- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 violation=1.5 Peak 1 (4.08, 8.13, 131.91 ppm): 6 chemical-shift based assignments, quality = 0.907, support = 4.11, residual support = 19.0: O HA1 GLY 25 - HN GLY 25 2.90 +/- 0.12 98.986% * 99.7111% (0.91 10.0 4.11 18.99) = 99.999% kept HB2 SER 45 - HN GLY 25 21.46 +/- 1.24 0.256% * 0.0777% (0.71 1.0 0.02 0.02) = 0.000% HA THR 106 - HN GLY 25 34.25 +/-10.17 0.165% * 0.0739% (0.67 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLY 25 70.18 +/-18.27 0.151% * 0.0739% (0.67 1.0 0.02 0.02) = 0.000% HB THR 106 - HN GLY 25 33.97 +/-10.59 0.190% * 0.0456% (0.41 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HN GLY 25 21.83 +/- 1.60 0.252% * 0.0178% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.805, support = 3.67, residual support = 20.3: O HA2 GLY 25 - HN GLY 25 2.51 +/- 0.18 62.651% * 74.1684% (0.91 10.0 3.36 18.99) = 82.854% kept O HA ALA 24 - HN GLY 25 3.07 +/- 0.30 37.257% * 25.8105% (0.32 10.0 5.12 26.43) = 17.146% kept HD3 PRO 17 - HN GLY 25 22.10 +/- 1.04 0.092% * 0.0210% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.15 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 = 6.15, residual support = 10.7: HG3 PRO 23 - HN GLY 25 3.85 +/- 0.29 82.344% * 96.6658% (0.29 6.16 10.74) = 99.844% kept HB2 LEU 71 - HN GLY 25 8.40 +/- 1.00 9.712% * 0.9974% (0.91 0.02 0.02) = 0.122% kept HB3 GLU- 19 - HN GLY 25 16.78 +/- 1.16 1.148% * 0.7776% (0.71 0.02 0.02) = 0.011% HB2 MET 46 - HN GLY 25 17.24 +/- 1.71 1.111% * 0.6172% (0.56 0.02 0.02) = 0.009% HB2 LYS+ 33 - HN GLY 25 12.69 +/- 1.62 3.046% * 0.1570% (0.14 0.02 0.02) = 0.006% HB3 GLU- 36 - HN GLY 25 17.06 +/- 1.39 1.103% * 0.3141% (0.29 0.02 0.02) = 0.004% HB3 GLN 56 - HN GLY 25 20.17 +/- 2.39 0.701% * 0.3141% (0.29 0.02 0.02) = 0.003% QB GLU- 94 - HN GLY 25 21.08 +/- 4.64 0.835% * 0.1570% (0.14 0.02 0.02) = 0.002% Distance limit 4.06 A violated in 0 structures by 0.04 A, kept. Peak 5 (7.41, 8.13, 131.91 ppm): 4 chemical-shift based assignments, quality = 0.893, support = 7.53, residual support = 39.1: HN MET 26 - HN GLY 25 1.91 +/- 0.30 98.194% * 99.6191% (0.89 7.53 39.06) = 99.999% kept HN LYS+ 66 - HN GLY 25 9.71 +/- 0.85 1.614% * 0.0371% (0.13 0.02 0.02) = 0.001% HE21 GLN 49 - HN GLY 25 18.73 +/- 1.90 0.175% * 0.1553% (0.52 0.02 0.02) = 0.000% HZ2 TRP 117 - HN GLY 25 63.46 +/-16.87 0.017% * 0.1884% (0.64 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.776, support = 5.79, residual support = 22.7: QB ALA 24 - HN GLY 25 3.53 +/- 0.19 61.950% * 52.3948% (0.74 6.12 26.43) = 79.866% kept QG1 VAL 4 - HN GLY 25 5.63 +/- 0.80 17.232% * 47.4028% (0.92 4.47 8.11) = 20.099% kept QD1 LEU 31 - HN GLY 25 7.10 +/- 1.63 17.248% * 0.0660% (0.29 0.02 0.02) = 0.028% QD1 ILE 48 - HN GLY 25 10.74 +/- 1.58 2.691% * 0.0959% (0.41 0.02 0.02) = 0.006% QG2 THR 10 - HN GLY 25 14.95 +/- 1.37 0.879% * 0.0406% (0.18 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 0.03 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 16.06 +/- 1.93 100.000% *100.0000% (0.92 0.02 0.02) = 100.000% kept Distance limit 4.56 A violated in 20 structures by 11.51 A, eliminated. Peak unassigned. Peak 8 (4.36, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.836, support = 5.82, residual support = 29.5: HB2 SER 67 - HN GLY 25 4.21 +/- 0.81 41.177% * 45.9753% (0.92 5.65 46.60) = 55.157% kept HA VAL 4 - HN GLY 25 4.66 +/- 0.49 33.382% * 42.5980% (0.77 6.22 8.11) = 41.430% kept HA LYS+ 69 - HN GLY 25 6.58 +/- 0.56 11.198% * 10.0025% (0.29 3.95 14.26) = 3.263% kept HA LYS+ 66 - HN GLY 25 9.00 +/- 0.64 4.176% * 1.0524% (0.35 0.34 0.02) = 0.128% kept HA ALA 65 - HN GLY 25 10.29 +/- 1.42 2.861% * 0.1370% (0.77 0.02 0.02) = 0.011% HA ASN 29 - HN GLY 25 12.21 +/- 1.15 1.837% * 0.0736% (0.41 0.02 0.02) = 0.004% HA ASP- 30 - HN GLY 25 10.61 +/- 1.22 3.933% * 0.0253% (0.14 0.02 0.02) = 0.003% HA LYS+ 58 - HN GLY 25 15.71 +/- 3.03 1.153% * 0.0799% (0.45 0.02 0.02) = 0.003% HA ARG+ 110 - HN GLY 25 43.12 +/-13.46 0.283% * 0.0560% (0.32 0.02 0.02) = 0.000% Distance limit 4.49 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 = 0.829, support = 3.58, residual support = 10.7: HA PRO 23 - HN GLY 25 3.78 +/- 0.38 91.972% * 96.5822% (0.83 3.58 10.74) = 99.962% kept HA LYS+ 20 - HN GLY 25 13.08 +/- 0.48 2.537% * 0.6009% (0.93 0.02 0.02) = 0.017% HA SER 45 - HN GLY 25 19.95 +/- 1.40 0.761% * 0.5996% (0.92 0.02 0.02) = 0.005% HA THR 41 - HN GLY 25 20.21 +/- 2.22 0.760% * 0.4812% (0.74 0.02 0.02) = 0.004% HB THR 10 - HN GLY 25 17.42 +/- 1.80 1.225% * 0.2470% (0.38 0.02 0.02) = 0.003% HA PHE 91 - HN GLY 25 25.06 +/- 2.80 0.396% * 0.5956% (0.92 0.02 0.02) = 0.003% HA TYR 100 - HN GLY 25 26.76 +/- 5.93 0.424% * 0.4128% (0.64 0.02 0.02) = 0.002% HB THR 11 - HN GLY 25 20.32 +/- 1.35 0.673% * 0.2255% (0.35 0.02 0.02) = 0.002% HA MET 96 - HN GLY 25 24.16 +/- 5.92 0.776% * 0.1052% (0.16 0.02 0.02) = 0.001% HA ASP- 93 - HN GLY 25 24.11 +/- 4.31 0.475% * 0.1498% (0.23 0.02 0.02) = 0.001% Distance limit 4.71 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 = 0.584, support = 5.15, residual support = 24.4: HB2 LEU 68 - HN GLY 25 4.21 +/- 1.32 28.623% * 19.9338% (0.49 6.14 28.14) = 29.776% kept HB2 MET 26 - HN GLY 25 3.93 +/- 0.45 25.541% * 16.7183% (0.60 4.19 39.06) = 22.283% kept HG2 GLU- 3 - HN GLY 25 5.51 +/- 1.06 15.734% * 23.4773% (0.67 5.24 8.19) = 19.277% kept HG LEU 68 - HN GLY 25 5.60 +/- 1.04 14.883% * 19.9951% (0.60 5.01 28.14) = 15.529% kept HG2 PRO 23 - HN GLY 25 5.00 +/- 0.31 12.938% * 19.4414% (0.64 4.59 10.74) = 13.127% kept HG3 GLU- 36 - HN GLY 25 16.67 +/- 1.65 0.414% * 0.1223% (0.92 0.02 0.02) = 0.003% HG3 GLU- 19 - HN GLY 25 16.45 +/- 1.32 0.497% * 0.0649% (0.49 0.02 0.02) = 0.002% HG2 GLN 49 - HN GLY 25 16.45 +/- 1.75 0.484% * 0.0553% (0.41 0.02 0.02) = 0.001% QG GLU- 89 - HN GLY 25 21.41 +/- 1.37 0.180% * 0.0798% (0.60 0.02 0.02) = 0.001% QG GLU- 98 - HN GLY 25 21.76 +/- 4.89 0.325% * 0.0421% (0.32 0.02 0.02) = 0.001% QG GLU- 101 - HN GLY 25 24.84 +/- 5.75 0.142% * 0.0507% (0.38 0.02 0.02) = 0.000% QG GLU- 94 - HN GLY 25 21.37 +/- 4.81 0.238% * 0.0190% (0.14 0.02 0.02) = 0.000% Distance limit 4.67 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 = 6.53, residual support = 26.4: HN ALA 24 - HN GLY 25 2.90 +/- 0.47 95.899% * 99.1730% (0.67 6.53 26.43) = 99.984% kept HN ALA 65 - HN GLY 25 10.49 +/- 1.23 3.557% * 0.4035% (0.89 0.02 0.02) = 0.015% HD21 ASN 12 - HN GLY 25 21.45 +/- 2.21 0.347% * 0.2200% (0.49 0.02 0.02) = 0.001% HN LYS+ 109 - HN GLY 25 39.85 +/-12.57 0.197% * 0.2035% (0.45 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.02 A, kept. Peak 12 (8.38, 8.13, 131.91 ppm): 6 chemical-shift based assignments, quality = 0.829, support = 4.68, residual support = 8.1: HN VAL 4 - HN GLY 25 6.76 +/- 0.74 74.135% * 98.7239% (0.83 4.68 8.11) = 99.876% kept HN LEU 50 - HN GLY 25 13.56 +/- 2.05 15.316% * 0.4692% (0.92 0.02 0.02) = 0.098% HN GLU- 98 - HN GLY 25 24.60 +/- 5.26 2.493% * 0.2662% (0.52 0.02 0.02) = 0.009% HN ASP- 104 - HN GLY 25 30.38 +/- 8.16 2.025% * 0.2662% (0.52 0.02 0.02) = 0.007% HN ARG+ 110 - HN GLY 25 42.00 +/-13.79 2.026% * 0.2108% (0.41 0.02 0.02) = 0.006% HN THR 11 - HN GLY 25 18.90 +/- 1.36 4.006% * 0.0636% (0.13 0.02 0.02) = 0.003% Distance limit 5.09 A violated in 11 structures by 1.67 A, kept. Peak 13 (3.89, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.742, support = 3.86, residual support = 36.6: HB3 SER 67 - HN GLY 25 5.59 +/- 0.84 41.622% * 43.6725% (0.71 4.01 46.60) = 49.831% kept HA LEU 68 - HN GLY 25 5.89 +/- 0.57 36.844% * 47.2069% (0.80 3.81 28.14) = 47.680% kept HB3 SER 27 - HN GLY 25 8.65 +/- 0.57 11.402% * 7.7927% (0.29 1.77 0.02) = 2.436% kept HA LYS+ 33 - HN GLY 25 14.00 +/- 1.16 2.849% * 0.2634% (0.85 0.02 0.02) = 0.021% HA VAL 38 - HN GLY 25 17.84 +/- 1.17 1.386% * 0.2475% (0.80 0.02 0.02) = 0.009% QB SER 95 - HN GLY 25 20.80 +/- 5.85 2.138% * 0.1173% (0.38 0.02 0.02) = 0.007% HA1 GLY 108 - HN GLY 25 38.73 +/-12.16 0.909% * 0.1960% (0.64 0.02 0.02) = 0.005% HB3 SER 45 - HN GLY 25 21.89 +/- 1.29 0.701% * 0.2475% (0.80 0.02 0.02) = 0.005% HA VAL 39 - HN GLY 25 20.12 +/- 1.82 1.005% * 0.1389% (0.45 0.02 0.02) = 0.004% HB THR 41 - HN GLY 25 20.42 +/- 2.57 1.145% * 0.1173% (0.38 0.02 0.02) = 0.004% Distance limit 5.22 A violated in 0 structures by 0.09 A, kept. Peak 14 (4.23, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.701, support = 4.36, residual support = 26.2: HA MET 26 - HN GLY 25 4.38 +/- 0.31 63.749% * 28.8599% (0.56 3.83 39.06) = 58.759% kept HA GLU- 3 - HN GLY 25 7.05 +/- 0.92 19.226% * 64.7797% (0.92 5.26 8.19) = 39.777% kept HB THR 2 - HN GLY 25 9.63 +/- 1.50 8.594% * 5.2344% (0.45 0.87 0.17) = 1.437% kept HA LEU 71 - HN GLY 25 10.26 +/- 0.68 5.437% * 0.0619% (0.23 0.02 0.02) = 0.011% HA GLU- 94 - HN GLY 25 24.01 +/- 5.67 0.708% * 0.1506% (0.56 0.02 0.02) = 0.003% HA ALA 116 - HN GLY 25 59.27 +/-16.86 0.439% * 0.2349% (0.88 0.02 0.02) = 0.003% HB THR 85 - HN GLY 25 23.14 +/- 1.27 0.486% * 0.2075% (0.77 0.02 0.02) = 0.003% HA GLU- 101 - HN GLY 25 26.96 +/- 6.53 0.431% * 0.2293% (0.85 0.02 0.02) = 0.003% HA LYS+ 99 - HN GLY 25 25.53 +/- 5.57 0.480% * 0.1209% (0.45 0.02 0.02) = 0.002% HA LYS+ 92 - HN GLY 25 25.42 +/- 3.84 0.450% * 0.1209% (0.45 0.02 0.02) = 0.002% Distance limit 4.88 A violated in 0 structures by 0.02 A, kept. Peak 15 (1.79, 8.13, 131.91 ppm): 5 chemical-shift based assignments, quality = 0.904, support = 4.5, residual support = 8.05: QB GLU- 3 - HN GLY 25 5.45 +/- 0.87 65.355% * 93.6418% (0.91 4.57 8.19) = 98.303% kept HB3 LYS+ 66 - HN GLY 25 9.22 +/- 0.63 17.761% * 5.7195% (0.74 0.34 0.02) = 1.632% kept HD2 LYS+ 20 - HN GLY 25 13.21 +/- 1.65 7.003% * 0.3194% (0.71 0.02 0.02) = 0.036% HB2 LEU 61 - HN GLY 25 14.38 +/- 1.84 6.673% * 0.2366% (0.52 0.02 0.02) = 0.025% HB3 MET 46 - HN GLY 25 16.82 +/- 1.66 3.208% * 0.0827% (0.18 0.02 0.02) = 0.004% Distance limit 5.26 A violated in 0 structures by 0.37 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 = 6.16, residual support = 49.5: O HA HIS 80 - HN ALA 81 2.22 +/- 0.06 100.000% *100.0000% (0.75 10.0 6.16 49.52) = 100.000% kept Distance limit 2.96 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 = 0.789, support = 6.64, residual support = 35.0: O QB ALA 81 - HN ALA 81 2.49 +/- 0.14 34.691% * 56.7536% (0.75 10.0 3.84 16.76) = 55.058% kept QG2 THR 10 - HN ALA 81 2.57 +/- 0.85 40.459% * 35.4875% (0.90 1.0 10.51 60.85) = 40.152% kept QG2 THR 11 - HN ALA 81 4.16 +/- 1.28 22.344% * 7.6616% (0.32 1.0 6.34 27.55) = 4.788% kept HG3 LYS+ 32 - HN ALA 81 10.22 +/- 3.38 0.918% * 0.0401% (0.53 1.0 0.02 0.02) = 0.001% HB3 LEU 50 - HN ALA 81 9.70 +/- 0.76 0.584% * 0.0197% (0.26 1.0 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ALA 81 9.54 +/- 1.56 0.639% * 0.0177% (0.23 1.0 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 81 11.85 +/- 1.53 0.364% * 0.0197% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.933, support = 5.29, residual support = 26.1: HA THR 11 - HN ALA 81 4.40 +/- 0.74 69.886% * 85.2465% (0.94 5.53 27.55) = 94.552% kept HA MET 46 - HN ALA 81 6.67 +/- 0.79 23.424% * 14.6153% (0.82 1.09 0.98) = 5.433% kept HA PHE 51 - HN ALA 81 10.59 +/- 0.66 6.690% * 0.1382% (0.42 0.02 0.16) = 0.015% Distance limit 3.47 A violated in 3 structures by 0.84 A, kept. Peak 20 (0.85, 8.69, 131.78 ppm): 12 chemical-shift based assignments, quality = 0.719, support = 8.75, residual support = 46.6: QG2 THR 10 - HN ALA 81 2.57 +/- 0.85 47.216% * 42.2403% (0.68 10.51 60.85) = 71.928% kept QG2 ILE 79 - HN ALA 81 4.08 +/- 0.46 18.583% * 22.5352% (0.72 5.32 14.08) = 15.103% kept QG2 ILE 9 - HN ALA 81 5.09 +/- 1.66 9.976% * 19.3069% (0.92 3.55 5.75) = 6.946% kept QD1 ILE 9 - HN ALA 81 5.60 +/- 1.92 12.102% * 13.1866% (0.94 2.38 5.75) = 5.755% kept QG2 VAL 84 - HN ALA 81 7.50 +/- 0.89 3.097% * 2.1621% (0.75 0.49 0.02) = 0.241% kept QG1 VAL 84 - HN ALA 81 9.26 +/- 0.90 1.934% * 0.1099% (0.93 0.02 0.02) = 0.008% QG2 VAL 39 - HN ALA 81 9.05 +/- 2.58 1.697% * 0.1070% (0.91 0.02 0.02) = 0.007% QD1 LEU 68 - HN ALA 81 10.76 +/- 1.31 1.079% * 0.0994% (0.84 0.02 0.02) = 0.004% QD1 LEU 50 - HN ALA 81 9.67 +/- 0.88 1.299% * 0.0583% (0.49 0.02 0.02) = 0.003% QD1 LEU 7 - HN ALA 81 8.42 +/- 0.73 2.023% * 0.0342% (0.29 0.02 0.02) = 0.002% QD2 LEU 37 - HN ALA 81 12.20 +/- 1.32 0.613% * 0.0926% (0.79 0.02 0.02) = 0.002% HG LEU 71 - HN ALA 81 14.48 +/- 1.64 0.383% * 0.0673% (0.57 0.02 0.02) = 0.001% Distance limit 4.09 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 = 0.888, support = 5.04, residual support = 16.7: O HA ALA 81 - HN ALA 81 2.92 +/- 0.02 93.440% * 96.7533% (0.89 10.0 5.05 16.76) = 99.811% kept HA LEU 50 - HN ALA 81 7.75 +/- 0.71 5.391% * 3.1464% (0.42 1.0 1.37 0.02) = 0.187% kept HA TYR 22 - HN ALA 81 13.05 +/- 1.40 1.169% * 0.1003% (0.92 1.0 0.02 0.02) = 0.001% Distance limit 3.95 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 = 8.08, residual support = 60.8: T HN THR 10 - HN ALA 81 4.02 +/- 1.78 87.740% * 99.9765% (0.89 10.00 8.08 60.85) = 99.997% kept HN LYS+ 58 - HN ALA 81 10.46 +/- 0.77 12.260% * 0.0235% (0.21 1.00 0.02 0.02) = 0.003% Distance limit 4.44 A violated in 4 structures by 0.55 A, kept. Peak 23 (0.67, 8.69, 131.78 ppm): 4 chemical-shift based assignments, quality = 0.259, support = 9.3, residual support = 54.1: QG2 THR 10 - HN ALA 81 2.57 +/- 0.85 63.826% * 53.2977% (0.24 10.51 60.85) = 82.654% kept QD1 ILE 48 - HN ALA 81 4.86 +/- 0.94 12.119% * 29.6470% (0.57 2.43 23.83) = 8.729% kept QG1 VAL 82 - HN ALA 81 5.09 +/- 0.69 21.122% * 16.7472% (0.16 4.74 19.79) = 8.595% kept QD1 LEU 31 - HN ALA 81 8.21 +/- 1.73 2.933% * 0.3080% (0.72 0.02 0.02) = 0.022% Distance limit 4.42 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 = 0.888, support = 5.53, residual support = 49.5: HB3 HIS 80 - HN ALA 81 4.17 +/- 0.27 69.242% * 97.9179% (0.89 5.54 49.52) = 99.911% kept QG MET 18 - HN ALA 81 7.58 +/- 1.71 18.514% * 0.1154% (0.29 0.02 0.02) = 0.031% QB ASN 29 - HN ALA 81 13.38 +/- 1.79 2.898% * 0.3123% (0.79 0.02 0.02) = 0.013% HB3 TYR 5 - HN ALA 81 13.25 +/- 1.10 2.513% * 0.2857% (0.72 0.02 0.02) = 0.011% QE LYS+ 99 - HN ALA 81 17.56 +/- 4.52 2.100% * 0.3243% (0.82 0.02 0.02) = 0.010% HB3 ASP- 93 - HN ALA 81 15.54 +/- 2.98 1.885% * 0.3353% (0.84 0.02 0.02) = 0.009% HB3 ASP- 6 - HN ALA 81 14.50 +/- 0.78 1.782% * 0.3353% (0.84 0.02 0.02) = 0.009% HB3 ASP- 75 - HN ALA 81 17.26 +/- 0.82 1.066% * 0.3738% (0.94 0.02 0.02) = 0.006% Distance limit 4.55 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 = 0.896, support = 3.55, residual support = 26.8: HB THR 11 - HN ALA 81 5.39 +/- 1.51 42.316% * 90.3060% (0.91 3.63 27.55) = 97.420% kept HA THR 14 - HN ALA 81 8.56 +/- 0.85 15.878% * 4.8035% (0.53 0.33 0.02) = 1.944% kept HA SER 45 - HN ALA 81 10.91 +/- 0.82 6.327% * 2.3522% (0.46 0.19 0.02) = 0.379% kept HA LYS+ 20 - HN ALA 81 11.23 +/- 1.70 7.511% * 0.2710% (0.49 0.02 0.02) = 0.052% HA THR 41 - HN ALA 81 13.16 +/- 1.52 4.402% * 0.4619% (0.84 0.02 0.02) = 0.052% HA ASP- 93 - HN ALA 81 14.79 +/- 2.35 3.473% * 0.4468% (0.82 0.02 0.02) = 0.040% HA PHE 91 - HN ALA 81 12.85 +/- 2.19 4.834% * 0.2309% (0.42 0.02 0.02) = 0.028% HA PRO 23 - HN ALA 81 16.25 +/- 1.19 2.207% * 0.4124% (0.75 0.02 0.02) = 0.023% HA ASP- 90 - HN ALA 81 12.88 +/- 1.99 4.570% * 0.1933% (0.35 0.02 0.02) = 0.023% HA THR 62 - HN ALA 81 12.78 +/- 2.29 6.824% * 0.1284% (0.23 0.02 0.02) = 0.022% HA MET 96 - HN ALA 81 18.63 +/- 2.42 1.659% * 0.3936% (0.72 0.02 0.02) = 0.017% Distance limit 4.41 A violated in 9 structures by 1.11 A, kept. Peak 26 (8.54, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.868, support = 0.02, residual support = 0.02: HN TYR 22 - HN ALA 81 12.78 +/- 1.19 61.728% * 86.6072% (0.94 0.02 0.02) = 91.251% kept HN GLU- 94 - HN ALA 81 15.75 +/- 2.52 38.272% * 13.3928% (0.15 0.02 0.02) = 8.749% kept Distance limit 4.19 A violated in 20 structures by 7.85 A, eliminated. Peak unassigned. Peak 27 (9.23, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 6.66, residual support = 49.5: T HN HIS 80 - HN ALA 81 4.37 +/- 0.14 94.439% * 99.8515% (0.87 10.00 6.66 49.52) = 99.996% kept HN GLY 76 - HN ALA 81 13.90 +/- 0.60 2.978% * 0.0700% (0.61 1.00 0.02 0.02) = 0.002% HN ASP- 6 - HN ALA 81 14.62 +/- 0.79 2.582% * 0.0785% (0.68 1.00 0.02 0.02) = 0.002% Distance limit 5.13 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 = 0.657, support = 5.21, residual support = 47.1: HA THR 10 - HN ALA 81 3.55 +/- 0.64 58.748% * 44.0994% (0.65 5.78 60.85) = 74.991% kept HA ASN 12 - HN ALA 81 6.46 +/- 1.17 16.888% * 31.1541% (0.94 2.81 0.41) = 15.229% kept HA ILE 79 - HN ALA 81 5.94 +/- 0.26 15.161% * 19.1167% (0.32 5.04 14.08) = 8.390% kept HA GLN 49 - HN ALA 81 7.06 +/- 0.37 8.595% * 5.5857% (0.21 2.26 18.21) = 1.390% kept HA ASP- 54 - HN ALA 81 17.41 +/- 1.12 0.608% * 0.0440% (0.19 0.02 0.02) = 0.001% Distance limit 4.86 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 = 0.816, support = 6.3, residual support = 45.8: HD2 HIS 80 - HN ALA 81 4.62 +/- 0.69 69.320% * 84.3389% (0.84 6.64 49.52) = 92.406% kept QE PHE 51 - HN ALA 81 6.56 +/- 0.73 30.680% * 15.6611% (0.49 2.10 0.16) = 7.594% kept Distance limit 5.39 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 = 5.54, residual support = 49.5: HB2 HIS 80 - HN ALA 81 4.36 +/- 0.24 90.709% * 99.5628% (0.94 5.54 49.52) = 99.978% kept QB TYR 77 - HN ALA 81 10.12 +/- 0.50 7.683% * 0.2040% (0.53 0.02 0.02) = 0.017% HD2 ARG+ 74 - HN ALA 81 17.42 +/- 1.27 1.608% * 0.2331% (0.61 0.02 0.02) = 0.004% Distance limit 4.87 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 = 7.53: O HD1 TRP 117 - HE1 TRP 117 2.64 +/- 0.00 99.972% * 99.9072% (0.78 10.0 1.00 7.53) = 100.000% kept QD PHE 91 - HE1 TRP 117 51.14 +/- 9.80 0.028% * 0.0928% (0.36 1.0 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 = 7.53: O HZ2 TRP 117 - HE1 TRP 117 2.85 +/- 0.00 99.863% * 99.6457% (0.80 10.0 1.00 7.53) = 100.000% kept HN MET 26 - HE1 TRP 117 62.50 +/-16.43 0.089% * 0.1537% (0.62 1.0 0.02 0.02) = 0.000% HE21 GLN 49 - HE1 TRP 117 60.91 +/-14.05 0.047% * 0.2006% (0.80 1.0 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 = 0.457, support = 1.36, residual support = 3.86: O HA LYS+ 120 - HN LYS+ 120 2.54 +/- 0.24 42.387% * 77.4404% (0.54 10.0 1.50 5.17) = 71.859% kept O HA LYS+ 119 - HN LYS+ 120 2.27 +/- 0.03 57.548% * 22.3379% (0.24 10.0 1.00 0.52) = 28.141% kept HA1 GLY 25 - HN LYS+ 120 69.36 +/-18.07 0.045% * 0.0367% (0.19 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 120 43.03 +/- 4.84 0.012% * 0.1033% (0.54 1.0 0.02 0.02) = 0.000% HA LYS+ 34 - HN LYS+ 120 66.20 +/-15.38 0.009% * 0.0818% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 4.57 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 = 1.73, residual support = 5.04: O QB LYS+ 120 - HN LYS+ 120 2.43 +/- 0.34 75.419% * 91.7068% (0.41 10.0 1.74 5.17) = 97.341% kept QB LYS+ 119 - HN LYS+ 120 3.65 +/- 0.08 24.485% * 7.7155% (0.41 1.0 1.46 0.52) = 2.659% kept QD LYS+ 109 - HN LYS+ 120 31.42 +/- 3.47 0.044% * 0.1464% (0.56 1.0 0.02 0.02) = 0.000% HB VAL 4 - HN LYS+ 120 70.03 +/-18.21 0.023% * 0.1416% (0.54 1.0 0.02 0.02) = 0.000% QB LYS+ 92 - HN LYS+ 120 54.53 +/- 9.86 0.010% * 0.1307% (0.50 1.0 0.02 0.02) = 0.000% HG LEU 37 - HN LYS+ 120 65.40 +/-15.35 0.009% * 0.0859% (0.33 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LYS+ 120 64.94 +/-15.47 0.009% * 0.0732% (0.28 1.0 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 = 2.4, residual support = 5.17: QG LYS+ 120 - HN LYS+ 120 3.61 +/- 0.54 98.528% * 95.0169% (0.60 2.40 5.17) = 99.993% kept HG3 LYS+ 58 - HN LYS+ 120 69.72 +/-18.01 0.308% * 0.7760% (0.59 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN LYS+ 120 69.26 +/-17.13 0.218% * 0.4404% (0.34 0.02 0.02) = 0.001% HB3 LEU 28 - HN LYS+ 120 66.89 +/-15.39 0.114% * 0.5307% (0.41 0.02 0.02) = 0.001% QG LYS+ 109 - HN LYS+ 120 31.08 +/- 3.35 0.215% * 0.2532% (0.19 0.02 0.02) = 0.001% HB3 LEU 35 - HN LYS+ 120 66.40 +/-15.30 0.065% * 0.7917% (0.60 0.02 0.02) = 0.001% HG2 LYS+ 20 - HN LYS+ 120 67.28 +/-15.44 0.069% * 0.7357% (0.56 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN LYS+ 120 67.45 +/-15.66 0.088% * 0.5307% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN LYS+ 120 69.13 +/-17.19 0.121% * 0.2798% (0.21 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 120 55.15 +/-12.14 0.096% * 0.2649% (0.20 0.02 0.02) = 0.000% HB3 LEU 7 - HN LYS+ 120 68.81 +/-16.69 0.123% * 0.1266% (0.10 0.02 0.02) = 0.000% HG3 ARG+ 47 - HN LYS+ 120 66.02 +/-13.72 0.054% * 0.2532% (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 = 7.48, residual support = 47.5: O HA ILE 79 - HN HIS 80 2.25 +/- 0.09 91.794% * 85.5937% (0.65 10.0 7.52 47.84) = 98.932% kept HA THR 10 - HN HIS 80 6.22 +/- 0.94 5.949% * 14.2424% (0.64 1.0 3.40 19.90) = 1.067% kept HA ASN 12 - HN HIS 80 10.24 +/- 1.11 1.113% * 0.0467% (0.36 1.0 0.02 9.02) = 0.001% HA ASP- 83 - HN HIS 80 11.32 +/- 0.37 0.741% * 0.0432% (0.33 1.0 0.02 0.02) = 0.000% HA ASP- 54 - HN HIS 80 13.91 +/- 0.88 0.402% * 0.0741% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.26 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 = 6.6, residual support = 97.4: O HB2 HIS 80 - HN HIS 80 2.50 +/- 0.29 92.790% * 95.3942% (0.67 10.0 6.61 97.69) = 99.716% kept QB TYR 77 - HN HIS 80 6.75 +/- 0.49 5.560% * 4.5174% (0.47 1.0 1.37 0.02) = 0.283% kept HD2 ARG+ 74 - HN HIS 80 13.52 +/- 1.30 0.660% * 0.0736% (0.52 1.0 0.02 0.02) = 0.001% HA ARG+ 74 - HN HIS 80 11.78 +/- 1.05 0.990% * 0.0149% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.91 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 = 5.89, residual support = 97.7: O HB3 HIS 80 - HN HIS 80 3.09 +/- 0.35 87.466% * 99.4467% (0.67 10.0 5.89 97.69) = 99.990% kept HB3 TYR 5 - HN HIS 80 10.48 +/- 0.83 2.553% * 0.0870% (0.59 1.0 0.02 0.02) = 0.003% QG MET 18 - HN HIS 80 9.53 +/- 1.37 4.138% * 0.0412% (0.28 1.0 0.02 0.02) = 0.002% QB ASN 29 - HN HIS 80 12.96 +/- 1.43 1.618% * 0.0729% (0.49 1.0 0.02 0.02) = 0.001% HB3 ASP- 6 - HN HIS 80 12.78 +/- 0.54 1.312% * 0.0803% (0.54 1.0 0.02 0.02) = 0.001% HB3 ASP- 75 - HN HIS 80 14.08 +/- 0.58 1.004% * 0.0983% (0.66 1.0 0.02 0.02) = 0.001% HB3 ASP- 93 - HN HIS 80 16.83 +/- 4.16 1.000% * 0.0968% (0.65 1.0 0.02 0.02) = 0.001% QE LYS+ 99 - HN HIS 80 18.78 +/- 4.71 0.909% * 0.0767% (0.52 1.0 0.02 0.02) = 0.001% Distance limit 4.03 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 = 0.531, support = 6.46, residual support = 41.7: QD1 ILE 79 - HN HIS 80 3.46 +/- 0.70 38.766% * 60.0701% (0.59 7.11 47.84) = 82.718% kept QG2 THR 10 - HN HIS 80 5.13 +/- 1.26 17.733% * 16.0269% (0.24 4.59 19.90) = 10.096% kept QG2 ILE 48 - HN HIS 80 4.60 +/- 0.73 20.024% * 4.8712% (0.17 2.01 1.92) = 3.465% kept QG1 VAL 82 - HN HIS 80 7.10 +/- 0.77 5.099% * 8.7737% (0.28 2.19 2.60) = 1.589% kept QD1 LEU 57 - HN HIS 80 6.57 +/- 0.39 6.253% * 4.8795% (0.59 0.58 0.13) = 1.084% kept QG2 VAL 73 - HN HIS 80 6.89 +/- 0.94 6.767% * 2.2884% (0.57 0.28 0.02) = 0.550% kept QD2 LEU 35 - HN HIS 80 8.45 +/- 2.33 4.772% * 2.9212% (0.21 0.97 0.47) = 0.495% kept QG2 VAL 4 - HN HIS 80 14.12 +/- 0.78 0.586% * 0.1689% (0.59 0.02 0.02) = 0.004% Distance limit 4.30 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 = 0.546, support = 5.92, residual support = 77.6: HD2 HIS 80 - HN HIS 80 4.97 +/- 0.48 42.764% * 77.4177% (0.64 6.63 97.69) = 71.921% kept QE PHE 51 - HN HIS 80 4.45 +/- 0.53 57.236% * 22.5823% (0.30 4.08 26.10) = 28.079% kept Distance limit 4.62 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 = 0.647, support = 7.76, residual support = 40.8: QG2 ILE 79 - HN HIS 80 2.74 +/- 0.46 51.643% * 48.8716% (0.67 8.60 47.84) = 81.753% kept QG2 ILE 9 - HN HIS 80 6.19 +/- 1.89 11.358% * 21.4356% (0.63 4.05 0.89) = 7.886% kept QG2 THR 10 - HN HIS 80 5.13 +/- 1.26 13.161% * 18.4030% (0.47 4.59 19.90) = 7.845% kept QD1 ILE 9 - HN HIS 80 6.42 +/- 1.81 7.761% * 7.1718% (0.57 1.50 0.89) = 1.803% kept QD1 LEU 50 - HN HIS 80 6.14 +/- 0.84 6.006% * 3.5373% (0.15 2.77 11.64) = 0.688% kept QG2 VAL 84 - HN HIS 80 9.01 +/- 0.93 1.734% * 0.1144% (0.68 0.02 0.02) = 0.006% QD1 LEU 68 - HN HIS 80 8.72 +/- 1.27 2.210% * 0.0649% (0.38 0.02 0.02) = 0.005% HG LEU 71 - HN HIS 80 11.49 +/- 1.71 1.187% * 0.1058% (0.63 0.02 0.02) = 0.004% QG1 VAL 84 - HN HIS 80 10.81 +/- 0.99 1.083% * 0.1028% (0.61 0.02 0.02) = 0.004% QG2 VAL 39 - HN HIS 80 11.85 +/- 1.91 0.871% * 0.1084% (0.64 0.02 0.02) = 0.003% QD2 LEU 61 - HN HIS 80 8.30 +/- 1.32 2.558% * 0.0286% (0.17 0.02 0.02) = 0.002% QD2 LEU 37 - HN HIS 80 14.05 +/- 1.42 0.429% * 0.0558% (0.33 0.02 0.02) = 0.001% Distance limit 3.82 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 = 0.628, support = 4.52, residual support = 20.5: HA LEU 50 - HN HIS 80 3.47 +/- 0.70 69.832% * 56.9958% (0.65 4.63 11.64) = 76.713% kept HA ALA 81 - HN HIS 80 5.01 +/- 0.18 28.171% * 42.8799% (0.54 4.19 49.52) = 23.282% kept HA TYR 22 - HN HIS 80 11.76 +/- 1.20 1.997% * 0.1243% (0.33 0.02 0.02) = 0.005% Distance limit 4.78 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 = 9.57, residual support = 110.2: T HN GLN 49 - HN HIS 80 2.55 +/- 0.53 100.000% *100.0000% (0.19 10.00 9.57 110.21) = 100.000% kept Distance limit 4.95 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 = 0.587, support = 4.51, residual support = 26.1: QD PHE 51 - HN HIS 80 4.29 +/- 0.51 92.232% * 99.4913% (0.59 4.51 26.10) = 99.957% kept QD TYR 5 - HN HIS 80 10.29 +/- 0.83 7.768% * 0.5087% (0.68 0.02 0.02) = 0.043% Distance limit 5.18 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 = 6.66, residual support = 49.5: T HN ALA 81 - HN HIS 80 4.37 +/- 0.14 95.813% * 99.8886% (0.61 10.00 6.66 49.52) = 99.995% kept HN SER 67 - HN HIS 80 14.54 +/- 2.08 4.187% * 0.1114% (0.68 1.00 0.02 0.02) = 0.005% Distance limit 4.84 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 = 6.14, residual support = 97.7: O HA HIS 80 - HN HIS 80 2.91 +/- 0.02 100.000% *100.0000% (0.61 10.0 6.14 97.69) = 100.000% kept Distance limit 4.22 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 = 0.546, support = 5.68, residual support = 34.8: HG13 ILE 79 - HN HIS 80 4.89 +/- 0.37 25.335% * 52.0491% (0.63 6.79 47.84) = 59.382% kept QG2 THR 10 - HN HIS 80 5.13 +/- 1.26 26.857% * 18.1660% (0.32 4.59 19.90) = 21.970% kept HG LEU 50 - HN HIS 80 6.07 +/- 0.69 14.991% * 25.7177% (0.59 3.57 11.64) = 17.362% kept HG12 ILE 48 - HN HIS 80 7.24 +/- 0.54 7.912% * 2.3969% (0.12 1.65 1.92) = 0.854% kept HB3 LYS+ 58 - HN HIS 80 7.42 +/- 0.75 8.229% * 0.9975% (0.16 0.50 0.15) = 0.370% kept HG LEU 31 - HN HIS 80 8.88 +/- 1.46 4.833% * 0.1141% (0.47 0.02 0.02) = 0.025% HB3 LEU 31 - HN HIS 80 10.61 +/- 1.53 3.063% * 0.1007% (0.41 0.02 0.02) = 0.014% HB3 LEU 61 - HN HIS 80 9.90 +/- 1.16 3.844% * 0.0370% (0.15 0.02 0.02) = 0.006% QG LYS+ 99 - HN HIS 80 18.72 +/- 4.44 0.926% * 0.1533% (0.63 0.02 0.02) = 0.006% QG LYS+ 21 - HN HIS 80 12.86 +/- 0.92 1.412% * 0.0745% (0.30 0.02 0.02) = 0.005% QG LYS+ 92 - HN HIS 80 15.02 +/- 3.58 2.267% * 0.0329% (0.13 0.02 0.02) = 0.003% QB ALA 116 - HN HIS 80 47.46 +/-12.32 0.332% * 0.1603% (0.65 0.02 0.02) = 0.002% Distance limit 4.73 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 = 0.653, support = 7.42, residual support = 109.9: HB2 GLN 49 - HN HIS 80 3.12 +/- 0.75 81.723% * 96.8298% (0.65 7.43 110.21) = 99.755% kept HG2 MET 46 - HN HIS 80 8.15 +/- 0.90 6.924% * 2.4933% (0.28 0.45 0.37) = 0.218% kept HB3 TYR 22 - HN HIS 80 9.34 +/- 1.03 4.996% * 0.2255% (0.57 0.02 0.02) = 0.014% HB VAL 84 - HN HIS 80 11.67 +/- 0.93 2.210% * 0.2421% (0.61 0.02 0.02) = 0.007% HG2 GLU- 19 - HN HIS 80 11.93 +/- 1.54 2.855% * 0.1420% (0.36 0.02 0.02) = 0.005% QG GLU- 94 - HN HIS 80 15.78 +/- 3.98 1.293% * 0.0673% (0.17 0.02 0.02) = 0.001% Distance limit 4.87 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 = 7.84, residual support = 43.0: HA ILE 9 - HN ILE 79 5.17 +/- 1.35 100.000% *100.0000% (0.80 7.84 42.95) = 100.000% kept Distance limit 4.09 A violated in 8 structures by 1.24 A, kept. Peak 61 (1.78, 9.19, 127.38 ppm): 9 chemical-shift based assignments, quality = 0.304, support = 6.14, residual support = 79.0: QB ARG+ 78 - HN ILE 79 3.66 +/- 0.22 79.318% * 95.6637% (0.30 6.15 79.09) = 99.849% kept HD2 LYS+ 20 - HN ILE 79 9.49 +/- 0.82 5.153% * 0.8809% (0.86 0.02 0.02) = 0.060% HB2 LEU 61 - HN ILE 79 12.72 +/- 1.80 2.440% * 0.9107% (0.89 0.02 0.02) = 0.029% QD1 LEU 71 - HN ILE 79 10.30 +/- 1.58 4.580% * 0.3752% (0.37 0.02 0.02) = 0.023% HB3 LYS+ 66 - HN ILE 79 16.16 +/- 2.36 1.217% * 0.8634% (0.84 0.02 0.02) = 0.014% QB GLU- 3 - HN ILE 79 14.73 +/- 0.97 1.314% * 0.6628% (0.65 0.02 0.02) = 0.011% HB3 LEU 71 - HN ILE 79 11.59 +/- 1.38 3.070% * 0.1599% (0.16 0.02 0.02) = 0.006% HD2 LYS+ 34 - HN ILE 79 12.84 +/- 1.70 2.221% * 0.1408% (0.14 0.02 0.02) = 0.004% QB LYS+ 109 - HN ILE 79 34.72 +/-11.46 0.689% * 0.3426% (0.33 0.02 0.02) = 0.003% Distance limit 4.39 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 = 0.711, support = 7.52, residual support = 163.2: HG12 ILE 79 - HN ILE 79 3.84 +/- 0.32 39.907% * 46.2209% (0.82 8.13 241.44) = 55.785% kept HG2 ARG+ 78 - HN ILE 79 4.29 +/- 0.88 32.439% * 26.8849% (0.61 6.35 79.09) = 26.376% kept HG13 ILE 9 - HN ILE 79 6.34 +/- 1.94 22.839% * 25.6621% (0.50 7.36 42.95) = 17.726% kept HB3 LYS+ 58 - HN ILE 79 8.96 +/- 0.41 3.077% * 1.1815% (0.88 0.19 0.02) = 0.110% kept HB2 LYS+ 21 - HN ILE 79 11.25 +/- 0.89 1.738% * 0.0506% (0.37 0.02 0.02) = 0.003% Distance limit 4.04 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 = 7.69, residual support = 79.1: O HA ARG+ 78 - HN ILE 79 2.26 +/- 0.06 100.000% *100.0000% (0.82 10.0 7.69 79.09) = 100.000% kept Distance limit 3.44 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 = 0.83, support = 7.66, residual support = 140.1: QG2 ILE 79 - HN ILE 79 3.55 +/- 0.24 30.454% * 30.2966% (0.82 8.54 241.44) = 49.011% kept QG2 ILE 9 - HN ILE 79 5.60 +/- 1.60 14.214% * 31.1398% (0.88 8.17 42.95) = 23.513% kept QD1 ILE 9 - HN ILE 79 5.13 +/- 1.91 20.892% * 20.4197% (0.84 5.62 42.95) = 22.662% kept QG2 THR 10 - HN ILE 79 7.13 +/- 0.89 4.797% * 17.2090% (0.63 6.30 44.68) = 4.385% kept QD1 LEU 7 - HN ILE 79 4.53 +/- 0.66 14.767% * 0.5049% (0.16 0.75 0.19) = 0.396% kept QD1 LEU 50 - HN ILE 79 6.49 +/- 0.91 6.963% * 0.0262% (0.30 0.02 10.51) = 0.010% QD1 LEU 68 - HN ILE 79 8.23 +/- 1.35 3.243% * 0.0558% (0.65 0.02 0.02) = 0.010% QG2 VAL 39 - HN ILE 79 12.35 +/- 1.97 0.912% * 0.0767% (0.89 0.02 0.02) = 0.004% QG2 VAL 84 - HN ILE 79 12.00 +/- 0.87 0.841% * 0.0727% (0.84 0.02 0.02) = 0.003% QG1 VAL 84 - HN ILE 79 13.80 +/- 0.94 0.583% * 0.0754% (0.87 0.02 0.02) = 0.002% HG LEU 71 - HN ILE 79 13.23 +/- 1.25 0.591% * 0.0616% (0.71 0.02 0.02) = 0.002% QD2 LEU 37 - HN ILE 79 13.86 +/- 1.66 0.597% * 0.0497% (0.58 0.02 0.02) = 0.002% QD2 LEU 61 - HN ILE 79 11.32 +/- 1.40 1.145% * 0.0119% (0.14 0.02 0.02) = 0.001% Distance limit 3.90 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 = 0.873, support = 7.79, residual support = 234.7: O HB ILE 79 - HN ILE 79 2.35 +/- 0.22 62.812% * 89.3873% (0.89 10.0 7.90 241.44) = 96.586% kept HB ILE 9 - HN ILE 79 5.83 +/- 2.03 19.955% * 9.8988% (0.40 1.0 4.93 42.95) = 3.398% kept QB MET 18 - HN ILE 79 6.94 +/- 0.76 3.051% * 0.0847% (0.84 1.0 0.02 0.02) = 0.004% QB LYS+ 99 - HN ILE 79 19.78 +/- 6.19 2.837% * 0.0894% (0.89 1.0 0.02 0.02) = 0.004% HB2 GLU- 19 - HN ILE 79 8.49 +/- 1.82 6.530% * 0.0199% (0.20 1.0 0.02 0.02) = 0.002% HG3 GLN 49 - HN ILE 79 8.69 +/- 0.63 1.377% * 0.0507% (0.50 1.0 0.02 3.82) = 0.001% HG3 GLU- 60 - HN ILE 79 11.86 +/- 1.59 0.697% * 0.0777% (0.77 1.0 0.02 0.02) = 0.001% HG3 MET 46 - HN ILE 79 11.54 +/- 1.25 0.639% * 0.0615% (0.61 1.0 0.02 0.02) = 0.001% HB VAL 97 - HN ILE 79 21.08 +/- 4.31 0.433% * 0.0748% (0.74 1.0 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN ILE 79 12.36 +/- 1.45 0.557% * 0.0543% (0.54 1.0 0.02 0.02) = 0.001% QG MET 96 - HN ILE 79 19.72 +/- 3.80 0.275% * 0.0685% (0.68 1.0 0.02 0.02) = 0.000% QG MET 102 - HN ILE 79 22.77 +/- 7.45 0.342% * 0.0306% (0.30 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 79 12.75 +/- 1.23 0.474% * 0.0138% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 79 53.04 +/-13.95 0.022% * 0.0878% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.622, support = 7.63, residual support = 225.4: HG13 ILE 79 - HN ILE 79 3.30 +/- 0.68 59.092% * 63.2383% (0.65 7.85 241.44) = 92.241% kept QG2 THR 10 - HN ILE 79 7.13 +/- 0.89 7.362% * 29.8664% (0.38 6.30 44.68) = 5.427% kept HG LEU 50 - HN ILE 79 6.10 +/- 0.84 17.907% * 5.0222% (0.20 2.03 10.51) = 2.220% kept HB3 LYS+ 58 - HN ILE 79 8.96 +/- 0.41 3.550% * 0.6760% (0.28 0.19 0.02) = 0.059% QG LYS+ 21 - HN ILE 79 10.20 +/- 0.65 2.712% * 0.2213% (0.89 0.02 0.02) = 0.015% HG12 ILE 48 - HN ILE 79 9.87 +/- 1.04 3.080% * 0.1776% (0.71 0.02 0.02) = 0.013% HB3 LEU 31 - HN ILE 79 11.16 +/- 2.08 2.135% * 0.2174% (0.87 0.02 0.30) = 0.011% HB3 LYS+ 21 - HN ILE 79 11.37 +/- 0.70 1.951% * 0.0912% (0.37 0.02 0.02) = 0.004% QG LYS+ 92 - HN ILE 79 17.55 +/- 3.79 0.748% * 0.1852% (0.74 0.02 0.02) = 0.003% QG LYS+ 99 - HN ILE 79 20.04 +/- 6.04 0.821% * 0.1610% (0.65 0.02 0.02) = 0.003% QB ALA 116 - HN ILE 79 48.45 +/-12.90 0.642% * 0.1435% (0.58 0.02 0.02) = 0.002% Distance limit 4.50 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 = 0.838, support = 6.07, residual support = 73.8: HG3 ARG+ 78 - HN ILE 79 3.30 +/- 0.87 54.301% * 48.8737% (0.86 6.15 79.09) = 87.188% kept QG2 THR 10 - HN ILE 79 7.13 +/- 0.89 7.181% * 45.1709% (0.78 6.30 44.68) = 10.656% kept QG2 THR 11 - HN ILE 79 7.27 +/- 1.90 11.934% * 5.2154% (0.28 2.05 1.77) = 2.045% kept HB3 LYS+ 20 - HN ILE 79 7.49 +/- 1.06 9.129% * 0.1589% (0.86 0.02 0.02) = 0.048% QG2 THR 14 - HN ILE 79 9.23 +/- 1.46 6.134% * 0.1643% (0.89 0.02 0.02) = 0.033% HG3 LYS+ 20 - HN ILE 79 7.81 +/- 1.07 5.655% * 0.0677% (0.37 0.02 0.02) = 0.013% HB3 LEU 68 - HN ILE 79 10.74 +/- 0.76 2.205% * 0.1589% (0.86 0.02 0.02) = 0.012% QG2 THR 2 - HN ILE 79 16.17 +/- 0.92 0.673% * 0.1647% (0.89 0.02 0.02) = 0.004% HG3 LYS+ 32 - HN ILE 79 12.30 +/- 3.28 2.788% * 0.0254% (0.14 0.02 0.29) = 0.002% Distance limit 4.57 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 = 4.35, residual support = 9.46: T HN GLU- 8 - HN ILE 79 2.73 +/- 1.09 90.617% * 98.6631% (0.68 10.00 4.35 9.47) = 99.970% kept T HN LEU 71 - HN ILE 79 12.86 +/- 0.85 2.660% * 0.8868% (0.61 10.00 0.02 0.02) = 0.026% HN GLY 25 - HN ILE 79 13.70 +/- 1.13 2.161% * 0.0531% (0.37 1.00 0.02 0.02) = 0.001% HN THR 2 - HN ILE 79 20.50 +/- 0.91 0.762% * 0.1291% (0.89 1.00 0.02 0.02) = 0.001% HN ASP- 54 - HN ILE 79 11.81 +/- 0.85 3.229% * 0.0255% (0.18 1.00 0.02 0.02) = 0.001% HN THR 106 - HN ILE 79 31.66 +/-10.48 0.480% * 0.1158% (0.80 1.00 0.02 0.02) = 0.001% HN LYS+ 119 - HN ILE 79 65.31 +/-15.81 0.091% * 0.1265% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 1 structures by 0.08 A, kept. Peak 70 (0.71, 9.19, 127.38 ppm): 7 chemical-shift based assignments, quality = 0.854, support = 7.1, residual support = 213.8: QD1 ILE 79 - HN ILE 79 3.84 +/- 0.68 50.452% * 63.6963% (0.88 7.62 241.44) = 87.529% kept QG2 VAL 73 - HN ILE 79 6.11 +/- 1.05 19.150% * 13.6810% (0.87 1.66 3.22) = 7.136% kept QG2 THR 10 - HN ILE 79 7.13 +/- 0.89 9.905% * 18.2627% (0.31 6.30 44.68) = 4.927% kept QG1 VAL 82 - HN ILE 79 10.10 +/- 0.65 3.332% * 2.3116% (0.58 0.42 0.15) = 0.210% kept QD1 LEU 57 - HN ILE 79 9.64 +/- 0.41 3.604% * 1.8553% (0.88 0.22 0.02) = 0.182% kept QD2 LEU 35 - HN ILE 79 8.03 +/- 2.73 11.794% * 0.0260% (0.14 0.02 0.02) = 0.008% QG2 VAL 4 - HN ILE 79 12.21 +/- 0.73 1.763% * 0.1671% (0.88 0.02 0.02) = 0.008% Distance limit 4.89 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 = 7.72, residual support = 238.3: O HA ILE 79 - HN ILE 79 2.92 +/- 0.02 88.359% * 85.5030% (0.86 10.0 7.79 241.44) = 98.386% kept HA THR 10 - HN ILE 79 6.99 +/- 1.05 8.637% * 14.3332% (0.84 1.0 3.42 44.68) = 1.612% kept HA ASP- 54 - HN ILE 79 13.45 +/- 1.22 0.992% * 0.0740% (0.74 1.0 0.02 0.02) = 0.001% HA ASN 12 - HN ILE 79 12.49 +/- 1.02 1.227% * 0.0466% (0.47 1.0 0.02 0.02) = 0.001% HA ASP- 83 - HN ILE 79 14.18 +/- 0.56 0.785% * 0.0431% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 4.52 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 = 9.53, residual support = 44.7: T HN THR 10 - HN ILE 79 6.47 +/- 1.17 100.000% *100.0000% (0.61 10.00 9.53 44.68) = 100.000% kept Distance limit 4.91 A violated in 10 structures by 1.58 A, kept. Peak 73 (1.89, 9.19, 127.38 ppm): 12 chemical-shift based assignments, quality = 0.589, support = 0.02, residual support = 0.02: QB GLU- 60 - HN ILE 79 9.15 +/- 0.95 22.205% * 4.5064% (0.28 0.02 0.02) = 14.271% kept QB GLU- 89 - HN ILE 79 13.51 +/- 2.14 7.760% * 12.6648% (0.77 0.02 0.02) = 14.017% kept HB VAL 39 - HN ILE 79 13.47 +/- 2.17 7.971% * 11.6911% (0.71 0.02 0.02) = 13.291% kept HG3 GLU- 3 - HN ILE 79 14.64 +/- 0.97 5.613% * 14.5680% (0.89 0.02 0.02) = 11.662% kept QB GLU- 101 - HN ILE 79 21.71 +/- 6.54 5.491% * 14.0904% (0.86 0.02 0.02) = 11.034% kept HB3 LYS+ 33 - HN ILE 79 15.45 +/- 1.56 5.361% * 10.6021% (0.65 0.02 0.02) = 8.106% kept QB GLU- 98 - HN ILE 79 18.58 +/- 4.54 4.859% * 9.4451% (0.58 0.02 0.02) = 6.545% kept QB GLU- 94 - HN ILE 79 17.39 +/- 4.30 5.851% * 5.4797% (0.33 0.02 0.02) = 4.572% kept HB2 LYS+ 58 - HN ILE 79 10.25 +/- 0.79 16.160% * 1.9760% (0.12 0.02 0.02) = 4.554% kept HB2 LYS+ 66 - HN ILE 79 16.88 +/- 2.08 4.335% * 7.1068% (0.43 0.02 0.02) = 4.394% kept HB2 LYS+ 69 - HN ILE 79 14.81 +/- 0.94 5.440% * 4.9803% (0.30 0.02 0.02) = 3.864% kept HB3 GLN 56 - HN ILE 79 12.46 +/- 0.72 8.954% * 2.8894% (0.18 0.02 0.02) = 3.690% kept Distance limit 4.99 A violated in 19 structures by 2.82 A, eliminated. Peak unassigned. Peak 74 (5.12, 9.19, 127.38 ppm): 3 chemical-shift based assignments, quality = 0.694, support = 0.02, residual support = 9.67: HA THR 11 - HN ILE 79 9.54 +/- 1.06 31.851% * 43.0114% (0.89 0.02 1.77) = 45.398% kept HA PHE 51 - HN ILE 79 7.81 +/- 0.34 53.651% * 20.9825% (0.43 0.02 23.76) = 37.304% kept HA MET 46 - HN ILE 79 12.41 +/- 1.04 14.498% * 36.0061% (0.74 0.02 0.02) = 17.298% kept Distance limit 5.50 A violated in 17 structures by 1.84 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 = 6.62, residual support = 78.5: O HA MET 46 - HN ARG+ 47 2.34 +/- 0.09 94.566% * 99.9491% (0.37 10.0 6.62 78.50) = 99.997% kept HA THR 11 - HN ARG+ 47 6.70 +/- 1.15 5.434% * 0.0509% (0.19 1.0 0.02 0.70) = 0.003% Distance limit 3.07 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 = 6.59, residual support = 204.4: O HB2 ARG+ 47 - HN ARG+ 47 2.99 +/- 0.57 83.515% * 98.9327% (0.48 10.0 6.59 204.45) = 99.984% kept HB2 LEU 7 - HN ARG+ 47 12.00 +/- 1.31 2.127% * 0.1169% (0.57 1.0 0.02 0.02) = 0.003% QD LYS+ 92 - HN ARG+ 47 12.30 +/- 2.13 1.971% * 0.1141% (0.56 1.0 0.02 0.02) = 0.003% HD3 LYS+ 34 - HN ARG+ 47 13.20 +/- 2.07 3.359% * 0.0650% (0.32 1.0 0.02 0.02) = 0.003% HG2 LYS+ 34 - HN ARG+ 47 13.23 +/- 1.92 1.953% * 0.0749% (0.37 1.0 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN ARG+ 47 13.47 +/- 0.87 1.215% * 0.1050% (0.10 1.0 0.10 0.02) = 0.002% HG LEU 7 - HN ARG+ 47 14.23 +/- 1.37 1.212% * 0.0989% (0.48 1.0 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN ARG+ 47 11.43 +/- 2.07 2.163% * 0.0464% (0.23 1.0 0.02 0.02) = 0.001% QD LYS+ 99 - HN ARG+ 47 15.82 +/- 3.67 0.969% * 0.0749% (0.37 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN ARG+ 47 13.98 +/- 1.55 1.348% * 0.0421% (0.21 1.0 0.02 0.02) = 0.001% QB LYS+ 118 - HN ARG+ 47 53.67 +/-12.14 0.087% * 0.0897% (0.44 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HN ARG+ 47 57.86 +/-11.46 0.044% * 0.1225% (0.60 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HN ARG+ 47 61.38 +/-12.29 0.038% * 0.1169% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.334, support = 0.196, residual support = 1.82: HG LEU 61 - HN ARG+ 47 8.22 +/- 2.72 27.106% * 30.2420% (0.37 0.21 3.66) = 49.586% kept QD LYS+ 32 - HN ARG+ 47 7.67 +/- 2.71 31.804% * 12.4985% (0.37 0.09 0.02) = 24.045% kept HG12 ILE 9 - HN ARG+ 47 10.88 +/- 1.87 12.922% * 20.1808% (0.12 0.42 0.02) = 15.774% kept HB3 LYS+ 58 - HN ARG+ 47 13.47 +/- 0.87 5.186% * 18.4505% (0.44 0.10 0.02) = 5.788% kept HD3 LYS+ 20 - HN ARG+ 47 13.15 +/- 2.94 11.718% * 2.9351% (0.37 0.02 0.02) = 2.080% kept HG2 LYS+ 66 - HN ARG+ 47 15.17 +/- 1.73 5.836% * 4.4671% (0.56 0.02 0.02) = 1.577% kept QD LYS+ 21 - HN ARG+ 47 16.29 +/- 1.89 3.220% * 4.0420% (0.50 0.02 0.02) = 0.787% kept HB3 LYS+ 69 - HN ARG+ 47 19.01 +/- 1.17 1.896% * 2.3555% (0.29 0.02 0.02) = 0.270% kept QD LYS+ 118 - HN ARG+ 47 55.28 +/-12.93 0.313% * 4.8284% (0.60 0.02 0.02) = 0.091% Distance limit 3.94 A violated in 13 structures by 2.06 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 87 (8.62, 9.06, 127.03 ppm): 5 chemical-shift based assignments, quality = 0.581, support = 8.86, residual support = 36.5: T HN VAL 82 - HN ARG+ 47 2.17 +/- 0.62 93.511% * 90.8761% (0.58 10.00 8.90 36.70) = 99.483% kept HN LEU 61 - HN ARG+ 47 7.44 +/- 1.37 4.930% * 8.9446% (0.58 1.00 1.97 3.66) = 0.516% kept HN LEU 57 - HN ARG+ 47 13.82 +/- 1.16 0.654% * 0.0684% (0.44 1.00 0.02 0.02) = 0.001% HN GLU- 19 - HN ARG+ 47 14.96 +/- 2.01 0.778% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% HN MET 1 - HN ARG+ 47 25.07 +/- 1.48 0.127% * 0.0923% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 3.96 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 = 0.309, support = 5.71, residual support = 62.2: HB3 MET 46 - HN ARG+ 47 4.09 +/- 0.26 36.844% * 50.3830% (0.27 7.40 78.50) = 68.356% kept HB VAL 82 - HN ARG+ 47 4.60 +/- 0.56 27.769% * 22.7079% (0.37 2.47 36.70) = 23.220% kept QB LYS+ 32 - HN ARG+ 47 6.64 +/- 2.57 15.153% * 7.9646% (0.37 0.87 0.02) = 4.444% kept HG2 LYS+ 32 - HN ARG+ 47 8.80 +/- 2.25 6.128% * 16.7800% (0.59 1.13 0.02) = 3.786% kept HB2 LEU 50 - HN ARG+ 47 10.92 +/- 0.70 1.991% * 1.5240% (0.60 0.10 0.02) = 0.112% kept HB2 LEU 35 - HN ARG+ 47 8.89 +/- 1.88 5.111% * 0.1964% (0.39 0.02 0.02) = 0.037% HG LEU 35 - HN ARG+ 47 9.42 +/- 2.40 4.898% * 0.1964% (0.39 0.02 0.02) = 0.035% HG3 PRO 17 - HN ARG+ 47 14.40 +/- 2.23 1.162% * 0.1719% (0.34 0.02 0.02) = 0.007% HB2 LYS+ 58 - HN ARG+ 47 14.21 +/- 1.28 0.944% * 0.0757% (0.15 0.02 0.02) = 0.003% Distance limit 4.03 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 = 0.502, support = 6.4, residual support = 76.4: HG3 MET 46 - HN ARG+ 47 3.93 +/- 0.34 60.063% * 83.7564% (0.50 6.56 78.50) = 97.375% kept HG3 GLU- 60 - HN ARG+ 47 7.56 +/- 1.91 14.830% * 4.5985% (0.39 0.47 0.18) = 1.320% kept HB ILE 9 - HN ARG+ 47 9.44 +/- 1.83 6.432% * 10.0337% (0.59 0.67 0.02) = 1.249% kept HB3 LYS+ 34 - HN ARG+ 47 12.24 +/- 1.38 2.352% * 0.2741% (0.54 0.02 0.02) = 0.012% QG MET 102 - HN ARG+ 47 19.33 +/- 5.74 1.469% * 0.3057% (0.60 0.02 0.02) = 0.009% HB3 MET 26 - HN ARG+ 47 14.43 +/- 1.82 1.590% * 0.2741% (0.54 0.02 0.02) = 0.008% HB ILE 79 - HN ARG+ 47 9.84 +/- 1.00 4.414% * 0.0943% (0.19 0.02 0.02) = 0.008% HB2 GLU- 19 - HN ARG+ 47 16.76 +/- 2.03 1.025% * 0.2950% (0.58 0.02 0.02) = 0.006% QB MET 18 - HN ARG+ 47 10.88 +/- 2.11 4.922% * 0.0605% (0.12 0.02 0.02) = 0.006% HG2 PRO 17 - HN ARG+ 47 14.81 +/- 2.13 1.373% * 0.1370% (0.27 0.02 0.02) = 0.004% QB LYS+ 99 - HN ARG+ 47 15.73 +/- 3.83 1.449% * 0.0943% (0.19 0.02 0.02) = 0.003% HB VAL 114 - HN ARG+ 47 49.62 +/-11.41 0.080% * 0.0762% (0.15 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.08 A, kept. Peak 90 (0.85, 9.06, 127.03 ppm): 12 chemical-shift based assignments, quality = 0.437, support = 7.55, residual support = 31.3: QG2 VAL 84 - HN ARG+ 47 3.01 +/- 1.07 39.458% * 27.6267% (0.39 7.46 25.58) = 43.156% kept QG2 THR 10 - HN ARG+ 47 3.93 +/- 1.10 27.453% * 38.0013% (0.44 9.02 40.62) = 41.301% kept QG1 VAL 84 - HN ARG+ 47 4.93 +/- 0.99 15.107% * 22.5755% (0.56 4.27 25.58) = 13.502% kept QG2 ILE 9 - HN ARG+ 47 7.78 +/- 1.76 5.000% * 7.5633% (0.54 1.47 0.02) = 1.497% kept QD1 ILE 9 - HN ARG+ 47 8.63 +/- 1.99 3.075% * 2.3282% (0.58 0.42 0.02) = 0.283% kept QG2 ILE 79 - HN ARG+ 47 6.55 +/- 0.92 4.344% * 1.4040% (0.37 0.40 0.02) = 0.241% kept QG2 VAL 39 - HN ARG+ 47 8.83 +/- 1.90 2.136% * 0.0993% (0.52 0.02 0.02) = 0.008% QD1 LEU 68 - HN ARG+ 47 11.74 +/- 1.42 0.701% * 0.1122% (0.59 0.02 0.02) = 0.003% QD2 LEU 37 - HN ARG+ 47 12.03 +/- 1.38 0.700% * 0.1083% (0.57 0.02 0.02) = 0.003% QD1 LEU 50 - HN ARG+ 47 11.49 +/- 0.38 0.657% * 0.0786% (0.41 0.02 0.02) = 0.002% QD1 LEU 7 - HN ARG+ 47 10.76 +/- 1.06 0.853% * 0.0513% (0.27 0.02 0.02) = 0.002% HG LEU 71 - HN ARG+ 47 13.84 +/- 1.58 0.515% * 0.0513% (0.27 0.02 0.02) = 0.001% Distance limit 3.88 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 = 0.339, support = 6.85, residual support = 37.8: QG1 VAL 82 - HN ARG+ 47 3.35 +/- 0.99 52.359% * 59.5832% (0.41 5.91 36.70) = 69.250% kept QG2 THR 10 - HN ARG+ 47 3.93 +/- 1.10 36.727% * 37.4165% (0.17 9.02 40.62) = 30.504% kept QD1 LEU 31 - HN ARG+ 47 8.16 +/- 1.09 3.904% * 2.6991% (0.13 0.83 0.02) = 0.234% kept QD1 ILE 79 - HN ARG+ 47 8.17 +/- 1.16 3.099% * 0.0732% (0.15 0.02 0.02) = 0.005% QD1 LEU 57 - HN ARG+ 47 8.76 +/- 0.77 2.397% * 0.0732% (0.15 0.02 0.02) = 0.004% QG2 VAL 73 - HN ARG+ 47 11.37 +/- 1.25 1.187% * 0.0816% (0.17 0.02 0.02) = 0.002% QG2 VAL 4 - HN ARG+ 47 17.37 +/- 1.37 0.327% * 0.0732% (0.15 0.02 0.02) = 0.001% Distance limit 4.09 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 = 0.585, support = 6.67, residual support = 76.7: HG2 MET 46 - HN ARG+ 47 3.57 +/- 0.77 50.787% * 92.9123% (0.60 6.84 78.50) = 96.560% kept HB VAL 84 - HN ARG+ 47 4.85 +/- 0.71 25.550% * 6.4572% (0.13 2.13 25.58) = 3.376% kept HG2 GLN 49 - HN ARG+ 47 7.13 +/- 1.64 13.591% * 0.1543% (0.34 0.02 3.26) = 0.043% HB2 GLN 49 - HN ARG+ 47 7.19 +/- 0.74 6.876% * 0.0841% (0.19 0.02 3.26) = 0.012% QG GLU- 94 - HN ARG+ 47 13.55 +/- 2.97 1.417% * 0.2515% (0.56 0.02 0.02) = 0.007% HB3 TYR 22 - HN ARG+ 47 13.53 +/- 1.41 1.236% * 0.0477% (0.11 0.02 0.02) = 0.001% HG2 PRO 23 - HN ARG+ 47 17.30 +/- 1.52 0.542% * 0.0929% (0.21 0.02 0.02) = 0.001% Distance limit 4.29 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 = 0.555, support = 7.96, residual support = 204.3: O HA ARG+ 47 - HN ARG+ 47 2.87 +/- 0.03 89.763% * 97.7144% (0.56 10.0 7.97 204.45) = 99.903% kept HA LEU 61 - HN ARG+ 47 8.76 +/- 1.44 4.072% * 2.0180% (0.60 1.0 0.38 3.66) = 0.094% HA PRO 17 - HN ARG+ 47 11.80 +/- 1.80 1.725% * 0.0599% (0.34 1.0 0.02 0.02) = 0.001% HA ASP- 15 - HN ARG+ 47 11.48 +/- 1.95 1.955% * 0.0435% (0.25 1.0 0.02 0.02) = 0.001% HA SER 67 - HN ARG+ 47 15.96 +/- 1.67 0.600% * 0.1059% (0.60 1.0 0.02 0.02) = 0.001% HA MET 18 - HN ARG+ 47 13.95 +/- 1.92 1.057% * 0.0397% (0.23 1.0 0.02 0.02) = 0.000% HA SER 27 - HN ARG+ 47 14.05 +/- 1.11 0.827% * 0.0185% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.525, support = 1.82, residual support = 8.91: HA ASP- 83 - HN ARG+ 47 4.44 +/- 0.59 61.533% * 67.0639% (0.59 1.78 1.48) = 80.922% kept HA THR 10 - HN ARG+ 47 6.98 +/- 1.87 30.602% * 31.6376% (0.25 2.00 40.62) = 18.985% kept HA ILE 79 - HN ARG+ 47 9.39 +/- 0.71 7.243% * 0.5881% (0.46 0.02 0.02) = 0.084% HA ASP- 54 - HN ARG+ 47 20.81 +/- 1.00 0.622% * 0.7104% (0.56 0.02 0.02) = 0.009% Distance limit 4.53 A violated in 0 structures by 0.07 A, kept. Peak 95 (5.26, 9.06, 127.03 ppm): 2 chemical-shift based assignments, quality = 0.293, support = 4.03, residual support = 8.05: HA ALA 81 - HN ARG+ 47 3.10 +/- 0.89 98.149% * 99.1898% (0.29 4.03 8.05) = 99.985% kept HA TYR 22 - HN ARG+ 47 14.69 +/- 1.66 1.851% * 0.8102% (0.48 0.02 0.02) = 0.015% Distance limit 4.64 A violated in 0 structures by 0.03 A, kept. Peak 96 (1.35, 9.06, 127.03 ppm): 12 chemical-shift based assignments, quality = 0.467, support = 7.91, residual support = 162.5: HG3 ARG+ 47 - HN ARG+ 47 3.81 +/- 0.90 41.224% * 72.3045% (0.57 7.54 204.45) = 74.436% kept QG2 THR 10 - HN ARG+ 47 3.93 +/- 1.10 39.497% * 25.8432% (0.17 9.02 40.62) = 25.490% kept HB3 LEU 35 - HN ARG+ 47 8.88 +/- 2.15 6.685% * 0.1311% (0.39 0.02 0.02) = 0.022% HB3 LYS+ 58 - HN ARG+ 47 13.47 +/- 0.87 1.016% * 0.6765% (0.39 0.10 0.02) = 0.017% HB2 LYS+ 20 - HN ARG+ 47 11.91 +/- 2.25 2.134% * 0.1956% (0.58 0.02 0.02) = 0.010% HB3 LEU 28 - HN ARG+ 47 11.02 +/- 1.59 2.122% * 0.1956% (0.58 0.02 0.14) = 0.010% HG LEU 28 - HN ARG+ 47 9.47 +/- 1.53 3.055% * 0.0626% (0.19 0.02 0.14) = 0.005% HB3 LEU 7 - HN ARG+ 47 12.69 +/- 1.30 1.197% * 0.1549% (0.46 0.02 0.02) = 0.005% HG2 LYS+ 20 - HN ARG+ 47 11.44 +/- 2.47 2.052% * 0.0505% (0.15 0.02 0.02) = 0.003% HG3 LYS+ 58 - HN ARG+ 47 14.69 +/- 0.89 0.787% * 0.0626% (0.19 0.02 0.02) = 0.001% QG LYS+ 109 - HN ARG+ 47 32.10 +/- 9.39 0.208% * 0.1917% (0.57 0.02 0.02) = 0.001% QG LYS+ 120 - HN ARG+ 47 60.48 +/-12.45 0.023% * 0.1311% (0.39 0.02 0.02) = 0.000% Distance limit 4.50 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 = 0.598, support = 6.86, residual support = 78.0: HN MET 46 - HN ARG+ 47 4.52 +/- 0.16 68.293% * 96.6075% (0.60 6.90 78.50) = 99.401% kept QE PHE 91 - HN ARG+ 47 9.49 +/- 2.56 20.754% * 1.2278% (0.09 0.57 0.02) = 0.384% kept HN ASP- 63 - HN ARG+ 47 10.28 +/- 1.21 6.692% * 2.0690% (0.17 0.53 0.02) = 0.209% kept QD PHE 16 - HN ARG+ 47 12.34 +/- 1.62 4.262% * 0.0957% (0.21 0.02 0.02) = 0.006% Distance limit 4.90 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 = 0.597, support = 9.0, residual support = 40.5: QG2 THR 10 - HN ARG+ 47 3.93 +/- 1.10 70.793% * 97.0914% (0.60 9.02 40.62) = 99.730% kept HB3 LEU 50 - HN ARG+ 47 11.29 +/- 0.32 4.204% * 1.7708% (0.34 0.29 0.02) = 0.108% kept QG2 THR 62 - HN ARG+ 47 7.62 +/- 1.86 19.885% * 0.3635% (0.17 0.12 0.02) = 0.105% kept QD2 LEU 71 - HN ARG+ 47 10.98 +/- 1.47 5.118% * 0.7744% (0.34 0.13 0.02) = 0.058% Distance limit 5.07 A violated in 0 structures by 0.06 A, kept. Peak 99 (0.72, 8.61, 126.56 ppm): 8 chemical-shift based assignments, quality = 0.771, support = 8.23, residual support = 322.4: QD1 LEU 57 - HN LEU 57 4.06 +/- 0.21 71.623% * 95.0305% (0.77 8.26 323.33) = 99.708% kept QG2 VAL 73 - HN LEU 57 10.91 +/- 0.91 4.018% * 4.1567% (0.74 0.38 0.02) = 0.245% kept QD1 ILE 79 - HN LEU 57 9.18 +/- 0.98 6.776% * 0.2302% (0.77 0.02 0.02) = 0.023% QG1 VAL 82 - HN LEU 57 10.59 +/- 1.90 5.335% * 0.1091% (0.37 0.02 0.02) = 0.009% QG2 THR 10 - HN LEU 57 10.79 +/- 1.33 4.381% * 0.0952% (0.32 0.02 0.02) = 0.006% QG2 ILE 48 - HN LEU 57 9.74 +/- 0.70 5.519% * 0.0662% (0.22 0.02 0.02) = 0.005% QG2 VAL 4 - HN LEU 57 18.85 +/- 0.80 0.741% * 0.2302% (0.77 0.02 0.02) = 0.002% QD2 LEU 35 - HN LEU 57 15.19 +/- 1.86 1.607% * 0.0819% (0.27 0.02 0.02) = 0.002% Distance limit 4.19 A violated in 0 structures by 0.01 A, kept. Peak 100 (1.17, 8.61, 126.56 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 8.78, residual support = 323.3: O HB3 LEU 57 - HN LEU 57 2.49 +/- 0.25 96.541% * 99.5825% (0.88 10.0 8.78 323.33) = 99.997% kept QG2 THR 10 - HN LEU 57 10.79 +/- 1.33 1.480% * 0.0780% (0.69 1.0 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN LEU 57 13.76 +/- 1.88 0.689% * 0.0970% (0.86 1.0 0.02 0.02) = 0.001% QG2 THR 111 - HN LEU 57 38.31 +/-11.98 0.381% * 0.0985% (0.87 1.0 0.02 0.02) = 0.000% HG13 ILE 48 - HN LEU 57 13.85 +/- 0.65 0.606% * 0.0343% (0.30 1.0 0.02 0.02) = 0.000% QG2 THR 42 - HN LEU 57 19.61 +/- 2.23 0.248% * 0.0529% (0.47 1.0 0.02 0.02) = 0.000% QG LYS+ 118 - HN LEU 57 58.31 +/-15.15 0.056% * 0.0569% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.838, support = 8.86, residual support = 320.3: O HB2 LEU 57 - HN LEU 57 2.46 +/- 0.21 83.098% * 68.7115% (0.84 10.0 8.93 323.33) = 97.694% kept QD LYS+ 58 - HN LEU 57 7.15 +/- 0.94 4.047% * 20.6420% (0.89 1.0 5.68 191.22) = 1.429% kept HB3 LYS+ 58 - HN LEU 57 6.45 +/- 0.34 4.939% * 10.3021% (0.40 1.0 6.35 191.22) = 0.871% kept HB3 GLN 49 - HN LEU 57 7.32 +/- 1.28 5.520% * 0.0411% (0.50 1.0 0.02 44.02) = 0.004% HG2 ARG+ 47 - HN LEU 57 11.78 +/- 1.76 0.907% * 0.0725% (0.89 1.0 0.02 0.02) = 0.001% QD LYS+ 66 - HN LEU 57 14.02 +/- 2.57 0.617% * 0.0382% (0.47 1.0 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 57 50.85 +/-14.16 0.211% * 0.0712% (0.87 1.0 0.02 0.02) = 0.000% QD LYS+ 69 - HN LEU 57 15.87 +/- 1.99 0.405% * 0.0326% (0.40 1.0 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LEU 57 20.62 +/- 2.22 0.169% * 0.0687% (0.84 1.0 0.02 0.02) = 0.000% HB3 LEU 37 - HN LEU 57 24.97 +/- 1.58 0.089% * 0.0202% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.28 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 = 8.76, residual support = 83.9: O HA GLN 56 - HN LEU 57 2.59 +/- 0.26 92.108% * 83.3066% (0.87 10.0 8.80 83.42) = 99.315% kept HA1 GLY 59 - HN LEU 57 8.09 +/- 0.36 3.224% * 16.3318% (0.88 1.0 3.88 151.68) = 0.681% kept HA SER 113 - HN LEU 57 51.32 +/-15.79 1.660% * 0.0681% (0.71 1.0 0.02 0.02) = 0.001% HA TYR 107 - HN LEU 57 36.85 +/-12.55 0.995% * 0.0550% (0.58 1.0 0.02 0.02) = 0.001% HA ASP- 70 - HN LEU 57 15.28 +/- 2.32 0.556% * 0.0447% (0.47 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN LEU 57 43.47 +/-14.23 0.871% * 0.0189% (0.20 1.0 0.02 0.02) = 0.000% HB THR 42 - HN LEU 57 21.85 +/- 2.05 0.174% * 0.0785% (0.82 1.0 0.02 0.02) = 0.000% HA SER 103 - HN LEU 57 29.08 +/- 9.28 0.230% * 0.0584% (0.61 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN LEU 57 21.27 +/- 1.26 0.183% * 0.0381% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 2.96 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 = 8.51, residual support = 323.3: O HA LEU 57 - HN LEU 57 2.80 +/- 0.06 100.000% *100.0000% (0.61 10.0 8.51 323.33) = 100.000% kept Distance limit 3.91 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 = 7.44, residual support = 83.4: HB3 GLN 56 - HN LEU 57 3.48 +/- 0.84 87.007% * 99.0210% (0.89 7.44 83.42) = 99.973% kept QB GLU- 94 - HN LEU 57 17.85 +/- 5.96 4.354% * 0.2458% (0.82 0.02 0.02) = 0.012% HB2 LEU 71 - HN LEU 57 12.43 +/- 2.84 4.496% * 0.1094% (0.37 0.02 0.02) = 0.006% HB2 LYS+ 66 - HN LEU 57 16.86 +/- 4.17 1.830% * 0.2224% (0.74 0.02 0.02) = 0.005% HB3 GLU- 19 - HN LEU 57 18.89 +/- 2.67 1.095% * 0.1933% (0.65 0.02 0.02) = 0.002% HB3 LYS+ 33 - HN LEU 57 21.41 +/- 1.16 0.560% * 0.1615% (0.54 0.02 0.02) = 0.001% HG3 GLU- 3 - HN LEU 57 20.23 +/- 1.16 0.659% * 0.0466% (0.16 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.11 A, kept. Peak 106 (7.00, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.795, support = 7.29, residual support = 149.8: QE PHE 51 - HN LEU 57 3.23 +/- 0.51 89.306% * 92.9984% (0.80 7.35 151.15) = 99.107% kept HD2 HIS 80 - HN LEU 57 8.70 +/- 2.28 10.694% * 7.0016% (0.47 0.94 0.13) = 0.893% kept Distance limit 4.42 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 = 8.52, residual support = 323.3: QD2 LEU 57 - HN LEU 57 4.05 +/- 0.13 100.000% *100.0000% (0.84 8.52 323.33) = 100.000% kept Distance limit 4.35 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 = 7.86, residual support = 83.4: HG3 GLN 56 - HN LEU 57 3.94 +/- 0.79 95.797% * 99.5339% (0.84 7.86 83.42) = 99.992% kept HB2 LEU 28 - HN LEU 57 15.65 +/- 2.08 2.216% * 0.2652% (0.88 0.02 0.02) = 0.006% HB VAL 43 - HN LEU 57 18.93 +/- 1.88 1.160% * 0.1004% (0.33 0.02 0.02) = 0.001% HB2 LYS+ 34 - HN LEU 57 21.12 +/- 1.74 0.827% * 0.1004% (0.33 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 0 structures by 0.22 A, kept. Peak 109 (0.96, 8.61, 126.56 ppm): 5 chemical-shift based assignments, quality = 0.645, support = 8.55, residual support = 323.1: HG LEU 57 - HN LEU 57 4.39 +/- 0.17 86.572% * 98.4709% (0.65 8.56 323.33) = 99.929% kept HG3 ARG+ 74 - HN LEU 57 13.30 +/- 1.84 3.946% * 0.9181% (0.61 0.08 0.02) = 0.042% QG2 THR 10 - HN LEU 57 10.79 +/- 1.33 6.494% * 0.3053% (0.86 0.02 0.02) = 0.023% QG2 VAL 43 - HN LEU 57 16.67 +/- 1.23 1.682% * 0.2176% (0.61 0.02 0.02) = 0.004% QG2 THR 41 - HN LEU 57 19.38 +/- 2.78 1.306% * 0.0881% (0.25 0.02 0.02) = 0.001% Distance limit 4.54 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 = 8.52, residual support = 151.1: QD PHE 51 - HN LEU 57 3.31 +/- 0.48 98.571% * 99.7104% (0.71 8.52 151.15) = 99.996% kept QD TYR 5 - HN LEU 57 14.24 +/- 0.89 1.429% * 0.2896% (0.88 0.02 0.02) = 0.004% Distance limit 4.50 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 = 8.02, residual support = 83.4: HG2 GLN 56 - HN LEU 57 4.18 +/- 0.71 100.000% *100.0000% (0.88 8.02 83.42) = 100.000% kept Distance limit 5.02 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 = 6.24, residual support = 59.9: O HA ILE 48 - HN GLN 49 2.25 +/- 0.08 98.046% * 99.8323% (0.84 10.0 6.24 59.87) = 99.998% kept HA GLU- 19 - HN GLN 49 11.81 +/- 1.73 1.415% * 0.1091% (0.92 1.0 0.02 0.02) = 0.002% HA ASP- 6 - HN GLN 49 12.95 +/- 0.80 0.539% * 0.0586% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.474, support = 6.5, residual support = 178.3: O HB2 GLN 49 - HN GLN 49 3.02 +/- 0.52 53.279% * 74.6315% (0.49 10.0 6.39 179.95) = 85.281% kept HG2 GLN 49 - HN GLN 49 3.70 +/- 0.76 35.349% * 18.1805% (0.32 1.0 7.51 179.95) = 13.783% kept HG2 MET 46 - HN GLN 49 6.81 +/- 1.11 6.234% * 6.9535% (0.84 1.0 1.09 0.02) = 0.930% kept HB VAL 84 - HN GLN 49 9.49 +/- 0.79 1.963% * 0.0583% (0.39 1.0 0.02 0.02) = 0.002% HB3 TYR 22 - HN GLN 49 9.99 +/- 1.10 1.888% * 0.0484% (0.32 1.0 0.02 0.02) = 0.002% QG GLU- 94 - HN GLN 49 14.96 +/- 3.53 0.797% * 0.1030% (0.68 1.0 0.02 0.02) = 0.002% HG2 PRO 23 - HN GLN 49 15.05 +/- 1.27 0.491% * 0.0248% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.751, support = 6.17, residual support = 46.1: QG2 ILE 48 - HN GLN 49 3.38 +/- 0.29 32.016% * 60.8859% (0.89 6.92 59.87) = 74.991% kept QG2 THR 10 - HN GLN 49 4.72 +/- 1.30 19.137% * 16.7259% (0.38 4.39 4.46) = 12.314% kept QD1 ILE 79 - HN GLN 49 4.04 +/- 1.16 24.869% * 6.9640% (0.16 4.27 3.82) = 6.662% kept QD1 LEU 61 - HN GLN 49 6.73 +/- 1.68 11.338% * 12.2778% (0.46 2.71 1.74) = 5.355% kept QD1 LEU 57 - HN GLN 49 6.14 +/- 0.55 5.853% * 2.9028% (0.16 1.78 44.02) = 0.654% kept QD2 LEU 35 - HN GLN 49 8.49 +/- 2.08 2.847% * 0.1824% (0.92 0.02 0.02) = 0.020% QG2 VAL 73 - HN GLN 49 7.44 +/- 1.05 3.564% * 0.0287% (0.15 0.02 0.02) = 0.004% QG2 VAL 4 - HN GLN 49 14.63 +/- 0.95 0.376% * 0.0326% (0.16 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.667, support = 7.75, residual support = 174.5: O HB3 GLN 49 - HN GLN 49 3.04 +/- 0.51 48.125% * 87.0169% (0.68 10.0 7.92 179.95) = 96.878% kept HG2 ARG+ 47 - HN GLN 49 4.88 +/- 1.25 21.821% * 3.5633% (0.19 1.0 3.01 3.26) = 1.799% kept HB2 ARG+ 47 - HN GLN 49 5.25 +/- 0.70 12.976% * 2.6599% (0.16 1.0 2.53 3.26) = 0.798% kept HB3 LYS+ 58 - HN GLN 49 8.04 +/- 0.80 3.233% * 4.9019% (0.29 1.0 2.67 0.02) = 0.367% kept HB2 LEU 57 - HN GLN 49 7.93 +/- 0.93 4.551% * 1.3870% (0.29 1.0 0.75 44.02) = 0.146% kept HB VAL 73 - HN GLN 49 9.31 +/- 1.27 2.776% * 0.0678% (0.53 1.0 0.02 0.02) = 0.004% QD LYS+ 66 - HN GLN 49 11.63 +/- 1.70 1.305% * 0.0916% (0.72 1.0 0.02 0.02) = 0.003% HD3 LYS+ 34 - HN GLN 49 13.01 +/- 1.89 1.009% * 0.0450% (0.35 1.0 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN GLN 49 13.09 +/- 1.63 0.695% * 0.0630% (0.49 1.0 0.02 0.02) = 0.001% HB3 LEU 37 - HN GLN 49 16.07 +/- 1.60 0.377% * 0.1156% (0.91 1.0 0.02 0.02) = 0.001% QD LYS+ 58 - HN GLN 49 9.36 +/- 0.84 2.007% * 0.0210% (0.16 1.0 0.02 0.02) = 0.001% HG2 LYS+ 34 - HN GLN 49 12.51 +/- 1.82 1.060% * 0.0370% (0.29 1.0 0.02 0.02) = 0.001% QB ARG+ 115 - HN GLN 49 48.39 +/-11.66 0.065% * 0.0299% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.31 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 = 0.871, support = 6.82, residual support = 28.7: HA ALA 81 - HN GLN 49 3.69 +/- 0.71 65.787% * 64.8261% (0.94 7.06 18.21) = 79.262% kept HA LEU 50 - HN GLN 49 4.84 +/- 0.17 31.856% * 35.0146% (0.61 5.90 69.03) = 20.731% kept HA TYR 22 - HN GLN 49 12.07 +/- 1.36 2.356% * 0.1593% (0.82 0.02 0.02) = 0.007% Distance limit 4.51 A violated in 0 structures by 0.01 A, kept. Peak 120 (4.84, 9.38, 126.12 ppm): 5 chemical-shift based assignments, quality = 0.832, support = 2.96, residual support = 3.88: HA ILE 79 - HN GLN 49 4.22 +/- 0.57 63.162% * 62.0241% (0.82 3.26 3.82) = 83.786% kept HA THR 10 - HN GLN 49 6.69 +/- 1.26 22.389% * 32.2322% (0.94 1.47 4.46) = 15.434% kept HA ASN 12 - HN GLN 49 9.86 +/- 1.18 6.837% * 3.4405% (0.65 0.23 0.02) = 0.503% kept HA ASP- 83 - HN GLN 49 9.82 +/- 0.52 6.244% * 2.0016% (0.32 0.27 0.02) = 0.267% kept HA ASP- 54 - HN GLN 49 15.55 +/- 0.65 1.368% * 0.3016% (0.65 0.02 0.02) = 0.009% Distance limit 4.40 A violated in 0 structures by 0.10 A, kept. Peak 121 (2.04, 9.38, 126.12 ppm): 12 chemical-shift based assignments, quality = 0.889, support = 6.98, residual support = 160.3: HG3 GLN 49 - HN GLN 49 3.91 +/- 0.81 43.759% * 73.0594% (0.94 7.54 179.95) = 88.796% kept HB ILE 79 - HN GLN 49 5.83 +/- 0.63 15.592% * 17.8642% (0.61 2.84 3.82) = 7.736% kept HG3 GLU- 60 - HN GLN 49 6.09 +/- 0.92 17.387% * 6.2145% (0.29 2.07 6.98) = 3.001% kept HG3 MET 46 - HN GLN 49 7.71 +/- 1.16 8.005% * 1.9052% (0.16 1.12 0.02) = 0.424% kept QB MET 18 - HN GLN 49 10.03 +/- 1.56 4.220% * 0.1555% (0.75 0.02 0.02) = 0.018% HB2 LEU 31 - HN GLN 49 9.50 +/- 1.13 5.090% * 0.0540% (0.26 0.02 0.02) = 0.008% QG MET 96 - HN GLN 49 17.24 +/- 2.99 1.018% * 0.1874% (0.91 0.02 0.02) = 0.005% QB LYS+ 99 - HN GLN 49 17.68 +/- 3.96 0.848% * 0.1256% (0.61 0.02 0.02) = 0.003% HB VAL 97 - HN GLN 49 18.36 +/- 3.26 0.579% * 0.1793% (0.87 0.02 0.02) = 0.003% HB2 GLN 56 - HN GLN 49 12.02 +/- 0.84 1.684% * 0.0599% (0.29 0.02 0.02) = 0.003% HB VAL 38 - HN GLN 49 12.70 +/- 1.60 1.692% * 0.0540% (0.26 0.02 0.02) = 0.003% HB VAL 114 - HN GLN 49 51.29 +/-12.90 0.126% * 0.1410% (0.68 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.01 A, kept. Peak 122 (3.31, 9.38, 126.12 ppm): 4 chemical-shift based assignments, quality = 0.92, support = 6.43, residual support = 109.7: HB2 HIS 80 - HN GLN 49 3.32 +/- 0.62 88.905% * 94.1923% (0.92 6.46 110.21) = 99.494% kept QB TYR 77 - HN GLN 49 8.38 +/- 0.82 7.638% * 5.5174% (0.68 0.51 0.02) = 0.501% kept HD2 ARG+ 74 - HN GLN 49 14.67 +/- 1.61 1.423% * 0.2382% (0.75 0.02 0.02) = 0.004% HA ARG+ 74 - HN GLN 49 12.83 +/- 1.28 2.034% * 0.0521% (0.16 0.02 0.02) = 0.001% Distance limit 4.72 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 = 0.818, support = 6.14, residual support = 97.7: HD2 HIS 80 - HN GLN 49 4.51 +/- 1.06 60.799% * 82.5224% (0.87 6.62 110.21) = 87.985% kept QE PHE 51 - HN GLN 49 5.52 +/- 0.50 39.201% * 17.4776% (0.46 2.66 6.42) = 12.015% kept Distance limit 4.98 A violated in 0 structures by 0.01 A, kept. Peak 126 (1.26, 9.38, 126.12 ppm): 10 chemical-shift based assignments, quality = 0.613, support = 4.03, residual support = 23.1: QG2 THR 10 - HN GLN 49 4.72 +/- 1.30 36.079% * 22.5692% (0.47 4.39 4.46) = 47.488% kept HG LEU 50 - HN GLN 49 7.18 +/- 0.43 10.115% * 49.9604% (0.93 4.95 69.03) = 29.471% kept HG13 ILE 79 - HN GLN 49 6.27 +/- 0.87 18.598% * 13.7818% (0.53 2.39 3.82) = 14.949% kept HB3 LEU 61 - HN GLN 49 7.72 +/- 1.31 13.328% * 6.9559% (0.53 1.21 1.74) = 5.407% kept HB3 LYS+ 58 - HN GLN 49 8.04 +/- 0.80 7.456% * 5.4965% (0.19 2.67 0.02) = 2.390% kept HB3 LEU 31 - HN GLN 49 9.89 +/- 1.42 4.582% * 0.7581% (0.23 0.30 0.02) = 0.203% kept HG LEU 31 - HN GLN 49 8.25 +/- 1.00 6.962% * 0.1996% (0.92 0.02 0.02) = 0.081% QG LYS+ 99 - HN GLN 49 18.15 +/- 3.74 0.901% * 0.1153% (0.53 0.02 0.02) = 0.006% QG LYS+ 21 - HN GLN 49 13.74 +/- 1.28 1.667% * 0.0314% (0.15 0.02 0.02) = 0.003% QB ALA 116 - HN GLN 49 47.01 +/-12.02 0.313% * 0.1317% (0.61 0.02 0.02) = 0.002% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.65, 9.38, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.908, support = 2.3, residual support = 3.12: HA ARG+ 47 - HN GLN 49 5.44 +/- 0.34 46.233% * 82.5824% (0.92 2.46 3.26) = 91.285% kept HA LEU 61 - HN GLN 49 7.34 +/- 1.21 22.653% * 15.4660% (0.79 0.54 1.74) = 8.377% kept HA PRO 17 - HN GLN 49 10.10 +/- 1.53 10.200% * 0.6132% (0.84 0.02 0.02) = 0.150% kept HA ASP- 15 - HN GLN 49 12.01 +/- 2.41 7.246% * 0.5225% (0.72 0.02 0.02) = 0.091% HA SER 67 - HN GLN 49 12.88 +/- 1.97 5.522% * 0.5711% (0.79 0.02 0.02) = 0.075% HA THR 42 - HN GLN 49 13.70 +/- 1.20 3.303% * 0.1522% (0.21 0.02 0.02) = 0.012% HA MET 18 - HN GLN 49 12.43 +/- 1.39 4.843% * 0.0925% (0.13 0.02 0.02) = 0.011% Distance limit 5.42 A violated in 0 structures by 0.03 A, kept. Peak 129 (0.63, 8.00, 125.97 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 4.91, residual support = 23.9: O QB ALA 24 - HN ALA 24 2.18 +/- 0.07 83.874% * 66.0711% (0.48 10.0 4.63 22.73) = 92.860% kept QG1 VAL 4 - HN ALA 24 4.23 +/- 0.47 12.582% * 33.8595% (0.57 1.0 8.58 39.44) = 7.139% kept QD1 LEU 31 - HN ALA 24 8.17 +/- 1.57 2.645% * 0.0220% (0.16 1.0 0.02 0.02) = 0.001% QD1 ILE 48 - HN ALA 24 11.58 +/- 1.43 0.645% * 0.0325% (0.24 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 24 15.39 +/- 1.05 0.255% * 0.0149% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.12 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 = 3.86, residual support = 27.5: O HA PRO 23 - HN ALA 24 2.26 +/- 0.06 98.283% * 99.4074% (0.57 10.0 3.86 27.52) = 99.999% kept HA LYS+ 20 - HN ALA 24 12.22 +/- 0.31 0.627% * 0.0949% (0.54 1.0 0.02 0.02) = 0.001% HA THR 41 - HN ALA 24 21.15 +/- 2.35 0.137% * 0.0949% (0.54 1.0 0.02 0.02) = 0.000% HA SER 45 - HN ALA 24 21.49 +/- 1.08 0.118% * 0.0926% (0.53 1.0 0.02 0.02) = 0.000% HB THR 11 - HN ALA 24 20.53 +/- 1.38 0.137% * 0.0568% (0.33 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN ALA 24 26.04 +/- 3.24 0.084% * 0.0899% (0.52 1.0 0.02 0.02) = 0.000% HB THR 10 - HN ALA 24 17.73 +/- 1.25 0.216% * 0.0250% (0.14 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN ALA 24 27.70 +/- 6.38 0.086% * 0.0488% (0.28 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN ALA 24 25.14 +/- 4.44 0.097% * 0.0412% (0.24 1.0 0.02 0.02) = 0.000% HA MET 96 - HN ALA 24 25.35 +/- 5.74 0.120% * 0.0310% (0.18 1.0 0.02 0.02) = 0.000% HA THR 14 - HN ALA 24 23.60 +/- 1.80 0.093% * 0.0176% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.57, support = 3.76, residual support = 22.8: O HA ALA 24 - HN ALA 24 2.86 +/- 0.05 81.137% * 94.4833% (0.57 10.0 3.75 22.73) = 98.774% kept HA2 GLY 25 - HN ALA 24 4.85 +/- 0.39 17.733% * 5.3619% (0.14 1.0 4.55 26.43) = 1.225% kept HA LYS+ 32 - HN ALA 24 13.18 +/- 1.41 0.930% * 0.0611% (0.37 1.0 0.02 0.02) = 0.001% HD3 PRO 17 - HN ALA 24 21.34 +/- 1.06 0.200% * 0.0936% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.56, support = 7.28, residual support = 38.4: HA VAL 4 - HN ALA 24 2.31 +/- 0.39 84.215% * 68.1522% (0.56 7.42 39.44) = 96.855% kept HB2 SER 67 - HN ALA 24 6.21 +/- 0.67 6.169% * 26.7209% (0.50 3.29 0.45) = 2.782% kept HA LYS+ 69 - HN ALA 24 6.59 +/- 0.60 4.625% * 4.5823% (0.09 3.17 45.41) = 0.358% kept HA ALA 65 - HN ALA 24 12.80 +/- 1.34 0.976% * 0.1137% (0.35 0.02 0.02) = 0.002% HA LYS+ 58 - HN ALA 24 15.93 +/- 2.34 0.429% * 0.1362% (0.42 0.02 0.02) = 0.001% HA ASP- 70 - HN ALA 24 10.36 +/- 0.57 1.186% * 0.0468% (0.14 0.02 7.91) = 0.001% HA ASP- 30 - HN ALA 24 12.55 +/- 1.25 0.819% * 0.0579% (0.18 0.02 0.02) = 0.001% HA LYS+ 66 - HN ALA 24 11.39 +/- 0.56 0.980% * 0.0371% (0.11 0.02 0.02) = 0.001% HA ASN 29 - HN ALA 24 14.20 +/- 1.13 0.509% * 0.0468% (0.14 0.02 0.02) = 0.000% HA ARG+ 110 - HN ALA 24 44.04 +/-13.90 0.092% * 0.1062% (0.33 0.02 0.02) = 0.000% Distance limit 3.39 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 = 8.31, residual support = 63.5: T HN TYR 5 - HN ALA 24 3.81 +/- 0.21 97.406% * 99.8856% (0.55 10.00 8.31 63.48) = 99.999% kept HN MET 18 - HN ALA 24 16.74 +/- 0.61 1.192% * 0.0791% (0.44 1.00 0.02 0.02) = 0.001% HN THR 62 - HN ALA 24 16.21 +/- 1.35 1.402% * 0.0353% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 4.65 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 = 0.0903, support = 5.41, residual support = 27.4: HG3 PRO 23 - HN ALA 24 5.08 +/- 0.13 73.776% * 92.2797% (0.09 5.44 27.52) = 99.432% kept HB2 LEU 71 - HN ALA 24 9.61 +/- 0.84 11.835% * 2.1540% (0.56 0.02 0.52) = 0.372% kept HB3 GLU- 19 - HN ALA 24 15.43 +/- 1.16 3.037% * 2.0788% (0.54 0.02 0.02) = 0.092% HB2 LYS+ 66 - HN ALA 24 12.57 +/- 0.47 4.971% * 0.4892% (0.13 0.02 0.02) = 0.036% HB3 GLN 56 - HN ALA 24 19.94 +/- 1.90 1.345% * 1.1562% (0.30 0.02 0.02) = 0.023% HB2 MET 46 - HN ALA 24 18.26 +/- 1.61 1.760% * 0.8248% (0.22 0.02 0.02) = 0.021% QB GLU- 94 - HN ALA 24 22.04 +/- 4.95 1.558% * 0.6783% (0.18 0.02 0.02) = 0.015% HB3 GLU- 36 - HN ALA 24 18.23 +/- 1.27 1.718% * 0.3391% (0.09 0.02 0.02) = 0.009% Distance limit 4.29 A violated in 0 structures by 0.78 A, kept. Peak 136 (1.77, 8.00, 125.97 ppm): 9 chemical-shift based assignments, quality = 0.395, support = 5.07, residual support = 47.0: QB GLU- 3 - HN ALA 24 3.82 +/- 0.39 74.103% * 97.4971% (0.39 5.08 47.09) = 99.897% kept QD1 LEU 71 - HN ALA 24 7.84 +/- 1.18 10.467% * 0.2507% (0.26 0.02 0.52) = 0.036% HB3 LYS+ 66 - HN ALA 24 11.37 +/- 0.49 3.036% * 0.5161% (0.53 0.02 0.02) = 0.022% HD2 LYS+ 20 - HN ALA 24 12.72 +/- 1.37 2.587% * 0.5289% (0.54 0.02 0.02) = 0.019% HB2 LEU 61 - HN ALA 24 15.90 +/- 2.02 1.367% * 0.5591% (0.57 0.02 0.02) = 0.011% HB3 LEU 71 - HN ALA 24 10.78 +/- 0.96 3.863% * 0.1106% (0.11 0.02 0.52) = 0.006% QB ARG+ 78 - HN ALA 24 13.94 +/- 0.57 1.609% * 0.2098% (0.22 0.02 0.02) = 0.005% HD2 LYS+ 34 - HN ALA 24 12.36 +/- 1.35 2.522% * 0.0979% (0.10 0.02 0.02) = 0.003% QB LYS+ 109 - HN ALA 24 36.77 +/-12.63 0.445% * 0.2298% (0.24 0.02 0.02) = 0.001% Distance limit 4.69 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 = 0.255, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HN ALA 24 17.25 +/- 2.16 60.352% * 45.7878% (0.24 0.02 0.02) = 56.249% kept HG2 GLN 56 - HN ALA 24 20.53 +/- 2.29 39.648% * 54.2122% (0.28 0.02 0.02) = 43.751% kept Distance limit 4.32 A violated in 20 structures by 11.74 A, eliminated. Peak unassigned. Peak 138 (7.84, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.446, support = 0.02, residual support = 0.02: HN GLY 53 - HN ALA 24 15.90 +/- 2.34 58.929% * 41.7713% (0.44 0.02 0.02) = 63.305% kept HN VAL 97 - HN ALA 24 25.11 +/- 5.74 26.849% * 47.4120% (0.50 0.02 0.02) = 32.738% kept HN LYS+ 118 - HN ALA 24 64.39 +/-18.49 14.221% * 10.8168% (0.11 0.02 0.02) = 3.956% kept Distance limit 4.59 A violated in 20 structures by 10.45 A, eliminated. Peak unassigned. Peak 139 (4.22, 8.00, 125.97 ppm): 12 chemical-shift based assignments, quality = 0.404, support = 5.25, residual support = 41.3: HA GLU- 3 - HN ALA 24 4.64 +/- 0.19 46.843% * 65.5882% (0.42 5.85 47.09) = 86.066% kept HA THR 2 - HN ALA 24 6.02 +/- 0.65 22.946% * 12.6736% (0.28 1.69 0.43) = 8.147% kept HB THR 2 - HN ALA 24 8.31 +/- 0.56 8.364% * 15.5156% (0.55 1.04 0.43) = 3.635% kept HA MET 26 - HN ALA 24 6.71 +/- 0.36 16.166% * 4.6940% (0.09 1.97 34.03) = 2.126% kept HA1 GLY 76 - HN ALA 24 12.03 +/- 0.69 2.870% * 0.1385% (0.26 0.02 0.02) = 0.011% HA LYS+ 99 - HN ALA 24 26.55 +/- 5.98 0.451% * 0.2981% (0.55 0.02 0.02) = 0.004% HA ALA 116 - HN ALA 24 60.13 +/-17.38 0.519% * 0.2580% (0.48 0.02 0.02) = 0.004% HA LYS+ 92 - HN ALA 24 26.44 +/- 4.05 0.318% * 0.2981% (0.55 0.02 0.02) = 0.003% HB THR 85 - HN ALA 24 24.66 +/- 1.08 0.321% * 0.2922% (0.54 0.02 0.02) = 0.003% HA GLU- 101 - HN ALA 24 27.89 +/- 7.07 0.426% * 0.1270% (0.24 0.02 0.02) = 0.002% HA GLU- 94 - HN ALA 24 25.13 +/- 5.94 0.504% * 0.0477% (0.09 0.02 0.02) = 0.001% HA THR 85 - HN ALA 24 25.99 +/- 1.11 0.272% * 0.0688% (0.13 0.02 0.02) = 0.001% Distance limit 5.13 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 = 4.78, residual support = 63.5: QE TYR 5 - HN ALA 24 4.36 +/- 0.35 100.000% *100.0000% (0.52 4.78 63.48) = 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 = 5.72, residual support = 34.0: HN MET 26 - HN ALA 24 4.23 +/- 0.29 98.521% * 99.4568% (0.57 5.72 34.03) = 99.996% kept HE21 GLN 49 - HN ALA 24 19.36 +/- 1.27 1.132% * 0.2526% (0.42 0.02 0.02) = 0.003% HZ2 TRP 117 - HN ALA 24 64.24 +/-17.49 0.347% * 0.2906% (0.48 0.02 0.02) = 0.001% Distance limit 5.39 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 = 0.572, support = 3.81, residual support = 39.9: HB3 LEU 68 - HN ALA 24 4.44 +/- 0.43 62.440% * 73.6776% (0.57 4.14 44.92) = 88.751% kept QG2 THR 2 - HN ALA 24 6.37 +/- 0.70 25.144% * 22.8003% (0.56 1.30 0.43) = 11.060% kept HB3 LYS+ 20 - HN ALA 24 11.89 +/- 0.73 3.435% * 2.3133% (0.52 0.14 0.02) = 0.153% kept HG3 ARG+ 78 - HN ALA 24 15.60 +/- 0.73 1.499% * 0.3564% (0.57 0.02 0.02) = 0.010% QG2 THR 10 - HN ALA 24 15.39 +/- 1.05 1.607% * 0.3088% (0.50 0.02 0.02) = 0.010% HG3 LYS+ 20 - HN ALA 24 12.96 +/- 1.60 3.407% * 0.1102% (0.18 0.02 0.02) = 0.007% QG2 THR 14 - HN ALA 24 18.31 +/- 1.89 1.023% * 0.3540% (0.57 0.02 0.02) = 0.007% QG2 THR 11 - HN ALA 24 15.98 +/- 1.32 1.447% * 0.0795% (0.13 0.02 0.02) = 0.002% Distance limit 5.20 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 = 0.459, support = 4.41, residual support = 32.6: O HA THR 2 - HN GLU- 3 2.17 +/- 0.02 61.464% * 51.0508% (0.50 10.0 3.84 23.34) = 72.926% kept O HA GLU- 3 - HN GLU- 3 2.72 +/- 0.05 31.094% * 34.2204% (0.33 10.0 6.11 60.85) = 24.730% kept HB THR 2 - HN GLU- 3 4.50 +/- 0.16 7.005% * 14.4002% (0.68 1.0 4.13 23.34) = 2.344% kept HA1 GLY 76 - HN GLU- 3 14.00 +/- 0.79 0.235% * 0.0483% (0.47 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 3 29.09 +/- 6.71 0.041% * 0.0697% (0.68 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLU- 3 29.74 +/- 4.31 0.032% * 0.0697% (0.68 1.0 0.02 0.02) = 0.000% HB THR 85 - HN GLU- 3 27.96 +/- 1.42 0.030% * 0.0537% (0.52 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 3 61.45 +/-17.89 0.033% * 0.0426% (0.41 1.0 0.02 0.02) = 0.000% HA THR 85 - HN GLU- 3 29.41 +/- 1.50 0.025% * 0.0289% (0.28 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN GLU- 3 30.20 +/- 7.83 0.041% * 0.0157% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 2.86 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 = 3.64, residual support = 23.3: QG2 THR 2 - HN GLU- 3 3.00 +/- 0.24 91.474% * 96.9146% (0.68 3.65 23.34) = 99.958% kept HB3 LEU 68 - HN GLU- 3 8.37 +/- 0.79 4.719% * 0.4951% (0.63 0.02 0.02) = 0.026% HB3 LYS+ 20 - HN GLU- 3 14.35 +/- 0.83 0.899% * 0.5316% (0.68 0.02 0.02) = 0.005% HG3 LYS+ 20 - HN GLU- 3 15.30 +/- 1.55 0.794% * 0.2610% (0.33 0.02 0.02) = 0.002% QG2 THR 10 - HN GLU- 3 18.37 +/- 0.95 0.430% * 0.4696% (0.60 0.02 0.02) = 0.002% HG3 ARG+ 78 - HN GLU- 3 18.88 +/- 0.77 0.379% * 0.4951% (0.63 0.02 0.02) = 0.002% QG2 THR 14 - HN GLU- 3 20.79 +/- 2.09 0.324% * 0.5257% (0.67 0.02 0.02) = 0.002% QG2 THR 11 - HN GLU- 3 18.65 +/- 1.50 0.419% * 0.2013% (0.26 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN GLU- 3 16.98 +/- 1.34 0.562% * 0.1061% (0.13 0.02 0.02) = 0.001% Distance limit 4.16 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 = 5.58, residual support = 60.9: O QB GLU- 3 - HN GLU- 3 3.02 +/- 0.09 95.972% * 99.7416% (0.61 10.0 5.58 60.85) = 99.998% kept HB3 LYS+ 66 - HN GLU- 3 14.27 +/- 1.59 0.995% * 0.0719% (0.44 1.0 0.02 0.02) = 0.001% HD2 LYS+ 20 - HN GLU- 3 14.70 +/- 1.43 0.928% * 0.0675% (0.41 1.0 0.02 0.02) = 0.001% HB2 LEU 61 - HN GLU- 3 19.61 +/- 2.27 0.406% * 0.0457% (0.28 1.0 0.02 0.02) = 0.000% HG LEU 35 - HN GLU- 3 16.07 +/- 1.83 0.787% * 0.0195% (0.12 1.0 0.02 0.02) = 0.000% HB2 LEU 35 - HN GLU- 3 16.81 +/- 1.56 0.618% * 0.0195% (0.12 1.0 0.02 0.02) = 0.000% HB3 MET 46 - HN GLU- 3 21.21 +/- 1.79 0.294% * 0.0343% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.21 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 19.16 +/- 1.36 100.000% *100.0000% (0.13 0.02 0.02) = 100.000% kept Distance limit 4.05 A violated in 20 structures by 15.11 A, eliminated. Peak unassigned. Peak 148 (0.65, 8.34, 125.55 ppm): 5 chemical-shift based assignments, quality = 0.345, support = 5.4, residual support = 44.9: QG1 VAL 4 - HN GLU- 3 5.04 +/- 0.34 39.334% * 61.4033% (0.44 5.01 43.05) = 54.089% kept QB ALA 24 - HN GLU- 3 4.47 +/- 0.50 54.060% * 37.8880% (0.23 5.87 47.09) = 45.870% kept QD1 LEU 31 - HN GLU- 3 11.10 +/- 1.39 4.178% * 0.2895% (0.52 0.02 0.02) = 0.027% QD1 ILE 48 - HN GLU- 3 14.56 +/- 1.68 1.635% * 0.3397% (0.61 0.02 0.02) = 0.012% QG2 THR 10 - HN GLU- 3 18.37 +/- 0.95 0.793% * 0.0796% (0.14 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.01 A, kept. Peak 149 (2.19, 8.34, 125.55 ppm): 13 chemical-shift based assignments, quality = 0.656, support = 5.26, residual support = 58.2: HG2 GLU- 3 - HN GLU- 3 4.43 +/- 0.11 54.861% * 83.9506% (0.68 5.40 60.85) = 95.399% kept HG2 PRO 23 - HN GLU- 3 6.76 +/- 0.64 16.510% * 11.8606% (0.21 2.45 2.77) = 4.056% kept HB2 MET 26 - HN GLU- 3 8.44 +/- 1.24 10.251% * 2.1051% (0.66 0.14 0.02) = 0.447% kept HB2 LEU 68 - HN GLU- 3 8.75 +/- 1.08 8.276% * 0.2811% (0.61 0.02 0.02) = 0.048% HG LEU 68 - HN GLU- 3 10.12 +/- 1.09 5.124% * 0.3025% (0.66 0.02 0.02) = 0.032% HG3 GLU- 19 - HN GLU- 3 16.88 +/- 1.07 1.032% * 0.2811% (0.61 0.02 0.02) = 0.006% HG3 GLU- 36 - HN GLU- 3 20.18 +/- 1.99 0.632% * 0.2276% (0.50 0.02 0.02) = 0.003% QG GLU- 98 - HN GLU- 3 25.19 +/- 5.60 0.471% * 0.2276% (0.50 0.02 0.02) = 0.002% QG GLU- 101 - HN GLU- 3 27.59 +/- 6.95 0.379% * 0.2510% (0.55 0.02 0.02) = 0.002% QG GLU- 89 - HN GLU- 3 25.17 +/- 1.29 0.307% * 0.3025% (0.66 0.02 0.02) = 0.002% HB2 GLU- 36 - HN GLU- 3 19.91 +/- 1.76 0.649% * 0.1069% (0.23 0.02 0.02) = 0.001% HB ILE 48 - HN GLU- 3 17.55 +/- 1.94 0.965% * 0.0549% (0.12 0.02 0.02) = 0.001% HG2 GLN 49 - HN GLU- 3 20.94 +/- 1.46 0.542% * 0.0484% (0.11 0.02 0.02) = 0.001% Distance limit 4.27 A violated in 0 structures by 0.09 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 = 0.659, support = 0.02, residual support = 7.48: HA1 GLY 25 - HN GLU- 3 7.21 +/- 1.53 85.610% * 25.5090% (0.68 0.02 8.19) = 91.318% kept HB2 SER 45 - HN GLU- 3 26.04 +/- 1.27 2.452% * 22.9281% (0.61 0.02 0.02) = 2.351% kept HB THR 106 - HN GLU- 3 36.68 +/-11.99 2.952% * 15.5064% (0.41 0.02 0.02) = 1.914% kept HA THR 106 - HN GLU- 3 36.98 +/-11.70 2.866% * 14.4741% (0.39 0.02 0.02) = 1.735% kept HA LYS+ 120 - HN GLU- 3 72.11 +/-19.63 2.802% * 14.4741% (0.39 0.02 0.02) = 1.696% kept HA1 GLY 40 - HN GLU- 3 24.59 +/- 2.13 3.318% * 7.1082% (0.19 0.02 0.02) = 0.986% kept Distance limit 4.15 A violated in 17 structures by 3.05 A, eliminated. Peak unassigned. Peak 153 (4.36, 8.34, 125.55 ppm): 8 chemical-shift based assignments, quality = 0.495, support = 4.88, residual support = 43.0: HA VAL 4 - HN GLU- 3 4.21 +/- 0.12 75.729% * 97.7888% (0.50 4.88 43.05) = 99.872% kept HB2 SER 67 - HN GLU- 3 8.79 +/- 1.31 10.338% * 0.5503% (0.68 0.02 0.02) = 0.077% HA LYS+ 69 - HN GLU- 3 9.77 +/- 1.15 7.503% * 0.2267% (0.28 0.02 0.02) = 0.023% HA ALA 65 - HN GLU- 3 15.54 +/- 1.29 1.663% * 0.5091% (0.63 0.02 0.02) = 0.011% HA LYS+ 66 - HN GLU- 3 14.08 +/- 1.44 2.237% * 0.2684% (0.33 0.02 0.02) = 0.008% HA ASN 29 - HN GLU- 3 17.18 +/- 1.58 1.306% * 0.3122% (0.39 0.02 0.02) = 0.005% HA LYS+ 58 - HN GLU- 3 19.58 +/- 2.18 0.865% * 0.2070% (0.26 0.02 0.02) = 0.002% HA ARG+ 110 - HN GLU- 3 45.52 +/-14.73 0.359% * 0.1375% (0.17 0.02 0.02) = 0.001% Distance limit 5.31 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 56.34 +/-14.56 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 50.84 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 2.63 +/- 0.22 98.782% * 98.7925% (0.12 10.0 1.00 4.54) = 99.999% kept HB3 LYS+ 58 - HN ALA 116 58.35 +/-16.78 0.473% * 0.0524% (0.03 1.0 0.02 0.02) = 0.000% HG LEU 50 - HN ALA 116 58.49 +/-16.18 0.185% * 0.1290% (0.08 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - HN ALA 116 57.04 +/-15.28 0.102% * 0.1993% (0.12 1.0 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 116 56.07 +/-15.16 0.091% * 0.1665% (0.10 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - HN ALA 116 41.50 +/- 6.66 0.047% * 0.1993% (0.12 1.0 0.02 0.02) = 0.000% HG LEU 31 - HN ALA 116 55.91 +/-14.75 0.094% * 0.0894% (0.05 1.0 0.02 0.02) = 0.000% QG LYS+ 21 - HN ALA 116 52.44 +/-14.30 0.060% * 0.1369% (0.08 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 116 46.10 +/-11.27 0.067% * 0.0917% (0.06 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HN ALA 116 54.65 +/-13.89 0.065% * 0.0680% (0.04 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HN ALA 116 45.32 +/- 8.91 0.034% * 0.0748% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 5.40 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 = 0.453, support = 4.64, residual support = 77.1: QD2 LEU 28 - HN LEU 61 3.91 +/- 1.03 44.532% * 46.5212% (0.61 3.53 27.30) = 60.990% kept QD1 LEU 61 - HN LEU 61 3.56 +/- 1.02 44.772% * 24.1572% (0.15 7.19 189.70) = 31.841% kept QG2 THR 10 - HN LEU 61 8.05 +/- 1.82 8.365% * 29.0283% (0.47 2.82 0.63) = 7.149% kept QD2 LEU 7 - HN LEU 61 10.38 +/- 1.79 2.331% * 0.2932% (0.67 0.02 0.02) = 0.020% Distance limit 3.76 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 = 5.43, residual support = 33.3: O HA GLU- 60 - HN LEU 61 2.41 +/- 0.18 95.772% * 99.7667% (0.50 10.0 5.43 33.32) = 99.997% kept HA ASP- 83 - HN LEU 61 11.39 +/- 1.54 1.091% * 0.1280% (0.64 1.0 0.02 0.02) = 0.001% HA ILE 79 - HN LEU 61 8.46 +/- 1.07 2.867% * 0.0392% (0.20 1.0 0.02 0.02) = 0.001% HA ASP- 54 - HN LEU 61 17.52 +/- 0.85 0.270% * 0.0661% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.639, support = 0.02, residual support = 0.821: HB3 MET 46 - HN LEU 61 9.60 +/- 1.37 17.420% * 25.9327% (0.87 0.02 0.02) = 28.374% kept HB2 LEU 50 - HN LEU 61 7.03 +/- 1.21 35.609% * 9.8197% (0.33 0.02 3.67) = 21.962% kept HG2 LYS+ 32 - HN LEU 61 8.49 +/- 1.47 24.345% * 12.7355% (0.43 0.02 0.02) = 19.474% kept HB2 LEU 35 - HN LEU 61 11.44 +/- 2.06 10.043% * 23.4649% (0.79 0.02 0.02) = 14.802% kept HG LEU 35 - HN LEU 61 11.42 +/- 2.19 9.921% * 23.4649% (0.79 0.02 0.02) = 14.622% kept QB GLU- 3 - HN LEU 61 16.69 +/- 1.55 2.663% * 4.5822% (0.15 0.02 0.02) = 0.766% kept Distance limit 3.79 A violated in 18 structures by 2.34 A, eliminated. Peak unassigned. Peak 160 (2.34, 8.61, 125.36 ppm): 1 chemical-shift based assignment, quality = 0.865, support = 6.39, residual support = 33.3: HG2 GLU- 60 - HN LEU 61 3.37 +/- 0.56 100.000% *100.0000% (0.87 6.39 33.32) = 100.000% kept Distance limit 4.18 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 = 0.682, support = 7.58, residual support = 179.6: HG LEU 61 - HN LEU 61 3.58 +/- 0.74 47.320% * 81.8907% (0.71 7.88 189.70) = 94.599% kept HG2 ARG+ 47 - HN LEU 61 6.09 +/- 2.24 22.745% * 7.7376% (0.20 2.68 3.66) = 4.296% kept HB3 LYS+ 58 - HN LEU 61 8.78 +/- 0.97 4.549% * 8.1098% (0.52 1.06 0.02) = 0.901% kept QD LYS+ 58 - HN LEU 61 9.08 +/- 1.37 4.384% * 1.2550% (0.22 0.39 0.02) = 0.134% kept HG2 LYS+ 66 - HN LEU 61 9.02 +/- 2.07 11.841% * 0.1164% (0.40 0.02 0.02) = 0.034% HG3 LYS+ 34 - HN LEU 61 13.70 +/- 2.85 4.660% * 0.1068% (0.36 0.02 0.02) = 0.012% QD LYS+ 69 - HN LEU 61 13.22 +/- 1.86 1.683% * 0.2397% (0.81 0.02 0.02) = 0.010% HB3 LYS+ 69 - HN LEU 61 13.77 +/- 1.76 1.286% * 0.2329% (0.79 0.02 0.02) = 0.007% HD3 LYS+ 20 - HN LEU 61 15.42 +/- 2.79 1.271% * 0.2079% (0.71 0.02 0.02) = 0.006% QD LYS+ 118 - HN LEU 61 56.74 +/-14.06 0.120% * 0.0578% (0.20 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 61 48.28 +/-11.83 0.141% * 0.0455% (0.15 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.14 A, kept. Peak 162 (1.25, 8.61, 125.36 ppm): 9 chemical-shift based assignments, quality = 0.86, support = 7.83, residual support = 187.2: O HB3 LEU 61 - HN LEU 61 3.33 +/- 0.56 65.455% * 89.3636% (0.87 10.0 7.90 189.70) = 98.667% kept QG2 THR 10 - HN LEU 61 8.05 +/- 1.82 8.655% * 6.9712% (0.48 1.0 2.82 0.63) = 1.018% kept HG LEU 50 - HN LEU 61 9.07 +/- 1.40 5.223% * 2.7430% (0.54 1.0 0.99 3.67) = 0.242% kept HB3 LYS+ 58 - HN LEU 61 8.78 +/- 0.97 4.797% * 0.7749% (0.14 1.0 1.06 0.02) = 0.063% HG LEU 31 - HN LEU 61 8.57 +/- 1.65 7.104% * 0.0730% (0.71 1.0 0.02 0.02) = 0.009% HG13 ILE 79 - HN LEU 61 9.67 +/- 1.76 6.100% * 0.0141% (0.14 1.0 0.02 0.02) = 0.001% QG2 THR 85 - HN LEU 61 12.24 +/- 1.41 1.758% * 0.0281% (0.27 1.0 0.02 0.02) = 0.001% QG LYS+ 99 - HN LEU 61 18.49 +/- 3.60 0.576% * 0.0141% (0.14 1.0 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 61 46.94 +/-11.98 0.332% * 0.0180% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.419, support = 6.26, residual support = 44.4: QG2 THR 62 - HN LEU 61 3.75 +/- 0.62 53.658% * 40.6536% (0.33 7.61 59.13) = 74.560% kept QG2 THR 10 - HN LEU 61 8.05 +/- 1.82 10.774% * 39.9591% (0.88 2.82 0.63) = 14.715% kept HB3 LEU 50 - HN LEU 61 6.81 +/- 1.23 13.311% * 12.2896% (0.40 1.93 3.67) = 5.591% kept QD2 LEU 71 - HN LEU 61 6.00 +/- 1.32 21.304% * 7.0478% (0.40 1.10 0.17) = 5.132% kept QG2 THR 106 - HN LEU 61 26.41 +/- 8.00 0.953% * 0.0498% (0.15 0.02 0.02) = 0.002% Distance limit 4.62 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 = 6.09, residual support = 29.7: T HN ILE 48 - HN LEU 61 3.44 +/- 1.42 96.609% * 99.9844% (0.87 10.00 6.09 29.74) = 99.999% kept HN ILE 9 - HN LEU 61 12.94 +/- 1.49 3.391% * 0.0156% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 5.26 A violated in 0 structures by 0.10 A, kept. Peak 167 (2.19, 8.61, 125.36 ppm): 12 chemical-shift based assignments, quality = 0.246, support = 3.68, residual support = 29.6: HB ILE 48 - HN LEU 61 3.30 +/- 0.76 77.564% * 85.1008% (0.25 3.69 29.74) = 99.504% kept HG LEU 68 - HN LEU 61 9.77 +/- 1.82 6.003% * 1.6568% (0.88 0.02 0.02) = 0.150% kept QG GLU- 89 - HN LEU 61 11.93 +/- 2.49 3.243% * 1.6568% (0.88 0.02 0.02) = 0.081% HB2 LEU 68 - HN LEU 61 10.90 +/- 1.63 3.107% * 1.6240% (0.87 0.02 0.02) = 0.076% HB2 MET 26 - HN LEU 61 12.31 +/- 2.14 2.127% * 1.6568% (0.88 0.02 0.02) = 0.053% QG GLU- 98 - HN LEU 61 16.11 +/- 3.76 1.708% * 1.4371% (0.77 0.02 0.02) = 0.037% HG2 GLU- 3 - HN LEU 61 16.80 +/- 1.84 0.938% * 1.6421% (0.87 0.02 0.02) = 0.023% HB2 GLU- 36 - HN LEU 61 13.08 +/- 1.91 1.623% * 0.8064% (0.43 0.02 0.02) = 0.020% HG3 GLU- 36 - HN LEU 61 14.43 +/- 2.71 1.369% * 0.9380% (0.50 0.02 0.02) = 0.019% QG GLU- 101 - HN LEU 61 20.68 +/- 5.09 0.756% * 1.5294% (0.81 0.02 0.02) = 0.017% HG3 GLU- 19 - HN LEU 61 18.41 +/- 1.83 0.586% * 1.6240% (0.87 0.02 0.02) = 0.014% HG2 PRO 23 - HN LEU 61 15.57 +/- 1.65 0.974% * 0.3279% (0.17 0.02 0.02) = 0.005% Distance limit 4.29 A violated in 0 structures by 0.02 A, kept. Peak 168 (2.05, 8.61, 125.36 ppm): 11 chemical-shift based assignments, quality = 0.605, support = 0.02, residual support = 0.889: HG3 GLN 49 - HN LEU 61 6.22 +/- 1.26 38.204% * 14.6511% (0.71 0.02 1.74) = 50.522% kept HB2 LEU 31 - HN LEU 61 8.88 +/- 1.65 16.561% * 12.5684% (0.61 0.02 0.02) = 18.788% kept HB2 GLN 56 - HN LEU 61 13.51 +/- 0.90 4.755% * 13.2864% (0.64 0.02 0.02) = 5.703% kept QG MET 96 - HN LEU 61 16.58 +/- 4.58 5.533% * 11.0977% (0.54 0.02 0.02) = 5.542% kept HB ILE 79 - HN LEU 61 10.05 +/- 1.21 10.668% * 4.5624% (0.22 0.02 0.02) = 4.393% kept HB VAL 43 - HN LEU 61 11.05 +/- 2.25 9.968% * 4.5624% (0.22 0.02 0.02) = 4.105% kept HB VAL 97 - HN LEU 61 17.98 +/- 4.96 4.699% * 9.6265% (0.46 0.02 0.02) = 4.083% kept HB VAL 38 - HN LEU 61 15.36 +/- 1.78 2.873% * 12.5684% (0.61 0.02 0.02) = 3.259% kept QB MET 18 - HN LEU 61 14.16 +/- 1.90 3.853% * 6.8671% (0.33 0.02 0.02) = 2.388% kept QB LYS+ 99 - HN LEU 61 17.84 +/- 3.62 2.603% * 4.5624% (0.22 0.02 0.02) = 1.072% kept HB VAL 114 - HN LEU 61 51.18 +/-13.00 0.283% * 5.6473% (0.27 0.02 0.02) = 0.144% kept Distance limit 3.97 A violated in 15 structures by 1.88 A, eliminated. Peak unassigned. Peak 169 (0.53, 8.61, 125.36 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 5.53, residual support = 27.3: QD1 LEU 28 - HN LEU 61 3.75 +/- 1.33 100.000% *100.0000% (0.50 5.53 27.30) = 100.000% kept Distance limit 5.44 A violated in 1 structures by 0.14 A, kept. Peak 171 (8.81, 8.61, 125.36 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 8.59, residual support = 59.1: HN THR 62 - HN LEU 61 3.48 +/- 1.17 95.771% * 99.5496% (0.43 8.59 59.13) = 99.980% kept HN ARG+ 78 - HN LEU 61 12.39 +/- 1.27 4.229% * 0.4504% (0.84 0.02 0.02) = 0.020% Distance limit 4.93 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 = 0.915, support = 5.79, residual support = 52.4: O HA ASP- 6 - HN LEU 7 2.29 +/- 0.03 86.744% * 93.9826% (0.92 10.0 5.83 52.89) = 99.114% kept HA GLU- 19 - HN LEU 7 4.96 +/- 0.88 12.281% * 5.9234% (0.81 1.0 1.43 0.02) = 0.884% kept HA ILE 48 - HN LEU 7 10.73 +/- 1.24 0.974% * 0.0940% (0.92 1.0 0.02 0.02) = 0.001% Distance limit 3.04 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 = 0.873, support = 7.71, residual support = 190.4: O HB2 LEU 7 - HN LEU 7 3.04 +/- 0.19 46.942% * 70.6478% (0.84 10.0 7.90 190.43) = 69.852% kept HG LEU 7 - HN LEU 7 3.09 +/- 0.71 49.308% * 29.0252% (0.95 1.0 7.27 190.43) = 30.145% kept QD LYS+ 99 - HN LEU 7 21.00 +/- 7.02 1.239% * 0.0807% (0.96 1.0 0.02 0.02) = 0.002% HG2 LYS+ 34 - HN LEU 7 9.40 +/- 0.80 1.730% * 0.0143% (0.17 1.0 0.02 0.02) = 0.001% HB2 ARG+ 47 - HN LEU 7 15.14 +/- 1.35 0.415% * 0.0251% (0.30 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HN LEU 7 57.08 +/-15.32 0.109% * 0.0813% (0.97 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - HN LEU 7 20.91 +/- 3.78 0.196% * 0.0365% (0.43 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HN LEU 7 61.19 +/-14.54 0.034% * 0.0494% (0.59 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HN LEU 7 64.91 +/-15.05 0.026% * 0.0396% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.462, support = 6.55, residual support = 116.9: O HB3 LEU 7 - HN LEU 7 3.83 +/- 0.06 39.689% * 35.9115% (0.27 10.0 7.24 190.43) = 55.701% kept HB2 LYS+ 20 - HN LEU 7 4.72 +/- 0.84 25.922% * 30.4435% (0.81 1.0 5.64 23.03) = 30.841% kept HG2 LYS+ 20 - HN LEU 7 6.33 +/- 0.63 9.238% * 19.7748% (0.70 1.0 4.22 23.03) = 7.139% kept HB3 LYS+ 21 - HN LEU 7 5.77 +/- 0.82 15.480% * 9.9700% (0.19 1.0 7.80 34.97) = 6.031% kept QG2 THR 10 - HN LEU 7 10.38 +/- 0.56 2.029% * 3.2323% (0.30 1.0 1.61 0.02) = 0.256% kept HB3 LEU 35 - HN LEU 7 10.15 +/- 2.39 3.443% * 0.1289% (0.97 1.0 0.02 0.02) = 0.017% HG3 LYS+ 58 - HN LEU 7 12.70 +/- 0.98 1.155% * 0.1034% (0.78 1.0 0.02 0.02) = 0.005% HB3 LEU 28 - HN LEU 7 14.15 +/- 1.59 0.903% * 0.1079% (0.81 1.0 0.02 0.02) = 0.004% HB3 LYS+ 58 - HN LEU 7 12.32 +/- 0.92 1.265% * 0.0731% (0.55 1.0 0.02 0.02) = 0.004% HG3 ARG+ 47 - HN LEU 7 15.30 +/- 1.13 0.670% * 0.0629% (0.47 1.0 0.02 0.02) = 0.002% QG LYS+ 109 - HN LEU 7 35.73 +/-11.85 0.170% * 0.0629% (0.47 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 7 64.00 +/-15.29 0.037% * 0.1289% (0.97 1.0 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.814, support = 6.79, residual support = 36.6: HA LYS+ 21 - HN LEU 7 3.21 +/- 0.48 81.277% * 80.9792% (0.84 6.93 34.97) = 94.867% kept HA TYR 5 - HN LEU 7 5.50 +/- 0.16 18.723% * 19.0208% (0.33 4.14 66.18) = 5.133% kept Distance limit 4.02 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 = 0.853, support = 0.958, residual support = 1.26: QD1 ILE 9 - HN LEU 7 6.35 +/- 1.16 19.749% * 27.7587% (0.81 1.17 1.83) = 41.287% kept QG2 ILE 79 - HN LEU 7 5.69 +/- 0.71 22.329% * 14.9094% (0.96 0.53 0.19) = 25.072% kept QG2 ILE 9 - HN LEU 7 7.31 +/- 1.21 14.622% * 22.4620% (0.89 0.86 1.83) = 24.736% kept QG2 THR 10 - HN LEU 7 10.38 +/- 0.56 3.334% * 31.8725% (0.68 1.61 0.02) = 8.004% kept QD1 LEU 68 - HN LEU 7 6.23 +/- 1.47 20.753% * 0.3209% (0.55 0.02 0.02) = 0.502% kept QG2 VAL 39 - HN LEU 7 12.81 +/- 1.60 2.187% * 0.5361% (0.92 0.02 0.02) = 0.088% QD1 LEU 50 - HN LEU 7 8.42 +/- 1.10 8.212% * 0.1262% (0.22 0.02 0.02) = 0.078% QD2 LEU 37 - HN LEU 7 12.34 +/- 2.11 2.818% * 0.2759% (0.47 0.02 0.02) = 0.059% HG LEU 71 - HN LEU 7 13.73 +/- 0.83 1.473% * 0.5232% (0.89 0.02 0.02) = 0.058% QG2 VAL 84 - HN LEU 7 14.57 +/- 1.20 1.324% * 0.5655% (0.97 0.02 0.02) = 0.056% QG1 VAL 84 - HN LEU 7 16.21 +/- 1.22 0.945% * 0.5083% (0.87 0.02 0.02) = 0.036% QD2 LEU 61 - HN LEU 7 13.61 +/- 1.79 2.252% * 0.1413% (0.24 0.02 0.02) = 0.024% Distance limit 4.29 A violated in 0 structures by 0.23 A, kept. Peak 178 (2.77, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.813, support = 5.33, residual support = 54.3: HB2 ASP- 6 - HN LEU 7 4.32 +/- 0.35 55.865% * 85.6903% (0.89 5.27 52.89) = 89.353% kept HB2 TYR 5 - HN LEU 7 4.84 +/- 0.33 41.520% * 13.7212% (0.13 5.76 66.18) = 10.634% kept HG2 GLU- 36 - HN LEU 7 13.76 +/- 1.38 1.902% * 0.2556% (0.70 0.02 0.02) = 0.009% QB ASN 88 - HN LEU 7 18.71 +/- 1.66 0.714% * 0.3330% (0.92 0.02 0.02) = 0.004% Distance limit 4.45 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 = 7.5, residual support = 190.4: O HA LEU 7 - HN LEU 7 2.93 +/- 0.02 98.639% * 99.9594% (0.89 10.0 7.50 190.43) = 99.999% kept HA PHE 51 - HN LEU 7 12.35 +/- 0.76 1.361% * 0.0406% (0.36 1.0 0.02 0.02) = 0.001% Distance limit 4.24 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 = 0.822, support = 5.21, residual support = 56.0: HB3 ASP- 6 - HN LEU 7 4.23 +/- 0.29 46.714% * 48.3166% (0.84 5.60 52.89) = 64.741% kept HB3 TYR 5 - HN LEU 7 4.92 +/- 0.22 30.231% * 37.6973% (0.78 4.73 66.18) = 32.689% kept HB3 ASP- 75 - HN LEU 7 8.28 +/- 0.71 6.636% * 13.2174% (0.97 1.33 3.09) = 2.516% kept QG MET 18 - HN LEU 7 8.45 +/- 1.36 9.171% * 0.0678% (0.33 0.02 0.02) = 0.018% QE LYS+ 99 - HN LEU 7 21.25 +/- 7.28 3.191% * 0.1661% (0.81 0.02 0.02) = 0.015% HB3 HIS 80 - HN LEU 7 11.45 +/- 0.82 2.440% * 0.1919% (0.93 0.02 0.02) = 0.013% QB ASN 29 - HN LEU 7 14.96 +/- 1.22 1.109% * 0.1593% (0.78 0.02 0.02) = 0.005% HB3 ASP- 93 - HN LEU 7 21.92 +/- 4.41 0.508% * 0.1836% (0.89 0.02 0.02) = 0.003% Distance limit 4.52 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 = 0.672, support = 6.64, residual support = 32.2: QD LYS+ 21 - HN LEU 7 5.15 +/- 0.99 39.164% * 68.5065% (0.74 7.09 34.97) = 78.421% kept HB2 LYS+ 21 - HN LEU 7 5.59 +/- 0.78 31.704% * 14.2153% (0.15 7.29 34.97) = 13.173% kept HG12 ILE 9 - HN LEU 7 7.27 +/- 0.98 17.490% * 16.3211% (0.87 1.44 1.83) = 8.344% kept QD LYS+ 32 - HN LEU 7 12.96 +/- 1.83 3.150% * 0.2391% (0.92 0.02 0.02) = 0.022% HB3 LYS+ 58 - HN LEU 7 12.32 +/- 0.92 2.939% * 0.2116% (0.81 0.02 0.02) = 0.018% QG LYS+ 33 - HN LEU 7 13.85 +/- 1.47 2.057% * 0.1533% (0.59 0.02 0.02) = 0.009% HB3 ARG+ 47 - HN LEU 7 15.13 +/- 1.47 1.638% * 0.1835% (0.70 0.02 0.02) = 0.009% HG2 LYS+ 66 - HN LEU 7 16.39 +/- 1.17 1.246% * 0.0563% (0.22 0.02 0.02) = 0.002% QD LYS+ 118 - HN LEU 7 58.75 +/-16.05 0.612% * 0.1133% (0.43 0.02 0.02) = 0.002% Distance limit 4.94 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 = 9.8, residual support = 23.0: HN LYS+ 20 - HN LEU 7 3.47 +/- 0.78 96.444% * 99.7127% (0.47 9.80 23.03) = 99.989% kept HN LYS+ 32 - HN LEU 7 11.72 +/- 2.04 3.556% * 0.2873% (0.67 0.02 0.02) = 0.011% Distance limit 4.32 A violated in 0 structures by 0.05 A, kept. Peak 183 (4.52, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.845, support = 3.81, residual support = 21.6: HA LYS+ 20 - HN LEU 7 4.91 +/- 0.54 63.499% * 77.5028% (0.84 4.01 23.03) = 93.873% kept HA PRO 23 - HN LEU 7 7.99 +/- 0.33 16.569% * 18.5307% (0.97 0.83 0.02) = 5.856% kept HB THR 10 - HN LEU 7 11.15 +/- 0.68 5.771% * 1.7935% (0.17 0.46 0.02) = 0.197% kept HB THR 11 - HN LEU 7 13.64 +/- 1.36 3.492% * 0.3061% (0.67 0.02 0.02) = 0.020% HA THR 41 - HN LEU 7 16.87 +/- 2.41 1.952% * 0.4417% (0.96 0.02 0.02) = 0.016% HA SER 45 - HN LEU 7 18.55 +/- 1.53 1.304% * 0.3723% (0.81 0.02 0.02) = 0.009% HA PHE 91 - HN LEU 7 21.66 +/- 3.22 1.051% * 0.3569% (0.78 0.02 0.02) = 0.007% HA ASP- 93 - HN LEU 7 21.49 +/- 4.04 1.502% * 0.2345% (0.51 0.02 0.02) = 0.007% HA TYR 100 - HN LEU 7 24.47 +/- 6.99 1.725% * 0.1673% (0.36 0.02 0.02) = 0.006% HA THR 14 - HN LEU 7 15.79 +/- 1.79 2.038% * 0.1111% (0.24 0.02 0.02) = 0.004% HA MET 96 - HN LEU 7 23.16 +/- 4.69 1.097% * 0.1832% (0.40 0.02 0.02) = 0.004% 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 = 6.32, residual support = 49.7: T HN GLU- 8 - HN LEU 7 4.41 +/- 0.08 84.631% * 98.6631% (0.74 10.00 6.32 49.77) = 99.955% kept T HN LEU 71 - HN LEU 7 13.05 +/- 0.73 3.371% * 0.8868% (0.67 10.00 0.02 0.02) = 0.036% HN GLY 25 - HN LEU 7 10.53 +/- 0.59 6.431% * 0.0531% (0.40 1.00 0.02 0.02) = 0.004% HN THR 2 - HN LEU 7 16.06 +/- 0.22 1.752% * 0.1291% (0.97 1.00 0.02 0.02) = 0.003% HN THR 106 - HN LEU 7 32.19 +/-10.78 1.253% * 0.1158% (0.87 1.00 0.02 0.02) = 0.002% HN ASP- 54 - HN LEU 7 15.24 +/- 1.53 2.324% * 0.0255% (0.19 1.00 0.02 0.02) = 0.001% HN LYS+ 119 - HN LEU 7 65.79 +/-16.91 0.238% * 0.1265% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 5.21 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 = 8.77, residual support = 89.6: O HA GLU- 19 - HN LYS+ 20 2.23 +/- 0.05 97.811% * 99.8860% (0.30 10.0 8.77 89.61) = 99.999% kept HA ILE 48 - HN LYS+ 20 10.84 +/- 1.76 1.689% * 0.0640% (0.19 1.0 0.02 0.02) = 0.001% HA GLU- 60 - HN LYS+ 20 14.47 +/- 1.80 0.500% * 0.0499% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.807, support = 9.62, residual support = 200.7: O HB2 LYS+ 20 - HN LYS+ 20 2.93 +/- 0.49 51.040% * 65.8557% (0.84 10.0 9.78 203.84) = 85.823% kept HG2 LYS+ 20 - HN LYS+ 20 4.37 +/- 0.37 19.176% * 24.6704% (0.67 1.0 9.46 203.84) = 12.079% kept HB3 LEU 7 - HN LYS+ 20 5.27 +/- 0.93 16.284% * 3.4303% (0.30 1.0 2.93 23.03) = 1.426% kept HB3 LYS+ 21 - HN LYS+ 20 6.36 +/- 0.43 5.559% * 4.1878% (0.17 1.0 6.30 141.62) = 0.594% kept QG2 THR 10 - HN LYS+ 20 9.30 +/- 0.69 1.782% * 1.4581% (0.30 1.0 1.24 0.02) = 0.066% HB3 LEU 35 - HN LYS+ 20 9.06 +/- 2.63 4.218% * 0.0752% (0.96 1.0 0.02 0.02) = 0.008% HG3 LYS+ 58 - HN LYS+ 20 14.45 +/- 1.67 0.490% * 0.0580% (0.74 1.0 0.02 0.02) = 0.001% HB3 LEU 28 - HN LYS+ 20 15.42 +/- 1.85 0.407% * 0.0659% (0.84 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LYS+ 20 13.90 +/- 1.27 0.535% * 0.0434% (0.55 1.0 0.02 0.02) = 0.001% HG3 ARG+ 47 - HN LYS+ 20 14.95 +/- 1.62 0.416% * 0.0399% (0.51 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HN LYS+ 20 35.26 +/-11.29 0.076% * 0.0399% (0.51 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 20 63.65 +/-14.62 0.016% * 0.0752% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.871, support = 9.68, residual support = 203.4: O HB3 LYS+ 20 - HN LYS+ 20 3.27 +/- 0.50 45.254% * 68.1315% (0.92 10.0 9.58 203.84) = 73.497% kept HG3 LYS+ 20 - HN LYS+ 20 3.49 +/- 0.58 39.974% * 27.5924% (0.74 1.0 10.03 203.84) = 26.293% kept QG2 THR 10 - HN LYS+ 20 9.30 +/- 0.69 2.060% * 3.9830% (0.86 1.0 1.24 0.02) = 0.196% kept HG3 ARG+ 78 - HN LYS+ 20 8.18 +/- 1.32 4.204% * 0.0495% (0.67 1.0 0.02 0.02) = 0.005% QG2 THR 11 - HN LYS+ 20 8.44 +/- 1.84 3.568% * 0.0466% (0.63 1.0 0.02 0.02) = 0.004% QG2 THR 14 - HN LYS+ 20 9.44 +/- 1.82 2.155% * 0.0577% (0.78 1.0 0.02 0.02) = 0.003% HB3 LEU 68 - HN LYS+ 20 11.48 +/- 0.87 1.065% * 0.0495% (0.67 1.0 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN LYS+ 20 13.43 +/- 2.60 1.187% * 0.0296% (0.40 1.0 0.02 0.02) = 0.001% QG2 THR 2 - HN LYS+ 20 14.00 +/- 0.72 0.533% * 0.0602% (0.81 1.0 0.02 0.02) = 0.001% Distance limit 3.89 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 = 0.683, support = 8.23, residual support = 82.5: HB2 GLU- 19 - HN LYS+ 20 3.77 +/- 0.27 61.424% * 66.8396% (0.70 8.65 89.61) = 90.387% kept HB ILE 9 - HN LYS+ 20 6.54 +/- 1.20 17.293% * 22.4443% (0.43 4.70 17.30) = 8.545% kept HG2 PRO 17 - HN LYS+ 20 9.25 +/- 0.86 4.717% * 9.9773% (0.95 0.96 0.02) = 1.036% kept HB3 MET 26 - HN LYS+ 20 12.03 +/- 1.11 2.009% * 0.1778% (0.81 0.02 0.02) = 0.008% HB3 LYS+ 34 - HN LYS+ 20 10.12 +/- 1.56 3.938% * 0.0657% (0.30 0.02 0.02) = 0.006% QG MET 102 - HN LYS+ 20 22.95 +/- 8.32 1.786% * 0.1205% (0.55 0.02 0.02) = 0.005% HG3 PRO 23 - HN LYS+ 20 11.83 +/- 0.50 2.016% * 0.0799% (0.36 0.02 0.15) = 0.004% HB2 LYS+ 33 - HN LYS+ 20 14.30 +/- 1.21 1.224% * 0.1291% (0.59 0.02 0.02) = 0.003% HG3 MET 46 - HN LYS+ 20 12.76 +/- 2.14 2.215% * 0.0531% (0.24 0.02 0.02) = 0.003% HB3 GLU- 36 - HN LYS+ 20 13.69 +/- 1.32 1.440% * 0.0799% (0.36 0.02 0.02) = 0.003% HB2 MET 46 - HN LYS+ 20 12.67 +/- 1.92 1.937% * 0.0328% (0.15 0.02 0.02) = 0.001% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 192 (4.52, 8.73, 125.08 ppm): 12 chemical-shift based assignments, quality = 0.666, support = 9.26, residual support = 203.8: O HA LYS+ 20 - HN LYS+ 20 2.93 +/- 0.01 90.576% * 99.0777% (0.67 10.0 9.26 203.84) = 99.990% kept HA PRO 23 - HN LYS+ 20 10.61 +/- 0.39 1.935% * 0.1331% (0.89 1.0 0.02 0.15) = 0.003% HB THR 11 - HN LYS+ 20 11.62 +/- 1.54 1.839% * 0.1251% (0.84 1.0 0.02 0.02) = 0.003% HA THR 41 - HN LYS+ 20 15.24 +/- 2.14 0.813% * 0.1414% (0.95 1.0 0.02 0.02) = 0.001% HA ASP- 93 - HN LYS+ 20 20.57 +/- 4.19 0.866% * 0.1047% (0.70 1.0 0.02 0.02) = 0.001% HA THR 14 - HN LYS+ 20 13.35 +/- 1.41 1.164% * 0.0593% (0.40 1.0 0.02 0.02) = 0.001% HA SER 45 - HN LYS+ 20 17.72 +/- 1.89 0.486% * 0.0933% (0.63 1.0 0.02 0.02) = 0.001% HA MET 96 - HN LYS+ 20 22.52 +/- 5.26 0.442% * 0.0875% (0.59 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN LYS+ 20 20.59 +/- 3.42 0.408% * 0.0875% (0.59 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 20 23.42 +/- 7.49 0.773% * 0.0321% (0.22 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN LYS+ 20 21.20 +/- 2.38 0.277% * 0.0360% (0.24 1.0 0.02 0.02) = 0.000% HA THR 62 - HN LYS+ 20 18.50 +/- 2.26 0.421% * 0.0223% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.277, support = 1.5, residual support = 44.3: HB3 TYR 22 - HN LYS+ 20 6.31 +/- 0.70 48.350% * 57.1208% (0.27 1.58 50.00) = 88.653% kept HG2 PRO 23 - HN LYS+ 20 11.55 +/- 0.46 7.737% * 35.1950% (0.22 1.21 0.15) = 8.741% kept QG GLU- 94 - HN LYS+ 20 19.31 +/- 5.78 16.616% * 2.0877% (0.78 0.02 0.02) = 1.114% kept HG2 MET 46 - HN LYS+ 20 11.90 +/- 2.21 12.167% * 2.4664% (0.92 0.02 0.02) = 0.963% kept HB2 GLN 49 - HN LYS+ 20 12.31 +/- 1.47 6.882% * 1.1689% (0.43 0.02 0.02) = 0.258% kept HG2 GLN 49 - HN LYS+ 20 13.36 +/- 1.91 5.984% * 1.0719% (0.40 0.02 0.02) = 0.206% kept HB VAL 84 - HN LYS+ 20 18.03 +/- 1.94 2.263% * 0.8894% (0.33 0.02 0.02) = 0.065% Distance limit 4.51 A violated in 11 structures by 1.37 A, kept. Peak 194 (7.55, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.895, support = 12.4, residual support = 141.6: T HN LYS+ 21 - HN LYS+ 20 4.38 +/- 0.09 100.000% *100.0000% (0.89 10.00 12.44 141.62) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.01 A, kept. Peak 195 (5.05, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.841, support = 1.97, residual support = 2.22: HA GLU- 8 - HN LYS+ 20 2.90 +/- 0.85 100.000% *100.0000% (0.84 1.97 2.22) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.03 A, kept. Peak 196 (1.52, 8.73, 125.08 ppm): 10 chemical-shift based assignments, quality = 0.707, support = 6.48, residual support = 116.9: QD LYS+ 21 - HN LYS+ 20 6.22 +/- 1.40 26.559% * 57.4757% (0.95 6.48 141.62) = 52.763% kept HG12 ILE 9 - HN LYS+ 20 5.46 +/- 1.36 34.244% * 24.4912% (0.59 4.46 17.30) = 28.989% kept HD3 LYS+ 20 - HN LYS+ 20 5.22 +/- 0.63 30.431% * 17.3191% (0.19 9.67 203.84) = 18.217% kept QD LYS+ 32 - HN LYS+ 20 13.22 +/- 1.96 1.875% * 0.1774% (0.95 0.02 0.02) = 0.011% HB3 LYS+ 58 - HN LYS+ 20 13.90 +/- 1.27 1.648% * 0.1443% (0.77 0.02 0.02) = 0.008% HB3 ARG+ 47 - HN LYS+ 20 14.72 +/- 2.12 1.782% * 0.0744% (0.40 0.02 0.02) = 0.005% QG LYS+ 33 - HN LYS+ 20 13.69 +/- 1.46 1.615% * 0.0558% (0.30 0.02 0.02) = 0.003% HG2 LYS+ 66 - HN LYS+ 20 18.34 +/- 1.25 0.646% * 0.0881% (0.47 0.02 0.02) = 0.002% HG LEU 61 - HN LYS+ 20 16.46 +/- 2.18 1.044% * 0.0358% (0.19 0.02 0.02) = 0.001% QD LYS+ 118 - HN LYS+ 20 58.40 +/-15.33 0.157% * 0.1383% (0.74 0.02 0.02) = 0.001% Distance limit 4.59 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 = 0.774, support = 3.38, residual support = 18.5: QD1 ILE 9 - HN LYS+ 20 4.92 +/- 1.24 24.244% * 35.7386% (0.94 3.11 17.30) = 46.112% kept QD1 LEU 7 - HN LYS+ 20 4.91 +/- 1.05 20.423% * 25.6479% (0.43 4.80 23.03) = 27.877% kept QG2 ILE 9 - HN LYS+ 20 6.08 +/- 1.19 17.080% * 26.2507% (0.87 2.45 17.30) = 23.861% kept QG2 THR 10 - HN LYS+ 20 9.30 +/- 0.69 3.136% * 10.9064% (0.71 1.24 0.02) = 1.820% kept QG2 ILE 79 - HN LYS+ 20 5.72 +/- 1.37 17.067% * 0.1447% (0.59 0.02 0.02) = 0.131% kept QD1 LEU 68 - HN LYS+ 20 8.17 +/- 1.19 5.299% * 0.2338% (0.95 0.02 0.02) = 0.066% QD2 LEU 37 - HN LYS+ 20 11.07 +/- 2.18 4.055% * 0.2256% (0.92 0.02 0.02) = 0.049% QG2 VAL 39 - HN LYS+ 20 11.15 +/- 1.96 3.194% * 0.2069% (0.84 0.02 0.02) = 0.035% QD1 LEU 50 - HN LYS+ 20 10.08 +/- 1.45 3.317% * 0.1638% (0.67 0.02 0.02) = 0.029% QG1 VAL 84 - HN LYS+ 20 15.68 +/- 1.48 0.654% * 0.2202% (0.89 0.02 0.02) = 0.008% QG2 VAL 84 - HN LYS+ 20 14.06 +/- 1.61 0.903% * 0.1543% (0.63 0.02 0.02) = 0.007% HG LEU 71 - HN LYS+ 20 15.71 +/- 1.18 0.628% * 0.1069% (0.43 0.02 0.02) = 0.004% Distance limit 4.62 A violated in 0 structures by 0.02 A, kept. Peak 198 (8.88, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.357, support = 3.43, residual support = 9.87: HN MET 18 - HN LYS+ 20 5.44 +/- 0.53 71.286% * 89.2718% (0.36 3.52 10.22) = 96.620% kept HN TYR 5 - HN LYS+ 20 8.56 +/- 0.63 21.353% * 10.2670% (0.17 0.87 0.02) = 3.329% kept HN VAL 43 - HN LYS+ 20 13.99 +/- 2.10 7.361% * 0.4612% (0.33 0.02 0.02) = 0.052% Distance limit 4.11 A violated in 2 structures by 1.24 A, kept. Peak 200 (1.76, 8.73, 125.08 ppm): 9 chemical-shift based assignments, quality = 0.27, support = 8.93, residual support = 203.0: HD2 LYS+ 20 - HN LYS+ 20 4.65 +/- 0.37 63.537% * 95.3819% (0.27 8.97 203.84) = 99.607% kept QB ARG+ 78 - HN LYS+ 20 8.17 +/- 0.92 13.743% * 0.7583% (0.96 0.02 0.02) = 0.171% kept HD2 LYS+ 34 - HN LYS+ 20 9.98 +/- 1.76 8.139% * 0.6390% (0.81 0.02 0.02) = 0.085% QD1 LEU 71 - HN LYS+ 20 12.14 +/- 1.52 4.445% * 0.7651% (0.97 0.02 0.02) = 0.056% HB2 LEU 37 - HN LYS+ 20 13.39 +/- 1.60 3.407% * 0.4949% (0.63 0.02 0.02) = 0.028% HB3 LEU 71 - HN LYS+ 20 14.76 +/- 1.47 2.459% * 0.6636% (0.84 0.02 0.02) = 0.027% HB2 LEU 61 - HN LYS+ 20 16.04 +/- 2.32 2.336% * 0.3430% (0.43 0.02 0.02) = 0.013% QB LYS+ 109 - HN LYS+ 20 34.74 +/-11.30 0.669% * 0.7634% (0.97 0.02 0.02) = 0.008% HB3 LYS+ 66 - HN LYS+ 20 18.36 +/- 1.80 1.265% * 0.1908% (0.24 0.02 0.02) = 0.004% Distance limit 4.88 A violated in 0 structures by 0.05 A, kept. Peak 201 (9.13, 8.73, 125.08 ppm): 2 chemical-shift based assignments, quality = 0.967, support = 3.6, residual support = 17.3: HN ILE 9 - HN LYS+ 20 4.48 +/- 1.00 94.501% * 99.8762% (0.97 3.60 17.30) = 99.993% kept HN ILE 48 - HN LYS+ 20 13.35 +/- 1.52 5.499% * 0.1238% (0.22 0.02 0.02) = 0.007% Distance limit 5.03 A violated in 0 structures by 0.19 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 = 0.472, support = 8.75, residual support = 54.1: O HA ARG+ 47 - HN ILE 48 2.34 +/- 0.11 77.411% * 84.4416% (0.47 10.0 9.02 55.19) = 95.622% kept HA LEU 61 - HN ILE 48 4.90 +/- 1.41 19.551% * 15.2992% (0.56 1.0 3.01 29.74) = 4.375% kept HA SER 67 - HN ILE 48 12.24 +/- 1.81 0.712% * 0.1018% (0.56 1.0 0.02 0.02) = 0.001% HA SER 27 - HN ILE 48 10.61 +/- 1.10 1.062% * 0.0293% (0.16 1.0 0.02 0.02) = 0.000% HA PRO 17 - HN ILE 48 13.19 +/- 1.57 0.512% * 0.0434% (0.24 1.0 0.02 0.02) = 0.000% HA MET 18 - HN ILE 48 15.21 +/- 1.41 0.327% * 0.0555% (0.31 1.0 0.02 0.02) = 0.000% HA ASP- 15 - HN ILE 48 14.28 +/- 2.06 0.426% * 0.0293% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.05 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 = 7.48, residual support = 223.0: O HB ILE 48 - HN ILE 48 2.37 +/- 0.38 88.916% * 99.6231% (0.58 10.0 7.48 222.98) = 99.995% kept HB2 GLU- 36 - HN ILE 48 10.14 +/- 1.57 1.758% * 0.0920% (0.54 1.0 0.02 0.02) = 0.002% QG GLU- 89 - HN ILE 48 10.06 +/- 2.07 3.296% * 0.0277% (0.16 1.0 0.02 0.02) = 0.001% HG LEU 68 - HN ILE 48 10.12 +/- 1.57 1.640% * 0.0277% (0.16 1.0 0.02 0.02) = 0.001% HB2 MET 26 - HN ILE 48 12.13 +/- 1.87 1.489% * 0.0277% (0.16 1.0 0.02 0.02) = 0.000% QG GLU- 98 - HN ILE 48 15.24 +/- 3.50 0.724% * 0.0564% (0.33 1.0 0.02 0.02) = 0.000% HB2 LEU 68 - HN ILE 48 11.56 +/- 1.44 1.049% * 0.0374% (0.22 1.0 0.02 0.02) = 0.000% QG GLU- 101 - HN ILE 48 19.30 +/- 5.20 0.503% * 0.0485% (0.28 1.0 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ILE 48 16.95 +/- 1.35 0.342% * 0.0374% (0.22 1.0 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ILE 48 17.56 +/- 1.20 0.284% * 0.0222% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.02 A, kept. Peak 205 (1.60, 9.11, 125.01 ppm): 12 chemical-shift based assignments, quality = 0.346, support = 6.74, residual support = 57.8: HB3 GLN 49 - HN ILE 48 5.66 +/- 0.95 25.748% * 70.0677% (0.47 6.49 59.87) = 62.039% kept HG2 ARG+ 47 - HN ILE 48 4.11 +/- 0.88 44.514% * 24.3962% (0.15 7.25 55.19) = 37.344% kept HD3 LYS+ 33 - HN ILE 48 10.61 +/- 1.73 3.256% * 2.7378% (0.26 0.45 2.66) = 0.307% kept HB3 LYS+ 58 - HN ILE 48 10.48 +/- 1.11 3.439% * 1.7793% (0.18 0.42 0.14) = 0.210% kept QD LYS+ 66 - HN ILE 48 10.47 +/- 1.96 4.391% * 0.2253% (0.49 0.02 0.02) = 0.034% HB VAL 73 - HN ILE 48 10.70 +/- 1.52 3.326% * 0.1313% (0.28 0.02 0.02) = 0.015% HB2 LEU 57 - HN ILE 48 10.25 +/- 0.94 3.766% * 0.1012% (0.22 0.02 0.02) = 0.013% HB3 LEU 37 - HN ILE 48 15.18 +/- 1.86 1.329% * 0.2673% (0.58 0.02 0.02) = 0.012% HD3 LYS+ 34 - HN ILE 48 12.53 +/- 1.98 3.313% * 0.0832% (0.18 0.02 0.02) = 0.009% HG2 LYS+ 34 - HN ILE 48 12.19 +/- 1.95 3.800% * 0.0673% (0.15 0.02 0.02) = 0.009% QD LYS+ 58 - HN ILE 48 11.06 +/- 0.95 2.962% * 0.0600% (0.13 0.02 0.14) = 0.006% QB ARG+ 115 - HN ILE 48 47.54 +/-11.38 0.155% * 0.0832% (0.18 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.27 A, kept. Peak 206 (1.32, 9.11, 125.01 ppm): 12 chemical-shift based assignments, quality = 0.293, support = 7.14, residual support = 192.0: HG12 ILE 48 - HN ILE 48 3.50 +/- 0.46 53.252% * 64.5238% (0.31 7.48 222.98) = 85.491% kept QG2 THR 10 - HN ILE 48 5.87 +/- 1.12 18.509% * 30.9037% (0.21 5.25 9.79) = 14.231% kept HB3 LYS+ 58 - HN ILE 48 10.48 +/- 1.11 2.535% * 3.1034% (0.26 0.42 0.14) = 0.196% kept HG2 LYS+ 20 - HN ILE 48 11.74 +/- 2.17 3.059% * 0.2845% (0.51 0.02 0.02) = 0.022% HB3 LEU 35 - HN ILE 48 9.30 +/- 1.81 4.302% * 0.1470% (0.26 0.02 0.02) = 0.016% HB3 LEU 28 - HN ILE 48 7.29 +/- 1.54 9.738% * 0.0506% (0.09 0.02 0.02) = 0.012% QG LYS+ 92 - HN ILE 48 13.08 +/- 3.35 2.812% * 0.1596% (0.28 0.02 0.02) = 0.011% HG3 LYS+ 58 - HN ILE 48 11.70 +/- 0.80 1.665% * 0.2626% (0.47 0.02 0.14) = 0.011% HB3 LYS+ 21 - HN ILE 48 16.55 +/- 1.63 0.723% * 0.2941% (0.52 0.02 0.02) = 0.005% HB2 LYS+ 20 - HN ILE 48 11.85 +/- 1.63 2.404% * 0.0506% (0.09 0.02 0.02) = 0.003% QG LYS+ 21 - HN ILE 48 15.18 +/- 1.54 0.959% * 0.0730% (0.13 0.02 0.02) = 0.002% QG LYS+ 120 - HN ILE 48 61.21 +/-13.16 0.043% * 0.1470% (0.26 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.02 A, kept. Peak 207 (0.76, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.392, support = 6.87, residual support = 159.1: QG2 ILE 48 - HN ILE 48 3.58 +/- 0.12 49.314% * 49.8449% (0.35 8.42 222.98) = 68.063% kept QD1 LEU 61 - HN ILE 48 4.87 +/- 1.44 28.952% * 26.3038% (0.58 2.72 29.74) = 21.087% kept QG2 THR 10 - HN ILE 48 5.87 +/- 1.12 16.477% * 23.7486% (0.27 5.25 9.79) = 10.835% kept QD2 LEU 35 - HN ILE 48 8.90 +/- 1.80 5.256% * 0.1027% (0.31 0.02 0.02) = 0.015% Distance limit 4.15 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 = 8.07, residual support = 223.0: O HA ILE 48 - HN ILE 48 2.90 +/- 0.04 98.286% * 99.8237% (0.58 10.0 8.07 222.98) = 99.998% kept HA GLU- 19 - HN ILE 48 14.67 +/- 1.65 0.998% * 0.0963% (0.56 1.0 0.02 0.02) = 0.001% HA ASP- 6 - HN ILE 48 15.24 +/- 1.02 0.716% * 0.0799% (0.47 1.0 0.02 0.02) = 0.001% Distance limit 4.21 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 = 0.307, support = 6.32, residual support = 112.7: QG2 THR 10 - HN ILE 48 5.87 +/- 1.12 28.871% * 67.9828% (0.46 5.25 9.79) = 51.645% kept HG13 ILE 48 - HN ILE 48 4.21 +/- 0.46 59.652% * 30.7625% (0.15 7.48 222.98) = 48.285% kept HB3 LEU 57 - HN ILE 48 10.36 +/- 0.76 4.625% * 0.3121% (0.55 0.02 0.02) = 0.038% QG2 THR 42 - HN ILE 48 11.07 +/- 1.71 5.289% * 0.1356% (0.24 0.02 0.02) = 0.019% HG2 ARG+ 74 - HN ILE 48 16.14 +/- 1.89 1.261% * 0.3292% (0.58 0.02 0.02) = 0.011% QG2 THR 111 - HN ILE 48 35.25 +/- 8.85 0.244% * 0.3299% (0.58 0.02 0.02) = 0.002% QG LYS+ 118 - HN ILE 48 55.18 +/-13.08 0.059% * 0.1479% (0.26 0.02 0.02) = 0.000% Distance limit 4.44 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 = 0.478, support = 8.93, residual support = 215.4: QD1 ILE 48 - HN ILE 48 2.81 +/- 0.59 71.977% * 83.2467% (0.49 9.11 222.98) = 96.474% kept QG2 THR 10 - HN ILE 48 5.87 +/- 1.12 13.478% * 11.8799% (0.12 5.25 9.79) = 2.578% kept QD1 LEU 31 - HN ILE 48 5.83 +/- 1.18 12.683% * 4.6246% (0.40 0.62 0.55) = 0.944% kept QG1 VAL 4 - HN ILE 48 13.58 +/- 1.24 0.878% * 0.1589% (0.42 0.02 0.02) = 0.002% QB ALA 24 - HN ILE 48 13.09 +/- 0.95 0.984% * 0.0899% (0.24 0.02 0.02) = 0.001% Distance limit 4.46 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 = 0.167, support = 7.01, residual support = 54.1: HB3 ARG+ 47 - HN ILE 48 3.84 +/- 0.48 71.676% * 73.9812% (0.16 7.14 55.19) = 98.069% kept HB3 LYS+ 58 - HN ILE 48 10.48 +/- 1.11 3.958% * 15.1070% (0.57 0.42 0.14) = 1.106% kept QG LYS+ 33 - HN ILE 48 10.52 +/- 0.98 4.163% * 6.3314% (0.22 0.45 2.66) = 0.487% kept HG12 ILE 79 - HN ILE 48 8.76 +/- 1.17 9.036% * 0.6682% (0.52 0.02 0.02) = 0.112% kept HG13 ILE 9 - HN ILE 48 11.16 +/- 1.67 3.776% * 1.5390% (0.09 0.27 0.02) = 0.107% kept HG12 ILE 9 - HN ILE 48 11.46 +/- 1.55 3.348% * 1.5390% (0.09 0.27 0.02) = 0.095% HB2 LYS+ 21 - HN ILE 48 16.62 +/- 1.72 1.149% * 0.6682% (0.52 0.02 0.02) = 0.014% HG2 ARG+ 78 - HN ILE 48 12.14 +/- 1.58 2.894% * 0.1659% (0.13 0.02 0.02) = 0.009% Distance limit 4.38 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 = 0.463, support = 2.68, residual support = 13.6: HB3 MET 46 - HN ILE 48 6.43 +/- 0.75 18.283% * 34.7662% (0.47 3.34 15.49) = 42.942% kept HG2 LYS+ 32 - HN ILE 48 6.89 +/- 1.83 16.463% * 26.6487% (0.54 2.22 16.32) = 29.640% kept HB2 LEU 50 - HN ILE 48 8.01 +/- 0.58 8.828% * 29.5992% (0.49 2.72 3.63) = 17.654% kept HB VAL 82 - HN ILE 48 7.67 +/- 1.00 12.052% * 6.2044% (0.16 1.71 15.37) = 5.052% kept QB LYS+ 32 - HN ILE 48 5.61 +/- 2.17 29.883% * 2.2240% (0.16 0.61 16.32) = 4.490% kept HG LEU 35 - HN ILE 48 9.27 +/- 1.87 6.922% * 0.2463% (0.55 0.02 0.02) = 0.115% kept HB2 LEU 35 - HN ILE 48 9.03 +/- 1.69 6.023% * 0.2463% (0.55 0.02 0.02) = 0.100% kept HG3 PRO 17 - HN ILE 48 15.53 +/- 2.38 1.545% * 0.0649% (0.15 0.02 0.02) = 0.007% Distance limit 4.81 A violated in 0 structures by 0.11 A, kept. Peak 213 (2.35, 9.11, 125.01 ppm): 1 chemical-shift based assignment, quality = 0.552, support = 3.34, residual support = 11.8: HG2 GLU- 60 - HN ILE 48 4.91 +/- 1.57 100.000% *100.0000% (0.55 3.34 11.80) = 100.000% kept Distance limit 5.05 A violated in 1 structures by 0.46 A, kept. Peak 214 (3.02, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.146, support = 8.56, residual support = 55.1: HD3 ARG+ 47 - HN ILE 48 4.96 +/- 0.47 83.941% * 98.4326% (0.15 8.57 55.19) = 99.870% kept HE2 LYS+ 58 - HN ILE 48 11.95 +/- 2.07 10.114% * 0.9212% (0.58 0.02 0.14) = 0.113% kept HB2 TYR 100 - HN ILE 48 21.12 +/- 4.67 1.684% * 0.5215% (0.33 0.02 0.02) = 0.011% HB2 ASP- 52 - HN ILE 48 13.64 +/- 0.47 4.261% * 0.1247% (0.08 0.02 0.02) = 0.006% Distance limit 5.23 A violated in 0 structures by 0.07 A, kept. Peak 215 (8.95, 9.11, 125.01 ppm): 2 chemical-shift based assignments, quality = 0.534, support = 0.02, residual support = 0.02: T HN SER 27 - HN ILE 48 11.27 +/- 0.99 61.150% * 98.3560% (0.54 10.00 0.02 0.02) = 98.949% kept HN LEU 7 - HN ILE 48 13.21 +/- 0.99 38.850% * 1.6440% (0.09 1.00 0.02 0.02) = 1.051% kept Distance limit 4.57 A violated in 20 structures by 6.06 A, eliminated. Peak unassigned. Peak 216 (4.80, 9.11, 125.01 ppm): 1 chemical-shift based assignment, quality = 0.564, support = 7.37, residual support = 59.9: HA GLN 49 - HN ILE 48 4.95 +/- 0.21 100.000% *100.0000% (0.56 7.37 59.87) = 100.000% kept Distance limit 4.69 A violated in 0 structures by 0.28 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 = 2.03, residual support = 7.09: O QB GLU- 98 - HN GLU- 98 3.09 +/- 0.18 84.519% * 99.2918% (0.41 10.0 2.03 7.09) = 99.988% kept QB GLU- 101 - HN GLU- 98 8.75 +/- 1.28 5.542% * 0.0609% (0.25 1.0 0.02 0.02) = 0.004% HG3 PRO 17 - HN GLU- 98 22.35 +/- 6.95 2.780% * 0.0482% (0.20 1.0 0.02 0.02) = 0.002% HB VAL 39 - HN GLU- 98 18.26 +/- 6.36 1.484% * 0.0861% (0.36 1.0 0.02 0.02) = 0.002% QB GLU- 89 - HN GLU- 98 14.34 +/- 2.97 1.621% * 0.0781% (0.33 1.0 0.02 0.02) = 0.002% QB GLU- 60 - HN GLU- 98 16.64 +/- 3.48 0.999% * 0.1054% (0.44 1.0 0.02 0.02) = 0.001% QB LYS+ 32 - HN GLU- 98 15.49 +/- 4.26 1.353% * 0.0442% (0.18 1.0 0.02 0.02) = 0.001% HB2 LYS+ 58 - HN GLU- 98 23.18 +/- 4.73 0.560% * 0.0861% (0.36 1.0 0.02 0.02) = 0.001% HB VAL 82 - HN GLU- 98 16.60 +/- 3.46 0.794% * 0.0442% (0.18 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 98 26.25 +/- 5.02 0.202% * 0.1066% (0.45 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 98 28.72 +/- 5.25 0.146% * 0.0482% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.57 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 = 0.389, support = 3.96, residual support = 7.08: QG GLU- 98 - HN GLU- 98 3.71 +/- 0.68 75.854% * 95.3406% (0.39 3.96 7.09) = 99.851% kept QG GLU- 101 - HN GLU- 98 8.65 +/- 1.32 9.719% * 0.5118% (0.41 0.02 0.02) = 0.069% QG GLU- 89 - HN GLU- 98 14.52 +/- 2.98 2.629% * 0.5545% (0.45 0.02 0.02) = 0.020% HG3 GLU- 19 - HN GLU- 98 23.69 +/- 7.81 2.210% * 0.5435% (0.44 0.02 0.02) = 0.017% HG3 GLU- 36 - HN GLU- 98 17.90 +/- 6.41 2.490% * 0.3139% (0.25 0.02 0.02) = 0.011% HB2 GLU- 36 - HN GLU- 98 17.68 +/- 6.15 2.786% * 0.2699% (0.22 0.02 0.02) = 0.010% HB2 MET 26 - HN GLU- 98 22.27 +/- 5.93 0.797% * 0.5545% (0.45 0.02 0.02) = 0.006% HG LEU 68 - HN GLU- 98 21.63 +/- 5.57 0.764% * 0.5545% (0.45 0.02 0.02) = 0.006% HB2 LEU 68 - HN GLU- 98 23.19 +/- 5.30 0.574% * 0.5435% (0.44 0.02 0.02) = 0.004% HB ILE 48 - HN GLU- 98 17.63 +/- 3.77 1.298% * 0.1542% (0.12 0.02 0.02) = 0.003% HG2 GLU- 3 - HN GLU- 98 27.71 +/- 5.31 0.288% * 0.5496% (0.45 0.02 0.02) = 0.002% HG2 PRO 23 - HN GLU- 98 23.92 +/- 6.23 0.591% * 0.1097% (0.09 0.02 0.02) = 0.001% 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 = 2.93, residual support = 16.3: O HA VAL 97 - HN GLU- 98 2.48 +/- 0.28 99.631% * 99.8524% (0.45 10.0 2.93 16.25) = 100.000% kept HA1 GLY 53 - HN GLU- 98 26.37 +/- 6.99 0.337% * 0.0990% (0.45 1.0 0.02 0.02) = 0.000% HA VAL 114 - HN GLU- 98 43.87 +/- 6.22 0.032% * 0.0486% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.49 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 = 0.29, support = 1.71, residual support = 6.11: HA LYS+ 99 - HN GLU- 98 3.84 +/- 0.10 73.507% * 89.6654% (0.29 1.72 6.13) = 99.580% kept HA GLU- 101 - HN GLU- 98 8.36 +/- 0.92 8.591% * 1.2910% (0.36 0.02 0.02) = 0.168% kept HB THR 85 - HN GLU- 98 16.18 +/- 6.02 3.517% * 1.5252% (0.42 0.02 0.02) = 0.081% HA LYS+ 92 - HN GLU- 98 11.19 +/- 2.88 4.892% * 1.0430% (0.29 0.02 0.02) = 0.077% HA GLU- 94 - HN GLU- 98 9.48 +/- 1.49 6.288% * 0.7228% (0.20 0.02 0.02) = 0.069% HA MET 26 - HN GLU- 98 22.87 +/- 6.29 0.811% * 0.7228% (0.20 0.02 0.02) = 0.009% HA GLU- 3 - HN GLU- 98 29.16 +/- 5.68 0.230% * 1.5980% (0.45 0.02 0.02) = 0.006% HA1 GLY 76 - HN GLU- 98 26.99 +/- 6.56 0.984% * 0.2488% (0.07 0.02 0.02) = 0.004% HB THR 2 - HN GLU- 98 31.94 +/- 6.42 0.189% * 1.0430% (0.29 0.02 0.02) = 0.003% HA LEU 71 - HN GLU- 98 22.76 +/- 5.27 0.693% * 0.2488% (0.07 0.02 0.02) = 0.003% HA ALA 116 - HN GLU- 98 49.70 +/- 7.31 0.048% * 1.6087% (0.45 0.02 0.02) = 0.001% HA THR 2 - HN GLU- 98 29.51 +/- 6.42 0.249% * 0.2824% (0.08 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 229 (2.02, 8.38, 124.36 ppm): 14 chemical-shift based assignments, quality = 0.352, support = 2.36, residual support = 11.2: HB VAL 97 - HN GLU- 98 3.80 +/- 0.72 34.942% * 45.6297% (0.31 2.94 16.25) = 54.098% kept QB LYS+ 99 - HN GLU- 98 4.00 +/- 0.44 30.276% * 38.5975% (0.42 1.81 6.13) = 39.650% kept QG MET 96 - HN GLU- 98 6.17 +/- 1.19 14.340% * 12.4595% (0.27 0.91 0.02) = 6.062% kept QG MET 102 - HN GLU- 98 10.57 +/- 2.43 10.747% * 0.2198% (0.22 0.02 0.02) = 0.080% QB MET 18 - HN GLU- 98 18.38 +/- 6.48 4.808% * 0.3772% (0.38 0.02 0.02) = 0.062% HB ILE 9 - HN GLU- 98 19.66 +/- 5.74 0.991% * 0.2739% (0.27 0.02 0.02) = 0.009% HG3 MET 46 - HN GLU- 98 15.94 +/- 3.74 0.698% * 0.3772% (0.38 0.02 0.02) = 0.009% HG3 GLU- 60 - HN GLU- 98 18.45 +/- 4.08 0.565% * 0.4358% (0.43 0.02 0.02) = 0.008% HB ILE 79 - HN GLU- 98 20.33 +/- 4.62 0.465% * 0.4272% (0.42 0.02 0.02) = 0.007% HB3 LYS+ 34 - HN GLU- 98 19.77 +/- 6.06 0.496% * 0.3451% (0.34 0.02 0.02) = 0.006% HB2 GLU- 19 - HN GLU- 98 23.66 +/- 7.46 0.766% * 0.1540% (0.15 0.02 0.02) = 0.004% HG3 GLN 49 - HN GLU- 98 19.07 +/- 4.33 0.497% * 0.1856% (0.18 0.02 0.02) = 0.003% HB3 MET 26 - HN GLU- 98 21.74 +/- 6.15 0.379% * 0.1126% (0.11 0.02 0.02) = 0.001% HB VAL 114 - HN GLU- 98 43.84 +/- 6.19 0.030% * 0.4050% (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 = 3.18, residual support = 16.3: T HN VAL 97 - HN GLU- 98 4.23 +/- 0.38 98.710% * 99.9075% (0.44 10.00 3.18 16.25) = 99.999% kept HN GLY 53 - HN GLU- 98 25.59 +/- 5.92 1.227% * 0.0577% (0.25 1.00 0.02 0.02) = 0.001% HN LYS+ 118 - HN GLU- 98 54.16 +/- 8.85 0.063% * 0.0348% (0.15 1.00 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 = 5.43, residual support = 45.6: O HA MET 18 - HN GLU- 19 2.33 +/- 0.15 99.169% * 99.5337% (0.65 10.0 5.43 45.65) = 99.999% kept HA ASN 88 - HN GLU- 19 20.28 +/- 2.82 0.185% * 0.1420% (0.92 1.0 0.02 0.02) = 0.000% HA SER 27 - HN GLU- 19 19.24 +/- 1.00 0.185% * 0.1380% (0.90 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN GLU- 19 15.89 +/- 1.84 0.354% * 0.0577% (0.38 1.0 0.02 0.02) = 0.000% HA ASP- 63 - HN GLU- 19 23.14 +/- 1.40 0.107% * 0.1285% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 2.94 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 = 7.81, residual support = 108.4: HG2 GLU- 19 - HN GLU- 19 2.24 +/- 0.39 95.627% * 86.7862% (0.61 7.82 108.57) = 99.809% kept HB3 TYR 22 - HN GLU- 19 10.55 +/- 0.63 1.253% * 12.3076% (0.90 0.75 0.02) = 0.185% kept HB2 GLN 49 - HN GLU- 19 13.98 +/- 1.61 0.469% * 0.3627% (0.99 0.02 0.02) = 0.002% QG GLU- 94 - HN GLU- 19 20.28 +/- 6.15 1.796% * 0.0724% (0.20 0.02 0.02) = 0.002% HG2 MET 46 - HN GLU- 19 13.19 +/- 2.37 0.678% * 0.1248% (0.34 0.02 0.02) = 0.001% HB VAL 84 - HN GLU- 19 19.42 +/- 1.96 0.178% * 0.3462% (0.95 0.02 0.02) = 0.001% Distance limit 4.12 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 = 6.44, residual support = 45.6: QG MET 18 - HN GLU- 19 3.83 +/- 0.59 86.833% * 99.3362% (0.87 6.44 45.65) = 99.983% kept HB3 TYR 5 - HN GLU- 19 12.08 +/- 1.05 3.227% * 0.1462% (0.41 0.02 0.02) = 0.005% HB3 ASP- 93 - HN GLU- 19 21.31 +/- 5.21 3.860% * 0.0988% (0.28 0.02 0.02) = 0.004% HB3 HIS 80 - HN GLU- 19 11.85 +/- 1.67 4.475% * 0.0791% (0.22 0.02 0.02) = 0.004% HB3 ASP- 44 - HN GLU- 19 19.78 +/- 2.48 0.855% * 0.2300% (0.65 0.02 0.02) = 0.002% HB2 ASP- 90 - HN GLU- 19 21.80 +/- 3.23 0.750% * 0.1097% (0.31 0.02 0.02) = 0.001% Distance limit 4.40 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 = 7.43, residual support = 108.6: O HA GLU- 19 - HN GLU- 19 2.82 +/- 0.06 98.856% * 99.9348% (0.34 10.0 7.43 108.57) = 99.999% kept HA ILE 48 - HN GLU- 19 13.37 +/- 1.57 1.144% * 0.0652% (0.22 1.0 0.02 0.02) = 0.001% Distance limit 3.96 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 = 0.904, support = 6.72, residual support = 82.1: HG3 LYS+ 20 - HN GLU- 19 5.35 +/- 1.51 34.619% * 47.8190% (0.99 7.41 89.61) = 67.920% kept HB3 LYS+ 20 - HN GLU- 19 6.24 +/- 0.66 21.507% * 26.8500% (0.65 6.38 89.61) = 23.692% kept QG2 THR 11 - HN GLU- 19 8.11 +/- 2.29 13.438% * 7.6151% (0.95 1.24 0.02) = 4.198% kept QG2 THR 10 - HN GLU- 19 9.81 +/- 1.32 5.790% * 17.4059% (0.91 2.95 0.14) = 4.135% kept QG2 THR 14 - HN GLU- 19 7.87 +/- 1.70 10.503% * 0.0583% (0.45 0.02 0.02) = 0.025% HG3 ARG+ 78 - HN GLU- 19 8.93 +/- 1.97 10.890% * 0.0444% (0.34 0.02 0.02) = 0.020% HG3 LYS+ 32 - HN GLU- 19 16.43 +/- 2.63 1.280% * 0.0995% (0.76 0.02 0.02) = 0.005% QG2 THR 2 - HN GLU- 19 16.95 +/- 0.82 0.852% * 0.0633% (0.49 0.02 0.02) = 0.002% HB3 LEU 68 - HN GLU- 19 15.63 +/- 0.92 1.120% * 0.0444% (0.34 0.02 0.02) = 0.002% Distance limit 5.21 A violated in 0 structures by 0.01 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 = 7.66, residual support = 50.9: QD TYR 5 - HN ASP- 6 3.84 +/- 0.20 96.940% * 99.7819% (0.89 7.66 50.93) = 99.993% kept QD PHE 51 - HN ASP- 6 12.35 +/- 0.67 3.060% * 0.2181% (0.75 0.02 0.02) = 0.007% Distance limit 4.02 A violated in 0 structures by 0.02 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 = 0.828, support = 5.87, residual support = 47.9: O HB3 ASP- 6 - HN ASP- 6 2.93 +/- 0.51 54.938% * 64.8281% (0.85 10.0 5.74 50.89) = 82.860% kept HB3 TYR 5 - HN ASP- 6 4.17 +/- 0.18 20.812% * 18.7990% (0.61 1.0 7.99 50.93) = 9.102% kept HB3 ASP- 75 - HN ASP- 6 4.56 +/- 0.72 21.449% * 16.1018% (0.89 1.0 4.74 13.25) = 8.035% kept HB3 HIS 80 - HN ASP- 6 14.39 +/- 0.71 0.528% * 0.0615% (0.80 1.0 0.02 0.02) = 0.001% QE LYS+ 99 - HN ASP- 6 23.67 +/- 7.66 0.471% * 0.0633% (0.82 1.0 0.02 0.02) = 0.001% QB ASN 29 - HN ASP- 6 16.91 +/- 1.22 0.359% * 0.0615% (0.80 1.0 0.02 0.02) = 0.001% QG MET 18 - HN ASP- 6 11.82 +/- 1.44 0.893% * 0.0171% (0.22 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - HN ASP- 6 24.96 +/- 4.87 0.151% * 0.0572% (0.75 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 6 15.85 +/- 0.76 0.402% * 0.0106% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.872, support = 7.59, residual support = 50.8: O HA TYR 5 - HN ASP- 6 2.25 +/- 0.04 89.974% * 84.1985% (0.88 10.0 7.65 50.93) = 97.952% kept HA LYS+ 21 - HN ASP- 6 4.75 +/- 0.27 10.026% * 15.8015% (0.68 1.0 4.81 42.74) = 2.048% kept Distance limit 3.18 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 = 5.48, residual support = 50.9: O HB2 ASP- 6 - HN ASP- 6 2.79 +/- 0.56 99.142% * 99.8700% (0.85 10.0 5.48 50.89) = 100.000% kept QB ASN 88 - HN ASP- 6 22.08 +/- 1.52 0.298% * 0.0975% (0.82 1.0 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 6 17.29 +/- 1.40 0.560% * 0.0326% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.60 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 = 5.96, residual support = 13.2: HA ASP- 75 - HN ASP- 6 2.90 +/- 0.39 93.387% * 87.9208% (0.86 5.98 13.25) = 99.661% kept HA LYS+ 69 - HN ASP- 6 10.53 +/- 1.22 2.524% * 10.8108% (0.80 0.79 0.02) = 0.331% kept HA ASP- 55 - HN ASP- 6 14.76 +/- 1.44 0.857% * 0.2441% (0.72 0.02 0.02) = 0.003% HA LYS+ 66 - HN ASP- 6 17.33 +/- 0.65 0.479% * 0.2546% (0.75 0.02 0.02) = 0.001% HA ASN 29 - HN ASP- 6 17.65 +/- 1.47 0.483% * 0.2330% (0.68 0.02 0.02) = 0.001% HB2 SER 67 - HN ASP- 6 12.82 +/- 1.01 1.226% * 0.0534% (0.16 0.02 0.02) = 0.001% HA SER 95 - HN ASP- 6 25.02 +/- 5.57 0.248% * 0.2546% (0.75 0.02 0.02) = 0.001% HA ALA 65 - HN ASP- 6 18.54 +/- 1.39 0.399% * 0.1144% (0.34 0.02 0.02) = 0.001% HA VAL 82 - HN ASP- 6 18.90 +/- 0.88 0.397% * 0.1144% (0.34 0.02 0.02) = 0.001% Distance limit 3.87 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 = 5.9, residual support = 50.9: O HA ASP- 6 - HN ASP- 6 2.87 +/- 0.03 93.623% * 99.8554% (0.89 10.0 5.90 50.89) = 99.995% kept HA GLU- 19 - HN ASP- 6 7.95 +/- 0.96 5.453% * 0.0646% (0.58 1.0 0.02 0.02) = 0.004% HA ILE 48 - HN ASP- 6 13.85 +/- 1.30 0.924% * 0.0800% (0.72 1.0 0.02 0.02) = 0.001% Distance limit 4.19 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 = 0.249, support = 8.58, residual support = 52.4: QD2 LEU 7 - HN ASP- 6 3.63 +/- 0.92 74.537% * 90.0037% (0.25 8.65 52.89) = 99.110% kept QG2 ILE 79 - HN ASP- 6 8.54 +/- 0.51 7.905% * 5.6464% (0.37 0.37 0.02) = 0.659% kept QG2 ILE 9 - HN ASP- 6 10.49 +/- 1.17 5.866% * 1.9167% (0.16 0.29 0.02) = 0.166% kept QD2 LEU 61 - HN ASP- 6 15.46 +/- 1.94 1.888% * 0.7334% (0.88 0.02 0.02) = 0.020% QG2 THR 10 - HN ASP- 6 13.57 +/- 0.68 1.923% * 0.4766% (0.57 0.02 0.02) = 0.014% QD2 LEU 28 - HN ASP- 6 12.98 +/- 1.55 2.917% * 0.2552% (0.30 0.02 0.02) = 0.011% HG LEU 71 - HN ASP- 6 14.41 +/- 0.75 1.700% * 0.4236% (0.51 0.02 0.02) = 0.011% QG2 VAL 84 - HN ASP- 6 17.51 +/- 1.22 0.929% * 0.2808% (0.34 0.02 0.02) = 0.004% QG2 VAL 39 - HN ASP- 6 16.13 +/- 1.71 1.612% * 0.1481% (0.18 0.02 0.02) = 0.004% QG1 VAL 84 - HN ASP- 6 19.16 +/- 1.30 0.724% * 0.1155% (0.14 0.02 0.02) = 0.001% Distance limit 4.87 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 = 0.544, support = 6.88, residual support = 52.9: HG LEU 7 - HN ASP- 6 4.18 +/- 0.71 70.266% * 59.8197% (0.58 6.94 52.89) = 80.808% kept HB2 LEU 7 - HN ASP- 6 6.24 +/- 0.20 25.146% * 39.6637% (0.40 6.64 52.89) = 19.175% kept QD LYS+ 99 - HN ASP- 6 23.57 +/- 7.22 2.705% * 0.2226% (0.75 0.02 0.02) = 0.012% QB LYS+ 118 - HN ASP- 6 58.46 +/-16.47 1.333% * 0.1935% (0.65 0.02 0.02) = 0.005% QD LYS+ 119 - HN ASP- 6 62.52 +/-15.73 0.320% * 0.0593% (0.20 0.02 0.02) = 0.000% QD LYS+ 120 - HN ASP- 6 66.24 +/-16.18 0.230% * 0.0411% (0.14 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.02 A, kept. Peak 249 (7.61, 9.24, 123.98 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.09, residual support = 7.42: T HN TYR 77 - HN ASP- 6 5.06 +/- 0.64 54.083% * 53.0035% (0.88 10.00 3.51 3.37) = 58.981% kept T HN ASP- 75 - HN ASP- 6 5.52 +/- 0.39 42.501% * 46.9055% (0.78 10.00 4.93 13.25) = 41.017% kept HE21 GLN 56 - HN ASP- 6 18.46 +/- 1.82 1.387% * 0.0393% (0.65 1.00 0.02 0.02) = 0.001% HN PHE 16 - HN ASP- 6 17.69 +/- 1.27 1.430% * 0.0167% (0.28 1.00 0.02 0.02) = 0.000% HD21 ASN 88 - HN ASP- 6 23.81 +/- 1.75 0.599% * 0.0350% (0.58 1.00 0.02 0.02) = 0.000% Distance limit 5.48 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 = 0.227, support = 2.82, residual support = 2.57: QG1 VAL 4 - HN ASP- 6 4.60 +/- 0.61 77.814% * 94.1645% (0.22 2.84 2.59) = 99.305% kept QD1 LEU 31 - HN ASP- 6 9.85 +/- 2.03 12.403% * 2.6580% (0.89 0.02 0.02) = 0.447% kept QD1 ILE 48 - HN ASP- 6 11.62 +/- 1.52 6.313% * 2.5652% (0.86 0.02 0.02) = 0.219% kept QG2 THR 10 - HN ASP- 6 13.57 +/- 0.68 3.469% * 0.6122% (0.21 0.02 0.02) = 0.029% Distance limit 5.49 A violated in 0 structures by 0.01 A, kept. Peak 251 (1.30, 9.24, 123.98 ppm): 12 chemical-shift based assignments, quality = 0.721, support = 3.99, residual support = 42.5: QG LYS+ 21 - HN ASP- 6 4.99 +/- 0.60 44.174% * 48.0262% (0.72 4.06 42.74) = 71.232% kept HB3 LYS+ 21 - HN ASP- 6 6.97 +/- 0.48 17.460% * 48.0382% (0.75 3.90 42.74) = 28.162% kept HG2 LYS+ 20 - HN ASP- 6 10.31 +/- 0.62 5.365% * 2.6094% (0.25 0.64 1.25) = 0.470% kept HG13 ILE 79 - HN ASP- 6 7.77 +/- 0.64 13.558% * 0.0911% (0.28 0.02 0.02) = 0.041% HB3 LEU 31 - HN ASP- 6 11.73 +/- 2.50 4.444% * 0.1910% (0.58 0.02 0.02) = 0.028% HG12 ILE 48 - HN ASP- 6 14.43 +/- 1.89 2.306% * 0.2946% (0.89 0.02 0.02) = 0.023% QG LYS+ 99 - HN ASP- 6 23.77 +/- 7.19 3.405% * 0.0911% (0.28 0.02 0.02) = 0.010% HB3 LYS+ 58 - HN ASP- 6 12.98 +/- 0.69 2.639% * 0.1087% (0.33 0.02 0.02) = 0.010% QG2 THR 10 - HN ASP- 6 13.57 +/- 0.68 2.315% * 0.1178% (0.36 0.02 0.02) = 0.009% HG3 LYS+ 58 - HN ASP- 6 12.95 +/- 0.92 2.735% * 0.0657% (0.20 0.02 0.02) = 0.006% QG LYS+ 92 - HN ASP- 6 23.31 +/- 4.23 0.574% * 0.2926% (0.89 0.02 0.02) = 0.006% QB ALA 116 - HN ASP- 6 50.28 +/-14.55 1.024% * 0.0736% (0.22 0.02 0.02) = 0.003% Distance limit 5.21 A violated in 0 structures by 0.06 A, kept. Peak 254 (8.74, 8.20, 123.95 ppm): 4 chemical-shift based assignments, quality = 0.529, support = 11.1, residual support = 151.9: T HN LYS+ 32 - HN LEU 31 2.77 +/- 0.20 98.737% * 99.6861% (0.53 10.00 11.12 151.90) = 99.999% kept HN LYS+ 20 - HN LEU 31 12.81 +/- 1.29 1.150% * 0.0986% (0.52 1.00 0.02 0.02) = 0.001% HN LYS+ 32 - HN ARG+ 115 52.61 +/-13.45 0.069% * 0.1082% (0.57 1.00 0.02 0.02) = 0.000% HN LYS+ 20 - HN ARG+ 115 55.02 +/-14.11 0.043% * 0.1070% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.60 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 = 5.65, residual support = 93.4: O HB VAL 4 - HN VAL 4 3.08 +/- 0.34 91.608% * 98.2726% (0.30 10.0 5.65 93.40) = 99.987% kept HD2 LYS+ 34 - HN VAL 4 13.96 +/- 1.61 1.327% * 0.1631% (0.50 1.0 0.02 0.02) = 0.002% QD1 LEU 71 - HN VAL 4 11.13 +/- 1.12 2.247% * 0.0718% (0.22 1.0 0.02 0.02) = 0.002% HD2 LYS+ 33 - HN VAL 4 19.02 +/- 2.99 0.716% * 0.2202% (0.68 1.0 0.02 0.02) = 0.002% HB3 LEU 71 - HN VAL 4 14.53 +/- 0.93 0.969% * 0.1516% (0.47 1.0 0.02 0.02) = 0.002% HG LEU 37 - HN VAL 4 18.62 +/- 2.33 0.568% * 0.1979% (0.61 1.0 0.02 0.02) = 0.001% HB2 LEU 37 - HN VAL 4 19.18 +/- 1.59 0.445% * 0.2202% (0.68 1.0 0.02 0.02) = 0.001% QB ARG+ 78 - HN VAL 4 14.93 +/- 0.38 0.869% * 0.0889% (0.27 1.0 0.02 0.02) = 0.001% QB LYS+ 119 - HN VAL 4 61.63 +/-16.77 0.289% * 0.1631% (0.50 1.0 0.02 0.02) = 0.001% QB LYS+ 120 - HN VAL 4 65.03 +/-17.12 0.268% * 0.1631% (0.50 1.0 0.02 0.02) = 0.000% QB LYS+ 92 - HN VAL 4 26.12 +/- 4.44 0.242% * 0.1184% (0.36 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN VAL 4 37.94 +/-13.15 0.243% * 0.0801% (0.25 1.0 0.02 0.02) = 0.000% QD LYS+ 109 - HN VAL 4 38.68 +/-12.76 0.209% * 0.0889% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.677, support = 5.62, residual support = 42.6: O HA GLU- 3 - HN VAL 4 2.31 +/- 0.04 85.161% * 87.6067% (0.68 10.0 5.66 43.05) = 99.005% kept HA THR 2 - HN VAL 4 5.00 +/- 0.21 8.650% * 6.1070% (0.40 1.0 2.38 0.02) = 0.701% kept HB THR 2 - HN VAL 4 6.55 +/- 0.36 3.876% * 5.6980% (0.84 1.0 1.05 0.02) = 0.293% kept HA1 GLY 76 - HN VAL 4 11.33 +/- 0.89 0.773% * 0.0471% (0.36 1.0 0.02 0.02) = 0.000% HA MET 26 - HN VAL 4 10.07 +/- 0.50 1.059% * 0.0201% (0.16 1.0 0.02 1.32) = 0.000% HA LYS+ 99 - HN VAL 4 28.55 +/- 6.78 0.086% * 0.1084% (0.84 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN VAL 4 61.29 +/-17.90 0.066% * 0.0994% (0.77 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN VAL 4 28.98 +/- 4.05 0.054% * 0.1084% (0.84 1.0 0.02 0.02) = 0.000% HB THR 85 - HN VAL 4 27.49 +/- 1.43 0.052% * 0.1106% (0.86 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN VAL 4 29.62 +/- 7.96 0.090% * 0.0514% (0.40 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN VAL 4 27.60 +/- 6.10 0.088% * 0.0201% (0.16 1.0 0.02 0.02) = 0.000% HA THR 85 - HN VAL 4 28.89 +/- 1.40 0.045% * 0.0227% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 2.75 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 = 6.37, residual support = 92.9: QG2 VAL 4 - HN VAL 4 2.02 +/- 0.28 95.983% * 84.6893% (0.43 6.40 93.40) = 99.520% kept QG2 VAL 73 - HN VAL 4 7.69 +/- 0.94 2.753% * 14.1177% (0.47 0.99 0.02) = 0.476% kept QD1 ILE 79 - HN VAL 4 10.62 +/- 0.76 0.805% * 0.2646% (0.43 0.02 0.02) = 0.003% QG1 VAL 82 - HN VAL 4 20.12 +/- 0.95 0.115% * 0.5018% (0.82 0.02 0.02) = 0.001% QD1 LEU 57 - HN VAL 4 18.53 +/- 0.86 0.156% * 0.2646% (0.43 0.02 0.02) = 0.001% QG2 THR 10 - HN VAL 4 17.18 +/- 0.85 0.189% * 0.1620% (0.26 0.02 0.02) = 0.000% Distance limit 3.32 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 = 6.78, residual support = 72.5: T HN TYR 5 - HN VAL 4 4.53 +/- 0.07 98.211% * 99.8920% (0.82 10.00 6.78 72.55) = 99.998% kept HN MET 18 - HN VAL 4 17.32 +/- 0.77 1.789% * 0.1080% (0.89 1.00 0.02 0.02) = 0.002% Distance limit 4.75 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 = 6.55, residual support = 43.0: HN GLU- 3 - HN VAL 4 3.15 +/- 0.20 96.371% * 92.6321% (0.88 1.00 6.56 43.05) = 99.976% kept T HN THR 11 - HN VAL 4 21.02 +/- 1.05 0.346% * 2.3817% (0.74 10.00 0.02 0.02) = 0.009% T HN ASP- 105 - HN VAL 4 34.61 +/-10.54 0.234% * 2.8451% (0.89 10.00 0.02 0.02) = 0.007% T HN ASP- 104 - HN VAL 4 32.90 +/- 9.82 0.350% * 0.8801% (0.27 10.00 0.02 0.02) = 0.003% HN LEU 28 - HN VAL 4 14.33 +/- 0.81 1.145% * 0.0711% (0.22 1.00 0.02 0.02) = 0.001% HN GLU- 101 - HN VAL 4 29.93 +/- 7.80 0.252% * 0.2473% (0.77 1.00 0.02 0.02) = 0.001% HN ASP- 83 - HN VAL 4 24.73 +/- 1.34 0.215% * 0.2473% (0.77 1.00 0.02 0.02) = 0.001% HN GLN 56 - HN VAL 4 20.04 +/- 1.28 0.399% * 0.1070% (0.33 1.00 0.02 0.02) = 0.000% HN ASN 88 - HN VAL 4 28.33 +/- 1.77 0.145% * 0.2845% (0.89 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN VAL 4 49.81 +/-15.47 0.116% * 0.2473% (0.77 1.00 0.02 0.02) = 0.000% HN VAL 39 - HN VAL 4 19.83 +/- 1.59 0.427% * 0.0564% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.75 A, kept. Peak 262 (0.65, 8.86, 123.64 ppm): 5 chemical-shift based assignments, quality = 0.39, support = 7.64, residual support = 71.7: QG1 VAL 4 - HN TYR 5 2.37 +/- 0.51 72.905% * 72.1069% (0.41 7.73 72.55) = 91.203% kept QB ALA 24 - HN TYR 5 4.09 +/- 0.25 18.715% * 26.9104% (0.18 6.77 63.48) = 8.737% kept QD1 LEU 31 - HN TYR 5 7.64 +/- 1.82 6.433% * 0.4294% (0.95 0.02 0.02) = 0.048% QD1 ILE 48 - HN TYR 5 10.38 +/- 1.58 1.419% * 0.4529% (1.00 0.02 0.02) = 0.011% QG2 THR 10 - HN TYR 5 13.50 +/- 0.84 0.528% * 0.1003% (0.22 0.02 0.02) = 0.001% Distance limit 3.63 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 = 5.86, residual support = 72.5: HB VAL 4 - HN TYR 5 3.62 +/- 0.25 94.419% * 98.4316% (0.90 5.86 72.55) = 99.986% kept HD2 LYS+ 33 - HN TYR 5 16.28 +/- 2.36 2.440% * 0.1824% (0.49 0.02 0.02) = 0.005% HG LEU 37 - HN TYR 5 15.88 +/- 2.01 1.567% * 0.2122% (0.57 0.02 0.02) = 0.004% QB LYS+ 92 - HN TYR 5 22.61 +/- 4.12 0.619% * 0.3130% (0.84 0.02 0.02) = 0.002% QD LYS+ 109 - HN TYR 5 36.82 +/-12.16 0.560% * 0.3460% (0.92 0.02 0.02) = 0.002% QB LYS+ 119 - HN TYR 5 60.30 +/-15.79 0.221% * 0.2574% (0.69 0.02 0.02) = 0.001% QB LYS+ 120 - HN TYR 5 63.75 +/-16.09 0.173% * 0.2574% (0.69 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.03 A, kept. Peak 264 (2.60, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.896, support = 5.93, residual support = 128.4: O HB3 TYR 5 - HN TYR 5 2.43 +/- 0.27 87.412% * 77.9033% (0.90 10.0 5.97 129.64) = 98.383% kept HB3 ASP- 6 - HN TYR 5 6.73 +/- 0.36 4.829% * 13.1811% (0.76 1.0 3.97 50.93) = 0.920% kept HB3 ASP- 75 - HN TYR 5 6.61 +/- 0.91 5.613% * 8.5821% (0.97 1.0 2.05 59.41) = 0.696% kept HB3 HIS 80 - HN TYR 5 15.06 +/- 0.93 0.422% * 0.0867% (1.00 1.0 0.02 0.02) = 0.001% QB ASN 29 - HN TYR 5 13.86 +/- 1.12 0.601% * 0.0597% (0.69 1.0 0.02 0.02) = 0.001% QG MET 18 - HN TYR 5 12.98 +/- 1.25 0.672% * 0.0389% (0.45 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HN TYR 5 23.13 +/- 6.96 0.320% * 0.0631% (0.73 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - HN TYR 5 24.25 +/- 4.86 0.131% * 0.0851% (0.98 1.0 0.02 0.02) = 0.000% Distance limit 3.70 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 = 8.9, residual support = 24.1: T HN TYR 22 - HN TYR 5 3.13 +/- 0.33 99.564% * 99.9798% (0.98 10.00 8.90 24.11) = 100.000% kept HN GLU- 94 - HN TYR 5 23.60 +/- 4.91 0.436% * 0.0202% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.12 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 = 6.61, residual support = 6.59: HA PRO 23 - HN TYR 5 2.84 +/- 0.38 92.654% * 94.2807% (0.99 6.62 6.60) = 99.793% kept HA LYS+ 20 - HN TYR 5 8.84 +/- 0.43 4.110% * 4.2936% (0.95 0.32 0.02) = 0.202% kept HA THR 41 - HN TYR 5 19.41 +/- 2.42 0.393% * 0.2717% (0.95 0.02 0.02) = 0.001% HA SER 45 - HN TYR 5 20.50 +/- 1.28 0.300% * 0.2652% (0.92 0.02 0.02) = 0.001% HB THR 11 - HN TYR 5 17.92 +/- 1.39 0.473% * 0.1626% (0.57 0.02 0.02) = 0.001% HB THR 10 - HN TYR 5 15.21 +/- 0.98 0.800% * 0.0716% (0.25 0.02 0.02) = 0.001% HA PHE 91 - HN TYR 5 24.51 +/- 3.13 0.212% * 0.2576% (0.90 0.02 0.02) = 0.001% HA TYR 100 - HN TYR 5 26.49 +/- 6.71 0.212% * 0.1398% (0.49 0.02 0.02) = 0.000% HA ASP- 93 - HN TYR 5 23.84 +/- 4.17 0.223% * 0.1181% (0.41 0.02 0.02) = 0.000% HA THR 14 - HN TYR 5 20.66 +/- 1.80 0.418% * 0.0503% (0.18 0.02 0.02) = 0.000% HA MET 96 - HN TYR 5 24.58 +/- 5.29 0.205% * 0.0887% (0.31 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.387, support = 6.17, residual support = 125.6: O HB2 TYR 5 - HN TYR 5 3.51 +/- 0.28 84.323% * 75.4837% (0.38 10.0 6.29 129.64) = 94.899% kept HB2 ASP- 6 - HN TYR 5 6.57 +/- 0.51 14.134% * 24.1890% (0.61 1.0 3.97 50.93) = 5.097% kept HG2 GLU- 36 - HN TYR 5 15.23 +/- 1.47 1.165% * 0.1971% (0.98 1.0 0.02 0.02) = 0.003% QB ASN 88 - HN TYR 5 21.92 +/- 1.63 0.379% * 0.1301% (0.65 1.0 0.02 0.02) = 0.001% Distance limit 4.36 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 = 7.51, residual support = 129.6: QD TYR 5 - HN TYR 5 3.41 +/- 0.22 98.278% * 99.7695% (1.00 7.51 129.64) = 99.996% kept QD PHE 51 - HN TYR 5 13.29 +/- 0.71 1.722% * 0.2305% (0.87 0.02 0.02) = 0.004% Distance limit 4.41 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 = 6.75, residual support = 72.5: O HA VAL 4 - HN TYR 5 2.33 +/- 0.08 95.183% * 99.6195% (1.00 10.0 6.75 72.55) = 99.997% kept HB2 SER 67 - HN TYR 5 9.08 +/- 0.80 1.784% * 0.0799% (0.80 1.0 0.02 0.02) = 0.002% HA LYS+ 58 - HN TYR 5 15.37 +/- 1.73 0.371% * 0.0799% (0.80 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN TYR 5 12.97 +/- 1.02 0.608% * 0.0375% (0.38 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN TYR 5 14.75 +/- 1.26 0.424% * 0.0525% (0.53 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN TYR 5 12.37 +/- 0.57 0.664% * 0.0308% (0.31 1.0 0.02 2.06) = 0.000% HA ASN 29 - HN TYR 5 14.53 +/- 1.08 0.423% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN TYR 5 13.71 +/- 0.44 0.476% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN TYR 5 43.48 +/-13.65 0.066% * 0.0646% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 3.08 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 = 0.959, support = 7.04, residual support = 124.8: O HA TYR 5 - HN TYR 5 2.94 +/- 0.01 80.810% * 85.5792% (0.97 10.0 7.16 129.64) = 96.152% kept HA LYS+ 21 - HN TYR 5 4.83 +/- 0.34 19.190% * 14.4208% (0.80 1.0 4.06 4.80) = 3.848% kept Distance limit 3.95 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 = 0.46, support = 2.01, residual support = 59.1: QD1 LEU 68 - HN TYR 5 3.91 +/- 0.98 40.702% * 48.5828% (0.69 0.96 54.44) = 56.875% kept QD1 LEU 7 - HN TYR 5 3.92 +/- 0.53 37.802% * 39.0624% (0.15 3.44 66.18) = 42.471% kept QG2 ILE 79 - HN TYR 5 8.15 +/- 0.76 4.494% * 1.3906% (0.95 0.02 0.76) = 0.180% kept QG2 ILE 9 - HN TYR 5 10.82 +/- 1.49 2.632% * 1.4409% (0.98 0.02 0.02) = 0.109% kept QD1 ILE 9 - HN TYR 5 9.97 +/- 1.18 2.737% * 1.3570% (0.92 0.02 0.02) = 0.107% kept QD1 LEU 50 - HN TYR 5 8.54 +/- 1.26 5.094% * 0.4537% (0.31 0.02 0.02) = 0.066% HG LEU 71 - HN TYR 5 11.47 +/- 0.53 1.429% * 1.2279% (0.84 0.02 0.02) = 0.050% QD2 LEU 37 - HN TYR 5 13.91 +/- 1.79 1.354% * 0.8916% (0.61 0.02 0.02) = 0.035% QG2 VAL 39 - HN TYR 5 15.54 +/- 1.84 0.656% * 1.4570% (0.99 0.02 0.02) = 0.028% QG2 THR 10 - HN TYR 5 13.50 +/- 0.84 0.881% * 1.0412% (0.71 0.02 0.02) = 0.026% QG2 VAL 84 - HN TYR 5 16.32 +/- 1.17 0.616% * 1.4187% (0.97 0.02 0.02) = 0.025% QG1 VAL 84 - HN TYR 5 17.79 +/- 1.29 0.461% * 1.4187% (0.97 0.02 0.02) = 0.019% QD2 LEU 61 - HN TYR 5 13.91 +/- 1.85 1.143% * 0.2574% (0.18 0.02 0.02) = 0.008% Distance limit 4.69 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 = 0.979, support = 6.22, residual support = 49.5: T HN ASP- 6 - HN TYR 5 4.44 +/- 0.12 72.750% * 88.4943% (0.98 10.00 6.37 50.93) = 95.967% kept HN GLY 76 - HN TYR 5 6.58 +/- 0.54 23.668% * 11.4172% (0.95 1.00 2.67 14.75) = 4.028% kept HN HIS 80 - HN TYR 5 12.39 +/- 0.88 3.583% * 0.0885% (0.98 1.00 0.02 0.02) = 0.005% Distance limit 4.84 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 = 2.71, residual support = 24.1: HB3 TYR 22 - HN TYR 5 3.73 +/- 0.32 93.575% * 97.7834% (0.97 2.71 24.11) = 99.963% kept HG2 GLU- 19 - HN TYR 5 12.45 +/- 1.05 2.725% * 0.5430% (0.73 0.02 0.02) = 0.016% HB2 GLN 49 - HN TYR 5 15.00 +/- 0.78 1.547% * 0.7461% (1.00 0.02 0.02) = 0.013% HB VAL 84 - HN TYR 5 20.74 +/- 1.67 0.608% * 0.7411% (0.99 0.02 0.02) = 0.005% HG2 MET 46 - HN TYR 5 15.83 +/- 1.96 1.544% * 0.1864% (0.25 0.02 0.02) = 0.003% Distance limit 5.29 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 = 0.888, support = 4.57, residual support = 4.79: QG LYS+ 21 - HN TYR 5 4.82 +/- 1.00 40.520% * 64.3944% (1.00 4.43 4.80) = 79.781% kept HB3 LYS+ 21 - HN TYR 5 6.56 +/- 0.59 19.231% * 33.9785% (0.45 5.21 4.80) = 19.980% kept HB3 LEU 31 - HN TYR 5 8.43 +/- 2.37 12.560% * 0.2808% (0.97 0.02 0.02) = 0.108% kept HG13 ILE 79 - HN TYR 5 7.92 +/- 0.89 11.029% * 0.1999% (0.69 0.02 0.76) = 0.067% HG12 ILE 48 - HN TYR 5 12.44 +/- 2.09 2.789% * 0.2431% (0.84 0.02 0.02) = 0.021% HG LEU 50 - HN TYR 5 9.50 +/- 1.16 6.722% * 0.0576% (0.20 0.02 0.02) = 0.012% QB ALA 116 - HN TYR 5 49.60 +/-14.40 1.312% * 0.1765% (0.61 0.02 0.02) = 0.007% QG2 THR 10 - HN TYR 5 13.50 +/- 0.84 1.866% * 0.1237% (0.43 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN TYR 5 12.87 +/- 1.60 2.480% * 0.0931% (0.32 0.02 0.02) = 0.007% QG LYS+ 99 - HN TYR 5 23.15 +/- 6.54 0.949% * 0.1999% (0.69 0.02 0.02) = 0.006% QG LYS+ 92 - HN TYR 5 22.63 +/- 3.98 0.542% * 0.2524% (0.87 0.02 0.02) = 0.004% Distance limit 5.27 A violated in 0 structures by 0.04 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 = 0.845, support = 0.235, residual support = 0.512: QG LYS+ 120 - HN LYS+ 119 6.76 +/- 0.40 87.021% * 59.7283% (0.85 0.24 0.52) = 99.121% kept HG3 LYS+ 58 - HN LYS+ 119 66.53 +/-18.12 3.337% * 3.0550% (0.52 0.02 0.02) = 0.194% kept HB3 LYS+ 58 - HN LYS+ 119 66.06 +/-17.25 2.296% * 3.5220% (0.59 0.02 0.02) = 0.154% kept QG LYS+ 109 - HN LYS+ 119 28.09 +/- 3.35 1.732% * 4.4377% (0.75 0.02 0.02) = 0.147% kept HB3 LEU 28 - HN LYS+ 119 63.82 +/-15.15 0.810% * 5.7553% (0.97 0.02 0.02) = 0.089% HB2 LYS+ 20 - HN LYS+ 119 64.34 +/-15.67 0.728% * 5.7553% (0.97 0.02 0.02) = 0.080% HB3 LEU 7 - HN LYS+ 119 65.63 +/-16.81 1.166% * 3.0550% (0.52 0.02 0.02) = 0.068% HB3 LEU 35 - HN LYS+ 119 63.28 +/-15.17 0.516% * 5.0369% (0.85 0.02 0.02) = 0.050% HG3 ARG+ 47 - HN LYS+ 119 62.85 +/-13.55 0.400% * 4.4377% (0.75 0.02 0.02) = 0.034% HG2 LYS+ 20 - HN LYS+ 119 64.18 +/-15.43 0.550% * 2.6033% (0.44 0.02 0.02) = 0.027% QG2 THR 10 - HN LYS+ 119 52.52 +/-12.05 0.742% * 1.7175% (0.29 0.02 0.02) = 0.024% HG LEU 28 - HN LYS+ 119 63.83 +/-14.96 0.702% * 0.8959% (0.15 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 3 structures by 1.25 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 279 (4.52, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.103, support = 2.99, residual support = 7.18: O HA PHE 91 - HN LYS+ 92 2.31 +/- 0.08 78.818% * 87.8697% (0.10 10.0 3.00 7.21) = 98.889% kept HA ASP- 93 - HN LYS+ 92 5.13 +/- 0.20 7.271% * 9.4112% (0.10 1.0 2.27 4.96) = 0.977% kept HA ASP- 90 - HN LYS+ 92 6.17 +/- 0.43 4.261% * 2.0284% (0.03 1.0 1.60 0.24) = 0.123% kept HA THR 41 - HN LYS+ 92 17.91 +/- 5.39 1.806% * 0.1276% (0.15 1.0 0.02 0.02) = 0.003% HA MET 96 - HN LYS+ 92 11.08 +/- 2.49 2.828% * 0.0673% (0.08 1.0 0.02 0.02) = 0.003% HA SER 45 - HN LYS+ 92 12.88 +/- 3.46 1.193% * 0.0929% (0.11 1.0 0.02 0.02) = 0.002% HB THR 11 - HN LYS+ 92 13.76 +/- 3.07 0.980% * 0.1024% (0.12 1.0 0.02 0.02) = 0.001% HA TYR 100 - HN LYS+ 92 15.80 +/- 5.28 1.707% * 0.0356% (0.04 1.0 0.02 0.02) = 0.001% HA THR 14 - HN LYS+ 92 16.06 +/- 3.48 0.789% * 0.0436% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN LYS+ 92 21.70 +/- 4.40 0.257% * 0.0978% (0.11 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN LYS+ 92 25.30 +/- 3.91 0.091% * 0.1235% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 2.95 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 = 0.0481, support = 1.74, residual support = 8.73: QD LYS+ 92 - HN LYS+ 92 3.93 +/- 0.67 85.857% * 69.1498% (0.05 1.77 8.91) = 97.917% kept QD LYS+ 99 - HN LYS+ 92 13.00 +/- 3.04 5.285% * 19.7097% (0.15 0.16 0.02) = 1.718% kept HB2 ARG+ 47 - HN LYS+ 92 11.47 +/- 2.97 6.802% * 2.6505% (0.03 0.11 0.02) = 0.297% kept HB2 LEU 7 - HN LYS+ 92 19.75 +/- 3.43 1.059% * 1.8357% (0.11 0.02 0.02) = 0.032% HG LEU 7 - HN LYS+ 92 21.62 +/- 3.80 0.781% * 2.2672% (0.13 0.02 0.02) = 0.029% QB LYS+ 118 - HN LYS+ 92 50.74 +/-10.07 0.105% * 2.3914% (0.14 0.02 0.02) = 0.004% QD LYS+ 119 - HN LYS+ 92 55.07 +/- 9.56 0.063% * 1.1334% (0.07 0.02 0.02) = 0.001% QD LYS+ 120 - HN LYS+ 92 58.44 +/-10.47 0.050% * 0.8623% (0.05 0.02 0.02) = 0.001% Distance limit 3.35 A violated in 0 structures by 0.68 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 = 0.125, support = 2.53, residual support = 8.86: QG LYS+ 92 - HN LYS+ 92 3.25 +/- 0.92 82.458% * 87.9827% (0.13 2.54 8.91) = 99.424% kept QG2 THR 10 - HN LYS+ 92 11.18 +/- 1.83 4.859% * 7.1855% (0.06 0.41 0.02) = 0.478% kept QG LYS+ 99 - HN LYS+ 92 13.48 +/- 3.29 3.317% * 0.6021% (0.11 0.02 0.02) = 0.027% HG12 ILE 48 - HN LYS+ 92 14.91 +/- 3.49 2.986% * 0.6640% (0.12 0.02 0.02) = 0.027% HB3 LEU 31 - HN LYS+ 92 19.53 +/- 3.60 1.336% * 0.8128% (0.15 0.02 0.02) = 0.015% HG13 ILE 79 - HN LYS+ 92 18.50 +/- 3.32 0.919% * 0.6021% (0.11 0.02 0.02) = 0.008% QG LYS+ 21 - HN LYS+ 92 22.81 +/- 3.70 0.646% * 0.8274% (0.15 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN LYS+ 92 19.01 +/- 4.37 1.762% * 0.2615% (0.05 0.02 0.02) = 0.006% HB3 LYS+ 21 - HN LYS+ 92 24.79 +/- 4.56 0.656% * 0.3409% (0.06 0.02 0.02) = 0.003% HG LEU 50 - HN LYS+ 92 19.40 +/- 3.77 0.889% * 0.1846% (0.03 0.02 0.02) = 0.002% QB ALA 116 - HN LYS+ 92 42.94 +/- 8.72 0.171% * 0.5364% (0.10 0.02 0.02) = 0.001% Distance limit 3.87 A violated in 0 structures by 0.07 A, kept. Peak 285 (4.22, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.115, support = 2.32, residual support = 8.91: O HA LYS+ 92 - HN LYS+ 92 2.90 +/- 0.04 82.632% * 99.1827% (0.11 10.0 2.32 8.91) = 99.981% kept HB THR 85 - HN LYS+ 92 12.82 +/- 4.05 4.844% * 0.1286% (0.15 1.0 0.02 0.02) = 0.008% HA GLU- 101 - HN LYS+ 92 16.37 +/- 5.46 4.201% * 0.0891% (0.10 1.0 0.02 0.02) = 0.005% HA LYS+ 99 - HN LYS+ 92 13.80 +/- 4.31 2.757% * 0.0992% (0.11 1.0 0.02 0.02) = 0.003% HA GLU- 94 - HN LYS+ 92 7.85 +/- 0.79 4.837% * 0.0443% (0.05 1.0 0.02 0.02) = 0.003% HA GLU- 3 - HN LYS+ 92 29.77 +/- 4.08 0.099% * 0.1228% (0.14 1.0 0.02 0.02) = 0.000% HA MET 26 - HN LYS+ 92 23.73 +/- 3.99 0.262% * 0.0443% (0.05 1.0 0.02 0.02) = 0.000% HB THR 2 - HN LYS+ 92 33.40 +/- 4.40 0.072% * 0.0992% (0.11 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN LYS+ 92 25.40 +/- 4.14 0.163% * 0.0289% (0.03 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN LYS+ 92 52.01 +/-10.09 0.034% * 0.1286% (0.15 1.0 0.02 0.02) = 0.000% HA THR 2 - HN LYS+ 92 30.82 +/- 4.43 0.101% * 0.0324% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.0913, support = 0.02, residual support = 0.02: HE2 LYS+ 58 - HN LYS+ 92 20.45 +/- 4.58 16.013% * 59.1449% (0.15 0.02 0.02) = 38.201% kept HB2 TYR 100 - HN LYS+ 92 17.00 +/- 4.82 31.348% * 29.0459% (0.07 0.02 0.02) = 36.726% kept HD3 ARG+ 47 - HN LYS+ 92 11.99 +/- 3.55 52.639% * 11.8092% (0.03 0.02 0.02) = 25.073% kept Distance limit 4.92 A violated in 19 structures by 5.75 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 = 0.092, support = 0.02, residual support = 0.02: HA ASP- 112 - HN LYS+ 118 19.30 +/- 0.82 74.111% * 17.2258% (0.07 0.02 0.02) = 65.094% kept HB THR 10 - HN LYS+ 118 61.65 +/-14.68 8.273% * 40.5268% (0.17 0.02 0.02) = 17.095% kept HA ASP- 105 - HN LYS+ 118 39.93 +/- 5.57 11.735% * 17.2258% (0.07 0.02 0.02) = 10.307% kept HA TYR 100 - HN LYS+ 118 51.64 +/- 8.13 5.882% * 25.0216% (0.11 0.02 0.02) = 7.504% kept Distance limit 4.94 A violated in 20 structures by 14.22 A, eliminated. Peak unassigned. Peak 296 (4.12, 7.88, 123.47 ppm): 6 chemical-shift based assignments, quality = 0.225, support = 0.233, residual support = 0.211: HA LYS+ 119 - HN LYS+ 118 5.04 +/- 0.14 64.928% * 73.7440% (0.24 0.24 0.22) = 94.356% kept HA LYS+ 120 - HN LYS+ 118 7.70 +/- 0.33 18.650% * 12.6534% (0.04 0.23 0.02) = 4.650% kept HA ARG+ 115 - HN LYS+ 118 8.78 +/- 0.32 12.681% * 2.8140% (0.11 0.02 0.02) = 0.703% kept HA1 GLY 72 - HN LYS+ 118 63.56 +/-18.17 3.269% * 4.0603% (0.15 0.02 0.02) = 0.262% kept HA LYS+ 34 - HN LYS+ 118 60.50 +/-15.40 0.205% * 5.6290% (0.21 0.02 0.02) = 0.023% HA THR 106 - HN LYS+ 118 36.86 +/- 4.78 0.267% * 1.0992% (0.04 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 297 (1.54, 7.88, 123.47 ppm): 9 chemical-shift based assignments, quality = 0.161, support = 0.227, residual support = 0.224: QD LYS+ 118 - HN LYS+ 118 4.06 +/- 0.26 82.997% * 59.0088% (0.16 0.23 0.23) = 98.668% kept QD LYS+ 69 - HN LYS+ 118 57.81 +/-17.92 13.897% * 3.3458% (0.11 0.02 0.02) = 0.937% kept HB3 LYS+ 69 - HN LYS+ 118 64.68 +/-19.37 2.224% * 6.8889% (0.22 0.02 0.02) = 0.309% kept HB3 LYS+ 58 - HN LYS+ 118 63.70 +/-17.28 0.257% * 4.9602% (0.16 0.02 0.02) = 0.026% HG2 LYS+ 66 - HN LYS+ 118 62.43 +/-16.62 0.183% * 6.8889% (0.22 0.02 0.02) = 0.025% HD3 LYS+ 20 - HN LYS+ 118 61.64 +/-15.43 0.084% * 7.3149% (0.23 0.02 0.02) = 0.012% HG LEU 61 - HN LYS+ 118 60.94 +/-14.21 0.068% * 7.3149% (0.23 0.02 0.02) = 0.010% QD LYS+ 21 - HN LYS+ 118 56.86 +/-15.51 0.157% * 2.8008% (0.09 0.02 0.02) = 0.009% QD LYS+ 32 - HN LYS+ 118 53.32 +/-13.45 0.133% * 1.4769% (0.05 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 298 (1.57, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.457, support = 6.05, residual support = 49.9: QD LYS+ 69 - HN ASP- 70 4.13 +/- 0.72 29.735% * 48.2993% (0.57 6.72 56.17) = 60.400% kept HB3 LYS+ 69 - HN ASP- 70 3.70 +/- 0.45 35.053% * 18.6342% (0.25 5.99 56.17) = 27.470% kept QD LYS+ 58 - HN ASP- 70 8.37 +/- 2.51 11.980% * 13.3803% (0.50 2.11 0.74) = 6.742% kept QD LYS+ 66 - HN ASP- 70 5.16 +/- 1.00 15.524% * 6.0433% (0.12 4.16 12.24) = 3.946% kept HB3 LYS+ 58 - HN ASP- 70 10.15 +/- 2.74 2.600% * 13.0434% (0.34 3.10 0.74) = 1.426% kept HG LEU 61 - HN ASP- 70 11.86 +/- 2.86 2.139% * 0.0461% (0.18 0.02 0.02) = 0.004% HG3 LYS+ 34 - HN ASP- 70 14.66 +/- 1.46 0.583% * 0.1530% (0.61 0.02 0.02) = 0.004% HG2 ARG+ 47 - HN ASP- 70 16.18 +/- 2.01 0.452% * 0.1204% (0.48 0.02 0.02) = 0.002% QB ARG+ 115 - HN ASP- 70 50.48 +/-14.99 0.457% * 0.1073% (0.43 0.02 0.02) = 0.002% HB2 LEU 57 - HN ASP- 70 15.44 +/- 1.97 0.510% * 0.0939% (0.37 0.02 0.02) = 0.002% HB3 GLN 49 - HN ASP- 70 14.54 +/- 1.35 0.604% * 0.0328% (0.13 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN ASP- 70 17.52 +/- 1.70 0.363% * 0.0461% (0.18 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 0 structures by 0.03 A, kept. Peak 299 (2.92, 8.26, 123.21 ppm): 11 chemical-shift based assignments, quality = 0.658, support = 6.4, residual support = 62.0: O HB2 ASP- 70 - HN ASP- 70 2.27 +/- 0.24 88.825% * 98.3886% (0.66 10.0 6.41 62.01) = 99.938% kept HE3 LYS+ 58 - HN ASP- 70 10.18 +/- 3.37 4.596% * 1.0576% (0.22 1.0 0.63 0.74) = 0.056% HB2 ASP- 63 - HN ASP- 70 8.59 +/- 1.41 2.129% * 0.0984% (0.66 1.0 0.02 0.02) = 0.002% HD3 ARG+ 74 - HN ASP- 70 9.64 +/- 1.98 1.965% * 0.0855% (0.57 1.0 0.02 0.02) = 0.002% HB2 ASP- 30 - HN ASP- 70 10.85 +/- 0.70 0.912% * 0.0984% (0.66 1.0 0.02 0.02) = 0.001% HB2 ASP- 54 - HN ASP- 70 17.92 +/- 3.85 0.444% * 0.0558% (0.37 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 70 15.60 +/- 1.06 0.301% * 0.0519% (0.35 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 70 16.13 +/- 1.04 0.273% * 0.0336% (0.22 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 70 14.59 +/- 1.52 0.422% * 0.0173% (0.12 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 70 25.51 +/- 1.43 0.073% * 0.0977% (0.65 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 70 37.22 +/-11.23 0.059% * 0.0152% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.488, support = 5.31, residual support = 61.3: O HA ASP- 70 - HN ASP- 70 2.84 +/- 0.05 57.575% * 85.3245% (0.50 10.0 5.36 62.01) = 94.210% kept HB2 SER 67 - HN ASP- 70 3.57 +/- 0.66 33.676% * 8.7433% (0.22 1.0 4.59 50.90) = 5.647% kept HA LYS+ 58 - HN ASP- 70 11.43 +/- 3.04 1.286% * 5.5730% (0.65 1.0 1.01 0.74) = 0.137% kept HA VAL 4 - HN ASP- 70 10.00 +/- 0.50 1.360% * 0.0853% (0.50 1.0 0.02 0.02) = 0.002% HA ALA 65 - HN ASP- 70 8.66 +/- 1.18 3.340% * 0.0172% (0.10 1.0 0.02 0.29) = 0.001% HA ASP- 30 - HN ASP- 70 13.20 +/- 0.70 0.587% * 0.0933% (0.55 1.0 0.02 0.02) = 0.001% HA1 GLY 59 - HN ASP- 70 10.21 +/- 2.72 1.808% * 0.0249% (0.15 1.0 0.02 0.02) = 0.001% HA GLN 56 - HN ASP- 70 16.99 +/- 2.32 0.296% * 0.0278% (0.16 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN ASP- 70 43.56 +/-13.59 0.072% * 0.1107% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 3.41 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 = 5.97, residual support = 62.0: O HB3 ASP- 70 - HN ASP- 70 2.99 +/- 0.37 94.545% * 99.6299% (0.64 10.0 5.97 62.01) = 99.997% kept HE3 LYS+ 32 - HN ASP- 70 15.15 +/- 1.31 0.888% * 0.1023% (0.65 1.0 0.02 0.02) = 0.001% QB ASN 29 - HN ASP- 70 11.29 +/- 1.01 2.483% * 0.0230% (0.15 1.0 0.02 0.02) = 0.001% QB MET 102 - HN ASP- 70 25.13 +/- 6.52 0.428% * 0.1012% (0.65 1.0 0.02 0.02) = 0.000% QB ASP- 105 - HN ASP- 70 29.64 +/- 8.39 0.428% * 0.0626% (0.40 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 70 15.83 +/- 0.48 0.697% * 0.0181% (0.12 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 70 23.81 +/- 5.70 0.385% * 0.0204% (0.13 1.0 0.02 0.02) = 0.000% QB ASP- 112 - HN ASP- 70 43.64 +/-13.19 0.147% * 0.0424% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.252, support = 7.08, residual support = 51.4: HB2 LYS+ 69 - HN ASP- 70 3.17 +/- 0.42 73.364% * 56.1278% (0.25 7.43 56.17) = 89.274% kept HB2 LYS+ 66 - HN ASP- 70 6.00 +/- 0.41 12.318% * 38.7410% (0.30 4.29 12.24) = 10.346% kept HB2 LYS+ 58 - HN ASP- 70 9.64 +/- 3.03 5.515% * 2.7391% (0.10 0.88 0.74) = 0.328% kept HG3 GLU- 3 - HN ASP- 70 9.80 +/- 0.88 3.241% * 0.4025% (0.66 0.02 0.02) = 0.028% QB GLU- 60 - HN ASP- 70 11.47 +/- 1.28 2.123% * 0.1373% (0.22 0.02 0.02) = 0.006% HB3 LYS+ 33 - HN ASP- 70 15.05 +/- 0.71 0.792% * 0.2765% (0.45 0.02 0.02) = 0.005% QB GLU- 98 - HN ASP- 70 21.55 +/- 4.25 0.456% * 0.2765% (0.45 0.02 0.02) = 0.003% QB GLU- 101 - HN ASP- 70 25.25 +/- 5.66 0.291% * 0.3945% (0.65 0.02 0.02) = 0.002% QB GLU- 89 - HN ASP- 70 21.08 +/- 2.09 0.294% * 0.3610% (0.59 0.02 0.02) = 0.002% HB VAL 39 - HN ASP- 70 21.38 +/- 1.64 0.298% * 0.3362% (0.55 0.02 0.02) = 0.002% QB GLU- 94 - HN ASP- 70 20.21 +/- 5.19 0.533% * 0.1373% (0.22 0.02 0.02) = 0.002% HB3 GLN 56 - HN ASP- 70 16.53 +/- 2.74 0.775% * 0.0705% (0.12 0.02 0.02) = 0.001% Distance limit 3.74 A violated in 0 structures by 0.03 A, kept. Peak 305 (3.88, 8.26, 123.21 ppm): 9 chemical-shift based assignments, quality = 0.653, support = 7.38, residual support = 30.9: HA LEU 68 - HN ASP- 70 4.28 +/- 0.34 39.983% * 58.7824% (0.66 8.65 11.59) = 50.766% kept HB3 SER 67 - HN ASP- 70 3.70 +/- 0.79 56.296% * 40.4820% (0.65 6.08 50.90) = 49.226% kept QB SER 95 - HN ASP- 70 20.24 +/- 6.84 1.304% * 0.0987% (0.48 0.02 0.02) = 0.003% HA1 GLY 108 - HN ASP- 70 39.28 +/-12.46 0.675% * 0.1286% (0.62 0.02 0.02) = 0.002% HA LYS+ 33 - HN ASP- 70 16.64 +/- 0.66 0.660% * 0.0879% (0.43 0.02 0.02) = 0.001% HB3 SER 45 - HN ASP- 70 22.06 +/- 1.49 0.306% * 0.1359% (0.66 0.02 0.02) = 0.001% HA VAL 39 - HN ASP- 70 23.29 +/- 1.45 0.241% * 0.1088% (0.53 0.02 0.02) = 0.001% HB THR 41 - HN ASP- 70 23.33 +/- 2.04 0.244% * 0.0987% (0.48 0.02 0.02) = 0.001% HA VAL 38 - HN ASP- 70 21.80 +/- 1.06 0.292% * 0.0769% (0.37 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.421, support = 6.32, residual support = 73.6: QD1 LEU 71 - HN ASP- 70 4.05 +/- 0.89 60.724% * 34.8559% (0.32 5.98 73.66) = 51.819% kept HB3 LEU 71 - HN ASP- 70 5.59 +/- 0.66 30.733% * 64.0049% (0.53 6.68 73.66) = 48.159% kept HD2 LYS+ 34 - HN ASP- 70 15.77 +/- 1.29 1.025% * 0.1999% (0.55 0.02 0.02) = 0.005% QB ARG+ 78 - HN ASP- 70 14.23 +/- 1.04 1.472% * 0.1355% (0.37 0.02 0.02) = 0.005% HB2 LEU 37 - HN ASP- 70 20.60 +/- 1.36 0.458% * 0.2310% (0.64 0.02 0.02) = 0.003% HD2 LYS+ 33 - HN ASP- 70 16.84 +/- 1.37 0.890% * 0.1165% (0.32 0.02 0.02) = 0.003% HB VAL 4 - HN ASP- 70 12.31 +/- 0.82 2.258% * 0.0369% (0.10 0.02 0.02) = 0.002% QB LYS+ 109 - HN ASP- 70 36.46 +/-12.46 0.487% * 0.1259% (0.35 0.02 0.02) = 0.001% HG LEU 37 - HN ASP- 70 21.05 +/- 1.43 0.447% * 0.0984% (0.27 0.02 0.02) = 0.001% QB LYS+ 120 - HN ASP- 70 63.36 +/-16.44 0.504% * 0.0739% (0.20 0.02 0.02) = 0.001% QB LYS+ 119 - HN ASP- 70 60.04 +/-15.89 0.496% * 0.0739% (0.20 0.02 0.02) = 0.001% QB LYS+ 92 - HN ASP- 70 21.85 +/- 4.08 0.505% * 0.0474% (0.13 0.02 0.02) = 0.001% Distance limit 4.15 A violated in 0 structures by 0.01 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 = 5.54, residual support = 28.5: T HN THR 62 - HN ASP- 63 2.35 +/- 0.30 99.601% * 99.9301% (0.64 10.00 5.54 28.54) = 100.000% kept HN ARG+ 78 - HN ASP- 63 15.77 +/- 1.08 0.399% * 0.0699% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 4.74, residual support = 25.5: O HB3 ASP- 63 - HN ASP- 63 2.57 +/- 0.41 95.058% * 99.8433% (0.73 10.0 4.74 25.50) = 99.997% kept HB3 ASP- 30 - HN ASP- 63 11.00 +/- 0.94 1.610% * 0.0972% (0.71 1.0 0.02 0.02) = 0.002% QB MET 96 - HN ASP- 63 16.29 +/- 6.47 3.083% * 0.0344% (0.25 1.0 0.02 0.02) = 0.001% QB ASP- 15 - HN ASP- 63 19.80 +/- 2.11 0.249% * 0.0251% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.39 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 = 4.72, residual support = 25.5: O HB2 ASP- 63 - HN ASP- 63 3.03 +/- 0.32 86.016% * 99.4326% (0.73 10.0 4.72 25.50) = 99.989% kept HB2 ASP- 70 - HN ASP- 63 9.66 +/- 1.00 3.159% * 0.0994% (0.73 1.0 0.02 0.02) = 0.004% HB2 ASP- 30 - HN ASP- 63 10.80 +/- 1.07 2.848% * 0.0994% (0.73 1.0 0.02 0.02) = 0.003% HE3 LYS+ 33 - HN ASP- 63 10.77 +/- 1.44 2.361% * 0.0604% (0.45 1.0 0.02 0.02) = 0.002% HE3 LYS+ 58 - HN ASP- 63 12.17 +/- 2.46 2.530% * 0.0277% (0.20 1.0 0.02 0.02) = 0.001% HD3 ARG+ 74 - HN ASP- 63 17.14 +/- 2.48 0.665% * 0.0920% (0.68 1.0 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN ASP- 63 11.76 +/- 1.60 1.844% * 0.0277% (0.20 1.0 0.02 0.02) = 0.001% HB2 ASP- 54 - HN ASP- 63 19.87 +/- 1.83 0.364% * 0.0645% (0.48 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 63 23.07 +/- 1.44 0.213% * 0.0962% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.02 A, kept. Peak 312 (4.70, 7.27, 123.17 ppm): 5 chemical-shift based assignments, quality = 0.727, support = 4.48, residual support = 25.4: O HA ASP- 63 - HN ASP- 63 2.83 +/- 0.15 85.154% * 96.9719% (0.73 10.0 4.50 25.50) = 99.532% kept HA SER 27 - HN ASP- 63 8.25 +/- 1.33 13.661% * 2.8328% (0.36 1.0 1.19 0.02) = 0.466% kept HA ASN 88 - HN ASP- 63 17.84 +/- 2.38 0.518% * 0.0926% (0.70 1.0 0.02 0.02) = 0.001% HA ASP- 52 - HN ASP- 63 16.58 +/- 1.01 0.436% * 0.0783% (0.59 1.0 0.02 0.02) = 0.000% HA MET 18 - HN ASP- 63 20.66 +/- 1.21 0.231% * 0.0244% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.64, support = 1.87, residual support = 6.07: QD2 LEU 71 - HN ASP- 63 4.72 +/- 1.15 68.874% * 54.9019% (0.64 1.98 6.75) = 89.765% kept HB3 LEU 50 - HN ASP- 63 9.56 +/- 0.89 10.567% * 28.3169% (0.64 1.02 0.13) = 7.103% kept QG2 THR 10 - HN ASP- 63 11.02 +/- 1.49 7.796% * 16.5631% (0.73 0.52 0.10) = 3.065% kept QB ALA 81 - HN ASP- 63 9.82 +/- 1.34 12.763% * 0.2182% (0.25 0.02 0.02) = 0.066% Distance limit 3.79 A violated in 7 structures by 0.98 A, kept. Peak 314 (4.49, 7.27, 123.17 ppm): 8 chemical-shift based assignments, quality = 0.728, support = 3.61, residual support = 28.5: O HA THR 62 - HN ASP- 63 3.28 +/- 0.13 83.614% * 99.5481% (0.73 10.0 3.61 28.54) = 99.989% kept HA ASP- 93 - HN ASP- 63 15.95 +/- 6.69 7.468% * 0.0450% (0.33 1.0 0.02 0.02) = 0.004% HA ASP- 90 - HN ASP- 63 17.61 +/- 4.08 2.186% * 0.0927% (0.68 1.0 0.02 0.02) = 0.002% HA MET 96 - HN ASP- 63 18.12 +/- 6.69 2.830% * 0.0569% (0.42 1.0 0.02 0.02) = 0.002% HA ASP- 44 - HN ASP- 63 11.94 +/- 2.27 2.344% * 0.0569% (0.42 1.0 0.02 0.02) = 0.002% HA ALA 13 - HN ASP- 63 18.70 +/- 2.11 0.516% * 0.0927% (0.68 1.0 0.02 0.02) = 0.001% HA THR 14 - HN ASP- 63 20.41 +/- 1.38 0.362% * 0.0768% (0.56 1.0 0.02 0.02) = 0.000% HB THR 11 - HN ASP- 63 16.79 +/- 1.35 0.679% * 0.0310% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.01 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 = 4.56, residual support = 10.7: QD1 LEU 28 - HN ASP- 63 2.53 +/- 0.85 100.000% *100.0000% (0.70 4.56 10.67) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.02 A, kept. Peak 316 (0.82, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.504, support = 2.47, residual support = 5.67: QD2 LEU 61 - HN ASP- 63 4.32 +/- 1.17 30.405% * 47.7961% (0.73 1.94 1.02) = 49.355% kept QD2 LEU 28 - HN ASP- 63 3.47 +/- 0.93 45.565% * 29.8760% (0.28 3.21 10.67) = 46.231% kept HG LEU 71 - HN ASP- 63 6.84 +/- 1.03 10.263% * 9.7919% (0.39 0.75 6.75) = 3.413% kept QG2 THR 10 - HN ASP- 63 11.02 +/- 1.49 2.101% * 8.2506% (0.47 0.52 0.10) = 0.589% kept QG2 ILE 79 - HN ASP- 63 9.46 +/- 1.10 2.854% * 3.7994% (0.28 0.41 0.02) = 0.368% kept QG2 VAL 84 - HN ASP- 63 8.24 +/- 1.25 5.575% * 0.1693% (0.25 0.02 0.02) = 0.032% QD2 LEU 7 - HN ASP- 63 12.53 +/- 1.72 1.368% * 0.1532% (0.23 0.02 0.02) = 0.007% QG2 ILE 9 - HN ASP- 63 13.08 +/- 2.02 1.183% * 0.0766% (0.11 0.02 0.02) = 0.003% QG2 VAL 39 - HN ASP- 63 15.34 +/- 1.74 0.686% * 0.0869% (0.13 0.02 0.02) = 0.002% Distance limit 4.32 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 = 0.672, support = 3.42, residual support = 26.8: HB THR 62 - HN ASP- 63 4.49 +/- 0.14 56.875% * 70.7953% (0.70 3.60 28.54) = 93.138% kept HB2 SER 27 - HN ASP- 63 8.50 +/- 1.28 14.023% * 12.0752% (0.42 1.03 0.02) = 3.917% kept HA LEU 71 - HN ASP- 63 7.42 +/- 2.31 24.711% * 4.3337% (0.20 0.75 6.75) = 2.477% kept HA LEU 35 - HN ASP- 63 15.13 +/- 1.72 1.657% * 11.9833% (0.61 0.69 0.02) = 0.459% kept HA LYS+ 109 - HN ASP- 63 38.12 +/-11.02 0.411% * 0.3472% (0.61 0.02 0.02) = 0.003% HA VAL 82 - HN ASP- 63 13.87 +/- 1.11 2.117% * 0.0641% (0.11 0.02 0.02) = 0.003% HA THR 111 - HN ASP- 63 43.55 +/-11.30 0.205% * 0.4011% (0.71 0.02 0.02) = 0.002% Distance limit 4.33 A violated in 0 structures by 0.08 A, kept. Peak 318 (1.29, 7.27, 123.17 ppm): 11 chemical-shift based assignments, quality = 0.525, support = 0.303, residual support = 0.0411: HG12 ILE 48 - HN ASP- 63 7.24 +/- 1.39 32.096% * 21.1657% (0.64 0.22 0.02) = 45.350% kept HB3 LEU 31 - HN ASP- 63 10.04 +/- 1.44 15.332% * 19.8825% (0.70 0.19 0.02) = 20.350% kept QG2 THR 10 - HN ASP- 63 11.02 +/- 1.49 9.898% * 24.0985% (0.31 0.52 0.10) = 15.924% kept HB3 LYS+ 58 - HN ASP- 63 11.28 +/- 1.15 9.828% * 13.1292% (0.24 0.37 0.02) = 8.614% kept HG LEU 50 - HN ASP- 63 11.82 +/- 1.10 8.452% * 12.4982% (0.13 0.66 0.13) = 7.052% kept QG LYS+ 92 - HN ASP- 63 15.20 +/- 4.85 9.854% * 1.9508% (0.66 0.02 0.02) = 1.283% kept HG13 ILE 79 - HN ASP- 63 12.61 +/- 1.42 6.416% * 1.4072% (0.48 0.02 0.02) = 0.603% kept QG LYS+ 21 - HN ASP- 63 17.55 +/- 1.24 2.289% * 2.1704% (0.73 0.02 0.02) = 0.332% kept QG LYS+ 99 - HN ASP- 63 19.32 +/- 4.30 2.658% * 1.4072% (0.48 0.02 0.02) = 0.250% kept QB ALA 116 - HN ASP- 63 46.91 +/-12.09 1.562% * 1.2315% (0.42 0.02 0.02) = 0.128% kept HB3 LYS+ 21 - HN ASP- 63 19.54 +/- 1.11 1.614% * 1.0588% (0.36 0.02 0.02) = 0.114% kept Distance limit 5.45 A violated in 7 structures by 1.04 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 319 (1.82, 7.27, 123.17 ppm): 7 chemical-shift based assignments, quality = 0.544, support = 0.373, residual support = 0.0469: HG2 LYS+ 32 - HN ASP- 63 8.48 +/- 1.00 24.593% * 23.5206% (0.56 0.42 0.02) = 40.125% kept HB2 LEU 50 - HN ASP- 63 9.97 +/- 1.03 16.918% * 20.8366% (0.48 0.43 0.13) = 24.452% kept HG LEU 35 - HN ASP- 63 13.37 +/- 1.73 7.441% * 20.6642% (0.73 0.28 0.02) = 10.666% kept HB2 LEU 35 - HN ASP- 63 13.22 +/- 1.41 6.709% * 21.2068% (0.73 0.29 0.02) = 9.869% kept QB LYS+ 32 - HN ASP- 63 8.19 +/- 1.23 27.810% * 4.5391% (0.11 0.40 0.02) = 8.756% kept HB3 MET 46 - HN ASP- 63 11.69 +/- 1.29 9.643% * 9.0039% (0.70 0.13 0.02) = 6.022% kept HB VAL 82 - HN ASP- 63 13.30 +/- 1.33 6.885% * 0.2288% (0.11 0.02 0.02) = 0.109% kept Distance limit 5.36 A violated in 8 structures by 1.48 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 320 (4.87, 7.27, 123.17 ppm): 5 chemical-shift based assignments, quality = 0.329, support = 0.332, residual support = 0.0629: HA ILE 79 - HN ASP- 63 11.98 +/- 0.93 10.731% * 59.7777% (0.48 0.44 0.02) = 49.182% kept HA GLU- 60 - HN ASP- 63 6.00 +/- 0.60 73.440% * 6.2483% (0.13 0.17 0.11) = 35.181% kept HA THR 10 - HN ASP- 63 14.90 +/- 1.81 6.291% * 26.3393% (0.23 0.41 0.10) = 12.705% kept HA ASP- 83 - HN ASP- 63 13.61 +/- 1.47 7.438% * 4.1600% (0.73 0.02 0.02) = 2.372% kept HA ASP- 54 - HN ASP- 63 20.11 +/- 1.47 2.099% * 3.4747% (0.61 0.02 0.02) = 0.559% kept Distance limit 5.39 A violated in 0 structures by 0.63 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 321 (1.58, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.595, support = 0.271, residual support = 0.344: QD LYS+ 58 - HN ASP- 63 10.62 +/- 1.67 11.241% * 27.4152% (0.73 0.33 0.02) = 34.041% kept HB3 GLN 49 - HN ASP- 63 10.15 +/- 1.04 11.003% * 13.4788% (0.36 0.33 0.02) = 16.382% kept HG2 ARG+ 47 - HN ASP- 63 9.33 +/- 1.62 13.352% * 10.1446% (0.72 0.12 0.02) = 14.962% kept HB3 LYS+ 58 - HN ASP- 63 11.28 +/- 1.15 7.913% * 14.1798% (0.34 0.37 0.02) = 12.394% kept HB2 LEU 57 - HN ASP- 63 12.39 +/- 1.16 5.889% * 16.6280% (0.66 0.22 0.02) = 10.816% kept HG3 LYS+ 34 - HN ASP- 63 14.51 +/- 1.97 4.690% * 14.5834% (0.72 0.18 0.02) = 7.555% kept QD LYS+ 66 - HN ASP- 63 6.03 +/- 1.55 38.400% * 0.7469% (0.33 0.02 10.25) = 3.168% kept QD LYS+ 69 - HN ASP- 63 12.85 +/- 1.57 5.178% * 0.8765% (0.39 0.02 0.02) = 0.501% kept QB ARG+ 115 - HN ASP- 63 48.17 +/-12.14 0.632% * 1.5759% (0.70 0.02 0.02) = 0.110% kept HB3 LEU 37 - HN ASP- 63 18.83 +/- 1.70 1.701% * 0.3709% (0.16 0.02 0.02) = 0.070% Distance limit 5.12 A violated in 3 structures by 0.68 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 322 (8.19, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 3.83, residual support = 19.1: HN GLY 64 - HN ASP- 63 3.20 +/- 0.77 78.500% * 76.5235% (0.64 1.00 3.88 19.39) = 98.297% kept HN LEU 31 - HN ASP- 63 9.11 +/- 0.94 4.703% * 17.3381% (0.66 1.00 0.85 0.02) = 1.334% kept T HN MET 96 - HN ASP- 63 17.54 +/- 6.96 7.707% * 2.5729% (0.42 10.00 0.02 0.02) = 0.324% kept T HN GLY 108 - HN ASP- 63 35.18 +/- 9.98 0.425% * 2.2120% (0.36 10.00 0.02 0.02) = 0.015% HN GLY 86 - HN ASP- 63 15.36 +/- 1.49 1.243% * 0.3942% (0.64 1.00 0.02 0.02) = 0.008% HN GLY 87 - HN ASP- 63 15.50 +/- 1.64 1.250% * 0.3796% (0.61 1.00 0.02 0.02) = 0.008% HN ASP- 93 - HN ASP- 63 17.02 +/- 5.97 4.546% * 0.1012% (0.16 1.00 0.02 0.02) = 0.008% HN LYS+ 99 - HN ASP- 63 19.82 +/- 5.13 1.554% * 0.2212% (0.36 1.00 0.02 0.02) = 0.006% HN ARG+ 115 - HN ASP- 63 53.09 +/-13.41 0.072% * 0.2573% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 4.97 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 = 4.51, residual support = 20.9: O HA ASP- 83 - HN VAL 84 2.36 +/- 0.05 96.682% * 99.7588% (0.83 10.0 4.51 20.90) = 99.998% kept HA THR 10 - HN VAL 84 9.55 +/- 1.73 2.597% * 0.0513% (0.43 1.0 0.02 2.12) = 0.001% HA ILE 79 - HN VAL 84 12.83 +/- 0.55 0.624% * 0.0881% (0.74 1.0 0.02 0.02) = 0.001% HA ASP- 54 - HN VAL 84 23.90 +/- 1.09 0.097% * 0.1018% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.848, support = 4.63, residual support = 60.8: QG2 VAL 84 - HN VAL 84 2.04 +/- 0.56 58.441% * 36.8465% (0.86 4.57 62.75) = 65.188% kept QG1 VAL 84 - HN VAL 84 2.91 +/- 0.56 26.429% * 39.4245% (0.83 5.06 62.75) = 31.543% kept QG2 THR 10 - HN VAL 84 5.83 +/- 1.25 8.582% * 10.0632% (0.62 1.73 2.12) = 2.614% kept QG2 VAL 39 - HN VAL 84 8.82 +/- 2.28 1.650% * 12.7796% (0.86 1.58 0.02) = 0.638% kept QG2 ILE 79 - HN VAL 84 9.34 +/- 0.70 0.970% * 0.1589% (0.85 0.02 0.02) = 0.005% QG2 ILE 9 - HN VAL 84 9.92 +/- 1.64 0.927% * 0.1589% (0.85 0.02 0.02) = 0.004% QD1 ILE 9 - HN VAL 84 10.85 +/- 1.95 0.743% * 0.1476% (0.79 0.02 0.02) = 0.003% QD2 LEU 61 - HN VAL 84 8.50 +/- 2.60 1.369% * 0.0326% (0.17 0.02 0.02) = 0.001% QD2 LEU 37 - HN VAL 84 12.32 +/- 1.36 0.317% * 0.0932% (0.50 0.02 0.02) = 0.001% QD1 LEU 68 - HN VAL 84 14.13 +/- 1.21 0.228% * 0.1065% (0.57 0.02 0.02) = 0.001% HG LEU 71 - HN VAL 84 16.30 +/- 1.70 0.157% * 0.1428% (0.76 0.02 0.02) = 0.001% QD1 LEU 50 - HN VAL 84 14.22 +/- 0.54 0.187% * 0.0458% (0.25 0.02 0.02) = 0.000% Distance limit 3.11 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 = 0.826, support = 0.02, residual support = 0.02: HA ILE 48 - HN VAL 84 8.29 +/- 0.55 81.973% * 37.0925% (0.83 0.02 0.02) = 83.497% kept HA GLU- 19 - HN VAL 84 17.44 +/- 1.75 11.228% * 39.1245% (0.88 0.02 0.02) = 12.063% kept HA ASP- 6 - HN VAL 84 19.58 +/- 1.16 6.799% * 23.7830% (0.53 0.02 0.02) = 4.441% kept Distance limit 4.68 A violated in 20 structures by 3.57 A, eliminated. Peak unassigned. Peak 326 (4.17, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.859, support = 4.61, residual support = 62.5: O HA VAL 84 - HN VAL 84 2.75 +/- 0.06 82.249% * 94.3702% (0.86 10.0 4.61 62.75) = 99.221% kept HA THR 85 - HN VAL 84 5.28 +/- 0.14 11.806% * 5.1148% (0.25 1.0 3.82 29.66) = 0.772% kept HA GLU- 89 - HN VAL 84 9.79 +/- 1.58 2.427% * 0.0929% (0.85 1.0 0.02 0.02) = 0.003% HB THR 14 - HN VAL 84 11.65 +/- 1.22 1.198% * 0.0954% (0.87 1.0 0.02 0.02) = 0.001% HA GLU- 98 - HN VAL 84 15.78 +/- 4.32 0.939% * 0.0961% (0.88 1.0 0.02 0.02) = 0.001% HA LEU 37 - HN VAL 84 12.67 +/- 1.26 0.938% * 0.0929% (0.85 1.0 0.02 0.02) = 0.001% HA1 GLY 72 - HN VAL 84 18.19 +/- 2.86 0.387% * 0.0149% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN VAL 84 59.05 +/-13.01 0.023% * 0.0961% (0.88 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN VAL 84 51.41 +/-11.67 0.034% * 0.0268% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.673, support = 6.19, residual support = 36.0: HA MET 46 - HN VAL 84 2.39 +/- 0.73 90.212% * 97.6213% (0.67 6.20 36.08) = 99.736% kept HA THR 11 - HN VAL 84 8.21 +/- 1.51 9.788% * 2.3787% (0.40 0.26 0.02) = 0.264% kept Distance limit 4.17 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 = 4.71, residual support = 20.9: HB3 ASP- 83 - HN VAL 84 4.43 +/- 0.17 97.297% * 98.7354% (0.33 4.71 20.90) = 99.977% kept HG3 MET 26 - HN VAL 84 16.94 +/- 1.34 1.889% * 1.1135% (0.88 0.02 0.02) = 0.022% HB3 ASP- 55 - HN VAL 84 22.56 +/- 1.73 0.813% * 0.1510% (0.12 0.02 0.02) = 0.001% Distance limit 4.53 A violated in 0 structures by 0.04 A, kept. Peak 329 (0.68, 8.65, 123.02 ppm): 8 chemical-shift based assignments, quality = 0.541, support = 4.12, residual support = 8.99: QG1 VAL 82 - HN VAL 84 3.96 +/- 0.77 49.716% * 83.7823% (0.57 4.36 9.66) = 91.166% kept QG2 THR 10 - HN VAL 84 5.83 +/- 1.25 26.765% * 14.4385% (0.25 1.73 2.12) = 8.458% kept QD1 ILE 48 - HN VAL 84 6.40 +/- 0.95 14.673% * 1.0865% (0.14 0.24 0.02) = 0.349% kept QD1 LEU 31 - HN VAL 84 10.24 +/- 0.91 2.813% * 0.1481% (0.22 0.02 0.02) = 0.009% QD1 LEU 57 - HN VAL 84 10.69 +/- 0.90 2.341% * 0.1322% (0.20 0.02 0.02) = 0.007% QD1 ILE 79 - HN VAL 84 10.99 +/- 1.07 2.208% * 0.1322% (0.20 0.02 0.02) = 0.006% QG2 VAL 73 - HN VAL 84 14.08 +/- 1.22 1.099% * 0.1481% (0.22 0.02 0.02) = 0.004% QG2 VAL 4 - HN VAL 84 19.65 +/- 1.28 0.386% * 0.1322% (0.20 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 330 (2.26, 8.65, 123.02 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 4.74, residual support = 62.2: O HB VAL 84 - HN VAL 84 3.07 +/- 0.52 75.472% * 93.1479% (0.88 10.0 4.71 62.75) = 98.043% kept HG2 MET 46 - HN VAL 84 5.34 +/- 0.88 21.225% * 6.5967% (0.20 1.0 6.35 36.08) = 1.953% kept HB2 GLN 49 - HN VAL 84 10.29 +/- 0.67 2.319% * 0.0925% (0.87 1.0 0.02 0.02) = 0.003% HB3 TYR 22 - HN VAL 84 16.56 +/- 1.08 0.550% * 0.0915% (0.86 1.0 0.02 0.02) = 0.001% HG2 GLU- 19 - HN VAL 84 18.70 +/- 1.70 0.435% * 0.0713% (0.67 1.0 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.778, support = 1.53, residual support = 1.71: QG2 THR 10 - HN VAL 84 5.83 +/- 1.25 28.966% * 54.6603% (0.88 1.73 2.12) = 66.783% kept QG2 THR 41 - HN VAL 84 8.15 +/- 2.27 18.368% * 25.7276% (0.46 1.55 1.46) = 19.933% kept QG1 VAL 43 - HN VAL 84 6.83 +/- 0.85 17.438% * 14.6406% (0.87 0.47 0.02) = 10.769% kept QG2 VAL 43 - HN VAL 84 7.29 +/- 0.65 14.629% * 3.5337% (0.15 0.64 0.02) = 2.180% kept QG2 THR 62 - HN VAL 84 8.60 +/- 2.38 16.165% * 0.3328% (0.46 0.02 0.02) = 0.227% kept QG1 VAL 38 - HN VAL 84 12.25 +/- 1.75 3.393% * 0.5984% (0.83 0.02 0.02) = 0.086% QG2 THR 106 - HN VAL 84 24.38 +/- 7.10 1.039% * 0.5066% (0.71 0.02 0.02) = 0.022% Distance limit 5.20 A violated in 0 structures by 0.13 A, kept. Peak 332 (2.84, 8.65, 123.02 ppm): 2 chemical-shift based assignments, quality = 0.196, support = 4.72, residual support = 20.9: HB2 ASP- 83 - HN VAL 84 4.49 +/- 0.25 69.481% * 99.5786% (0.20 4.73 20.90) = 99.814% kept HB3 ASN 12 - HN VAL 84 6.40 +/- 1.20 30.519% * 0.4214% (0.20 0.02 1.68) = 0.186% kept Distance limit 4.75 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 = 0.829, support = 8.12, residual support = 57.7: HB3 SER 45 - HN VAL 84 3.70 +/- 0.80 73.231% * 88.2805% (0.83 8.20 58.42) = 98.695% kept HB THR 41 - HN VAL 84 11.20 +/- 2.17 7.900% * 10.4522% (0.46 1.75 1.46) = 1.261% kept HA LYS+ 33 - HN VAL 84 10.91 +/- 1.78 4.787% * 0.1901% (0.74 0.02 0.02) = 0.014% QB SER 95 - HN VAL 84 14.16 +/- 3.98 5.152% * 0.1197% (0.46 0.02 0.02) = 0.009% HA VAL 38 - HN VAL 84 14.34 +/- 1.90 3.165% * 0.1739% (0.67 0.02 0.02) = 0.008% HA VAL 39 - HN VAL 84 12.67 +/- 1.78 2.452% * 0.1380% (0.53 0.02 0.02) = 0.005% HA LEU 68 - HN VAL 84 16.78 +/- 1.00 1.096% * 0.2153% (0.83 0.02 0.02) = 0.004% HB3 SER 67 - HN VAL 84 20.50 +/- 1.85 0.633% * 0.1974% (0.76 0.02 0.02) = 0.002% HB3 SER 27 - HN VAL 84 15.53 +/- 1.30 1.276% * 0.0507% (0.20 0.02 0.02) = 0.001% HA1 GLY 108 - HN VAL 84 33.17 +/- 8.62 0.307% * 0.1822% (0.71 0.02 0.02) = 0.001% Distance limit 5.05 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 = 6.15, residual support = 25.6: HN ARG+ 47 - HN VAL 84 3.55 +/- 0.61 100.000% *100.0000% (0.83 6.15 25.58) = 100.000% kept Distance limit 4.84 A violated in 0 structures by 0.01 A, kept. Peak 336 (4.06, 8.65, 123.02 ppm): 5 chemical-shift based assignments, quality = 0.674, support = 7.41, residual support = 58.2: HB2 SER 45 - HN VAL 84 4.13 +/- 0.65 92.797% * 90.6051% (0.67 7.43 58.42) = 99.594% kept HA1 GLY 40 - HN VAL 84 12.82 +/- 1.43 3.821% * 8.7962% (0.81 0.60 0.02) = 0.398% kept HB THR 106 - HN VAL 84 28.14 +/- 8.46 1.271% * 0.3127% (0.86 0.02 0.02) = 0.005% HD2 PRO 23 - HN VAL 84 18.27 +/- 1.36 1.263% * 0.1430% (0.40 0.02 0.02) = 0.002% HA1 GLY 25 - HN VAL 84 21.06 +/- 1.42 0.848% * 0.1430% (0.40 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.02 A, kept. Peak 337 (1.23, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.829, support = 3.4, residual support = 25.7: QG2 THR 85 - HN VAL 84 4.46 +/- 0.52 56.296% * 77.6691% (0.88 3.69 29.66) = 85.532% kept QG2 THR 10 - HN VAL 84 5.83 +/- 1.25 33.316% * 22.1415% (0.53 1.73 2.12) = 14.430% kept HB3 LEU 61 - HN VAL 84 9.97 +/- 2.57 10.389% * 0.1893% (0.40 0.02 0.02) = 0.038% Distance limit 5.17 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 = 0.767, support = 4.12, residual support = 25.7: O HA ASP- 93 - HN GLU- 94 2.34 +/- 0.04 69.707% * 97.1810% (0.77 10.0 4.12 25.76) = 99.823% kept HA MET 96 - HN GLU- 94 6.40 +/- 1.03 5.015% * 2.2236% (0.68 1.0 0.52 0.02) = 0.164% kept HA THR 62 - HN GLU- 94 14.83 +/- 7.19 19.673% * 0.0279% (0.22 1.0 0.02 0.02) = 0.008% HA LYS+ 20 - HN GLU- 94 21.30 +/- 5.68 1.573% * 0.0589% (0.47 1.0 0.02 0.02) = 0.001% HA PHE 91 - HN GLU- 94 8.57 +/- 0.38 1.464% * 0.0502% (0.40 1.0 0.02 0.02) = 0.001% HA SER 45 - HN GLU- 94 14.25 +/- 5.29 0.981% * 0.0545% (0.43 1.0 0.02 0.02) = 0.001% HA THR 41 - HN GLU- 94 18.46 +/- 5.73 0.354% * 0.1005% (0.79 1.0 0.02 0.02) = 0.001% HB THR 11 - HN GLU- 94 16.02 +/- 2.34 0.281% * 0.1081% (0.85 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN GLU- 94 11.81 +/- 0.56 0.565% * 0.0420% (0.33 1.0 0.02 0.02) = 0.000% HA THR 14 - HN GLU- 94 18.62 +/- 3.91 0.286% * 0.0634% (0.50 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN GLU- 94 24.18 +/- 4.95 0.101% * 0.0897% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.738, support = 3.94, residual support = 10.7: O HA GLU- 94 - HN GLU- 94 2.75 +/- 0.24 85.794% * 96.8825% (0.74 10.0 3.95 10.75) = 99.757% kept HA LYS+ 92 - HN GLU- 94 6.18 +/- 0.19 7.856% * 2.5285% (0.25 1.0 1.57 0.02) = 0.238% kept HB THR 85 - HN GLU- 94 14.40 +/- 6.16 2.576% * 0.0704% (0.54 1.0 0.02 0.02) = 0.002% HA GLU- 101 - HN GLU- 94 15.27 +/- 3.29 0.850% * 0.1160% (0.88 1.0 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLU- 94 12.26 +/- 2.17 1.536% * 0.0322% (0.25 1.0 0.02 0.02) = 0.001% HA LEU 71 - HN GLU- 94 20.03 +/- 6.46 0.846% * 0.0520% (0.40 1.0 0.02 0.02) = 0.001% HA MET 26 - HN GLU- 94 22.41 +/- 5.27 0.302% * 0.0969% (0.74 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN GLU- 94 28.39 +/- 5.23 0.118% * 0.1006% (0.77 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN GLU- 94 51.56 +/- 9.99 0.039% * 0.0886% (0.68 1.0 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 94 31.62 +/- 5.40 0.083% * 0.0322% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.99 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 = 5.81, residual support = 12.6: HN SER 95 - HN GLU- 94 2.78 +/- 0.51 93.800% * 98.6606% (0.61 5.81 12.56) = 99.976% kept HN GLU- 98 - HN GLU- 94 9.17 +/- 1.83 4.305% * 0.4288% (0.77 0.02 0.02) = 0.020% HN ALA 13 - HN GLU- 94 15.95 +/- 2.32 0.605% * 0.3198% (0.57 0.02 0.02) = 0.002% HN LEU 50 - HN GLU- 94 17.22 +/- 5.13 1.134% * 0.1233% (0.22 0.02 0.02) = 0.002% HN ARG+ 110 - HN GLU- 94 33.98 +/- 7.68 0.156% * 0.4676% (0.84 0.02 0.02) = 0.001% Distance limit 3.57 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 = 10.8: O QB GLU- 94 - HN GLU- 94 2.71 +/- 0.35 71.602% * 99.3337% (0.68 10.0 3.95 10.75) = 99.980% kept QB GLU- 98 - HN GLU- 94 8.38 +/- 2.50 16.873% * 0.0361% (0.25 1.0 0.02 0.02) = 0.009% HB3 GLN 56 - HN GLU- 94 22.14 +/- 7.03 6.414% * 0.0684% (0.47 1.0 0.02 0.02) = 0.006% HB3 LYS+ 33 - HN GLU- 94 18.41 +/- 5.93 0.631% * 0.1288% (0.88 1.0 0.02 0.02) = 0.001% QB GLU- 89 - HN GLU- 94 11.23 +/- 1.51 1.203% * 0.0633% (0.43 1.0 0.02 0.02) = 0.001% HB VAL 39 - HN GLU- 94 17.75 +/- 5.55 1.283% * 0.0534% (0.36 1.0 0.02 0.02) = 0.001% QB GLU- 101 - HN GLU- 94 14.65 +/- 3.17 0.798% * 0.0841% (0.57 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN GLU- 94 20.78 +/- 6.15 0.499% * 0.1127% (0.77 1.0 0.02 0.02) = 0.001% HB3 GLU- 19 - HN GLU- 94 22.95 +/- 5.96 0.604% * 0.0201% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 94 27.57 +/- 5.27 0.092% * 0.0993% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.491, support = 7.1, residual support = 149.6: O HB2 GLU- 36 - HN GLU- 36 2.67 +/- 0.45 59.179% * 88.5998% (0.51 10.0 7.11 149.59) = 93.527% kept HG3 GLU- 36 - HN GLU- 36 3.46 +/- 0.63 34.404% * 10.5313% (0.18 1.0 6.85 149.59) = 6.463% kept HB2 MET 26 - HN GLU- 36 11.17 +/- 0.98 1.065% * 0.0960% (0.56 1.0 0.02 0.02) = 0.002% HB ILE 48 - HN GLU- 36 9.98 +/- 1.69 1.598% * 0.0626% (0.36 1.0 0.02 0.02) = 0.002% QG GLU- 98 - HN GLU- 36 15.98 +/- 5.81 0.832% * 0.1106% (0.64 1.0 0.02 0.02) = 0.002% HG LEU 68 - HN GLU- 36 12.25 +/- 1.69 0.752% * 0.0960% (0.56 1.0 0.02 0.02) = 0.001% HB2 LEU 68 - HN GLU- 36 13.56 +/- 1.20 0.519% * 0.1047% (0.61 1.0 0.02 0.02) = 0.001% QG GLU- 101 - HN GLU- 36 18.93 +/- 5.79 0.491% * 0.1097% (0.63 1.0 0.02 0.02) = 0.001% HG3 GLU- 19 - HN GLU- 36 14.60 +/- 1.30 0.446% * 0.1047% (0.61 1.0 0.02 0.02) = 0.001% QG GLU- 89 - HN GLU- 36 13.80 +/- 1.84 0.483% * 0.0960% (0.56 1.0 0.02 0.02) = 0.001% HG2 GLU- 3 - HN GLU- 36 18.03 +/- 1.36 0.232% * 0.0886% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.555, support = 0.02, residual support = 0.02: HD2 LYS+ 20 - HN GLU- 36 8.85 +/- 2.01 34.493% * 21.1781% (0.63 0.02 0.02) = 47.100% kept HB2 LEU 61 - HN GLU- 36 12.61 +/- 2.53 16.777% * 20.9441% (0.63 0.02 0.02) = 22.657% kept HB3 LYS+ 66 - HN GLU- 36 16.92 +/- 1.96 6.363% * 20.9441% (0.63 0.02 0.02) = 8.592% kept QD1 LEU 71 - HN GLU- 36 11.58 +/- 1.69 18.028% * 7.2885% (0.22 0.02 0.02) = 8.472% kept QB GLU- 3 - HN GLU- 36 17.46 +/- 1.13 4.747% * 17.1095% (0.51 0.02 0.02) = 5.237% kept QB LYS+ 109 - HN GLU- 36 31.92 +/-10.52 10.375% * 6.5949% (0.20 0.02 0.02) = 4.412% kept QB ARG+ 78 - HN GLU- 36 14.64 +/- 1.50 9.216% * 5.9409% (0.18 0.02 0.02) = 3.530% kept Distance limit 3.71 A violated in 16 structures by 3.93 A, eliminated. Peak unassigned. Peak 350 (1.97, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 7.19, residual support = 143.7: O HB3 GLU- 36 - HN GLU- 36 3.34 +/- 0.45 63.098% * 85.7284% (0.61 10.0 7.36 149.59) = 95.965% kept HB2 LYS+ 33 - HN GLU- 36 5.51 +/- 0.47 16.133% * 14.0229% (0.64 1.0 3.10 3.73) = 4.014% kept HB2 MET 46 - HN GLU- 36 6.95 +/- 1.63 14.749% * 0.0623% (0.44 1.0 0.02 0.02) = 0.016% HG3 PRO 23 - HN GLU- 36 11.49 +/- 1.24 2.031% * 0.0857% (0.61 1.0 0.02 0.02) = 0.003% HB3 MET 26 - HN GLU- 36 10.76 +/- 1.29 2.332% * 0.0226% (0.16 1.0 0.02 0.02) = 0.001% HG2 PRO 17 - HN GLU- 36 16.62 +/- 2.26 0.652% * 0.0623% (0.44 1.0 0.02 0.02) = 0.001% HB2 GLU- 19 - HN GLU- 36 14.04 +/- 1.30 1.005% * 0.0159% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.77 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 = 7.11, residual support = 149.6: O HA GLU- 36 - HN GLU- 36 2.72 +/- 0.13 92.029% * 99.4716% (0.44 10.0 7.11 149.59) = 99.993% kept HD3 PRO 23 - HN GLU- 36 10.10 +/- 1.09 2.003% * 0.1107% (0.49 1.0 0.02 0.02) = 0.002% QA GLY 86 - HN GLU- 36 13.11 +/- 1.38 0.955% * 0.1419% (0.63 1.0 0.02 0.02) = 0.001% HA LEU 28 - HN GLU- 36 9.55 +/- 0.82 2.407% * 0.0322% (0.14 1.0 0.02 0.02) = 0.001% QA GLY 87 - HN GLU- 36 14.24 +/- 1.78 0.791% * 0.0937% (0.41 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HN GLU- 36 10.97 +/- 0.72 1.481% * 0.0447% (0.20 1.0 0.02 0.02) = 0.001% HA2 GLY 76 - HN GLU- 36 18.14 +/- 1.35 0.334% * 0.1052% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 3.46 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 = 7.73, residual support = 149.6: HG2 GLU- 36 - HN GLU- 36 2.42 +/- 0.58 97.911% * 99.6136% (0.64 7.73 149.59) = 99.997% kept QB ASN 88 - HN GLU- 36 14.01 +/- 2.31 1.001% * 0.1356% (0.34 0.02 0.02) = 0.001% HB2 TYR 5 - HN GLU- 36 14.91 +/- 1.36 0.575% * 0.1254% (0.31 0.02 0.02) = 0.001% HB2 ASP- 6 - HN GLU- 36 15.86 +/- 1.11 0.512% * 0.1254% (0.31 0.02 0.02) = 0.001% Distance limit 3.69 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 = 8.02, residual support = 84.5: O HA LEU 35 - HN GLU- 36 3.47 +/- 0.12 84.118% * 99.6483% (0.64 10.0 8.02 84.50) = 99.991% kept HA LYS+ 109 - HN GLU- 36 36.21 +/-11.44 6.663% * 0.0525% (0.34 1.0 0.02 0.02) = 0.004% HB THR 62 - HN GLU- 36 15.01 +/- 2.79 1.611% * 0.0979% (0.63 1.0 0.02 0.02) = 0.002% HB2 SER 27 - HN GLU- 36 12.37 +/- 0.53 1.908% * 0.0278% (0.18 1.0 0.02 0.02) = 0.001% HA LEU 71 - HN GLU- 36 16.94 +/- 1.88 0.860% * 0.0565% (0.36 1.0 0.02 0.02) = 0.001% HA GLU- 94 - HN GLU- 36 18.24 +/- 5.50 2.134% * 0.0222% (0.14 1.0 0.02 0.02) = 0.001% HA MET 26 - HN GLU- 36 12.37 +/- 1.38 2.108% * 0.0222% (0.14 1.0 0.02 0.02) = 0.001% HA THR 111 - HN GLU- 36 41.96 +/-11.59 0.598% * 0.0725% (0.46 1.0 0.02 0.02) = 0.001% Distance limit 4.29 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 = 0.546, support = 4.23, residual support = 38.1: QG2 VAL 43 - HN GLU- 36 2.95 +/- 1.09 42.317% * 36.6822% (0.57 4.60 36.30) = 68.070% kept QG2 THR 41 - HN GLU- 36 5.99 +/- 1.13 11.221% * 38.1321% (0.62 4.44 54.66) = 18.763% kept QG1 VAL 43 - HN GLU- 36 3.37 +/- 0.94 32.162% * 5.4279% (0.20 1.98 36.30) = 7.655% kept QG2 THR 10 - HN GLU- 36 8.26 +/- 1.84 5.358% * 14.2265% (0.63 1.62 0.02) = 3.343% kept QG1 VAL 38 - HN GLU- 36 5.72 +/- 0.50 8.942% * 5.5313% (0.14 2.79 15.07) = 2.169% kept Distance limit 4.42 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 = 0.628, support = 10.7, residual support = 82.7: T HN LEU 35 - HN GLU- 36 2.42 +/- 0.27 89.050% * 77.9961% (0.64 10.00 10.89 84.50) = 97.717% kept T HN ASP- 44 - HN GLU- 36 6.17 +/- 1.06 7.458% * 21.7341% (0.18 10.00 3.54 5.10) = 2.280% kept HN ASP- 30 - HN GLU- 36 9.08 +/- 0.40 1.756% * 0.0474% (0.39 1.00 0.02 0.02) = 0.001% HN LYS+ 92 - HN GLU- 36 17.72 +/- 4.34 0.901% * 0.0474% (0.39 1.00 0.02 0.02) = 0.001% HN PHE 91 - HN GLU- 36 17.28 +/- 2.86 0.529% * 0.0766% (0.63 1.00 0.02 0.02) = 0.001% HN VAL 114 - HN GLU- 36 48.85 +/-13.32 0.189% * 0.0766% (0.63 1.00 0.02 0.02) = 0.000% HN ASP- 54 - HN GLU- 36 23.01 +/- 1.41 0.118% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.65 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 = 4.51, residual support = 11.7: HA LYS+ 34 - HN GLU- 36 4.00 +/- 0.55 96.653% * 99.0274% (0.64 4.51 11.70) = 99.994% kept HA1 GLY 72 - HN GLU- 36 17.54 +/- 2.74 2.251% * 0.1647% (0.24 0.02 0.02) = 0.004% HA THR 106 - HN GLU- 36 29.35 +/- 8.57 0.806% * 0.1647% (0.24 0.02 0.02) = 0.001% HA LYS+ 119 - HN GLU- 36 63.72 +/-14.87 0.066% * 0.3807% (0.56 0.02 0.02) = 0.000% HA ARG+ 115 - HN GLU- 36 52.71 +/-13.70 0.161% * 0.0977% (0.14 0.02 0.02) = 0.000% HA LYS+ 120 - HN GLU- 36 66.53 +/-15.61 0.062% * 0.1647% (0.24 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.02 A, kept. Peak 358 (1.34, 7.78, 122.88 ppm): 12 chemical-shift based assignments, quality = 0.509, support = 7.92, residual support = 83.5: HB3 LEU 35 - HN GLU- 36 3.64 +/- 0.63 59.149% * 90.7157% (0.51 8.00 84.50) = 98.861% kept QG2 THR 10 - HN GLU- 36 8.26 +/- 1.84 8.037% * 6.7075% (0.19 1.62 0.02) = 0.993% kept HB2 LYS+ 20 - HN GLU- 36 8.59 +/- 1.51 7.907% * 0.2834% (0.64 0.02 0.02) = 0.041% HG3 ARG+ 47 - HN GLU- 36 11.78 +/- 1.97 2.412% * 0.9098% (0.53 0.08 0.02) = 0.040% QG LYS+ 109 - HN GLU- 36 32.38 +/-10.61 4.759% * 0.2367% (0.53 0.02 0.02) = 0.021% HG2 LYS+ 20 - HN GLU- 36 7.72 +/- 1.18 9.108% * 0.1064% (0.24 0.02 0.02) = 0.018% HB3 LEU 28 - HN GLU- 36 11.56 +/- 1.18 2.693% * 0.2834% (0.64 0.02 0.02) = 0.014% HB3 LEU 7 - HN GLU- 36 13.03 +/- 1.14 1.569% * 0.1719% (0.39 0.02 0.02) = 0.005% HG LEU 28 - HN GLU- 36 10.82 +/- 1.13 3.155% * 0.0561% (0.13 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN GLU- 36 17.58 +/- 1.56 0.654% * 0.1752% (0.40 0.02 0.02) = 0.002% HG3 LYS+ 58 - HN GLU- 36 18.60 +/- 1.64 0.511% * 0.1271% (0.29 0.02 0.02) = 0.001% QG LYS+ 120 - HN GLU- 36 60.97 +/-13.93 0.045% * 0.2269% (0.51 0.02 0.02) = 0.000% Distance limit 4.61 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 = 0.591, support = 7.44, residual support = 26.1: HN VAL 38 - HN GLU- 36 3.83 +/- 0.20 58.965% * 50.7431% (0.57 7.81 15.07) = 71.561% kept HN THR 41 - HN GLU- 36 5.49 +/- 0.88 24.591% * 47.7099% (0.64 6.60 54.66) = 28.060% kept HD22 ASN 12 - HN GLU- 36 11.82 +/- 3.59 10.977% * 1.4106% (0.26 0.47 0.87) = 0.370% kept HN THR 14 - HN GLU- 36 11.91 +/- 3.11 3.060% * 0.0820% (0.36 0.02 0.02) = 0.006% QE PHE 16 - HN GLU- 36 12.34 +/- 2.46 2.407% * 0.0544% (0.24 0.02 0.02) = 0.003% Distance limit 4.89 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 = 0.551, support = 0.02, residual support = 0.02: HN PHE 16 - HN GLU- 36 14.63 +/- 2.80 31.860% * 44.3478% (0.64 0.02 0.02) = 47.180% kept HD21 ASN 88 - HN GLU- 36 14.27 +/- 2.39 32.874% * 38.5542% (0.56 0.02 0.02) = 42.322% kept HN TYR 77 - HN GLU- 36 16.88 +/- 1.16 20.175% * 11.0828% (0.16 0.02 0.02) = 7.466% kept HN ASP- 75 - HN GLU- 36 18.72 +/- 1.05 15.091% * 6.0152% (0.09 0.02 0.02) = 3.031% kept Distance limit 4.47 A violated in 20 structures by 7.42 A, eliminated. Peak unassigned. Peak 361 (0.73, 7.78, 122.88 ppm): 8 chemical-shift based assignments, quality = 0.458, support = 7.81, residual support = 82.0: QD2 LEU 35 - HN GLU- 36 4.40 +/- 0.76 52.862% * 89.5306% (0.46 8.00 84.50) = 97.095% kept QG2 THR 10 - HN GLU- 36 8.26 +/- 1.84 14.204% * 9.6677% (0.25 1.62 0.02) = 2.817% kept QG2 ILE 48 - HN GLU- 36 8.72 +/- 1.22 8.282% * 0.1994% (0.41 0.02 0.02) = 0.034% QD1 ILE 79 - HN GLU- 36 9.45 +/- 1.15 6.448% * 0.1382% (0.29 0.02 0.02) = 0.018% QD1 LEU 61 - HN GLU- 36 11.21 +/- 2.58 9.731% * 0.0610% (0.13 0.02 0.02) = 0.012% QG2 VAL 73 - HN GLU- 36 11.24 +/- 1.28 4.157% * 0.1267% (0.26 0.02 0.02) = 0.011% QG2 VAL 4 - HN GLU- 36 13.16 +/- 1.43 2.786% * 0.1382% (0.29 0.02 0.02) = 0.008% QD1 LEU 57 - HN GLU- 36 14.81 +/- 1.21 1.531% * 0.1382% (0.29 0.02 0.02) = 0.004% Distance limit 5.17 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 = 0.633, support = 2.8, residual support = 11.6: HG3 LYS+ 34 - HN GLU- 36 5.68 +/- 0.82 45.241% * 94.4840% (0.63 2.82 11.70) = 99.358% kept HG2 ARG+ 47 - HN GLU- 36 11.32 +/- 1.66 8.352% * 2.2548% (0.56 0.08 0.02) = 0.438% kept HD3 LYS+ 20 - HN GLU- 36 8.23 +/- 1.92 24.402% * 0.1184% (0.11 0.02 0.02) = 0.067% QD LYS+ 58 - HN GLU- 36 17.38 +/- 1.84 1.868% * 0.6066% (0.57 0.02 0.02) = 0.026% QD LYS+ 69 - HN GLU- 36 17.36 +/- 1.49 1.845% * 0.4911% (0.46 0.02 0.02) = 0.021% HB3 GLN 49 - HN GLU- 36 13.67 +/- 1.62 4.223% * 0.2087% (0.20 0.02 0.02) = 0.020% HG LEU 61 - HN GLU- 36 13.09 +/- 2.81 6.668% * 0.1184% (0.11 0.02 0.02) = 0.018% HB2 LEU 57 - HN GLU- 36 18.63 +/- 1.49 1.483% * 0.4911% (0.46 0.02 0.02) = 0.017% HB3 LYS+ 58 - HN GLU- 36 17.58 +/- 1.56 1.747% * 0.3284% (0.31 0.02 0.02) = 0.013% QD LYS+ 66 - HN GLU- 36 15.81 +/- 1.42 2.334% * 0.1880% (0.18 0.02 0.02) = 0.010% HB3 LYS+ 69 - HN GLU- 36 18.29 +/- 1.22 1.469% * 0.1686% (0.16 0.02 0.02) = 0.006% QB ARG+ 115 - HN GLU- 36 46.96 +/-12.12 0.369% * 0.5416% (0.51 0.02 0.02) = 0.005% Distance limit 5.45 A violated in 1 structures by 0.45 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 = 0.399, support = 6.85, residual support = 127.5: O HB3 MET 26 - HN MET 26 2.97 +/- 0.50 45.854% * 71.6670% (0.38 10.0 6.87 168.33) = 71.092% kept HG3 PRO 23 - HN MET 26 2.93 +/- 0.49 47.997% * 27.8348% (0.44 1.0 6.80 26.95) = 28.902% kept HB2 LYS+ 33 - HN MET 26 11.19 +/- 1.28 1.499% * 0.1098% (0.59 1.0 0.02 0.02) = 0.004% HB3 LYS+ 34 - HN MET 26 8.65 +/- 0.92 2.926% * 0.0171% (0.09 1.0 0.02 0.02) = 0.001% HB3 GLU- 36 - HN MET 26 15.73 +/- 1.16 0.350% * 0.0819% (0.44 1.0 0.02 0.02) = 0.001% HB2 GLU- 19 - HN MET 26 15.55 +/- 0.98 0.362% * 0.0568% (0.30 1.0 0.02 0.02) = 0.000% HG2 PRO 17 - HN MET 26 20.87 +/- 1.49 0.140% * 0.1222% (0.65 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN MET 26 16.14 +/- 1.40 0.349% * 0.0432% (0.23 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN MET 26 15.28 +/- 1.61 0.374% * 0.0282% (0.15 1.0 0.02 0.02) = 0.000% QG MET 102 - HN MET 26 24.48 +/- 7.12 0.148% * 0.0391% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.02 A, kept. Peak 365 (2.20, 7.42, 122.90 ppm): 12 chemical-shift based assignments, quality = 0.534, support = 6.67, residual support = 152.6: O HB2 MET 26 - HN MET 26 2.32 +/- 0.43 53.071% * 62.5405% (0.54 10.0 7.03 168.33) = 87.539% kept HB2 LEU 68 - HN MET 26 4.30 +/- 1.43 22.222% * 10.7504% (0.47 1.0 4.01 46.84) = 6.301% kept HG LEU 68 - HN MET 26 5.13 +/- 0.91 9.791% * 15.3091% (0.54 1.0 4.90 46.84) = 3.953% kept HG2 PRO 23 - HN MET 26 4.44 +/- 0.40 8.347% * 8.0969% (0.36 1.0 3.94 26.95) = 1.783% kept HG2 GLU- 3 - HN MET 26 7.01 +/- 1.06 5.366% * 2.9948% (0.59 1.0 0.88 0.02) = 0.424% kept HG3 GLU- 36 - HN MET 26 15.32 +/- 1.59 0.216% * 0.0721% (0.63 1.0 0.02 0.02) = 0.000% HG3 GLU- 19 - HN MET 26 16.57 +/- 0.94 0.183% * 0.0536% (0.47 1.0 0.02 0.02) = 0.000% QG GLU- 98 - HN MET 26 20.81 +/- 5.18 0.157% * 0.0380% (0.33 1.0 0.02 0.02) = 0.000% HG2 GLN 49 - HN MET 26 15.98 +/- 1.70 0.243% * 0.0241% (0.21 1.0 0.02 0.02) = 0.000% QG GLU- 89 - HN MET 26 20.64 +/- 1.35 0.091% * 0.0625% (0.54 1.0 0.02 0.02) = 0.000% HB2 GLU- 36 - HN MET 26 14.84 +/- 1.22 0.246% * 0.0137% (0.12 1.0 0.02 0.02) = 0.000% QG GLU- 101 - HN MET 26 23.96 +/- 5.77 0.066% * 0.0442% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.25 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 = 7.25, residual support = 168.1: O HA MET 26 - HN MET 26 2.70 +/- 0.05 93.200% * 96.1190% (0.67 10.0 7.26 168.33) = 99.870% kept HA GLU- 3 - HN MET 26 8.47 +/- 0.67 3.243% * 3.5280% (0.41 1.0 1.20 0.02) = 0.128% kept HA LEU 71 - HN MET 26 10.19 +/- 0.60 1.800% * 0.0704% (0.49 1.0 0.02 0.02) = 0.001% HA GLU- 94 - HN MET 26 23.06 +/- 5.79 0.302% * 0.0961% (0.67 1.0 0.02 0.02) = 0.000% HA LEU 35 - HN MET 26 12.73 +/- 0.98 0.944% * 0.0192% (0.13 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN MET 26 25.97 +/- 6.52 0.175% * 0.0870% (0.61 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN MET 26 58.58 +/-16.33 0.157% * 0.0472% (0.33 1.0 0.02 0.02) = 0.000% HB THR 85 - HN MET 26 21.81 +/- 0.97 0.180% * 0.0331% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.551, support = 5.03, residual support = 38.7: O HA2 GLY 25 - HN MET 26 3.23 +/- 0.18 64.885% * 85.8343% (0.57 10.0 5.05 39.06) = 91.872% kept HA ALA 24 - HN MET 26 4.03 +/- 0.23 34.903% * 14.1157% (0.38 1.0 4.85 34.03) = 8.127% kept HD3 PRO 17 - HN MET 26 21.90 +/- 1.00 0.212% * 0.0500% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.85 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 = 5.54, residual support = 39.1: O HA1 GLY 25 - HN MET 26 3.42 +/- 0.16 98.181% * 99.7052% (0.67 10.0 5.54 39.06) = 99.999% kept HB2 SER 45 - HN MET 26 20.15 +/- 0.92 0.495% * 0.0929% (0.63 1.0 0.02 0.02) = 0.000% HB THR 106 - HN MET 26 33.08 +/-10.19 0.364% * 0.0651% (0.44 1.0 0.02 0.02) = 0.000% HA THR 106 - HN MET 26 33.37 +/- 9.77 0.308% * 0.0529% (0.36 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HN MET 26 20.66 +/- 1.36 0.472% * 0.0310% (0.21 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 26 69.54 +/-17.69 0.180% * 0.0529% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.622, support = 6.76, residual support = 167.4: HG2 MET 26 - HN MET 26 3.93 +/- 0.64 63.270% * 96.5600% (0.63 6.79 168.33) = 99.439% kept HB2 ASP- 30 - HN MET 26 6.25 +/- 0.69 17.762% * 1.7816% (0.10 0.75 0.02) = 0.515% kept HE3 LYS+ 58 - HN MET 26 14.77 +/- 3.96 4.089% * 0.2842% (0.63 0.02 0.02) = 0.019% HE2 LYS+ 33 - HN MET 26 12.60 +/- 1.18 2.163% * 0.2842% (0.63 0.02 0.02) = 0.010% HB2 ASP- 70 - HN MET 26 8.44 +/- 0.70 7.610% * 0.0475% (0.10 0.02 0.02) = 0.006% HB2 PHE 51 - HN MET 26 16.57 +/- 1.45 1.022% * 0.3079% (0.68 0.02 0.02) = 0.005% HB2 ASP- 63 - HN MET 26 11.69 +/- 1.35 2.663% * 0.0475% (0.10 0.02 0.02) = 0.002% HB2 ASP- 55 - HN MET 26 22.47 +/- 2.03 0.400% * 0.2572% (0.57 0.02 0.02) = 0.002% HB3 TYR 107 - HN MET 26 35.77 +/-10.46 0.234% * 0.3072% (0.68 0.02 0.02) = 0.001% HB3 PHE 91 - HN MET 26 23.33 +/- 3.05 0.459% * 0.0539% (0.12 0.02 0.02) = 0.000% HB3 PHE 16 - HN MET 26 23.80 +/- 1.00 0.331% * 0.0686% (0.15 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.02 A, kept. Peak 370 (0.86, 7.42, 122.90 ppm): 13 chemical-shift based assignments, quality = 0.64, support = 7.34, residual support = 46.8: QD1 LEU 68 - HN MET 26 3.26 +/- 0.63 68.691% * 97.9842% (0.64 7.35 46.84) = 99.921% kept QD1 LEU 7 - HN MET 26 7.17 +/- 0.77 8.977% * 0.2154% (0.52 0.02 0.02) = 0.029% QD1 LEU 50 - HN MET 26 9.81 +/- 1.85 4.261% * 0.2667% (0.64 0.02 0.02) = 0.017% QD1 ILE 9 - HN MET 26 12.25 +/- 1.61 1.759% * 0.2047% (0.49 0.02 0.02) = 0.005% HG LEU 71 - HN MET 26 8.00 +/- 0.78 6.182% * 0.0558% (0.13 0.02 0.02) = 0.005% QD2 LEU 37 - HN MET 26 13.76 +/- 1.52 1.236% * 0.2763% (0.66 0.02 0.02) = 0.005% QG2 ILE 79 - HN MET 26 9.52 +/- 0.90 3.527% * 0.0870% (0.21 0.02 0.02) = 0.005% QG2 ILE 9 - HN MET 26 12.73 +/- 2.04 1.737% * 0.1710% (0.41 0.02 0.02) = 0.004% QG2 THR 10 - HN MET 26 14.31 +/- 1.40 1.135% * 0.2137% (0.51 0.02 0.02) = 0.004% QG2 VAL 39 - HN MET 26 15.99 +/- 1.86 0.809% * 0.1596% (0.38 0.02 0.02) = 0.002% QG1 VAL 84 - HN MET 26 16.20 +/- 1.16 0.679% * 0.1824% (0.44 0.02 0.02) = 0.002% QG2 VAL 84 - HN MET 26 15.08 +/- 1.05 0.855% * 0.0962% (0.23 0.02 0.02) = 0.001% QG1 VAL 114 - HN MET 26 44.18 +/-12.35 0.151% * 0.0870% (0.21 0.02 0.02) = 0.000% Distance limit 4.40 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 22.07 +/- 2.07 100.000% *100.0000% (0.38 0.02 0.02) = 100.000% kept Distance limit 4.28 A violated in 20 structures by 17.79 A, eliminated. Peak unassigned. Peak 372 (8.13, 7.42, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.671, support = 7.53, residual support = 39.1: T HN GLY 25 - HN MET 26 1.91 +/- 0.30 98.408% * 99.6900% (0.67 10.00 7.53 39.06) = 99.999% kept HN THR 2 - HN MET 26 9.68 +/- 0.96 1.039% * 0.0343% (0.23 1.00 0.02 0.02) = 0.000% HN GLU- 8 - HN MET 26 13.76 +/- 0.87 0.325% * 0.0769% (0.52 1.00 0.02 0.02) = 0.000% HN TYR 100 - HN MET 26 25.42 +/- 6.03 0.069% * 0.0872% (0.59 1.00 0.02 0.02) = 0.000% HN ALA 116 - HN MET 26 57.64 +/-16.23 0.041% * 0.0310% (0.21 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN MET 26 65.54 +/-17.13 0.024% * 0.0451% (0.30 1.00 0.02 0.02) = 0.000% HN THR 106 - HN MET 26 32.28 +/- 9.72 0.068% * 0.0155% (0.10 1.00 0.02 0.02) = 0.000% HN SER 113 - HN MET 26 49.61 +/-14.23 0.026% * 0.0199% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.633, support = 7.19, residual support = 28.1: QB ALA 24 - HN MET 26 4.75 +/- 0.33 40.755% * 71.7720% (0.63 8.15 34.03) = 81.779% kept QG1 VAL 4 - HN MET 26 5.97 +/- 0.81 23.478% * 27.5170% (0.67 2.91 1.32) = 18.062% kept QD1 LEU 35 - HN MET 26 8.95 +/- 1.35 7.768% * 0.5795% (0.10 0.39 0.02) = 0.126% kept QD1 LEU 31 - HN MET 26 6.31 +/- 1.11 20.638% * 0.0377% (0.13 0.02 4.11) = 0.022% QD1 ILE 48 - HN MET 26 9.94 +/- 1.36 5.650% * 0.0589% (0.21 0.02 0.02) = 0.009% QG2 THR 10 - HN MET 26 14.31 +/- 1.40 1.712% * 0.0349% (0.12 0.02 0.02) = 0.002% Distance limit 4.54 A violated in 0 structures by 0.06 A, kept. Peak 374 (3.90, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.362, support = 6.43, residual support = 40.2: HD3 PRO 23 - HN MET 26 4.04 +/- 0.57 47.503% * 28.8062% (0.33 6.74 26.95) = 60.880% kept HB3 SER 27 - HN MET 26 7.07 +/- 0.32 9.762% * 50.2965% (0.63 6.21 88.18) = 21.845% kept HB3 SER 67 - HN MET 26 5.81 +/- 0.74 19.737% * 9.9324% (0.12 6.46 6.30) = 8.722% kept HA LEU 68 - HN MET 26 5.69 +/- 0.58 18.291% * 10.4851% (0.17 4.79 46.84) = 8.532% kept HA LYS+ 33 - HN MET 26 12.58 +/- 0.73 1.677% * 0.1342% (0.52 0.02 0.02) = 0.010% HA VAL 38 - HN MET 26 16.82 +/- 1.06 0.757% * 0.1466% (0.57 0.02 0.02) = 0.005% HA2 GLY 76 - HN MET 26 14.56 +/- 0.78 1.048% * 0.0924% (0.36 0.02 0.02) = 0.004% HB3 SER 45 - HN MET 26 20.59 +/- 1.04 0.366% * 0.0438% (0.17 0.02 0.02) = 0.001% HA1 GLY 108 - HN MET 26 37.91 +/-11.75 0.564% * 0.0238% (0.09 0.02 0.02) = 0.001% QA GLY 86 - HN MET 26 22.25 +/- 0.95 0.296% * 0.0391% (0.15 0.02 0.02) = 0.001% Distance limit 4.64 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 = 0.402, support = 6.38, residual support = 45.4: T HN LEU 68 - HN MET 26 3.52 +/- 0.56 70.795% * 92.0683% (0.41 10.00 6.42 46.84) = 96.882% kept HN LYS+ 69 - HN MET 26 5.13 +/- 0.52 27.393% * 7.6524% (0.13 1.00 5.09 0.16) = 3.116% kept HN GLU- 60 - HN MET 26 15.29 +/- 1.98 0.960% * 0.0982% (0.44 1.00 0.02 0.02) = 0.001% HN ASN 12 - HN MET 26 20.16 +/- 1.56 0.395% * 0.0624% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 89 - HN MET 26 25.62 +/- 1.35 0.196% * 0.0982% (0.44 1.00 0.02 0.02) = 0.000% HN ASP- 15 - HN MET 26 23.43 +/- 1.45 0.261% * 0.0205% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 4.67 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 = 6.77, residual support = 88.2: T HN SER 27 - HN MET 26 4.36 +/- 0.45 100.000% *100.0000% (0.68 10.00 6.77 88.18) = 100.000% kept Distance limit 4.68 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 = 0.453, support = 0.02, residual support = 0.117: HB2 LYS+ 69 - HN MET 26 6.69 +/- 0.97 41.314% * 8.2968% (0.36 0.02 0.16) = 36.355% kept QB LYS+ 32 - HN MET 26 10.49 +/- 0.73 11.853% * 15.7348% (0.68 0.02 0.18) = 19.781% kept HB2 LEU 50 - HN MET 26 11.56 +/- 2.22 11.315% * 8.9281% (0.38 0.02 0.02) = 10.714% kept HG2 LYS+ 32 - HN MET 26 10.14 +/- 0.94 13.141% * 7.0701% (0.30 0.02 0.18) = 9.854% kept HB2 LYS+ 58 - HN MET 26 13.86 +/- 3.23 7.024% * 13.1720% (0.57 0.02 0.02) = 9.813% kept QB GLU- 60 - HN MET 26 13.50 +/- 1.66 6.344% * 8.9281% (0.38 0.02 0.02) = 6.007% kept HB VAL 82 - HN MET 26 19.63 +/- 1.43 1.794% * 15.7348% (0.68 0.02 0.02) = 2.994% kept HG3 PRO 17 - HN MET 26 20.88 +/- 1.54 1.522% * 15.7698% (0.68 0.02 0.02) = 2.546% kept QB GLU- 98 - HN MET 26 20.40 +/- 4.83 2.932% * 3.9322% (0.17 0.02 0.02) = 1.223% kept HB VAL 39 - HN MET 26 17.58 +/- 1.87 2.761% * 2.4332% (0.10 0.02 0.02) = 0.712% kept Distance limit 4.45 A violated in 15 structures by 1.93 A, eliminated. Peak unassigned. Peak 378 (4.36, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.62, support = 4.77, residual support = 5.48: HB2 SER 67 - HN MET 26 4.68 +/- 0.77 37.979% * 72.4556% (0.63 5.41 6.30) = 83.953% kept HA VAL 4 - HN MET 26 5.62 +/- 0.24 23.102% * 20.6204% (0.64 1.50 1.32) = 14.533% kept HA LYS+ 69 - HN MET 26 7.41 +/- 0.63 9.818% * 2.2899% (0.13 0.80 0.16) = 0.686% kept HA ASP- 30 - HN MET 26 9.02 +/- 0.80 6.008% * 2.7118% (0.17 0.75 0.02) = 0.497% kept HA LYS+ 66 - HN MET 26 8.48 +/- 0.48 6.872% * 1.2474% (0.17 0.34 0.02) = 0.262% kept HA ALA 65 - HN MET 26 9.21 +/- 1.17 6.952% * 0.1992% (0.47 0.02 0.02) = 0.042% HA ASN 29 - HN MET 26 10.81 +/- 0.66 3.232% * 0.0895% (0.21 0.02 0.02) = 0.009% HA LYS+ 58 - HN MET 26 15.89 +/- 3.09 1.443% * 0.1876% (0.44 0.02 0.02) = 0.008% HA ASP- 70 - HN MET 26 9.87 +/- 0.56 4.098% * 0.0574% (0.13 0.02 0.02) = 0.007% HA ARG+ 110 - HN MET 26 42.35 +/-13.07 0.496% * 0.1412% (0.33 0.02 0.02) = 0.002% Distance limit 4.68 A violated in 0 structures by 0.05 A, kept. Peak 379 (7.99, 7.42, 122.90 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 5.71, residual support = 34.0: T HN ALA 24 - HN MET 26 4.23 +/- 0.29 89.215% * 98.2829% (0.57 10.00 5.72 34.03) = 99.836% kept HN ALA 65 - HN MET 26 9.49 +/- 1.06 8.929% * 1.5974% (0.68 1.00 0.27 0.02) = 0.162% kept HN LYS+ 109 - HN MET 26 39.03 +/-12.19 0.947% * 0.0714% (0.41 1.00 0.02 0.02) = 0.001% HD21 ASN 12 - HN MET 26 20.45 +/- 2.15 0.909% * 0.0484% (0.28 1.00 0.02 0.02) = 0.001% Distance limit 4.61 A violated in 0 structures by 0.01 A, kept. Peak 380 (4.68, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.504, support = 4.3, residual support = 61.7: HA SER 27 - HN MET 26 5.48 +/- 0.09 34.515% * 77.3159% (0.66 4.15 88.18) = 67.638% kept HA SER 67 - HN MET 26 4.58 +/- 0.62 58.415% * 21.8378% (0.17 4.61 6.30) = 32.333% kept HA ASP- 63 - HN MET 26 13.56 +/- 0.99 2.364% * 0.1702% (0.30 0.02 0.02) = 0.010% HA MET 18 - HN MET 26 18.23 +/- 0.57 0.933% * 0.3664% (0.65 0.02 0.02) = 0.009% HA LEU 61 - HN MET 26 13.47 +/- 2.23 3.431% * 0.0947% (0.17 0.02 0.02) = 0.008% HA ASN 88 - HN MET 26 25.63 +/- 1.58 0.342% * 0.2150% (0.38 0.02 0.02) = 0.002% Distance limit 5.24 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 = 0.705, support = 0.02, residual support = 0.02: HA GLN 49 - HN LEU 28 10.70 +/- 1.03 76.242% * 36.9429% (0.71 0.02 0.02) = 88.444% kept HA GLN 49 - HN ASP- 112 45.60 +/-12.36 5.056% * 48.1258% (0.93 0.02 0.02) = 7.640% kept HA ASN 12 - HN LEU 28 18.16 +/- 1.39 16.944% * 6.4842% (0.12 0.02 0.02) = 3.450% kept HA ASN 12 - HN ASP- 112 43.54 +/- 9.13 1.758% * 8.4471% (0.16 0.02 0.02) = 0.466% kept Distance limit 3.90 A violated in 20 structures by 6.70 A, eliminated. Peak unassigned. Peak 383 (2.63, 8.33, 122.43 ppm): 16 chemical-shift based assignments, quality = 0.31, support = 1.34, residual support = 8.46: O QB ASP- 112 - HN ASP- 112 2.90 +/- 0.28 73.946% * 67.7432% (0.32 10.0 1.00 0.93) = 92.809% kept QB ASN 29 - HN LEU 28 5.10 +/- 0.21 14.489% * 25.3884% (0.20 1.0 5.99 111.42) = 6.815% kept HB3 ASP- 70 - HN LEU 28 7.77 +/- 0.73 4.441% * 4.1569% (0.71 1.0 0.28 0.02) = 0.342% kept HE3 LYS+ 32 - HN LEU 28 8.75 +/- 1.23 3.809% * 0.3049% (0.71 1.0 0.02 7.52) = 0.022% QB MET 102 - HN LEU 28 21.61 +/- 5.60 0.555% * 0.3042% (0.71 1.0 0.02 0.02) = 0.003% HE3 LYS+ 32 - HN ASP- 112 43.00 +/-11.99 0.336% * 0.3972% (0.93 1.0 0.02 0.02) = 0.002% QB ASP- 105 - HN LEU 28 26.35 +/- 6.69 0.576% * 0.1604% (0.38 1.0 0.02 0.02) = 0.002% QB ASP- 105 - HN ASP- 112 18.87 +/- 1.86 0.339% * 0.2090% (0.49 1.0 0.02 0.02) = 0.001% QB MET 102 - HN ASP- 112 25.99 +/- 3.53 0.144% * 0.3963% (0.93 1.0 0.02 0.02) = 0.001% QE LYS+ 99 - HN LEU 28 20.08 +/- 5.39 0.456% * 0.0760% (0.18 1.0 0.02 0.02) = 0.001% HB3 ASP- 70 - HN ASP- 112 47.78 +/-14.30 0.084% * 0.3937% (0.92 1.0 0.02 0.02) = 0.001% HB3 ASP- 6 - HN LEU 28 16.99 +/- 1.07 0.398% * 0.0679% (0.16 1.0 0.02 0.02) = 0.001% QB ASN 29 - HN ASP- 112 39.19 +/-10.60 0.173% * 0.1104% (0.26 1.0 0.02 0.02) = 0.000% QB ASP- 112 - HN LEU 28 41.24 +/-11.02 0.113% * 0.1040% (0.24 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - HN ASP- 112 31.28 +/- 4.73 0.082% * 0.0990% (0.23 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 112 48.85 +/-14.55 0.058% * 0.0884% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.07 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 = 5.03: O HA LYS+ 92 - HN ASP- 93 2.30 +/- 0.10 86.196% * 95.6264% (0.38 10.0 2.31 4.96) = 99.679% kept HA GLU- 94 - HN ASP- 93 5.36 +/- 0.38 7.175% * 3.5944% (0.20 1.0 1.45 25.76) = 0.312% kept HB THR 85 - HN ASP- 93 13.27 +/- 5.44 4.789% * 0.1291% (0.51 1.0 0.02 0.02) = 0.007% HA LYS+ 99 - HN ASP- 93 12.48 +/- 3.12 0.878% * 0.0956% (0.38 1.0 0.02 0.02) = 0.001% HA GLU- 101 - HN ASP- 93 15.38 +/- 4.04 0.576% * 0.0956% (0.38 1.0 0.02 0.02) = 0.001% HA MET 26 - HN ASP- 93 23.75 +/- 4.77 0.140% * 0.0494% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN ASP- 93 29.85 +/- 4.60 0.053% * 0.1271% (0.51 1.0 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 93 33.27 +/- 4.92 0.040% * 0.0956% (0.38 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 93 26.00 +/- 4.60 0.083% * 0.0261% (0.10 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN ASP- 93 51.75 +/- 9.53 0.016% * 0.1314% (0.52 1.0 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 93 30.71 +/- 4.91 0.054% * 0.0293% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.08 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 = 3.07, residual support = 26.8: O HA ASP- 93 - HN ASP- 93 2.85 +/- 0.07 73.208% * 94.1179% (0.34 10.0 3.08 26.93) = 99.430% kept HA PHE 91 - HN ASP- 93 6.18 +/- 0.29 7.477% * 5.0678% (0.36 1.0 1.01 0.02) = 0.547% kept HA SER 45 - HN ASP- 93 13.42 +/- 4.83 7.140% * 0.1056% (0.38 1.0 0.02 0.02) = 0.011% HA MET 96 - HN ASP- 93 8.59 +/- 1.92 5.279% * 0.0765% (0.28 1.0 0.02 0.02) = 0.006% HA THR 41 - HN ASP- 93 17.85 +/- 5.23 0.735% * 0.1452% (0.52 1.0 0.02 0.02) = 0.002% HB THR 11 - HN ASP- 93 14.69 +/- 2.58 0.766% * 0.1165% (0.42 1.0 0.02 0.02) = 0.001% HA ASP- 90 - HN ASP- 93 8.42 +/- 0.64 3.059% * 0.0288% (0.10 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HN ASP- 93 21.70 +/- 4.40 0.453% * 0.1112% (0.40 1.0 0.02 0.02) = 0.001% HA TYR 100 - HN ASP- 93 14.76 +/- 3.62 1.006% * 0.0405% (0.15 1.0 0.02 0.02) = 0.001% HA THR 14 - HN ASP- 93 16.90 +/- 3.34 0.737% * 0.0496% (0.18 1.0 0.02 0.02) = 0.001% HA PRO 23 - HN ASP- 93 25.40 +/- 4.39 0.140% * 0.1404% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.90 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 13.69 +/- 1.10 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 3.84 A violated in 20 structures by 9.84 A, eliminated. Peak unassigned. Peak 392 (2.53, 8.07, 122.20 ppm): 5 chemical-shift based assignments, quality = 0.307, support = 4.1, residual support = 46.5: O HB3 ASP- 30 - HN ASP- 30 2.62 +/- 0.41 87.787% * 99.3527% (0.31 10.0 4.11 46.53) = 99.970% kept QB MET 96 - HN ASP- 30 16.93 +/- 7.72 7.102% * 0.3045% (0.94 1.0 0.02 0.02) = 0.025% HB3 ASP- 63 - HN ASP- 30 9.39 +/- 0.91 2.666% * 0.0803% (0.25 1.0 0.02 0.02) = 0.002% HB3 ASP- 44 - HN ASP- 30 11.86 +/- 2.50 2.160% * 0.0803% (0.25 1.0 0.02 0.02) = 0.002% HB2 ASP- 90 - HN ASP- 30 21.39 +/- 2.91 0.285% * 0.1822% (0.56 1.0 0.02 0.02) = 0.001% Distance limit 3.61 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 = 0.934, support = 4.57, residual support = 46.1: O HB2 ASP- 30 - HN ASP- 30 2.60 +/- 0.27 68.437% * 90.1788% (0.94 10.0 4.61 46.53) = 98.554% kept HE2 LYS+ 33 - HN ASP- 30 6.08 +/- 1.46 10.625% * 4.6967% (0.48 1.0 2.02 17.88) = 0.797% kept HE3 LYS+ 33 - HN ASP- 30 5.73 +/- 1.21 10.131% * 3.0611% (0.37 1.0 1.71 17.88) = 0.495% kept HG2 MET 26 - HN ASP- 30 6.29 +/- 0.70 5.860% * 1.5835% (0.13 1.0 2.45 0.02) = 0.148% kept HB2 ASP- 63 - HN ASP- 30 8.71 +/- 0.59 2.100% * 0.0902% (0.94 1.0 0.02 0.02) = 0.003% HB2 ASP- 70 - HN ASP- 30 10.87 +/- 0.68 0.989% * 0.0902% (0.94 1.0 0.02 0.02) = 0.001% HE3 LYS+ 58 - HN ASP- 30 16.45 +/- 3.81 0.745% * 0.0464% (0.48 1.0 0.02 0.02) = 0.001% HD3 ARG+ 74 - HN ASP- 30 17.36 +/- 1.50 0.271% * 0.0692% (0.72 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 30 22.94 +/- 1.38 0.109% * 0.0945% (0.99 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 30 33.07 +/- 9.26 0.393% * 0.0238% (0.25 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 30 17.75 +/- 1.27 0.240% * 0.0265% (0.28 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 30 24.13 +/- 2.36 0.099% * 0.0392% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.19 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 = 6.84, residual support = 37.9: T HN ASN 29 - HN ASP- 30 2.52 +/- 0.23 100.000% *100.0000% (0.99 10.00 6.84 37.94) = 100.000% kept Distance limit 3.71 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 = 4.03, residual support = 46.5: O HA ASP- 30 - HN ASP- 30 2.86 +/- 0.03 83.209% * 98.2740% (0.76 10.0 4.04 46.53) = 99.854% kept HA ALA 65 - HN ASP- 30 6.20 +/- 0.82 9.739% * 1.1767% (0.20 1.0 0.92 0.02) = 0.140% kept HB2 SER 67 - HN ASP- 30 9.51 +/- 1.11 2.837% * 0.0529% (0.41 1.0 0.02 0.02) = 0.002% HA VAL 4 - HN ASP- 30 12.25 +/- 0.93 1.163% * 0.1074% (0.83 1.0 0.02 0.02) = 0.002% HA ASP- 70 - HN ASP- 30 12.93 +/- 0.50 0.920% * 0.0883% (0.68 1.0 0.02 0.02) = 0.001% HA LYS+ 58 - HN ASP- 30 16.85 +/- 2.32 0.502% * 0.1286% (0.99 1.0 0.02 0.02) = 0.001% HA ARG+ 110 - HN ASP- 30 40.08 +/-11.31 0.292% * 0.1241% (0.96 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 30 13.85 +/- 2.70 1.117% * 0.0225% (0.17 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 30 20.94 +/- 1.28 0.221% * 0.0254% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.361, support = 4.6, residual support = 33.2: QB ASN 29 - HN ASP- 30 3.30 +/- 0.36 82.678% * 25.0700% (0.15 5.37 37.94) = 73.633% kept HE3 LYS+ 32 - HN ASP- 30 6.96 +/- 0.87 10.380% * 70.7751% (0.94 2.47 20.34) = 26.099% kept HB3 ASP- 70 - HN ASP- 30 11.30 +/- 0.70 2.281% * 2.6624% (0.89 0.10 0.02) = 0.216% kept QB MET 102 - HN ASP- 30 20.99 +/- 6.15 1.272% * 0.5589% (0.92 0.02 0.02) = 0.025% QB ASP- 105 - HN ASP- 30 25.66 +/- 6.58 1.139% * 0.4397% (0.72 0.02 0.02) = 0.018% QE LYS+ 99 - HN ASP- 30 19.41 +/- 6.31 1.400% * 0.0819% (0.13 0.02 0.02) = 0.004% QB ASP- 112 - HN ASP- 30 40.67 +/-10.79 0.254% * 0.3185% (0.52 0.02 0.02) = 0.003% HB2 ASP- 75 - HN ASP- 30 17.91 +/- 1.30 0.595% * 0.0934% (0.15 0.02 0.02) = 0.002% Distance limit 3.68 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 = 0.978, support = 2.27, residual support = 13.4: HB3 SER 27 - HN ASP- 30 2.18 +/- 0.55 86.874% * 56.1617% (0.99 2.30 13.45) = 96.562% kept HA LYS+ 33 - HN ASP- 30 7.00 +/- 0.42 3.815% * 28.8484% (0.56 2.08 17.88) = 2.178% kept HD3 PRO 23 - HN ASP- 30 7.76 +/- 0.83 5.491% * 9.5798% (0.68 0.57 0.02) = 1.041% kept HA LEU 68 - HN ASP- 30 8.54 +/- 1.43 2.396% * 4.4878% (0.13 1.35 0.92) = 0.213% kept HA VAL 38 - HN ASP- 30 14.45 +/- 0.86 0.540% * 0.3168% (0.64 0.02 0.02) = 0.003% HA2 GLY 76 - HN ASP- 30 18.92 +/- 1.24 0.250% * 0.3556% (0.72 0.02 0.02) = 0.002% QA GLY 86 - HN ASP- 30 17.26 +/- 1.36 0.244% * 0.1838% (0.37 0.02 0.02) = 0.001% HB3 SER 45 - HN ASP- 30 14.57 +/- 1.84 0.390% * 0.0663% (0.13 0.02 0.02) = 0.001% Distance limit 4.40 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 = 3.29, residual support = 13.4: T HN SER 27 - HN ASP- 30 3.58 +/- 0.26 100.000% *100.0000% (0.64 10.00 3.29 13.45) = 100.000% kept Distance limit 4.51 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 = 0.881, support = 0.782, residual support = 0.802: QD1 LEU 68 - HN ASP- 30 6.86 +/- 1.35 22.903% * 68.8225% (0.94 0.87 0.92) = 86.919% kept HG LEU 71 - HN ASP- 30 8.38 +/- 1.40 13.434% * 5.6489% (0.20 0.34 0.02) = 4.185% kept QG2 ILE 79 - HN ASP- 30 9.17 +/- 1.26 10.665% * 3.8429% (0.31 0.15 0.02) = 2.260% kept QD1 ILE 9 - HN ASP- 30 11.98 +/- 2.25 5.837% * 5.1761% (0.72 0.09 0.02) = 1.666% kept QG2 THR 10 - HN ASP- 30 11.94 +/- 1.58 5.102% * 5.1214% (0.75 0.08 0.02) = 1.441% kept QG2 ILE 9 - HN ASP- 30 11.93 +/- 2.66 5.600% * 3.8144% (0.60 0.08 0.02) = 1.178% kept QD1 LEU 7 - HN ASP- 30 9.76 +/- 1.15 8.516% * 1.2712% (0.76 0.02 0.02) = 0.597% kept QD2 LEU 37 - HN ASP- 30 11.23 +/- 1.48 6.043% * 1.6305% (0.98 0.02 0.02) = 0.543% kept QD1 LEU 50 - HN ASP- 30 11.78 +/- 1.24 5.104% * 1.5735% (0.94 0.02 0.02) = 0.443% kept QG1 VAL 84 - HN ASP- 30 11.18 +/- 1.33 5.394% * 1.0761% (0.64 0.02 0.02) = 0.320% kept QG2 VAL 39 - HN ASP- 30 12.74 +/- 1.38 4.474% * 0.9418% (0.56 0.02 0.02) = 0.232% kept QG2 VAL 84 - HN ASP- 30 10.55 +/- 1.15 6.559% * 0.5674% (0.34 0.02 0.02) = 0.205% kept QG1 VAL 114 - HN ASP- 30 42.26 +/-10.79 0.368% * 0.5134% (0.31 0.02 0.02) = 0.010% Distance limit 4.70 A violated in 7 structures by 1.15 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 402 (2.04, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.278, support = 6.07, residual support = 25.8: HB2 LEU 31 - HN ASP- 30 4.14 +/- 0.20 66.916% * 92.5966% (0.28 6.10 25.93) = 99.609% kept QG MET 96 - HN ASP- 30 17.54 +/- 7.40 7.769% * 1.0542% (0.96 0.02 0.02) = 0.132% kept HB VAL 97 - HN ASP- 30 19.56 +/- 7.51 6.346% * 1.0084% (0.92 0.02 0.02) = 0.103% kept HB ILE 79 - HN ASP- 30 12.55 +/- 1.42 3.186% * 0.7067% (0.64 0.02 0.02) = 0.036% HG3 GLN 49 - HN ASP- 30 14.44 +/- 1.29 1.855% * 1.0900% (0.99 0.02 0.02) = 0.033% QB MET 18 - HN ASP- 30 15.08 +/- 1.38 1.515% * 0.8747% (0.80 0.02 0.02) = 0.021% QB LYS+ 99 - HN ASP- 30 18.73 +/- 5.69 1.736% * 0.7067% (0.64 0.02 0.02) = 0.020% HG3 GLU- 60 - HN ASP- 30 12.75 +/- 1.33 2.737% * 0.3372% (0.31 0.02 0.02) = 0.015% HG3 MET 46 - HN ASP- 30 11.56 +/- 2.32 4.588% * 0.1913% (0.17 0.02 0.02) = 0.014% HB VAL 38 - HN ASP- 30 12.37 +/- 0.80 2.646% * 0.3037% (0.28 0.02 0.02) = 0.013% HB2 GLN 56 - HN ASP- 30 21.54 +/- 1.71 0.541% * 0.3372% (0.31 0.02 0.02) = 0.003% HB VAL 114 - HN ASP- 30 50.92 +/-13.40 0.166% * 0.7933% (0.72 0.02 0.02) = 0.002% Distance limit 4.26 A violated in 0 structures by 0.03 A, kept. Peak 403 (1.33, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.702, support = 2.44, residual support = 2.83: HB3 LEU 28 - HN ASP- 30 5.08 +/- 0.25 54.209% * 61.8064% (0.68 2.57 3.04) = 92.183% kept HB3 LEU 35 - HN ASP- 30 10.03 +/- 0.92 7.964% * 33.6672% (0.98 0.98 0.38) = 7.377% kept QG2 THR 10 - HN ASP- 30 11.94 +/- 1.58 5.025% * 0.9113% (0.32 0.08 0.02) = 0.126% kept HG2 LYS+ 20 - HN ASP- 30 12.66 +/- 1.73 4.424% * 0.6070% (0.86 0.02 0.02) = 0.074% HG3 ARG+ 47 - HN ASP- 30 12.76 +/- 2.14 8.248% * 0.2387% (0.34 0.02 0.02) = 0.054% HB2 LYS+ 20 - HN ASP- 30 12.70 +/- 1.29 3.896% * 0.4807% (0.68 0.02 0.02) = 0.052% HG3 LYS+ 58 - HN ASP- 30 16.05 +/- 2.31 2.367% * 0.6459% (0.92 0.02 0.02) = 0.042% QG LYS+ 109 - HN ASP- 30 33.60 +/-10.54 5.755% * 0.2387% (0.34 0.02 0.02) = 0.038% HB3 LYS+ 58 - HN ASP- 30 15.18 +/- 2.06 2.485% * 0.3797% (0.54 0.02 0.02) = 0.026% HB3 LYS+ 21 - HN ASP- 30 14.20 +/- 1.24 2.708% * 0.2160% (0.31 0.02 0.02) = 0.016% HB3 LEU 7 - HN ASP- 30 14.19 +/- 1.28 2.780% * 0.1225% (0.17 0.02 0.02) = 0.009% QG LYS+ 120 - HN ASP- 30 61.63 +/-14.08 0.140% * 0.6859% (0.98 0.02 0.02) = 0.003% Distance limit 5.17 A violated in 0 structures by 0.06 A, kept. Peak 404 (1.84, 8.07, 122.20 ppm): 10 chemical-shift based assignments, quality = 0.853, support = 3.96, residual support = 19.7: HG2 LYS+ 32 - HN ASP- 30 4.48 +/- 0.73 51.111% * 44.3821% (0.92 4.04 20.34) = 70.082% kept QB LYS+ 32 - HN ASP- 30 5.80 +/- 0.46 24.675% * 34.8228% (0.72 4.03 20.34) = 26.546% kept HB2 LEU 35 - HN ASP- 30 9.47 +/- 0.97 5.903% * 9.2237% (0.52 1.47 0.38) = 1.682% kept HG LEU 35 - HN ASP- 30 10.05 +/- 0.86 4.923% * 10.8031% (0.52 1.73 0.38) = 1.643% kept HB2 LEU 50 - HN ASP- 30 12.49 +/- 1.67 2.673% * 0.2332% (0.98 0.02 0.02) = 0.019% HB3 MET 46 - HN ASP- 30 10.85 +/- 1.28 4.218% * 0.0811% (0.34 0.02 0.02) = 0.011% HB VAL 82 - HN ASP- 30 16.04 +/- 1.06 1.122% * 0.1727% (0.72 0.02 0.02) = 0.006% HB2 LYS+ 58 - HN ASP- 30 15.32 +/- 2.50 1.575% * 0.0811% (0.34 0.02 0.02) = 0.004% QB GLU- 60 - HN ASP- 30 11.46 +/- 1.07 3.284% * 0.0367% (0.15 0.02 0.02) = 0.004% HG3 PRO 17 - HN ASP- 30 21.25 +/- 2.24 0.517% * 0.1634% (0.68 0.02 0.02) = 0.003% Distance limit 4.58 A violated in 0 structures by 0.01 A, kept. Peak 405 (7.52, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 5.17, residual support = 37.9: HD21 ASN 29 - HN ASP- 30 4.10 +/- 0.44 100.000% *100.0000% (0.72 5.17 37.94) = 100.000% kept Distance limit 5.24 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 = 0.149, support = 0.02, residual support = 1.53: HN THR 106 - HN TYR 107 4.44 +/- 0.17 83.263% * 2.3485% (0.11 1.00 0.02 2.32) = 65.785% kept T HN TYR 100 - HN TYR 107 20.94 +/- 2.31 0.990% * 41.7583% (0.20 10.00 0.02 0.02) = 13.902% kept HN TYR 100 - HN MET 96 11.66 +/- 1.19 5.329% * 4.2337% (0.20 1.00 0.02 0.02) = 7.591% kept HN GLY 25 - HN MET 96 23.83 +/- 6.12 1.196% * 6.6030% (0.32 1.00 0.02 0.02) = 2.657% kept HN GLU- 8 - HN MET 96 21.39 +/- 3.88 1.089% * 6.7364% (0.32 1.00 0.02 0.02) = 2.469% kept HN THR 106 - HN MET 96 22.34 +/- 6.42 2.364% * 2.3810% (0.11 1.00 0.02 0.02) = 1.894% kept HN GLU- 8 - HN TYR 107 34.31 +/-10.95 0.841% * 6.6443% (0.32 1.00 0.02 0.02) = 1.880% kept HN GLY 25 - HN TYR 107 35.68 +/-10.70 0.469% * 6.5127% (0.31 1.00 0.02 0.02) = 1.029% kept HN LEU 71 - HN MET 96 21.93 +/- 6.55 2.312% * 1.2224% (0.06 1.00 0.02 0.02) = 0.951% kept HN THR 2 - HN MET 96 30.56 +/- 6.78 0.425% * 4.2337% (0.20 1.00 0.02 0.02) = 0.605% kept HN THR 2 - HN TYR 107 40.45 +/-12.57 0.302% * 4.1758% (0.20 1.00 0.02 0.02) = 0.424% kept HN LYS+ 119 - HN TYR 107 37.78 +/- 4.53 0.176% * 4.9994% (0.24 1.00 0.02 0.02) = 0.295% kept HN LEU 71 - HN TYR 107 35.29 +/-10.65 0.592% * 1.2057% (0.06 1.00 0.02 0.02) = 0.240% kept HN ALA 116 - HN TYR 107 28.87 +/- 3.92 0.506% * 0.9318% (0.04 1.00 0.02 0.02) = 0.159% kept HN LYS+ 119 - HN MET 96 58.28 +/-10.50 0.053% * 5.0687% (0.24 1.00 0.02 0.02) = 0.091% HN ALA 116 - HN MET 96 50.17 +/- 9.72 0.092% * 0.9447% (0.05 1.00 0.02 0.02) = 0.029% Distance limit 2.40 A violated in 19 structures by 2.03 A, eliminated. Peak unassigned. Peak 407 (4.57, 8.16, 121.99 ppm): 8 chemical-shift based assignments, quality = 0.191, support = 0.02, residual support = 0.02: HA ASP- 105 - HN TYR 107 6.25 +/- 0.52 69.746% * 16.5294% (0.20 0.02 0.02) = 77.956% kept HA ASP- 105 - HN MET 96 20.91 +/- 6.01 6.785% * 16.7585% (0.20 0.02 0.02) = 7.689% kept HA ASP- 112 - HN TYR 107 17.36 +/- 1.84 4.419% * 16.5294% (0.20 0.02 0.02) = 4.940% kept HA TYR 100 - HN MET 96 12.37 +/- 1.24 10.604% * 5.4680% (0.07 0.02 0.02) = 3.921% kept HB THR 10 - HN MET 96 18.73 +/- 3.18 3.793% * 11.3591% (0.14 0.02 0.02) = 2.914% kept HB THR 10 - HN TYR 107 32.72 +/- 9.36 1.577% * 11.2038% (0.14 0.02 0.02) = 1.195% kept HA TYR 100 - HN TYR 107 20.10 +/- 2.40 2.731% * 5.3932% (0.07 0.02 0.02) = 0.996% kept HA ASP- 112 - HN MET 96 39.94 +/- 7.16 0.344% * 16.7585% (0.20 0.02 0.02) = 0.390% kept Distance limit 4.01 A violated in 17 structures by 2.20 A, eliminated. Peak unassigned. Peak 408 (4.08, 8.16, 121.99 ppm): 12 chemical-shift based assignments, quality = 0.2, support = 2.32, residual support = 2.32: O HA THR 106 - HN TYR 107 2.37 +/- 0.17 71.395% * 85.8469% (0.20 10.0 2.27 2.32) = 94.697% kept HB THR 106 - HN TYR 107 3.96 +/- 0.70 25.971% * 13.2086% (0.19 1.0 3.30 2.32) = 5.300% kept HB2 SER 45 - HN MET 96 16.48 +/- 5.16 0.530% * 0.1245% (0.29 1.0 0.02 0.02) = 0.001% HA1 GLY 40 - HN MET 96 19.71 +/- 7.53 1.046% * 0.0358% (0.08 1.0 0.02 0.02) = 0.001% HB THR 106 - HN MET 96 23.45 +/- 6.80 0.362% * 0.0812% (0.19 1.0 0.02 0.02) = 0.000% HA THR 106 - HN MET 96 23.53 +/- 6.31 0.312% * 0.0870% (0.20 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN MET 96 24.30 +/- 6.65 0.155% * 0.1435% (0.33 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN TYR 107 36.09 +/-10.69 0.078% * 0.1415% (0.33 1.0 0.02 0.02) = 0.000% HB2 SER 45 - HN TYR 107 29.61 +/- 8.27 0.070% * 0.1228% (0.29 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HN TYR 107 30.84 +/- 9.48 0.060% * 0.0353% (0.08 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN TYR 107 42.34 +/- 4.82 0.014% * 0.0858% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN MET 96 62.38 +/-11.54 0.006% * 0.0870% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.155, support = 0.02, residual support = 0.02: QE PHE 91 - HN MET 96 11.87 +/- 2.55 27.713% * 9.8506% (0.14 0.02 0.02) = 30.415% kept HE1 HIS 80 - HN MET 96 18.01 +/- 2.76 7.948% * 20.7843% (0.29 0.02 0.02) = 18.405% kept HN ASP- 63 - HN MET 96 17.54 +/- 6.96 20.765% * 5.9747% (0.08 0.02 0.02) = 13.822% kept QE PHE 91 - HN TYR 107 26.46 +/- 8.17 9.533% * 9.7159% (0.14 0.02 0.02) = 10.319% kept HN THR 14 - HN MET 96 18.79 +/- 3.39 9.543% * 8.9927% (0.13 0.02 0.02) = 9.561% kept QD PHE 16 - HN MET 96 19.57 +/- 5.38 13.581% * 4.7418% (0.07 0.02 0.02) = 7.175% kept HE1 HIS 80 - HN TYR 107 32.57 +/- 9.35 1.852% * 20.5002% (0.29 0.02 0.02) = 4.230% kept HN ASP- 63 - HN TYR 107 32.65 +/- 8.90 3.973% * 5.8930% (0.08 0.02 0.02) = 2.608% kept QD PHE 16 - HN TYR 107 30.57 +/- 8.92 3.360% * 4.6770% (0.07 0.02 0.02) = 1.751% kept HN THR 14 - HN TYR 107 32.22 +/- 8.37 1.733% * 8.8698% (0.12 0.02 0.02) = 1.712% kept Distance limit 5.50 A violated in 15 structures by 3.39 A, eliminated. Peak unassigned. Peak 410 (1.42, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.948, support = 5.13, residual support = 23.4: O QB ALA 13 - HN ALA 13 2.43 +/- 0.36 68.998% * 96.1773% (0.96 10.0 5.14 23.52) = 98.561% kept QG2 THR 10 - HN ALA 13 4.39 +/- 1.40 28.506% * 3.3937% (0.15 1.0 4.66 17.74) = 1.437% kept HG13 ILE 9 - HN ALA 13 10.23 +/- 1.31 1.078% * 0.0399% (0.40 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ALA 13 17.35 +/- 1.51 0.217% * 0.0947% (0.94 1.0 0.02 0.02) = 0.000% HG2 ARG+ 78 - HN ALA 13 12.77 +/- 1.94 0.628% * 0.0299% (0.30 1.0 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ALA 13 18.46 +/- 1.46 0.168% * 0.0968% (0.97 1.0 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ALA 13 21.58 +/- 2.26 0.119% * 0.0918% (0.92 1.0 0.02 0.02) = 0.000% QB ALA 65 - HN ALA 13 18.59 +/- 1.31 0.162% * 0.0589% (0.59 1.0 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ALA 13 20.69 +/- 1.30 0.125% * 0.0170% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.965, support = 6.59, residual support = 42.6: HN THR 14 - HN ALA 13 2.18 +/- 0.36 91.412% * 94.6620% (0.97 6.60 42.78) = 99.674% kept HE1 HIS 80 - HN ALA 13 7.22 +/- 2.02 5.500% * 5.0755% (0.15 2.29 0.99) = 0.322% kept HN THR 41 - HN ALA 13 10.24 +/- 2.96 1.761% * 0.1740% (0.59 0.02 0.25) = 0.004% HN VAL 38 - HN ALA 13 11.48 +/- 3.22 1.326% * 0.0885% (0.30 0.02 0.02) = 0.001% Distance limit 3.23 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 = 0.965, support = 4.41, residual support = 11.5: HA THR 11 - HN ALA 13 3.60 +/- 0.44 82.272% * 99.4031% (0.97 4.41 11.49) = 99.920% kept HA MET 46 - HN ALA 13 6.92 +/- 0.80 16.661% * 0.3771% (0.81 0.02 0.02) = 0.077% HA PHE 51 - HN ALA 13 16.13 +/- 1.60 1.067% * 0.2198% (0.47 0.02 0.02) = 0.003% Distance limit 4.44 A violated in 0 structures by 0.04 A, kept. Peak 413 (3.08, 8.42, 122.01 ppm): 5 chemical-shift based assignments, quality = 0.948, support = 6.01, residual support = 34.9: HB2 ASN 12 - HN ALA 13 3.67 +/- 0.55 80.966% * 99.1661% (0.95 6.01 34.97) = 99.935% kept HD2 ARG+ 47 - HN ALA 13 9.29 +/- 1.85 11.968% * 0.2811% (0.81 0.02 0.02) = 0.042% HB2 PHE 91 - HN ALA 13 11.23 +/- 2.90 5.521% * 0.2919% (0.84 0.02 0.02) = 0.020% HE2 LYS+ 34 - HN ALA 13 16.13 +/- 2.46 1.325% * 0.1770% (0.51 0.02 0.02) = 0.003% HB2 TYR 107 - HN ALA 13 31.74 +/- 7.74 0.220% * 0.0839% (0.24 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.01 A, kept. Peak 414 (5.66, 8.42, 122.01 ppm): 1 chemical-shift based assignment, quality = 0.33, support = 0.02, residual support = 0.991: HA HIS 80 - HN ALA 13 7.96 +/- 1.19 100.000% *100.0000% (0.33 0.02 0.99) = 100.000% kept Distance limit 4.87 A violated in 18 structures by 3.09 A, eliminated. Peak unassigned. Peak 415 (1.12, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.766, support = 4.83, residual support = 20.3: QG2 THR 10 - HN ALA 13 4.39 +/- 1.40 36.469% * 38.4598% (0.86 4.66 17.74) = 43.697% kept QG2 THR 11 - HN ALA 13 4.37 +/- 0.66 31.915% * 36.9786% (0.66 5.82 11.49) = 36.768% kept QG2 THR 14 - HN ALA 13 4.66 +/- 0.94 26.347% * 23.7724% (0.74 3.36 42.78) = 19.513% kept HB3 LYS+ 20 - HN ALA 13 12.59 +/- 1.63 1.314% * 0.1708% (0.89 0.02 0.02) = 0.007% HG3 LYS+ 20 - HN ALA 13 12.42 +/- 1.43 1.207% * 0.1481% (0.78 0.02 0.02) = 0.006% HG3 ARG+ 78 - HN ALA 13 12.51 +/- 1.87 1.165% * 0.1197% (0.63 0.02 0.02) = 0.004% HG3 LYS+ 32 - HN ALA 13 13.52 +/- 3.40 1.141% * 0.0829% (0.43 0.02 0.02) = 0.003% HB3 LEU 68 - HN ALA 13 19.44 +/- 0.76 0.280% * 0.1197% (0.63 0.02 0.02) = 0.001% QG2 THR 2 - HN ALA 13 23.71 +/- 1.54 0.163% * 0.1481% (0.78 0.02 0.02) = 0.001% Distance limit 3.72 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 = 6.03, residual support = 35.0: HB3 ASN 12 - HN ALA 13 3.72 +/- 0.78 100.000% *100.0000% (0.93 6.03 34.97) = 100.000% kept Distance limit 4.66 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 = 0.19, support = 4.57, residual support = 46.1: O HB2 ASP- 30 - HN ASP- 30 2.60 +/- 0.27 59.979% * 88.6156% (0.19 10.0 4.61 46.53) = 98.517% kept HE2 LYS+ 33 - HN ASP- 30 6.08 +/- 1.46 9.428% * 4.6153% (0.10 1.0 2.02 17.88) = 0.806% kept HE3 LYS+ 33 - HN ASP- 30 5.73 +/- 1.21 8.938% * 3.0080% (0.08 1.0 1.71 17.88) = 0.498% kept HG2 MET 26 - HN ASP- 30 6.29 +/- 0.70 5.179% * 1.5561% (0.03 1.0 2.45 0.02) = 0.149% kept HB2 ASP- 54 - HN VAL 114 55.77 +/-19.71 10.473% * 0.1021% (0.22 1.0 0.02 0.02) = 0.020% HB2 ASP- 63 - HN ASP- 30 8.71 +/- 0.59 1.849% * 0.0886% (0.19 1.0 0.02 0.02) = 0.003% HB2 ASP- 70 - HN ASP- 30 10.87 +/- 0.68 0.868% * 0.0886% (0.19 1.0 0.02 0.02) = 0.001% HB3 TYR 107 - HN VAL 114 21.17 +/- 3.85 0.758% * 0.0619% (0.13 1.0 0.02 0.02) = 0.001% HE3 LYS+ 58 - HN ASP- 30 16.45 +/- 3.81 0.649% * 0.0456% (0.10 1.0 0.02 0.02) = 0.001% HD3 ARG+ 74 - HN VAL 114 55.06 +/-17.92 0.111% * 0.1804% (0.39 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN VAL 114 47.92 +/-13.65 0.153% * 0.1209% (0.26 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ASP- 30 17.36 +/- 1.50 0.240% * 0.0680% (0.15 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN VAL 114 53.75 +/-17.00 0.120% * 0.1209% (0.26 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN VAL 114 51.00 +/-14.32 0.061% * 0.2350% (0.51 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN VAL 114 53.16 +/-15.80 0.056% * 0.2350% (0.51 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN VAL 114 53.16 +/-15.88 0.178% * 0.0691% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HN VAL 114 50.17 +/-13.80 0.047% * 0.2350% (0.51 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN VAL 114 48.23 +/-13.55 0.115% * 0.0932% (0.20 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN ASP- 30 22.94 +/- 1.38 0.096% * 0.0928% (0.20 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN ASP- 30 33.07 +/- 9.26 0.349% * 0.0234% (0.05 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN ASP- 30 17.75 +/- 1.27 0.212% * 0.0260% (0.06 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN VAL 114 51.96 +/-12.48 0.014% * 0.2462% (0.53 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN ASP- 30 24.13 +/- 2.36 0.087% * 0.0385% (0.08 1.0 0.02 0.02) = 0.000% HG2 MET 26 - HN VAL 114 51.08 +/-14.28 0.042% * 0.0336% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.125, support = 2.25, residual support = 13.1: HB3 SER 27 - HN ASP- 30 2.18 +/- 0.55 91.145% * 60.5894% (0.12 2.30 13.45) = 97.439% kept HD3 PRO 23 - HN ASP- 30 7.76 +/- 0.83 5.801% * 24.2612% (0.20 0.57 0.02) = 2.483% kept HA GLU- 36 - HN ASP- 30 11.28 +/- 0.75 1.033% * 3.0513% (0.08 0.19 0.02) = 0.056% HA GLU- 36 - HN VAL 114 48.49 +/-13.55 0.295% * 0.8649% (0.20 0.02 0.02) = 0.005% HA2 GLY 76 - HN ASP- 30 18.92 +/- 1.24 0.264% * 0.8387% (0.20 0.02 0.02) = 0.004% QA GLY 86 - HN ASP- 30 17.26 +/- 1.36 0.257% * 0.8220% (0.19 0.02 0.02) = 0.004% HD3 PRO 23 - HN VAL 114 51.57 +/-14.73 0.046% * 2.2589% (0.53 0.02 0.02) = 0.002% QA GLY 87 - HN ASP- 30 17.26 +/- 1.80 0.321% * 0.2964% (0.07 0.02 0.02) = 0.002% QA GLY 86 - HN VAL 114 42.09 +/-10.16 0.042% * 2.1800% (0.51 0.02 0.02) = 0.002% HA2 GLY 76 - HN VAL 114 54.90 +/-16.50 0.032% * 2.2240% (0.52 0.02 0.02) = 0.001% HA VAL 38 - HN ASP- 30 14.45 +/- 0.86 0.570% * 0.1176% (0.03 0.02 0.02) = 0.001% HB3 SER 27 - HN VAL 114 50.07 +/-13.43 0.045% * 1.3977% (0.33 0.02 0.02) = 0.001% HA VAL 38 - HN VAL 114 49.48 +/-13.48 0.111% * 0.3119% (0.07 0.02 0.02) = 0.001% QA GLY 87 - HN VAL 114 41.82 +/-10.33 0.039% * 0.7861% (0.18 0.02 0.02) = 0.001% Distance limit 5.19 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 = 0.357, support = 0.753, residual support = 4.24: QG1 VAL 114 - HN VAL 114 2.80 +/- 0.40 74.078% * 57.3183% (0.37 0.75 4.41) = 95.135% kept QD1 LEU 68 - HN ASP- 30 6.86 +/- 1.35 9.062% * 22.2597% (0.12 0.87 0.92) = 4.520% kept QG2 THR 10 - HN ASP- 30 11.94 +/- 1.58 1.315% * 2.6738% (0.16 0.08 0.02) = 0.079% QD1 ILE 9 - HN ASP- 30 11.98 +/- 2.25 2.272% * 1.2265% (0.07 0.09 0.02) = 0.062% QD1 LEU 7 - HN ASP- 30 9.76 +/- 1.15 2.699% * 0.8372% (0.20 0.02 0.02) = 0.051% QG2 ILE 9 - HN ASP- 30 11.93 +/- 2.66 1.980% * 0.7910% (0.05 0.08 0.02) = 0.035% QD1 LEU 50 - HN VAL 114 44.32 +/-13.10 0.519% * 2.1049% (0.51 0.02 0.02) = 0.025% QD1 LEU 50 - HN ASP- 30 11.78 +/- 1.24 1.272% * 0.7938% (0.19 0.02 0.02) = 0.023% QD2 LEU 37 - HN ASP- 30 11.23 +/- 1.48 1.376% * 0.5764% (0.14 0.02 0.02) = 0.018% QG2 VAL 38 - HN ASP- 30 11.26 +/- 0.78 1.373% * 0.3149% (0.08 0.02 0.02) = 0.010% QD1 LEU 7 - HN VAL 114 43.35 +/-12.42 0.192% * 2.2202% (0.54 0.02 0.02) = 0.010% QG1 VAL 84 - HN ASP- 30 11.18 +/- 1.33 1.637% * 0.2333% (0.06 0.02 0.02) = 0.009% QG2 VAL 39 - HN ASP- 30 12.74 +/- 1.38 1.173% * 0.1868% (0.05 0.02 0.02) = 0.005% QD1 LEU 68 - HN VAL 114 43.12 +/-12.30 0.157% * 1.3496% (0.33 0.02 0.02) = 0.005% QG2 VAL 39 - HN VAL 114 40.67 +/-11.99 0.362% * 0.4954% (0.12 0.02 0.02) = 0.004% QD2 LEU 37 - HN VAL 114 40.75 +/-11.18 0.094% * 1.5285% (0.37 0.02 0.02) = 0.003% QG2 THR 10 - HN VAL 114 41.45 +/-10.47 0.078% * 1.7454% (0.42 0.02 0.02) = 0.003% QG2 VAL 38 - HN VAL 114 41.40 +/-11.89 0.129% * 0.8351% (0.20 0.02 0.02) = 0.002% QG1 VAL 84 - HN VAL 114 39.37 +/- 9.86 0.064% * 0.6187% (0.15 0.02 0.02) = 0.001% QD1 ILE 9 - HN VAL 114 43.19 +/-10.68 0.051% * 0.7590% (0.18 0.02 0.02) = 0.001% QG1 VAL 114 - HN ASP- 30 42.26 +/-10.79 0.064% * 0.5764% (0.14 0.02 0.02) = 0.001% QG2 ILE 9 - HN VAL 114 43.07 +/-10.55 0.053% * 0.5549% (0.13 0.02 0.02) = 0.001% Distance limit 4.48 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 = 2.6, residual support = 8.47: O HA GLU- 101 - HN MET 102 2.33 +/- 0.07 94.984% * 99.4733% (0.71 10.0 2.60 8.47) = 99.998% kept HA LYS+ 99 - HN MET 102 8.45 +/- 0.61 2.063% * 0.0308% (0.22 1.0 0.02 0.02) = 0.001% HB THR 85 - HN MET 102 19.83 +/- 7.25 0.951% * 0.0645% (0.46 1.0 0.02 0.02) = 0.001% HA LYS+ 92 - HN MET 102 16.79 +/- 5.04 1.067% * 0.0308% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN MET 102 16.33 +/- 3.00 0.389% * 0.0798% (0.57 1.0 0.02 0.02) = 0.000% HA MET 26 - HN MET 102 25.88 +/- 7.13 0.145% * 0.0798% (0.57 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN MET 102 26.28 +/- 6.72 0.223% * 0.0410% (0.29 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN MET 102 31.33 +/- 8.63 0.099% * 0.0894% (0.63 1.0 0.02 0.02) = 0.000% HB THR 2 - HN MET 102 33.88 +/- 9.10 0.058% * 0.0308% (0.22 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN MET 102 42.93 +/- 5.80 0.022% * 0.0798% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.211, support = 2.04, residual support = 3.27: O HA MET 102 - HN MET 102 2.80 +/- 0.10 71.502% * 83.7208% (0.20 10.0 2.07 3.40) = 96.106% kept HA SER 103 - HN MET 102 4.87 +/- 0.54 15.728% * 15.2792% (0.57 1.0 1.27 0.25) = 3.858% kept HB THR 42 - HN MET 102 20.33 +/- 7.10 8.796% * 0.1584% (0.37 1.0 0.02 0.02) = 0.022% HA TYR 77 - HN MET 102 27.60 +/- 9.38 2.803% * 0.2411% (0.57 1.0 0.02 0.02) = 0.011% HA TYR 107 - HN MET 102 16.32 +/- 1.57 0.415% * 0.2515% (0.59 1.0 0.02 0.02) = 0.002% HA1 GLY 59 - HN MET 102 25.06 +/- 6.85 0.368% * 0.0751% (0.18 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN MET 102 27.94 +/- 8.45 0.329% * 0.0670% (0.16 1.0 0.02 0.02) = 0.000% HA SER 113 - HN MET 102 33.83 +/- 4.69 0.060% * 0.2068% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.534, support = 6.86, residual support = 83.3: O HA LYS+ 21 - HN TYR 22 2.19 +/- 0.02 89.949% * 91.5062% (0.54 10.0 6.90 83.92) = 98.973% kept HA TYR 5 - HN TYR 22 4.63 +/- 0.31 10.051% * 8.4938% (0.25 1.0 3.92 24.11) = 1.027% kept Distance limit 3.12 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 = 0.389, support = 12.5, residual support = 29.9: QG1 VAL 4 - HN TYR 22 2.87 +/- 0.38 77.989% * 92.7398% (0.39 12.56 30.14) = 99.285% kept QB ALA 24 - HN TYR 22 6.65 +/- 0.28 6.946% * 6.2030% (0.21 1.54 0.14) = 0.591% kept QD1 LEU 31 - HN TYR 22 7.08 +/- 1.68 9.955% * 0.8259% (0.41 0.11 5.27) = 0.113% kept QD1 ILE 48 - HN TYR 22 9.12 +/- 1.67 3.791% * 0.1865% (0.49 0.02 0.02) = 0.010% QG2 THR 10 - HN TYR 22 11.80 +/- 0.73 1.320% * 0.0448% (0.12 0.02 0.02) = 0.001% Distance limit 4.05 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 = 0.447, support = 6.74, residual support = 83.2: QG LYS+ 21 - HN TYR 22 3.40 +/- 0.82 46.450% * 39.4619% (0.41 6.80 83.92) = 57.563% kept HB3 LYS+ 21 - HN TYR 22 4.35 +/- 0.27 26.318% * 48.7300% (0.51 6.80 83.92) = 40.274% kept HG2 LYS+ 20 - HN TYR 22 7.19 +/- 0.74 6.050% * 11.1271% (0.19 4.08 50.00) = 2.114% kept HB3 LEU 31 - HN TYR 22 7.85 +/- 2.28 7.552% * 0.0905% (0.32 0.02 5.27) = 0.021% HG12 ILE 48 - HN TYR 22 11.33 +/- 2.21 2.253% * 0.1567% (0.56 0.02 0.02) = 0.011% HG13 ILE 79 - HN TYR 22 6.87 +/- 0.94 7.118% * 0.0399% (0.14 0.02 1.11) = 0.009% QG2 THR 10 - HN TYR 22 11.80 +/- 0.73 1.172% * 0.0630% (0.22 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN TYR 22 13.32 +/- 1.55 0.946% * 0.0605% (0.21 0.02 0.02) = 0.002% QG LYS+ 92 - HN TYR 22 21.31 +/- 3.85 0.271% * 0.1543% (0.55 0.02 0.02) = 0.001% HG3 LYS+ 58 - HN TYR 22 13.66 +/- 1.81 0.863% * 0.0445% (0.16 0.02 0.02) = 0.001% QG LYS+ 99 - HN TYR 22 21.77 +/- 6.78 0.629% * 0.0399% (0.14 0.02 0.02) = 0.001% QB ALA 116 - HN TYR 22 49.00 +/-13.70 0.377% * 0.0316% (0.11 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.01 A, kept. Peak 430 (2.26, 8.54, 121.66 ppm): 6 chemical-shift based assignments, quality = 0.493, support = 7.58, residual support = 178.1: O HB3 TYR 22 - HN TYR 22 2.44 +/- 0.15 95.919% * 99.6476% (0.49 10.0 7.58 178.10) = 99.997% kept HG2 GLU- 19 - HN TYR 22 9.95 +/- 0.55 1.509% * 0.0650% (0.32 1.0 0.02 0.02) = 0.001% HB2 GLN 49 - HN TYR 22 13.96 +/- 0.95 0.554% * 0.1126% (0.56 1.0 0.02 0.02) = 0.001% HG2 MET 46 - HN TYR 22 13.83 +/- 2.05 0.780% * 0.0431% (0.21 1.0 0.02 0.02) = 0.000% QG GLU- 94 - HN TYR 22 20.39 +/- 5.44 1.002% * 0.0256% (0.13 1.0 0.02 0.02) = 0.000% HB VAL 84 - HN TYR 22 19.29 +/- 1.75 0.235% * 0.1060% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 3.94 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 = 8.9, residual support = 24.1: T HN TYR 5 - HN TYR 22 3.13 +/- 0.33 97.311% * 99.8616% (0.37 10.00 8.90 24.11) = 99.996% kept HN MET 18 - HN TYR 22 10.78 +/- 0.62 2.689% * 0.1384% (0.51 1.00 0.02 0.02) = 0.004% Distance limit 4.08 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 = 8.19, residual support = 178.1: QD TYR 22 - HN TYR 22 3.47 +/- 0.24 92.999% * 99.6178% (0.57 8.19 178.10) = 99.983% kept QD TYR 77 - HN TYR 22 8.80 +/- 0.92 6.496% * 0.2347% (0.55 0.02 0.02) = 0.016% HD22 ASN 88 - HN TYR 22 20.66 +/- 1.91 0.504% * 0.1475% (0.34 0.02 0.02) = 0.001% Distance limit 4.23 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 = 7.75, residual support = 178.1: O HB2 TYR 22 - HN TYR 22 3.63 +/- 0.10 100.000% *100.0000% (0.52 10.0 7.75 178.10) = 100.000% kept Distance limit 4.34 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 = 0.117, support = 4.76, residual support = 42.1: HB VAL 4 - HN TYR 22 4.93 +/- 0.70 45.013% * 66.6288% (0.13 5.51 30.14) = 64.501% kept HG LEU 7 - HN TYR 22 4.74 +/- 0.75 51.015% * 32.3334% (0.10 3.40 63.88) = 35.474% kept QD LYS+ 99 - HN TYR 22 21.54 +/- 6.90 2.049% * 0.3351% (0.18 0.02 0.02) = 0.015% QD LYS+ 109 - HN TYR 22 35.96 +/-11.56 0.829% * 0.2708% (0.14 0.02 0.02) = 0.005% QB LYS+ 92 - HN TYR 22 21.30 +/- 4.02 0.762% * 0.1902% (0.10 0.02 0.02) = 0.003% QB LYS+ 118 - HN TYR 22 57.13 +/-15.55 0.333% * 0.2417% (0.13 0.02 0.02) = 0.002% Distance limit 4.39 A violated in 0 structures by 0.11 A, kept. Peak 435 (0.86, 8.54, 121.66 ppm): 13 chemical-shift based assignments, quality = 0.502, support = 6.87, residual support = 55.6: QD1 LEU 7 - HN TYR 22 3.34 +/- 0.70 46.163% * 69.7661% (0.51 7.64 63.88) = 86.055% kept QD1 LEU 68 - HN TYR 22 4.59 +/- 1.20 26.014% * 18.0667% (0.47 2.12 4.02) = 12.558% kept QD1 ILE 9 - HN TYR 22 7.95 +/- 1.24 4.447% * 11.1331% (0.32 1.93 8.27) = 1.323% kept QD1 LEU 50 - HN TYR 22 9.09 +/- 1.45 4.708% * 0.2032% (0.57 0.02 0.64) = 0.026% QG2 ILE 9 - HN TYR 22 8.84 +/- 1.65 4.222% * 0.0913% (0.25 0.02 8.27) = 0.010% QD2 LEU 37 - HN TYR 22 11.85 +/- 1.89 1.845% * 0.1827% (0.51 0.02 0.02) = 0.009% QG2 ILE 79 - HN TYR 22 6.77 +/- 0.88 6.734% * 0.0403% (0.11 0.02 1.11) = 0.007% QG2 THR 10 - HN TYR 22 11.80 +/- 0.73 1.128% * 0.1566% (0.44 0.02 0.02) = 0.005% QG2 VAL 38 - HN TYR 22 9.71 +/- 2.06 2.734% * 0.0403% (0.11 0.02 0.02) = 0.003% QG2 VAL 39 - HN TYR 22 13.37 +/- 1.87 0.757% * 0.0837% (0.23 0.02 0.02) = 0.002% QG1 VAL 84 - HN TYR 22 16.57 +/- 1.33 0.465% * 0.0992% (0.28 0.02 0.02) = 0.001% QG2 VAL 84 - HN TYR 22 15.07 +/- 1.37 0.647% * 0.0454% (0.13 0.02 0.02) = 0.001% QG1 VAL 114 - HN TYR 22 44.47 +/-12.28 0.135% * 0.0913% (0.25 0.02 0.02) = 0.000% Distance limit 4.35 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 = 9.09, residual support = 10.6: HA ASP- 6 - HN TYR 22 3.16 +/- 0.46 88.529% * 84.7883% (0.49 9.20 10.77) = 98.481% kept HA GLU- 19 - HN TYR 22 7.62 +/- 0.42 7.663% * 15.0012% (0.52 1.53 0.02) = 1.508% kept HA ILE 48 - HN TYR 22 11.46 +/- 1.54 3.807% * 0.2105% (0.56 0.02 0.02) = 0.011% Distance limit 4.54 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 = 9.1, residual support = 178.1: O HA TYR 22 - HN TYR 22 2.93 +/- 0.02 98.847% * 99.9491% (0.34 10.0 9.10 178.10) = 99.999% kept HA ALA 81 - HN TYR 22 13.22 +/- 1.04 1.153% * 0.0509% (0.18 1.0 0.02 0.02) = 0.001% Distance limit 4.11 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 = 0.489, support = 6.46, residual support = 82.6: HB2 LYS+ 21 - HN TYR 22 4.21 +/- 0.27 62.170% * 89.8978% (0.49 6.55 83.92) = 98.343% kept HG12 ILE 9 - HN TYR 22 9.26 +/- 1.50 8.019% * 7.6710% (0.37 0.75 8.27) = 1.082% kept HG12 ILE 79 - HN TYR 22 6.59 +/- 0.99 20.211% * 1.5122% (0.19 0.28 1.11) = 0.538% kept QG LYS+ 33 - HN TYR 22 12.60 +/- 1.59 2.880% * 0.2919% (0.52 0.02 0.45) = 0.015% HB3 LYS+ 58 - HN TYR 22 13.32 +/- 1.55 2.360% * 0.2926% (0.53 0.02 0.02) = 0.012% HB3 ARG+ 47 - HN TYR 22 16.06 +/- 1.66 1.327% * 0.2641% (0.47 0.02 0.02) = 0.006% QD LYS+ 32 - HN TYR 22 12.20 +/- 1.39 3.033% * 0.0704% (0.13 0.02 0.14) = 0.004% Distance limit 4.45 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 = 0.425, support = 1.78, residual support = 6.71: O HA LYS+ 99 - HN TYR 100 2.72 +/- 0.47 77.747% * 96.0824% (0.43 10.0 1.78 6.66) = 99.550% kept HA GLU- 101 - HN TYR 100 5.51 +/- 0.23 13.107% * 2.5280% (0.11 1.0 1.87 16.70) = 0.442% kept HA1 GLY 76 - HN TYR 100 28.27 +/- 8.55 2.068% * 0.0701% (0.28 1.0 0.02 0.02) = 0.002% HA LYS+ 92 - HN TYR 100 14.83 +/- 3.87 1.337% * 0.1082% (0.43 1.0 0.02 0.02) = 0.002% HA THR 85 - HN TYR 100 17.61 +/- 6.45 1.795% * 0.0407% (0.16 1.0 0.02 0.02) = 0.001% HB THR 85 - HN TYR 100 17.90 +/- 6.45 0.814% * 0.0868% (0.34 1.0 0.02 0.02) = 0.001% HA LYS+ 92 - HN TYR 107 26.82 +/- 7.77 0.434% * 0.1115% (0.44 1.0 0.02 0.02) = 0.001% HA1 GLY 76 - HN TYR 107 38.33 +/-13.62 0.636% * 0.0723% (0.28 1.0 0.02 0.02) = 0.001% HA LYS+ 99 - HN TYR 107 22.15 +/- 2.45 0.223% * 0.1115% (0.44 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN TYR 107 16.97 +/- 2.19 0.877% * 0.0279% (0.11 1.0 0.02 0.02) = 0.000% HB THR 2 - HN TYR 100 33.28 +/- 7.65 0.107% * 0.1082% (0.43 1.0 0.02 0.02) = 0.000% HB THR 85 - HN TYR 107 29.19 +/- 8.93 0.125% * 0.0895% (0.35 1.0 0.02 0.02) = 0.000% HA THR 2 - HN TYR 100 30.94 +/- 7.47 0.134% * 0.0745% (0.29 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN TYR 100 30.59 +/- 7.01 0.130% * 0.0570% (0.22 1.0 0.02 0.02) = 0.000% HB THR 2 - HN TYR 107 40.91 +/-13.12 0.065% * 0.1115% (0.44 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 107 29.94 +/- 3.87 0.079% * 0.0723% (0.28 1.0 0.02 0.02) = 0.000% HA THR 85 - HN TYR 107 29.01 +/- 9.17 0.135% * 0.0419% (0.17 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN TYR 107 39.06 +/-12.57 0.095% * 0.0588% (0.23 1.0 0.02 0.02) = 0.000% HA THR 2 - HN TYR 107 39.10 +/-12.37 0.070% * 0.0768% (0.30 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN TYR 100 48.00 +/- 6.58 0.020% * 0.0701% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.91 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 = 52.3: O HB3 TYR 100 - HN TYR 100 2.52 +/- 0.53 95.645% * 99.6097% (0.38 10.0 4.37 52.27) = 99.997% kept HB2 ASP- 83 - HN TYR 100 17.49 +/- 5.70 1.134% * 0.1051% (0.40 1.0 0.02 0.02) = 0.001% HB3 TYR 100 - HN TYR 107 19.91 +/- 2.51 0.478% * 0.1027% (0.39 1.0 0.02 0.02) = 0.001% HE3 LYS+ 33 - HN TYR 107 30.46 +/- 9.86 1.084% * 0.0200% (0.08 1.0 0.02 0.02) = 0.000% HB2 ASP- 83 - HN TYR 107 29.77 +/- 8.08 0.195% * 0.1083% (0.42 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN TYR 100 20.16 +/- 7.56 0.948% * 0.0195% (0.07 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN TYR 107 40.04 +/-13.89 0.370% * 0.0177% (0.07 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN TYR 100 30.50 +/- 7.52 0.147% * 0.0171% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.39 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 = 4.03, residual support = 10.7: QG GLU- 89 - HN GLU- 89 2.95 +/- 0.57 76.441% * 94.3774% (0.33 4.03 10.76) = 99.926% kept QG GLU- 89 - HN ASP- 15 9.25 +/- 3.48 10.442% * 0.1679% (0.12 0.02 0.02) = 0.024% QG GLU- 101 - HN GLU- 89 18.11 +/- 6.15 2.776% * 0.4810% (0.34 0.02 0.02) = 0.018% QG GLU- 98 - HN GLU- 89 15.30 +/- 3.51 1.189% * 0.4684% (0.33 0.02 0.02) = 0.008% HB2 GLU- 36 - HN GLU- 89 16.44 +/- 2.67 0.761% * 0.3140% (0.22 0.02 0.02) = 0.003% HB2 GLU- 36 - HN ASP- 15 15.03 +/- 3.57 1.474% * 0.1125% (0.08 0.02 0.02) = 0.002% HG3 GLU- 19 - HN ASP- 15 13.95 +/- 0.71 0.925% * 0.1735% (0.12 0.02 0.02) = 0.002% HB ILE 48 - HN GLU- 89 15.39 +/- 1.51 0.787% * 0.1995% (0.14 0.02 0.02) = 0.002% HG3 GLU- 36 - HN GLU- 89 17.48 +/- 2.36 0.564% * 0.1995% (0.14 0.02 0.02) = 0.002% QG GLU- 98 - HN ASP- 15 19.56 +/- 4.77 0.665% * 0.1679% (0.12 0.02 0.02) = 0.002% HG3 GLU- 19 - HN GLU- 89 21.99 +/- 2.89 0.225% * 0.4842% (0.34 0.02 0.02) = 0.002% HG LEU 68 - HN GLU- 89 22.05 +/- 2.06 0.216% * 0.4684% (0.33 0.02 0.02) = 0.001% QG GLU- 101 - HN ASP- 15 21.34 +/- 5.74 0.518% * 0.1724% (0.12 0.02 0.02) = 0.001% HB2 LEU 68 - HN GLU- 89 23.59 +/- 1.74 0.182% * 0.4842% (0.34 0.02 0.02) = 0.001% HB2 MET 26 - HN GLU- 89 24.08 +/- 1.75 0.171% * 0.4684% (0.33 0.02 0.02) = 0.001% HG3 GLU- 36 - HN ASP- 15 15.97 +/- 2.79 1.031% * 0.0715% (0.05 0.02 0.02) = 0.001% HG LEU 68 - HN ASP- 15 20.00 +/- 1.83 0.299% * 0.1679% (0.12 0.02 0.02) = 0.001% HB2 LEU 68 - HN ASP- 15 21.33 +/- 1.57 0.251% * 0.1735% (0.12 0.02 0.02) = 0.001% HG2 GLU- 3 - HN GLU- 89 29.01 +/- 1.46 0.096% * 0.4480% (0.31 0.02 0.02) = 0.001% HB ILE 48 - HN ASP- 15 16.45 +/- 1.37 0.584% * 0.0715% (0.05 0.02 0.02) = 0.001% HB2 MET 26 - HN ASP- 15 21.80 +/- 1.42 0.245% * 0.1679% (0.12 0.02 0.02) = 0.001% HG2 GLU- 3 - HN ASP- 15 25.30 +/- 1.64 0.161% * 0.1606% (0.11 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.01 A, kept. Peak 445 (1.86, 8.48, 121.48 ppm): 22 chemical-shift based assignments, quality = 0.0675, support = 2.4, residual support = 10.7: O QB GLU- 89 - HN GLU- 89 3.11 +/- 0.34 62.812% * 83.9000% (0.07 10.0 2.41 10.76) = 99.154% kept HG3 PRO 17 - HN ASP- 15 8.71 +/- 0.33 3.131% * 12.4385% (0.12 1.0 1.70 0.10) = 0.733% kept HB VAL 82 - HN GLU- 89 7.89 +/- 1.95 7.354% * 0.4010% (0.32 1.0 0.02 0.02) = 0.055% HB VAL 82 - HN ASP- 15 9.86 +/- 2.10 4.325% * 0.1437% (0.12 1.0 0.02 0.02) = 0.012% QB GLU- 60 - HN GLU- 89 12.76 +/- 2.12 1.741% * 0.3079% (0.25 1.0 0.02 0.02) = 0.010% QB LYS+ 32 - HN GLU- 89 14.76 +/- 2.80 0.735% * 0.4010% (0.32 1.0 0.02 0.02) = 0.006% HG3 PRO 17 - HN GLU- 89 16.67 +/- 3.73 0.698% * 0.4091% (0.33 1.0 0.02 0.02) = 0.005% QB GLU- 89 - HN ASP- 15 10.01 +/- 3.56 6.887% * 0.0301% (0.02 1.0 0.02 0.02) = 0.004% HB VAL 39 - HN ASP- 15 11.63 +/- 4.53 5.265% * 0.0379% (0.03 1.0 0.02 0.02) = 0.004% QB GLU- 98 - HN GLU- 89 14.96 +/- 4.12 1.227% * 0.1591% (0.13 1.0 0.02 0.02) = 0.004% QB LYS+ 32 - HN ASP- 15 14.72 +/- 3.56 0.840% * 0.1437% (0.12 1.0 0.02 0.02) = 0.002% HB2 LYS+ 58 - HN GLU- 89 20.40 +/- 2.07 0.287% * 0.4010% (0.32 1.0 0.02 0.02) = 0.002% HB VAL 39 - HN GLU- 89 15.37 +/- 3.97 1.028% * 0.1057% (0.08 1.0 0.02 0.02) = 0.002% QB GLU- 60 - HN ASP- 15 14.38 +/- 2.26 0.875% * 0.1103% (0.09 1.0 0.02 0.02) = 0.002% HB2 LEU 50 - HN GLU- 89 18.20 +/- 1.57 0.368% * 0.1743% (0.14 1.0 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN GLU- 89 18.03 +/- 2.66 0.399% * 0.1309% (0.10 1.0 0.02 0.02) = 0.001% HB2 LYS+ 58 - HN ASP- 15 19.94 +/- 1.67 0.278% * 0.1437% (0.12 1.0 0.02 0.02) = 0.001% QB GLU- 98 - HN ASP- 15 19.07 +/- 4.87 0.594% * 0.0570% (0.05 1.0 0.02 0.02) = 0.001% HB2 LEU 50 - HN ASP- 15 16.84 +/- 2.14 0.500% * 0.0625% (0.05 1.0 0.02 0.02) = 0.001% HB2 LYS+ 69 - HN GLU- 89 27.58 +/- 1.54 0.098% * 0.2912% (0.23 1.0 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN ASP- 15 18.07 +/- 3.22 0.441% * 0.0469% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 15 25.95 +/- 1.85 0.118% * 0.1044% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.02 A, kept. Peak 446 (4.69, 8.48, 121.48 ppm): 10 chemical-shift based assignments, quality = 0.328, support = 3.16, residual support = 14.6: O HA ASN 88 - HN GLU- 89 2.47 +/- 0.13 95.224% * 99.5793% (0.33 10.0 3.16 14.58) = 99.998% kept HA ASN 88 - HN ASP- 15 12.62 +/- 3.00 1.318% * 0.0357% (0.12 1.0 0.02 0.02) = 0.000% HA MET 18 - HN ASP- 15 9.13 +/- 0.66 2.017% * 0.0209% (0.07 1.0 0.02 0.02) = 0.000% HA ASP- 63 - HN GLU- 89 19.77 +/- 3.31 0.333% * 0.0925% (0.30 1.0 0.02 0.02) = 0.000% HA MET 18 - HN GLU- 89 18.03 +/- 3.25 0.354% * 0.0584% (0.19 1.0 0.02 0.02) = 0.000% HA SER 27 - HN GLU- 89 23.10 +/- 1.80 0.130% * 0.0862% (0.28 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN GLU- 89 22.25 +/- 1.71 0.141% * 0.0463% (0.15 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN ASP- 15 19.07 +/- 1.92 0.241% * 0.0166% (0.05 1.0 0.02 0.02) = 0.000% HA ASP- 63 - HN ASP- 15 23.48 +/- 1.62 0.119% * 0.0332% (0.11 1.0 0.02 0.02) = 0.000% HA SER 27 - HN ASP- 15 23.14 +/- 1.21 0.123% * 0.0309% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.139, support = 0.02, residual support = 0.0377: HG2 PRO 17 - HN ASP- 15 8.88 +/- 0.32 15.962% * 4.8480% (0.12 0.02 0.10) = 21.699% kept HG2 PRO 17 - HN GLU- 89 17.20 +/- 3.59 2.950% * 13.5270% (0.34 0.02 0.02) = 11.190% kept QG MET 102 - HN GLU- 89 19.08 +/- 7.04 5.774% * 6.0646% (0.15 0.02 0.02) = 9.819% kept HB2 MET 46 - HN GLU- 89 11.64 +/- 1.77 8.585% * 3.0116% (0.08 0.02 0.02) = 7.250% kept HB ILE 9 - HN ASP- 15 9.49 +/- 1.40 14.323% * 1.6537% (0.04 0.02 0.02) = 6.642% kept HG3 MET 46 - HN GLU- 89 11.54 +/- 2.02 9.057% * 2.3690% (0.06 0.02 0.02) = 6.017% kept HB3 GLU- 36 - HN GLU- 89 16.49 +/- 2.51 2.967% * 6.5843% (0.17 0.02 0.02) = 5.478% kept HB ILE 9 - HN GLU- 89 15.11 +/- 2.19 3.913% * 4.6142% (0.12 0.02 0.02) = 5.063% kept HB2 LYS+ 33 - HN GLU- 89 20.76 +/- 2.16 1.326% * 9.8227% (0.25 0.02 0.02) = 3.653% kept HB2 GLU- 19 - HN ASP- 15 14.50 +/- 0.77 3.691% * 2.9404% (0.07 0.02 0.02) = 3.044% kept HB3 GLU- 36 - HN ASP- 15 15.23 +/- 3.34 4.216% * 2.3598% (0.06 0.02 0.02) = 2.790% kept HB2 GLU- 19 - HN GLU- 89 22.43 +/- 2.63 1.189% * 8.2046% (0.21 0.02 0.02) = 2.736% kept HB3 MET 26 - HN GLU- 89 23.52 +/- 2.03 0.930% * 9.8227% (0.25 0.02 0.02) = 2.561% kept HB2 MET 46 - HN ASP- 15 11.90 +/- 1.49 7.253% * 1.0793% (0.03 0.02 0.02) = 2.195% kept QG MET 102 - HN ASP- 15 22.39 +/- 7.40 2.932% * 2.1735% (0.05 0.02 0.02) = 1.787% kept HG3 MET 46 - HN ASP- 15 12.13 +/- 1.33 6.951% * 0.8490% (0.02 0.02 0.02) = 1.655% kept HB2 LYS+ 33 - HN ASP- 15 19.87 +/- 2.84 1.590% * 3.5203% (0.09 0.02 0.02) = 1.569% kept HG3 PRO 23 - HN GLU- 89 25.47 +/- 1.74 0.702% * 6.5843% (0.17 0.02 0.02) = 1.297% kept HB3 MET 26 - HN ASP- 15 21.60 +/- 1.28 1.136% * 3.5203% (0.09 0.02 0.02) = 1.122% kept HB3 LYS+ 34 - HN GLU- 89 20.93 +/- 1.65 1.280% * 3.0116% (0.08 0.02 0.02) = 1.081% kept HB3 LYS+ 34 - HN ASP- 15 18.03 +/- 2.66 2.259% * 1.0793% (0.03 0.02 0.02) = 0.684% kept HG3 PRO 23 - HN ASP- 15 22.59 +/- 1.89 1.010% * 2.3598% (0.06 0.02 0.02) = 0.669% kept Distance limit 3.97 A violated in 20 structures by 3.24 A, eliminated. Peak unassigned. Peak 448 (2.78, 8.48, 121.48 ppm): 6 chemical-shift based assignments, quality = 0.337, support = 4.52, residual support = 14.6: QB ASN 88 - HN GLU- 89 2.82 +/- 0.48 86.546% * 98.9754% (0.34 4.52 14.58) = 99.975% kept QB ASN 88 - HN ASP- 15 10.18 +/- 3.06 11.653% * 0.1569% (0.12 0.02 0.02) = 0.021% HG2 GLU- 36 - HN GLU- 89 18.07 +/- 2.29 0.544% * 0.1980% (0.15 0.02 0.02) = 0.001% HB2 ASP- 6 - HN GLU- 89 25.16 +/- 2.04 0.161% * 0.4407% (0.34 0.02 0.02) = 0.001% HB2 ASP- 6 - HN ASP- 15 18.36 +/- 2.10 0.447% * 0.1580% (0.12 0.02 0.02) = 0.001% HG2 GLU- 36 - HN ASP- 15 16.18 +/- 2.98 0.649% * 0.0710% (0.05 0.02 0.02) = 0.001% Distance limit 4.13 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 = 0.272, support = 1.8, residual support = 1.19: QA GLY 87 - HN GLU- 89 5.66 +/- 0.38 46.897% * 60.5766% (0.26 2.06 1.49) = 75.305% kept QA GLY 86 - HN GLU- 89 7.05 +/- 0.42 25.496% * 36.2567% (0.31 1.02 0.28) = 24.504% kept HA GLU- 36 - HN GLU- 89 15.94 +/- 2.75 2.726% * 0.6160% (0.27 0.02 0.02) = 0.045% HA GLU- 36 - HN ASP- 15 13.53 +/- 3.82 6.625% * 0.2208% (0.10 0.02 0.02) = 0.039% QA GLY 86 - HN ASP- 15 12.57 +/- 1.75 4.978% * 0.2545% (0.11 0.02 0.02) = 0.034% QA GLY 87 - HN ASP- 15 12.88 +/- 2.15 5.102% * 0.2107% (0.09 0.02 0.02) = 0.028% HD3 PRO 23 - HN GLU- 89 23.69 +/- 1.54 0.672% * 0.4976% (0.22 0.02 0.02) = 0.009% HA LEU 28 - HN GLU- 89 19.55 +/- 1.56 1.240% * 0.2374% (0.10 0.02 0.02) = 0.008% HA2 GLY 76 - HN GLU- 89 24.53 +/- 1.92 0.619% * 0.4666% (0.21 0.02 0.02) = 0.008% HA2 GLY 76 - HN ASP- 15 18.01 +/- 2.03 1.692% * 0.1672% (0.07 0.02 0.02) = 0.007% HD3 PRO 23 - HN ASP- 15 20.38 +/- 1.83 1.151% * 0.1783% (0.08 0.02 0.02) = 0.005% HB3 SER 27 - HN GLU- 89 22.98 +/- 2.07 0.822% * 0.1713% (0.08 0.02 0.02) = 0.004% HA LEU 28 - HN ASP- 15 19.54 +/- 1.75 1.247% * 0.0851% (0.04 0.02 0.02) = 0.003% HB3 SER 27 - HN ASP- 15 23.24 +/- 1.64 0.732% * 0.0614% (0.03 0.02 0.02) = 0.001% Distance limit 4.65 A violated in 0 structures by 0.77 A, kept. Peak 450 (4.18, 8.48, 121.48 ppm): 24 chemical-shift based assignments, quality = 0.229, support = 3.66, residual support = 11.0: O HA GLU- 89 - HN GLU- 89 2.40 +/- 0.29 61.967% * 93.3069% (0.23 10.0 3.65 10.76) = 97.425% kept HB THR 14 - HN ASP- 15 3.46 +/- 0.49 26.722% * 5.6982% (0.07 1.0 3.86 19.30) = 2.566% kept HA VAL 84 - HN GLU- 89 8.50 +/- 1.82 2.354% * 0.0558% (0.14 1.0 0.02 0.02) = 0.002% HA THR 85 - HN GLU- 89 10.33 +/- 1.58 1.044% * 0.1218% (0.30 1.0 0.02 0.02) = 0.002% HB THR 14 - HN GLU- 89 11.78 +/- 3.11 0.876% * 0.0824% (0.21 1.0 0.02 0.02) = 0.001% HA GLU- 89 - HN ASP- 15 11.70 +/- 3.68 1.353% * 0.0334% (0.08 1.0 0.02 0.02) = 0.001% HA LYS+ 92 - HN GLU- 89 9.31 +/- 1.49 2.126% * 0.0210% (0.05 1.0 0.02 0.02) = 0.001% HA GLU- 98 - HN GLU- 89 16.94 +/- 4.26 0.315% * 0.0661% (0.17 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN GLU- 89 18.50 +/- 2.55 0.222% * 0.0933% (0.23 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN ASP- 15 15.68 +/- 2.98 0.325% * 0.0334% (0.08 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 89 17.39 +/- 5.21 0.475% * 0.0210% (0.05 1.0 0.02 0.02) = 0.000% HA THR 85 - HN ASP- 15 16.95 +/- 1.45 0.187% * 0.0437% (0.11 1.0 0.02 0.02) = 0.000% HA VAL 84 - HN ASP- 15 14.38 +/- 1.65 0.320% * 0.0200% (0.05 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN ASP- 15 21.53 +/- 5.41 0.256% * 0.0237% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN ASP- 15 16.98 +/- 3.73 0.724% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN GLU- 89 25.24 +/- 1.56 0.059% * 0.0879% (0.22 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN ASP- 15 19.02 +/- 1.89 0.164% * 0.0315% (0.08 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 15 21.77 +/- 6.43 0.372% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% HA THR 2 - HN GLU- 89 32.52 +/- 1.97 0.029% * 0.0824% (0.21 1.0 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 15 28.75 +/- 1.75 0.040% * 0.0295% (0.07 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLU- 89 59.47 +/-11.80 0.009% * 0.0769% (0.19 1.0 0.02 0.02) = 0.000% HB THR 2 - HN GLU- 89 35.15 +/- 1.95 0.023% * 0.0210% (0.05 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 15 62.27 +/-13.54 0.009% * 0.0276% (0.07 1.0 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 15 31.16 +/- 1.76 0.031% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.919, support = 5.51, residual support = 75.1: O QB TYR 77 - HN TYR 77 2.10 +/- 0.27 91.110% * 72.3659% (0.92 10.0 5.53 75.54) = 98.312% kept HA ARG+ 74 - HN TYR 77 5.64 +/- 0.50 4.980% * 13.7766% (0.80 1.0 4.39 49.38) = 1.023% kept HD2 ARG+ 74 - HN TYR 77 6.70 +/- 0.71 3.223% * 13.8280% (0.87 1.0 4.07 49.38) = 0.665% kept HB2 HIS 80 - HN TYR 77 11.37 +/- 0.43 0.687% * 0.0294% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.997, support = 6.12, residual support = 31.3: T HN GLY 76 - HN TYR 77 2.43 +/- 0.20 87.161% * 50.2004% (1.00 10.00 6.46 34.88) = 88.622% kept T HN ASP- 6 - HN TYR 77 5.06 +/- 0.64 11.289% * 49.7561% (0.99 10.00 3.51 3.37) = 11.377% kept HN HIS 80 - HN TYR 77 9.54 +/- 0.34 1.549% * 0.0435% (0.87 1.00 0.02 0.02) = 0.001% Distance limit 3.53 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 = 5.27, residual support = 75.5: O HA TYR 77 - HN TYR 77 2.87 +/- 0.05 96.876% * 99.8256% (0.89 10.0 5.27 75.54) = 99.998% kept HA MET 102 - HN TYR 77 28.38 +/- 9.32 1.551% * 0.0998% (0.89 1.0 0.02 0.02) = 0.002% HA SER 103 - HN TYR 77 29.86 +/- 9.83 0.956% * 0.0220% (0.20 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN TYR 77 37.34 +/-12.96 0.351% * 0.0248% (0.22 1.0 0.02 0.02) = 0.000% HA ASP- 44 - HN TYR 77 21.05 +/- 1.80 0.267% * 0.0278% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.69 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 = 75.5: QD TYR 77 - HN TYR 77 2.51 +/- 0.54 95.190% * 99.5015% (1.00 5.87 75.54) = 99.983% kept QD TYR 22 - HN TYR 77 7.46 +/- 0.50 4.601% * 0.3331% (0.98 0.02 0.02) = 0.016% HD22 ASN 88 - HN TYR 77 21.44 +/- 1.95 0.209% * 0.1654% (0.49 0.02 0.02) = 0.000% Distance limit 3.44 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 = 4.18, residual support = 34.9: O HA2 GLY 76 - HN TYR 77 3.33 +/- 0.11 94.450% * 99.6544% (1.00 10.0 4.18 34.88) = 99.996% kept HD3 PRO 23 - HN TYR 77 11.53 +/- 0.34 2.312% * 0.0990% (0.99 1.0 0.02 0.02) = 0.002% HB3 SER 27 - HN TYR 77 17.22 +/- 0.84 0.706% * 0.0800% (0.80 1.0 0.02 0.02) = 0.001% QA GLY 86 - HN TYR 77 22.32 +/- 0.77 0.321% * 0.0800% (0.80 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN TYR 77 18.57 +/- 2.01 0.601% * 0.0249% (0.25 1.0 0.02 0.02) = 0.000% HA GLU- 36 - HN TYR 77 18.07 +/- 1.49 0.646% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN TYR 77 18.45 +/- 1.19 0.583% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% QA GLY 87 - HN TYR 77 21.40 +/- 1.81 0.381% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.18 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 = 8.72, residual support = 36.1: QD2 LEU 7 - HN TYR 77 2.48 +/- 0.69 95.990% * 98.9384% (0.87 8.72 36.09) = 99.985% kept QG2 THR 10 - HN TYR 77 12.14 +/- 0.92 1.347% * 0.6403% (0.59 0.08 0.02) = 0.009% QD2 LEU 28 - HN TYR 77 12.21 +/- 1.67 1.543% * 0.2415% (0.92 0.02 0.02) = 0.004% QD2 LEU 61 - HN TYR 77 13.76 +/- 1.76 1.121% * 0.1797% (0.69 0.02 0.02) = 0.002% Distance limit 3.50 A violated in 0 structures by 0.04 A, kept. Peak 458 (4.34, 7.61, 121.44 ppm): 9 chemical-shift based assignments, quality = 0.724, support = 3.48, residual support = 9.72: HA ASP- 75 - HN TYR 77 3.38 +/- 0.13 86.369% * 96.0160% (0.72 3.48 9.73) = 99.916% kept HA LYS+ 69 - HN TYR 77 9.83 +/- 1.22 4.026% * 0.7585% (1.00 0.02 0.02) = 0.037% HA ASP- 55 - HN TYR 77 9.97 +/- 1.38 4.898% * 0.3700% (0.49 0.02 0.02) = 0.022% HA LYS+ 66 - HN TYR 77 17.06 +/- 1.15 0.738% * 0.7585% (1.00 0.02 0.02) = 0.007% HB2 SER 67 - HN TYR 77 13.46 +/- 1.20 1.671% * 0.3125% (0.41 0.02 0.02) = 0.006% HA ASN 29 - HN TYR 77 17.79 +/- 1.68 0.677% * 0.7451% (0.98 0.02 0.02) = 0.006% HA ALA 65 - HN TYR 77 18.59 +/- 1.67 0.607% * 0.5222% (0.69 0.02 0.02) = 0.004% HA SER 95 - HN TYR 77 23.99 +/- 5.11 0.353% * 0.3999% (0.52 0.02 0.02) = 0.002% HA VAL 82 - HN TYR 77 17.25 +/- 0.44 0.661% * 0.1173% (0.15 0.02 0.02) = 0.001% Distance limit 4.03 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 = 5.04, residual support = 38.9: T HN ARG+ 78 - HN TYR 77 4.57 +/- 0.06 97.731% * 99.9815% (0.94 10.00 5.04 38.89) = 100.000% kept HN THR 62 - HN TYR 77 16.86 +/- 1.87 2.269% * 0.0185% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.05 A, kept. Peak 460 (4.21, 7.61, 121.44 ppm): 10 chemical-shift based assignments, quality = 0.685, support = 4.18, residual support = 34.9: O HA1 GLY 76 - HN TYR 77 3.36 +/- 0.12 89.203% * 99.1068% (0.69 10.0 4.18 34.88) = 99.990% kept HA LYS+ 99 - HN TYR 77 25.68 +/- 7.07 2.125% * 0.1430% (0.99 1.0 0.02 0.02) = 0.003% HA GLU- 3 - HN TYR 77 11.68 +/- 0.54 2.189% * 0.0702% (0.49 1.0 0.02 0.02) = 0.002% HA GLU- 101 - HN TYR 77 26.98 +/- 8.48 3.503% * 0.0321% (0.22 1.0 0.02 0.02) = 0.001% HB THR 2 - HN TYR 77 16.75 +/- 0.60 0.734% * 0.1430% (0.99 1.0 0.02 0.02) = 0.001% HA THR 2 - HN TYR 77 15.20 +/- 0.56 0.985% * 0.1048% (0.72 1.0 0.02 0.02) = 0.001% HA LYS+ 92 - HN TYR 77 23.72 +/- 4.00 0.359% * 0.1430% (0.99 1.0 0.02 0.02) = 0.001% HA ALA 116 - HN TYR 77 60.50 +/-17.45 0.438% * 0.0875% (0.61 1.0 0.02 0.02) = 0.000% HB THR 85 - HN TYR 77 24.23 +/- 0.84 0.243% * 0.1103% (0.76 1.0 0.02 0.02) = 0.000% HA THR 85 - HN TYR 77 24.97 +/- 0.73 0.221% * 0.0593% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.972, support = 4.94, residual support = 35.7: HA LEU 7 - HN TYR 77 4.48 +/- 0.78 85.650% * 86.6693% (0.98 5.04 36.09) = 97.488% kept HA PHE 51 - HN TYR 77 8.83 +/- 0.64 14.350% * 13.3307% (0.72 1.05 19.88) = 2.512% kept Distance limit 4.51 A violated in 2 structures by 0.27 A, kept. Peak 462 (1.29, 7.61, 121.44 ppm): 12 chemical-shift based assignments, quality = 0.632, support = 2.63, residual support = 16.0: HG13 ILE 79 - HN TYR 77 5.92 +/- 0.69 27.955% * 56.1618% (0.83 2.20 5.68) = 61.422% kept HG LEU 50 - HN TYR 77 5.93 +/- 0.68 27.848% * 33.0596% (0.31 3.51 33.81) = 36.017% kept HB3 LYS+ 58 - HN TYR 77 9.12 +/- 0.78 7.468% * 6.3442% (0.30 0.69 20.26) = 1.854% kept QG LYS+ 99 - HN TYR 77 23.26 +/- 7.13 9.310% * 0.5097% (0.83 0.02 0.02) = 0.186% kept QG LYS+ 21 - HN TYR 77 9.05 +/- 0.75 7.583% * 0.5889% (0.96 0.02 0.02) = 0.175% kept QG2 THR 10 - HN TYR 77 12.14 +/- 0.92 3.163% * 1.1019% (0.43 0.08 0.02) = 0.136% kept HB3 LEU 31 - HN TYR 77 12.76 +/- 2.24 3.041% * 0.6102% (1.00 0.02 0.02) = 0.073% HG12 ILE 48 - HN TYR 77 13.63 +/- 1.52 2.372% * 0.4191% (0.69 0.02 0.02) = 0.039% QB ALA 116 - HN TYR 77 50.22 +/-14.79 2.109% * 0.4663% (0.76 0.02 0.02) = 0.038% HB3 LYS+ 21 - HN TYR 77 11.08 +/- 0.77 4.161% * 0.1883% (0.31 0.02 0.02) = 0.031% HG LEU 31 - HN TYR 77 11.69 +/- 2.43 4.297% * 0.1069% (0.17 0.02 0.02) = 0.018% QG LYS+ 92 - HN TYR 77 21.73 +/- 4.37 0.693% * 0.4431% (0.72 0.02 0.02) = 0.012% Distance limit 4.58 A violated in 0 structures by 0.41 A, kept. Peak 465 (6.82, 7.61, 121.44 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 4.42, residual support = 75.5: QE TYR 77 - HN TYR 77 4.73 +/- 0.55 100.000% *100.0000% (0.25 4.42 75.54) = 100.000% kept Distance limit 4.76 A violated in 0 structures by 0.16 A, kept. Peak 466 (2.64, 8.35, 121.42 ppm): 6 chemical-shift based assignments, quality = 0.346, support = 2.21, residual support = 4.14: O QB ASP- 105 - HN ASP- 105 2.90 +/- 0.20 92.233% * 97.6668% (0.35 10.0 2.21 4.14) = 99.860% kept QB MET 102 - HN ASP- 105 7.90 +/- 0.96 6.093% * 2.0576% (0.29 1.0 0.49 0.02) = 0.139% kept HE3 LYS+ 32 - HN ASP- 105 26.31 +/- 7.78 0.677% * 0.0872% (0.31 1.0 0.02 0.02) = 0.001% QB ASP- 112 - HN ASP- 105 20.56 +/- 1.95 0.315% * 0.0791% (0.28 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - HN ASP- 105 32.46 +/- 8.82 0.289% * 0.0791% (0.28 1.0 0.02 0.02) = 0.000% HB2 ASP- 75 - HN ASP- 105 34.84 +/-11.72 0.393% * 0.0303% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.41 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 = 4.14: O HA ASP- 105 - HN ASP- 105 2.80 +/- 0.10 99.407% * 99.8224% (0.36 10.0 1.93 4.14) = 100.000% kept HA ASP- 112 - HN ASP- 105 23.06 +/- 2.21 0.208% * 0.1033% (0.36 1.0 0.02 0.02) = 0.000% HA THR 42 - HN ASP- 105 26.04 +/- 7.24 0.329% * 0.0168% (0.06 1.0 0.02 0.02) = 0.000% HA TRP 117 - HN ASP- 105 38.37 +/- 4.90 0.057% * 0.0574% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.315, support = 0.224, residual support = 0.203: QB SER 103 - HN ASP- 105 5.65 +/- 0.95 53.925% * 61.4279% (0.32 0.24 0.22) = 93.165% kept HA1 GLY 108 - HN ASP- 105 10.96 +/- 0.57 8.797% * 10.8284% (0.14 0.09 0.02) = 2.679% kept QB SER 95 - HN ASP- 105 18.92 +/- 5.99 13.801% * 4.0185% (0.25 0.02 0.02) = 1.560% kept HD2 PRO 17 - HN ASP- 105 30.73 +/-10.40 6.470% * 5.5710% (0.35 0.02 0.02) = 1.014% kept HA1 GLY 64 - HN ASP- 105 28.39 +/- 7.53 8.947% * 4.0185% (0.25 0.02 0.02) = 1.011% kept HB THR 41 - HN ASP- 105 26.50 +/- 8.68 2.189% * 4.0185% (0.25 0.02 0.02) = 0.247% kept HA VAL 39 - HN ASP- 105 27.50 +/- 8.74 1.083% * 3.5169% (0.22 0.02 0.02) = 0.107% kept HB3 SER 45 - HN ASP- 105 25.39 +/- 7.62 1.569% * 1.3830% (0.09 0.02 0.02) = 0.061% QB SER 113 - HN ASP- 105 23.04 +/- 2.81 1.083% * 1.9173% (0.12 0.02 0.02) = 0.058% HB3 SER 67 - HN ASP- 105 32.38 +/- 8.62 0.963% * 1.9173% (0.12 0.02 0.02) = 0.052% HA LEU 68 - HN ASP- 105 30.78 +/- 8.55 1.173% * 1.3830% (0.09 0.02 0.02) = 0.046% Distance limit 5.38 A violated in 0 structures by 0.40 A, kept. Not enough support, support cutoff is 0.43 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 = 88.2: O HA MET 26 - HN SER 27 2.89 +/- 0.29 91.202% * 99.5839% (0.68 10.0 6.05 88.18) = 99.995% kept HA LEU 71 - HN SER 27 10.32 +/- 1.02 2.408% * 0.0872% (0.60 1.0 0.02 0.02) = 0.002% HA GLU- 94 - HN SER 27 20.74 +/- 6.07 0.804% * 0.0996% (0.68 1.0 0.02 0.02) = 0.001% HA GLU- 3 - HN SER 27 12.61 +/- 0.89 1.532% * 0.0450% (0.31 1.0 0.02 0.02) = 0.001% HA LEU 35 - HN SER 27 11.07 +/- 0.71 1.743% * 0.0310% (0.21 1.0 0.02 0.02) = 0.001% HB THR 62 - HN SER 27 13.63 +/- 1.51 1.488% * 0.0199% (0.14 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN SER 27 23.93 +/- 6.29 0.345% * 0.0768% (0.52 1.0 0.02 0.02) = 0.000% HB THR 85 - HN SER 27 18.42 +/- 0.95 0.386% * 0.0224% (0.15 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN SER 27 57.22 +/-15.01 0.092% * 0.0343% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.10 A, kept. Peak 473 (2.93, 8.96, 121.13 ppm): 11 chemical-shift based assignments, quality = 0.352, support = 4.82, residual support = 47.7: HB2 ASP- 30 - HN SER 27 2.33 +/- 0.60 64.610% * 28.6796% (0.39 2.69 13.45) = 53.413% kept HG2 MET 26 - HN SER 27 3.57 +/- 0.46 25.712% * 62.0193% (0.31 7.35 88.18) = 45.966% kept HB2 ASP- 63 - HN SER 27 9.67 +/- 1.23 3.214% * 4.7579% (0.39 0.45 0.02) = 0.441% kept HE2 LYS+ 33 - HN SER 27 8.83 +/- 1.13 1.724% * 2.9877% (0.62 0.18 0.02) = 0.148% kept HB2 ASP- 70 - HN SER 27 9.33 +/- 0.97 2.995% * 0.2130% (0.39 0.02 0.02) = 0.018% HE3 LYS+ 58 - HN SER 27 15.66 +/- 4.22 0.826% * 0.3375% (0.62 0.02 0.02) = 0.008% HB2 PHE 51 - HN SER 27 17.29 +/- 1.30 0.262% * 0.2585% (0.47 0.02 0.02) = 0.002% HD3 ARG+ 74 - HN SER 27 15.13 +/- 1.42 0.345% * 0.1161% (0.21 0.02 0.02) = 0.001% HB3 TYR 107 - HN SER 27 34.12 +/- 9.57 0.112% * 0.2434% (0.44 0.02 0.02) = 0.001% HB3 PHE 16 - HN SER 27 23.39 +/- 1.04 0.089% * 0.2585% (0.47 0.02 0.02) = 0.001% HB2 ASP- 55 - HN SER 27 23.50 +/- 1.89 0.111% * 0.1284% (0.23 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.676, support = 7.36, residual support = 48.8: O HB3 SER 27 - HN SER 27 2.99 +/- 0.15 80.051% * 84.8677% (0.68 10.0 7.46 50.53) = 96.650% kept HD3 PRO 23 - HN SER 27 5.32 +/- 0.49 15.752% * 14.9357% (0.55 1.0 4.36 0.15) = 3.347% kept HA LYS+ 33 - HN SER 27 9.24 +/- 0.63 2.814% * 0.0384% (0.31 1.0 0.02 0.02) = 0.002% HA2 GLY 76 - HN SER 27 17.10 +/- 0.90 0.458% * 0.0715% (0.57 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN SER 27 15.18 +/- 0.97 0.629% * 0.0450% (0.36 1.0 0.02 0.02) = 0.000% QA GLY 86 - HN SER 27 19.57 +/- 0.97 0.296% * 0.0417% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.54 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 = 6.62, residual support = 88.2: HG3 MET 26 - HN SER 27 2.47 +/- 0.70 98.871% * 95.8713% (0.11 6.62 88.18) = 99.988% kept HB3 ASP- 83 - HN SER 27 19.45 +/- 1.14 0.343% * 1.6823% (0.62 0.02 0.02) = 0.006% HB3 ASP- 54 - HN SER 27 22.91 +/- 3.25 0.296% * 0.8410% (0.31 0.02 0.02) = 0.003% HB3 ASP- 90 - HN SER 27 23.56 +/- 2.52 0.173% * 1.1377% (0.42 0.02 0.02) = 0.002% QB ASP- 15 - HN SER 27 21.24 +/- 1.68 0.317% * 0.4677% (0.17 0.02 0.02) = 0.002% Distance limit 3.95 A violated in 0 structures by 0.01 A, kept. Peak 476 (4.39, 8.96, 121.13 ppm): 9 chemical-shift based assignments, quality = 0.616, support = 1.29, residual support = 11.6: HA ASP- 30 - HN SER 27 5.05 +/- 0.51 52.109% * 57.2517% (0.68 1.29 13.45) = 85.724% kept HA VAL 4 - HN SER 27 9.31 +/- 0.53 8.761% * 30.5867% (0.33 1.40 0.56) = 7.700% kept HB2 SER 67 - HN SER 27 6.88 +/- 1.14 25.409% * 8.6800% (0.11 1.25 0.02) = 6.337% kept HA ASP- 70 - HN SER 27 11.34 +/- 0.79 4.572% * 0.8661% (0.66 0.02 0.02) = 0.114% kept HA1 GLY 59 - HN SER 27 13.99 +/- 3.29 3.727% * 0.4024% (0.31 0.02 0.02) = 0.043% HA LYS+ 58 - HN SER 27 16.44 +/- 2.99 1.935% * 0.7496% (0.57 0.02 0.02) = 0.042% HA ARG+ 110 - HN SER 27 40.93 +/-11.97 0.880% * 0.8490% (0.65 0.02 0.02) = 0.021% HA GLN 56 - HN SER 27 20.77 +/- 1.78 0.758% * 0.4369% (0.33 0.02 0.02) = 0.010% HB THR 42 - HN SER 27 15.67 +/- 1.52 1.849% * 0.1776% (0.14 0.02 0.02) = 0.009% Distance limit 4.26 A violated in 0 structures by 0.51 A, kept. Peak 477 (2.19, 8.96, 121.13 ppm): 12 chemical-shift based assignments, quality = 0.674, support = 5.86, residual support = 79.2: HB2 MET 26 - HN SER 27 3.41 +/- 0.55 52.719% * 66.4734% (0.68 6.35 88.18) = 89.496% kept HG LEU 68 - HN SER 27 6.33 +/- 1.30 13.444% * 20.9324% (0.68 2.00 2.93) = 7.187% kept HB2 LEU 68 - HN SER 27 6.65 +/- 1.31 11.908% * 7.4917% (0.65 0.75 2.93) = 2.278% kept HG2 PRO 23 - HN SER 27 6.25 +/- 0.84 10.166% * 3.8594% (0.17 1.47 0.15) = 1.002% kept HG2 GLU- 3 - HN SER 27 11.09 +/- 1.34 2.103% * 0.2112% (0.69 0.02 0.02) = 0.011% QG GLU- 98 - HN SER 27 18.65 +/- 5.75 1.520% * 0.1691% (0.55 0.02 0.02) = 0.007% HG3 GLU- 36 - HN SER 27 12.42 +/- 1.19 1.399% * 0.1366% (0.44 0.02 0.02) = 0.005% HB ILE 48 - HN SER 27 9.54 +/- 1.40 4.051% * 0.0470% (0.15 0.02 0.02) = 0.005% HB2 GLU- 36 - HN SER 27 11.96 +/- 1.23 1.504% * 0.0868% (0.28 0.02 0.02) = 0.003% HG3 GLU- 19 - HN SER 27 17.83 +/- 0.90 0.422% * 0.1998% (0.65 0.02 0.02) = 0.002% QG GLU- 89 - HN SER 27 18.78 +/- 1.52 0.363% * 0.2093% (0.68 0.02 0.02) = 0.002% QG GLU- 101 - HN SER 27 22.15 +/- 5.60 0.401% * 0.1832% (0.60 0.02 0.02) = 0.002% Distance limit 4.12 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 13.33 +/- 1.23 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.32 A violated in 20 structures by 9.00 A, eliminated. Peak unassigned. Peak 479 (4.68, 8.96, 121.13 ppm): 7 chemical-shift based assignments, quality = 0.679, support = 6.17, residual support = 50.4: O HA SER 27 - HN SER 27 2.90 +/- 0.04 75.160% * 98.5695% (0.68 10.0 6.19 50.53) = 99.664% kept HA SER 67 - HN SER 27 5.30 +/- 1.10 20.813% * 1.1921% (0.15 1.0 1.08 0.02) = 0.334% kept HA ASP- 63 - HN SER 27 10.95 +/- 0.92 1.394% * 0.0484% (0.33 1.0 0.02 0.02) = 0.001% HA LEU 61 - HN SER 27 11.42 +/- 2.44 1.833% * 0.0221% (0.15 1.0 0.02 0.02) = 0.001% HA MET 18 - HN SER 27 18.44 +/- 0.98 0.305% * 0.0941% (0.65 1.0 0.02 0.02) = 0.000% HA ASN 88 - HN SER 27 23.14 +/- 1.58 0.158% * 0.0603% (0.42 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN SER 27 18.27 +/- 2.07 0.338% * 0.0135% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.77 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 = 6.6, residual support = 87.9: HB3 MET 26 - HN SER 27 2.71 +/- 0.80 78.258% * 95.6695% (0.66 6.62 88.18) = 99.677% kept HB3 LYS+ 34 - HN SER 27 6.66 +/- 0.84 9.274% * 2.2279% (0.55 0.19 0.02) = 0.275% kept HB2 LYS+ 33 - HN SER 27 7.73 +/- 0.85 5.094% * 0.4640% (0.12 0.18 0.02) = 0.031% HB ILE 9 - HN SER 27 14.76 +/- 1.98 1.152% * 0.2763% (0.63 0.02 0.02) = 0.004% HG3 MET 46 - HN SER 27 13.58 +/- 2.14 1.180% * 0.2173% (0.50 0.02 0.02) = 0.003% HB2 GLU- 19 - HN SER 27 16.85 +/- 1.15 0.576% * 0.2986% (0.68 0.02 0.02) = 0.002% HG3 GLU- 60 - HN SER 27 14.10 +/- 1.62 1.076% * 0.1575% (0.36 0.02 0.02) = 0.002% QG MET 102 - HN SER 27 22.81 +/- 6.66 0.375% * 0.2933% (0.67 0.02 0.02) = 0.001% HB ILE 79 - HN SER 27 12.13 +/- 0.98 1.579% * 0.0666% (0.15 0.02 0.02) = 0.001% HG2 PRO 17 - HN SER 27 21.23 +/- 1.76 0.261% * 0.1694% (0.39 0.02 0.02) = 0.001% QB MET 18 - HN SER 27 15.03 +/- 1.09 0.754% * 0.0405% (0.09 0.02 0.02) = 0.000% QB LYS+ 99 - HN SER 27 20.12 +/- 5.75 0.388% * 0.0666% (0.15 0.02 0.02) = 0.000% HB VAL 114 - HN SER 27 51.84 +/-14.06 0.033% * 0.0524% (0.12 0.02 0.02) = 0.000% Distance limit 4.36 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 = 3.28, residual support = 13.4: T HN ASP- 30 - HN SER 27 3.58 +/- 0.26 85.508% * 96.9401% (0.66 10.00 3.29 13.45) = 99.796% kept HN LEU 35 - HN SER 27 8.83 +/- 0.72 5.962% * 2.7965% (0.55 1.00 0.70 0.02) = 0.201% kept HN LEU 71 - HN SER 27 8.82 +/- 0.63 6.296% * 0.0199% (0.14 1.00 0.02 0.02) = 0.002% HN PHE 91 - HN SER 27 22.06 +/- 2.67 0.503% * 0.0871% (0.60 1.00 0.02 0.02) = 0.001% HN ASP- 54 - HN SER 27 20.63 +/- 2.46 0.567% * 0.0690% (0.47 1.00 0.02 0.02) = 0.000% HN LYS+ 92 - HN SER 27 21.56 +/- 4.00 1.030% * 0.0224% (0.15 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN SER 27 50.69 +/-13.96 0.134% * 0.0650% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 4.58 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 = 0.658, support = 6.73, residual support = 87.5: HN MET 26 - HN SER 27 4.36 +/- 0.45 79.831% * 96.1994% (0.66 6.77 88.18) = 99.180% kept HN LYS+ 66 - HN SER 27 7.22 +/- 0.61 18.426% * 3.4317% (0.09 1.72 1.41) = 0.817% kept HE21 GLN 49 - HN SER 27 16.89 +/- 1.59 1.582% * 0.1667% (0.39 0.02 0.02) = 0.003% HZ2 TRP 117 - HN SER 27 61.43 +/-14.78 0.160% * 0.2022% (0.47 0.02 0.02) = 0.000% Distance limit 4.86 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 11.27 +/- 0.99 100.000% *100.0000% (0.57 10.00 0.02 0.02) = 100.000% kept Distance limit 4.69 A violated in 20 structures by 6.58 A, eliminated. Peak unassigned. Peak 484 (1.84, 8.96, 121.13 ppm): 9 chemical-shift based assignments, quality = 0.618, support = 0.503, residual support = 0.02: HG2 LYS+ 32 - HN SER 27 6.86 +/- 0.75 33.714% * 55.7794% (0.66 0.56 0.02) = 81.208% kept HB2 LEU 35 - HN SER 27 10.43 +/- 1.11 10.139% * 18.6815% (0.42 0.30 0.02) = 8.180% kept HG LEU 35 - HN SER 27 10.54 +/- 1.40 10.245% * 18.1329% (0.42 0.29 0.02) = 8.023% kept QB LYS+ 32 - HN SER 27 7.83 +/- 0.67 22.740% * 1.3356% (0.44 0.02 0.02) = 1.311% kept HB2 LEU 50 - HN SER 27 11.99 +/- 2.05 8.440% * 2.0600% (0.68 0.02 0.02) = 0.751% kept HB3 MET 46 - HN SER 27 12.96 +/- 1.11 5.240% * 0.8488% (0.28 0.02 0.02) = 0.192% kept HB2 LYS+ 58 - HN SER 27 14.65 +/- 3.16 6.296% * 0.5740% (0.19 0.02 0.02) = 0.156% kept HB VAL 82 - HN SER 27 17.70 +/- 1.12 2.019% * 1.3356% (0.44 0.02 0.02) = 0.116% kept HG3 PRO 17 - HN SER 27 21.17 +/- 1.82 1.168% * 1.2522% (0.42 0.02 0.02) = 0.063% Distance limit 5.05 A violated in 2 structures by 1.08 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 485 (8.31, 8.96, 121.13 ppm): 6 chemical-shift based assignments, quality = 0.471, support = 6.07, residual support = 44.4: T HN LEU 28 - HN SER 27 4.34 +/- 0.18 93.236% * 99.5935% (0.47 10.00 6.07 44.43) = 99.993% kept HN VAL 39 - HN SER 27 14.83 +/- 0.81 2.472% * 0.1108% (0.52 1.00 0.02 0.02) = 0.003% HN MET 102 - HN SER 27 24.46 +/- 6.69 1.230% * 0.1338% (0.63 1.00 0.02 0.02) = 0.002% HN GLN 56 - HN SER 27 20.09 +/- 2.13 1.145% * 0.0763% (0.36 1.00 0.02 0.02) = 0.001% HN SER 103 - HN SER 27 26.23 +/- 6.47 0.915% * 0.0495% (0.23 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN SER 27 20.82 +/- 2.13 1.002% * 0.0362% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 4.76 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 = 0.798, support = 3.78, residual support = 35.3: O QB MET 18 - HN MET 18 2.60 +/- 0.27 63.497% * 82.0844% (0.82 10.0 3.72 35.23) = 94.955% kept HB ILE 9 - HN MET 18 4.54 +/- 1.15 21.480% * 12.0274% (0.48 1.0 5.00 36.38) = 4.707% kept HB2 GLU- 19 - HN MET 18 6.98 +/- 0.17 3.418% * 5.1718% (0.25 1.0 4.06 45.65) = 0.322% kept HB ILE 79 - HN MET 18 6.38 +/- 0.80 5.278% * 0.0897% (0.89 1.0 0.02 0.02) = 0.009% QB LYS+ 99 - HN MET 18 19.29 +/- 7.28 1.798% * 0.0897% (0.89 1.0 0.02 0.02) = 0.003% HG3 MET 46 - HN MET 18 11.39 +/- 1.93 1.220% * 0.0699% (0.70 1.0 0.02 0.02) = 0.002% HB3 LYS+ 34 - HN MET 18 13.02 +/- 1.95 0.651% * 0.0629% (0.62 1.0 0.02 0.02) = 0.001% HG3 GLN 49 - HN MET 18 12.05 +/- 1.32 0.729% * 0.0446% (0.44 1.0 0.02 0.02) = 0.001% QG MET 96 - HN MET 18 19.96 +/- 5.03 0.484% * 0.0629% (0.62 1.0 0.02 0.02) = 0.001% HG3 GLU- 60 - HN MET 18 15.35 +/- 1.75 0.346% * 0.0845% (0.84 1.0 0.02 0.02) = 0.001% HB VAL 97 - HN MET 18 20.88 +/- 5.74 0.399% * 0.0699% (0.70 1.0 0.02 0.02) = 0.001% QG MET 102 - HN MET 18 22.32 +/- 8.00 0.371% * 0.0376% (0.37 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 18 15.70 +/- 1.34 0.313% * 0.0181% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN MET 18 52.72 +/-13.01 0.016% * 0.0866% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.532, support = 3.99, residual support = 16.0: O HA PRO 17 - HN MET 18 2.26 +/- 0.07 66.506% * 67.4572% (0.59 10.0 3.97 11.63) = 81.581% kept O HA MET 18 - HN MET 18 2.91 +/- 0.02 31.467% * 32.1847% (0.28 10.0 4.05 35.23) = 18.416% kept HA ASP- 15 - HN MET 18 8.61 +/- 0.82 1.311% * 0.0508% (0.44 1.0 0.02 0.02) = 0.001% HA ARG+ 47 - HN MET 18 13.26 +/- 1.58 0.400% * 0.1006% (0.88 1.0 0.02 0.02) = 0.001% HA LEU 61 - HN MET 18 16.77 +/- 1.74 0.185% * 0.1034% (0.90 1.0 0.02 0.02) = 0.000% HA SER 67 - HN MET 18 18.63 +/- 1.50 0.131% * 0.1034% (0.90 1.0 0.02 0.02) = 0.000% Distance limit 3.07 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 = 3.72, residual support = 35.2: QG MET 18 - HN MET 18 3.32 +/- 0.76 82.130% * 98.7260% (0.70 3.72 35.23) = 99.968% kept HB3 HIS 80 - HN MET 18 8.29 +/- 1.65 13.149% * 0.1071% (0.14 0.02 0.02) = 0.017% HB3 TYR 5 - HN MET 18 12.23 +/- 0.66 2.138% * 0.2142% (0.28 0.02 0.02) = 0.006% HB3 ASP- 44 - HN MET 18 17.86 +/- 2.09 0.745% * 0.5303% (0.70 0.02 0.02) = 0.005% HB2 ASP- 90 - HN MET 18 18.45 +/- 2.74 0.664% * 0.2852% (0.37 0.02 0.02) = 0.002% HB3 ASP- 93 - HN MET 18 19.13 +/- 3.83 1.174% * 0.1373% (0.18 0.02 0.02) = 0.002% Distance limit 4.07 A violated in 0 structures by 0.01 A, kept. Peak 490 (1.82, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.775, support = 0.02, residual support = 0.02: HG LEU 35 - HN MET 18 9.13 +/- 3.68 33.157% * 23.4649% (0.82 0.02 0.02) = 38.454% kept HB2 LEU 35 - HN MET 18 9.98 +/- 3.32 24.042% * 23.4649% (0.82 0.02 0.02) = 27.883% kept HB3 MET 46 - HN MET 18 11.68 +/- 1.78 16.086% * 25.9327% (0.90 0.02 0.02) = 20.618% kept HB2 LEU 50 - HN MET 18 11.95 +/- 1.57 15.679% * 9.8197% (0.34 0.02 0.02) = 7.610% kept HG2 LYS+ 32 - HN MET 18 14.42 +/- 2.86 7.284% * 12.7355% (0.44 0.02 0.02) = 4.585% kept QB GLU- 3 - HN MET 18 18.14 +/- 0.64 3.752% * 4.5822% (0.16 0.02 0.02) = 0.850% kept Distance limit 4.14 A violated in 19 structures by 3.15 A, eliminated. Peak unassigned. Peak 491 (1.03, 8.86, 121.01 ppm): 7 chemical-shift based assignments, quality = 0.907, support = 6.97, residual support = 25.8: QG2 THR 10 - HN MET 18 6.89 +/- 1.36 37.250% * 99.4285% (0.91 6.97 25.86) = 99.864% kept QG1 VAL 38 - HN MET 18 8.37 +/- 3.66 32.411% * 0.0794% (0.25 0.02 0.02) = 0.069% QG2 THR 62 - HN MET 18 15.09 +/- 1.48 3.436% * 0.2074% (0.66 0.02 0.02) = 0.019% QG1 VAL 43 - HN MET 18 10.04 +/- 2.43 12.547% * 0.0565% (0.18 0.02 0.02) = 0.019% QG2 THR 106 - HN MET 18 27.79 +/- 9.16 4.229% * 0.1281% (0.41 0.02 0.02) = 0.015% HB3 LEU 50 - HN MET 18 12.76 +/- 1.09 6.298% * 0.0500% (0.16 0.02 0.02) = 0.008% QD2 LEU 71 - HN MET 18 15.12 +/- 1.15 3.829% * 0.0500% (0.16 0.02 0.02) = 0.005% Distance limit 4.37 A violated in 15 structures by 2.54 A, eliminated. Peak unassigned. Peak 492 (5.02, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.75, residual support = 5.77: HA PHE 16 - HN MET 18 6.22 +/- 0.30 24.549% * 89.2298% (0.79 3.21 7.77) = 72.941% kept HA GLU- 8 - HN MET 18 3.80 +/- 1.28 75.451% * 10.7702% (0.20 1.51 0.39) = 27.059% kept Distance limit 4.80 A violated in 0 structures by 0.04 A, kept. Peak 493 (9.12, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.515, support = 6.01, residual support = 36.3: T HN ILE 9 - HN MET 18 3.18 +/- 1.19 94.396% * 98.6681% (0.52 10.00 6.02 36.38) = 99.920% kept T HN ILE 48 - HN MET 18 12.93 +/- 1.32 5.604% * 1.3319% (0.70 10.00 0.02 0.02) = 0.080% Distance limit 4.30 A violated in 1 structures by 0.14 A, kept. Peak 494 (0.85, 8.86, 121.01 ppm): 12 chemical-shift based assignments, quality = 0.857, support = 5.62, residual support = 34.7: QD1 ILE 9 - HN MET 18 4.03 +/- 1.32 34.220% * 32.3211% (0.91 5.14 36.38) = 48.033% kept QG2 ILE 9 - HN MET 18 4.66 +/- 0.98 23.962% * 34.6408% (0.88 5.70 36.38) = 36.049% kept QG2 THR 10 - HN MET 18 6.89 +/- 1.36 11.343% * 31.9797% (0.66 6.97 25.86) = 15.753% kept QD1 LEU 7 - HN MET 18 7.87 +/- 0.53 5.111% * 0.2597% (0.31 0.12 0.02) = 0.058% QG2 ILE 79 - HN MET 18 6.12 +/- 0.90 13.174% * 0.0915% (0.66 0.02 0.02) = 0.052% QG2 VAL 39 - HN MET 18 10.06 +/- 2.72 3.481% * 0.1192% (0.86 0.02 0.02) = 0.018% QD1 LEU 68 - HN MET 18 11.30 +/- 1.41 1.930% * 0.1163% (0.84 0.02 0.02) = 0.010% QD1 LEU 50 - HN MET 18 11.16 +/- 1.41 2.326% * 0.0713% (0.52 0.02 0.02) = 0.007% QD2 LEU 37 - HN MET 18 12.04 +/- 2.30 1.470% * 0.1093% (0.79 0.02 0.02) = 0.007% QG2 VAL 84 - HN MET 18 12.78 +/- 1.48 1.602% * 0.0963% (0.70 0.02 0.02) = 0.007% QG1 VAL 84 - HN MET 18 14.42 +/- 1.50 0.945% * 0.1235% (0.89 0.02 0.02) = 0.005% HG LEU 71 - HN MET 18 17.84 +/- 1.25 0.435% * 0.0713% (0.52 0.02 0.02) = 0.001% Distance limit 5.01 A violated in 0 structures by 0.02 A, kept. Peak 495 (4.83, 8.86, 121.01 ppm): 5 chemical-shift based assignments, quality = 0.632, support = 2.53, residual support = 25.1: HA THR 10 - HN MET 18 5.98 +/- 1.70 53.694% * 87.6417% (0.62 2.60 25.86) = 97.108% kept HA ASN 12 - HN MET 18 11.08 +/- 1.67 11.164% * 11.6107% (0.91 0.24 0.02) = 2.675% kept HA ILE 79 - HN MET 18 8.06 +/- 0.91 25.075% * 0.3348% (0.31 0.02 0.02) = 0.173% kept HA GLN 49 - HN MET 18 12.22 +/- 1.24 7.141% * 0.2185% (0.20 0.02 0.02) = 0.032% HA ASP- 54 - HN MET 18 17.81 +/- 2.12 2.925% * 0.1942% (0.18 0.02 0.02) = 0.012% Distance limit 4.74 A violated in 9 structures by 1.27 A, kept. Peak 498 (1.49, 8.86, 121.01 ppm): 7 chemical-shift based assignments, quality = 0.66, support = 2.99, residual support = 36.0: HG12 ILE 9 - HN MET 18 4.59 +/- 0.89 66.331% * 89.6963% (0.66 3.02 36.38) = 99.082% kept HB2 LYS+ 21 - HN MET 18 11.50 +/- 0.86 5.741% * 7.5712% (0.73 0.23 0.02) = 0.724% kept HB3 ARG+ 47 - HN MET 18 13.09 +/- 2.09 4.995% * 0.7346% (0.82 0.02 0.02) = 0.061% HG12 ILE 79 - HN MET 18 8.50 +/- 1.00 14.751% * 0.2277% (0.25 0.02 0.02) = 0.056% HB3 LYS+ 58 - HN MET 18 14.38 +/- 1.04 2.796% * 0.7520% (0.84 0.02 0.02) = 0.035% QG LYS+ 33 - HN MET 18 15.15 +/- 1.84 2.263% * 0.7905% (0.88 0.02 0.02) = 0.030% QD LYS+ 32 - HN MET 18 14.16 +/- 2.73 3.123% * 0.2277% (0.25 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.05 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 17.53 +/- 1.64 100.000% *100.0000% (0.89 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 12.03 A, eliminated. Peak unassigned. Peak 500 (2.48, 8.25, 120.77 ppm): 5 chemical-shift based assignments, quality = 0.796, support = 3.42, residual support = 31.4: O HB3 ASP- 90 - HN ASP- 90 2.93 +/- 0.39 88.484% * 99.7497% (0.80 10.0 3.42 31.41) = 99.993% kept QB ASP- 15 - HN ASP- 90 12.33 +/- 3.26 4.020% * 0.1090% (0.87 1.0 0.02 0.02) = 0.005% HB3 ASP- 83 - HN ASP- 90 8.23 +/- 1.67 6.620% * 0.0172% (0.14 1.0 0.02 0.02) = 0.001% HB3 ASP- 54 - HN ASP- 90 24.50 +/- 3.08 0.201% * 0.1090% (0.87 1.0 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ASP- 90 19.10 +/- 3.06 0.676% * 0.0151% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.856, support = 3.95, residual support = 31.4: O HA ASP- 90 - HN ASP- 90 2.56 +/- 0.29 78.800% * 99.4256% (0.86 10.0 3.95 31.41) = 99.981% kept HB THR 11 - HN ASP- 90 11.12 +/- 2.93 6.767% * 0.0708% (0.61 1.0 0.02 0.02) = 0.006% HA ALA 13 - HN ASP- 90 10.16 +/- 2.88 4.414% * 0.0583% (0.50 1.0 0.02 0.02) = 0.003% HA THR 62 - HN ASP- 90 15.69 +/- 3.74 2.772% * 0.0894% (0.77 1.0 0.02 0.02) = 0.003% HA ASP- 93 - HN ASP- 90 10.04 +/- 1.31 1.857% * 0.0861% (0.74 1.0 0.02 0.02) = 0.002% HA THR 14 - HN ASP- 90 12.48 +/- 2.89 1.331% * 0.1028% (0.89 1.0 0.02 0.02) = 0.002% HA MET 96 - HN ASP- 90 15.54 +/- 3.48 1.228% * 0.0951% (0.82 1.0 0.02 0.02) = 0.001% HA ASP- 44 - HN ASP- 90 14.71 +/- 2.77 1.543% * 0.0229% (0.20 1.0 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 90 16.74 +/- 3.92 1.194% * 0.0286% (0.25 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 90 26.22 +/- 2.04 0.096% * 0.0204% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.89 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 = 3.42, residual support = 15.9: O HA GLU- 89 - HN ASP- 90 3.06 +/- 0.36 66.812% * 94.4994% (0.40 10.0 3.44 16.02) = 99.380% kept HA LYS+ 92 - HN ASP- 90 7.24 +/- 0.91 7.396% * 3.2725% (0.27 1.0 1.01 0.24) = 0.381% kept HA THR 85 - HN ASP- 90 9.70 +/- 2.48 10.308% * 1.3881% (0.89 1.0 0.13 0.02) = 0.225% kept HA VAL 84 - HN ASP- 90 7.97 +/- 2.13 11.133% * 0.0469% (0.20 1.0 0.02 0.02) = 0.008% HB THR 14 - HN ASP- 90 12.89 +/- 2.53 1.239% * 0.0791% (0.33 1.0 0.02 0.02) = 0.002% HA LYS+ 99 - HN ASP- 90 16.11 +/- 5.10 1.229% * 0.0651% (0.27 1.0 0.02 0.02) = 0.001% HA GLU- 98 - HN ASP- 90 15.51 +/- 4.26 1.154% * 0.0586% (0.25 1.0 0.02 0.02) = 0.001% HA LEU 37 - HN ASP- 90 18.54 +/- 3.56 0.472% * 0.0945% (0.40 1.0 0.02 0.02) = 0.001% HA1 GLY 76 - HN ASP- 90 25.47 +/- 1.57 0.127% * 0.1828% (0.77 1.0 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 90 32.17 +/- 2.63 0.062% * 0.1761% (0.74 1.0 0.02 0.02) = 0.000% HB THR 2 - HN ASP- 90 34.81 +/- 2.58 0.048% * 0.0651% (0.27 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 90 58.64 +/-11.28 0.021% * 0.0719% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.365, support = 0.02, residual support = 0.02: HA ASP- 52 - HN ASP- 90 22.27 +/- 1.70 39.593% * 77.3235% (0.47 0.02 0.02) = 69.088% kept HA ASP- 63 - HN ASP- 90 18.73 +/- 3.68 60.407% * 22.6765% (0.14 0.02 0.02) = 30.912% kept Distance limit 4.87 A violated in 20 structures by 12.62 A, eliminated. Peak unassigned. Peak 507 (8.49, 8.25, 120.77 ppm): 4 chemical-shift based assignments, quality = 0.277, support = 4.58, residual support = 15.9: T HN GLU- 89 - HN ASP- 90 2.90 +/- 0.46 90.770% * 91.7785% (0.27 10.00 4.61 16.02) = 99.278% kept HN ASN 12 - HN ASP- 90 9.42 +/- 2.13 7.857% * 7.6658% (0.68 1.00 0.67 0.02) = 0.718% kept HN GLU- 60 - HN ASP- 90 15.27 +/- 2.40 1.095% * 0.2813% (0.84 1.00 0.02 0.02) = 0.004% HN LEU 68 - HN ASP- 90 23.52 +/- 1.95 0.279% * 0.2745% (0.82 1.00 0.02 0.02) = 0.001% Distance limit 3.89 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 = 0.677, support = 3.43, residual support = 16.0: QG GLU- 89 - HN ASP- 90 4.12 +/- 0.57 78.708% * 94.4947% (0.68 3.44 16.02) = 99.832% kept QG GLU- 101 - HN ASP- 90 17.06 +/- 6.00 6.279% * 0.6800% (0.84 0.02 0.02) = 0.057% QG GLU- 98 - HN ASP- 90 14.02 +/- 3.58 4.166% * 0.7047% (0.87 0.02 0.02) = 0.039% HB2 GLU- 36 - HN ASP- 90 16.31 +/- 3.58 3.125% * 0.6447% (0.80 0.02 0.02) = 0.027% HB ILE 48 - HN ASP- 90 14.79 +/- 1.82 2.382% * 0.4938% (0.61 0.02 0.02) = 0.016% HG3 GLU- 19 - HN ASP- 90 22.44 +/- 3.08 0.795% * 0.6236% (0.77 0.02 0.02) = 0.007% HG LEU 68 - HN ASP- 90 21.57 +/- 2.63 0.820% * 0.5494% (0.68 0.02 0.02) = 0.006% HB2 LEU 68 - HN ASP- 90 23.13 +/- 2.34 0.621% * 0.6236% (0.77 0.02 0.02) = 0.005% HG3 GLU- 36 - HN ASP- 90 17.38 +/- 3.37 2.279% * 0.1423% (0.18 0.02 0.02) = 0.004% HB2 MET 26 - HN ASP- 90 23.59 +/- 2.20 0.541% * 0.5494% (0.68 0.02 0.02) = 0.004% HG2 GLU- 3 - HN ASP- 90 28.71 +/- 2.12 0.283% * 0.4938% (0.61 0.02 0.02) = 0.002% Distance limit 5.11 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 = 3.68, residual support = 20.3: QD PHE 91 - HN ASP- 90 4.45 +/- 0.70 99.891% * 98.6807% (0.33 3.68 20.33) = 99.999% kept HD1 TRP 117 - HN ASP- 90 57.27 +/-10.60 0.109% * 1.3193% (0.82 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 510 (2.02, 7.84, 121.02 ppm): 14 chemical-shift based assignments, quality = 0.458, support = 3.26, residual support = 35.8: O HB VAL 97 - HN VAL 97 3.15 +/- 0.37 53.513% * 87.3146% (0.46 10.0 3.33 37.07) = 95.962% kept QG MET 96 - HN VAL 97 4.12 +/- 0.36 26.043% * 6.5330% (0.40 1.0 1.71 5.50) = 3.494% kept QB LYS+ 99 - HN VAL 97 7.34 +/- 0.71 4.908% * 5.1480% (0.66 1.0 0.83 0.02) = 0.519% kept QG MET 102 - HN VAL 97 12.65 +/- 3.46 10.132% * 0.0710% (0.37 1.0 0.02 0.02) = 0.015% QB MET 18 - HN VAL 97 18.48 +/- 5.56 0.969% * 0.1081% (0.57 1.0 0.02 0.02) = 0.002% HG3 MET 46 - HN VAL 97 15.82 +/- 4.00 0.775% * 0.1171% (0.62 1.0 0.02 0.02) = 0.002% HG3 GLU- 60 - HN VAL 97 17.28 +/- 4.57 0.593% * 0.1323% (0.70 1.0 0.02 0.02) = 0.002% HB3 LYS+ 34 - HN VAL 97 19.75 +/- 6.04 0.548% * 0.1081% (0.57 1.0 0.02 0.02) = 0.001% HB ILE 9 - HN VAL 97 19.52 +/- 4.97 0.505% * 0.0873% (0.46 1.0 0.02 0.02) = 0.001% HB2 GLU- 19 - HN VAL 97 23.61 +/- 6.59 0.790% * 0.0507% (0.27 1.0 0.02 0.02) = 0.001% HB ILE 79 - HN VAL 97 19.87 +/- 3.82 0.291% * 0.1246% (0.66 1.0 0.02 0.02) = 0.001% HG3 GLN 49 - HN VAL 97 18.39 +/- 3.98 0.400% * 0.0507% (0.27 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN VAL 97 21.27 +/- 6.69 0.506% * 0.0375% (0.20 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN VAL 97 44.66 +/- 7.49 0.027% * 0.1171% (0.62 1.0 0.02 0.02) = 0.000% Distance limit 3.80 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 = 3.34, residual support = 37.0: QG1 VAL 97 - HN VAL 97 2.71 +/- 0.48 91.764% * 93.8740% (0.27 3.34 37.07) = 99.923% kept QG2 VAL 38 - HN VAL 97 16.17 +/- 5.48 1.595% * 1.4983% (0.71 0.02 0.02) = 0.028% QG1 VAL 39 - HN VAL 97 15.76 +/- 5.35 3.742% * 0.5623% (0.27 0.02 0.02) = 0.024% QG2 THR 10 - HN VAL 97 14.80 +/- 2.36 0.855% * 1.2540% (0.59 0.02 0.02) = 0.012% QG1 VAL 73 - HN VAL 97 17.68 +/- 4.33 0.923% * 0.5623% (0.27 0.02 0.02) = 0.006% QD1 LEU 7 - HN VAL 97 18.01 +/- 3.91 0.558% * 0.6160% (0.29 0.02 0.02) = 0.004% QD1 LEU 50 - HN VAL 97 18.35 +/- 3.92 0.501% * 0.3336% (0.16 0.02 0.02) = 0.002% QG1 VAL 114 - HN VAL 97 37.04 +/- 6.24 0.061% * 1.2996% (0.62 0.02 0.02) = 0.001% Distance limit 3.70 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 = 0.508, support = 0.02, residual support = 0.02: HA MET 102 - HN VAL 97 13.42 +/- 2.88 30.845% * 33.4203% (0.62 0.02 0.02) = 46.791% kept HA ASP- 44 - HN VAL 97 16.60 +/- 6.01 20.597% * 30.8508% (0.57 0.02 0.02) = 28.842% kept HA ALA 13 - HN VAL 97 18.83 +/- 3.50 14.590% * 15.8393% (0.29 0.02 0.02) = 10.490% kept HA TYR 77 - HN VAL 97 24.17 +/- 5.09 11.966% * 13.1422% (0.24 0.02 0.02) = 7.138% kept HA THR 62 - HN VAL 97 17.10 +/- 6.90 22.002% * 6.7474% (0.12 0.02 0.02) = 6.739% kept Distance limit 3.49 A violated in 19 structures by 6.63 A, eliminated. Peak unassigned. Peak 515 (8.40, 7.84, 121.02 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 3.15, residual support = 15.8: T HN GLU- 98 - HN VAL 97 4.23 +/- 0.38 49.684% * 96.0897% (0.70 10.00 3.18 16.25) = 96.610% kept HN SER 95 - HN VAL 97 4.57 +/- 1.08 45.443% * 3.6834% (0.22 1.00 2.46 1.72) = 3.387% kept HN LEU 50 - HN VAL 97 19.44 +/- 4.13 0.680% * 0.0588% (0.43 1.00 0.02 0.02) = 0.001% HN ASP- 104 - HN VAL 97 16.73 +/- 4.26 2.663% * 0.0131% (0.10 1.00 0.02 0.02) = 0.001% HN ALA 13 - HN VAL 97 17.74 +/- 3.20 1.127% * 0.0270% (0.20 1.00 0.02 0.02) = 0.001% HN ARG+ 110 - HN VAL 97 32.17 +/- 5.63 0.158% * 0.0917% (0.67 1.00 0.02 0.02) = 0.000% HN VAL 4 - HN VAL 97 27.41 +/- 5.86 0.246% * 0.0364% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 4.35 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 = 3.3, residual support = 37.1: O HA VAL 97 - HN VAL 97 2.78 +/- 0.23 99.086% * 99.8306% (0.68 10.0 3.30 37.07) = 99.999% kept HA1 GLY 53 - HN VAL 97 25.32 +/- 6.93 0.874% * 0.1025% (0.70 1.0 0.02 0.02) = 0.001% HA VAL 114 - HN VAL 97 44.70 +/- 7.47 0.039% * 0.0669% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 4.11 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 = 0.439, support = 0.02, residual support = 0.02: HA LYS+ 58 - HN VAL 97 22.30 +/- 5.72 14.799% * 14.0234% (0.49 0.02 0.02) = 21.289% kept HA ALA 65 - HN VAL 97 20.61 +/- 8.62 12.545% * 13.2067% (0.46 0.02 0.02) = 16.996% kept HA VAL 4 - HN VAL 97 25.17 +/- 5.73 8.023% * 19.7021% (0.68 0.02 0.02) = 16.215% kept HB2 SER 67 - HN VAL 97 24.22 +/- 5.97 5.936% * 18.3090% (0.64 0.02 0.02) = 11.148% kept HA ASN 29 - HN VAL 97 17.55 +/- 7.48 18.909% * 5.6762% (0.20 0.02 0.02) = 11.010% kept HA ASP- 30 - HN VAL 97 19.19 +/- 7.76 14.717% * 5.6762% (0.20 0.02 0.02) = 8.569% kept HA ARG+ 110 - HN VAL 97 33.08 +/- 5.69 5.810% * 10.7409% (0.37 0.02 0.02) = 6.401% kept HA LYS+ 66 - HN VAL 97 22.33 +/- 7.19 7.486% * 4.5451% (0.16 0.02 0.02) = 3.490% kept HA ASP- 70 - HN VAL 97 24.65 +/- 6.26 5.658% * 4.5451% (0.16 0.02 0.02) = 2.638% kept HA LYS+ 69 - HN VAL 97 24.50 +/- 5.78 6.117% * 3.5753% (0.12 0.02 0.02) = 2.244% kept Distance limit 5.50 A violated in 16 structures by 7.32 A, eliminated. Peak unassigned. Peak 520 (8.17, 7.84, 121.02 ppm): 10 chemical-shift based assignments, quality = 0.617, support = 3.52, residual support = 5.23: HN MET 96 - HN VAL 97 2.90 +/- 0.51 73.313% * 74.6794% (0.62 3.65 5.50) = 94.999% kept HN LYS+ 99 - HN VAL 97 5.81 +/- 0.53 12.414% * 22.9018% (0.66 1.05 0.02) = 4.933% kept HN GLY 64 - HN VAL 97 18.37 +/- 7.42 6.436% * 0.2673% (0.40 0.02 0.02) = 0.030% HN GLY 87 - HN VAL 97 15.47 +/- 5.34 3.534% * 0.2864% (0.43 0.02 0.02) = 0.018% HN GLY 86 - HN VAL 97 15.89 +/- 5.37 2.726% * 0.2673% (0.40 0.02 0.02) = 0.013% HN LEU 31 - HN VAL 97 18.93 +/- 6.50 1.034% * 0.2484% (0.37 0.02 0.02) = 0.004% HN TYR 107 - HN VAL 97 24.04 +/- 5.45 0.300% * 0.3781% (0.57 0.02 0.02) = 0.002% HN GLY 108 - HN VAL 97 26.94 +/- 5.39 0.167% * 0.4359% (0.66 0.02 0.02) = 0.001% HN SER 113 - HN VAL 97 40.98 +/- 6.56 0.044% * 0.3055% (0.46 0.02 0.02) = 0.000% HN ALA 116 - HN VAL 97 49.35 +/- 8.96 0.032% * 0.2298% (0.35 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.146, support = 1.33, residual support = 1.69: HA SER 95 - HN VAL 97 4.84 +/- 0.71 73.043% * 75.5185% (0.14 1.35 1.72) = 98.336% kept HB2 SER 27 - HN VAL 97 20.24 +/- 8.06 8.694% * 5.6117% (0.70 0.02 0.02) = 0.870% kept HB THR 62 - HN VAL 97 17.63 +/- 6.89 6.815% * 2.5384% (0.32 0.02 0.02) = 0.308% kept HA VAL 82 - HN VAL 97 16.46 +/- 3.10 3.387% * 3.4340% (0.43 0.02 0.02) = 0.207% kept HA LEU 35 - HN VAL 97 18.89 +/- 5.33 5.247% * 1.7475% (0.22 0.02 0.02) = 0.163% kept HA LYS+ 109 - HN VAL 97 30.51 +/- 5.68 0.499% * 5.3558% (0.67 0.02 0.02) = 0.048% HA ASP- 55 - HN VAL 97 25.15 +/- 5.71 2.044% * 1.2605% (0.16 0.02 0.02) = 0.046% HA THR 111 - HN VAL 97 36.31 +/- 6.01 0.271% * 4.5336% (0.57 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Not enough quality. 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 37.34 +/-11.32 100.000% *100.0000% (0.07 0.02 0.02) = 100.000% kept Distance limit 4.02 A violated in 20 structures by 33.32 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 3.10 +/- 0.91 96.800% * 94.9716% (0.43 2.31 6.87) = 99.983% kept HB3 LEU 28 - HN LYS+ 109 37.09 +/-10.78 0.735% * 0.5193% (0.27 0.02 0.02) = 0.004% HG LEU 28 - HN LYS+ 109 36.90 +/-10.72 0.418% * 0.7009% (0.37 0.02 0.02) = 0.003% HB3 LEU 7 - HN LYS+ 109 38.78 +/-12.61 0.267% * 0.9151% (0.48 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN LYS+ 109 39.86 +/-12.88 0.281% * 0.6516% (0.34 0.02 0.02) = 0.002% HG3 ARG+ 47 - HN LYS+ 109 35.94 +/-10.19 0.178% * 0.8225% (0.43 0.02 0.02) = 0.002% HB3 LEU 35 - HN LYS+ 109 35.82 +/-10.96 0.598% * 0.2042% (0.11 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN LYS+ 109 37.38 +/-11.08 0.186% * 0.5193% (0.27 0.02 0.02) = 0.001% QG2 THR 10 - HN LYS+ 109 30.01 +/- 8.72 0.295% * 0.2364% (0.12 0.02 0.02) = 0.001% QG LYS+ 119 - HN LYS+ 109 31.66 +/- 3.37 0.139% * 0.2550% (0.13 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 109 34.90 +/- 3.51 0.103% * 0.2042% (0.11 0.02 0.02) = 0.000% Distance limit 4.57 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 92.052% * 99.3519% (0.29 10.0 2.76 6.87) = 99.991% kept HA THR 111 - HN LYS+ 109 8.42 +/- 0.61 4.145% * 0.1312% (0.38 1.0 0.02 0.02) = 0.006% HB2 SER 27 - HN LYS+ 109 37.34 +/-10.94 1.950% * 0.0559% (0.16 1.0 0.02 0.02) = 0.001% HA LEU 35 - HN LYS+ 109 36.05 +/-10.76 0.555% * 0.1606% (0.47 1.0 0.02 0.02) = 0.001% HB THR 62 - HN LYS+ 109 37.28 +/-10.73 0.176% * 0.1634% (0.48 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN LYS+ 109 39.11 +/-12.53 0.213% * 0.0797% (0.23 1.0 0.02 0.02) = 0.000% HA MET 26 - HN LYS+ 109 38.48 +/-11.84 0.586% * 0.0287% (0.08 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN LYS+ 109 30.42 +/- 7.89 0.323% * 0.0287% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.474, support = 1.6, residual support = 4.19: T HN ARG+ 110 - HN LYS+ 109 4.36 +/- 0.08 96.956% * 98.8248% (0.47 10.00 1.60 4.19) = 99.990% kept T HN LEU 50 - HN LYS+ 109 38.24 +/-11.91 1.143% * 0.6065% (0.23 10.00 0.02 0.02) = 0.007% T HN VAL 4 - HN LYS+ 109 42.09 +/-13.73 0.394% * 0.3464% (0.13 10.00 0.02 0.02) = 0.001% HN GLU- 98 - HN LYS+ 109 28.15 +/- 3.61 0.442% * 0.1243% (0.48 1.00 0.02 0.02) = 0.001% HN SER 95 - HN LYS+ 109 30.41 +/- 7.47 0.761% * 0.0512% (0.20 1.00 0.02 0.02) = 0.000% HN ALA 13 - HN LYS+ 109 35.90 +/- 8.86 0.303% * 0.0468% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.05 A, kept. Peak 531 (3.00, 8.07, 120.60 ppm): 18 chemical-shift based assignments, quality = 0.172, support = 4.13, residual support = 78.4: O HB3 PHE 91 - HN PHE 91 3.04 +/- 0.37 60.055% * 73.8422% (0.15 10.0 4.30 83.71) = 93.640% kept HB2 ASP- 52 - HN ASP- 54 5.26 +/- 0.37 13.291% * 21.3024% (0.51 1.0 1.72 0.10) = 5.979% kept HE2 LYS+ 58 - HN LEU 71 8.74 +/- 3.20 8.561% * 1.4004% (0.08 1.0 0.69 6.81) = 0.253% kept HD3 ARG+ 47 - HN PHE 91 10.49 +/- 3.55 3.117% * 1.3537% (0.59 1.0 0.09 0.02) = 0.089% HE2 LYS+ 58 - HN ASP- 54 7.93 +/- 1.81 6.486% * 0.0974% (0.20 1.0 0.02 0.02) = 0.013% HB2 ASP- 52 - HN LEU 71 10.12 +/- 2.35 3.157% * 0.1037% (0.21 1.0 0.02 0.02) = 0.007% HB2 TYR 100 - HN PHE 91 17.45 +/- 5.88 0.815% * 0.2734% (0.56 1.0 0.02 0.02) = 0.005% HE2 LYS+ 32 - HN PHE 91 15.59 +/- 4.37 1.055% * 0.1677% (0.34 1.0 0.02 0.02) = 0.004% HB2 TYR 100 - HN ASP- 54 30.32 +/- 7.78 0.428% * 0.2636% (0.54 1.0 0.02 0.02) = 0.002% HD3 ARG+ 47 - HN ASP- 54 18.03 +/- 1.97 0.354% * 0.2799% (0.57 1.0 0.02 0.02) = 0.002% HD3 ARG+ 47 - HN LEU 71 14.89 +/- 2.21 0.674% * 0.1171% (0.24 1.0 0.02 0.02) = 0.002% HB2 ASP- 52 - HN PHE 91 21.46 +/- 2.66 0.207% * 0.2569% (0.53 1.0 0.02 0.02) = 0.001% HE2 LYS+ 32 - HN LEU 71 14.14 +/- 1.61 0.713% * 0.0677% (0.14 1.0 0.02 0.02) = 0.001% HE2 LYS+ 32 - HN ASP- 54 22.07 +/- 1.84 0.176% * 0.1617% (0.33 1.0 0.02 0.02) = 0.001% HE2 LYS+ 58 - HN PHE 91 20.36 +/- 3.35 0.260% * 0.1010% (0.21 1.0 0.02 0.02) = 0.001% HB3 PHE 91 - HN ASP- 54 22.23 +/- 4.10 0.263% * 0.0712% (0.15 1.0 0.02 0.02) = 0.000% HB2 TYR 100 - HN LEU 71 27.22 +/- 5.51 0.136% * 0.1103% (0.23 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HN LEU 71 21.12 +/- 3.73 0.253% * 0.0298% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.344, support = 3.84, residual support = 35.9: O HA ASP- 90 - HN PHE 91 3.04 +/- 0.41 39.114% * 76.2733% (0.42 10.0 3.60 20.33) = 75.421% kept O HA PHE 91 - HN PHE 91 2.89 +/- 0.05 44.194% * 21.9744% (0.12 10.0 4.60 83.71) = 24.551% kept HA ASP- 93 - HN PHE 91 7.60 +/- 0.53 2.549% * 0.1110% (0.61 1.0 0.02 0.02) = 0.007% HA MET 96 - HN PHE 91 13.37 +/- 2.96 1.335% * 0.1088% (0.59 1.0 0.02 0.02) = 0.004% HB THR 11 - HN PHE 91 11.73 +/- 2.64 1.249% * 0.1072% (0.59 1.0 0.02 0.02) = 0.003% HA THR 14 - HN PHE 91 13.52 +/- 3.17 0.888% * 0.0963% (0.53 1.0 0.02 0.02) = 0.002% HA THR 41 - HN PHE 91 17.12 +/- 3.85 0.949% * 0.0673% (0.37 1.0 0.02 0.02) = 0.002% HA THR 62 - HN PHE 91 15.07 +/- 4.56 1.042% * 0.0584% (0.32 1.0 0.02 0.02) = 0.002% HA ASP- 93 - HN ASP- 54 23.83 +/- 6.38 0.430% * 0.1071% (0.58 1.0 0.02 0.02) = 0.001% HA SER 45 - HN PHE 91 11.85 +/- 3.00 1.597% * 0.0247% (0.13 1.0 0.02 0.02) = 0.001% HA ALA 13 - HN PHE 91 11.46 +/- 2.76 1.365% * 0.0277% (0.15 1.0 0.02 0.02) = 0.001% HA MET 96 - HN ASP- 54 26.39 +/- 6.20 0.246% * 0.1050% (0.57 1.0 0.02 0.02) = 0.001% HA PRO 23 - HN LEU 71 10.24 +/- 0.33 0.993% * 0.0218% (0.12 1.0 0.02 0.02) = 0.001% HB THR 11 - HN ASP- 54 19.23 +/- 2.95 0.200% * 0.1033% (0.56 1.0 0.02 0.02) = 0.001% HA THR 62 - HN LEU 71 11.37 +/- 1.84 0.858% * 0.0236% (0.13 1.0 0.02 2.45) = 0.001% HA THR 14 - HN ASP- 54 21.38 +/- 2.29 0.128% * 0.0929% (0.51 1.0 0.02 0.02) = 0.000% HA MET 96 - HN LEU 71 22.39 +/- 6.13 0.241% * 0.0439% (0.24 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 54 18.47 +/- 1.92 0.192% * 0.0521% (0.28 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN LEU 71 21.41 +/- 5.52 0.213% * 0.0448% (0.24 1.0 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 54 19.10 +/- 1.38 0.159% * 0.0563% (0.31 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN ASP- 54 23.66 +/- 3.37 0.113% * 0.0736% (0.40 1.0 0.02 0.02) = 0.000% HB THR 11 - HN LEU 71 19.44 +/- 1.48 0.151% * 0.0432% (0.24 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN PHE 91 21.21 +/- 2.90 0.158% * 0.0277% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 54 19.19 +/- 1.46 0.159% * 0.0267% (0.15 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN PHE 91 25.59 +/- 2.20 0.071% * 0.0540% (0.30 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN LEU 71 23.34 +/- 3.10 0.121% * 0.0308% (0.17 1.0 0.02 0.02) = 0.000% HA THR 14 - HN LEU 71 22.98 +/- 1.81 0.094% * 0.0389% (0.21 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 54 22.64 +/- 4.13 0.169% * 0.0212% (0.12 1.0 0.02 0.02) = 0.000% HA THR 41 - HN ASP- 54 27.69 +/- 1.49 0.050% * 0.0649% (0.35 1.0 0.02 0.02) = 0.000% HA ALA 13 - HN ASP- 54 22.45 +/- 2.87 0.114% * 0.0267% (0.15 1.0 0.02 0.02) = 0.000% HA THR 41 - HN LEU 71 22.01 +/- 1.94 0.106% * 0.0272% (0.15 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 71 16.55 +/- 0.68 0.236% * 0.0112% (0.06 1.0 0.02 0.02) = 0.000% HA SER 45 - HN LEU 71 18.42 +/- 1.72 0.177% * 0.0100% (0.05 1.0 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 54 24.37 +/- 1.02 0.074% * 0.0238% (0.13 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 71 21.76 +/- 3.37 0.165% * 0.0089% (0.05 1.0 0.02 0.02) = 0.000% HA ALA 13 - HN LEU 71 22.65 +/- 2.34 0.104% * 0.0112% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.11 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 = 0.418, support = 4.47, residual support = 40.5: O HB3 ASP- 54 - HN ASP- 54 3.31 +/- 0.18 54.214% * 84.9436% (0.42 10.0 4.52 42.31) = 91.952% kept HB3 ASP- 90 - HN PHE 91 4.17 +/- 0.44 29.027% * 13.7066% (0.34 1.0 3.99 20.33) = 7.944% kept HB3 ASP- 63 - HN LEU 71 7.68 +/- 1.30 6.393% * 0.6890% (0.09 1.0 0.75 6.75) = 0.088% QB ASP- 15 - HN PHE 91 13.28 +/- 3.51 4.632% * 0.1120% (0.56 1.0 0.02 0.02) = 0.010% QB ASP- 15 - HN ASP- 54 18.05 +/- 3.29 0.649% * 0.1080% (0.54 1.0 0.02 0.02) = 0.001% HB3 ASP- 54 - HN LEU 71 15.95 +/- 4.09 1.202% * 0.0355% (0.18 1.0 0.02 0.02) = 0.001% HB3 ASP- 63 - HN PHE 91 18.33 +/- 4.07 0.639% * 0.0455% (0.23 1.0 0.02 0.02) = 0.001% HB3 ASP- 30 - HN LEU 71 11.49 +/- 0.96 1.386% * 0.0151% (0.08 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN PHE 91 24.06 +/- 4.03 0.231% * 0.0881% (0.44 1.0 0.02 0.02) = 0.000% HB3 ASP- 63 - HN ASP- 54 17.77 +/- 2.24 0.428% * 0.0439% (0.22 1.0 0.02 0.02) = 0.000% HB3 ASP- 30 - HN PHE 91 21.97 +/- 3.28 0.340% * 0.0374% (0.19 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 23.34 +/- 3.30 0.189% * 0.0662% (0.33 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 21.52 +/- 2.41 0.255% * 0.0452% (0.23 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 23.37 +/- 2.86 0.243% * 0.0277% (0.14 1.0 0.02 0.02) = 0.000% HB3 ASP- 30 - HN ASP- 54 23.15 +/- 2.25 0.173% * 0.0361% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.21 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 = 4.91, residual support = 83.7: QD PHE 91 - HN PHE 91 2.86 +/- 0.53 96.475% * 97.4452% (0.32 4.91 83.71) = 99.986% kept HD1 TRP 117 - HN ASP- 54 65.57 +/-19.34 0.935% * 0.7209% (0.58 0.02 0.02) = 0.007% HD1 TRP 117 - HN LEU 71 62.26 +/-17.33 0.851% * 0.3017% (0.24 0.02 0.02) = 0.003% QD PHE 91 - HN ASP- 54 19.22 +/- 3.38 0.582% * 0.3827% (0.31 0.02 0.02) = 0.002% QD PHE 91 - HN LEU 71 18.67 +/- 2.94 0.564% * 0.1602% (0.13 0.02 0.02) = 0.001% HD1 TRP 117 - HN PHE 91 56.96 +/-10.30 0.037% * 0.7476% (0.60 0.02 0.02) = 0.000% HH2 TRP 117 - HN ASP- 54 66.64 +/-18.54 0.208% * 0.0984% (0.08 0.02 0.02) = 0.000% HH2 TRP 117 - HN LEU 71 63.18 +/-16.58 0.322% * 0.0412% (0.03 0.02 0.02) = 0.000% HH2 TRP 117 - HN PHE 91 58.20 +/- 9.97 0.025% * 0.1021% (0.08 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.269, support = 8.64, residual support = 43.2: T HN ASP- 55 - HN ASP- 54 1.94 +/- 0.25 43.582% * 35.1303% (0.22 10.00 8.13 29.86) = 50.459% kept T HN ASP- 70 - HN LEU 71 2.34 +/- 0.18 27.035% * 38.3960% (0.24 10.00 11.10 73.66) = 34.211% kept HN ASP- 90 - HN PHE 91 2.97 +/- 0.97 21.902% * 20.1974% (0.51 1.00 4.98 20.33) = 14.579% kept HN ASP- 52 - HN ASP- 54 3.96 +/- 0.67 6.264% * 3.6089% (0.26 1.00 1.72 0.10) = 0.745% kept T HN ASP- 70 - HN ASP- 54 15.42 +/- 3.02 0.116% * 0.9175% (0.57 10.00 0.02 0.02) = 0.004% T HN ASP- 70 - HN PHE 91 24.13 +/- 2.78 0.030% * 0.9515% (0.59 10.00 0.02 0.02) = 0.001% T HN ASP- 55 - HN LEU 71 14.65 +/- 3.01 0.141% * 0.1470% (0.09 10.00 0.02 0.02) = 0.001% T HN ASP- 55 - HN PHE 91 21.85 +/- 3.39 0.043% * 0.3643% (0.23 10.00 0.02 0.02) = 0.001% HN SER 103 - HN ASP- 54 31.78 +/-10.22 0.258% * 0.0260% (0.16 1.00 0.02 0.02) = 0.000% HN ASP- 52 - HN LEU 71 11.49 +/- 2.59 0.304% * 0.0176% (0.11 1.00 0.02 0.02) = 0.000% HN SER 103 - HN PHE 91 20.03 +/- 6.59 0.110% * 0.0270% (0.17 1.00 0.02 0.02) = 0.000% HN ASP- 52 - HN PHE 91 20.00 +/- 3.05 0.054% * 0.0435% (0.27 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 54 23.22 +/- 2.57 0.029% * 0.0782% (0.49 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN LEU 71 22.97 +/- 2.36 0.036% * 0.0327% (0.20 1.00 0.02 0.02) = 0.000% HN THR 111 - HN ASP- 54 47.90 +/-16.55 0.052% * 0.0208% (0.13 1.00 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 28.58 +/- 6.73 0.025% * 0.0109% (0.07 1.00 0.02 0.02) = 0.000% HN THR 111 - HN PHE 91 39.18 +/- 7.96 0.008% * 0.0216% (0.13 1.00 0.02 0.02) = 0.000% HN THR 111 - HN LEU 71 44.53 +/-13.52 0.012% * 0.0087% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.451, support = 0.02, residual support = 0.279: HA GLN 49 - HN ASP- 54 11.99 +/- 0.82 28.098% * 40.7249% (0.52 0.02 0.02) = 37.963% kept HA GLN 49 - HN PHE 91 13.85 +/- 2.68 25.586% * 42.2323% (0.54 0.02 0.74) = 35.849% kept HA GLN 49 - HN LEU 71 10.18 +/- 1.36 46.316% * 17.0428% (0.22 0.02 0.02) = 26.188% kept Distance limit 5.04 A violated in 20 structures by 4.11 A, eliminated. Peak unassigned. Peak 538 (1.75, 8.07, 120.60 ppm): 27 chemical-shift based assignments, quality = 0.228, support = 7.94, residual support = 218.1: O HB3 LEU 71 - HN LEU 71 3.39 +/- 0.50 35.730% * 73.8497% (0.24 10.0 7.95 218.14) = 68.948% kept QD1 LEU 71 - HN LEU 71 2.99 +/- 0.70 50.172% * 23.6565% (0.20 1.0 7.93 218.14) = 31.014% kept QB ARG+ 78 - HN ASP- 54 7.87 +/- 1.06 3.356% * 0.1544% (0.51 1.0 0.02 0.02) = 0.014% HB3 LEU 71 - HN ASP- 54 13.56 +/- 3.89 1.145% * 0.1765% (0.58 1.0 0.02 0.02) = 0.005% QD1 LEU 71 - HN ASP- 54 13.02 +/- 3.09 1.022% * 0.1426% (0.47 1.0 0.02 0.02) = 0.004% QB LYS+ 109 - HN ASP- 54 38.59 +/-14.77 0.803% * 0.1487% (0.49 1.0 0.02 0.02) = 0.003% QB ARG+ 78 - HN PHE 91 16.10 +/- 1.99 0.396% * 0.1602% (0.53 1.0 0.02 0.02) = 0.002% HB2 LEU 37 - HN PHE 91 19.42 +/- 3.50 0.249% * 0.1782% (0.59 1.0 0.02 0.02) = 0.001% QD1 LEU 71 - HN PHE 91 17.08 +/- 2.64 0.291% * 0.1478% (0.49 1.0 0.02 0.02) = 0.001% QB ARG+ 78 - HN LEU 71 12.82 +/- 1.20 0.654% * 0.0646% (0.21 1.0 0.02 0.02) = 0.001% HD2 LYS+ 34 - HN PHE 91 20.08 +/- 3.33 0.218% * 0.1842% (0.60 1.0 0.02 0.02) = 0.001% HB3 LEU 71 - HN PHE 91 19.46 +/- 3.29 0.219% * 0.1830% (0.60 1.0 0.02 0.02) = 0.001% HB2 LEU 61 - HN LEU 71 10.05 +/- 2.30 2.468% * 0.0115% (0.04 1.0 0.02 0.17) = 0.001% HD2 LYS+ 34 - HN LEU 71 15.26 +/- 1.15 0.359% * 0.0743% (0.24 1.0 0.02 0.02) = 0.001% HB2 LEU 61 - HN PHE 91 14.43 +/- 3.84 0.883% * 0.0285% (0.09 1.0 0.02 0.02) = 0.001% QB LYS+ 109 - HN PHE 91 30.56 +/- 7.64 0.126% * 0.1542% (0.51 1.0 0.02 0.02) = 0.001% HD2 LYS+ 34 - HN ASP- 54 22.89 +/- 1.88 0.106% * 0.1776% (0.58 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN LEU 71 19.87 +/- 1.52 0.167% * 0.0719% (0.24 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 54 26.81 +/- 1.79 0.067% * 0.1718% (0.56 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN PHE 91 19.20 +/- 3.22 0.235% * 0.0411% (0.13 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 71 35.69 +/-12.27 0.152% * 0.0622% (0.20 1.0 0.02 0.02) = 0.000% HG LEU 37 - HN PHE 91 20.15 +/- 3.81 0.286% * 0.0323% (0.11 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN ASP- 54 17.28 +/- 1.42 0.273% * 0.0275% (0.09 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN LEU 71 16.19 +/- 1.55 0.312% * 0.0166% (0.05 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HN ASP- 54 25.88 +/- 1.62 0.076% * 0.0396% (0.13 1.0 0.02 0.02) = 0.000% HG LEU 37 - HN ASP- 54 26.68 +/- 1.85 0.070% * 0.0312% (0.10 1.0 0.02 0.02) = 0.000% HG LEU 37 - HN LEU 71 20.38 +/- 1.63 0.165% * 0.0130% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.234, support = 7.35, residual support = 212.3: O HB2 LEU 71 - HN LEU 71 2.72 +/- 0.40 74.853% * 85.7624% (0.24 10.0 7.44 218.14) = 97.242% kept HB3 GLN 56 - HN ASP- 54 5.12 +/- 0.69 14.397% * 12.5712% (0.16 1.0 4.26 6.17) = 2.741% kept HB2 LEU 71 - HN ASP- 54 13.39 +/- 3.74 2.504% * 0.2049% (0.56 1.0 0.02 0.02) = 0.008% HB2 MET 46 - HN PHE 91 11.86 +/- 1.74 1.123% * 0.1425% (0.39 1.0 0.02 0.02) = 0.002% HB2 LEU 71 - HN PHE 91 19.95 +/- 2.96 0.307% * 0.2125% (0.59 1.0 0.02 0.02) = 0.001% HB3 GLU- 19 - HN ASP- 54 18.36 +/- 2.74 0.340% * 0.1542% (0.42 1.0 0.02 0.02) = 0.001% HG3 PRO 23 - HN LEU 71 10.26 +/- 0.45 1.614% * 0.0303% (0.08 1.0 0.02 0.02) = 0.001% HB3 GLU- 36 - HN PHE 91 16.53 +/- 3.38 0.611% * 0.0751% (0.21 1.0 0.02 0.02) = 0.001% HB3 GLN 56 - HN PHE 91 19.83 +/- 4.49 0.659% * 0.0612% (0.17 1.0 0.02 0.02) = 0.001% HB2 MET 46 - HN ASP- 54 20.75 +/- 1.43 0.229% * 0.1374% (0.38 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN PHE 91 22.24 +/- 3.05 0.193% * 0.1599% (0.44 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN LEU 71 16.43 +/- 1.83 0.533% * 0.0575% (0.16 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 71 19.32 +/- 1.59 0.271% * 0.0645% (0.18 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN LEU 71 14.81 +/- 2.90 0.682% * 0.0247% (0.07 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN ASP- 54 20.54 +/- 2.16 0.223% * 0.0724% (0.20 1.0 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN PHE 91 19.93 +/- 3.26 0.276% * 0.0386% (0.11 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN PHE 91 24.43 +/- 2.52 0.133% * 0.0751% (0.21 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LEU 71 18.61 +/- 1.46 0.302% * 0.0303% (0.08 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ASP- 54 25.18 +/- 1.44 0.113% * 0.0724% (0.20 1.0 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN LEU 71 15.31 +/- 0.88 0.517% * 0.0156% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 33 - HN ASP- 54 24.82 +/- 1.68 0.120% * 0.0372% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.05 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 = 0.213, support = 3.94, residual support = 29.4: HN LEU 68 - HN LEU 71 4.56 +/- 0.24 45.270% * 68.4910% (0.20 4.65 36.91) = 78.996% kept HN GLU- 89 - HN PHE 91 5.23 +/- 1.09 34.666% * 22.9454% (0.25 1.28 1.24) = 20.266% kept HN GLU- 60 - HN LEU 71 10.01 +/- 1.40 5.209% * 3.8127% (0.21 0.25 0.02) = 0.506% kept HN ASN 12 - HN PHE 91 10.33 +/- 1.85 6.016% * 0.5651% (0.39 0.02 0.02) = 0.087% HN GLU- 60 - HN PHE 91 14.65 +/- 3.52 2.615% * 0.7577% (0.53 0.02 0.02) = 0.050% HN GLU- 60 - HN ASP- 54 12.46 +/- 1.23 2.515% * 0.7307% (0.51 0.02 0.02) = 0.047% HN LEU 68 - HN ASP- 54 16.74 +/- 3.01 1.348% * 0.7036% (0.49 0.02 0.02) = 0.024% HN ASN 12 - HN ASP- 54 20.18 +/- 2.22 0.599% * 0.5449% (0.38 0.02 0.02) = 0.008% HN LEU 68 - HN PHE 91 22.78 +/- 2.34 0.437% * 0.7296% (0.51 0.02 0.02) = 0.008% HN GLU- 89 - HN ASP- 54 23.23 +/- 2.66 0.393% * 0.3463% (0.24 0.02 0.02) = 0.003% HN ASN 12 - HN LEU 71 19.73 +/- 1.21 0.573% * 0.2280% (0.16 0.02 0.02) = 0.003% HN GLU- 89 - HN LEU 71 23.64 +/- 1.94 0.359% * 0.1449% (0.10 0.02 0.02) = 0.001% Distance limit 5.21 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 = 0.772, support = 0.865, residual support = 0.776: HA LYS+ 69 - HN VAL 73 3.84 +/- 1.20 63.278% * 72.2171% (0.77 0.90 0.82) = 94.897% kept HA ASP- 75 - HN VAL 73 8.10 +/- 0.69 10.549% * 20.1663% (0.91 0.21 0.02) = 4.418% kept HA LYS+ 66 - HN VAL 73 9.77 +/- 0.95 9.011% * 1.4653% (0.70 0.02 0.02) = 0.274% kept HA ASP- 55 - HN VAL 73 12.28 +/- 2.26 5.054% * 1.6632% (0.80 0.02 0.02) = 0.175% kept HA ALA 65 - HN VAL 73 11.80 +/- 1.54 6.400% * 0.5918% (0.28 0.02 0.02) = 0.079% HA ASN 29 - HN VAL 73 13.05 +/- 1.83 2.828% * 1.3171% (0.63 0.02 0.02) = 0.077% HA SER 95 - HN VAL 73 21.82 +/- 6.54 1.657% * 1.7196% (0.82 0.02 0.02) = 0.059% HA VAL 82 - HN VAL 73 17.01 +/- 1.16 1.223% * 0.8596% (0.41 0.02 0.02) = 0.022% Distance limit 4.32 A violated in 0 structures by 0.27 A, kept. Peak 542 (1.61, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.735, support = 3.88, residual support = 71.7: O HB VAL 73 - HN VAL 73 2.80 +/- 0.56 66.075% * 98.6819% (0.74 10.0 3.89 71.80) = 99.822% kept HB3 LYS+ 58 - HN VAL 73 6.18 +/- 2.33 22.712% * 0.4109% (0.26 1.0 0.24 0.02) = 0.143% kept QD LYS+ 66 - HN VAL 73 7.80 +/- 1.53 4.796% * 0.4019% (0.48 1.0 0.12 0.02) = 0.030% HB3 GLN 49 - HN VAL 73 10.92 +/- 1.04 1.690% * 0.0600% (0.45 1.0 0.02 0.02) = 0.002% HD3 LYS+ 33 - HN VAL 73 15.93 +/- 1.79 0.533% * 0.0942% (0.70 1.0 0.02 0.02) = 0.001% HG2 LYS+ 34 - HN VAL 73 13.59 +/- 0.88 0.734% * 0.0648% (0.48 1.0 0.02 0.02) = 0.001% HD3 LYS+ 34 - HN VAL 73 14.69 +/- 1.11 0.556% * 0.0747% (0.56 1.0 0.02 0.02) = 0.001% HB2 ARG+ 47 - HN VAL 73 13.72 +/- 1.51 0.923% * 0.0420% (0.31 1.0 0.02 0.02) = 0.001% HB2 LEU 57 - HN VAL 73 11.68 +/- 1.64 1.361% * 0.0190% (0.14 1.0 0.02 0.02) = 0.000% HB3 LEU 37 - HN VAL 73 20.66 +/- 1.95 0.228% * 0.0987% (0.74 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - HN VAL 73 20.36 +/- 4.48 0.361% * 0.0274% (0.20 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HN VAL 73 65.04 +/-16.03 0.030% * 0.0244% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.02 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 = 0.628, support = 4.12, residual support = 71.3: QG1 VAL 73 - HN VAL 73 2.70 +/- 0.51 82.006% * 93.9257% (0.63 4.14 71.80) = 99.347% kept QD1 LEU 7 - HN VAL 73 5.70 +/- 0.72 13.850% * 3.5104% (0.16 0.61 0.02) = 0.627% kept QG2 THR 10 - HN VAL 73 12.30 +/- 1.84 1.671% * 0.5646% (0.79 0.02 0.02) = 0.012% QG2 VAL 38 - HN VAL 73 14.92 +/- 1.91 0.648% * 0.5724% (0.80 0.02 0.02) = 0.005% QG1 VAL 97 - HN VAL 73 19.17 +/- 4.71 0.600% * 0.4532% (0.63 0.02 0.02) = 0.004% QG1 VAL 39 - HN VAL 73 16.23 +/- 1.70 0.486% * 0.4532% (0.63 0.02 0.02) = 0.003% QG1 VAL 114 - HN VAL 73 44.62 +/-13.26 0.312% * 0.3736% (0.52 0.02 0.02) = 0.002% QD1 LEU 37 - HN VAL 73 16.92 +/- 1.84 0.426% * 0.1469% (0.20 0.02 0.02) = 0.001% Distance limit 3.29 A violated in 0 structures by 0.01 A, kept. Peak 545 (0.73, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.232, support = 4.43, residual support = 68.6: QG2 VAL 73 - HN VAL 73 3.56 +/- 0.49 48.742% * 78.3438% (0.23 4.62 71.80) = 95.445% kept QD1 ILE 79 - HN VAL 73 5.44 +/- 1.29 19.461% * 6.8315% (0.26 0.36 3.22) = 3.323% kept QG2 VAL 4 - HN VAL 73 10.64 +/- 0.50 2.011% * 9.5464% (0.26 0.51 0.02) = 0.480% kept QG2 ILE 48 - HN VAL 73 6.31 +/- 1.77 15.224% * 1.1352% (0.77 0.02 0.02) = 0.432% kept QD1 LEU 57 - HN VAL 73 9.97 +/- 1.26 2.956% * 1.9184% (0.26 0.10 0.02) = 0.142% kept QD1 LEU 61 - HN VAL 73 9.68 +/- 3.03 7.764% * 0.4636% (0.31 0.02 0.64) = 0.090% QD2 LEU 35 - HN VAL 73 11.94 +/- 2.31 2.175% * 1.2189% (0.82 0.02 0.02) = 0.066% QG2 THR 10 - HN VAL 73 12.30 +/- 1.84 1.668% * 0.5423% (0.37 0.02 0.02) = 0.023% Distance limit 4.07 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 = 3.77, residual support = 18.4: O HA2 GLY 72 - HN VAL 73 3.17 +/- 0.40 100.000% *100.0000% (0.80 10.0 3.77 18.37) = 100.000% kept Distance limit 4.26 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 = 0.9, support = 4.75, residual support = 23.1: HB3 LEU 68 - HN VAL 73 4.84 +/- 0.78 66.306% * 96.3486% (0.90 4.77 23.22) = 99.648% kept HG3 ARG+ 78 - HN VAL 73 11.48 +/- 1.06 8.091% * 1.8110% (0.90 0.09 0.78) = 0.229% kept QG2 THR 10 - HN VAL 73 12.30 +/- 1.84 7.477% * 0.3581% (0.80 0.02 0.02) = 0.042% HB3 LYS+ 20 - HN VAL 73 13.07 +/- 1.11 4.227% * 0.3898% (0.87 0.02 0.02) = 0.026% QG2 THR 2 - HN VAL 73 12.97 +/- 0.95 3.930% * 0.4112% (0.92 0.02 0.02) = 0.025% QG2 THR 14 - HN VAL 73 16.43 +/- 1.57 2.399% * 0.4121% (0.92 0.02 0.02) = 0.015% HG3 LYS+ 20 - HN VAL 73 13.99 +/- 1.56 3.648% * 0.1547% (0.35 0.02 0.02) = 0.009% QG2 THR 11 - HN VAL 73 13.73 +/- 1.35 3.922% * 0.1146% (0.26 0.02 0.02) = 0.007% Distance limit 4.67 A violated in 2 structures by 0.37 A, kept. Peak 548 (3.12, 7.70, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 4.23, residual support = 71.8: O HA VAL 73 - HN VAL 73 2.73 +/- 0.27 99.725% * 99.9691% (0.92 10.0 4.23 71.80) = 100.000% kept HB2 PHE 16 - HN VAL 73 19.99 +/- 1.75 0.275% * 0.0309% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.00 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 = 4.16, residual support = 37.1: QE TYR 5 - HN VAL 73 4.58 +/- 0.87 100.000% *100.0000% (0.70 4.16 37.10) = 100.000% kept Distance limit 4.90 A violated in 0 structures by 0.24 A, kept. Peak 550 (4.13, 7.70, 120.47 ppm): 5 chemical-shift based assignments, quality = 0.911, support = 3.77, residual support = 18.4: O HA1 GLY 72 - HN VAL 73 3.25 +/- 0.44 96.373% * 99.7700% (0.91 10.0 3.77 18.37) = 99.998% kept HA ARG+ 115 - HN VAL 73 56.47 +/-16.82 1.584% * 0.0903% (0.82 1.0 0.02 0.02) = 0.001% HA LYS+ 34 - HN VAL 73 15.93 +/- 0.98 0.985% * 0.0451% (0.41 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HN VAL 73 67.33 +/-17.86 0.405% * 0.0769% (0.70 1.0 0.02 0.02) = 0.000% HA VAL 84 - HN VAL 73 18.66 +/- 1.77 0.653% * 0.0176% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.46 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 = 2.51, residual support = 4.67: HB2 LEU 71 - HN VAL 73 3.92 +/- 0.76 76.269% * 97.9839% (0.92 2.52 4.67) = 99.922% kept HB3 GLN 56 - HN VAL 73 12.56 +/- 2.51 5.980% * 0.3203% (0.38 0.02 0.18) = 0.026% HB3 GLU- 19 - HN VAL 73 16.35 +/- 1.64 1.753% * 0.6759% (0.80 0.02 0.02) = 0.016% HG3 PRO 23 - HN VAL 73 10.67 +/- 0.67 4.934% * 0.1735% (0.20 0.02 0.02) = 0.011% HB2 LYS+ 66 - HN VAL 73 9.40 +/- 0.86 6.831% * 0.1202% (0.14 0.02 0.02) = 0.011% HB2 MET 46 - HN VAL 73 15.76 +/- 1.80 1.656% * 0.3793% (0.45 0.02 0.02) = 0.008% QB GLU- 94 - HN VAL 73 18.80 +/- 5.41 1.603% * 0.1735% (0.20 0.02 0.02) = 0.004% HB3 GLU- 36 - HN VAL 73 18.43 +/- 1.61 0.974% * 0.1735% (0.20 0.02 0.02) = 0.002% Distance limit 4.73 A violated in 0 structures by 0.03 A, kept. Peak 552 (1.76, 7.70, 120.47 ppm): 10 chemical-shift based assignments, quality = 0.802, support = 2.05, residual support = 4.65: QD1 LEU 71 - HN VAL 73 4.96 +/- 0.74 34.227% * 61.3834% (0.89 2.29 4.67) = 61.538% kept HB3 LEU 71 - HN VAL 73 4.79 +/- 0.94 37.768% * 34.2639% (0.67 1.70 4.67) = 37.903% kept QB ARG+ 78 - HN VAL 73 9.72 +/- 1.19 6.024% * 2.3019% (0.85 0.09 0.78) = 0.406% kept HB2 LEU 61 - HN VAL 73 10.77 +/- 2.72 6.011% * 0.3373% (0.56 0.02 0.64) = 0.059% HB3 LYS+ 66 - HN VAL 73 8.64 +/- 1.07 6.819% * 0.2087% (0.35 0.02 0.02) = 0.042% QB GLU- 3 - HN VAL 73 9.66 +/- 1.09 5.278% * 0.0974% (0.16 0.02 0.02) = 0.015% HD2 LYS+ 34 - HN VAL 73 14.95 +/- 1.01 1.324% * 0.3820% (0.63 0.02 0.02) = 0.015% HD2 LYS+ 20 - HN VAL 73 14.80 +/- 1.29 1.423% * 0.2286% (0.38 0.02 0.02) = 0.010% QB LYS+ 109 - HN VAL 73 35.88 +/-12.79 0.509% * 0.5261% (0.87 0.02 0.02) = 0.008% HB2 LEU 37 - HN VAL 73 19.69 +/- 1.81 0.617% * 0.2707% (0.45 0.02 0.02) = 0.005% Distance limit 4.68 A violated in 0 structures by 0.08 A, kept. Peak 553 (2.20, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.752, support = 4.03, residual support = 23.2: HG LEU 68 - HN VAL 73 5.18 +/- 0.86 34.684% * 55.9692% (0.80 4.35 23.22) = 54.219% kept HB2 LEU 68 - HN VAL 73 4.88 +/- 0.98 39.341% * 41.4596% (0.70 3.66 23.22) = 45.556% kept HG2 GLN 49 - HN VAL 73 10.83 +/- 1.29 3.939% * 0.7405% (0.23 0.20 0.02) = 0.081% HG2 GLU- 3 - HN VAL 73 8.85 +/- 1.12 8.069% * 0.2737% (0.85 0.02 0.02) = 0.062% HB2 MET 26 - HN VAL 73 9.28 +/- 0.83 5.790% * 0.2572% (0.80 0.02 0.02) = 0.042% HG2 PRO 23 - HN VAL 73 11.92 +/- 0.63 2.592% * 0.1329% (0.41 0.02 0.02) = 0.010% HG3 GLU- 19 - HN VAL 73 15.79 +/- 1.87 1.281% * 0.2266% (0.70 0.02 0.02) = 0.008% QG GLU- 89 - HN VAL 73 17.90 +/- 1.93 0.878% * 0.2572% (0.80 0.02 0.02) = 0.006% HG3 GLU- 36 - HN VAL 73 18.52 +/- 2.29 0.869% * 0.2572% (0.80 0.02 0.02) = 0.006% QG GLU- 98 - HN VAL 73 20.73 +/- 4.92 0.884% * 0.1679% (0.52 0.02 0.02) = 0.004% QG GLU- 101 - HN VAL 73 24.36 +/- 6.03 0.771% * 0.1918% (0.59 0.02 0.02) = 0.004% HB2 GLU- 36 - HN VAL 73 17.37 +/- 1.70 0.901% * 0.0660% (0.20 0.02 0.02) = 0.002% Distance limit 5.18 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 = 0.827, support = 3.3, residual support = 22.3: HA LEU 68 - HN VAL 73 3.96 +/- 0.85 78.590% * 75.2307% (0.82 3.41 23.22) = 95.940% kept HB3 SER 67 - HN VAL 73 8.29 +/- 1.28 11.295% * 21.8915% (0.89 0.92 0.02) = 4.013% kept QB SER 95 - HN VAL 73 19.22 +/- 6.35 2.162% * 0.4660% (0.87 0.02 0.02) = 0.016% HA VAL 39 - HN VAL 73 20.93 +/- 1.67 0.710% * 0.4829% (0.90 0.02 0.02) = 0.006% HB THR 41 - HN VAL 73 21.73 +/- 2.00 0.728% * 0.4660% (0.87 0.02 0.02) = 0.006% HB3 SER 45 - HN VAL 73 20.53 +/- 1.71 0.699% * 0.4418% (0.82 0.02 0.02) = 0.005% HA LYS+ 33 - HN VAL 73 16.20 +/- 1.47 1.474% * 0.1849% (0.35 0.02 0.02) = 0.004% HA1 GLY 108 - HN VAL 73 38.70 +/-12.70 0.466% * 0.4883% (0.91 0.02 0.02) = 0.004% QB SER 103 - HN VAL 73 26.17 +/- 7.22 1.908% * 0.0863% (0.16 0.02 0.02) = 0.003% HA VAL 38 - HN VAL 73 19.97 +/- 1.74 0.828% * 0.1520% (0.28 0.02 0.02) = 0.002% HD2 PRO 17 - HN VAL 73 18.52 +/- 1.85 1.140% * 0.1097% (0.20 0.02 0.02) = 0.002% Distance limit 5.14 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 = 0.963, support = 5.83, residual support = 73.3: O HA SER 45 - HN MET 46 3.18 +/- 0.22 74.802% * 95.5536% (0.97 10.0 5.84 73.48) = 99.623% kept HB THR 10 - HN MET 46 8.66 +/- 2.40 8.086% * 2.2559% (0.31 1.0 1.48 35.86) = 0.254% kept HA THR 41 - HN MET 46 8.41 +/- 0.94 4.605% * 1.7415% (0.90 1.0 0.39 5.43) = 0.112% kept HA PHE 91 - HN MET 46 12.75 +/- 2.63 2.758% * 0.0937% (0.95 1.0 0.02 0.02) = 0.004% HB THR 11 - HN MET 46 9.76 +/- 1.43 3.835% * 0.0482% (0.49 1.0 0.02 0.02) = 0.003% HA LYS+ 20 - HN MET 46 14.83 +/- 2.29 1.143% * 0.0971% (0.98 1.0 0.02 0.02) = 0.002% HA ASP- 93 - HN MET 46 13.66 +/- 4.03 2.208% * 0.0338% (0.34 1.0 0.02 0.02) = 0.001% HA TYR 100 - HN MET 46 18.43 +/- 5.07 1.151% * 0.0561% (0.57 1.0 0.02 0.02) = 0.001% HA PRO 23 - HN MET 46 18.18 +/- 1.12 0.424% * 0.0956% (0.97 1.0 0.02 0.02) = 0.001% HA MET 96 - HN MET 46 16.83 +/- 4.71 0.989% * 0.0247% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.58 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 = 7.36, residual support = 121.7: O HB2 MET 46 - HN MET 46 3.10 +/- 0.54 79.452% * 98.2926% (0.57 10.0 7.36 121.79) = 99.915% kept HB2 LYS+ 33 - HN MET 46 9.62 +/- 1.73 3.899% * 1.1379% (0.99 1.0 0.13 0.02) = 0.057% HB3 GLU- 36 - HN MET 46 6.23 +/- 1.25 12.935% * 0.1506% (0.87 1.0 0.02 0.02) = 0.025% HG3 PRO 23 - HN MET 46 16.01 +/- 1.17 0.732% * 0.1506% (0.87 1.0 0.02 0.02) = 0.001% HG2 PRO 17 - HN MET 46 17.43 +/- 1.97 0.546% * 0.1390% (0.80 1.0 0.02 0.02) = 0.001% HB3 MET 26 - HN MET 46 14.18 +/- 1.42 1.004% * 0.0592% (0.34 1.0 0.02 0.02) = 0.001% QG MET 102 - HN MET 46 19.00 +/- 5.54 0.933% * 0.0268% (0.15 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN MET 46 18.00 +/- 1.97 0.499% * 0.0433% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.01 A, kept. Peak 558 (5.10, 7.25, 120.33 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 7.43, residual support = 121.8: O HA MET 46 - HN MET 46 2.88 +/- 0.04 94.644% * 99.9509% (0.57 10.0 7.43 121.79) = 99.997% kept HA THR 11 - HN MET 46 8.42 +/- 1.50 5.356% * 0.0491% (0.28 1.0 0.02 0.02) = 0.003% Distance limit 3.69 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 = 7.67, residual support = 121.7: O HB3 MET 46 - HN MET 46 2.50 +/- 0.44 89.478% * 98.8255% (0.98 10.0 7.68 121.79) = 99.949% kept HG2 LYS+ 32 - HN MET 46 7.70 +/- 2.42 4.230% * 0.9452% (0.45 1.0 0.42 4.03) = 0.045% HB2 LEU 35 - HN MET 46 8.13 +/- 1.45 3.208% * 0.0875% (0.87 1.0 0.02 0.02) = 0.003% HG LEU 35 - HN MET 46 9.35 +/- 1.46 2.173% * 0.0875% (0.87 1.0 0.02 0.02) = 0.002% HB2 LEU 50 - HN MET 46 13.91 +/- 0.91 0.705% * 0.0344% (0.34 1.0 0.02 0.02) = 0.000% QB GLU- 3 - HN MET 46 20.91 +/- 1.04 0.206% * 0.0200% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.945, support = 10.3, residual support = 73.4: T HN SER 45 - HN MET 46 2.10 +/- 0.38 94.433% * 98.2170% (0.95 10.00 10.29 73.48) = 99.937% kept HN GLU- 36 - HN MET 46 7.31 +/- 0.80 3.327% * 1.7200% (0.97 1.00 0.34 0.02) = 0.062% HN LEU 37 - HN MET 46 8.49 +/- 0.94 2.241% * 0.0630% (0.61 1.00 0.02 0.02) = 0.002% Distance limit 3.20 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 = 0.976, support = 6.27, residual support = 72.7: HB3 SER 45 - HN MET 46 4.35 +/- 0.27 54.772% * 93.4047% (0.98 6.34 73.48) = 98.829% kept HB THR 41 - HN MET 46 8.84 +/- 1.35 8.955% * 3.5937% (0.61 0.39 5.43) = 0.622% kept HA LYS+ 33 - HN MET 46 7.43 +/- 2.05 16.147% * 1.5200% (0.76 0.13 0.02) = 0.474% kept HA VAL 38 - HN MET 46 11.74 +/- 1.60 7.271% * 0.2066% (0.69 0.02 0.02) = 0.029% HA VAL 39 - HN MET 46 10.77 +/- 1.38 4.049% * 0.2066% (0.69 0.02 0.02) = 0.016% QB SER 95 - HN MET 46 14.51 +/- 4.18 3.811% * 0.1824% (0.61 0.02 0.02) = 0.013% HA LEU 68 - HN MET 46 15.20 +/- 1.18 1.398% * 0.2948% (0.98 0.02 0.02) = 0.008% HB3 SER 67 - HN MET 46 18.61 +/- 1.94 0.820% * 0.2776% (0.92 0.02 0.02) = 0.004% HB3 SER 27 - HN MET 46 12.90 +/- 1.54 2.393% * 0.0527% (0.18 0.02 0.02) = 0.002% HA1 GLY 108 - HN MET 46 33.22 +/- 8.54 0.383% * 0.2609% (0.87 0.02 0.02) = 0.002% Distance limit 4.39 A violated in 0 structures by 0.06 A, kept. Peak 563 (2.23, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 6.75, residual support = 121.7: HG2 MET 46 - HN MET 46 4.23 +/- 0.41 65.060% * 98.9745% (0.84 6.75 121.79) = 99.912% kept HG3 GLU- 36 - HN MET 46 7.26 +/- 1.78 25.978% * 0.1083% (0.31 0.02 0.02) = 0.044% HG2 GLN 49 - HN MET 46 11.08 +/- 1.52 4.855% * 0.3239% (0.92 0.02 0.02) = 0.024% QG GLU- 94 - HN MET 46 13.85 +/- 3.88 2.934% * 0.3386% (0.97 0.02 0.02) = 0.015% HG2 PRO 23 - HN MET 46 16.77 +/- 1.31 1.173% * 0.2548% (0.73 0.02 0.02) = 0.005% Distance limit 4.17 A violated in 0 structures by 0.19 A, kept. Peak 564 (3.71, 7.25, 120.33 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 6.03, residual support = 32.7: HA VAL 43 - HN MET 46 2.95 +/- 0.58 98.727% * 99.7756% (0.61 6.03 32.71) = 99.997% kept HA2 GLY 59 - HN MET 46 14.85 +/- 1.18 1.273% * 0.2244% (0.41 0.02 0.02) = 0.003% Distance limit 4.32 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 = 0.86, support = 8.13, residual support = 35.3: QG2 VAL 84 - HN MET 46 3.43 +/- 1.01 39.104% * 33.8295% (0.84 9.06 36.08) = 56.733% kept QG1 VAL 84 - HN MET 46 4.27 +/- 0.76 21.828% * 26.9073% (1.00 6.03 36.08) = 25.188% kept QG2 THR 10 - HN MET 46 6.13 +/- 1.51 12.860% * 29.1318% (0.72 9.02 35.86) = 16.067% kept QG2 ILE 9 - HN MET 46 8.92 +/- 2.19 5.516% * 6.4568% (0.99 1.46 0.34) = 1.527% kept QG2 ILE 79 - HN MET 46 8.52 +/- 0.90 3.407% * 1.5833% (0.80 0.44 0.02) = 0.231% kept QD1 ILE 9 - HN MET 46 9.74 +/- 2.00 2.770% * 1.7282% (1.00 0.39 0.34) = 0.205% kept QG2 VAL 39 - HN MET 46 7.38 +/- 2.04 8.899% * 0.0876% (0.98 0.02 0.02) = 0.033% QD2 LEU 37 - HN MET 46 9.72 +/- 1.23 2.109% * 0.0716% (0.80 0.02 0.02) = 0.006% QD1 LEU 68 - HN MET 46 12.35 +/- 1.28 1.042% * 0.0776% (0.87 0.02 0.02) = 0.003% HG LEU 71 - HN MET 46 15.03 +/- 1.75 0.672% * 0.0578% (0.65 0.02 0.02) = 0.002% QD1 LEU 50 - HN MET 46 13.93 +/- 0.66 0.674% * 0.0435% (0.49 0.02 0.02) = 0.001% QD1 LEU 7 - HN MET 46 12.18 +/- 1.14 1.118% * 0.0249% (0.28 0.02 0.02) = 0.001% Distance limit 4.34 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 = 0.844, support = 7.07, residual support = 30.6: QG2 VAL 43 - HN MET 46 4.36 +/- 0.60 30.547% * 30.7047% (0.80 7.46 32.71) = 41.713% kept QG2 THR 10 - HN MET 46 6.13 +/- 1.51 17.159% * 45.7415% (0.99 9.02 35.86) = 34.905% kept QG2 THR 41 - HN MET 46 6.30 +/- 1.59 17.656% * 15.0344% (1.00 2.93 5.43) = 11.805% kept QG1 VAL 43 - HN MET 46 4.39 +/- 0.67 30.721% * 8.4697% (0.41 4.01 32.71) = 11.572% kept QG1 VAL 38 - HN MET 46 10.22 +/- 1.45 3.523% * 0.0317% (0.31 0.02 0.02) = 0.005% QG2 THR 106 - HN MET 46 24.45 +/- 6.88 0.395% * 0.0180% (0.18 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.02 A, kept. Peak 567 (9.06, 7.25, 120.33 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.9, residual support = 78.5: T HN ARG+ 47 - HN MET 46 4.52 +/- 0.16 100.000% *100.0000% (0.95 10.00 6.90 78.50) = 100.000% kept Distance limit 4.74 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 = 0.606, support = 5.84, residual support = 73.5: HB2 SER 45 - HN MET 46 3.97 +/- 0.38 91.865% * 98.2841% (0.61 5.84 73.48) = 99.984% kept HA LYS+ 34 - HN MET 46 10.50 +/- 0.75 5.827% * 0.0856% (0.15 0.02 0.02) = 0.006% HA1 GLY 25 - HN MET 46 18.87 +/- 1.31 0.955% * 0.4973% (0.90 0.02 0.02) = 0.005% HA THR 106 - HN MET 46 28.25 +/- 7.45 0.588% * 0.4810% (0.87 0.02 0.02) = 0.003% HB THR 106 - HN MET 46 28.20 +/- 7.98 0.697% * 0.1711% (0.31 0.02 0.02) = 0.001% HA LYS+ 120 - HN MET 46 65.18 +/-14.26 0.067% * 0.4810% (0.87 0.02 0.02) = 0.000% Distance limit 4.59 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 = 0.518, support = 1.39, residual support = 31.4: HA THR 10 - HN MET 46 9.55 +/- 2.30 34.324% * 77.2380% (0.53 1.52 35.86) = 87.661% kept HA GLN 49 - HN MET 46 11.20 +/- 0.31 14.330% * 20.5037% (0.34 0.62 0.02) = 9.715% kept HA ASN 12 - HN MET 46 8.63 +/- 1.90 40.967% * 1.8280% (0.95 0.02 0.02) = 2.476% kept HA ILE 79 - HN MET 46 12.46 +/- 0.72 10.378% * 0.4302% (0.22 0.02 0.02) = 0.148% kept Distance limit 5.48 A violated in 8 structures by 1.41 A, kept. Peak 570 (8.03, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 8.65, residual support = 35.6: T HN ASP- 44 - HN MET 46 3.97 +/- 0.28 91.979% * 99.8398% (0.90 10.00 8.65 35.62) = 99.995% kept HN LYS+ 92 - HN MET 46 13.11 +/- 2.94 6.477% * 0.0630% (0.57 1.00 0.02 0.02) = 0.004% HN ALA 24 - HN MET 46 19.20 +/- 1.03 0.893% * 0.0278% (0.25 1.00 0.02 0.02) = 0.000% HN LYS+ 109 - HN MET 46 34.24 +/- 9.14 0.482% * 0.0499% (0.45 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN MET 46 47.82 +/-11.45 0.170% * 0.0195% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.67 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 = 0.905, support = 7.41, residual support = 216.0: O HB2 LEU 71 - HN LEU 71 2.72 +/- 0.40 64.557% * 94.4102% (0.91 10.0 7.44 218.14) = 98.976% kept HB3 GLN 56 - HN ASP- 54 5.12 +/- 0.69 12.338% * 5.0685% (0.23 1.0 4.26 6.17) = 1.016% kept HB2 LEU 71 - HN ASP- 54 13.39 +/- 3.74 2.140% * 0.0692% (0.67 1.0 0.02 0.02) = 0.002% HB3 GLU- 19 - HN GLU- 8 7.05 +/- 1.05 5.439% * 0.0171% (0.17 1.0 0.02 0.02) = 0.002% QB GLU- 94 - HN ASP- 54 21.49 +/- 7.05 7.147% * 0.0122% (0.12 1.0 0.02 0.02) = 0.001% HG3 PRO 23 - HN LEU 71 10.26 +/- 0.45 1.376% * 0.0265% (0.26 1.0 0.02 0.02) = 0.001% HB2 MET 46 - HN LEU 71 16.43 +/- 1.83 0.449% * 0.0539% (0.52 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN LEU 71 14.81 +/- 2.90 0.589% * 0.0325% (0.31 1.0 0.02 0.02) = 0.000% HB2 LEU 71 - HN GLU- 8 12.57 +/- 1.30 0.864% * 0.0212% (0.20 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LEU 71 19.32 +/- 1.59 0.230% * 0.0763% (0.74 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN ASP- 54 18.36 +/- 2.74 0.291% * 0.0559% (0.54 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN GLU- 8 12.22 +/- 1.88 1.124% * 0.0121% (0.12 1.0 0.02 0.02) = 0.000% HB2 MET 46 - HN ASP- 54 20.75 +/- 1.43 0.192% * 0.0395% (0.38 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN LEU 71 18.61 +/- 1.46 0.257% * 0.0265% (0.26 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 71 18.80 +/- 5.13 0.406% * 0.0167% (0.16 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 8 14.46 +/- 1.71 0.561% * 0.0073% (0.07 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN GLU- 8 13.34 +/- 0.52 0.664% * 0.0059% (0.06 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN ASP- 54 20.54 +/- 2.16 0.191% * 0.0194% (0.19 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLU- 8 14.91 +/- 1.34 0.489% * 0.0059% (0.06 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN GLU- 8 18.33 +/- 4.83 0.600% * 0.0037% (0.04 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN ASP- 54 25.18 +/- 1.44 0.096% * 0.0194% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.03 A, kept. Peak 572 (1.76, 8.09, 120.34 ppm): 27 chemical-shift based assignments, quality = 0.838, support = 7.87, residual support = 215.7: O HB3 LEU 71 - HN LEU 71 3.39 +/- 0.50 26.913% * 65.9370% (0.80 10.0 7.95 218.14) = 60.159% kept QD1 LEU 71 - HN LEU 71 2.99 +/- 0.70 37.794% * 30.1403% (0.92 1.0 7.93 218.14) = 38.616% kept QB ARG+ 78 - HN GLU- 8 4.95 +/- 1.29 11.578% * 2.2035% (0.20 1.0 2.60 10.75) = 0.865% kept HB3 LYS+ 66 - HN LEU 71 5.03 +/- 0.89 10.636% * 0.9577% (0.23 1.0 1.01 49.07) = 0.345% kept QB ARG+ 78 - HN ASP- 54 7.87 +/- 1.06 2.437% * 0.0552% (0.67 1.0 0.02 0.02) = 0.005% HB2 LEU 61 - HN LEU 71 10.05 +/- 2.30 1.837% * 0.0341% (0.41 1.0 0.02 0.17) = 0.002% QD1 LEU 71 - HN ASP- 54 13.02 +/- 3.09 0.776% * 0.0557% (0.67 1.0 0.02 0.02) = 0.001% HB3 LEU 71 - HN ASP- 54 13.56 +/- 3.89 0.870% * 0.0483% (0.58 1.0 0.02 0.02) = 0.001% QB ARG+ 78 - HN LEU 71 12.82 +/- 1.20 0.483% * 0.0753% (0.91 1.0 0.02 0.02) = 0.001% QB LYS+ 109 - HN ASP- 54 38.59 +/-14.77 0.506% * 0.0556% (0.67 1.0 0.02 0.02) = 0.001% HD2 LYS+ 34 - HN LEU 71 15.26 +/- 1.15 0.265% * 0.0635% (0.77 1.0 0.02 0.02) = 0.001% QD1 LEU 71 - HN GLU- 8 11.39 +/- 1.63 0.773% * 0.0171% (0.21 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN GLU- 8 8.00 +/- 0.81 1.870% * 0.0047% (0.06 1.0 0.02 2.22) = 0.000% HD2 LYS+ 34 - HN GLU- 8 12.34 +/- 1.89 0.613% * 0.0143% (0.17 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN LEU 71 35.69 +/-12.27 0.100% * 0.0758% (0.92 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HN GLU- 8 13.23 +/- 1.60 0.490% * 0.0148% (0.18 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN LEU 71 19.87 +/- 1.52 0.123% * 0.0492% (0.60 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN ASP- 54 17.28 +/- 1.42 0.202% * 0.0250% (0.30 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN LEU 71 16.67 +/- 1.56 0.230% * 0.0211% (0.26 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ASP- 54 22.89 +/- 1.88 0.077% * 0.0465% (0.56 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ASP- 54 18.02 +/- 4.17 0.257% * 0.0139% (0.17 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN GLU- 8 14.47 +/- 1.94 0.406% * 0.0077% (0.09 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN GLU- 8 15.61 +/- 1.93 0.268% * 0.0110% (0.13 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HN GLU- 8 34.73 +/-11.82 0.126% * 0.0170% (0.21 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ASP- 54 20.25 +/- 1.29 0.117% * 0.0155% (0.19 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN ASP- 54 26.81 +/- 1.79 0.049% * 0.0360% (0.44 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN GLU- 8 17.48 +/- 2.18 0.206% * 0.0043% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.125, support = 4.14, residual support = 29.3: HA ASP- 55 - HN ASP- 54 4.08 +/- 0.27 60.371% * 70.7981% (0.12 4.22 29.86) = 98.169% kept HB THR 62 - HN LEU 71 12.11 +/- 2.27 6.397% * 7.5053% (0.48 0.11 2.45) = 1.103% kept HB2 SER 27 - HN LEU 71 8.93 +/- 0.98 6.568% * 2.5259% (0.89 0.02 0.02) = 0.381% kept HA LYS+ 109 - HN ASP- 54 43.67 +/-16.25 1.406% * 1.8796% (0.66 0.02 0.02) = 0.061% HA LEU 35 - HN GLU- 8 10.60 +/- 2.20 5.545% * 0.2206% (0.08 0.02 0.02) = 0.028% HA THR 111 - HN ASP- 54 48.99 +/-16.53 0.694% * 1.6633% (0.58 0.02 0.02) = 0.027% HA LEU 35 - HN LEU 71 16.33 +/- 1.35 1.095% * 0.9823% (0.35 0.02 0.02) = 0.025% HA VAL 82 - HN LEU 71 18.24 +/- 1.19 0.733% * 1.3770% (0.48 0.02 0.02) = 0.023% HA SER 95 - HN LEU 71 21.59 +/- 7.18 2.291% * 0.4038% (0.14 0.02 0.02) = 0.021% HB2 SER 27 - HN ASP- 54 21.70 +/- 2.86 0.491% * 1.8506% (0.65 0.02 0.02) = 0.021% HA LYS+ 109 - HN LEU 71 40.27 +/-13.41 0.328% * 2.5655% (0.90 0.02 0.02) = 0.019% HA VAL 82 - HN GLU- 8 12.35 +/- 0.77 2.318% * 0.3093% (0.11 0.02 0.02) = 0.016% HB THR 62 - HN ASP- 54 18.82 +/- 1.55 0.681% * 1.0089% (0.35 0.02 0.02) = 0.016% HA ASP- 55 - HN LEU 71 15.49 +/- 2.58 1.405% * 0.4584% (0.16 0.02 0.02) = 0.015% HA VAL 82 - HN ASP- 54 19.33 +/- 1.48 0.598% * 1.0089% (0.35 0.02 0.02) = 0.014% HB2 SER 27 - HN GLU- 8 17.21 +/- 1.14 0.879% * 0.5674% (0.20 0.02 0.02) = 0.011% HA SER 95 - HN ASP- 54 25.40 +/- 6.81 1.646% * 0.2959% (0.10 0.02 0.02) = 0.011% HA ASP- 55 - HN GLU- 8 11.65 +/- 2.26 4.010% * 0.1030% (0.04 0.02 0.02) = 0.009% HA THR 111 - HN LEU 71 45.63 +/-13.75 0.163% * 2.2703% (0.80 0.02 0.02) = 0.009% HA LEU 35 - HN ASP- 54 21.73 +/- 1.86 0.438% * 0.7197% (0.25 0.02 0.02) = 0.007% HB THR 62 - HN GLU- 8 17.60 +/- 1.90 0.850% * 0.3093% (0.11 0.02 0.02) = 0.006% HA LYS+ 109 - HN GLU- 8 39.40 +/-12.89 0.370% * 0.5763% (0.20 0.02 0.02) = 0.005% HA THR 111 - HN GLU- 8 45.17 +/-12.72 0.140% * 0.5100% (0.18 0.02 0.02) = 0.002% HA SER 95 - HN GLU- 8 21.56 +/- 4.00 0.584% * 0.0907% (0.03 0.02 0.02) = 0.001% Distance limit 3.59 A violated in 0 structures by 0.48 A, kept. Peak 574 (7.66, 8.09, 120.34 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 10.2, residual support = 69.3: T HN GLY 72 - HN LEU 71 2.33 +/- 0.25 95.063% * 98.8962% (0.91 10.00 10.23 69.30) = 99.989% kept T HN GLY 72 - HN ASP- 54 12.10 +/- 3.12 1.157% * 0.7245% (0.67 10.00 0.02 0.02) = 0.009% T HN GLY 72 - HN GLU- 8 13.05 +/- 0.96 0.629% * 0.2221% (0.20 10.00 0.02 0.02) = 0.001% HN LYS+ 33 - HN LEU 71 13.19 +/- 1.11 0.630% * 0.0605% (0.56 1.00 0.02 0.02) = 0.000% HN LYS+ 33 - HN GLU- 8 13.85 +/- 1.76 0.614% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% HN PHE 16 - HN GLU- 8 10.63 +/- 1.35 1.420% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HN LYS+ 33 - HN ASP- 54 22.30 +/- 1.27 0.122% * 0.0443% (0.41 1.00 0.02 0.02) = 0.000% HN PHE 16 - HN ASP- 54 19.40 +/- 2.33 0.239% * 0.0145% (0.13 1.00 0.02 0.02) = 0.000% HN PHE 16 - HN LEU 71 22.36 +/- 1.57 0.126% * 0.0197% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.821, support = 8.25, residual support = 216.6: QD2 LEU 71 - HN LEU 71 3.48 +/- 0.59 59.352% * 93.0369% (0.83 8.30 218.14) = 99.300% kept QG2 THR 10 - HN GLU- 8 8.03 +/- 0.52 5.918% * 4.5777% (0.20 1.67 0.70) = 0.487% kept QB ALA 81 - HN GLU- 8 7.26 +/- 0.58 7.815% * 0.9221% (0.19 0.37 0.02) = 0.130% kept HB3 LEU 50 - HN LEU 71 7.42 +/- 1.61 10.390% * 0.2241% (0.83 0.02 0.02) = 0.042% HB3 LEU 50 - HN ASP- 54 9.76 +/- 0.67 3.049% * 0.1642% (0.60 0.02 0.02) = 0.009% QD2 LEU 71 - HN ASP- 54 13.10 +/- 3.30 2.877% * 0.1642% (0.60 0.02 0.02) = 0.008% QB ALA 81 - HN LEU 71 12.06 +/- 1.33 1.651% * 0.2241% (0.83 0.02 0.02) = 0.007% QG2 THR 10 - HN LEU 71 13.62 +/- 1.81 1.316% * 0.2434% (0.90 0.02 0.02) = 0.006% HB3 LEU 50 - HN GLU- 8 9.38 +/- 0.92 3.991% * 0.0503% (0.19 0.02 0.02) = 0.004% QG2 THR 10 - HN ASP- 54 14.46 +/- 1.37 1.061% * 0.1783% (0.66 0.02 0.02) = 0.003% QB ALA 81 - HN ASP- 54 14.53 +/- 0.64 0.963% * 0.1642% (0.60 0.02 0.02) = 0.003% QD2 LEU 71 - HN GLU- 8 12.66 +/- 1.40 1.617% * 0.0503% (0.19 0.02 0.02) = 0.001% Distance limit 3.85 A violated in 0 structures by 0.03 A, kept. Peak 576 (2.45, 8.09, 120.34 ppm): 12 chemical-shift based assignments, quality = 0.328, support = 4.52, residual support = 42.3: O HB3 ASP- 54 - HN ASP- 54 3.31 +/- 0.18 88.986% * 98.8622% (0.33 10.0 4.52 42.31) = 99.991% kept HB3 ASP- 54 - HN LEU 71 15.95 +/- 4.09 2.086% * 0.1349% (0.45 1.0 0.02 0.02) = 0.003% HB3 ASP- 83 - HN LEU 71 21.69 +/- 1.35 0.333% * 0.2405% (0.80 1.0 0.02 0.02) = 0.001% HB3 ASP- 90 - HN LEU 71 23.37 +/- 2.86 0.396% * 0.1793% (0.60 1.0 0.02 0.02) = 0.001% QB ASP- 15 - HN GLU- 8 11.73 +/- 1.95 4.073% * 0.0173% (0.06 1.0 0.02 0.02) = 0.001% QB ASP- 15 - HN ASP- 54 18.05 +/- 3.29 1.040% * 0.0565% (0.19 1.0 0.02 0.02) = 0.001% HB3 ASP- 83 - HN ASP- 54 23.99 +/- 1.64 0.247% * 0.1762% (0.58 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 54 23.34 +/- 3.30 0.318% * 0.1314% (0.44 1.0 0.02 0.02) = 0.000% HB3 ASP- 83 - HN GLU- 8 16.74 +/- 1.18 0.733% * 0.0540% (0.18 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 21.52 +/- 2.41 0.418% * 0.0771% (0.26 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN GLU- 8 16.15 +/- 1.88 0.890% * 0.0303% (0.10 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN GLU- 8 19.93 +/- 2.24 0.480% * 0.0403% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.02 A, kept. Peak 579 (0.83, 8.09, 120.34 ppm): 33 chemical-shift based assignments, quality = 0.836, support = 7.66, residual support = 195.7: HG LEU 71 - HN LEU 71 2.85 +/- 0.66 36.288% * 63.2866% (0.91 8.12 218.14) = 88.928% kept QD1 ILE 9 - HN GLU- 8 4.76 +/- 1.97 23.123% * 4.1575% (0.14 3.43 6.88) = 3.723% kept QD1 LEU 68 - HN LEU 71 6.21 +/- 0.33 4.451% * 17.6033% (0.38 5.45 36.91) = 3.034% kept QG2 ILE 79 - HN GLU- 8 4.54 +/- 0.74 11.685% * 6.0655% (0.20 3.46 9.47) = 2.744% kept QG2 ILE 9 - HN GLU- 8 5.60 +/- 1.11 7.420% * 4.7622% (0.17 3.37 6.88) = 1.368% kept QG2 THR 10 - HN GLU- 8 8.03 +/- 0.52 2.033% * 2.0362% (0.14 1.67 0.70) = 0.160% kept QG2 ILE 79 - HN LEU 71 9.24 +/- 0.99 1.453% * 0.1559% (0.91 0.02 0.02) = 0.009% QD2 LEU 61 - HN LEU 71 8.81 +/- 2.16 3.004% * 0.0590% (0.35 0.02 0.17) = 0.007% QG2 ILE 9 - HN LEU 71 13.46 +/- 1.92 0.601% * 0.1259% (0.74 0.02 0.02) = 0.003% QG2 ILE 79 - HN ASP- 54 11.76 +/- 0.85 0.648% * 0.1142% (0.67 0.02 0.02) = 0.003% QG2 THR 10 - HN LEU 71 13.62 +/- 1.81 0.617% * 0.1083% (0.63 0.02 0.02) = 0.003% QG2 VAL 84 - HN LEU 71 13.89 +/- 1.41 0.429% * 0.1541% (0.90 0.02 0.02) = 0.003% QD1 ILE 9 - HN LEU 71 13.32 +/- 1.76 0.468% * 0.1080% (0.63 0.02 0.02) = 0.002% QG1 VAL 84 - HN LEU 71 15.11 +/- 1.63 0.327% * 0.1202% (0.70 0.02 0.02) = 0.002% HG LEU 71 - HN ASP- 54 15.61 +/- 3.83 0.314% * 0.1142% (0.67 0.02 0.02) = 0.001% QG2 ILE 9 - HN ASP- 54 14.49 +/- 2.47 0.349% * 0.0923% (0.54 0.02 0.02) = 0.001% QD1 LEU 68 - HN GLU- 8 8.40 +/- 1.63 2.043% * 0.0145% (0.08 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 54 14.46 +/- 1.37 0.358% * 0.0793% (0.46 0.02 0.02) = 0.001% QD1 ILE 9 - HN ASP- 54 14.15 +/- 2.38 0.329% * 0.0791% (0.46 0.02 0.02) = 0.001% QG2 VAL 39 - HN LEU 71 18.05 +/- 1.49 0.168% * 0.1314% (0.77 0.02 0.02) = 0.001% QD1 LEU 68 - HN ASP- 54 13.48 +/- 1.97 0.420% * 0.0474% (0.28 0.02 0.02) = 0.001% QG2 VAL 84 - HN ASP- 54 17.87 +/- 1.35 0.172% * 0.1129% (0.66 0.02 0.02) = 0.001% QG2 VAL 39 - HN GLU- 8 12.08 +/- 1.56 0.550% * 0.0295% (0.17 0.02 0.02) = 0.001% QD2 LEU 61 - HN ASP- 54 14.31 +/- 1.42 0.344% * 0.0432% (0.25 0.02 0.02) = 0.001% QG2 VAL 84 - HN GLU- 8 13.12 +/- 1.26 0.400% * 0.0346% (0.20 0.02 0.02) = 0.001% QG1 VAL 84 - HN ASP- 54 19.54 +/- 0.98 0.124% * 0.0881% (0.52 0.02 0.02) = 0.000% HG LEU 71 - HN GLU- 8 14.65 +/- 1.22 0.302% * 0.0350% (0.20 0.02 0.02) = 0.000% QD2 LEU 37 - HN LEU 71 17.66 +/- 1.44 0.196% * 0.0536% (0.31 0.02 0.02) = 0.000% QG2 VAL 39 - HN ASP- 54 21.07 +/- 1.80 0.106% * 0.0962% (0.56 0.02 0.02) = 0.000% QG1 VAL 84 - HN GLU- 8 14.88 +/- 1.30 0.279% * 0.0270% (0.16 0.02 0.02) = 0.000% QD2 LEU 61 - HN GLU- 8 12.80 +/- 1.75 0.510% * 0.0133% (0.08 0.02 0.02) = 0.000% QD2 LEU 37 - HN GLU- 8 13.17 +/- 2.07 0.407% * 0.0120% (0.07 0.02 0.02) = 0.000% QD2 LEU 37 - HN ASP- 54 22.90 +/- 1.68 0.080% * 0.0393% (0.23 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 580 (1.58, 8.09, 120.34 ppm): 30 chemical-shift based assignments, quality = 0.598, support = 2.54, residual support = 19.0: QD LYS+ 58 - HN LEU 71 7.10 +/- 2.76 17.336% * 22.6133% (0.92 1.66 6.81) = 32.134% kept QD LYS+ 66 - HN LEU 71 4.62 +/- 1.17 26.131% * 12.5628% (0.52 1.63 49.07) = 26.909% kept QD LYS+ 69 - HN LEU 71 5.49 +/- 0.72 12.813% * 24.0800% (0.38 4.29 11.23) = 25.291% kept HB3 LYS+ 58 - HN LEU 71 8.38 +/- 2.95 6.178% * 23.2138% (0.41 3.85 6.81) = 11.755% kept HB3 LYS+ 58 - HN ASP- 54 7.19 +/- 1.33 6.387% * 3.3109% (0.30 0.75 0.02) = 1.733% kept HB2 LEU 57 - HN ASP- 54 9.16 +/- 0.80 2.377% * 8.4273% (0.65 0.87 0.02) = 1.642% kept HB2 LEU 57 - HN LEU 71 13.40 +/- 2.06 0.839% * 3.1433% (0.89 0.24 0.02) = 0.216% kept QD LYS+ 58 - HN ASP- 54 6.56 +/- 1.56 11.586% * 0.1996% (0.67 0.02 0.02) = 0.190% kept HG2 ARG+ 47 - HN LEU 71 14.27 +/- 2.14 0.792% * 0.2730% (0.92 0.02 0.02) = 0.018% HB3 GLN 49 - HN LEU 71 12.52 +/- 1.43 1.110% * 0.1656% (0.56 0.02 0.02) = 0.015% HG3 LYS+ 34 - HN LEU 71 14.21 +/- 1.39 0.661% * 0.2520% (0.85 0.02 0.02) = 0.014% HB3 GLN 49 - HN ASP- 54 12.30 +/- 1.45 1.069% * 0.1213% (0.41 0.02 0.02) = 0.011% QB ARG+ 115 - HN LEU 71 49.90 +/-14.61 0.346% * 0.2706% (0.91 0.02 0.02) = 0.008% QD LYS+ 69 - HN ASP- 54 13.97 +/- 2.73 1.116% * 0.0822% (0.28 0.02 0.02) = 0.008% QB ARG+ 115 - HN ASP- 54 53.06 +/-16.33 0.407% * 0.1982% (0.67 0.02 0.02) = 0.007% HG2 ARG+ 47 - HN ASP- 54 17.03 +/- 1.60 0.392% * 0.2000% (0.67 0.02 0.02) = 0.006% QD LYS+ 66 - HN ASP- 54 15.44 +/- 2.74 0.655% * 0.1132% (0.38 0.02 0.02) = 0.006% HG3 LYS+ 34 - HN GLU- 8 11.84 +/- 1.61 1.263% * 0.0566% (0.19 0.02 0.02) = 0.006% HB3 GLN 49 - HN GLU- 8 10.04 +/- 1.22 1.921% * 0.0372% (0.13 0.02 0.02) = 0.006% QD LYS+ 58 - HN GLU- 8 11.73 +/- 0.85 1.089% * 0.0612% (0.21 0.02 0.02) = 0.005% HG2 ARG+ 47 - HN GLU- 8 12.31 +/- 1.04 0.981% * 0.0613% (0.21 0.02 0.02) = 0.005% HB2 LEU 57 - HN GLU- 8 12.86 +/- 1.71 0.919% * 0.0592% (0.20 0.02 0.02) = 0.004% HB3 LYS+ 58 - HN GLU- 8 10.97 +/- 1.16 1.405% * 0.0271% (0.09 0.02 0.02) = 0.003% HG3 LYS+ 34 - HN ASP- 54 22.10 +/- 2.20 0.165% * 0.1846% (0.62 0.02 0.02) = 0.003% HB3 LEU 37 - HN LEU 71 20.97 +/- 1.61 0.212% * 0.0843% (0.28 0.02 0.02) = 0.001% QD LYS+ 69 - HN GLU- 8 14.15 +/- 0.87 0.663% * 0.0252% (0.08 0.02 0.02) = 0.001% QD LYS+ 66 - HN GLU- 8 16.14 +/- 1.63 0.457% * 0.0347% (0.12 0.02 0.02) = 0.001% HB3 LEU 37 - HN GLU- 8 16.04 +/- 2.18 0.594% * 0.0189% (0.06 0.02 0.02) = 0.001% HB3 LEU 37 - HN ASP- 54 27.59 +/- 1.71 0.087% * 0.0617% (0.21 0.02 0.02) = 0.000% QB ARG+ 115 - HN GLU- 8 49.88 +/-12.90 0.048% * 0.0608% (0.20 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.704, support = 6.15, residual support = 57.7: HB2 ASP- 70 - HN LEU 71 3.33 +/- 0.31 39.449% * 40.0737% (0.89 1.0 8.43 73.66) = 50.078% kept O HB2 ASP- 54 - HN ASP- 54 3.76 +/- 0.23 28.150% * 55.1326% (0.52 10.0 3.90 42.31) = 49.164% kept HB2 ASP- 63 - HN LEU 71 7.38 +/- 1.52 5.997% * 3.2159% (0.89 1.0 0.68 6.75) = 0.611% kept HE3 LYS+ 58 - HN LEU 71 8.90 +/- 3.42 6.771% * 0.5592% (0.18 1.0 0.57 6.81) = 0.120% kept HD3 ARG+ 74 - HN LEU 71 9.67 +/- 1.66 2.384% * 0.0965% (0.90 1.0 0.02 0.02) = 0.007% HB2 ASP- 30 - HN LEU 71 10.74 +/- 0.86 1.264% * 0.0950% (0.89 1.0 0.02 0.02) = 0.004% HD3 ARG+ 74 - HN ASP- 54 11.01 +/- 2.07 1.677% * 0.0707% (0.66 1.0 0.02 0.02) = 0.004% HE3 LYS+ 58 - HN ASP- 54 7.68 +/- 1.90 6.380% * 0.0143% (0.13 1.0 0.02 0.02) = 0.003% HB2 ASP- 54 - HN LEU 71 16.53 +/- 4.15 0.670% * 0.0753% (0.70 1.0 0.02 0.02) = 0.002% HE3 LYS+ 33 - HN LEU 71 14.81 +/- 1.45 0.501% * 0.0715% (0.67 1.0 0.02 0.02) = 0.001% HB2 ASP- 70 - HN ASP- 54 16.56 +/- 3.28 0.468% * 0.0696% (0.65 1.0 0.02 0.02) = 0.001% HB2 ASP- 63 - HN ASP- 54 18.15 +/- 2.38 0.312% * 0.0696% (0.65 1.0 0.02 0.02) = 0.001% HB3 PHE 16 - HN GLU- 8 11.40 +/- 0.95 1.042% * 0.0198% (0.19 1.0 0.02 0.02) = 0.001% HD3 ARG+ 74 - HN GLU- 8 12.32 +/- 1.04 0.856% * 0.0217% (0.20 1.0 0.02 0.02) = 0.001% HB3 PHE 16 - HN ASP- 54 19.77 +/- 2.79 0.273% * 0.0647% (0.60 1.0 0.02 0.02) = 0.001% HB2 ASP- 30 - HN ASP- 54 22.15 +/- 2.12 0.150% * 0.0696% (0.65 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HN GLU- 8 15.13 +/- 1.16 0.465% * 0.0213% (0.20 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN LEU 71 23.89 +/- 1.49 0.111% * 0.0883% (0.83 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN LEU 71 15.43 +/- 1.48 0.444% * 0.0195% (0.18 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN GLU- 8 16.10 +/- 2.01 0.411% * 0.0169% (0.16 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN GLU- 8 16.66 +/- 2.06 0.413% * 0.0161% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN GLU- 8 17.30 +/- 1.26 0.308% * 0.0213% (0.20 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN GLU- 8 17.13 +/- 0.96 0.303% * 0.0213% (0.20 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN ASP- 54 24.44 +/- 1.30 0.107% * 0.0524% (0.49 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN GLU- 8 13.90 +/- 1.25 0.632% * 0.0044% (0.04 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN GLU- 8 16.90 +/- 2.00 0.364% * 0.0044% (0.04 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ASP- 54 25.14 +/- 1.46 0.097% * 0.0143% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.61 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 = 4.4, residual support = 25.6: O HA2 GLY 53 - HN ASP- 54 3.39 +/- 0.32 87.265% * 98.5315% (0.10 10.0 4.40 25.62) = 99.980% kept HA2 GLY 53 - HN LEU 71 12.56 +/- 4.15 9.932% * 0.1345% (0.14 1.0 0.02 0.02) = 0.016% HA2 GLY 40 - HN LEU 71 24.07 +/- 0.99 0.256% * 0.6661% (0.70 1.0 0.02 0.02) = 0.002% HA2 GLY 40 - HN GLU- 8 17.05 +/- 1.20 0.743% * 0.1496% (0.16 1.0 0.02 0.02) = 0.001% HA2 GLY 40 - HN ASP- 54 28.78 +/- 1.38 0.154% * 0.4880% (0.52 1.0 0.02 0.02) = 0.001% HA2 GLY 53 - HN GLU- 8 14.28 +/- 1.78 1.651% * 0.0302% (0.03 1.0 0.02 0.02) = 0.001% Distance limit 4.61 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 = 0.589, support = 0.72, residual support = 0.449: QB ALA 24 - HN LEU 71 6.06 +/- 0.57 22.073% * 65.1114% (0.67 0.75 0.52) = 79.112% kept QD1 LEU 31 - HN LEU 71 7.17 +/- 1.81 16.440% * 15.9101% (0.35 0.35 0.02) = 14.398% kept QG2 THR 10 - HN GLU- 8 8.03 +/- 0.52 9.427% * 8.6789% (0.04 1.67 0.70) = 4.504% kept QG1 VAL 4 - HN LEU 71 10.67 +/- 0.58 3.862% * 2.3076% (0.89 0.02 0.02) = 0.491% kept QD1 ILE 48 - HN LEU 71 9.77 +/- 1.41 5.895% * 1.2580% (0.48 0.02 0.02) = 0.408% kept QG1 VAL 4 - HN GLU- 8 9.02 +/- 0.34 6.513% * 0.5183% (0.20 0.02 0.02) = 0.186% kept QB ALA 24 - HN ASP- 54 13.24 +/- 1.95 2.626% * 1.2721% (0.49 0.02 0.02) = 0.184% kept QD1 ILE 48 - HN GLU- 8 8.08 +/- 1.16 10.916% * 0.2826% (0.11 0.02 0.02) = 0.170% kept QG1 VAL 4 - HN ASP- 54 15.88 +/- 1.18 1.296% * 1.6906% (0.65 0.02 0.02) = 0.121% kept QD1 LEU 31 - HN GLU- 8 8.62 +/- 2.10 9.881% * 0.2016% (0.08 0.02 0.02) = 0.110% kept QD1 ILE 48 - HN ASP- 54 14.35 +/- 0.66 1.628% * 0.9217% (0.35 0.02 0.02) = 0.083% QB ALA 24 - HN GLU- 8 10.96 +/- 0.47 3.580% * 0.3900% (0.15 0.02 0.02) = 0.077% QD1 LEU 31 - HN ASP- 54 14.23 +/- 1.85 1.906% * 0.6575% (0.25 0.02 0.02) = 0.069% QG2 THR 10 - HN LEU 71 13.62 +/- 1.81 2.257% * 0.4615% (0.18 0.02 0.02) = 0.057% QG2 THR 10 - HN ASP- 54 14.46 +/- 1.37 1.700% * 0.3381% (0.13 0.02 0.02) = 0.032% Distance limit 5.17 A violated in 0 structures by 0.09 A, kept. Not enough total support, support cutoff is 0.86 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 = 7.53: O QB TRP 117 - HN TRP 117 2.43 +/- 0.24 100.000% *100.0000% (0.16 10.0 1.00 7.53) = 100.000% kept Distance limit 5.17 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 2.35 +/- 0.16 98.805% * 97.0102% (0.05 10.0 1.00 1.00) = 99.994% kept HA LEU 71 - HN TRP 117 60.05 +/-16.93 0.718% * 0.5638% (0.15 1.0 0.02 0.02) = 0.004% HA MET 26 - HN TRP 117 59.87 +/-15.96 0.122% * 0.6162% (0.16 1.0 0.02 0.02) = 0.001% HA GLU- 3 - HN TRP 117 63.81 +/-18.63 0.159% * 0.2584% (0.07 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN TRP 117 52.93 +/-10.49 0.035% * 0.6162% (0.16 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN TRP 117 46.29 +/- 6.36 0.023% * 0.4565% (0.12 1.0 0.02 0.02) = 0.000% HB THR 62 - HN TRP 117 58.45 +/-14.03 0.069% * 0.1400% (0.04 1.0 0.02 0.02) = 0.000% HA LEU 35 - HN TRP 117 58.10 +/-14.49 0.042% * 0.2144% (0.06 1.0 0.02 0.02) = 0.000% HB THR 85 - HN TRP 117 54.85 +/-12.62 0.028% * 0.1244% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 5.02 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 56.07 +/-12.63 100.000% *100.0000% (0.09 0.02 0.02) = 100.000% kept Distance limit 5.47 A violated in 20 structures by 50.60 A, eliminated. Peak unassigned. Peak 589 (4.66, 7.95, 120.51 ppm): 7 chemical-shift based assignments, quality = 0.116, support = 0.02, residual support = 0.02: HA SER 67 - HN TRP 117 60.08 +/-16.42 14.903% * 22.6045% (0.15 0.02 0.02) = 23.505% kept HA LEU 61 - HN TRP 117 58.65 +/-14.12 14.080% * 22.6045% (0.15 0.02 0.02) = 22.208% kept HA ARG+ 47 - HN TRP 117 57.10 +/-13.09 15.099% * 17.7814% (0.12 0.02 0.02) = 18.733% kept HA MET 18 - HN TRP 117 60.25 +/-14.31 13.221% * 14.8522% (0.10 0.02 0.02) = 13.701% kept HA SER 27 - HN TRP 117 59.00 +/-15.24 14.480% * 8.3528% (0.06 0.02 0.02) = 8.439% kept HA PRO 17 - HN TRP 117 59.92 +/-14.05 13.244% * 8.3528% (0.06 0.02 0.02) = 7.719% kept HA ASP- 15 - HN TRP 117 58.91 +/-12.63 14.973% * 5.4517% (0.04 0.02 0.02) = 5.695% kept Distance limit 5.50 A violated in 20 structures by 36.14 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 = 0.404, support = 8.28, residual support = 116.3: O HB2 LYS+ 21 - HN LYS+ 21 2.88 +/- 0.39 56.372% * 64.7679% (0.43 10.0 8.24 118.73) = 85.201% kept QD LYS+ 21 - HN LYS+ 21 3.70 +/- 1.11 36.929% * 14.7711% (0.21 1.0 9.29 118.73) = 12.729% kept HG12 ILE 9 - HN LYS+ 21 8.11 +/- 2.16 4.406% * 20.0754% (0.70 1.0 3.80 0.76) = 2.064% kept QG LYS+ 33 - HN LYS+ 21 12.33 +/- 1.66 0.935% * 0.1134% (0.75 1.0 0.02 0.02) = 0.002% HB3 ARG+ 47 - HN LYS+ 21 16.74 +/- 2.15 0.366% * 0.1141% (0.75 1.0 0.02 0.02) = 0.001% QD LYS+ 32 - HN LYS+ 21 13.01 +/- 1.46 0.683% * 0.0557% (0.37 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LYS+ 21 16.34 +/- 1.35 0.309% * 0.1024% (0.67 1.0 0.02 0.02) = 0.001% Distance limit 3.37 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 = 0.518, support = 10.9, residual support = 141.3: O HA LYS+ 20 - HN LYS+ 21 2.25 +/- 0.07 95.110% * 89.2739% (0.52 10.0 10.95 141.62) = 99.793% kept HA PRO 23 - HN LYS+ 21 8.56 +/- 0.18 1.729% * 10.0150% (0.70 1.0 1.67 0.02) = 0.204% kept HA THR 41 - HN LYS+ 21 14.70 +/- 2.81 0.573% * 0.1274% (0.74 1.0 0.02 0.02) = 0.001% HB THR 11 - HN LYS+ 21 14.22 +/- 1.86 0.451% * 0.1127% (0.65 1.0 0.02 0.02) = 0.001% HA ASP- 93 - HN LYS+ 21 22.20 +/- 4.65 0.371% * 0.0944% (0.55 1.0 0.02 0.02) = 0.000% HA MET 96 - HN LYS+ 21 23.32 +/- 6.37 0.307% * 0.0788% (0.46 1.0 0.02 0.02) = 0.000% HA SER 45 - HN LYS+ 21 18.49 +/- 2.20 0.223% * 0.0841% (0.49 1.0 0.02 0.02) = 0.000% HA THR 14 - HN LYS+ 21 16.15 +/- 1.81 0.330% * 0.0534% (0.31 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN LYS+ 21 24.03 +/- 8.01 0.479% * 0.0289% (0.17 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN LYS+ 21 22.84 +/- 3.88 0.165% * 0.0788% (0.46 1.0 0.02 0.02) = 0.000% HA THR 62 - HN LYS+ 21 19.44 +/- 2.05 0.162% * 0.0201% (0.12 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN LYS+ 21 23.67 +/- 2.62 0.100% * 0.0324% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.697, support = 8.3, residual support = 119.8: O HB3 LYS+ 21 - HN LYS+ 21 2.58 +/- 0.44 54.405% * 66.6553% (0.74 10.0 8.23 118.73) = 88.498% kept QG LYS+ 21 - HN LYS+ 21 3.63 +/- 0.55 27.080% * 9.9691% (0.26 1.0 8.60 118.73) = 6.588% kept HG2 LYS+ 20 - HN LYS+ 21 4.94 +/- 0.52 8.790% * 22.8593% (0.55 1.0 9.26 141.62) = 4.904% kept QG2 THR 10 - HN LYS+ 21 11.46 +/- 0.98 0.675% * 0.2952% (0.28 1.0 0.24 0.02) = 0.005% HB3 LEU 35 - HN LYS+ 21 9.15 +/- 2.43 6.361% * 0.0210% (0.23 1.0 0.02 0.02) = 0.003% HG12 ILE 48 - HN LYS+ 21 12.62 +/- 2.48 0.754% * 0.0467% (0.52 1.0 0.02 0.02) = 0.001% HB3 LEU 31 - HN LYS+ 21 9.84 +/- 1.87 1.249% * 0.0151% (0.17 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HN LYS+ 21 16.84 +/- 1.81 0.232% * 0.0440% (0.49 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HN LYS+ 21 21.14 +/- 4.20 0.203% * 0.0440% (0.49 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LYS+ 21 16.34 +/- 1.35 0.230% * 0.0293% (0.32 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HN LYS+ 21 63.67 +/-15.13 0.021% * 0.0210% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.651, support = 11.8, residual support = 141.5: HB3 LYS+ 20 - HN LYS+ 21 3.70 +/- 0.55 49.678% * 68.0916% (0.75 12.13 141.62) = 74.787% kept HG3 LYS+ 20 - HN LYS+ 21 4.29 +/- 0.87 37.612% * 30.2431% (0.37 10.97 141.62) = 25.149% kept QG2 THR 10 - HN LYS+ 21 11.46 +/- 0.98 1.662% * 1.1680% (0.66 0.24 0.02) = 0.043% QG2 THR 14 - HN LYS+ 21 11.76 +/- 1.99 2.517% * 0.1110% (0.74 0.02 0.02) = 0.006% HB3 LEU 68 - HN LYS+ 21 11.13 +/- 0.55 1.835% * 0.1046% (0.70 0.02 0.02) = 0.004% QG2 THR 2 - HN LYS+ 21 11.78 +/- 0.63 1.559% * 0.1123% (0.75 0.02 0.02) = 0.004% HG3 ARG+ 78 - HN LYS+ 21 12.10 +/- 1.06 1.439% * 0.1046% (0.70 0.02 0.02) = 0.003% QG2 THR 11 - HN LYS+ 21 10.64 +/- 1.86 2.305% * 0.0425% (0.28 0.02 0.02) = 0.002% HG3 LYS+ 32 - HN LYS+ 21 13.54 +/- 1.84 1.392% * 0.0224% (0.15 0.02 0.02) = 0.001% Distance limit 3.67 A violated in 0 structures by 0.04 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 = 8.98, residual support = 118.6: O HA LYS+ 21 - HN LYS+ 21 2.88 +/- 0.04 95.854% * 98.2355% (0.65 10.0 8.98 118.73) = 99.922% kept HA TYR 5 - HN LYS+ 21 8.31 +/- 0.48 4.146% * 1.7645% (0.26 1.0 0.91 4.80) = 0.078% Distance limit 4.02 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 = 0.746, support = 9.44, residual support = 141.6: HD2 LYS+ 20 - HN LYS+ 21 3.31 +/- 0.96 87.863% * 99.2177% (0.75 9.44 141.62) = 99.984% kept QB GLU- 3 - HN LYS+ 21 12.51 +/- 0.51 2.538% * 0.1698% (0.60 0.02 0.02) = 0.005% HB2 LEU 61 - HN LYS+ 21 17.22 +/- 2.48 1.404% * 0.2079% (0.74 0.02 0.02) = 0.003% QD1 LEU 71 - HN LYS+ 21 12.32 +/- 1.51 3.258% * 0.0723% (0.26 0.02 0.02) = 0.003% QB ARG+ 78 - HN LYS+ 21 11.64 +/- 0.64 3.179% * 0.0590% (0.21 0.02 0.02) = 0.002% HB3 LYS+ 66 - HN LYS+ 21 18.25 +/- 1.38 0.872% * 0.2079% (0.74 0.02 0.02) = 0.002% QB LYS+ 109 - HN LYS+ 21 34.94 +/-11.36 0.887% * 0.0655% (0.23 0.02 0.02) = 0.001% Distance limit 4.39 A violated in 0 structures by 0.04 A, kept. Peak 598 (8.73, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.653, support = 12.4, residual support = 141.6: T HN LYS+ 20 - HN LYS+ 21 4.38 +/- 0.09 93.978% * 99.9209% (0.65 10.00 12.44 141.62) = 99.995% kept HN LYS+ 32 - HN LYS+ 21 11.67 +/- 1.53 6.022% * 0.0791% (0.52 1.00 0.02 0.02) = 0.005% Distance limit 4.60 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 = 9.86, residual support = 83.9: T HN TYR 22 - HN LYS+ 21 4.42 +/- 0.08 100.000% *100.0000% (0.73 10.00 9.86 83.92) = 100.000% kept Distance limit 5.08 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 = 0.567, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN LYS+ 21 18.75 +/- 2.48 24.014% * 37.6409% (0.65 0.02 0.02) = 38.049% kept HB3 TYR 100 - HN LYS+ 21 24.10 +/- 8.59 21.410% * 41.8779% (0.73 0.02 0.02) = 37.740% kept HE3 LYS+ 33 - HN LYS+ 21 14.96 +/- 2.54 41.331% * 10.8203% (0.19 0.02 0.02) = 18.825% kept HB2 ASP- 54 - HN LYS+ 21 22.59 +/- 1.55 13.245% * 9.6609% (0.17 0.02 0.02) = 5.386% kept Distance limit 5.05 A violated in 18 structures by 8.07 A, eliminated. Peak unassigned. Peak 602 (4.94, 7.55, 120.06 ppm): 3 chemical-shift based assignments, quality = 0.464, support = 5.72, residual support = 27.6: HA ASP- 6 - HN LYS+ 21 4.72 +/- 0.41 63.332% * 42.6079% (0.31 6.82 42.74) = 60.035% kept HA GLU- 19 - HN LYS+ 21 6.05 +/- 0.18 31.410% * 57.1486% (0.70 4.07 4.75) = 39.936% kept HA ILE 48 - HN LYS+ 21 12.68 +/- 1.99 5.258% * 0.2435% (0.60 0.02 0.02) = 0.028% Distance limit 5.05 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 = 10.6, residual support = 35.0: HN LEU 7 - HN LYS+ 21 4.82 +/- 0.50 94.730% * 99.6462% (0.40 10.61 34.97) = 99.980% kept HN VAL 43 - HN LYS+ 21 13.83 +/- 2.33 5.270% * 0.3538% (0.75 0.02 0.02) = 0.020% 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 = 0.685, support = 3.33, residual support = 3.6: HB2 GLU- 19 - HN LYS+ 21 5.87 +/- 0.27 28.800% * 52.7162% (0.71 4.03 4.75) = 73.772% kept HB3 LYS+ 34 - HN LYS+ 21 8.22 +/- 1.42 13.728% * 15.4879% (0.70 1.21 0.12) = 10.331% kept HB ILE 9 - HN LYS+ 21 9.27 +/- 1.68 9.530% * 22.2204% (0.75 1.62 0.76) = 10.289% kept QB MET 18 - HN LYS+ 21 7.23 +/- 0.33 15.724% * 4.4902% (0.17 1.46 0.02) = 3.431% kept HB ILE 79 - HN LYS+ 21 8.47 +/- 0.93 10.752% * 3.8166% (0.26 0.81 0.02) = 1.994% kept HB3 MET 26 - HN LYS+ 21 10.47 +/- 1.12 5.406% * 0.2400% (0.65 0.02 0.02) = 0.063% HG3 MET 46 - HN LYS+ 21 14.00 +/- 2.70 3.466% * 0.2400% (0.65 0.02 0.02) = 0.040% QG MET 102 - HN LYS+ 21 23.60 +/- 8.46 2.011% * 0.2761% (0.75 0.02 0.02) = 0.027% QB LYS+ 99 - HN LYS+ 21 20.99 +/- 7.56 5.847% * 0.0944% (0.26 0.02 0.02) = 0.027% HG2 PRO 17 - HN LYS+ 21 13.38 +/- 0.73 2.494% * 0.1138% (0.31 0.02 0.02) = 0.014% HG3 GLU- 60 - HN LYS+ 21 18.19 +/- 2.07 1.080% * 0.1901% (0.52 0.02 0.02) = 0.010% HB VAL 97 - HN LYS+ 21 22.92 +/- 6.50 1.031% * 0.0374% (0.10 0.02 0.02) = 0.002% HB VAL 114 - HN LYS+ 21 53.31 +/-14.43 0.132% * 0.0769% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 606 (1.87, 8.49, 119.92 ppm): 11 chemical-shift based assignments, quality = 0.981, support = 5.64, residual support = 73.8: O QB GLU- 60 - HN GLU- 60 2.40 +/- 0.23 81.550% * 81.8498% (0.98 10.0 5.66 75.91) = 97.051% kept HB2 LYS+ 58 - HN GLU- 60 6.50 +/- 1.09 11.441% * 17.6972% (0.88 1.0 4.82 3.15) = 2.944% kept QB GLU- 98 - HN GLU- 60 17.29 +/- 4.64 1.505% * 0.0684% (0.82 1.0 0.02 0.02) = 0.001% QB LYS+ 32 - HN GLU- 60 10.62 +/- 1.67 1.360% * 0.0431% (0.52 1.0 0.02 0.02) = 0.001% HB VAL 82 - HN GLU- 60 10.76 +/- 1.71 1.250% * 0.0431% (0.52 1.0 0.02 0.02) = 0.001% QB GLU- 89 - HN GLU- 60 12.67 +/- 2.77 1.034% * 0.0496% (0.60 1.0 0.02 0.02) = 0.001% HB2 LYS+ 69 - HN GLU- 60 14.39 +/- 1.38 0.469% * 0.0817% (0.98 1.0 0.02 0.02) = 0.001% QB GLU- 101 - HN GLU- 60 21.68 +/- 6.04 0.643% * 0.0367% (0.44 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 60 16.60 +/- 2.73 0.325% * 0.0463% (0.56 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN GLU- 60 18.02 +/- 1.90 0.228% * 0.0562% (0.68 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 60 18.72 +/- 1.21 0.196% * 0.0279% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.01 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 = 4.07, residual support = 28.3: O HA2 GLY 59 - HN GLU- 60 2.37 +/- 0.30 99.514% * 99.9116% (0.96 10.0 4.07 28.34) = 100.000% kept HA VAL 43 - HN GLU- 60 14.49 +/- 1.24 0.486% * 0.0884% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.01 A, kept. Peak 608 (4.41, 8.49, 119.92 ppm): 10 chemical-shift based assignments, quality = 0.977, support = 3.92, residual support = 28.2: O HA1 GLY 59 - HN GLU- 60 3.39 +/- 0.17 75.914% * 96.5488% (0.98 10.0 3.92 28.34) = 99.375% kept HA LYS+ 58 - HN GLU- 60 6.28 +/- 0.71 15.427% * 2.9473% (0.15 1.0 3.95 3.15) = 0.616% kept HA GLN 56 - HN GLU- 60 9.92 +/- 0.69 3.382% * 0.0959% (0.98 1.0 0.02 0.02) = 0.004% HA ASP- 70 - HN GLU- 60 11.80 +/- 1.69 2.353% * 0.0548% (0.56 1.0 0.02 0.02) = 0.002% HB THR 42 - HN GLU- 60 17.66 +/- 1.60 0.593% * 0.0868% (0.88 1.0 0.02 0.02) = 0.001% HA ASP- 30 - HN GLU- 60 15.74 +/- 1.51 0.863% * 0.0471% (0.48 1.0 0.02 0.02) = 0.001% HA TYR 107 - HN GLU- 60 34.51 +/-10.48 0.507% * 0.0587% (0.60 1.0 0.02 0.02) = 0.000% HA SER 103 - HN GLU- 60 26.45 +/- 7.51 0.441% * 0.0626% (0.64 1.0 0.02 0.02) = 0.000% HA SER 113 - HN GLU- 60 49.54 +/-13.41 0.325% * 0.0739% (0.75 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLU- 60 41.59 +/-11.75 0.196% * 0.0241% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.24 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 = 4.84, residual support = 75.9: O HA GLU- 60 - HN GLU- 60 2.88 +/- 0.03 94.242% * 99.8490% (0.68 10.0 4.84 75.91) = 99.998% kept HA ILE 79 - HN GLU- 60 8.55 +/- 0.82 4.041% * 0.0224% (0.15 1.0 0.02 0.02) = 0.001% HA ASP- 83 - HN GLU- 60 13.70 +/- 1.21 0.943% * 0.0882% (0.60 1.0 0.02 0.02) = 0.001% HA ASP- 54 - HN GLU- 60 14.50 +/- 1.02 0.775% * 0.0404% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.779, support = 4.61, residual support = 72.3: HG3 GLU- 60 - HN GLU- 60 3.82 +/- 0.78 53.912% * 88.5585% (0.79 4.84 75.91) = 94.773% kept HG3 GLN 49 - HN GLU- 60 5.13 +/- 1.17 32.604% * 7.9379% (0.64 0.54 6.98) = 5.137% kept HB ILE 79 - HN GLU- 60 10.98 +/- 0.80 2.943% * 0.4560% (0.98 0.02 0.02) = 0.027% QB LYS+ 99 - HN GLU- 60 19.16 +/- 4.17 1.285% * 0.4560% (0.98 0.02 0.02) = 0.012% HB VAL 97 - HN GLU- 60 19.39 +/- 5.29 1.340% * 0.4098% (0.88 0.02 0.02) = 0.011% HG3 MET 46 - HN GLU- 60 12.47 +/- 1.42 1.884% * 0.2772% (0.60 0.02 0.02) = 0.010% QB MET 18 - HN GLU- 60 15.31 +/- 1.61 1.057% * 0.4479% (0.96 0.02 0.02) = 0.009% QG MET 96 - HN GLU- 60 17.88 +/- 4.39 0.959% * 0.3817% (0.82 0.02 0.02) = 0.007% HB ILE 9 - HN GLU- 60 13.76 +/- 2.00 1.558% * 0.1715% (0.37 0.02 0.02) = 0.005% HB3 LYS+ 34 - HN GLU- 60 16.01 +/- 1.99 1.007% * 0.2404% (0.52 0.02 0.02) = 0.005% QG MET 102 - HN GLU- 60 22.50 +/- 6.26 0.833% * 0.1271% (0.27 0.02 0.02) = 0.002% HB2 GLU- 19 - HN GLU- 60 19.14 +/- 1.77 0.549% * 0.0800% (0.17 0.02 0.02) = 0.001% HB VAL 114 - HN GLU- 60 52.07 +/-13.87 0.069% * 0.4560% (0.98 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.02 A, kept. Peak 612 (2.34, 8.49, 119.92 ppm): 1 chemical-shift based assignment, quality = 0.95, support = 4.98, residual support = 75.9: HG2 GLU- 60 - HN GLU- 60 3.72 +/- 0.61 100.000% *100.0000% (0.95 4.98 75.91) = 100.000% kept Distance limit 4.62 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 = 4.62, residual support = 28.3: T HN GLY 59 - HN GLU- 60 3.38 +/- 0.61 92.744% * 99.9527% (0.93 10.00 4.62 28.34) = 99.998% kept HE22 GLN 56 - HN GLU- 60 11.51 +/- 2.38 4.837% * 0.0209% (0.19 1.00 0.02 0.02) = 0.001% HD22 ASN 88 - HN GLU- 60 15.48 +/- 2.96 2.419% * 0.0263% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 4.73 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 = 0.454, support = 2.75, residual support = 18.3: QD2 LEU 61 - HN GLU- 60 5.35 +/- 1.34 46.532% * 31.0209% (0.22 3.87 33.32) = 51.827% kept QG2 THR 10 - HN GLU- 60 9.12 +/- 1.79 14.879% * 47.0068% (0.54 2.36 3.79) = 25.112% kept QD2 LEU 28 - HN GLU- 60 6.63 +/- 1.06 29.888% * 21.2913% (0.88 0.66 0.14) = 22.848% kept QD2 LEU 7 - HN GLU- 60 10.69 +/- 1.53 8.701% * 0.6811% (0.93 0.02 0.02) = 0.213% kept Distance limit 5.33 A violated in 0 structures by 0.09 A, kept. Peak 616 (1.03, 8.49, 119.92 ppm): 7 chemical-shift based assignments, quality = 0.693, support = 2.74, residual support = 12.3: QG2 THR 62 - HN GLU- 60 4.61 +/- 1.17 39.524% * 43.4908% (0.68 2.95 14.98) = 77.704% kept QG2 THR 10 - HN GLU- 60 9.12 +/- 1.79 6.898% * 50.5051% (0.98 2.36 3.79) = 15.748% kept HB3 LEU 50 - HN GLU- 60 5.84 +/- 1.50 25.736% * 5.1699% (0.19 1.22 1.57) = 6.015% kept QD2 LEU 71 - HN GLU- 60 6.95 +/- 2.15 24.025% * 0.4759% (0.19 0.11 0.02) = 0.517% kept QG1 VAL 43 - HN GLU- 60 12.57 +/- 1.54 2.427% * 0.0751% (0.17 0.02 0.02) = 0.008% QG1 VAL 38 - HN GLU- 60 16.20 +/- 1.37 0.903% * 0.1069% (0.25 0.02 0.02) = 0.004% QG2 THR 106 - HN GLU- 60 27.61 +/- 8.24 0.488% * 0.1763% (0.40 0.02 0.02) = 0.004% Distance limit 4.87 A violated in 0 structures by 0.03 A, kept. Peak 617 (0.13, 8.49, 119.92 ppm): 1 chemical-shift based assignment, quality = 0.908, support = 5.17, residual support = 9.48: QD2 LEU 57 - HN GLU- 60 2.83 +/- 0.67 100.000% *100.0000% (0.91 5.17 9.48) = 100.000% kept Distance limit 4.96 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 = 0.779, support = 2.15, residual support = 5.22: HB2 LEU 57 - HN GLU- 60 5.90 +/- 0.59 18.010% * 27.9666% (0.91 1.99 9.48) = 30.675% kept QD LYS+ 58 - HN GLU- 60 6.90 +/- 1.34 14.491% * 30.0515% (0.98 1.97 3.15) = 26.522% kept HB3 LYS+ 58 - HN GLU- 60 6.39 +/- 1.06 16.429% * 24.7979% (0.45 3.59 3.15) = 24.812% kept HB3 GLN 49 - HN GLU- 60 5.45 +/- 1.17 26.611% * 6.0178% (0.52 0.75 6.98) = 9.753% kept HG2 ARG+ 47 - HN GLU- 60 7.60 +/- 2.19 13.070% * 10.2044% (0.98 0.68 0.18) = 8.123% kept QD LYS+ 66 - HN GLU- 60 9.13 +/- 2.16 8.020% * 0.1485% (0.48 0.02 0.02) = 0.073% HG3 LYS+ 34 - HN GLU- 60 16.74 +/- 2.78 1.064% * 0.2944% (0.95 0.02 0.02) = 0.019% QD LYS+ 69 - HN GLU- 60 13.58 +/- 1.47 1.493% * 0.1485% (0.48 0.02 0.02) = 0.013% QB ARG+ 115 - HN GLU- 60 49.15 +/-12.56 0.426% * 0.2944% (0.95 0.02 0.02) = 0.008% HB3 LEU 37 - HN GLU- 60 21.14 +/- 2.04 0.386% * 0.0761% (0.25 0.02 0.02) = 0.002% Distance limit 5.26 A violated in 0 structures by 0.00 A, kept. Peak 619 (3.33, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.87, residual support = 38.7: QB TYR 77 - HN ARG+ 78 2.47 +/- 0.22 92.461% * 82.6158% (0.61 4.89 38.89) = 99.426% kept HB2 HIS 80 - HN ARG+ 78 7.79 +/- 0.51 3.149% * 7.6383% (0.25 1.11 0.68) = 0.313% kept HD2 ARG+ 74 - HN ARG+ 78 9.50 +/- 0.83 1.924% * 7.3189% (0.57 0.46 0.02) = 0.183% kept HA ARG+ 74 - HN ARG+ 78 8.61 +/- 0.62 2.465% * 2.4269% (0.53 0.17 0.02) = 0.078% Distance limit 3.40 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 = 4.43, residual support = 38.9: O HA TYR 77 - HN ARG+ 78 2.55 +/- 0.09 97.968% * 99.8141% (0.65 10.0 4.43 38.89) = 99.999% kept HA MET 102 - HN ARG+ 78 27.34 +/- 8.57 0.499% * 0.0731% (0.48 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN ARG+ 78 36.61 +/-12.65 0.556% * 0.0378% (0.25 1.0 0.02 0.02) = 0.000% HA SER 103 - HN ARG+ 78 28.86 +/- 9.41 0.534% * 0.0344% (0.22 1.0 0.02 0.02) = 0.000% HA SER 113 - HN ARG+ 78 51.81 +/-15.14 0.209% * 0.0251% (0.16 1.0 0.02 0.02) = 0.000% HB THR 42 - HN ARG+ 78 20.33 +/- 2.52 0.234% * 0.0155% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.41 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 = 5.18, residual support = 65.6: O QB ARG+ 78 - HN ARG+ 78 2.31 +/- 0.16 94.863% * 99.4207% (0.61 10.0 5.18 65.56) = 99.996% kept QD1 LEU 71 - HN ARG+ 78 10.79 +/- 1.57 1.416% * 0.1039% (0.64 1.0 0.02 0.02) = 0.002% HB3 LEU 71 - HN ARG+ 78 11.61 +/- 1.77 1.023% * 0.0782% (0.48 1.0 0.02 0.02) = 0.001% QB LYS+ 109 - HN ARG+ 78 36.15 +/-12.93 0.397% * 0.1019% (0.62 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HN ARG+ 78 14.20 +/- 1.76 0.491% * 0.0653% (0.40 1.0 0.02 0.02) = 0.000% HD2 LYS+ 20 - HN ARG+ 78 13.08 +/- 0.55 0.570% * 0.0443% (0.27 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN ARG+ 78 16.43 +/- 1.45 0.294% * 0.0740% (0.45 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HN ARG+ 78 16.37 +/- 2.42 0.363% * 0.0404% (0.25 1.0 0.02 0.02) = 0.000% QB GLU- 3 - HN ARG+ 78 14.39 +/- 0.78 0.432% * 0.0189% (0.12 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HN ARG+ 78 20.19 +/- 1.45 0.151% * 0.0524% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 3.59 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 = 5.16, residual support = 38.7: QD TYR 77 - HN ARG+ 78 3.69 +/- 0.46 90.503% * 94.2957% (0.65 5.19 38.89) = 99.446% kept QD TYR 22 - HN ARG+ 78 8.50 +/- 0.59 8.601% * 5.5115% (0.65 0.30 0.02) = 0.552% kept HD22 ASN 88 - HN ARG+ 78 18.57 +/- 2.01 0.896% * 0.1928% (0.35 0.02 0.02) = 0.002% Distance limit 4.20 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 = 8.49, residual support = 52.1: T HN PHE 51 - HN ARG+ 78 3.15 +/- 0.67 100.000% *100.0000% (0.64 10.00 8.49 52.15) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.01 A, kept. Peak 625 (2.98, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.452, support = 2.75, residual support = 2.74: HB2 ASP- 52 - HN ARG+ 78 5.53 +/- 1.21 58.289% * 96.8089% (0.45 2.76 2.75) = 99.721% kept HB2 ASP- 55 - HN ARG+ 78 9.40 +/- 1.30 20.833% * 0.3150% (0.20 0.02 0.02) = 0.116% kept HE2 LYS+ 32 - HN ARG+ 78 17.05 +/- 2.62 2.674% * 0.9654% (0.62 0.02 0.02) = 0.046% HB3 PHE 91 - HN ARG+ 78 18.92 +/- 3.04 2.216% * 0.9849% (0.64 0.02 0.02) = 0.039% HD3 ARG+ 47 - HN ARG+ 78 14.60 +/- 1.41 3.790% * 0.4967% (0.32 0.02 0.02) = 0.033% HB2 TYR 100 - HN ARG+ 78 26.40 +/- 7.20 7.694% * 0.2020% (0.13 0.02 0.02) = 0.027% HG2 MET 26 - HN ARG+ 78 15.09 +/- 1.60 4.505% * 0.2272% (0.15 0.02 0.02) = 0.018% Distance limit 4.20 A violated in 8 structures by 1.24 A, kept. Peak 626 (5.70, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 6.4, residual support = 65.6: O HA ARG+ 78 - HN ARG+ 78 2.90 +/- 0.01 100.000% *100.0000% (0.65 10.0 6.40 65.56) = 100.000% kept Distance limit 4.31 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 = 0.476, support = 6.98, residual support = 50.5: HB3 PHE 51 - HN ARG+ 78 3.94 +/- 0.51 87.247% * 79.8247% (0.48 7.14 52.15) = 96.767% kept HB2 TYR 5 - HN ARG+ 78 8.04 +/- 0.57 11.586% * 20.0703% (0.40 2.15 0.45) = 3.231% kept HB2 ASP- 93 - HN ARG+ 78 21.21 +/- 5.08 1.167% * 0.1050% (0.22 0.02 0.02) = 0.002% Distance limit 4.56 A violated in 0 structures by 0.01 A, kept. Peak 628 (1.28, 8.80, 119.90 ppm): 11 chemical-shift based assignments, quality = 0.562, support = 6.31, residual support = 46.6: HG13 ILE 79 - HN ARG+ 78 5.43 +/- 0.84 27.832% * 57.3403% (0.66 6.55 79.09) = 53.864% kept HG LEU 50 - HN ARG+ 78 4.79 +/- 0.92 36.243% * 37.0007% (0.45 6.14 8.78) = 45.261% kept QG2 THR 10 - HN ARG+ 78 9.91 +/- 1.13 4.145% * 4.4568% (0.31 1.10 1.70) = 0.624% kept HB3 LYS+ 58 - HN ARG+ 78 6.93 +/- 0.88 11.843% * 0.3982% (0.17 0.18 0.02) = 0.159% kept QG LYS+ 99 - HN ARG+ 78 22.06 +/- 6.59 9.704% * 0.1752% (0.66 0.02 0.02) = 0.057% QG LYS+ 21 - HN ARG+ 78 11.91 +/- 0.58 2.195% * 0.1136% (0.43 0.02 0.02) = 0.008% HB3 LEU 31 - HN ARG+ 78 13.62 +/- 1.99 1.572% * 0.1406% (0.53 0.02 0.02) = 0.007% HG LEU 31 - HN ARG+ 78 12.13 +/- 2.22 2.359% * 0.0855% (0.32 0.02 0.02) = 0.007% QB ALA 116 - HN ARG+ 78 49.68 +/-14.08 1.125% * 0.1752% (0.66 0.02 0.02) = 0.007% HG12 ILE 48 - HN ARG+ 78 12.57 +/- 0.90 2.010% * 0.0542% (0.20 0.02 0.02) = 0.004% QG LYS+ 92 - HN ARG+ 78 19.40 +/- 4.53 0.972% * 0.0599% (0.22 0.02 0.02) = 0.002% Distance limit 4.42 A violated in 0 structures by 0.07 A, kept. Peak 629 (7.60, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.624, support = 5.02, residual support = 38.7: T HN TYR 77 - HN ARG+ 78 4.57 +/- 0.06 76.347% * 97.1936% (0.62 10.00 5.04 38.89) = 99.419% kept HN ASP- 75 - HN ARG+ 78 7.91 +/- 0.67 15.973% * 2.6722% (0.66 1.00 0.52 0.02) = 0.572% kept HE21 GLN 56 - HN ARG+ 78 10.68 +/- 0.92 6.506% * 0.0992% (0.64 1.00 0.02 0.02) = 0.009% HD21 ASN 88 - HN ARG+ 78 19.10 +/- 1.94 1.174% * 0.0350% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 4.77 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 = 0.619, support = 4.52, residual support = 5.46: QD2 LEU 7 - HN ARG+ 78 4.51 +/- 0.94 77.752% * 86.6323% (0.62 4.58 5.54) = 98.064% kept QG2 THR 10 - HN ARG+ 78 9.91 +/- 1.13 10.132% * 12.7498% (0.38 1.10 1.70) = 1.881% kept QD2 LEU 28 - HN ARG+ 78 11.56 +/- 1.62 6.389% * 0.3917% (0.65 0.02 0.02) = 0.036% QD2 LEU 61 - HN ARG+ 78 12.26 +/- 1.38 5.727% * 0.2262% (0.37 0.02 0.02) = 0.019% Distance limit 4.90 A violated in 1 structures by 0.23 A, kept. Peak 631 (1.46, 8.80, 119.90 ppm): 5 chemical-shift based assignments, quality = 0.469, support = 4.99, residual support = 66.6: HG2 ARG+ 78 - HN ARG+ 78 4.07 +/- 0.66 51.985% * 32.6351% (0.37 5.26 65.56) = 58.588% kept HG12 ILE 79 - HN ARG+ 78 6.07 +/- 0.53 18.897% * 54.3908% (0.65 5.06 79.09) = 35.494% kept HG13 ILE 9 - HN ARG+ 78 10.01 +/- 2.70 13.125% * 10.9601% (0.30 2.23 3.21) = 4.968% kept HB3 LYS+ 58 - HN ARG+ 78 6.93 +/- 0.88 14.394% * 1.8987% (0.65 0.18 0.02) = 0.944% kept HB2 LYS+ 21 - HN ARG+ 78 13.57 +/- 0.68 1.599% * 0.1153% (0.35 0.02 0.02) = 0.006% Distance limit 4.88 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 = 0.609, support = 1.05, residual support = 1.63: QG2 THR 10 - HN ARG+ 78 9.91 +/- 1.13 20.675% * 93.9155% (0.61 1.10 1.70) = 95.889% kept QG2 THR 11 - HN ARG+ 78 10.35 +/- 1.99 20.883% * 1.6522% (0.59 0.02 0.02) = 1.704% kept HG3 LYS+ 20 - HN ARG+ 78 11.53 +/- 0.99 12.850% * 1.4752% (0.53 0.02 0.02) = 0.936% kept HG3 LYS+ 32 - HN ARG+ 78 15.12 +/- 2.91 7.515% * 1.8382% (0.66 0.02 0.02) = 0.682% kept QB ALA 81 - HN ARG+ 78 9.57 +/- 0.29 20.335% * 0.4594% (0.16 0.02 0.02) = 0.461% kept HB3 LYS+ 20 - HN ARG+ 78 11.20 +/- 0.96 13.679% * 0.4102% (0.15 0.02 0.02) = 0.277% kept QG2 THR 2 - HN ARG+ 78 16.39 +/- 0.56 4.063% * 0.2493% (0.09 0.02 0.02) = 0.050% Distance limit 5.07 A violated in 20 structures by 2.45 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 = 51.8: O HA ILE 9 - HN THR 10 2.38 +/- 0.12 100.000% *100.0000% (0.85 10.0 6.03 51.84) = 100.000% kept Distance limit 3.09 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 = 0.891, support = 5.64, residual support = 50.2: QG2 ILE 9 - HN THR 10 2.62 +/- 0.77 39.719% * 24.5181% (0.97 5.10 51.84) = 43.925% kept QG2 THR 10 - HN THR 10 3.39 +/- 0.60 21.502% * 21.8246% (0.69 6.32 50.44) = 21.167% kept QG2 ILE 79 - HN THR 10 4.54 +/- 1.11 13.725% * 29.7633% (0.90 6.64 44.68) = 18.426% kept QD1 ILE 9 - HN THR 10 3.91 +/- 0.79 15.634% * 23.3338% (0.92 5.08 51.84) = 16.455% kept QG2 VAL 39 - HN THR 10 8.40 +/- 2.27 1.934% * 0.0969% (0.97 0.02 0.29) = 0.008% QG2 VAL 84 - HN THR 10 8.99 +/- 1.57 1.515% * 0.0919% (0.92 0.02 2.12) = 0.006% QG1 VAL 84 - HN THR 10 10.60 +/- 1.51 0.854% * 0.0952% (0.96 0.02 2.12) = 0.004% QD2 LEU 37 - HN THR 10 11.14 +/- 2.27 0.925% * 0.0628% (0.63 0.02 0.02) = 0.003% QD1 LEU 68 - HN THR 10 10.55 +/- 2.29 0.807% * 0.0705% (0.71 0.02 0.02) = 0.003% QD1 LEU 50 - HN THR 10 10.44 +/- 1.45 0.836% * 0.0331% (0.33 0.02 0.12) = 0.001% QD1 LEU 7 - HN THR 10 7.91 +/- 0.93 1.572% * 0.0170% (0.17 0.02 0.02) = 0.001% HG LEU 71 - HN THR 10 15.43 +/- 1.89 0.206% * 0.0778% (0.78 0.02 0.02) = 0.001% QD2 LEU 61 - HN THR 10 11.00 +/- 2.12 0.772% * 0.0150% (0.15 0.02 0.63) = 0.001% Distance limit 3.56 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 = 0.939, support = 6.16, residual support = 50.8: QG2 THR 10 - HN THR 10 3.39 +/- 0.60 56.165% * 94.3611% (0.97 6.32 50.44) = 96.311% kept QB ALA 81 - HN THR 10 4.01 +/- 1.01 39.031% * 5.1824% (0.17 1.97 60.85) = 3.676% kept HB3 LEU 50 - HN THR 10 11.05 +/- 1.44 1.900% * 0.1947% (0.63 0.02 0.12) = 0.007% QD2 LEU 71 - HN THR 10 12.81 +/- 1.84 1.394% * 0.1947% (0.63 0.02 0.02) = 0.005% QG2 THR 62 - HN THR 10 11.90 +/- 1.53 1.510% * 0.0670% (0.22 0.02 0.02) = 0.002% Distance limit 4.33 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 = 0.842, support = 5.17, residual support = 50.3: O HA THR 10 - HN THR 10 2.70 +/- 0.24 87.915% * 82.6006% (0.85 10.0 5.16 50.44) = 98.180% kept HA ILE 79 - HN THR 10 6.92 +/- 1.32 8.469% * 14.9612% (0.51 1.0 5.97 44.68) = 1.713% kept HA ASN 12 - HN THR 10 8.70 +/- 0.92 3.279% * 2.4058% (0.94 1.0 0.52 31.88) = 0.107% kept HA ASP- 54 - HN THR 10 18.36 +/- 2.15 0.337% * 0.0325% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.761, support = 6.67, residual support = 45.1: HB ILE 9 - HN THR 10 3.54 +/- 0.60 39.926% * 27.5302% (0.71 6.68 51.84) = 50.290% kept HB ILE 79 - HN THR 10 6.00 +/- 1.41 16.722% * 41.1207% (0.85 8.35 44.68) = 31.460% kept QB MET 18 - HN THR 10 5.59 +/- 1.31 15.826% * 19.1029% (0.71 4.63 25.86) = 13.832% kept HG3 MET 46 - HN THR 10 7.44 +/- 2.54 15.342% * 5.4658% (0.90 1.04 35.86) = 3.837% kept HG3 GLU- 60 - HN THR 10 11.57 +/- 2.04 1.694% * 3.7327% (0.97 0.66 3.79) = 0.289% kept HB3 LYS+ 34 - HN THR 10 11.45 +/- 2.76 2.116% * 1.9701% (0.85 0.40 0.61) = 0.191% kept HG3 GLN 49 - HN THR 10 8.91 +/- 1.37 3.108% * 0.6102% (0.30 0.35 4.46) = 0.087% QB LYS+ 99 - HN THR 10 17.97 +/- 5.58 1.022% * 0.0985% (0.85 0.02 0.02) = 0.005% HB2 GLU- 19 - HN THR 10 10.99 +/- 0.95 1.517% * 0.0509% (0.44 0.02 0.14) = 0.004% QG MET 96 - HN THR 10 18.41 +/- 4.08 0.776% * 0.0553% (0.48 0.02 0.02) = 0.002% HB3 MET 26 - HN THR 10 14.13 +/- 2.91 0.966% * 0.0387% (0.33 0.02 0.02) = 0.002% HB VAL 97 - HN THR 10 19.34 +/- 4.34 0.514% * 0.0643% (0.55 0.02 0.02) = 0.002% QG MET 102 - HN THR 10 21.23 +/- 6.87 0.416% * 0.0689% (0.59 0.02 0.02) = 0.001% HB VAL 114 - HN THR 10 51.79 +/-12.77 0.055% * 0.0909% (0.78 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.569, support = 5.11, residual support = 42.9: HG12 ILE 79 - HN THR 10 7.92 +/- 1.52 16.384% * 64.7693% (0.92 4.93 44.68) = 50.313% kept HG13 ILE 9 - HN THR 10 4.58 +/- 0.75 47.286% * 16.5559% (0.19 6.03 51.84) = 37.118% kept HG2 ARG+ 78 - HN THR 10 8.17 +/- 2.18 15.291% * 13.7240% (0.27 3.56 1.70) = 9.950% kept HB3 ARG+ 47 - HN THR 10 8.80 +/- 1.99 12.306% * 4.3626% (0.22 1.41 40.62) = 2.545% kept HB3 LYS+ 58 - HN THR 10 13.08 +/- 1.59 2.428% * 0.2704% (0.95 0.02 0.02) = 0.031% HB2 LYS+ 21 - HN THR 10 13.35 +/- 1.68 2.465% * 0.2320% (0.82 0.02 0.02) = 0.027% QG LYS+ 33 - HN THR 10 12.63 +/- 2.64 3.841% * 0.0857% (0.30 0.02 1.24) = 0.016% Distance limit 4.75 A violated in 0 structures by 0.03 A, kept. Peak 642 (8.69, 9.47, 119.43 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 8.08, residual support = 60.8: T HN ALA 81 - HN THR 10 4.02 +/- 1.78 97.343% * 99.8886% (0.88 10.00 8.08 60.85) = 99.997% kept HN SER 67 - HN THR 10 18.22 +/- 2.03 2.657% * 0.1114% (0.98 1.00 0.02 0.02) = 0.003% Distance limit 4.67 A violated in 3 structures by 0.43 A, kept. Peak 643 (4.57, 9.47, 119.43 ppm): 4 chemical-shift based assignments, quality = 0.514, support = 5.1, residual support = 50.4: O HB THR 10 - HN THR 10 2.71 +/- 0.43 99.282% * 99.7627% (0.51 10.0 5.10 50.44) = 99.999% kept HA ASP- 105 - HN THR 10 28.89 +/- 9.07 0.281% * 0.0923% (0.48 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN THR 10 21.17 +/- 5.58 0.389% * 0.0527% (0.27 1.0 0.02 0.02) = 0.000% HA ASP- 112 - HN THR 10 46.58 +/-11.28 0.048% * 0.0923% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 4.74 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 = 9.53, residual support = 44.7: T HN ILE 79 - HN THR 10 6.47 +/- 1.17 100.000% *100.0000% (0.82 10.00 9.53 44.68) = 100.000% kept Distance limit 4.74 A violated in 11 structures by 1.74 A, kept. Peak 646 (8.36, 9.47, 119.43 ppm): 10 chemical-shift based assignments, quality = 0.941, support = 5.55, residual support = 55.5: T HN THR 11 - HN THR 10 4.16 +/- 0.65 75.673% * 95.5556% (0.94 10.00 5.57 55.68) = 99.676% kept HN ASP- 83 - HN THR 10 8.82 +/- 1.35 9.698% * 1.3935% (0.37 1.00 0.75 3.17) = 0.186% kept HN ASN 88 - HN THR 10 12.40 +/- 1.98 3.555% * 2.6962% (0.71 1.00 0.75 2.67) = 0.132% kept HN LEU 50 - HN THR 10 10.10 +/- 1.29 6.658% * 0.0247% (0.24 1.00 0.02 0.12) = 0.002% HN ASP- 104 - HN THR 10 26.39 +/- 7.72 0.701% * 0.0793% (0.78 1.00 0.02 0.02) = 0.001% HN GLU- 3 - HN THR 10 20.00 +/- 1.25 0.822% * 0.0601% (0.59 1.00 0.02 0.02) = 0.001% HN VAL 4 - HN THR 10 18.31 +/- 1.09 1.066% * 0.0444% (0.44 1.00 0.02 0.02) = 0.001% HN GLU- 101 - HN THR 10 21.81 +/- 6.05 1.179% * 0.0372% (0.37 1.00 0.02 0.02) = 0.001% HN ASP- 105 - HN THR 10 28.54 +/- 8.44 0.516% * 0.0719% (0.71 1.00 0.02 0.02) = 0.001% HN ASP- 112 - HN THR 10 45.61 +/-11.48 0.133% * 0.0372% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 5.17 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 = 0.411, support = 5.58, residual support = 45.1: QG2 THR 10 - HN THR 10 3.39 +/- 0.60 49.331% * 40.5545% (0.37 6.32 50.44) = 78.490% kept QD1 ILE 79 - HN THR 10 6.59 +/- 1.22 6.954% * 41.6649% (0.51 4.70 44.68) = 11.367% kept QD2 LEU 35 - HN THR 10 6.34 +/- 2.91 25.419% * 8.4879% (0.63 0.78 3.08) = 8.465% kept QG2 ILE 48 - HN THR 10 7.79 +/- 1.40 4.206% * 6.2219% (0.55 0.65 9.79) = 1.027% kept QG1 VAL 82 - HN THR 10 7.47 +/- 1.15 6.229% * 2.5008% (0.15 0.96 13.65) = 0.611% kept QD1 LEU 57 - HN THR 10 10.52 +/- 1.54 2.243% * 0.1771% (0.51 0.02 0.02) = 0.016% QG2 VAL 73 - HN THR 10 9.69 +/- 1.47 2.325% * 0.1639% (0.48 0.02 0.02) = 0.015% QD1 LEU 61 - HN THR 10 11.04 +/- 1.88 2.649% * 0.0519% (0.15 0.02 0.63) = 0.005% QG2 VAL 4 - HN THR 10 14.87 +/- 1.10 0.643% * 0.1771% (0.51 0.02 0.02) = 0.004% Distance limit 5.49 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 = 7.37, residual support = 132.8: O HB2 LYS+ 66 - HN LYS+ 66 2.83 +/- 0.53 93.055% * 99.5141% (0.95 10.0 7.37 132.80) = 99.995% kept HB3 LYS+ 33 - HN LYS+ 66 11.83 +/- 1.21 1.956% * 0.1022% (0.98 1.0 0.02 0.02) = 0.002% QB GLU- 94 - HN LYS+ 66 17.54 +/- 5.38 1.132% * 0.0925% (0.89 1.0 0.02 0.02) = 0.001% HG3 GLU- 3 - HN LYS+ 66 15.25 +/- 1.13 0.876% * 0.0625% (0.60 1.0 0.02 0.02) = 0.001% HB3 GLN 56 - HN LYS+ 66 18.91 +/- 3.10 0.635% * 0.0708% (0.68 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 66 22.77 +/- 5.13 0.344% * 0.0502% (0.48 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 66 18.71 +/- 4.80 0.936% * 0.0181% (0.17 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 66 19.26 +/- 2.43 0.389% * 0.0352% (0.34 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 66 19.72 +/- 1.69 0.415% * 0.0287% (0.27 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LYS+ 66 22.37 +/- 1.70 0.263% * 0.0257% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.08 A, kept. Peak 650 (4.34, 7.38, 119.16 ppm): 9 chemical-shift based assignments, quality = 0.915, support = 6.76, residual support = 99.8: O HA LYS+ 66 - HN LYS+ 66 2.86 +/- 0.08 54.453% * 48.5079% (0.98 10.0 7.40 132.80) = 66.192% kept O HA ALA 65 - HN LYS+ 66 3.39 +/- 0.28 33.503% * 39.1889% (0.79 10.0 5.56 34.64) = 32.901% kept HB2 SER 67 - HN LYS+ 66 6.96 +/- 0.41 3.929% * 6.2840% (0.52 1.0 4.88 80.43) = 0.619% kept HA LYS+ 69 - HN LYS+ 66 9.66 +/- 0.62 1.493% * 3.6681% (0.95 1.0 1.55 4.18) = 0.137% kept HA ASN 29 - HN LYS+ 66 8.24 +/- 0.66 2.410% * 1.7408% (0.99 1.0 0.71 0.02) = 0.105% kept HA SER 95 - HN LYS+ 66 19.90 +/- 8.40 3.240% * 0.5537% (0.41 1.0 0.55 0.11) = 0.045% HA ASP- 75 - HN LYS+ 66 16.35 +/- 0.84 0.303% * 0.0297% (0.60 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 66 13.81 +/- 0.57 0.493% * 0.0086% (0.17 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 66 20.28 +/- 2.52 0.176% * 0.0184% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.31 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 = 34.6: T HN ALA 65 - HN LYS+ 66 2.06 +/- 0.47 98.924% * 99.8205% (0.94 10.00 6.78 34.64) = 99.999% kept HN ALA 24 - HN LYS+ 66 12.08 +/- 0.76 0.727% * 0.0725% (0.68 1.00 0.02 0.02) = 0.001% HD21 ASN 12 - HN LYS+ 66 19.28 +/- 2.09 0.168% * 0.0597% (0.56 1.00 0.02 0.02) = 0.000% HN LYS+ 109 - HN LYS+ 66 37.98 +/-11.29 0.181% * 0.0473% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.887, support = 6.71, residual support = 77.1: QB ALA 65 - HN LYS+ 66 3.09 +/- 0.36 52.689% * 52.0249% (0.99 6.20 34.64) = 56.716% kept HG3 LYS+ 66 - HN LYS+ 66 3.31 +/- 0.93 44.098% * 47.4308% (0.76 7.37 132.80) = 43.277% kept HB3 LYS+ 58 - HN LYS+ 66 12.80 +/- 3.11 0.939% * 0.1569% (0.92 0.02 0.02) = 0.003% HG2 LYS+ 58 - HN LYS+ 66 13.13 +/- 3.11 0.930% * 0.1021% (0.60 0.02 0.02) = 0.002% HB2 ARG+ 74 - HN LYS+ 66 15.57 +/- 0.87 0.410% * 0.1222% (0.72 0.02 0.02) = 0.001% QB ALA 13 - HN LYS+ 66 18.49 +/- 2.18 0.275% * 0.0819% (0.48 0.02 0.02) = 0.000% QG2 THR 10 - HN LYS+ 66 14.21 +/- 1.89 0.644% * 0.0292% (0.17 0.02 0.02) = 0.000% QG LYS+ 119 - HN LYS+ 66 59.71 +/-14.05 0.015% * 0.0520% (0.31 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.896, support = 7.08, residual support = 130.0: O HB3 LYS+ 66 - HN LYS+ 66 3.33 +/- 0.41 48.077% * 93.6421% (0.91 10.0 7.27 132.80) = 96.625% kept QD1 LEU 71 - HN LYS+ 66 3.90 +/- 0.81 37.188% * 3.7122% (0.44 1.0 1.63 49.07) = 2.963% kept HB3 LEU 71 - HN LYS+ 66 6.24 +/- 0.87 8.186% * 2.2811% (0.20 1.0 2.27 49.07) = 0.401% kept HB2 LEU 61 - HN LYS+ 66 9.13 +/- 1.71 3.858% * 0.1014% (0.99 1.0 0.02 0.02) = 0.008% QB GLU- 3 - HN LYS+ 66 13.11 +/- 0.96 0.814% * 0.0697% (0.68 1.0 0.02 0.02) = 0.001% HD2 LYS+ 20 - HN LYS+ 66 18.24 +/- 1.82 0.303% * 0.0960% (0.94 1.0 0.02 0.02) = 0.001% QB LYS+ 109 - HN LYS+ 66 34.46 +/-10.88 0.582% * 0.0417% (0.41 1.0 0.02 0.02) = 0.001% QB ARG+ 78 - HN LYS+ 66 16.47 +/- 1.41 0.396% * 0.0381% (0.37 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HN LYS+ 66 14.65 +/- 1.54 0.596% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.791, support = 5.05, residual support = 10.9: HB2 ASP- 63 - HN LYS+ 66 4.10 +/- 1.55 44.718% * 50.7840% (0.79 5.15 10.25) = 65.250% kept HB2 ASP- 70 - HN LYS+ 66 5.46 +/- 0.66 25.159% * 47.8987% (0.79 4.86 12.24) = 34.624% kept HB2 ASP- 30 - HN LYS+ 66 8.49 +/- 0.88 9.963% * 0.1970% (0.79 0.02 0.02) = 0.056% HE3 LYS+ 58 - HN LYS+ 66 13.13 +/- 4.28 7.708% * 0.1690% (0.68 0.02 0.02) = 0.037% HE2 LYS+ 33 - HN LYS+ 66 12.27 +/- 1.72 2.063% * 0.1690% (0.68 0.02 0.02) = 0.010% HG2 MET 26 - HN LYS+ 66 10.09 +/- 1.04 4.330% * 0.0614% (0.25 0.02 0.02) = 0.008% HE3 LYS+ 33 - HN LYS+ 66 11.62 +/- 1.57 2.659% * 0.0548% (0.22 0.02 0.02) = 0.004% HD3 ARG+ 74 - HN LYS+ 66 15.52 +/- 1.74 1.072% * 0.1295% (0.52 0.02 0.02) = 0.004% HB2 PHE 51 - HN LYS+ 66 17.00 +/- 2.07 0.738% * 0.1103% (0.44 0.02 0.02) = 0.002% HB3 PHE 16 - HN LYS+ 66 26.12 +/- 1.72 0.195% * 0.2207% (0.89 0.02 0.02) = 0.001% HB3 TYR 107 - HN LYS+ 66 34.69 +/- 9.81 0.393% * 0.1012% (0.41 0.02 0.02) = 0.001% HB2 ASP- 54 - HN LYS+ 66 21.40 +/- 4.24 0.636% * 0.0614% (0.25 0.02 0.02) = 0.001% HB2 ASP- 55 - HN LYS+ 66 22.30 +/- 2.91 0.366% * 0.0431% (0.17 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 1 structures by 0.25 A, kept. Peak 656 (1.58, 7.38, 119.16 ppm): 10 chemical-shift based assignments, quality = 0.558, support = 6.84, residual support = 131.8: QD LYS+ 66 - HN LYS+ 66 3.30 +/- 0.69 80.438% * 86.9566% (0.56 6.88 132.80) = 99.263% kept QD LYS+ 69 - HN LYS+ 66 9.49 +/- 1.10 4.522% * 10.2614% (0.41 1.12 4.18) = 0.658% kept QD LYS+ 58 - HN LYS+ 66 11.29 +/- 3.16 5.275% * 0.4453% (0.99 0.02 0.02) = 0.033% HG2 ARG+ 47 - HN LYS+ 66 14.12 +/- 2.29 2.207% * 0.4463% (0.99 0.02 0.02) = 0.014% HG3 LYS+ 34 - HN LYS+ 66 13.82 +/- 1.39 1.510% * 0.4120% (0.91 0.02 0.02) = 0.009% HB3 LYS+ 58 - HN LYS+ 66 12.80 +/- 3.11 2.557% * 0.1970% (0.44 0.02 0.02) = 0.007% HB3 GLN 49 - HN LYS+ 66 14.23 +/- 2.04 1.770% * 0.2707% (0.60 0.02 0.02) = 0.007% HB2 LEU 57 - HN LYS+ 66 16.10 +/- 2.63 1.098% * 0.4307% (0.95 0.02 0.02) = 0.007% HB3 LEU 37 - HN LYS+ 66 19.58 +/- 1.59 0.490% * 0.1377% (0.31 0.02 0.02) = 0.001% QB ARG+ 115 - HN LYS+ 66 48.60 +/-13.19 0.133% * 0.4423% (0.98 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 0 structures by 0.11 A, kept. Peak 657 (0.83, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.972, support = 5.49, residual support = 48.6: HG LEU 71 - HN LYS+ 66 4.12 +/- 0.68 57.669% * 92.7731% (0.98 5.54 49.07) = 98.868% kept QD1 LEU 68 - HN LYS+ 66 8.26 +/- 0.94 10.263% * 5.2982% (0.27 1.13 5.21) = 1.005% kept QD2 LEU 61 - HN LYS+ 66 8.19 +/- 1.81 13.677% * 0.1776% (0.52 0.02 0.02) = 0.045% QG2 ILE 79 - HN LYS+ 66 11.04 +/- 1.18 4.526% * 0.3117% (0.91 0.02 0.02) = 0.026% QG2 VAL 84 - HN LYS+ 66 12.40 +/- 1.51 3.166% * 0.3028% (0.89 0.02 0.02) = 0.018% QG2 THR 10 - HN LYS+ 66 14.21 +/- 1.89 2.267% * 0.2286% (0.67 0.02 0.02) = 0.010% QG1 VAL 84 - HN LYS+ 66 13.11 +/- 1.52 2.480% * 0.2048% (0.60 0.02 0.02) = 0.009% QG2 ILE 9 - HN LYS+ 66 14.86 +/- 2.01 1.723% * 0.2184% (0.64 0.02 0.02) = 0.007% QD1 ILE 9 - HN LYS+ 66 14.93 +/- 1.86 2.043% * 0.1776% (0.52 0.02 0.02) = 0.007% QG2 VAL 39 - HN LYS+ 66 17.48 +/- 1.66 1.078% * 0.2319% (0.68 0.02 0.02) = 0.005% QD2 LEU 37 - HN LYS+ 66 16.70 +/- 1.50 1.108% * 0.0752% (0.22 0.02 0.02) = 0.002% Distance limit 4.34 A violated in 0 structures by 0.18 A, kept. Peak 658 (8.68, 7.38, 119.16 ppm): 3 chemical-shift based assignments, quality = 0.954, support = 7.75, residual support = 80.4: T HN SER 67 - HN LYS+ 66 4.07 +/- 0.42 96.688% * 99.9004% (0.95 10.00 7.75 80.43) = 99.998% kept HN ALA 81 - HN LYS+ 66 16.47 +/- 1.75 1.648% * 0.0791% (0.76 1.00 0.02 0.02) = 0.001% HN VAL 84 - HN LYS+ 66 16.58 +/- 1.74 1.664% * 0.0205% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.56 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 = 6.53, residual support = 49.0: QD2 LEU 71 - HN LYS+ 66 3.00 +/- 0.98 88.933% * 99.1734% (0.98 6.53 49.07) = 99.965% kept HB3 LEU 50 - HN LYS+ 66 11.21 +/- 2.02 5.558% * 0.3038% (0.98 0.02 0.02) = 0.019% QB ALA 81 - HN LYS+ 66 12.43 +/- 1.79 3.513% * 0.2226% (0.72 0.02 0.02) = 0.009% QG2 THR 10 - HN LYS+ 66 14.21 +/- 1.89 1.997% * 0.3001% (0.97 0.02 0.02) = 0.007% Distance limit 4.48 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 = 0.907, support = 4.7, residual support = 64.4: HB3 SER 67 - HN LYS+ 66 6.05 +/- 0.51 37.385% * 69.7408% (0.91 5.62 80.43) = 79.249% kept HA LEU 68 - HN LYS+ 66 6.93 +/- 0.87 26.663% * 14.4821% (0.83 1.29 5.21) = 11.737% kept QB SER 95 - HN LYS+ 66 17.40 +/- 7.80 20.283% * 14.4756% (0.97 1.10 0.11) = 8.924% kept HA1 GLY 108 - HN LYS+ 66 36.86 +/-10.92 6.589% * 0.2597% (0.95 0.02 0.02) = 0.052% HB3 SER 45 - HN LYS+ 66 18.24 +/- 2.26 1.550% * 0.2247% (0.83 0.02 0.02) = 0.011% HA LYS+ 33 - HN LYS+ 66 13.67 +/- 1.08 3.280% * 0.0830% (0.31 0.02 0.02) = 0.008% HB THR 41 - HN LYS+ 66 20.79 +/- 1.96 0.947% * 0.2637% (0.97 0.02 0.02) = 0.008% HA VAL 39 - HN LYS+ 66 21.90 +/- 1.38 0.808% * 0.2685% (0.99 0.02 0.02) = 0.007% HA VAL 38 - HN LYS+ 66 20.64 +/- 1.04 0.918% * 0.0671% (0.25 0.02 0.02) = 0.002% QB SER 103 - HN LYS+ 66 24.72 +/- 5.46 0.997% * 0.0599% (0.22 0.02 0.02) = 0.002% HD2 PRO 17 - HN LYS+ 66 24.36 +/- 1.76 0.580% * 0.0748% (0.27 0.02 0.02) = 0.001% Distance limit 4.86 A violated in 0 structures by 0.53 A, kept. Peak 661 (2.52, 7.38, 119.16 ppm): 3 chemical-shift based assignments, quality = 0.792, support = 3.13, residual support = 10.2: HB3 ASP- 63 - HN LYS+ 66 4.99 +/- 1.21 60.518% * 98.6927% (0.79 3.15 10.25) = 99.576% kept QB MET 96 - HN LYS+ 66 17.93 +/- 8.00 26.959% * 0.6275% (0.79 0.02 0.02) = 0.282% kept HB3 ASP- 30 - HN LYS+ 66 8.65 +/- 0.90 12.523% * 0.6798% (0.86 0.02 0.02) = 0.142% kept Distance limit 4.75 A violated in 0 structures by 0.06 A, kept. Peak 662 (2.09, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.988, support = 1.66, residual support = 6.83: HB2 LEU 28 - HN LYS+ 66 4.99 +/- 1.07 87.747% * 97.9470% (0.99 1.66 6.83) = 99.914% kept HG3 GLN 56 - HN LYS+ 66 19.04 +/- 3.63 2.859% * 1.1584% (0.97 0.02 0.02) = 0.039% HB VAL 43 - HN LYS+ 66 14.67 +/- 2.18 4.140% * 0.5298% (0.44 0.02 0.02) = 0.025% HB2 LYS+ 34 - HN LYS+ 66 14.16 +/- 1.16 5.254% * 0.3648% (0.31 0.02 0.02) = 0.022% Distance limit 4.94 A violated in 2 structures by 0.47 A, kept. Peak 663 (4.70, 7.38, 119.16 ppm): 5 chemical-shift based assignments, quality = 0.844, support = 4.11, residual support = 6.44: HA ASP- 63 - HN LYS+ 66 5.80 +/- 1.00 37.104% * 67.7983% (0.97 4.80 10.25) = 56.852% kept HA SER 27 - HN LYS+ 66 4.60 +/- 0.53 60.364% * 31.6206% (0.68 3.20 1.41) = 43.137% kept HA ASP- 52 - HN LYS+ 66 17.55 +/- 2.55 1.397% * 0.1747% (0.60 0.02 0.02) = 0.006% HA ASN 88 - HN LYS+ 66 23.09 +/- 1.81 0.547% * 0.2880% (0.99 0.02 0.02) = 0.004% HA MET 18 - HN LYS+ 66 22.34 +/- 1.26 0.588% * 0.1184% (0.41 0.02 0.02) = 0.002% Distance limit 4.63 A violated in 0 structures by 0.03 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 = 0.922, support = 2.91, residual support = 4.27: HB3 GLN 56 - HN ASP- 52 4.76 +/- 0.76 58.206% * 97.6284% (0.92 2.92 4.28) = 99.636% kept QB GLU- 94 - HN ASP- 52 19.22 +/- 6.33 17.172% * 0.5254% (0.73 0.02 0.02) = 0.158% kept HB2 LEU 71 - HN ASP- 52 10.43 +/- 3.07 18.024% * 0.4680% (0.65 0.02 0.02) = 0.148% kept HB3 GLU- 19 - HN ASP- 52 16.81 +/- 2.33 2.393% * 0.6679% (0.92 0.02 0.02) = 0.028% HB2 LYS+ 66 - HN ASP- 52 15.70 +/- 3.71 3.492% * 0.4388% (0.61 0.02 0.02) = 0.027% HB3 LYS+ 33 - HN ASP- 52 20.91 +/- 1.08 0.714% * 0.2715% (0.38 0.02 0.02) = 0.003% Distance limit 3.83 A violated in 2 structures by 0.78 A, kept. Peak 666 (2.71, 8.24, 118.83 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 5.1, residual support = 43.0: HB3 PHE 51 - HN ASP- 52 3.76 +/- 0.34 96.811% * 99.3939% (0.95 5.10 43.03) = 99.988% kept HB2 ASP- 93 - HN ASP- 52 22.00 +/- 6.31 2.768% * 0.3895% (0.95 0.02 0.02) = 0.011% HB2 ASP- 44 - HN ASP- 52 23.59 +/- 0.78 0.422% * 0.2166% (0.53 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 0 structures by 0.17 A, kept. Peak 667 (2.98, 8.24, 118.83 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 2.76, residual support = 2.75: O HB2 ASP- 52 - HN ASP- 52 2.99 +/- 0.31 87.839% * 98.8713% (0.76 10.0 2.76 2.76) = 99.918% kept HB2 ASP- 55 - HN ASP- 52 6.83 +/- 0.60 9.213% * 0.7543% (0.25 1.0 0.47 0.02) = 0.080% HB3 PHE 91 - HN ASP- 52 19.44 +/- 3.88 0.611% * 0.1194% (0.92 1.0 0.02 0.02) = 0.001% HD3 ARG+ 47 - HN ASP- 52 14.68 +/- 1.86 0.912% * 0.0732% (0.57 1.0 0.02 0.02) = 0.001% HE2 LYS+ 32 - HN ASP- 52 18.71 +/- 1.94 0.423% * 0.1268% (0.98 1.0 0.02 0.02) = 0.001% HG2 MET 26 - HN ASP- 52 17.50 +/- 2.69 0.830% * 0.0227% (0.18 1.0 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 52 28.14 +/- 6.41 0.172% * 0.0323% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.68 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 = 5.14, residual support = 43.0: O HA PHE 51 - HN ASP- 52 2.22 +/- 0.05 98.687% * 99.8523% (0.95 10.0 5.14 43.03) = 99.999% kept HA LEU 7 - HN ASP- 52 11.19 +/- 1.17 0.846% * 0.0434% (0.41 1.0 0.02 0.02) = 0.000% HA THR 11 - HN ASP- 52 16.26 +/- 1.20 0.267% * 0.0683% (0.65 1.0 0.02 0.02) = 0.000% HA MET 46 - HN ASP- 52 17.60 +/- 0.66 0.200% * 0.0360% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.98, support = 8.69, residual support = 57.3: HB3 LYS+ 58 - HN ASP- 52 3.76 +/- 1.02 42.341% * 58.5889% (0.97 10.17 57.46) = 60.297% kept HG2 LYS+ 58 - HN ASP- 52 3.93 +/- 0.83 42.323% * 38.3374% (1.00 6.48 57.46) = 39.438% kept HG2 ARG+ 78 - HN ASP- 52 7.86 +/- 0.65 5.085% * 1.8176% (0.25 1.23 2.75) = 0.225% kept QG2 THR 10 - HN ASP- 52 11.90 +/- 1.28 1.421% * 0.8772% (0.15 0.97 0.02) = 0.030% HB2 ARG+ 74 - HN ASP- 52 8.16 +/- 1.14 4.454% * 0.0264% (0.22 0.02 0.02) = 0.003% HG3 LYS+ 66 - HN ASP- 52 14.54 +/- 2.31 0.962% * 0.1162% (0.98 0.02 0.02) = 0.003% HG13 ILE 9 - HN ASP- 52 14.55 +/- 3.10 1.996% * 0.0404% (0.34 0.02 0.02) = 0.002% QB ALA 65 - HN ASP- 52 15.78 +/- 2.67 0.886% * 0.0814% (0.69 0.02 0.02) = 0.002% QB ALA 13 - HN ASP- 52 16.75 +/- 1.63 0.531% * 0.1144% (0.97 0.02 0.02) = 0.001% Distance limit 4.12 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 = 9.65, residual support = 23.9: HA LEU 57 - HN ASP- 52 4.31 +/- 0.48 100.000% *100.0000% (0.65 9.65 23.87) = 100.000% kept Distance limit 4.57 A violated in 0 structures by 0.11 A, kept. Peak 671 (6.71, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 5.34, residual support = 43.0: QD PHE 51 - HN ASP- 52 4.25 +/- 0.24 93.452% * 99.4868% (0.69 5.34 43.03) = 99.964% kept QD TYR 5 - HN ASP- 52 10.76 +/- 1.04 6.548% * 0.5132% (0.95 0.02 0.02) = 0.036% Distance limit 4.61 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 = 0.497, support = 7.86, residual support = 51.8: HB3 LYS+ 58 - HN ASP- 52 3.76 +/- 1.02 44.157% * 28.5272% (0.36 10.17 57.46) = 51.420% kept QD LYS+ 58 - HN ASP- 52 4.48 +/- 1.16 35.821% * 22.3956% (0.57 5.13 57.46) = 32.747% kept HB2 LEU 57 - HN ASP- 52 6.53 +/- 0.50 9.162% * 38.2538% (0.76 6.49 23.87) = 14.306% kept HB3 GLN 49 - HN ASP- 52 9.01 +/- 0.92 3.609% * 10.2271% (1.00 1.33 0.02) = 1.507% kept QD LYS+ 66 - HN ASP- 52 13.07 +/- 2.18 1.302% * 0.1540% (1.00 0.02 0.02) = 0.008% HB VAL 73 - HN ASP- 52 9.87 +/- 1.64 3.742% * 0.0270% (0.18 0.02 0.02) = 0.004% HG2 ARG+ 47 - HN ASP- 52 13.71 +/- 1.45 1.022% * 0.0936% (0.61 0.02 0.02) = 0.004% QB ARG+ 115 - HN ASP- 52 51.61 +/-15.01 0.381% * 0.1060% (0.69 0.02 0.02) = 0.002% HB3 LEU 37 - HN ASP- 52 24.59 +/- 1.56 0.175% * 0.1339% (0.87 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN ASP- 52 19.20 +/- 2.09 0.373% * 0.0579% (0.38 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN ASP- 52 21.50 +/- 1.54 0.257% * 0.0238% (0.15 0.02 0.02) = 0.000% Distance limit 4.64 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 = 8.97, residual support = 57.5: T HN LYS+ 58 - HN ASP- 52 3.85 +/- 0.45 97.335% * 99.9279% (0.90 10.00 8.97 57.46) = 99.998% kept HN THR 10 - HN ASP- 52 13.89 +/- 1.66 2.665% * 0.0721% (0.65 1.00 0.02 0.02) = 0.002% Distance limit 4.67 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 = 2.97, residual support = 9.57: QD TYR 77 - HN ASP- 52 4.74 +/- 0.64 91.684% * 98.8906% (0.97 2.97 9.58) = 99.942% kept QD TYR 22 - HN ASP- 52 12.11 +/- 1.43 6.615% * 0.6905% (1.00 0.02 0.02) = 0.050% HD22 ASN 88 - HN ASP- 52 20.21 +/- 2.36 1.700% * 0.4188% (0.61 0.02 0.02) = 0.008% Distance limit 5.32 A violated in 0 structures by 0.06 A, kept. Peak 675 (2.09, 8.24, 118.83 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 1.52, residual support = 4.28: HG3 GLN 56 - HN ASP- 52 4.90 +/- 0.94 91.921% * 97.6985% (0.98 1.52 4.28) = 99.915% kept HB2 LEU 28 - HN ASP- 52 15.12 +/- 2.12 4.458% * 1.3099% (1.00 0.02 0.02) = 0.065% HB VAL 43 - HN ASP- 52 19.45 +/- 1.83 1.890% * 0.5873% (0.45 0.02 0.02) = 0.012% HB2 LYS+ 34 - HN ASP- 52 19.75 +/- 1.76 1.730% * 0.4043% (0.31 0.02 0.02) = 0.008% Distance limit 4.71 A violated in 1 structures by 0.50 A, kept. Peak 676 (7.84, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 1.82, residual support = 3.63: HN GLY 53 - HN ASP- 52 2.25 +/- 1.03 99.555% * 99.2558% (0.95 1.82 3.63) = 99.997% kept HN VAL 97 - HN ASP- 52 23.55 +/- 5.16 0.445% * 0.7442% (0.65 0.02 0.02) = 0.003% Distance limit 5.15 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 = 0.365, support = 7.71, residual support = 35.7: HB3 LYS+ 58 - HN ASP- 52 3.76 +/- 1.02 59.435% * 30.6778% (0.16 10.17 57.46) = 57.173% kept HG LEU 50 - HN ASP- 52 5.80 +/- 0.65 24.103% * 54.3988% (0.65 4.55 6.88) = 41.114% kept HG13 ILE 79 - HN ASP- 52 9.26 +/- 0.87 6.281% * 4.3801% (0.18 1.35 0.14) = 0.863% kept QG2 THR 10 - HN ASP- 52 11.90 +/- 1.28 2.671% * 9.6287% (0.54 0.97 0.02) = 0.807% kept HB3 LEU 61 - HN ASP- 52 14.12 +/- 1.44 1.697% * 0.3564% (0.97 0.02 0.02) = 0.019% HG LEU 31 - HN ASP- 52 14.31 +/- 1.65 1.454% * 0.3085% (0.84 0.02 0.02) = 0.014% QB ALA 116 - HN ASP- 52 49.95 +/-15.24 2.969% * 0.0822% (0.22 0.02 0.02) = 0.008% QG LYS+ 99 - HN ASP- 52 23.48 +/- 5.57 0.855% * 0.0647% (0.18 0.02 0.02) = 0.002% QG2 THR 85 - HN ASP- 52 19.87 +/- 0.75 0.534% * 0.1027% (0.28 0.02 0.02) = 0.002% 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 = 43.0: T HN PHE 51 - HN ASP- 52 4.36 +/- 0.11 100.000% *100.0000% (0.99 10.00 6.21 43.03) = 100.000% kept Distance limit 5.47 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 = 0.475, support = 8.9, residual support = 185.1: HD3 LYS+ 34 - HN LYS+ 34 4.19 +/- 0.88 33.116% * 34.7971% (0.47 9.54 234.36) = 40.999% kept HG2 LYS+ 34 - HN LYS+ 34 3.95 +/- 0.47 33.168% * 29.7890% (0.40 9.58 234.36) = 35.153% kept HD3 LYS+ 33 - HN LYS+ 34 5.16 +/- 0.93 20.522% * 32.4417% (0.61 6.81 27.90) = 23.687% kept HB VAL 73 - HN LYS+ 34 11.89 +/- 1.30 1.375% * 2.5163% (0.64 0.50 0.02) = 0.123% kept HB3 LEU 37 - HN LYS+ 34 7.79 +/- 1.48 6.979% * 0.1203% (0.77 0.02 0.02) = 0.030% QD LYS+ 66 - HN LYS+ 34 13.59 +/- 1.05 0.905% * 0.0841% (0.54 0.02 0.02) = 0.003% HB3 GLN 49 - HN LYS+ 34 13.94 +/- 1.22 0.810% * 0.0785% (0.50 0.02 0.02) = 0.002% HB2 ARG+ 47 - HN LYS+ 34 12.26 +/- 1.38 1.336% * 0.0385% (0.25 0.02 0.02) = 0.002% QD LYS+ 92 - HN LYS+ 34 17.82 +/- 4.24 0.850% * 0.0243% (0.16 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LYS+ 34 16.45 +/- 1.71 0.484% * 0.0400% (0.26 0.02 0.02) = 0.001% HB2 LEU 57 - HN LYS+ 34 18.53 +/- 1.15 0.333% * 0.0274% (0.18 0.02 0.02) = 0.000% QB ARG+ 115 - HN LYS+ 34 47.42 +/-12.33 0.091% * 0.0214% (0.14 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 34 62.39 +/-13.83 0.031% * 0.0214% (0.14 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.17 A, kept. Peak 680 (4.12, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.883, support = 10.5, residual support = 234.4: O HA LYS+ 34 - HN LYS+ 34 2.88 +/- 0.05 98.596% * 99.7761% (0.88 10.0 10.51 234.36) = 99.999% kept HA1 GLY 72 - HN LYS+ 34 15.60 +/- 2.11 0.896% * 0.0411% (0.36 1.0 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 34 29.96 +/- 8.69 0.369% * 0.0341% (0.30 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HN LYS+ 34 64.30 +/-15.06 0.034% * 0.0897% (0.79 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN LYS+ 34 53.27 +/-13.90 0.071% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN LYS+ 34 67.10 +/-15.77 0.033% * 0.0341% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.60 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 = 8.8, residual support = 234.3: O HB3 LYS+ 34 - HN LYS+ 34 2.32 +/- 0.22 87.252% * 99.2324% (0.87 10.0 8.80 234.36) = 99.989% kept HB3 MET 26 - HN LYS+ 34 7.45 +/- 1.18 3.267% * 0.0774% (0.68 1.0 0.02 0.02) = 0.003% HG3 MET 46 - HN LYS+ 34 9.12 +/- 2.08 2.523% * 0.0958% (0.84 1.0 0.02 0.02) = 0.003% HB ILE 9 - HN LYS+ 34 10.86 +/- 2.64 1.425% * 0.1010% (0.88 1.0 0.02 0.02) = 0.002% QG MET 102 - HN LYS+ 34 20.88 +/- 6.82 0.692% * 0.0977% (0.85 1.0 0.02 0.02) = 0.001% HB ILE 79 - HN LYS+ 34 10.48 +/- 1.44 1.131% * 0.0454% (0.40 1.0 0.02 0.02) = 0.001% HB2 GLU- 19 - HN LYS+ 34 14.21 +/- 1.19 0.435% * 0.0878% (0.77 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN LYS+ 34 14.12 +/- 1.60 0.459% * 0.0811% (0.71 1.0 0.02 0.02) = 0.000% QB MET 18 - HN LYS+ 34 11.00 +/- 1.73 1.083% * 0.0312% (0.27 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN LYS+ 34 17.79 +/- 5.84 0.508% * 0.0454% (0.40 1.0 0.02 0.02) = 0.000% QG MET 96 - HN LYS+ 34 17.76 +/- 6.01 0.569% * 0.0156% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN LYS+ 34 19.21 +/- 6.15 0.401% * 0.0200% (0.18 1.0 0.02 0.02) = 0.000% HG2 PRO 17 - HN LYS+ 34 17.94 +/- 1.96 0.221% * 0.0312% (0.27 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 34 50.64 +/-13.39 0.034% * 0.0380% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.629, support = 0.02, residual support = 0.0681: HB THR 41 - HN LYS+ 34 9.99 +/- 1.58 18.390% * 13.8778% (0.79 0.02 0.02) = 25.818% kept HA VAL 39 - HN LYS+ 34 10.55 +/- 0.95 14.541% * 12.9252% (0.74 0.02 0.27) = 19.013% kept QB SER 95 - HN LYS+ 34 16.84 +/- 5.13 8.473% * 13.8778% (0.79 0.02 0.02) = 11.896% kept HA1 GLY 64 - HN LYS+ 34 10.09 +/- 0.52 16.367% * 5.8076% (0.33 0.02 0.02) = 9.616% kept HA LEU 68 - HN LYS+ 34 11.26 +/- 0.90 12.155% * 6.9376% (0.40 0.02 0.02) = 8.531% kept HB3 SER 67 - HN LYS+ 34 13.57 +/- 1.59 8.236% * 8.7608% (0.50 0.02 0.02) = 7.300% kept QB SER 103 - HN LYS+ 34 22.10 +/- 5.67 7.215% * 8.7608% (0.50 0.02 0.02) = 6.395% kept HB3 SER 45 - HN LYS+ 34 12.99 +/- 1.07 8.334% * 6.9376% (0.40 0.02 0.02) = 5.849% kept HD2 PRO 17 - HN LYS+ 34 18.16 +/- 1.89 3.069% * 10.0104% (0.57 0.02 0.02) = 3.108% kept HA1 GLY 108 - HN LYS+ 34 34.89 +/-10.09 2.239% * 10.0104% (0.57 0.02 0.02) = 2.267% kept QB SER 113 - HN LYS+ 34 42.29 +/-11.53 0.981% * 2.0942% (0.12 0.02 0.02) = 0.208% kept Distance limit 4.12 A violated in 20 structures by 3.57 A, eliminated. Peak unassigned. Peak 683 (8.05, 7.73, 118.92 ppm): 7 chemical-shift based assignments, quality = 0.833, support = 12.1, residual support = 96.4: T HN LEU 35 - HN LYS+ 34 2.32 +/- 0.21 90.606% * 83.1516% (0.84 10.00 12.22 97.45) = 98.868% kept HN ASP- 30 - HN LYS+ 34 6.01 +/- 0.41 6.265% * 12.0270% (0.40 1.00 6.10 5.21) = 0.989% kept HN ASP- 44 - HN LYS+ 34 8.33 +/- 1.33 2.385% * 4.5723% (0.36 1.00 2.53 0.02) = 0.143% kept HN LYS+ 92 - HN LYS+ 34 18.97 +/- 4.11 0.340% * 0.0672% (0.68 1.00 0.02 0.02) = 0.000% HN PHE 91 - HN LYS+ 34 18.96 +/- 2.51 0.200% * 0.0788% (0.79 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN LYS+ 34 49.42 +/-13.49 0.092% * 0.0877% (0.88 1.00 0.02 0.02) = 0.000% HN ASP- 54 - HN LYS+ 34 22.17 +/- 1.31 0.112% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.131, support = 8.64, residual support = 217.7: O HB2 LYS+ 34 - HN LYS+ 34 3.35 +/- 0.35 72.338% * 78.9290% (0.12 10.0 9.17 234.36) = 92.506% kept HB2 GLU- 36 - HN LYS+ 34 5.60 +/- 1.03 23.128% * 19.7373% (0.27 1.0 2.19 11.70) = 7.396% kept HB ILE 48 - HN LYS+ 34 9.21 +/- 1.55 4.534% * 1.3338% (0.47 1.0 0.09 0.02) = 0.098% Distance limit 3.36 A violated in 0 structures by 0.07 A, kept. Peak 686 (1.84, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.579, support = 5.93, residual support = 57.8: HB2 LEU 35 - HN LYS+ 34 4.74 +/- 0.83 26.321% * 25.2681% (0.40 7.92 97.45) = 30.035% kept HG2 LYS+ 32 - HN LYS+ 34 4.76 +/- 0.33 23.781% * 27.6896% (0.77 4.49 22.49) = 29.738% kept QB LYS+ 32 - HN LYS+ 34 4.70 +/- 0.38 23.827% * 21.4806% (0.71 3.77 22.49) = 23.114% kept HG LEU 35 - HN LYS+ 34 5.76 +/- 0.70 15.100% * 25.0534% (0.40 7.86 97.45) = 17.085% kept HB3 MET 46 - HN LYS+ 34 8.24 +/- 1.16 5.582% * 0.0396% (0.25 0.02 0.02) = 0.010% HB2 LEU 50 - HN LYS+ 34 13.14 +/- 1.93 1.245% * 0.1346% (0.84 0.02 0.02) = 0.008% HB VAL 82 - HN LYS+ 34 14.18 +/- 1.40 0.931% * 0.1139% (0.71 0.02 0.02) = 0.005% HG3 PRO 17 - HN LYS+ 34 17.97 +/- 2.07 0.462% * 0.1087% (0.68 0.02 0.02) = 0.002% QB GLU- 60 - HN LYS+ 34 12.40 +/- 1.43 1.451% * 0.0282% (0.18 0.02 0.02) = 0.002% HB2 LYS+ 58 - HN LYS+ 34 17.03 +/- 2.20 0.574% * 0.0585% (0.36 0.02 0.02) = 0.002% HB2 LYS+ 69 - HN LYS+ 34 15.28 +/- 1.05 0.725% * 0.0249% (0.16 0.02 0.02) = 0.001% Distance limit 3.80 A violated in 0 structures by 0.06 A, kept. Peak 687 (0.69, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.292, support = 1.34, residual support = 0.558: QG2 THR 10 - HN LYS+ 34 9.77 +/- 1.55 20.862% * 87.7343% (0.27 1.47 0.61) = 90.798% kept QD1 ILE 79 - HN LYS+ 34 8.60 +/- 0.90 27.134% * 2.0881% (0.47 0.02 0.02) = 2.811% kept QG2 VAL 73 - HN LYS+ 34 9.59 +/- 1.11 21.142% * 2.2470% (0.50 0.02 0.02) = 2.357% kept QG1 VAL 82 - HN LYS+ 34 12.07 +/- 1.13 10.129% * 3.7544% (0.84 0.02 0.02) = 1.886% kept QG2 VAL 4 - HN LYS+ 34 11.06 +/- 1.32 15.191% * 2.0881% (0.47 0.02 0.02) = 1.574% kept QD1 LEU 57 - HN LYS+ 34 14.72 +/- 1.04 5.543% * 2.0881% (0.47 0.02 0.02) = 0.574% kept Distance limit 5.50 A violated in 13 structures by 1.68 A, kept. Peak 688 (0.34, 7.73, 118.92 ppm): 2 chemical-shift based assignments, quality = 0.838, support = 4.91, residual support = 9.82: QD2 LEU 31 - HN LYS+ 34 4.16 +/- 0.35 98.486% * 99.9418% (0.84 4.91 9.82) = 99.999% kept HB3 ARG+ 74 - HN LYS+ 34 17.08 +/- 1.20 1.514% * 0.0582% (0.12 0.02 0.02) = 0.001% Distance limit 5.11 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 = 0.772, support = 5.0, residual support = 23.7: HE2 LYS+ 33 - HN LYS+ 34 5.79 +/- 0.76 33.036% * 80.1573% (0.85 5.63 27.90) = 81.700% kept HB2 ASP- 30 - HN LYS+ 34 5.68 +/- 0.75 33.197% * 16.1345% (0.40 2.44 5.21) = 16.525% kept HG2 MET 26 - HN LYS+ 34 6.72 +/- 1.22 23.968% * 2.3313% (0.50 0.28 0.02) = 1.724% kept HE3 LYS+ 58 - HN LYS+ 34 18.48 +/- 3.38 1.346% * 0.2849% (0.85 0.02 0.02) = 0.012% HB2 ASP- 63 - HN LYS+ 34 13.32 +/- 0.77 2.429% * 0.1324% (0.40 0.02 0.02) = 0.010% HB2 PHE 51 - HN LYS+ 34 17.28 +/- 1.40 1.225% * 0.2364% (0.71 0.02 0.02) = 0.009% HB2 ASP- 70 - HN LYS+ 34 15.26 +/- 0.69 1.609% * 0.1324% (0.40 0.02 0.02) = 0.007% HB3 PHE 16 - HN LYS+ 34 18.84 +/- 2.17 1.021% * 0.1672% (0.50 0.02 0.02) = 0.005% HB3 TYR 107 - HN LYS+ 34 32.36 +/- 9.26 0.690% * 0.2256% (0.68 0.02 0.02) = 0.005% HD3 ARG+ 74 - HN LYS+ 34 18.40 +/- 1.41 1.019% * 0.0657% (0.20 0.02 0.02) = 0.002% HB2 ASP- 55 - HN LYS+ 34 23.85 +/- 1.66 0.460% * 0.1324% (0.40 0.02 0.02) = 0.002% Distance limit 5.00 A violated in 0 structures by 0.04 A, kept. Peak 690 (0.97, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.803, support = 2.9, residual support = 5.94: QG2 VAL 43 - HN LYS+ 34 4.43 +/- 0.93 48.820% * 59.9804% (0.88 2.95 6.20) = 84.762% kept QG1 VAL 43 - HN LYS+ 34 5.08 +/- 1.09 35.996% * 10.1110% (0.14 3.21 6.20) = 10.535% kept QG2 THR 10 - HN LYS+ 34 9.77 +/- 1.55 5.430% * 29.4105% (0.87 1.47 0.61) = 4.622% kept QG2 THR 41 - HN LYS+ 34 8.57 +/- 0.83 8.129% * 0.3266% (0.71 0.02 0.02) = 0.077% HG LEU 57 - HN LYS+ 34 17.21 +/- 1.18 0.913% * 0.0908% (0.20 0.02 0.02) = 0.002% HG3 ARG+ 74 - HN LYS+ 34 18.32 +/- 1.37 0.713% * 0.0807% (0.18 0.02 0.02) = 0.002% Distance limit 5.17 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 = 0.872, support = 3.08, residual support = 5.13: HA ASP- 30 - HN LYS+ 34 4.58 +/- 0.54 71.296% * 88.9109% (0.88 3.11 5.21) = 98.395% kept HB THR 42 - HN LYS+ 34 10.09 +/- 1.39 11.357% * 8.6237% (0.20 1.35 0.10) = 1.520% kept HA ARG+ 110 - HN LYS+ 34 39.63 +/-11.45 2.834% * 0.5292% (0.82 0.02 0.02) = 0.023% HA VAL 4 - HN LYS+ 34 12.15 +/- 1.07 4.658% * 0.2570% (0.40 0.02 0.02) = 0.019% HA ASP- 70 - HN LYS+ 34 16.83 +/- 0.63 1.600% * 0.5619% (0.87 0.02 0.02) = 0.014% HA1 GLY 59 - HN LYS+ 34 16.18 +/- 2.48 2.615% * 0.2790% (0.43 0.02 0.02) = 0.011% HA LYS+ 58 - HN LYS+ 34 18.54 +/- 1.81 1.341% * 0.4590% (0.71 0.02 0.02) = 0.010% HB2 SER 67 - HN LYS+ 34 13.13 +/- 1.26 3.495% * 0.0776% (0.12 0.02 0.02) = 0.004% HA GLN 56 - HN LYS+ 34 21.13 +/- 0.89 0.803% * 0.3016% (0.47 0.02 0.02) = 0.004% Distance limit 5.13 A violated in 0 structures by 0.03 A, kept. Peak 692 (3.62, 7.73, 118.92 ppm): 3 chemical-shift based assignments, quality = 0.608, support = 8.55, residual support = 22.5: HA LYS+ 32 - HN LYS+ 34 3.76 +/- 0.53 95.207% * 99.8480% (0.61 8.55 22.49) = 99.996% kept HA ALA 24 - HN LYS+ 34 11.95 +/- 0.87 3.835% * 0.0673% (0.18 0.02 0.02) = 0.003% HD3 PRO 17 - HN LYS+ 34 18.18 +/- 1.94 0.958% * 0.0847% (0.22 0.02 0.02) = 0.001% Distance limit 5.12 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 = 0.874, support = 7.94, residual support = 96.1: HB3 LEU 35 - HN LYS+ 34 5.23 +/- 0.56 37.864% * 93.2276% (0.88 8.04 97.45) = 98.581% kept QG2 THR 10 - HN LYS+ 34 9.77 +/- 1.55 7.999% * 5.3292% (0.28 1.47 0.61) = 1.190% kept HG2 LYS+ 20 - HN LYS+ 34 8.14 +/- 1.64 15.275% * 0.1687% (0.64 0.02 0.02) = 0.072% HB2 LYS+ 20 - HN LYS+ 34 8.61 +/- 1.63 11.798% * 0.1941% (0.74 0.02 0.02) = 0.064% HB3 LEU 28 - HN LYS+ 34 9.29 +/- 0.76 7.426% * 0.1941% (0.74 0.02 0.02) = 0.040% HG3 ARG+ 47 - HN LYS+ 34 12.50 +/- 2.01 6.922% * 0.1131% (0.43 0.02 0.02) = 0.022% QG LYS+ 109 - HN LYS+ 34 33.03 +/-10.64 2.184% * 0.1131% (0.43 0.02 0.02) = 0.007% HB3 LYS+ 21 - HN LYS+ 34 10.84 +/- 1.33 4.963% * 0.0460% (0.18 0.02 0.12) = 0.006% HG3 LYS+ 58 - HN LYS+ 34 17.38 +/- 1.92 1.117% * 0.1861% (0.71 0.02 0.02) = 0.006% HB3 LEU 7 - HN LYS+ 34 12.40 +/- 1.07 3.035% * 0.0646% (0.25 0.02 0.02) = 0.005% HB3 LYS+ 58 - HN LYS+ 34 16.45 +/- 1.71 1.313% * 0.1315% (0.50 0.02 0.02) = 0.005% QG LYS+ 120 - HN LYS+ 34 61.48 +/-14.08 0.104% * 0.2319% (0.88 0.02 0.02) = 0.001% Distance limit 5.27 A violated in 0 structures by 0.20 A, kept. Peak 694 (2.61, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.985, support = 6.95, residual support = 90.1: O QB ASN 29 - HN ASN 29 2.54 +/- 0.18 88.552% * 97.2898% (0.99 10.0 6.96 90.21) = 99.848% kept HE3 LYS+ 32 - HN ASN 29 6.76 +/- 1.04 5.849% * 2.1918% (0.22 1.0 2.01 8.16) = 0.149% kept HB3 ASP- 93 - HN ASN 29 18.67 +/- 7.13 1.295% * 0.0635% (0.64 1.0 0.02 0.02) = 0.001% QE LYS+ 99 - HN ASN 29 19.35 +/- 5.87 0.484% * 0.0979% (0.99 1.0 0.02 0.02) = 0.001% HB3 ASP- 70 - HN ASN 29 10.19 +/- 0.65 1.474% * 0.0273% (0.28 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - HN ASN 29 13.10 +/- 1.27 0.748% * 0.0478% (0.48 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - HN ASN 29 15.43 +/- 1.25 0.475% * 0.0713% (0.72 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASN 29 18.54 +/- 1.21 0.251% * 0.0982% (0.99 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HN ASN 29 18.45 +/- 1.38 0.256% * 0.0880% (0.89 1.0 0.02 0.02) = 0.000% QB MET 102 - HN ASN 29 20.93 +/- 5.78 0.617% * 0.0245% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.679, support = 6.6, residual support = 89.6: O HA ASN 29 - HN ASN 29 2.78 +/- 0.07 74.338% * 93.6824% (0.68 10.0 6.64 90.21) = 98.817% kept HA ALA 65 - HN ASN 29 4.98 +/- 0.51 14.504% * 5.6625% (0.31 1.0 2.69 36.83) = 1.165% kept HA LYS+ 66 - HN ASN 29 7.81 +/- 0.90 4.943% * 0.1042% (0.76 1.0 0.02 0.02) = 0.007% HA SER 95 - HN ASN 29 18.45 +/- 7.82 4.164% * 0.1223% (0.89 1.0 0.02 0.02) = 0.007% HA LYS+ 69 - HN ASN 29 12.16 +/- 0.98 0.964% * 0.1139% (0.83 1.0 0.02 0.02) = 0.002% HA ASP- 75 - HN ASN 29 16.59 +/- 1.32 0.387% * 0.1352% (0.99 1.0 0.02 0.02) = 0.001% HA VAL 82 - HN ASN 29 15.14 +/- 1.43 0.507% * 0.0611% (0.45 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN ASN 29 21.15 +/- 1.78 0.194% * 0.1183% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.522, support = 6.03, residual support = 24.1: HB3 SER 27 - HN ASN 29 3.27 +/- 0.43 60.310% * 85.1432% (0.52 6.16 24.64) = 97.687% kept QB SER 95 - HN ASN 29 15.92 +/- 7.52 17.888% * 4.2662% (0.22 0.73 0.02) = 1.452% kept HA LYS+ 33 - HN ASN 29 8.36 +/- 0.75 4.861% * 8.4411% (0.99 0.32 0.62) = 0.781% kept HA LEU 68 - HN ASN 29 8.32 +/- 1.71 5.062% * 0.3400% (0.64 0.02 0.02) = 0.033% HB3 SER 67 - HN ASN 29 9.25 +/- 1.20 3.928% * 0.2765% (0.52 0.02 0.02) = 0.021% HB3 SER 45 - HN ASN 29 14.19 +/- 2.28 1.015% * 0.3400% (0.64 0.02 0.02) = 0.007% HA1 GLY 108 - HN ASN 29 35.50 +/- 9.98 1.444% * 0.2356% (0.45 0.02 0.02) = 0.006% HA VAL 38 - HN ASN 29 16.07 +/- 0.72 0.619% * 0.5209% (0.99 0.02 0.02) = 0.006% HD3 PRO 23 - HN ASN 29 9.47 +/- 0.72 3.443% * 0.0811% (0.15 0.02 0.02) = 0.005% HB THR 41 - HN ASN 29 15.81 +/- 1.43 0.663% * 0.1170% (0.22 0.02 0.02) = 0.001% HA VAL 39 - HN ASN 29 17.24 +/- 0.99 0.456% * 0.1461% (0.28 0.02 0.02) = 0.001% HA2 GLY 76 - HN ASN 29 19.56 +/- 1.40 0.310% * 0.0920% (0.17 0.02 0.02) = 0.001% Distance limit 3.96 A violated in 0 structures by 0.02 A, kept. Peak 698 (3.53, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 9.91, residual support = 108.2: HA2 GLY 64 - HN ASN 29 2.62 +/- 0.48 100.000% *100.0000% (0.99 9.91 108.15) = 100.000% kept Distance limit 3.93 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 = 0.725, support = 9.67, residual support = 111.4: HB3 LEU 28 - HN ASN 29 3.26 +/- 0.40 67.451% * 59.3995% (0.76 9.84 111.42) = 82.446% kept HG LEU 28 - HN ASN 29 4.91 +/- 0.27 21.444% * 39.7213% (0.56 8.88 111.42) = 17.528% kept HG3 ARG+ 47 - HN ASN 29 11.78 +/- 1.94 2.888% * 0.1566% (0.99 0.02 0.02) = 0.009% QG LYS+ 109 - HN ASN 29 33.64 +/-10.31 1.305% * 0.1566% (0.99 0.02 0.02) = 0.004% HB3 LEU 7 - HN ASN 29 14.70 +/- 1.57 0.969% * 0.1524% (0.96 0.02 0.02) = 0.003% HB2 LYS+ 20 - HN ASN 29 14.02 +/- 1.37 1.062% * 0.1207% (0.76 0.02 0.02) = 0.003% HB3 LEU 35 - HN ASN 29 11.08 +/- 1.03 1.967% * 0.0593% (0.37 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN ASN 29 14.27 +/- 1.99 1.040% * 0.1077% (0.68 0.02 0.02) = 0.002% QG2 THR 10 - HN ASN 29 11.86 +/- 1.73 1.796% * 0.0423% (0.27 0.02 0.02) = 0.002% QG LYS+ 120 - HN ASN 29 61.55 +/-13.87 0.038% * 0.0593% (0.37 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASN 29 58.88 +/-13.13 0.040% * 0.0244% (0.15 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.973, support = 8.63, residual support = 109.8: HB2 LEU 28 - HN ASN 29 3.20 +/- 0.65 68.893% * 95.2201% (0.99 8.72 111.42) = 98.449% kept HB2 LEU 31 - HN ASN 29 5.03 +/- 0.35 23.579% * 4.3554% (0.15 2.56 7.34) = 1.541% kept HB VAL 43 - HN ASN 29 10.06 +/- 1.75 3.345% * 0.1159% (0.52 0.02 0.02) = 0.006% HB2 LYS+ 34 - HN ASN 29 10.16 +/- 0.90 2.656% * 0.0549% (0.25 0.02 0.02) = 0.002% HG3 GLN 56 - HN ASN 29 20.59 +/- 2.32 0.424% * 0.2198% (0.99 0.02 0.02) = 0.001% HB VAL 38 - HN ASN 29 13.86 +/- 0.70 1.103% * 0.0340% (0.15 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.02 A, kept. Peak 701 (8.07, 9.35, 118.89 ppm): 7 chemical-shift based assignments, quality = 0.992, support = 6.84, residual support = 37.9: T HN ASP- 30 - HN ASN 29 2.52 +/- 0.23 93.260% * 99.0951% (0.99 10.00 6.84 37.94) = 99.984% kept HN LEU 71 - HN ASN 29 9.45 +/- 1.11 1.985% * 0.6284% (0.34 1.00 0.37 0.20) = 0.013% HN LEU 35 - HN ASN 29 9.33 +/- 0.37 1.996% * 0.0602% (0.60 1.00 0.02 0.02) = 0.001% HN PHE 91 - HN ASN 29 19.18 +/- 3.69 0.618% * 0.0682% (0.68 1.00 0.02 0.02) = 0.000% HN THR 106 - HN ASN 29 29.45 +/- 8.59 1.899% * 0.0174% (0.17 1.00 0.02 0.02) = 0.000% HN ASP- 54 - HN ASN 29 20.92 +/- 1.97 0.187% * 0.0861% (0.86 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN ASN 29 49.75 +/-13.20 0.054% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 11.2, residual support = 111.4: T HN LEU 28 - HN ASN 29 2.95 +/- 0.08 97.666% * 99.3101% (0.41 10.00 11.18 111.42) = 99.997% kept HN MET 102 - HN ASN 29 23.19 +/- 6.23 0.522% * 0.2410% (0.99 1.00 0.02 0.02) = 0.001% HN VAL 39 - HN ASN 29 14.84 +/- 0.69 0.794% * 0.1176% (0.48 1.00 0.02 0.02) = 0.001% HN SER 103 - HN ASN 29 24.97 +/- 6.07 0.376% * 0.1465% (0.60 1.00 0.02 0.02) = 0.001% HN ASP- 55 - HN ASN 29 20.98 +/- 1.77 0.294% * 0.1176% (0.48 1.00 0.02 0.02) = 0.000% HN GLN 56 - HN ASN 29 19.85 +/- 1.73 0.348% * 0.0672% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.932, support = 4.86, residual support = 23.5: HA SER 27 - HN ASN 29 4.11 +/- 0.23 79.275% * 81.5563% (0.94 5.04 24.64) = 95.196% kept HA ASP- 63 - HN ASN 29 6.88 +/- 0.62 18.309% * 17.7930% (0.76 1.36 0.17) = 4.797% kept HA ASN 88 - HN ASN 29 20.22 +/- 2.05 0.776% * 0.2968% (0.86 0.02 0.02) = 0.003% HA MET 18 - HN ASN 29 19.68 +/- 1.51 0.757% * 0.2484% (0.72 0.02 0.02) = 0.003% HA ASP- 52 - HN ASN 29 18.90 +/- 1.72 0.883% * 0.1056% (0.31 0.02 0.02) = 0.001% Distance limit 4.48 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 = 8.87, residual support = 111.4: QD1 LEU 28 - HN ASN 29 4.27 +/- 0.73 100.000% *100.0000% (0.72 8.87 111.42) = 100.000% kept Distance limit 4.54 A violated in 0 structures by 0.08 A, kept. Peak 705 (0.82, 9.35, 118.89 ppm): 11 chemical-shift based assignments, quality = 0.348, support = 7.43, residual support = 90.3: QD2 LEU 28 - HN ASN 29 3.85 +/- 0.74 50.336% * 51.4241% (0.25 8.83 111.42) = 81.009% kept HG LEU 71 - HN ASN 29 7.22 +/- 1.62 11.598% * 31.1035% (0.68 1.94 0.20) = 11.289% kept QD2 LEU 61 - HN ASN 29 7.86 +/- 1.93 14.967% * 16.1728% (0.92 0.75 0.02) = 7.575% kept QG2 ILE 79 - HN ASN 29 9.36 +/- 1.52 4.575% * 0.2458% (0.52 0.02 0.02) = 0.035% QG2 VAL 84 - HN ASN 29 9.80 +/- 1.39 4.246% * 0.2274% (0.48 0.02 0.02) = 0.030% QG2 THR 10 - HN ASN 29 11.86 +/- 1.73 2.402% * 0.3016% (0.64 0.02 0.02) = 0.023% QG1 VAL 84 - HN ASN 29 10.35 +/- 1.50 3.486% * 0.1040% (0.22 0.02 0.02) = 0.011% QG2 ILE 9 - HN ASN 29 12.49 +/- 2.62 2.442% * 0.1165% (0.25 0.02 0.02) = 0.009% QG2 VAL 39 - HN ASN 29 13.53 +/- 1.38 1.648% * 0.1299% (0.28 0.02 0.02) = 0.007% QD2 LEU 7 - HN ASN 29 12.08 +/- 1.61 2.222% * 0.0925% (0.20 0.02 0.02) = 0.006% QD1 ILE 9 - HN ASN 29 12.65 +/- 2.29 2.079% * 0.0818% (0.17 0.02 0.02) = 0.005% Distance limit 4.64 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 13.22 +/- 1.33 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.88 A violated in 20 structures by 8.34 A, eliminated. Peak unassigned. Peak 707 (7.49, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 6.96, residual support = 90.2: T HD21 ASN 29 - HN ASN 29 2.63 +/- 0.62 100.000% *100.0000% (0.52 10.00 6.96 90.21) = 100.000% kept Distance limit 5.00 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 = 0.95, support = 4.71, residual support = 33.1: HB2 ASP- 30 - HN ASN 29 4.94 +/- 0.50 36.389% * 74.4382% (0.96 5.24 37.94) = 87.052% kept HB2 ASP- 63 - HN ASN 29 6.55 +/- 0.54 16.119% * 19.2667% (0.96 1.36 0.17) = 9.981% kept HE3 LYS+ 33 - HN ASN 29 6.43 +/- 1.65 20.785% * 3.4332% (0.72 0.32 0.62) = 2.293% kept HE2 LYS+ 33 - HN ASN 29 7.11 +/- 1.83 16.180% * 0.9356% (0.20 0.32 0.62) = 0.487% kept HB2 ASP- 70 - HN ASN 29 9.90 +/- 0.63 4.726% * 1.0905% (0.96 0.08 0.02) = 0.166% kept HD3 ARG+ 74 - HN ASN 29 17.41 +/- 1.82 0.913% * 0.2886% (0.97 0.02 0.02) = 0.008% HE3 LYS+ 58 - HN ASN 29 15.38 +/- 3.74 4.140% * 0.0583% (0.20 0.02 0.02) = 0.008% HB2 ASP- 54 - HN ASN 29 23.25 +/- 2.46 0.412% * 0.2250% (0.76 0.02 0.02) = 0.003% HB3 PHE 16 - HN ASN 29 23.41 +/- 1.53 0.335% * 0.2640% (0.89 0.02 0.02) = 0.003% Distance limit 5.18 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 = 0.912, support = 2.13, residual support = 2.06: O QA GLY 87 - HN ASN 88 2.64 +/- 0.31 63.910% * 95.9602% (0.92 10.0 2.16 2.11) = 97.877% kept QA GLY 86 - HN ASN 88 3.97 +/- 1.03 34.970% * 3.8016% (0.76 1.0 0.96 0.02) = 2.122% kept HA GLU- 36 - HN ASN 88 13.29 +/- 2.46 0.702% * 0.0983% (0.94 1.0 0.02 0.02) = 0.001% HA LEU 28 - HN ASN 88 17.41 +/- 1.75 0.225% * 0.0506% (0.48 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HN ASN 88 21.79 +/- 1.89 0.112% * 0.0466% (0.44 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN ASN 88 24.33 +/- 1.78 0.081% * 0.0427% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.34 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 = 4.09, residual support = 54.9: O QB ASN 88 - HN ASN 88 2.57 +/- 0.30 99.181% * 99.8478% (0.99 10.0 4.09 54.95) = 100.000% kept HG2 GLU- 36 - HN ASN 88 15.29 +/- 1.92 0.688% * 0.0525% (0.52 1.0 0.02 0.02) = 0.000% HB2 ASP- 6 - HN ASN 88 24.51 +/- 2.12 0.132% * 0.0996% (0.99 1.0 0.02 0.02) = 0.000% Distance limit 3.45 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 = 3.96, residual support = 54.9: O HA ASN 88 - HN ASN 88 2.87 +/- 0.06 98.834% * 99.7246% (0.76 10.0 3.96 54.95) = 99.999% kept HA ASP- 63 - HN ASN 88 17.78 +/- 2.60 0.670% * 0.1132% (0.86 1.0 0.02 0.02) = 0.001% HA ASP- 52 - HN ASN 88 22.42 +/- 1.51 0.216% * 0.1259% (0.96 1.0 0.02 0.02) = 0.000% HA SER 27 - HN ASN 88 20.95 +/- 1.80 0.281% * 0.0363% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.978, support = 0.02, residual support = 15.1: HN ASN 12 - HN ASN 88 7.68 +/- 2.04 74.726% * 34.3020% (0.99 0.02 19.95) = 75.661% kept HN GLU- 60 - HN ASN 88 15.01 +/- 2.04 21.266% * 32.5205% (0.94 0.02 0.02) = 20.413% kept HN LEU 68 - HN ASN 88 22.42 +/- 1.73 4.008% * 33.1775% (0.96 0.02 0.02) = 3.925% kept Distance limit 3.87 A violated in 17 structures by 3.59 A, eliminated. Peak unassigned. Peak 716 (7.62, 8.34, 118.89 ppm): 5 chemical-shift based assignments, quality = 0.983, support = 3.63, residual support = 54.9: T HD21 ASN 88 - HN ASN 88 3.06 +/- 1.00 96.030% * 99.8189% (0.98 10.00 3.63 54.95) = 99.997% kept HN PHE 16 - HN ASN 88 13.35 +/- 2.49 2.818% * 0.0903% (0.89 1.00 0.02 0.02) = 0.003% HN TYR 77 - HN ASN 88 22.66 +/- 1.39 0.404% * 0.0452% (0.44 1.00 0.02 0.02) = 0.000% HE21 GLN 56 - HN ASN 88 21.72 +/- 2.83 0.464% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% HN ASP- 75 - HN ASN 88 25.49 +/- 1.53 0.284% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.97 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 = 4.9, residual support = 59.4: O HA ASP- 15 - HN PHE 16 3.36 +/- 0.29 74.450% * 78.5262% (0.49 10.0 4.83 51.51) = 92.320% kept HA PRO 17 - HN PHE 16 5.13 +/- 0.27 22.831% * 21.2986% (0.47 1.0 5.72 154.32) = 7.679% kept HA THR 42 - HN PHE 16 15.43 +/- 1.95 1.017% * 0.0509% (0.32 1.0 0.02 0.02) = 0.001% HA ARG+ 47 - HN PHE 16 14.46 +/- 1.23 0.980% * 0.0477% (0.30 1.0 0.02 0.02) = 0.001% HA LEU 61 - HN PHE 16 19.05 +/- 1.61 0.432% * 0.0295% (0.18 1.0 0.02 0.02) = 0.000% HA SER 67 - HN PHE 16 23.38 +/- 2.06 0.254% * 0.0295% (0.18 1.0 0.02 0.02) = 0.000% HA TRP 117 - HN PHE 16 60.30 +/-13.29 0.035% * 0.0175% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.85 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 = 7.17, residual support = 140.1: O HB3 PHE 16 - HN PHE 16 2.96 +/- 0.32 96.023% * 99.4018% (0.49 10.0 7.17 140.13) = 99.998% kept HB2 ASP- 30 - HN PHE 16 21.30 +/- 1.22 0.296% * 0.1001% (0.49 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN PHE 16 22.11 +/- 1.66 0.284% * 0.0870% (0.43 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN PHE 16 22.76 +/- 1.40 0.238% * 0.1001% (0.49 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - HN PHE 16 13.69 +/- 1.76 1.286% * 0.0176% (0.09 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HN PHE 16 19.79 +/- 2.52 0.412% * 0.0528% (0.26 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HN PHE 16 20.87 +/- 2.65 0.366% * 0.0568% (0.28 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN PHE 16 25.26 +/- 1.78 0.181% * 0.1001% (0.49 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN PHE 16 19.99 +/- 2.90 0.420% * 0.0342% (0.17 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN PHE 16 20.82 +/- 1.73 0.308% * 0.0342% (0.17 1.0 0.02 0.02) = 0.000% HB3 TYR 107 - HN PHE 16 34.44 +/- 9.29 0.186% * 0.0155% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.337, support = 7.46, residual support = 49.6: T HN ASP- 15 - HN PHE 16 2.28 +/- 0.48 92.837% * 59.6286% (0.34 10.00 7.68 51.51) = 96.325% kept T HN ALA 13 - HN PHE 16 7.31 +/- 0.55 5.245% * 40.2597% (0.30 10.00 1.53 0.02) = 3.674% kept HN SER 95 - HN PHE 16 20.40 +/- 4.45 0.390% * 0.0491% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 89 - HN PHE 16 12.95 +/- 3.37 1.379% * 0.0134% (0.08 1.00 0.02 0.02) = 0.000% HN LYS+ 69 - HN PHE 16 23.05 +/- 1.34 0.150% * 0.0491% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 7.7, residual support = 140.1: O HA PHE 16 - HN PHE 16 2.91 +/- 0.03 100.000% *100.0000% (0.41 10.0 7.70 140.13) = 100.000% kept Distance limit 4.12 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 = 5.54, residual support = 51.5: QB ASP- 15 - HN PHE 16 3.19 +/- 0.41 95.617% * 99.2079% (0.48 5.54 51.51) = 99.992% kept HB3 ASP- 90 - HN PHE 16 15.54 +/- 3.27 1.457% * 0.3278% (0.44 0.02 0.02) = 0.005% HB3 ASP- 54 - HN PHE 16 21.45 +/- 2.32 0.438% * 0.3583% (0.48 0.02 0.02) = 0.002% HB3 ASP- 83 - HN PHE 16 12.44 +/- 1.44 2.137% * 0.0564% (0.08 0.02 0.02) = 0.001% HB3 ASP- 63 - HN PHE 16 22.55 +/- 1.50 0.351% * 0.0495% (0.07 0.02 0.02) = 0.000% Distance limit 4.27 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 = 6.47, residual support = 140.1: O HB2 PHE 16 - HN PHE 16 3.58 +/- 0.32 99.070% * 99.9853% (0.45 10.0 6.47 140.13) = 100.000% kept HA VAL 73 - HN PHE 16 17.57 +/- 1.67 0.930% * 0.0147% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.439, support = 5.12, residual support = 17.1: QG2 THR 14 - HN PHE 16 3.04 +/- 1.20 66.013% * 69.6607% (0.44 5.47 18.99) = 88.755% kept QG2 THR 10 - HN PHE 16 6.95 +/- 1.65 19.864% * 29.1825% (0.42 2.41 1.83) = 11.189% kept HG3 ARG+ 78 - HN PHE 16 10.06 +/- 1.86 7.439% * 0.2742% (0.48 0.02 0.02) = 0.039% HB3 LYS+ 20 - HN PHE 16 12.06 +/- 1.39 2.431% * 0.2063% (0.36 0.02 0.02) = 0.010% HG3 LYS+ 20 - HN PHE 16 11.27 +/- 1.87 3.034% * 0.0498% (0.09 0.02 0.02) = 0.003% HB3 LEU 68 - HN PHE 16 20.37 +/- 1.06 0.443% * 0.2742% (0.48 0.02 0.02) = 0.002% QG2 THR 2 - HN PHE 16 23.39 +/- 1.22 0.277% * 0.2464% (0.43 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN PHE 16 21.49 +/- 1.39 0.381% * 0.0562% (0.10 0.02 0.02) = 0.000% QG2 THR 111 - HN PHE 16 36.85 +/- 8.91 0.118% * 0.0498% (0.09 0.02 0.02) = 0.000% Distance limit 4.72 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 = 0.318, support = 8.77, residual support = 140.1: QD PHE 16 - HN PHE 16 2.69 +/- 0.48 88.814% * 99.1026% (0.32 8.77 140.13) = 99.959% kept HE1 HIS 80 - HN PHE 16 9.69 +/- 2.36 7.487% * 0.3304% (0.47 0.02 0.02) = 0.028% QE PHE 91 - HN PHE 16 13.39 +/- 4.13 3.483% * 0.3133% (0.44 0.02 0.02) = 0.012% HN ASP- 63 - HN PHE 16 20.96 +/- 1.35 0.217% * 0.2537% (0.36 0.02 0.02) = 0.001% Distance limit 4.57 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 = 3.42, residual support = 19.0: HB THR 14 - HN PHE 16 3.45 +/- 0.47 89.945% * 96.6553% (0.47 3.42 18.99) = 99.942% kept HA GLU- 89 - HN PHE 16 12.53 +/- 3.61 4.565% * 0.5849% (0.48 0.02 0.02) = 0.031% HA LEU 37 - HN PHE 16 15.60 +/- 2.39 1.458% * 0.5849% (0.48 0.02 0.02) = 0.010% HA VAL 84 - HN PHE 16 14.95 +/- 1.81 1.354% * 0.4778% (0.39 0.02 0.02) = 0.007% HA GLU- 98 - HN PHE 16 21.41 +/- 5.89 0.796% * 0.5176% (0.43 0.02 0.02) = 0.005% HA THR 85 - HN PHE 16 17.79 +/- 1.52 0.770% * 0.3139% (0.26 0.02 0.02) = 0.003% HA1 GLY 76 - HN PHE 16 17.28 +/- 1.65 0.856% * 0.1659% (0.14 0.02 0.02) = 0.002% HA THR 2 - HN PHE 16 27.36 +/- 1.35 0.208% * 0.1488% (0.12 0.02 0.02) = 0.000% HA LYS+ 118 - HN PHE 16 62.51 +/-13.71 0.049% * 0.5508% (0.45 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.01 A, kept. Peak 727 (4.49, 7.63, 118.84 ppm): 8 chemical-shift based assignments, quality = 0.437, support = 3.34, residual support = 18.2: HA THR 14 - HN PHE 16 3.96 +/- 0.35 66.642% * 77.8342% (0.44 3.46 18.99) = 95.863% kept HA ALA 13 - HN PHE 16 7.89 +/- 0.38 8.748% * 15.8276% (0.39 0.79 0.02) = 2.559% kept HB THR 11 - HN PHE 16 7.10 +/- 1.23 18.591% * 4.4685% (0.22 0.40 0.02) = 1.535% kept HA ASP- 90 - HN PHE 16 15.22 +/- 3.38 2.073% * 0.4973% (0.49 0.02 0.02) = 0.019% HA ASP- 93 - HN PHE 16 18.27 +/- 4.14 1.646% * 0.3043% (0.30 0.02 0.02) = 0.009% HA MET 96 - HN PHE 16 22.27 +/- 5.21 0.878% * 0.3644% (0.36 0.02 0.02) = 0.006% HA THR 62 - HN PHE 16 20.57 +/- 2.56 0.605% * 0.4973% (0.49 0.02 0.02) = 0.006% HA ASP- 44 - HN PHE 16 17.55 +/- 1.11 0.818% * 0.2063% (0.20 0.02 0.02) = 0.003% Distance limit 4.54 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 = 0.234, support = 0.345, residual support = 1.71: HA THR 10 - HN PHE 16 7.01 +/- 2.23 62.204% * 75.1502% (0.22 0.37 1.83) = 93.835% kept HA ASP- 83 - HN PHE 16 12.51 +/- 1.13 16.228% * 8.8436% (0.48 0.02 0.02) = 2.881% kept HA ILE 79 - HN PHE 16 11.95 +/- 1.33 17.553% * 7.3377% (0.39 0.02 0.02) = 2.585% kept HA ASP- 54 - HN PHE 16 20.50 +/- 2.66 4.015% * 8.6685% (0.47 0.02 0.02) = 0.699% kept Distance limit 5.50 A violated in 9 structures by 1.68 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 731 (1.85, 8.62, 118.62 ppm): 11 chemical-shift based assignments, quality = 0.879, support = 4.32, residual support = 45.1: O HB VAL 82 - HN VAL 82 3.05 +/- 0.47 62.365% * 99.4600% (0.88 10.0 4.32 45.08) = 99.967% kept QB LYS+ 32 - HN VAL 82 7.52 +/- 2.69 7.935% * 0.0995% (0.88 1.0 0.02 0.02) = 0.013% QB GLU- 60 - HN VAL 82 6.44 +/- 1.63 11.148% * 0.0450% (0.40 1.0 0.02 0.02) = 0.008% HG2 LYS+ 32 - HN VAL 82 9.87 +/- 2.34 3.401% * 0.0568% (0.50 1.0 0.02 0.02) = 0.003% HB2 LEU 50 - HN VAL 82 10.49 +/- 0.95 1.811% * 0.0689% (0.61 1.0 0.02 0.02) = 0.002% HG3 PRO 17 - HN VAL 82 12.93 +/- 2.42 1.264% * 0.0984% (0.87 1.0 0.02 0.02) = 0.002% HG LEU 35 - HN VAL 82 9.40 +/- 2.86 5.049% * 0.0199% (0.18 1.0 0.02 0.02) = 0.002% HB2 LEU 35 - HN VAL 82 9.15 +/- 2.30 4.413% * 0.0199% (0.18 1.0 0.02 0.02) = 0.001% HB2 LYS+ 58 - HN VAL 82 13.65 +/- 1.28 0.801% * 0.0729% (0.64 1.0 0.02 0.02) = 0.001% QB GLU- 98 - HN VAL 82 14.47 +/- 3.59 1.520% * 0.0176% (0.16 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 82 19.31 +/- 1.23 0.293% * 0.0413% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 732 (0.69, 8.62, 118.62 ppm): 7 chemical-shift based assignments, quality = 0.598, support = 4.06, residual support = 39.1: QG1 VAL 82 - HN VAL 82 2.60 +/- 0.58 53.501% * 75.7458% (0.68 4.20 45.08) = 80.998% kept QG2 THR 10 - HN VAL 82 3.14 +/- 0.85 40.296% * 23.5728% (0.25 3.48 13.65) = 18.986% kept QD1 LEU 57 - HN VAL 82 8.04 +/- 0.87 1.862% * 0.1458% (0.27 0.02 0.02) = 0.005% QD1 ILE 79 - HN VAL 82 7.84 +/- 0.79 1.853% * 0.1458% (0.27 0.02 0.15) = 0.005% QD1 LEU 31 - HN VAL 82 8.55 +/- 1.06 1.681% * 0.0827% (0.16 0.02 0.02) = 0.003% QG2 VAL 73 - HN VAL 82 11.29 +/- 0.95 0.636% * 0.1612% (0.30 0.02 0.02) = 0.002% QG2 VAL 4 - HN VAL 82 17.50 +/- 1.06 0.170% * 0.1458% (0.27 0.02 0.02) = 0.000% Distance limit 3.32 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 = 3.62, residual support = 19.8: O HA ALA 81 - HN VAL 82 2.24 +/- 0.07 98.383% * 99.8462% (0.88 10.0 3.62 19.79) = 99.999% kept HA LEU 50 - HN VAL 82 9.73 +/- 0.59 1.247% * 0.0732% (0.64 1.0 0.02 0.02) = 0.001% HA TYR 22 - HN VAL 82 14.93 +/- 1.31 0.370% * 0.0807% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 2.94 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 = 0.864, support = 3.15, residual support = 16.1: QG2 THR 10 - HN VAL 82 3.14 +/- 0.85 51.584% * 52.8845% (0.86 3.48 13.65) = 60.329% kept QB ALA 81 - HN VAL 82 3.43 +/- 0.27 42.695% * 41.8387% (0.88 2.67 19.79) = 39.503% kept HB3 LEU 50 - HN VAL 82 10.87 +/- 0.62 1.417% * 5.0103% (0.50 0.56 0.02) = 0.157% kept HG3 LYS+ 32 - HN VAL 82 9.12 +/- 2.95 2.943% * 0.0878% (0.25 0.02 0.02) = 0.006% QD2 LEU 71 - HN VAL 82 11.49 +/- 1.58 1.362% * 0.1787% (0.50 0.02 0.02) = 0.005% Distance limit 3.69 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 = 8.9, residual support = 36.7: T HN ARG+ 47 - HN VAL 82 2.17 +/- 0.62 100.000% *100.0000% (0.87 10.00 8.90 36.70) = 100.000% kept Distance limit 3.98 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 = 3.63, residual support = 45.1: O HA VAL 82 - HN VAL 82 2.92 +/- 0.02 96.875% * 99.6498% (0.89 10.0 3.63 45.08) = 99.998% kept HB2 SER 27 - HN VAL 82 15.59 +/- 1.02 0.675% * 0.0725% (0.64 1.0 0.02 0.02) = 0.001% HA ASP- 55 - HN VAL 82 16.03 +/- 1.65 0.663% * 0.0725% (0.64 1.0 0.02 0.02) = 0.000% HA SER 95 - HN VAL 82 16.66 +/- 2.31 0.635% * 0.0686% (0.61 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN VAL 82 17.52 +/- 0.58 0.455% * 0.0486% (0.43 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN VAL 82 36.28 +/- 9.83 0.166% * 0.0448% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HN VAL 82 17.71 +/- 1.07 0.458% * 0.0154% (0.14 1.0 0.02 0.02) = 0.000% HA THR 111 - HN VAL 82 42.02 +/- 9.69 0.073% * 0.0278% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.627, support = 2.9, residual support = 11.5: QG2 THR 10 - HN VAL 82 3.14 +/- 0.85 40.875% * 34.5491% (0.66 3.48 13.65) = 70.661% kept QG2 VAL 84 - HN VAL 82 4.35 +/- 0.93 24.350% * 11.5340% (0.43 1.78 9.66) = 14.053% kept QG1 VAL 84 - HN VAL 82 6.12 +/- 0.86 11.616% * 9.2874% (0.71 0.87 9.66) = 5.398% kept QG2 ILE 9 - HN VAL 82 7.32 +/- 1.50 5.149% * 18.6356% (0.68 1.83 0.02) = 4.801% kept QG2 ILE 79 - HN VAL 82 6.17 +/- 0.45 5.943% * 9.7119% (0.40 1.63 0.15) = 2.888% kept QD1 ILE 9 - HN VAL 82 8.11 +/- 2.03 4.948% * 4.1122% (0.77 0.36 0.02) = 1.018% kept QG2 VAL 39 - HN VAL 82 9.01 +/- 2.45 2.681% * 6.5939% (0.64 0.68 0.02) = 0.885% kept QD1 LEU 50 - HN VAL 82 11.06 +/- 0.72 1.111% * 4.7488% (0.74 0.43 0.02) = 0.264% kept QD1 LEU 68 - HN VAL 82 11.97 +/- 1.15 0.847% * 0.2655% (0.89 0.02 0.02) = 0.011% QD2 LEU 37 - HN VAL 82 12.50 +/- 1.37 0.747% * 0.2655% (0.89 0.02 0.02) = 0.010% QD1 LEU 7 - HN VAL 82 10.56 +/- 0.56 1.189% * 0.1614% (0.54 0.02 0.02) = 0.010% HG LEU 71 - HN VAL 82 14.38 +/- 1.65 0.495% * 0.0821% (0.27 0.02 0.02) = 0.002% QG1 VAL 114 - HN VAL 82 41.30 +/- 9.54 0.048% * 0.0527% (0.18 0.02 0.02) = 0.000% Distance limit 4.70 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 = 0.877, support = 2.55, residual support = 14.0: HG3 MET 46 - HN VAL 82 4.75 +/- 0.93 42.609% * 64.2830% (0.89 2.71 15.43) = 90.444% kept HB ILE 9 - HN VAL 82 8.72 +/- 1.53 8.985% * 27.4812% (0.84 1.22 0.02) = 8.153% kept HB ILE 79 - HN VAL 82 9.21 +/- 0.60 5.324% * 5.1623% (0.54 0.36 0.15) = 0.908% kept HG3 GLU- 60 - HN VAL 82 7.56 +/- 2.20 22.261% * 0.4393% (0.82 0.02 0.02) = 0.323% kept QB MET 18 - HN VAL 82 10.12 +/- 1.90 6.714% * 0.2134% (0.40 0.02 0.02) = 0.047% HB3 LYS+ 34 - HN VAL 82 12.90 +/- 1.29 2.022% * 0.4749% (0.89 0.02 0.02) = 0.032% QG MET 102 - HN VAL 82 19.34 +/- 5.74 2.021% * 0.4128% (0.77 0.02 0.02) = 0.028% HB3 MET 26 - HN VAL 82 15.07 +/- 1.57 1.537% * 0.2887% (0.54 0.02 0.02) = 0.015% QB LYS+ 99 - HN VAL 82 15.79 +/- 3.82 1.533% * 0.2887% (0.54 0.02 0.02) = 0.015% HB2 GLU- 19 - HN VAL 82 16.08 +/- 1.61 1.246% * 0.3456% (0.64 0.02 0.02) = 0.014% HG2 PRO 17 - HN VAL 82 13.43 +/- 2.23 2.471% * 0.0942% (0.18 0.02 0.02) = 0.008% QG MET 96 - HN VAL 82 15.99 +/- 3.29 1.944% * 0.1187% (0.22 0.02 0.02) = 0.008% HB VAL 97 - HN VAL 82 16.60 +/- 3.19 1.229% * 0.1469% (0.27 0.02 0.02) = 0.006% HB VAL 114 - HN VAL 82 49.75 +/-11.42 0.104% * 0.2504% (0.47 0.02 0.02) = 0.001% Distance limit 4.72 A violated in 0 structures by 0.03 A, kept. Peak 742 (5.10, 8.62, 118.62 ppm): 2 chemical-shift based assignments, quality = 0.593, support = 2.92, residual support = 14.6: HA MET 46 - HN VAL 82 3.70 +/- 0.52 72.221% * 85.6759% (0.61 3.04 15.43) = 93.958% kept HA THR 11 - HN VAL 82 5.64 +/- 1.02 27.779% * 14.3241% (0.33 0.93 1.22) = 6.042% kept Distance limit 4.46 A violated in 0 structures by 0.02 A, kept. Peak 743 (1.58, 8.62, 118.62 ppm): 10 chemical-shift based assignments, quality = 0.845, support = 3.16, residual support = 33.3: HG2 ARG+ 47 - HN VAL 82 3.27 +/- 1.37 65.014% * 67.6840% (0.89 3.30 36.70) = 87.178% kept HB3 GLN 49 - HN VAL 82 5.91 +/- 0.93 21.435% * 30.0020% (0.57 2.25 9.85) = 12.741% kept HB2 LEU 57 - HN VAL 82 10.79 +/- 1.49 3.601% * 0.4032% (0.87 0.02 0.02) = 0.029% HG3 LYS+ 34 - HN VAL 82 13.43 +/- 2.07 2.095% * 0.3689% (0.80 0.02 0.02) = 0.015% QD LYS+ 58 - HN VAL 82 13.57 +/- 0.87 1.828% * 0.4077% (0.88 0.02 0.02) = 0.015% QD LYS+ 66 - HN VAL 82 14.73 +/- 1.97 1.533% * 0.2495% (0.54 0.02 0.02) = 0.008% HB3 LYS+ 58 - HN VAL 82 12.79 +/- 0.98 2.034% * 0.1794% (0.39 0.02 0.02) = 0.007% HB3 LEU 37 - HN VAL 82 14.55 +/- 1.65 1.713% * 0.1403% (0.30 0.02 0.02) = 0.005% QD LYS+ 69 - HN VAL 82 18.19 +/- 1.40 0.699% * 0.1544% (0.33 0.02 0.02) = 0.002% QB ARG+ 115 - HN VAL 82 47.07 +/-10.40 0.048% * 0.4105% (0.89 0.02 0.02) = 0.000% Distance limit 5.01 A violated in 0 structures by 0.04 A, kept. Peak 744 (1.32, 8.62, 118.62 ppm): 11 chemical-shift based assignments, quality = 0.292, support = 3.54, residual support = 13.9: QG2 THR 10 - HN VAL 82 3.14 +/- 0.85 63.581% * 50.1558% (0.30 3.48 13.65) = 80.514% kept HG12 ILE 48 - HN VAL 82 6.97 +/- 1.28 16.860% * 45.2005% (0.25 3.85 15.37) = 19.241% kept HB3 LEU 35 - HN VAL 82 9.10 +/- 2.49 6.885% * 0.6131% (0.64 0.02 0.02) = 0.107% kept HG2 LYS+ 20 - HN VAL 82 11.25 +/- 2.19 2.309% * 0.8424% (0.89 0.02 0.02) = 0.049% HG3 LYS+ 58 - HN VAL 82 14.05 +/- 0.91 1.038% * 0.8276% (0.87 0.02 0.02) = 0.022% QG LYS+ 92 - HN VAL 82 12.02 +/- 2.19 3.891% * 0.2105% (0.22 0.02 0.02) = 0.021% HB2 LYS+ 20 - HN VAL 82 11.67 +/- 1.80 2.173% * 0.2880% (0.30 0.02 0.02) = 0.016% HB3 LYS+ 58 - HN VAL 82 12.79 +/- 0.98 1.244% * 0.4148% (0.44 0.02 0.02) = 0.013% HB3 LEU 28 - HN VAL 82 11.95 +/- 1.61 1.480% * 0.2880% (0.30 0.02 0.02) = 0.011% HB3 LYS+ 21 - HN VAL 82 17.41 +/- 1.64 0.518% * 0.5462% (0.57 0.02 0.02) = 0.007% QG LYS+ 120 - HN VAL 82 60.57 +/-12.52 0.020% * 0.6131% (0.64 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 745 (8.75, 8.62, 118.62 ppm): 2 chemical-shift based assignments, quality = 0.49, support = 0.02, residual support = 0.02: HN LYS+ 32 - HN VAL 82 10.41 +/- 1.66 63.912% * 59.6015% (0.54 0.02 0.02) = 72.321% kept HN LYS+ 20 - HN VAL 82 13.02 +/- 1.48 36.088% * 40.3985% (0.36 0.02 0.02) = 27.679% kept Distance limit 4.53 A violated in 20 structures by 5.16 A, eliminated. Peak unassigned. Peak 746 (2.41, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.456, support = 3.68, residual support = 29.1: O HB3 ASP- 55 - HN ASP- 55 3.36 +/- 0.17 99.521% * 99.8622% (0.46 10.0 3.68 29.15) = 99.999% kept HG3 MET 26 - HN ASP- 55 21.00 +/- 2.63 0.479% * 0.1378% (0.63 1.0 0.02 0.02) = 0.001% Distance limit 3.99 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 = 4.22, residual support = 29.1: O HA ASP- 55 - HN ASP- 55 2.30 +/- 0.17 96.956% * 99.3128% (0.66 10.0 4.22 29.15) = 99.997% kept HA SER 95 - HN ASP- 55 25.03 +/- 6.55 0.809% * 0.1041% (0.69 1.0 0.02 0.02) = 0.001% HA ASP- 75 - HN ASP- 55 12.90 +/- 1.50 0.667% * 0.1229% (0.82 1.0 0.02 0.02) = 0.001% HA LYS+ 69 - HN ASP- 55 14.24 +/- 2.45 0.558% * 0.1200% (0.80 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN ASP- 55 20.05 +/- 3.96 0.228% * 0.1127% (0.75 1.0 0.02 0.02) = 0.000% HA ASN 29 - HN ASP- 55 21.62 +/- 1.75 0.135% * 0.1041% (0.69 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 55 18.30 +/- 1.49 0.226% * 0.0443% (0.30 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 55 21.92 +/- 3.50 0.180% * 0.0534% (0.36 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 55 18.58 +/- 2.92 0.240% * 0.0257% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.03 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 = 8.13, residual support = 29.9: T HN ASP- 54 - HN ASP- 55 1.94 +/- 0.25 98.401% * 98.7841% (0.87 10.00 8.13 29.86) = 99.997% kept T HN LEU 71 - HN ASP- 55 14.65 +/- 3.01 0.327% * 0.6390% (0.56 10.00 0.02 0.02) = 0.002% T HN PHE 91 - HN ASP- 55 21.85 +/- 3.39 0.097% * 0.3707% (0.33 10.00 0.02 0.02) = 0.000% HN VAL 114 - HN ASP- 55 55.20 +/-18.18 0.626% * 0.0195% (0.17 1.00 0.02 0.02) = 0.000% HN THR 106 - HN ASP- 55 36.53 +/-12.80 0.273% * 0.0406% (0.36 1.00 0.02 0.02) = 0.000% HN ASP- 30 - HN ASP- 55 21.65 +/- 1.65 0.083% * 0.0825% (0.72 1.00 0.02 0.02) = 0.000% HN LEU 35 - HN ASP- 55 21.19 +/- 1.46 0.090% * 0.0305% (0.27 1.00 0.02 0.02) = 0.000% HN THR 2 - HN ASP- 55 24.38 +/- 1.90 0.058% * 0.0195% (0.17 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 55 68.44 +/-19.10 0.044% * 0.0134% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 3.92, residual support = 29.9: O HA ASP- 54 - HN ASP- 55 3.14 +/- 0.15 95.595% * 99.4091% (0.39 10.0 3.92 29.86) = 99.993% kept HA ILE 79 - HN ASP- 55 10.49 +/- 0.82 2.730% * 0.1434% (0.56 1.0 0.02 0.02) = 0.004% HA THR 10 - HN ASP- 55 15.62 +/- 1.42 0.859% * 0.2097% (0.82 1.0 0.02 0.02) = 0.002% HA ASN 12 - HN ASP- 55 19.33 +/- 2.43 0.513% * 0.1989% (0.78 1.0 0.02 0.02) = 0.001% HA ASP- 83 - HN ASP- 55 21.75 +/- 1.18 0.304% * 0.0388% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.21 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 = 3.08, residual support = 17.3: HA2 GLY 53 - HN ASP- 55 4.66 +/- 0.22 97.778% * 99.6936% (0.78 3.08 17.32) = 99.997% kept HA2 GLY 108 - HN ASP- 55 41.87 +/-14.16 1.733% * 0.1264% (0.15 0.02 0.02) = 0.002% HA2 GLY 40 - HN ASP- 55 27.96 +/- 1.60 0.489% * 0.1800% (0.22 0.02 0.02) = 0.001% Distance limit 4.94 A violated in 0 structures by 0.01 A, kept. Peak 752 (4.00, 8.28, 118.51 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 3.08, residual support = 17.3: HA1 GLY 53 - HN ASP- 55 4.23 +/- 0.36 95.889% * 98.9781% (0.87 3.08 17.32) = 99.979% kept HA VAL 114 - HN ASP- 55 56.26 +/-17.88 2.640% * 0.3906% (0.53 0.02 0.02) = 0.011% HA VAL 97 - HN ASP- 55 25.97 +/- 6.38 1.471% * 0.6313% (0.85 0.02 0.02) = 0.010% Distance limit 4.68 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 = 0.455, support = 3.85, residual support = 27.2: O HB2 ASP- 55 - HN ASP- 55 3.79 +/- 0.10 58.302% * 77.7991% (0.42 10.0 3.93 29.15) = 89.027% kept HB2 PHE 51 - HN ASP- 55 5.45 +/- 1.13 26.097% * 21.3498% (0.72 1.0 3.20 11.07) = 10.936% kept HE3 LYS+ 58 - HN ASP- 55 8.50 +/- 1.92 9.626% * 0.1567% (0.85 1.0 0.02 0.02) = 0.030% HD3 ARG+ 74 - HN ASP- 55 11.77 +/- 1.75 2.538% * 0.0316% (0.17 1.0 0.02 0.02) = 0.002% HB2 ASP- 70 - HN ASP- 55 17.30 +/- 2.96 0.856% * 0.0657% (0.36 1.0 0.02 0.02) = 0.001% HB3 TYR 107 - HN ASP- 55 39.45 +/-13.73 0.422% * 0.1280% (0.69 1.0 0.02 0.02) = 0.001% HB3 PHE 16 - HN ASP- 55 18.39 +/- 2.89 0.568% * 0.0841% (0.46 1.0 0.02 0.02) = 0.001% HG2 MET 26 - HN ASP- 55 20.38 +/- 2.57 0.473% * 0.0969% (0.53 1.0 0.02 0.02) = 0.001% HB2 ASP- 63 - HN ASP- 55 18.38 +/- 2.09 0.593% * 0.0657% (0.36 1.0 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN ASP- 55 24.86 +/- 1.61 0.214% * 0.1567% (0.85 1.0 0.02 0.02) = 0.001% HB2 ASP- 30 - HN ASP- 55 22.21 +/- 1.83 0.310% * 0.0657% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 4.17 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 = 4.55, residual support = 17.3: T HN GLY 53 - HN ASP- 55 3.80 +/- 0.40 98.271% * 99.9772% (0.75 10.00 4.55 17.32) = 100.000% kept HN VAL 97 - HN ASP- 55 25.52 +/- 6.19 1.729% * 0.0228% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 5.13 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 = 0.919, support = 6.02, residual support = 56.2: O HB3 LYS+ 69 - HN LYS+ 69 2.87 +/- 0.46 52.176% * 70.6346% (0.93 10.0 6.04 56.59) = 83.850% kept QD LYS+ 69 - HN LYS+ 69 3.71 +/- 0.69 34.094% * 19.8389% (0.86 1.0 6.13 56.59) = 15.389% kept HG2 LYS+ 66 - HN LYS+ 69 7.08 +/- 1.48 4.467% * 5.7484% (0.52 1.0 2.93 4.18) = 0.584% kept HB3 LYS+ 58 - HN LYS+ 69 10.54 +/- 2.68 1.435% * 2.8720% (0.59 1.0 1.28 0.30) = 0.094% QD LYS+ 58 - HN LYS+ 69 9.01 +/- 2.57 4.884% * 0.7172% (0.20 1.0 0.97 0.30) = 0.080% HG LEU 61 - HN LYS+ 69 12.61 +/- 2.43 1.018% * 0.0648% (0.86 1.0 0.02 0.02) = 0.002% HD3 LYS+ 20 - HN LYS+ 69 15.67 +/- 1.67 0.333% * 0.0648% (0.86 1.0 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LYS+ 69 13.01 +/- 1.40 0.593% * 0.0255% (0.34 1.0 0.02 0.02) = 0.000% QD LYS+ 118 - HN LYS+ 69 59.03 +/-17.25 0.704% * 0.0208% (0.27 1.0 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN LYS+ 69 16.25 +/- 1.60 0.295% * 0.0131% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.278, support = 6.1, residual support = 55.9: O HB2 LYS+ 69 - HN LYS+ 69 2.47 +/- 0.34 88.660% * 73.6391% (0.27 10.0 6.14 56.59) = 98.653% kept HB2 LYS+ 66 - HN LYS+ 69 7.65 +/- 0.23 3.522% * 24.8396% (0.56 1.0 3.31 4.18) = 1.322% kept HG3 GLU- 3 - HN LYS+ 69 7.82 +/- 0.82 4.725% * 0.2596% (0.97 1.0 0.02 0.02) = 0.019% HB3 LYS+ 33 - HN LYS+ 69 14.17 +/- 0.76 0.554% * 0.2121% (0.79 1.0 0.02 0.02) = 0.002% QB GLU- 60 - HN LYS+ 69 11.96 +/- 1.27 1.083% * 0.0660% (0.25 1.0 0.02 0.02) = 0.001% HB VAL 39 - HN LYS+ 69 20.21 +/- 1.65 0.222% * 0.1923% (0.72 1.0 0.02 0.02) = 0.001% QB GLU- 101 - HN LYS+ 69 24.88 +/- 5.84 0.169% * 0.2445% (0.91 1.0 0.02 0.02) = 0.001% QB GLU- 89 - HN LYS+ 69 21.06 +/- 1.64 0.167% * 0.2121% (0.79 1.0 0.02 0.02) = 0.001% QB GLU- 94 - HN LYS+ 69 20.34 +/- 4.95 0.286% * 0.1187% (0.44 1.0 0.02 0.02) = 0.001% QB GLU- 98 - HN LYS+ 69 21.37 +/- 4.27 0.203% * 0.1499% (0.56 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 69 17.10 +/- 2.53 0.409% * 0.0660% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.01 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 = 0.903, support = 5.83, residual support = 53.4: O HA LYS+ 69 - HN LYS+ 69 2.85 +/- 0.05 44.211% * 77.8207% (0.95 10.0 6.03 56.59) = 87.556% kept HB2 SER 67 - HN LYS+ 69 2.83 +/- 0.34 45.670% * 9.9391% (0.52 1.0 4.69 33.02) = 11.552% kept HA LYS+ 66 - HN LYS+ 69 6.90 +/- 0.43 3.151% * 8.0289% (0.98 1.0 2.01 4.18) = 0.644% kept HA ALA 65 - HN LYS+ 69 9.31 +/- 1.24 2.402% * 4.0043% (0.79 1.0 1.24 0.02) = 0.245% kept HA ASP- 75 - HN LYS+ 69 9.84 +/- 0.90 1.156% * 0.0489% (0.60 1.0 0.02 0.02) = 0.001% HA ASN 29 - HN LYS+ 69 12.34 +/- 0.81 0.550% * 0.0806% (0.99 1.0 0.02 0.02) = 0.001% HA VAL 4 - HN LYS+ 69 7.59 +/- 0.45 2.389% * 0.0141% (0.17 1.0 0.02 0.02) = 0.001% HA SER 95 - HN LYS+ 69 23.11 +/- 6.77 0.231% * 0.0332% (0.41 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN LYS+ 69 17.02 +/- 2.09 0.239% * 0.0303% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.40 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 = 6.3, residual support = 29.4: QE TYR 5 - HN LYS+ 69 3.84 +/- 0.87 100.000% *100.0000% (0.89 6.30 29.44) = 100.000% kept Distance limit 4.01 A violated in 2 structures by 0.26 A, kept. Peak 760 (1.41, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 3.86, residual support = 3.45: HG3 LYS+ 66 - HN LYS+ 69 6.11 +/- 1.70 39.802% * 61.8052% (0.91 4.52 4.18) = 81.654% kept HB3 LYS+ 58 - HN LYS+ 69 10.54 +/- 2.68 11.378% * 17.9846% (0.94 1.28 0.30) = 6.793% kept HG2 LYS+ 58 - HN LYS+ 69 10.14 +/- 3.03 19.074% * 9.1462% (0.79 0.77 0.30) = 5.791% kept QB ALA 65 - HN LYS+ 69 8.65 +/- 1.27 16.209% * 10.6034% (0.95 0.74 0.02) = 5.705% kept HB2 ARG+ 74 - HN LYS+ 69 9.41 +/- 0.64 8.689% * 0.1559% (0.52 0.02 0.02) = 0.045% QB ALA 13 - HN LYS+ 69 19.38 +/- 1.67 0.998% * 0.2035% (0.68 0.02 0.02) = 0.007% QG2 THR 10 - HN LYS+ 69 14.68 +/- 1.45 2.808% * 0.0492% (0.16 0.02 0.02) = 0.005% QG LYS+ 119 - HN LYS+ 69 61.53 +/-15.99 1.041% * 0.0519% (0.17 0.02 0.02) = 0.002% Distance limit 4.12 A violated in 3 structures by 1.02 A, kept. Peak 761 (3.59, 8.45, 118.33 ppm): 4 chemical-shift based assignments, quality = 0.914, support = 7.33, residual support = 43.3: HA ALA 24 - HN LYS+ 69 3.32 +/- 0.49 68.098% * 85.5994% (0.95 7.63 45.41) = 93.146% kept HA2 GLY 25 - HN LYS+ 69 4.89 +/- 0.85 30.465% * 14.0729% (0.37 3.23 14.26) = 6.851% kept HA LYS+ 32 - HN LYS+ 69 13.00 +/- 1.39 1.195% * 0.1131% (0.48 0.02 0.02) = 0.002% HD3 PRO 17 - HN LYS+ 69 22.12 +/- 1.43 0.242% * 0.2145% (0.91 0.02 0.02) = 0.001% Distance limit 4.17 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 = 0.953, support = 7.22, residual support = 48.8: HB3 LEU 68 - HN LYS+ 69 3.33 +/- 0.27 84.489% * 98.6251% (0.95 7.22 48.85) = 99.973% kept QG2 THR 2 - HN LYS+ 69 10.36 +/- 1.08 3.834% * 0.2456% (0.86 0.02 0.02) = 0.011% HG2 ARG+ 74 - HN LYS+ 69 8.58 +/- 1.44 6.605% * 0.0560% (0.20 0.02 0.02) = 0.004% QG2 THR 10 - HN LYS+ 69 14.68 +/- 1.45 1.128% * 0.2416% (0.84 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN LYS+ 69 14.18 +/- 0.94 1.176% * 0.2056% (0.72 0.02 0.02) = 0.003% HG3 ARG+ 78 - HN LYS+ 69 15.52 +/- 0.65 0.882% * 0.2732% (0.95 0.02 0.02) = 0.003% QG2 THR 14 - HN LYS+ 69 18.83 +/- 1.64 0.503% * 0.2539% (0.89 0.02 0.02) = 0.002% HG3 LYS+ 20 - HN LYS+ 69 15.30 +/- 1.62 1.119% * 0.0496% (0.17 0.02 0.02) = 0.001% QG2 THR 111 - HN LYS+ 69 38.35 +/-11.77 0.265% * 0.0496% (0.17 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.987, support = 7.37, residual support = 45.2: QB ALA 24 - HN LYS+ 69 3.35 +/- 0.54 84.880% * 93.5646% (0.99 7.40 45.41) = 99.508% kept QG1 VAL 4 - HN LYS+ 69 8.38 +/- 0.52 6.179% * 6.2745% (0.86 0.57 0.02) = 0.486% kept QD1 LEU 35 - HN LYS+ 69 10.90 +/- 1.52 3.497% * 0.0780% (0.30 0.02 0.02) = 0.003% QD1 ILE 48 - HN LYS+ 69 10.60 +/- 1.27 4.007% * 0.0390% (0.15 0.02 0.02) = 0.002% QG2 THR 10 - HN LYS+ 69 14.68 +/- 1.45 1.436% * 0.0439% (0.17 0.02 0.02) = 0.001% Distance limit 3.84 A violated in 0 structures by 0.07 A, kept. Peak 765 (0.86, 8.45, 118.33 ppm): 13 chemical-shift based assignments, quality = 0.869, support = 7.8, residual support = 45.0: QD1 LEU 68 - HN LYS+ 69 4.66 +/- 0.76 35.803% * 85.3288% (0.93 8.19 48.85) = 90.050% kept HG LEU 71 - HN LYS+ 69 5.42 +/- 0.73 28.114% * 10.5892% (0.20 4.86 11.23) = 8.775% kept QD1 LEU 50 - HN LYS+ 69 7.28 +/- 1.46 13.288% * 2.7582% (0.93 0.26 0.02) = 1.080% kept QD1 LEU 7 - HN LYS+ 69 7.35 +/- 0.47 9.893% * 0.1684% (0.76 0.02 0.02) = 0.049% QD1 ILE 9 - HN LYS+ 69 13.31 +/- 1.56 1.894% * 0.1600% (0.72 0.02 0.02) = 0.009% QG2 ILE 79 - HN LYS+ 69 9.73 +/- 0.72 4.238% * 0.0680% (0.30 0.02 0.02) = 0.008% QG2 THR 10 - HN LYS+ 69 14.68 +/- 1.45 1.384% * 0.1670% (0.75 0.02 0.02) = 0.007% QG2 ILE 9 - HN LYS+ 69 13.70 +/- 1.69 1.654% * 0.1337% (0.60 0.02 0.02) = 0.007% QD2 LEU 37 - HN LYS+ 69 16.96 +/- 1.38 0.828% * 0.2160% (0.97 0.02 0.02) = 0.005% QG1 VAL 84 - HN LYS+ 69 16.69 +/- 1.20 0.831% * 0.1426% (0.64 0.02 0.02) = 0.003% QG2 VAL 39 - HN LYS+ 69 18.13 +/- 1.61 0.711% * 0.1248% (0.56 0.02 0.02) = 0.003% QG2 VAL 84 - HN LYS+ 69 15.45 +/- 0.98 1.065% * 0.0752% (0.34 0.02 0.02) = 0.002% QG1 VAL 114 - HN LYS+ 69 44.86 +/-13.05 0.297% * 0.0680% (0.30 0.02 0.02) = 0.001% Distance limit 4.28 A violated in 0 structures by 0.09 A, kept. Peak 766 (2.19, 8.45, 118.33 ppm): 13 chemical-shift based assignments, quality = 0.91, support = 7.81, residual support = 47.1: HB2 LEU 68 - HN LYS+ 69 3.68 +/- 0.43 49.351% * 36.9935% (0.89 7.46 48.85) = 60.425% kept HG LEU 68 - HN LYS+ 69 5.08 +/- 0.50 22.747% * 47.8415% (0.95 8.97 48.85) = 36.018% kept HB2 MET 26 - HN LYS+ 69 6.61 +/- 0.47 8.756% * 10.6486% (0.95 2.00 0.16) = 3.086% kept HG2 PRO 23 - HN LYS+ 69 9.14 +/- 0.33 3.309% * 3.8775% (0.30 2.27 0.02) = 0.425% kept HG2 GLU- 3 - HN LYS+ 69 6.56 +/- 0.97 10.454% * 0.1096% (0.98 0.02 0.02) = 0.038% HG3 GLU- 19 - HN LYS+ 69 17.86 +/- 1.57 0.463% * 0.0992% (0.89 0.02 0.02) = 0.002% QG GLU- 98 - HN LYS+ 69 21.71 +/- 4.62 0.506% * 0.0803% (0.72 0.02 0.02) = 0.001% HB ILE 48 - HN LYS+ 69 11.29 +/- 1.50 2.053% * 0.0194% (0.17 0.02 0.02) = 0.001% HG3 GLU- 36 - HN LYS+ 69 18.49 +/- 1.76 0.461% * 0.0803% (0.72 0.02 0.02) = 0.001% QG GLU- 89 - HN LYS+ 69 20.65 +/- 1.47 0.315% * 0.1067% (0.95 0.02 0.02) = 0.001% QG GLU- 101 - HN LYS+ 69 25.22 +/- 5.57 0.228% * 0.0886% (0.79 0.02 0.02) = 0.001% HB2 GLU- 36 - HN LYS+ 69 17.66 +/- 1.08 0.488% * 0.0377% (0.34 0.02 0.02) = 0.001% HG2 GLN 49 - HN LYS+ 69 14.53 +/- 1.21 0.870% * 0.0171% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.10 A, kept. Peak 767 (3.88, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.972, support = 7.82, residual support = 45.9: O HA LEU 68 - HN LYS+ 69 3.52 +/- 0.05 54.476% * 77.1041% (0.97 10.0 8.31 48.85) = 81.502% kept HB3 SER 67 - HN LYS+ 69 3.89 +/- 0.57 42.454% * 22.4515% (0.99 1.0 5.71 33.02) = 18.495% kept QB SER 95 - HN LYS+ 69 20.31 +/- 6.44 0.857% * 0.0657% (0.83 1.0 0.02 0.02) = 0.001% HA1 GLY 108 - HN LYS+ 69 39.00 +/-12.46 0.338% * 0.0780% (0.98 1.0 0.02 0.02) = 0.001% HA LYS+ 33 - HN LYS+ 69 15.69 +/- 0.69 0.632% * 0.0414% (0.52 1.0 0.02 0.02) = 0.001% HB3 SER 45 - HN LYS+ 69 21.90 +/- 1.16 0.237% * 0.0771% (0.97 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN LYS+ 69 21.96 +/- 1.46 0.236% * 0.0705% (0.89 1.0 0.02 0.02) = 0.000% HB THR 41 - HN LYS+ 69 22.24 +/- 2.15 0.245% * 0.0657% (0.83 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 69 20.23 +/- 1.07 0.298% * 0.0353% (0.44 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 69 22.17 +/- 1.34 0.227% * 0.0106% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.98 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 = 5.01, residual support = 56.0: HB2 ASP- 70 - HN LYS+ 69 4.50 +/- 0.34 66.160% * 97.1233% (0.68 5.03 56.17) = 99.759% kept HD3 ARG+ 74 - HN LYS+ 69 8.76 +/- 1.82 14.906% * 0.5194% (0.91 0.02 0.02) = 0.120% kept HB2 ASP- 63 - HN LYS+ 69 9.93 +/- 1.26 7.185% * 0.3865% (0.68 0.02 0.02) = 0.043% HB2 ASP- 30 - HN LYS+ 69 9.79 +/- 0.72 7.175% * 0.3865% (0.68 0.02 0.02) = 0.043% HE3 LYS+ 33 - HN LYS+ 69 15.07 +/- 1.31 1.945% * 0.5515% (0.97 0.02 0.02) = 0.017% HB2 ASP- 54 - HN LYS+ 69 18.37 +/- 3.54 1.666% * 0.5577% (0.98 0.02 0.02) = 0.014% HB3 PHE 16 - HN LYS+ 69 24.43 +/- 1.21 0.447% * 0.3186% (0.56 0.02 0.02) = 0.002% HB3 TYR 100 - HN LYS+ 69 27.49 +/- 5.88 0.516% * 0.1564% (0.27 0.02 0.02) = 0.001% Distance limit 5.00 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 = 2.59, residual support = 14.3: HA1 GLY 25 - HN LYS+ 69 3.85 +/- 0.79 97.755% * 97.8724% (0.93 2.59 14.26) = 99.988% kept HB2 SER 45 - HN LYS+ 69 21.67 +/- 0.95 0.717% * 0.5487% (0.68 0.02 0.02) = 0.004% HA THR 106 - HN LYS+ 69 34.52 +/-10.44 0.534% * 0.6396% (0.79 0.02 0.02) = 0.004% HA LYS+ 120 - HN LYS+ 69 70.22 +/-18.54 0.326% * 0.6396% (0.79 0.02 0.02) = 0.002% HB THR 106 - HN LYS+ 69 34.22 +/-10.95 0.667% * 0.2998% (0.37 0.02 0.02) = 0.002% Distance limit 4.90 A violated in 0 structures by 0.02 A, kept. Peak 770 (4.34, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.404, support = 3.56, residual support = 21.3: O HA ALA 65 - HN ALA 65 2.77 +/- 0.19 67.525% * 70.1036% (0.40 10.0 3.54 20.41) = 93.804% kept HA LYS+ 66 - HN ALA 65 4.52 +/- 0.36 17.149% * 14.4046% (0.40 1.0 4.11 34.64) = 4.895% kept HA ASN 29 - HN ALA 65 6.88 +/- 0.56 4.588% * 12.2687% (0.42 1.0 3.35 36.83) = 1.115% kept HA SER 95 - HN ALA 65 19.19 +/- 8.63 5.471% * 1.2094% (0.12 1.0 1.15 0.43) = 0.131% kept HA LYS+ 69 - HN ALA 65 10.78 +/- 1.23 1.371% * 1.8874% (0.38 1.0 0.57 0.02) = 0.051% HB2 SER 67 - HN ALA 65 8.20 +/- 0.65 2.880% * 0.0522% (0.30 1.0 0.02 1.97) = 0.003% HA ASP- 75 - HN ALA 65 17.03 +/- 1.51 0.321% * 0.0340% (0.20 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN ALA 65 14.45 +/- 1.16 0.511% * 0.0211% (0.12 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN ALA 65 20.73 +/- 2.15 0.185% * 0.0189% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.59 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 = 34.6: HN LYS+ 66 - HN ALA 65 2.06 +/- 0.47 99.663% * 99.8530% (0.41 6.78 34.64) = 100.000% kept HD22 ASN 12 - HN ALA 65 18.90 +/- 2.02 0.181% * 0.0694% (0.10 0.02 0.02) = 0.000% QE PHE 16 - HN ALA 65 21.82 +/- 1.76 0.157% * 0.0777% (0.11 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.39, support = 5.65, residual support = 35.4: O HA1 GLY 64 - HN ALA 65 3.42 +/- 0.28 63.996% * 95.6726% (0.39 10.0 5.69 35.71) = 99.089% kept QB SER 95 - HN ALA 65 16.65 +/- 8.15 20.710% * 1.9460% (0.16 1.0 0.97 0.43) = 0.652% kept HB3 SER 67 - HN ALA 65 7.41 +/- 0.76 7.929% * 1.9904% (0.06 1.0 2.76 1.97) = 0.255% kept HA LEU 31 - HN ALA 65 9.85 +/- 0.74 2.943% * 0.0266% (0.11 1.0 0.02 0.02) = 0.001% HA1 GLY 108 - HN ALA 65 36.44 +/-10.61 2.928% * 0.0187% (0.08 1.0 0.02 0.02) = 0.001% QB SER 103 - HN ALA 65 24.21 +/- 5.55 0.405% * 0.1057% (0.43 1.0 0.02 0.02) = 0.001% HD2 PRO 17 - HN ALA 65 24.08 +/- 2.07 0.204% * 0.1067% (0.44 1.0 0.02 0.02) = 0.000% HB THR 41 - HN ALA 65 19.72 +/- 1.60 0.372% * 0.0400% (0.16 1.0 0.02 0.02) = 0.000% QB SER 113 - HN ALA 65 43.25 +/-11.87 0.218% * 0.0604% (0.25 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN ALA 65 21.06 +/- 0.96 0.296% * 0.0329% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.386, support = 4.55, residual support = 20.8: O QB ALA 65 - HN ALA 65 2.62 +/- 0.31 67.875% * 87.1092% (0.39 10.0 4.57 20.41) = 96.289% kept HG3 LYS+ 66 - HN ALA 65 4.76 +/- 1.22 20.345% * 10.1024% (0.23 1.0 3.95 34.64) = 3.347% kept HG LEU 28 - HN ALA 65 5.91 +/- 0.83 8.957% * 2.4780% (0.06 1.0 3.77 4.48) = 0.361% kept HB3 LYS+ 58 - HN ALA 65 13.36 +/- 2.57 0.695% * 0.0885% (0.40 1.0 0.02 0.02) = 0.001% HB2 ARG+ 74 - HN ALA 65 16.39 +/- 1.61 0.350% * 0.0897% (0.40 1.0 0.02 0.02) = 0.001% HG2 LYS+ 58 - HN ALA 65 13.77 +/- 2.63 0.764% * 0.0365% (0.16 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ALA 65 13.68 +/- 1.65 0.707% * 0.0178% (0.08 1.0 0.02 0.02) = 0.000% QB ALA 13 - HN ALA 65 17.76 +/- 1.83 0.286% * 0.0270% (0.12 1.0 0.02 0.02) = 0.000% QG LYS+ 119 - HN ALA 65 59.35 +/-13.62 0.022% * 0.0511% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.01 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 = 4.88, residual support = 35.7: O HA2 GLY 64 - HN ALA 65 2.85 +/- 0.44 100.000% *100.0000% (0.44 10.0 4.88 35.71) = 100.000% kept Distance limit 4.35 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 = 0.335, support = 6.02, residual support = 13.3: HA ASP- 63 - HN ALA 65 4.92 +/- 0.93 46.342% * 83.9605% (0.38 6.49 15.42) = 82.738% kept HA SER 27 - HN ALA 65 4.52 +/- 0.87 52.269% * 15.5237% (0.12 3.74 3.18) = 17.254% kept HA ASP- 52 - HN ALA 65 18.21 +/- 2.15 0.931% * 0.2878% (0.42 0.02 0.02) = 0.006% HA ASN 88 - HN ALA 65 22.16 +/- 2.07 0.458% * 0.2279% (0.33 0.02 0.02) = 0.002% Distance limit 4.39 A violated in 0 structures by 0.02 A, kept. Peak 777 (1.55, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.266, support = 2.94, residual support = 34.5: HG2 LYS+ 66 - HN ALA 65 4.23 +/- 0.86 59.029% * 94.7114% (0.27 2.96 34.64) = 99.475% kept HG LEU 61 - HN ALA 65 8.66 +/- 1.71 12.207% * 0.9739% (0.40 0.02 0.02) = 0.212% kept HB3 LYS+ 69 - HN ALA 65 10.97 +/- 1.53 7.430% * 1.0341% (0.43 0.02 0.02) = 0.137% kept QD LYS+ 69 - HN ALA 65 10.66 +/- 1.48 4.844% * 0.8448% (0.35 0.02 0.02) = 0.073% HB3 LYS+ 58 - HN ALA 65 13.36 +/- 2.57 3.424% * 0.6460% (0.27 0.02 0.02) = 0.039% QD LYS+ 58 - HN ALA 65 12.00 +/- 2.77 8.914% * 0.1628% (0.07 0.02 0.02) = 0.026% HD3 LYS+ 20 - HN ALA 65 17.78 +/- 2.06 1.366% * 0.9739% (0.40 0.02 0.02) = 0.024% HG3 LYS+ 34 - HN ALA 65 13.33 +/- 1.20 2.446% * 0.2933% (0.12 0.02 0.02) = 0.013% QD LYS+ 118 - HN ALA 65 56.91 +/-14.67 0.339% * 0.3599% (0.15 0.02 0.02) = 0.002% Distance limit 4.67 A violated in 0 structures by 0.15 A, kept. Peak 778 (2.93, 7.99, 118.10 ppm): 13 chemical-shift based assignments, quality = 0.3, support = 5.22, residual support = 13.8: HB2 ASP- 63 - HN ALA 65 3.73 +/- 1.14 52.767% * 67.0643% (0.30 5.63 15.42) = 89.397% kept HB2 ASP- 70 - HN ALA 65 7.00 +/- 0.90 13.731% * 25.1113% (0.30 2.11 0.29) = 8.710% kept HB2 ASP- 30 - HN ALA 65 7.92 +/- 1.08 12.190% * 5.6500% (0.30 0.47 0.02) = 1.740% kept HG2 MET 26 - HN ALA 65 10.13 +/- 1.20 4.580% * 0.6190% (0.15 0.10 0.02) = 0.072% HE3 LYS+ 58 - HN ALA 65 13.86 +/- 3.89 4.961% * 0.2777% (0.35 0.02 0.02) = 0.035% HE2 LYS+ 33 - HN ALA 65 11.10 +/- 2.01 3.783% * 0.2777% (0.35 0.02 0.02) = 0.027% HE3 LYS+ 33 - HN ALA 65 10.40 +/- 1.82 4.631% * 0.0535% (0.07 0.02 0.02) = 0.006% HD3 ARG+ 74 - HN ALA 65 16.59 +/- 2.14 1.095% * 0.1426% (0.18 0.02 0.02) = 0.004% HB2 PHE 51 - HN ALA 65 17.28 +/- 1.78 0.715% * 0.1964% (0.25 0.02 0.02) = 0.004% HB3 TYR 107 - HN ALA 65 34.21 +/- 9.59 0.582% * 0.1825% (0.23 0.02 0.02) = 0.003% HB3 PHE 16 - HN ALA 65 25.69 +/- 1.53 0.228% * 0.2777% (0.35 0.02 0.02) = 0.002% HB2 ASP- 55 - HN ALA 65 22.72 +/- 2.46 0.330% * 0.0865% (0.11 0.02 0.02) = 0.001% HB2 ASP- 54 - HN ALA 65 22.06 +/- 3.65 0.406% * 0.0607% (0.08 0.02 0.02) = 0.001% Distance limit 5.18 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 = 5.85, residual support = 35.7: T HN GLY 64 - HN ALA 65 2.90 +/- 0.75 73.686% * 98.3627% (0.38 10.00 5.86 35.71) = 99.957% kept HN MET 96 - HN ALA 65 19.25 +/- 8.48 14.659% * 0.1134% (0.44 1.00 0.02 0.02) = 0.023% HN LEU 31 - HN ALA 65 7.39 +/- 0.74 7.892% * 0.0947% (0.37 1.00 0.02 0.02) = 0.010% T HN GLY 86 - HN ALA 65 19.13 +/- 1.61 0.374% * 0.9836% (0.38 10.00 0.02 0.02) = 0.005% HN GLY 108 - HN ALA 65 35.53 +/-10.43 1.405% * 0.1124% (0.43 1.00 0.02 0.02) = 0.002% HN LYS+ 99 - HN ALA 65 21.44 +/- 5.88 0.936% * 0.1124% (0.43 1.00 0.02 0.02) = 0.001% HN GLY 87 - HN ALA 65 19.55 +/- 1.69 0.329% * 0.1017% (0.39 1.00 0.02 0.02) = 0.000% HN TYR 107 - HN ALA 65 33.12 +/- 9.22 0.525% * 0.0552% (0.21 1.00 0.02 0.02) = 0.000% HN ALA 116 - HN ALA 65 55.90 +/-14.88 0.136% * 0.0252% (0.10 1.00 0.02 0.02) = 0.000% HN SER 113 - HN ALA 65 48.06 +/-12.71 0.058% * 0.0387% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.04 A, kept. Peak 780 (2.08, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.629, support = 2.24, residual support = 21.9: HB VAL 38 - HN LEU 35 4.83 +/- 0.69 43.974% * 38.8137% (0.49 2.89 34.33) = 52.092% kept HB VAL 43 - HN LEU 35 5.77 +/- 1.29 32.074% * 33.4009% (0.92 1.31 7.00) = 32.697% kept HB2 LEU 31 - HN LEU 35 6.50 +/- 0.59 18.579% * 26.7172% (0.49 1.99 11.35) = 15.150% kept HB2 LEU 28 - HN LEU 35 10.19 +/- 0.81 4.485% * 0.3791% (0.69 0.02 0.02) = 0.052% HG3 GLN 56 - HN LEU 35 21.83 +/- 1.45 0.435% * 0.4419% (0.80 0.02 0.02) = 0.006% HB2 GLN 56 - HN LEU 35 21.51 +/- 1.15 0.453% * 0.2474% (0.45 0.02 0.02) = 0.003% Distance limit 4.02 A violated in 0 structures by 0.26 A, kept. Peak 781 (7.75, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.597, support = 12.0, residual support = 95.3: T HN LYS+ 34 - HN LEU 35 2.32 +/- 0.21 52.492% * 81.6578% (0.69 10.00 12.22 97.45) = 83.105% kept T HN GLU- 36 - HN LEU 35 2.42 +/- 0.27 47.508% * 18.3422% (0.15 10.00 10.89 84.50) = 16.895% kept Distance limit 3.36 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 = 0.99, support = 8.79, residual support = 233.3: O HB2 LEU 35 - HN LEU 35 2.64 +/- 0.58 52.314% * 61.1942% (1.00 10.0 8.99 237.81) = 81.342% kept HG LEU 35 - HN LEU 35 3.87 +/- 0.61 24.703% * 25.7568% (1.00 1.0 8.42 237.81) = 16.167% kept HG2 LYS+ 32 - HN LEU 35 5.49 +/- 0.40 6.981% * 10.6644% (0.76 1.0 4.56 55.31) = 1.892% kept QB LYS+ 32 - HN LEU 35 4.60 +/- 0.34 10.235% * 2.2776% (0.15 1.0 4.82 55.31) = 0.592% kept HB3 MET 46 - HN LEU 35 7.21 +/- 1.29 4.482% * 0.0579% (0.95 1.0 0.02 0.02) = 0.007% HB2 LEU 50 - HN LEU 35 12.87 +/- 1.97 0.655% * 0.0396% (0.65 1.0 0.02 0.02) = 0.001% HB VAL 82 - HN LEU 35 12.84 +/- 1.73 0.631% * 0.0094% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.01 A, kept. Peak 783 (0.71, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.279, support = 8.78, residual support = 219.4: QD2 LEU 35 - HN LEU 35 3.57 +/- 0.80 62.833% * 57.8549% (0.25 9.42 237.81) = 92.225% kept QG2 THR 10 - HN LEU 35 8.50 +/- 1.70 8.817% * 16.8362% (0.35 1.93 3.08) = 3.766% kept QD1 ILE 79 - HN LEU 35 8.20 +/- 1.24 7.642% * 13.4440% (0.92 0.59 0.02) = 2.606% kept QG2 VAL 73 - HN LEU 35 9.69 +/- 1.48 4.886% * 10.6178% (0.90 0.48 0.02) = 1.316% kept QG2 VAL 4 - HN LEU 35 11.56 +/- 1.27 2.863% * 0.4549% (0.92 0.02 0.02) = 0.033% QG2 ILE 48 - HN LEU 35 7.72 +/- 1.32 9.059% * 0.0975% (0.20 0.02 0.02) = 0.022% QG1 VAL 82 - HN LEU 35 11.13 +/- 1.43 2.704% * 0.2398% (0.49 0.02 0.02) = 0.016% QD1 LEU 57 - HN LEU 35 14.26 +/- 1.11 1.196% * 0.4549% (0.92 0.02 0.02) = 0.014% Distance limit 4.47 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 = 8.86, residual support = 55.3: HA LYS+ 32 - HN LEU 35 3.19 +/- 0.38 97.448% * 99.7082% (1.00 8.86 55.31) = 99.996% kept HA ALA 24 - HN LEU 35 12.74 +/- 1.13 1.697% * 0.1368% (0.61 0.02 0.02) = 0.002% HD3 PRO 17 - HN LEU 35 16.43 +/- 2.45 0.855% * 0.1550% (0.69 0.02 0.02) = 0.001% Distance limit 4.20 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 = 9.96, residual support = 97.4: O HA LYS+ 34 - HN LEU 35 3.52 +/- 0.08 97.122% * 99.7789% (1.00 10.0 9.96 97.45) = 99.999% kept HA1 GLY 72 - HN LEU 35 15.91 +/- 2.50 1.633% * 0.0374% (0.38 1.0 0.02 0.02) = 0.001% HA THR 106 - HN LEU 35 29.76 +/- 8.76 0.979% * 0.0374% (0.38 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HN LEU 35 64.31 +/-15.04 0.062% * 0.0866% (0.87 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN LEU 35 53.28 +/-13.84 0.146% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN LEU 35 67.12 +/-15.76 0.059% * 0.0374% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 4.24 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 = 9.21, residual support = 237.7: QD1 LEU 35 - HN LEU 35 2.78 +/- 0.75 92.915% * 99.6440% (0.49 9.21 237.81) = 99.973% kept QD2 LEU 68 - HN LEU 35 8.13 +/- 1.56 7.085% * 0.3560% (0.80 0.02 0.02) = 0.027% Distance limit 4.09 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 = 8.6, residual support = 237.8: O HA LEU 35 - HN LEU 35 2.86 +/- 0.06 91.921% * 99.6483% (1.00 10.0 8.60 237.81) = 99.996% kept HB THR 62 - HN LEU 35 14.54 +/- 2.62 1.070% * 0.0979% (0.98 1.0 0.02 0.02) = 0.001% HA LYS+ 109 - HN LEU 35 36.73 +/-11.51 1.330% * 0.0525% (0.53 1.0 0.02 0.02) = 0.001% HA MET 26 - HN LEU 35 10.56 +/- 1.31 2.153% * 0.0222% (0.22 1.0 0.02 0.02) = 0.001% HB2 SER 27 - HN LEU 35 11.04 +/- 0.47 1.635% * 0.0278% (0.28 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN LEU 35 15.38 +/- 1.75 0.686% * 0.0565% (0.57 1.0 0.02 0.02) = 0.000% HA GLU- 94 - HN LEU 35 18.48 +/- 5.25 0.970% * 0.0222% (0.22 1.0 0.02 0.02) = 0.000% HA THR 111 - HN LEU 35 42.50 +/-11.68 0.234% * 0.0725% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.883, support = 5.55, residual support = 14.0: HA LYS+ 33 - HN LEU 35 4.11 +/- 0.44 58.253% * 60.4576% (0.90 5.90 12.11) = 89.524% kept HA VAL 38 - HN LEU 35 7.17 +/- 0.48 11.898% * 27.7099% (0.84 2.91 34.33) = 8.380% kept HA VAL 39 - HN LEU 35 8.73 +/- 0.99 6.940% * 6.3080% (0.53 1.05 23.86) = 1.113% kept HB THR 41 - HN LEU 35 8.95 +/- 1.64 7.959% * 4.6003% (0.45 0.90 1.61) = 0.931% kept HA LEU 68 - HN LEU 35 12.02 +/- 1.08 2.824% * 0.2048% (0.90 0.02 0.02) = 0.015% HB3 SER 45 - HN LEU 35 12.31 +/- 0.89 2.468% * 0.2048% (0.90 0.02 0.02) = 0.013% HB3 SER 27 - HN LEU 35 9.64 +/- 0.59 5.204% * 0.0635% (0.28 0.02 0.02) = 0.008% HB3 SER 67 - HN LEU 35 14.92 +/- 1.78 1.745% * 0.1829% (0.80 0.02 0.02) = 0.008% QB SER 95 - HN LEU 35 16.66 +/- 4.41 1.926% * 0.1024% (0.45 0.02 0.02) = 0.005% HA1 GLY 108 - HN LEU 35 34.75 +/-10.11 0.784% * 0.1658% (0.73 0.02 0.02) = 0.003% Distance limit 4.78 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 = 4.67, residual support = 11.3: QD2 LEU 31 - HN LEU 35 4.02 +/- 0.45 98.440% * 99.9024% (0.87 4.67 11.35) = 99.998% kept HB3 ARG+ 74 - HN LEU 35 17.02 +/- 1.67 1.560% * 0.0976% (0.20 0.02 0.02) = 0.002% Distance limit 5.04 A violated in 0 structures by 0.01 A, kept. Peak 791 (0.86, 8.49, 117.89 ppm): 13 chemical-shift based assignments, quality = 0.863, support = 6.91, residual support = 175.4: QD1 LEU 68 - HN LEU 68 3.51 +/- 0.68 45.606% * 76.6357% (0.94 7.13 194.88) = 87.889% kept HG LEU 71 - HN LEU 68 4.77 +/- 0.46 23.258% * 19.0744% (0.29 5.74 36.91) = 11.156% kept QD1 LEU 50 - HN LEU 68 7.72 +/- 1.91 12.394% * 2.8590% (0.78 0.32 0.02) = 0.891% kept QD1 LEU 7 - HN LEU 68 6.80 +/- 0.86 7.978% * 0.1306% (0.57 0.02 0.02) = 0.026% QG2 ILE 79 - HN LEU 68 8.64 +/- 0.88 3.719% * 0.0966% (0.42 0.02 0.02) = 0.009% QD1 ILE 9 - HN LEU 68 12.06 +/- 1.61 1.576% * 0.1868% (0.81 0.02 0.02) = 0.007% QG2 ILE 9 - HN LEU 68 12.41 +/- 1.81 1.419% * 0.1646% (0.72 0.02 0.02) = 0.006% QG2 THR 10 - HN LEU 68 13.36 +/- 1.49 1.156% * 0.1609% (0.70 0.02 0.02) = 0.005% QD2 LEU 37 - HN LEU 68 14.98 +/- 1.47 0.716% * 0.2149% (0.94 0.02 0.02) = 0.004% QG1 VAL 84 - HN LEU 68 15.10 +/- 1.03 0.647% * 0.1725% (0.75 0.02 0.02) = 0.003% QG2 VAL 84 - HN LEU 68 13.90 +/- 0.86 0.827% * 0.1048% (0.46 0.02 0.02) = 0.002% QG2 VAL 39 - HN LEU 68 16.30 +/- 1.73 0.552% * 0.1564% (0.68 0.02 0.02) = 0.002% QG1 VAL 114 - HN LEU 68 44.11 +/-12.24 0.153% * 0.0426% (0.19 0.02 0.02) = 0.000% Distance limit 4.04 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 = 0.856, support = 6.9, residual support = 187.3: O HB2 LEU 68 - HN LEU 68 2.82 +/- 0.67 46.672% * 62.7240% (0.84 10.0 7.09 194.88) = 77.415% kept HG LEU 68 - HN LEU 68 3.73 +/- 0.74 27.617% * 23.9926% (0.91 1.0 7.11 194.88) = 17.522% kept HB2 MET 26 - HN LEU 68 4.45 +/- 1.01 16.556% * 11.2766% (0.91 1.0 3.34 46.84) = 4.937% kept HG2 PRO 23 - HN LEU 68 7.58 +/- 0.44 2.790% * 1.6027% (0.29 1.0 1.48 0.35) = 0.118% kept HG2 GLU- 3 - HN LEU 68 7.82 +/- 0.90 2.827% * 0.0693% (0.93 1.0 0.02 0.02) = 0.005% HB ILE 48 - HN LEU 68 9.69 +/- 1.53 1.515% * 0.0122% (0.16 1.0 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 68 17.06 +/- 1.59 0.258% * 0.0627% (0.84 1.0 0.02 0.02) = 0.000% QG GLU- 98 - HN LEU 68 20.17 +/- 4.71 0.316% * 0.0508% (0.68 1.0 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 68 16.04 +/- 1.55 0.310% * 0.0508% (0.68 1.0 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 68 19.31 +/- 1.49 0.164% * 0.0675% (0.91 1.0 0.02 0.02) = 0.000% HB2 GLU- 36 - HN LEU 68 15.28 +/- 1.07 0.341% * 0.0239% (0.32 1.0 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 68 23.71 +/- 5.30 0.136% * 0.0560% (0.75 1.0 0.02 0.02) = 0.000% HG2 GLN 49 - HN LEU 68 13.74 +/- 1.64 0.499% * 0.0108% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.20 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 = 7.0, residual support = 183.2: O HA LEU 68 - HN LEU 68 2.67 +/- 0.03 76.710% * 76.0991% (0.93 10.0 7.08 194.88) = 92.369% kept HB3 SER 67 - HN LEU 68 4.19 +/- 0.25 20.534% * 23.4791% (0.94 1.0 6.13 41.87) = 7.629% kept QB SER 95 - HN LEU 68 19.01 +/- 6.40 0.988% * 0.0615% (0.75 1.0 0.02 0.02) = 0.001% HA LYS+ 33 - HN LEU 68 13.19 +/- 0.64 0.651% * 0.0435% (0.53 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN LEU 68 37.87 +/-11.62 0.249% * 0.0753% (0.92 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN LEU 68 19.79 +/- 1.18 0.194% * 0.0761% (0.93 1.0 0.02 0.02) = 0.000% HB THR 41 - HN LEU 68 19.87 +/- 2.17 0.218% * 0.0615% (0.75 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN LEU 68 19.82 +/- 1.51 0.200% * 0.0666% (0.81 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN LEU 68 18.04 +/- 0.97 0.256% * 0.0374% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 3.67 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 = 6.03, residual support = 41.6: O HA SER 67 - HN LEU 68 2.33 +/- 0.16 83.578% * 95.3429% (0.61 10.0 6.07 41.87) = 99.213% kept HA SER 27 - HN LEU 68 4.61 +/- 1.15 14.533% * 4.3399% (0.61 1.0 0.91 2.93) = 0.785% kept HA LEU 61 - HN LEU 68 11.00 +/- 1.58 1.107% * 0.0953% (0.61 1.0 0.02 0.02) = 0.001% HA ARG+ 47 - HN LEU 68 13.47 +/- 1.01 0.490% * 0.0606% (0.39 1.0 0.02 0.02) = 0.000% HA MET 18 - HN LEU 68 18.32 +/- 1.05 0.210% * 0.1322% (0.84 1.0 0.02 0.02) = 0.000% HA ASN 88 - HN LEU 68 24.20 +/- 1.53 0.082% * 0.0292% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.88, support = 5.6, residual support = 39.6: HB2 SER 67 - HN LEU 68 3.21 +/- 0.46 60.398% * 50.9332% (0.94 5.90 41.87) = 87.171% kept HA LYS+ 69 - HN LEU 68 5.40 +/- 0.08 13.976% * 14.6545% (0.35 4.52 48.85) = 5.804% kept HA LYS+ 66 - HN LEU 68 6.28 +/- 0.33 9.887% * 14.2498% (0.42 3.68 5.21) = 3.992% kept HA ALA 65 - HN LEU 68 7.83 +/- 0.77 5.616% * 13.7799% (0.84 1.78 0.33) = 2.193% kept HA VAL 4 - HN LEU 68 7.44 +/- 0.36 5.358% * 4.9650% (0.72 0.75 0.02) = 0.754% kept HA LYS+ 58 - HN LEU 68 12.91 +/- 3.29 2.200% * 1.2787% (0.39 0.36 0.02) = 0.080% HA ASN 29 - HN LEU 68 10.11 +/- 0.79 2.379% * 0.0908% (0.49 0.02 0.02) = 0.006% HA ARG+ 110 - HN LEU 68 42.34 +/-12.74 0.186% * 0.0480% (0.26 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.468, support = 6.82, residual support = 167.5: QD2 LEU 68 - HN LEU 68 2.34 +/- 0.62 75.948% * 50.8679% (0.42 7.42 194.88) = 81.830% kept QB ALA 24 - HN LEU 68 4.70 +/- 0.49 18.498% * 45.8703% (0.68 4.13 44.92) = 17.973% kept QG1 VAL 4 - HN LEU 68 7.79 +/- 0.68 2.968% * 2.9805% (0.39 0.47 0.02) = 0.187% kept QD1 LEU 35 - HN LEU 68 9.18 +/- 1.41 1.896% * 0.2337% (0.72 0.02 0.02) = 0.009% QG2 THR 10 - HN LEU 68 13.36 +/- 1.49 0.691% * 0.0476% (0.15 0.02 0.02) = 0.001% Distance limit 3.79 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 = 7.14, residual support = 194.9: O HB3 LEU 68 - HN LEU 68 2.89 +/- 0.52 89.733% * 99.4829% (0.81 10.0 7.14 194.88) = 99.992% kept QG2 THR 2 - HN LEU 68 10.71 +/- 1.18 2.956% * 0.0833% (0.68 1.0 0.02 0.02) = 0.003% QG2 THR 10 - HN LEU 68 13.36 +/- 1.49 1.108% * 0.0968% (0.79 1.0 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN LEU 68 12.57 +/- 1.08 1.394% * 0.0649% (0.53 1.0 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN LEU 68 10.36 +/- 1.51 2.461% * 0.0354% (0.29 1.0 0.02 0.02) = 0.001% HG3 ARG+ 78 - HN LEU 68 15.10 +/- 1.17 0.771% * 0.0995% (0.81 1.0 0.02 0.02) = 0.001% QG2 THR 14 - HN LEU 68 17.55 +/- 1.74 0.471% * 0.0876% (0.72 1.0 0.02 0.02) = 0.000% HB3 LEU 57 - HN LEU 68 15.87 +/- 2.30 0.833% * 0.0177% (0.14 1.0 0.02 0.02) = 0.000% QG2 THR 111 - HN LEU 68 37.54 +/-11.08 0.273% * 0.0319% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 4.43 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 = 0.846, support = 6.38, residual support = 45.6: HN MET 26 - HN LEU 68 3.52 +/- 0.56 82.200% * 86.5255% (0.87 6.42 46.84) = 97.060% kept HN LYS+ 66 - HN LEU 68 6.57 +/- 0.52 16.363% * 13.1552% (0.16 5.14 5.21) = 2.938% kept HE21 GLN 49 - HN LEU 68 16.02 +/- 1.76 1.330% * 0.1421% (0.46 0.02 0.02) = 0.003% HZ2 TRP 117 - HN LEU 68 62.78 +/-16.03 0.107% * 0.1771% (0.57 0.02 0.02) = 0.000% Distance limit 5.01 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 = 5.53, residual support = 28.1: HA1 GLY 25 - HN LEU 68 3.77 +/- 0.75 96.648% * 98.9236% (0.92 5.53 28.14) = 99.992% kept HB2 SER 45 - HN LEU 68 19.50 +/- 1.00 1.044% * 0.3455% (0.89 0.02 0.02) = 0.004% HB THR 106 - HN LEU 68 32.98 +/-10.12 0.711% * 0.2509% (0.64 0.02 0.02) = 0.002% HA1 GLY 40 - HN LEU 68 21.47 +/- 1.14 0.813% * 0.1246% (0.32 0.02 0.02) = 0.001% HA THR 106 - HN LEU 68 33.25 +/- 9.64 0.565% * 0.1778% (0.46 0.02 0.02) = 0.001% HA LYS+ 120 - HN LEU 68 69.44 +/-17.48 0.219% * 0.1778% (0.46 0.02 0.02) = 0.000% Distance limit 4.94 A violated in 0 structures by 0.05 A, kept. Peak 801 (3.59, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.754, support = 5.07, residual support = 40.7: HA ALA 24 - HN LEU 68 3.67 +/- 0.43 60.994% * 63.3885% (0.87 4.85 44.92) = 74.816% kept HA2 GLY 25 - HN LEU 68 4.57 +/- 0.67 35.891% * 36.2498% (0.42 5.72 28.14) = 25.176% kept HA LYS+ 32 - HN LEU 68 10.72 +/- 1.22 2.768% * 0.1163% (0.39 0.02 0.02) = 0.006% HD3 PRO 17 - HN LEU 68 21.22 +/- 1.37 0.348% * 0.2454% (0.81 0.02 0.02) = 0.002% Distance limit 5.00 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 = 0.746, support = 10.6, residual support = 87.0: T HN LEU 37 - HN VAL 38 2.72 +/- 0.15 71.688% * 80.0748% (0.80 10.00 10.89 93.53) = 91.660% kept T HN GLU- 36 - HN VAL 38 3.83 +/- 0.20 26.269% * 19.8783% (0.20 10.00 7.81 15.07) = 8.338% kept HN SER 45 - HN VAL 38 9.65 +/- 0.89 2.043% * 0.0470% (0.47 1.00 0.02 0.02) = 0.002% Distance limit 3.43 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 = 0.876, support = 8.13, residual support = 118.6: O HA VAL 38 - HN VAL 38 2.80 +/- 0.06 70.326% * 91.0912% (0.89 10.0 8.17 119.24) = 98.634% kept HA VAL 39 - HN VAL 38 5.18 +/- 0.15 11.357% * 6.5390% (0.22 1.0 5.74 86.14) = 1.143% kept HB THR 41 - HN VAL 38 6.52 +/- 0.99 6.889% * 1.7213% (0.18 1.0 1.91 1.10) = 0.183% kept HA LYS+ 33 - HN VAL 38 6.54 +/- 0.84 6.921% * 0.3520% (0.89 1.0 0.08 0.02) = 0.038% HB3 SER 45 - HN VAL 38 12.54 +/- 0.95 0.840% * 0.0554% (0.54 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HN VAL 38 13.84 +/- 0.83 0.611% * 0.0517% (0.50 1.0 0.02 0.02) = 0.000% HA LEU 68 - HN VAL 38 16.38 +/- 1.05 0.364% * 0.0554% (0.54 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HN VAL 38 11.72 +/- 1.10 1.068% * 0.0160% (0.16 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN VAL 38 34.32 +/-10.07 0.446% * 0.0375% (0.36 1.0 0.02 0.02) = 0.000% QB SER 95 - HN VAL 38 17.28 +/- 5.01 0.681% * 0.0181% (0.18 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 38 19.35 +/- 1.71 0.241% * 0.0444% (0.43 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN VAL 38 18.60 +/- 1.64 0.256% * 0.0181% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.849, support = 6.79, residual support = 106.0: QG1 VAL 38 - HN VAL 38 3.25 +/- 0.26 59.723% * 71.8785% (0.86 7.41 119.24) = 88.587% kept QG1 VAL 43 - HN VAL 38 4.58 +/- 0.80 27.320% * 18.7002% (0.80 2.07 3.60) = 10.543% kept QG2 THR 10 - HN VAL 38 9.36 +/- 1.52 3.988% * 7.4886% (0.89 0.75 0.02) = 0.616% kept QG2 THR 41 - HN VAL 38 6.55 +/- 0.60 7.730% * 1.5578% (0.20 0.70 1.10) = 0.248% kept QG2 THR 62 - HN VAL 38 15.08 +/- 1.67 0.694% * 0.1744% (0.77 0.02 0.02) = 0.002% QG2 THR 106 - HN VAL 38 25.51 +/- 8.09 0.545% * 0.2006% (0.89 0.02 0.02) = 0.002% Distance limit 3.21 A violated in 0 structures by 0.05 A, kept. Peak 806 (2.06, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.839, support = 7.16, residual support = 119.0: O HB VAL 38 - HN VAL 38 2.10 +/- 0.23 87.179% * 96.0283% (0.84 10.0 7.17 119.24) = 99.758% kept HB VAL 43 - HN VAL 38 6.75 +/- 1.53 5.502% * 3.6560% (0.47 1.0 1.37 3.60) = 0.240% kept QB MET 18 - HN VAL 38 8.82 +/- 2.37 4.672% * 0.0157% (0.14 1.0 0.02 0.02) = 0.001% HB2 LEU 31 - HN VAL 38 11.05 +/- 0.69 0.680% * 0.0960% (0.84 1.0 0.02 0.02) = 0.001% QG MET 96 - HN VAL 38 18.01 +/- 6.37 1.380% * 0.0313% (0.27 1.0 0.02 0.02) = 0.001% HG3 GLN 49 - HN VAL 38 16.42 +/- 1.60 0.227% * 0.0494% (0.43 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 38 19.14 +/- 6.32 0.291% * 0.0253% (0.22 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 38 24.28 +/- 1.42 0.069% * 0.0980% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 3.26 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 = 10.8, residual support = 86.1: T HN VAL 39 - HN VAL 38 2.59 +/- 0.19 94.732% * 99.4268% (0.74 10.00 10.84 86.14) = 99.995% kept T HN ASP- 83 - HN VAL 38 12.34 +/- 1.88 1.200% * 0.2085% (0.16 10.00 0.02 0.02) = 0.003% HN MET 102 - HN VAL 38 21.37 +/- 7.40 1.168% * 0.1033% (0.77 1.00 0.02 0.02) = 0.001% HN LEU 28 - HN VAL 38 14.64 +/- 0.66 0.552% * 0.0910% (0.68 1.00 0.02 0.02) = 0.001% HN SER 103 - HN VAL 38 23.15 +/- 7.01 1.164% * 0.0331% (0.25 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HN VAL 38 20.46 +/- 6.86 0.723% * 0.0208% (0.16 1.00 0.02 0.02) = 0.000% HN GLN 56 - HN VAL 38 23.14 +/- 1.33 0.147% * 0.0722% (0.54 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN VAL 38 43.73 +/-11.80 0.180% * 0.0208% (0.16 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN VAL 38 23.94 +/- 1.61 0.134% * 0.0236% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.825, support = 8.82, residual support = 84.4: HB2 LEU 37 - HN VAL 38 3.78 +/- 0.30 62.154% * 78.2482% (0.82 9.52 93.53) = 90.224% kept HD2 LYS+ 34 - HN VAL 38 5.87 +/- 1.63 25.084% * 20.9395% (0.89 2.36 0.38) = 9.744% kept QB LYS+ 109 - HN VAL 38 31.99 +/-10.40 3.751% * 0.1597% (0.80 0.02 0.02) = 0.011% HD2 LYS+ 33 - HN VAL 38 9.72 +/- 1.26 4.446% * 0.1205% (0.16 0.08 0.02) = 0.010% QD1 LEU 71 - HN VAL 38 13.97 +/- 1.63 1.495% * 0.1545% (0.77 0.02 0.02) = 0.004% QB ARG+ 78 - HN VAL 38 15.46 +/- 1.71 1.089% * 0.1644% (0.82 0.02 0.02) = 0.003% HB3 LEU 71 - HN VAL 38 17.81 +/- 1.88 0.715% * 0.1781% (0.89 0.02 0.02) = 0.002% HB2 LEU 61 - HN VAL 38 15.64 +/- 2.69 1.267% * 0.0352% (0.18 0.02 0.02) = 0.001% Distance limit 3.88 A violated in 0 structures by 0.06 A, kept. Peak 809 (0.90, 7.34, 117.87 ppm): 7 chemical-shift based assignments, quality = 0.817, support = 7.01, residual support = 115.5: QG2 VAL 38 - HN VAL 38 3.00 +/- 0.52 71.798% * 65.9556% (0.86 7.20 119.24) = 89.668% kept QG1 VAL 39 - HN VAL 38 5.05 +/- 0.51 18.994% * 27.6690% (0.47 5.54 86.14) = 9.952% kept QG2 THR 10 - HN VAL 38 9.36 +/- 1.52 3.264% * 5.9852% (0.75 0.75 0.02) = 0.370% kept QG1 VAL 97 - HN VAL 38 15.74 +/- 5.72 2.434% * 0.0998% (0.47 0.02 0.02) = 0.005% QG1 VAL 73 - HN VAL 38 13.20 +/- 1.82 1.109% * 0.0998% (0.47 0.02 0.02) = 0.002% QD1 LEU 7 - HN VAL 38 11.06 +/- 1.29 1.740% * 0.0528% (0.25 0.02 0.02) = 0.002% QG1 VAL 114 - HN VAL 38 41.54 +/-10.97 0.661% * 0.1378% (0.64 0.02 0.02) = 0.002% Distance limit 3.60 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 = 9.21, residual support = 93.5: O HA LEU 37 - HN VAL 38 3.54 +/- 0.04 90.272% * 99.0451% (0.43 10.0 9.21 93.53) = 99.986% kept HB THR 14 - HN VAL 38 12.11 +/- 3.25 3.773% * 0.1152% (0.50 1.0 0.02 0.02) = 0.005% HA GLU- 98 - HN VAL 38 18.39 +/- 6.59 2.370% * 0.1398% (0.61 1.0 0.02 0.02) = 0.004% HA VAL 84 - HN VAL 38 14.86 +/- 1.58 1.497% * 0.1555% (0.68 1.0 0.02 0.02) = 0.003% HA GLU- 89 - HN VAL 38 18.14 +/- 3.25 1.159% * 0.0990% (0.43 1.0 0.02 0.02) = 0.001% HA1 GLY 72 - HN VAL 38 19.98 +/- 2.55 0.632% * 0.1234% (0.54 1.0 0.02 0.02) = 0.001% HA ARG+ 115 - HN VAL 38 52.79 +/-13.72 0.153% * 0.1629% (0.71 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN VAL 38 60.68 +/-15.22 0.088% * 0.1234% (0.54 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HN VAL 38 63.75 +/-15.11 0.057% * 0.0356% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.885, support = 6.31, residual support = 34.3: HA LEU 35 - HN VAL 38 3.45 +/- 0.43 87.234% * 98.9110% (0.89 6.31 34.33) = 99.982% kept HA GLU- 94 - HN VAL 38 19.13 +/- 6.24 5.787% * 0.0873% (0.25 0.02 0.02) = 0.006% HA LYS+ 109 - HN VAL 38 36.31 +/-11.27 2.277% * 0.1408% (0.40 0.02 0.02) = 0.004% HB THR 62 - HN VAL 38 18.03 +/- 2.94 1.059% * 0.2971% (0.84 0.02 0.02) = 0.004% HA MET 26 - HN VAL 38 14.60 +/- 1.25 1.527% * 0.0873% (0.25 0.02 0.02) = 0.002% HA LEU 71 - HN VAL 38 19.79 +/- 1.72 0.629% * 0.2032% (0.57 0.02 0.02) = 0.001% HB2 SER 27 - HN VAL 38 15.32 +/- 0.74 1.186% * 0.0699% (0.20 0.02 0.02) = 0.001% HA THR 111 - HN VAL 38 42.11 +/-11.36 0.301% * 0.2032% (0.57 0.02 0.02) = 0.001% Distance limit 3.88 A violated in 0 structures by 0.05 A, kept. Peak 813 (0.74, 7.34, 117.87 ppm): 4 chemical-shift based assignments, quality = 0.879, support = 4.32, residual support = 33.9: QD2 LEU 35 - HN VAL 38 4.34 +/- 0.58 77.173% * 92.6511% (0.89 4.37 34.33) = 98.713% kept QG2 THR 10 - HN VAL 38 9.36 +/- 1.52 13.500% * 6.6500% (0.37 0.75 0.02) = 1.239% kept QG2 ILE 48 - HN VAL 38 11.00 +/- 1.18 5.989% * 0.4240% (0.89 0.02 0.02) = 0.035% QD1 LEU 61 - HN VAL 38 13.70 +/- 2.69 3.338% * 0.2749% (0.57 0.02 0.02) = 0.013% Distance limit 4.64 A violated in 0 structures by 0.05 A, kept. Peak 814 (1.60, 7.34, 117.87 ppm): 11 chemical-shift based assignments, quality = 0.79, support = 8.16, residual support = 92.4: HB3 LEU 37 - HN VAL 38 3.99 +/- 0.50 68.543% * 93.8746% (0.80 8.25 93.53) = 98.733% kept HG3 LYS+ 34 - HN VAL 38 6.88 +/- 1.21 16.853% * 4.8069% (0.30 1.11 0.38) = 1.243% kept HG2 ARG+ 47 - HN VAL 38 13.59 +/- 1.55 2.488% * 0.1437% (0.50 0.02 0.02) = 0.005% HB3 GLN 49 - HN VAL 38 15.76 +/- 1.51 1.308% * 0.2533% (0.89 0.02 0.02) = 0.005% HD3 LYS+ 33 - HN VAL 38 9.57 +/- 1.10 6.768% * 0.0445% (0.16 0.02 0.02) = 0.005% QD LYS+ 66 - HN VAL 38 18.54 +/- 1.27 0.720% * 0.2538% (0.89 0.02 0.02) = 0.003% HB2 LEU 57 - HN VAL 38 20.70 +/- 1.32 0.549% * 0.1843% (0.64 0.02 0.02) = 0.002% QD LYS+ 58 - HN VAL 38 19.40 +/- 1.88 0.706% * 0.1335% (0.47 0.02 0.02) = 0.001% HB VAL 73 - HN VAL 38 16.22 +/- 1.68 1.184% * 0.0502% (0.18 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN VAL 38 19.73 +/- 1.34 0.618% * 0.0910% (0.32 0.02 0.02) = 0.001% QB ARG+ 115 - HN VAL 38 47.02 +/-12.09 0.264% * 0.1642% (0.57 0.02 0.02) = 0.001% Distance limit 4.49 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 = 5.7, residual support = 85.7: HB VAL 39 - HN VAL 38 4.61 +/- 0.42 60.799% * 95.7231% (0.57 5.73 86.14) = 99.533% kept HB3 LYS+ 33 - HN VAL 38 8.71 +/- 0.93 10.731% * 1.7313% (0.77 0.08 0.02) = 0.318% kept QB GLU- 101 - HN VAL 38 18.68 +/- 6.56 6.836% * 0.4480% (0.77 0.02 0.02) = 0.052% QB GLU- 98 - HN VAL 38 16.09 +/- 6.17 7.932% * 0.2514% (0.43 0.02 0.02) = 0.034% QB GLU- 94 - HN VAL 38 17.15 +/- 5.52 6.711% * 0.2717% (0.47 0.02 0.02) = 0.031% QB GLU- 89 - HN VAL 38 15.47 +/- 2.03 2.158% * 0.3751% (0.64 0.02 0.02) = 0.014% HG3 GLU- 3 - HN VAL 38 20.46 +/- 1.41 0.777% * 0.4886% (0.84 0.02 0.02) = 0.006% HB2 LYS+ 66 - HN VAL 38 20.41 +/- 1.33 0.777% * 0.3341% (0.57 0.02 0.02) = 0.004% QB GLU- 60 - HN VAL 38 14.95 +/- 1.76 2.058% * 0.1022% (0.18 0.02 0.02) = 0.004% HB2 LYS+ 69 - HN VAL 38 20.51 +/- 1.24 0.762% * 0.1150% (0.20 0.02 0.02) = 0.001% HB3 GLN 56 - HN VAL 38 24.48 +/- 1.31 0.459% * 0.1594% (0.27 0.02 0.02) = 0.001% Distance limit 4.72 A violated in 0 structures by 0.08 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 = 0.77, support = 8.54, residual support = 164.0: O QB LYS+ 32 - HN LYS+ 32 2.71 +/- 0.22 27.909% * 71.2994% (0.92 10.0 7.85 164.77) = 59.140% kept HG2 LYS+ 32 - HN LYS+ 32 1.81 +/- 0.72 63.703% * 21.2057% (0.57 1.0 9.61 164.77) = 40.148% kept HB2 LEU 35 - HN LYS+ 32 5.82 +/- 0.99 4.329% * 3.8951% (0.21 1.0 4.81 55.31) = 0.501% kept HG LEU 35 - HN LYS+ 32 6.47 +/- 0.81 2.136% * 3.2871% (0.21 1.0 4.06 55.31) = 0.209% kept QB GLU- 60 - HN LYS+ 32 9.89 +/- 1.45 0.755% * 0.0299% (0.38 1.0 0.02 0.02) = 0.001% HB2 LEU 50 - HN LYS+ 32 10.97 +/- 1.91 0.363% * 0.0528% (0.68 1.0 0.02 0.02) = 0.001% HB VAL 82 - HN LYS+ 32 13.08 +/- 1.57 0.180% * 0.0713% (0.92 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LYS+ 32 14.42 +/- 2.06 0.159% * 0.0500% (0.64 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN LYS+ 32 18.19 +/- 2.91 0.075% * 0.0702% (0.90 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LYS+ 32 13.36 +/- 1.49 0.184% * 0.0273% (0.35 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 32 15.90 +/- 4.68 0.208% * 0.0112% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.91, support = 9.21, residual support = 150.8: HB2 LEU 31 - HN LYS+ 32 3.17 +/- 0.39 70.242% * 95.8510% (0.92 9.27 151.90) = 99.231% kept HB2 LEU 28 - HN LYS+ 32 5.70 +/- 0.80 14.307% * 3.4628% (0.16 1.87 7.52) = 0.730% kept HB VAL 43 - HN LYS+ 32 6.85 +/- 1.41 9.816% * 0.1762% (0.78 0.02 0.71) = 0.025% HB VAL 38 - HN LYS+ 32 9.27 +/- 0.65 3.484% * 0.2068% (0.92 0.02 0.02) = 0.011% HG3 GLN 49 - HN LYS+ 32 12.18 +/- 1.26 1.520% * 0.0470% (0.21 0.02 0.02) = 0.001% HB2 GLN 56 - HN LYS+ 32 19.85 +/- 1.34 0.315% * 0.2036% (0.90 0.02 0.02) = 0.001% HG3 GLN 56 - HN LYS+ 32 20.12 +/- 1.68 0.317% * 0.0526% (0.23 0.02 0.02) = 0.000% Distance limit 3.87 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 = 8.7, residual support = 163.3: HG3 LYS+ 32 - HN LYS+ 32 2.80 +/- 0.44 82.358% * 82.0296% (0.90 8.76 164.77) = 99.123% kept QG2 THR 10 - HN LYS+ 32 9.23 +/- 1.96 3.359% * 17.3705% (0.86 1.94 1.84) = 0.856% kept HG3 LYS+ 20 - HN LYS+ 32 10.98 +/- 1.99 3.023% * 0.1835% (0.88 0.02 0.02) = 0.008% QG2 THR 11 - HN LYS+ 32 10.75 +/- 2.17 2.370% * 0.1922% (0.93 0.02 0.02) = 0.007% HB3 LYS+ 20 - HN LYS+ 32 10.03 +/- 1.80 3.032% * 0.0728% (0.35 0.02 0.02) = 0.003% HB3 LEU 68 - HN LYS+ 32 9.54 +/- 1.56 3.066% * 0.0299% (0.14 0.02 0.02) = 0.001% QG2 THR 14 - HN LYS+ 32 13.46 +/- 2.70 1.168% * 0.0432% (0.21 0.02 0.02) = 0.001% QG2 THR 2 - HN LYS+ 32 15.26 +/- 1.36 0.681% * 0.0484% (0.23 0.02 0.02) = 0.000% HG3 ARG+ 78 - HN LYS+ 32 14.81 +/- 2.73 0.944% * 0.0299% (0.14 0.02 0.02) = 0.000% Distance limit 4.01 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 = 8.84, residual support = 164.8: O HA LYS+ 32 - HN LYS+ 32 2.81 +/- 0.06 97.608% * 99.8705% (0.93 10.0 8.84 164.77) = 99.998% kept HA ALA 24 - HN LYS+ 32 10.76 +/- 1.36 2.001% * 0.0607% (0.57 1.0 0.02 0.02) = 0.001% HD3 PRO 17 - HN LYS+ 32 18.65 +/- 2.54 0.391% * 0.0688% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.788, support = 8.7, residual support = 135.3: HB3 LEU 31 - HN LYS+ 32 3.81 +/- 0.61 44.525% * 77.0105% (0.78 9.71 151.90) = 87.923% kept HG12 ILE 48 - HN LYS+ 32 4.91 +/- 2.30 35.522% * 11.9102% (0.90 1.30 16.32) = 10.848% kept QG2 THR 10 - HN LYS+ 32 9.23 +/- 1.96 4.768% * 7.6070% (0.38 1.94 1.84) = 0.930% kept HG13 ILE 79 - HN LYS+ 32 9.99 +/- 1.95 3.878% * 2.7186% (0.45 0.59 0.29) = 0.270% kept QG LYS+ 92 - HN LYS+ 32 16.44 +/- 3.99 1.821% * 0.1861% (0.92 0.02 0.02) = 0.009% QG LYS+ 21 - HN LYS+ 32 11.91 +/- 0.97 1.740% * 0.1796% (0.88 0.02 0.02) = 0.008% HB3 LYS+ 21 - HN LYS+ 32 12.75 +/- 1.45 1.470% * 0.1228% (0.60 0.02 0.02) = 0.005% HG2 LYS+ 20 - HN LYS+ 32 9.84 +/- 1.87 4.105% * 0.0293% (0.14 0.02 0.02) = 0.003% QG LYS+ 99 - HN LYS+ 32 17.96 +/- 5.00 0.858% * 0.0924% (0.45 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN LYS+ 32 13.99 +/- 1.76 1.125% * 0.0653% (0.32 0.02 0.02) = 0.002% QB ALA 116 - HN LYS+ 32 46.61 +/-12.17 0.188% * 0.0781% (0.38 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.02 A, kept. Peak 830 (7.67, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.926, support = 9.61, residual support = 53.6: T HN LYS+ 33 - HN LYS+ 32 2.60 +/- 0.18 97.335% * 99.9010% (0.93 10.00 9.61 53.62) = 99.999% kept HN GLY 72 - HN LYS+ 32 11.93 +/- 1.99 1.309% * 0.0611% (0.57 1.00 0.02 0.02) = 0.001% HN VAL 73 - HN LYS+ 32 11.63 +/- 2.17 1.355% * 0.0378% (0.35 1.00 0.02 0.02) = 0.001% Distance limit 3.94 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 = 11.1, residual support = 151.9: T HN LEU 31 - HN LYS+ 32 2.77 +/- 0.20 91.501% * 99.1331% (0.71 10.00 11.12 151.90) = 99.990% kept HN GLY 64 - HN LYS+ 32 8.27 +/- 0.72 3.843% * 0.1039% (0.75 1.00 0.02 0.02) = 0.004% HN MET 96 - HN LYS+ 32 17.99 +/- 6.03 1.469% * 0.1286% (0.93 1.00 0.02 0.02) = 0.002% HN LYS+ 99 - HN LYS+ 32 18.84 +/- 5.24 0.649% * 0.1297% (0.93 1.00 0.02 0.02) = 0.001% HN GLY 86 - HN LYS+ 32 14.83 +/- 1.61 0.716% * 0.1039% (0.75 1.00 0.02 0.02) = 0.001% HN GLY 87 - HN LYS+ 32 15.79 +/- 1.74 0.622% * 0.1083% (0.78 1.00 0.02 0.02) = 0.001% HN GLY 108 - HN LYS+ 32 33.97 +/-10.02 0.405% * 0.1297% (0.93 1.00 0.02 0.02) = 0.001% HN TYR 107 - HN LYS+ 32 31.46 +/- 9.22 0.628% * 0.0734% (0.53 1.00 0.02 0.02) = 0.001% HN SER 113 - HN LYS+ 32 47.19 +/-12.19 0.100% * 0.0533% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 116 - HN LYS+ 32 55.20 +/-14.33 0.066% * 0.0361% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.924, support = 4.06, residual support = 8.15: HA ASN 29 - HN LYS+ 32 4.05 +/- 0.30 72.988% * 96.8162% (0.93 4.07 8.16) = 99.810% kept HB2 SER 67 - HN LYS+ 32 11.26 +/- 1.49 5.154% * 1.1901% (0.57 0.08 0.02) = 0.087% HA ALA 65 - HN LYS+ 32 9.34 +/- 1.05 7.683% * 0.4163% (0.81 0.02 0.02) = 0.045% HA LYS+ 66 - HN LYS+ 32 11.28 +/- 0.87 3.901% * 0.4632% (0.90 0.02 0.02) = 0.026% HA LYS+ 69 - HN LYS+ 32 12.96 +/- 1.51 2.471% * 0.4430% (0.86 0.02 0.02) = 0.015% HA ASP- 75 - HN LYS+ 32 14.80 +/- 1.79 1.654% * 0.2525% (0.49 0.02 0.02) = 0.006% HA SER 95 - HN LYS+ 32 18.35 +/- 5.68 2.425% * 0.1637% (0.32 0.02 0.02) = 0.006% HA VAL 4 - HN LYS+ 32 12.28 +/- 1.14 3.019% * 0.1068% (0.21 0.02 0.02) = 0.005% HA ASP- 55 - HN LYS+ 32 19.80 +/- 2.03 0.705% * 0.1481% (0.29 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.01 A, kept. Peak 834 (0.66, 8.74, 117.35 ppm): 4 chemical-shift based assignments, quality = 0.925, support = 9.28, residual support = 121.6: QD1 LEU 31 - HN LYS+ 32 3.06 +/- 0.99 59.601% * 65.1723% (0.93 10.43 151.90) = 77.697% kept QD1 ILE 48 - HN LYS+ 32 4.57 +/- 1.59 34.519% * 31.9980% (0.90 5.31 16.32) = 22.094% kept QG2 THR 10 - HN LYS+ 32 9.23 +/- 1.96 3.703% * 2.7985% (0.22 1.94 1.84) = 0.207% kept QG1 VAL 4 - HN LYS+ 32 10.17 +/- 1.05 2.177% * 0.0312% (0.23 0.02 0.02) = 0.001% Distance limit 4.30 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 = 0.418, support = 8.7, residual support = 151.8: O HA LEU 31 - HN LYS+ 32 3.61 +/- 0.03 74.171% * 99.0638% (0.42 10.0 8.70 151.90) = 99.946% kept HA1 GLY 64 - HN LYS+ 32 6.81 +/- 0.68 12.025% * 0.2205% (0.93 1.0 0.02 0.02) = 0.036% QB SER 103 - HN LYS+ 32 22.03 +/- 5.56 3.435% * 0.2132% (0.90 1.0 0.02 0.02) = 0.010% QB SER 95 - HN LYS+ 32 15.90 +/- 5.47 5.359% * 0.0437% (0.18 1.0 0.02 0.02) = 0.003% HD2 PRO 17 - HN LYS+ 32 18.58 +/- 2.54 0.624% * 0.2040% (0.86 1.0 0.02 0.02) = 0.002% HB THR 41 - HN LYS+ 32 12.31 +/- 1.53 2.308% * 0.0437% (0.18 1.0 0.02 0.02) = 0.001% HA VAL 39 - HN LYS+ 32 12.80 +/- 1.03 1.854% * 0.0341% (0.14 1.0 0.02 0.02) = 0.001% QB SER 113 - HN LYS+ 32 42.43 +/-11.46 0.225% * 0.1769% (0.75 1.0 0.02 0.02) = 0.001% Distance limit 4.74 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 = 0.02, residual support = 0.02: HG LEU 7 - HN LYS+ 32 11.88 +/- 2.27 37.739% * 19.2025% (0.23 0.02 0.02) = 39.121% kept QD LYS+ 99 - HN LYS+ 32 17.55 +/- 5.29 16.890% * 31.6596% (0.38 0.02 0.02) = 28.866% kept HB VAL 4 - HN LYS+ 32 13.12 +/- 1.41 27.950% * 11.8822% (0.14 0.02 0.02) = 17.928% kept QD LYS+ 109 - HN LYS+ 32 33.06 +/-10.67 14.899% * 13.4868% (0.16 0.02 0.02) = 10.847% kept QB LYS+ 118 - HN LYS+ 32 54.73 +/-13.69 2.523% * 23.7688% (0.29 0.02 0.02) = 3.237% kept Distance limit 4.28 A violated in 20 structures by 5.93 A, eliminated. Peak unassigned. Peak 837 (2.96, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.391, support = 6.55, residual support = 122.8: HE2 LYS+ 32 - HN LYS+ 32 4.46 +/- 0.27 49.052% * 47.8659% (0.35 7.86 164.77) = 68.016% kept HE2 LYS+ 33 - HN LYS+ 32 6.02 +/- 1.13 25.645% * 26.9873% (0.32 4.88 53.62) = 20.049% kept HG2 MET 26 - HN LYS+ 32 6.91 +/- 1.29 17.055% * 24.0795% (0.75 1.85 0.18) = 11.897% kept HB3 PHE 91 - HN LYS+ 32 16.76 +/- 3.53 1.930% * 0.2355% (0.68 0.02 0.02) = 0.013% HE3 LYS+ 58 - HN LYS+ 32 15.79 +/- 3.14 2.573% * 0.1106% (0.32 0.02 0.02) = 0.008% HB2 PHE 51 - HN LYS+ 32 15.63 +/- 2.14 1.328% * 0.1836% (0.53 0.02 0.02) = 0.007% HB3 TYR 107 - HN LYS+ 32 32.43 +/- 9.32 0.914% * 0.1967% (0.57 0.02 0.02) = 0.005% HB2 ASP- 55 - HN LYS+ 32 22.10 +/- 1.90 0.449% * 0.2909% (0.84 0.02 0.02) = 0.004% HB2 ASP- 52 - HN LYS+ 32 16.45 +/- 1.48 1.053% * 0.0500% (0.14 0.02 0.02) = 0.002% Distance limit 5.01 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 = 0.776, support = 4.99, residual support = 7.46: HA LEU 28 - HN LYS+ 32 3.73 +/- 0.91 85.391% * 94.6592% (0.78 5.02 7.52) = 99.215% kept HA GLU- 36 - HN LYS+ 32 8.23 +/- 0.85 12.298% * 5.1714% (0.32 0.67 0.02) = 0.781% kept QA GLY 87 - HN LYS+ 32 15.12 +/- 2.03 2.311% * 0.1694% (0.35 0.02 0.02) = 0.005% Distance limit 4.83 A violated in 0 structures by 0.07 A, kept. Peak 839 (0.84, 8.74, 117.35 ppm): 12 chemical-shift based assignments, quality = 0.794, support = 0.961, residual support = 0.482: QG2 ILE 79 - HN LYS+ 32 6.88 +/- 2.00 15.253% * 18.3049% (0.90 0.75 0.29) = 29.232% kept QG2 THR 10 - HN LYS+ 32 9.23 +/- 1.96 5.766% * 34.6990% (0.66 1.94 1.84) = 20.946% kept QG2 ILE 9 - HN LYS+ 32 9.20 +/- 3.15 8.901% * 18.2026% (0.90 0.75 0.02) = 16.963% kept QD1 ILE 9 - HN LYS+ 32 9.33 +/- 2.78 9.098% * 17.3702% (0.84 0.77 0.02) = 16.545% kept QD1 LEU 68 - HN LYS+ 32 6.67 +/- 1.47 15.716% * 8.9874% (0.60 0.55 0.02) = 14.788% kept QG2 VAL 39 - HN LYS+ 32 10.05 +/- 1.34 6.800% * 0.4958% (0.92 0.02 0.02) = 0.353% kept QG2 VAL 84 - HN LYS+ 32 8.80 +/- 1.18 6.217% * 0.4958% (0.92 0.02 0.02) = 0.323% kept HG LEU 71 - HN LYS+ 32 9.47 +/- 1.77 6.284% * 0.4387% (0.81 0.02 0.02) = 0.289% kept QG1 VAL 84 - HN LYS+ 32 9.65 +/- 1.01 4.435% * 0.4785% (0.88 0.02 0.02) = 0.222% kept QD2 LEU 37 - HN LYS+ 32 9.57 +/- 1.25 5.112% * 0.2864% (0.53 0.02 0.02) = 0.153% kept QD2 LEU 61 - HN LYS+ 32 8.41 +/- 2.19 12.796% * 0.1001% (0.18 0.02 0.02) = 0.134% kept QD1 LEU 50 - HN LYS+ 32 10.87 +/- 1.67 3.623% * 0.1406% (0.26 0.02 0.02) = 0.053% Distance limit 4.68 A violated in 0 structures by 0.35 A, kept. Peak 840 (1.90, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.894, support = 6.89, residual support = 115.1: O HB3 LYS+ 33 - HN LYS+ 33 2.26 +/- 0.31 92.983% * 99.5081% (0.89 10.0 6.89 115.12) = 99.996% kept HB VAL 39 - HN LYS+ 33 9.76 +/- 1.17 2.907% * 0.0413% (0.37 1.0 0.02 0.02) = 0.001% QB GLU- 94 - HN LYS+ 33 16.00 +/- 4.88 0.944% * 0.0767% (0.69 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN LYS+ 33 13.41 +/- 1.13 0.521% * 0.0871% (0.78 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN LYS+ 33 19.35 +/- 5.88 0.559% * 0.0649% (0.58 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LYS+ 33 15.78 +/- 5.47 0.999% * 0.0279% (0.25 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LYS+ 33 17.27 +/- 1.25 0.273% * 0.0767% (0.69 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 33 15.92 +/- 2.19 0.357% * 0.0489% (0.44 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN LYS+ 33 22.01 +/- 1.22 0.127% * 0.0528% (0.47 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - HN LYS+ 33 16.63 +/- 1.66 0.330% * 0.0155% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.10 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 = 6.68, residual support = 115.1: O HA LYS+ 33 - HN LYS+ 33 2.82 +/- 0.06 77.873% * 99.5023% (0.90 10.0 6.68 115.12) = 99.988% kept HB3 SER 27 - HN LYS+ 33 6.48 +/- 0.75 7.157% * 0.0485% (0.44 1.0 0.02 0.02) = 0.004% HA VAL 38 - HN LYS+ 33 10.50 +/- 0.77 1.618% * 0.0977% (0.88 1.0 0.02 0.02) = 0.002% HA LEU 68 - HN LYS+ 33 10.96 +/- 1.20 1.479% * 0.0685% (0.62 1.0 0.02 0.02) = 0.001% HB3 SER 45 - HN LYS+ 33 11.96 +/- 1.87 1.228% * 0.0685% (0.62 1.0 0.02 0.02) = 0.001% HB3 SER 67 - HN LYS+ 33 13.03 +/- 1.62 1.033% * 0.0565% (0.51 1.0 0.02 0.02) = 0.001% HD3 PRO 23 - HN LYS+ 33 8.26 +/- 0.97 3.730% * 0.0135% (0.12 1.0 0.02 0.02) = 0.001% QB SER 95 - HN LYS+ 33 16.19 +/- 5.57 1.955% * 0.0249% (0.22 1.0 0.02 0.02) = 0.001% HB THR 41 - HN LYS+ 33 10.61 +/- 1.51 1.868% * 0.0249% (0.22 1.0 0.02 0.02) = 0.001% HA VAL 39 - HN LYS+ 33 11.78 +/- 1.06 1.393% * 0.0308% (0.28 1.0 0.02 0.02) = 0.001% HA1 GLY 108 - HN LYS+ 33 34.58 +/- 9.89 0.367% * 0.0485% (0.44 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN LYS+ 33 18.53 +/- 1.48 0.297% * 0.0154% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.55 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 = 9.61, residual support = 53.6: T HN LYS+ 32 - HN LYS+ 33 2.60 +/- 0.18 99.095% * 99.8967% (0.87 10.00 9.61 53.62) = 99.999% kept HN LYS+ 20 - HN LYS+ 33 12.85 +/- 1.52 0.905% * 0.1033% (0.90 1.00 0.02 0.02) = 0.001% Distance limit 3.77 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 = 0.73, support = 6.65, residual support = 89.5: QG LYS+ 33 - HN LYS+ 33 3.66 +/- 0.52 39.722% * 62.7327% (0.83 7.41 115.12) = 58.662% kept QD LYS+ 32 - HN LYS+ 33 3.26 +/- 0.89 52.386% * 33.2933% (0.58 5.61 53.62) = 41.059% kept HB3 ARG+ 47 - HN LYS+ 33 11.27 +/- 1.95 3.284% * 3.4483% (0.88 0.38 0.02) = 0.267% kept HG12 ILE 9 - HN LYS+ 33 12.24 +/- 2.84 1.518% * 0.1817% (0.89 0.02 0.02) = 0.006% QD LYS+ 21 - HN LYS+ 33 12.25 +/- 1.51 1.516% * 0.0754% (0.37 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN LYS+ 33 16.17 +/- 1.57 0.536% * 0.1610% (0.79 0.02 0.02) = 0.002% HB2 LYS+ 21 - HN LYS+ 33 13.17 +/- 1.30 0.964% * 0.0754% (0.37 0.02 0.02) = 0.002% QD LYS+ 118 - HN LYS+ 33 55.91 +/-14.40 0.075% * 0.0321% (0.16 0.02 0.02) = 0.000% Distance limit 3.74 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 = 7.46, residual support = 53.6: O HA LYS+ 32 - HN LYS+ 33 3.55 +/- 0.06 96.891% * 99.9028% (0.83 10.0 7.46 53.62) = 99.999% kept HA ALA 24 - HN LYS+ 33 12.34 +/- 1.01 2.435% * 0.0445% (0.37 1.0 0.02 0.02) = 0.001% HD3 PRO 17 - HN LYS+ 33 19.33 +/- 2.25 0.674% * 0.0527% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.766, support = 1.31, residual support = 1.34: QG2 THR 10 - HN LYS+ 33 9.87 +/- 1.87 11.568% * 93.1527% (0.90 1.50 1.24) = 82.164% kept QG1 VAL 43 - HN LYS+ 33 5.17 +/- 1.46 45.745% * 4.7419% (0.14 0.49 1.95) = 16.539% kept QG2 THR 62 - HN LYS+ 33 10.76 +/- 1.09 6.851% * 0.8059% (0.58 0.02 0.02) = 0.421% kept QG1 VAL 38 - HN LYS+ 33 8.50 +/- 0.90 14.009% * 0.2773% (0.20 0.02 0.02) = 0.296% kept QG2 THR 106 - HN LYS+ 33 25.39 +/- 8.02 8.107% * 0.4675% (0.34 0.02 0.02) = 0.289% kept QD2 LEU 71 - HN LYS+ 33 9.72 +/- 1.34 10.256% * 0.2773% (0.20 0.02 0.02) = 0.217% kept HB3 LEU 50 - HN LYS+ 33 13.40 +/- 1.35 3.464% * 0.2773% (0.20 0.02 0.02) = 0.073% Distance limit 3.93 A violated in 9 structures by 1.17 A, kept. Peak 847 (4.38, 7.67, 117.33 ppm): 9 chemical-shift based assignments, quality = 0.884, support = 6.29, residual support = 17.9: HA ASP- 30 - HN LYS+ 33 3.32 +/- 0.30 86.810% * 98.5562% (0.88 6.29 17.88) = 99.979% kept HA ARG+ 110 - HN LYS+ 33 39.31 +/-11.22 1.722% * 0.3087% (0.87 0.02 0.02) = 0.006% HA VAL 4 - HN LYS+ 33 13.26 +/- 1.06 1.615% * 0.1683% (0.47 0.02 0.02) = 0.003% HB THR 42 - HN LYS+ 33 9.70 +/- 1.64 4.704% * 0.0560% (0.16 0.02 0.02) = 0.003% HA ASP- 70 - HN LYS+ 33 16.14 +/- 0.72 0.846% * 0.3026% (0.85 0.02 0.02) = 0.003% HA LYS+ 58 - HN LYS+ 33 18.05 +/- 1.60 0.640% * 0.2774% (0.78 0.02 0.02) = 0.002% HA1 GLY 59 - HN LYS+ 33 15.28 +/- 2.07 1.257% * 0.1315% (0.37 0.02 0.02) = 0.002% HB2 SER 67 - HN LYS+ 33 12.82 +/- 1.29 2.034% * 0.0560% (0.16 0.02 0.02) = 0.001% HA GLN 56 - HN LYS+ 33 21.01 +/- 1.14 0.372% * 0.1434% (0.40 0.02 0.02) = 0.001% Distance limit 3.83 A violated in 0 structures by 0.01 A, kept. Peak 848 (1.66, 7.67, 117.33 ppm): 8 chemical-shift based assignments, quality = 0.667, support = 0.02, residual support = 0.02: HB2 LEU 7 - HN LYS+ 33 11.89 +/- 1.53 23.074% * 14.8342% (0.62 0.02 0.02) = 28.270% kept QD LYS+ 99 - HN LYS+ 33 17.44 +/- 5.85 15.059% * 21.1680% (0.88 0.02 0.02) = 26.328% kept HG LEU 7 - HN LYS+ 33 13.36 +/- 1.56 16.366% * 18.7326% (0.78 0.02 0.02) = 25.321% kept HB2 ARG+ 47 - HN LYS+ 33 11.31 +/- 1.66 26.545% * 3.7820% (0.16 0.02 0.02) = 8.292% kept QD LYS+ 92 - HN LYS+ 33 17.01 +/- 4.46 15.521% * 6.0044% (0.25 0.02 0.02) = 7.697% kept QB LYS+ 118 - HN LYS+ 33 54.29 +/-13.62 1.871% * 19.9352% (0.83 0.02 0.02) = 3.081% kept QD LYS+ 119 - HN LYS+ 33 58.54 +/-12.85 0.820% * 8.8782% (0.37 0.02 0.02) = 0.601% kept QD LYS+ 120 - HN LYS+ 33 62.07 +/-13.68 0.744% * 6.6654% (0.28 0.02 0.02) = 0.410% kept Distance limit 4.29 A violated in 19 structures by 5.00 A, eliminated. Peak unassigned. Peak 849 (2.93, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.715, support = 5.87, residual support = 93.6: HE2 LYS+ 33 - HN LYS+ 33 4.18 +/- 1.00 48.591% * 67.5790% (0.75 6.45 115.12) = 77.932% kept HB2 ASP- 30 - HN LYS+ 33 5.16 +/- 0.26 29.812% * 31.1043% (0.58 3.83 17.88) = 22.007% kept HG2 MET 26 - HN LYS+ 33 7.42 +/- 1.23 12.897% * 0.0942% (0.34 0.02 0.02) = 0.029% HB2 ASP- 63 - HN LYS+ 33 11.68 +/- 0.80 2.470% * 0.1623% (0.58 0.02 0.02) = 0.010% HE3 LYS+ 58 - HN LYS+ 33 18.04 +/- 3.18 1.209% * 0.2095% (0.75 0.02 0.02) = 0.006% HB2 ASP- 70 - HN LYS+ 33 14.43 +/- 0.70 1.318% * 0.1623% (0.58 0.02 0.02) = 0.005% HB3 TYR 107 - HN LYS+ 33 32.01 +/- 9.21 1.166% * 0.1420% (0.51 0.02 0.02) = 0.004% HB2 PHE 51 - HN LYS+ 33 17.53 +/- 1.75 0.817% * 0.1522% (0.55 0.02 0.02) = 0.003% HB3 PHE 16 - HN LYS+ 33 20.01 +/- 2.27 0.515% * 0.1917% (0.69 0.02 0.02) = 0.002% HD3 ARG+ 74 - HN LYS+ 33 18.85 +/- 1.55 0.619% * 0.0942% (0.34 0.02 0.02) = 0.001% HB2 ASP- 55 - HN LYS+ 33 24.03 +/- 1.79 0.315% * 0.0697% (0.25 0.02 0.02) = 0.001% HB2 ASP- 54 - HN LYS+ 33 24.78 +/- 1.37 0.271% * 0.0387% (0.14 0.02 0.02) = 0.000% Distance limit 4.84 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 = 0.666, support = 6.06, residual support = 13.3: HN LEU 35 - HN LYS+ 33 4.00 +/- 0.31 49.448% * 65.4263% (0.78 6.02 12.11) = 74.941% kept HN ASP- 30 - HN LYS+ 33 4.49 +/- 0.33 36.510% * 27.8434% (0.31 6.52 17.88) = 23.547% kept HN ASP- 44 - HN LYS+ 33 7.56 +/- 1.85 10.631% * 6.0708% (0.47 0.92 0.16) = 1.495% kept HN LYS+ 92 - HN LYS+ 33 18.14 +/- 4.36 2.388% * 0.2172% (0.78 0.02 0.02) = 0.012% HN PHE 91 - HN LYS+ 33 18.26 +/- 2.97 0.848% * 0.2005% (0.72 0.02 0.02) = 0.004% HN VAL 114 - HN LYS+ 33 49.08 +/-13.30 0.175% * 0.2417% (0.87 0.02 0.02) = 0.001% Distance limit 4.91 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 = 0.339, support = 4.72, residual support = 27.4: HB3 LYS+ 34 - HN LYS+ 33 4.49 +/- 0.36 54.522% * 76.7247% (0.34 4.79 27.90) = 98.374% kept HG3 GLN 49 - HN LYS+ 33 13.93 +/- 1.35 2.084% * 13.1078% (0.72 0.38 0.02) = 0.642% kept HB ILE 9 - HN LYS+ 33 11.97 +/- 2.87 4.830% * 4.1382% (0.22 0.39 0.02) = 0.470% kept HG3 MET 46 - HN LYS+ 33 8.65 +/- 2.65 16.624% * 0.3825% (0.40 0.02 0.02) = 0.150% kept HB ILE 79 - HN LYS+ 33 11.30 +/- 1.87 5.015% * 0.8071% (0.85 0.02 0.02) = 0.095% QB MET 18 - HN LYS+ 33 12.47 +/- 1.95 3.328% * 0.8513% (0.90 0.02 0.02) = 0.067% HB VAL 97 - HN LYS+ 33 18.56 +/- 6.41 2.916% * 0.8363% (0.88 0.02 0.02) = 0.057% QG MET 96 - HN LYS+ 33 17.13 +/- 6.19 2.829% * 0.8071% (0.85 0.02 0.02) = 0.054% QB LYS+ 99 - HN LYS+ 33 17.39 +/- 5.58 2.348% * 0.8071% (0.85 0.02 0.02) = 0.045% HG3 GLU- 60 - HN LYS+ 33 13.03 +/- 1.24 2.538% * 0.5520% (0.58 0.02 0.02) = 0.033% QG MET 102 - HN LYS+ 33 20.63 +/- 6.50 2.801% * 0.1494% (0.16 0.02 0.02) = 0.010% HB VAL 114 - HN LYS+ 33 50.27 +/-13.17 0.164% * 0.8363% (0.88 0.02 0.02) = 0.003% Distance limit 4.13 A violated in 0 structures by 0.32 A, kept. Peak 853 (2.14, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.217, support = 4.56, residual support = 23.2: HB2 LYS+ 34 - HN LYS+ 33 5.70 +/- 0.46 40.989% * 67.3796% (0.20 5.38 27.90) = 80.979% kept HB ILE 48 - HN LYS+ 33 8.18 +/- 1.19 15.949% * 27.8823% (0.34 1.32 2.66) = 13.039% kept HB2 GLU- 36 - HN LYS+ 33 5.79 +/- 1.29 43.061% * 4.7382% (0.18 0.43 3.73) = 5.982% kept Distance limit 4.67 A violated in 0 structures by 0.23 A, kept. Peak 855 (2.08, 8.32, 117.31 ppm): 6 chemical-shift based assignments, quality = 0.562, support = 5.71, residual support = 232.8: O HB2 GLN 56 - HN GLN 56 3.76 +/- 0.21 39.006% * 70.8360% (0.52 10.0 5.08 232.83) = 61.592% kept HG3 GLN 56 - HN GLN 56 3.10 +/- 0.75 59.785% * 28.8188% (0.63 1.0 6.71 232.83) = 38.406% kept HB2 LEU 28 - HN GLN 56 17.25 +/- 2.21 0.467% * 0.0708% (0.52 1.0 0.02 0.02) = 0.001% HB2 LEU 31 - HN GLN 56 17.94 +/- 1.37 0.339% * 0.0759% (0.56 1.0 0.02 0.02) = 0.001% HB VAL 43 - HN GLN 56 20.92 +/- 1.75 0.203% * 0.1226% (0.90 1.0 0.02 0.02) = 0.001% HB VAL 38 - HN GLN 56 21.94 +/- 1.89 0.199% * 0.0759% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.03 A, kept. Peak 856 (1.93, 8.32, 117.31 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 6.22, residual support = 232.8: O HB3 GLN 56 - HN GLN 56 2.96 +/- 0.47 83.771% * 99.6415% (0.82 10.0 6.22 232.83) = 99.985% kept QB GLU- 94 - HN GLN 56 19.91 +/- 6.47 10.876% * 0.0763% (0.63 1.0 0.02 0.02) = 0.010% HB2 LEU 71 - HN GLN 56 12.86 +/- 3.32 3.516% * 0.0763% (0.63 1.0 0.02 0.02) = 0.003% HB2 LYS+ 66 - HN GLN 56 17.96 +/- 4.14 1.040% * 0.0629% (0.52 1.0 0.02 0.02) = 0.001% HB3 GLU- 19 - HN GLN 56 17.79 +/- 2.61 0.590% * 0.1051% (0.87 1.0 0.02 0.02) = 0.001% HB3 LYS+ 33 - HN GLN 56 22.90 +/- 1.16 0.208% * 0.0379% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 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 = 0.744, support = 4.12, residual support = 19.4: HB2 PHE 51 - HN GLN 56 4.60 +/- 1.02 37.519% * 50.3097% (0.87 4.02 24.23) = 50.383% kept HB2 ASP- 55 - HN GLN 56 4.16 +/- 0.14 44.318% * 38.6818% (0.59 4.52 15.57) = 45.759% kept HE3 LYS+ 58 - HN GLN 56 7.67 +/- 1.81 14.437% * 9.9783% (0.91 0.76 1.77) = 3.845% kept HB3 TYR 107 - HN GLN 56 38.49 +/-13.23 0.502% * 0.2442% (0.85 0.02 0.02) = 0.003% HG2 MET 26 - HN GLN 56 19.87 +/- 2.66 0.475% * 0.2021% (0.70 0.02 0.02) = 0.003% HB3 PHE 16 - HN GLN 56 17.88 +/- 2.59 0.663% * 0.0993% (0.34 0.02 0.02) = 0.002% HE2 LYS+ 33 - HN GLN 56 23.72 +/- 1.58 0.246% * 0.2639% (0.91 0.02 0.02) = 0.002% HB2 ASP- 70 - HN GLN 56 16.66 +/- 2.94 0.828% * 0.0735% (0.25 0.02 0.02) = 0.002% HB2 ASP- 63 - HN GLN 56 17.02 +/- 2.15 0.682% * 0.0735% (0.25 0.02 0.02) = 0.001% HB2 ASP- 30 - HN GLN 56 21.39 +/- 1.84 0.328% * 0.0735% (0.25 0.02 0.02) = 0.001% Distance limit 4.34 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 = 6.73, residual support = 232.3: O HA GLN 56 - HN GLN 56 2.89 +/- 0.04 86.773% * 91.5390% (0.67 10.0 6.74 232.83) = 99.784% kept HA1 GLY 59 - HN GLN 56 10.05 +/- 0.35 2.075% * 7.8856% (0.70 1.0 1.64 0.12) = 0.206% kept HA SER 113 - HN GLN 56 52.74 +/-17.06 3.270% * 0.1258% (0.91 1.0 0.02 0.02) = 0.005% HA TYR 77 - HN GLN 56 8.28 +/- 1.23 5.491% * 0.0350% (0.25 1.0 0.02 0.02) = 0.002% HA SER 103 - HN GLN 56 30.85 +/-10.04 0.789% * 0.1217% (0.88 1.0 0.02 0.02) = 0.001% HA TYR 107 - HN GLN 56 38.44 +/-13.38 0.475% * 0.1192% (0.87 1.0 0.02 0.02) = 0.001% HA ASP- 70 - HN GLN 56 15.00 +/- 2.54 0.771% * 0.0281% (0.20 1.0 0.02 0.02) = 0.000% HB THR 42 - HN GLN 56 24.17 +/- 2.22 0.166% * 0.1236% (0.90 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN GLN 56 22.55 +/- 1.43 0.191% * 0.0221% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.23 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 = 6.54, residual support = 232.8: HG2 GLN 56 - HN GLN 56 3.65 +/- 0.46 97.367% * 99.8446% (0.56 6.54 232.83) = 99.996% kept HG2 GLU- 60 - HN GLN 56 13.13 +/- 1.19 2.633% * 0.1554% (0.28 0.02 0.02) = 0.004% Distance limit 3.97 A violated in 0 structures by 0.03 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 9.89 +/- 0.50 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Distance limit 4.12 A violated in 20 structures by 5.78 A, eliminated. Peak unassigned. Peak 862 (2.70, 8.32, 117.31 ppm): 3 chemical-shift based assignments, quality = 0.766, support = 3.97, residual support = 24.2: HB3 PHE 51 - HN GLN 56 3.97 +/- 0.77 91.970% * 98.9935% (0.77 3.97 24.23) = 99.948% kept HB2 ASP- 93 - HN GLN 56 22.59 +/- 6.78 7.569% * 0.5961% (0.91 0.02 0.02) = 0.050% HB2 ASP- 44 - HN GLN 56 25.02 +/- 0.74 0.461% * 0.4104% (0.63 0.02 0.02) = 0.002% Distance limit 4.56 A violated in 0 structures by 0.09 A, kept. Peak 865 (5.14, 8.32, 117.31 ppm): 4 chemical-shift based assignments, quality = 0.917, support = 4.25, residual support = 24.2: HA PHE 51 - HN GLN 56 3.70 +/- 0.44 95.213% * 99.4137% (0.92 4.25 24.23) = 99.988% kept HA LEU 7 - HN GLN 56 12.75 +/- 1.44 2.847% * 0.2839% (0.56 0.02 0.02) = 0.009% HA THR 11 - HN GLN 56 16.87 +/- 1.69 1.127% * 0.2098% (0.41 0.02 0.02) = 0.002% HA MET 46 - HN GLN 56 18.63 +/- 0.96 0.814% * 0.0926% (0.18 0.02 0.02) = 0.001% Distance limit 4.82 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 = 5.89, residual support = 24.2: QD PHE 51 - HN GLN 56 3.85 +/- 0.46 96.739% * 99.5963% (0.77 5.89 24.23) = 99.986% kept QD TYR 5 - HN GLN 56 12.93 +/- 1.25 3.261% * 0.4037% (0.91 0.02 0.02) = 0.014% Distance limit 4.79 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 = 0.886, support = 5.2, residual support = 222.3: HE21 GLN 56 - HN GLN 56 4.24 +/- 0.61 86.417% * 54.0017% (0.88 1.00 5.43 232.83) = 95.460% kept T HN ASP- 75 - HN GLN 56 12.33 +/- 1.56 4.873% * 45.1002% (0.92 10.00 0.44 0.02) = 4.496% kept HN TYR 77 - HN GLN 56 10.59 +/- 1.23 7.778% * 0.1950% (0.87 1.00 0.02 0.02) = 0.031% T HD21 ASN 88 - HN GLN 56 20.81 +/- 2.70 0.931% * 0.7032% (0.31 10.00 0.02 0.02) = 0.013% Distance limit 5.06 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 = 0.733, support = 0.02, residual support = 0.02: HD2 PRO 17 - HN GLN 56 15.14 +/- 2.88 35.740% * 16.8335% (0.63 0.02 0.02) = 31.308% kept HA1 GLY 64 - HN GLN 56 19.48 +/- 1.93 19.185% * 22.6221% (0.85 0.02 0.02) = 22.585% kept HA LEU 31 - HN GLN 56 19.43 +/- 1.20 18.001% * 17.7952% (0.67 0.02 0.02) = 16.670% kept QB SER 103 - HN GLN 56 27.71 +/- 8.98 16.002% * 18.7283% (0.70 0.02 0.02) = 15.596% kept QB SER 113 - HN GLN 56 46.90 +/-15.08 11.072% * 24.0209% (0.90 0.02 0.02) = 13.840% kept Distance limit 4.87 A violated in 19 structures by 7.90 A, eliminated. Peak unassigned. Peak 870 (2.62, 7.60, 117.07 ppm): 10 chemical-shift based assignments, quality = 0.392, support = 6.43, residual support = 41.7: O HB3 ASP- 75 - HN ASP- 75 2.76 +/- 0.52 82.035% * 76.6940% (0.39 10.0 6.49 42.21) = 98.334% kept HB3 ASP- 6 - HN ASP- 75 7.78 +/- 0.76 4.616% * 22.0486% (0.65 1.0 3.44 13.25) = 1.591% kept QB MET 102 - HN ASP- 75 26.05 +/- 9.02 7.289% * 0.6000% (0.69 1.0 0.09 0.02) = 0.068% HB3 ASP- 70 - HN ASP- 75 13.12 +/- 1.22 1.227% * 0.1426% (0.72 1.0 0.02 0.02) = 0.003% QB ASN 29 - HN ASP- 75 17.45 +/- 1.26 0.489% * 0.1426% (0.72 1.0 0.02 0.02) = 0.001% QE LYS+ 99 - HN ASP- 75 24.80 +/- 7.18 0.490% * 0.1355% (0.69 1.0 0.02 0.02) = 0.001% QB ASP- 105 - HN ASP- 75 30.77 +/-10.46 2.452% * 0.0252% (0.13 1.0 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN ASP- 75 19.37 +/- 1.87 0.379% * 0.1281% (0.65 1.0 0.02 0.02) = 0.001% HB3 HIS 80 - HN ASP- 75 14.36 +/- 0.90 0.830% * 0.0465% (0.24 1.0 0.02 0.02) = 0.001% HB3 ASP- 93 - HN ASP- 75 25.62 +/- 5.59 0.193% * 0.0369% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.05 A, kept. Peak 871 (1.40, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.936, support = 8.19, residual support = 91.8: HB2 ARG+ 74 - HN ASP- 75 2.51 +/- 0.53 92.446% * 99.1312% (0.94 8.19 91.76) = 99.991% kept HB3 LYS+ 58 - HN ASP- 75 10.03 +/- 1.24 1.918% * 0.2185% (0.85 0.02 0.02) = 0.005% HG2 LYS+ 58 - HN ASP- 75 9.41 +/- 1.49 2.284% * 0.0609% (0.24 0.02 0.02) = 0.002% QB ALA 65 - HN ASP- 75 15.78 +/- 1.38 0.546% * 0.1866% (0.72 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN ASP- 75 14.26 +/- 1.83 0.876% * 0.0916% (0.35 0.02 0.02) = 0.001% HG LEU 28 - HN ASP- 75 14.43 +/- 2.33 0.969% * 0.0544% (0.21 0.02 0.02) = 0.001% QG2 THR 10 - HN ASP- 75 14.69 +/- 1.27 0.624% * 0.0463% (0.18 0.02 0.02) = 0.000% QB ALA 13 - HN ASP- 75 19.26 +/- 1.31 0.289% * 0.0428% (0.17 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASP- 75 63.06 +/-16.89 0.047% * 0.1677% (0.65 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.02 A, kept. Peak 872 (3.34, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.874, support = 7.26, residual support = 90.5: O HA ARG+ 74 - HN ASP- 75 2.90 +/- 0.33 45.034% * 84.3640% (0.94 10.0 7.38 91.76) = 88.342% kept HD2 ARG+ 74 - HN ASP- 75 3.47 +/- 0.97 35.605% * 12.2287% (0.39 1.0 6.99 91.76) = 10.124% kept QB TYR 77 - HN ASP- 75 4.31 +/- 0.59 19.360% * 3.4073% (0.46 1.0 1.64 9.73) = 1.534% kept Distance limit 3.16 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 = 7.17, residual support = 91.8: HB3 ARG+ 74 - HN ASP- 75 3.17 +/- 0.82 100.000% *100.0000% (0.94 7.17 91.76) = 100.000% kept Distance limit 3.58 A violated in 0 structures by 0.10 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 = 8.55, residual support = 59.4: QD TYR 5 - HN ASP- 75 3.41 +/- 0.53 95.579% * 99.8244% (0.91 8.55 59.41) = 99.992% kept QD PHE 51 - HN ASP- 75 11.04 +/- 1.01 4.421% * 0.1756% (0.69 0.02 0.02) = 0.008% Distance limit 4.05 A violated in 0 structures by 0.02 A, kept. Peak 876 (6.44, 7.60, 117.07 ppm): 1 chemical-shift based assignment, quality = 0.872, support = 6.59, residual support = 59.4: QE TYR 5 - HN ASP- 75 3.77 +/- 0.78 100.000% *100.0000% (0.87 6.59 59.41) = 100.000% kept Distance limit 4.35 A violated in 0 structures by 0.12 A, kept. Peak 877 (4.33, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.912, support = 5.71, residual support = 42.2: O HA ASP- 75 - HN ASP- 75 2.84 +/- 0.11 88.926% * 99.4786% (0.91 10.0 5.71 42.21) = 99.990% kept HA LYS+ 69 - HN ASP- 75 7.55 +/- 1.40 6.516% * 0.0924% (0.85 1.0 0.02 0.02) = 0.007% HA ASP- 55 - HN ASP- 75 12.16 +/- 1.49 1.355% * 0.0825% (0.76 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN ASP- 75 15.75 +/- 0.79 0.529% * 0.0861% (0.79 1.0 0.02 0.02) = 0.001% HA ASN 29 - HN ASP- 75 18.43 +/- 1.52 0.357% * 0.0788% (0.72 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN ASP- 75 11.53 +/- 1.08 1.476% * 0.0181% (0.17 1.0 0.02 0.02) = 0.000% HA SER 95 - HN ASP- 75 25.38 +/- 6.11 0.206% * 0.0861% (0.79 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN ASP- 75 17.86 +/- 1.31 0.385% * 0.0387% (0.35 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN ASP- 75 20.20 +/- 0.67 0.250% * 0.0387% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 3.73 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 = 7.17, residual support = 91.7: HD3 ARG+ 74 - HN ASP- 75 3.39 +/- 0.71 92.273% * 98.5535% (0.93 7.17 91.76) = 99.981% kept HB2 ASP- 70 - HN ASP- 75 12.81 +/- 1.09 2.264% * 0.2246% (0.76 0.02 0.02) = 0.006% HB2 ASP- 54 - HN ASP- 75 14.49 +/- 2.27 1.838% * 0.2654% (0.89 0.02 0.02) = 0.005% HB2 ASP- 30 - HN ASP- 75 16.14 +/- 0.75 1.080% * 0.2246% (0.76 0.02 0.02) = 0.003% HB2 ASP- 63 - HN ASP- 75 16.93 +/- 1.83 1.079% * 0.2246% (0.76 0.02 0.02) = 0.003% HE3 LYS+ 33 - HN ASP- 75 20.42 +/- 2.03 0.588% * 0.2590% (0.87 0.02 0.02) = 0.002% HB3 PHE 16 - HN ASP- 75 20.46 +/- 1.44 0.541% * 0.1927% (0.65 0.02 0.02) = 0.001% HB3 TYR 100 - HN ASP- 75 28.83 +/- 7.68 0.337% * 0.0555% (0.19 0.02 0.02) = 0.000% Distance limit 4.36 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 = 0.838, support = 5.61, residual support = 21.1: T HN GLY 76 - HN ASP- 75 4.32 +/- 0.30 64.617% * 48.4179% (0.82 10.00 5.97 25.33) = 65.162% kept T HN ASP- 6 - HN ASP- 75 5.52 +/- 0.39 32.460% * 51.5263% (0.87 10.00 4.93 13.25) = 34.835% kept HN HIS 80 - HN ASP- 75 12.29 +/- 0.79 2.923% * 0.0558% (0.94 1.00 0.02 0.02) = 0.003% Distance limit 4.65 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 = 7.17, residual support = 91.7: HG2 ARG+ 74 - HN ASP- 75 3.57 +/- 0.82 91.069% * 98.9378% (0.94 7.17 91.76) = 99.983% kept HB3 LEU 57 - HN ASP- 75 15.36 +/- 0.99 1.706% * 0.2617% (0.89 0.02 0.02) = 0.005% QG2 THR 10 - HN ASP- 75 14.69 +/- 1.27 2.007% * 0.2170% (0.74 0.02 0.02) = 0.005% QG LYS+ 118 - HN ASP- 75 59.90 +/-16.99 1.802% * 0.1240% (0.42 0.02 0.02) = 0.002% QG2 THR 111 - HN ASP- 75 39.78 +/-12.85 0.677% * 0.2767% (0.94 0.02 0.02) = 0.002% HG13 ILE 48 - HN ASP- 75 14.08 +/- 2.13 2.185% * 0.0690% (0.24 0.02 0.02) = 0.002% QG2 THR 42 - HN ASP- 75 20.99 +/- 2.37 0.554% * 0.1137% (0.39 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.01 A, kept. Peak 881 (0.76, 7.60, 117.07 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 0.02, residual support = 0.02: QG2 ILE 48 - HN ASP- 75 10.59 +/- 1.80 40.599% * 24.2190% (0.61 0.02 0.02) = 39.477% kept QD1 LEU 61 - HN ASP- 75 14.60 +/- 2.69 19.256% * 37.3551% (0.94 0.02 0.02) = 28.880% kept QD2 LEU 35 - HN ASP- 75 13.12 +/- 2.26 24.309% * 21.1958% (0.53 0.02 0.02) = 20.687% kept QG2 THR 10 - HN ASP- 75 14.69 +/- 1.27 15.837% * 17.2300% (0.43 0.02 0.02) = 10.955% kept Distance limit 5.20 A violated in 20 structures by 4.32 A, eliminated. Peak unassigned. Peak 882 (4.90, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.91, support = 0.02, residual support = 0.02: HA GLU- 60 - HN ASP- 75 14.35 +/- 2.02 78.290% * 86.6072% (0.94 0.02 0.02) = 95.888% kept HA ASP- 83 - HN ASP- 75 22.63 +/- 0.86 21.710% * 13.3928% (0.15 0.02 0.02) = 4.112% kept Distance limit 5.07 A violated in 20 structures by 9.08 A, eliminated. Peak unassigned. Peak 883 (0.95, 7.60, 117.07 ppm): 5 chemical-shift based assignments, quality = 0.936, support = 7.17, residual support = 91.7: HG3 ARG+ 74 - HN ASP- 75 3.91 +/- 0.76 92.745% * 99.2919% (0.94 7.17 91.76) = 99.984% kept QG2 THR 10 - HN ASP- 75 14.69 +/- 1.27 2.377% * 0.2652% (0.90 0.02 0.02) = 0.007% HG LEU 57 - HN ASP- 75 14.84 +/- 1.07 2.173% * 0.2789% (0.94 0.02 0.02) = 0.007% QG2 VAL 43 - HN ASP- 75 16.64 +/- 1.43 1.574% * 0.0777% (0.26 0.02 0.02) = 0.001% QD1 LEU 37 - HN ASP- 75 18.27 +/- 1.85 1.131% * 0.0863% (0.29 0.02 0.02) = 0.001% Distance limit 4.74 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 = 0.936, support = 5.44, residual support = 59.4: HA TYR 5 - HN ASP- 75 4.94 +/- 0.42 87.365% * 99.7314% (0.94 5.44 59.41) = 99.961% kept HA LYS+ 21 - HN ASP- 75 9.65 +/- 0.45 12.635% * 0.2686% (0.69 0.02 0.02) = 0.039% Distance limit 5.17 A violated in 0 structures by 0.08 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 25.05 +/- 6.60 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.17 A violated in 20 structures by 20.88 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 = 4.71: O QB SER 103 - HN SER 103 2.43 +/- 0.28 95.739% * 99.5413% (0.94 10.0 1.63 4.71) = 99.996% kept HD2 PRO 17 - HN SER 103 26.34 +/- 9.60 1.958% * 0.1198% (0.92 1.0 0.02 0.02) = 0.002% QB SER 95 - HN SER 103 15.97 +/- 3.45 0.996% * 0.0340% (0.26 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HN SER 103 25.31 +/- 6.06 0.187% * 0.1180% (0.91 1.0 0.02 0.02) = 0.000% HA LEU 31 - HN SER 103 24.74 +/- 6.66 0.395% * 0.0417% (0.32 1.0 0.02 0.02) = 0.000% HB THR 41 - HN SER 103 22.67 +/- 7.51 0.363% * 0.0340% (0.26 1.0 0.02 0.02) = 0.000% QB SER 113 - HN SER 103 28.33 +/- 3.97 0.091% * 0.0840% (0.65 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN SER 103 23.45 +/- 7.70 0.271% * 0.0272% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.75 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 = 0.647, support = 1.23, residual support = 3.6: O HA SER 103 - HN SER 103 2.87 +/- 0.04 39.815% * 80.9845% (0.79 10.0 1.31 4.71) = 74.980% kept O HA MET 102 - HN SER 103 2.53 +/- 0.38 58.139% * 18.5033% (0.23 10.0 1.00 0.25) = 25.016% kept HA TYR 77 - HN SER 103 29.43 +/- 9.67 0.692% * 0.1134% (0.72 1.0 0.02 0.02) = 0.002% HA TYR 107 - HN SER 103 14.22 +/- 1.71 0.493% * 0.1287% (0.82 1.0 0.02 0.02) = 0.001% HB THR 42 - HN SER 103 21.98 +/- 6.57 0.468% * 0.0840% (0.53 1.0 0.02 0.02) = 0.001% HA GLN 56 - HN SER 103 29.61 +/- 9.11 0.205% * 0.0370% (0.23 1.0 0.02 0.02) = 0.000% HA SER 113 - HN SER 103 31.90 +/- 4.62 0.066% * 0.1078% (0.68 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN SER 103 27.01 +/- 7.01 0.123% * 0.0413% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.50 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 = 5.59, residual support = 47.2: O HA THR 42 - HN VAL 43 2.82 +/- 0.65 91.012% * 99.7341% (0.53 10.0 5.59 47.20) = 99.996% kept HA ARG+ 47 - HN VAL 43 9.20 +/- 0.94 4.560% * 0.0293% (0.15 1.0 0.02 0.02) = 0.001% HA PRO 17 - HN VAL 43 14.51 +/- 2.64 1.442% * 0.0682% (0.36 1.0 0.02 0.02) = 0.001% HA ASP- 15 - HN VAL 43 14.94 +/- 2.06 1.149% * 0.0844% (0.45 1.0 0.02 0.02) = 0.001% HA LEU 61 - HN VAL 43 13.98 +/- 2.12 1.187% * 0.0143% (0.08 1.0 0.02 0.02) = 0.000% HA SER 67 - HN VAL 43 17.20 +/- 1.55 0.593% * 0.0143% (0.08 1.0 0.02 0.02) = 0.000% HA TRP 117 - HN VAL 43 56.99 +/-13.24 0.057% * 0.0555% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.10 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 = 0.357, support = 6.59, residual support = 85.0: QG2 VAL 43 - HN VAL 43 2.34 +/- 0.67 47.113% * 39.4599% (0.36 7.48 91.26) = 59.436% kept QG1 VAL 43 - HN VAL 43 2.53 +/- 0.72 38.137% * 27.3257% (0.31 5.92 91.26) = 33.317% kept QG2 THR 41 - HN VAL 43 4.48 +/- 0.71 8.892% * 21.7026% (0.55 2.71 5.01) = 6.170% kept QG2 THR 10 - HN VAL 43 8.10 +/- 1.92 3.329% * 6.8505% (0.55 0.85 0.02) = 0.729% kept QG1 VAL 38 - HN VAL 43 7.70 +/- 1.03 2.352% * 4.6159% (0.25 1.26 3.60) = 0.347% kept QG2 THR 106 - HN VAL 43 24.50 +/- 6.63 0.177% * 0.0454% (0.15 0.02 0.02) = 0.000% Distance limit 3.18 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 = 5.88, residual support = 91.3: O HA VAL 43 - HN VAL 43 2.78 +/- 0.07 99.618% * 99.9243% (0.45 10.0 5.88 91.26) = 100.000% kept HA2 GLY 59 - HN VAL 43 18.19 +/- 1.30 0.382% * 0.0757% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.88 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 = 6.11, residual support = 47.2: HB THR 42 - HN VAL 43 3.54 +/- 0.58 95.079% * 98.1486% (0.42 6.11 47.20) = 99.989% kept HA SER 103 - HN VAL 43 22.42 +/- 5.54 0.861% * 0.4058% (0.54 0.02 0.02) = 0.004% HA1 GLY 59 - HN VAL 43 18.40 +/- 1.76 0.814% * 0.1885% (0.25 0.02 0.02) = 0.002% HA TYR 77 - HN VAL 43 20.37 +/- 1.58 0.570% * 0.2381% (0.31 0.02 0.02) = 0.001% HA TYR 107 - HN VAL 43 30.52 +/- 7.86 0.312% * 0.4122% (0.55 0.02 0.02) = 0.001% HA MET 102 - HN VAL 43 20.85 +/- 6.14 1.815% * 0.0569% (0.08 0.02 0.02) = 0.001% HA GLN 56 - HN VAL 43 22.25 +/- 1.37 0.470% * 0.1729% (0.23 0.02 0.02) = 0.001% HA SER 113 - HN VAL 43 46.11 +/-10.92 0.080% * 0.3771% (0.50 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.26 A, kept. Peak 894 (2.09, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.337, support = 5.88, residual support = 91.3: O HB VAL 43 - HN VAL 43 3.12 +/- 0.56 82.385% * 99.5516% (0.34 10.0 5.88 91.26) = 99.990% kept HB2 LEU 28 - HN VAL 43 12.88 +/- 1.63 1.897% * 0.1584% (0.54 1.0 0.02 0.02) = 0.004% HB VAL 38 - HN VAL 43 7.24 +/- 1.01 8.864% * 0.0325% (0.11 1.0 0.02 3.60) = 0.004% HB2 LYS+ 34 - HN VAL 43 9.28 +/- 1.05 3.911% * 0.0325% (0.11 1.0 0.02 6.20) = 0.002% HB2 LEU 31 - HN VAL 43 11.14 +/- 0.97 2.482% * 0.0325% (0.11 1.0 0.02 0.02) = 0.001% HG3 GLN 56 - HN VAL 43 23.99 +/- 1.43 0.224% * 0.1638% (0.55 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - HN VAL 43 23.37 +/- 1.23 0.237% * 0.0287% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.96 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 = 9.79, residual support = 75.3: T HN ASP- 44 - HN VAL 43 2.69 +/- 0.19 97.624% * 99.8398% (0.50 10.00 9.79 75.32) = 99.999% kept HN LYS+ 92 - HN VAL 43 15.79 +/- 4.27 1.621% * 0.0630% (0.31 1.00 0.02 0.02) = 0.001% HN LYS+ 109 - HN VAL 43 34.19 +/- 8.96 0.327% * 0.0499% (0.25 1.00 0.02 0.02) = 0.000% HN ALA 24 - HN VAL 43 18.82 +/- 1.43 0.327% * 0.0278% (0.14 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN VAL 43 47.78 +/-11.55 0.101% * 0.0195% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.19 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 = 0.424, support = 5.47, residual support = 45.5: QG2 THR 42 - HN VAL 43 4.08 +/- 0.28 72.740% * 87.2373% (0.42 5.65 47.20) = 96.382% kept QG2 THR 10 - HN VAL 43 8.10 +/- 1.92 19.619% * 12.0058% (0.39 0.85 0.02) = 3.577% kept HG13 ILE 48 - HN VAL 43 9.66 +/- 1.64 6.797% * 0.3733% (0.51 0.02 0.02) = 0.039% HB3 LEU 57 - HN VAL 43 19.31 +/- 1.12 0.729% * 0.0900% (0.12 0.02 0.02) = 0.001% QG LYS+ 118 - HN VAL 43 53.83 +/-12.78 0.115% * 0.2936% (0.40 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.03 A, kept. Peak 897 (7.74, 8.90, 116.98 ppm): 1 chemical-shift based assignment, quality = 0.445, support = 2.29, residual support = 6.2: HN LYS+ 34 - HN VAL 43 7.31 +/- 0.97 100.000% *100.0000% (0.45 2.29 6.20) = 100.000% kept Distance limit 4.94 A violated in 14 structures by 2.37 A, kept. Peak 898 (2.76, 8.90, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.555, support = 5.35, residual support = 36.3: HG2 GLU- 36 - HN VAL 43 4.47 +/- 0.87 81.469% * 99.4260% (0.55 5.35 36.30) = 99.953% kept QB ASN 88 - HN VAL 43 11.75 +/- 2.22 14.078% * 0.2110% (0.31 0.02 0.02) = 0.037% HB2 ASP- 6 - HN VAL 43 19.14 +/- 1.99 2.173% * 0.1960% (0.29 0.02 0.02) = 0.005% HB2 TYR 5 - HN VAL 43 18.10 +/- 1.77 2.279% * 0.1671% (0.25 0.02 0.02) = 0.005% Distance limit 4.90 A violated in 0 structures by 0.19 A, kept. Peak 899 (2.21, 8.90, 116.98 ppm): 13 chemical-shift based assignments, quality = 0.511, support = 4.97, residual support = 36.1: HG3 GLU- 36 - HN VAL 43 3.87 +/- 0.81 49.444% * 89.1256% (0.53 5.06 36.30) = 96.516% kept HG2 MET 46 - HN VAL 43 6.52 +/- 1.00 16.834% * 9.2098% (0.11 2.50 32.71) = 3.396% kept QG GLU- 94 - HN VAL 43 15.33 +/- 5.34 12.105% * 0.1269% (0.19 0.02 0.02) = 0.034% QG GLU- 98 - HN VAL 43 14.68 +/- 5.78 7.522% * 0.0574% (0.09 0.02 0.02) = 0.009% HG2 PRO 23 - HN VAL 43 15.36 +/- 1.68 1.220% * 0.3435% (0.51 0.02 0.02) = 0.009% HG2 GLN 49 - HN VAL 43 14.45 +/- 1.69 1.471% * 0.2702% (0.40 0.02 0.02) = 0.009% QG GLU- 89 - HN VAL 43 12.00 +/- 1.48 2.454% * 0.1397% (0.21 0.02 0.02) = 0.008% QG GLU- 101 - HN VAL 43 17.71 +/- 5.69 4.011% * 0.0736% (0.11 0.02 0.02) = 0.006% HB2 MET 26 - HN VAL 43 14.35 +/- 1.14 1.315% * 0.1397% (0.21 0.02 0.02) = 0.004% HG LEU 68 - HN VAL 43 15.03 +/- 1.63 1.214% * 0.1397% (0.21 0.02 0.02) = 0.004% HG3 GLU- 19 - HN VAL 43 17.14 +/- 2.27 1.166% * 0.1035% (0.15 0.02 0.02) = 0.003% HB2 LEU 68 - HN VAL 43 16.46 +/- 1.52 0.827% * 0.1035% (0.15 0.02 0.02) = 0.002% HG2 GLU- 3 - HN VAL 43 21.45 +/- 1.67 0.418% * 0.1668% (0.25 0.02 0.02) = 0.002% Distance limit 4.39 A violated in 0 structures by 0.07 A, kept. Peak 900 (1.78, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 0.02, residual support = 0.02: HD2 LYS+ 20 - HN VAL 43 11.80 +/- 3.07 27.817% * 21.1781% (0.55 0.02 0.02) = 37.061% kept HB2 LEU 61 - HN VAL 43 12.89 +/- 2.31 22.950% * 20.9441% (0.55 0.02 0.02) = 30.239% kept HB3 LYS+ 66 - HN VAL 43 18.73 +/- 2.49 9.275% * 20.9441% (0.55 0.02 0.02) = 12.221% kept QD1 LEU 71 - HN VAL 43 13.26 +/- 1.78 20.540% * 7.2885% (0.19 0.02 0.02) = 9.418% kept QB GLU- 3 - HN VAL 43 20.57 +/- 1.46 5.223% * 17.1095% (0.45 0.02 0.02) = 5.622% kept QB ARG+ 78 - HN VAL 43 16.18 +/- 1.29 10.928% * 5.9409% (0.15 0.02 0.02) = 4.084% kept QB LYS+ 109 - HN VAL 43 30.96 +/- 8.98 3.267% * 6.5949% (0.17 0.02 0.02) = 1.355% kept Distance limit 4.72 A violated in 18 structures by 4.79 A, eliminated. Peak unassigned. Peak 901 (3.91, 8.90, 116.98 ppm): 8 chemical-shift based assignments, quality = 0.301, support = 1.92, residual support = 4.05: HA LYS+ 33 - HN VAL 43 5.23 +/- 1.85 48.697% * 50.2974% (0.31 2.01 1.95) = 74.011% kept HA VAL 38 - HN VAL 43 8.15 +/- 1.10 19.088% * 29.3998% (0.36 1.03 3.60) = 16.957% kept HB3 SER 45 - HN VAL 43 7.57 +/- 0.51 16.452% * 17.7160% (0.08 2.96 22.70) = 8.807% kept QA GLY 86 - HN VAL 43 10.22 +/- 1.31 7.987% * 0.3323% (0.21 0.02 0.02) = 0.080% HB3 SER 27 - HN VAL 43 12.97 +/- 1.35 2.682% * 0.8834% (0.55 0.02 0.02) = 0.072% HD3 PRO 23 - HN VAL 43 13.71 +/- 1.40 2.802% * 0.6082% (0.38 0.02 0.02) = 0.051% HA2 GLY 76 - HN VAL 43 20.99 +/- 2.15 0.848% * 0.6429% (0.40 0.02 0.02) = 0.016% HA LEU 68 - HN VAL 43 16.36 +/- 1.10 1.444% * 0.1198% (0.08 0.02 0.02) = 0.005% Distance limit 5.21 A violated in 0 structures by 0.07 A, kept. Peak 904 (0.97, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.565, support = 7.79, residual support = 69.5: QG2 VAL 43 - HN ASP- 44 3.04 +/- 0.59 52.022% * 62.0661% (0.61 8.32 75.32) = 84.520% kept QG1 VAL 43 - HN ASP- 44 4.04 +/- 0.56 27.105% * 10.6362% (0.12 7.07 75.32) = 7.547% kept QG2 THR 41 - HN ASP- 44 4.86 +/- 0.74 14.149% * 19.5951% (0.54 2.97 2.03) = 7.258% kept QG2 THR 10 - HN ASP- 44 8.63 +/- 1.68 3.375% * 7.6319% (0.61 1.02 0.26) = 0.674% kept QG1 VAL 38 - HN ASP- 44 9.44 +/- 1.56 2.988% * 0.0206% (0.08 0.02 0.21) = 0.002% HG LEU 57 - HN ASP- 44 18.20 +/- 0.94 0.249% * 0.0266% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN ASP- 44 23.72 +/- 1.95 0.111% * 0.0235% (0.10 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.02 A, kept. Peak 905 (4.45, 8.03, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.232, support = 5.71, residual support = 43.5: O HA ASP- 44 - HN ASP- 44 2.71 +/- 0.09 98.462% * 99.5016% (0.23 10.0 5.71 43.54) = 99.996% kept HA MET 102 - HN ASP- 44 20.80 +/- 6.19 1.149% * 0.2599% (0.61 1.0 0.02 0.02) = 0.003% HA TYR 77 - HN ASP- 44 21.58 +/- 1.22 0.200% * 0.2026% (0.47 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN ASP- 44 30.22 +/- 8.12 0.189% * 0.0359% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.26 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 = 9.79, residual support = 75.3: T HN VAL 43 - HN ASP- 44 2.69 +/- 0.19 99.490% * 99.9709% (0.47 10.00 9.79 75.32) = 100.000% kept HN LEU 7 - HN ASP- 44 16.83 +/- 1.80 0.510% * 0.0291% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 7.25, residual support = 75.3: O HA VAL 43 - HN ASP- 44 3.40 +/- 0.08 99.302% * 99.9226% (0.52 10.0 7.25 75.32) = 99.999% kept HA2 GLY 59 - HN ASP- 44 18.02 +/- 1.16 0.698% * 0.0774% (0.40 1.0 0.02 0.02) = 0.001% Distance limit 4.07 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 = 5.79, residual support = 43.5: O HB3 ASP- 44 - HN ASP- 44 3.02 +/- 0.32 96.462% * 99.8474% (0.56 10.0 5.79 43.54) = 99.998% kept QG MET 18 - HN ASP- 44 12.82 +/- 1.99 1.575% * 0.0675% (0.38 1.0 0.02 0.02) = 0.001% HB2 ASP- 90 - HN ASP- 44 16.15 +/- 3.24 1.497% * 0.0630% (0.35 1.0 0.02 0.02) = 0.001% HB3 TYR 5 - HN ASP- 44 18.32 +/- 1.49 0.466% * 0.0220% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.01 A, kept. Peak 909 (2.71, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.401, support = 5.18, residual support = 43.5: O HB2 ASP- 44 - HN ASP- 44 2.18 +/- 0.18 98.713% * 99.7135% (0.40 10.0 5.18 43.54) = 99.998% kept HB2 ASP- 93 - HN ASP- 44 15.39 +/- 5.45 1.166% * 0.1528% (0.61 1.0 0.02 0.02) = 0.002% HB3 PHE 51 - HN ASP- 44 20.77 +/- 0.97 0.121% * 0.1337% (0.54 1.0 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.553, support = 6.13, residual support = 74.7: HB VAL 43 - HN ASP- 44 4.09 +/- 0.28 80.736% * 93.0993% (0.56 6.18 75.32) = 99.159% kept HB VAL 38 - HN ASP- 44 9.31 +/- 1.37 10.180% * 6.0868% (0.28 0.81 0.21) = 0.817% kept HB2 LEU 28 - HN ASP- 44 12.55 +/- 2.17 4.046% * 0.2441% (0.45 0.02 0.02) = 0.013% HB2 LEU 31 - HN ASP- 44 11.57 +/- 1.15 4.186% * 0.1507% (0.28 0.02 0.02) = 0.008% HG3 GLN 56 - HN ASP- 44 24.42 +/- 1.24 0.407% * 0.2808% (0.52 0.02 0.02) = 0.002% HB2 GLN 56 - HN ASP- 44 23.73 +/- 1.06 0.445% * 0.1382% (0.25 0.02 0.02) = 0.001% Distance limit 3.66 A violated in 0 structures by 0.43 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 = 0.573, support = 9.47, residual support = 45.7: T HN SER 45 - HN ASP- 44 2.70 +/- 0.29 79.923% * 46.0345% (0.57 10.00 10.33 51.70) = 87.304% kept T HN GLU- 36 - HN ASP- 44 6.17 +/- 1.06 9.885% * 48.8811% (0.61 10.00 3.54 5.10) = 11.466% kept HN LEU 37 - HN ASP- 44 6.36 +/- 0.79 10.192% * 5.0844% (0.35 1.00 3.60 0.02) = 1.230% kept Distance limit 3.39 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 = 0.568, support = 5.51, residual support = 15.6: QG2 THR 42 - HN ASP- 44 4.27 +/- 0.44 75.794% * 86.8944% (0.57 5.63 16.01) = 97.345% kept QG2 THR 10 - HN ASP- 44 8.63 +/- 1.68 14.491% * 12.2060% (0.44 1.02 0.26) = 2.614% kept HG13 ILE 48 - HN ASP- 44 9.97 +/- 1.24 7.415% * 0.3336% (0.62 0.02 0.02) = 0.037% HB3 LEU 57 - HN ASP- 44 19.44 +/- 0.91 0.888% * 0.1255% (0.23 0.02 0.02) = 0.002% QG LYS+ 118 - HN ASP- 44 53.37 +/-13.00 0.261% * 0.2998% (0.56 0.02 0.02) = 0.001% QG2 THR 111 - HN ASP- 44 33.78 +/- 8.09 0.624% * 0.0744% (0.14 0.02 0.02) = 0.001% HG2 ARG+ 74 - HN ASP- 44 23.57 +/- 1.66 0.527% * 0.0662% (0.12 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.10 A, kept. Peak 914 (7.24, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.572, support = 8.65, residual support = 35.6: HN MET 46 - HN ASP- 44 3.97 +/- 0.28 95.265% * 99.9118% (0.57 8.65 35.62) = 99.998% kept HN ASP- 63 - HN ASP- 44 13.65 +/- 1.61 2.820% * 0.0386% (0.10 0.02 0.02) = 0.001% QD PHE 16 - HN ASP- 44 15.26 +/- 1.46 1.914% * 0.0495% (0.12 0.02 0.02) = 0.001% Distance limit 4.55 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 = 0.57, support = 4.37, residual support = 16.0: HA THR 42 - HN ASP- 44 3.23 +/- 0.31 90.314% * 93.7735% (0.57 4.38 16.01) = 99.664% kept HA ARG+ 47 - HN ASP- 44 8.66 +/- 0.50 5.384% * 5.1527% (0.19 0.72 0.02) = 0.326% kept HA ASP- 15 - HN ASP- 44 16.07 +/- 1.56 0.866% * 0.3870% (0.52 0.02 0.02) = 0.004% HA PRO 17 - HN ASP- 44 16.11 +/- 2.19 0.871% * 0.3183% (0.43 0.02 0.02) = 0.003% HA LEU 61 - HN ASP- 44 13.36 +/- 2.06 1.765% * 0.0715% (0.10 0.02 0.02) = 0.001% HA SER 67 - HN ASP- 44 17.40 +/- 1.67 0.713% * 0.0715% (0.10 0.02 0.02) = 0.001% HA TRP 117 - HN ASP- 44 56.53 +/-13.45 0.086% * 0.2255% (0.30 0.02 0.02) = 0.000% Distance limit 4.64 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 = 0.545, support = 3.9, residual support = 34.8: HB3 SER 45 - HN ASP- 44 5.90 +/- 0.57 25.236% * 59.1007% (0.59 5.14 51.70) = 66.905% kept HA LYS+ 33 - HN ASP- 44 5.74 +/- 2.24 35.099% * 10.4847% (0.52 1.03 0.16) = 16.508% kept HA VAL 38 - HN ASP- 44 10.21 +/- 1.91 11.306% * 18.9348% (0.47 2.04 0.21) = 9.603% kept HB THR 41 - HN ASP- 44 6.95 +/- 0.94 15.893% * 9.3071% (0.33 1.46 2.03) = 6.636% kept HA VAL 39 - HN ASP- 44 9.82 +/- 1.58 5.003% * 1.3554% (0.38 0.18 0.02) = 0.304% kept QB SER 95 - HN ASP- 44 15.46 +/- 5.04 3.121% * 0.1279% (0.33 0.02 0.02) = 0.018% HA LEU 68 - HN ASP- 44 16.77 +/- 1.13 0.977% * 0.2299% (0.59 0.02 0.02) = 0.010% HB3 SER 67 - HN ASP- 44 19.53 +/- 2.20 0.748% * 0.2108% (0.54 0.02 0.02) = 0.007% HB3 SER 27 - HN ASP- 44 12.83 +/- 1.76 2.382% * 0.0541% (0.14 0.02 0.02) = 0.006% HA1 GLY 108 - HN ASP- 44 32.88 +/- 8.45 0.235% * 0.1946% (0.50 0.02 0.02) = 0.002% Distance limit 4.99 A violated in 0 structures by 0.05 A, kept. Peak 917 (0.82, 8.03, 116.98 ppm): 10 chemical-shift based assignments, quality = 0.24, support = 2.53, residual support = 2.93: QG2 VAL 84 - HN ASP- 44 6.40 +/- 1.06 20.665% * 46.4637% (0.25 2.83 3.61) = 55.710% kept QG1 VAL 84 - HN ASP- 44 6.53 +/- 1.00 18.626% * 22.4212% (0.11 3.20 3.61) = 24.230% kept QG2 THR 10 - HN ASP- 44 8.63 +/- 1.68 11.061% * 26.1637% (0.40 1.02 0.26) = 16.791% kept QG2 VAL 39 - HN ASP- 44 6.81 +/- 2.18 24.178% * 1.6371% (0.14 0.18 0.02) = 2.297% kept QG2 ILE 9 - HN ASP- 44 10.20 +/- 2.60 7.212% * 1.2528% (0.12 0.16 0.02) = 0.524% kept QD2 LEU 61 - HN ASP- 44 11.11 +/- 2.59 4.727% * 0.7717% (0.60 0.02 0.02) = 0.212% kept QG2 ILE 79 - HN ASP- 44 10.40 +/- 1.01 4.505% * 0.3585% (0.28 0.02 0.02) = 0.094% QD2 LEU 28 - HN ASP- 44 9.71 +/- 1.38 6.412% * 0.2468% (0.19 0.02 0.02) = 0.092% HG LEU 71 - HN ASP- 44 16.80 +/- 1.83 1.234% * 0.4850% (0.38 0.02 0.02) = 0.035% QD2 LEU 7 - HN ASP- 44 15.27 +/- 1.48 1.381% * 0.1994% (0.15 0.02 0.02) = 0.016% Distance limit 5.36 A violated in 0 structures by 0.08 A, kept. Peak 918 (2.22, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.338, support = 3.18, residual support = 17.5: HG3 GLU- 36 - HN ASP- 44 5.15 +/- 0.63 57.181% * 38.4577% (0.28 3.16 5.10) = 59.150% kept HG2 MET 46 - HN ASP- 44 7.01 +/- 0.56 25.142% * 60.0632% (0.43 3.22 35.62) = 40.620% kept QG GLU- 94 - HN ASP- 44 14.97 +/- 5.09 12.298% * 0.4706% (0.54 0.02 0.02) = 0.156% kept HG2 GLN 49 - HN ASP- 44 14.58 +/- 1.44 3.163% * 0.5378% (0.61 0.02 0.02) = 0.046% HG2 PRO 23 - HN ASP- 44 16.42 +/- 1.64 2.216% * 0.4706% (0.54 0.02 0.02) = 0.028% Distance limit 5.35 A violated in 0 structures by 0.07 A, kept. Peak 919 (3.08, 8.50, 116.80 ppm): 5 chemical-shift based assignments, quality = 0.872, support = 6.15, residual support = 159.0: O HB2 ASN 12 - HN ASN 12 3.33 +/- 0.45 84.948% * 99.7478% (0.87 10.0 6.15 159.05) = 99.985% kept HD2 ARG+ 47 - HN ASN 12 8.79 +/- 1.75 8.656% * 0.0850% (0.74 1.0 0.02 0.02) = 0.009% HB2 PHE 91 - HN ASN 12 10.61 +/- 2.62 5.032% * 0.0883% (0.77 1.0 0.02 0.02) = 0.005% HE2 LYS+ 34 - HN ASN 12 15.85 +/- 2.52 1.090% * 0.0535% (0.47 1.0 0.02 0.02) = 0.001% HB2 TYR 107 - HN ASN 12 31.54 +/- 7.76 0.275% * 0.0254% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.02 A, kept. Peak 920 (1.10, 8.50, 116.80 ppm): 9 chemical-shift based assignments, quality = 0.842, support = 6.63, residual support = 41.0: QG2 THR 11 - HN ASN 12 3.69 +/- 0.67 45.824% * 46.6551% (0.88 6.44 48.11) = 58.716% kept QG2 THR 10 - HN ASN 12 4.49 +/- 0.52 29.612% * 47.9736% (0.81 7.19 31.88) = 39.015% kept QG2 THR 14 - HN ASN 12 5.76 +/- 1.01 16.729% * 4.8943% (0.30 1.96 15.74) = 2.249% kept HG3 LYS+ 32 - HN ASN 12 12.78 +/- 3.93 2.006% * 0.1267% (0.77 0.02 0.02) = 0.007% HG3 LYS+ 20 - HN ASN 12 12.29 +/- 1.61 1.643% * 0.1458% (0.89 0.02 0.02) = 0.007% HB3 LYS+ 20 - HN ASN 12 12.39 +/- 1.78 1.606% * 0.0769% (0.47 0.02 0.02) = 0.003% HG3 ARG+ 78 - HN ASN 12 11.92 +/- 1.89 1.985% * 0.0364% (0.22 0.02 0.02) = 0.002% HB3 LEU 68 - HN ASN 12 18.66 +/- 1.27 0.393% * 0.0364% (0.22 0.02 0.02) = 0.000% QG2 THR 2 - HN ASN 12 23.27 +/- 1.65 0.202% * 0.0548% (0.33 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.01 A, kept. Peak 921 (2.82, 8.50, 116.80 ppm): 1 chemical-shift based assignment, quality = 0.872, support = 6.15, residual support = 159.0: O HB3 ASN 12 - HN ASN 12 3.20 +/- 0.59 100.000% *100.0000% (0.87 10.0 6.15 159.05) = 100.000% kept Distance limit 3.87 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 = 5.55, residual support = 48.1: O HA THR 11 - HN ASN 12 2.41 +/- 0.30 91.603% * 99.8691% (0.89 10.0 5.55 48.11) = 99.992% kept HA MET 46 - HN ASN 12 6.34 +/- 1.55 7.874% * 0.0898% (0.80 1.0 0.02 0.02) = 0.008% HA PHE 51 - HN ASN 12 15.22 +/- 1.74 0.523% * 0.0411% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.761, support = 5.95, residual support = 46.1: HB THR 11 - HN ASN 12 3.24 +/- 0.61 58.439% * 65.8919% (0.80 6.25 48.11) = 89.266% kept HA ALA 13 - HN ASN 12 5.12 +/- 0.39 18.936% * 17.4034% (0.30 4.34 34.97) = 7.640% kept HA THR 14 - HN ASN 12 6.51 +/- 0.71 9.240% * 13.7975% (0.84 1.24 15.74) = 2.956% kept HA ASP- 90 - HN ASN 12 10.73 +/- 1.95 2.382% * 2.0095% (0.71 0.21 0.02) = 0.111% kept HA THR 41 - HN ASN 12 11.20 +/- 3.19 3.270% * 0.1144% (0.43 0.02 0.02) = 0.009% HA ASP- 93 - HN ASN 12 14.05 +/- 1.95 1.118% * 0.2304% (0.87 0.02 0.02) = 0.006% HA MET 96 - HN ASN 12 18.11 +/- 3.76 1.057% * 0.2351% (0.89 0.02 0.02) = 0.006% HA THR 62 - HN ASN 12 15.22 +/- 2.15 0.850% * 0.1521% (0.58 0.02 0.02) = 0.003% HA SER 45 - HN ASN 12 9.96 +/- 1.63 3.298% * 0.0363% (0.14 0.02 0.02) = 0.003% HA LYS+ 20 - HN ASN 12 14.10 +/- 1.69 1.118% * 0.0412% (0.16 0.02 0.02) = 0.001% HA PRO 23 - HN ASN 12 20.39 +/- 1.27 0.292% * 0.0882% (0.33 0.02 0.02) = 0.001% Distance limit 3.23 A violated in 0 structures by 0.18 A, kept. Peak 924 (4.81, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.399, support = 5.54, residual support = 159.0: O HA ASN 12 - HN ASN 12 2.48 +/- 0.28 98.887% * 99.8069% (0.40 10.0 5.54 159.05) = 99.998% kept HA GLN 49 - HN ASN 12 11.49 +/- 0.97 1.113% * 0.1931% (0.77 1.0 0.02 0.02) = 0.002% Distance limit 4.05 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 = 0.468, support = 7.51, residual support = 54.4: QG1 VAL 82 - HN ASN 12 5.00 +/- 1.26 34.921% * 70.1413% (0.58 7.70 65.58) = 67.084% kept QG2 THR 10 - HN ASN 12 4.49 +/- 0.52 41.883% * 28.3940% (0.25 7.19 31.88) = 32.571% kept QD1 ILE 48 - HN ASN 12 7.77 +/- 1.29 10.360% * 1.1361% (0.14 0.52 0.02) = 0.322% kept QD1 ILE 79 - HN ASN 12 10.36 +/- 0.98 3.867% * 0.0627% (0.20 0.02 0.02) = 0.007% QD1 LEU 31 - HN ASN 12 11.48 +/- 1.84 3.321% * 0.0702% (0.22 0.02 0.02) = 0.006% QD1 LEU 57 - HN ASN 12 11.24 +/- 1.32 3.397% * 0.0627% (0.20 0.02 0.02) = 0.006% QG2 VAL 73 - HN ASN 12 13.71 +/- 1.26 1.673% * 0.0702% (0.22 0.02 0.02) = 0.003% QG2 VAL 4 - HN ASN 12 19.00 +/- 1.27 0.577% * 0.0627% (0.20 0.02 0.02) = 0.001% Distance limit 4.21 A violated in 0 structures by 0.11 A, kept. Peak 926 (7.30, 8.50, 116.80 ppm): 4 chemical-shift based assignments, quality = 0.568, support = 5.41, residual support = 14.4: HN THR 14 - HN ASN 12 3.91 +/- 0.78 58.177% * 64.3222% (0.58 5.89 15.74) = 80.385% kept HE1 HIS 80 - HN ASN 12 6.47 +/- 2.09 25.653% * 35.5588% (0.54 3.47 9.02) = 19.595% kept HN THR 41 - HN ASN 12 10.44 +/- 3.35 9.199% * 0.0521% (0.14 0.02 0.02) = 0.010% QE PHE 91 - HN ASN 12 9.93 +/- 2.83 6.972% * 0.0669% (0.18 0.02 0.02) = 0.010% Distance limit 4.43 A violated in 0 structures by 0.01 A, kept. Peak 927 (0.89, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.724, support = 6.82, residual support = 30.0: QG2 THR 10 - HN ASN 12 4.49 +/- 0.52 45.421% * 88.7946% (0.74 7.19 31.88) = 94.173% kept QG1 VAL 39 - HN ASN 12 6.55 +/- 4.05 30.980% * 5.5535% (0.27 1.21 0.02) = 4.017% kept QG2 VAL 38 - HN ASN 12 9.12 +/- 4.01 15.422% * 4.9675% (0.88 0.34 0.02) = 1.789% kept QD1 LEU 7 - HN ASN 12 12.36 +/- 0.84 2.427% * 0.1445% (0.43 0.02 0.02) = 0.008% QG1 VAL 73 - HN ASN 12 13.63 +/- 1.75 1.982% * 0.0916% (0.27 0.02 0.02) = 0.004% QG1 VAL 97 - HN ASN 12 14.26 +/- 3.23 1.775% * 0.0916% (0.27 0.02 0.02) = 0.004% QD1 LEU 50 - HN ASN 12 13.86 +/- 1.31 1.874% * 0.0826% (0.25 0.02 0.02) = 0.004% QG1 VAL 114 - HN ASN 12 41.67 +/- 8.80 0.120% * 0.2741% (0.82 0.02 0.02) = 0.001% Distance limit 4.93 A violated in 0 structures by 0.01 A, kept. Peak 928 (1.42, 8.50, 116.80 ppm): 9 chemical-shift based assignments, quality = 0.74, support = 6.38, residual support = 34.2: QB ALA 13 - HN ASN 12 4.57 +/- 0.47 42.933% * 77.9924% (0.86 6.28 34.97) = 83.390% kept QG2 THR 10 - HN ASN 12 4.49 +/- 0.52 44.754% * 14.1473% (0.14 7.19 31.88) = 15.768% kept HG13 ILE 9 - HN ASN 12 10.00 +/- 1.33 4.824% * 6.8027% (0.30 1.55 0.29) = 0.817% kept HB3 LYS+ 58 - HN ASN 12 16.43 +/- 1.26 1.053% * 0.2501% (0.86 0.02 0.02) = 0.007% HG2 ARG+ 78 - HN ASN 12 12.14 +/- 1.91 3.692% * 0.0642% (0.22 0.02 0.02) = 0.006% HG2 LYS+ 58 - HN ASN 12 17.52 +/- 1.59 0.910% * 0.2569% (0.89 0.02 0.02) = 0.006% QB ALA 65 - HN ASN 12 17.87 +/- 1.43 0.777% * 0.1768% (0.61 0.02 0.02) = 0.003% HG3 LYS+ 66 - HN ASN 12 20.66 +/- 1.66 0.493% * 0.2523% (0.87 0.02 0.02) = 0.003% HB2 ARG+ 74 - HN ASN 12 19.92 +/- 1.51 0.566% * 0.0573% (0.20 0.02 0.02) = 0.001% Distance limit 5.16 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 = 0.841, support = 3.25, residual support = 65.6: HA VAL 82 - HN ASN 12 3.59 +/- 1.18 92.523% * 97.7895% (0.84 3.25 65.58) = 99.976% kept HA ASP- 55 - HN ASN 12 17.74 +/- 2.58 1.820% * 0.3604% (0.50 0.02 0.02) = 0.007% HB2 SER 27 - HN ASN 12 19.25 +/- 1.56 0.905% * 0.5522% (0.77 0.02 0.02) = 0.006% HA SER 95 - HN ASN 12 17.83 +/- 2.37 1.276% * 0.3349% (0.47 0.02 0.02) = 0.005% HA ASP- 75 - HN ASN 12 19.45 +/- 0.92 0.999% * 0.2171% (0.30 0.02 0.02) = 0.002% HB THR 62 - HN ASN 12 15.21 +/- 2.58 2.080% * 0.0982% (0.14 0.02 0.02) = 0.002% HA LYS+ 109 - HN ASN 12 36.81 +/- 9.06 0.253% * 0.3861% (0.54 0.02 0.02) = 0.001% HA THR 111 - HN ASN 12 42.51 +/- 8.97 0.145% * 0.2617% (0.37 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.18 A, kept. Peak 931 (4.26, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.57, support = 3.38, residual support = 12.6: O HA GLU- 94 - HN SER 95 2.84 +/- 0.36 94.081% * 99.4277% (0.57 10.0 3.38 12.56) = 99.994% kept HA LEU 71 - HN SER 95 20.62 +/- 6.86 1.204% * 0.1483% (0.85 1.0 0.02 0.02) = 0.002% HB THR 62 - HN SER 95 16.37 +/- 6.96 1.840% * 0.0932% (0.53 1.0 0.02 0.02) = 0.002% HA LEU 35 - HN SER 95 18.74 +/- 4.74 0.826% * 0.1175% (0.67 1.0 0.02 0.02) = 0.001% HA GLU- 101 - HN SER 95 14.42 +/- 2.47 1.423% * 0.0474% (0.27 1.0 0.02 0.02) = 0.001% HA MET 26 - HN SER 95 22.33 +/- 6.34 0.359% * 0.0994% (0.57 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN SER 95 31.80 +/- 7.51 0.174% * 0.0237% (0.14 1.0 0.02 0.02) = 0.000% HA THR 111 - HN SER 95 37.44 +/- 7.80 0.092% * 0.0427% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.89 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 = 3.2, residual support = 9.07: HN MET 96 - HN SER 95 2.84 +/- 0.55 73.309% * 94.1217% (0.46 3.21 9.08) = 99.867% kept HN GLY 64 - HN SER 95 17.44 +/- 7.74 11.645% * 0.2782% (0.22 0.02 0.11) = 0.047% HN LYS+ 99 - HN SER 95 9.57 +/- 1.20 2.709% * 0.6766% (0.53 0.02 0.02) = 0.027% HN GLY 86 - HN SER 95 14.98 +/- 5.22 4.948% * 0.2782% (0.22 0.02 0.02) = 0.020% HN GLY 87 - HN SER 95 14.38 +/- 5.30 4.105% * 0.3102% (0.24 0.02 0.02) = 0.018% HN TYR 107 - HN SER 95 25.64 +/- 7.16 0.467% * 1.1131% (0.88 0.02 0.02) = 0.008% HN LEU 31 - HN SER 95 18.60 +/- 6.09 1.414% * 0.2484% (0.20 0.02 0.02) = 0.005% HN TYR 100 - HN SER 95 13.11 +/- 1.34 1.021% * 0.3102% (0.24 0.02 0.02) = 0.005% HN GLY 108 - HN SER 95 28.34 +/- 7.31 0.279% * 0.6766% (0.53 0.02 0.02) = 0.003% HN SER 113 - HN SER 95 41.99 +/- 8.18 0.059% * 1.0552% (0.83 0.02 0.02) = 0.001% HN ALA 116 - HN SER 95 50.23 +/-10.19 0.044% * 0.9318% (0.74 0.02 0.02) = 0.001% Distance limit 3.87 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 17.13 +/- 4.24 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 4.53 A violated in 20 structures by 12.60 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 = 0.832, support = 3.03, residual support = 10.7: O QB SER 95 - HN SER 95 2.80 +/- 0.45 75.981% * 98.5587% (0.83 10.0 3.04 10.69) = 99.796% kept HA1 GLY 64 - HN SER 95 17.56 +/- 8.17 16.606% * 0.8869% (0.27 1.0 0.55 0.11) = 0.196% kept HA VAL 39 - HN SER 95 19.10 +/- 6.50 2.641% * 0.0934% (0.79 1.0 0.02 0.02) = 0.003% HB3 SER 45 - HN SER 95 15.46 +/- 5.16 1.479% * 0.0548% (0.46 1.0 0.02 0.02) = 0.001% HB THR 41 - HN SER 95 18.58 +/- 6.00 0.791% * 0.0986% (0.83 1.0 0.02 0.02) = 0.001% QB SER 103 - HN SER 95 16.75 +/- 3.64 0.819% * 0.0507% (0.43 1.0 0.02 0.02) = 0.001% HD2 PRO 17 - HN SER 95 21.35 +/- 4.72 0.648% * 0.0590% (0.50 1.0 0.02 0.02) = 0.001% HA LEU 68 - HN SER 95 20.69 +/- 6.14 0.522% * 0.0548% (0.46 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN SER 95 23.68 +/- 6.25 0.289% * 0.0674% (0.57 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 95 29.12 +/- 7.20 0.223% * 0.0757% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.88, support = 3.37, residual support = 12.5: QB GLU- 94 - HN SER 95 3.82 +/- 0.35 77.257% * 97.5768% (0.88 3.38 12.56) = 99.890% kept HB3 GLN 56 - HN SER 95 23.31 +/- 6.69 5.565% * 0.5335% (0.81 0.02 0.02) = 0.039% HB3 LYS+ 33 - HN SER 95 18.48 +/- 6.76 5.067% * 0.4827% (0.74 0.02 0.02) = 0.032% HB2 LYS+ 66 - HN SER 95 21.02 +/- 6.95 2.714% * 0.5665% (0.86 0.02 0.11) = 0.020% HB3 GLU- 19 - HN SER 95 23.30 +/- 5.90 1.537% * 0.2813% (0.43 0.02 0.02) = 0.006% HB2 LEU 71 - HN SER 95 19.87 +/- 6.25 2.794% * 0.1287% (0.20 0.02 0.02) = 0.005% QB GLU- 101 - HN SER 95 13.95 +/- 2.44 1.912% * 0.1441% (0.22 0.02 0.02) = 0.004% QB GLU- 89 - HN SER 95 12.58 +/- 1.61 2.816% * 0.0892% (0.14 0.02 0.02) = 0.003% HG3 GLU- 3 - HN SER 95 27.67 +/- 5.67 0.338% * 0.1971% (0.30 0.02 0.02) = 0.001% Distance limit 4.85 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 = 0.665, support = 0.02, residual support = 0.02: HB2 LEU 28 - HN SER 95 17.59 +/- 6.74 19.401% * 26.6346% (0.81 0.02 0.02) = 31.399% kept HB VAL 43 - HN SER 95 15.98 +/- 5.51 21.417% * 19.8193% (0.60 0.02 0.02) = 25.793% kept HG3 GLN 56 - HN SER 95 23.19 +/- 7.42 14.740% * 28.2816% (0.86 0.02 0.02) = 25.332% kept HB VAL 38 - HN SER 95 19.01 +/- 5.39 16.317% * 7.1945% (0.22 0.02 0.02) = 7.133% kept HB2 LEU 31 - HN SER 95 18.51 +/- 5.45 9.476% * 7.1945% (0.22 0.02 0.02) = 4.143% kept HB2 GLN 56 - HN SER 95 22.85 +/- 6.53 9.637% * 6.4237% (0.20 0.02 0.02) = 3.762% kept HB2 LYS+ 34 - HN SER 95 20.16 +/- 5.56 9.013% * 4.4519% (0.14 0.02 0.02) = 2.438% kept Distance limit 4.97 A violated in 15 structures by 5.39 A, eliminated. Peak unassigned. Peak 939 (2.69, 8.42, 116.59 ppm): 4 chemical-shift based assignments, quality = 0.604, support = 3.35, residual support = 9.09: HB2 ASP- 93 - HN SER 95 4.28 +/- 0.85 91.544% * 98.6149% (0.60 3.35 9.10) = 99.939% kept HB2 ASP- 44 - HN SER 95 16.98 +/- 5.81 5.477% * 0.8557% (0.88 0.02 0.02) = 0.052% HB3 PHE 51 - HN SER 95 21.75 +/- 4.94 2.295% * 0.2647% (0.27 0.02 0.02) = 0.007% HB2 ASP- 75 - HN SER 95 26.60 +/- 5.74 0.683% * 0.2647% (0.27 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 940 (0.91, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.742, support = 7.28, residual support = 86.9: QG1 VAL 39 - HN VAL 39 3.20 +/- 0.36 37.054% * 45.6349% (0.98 6.72 93.42) = 55.783% kept QG2 VAL 38 - HN VAL 39 2.81 +/- 0.47 50.889% * 23.0946% (0.41 8.25 86.14) = 38.771% kept QD1 LEU 37 - HN VAL 39 6.09 +/- 0.24 5.531% * 28.1859% (0.64 6.40 26.93) = 5.143% kept QG2 THR 10 - HN VAL 39 8.66 +/- 1.53 3.153% * 2.7889% (0.87 0.46 0.29) = 0.290% kept QG1 VAL 97 - HN VAL 39 15.49 +/- 5.91 2.305% * 0.1359% (0.98 0.02 0.02) = 0.010% QG1 VAL 73 - HN VAL 39 14.07 +/- 1.71 0.511% * 0.1359% (0.98 0.02 0.02) = 0.002% QG1 VAL 114 - HN VAL 39 41.35 +/-11.25 0.558% * 0.0238% (0.17 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.01 A, kept. Peak 941 (1.89, 8.31, 116.54 ppm): 11 chemical-shift based assignments, quality = 0.911, support = 7.57, residual support = 93.4: O HB VAL 39 - HN VAL 39 2.30 +/- 0.31 90.267% * 99.3478% (0.91 10.0 7.57 93.42) = 99.993% kept QB GLU- 98 - HN VAL 39 15.98 +/- 6.37 2.987% * 0.0862% (0.79 1.0 0.02 0.02) = 0.003% HB3 LYS+ 33 - HN VAL 39 9.97 +/- 0.82 1.405% * 0.0609% (0.56 1.0 0.02 0.02) = 0.001% QB GLU- 94 - HN VAL 39 16.83 +/- 5.76 3.165% * 0.0268% (0.25 1.0 0.02 0.02) = 0.001% QB GLU- 101 - HN VAL 39 18.50 +/- 6.65 0.640% * 0.1076% (0.99 1.0 0.02 0.02) = 0.001% QB GLU- 89 - HN VAL 39 14.33 +/- 2.81 0.620% * 0.1039% (0.95 1.0 0.02 0.02) = 0.001% QB GLU- 60 - HN VAL 39 14.98 +/- 1.88 0.405% * 0.0483% (0.44 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN VAL 39 22.04 +/- 1.47 0.125% * 0.1055% (0.97 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN VAL 39 21.98 +/- 1.21 0.122% * 0.0524% (0.48 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 39 21.58 +/- 1.62 0.132% * 0.0367% (0.34 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN VAL 39 21.11 +/- 1.65 0.132% * 0.0240% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.959, support = 9.78, residual support = 75.0: HN VAL 38 - HN VAL 39 2.59 +/- 0.19 61.257% * 61.7991% (0.97 10.84 86.14) = 77.400% kept HN THR 41 - HN VAL 39 3.33 +/- 0.33 32.111% * 34.1032% (0.93 6.20 36.99) = 22.390% kept QE PHE 16 - HN VAL 39 10.07 +/- 3.27 2.680% * 3.4421% (0.52 1.13 0.32) = 0.189% kept HD22 ASN 12 - HN VAL 39 11.57 +/- 3.20 1.583% * 0.6078% (0.56 0.18 0.02) = 0.020% HN THR 14 - HN VAL 39 10.25 +/- 3.79 2.369% * 0.0478% (0.41 0.02 0.02) = 0.002% Distance limit 3.17 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 = 9.52, residual support = 76.9: T HN GLY 40 - HN VAL 39 2.15 +/- 0.22 97.743% * 99.8655% (0.93 10.00 9.52 76.93) = 99.999% kept HN VAL 97 - HN VAL 39 18.69 +/- 6.50 2.208% * 0.0326% (0.30 1.00 0.02 0.02) = 0.001% HN LYS+ 118 - HN VAL 39 59.65 +/-15.54 0.049% * 0.1019% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.725, support = 7.14, residual support = 90.5: O HA VAL 39 - HN VAL 39 2.91 +/- 0.03 53.577% * 54.6169% (0.79 10.0 6.84 93.42) = 70.782% kept O HA VAL 38 - HN VAL 39 3.55 +/- 0.03 29.475% * 38.6164% (0.56 10.0 8.19 86.14) = 27.532% kept HB THR 41 - HN VAL 39 5.44 +/- 0.85 10.831% * 6.4053% (0.72 1.0 2.59 36.99) = 1.678% kept HA LYS+ 33 - HN VAL 39 7.51 +/- 0.72 3.519% * 0.0441% (0.64 1.0 0.02 0.02) = 0.004% HB3 SER 45 - HN VAL 39 11.58 +/- 1.16 0.931% * 0.0682% (0.99 1.0 0.02 0.02) = 0.002% HA1 GLY 108 - HN VAL 39 34.18 +/-10.29 0.553% * 0.0645% (0.93 1.0 0.02 0.02) = 0.001% QB SER 95 - HN VAL 39 17.14 +/- 5.01 0.703% * 0.0495% (0.72 1.0 0.02 0.02) = 0.001% HA LEU 68 - HN VAL 39 17.63 +/- 1.10 0.250% * 0.0682% (0.99 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN VAL 39 20.91 +/- 1.90 0.163% * 0.0669% (0.97 1.0 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.952, support = 7.65, residual support = 86.1: HB VAL 38 - HN VAL 39 3.32 +/- 0.25 69.833% * 99.0719% (0.95 7.66 86.14) = 99.944% kept HB VAL 43 - HN VAL 39 6.78 +/- 1.89 17.493% * 0.1518% (0.56 0.02 0.02) = 0.038% QG MET 96 - HN VAL 39 17.97 +/- 6.51 8.452% * 0.0746% (0.27 0.02 0.02) = 0.009% HB2 LEU 31 - HN VAL 39 12.50 +/- 0.80 1.413% * 0.2588% (0.95 0.02 0.02) = 0.005% HB VAL 97 - HN VAL 39 18.87 +/- 6.45 1.950% * 0.0597% (0.22 0.02 0.02) = 0.002% HG3 GLN 49 - HN VAL 39 16.21 +/- 1.38 0.666% * 0.1202% (0.44 0.02 0.02) = 0.001% HB2 GLN 56 - HN VAL 39 24.17 +/- 1.59 0.192% * 0.2629% (0.97 0.02 0.02) = 0.001% Distance limit 3.40 A violated in 0 structures by 0.06 A, kept. Peak 946 (1.93, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.598, support = 0.02, residual support = 0.02: HB3 GLU- 19 - HN VAL 39 13.59 +/- 2.52 14.453% * 26.6922% (0.98 0.02 0.02) = 35.582% kept HB2 MET 46 - HN VAL 39 8.24 +/- 1.01 38.678% * 7.4877% (0.27 0.02 0.02) = 26.711% kept QB GLU- 94 - HN VAL 39 16.83 +/- 5.76 15.488% * 11.0715% (0.41 0.02 0.02) = 15.815% kept HB3 LYS+ 33 - HN VAL 39 9.97 +/- 0.82 23.716% * 4.1552% (0.15 0.02 0.02) = 9.089% kept HB2 LEU 71 - HN VAL 39 18.42 +/- 1.52 3.667% * 24.8600% (0.91 0.02 0.02) = 8.408% kept HB3 GLN 56 - HN VAL 39 24.47 +/- 1.66 1.583% * 17.4215% (0.64 0.02 0.02) = 2.544% kept HB2 LYS+ 66 - HN VAL 39 21.58 +/- 1.62 2.414% * 8.3120% (0.30 0.02 0.02) = 1.851% kept Distance limit 4.71 A violated in 18 structures by 2.69 A, eliminated. Peak unassigned. Peak 947 (1.74, 8.31, 116.54 ppm): 10 chemical-shift based assignments, quality = 0.803, support = 6.3, residual support = 24.3: HB2 LEU 37 - HN VAL 39 5.44 +/- 0.22 30.746% * 60.9875% (0.98 6.61 26.93) = 64.682% kept HG LEU 37 - HN VAL 39 5.25 +/- 0.51 36.413% * 20.3679% (0.30 7.13 26.93) = 25.584% kept HD2 LYS+ 34 - HN VAL 39 7.80 +/- 1.72 15.747% * 17.7387% (0.91 2.08 0.27) = 9.635% kept HD2 LYS+ 33 - HN VAL 39 10.54 +/- 0.91 4.511% * 0.2986% (0.37 0.09 0.02) = 0.046% QB LYS+ 109 - HN VAL 39 31.86 +/-10.56 8.349% * 0.1197% (0.64 0.02 0.02) = 0.034% QD1 LEU 71 - HN VAL 39 14.92 +/- 1.74 1.749% * 0.1122% (0.60 0.02 0.02) = 0.007% QB ARG+ 78 - HN VAL 39 15.47 +/- 1.78 1.487% * 0.1271% (0.68 0.02 0.02) = 0.007% HB3 LEU 71 - HN VAL 39 18.76 +/- 1.76 0.823% * 0.1659% (0.89 0.02 0.02) = 0.005% QB LYS+ 119 - HN VAL 39 56.48 +/-13.57 0.099% * 0.0412% (0.22 0.02 0.02) = 0.000% QB LYS+ 120 - HN VAL 39 59.91 +/-14.06 0.076% * 0.0412% (0.22 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.23 A, kept. Peak 948 (1.09, 8.31, 116.54 ppm): 5 chemical-shift based assignments, quality = 0.74, support = 1.88, residual support = 3.02: QG2 THR 11 - HN VAL 39 7.90 +/- 3.31 30.200% * 72.5115% (0.72 2.22 3.66) = 81.284% kept QG2 THR 10 - HN VAL 39 8.66 +/- 1.53 18.968% * 19.5780% (0.93 0.46 0.29) = 13.784% kept HG3 LYS+ 20 - HN VAL 39 9.22 +/- 1.50 17.358% * 6.7111% (0.60 0.25 0.02) = 4.324% kept QB ALA 81 - HN VAL 39 7.38 +/- 1.49 24.800% * 0.3696% (0.41 0.02 0.02) = 0.340% kept HG3 LYS+ 32 - HN VAL 39 11.25 +/- 1.00 8.673% * 0.8298% (0.91 0.02 0.02) = 0.267% kept Distance limit 4.64 A violated in 6 structures by 1.11 A, kept. Peak 949 (7.78, 8.31, 116.54 ppm): 3 chemical-shift based assignments, quality = 0.777, support = 7.59, residual support = 25.5: T HN LEU 37 - HN VAL 39 4.18 +/- 0.15 55.540% * 70.1546% (0.75 10.00 7.62 26.93) = 77.607% kept HN GLU- 36 - HN VAL 39 4.82 +/- 0.56 37.766% * 29.7538% (0.86 1.00 7.47 20.44) = 22.381% kept HN SER 45 - HN VAL 39 9.05 +/- 0.99 6.694% * 0.0916% (0.98 1.00 0.02 0.02) = 0.012% Distance limit 4.25 A violated in 0 structures by 0.01 A, kept. Peak 950 (3.74, 8.31, 116.54 ppm): 2 chemical-shift based assignments, quality = 0.825, support = 5.32, residual support = 76.9: HA2 GLY 40 - HN VAL 39 4.59 +/- 0.21 99.373% * 99.9111% (0.82 5.32 76.93) = 99.999% kept HA2 GLY 53 - HN VAL 39 25.22 +/- 1.39 0.627% * 0.0889% (0.20 0.02 0.02) = 0.001% Distance limit 4.98 A violated in 0 structures by 0.01 A, kept. Peak 951 (1.36, 8.31, 116.54 ppm): 11 chemical-shift based assignments, quality = 0.162, support = 5.81, residual support = 22.6: HB3 LEU 35 - HN VAL 39 5.51 +/- 1.06 45.976% * 80.5332% (0.15 6.13 23.86) = 94.514% kept QG2 THR 10 - HN VAL 39 8.66 +/- 1.53 17.366% * 9.9516% (0.25 0.46 0.29) = 4.411% kept QG LYS+ 109 - HN VAL 39 32.18 +/-10.94 11.663% * 1.3636% (0.79 0.02 0.02) = 0.406% kept HB2 LYS+ 20 - HN VAL 39 9.44 +/- 1.69 12.392% * 0.7635% (0.44 0.02 0.02) = 0.242% kept HB3 LEU 7 - HN VAL 39 14.58 +/- 1.31 2.935% * 1.6434% (0.95 0.02 0.02) = 0.123% kept HG3 ARG+ 47 - HN VAL 39 13.74 +/- 1.38 3.408% * 1.3636% (0.79 0.02 0.02) = 0.119% kept HG LEU 28 - HN VAL 39 14.67 +/- 0.98 2.815% * 1.4772% (0.86 0.02 0.02) = 0.106% kept HB3 LEU 28 - HN VAL 39 15.70 +/- 1.14 2.251% * 0.7635% (0.44 0.02 0.02) = 0.044% HB3 LYS+ 58 - HN VAL 39 20.17 +/- 1.38 1.060% * 1.2385% (0.72 0.02 0.02) = 0.034% QG LYS+ 119 - HN VAL 39 58.03 +/-13.67 0.071% * 0.6391% (0.37 0.02 0.02) = 0.001% QG LYS+ 120 - HN VAL 39 60.79 +/-14.42 0.062% * 0.2628% (0.15 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.46 A, kept. Peak 952 (0.74, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.97, support = 4.19, residual support = 23.5: QD2 LEU 35 - HN VAL 39 5.23 +/- 0.94 58.390% * 94.8038% (0.98 4.24 23.86) = 98.528% kept QG2 THR 10 - HN VAL 39 8.66 +/- 1.53 18.036% * 4.3148% (0.41 0.46 0.29) = 1.385% kept QG2 ILE 48 - HN VAL 39 11.52 +/- 1.14 6.607% * 0.4353% (0.95 0.02 0.02) = 0.051% QD1 LEU 61 - HN VAL 39 13.92 +/- 2.68 4.992% * 0.2373% (0.52 0.02 0.02) = 0.021% QD1 ILE 79 - HN VAL 39 11.53 +/- 1.18 6.800% * 0.0696% (0.15 0.02 0.02) = 0.008% QG2 VAL 4 - HN VAL 39 15.18 +/- 1.61 2.904% * 0.0696% (0.15 0.02 0.02) = 0.004% QD1 LEU 57 - HN VAL 39 16.61 +/- 1.07 2.271% * 0.0696% (0.15 0.02 0.02) = 0.003% Distance limit 4.79 A violated in 3 structures by 0.48 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 = 0.691, support = 4.61, residual support = 33.4: O HA THR 85 - HN THR 85 2.89 +/- 0.05 57.697% * 83.1665% (0.75 10.0 4.50 33.77) = 89.969% kept O HA VAL 84 - HN THR 85 3.51 +/- 0.11 32.489% * 16.4585% (0.15 10.0 5.59 29.66) = 10.026% kept HA LYS+ 92 - HN THR 85 11.61 +/- 3.73 4.118% * 0.0284% (0.26 1.0 0.02 0.02) = 0.002% HA GLU- 89 - HN THR 85 10.39 +/- 1.61 1.613% * 0.0342% (0.31 1.0 0.02 0.02) = 0.001% HA GLU- 98 - HN THR 85 15.67 +/- 5.32 1.642% * 0.0207% (0.19 1.0 0.02 0.02) = 0.001% HA LEU 37 - HN THR 85 13.08 +/- 1.44 0.717% * 0.0342% (0.31 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 85 16.36 +/- 5.30 0.832% * 0.0284% (0.26 1.0 0.02 0.02) = 0.000% HB THR 14 - HN THR 85 13.22 +/- 1.33 0.674% * 0.0284% (0.26 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN THR 85 25.24 +/- 0.88 0.089% * 0.0746% (0.67 1.0 0.02 0.02) = 0.000% HA THR 2 - HN THR 85 28.60 +/- 1.44 0.061% * 0.0721% (0.65 1.0 0.02 0.02) = 0.000% HB THR 2 - HN THR 85 31.33 +/- 1.56 0.047% * 0.0284% (0.26 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 85 58.41 +/-13.09 0.020% * 0.0257% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.673, support = 4.94, residual support = 33.6: QG2 THR 85 - HN THR 85 2.38 +/- 0.40 94.239% * 90.3463% (0.67 4.96 33.77) = 99.565% kept QG2 THR 10 - HN THR 85 7.72 +/- 1.24 3.961% * 9.2844% (0.44 0.78 0.02) = 0.430% kept HB3 LEU 61 - HN THR 85 11.89 +/- 2.65 1.305% * 0.2789% (0.52 0.02 0.02) = 0.004% HG LEU 31 - HN THR 85 15.05 +/- 1.33 0.495% * 0.0904% (0.17 0.02 0.02) = 0.001% Distance limit 3.70 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 = 3.22, residual support = 12.9: HA ASP- 83 - HN THR 85 3.42 +/- 0.30 95.382% * 98.6065% (0.73 3.22 12.86) = 99.983% kept HA THR 10 - HN THR 85 11.79 +/- 1.58 3.246% * 0.2846% (0.34 0.02 0.02) = 0.010% HA ILE 79 - HN THR 85 15.50 +/- 0.46 1.144% * 0.5083% (0.60 0.02 0.02) = 0.006% HA ASP- 54 - HN THR 85 26.50 +/- 1.12 0.227% * 0.6005% (0.71 0.02 0.02) = 0.001% Distance limit 4.36 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 = 0.704, support = 6.65, residual support = 29.5: QG1 VAL 84 - HN THR 85 2.65 +/- 0.85 54.874% * 43.4047% (0.67 6.50 29.66) = 59.569% kept QG2 VAL 84 - HN THR 85 3.48 +/- 0.44 30.975% * 51.6227% (0.75 6.94 29.66) = 39.992% kept QG2 THR 10 - HN THR 85 7.72 +/- 1.24 4.030% * 4.0572% (0.53 0.78 0.02) = 0.409% kept QG2 VAL 39 - HN THR 85 9.30 +/- 2.47 4.493% * 0.1409% (0.71 0.02 0.02) = 0.016% QG2 ILE 9 - HN THR 85 11.64 +/- 1.74 1.118% * 0.1375% (0.69 0.02 0.02) = 0.004% QG2 ILE 79 - HN THR 85 11.49 +/- 0.62 0.759% * 0.1477% (0.75 0.02 0.02) = 0.003% QD1 ILE 9 - HN THR 85 12.67 +/- 1.96 0.776% * 0.1245% (0.63 0.02 0.02) = 0.002% QD2 LEU 37 - HN THR 85 12.85 +/- 1.55 0.801% * 0.0725% (0.37 0.02 0.02) = 0.001% QD2 LEU 61 - HN THR 85 10.15 +/- 2.65 1.423% * 0.0372% (0.19 0.02 0.02) = 0.001% HG LEU 71 - HN THR 85 18.44 +/- 1.82 0.212% * 0.1375% (0.69 0.02 0.02) = 0.001% QD1 LEU 68 - HN THR 85 16.03 +/- 1.16 0.293% * 0.0844% (0.43 0.02 0.02) = 0.001% QD1 LEU 50 - HN THR 85 16.40 +/- 0.59 0.246% * 0.0332% (0.17 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.394, support = 5.57, residual support = 42.0: T HN GLY 86 - HN THR 85 2.42 +/- 0.22 72.709% * 79.0529% (0.40 10.00 5.58 44.67) = 92.949% kept HN GLY 87 - HN THR 85 3.77 +/- 0.57 22.036% * 19.7607% (0.37 1.00 5.40 6.83) = 7.042% kept T HN GLY 64 - HN THR 85 15.19 +/- 1.78 0.344% * 0.7905% (0.40 10.00 0.02 0.02) = 0.004% HN ASP- 93 - HN THR 85 12.23 +/- 4.49 2.568% * 0.0791% (0.40 1.00 0.02 0.02) = 0.003% HN MET 96 - HN THR 85 15.66 +/- 5.43 1.082% * 0.0375% (0.19 1.00 0.02 0.02) = 0.001% HN LEU 31 - HN THR 85 15.14 +/- 0.92 0.336% * 0.0851% (0.43 1.00 0.02 0.02) = 0.000% HN LYS+ 99 - HN THR 85 16.13 +/- 5.16 0.842% * 0.0297% (0.15 1.00 0.02 0.02) = 0.000% HN ARG+ 115 - HN THR 85 50.02 +/-11.35 0.018% * 0.1348% (0.67 1.00 0.02 0.02) = 0.000% HN GLY 108 - HN THR 85 31.87 +/- 8.96 0.065% * 0.0297% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.74, support = 5.56, residual support = 29.2: HB VAL 84 - HN THR 85 4.08 +/- 0.44 79.602% * 91.4005% (0.75 5.61 29.66) = 98.315% kept HG2 MET 46 - HN THR 85 7.51 +/- 0.92 16.047% * 7.6864% (0.13 2.69 1.43) = 1.667% kept HB2 GLN 49 - HN THR 85 12.93 +/- 0.64 2.714% * 0.3149% (0.73 0.02 0.02) = 0.012% HB3 TYR 22 - HN THR 85 18.89 +/- 1.03 0.890% * 0.3256% (0.75 0.02 0.02) = 0.004% HG2 GLU- 19 - HN THR 85 20.78 +/- 1.79 0.747% * 0.2726% (0.63 0.02 0.02) = 0.003% Distance limit 4.79 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 = 0.629, support = 2.15, residual support = 42.8: QA GLY 86 - HN THR 85 4.25 +/- 0.18 55.567% * 88.9695% (0.65 2.23 44.67) = 95.057% kept QA GLY 87 - HN THR 85 5.30 +/- 0.66 31.916% * 7.9403% (0.19 0.69 6.83) = 4.873% kept HA GLU- 36 - HN THR 85 10.49 +/- 1.41 4.611% * 0.2562% (0.21 0.02 0.02) = 0.023% HB3 SER 27 - HN THR 85 17.04 +/- 1.47 0.942% * 0.6690% (0.55 0.02 0.02) = 0.012% HD3 PRO 23 - HN THR 85 19.32 +/- 1.16 0.621% * 0.9213% (0.75 0.02 0.02) = 0.011% HA VAL 38 - HN THR 85 15.29 +/- 2.30 3.060% * 0.1823% (0.15 0.02 0.02) = 0.011% HA LYS+ 33 - HN THR 85 11.92 +/- 1.73 2.976% * 0.1422% (0.12 0.02 0.02) = 0.008% HA2 GLY 76 - HN THR 85 24.36 +/- 1.29 0.307% * 0.9193% (0.75 0.02 0.02) = 0.005% Distance limit 4.70 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 = 3.32, residual support = 12.9: HB2 ASP- 83 - HN THR 85 4.35 +/- 0.70 96.530% * 99.7700% (0.55 3.32 12.86) = 99.992% kept HB3 TYR 100 - HN THR 85 18.07 +/- 5.78 3.470% * 0.2300% (0.21 0.02 0.02) = 0.008% 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 = 3.34, residual support = 12.9: HB3 ASP- 83 - HN THR 85 4.16 +/- 0.70 98.463% * 99.0332% (0.43 3.34 12.86) = 99.985% kept HG3 MET 26 - HN THR 85 18.74 +/- 1.41 1.537% * 0.9668% (0.69 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 967 (1.74, 7.79, 116.23 ppm): 12 chemical-shift based assignments, quality = 0.87, support = 8.89, residual support = 228.5: O HB2 LEU 37 - HN LEU 37 2.22 +/- 0.33 67.304% * 82.8370% (0.90 10.0 8.96 229.00) = 94.606% kept HG LEU 37 - HN LEU 37 3.58 +/- 0.54 21.599% * 14.1578% (0.38 1.0 8.02 229.00) = 5.189% kept HD2 LYS+ 34 - HN LEU 37 5.75 +/- 0.84 4.411% * 2.6760% (0.78 1.0 0.75 0.02) = 0.200% kept QB LYS+ 109 - HN LEU 37 31.59 +/-10.18 3.065% * 0.0452% (0.49 1.0 0.02 0.02) = 0.002% HD2 LYS+ 33 - HN LEU 37 7.86 +/- 1.38 2.093% * 0.0418% (0.45 1.0 0.02 0.02) = 0.001% QD1 LEU 71 - HN LEU 37 13.47 +/- 1.55 0.357% * 0.0418% (0.45 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HN LEU 37 17.36 +/- 1.96 0.170% * 0.0687% (0.74 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HN LEU 37 16.39 +/- 1.15 0.188% * 0.0486% (0.53 1.0 0.02 0.02) = 0.000% QB LYS+ 92 - HN LEU 37 17.23 +/- 5.11 0.525% * 0.0170% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 4 - HN LEU 37 15.99 +/- 1.53 0.251% * 0.0132% (0.14 1.0 0.02 0.02) = 0.000% QB LYS+ 119 - HN LEU 37 56.22 +/-12.90 0.021% * 0.0265% (0.29 1.0 0.02 0.02) = 0.000% QB LYS+ 120 - HN LEU 37 59.61 +/-13.47 0.016% * 0.0265% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.677, support = 7.51, residual support = 64.3: HB2 GLU- 36 - HN LEU 37 3.72 +/- 0.29 26.068% * 85.8359% (0.88 7.73 64.32) = 72.629% kept HG3 GLU- 36 - HN LEU 37 2.48 +/- 0.59 67.090% * 12.5495% (0.14 6.93 64.32) = 27.329% kept QG GLU- 98 - HN LEU 37 16.08 +/- 6.56 2.416% * 0.2221% (0.88 0.02 0.02) = 0.017% HB ILE 48 - HN LEU 37 12.40 +/- 1.73 1.162% * 0.1795% (0.71 0.02 0.02) = 0.007% HB2 MET 26 - HN LEU 37 12.84 +/- 0.76 0.663% * 0.1613% (0.64 0.02 0.02) = 0.003% HG LEU 68 - HN LEU 37 14.38 +/- 1.91 0.652% * 0.1613% (0.64 0.02 0.02) = 0.003% QG GLU- 89 - HN LEU 37 14.77 +/- 1.48 0.564% * 0.1613% (0.64 0.02 0.02) = 0.003% HB2 LEU 68 - HN LEU 37 15.64 +/- 1.24 0.433% * 0.1880% (0.74 0.02 0.02) = 0.003% QG GLU- 101 - HN LEU 37 18.65 +/- 6.16 0.379% * 0.2106% (0.83 0.02 0.02) = 0.003% HG3 GLU- 19 - HN LEU 37 15.46 +/- 1.47 0.386% * 0.1880% (0.74 0.02 0.02) = 0.002% HG2 GLU- 3 - HN LEU 37 19.73 +/- 1.45 0.186% * 0.1424% (0.56 0.02 0.02) = 0.001% Distance limit 3.70 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 = 0.895, support = 7.71, residual support = 228.6: O HB3 LEU 37 - HN LEU 37 3.19 +/- 0.39 68.268% * 98.3428% (0.90 10.0 7.72 229.00) = 99.844% kept HD3 LYS+ 33 - HN LEU 37 7.84 +/- 1.16 7.257% * 0.9239% (0.49 1.0 0.34 0.02) = 0.100% HD3 LYS+ 34 - HN LEU 37 6.53 +/- 1.14 11.193% * 0.2084% (0.35 1.0 0.11 0.02) = 0.035% HG2 LYS+ 34 - HN LEU 37 7.32 +/- 0.81 7.328% * 0.1714% (0.29 1.0 0.11 0.02) = 0.019% HB3 GLN 49 - HN LEU 37 15.94 +/- 1.67 0.657% * 0.0740% (0.67 1.0 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN LEU 37 13.34 +/- 2.02 1.905% * 0.0202% (0.18 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN LEU 37 16.34 +/- 1.62 0.584% * 0.0577% (0.53 1.0 0.02 0.02) = 0.001% QD LYS+ 66 - HN LEU 37 17.81 +/- 1.40 0.427% * 0.0779% (0.71 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - HN LEU 37 13.53 +/- 1.89 1.280% * 0.0178% (0.16 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 37 20.00 +/- 1.52 0.311% * 0.0312% (0.28 1.0 0.02 0.02) = 0.000% HB2 LEU 57 - HN LEU 37 20.96 +/- 1.44 0.274% * 0.0315% (0.29 1.0 0.02 0.02) = 0.000% QD LYS+ 58 - HN LEU 37 19.53 +/- 2.13 0.387% * 0.0178% (0.16 1.0 0.02 0.02) = 0.000% QB ARG+ 115 - HN LEU 37 46.55 +/-11.78 0.130% * 0.0254% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.60 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 = 7.67, residual support = 63.5: HB3 GLU- 36 - HN LEU 37 3.37 +/- 0.46 70.223% * 94.2550% (0.86 7.76 64.32) = 98.671% kept HB2 LYS+ 33 - HN LEU 37 6.25 +/- 1.38 18.582% * 4.5321% (0.93 0.34 0.02) = 1.255% kept HB2 MET 46 - HN LEU 37 8.36 +/- 1.86 6.617% * 0.6539% (0.60 0.08 0.02) = 0.065% HG3 PRO 23 - HN LEU 37 12.93 +/- 1.04 1.412% * 0.2428% (0.86 0.02 0.02) = 0.005% HG2 PRO 17 - HN LEU 37 17.77 +/- 1.96 0.595% * 0.1910% (0.67 0.02 0.02) = 0.002% HB3 MET 26 - HN LEU 37 12.45 +/- 1.25 1.542% * 0.0731% (0.26 0.02 0.02) = 0.002% HB2 GLU- 19 - HN LEU 37 14.87 +/- 1.37 1.029% * 0.0520% (0.18 0.02 0.02) = 0.001% Distance limit 4.02 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 = 0.909, support = 10.4, residual support = 81.6: HN VAL 38 - HN LEU 37 2.72 +/- 0.15 72.809% * 58.8238% (0.92 10.89 93.53) = 81.738% kept HN THR 41 - HN LEU 37 4.18 +/- 0.51 23.329% * 41.0074% (0.86 8.15 28.00) = 18.258% kept HD22 ASN 12 - HN LEU 37 12.85 +/- 3.02 1.771% * 0.0661% (0.56 0.02 0.02) = 0.002% QE PHE 16 - HN LEU 37 12.64 +/- 2.20 1.021% * 0.0617% (0.53 0.02 0.02) = 0.001% HN THR 14 - HN LEU 37 12.72 +/- 2.73 1.070% * 0.0409% (0.35 0.02 0.02) = 0.001% Distance limit 3.37 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 = 0.896, support = 9.11, residual support = 229.0: O HA LEU 37 - HN LEU 37 2.75 +/- 0.05 95.076% * 99.4187% (0.90 10.0 9.11 229.00) = 99.996% kept HA GLU- 98 - HN LEU 37 18.05 +/- 6.51 1.346% * 0.1028% (0.93 1.0 0.02 0.02) = 0.001% HB THR 14 - HN LEU 37 13.36 +/- 2.59 1.118% * 0.1021% (0.92 1.0 0.02 0.02) = 0.001% HA VAL 84 - HN LEU 37 14.21 +/- 1.46 0.778% * 0.1010% (0.91 1.0 0.02 0.02) = 0.001% HA GLU- 89 - HN LEU 37 18.27 +/- 2.97 0.482% * 0.0994% (0.90 1.0 0.02 0.02) = 0.001% HA THR 85 - HN LEU 37 14.81 +/- 1.83 0.756% * 0.0286% (0.26 1.0 0.02 0.02) = 0.000% HA1 GLY 72 - HN LEU 37 19.95 +/- 2.69 0.338% * 0.0159% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN LEU 37 60.15 +/-14.78 0.040% * 0.1028% (0.93 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HN LEU 37 52.27 +/-13.32 0.068% * 0.0286% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.758, support = 7.4, residual support = 202.4: QD1 LEU 37 - HN LEU 37 3.75 +/- 0.46 50.921% * 63.8400% (0.81 7.95 229.00) = 83.973% kept QG2 VAL 38 - HN LEU 37 5.05 +/- 0.59 24.952% * 13.6913% (0.21 6.64 93.53) = 8.825% kept QG1 VAL 39 - HN LEU 37 6.27 +/- 0.71 14.070% * 18.4389% (0.88 2.10 26.93) = 6.702% kept QG2 THR 10 - HN LEU 37 9.69 +/- 1.68 5.135% * 3.6257% (0.83 0.44 0.02) = 0.481% kept QG1 VAL 97 - HN LEU 37 15.54 +/- 5.64 2.590% * 0.1752% (0.88 0.02 0.02) = 0.012% QG1 VAL 73 - HN LEU 37 13.23 +/- 1.85 1.672% * 0.1752% (0.88 0.02 0.02) = 0.008% HG LEU 57 - HN LEU 37 19.93 +/- 1.53 0.386% * 0.0251% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN LEU 37 22.37 +/- 1.70 0.273% * 0.0286% (0.14 0.02 0.02) = 0.000% Distance limit 4.03 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 = 7.62, residual support = 26.9: T HN VAL 39 - HN LEU 37 4.18 +/- 0.15 84.606% * 99.6218% (0.92 10.00 7.62 26.93) = 99.990% kept HN MET 102 - HN LEU 37 21.16 +/- 7.09 4.920% * 0.0610% (0.56 1.00 0.02 0.02) = 0.004% HN LEU 28 - HN LEU 37 13.72 +/- 0.77 2.506% * 0.0970% (0.90 1.00 0.02 0.02) = 0.003% HN ASP- 83 - HN LEU 37 12.27 +/- 1.67 3.936% * 0.0377% (0.35 1.00 0.02 0.02) = 0.002% HN GLU- 101 - HN LEU 37 20.32 +/- 6.61 1.918% * 0.0377% (0.35 1.00 0.02 0.02) = 0.001% HN GLN 56 - HN LEU 37 23.82 +/- 1.30 0.481% * 0.0872% (0.81 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN LEU 37 43.21 +/-11.56 0.685% * 0.0377% (0.35 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HN LEU 37 19.22 +/- 1.39 0.948% * 0.0199% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.57 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 = 7.99, residual support = 64.3: O HA GLU- 36 - HN LEU 37 3.63 +/- 0.02 88.289% * 99.3343% (0.53 10.0 7.99 64.32) = 99.986% kept HD3 PRO 23 - HN LEU 37 11.68 +/- 0.94 2.848% * 0.1522% (0.81 1.0 0.02 0.02) = 0.005% QA GLY 86 - HN LEU 37 13.47 +/- 1.13 1.858% * 0.1755% (0.93 1.0 0.02 0.02) = 0.004% HB3 SER 27 - HN LEU 37 12.58 +/- 1.04 2.277% * 0.0721% (0.38 1.0 0.02 0.02) = 0.002% QA GLY 87 - HN LEU 37 15.09 +/- 1.68 1.408% * 0.0923% (0.49 1.0 0.02 0.02) = 0.001% HA2 GLY 76 - HN LEU 37 19.79 +/- 1.39 0.572% * 0.1466% (0.78 1.0 0.02 0.02) = 0.001% HA LEU 28 - HN LEU 37 11.82 +/- 0.96 2.748% * 0.0271% (0.14 1.0 0.02 0.02) = 0.001% Distance limit 4.29 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 = 7.16, residual support = 64.3: HG2 GLU- 36 - HN LEU 37 2.16 +/- 0.68 98.468% * 99.3279% (0.74 7.16 64.32) = 99.996% kept QB ASN 88 - HN LEU 37 14.68 +/- 2.15 0.658% * 0.3108% (0.83 0.02 0.02) = 0.002% HB2 ASP- 6 - HN LEU 37 17.14 +/- 1.29 0.361% * 0.3006% (0.81 0.02 0.02) = 0.001% HB2 TYR 5 - HN LEU 37 16.76 +/- 1.34 0.513% * 0.0607% (0.16 0.02 0.02) = 0.000% Distance limit 5.19 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 = 0.658, support = 0.02, residual support = 0.02: HA VAL 82 - HN LEU 37 12.16 +/- 1.79 21.056% * 18.2104% (0.86 0.02 0.02) = 37.219% kept HA SER 95 - HN LEU 37 19.67 +/- 6.10 9.334% * 18.2104% (0.86 0.02 0.02) = 16.498% kept HA ASN 29 - HN LEU 37 10.70 +/- 1.43 29.545% * 4.3919% (0.21 0.02 0.02) = 12.595% kept HB2 SER 27 - HN LEU 37 14.06 +/- 0.87 12.815% * 8.8443% (0.42 0.02 0.02) = 11.001% kept HA ASP- 75 - HN LEU 37 18.69 +/- 1.01 5.557% * 15.0760% (0.71 0.02 0.02) = 8.132% kept HA ASP- 55 - HN LEU 37 23.95 +/- 1.99 2.685% * 18.6610% (0.88 0.02 0.02) = 4.863% kept HA LYS+ 109 - HN LEU 37 35.87 +/-10.94 9.269% * 4.3919% (0.21 0.02 0.02) = 3.951% kept HA LYS+ 69 - HN LEU 37 19.81 +/- 1.31 4.593% * 6.7291% (0.32 0.02 0.02) = 3.000% kept HA LYS+ 66 - HN LEU 37 18.98 +/- 0.96 5.148% * 5.4849% (0.26 0.02 0.02) = 2.741% kept Distance limit 5.35 A violated in 19 structures by 3.92 A, eliminated. Peak unassigned. Peak 980 (1.39, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.242, support = 0.386, residual support = 0.02: QG2 THR 10 - HN LEU 37 9.69 +/- 1.68 43.963% * 54.6489% (0.20 0.44 0.02) = 87.633% kept HG LEU 28 - HN LEU 37 13.20 +/- 1.27 19.307% * 7.6827% (0.60 0.02 0.02) = 5.410% kept HB3 LYS+ 58 - HN LEU 37 20.00 +/- 1.52 5.540% * 9.9993% (0.78 0.02 0.02) = 2.020% kept HB2 ARG+ 74 - HN LEU 37 20.90 +/- 1.39 4.828% * 9.5097% (0.74 0.02 0.02) = 1.675% kept QB ALA 65 - HN LEU 37 15.22 +/- 1.24 12.515% * 3.6655% (0.29 0.02 0.02) = 1.673% kept HB3 LEU 7 - HN LEU 37 14.94 +/- 1.23 13.094% * 2.6440% (0.21 0.02 0.02) = 1.263% kept QG LYS+ 119 - HN LEU 37 57.76 +/-13.00 0.754% * 11.8498% (0.93 0.02 0.02) = 0.326% kept Distance limit 5.50 A violated in 18 structures by 3.59 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 = 0.298, support = 0.02, residual support = 0.02: HB THR 10 - HN THR 2 25.16 +/- 1.23 42.047% * 31.9597% (0.35 0.02 0.02) = 51.201% kept HA ASP- 105 - HN THR 2 37.43 +/-11.01 20.756% * 25.3085% (0.27 0.02 0.02) = 20.015% kept HA TYR 100 - HN THR 2 32.92 +/- 7.34 23.580% * 17.4233% (0.19 0.02 0.02) = 15.653% kept HA ASP- 112 - HN THR 2 52.50 +/-16.30 13.617% * 25.3085% (0.27 0.02 0.02) = 13.131% kept Distance limit 3.64 A violated in 20 structures by 18.94 A, eliminated. Peak unassigned. Peak 984 (4.09, 8.11, 116.10 ppm): 6 chemical-shift based assignments, quality = 0.426, support = 0.02, residual support = 0.14: HA1 GLY 25 - HN THR 2 8.59 +/- 1.62 75.698% * 19.5842% (0.42 0.02 0.17) = 80.737% kept HA LYS+ 120 - HN THR 2 73.44 +/-20.54 4.678% * 28.2583% (0.61 0.02 0.02) = 7.199% kept HA LYS+ 34 - HN THR 2 18.74 +/- 1.70 10.372% * 8.7997% (0.19 0.02 0.02) = 4.970% kept HA THR 106 - HN THR 2 39.15 +/-12.06 3.094% * 28.2583% (0.61 0.02 0.02) = 4.761% kept HB2 SER 45 - HN THR 2 29.39 +/- 1.12 2.498% * 10.7004% (0.23 0.02 0.02) = 1.456% kept HB THR 106 - HN THR 2 38.80 +/-12.35 3.661% * 4.3990% (0.09 0.02 0.02) = 0.877% kept Distance limit 4.14 A violated in 19 structures by 4.41 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 = 20.3: QG2 THR 2 - HN THR 2 3.72 +/- 0.04 92.844% * 96.3305% (0.61 3.00 20.26) = 99.960% kept HB3 LEU 68 - HN THR 2 11.46 +/- 0.72 3.297% * 0.6088% (0.58 0.02 0.02) = 0.022% HB3 LYS+ 20 - HN THR 2 18.56 +/- 0.84 0.764% * 0.6309% (0.60 0.02 0.02) = 0.005% QG2 THR 10 - HN THR 2 21.60 +/- 0.99 0.486% * 0.5622% (0.54 0.02 0.02) = 0.003% HG3 ARG+ 78 - HN THR 2 22.81 +/- 0.77 0.407% * 0.6088% (0.58 0.02 0.02) = 0.003% QG2 THR 14 - HN THR 2 24.29 +/- 2.06 0.364% * 0.6379% (0.61 0.02 0.02) = 0.003% HG3 LYS+ 20 - HN THR 2 19.54 +/- 1.55 0.686% * 0.2886% (0.27 0.02 0.02) = 0.002% QG2 THR 11 - HN THR 2 22.04 +/- 1.46 0.467% * 0.2195% (0.21 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN THR 2 19.93 +/- 1.63 0.684% * 0.1127% (0.11 0.02 0.02) = 0.001% Distance limit 4.60 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 = 2.55, residual support = 20.3: O HB THR 2 - HN THR 2 2.36 +/- 0.12 62.091% * 59.5142% (0.61 10.0 2.31 20.26) = 76.433% kept O HA THR 2 - HN THR 2 2.93 +/- 0.00 32.612% * 33.9950% (0.35 10.0 3.30 20.26) = 22.931% kept HA GLU- 3 - HN THR 2 5.51 +/- 0.10 4.951% * 6.2033% (0.40 1.0 3.19 23.34) = 0.635% kept HA1 GLY 76 - HN THR 2 17.54 +/- 0.89 0.156% * 0.0316% (0.32 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN THR 2 32.01 +/- 6.68 0.037% * 0.0595% (0.61 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN THR 2 33.02 +/- 4.52 0.029% * 0.0595% (0.61 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN THR 2 62.97 +/-18.58 0.034% * 0.0459% (0.47 1.0 0.02 0.02) = 0.000% HB THR 85 - HN THR 2 31.13 +/- 1.23 0.027% * 0.0539% (0.55 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HN THR 2 33.02 +/- 7.90 0.038% * 0.0205% (0.21 1.0 0.02 0.02) = 0.000% HA THR 85 - HN THR 2 32.60 +/- 1.34 0.024% * 0.0167% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.352, support = 0.02, residual support = 0.02: HB2 LEU 31 - HN THR 2 15.67 +/- 1.21 23.704% * 8.7580% (0.32 0.02 0.02) = 25.209% kept QG MET 96 - HN THR 2 27.37 +/- 6.75 7.745% * 12.7215% (0.47 0.02 0.02) = 11.965% kept HG3 GLN 49 - HN THR 2 24.71 +/- 1.30 6.206% * 15.3664% (0.57 0.02 0.02) = 11.581% kept QB MET 18 - HN THR 2 21.18 +/- 0.48 9.562% * 8.7580% (0.32 0.02 0.02) = 10.169% kept HB ILE 79 - HN THR 2 19.30 +/- 1.06 12.842% * 6.2475% (0.23 0.02 0.02) = 9.743% kept HB VAL 38 - HN THR 2 22.08 +/- 1.85 8.804% * 8.7580% (0.32 0.02 0.02) = 9.363% kept HB VAL 97 - HN THR 2 31.26 +/- 6.44 4.255% * 11.4344% (0.42 0.02 0.02) = 5.908% kept HB2 GLN 56 - HN THR 2 27.13 +/- 2.18 4.909% * 9.4243% (0.35 0.02 0.02) = 5.618% kept QB LYS+ 99 - HN THR 2 28.82 +/- 6.46 5.752% * 6.2475% (0.23 0.02 0.02) = 4.364% kept HB VAL 43 - HN THR 2 23.57 +/- 1.54 7.202% * 2.5684% (0.09 0.02 0.02) = 2.246% kept HB VAL 114 - HN THR 2 57.85 +/-17.76 2.161% * 7.4630% (0.27 0.02 0.02) = 1.959% kept HG3 GLU- 60 - HN THR 2 24.42 +/- 2.25 6.857% * 2.2528% (0.08 0.02 0.02) = 1.876% kept Distance limit 5.50 A violated in 20 structures by 8.26 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 = 23.3: T HN GLU- 3 - HN THR 2 4.35 +/- 0.07 94.543% * 97.9211% (0.59 10.00 3.58 23.34) = 99.990% kept T HN GLN 56 - HN THR 2 24.69 +/- 1.82 0.549% * 0.6154% (0.37 10.00 0.02 0.02) = 0.004% T HN ASP- 105 - HN THR 2 37.29 +/-10.67 0.348% * 0.9100% (0.55 10.00 0.02 0.02) = 0.003% HN LEU 28 - HN THR 2 15.91 +/- 1.02 2.039% * 0.0455% (0.27 1.00 0.02 0.02) = 0.001% HN GLU- 101 - HN THR 2 33.40 +/- 7.66 0.327% * 0.1006% (0.61 1.00 0.02 0.02) = 0.000% HN ASP- 83 - HN THR 2 29.60 +/- 1.39 0.308% * 0.1006% (0.61 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 2 51.67 +/-16.30 0.265% * 0.1006% (0.61 1.00 0.02 0.02) = 0.000% HN THR 11 - HN THR 2 26.62 +/- 1.24 0.422% * 0.0615% (0.37 1.00 0.02 0.02) = 0.000% HN VAL 39 - HN THR 2 24.63 +/- 1.93 0.562% * 0.0381% (0.23 1.00 0.02 0.02) = 0.000% HN ASN 88 - HN THR 2 32.89 +/- 1.98 0.229% * 0.0910% (0.55 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HN THR 2 35.81 +/- 9.85 0.409% * 0.0157% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 4.62 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 = 0.463, support = 0.02, residual support = 0.02: HA ASP- 70 - HN THR 2 14.35 +/- 1.43 33.658% * 12.9269% (0.49 0.02 0.02) = 38.590% kept HA ASP- 30 - HN THR 2 17.36 +/- 1.90 20.476% * 11.7228% (0.44 0.02 0.02) = 21.289% kept HA1 GLY 59 - HN THR 2 21.79 +/- 2.47 10.334% * 15.2713% (0.58 0.02 0.02) = 13.996% kept HA GLN 56 - HN THR 2 26.54 +/- 1.56 5.336% * 15.5798% (0.59 0.02 0.02) = 7.373% kept HB THR 42 - HN THR 2 27.49 +/- 2.47 5.070% * 11.0893% (0.42 0.02 0.02) = 4.987% kept HA LYS+ 58 - HN THR 2 22.22 +/- 2.32 9.538% * 4.9827% (0.19 0.02 0.02) = 4.215% kept HA SER 103 - HN THR 2 35.10 +/- 9.19 5.006% * 6.6369% (0.25 0.02 0.02) = 2.947% kept HA ARG+ 110 - HN THR 2 47.32 +/-15.41 4.344% * 7.2378% (0.27 0.02 0.02) = 2.788% kept HA TYR 107 - HN THR 2 40.97 +/-12.74 4.096% * 6.0589% (0.23 0.02 0.02) = 2.201% kept HA SER 113 - HN THR 2 55.01 +/-16.95 2.142% * 8.4936% (0.32 0.02 0.02) = 1.614% kept Distance limit 5.05 A violated in 20 structures by 8.03 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 48.37 +/-12.63 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 3.79 A violated in 20 structures by 44.58 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 = 6.56: O QB SER 113 - HN SER 113 2.98 +/- 0.33 98.335% * 99.6236% (0.57 10.0 1.60 6.56) = 99.998% kept HA2 GLY 108 - HN SER 113 15.09 +/- 2.12 1.303% * 0.1012% (0.47 1.0 0.02 0.02) = 0.001% HA LEU 31 - HN SER 113 47.78 +/-12.58 0.092% * 0.1820% (0.84 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HN SER 113 47.43 +/-11.82 0.104% * 0.0594% (0.27 1.0 0.02 0.02) = 0.000% QB SER 103 - HN SER 113 26.75 +/- 3.49 0.166% * 0.0337% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.33 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 = 4.07: O HA ASP- 112 - HN SER 113 2.51 +/- 0.13 99.297% * 97.4616% (0.14 10.0 1.34 4.07) = 99.995% kept HA TRP 117 - HN SER 113 14.92 +/- 0.40 0.488% * 0.8475% (0.80 1.0 0.02 0.02) = 0.004% HA THR 42 - HN SER 113 45.29 +/-10.46 0.037% * 0.8939% (0.84 1.0 0.02 0.02) = 0.000% HA ASP- 105 - HN SER 113 24.79 +/- 2.55 0.119% * 0.1458% (0.14 1.0 0.02 0.02) = 0.000% HA ASP- 15 - HN SER 113 48.60 +/-10.60 0.024% * 0.3885% (0.36 1.0 0.02 0.02) = 0.000% HA PRO 17 - HN SER 113 49.33 +/-12.04 0.035% * 0.2627% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.01 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 = 4.07: QB ASP- 112 - HN SER 113 2.81 +/- 0.44 99.033% * 97.5769% (0.87 1.95 4.07) = 99.994% kept QB ASP- 105 - HN SER 113 21.74 +/- 2.29 0.360% * 0.8859% (0.77 0.02 0.02) = 0.003% HB2 ASP- 75 - HN SER 113 52.83 +/-16.45 0.128% * 0.8531% (0.74 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN SER 113 45.87 +/-12.01 0.227% * 0.2547% (0.22 0.02 0.02) = 0.001% QB MET 102 - HN SER 113 28.87 +/- 3.87 0.160% * 0.2274% (0.20 0.02 0.02) = 0.000% HB3 ASP- 70 - HN SER 113 50.29 +/-14.91 0.093% * 0.2021% (0.18 0.02 0.02) = 0.000% Distance limit 5.09 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 = 0.794, support = 0.02, residual support = 0.02: HA ARG+ 110 - HN SER 113 9.47 +/- 0.46 70.234% * 17.1634% (0.84 0.02 0.02) = 78.777% kept HA GLN 56 - HN SER 113 51.46 +/-16.07 11.744% * 8.8316% (0.43 0.02 0.02) = 6.778% kept HA LYS+ 58 - HN SER 113 50.78 +/-15.44 6.259% * 15.1551% (0.74 0.02 0.02) = 6.199% kept HA ASP- 30 - HN SER 113 47.03 +/-12.43 2.673% * 17.9834% (0.88 0.02 0.02) = 3.141% kept HA ASP- 70 - HN SER 113 51.29 +/-15.76 1.965% * 17.5102% (0.86 0.02 0.02) = 2.249% kept HA1 GLY 59 - HN SER 113 49.15 +/-13.91 2.668% * 8.1345% (0.40 0.02 0.02) = 1.418% kept HA VAL 4 - HN SER 113 51.18 +/-15.16 1.363% * 8.8316% (0.43 0.02 0.02) = 0.787% kept HB THR 42 - HN SER 113 45.11 +/-10.21 1.631% * 3.5907% (0.18 0.02 0.02) = 0.383% kept HB2 SER 67 - HN SER 113 50.59 +/-14.73 1.463% * 2.7995% (0.14 0.02 0.02) = 0.268% kept Distance limit 4.65 A violated in 20 structures by 4.73 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 = 0.892, support = 6.0, residual support = 56.5: O HB3 SER 45 - HN SER 45 3.49 +/- 0.39 67.251% * 94.3544% (0.89 10.0 6.03 56.89) = 99.334% kept HB THR 41 - HN SER 45 8.12 +/- 1.04 7.027% * 2.6169% (0.55 1.0 0.90 1.62) = 0.288% kept HA LYS+ 33 - HN SER 45 7.54 +/- 2.22 10.801% * 1.5147% (0.70 1.0 0.41 0.02) = 0.256% kept HA VAL 38 - HN SER 45 11.73 +/- 1.71 6.603% * 1.1058% (0.63 1.0 0.33 0.02) = 0.114% kept HA VAL 39 - HN SER 45 10.70 +/- 1.43 2.914% * 0.0661% (0.63 1.0 0.02 0.02) = 0.003% QB SER 95 - HN SER 45 14.83 +/- 4.63 2.660% * 0.0584% (0.55 1.0 0.02 0.02) = 0.002% HA LEU 68 - HN SER 45 16.85 +/- 1.06 0.668% * 0.0944% (0.89 1.0 0.02 0.02) = 0.001% HB3 SER 67 - HN SER 45 19.97 +/- 2.06 0.487% * 0.0889% (0.84 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HN SER 45 13.76 +/- 1.73 1.343% * 0.0169% (0.16 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN SER 45 32.87 +/- 8.40 0.244% * 0.0835% (0.79 1.0 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.21 A, kept. Peak 1000 (4.52, 7.78, 115.55 ppm): 12 chemical-shift based assignments, quality = 0.697, support = 5.39, residual support = 56.7: O HA SER 45 - HN SER 45 2.89 +/- 0.06 79.380% * 93.8586% (0.70 10.0 5.41 56.89) = 99.593% kept HA THR 41 - HN SER 45 7.49 +/- 0.93 5.392% * 5.4914% (0.91 1.0 0.89 1.62) = 0.396% kept HB THR 11 - HN SER 45 10.77 +/- 1.74 2.335% * 0.0939% (0.70 1.0 0.02 0.02) = 0.003% HA PHE 91 - HN SER 45 13.46 +/- 2.94 1.699% * 0.0892% (0.66 1.0 0.02 0.02) = 0.002% HA ASP- 93 - HN SER 45 14.15 +/- 4.43 1.734% * 0.0745% (0.55 1.0 0.02 0.02) = 0.002% HA LYS+ 20 - HN SER 45 15.87 +/- 2.35 0.713% * 0.0983% (0.73 1.0 0.02 0.02) = 0.001% HA MET 96 - HN SER 45 17.09 +/- 5.37 1.140% * 0.0598% (0.44 1.0 0.02 0.02) = 0.001% HB THR 10 - HN SER 45 10.11 +/- 2.65 3.819% * 0.0166% (0.12 1.0 0.02 3.27) = 0.001% HA TYR 100 - HN SER 45 18.30 +/- 5.63 1.150% * 0.0379% (0.28 1.0 0.02 0.02) = 0.001% HA THR 14 - HN SER 45 13.13 +/- 1.56 0.982% * 0.0379% (0.28 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN SER 45 19.44 +/- 1.11 0.270% * 0.1204% (0.89 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HN SER 45 13.53 +/- 2.60 1.386% * 0.0215% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.45 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 = 10.3, residual support = 73.5: HN MET 46 - HN SER 45 2.10 +/- 0.38 99.033% * 99.9100% (0.88 10.29 73.48) = 100.000% kept HN ASP- 63 - HN SER 45 12.85 +/- 1.60 0.565% * 0.0398% (0.18 0.02 0.02) = 0.000% QD PHE 16 - HN SER 45 14.70 +/- 1.35 0.403% * 0.0501% (0.23 0.02 0.02) = 0.000% Distance limit 3.12 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 = 5.41, residual support = 56.9: O HB2 SER 45 - HN SER 45 2.83 +/- 0.50 96.816% * 99.5277% (0.59 10.0 5.41 56.89) = 99.998% kept HA1 GLY 25 - HN SER 45 20.17 +/- 1.26 0.331% * 0.1420% (0.84 1.0 0.02 0.02) = 0.000% HA LYS+ 34 - HN SER 45 10.81 +/- 0.69 2.140% * 0.0208% (0.12 1.0 0.02 0.02) = 0.000% HA THR 106 - HN SER 45 27.96 +/- 7.45 0.301% * 0.1285% (0.76 1.0 0.02 0.02) = 0.000% HB THR 106 - HN SER 45 27.94 +/- 7.89 0.364% * 0.0525% (0.31 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN SER 45 64.64 +/-14.24 0.048% * 0.1285% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.01 A, kept. Peak 1003 (0.98, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.795, support = 7.51, residual support = 16.3: QG2 VAL 43 - HN SER 45 4.51 +/- 0.44 31.949% * 46.1721% (0.84 9.45 22.70) = 58.772% kept QG2 THR 41 - HN SER 45 5.55 +/- 1.27 24.098% * 19.5047% (0.86 3.90 1.62) = 18.727% kept QG2 THR 10 - HN SER 45 7.42 +/- 1.68 12.795% * 25.1128% (0.90 4.82 3.27) = 12.802% kept QG1 VAL 43 - HN SER 45 4.73 +/- 0.24 26.481% * 9.1894% (0.25 6.25 22.70) = 9.695% kept QG1 VAL 38 - HN SER 45 10.54 +/- 1.46 4.677% * 0.0209% (0.18 0.02 0.02) = 0.004% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 1004 (3.71, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.516, support = 7.78, residual support = 22.7: HA VAL 43 - HN SER 45 3.26 +/- 0.38 99.091% * 99.8299% (0.52 7.78 22.70) = 99.998% kept HA2 GLY 59 - HN SER 45 16.71 +/- 1.02 0.909% * 0.1701% (0.34 0.02 0.02) = 0.002% Distance limit 4.43 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 = 10.3, residual support = 51.7: T HN ASP- 44 - HN SER 45 2.70 +/- 0.29 98.167% * 99.8444% (0.84 10.00 10.33 51.70) = 99.999% kept HN LYS+ 92 - HN SER 45 13.73 +/- 3.31 1.306% * 0.0656% (0.55 1.00 0.02 0.02) = 0.001% HN LYS+ 109 - HN SER 45 33.87 +/- 9.01 0.205% * 0.0445% (0.37 1.00 0.02 0.02) = 0.000% HN ALA 24 - HN SER 45 20.56 +/- 0.98 0.246% * 0.0241% (0.20 1.00 0.02 0.02) = 0.000% HN VAL 114 - HN SER 45 47.38 +/-11.30 0.076% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.464, support = 4.06, residual support = 11.2: QG2 THR 42 - HN SER 45 5.01 +/- 0.69 35.296% * 32.0031% (0.48 3.69 6.33) = 43.827% kept QG2 THR 10 - HN SER 45 7.42 +/- 1.68 15.865% * 54.2686% (0.62 4.82 3.27) = 33.406% kept QG2 THR 85 - HN SER 45 4.50 +/- 0.63 43.937% * 13.3286% (0.20 3.63 32.49) = 22.722% kept HG13 ILE 48 - HN SER 45 9.64 +/- 0.93 4.808% * 0.2393% (0.66 0.02 0.02) = 0.045% QG LYS+ 118 - HN SER 45 53.28 +/-12.60 0.093% * 0.1604% (0.44 0.02 0.02) = 0.001% Distance limit 4.52 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 = 7.04, residual support = 51.7: HB3 ASP- 44 - HN SER 45 3.71 +/- 0.52 88.136% * 96.9767% (0.28 7.05 51.70) = 99.917% kept QG MET 18 - HN SER 45 12.76 +/- 1.91 3.077% * 0.8898% (0.91 0.02 0.02) = 0.032% HB3 ASP- 93 - HN SER 45 14.62 +/- 4.93 4.963% * 0.5409% (0.55 0.02 0.02) = 0.031% HB3 HIS 80 - HN SER 45 13.74 +/- 0.62 1.986% * 0.4692% (0.48 0.02 0.02) = 0.011% HB3 TYR 5 - HN SER 45 18.68 +/- 1.32 0.853% * 0.6815% (0.70 0.02 0.02) = 0.007% HB3 ASP- 75 - HN SER 45 24.06 +/- 1.21 0.388% * 0.3042% (0.31 0.02 0.02) = 0.001% HB3 ASP- 6 - HN SER 45 21.18 +/- 1.63 0.597% * 0.1376% (0.14 0.02 0.02) = 0.001% Distance limit 4.67 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 = 0.907, support = 5.01, residual support = 73.0: HG3 MET 46 - HN SER 45 4.86 +/- 0.55 52.536% * 92.9274% (0.91 5.04 73.48) = 99.356% kept HB ILE 9 - HN SER 45 12.30 +/- 2.24 5.161% * 4.3253% (0.82 0.26 0.02) = 0.454% kept QB LYS+ 99 - HN SER 45 15.24 +/- 5.06 9.782% * 0.2537% (0.63 0.02 0.02) = 0.051% HB3 LYS+ 34 - HN SER 45 11.68 +/- 0.69 3.851% * 0.3620% (0.89 0.02 0.02) = 0.028% HG3 GLU- 60 - HN SER 45 12.45 +/- 1.92 3.909% * 0.3564% (0.88 0.02 0.02) = 0.028% HB VAL 97 - HN SER 45 16.56 +/- 5.55 5.380% * 0.1386% (0.34 0.02 0.02) = 0.015% QB MET 18 - HN SER 45 12.88 +/- 2.09 3.630% * 0.1943% (0.48 0.02 0.02) = 0.014% QG MET 102 - HN SER 45 18.95 +/- 5.79 2.237% * 0.2957% (0.73 0.02 0.02) = 0.013% HB ILE 79 - HN SER 45 13.87 +/- 1.15 2.331% * 0.2537% (0.63 0.02 0.02) = 0.012% QG MET 96 - HN SER 45 15.93 +/- 5.19 3.916% * 0.1140% (0.28 0.02 0.02) = 0.009% HB3 MET 26 - HN SER 45 15.36 +/- 1.08 1.713% * 0.1943% (0.48 0.02 0.02) = 0.007% HB2 GLU- 19 - HN SER 45 19.16 +/- 2.06 0.997% * 0.2389% (0.59 0.02 0.02) = 0.005% HG3 GLN 49 - HN SER 45 13.11 +/- 1.75 3.346% * 0.0647% (0.16 0.02 0.02) = 0.004% HG2 PRO 17 - HN SER 45 18.77 +/- 2.00 1.020% * 0.0570% (0.14 0.02 0.02) = 0.001% HB VAL 114 - HN SER 45 48.37 +/-11.25 0.190% * 0.2240% (0.55 0.02 0.02) = 0.001% Distance limit 4.71 A violated in 0 structures by 0.23 A, kept. Peak 1009 (5.10, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.696, support = 5.82, residual support = 73.3: HA MET 46 - HN SER 45 4.39 +/- 0.20 87.077% * 98.4479% (0.70 5.84 73.48) = 99.767% kept HA THR 11 - HN SER 45 9.54 +/- 1.59 12.923% * 1.5521% (0.41 0.16 0.02) = 0.233% kept Distance limit 5.03 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 = 6.77, residual support = 22.7: HN VAL 43 - HN SER 45 4.40 +/- 0.23 98.092% * 99.8877% (0.82 6.77 22.70) = 99.998% kept HN LEU 7 - HN SER 45 17.16 +/- 1.57 1.908% * 0.1123% (0.31 0.02 0.02) = 0.002% Distance limit 5.15 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 = 0.696, support = 4.04, residual support = 6.32: HB THR 42 - HN SER 45 4.35 +/- 0.74 84.358% * 96.5573% (0.70 4.04 6.33) = 99.924% kept HA ASP- 30 - HN SER 45 11.23 +/- 1.88 7.064% * 0.4041% (0.59 0.02 0.02) = 0.035% HA1 GLY 59 - HN SER 45 17.15 +/- 1.30 1.636% * 0.6124% (0.89 0.02 0.02) = 0.012% HA SER 103 - HN SER 45 22.09 +/- 5.83 2.351% * 0.3041% (0.44 0.02 0.02) = 0.009% HA GLN 56 - HN SER 45 21.32 +/- 1.10 0.859% * 0.6192% (0.90 0.02 0.02) = 0.007% HA ASP- 70 - HN SER 45 21.62 +/- 1.55 0.845% * 0.4536% (0.66 0.02 0.02) = 0.005% HA TYR 107 - HN SER 45 30.22 +/- 8.21 0.911% * 0.2801% (0.41 0.02 0.02) = 0.003% HA LYS+ 58 - HN SER 45 20.03 +/- 0.69 0.998% * 0.1558% (0.23 0.02 0.02) = 0.002% HA ARG+ 110 - HN SER 45 37.82 +/- 8.98 0.661% * 0.2345% (0.34 0.02 0.02) = 0.002% HA SER 113 - HN SER 45 45.74 +/-10.68 0.318% * 0.3789% (0.55 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 0 structures by 0.25 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 13.19 +/- 0.43 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 5.21 A violated in 20 structures by 7.98 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 2.48 +/- 0.11 98.881% * 97.8681% (0.36 10.0 1.00 1.00) = 99.997% kept HA ALA 65 - HN THR 111 42.87 +/-11.72 0.167% * 0.3639% (0.68 1.0 0.02 0.02) = 0.001% HA LYS+ 58 - HN THR 111 45.51 +/-14.15 0.187% * 0.2696% (0.50 1.0 0.02 0.02) = 0.001% HB2 SER 67 - HN THR 111 45.24 +/-13.66 0.082% * 0.4595% (0.86 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN THR 111 45.73 +/-14.28 0.088% * 0.4270% (0.80 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN THR 111 41.60 +/-11.66 0.231% * 0.0942% (0.18 1.0 0.02 0.02) = 0.000% HA ASN 29 - HN THR 111 41.39 +/-10.92 0.110% * 0.1787% (0.33 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN THR 111 43.74 +/-13.07 0.115% * 0.1470% (0.27 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HN THR 111 45.88 +/-14.64 0.073% * 0.1187% (0.22 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN THR 111 46.04 +/-14.40 0.066% * 0.0735% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.25, support = 4.9, residual support = 51.8: QD LYS+ 66 - HN SER 67 4.04 +/- 0.51 45.190% * 18.8335% (0.09 6.64 80.43) = 40.878% kept QD LYS+ 69 - HN SER 67 6.26 +/- 1.00 15.672% * 53.7735% (0.43 3.83 33.02) = 40.477% kept HB3 LYS+ 69 - HN SER 67 6.29 +/- 0.72 15.576% * 22.5768% (0.19 3.72 33.02) = 16.891% kept QD LYS+ 58 - HN SER 67 10.27 +/- 2.94 9.892% * 3.4807% (0.38 0.28 0.02) = 1.654% kept HB3 LYS+ 58 - HN SER 67 12.07 +/- 3.30 3.792% * 0.1646% (0.25 0.02 0.02) = 0.030% HG3 LYS+ 34 - HN SER 67 14.15 +/- 1.57 1.331% * 0.2989% (0.46 0.02 0.02) = 0.019% HG LEU 61 - HN SER 67 11.48 +/- 2.64 3.745% * 0.0900% (0.14 0.02 0.02) = 0.016% HG2 ARG+ 47 - HN SER 67 16.10 +/- 2.58 1.201% * 0.2351% (0.36 0.02 0.02) = 0.014% HB2 LEU 57 - HN SER 67 16.67 +/- 2.66 0.899% * 0.1833% (0.28 0.02 0.02) = 0.008% QB ARG+ 115 - HN SER 67 49.71 +/-14.24 0.698% * 0.2095% (0.32 0.02 0.02) = 0.007% HB3 GLN 49 - HN SER 67 15.28 +/- 2.23 1.352% * 0.0641% (0.10 0.02 0.02) = 0.004% HD3 LYS+ 20 - HN SER 67 17.95 +/- 2.14 0.653% * 0.0900% (0.14 0.02 0.02) = 0.003% Distance limit 4.48 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 = 0.477, support = 7.07, residual support = 77.4: HB3 LYS+ 66 - HN SER 67 2.74 +/- 0.91 61.029% * 88.4762% (0.50 7.34 80.43) = 93.549% kept QD1 LEU 71 - HN SER 67 3.69 +/- 0.71 34.624% * 10.7296% (0.14 3.19 33.17) = 6.436% kept HB2 LEU 61 - HN SER 67 11.40 +/- 2.03 1.589% * 0.2287% (0.47 0.02 0.02) = 0.006% QB GLU- 3 - HN SER 67 9.97 +/- 0.87 1.625% * 0.2097% (0.43 0.02 0.02) = 0.006% HD2 LYS+ 20 - HN SER 67 17.93 +/- 1.96 0.358% * 0.2417% (0.50 0.02 0.02) = 0.002% QB ARG+ 78 - HN SER 67 15.89 +/- 1.67 0.602% * 0.0538% (0.11 0.02 0.02) = 0.001% QB LYS+ 109 - HN SER 67 35.75 +/-11.71 0.172% * 0.0603% (0.13 0.02 0.02) = 0.000% Distance limit 3.96 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 = 3.05, residual support = 50.9: HB3 ASP- 70 - HN SER 67 3.12 +/- 0.67 90.176% * 97.6634% (0.50 3.05 50.90) = 99.965% kept HE3 LYS+ 32 - HN SER 67 13.99 +/- 1.71 2.300% * 0.6463% (0.50 0.02 0.02) = 0.017% QB ASN 29 - HN SER 67 9.52 +/- 1.01 4.825% * 0.1797% (0.14 0.02 0.02) = 0.010% QB MET 102 - HN SER 67 24.39 +/- 5.88 0.438% * 0.6449% (0.50 0.02 0.02) = 0.003% QE LYS+ 99 - HN SER 67 23.09 +/- 5.59 0.991% * 0.1612% (0.13 0.02 0.02) = 0.002% QB ASP- 105 - HN SER 67 28.80 +/- 7.56 0.378% * 0.3401% (0.26 0.02 0.02) = 0.001% HB3 ASP- 6 - HN SER 67 17.66 +/- 0.90 0.785% * 0.1439% (0.11 0.02 0.02) = 0.001% QB ASP- 112 - HN SER 67 42.90 +/-12.42 0.107% * 0.2205% (0.17 0.02 0.02) = 0.000% Distance limit 4.50 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 = 0.476, support = 6.2, residual support = 48.9: O HB3 SER 67 - HN SER 67 2.62 +/- 0.43 79.616% * 73.7586% (0.47 10.0 6.18 49.29) = 94.710% kept HA LEU 68 - HN SER 67 5.42 +/- 0.35 12.695% * 25.8176% (0.50 1.0 6.68 41.87) = 5.286% kept QB SER 95 - HN SER 67 19.53 +/- 7.06 1.660% * 0.0504% (0.32 1.0 0.02 0.02) = 0.001% HA1 GLY 108 - HN SER 67 38.40 +/-11.70 0.795% * 0.0699% (0.45 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HN SER 67 7.93 +/- 1.10 4.057% * 0.0120% (0.08 1.0 0.02 0.02) = 0.001% HA LYS+ 33 - HN SER 67 15.46 +/- 1.20 0.494% * 0.0566% (0.36 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN SER 67 21.09 +/- 2.15 0.215% * 0.0773% (0.50 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN SER 67 21.44 +/- 1.38 0.174% * 0.0504% (0.32 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN SER 67 23.02 +/- 1.82 0.146% * 0.0566% (0.36 1.0 0.02 0.02) = 0.000% HB THR 41 - HN SER 67 22.57 +/- 2.33 0.149% * 0.0504% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.442, support = 6.34, residual support = 70.3: O HA LYS+ 66 - HN SER 67 2.88 +/- 0.41 51.389% * 50.3361% (0.50 10.0 6.64 80.43) = 73.094% kept O HB2 SER 67 - HN SER 67 3.51 +/- 0.34 29.296% * 26.7194% (0.26 10.0 5.66 49.29) = 22.119% kept HA ALA 65 - HN SER 67 6.03 +/- 1.17 11.127% * 9.7046% (0.40 1.0 4.77 1.97) = 3.051% kept HA LYS+ 69 - HN SER 67 6.64 +/- 0.39 4.679% * 13.1096% (0.48 1.0 5.35 33.02) = 1.733% kept HA ASN 29 - HN SER 67 10.89 +/- 0.89 1.051% * 0.0508% (0.50 1.0 0.02 0.02) = 0.002% HA SER 95 - HN SER 67 22.23 +/- 7.57 0.810% * 0.0209% (0.21 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN SER 67 13.96 +/- 0.79 0.508% * 0.0308% (0.30 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN SER 67 11.28 +/- 0.46 0.942% * 0.0089% (0.09 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN SER 67 19.36 +/- 2.60 0.197% * 0.0191% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.15 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 = 10.3, residual support = 50.9: T HN ASP- 70 - HN SER 67 3.31 +/- 0.46 96.895% * 99.7802% (0.49 10.00 10.33 50.90) = 99.999% kept HN ASP- 52 - HN SER 67 15.33 +/- 2.71 1.495% * 0.0456% (0.22 1.00 0.02 0.02) = 0.001% HN ASP- 55 - HN SER 67 18.53 +/- 3.02 0.854% * 0.0382% (0.19 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN SER 67 24.72 +/- 2.25 0.349% * 0.0850% (0.42 1.00 0.02 0.02) = 0.000% HN SER 103 - HN SER 67 28.88 +/- 6.11 0.255% * 0.0283% (0.14 1.00 0.02 0.02) = 0.000% HN THR 111 - HN SER 67 44.45 +/-13.09 0.152% * 0.0227% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 4.51 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 = 5.63, residual support = 49.0: O HA SER 67 - HN SER 67 2.84 +/- 0.06 81.544% * 95.8150% (0.30 10.0 5.66 49.29) = 99.354% kept HA SER 27 - HN SER 67 5.43 +/- 0.59 13.201% * 3.8245% (0.34 1.0 0.70 0.02) = 0.642% kept HA LEU 61 - HN SER 67 10.89 +/- 1.37 1.735% * 0.0958% (0.30 1.0 0.02 0.02) = 0.002% HA ASP- 63 - HN SER 67 9.36 +/- 0.93 2.492% * 0.0244% (0.08 1.0 0.02 0.02) = 0.001% HA ARG+ 47 - HN SER 67 14.70 +/- 1.85 0.725% * 0.0593% (0.19 1.0 0.02 0.02) = 0.001% HA MET 18 - HN SER 67 22.14 +/- 1.53 0.184% * 0.1458% (0.46 1.0 0.02 0.02) = 0.000% HA ASN 88 - HN SER 67 25.51 +/- 1.89 0.120% * 0.0352% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.18 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 = 7.75, residual support = 80.4: HN LYS+ 66 - HN SER 67 4.07 +/- 0.42 99.332% * 99.9601% (0.50 7.75 80.43) = 100.000% kept QE PHE 16 - HN SER 67 22.69 +/- 2.19 0.668% * 0.0399% (0.08 0.02 0.02) = 0.000% Distance limit 4.99 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 = 0.467, support = 6.05, residual support = 66.1: HG3 LYS+ 66 - HN SER 67 2.79 +/- 1.36 62.196% * 63.9077% (0.46 6.62 80.43) = 81.712% kept QB ALA 65 - HN SER 67 5.65 +/- 0.61 25.073% * 35.4016% (0.48 3.51 1.97) = 18.247% kept HG2 LYS+ 58 - HN SER 67 12.00 +/- 3.25 5.113% * 0.1674% (0.40 0.02 0.02) = 0.018% HB3 LYS+ 58 - HN SER 67 12.07 +/- 3.30 4.156% * 0.1982% (0.48 0.02 0.02) = 0.017% HB2 ARG+ 74 - HN SER 67 13.19 +/- 0.75 1.146% * 0.1100% (0.26 0.02 0.02) = 0.003% QB ALA 13 - HN SER 67 19.92 +/- 2.55 0.747% * 0.1436% (0.34 0.02 0.02) = 0.002% QG2 THR 10 - HN SER 67 15.34 +/- 2.08 1.131% * 0.0347% (0.08 0.02 0.02) = 0.001% QG LYS+ 119 - HN SER 67 60.83 +/-15.21 0.438% * 0.0366% (0.09 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.02 A, kept. Peak 1027 (2.92, 8.69, 114.78 ppm): 12 chemical-shift based assignments, quality = 0.45, support = 7.81, residual support = 49.7: HB2 ASP- 70 - HN SER 67 2.55 +/- 0.68 78.715% * 80.1317% (0.45 7.96 50.90) = 97.619% kept HB2 ASP- 63 - HN SER 67 7.20 +/- 1.46 8.138% * 18.7195% (0.45 1.86 0.02) = 2.358% kept HB2 ASP- 30 - HN SER 67 9.37 +/- 0.89 2.883% * 0.2014% (0.45 0.02 0.02) = 0.009% HE3 LYS+ 58 - HN SER 67 12.16 +/- 4.04 2.571% * 0.1271% (0.28 0.02 0.02) = 0.005% HD3 ARG+ 74 - HN SER 67 12.60 +/- 2.03 1.313% * 0.1453% (0.32 0.02 0.02) = 0.003% HG2 MET 26 - HN SER 67 9.56 +/- 1.17 3.144% * 0.0393% (0.09 0.02 6.30) = 0.002% HE2 LYS+ 33 - HN SER 67 14.52 +/- 1.23 0.870% * 0.1271% (0.28 0.02 0.02) = 0.002% HE3 LYS+ 33 - HN SER 67 14.00 +/- 1.19 0.997% * 0.0693% (0.15 0.02 0.02) = 0.001% HB2 PHE 51 - HN SER 67 16.46 +/- 2.13 0.778% * 0.0766% (0.17 0.02 0.02) = 0.001% HB3 PHE 16 - HN SER 67 26.53 +/- 1.98 0.146% * 0.2167% (0.48 0.02 0.02) = 0.000% HB2 ASP- 54 - HN SER 67 20.27 +/- 4.26 0.353% * 0.0766% (0.17 0.02 0.02) = 0.000% HB3 TYR 107 - HN SER 67 36.33 +/-10.43 0.091% * 0.0693% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 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 13.36 +/- 0.83 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 4.62 A violated in 20 structures by 8.74 A, eliminated. Peak unassigned. Peak 1029 (1.92, 8.69, 114.78 ppm): 6 chemical-shift based assignments, quality = 0.352, support = 6.91, residual support = 74.7: HB2 LYS+ 66 - HN SER 67 3.74 +/- 0.42 72.317% * 69.6979% (0.36 7.28 80.43) = 87.863% kept HB2 LEU 71 - HN SER 67 5.80 +/- 0.74 23.596% * 29.4748% (0.26 4.25 33.17) = 12.124% kept HB3 GLN 56 - HN SER 67 18.46 +/- 3.11 0.942% * 0.2585% (0.49 0.02 0.02) = 0.004% HB3 LYS+ 33 - HN SER 67 13.63 +/- 1.16 1.858% * 0.1284% (0.24 0.02 0.02) = 0.004% QB GLU- 94 - HN SER 67 19.68 +/- 5.05 0.820% * 0.2203% (0.42 0.02 0.02) = 0.003% HB3 GLU- 19 - HN SER 67 21.51 +/- 1.83 0.467% * 0.2203% (0.42 0.02 0.02) = 0.002% Distance limit 4.31 A violated in 0 structures by 0.02 A, kept. Peak 1030 (8.44, 8.69, 114.78 ppm): 5 chemical-shift based assignments, quality = 0.435, support = 10.0, residual support = 33.0: T HN LYS+ 69 - HN SER 67 4.51 +/- 0.40 95.307% * 99.7805% (0.43 10.00 10.04 33.02) = 99.998% kept HN SER 95 - HN SER 67 22.32 +/- 6.63 2.554% * 0.0320% (0.14 1.00 0.02 0.02) = 0.001% HN ASP- 15 - HN SER 67 25.69 +/- 2.50 0.617% * 0.1088% (0.47 1.00 0.02 0.02) = 0.001% HN ALA 13 - HN SER 67 22.50 +/- 2.34 0.941% * 0.0355% (0.15 1.00 0.02 0.02) = 0.000% HN GLU- 89 - HN SER 67 25.49 +/- 1.98 0.581% * 0.0432% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 5.05 A violated in 0 structures by 0.03 A, kept. Peak 1031 (7.34, 7.96, 114.55 ppm): 5 chemical-shift based assignments, quality = 0.499, support = 4.98, residual support = 158.6: O HD22 ASN 12 - HD21 ASN 12 1.73 +/- 0.00 93.462% * 93.4980% (0.50 10.0 4.98 159.05) = 99.702% kept HN THR 14 - HD21 ASN 12 5.81 +/- 0.96 4.158% * 6.2230% (0.12 1.0 5.62 15.74) = 0.295% kept HN THR 41 - HD21 ASN 12 10.83 +/- 2.82 0.972% * 0.0813% (0.43 1.0 0.02 0.02) = 0.001% HN VAL 38 - HD21 ASN 12 12.30 +/- 3.06 0.717% * 0.1080% (0.58 1.0 0.02 0.02) = 0.001% QE PHE 16 - HD21 ASN 12 11.00 +/- 2.14 0.689% * 0.0896% (0.48 1.0 0.02 0.02) = 0.001% Distance limit 2.80 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 = 5.21, residual support = 158.9: O HB2 ASN 12 - HD21 ASN 12 3.18 +/- 0.59 77.627% * 99.4248% (0.31 10.0 5.21 159.05) = 99.914% kept HD2 ARG+ 47 - HD21 ASN 12 7.14 +/- 1.40 13.561% * 0.4463% (0.18 1.0 0.15 0.02) = 0.078% HB2 PHE 91 - HD21 ASN 12 9.33 +/- 2.81 8.096% * 0.0645% (0.20 1.0 0.02 0.02) = 0.007% HA VAL 73 - HD21 ASN 12 17.32 +/- 1.81 0.715% * 0.0645% (0.20 1.0 0.02 0.02) = 0.001% Distance limit 4.09 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 = 5.22, residual support = 159.0: O HB3 ASN 12 - HD21 ASN 12 2.78 +/- 0.51 100.000% *100.0000% (0.54 10.0 5.22 159.05) = 100.000% kept Distance limit 4.06 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 = 0.139, support = 5.65, residual support = 31.6: QG2 THR 10 - HD21 ASN 12 4.76 +/- 0.72 64.312% * 96.5703% (0.14 5.69 31.88) = 99.177% kept QD1 ILE 48 - HD21 ASN 12 7.47 +/- 1.83 27.789% * 1.4838% (0.59 0.02 0.02) = 0.658% kept QD1 LEU 31 - HD21 ASN 12 11.44 +/- 1.92 6.511% * 1.4838% (0.59 0.02 0.02) = 0.154% kept QG1 VAL 4 - HD21 ASN 12 17.63 +/- 1.89 1.388% * 0.4621% (0.18 0.02 0.02) = 0.010% Distance limit 4.85 A violated in 0 structures by 0.16 A, kept. Peak 1038 (7.95, 7.34, 114.66 ppm): 2 chemical-shift based assignments, quality = 0.252, support = 4.98, residual support = 159.0: O T HD21 ASN 12 - HD22 ASN 12 1.73 +/- 0.00 99.994% * 99.8021% (0.25 10.0 10.00 4.98 159.05) = 100.000% kept HN TRP 117 - HD22 ASN 12 55.73 +/-11.53 0.006% * 0.1979% (0.50 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.76 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 = 4.19, residual support = 159.0: O HB2 ASN 12 - HD22 ASN 12 3.87 +/- 0.28 67.820% * 99.7839% (0.46 10.0 4.19 159.05) = 99.964% kept HB2 PHE 91 - HD22 ASN 12 8.90 +/- 2.87 14.938% * 0.0808% (0.38 1.0 0.02 0.02) = 0.018% HD2 ARG+ 47 - HD22 ASN 12 7.44 +/- 1.48 15.731% * 0.0764% (0.36 1.0 0.02 0.02) = 0.018% HE2 LYS+ 34 - HD22 ASN 12 17.14 +/- 2.71 1.157% * 0.0418% (0.19 1.0 0.02 0.02) = 0.001% HB2 TYR 107 - HD22 ASN 12 29.78 +/- 7.70 0.354% * 0.0172% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.34 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 = 0.287, support = 6.53, residual support = 60.0: QG1 VAL 82 - HD22 ASN 12 3.88 +/- 1.08 49.966% * 71.8019% (0.31 6.81 65.58) = 84.200% kept QG2 THR 10 - HD22 ASN 12 5.38 +/- 1.04 24.935% * 25.5360% (0.14 5.28 31.88) = 14.944% kept QD1 ILE 48 - HD22 ASN 12 8.03 +/- 1.92 15.678% * 2.2819% (0.09 0.75 0.02) = 0.840% kept QD1 LEU 31 - HD22 ASN 12 12.03 +/- 2.13 2.928% * 0.0966% (0.14 0.02 0.02) = 0.007% QD1 ILE 79 - HD22 ASN 12 11.64 +/- 1.63 2.493% * 0.0688% (0.10 0.02 0.02) = 0.004% QD1 LEU 57 - HD22 ASN 12 11.43 +/- 1.47 2.479% * 0.0688% (0.10 0.02 0.02) = 0.004% QG2 VAL 73 - HD22 ASN 12 15.08 +/- 1.82 1.091% * 0.0774% (0.12 0.02 0.02) = 0.002% QG2 VAL 4 - HD22 ASN 12 20.58 +/- 2.19 0.429% * 0.0688% (0.10 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.03 A, kept. Peak 1041 (2.82, 7.34, 114.66 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 4.19, residual support = 159.0: O HB3 ASN 12 - HD22 ASN 12 3.61 +/- 0.34 100.000% *100.0000% (0.50 10.0 4.19 159.05) = 100.000% kept Distance limit 4.29 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 = 0.464, support = 3.94, residual support = 34.7: HB3 ASP- 83 - HD22 ASN 12 3.35 +/- 0.92 90.633% * 97.8844% (0.46 3.94 34.77) = 99.843% kept HB3 ASP- 90 - HD22 ASN 12 9.07 +/- 2.24 7.472% * 1.7800% (0.08 0.42 0.02) = 0.150% kept HG3 MET 26 - HD22 ASN 12 19.24 +/- 2.78 1.895% * 0.3357% (0.31 0.02 0.02) = 0.007% Distance limit 5.44 A violated in 0 structures by 0.05 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 12.03 +/- 1.39 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.53 A, eliminated. Peak unassigned. Peak 1045 (4.27, 7.34, 114.66 ppm): 8 chemical-shift based assignments, quality = 0.438, support = 0.02, residual support = 0.02: HA LEU 35 - HD22 ASN 12 12.73 +/- 3.57 27.979% * 22.2553% (0.52 0.02 0.02) = 41.523% kept HB THR 62 - HD22 ASN 12 13.99 +/- 3.01 24.142% * 21.4779% (0.50 0.02 0.02) = 34.578% kept HA GLU- 94 - HD22 ASN 12 14.80 +/- 2.86 21.275% * 5.5494% (0.13 0.02 0.02) = 7.873% kept HA LEU 71 - HD22 ASN 12 19.58 +/- 2.39 7.874% * 13.4985% (0.31 0.02 0.02) = 7.088% kept HB2 SER 27 - HD22 ASN 12 19.28 +/- 2.19 8.199% * 5.5494% (0.13 0.02 0.02) = 3.034% kept HA MET 26 - HD22 ASN 12 21.05 +/- 2.50 6.093% * 5.5494% (0.13 0.02 0.02) = 2.255% kept HA LYS+ 109 - HD22 ASN 12 35.19 +/- 8.72 2.943% * 10.8328% (0.25 0.02 0.02) = 2.126% kept HA THR 111 - HD22 ASN 12 40.88 +/- 8.67 1.494% * 15.2873% (0.36 0.02 0.02) = 1.523% kept Distance limit 5.50 A violated in 18 structures by 4.80 A, eliminated. Peak unassigned. Peak 1047 (0.85, 7.34, 114.66 ppm): 13 chemical-shift based assignments, quality = 0.376, support = 4.09, residual support = 19.9: QG2 THR 10 - HD22 ASN 12 5.38 +/- 1.04 26.460% * 44.4839% (0.39 5.28 31.88) = 60.542% kept QG2 VAL 84 - HD22 ASN 12 5.78 +/- 0.91 21.811% * 15.6540% (0.27 2.63 1.68) = 17.562% kept QG1 VAL 84 - HD22 ASN 12 6.64 +/- 1.13 15.853% * 21.3592% (0.43 2.26 1.68) = 17.417% kept QG2 ILE 9 - HD22 ASN 12 9.29 +/- 1.53 5.298% * 8.0007% (0.42 0.88 0.29) = 2.180% kept QD1 ILE 9 - HD22 ASN 12 10.22 +/- 2.38 4.613% * 8.3434% (0.46 0.82 0.29) = 1.980% kept QD2 LEU 37 - HD22 ASN 12 12.79 +/- 2.48 2.078% * 1.2228% (0.51 0.11 0.02) = 0.131% kept QG2 VAL 39 - HD22 ASN 12 8.40 +/- 3.60 13.079% * 0.1731% (0.40 0.02 0.02) = 0.116% kept QG2 ILE 79 - HD22 ASN 12 9.69 +/- 1.51 6.316% * 0.1102% (0.25 0.02 0.02) = 0.036% QD1 LEU 68 - HD22 ASN 12 15.49 +/- 2.25 1.157% * 0.2264% (0.52 0.02 0.02) = 0.013% QD1 LEU 50 - HD22 ASN 12 14.99 +/- 1.60 1.131% * 0.1813% (0.42 0.02 0.02) = 0.011% QD1 LEU 7 - HD22 ASN 12 14.02 +/- 1.61 1.545% * 0.1282% (0.29 0.02 0.02) = 0.010% HG LEU 71 - HD22 ASN 12 18.98 +/- 2.37 0.571% * 0.0772% (0.18 0.02 0.02) = 0.002% QG1 VAL 114 - HD22 ASN 12 40.27 +/- 8.62 0.089% * 0.0397% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1049 (3.91, 7.34, 114.66 ppm): 6 chemical-shift based assignments, quality = 0.314, support = 0.741, residual support = 2.21: QA GLY 86 - HD22 ASN 12 5.23 +/- 2.03 64.812% * 86.6043% (0.31 0.75 2.24) = 98.836% kept HA LYS+ 33 - HD22 ASN 12 13.20 +/- 3.58 18.175% * 1.2988% (0.18 0.02 0.02) = 0.416% kept HA VAL 38 - HD22 ASN 12 14.20 +/- 2.96 8.803% * 1.5654% (0.21 0.02 0.02) = 0.243% kept HD3 PRO 23 - HD22 ASN 12 18.93 +/- 2.73 3.827% * 3.4148% (0.46 0.02 0.02) = 0.230% kept HB3 SER 27 - HD22 ASN 12 18.62 +/- 2.37 2.831% * 3.6019% (0.49 0.02 0.02) = 0.180% kept HA2 GLY 76 - HD22 ASN 12 21.44 +/- 1.79 1.552% * 3.5149% (0.48 0.02 0.02) = 0.096% Distance limit 5.50 A violated in 0 structures by 0.27 A, kept. Peak 1050 (4.58, 8.10, 114.21 ppm): 3 chemical-shift based assignments, quality = 0.742, support = 2.89, residual support = 12.1: O HA ASP- 105 - HN THR 106 2.55 +/- 0.41 99.691% * 99.8747% (0.74 10.0 2.89 12.12) = 100.000% kept HA ASP- 112 - HN THR 106 20.75 +/- 1.87 0.254% * 0.0999% (0.74 1.0 0.02 0.02) = 0.000% HA TRP 117 - HN THR 106 36.18 +/- 4.86 0.055% * 0.0254% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.67 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 30.45 +/- 9.73 100.000% *100.0000% (0.10 0.02 0.02) = 100.000% kept Distance limit 4.03 A violated in 20 structures by 26.42 A, eliminated. Peak unassigned. Peak 1053 (4.08, 8.10, 114.21 ppm): 6 chemical-shift based assignments, quality = 0.441, support = 3.04, residual support = 18.4: O HB THR 106 - HN THR 106 2.56 +/- 0.52 59.255% * 48.1666% (0.43 10.0 2.88 18.43) = 57.835% kept O HA THR 106 - HN THR 106 2.91 +/- 0.07 40.324% * 51.6017% (0.46 10.0 3.27 18.43) = 42.164% kept HB2 SER 45 - HN THR 106 27.00 +/- 8.27 0.138% * 0.0738% (0.66 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN THR 106 33.64 +/-10.08 0.098% * 0.0851% (0.76 1.0 0.02 0.02) = 0.000% HA1 GLY 40 - HN THR 106 28.14 +/- 9.28 0.161% * 0.0212% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 106 45.32 +/- 5.70 0.024% * 0.0516% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 3.58 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 = 18.4: QG2 THR 106 - HN THR 106 3.47 +/- 0.39 93.599% * 97.6353% (0.73 3.03 18.43) = 99.956% kept QG2 THR 10 - HN THR 106 24.07 +/- 7.95 3.085% * 0.6677% (0.76 0.02 0.02) = 0.023% QG2 THR 62 - HN THR 106 25.33 +/- 7.76 1.255% * 0.6545% (0.74 0.02 0.02) = 0.009% QG1 VAL 38 - HN THR 106 24.23 +/- 8.00 1.331% * 0.5577% (0.63 0.02 0.02) = 0.008% QG1 VAL 43 - HN THR 106 22.68 +/- 6.10 0.729% * 0.4848% (0.55 0.02 0.02) = 0.004% Distance limit 4.05 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 = 0.741, support = 2.89, residual support = 12.1: QB ASP- 105 - HN THR 106 3.13 +/- 0.86 92.192% * 98.0828% (0.74 2.89 12.12) = 99.973% kept QB MET 102 - HN THR 106 10.35 +/- 1.14 4.424% * 0.2602% (0.28 0.02 0.02) = 0.013% QB ASP- 112 - HN THR 106 18.55 +/- 1.84 0.831% * 0.6871% (0.75 0.02 0.02) = 0.006% HE3 LYS+ 32 - HN THR 106 27.71 +/- 8.81 1.461% * 0.2850% (0.31 0.02 0.02) = 0.005% HB3 ASP- 70 - HN THR 106 33.67 +/-10.19 0.758% * 0.2365% (0.26 0.02 0.02) = 0.002% HB2 ASP- 75 - HN THR 106 35.99 +/-12.86 0.335% * 0.4485% (0.49 0.02 0.02) = 0.002% Distance limit 4.17 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 = 0.728, support = 3.17, residual support = 12.1: T HN ASP- 105 - HN THR 106 3.72 +/- 0.18 78.238% * 96.3502% (0.73 10.00 3.18 12.12) = 99.701% kept HN ASP- 104 - HN THR 106 6.95 +/- 0.60 12.807% * 1.6537% (0.17 1.00 1.49 0.02) = 0.280% kept T HN GLN 56 - HN THR 106 35.54 +/-12.34 1.332% * 0.4860% (0.37 10.00 0.02 0.02) = 0.009% T HN GLU- 3 - HN THR 106 35.93 +/-11.46 0.290% * 0.9962% (0.75 10.00 0.02 0.02) = 0.004% HN GLU- 101 - HN THR 106 15.16 +/- 2.61 2.102% * 0.0944% (0.72 1.00 0.02 0.02) = 0.003% HN ASN 88 - HN THR 106 27.01 +/- 9.37 0.858% * 0.0964% (0.73 1.00 0.02 0.02) = 0.001% HN LEU 28 - HN THR 106 30.22 +/- 8.62 1.870% * 0.0341% (0.26 1.00 0.02 0.02) = 0.001% HN ASP- 112 - HN THR 106 19.53 +/- 1.89 0.646% * 0.0944% (0.72 1.00 0.02 0.02) = 0.001% HN ASP- 83 - HN THR 106 27.56 +/- 8.42 0.540% * 0.0944% (0.72 1.00 0.02 0.02) = 0.001% HN THR 11 - HN THR 106 29.07 +/- 9.07 0.536% * 0.0725% (0.55 1.00 0.02 0.02) = 0.001% HN VAL 39 - HN THR 106 28.22 +/- 9.07 0.781% * 0.0278% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 4.50 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 = 0.971, support = 4.35, residual support = 232.8: O HG3 GLN 56 - HE22 GLN 56 3.78 +/- 0.28 49.675% * 96.2799% (1.00 10.0 4.34 232.83) = 96.578% kept HB2 GLN 56 - HE22 GLN 56 3.86 +/- 0.51 48.158% * 3.5160% (0.15 1.0 4.73 232.83) = 3.419% kept HB2 LEU 28 - HE22 GLN 56 19.19 +/- 3.62 1.060% * 0.0944% (0.98 1.0 0.02 0.02) = 0.002% HB VAL 43 - HE22 GLN 56 23.39 +/- 2.85 0.228% * 0.0545% (0.57 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HE22 GLN 56 20.77 +/- 3.01 0.491% * 0.0169% (0.18 1.0 0.02 0.02) = 0.000% HB2 LYS+ 34 - HE22 GLN 56 25.13 +/- 3.13 0.212% * 0.0214% (0.22 1.0 0.02 0.02) = 0.000% HB VAL 38 - HE22 GLN 56 25.31 +/- 2.51 0.175% * 0.0169% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.39 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 = 3.71, residual support = 232.8: O T HE21 GLN 56 - HE22 GLN 56 1.73 +/- 0.00 99.652% * 99.8478% (0.92 10.0 10.00 3.71 232.83) = 100.000% kept HN ASP- 75 - HE22 GLN 56 16.44 +/- 2.57 0.170% * 0.0866% (0.80 1.0 1.00 0.02 0.02) = 0.000% HN TYR 77 - HE22 GLN 56 15.20 +/- 1.87 0.178% * 0.0656% (0.61 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.46 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 = 0.849, support = 5.88, residual support = 232.8: O HG3 GLN 56 - HE21 GLN 56 2.82 +/- 0.57 50.080% * 95.3934% (0.88 10.0 5.88 232.83) = 95.649% kept HB2 GLN 56 - HE21 GLN 56 3.05 +/- 0.92 49.336% * 4.4045% (0.14 1.0 5.98 232.83) = 4.351% kept HB2 LEU 28 - HE21 GLN 56 18.49 +/- 2.99 0.222% * 0.0935% (0.86 1.0 0.02 0.02) = 0.000% HB VAL 43 - HE21 GLN 56 22.66 +/- 2.56 0.077% * 0.0540% (0.50 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HE21 GLN 56 19.86 +/- 2.47 0.142% * 0.0167% (0.15 1.0 0.02 0.02) = 0.000% HB2 LYS+ 34 - HE21 GLN 56 24.11 +/- 2.62 0.076% * 0.0212% (0.20 1.0 0.02 0.02) = 0.000% HB VAL 38 - HE21 GLN 56 24.36 +/- 2.27 0.066% * 0.0167% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.65 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 = 3.71, residual support = 232.8: O HE22 GLN 56 - HE21 GLN 56 1.73 +/- 0.00 98.761% * 99.9611% (0.85 10.0 3.71 232.83) = 100.000% kept QE TYR 77 - HE21 GLN 56 9.38 +/- 2.05 1.239% * 0.0389% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 2.42 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 = 6.02, residual support = 232.8: O HG2 GLN 56 - HE21 GLN 56 3.13 +/- 0.36 100.000% *100.0000% (0.87 10.0 6.02 232.83) = 100.000% kept Distance limit 4.36 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 = 0.735, support = 5.74, residual support = 232.5: HB3 GLN 56 - HE21 GLN 56 3.07 +/- 1.13 67.860% * 98.6550% (0.74 5.74 232.83) = 99.867% kept HB2 LEU 71 - HE21 GLN 56 14.31 +/- 4.65 15.428% * 0.3143% (0.67 0.02 0.02) = 0.072% QB GLU- 94 - HE21 GLN 56 20.62 +/- 6.96 13.408% * 0.2495% (0.53 0.02 0.02) = 0.050% HB2 LYS+ 66 - HE21 GLN 56 18.65 +/- 5.40 1.939% * 0.2002% (0.43 0.02 0.02) = 0.006% HB3 GLU- 19 - HE21 GLN 56 20.97 +/- 2.73 0.594% * 0.4032% (0.86 0.02 0.02) = 0.004% HB2 MET 46 - HE21 GLN 56 20.26 +/- 2.00 0.516% * 0.0635% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 33 - HE21 GLN 56 24.69 +/- 2.10 0.254% * 0.1144% (0.24 0.02 0.02) = 0.000% Distance limit 5.05 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 = 0.839, support = 6.2, residual support = 220.4: HA GLN 56 - HE21 GLN 56 4.40 +/- 0.55 48.252% * 81.3981% (0.86 6.47 232.83) = 94.632% kept HA LYS+ 58 - HE21 GLN 56 6.37 +/- 1.83 28.460% * 5.7636% (0.24 1.62 1.77) = 3.952% kept HA1 GLY 59 - HE21 GLN 56 10.38 +/- 2.02 4.753% * 11.8080% (0.85 0.95 0.12) = 1.352% kept HA SER 113 - HE21 GLN 56 52.55 +/-17.90 11.757% * 0.1453% (0.50 0.02 0.02) = 0.041% HA ASP- 70 - HE21 GLN 56 15.85 +/- 3.97 1.836% * 0.1961% (0.67 0.02 0.02) = 0.009% HA SER 103 - HE21 GLN 56 31.50 +/-10.65 1.916% * 0.1151% (0.40 0.02 0.02) = 0.005% HA ARG+ 110 - HE21 GLN 56 44.87 +/-16.31 1.878% * 0.1055% (0.36 0.02 0.02) = 0.005% HA TYR 107 - HE21 GLN 56 38.80 +/-13.87 0.623% * 0.1055% (0.36 0.02 0.02) = 0.002% HA ASP- 30 - HE21 GLN 56 24.31 +/- 2.44 0.287% * 0.1763% (0.61 0.02 0.02) = 0.001% HB THR 42 - HE21 GLN 56 25.76 +/- 2.56 0.238% * 0.1864% (0.64 0.02 0.02) = 0.001% Distance limit 5.13 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 = 0.849, support = 0.746, residual support = 6.13: HB2 ASP- 54 - HE21 GLN 56 4.67 +/- 0.55 81.121% * 87.7052% (0.85 0.75 6.17) = 99.496% kept HD3 ARG+ 74 - HE21 GLN 56 14.61 +/- 2.68 5.427% * 2.3388% (0.85 0.02 0.02) = 0.178% kept HB2 ASP- 70 - HE21 GLN 56 17.57 +/- 4.46 6.418% * 1.8521% (0.67 0.02 0.02) = 0.166% kept HB2 ASP- 63 - HE21 GLN 56 17.67 +/- 2.97 2.791% * 1.8521% (0.67 0.02 0.02) = 0.072% HB3 PHE 16 - HE21 GLN 56 20.23 +/- 2.93 1.513% * 1.5677% (0.57 0.02 0.02) = 0.033% HB2 ASP- 30 - HE21 GLN 56 23.22 +/- 2.94 0.985% * 1.8521% (0.67 0.02 0.02) = 0.026% HE3 LYS+ 33 - HE21 GLN 56 24.54 +/- 1.89 0.665% * 2.2925% (0.83 0.02 0.02) = 0.021% HB3 TYR 100 - HE21 GLN 56 29.04 +/- 7.34 1.081% * 0.5395% (0.20 0.02 0.02) = 0.008% Distance limit 5.34 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 = 0.735, support = 0.749, residual support = 6.15: HB3 ASP- 54 - HE21 GLN 56 4.90 +/- 0.76 92.761% * 93.7768% (0.74 0.75 6.17) = 99.821% kept HB3 ASP- 90 - HE21 GLN 56 20.88 +/- 4.40 2.739% * 2.8321% (0.83 0.02 0.02) = 0.089% QB ASP- 15 - HE21 GLN 56 17.75 +/- 3.26 3.142% * 1.8159% (0.53 0.02 0.02) = 0.065% HB3 ASP- 83 - HE21 GLN 56 22.54 +/- 2.33 1.358% * 1.5752% (0.46 0.02 0.02) = 0.025% Distance limit 5.28 A violated in 0 structures by 0.13 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 = 5.54, residual support = 28.5: HN ASP- 63 - HN THR 62 2.35 +/- 0.30 95.559% * 99.0206% (0.87 5.54 28.54) = 99.990% kept QE PHE 91 - HN THR 62 12.80 +/- 4.08 1.359% * 0.3161% (0.77 0.02 0.02) = 0.005% HN MET 46 - HN THR 62 10.15 +/- 1.67 1.731% * 0.1498% (0.36 0.02 0.02) = 0.003% HE1 HIS 80 - HN THR 62 12.24 +/- 2.11 1.120% * 0.1498% (0.36 0.02 0.02) = 0.002% QD PHE 16 - HN THR 62 18.67 +/- 1.64 0.231% * 0.3636% (0.88 0.02 0.02) = 0.001% Distance limit 3.45 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 = 0.459, support = 5.24, residual support = 44.2: QG2 THR 62 - HN THR 62 2.83 +/- 0.37 78.168% * 64.8860% (0.46 5.42 46.55) = 94.610% kept QD2 LEU 71 - HN THR 62 5.94 +/- 1.14 14.990% * 16.3451% (0.27 2.33 2.45) = 4.570% kept QG2 THR 10 - HN THR 62 9.91 +/- 1.72 2.325% * 17.6694% (0.88 0.78 0.02) = 0.766% kept HB3 LEU 50 - HN THR 62 9.29 +/- 1.64 3.003% * 0.9027% (0.27 0.13 0.02) = 0.051% QG2 THR 106 - HN THR 62 26.31 +/- 7.61 0.591% * 0.1266% (0.25 0.02 0.02) = 0.001% QG1 VAL 38 - HN THR 62 14.93 +/- 1.72 0.923% * 0.0702% (0.14 0.02 0.02) = 0.001% Distance limit 3.79 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 = 0.834, support = 6.84, residual support = 58.7: O HA LEU 61 - HN THR 62 3.06 +/- 0.58 70.639% * 97.0489% (0.84 10.0 6.88 59.13) = 99.243% kept HA ARG+ 47 - HN THR 62 6.26 +/- 1.61 19.177% * 2.7002% (0.67 1.0 0.69 0.02) = 0.750% kept HA SER 67 - HN THR 62 11.09 +/- 1.63 2.295% * 0.0970% (0.84 1.0 0.02 0.02) = 0.003% HA SER 27 - HN THR 62 9.44 +/- 1.61 6.485% * 0.0317% (0.27 1.0 0.02 0.02) = 0.003% HA PRO 17 - HN THR 62 17.77 +/- 1.91 0.559% * 0.0385% (0.33 1.0 0.02 0.02) = 0.000% HA MET 18 - HN THR 62 19.70 +/- 1.59 0.353% * 0.0581% (0.50 1.0 0.02 0.02) = 0.000% HA ASP- 15 - HN THR 62 18.91 +/- 2.52 0.492% * 0.0256% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.09 A, kept. Peak 1079 (0.81, 8.83, 113.53 ppm): 7 chemical-shift based assignments, quality = 0.763, support = 6.89, residual support = 48.4: QD2 LEU 61 - HN THR 62 3.86 +/- 0.92 35.098% * 72.1643% (0.88 7.79 59.13) = 73.798% kept QD2 LEU 28 - HN THR 62 3.49 +/- 1.12 43.049% * 20.2747% (0.43 4.49 18.81) = 25.430% kept HG LEU 71 - HN THR 62 8.20 +/- 1.29 4.514% * 2.8630% (0.36 0.75 2.45) = 0.377% kept QG2 THR 10 - HN THR 62 9.91 +/- 1.72 2.832% * 4.5238% (0.55 0.78 0.02) = 0.373% kept QG2 VAL 84 - HN THR 62 7.01 +/- 1.39 8.981% * 0.0463% (0.22 0.02 0.02) = 0.012% QG2 ILE 79 - HN THR 62 8.84 +/- 1.44 3.881% * 0.0516% (0.25 0.02 0.02) = 0.006% QD2 LEU 7 - HN THR 62 12.39 +/- 2.12 1.645% * 0.0763% (0.36 0.02 0.02) = 0.004% Distance limit 4.21 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 = 0.85, support = 6.88, residual support = 58.9: HB3 LEU 61 - HN THR 62 3.09 +/- 0.78 72.354% * 92.6082% (0.85 6.91 59.13) = 99.542% kept QG2 THR 10 - HN THR 62 9.91 +/- 1.72 4.167% * 6.0770% (0.50 0.78 0.02) = 0.376% kept HB3 LYS+ 58 - HN THR 62 11.11 +/- 1.37 2.885% * 0.9167% (0.12 0.47 0.02) = 0.039% HG LEU 31 - HN THR 62 9.26 +/- 2.10 16.258% * 0.1461% (0.46 0.02 0.02) = 0.035% QG2 THR 85 - HN THR 62 12.11 +/- 1.63 1.661% * 0.1572% (0.50 0.02 0.02) = 0.004% HG LEU 50 - HN THR 62 11.62 +/- 1.68 2.674% * 0.0947% (0.30 0.02 0.02) = 0.004% Distance limit 4.63 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 = 5.93, residual support = 18.8: QD1 LEU 28 - HN THR 62 3.02 +/- 0.98 100.000% *100.0000% (0.81 5.93 18.81) = 100.000% kept Distance limit 4.76 A violated in 0 structures by 0.05 A, kept. Peak 1082 (4.49, 8.83, 113.53 ppm): 8 chemical-shift based assignments, quality = 0.883, support = 6.19, residual support = 46.5: O HA THR 62 - HN THR 62 2.31 +/- 0.09 88.983% * 99.5319% (0.88 10.0 6.19 46.55) = 99.993% kept HA ASP- 93 - HN THR 62 14.73 +/- 6.40 7.078% * 0.0524% (0.46 1.0 0.02 0.02) = 0.004% HA ASP- 90 - HN THR 62 16.17 +/- 4.04 1.087% * 0.0961% (0.85 1.0 0.02 0.02) = 0.001% HA MET 96 - HN THR 62 17.45 +/- 6.07 0.916% * 0.0644% (0.57 1.0 0.02 0.02) = 0.001% HA ASP- 44 - HN THR 62 11.14 +/- 2.48 1.163% * 0.0484% (0.43 1.0 0.02 0.02) = 0.001% HA ALA 13 - HN THR 62 17.29 +/- 2.26 0.269% * 0.0863% (0.77 1.0 0.02 0.02) = 0.000% HA THR 14 - HN THR 62 19.04 +/- 1.68 0.173% * 0.0831% (0.74 1.0 0.02 0.02) = 0.000% HB THR 11 - HN THR 62 15.42 +/- 1.42 0.331% * 0.0374% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 4.04 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 = 0.85, support = 5.44, residual support = 46.4: O HB THR 62 - HN THR 62 3.88 +/- 0.24 76.636% * 97.3703% (0.85 10.0 5.45 46.55) = 99.669% kept HA LEU 71 - HN THR 62 8.65 +/- 2.35 13.426% * 1.1678% (0.27 1.0 0.75 2.45) = 0.209% kept HB2 SER 27 - HN THR 62 9.77 +/- 1.46 7.387% * 1.1982% (0.46 1.0 0.45 0.02) = 0.118% kept HA LEU 35 - HN THR 62 14.38 +/- 2.31 2.108% * 0.0875% (0.77 1.0 0.02 0.02) = 0.002% HA LYS+ 109 - HN THR 62 37.82 +/-10.77 0.297% * 0.0808% (0.71 1.0 0.02 0.02) = 0.000% HA THR 111 - HN THR 62 43.30 +/-10.94 0.145% * 0.0954% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 4.61 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 = 0.88, support = 3.48, residual support = 28.5: HB3 ASP- 63 - HN THR 62 4.71 +/- 0.52 81.219% * 99.1011% (0.88 3.49 28.54) = 99.924% kept HB3 ASP- 30 - HN THR 62 11.64 +/- 1.34 6.478% * 0.5583% (0.87 0.02 0.02) = 0.045% QB MET 96 - HN THR 62 15.76 +/- 5.86 10.613% * 0.2138% (0.33 0.02 0.02) = 0.028% QB ASP- 15 - HN THR 62 18.59 +/- 2.47 1.690% * 0.1268% (0.20 0.02 0.02) = 0.003% Distance limit 4.94 A violated in 0 structures by 0.11 A, kept. Peak 1085 (1.79, 8.83, 113.53 ppm): 5 chemical-shift based assignments, quality = 0.573, support = 6.81, residual support = 58.4: HB2 LEU 61 - HN THR 62 3.56 +/- 0.73 80.103% * 92.5702% (0.57 6.89 59.13) = 98.779% kept HB3 LYS+ 66 - HN THR 62 9.63 +/- 2.51 13.731% * 6.6047% (0.77 0.37 0.02) = 1.208% kept HD2 LYS+ 20 - HN THR 62 17.40 +/- 2.50 1.080% * 0.3468% (0.74 0.02 0.02) = 0.005% QB GLU- 3 - HN THR 62 17.49 +/- 1.34 0.801% * 0.4142% (0.88 0.02 0.02) = 0.004% HB3 MET 46 - HN THR 62 10.49 +/- 1.52 4.286% * 0.0641% (0.14 0.02 0.02) = 0.004% Distance limit 5.12 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 = 0.79, support = 3.43, residual support = 28.0: HB2 ASP- 63 - HN THR 62 5.22 +/- 0.37 57.257% * 83.9999% (0.79 3.49 28.54) = 97.945% kept HB2 ASP- 70 - HN THR 62 11.22 +/- 1.26 6.626% * 13.4912% (0.79 0.56 0.02) = 1.820% kept HB2 ASP- 30 - HN THR 62 11.39 +/- 1.59 9.167% * 0.4817% (0.79 0.02 0.02) = 0.090% HE3 LYS+ 33 - HN THR 62 10.58 +/- 1.66 8.979% * 0.4487% (0.74 0.02 0.02) = 0.082% HD3 ARG+ 74 - HN THR 62 17.56 +/- 2.83 2.208% * 0.5371% (0.88 0.02 0.02) = 0.024% HB2 ASP- 54 - HN THR 62 19.66 +/- 1.53 1.128% * 0.4659% (0.77 0.02 0.02) = 0.011% HE3 LYS+ 58 - HN THR 62 12.34 +/- 2.50 6.999% * 0.0727% (0.12 0.02 0.02) = 0.010% HE2 LYS+ 33 - HN THR 62 11.59 +/- 1.77 6.764% * 0.0727% (0.12 0.02 0.02) = 0.010% HB3 PHE 16 - HN THR 62 21.79 +/- 1.86 0.872% * 0.4301% (0.71 0.02 0.02) = 0.008% Distance limit 5.28 A violated in 0 structures by 0.10 A, kept. Peak 1090 (3.88, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.663, support = 4.42, residual support = 43.3: O HB THR 41 - HN THR 41 2.93 +/- 0.47 65.178% * 64.8095% (0.66 10.0 4.27 45.12) = 89.903% kept HA VAL 39 - HN THR 41 4.99 +/- 0.31 16.059% * 21.5384% (0.73 1.0 6.03 36.99) = 7.362% kept HA VAL 38 - HN THR 41 5.93 +/- 0.50 9.706% * 13.1792% (0.52 1.0 5.22 1.10) = 2.722% kept HA LYS+ 33 - HN THR 41 7.33 +/- 1.22 5.628% * 0.0577% (0.59 1.0 0.02 0.02) = 0.007% HB3 SER 45 - HN THR 41 10.01 +/- 0.77 1.983% * 0.0893% (0.91 1.0 0.02 1.62) = 0.004% QB SER 95 - HN THR 41 17.08 +/- 5.13 0.826% * 0.0648% (0.66 1.0 0.02 0.02) = 0.001% HA LEU 68 - HN THR 41 18.88 +/- 1.12 0.291% * 0.0893% (0.91 1.0 0.02 0.02) = 0.001% HB3 SER 67 - HN THR 41 21.98 +/- 1.94 0.194% * 0.0875% (0.89 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN THR 41 33.80 +/- 9.76 0.136% * 0.0844% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.477, support = 4.38, residual support = 28.2: QG2 THR 41 - HN THR 41 3.47 +/- 0.36 65.572% * 32.9954% (0.31 5.05 45.12) = 58.076% kept QG2 VAL 43 - HN THR 41 5.00 +/- 0.76 28.105% * 52.7260% (0.70 3.60 5.01) = 39.777% kept QG2 THR 10 - HN THR 41 9.31 +/- 1.62 5.786% * 13.7987% (0.88 0.75 0.02) = 2.143% kept HG LEU 57 - HN THR 41 20.82 +/- 1.10 0.336% * 0.2477% (0.59 0.02 0.02) = 0.002% HG3 ARG+ 74 - HN THR 41 24.61 +/- 1.43 0.201% * 0.2322% (0.55 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 0 structures by 0.11 A, kept. Peak 1092 (1.88, 7.33, 113.21 ppm): 12 chemical-shift based assignments, quality = 0.816, support = 6.08, residual support = 36.9: HB VAL 39 - HN THR 41 3.99 +/- 0.50 61.038% * 97.5930% (0.82 6.09 36.99) = 99.845% kept QB GLU- 98 - HN THR 41 15.63 +/- 6.66 16.916% * 0.3502% (0.89 0.02 0.02) = 0.099% QB GLU- 101 - HN THR 41 18.27 +/- 6.67 3.318% * 0.2454% (0.63 0.02 0.02) = 0.014% QB LYS+ 32 - HN THR 41 8.78 +/- 1.34 7.035% * 0.1103% (0.28 0.02 0.02) = 0.013% QB GLU- 89 - HN THR 41 14.25 +/- 2.23 1.789% * 0.2984% (0.76 0.02 0.02) = 0.009% QB GLU- 60 - HN THR 41 15.60 +/- 1.48 1.098% * 0.3298% (0.84 0.02 0.02) = 0.006% HB3 LYS+ 33 - HN THR 41 9.86 +/- 1.29 4.950% * 0.0551% (0.14 0.02 0.02) = 0.005% HB VAL 82 - HN THR 41 13.08 +/- 1.62 2.031% * 0.1103% (0.28 0.02 0.02) = 0.004% HB2 LYS+ 69 - HN THR 41 23.36 +/- 1.35 0.325% * 0.3380% (0.86 0.02 0.02) = 0.002% HG3 PRO 17 - HN THR 41 17.63 +/- 2.11 0.840% * 0.1219% (0.31 0.02 0.02) = 0.002% HB2 LYS+ 58 - HN THR 41 22.45 +/- 1.52 0.351% * 0.2454% (0.63 0.02 0.02) = 0.001% HG3 GLU- 3 - HN THR 41 23.88 +/- 1.74 0.307% * 0.2023% (0.52 0.02 0.02) = 0.001% Distance limit 3.97 A violated in 1 structures by 0.16 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 = 0.893, support = 4.87, residual support = 45.1: O HA THR 41 - HN THR 41 2.68 +/- 0.28 82.336% * 98.8948% (0.89 10.0 4.87 45.12) = 99.966% kept HB THR 11 - HN THR 41 10.77 +/- 3.15 3.643% * 0.5711% (0.59 1.0 0.18 0.02) = 0.026% HA PHE 91 - HN THR 41 17.47 +/- 4.87 2.585% * 0.0843% (0.76 1.0 0.02 0.02) = 0.003% HA SER 45 - HN THR 41 10.24 +/- 0.70 1.672% * 0.0875% (0.79 1.0 0.02 1.62) = 0.002% HA LYS+ 20 - HN THR 41 12.70 +/- 1.68 0.977% * 0.0905% (0.82 1.0 0.02 0.02) = 0.001% HB THR 10 - HN THR 41 11.27 +/- 2.73 3.930% * 0.0200% (0.18 1.0 0.02 0.02) = 0.001% HA THR 14 - HN THR 41 12.29 +/- 3.27 1.971% * 0.0225% (0.20 1.0 0.02 0.02) = 0.001% HA MET 96 - HN THR 41 19.57 +/- 6.60 1.052% * 0.0379% (0.34 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HN THR 41 17.64 +/- 4.83 0.763% * 0.0491% (0.44 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN THR 41 19.31 +/- 6.98 0.772% * 0.0415% (0.37 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN THR 41 18.54 +/- 1.58 0.301% * 0.1009% (0.91 1.0 0.02 0.02) = 0.000% Distance limit 3.41 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 = 8.1, residual support = 45.4: T HN GLY 40 - HN THR 41 2.10 +/- 0.39 97.063% * 99.8733% (0.88 10.00 8.10 45.42) = 99.999% kept HN VAL 97 - HN THR 41 18.54 +/- 6.54 2.917% * 0.0288% (0.25 1.00 0.02 0.02) = 0.001% HN LYS+ 118 - HN THR 41 59.05 +/-15.00 0.020% * 0.0979% (0.86 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 5.7, residual support = 45.4: O HA2 GLY 40 - HN THR 41 3.31 +/- 0.28 99.805% * 99.9743% (0.79 10.0 5.70 45.42) = 100.000% kept HA2 GLY 53 - HN THR 41 26.93 +/- 1.20 0.195% * 0.0257% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.841, support = 6.97, residual support = 45.3: O HA1 GLY 40 - HN THR 41 3.28 +/- 0.28 92.913% * 93.4282% (0.84 10.0 6.99 45.42) = 99.624% kept HB2 SER 45 - HN THR 41 8.96 +/- 1.14 5.119% * 6.3818% (0.70 1.0 1.65 1.62) = 0.375% kept HD2 PRO 23 - HN THR 41 15.07 +/- 1.67 1.229% * 0.0454% (0.41 1.0 0.02 0.02) = 0.001% HB THR 106 - HN THR 41 29.05 +/- 9.11 0.348% * 0.0992% (0.89 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN THR 41 21.19 +/- 1.45 0.392% * 0.0454% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.84, support = 8.02, residual support = 33.7: QG2 VAL 39 - HN THR 41 3.40 +/- 1.08 45.390% * 48.7225% (0.88 8.13 36.99) = 67.407% kept QD2 LEU 37 - HN THR 41 4.75 +/- 0.99 24.461% * 42.0129% (0.76 8.10 28.00) = 31.324% kept QG2 THR 10 - HN THR 41 9.31 +/- 1.62 6.190% * 3.3613% (0.66 0.75 0.02) = 0.634% kept QG2 VAL 84 - HN THR 41 10.05 +/- 1.14 2.933% * 2.2847% (0.73 0.46 1.46) = 0.204% kept QG2 ILE 9 - HN THR 41 9.26 +/- 2.77 8.798% * 0.6341% (0.89 0.10 0.02) = 0.170% kept QG1 VAL 84 - HN THR 41 10.44 +/- 1.16 2.572% * 2.0690% (0.90 0.34 1.46) = 0.162% kept QD1 ILE 9 - HN THR 41 9.65 +/- 2.44 5.432% * 0.5300% (0.91 0.09 0.02) = 0.088% QG2 ILE 79 - HN THR 41 10.94 +/- 0.84 1.591% * 0.0950% (0.70 0.02 0.02) = 0.005% QD1 LEU 68 - HN THR 41 13.92 +/- 1.50 0.977% * 0.1114% (0.82 0.02 0.02) = 0.003% QD1 LEU 7 - HN THR 41 13.49 +/- 1.24 0.993% * 0.0384% (0.28 0.02 0.02) = 0.001% QD1 LEU 50 - HN THR 41 17.39 +/- 1.14 0.410% * 0.0654% (0.48 0.02 0.02) = 0.001% HG LEU 71 - HN THR 41 19.89 +/- 1.43 0.254% * 0.0754% (0.55 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 0 structures by 0.04 A, kept. Peak 1099 (8.31, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.841, support = 6.2, residual support = 37.0: T HN VAL 39 - HN THR 41 3.33 +/- 0.33 90.114% * 99.3881% (0.84 10.00 6.20 36.99) = 99.983% kept T HN ASP- 83 - HN THR 41 10.66 +/- 2.02 4.453% * 0.2685% (0.23 10.00 0.02 2.97) = 0.013% HN MET 102 - HN THR 41 21.02 +/- 7.36 1.759% * 0.0823% (0.70 1.00 0.02 0.02) = 0.002% HN LEU 28 - HN THR 41 16.60 +/- 0.79 0.794% * 0.0934% (0.79 1.00 0.02 0.02) = 0.001% HN GLU- 101 - HN THR 41 19.90 +/- 7.12 1.317% * 0.0268% (0.23 1.00 0.02 0.02) = 0.000% HN GLN 56 - HN THR 41 24.82 +/- 1.30 0.251% * 0.0782% (0.66 1.00 0.02 0.02) = 0.000% HN SER 103 - HN THR 41 22.71 +/- 7.02 0.874% * 0.0213% (0.18 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN THR 41 43.09 +/-11.53 0.209% * 0.0268% (0.23 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN THR 41 25.82 +/- 1.51 0.228% * 0.0146% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.60 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 = 0.837, support = 8.94, residual support = 27.0: HB2 LEU 37 - HN THR 41 5.06 +/- 0.68 43.459% * 77.8262% (0.89 9.47 28.00) = 88.549% kept HG LEU 37 - HN THR 41 5.84 +/- 0.72 28.773% * 10.5589% (0.18 6.37 28.00) = 7.954% kept HD2 LYS+ 34 - HN THR 41 9.07 +/- 1.42 12.048% * 10.9839% (0.90 1.32 0.02) = 3.465% kept QB LYS+ 109 - HN THR 41 31.48 +/-10.15 2.643% * 0.1342% (0.73 0.02 0.02) = 0.009% HD2 LYS+ 33 - HN THR 41 9.85 +/- 1.21 7.410% * 0.0418% (0.23 0.02 0.02) = 0.008% QD1 LEU 71 - HN THR 41 15.69 +/- 1.74 1.695% * 0.1281% (0.70 0.02 0.02) = 0.006% QB ARG+ 78 - HN THR 41 17.13 +/- 0.98 1.328% * 0.1400% (0.76 0.02 0.02) = 0.005% HB3 LEU 71 - HN THR 41 19.73 +/- 1.79 0.826% * 0.1643% (0.89 0.02 0.02) = 0.004% HB2 LEU 61 - HN THR 41 16.25 +/- 2.55 1.818% * 0.0227% (0.12 0.02 0.02) = 0.001% Distance limit 4.27 A violated in 1 structures by 0.48 A, kept. Peak 1102 (7.73, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.627, support = 5.64, residual support = 37.2: T HN THR 42 - HN THR 41 2.82 +/- 0.89 94.278% * 95.1115% (0.63 10.00 5.65 37.32) = 99.689% kept HN LYS+ 34 - HN THR 41 8.85 +/- 0.81 5.722% * 4.8885% (0.82 1.00 0.79 0.02) = 0.311% kept Distance limit 4.59 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 = 0.655, support = 8.5, residual support = 54.6: HB2 GLU- 36 - HN THR 41 4.74 +/- 1.29 34.963% * 77.5683% (0.82 8.06 54.66) = 74.531% kept HG3 GLU- 36 - HN THR 41 4.26 +/- 0.93 44.239% * 20.8593% (0.18 9.82 54.66) = 25.360% kept QG GLU- 98 - HN THR 41 15.98 +/- 6.89 7.967% * 0.2103% (0.89 0.02 0.02) = 0.046% QG GLU- 101 - HN THR 41 18.26 +/- 6.56 5.270% * 0.2030% (0.86 0.02 0.02) = 0.029% QG GLU- 89 - HN THR 41 13.40 +/- 1.97 2.076% * 0.1640% (0.70 0.02 0.02) = 0.009% HB ILE 48 - HN THR 41 13.98 +/- 1.35 1.685% * 0.1474% (0.63 0.02 0.02) = 0.007% HG3 GLU- 19 - HN THR 41 16.40 +/- 2.08 0.961% * 0.1861% (0.79 0.02 0.02) = 0.005% HB2 MET 26 - HN THR 41 16.26 +/- 1.28 0.922% * 0.1640% (0.70 0.02 0.02) = 0.004% HG LEU 68 - HN THR 41 17.22 +/- 1.80 0.884% * 0.1640% (0.70 0.02 0.02) = 0.004% HB2 LEU 68 - HN THR 41 18.58 +/- 1.39 0.661% * 0.1861% (0.79 0.02 0.02) = 0.003% HG2 GLU- 3 - HN THR 41 22.85 +/- 1.82 0.373% * 0.1474% (0.63 0.02 0.02) = 0.002% Distance limit 4.88 A violated in 0 structures by 0.06 A, kept. Peak 1105 (2.77, 7.62, 112.95 ppm): 4 chemical-shift based assignments, quality = 0.815, support = 3.44, residual support = 54.9: O QB ASN 88 - HD21 ASN 88 2.50 +/- 0.41 98.920% * 99.8037% (0.81 10.0 3.44 54.95) = 99.999% kept HG2 GLU- 36 - HD21 ASN 88 14.82 +/- 2.27 0.775% * 0.0826% (0.67 1.0 0.02 0.02) = 0.001% HB2 ASP- 6 - HD21 ASN 88 23.70 +/- 2.21 0.149% * 0.0970% (0.79 1.0 0.02 0.02) = 0.000% HB2 TYR 5 - HD21 ASN 88 22.63 +/- 1.89 0.156% * 0.0167% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.736, support = 2.31, residual support = 2.98: QG1 VAL 84 - HD21 ASN 88 7.44 +/- 1.54 17.838% * 34.4052% (0.84 2.87 4.15) = 33.147% kept QG2 VAL 39 - HD21 ASN 88 9.82 +/- 4.16 17.716% * 24.6839% (0.79 2.17 0.71) = 23.619% kept QG2 THR 10 - HD21 ASN 88 7.16 +/- 1.75 22.842% * 17.4710% (0.65 1.88 2.67) = 21.554% kept QG2 VAL 84 - HD21 ASN 88 7.10 +/- 1.52 20.234% * 18.8576% (0.61 2.16 4.15) = 20.608% kept QG2 ILE 9 - HD21 ASN 88 10.87 +/- 1.64 5.560% * 1.8967% (0.81 0.16 0.02) = 0.570% kept QD1 ILE 9 - HD21 ASN 88 12.03 +/- 2.14 4.401% * 1.6499% (0.87 0.13 0.02) = 0.392% kept QG2 ILE 79 - HD21 ASN 88 11.76 +/- 1.44 4.032% * 0.1642% (0.57 0.02 0.02) = 0.036% QD2 LEU 37 - HD21 ASN 88 14.37 +/- 2.28 2.596% * 0.2344% (0.81 0.02 0.02) = 0.033% QD1 LEU 68 - HD21 ASN 88 17.51 +/- 1.61 1.192% * 0.2450% (0.85 0.02 0.02) = 0.016% QD1 LEU 50 - HD21 ASN 88 16.61 +/- 1.84 1.332% * 0.1642% (0.57 0.02 0.02) = 0.012% QD1 LEU 7 - HD21 ASN 88 16.08 +/- 1.49 1.568% * 0.1044% (0.36 0.02 0.02) = 0.009% HG LEU 71 - HD21 ASN 88 20.96 +/- 3.18 0.689% * 0.1236% (0.43 0.02 0.02) = 0.005% Distance limit 4.32 A violated in 6 structures by 0.98 A, kept. Peak 1107 (6.91, 7.62, 112.95 ppm): 4 chemical-shift based assignments, quality = 0.766, support = 3.0, residual support = 54.9: O HD22 ASN 88 - HD21 ASN 88 1.73 +/- 0.00 99.661% * 99.8581% (0.77 10.0 3.00 54.95) = 100.000% kept HN GLY 59 - HD21 ASN 88 17.14 +/- 2.45 0.131% * 0.0836% (0.64 1.0 0.02 0.02) = 0.000% QD TYR 22 - HD21 ASN 88 16.48 +/- 1.61 0.130% * 0.0355% (0.27 1.0 0.02 0.02) = 0.000% QD TYR 77 - HD21 ASN 88 19.19 +/- 1.56 0.078% * 0.0228% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 2.40 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 = 0.759, support = 2.09, residual support = 9.57: QB ALA 13 - HD21 ASN 88 5.81 +/- 2.88 47.581% * 82.1287% (0.81 2.12 10.21) = 91.691% kept QG2 THR 10 - HD21 ASN 88 7.16 +/- 1.75 29.889% * 10.9594% (0.12 1.88 2.67) = 7.686% kept HG13 ILE 9 - HD21 ASN 88 14.56 +/- 2.31 4.255% * 4.0378% (0.64 0.13 0.02) = 0.403% kept HB3 LYS+ 58 - HD21 ASN 88 19.29 +/- 2.45 3.613% * 0.8300% (0.87 0.02 0.02) = 0.070% HG2 LYS+ 58 - HD21 ASN 88 20.43 +/- 2.50 2.616% * 0.7005% (0.74 0.02 0.02) = 0.043% QB ALA 65 - HD21 ASN 88 18.90 +/- 2.73 6.942% * 0.2589% (0.27 0.02 0.02) = 0.042% HG3 LYS+ 66 - HD21 ASN 88 22.75 +/- 2.59 2.519% * 0.5761% (0.61 0.02 0.02) = 0.034% HG2 ARG+ 78 - HD21 ASN 88 16.66 +/- 2.17 2.586% * 0.5087% (0.54 0.02 0.02) = 0.031% Distance limit 5.01 A violated in 3 structures by 0.68 A, kept. Peak 1114 (8.34, 7.62, 112.95 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 3.58, residual support = 52.3: T HN ASN 88 - HD21 ASN 88 3.06 +/- 1.00 63.437% * 84.9584% (0.84 10.00 3.63 54.95) = 94.501% kept HN ASP- 83 - HD21 ASN 88 5.10 +/- 1.71 25.019% * 11.8290% (0.85 1.00 2.73 7.94) = 5.189% kept HN THR 11 - HD21 ASN 88 8.56 +/- 2.27 7.494% * 2.3135% (0.61 1.00 0.75 0.02) = 0.304% kept T HN GLN 56 - HD21 ASN 88 20.81 +/- 2.70 0.319% * 0.4725% (0.46 10.00 0.02 0.02) = 0.003% HN GLU- 101 - HD21 ASN 88 19.56 +/- 5.90 0.729% * 0.0867% (0.85 1.00 0.02 0.02) = 0.001% HN VAL 39 - HD21 ASN 88 13.61 +/- 3.22 1.594% * 0.0277% (0.27 1.00 0.02 0.71) = 0.001% HN ASP- 105 - HD21 ASN 88 26.28 +/- 7.89 0.439% * 0.0850% (0.84 1.00 0.02 0.02) = 0.001% HN LEU 28 - HD21 ASN 88 19.56 +/- 2.27 0.349% * 0.0337% (0.33 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HD21 ASN 88 28.88 +/- 2.35 0.112% * 0.0890% (0.87 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HD21 ASN 88 24.06 +/- 7.58 0.444% * 0.0178% (0.17 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 88 43.52 +/- 9.31 0.065% * 0.0867% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 5.22 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 = 0.752, support = 1.96, residual support = 7.81: HB3 ASP- 83 - HD21 ASN 88 4.90 +/- 2.01 65.938% * 95.2995% (0.77 1.99 7.94) = 97.930% kept HB3 ASP- 90 - HD21 ASN 88 7.39 +/- 2.11 33.154% * 3.9859% (0.12 0.53 1.84) = 2.059% kept HG3 MET 26 - HD21 ASN 88 21.65 +/- 2.24 0.908% * 0.7145% (0.57 0.02 0.02) = 0.010% 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 = 0.572, support = 0.248, residual support = 0.315: HA VAL 39 - HD21 ASN 88 13.49 +/- 4.15 14.014% * 27.5354% (0.33 0.35 0.71) = 42.632% kept HA VAL 38 - HD21 ASN 88 16.15 +/- 2.91 5.973% * 52.6989% (0.84 0.27 0.02) = 34.774% kept HB3 SER 45 - HD21 ASN 88 8.17 +/- 1.83 37.232% * 3.1800% (0.67 0.02 0.02) = 13.080% kept HA LYS+ 33 - HD21 ASN 88 15.50 +/- 2.73 6.680% * 4.0787% (0.87 0.02 0.02) = 3.010% kept HB THR 41 - HD21 ASN 88 13.15 +/- 3.61 14.559% * 1.2843% (0.27 0.02 0.02) = 2.066% kept QB SER 95 - HD21 ASN 88 15.54 +/- 3.22 11.300% * 1.2843% (0.27 0.02 0.02) = 1.603% kept HA LEU 68 - HD21 ASN 88 21.06 +/- 2.37 3.843% * 3.1800% (0.67 0.02 0.02) = 1.350% kept HB3 SER 27 - HD21 ASN 88 20.76 +/- 2.21 3.526% * 1.7107% (0.36 0.02 0.02) = 0.666% kept HB3 SER 67 - HD21 ASN 88 25.30 +/- 2.80 1.895% * 2.6918% (0.57 0.02 0.02) = 0.563% kept HA1 GLY 108 - HD21 ASN 88 34.08 +/- 8.40 0.977% * 2.3558% (0.50 0.02 0.02) = 0.254% kept Distance limit 5.50 A violated in 12 structures by 2.00 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 1120 (2.78, 6.92, 112.94 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 3.44, residual support = 54.9: O QB ASN 88 - HD22 ASN 88 3.19 +/- 0.39 97.679% * 99.8597% (0.87 10.0 3.44 54.95) = 99.999% kept HG2 GLU- 36 - HD22 ASN 88 14.19 +/- 2.36 1.978% * 0.0388% (0.34 1.0 0.02 0.02) = 0.001% HB2 ASP- 6 - HD22 ASN 88 22.94 +/- 2.38 0.343% * 0.1014% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 4.06 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 = 54.9: O T HD21 ASN 88 - HD22 ASN 88 1.73 +/- 0.00 99.188% * 98.9378% (0.81 10.0 10.00 3.00 54.95) = 99.999% kept T HN TYR 77 - HD22 ASN 88 21.44 +/- 1.95 0.058% * 0.8834% (0.72 1.0 10.00 0.02 0.02) = 0.001% HN PHE 16 - HD22 ASN 88 11.27 +/- 3.00 0.652% * 0.0625% (0.51 1.0 1.00 0.02 0.02) = 0.000% HE21 GLN 56 - HD22 ASN 88 21.75 +/- 3.35 0.064% * 0.0495% (0.40 1.0 1.00 0.02 0.02) = 0.000% HN ASP- 75 - HD22 ASN 88 24.42 +/- 2.03 0.038% * 0.0669% (0.55 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 0.821, support = 2.47, residual support = 3.45: QG2 VAL 84 - HD22 ASN 88 7.00 +/- 1.86 18.504% * 38.1621% (0.87 3.18 4.15) = 40.515% kept QG1 VAL 84 - HD22 ASN 88 7.49 +/- 1.97 15.289% * 30.9196% (0.87 2.57 4.15) = 27.122% kept QG2 THR 10 - HD22 ASN 88 6.80 +/- 1.72 21.914% * 16.7908% (0.64 1.90 2.67) = 21.111% kept QG2 VAL 39 - HD22 ASN 88 9.31 +/- 4.32 17.967% * 9.8589% (0.89 0.80 0.71) = 10.163% kept QG2 ILE 9 - HD22 ASN 88 10.24 +/- 1.91 5.823% * 1.8875% (0.88 0.15 0.02) = 0.631% kept QD1 ILE 9 - HD22 ASN 88 11.43 +/- 2.27 4.165% * 1.4562% (0.83 0.13 0.02) = 0.348% kept QG2 ILE 79 - HD22 ASN 88 11.24 +/- 1.60 3.677% * 0.2356% (0.85 0.02 0.02) = 0.050% QD2 LEU 37 - HD22 ASN 88 13.78 +/- 2.37 2.190% * 0.1511% (0.55 0.02 0.02) = 0.019% QD2 LEU 61 - HD22 ASN 88 12.27 +/- 3.86 6.301% * 0.0436% (0.16 0.02 0.02) = 0.016% QD1 LEU 68 - HD22 ASN 88 16.93 +/- 1.81 1.032% * 0.1711% (0.62 0.02 0.02) = 0.010% HG LEU 71 - HD22 ASN 88 20.47 +/- 3.41 0.600% * 0.2081% (0.75 0.02 0.02) = 0.007% QD1 LEU 50 - HD22 ASN 88 16.23 +/- 1.91 1.154% * 0.0769% (0.28 0.02 0.02) = 0.005% QD1 LEU 7 - HD22 ASN 88 15.51 +/- 1.65 1.384% * 0.0384% (0.14 0.02 0.02) = 0.003% Distance limit 4.66 A violated in 3 structures by 0.54 A, kept. Peak 1124 (8.35, 6.92, 112.94 ppm): 10 chemical-shift based assignments, quality = 0.748, support = 3.23, residual support = 40.0: T HN ASN 88 - HD22 ASN 88 3.70 +/- 0.88 50.298% * 56.4021% (0.83 10.00 3.63 54.95) = 68.634% kept T HN ASP- 83 - HD22 ASN 88 5.02 +/- 1.92 32.603% * 37.0588% (0.55 10.00 2.37 7.94) = 29.231% kept HN THR 11 - HD22 ASN 88 8.02 +/- 2.35 14.706% * 5.9856% (0.89 1.00 1.98 0.02) = 2.130% kept T HN ASP- 104 - HD22 ASN 88 23.98 +/- 7.24 0.476% * 0.3459% (0.51 10.00 0.02 0.02) = 0.004% HN GLU- 101 - HD22 ASN 88 19.46 +/- 5.69 0.734% * 0.0371% (0.55 1.00 0.02 0.02) = 0.001% HN ASP- 105 - HD22 ASN 88 26.18 +/- 7.59 0.387% * 0.0564% (0.83 1.00 0.02 0.02) = 0.001% HN GLU- 3 - HD22 ASN 88 28.15 +/- 2.64 0.155% * 0.0510% (0.75 1.00 0.02 0.02) = 0.000% HN GLN 56 - HD22 ASN 88 20.60 +/- 2.65 0.408% * 0.0107% (0.16 1.00 0.02 0.02) = 0.000% HN VAL 4 - HD22 ASN 88 27.06 +/- 2.28 0.170% * 0.0152% (0.22 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 88 43.36 +/- 9.21 0.063% * 0.0371% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 5.10 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 = 2.34, residual support = 7.93: HB3 ASP- 83 - HD22 ASN 88 4.99 +/- 2.29 91.501% * 99.0679% (0.65 2.34 7.94) = 99.913% kept HG3 MET 26 - HD22 ASN 88 20.97 +/- 2.49 8.499% * 0.9321% (0.72 0.02 0.02) = 0.087% Distance limit 5.31 A violated in 2 structures by 0.68 A, kept. Peak 1134 (7.33, 6.92, 112.94 ppm): 5 chemical-shift based assignments, quality = 0.44, support = 3.36, residual support = 17.3: HD22 ASN 12 - HD22 ASN 88 4.36 +/- 2.46 60.418% * 67.7285% (0.44 3.67 19.95) = 86.479% kept HN THR 14 - HD22 ASN 88 7.38 +/- 2.74 22.380% * 27.3674% (0.44 1.48 0.21) = 12.944% kept HN VAL 38 - HD22 ASN 88 14.38 +/- 2.62 5.385% * 3.8202% (0.85 0.11 0.02) = 0.435% kept HN THR 41 - HD22 ASN 88 12.39 +/- 2.90 6.775% * 0.7438% (0.88 0.02 0.02) = 0.106% kept QE PHE 16 - HD22 ASN 88 11.82 +/- 3.06 5.043% * 0.3402% (0.40 0.02 0.02) = 0.036% Distance limit 4.82 A violated in 1 structures by 0.41 A, kept. Peak 1135 (7.07, 7.50, 111.26 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 2.74, residual support = 90.2: O HD22 ASN 29 - HD21 ASN 29 1.73 +/- 0.00 98.730% * 99.8580% (0.87 10.0 2.74 90.21) = 99.999% kept QD TYR 107 - HD21 ASN 29 29.25 +/- 8.45 1.080% * 0.0457% (0.40 1.0 0.02 0.02) = 0.001% QD TYR 100 - HD21 ASN 29 20.95 +/- 5.83 0.190% * 0.0964% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 2.62 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 = 3.91, residual support = 90.2: O QB ASN 29 - HD21 ASN 29 2.58 +/- 0.55 88.296% * 99.4653% (0.88 10.0 3.91 90.21) = 99.993% kept QE LYS+ 99 - HD21 ASN 29 20.01 +/- 6.39 2.558% * 0.0992% (0.88 1.0 0.02 0.02) = 0.003% HB3 ASP- 93 - HD21 ASN 29 19.69 +/- 7.62 1.751% * 0.0563% (0.50 1.0 0.02 0.02) = 0.001% HE3 LYS+ 32 - HD21 ASN 29 8.31 +/- 1.13 3.195% * 0.0277% (0.25 1.0 0.02 8.16) = 0.001% HB3 ASP- 70 - HD21 ASN 29 10.50 +/- 0.96 2.035% * 0.0339% (0.30 1.0 0.02 0.02) = 0.001% HB3 TYR 5 - HD21 ASN 29 15.00 +/- 1.28 0.673% * 0.0409% (0.36 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HD21 ASN 29 20.61 +/- 1.14 0.239% * 0.0986% (0.87 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - HD21 ASN 29 17.46 +/- 1.51 0.360% * 0.0643% (0.57 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HD21 ASN 29 20.19 +/- 1.41 0.263% * 0.0831% (0.74 1.0 0.02 0.02) = 0.000% QB MET 102 - HD21 ASN 29 21.41 +/- 5.84 0.631% * 0.0307% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.833, support = 3.71, residual support = 59.3: HA ALA 65 - HD21 ASN 29 3.92 +/- 0.82 41.416% * 44.3862% (0.84 3.77 36.83) = 51.868% kept HA ASN 29 - HD21 ASN 29 4.33 +/- 0.58 34.807% * 45.3646% (0.84 3.86 90.21) = 44.552% kept HA LYS+ 66 - HD21 ASN 29 7.50 +/- 1.36 13.139% * 9.5646% (0.79 0.86 0.02) = 3.546% kept HB2 SER 67 - HD21 ASN 29 10.20 +/- 1.38 3.284% * 0.1806% (0.64 0.02 0.02) = 0.017% HA SER 95 - HD21 ASN 29 19.13 +/- 8.40 5.040% * 0.0620% (0.22 0.02 0.02) = 0.009% HA LYS+ 69 - HD21 ASN 29 13.29 +/- 1.23 1.033% * 0.2077% (0.74 0.02 0.02) = 0.006% HA VAL 4 - HD21 ASN 29 15.11 +/- 1.23 0.685% * 0.0767% (0.27 0.02 0.02) = 0.001% HA ASP- 75 - HD21 ASN 29 18.49 +/- 1.31 0.368% * 0.1022% (0.36 0.02 0.02) = 0.001% HA ASP- 55 - HD21 ASN 29 22.96 +/- 2.24 0.226% * 0.0554% (0.20 0.02 0.02) = 0.000% Distance limit 4.49 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 = 0.673, support = 9.6, residual support = 107.3: HA1 GLY 64 - HD21 ASN 29 2.85 +/- 0.86 63.914% * 96.9242% (0.67 9.67 108.15) = 99.210% kept QB SER 95 - HD21 ASN 29 16.53 +/- 8.05 24.759% * 1.9648% (0.46 0.28 0.02) = 0.779% kept HB3 SER 67 - HD21 ASN 29 9.57 +/- 1.52 2.757% * 0.0584% (0.20 0.02 0.02) = 0.003% HA LEU 31 - HD21 ASN 29 8.73 +/- 0.52 3.397% * 0.0405% (0.14 0.02 7.34) = 0.002% HA LEU 68 - HD21 ASN 29 9.83 +/- 1.68 2.937% * 0.0405% (0.14 0.02 0.02) = 0.002% QB SER 103 - HD21 ASN 29 23.35 +/- 5.61 0.285% * 0.2420% (0.81 0.02 0.02) = 0.001% HB THR 41 - HD21 ASN 29 17.20 +/- 1.55 0.428% * 0.1379% (0.46 0.02 0.02) = 0.001% HD2 PRO 17 - HD21 ASN 29 24.35 +/- 1.97 0.151% * 0.2530% (0.85 0.02 0.02) = 0.001% HA VAL 39 - HD21 ASN 29 19.13 +/- 1.00 0.279% * 0.1175% (0.40 0.02 0.02) = 0.001% HA1 GLY 108 - HD21 ASN 29 35.67 +/- 9.87 0.387% * 0.0729% (0.25 0.02 0.02) = 0.000% HB3 SER 45 - HD21 ASN 29 15.23 +/- 2.85 0.644% * 0.0405% (0.14 0.02 0.02) = 0.000% QB SER 113 - HD21 ASN 29 42.57 +/-11.35 0.062% * 0.1078% (0.36 0.02 0.02) = 0.000% Distance limit 4.78 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 = 0.735, support = 4.23, residual support = 38.9: QB ALA 65 - HD21 ASN 29 4.28 +/- 0.46 61.960% * 78.7289% (0.77 4.33 36.83) = 94.165% kept HG LEU 28 - HD21 ASN 29 6.91 +/- 0.79 17.665% * 11.1898% (0.14 3.46 111.42) = 3.816% kept HG3 LYS+ 66 - HD21 ASN 29 8.45 +/- 1.10 11.772% * 8.7435% (0.43 0.86 0.02) = 1.987% kept HB3 LYS+ 58 - HD21 ASN 29 15.89 +/- 2.73 1.885% * 0.3798% (0.80 0.02 0.02) = 0.014% HB2 ARG+ 74 - HD21 ASN 29 18.53 +/- 1.51 0.821% * 0.3962% (0.84 0.02 0.02) = 0.006% HG2 LYS+ 58 - HD21 ASN 29 16.40 +/- 2.68 1.775% * 0.1429% (0.30 0.02 0.02) = 0.005% QG2 THR 10 - HD21 ASN 29 13.53 +/- 1.99 2.460% * 0.0774% (0.16 0.02 0.02) = 0.004% QB ALA 13 - HD21 ASN 29 16.92 +/- 2.28 1.565% * 0.1044% (0.22 0.02 0.02) = 0.003% QG LYS+ 119 - HD21 ASN 29 58.80 +/-12.99 0.096% * 0.2371% (0.50 0.02 0.02) = 0.000% Distance limit 5.01 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 = 6.96, residual support = 90.2: T HN ASN 29 - HD21 ASN 29 2.63 +/- 0.62 100.000% *100.0000% (0.84 10.00 6.96 90.21) = 100.000% kept Distance limit 5.00 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 = 9.67, residual support = 108.2: HA2 GLY 64 - HD21 ASN 29 3.63 +/- 0.79 100.000% *100.0000% (0.88 9.67 108.15) = 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 = 2.74, residual support = 90.2: O T HD21 ASN 29 - HD22 ASN 29 1.73 +/- 0.00 100.000% *100.0000% (0.85 10.0 10.00 2.74 90.21) = 100.000% kept Distance limit 2.73 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 = 3.36, residual support = 90.2: O QB ASN 29 - HD22 ASN 29 2.92 +/- 0.52 82.857% * 99.4711% (0.87 10.0 3.37 90.21) = 99.990% kept HB3 ASP- 93 - HD22 ASN 29 19.43 +/- 8.07 6.634% * 0.0525% (0.46 1.0 0.02 0.02) = 0.004% HE3 LYS+ 32 - HD22 ASN 29 8.41 +/- 1.07 5.238% * 0.0308% (0.27 1.0 0.02 8.16) = 0.002% HB3 ASP- 70 - HD22 ASN 29 10.54 +/- 0.92 2.330% * 0.0374% (0.33 1.0 0.02 0.02) = 0.001% QE LYS+ 99 - HD22 ASN 29 20.17 +/- 6.26 0.638% * 0.0988% (0.87 1.0 0.02 0.02) = 0.001% HB3 HIS 80 - HD22 ASN 29 17.43 +/- 1.38 0.500% * 0.0605% (0.53 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HD22 ASN 29 20.93 +/- 1.25 0.270% * 0.0977% (0.86 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - HD22 ASN 29 15.28 +/- 1.51 0.704% * 0.0374% (0.33 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - HD22 ASN 29 20.44 +/- 1.62 0.298% * 0.0798% (0.70 1.0 0.02 0.02) = 0.000% QB MET 102 - HD22 ASN 29 21.62 +/- 5.92 0.531% * 0.0340% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.773, support = 3.38, residual support = 57.4: HA ALA 65 - HD22 ASN 29 3.97 +/- 1.17 44.262% * 43.4157% (0.70 3.85 36.83) = 55.804% kept HA ASN 29 - HD22 ASN 29 4.42 +/- 0.49 33.874% * 41.5765% (0.88 2.95 90.21) = 40.898% kept HA LYS+ 66 - HD22 ASN 29 7.64 +/- 1.18 7.309% * 10.3199% (0.87 0.74 0.02) = 2.191% kept HA SER 95 - HD22 ASN 29 18.93 +/- 8.76 9.469% * 3.9426% (0.36 0.68 0.02) = 1.084% kept HB2 SER 67 - HD22 ASN 29 10.49 +/- 1.37 2.707% * 0.1481% (0.46 0.02 0.02) = 0.012% HA LYS+ 69 - HD22 ASN 29 13.45 +/- 1.20 1.091% * 0.2716% (0.85 0.02 0.02) = 0.009% HA ASP- 75 - HD22 ASN 29 18.73 +/- 1.54 0.376% * 0.1707% (0.53 0.02 0.02) = 0.002% HA VAL 4 - HD22 ASN 29 15.50 +/- 1.21 0.678% * 0.0493% (0.15 0.02 0.02) = 0.001% HA ASP- 55 - HD22 ASN 29 22.90 +/- 1.91 0.233% * 0.1056% (0.33 0.02 0.02) = 0.001% Distance limit 4.69 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 = 0.751, support = 9.28, residual support = 105.6: HA1 GLY 64 - HD22 ASN 29 2.75 +/- 0.62 63.746% * 93.4625% (0.76 9.47 108.15) = 97.680% kept QB SER 95 - HD22 ASN 29 16.27 +/- 8.43 24.871% * 5.6654% (0.36 1.21 0.02) = 2.310% kept HA1 GLY 108 - HD22 ASN 29 35.77 +/-10.37 3.947% * 0.0450% (0.17 0.02 0.02) = 0.003% HA LEU 31 - HD22 ASN 29 9.14 +/- 0.82 2.682% * 0.0507% (0.20 0.02 7.34) = 0.002% HB3 SER 67 - HD22 ASN 29 9.83 +/- 1.47 3.602% * 0.0351% (0.14 0.02 0.02) = 0.002% QB SER 103 - HD22 ASN 29 23.61 +/- 5.80 0.255% * 0.2231% (0.86 0.02 0.02) = 0.001% HB THR 41 - HD22 ASN 29 17.41 +/- 1.53 0.369% * 0.0936% (0.36 0.02 0.02) = 0.001% HD2 PRO 17 - HD22 ASN 29 24.44 +/- 2.11 0.137% * 0.2271% (0.87 0.02 0.02) = 0.001% HA VAL 39 - HD22 ASN 29 19.37 +/- 0.87 0.252% * 0.0776% (0.30 0.02 0.02) = 0.000% QB SER 113 - HD22 ASN 29 42.69 +/-11.60 0.139% * 0.1198% (0.46 0.02 0.02) = 0.000% Distance limit 4.54 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 = 0.605, support = 4.4, residual support = 41.3: QB ALA 65 - HD22 ASN 29 4.12 +/- 0.65 63.641% * 73.6353% (0.64 4.52 36.83) = 92.168% kept HG LEU 28 - HD22 ASN 29 6.87 +/- 0.54 17.333% * 19.2786% (0.22 3.45 111.42) = 6.572% kept HG3 LYS+ 66 - HD22 ASN 29 8.41 +/- 1.22 11.057% * 5.6588% (0.30 0.74 0.02) = 1.231% kept HB3 LYS+ 58 - HD22 ASN 29 15.83 +/- 2.17 1.641% * 0.3995% (0.78 0.02 0.02) = 0.013% HB2 ARG+ 74 - HD22 ASN 29 18.67 +/- 1.75 0.761% * 0.4474% (0.87 0.02 0.02) = 0.007% QG2 THR 10 - HD22 ASN 29 13.52 +/- 1.74 2.080% * 0.0858% (0.17 0.02 0.02) = 0.004% HG2 LYS+ 58 - HD22 ASN 29 16.32 +/- 2.37 1.654% * 0.0998% (0.20 0.02 0.02) = 0.003% QB ALA 13 - HD22 ASN 29 16.93 +/- 2.18 1.740% * 0.0692% (0.14 0.02 0.02) = 0.002% QG LYS+ 119 - HD22 ASN 29 58.84 +/-13.33 0.092% * 0.3256% (0.64 0.02 0.02) = 0.001% Distance limit 5.13 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 = 6.32, residual support = 90.2: T HN ASN 29 - HD22 ASN 29 2.88 +/- 0.74 100.000% *100.0000% (0.64 10.00 6.32 90.21) = 100.000% kept Distance limit 5.46 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 = 9.48, residual support = 108.2: HA2 GLY 64 - HD22 ASN 29 3.53 +/- 0.60 100.000% *100.0000% (0.87 9.48 108.15) = 100.000% kept Distance limit 5.21 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 = 0.866, support = 5.42, residual support = 91.3: HN GLY 64 - HD22 ASN 29 4.61 +/- 0.83 45.029% * 66.5299% (0.87 1.00 6.03 108.15) = 83.344% kept HN LEU 31 - HD22 ASN 29 6.44 +/- 0.84 19.647% * 28.1425% (0.86 1.00 2.58 7.34) = 15.382% kept T HN MET 96 - HD22 ASN 29 18.67 +/- 9.23 19.477% * 2.0543% (0.81 10.00 0.02 0.02) = 1.113% kept HN GLY 108 - HD22 ASN 29 34.80 +/-10.42 10.404% * 0.1930% (0.76 1.00 0.02 0.02) = 0.056% T HN LYS+ 99 - HD22 ASN 29 20.66 +/- 6.80 0.986% * 1.9304% (0.76 10.00 0.02 0.02) = 0.053% T HN TYR 107 - HD22 ASN 29 32.34 +/- 9.33 2.347% * 0.6187% (0.24 10.00 0.02 0.02) = 0.040% HN GLY 86 - HD22 ASN 29 17.68 +/- 2.34 0.945% * 0.2206% (0.87 1.00 0.02 0.02) = 0.006% HN GLY 87 - HD22 ASN 29 18.31 +/- 2.25 0.883% * 0.2220% (0.87 1.00 0.02 0.02) = 0.005% HN ARG+ 115 - HD22 ASN 29 52.73 +/-13.62 0.145% * 0.0495% (0.20 1.00 0.02 0.02) = 0.000% HN SER 113 - HD22 ASN 29 47.45 +/-12.36 0.136% * 0.0390% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1163 (2.63, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.209, support = 5.91, residual support = 15.8: HB3 ASP- 6 - HN GLY 76 4.16 +/- 0.66 75.037% * 57.8461% (0.15 6.36 17.16) = 91.881% kept QB MET 102 - HN GLY 76 25.22 +/- 9.21 9.746% * 38.6307% (0.86 0.76 0.13) = 7.969% kept QB ASP- 105 - HN GLY 76 30.14 +/- 9.98 3.225% * 0.6295% (0.53 0.02 0.02) = 0.043% HB3 ASP- 70 - HN GLY 76 15.82 +/- 0.89 1.881% * 1.0017% (0.84 0.02 0.02) = 0.040% QE LYS+ 99 - HN GLY 76 23.72 +/- 7.74 7.344% * 0.2054% (0.17 0.02 0.02) = 0.032% HE3 LYS+ 32 - HN GLY 76 18.65 +/- 1.97 1.202% * 1.0288% (0.87 0.02 0.02) = 0.026% QB ASN 29 - HN GLY 76 17.71 +/- 1.32 1.301% * 0.2311% (0.19 0.02 0.02) = 0.006% QB ASP- 112 - HN GLY 76 44.70 +/-13.81 0.264% * 0.4267% (0.36 0.02 0.02) = 0.002% Distance limit 4.08 A violated in 1 structures by 0.29 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 = 3.96, residual support = 20.9: O HA2 GLY 76 - HN GLY 76 2.37 +/- 0.19 97.680% * 99.6545% (0.87 10.0 3.96 20.91) = 99.998% kept HD3 PRO 23 - HN GLY 76 10.96 +/- 0.52 1.099% * 0.0994% (0.87 1.0 0.02 0.02) = 0.001% HB3 SER 27 - HN GLY 76 17.48 +/- 0.89 0.261% * 0.0762% (0.67 1.0 0.02 0.02) = 0.000% QA GLY 86 - HN GLY 76 23.25 +/- 0.89 0.110% * 0.0832% (0.73 1.0 0.02 0.02) = 0.000% HA GLU- 36 - HN GLY 76 18.16 +/- 1.37 0.249% * 0.0248% (0.22 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 76 18.07 +/- 1.89 0.255% * 0.0222% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLY 76 18.52 +/- 1.13 0.218% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% QA GLY 87 - HN GLY 76 22.58 +/- 1.89 0.127% * 0.0222% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.63 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 = 4.11, residual support = 20.9: O HA1 GLY 76 - HN GLY 76 2.85 +/- 0.18 94.581% * 99.5212% (0.87 10.0 4.11 20.91) = 99.997% kept HA THR 2 - HN GLY 76 13.92 +/- 0.69 0.853% * 0.0997% (0.87 1.0 0.02 0.02) = 0.001% HB THR 2 - HN GLY 76 15.38 +/- 0.77 0.634% * 0.0645% (0.57 1.0 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLY 76 26.34 +/- 7.29 0.622% * 0.0645% (0.57 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HN GLY 76 10.34 +/- 0.76 2.141% * 0.0135% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 92 - HN GLY 76 24.98 +/- 3.93 0.182% * 0.0645% (0.57 1.0 0.02 0.02) = 0.000% HA THR 85 - HN GLY 76 26.06 +/- 0.90 0.129% * 0.0865% (0.76 1.0 0.02 0.02) = 0.000% HA ALA 116 - HN GLY 76 60.86 +/-17.50 0.253% * 0.0197% (0.17 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 76 20.51 +/- 1.28 0.270% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% HB THR 85 - HN GLY 76 25.15 +/- 1.07 0.145% * 0.0308% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 76 23.39 +/- 1.70 0.190% * 0.0175% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.82 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 = 5.43, residual support = 25.3: O HA ASP- 75 - HN GLY 76 2.29 +/- 0.03 97.119% * 99.5173% (0.87 10.0 5.43 25.33) = 99.998% kept HA LYS+ 69 - HN GLY 76 10.53 +/- 1.36 1.149% * 0.0839% (0.73 1.0 0.02 0.02) = 0.001% HA ASP- 55 - HN GLY 76 12.11 +/- 1.42 0.838% * 0.0871% (0.76 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HN GLY 76 17.79 +/- 0.97 0.212% * 0.0767% (0.67 1.0 0.02 0.02) = 0.000% HA ASN 29 - HN GLY 76 18.40 +/- 1.61 0.206% * 0.0690% (0.60 1.0 0.02 0.02) = 0.000% HA SER 95 - HN GLY 76 24.90 +/- 5.28 0.110% * 0.0900% (0.78 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN GLY 76 18.37 +/- 0.64 0.190% * 0.0450% (0.39 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN GLY 76 19.26 +/- 1.60 0.177% * 0.0310% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.20 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 = 9.11, residual support = 31.5: QD2 LEU 7 - HN GLY 76 2.85 +/- 0.72 95.019% * 99.4207% (0.73 9.11 31.53) = 99.989% kept QD2 LEU 28 - HN GLY 76 13.09 +/- 1.64 2.180% * 0.2344% (0.78 0.02 0.02) = 0.005% QD2 LEU 61 - HN GLY 76 14.99 +/- 1.86 1.442% * 0.1898% (0.63 0.02 0.02) = 0.003% QG2 THR 10 - HN GLY 76 13.02 +/- 0.84 1.358% * 0.1551% (0.52 0.02 0.02) = 0.002% Distance limit 4.43 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 = 0.866, support = 6.38, residual support = 33.4: T HN TYR 77 - HN GLY 76 2.43 +/- 0.20 83.183% * 51.3467% (0.87 10.00 6.46 34.88) = 84.530% kept T HN ASP- 75 - HN GLY 76 4.32 +/- 0.30 16.092% * 48.5719% (0.83 10.00 5.97 25.33) = 15.469% kept HE21 GLN 56 - HN GLY 76 16.11 +/- 1.71 0.336% * 0.0429% (0.73 1.00 0.02 0.02) = 0.000% HN PHE 16 - HN GLY 76 16.79 +/- 1.48 0.284% * 0.0114% (0.19 1.00 0.02 0.02) = 0.000% HD21 ASN 88 - HN GLY 76 23.22 +/- 1.84 0.105% * 0.0270% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 5.96, residual support = 31.4: HA LEU 7 - HN GLY 76 4.34 +/- 0.57 92.022% * 95.4007% (0.83 5.97 31.53) = 99.685% kept HA PHE 51 - HN GLY 76 11.15 +/- 0.63 6.070% * 4.5472% (0.70 0.34 0.02) = 0.313% kept HA THR 11 - HN GLY 76 16.59 +/- 0.98 1.909% * 0.0521% (0.13 0.02 0.02) = 0.001% Distance limit 4.75 A violated in 0 structures by 0.07 A, kept. Peak 1171 (3.32, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.823, support = 3.52, residual support = 26.9: QB TYR 77 - HN GLY 76 4.16 +/- 0.32 65.080% * 39.0801% (0.87 3.50 34.88) = 73.078% kept HD2 ARG+ 74 - HN GLY 76 7.39 +/- 0.95 13.211% * 39.5604% (0.87 3.54 5.07) = 15.017% kept HA ARG+ 74 - HN GLY 76 6.27 +/- 0.37 19.515% * 21.2148% (0.46 3.61 5.07) = 11.896% kept HB2 HIS 80 - HN GLY 76 13.11 +/- 0.41 2.194% * 0.1447% (0.57 0.02 0.02) = 0.009% Distance limit 5.05 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 = 5.04, residual support = 17.2: HB2 ASP- 6 - HN GLY 76 4.23 +/- 0.86 97.450% * 99.4459% (0.87 5.04 17.16) = 99.993% kept QB ASN 88 - HN GLY 76 21.46 +/- 1.67 1.066% * 0.3904% (0.86 0.02 0.02) = 0.004% HG2 GLU- 36 - HN GLY 76 18.53 +/- 1.53 1.484% * 0.1637% (0.36 0.02 0.02) = 0.003% Distance limit 4.65 A violated in 0 structures by 0.15 A, kept. Peak 1173 (4.48, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.614, support = 0.02, residual support = 0.0292: HA ALA 13 - HN GLY 76 20.95 +/- 1.65 15.169% * 23.9974% (0.81 0.02 0.02) = 24.711% kept HA ASP- 44 - HN GLY 76 21.59 +/- 1.94 14.015% * 25.0880% (0.84 0.02 0.02) = 23.868% kept HA THR 62 - HN GLY 76 19.81 +/- 2.09 19.031% * 16.8170% (0.57 0.02 0.02) = 21.726% kept HA THR 14 - HN GLY 76 19.01 +/- 1.66 20.297% * 8.0236% (0.27 0.02 0.02) = 11.055% kept HA MET 102 - HN GLY 76 28.88 +/- 9.61 14.574% * 8.8675% (0.30 0.02 0.13) = 8.773% kept HA ASP- 90 - HN GLY 76 25.12 +/- 2.08 8.438% * 12.6537% (0.43 0.02 0.02) = 7.248% kept HA MET 96 - HN GLY 76 25.70 +/- 4.84 8.475% * 4.5527% (0.15 0.02 0.02) = 2.619% kept Distance limit 5.11 A violated in 20 structures by 9.26 A, eliminated. Peak unassigned. Peak 1174 (1.65, 9.25, 110.90 ppm): 13 chemical-shift based assignments, quality = 0.85, support = 5.39, residual support = 31.5: HG LEU 7 - HN GLY 76 3.85 +/- 0.52 61.501% * 40.5036% (0.84 4.86 31.53) = 70.455% kept HB2 LEU 7 - HN GLY 76 5.97 +/- 0.31 17.988% * 57.6996% (0.87 6.70 31.53) = 29.356% kept HB VAL 73 - HN GLY 76 8.17 +/- 0.84 8.105% * 0.6153% (0.15 0.41 0.02) = 0.141% kept QD LYS+ 99 - HN GLY 76 23.62 +/- 7.33 4.361% * 0.1442% (0.73 0.02 0.02) = 0.018% HB3 LYS+ 58 - HN GLY 76 11.29 +/- 0.78 2.842% * 0.2210% (0.13 0.18 0.02) = 0.018% HG2 LYS+ 34 - HN GLY 76 13.83 +/- 0.74 1.506% * 0.0648% (0.33 0.02 0.02) = 0.003% QB LYS+ 118 - HN GLY 76 58.80 +/-16.57 0.489% * 0.1594% (0.81 0.02 0.02) = 0.002% HB2 ARG+ 47 - HN GLY 76 17.76 +/- 1.12 0.716% * 0.0977% (0.49 0.02 0.02) = 0.002% HD3 LYS+ 34 - HN GLY 76 14.95 +/- 1.48 1.219% * 0.0533% (0.27 0.02 0.02) = 0.002% QD LYS+ 92 - HN GLY 76 23.20 +/- 4.26 0.462% * 0.1254% (0.63 0.02 0.02) = 0.002% HD3 LYS+ 33 - HN GLY 76 19.41 +/- 1.80 0.604% * 0.0342% (0.17 0.02 0.02) = 0.001% QD LYS+ 119 - HN GLY 76 62.87 +/-15.84 0.125% * 0.1497% (0.76 0.02 0.02) = 0.001% QD LYS+ 120 - HN GLY 76 66.59 +/-16.22 0.080% * 0.1319% (0.67 0.02 0.02) = 0.000% Distance limit 5.38 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 = 4.12, residual support = 34.8: QD TYR 77 - HN GLY 76 4.26 +/- 0.77 78.256% * 98.5252% (0.57 4.12 34.88) = 99.848% kept QD TYR 22 - HN GLY 76 7.41 +/- 0.53 18.160% * 0.5916% (0.70 0.02 0.02) = 0.139% kept HN GLY 59 - HN GLY 76 13.48 +/- 0.82 2.887% * 0.1842% (0.22 0.02 0.02) = 0.007% HD22 ASN 88 - HN GLY 76 22.53 +/- 1.97 0.697% * 0.6989% (0.83 0.02 0.02) = 0.006% 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 = 6.13, residual support = 14.6: QD TYR 5 - HN GLY 76 4.69 +/- 0.56 90.280% * 90.5782% (0.84 6.19 14.75) = 98.893% kept QD PHE 51 - HN GLY 76 10.48 +/- 0.65 9.720% * 9.4218% (0.84 0.64 0.02) = 1.107% kept Distance limit 5.50 A violated in 0 structures by 0.02 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 = 0.776, support = 5.4, residual support = 41.0: T HN THR 85 - HN GLY 86 2.42 +/- 0.22 75.013% * 64.7494% (0.81 10.00 5.58 44.67) = 89.670% kept T HN VAL 84 - HN GLY 86 4.15 +/- 0.31 16.091% * 34.7543% (0.44 10.00 3.85 9.00) = 10.324% kept HN VAL 82 - HN GLY 86 7.92 +/- 0.43 2.316% * 0.0408% (0.51 1.00 0.02 0.02) = 0.002% T HN THR 85 - HN GLY 64 15.19 +/- 1.78 0.351% * 0.2494% (0.31 10.00 0.02 0.02) = 0.002% T HN VAL 84 - HN GLY 64 13.54 +/- 1.59 0.486% * 0.1339% (0.17 10.00 0.02 0.02) = 0.001% HN LEU 61 - HN GLY 64 6.84 +/- 1.07 4.446% * 0.0074% (0.09 1.00 0.02 0.02) = 0.001% HN LEU 61 - HN GLY 86 13.56 +/- 1.41 0.495% * 0.0193% (0.24 1.00 0.02 0.02) = 0.000% HN VAL 82 - HN GLY 64 13.06 +/- 1.40 0.519% * 0.0157% (0.20 1.00 0.02 0.02) = 0.000% HN MET 1 - HN GLY 64 17.56 +/- 2.01 0.246% * 0.0083% (0.10 1.00 0.02 0.02) = 0.000% HN MET 1 - HN GLY 86 31.13 +/- 1.27 0.038% * 0.0216% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.82 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 = 4.82, residual support = 19.3: HB3 ASP- 63 - HN GLY 64 3.14 +/- 0.93 70.596% * 90.1816% (0.37 4.85 19.39) = 99.410% kept HB3 ASP- 30 - HN GLY 64 8.97 +/- 0.85 4.432% * 7.0143% (0.38 0.37 0.02) = 0.485% kept QB MET 96 - HN GLY 64 16.43 +/- 7.54 17.278% * 0.1826% (0.18 0.02 0.02) = 0.049% QB MET 96 - HN GLY 86 15.15 +/- 5.27 4.635% * 0.4741% (0.47 0.02 0.02) = 0.034% HB3 ASP- 63 - HN GLY 86 17.58 +/- 1.61 0.620% * 0.9653% (0.97 0.02 0.02) = 0.009% HB3 ASP- 30 - HN GLY 86 18.94 +/- 1.29 0.492% * 0.9739% (0.98 0.02 0.02) = 0.007% QB ASP- 15 - HN GLY 86 13.54 +/- 2.01 1.566% * 0.1503% (0.15 0.02 0.02) = 0.004% QB ASP- 15 - HN GLY 64 21.30 +/- 1.84 0.382% * 0.0579% (0.06 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.03 A, kept. Peak 1182 (3.52, 8.18, 110.89 ppm): 2 chemical-shift based assignments, quality = 0.368, support = 3.68, residual support = 20.9: O HA2 GLY 64 - HN GLY 64 2.56 +/- 0.25 99.628% * 99.7410% (0.37 10.0 3.68 20.88) = 99.999% kept HA2 GLY 64 - HN GLY 86 17.22 +/- 1.78 0.372% * 0.2590% (0.96 1.0 0.02 0.02) = 0.001% Distance limit 3.52 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 = 0.374, support = 4.83, residual support = 19.3: HB2 ASP- 63 - HN GLY 64 2.75 +/- 0.83 75.414% * 85.5964% (0.37 4.85 19.39) = 99.462% kept HB2 ASP- 30 - HN GLY 64 8.91 +/- 0.75 4.356% * 6.5988% (0.37 0.37 0.02) = 0.443% kept HB2 ASP- 70 - HN GLY 64 8.19 +/- 1.13 4.594% * 0.3529% (0.37 0.02 0.02) = 0.025% HE3 LYS+ 33 - HN GLY 64 9.92 +/- 1.66 4.084% * 0.2145% (0.23 0.02 0.02) = 0.013% HE3 LYS+ 33 - HN GLY 86 13.83 +/- 2.76 1.297% * 0.5570% (0.59 0.02 0.02) = 0.011% HB3 PHE 16 - HN GLY 86 17.26 +/- 1.99 0.672% * 0.8862% (0.94 0.02 0.02) = 0.009% HB2 ASP- 63 - HN GLY 86 17.90 +/- 1.64 0.445% * 0.9162% (0.97 0.02 0.02) = 0.006% HB2 ASP- 30 - HN GLY 86 18.84 +/- 1.01 0.385% * 0.9162% (0.97 0.02 0.02) = 0.005% HE2 LYS+ 33 - HN GLY 86 14.39 +/- 2.85 1.175% * 0.2553% (0.27 0.02 0.02) = 0.005% HE3 LYS+ 58 - HN GLY 64 13.18 +/- 3.63 2.942% * 0.0983% (0.10 0.02 0.02) = 0.004% HE2 LYS+ 33 - HN GLY 64 10.80 +/- 1.84 2.824% * 0.0983% (0.10 0.02 0.02) = 0.004% HD3 ARG+ 74 - HN GLY 64 16.93 +/- 2.24 0.580% * 0.3265% (0.35 0.02 0.02) = 0.003% HB2 ASP- 70 - HN GLY 86 23.86 +/- 1.64 0.186% * 0.9162% (0.97 0.02 0.02) = 0.003% HD3 ARG+ 74 - HN GLY 86 27.07 +/- 1.69 0.138% * 0.8477% (0.90 0.02 0.02) = 0.002% HB2 ASP- 54 - HN GLY 86 26.46 +/- 1.98 0.137% * 0.5940% (0.63 0.02 0.02) = 0.001% HB2 ASP- 54 - HN GLY 64 21.28 +/- 3.09 0.312% * 0.2288% (0.24 0.02 0.02) = 0.001% HE3 LYS+ 58 - HN GLY 86 22.39 +/- 1.87 0.269% * 0.2553% (0.27 0.02 0.02) = 0.001% HB3 PHE 16 - HN GLY 64 24.46 +/- 1.34 0.192% * 0.3413% (0.36 0.02 0.02) = 0.001% Distance limit 4.54 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 = 5.15, residual support = 44.7: QG2 THR 85 - HN GLY 86 2.50 +/- 0.57 77.373% * 99.0248% (0.90 5.16 44.67) = 99.962% kept HB3 LEU 61 - HN GLY 64 6.09 +/- 1.18 12.788% * 0.1037% (0.24 0.02 0.02) = 0.017% QG2 THR 10 - HN GLY 86 7.95 +/- 1.18 4.212% * 0.2457% (0.58 0.02 0.02) = 0.014% HB3 LEU 61 - HN GLY 86 13.55 +/- 2.72 0.818% * 0.2692% (0.63 0.02 0.02) = 0.003% QG2 THR 85 - HN GLY 64 14.34 +/- 1.96 0.708% * 0.1479% (0.35 0.02 0.02) = 0.001% QG2 THR 10 - HN GLY 64 12.40 +/- 1.69 1.043% * 0.0946% (0.22 0.02 0.02) = 0.001% HG LEU 31 - HN GLY 64 8.93 +/- 1.04 2.650% * 0.0317% (0.07 0.02 0.02) = 0.001% HG LEU 31 - HN GLY 86 16.65 +/- 1.30 0.408% * 0.0823% (0.19 0.02 0.02) = 0.000% Distance limit 4.47 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 = 0.909, support = 3.83, residual support = 8.69: QG1 VAL 84 - HN GLY 86 4.34 +/- 0.56 23.311% * 41.0930% (0.90 3.62 9.00) = 52.105% kept QG2 VAL 84 - HN GLY 86 4.85 +/- 0.30 15.506% * 52.7066% (0.97 4.32 9.00) = 44.453% kept HG LEU 71 - HN GLY 64 5.61 +/- 1.61 16.123% * 3.1860% (0.34 0.75 0.02) = 2.794% kept QD2 LEU 61 - HN GLY 64 6.08 +/- 1.53 13.636% * 0.5669% (0.08 0.54 0.02) = 0.420% kept QG2 VAL 39 - HN GLY 86 9.60 +/- 2.95 4.679% * 0.2374% (0.94 0.02 0.02) = 0.060% QG2 THR 10 - HN GLY 86 7.95 +/- 1.18 5.269% * 0.1728% (0.69 0.02 0.02) = 0.050% QG2 ILE 9 - HN GLY 86 12.04 +/- 1.53 1.346% * 0.2327% (0.92 0.02 0.02) = 0.017% QG2 ILE 79 - HN GLY 86 12.29 +/- 0.64 0.987% * 0.2411% (0.96 0.02 0.02) = 0.013% QD1 ILE 9 - HN GLY 86 13.15 +/- 1.87 1.057% * 0.2134% (0.85 0.02 0.02) = 0.012% QG2 ILE 79 - HN GLY 64 10.12 +/- 1.19 2.220% * 0.0929% (0.37 0.02 0.02) = 0.011% QG2 VAL 84 - HN GLY 64 9.79 +/- 1.37 2.034% * 0.0939% (0.37 0.02 0.02) = 0.010% QD1 LEU 68 - HN GLY 64 9.13 +/- 1.14 2.673% * 0.0575% (0.23 0.02 0.02) = 0.008% QG1 VAL 84 - HN GLY 64 10.37 +/- 1.50 1.729% * 0.0875% (0.35 0.02 0.02) = 0.008% QD2 LEU 37 - HN GLY 86 13.68 +/- 1.55 0.869% * 0.1294% (0.51 0.02 0.02) = 0.006% QD2 LEU 61 - HN GLY 86 11.41 +/- 2.73 1.762% * 0.0548% (0.22 0.02 0.02) = 0.005% QG2 ILE 9 - HN GLY 64 13.78 +/- 1.95 0.868% * 0.0896% (0.36 0.02 0.02) = 0.004% QD1 ILE 9 - HN GLY 64 14.02 +/- 1.81 0.934% * 0.0822% (0.33 0.02 0.02) = 0.004% QG2 THR 10 - HN GLY 64 12.40 +/- 1.69 0.986% * 0.0666% (0.26 0.02 0.02) = 0.004% QG2 VAL 39 - HN GLY 64 15.79 +/- 1.85 0.585% * 0.0914% (0.36 0.02 0.02) = 0.003% QD1 LEU 68 - HN GLY 86 17.34 +/- 1.09 0.354% * 0.1492% (0.59 0.02 0.02) = 0.003% HG LEU 71 - HN GLY 86 20.19 +/- 1.86 0.220% * 0.2206% (0.87 0.02 0.02) = 0.003% QD1 LEU 50 - HN GLY 64 10.31 +/- 1.42 1.977% * 0.0236% (0.09 0.02 0.02) = 0.003% QD2 LEU 37 - HN GLY 64 15.80 +/- 1.49 0.526% * 0.0498% (0.20 0.02 0.02) = 0.001% QD1 LEU 50 - HN GLY 86 17.25 +/- 0.64 0.348% * 0.0613% (0.24 0.02 0.02) = 0.001% Distance limit 4.73 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 = 0.202, support = 3.53, residual support = 117.3: HG LEU 28 - HN GLY 64 4.83 +/- 0.85 34.411% * 61.6011% (0.26 3.55 165.92) = 62.798% kept QB ALA 65 - HN GLY 64 3.97 +/- 0.55 49.327% * 25.0247% (0.10 3.56 35.71) = 36.569% kept HB3 LYS+ 58 - HN GLY 64 12.51 +/- 2.41 2.418% * 6.9632% (0.31 0.33 0.02) = 0.499% kept QG2 THR 10 - HN GLY 86 7.95 +/- 1.18 7.581% * 0.2782% (0.21 0.02 0.02) = 0.062% HG LEU 28 - HN GLY 86 15.59 +/- 1.41 0.820% * 0.9015% (0.67 0.02 0.02) = 0.022% HB3 LYS+ 58 - HN GLY 86 20.09 +/- 1.06 0.379% * 1.0987% (0.82 0.02 0.02) = 0.012% HB2 ARG+ 74 - HN GLY 64 16.44 +/- 1.79 0.823% * 0.3863% (0.29 0.02 0.02) = 0.009% QB ALA 65 - HN GLY 86 17.30 +/- 1.54 0.628% * 0.3649% (0.27 0.02 0.02) = 0.007% QG2 THR 10 - HN GLY 64 12.40 +/- 1.69 1.952% * 0.1072% (0.08 0.02 0.02) = 0.006% HB2 ARG+ 74 - HN GLY 86 24.98 +/- 1.67 0.193% * 1.0030% (0.75 0.02 0.02) = 0.006% HB3 LEU 7 - HN GLY 86 19.42 +/- 1.08 0.408% * 0.3272% (0.24 0.02 0.02) = 0.004% HB3 LEU 7 - HN GLY 64 15.51 +/- 1.29 0.978% * 0.1260% (0.09 0.02 0.02) = 0.004% QG LYS+ 119 - HN GLY 86 56.24 +/-11.63 0.027% * 1.3124% (0.98 0.02 0.02) = 0.001% QG LYS+ 119 - HN GLY 64 59.10 +/-13.08 0.056% * 0.5055% (0.38 0.02 0.02) = 0.001% Distance limit 4.44 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 = 0.362, support = 6.93, residual support = 165.9: QD1 LEU 28 - HN GLY 64 2.70 +/- 0.79 98.222% * 99.2561% (0.36 6.93 165.92) = 99.986% kept QD1 LEU 28 - HN GLY 86 12.89 +/- 1.55 1.778% * 0.7439% (0.94 0.02 0.02) = 0.014% Distance limit 4.28 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 = 0.359, support = 5.75, residual support = 35.0: T HN ALA 65 - HN GLY 64 2.90 +/- 0.75 74.787% * 90.9576% (0.36 10.00 5.86 35.71) = 97.932% kept HD21 ASN 12 - HN GLY 86 6.01 +/- 1.38 22.887% * 6.2338% (0.55 1.00 0.88 2.24) = 2.054% kept T HN ALA 65 - HN GLY 86 19.13 +/- 1.61 0.365% * 2.3616% (0.92 10.00 0.02 0.02) = 0.012% HN ALA 24 - HN GLY 64 14.07 +/- 1.23 0.834% * 0.0660% (0.26 1.00 0.02 0.02) = 0.001% HD21 ASN 12 - HN GLY 64 16.58 +/- 1.85 0.617% * 0.0544% (0.21 1.00 0.02 0.02) = 0.000% HN ALA 24 - HN GLY 86 25.26 +/- 0.94 0.143% * 0.1715% (0.67 1.00 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 64 37.11 +/-10.55 0.278% * 0.0431% (0.17 1.00 0.02 0.02) = 0.000% HN LYS+ 109 - HN GLY 86 33.90 +/- 9.60 0.089% * 0.1119% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.01 A, kept. Peak 1193 (6.63, 7.44, 110.47 ppm): 1 chemical-shift based assignment, quality = 0.784, support = 2.91, residual support = 180.0: O T HE22 GLN 49 - HE21 GLN 49 1.73 +/- 0.00 100.000% *100.0000% (0.78 10.0 10.00 2.91 179.95) = 100.000% kept Distance limit 2.73 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 = 0.761, support = 4.49, residual support = 176.7: O HG3 GLN 49 - HE21 GLN 49 3.23 +/- 0.60 61.104% * 93.9513% (0.77 10.0 4.54 179.95) = 98.130% kept HG3 GLU- 60 - HE21 GLN 49 6.13 +/- 2.25 23.338% * 4.5463% (0.36 1.0 2.04 6.98) = 1.814% kept HB ILE 79 - HE21 GLN 49 9.77 +/- 0.90 2.874% * 0.9431% (0.65 1.0 0.24 3.82) = 0.046% QB MET 18 - HE21 GLN 49 12.09 +/- 1.68 2.069% * 0.0917% (0.75 1.0 0.02 0.02) = 0.003% HG3 MET 46 - HE21 GLN 49 9.65 +/- 1.77 3.465% * 0.0276% (0.23 1.0 0.02 0.02) = 0.002% QG MET 96 - HE21 GLN 49 17.62 +/- 3.63 0.868% * 0.0993% (0.81 1.0 0.02 0.02) = 0.001% HB VAL 97 - HE21 GLN 49 18.58 +/- 4.16 0.740% * 0.0984% (0.81 1.0 0.02 0.02) = 0.001% HB2 GLN 56 - HE21 GLN 49 10.19 +/- 1.13 2.466% * 0.0197% (0.16 1.0 0.02 0.02) = 0.001% QB LYS+ 99 - HE21 GLN 49 17.83 +/- 4.45 0.587% * 0.0795% (0.65 1.0 0.02 0.02) = 0.001% HB2 LEU 31 - HE21 GLN 49 13.81 +/- 1.56 1.037% * 0.0174% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 38 - HE21 GLN 49 15.92 +/- 2.06 0.774% * 0.0174% (0.14 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HE21 GLN 49 16.16 +/- 1.58 0.587% * 0.0221% (0.18 1.0 0.02 0.02) = 0.000% HB VAL 114 - HE21 GLN 49 51.29 +/-13.14 0.091% * 0.0862% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 1195 (2.23, 7.44, 110.47 ppm): 5 chemical-shift based assignments, quality = 0.729, support = 4.11, residual support = 179.9: O HG2 GLN 49 - HE21 GLN 49 3.52 +/- 0.61 87.878% * 99.6874% (0.73 10.0 4.11 179.95) = 99.987% kept HG2 MET 46 - HE21 GLN 49 8.91 +/- 1.62 7.163% * 0.0964% (0.70 1.0 0.02 0.02) = 0.008% QG GLU- 94 - HE21 GLN 49 14.92 +/- 3.86 3.236% * 0.1090% (0.80 1.0 0.02 0.02) = 0.004% HG2 PRO 23 - HE21 GLN 49 19.79 +/- 1.47 0.580% * 0.0764% (0.56 1.0 0.02 0.02) = 0.001% HG3 GLU- 36 - HE21 GLN 49 16.21 +/- 2.70 1.143% * 0.0309% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.707, support = 1.96, residual support = 28.0: QD1 LEU 57 - HE21 GLN 49 4.02 +/- 0.94 38.667% * 39.7856% (0.81 2.00 44.02) = 54.611% kept QG1 VAL 82 - HE21 GLN 49 4.58 +/- 1.64 33.304% * 31.1440% (0.59 2.16 9.85) = 36.820% kept QG2 THR 10 - HE21 GLN 49 5.45 +/- 1.53 19.572% * 6.3846% (0.28 0.95 4.46) = 4.436% kept QD1 ILE 79 - HE21 GLN 49 7.83 +/- 1.08 6.538% * 16.3381% (0.81 0.82 3.82) = 3.792% kept QG2 VAL 73 - HE21 GLN 49 10.99 +/- 1.27 1.588% * 5.9499% (0.81 0.30 0.02) = 0.335% kept QG2 VAL 4 - HE21 GLN 49 18.47 +/- 1.05 0.331% * 0.3979% (0.81 0.02 0.02) = 0.005% Distance limit 4.42 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 = 4.98, residual support = 44.0: QD2 LEU 57 - HE21 GLN 49 3.99 +/- 0.65 100.000% *100.0000% (0.56 4.98 44.02) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.09 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 = 0.6, support = 4.68, residual support = 171.5: HB3 GLN 49 - HE21 GLN 49 3.26 +/- 0.91 48.172% * 70.0982% (0.62 4.88 179.95) = 94.305% kept HB2 LEU 57 - HE21 GLN 49 5.89 +/- 1.03 14.790% * 9.6239% (0.28 1.50 44.02) = 3.975% kept HB3 LYS+ 58 - HE21 GLN 49 9.69 +/- 1.04 2.378% * 13.3106% (0.25 2.28 0.02) = 0.884% kept HG2 ARG+ 47 - HE21 GLN 49 5.48 +/- 1.42 15.333% * 1.0654% (0.18 0.25 3.26) = 0.456% kept QD LYS+ 58 - HE21 GLN 49 10.69 +/- 1.06 1.709% * 4.0999% (0.16 1.10 0.02) = 0.196% kept HB2 ARG+ 47 - HE21 GLN 49 5.64 +/- 1.38 14.066% * 0.4134% (0.13 0.14 3.26) = 0.162% kept QD LYS+ 66 - HE21 GLN 49 13.97 +/- 1.87 0.867% * 0.3012% (0.65 0.02 0.02) = 0.007% HB VAL 73 - HE21 GLN 49 13.40 +/- 1.12 0.941% * 0.1979% (0.43 0.02 0.02) = 0.005% HB3 LEU 37 - HE21 GLN 49 19.27 +/- 2.00 0.321% * 0.3687% (0.80 0.02 0.02) = 0.003% HD3 LYS+ 33 - HE21 GLN 49 16.67 +/- 1.98 0.473% * 0.1831% (0.40 0.02 0.02) = 0.002% HD3 LYS+ 34 - HE21 GLN 49 17.19 +/- 2.14 0.445% * 0.1283% (0.28 0.02 0.02) = 0.002% HG2 LYS+ 34 - HE21 GLN 49 16.90 +/- 1.82 0.471% * 0.1046% (0.23 0.02 0.02) = 0.001% QB ARG+ 115 - HE21 GLN 49 48.50 +/-11.97 0.035% * 0.1046% (0.23 0.02 0.02) = 0.000% Distance limit 4.99 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 = 0.687, support = 2.17, residual support = 7.3: QB GLU- 60 - HE21 GLN 49 4.52 +/- 2.23 41.351% * 60.5029% (0.77 2.31 6.98) = 82.382% kept HB VAL 82 - HE21 GLN 49 5.58 +/- 2.12 30.807% * 15.5288% (0.28 1.64 9.85) = 15.753% kept HB2 LYS+ 58 - HE21 GLN 49 10.56 +/- 1.55 2.235% * 20.0757% (0.59 1.00 0.02) = 1.478% kept QB GLU- 89 - HE21 GLN 49 8.67 +/- 3.15 14.699% * 0.4441% (0.65 0.02 0.02) = 0.215% kept QB LYS+ 32 - HE21 GLN 49 10.60 +/- 2.42 2.475% * 0.9632% (0.28 0.10 0.02) = 0.078% QB GLU- 98 - HE21 GLN 49 16.44 +/- 4.49 1.714% * 0.5352% (0.78 0.02 0.02) = 0.030% HG3 PRO 17 - HE21 GLN 49 12.46 +/- 3.24 3.175% * 0.2082% (0.30 0.02 0.02) = 0.022% QB GLU- 101 - HE21 GLN 49 20.23 +/- 6.18 1.408% * 0.3588% (0.53 0.02 0.02) = 0.017% HB VAL 39 - HE21 GLN 49 14.86 +/- 2.33 0.919% * 0.4811% (0.70 0.02 0.02) = 0.015% HB2 LYS+ 69 - HE21 GLN 49 18.72 +/- 1.58 0.388% * 0.5352% (0.78 0.02 0.02) = 0.007% HG3 GLU- 3 - HE21 GLN 49 21.59 +/- 1.09 0.256% * 0.2918% (0.43 0.02 0.02) = 0.002% HB3 LYS+ 33 - HE21 GLN 49 16.47 +/- 1.69 0.574% * 0.0751% (0.11 0.02 0.02) = 0.001% Distance limit 5.43 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 = 2.32, residual support = 6.97: HG2 GLU- 60 - HE21 GLN 49 6.50 +/- 2.27 82.796% * 99.4510% (0.25 2.32 6.98) = 99.885% kept HB3 ASP- 55 - HE21 GLN 49 13.95 +/- 1.41 17.204% * 0.5490% (0.16 0.02 0.02) = 0.115% kept Distance limit 5.50 A violated in 8 structures by 1.43 A, kept. Peak 1205 (7.43, 6.64, 110.46 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 2.91, residual support = 180.0: O HE21 GLN 49 - HE22 GLN 49 1.73 +/- 0.00 99.897% * 99.8442% (0.88 10.0 2.91 179.95) = 100.000% kept HN MET 26 - HE22 GLN 49 18.21 +/- 1.58 0.095% * 0.0618% (0.54 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HE22 GLN 49 61.59 +/-13.56 0.008% * 0.0940% (0.83 1.0 0.02 0.02) = 0.000% Distance limit 2.78 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 = 0.821, support = 4.49, residual support = 177.5: O HG3 GLN 49 - HE22 GLN 49 3.29 +/- 0.66 55.046% * 96.4908% (0.83 10.0 4.54 179.95) = 98.593% kept HG3 GLU- 60 - HE22 GLN 49 5.73 +/- 2.28 26.688% * 2.8084% (0.44 1.0 1.10 6.98) = 1.391% kept HB ILE 79 - HE22 GLN 49 10.11 +/- 1.08 2.426% * 0.0873% (0.75 1.0 0.02 3.82) = 0.004% HG3 MET 46 - HE22 GLN 49 9.65 +/- 1.84 4.936% * 0.0323% (0.28 1.0 0.02 0.02) = 0.003% QB MET 18 - HE22 GLN 49 12.55 +/- 1.95 1.551% * 0.0989% (0.85 1.0 0.02 0.02) = 0.003% QG MET 96 - HE22 GLN 49 17.64 +/- 3.70 0.890% * 0.1043% (0.89 1.0 0.02 0.02) = 0.002% HB VAL 97 - HE22 GLN 49 18.61 +/- 3.99 0.562% * 0.1043% (0.89 1.0 0.02 0.02) = 0.001% QB LYS+ 99 - HE22 GLN 49 17.82 +/- 4.29 0.658% * 0.0873% (0.75 1.0 0.02 0.02) = 0.001% HB2 GLN 56 - HE22 GLN 49 10.29 +/- 1.41 2.565% * 0.0183% (0.16 1.0 0.02 0.02) = 0.001% HB ILE 9 - HE22 GLN 49 11.02 +/- 2.30 2.237% * 0.0161% (0.14 1.0 0.02 0.02) = 0.001% HB3 LYS+ 34 - HE22 GLN 49 16.26 +/- 1.60 0.573% * 0.0261% (0.22 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HE22 GLN 49 13.83 +/- 1.37 0.886% * 0.0161% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 38 - HE22 GLN 49 16.22 +/- 2.02 0.877% * 0.0161% (0.14 1.0 0.02 0.02) = 0.000% HB VAL 114 - HE22 GLN 49 51.50 +/-13.09 0.106% * 0.0937% (0.80 1.0 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.728, support = 4.11, residual support = 179.6: O HG2 GLN 49 - HE22 GLN 49 3.66 +/- 0.36 43.485% * 95.3932% (0.75 10.0 4.11 179.95) = 96.532% kept HB2 GLN 49 - HE22 GLN 49 3.75 +/- 1.06 42.089% * 3.3359% (0.12 1.0 4.32 179.95) = 3.267% kept HG2 MET 46 - HE22 GLN 49 8.95 +/- 1.96 7.462% * 1.0623% (0.83 1.0 0.20 0.02) = 0.184% kept QG GLU- 94 - HE22 GLN 49 14.87 +/- 4.11 5.772% * 0.1140% (0.89 1.0 0.02 0.02) = 0.015% HG3 GLU- 36 - HE22 GLN 49 16.27 +/- 2.68 0.890% * 0.0254% (0.20 1.0 0.02 0.02) = 0.001% HG2 PRO 23 - HE22 GLN 49 19.90 +/- 1.41 0.301% * 0.0693% (0.54 1.0 0.02 0.02) = 0.000% Distance limit 4.59 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 = 5.25, residual support = 44.0: QD2 LEU 57 - HE22 GLN 49 3.92 +/- 0.93 100.000% *100.0000% (0.68 5.25 44.02) = 100.000% kept Distance limit 4.55 A violated in 0 structures by 0.16 A, kept. Peak 1210 (0.70, 6.64, 110.46 ppm): 6 chemical-shift based assignments, quality = 0.813, support = 2.17, residual support = 26.3: QD1 LEU 57 - HE22 GLN 49 3.81 +/- 1.17 43.550% * 37.2765% (0.85 2.00 44.02) = 48.766% kept QG1 VAL 82 - HE22 GLN 49 4.46 +/- 2.00 36.376% * 43.4343% (0.80 2.46 9.85) = 47.462% kept QG2 THR 10 - HE22 GLN 49 5.73 +/- 1.34 13.252% * 6.1039% (0.29 0.95 4.46) = 2.430% kept QD1 ILE 79 - HE22 GLN 49 7.99 +/- 1.09 5.204% * 7.1126% (0.85 0.38 3.82) = 1.112% kept QG2 VAL 73 - HE22 GLN 49 11.12 +/- 1.22 1.323% * 5.6999% (0.86 0.30 0.02) = 0.226% kept QG2 VAL 4 - HE22 GLN 49 18.64 +/- 1.05 0.295% * 0.3728% (0.85 0.02 0.02) = 0.003% Distance limit 4.52 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 = 0.869, support = 4.6, residual support = 168.2: HB3 GLN 49 - HE22 GLN 49 3.22 +/- 0.81 53.385% * 64.3531% (0.89 4.88 179.95) = 92.061% kept HB2 LEU 57 - HE22 GLN 49 5.89 +/- 1.21 14.385% * 14.4058% (0.65 1.50 44.02) = 5.553% kept HG2 ARG+ 47 - HE22 GLN 49 5.23 +/- 1.59 24.440% * 1.9051% (0.51 0.25 3.26) = 1.248% kept HB3 LYS+ 58 - HE22 GLN 49 9.66 +/- 1.30 2.497% * 10.7999% (0.32 2.28 0.02) = 0.723% kept QD LYS+ 58 - HE22 GLN 49 10.66 +/- 1.23 1.960% * 7.6744% (0.47 1.10 0.02) = 0.403% kept QD LYS+ 66 - HE22 GLN 49 13.69 +/- 2.08 0.984% * 0.2645% (0.90 0.02 0.02) = 0.007% HB3 LEU 37 - HE22 GLN 49 19.44 +/- 2.02 0.352% * 0.2372% (0.80 0.02 0.02) = 0.002% HG3 LYS+ 34 - HE22 GLN 49 16.76 +/- 2.21 0.564% * 0.0902% (0.31 0.02 0.02) = 0.001% HB VAL 73 - HE22 GLN 49 13.47 +/- 1.44 0.841% * 0.0523% (0.18 0.02 0.02) = 0.001% HD3 LYS+ 33 - HE22 GLN 49 16.54 +/- 2.18 0.498% * 0.0463% (0.16 0.02 0.02) = 0.001% QB ARG+ 115 - HE22 GLN 49 48.72 +/-11.91 0.094% * 0.1711% (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 = 0.637, support = 1.11, residual support = 7.44: QB GLU- 60 - HE22 GLN 49 4.33 +/- 2.04 45.197% * 43.2083% (0.78 0.98 6.98) = 72.926% kept HB VAL 82 - HE22 GLN 49 5.74 +/- 2.46 33.387% * 19.1554% (0.22 1.52 9.85) = 23.882% kept HB2 LYS+ 58 - HE22 GLN 49 10.50 +/- 1.60 2.249% * 30.6552% (0.54 1.00 0.02) = 2.575% kept QB GLU- 89 - HE22 GLN 49 8.86 +/- 3.16 10.180% * 0.9082% (0.80 0.02 0.02) = 0.345% kept QB LYS+ 32 - HE22 GLN 49 10.61 +/- 2.41 2.105% * 1.2856% (0.22 0.10 0.02) = 0.101% kept QB GLU- 98 - HE22 GLN 49 16.40 +/- 4.51 2.011% * 1.0104% (0.89 0.02 0.02) = 0.076% QB GLU- 101 - HE22 GLN 49 20.27 +/- 6.08 1.052% * 0.7739% (0.68 0.02 0.02) = 0.030% HG3 PRO 17 - HE22 GLN 49 13.08 +/- 3.26 2.228% * 0.2816% (0.25 0.02 0.02) = 0.023% HB VAL 39 - HE22 GLN 49 15.10 +/- 2.35 0.644% * 0.9579% (0.85 0.02 0.02) = 0.023% HB2 LYS+ 69 - HE22 GLN 49 18.68 +/- 1.56 0.308% * 0.9082% (0.80 0.02 0.02) = 0.010% HG3 GLU- 3 - HE22 GLN 49 21.72 +/- 1.24 0.198% * 0.6551% (0.58 0.02 0.02) = 0.005% HB3 LYS+ 33 - HE22 GLN 49 16.41 +/- 1.71 0.440% * 0.2004% (0.18 0.02 0.02) = 0.003% 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 = 4.35, residual support = 18.7: O HA TYR 107 - HN GLY 108 2.46 +/- 0.24 92.233% * 99.5549% (0.86 10.0 4.35 18.66) = 99.993% kept HA SER 113 - HN GLY 108 16.95 +/- 3.08 4.612% * 0.0978% (0.85 1.0 0.02 0.02) = 0.005% HA GLN 56 - HN GLY 108 39.30 +/-13.69 1.890% * 0.0565% (0.49 1.0 0.02 0.02) = 0.001% HA SER 103 - HN GLY 108 14.96 +/- 1.18 0.568% * 0.0998% (0.86 1.0 0.02 0.02) = 0.001% HA TYR 77 - HN GLY 108 39.14 +/-13.64 0.343% * 0.0410% (0.35 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN GLY 108 36.76 +/-11.27 0.216% * 0.0605% (0.52 1.0 0.02 0.02) = 0.000% HB THR 42 - HN GLY 108 32.18 +/- 8.49 0.138% * 0.0895% (0.77 1.0 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.746, support = 0.02, residual support = 0.02: HA GLN 49 - HN GLY 108 35.44 +/-10.71 47.698% * 85.0687% (0.86 0.02 0.02) = 83.860% kept HA ASN 12 - HN GLY 108 33.40 +/- 8.23 52.302% * 14.9313% (0.15 0.02 0.02) = 16.140% kept Distance limit 4.04 A violated in 20 structures by 25.40 A, eliminated. Peak unassigned. Peak 1231 (8.42, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.862, support = 6.6, residual support = 42.8: T HN ALA 13 - HN THR 14 2.18 +/- 0.36 99.474% * 99.2256% (0.86 10.00 6.60 42.78) = 99.999% kept T HN ARG+ 110 - HN THR 14 39.29 +/- 9.33 0.038% * 0.6236% (0.54 10.00 0.02 0.02) = 0.000% HN SER 95 - HN THR 14 17.95 +/- 2.74 0.231% * 0.1008% (0.88 1.00 0.02 0.02) = 0.000% HN GLU- 98 - HN THR 14 18.70 +/- 4.28 0.257% * 0.0500% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.834, support = 5.35, residual support = 40.7: QB ALA 13 - HN THR 14 3.00 +/- 0.43 63.089% * 88.0708% (0.88 5.42 42.78) = 94.373% kept QG2 THR 10 - HN THR 14 4.59 +/- 1.43 31.605% * 10.4573% (0.14 4.16 5.54) = 5.614% kept HG13 ILE 9 - HN THR 14 9.60 +/- 1.49 2.683% * 0.1245% (0.34 0.02 0.02) = 0.006% HG2 ARG+ 78 - HN THR 14 11.89 +/- 1.74 1.302% * 0.0922% (0.25 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN THR 14 17.36 +/- 1.18 0.356% * 0.3230% (0.87 0.02 0.02) = 0.002% HG2 LYS+ 58 - HN THR 14 18.44 +/- 1.22 0.293% * 0.3317% (0.89 0.02 0.02) = 0.002% HG3 LYS+ 66 - HN THR 14 22.28 +/- 2.06 0.184% * 0.3202% (0.86 0.02 0.02) = 0.001% QB ALA 65 - HN THR 14 19.47 +/- 1.47 0.262% * 0.2146% (0.58 0.02 0.02) = 0.001% HB2 ARG+ 74 - HN THR 14 20.22 +/- 1.30 0.225% * 0.0657% (0.18 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.765, support = 4.0, residual support = 39.2: O HA THR 14 - HN THR 14 2.93 +/- 0.02 43.917% * 60.3364% (0.88 10.0 3.78 40.95) = 71.543% kept O HA ALA 13 - HN THR 14 3.42 +/- 0.25 28.572% * 25.3061% (0.37 10.0 4.11 42.78) = 19.522% kept HB THR 11 - HN THR 14 4.27 +/- 1.04 23.482% * 14.0876% (0.75 1.0 5.48 17.74) = 8.931% kept HA ASP- 90 - HN THR 14 12.24 +/- 2.52 1.006% * 0.0534% (0.78 1.0 0.02 0.02) = 0.001% HA THR 41 - HN THR 14 11.96 +/- 2.76 1.542% * 0.0253% (0.37 1.0 0.02 0.02) = 0.001% HA ASP- 93 - HN THR 14 15.70 +/- 2.36 0.352% * 0.0582% (0.85 1.0 0.02 0.02) = 0.001% HA MET 96 - HN THR 14 19.76 +/- 4.08 0.254% * 0.0610% (0.89 1.0 0.02 0.02) = 0.000% HA THR 62 - HN THR 14 17.41 +/- 2.49 0.258% * 0.0447% (0.65 1.0 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 14 13.49 +/- 1.31 0.488% * 0.0083% (0.12 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN THR 14 20.91 +/- 1.35 0.129% * 0.0190% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.769, support = 4.54, residual support = 28.1: QG2 THR 14 - HN THR 14 3.15 +/- 0.65 46.081% * 42.3709% (0.89 4.30 40.95) = 58.384% kept QG2 THR 10 - HN THR 14 4.59 +/- 1.43 24.277% * 36.1104% (0.78 4.16 5.54) = 26.214% kept QG2 THR 11 - HN THR 14 4.18 +/- 0.68 24.940% * 20.6257% (0.30 6.09 17.74) = 15.382% kept HB3 LYS+ 20 - HN THR 14 12.10 +/- 1.67 1.188% * 0.1948% (0.88 0.02 0.02) = 0.007% HG3 ARG+ 78 - HN THR 14 11.59 +/- 1.69 1.196% * 0.1880% (0.85 0.02 0.02) = 0.007% HG3 LYS+ 20 - HN THR 14 11.77 +/- 1.52 1.214% * 0.0891% (0.40 0.02 0.02) = 0.003% HB3 LEU 68 - HN THR 14 19.57 +/- 0.90 0.222% * 0.1880% (0.85 0.02 0.02) = 0.001% QG2 THR 2 - HN THR 14 23.54 +/- 1.59 0.133% * 0.1983% (0.89 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN THR 14 14.50 +/- 3.58 0.750% * 0.0348% (0.16 0.02 0.02) = 0.001% Distance limit 3.54 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 12.83 +/- 1.02 100.000% *100.0000% (0.88 0.02 0.02) = 100.000% kept Distance limit 4.75 A violated in 20 structures by 8.08 A, eliminated. Peak unassigned. Peak 1237 (4.18, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.683, support = 4.69, residual support = 40.8: O HB THR 14 - HN THR 14 2.99 +/- 0.55 83.940% * 96.1906% (0.68 10.0 4.71 40.95) = 99.650% kept HA GLU- 89 - HN THR 14 9.78 +/- 3.22 8.533% * 3.2463% (0.75 1.0 0.62 0.02) = 0.342% kept HA LEU 37 - HN THR 14 12.94 +/- 2.74 2.011% * 0.1051% (0.75 1.0 0.02 0.02) = 0.003% HA VAL 84 - HN THR 14 10.77 +/- 1.10 2.725% * 0.0713% (0.51 1.0 0.02 0.02) = 0.002% HA THR 85 - HN THR 14 13.33 +/- 0.94 1.258% * 0.0962% (0.68 1.0 0.02 0.02) = 0.001% HA GLU- 98 - HN THR 14 18.93 +/- 4.34 0.961% * 0.0814% (0.58 1.0 0.02 0.02) = 0.001% HA1 GLY 76 - HN THR 14 19.33 +/- 1.22 0.404% * 0.0613% (0.44 1.0 0.02 0.02) = 0.000% HA THR 2 - HN THR 14 27.18 +/- 1.71 0.149% * 0.0564% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN THR 14 61.34 +/-13.21 0.019% * 0.0914% (0.65 1.0 0.02 0.02) = 0.000% Distance limit 4.31 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 = 0.779, support = 0.02, residual support = 0.02: HB THR 42 - HN THR 14 11.15 +/- 3.02 39.264% * 14.8265% (0.82 0.02 0.02) = 44.044% kept HA GLN 56 - HN THR 14 16.82 +/- 2.20 15.993% * 15.7434% (0.88 0.02 0.02) = 19.049% kept HA1 GLY 59 - HN THR 14 18.07 +/- 1.58 12.797% * 15.9193% (0.89 0.02 0.02) = 15.413% kept HA SER 103 - HN THR 14 24.44 +/- 6.77 8.934% * 11.0327% (0.61 0.02 0.02) = 7.457% kept HA ASP- 30 - HN THR 14 18.03 +/- 2.35 11.152% * 7.2008% (0.40 0.02 0.02) = 6.076% kept HA TYR 107 - HN THR 14 32.94 +/- 8.66 4.314% * 10.3902% (0.58 0.02 0.02) = 3.391% kept HA ASP- 70 - HN THR 14 24.09 +/- 1.77 4.670% * 8.4503% (0.47 0.02 0.02) = 2.986% kept HA SER 113 - HN THR 14 48.36 +/-10.55 1.148% * 12.8610% (0.72 0.02 0.02) = 1.117% kept HA ARG+ 110 - HN THR 14 40.32 +/- 9.16 1.728% * 3.5758% (0.20 0.02 0.02) = 0.468% kept Distance limit 5.50 A violated in 17 structures by 4.72 A, eliminated. Peak unassigned. Peak 1240 (8.03, 7.32, 110.15 ppm): 5 chemical-shift based assignments, quality = 0.714, support = 0.02, residual support = 0.02: HN ASP- 44 - HN THR 14 12.13 +/- 1.67 51.502% * 39.0937% (0.82 0.02 0.02) = 65.762% kept HN LYS+ 92 - HN THR 14 14.41 +/- 2.56 34.804% * 25.6864% (0.54 0.02 0.02) = 29.199% kept HN ALA 24 - HN THR 14 22.15 +/- 1.33 8.808% * 9.4285% (0.20 0.02 0.02) = 2.713% kept HN LYS+ 109 - HN THR 14 36.43 +/- 9.21 3.351% * 17.4105% (0.37 0.02 0.02) = 1.906% kept HN VAL 114 - HN THR 14 50.00 +/-11.13 1.535% * 8.3809% (0.18 0.02 0.02) = 0.420% kept Distance limit 5.31 A violated in 20 structures by 5.73 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 7.72 +/- 1.02 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 5.36 A violated in 16 structures by 2.36 A, eliminated. Peak unassigned. Peak 1244 (0.97, 7.32, 110.15 ppm): 5 chemical-shift based assignments, quality = 0.869, support = 4.15, residual support = 5.52: QG2 THR 10 - HN THR 14 4.59 +/- 1.43 61.344% * 98.8773% (0.87 4.16 5.54) = 99.782% kept QG2 VAL 43 - HN THR 14 10.00 +/- 2.00 15.400% * 0.4620% (0.85 0.02 0.02) = 0.117% kept QG2 THR 41 - HN THR 14 9.46 +/- 3.06 19.751% * 0.2765% (0.51 0.02 0.02) = 0.090% HG LEU 57 - HN THR 14 15.27 +/- 1.91 2.534% * 0.2008% (0.37 0.02 0.02) = 0.008% HG3 ARG+ 74 - HN THR 14 22.04 +/- 1.54 0.972% * 0.1833% (0.34 0.02 0.02) = 0.003% Distance limit 5.48 A violated in 0 structures by 0.22 A, kept. Peak 1245 (4.54, 7.71, 110.13 ppm): 8 chemical-shift based assignments, quality = 0.538, support = 3.65, residual support = 37.1: O HA THR 41 - HN THR 42 3.14 +/- 0.30 78.211% * 92.1163% (0.54 10.0 3.67 37.32) = 99.454% kept HA SER 45 - HN THR 42 8.02 +/- 0.83 5.620% * 5.5712% (0.85 1.0 0.76 6.33) = 0.432% kept HB THR 10 - HN THR 42 10.98 +/- 2.66 3.968% * 1.7442% (0.54 1.0 0.38 0.02) = 0.096% HA PHE 91 - HN THR 42 16.08 +/- 4.54 4.879% * 0.1489% (0.87 1.0 0.02 0.02) = 0.010% HA TYR 100 - HN THR 42 19.01 +/- 6.51 1.527% * 0.1317% (0.77 1.0 0.02 0.02) = 0.003% HA LYS+ 20 - HN THR 42 14.18 +/- 2.29 1.395% * 0.1437% (0.84 1.0 0.02 0.02) = 0.003% HB THR 11 - HN THR 42 10.53 +/- 2.66 4.005% * 0.0338% (0.20 1.0 0.02 0.02) = 0.002% HA PRO 23 - HN THR 42 19.44 +/- 1.81 0.397% * 0.1103% (0.64 1.0 0.02 0.02) = 0.001% Distance limit 3.16 A violated in 0 structures by 0.11 A, kept. Peak 1246 (1.19, 7.71, 110.13 ppm): 7 chemical-shift based assignments, quality = 0.815, support = 5.1, residual support = 27.6: QG2 THR 42 - HN THR 42 3.30 +/- 0.29 85.490% * 89.1007% (0.82 5.16 28.04) = 98.554% kept QG2 THR 10 - HN THR 42 8.71 +/- 1.65 11.197% * 9.8926% (0.63 0.74 0.02) = 1.433% kept HG13 ILE 48 - HN THR 42 11.91 +/- 1.39 2.216% * 0.3734% (0.88 0.02 0.02) = 0.011% QG LYS+ 118 - HN THR 42 53.91 +/-13.61 0.154% * 0.3356% (0.79 0.02 0.02) = 0.001% HB3 LEU 57 - HN THR 42 20.87 +/- 1.15 0.361% * 0.1404% (0.33 0.02 0.02) = 0.001% QG2 THR 111 - HN THR 42 34.19 +/- 9.11 0.346% * 0.0833% (0.20 0.02 0.02) = 0.000% HG2 ARG+ 74 - HN THR 42 24.70 +/- 1.62 0.235% * 0.0741% (0.18 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.11 A, kept. Peak 1247 (3.87, 7.71, 110.13 ppm): 12 chemical-shift based assignments, quality = 0.864, support = 3.34, residual support = 30.7: HB THR 41 - HN THR 42 3.77 +/- 0.65 51.696% * 50.8897% (0.89 3.67 37.32) = 80.802% kept HA VAL 39 - HN THR 42 6.75 +/- 1.28 15.560% * 30.7734% (0.88 2.24 2.43) = 14.707% kept HB3 SER 45 - HN THR 42 7.66 +/- 1.20 7.629% * 10.7211% (0.64 1.06 6.33) = 2.512% kept HA LYS+ 33 - HN THR 42 7.37 +/- 1.35 10.699% * 3.1198% (0.20 1.01 0.02) = 1.025% kept HA VAL 38 - HN THR 42 8.06 +/- 1.47 9.131% * 3.2984% (0.16 1.36 0.02) = 0.925% kept QB SER 95 - HN THR 42 16.45 +/- 4.87 1.715% * 0.2774% (0.89 0.02 0.02) = 0.015% HA LEU 68 - HN THR 42 18.81 +/- 1.16 0.508% * 0.2014% (0.64 0.02 0.02) = 0.003% HB3 SER 67 - HN THR 42 21.93 +/- 1.85 0.344% * 0.2317% (0.74 0.02 0.02) = 0.002% HD2 PRO 17 - HN THR 42 17.26 +/- 1.85 0.762% * 0.1041% (0.33 0.02 0.02) = 0.002% HA1 GLY 108 - HN THR 42 33.40 +/- 9.58 0.290% * 0.2488% (0.79 0.02 0.02) = 0.002% QB SER 103 - HN THR 42 20.59 +/- 5.78 0.815% * 0.0856% (0.27 0.02 0.02) = 0.002% HA1 GLY 64 - HN THR 42 15.87 +/- 1.44 0.853% * 0.0486% (0.16 0.02 0.02) = 0.001% Distance limit 3.58 A violated in 0 structures by 0.26 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 = 0.717, support = 4.41, residual support = 40.6: QG2 THR 41 - HN THR 42 2.78 +/- 0.97 61.376% * 39.8603% (0.61 4.68 37.32) = 59.671% kept QG2 VAL 43 - HN THR 42 4.63 +/- 0.75 31.161% * 51.0226% (0.88 4.15 47.20) = 38.780% kept QG2 THR 10 - HN THR 42 8.71 +/- 1.65 7.076% * 8.9716% (0.86 0.74 0.02) = 1.548% kept HG LEU 57 - HN THR 42 19.90 +/- 1.17 0.251% * 0.0766% (0.27 0.02 0.02) = 0.000% HG3 ARG+ 74 - HN THR 42 24.87 +/- 1.71 0.136% * 0.0690% (0.25 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 1250 (4.08, 7.71, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.469, support = 3.09, residual support = 4.07: HA1 GLY 40 - HN THR 42 5.04 +/- 1.25 57.365% * 49.6221% (0.25 4.32 2.52) = 59.270% kept HB2 SER 45 - HN THR 42 6.59 +/- 1.60 40.630% * 48.1147% (0.79 1.30 6.33) = 40.705% kept HA1 GLY 25 - HN THR 42 21.47 +/- 1.37 0.680% * 0.8252% (0.88 0.02 0.02) = 0.012% HB THR 106 - HN THR 42 28.57 +/- 9.02 0.652% * 0.5016% (0.54 0.02 0.02) = 0.007% HA THR 106 - HN THR 42 28.60 +/- 8.58 0.613% * 0.4682% (0.50 0.02 0.02) = 0.006% HA LYS+ 120 - HN THR 42 65.35 +/-15.29 0.060% * 0.4682% (0.50 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.19 A, kept. Peak 1251 (8.90, 7.71, 110.13 ppm): 2 chemical-shift based assignments, quality = 0.794, support = 4.98, residual support = 47.2: HN VAL 43 - HN THR 42 3.22 +/- 0.95 98.916% * 99.8474% (0.79 4.98 47.20) = 99.998% kept HN LEU 7 - HN THR 42 16.66 +/- 1.91 1.084% * 0.1526% (0.30 0.02 0.02) = 0.002% Distance limit 4.68 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 = 0.329, support = 5.6, residual support = 36.7: HN THR 41 - HN THR 42 2.82 +/- 0.89 85.624% * 84.0999% (0.33 5.65 37.32) = 98.259% kept HN VAL 38 - HN THR 42 6.41 +/- 1.23 8.309% * 14.9239% (0.14 2.44 0.02) = 1.692% kept HN THR 14 - HN THR 42 10.65 +/- 2.41 4.252% * 0.7316% (0.82 0.02 0.02) = 0.042% HE1 HIS 80 - HN THR 42 14.35 +/- 1.75 1.814% * 0.2446% (0.27 0.02 0.02) = 0.006% Distance limit 4.75 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 = 0.528, support = 2.87, residual support = 2.46: QG2 VAL 39 - HN THR 42 4.13 +/- 1.99 37.927% * 50.3654% (0.57 3.07 2.43) = 76.021% kept QD2 LEU 37 - HN THR 42 6.38 +/- 1.18 17.795% * 18.3334% (0.18 3.65 4.72) = 12.984% kept QG2 THR 10 - HN THR 42 8.71 +/- 1.65 9.759% * 12.6623% (0.60 0.74 0.02) = 4.918% kept QG2 VAL 84 - HN THR 42 8.41 +/- 1.31 10.324% * 9.9030% (0.77 0.45 0.02) = 4.069% kept QG1 VAL 84 - HN THR 42 8.60 +/- 1.12 7.257% * 4.7290% (0.50 0.33 0.02) = 1.366% kept QG2 ILE 9 - HN THR 42 9.62 +/- 2.38 5.585% * 1.5937% (0.54 0.10 0.02) = 0.354% kept QD1 ILE 9 - HN THR 42 10.21 +/- 2.27 4.819% * 1.0478% (0.43 0.08 0.02) = 0.201% kept QG2 ILE 79 - HN THR 42 10.96 +/- 1.05 2.586% * 0.4548% (0.79 0.02 0.02) = 0.047% QD2 LEU 61 - HN THR 42 13.49 +/- 2.69 2.218% * 0.2871% (0.50 0.02 0.02) = 0.025% HG LEU 71 - HN THR 42 19.41 +/- 1.51 0.508% * 0.4970% (0.87 0.02 0.02) = 0.010% QD1 LEU 68 - HN THR 42 14.30 +/- 1.49 1.223% * 0.1264% (0.22 0.02 0.02) = 0.006% Distance limit 5.15 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 = 0.583, support = 4.74, residual support = 4.4: HB2 LEU 37 - HN THR 42 6.44 +/- 1.43 52.904% * 78.9741% (0.57 5.03 4.72) = 93.043% kept HD2 LYS+ 34 - HN THR 42 10.17 +/- 1.33 16.261% * 18.6785% (0.74 0.92 0.10) = 6.764% kept QD1 LEU 71 - HN THR 42 15.34 +/- 1.68 4.884% * 0.4858% (0.89 0.02 0.02) = 0.053% QB ARG+ 78 - HN THR 42 17.27 +/- 1.04 3.474% * 0.4815% (0.88 0.02 0.02) = 0.037% HD2 LYS+ 20 - HN THR 42 12.78 +/- 2.86 11.251% * 0.1351% (0.25 0.02 0.02) = 0.034% HB2 LEU 61 - HN THR 42 15.00 +/- 2.33 5.335% * 0.2178% (0.40 0.02 0.02) = 0.026% HB3 LEU 71 - HN THR 42 19.21 +/- 1.75 2.519% * 0.4214% (0.77 0.02 0.02) = 0.024% QB LYS+ 109 - HN THR 42 31.13 +/- 9.98 1.274% * 0.4847% (0.88 0.02 0.02) = 0.014% HB3 LYS+ 66 - HN THR 42 21.33 +/- 2.32 2.097% * 0.1211% (0.22 0.02 0.02) = 0.006% Distance limit 5.11 A violated in 7 structures by 1.39 A, kept. Peak 1259 (2.19, 7.71, 110.13 ppm): 12 chemical-shift based assignments, quality = 0.466, support = 6.76, residual support = 33.1: HB2 GLU- 36 - HN THR 42 4.56 +/- 1.36 40.166% * 45.5692% (0.50 5.82 33.20) = 50.435% kept HG3 GLU- 36 - HN THR 42 4.68 +/- 0.74 34.388% * 52.1287% (0.43 7.74 33.20) = 49.396% kept QG GLU- 98 - HN THR 42 15.42 +/- 6.30 8.120% * 0.2555% (0.82 0.02 0.02) = 0.057% QG GLU- 101 - HN THR 42 17.99 +/- 6.37 6.704% * 0.2671% (0.85 0.02 0.02) = 0.049% QG GLU- 89 - HN THR 42 12.20 +/- 1.92 3.491% * 0.2743% (0.88 0.02 0.02) = 0.026% HG3 GLU- 19 - HN THR 42 17.73 +/- 2.45 1.138% * 0.2762% (0.88 0.02 0.02) = 0.009% HB2 MET 26 - HN THR 42 16.73 +/- 1.33 0.948% * 0.2743% (0.88 0.02 0.02) = 0.007% HG LEU 68 - HN THR 42 17.37 +/- 1.92 0.902% * 0.2743% (0.88 0.02 0.02) = 0.007% HB ILE 48 - HN THR 42 13.06 +/- 1.37 2.074% * 0.0944% (0.30 0.02 0.02) = 0.005% HB2 LEU 68 - HN THR 42 18.82 +/- 1.61 0.636% * 0.2762% (0.88 0.02 0.02) = 0.005% HG2 GLU- 3 - HN THR 42 23.58 +/- 2.02 0.392% * 0.2671% (0.85 0.02 0.02) = 0.003% HG2 PRO 23 - HN THR 42 17.37 +/- 1.98 1.042% * 0.0427% (0.14 0.02 0.02) = 0.001% Distance limit 5.21 A violated in 0 structures by 0.04 A, kept. Peak 1260 (4.56, 8.35, 109.39 ppm): 7 chemical-shift based assignments, quality = 0.83, support = 4.06, residual support = 55.7: HB THR 10 - HN THR 11 3.64 +/- 0.57 85.458% * 99.1005% (0.83 4.06 55.68) = 99.979% kept HA SER 45 - HN THR 11 10.78 +/- 1.61 5.225% * 0.1024% (0.17 0.02 0.02) = 0.006% HA PHE 91 - HN THR 11 12.78 +/- 2.20 3.650% * 0.1157% (0.20 0.02 0.02) = 0.005% HA TYR 100 - HN THR 11 20.03 +/- 5.36 1.217% * 0.3309% (0.56 0.02 0.02) = 0.005% HA LYS+ 20 - HN THR 11 11.91 +/- 1.42 3.587% * 0.0902% (0.15 0.02 0.02) = 0.004% HA ASP- 105 - HN THR 11 27.90 +/- 8.53 0.749% * 0.1301% (0.22 0.02 0.02) = 0.001% HA ASP- 112 - HN THR 11 45.63 +/-10.36 0.115% * 0.1301% (0.22 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.55 A, kept. Peak 1261 (4.83, 8.35, 109.39 ppm): 5 chemical-shift based assignments, quality = 0.585, support = 4.05, residual support = 55.1: O HA THR 10 - HN THR 11 2.76 +/- 0.37 79.813% * 71.0956% (0.56 10.0 4.06 55.68) = 93.962% kept HA ASN 12 - HN THR 11 5.20 +/- 0.47 14.766% * 23.7739% (0.96 1.0 3.92 48.11) = 5.813% kept HA ILE 79 - HN THR 11 8.46 +/- 0.97 3.009% * 3.0414% (0.25 1.0 1.94 1.77) = 0.152% kept HA GLN 49 - HN THR 11 9.53 +/- 1.06 2.147% * 2.0722% (0.31 1.0 1.07 1.62) = 0.074% HA ASP- 54 - HN THR 11 19.40 +/- 1.54 0.265% * 0.0170% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.05 A, kept. Peak 1262 (1.09, 8.35, 109.39 ppm): 5 chemical-shift based assignments, quality = 0.862, support = 7.07, residual support = 51.6: QG2 THR 10 - HN THR 11 2.13 +/- 0.80 49.366% * 65.2585% (0.94 7.73 55.68) = 79.547% kept QG2 THR 11 - HN THR 11 2.94 +/- 0.58 23.356% * 27.4138% (0.56 5.42 38.34) = 15.810% kept QB ALA 81 - HN THR 11 3.58 +/- 1.30 26.452% * 7.1043% (0.56 1.40 27.55) = 4.640% kept HG3 LYS+ 32 - HN THR 11 11.76 +/- 3.15 0.382% * 0.1432% (0.80 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN THR 11 10.20 +/- 1.40 0.444% * 0.0801% (0.45 0.02 0.02) = 0.001% Distance limit 3.71 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 = 0.99, support = 5.57, residual support = 37.9: O HA THR 11 - HN THR 11 2.87 +/- 0.06 86.626% * 92.2588% (0.99 10.0 5.61 38.34) = 98.826% kept HA MET 46 - HN THR 11 6.64 +/- 1.36 12.325% * 7.6962% (0.83 1.0 1.99 0.02) = 1.173% kept HA PHE 51 - HN THR 11 12.92 +/- 1.07 1.049% * 0.0450% (0.48 1.0 0.02 0.02) = 0.001% Distance limit 3.78 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 = 0.602, support = 6.49, residual support = 16.2: HN THR 14 - HN THR 11 3.94 +/- 1.08 60.690% * 48.1384% (0.56 6.87 17.74) = 65.306% kept HE1 HIS 80 - HN THR 11 5.76 +/- 1.36 30.934% * 49.5478% (0.68 5.83 13.36) = 34.261% kept QE PHE 91 - HN THR 11 10.62 +/- 2.98 8.376% * 2.3138% (0.25 0.75 0.02) = 0.433% kept Distance limit 4.13 A violated in 0 structures by 0.13 A, kept. Peak 1266 (8.50, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 6.89, residual support = 47.8: HN ASN 12 - HN THR 11 4.23 +/- 0.19 94.063% * 88.2914% (0.99 6.92 48.11) = 99.388% kept HN GLU- 60 - HN THR 11 12.57 +/- 1.62 4.427% * 11.4726% (0.89 1.00 0.02) = 0.608% kept HN LEU 68 - HN THR 11 17.23 +/- 1.32 1.510% * 0.2360% (0.92 0.02 0.02) = 0.004% Distance limit 4.05 A violated in 0 structures by 0.19 A, kept. Peak 1268 (2.03, 8.35, 109.39 ppm): 13 chemical-shift based assignments, quality = 0.834, support = 3.0, residual support = 3.88: QB MET 18 - HN THR 11 6.87 +/- 1.73 20.362% * 36.1575% (0.99 3.33 6.46) = 47.571% kept HB ILE 79 - HN THR 11 8.22 +/- 1.16 11.181% * 31.3190% (0.99 2.88 1.77) = 22.625% kept HB ILE 9 - HN THR 11 6.34 +/- 0.90 20.640% * 13.5541% (0.34 3.63 1.80) = 18.076% kept HG3 GLU- 60 - HN THR 11 11.19 +/- 2.34 7.552% * 10.8793% (0.76 1.30 0.02) = 5.309% kept HG3 GLN 49 - HN THR 11 8.51 +/- 1.76 12.829% * 5.6456% (0.68 0.75 1.62) = 4.680% kept HG3 MET 46 - HN THR 11 6.67 +/- 1.39 18.096% * 1.4205% (0.56 0.23 0.02) = 1.661% kept QB LYS+ 99 - HN THR 11 16.88 +/- 5.02 1.780% * 0.2172% (0.99 0.02 0.02) = 0.025% QG MET 96 - HN THR 11 17.49 +/- 3.31 1.396% * 0.1901% (0.86 0.02 0.02) = 0.017% HB3 LYS+ 34 - HN THR 11 13.30 +/- 1.79 2.253% * 0.1067% (0.48 0.02 0.02) = 0.016% HB VAL 97 - HN THR 11 18.11 +/- 3.25 1.025% * 0.2023% (0.92 0.02 0.02) = 0.013% HB2 GLU- 19 - HN THR 11 13.25 +/- 1.27 1.893% * 0.0338% (0.15 0.02 0.02) = 0.004% QG MET 102 - HN THR 11 20.19 +/- 6.47 0.930% * 0.0547% (0.25 0.02 0.02) = 0.003% HB VAL 114 - HN THR 11 50.77 +/-11.80 0.061% * 0.2192% (0.99 0.02 0.02) = 0.001% Distance limit 4.96 A violated in 0 structures by 0.13 A, kept. Peak 1269 (1.20, 8.35, 109.39 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 7.71, residual support = 55.5: QG2 THR 10 - HN THR 11 2.13 +/- 0.80 90.786% * 91.7880% (0.69 7.73 55.68) = 99.737% kept HG13 ILE 48 - HN THR 11 9.72 +/- 1.38 2.743% * 7.6756% (0.83 0.54 0.02) = 0.252% kept QG2 THR 42 - HN THR 11 10.21 +/- 2.56 3.078% * 0.2222% (0.64 0.02 0.02) = 0.008% QG2 THR 85 - HN THR 11 9.90 +/- 1.22 2.132% * 0.0530% (0.15 0.02 0.02) = 0.001% HB3 LEU 57 - HN THR 11 12.57 +/- 1.96 1.179% * 0.0530% (0.15 0.02 0.02) = 0.001% QG LYS+ 118 - HN THR 11 55.51 +/-12.91 0.082% * 0.2083% (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 = 5.56, residual support = 55.7: T HN THR 10 - HN THR 11 4.16 +/- 0.65 95.653% * 99.8382% (0.83 10.00 5.57 55.68) = 99.993% kept T HN LYS+ 58 - HN THR 11 12.95 +/- 1.23 4.347% * 0.1618% (0.13 10.00 0.02 0.02) = 0.007% Distance limit 5.22 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 = 3.76, residual support = 13.4: HA HIS 80 - HN THR 11 4.59 +/- 0.79 100.000% *100.0000% (0.97 3.76 13.36) = 100.000% kept Distance limit 5.30 A violated in 0 structures by 0.05 A, kept. Peak 1272 (0.87, 8.35, 109.39 ppm): 11 chemical-shift based assignments, quality = 0.756, support = 7.47, residual support = 52.7: QG2 THR 10 - HN THR 11 2.13 +/- 0.80 57.693% * 77.2570% (0.79 7.73 55.68) = 94.453% kept QD1 ILE 9 - HN THR 11 6.17 +/- 1.57 13.631% * 9.5168% (0.25 3.03 1.80) = 2.749% kept QG2 ILE 9 - HN THR 11 5.40 +/- 1.12 16.130% * 7.3324% (0.17 3.32 1.80) = 2.506% kept QG2 VAL 38 - HN THR 11 8.37 +/- 2.93 6.335% * 1.7371% (0.48 0.28 0.13) = 0.233% kept QD1 LEU 50 - HN THR 11 11.79 +/- 1.19 0.652% * 3.3503% (0.86 0.31 0.02) = 0.046% QD1 LEU 7 - HN THR 11 10.16 +/- 0.80 0.937% * 0.2500% (0.99 0.02 0.02) = 0.005% QD2 LEU 37 - HN THR 11 11.80 +/- 1.62 0.798% * 0.1428% (0.56 0.02 0.02) = 0.002% QG2 VAL 39 - HN THR 11 7.96 +/- 2.72 2.342% * 0.0389% (0.15 0.02 3.66) = 0.002% QD1 LEU 68 - HN THR 11 12.49 +/- 1.74 0.525% * 0.1228% (0.48 0.02 0.02) = 0.001% QG1 VAL 84 - HN THR 11 9.31 +/- 1.11 0.937% * 0.0499% (0.20 0.02 0.02) = 0.001% QG1 VAL 114 - HN THR 11 42.13 +/- 9.86 0.020% * 0.2020% (0.80 0.02 0.02) = 0.000% Distance limit 4.84 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 = 0.584, support = 3.84, residual support = 5.99: QB ALA 13 - HN THR 11 5.23 +/- 0.74 48.276% * 22.2699% (0.25 5.54 11.49) = 44.775% kept HG13 ILE 9 - HN THR 11 7.63 +/- 1.50 22.791% * 40.9568% (0.89 2.84 1.80) = 38.875% kept HG12 ILE 79 - HN THR 11 10.08 +/- 1.17 9.220% * 21.4951% (0.60 2.20 1.77) = 8.254% kept HG2 ARG+ 78 - HN THR 11 9.52 +/- 1.64 13.017% * 14.8501% (0.96 0.96 0.02) = 8.051% kept HB3 LYS+ 58 - HN THR 11 14.14 +/- 1.14 2.781% * 0.3219% (0.99 0.02 0.02) = 0.037% HG2 LYS+ 58 - HN THR 11 15.20 +/- 1.15 2.183% * 0.0564% (0.17 0.02 0.02) = 0.005% HB2 LYS+ 21 - HN THR 11 15.98 +/- 1.35 1.731% * 0.0497% (0.15 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1274 (7.92, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.738, support = 0.02, residual support = 0.02: HN LYS+ 120 - HN THR 11 66.21 +/-14.08 40.075% * 77.2845% (0.94 0.02 0.02) = 69.468% kept HN TRP 117 - HN THR 11 58.03 +/-13.11 59.925% * 22.7155% (0.28 0.02 0.02) = 30.532% kept Distance limit 5.50 A violated in 20 structures by 48.98 A, eliminated. Peak unassigned. Peak 1275 (3.94, 8.19, 109.14 ppm): 7 chemical-shift based assignments, quality = 0.457, support = 1.22, residual support = 1.21: O QA GLY 87 - HN GLY 87 2.19 +/- 0.08 70.778% * 38.2582% (0.45 10.0 1.00 1.26) = 60.747% kept O QA GLY 86 - HN GLY 87 2.97 +/- 0.02 28.445% * 61.5119% (0.47 10.0 1.55 1.13) = 39.252% kept HA GLU- 36 - HN GLY 87 13.10 +/- 1.71 0.397% * 0.0795% (0.47 1.0 0.02 0.02) = 0.001% HA LEU 28 - HN GLY 87 17.06 +/- 1.42 0.160% * 0.0344% (0.20 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 87 21.89 +/- 1.65 0.075% * 0.0519% (0.31 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 87 25.59 +/- 1.47 0.046% * 0.0482% (0.28 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 87 19.90 +/- 1.58 0.100% * 0.0160% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.476, support = 2.38, residual support = 6.24: HA THR 85 - HN GLY 87 3.81 +/- 0.52 40.555% * 83.1945% (0.54 2.48 6.83) = 85.229% kept HA VAL 84 - HN GLY 87 3.89 +/- 0.83 42.174% * 13.7672% (0.12 1.84 2.88) = 14.667% kept HA LYS+ 92 - HN GLY 87 10.10 +/- 3.51 6.732% * 0.2075% (0.17 0.02 0.02) = 0.035% HA GLU- 89 - HN GLY 87 8.18 +/- 1.02 4.398% * 0.3014% (0.24 0.02 1.49) = 0.033% HA GLU- 98 - HN GLY 87 15.76 +/- 5.43 2.213% * 0.1869% (0.15 0.02 0.02) = 0.010% HA LYS+ 99 - HN GLY 87 16.43 +/- 5.40 1.971% * 0.2075% (0.17 0.02 0.02) = 0.010% HB THR 14 - HN GLY 87 13.28 +/- 1.33 1.025% * 0.2523% (0.20 0.02 0.02) = 0.007% HA LEU 37 - HN GLY 87 15.68 +/- 1.53 0.655% * 0.3014% (0.24 0.02 0.02) = 0.005% HA1 GLY 76 - HN GLY 87 26.42 +/- 1.25 0.123% * 0.5831% (0.47 0.02 0.02) = 0.002% HA THR 2 - HN GLY 87 31.14 +/- 1.86 0.073% * 0.5615% (0.45 0.02 0.02) = 0.001% HB THR 2 - HN GLY 87 33.85 +/- 1.94 0.058% * 0.2075% (0.17 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 87 58.20 +/-12.95 0.024% * 0.2293% (0.18 0.02 0.02) = 0.000% Distance limit 4.21 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 = 0.347, support = 2.99, residual support = 6.66: QG2 THR 85 - HN GLY 87 4.11 +/- 0.41 81.618% * 84.3625% (0.35 3.05 6.83) = 97.590% kept QG2 THR 10 - HN GLY 87 8.45 +/- 1.44 11.782% * 14.1088% (0.31 0.58 0.02) = 2.356% kept HB3 LEU 61 - HN GLY 87 13.64 +/- 2.94 3.898% * 0.7907% (0.50 0.02 0.02) = 0.044% HG LEU 31 - HN GLY 87 17.43 +/- 1.65 1.169% * 0.3840% (0.24 0.02 0.02) = 0.006% HG LEU 50 - HN GLY 87 19.96 +/- 1.25 0.755% * 0.2381% (0.15 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN GLY 87 20.02 +/- 1.55 0.777% * 0.1159% (0.07 0.02 0.02) = 0.001% Distance limit 5.33 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 = 0.487, support = 2.34, residual support = 2.78: QG1 VAL 84 - HN GLY 87 4.68 +/- 0.57 42.509% * 41.4004% (0.53 2.14 2.88) = 55.018% kept QG2 VAL 84 - HN GLY 87 5.25 +/- 0.64 30.777% * 43.1020% (0.43 2.76 2.88) = 41.470% kept QG2 THR 10 - HN GLY 87 8.45 +/- 1.44 9.850% * 8.2227% (0.39 0.58 0.02) = 2.532% kept QG2 VAL 39 - HN GLY 87 10.82 +/- 2.80 5.600% * 4.9626% (0.52 0.26 0.02) = 0.869% kept QG2 ILE 9 - HN GLY 87 12.77 +/- 1.56 2.503% * 0.3830% (0.53 0.02 0.02) = 0.030% QD1 ILE 9 - HN GLY 87 13.88 +/- 1.77 1.984% * 0.3907% (0.54 0.02 0.02) = 0.024% QG2 ILE 79 - HN GLY 87 12.80 +/- 0.87 2.191% * 0.2986% (0.41 0.02 0.02) = 0.020% QD2 LEU 37 - HN GLY 87 15.02 +/- 1.76 1.458% * 0.3264% (0.45 0.02 0.02) = 0.015% QD1 LEU 68 - HN GLY 87 17.94 +/- 1.50 0.798% * 0.3504% (0.48 0.02 0.02) = 0.009% QD1 LEU 50 - HN GLY 87 17.34 +/- 1.15 0.866% * 0.2056% (0.28 0.02 0.02) = 0.006% HG LEU 71 - HN GLY 87 20.49 +/- 1.96 0.548% * 0.2370% (0.33 0.02 0.02) = 0.004% QD1 LEU 7 - HN GLY 87 17.10 +/- 1.02 0.917% * 0.1206% (0.17 0.02 0.02) = 0.003% Distance limit 5.28 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 = 0.325, support = 0.02, residual support = 0.02: HN ALA 81 - HN GLY 87 11.69 +/- 1.20 74.735% * 51.9665% (0.35 0.02 0.02) = 87.114% kept HN SER 67 - HN GLY 87 23.48 +/- 2.01 10.000% * 30.1491% (0.20 0.02 0.02) = 6.763% kept HN LYS+ 20 - HN GLY 87 20.30 +/- 1.54 15.264% * 17.8845% (0.12 0.02 0.02) = 6.123% kept Distance limit 4.67 A violated in 20 structures by 6.90 A, eliminated. Peak unassigned. Peak 1290 (0.91, 7.88, 107.45 ppm): 7 chemical-shift based assignments, quality = 0.794, support = 6.85, residual support = 51.2: QG1 VAL 39 - HN GLY 40 4.09 +/- 0.56 37.520% * 48.1153% (0.95 7.11 76.93) = 60.642% kept QG2 VAL 38 - HN GLY 40 4.40 +/- 0.27 32.372% * 28.6640% (0.57 7.08 12.20) = 31.170% kept QD1 LEU 37 - HN GLY 40 5.92 +/- 0.35 13.707% * 15.4144% (0.49 4.43 11.01) = 7.097% kept QG2 THR 10 - HN GLY 40 9.62 +/- 1.44 4.112% * 7.4959% (0.87 1.20 0.02) = 1.035% kept QG1 VAL 97 - HN GLY 40 15.57 +/- 6.35 11.047% * 0.1353% (0.95 0.02 0.02) = 0.050% QG1 VAL 73 - HN GLY 40 15.42 +/- 1.71 0.845% * 0.1353% (0.95 0.02 0.02) = 0.004% QG1 VAL 114 - HN GLY 40 41.12 +/-10.95 0.397% * 0.0398% (0.28 0.02 0.02) = 0.001% Distance limit 3.93 A violated in 0 structures by 0.01 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 = 9.52, residual support = 76.9: T HN VAL 39 - HN GLY 40 2.15 +/- 0.22 97.020% * 99.6177% (0.98 10.00 9.52 76.93) = 99.999% kept HN MET 102 - HN GLY 40 21.25 +/- 7.68 0.533% * 0.0657% (0.65 1.00 0.02 0.02) = 0.000% HN ASP- 83 - HN GLY 40 11.49 +/- 2.04 0.994% * 0.0347% (0.34 1.00 0.02 0.02) = 0.000% HN GLU- 101 - HN GLY 40 20.07 +/- 7.48 0.573% * 0.0347% (0.34 1.00 0.02 0.02) = 0.000% HN LEU 28 - HN GLY 40 17.24 +/- 0.68 0.202% * 0.0961% (0.95 1.00 0.02 0.02) = 0.000% HN GLN 56 - HN GLY 40 24.87 +/- 1.25 0.068% * 0.0849% (0.84 1.00 0.02 0.02) = 0.000% HN SER 103 - HN GLY 40 22.96 +/- 7.27 0.406% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN GLY 40 43.36 +/-11.65 0.100% * 0.0347% (0.34 1.00 0.02 0.02) = 0.000% HN GLU- 3 - HN GLY 40 22.29 +/- 1.73 0.105% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.57, support = 6.05, residual support = 44.3: HA VAL 38 - HN GLY 40 4.18 +/- 0.36 33.408% * 62.8520% (0.98 1.0 5.46 12.20) = 50.328% kept O HA VAL 39 - HN GLY 40 3.46 +/- 0.10 57.107% * 36.2609% (0.15 10.0 6.65 76.93) = 49.634% kept HA LYS+ 33 - HN GLY 40 8.21 +/- 1.08 5.167% * 0.2223% (0.95 1.0 0.02 0.02) = 0.028% HB3 SER 45 - HN GLY 40 11.52 +/- 1.12 1.728% * 0.1054% (0.45 1.0 0.02 0.02) = 0.004% HB3 SER 27 - HN GLY 40 16.45 +/- 0.93 0.567% * 0.1707% (0.73 1.0 0.02 0.02) = 0.002% HD3 PRO 23 - HN GLY 40 14.92 +/- 1.26 0.786% * 0.0653% (0.28 1.0 0.02 0.02) = 0.001% HA LEU 68 - HN GLY 40 19.18 +/- 1.02 0.352% * 0.1054% (0.45 1.0 0.02 0.02) = 0.001% HA1 GLY 108 - HN GLY 40 34.04 +/- 9.98 0.377% * 0.0653% (0.28 1.0 0.02 0.02) = 0.001% HA2 GLY 76 - HN GLY 40 20.91 +/- 1.43 0.273% * 0.0725% (0.31 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN GLY 40 22.34 +/- 1.81 0.237% * 0.0802% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.89 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 = 5.36, residual support = 27.4: O HA2 GLY 40 - HN GLY 40 2.58 +/- 0.23 99.905% * 99.9617% (0.98 10.0 5.36 27.44) = 100.000% kept HA2 GLY 53 - HN GLY 40 26.97 +/- 1.13 0.095% * 0.0383% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.24 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 = 7.62, residual support = 76.9: HB VAL 39 - HN GLY 40 3.54 +/- 0.30 69.115% * 97.9943% (0.87 7.62 76.93) = 99.902% kept QB GLU- 98 - HN GLY 40 15.99 +/- 6.93 16.563% * 0.2860% (0.97 0.02 0.02) = 0.070% QB GLU- 101 - HN GLY 40 18.42 +/- 6.94 2.594% * 0.1917% (0.65 0.02 0.02) = 0.007% QB LYS+ 32 - HN GLY 40 9.47 +/- 1.05 4.063% * 0.1011% (0.34 0.02 0.02) = 0.006% QB GLU- 89 - HN GLY 40 14.75 +/- 2.45 1.325% * 0.2373% (0.80 0.02 0.02) = 0.005% QB GLU- 60 - HN GLY 40 16.21 +/- 1.55 0.762% * 0.2803% (0.95 0.02 0.02) = 0.003% HB VAL 82 - HN GLY 40 13.69 +/- 1.67 1.388% * 0.1011% (0.34 0.02 0.02) = 0.002% HB3 LYS+ 33 - HN GLY 40 10.69 +/- 1.21 2.707% * 0.0401% (0.14 0.02 0.02) = 0.002% HG3 PRO 17 - HN GLY 40 17.04 +/- 2.45 0.729% * 0.1112% (0.38 0.02 0.02) = 0.001% HB2 LYS+ 69 - HN GLY 40 23.54 +/- 1.21 0.241% * 0.2860% (0.97 0.02 0.02) = 0.001% HB2 LYS+ 58 - HN GLY 40 22.76 +/- 1.42 0.266% * 0.2152% (0.73 0.02 0.02) = 0.001% HG3 GLU- 3 - HN GLY 40 23.61 +/- 1.45 0.247% * 0.1559% (0.53 0.02 0.02) = 0.001% Distance limit 3.85 A violated in 0 structures by 0.04 A, kept. Peak 1296 (4.06, 7.88, 107.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.01, residual support = 27.4: O HA1 GLY 40 - HN GLY 40 2.76 +/- 0.26 96.774% * 99.7479% (0.98 10.0 5.01 27.44) = 99.998% kept HB2 SER 45 - HN GLY 40 10.51 +/- 1.16 2.032% * 0.0658% (0.65 1.0 0.02 0.02) = 0.001% HD2 PRO 23 - HN GLY 40 14.80 +/- 1.37 0.751% * 0.0576% (0.57 1.0 0.02 0.02) = 0.000% HB THR 106 - HN GLY 40 29.31 +/- 9.38 0.207% * 0.0939% (0.92 1.0 0.02 0.02) = 0.000% HA1 GLY 25 - HN GLY 40 21.38 +/- 1.32 0.236% * 0.0347% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.42 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 = 0.976, support = 8.22, residual support = 39.5: HN THR 41 - HN GLY 40 2.10 +/- 0.39 78.239% * 51.5226% (1.00 8.10 45.42) = 82.216% kept HN VAL 38 - HN GLY 40 3.71 +/- 0.19 18.045% * 48.3091% (0.87 8.76 12.20) = 17.780% kept HN THR 14 - HN GLY 40 10.99 +/- 3.14 1.122% * 0.0771% (0.61 0.02 0.02) = 0.002% QE PHE 16 - HN GLY 40 10.75 +/- 2.85 1.636% * 0.0434% (0.34 0.02 0.02) = 0.001% HD22 ASN 12 - HN GLY 40 12.01 +/- 2.75 0.958% * 0.0477% (0.38 0.02 0.02) = 0.001% Distance limit 3.25 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 = 0.84, support = 3.16, residual support = 42.4: HA THR 41 - HN GLY 40 4.48 +/- 0.55 51.656% * 72.4593% (0.84 3.34 45.42) = 93.452% kept HB THR 11 - HN GLY 40 10.75 +/- 3.63 10.946% * 19.3344% (0.99 0.75 0.02) = 5.284% kept HA THR 14 - HN GLY 40 12.02 +/- 3.59 6.995% * 5.8778% (0.65 0.35 0.02) = 1.027% kept HA MET 96 - HN GLY 40 19.89 +/- 7.19 9.178% * 0.4345% (0.84 0.02 0.02) = 0.100% HA ASP- 93 - HN GLY 40 18.11 +/- 5.25 3.572% * 0.4802% (0.92 0.02 0.02) = 0.043% HA PHE 91 - HN GLY 40 18.13 +/- 5.21 6.898% * 0.1952% (0.38 0.02 0.02) = 0.034% HA SER 45 - HN GLY 40 11.76 +/- 1.16 3.764% * 0.2139% (0.41 0.02 0.02) = 0.020% HA LYS+ 20 - HN GLY 40 11.81 +/- 1.38 3.196% * 0.2332% (0.45 0.02 0.02) = 0.019% HA ASP- 90 - HN GLY 40 18.29 +/- 4.26 1.990% * 0.2332% (0.45 0.02 0.02) = 0.012% HA PRO 23 - HN GLY 40 18.28 +/- 1.29 0.838% * 0.3777% (0.73 0.02 0.02) = 0.008% HA THR 62 - HN GLY 40 18.55 +/- 2.50 0.967% * 0.1606% (0.31 0.02 0.02) = 0.004% Distance limit 5.03 A violated in 0 structures by 0.03 A, kept. Peak 1299 (2.05, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.564, support = 4.78, residual support = 12.1: HB VAL 38 - HN GLY 40 5.03 +/- 0.17 39.824% * 96.3173% (0.57 4.80 12.20) = 99.528% kept QG MET 96 - HN GLY 40 18.15 +/- 6.88 9.721% * 0.5145% (0.73 0.02 0.02) = 0.130% kept QB LYS+ 99 - HN GLY 40 16.83 +/- 7.33 13.204% * 0.2417% (0.34 0.02 0.02) = 0.083% HB VAL 97 - HN GLY 40 18.95 +/- 7.00 6.708% * 0.4583% (0.65 0.02 0.02) = 0.080% QB MET 18 - HN GLY 40 9.71 +/- 1.81 7.613% * 0.3449% (0.49 0.02 0.02) = 0.068% HB VAL 43 - HN GLY 40 7.57 +/- 1.67 17.335% * 0.1241% (0.18 0.02 0.50) = 0.056% HB2 LEU 31 - HN GLY 40 13.95 +/- 0.62 1.932% * 0.4011% (0.57 0.02 0.02) = 0.020% HG3 GLN 49 - HN GLY 40 17.60 +/- 1.42 1.010% * 0.6354% (0.90 0.02 0.02) = 0.017% HB ILE 79 - HN GLY 40 14.01 +/- 1.15 1.900% * 0.2417% (0.34 0.02 0.02) = 0.012% HB VAL 114 - HN GLY 40 49.63 +/-13.27 0.452% * 0.2913% (0.41 0.02 0.02) = 0.003% HB2 GLN 56 - HN GLY 40 25.74 +/- 1.36 0.299% * 0.4297% (0.61 0.02 0.02) = 0.003% Distance limit 4.73 A violated in 0 structures by 0.23 A, kept. Peak 1300 (4.17, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.945, support = 3.83, residual support = 11.0: HA LEU 37 - HN GLY 40 2.94 +/- 0.45 87.996% * 96.9840% (0.95 3.84 11.01) = 99.934% kept HA GLU- 98 - HN GLY 40 18.24 +/- 7.40 5.744% * 0.5346% (1.00 0.02 0.02) = 0.036% HB THR 14 - HN GLY 40 11.59 +/- 2.82 2.396% * 0.5240% (0.98 0.02 0.02) = 0.015% HA VAL 84 - HN GLY 40 14.46 +/- 1.31 1.095% * 0.5299% (0.99 0.02 0.02) = 0.007% HA GLU- 89 - HN GLY 40 17.17 +/- 3.57 0.897% * 0.5057% (0.95 0.02 0.02) = 0.005% HA THR 85 - HN GLY 40 14.75 +/- 1.79 1.364% * 0.1333% (0.25 0.02 0.02) = 0.002% HA LYS+ 118 - HN GLY 40 60.06 +/-15.32 0.115% * 0.5299% (0.99 0.02 0.02) = 0.001% HA ARG+ 115 - HN GLY 40 52.30 +/-13.70 0.171% * 0.1650% (0.31 0.02 0.02) = 0.000% HA1 GLY 72 - HN GLY 40 22.44 +/- 2.38 0.222% * 0.0936% (0.18 0.02 0.02) = 0.000% Distance limit 4.35 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 = 0.846, support = 5.61, residual support = 10.8: HB2 LEU 37 - HN GLY 40 5.13 +/- 0.30 38.460% * 79.6467% (0.95 5.78 11.01) = 85.104% kept HG LEU 37 - HN GLY 40 5.18 +/- 0.56 38.111% * 12.0451% (0.15 5.36 11.01) = 12.753% kept HD2 LYS+ 34 - HN GLY 40 8.90 +/- 1.62 10.487% * 7.1510% (1.00 0.49 0.02) = 2.083% kept QB LYS+ 109 - HN GLY 40 31.73 +/-10.22 3.820% * 0.2528% (0.87 0.02 0.02) = 0.027% QD1 LEU 71 - HN GLY 40 16.13 +/- 1.73 1.400% * 0.2435% (0.84 0.02 0.02) = 0.009% QB ARG+ 78 - HN GLY 40 16.90 +/- 1.22 1.128% * 0.2614% (0.90 0.02 0.02) = 0.008% HD2 LYS+ 33 - HN GLY 40 10.95 +/- 1.14 4.508% * 0.0577% (0.20 0.02 0.02) = 0.007% HB3 LEU 71 - HN GLY 40 20.25 +/- 1.78 0.655% * 0.2908% (1.00 0.02 0.02) = 0.005% HB2 LEU 61 - HN GLY 40 17.16 +/- 2.68 1.433% * 0.0510% (0.18 0.02 0.02) = 0.002% Distance limit 4.81 A violated in 0 structures by 0.01 A, kept. Peak 1303 (2.21, 7.88, 107.45 ppm): 12 chemical-shift based assignments, quality = 0.989, support = 3.34, residual support = 7.08: HG3 GLU- 36 - HN GLY 40 5.45 +/- 0.94 47.489% * 97.0944% (0.99 3.35 7.10) = 99.779% kept QG GLU- 94 - HN GLY 40 17.51 +/- 5.84 13.001% * 0.1458% (0.25 0.02 0.02) = 0.041% QG GLU- 98 - HN GLY 40 16.42 +/- 7.12 13.954% * 0.1302% (0.22 0.02 0.02) = 0.039% QG GLU- 101 - HN GLY 40 18.38 +/- 6.90 9.551% * 0.1626% (0.28 0.02 0.02) = 0.034% HG2 PRO 23 - HN GLY 40 16.22 +/- 1.55 2.362% * 0.4884% (0.84 0.02 0.02) = 0.025% QG GLU- 89 - HN GLY 40 13.93 +/- 2.27 3.399% * 0.2846% (0.49 0.02 0.02) = 0.021% HG2 GLN 49 - HN GLY 40 17.39 +/- 1.37 1.872% * 0.3547% (0.61 0.02 0.02) = 0.014% HB2 MET 26 - HN GLY 40 16.38 +/- 1.08 2.002% * 0.2846% (0.49 0.02 0.02) = 0.012% HG3 GLU- 19 - HN GLY 40 15.40 +/- 1.93 2.492% * 0.2195% (0.38 0.02 0.02) = 0.012% HG LEU 68 - HN GLY 40 17.40 +/- 1.68 1.724% * 0.2846% (0.49 0.02 0.02) = 0.011% HB2 LEU 68 - HN GLY 40 18.68 +/- 1.24 1.396% * 0.2195% (0.38 0.02 0.02) = 0.007% HG2 GLU- 3 - HN GLY 40 22.65 +/- 1.57 0.759% * 0.3311% (0.57 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 1 structures by 0.38 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 = 0.292, support = 0.02, residual support = 0.02: HB3 PHE 51 - HN GLY 53 5.41 +/- 0.61 82.342% * 13.4079% (0.24 0.02 0.02) = 74.878% kept HB2 ASP- 93 - HN GLY 53 23.29 +/- 6.78 6.481% * 29.8398% (0.53 0.02 0.02) = 13.117% kept HB2 ASP- 75 - HN GLY 53 12.85 +/- 1.70 10.270% * 13.4079% (0.24 0.02 0.02) = 9.339% kept HB2 ASP- 44 - HN GLY 53 25.02 +/- 1.33 0.907% * 43.3444% (0.77 0.02 0.02) = 2.666% kept Distance limit 3.29 A violated in 17 structures by 2.10 A, eliminated. Peak unassigned. Peak 1306 (3.00, 7.83, 105.77 ppm): 6 chemical-shift based assignments, quality = 0.732, support = 1.8, residual support = 3.55: HB2 ASP- 52 - HN GLY 53 3.41 +/- 0.37 68.801% * 90.7093% (0.75 1.83 3.63) = 97.141% kept HE2 LYS+ 58 - HN GLY 53 5.53 +/- 1.85 28.794% * 6.3147% (0.17 0.55 0.74) = 2.830% kept HD3 ARG+ 47 - HN GLY 53 16.07 +/- 2.52 0.880% * 1.0239% (0.77 0.02 0.02) = 0.014% HB2 TYR 100 - HN GLY 53 29.08 +/- 7.16 0.547% * 0.8217% (0.62 0.02 0.02) = 0.007% HE2 LYS+ 32 - HN GLY 53 19.88 +/- 1.61 0.422% * 0.7452% (0.56 0.02 0.02) = 0.005% HB3 PHE 91 - HN GLY 53 20.89 +/- 4.21 0.556% * 0.3851% (0.29 0.02 0.02) = 0.003% Distance limit 3.65 A violated in 0 structures by 0.06 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 2.56 +/- 0.24 99.909% * 99.9382% (0.76 10.0 2.91 15.44) = 100.000% kept HA2 GLY 40 - HN GLY 53 27.31 +/- 1.14 0.091% * 0.0618% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.62, support = 1.83, residual support = 1.74: HB3 GLN 56 - HN GLY 53 4.92 +/- 1.35 51.036% * 82.3782% (0.62 1.97 1.90) = 91.500% kept HB2 LEU 71 - HN GLY 53 10.94 +/- 3.80 24.955% * 15.0864% (0.62 0.36 0.02) = 8.194% kept QB GLU- 94 - HN GLY 53 20.16 +/- 6.97 18.338% * 0.5907% (0.44 0.02 0.02) = 0.236% kept HB3 GLU- 19 - HN GLY 53 17.91 +/- 2.58 1.539% * 1.0341% (0.77 0.02 0.02) = 0.035% HB2 LYS+ 66 - HN GLY 53 15.97 +/- 4.22 2.921% * 0.4678% (0.35 0.02 0.02) = 0.030% HB2 MET 46 - HN GLY 53 18.95 +/- 1.60 0.728% * 0.1827% (0.14 0.02 0.02) = 0.003% HB3 LYS+ 33 - HN GLY 53 21.94 +/- 1.27 0.483% * 0.2602% (0.19 0.02 0.02) = 0.003% Distance limit 3.63 A violated in 1 structures by 0.55 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 2.54 +/- 0.30 99.294% * 99.8475% (0.77 10.0 2.91 15.44) = 100.000% kept HA VAL 97 - HN GLY 53 25.12 +/- 5.79 0.254% * 0.0998% (0.77 1.0 0.02 0.02) = 0.000% HA VAL 114 - HN GLY 53 55.42 +/-17.84 0.451% * 0.0526% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.57 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 = 4.34, residual support = 17.3: QE TYR 77 - HN GLY 53 4.88 +/- 1.39 100.000% *100.0000% (0.47 4.34 17.27) = 100.000% kept Distance limit 3.95 A violated in 6 structures by 1.10 A, kept. Peak 1311 (8.08, 7.83, 105.77 ppm): 8 chemical-shift based assignments, quality = 0.772, support = 4.67, residual support = 25.4: T HN ASP- 54 - HN GLY 53 3.14 +/- 0.40 89.635% * 89.1839% (0.77 10.00 4.70 25.62) = 99.191% kept T HN LEU 71 - HN GLY 53 11.64 +/- 3.33 6.137% * 10.6022% (0.47 10.00 0.39 0.02) = 0.807% kept HN VAL 114 - HN GLY 53 54.37 +/-18.04 2.040% * 0.0199% (0.17 1.00 0.02 0.02) = 0.001% HN ASP- 30 - HN GLY 53 19.24 +/- 2.01 0.493% * 0.0775% (0.67 1.00 0.02 0.02) = 0.000% HN THR 106 - HN GLY 53 35.47 +/-12.80 0.559% * 0.0335% (0.29 1.00 0.02 0.02) = 0.000% HN PHE 91 - HN GLY 53 21.51 +/- 3.43 0.401% * 0.0367% (0.32 1.00 0.02 0.02) = 0.000% HN LEU 35 - HN GLY 53 19.76 +/- 1.35 0.415% * 0.0305% (0.26 1.00 0.02 0.02) = 0.000% HN THR 2 - HN GLY 53 21.97 +/- 2.32 0.321% * 0.0157% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.77 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 = 4.55, residual support = 17.3: T HN ASP- 55 - HN GLY 53 3.80 +/- 0.40 81.248% * 99.7751% (0.65 10.00 4.55 17.32) = 99.988% kept HN SER 103 - HN GLY 53 30.52 +/- 9.61 5.933% * 0.0867% (0.56 1.00 0.02 0.02) = 0.006% HN ASP- 70 - HN GLY 53 13.08 +/- 2.99 3.814% * 0.0725% (0.47 1.00 0.02 0.02) = 0.003% HN MET 102 - HN GLY 53 28.74 +/- 9.14 8.459% * 0.0209% (0.14 1.00 0.02 0.02) = 0.002% HN ASP- 90 - HN GLY 53 21.98 +/- 2.48 0.547% * 0.0448% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.01 A, kept. Peak 1313 (6.77, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.66, support = 0.02, residual support = 0.02: QE TYR 100 - HN GLY 53 26.74 +/- 5.92 62.018% * 60.9318% (0.73 0.02 0.02) = 71.804% kept QE TYR 107 - HN GLY 53 34.10 +/-12.51 37.982% * 39.0682% (0.47 0.02 0.02) = 28.196% kept Distance limit 4.79 A violated in 20 structures by 19.64 A, eliminated. Peak unassigned. Peak 1314 (4.44, 7.83, 105.77 ppm): 6 chemical-shift based assignments, quality = 0.665, support = 0.02, residual support = 13.2: HA TYR 77 - HN GLY 53 7.66 +/- 1.14 62.390% * 28.5398% (0.75 0.02 17.27) = 76.243% kept HA SER 103 - HN GLY 53 30.96 +/-10.46 12.814% * 16.7428% (0.44 0.02 0.02) = 9.186% kept HA SER 113 - HN GLY 53 52.76 +/-17.53 13.771% * 13.2584% (0.35 0.02 0.02) = 7.818% kept HA MET 102 - HN GLY 53 29.64 +/- 8.96 4.665% * 14.3946% (0.38 0.02 0.02) = 2.875% kept HA TYR 107 - HN GLY 53 38.42 +/-13.73 3.690% * 17.9368% (0.47 0.02 0.02) = 2.834% kept HB THR 42 - HN GLY 53 24.42 +/- 2.44 2.670% * 9.1276% (0.24 0.02 0.02) = 1.044% kept Distance limit 5.02 A violated in 15 structures by 2.42 A, eliminated. Peak unassigned. Peak 1315 (6.95, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 3.95, residual support = 17.3: QD TYR 77 - HN GLY 53 5.29 +/- 0.93 92.644% * 99.6336% (0.44 3.95 17.27) = 99.971% kept QD TYR 22 - HN GLY 53 13.10 +/- 1.51 7.356% * 0.3664% (0.32 0.02 0.02) = 0.029% Distance limit 4.78 A violated in 3 structures by 0.69 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 22.34 +/- 1.39 100.000% *100.0000% (0.35 0.02 0.02) = 100.000% kept Distance limit 5.35 A violated in 20 structures by 16.99 A, eliminated. Peak unassigned. Peak 1317 (1.36, 7.83, 105.77 ppm): 11 chemical-shift based assignments, quality = 0.582, support = 0.705, residual support = 0.656: HB3 LYS+ 58 - HN GLY 53 4.61 +/- 1.66 66.838% * 55.8424% (0.56 0.75 0.74) = 88.934% kept HB3 LEU 7 - HN GLY 53 10.83 +/- 1.14 12.503% * 35.3507% (0.75 0.36 0.02) = 10.531% kept HG LEU 28 - HN GLY 53 14.49 +/- 1.95 4.184% * 1.7761% (0.67 0.02 0.02) = 0.177% kept HG3 ARG+ 47 - HN GLY 53 15.45 +/- 2.19 2.281% * 1.6396% (0.62 0.02 0.02) = 0.089% QG LYS+ 109 - HN GLY 53 37.97 +/-14.21 1.713% * 1.6396% (0.62 0.02 0.02) = 0.067% HB3 LEU 28 - HN GLY 53 16.03 +/- 2.16 3.053% * 0.9180% (0.35 0.02 0.02) = 0.067% HB2 LYS+ 20 - HN GLY 53 16.67 +/- 1.28 2.735% * 0.9180% (0.35 0.02 0.02) = 0.060% QG2 THR 10 - HN GLY 53 13.28 +/- 1.43 4.552% * 0.5153% (0.20 0.02 0.02) = 0.056% HB3 LEU 35 - HN GLY 53 18.90 +/- 1.90 1.657% * 0.3159% (0.12 0.02 0.02) = 0.012% QG LYS+ 119 - HN GLY 53 62.80 +/-16.84 0.330% * 0.7685% (0.29 0.02 0.02) = 0.006% QG LYS+ 120 - HN GLY 53 65.63 +/-16.78 0.155% * 0.3159% (0.12 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.36 A, kept. Not enough total support, support cutoff is 0.86 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 = 21.5: O HA2 GLY 72 - HN GLY 72 2.59 +/- 0.28 100.000% *100.0000% (0.89 10.0 4.24 21.47) = 100.000% kept Distance limit 3.32 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 = 10.2, residual support = 69.3: T HN LEU 71 - HN GLY 72 2.33 +/- 0.25 96.572% * 98.8211% (0.88 10.00 10.23 69.30) = 99.989% kept T HN ASP- 54 - HN GLY 72 12.10 +/- 3.12 1.176% * 0.7240% (0.65 10.00 0.02 0.02) = 0.009% T HN GLU- 8 - HN GLY 72 13.05 +/- 0.96 0.639% * 0.2220% (0.20 10.00 0.02 0.02) = 0.001% HN ASP- 30 - HN GLY 72 11.67 +/- 1.15 0.900% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% HN THR 2 - HN GLY 72 14.99 +/- 1.08 0.384% * 0.0605% (0.54 1.00 0.02 0.02) = 0.000% HN THR 106 - HN GLY 72 33.21 +/-10.84 0.180% * 0.0865% (0.77 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN GLY 72 65.86 +/-18.01 0.149% * 0.0485% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.60 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 = 4.37, residual support = 21.5: O HA1 GLY 72 - HN GLY 72 2.75 +/- 0.23 95.723% * 99.5917% (0.77 10.0 4.37 21.47) = 99.997% kept HA ARG+ 115 - HN GLY 72 56.30 +/-16.98 1.488% * 0.1125% (0.87 1.0 0.02 0.02) = 0.002% HA LYS+ 118 - HN GLY 72 64.09 +/-18.06 0.609% * 0.0392% (0.30 1.0 0.02 0.02) = 0.000% HA VAL 84 - HN GLY 72 18.93 +/- 1.94 0.369% * 0.0559% (0.43 1.0 0.02 0.02) = 0.000% HA GLU- 98 - HN GLY 72 23.49 +/- 5.46 0.349% * 0.0472% (0.37 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HN GLY 72 67.16 +/-17.94 0.270% * 0.0431% (0.33 1.0 0.02 0.02) = 0.000% HB THR 14 - HN GLY 72 20.62 +/- 1.71 0.264% * 0.0354% (0.27 1.0 0.02 0.02) = 0.000% HA LYS+ 34 - HN GLY 72 16.70 +/- 1.08 0.474% * 0.0177% (0.14 1.0 0.02 0.02) = 0.000% HA LEU 37 - HN GLY 72 21.70 +/- 1.70 0.230% * 0.0286% (0.22 1.0 0.02 0.02) = 0.000% HA GLU- 89 - HN GLY 72 22.36 +/- 2.39 0.224% * 0.0286% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.42 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 = 0.31, support = 3.24, residual support = 10.5: QD1 LEU 50 - HN GLY 72 4.74 +/- 1.32 27.803% * 43.1463% (0.43 2.96 5.56) = 49.495% kept QG1 VAL 73 - HN GLY 72 3.61 +/- 0.62 47.486% * 17.3465% (0.14 3.75 18.37) = 33.987% kept QD1 LEU 68 - HN GLY 72 6.35 +/- 0.66 13.637% * 20.8225% (0.16 3.97 12.96) = 11.716% kept QD1 LEU 7 - HN GLY 72 7.33 +/- 0.54 6.862% * 16.7566% (0.65 0.77 0.41) = 4.744% kept QG2 THR 10 - HN GLY 72 13.21 +/- 1.84 1.224% * 0.4901% (0.73 0.02 0.02) = 0.025% QG2 VAL 38 - HN GLY 72 15.98 +/- 1.69 0.614% * 0.5200% (0.77 0.02 0.02) = 0.013% QG1 VAL 114 - HN GLY 72 44.52 +/-13.29 0.511% * 0.5995% (0.89 0.02 0.02) = 0.013% QG1 VAL 97 - HN GLY 72 19.33 +/- 4.85 0.946% * 0.0925% (0.14 0.02 0.02) = 0.004% QD2 LEU 37 - HN GLY 72 18.06 +/- 1.57 0.439% * 0.1335% (0.20 0.02 0.02) = 0.002% QG1 VAL 39 - HN GLY 72 17.29 +/- 1.69 0.478% * 0.0925% (0.14 0.02 0.02) = 0.002% Distance limit 4.27 A violated in 0 structures by 0.01 A, kept. Peak 1324 (4.39, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.86, support = 5.19, residual support = 31.5: HA ASP- 70 - HN GLY 72 4.13 +/- 0.49 58.231% * 78.7643% (0.88 5.45 33.28) = 94.016% kept HA LYS+ 58 - HN GLY 72 8.23 +/- 2.82 17.787% * 12.4674% (0.54 1.41 4.03) = 4.546% kept HA1 GLY 59 - HN GLY 72 7.78 +/- 2.35 13.349% * 4.0190% (0.61 0.40 0.02) = 1.100% kept HA VAL 4 - HN GLY 72 10.63 +/- 0.65 4.085% * 3.7543% (0.25 0.93 0.02) = 0.314% kept HA GLN 56 - HN GLY 72 13.47 +/- 2.26 2.460% * 0.2119% (0.65 0.02 0.02) = 0.011% HA ASP- 30 - HN GLY 72 14.09 +/- 1.10 1.725% * 0.2816% (0.86 0.02 0.02) = 0.010% HB THR 42 - HN GLY 72 20.98 +/- 2.46 0.604% * 0.1095% (0.33 0.02 0.02) = 0.001% HA SER 113 - HN GLY 72 50.98 +/-15.61 0.708% * 0.0728% (0.22 0.02 0.02) = 0.001% HA ARG+ 110 - HN GLY 72 43.05 +/-13.60 0.212% * 0.2230% (0.68 0.02 0.02) = 0.001% HA SER 103 - HN GLY 72 29.16 +/- 8.09 0.523% * 0.0511% (0.16 0.02 0.02) = 0.001% HA TYR 107 - HN GLY 72 36.31 +/-11.73 0.317% * 0.0450% (0.14 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.04 A, kept. Peak 1325 (1.94, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.881, support = 8.14, residual support = 69.3: HB2 LEU 71 - HN GLY 72 3.26 +/- 0.42 91.657% * 99.3993% (0.88 8.14 69.30) = 99.992% kept HG3 PRO 23 - HN GLY 72 11.14 +/- 0.71 2.782% * 0.0685% (0.25 0.02 0.02) = 0.002% HB3 GLN 56 - HN GLY 72 13.14 +/- 2.64 1.976% * 0.0840% (0.30 0.02 0.02) = 0.002% HB2 MET 46 - HN GLY 72 16.50 +/- 1.97 1.041% * 0.1394% (0.50 0.02 0.02) = 0.002% HB3 GLU- 19 - HN GLY 72 18.39 +/- 1.83 0.636% * 0.1972% (0.71 0.02 0.02) = 0.001% QB GLU- 94 - HN GLY 72 18.90 +/- 5.39 1.317% * 0.0431% (0.16 0.02 0.02) = 0.001% HB3 GLU- 36 - HN GLY 72 19.14 +/- 1.82 0.591% * 0.0685% (0.25 0.02 0.02) = 0.000% Distance limit 4.48 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 = 0.8, support = 8.25, residual support = 69.1: QD1 LEU 71 - HN GLY 72 4.29 +/- 0.79 36.555% * 56.5257% (0.88 8.58 69.30) = 52.753% kept HB3 LEU 71 - HN GLY 72 3.96 +/- 0.51 43.725% * 42.1196% (0.71 7.91 69.30) = 47.019% kept HB3 LYS+ 66 - HN GLY 72 7.05 +/- 0.96 10.120% * 0.8041% (0.27 0.39 0.30) = 0.208% kept HB2 LEU 61 - HN GLY 72 10.45 +/- 2.72 5.507% * 0.0699% (0.47 0.02 0.02) = 0.010% QB ARG+ 78 - HN GLY 72 11.39 +/- 1.07 2.008% * 0.1283% (0.86 0.02 0.02) = 0.007% HD2 LYS+ 34 - HN GLY 72 15.83 +/- 1.14 0.686% * 0.1016% (0.68 0.02 0.02) = 0.002% QB LYS+ 109 - HN GLY 72 35.90 +/-12.63 0.390% * 0.1303% (0.87 0.02 0.02) = 0.001% HD2 LYS+ 20 - HN GLY 72 16.42 +/- 1.32 0.673% * 0.0453% (0.30 0.02 0.02) = 0.001% HB2 LEU 37 - HN GLY 72 20.46 +/- 1.99 0.335% * 0.0753% (0.50 0.02 0.02) = 0.001% Distance limit 4.35 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 = 0.659, support = 0.02, residual support = 0.02: HB2 SER 27 - HN GLY 72 10.74 +/- 1.01 28.509% * 21.1190% (0.86 0.02 0.02) = 49.299% kept HB THR 62 - HN GLY 72 12.61 +/- 2.74 21.719% * 11.5133% (0.47 0.02 0.02) = 20.474% kept HA VAL 82 - HN GLY 72 17.87 +/- 1.28 6.726% * 11.5133% (0.47 0.02 0.02) = 6.340% kept HA LYS+ 109 - HN GLY 72 40.55 +/-13.81 3.554% * 21.4501% (0.87 0.02 0.02) = 6.243% kept HA ASP- 55 - HN GLY 72 13.56 +/- 2.37 18.969% * 3.8325% (0.16 0.02 0.02) = 5.953% kept HA LEU 35 - HN GLY 72 16.53 +/- 1.80 8.813% * 8.2131% (0.33 0.02 0.02) = 5.926% kept HA THR 111 - HN GLY 72 45.92 +/-14.14 1.978% * 18.9823% (0.77 0.02 0.02) = 3.074% kept HA SER 95 - HN GLY 72 21.86 +/- 7.01 9.733% * 3.3765% (0.14 0.02 0.02) = 2.691% kept Distance limit 4.03 A violated in 20 structures by 5.14 A, eliminated. Peak unassigned. Peak 1328 (1.59, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.608, support = 2.46, residual support = 3.88: QD LYS+ 58 - HN GLY 72 5.82 +/- 2.19 26.541% * 35.9625% (0.80 2.34 4.03) = 46.259% kept QD LYS+ 66 - HN GLY 72 6.05 +/- 1.40 25.566% * 15.2069% (0.71 1.11 0.30) = 18.843% kept QD LYS+ 69 - HN GLY 72 5.63 +/- 0.90 22.702% * 15.4239% (0.20 4.04 7.61) = 16.971% kept HB3 LYS+ 58 - HN GLY 72 6.82 +/- 2.56 16.763% * 20.3951% (0.36 2.90 4.03) = 16.570% kept HB2 LEU 57 - HN GLY 72 12.18 +/- 1.79 2.083% * 6.8181% (0.88 0.40 0.02) = 0.688% kept HB3 GLN 49 - HN GLY 72 11.71 +/- 1.23 2.489% * 5.1160% (0.74 0.36 0.02) = 0.617% kept HG2 ARG+ 47 - HN GLY 72 14.06 +/- 2.16 1.933% * 0.3167% (0.82 0.02 0.02) = 0.030% HG3 LYS+ 34 - HN GLY 72 14.79 +/- 1.50 1.242% * 0.2491% (0.65 0.02 0.02) = 0.015% QB ARG+ 115 - HN GLY 72 50.18 +/-15.00 0.249% * 0.3311% (0.86 0.02 0.02) = 0.004% HB3 LEU 37 - HN GLY 72 21.50 +/- 2.14 0.432% * 0.1805% (0.47 0.02 0.02) = 0.004% Distance limit 4.67 A violated in 0 structures by 0.02 A, kept. Peak 1329 (8.26, 7.66, 104.90 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 8.14, residual support = 33.3: T HN ASP- 70 - HN GLY 72 3.84 +/- 0.31 85.880% * 99.7699% (0.80 10.00 8.14 33.28) = 99.993% kept HN ASP- 52 - HN GLY 72 9.61 +/- 2.34 8.942% * 0.0343% (0.27 1.00 0.02 0.02) = 0.004% HN ASP- 55 - HN GLY 72 12.69 +/- 2.76 3.899% * 0.0585% (0.47 1.00 0.02 0.02) = 0.003% HN ASP- 90 - HN GLY 72 22.66 +/- 2.43 0.527% * 0.0764% (0.61 1.00 0.02 0.02) = 0.000% HN SER 103 - HN GLY 72 28.81 +/- 7.22 0.498% * 0.0457% (0.37 1.00 0.02 0.02) = 0.000% HN THR 111 - HN GLY 72 44.82 +/-13.93 0.253% * 0.0151% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.78 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 12.11 +/- 1.35 100.000% *100.0000% (0.50 0.02 0.02) = 100.000% kept Distance limit 4.26 A violated in 20 structures by 7.85 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 11.23 +/- 0.79 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Distance limit 5.28 A violated in 20 structures by 5.94 A, eliminated. Peak unassigned. Peak 1332 (1.10, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.179, support = 3.45, residual support = 12.5: HB3 LEU 68 - HN GLY 72 5.48 +/- 0.77 62.953% * 73.1170% (0.16 3.57 12.96) = 96.399% kept HG3 LYS+ 32 - HN GLY 72 12.17 +/- 2.18 7.473% * 17.5371% (0.84 0.16 0.02) = 2.745% kept QG2 THR 10 - HN GLY 72 13.21 +/- 1.84 6.688% * 2.1500% (0.82 0.02 0.02) = 0.301% kept QG2 THR 11 - HN GLY 72 14.85 +/- 1.42 3.981% * 2.3338% (0.89 0.02 0.02) = 0.195% kept HG3 LYS+ 20 - HN GLY 72 15.72 +/- 1.52 3.193% * 2.2573% (0.86 0.02 0.02) = 0.151% kept HB3 LYS+ 20 - HN GLY 72 14.72 +/- 1.06 3.811% * 0.9616% (0.37 0.02 0.02) = 0.077% QG2 THR 2 - HN GLY 72 13.49 +/- 1.13 4.518% * 0.6503% (0.25 0.02 0.02) = 0.062% HG3 ARG+ 78 - HN GLY 72 13.35 +/- 0.83 5.121% * 0.4096% (0.16 0.02 0.02) = 0.044% QG2 THR 14 - HN GLY 72 17.74 +/- 1.66 2.263% * 0.5832% (0.22 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 0 structures by 0.26 A, kept. Peak 1333 (0.68, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.221, support = 3.49, residual support = 16.2: QG2 VAL 73 - HN GLY 72 5.08 +/- 0.63 40.846% * 65.5045% (0.22 3.85 18.37) = 87.869% kept QD1 LEU 31 - HN GLY 72 7.55 +/- 2.14 16.430% * 17.2847% (0.22 1.02 0.11) = 9.327% kept QD1 LEU 57 - HN GLY 72 10.09 +/- 1.50 6.616% * 6.0857% (0.20 0.40 0.02) = 1.322% kept QG2 VAL 4 - HN GLY 72 11.54 +/- 0.57 3.701% * 9.3468% (0.20 0.62 0.02) = 1.136% kept QD1 ILE 79 - HN GLY 72 6.77 +/- 1.20 20.747% * 0.3035% (0.20 0.02 0.02) = 0.207% kept QG1 VAL 82 - HN GLY 72 14.45 +/- 1.58 1.931% * 0.8819% (0.58 0.02 0.02) = 0.056% QD1 ILE 48 - HN GLY 72 9.78 +/- 1.65 6.893% * 0.2103% (0.14 0.02 0.02) = 0.048% QG2 THR 10 - HN GLY 72 13.21 +/- 1.84 2.836% * 0.3825% (0.25 0.02 0.02) = 0.036% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1334 (1.44, 6.90, 104.17 ppm): 8 chemical-shift based assignments, quality = 0.27, support = 8.93, residual support = 99.0: HB3 LYS+ 58 - HN GLY 59 3.34 +/- 0.36 54.710% * 62.8576% (0.30 9.03 99.01) = 74.957% kept HG2 LYS+ 58 - HN GLY 59 4.51 +/- 1.21 31.293% * 36.6864% (0.18 8.65 99.01) = 25.023% kept HG2 ARG+ 78 - HN GLY 59 9.79 +/- 1.32 2.959% * 0.1167% (0.25 0.02 0.02) = 0.008% HG3 LYS+ 66 - HN GLY 59 10.86 +/- 2.76 2.594% * 0.0627% (0.13 0.02 0.02) = 0.004% HG13 ILE 9 - HN GLY 59 13.83 +/- 2.42 1.236% * 0.1290% (0.28 0.02 0.02) = 0.003% HG12 ILE 79 - HN GLY 59 8.74 +/- 1.28 4.057% * 0.0245% (0.05 0.02 0.02) = 0.002% QB ALA 13 - HN GLY 59 14.81 +/- 1.84 0.703% * 0.1015% (0.22 0.02 0.02) = 0.002% QB ALA 65 - HN GLY 59 12.02 +/- 2.57 2.448% * 0.0216% (0.05 0.02 0.02) = 0.001% Distance limit 3.84 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 = 0.226, support = 6.16, residual support = 42.3: O HA1 GLY 59 - HN GLY 59 2.88 +/- 0.06 60.899% * 60.5918% (0.25 10.0 4.94 26.26) = 77.408% kept O HA LYS+ 58 - HN GLY 59 3.56 +/- 0.06 32.469% * 32.5227% (0.13 10.0 10.49 99.01) = 22.152% kept HA GLN 56 - HN GLY 59 7.79 +/- 0.30 3.154% * 6.5953% (0.26 1.0 2.10 0.12) = 0.436% kept HA ASP- 70 - HN GLY 59 10.78 +/- 2.15 1.618% * 0.0670% (0.28 1.0 0.02 0.02) = 0.002% HA ASP- 30 - HN GLY 59 16.53 +/- 1.73 0.358% * 0.0629% (0.26 1.0 0.02 0.02) = 0.000% HB THR 42 - HN GLY 59 19.06 +/- 1.87 0.236% * 0.0382% (0.16 1.0 0.02 0.02) = 0.000% HA SER 113 - HN GLY 59 50.13 +/-14.47 0.281% * 0.0272% (0.11 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN GLY 59 42.18 +/-12.76 0.122% * 0.0440% (0.18 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN GLY 59 35.20 +/-11.26 0.288% * 0.0181% (0.08 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN GLY 59 15.93 +/- 1.60 0.396% * 0.0127% (0.05 1.0 0.02 0.02) = 0.000% HA SER 103 - HN GLY 59 27.40 +/- 7.88 0.178% * 0.0202% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.244, support = 8.35, residual support = 78.8: HB2 LYS+ 58 - HN GLY 59 3.67 +/- 0.52 40.150% * 62.8087% (0.27 9.74 99.01) = 73.390% kept QB GLU- 60 - HN GLY 59 4.39 +/- 0.42 22.780% * 23.3525% (0.19 5.02 28.34) = 15.481% kept HB2 LEU 50 - HN GLY 59 4.48 +/- 1.13 28.961% * 13.1784% (0.15 3.77 15.96) = 11.107% kept QB LYS+ 32 - HN GLY 59 11.57 +/- 1.65 1.451% * 0.1409% (0.29 0.02 0.02) = 0.006% HB VAL 82 - HN GLY 59 12.00 +/- 1.47 1.380% * 0.1409% (0.29 0.02 0.02) = 0.006% HG3 PRO 17 - HN GLY 59 15.24 +/- 2.82 0.871% * 0.1425% (0.30 0.02 0.02) = 0.004% HB2 LYS+ 69 - HN GLY 59 13.03 +/- 2.06 0.940% * 0.0872% (0.18 0.02 0.02) = 0.002% QB GLU- 98 - HN GLY 59 18.46 +/- 4.56 1.190% * 0.0444% (0.09 0.02 0.02) = 0.002% HG2 LYS+ 32 - HN GLY 59 13.05 +/- 1.56 0.943% * 0.0539% (0.11 0.02 0.02) = 0.001% QB GLU- 89 - HN GLY 59 13.85 +/- 2.51 1.024% * 0.0222% (0.05 0.02 0.02) = 0.001% HB VAL 39 - HN GLY 59 18.62 +/- 1.75 0.310% * 0.0284% (0.06 0.02 0.02) = 0.000% Distance limit 3.88 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 = 10.2, residual support = 149.8: HG LEU 57 - HN GLY 59 2.97 +/- 0.70 88.945% * 80.6388% (0.30 10.30 151.68) = 98.764% kept QG2 THR 10 - HN GLY 59 9.66 +/- 1.66 4.656% * 19.1125% (0.28 2.58 0.90) = 1.225% kept HG3 ARG+ 74 - HN GLY 59 11.05 +/- 2.14 4.218% * 0.1562% (0.30 0.02 0.02) = 0.009% QG2 VAL 43 - HN GLY 59 13.69 +/- 1.45 1.564% * 0.0390% (0.08 0.02 0.02) = 0.001% QD1 LEU 37 - HN GLY 59 18.33 +/- 2.01 0.617% * 0.0534% (0.10 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.06 A, kept. Peak 1338 (9.48, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 11.4, residual support = 99.0: T HN LYS+ 58 - HN GLY 59 2.36 +/- 0.19 99.170% * 99.9504% (0.29 10.00 11.44 99.01) = 100.000% kept HN THR 10 - HN GLY 59 12.38 +/- 1.60 0.830% * 0.0496% (0.15 1.00 0.02 0.90) = 0.000% Distance limit 3.58 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 = 0.241, support = 0.996, residual support = 0.377: QG2 ILE 48 - HN GLY 59 5.72 +/- 1.00 49.677% * 26.2393% (0.30 0.52 0.30) = 52.302% kept QG2 THR 10 - HN GLY 59 9.66 +/- 1.66 10.754% * 56.1692% (0.13 2.58 0.90) = 24.236% kept QD1 LEU 61 - HN GLY 59 7.34 +/- 2.05 34.932% * 16.6082% (0.23 0.43 0.02) = 23.279% kept QD2 LEU 35 - HN GLY 59 12.75 +/- 1.99 4.638% * 0.9832% (0.29 0.02 0.02) = 0.183% kept Distance limit 4.27 A violated in 1 structures by 0.65 A, kept. Peak 1340 (3.42, 6.90, 104.17 ppm): 1 chemical-shift based assignment, quality = 0.17, support = 7.51, residual support = 151.7: HA LEU 57 - HN GLY 59 3.76 +/- 0.25 100.000% *100.0000% (0.17 7.51 151.68) = 100.000% kept Distance limit 4.30 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 = 11.8, residual support = 151.7: QD2 LEU 57 - HN GLY 59 2.14 +/- 0.49 100.000% *100.0000% (0.26 11.82 151.68) = 100.000% kept Distance limit 3.39 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 = 5.55, residual support = 26.3: O HA2 GLY 59 - HN GLY 59 2.62 +/- 0.17 99.506% * 99.9116% (0.29 10.0 5.55 26.26) = 100.000% kept HA VAL 43 - HN GLY 59 15.82 +/- 1.07 0.494% * 0.0884% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.226, support = 8.48, residual support = 104.1: QD LYS+ 58 - HN GLY 59 4.64 +/- 0.86 22.329% * 35.1428% (0.26 9.22 99.01) = 36.987% kept HB3 LYS+ 58 - HN GLY 59 3.34 +/- 0.36 40.972% * 16.0392% (0.12 9.03 99.01) = 30.975% kept HB2 LEU 57 - HN GLY 59 4.88 +/- 0.39 14.096% * 36.5520% (0.29 8.48 151.68) = 24.286% kept HB3 GLN 49 - HN GLY 59 5.59 +/- 1.33 15.258% * 10.5438% (0.26 2.76 0.20) = 7.583% kept HG2 ARG+ 47 - HN GLY 59 9.40 +/- 1.77 2.302% * 1.4381% (0.27 0.36 0.02) = 0.156% kept QD LYS+ 66 - HN GLY 59 9.57 +/- 2.45 3.161% * 0.0734% (0.25 0.02 0.02) = 0.011% HG3 LYS+ 34 - HN GLY 59 16.69 +/- 2.91 0.478% * 0.0604% (0.21 0.02 0.02) = 0.001% QB ARG+ 115 - HN GLY 59 49.67 +/-13.45 0.255% * 0.0832% (0.28 0.02 0.02) = 0.001% QD LYS+ 69 - HN GLY 59 12.16 +/- 1.68 0.993% * 0.0174% (0.06 0.02 0.02) = 0.001% HB3 LEU 37 - HN GLY 59 21.74 +/- 1.89 0.155% * 0.0498% (0.17 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.255, support = 2.53, residual support = 0.881: QG2 THR 10 - HN GLY 59 9.66 +/- 1.66 24.062% * 95.8490% (0.26 2.58 0.90) = 98.115% kept HG3 ARG+ 78 - HN GLY 59 10.32 +/- 1.28 19.019% * 0.8090% (0.28 0.02 0.02) = 0.655% kept HB3 LEU 68 - HN GLY 59 11.21 +/- 2.03 17.065% * 0.8090% (0.28 0.02 0.02) = 0.587% kept QG2 THR 14 - HN GLY 59 14.69 +/- 1.14 6.360% * 0.7320% (0.25 0.02 0.02) = 0.198% kept HB3 LYS+ 20 - HN GLY 59 15.08 +/- 2.18 6.536% * 0.5669% (0.19 0.02 0.02) = 0.158% kept HG2 ARG+ 74 - HN GLY 59 11.37 +/- 1.98 16.834% * 0.2185% (0.08 0.02 0.02) = 0.157% kept QG2 THR 2 - HN GLY 59 18.77 +/- 1.50 3.019% * 0.7018% (0.24 0.02 0.02) = 0.090% HG3 LYS+ 20 - HN GLY 59 15.66 +/- 1.82 5.486% * 0.1186% (0.04 0.02 0.02) = 0.028% QG2 THR 111 - HN GLY 59 37.31 +/-10.82 1.619% * 0.1951% (0.07 0.02 0.02) = 0.013% Distance limit 5.09 A violated in 20 structures by 2.64 A, eliminated. Peak unassigned. Peak 1347 (1.32, 6.90, 104.17 ppm): 11 chemical-shift based assignments, quality = 0.213, support = 8.87, residual support = 98.4: HB3 LYS+ 58 - HN GLY 59 3.34 +/- 0.36 57.383% * 31.3536% (0.14 9.03 99.01) = 50.219% kept HG3 LYS+ 58 - HN GLY 59 4.53 +/- 0.66 29.241% * 60.2270% (0.28 8.80 99.01) = 49.157% kept QG2 THR 10 - HN GLY 59 9.66 +/- 1.66 2.818% * 6.4617% (0.10 2.58 0.90) = 0.508% kept HG12 ILE 48 - HN GLY 59 9.72 +/- 0.96 2.624% * 1.3984% (0.10 0.57 0.30) = 0.102% kept HB3 LEU 28 - HN GLY 59 10.61 +/- 2.09 3.242% * 0.0402% (0.08 0.02 0.02) = 0.004% HG2 LYS+ 20 - HN GLY 59 15.27 +/- 2.15 0.745% * 0.1418% (0.29 0.02 0.02) = 0.003% QG LYS+ 92 - HN GLY 59 16.37 +/- 4.82 1.909% * 0.0447% (0.09 0.02 0.02) = 0.002% HB3 LEU 35 - HN GLY 59 14.90 +/- 1.87 0.768% * 0.0936% (0.19 0.02 0.02) = 0.002% HB3 LYS+ 21 - HN GLY 59 18.36 +/- 1.57 0.387% * 0.1051% (0.22 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN GLY 59 14.66 +/- 1.78 0.809% * 0.0402% (0.08 0.02 0.02) = 0.001% QG LYS+ 120 - HN GLY 59 63.24 +/-14.66 0.074% * 0.0936% (0.19 0.02 0.02) = 0.000% Distance limit 4.66 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 = 4.19, residual support = 4.19: HA PHE 51 - HN GLY 59 4.87 +/- 0.57 93.831% * 99.1661% (0.17 4.19 4.19) = 99.945% kept HA LEU 7 - HN GLY 59 12.51 +/- 0.91 6.169% * 0.8339% (0.30 0.02 0.02) = 0.055% Distance limit 5.16 A violated in 0 structures by 0.11 A, kept. 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 = 10.1, residual support = 191.2: O HA LEU 57 - HN LYS+ 58 2.19 +/- 0.02 100.000% *100.0000% (0.67 10.0 10.10 191.22) = 100.000% kept Distance limit 3.46 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 = 0.952, support = 9.88, residual support = 273.8: O HB3 LYS+ 58 - HN LYS+ 58 2.32 +/- 0.31 65.906% * 69.7393% (0.96 10.0 10.03 273.84) = 84.388% kept HG2 LYS+ 58 - HN LYS+ 58 3.61 +/- 0.75 28.554% * 29.7617% (0.90 1.0 9.11 273.84) = 15.603% kept QG2 THR 10 - HN LYS+ 58 9.91 +/- 1.36 1.063% * 0.2664% (0.14 1.0 0.53 0.02) = 0.005% HG2 ARG+ 78 - HN LYS+ 58 8.26 +/- 0.95 1.902% * 0.0345% (0.48 1.0 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN LYS+ 58 12.27 +/- 2.51 0.813% * 0.0567% (0.78 1.0 0.02 0.02) = 0.001% QB ALA 65 - HN LYS+ 58 13.46 +/- 2.50 0.868% * 0.0291% (0.40 1.0 0.02 0.02) = 0.000% QB ALA 13 - HN LYS+ 58 14.97 +/- 1.77 0.346% * 0.0694% (0.96 1.0 0.02 0.02) = 0.000% HG13 ILE 9 - HN LYS+ 58 13.44 +/- 2.64 0.547% * 0.0429% (0.59 1.0 0.02 0.02) = 0.000% Distance limit 3.63 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 = 9.0, residual support = 78.7: HA PHE 51 - HN LYS+ 58 2.60 +/- 0.48 96.967% * 99.6723% (0.92 9.00 78.66) = 99.997% kept HA LEU 7 - HN LYS+ 58 11.50 +/- 0.81 1.464% * 0.0963% (0.40 0.02 0.02) = 0.001% HA THR 11 - HN LYS+ 58 14.28 +/- 1.00 0.826% * 0.1515% (0.63 0.02 0.02) = 0.001% HA MET 46 - HN LYS+ 58 14.50 +/- 0.59 0.743% * 0.0799% (0.33 0.02 0.02) = 0.001% Distance limit 4.07 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 = 0.965, support = 11.4, residual support = 98.8: T HN GLY 59 - HN LYS+ 58 2.36 +/- 0.19 92.291% * 96.8673% (0.97 10.00 11.44 99.01) = 99.743% kept HE22 GLN 56 - HN LYS+ 58 8.21 +/- 1.92 7.423% * 3.0994% (0.13 1.00 4.69 1.77) = 0.257% kept HD22 ASN 88 - HN LYS+ 58 17.56 +/- 2.41 0.286% * 0.0333% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.894, support = 10.3, residual support = 254.9: O HB2 LYS+ 58 - HN LYS+ 58 3.33 +/- 0.36 51.625% * 81.4031% (0.92 10.0 10.78 273.84) = 92.529% kept HB2 LEU 50 - HN LYS+ 58 4.50 +/- 0.86 28.105% * 6.8496% (0.40 1.0 3.87 33.90) = 4.239% kept QB GLU- 60 - HN LYS+ 58 5.66 +/- 0.72 12.904% * 11.3451% (0.71 1.0 3.63 3.15) = 3.223% kept HG3 PRO 17 - HN LYS+ 58 14.01 +/- 2.83 1.337% * 0.0830% (0.94 1.0 0.02 0.02) = 0.002% QB LYS+ 32 - HN LYS+ 58 12.63 +/- 1.91 1.141% * 0.0814% (0.92 1.0 0.02 0.02) = 0.002% HB VAL 82 - HN LYS+ 58 12.55 +/- 1.31 1.096% * 0.0814% (0.92 1.0 0.02 0.02) = 0.002% HB2 LYS+ 69 - HN LYS+ 58 13.40 +/- 2.02 0.933% * 0.0591% (0.67 1.0 0.02 0.30) = 0.001% QB GLU- 98 - HN LYS+ 58 19.38 +/- 4.77 0.915% * 0.0323% (0.37 1.0 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN LYS+ 58 14.29 +/- 1.64 0.758% * 0.0266% (0.30 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LYS+ 58 14.31 +/- 2.54 0.895% * 0.0170% (0.19 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN LYS+ 58 19.10 +/- 1.66 0.291% * 0.0215% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.17 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 = 11.8, residual support = 191.2: QD2 LEU 57 - HN LYS+ 58 2.42 +/- 0.46 100.000% *100.0000% (0.75 11.77 191.22) = 100.000% kept Distance limit 3.77 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 = 0.407, support = 9.76, residual support = 260.2: O HB3 LYS+ 58 - HN LYS+ 58 2.32 +/- 0.31 63.891% * 35.7651% (0.35 10.0 10.03 273.84) = 75.418% kept QD LYS+ 58 - HN LYS+ 58 4.30 +/- 0.46 15.617% * 23.0673% (0.48 1.0 9.37 273.84) = 11.890% kept HB2 LEU 57 - HN LYS+ 58 4.33 +/- 0.19 9.989% * 33.4460% (0.67 1.0 9.62 191.22) = 11.027% kept HB3 GLN 49 - HN LYS+ 58 5.99 +/- 1.14 6.851% * 7.3388% (0.97 1.0 1.46 0.02) = 1.659% kept QD LYS+ 66 - HN LYS+ 58 10.94 +/- 2.25 0.921% * 0.1010% (0.97 1.0 0.02 0.02) = 0.003% HG2 ARG+ 47 - HN LYS+ 58 10.46 +/- 1.61 0.817% * 0.0532% (0.51 1.0 0.02 0.02) = 0.001% HB VAL 73 - HN LYS+ 58 8.94 +/- 1.29 1.328% * 0.0225% (0.22 1.0 0.02 0.02) = 0.001% QB ARG+ 115 - HN LYS+ 58 50.28 +/-13.83 0.133% * 0.0614% (0.59 1.0 0.02 0.02) = 0.000% HB3 LEU 37 - HN LYS+ 58 22.39 +/- 1.60 0.079% * 0.0934% (0.90 1.0 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN LYS+ 58 17.29 +/- 2.49 0.232% * 0.0312% (0.30 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HN LYS+ 58 18.65 +/- 1.80 0.141% * 0.0200% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.853, support = 12.2, residual support = 265.0: O HA LYS+ 58 - HN LYS+ 58 2.87 +/- 0.03 73.645% * 77.9502% (0.88 10.0 12.38 273.84) = 95.581% kept HA1 GLY 59 - HN LYS+ 58 5.00 +/- 0.17 14.279% * 13.8403% (0.37 1.0 8.49 99.01) = 3.290% kept HA GLN 56 - HN LYS+ 58 5.90 +/- 0.18 8.573% * 7.8804% (0.40 1.0 4.41 1.77) = 1.125% kept HA ASP- 70 - HN LYS+ 58 11.50 +/- 2.01 1.458% * 0.0802% (0.90 1.0 0.02 0.74) = 0.002% HA ASP- 30 - HN LYS+ 58 17.77 +/- 1.44 0.332% * 0.0839% (0.94 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN LYS+ 58 15.83 +/- 1.36 0.472% * 0.0492% (0.55 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN LYS+ 58 42.83 +/-13.36 0.204% * 0.0852% (0.96 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN LYS+ 58 14.29 +/- 2.56 0.796% * 0.0172% (0.19 1.0 0.02 0.02) = 0.000% HB THR 42 - HN LYS+ 58 20.05 +/- 1.90 0.241% * 0.0134% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.708, support = 11.2, residual support = 189.8: HG LEU 57 - HN LYS+ 58 3.63 +/- 0.51 68.502% * 92.6875% (0.71 11.29 191.22) = 99.248% kept QG2 THR 10 - HN LYS+ 58 9.91 +/- 1.36 4.358% * 5.5103% (0.91 0.53 0.02) = 0.375% kept QG1 VAL 73 - HN LYS+ 58 6.74 +/- 1.45 17.337% * 1.3089% (0.30 0.38 0.02) = 0.355% kept HG3 ARG+ 74 - HN LYS+ 58 10.07 +/- 1.80 6.185% * 0.1728% (0.75 0.02 0.02) = 0.017% QG1 VAL 97 - HN LYS+ 58 18.05 +/- 3.96 1.948% * 0.0698% (0.30 0.02 0.02) = 0.002% QD1 LEU 37 - HN LYS+ 58 18.88 +/- 1.76 0.575% * 0.1810% (0.78 0.02 0.02) = 0.002% QG1 VAL 39 - HN LYS+ 58 15.73 +/- 1.90 1.095% * 0.0698% (0.30 0.02 0.02) = 0.001% Distance limit 4.55 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 = 0.916, support = 11.0, residual support = 189.2: QD1 LEU 57 - HN LYS+ 58 4.54 +/- 0.43 42.598% * 95.6126% (0.92 11.06 191.22) = 98.941% kept QG2 ILE 48 - HN LYS+ 58 6.73 +/- 0.79 14.272% * 2.0497% (0.17 1.28 0.14) = 0.711% kept QG2 THR 10 - HN LYS+ 58 9.91 +/- 1.36 4.994% * 1.6864% (0.34 0.53 0.02) = 0.205% kept QD1 ILE 79 - HN LYS+ 58 6.21 +/- 1.00 19.656% * 0.1729% (0.92 0.02 0.02) = 0.083% QG2 VAL 73 - HN LYS+ 58 7.60 +/- 0.96 10.729% * 0.1687% (0.90 0.02 0.02) = 0.044% QG1 VAL 82 - HN LYS+ 58 10.39 +/- 1.36 4.288% * 0.0961% (0.51 0.02 0.02) = 0.010% QG2 VAL 4 - HN LYS+ 58 15.65 +/- 0.98 1.086% * 0.1729% (0.92 0.02 0.02) = 0.005% QD2 LEU 35 - HN LYS+ 58 13.01 +/- 1.94 2.376% * 0.0407% (0.22 0.02 0.02) = 0.002% Distance limit 4.96 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 = 0.516, support = 8.93, residual support = 57.2: T HN ASP- 52 - HN LYS+ 58 3.85 +/- 0.45 80.692% * 91.2306% (0.51 10.00 8.97 57.46) = 99.539% kept HN ASP- 70 - HN LYS+ 58 11.81 +/- 2.14 3.913% * 8.4735% (0.97 1.00 0.98 0.74) = 0.448% kept HN ASP- 55 - HN LYS+ 58 7.23 +/- 0.39 13.495% * 0.0535% (0.30 1.00 0.02 0.02) = 0.010% HN ASP- 90 - HN LYS+ 58 17.72 +/- 2.06 1.087% * 0.1555% (0.88 1.00 0.02 0.02) = 0.002% HN SER 103 - HN LYS+ 58 27.67 +/- 7.66 0.465% * 0.0386% (0.22 1.00 0.02 0.02) = 0.000% HN THR 111 - HN LYS+ 58 44.66 +/-13.56 0.348% * 0.0482% (0.27 1.00 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 = 7.35, residual support = 99.0: HA2 GLY 59 - HN LYS+ 58 4.73 +/- 0.19 100.000% *100.0000% (0.17 7.35 99.01) = 100.000% kept Distance limit 5.40 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 = 0.67, support = 8.98, residual support = 78.7: QD PHE 51 - HN LYS+ 58 3.57 +/- 0.40 95.814% * 99.6943% (0.67 8.98 78.66) = 99.987% kept QD TYR 5 - HN LYS+ 58 10.70 +/- 0.95 4.186% * 0.3057% (0.92 0.02 0.02) = 0.013% Distance limit 5.34 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 = 0.75, support = 4.7, residual support = 95.9: O HB ILE 9 - HN ILE 9 2.92 +/- 0.53 27.650% * 73.8430% (0.76 10.0 5.04 106.78) = 84.420% kept QB MET 18 - HN ILE 9 3.44 +/- 1.29 24.390% * 10.6974% (0.68 1.0 3.22 36.38) = 10.788% kept HB ILE 79 - HN ILE 9 4.52 +/- 1.07 13.235% * 6.8938% (0.83 1.0 1.71 42.95) = 3.772% kept HB2 GLU- 19 - HN ILE 9 7.19 +/- 1.06 2.392% * 3.5530% (0.48 1.0 1.51 0.02) = 0.351% kept HG3 MET 46 - HN ILE 48 6.44 +/- 1.42 4.478% * 1.3171% (0.07 1.0 3.64 15.49) = 0.244% kept HG3 GLN 49 - HN ILE 48 5.85 +/- 1.25 6.229% * 0.7517% (0.02 1.0 7.06 59.87) = 0.194% kept HG3 GLU- 60 - HN ILE 48 5.17 +/- 1.37 6.948% * 0.6207% (0.08 1.0 1.62 11.80) = 0.178% kept HG3 GLU- 60 - HN ILE 9 13.72 +/- 1.87 0.399% * 1.7153% (1.00 1.0 0.36 0.02) = 0.028% HG3 MET 46 - HN ILE 9 9.79 +/- 1.99 3.468% * 0.0914% (0.94 1.0 0.02 0.34) = 0.013% QB LYS+ 99 - HN ILE 9 18.61 +/- 6.64 1.128% * 0.0807% (0.83 1.0 0.02 0.02) = 0.004% HB3 LYS+ 34 - HN ILE 9 10.80 +/- 1.97 0.783% * 0.0867% (0.89 1.0 0.02 0.02) = 0.003% HG3 GLN 49 - HN ILE 9 10.85 +/- 1.39 0.820% * 0.0269% (0.28 1.0 0.02 0.02) = 0.001% QG MET 96 - HN ILE 9 19.04 +/- 4.58 0.302% * 0.0433% (0.45 1.0 0.02 0.02) = 0.001% HB3 MET 26 - HN ILE 9 13.32 +/- 1.28 0.325% * 0.0363% (0.37 1.0 0.02 0.02) = 0.000% QG MET 102 - HN ILE 9 21.75 +/- 7.48 0.178% * 0.0625% (0.64 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 9 20.16 +/- 4.92 0.156% * 0.0508% (0.52 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN ILE 48 8.88 +/- 0.94 1.193% * 0.0064% (0.07 1.0 0.02 0.02) = 0.000% QG MET 102 - HN ILE 48 20.16 +/- 5.91 1.512% * 0.0050% (0.05 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN ILE 48 10.43 +/- 1.46 1.030% * 0.0059% (0.06 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN ILE 48 11.16 +/- 1.56 0.775% * 0.0069% (0.07 1.0 0.02 0.02) = 0.000% QB MET 18 - HN ILE 48 12.15 +/- 1.67 0.536% * 0.0053% (0.05 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN ILE 48 17.13 +/- 4.44 0.497% * 0.0040% (0.04 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN ILE 48 16.68 +/- 3.67 0.273% * 0.0064% (0.07 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN ILE 48 11.58 +/- 1.86 0.566% * 0.0029% (0.03 1.0 0.02 0.02) = 0.000% QG MET 96 - HN ILE 48 16.06 +/- 4.09 0.456% * 0.0034% (0.04 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 9 52.24 +/-13.24 0.020% * 0.0738% (0.76 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ILE 48 16.77 +/- 1.68 0.236% * 0.0037% (0.04 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN ILE 48 50.34 +/-12.44 0.025% * 0.0059% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.87 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 = 2.44, residual support = 6.88: O HA GLU- 8 - HN ILE 9 2.41 +/- 0.17 95.866% * 99.9124% (0.60 10.0 2.44 6.88) = 99.998% kept HA PHE 16 - HN ILE 9 8.49 +/- 1.11 2.923% * 0.0739% (0.45 1.0 0.02 0.02) = 0.002% HA GLU- 8 - HN ILE 48 12.17 +/- 1.07 0.822% * 0.0079% (0.05 1.0 0.02 0.02) = 0.000% HA PHE 16 - HN ILE 48 15.50 +/- 1.37 0.389% * 0.0059% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.385, support = 1.37, residual support = 4.39: HG3 PRO 17 - HN ILE 9 7.73 +/- 1.51 4.218% * 21.6815% (0.72 0.86 0.41) = 19.117% kept HG LEU 35 - HN ILE 9 6.91 +/- 3.45 10.106% * 8.1280% (0.48 0.48 0.18) = 17.172% kept HB3 MET 46 - HN ILE 9 9.88 +/- 1.76 5.891% * 11.3477% (0.31 1.06 0.34) = 13.976% kept QB GLU- 60 - HN ILE 48 4.14 +/- 1.51 23.646% * 1.9237% (0.01 3.99 11.80) = 9.509% kept HB2 LEU 35 - HN ILE 9 7.84 +/- 2.91 4.838% * 8.5641% (0.48 0.51 0.18) = 8.662% kept HG2 LYS+ 32 - HN ILE 48 6.89 +/- 1.83 6.391% * 5.4791% (0.07 2.22 16.32) = 7.320% kept HB VAL 82 - HN ILE 9 10.68 +/- 1.71 1.562% * 21.6578% (0.76 0.82 0.02) = 7.072% kept HB2 LEU 50 - HN ILE 48 8.01 +/- 0.58 2.772% * 7.2376% (0.08 2.72 3.63) = 4.194% kept HB3 MET 46 - HN ILE 48 6.43 +/- 0.75 6.576% * 2.8360% (0.02 3.34 15.49) = 3.899% kept QB LYS+ 32 - HN ILE 48 5.61 +/- 2.17 13.358% * 1.2937% (0.06 0.61 16.32) = 3.613% kept HB VAL 82 - HN ILE 48 7.67 +/- 1.00 4.757% * 3.6091% (0.06 1.71 15.37) = 3.589% kept QB GLU- 60 - HN ILE 9 11.11 +/- 1.47 1.092% * 3.9243% (0.17 0.64 0.02) = 0.896% kept QB LYS+ 32 - HN ILE 9 9.86 +/- 3.07 4.564% * 0.5314% (0.76 0.02 0.02) = 0.507% kept HB2 LEU 50 - HN ILE 9 10.30 +/- 1.81 1.620% * 0.6711% (0.96 0.02 0.02) = 0.227% kept HG2 LYS+ 32 - HN ILE 9 11.97 +/- 2.77 1.384% * 0.6237% (0.89 0.02 0.02) = 0.180% kept HB2 LYS+ 58 - HN ILE 9 14.33 +/- 1.50 0.480% * 0.2610% (0.37 0.02 0.02) = 0.026% HG LEU 35 - HN ILE 48 9.27 +/- 1.87 2.316% * 0.0268% (0.04 0.02 0.02) = 0.013% HB2 LEU 35 - HN ILE 48 9.03 +/- 1.69 2.210% * 0.0268% (0.04 0.02 0.02) = 0.012% HB2 LYS+ 69 - HN ILE 9 17.57 +/- 1.35 0.264% * 0.1073% (0.15 0.02 0.02) = 0.006% HG3 PRO 17 - HN ILE 48 15.53 +/- 2.38 0.547% * 0.0400% (0.06 0.02 0.02) = 0.005% HB2 LYS+ 58 - HN ILE 48 10.97 +/- 1.54 1.011% * 0.0207% (0.03 0.02 0.14) = 0.004% HB2 LYS+ 69 - HN ILE 48 15.24 +/- 1.48 0.397% * 0.0085% (0.01 0.02 0.02) = 0.001% Distance limit 4.76 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 = 0.658, support = 4.33, residual support = 100.5: HG12 ILE 9 - HN ILE 9 3.02 +/- 1.00 43.365% * 64.1486% (0.72 4.13 106.78) = 89.092% kept HB3 ARG+ 47 - HN ILE 48 3.84 +/- 0.48 25.297% * 10.8501% (0.07 7.14 55.19) = 8.791% kept HG12 ILE 79 - HN ILE 9 6.61 +/- 1.17 5.833% * 4.5371% (0.28 0.76 42.95) = 0.848% kept QD LYS+ 32 - HN ILE 48 6.08 +/- 2.40 15.454% * 1.2239% (0.02 2.60 16.32) = 0.606% kept HB2 LYS+ 21 - HN ILE 9 10.09 +/- 1.44 1.418% * 7.0978% (0.80 0.41 0.76) = 0.322% kept HB3 ARG+ 47 - HN ILE 9 11.60 +/- 1.66 0.847% * 9.4618% (0.89 0.49 0.02) = 0.257% kept QG LYS+ 33 - HN ILE 48 10.52 +/- 0.98 1.219% * 0.7402% (0.08 0.45 2.66) = 0.029% HB3 LYS+ 58 - HN ILE 48 10.48 +/- 1.11 1.213% * 0.6506% (0.07 0.42 0.14) = 0.025% HG12 ILE 9 - HN ILE 48 11.46 +/- 1.55 1.069% * 0.3293% (0.06 0.27 0.02) = 0.011% HB3 LYS+ 58 - HN ILE 9 13.11 +/- 1.45 0.691% * 0.3925% (0.91 0.02 0.02) = 0.009% QG LYS+ 33 - HN ILE 9 13.20 +/- 1.49 0.524% * 0.4126% (0.96 0.02 0.02) = 0.007% QD LYS+ 32 - HN ILE 9 12.04 +/- 2.53 0.788% * 0.1189% (0.28 0.02 0.02) = 0.003% HG12 ILE 79 - HN ILE 48 8.76 +/- 1.17 1.976% * 0.0094% (0.02 0.02 0.02) = 0.001% HB2 LYS+ 21 - HN ILE 48 16.62 +/- 1.72 0.307% * 0.0271% (0.06 0.02 0.02) = 0.000% Distance limit 4.52 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 = 0.869, support = 4.56, residual support = 98.7: QD1 ILE 9 - HN ILE 9 3.04 +/- 0.98 26.536% * 31.8737% (0.94 4.71 106.78) = 50.900% kept QG2 ILE 9 - HN ILE 9 3.42 +/- 0.56 19.820% * 30.8891% (0.86 4.97 106.78) = 36.843% kept QG2 ILE 79 - HN ILE 9 4.28 +/- 0.97 13.751% * 8.2786% (0.56 2.04 42.95) = 6.851% kept QG2 THR 10 - HN ILE 9 6.12 +/- 0.53 3.020% * 21.2254% (0.74 4.01 51.84) = 3.858% kept QD1 LEU 7 - HN ILE 9 6.24 +/- 0.67 2.895% * 4.0315% (0.48 1.16 1.83) = 0.702% kept QG2 THR 10 - HN ILE 48 5.87 +/- 1.12 4.105% * 2.2025% (0.06 5.25 9.79) = 0.544% kept QG2 VAL 84 - HN ILE 48 4.87 +/- 0.88 6.723% * 0.6339% (0.05 1.84 0.02) = 0.256% kept QG2 VAL 39 - HN ILE 9 9.34 +/- 1.92 1.420% * 0.1196% (0.83 0.02 0.02) = 0.010% QD1 LEU 68 - HN ILE 9 9.45 +/- 1.20 0.923% * 0.1419% (0.99 0.02 0.02) = 0.008% QD1 LEU 50 - HN ILE 9 9.99 +/- 1.42 0.972% * 0.1040% (0.72 0.02 0.02) = 0.006% QD2 LEU 37 - HN ILE 9 10.91 +/- 2.00 0.553% * 0.1382% (0.96 0.02 0.02) = 0.005% QG2 VAL 84 - HN ILE 9 11.44 +/- 1.27 0.627% * 0.0869% (0.60 0.02 0.02) = 0.003% QG1 VAL 84 - HN ILE 9 13.07 +/- 1.24 0.359% * 0.1284% (0.89 0.02 0.02) = 0.003% QG1 VAL 84 - HN ILE 48 6.37 +/- 0.92 4.131% * 0.0102% (0.07 0.02 0.02) = 0.003% QG2 ILE 79 - HN ILE 48 5.59 +/- 0.86 4.955% * 0.0064% (0.04 0.02 0.02) = 0.002% QD1 ILE 9 - HN ILE 48 9.24 +/- 1.76 2.080% * 0.0107% (0.07 0.02 0.02) = 0.001% QG2 ILE 9 - HN ILE 48 8.62 +/- 1.60 1.941% * 0.0098% (0.07 0.02 0.02) = 0.001% QD1 LEU 68 - HN ILE 48 9.34 +/- 1.30 1.401% * 0.0112% (0.08 0.02 0.02) = 0.001% HG LEU 71 - HN ILE 9 15.66 +/- 1.55 0.185% * 0.0589% (0.41 0.02 0.02) = 0.001% QD1 LEU 50 - HN ILE 48 8.91 +/- 0.35 0.933% * 0.0082% (0.06 0.02 3.63) = 0.000% QD1 LEU 7 - HN ILE 48 9.10 +/- 1.00 1.058% * 0.0055% (0.04 0.02 0.02) = 0.000% QG2 VAL 39 - HN ILE 48 11.11 +/- 1.37 0.539% * 0.0095% (0.07 0.02 0.02) = 0.000% QD2 LEU 37 - HN ILE 48 13.07 +/- 1.59 0.370% * 0.0110% (0.08 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 48 9.81 +/- 1.61 0.702% * 0.0047% (0.03 0.02 0.02) = 0.000% Distance limit 4.61 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 = 5.45, residual support = 106.8: O HA ILE 9 - HN ILE 9 2.89 +/- 0.03 96.914% * 99.9921% (0.83 10.0 5.45 106.78) = 100.000% kept HA ILE 9 - HN ILE 48 9.89 +/- 1.48 3.086% * 0.0079% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.65 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 = 6.01, residual support = 36.4: T HN MET 18 - HN ILE 9 3.18 +/- 1.19 60.472% * 99.6697% (0.86 10.00 6.02 36.38) = 99.939% kept HN THR 62 - HN ILE 48 5.17 +/- 1.55 30.902% * 0.0989% (0.02 1.00 0.87 0.02) = 0.051% HN TYR 5 - HN ILE 9 11.49 +/- 0.77 2.903% * 0.1146% (0.99 1.00 0.02 0.02) = 0.006% T HN MET 18 - HN ILE 48 12.93 +/- 1.32 3.118% * 0.0790% (0.07 10.00 0.02 0.02) = 0.004% HN THR 62 - HN ILE 9 15.39 +/- 1.56 1.019% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HN TYR 5 - HN ILE 48 14.68 +/- 1.13 1.585% * 0.0091% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 1 structures by 0.11 A, kept. Peak 1390 (8.12, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.976, support = 3.31, residual support = 6.88: HN GLU- 8 - HN ILE 9 4.15 +/- 0.46 77.797% * 97.4529% (0.98 3.31 6.88) = 99.963% kept HN GLY 25 - HN ILE 9 15.11 +/- 1.17 1.764% * 0.4356% (0.72 0.02 0.02) = 0.010% HN TYR 100 - HN ILE 9 21.35 +/- 6.85 2.547% * 0.2046% (0.34 0.02 0.02) = 0.007% HN THR 106 - HN ILE 9 30.45 +/- 9.92 1.039% * 0.3638% (0.60 0.02 0.02) = 0.005% HN LEU 71 - HN ILE 9 15.82 +/- 1.34 1.489% * 0.2251% (0.37 0.02 0.02) = 0.004% HN THR 2 - HN ILE 9 21.91 +/- 0.75 0.560% * 0.5203% (0.86 0.02 0.02) = 0.004% HN GLU- 8 - HN ILE 48 11.88 +/- 1.14 4.430% * 0.0466% (0.08 0.02 0.02) = 0.003% HN LEU 71 - HN ILE 48 11.32 +/- 1.55 4.926% * 0.0178% (0.03 0.02 0.02) = 0.001% HN GLY 25 - HN ILE 48 14.38 +/- 1.48 2.430% * 0.0345% (0.06 0.02 0.02) = 0.001% HN LYS+ 119 - HN ILE 9 64.55 +/-15.28 0.110% * 0.5674% (0.94 0.02 0.02) = 0.001% HN THR 106 - HN ILE 48 28.65 +/- 8.73 1.177% * 0.0288% (0.05 0.02 0.02) = 0.000% HN THR 2 - HN ILE 48 22.67 +/- 1.30 0.528% * 0.0412% (0.07 0.02 0.02) = 0.000% HN TYR 100 - HN ILE 48 19.66 +/- 4.29 1.091% * 0.0162% (0.03 0.02 0.02) = 0.000% HN LYS+ 119 - HN ILE 48 62.78 +/-14.16 0.113% * 0.0450% (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 = 0.78, support = 3.69, residual support = 40.3: QG2 THR 10 - HN ILE 9 6.12 +/- 0.53 12.737% * 77.1779% (0.98 4.01 51.84) = 72.858% kept QG2 THR 10 - HN ILE 48 5.87 +/- 1.12 18.082% * 8.0087% (0.08 5.25 9.79) = 10.733% kept QB ALA 81 - HN ILE 9 5.33 +/- 0.97 22.607% * 6.1824% (0.52 0.60 5.75) = 10.359% kept QB ALA 81 - HN ILE 48 4.81 +/- 1.03 28.743% * 1.5446% (0.04 1.89 23.83) = 3.290% kept HB3 LEU 50 - HN ILE 48 8.14 +/- 0.36 5.159% * 5.4888% (0.08 3.61 3.63) = 2.099% kept QD2 LEU 71 - HN ILE 48 7.56 +/- 1.54 9.080% * 0.8309% (0.08 0.55 0.02) = 0.559% kept HB3 LEU 50 - HN ILE 9 11.15 +/- 1.40 2.339% * 0.3834% (0.98 0.02 0.02) = 0.066% QD2 LEU 71 - HN ILE 9 13.33 +/- 1.39 1.253% * 0.3834% (0.98 0.02 0.02) = 0.036% 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 = 0.114, support = 3.1, residual support = 10.9: HG2 GLU- 60 - HN ILE 48 4.91 +/- 1.57 82.516% * 46.5147% (0.06 3.34 11.80) = 92.202% kept HG2 GLU- 60 - HN ILE 9 13.66 +/- 1.98 6.095% * 52.5034% (0.76 0.30 0.02) = 7.687% kept HG2 GLN 56 - HN ILE 9 17.29 +/- 1.53 4.527% * 0.9098% (0.20 0.02 0.02) = 0.099% HG2 GLN 56 - HN ILE 48 15.67 +/- 1.45 6.862% * 0.0721% (0.02 0.02 0.02) = 0.012% Distance limit 5.44 A violated in 1 structures by 0.32 A, kept. Peak 1394 (4.79, 8.40, 122.50 ppm): 2 chemical-shift based assignments, quality = 0.186, support = 6.56, residual support = 69.0: O HA GLN 49 - HN LEU 50 2.23 +/- 0.07 99.878% * 99.6180% (0.19 10.0 6.56 69.03) = 100.000% kept HA GLN 49 - HN ARG+ 110 39.97 +/-11.89 0.122% * 0.3820% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 4.55 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 = 0.998, residual support = 4.18: O HA LYS+ 109 - HN ARG+ 110 2.21 +/- 0.08 86.415% * 96.6201% (0.88 10.0 1.00 4.19) = 99.779% kept HA THR 111 - HN ARG+ 110 5.16 +/- 0.28 7.196% * 2.5326% (0.97 1.0 0.24 1.00) = 0.218% kept HB THR 62 - HN LEU 50 10.13 +/- 0.99 1.032% * 0.0504% (0.23 1.0 0.02 0.02) = 0.001% HA LEU 35 - HN ARG+ 110 38.68 +/-11.51 0.310% * 0.1647% (0.75 1.0 0.02 0.02) = 0.001% HB2 SER 27 - HN ARG+ 110 39.66 +/-11.72 0.265% * 0.1394% (0.63 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN LEU 50 8.17 +/- 1.72 2.926% * 0.0125% (0.06 1.0 0.02 0.02) = 0.000% HA LEU 35 - HN LEU 50 14.18 +/- 1.76 0.379% * 0.0429% (0.20 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HN LEU 50 13.75 +/- 1.77 0.448% * 0.0364% (0.17 1.0 0.02 0.02) = 0.000% HB THR 62 - HN ARG+ 110 39.95 +/-11.08 0.048% * 0.1932% (0.88 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN LEU 50 39.15 +/-12.60 0.166% * 0.0504% (0.23 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN LEU 50 11.39 +/- 0.53 0.656% * 0.0111% (0.05 1.0 0.02 0.02) = 0.000% HA LEU 71 - HN ARG+ 110 41.46 +/-13.28 0.066% * 0.0480% (0.22 1.0 0.02 0.02) = 0.000% HA THR 111 - HN LEU 50 44.78 +/-12.57 0.056% * 0.0557% (0.25 1.0 0.02 0.02) = 0.000% HA VAL 82 - HN ARG+ 110 37.85 +/- 9.24 0.037% * 0.0426% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.159, support = 7.38, residual support = 188.1: O HA LEU 28 - HN LEU 28 2.69 +/- 0.03 70.370% * 67.2142% (0.15 10.0 7.49 212.74) = 85.365% kept HB3 SER 27 - HN LEU 28 3.87 +/- 0.32 25.601% * 31.6373% (0.21 1.0 6.79 44.43) = 14.618% kept HD3 PRO 23 - HN LEU 28 8.25 +/- 0.66 2.676% * 0.2307% (0.52 1.0 0.02 0.02) = 0.011% HA GLU- 36 - HN LEU 28 13.68 +/- 0.92 0.565% * 0.2074% (0.46 1.0 0.02 0.02) = 0.002% QA GLY 86 - HN LEU 28 18.19 +/- 1.13 0.239% * 0.2959% (0.66 1.0 0.02 0.02) = 0.001% HA2 GLY 76 - HN LEU 28 17.70 +/- 1.23 0.265% * 0.2192% (0.49 1.0 0.02 0.02) = 0.001% QA GLY 87 - HN LEU 28 17.58 +/- 1.89 0.284% * 0.1953% (0.44 1.0 0.02 0.02) = 0.001% Distance limit 3.51 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 = 0.633, support = 7.46, residual support = 212.7: O HB3 LEU 28 - HN LEU 28 2.49 +/- 0.57 68.309% * 88.2904% (0.65 10.0 7.44 212.74) = 95.608% kept HG LEU 28 - HN LEU 28 4.05 +/- 0.41 24.873% * 11.1244% (0.21 1.0 7.88 212.74) = 4.386% kept HG3 ARG+ 47 - HN LEU 28 12.16 +/- 1.58 0.887% * 0.0865% (0.64 1.0 0.02 0.14) = 0.001% HB3 LEU 35 - HN LEU 28 11.67 +/- 1.19 1.010% * 0.0592% (0.44 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LEU 28 12.39 +/- 2.23 0.996% * 0.0587% (0.43 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - HN LEU 28 13.46 +/- 1.11 0.512% * 0.0883% (0.65 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - HN LEU 28 13.23 +/- 1.34 0.525% * 0.0699% (0.52 1.0 0.02 0.02) = 0.001% HG3 LYS+ 58 - HN LEU 28 13.17 +/- 2.54 1.198% * 0.0282% (0.21 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - HN LEU 28 34.20 +/-10.70 0.303% * 0.0865% (0.64 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 28 12.02 +/- 1.46 0.782% * 0.0259% (0.19 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HN LEU 28 13.74 +/- 1.61 0.584% * 0.0228% (0.17 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 28 62.17 +/-14.22 0.021% * 0.0592% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.37 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 = 7.44, residual support = 212.7: O HB2 LEU 28 - HN LEU 28 2.69 +/- 0.38 95.918% * 99.8291% (0.67 10.0 7.44 212.74) = 99.998% kept HB2 LYS+ 34 - HN LEU 28 10.50 +/- 1.00 2.006% * 0.0378% (0.25 1.0 0.02 0.02) = 0.001% HB VAL 43 - HN LEU 28 11.48 +/- 1.49 1.747% * 0.0378% (0.25 1.0 0.02 0.02) = 0.001% HG3 GLN 56 - HN LEU 28 18.96 +/- 2.57 0.330% * 0.0953% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.50 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 = 6.72, residual support = 44.4: O HA SER 27 - HN LEU 28 2.27 +/- 0.08 94.555% * 95.4825% (0.56 10.0 6.73 44.43) = 99.768% kept HA ASP- 63 - HN LEU 28 6.99 +/- 0.73 4.891% * 4.2913% (0.61 1.0 0.84 10.67) = 0.232% kept HA ASN 88 - HN LEU 28 21.22 +/- 1.60 0.126% * 0.1103% (0.65 1.0 0.02 0.02) = 0.000% HA ASP- 52 - HN LEU 28 16.88 +/- 1.89 0.266% * 0.0513% (0.30 1.0 0.02 0.02) = 0.000% HA MET 18 - HN LEU 28 19.21 +/- 1.23 0.162% * 0.0647% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.08 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 = 7.57, residual support = 212.7: QD1 LEU 28 - HN LEU 28 3.89 +/- 0.63 100.000% *100.0000% (0.12 7.57 212.74) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.01 A, kept. Peak 1401 (0.82, 8.31, 122.50 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 5.57, residual support = 149.3: QD2 LEU 28 - HN LEU 28 3.62 +/- 0.71 43.619% * 61.8772% (0.13 7.51 212.74) = 69.781% kept HG LEU 71 - HN LEU 28 4.78 +/- 1.75 33.275% * 34.7944% (0.52 1.09 2.77) = 29.934% kept QD2 LEU 61 - HN LEU 28 7.74 +/- 1.55 7.912% * 0.7225% (0.59 0.02 27.30) = 0.148% kept QG2 ILE 79 - HN LEU 28 8.70 +/- 1.18 4.451% * 0.5052% (0.41 0.02 0.02) = 0.058% QG2 VAL 84 - HN LEU 28 10.84 +/- 0.97 1.770% * 0.4715% (0.38 0.02 0.02) = 0.022% QG2 THR 10 - HN LEU 28 12.02 +/- 1.46 1.300% * 0.5425% (0.44 0.02 0.02) = 0.018% QG2 ILE 9 - HN LEU 28 12.29 +/- 2.26 1.462% * 0.2571% (0.21 0.02 0.02) = 0.010% QD2 LEU 7 - HN LEU 28 10.53 +/- 1.47 2.553% * 0.1285% (0.10 0.02 0.02) = 0.008% QG1 VAL 84 - HN LEU 28 11.65 +/- 1.10 1.414% * 0.2316% (0.19 0.02 0.02) = 0.008% QD1 ILE 9 - HN LEU 28 12.33 +/- 2.06 1.480% * 0.1854% (0.15 0.02 0.02) = 0.007% QG2 VAL 39 - HN LEU 28 14.61 +/- 1.38 0.764% * 0.2841% (0.23 0.02 0.02) = 0.006% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 1402 (9.35, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.67, support = 11.2, residual support = 111.4: T HN ASN 29 - HN LEU 28 2.95 +/- 0.08 100.000% *100.0000% (0.67 10.00 11.18 111.42) = 100.000% kept Distance limit 3.84 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 = 7.38, residual support = 165.9: HA2 GLY 64 - HN LEU 28 2.52 +/- 0.56 100.000% *100.0000% (0.67 7.38 165.92) = 100.000% kept Distance limit 4.32 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 = 7.34, residual support = 44.4: HB2 SER 27 - HN LEU 28 3.35 +/- 0.25 86.697% * 98.4960% (0.46 7.35 44.43) = 99.970% kept HA SER 95 - HN LEU 28 19.02 +/- 7.37 4.815% * 0.2835% (0.49 0.02 0.02) = 0.016% HA VAL 82 - HN LEU 28 15.77 +/- 0.95 0.914% * 0.3904% (0.68 0.02 0.02) = 0.004% HA LYS+ 69 - HN LEU 28 9.49 +/- 1.13 4.971% * 0.0684% (0.12 0.02 0.02) = 0.004% HA ASP- 75 - HN LEU 28 14.50 +/- 1.38 1.298% * 0.2054% (0.36 0.02 0.02) = 0.003% HA ASP- 55 - HN LEU 28 19.47 +/- 1.75 0.528% * 0.2984% (0.52 0.02 0.02) = 0.002% HA LYS+ 109 - HN LEU 28 38.07 +/-11.62 0.613% * 0.1605% (0.28 0.02 0.02) = 0.001% HA THR 111 - HN LEU 28 43.57 +/-11.93 0.163% * 0.0974% (0.17 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.03 A, kept. Peak 1405 (7.38, 8.31, 122.50 ppm): 3 chemical-shift based assignments, quality = 0.586, support = 2.0, residual support = 6.83: HN LYS+ 66 - HN LEU 28 4.09 +/- 0.57 97.217% * 99.2559% (0.59 2.00 6.83) = 99.989% kept HD22 ASN 12 - HN LEU 28 17.44 +/- 2.18 1.741% * 0.3534% (0.21 0.02 0.02) = 0.006% QE PHE 16 - HN LEU 28 19.41 +/- 1.51 1.043% * 0.3906% (0.23 0.02 0.02) = 0.004% Distance limit 4.87 A violated in 0 structures by 0.01 A, kept. Peak 1406 (8.95, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.674, support = 6.07, residual support = 44.4: T HN SER 27 - HN LEU 28 4.34 +/- 0.18 100.000% *100.0000% (0.67 10.00 6.07 44.43) = 100.000% kept Distance limit 5.05 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 = 0.597, support = 4.36, residual support = 16.3: O HA TYR 100 - HN GLU- 101 2.69 +/- 0.32 50.035% * 96.9534% (0.61 10.0 4.42 16.70) = 97.644% kept O HA ASP- 112 - HN ASP- 112 2.80 +/- 0.07 43.545% * 2.6841% (0.02 10.0 1.80 0.93) = 2.353% kept HA PHE 91 - HN GLU- 101 17.15 +/- 6.22 1.653% * 0.0412% (0.26 1.0 0.02 0.02) = 0.001% HA SER 45 - HN GLU- 101 19.25 +/- 6.51 1.104% * 0.0371% (0.23 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HN GLU- 101 23.87 +/- 8.32 0.619% * 0.0333% (0.21 1.0 0.02 0.02) = 0.000% HB THR 10 - HN GLU- 101 21.97 +/- 5.37 0.144% * 0.1263% (0.80 1.0 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 101 13.30 +/- 2.24 0.739% * 0.0181% (0.11 1.0 0.02 0.02) = 0.000% HB THR 10 - HN LEU 28 14.77 +/- 2.12 0.352% * 0.0102% (0.06 1.0 0.02 0.02) = 0.000% HA SER 45 - HN LEU 28 13.72 +/- 1.64 0.408% * 0.0030% (0.02 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN LEU 28 23.15 +/- 5.15 0.138% * 0.0078% (0.05 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN LEU 28 19.63 +/- 3.50 0.319% * 0.0033% (0.02 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 28 15.31 +/- 0.99 0.279% * 0.0027% (0.02 1.0 0.02 0.02) = 0.000% HB THR 10 - HN ASP- 112 45.61 +/-11.31 0.030% * 0.0209% (0.13 1.0 0.02 0.02) = 0.000% HA ASP- 112 - HN GLU- 101 33.85 +/- 4.14 0.034% * 0.0181% (0.11 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN ASP- 112 34.45 +/- 4.05 0.031% * 0.0160% (0.10 1.0 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 28 29.36 +/- 7.86 0.334% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 112 21.50 +/- 2.02 0.113% * 0.0030% (0.02 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 112 41.00 +/- 8.62 0.029% * 0.0068% (0.04 1.0 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 112 42.45 +/- 9.96 0.029% * 0.0061% (0.04 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 112 46.61 +/-12.57 0.027% * 0.0055% (0.03 1.0 0.02 0.02) = 0.000% HA ASP- 112 - HN LEU 28 46.20 +/-12.15 0.036% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.07 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 = 3.54, residual support = 15.5: O QB GLU- 101 - HN GLU- 101 2.41 +/- 0.24 74.227% * 99.0610% (0.75 10.0 3.54 15.53) = 99.992% kept QB GLU- 98 - HN GLU- 101 7.45 +/- 0.80 2.942% * 0.1083% (0.82 1.0 0.02 0.02) = 0.004% QB GLU- 89 - HN GLU- 101 17.53 +/- 4.92 0.467% * 0.1083% (0.82 1.0 0.02 0.02) = 0.001% HB VAL 39 - HN GLU- 101 20.30 +/- 6.91 0.389% * 0.1102% (0.84 1.0 0.02 0.02) = 0.001% QB GLU- 60 - HN GLU- 101 20.30 +/- 5.05 0.477% * 0.0802% (0.61 1.0 0.02 0.02) = 0.001% HB3 LYS+ 33 - HN GLU- 101 21.41 +/- 6.94 0.539% * 0.0341% (0.26 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN GLU- 101 24.50 +/- 8.61 0.750% * 0.0193% (0.15 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN LEU 28 9.65 +/- 1.23 1.859% * 0.0065% (0.05 1.0 0.02 0.14) = 0.000% HB2 LYS+ 69 - HN LEU 28 9.40 +/- 1.23 1.633% * 0.0068% (0.05 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN GLU- 101 18.47 +/- 4.91 0.484% * 0.0170% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 101 31.08 +/- 7.28 0.088% * 0.0884% (0.67 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN GLU- 101 19.70 +/- 5.67 0.450% * 0.0170% (0.13 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LEU 28 6.43 +/- 0.91 5.197% * 0.0014% (0.01 1.0 0.02 6.83) = 0.000% HB2 LYS+ 69 - HN GLU- 101 29.35 +/- 6.26 0.072% * 0.0844% (0.64 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 101 27.10 +/- 5.86 0.122% * 0.0495% (0.38 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LEU 28 17.53 +/- 4.50 0.617% * 0.0087% (0.07 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LEU 28 8.51 +/- 0.87 1.947% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN LEU 28 7.07 +/- 1.05 3.817% * 0.0014% (0.01 1.0 0.02 7.52) = 0.000% HB2 LYS+ 58 - HN LEU 28 12.30 +/- 2.70 1.042% * 0.0040% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 112 43.58 +/-12.24 0.179% * 0.0182% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 28 14.12 +/- 1.24 0.405% * 0.0071% (0.05 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN LEU 28 16.18 +/- 1.34 0.278% * 0.0089% (0.07 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LEU 28 17.66 +/- 2.06 0.235% * 0.0087% (0.07 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 28 21.52 +/- 5.13 0.239% * 0.0080% (0.06 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 101 26.53 +/- 5.19 0.091% * 0.0170% (0.13 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 112 27.57 +/- 3.71 0.091% * 0.0164% (0.12 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 112 43.46 +/-12.51 0.259% * 0.0056% (0.04 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 112 40.56 +/-10.87 0.101% * 0.0133% (0.10 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 112 48.08 +/-14.48 0.099% * 0.0082% (0.06 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 112 32.68 +/- 4.35 0.045% * 0.0179% (0.14 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 112 38.60 +/- 7.31 0.034% * 0.0179% (0.14 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 112 48.62 +/-15.49 0.043% * 0.0140% (0.11 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN ASP- 112 39.12 +/-10.70 0.210% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 112 50.63 +/-15.84 0.033% * 0.0146% (0.11 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN LEU 28 15.91 +/- 1.01 0.286% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN LEU 28 20.89 +/- 2.42 0.138% * 0.0016% (0.01 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 112 46.31 +/-13.54 0.052% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN ASP- 112 47.29 +/-13.01 0.034% * 0.0032% (0.02 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 112 43.66 +/-10.00 0.030% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.788, support = 4.44, residual support = 19.6: QD TYR 100 - HN GLU- 101 3.37 +/- 0.64 63.686% * 93.4150% (0.81 4.43 16.70) = 96.970% kept HD22 ASN 29 - HN LEU 28 4.71 +/- 0.81 30.853% * 6.0159% (0.05 4.70 111.42) = 3.025% kept HD22 ASN 29 - HN GLU- 101 23.79 +/- 6.40 0.458% * 0.3174% (0.61 0.02 0.02) = 0.002% QD TYR 107 - HN GLU- 101 16.97 +/- 1.99 0.641% * 0.0765% (0.15 0.02 0.02) = 0.001% QD TYR 107 - HN ASP- 112 13.26 +/- 2.44 2.443% * 0.0127% (0.02 0.02 0.02) = 0.001% QD TYR 100 - HN LEU 28 21.25 +/- 4.69 0.538% * 0.0340% (0.07 0.02 0.02) = 0.000% HD22 ASN 29 - HN ASP- 112 44.75 +/-12.15 0.161% * 0.0525% (0.10 0.02 0.02) = 0.000% QD TYR 107 - HN LEU 28 29.72 +/- 8.50 1.120% * 0.0062% (0.01 0.02 0.02) = 0.000% QD TYR 100 - HN ASP- 112 31.21 +/- 3.81 0.098% * 0.0698% (0.13 0.02 0.02) = 0.000% Distance limit 4.93 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 = 4.12, residual support = 37.9: O HB3 ASP- 83 - HN ASP- 83 2.77 +/- 0.42 99.307% * 99.6627% (0.30 10.0 4.12 37.89) = 99.999% kept HG3 MET 26 - HN ASP- 83 18.61 +/- 1.64 0.402% * 0.2922% (0.88 1.0 0.02 0.02) = 0.001% HB3 ASP- 55 - HN ASP- 83 21.33 +/- 2.35 0.291% * 0.0451% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.65 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 = 4.11, residual support = 37.9: O HB2 ASP- 83 - HN ASP- 83 2.65 +/- 0.53 100.000% *100.0000% (0.30 10.0 4.11 37.89) = 100.000% kept Distance limit 3.48 A violated in 0 structures by 0.01 A, kept. Peak 1422 (4.31, 8.34, 123.76 ppm): 7 chemical-shift based assignments, quality = 0.875, support = 4.43, residual support = 25.7: O HA VAL 82 - HN ASP- 83 2.35 +/- 0.14 98.979% * 99.6640% (0.87 10.0 4.43 25.69) = 99.999% kept HA SER 95 - HN ASP- 83 17.18 +/- 3.50 0.371% * 0.0650% (0.57 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HN ASP- 83 18.64 +/- 1.18 0.209% * 0.0768% (0.67 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HN ASP- 83 19.38 +/- 1.98 0.207% * 0.0691% (0.61 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN ASP- 83 21.09 +/- 0.77 0.142% * 0.0451% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN ASP- 83 35.74 +/- 9.21 0.062% * 0.0489% (0.43 1.0 0.02 0.02) = 0.000% HA THR 111 - HN ASP- 83 41.42 +/- 9.10 0.030% * 0.0310% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.10 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 = 0.683, support = 3.41, residual support = 12.2: QG2 THR 10 - HN ASP- 83 4.74 +/- 1.08 29.333% * 25.0932% (0.65 3.47 3.17) = 36.807% kept QG2 VAL 84 - HN ASP- 83 5.14 +/- 0.61 22.886% * 29.4655% (0.61 4.35 20.90) = 33.722% kept QG1 VAL 84 - HN ASP- 83 6.16 +/- 0.51 13.775% * 26.2861% (0.84 2.82 20.90) = 18.108% kept QG2 VAL 39 - HN ASP- 83 7.82 +/- 3.43 15.225% * 13.2772% (0.79 1.50 1.89) = 10.109% kept QG2 ILE 9 - HN ASP- 83 8.91 +/- 1.69 5.692% * 1.9629% (0.81 0.22 0.02) = 0.559% kept QD1 ILE 9 - HN ASP- 83 9.83 +/- 2.04 4.517% * 1.7075% (0.87 0.18 0.02) = 0.386% kept QG2 ILE 79 - HN ASP- 83 9.18 +/- 0.54 3.592% * 1.5299% (0.57 0.24 0.02) = 0.275% kept QD2 LEU 37 - HN ASP- 83 12.40 +/- 1.60 1.650% * 0.1822% (0.81 0.02 0.02) = 0.015% QD1 LEU 68 - HN ASP- 83 14.99 +/- 1.20 0.837% * 0.1905% (0.85 0.02 0.02) = 0.008% QD1 LEU 50 - HN ASP- 83 14.53 +/- 0.66 0.921% * 0.1277% (0.57 0.02 0.02) = 0.006% QD1 LEU 7 - HN ASP- 83 13.52 +/- 0.71 1.102% * 0.0812% (0.36 0.02 0.02) = 0.004% HG LEU 71 - HN ASP- 83 18.36 +/- 1.60 0.470% * 0.0961% (0.43 0.02 0.02) = 0.002% Distance limit 4.14 A violated in 0 structures by 0.04 A, kept. Peak 1424 (4.86, 8.34, 123.76 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.03, residual support = 37.9: O HA ASP- 83 - HN ASP- 83 2.75 +/- 0.05 93.577% * 97.9241% (0.84 10.0 4.03 37.89) = 99.891% kept HA THR 10 - HN ASP- 83 7.80 +/- 1.18 5.225% * 1.8895% (0.43 1.0 0.75 3.17) = 0.108% kept HA ILE 79 - HN ASP- 83 12.42 +/- 0.36 1.031% * 0.0865% (0.74 1.0 0.02 0.02) = 0.001% HA ASP- 54 - HN ASP- 83 23.16 +/- 1.57 0.166% * 0.0999% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.463, support = 4.05, residual support = 33.9: HD22 ASN 12 - HN ASP- 83 2.85 +/- 1.04 74.926% * 85.7375% (0.46 4.14 34.77) = 97.612% kept HN THR 14 - HN ASP- 83 6.28 +/- 1.08 15.806% * 9.0994% (0.40 0.52 0.02) = 2.185% kept HN VAL 38 - HN ASP- 83 12.34 +/- 1.88 2.317% * 4.0196% (0.85 0.11 0.02) = 0.142% kept HN THR 41 - HN ASP- 83 10.66 +/- 2.02 3.667% * 0.7601% (0.85 0.02 2.97) = 0.042% QE PHE 16 - HN ASP- 83 11.14 +/- 2.39 3.284% * 0.3834% (0.43 0.02 0.02) = 0.019% Distance limit 4.58 A violated in 0 structures by 0.05 A, kept. Peak 1426 (0.69, 8.34, 123.76 ppm): 6 chemical-shift based assignments, quality = 0.682, support = 4.91, residual support = 23.1: QG1 VAL 82 - HN ASP- 83 3.40 +/- 0.56 61.127% * 80.3459% (0.74 5.09 25.69) = 88.423% kept QG2 THR 10 - HN ASP- 83 4.74 +/- 1.08 33.674% * 19.0737% (0.26 3.47 3.17) = 11.564% kept QD1 LEU 57 - HN ASP- 83 10.96 +/- 1.28 2.173% * 0.1417% (0.33 0.02 0.02) = 0.006% QD1 ILE 79 - HN ASP- 83 11.13 +/- 0.75 1.863% * 0.1417% (0.33 0.02 0.02) = 0.005% QG2 VAL 73 - HN ASP- 83 14.55 +/- 0.99 0.853% * 0.1552% (0.36 0.02 0.02) = 0.002% QG2 VAL 4 - HN ASP- 83 20.04 +/- 1.39 0.309% * 0.1417% (0.33 0.02 0.02) = 0.001% Distance limit 3.59 A violated in 0 structures by 0.02 A, kept. Peak 1427 (1.28, 8.18, 123.80 ppm): 24 chemical-shift based assignments, quality = 0.922, support = 7.57, residual support = 229.9: O HB3 LEU 31 - HN LEU 31 3.06 +/- 0.31 45.012% * 88.4506% (0.95 10.0 7.60 231.03) = 96.063% kept HG LEU 31 - HN LEU 31 4.12 +/- 0.45 21.548% * 6.6696% (0.19 1.0 7.60 231.03) = 3.468% kept HG12 ILE 48 - HN LEU 31 6.46 +/- 1.85 7.466% * 1.2985% (0.62 1.0 0.45 0.55) = 0.234% kept QB ALA 116 - HN ARG+ 115 4.27 +/- 0.61 18.842% * 0.3203% (0.10 1.0 0.67 0.02) = 0.146% kept QG2 THR 10 - HN LEU 31 10.93 +/- 1.45 1.249% * 2.7320% (0.42 1.0 1.41 0.15) = 0.082% HG13 ILE 79 - HN LEU 31 10.50 +/- 1.22 1.356% * 0.0769% (0.83 1.0 0.02 0.30) = 0.003% QG LYS+ 21 - HN LEU 31 11.42 +/- 0.86 0.941% * 0.0839% (0.90 1.0 0.02 0.02) = 0.002% QG LYS+ 92 - HN LEU 31 17.75 +/- 4.06 0.615% * 0.0609% (0.65 1.0 0.02 0.02) = 0.001% QG LYS+ 99 - HN LEU 31 19.00 +/- 5.44 0.384% * 0.0769% (0.83 1.0 0.02 0.02) = 0.001% HG LEU 50 - HN LEU 31 12.34 +/- 1.21 0.754% * 0.0302% (0.33 1.0 0.02 0.02) = 0.001% HB3 LYS+ 21 - HN LEU 31 12.35 +/- 1.18 0.763% * 0.0246% (0.27 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN LEU 31 14.21 +/- 1.87 0.491% * 0.0263% (0.28 1.0 0.02 0.02) = 0.000% QB ALA 116 - HN LEU 31 46.96 +/-12.43 0.090% * 0.0710% (0.76 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 115 55.75 +/-15.92 0.131% * 0.0035% (0.04 1.0 0.02 0.02) = 0.000% HB3 LEU 31 - HN ARG+ 115 53.49 +/-14.25 0.038% * 0.0119% (0.13 1.0 0.02 0.02) = 0.000% QG LYS+ 21 - HN ARG+ 115 50.06 +/-13.73 0.037% * 0.0113% (0.12 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - HN ARG+ 115 54.43 +/-14.41 0.036% * 0.0103% (0.11 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 115 39.21 +/- 5.67 0.033% * 0.0103% (0.11 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HN ARG+ 115 52.05 +/-12.90 0.031% * 0.0077% (0.08 1.0 0.02 0.02) = 0.000% HG LEU 50 - HN ARG+ 115 55.88 +/-15.31 0.058% * 0.0041% (0.04 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HN ARG+ 115 43.09 +/- 8.23 0.025% * 0.0082% (0.09 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 43.91 +/-10.54 0.038% * 0.0052% (0.06 1.0 0.02 0.02) = 0.000% HG LEU 31 - HN ARG+ 115 53.32 +/-13.87 0.036% * 0.0024% (0.03 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - HN ARG+ 115 55.73 +/-15.04 0.025% * 0.0033% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.919, support = 8.0, residual support = 230.7: O HB2 LEU 31 - HN LEU 31 2.13 +/- 0.13 90.317% * 97.3496% (0.92 10.0 8.01 231.03) = 99.841% kept HB2 LEU 28 - HN LEU 31 5.38 +/- 0.30 6.082% * 2.2622% (0.19 1.0 2.27 17.13) = 0.156% kept HB VAL 43 - HN LEU 31 8.87 +/- 1.01 1.496% * 0.0875% (0.83 1.0 0.02 0.02) = 0.001% HB VAL 38 - HN LEU 31 10.81 +/- 0.75 0.765% * 0.0973% (0.92 1.0 0.02 0.02) = 0.001% HB2 GLN 56 - HN LEU 31 20.58 +/- 1.45 0.110% * 0.0954% (0.90 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN LEU 31 13.54 +/- 1.12 0.407% * 0.0200% (0.19 1.0 0.02 0.02) = 0.000% HG3 GLN 56 - HN LEU 31 20.70 +/- 1.92 0.116% * 0.0280% (0.27 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - HN ARG+ 115 56.94 +/-17.01 0.174% * 0.0128% (0.12 1.0 0.02 0.02) = 0.000% HG3 GLN 56 - HN ARG+ 115 57.13 +/-17.77 0.321% * 0.0038% (0.04 1.0 0.02 0.02) = 0.000% HB VAL 38 - HN ARG+ 115 52.48 +/-13.80 0.052% * 0.0131% (0.12 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HN ARG+ 115 53.42 +/-13.99 0.036% * 0.0131% (0.12 1.0 0.02 0.02) = 0.000% HB VAL 43 - HN ARG+ 115 50.80 +/-11.57 0.029% * 0.0118% (0.11 1.0 0.02 0.02) = 0.000% HB2 LEU 28 - HN ARG+ 115 52.95 +/-13.76 0.053% * 0.0027% (0.03 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN ARG+ 115 53.71 +/-13.76 0.043% * 0.0027% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.763, support = 5.61, residual support = 17.1: HA LEU 28 - HN LEU 31 3.30 +/- 0.38 95.074% * 99.6256% (0.76 5.61 17.13) = 99.993% kept HA GLU- 36 - HN LEU 31 10.30 +/- 0.62 3.580% * 0.1368% (0.29 0.02 0.02) = 0.005% QA GLY 87 - HN LEU 31 17.03 +/- 1.96 0.830% * 0.1512% (0.33 0.02 0.02) = 0.001% HA LEU 28 - HN ARG+ 115 53.10 +/-13.68 0.129% * 0.0477% (0.10 0.02 0.02) = 0.000% HA GLU- 36 - HN ARG+ 115 51.51 +/-13.59 0.303% * 0.0184% (0.04 0.02 0.02) = 0.000% QA GLY 87 - HN ARG+ 115 44.44 +/-10.42 0.084% * 0.0203% (0.04 0.02 0.02) = 0.000% Distance limit 4.12 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 = 231.0: O HA LEU 31 - HN LEU 31 2.77 +/- 0.07 80.911% * 99.6582% (0.90 10.0 7.68 231.03) = 99.990% kept HA1 GLY 64 - HN LEU 31 6.23 +/- 0.73 8.246% * 0.0724% (0.65 1.0 0.02 0.02) = 0.007% QB SER 113 - HN ARG+ 115 5.88 +/- 0.33 8.778% * 0.0137% (0.12 1.0 0.02 0.02) = 0.001% QB SER 103 - HN LEU 31 22.87 +/- 5.54 0.661% * 0.0513% (0.46 1.0 0.02 0.02) = 0.000% QB SER 113 - HN LEU 31 42.80 +/-11.69 0.107% * 0.1017% (0.92 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN LEU 31 20.13 +/- 1.65 0.225% * 0.0433% (0.39 1.0 0.02 0.02) = 0.000% HA2 GLY 108 - HN LEU 31 35.68 +/- 9.84 0.284% * 0.0208% (0.19 1.0 0.02 0.02) = 0.000% HA2 GLY 108 - HN ARG+ 115 21.63 +/- 3.17 0.561% * 0.0028% (0.03 1.0 0.02 0.02) = 0.000% HA LEU 31 - HN ARG+ 115 53.19 +/-13.89 0.053% * 0.0134% (0.12 1.0 0.02 0.02) = 0.000% QB SER 103 - HN ARG+ 115 32.21 +/- 4.57 0.091% * 0.0069% (0.06 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HN ARG+ 115 52.71 +/-13.13 0.058% * 0.0097% (0.09 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN ARG+ 115 55.32 +/-12.96 0.025% * 0.0058% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.88 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 = 5.44, residual support = 25.9: HB3 ASP- 30 - HN LEU 31 3.64 +/- 0.32 87.294% * 97.5973% (0.39 5.44 25.93) = 99.954% kept HB3 ASP- 63 - HN LEU 31 9.94 +/- 1.07 5.957% * 0.4250% (0.46 0.02 0.02) = 0.030% QB ASP- 15 - HN LEU 31 19.21 +/- 1.97 0.678% * 0.7293% (0.80 0.02 0.02) = 0.006% HB3 ASP- 54 - HN ARG+ 115 59.04 +/-19.77 4.279% * 0.0712% (0.08 0.02 0.02) = 0.004% HB3 ASP- 90 - HN LEU 31 21.20 +/- 2.55 0.701% * 0.3914% (0.43 0.02 0.02) = 0.003% HB3 ASP- 54 - HN LEU 31 22.72 +/- 2.11 0.444% * 0.5296% (0.58 0.02 0.02) = 0.003% HB3 ASP- 63 - HN ARG+ 115 53.70 +/-14.24 0.372% * 0.0572% (0.06 0.02 0.02) = 0.000% QB ASP- 15 - HN ARG+ 115 48.46 +/-10.49 0.075% * 0.0981% (0.11 0.02 0.02) = 0.000% HB3 ASP- 30 - HN ARG+ 115 53.12 +/-13.90 0.145% * 0.0483% (0.05 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ARG+ 115 51.22 +/- 9.35 0.055% * 0.0527% (0.06 0.02 0.02) = 0.000% Distance limit 4.23 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 = 11.1, residual support = 151.9: T HN LYS+ 32 - HN LEU 31 2.77 +/- 0.20 98.737% * 99.8948% (0.86 10.00 11.12 151.90) = 99.999% kept HN LYS+ 20 - HN LEU 31 12.81 +/- 1.29 1.150% * 0.0809% (0.69 1.00 0.02 0.02) = 0.001% HN LYS+ 32 - HN ARG+ 115 52.61 +/-13.45 0.069% * 0.0134% (0.12 1.00 0.02 0.02) = 0.000% HN LYS+ 20 - HN ARG+ 115 55.02 +/-14.11 0.043% * 0.0109% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.623, support = 0.757, residual support = 0.175: QG2 ILE 79 - HN LEU 31 7.82 +/- 1.23 11.666% * 29.6109% (0.83 0.75 0.30) = 38.798% kept QD1 LEU 68 - HN LEU 31 5.56 +/- 1.38 28.049% * 6.6895% (0.21 0.66 0.12) = 21.074% kept QG2 THR 10 - HN LEU 31 10.93 +/- 1.45 4.367% * 42.9538% (0.64 1.41 0.15) = 21.070% kept QD2 LEU 61 - HN LEU 31 9.12 +/- 2.22 12.432% * 5.7277% (0.58 0.21 0.02) = 7.997% kept HG LEU 71 - HN LEU 31 8.31 +/- 1.33 9.920% * 4.3074% (0.92 0.10 0.02) = 4.799% kept QG2 ILE 9 - HN LEU 31 10.52 +/- 2.62 5.699% * 4.7641% (0.54 0.18 0.02) = 3.049% kept QD1 ILE 9 - HN LEU 31 10.51 +/- 2.31 6.247% * 3.2009% (0.43 0.16 0.02) = 2.246% kept QG2 VAL 84 - HN LEU 31 10.45 +/- 1.00 4.481% * 0.7603% (0.80 0.02 0.02) = 0.383% kept QG2 VAL 39 - HN LEU 31 11.88 +/- 1.28 4.404% * 0.5521% (0.58 0.02 0.02) = 0.273% kept QG1 VAL 84 - HN LEU 31 11.28 +/- 1.11 3.455% * 0.4789% (0.50 0.02 0.02) = 0.186% kept QD2 LEU 37 - HN LEU 31 10.41 +/- 1.32 4.897% * 0.1594% (0.17 0.02 0.02) = 0.088% HG LEU 71 - HN ARG+ 115 54.28 +/-15.30 0.754% * 0.1182% (0.12 0.02 0.02) = 0.010% QG2 VAL 39 - HN ARG+ 115 43.12 +/-12.19 1.083% * 0.0743% (0.08 0.02 0.02) = 0.009% QG2 ILE 79 - HN ARG+ 115 44.50 +/-10.87 0.321% * 0.1062% (0.11 0.02 0.02) = 0.004% QD2 LEU 61 - HN ARG+ 115 44.10 +/-10.94 0.334% * 0.0743% (0.08 0.02 0.02) = 0.003% QG2 VAL 84 - HN ARG+ 115 42.19 +/- 9.62 0.222% * 0.1023% (0.11 0.02 0.02) = 0.003% QG2 THR 10 - HN ARG+ 115 43.91 +/-10.54 0.231% * 0.0822% (0.09 0.02 0.02) = 0.002% QD1 LEU 68 - HN ARG+ 115 45.61 +/-12.47 0.580% * 0.0273% (0.03 0.02 0.02) = 0.002% QG1 VAL 84 - HN ARG+ 115 41.80 +/- 9.96 0.219% * 0.0644% (0.07 0.02 0.02) = 0.002% QG2 ILE 9 - HN ARG+ 115 45.53 +/-10.67 0.165% * 0.0693% (0.07 0.02 0.02) = 0.001% QD1 ILE 9 - HN ARG+ 115 45.67 +/-10.81 0.164% * 0.0549% (0.06 0.02 0.02) = 0.001% QD2 LEU 37 - HN ARG+ 115 43.26 +/-11.36 0.311% * 0.0214% (0.02 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 1 structures by 0.51 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 1434 (0.65, 8.18, 123.80 ppm): 10 chemical-shift based assignments, quality = 0.739, support = 7.61, residual support = 208.7: QD1 LEU 31 - HN LEU 31 3.41 +/- 0.75 66.692% * 70.9495% (0.73 8.16 231.03) = 90.294% kept QD1 ILE 48 - HN LEU 31 6.19 +/- 1.11 19.508% * 25.3772% (0.86 2.49 0.55) = 9.447% kept QG2 THR 10 - HN LEU 31 10.93 +/- 1.45 3.716% * 3.3610% (0.20 1.41 0.15) = 0.238% kept QG1 VAL 4 - HN LEU 31 9.22 +/- 0.99 4.960% * 0.1472% (0.62 0.02 0.02) = 0.014% QB ALA 24 - HN LEU 31 9.55 +/- 0.79 3.957% * 0.0776% (0.33 0.02 0.02) = 0.006% QB ALA 24 - HN ARG+ 115 47.51 +/-14.19 0.523% * 0.0104% (0.04 0.02 0.02) = 0.000% QD1 LEU 31 - HN ARG+ 115 44.36 +/-11.32 0.196% * 0.0234% (0.10 0.02 0.02) = 0.000% QD1 ILE 48 - HN ARG+ 115 43.53 +/-10.48 0.160% * 0.0274% (0.12 0.02 0.02) = 0.000% QG1 VAL 4 - HN ARG+ 115 46.86 +/-13.12 0.152% * 0.0198% (0.08 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 115 43.91 +/-10.54 0.134% * 0.0064% (0.03 0.02 0.02) = 0.000% Distance limit 4.19 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 = 0.842, support = 6.74, residual support = 148.3: HG2 LYS+ 32 - HN LEU 31 3.92 +/- 0.73 51.454% * 52.0583% (0.92 6.95 151.90) = 74.570% kept QB LYS+ 32 - HN LEU 31 5.12 +/- 0.35 24.564% * 33.4551% (0.62 6.67 151.90) = 22.878% kept HG LEU 35 - HN LEU 31 8.15 +/- 1.07 7.024% * 7.4263% (0.58 1.58 11.35) = 1.452% kept HB2 LEU 35 - HN LEU 31 7.80 +/- 0.98 7.930% * 3.7550% (0.58 0.80 11.35) = 0.829% kept HB3 MET 46 - HN LEU 31 10.16 +/- 1.19 3.287% * 2.7924% (0.39 0.88 0.02) = 0.256% kept HB2 LEU 50 - HN LEU 31 11.32 +/- 1.72 2.403% * 0.1548% (0.95 0.02 0.02) = 0.010% HB VAL 82 - HN LEU 31 15.18 +/- 0.97 0.841% * 0.1004% (0.62 0.02 0.02) = 0.002% HB2 LYS+ 58 - HN LEU 31 14.47 +/- 2.35 1.185% * 0.0431% (0.27 0.02 0.02) = 0.001% HG3 PRO 17 - HN LEU 31 19.55 +/- 2.17 0.431% * 0.0941% (0.58 0.02 0.02) = 0.001% HB2 LEU 50 - HN ARG+ 115 55.09 +/-14.64 0.119% * 0.0208% (0.13 0.02 0.02) = 0.000% QB LYS+ 32 - HN ARG+ 115 46.53 +/-11.83 0.119% * 0.0135% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ARG+ 115 52.33 +/-13.63 0.078% * 0.0201% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 115 55.98 +/-16.09 0.251% * 0.0058% (0.04 0.02 0.02) = 0.000% HB2 LEU 35 - HN ARG+ 115 52.75 +/-13.66 0.105% * 0.0127% (0.08 0.02 0.02) = 0.000% HG LEU 35 - HN ARG+ 115 53.20 +/-13.79 0.078% * 0.0127% (0.08 0.02 0.02) = 0.000% HB VAL 82 - HN ARG+ 115 51.75 +/-11.38 0.040% * 0.0135% (0.08 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 115 55.49 +/-13.82 0.042% * 0.0127% (0.08 0.02 0.02) = 0.000% HB3 MET 46 - HN ARG+ 115 51.32 +/-11.42 0.049% * 0.0086% (0.05 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.01 A, kept. Peak 1436 (0.33, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.951, support = 8.13, residual support = 231.0: QD2 LEU 31 - HN LEU 31 3.95 +/- 0.44 99.661% * 99.9669% (0.95 8.13 231.03) = 100.000% kept QD2 LEU 31 - HN ARG+ 115 44.38 +/-11.37 0.339% * 0.0331% (0.13 0.02 0.02) = 0.000% Distance limit 4.68 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 = 0.547, support = 5.63, residual support = 24.2: HB2 ASP- 30 - HN LEU 31 2.73 +/- 0.29 70.713% * 50.7398% (0.54 6.03 25.93) = 89.022% kept HG2 MET 26 - HN LEU 31 4.99 +/- 1.11 15.455% * 16.4602% (0.43 2.47 4.11) = 6.312% kept HE2 LYS+ 33 - HN LEU 31 6.80 +/- 1.09 6.003% * 31.1374% (0.86 2.33 17.77) = 4.638% kept HB2 ASP- 63 - HN LEU 31 9.33 +/- 0.79 2.142% * 0.1684% (0.54 0.02 0.02) = 0.009% HE3 LYS+ 58 - HN LEU 31 15.67 +/- 3.68 1.178% * 0.2668% (0.86 0.02 0.02) = 0.008% HB2 ASP- 70 - HN LEU 31 10.93 +/- 0.63 1.191% * 0.1684% (0.54 0.02 0.02) = 0.005% HB2 PHE 51 - HN LEU 31 16.39 +/- 1.24 0.360% * 0.2043% (0.65 0.02 0.02) = 0.002% HB3 TYR 107 - HN LEU 31 33.12 +/- 9.37 0.289% * 0.1924% (0.62 0.02 0.02) = 0.001% HD3 ARG+ 74 - HN LEU 31 16.15 +/- 1.69 0.407% * 0.0918% (0.29 0.02 0.02) = 0.001% HB3 PHE 16 - HN LEU 31 21.36 +/- 1.45 0.161% * 0.2043% (0.65 0.02 0.02) = 0.001% HB2 ASP- 55 - HN LEU 31 22.82 +/- 1.39 0.134% * 0.1015% (0.33 0.02 0.02) = 0.000% HB3 TYR 107 - HN ARG+ 115 24.63 +/- 3.71 0.370% * 0.0259% (0.08 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN ARG+ 115 56.61 +/-17.22 0.215% * 0.0359% (0.12 0.02 0.02) = 0.000% HB2 PHE 51 - HN ARG+ 115 56.17 +/-15.72 0.185% * 0.0275% (0.09 0.02 0.02) = 0.000% HB2 ASP- 55 - HN ARG+ 115 58.60 +/-17.77 0.343% * 0.0137% (0.04 0.02 0.02) = 0.000% HB2 ASP- 70 - HN ARG+ 115 55.90 +/-16.40 0.205% * 0.0227% (0.07 0.02 0.02) = 0.000% HE2 LYS+ 33 - HN ARG+ 115 50.89 +/-13.65 0.121% * 0.0359% (0.12 0.02 0.02) = 0.000% HB2 ASP- 63 - HN ARG+ 115 53.82 +/-14.69 0.153% * 0.0227% (0.07 0.02 0.02) = 0.000% HD3 ARG+ 74 - HN ARG+ 115 57.95 +/-18.09 0.233% * 0.0124% (0.04 0.02 0.02) = 0.000% HB2 ASP- 30 - HN ARG+ 115 53.13 +/-14.01 0.061% * 0.0227% (0.07 0.02 0.02) = 0.000% HG2 MET 26 - HN ARG+ 115 54.05 +/-14.49 0.062% * 0.0179% (0.06 0.02 0.02) = 0.000% HB3 PHE 16 - HN ARG+ 115 54.89 +/-12.44 0.020% * 0.0275% (0.09 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.951, support = 6.33, residual support = 148.1: HG3 LYS+ 32 - HN LEU 31 4.94 +/- 0.55 55.670% * 80.8077% (0.95 6.46 151.90) = 97.492% kept QG2 THR 10 - HN LEU 31 10.93 +/- 1.45 6.243% * 16.3210% (0.88 1.41 0.15) = 2.208% kept QG2 THR 11 - HN LEU 31 12.35 +/- 1.62 4.627% * 2.3604% (0.88 0.20 0.02) = 0.237% kept HG3 LYS+ 20 - HN LEU 31 11.78 +/- 1.93 7.104% * 0.2090% (0.80 0.02 0.02) = 0.032% QB ALA 81 - HN LEU 31 8.59 +/- 1.54 14.956% * 0.0557% (0.21 0.02 0.02) = 0.018% HB3 LYS+ 20 - HN LEU 31 10.70 +/- 1.12 6.900% * 0.0624% (0.24 0.02 0.02) = 0.009% QG2 THR 2 - HN LEU 31 13.73 +/- 1.25 3.105% * 0.0386% (0.15 0.02 0.02) = 0.003% QG2 THR 10 - HN ARG+ 115 43.91 +/-10.54 0.244% * 0.0312% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN ARG+ 115 52.34 +/-13.51 0.196% * 0.0337% (0.13 0.02 0.02) = 0.000% QG2 THR 11 - HN ARG+ 115 44.19 +/- 9.76 0.163% * 0.0311% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 20 - HN ARG+ 115 54.11 +/-13.83 0.144% * 0.0281% (0.11 0.02 0.02) = 0.000% QB ALA 81 - HN ARG+ 115 43.26 +/- 9.99 0.262% * 0.0075% (0.03 0.02 0.02) = 0.000% QG2 THR 2 - HN ARG+ 115 49.41 +/-15.04 0.248% * 0.0052% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ARG+ 115 54.33 +/-13.77 0.138% * 0.0084% (0.03 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 0 structures by 0.08 A, kept. Peak 1440 (7.69, 8.18, 123.80 ppm): 8 chemical-shift based assignments, quality = 0.578, support = 6.28, residual support = 17.8: T HN LYS+ 33 - HN LEU 31 3.90 +/- 0.28 85.935% * 98.9271% (0.58 10.00 6.28 17.77) = 99.945% kept HN GLY 72 - HN LEU 31 11.02 +/- 1.35 4.561% * 0.8541% (0.17 1.00 0.60 0.11) = 0.046% HN VAL 73 - HN LEU 31 10.96 +/- 1.51 4.639% * 0.1415% (0.83 1.00 0.02 0.02) = 0.008% HN THR 42 - HN LEU 31 13.11 +/- 0.75 2.383% * 0.0363% (0.21 1.00 0.02 0.02) = 0.001% HN VAL 73 - HN ARG+ 115 55.59 +/-16.48 0.893% * 0.0190% (0.11 1.00 0.02 0.02) = 0.000% HN GLY 72 - HN ARG+ 115 55.41 +/-16.64 1.183% * 0.0038% (0.02 1.00 0.02 0.02) = 0.000% HN LYS+ 33 - HN ARG+ 115 52.10 +/-13.37 0.200% * 0.0133% (0.08 1.00 0.02 0.02) = 0.000% HN THR 42 - HN ARG+ 115 50.90 +/-12.78 0.207% * 0.0049% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.98 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 = 0.231, support = 5.23, residual support = 23.0: O HA ASP- 30 - HN LEU 31 3.59 +/- 0.06 52.435% * 70.8714% (0.21 10.0 5.31 25.93) = 84.137% kept HA ASN 29 - HN LEU 31 4.57 +/- 0.37 26.296% * 26.3327% (0.33 1.0 4.85 7.34) = 15.677% kept HB2 SER 67 - HN LEU 31 9.21 +/- 1.20 3.618% * 1.5106% (0.90 1.0 0.10 0.02) = 0.124% kept HA ALA 65 - HN LEU 31 7.63 +/- 0.84 6.272% * 0.2312% (0.69 1.0 0.02 0.02) = 0.033% HA VAL 4 - HN LEU 31 10.80 +/- 0.82 2.043% * 0.2939% (0.88 1.0 0.02 0.02) = 0.014% HA LYS+ 66 - HN LEU 31 9.51 +/- 0.63 2.942% * 0.0885% (0.27 1.0 0.02 0.02) = 0.006% HA LYS+ 58 - HN LEU 31 16.08 +/- 2.12 0.720% * 0.1931% (0.58 1.0 0.02 0.02) = 0.003% HA LYS+ 69 - HN LEU 31 11.58 +/- 0.98 1.679% * 0.0709% (0.21 1.0 0.02 0.02) = 0.003% HA ASP- 70 - HN LEU 31 12.76 +/- 0.68 1.205% * 0.0557% (0.17 1.0 0.02 0.02) = 0.002% HA ARG+ 110 - HN LEU 31 40.25 +/-11.40 0.293% * 0.1427% (0.43 1.0 0.02 0.02) = 0.001% HA LYS+ 58 - HN ARG+ 115 56.00 +/-16.55 0.536% * 0.0260% (0.08 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN ARG+ 115 16.31 +/- 0.86 0.574% * 0.0192% (0.06 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN ARG+ 115 55.84 +/-16.05 0.124% * 0.0405% (0.12 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN ARG+ 115 56.42 +/-17.28 0.466% * 0.0075% (0.02 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HN ARG+ 115 56.52 +/-17.24 0.360% * 0.0095% (0.03 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN ARG+ 115 56.56 +/-16.29 0.072% * 0.0395% (0.12 1.0 0.02 0.02) = 0.000% HA ALA 65 - HN ARG+ 115 53.38 +/-14.07 0.083% * 0.0311% (0.09 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HN ARG+ 115 54.24 +/-15.62 0.164% * 0.0119% (0.04 1.0 0.02 0.02) = 0.000% HA ASN 29 - HN ARG+ 115 52.15 +/-13.11 0.057% * 0.0146% (0.04 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN ARG+ 115 52.43 +/-13.62 0.059% * 0.0095% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.34 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 = 5.7, residual support = 49.8: O HA LEU 7 - HN GLU- 8 2.53 +/- 0.16 94.046% * 99.8268% (0.87 10.0 5.70 49.77) = 99.997% kept HA PHE 51 - HN GLU- 8 9.95 +/- 1.36 1.849% * 0.0966% (0.84 1.0 0.02 0.02) = 0.002% HA THR 11 - HN GLU- 8 10.29 +/- 1.08 1.676% * 0.0220% (0.19 1.0 0.02 0.02) = 0.000% HA PHE 51 - HN LEU 71 11.40 +/- 2.26 1.516% * 0.0241% (0.21 1.0 0.02 0.02) = 0.000% HA LEU 7 - HN LEU 71 13.58 +/- 0.81 0.662% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HA THR 11 - HN LEU 71 18.67 +/- 0.98 0.250% * 0.0055% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.14 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 = 3.42, residual support = 10.8: HA ARG+ 78 - HN GLU- 8 3.22 +/- 1.33 95.844% * 99.8540% (0.89 3.42 10.75) = 99.994% kept HA ARG+ 78 - HN LEU 71 13.60 +/- 0.84 4.156% * 0.1460% (0.22 0.02 0.02) = 0.006% Distance limit 3.82 A violated in 1 structures by 0.27 A, kept. Peak 1444 (1.37, 8.12, 120.47 ppm): 20 chemical-shift based assignments, quality = 0.811, support = 5.51, residual support = 47.7: HB3 LEU 7 - HN GLU- 8 2.70 +/- 0.29 63.165% * 67.7876% (0.84 5.63 49.77) = 95.582% kept HB2 LYS+ 20 - HN GLU- 8 5.66 +/- 1.01 9.223% * 12.5602% (0.30 2.93 2.22) = 2.586% kept HB3 LYS+ 58 - HN LEU 71 8.38 +/- 2.95 5.175% * 10.0104% (0.18 3.85 6.81) = 1.156% kept QG2 THR 10 - HN GLU- 8 8.03 +/- 0.52 2.606% * 5.6632% (0.24 1.67 0.70) = 0.329% kept HG LEU 28 - HN LEU 71 7.52 +/- 2.11 5.653% * 1.8240% (0.23 0.55 2.77) = 0.230% kept HB3 LEU 28 - HN LEU 71 7.37 +/- 2.22 5.449% * 0.8026% (0.07 0.75 2.77) = 0.098% HG LEU 28 - HN GLU- 8 12.93 +/- 2.37 0.841% * 0.2678% (0.93 0.02 0.02) = 0.005% HB3 LYS+ 58 - HN GLU- 8 10.97 +/- 1.16 1.010% * 0.2079% (0.72 0.02 0.02) = 0.005% HG3 ARG+ 47 - HN GLU- 8 13.16 +/- 1.23 0.607% * 0.1795% (0.62 0.02 0.02) = 0.002% HB2 ARG+ 74 - HN GLU- 8 9.69 +/- 0.99 1.503% * 0.0486% (0.17 0.02 0.02) = 0.002% HB3 LEU 7 - HN LEU 71 11.85 +/- 0.87 0.832% * 0.0602% (0.21 0.02 0.02) = 0.001% HB3 LEU 28 - HN GLU- 8 14.85 +/- 1.82 0.467% * 0.0856% (0.30 0.02 0.02) = 0.001% QG LYS+ 109 - HN GLU- 8 35.24 +/-11.73 0.142% * 0.1795% (0.62 0.02 0.02) = 0.001% HG3 ARG+ 47 - HN LEU 71 14.31 +/- 1.87 0.560% * 0.0449% (0.16 0.02 0.02) = 0.001% HB2 ARG+ 74 - HN LEU 71 9.81 +/- 0.77 1.454% * 0.0121% (0.04 0.02 0.02) = 0.000% QG2 THR 10 - HN LEU 71 13.62 +/- 1.81 0.652% * 0.0169% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 20 - HN LEU 71 14.94 +/- 0.88 0.416% * 0.0214% (0.07 0.02 0.02) = 0.000% QG LYS+ 109 - HN LEU 71 36.22 +/-12.21 0.151% * 0.0449% (0.16 0.02 0.02) = 0.000% QG LYS+ 119 - HN GLU- 8 60.76 +/-14.47 0.023% * 0.1460% (0.51 0.02 0.02) = 0.000% QG LYS+ 119 - HN LEU 71 60.96 +/-15.55 0.070% * 0.0365% (0.13 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.279, support = 2.98, residual support = 9.44: HB2 LYS+ 69 - HN LEU 71 4.98 +/- 0.28 26.727% * 53.3345% (0.22 3.67 11.23) = 77.673% kept HB2 LYS+ 58 - HN LEU 71 7.95 +/- 3.23 14.642% * 13.2201% (0.24 0.85 6.81) = 10.548% kept HG3 PRO 17 - HN GLU- 8 7.89 +/- 1.66 9.687% * 18.5840% (0.74 0.39 0.02) = 9.809% kept QB GLU- 60 - HN LEU 71 9.66 +/- 1.34 5.529% * 1.6231% (0.23 0.11 0.02) = 0.489% kept HB VAL 82 - HN GLU- 8 12.72 +/- 1.12 1.722% * 3.6910% (0.70 0.08 0.02) = 0.346% kept QB LYS+ 32 - HN GLU- 8 11.33 +/- 2.92 4.917% * 0.9147% (0.70 0.02 0.02) = 0.245% kept QB GLU- 60 - HN GLU- 8 11.06 +/- 1.20 2.855% * 1.1916% (0.91 0.02 0.02) = 0.185% kept QB LYS+ 32 - HN LEU 71 11.43 +/- 1.93 2.747% * 1.0671% (0.18 0.09 0.02) = 0.160% kept HB2 LYS+ 58 - HN GLU- 8 12.21 +/- 1.26 2.056% * 1.2486% (0.96 0.02 0.02) = 0.140% kept HB2 LEU 50 - HN GLU- 8 8.59 +/- 1.16 6.042% * 0.2493% (0.19 0.02 0.02) = 0.082% HB2 LYS+ 69 - HN GLU- 8 15.49 +/- 0.95 0.967% * 1.1629% (0.89 0.02 0.02) = 0.061% HB VAL 39 - HN GLU- 8 13.09 +/- 1.70 1.689% * 0.6132% (0.47 0.02 0.02) = 0.056% QB GLU- 98 - HN GLU- 8 19.11 +/- 4.86 1.110% * 0.8149% (0.62 0.02 0.02) = 0.049% QB GLU- 101 - HN GLU- 8 21.80 +/- 6.96 1.834% * 0.3502% (0.27 0.02 0.02) = 0.035% QB GLU- 89 - HN GLU- 8 14.80 +/- 2.44 1.221% * 0.5179% (0.40 0.02 0.02) = 0.034% HB2 LEU 50 - HN LEU 71 7.95 +/- 1.53 9.409% * 0.0623% (0.05 0.02 0.02) = 0.032% HG3 GLU- 3 - HN GLU- 8 14.23 +/- 0.31 1.141% * 0.2493% (0.19 0.02 0.02) = 0.016% HG3 GLU- 3 - HN LEU 71 10.93 +/- 0.73 2.560% * 0.0623% (0.05 0.02 0.02) = 0.009% QB GLU- 98 - HN LEU 71 20.35 +/- 4.22 0.690% * 0.2037% (0.16 0.02 0.02) = 0.008% HB VAL 82 - HN LEU 71 17.87 +/- 1.50 0.610% * 0.2286% (0.18 0.02 0.02) = 0.008% HG3 PRO 17 - HN LEU 71 20.28 +/- 2.14 0.432% * 0.2406% (0.18 0.02 0.02) = 0.006% QB GLU- 89 - HN LEU 71 19.32 +/- 2.21 0.533% * 0.1294% (0.10 0.02 0.02) = 0.004% HB VAL 39 - HN LEU 71 20.23 +/- 1.61 0.423% * 0.1532% (0.12 0.02 0.02) = 0.004% QB GLU- 101 - HN LEU 71 24.14 +/- 5.66 0.453% * 0.0875% (0.07 0.02 0.02) = 0.002% Distance limit 3.50 A violated in 2 structures by 1.09 A, kept. Peak 1446 (0.83, 8.12, 120.47 ppm): 20 chemical-shift based assignments, quality = 0.399, support = 5.61, residual support = 106.2: HG LEU 71 - HN LEU 71 2.85 +/- 0.66 37.738% * 20.7684% (0.22 8.12 218.14) = 46.662% kept QG2 ILE 79 - HN GLU- 8 4.54 +/- 0.74 12.154% * 30.7581% (0.77 3.46 9.47) = 22.256% kept QD1 ILE 9 - HN GLU- 8 4.76 +/- 1.97 24.041% * 14.2583% (0.36 3.43 6.88) = 20.408% kept QG2 ILE 9 - HN GLU- 8 5.60 +/- 1.11 7.717% * 18.1707% (0.47 3.37 6.88) = 8.349% kept QG2 THR 10 - HN GLU- 8 8.03 +/- 0.52 2.116% * 12.3574% (0.64 1.67 0.70) = 1.557% kept QD1 LEU 68 - HN LEU 71 6.21 +/- 0.33 4.631% * 2.6422% (0.04 5.45 36.91) = 0.728% kept QD2 LEU 61 - HN LEU 71 8.81 +/- 2.16 3.125% * 0.0381% (0.17 0.02 0.17) = 0.007% QD1 LEU 68 - HN GLU- 8 8.40 +/- 1.63 2.126% * 0.0388% (0.17 0.02 0.02) = 0.005% QD2 LEU 61 - HN GLU- 8 12.80 +/- 1.75 0.530% * 0.1523% (0.66 0.02 0.02) = 0.005% QG2 VAL 84 - HN GLU- 8 13.12 +/- 1.26 0.417% * 0.1695% (0.74 0.02 0.02) = 0.004% QG2 ILE 79 - HN LEU 71 9.24 +/- 0.99 1.512% * 0.0444% (0.19 0.02 0.02) = 0.004% QG2 VAL 39 - HN GLU- 8 12.08 +/- 1.56 0.572% * 0.1167% (0.51 0.02 0.02) = 0.004% HG LEU 71 - HN GLU- 8 14.65 +/- 1.22 0.314% * 0.2047% (0.89 0.02 0.02) = 0.004% QG1 VAL 84 - HN GLU- 8 14.88 +/- 1.30 0.291% * 0.0994% (0.43 0.02 0.02) = 0.002% QG2 THR 10 - HN LEU 71 13.62 +/- 1.81 0.642% * 0.0369% (0.16 0.02 0.02) = 0.001% QG2 VAL 84 - HN LEU 71 13.89 +/- 1.41 0.446% * 0.0423% (0.18 0.02 0.02) = 0.001% QG2 ILE 9 - HN LEU 71 13.46 +/- 1.92 0.626% * 0.0270% (0.12 0.02 0.02) = 0.001% QD1 ILE 9 - HN LEU 71 13.32 +/- 1.76 0.487% * 0.0208% (0.09 0.02 0.02) = 0.001% QG1 VAL 84 - HN LEU 71 15.11 +/- 1.63 0.341% * 0.0248% (0.11 0.02 0.02) = 0.001% QG2 VAL 39 - HN LEU 71 18.05 +/- 1.49 0.175% * 0.0292% (0.13 0.02 0.02) = 0.000% Distance limit 3.69 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 = 4.35, residual support = 9.46: T HN ILE 79 - HN GLU- 8 2.73 +/- 1.09 97.113% * 99.7507% (0.77 10.00 4.35 9.47) = 99.993% kept T HN ILE 79 - HN LEU 71 12.86 +/- 0.85 2.887% * 0.2493% (0.19 10.00 0.02 0.02) = 0.007% Distance limit 4.51 A violated in 1 structures by 0.10 A, kept. Peak 1448 (5.02, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.241, support = 3.14, residual support = 3.14: O HA GLU- 8 - HN GLU- 8 2.88 +/- 0.04 96.618% * 99.5583% (0.24 10.0 3.14 3.14) = 99.991% kept HA PHE 16 - HN GLU- 8 10.02 +/- 1.06 2.531% * 0.3335% (0.81 1.0 0.02 0.02) = 0.009% HA PHE 16 - HN LEU 71 22.10 +/- 1.50 0.225% * 0.0833% (0.20 1.0 0.02 0.02) = 0.000% HA GLU- 8 - HN LEU 71 15.62 +/- 1.00 0.626% * 0.0249% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 4.04 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 = 0.767, support = 0.02, residual support = 0.02: HB VAL 4 - HN GLU- 8 12.10 +/- 0.56 19.865% * 12.6741% (0.96 0.02 0.02) = 33.632% kept HG LEU 37 - HN GLU- 8 15.07 +/- 2.42 12.786% * 10.1712% (0.77 0.02 0.02) = 17.373% kept QB LYS+ 92 - HN GLU- 8 18.53 +/- 3.89 8.492% * 12.4508% (0.95 0.02 0.02) = 14.124% kept HD2 LYS+ 33 - HN GLU- 8 17.47 +/- 1.64 7.322% * 9.2238% (0.70 0.02 0.02) = 9.022% kept HB VAL 4 - HN LEU 71 12.89 +/- 0.82 16.897% * 3.1674% (0.24 0.02 0.02) = 7.149% kept QD LYS+ 109 - HN GLU- 8 35.28 +/-11.50 3.303% * 12.7023% (0.96 0.02 0.02) = 5.604% kept HD2 LYS+ 33 - HN LEU 71 16.19 +/- 1.55 9.082% * 2.3051% (0.18 0.02 0.02) = 2.797% kept QB LYS+ 92 - HN LEU 71 20.23 +/- 4.13 6.668% * 3.1115% (0.24 0.02 0.02) = 2.772% kept QD LYS+ 109 - HN LEU 71 36.18 +/-12.30 5.157% * 3.1744% (0.24 0.02 0.02) = 2.187% kept HG LEU 37 - HN LEU 71 20.38 +/- 1.63 4.321% * 2.5419% (0.19 0.02 0.02) = 1.467% kept QB LYS+ 119 - HN GLU- 8 59.20 +/-14.40 0.811% * 11.3918% (0.87 0.02 0.02) = 1.234% kept QB LYS+ 119 - HN LEU 71 59.45 +/-15.39 2.557% * 2.8469% (0.22 0.02 0.02) = 0.972% kept QB LYS+ 120 - HN LEU 71 62.81 +/-15.88 2.192% * 2.8469% (0.22 0.02 0.02) = 0.833% kept QB LYS+ 120 - HN GLU- 8 62.75 +/-14.61 0.548% * 11.3918% (0.87 0.02 0.02) = 0.833% kept Distance limit 3.72 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 = 0.669, support = 0.02, residual support = 0.107: HB VAL 38 - HN GLU- 8 11.71 +/- 2.64 8.028% * 17.7914% (0.95 0.02 0.02) = 24.240% kept HB2 LEU 31 - HN GLU- 8 12.11 +/- 1.81 5.790% * 17.7914% (0.95 0.02 0.02) = 17.481% kept HB VAL 43 - HN GLU- 8 13.57 +/- 2.51 5.563% * 15.1608% (0.81 0.02 0.02) = 14.314% kept HB2 LEU 31 - HN LEU 71 8.86 +/- 1.71 14.739% * 4.4462% (0.24 0.02 0.02) = 11.121% kept HB2 GLN 56 - HN GLU- 8 14.71 +/- 1.50 3.356% * 17.5167% (0.93 0.02 0.02) = 9.977% kept HG3 GLN 49 - HN GLU- 8 10.88 +/- 1.22 9.147% * 4.0410% (0.21 0.02 0.02) = 6.273% kept HB2 GLN 56 - HN LEU 71 15.32 +/- 3.14 4.954% * 4.3776% (0.23 0.02 0.02) = 3.681% kept HB2 LEU 28 - HN LEU 71 7.53 +/- 2.00 23.631% * 0.7944% (0.04 0.02 2.77) = 3.186% kept HG3 GLN 56 - HN GLU- 8 14.74 +/- 1.70 3.479% * 4.5259% (0.24 0.02 0.02) = 2.672% kept HB2 LEU 28 - HN GLU- 8 14.73 +/- 2.16 3.065% * 3.1788% (0.17 0.02 0.02) = 1.653% kept HB VAL 43 - HN LEU 71 16.36 +/- 1.76 2.544% * 3.7888% (0.20 0.02 0.02) = 1.636% kept HG3 GLN 56 - HN LEU 71 14.83 +/- 3.52 8.427% * 1.1311% (0.06 0.02 0.02) = 1.618% kept HB VAL 38 - HN LEU 71 18.53 +/- 1.40 1.547% * 4.4462% (0.24 0.02 0.02) = 1.167% kept HG3 GLN 49 - HN LEU 71 12.59 +/- 1.33 5.729% * 1.0099% (0.05 0.02 0.02) = 0.982% kept Distance limit 4.60 A violated in 15 structures by 1.74 A, eliminated. Peak unassigned. Peak 1451 (2.32, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.385, support = 0.02, residual support = 0.02: HG2 GLN 56 - HN GLU- 8 15.26 +/- 1.84 15.815% * 55.9562% (0.62 0.02 0.02) = 44.874% kept HG2 GLU- 60 - HN GLU- 8 13.82 +/- 2.04 21.468% * 24.0498% (0.27 0.02 0.02) = 26.181% kept HG2 GLN 56 - HN LEU 71 15.19 +/- 3.49 24.314% * 13.9838% (0.16 0.02 0.02) = 17.241% kept HG2 GLU- 60 - HN LEU 71 11.21 +/- 1.80 38.402% * 6.0102% (0.07 0.02 0.02) = 11.704% kept Distance limit 4.71 A violated in 20 structures by 4.99 A, eliminated. Peak unassigned. Peak 1452 (1.09, 8.12, 120.47 ppm): 10 chemical-shift based assignments, quality = 0.69, support = 1.18, residual support = 0.981: QG2 THR 10 - HN GLU- 8 8.03 +/- 0.52 12.707% * 59.0813% (0.91 1.67 0.70) = 45.011% kept HG3 LYS+ 20 - HN GLU- 8 6.34 +/- 0.88 28.354% * 17.5810% (0.47 0.96 2.22) = 29.888% kept QG2 THR 11 - HN GLU- 8 7.83 +/- 1.88 20.446% * 14.2892% (0.59 0.63 0.02) = 17.517% kept QB ALA 81 - HN GLU- 8 7.26 +/- 0.58 16.271% * 7.2145% (0.51 0.37 0.02) = 7.038% kept HG3 LYS+ 32 - HN GLU- 8 13.27 +/- 3.18 6.517% * 0.6253% (0.81 0.02 0.02) = 0.244% kept HG3 LYS+ 32 - HN LEU 71 11.43 +/- 1.80 5.171% * 0.7294% (0.20 0.09 0.02) = 0.226% kept QG2 THR 10 - HN LEU 71 13.62 +/- 1.81 2.946% * 0.1764% (0.23 0.02 0.02) = 0.031% QB ALA 81 - HN LEU 71 12.06 +/- 1.33 3.940% * 0.0984% (0.13 0.02 0.02) = 0.023% QG2 THR 11 - HN LEU 71 15.34 +/- 1.34 1.752% * 0.1135% (0.15 0.02 0.02) = 0.012% HG3 LYS+ 20 - HN LEU 71 16.16 +/- 1.62 1.895% * 0.0911% (0.12 0.02 0.02) = 0.010% Distance limit 4.89 A violated in 0 structures by 0.38 A, kept. 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 = 7.63, residual support = 36.4: HA LEU 68 - HN LEU 71 3.29 +/- 0.36 66.427% * 61.5756% (0.23 8.14 36.91) = 87.018% kept HB3 SER 67 - HN LEU 71 5.36 +/- 0.59 18.488% * 32.7477% (0.24 4.19 33.17) = 12.880% kept HA LEU 68 - HN GLU- 8 11.96 +/- 1.15 1.643% * 0.6051% (0.93 0.02 0.02) = 0.021% HA VAL 39 - HN GLU- 8 13.91 +/- 1.94 1.123% * 0.5788% (0.89 0.02 0.02) = 0.014% HB3 SER 67 - HN GLU- 8 16.91 +/- 1.69 0.863% * 0.6256% (0.96 0.02 0.02) = 0.011% HB THR 41 - HN GLU- 8 16.63 +/- 2.54 0.850% * 0.5439% (0.84 0.02 0.02) = 0.010% HD2 PRO 17 - HN GLU- 8 9.10 +/- 1.14 3.481% * 0.0967% (0.15 0.02 0.02) = 0.007% HA VAL 38 - HN GLU- 8 13.59 +/- 2.35 1.269% * 0.2578% (0.40 0.02 0.02) = 0.007% HB3 SER 45 - HN GLU- 8 17.98 +/- 1.85 0.507% * 0.6051% (0.93 0.02 0.02) = 0.007% QB SER 95 - HN GLU- 8 18.95 +/- 3.80 0.532% * 0.5439% (0.84 0.02 0.02) = 0.006% HA LYS+ 33 - HN GLU- 8 14.90 +/- 1.67 0.911% * 0.3052% (0.47 0.02 0.02) = 0.006% QB SER 95 - HN LEU 71 19.00 +/- 6.83 1.357% * 0.1359% (0.21 0.02 0.02) = 0.004% HA1 GLY 108 - HN GLU- 8 37.39 +/-11.95 0.277% * 0.6256% (0.96 0.02 0.02) = 0.004% HA LYS+ 33 - HN LEU 71 15.84 +/- 1.08 0.634% * 0.0763% (0.12 0.02 0.02) = 0.001% HB3 SER 45 - HN LEU 71 20.47 +/- 1.74 0.312% * 0.1512% (0.23 0.02 0.02) = 0.001% HA1 GLY 108 - HN LEU 71 38.42 +/-12.15 0.287% * 0.1563% (0.24 0.02 0.02) = 0.001% HB THR 41 - HN LEU 71 22.25 +/- 1.81 0.259% * 0.1359% (0.21 0.02 0.02) = 0.001% HA VAL 39 - HN LEU 71 22.21 +/- 1.44 0.239% * 0.1446% (0.22 0.02 0.02) = 0.001% HA VAL 38 - HN LEU 71 21.00 +/- 1.28 0.276% * 0.0644% (0.10 0.02 0.02) = 0.000% HD2 PRO 17 - HN LEU 71 21.60 +/- 1.62 0.265% * 0.0242% (0.04 0.02 0.02) = 0.000% Distance limit 5.00 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 = 6.32, residual support = 49.8: T HN LEU 7 - HN GLU- 8 4.41 +/- 0.08 92.027% * 99.4248% (0.33 10.00 6.32 49.77) = 99.981% kept T HN LEU 7 - HN LEU 71 13.05 +/- 0.73 3.667% * 0.2485% (0.08 10.00 0.02 0.02) = 0.010% HN VAL 43 - HN GLU- 8 14.90 +/- 2.02 2.997% * 0.2614% (0.87 1.00 0.02 0.02) = 0.009% HN VAL 43 - HN LEU 71 18.60 +/- 1.44 1.309% * 0.0653% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 5.02 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 = 0.165, support = 3.88, residual support = 19.0: O HA THR 14 - HN ASP- 15 2.34 +/- 0.09 59.217% * 66.4506% (0.16 10.0 3.84 19.30) = 87.591% kept HB THR 11 - HN ALA 13 4.21 +/- 1.17 22.799% * 20.3907% (0.23 1.0 4.27 11.49) = 10.348% kept HA THR 14 - HN ALA 13 4.76 +/- 0.33 7.657% * 11.9994% (0.15 1.0 3.85 42.78) = 2.045% kept HB THR 11 - HN ASP- 15 7.37 +/- 0.90 2.156% * 0.1018% (0.24 1.0 0.02 0.02) = 0.005% HA THR 41 - HN ALA 13 11.09 +/- 2.93 1.268% * 0.0805% (0.19 1.0 0.02 0.25) = 0.002% HA THR 41 - HN ASP- 15 14.97 +/- 3.10 0.612% * 0.0858% (0.20 1.0 0.02 0.02) = 0.001% HA PHE 91 - HN ALA 13 12.27 +/- 2.69 1.297% * 0.0362% (0.09 1.0 0.02 0.02) = 0.001% HA ASP- 90 - HN ALA 13 11.22 +/- 2.39 0.963% * 0.0432% (0.10 1.0 0.02 0.02) = 0.001% HA SER 45 - HN ALA 13 10.31 +/- 1.02 0.788% * 0.0396% (0.09 1.0 0.02 0.02) = 0.001% HA ASP- 93 - HN ALA 13 14.66 +/- 2.01 0.289% * 0.0890% (0.21 1.0 0.02 0.02) = 0.001% HA ASP- 93 - HN ASP- 15 18.07 +/- 4.06 0.262% * 0.0948% (0.23 1.0 0.02 0.02) = 0.001% HA MET 96 - HN ALA 13 18.73 +/- 3.92 0.282% * 0.0805% (0.19 1.0 0.02 0.02) = 0.001% HA ASP- 90 - HN ASP- 15 14.45 +/- 3.48 0.448% * 0.0461% (0.11 1.0 0.02 0.02) = 0.000% HA PHE 91 - HN ASP- 15 15.68 +/- 3.63 0.517% * 0.0386% (0.09 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 15 14.33 +/- 1.34 0.307% * 0.0461% (0.11 1.0 0.02 0.02) = 0.000% HA MET 96 - HN ASP- 15 22.30 +/- 5.18 0.157% * 0.0858% (0.20 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN ALA 13 14.24 +/- 1.50 0.291% * 0.0432% (0.10 1.0 0.02 0.02) = 0.000% HA SER 45 - HN ASP- 15 15.90 +/- 1.24 0.203% * 0.0422% (0.10 1.0 0.02 0.02) = 0.000% HA THR 62 - HN ALA 13 16.17 +/- 2.57 0.233% * 0.0297% (0.07 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ALA 13 20.98 +/- 1.24 0.086% * 0.0700% (0.17 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ASP- 15 22.58 +/- 1.54 0.071% * 0.0746% (0.18 1.0 0.02 0.02) = 0.000% HA THR 62 - HN ASP- 15 20.73 +/- 2.62 0.097% * 0.0317% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.225, support = 4.59, residual support = 14.4: O QB ASP- 15 - HN ASP- 15 2.41 +/- 0.26 85.150% * 94.3158% (0.23 10.0 4.60 14.46) = 99.656% kept QB ASP- 15 - HN ALA 13 7.43 +/- 0.73 4.447% * 3.8168% (0.21 1.0 0.86 0.02) = 0.211% kept HB3 ASP- 83 - HN ALA 13 6.24 +/- 1.29 7.210% * 1.4555% (0.05 1.0 1.36 0.02) = 0.130% kept HB3 ASP- 90 - HN ALA 13 11.60 +/- 2.41 1.420% * 0.0925% (0.22 1.0 0.02 0.02) = 0.002% HB3 ASP- 90 - HN ASP- 15 14.79 +/- 3.29 0.590% * 0.0986% (0.24 1.0 0.02 0.02) = 0.001% HB3 ASP- 83 - HN ASP- 15 11.61 +/- 1.49 0.903% * 0.0227% (0.05 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 15 22.47 +/- 2.64 0.158% * 0.1022% (0.24 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ALA 13 22.92 +/- 2.29 0.122% * 0.0959% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.243, support = 7.41, residual support = 49.3: T HN PHE 16 - HN ASP- 15 2.28 +/- 0.48 82.890% * 56.1739% (0.24 10.00 7.68 51.51) = 95.507% kept T HN PHE 16 - HN ALA 13 7.31 +/- 0.55 4.576% * 40.2990% (0.23 10.00 1.53 0.02) = 3.782% kept HD21 ASN 88 - HN ALA 13 6.62 +/- 2.76 10.056% * 3.4363% (0.20 1.00 1.50 10.21) = 0.709% kept HD21 ASN 88 - HN ASP- 15 10.85 +/- 3.00 1.562% * 0.0488% (0.21 1.00 0.02 0.02) = 0.002% HN TYR 77 - HN ASP- 15 17.77 +/- 1.73 0.353% * 0.0140% (0.06 1.00 0.02 0.02) = 0.000% HN TYR 77 - HN ALA 13 18.22 +/- 1.07 0.247% * 0.0132% (0.06 1.00 0.02 0.02) = 0.000% HN ASP- 75 - HN ASP- 15 21.54 +/- 1.79 0.173% * 0.0076% (0.03 1.00 0.02 0.02) = 0.000% HN ASP- 75 - HN ALA 13 21.47 +/- 1.03 0.144% * 0.0071% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 4.56, residual support = 22.3: QG2 THR 14 - HN ASP- 15 2.94 +/- 0.90 36.104% * 34.0354% (0.24 4.87 19.30) = 54.692% kept QG2 THR 10 - HN ALA 13 4.39 +/- 1.40 18.414% * 26.8819% (0.20 4.66 17.74) = 22.031% kept QG2 THR 14 - HN ALA 13 4.66 +/- 0.94 17.275% * 22.0516% (0.22 3.36 42.78) = 16.955% kept QG2 THR 11 - HN ALA 13 4.37 +/- 0.66 13.855% * 7.7050% (0.05 5.82 11.49) = 4.751% kept QG2 THR 10 - HN ASP- 15 7.06 +/- 1.60 4.248% * 8.1617% (0.21 1.33 0.02) = 1.543% kept QG2 THR 11 - HN ASP- 15 6.38 +/- 1.00 5.721% * 0.0282% (0.05 0.02 0.02) = 0.007% HG3 ARG+ 78 - HN ASP- 15 11.56 +/- 2.17 1.050% * 0.1426% (0.24 0.02 0.02) = 0.007% HB3 LYS+ 20 - HN ALA 13 12.59 +/- 1.63 0.652% * 0.1161% (0.20 0.02 0.02) = 0.003% HG3 ARG+ 78 - HN ALA 13 12.51 +/- 1.87 0.515% * 0.1338% (0.23 0.02 0.02) = 0.003% HB3 LYS+ 20 - HN ASP- 15 13.43 +/- 1.66 0.555% * 0.1237% (0.21 0.02 0.02) = 0.003% HG3 LYS+ 20 - HN ASP- 15 12.67 +/- 2.04 0.673% * 0.0396% (0.07 0.02 0.02) = 0.001% HG3 LYS+ 20 - HN ALA 13 12.42 +/- 1.43 0.573% * 0.0372% (0.06 0.02 0.02) = 0.001% HB3 LEU 68 - HN ALA 13 19.44 +/- 0.76 0.127% * 0.1338% (0.23 0.02 0.02) = 0.001% HB3 LEU 68 - HN ASP- 15 21.54 +/- 1.23 0.097% * 0.1426% (0.24 0.02 0.02) = 0.001% QG2 THR 2 - HN ALA 13 23.71 +/- 1.54 0.075% * 0.1291% (0.22 0.02 0.02) = 0.000% QG2 THR 2 - HN ASP- 15 24.61 +/- 1.53 0.067% * 0.1376% (0.24 0.02 0.02) = 0.000% Distance limit 3.94 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 = 4.27, residual support = 35.0: O HA ASN 12 - HN ALA 13 3.44 +/- 0.19 88.314% * 98.7327% (0.04 10.0 4.27 34.97) = 99.968% kept HA GLN 49 - HN ALA 13 12.39 +/- 1.35 2.095% * 0.5625% (0.23 1.0 0.02 0.02) = 0.014% HA ASN 12 - HN ASP- 15 7.90 +/- 0.85 8.428% * 0.1052% (0.04 1.0 0.02 0.02) = 0.010% HA GLN 49 - HN ASP- 15 15.09 +/- 1.70 1.163% * 0.5996% (0.24 1.0 0.02 0.02) = 0.008% Distance limit 4.24 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 = 6.37, residual support = 41.0: HN THR 14 - HN ALA 13 2.18 +/- 0.36 78.318% * 60.9965% (0.22 6.60 42.78) = 92.818% kept HN THR 14 - HN ASP- 15 4.54 +/- 0.07 10.237% * 33.8682% (0.24 3.44 19.30) = 6.736% kept HE1 HIS 80 - HN ALA 13 7.22 +/- 2.02 4.685% * 4.8143% (0.05 2.29 0.99) = 0.438% kept HE1 HIS 80 - HN ASP- 15 9.69 +/- 2.43 3.145% * 0.0447% (0.05 0.02 0.02) = 0.003% HN THR 41 - HN ALA 13 10.24 +/- 2.96 1.498% * 0.0918% (0.11 0.02 0.25) = 0.003% HN THR 41 - HN ASP- 15 13.92 +/- 3.11 0.490% * 0.0978% (0.12 0.02 0.02) = 0.001% HN VAL 38 - HN ALA 13 11.48 +/- 3.22 1.134% * 0.0420% (0.05 0.02 0.02) = 0.001% HN VAL 38 - HN ASP- 15 14.37 +/- 3.59 0.492% * 0.0447% (0.05 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.215, support = 3.75, residual support = 26.1: HB THR 14 - HN ASP- 15 3.46 +/- 0.49 50.137% * 48.6028% (0.22 3.86 19.30) = 68.193% kept HB THR 14 - HN ALA 13 4.92 +/- 0.71 24.784% * 43.5226% (0.21 3.68 42.78) = 30.185% kept HA GLU- 89 - HN ALA 13 8.95 +/- 3.30 10.744% * 5.1071% (0.22 0.41 0.02) = 1.536% kept HA GLU- 89 - HN ASP- 15 11.70 +/- 3.68 3.683% * 0.2657% (0.23 0.02 0.02) = 0.027% HA VAL 84 - HN ALA 13 9.20 +/- 1.30 3.480% * 0.1913% (0.17 0.02 0.02) = 0.019% HA LEU 37 - HN ALA 13 12.33 +/- 2.77 1.723% * 0.2492% (0.22 0.02 0.02) = 0.012% HA THR 85 - HN ALA 13 11.63 +/- 0.97 1.479% * 0.1598% (0.14 0.02 0.02) = 0.007% HA LEU 37 - HN ASP- 15 15.68 +/- 2.98 0.869% * 0.2657% (0.23 0.02 0.02) = 0.006% HA VAL 84 - HN ASP- 15 14.38 +/- 1.65 0.799% * 0.2039% (0.18 0.02 0.02) = 0.005% HA GLU- 98 - HN ALA 13 17.94 +/- 4.08 0.611% * 0.2110% (0.18 0.02 0.02) = 0.004% HA GLU- 98 - HN ASP- 15 21.53 +/- 5.41 0.380% * 0.2249% (0.20 0.02 0.02) = 0.002% HA THR 85 - HN ASP- 15 16.95 +/- 1.45 0.468% * 0.1703% (0.15 0.02 0.02) = 0.002% HA1 GLY 76 - HN ASP- 15 19.02 +/- 1.89 0.329% * 0.0958% (0.08 0.02 0.02) = 0.001% HA1 GLY 76 - HN ALA 13 20.28 +/- 1.18 0.262% * 0.0899% (0.08 0.02 0.02) = 0.001% HA THR 2 - HN ALA 13 27.24 +/- 1.58 0.108% * 0.0813% (0.07 0.02 0.02) = 0.000% HA THR 2 - HN ASP- 15 28.75 +/- 1.75 0.092% * 0.0867% (0.08 0.02 0.02) = 0.000% HA LYS+ 118 - HN ALA 13 60.89 +/-12.95 0.027% * 0.2285% (0.20 0.02 0.02) = 0.000% HA LYS+ 118 - HN ASP- 15 62.27 +/-13.54 0.024% * 0.2436% (0.21 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.01 A, kept. Peak 1466 (5.02, 8.44, 121.67 ppm): 4 chemical-shift based assignments, quality = 0.138, support = 3.28, residual support = 51.4: HA PHE 16 - HN ASP- 15 4.71 +/- 0.24 75.946% * 98.4384% (0.14 3.28 51.51) = 99.830% kept HA PHE 16 - HN ALA 13 9.35 +/- 0.64 10.783% * 0.5625% (0.13 0.02 0.02) = 0.081% HA GLU- 8 - HN ASP- 15 11.24 +/- 1.58 7.090% * 0.5155% (0.12 0.02 0.02) = 0.049% HA GLU- 8 - HN ALA 13 11.66 +/- 1.36 6.181% * 0.4836% (0.11 0.02 0.02) = 0.040% Distance limit 5.34 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 = 4.52, residual support = 42.3: O HB3 ASP- 54 - HN ASP- 54 3.31 +/- 0.18 89.298% * 99.2645% (0.29 10.0 4.52 42.31) = 99.995% kept HG3 MET 26 - HN LEU 71 9.79 +/- 1.28 5.347% * 0.0213% (0.06 1.0 0.02 0.02) = 0.001% HB3 ASP- 54 - HN LEU 71 15.95 +/- 4.09 2.102% * 0.0501% (0.15 1.0 0.02 0.02) = 0.001% QB ASP- 15 - HN ASP- 54 18.05 +/- 3.29 1.047% * 0.0538% (0.16 1.0 0.02 0.02) = 0.001% HB3 ASP- 83 - HN ASP- 54 23.99 +/- 1.64 0.248% * 0.2229% (0.65 1.0 0.02 0.02) = 0.001% HB3 ASP- 90 - HN ASP- 54 23.34 +/- 3.30 0.318% * 0.1367% (0.40 1.0 0.02 0.02) = 0.000% HB3 ASP- 83 - HN LEU 71 21.69 +/- 1.35 0.334% * 0.1124% (0.33 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN LEU 71 23.37 +/- 2.86 0.398% * 0.0689% (0.20 1.0 0.02 0.02) = 0.000% HG3 MET 26 - HN ASP- 54 20.86 +/- 2.99 0.486% * 0.0423% (0.12 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN LEU 71 21.52 +/- 2.41 0.422% * 0.0271% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.409, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN ASP- 54 23.83 +/- 1.46 24.909% * 45.8647% (0.59 0.02 0.02) = 44.626% kept HB2 ASP- 83 - HN LEU 71 21.46 +/- 1.38 34.473% * 23.1328% (0.30 0.02 0.02) = 31.150% kept HB3 TYR 100 - HN ASP- 54 29.73 +/- 7.46 19.380% * 20.6083% (0.27 0.02 0.02) = 15.601% kept HB3 TYR 100 - HN LEU 71 26.65 +/- 5.38 21.237% * 10.3942% (0.13 0.02 0.02) = 8.623% kept Distance limit 3.92 A violated in 20 structures by 14.33 A, eliminated. Peak unassigned. Peak 1469 (4.02, 8.08, 120.25 ppm): 8 chemical-shift based assignments, quality = 0.344, support = 4.4, residual support = 25.6: O HA1 GLY 53 - HN ASP- 54 3.11 +/- 0.37 90.319% * 99.4038% (0.34 10.0 4.40 25.62) = 99.991% kept HA VAL 114 - HN ASP- 54 56.54 +/-18.39 1.803% * 0.2024% (0.70 1.0 0.02 0.02) = 0.004% HA1 GLY 53 - HN LEU 71 12.71 +/- 3.92 4.024% * 0.0501% (0.17 1.0 0.02 0.02) = 0.002% HD2 PRO 23 - HN LEU 71 11.68 +/- 0.49 1.986% * 0.0387% (0.13 1.0 0.02 0.02) = 0.001% HA VAL 114 - HN LEU 71 53.23 +/-15.77 0.451% * 0.1021% (0.35 1.0 0.02 0.02) = 0.001% HA VAL 97 - HN ASP- 54 26.47 +/- 6.38 0.479% * 0.0840% (0.29 1.0 0.02 0.02) = 0.000% HD2 PRO 23 - HN ASP- 54 20.05 +/- 1.82 0.396% * 0.0766% (0.27 1.0 0.02 0.02) = 0.000% HA VAL 97 - HN LEU 71 22.84 +/- 5.52 0.542% * 0.0423% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.89 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 = 0.612, support = 2.2, residual support = 6.15: HG3 GLN 56 - HN ASP- 54 4.96 +/- 1.39 57.454% * 96.9510% (0.61 2.21 6.17) = 99.644% kept HB2 LEU 28 - HN LEU 71 7.53 +/- 2.00 33.213% * 0.4831% (0.34 0.02 2.77) = 0.287% kept HG3 GLN 56 - HN LEU 71 14.83 +/- 3.52 3.808% * 0.4430% (0.31 0.02 0.02) = 0.030% HB2 LEU 28 - HN ASP- 54 18.34 +/- 2.37 1.141% * 0.9579% (0.67 0.02 0.02) = 0.020% HB2 LYS+ 34 - HN LEU 71 14.75 +/- 1.02 1.899% * 0.2486% (0.17 0.02 0.02) = 0.008% HB2 LYS+ 34 - HN ASP- 54 22.60 +/- 1.90 0.527% * 0.4929% (0.34 0.02 0.02) = 0.005% HB VAL 43 - HN LEU 71 16.36 +/- 1.76 1.458% * 0.1420% (0.10 0.02 0.02) = 0.004% HB VAL 43 - HN ASP- 54 22.75 +/- 2.00 0.501% * 0.2815% (0.20 0.02 0.02) = 0.003% Distance limit 4.63 A violated in 0 structures by 0.04 A, kept. Peak 1473 (8.29, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.59, support = 8.12, residual support = 29.9: T HN ASP- 55 - HN ASP- 54 1.94 +/- 0.25 94.334% * 98.7963% (0.59 10.00 8.13 29.86) = 99.983% kept HN LEU 28 - HN LEU 71 6.81 +/- 1.32 3.829% * 0.3452% (0.05 1.00 0.75 2.77) = 0.014% T HN ASP- 55 - HN LEU 71 14.65 +/- 3.01 0.314% * 0.4983% (0.30 10.00 0.02 0.02) = 0.002% HN MET 102 - HN ASP- 54 30.06 +/- 9.61 0.659% * 0.0947% (0.57 1.00 0.02 0.02) = 0.001% HN SER 103 - HN ASP- 54 31.78 +/-10.22 0.468% * 0.1092% (0.65 1.00 0.02 0.02) = 0.001% HN MET 102 - HN LEU 71 26.78 +/- 6.71 0.069% * 0.0478% (0.29 1.00 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 28.58 +/- 6.73 0.052% * 0.0551% (0.33 1.00 0.02 0.02) = 0.000% HN LEU 28 - HN ASP- 54 18.94 +/- 2.19 0.123% * 0.0183% (0.11 1.00 0.02 0.02) = 0.000% HN VAL 39 - HN ASP- 54 24.81 +/- 1.55 0.052% * 0.0234% (0.14 1.00 0.02 0.02) = 0.000% HN VAL 39 - HN LEU 71 20.25 +/- 1.14 0.099% * 0.0118% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.361, support = 2.28, residual support = 7.21: O HA GLU- 98 - HN LYS+ 99 2.99 +/- 0.37 37.244% * 75.7796% (0.45 10.0 1.87 6.13) = 73.674% kept O HA LYS+ 99 - HN LYS+ 99 2.70 +/- 0.18 48.005% * 20.8973% (0.12 10.0 3.44 10.26) = 26.186% kept HA GLU- 98 - HN MET 96 7.52 +/- 0.69 2.575% * 1.7751% (0.37 1.0 0.54 0.02) = 0.119% kept HA THR 85 - HN MET 96 15.85 +/- 6.53 1.812% * 0.1091% (0.60 1.0 0.02 0.02) = 0.005% HA LEU 37 - HN LYS+ 99 18.74 +/- 7.36 1.075% * 0.1121% (0.62 1.0 0.02 0.02) = 0.003% HA THR 85 - HN LYS+ 99 16.34 +/- 5.83 0.661% * 0.1339% (0.74 1.0 0.02 0.02) = 0.002% HA LEU 37 - HN MET 96 19.50 +/- 7.00 0.598% * 0.0913% (0.50 1.0 0.02 0.02) = 0.001% HA LYS+ 92 - HN MET 96 8.77 +/- 2.04 2.845% * 0.0170% (0.09 1.0 0.02 0.02) = 0.001% HA GLU- 89 - HN LYS+ 99 16.91 +/- 4.48 0.410% * 0.1121% (0.62 1.0 0.02 0.02) = 0.001% HA VAL 84 - HN MET 96 15.37 +/- 4.88 0.648% * 0.0564% (0.31 1.0 0.02 0.02) = 0.001% HB THR 14 - HN LYS+ 99 19.95 +/- 5.67 0.349% * 0.0999% (0.55 1.0 0.02 0.02) = 0.001% HA GLU- 89 - HN MET 96 15.69 +/- 2.71 0.376% * 0.0913% (0.50 1.0 0.02 0.02) = 0.001% HA VAL 84 - HN LYS+ 99 16.21 +/- 4.76 0.492% * 0.0692% (0.38 1.0 0.02 0.02) = 0.001% HA1 GLY 76 - HN LYS+ 99 27.34 +/- 7.36 0.337% * 0.0937% (0.52 1.0 0.02 0.02) = 0.001% HB THR 14 - HN MET 96 19.78 +/- 3.91 0.262% * 0.0813% (0.45 1.0 0.02 0.02) = 0.001% HA LYS+ 99 - HN MET 96 9.94 +/- 1.03 1.237% * 0.0170% (0.09 1.0 0.02 0.02) = 0.001% HA LYS+ 92 - HN LYS+ 99 12.26 +/- 3.05 0.766% * 0.0209% (0.12 1.0 0.02 0.02) = 0.000% HA1 GLY 76 - HN MET 96 26.27 +/- 5.21 0.072% * 0.0763% (0.42 1.0 0.02 0.02) = 0.000% HA THR 2 - HN MET 96 28.94 +/- 6.83 0.070% * 0.0712% (0.39 1.0 0.02 0.02) = 0.000% HA THR 2 - HN LYS+ 99 29.84 +/- 6.96 0.056% * 0.0874% (0.48 1.0 0.02 0.02) = 0.000% HB THR 2 - HN LYS+ 99 32.25 +/- 7.02 0.043% * 0.0209% (0.12 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN LYS+ 99 54.01 +/- 8.45 0.009% * 0.0937% (0.52 1.0 0.02 0.02) = 0.000% HB THR 2 - HN MET 96 31.39 +/- 6.73 0.049% * 0.0170% (0.09 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN MET 96 56.45 +/-10.45 0.009% * 0.0763% (0.42 1.0 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.516, support = 3.0, residual support = 10.2: QD LYS+ 99 - HN LYS+ 99 3.13 +/- 0.59 73.499% * 85.6618% (0.52 3.01 10.26) = 99.774% kept QD LYS+ 92 - HN MET 96 8.92 +/- 2.07 4.547% * 0.7057% (0.64 0.02 0.02) = 0.051% QD LYS+ 92 - HN LYS+ 99 12.15 +/- 2.84 2.429% * 0.8666% (0.79 0.02 0.02) = 0.033% QD LYS+ 99 - HN MET 96 9.50 +/- 1.33 3.290% * 0.4637% (0.42 0.02 0.02) = 0.024% HD3 LYS+ 33 - HN LYS+ 99 18.89 +/- 7.73 3.553% * 0.3523% (0.32 0.02 0.02) = 0.020% HB2 LEU 7 - HN LYS+ 99 21.97 +/- 5.69 0.928% * 0.8880% (0.81 0.02 0.02) = 0.013% HB2 ARG+ 47 - HN MET 96 16.10 +/- 3.80 1.234% * 0.6121% (0.56 0.02 0.02) = 0.012% HD3 LYS+ 33 - HN MET 96 18.65 +/- 7.56 2.336% * 0.2869% (0.26 0.02 0.02) = 0.011% HB2 ARG+ 47 - HN LYS+ 99 17.41 +/- 4.19 0.848% * 0.7517% (0.68 0.02 0.02) = 0.010% HG LEU 7 - HN LYS+ 99 23.64 +/- 5.94 0.715% * 0.7517% (0.68 0.02 0.02) = 0.009% HD3 LYS+ 34 - HN MET 96 20.15 +/- 7.24 1.177% * 0.4022% (0.37 0.02 0.02) = 0.008% HD3 LYS+ 34 - HN LYS+ 99 20.46 +/- 6.97 0.924% * 0.4939% (0.45 0.02 0.02) = 0.007% HG2 LYS+ 34 - HN LYS+ 99 20.71 +/- 6.92 0.767% * 0.5694% (0.52 0.02 0.02) = 0.007% HG2 LYS+ 34 - HN MET 96 20.39 +/- 6.61 0.731% * 0.4637% (0.42 0.02 0.02) = 0.005% HB2 LEU 7 - HN MET 96 21.13 +/- 3.97 0.389% * 0.7231% (0.66 0.02 0.02) = 0.004% HG LEU 7 - HN MET 96 22.58 +/- 4.46 0.311% * 0.6121% (0.56 0.02 0.02) = 0.003% HB VAL 73 - HN MET 96 21.76 +/- 5.59 0.597% * 0.2608% (0.24 0.02 0.02) = 0.002% HB VAL 73 - HN LYS+ 99 23.40 +/- 5.34 0.371% * 0.3202% (0.29 0.02 0.02) = 0.002% HB3 LYS+ 58 - HN MET 96 21.46 +/- 4.92 0.702% * 0.1248% (0.11 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LYS+ 99 23.34 +/- 4.79 0.499% * 0.1533% (0.14 0.02 0.02) = 0.001% QB LYS+ 118 - HN LYS+ 99 48.11 +/- 8.12 0.032% * 0.6817% (0.62 0.02 0.02) = 0.000% QB LYS+ 118 - HN MET 96 50.26 +/- 9.74 0.037% * 0.5551% (0.50 0.02 0.02) = 0.000% QD LYS+ 119 - HN LYS+ 99 52.59 +/- 7.11 0.021% * 0.9304% (0.85 0.02 0.02) = 0.000% QD LYS+ 119 - HN MET 96 54.79 +/- 9.14 0.024% * 0.7577% (0.69 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 99 56.05 +/- 8.54 0.018% * 0.8880% (0.81 0.02 0.02) = 0.000% QD LYS+ 120 - HN MET 96 58.15 +/-10.41 0.020% * 0.7231% (0.66 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.544, support = 0.02, residual support = 0.02: HB2 MET 46 - HN LYS+ 99 16.90 +/- 3.66 11.271% * 13.5126% (0.79 0.02 0.02) = 17.984% kept HB2 MET 46 - HN MET 96 16.41 +/- 3.56 11.358% * 11.0038% (0.64 0.02 0.02) = 14.758% kept HB3 GLU- 36 - HN LYS+ 99 18.06 +/- 6.16 10.547% * 9.4694% (0.55 0.02 0.02) = 11.793% kept HB2 LEU 71 - HN MET 96 20.40 +/- 6.30 9.461% * 8.6559% (0.50 0.02 0.02) = 9.670% kept HB3 GLU- 19 - HN LYS+ 99 23.72 +/- 8.47 11.375% * 6.0179% (0.35 0.02 0.02) = 8.083% kept HB2 LEU 71 - HN LYS+ 99 22.38 +/- 5.04 6.293% * 10.6294% (0.62 0.02 0.02) = 7.899% kept HB3 GLU- 36 - HN MET 96 18.36 +/- 5.96 8.061% * 7.7113% (0.45 0.02 0.02) = 7.340% kept HB2 LYS+ 33 - HN LYS+ 99 19.23 +/- 7.23 9.170% * 6.0179% (0.35 0.02 0.02) = 6.516% kept HB2 LYS+ 33 - HN MET 96 19.13 +/- 7.31 10.432% * 4.9006% (0.29 0.02 0.02) = 6.036% kept HG3 PRO 23 - HN MET 96 22.89 +/- 6.47 3.928% * 7.7113% (0.45 0.02 0.02) = 3.577% kept HG3 PRO 23 - HN LYS+ 99 23.76 +/- 6.22 3.066% * 9.4694% (0.55 0.02 0.02) = 3.429% kept HB3 GLU- 19 - HN MET 96 23.75 +/- 6.07 5.036% * 4.9006% (0.29 0.02 0.02) = 2.914% kept Distance limit 4.30 A violated in 20 structures by 6.37 A, eliminated. Peak unassigned. Peak 1487 (1.29, 8.18, 122.38 ppm): 22 chemical-shift based assignments, quality = 0.585, support = 3.76, residual support = 10.2: QG LYS+ 99 - HN LYS+ 99 3.36 +/- 0.73 63.985% * 91.4626% (0.59 3.77 10.26) = 99.717% kept QG LYS+ 92 - HN MET 96 7.76 +/- 2.07 15.488% * 0.4990% (0.60 0.02 0.02) = 0.132% kept QG LYS+ 92 - HN LYS+ 99 11.43 +/- 2.55 3.063% * 0.6128% (0.74 0.02 0.02) = 0.032% QG LYS+ 99 - HN MET 96 10.23 +/- 1.14 2.911% * 0.3952% (0.48 0.02 0.02) = 0.020% HG13 ILE 79 - HN LYS+ 99 21.29 +/- 5.26 1.786% * 0.4853% (0.59 0.02 0.02) = 0.015% HG12 ILE 48 - HN MET 96 16.77 +/- 4.66 1.790% * 0.4805% (0.58 0.02 0.02) = 0.015% HB3 LEU 31 - HN MET 96 19.39 +/- 5.74 1.198% * 0.5552% (0.67 0.02 0.02) = 0.011% HG12 ILE 48 - HN LYS+ 99 17.98 +/- 4.11 0.910% * 0.5901% (0.71 0.02 0.02) = 0.009% HB3 LEU 31 - HN LYS+ 99 20.31 +/- 5.37 0.612% * 0.6818% (0.82 0.02 0.02) = 0.007% QG LYS+ 21 - HN LYS+ 99 22.55 +/- 6.32 0.566% * 0.7064% (0.85 0.02 0.02) = 0.007% QG2 THR 10 - HN LYS+ 99 15.40 +/- 3.23 1.275% * 0.3004% (0.36 0.02 0.02) = 0.007% QG LYS+ 21 - HN MET 96 22.21 +/- 5.23 0.559% * 0.5753% (0.69 0.02 0.02) = 0.005% QG2 THR 10 - HN MET 96 14.78 +/- 2.13 1.235% * 0.2446% (0.30 0.02 0.02) = 0.005% HG13 ILE 79 - HN MET 96 20.22 +/- 3.79 0.600% * 0.3952% (0.48 0.02 0.02) = 0.004% HB3 LYS+ 21 - HN LYS+ 99 24.43 +/- 7.58 0.607% * 0.3167% (0.38 0.02 0.02) = 0.003% HB3 LYS+ 21 - HN MET 96 24.13 +/- 6.41 0.651% * 0.2579% (0.31 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN MET 96 21.46 +/- 4.92 0.818% * 0.1841% (0.22 0.02 0.02) = 0.003% HB3 LYS+ 58 - HN LYS+ 99 23.34 +/- 4.79 0.617% * 0.2261% (0.27 0.02 0.02) = 0.002% HG LEU 50 - HN LYS+ 99 23.10 +/- 4.85 0.699% * 0.1398% (0.17 0.02 0.02) = 0.002% HG LEU 50 - HN MET 96 21.41 +/- 4.25 0.528% * 0.1138% (0.14 0.02 0.02) = 0.001% QB ALA 116 - HN LYS+ 99 40.34 +/- 6.26 0.055% * 0.4285% (0.52 0.02 0.02) = 0.000% QB ALA 116 - HN MET 96 42.42 +/- 8.13 0.048% * 0.3489% (0.42 0.02 0.02) = 0.000% Distance limit 4.73 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 = 3.25, residual support = 9.08: O HA SER 95 - HN MET 96 3.05 +/- 0.55 81.766% * 98.1167% (0.34 10.0 3.25 9.08) = 99.967% kept HB2 SER 27 - HN MET 96 20.03 +/- 8.58 6.550% * 0.1808% (0.62 1.0 0.02 0.02) = 0.015% HA SER 95 - HN LYS+ 99 10.15 +/- 1.01 2.998% * 0.1205% (0.42 1.0 0.02 0.02) = 0.005% HA VAL 82 - HN LYS+ 99 17.09 +/- 3.79 1.114% * 0.2285% (0.79 1.0 0.02 0.02) = 0.003% HB2 SER 27 - HN LYS+ 99 21.62 +/- 6.76 1.136% * 0.2220% (0.76 1.0 0.02 0.02) = 0.003% HA VAL 82 - HN MET 96 16.52 +/- 2.82 1.013% * 0.1861% (0.64 1.0 0.02 0.02) = 0.002% HA ASP- 55 - HN LYS+ 99 26.50 +/- 6.84 0.682% * 0.1302% (0.45 1.0 0.02 0.02) = 0.001% HA ASP- 55 - HN MET 96 24.88 +/- 5.56 0.666% * 0.1061% (0.37 1.0 0.02 0.02) = 0.001% HB THR 62 - HN MET 96 17.47 +/- 6.64 1.877% * 0.0353% (0.12 1.0 0.02 0.02) = 0.001% HB THR 62 - HN LYS+ 99 19.57 +/- 5.71 1.172% * 0.0434% (0.15 1.0 0.02 0.02) = 0.001% HA LYS+ 109 - HN LYS+ 99 28.55 +/- 3.36 0.160% * 0.1601% (0.55 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN LYS+ 99 26.21 +/- 6.35 0.311% * 0.0764% (0.26 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HN MET 96 31.52 +/- 6.72 0.145% * 0.1304% (0.45 1.0 0.02 0.02) = 0.000% HA ASP- 75 - HN MET 96 25.09 +/- 5.15 0.251% * 0.0622% (0.21 1.0 0.02 0.02) = 0.000% HA THR 111 - HN LYS+ 99 34.44 +/- 3.99 0.083% * 0.1110% (0.38 1.0 0.02 0.02) = 0.000% HA THR 111 - HN MET 96 37.25 +/- 7.07 0.076% * 0.0904% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.757, support = 2.43, residual support = 5.84: QG GLU- 98 - HN LYS+ 99 4.19 +/- 0.39 52.096% * 77.1389% (0.76 2.53 6.13) = 95.188% kept QG GLU- 98 - HN MET 96 7.14 +/- 0.96 12.672% * 13.3189% (0.62 0.54 0.02) = 3.998% kept QG GLU- 101 - HN LYS+ 99 7.65 +/- 1.12 10.788% * 2.1577% (0.71 0.08 0.02) = 0.551% kept QG GLU- 101 - HN MET 96 12.70 +/- 2.48 3.290% * 0.4623% (0.58 0.02 0.02) = 0.036% HB2 GLU- 36 - HN LYS+ 99 18.14 +/- 6.11 2.224% * 0.6662% (0.84 0.02 0.02) = 0.035% HG3 GLU- 19 - HN LYS+ 99 23.98 +/- 8.38 2.533% * 0.4935% (0.62 0.02 0.02) = 0.030% QG GLU- 89 - HN LYS+ 99 15.03 +/- 3.48 2.640% * 0.4122% (0.52 0.02 0.02) = 0.026% HB ILE 48 - HN MET 96 16.77 +/- 4.50 2.114% * 0.4623% (0.58 0.02 0.02) = 0.023% HB2 GLU- 36 - HN MET 96 18.31 +/- 5.90 1.502% * 0.5425% (0.68 0.02 0.02) = 0.019% QG GLU- 89 - HN MET 96 14.01 +/- 2.27 2.148% * 0.3357% (0.42 0.02 0.02) = 0.017% HB ILE 48 - HN LYS+ 99 18.31 +/- 3.82 1.044% * 0.5677% (0.71 0.02 0.02) = 0.014% HG LEU 68 - HN MET 96 20.74 +/- 6.31 1.356% * 0.3357% (0.42 0.02 0.02) = 0.011% HG3 GLU- 19 - HN MET 96 23.68 +/- 6.59 1.123% * 0.4019% (0.50 0.02 0.02) = 0.011% HB2 LEU 68 - HN MET 96 22.21 +/- 6.31 1.040% * 0.4019% (0.50 0.02 0.02) = 0.010% HB2 MET 26 - HN MET 96 21.72 +/- 6.37 1.097% * 0.3357% (0.42 0.02 0.02) = 0.009% HB2 MET 26 - HN LYS+ 99 22.74 +/- 6.20 0.634% * 0.4122% (0.52 0.02 0.02) = 0.006% HG LEU 68 - HN LYS+ 99 22.17 +/- 5.89 0.624% * 0.4122% (0.52 0.02 0.02) = 0.006% HB2 LEU 68 - HN LYS+ 99 23.74 +/- 5.57 0.472% * 0.4935% (0.62 0.02 0.02) = 0.006% HG2 GLU- 3 - HN MET 96 26.81 +/- 6.00 0.340% * 0.2912% (0.37 0.02 0.02) = 0.002% HG2 GLU- 3 - HN LYS+ 99 28.12 +/- 5.85 0.263% * 0.3576% (0.45 0.02 0.02) = 0.002% Distance limit 5.16 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 = 1.24, residual support = 1.43: O QB MET 96 - HN MET 96 2.85 +/- 0.32 79.837% * 98.5657% (0.34 10.0 1.24 1.43) = 99.940% kept QB MET 96 - HN LYS+ 99 7.03 +/- 1.39 13.086% * 0.1949% (0.42 1.0 0.02 0.02) = 0.032% HB3 ASP- 44 - HN LYS+ 99 17.24 +/- 6.31 3.979% * 0.2907% (0.62 1.0 0.02 0.02) = 0.015% HB2 ASP- 90 - HN LYS+ 99 16.32 +/- 4.96 1.148% * 0.3924% (0.84 1.0 0.02 0.02) = 0.006% HB2 ASP- 90 - HN MET 96 14.76 +/- 2.99 1.022% * 0.3196% (0.68 1.0 0.02 0.02) = 0.004% HB3 ASP- 44 - HN MET 96 17.34 +/- 6.30 0.928% * 0.2367% (0.50 1.0 0.02 0.02) = 0.003% Distance limit 5.04 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 = 0.328, support = 0.02, residual support = 0.02: HA GLN 49 - HN MET 96 18.10 +/- 3.70 45.084% * 75.3793% (0.38 0.02 0.02) = 82.449% kept HA GLN 49 - HN LYS+ 99 19.74 +/- 4.13 36.619% * 14.8974% (0.08 0.02 0.02) = 13.235% kept HA GLN 49 - HN TYR 107 33.01 +/- 9.69 18.297% * 9.7233% (0.05 0.02 0.02) = 4.316% kept Distance limit 3.86 A violated in 20 structures by 12.06 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 = 3.32, residual support = 75.0: O HB3 TYR 107 - HN TYR 107 3.09 +/- 0.49 72.413% * 94.2796% (0.10 10.0 3.32 75.04) = 99.895% kept HE2 LYS+ 33 - HN MET 96 18.33 +/- 7.81 5.248% * 0.6354% (0.68 1.0 0.02 0.02) = 0.049% HB3 PHE 91 - HN MET 96 10.60 +/- 2.50 4.531% * 0.1631% (0.18 1.0 0.02 0.02) = 0.011% HG2 MET 26 - HN MET 96 21.40 +/- 6.84 0.991% * 0.7069% (0.76 1.0 0.02 0.02) = 0.010% HE2 LYS+ 33 - HN LYS+ 99 18.56 +/- 7.56 3.809% * 0.1256% (0.13 1.0 0.02 0.02) = 0.007% HB2 ASP- 55 - HN MET 96 26.11 +/- 6.11 0.503% * 0.6570% (0.71 1.0 0.02 0.02) = 0.005% HB2 PHE 51 - HN LYS+ 99 23.49 +/- 5.91 1.832% * 0.1435% (0.15 1.0 0.02 0.02) = 0.004% HB3 TYR 107 - HN MET 96 26.38 +/- 6.54 0.344% * 0.7309% (0.78 1.0 0.02 0.02) = 0.004% HB2 PHE 51 - HN MET 96 22.10 +/- 3.99 0.328% * 0.7260% (0.78 1.0 0.02 0.02) = 0.003% HE3 LYS+ 58 - HN MET 96 23.36 +/- 5.97 0.319% * 0.6354% (0.68 1.0 0.02 0.02) = 0.003% HB3 PHE 91 - HN LYS+ 99 12.85 +/- 4.40 3.742% * 0.0322% (0.03 1.0 0.02 0.92) = 0.002% HB3 PHE 16 - HN MET 96 22.79 +/- 5.32 0.825% * 0.1283% (0.14 1.0 0.02 0.02) = 0.002% HB2 ASP- 55 - HN LYS+ 99 27.78 +/- 7.13 0.683% * 0.1298% (0.14 1.0 0.02 0.02) = 0.001% HG2 MET 26 - HN LYS+ 99 22.06 +/- 6.89 0.606% * 0.1397% (0.15 1.0 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN TYR 107 30.20 +/- 9.81 0.721% * 0.0820% (0.09 1.0 0.02 0.02) = 0.001% HB2 PHE 51 - HN TYR 107 35.89 +/-11.90 0.403% * 0.0937% (0.10 1.0 0.02 0.02) = 0.001% HB3 TYR 107 - HN LYS+ 99 23.07 +/- 2.49 0.211% * 0.1444% (0.16 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN LYS+ 99 25.28 +/- 5.68 0.234% * 0.1256% (0.13 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN LYS+ 99 22.83 +/- 7.37 0.863% * 0.0254% (0.03 1.0 0.02 0.02) = 0.000% HB2 ASP- 55 - HN TYR 107 39.43 +/-13.15 0.228% * 0.0847% (0.09 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HN TYR 107 28.13 +/- 8.07 0.723% * 0.0210% (0.02 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HN TYR 107 36.98 +/-12.16 0.157% * 0.0820% (0.09 1.0 0.02 0.02) = 0.000% HG2 MET 26 - HN TYR 107 33.48 +/- 9.90 0.122% * 0.0912% (0.10 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN TYR 107 34.82 +/-10.46 0.165% * 0.0165% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.42 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 = 3.94, residual support = 75.0: O HA TYR 107 - HN TYR 107 2.87 +/- 0.08 79.317% * 94.9472% (0.10 10.0 3.94 75.04) = 99.956% kept HB THR 42 - HN MET 96 17.85 +/- 6.17 1.342% * 0.5739% (0.60 1.0 0.02 0.02) = 0.010% HA SER 103 - HN MET 96 17.27 +/- 4.17 0.827% * 0.7247% (0.76 1.0 0.02 0.02) = 0.008% HB THR 42 - HN LYS+ 99 17.56 +/- 6.28 2.665% * 0.1134% (0.12 1.0 0.02 0.02) = 0.004% HA1 GLY 59 - HN MET 96 19.51 +/- 5.67 0.758% * 0.3367% (0.35 1.0 0.02 0.02) = 0.003% HA TYR 77 - HN LYS+ 99 25.24 +/- 6.84 2.338% * 0.0840% (0.09 1.0 0.02 0.02) = 0.003% HA TYR 107 - HN MET 96 26.21 +/- 6.46 0.243% * 0.7361% (0.77 1.0 0.02 0.02) = 0.002% HA SER 103 - HN LYS+ 99 12.21 +/- 1.43 1.233% * 0.1432% (0.15 1.0 0.02 0.02) = 0.002% HA GLN 56 - HN MET 96 23.41 +/- 5.32 0.502% * 0.3087% (0.32 1.0 0.02 0.02) = 0.002% HA SER 103 - HN TYR 107 11.73 +/- 1.31 1.522% * 0.0935% (0.10 1.0 0.02 0.02) = 0.002% HA MET 102 - HN MET 96 15.45 +/- 3.02 0.921% * 0.1016% (0.11 1.0 0.02 0.02) = 0.001% HA TYR 77 - HN MET 96 24.01 +/- 4.72 0.204% * 0.4252% (0.45 1.0 0.02 0.02) = 0.001% HA MET 102 - HN LYS+ 99 9.44 +/- 1.50 3.941% * 0.0201% (0.02 1.0 0.02 0.02) = 0.001% HA SER 113 - HN TYR 107 20.25 +/- 3.03 0.668% * 0.0869% (0.09 1.0 0.02 0.02) = 0.001% HA1 GLY 59 - HN LYS+ 99 21.66 +/- 4.99 0.844% * 0.0665% (0.07 1.0 0.02 0.02) = 0.001% HA TYR 77 - HN TYR 107 36.92 +/-13.00 0.641% * 0.0548% (0.06 1.0 0.02 0.02) = 0.000% HA SER 113 - HN MET 96 42.65 +/- 8.14 0.045% * 0.6735% (0.71 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN LYS+ 99 22.97 +/- 2.68 0.183% * 0.1455% (0.15 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN LYS+ 99 25.11 +/- 6.27 0.322% * 0.0610% (0.06 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN TYR 107 37.18 +/-12.37 0.430% * 0.0398% (0.04 1.0 0.02 0.02) = 0.000% HB THR 42 - HN TYR 107 29.78 +/- 7.93 0.155% * 0.0740% (0.08 1.0 0.02 0.02) = 0.000% HA MET 102 - HN TYR 107 14.61 +/- 1.46 0.704% * 0.0131% (0.01 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN TYR 107 34.40 +/-10.04 0.151% * 0.0434% (0.05 1.0 0.02 0.02) = 0.000% HA SER 113 - HN LYS+ 99 39.98 +/- 5.68 0.042% * 0.1331% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.62 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 = 0.268, support = 3.12, residual support = 8.71: O QB LYS+ 99 - HN LYS+ 99 2.51 +/- 0.45 42.038% * 48.0507% (0.16 10.0 3.36 10.26) = 76.982% kept HB VAL 97 - HN MET 96 4.85 +/- 0.91 11.027% * 28.2892% (0.68 1.0 2.68 5.50) = 11.889% kept QG MET 96 - HN MET 96 3.89 +/- 0.51 14.214% * 19.3933% (0.63 1.0 1.99 1.43) = 10.505% kept HB VAL 97 - HN LYS+ 99 5.18 +/- 1.08 8.670% * 1.7521% (0.13 1.0 0.84 0.02) = 0.579% kept QG MET 96 - HN LYS+ 99 7.23 +/- 1.67 7.050% * 0.0385% (0.12 1.0 0.02 0.02) = 0.010% QB LYS+ 99 - HN MET 96 9.24 +/- 1.24 1.028% * 0.2431% (0.79 1.0 0.02 0.02) = 0.010% QG MET 102 - HN LYS+ 99 9.34 +/- 2.01 8.611% * 0.0148% (0.05 1.0 0.02 0.02) = 0.005% QB MET 18 - HN MET 96 18.64 +/- 5.09 0.321% * 0.2346% (0.76 1.0 0.02 0.02) = 0.003% QG MET 102 - HN MET 96 14.48 +/- 3.59 0.944% * 0.0750% (0.24 1.0 0.02 0.02) = 0.003% HG3 MET 46 - HN MET 96 15.91 +/- 4.17 0.376% * 0.1573% (0.51 1.0 0.02 0.02) = 0.002% HG3 GLU- 60 - HN MET 96 16.98 +/- 4.49 0.283% * 0.2031% (0.66 1.0 0.02 0.02) = 0.002% QB MET 18 - HN LYS+ 99 18.67 +/- 6.84 0.936% * 0.0464% (0.15 1.0 0.02 0.02) = 0.002% HB3 LYS+ 34 - HN MET 96 19.89 +/- 6.00 0.264% * 0.1376% (0.45 1.0 0.02 0.02) = 0.001% HB ILE 79 - HN MET 96 19.80 +/- 3.49 0.133% * 0.2431% (0.79 1.0 0.02 0.02) = 0.001% HG3 GLN 49 - HN MET 96 18.24 +/- 3.74 0.174% * 0.1475% (0.48 1.0 0.02 0.02) = 0.001% HB ILE 9 - HN MET 96 19.49 +/- 4.70 0.241% * 0.1000% (0.32 1.0 0.02 0.02) = 0.001% HB2 GLU- 19 - HN MET 96 23.75 +/- 6.02 0.219% * 0.0481% (0.16 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN MET 96 21.19 +/- 6.92 0.315% * 0.0329% (0.11 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN LYS+ 99 16.44 +/- 3.80 0.270% * 0.0311% (0.10 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN LYS+ 99 20.79 +/- 5.24 0.139% * 0.0481% (0.16 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN LYS+ 99 19.25 +/- 4.08 0.159% * 0.0401% (0.13 1.0 0.02 0.02) = 0.000% QG MET 96 - HN TYR 107 22.00 +/- 5.84 0.214% * 0.0251% (0.08 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN LYS+ 99 20.20 +/- 6.23 0.192% * 0.0272% (0.09 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN TYR 107 32.81 +/-10.29 0.260% * 0.0190% (0.06 1.0 0.02 0.02) = 0.000% QG MET 102 - HN TYR 107 11.94 +/- 1.72 0.507% * 0.0097% (0.03 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - HN LYS+ 99 19.66 +/- 4.60 0.145% * 0.0291% (0.09 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN LYS+ 99 20.11 +/- 6.07 0.192% * 0.0198% (0.06 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN TYR 107 19.49 +/- 2.20 0.105% * 0.0314% (0.10 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN MET 96 45.48 +/- 8.39 0.010% * 0.2410% (0.78 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN TYR 107 23.59 +/- 3.46 0.080% * 0.0311% (0.10 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN TYR 107 24.24 +/- 4.72 0.088% * 0.0272% (0.09 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN LYS+ 99 23.92 +/- 8.12 0.252% * 0.0095% (0.03 1.0 0.02 0.02) = 0.000% QB MET 18 - HN TYR 107 30.09 +/- 8.73 0.052% * 0.0303% (0.10 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN TYR 107 32.96 +/- 9.20 0.058% * 0.0262% (0.08 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN TYR 107 33.54 +/- 9.86 0.048% * 0.0314% (0.10 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN TYR 107 32.26 +/- 9.30 0.060% * 0.0178% (0.06 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN LYS+ 99 22.24 +/- 6.28 0.140% * 0.0065% (0.02 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN TYR 107 29.78 +/- 7.61 0.045% * 0.0203% (0.07 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN LYS+ 99 42.96 +/- 5.98 0.010% * 0.0476% (0.15 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN TYR 107 33.31 +/- 9.16 0.037% * 0.0129% (0.04 1.0 0.02 0.02) = 0.000% HB2 GLU- 19 - HN TYR 107 35.76 +/-11.46 0.046% * 0.0062% (0.02 1.0 0.02 0.02) = 0.000% HB3 MET 26 - HN TYR 107 33.60 +/- 9.74 0.046% * 0.0042% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.0927, support = 3.71, residual support = 61.5: QD TYR 107 - HN TYR 107 4.06 +/- 0.19 55.093% * 51.8719% (0.08 4.09 75.04) = 80.370% kept QD TYR 100 - HN LYS+ 99 6.33 +/- 0.54 15.782% * 40.5487% (0.11 2.32 6.66) = 17.997% kept HD22 ASN 29 - HN MET 96 18.67 +/- 9.23 20.905% * 2.4340% (0.74 0.02 0.02) = 1.431% kept QD TYR 100 - HN MET 96 12.30 +/- 1.06 2.121% * 1.7674% (0.54 0.02 0.02) = 0.105% kept QD TYR 107 - HN MET 96 23.25 +/- 5.90 0.810% * 1.9664% (0.60 0.02 0.02) = 0.045% HD22 ASN 29 - HN TYR 107 32.34 +/- 9.33 2.625% * 0.3140% (0.10 0.02 0.02) = 0.023% HD22 ASN 29 - HN LYS+ 99 20.66 +/- 6.80 1.280% * 0.4810% (0.15 0.02 0.02) = 0.017% QD TYR 107 - HN LYS+ 99 20.29 +/- 2.11 0.524% * 0.3886% (0.12 0.02 0.02) = 0.006% QD TYR 100 - HN TYR 107 18.35 +/- 2.49 0.858% * 0.2280% (0.07 0.02 0.02) = 0.006% Distance limit 5.31 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 = 0.318, support = 1.89, residual support = 4.83: QG1 VAL 97 - HN MET 96 4.25 +/- 0.86 35.749% * 80.0841% (0.35 1.98 5.50) = 87.730% kept QG1 VAL 97 - HN LYS+ 99 4.05 +/- 1.24 38.466% * 10.1266% (0.07 1.27 0.02) = 11.937% kept QG2 VAL 38 - HN MET 96 16.36 +/- 5.40 1.645% * 1.7882% (0.78 0.02 0.02) = 0.090% QG1 VAL 39 - HN MET 96 16.00 +/- 5.13 2.638% * 0.8089% (0.35 0.02 0.02) = 0.065% QG1 VAL 39 - HN LYS+ 99 15.67 +/- 5.84 8.546% * 0.1599% (0.07 0.02 0.02) = 0.042% QG2 THR 10 - HN MET 96 14.78 +/- 2.13 0.779% * 1.5185% (0.66 0.02 0.02) = 0.036% QG1 VAL 73 - HN MET 96 17.51 +/- 4.47 0.841% * 0.8089% (0.35 0.02 0.02) = 0.021% QG2 VAL 38 - HN LYS+ 99 16.12 +/- 5.88 1.499% * 0.3534% (0.15 0.02 0.02) = 0.016% QG2 VAL 38 - HN TYR 107 26.44 +/- 8.54 1.834% * 0.2307% (0.10 0.02 0.02) = 0.013% QD1 LEU 7 - HN MET 96 17.94 +/- 3.81 0.456% * 0.6154% (0.27 0.02 0.02) = 0.009% QG2 THR 10 - HN LYS+ 99 15.40 +/- 3.23 0.851% * 0.3001% (0.13 0.02 0.02) = 0.008% QG1 VAL 114 - HN TYR 107 19.31 +/- 2.80 1.224% * 0.1863% (0.08 0.02 0.02) = 0.007% QD1 LEU 50 - HN MET 96 18.11 +/- 3.91 0.596% * 0.3160% (0.14 0.02 0.02) = 0.006% QG2 THR 10 - HN TYR 107 26.31 +/- 7.78 0.687% * 0.1959% (0.09 0.02 0.02) = 0.004% QG1 VAL 114 - HN MET 96 37.74 +/- 6.99 0.074% * 1.4446% (0.63 0.02 0.02) = 0.003% QD1 LEU 7 - HN LYS+ 99 18.81 +/- 4.68 0.865% * 0.1216% (0.05 0.02 0.02) = 0.003% QG1 VAL 73 - HN LYS+ 99 18.89 +/- 4.43 0.541% * 0.1599% (0.07 0.02 0.02) = 0.003% QG1 VAL 39 - HN TYR 107 26.21 +/- 7.94 0.680% * 0.1043% (0.05 0.02 0.02) = 0.002% QD1 LEU 50 - HN LYS+ 99 19.68 +/- 4.29 0.694% * 0.0624% (0.03 0.02 0.02) = 0.001% QG1 VAL 97 - HN TYR 107 19.82 +/- 3.90 0.396% * 0.1043% (0.05 0.02 0.02) = 0.001% QG1 VAL 73 - HN TYR 107 28.57 +/- 8.89 0.283% * 0.1043% (0.05 0.02 0.02) = 0.001% QG1 VAL 114 - HN LYS+ 99 35.59 +/- 5.04 0.098% * 0.2855% (0.12 0.02 0.02) = 0.001% QD1 LEU 7 - HN TYR 107 28.67 +/- 9.04 0.271% * 0.0794% (0.03 0.02 0.02) = 0.001% QD1 LEU 50 - HN TYR 107 29.89 +/- 9.41 0.287% * 0.0408% (0.02 0.02 0.02) = 0.000% Distance limit 4.88 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 = 0.73, support = 2.29, residual support = 9.33: QB SER 95 - HN MET 96 3.14 +/- 0.87 46.300% * 80.6158% (0.76 2.31 9.08) = 95.552% kept HA1 GLY 108 - HN TYR 107 5.08 +/- 0.33 16.643% * 8.2645% (0.08 2.32 18.66) = 3.521% kept HA1 GLY 64 - HN MET 96 18.00 +/- 8.62 5.482% * 5.5442% (0.22 0.55 0.02) = 0.778% kept HA VAL 39 - HN MET 96 19.61 +/- 7.05 2.282% * 0.6674% (0.73 0.02 0.02) = 0.039% HB THR 41 - HN MET 96 19.04 +/- 6.47 0.758% * 0.6977% (0.76 0.02 0.02) = 0.014% HB THR 41 - HN LYS+ 99 18.31 +/- 6.95 3.734% * 0.1379% (0.15 0.02 0.02) = 0.013% QB SER 103 - HN MET 96 15.90 +/- 3.54 1.277% * 0.3241% (0.35 0.02 0.02) = 0.011% QB SER 95 - HN LYS+ 99 8.93 +/- 1.40 2.989% * 0.1379% (0.15 0.02 0.02) = 0.011% HA VAL 39 - HN LYS+ 99 19.07 +/- 7.56 3.006% * 0.1319% (0.14 0.02 0.02) = 0.010% HB3 SER 45 - HN MET 96 16.41 +/- 5.28 0.942% * 0.4093% (0.45 0.02 0.02) = 0.010% HD2 PRO 17 - HN MET 96 22.11 +/- 4.81 0.863% * 0.3804% (0.41 0.02 0.02) = 0.008% HA LEU 68 - HN MET 96 21.08 +/- 6.36 0.491% * 0.4093% (0.45 0.02 0.02) = 0.005% QB SER 103 - HN TYR 107 10.48 +/- 1.78 3.879% * 0.0418% (0.05 0.02 0.02) = 0.004% QB SER 95 - HN TYR 107 22.80 +/- 6.92 1.680% * 0.0900% (0.10 0.02 0.02) = 0.004% HB3 SER 67 - HN MET 96 23.80 +/- 6.83 0.294% * 0.4966% (0.54 0.02 0.02) = 0.004% HD2 PRO 17 - HN LYS+ 99 22.36 +/- 7.35 1.661% * 0.0752% (0.08 0.02 0.02) = 0.003% QB SER 103 - HN LYS+ 99 11.51 +/- 1.29 1.511% * 0.0641% (0.07 0.02 0.02) = 0.002% HA1 GLY 108 - HN MET 96 28.81 +/- 6.42 0.172% * 0.5525% (0.60 0.02 0.02) = 0.002% HA LYS+ 33 - HN MET 96 18.33 +/- 6.48 0.892% * 0.0978% (0.11 0.02 0.02) = 0.002% HB3 SER 45 - HN LYS+ 99 16.79 +/- 4.89 0.684% * 0.0809% (0.09 0.02 0.02) = 0.001% HA1 GLY 64 - HN TYR 107 32.25 +/- 8.78 1.196% * 0.0259% (0.03 0.02 0.02) = 0.001% HD2 PRO 17 - HN TYR 107 34.81 +/-11.09 0.464% * 0.0491% (0.05 0.02 0.02) = 0.001% HA LEU 68 - HN LYS+ 99 22.83 +/- 5.32 0.255% * 0.0809% (0.09 0.02 0.02) = 0.001% HA1 GLY 64 - HN LYS+ 99 20.18 +/- 6.07 0.502% * 0.0397% (0.04 0.02 0.02) = 0.001% HB3 SER 67 - HN TYR 107 35.84 +/-10.55 0.263% * 0.0641% (0.07 0.02 0.02) = 0.000% HA1 GLY 108 - HN LYS+ 99 25.81 +/- 3.19 0.139% * 0.1092% (0.12 0.02 0.02) = 0.000% HB3 SER 67 - HN LYS+ 99 25.44 +/- 5.32 0.148% * 0.0981% (0.11 0.02 0.02) = 0.000% HB THR 41 - HN TYR 107 30.37 +/- 9.70 0.151% * 0.0900% (0.10 0.02 0.02) = 0.000% HA VAL 39 - HN TYR 107 31.50 +/- 9.88 0.127% * 0.0861% (0.09 0.02 0.02) = 0.000% HA LEU 68 - HN TYR 107 34.58 +/-10.19 0.207% * 0.0528% (0.06 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 18.32 +/- 6.48 0.548% * 0.0193% (0.02 0.02 0.02) = 0.000% HB3 SER 45 - HN TYR 107 29.43 +/- 8.35 0.159% * 0.0528% (0.06 0.02 0.02) = 0.000% HA LYS+ 33 - HN TYR 107 30.56 +/- 9.38 0.301% * 0.0126% (0.01 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.0811, support = 3.31, residual support = 75.0: O HB2 TYR 107 - HN TYR 107 2.75 +/- 0.44 79.203% * 94.8122% (0.08 10.0 3.31 75.04) = 99.910% kept HB2 PHE 91 - HN MET 96 10.70 +/- 2.37 2.745% * 0.8232% (0.71 1.0 0.02 0.02) = 0.030% HB2 PHE 91 - HN LYS+ 99 12.72 +/- 4.54 10.423% * 0.1627% (0.14 1.0 0.02 0.92) = 0.023% HB2 ASN 12 - HN MET 96 16.71 +/- 3.95 1.312% * 0.6666% (0.57 1.0 0.02 0.02) = 0.012% HE2 LYS+ 34 - HN MET 96 20.13 +/- 7.54 0.737% * 0.9098% (0.78 1.0 0.02 0.02) = 0.009% HD2 ARG+ 47 - HN MET 96 16.86 +/- 3.85 0.487% * 0.8474% (0.73 1.0 0.02 0.02) = 0.005% HB2 ASN 12 - HN LYS+ 99 16.98 +/- 4.69 2.874% * 0.1317% (0.11 1.0 0.02 0.02) = 0.005% HB2 TYR 107 - HN MET 96 25.73 +/- 6.53 0.301% * 0.7350% (0.63 1.0 0.02 0.02) = 0.003% HD2 ARG+ 47 - HN LYS+ 99 17.94 +/- 4.40 0.615% * 0.1675% (0.14 1.0 0.02 0.02) = 0.001% HE2 LYS+ 34 - HN LYS+ 99 20.34 +/- 7.74 0.434% * 0.1798% (0.15 1.0 0.02 0.02) = 0.001% HB2 PHE 91 - HN TYR 107 28.15 +/- 7.96 0.293% * 0.1062% (0.09 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HN LYS+ 99 22.37 +/- 2.56 0.179% * 0.1453% (0.12 1.0 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN TYR 107 31.32 +/- 9.00 0.164% * 0.1093% (0.09 1.0 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN TYR 107 32.24 +/- 9.31 0.120% * 0.1174% (0.10 1.0 0.02 0.02) = 0.000% HB2 ASN 12 - HN TYR 107 30.67 +/- 7.81 0.114% * 0.0860% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.56 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 = 6.56, residual support = 69.0: O HA GLN 49 - HN LEU 50 2.23 +/- 0.07 99.744% * 99.9105% (0.58 10.0 6.56 69.03) = 100.000% kept HA GLN 49 - HN ASP- 104 26.87 +/- 7.73 0.134% * 0.0846% (0.49 1.0 0.02 0.02) = 0.000% HA GLN 49 - HN ARG+ 110 39.97 +/-11.89 0.122% * 0.0049% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.758, support = 7.49, residual support = 168.2: O HB3 LEU 50 - HN LEU 50 2.52 +/- 0.20 81.081% * 93.3037% (0.76 10.0 7.51 168.71) = 99.688% kept QG2 THR 10 - HN LEU 50 7.95 +/- 1.32 3.662% * 4.5402% (0.75 1.0 0.99 0.12) = 0.219% kept QB ALA 81 - HN LEU 50 7.50 +/- 0.76 3.428% * 1.7560% (0.52 1.0 0.55 0.02) = 0.079% QD2 LEU 71 - HN LEU 50 7.13 +/- 2.15 10.252% * 0.0933% (0.76 1.0 0.02 0.02) = 0.013% QG2 THR 10 - HN ASP- 104 21.02 +/- 6.21 0.336% * 0.0776% (0.63 1.0 0.02 0.02) = 0.000% QD2 LEU 71 - HN ASP- 104 23.58 +/- 5.87 0.213% * 0.0790% (0.64 1.0 0.02 0.02) = 0.000% QB ALA 81 - HN ASP- 104 20.63 +/- 5.24 0.283% * 0.0544% (0.44 1.0 0.02 0.02) = 0.000% HB3 LEU 50 - HN ASP- 104 28.79 +/- 8.18 0.139% * 0.0790% (0.64 1.0 0.02 0.02) = 0.000% QD2 LEU 71 - HN ARG+ 110 33.74 +/-10.22 0.189% * 0.0046% (0.04 1.0 0.02 0.02) = 0.000% HB3 LEU 50 - HN ARG+ 110 41.35 +/-12.98 0.138% * 0.0046% (0.04 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 32.40 +/- 8.92 0.140% * 0.0045% (0.04 1.0 0.02 0.02) = 0.000% QB ALA 81 - HN ARG+ 110 31.76 +/- 8.28 0.138% * 0.0032% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.523, support = 1.62, residual support = 7.07: QG2 ILE 79 - HN LEU 50 5.22 +/- 0.73 20.497% * 36.6367% (0.46 1.92 10.51) = 56.426% kept QD2 LEU 61 - HN LEU 50 6.75 +/- 0.94 10.959% * 37.1754% (0.66 1.37 3.67) = 30.614% kept QG2 THR 10 - HN LEU 50 7.95 +/- 1.32 7.570% * 20.2554% (0.50 0.99 0.12) = 11.521% kept QG2 ILE 9 - HN LEU 50 9.34 +/- 1.85 5.184% * 1.0678% (0.23 0.11 0.02) = 0.416% kept HG LEU 71 - HN LEU 50 8.98 +/- 2.28 8.144% * 0.4798% (0.58 0.02 0.02) = 0.294% kept QD1 ILE 9 - HN LEU 50 9.49 +/- 1.93 4.454% * 0.6310% (0.17 0.09 0.02) = 0.211% kept QD2 LEU 28 - HN LEU 50 6.84 +/- 1.10 10.373% * 0.1242% (0.15 0.02 0.02) = 0.097% QG2 VAL 84 - HN LEU 50 9.87 +/- 0.96 3.190% * 0.3554% (0.43 0.02 0.02) = 0.085% QD2 LEU 61 - HN ASP- 104 21.86 +/- 6.63 1.725% * 0.4610% (0.56 0.02 0.02) = 0.060% QD2 LEU 7 - HN LEU 50 7.46 +/- 0.99 8.121% * 0.0969% (0.12 0.02 0.02) = 0.059% QG2 VAL 84 - HN ASP- 104 19.58 +/- 5.82 2.073% * 0.3009% (0.36 0.02 0.02) = 0.047% QG1 VAL 84 - HN ASP- 104 19.24 +/- 6.42 3.033% * 0.1478% (0.18 0.02 0.02) = 0.034% QG1 VAL 84 - HN LEU 50 11.54 +/- 0.98 2.034% * 0.1745% (0.21 0.02 0.02) = 0.027% QG2 THR 10 - HN ASP- 104 21.02 +/- 6.21 0.731% * 0.3461% (0.42 0.02 0.02) = 0.019% QG2 VAL 39 - HN LEU 50 14.64 +/- 1.51 1.018% * 0.2141% (0.26 0.02 0.02) = 0.016% HG LEU 71 - HN ASP- 104 28.67 +/- 7.71 0.505% * 0.4061% (0.49 0.02 0.02) = 0.015% QG2 ILE 79 - HN ASP- 104 22.01 +/- 5.95 0.567% * 0.3223% (0.39 0.02 0.02) = 0.014% QD2 LEU 28 - HN ASP- 104 21.35 +/- 5.68 1.671% * 0.1052% (0.13 0.02 0.02) = 0.013% QG2 VAL 39 - HN ASP- 104 20.98 +/- 7.02 0.676% * 0.1813% (0.22 0.02 0.02) = 0.009% QD1 ILE 9 - HN ASP- 104 22.92 +/- 6.62 0.680% * 0.1183% (0.14 0.02 0.02) = 0.006% QG2 ILE 9 - HN ASP- 104 22.71 +/- 6.39 0.469% * 0.1640% (0.20 0.02 0.02) = 0.006% QD2 LEU 7 - HN ASP- 104 24.50 +/- 7.76 0.887% * 0.0820% (0.10 0.02 0.02) = 0.005% QG2 VAL 39 - HN ARG+ 110 31.95 +/- 9.95 1.964% * 0.0106% (0.01 0.02 0.02) = 0.002% QD2 LEU 61 - HN ARG+ 110 32.77 +/- 9.64 0.482% * 0.0269% (0.03 0.02 0.02) = 0.001% QG2 THR 10 - HN ARG+ 110 32.40 +/- 8.92 0.333% * 0.0202% (0.02 0.02 0.02) = 0.001% HG LEU 71 - HN ARG+ 110 40.93 +/-12.68 0.280% * 0.0237% (0.03 0.02 0.02) = 0.000% QG2 VAL 84 - HN ARG+ 110 30.92 +/- 8.05 0.374% * 0.0176% (0.02 0.02 0.02) = 0.000% QG2 ILE 79 - HN ARG+ 110 32.91 +/- 9.37 0.341% * 0.0188% (0.02 0.02 0.02) = 0.000% QG1 VAL 84 - HN ARG+ 110 30.61 +/- 8.32 0.413% * 0.0086% (0.01 0.02 0.02) = 0.000% QD2 LEU 28 - HN ARG+ 110 32.25 +/- 9.12 0.484% * 0.0061% (0.01 0.02 0.02) = 0.000% QG2 ILE 9 - HN ARG+ 110 33.92 +/- 9.16 0.218% * 0.0096% (0.01 0.02 0.02) = 0.000% QD2 LEU 7 - HN ARG+ 110 34.83 +/-11.50 0.344% * 0.0048% (0.01 0.02 0.02) = 0.000% QD1 ILE 9 - HN ARG+ 110 34.03 +/- 9.30 0.208% * 0.0069% (0.01 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.67 A, kept. Peak 1505 (5.23, 8.38, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.754, support = 6.89, residual support = 168.5: O HA LEU 50 - HN LEU 50 2.92 +/- 0.02 91.972% * 97.4346% (0.75 10.0 6.90 168.71) = 99.864% kept HA ALA 81 - HN LEU 50 7.79 +/- 0.71 5.188% * 2.3375% (0.55 1.0 0.65 0.02) = 0.135% kept HA TYR 22 - HN LEU 50 13.00 +/- 1.77 1.322% * 0.0404% (0.31 1.0 0.02 0.64) = 0.001% HA LEU 50 - HN ASP- 104 28.40 +/- 8.37 0.312% * 0.0825% (0.64 1.0 0.02 0.02) = 0.000% HA ALA 81 - HN ASP- 104 24.71 +/- 6.60 0.309% * 0.0604% (0.47 1.0 0.02 0.02) = 0.000% HA TYR 22 - HN ASP- 104 28.50 +/- 8.07 0.225% * 0.0342% (0.26 1.0 0.02 0.02) = 0.000% HA LEU 50 - HN ARG+ 110 41.18 +/-12.90 0.289% * 0.0048% (0.04 1.0 0.02 0.02) = 0.000% HA TYR 22 - HN ARG+ 110 40.74 +/-12.96 0.249% * 0.0020% (0.02 1.0 0.02 0.02) = 0.000% HA ALA 81 - HN ARG+ 110 38.26 +/-10.04 0.134% * 0.0035% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.24 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 = 0.613, support = 7.27, residual support = 157.0: O HB2 LEU 50 - HN LEU 50 2.91 +/- 0.27 40.226% * 83.7048% (0.64 10.0 7.60 168.71) = 92.074% kept HB2 LYS+ 58 - HN LEU 50 4.86 +/- 1.24 17.230% * 10.3762% (0.43 1.0 3.66 33.90) = 4.889% kept QB GLU- 60 - HN LEU 50 4.01 +/- 1.06 22.411% * 4.9029% (0.23 1.0 3.17 1.57) = 3.005% kept HG3 PRO 17 - HN ASP- 104 28.62 +/-10.55 8.121% * 0.0761% (0.58 1.0 0.02 0.02) = 0.017% QB LYS+ 32 - HN LEU 50 9.94 +/- 1.96 1.360% * 0.0925% (0.70 1.0 0.02 0.02) = 0.003% HB VAL 82 - HN LEU 50 10.52 +/- 1.15 1.031% * 0.0925% (0.70 1.0 0.02 0.02) = 0.003% QB LYS+ 32 - HN ASP- 104 22.01 +/- 6.47 0.872% * 0.0783% (0.59 1.0 0.02 0.02) = 0.002% HG2 LYS+ 32 - HN LEU 50 11.33 +/- 1.68 0.927% * 0.0728% (0.55 1.0 0.02 0.02) = 0.002% HG3 PRO 17 - HN LEU 50 13.52 +/- 2.60 0.616% * 0.0899% (0.68 1.0 0.02 0.02) = 0.002% HG LEU 35 - HN LEU 50 11.76 +/- 2.41 0.855% * 0.0309% (0.23 1.0 0.02 0.02) = 0.001% HB2 LEU 35 - HN LEU 50 12.40 +/- 2.10 0.682% * 0.0309% (0.23 1.0 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN ASP- 104 25.18 +/- 7.16 0.327% * 0.0616% (0.47 1.0 0.02 0.02) = 0.001% HB2 LYS+ 69 - HN LEU 50 12.77 +/- 1.59 0.568% * 0.0279% (0.21 1.0 0.02 0.02) = 0.000% HB2 LEU 35 - HN ASP- 104 25.24 +/- 7.22 0.603% * 0.0262% (0.20 1.0 0.02 0.02) = 0.000% HG LEU 35 - HN ASP- 104 25.45 +/- 7.53 0.523% * 0.0262% (0.20 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN ASP- 104 24.20 +/- 7.31 0.173% * 0.0783% (0.59 1.0 0.02 0.02) = 0.000% HB3 MET 46 - HN LEU 50 11.90 +/- 0.78 0.641% * 0.0176% (0.13 1.0 0.02 0.02) = 0.000% HB2 LEU 50 - HN ASP- 104 28.59 +/- 8.03 0.089% * 0.0709% (0.54 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 104 23.73 +/- 7.04 0.234% * 0.0262% (0.20 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 104 30.37 +/- 8.80 0.089% * 0.0480% (0.36 1.0 0.02 0.02) = 0.000% QB LYS+ 32 - HN ARG+ 110 34.12 +/-10.08 0.553% * 0.0046% (0.03 1.0 0.02 0.02) = 0.000% HB3 MET 46 - HN ASP- 104 23.91 +/- 5.84 0.143% * 0.0149% (0.11 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 104 31.98 +/- 9.04 0.090% * 0.0236% (0.18 1.0 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ARG+ 110 38.42 +/-11.62 0.310% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% HB2 LEU 35 - HN ARG+ 110 38.76 +/-11.46 0.416% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% HG LEU 35 - HN ARG+ 110 39.02 +/-11.92 0.296% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% HB2 LEU 50 - HN ARG+ 110 41.30 +/-12.80 0.088% * 0.0041% (0.03 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ARG+ 110 42.56 +/-13.88 0.126% * 0.0028% (0.02 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HN ARG+ 110 41.65 +/-12.88 0.065% * 0.0044% (0.03 1.0 0.02 0.02) = 0.000% HB VAL 82 - HN ARG+ 110 38.10 +/- 9.63 0.047% * 0.0046% (0.03 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN ARG+ 110 35.61 +/-10.36 0.136% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ARG+ 110 43.05 +/-14.88 0.082% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% HB3 MET 46 - HN ARG+ 110 37.46 +/- 9.41 0.071% * 0.0009% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.51 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 = 7.28, residual support = 15.1: QD2 LEU 57 - HN LEU 50 2.37 +/- 0.49 99.471% * 99.7545% (0.46 7.28 15.09) = 99.999% kept QD2 LEU 57 - HN ASP- 104 23.10 +/- 7.09 0.268% * 0.2320% (0.39 0.02 0.02) = 0.001% QD2 LEU 57 - HN ARG+ 110 33.88 +/-10.59 0.261% * 0.0135% (0.02 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.519, support = 7.19, residual support = 53.7: HB3 GLN 49 - HN LEU 50 4.15 +/- 0.52 23.380% * 54.2880% (0.68 7.49 69.03) = 60.376% kept HB3 LYS+ 58 - HN LEU 50 4.01 +/- 0.93 28.214% * 21.2120% (0.25 7.97 33.90) = 28.469% kept HB2 LEU 57 - HN LEU 50 5.72 +/- 0.73 10.986% * 13.8731% (0.37 3.53 15.09) = 7.250% kept QD LYS+ 58 - HN LEU 50 5.81 +/- 0.66 8.867% * 9.1208% (0.23 3.66 33.90) = 3.847% kept QD LYS+ 66 - HN LEU 50 10.03 +/- 1.87 2.466% * 0.1491% (0.70 0.02 0.02) = 0.017% HG2 ARG+ 47 - HN LEU 50 7.90 +/- 1.71 5.380% * 0.0551% (0.26 0.02 0.02) = 0.014% HB VAL 73 - HN LEU 50 7.76 +/- 0.88 3.281% * 0.0606% (0.29 0.02 10.39) = 0.009% HB3 LEU 37 - HN ASP- 104 24.87 +/- 7.06 0.371% * 0.1364% (0.64 0.02 0.02) = 0.002% HB3 LEU 37 - HN LEU 50 19.53 +/- 1.70 0.234% * 0.1612% (0.76 0.02 0.02) = 0.002% HB3 GLN 49 - HN ASP- 104 26.77 +/- 7.91 0.250% * 0.1226% (0.58 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN LEU 50 15.62 +/- 1.59 0.483% * 0.0551% (0.26 0.02 0.02) = 0.001% QD LYS+ 66 - HN ASP- 104 26.26 +/- 6.69 0.198% * 0.1262% (0.59 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN ARG+ 110 37.77 +/-12.28 8.132% * 0.0027% (0.01 0.02 0.02) = 0.001% HG3 LYS+ 34 - HN LEU 50 14.58 +/- 2.40 0.737% * 0.0283% (0.13 0.02 0.02) = 0.001% HD3 LYS+ 34 - HN LEU 50 15.35 +/- 2.08 0.570% * 0.0360% (0.17 0.02 0.02) = 0.001% HG2 LYS+ 34 - HN LEU 50 14.60 +/- 2.14 0.648% * 0.0283% (0.13 0.02 0.02) = 0.001% HB2 LEU 57 - HN ASP- 104 29.10 +/- 9.40 0.232% * 0.0666% (0.31 0.02 0.02) = 0.001% QB ARG+ 115 - HN LEU 50 49.51 +/-12.90 0.191% * 0.0664% (0.31 0.02 0.02) = 0.001% HD3 LYS+ 33 - HN ASP- 104 25.34 +/- 7.51 0.264% * 0.0466% (0.22 0.02 0.02) = 0.001% HG2 ARG+ 47 - HN ASP- 104 25.08 +/- 7.30 0.257% * 0.0466% (0.22 0.02 0.02) = 0.001% HB VAL 73 - HN ASP- 104 29.38 +/- 8.45 0.214% * 0.0513% (0.24 0.02 0.02) = 0.001% QD LYS+ 58 - HN ASP- 104 28.03 +/- 8.21 0.224% * 0.0422% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ASP- 104 29.93 +/- 8.78 0.207% * 0.0450% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ASP- 104 26.47 +/- 7.17 0.192% * 0.0304% (0.14 0.02 0.02) = 0.000% HB2 LEU 57 - HN ARG+ 110 41.71 +/-13.62 1.089% * 0.0039% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ASP- 104 26.75 +/- 7.32 0.167% * 0.0239% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ASP- 104 26.50 +/- 6.93 0.163% * 0.0239% (0.11 0.02 0.02) = 0.000% QB ARG+ 115 - HN ASP- 104 31.77 +/- 3.86 0.059% * 0.0562% (0.26 0.02 0.02) = 0.000% HB3 GLN 49 - HN ARG+ 110 40.02 +/-11.67 0.228% * 0.0072% (0.03 0.02 0.02) = 0.000% HB3 LEU 37 - HN ARG+ 110 37.66 +/-10.61 0.174% * 0.0080% (0.04 0.02 0.02) = 0.000% QB ARG+ 115 - HN ARG+ 110 16.50 +/- 1.22 0.381% * 0.0033% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 42.23 +/-13.77 0.365% * 0.0026% (0.01 0.02 0.02) = 0.000% QD LYS+ 66 - HN ARG+ 110 36.87 +/-11.17 0.116% * 0.0074% (0.03 0.02 0.02) = 0.000% QD LYS+ 58 - HN ARG+ 110 38.64 +/-12.87 0.260% * 0.0025% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 34 - HN ARG+ 110 39.06 +/-11.70 0.266% * 0.0018% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 34 - HN ARG+ 110 39.12 +/-11.77 0.316% * 0.0014% (0.01 0.02 0.02) = 0.000% HB VAL 73 - HN ARG+ 110 41.55 +/-13.51 0.122% * 0.0030% (0.01 0.02 0.02) = 0.000% HG2 ARG+ 47 - HN ARG+ 110 38.92 +/-10.38 0.114% * 0.0027% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 34 - HN ARG+ 110 39.38 +/-11.92 0.202% * 0.0014% (0.01 0.02 0.02) = 0.000% Distance limit 3.96 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 = 0.543, support = 6.28, residual support = 68.9: HG2 GLN 49 - HN LEU 50 4.30 +/- 0.74 39.620% * 81.5494% (0.64 6.13 69.03) = 82.491% kept HB2 GLN 49 - HN LEU 50 4.04 +/- 0.46 44.721% * 15.1932% (0.10 7.05 69.03) = 17.347% kept HG2 MET 46 - HN LEU 50 10.82 +/- 1.16 2.638% * 1.6131% (0.70 0.11 0.02) = 0.109% kept QG GLU- 94 - HN LEU 50 16.19 +/- 5.07 3.889% * 0.3179% (0.76 0.02 0.02) = 0.032% QG GLU- 94 - HN ASP- 104 18.26 +/- 4.74 0.959% * 0.2691% (0.64 0.02 0.02) = 0.007% HG2 PRO 23 - HN LEU 50 15.66 +/- 1.76 0.924% * 0.1933% (0.46 0.02 0.02) = 0.005% HG2 MET 46 - HN ASP- 104 23.92 +/- 6.03 0.476% * 0.2490% (0.59 0.02 0.02) = 0.003% HG2 GLN 49 - HN ASP- 104 26.48 +/- 8.19 0.458% * 0.2253% (0.54 0.02 0.02) = 0.003% HG3 GLU- 36 - HN LEU 50 16.72 +/- 2.19 0.741% * 0.0709% (0.17 0.02 0.02) = 0.001% HG3 GLU- 36 - HN ASP- 104 24.47 +/- 6.82 0.711% * 0.0600% (0.14 0.02 0.02) = 0.001% HG2 PRO 23 - HN ASP- 104 29.55 +/- 8.30 0.233% * 0.1636% (0.39 0.02 0.02) = 0.001% HB2 GLN 49 - HN ASP- 104 26.65 +/- 7.99 0.386% * 0.0365% (0.09 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ARG+ 110 37.39 +/-11.07 2.599% * 0.0035% (0.01 0.02 0.02) = 0.000% HG2 PRO 23 - HN ARG+ 110 41.28 +/-13.58 0.574% * 0.0096% (0.02 0.02 0.02) = 0.000% HG2 GLN 49 - HN ARG+ 110 39.63 +/-12.29 0.390% * 0.0132% (0.03 0.02 0.02) = 0.000% QG GLU- 94 - HN ARG+ 110 29.71 +/- 7.21 0.260% * 0.0157% (0.04 0.02 0.02) = 0.000% HG2 MET 46 - HN ARG+ 110 37.34 +/- 9.64 0.191% * 0.0145% (0.03 0.02 0.02) = 0.000% HB2 GLN 49 - HN ARG+ 110 39.89 +/-11.64 0.230% * 0.0021% (0.01 0.02 0.02) = 0.000% Distance limit 4.24 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 = 0.659, support = 4.88, residual support = 15.9: HN GLY 59 - HN LEU 50 2.76 +/- 0.55 92.541% * 95.6464% (0.66 4.89 15.96) = 99.813% kept QD TYR 22 - HN LEU 50 9.05 +/- 1.70 4.858% * 3.3018% (0.15 0.74 0.64) = 0.181% kept HD22 ASN 88 - HN LEU 50 15.45 +/- 2.24 0.938% * 0.3276% (0.55 0.02 0.02) = 0.003% HD22 ASN 88 - HN ASP- 104 23.98 +/- 7.24 0.485% * 0.2773% (0.47 0.02 0.02) = 0.002% HN GLY 59 - HN ASP- 104 28.59 +/- 8.39 0.238% * 0.3313% (0.56 0.02 0.02) = 0.001% QD TYR 22 - HN ASP- 104 24.37 +/- 6.93 0.321% * 0.0756% (0.13 0.02 0.02) = 0.000% HN GLY 59 - HN ARG+ 110 41.20 +/-12.99 0.225% * 0.0193% (0.03 0.02 0.02) = 0.000% QD TYR 22 - HN ARG+ 110 35.60 +/-11.22 0.316% * 0.0044% (0.01 0.02 0.02) = 0.000% HD22 ASN 88 - HN ARG+ 110 37.87 +/- 8.78 0.077% * 0.0162% (0.03 0.02 0.02) = 0.000% Distance limit 4.54 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 = 1.54, residual support = 3.55: O HA SER 103 - HN ASP- 104 2.28 +/- 0.07 77.736% * 80.0741% (0.61 10.0 1.51 3.26) = 97.648% kept HA1 GLY 59 - HN LEU 50 4.97 +/- 0.75 9.380% * 15.3633% (0.61 1.0 2.90 15.96) = 2.261% kept HA GLN 56 - HN LEU 50 8.41 +/- 0.53 1.646% * 3.3411% (0.58 1.0 0.66 0.02) = 0.086% HA TYR 107 - HN ASP- 104 11.14 +/- 0.80 0.712% * 0.1035% (0.59 1.0 0.02 0.02) = 0.001% HA TYR 77 - HN LEU 50 9.33 +/- 0.73 1.225% * 0.0330% (0.19 1.0 0.02 33.81) = 0.001% HB THR 42 - HN ASP- 104 23.84 +/- 6.67 0.309% * 0.1111% (0.64 1.0 0.02 0.02) = 0.001% HB THR 42 - HN LEU 50 17.13 +/- 2.00 0.220% * 0.1313% (0.75 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN LEU 50 11.31 +/- 1.62 0.836% * 0.0330% (0.19 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN LEU 50 34.66 +/-10.96 0.208% * 0.1222% (0.70 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN ARG+ 110 43.31 +/-15.35 3.346% * 0.0050% (0.03 1.0 0.02 0.02) = 0.000% HA SER 103 - HN LEU 50 26.70 +/- 7.57 0.108% * 0.1253% (0.72 1.0 0.02 0.02) = 0.000% HA SER 113 - HN LEU 50 49.90 +/-13.90 0.098% * 0.1313% (0.75 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 104 31.44 +/-10.29 0.147% * 0.0857% (0.49 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN ASP- 104 31.23 +/-10.61 0.350% * 0.0280% (0.16 1.0 0.02 0.02) = 0.000% HA TYR 107 - HN ARG+ 110 8.40 +/- 0.35 1.568% * 0.0060% (0.03 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN ASP- 104 28.55 +/- 8.18 0.100% * 0.0898% (0.52 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN LEU 50 14.92 +/- 1.18 0.291% * 0.0262% (0.15 1.0 0.02 0.02) = 0.000% HA SER 113 - HN ASP- 104 29.32 +/- 3.61 0.052% * 0.1111% (0.64 1.0 0.02 0.02) = 0.000% HA SER 113 - HN ARG+ 110 11.67 +/- 1.28 0.711% * 0.0065% (0.04 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN ASP- 104 26.11 +/- 7.15 0.146% * 0.0222% (0.13 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN ASP- 104 32.07 +/- 8.59 0.073% * 0.0280% (0.16 1.0 0.02 0.02) = 0.000% HA SER 103 - HN ARG+ 110 20.54 +/- 2.39 0.157% * 0.0062% (0.04 1.0 0.02 0.02) = 0.000% HB THR 42 - HN ARG+ 110 36.79 +/- 9.70 0.093% * 0.0065% (0.04 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN ARG+ 110 41.09 +/-12.69 0.075% * 0.0052% (0.03 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN ARG+ 110 38.66 +/-11.65 0.231% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% HA TYR 77 - HN ARG+ 110 43.38 +/-15.11 0.132% * 0.0016% (0.01 1.0 0.02 0.02) = 0.000% HA ASP- 70 - HN ARG+ 110 43.37 +/-14.28 0.050% * 0.0016% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.499, support = 0.304, residual support = 0.152: QB ASP- 105 - HN ASP- 104 4.64 +/- 0.74 42.226% * 43.2639% (0.62 0.24 0.14) = 69.341% kept QB MET 102 - HN ASP- 104 5.65 +/- 0.38 25.352% * 30.5586% (0.22 0.47 0.18) = 29.405% kept HE3 LYS+ 32 - HN LEU 50 12.36 +/- 2.11 3.535% * 1.6761% (0.29 0.02 0.02) = 0.225% kept HB3 ASP- 70 - HN LEU 50 11.53 +/- 2.03 4.210% * 1.3784% (0.23 0.02 0.02) = 0.220% kept HB2 ASP- 75 - HN LEU 50 14.10 +/- 0.92 1.632% * 3.0677% (0.52 0.02 0.02) = 0.190% kept QB ASP- 105 - HN LEU 50 27.22 +/- 8.24 0.782% * 4.3100% (0.73 0.02 0.02) = 0.128% kept HB2 ASP- 75 - HN ASP- 104 33.06 +/-10.92 1.135% * 2.5968% (0.44 0.02 0.02) = 0.112% kept QB ASP- 112 - HN ARG+ 110 7.47 +/- 0.74 12.204% * 0.2203% (0.04 0.02 0.02) = 0.102% kept HE3 LYS+ 32 - HN ASP- 104 24.38 +/- 7.07 1.263% * 1.4188% (0.24 0.02 0.02) = 0.068% QB MET 102 - HN LEU 50 21.87 +/- 6.30 1.074% * 1.5234% (0.26 0.02 0.02) = 0.062% QB ASP- 112 - HN ASP- 104 23.58 +/- 2.39 0.426% * 3.7720% (0.64 0.02 0.02) = 0.061% QB ASP- 112 - HN LEU 50 42.22 +/-11.76 0.260% * 4.4561% (0.76 0.02 0.02) = 0.044% QB ASP- 105 - HN ARG+ 110 13.26 +/- 0.89 2.004% * 0.2131% (0.04 0.02 0.02) = 0.016% HB3 ASP- 70 - HN ASP- 104 30.88 +/- 7.97 0.314% * 1.1668% (0.20 0.02 0.02) = 0.014% HE3 LYS+ 32 - HN ARG+ 110 37.57 +/-11.09 2.218% * 0.0829% (0.01 0.02 0.02) = 0.007% QB MET 102 - HN ARG+ 110 20.46 +/- 2.85 0.866% * 0.0753% (0.01 0.02 0.02) = 0.002% HB2 ASP- 75 - HN ARG+ 110 44.51 +/-15.69 0.268% * 0.1517% (0.03 0.02 0.02) = 0.002% HB3 ASP- 70 - HN ARG+ 110 42.35 +/-13.53 0.230% * 0.0681% (0.01 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.06 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 1514 (2.02, 8.38, 122.86 ppm): 42 chemical-shift based assignments, quality = 0.461, support = 5.47, residual support = 54.9: HG3 GLN 49 - HN LEU 50 4.43 +/- 0.82 28.703% * 57.7150% (0.43 6.65 69.03) = 78.626% kept HG3 GLU- 60 - HN LEU 50 6.38 +/- 1.37 14.839% * 17.7692% (0.66 1.34 1.57) = 12.515% kept QG MET 102 - HN ASP- 104 5.10 +/- 1.00 23.407% * 4.1493% (0.22 0.94 0.18) = 4.610% kept HB ILE 79 - HN LEU 50 7.30 +/- 0.55 5.909% * 13.8227% (0.76 0.90 10.51) = 3.877% kept HB ILE 9 - HN LEU 50 10.87 +/- 2.17 2.342% * 1.0959% (0.34 0.16 0.02) = 0.122% kept HG3 MET 46 - HN LEU 50 11.65 +/- 1.27 1.589% * 1.1555% (0.52 0.11 0.02) = 0.087% QG MET 96 - HN ASP- 104 15.88 +/- 4.59 4.521% * 0.1984% (0.49 0.02 0.02) = 0.043% QB MET 18 - HN LEU 50 12.50 +/- 1.38 1.353% * 0.2902% (0.72 0.02 0.02) = 0.019% QB LYS+ 99 - HN ASP- 104 12.26 +/- 1.26 1.402% * 0.2591% (0.64 0.02 0.02) = 0.017% QB MET 18 - HN ASP- 104 24.58 +/- 7.26 0.739% * 0.2456% (0.61 0.02 0.02) = 0.009% HB3 LYS+ 34 - HN LEU 50 14.07 +/- 1.71 0.952% * 0.1860% (0.46 0.02 0.02) = 0.008% HB VAL 97 - HN ASP- 104 16.97 +/- 3.34 0.809% * 0.2169% (0.54 0.02 0.02) = 0.008% QB LYS+ 99 - HN LEU 50 19.44 +/- 4.44 0.539% * 0.3061% (0.76 0.02 0.02) = 0.008% HB VAL 97 - HN LEU 50 20.12 +/- 4.36 0.520% * 0.2562% (0.64 0.02 0.02) = 0.006% HB3 MET 26 - HN LEU 50 12.51 +/- 2.24 2.534% * 0.0473% (0.12 0.02 0.02) = 0.006% QG MET 96 - HN LEU 50 18.60 +/- 3.69 0.474% * 0.2344% (0.58 0.02 0.02) = 0.005% HG3 GLU- 60 - HN ASP- 104 26.59 +/- 7.75 0.491% * 0.2252% (0.56 0.02 0.02) = 0.005% HB ILE 79 - HN ASP- 104 27.47 +/- 7.76 0.405% * 0.2591% (0.64 0.02 0.02) = 0.005% HB2 GLU- 19 - HN LEU 50 15.33 +/- 1.94 1.223% * 0.0683% (0.17 0.02 0.02) = 0.004% HG3 MET 46 - HN ASP- 104 23.52 +/- 5.99 0.381% * 0.1784% (0.44 0.02 0.02) = 0.003% HB3 LYS+ 34 - HN ASP- 104 26.35 +/- 7.16 0.423% * 0.1575% (0.39 0.02 0.02) = 0.003% QG MET 102 - HN LEU 50 22.62 +/- 6.51 0.635% * 0.1046% (0.26 0.02 0.02) = 0.003% HG3 GLN 49 - HN ASP- 104 26.59 +/- 8.43 0.358% * 0.1470% (0.36 0.02 0.02) = 0.002% HB VAL 114 - HN LEU 50 52.54 +/-14.33 0.118% * 0.3007% (0.75 0.02 0.02) = 0.002% HB VAL 114 - HN ASP- 104 32.46 +/- 4.19 0.128% * 0.2545% (0.63 0.02 0.02) = 0.002% HB2 GLU- 19 - HN ASP- 104 29.90 +/- 9.47 0.482% * 0.0578% (0.14 0.02 0.02) = 0.001% HB ILE 9 - HN ASP- 104 27.08 +/- 7.57 0.235% * 0.1164% (0.29 0.02 0.02) = 0.001% HB VAL 114 - HN ARG+ 110 15.27 +/- 1.70 0.808% * 0.0149% (0.04 0.02 0.02) = 0.001% HB3 LYS+ 34 - HN ARG+ 110 39.13 +/-11.84 0.950% * 0.0092% (0.02 0.02 0.02) = 0.000% HB3 MET 26 - HN ASP- 104 28.05 +/- 7.36 0.216% * 0.0401% (0.10 0.02 0.02) = 0.000% HG3 GLN 49 - HN ARG+ 110 39.88 +/-12.22 0.393% * 0.0086% (0.02 0.02 0.02) = 0.000% HB ILE 79 - HN ARG+ 110 40.33 +/-11.98 0.159% * 0.0151% (0.04 0.02 0.02) = 0.000% QG MET 102 - HN ARG+ 110 19.53 +/- 2.74 0.464% * 0.0052% (0.01 0.02 0.02) = 0.000% HG3 GLU- 60 - HN ARG+ 110 40.06 +/-11.16 0.171% * 0.0132% (0.03 0.02 0.02) = 0.000% QB LYS+ 99 - HN ARG+ 110 27.03 +/- 2.92 0.140% * 0.0151% (0.04 0.02 0.02) = 0.000% QB MET 18 - HN ARG+ 110 36.18 +/- 9.98 0.136% * 0.0143% (0.04 0.02 0.02) = 0.000% QG MET 96 - HN ARG+ 110 29.23 +/- 6.04 0.141% * 0.0116% (0.03 0.02 0.02) = 0.000% HG3 MET 46 - HN ARG+ 110 36.97 +/- 9.30 0.151% * 0.0104% (0.03 0.02 0.02) = 0.000% HB VAL 97 - HN ARG+ 110 32.24 +/- 4.99 0.086% * 0.0127% (0.03 0.02 0.02) = 0.000% HB3 MET 26 - HN ARG+ 110 40.21 +/-12.67 0.462% * 0.0023% (0.01 0.02 0.02) = 0.000% HB ILE 9 - HN ARG+ 110 40.35 +/-10.85 0.098% * 0.0068% (0.02 0.02 0.02) = 0.000% HB2 GLU- 19 - HN ARG+ 110 42.26 +/-13.11 0.113% * 0.0034% (0.01 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.441, support = 1.8, residual support = 3.25: QB SER 103 - HN ASP- 104 3.39 +/- 0.37 74.247% * 88.3192% (0.44 1.80 3.26) = 99.674% kept HD2 PRO 17 - HN ASP- 104 28.53 +/- 9.88 9.897% * 0.8660% (0.39 0.02 0.02) = 0.130% kept HA1 GLY 64 - HN LEU 50 11.90 +/- 1.30 2.089% * 1.4631% (0.66 0.02 0.02) = 0.046% HA LEU 31 - HN LEU 50 12.38 +/- 1.34 1.917% * 1.3506% (0.61 0.02 0.02) = 0.039% HA1 GLY 64 - HN ASP- 104 26.62 +/- 6.88 1.967% * 1.2385% (0.56 0.02 0.02) = 0.037% HD2 PRO 17 - HN LEU 50 14.56 +/- 2.06 1.285% * 1.0230% (0.46 0.02 0.02) = 0.020% QB SER 113 - HN LEU 50 44.29 +/-12.46 0.662% * 1.6830% (0.76 0.02 0.02) = 0.017% HA LEU 31 - HN ASP- 104 26.32 +/- 7.10 0.797% * 1.1433% (0.52 0.02 0.02) = 0.014% QB SER 103 - HN LEU 50 24.13 +/- 6.57 0.554% * 1.1586% (0.52 0.02 0.02) = 0.010% QB SER 113 - HN ASP- 104 25.99 +/- 3.16 0.253% * 1.4246% (0.64 0.02 0.02) = 0.005% QB SER 113 - HN ARG+ 110 10.47 +/- 1.06 3.455% * 0.0832% (0.04 0.02 0.02) = 0.004% QB SER 103 - HN ARG+ 110 18.31 +/- 2.67 1.292% * 0.0573% (0.03 0.02 0.02) = 0.001% HA LEU 31 - HN ARG+ 110 39.21 +/-11.88 0.932% * 0.0668% (0.03 0.02 0.02) = 0.001% HA1 GLY 64 - HN ARG+ 110 39.27 +/-10.81 0.490% * 0.0723% (0.03 0.02 0.02) = 0.001% HD2 PRO 17 - HN ARG+ 110 41.59 +/-11.91 0.164% * 0.0506% (0.02 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 = 0.208, support = 4.99, residual support = 156.6: O HD22 ASN 12 - HD21 ASN 12 1.73 +/- 0.00 93.462% * 71.8193% (0.21 10.0 4.98 159.05) = 98.303% kept HN THR 14 - HD21 ASN 12 5.81 +/- 0.96 4.158% * 27.7842% (0.29 1.0 5.62 15.74) = 1.692% kept HN THR 41 - HD21 ASN 12 10.83 +/- 2.82 0.972% * 0.1743% (0.50 1.0 0.02 0.02) = 0.002% HN VAL 38 - HD21 ASN 12 12.30 +/- 3.06 0.717% * 0.1567% (0.45 1.0 0.02 0.02) = 0.002% QE PHE 16 - HD21 ASN 12 11.00 +/- 2.14 0.689% * 0.0656% (0.19 1.0 0.02 0.02) = 0.001% Distance limit 2.72 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 = 5.22, residual support = 159.0: O HB3 ASN 12 - HD21 ASN 12 2.78 +/- 0.51 100.000% *100.0000% (0.46 10.0 5.22 159.05) = 100.000% kept Distance limit 4.05 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 = 0.245, support = 8.38, residual support = 60.3: QG1 VAL 82 - HD21 ASN 12 3.65 +/- 1.04 48.447% * 74.6419% (0.27 8.87 65.58) = 84.517% kept QG2 THR 10 - HD21 ASN 12 4.76 +/- 0.72 26.455% * 24.9737% (0.14 5.69 31.88) = 15.441% kept QD1 ILE 48 - HD21 ASN 12 7.47 +/- 1.83 15.588% * 0.0712% (0.11 0.02 0.02) = 0.026% QD1 LEU 31 - HD21 ASN 12 11.44 +/- 1.92 3.100% * 0.1091% (0.17 0.02 0.02) = 0.008% QD1 ILE 79 - HD21 ASN 12 10.95 +/- 1.20 2.523% * 0.0494% (0.08 0.02 0.02) = 0.003% QD1 LEU 57 - HD21 ASN 12 11.03 +/- 1.26 2.355% * 0.0494% (0.08 0.02 0.02) = 0.003% QG2 VAL 73 - HD21 ASN 12 14.38 +/- 1.38 1.122% * 0.0560% (0.09 0.02 0.02) = 0.001% QG2 VAL 4 - HD21 ASN 12 19.90 +/- 1.86 0.411% * 0.0494% (0.08 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.02 A, kept. Peak 1519 (3.09, 7.95, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.42, support = 5.21, residual support = 158.9: O HB2 ASN 12 - HD21 ASN 12 3.18 +/- 0.59 77.016% * 99.3344% (0.42 10.0 5.21 159.05) = 99.894% kept HD2 ARG+ 47 - HD21 ASN 12 7.14 +/- 1.40 13.455% * 0.5519% (0.31 1.0 0.15 0.02) = 0.097% HB2 PHE 91 - HD21 ASN 12 9.33 +/- 2.81 8.034% * 0.0769% (0.33 1.0 0.02 0.02) = 0.008% HE2 LYS+ 34 - HD21 ASN 12 16.41 +/- 2.80 1.496% * 0.0367% (0.16 1.0 0.02 0.02) = 0.001% Distance limit 3.93 A violated in 0 structures by 0.02 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 = 0.468, support = 3.26, residual support = 12.3: QG GLU- 89 - HD21 ASN 12 5.15 +/- 2.75 51.633% * 68.5710% (0.50 3.49 14.01) = 87.155% kept HB2 GLU- 36 - HD21 ASN 12 10.29 +/- 4.01 25.640% * 16.7925% (0.23 1.90 0.87) = 10.599% kept HG3 GLU- 36 - HD21 ASN 12 11.62 +/- 3.39 8.374% * 9.1807% (0.31 0.77 0.87) = 1.892% kept HB ILE 48 - HD21 ASN 12 10.98 +/- 1.63 3.946% * 2.7493% (0.13 0.56 0.02) = 0.267% kept QG GLU- 98 - HD21 ASN 12 14.63 +/- 3.82 4.797% * 0.3287% (0.42 0.02 0.02) = 0.039% QG GLU- 101 - HD21 ASN 12 17.42 +/- 5.11 1.420% * 0.3529% (0.45 0.02 0.02) = 0.012% HG LEU 68 - HD21 ASN 12 17.21 +/- 2.46 0.991% * 0.3926% (0.50 0.02 0.02) = 0.010% HB2 MET 26 - HD21 ASN 12 18.74 +/- 2.45 0.786% * 0.3926% (0.50 0.02 0.02) = 0.008% HB2 LEU 68 - HD21 ASN 12 18.78 +/- 2.15 0.793% * 0.3797% (0.49 0.02 0.02) = 0.007% HG3 GLU- 19 - HD21 ASN 12 17.55 +/- 1.63 0.751% * 0.3797% (0.49 0.02 0.02) = 0.007% HG2 GLU- 3 - HD21 ASN 12 24.24 +/- 2.15 0.302% * 0.3926% (0.50 0.02 0.02) = 0.003% HG2 PRO 23 - HD21 ASN 12 20.61 +/- 2.58 0.568% * 0.0876% (0.11 0.02 0.02) = 0.001% Distance limit 5.03 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 = 0.208, support = 4.94, residual support = 158.6: HA ASN 12 - HD21 ASN 12 3.56 +/- 0.97 94.909% * 94.7404% (0.21 4.96 159.05) = 99.703% kept HA GLN 49 - HD21 ASN 12 11.40 +/- 1.14 5.091% * 5.2596% (0.45 0.13 0.02) = 0.297% kept Distance limit 5.20 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 8.39 +/- 2.34 99.058% * 38.0718% (0.38 0.02 0.02) = 99.211% kept HD1 TRP 117 - HD21 ASN 12 57.91 +/-11.63 0.494% * 48.0771% (0.49 0.02 0.02) = 0.625% kept HH2 TRP 117 - HD21 ASN 12 58.80 +/-11.31 0.448% * 13.8511% (0.14 0.02 0.02) = 0.163% kept Distance limit 4.81 A violated in 16 structures by 3.58 A, eliminated. Peak unassigned. Peak 1524 (6.91, 7.95, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.42, support = 3.65, residual support = 19.9: HD22 ASN 88 - HD21 ASN 12 4.47 +/- 2.41 72.231% * 99.2088% (0.42 3.66 19.95) = 99.905% kept HN GLY 59 - HD21 ASN 12 14.93 +/- 1.27 6.595% * 0.4967% (0.38 0.02 0.02) = 0.046% QD TYR 22 - HD21 ASN 12 13.49 +/- 1.82 16.696% * 0.1807% (0.14 0.02 0.02) = 0.042% QD TYR 77 - HD21 ASN 12 16.65 +/- 1.20 4.478% * 0.1138% (0.09 0.02 0.02) = 0.007% Distance limit 5.28 A violated in 2 structures by 0.55 A, kept. Peak 1525 (8.35, 7.95, 114.64 ppm): 10 chemical-shift based assignments, quality = 0.39, support = 5.31, residual support = 37.0: HN ASP- 83 - HD21 ASN 12 2.64 +/- 1.03 65.170% * 23.3044% (0.31 4.98 34.77) = 53.774% kept HN THR 11 - HD21 ASN 12 5.55 +/- 0.94 18.079% * 50.3376% (0.50 6.59 48.11) = 32.221% kept HN ASN 88 - HD21 ASN 12 5.14 +/- 2.31 15.358% * 25.7471% (0.46 3.62 19.95) = 14.001% kept HN GLU- 101 - HD21 ASN 12 18.89 +/- 5.32 0.314% * 0.0935% (0.31 0.02 0.02) = 0.001% HN GLU- 3 - HD21 ASN 12 25.70 +/- 2.42 0.202% * 0.1288% (0.42 0.02 0.02) = 0.001% HN ASP- 105 - HD21 ASN 12 25.63 +/- 7.29 0.119% * 0.1424% (0.46 0.02 0.02) = 0.001% HN ASP- 104 - HD21 ASN 12 23.41 +/- 6.75 0.157% * 0.0873% (0.29 0.02 0.02) = 0.000% HN GLN 56 - HD21 ASN 12 18.72 +/- 1.53 0.352% * 0.0270% (0.09 0.02 0.02) = 0.000% HN VAL 4 - HD21 ASN 12 24.50 +/- 2.14 0.226% * 0.0385% (0.13 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 12 42.84 +/- 9.07 0.022% * 0.0935% (0.31 0.02 0.02) = 0.000% Distance limit 5.06 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 = 0.463, support = 4.13, residual support = 34.5: HB3 ASP- 83 - HD21 ASN 12 3.97 +/- 0.78 79.922% * 93.7857% (0.46 4.16 34.77) = 99.191% kept HB3 ASP- 90 - HD21 ASN 12 9.54 +/- 2.10 10.318% * 5.8196% (0.29 0.42 0.02) = 0.795% kept QB ASP- 15 - HD21 ASN 12 9.99 +/- 1.12 7.423% * 0.1087% (0.11 0.02 0.02) = 0.011% HG3 MET 26 - HD21 ASN 12 18.53 +/- 2.51 1.792% * 0.0855% (0.09 0.02 0.02) = 0.002% HB3 ASP- 54 - HD21 ASN 12 23.02 +/- 1.83 0.545% * 0.2006% (0.21 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1527 (7.09, 7.95, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.304, support = 0.02, residual support = 0.02: QD TYR 107 - HD21 ASN 12 27.12 +/- 6.92 31.453% * 77.0102% (0.42 0.02 0.02) = 60.584% kept HD22 ASN 29 - HD21 ASN 12 17.54 +/- 2.58 68.547% * 22.9898% (0.13 0.02 0.02) = 39.416% kept Distance limit 5.48 A violated in 20 structures by 11.29 A, eliminated. Peak unassigned. Peak 1528 (7.80, 7.95, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 0.02, residual support = 0.122: HN SER 45 - HD21 ASN 12 7.69 +/- 1.64 58.788% * 31.9717% (0.27 0.02 0.02) = 62.180% kept HN LEU 37 - HD21 ASN 12 12.29 +/- 3.11 14.294% * 54.4991% (0.45 0.02 0.02) = 25.771% kept HN GLU- 36 - HD21 ASN 12 11.18 +/- 3.58 26.919% * 13.5292% (0.11 0.02 0.87) = 12.048% kept Distance limit 4.86 A violated in 15 structures by 2.51 A, eliminated. Peak unassigned. Peak 1529 (3.92, 7.95, 114.64 ppm): 8 chemical-shift based assignments, quality = 0.32, support = 0.989, residual support = 1.75: QA GLY 86 - HD21 ASN 12 6.02 +/- 1.67 31.417% * 67.8560% (0.40 1.04 2.24) = 72.198% kept QA GLY 87 - HD21 ASN 12 6.10 +/- 2.09 35.055% * 16.2742% (0.10 1.00 0.31) = 19.321% kept HA GLU- 36 - HD21 ASN 12 9.78 +/- 3.67 23.069% * 10.5697% (0.11 0.58 0.87) = 8.258% kept HA LYS+ 33 - HD21 ASN 12 12.65 +/- 3.65 5.330% * 0.3240% (0.10 0.02 0.02) = 0.058% HD3 PRO 23 - HD21 ASN 12 18.14 +/- 2.45 1.049% * 1.6229% (0.50 0.02 0.02) = 0.058% HB3 SER 27 - HD21 ASN 12 18.02 +/- 2.35 0.919% * 1.3111% (0.40 0.02 0.02) = 0.041% HA VAL 38 - HD21 ASN 12 13.62 +/- 2.92 2.625% * 0.4083% (0.13 0.02 0.02) = 0.036% HA2 GLY 76 - HD21 ASN 12 20.57 +/- 1.34 0.537% * 1.6337% (0.50 0.02 0.02) = 0.030% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1530 (7.95, 7.33, 114.54 ppm): 2 chemical-shift based assignments, quality = 0.23, support = 4.98, residual support = 159.0: O T HD21 ASN 12 - HD22 ASN 12 1.73 +/- 0.00 99.994% * 99.8205% (0.23 10.0 10.00 4.98 159.05) = 100.000% kept HN TRP 117 - HD22 ASN 12 55.73 +/-11.53 0.006% * 0.1795% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.81 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 = 0.423, support = 4.08, residual support = 33.9: T HN ASP- 83 - HD22 ASN 12 2.85 +/- 1.04 47.025% * 74.2875% (0.43 10.00 4.14 34.77) = 86.941% kept HN ASN 88 - HD22 ASN 12 4.35 +/- 2.78 33.966% * 10.3964% (0.39 1.00 3.09 19.95) = 8.788% kept HN THR 11 - HD22 ASN 12 6.48 +/- 1.26 13.386% * 12.0380% (0.27 1.00 5.30 48.11) = 4.010% kept T HN VAL 39 - HD22 ASN 12 11.57 +/- 3.20 3.918% * 2.5970% (0.16 10.00 0.18 0.02) = 0.253% kept T HN LEU 28 - HD22 ASN 12 17.44 +/- 2.18 0.632% * 0.3360% (0.20 10.00 0.02 0.02) = 0.005% HN GLU- 101 - HD22 ASN 12 18.55 +/- 5.39 0.315% * 0.0743% (0.43 1.00 0.02 0.02) = 0.001% HN GLU- 3 - HD22 ASN 12 26.52 +/- 2.77 0.208% * 0.0723% (0.42 1.00 0.02 0.02) = 0.000% HN GLN 56 - HD22 ASN 12 19.37 +/- 1.83 0.261% * 0.0455% (0.27 1.00 0.02 0.02) = 0.000% HN ASP- 105 - HD22 ASN 12 25.30 +/- 7.52 0.119% * 0.0672% (0.39 1.00 0.02 0.02) = 0.000% HN ASP- 104 - HD22 ASN 12 23.09 +/- 7.02 0.153% * 0.0116% (0.07 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 12 42.43 +/- 9.05 0.017% * 0.0743% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 5.02 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 = 4.19, residual support = 159.0: O HB3 ASN 12 - HD22 ASN 12 3.61 +/- 0.34 100.000% *100.0000% (0.27 10.0 4.19 159.05) = 100.000% kept Distance limit 4.36 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 = 0.181, support = 6.42, residual support = 58.2: QG1 VAL 82 - HD22 ASN 12 3.88 +/- 1.08 52.781% * 65.0017% (0.20 6.81 65.58) = 79.705% kept QG2 THR 10 - HD22 ASN 12 5.38 +/- 1.04 26.354% * 30.3289% (0.12 5.28 31.88) = 18.569% kept QD1 ILE 48 - HD22 ASN 12 8.03 +/- 1.92 16.610% * 4.4369% (0.12 0.75 0.02) = 1.712% kept QD1 LEU 31 - HD22 ASN 12 12.03 +/- 2.13 3.100% * 0.1749% (0.18 0.02 0.02) = 0.013% QG2 VAL 73 - HD22 ASN 12 15.08 +/- 1.82 1.155% * 0.0576% (0.06 0.02 0.02) = 0.002% Distance limit 4.51 A violated in 0 structures by 0.01 A, kept. Peak 1535 (8.01, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.215, support = 0.02, residual support = 0.02: T HN ALA 65 - HD22 ASN 12 18.90 +/- 2.02 12.219% * 69.7909% (0.21 10.00 0.02 0.02) = 62.049% kept HN ASP- 44 - HD22 ASN 12 9.88 +/- 1.90 75.536% * 4.8908% (0.15 1.00 0.02 0.02) = 26.880% kept HN ALA 24 - HD22 ASN 12 23.05 +/- 2.47 7.339% * 11.4810% (0.35 1.00 0.02 0.02) = 6.131% kept HN LYS+ 109 - HD22 ASN 12 34.02 +/- 8.52 4.907% * 13.8372% (0.42 1.00 0.02 0.02) = 4.940% kept Distance limit 3.18 A violated in 19 structures by 6.63 A, eliminated. Peak unassigned. Peak 1536 (2.20, 7.33, 114.54 ppm): 12 chemical-shift based assignments, quality = 0.358, support = 3.42, residual support = 13.4: QG GLU- 89 - HD22 ASN 12 5.17 +/- 2.83 46.942% * 82.6562% (0.37 3.55 14.01) = 95.291% kept HB2 GLU- 36 - HD22 ASN 12 10.83 +/- 3.84 21.597% * 5.4261% (0.09 0.98 0.87) = 2.878% kept HG3 GLU- 36 - HD22 ASN 12 12.16 +/- 3.16 7.860% * 8.6175% (0.39 0.34 0.87) = 1.663% kept QG GLU- 98 - HD22 ASN 12 14.34 +/- 3.97 10.571% * 0.2934% (0.23 0.02 0.02) = 0.076% HG2 GLN 49 - HD22 ASN 12 10.94 +/- 2.03 6.096% * 0.1551% (0.12 0.02 0.02) = 0.023% QG GLU- 101 - HD22 ASN 12 17.10 +/- 5.23 1.700% * 0.3383% (0.27 0.02 0.02) = 0.014% HG LEU 68 - HD22 ASN 12 18.03 +/- 2.83 1.226% * 0.4659% (0.37 0.02 0.02) = 0.014% HB2 MET 26 - HD22 ASN 12 19.49 +/- 2.63 1.047% * 0.4659% (0.37 0.02 0.02) = 0.012% HB2 LEU 68 - HD22 ASN 12 19.60 +/- 2.58 0.957% * 0.4050% (0.32 0.02 0.02) = 0.010% HG3 GLU- 19 - HD22 ASN 12 18.35 +/- 2.09 0.947% * 0.4050% (0.32 0.02 0.02) = 0.009% HG2 PRO 23 - HD22 ASN 12 21.38 +/- 2.82 0.695% * 0.2715% (0.21 0.02 0.02) = 0.005% HG2 GLU- 3 - HD22 ASN 12 25.05 +/- 2.57 0.361% * 0.5002% (0.39 0.02 0.02) = 0.004% Distance limit 5.36 A violated in 0 structures by 0.02 A, kept. Peak 1537 (6.92, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.429, support = 3.66, residual support = 19.9: HD22 ASN 88 - HD22 ASN 12 4.36 +/- 2.46 74.500% * 98.3376% (0.43 3.67 19.95) = 99.832% kept QD TYR 22 - HD22 ASN 12 14.24 +/- 2.19 17.334% * 0.3973% (0.32 0.02 0.02) = 0.094% HN GLY 59 - HD22 ASN 12 15.53 +/- 1.65 4.564% * 0.9554% (0.14 0.11 0.02) = 0.059% QD TYR 77 - HD22 ASN 12 17.40 +/- 1.65 3.602% * 0.3097% (0.25 0.02 0.02) = 0.015% Distance limit 4.94 A violated in 2 structures by 0.58 A, kept. Peak 1538 (2.44, 7.33, 114.54 ppm): 2 chemical-shift based assignments, quality = 0.351, support = 3.94, residual support = 34.8: HB3 ASP- 83 - HD22 ASN 12 3.35 +/- 0.92 97.952% * 99.5422% (0.35 3.94 34.77) = 99.990% kept HG3 MET 26 - HD22 ASN 12 19.24 +/- 2.78 2.048% * 0.4578% (0.32 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1539 (4.28, 7.33, 114.54 ppm): 6 chemical-shift based assignments, quality = 0.392, support = 0.02, residual support = 0.02: HA LEU 35 - HD22 ASN 12 12.73 +/- 3.57 37.722% * 21.8957% (0.41 0.02 0.02) = 43.161% kept HB THR 62 - HD22 ASN 12 13.99 +/- 3.01 32.700% * 23.0952% (0.44 0.02 0.02) = 39.465% kept HB2 SER 27 - HD22 ASN 12 19.28 +/- 2.19 11.745% * 9.5158% (0.18 0.02 0.02) = 5.840% kept HA LEU 71 - HD22 ASN 12 19.58 +/- 2.39 11.300% * 9.5158% (0.18 0.02 0.02) = 5.619% kept HA LYS+ 109 - HD22 ASN 12 35.19 +/- 8.72 4.309% * 15.8995% (0.30 0.02 0.02) = 3.580% kept HA THR 111 - HD22 ASN 12 40.88 +/- 8.67 2.224% * 20.0780% (0.38 0.02 0.02) = 2.333% kept Distance limit 5.50 A violated in 18 structures by 5.47 A, eliminated. Peak unassigned. Peak 1540 (7.19, 7.33, 114.54 ppm): 3 chemical-shift based assignments, quality = 0.284, support = 0.02, residual support = 0.02: QD PHE 91 - HD22 ASN 12 8.09 +/- 2.41 99.124% * 35.1086% (0.28 0.02 0.02) = 99.158% kept HD1 TRP 117 - HD22 ASN 12 57.45 +/-11.52 0.464% * 54.1511% (0.44 0.02 0.02) = 0.717% kept HH2 TRP 117 - HD22 ASN 12 58.36 +/-11.26 0.411% * 10.7403% (0.09 0.02 0.02) = 0.126% kept Distance limit 4.65 A violated in 15 structures by 3.46 A, eliminated. Peak unassigned. Peak 1541 (3.08, 7.33, 114.54 ppm): 5 chemical-shift based assignments, quality = 0.437, support = 4.19, residual support = 159.0: O HB2 ASN 12 - HD22 ASN 12 3.87 +/- 0.28 67.820% * 99.7266% (0.44 10.0 4.19 159.05) = 99.958% kept HD2 ARG+ 47 - HD22 ASN 12 7.44 +/- 1.48 15.731% * 0.0896% (0.39 1.0 0.02 0.02) = 0.021% HB2 PHE 91 - HD22 ASN 12 8.90 +/- 2.87 14.938% * 0.0923% (0.40 1.0 0.02 0.02) = 0.020% HE2 LYS+ 34 - HD22 ASN 12 17.14 +/- 2.71 1.157% * 0.0606% (0.27 1.0 0.02 0.02) = 0.001% HB2 TYR 107 - HD22 ASN 12 29.78 +/- 7.70 0.354% * 0.0308% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.194, support = 7.5, residual support = 45.7: O HA ARG+ 47 - HN ILE 48 2.34 +/- 0.11 57.641% * 38.6362% (0.08 10.0 9.02 55.19) = 78.973% kept HA PRO 17 - HN ILE 9 4.76 +/- 1.25 14.506% * 28.2535% (0.83 1.0 1.38 0.41) = 14.534% kept HA MET 18 - HN ILE 9 5.00 +/- 1.00 7.967% * 12.1029% (0.17 1.0 2.83 36.38) = 3.419% kept HA LEU 61 - HN ILE 48 4.90 +/- 1.41 14.817% * 5.2205% (0.07 1.0 3.01 29.74) = 2.743% kept HA ARG+ 47 - HN ILE 9 11.41 +/- 1.26 0.597% * 14.3820% (0.99 1.0 0.59 0.02) = 0.305% kept HA ASP- 15 - HN ILE 9 9.95 +/- 1.82 1.187% * 0.3357% (0.68 1.0 0.02 0.02) = 0.014% HA LEU 61 - HN ILE 9 14.77 +/- 1.64 0.261% * 0.4383% (0.89 1.0 0.02 0.02) = 0.004% HA SER 67 - HN ILE 9 16.27 +/- 1.74 0.212% * 0.4383% (0.89 1.0 0.02 0.02) = 0.003% HA THR 42 - HN ILE 9 13.57 +/- 2.11 0.841% * 0.0856% (0.17 1.0 0.02 0.02) = 0.003% HA SER 67 - HN ILE 48 12.24 +/- 1.81 0.533% * 0.0347% (0.07 1.0 0.02 0.02) = 0.001% HA PRO 17 - HN ILE 48 13.19 +/- 1.57 0.385% * 0.0323% (0.07 1.0 0.02 0.02) = 0.000% HA ASP- 15 - HN ILE 48 14.28 +/- 2.06 0.323% * 0.0266% (0.05 1.0 0.02 0.02) = 0.000% HA THR 42 - HN ILE 48 11.89 +/- 1.07 0.483% * 0.0068% (0.01 1.0 0.02 0.02) = 0.000% HA MET 18 - HN ILE 48 15.21 +/- 1.41 0.247% * 0.0068% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 5.19 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 = 0.58, support = 6.8, residual support = 62.6: QD TYR 22 - HN LEU 7 3.64 +/- 0.82 80.038% * 80.8812% (0.59 7.02 63.88) = 95.367% kept QD TYR 77 - HN LEU 7 7.45 +/- 1.18 16.889% * 18.5829% (0.43 2.18 36.09) = 4.623% kept HD22 ASN 88 - HN LEU 7 19.23 +/- 1.95 0.901% * 0.3798% (0.97 0.02 0.02) = 0.005% HN GLY 59 - HN LEU 7 13.59 +/- 0.91 2.172% * 0.1561% (0.40 0.02 0.02) = 0.005% Distance limit 5.21 A violated in 0 structures by 0.03 A, kept. Peak 1544 (8.52, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 8.24, residual support = 63.9: HN TYR 22 - HN LEU 7 3.44 +/- 0.33 94.326% * 99.5832% (0.55 8.24 63.88) = 99.992% kept HN LEU 68 - HN LEU 7 11.07 +/- 0.82 3.215% * 0.1188% (0.27 0.02 0.02) = 0.004% HN ASN 12 - HN LEU 7 15.14 +/- 1.06 1.295% * 0.1915% (0.43 0.02 0.02) = 0.003% HN GLU- 60 - HN LEU 7 15.25 +/- 0.98 1.164% * 0.1065% (0.24 0.02 0.02) = 0.001% Distance limit 5.20 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 = 0.923, support = 7.13, residual support = 46.6: HN ASP- 6 - HN LEU 7 4.24 +/- 0.11 60.118% * 56.8012% (0.93 7.77 52.89) = 71.482% kept HN GLY 76 - HN LEU 7 5.18 +/- 0.39 34.116% * 39.2680% (0.89 5.62 31.53) = 28.044% kept HN HIS 80 - HN LEU 7 9.40 +/- 0.58 5.766% * 3.9309% (0.96 0.52 0.02) = 0.474% kept Distance limit 4.73 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 = 6.37, residual support = 50.9: T HN TYR 5 - HN ASP- 6 4.44 +/- 0.12 94.258% * 99.8432% (0.44 10.00 6.37 50.93) = 99.990% kept HN MET 18 - HN ASP- 6 11.64 +/- 0.96 5.742% * 0.1568% (0.68 1.00 0.02 0.02) = 0.010% Distance limit 4.99 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 = 0.409, support = 6.45, residual support = 65.4: T HN VAL 4 - HN TYR 5 4.53 +/- 0.07 67.744% * 72.4991% (0.38 10.00 6.78 72.55) = 89.136% kept HN GLU- 3 - HN TYR 5 6.43 +/- 0.18 23.969% * 24.8386% (0.69 1.00 3.74 6.86) = 10.805% kept T HN THR 11 - HN TYR 5 16.66 +/- 1.01 1.417% * 1.9146% (0.99 10.00 0.02 0.02) = 0.049% HN LEU 50 - HN TYR 5 12.85 +/- 1.14 3.255% * 0.0382% (0.20 1.00 0.02 0.02) = 0.002% HN ASP- 104 - HN TYR 5 30.41 +/- 9.04 0.827% * 0.1403% (0.73 1.00 0.02 0.02) = 0.002% HN ASP- 105 - HN TYR 5 32.25 +/- 9.74 0.576% * 0.1547% (0.80 1.00 0.02 0.02) = 0.002% HN ASN 88 - HN TYR 5 24.02 +/- 1.62 0.474% * 0.1547% (0.80 1.00 0.02 0.02) = 0.001% HN ASP- 83 - HN TYR 5 20.43 +/- 1.17 0.762% * 0.0866% (0.45 1.00 0.02 0.02) = 0.001% HN GLU- 101 - HN TYR 5 27.02 +/- 7.19 0.762% * 0.0866% (0.45 1.00 0.02 0.02) = 0.001% HN ASP- 112 - HN TYR 5 48.08 +/-14.42 0.215% * 0.0866% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.69 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 = 5.53, residual support = 5.53: HN GLY 25 - HN TYR 5 5.75 +/- 0.23 89.612% * 95.5018% (0.31 5.53 5.53) = 99.928% kept HN ALA 116 - HN TYR 5 58.82 +/-16.72 1.529% * 1.1084% (0.99 0.02 0.02) = 0.020% HN TYR 100 - HN TYR 5 26.19 +/- 6.70 2.107% * 0.7682% (0.69 0.02 0.02) = 0.019% HN TYR 107 - HN TYR 5 35.92 +/-11.39 1.269% * 0.8955% (0.80 0.02 0.02) = 0.013% HN SER 113 - HN TYR 5 50.77 +/-14.82 0.578% * 1.0323% (0.92 0.02 0.02) = 0.007% HN LYS+ 99 - HN TYR 5 25.05 +/- 6.05 1.905% * 0.2490% (0.22 0.02 0.02) = 0.006% HN MET 96 - HN TYR 5 24.07 +/- 5.47 1.916% * 0.1959% (0.18 0.02 0.02) = 0.004% HN GLY 108 - HN TYR 5 38.08 +/-12.16 1.085% * 0.2490% (0.22 0.02 0.02) = 0.003% Distance limit 5.42 A violated in 0 structures by 0.33 A, kept. Peak 1549 (7.99, 8.86, 123.64 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 8.31, residual support = 63.5: T HN ALA 24 - HN TYR 5 3.81 +/- 0.21 96.919% * 99.7154% (0.69 10.00 8.31 63.48) = 99.996% kept HN ALA 65 - HN TYR 5 14.44 +/- 1.20 1.914% * 0.1373% (0.95 1.00 0.02 0.02) = 0.003% HD21 ASN 12 - HN TYR 5 20.19 +/- 2.00 0.868% * 0.0822% (0.57 1.00 0.02 0.02) = 0.001% HN LYS+ 109 - HN TYR 5 40.08 +/-12.90 0.299% * 0.0651% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.42 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 = 6.85, residual support = 39.4: T HN ALA 24 - HN VAL 4 4.23 +/- 0.16 97.293% * 98.7752% (0.77 10.00 6.85 39.44) = 99.995% kept T HN LYS+ 109 - HN VAL 4 42.09 +/-13.73 0.351% * 1.1286% (0.88 10.00 0.02 0.02) = 0.004% HN ALA 65 - HN VAL 4 16.95 +/- 1.20 1.625% * 0.0645% (0.50 1.00 0.02 0.02) = 0.001% HN ASP- 44 - HN VAL 4 22.27 +/- 1.73 0.732% * 0.0317% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.55 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 = 0.596, support = 3.63, residual support = 22.9: T HN THR 2 - HN GLU- 3 4.35 +/- 0.07 58.969% * 93.4344% (0.61 10.00 3.58 23.34) = 96.825% kept HN GLY 25 - HN GLU- 3 5.75 +/- 1.45 34.380% * 5.2346% (0.13 1.00 5.08 8.19) = 3.163% kept T HN THR 106 - HN GLU- 3 35.93 +/-11.46 0.327% * 1.0418% (0.68 10.00 0.02 0.02) = 0.006% HN LEU 71 - HN GLU- 3 12.41 +/- 1.12 2.440% * 0.0962% (0.63 1.00 0.02 0.02) = 0.004% HN GLU- 8 - HN GLU- 3 15.87 +/- 0.22 1.185% * 0.0507% (0.33 1.00 0.02 0.02) = 0.001% HN ASP- 30 - HN GLU- 3 14.20 +/- 1.38 1.812% * 0.0161% (0.11 1.00 0.02 0.02) = 0.001% HN LYS+ 119 - HN GLU- 3 68.23 +/-18.99 0.327% * 0.0834% (0.55 1.00 0.02 0.02) = 0.000% HN ASP- 54 - HN GLU- 3 20.83 +/- 1.99 0.559% * 0.0428% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.03 A, kept. Peak 1552 (4.55, 8.34, 125.55 ppm): 7 chemical-shift based assignments, quality = 0.17, support = 2.67, residual support = 2.77: HA PRO 23 - HN GLU- 3 4.65 +/- 0.54 92.783% * 90.0268% (0.17 2.67 2.77) = 99.866% kept HA LYS+ 20 - HN GLU- 3 14.14 +/- 0.61 3.558% * 1.3151% (0.33 0.02 0.02) = 0.056% HB THR 10 - HN GLU- 3 21.19 +/- 1.12 1.098% * 2.6779% (0.68 0.02 0.02) = 0.035% HA TYR 100 - HN GLU- 3 30.04 +/- 7.25 0.618% * 2.5558% (0.65 0.02 0.02) = 0.019% HA SER 45 - HN GLU- 3 24.83 +/- 1.35 0.644% * 1.4215% (0.36 0.02 0.02) = 0.011% HA PHE 91 - HN GLU- 3 29.52 +/- 3.63 0.443% * 1.5297% (0.39 0.02 0.02) = 0.008% HA THR 41 - HN GLU- 3 23.50 +/- 2.66 0.855% * 0.4732% (0.12 0.02 0.02) = 0.005% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1553 (6.91, 8.34, 123.76 ppm): 4 chemical-shift based assignments, quality = 0.791, support = 2.37, residual support = 7.93: HD22 ASN 88 - HN ASP- 83 5.02 +/- 1.92 76.268% * 98.8376% (0.79 2.37 7.94) = 99.869% kept HN GLY 59 - HN ASP- 83 14.89 +/- 0.97 8.841% * 0.6384% (0.61 0.02 0.02) = 0.075% QD TYR 22 - HN ASP- 83 13.69 +/- 1.22 10.377% * 0.3170% (0.30 0.02 0.02) = 0.044% QD TYR 77 - HN ASP- 83 16.89 +/- 0.61 4.514% * 0.2069% (0.20 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 2 structures by 0.49 A, kept. Peak 1554 (8.69, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.94, support = 7.69, residual support = 27.5: HN ALA 81 - HN THR 11 3.21 +/- 0.85 99.386% * 99.7282% (0.94 7.69 27.55) = 99.998% kept HN SER 67 - HN THR 11 19.85 +/- 1.95 0.614% * 0.2718% (0.99 0.02 0.02) = 0.002% Distance limit 5.27 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 = 0.758, support = 2.79, residual support = 6.43: HN MET 18 - HN THR 11 7.22 +/- 1.52 90.209% * 95.6550% (0.76 1.00 2.80 6.46) = 99.509% kept T HN TYR 5 - HN THR 11 16.66 +/- 1.01 9.791% * 4.3450% (0.48 10.00 0.02 0.02) = 0.491% kept Distance limit 5.50 A violated in 10 structures by 1.76 A, kept. Peak 1556 (7.96, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.646, support = 7.47, residual support = 159.0: T HD21 ASN 12 - HN ASN 12 3.70 +/- 1.31 99.935% * 99.8898% (0.65 10.00 7.47 159.05) = 100.000% kept HN TRP 117 - HN ASN 12 57.46 +/-11.88 0.065% * 0.1102% (0.71 1.00 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.03 A, kept. Peak 1557 (8.33, 7.96, 114.55 ppm): 10 chemical-shift based assignments, quality = 0.538, support = 5.03, residual support = 34.8: HN ASP- 83 - HD21 ASN 12 2.64 +/- 1.03 58.556% * 45.5068% (0.59 4.98 34.77) = 77.160% kept HN THR 11 - HD21 ASN 12 5.55 +/- 0.94 15.677% * 27.2085% (0.27 6.59 48.11) = 12.352% kept HN ASN 88 - HD21 ASN 12 5.14 +/- 2.31 13.849% * 25.4710% (0.46 3.62 19.95) = 10.214% kept HN VAL 39 - HD21 ASN 12 11.02 +/- 3.20 10.365% * 0.8951% (0.31 0.18 0.02) = 0.269% kept HN LEU 28 - HD21 ASN 12 16.83 +/- 2.04 0.698% * 0.1118% (0.36 0.02 0.02) = 0.002% HN GLU- 101 - HD21 ASN 12 18.89 +/- 5.32 0.277% * 0.1827% (0.59 0.02 0.02) = 0.001% HN GLN 56 - HD21 ASN 12 18.72 +/- 1.53 0.295% * 0.1408% (0.46 0.02 0.02) = 0.001% HN GLU- 3 - HD21 ASN 12 25.70 +/- 2.42 0.161% * 0.1599% (0.52 0.02 0.02) = 0.001% HN ASP- 105 - HD21 ASN 12 25.63 +/- 7.29 0.103% * 0.1408% (0.46 0.02 0.02) = 0.000% HN ASP- 112 - HD21 ASN 12 42.84 +/- 9.07 0.019% * 0.1827% (0.59 0.02 0.02) = 0.000% Distance limit 5.21 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 = 0.416, support = 4.07, residual support = 33.9: T HN ASP- 83 - HD22 ASN 12 2.85 +/- 1.04 46.965% * 79.0949% (0.43 10.00 4.14 34.77) = 91.514% kept HN ASN 88 - HD22 ASN 12 4.35 +/- 2.78 33.923% * 7.1289% (0.25 1.00 3.09 19.95) = 5.958% kept HN THR 11 - HD22 ASN 12 6.48 +/- 1.26 13.369% * 5.5826% (0.12 1.00 5.30 48.11) = 1.839% kept T HN VAL 39 - HD22 ASN 12 11.57 +/- 3.20 3.913% * 7.0003% (0.42 10.00 0.18 0.02) = 0.675% kept T HN LEU 28 - HD22 ASN 12 17.44 +/- 2.18 0.631% * 0.8214% (0.45 10.00 0.02 0.02) = 0.013% HN GLU- 101 - HD22 ASN 12 18.55 +/- 5.39 0.315% * 0.0791% (0.43 1.00 0.02 0.02) = 0.001% HN GLN 56 - HD22 ASN 12 19.37 +/- 1.83 0.260% * 0.0914% (0.50 1.00 0.02 0.02) = 0.001% HN GLU- 3 - HD22 ASN 12 26.52 +/- 2.77 0.207% * 0.0574% (0.31 1.00 0.02 0.02) = 0.000% HN ASP- 105 - HD22 ASN 12 25.30 +/- 7.52 0.119% * 0.0461% (0.25 1.00 0.02 0.02) = 0.000% HN MET 102 - HD22 ASN 12 19.30 +/- 5.88 0.281% * 0.0187% (0.10 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HD22 ASN 12 42.43 +/- 9.05 0.017% * 0.0791% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 5.00 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 = 0.285, support = 5.16, residual support = 127.9: HN ASN 12 - HD22 ASN 12 4.61 +/- 1.43 57.118% * 70.8124% (0.29 5.83 159.05) = 78.549% kept HN GLU- 89 - HD22 ASN 12 6.88 +/- 2.94 38.685% * 28.5159% (0.25 2.73 14.01) = 21.423% kept HN GLU- 60 - HD22 ASN 12 14.17 +/- 1.72 3.082% * 0.3437% (0.42 0.02 0.02) = 0.021% HN LEU 68 - HD22 ASN 12 20.13 +/- 2.24 1.115% * 0.3280% (0.40 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1560 (8.48, 7.96, 114.55 ppm): 6 chemical-shift based assignments, quality = 0.215, support = 6.91, residual support = 142.7: T HN ASN 12 - HD21 ASN 12 3.70 +/- 1.31 63.810% * 75.9984% (0.18 10.00 7.47 159.05) = 88.723% kept HN GLU- 89 - HD21 ASN 12 7.27 +/- 2.78 26.047% * 23.6350% (0.46 1.00 2.51 14.01) = 11.263% kept HN ASP- 15 - HD21 ASN 12 9.70 +/- 1.06 6.388% * 0.0487% (0.12 1.00 0.02 0.02) = 0.006% HN GLU- 60 - HD21 ASN 12 13.68 +/- 1.33 2.377% * 0.1295% (0.31 1.00 0.02 0.02) = 0.006% HN LEU 68 - HD21 ASN 12 19.37 +/- 1.92 0.751% * 0.1199% (0.29 1.00 0.02 0.02) = 0.002% HN LYS+ 69 - HD21 ASN 12 21.17 +/- 1.90 0.627% * 0.0685% (0.17 1.00 0.02 0.02) = 0.001% 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 = 0.536, support = 3.65, residual support = 19.9: HD22 ASN 88 - HD21 ASN 12 4.47 +/- 2.41 72.231% * 99.2427% (0.54 3.66 19.95) = 99.905% kept QD TYR 22 - HD21 ASN 12 13.49 +/- 1.82 16.696% * 0.2065% (0.20 0.02 0.02) = 0.048% HN GLY 59 - HD21 ASN 12 14.93 +/- 1.27 6.595% * 0.4159% (0.41 0.02 0.02) = 0.038% QD TYR 77 - HD21 ASN 12 16.65 +/- 1.20 4.478% * 0.1348% (0.13 0.02 0.02) = 0.008% Distance limit 5.46 A violated in 2 structures by 0.51 A, kept. Peak 1562 (6.91, 7.34, 114.66 ppm): 4 chemical-shift based assignments, quality = 0.464, support = 3.66, residual support = 19.9: HD22 ASN 88 - HD22 ASN 12 4.36 +/- 2.46 74.500% * 97.3653% (0.46 3.67 19.95) = 99.801% kept HN GLY 59 - HD22 ASN 12 15.53 +/- 1.65 4.564% * 2.3009% (0.36 0.11 0.02) = 0.144% kept QD TYR 22 - HD22 ASN 12 14.24 +/- 2.19 17.334% * 0.2020% (0.18 0.02 0.02) = 0.048% QD TYR 77 - HD22 ASN 12 17.40 +/- 1.65 3.602% * 0.1318% (0.12 0.02 0.02) = 0.007% Distance limit 5.01 A violated in 2 structures by 0.46 A, kept. Peak 1563 (4.80, 7.96, 114.55 ppm): 2 chemical-shift based assignments, quality = 0.122, support = 4.92, residual support = 158.0: HA ASN 12 - HD21 ASN 12 3.56 +/- 0.97 94.909% * 88.6057% (0.12 4.96 159.05) = 99.315% kept HA GLN 49 - HD21 ASN 12 11.40 +/- 1.14 5.091% * 11.3943% (0.60 0.13 0.02) = 0.685% kept Distance limit 5.40 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 = 0.579, support = 2.71, residual support = 49.0: HA THR 11 - HN THR 10 5.24 +/- 0.47 67.850% * 48.2896% (0.48 3.07 55.68) = 66.339% kept HA MET 46 - HN THR 10 8.14 +/- 2.28 32.150% * 51.7104% (0.78 2.00 35.86) = 33.661% kept Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1565 (8.57, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.374, support = 5.91, residual support = 45.6: T HN GLU- 19 - HN MET 18 4.34 +/- 0.12 96.763% * 99.7704% (0.37 10.00 5.91 45.65) = 99.992% kept HN GLU- 94 - HN MET 18 19.44 +/- 4.45 3.237% * 0.2296% (0.86 1.00 0.02 0.02) = 0.008% Distance limit 5.17 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 = 0.355, support = 0.02, residual support = 0.02: HN ASP- 44 - HN PHE 16 16.14 +/- 1.33 20.021% * 35.0280% (0.49 0.02 0.02) = 44.613% kept HN LYS+ 92 - HN PHE 16 17.18 +/- 3.73 17.756% * 27.0084% (0.38 0.02 0.02) = 30.508% kept HN LEU 35 - HN PHE 16 15.04 +/- 2.79 25.861% * 6.9939% (0.10 0.02 0.02) = 11.506% kept HN PHE 91 - HN PHE 16 14.95 +/- 3.27 25.914% * 5.4529% (0.08 0.02 0.02) = 8.989% kept HN ALA 24 - HN PHE 16 22.50 +/- 1.28 6.915% * 4.7829% (0.07 0.02 0.02) = 2.104% kept HN LYS+ 109 - HN PHE 16 37.87 +/-10.21 2.486% * 9.8261% (0.14 0.02 0.02) = 1.554% kept HN VAL 114 - HN PHE 16 51.25 +/-11.88 1.046% * 10.9078% (0.15 0.02 0.02) = 0.726% kept Distance limit 5.07 A violated in 20 structures by 6.43 A, eliminated. Peak unassigned. Peak 1567 (7.37, 7.63, 118.84 ppm): 3 chemical-shift based assignments, quality = 0.221, support = 4.73, residual support = 140.1: QE PHE 16 - HN PHE 16 4.13 +/- 0.13 93.783% * 98.9047% (0.22 4.73 140.13) = 99.973% kept HD22 ASN 12 - HN PHE 16 10.93 +/- 1.22 5.729% * 0.3831% (0.20 0.02 0.02) = 0.024% HN LYS+ 66 - HN PHE 16 24.18 +/- 1.78 0.489% * 0.7122% (0.38 0.02 0.02) = 0.004% Distance limit 5.27 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 = 4.83, residual support = 17.7: HA THR 11 - HN THR 14 3.77 +/- 0.79 89.364% * 99.3704% (0.51 4.84 17.74) = 99.925% kept HA MET 46 - HN THR 14 8.36 +/- 0.89 10.636% * 0.6296% (0.78 0.02 0.02) = 0.075% 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 = 6.32, residual support = 90.2: HD22 ASN 29 - HN ASN 29 2.88 +/- 0.74 99.278% * 99.5001% (0.52 6.32 90.21) = 99.996% kept QD TYR 100 - HN ASN 29 20.41 +/- 5.22 0.722% * 0.4999% (0.83 0.02 0.02) = 0.004% Distance limit 5.43 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 = 10.8, residual support = 89.6: T HN LYS+ 20 - HN GLU- 19 4.33 +/- 0.13 97.515% * 99.9135% (0.97 10.00 10.82 89.61) = 99.998% kept HN LYS+ 32 - HN GLU- 19 15.47 +/- 1.88 2.485% * 0.0865% (0.84 1.00 0.02 0.02) = 0.002% Distance limit 4.28 A violated in 0 structures by 0.08 A, kept. Peak 1574 (8.85, 8.59, 124.22 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 5.91, residual support = 45.6: T HN MET 18 - HN GLU- 19 4.34 +/- 0.12 94.837% * 99.7772% (0.61 10.00 5.91 45.65) = 99.993% kept HN TYR 5 - HN GLU- 19 12.63 +/- 0.77 4.127% * 0.1427% (0.87 1.00 0.02 0.02) = 0.006% HN THR 62 - HN GLU- 19 20.06 +/- 1.58 1.036% * 0.0801% (0.49 1.00 0.02 0.02) = 0.001% Distance limit 4.71 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 = 10.8, residual support = 89.6: T HN GLU- 19 - HN LYS+ 20 4.33 +/- 0.13 89.581% * 99.8784% (0.92 10.00 10.82 89.61) = 99.996% kept HN GLU- 94 - HN LYS+ 20 20.80 +/- 5.00 4.734% * 0.0434% (0.40 1.00 0.02 0.02) = 0.002% HN LEU 57 - HN LYS+ 20 16.59 +/- 1.46 1.783% * 0.0434% (0.40 1.00 0.02 0.02) = 0.001% HN LEU 61 - HN LYS+ 20 14.88 +/- 1.85 2.938% * 0.0185% (0.17 1.00 0.02 0.02) = 0.001% HN MET 1 - HN LYS+ 20 19.87 +/- 1.09 0.964% * 0.0163% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.21 A, kept. Peak 1576 (8.50, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.831, support = 0.02, residual support = 0.02: HN ASN 12 - HN LYS+ 20 13.28 +/- 1.44 39.467% * 37.6737% (0.92 0.02 0.02) = 43.936% kept HN LEU 68 - HN LYS+ 20 13.41 +/- 1.01 37.769% * 31.8901% (0.78 0.02 0.02) = 35.591% kept HN GLU- 60 - HN LYS+ 20 16.13 +/- 1.39 22.764% * 30.4361% (0.74 0.02 0.02) = 20.473% kept Distance limit 5.10 A violated in 20 structures by 6.36 A, eliminated. Peak unassigned. Peak 1577 (6.50, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.936, support = 6.27, residual support = 50.0: QE TYR 22 - HN LYS+ 20 4.35 +/- 0.95 100.000% *100.0000% (0.94 6.27 50.00) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1578 (5.39, 8.73, 125.08 ppm): 2 chemical-shift based assignments, quality = 0.959, support = 5.86, residual support = 141.0: HA LYS+ 21 - HN LYS+ 20 4.78 +/- 0.16 84.150% * 97.7566% (0.96 5.88 141.62) = 99.570% kept HA TYR 5 - HN LYS+ 20 8.66 +/- 0.66 15.850% * 2.2434% (0.55 0.24 0.02) = 0.430% kept Distance limit 5.42 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 = 7.52, residual support = 83.9: QD TYR 22 - HN LYS+ 21 4.74 +/- 0.28 89.629% * 99.3603% (0.58 7.52 83.92) = 99.976% kept QD TYR 77 - HN LYS+ 21 11.54 +/- 1.04 6.784% * 0.2098% (0.46 0.02 0.02) = 0.016% HD22 ASN 88 - HN LYS+ 21 19.70 +/- 2.32 1.453% * 0.3338% (0.73 0.02 0.02) = 0.005% HN GLY 59 - HN LYS+ 21 17.19 +/- 1.67 2.134% * 0.0962% (0.21 0.02 0.02) = 0.002% 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 = 9.85, residual support = 83.9: QE TYR 22 - HN LYS+ 21 4.90 +/- 0.30 100.000% *100.0000% (0.73 9.85 83.92) = 100.000% kept Distance limit 5.34 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 = 7.2, residual support = 178.1: QE TYR 22 - HN TYR 22 5.26 +/- 0.20 100.000% *100.0000% (0.55 7.20 178.10) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1582 (6.70, 8.00, 125.97 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 6.08, residual support = 63.5: QD TYR 5 - HN ALA 24 4.22 +/- 0.29 97.763% * 99.8073% (0.44 6.08 63.48) = 99.996% kept QD PHE 51 - HN ALA 24 15.08 +/- 0.95 2.237% * 0.1927% (0.26 0.02 0.02) = 0.004% Distance limit 5.41 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 = 9.86, residual support = 83.9: T HN LYS+ 21 - HN TYR 22 4.42 +/- 0.08 100.000% *100.0000% (0.47 10.00 9.86 83.92) = 100.000% kept Distance limit 5.12 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 = 6.85, residual support = 39.4: T HN VAL 4 - HN ALA 24 4.23 +/- 0.16 95.190% * 97.8663% (0.44 10.00 6.85 39.44) = 99.955% kept T HN LEU 50 - HN ALA 24 14.02 +/- 1.38 3.055% * 1.2114% (0.54 10.00 0.02 0.02) = 0.040% T HN ARG+ 110 - HN ALA 24 42.88 +/-14.27 0.502% * 0.7767% (0.35 10.00 0.02 0.02) = 0.004% HN GLU- 98 - HN ALA 24 25.71 +/- 5.38 0.590% * 0.0930% (0.42 1.00 0.02 0.02) = 0.001% HN ASP- 104 - HN ALA 24 31.33 +/- 8.85 0.664% * 0.0526% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 4.97 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 = 0.76, support = 6.01, residual support = 36.8: HN ALA 65 - HD22 ASN 29 4.11 +/- 0.82 91.463% * 98.6889% (0.76 1.00 6.02 36.83) = 99.961% kept HN ALA 24 - HD22 ASN 29 14.23 +/- 1.38 3.215% * 0.3783% (0.88 1.00 0.02 0.02) = 0.013% HN LYS+ 109 - HD22 ASN 29 36.86 +/-10.87 3.435% * 0.3492% (0.81 1.00 0.02 0.02) = 0.013% T HD21 ASN 12 - HD22 ASN 29 17.54 +/- 2.58 1.887% * 0.5836% (0.14 10.00 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1586 (8.00, 7.50, 111.26 ppm): 4 chemical-shift based assignments, quality = 0.765, support = 6.02, residual support = 36.8: HN ALA 65 - HD21 ASN 29 4.27 +/- 0.57 91.556% * 99.2106% (0.77 6.02 36.83) = 99.972% kept HN ALA 24 - HD21 ASN 29 13.85 +/- 1.39 3.869% * 0.3800% (0.88 0.02 0.02) = 0.016% HN LYS+ 109 - HD21 ASN 29 36.74 +/-10.43 2.772% * 0.3508% (0.81 0.02 0.02) = 0.011% HD21 ASN 12 - HD21 ASN 29 17.56 +/- 2.67 1.803% * 0.0586% (0.14 0.02 0.02) = 0.001% Distance limit 5.42 A violated in 0 structures by 0.01 A, kept. Peak 1587 (8.18, 7.50, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.861, support = 5.36, residual support = 85.4: HN GLY 64 - HD21 ASN 29 4.84 +/- 0.95 45.025% * 63.0207% (0.87 6.18 108.15) = 77.722% kept HN LEU 31 - HD21 ASN 29 6.03 +/- 0.53 23.306% * 28.6683% (0.85 2.86 7.34) = 18.301% kept HN MET 96 - HD21 ASN 29 18.79 +/- 8.99 19.410% * 7.3810% (0.84 0.75 0.02) = 3.924% kept HN GLY 108 - HD21 ASN 29 34.68 +/- 9.96 5.703% * 0.1866% (0.79 0.02 0.02) = 0.029% HN LYS+ 99 - HD21 ASN 29 20.53 +/- 6.84 1.837% * 0.1866% (0.79 0.02 0.02) = 0.009% HN GLY 86 - HD21 ASN 29 17.84 +/- 2.42 0.914% * 0.2040% (0.87 0.02 0.02) = 0.005% HN TYR 107 - HD21 ASN 29 32.19 +/- 9.00 2.722% * 0.0642% (0.27 0.02 0.02) = 0.005% HN GLY 87 - HD21 ASN 29 18.53 +/- 2.41 0.826% * 0.2062% (0.87 0.02 0.02) = 0.005% HN SER 113 - HD21 ASN 29 47.33 +/-12.03 0.149% * 0.0412% (0.17 0.02 0.02) = 0.000% HN ARG+ 115 - HD21 ASN 29 52.64 +/-13.27 0.109% * 0.0412% (0.17 0.02 0.02) = 0.000% Distance limit 5.34 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 = 8.92, residual support = 20.3: T HN LYS+ 32 - HN ASP- 30 4.01 +/- 0.30 97.818% * 99.9012% (0.99 10.00 8.92 20.34) = 99.998% kept HN LYS+ 20 - HN ASP- 30 14.77 +/- 1.30 2.182% * 0.0988% (0.98 1.00 0.02 0.02) = 0.002% Distance limit 5.15 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 = 5.85, residual support = 7.34: HN ASN 29 - HN LEU 31 3.96 +/- 0.21 99.837% * 99.9540% (0.95 5.85 7.34) = 100.000% kept HN ASN 29 - HN ARG+ 115 52.69 +/-13.44 0.163% * 0.0460% (0.13 0.02 0.02) = 0.000% Distance limit 5.45 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 = 0.568, support = 8.44, residual support = 31.6: T HN ASP- 30 - HN LYS+ 32 4.01 +/- 0.30 55.763% * 55.8585% (0.42 10.00 8.92 20.34) = 67.850% kept HN LEU 35 - HN LYS+ 32 4.81 +/- 0.26 33.729% * 43.7372% (0.88 1.00 7.42 55.31) = 32.134% kept HN ASP- 44 - HN LYS+ 32 8.93 +/- 1.69 6.395% * 0.0512% (0.38 1.00 0.02 0.02) = 0.007% HN LYS+ 92 - HN LYS+ 32 17.63 +/- 3.99 2.410% * 0.0952% (0.71 1.00 0.02 0.02) = 0.005% HN PHE 91 - HN LYS+ 32 17.75 +/- 2.83 1.032% * 0.1117% (0.84 1.00 0.02 0.02) = 0.003% HN VAL 114 - HN LYS+ 32 49.59 +/-13.35 0.217% * 0.1243% (0.93 1.00 0.02 0.02) = 0.001% HN ASP- 54 - HN LYS+ 32 20.20 +/- 1.44 0.455% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 4.79 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 = 6.28, residual support = 17.8: T HN LEU 31 - HN LYS+ 33 3.90 +/- 0.28 82.765% * 99.1331% (0.69 10.00 6.28 17.77) = 99.977% kept HN GLY 64 - HN LYS+ 33 9.91 +/- 0.71 5.598% * 0.1039% (0.72 1.00 0.02 0.02) = 0.007% HN MET 96 - HN LYS+ 33 18.22 +/- 6.47 3.058% * 0.1286% (0.89 1.00 0.02 0.02) = 0.005% HN LYS+ 99 - HN LYS+ 33 18.74 +/- 5.99 1.848% * 0.1297% (0.90 1.00 0.02 0.02) = 0.003% HN GLY 86 - HN LYS+ 33 14.65 +/- 1.63 1.805% * 0.1039% (0.72 1.00 0.02 0.02) = 0.002% HN GLY 87 - HN LYS+ 33 15.82 +/- 1.61 1.453% * 0.1083% (0.75 1.00 0.02 0.02) = 0.002% HN GLY 108 - HN LYS+ 33 33.56 +/- 9.89 1.121% * 0.1297% (0.90 1.00 0.02 0.02) = 0.002% HN TYR 107 - HN LYS+ 33 31.09 +/- 9.13 1.838% * 0.0734% (0.51 1.00 0.02 0.02) = 0.002% HN SER 113 - HN LYS+ 33 46.67 +/-12.15 0.343% * 0.0533% (0.37 1.00 0.02 0.02) = 0.000% HN ALA 116 - HN LYS+ 33 54.69 +/-14.21 0.171% * 0.0361% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.97 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 = 0.739, support = 7.05, residual support = 22.5: HN LYS+ 32 - HN LYS+ 34 3.95 +/- 0.24 95.167% * 99.6735% (0.74 7.05 22.49) = 99.983% kept HN LYS+ 20 - HN LYS+ 34 11.10 +/- 1.30 4.833% * 0.3265% (0.85 0.02 0.02) = 0.017% 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 = 0.648, support = 2.76, residual support = 1.85: HN ASP- 44 - HN THR 41 6.14 +/- 1.12 48.161% * 46.3316% (0.66 2.56 2.03) = 59.401% kept HN LEU 35 - HN THR 41 7.61 +/- 0.74 28.962% * 52.3644% (0.63 3.06 1.61) = 40.373% kept HN LYS+ 92 - HN THR 41 17.58 +/- 5.40 13.212% * 0.4879% (0.89 0.02 0.02) = 0.172% kept HN PHE 91 - HN THR 41 16.80 +/- 3.74 4.894% * 0.3019% (0.55 0.02 0.02) = 0.039% HN ASP- 30 - HN THR 41 13.89 +/- 0.90 4.493% * 0.0985% (0.18 0.02 0.02) = 0.012% HN VAL 114 - HN THR 41 48.25 +/-12.97 0.278% * 0.4157% (0.76 0.02 0.02) = 0.003% Distance limit 5.36 A violated in 0 structures by 0.50 A, kept. Peak 1594 (8.64, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.72, support = 7.39, residual support = 25.9: HN VAL 84 - HN MET 46 3.80 +/- 0.33 56.765% * 46.7396% (0.65 8.45 36.08) = 69.106% kept HN THR 85 - HN MET 46 5.09 +/- 0.35 23.902% * 43.2527% (0.97 5.24 1.43) = 26.927% kept HN VAL 82 - HN MET 46 6.02 +/- 0.43 15.285% * 9.9582% (0.34 3.41 15.43) = 3.964% kept HN LEU 61 - HN MET 46 9.86 +/- 1.45 3.829% * 0.0231% (0.14 0.02 0.02) = 0.002% HN MET 1 - HN MET 46 24.85 +/- 1.34 0.219% * 0.0264% (0.15 0.02 0.02) = 0.000% Distance limit 5.18 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 = 0.72, support = 6.18, residual support = 45.5: HN VAL 84 - HN SER 45 4.72 +/- 0.25 45.277% * 47.0377% (0.59 7.40 58.42) = 52.066% kept HN THR 85 - HN SER 45 4.91 +/- 0.34 40.359% * 47.0411% (0.88 4.96 32.49) = 46.414% kept HN VAL 82 - HN SER 45 7.76 +/- 0.53 10.589% * 5.8642% (0.31 1.75 0.02) = 1.518% kept HN LEU 61 - HN SER 45 11.70 +/- 1.47 3.492% * 0.0266% (0.12 0.02 0.02) = 0.002% HN MET 1 - HN SER 45 25.88 +/- 1.30 0.283% * 0.0303% (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 = 0.384, support = 3.54, residual support = 2.56: HN THR 85 - HN ASP- 44 7.41 +/- 0.50 35.896% * 63.8429% (0.47 3.38 1.94) = 62.752% kept HN VAL 84 - HN ASP- 44 7.25 +/- 0.35 38.097% * 35.5361% (0.23 3.83 3.61) = 37.070% kept HN VAL 82 - HN ASP- 44 9.61 +/- 0.62 17.024% * 0.2998% (0.38 0.02 0.02) = 0.140% kept HN LEU 61 - HN ASP- 44 12.88 +/- 1.63 7.943% * 0.1526% (0.19 0.02 0.02) = 0.033% HN MET 1 - HN ASP- 44 24.71 +/- 1.63 1.041% * 0.1686% (0.21 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.90 A, kept. Peak 1597 (9.37, 9.11, 125.01 ppm): 2 chemical-shift based assignments, quality = 0.378, support = 9.03, residual support = 59.9: T HN GLN 49 - HN ILE 48 4.09 +/- 0.36 88.747% * 99.9473% (0.38 10.00 9.03 59.87) = 99.993% kept HN ASN 29 - HN ILE 48 8.62 +/- 1.04 11.253% * 0.0527% (0.20 1.00 0.02 0.02) = 0.007% Distance limit 5.07 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 = 0.931, support = 9.02, residual support = 59.8: T HN ILE 48 - HN GLN 49 4.09 +/- 0.36 86.835% * 99.0673% (0.93 10.00 9.03 59.87) = 99.857% kept HN ILE 9 - HN GLN 49 8.34 +/- 1.14 13.165% * 0.9327% (0.23 1.00 0.75 0.02) = 0.143% kept Distance limit 5.10 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 = 0.895, support = 5.38, residual support = 7.42: HN VAL 82 - HN GLN 49 5.18 +/- 0.56 44.947% * 62.8020% (0.94 6.25 9.85) = 66.096% kept HN LEU 61 - HN GLN 49 5.34 +/- 0.85 43.280% * 32.7077% (0.82 3.75 1.74) = 33.147% kept HN LEU 57 - HN GLN 49 9.53 +/- 0.71 7.514% * 4.2654% (0.53 0.75 44.02) = 0.751% kept HN THR 85 - HN GLN 49 11.80 +/- 0.41 3.667% * 0.0447% (0.21 0.02 0.02) = 0.004% HN MET 1 - HN GLN 49 22.01 +/- 1.40 0.592% * 0.1802% (0.84 0.02 0.02) = 0.002% Distance limit 5.44 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 = 0.884, support = 1.63, residual support = 1.42: HN THR 11 - HN GLN 49 7.13 +/- 1.03 44.628% * 73.2883% (0.93 1.75 1.62) = 87.551% kept HN ASP- 83 - HN GLN 49 9.45 +/- 0.50 20.516% * 20.9739% (0.57 0.82 0.02) = 11.519% kept HN GLN 56 - HN GLN 49 11.49 +/- 0.55 11.443% * 1.7558% (0.16 0.24 0.02) = 0.538% kept HN ASN 88 - HN GLN 49 12.39 +/- 1.24 9.932% * 0.7804% (0.87 0.02 0.02) = 0.207% kept HN GLU- 3 - HN GLN 49 18.67 +/- 1.33 2.861% * 0.7062% (0.79 0.02 0.02) = 0.054% HN ASP- 105 - HN GLN 49 28.25 +/- 7.97 1.951% * 0.7804% (0.87 0.02 0.02) = 0.041% HN GLU- 101 - HN GLN 49 21.98 +/- 5.17 2.562% * 0.5128% (0.57 0.02 0.02) = 0.035% HN ASP- 104 - HN GLN 49 26.16 +/- 7.24 1.875% * 0.4786% (0.53 0.02 0.02) = 0.024% HN VAL 4 - HN GLN 49 17.52 +/- 1.00 3.326% * 0.2108% (0.23 0.02 0.02) = 0.019% HN ASP- 112 - HN GLN 49 45.09 +/-11.70 0.905% * 0.5128% (0.57 0.02 0.02) = 0.012% Distance limit 5.25 A violated in 12 structures by 1.52 A, kept. Peak 1601 (8.60, 9.11, 125.01 ppm): 5 chemical-shift based assignments, quality = 0.387, support = 6.12, residual support = 28.6: T HN LEU 61 - HN ILE 48 3.44 +/- 1.42 64.909% * 84.7955% (0.40 10.00 6.09 29.74) = 92.132% kept HN VAL 82 - HN ILE 48 5.14 +/- 0.78 31.503% * 14.9090% (0.22 1.00 6.44 15.37) = 7.862% kept HN LEU 57 - HN ILE 48 12.20 +/- 0.72 2.194% * 0.1168% (0.55 1.00 0.02 0.02) = 0.004% HN GLU- 19 - HN ILE 48 15.79 +/- 1.45 1.027% * 0.0988% (0.47 1.00 0.02 0.02) = 0.002% HN MET 1 - HN ILE 48 21.83 +/- 1.53 0.366% * 0.0799% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 5.06 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 = 9.57, residual support = 110.2: T HN HIS 80 - HN GLN 49 2.55 +/- 0.53 98.267% * 99.8157% (0.94 10.00 9.57 110.21) = 99.998% kept HN GLY 76 - HN GLN 49 12.90 +/- 0.72 0.934% * 0.0897% (0.84 1.00 0.02 0.02) = 0.001% HN ASP- 6 - HN GLN 49 13.76 +/- 0.89 0.799% * 0.0946% (0.89 1.00 0.02 0.02) = 0.001% Distance limit 4.15 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 = 2.2, residual support = 11.1: QD PHE 51 - HN ASP- 55 5.25 +/- 0.72 91.382% * 98.8061% (0.63 2.20 11.07) = 99.886% kept QD TYR 5 - HN ASP- 55 12.78 +/- 1.35 8.618% * 1.1939% (0.84 0.02 0.02) = 0.114% kept Distance limit 5.25 A violated in 0 structures by 0.29 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 = 2.4, residual support = 6.16: HN ASP- 54 - HN GLN 56 3.20 +/- 0.61 92.904% * 92.9069% (0.91 1.00 2.40 6.17) = 99.951% kept T HN THR 106 - HN GLN 56 35.54 +/-12.34 0.500% * 3.4771% (0.41 10.00 0.02 0.02) = 0.020% HN LEU 71 - HN GLN 56 13.99 +/- 2.91 2.142% * 0.5327% (0.63 1.00 0.02 0.02) = 0.013% T HN THR 2 - HN GLN 56 24.69 +/- 1.82 0.263% * 1.7267% (0.20 10.00 0.02 0.02) = 0.005% HN VAL 114 - HN GLN 56 54.37 +/-17.48 2.548% * 0.1358% (0.16 1.00 0.02 0.02) = 0.004% HN ASP- 30 - HN GLN 56 20.66 +/- 1.60 0.468% * 0.6210% (0.73 1.00 0.02 0.02) = 0.003% HN PHE 91 - HN GLN 56 20.17 +/- 3.48 0.553% * 0.2645% (0.31 1.00 0.02 0.02) = 0.002% HN LEU 35 - HN GLN 56 20.34 +/- 1.23 0.458% * 0.2156% (0.25 1.00 0.02 0.02) = 0.001% HN LYS+ 119 - HN GLN 56 67.61 +/-18.32 0.164% * 0.1197% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.568, support = 0.02, residual support = 0.02: HN TYR 22 - HN GLN 56 16.85 +/- 1.16 63.118% * 53.3284% (0.59 0.02 0.02) = 66.164% kept HN GLU- 94 - HN GLN 56 22.14 +/- 6.53 36.882% * 46.6716% (0.52 0.02 0.02) = 33.836% kept Distance limit 4.49 A violated in 20 structures by 10.80 A, eliminated. Peak unassigned. Peak 1608 (8.63, 8.32, 117.31 ppm): 5 chemical-shift based assignments, quality = 0.466, support = 0.02, residual support = 0.02: HN VAL 82 - HN GLN 56 15.36 +/- 1.10 29.004% * 25.3161% (0.56 0.02 0.02) = 39.115% kept HN LEU 61 - HN GLN 56 13.61 +/- 0.52 40.828% * 12.8827% (0.28 0.02 0.02) = 28.018% kept HN THR 85 - HN GLN 56 22.18 +/- 1.03 9.498% * 31.8983% (0.70 0.02 0.02) = 16.140% kept HN VAL 84 - HN GLN 56 19.59 +/- 0.99 13.814% * 15.6652% (0.34 0.02 0.02) = 11.527% kept HN MET 1 - HN GLN 56 25.48 +/- 2.31 6.856% * 14.2376% (0.31 0.02 0.02) = 5.200% kept Distance limit 4.72 A violated in 20 structures by 7.71 A, eliminated. Peak unassigned. Peak 1609 (4.40, 7.59, 114.06 ppm): 10 chemical-shift based assignments, quality = 0.861, support = 6.25, residual support = 223.0: HA GLN 56 - HE21 GLN 56 4.40 +/- 0.55 48.252% * 82.6995% (0.88 6.47 232.83) = 95.752% kept HA LYS+ 58 - HE21 GLN 56 6.37 +/- 1.83 28.460% * 4.0854% (0.17 1.62 1.77) = 2.790% kept HA1 GLY 59 - HE21 GLN 56 10.38 +/- 2.02 4.753% * 12.1578% (0.88 0.95 0.12) = 1.387% kept HA SER 113 - HE21 GLN 56 52.55 +/-17.90 11.757% * 0.1756% (0.61 0.02 0.02) = 0.050% HA ASP- 70 - HE21 GLN 56 15.85 +/- 3.97 1.836% * 0.1653% (0.57 0.02 0.02) = 0.007% HA SER 103 - HE21 GLN 56 31.50 +/-10.65 1.916% * 0.1447% (0.50 0.02 0.02) = 0.007% HA ARG+ 110 - HE21 GLN 56 44.87 +/-16.31 1.878% * 0.0789% (0.27 0.02 0.02) = 0.004% HA TYR 107 - HE21 GLN 56 38.80 +/-13.87 0.623% * 0.1345% (0.46 0.02 0.02) = 0.002% HB THR 42 - HE21 GLN 56 25.76 +/- 2.56 0.238% * 0.2135% (0.74 0.02 0.02) = 0.001% HA ASP- 30 - HE21 GLN 56 24.31 +/- 2.44 0.287% * 0.1447% (0.50 0.02 0.02) = 0.001% Distance limit 5.13 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 = 0.956, support = 4.83, residual support = 208.6: HA GLN 56 - HE22 GLN 56 5.44 +/- 0.54 43.879% * 69.9490% (1.00 5.15 232.83) = 89.550% kept HA LYS+ 58 - HE22 GLN 56 7.18 +/- 2.26 28.148% * 6.4510% (0.20 2.40 1.77) = 5.298% kept HA1 GLY 59 - HE22 GLN 56 10.89 +/- 2.46 7.727% * 22.4774% (1.00 1.66 0.12) = 5.068% kept HA SER 113 - HE22 GLN 56 52.67 +/-17.90 6.742% * 0.1864% (0.69 0.02 0.02) = 0.037% HA ARG+ 110 - HE22 GLN 56 44.91 +/-16.73 7.084% * 0.0838% (0.31 0.02 0.02) = 0.017% HA ASP- 70 - HE22 GLN 56 16.67 +/- 4.38 2.407% * 0.1756% (0.65 0.02 0.02) = 0.012% HA SER 103 - HE22 GLN 56 31.63 +/-10.99 2.434% * 0.1537% (0.57 0.02 0.02) = 0.011% HA TYR 107 - HE22 GLN 56 38.94 +/-14.15 0.779% * 0.1428% (0.53 0.02 0.02) = 0.003% HB THR 42 - HE22 GLN 56 26.42 +/- 2.88 0.382% * 0.2267% (0.84 0.02 0.02) = 0.003% HA ASP- 30 - HE22 GLN 56 25.14 +/- 3.07 0.418% * 0.1537% (0.57 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1611 (9.49, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.887, support = 8.29, residual support = 191.2: T HN LYS+ 58 - HN LEU 57 4.53 +/- 0.06 95.891% * 99.9658% (0.89 10.00 8.29 191.22) = 99.999% kept HN THR 10 - HN LEU 57 13.64 +/- 1.69 4.109% * 0.0342% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 5.12 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 = 0.922, support = 8.25, residual support = 190.2: T HN LEU 57 - HN LYS+ 58 4.53 +/- 0.06 78.890% * 96.8911% (0.92 10.00 8.29 191.22) = 99.483% kept HN LEU 61 - HN LYS+ 58 8.26 +/- 0.45 13.453% * 2.9221% (0.67 1.00 0.83 0.02) = 0.512% kept HN VAL 82 - HN LYS+ 58 11.54 +/- 0.80 5.062% * 0.0384% (0.37 1.00 0.02 0.02) = 0.003% HN GLU- 19 - HN LYS+ 58 16.43 +/- 1.47 1.877% * 0.0820% (0.78 1.00 0.02 0.02) = 0.002% HN MET 1 - HN LYS+ 58 22.31 +/- 2.02 0.717% * 0.0663% (0.63 1.00 0.02 0.02) = 0.001% Distance limit 5.45 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 = 4.62, residual support = 28.3: T HN GLU- 60 - HN GLY 59 3.38 +/- 0.61 94.362% * 97.4112% (0.29 10.00 4.62 28.34) = 99.933% kept HN LEU 68 - HN GLY 59 11.67 +/- 2.60 4.135% * 0.8460% (0.30 1.00 0.17 0.02) = 0.038% HN ASN 12 - HN GLY 59 14.90 +/- 1.23 1.503% * 1.7428% (0.29 1.00 0.36 0.02) = 0.028% Distance limit 4.85 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 = 0.0842, support = 4.88, residual support = 15.9: T HN LEU 50 - HN GLY 59 2.76 +/- 0.55 95.750% * 76.0633% (0.08 10.00 4.89 15.96) = 99.685% kept HN THR 11 - HN GLY 59 12.91 +/- 1.44 1.121% * 18.1767% (0.28 1.00 1.40 0.02) = 0.279% kept T HN ASN 88 - HN GLY 59 16.84 +/- 1.83 0.595% * 1.8792% (0.21 10.00 0.02 0.02) = 0.015% T HN ASP- 83 - HN GLY 59 14.89 +/- 0.97 0.759% * 0.9332% (0.10 10.00 0.02 0.02) = 0.010% T HN ASP- 104 - HN GLY 59 28.59 +/- 8.39 0.247% * 2.2851% (0.25 10.00 0.02 0.02) = 0.008% HN GLU- 3 - HN GLY 59 19.06 +/- 1.81 0.403% * 0.1549% (0.17 1.00 0.02 0.02) = 0.001% HN VAL 4 - HN GLY 59 18.18 +/- 1.33 0.438% * 0.1332% (0.15 1.00 0.02 0.02) = 0.001% HN ASP- 105 - HN GLY 59 30.56 +/- 9.05 0.200% * 0.1879% (0.21 1.00 0.02 0.02) = 0.001% HN GLU- 101 - HN GLY 59 25.07 +/- 5.79 0.307% * 0.0933% (0.10 1.00 0.02 0.02) = 0.000% HN ASP- 112 - HN GLY 59 46.72 +/-13.60 0.179% * 0.0933% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.51 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 = 0.273, support = 4.42, residual support = 33.8: HN LEU 50 - HN LYS+ 58 3.28 +/- 0.41 93.648% * 81.7602% (0.27 1.00 4.43 33.90) = 99.686% kept T HN THR 11 - HN LYS+ 58 12.95 +/- 1.23 1.665% * 12.5531% (0.92 10.00 0.02 0.02) = 0.272% kept HN ASN 88 - HN LYS+ 58 17.70 +/- 1.71 0.705% * 0.9115% (0.67 1.00 0.02 0.02) = 0.008% HN ASP- 104 - HN LYS+ 58 29.36 +/- 8.91 0.438% * 1.1084% (0.82 1.00 0.02 0.02) = 0.006% HN ASP- 83 - HN LYS+ 58 15.58 +/- 0.89 0.988% * 0.4527% (0.33 1.00 0.02 0.02) = 0.006% HN GLU- 3 - HN LYS+ 58 19.07 +/- 1.55 0.584% * 0.7513% (0.55 1.00 0.02 0.02) = 0.006% HN VAL 4 - HN LYS+ 58 17.89 +/- 1.04 0.648% * 0.6459% (0.48 1.00 0.02 0.02) = 0.005% HN ASP- 105 - HN LYS+ 58 31.32 +/- 9.63 0.434% * 0.9115% (0.67 1.00 0.02 0.02) = 0.005% HN ASP- 112 - HN LYS+ 58 47.36 +/-14.20 0.492% * 0.4527% (0.33 1.00 0.02 0.02) = 0.003% HN GLU- 101 - HN LYS+ 58 25.84 +/- 6.24 0.398% * 0.4527% (0.33 1.00 0.02 0.02) = 0.002% 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 = 0.478, support = 1.41, residual support = 3.31: HN LEU 50 - HN LEU 61 5.70 +/- 0.65 64.366% * 57.0335% (0.46 1.00 1.50 3.67) = 90.167% kept HN THR 11 - HN LEU 61 11.43 +/- 1.36 10.227% * 36.1100% (0.64 1.00 0.69 0.02) = 9.070% kept T HN ASP- 83 - HN LEU 61 11.88 +/- 1.43 8.898% * 2.2330% (0.14 10.00 0.02 0.02) = 0.488% kept HN ASN 88 - HN LEU 61 13.83 +/- 1.95 5.679% * 0.5950% (0.36 1.00 0.02 0.02) = 0.083% HN ASP- 104 - HN LEU 61 26.19 +/- 7.32 2.123% * 1.4344% (0.87 1.00 0.02 0.02) = 0.075% HN VAL 4 - HN LEU 61 18.64 +/- 1.61 2.050% * 1.1060% (0.67 1.00 0.02 0.02) = 0.056% HN ASP- 105 - HN LEU 61 28.23 +/- 7.97 1.596% * 0.5950% (0.36 1.00 0.02 0.02) = 0.023% HN GLU- 3 - HN LEU 61 19.06 +/- 1.84 1.953% * 0.4467% (0.27 1.00 0.02 0.02) = 0.021% HN GLU- 101 - HN LEU 61 22.48 +/- 5.26 2.543% * 0.2233% (0.14 1.00 0.02 0.02) = 0.014% HN ASP- 112 - HN LEU 61 45.09 +/-11.77 0.565% * 0.2233% (0.14 1.00 0.02 0.02) = 0.003% Distance limit 4.48 A violated in 6 structures by 1.19 A, kept. Peak 1617 (8.35, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.576, support = 0.02, residual support = 0.02: HN THR 11 - HN ASP- 63 15.02 +/- 1.42 16.289% * 15.2887% (0.73 0.02 0.02) = 24.287% kept HN ASN 88 - HN ASP- 63 16.15 +/- 2.29 14.245% * 14.2393% (0.68 0.02 0.02) = 19.781% kept HN ASP- 83 - HN ASP- 63 14.66 +/- 1.23 17.656% * 9.3559% (0.45 0.02 0.02) = 16.110% kept HN GLU- 3 - HN ASP- 63 19.10 +/- 1.27 8.045% * 12.8842% (0.61 0.02 0.02) = 10.108% kept HN ASP- 105 - HN ASP- 63 28.59 +/- 7.89 5.842% * 14.2393% (0.68 0.02 0.02) = 8.113% kept HN ASP- 104 - HN ASP- 63 26.66 +/- 7.39 7.783% * 8.7331% (0.42 0.02 0.02) = 6.629% kept HN GLU- 101 - HN ASP- 63 23.36 +/- 5.54 7.254% * 9.3559% (0.45 0.02 0.02) = 6.619% kept HN GLN 56 - HN ASP- 63 16.56 +/- 1.08 12.927% * 2.7014% (0.13 0.02 0.02) = 3.406% kept HN VAL 4 - HN ASP- 63 19.38 +/- 0.98 7.702% * 3.8463% (0.18 0.02 0.02) = 2.889% kept HN ASP- 112 - HN ASP- 63 45.17 +/-11.77 2.255% * 9.3559% (0.45 0.02 0.02) = 2.057% kept Distance limit 5.50 A violated in 20 structures by 5.86 A, eliminated. Peak unassigned. Peak 1618 (4.67, 8.61, 125.36 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 7.79, residual support = 184.7: O HA LEU 61 - HN LEU 61 2.64 +/- 0.22 77.149% * 89.3638% (0.67 10.0 7.91 189.70) = 97.313% kept HA ARG+ 47 - HN LEU 61 5.24 +/- 1.58 18.329% * 10.3685% (0.46 1.0 3.37 3.66) = 2.682% kept HA SER 27 - HN LEU 61 10.15 +/- 1.42 2.248% * 0.0615% (0.46 1.0 0.02 0.02) = 0.002% HA SER 67 - HN LEU 61 11.15 +/- 1.60 1.458% * 0.0894% (0.67 1.0 0.02 0.02) = 0.002% HA MET 18 - HN LEU 61 17.21 +/- 1.70 0.316% * 0.0936% (0.71 1.0 0.02 0.02) = 0.000% HA PRO 17 - HN LEU 61 15.11 +/- 1.87 0.500% * 0.0231% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.832, support = 4.54, residual support = 58.9: HA THR 62 - HN LEU 61 5.38 +/- 1.09 57.301% * 95.7777% (0.84 4.56 59.13) = 99.544% kept HB THR 11 - HN LEU 61 13.37 +/- 1.69 6.291% * 2.4716% (0.20 0.50 0.02) = 0.282% kept HA ASP- 44 - HN LEU 61 11.72 +/- 2.15 9.380% * 0.3053% (0.61 0.02 0.02) = 0.052% HA ALA 13 - HN LEU 61 15.57 +/- 2.55 4.218% * 0.4357% (0.87 0.02 0.02) = 0.033% HA ASP- 93 - HN LEU 61 14.70 +/- 5.10 12.081% * 0.1516% (0.30 0.02 0.02) = 0.033% HA ASP- 90 - HN LEU 61 15.45 +/- 2.62 4.172% * 0.3713% (0.74 0.02 0.02) = 0.028% HA MET 96 - HN LEU 61 17.74 +/- 4.59 4.016% * 0.1993% (0.40 0.02 0.02) = 0.015% HA THR 14 - HN LEU 61 16.91 +/- 1.56 2.541% * 0.2875% (0.57 0.02 0.02) = 0.013% Distance limit 5.34 A violated in 0 structures by 0.53 A, kept. Peak 1620 (5.13, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.821, support = 6.36, residual support = 151.1: HA PHE 51 - HN LEU 57 4.28 +/- 0.34 92.651% * 99.5129% (0.82 6.36 151.15) = 99.987% kept HA THR 11 - HN LEU 57 14.99 +/- 1.92 2.544% * 0.2328% (0.61 0.02 0.02) = 0.006% HA LEU 7 - HN LEU 57 14.06 +/- 1.29 2.817% * 0.1272% (0.33 0.02 0.02) = 0.004% HA MET 46 - HN LEU 57 15.91 +/- 1.17 1.988% * 0.1272% (0.33 0.02 0.02) = 0.003% Distance limit 5.38 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 = 0.631, support = 4.67, residual support = 25.4: T HN GLY 53 - HN ASP- 54 3.14 +/- 0.40 92.388% * 90.9909% (0.63 10.00 4.70 25.62) = 99.329% kept T HN GLY 53 - HN LEU 71 11.64 +/- 3.33 6.325% * 8.9751% (0.32 10.00 0.39 0.02) = 0.671% kept HN VAL 97 - HN ASP- 54 25.99 +/- 6.30 0.546% * 0.0226% (0.16 1.00 0.02 0.02) = 0.000% HN VAL 97 - HN LEU 71 22.28 +/- 6.04 0.741% * 0.0114% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.65, support = 9.94, residual support = 56.8: T HN ASP- 70 - HN LEU 71 2.34 +/- 0.18 34.689% * 70.1434% (0.85 10.00 11.10 73.66) = 61.698% kept T HN ASP- 55 - HN ASP- 54 1.94 +/- 0.25 55.262% * 27.0972% (0.33 10.00 8.13 29.86) = 37.970% kept HN ASP- 52 - HN ASP- 54 3.96 +/- 0.67 7.912% * 1.6330% (0.23 1.00 1.72 0.10) = 0.328% kept T HN ASP- 70 - HN ASP- 54 15.42 +/- 3.02 0.153% * 0.5139% (0.62 10.00 0.02 0.02) = 0.002% T HN ASP- 55 - HN LEU 71 14.65 +/- 3.01 0.187% * 0.3699% (0.45 10.00 0.02 0.02) = 0.002% HN ASP- 52 - HN LEU 71 11.49 +/- 2.59 0.396% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% HN SER 103 - HN ASP- 54 31.78 +/-10.22 0.308% * 0.0209% (0.25 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN LEU 71 22.97 +/- 2.36 0.050% * 0.0552% (0.67 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN GLU- 8 12.62 +/- 2.04 0.264% * 0.0083% (0.10 1.00 0.02 0.02) = 0.000% HN ASP- 52 - HN GLU- 8 11.11 +/- 1.42 0.334% * 0.0058% (0.07 1.00 0.02 0.02) = 0.000% HN ASP- 70 - HN GLU- 8 15.42 +/- 0.81 0.118% * 0.0158% (0.19 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN ASP- 54 23.22 +/- 2.57 0.036% * 0.0404% (0.49 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN GLU- 8 18.89 +/- 1.88 0.069% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% HN SER 103 - HN LEU 71 28.58 +/- 6.73 0.030% * 0.0285% (0.35 1.00 0.02 0.02) = 0.000% HN SER 103 - HN GLU- 8 26.40 +/- 8.12 0.096% * 0.0064% (0.08 1.00 0.02 0.02) = 0.000% HN THR 111 - HN ASP- 54 47.90 +/-16.55 0.065% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HN THR 111 - HN LEU 71 44.53 +/-13.52 0.015% * 0.0117% (0.14 1.00 0.02 0.02) = 0.000% HN THR 111 - HN GLU- 8 44.09 +/-12.66 0.015% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 0.717, support = 4.9, residual support = 54.4: QD TYR 5 - HN LEU 68 5.53 +/- 0.79 91.201% * 99.7613% (0.72 4.90 54.44) = 99.977% kept QD PHE 51 - HN LEU 68 13.24 +/- 1.64 8.799% * 0.2387% (0.42 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 0 structures by 0.36 A, kept. Peak 1626 (6.44, 8.49, 117.89 ppm): 1 chemical-shift based assignment, quality = 0.931, support = 5.12, residual support = 54.4: QE TYR 5 - HN LEU 68 5.39 +/- 0.72 100.000% *100.0000% (0.93 5.12 54.44) = 100.000% kept Distance limit 5.40 A violated in 0 structures by 0.28 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 = 5.33, residual support = 29.4: QD TYR 5 - HN LYS+ 69 5.17 +/- 0.64 93.211% * 99.7804% (0.76 5.33 29.44) = 99.984% kept QD PHE 51 - HN LYS+ 69 13.34 +/- 1.22 6.789% * 0.2196% (0.44 0.02 0.02) = 0.016% Distance limit 5.24 A violated in 0 structures by 0.23 A, kept. Peak 1629 (7.67, 8.45, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.912, support = 7.21, residual support = 7.61: HN GLY 72 - HN LYS+ 69 4.54 +/- 0.33 95.714% * 99.7313% (0.91 7.21 7.61) = 99.988% kept HN LYS+ 33 - HN LYS+ 69 13.02 +/- 0.74 4.286% * 0.2687% (0.89 0.02 0.02) = 0.012% Distance limit 5.45 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 = 10.3, residual support = 50.9: T HN SER 67 - HN ASP- 70 3.31 +/- 0.46 98.521% * 99.8946% (0.57 10.00 10.33 50.90) = 99.999% kept HN ALA 81 - HN ASP- 70 17.01 +/- 1.22 0.923% * 0.0698% (0.40 1.00 0.02 0.02) = 0.001% HN VAL 84 - HN ASP- 70 19.84 +/- 1.26 0.556% * 0.0355% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.47 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 = 10.6, residual support = 56.2: T HN LYS+ 69 - HN ASP- 70 2.46 +/- 0.15 99.284% * 98.4317% (0.59 10.00 10.62 56.17) = 99.998% kept T HN ASP- 15 - HN ASP- 70 25.03 +/- 1.84 0.110% * 1.0592% (0.64 10.00 0.02 0.02) = 0.001% T HN GLU- 89 - HN ASP- 70 25.61 +/- 1.80 0.101% * 0.4512% (0.27 10.00 0.02 0.02) = 0.000% HN SER 95 - HN ASP- 70 23.02 +/- 6.44 0.353% * 0.0274% (0.16 1.00 0.02 0.02) = 0.000% HN ALA 13 - HN ASP- 70 22.42 +/- 1.50 0.153% * 0.0305% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 11.1, residual support = 73.7: T HN LEU 71 - HN ASP- 70 2.34 +/- 0.18 97.138% * 98.6894% (0.61 10.00 11.10 73.66) = 99.993% kept T HN ASP- 54 - HN ASP- 70 15.42 +/- 3.02 0.578% * 0.9274% (0.57 10.00 0.02 0.02) = 0.006% HN ASP- 30 - HN ASP- 70 10.74 +/- 0.56 1.115% * 0.0562% (0.35 1.00 0.02 0.02) = 0.001% HN THR 2 - HN ASP- 70 12.58 +/- 1.29 0.735% * 0.0479% (0.30 1.00 0.02 0.02) = 0.000% T HN PHE 91 - HN ASP- 70 24.13 +/- 2.78 0.102% * 0.1650% (0.10 10.00 0.02 0.02) = 0.000% HN THR 106 - HN ASP- 70 33.82 +/-10.47 0.148% * 0.0776% (0.48 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 70 66.24 +/-18.07 0.184% * 0.0365% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 8.14, residual support = 33.3: T HN GLY 72 - HN ASP- 70 3.84 +/- 0.31 97.891% * 99.9029% (0.61 10.00 8.14 33.28) = 99.998% kept HN LYS+ 33 - HN ASP- 70 13.94 +/- 0.69 2.109% * 0.0971% (0.59 1.00 0.02 0.02) = 0.002% Distance limit 4.63 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 = 1.85, residual support = 2.06: QE TYR 5 - HN ASP- 70 5.60 +/- 0.99 100.000% *100.0000% (0.65 1.85 2.06) = 100.000% kept Distance limit 5.43 A violated in 2 structures by 0.49 A, kept. Peak 1635 (4.67, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.321, support = 5.74, residual support = 50.6: HA SER 67 - HN ASP- 70 4.20 +/- 0.21 72.824% * 92.6827% (0.32 5.77 50.90) = 99.470% kept HA LEU 61 - HN ASP- 70 11.33 +/- 1.59 4.723% * 5.6088% (0.32 0.35 0.02) = 0.390% kept HA SER 27 - HN ASP- 70 7.24 +/- 0.44 15.211% * 0.5281% (0.53 0.02 0.02) = 0.118% kept HA ASP- 63 - HN ASP- 70 11.01 +/- 1.10 4.570% * 0.1468% (0.15 0.02 0.02) = 0.010% HA MET 18 - HN ASP- 70 21.04 +/- 0.91 0.599% * 0.6465% (0.65 0.02 0.02) = 0.006% HA ARG+ 47 - HN ASP- 70 15.18 +/- 1.31 1.722% * 0.1834% (0.18 0.02 0.02) = 0.005% HA ASN 88 - HN ASP- 70 25.78 +/- 1.68 0.351% * 0.2036% (0.20 0.02 0.02) = 0.001% Distance limit 5.23 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 63.65 +/-16.90 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 58.15 A, eliminated. Peak unassigned. Peak 1638 (6.70, 7.70, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.7, support = 3.87, residual support = 36.7: QD TYR 5 - HN VAL 73 4.92 +/- 0.57 80.087% * 96.2142% (0.70 3.91 37.10) = 99.031% kept QD PHE 51 - HN VAL 73 9.18 +/- 1.27 19.913% * 3.7858% (0.41 0.26 0.02) = 0.969% kept Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1639 (6.70, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.672, support = 2.65, residual support = 7.8: QD TYR 5 - HN GLY 72 6.34 +/- 0.72 77.550% * 91.7233% (0.68 2.70 8.00) = 97.454% kept QD PHE 51 - HN GLY 72 10.29 +/- 1.15 22.450% * 8.2767% (0.40 0.42 0.02) = 2.546% kept Distance limit 5.50 A violated in 2 structures by 0.80 A, kept. Peak 1640 (7.15, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.384, support = 0.02, residual support = 0.02: QD PHE 91 - HN GLY 72 18.40 +/- 3.07 82.368% * 25.5614% (0.22 0.02 0.02) = 61.600% kept HH2 TRP 117 - HN GLY 72 63.52 +/-16.94 17.632% * 74.4386% (0.65 0.02 0.02) = 38.400% kept Distance limit 5.38 A violated in 20 structures by 12.79 A, eliminated. Peak unassigned. Peak 1641 (8.26, 8.45, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.986, support = 10.6, residual support = 56.2: T HN ASP- 70 - HN LYS+ 69 2.46 +/- 0.15 98.487% * 99.7682% (0.99 10.00 10.62 56.17) = 99.999% kept HN ASP- 52 - HN LYS+ 69 13.31 +/- 2.20 0.793% * 0.0606% (0.60 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN LYS+ 69 16.26 +/- 2.48 0.427% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HN ASP- 90 - HN LYS+ 69 25.06 +/- 1.97 0.112% * 0.0946% (0.93 1.00 0.02 0.02) = 0.000% HN THR 111 - HN LYS+ 69 45.11 +/-13.90 0.071% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HN SER 103 - HN LYS+ 69 29.43 +/- 7.01 0.110% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.72, support = 7.94, residual support = 11.8: HN LEU 71 - HN LYS+ 69 3.64 +/- 0.33 59.687% * 70.7647% (0.83 7.64 11.23) = 80.885% kept HN GLY 25 - HN LYS+ 69 4.52 +/- 0.55 35.115% * 28.4016% (0.27 9.21 14.26) = 19.099% kept HN THR 2 - HN LYS+ 69 10.89 +/- 1.00 2.388% * 0.2141% (0.95 0.02 0.02) = 0.010% HN GLU- 8 - HN LYS+ 69 14.02 +/- 0.71 1.061% * 0.1346% (0.60 0.02 0.02) = 0.003% HN ASP- 54 - HN LYS+ 69 15.62 +/- 2.83 1.085% * 0.0685% (0.30 0.02 0.02) = 0.001% HN LYS+ 119 - HN LYS+ 69 66.20 +/-18.08 0.369% * 0.1990% (0.89 0.02 0.02) = 0.001% HN THR 106 - HN LYS+ 69 33.50 +/-10.50 0.296% * 0.2175% (0.97 0.02 0.02) = 0.001% Distance limit 4.62 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 = 10.0, residual support = 33.0: T HN SER 67 - HN LYS+ 69 4.51 +/- 0.40 96.547% * 99.8996% (0.99 10.00 10.04 33.02) = 99.998% kept HN ALA 81 - HN LYS+ 69 16.39 +/- 1.06 2.237% * 0.0868% (0.86 1.00 0.02 0.02) = 0.002% HN VAL 84 - HN LYS+ 69 19.77 +/- 0.95 1.216% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.02 A, kept. Peak 1644 (8.69, 8.49, 117.89 ppm): 3 chemical-shift based assignments, quality = 0.937, support = 9.05, residual support = 41.9: HN SER 67 - HN LEU 68 4.49 +/- 0.13 95.644% * 99.7785% (0.94 9.05 41.87) = 99.994% kept HN ALA 81 - HN LEU 68 14.98 +/- 1.38 2.791% * 0.1916% (0.81 0.02 0.02) = 0.006% HN VAL 84 - HN LEU 68 17.86 +/- 0.94 1.565% * 0.0299% (0.13 0.02 0.02) = 0.000% Distance limit 5.10 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 = 0.768, support = 0.02, residual support = 0.02: T HN GLN 56 - HN ASP- 75 12.33 +/- 1.56 23.259% * 68.1322% (0.79 10.00 0.02 0.02) = 85.412% kept HN LEU 28 - HN ASP- 75 14.82 +/- 1.34 13.283% * 7.7161% (0.89 1.00 0.02 0.02) = 5.524% kept HN MET 102 - HN ASP- 75 29.05 +/- 9.17 9.481% * 5.2767% (0.61 1.00 0.02 0.02) = 2.696% kept HN GLU- 3 - HN ASP- 75 10.70 +/- 0.85 34.236% * 1.4285% (0.17 1.00 0.02 0.02) = 2.636% kept HN VAL 39 - HN ASP- 75 21.01 +/- 1.18 4.610% * 7.9954% (0.93 1.00 0.02 0.02) = 1.987% kept HN ASP- 83 - HN ASP- 75 22.25 +/- 0.71 3.742% * 2.7824% (0.32 1.00 0.02 0.02) = 0.561% kept HN GLU- 101 - HN ASP- 75 29.15 +/- 7.86 3.690% * 2.7824% (0.32 1.00 0.02 0.02) = 0.553% kept HN SER 103 - HN ASP- 75 30.83 +/- 9.39 5.794% * 1.1039% (0.13 1.00 0.02 0.02) = 0.345% kept HN ASP- 112 - HN ASP- 75 49.63 +/-15.93 1.904% * 2.7824% (0.32 1.00 0.02 0.02) = 0.285% kept Distance limit 5.39 A violated in 19 structures by 4.05 A, eliminated. Peak unassigned. Peak 1646 (5.40, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.871, support = 5.38, residual support = 14.7: HA TYR 5 - HN GLY 76 4.32 +/- 0.71 79.253% * 99.7448% (0.87 5.38 14.75) = 99.933% kept HA LYS+ 21 - HN GLY 76 6.99 +/- 0.54 20.747% * 0.2552% (0.60 0.02 0.02) = 0.067% 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 = 3.89, residual support = 17.2: HA ASP- 6 - HN GLY 76 4.93 +/- 0.53 96.480% * 98.9449% (0.17 3.90 17.16) = 99.961% kept HA PHE 16 - HN GLY 76 15.76 +/- 1.26 3.520% * 1.0551% (0.36 0.02 0.02) = 0.039% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1648 (8.12, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.87, support = 4.38, residual support = 4.31: HN GLU- 8 - HN GLY 76 6.67 +/- 0.61 58.340% * 98.3172% (0.87 4.38 4.31) = 99.809% kept HN GLY 25 - HN GLY 76 11.57 +/- 0.68 12.702% * 0.3599% (0.70 0.02 0.02) = 0.080% HN THR 2 - HN GLY 76 15.64 +/- 0.77 5.158% * 0.3599% (0.70 0.02 0.02) = 0.032% HN THR 106 - HN GLY 76 34.64 +/-12.34 6.763% * 0.2365% (0.46 0.02 0.02) = 0.028% HN TYR 100 - HN GLY 76 27.01 +/- 7.70 7.273% * 0.1848% (0.36 0.02 0.02) = 0.023% HN LEU 71 - HN GLY 76 12.89 +/- 0.80 8.869% * 0.1387% (0.27 0.02 0.02) = 0.021% HN LYS+ 119 - HN GLY 76 67.68 +/-18.40 0.896% * 0.4031% (0.78 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 8 structures by 1.17 A, kept. Peak 1649 (8.12, 7.61, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.92, support = 5.23, residual support = 5.14: HN GLU- 8 - HN TYR 77 6.28 +/- 0.78 65.592% * 98.6561% (0.92 5.24 5.15) = 99.862% kept HN GLY 25 - HN TYR 77 11.94 +/- 0.64 11.334% * 0.4000% (0.98 0.02 0.02) = 0.070% HN TYR 100 - HN TYR 77 26.44 +/- 7.43 7.580% * 0.2803% (0.69 0.02 0.02) = 0.033% HN THR 106 - HN TYR 77 34.23 +/-12.37 9.161% * 0.1135% (0.28 0.02 0.02) = 0.016% HN THR 2 - HN TYR 77 16.77 +/- 0.63 4.204% * 0.2147% (0.52 0.02 0.02) = 0.014% HN LYS+ 119 - HN TYR 77 67.34 +/-18.18 0.849% * 0.2640% (0.65 0.02 0.02) = 0.003% HN ALA 116 - HN TYR 77 59.72 +/-17.10 1.281% * 0.0715% (0.17 0.02 0.02) = 0.001% Distance limit 5.08 A violated in 7 structures by 1.20 A, kept. Peak 1650 (4.89, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.941, support = 0.02, residual support = 0.02: HA GLU- 60 - HN TYR 77 13.08 +/- 1.48 77.041% * 81.6578% (0.99 0.02 0.02) = 93.726% kept HA ASP- 83 - HN TYR 77 20.04 +/- 0.67 22.959% * 18.3422% (0.22 0.02 0.02) = 6.274% kept Distance limit 5.10 A violated in 20 structures by 7.78 A, eliminated. Peak unassigned. Peak 1651 (4.89, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 0.02, residual support = 0.02: HA GLU- 60 - HN ARG+ 78 10.87 +/- 1.16 38.395% * 57.2600% (0.55 0.02 0.02) = 70.855% kept HA ASP- 54 - HN ARG+ 78 9.51 +/- 1.38 52.811% * 12.0057% (0.12 0.02 0.02) = 20.434% kept HA ASP- 83 - HN ARG+ 78 17.64 +/- 0.45 8.794% * 30.7343% (0.30 0.02 0.02) = 8.711% kept Distance limit 5.50 A violated in 20 structures by 3.24 A, eliminated. Peak unassigned. Peak 1652 (6.70, 8.80, 119.90 ppm): 2 chemical-shift based assignments, quality = 0.147, support = 4.85, residual support = 52.1: QD PHE 51 - HN ARG+ 78 4.74 +/- 0.68 83.490% * 99.1082% (0.15 4.86 52.15) = 99.822% kept QD TYR 5 - HN ARG+ 78 8.61 +/- 0.46 16.510% * 0.8918% (0.32 0.02 0.45) = 0.178% kept Distance limit 5.38 A violated in 0 structures by 0.02 A, kept. Peak 1653 (9.18, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.591, support = 6.2, residual support = 79.1: T HN ILE 79 - HN ARG+ 78 4.39 +/- 0.12 100.000% *100.0000% (0.59 10.00 6.20 79.09) = 100.000% kept Distance limit 5.17 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 = 6.2, residual support = 79.1: T HN ARG+ 78 - HN ILE 79 4.39 +/- 0.12 96.320% * 99.9051% (0.68 10.00 6.20 79.09) = 99.996% kept HN THR 62 - HN ILE 79 13.92 +/- 1.54 3.680% * 0.0949% (0.65 1.00 0.02 0.02) = 0.004% 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 = 0.571, support = 3.98, residual support = 10.7: HN GLU- 8 - HN ARG+ 78 5.80 +/- 1.18 52.622% * 97.6238% (0.57 3.98 10.75) = 99.809% kept HN THR 106 - HN ARG+ 78 33.50 +/-11.99 6.299% * 0.4523% (0.53 0.02 0.02) = 0.055% HN LEU 71 - HN ARG+ 78 12.46 +/- 1.22 7.555% * 0.3198% (0.37 0.02 0.02) = 0.047% HN ASP- 54 - HN ARG+ 78 7.92 +/- 1.08 23.020% * 0.0765% (0.09 0.02 0.02) = 0.034% HN GLY 25 - HN ARG+ 78 14.52 +/- 1.09 4.607% * 0.2972% (0.35 0.02 0.02) = 0.027% HN THR 2 - HN ARG+ 78 20.54 +/- 0.68 1.585% * 0.5537% (0.65 0.02 0.02) = 0.017% HN TYR 100 - HN ARG+ 78 25.13 +/- 6.98 4.109% * 0.1118% (0.13 0.02 0.02) = 0.009% HN LYS+ 119 - HN ARG+ 78 66.77 +/-17.08 0.202% * 0.5649% (0.66 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 2 structures by 0.55 A, kept. Peak 1656 (7.30, 8.69, 131.78 ppm): 4 chemical-shift based assignments, quality = 0.676, support = 4.64, residual support = 48.4: HE1 HIS 80 - HN ALA 81 5.15 +/- 0.85 50.363% * 94.3819% (0.68 4.74 49.52) = 97.737% kept HN THR 14 - HN ALA 81 6.42 +/- 0.94 31.819% * 1.8055% (0.49 0.13 0.02) = 1.181% kept QE PHE 91 - HN ALA 81 10.49 +/- 3.13 14.025% * 3.7281% (0.26 0.49 0.02) = 1.075% kept HN ASP- 63 - HN ALA 81 13.01 +/- 1.06 3.793% * 0.0846% (0.15 0.02 0.02) = 0.007% Distance limit 5.43 A violated in 0 structures by 0.03 A, kept. Peak 1657 (4.94, 8.62, 118.62 ppm): 3 chemical-shift based assignments, quality = 0.574, support = 6.14, residual support = 15.4: HA ILE 48 - HN VAL 82 5.15 +/- 0.74 88.251% * 99.4601% (0.57 6.14 15.37) = 99.957% kept HA GLU- 19 - HN VAL 82 13.81 +/- 1.66 8.231% * 0.4007% (0.71 0.02 0.02) = 0.038% HA ASP- 6 - HN VAL 82 16.19 +/- 0.81 3.518% * 0.1391% (0.25 0.02 0.02) = 0.006% Distance limit 4.33 A violated in 5 structures by 0.84 A, kept. Peak 1658 (6.70, 8.37, 123.75 ppm): 2 chemical-shift based assignments, quality = 0.432, support = 6.0, residual support = 72.5: QD TYR 5 - HN VAL 4 5.16 +/- 0.30 97.132% * 99.8477% (0.43 6.00 72.55) = 99.995% kept QD PHE 51 - HN VAL 4 16.88 +/- 0.59 2.868% * 0.1523% (0.20 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.02 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 = 4.41, residual support = 25.6: HN VAL 82 - HN ASP- 83 4.45 +/- 0.10 89.504% * 94.2590% (0.79 1.00 4.43 25.69) = 99.678% kept T HN LEU 61 - HN ASP- 83 11.88 +/- 1.43 5.463% * 4.7376% (0.88 10.00 0.02 0.02) = 0.306% kept HN LEU 57 - HN ASP- 83 16.10 +/- 1.90 2.229% * 0.3966% (0.74 1.00 0.02 0.02) = 0.010% HN GLU- 19 - HN ASP- 83 15.54 +/- 1.94 2.471% * 0.1320% (0.25 1.00 0.02 0.02) = 0.004% HN MET 1 - HN ASP- 83 29.04 +/- 1.61 0.333% * 0.4748% (0.88 1.00 0.02 0.02) = 0.002% Distance limit 4.68 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 = 0.67, support = 3.84, residual support = 8.34: T HN GLY 86 - HN VAL 84 4.15 +/- 0.31 52.331% * 84.1118% (0.67 10.00 3.85 9.00) = 89.291% kept HN GLY 87 - HN VAL 84 4.96 +/- 0.86 35.741% * 14.7174% (0.64 1.00 3.68 2.88) = 10.671% kept T HN GLY 64 - HN VAL 84 13.54 +/- 1.59 1.673% * 0.8411% (0.67 10.00 0.02 0.02) = 0.029% HN ASP- 93 - HN VAL 84 12.23 +/- 3.70 4.701% * 0.0340% (0.27 1.00 0.02 0.02) = 0.003% HN LEU 31 - HN VAL 84 13.41 +/- 0.93 1.682% * 0.0881% (0.71 1.00 0.02 0.02) = 0.003% HN MET 96 - HN VAL 84 15.59 +/- 4.29 1.941% * 0.0493% (0.40 1.00 0.02 0.02) = 0.002% HN LYS+ 99 - HN VAL 84 16.28 +/- 4.13 1.604% * 0.0413% (0.33 1.00 0.02 0.02) = 0.001% HN GLY 108 - HN VAL 84 32.29 +/- 8.63 0.257% * 0.0413% (0.33 1.00 0.02 0.02) = 0.000% HN ARG+ 115 - HN VAL 84 50.58 +/-11.27 0.069% * 0.0756% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 5.06 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 = 0.858, support = 6.44, residual support = 57.5: HA SER 45 - HN VAL 84 3.67 +/- 0.62 69.388% * 85.2432% (0.86 6.53 58.42) = 98.431% kept HB THR 10 - HN VAL 84 8.89 +/- 1.75 9.789% * 5.6537% (0.50 0.75 2.12) = 0.921% kept HA THR 41 - HN VAL 84 11.03 +/- 1.39 4.393% * 6.4600% (0.57 0.75 1.46) = 0.472% kept HB THR 11 - HN VAL 84 9.43 +/- 1.18 5.224% * 1.6551% (0.22 0.50 0.02) = 0.144% kept HA PHE 91 - HN VAL 84 10.55 +/- 2.05 4.440% * 0.2639% (0.87 0.02 0.53) = 0.020% HA TYR 100 - HN VAL 84 18.20 +/- 5.36 1.104% * 0.2224% (0.74 0.02 0.02) = 0.004% HA LYS+ 20 - HN VAL 84 16.97 +/- 2.20 0.801% * 0.2570% (0.85 0.02 0.02) = 0.003% HA ASP- 93 - HN VAL 84 12.33 +/- 3.99 4.418% * 0.0411% (0.14 0.02 0.02) = 0.003% HA PRO 23 - HN VAL 84 20.62 +/- 1.09 0.443% * 0.2035% (0.67 0.02 0.02) = 0.001% Distance limit 4.93 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 = 0.339, support = 5.68, residual support = 32.1: HA SER 45 - HN THR 85 3.46 +/- 0.94 65.324% * 86.7080% (0.34 5.74 32.49) = 98.854% kept HA THR 41 - HN THR 85 10.99 +/- 1.58 5.624% * 9.4963% (0.65 0.33 0.02) = 0.932% kept HA ASP- 93 - HN THR 85 12.49 +/- 4.86 5.276% * 0.6040% (0.67 0.02 0.02) = 0.056% HA MET 96 - HN THR 85 16.42 +/- 5.77 4.547% * 0.5393% (0.60 0.02 0.02) = 0.043% HB THR 11 - HN THR 85 11.11 +/- 1.49 3.104% * 0.6602% (0.74 0.02 0.02) = 0.036% HA ASP- 90 - HN THR 85 10.51 +/- 2.74 6.498% * 0.2769% (0.31 0.02 0.02) = 0.031% HA PHE 91 - HN THR 85 10.98 +/- 2.58 4.364% * 0.2769% (0.31 0.02 0.02) = 0.021% HA THR 14 - HN THR 85 13.21 +/- 1.20 1.802% * 0.4085% (0.46 0.02 0.02) = 0.013% HA THR 62 - HN THR 85 12.07 +/- 2.15 2.581% * 0.1873% (0.21 0.02 0.02) = 0.008% HA LYS+ 20 - HN THR 85 19.00 +/- 2.28 0.561% * 0.3278% (0.37 0.02 0.02) = 0.003% HA PRO 23 - HN THR 85 22.79 +/- 1.05 0.319% * 0.5147% (0.57 0.02 0.02) = 0.003% 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 = 54.9: HA ASN 88 - HD21 ASN 88 4.01 +/- 0.73 88.913% * 97.0960% (0.54 3.31 54.95) = 99.941% kept HA MET 18 - HD21 ASN 88 16.39 +/- 2.83 1.960% * 0.9143% (0.84 0.02 0.02) = 0.021% HA ASP- 63 - HD21 ASN 88 18.59 +/- 3.34 3.047% * 0.4705% (0.43 0.02 0.02) = 0.017% HA LEU 61 - HD21 ASN 88 15.43 +/- 3.28 4.126% * 0.2152% (0.20 0.02 0.02) = 0.010% HA SER 27 - HD21 ASN 88 21.13 +/- 2.20 0.771% * 0.9580% (0.87 0.02 0.02) = 0.009% HA SER 67 - HD21 ASN 88 23.20 +/- 2.59 0.554% * 0.2152% (0.20 0.02 0.02) = 0.001% HA ASP- 52 - HD21 ASN 88 22.14 +/- 2.21 0.629% * 0.1308% (0.12 0.02 0.02) = 0.001% Distance limit 4.97 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 13.90 +/- 2.10 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 5.25 A violated in 20 structures by 8.65 A, eliminated. Peak unassigned. Peak 1666 (4.49, 7.62, 112.95 ppm): 8 chemical-shift based assignments, quality = 0.839, support = 1.88, residual support = 9.5: HA ALA 13 - HD21 ASN 88 6.82 +/- 3.37 30.546% * 81.5444% (0.87 2.00 10.21) = 92.812% kept HA THR 14 - HD21 ASN 88 9.52 +/- 3.08 10.231% * 11.1761% (0.57 0.42 0.21) = 4.261% kept HB THR 11 - HD21 ASN 88 8.79 +/- 2.60 17.650% * 2.5197% (0.20 0.27 0.02) = 1.657% kept HA ASP- 90 - HD21 ASN 88 7.51 +/- 1.35 20.530% * 0.6949% (0.74 0.02 1.84) = 0.532% kept HA ASP- 44 - HD21 ASN 88 12.26 +/- 1.76 3.742% * 2.6212% (0.61 0.09 0.02) = 0.365% kept HA THR 62 - HD21 ASN 88 15.43 +/- 3.73 9.653% * 0.7870% (0.84 0.02 0.02) = 0.283% kept HA ASP- 93 - HD21 ASN 88 13.02 +/- 2.78 4.948% * 0.2838% (0.30 0.02 0.02) = 0.052% HA MET 96 - HD21 ASN 88 17.63 +/- 4.48 2.700% * 0.3730% (0.40 0.02 0.02) = 0.038% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 1667 (4.49, 6.92, 112.94 ppm): 8 chemical-shift based assignments, quality = 0.82, support = 2.98, residual support = 8.52: HA ALA 13 - HD22 ASN 88 6.60 +/- 3.53 28.912% * 71.5478% (0.88 3.45 10.21) = 82.031% kept HA ASP- 90 - HD22 ASN 88 7.71 +/- 1.67 19.185% * 9.5206% (0.75 0.54 1.84) = 7.243% kept HA THR 14 - HD22 ASN 88 9.00 +/- 3.33 11.777% * 11.2812% (0.58 0.82 0.21) = 5.268% kept HB THR 11 - HD22 ASN 88 8.20 +/- 2.86 19.816% * 6.6247% (0.20 1.41 0.02) = 5.206% kept HA THR 62 - HD22 ASN 88 15.24 +/- 4.11 10.012% * 0.4006% (0.85 0.02 0.02) = 0.159% kept HA ASP- 44 - HD22 ASN 88 11.89 +/- 2.28 5.290% * 0.2909% (0.62 0.02 0.02) = 0.061% HA ASP- 93 - HD22 ASN 88 13.01 +/- 2.43 3.308% * 0.1444% (0.31 0.02 0.02) = 0.019% HA MET 96 - HD22 ASN 88 17.53 +/- 4.03 1.699% * 0.1898% (0.40 0.02 0.02) = 0.013% Distance limit 5.45 A violated in 0 structures by 0.02 A, kept. Peak 1668 (4.68, 6.92, 112.94 ppm): 7 chemical-shift based assignments, quality = 0.545, support = 3.31, residual support = 54.9: HA ASN 88 - HD22 ASN 88 4.71 +/- 0.60 78.448% * 97.0960% (0.55 3.31 54.95) = 99.875% kept HA ASP- 63 - HD22 ASN 88 18.33 +/- 3.79 7.470% * 0.4705% (0.44 0.02 0.02) = 0.046% HA MET 18 - HD22 ASN 88 15.63 +/- 2.90 2.919% * 0.9143% (0.85 0.02 0.02) = 0.035% HA LEU 61 - HD22 ASN 88 15.23 +/- 3.42 7.899% * 0.2152% (0.20 0.02 0.02) = 0.022% HA SER 27 - HD22 ASN 88 20.57 +/- 2.55 1.343% * 0.9580% (0.89 0.02 0.02) = 0.017% HA SER 67 - HD22 ASN 88 22.63 +/- 2.74 0.947% * 0.2152% (0.20 0.02 0.02) = 0.003% HA ASP- 52 - HD22 ASN 88 21.74 +/- 2.23 0.975% * 0.1308% (0.12 0.02 0.02) = 0.002% 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 13.61 +/- 2.26 100.000% *100.0000% (0.81 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 8.11 A, eliminated. Peak unassigned. Peak 1670 (4.81, 8.34, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.599, support = 0.02, residual support = 10.2: HA ASN 12 - HN ASN 88 6.56 +/- 1.99 82.268% * 18.2426% (0.22 0.02 19.95) = 50.866% kept HA GLN 49 - HN ASN 88 13.66 +/- 1.49 17.732% * 81.7574% (0.99 0.02 0.02) = 49.134% kept Distance limit 3.86 A violated in 15 structures by 2.66 A, eliminated. Peak unassigned. Peak 1671 (6.91, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.758, support = 3.63, residual support = 54.9: HD22 ASN 88 - HN ASN 88 3.70 +/- 0.88 96.925% * 99.2434% (0.76 3.63 54.95) = 99.988% kept HN GLY 59 - HN ASN 88 16.84 +/- 1.83 1.490% * 0.5974% (0.83 0.02 0.02) = 0.009% QD TYR 22 - HN ASN 88 16.97 +/- 1.41 1.585% * 0.1592% (0.22 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1672 (7.16, 8.34, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.521, support = 0.161, residual support = 0.161: QD PHE 91 - HN ASN 88 6.85 +/- 1.79 99.739% * 81.4355% (0.52 0.16 0.16) = 99.940% kept HH2 TRP 117 - HN ASN 88 58.51 +/-11.70 0.261% * 18.5645% (0.96 0.02 0.02) = 0.060% Distance limit 5.50 A violated in 11 structures by 1.68 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 1673 (8.27, 8.48, 121.48 ppm): 10 chemical-shift based assignments, quality = 0.152, support = 4.61, residual support = 16.0: T HN ASP- 90 - HN GLU- 89 2.90 +/- 0.46 94.360% * 97.4741% (0.15 10.00 4.61 16.02) = 99.992% kept T HN ASP- 70 - HN GLU- 89 25.61 +/- 1.80 0.192% * 1.4934% (0.23 10.00 0.02 0.02) = 0.003% T HN ASP- 70 - HN ASP- 15 25.03 +/- 1.84 0.195% * 0.5352% (0.08 10.00 0.02 0.02) = 0.001% HN SER 103 - HN GLU- 89 21.76 +/- 7.67 0.621% * 0.1406% (0.22 1.00 0.02 0.02) = 0.001% HN ASP- 90 - HN ASP- 15 13.33 +/- 3.03 2.156% * 0.0349% (0.05 1.00 0.02 0.02) = 0.001% HN ASP- 55 - HN GLU- 89 22.13 +/- 2.64 0.284% * 0.1662% (0.26 1.00 0.02 0.02) = 0.001% HN SER 103 - HN ASP- 15 25.43 +/- 7.89 0.803% * 0.0504% (0.08 1.00 0.02 0.02) = 0.000% HN ASP- 55 - HN ASP- 15 19.18 +/- 2.70 0.531% * 0.0595% (0.09 1.00 0.02 0.02) = 0.000% HN ASP- 52 - HN GLU- 89 20.50 +/- 1.97 0.336% * 0.0335% (0.05 1.00 0.02 0.02) = 0.000% HN ASP- 52 - HN ASP- 15 18.49 +/- 1.89 0.522% * 0.0120% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.423, support = 4.26, residual support = 52.3: O HA TYR 100 - HN TYR 100 2.59 +/- 0.25 90.529% * 99.0662% (0.42 10.0 4.26 52.27) = 99.992% kept HA PHE 91 - HN TYR 100 15.66 +/- 5.69 4.111% * 0.0835% (0.36 1.0 0.02 0.02) = 0.004% HA SER 45 - HN TYR 100 18.11 +/- 5.77 1.085% * 0.0800% (0.34 1.0 0.02 0.02) = 0.001% HA LYS+ 20 - HN TYR 100 22.92 +/- 8.34 0.931% * 0.0764% (0.33 1.0 0.02 0.02) = 0.001% HA PHE 91 - HN TYR 107 27.90 +/- 8.31 0.634% * 0.0861% (0.37 1.0 0.02 0.02) = 0.001% HA THR 41 - HN TYR 100 19.32 +/- 7.52 1.379% * 0.0375% (0.16 1.0 0.02 0.02) = 0.001% HB THR 10 - HN TYR 100 20.83 +/- 4.97 0.300% * 0.0835% (0.36 1.0 0.02 0.02) = 0.000% HA TYR 100 - HN TYR 107 20.10 +/- 2.40 0.221% * 0.1021% (0.44 1.0 0.02 0.02) = 0.000% HB THR 10 - HN TYR 107 32.72 +/- 9.36 0.178% * 0.0861% (0.37 1.0 0.02 0.02) = 0.000% HA SER 45 - HN TYR 107 29.72 +/- 8.17 0.135% * 0.0825% (0.35 1.0 0.02 0.02) = 0.000% HA LYS+ 20 - HN TYR 107 34.16 +/-10.39 0.105% * 0.0787% (0.34 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN TYR 100 26.56 +/- 6.64 0.154% * 0.0487% (0.21 1.0 0.02 0.02) = 0.000% HA THR 41 - HN TYR 107 30.64 +/- 9.34 0.144% * 0.0387% (0.17 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN TYR 107 36.02 +/-11.06 0.094% * 0.0501% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 4.55 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 = 0.0665, support = 0.02, residual support = 0.02: HA GLN 49 - HN TYR 100 21.58 +/- 4.63 70.845% * 49.2433% (0.07 0.02 0.02) = 70.215% kept HA GLN 49 - HN TYR 107 33.01 +/- 9.69 29.155% * 50.7567% (0.07 0.02 0.02) = 29.785% kept Distance limit 5.50 A violated in 20 structures by 15.08 A, eliminated. Peak unassigned. Peak 1677 (7.04, 8.14, 121.54 ppm): 4 chemical-shift based assignments, quality = 0.242, support = 4.38, residual support = 52.3: QD TYR 100 - HN TYR 100 3.26 +/- 0.45 96.772% * 99.0824% (0.24 4.38 52.27) = 99.990% kept QD TYR 100 - HN TYR 107 18.35 +/- 2.49 0.878% * 0.4664% (0.25 0.02 0.02) = 0.004% HD22 ASN 29 - HN TYR 107 32.34 +/- 9.33 1.489% * 0.2290% (0.12 0.02 0.02) = 0.004% HD22 ASN 29 - HN TYR 100 22.67 +/- 6.29 0.861% * 0.2222% (0.12 0.02 0.02) = 0.002% 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 = 3.18, residual support = 12.1: T HN THR 106 - HN ASP- 105 3.72 +/- 0.18 95.663% * 98.9478% (0.36 10.00 3.18 12.12) = 99.996% kept T HN THR 2 - HN ASP- 105 37.29 +/-10.67 0.238% * 0.7596% (0.28 10.00 0.02 0.02) = 0.002% HN ASP- 54 - HN ASP- 105 35.32 +/-12.10 1.576% * 0.0634% (0.23 1.00 0.02 0.02) = 0.001% HN LEU 71 - HN ASP- 105 31.62 +/- 8.98 0.526% * 0.1044% (0.38 1.00 0.02 0.02) = 0.001% HN GLU- 8 - HN ASP- 105 30.37 +/- 9.57 1.100% * 0.0323% (0.12 1.00 0.02 0.02) = 0.000% HN ASP- 30 - HN ASP- 105 28.27 +/- 7.42 0.813% * 0.0291% (0.11 1.00 0.02 0.02) = 0.000% HN LYS+ 119 - HN ASP- 105 43.01 +/- 5.27 0.082% * 0.0634% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.12 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 = 0.433, support = 0.02, residual support = 0.02: HE1 HIS 80 - HN GLY 108 35.05 +/-10.05 19.347% * 43.1050% (0.63 0.02 0.02) = 35.957% kept HN THR 14 - HN GLY 108 34.65 +/- 8.63 22.008% * 31.2312% (0.45 0.02 0.02) = 29.635% kept QE PHE 91 - HN GLY 108 28.90 +/- 8.50 35.517% * 16.5046% (0.24 0.02 0.02) = 25.275% kept HN ASP- 63 - HN GLY 108 35.18 +/- 9.98 23.127% * 9.1591% (0.13 0.02 0.02) = 9.133% kept Distance limit 5.50 A violated in 19 structures by 19.07 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 = 18.7: QD TYR 107 - HN GLY 108 2.93 +/- 0.66 100.000% *100.0000% (0.42 4.31 18.66) = 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 = 4.19: T HN LYS+ 109 - HN ARG+ 110 4.36 +/- 0.08 85.487% * 97.3805% (0.67 10.00 1.60 4.19) = 99.966% kept T HN ALA 24 - HN LEU 50 14.02 +/- 1.38 2.912% * 0.4144% (0.23 10.00 0.02 0.02) = 0.014% T HN ALA 24 - HN ARG+ 110 42.88 +/-14.27 0.512% * 1.5887% (0.88 10.00 0.02 0.02) = 0.010% T HN LYS+ 109 - HN LEU 50 38.24 +/-11.91 1.009% * 0.3174% (0.18 10.00 0.02 0.02) = 0.004% HN ALA 65 - HN LEU 50 12.01 +/- 1.68 5.364% * 0.0461% (0.26 1.00 0.02 0.02) = 0.003% HN ALA 65 - HN ARG+ 110 39.93 +/-11.64 1.040% * 0.1768% (0.98 1.00 0.02 0.02) = 0.002% HD21 ASN 12 - HN LEU 50 13.22 +/- 1.16 3.424% * 0.0158% (0.09 1.00 0.02 0.02) = 0.001% HD21 ASN 12 - HN ARG+ 110 37.31 +/- 8.57 0.252% * 0.0604% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 5.01 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 = 0.22, support = 0.02, residual support = 5.06: HE1 HIS 80 - HN LEU 50 9.09 +/- 1.20 61.935% * 5.5786% (0.11 0.02 11.64) = 43.355% kept HN THR 14 - HN LEU 50 14.16 +/- 1.01 18.459% * 11.3343% (0.21 0.02 0.02) = 26.252% kept HN THR 41 - HN ARG+ 110 37.59 +/-10.84 8.307% * 14.4660% (0.27 0.02 0.02) = 15.078% kept HN THR 14 - HN ARG+ 110 39.29 +/- 9.33 1.280% * 43.4584% (0.82 0.02 0.02) = 6.981% kept HE1 HIS 80 - HN ARG+ 110 39.69 +/-10.81 1.625% * 21.3898% (0.40 0.02 0.02) = 4.361% kept HN THR 41 - HN LEU 50 18.25 +/- 0.84 8.394% * 3.7728% (0.07 0.02 0.02) = 3.974% kept Distance limit 5.32 A violated in 19 structures by 3.57 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 = 4.04, residual support = 46.5: O HA ASP- 30 - HN ASP- 30 2.86 +/- 0.03 88.455% * 98.0901% (0.19 10.0 4.04 46.53) = 99.986% kept HA ARG+ 110 - HN VAL 114 12.82 +/- 1.12 1.110% * 0.2725% (0.53 1.0 0.02 0.02) = 0.003% HA LYS+ 58 - HN VAL 114 53.09 +/-16.44 1.173% * 0.2538% (0.50 1.0 0.02 0.02) = 0.003% HA GLN 56 - HN VAL 114 53.81 +/-16.78 0.896% * 0.1032% (0.20 1.0 0.02 0.02) = 0.001% HA ASP- 70 - HN ASP- 30 12.93 +/- 0.50 0.978% * 0.0930% (0.18 1.0 0.02 0.02) = 0.001% HA VAL 4 - HN ASP- 30 12.25 +/- 0.93 1.235% * 0.0629% (0.12 1.0 0.02 0.02) = 0.001% HB2 SER 67 - HN ASP- 30 9.51 +/- 1.11 3.010% * 0.0231% (0.05 1.0 0.02 0.02) = 0.001% HA ASP- 70 - HN VAL 114 53.72 +/-16.60 0.278% * 0.2466% (0.48 1.0 0.02 0.02) = 0.001% HA LYS+ 58 - HN ASP- 30 16.85 +/- 2.32 0.532% * 0.0957% (0.19 1.0 0.02 0.02) = 0.001% HA1 GLY 59 - HN ASP- 30 13.85 +/- 2.70 1.183% * 0.0354% (0.07 1.0 0.02 0.02) = 0.000% HA ARG+ 110 - HN ASP- 30 40.08 +/-11.31 0.310% * 0.1028% (0.20 1.0 0.02 0.02) = 0.000% HA1 GLY 59 - HN VAL 114 51.52 +/-14.88 0.337% * 0.0938% (0.18 1.0 0.02 0.02) = 0.000% HA ASP- 30 - HN VAL 114 49.44 +/-13.49 0.089% * 0.2601% (0.51 1.0 0.02 0.02) = 0.000% HA VAL 4 - HN VAL 114 53.66 +/-16.00 0.077% * 0.1668% (0.33 1.0 0.02 0.02) = 0.000% HA GLN 56 - HN ASP- 30 20.94 +/- 1.28 0.234% * 0.0389% (0.08 1.0 0.02 0.02) = 0.000% HB2 SER 67 - HN VAL 114 53.05 +/-15.58 0.103% * 0.0612% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.836, support = 1.91, residual support = 22.1: HB3 MET 46 - HN THR 10 7.64 +/- 2.32 23.428% * 61.9573% (0.90 2.60 35.86) = 58.047% kept HG LEU 35 - HN THR 10 7.03 +/- 3.52 32.115% * 19.5341% (0.75 0.99 3.08) = 25.087% kept HB2 LEU 35 - HN THR 10 7.59 +/- 3.36 23.179% * 18.0598% (0.75 0.91 3.08) = 16.740% kept HB2 LEU 50 - HN THR 10 10.37 +/- 1.68 11.876% * 0.1289% (0.24 0.02 0.12) = 0.061% HG2 LYS+ 32 - HN THR 10 11.08 +/- 3.44 7.909% * 0.1763% (0.33 0.02 1.84) = 0.056% QB GLU- 3 - HN THR 10 18.41 +/- 0.96 1.493% * 0.1437% (0.27 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 1 structures by 0.48 A, kept. Peak 1690 (2.59, 9.47, 119.43 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 3.05, residual support = 22.4: HB3 HIS 80 - HN THR 10 6.28 +/- 2.03 37.777% * 54.8555% (0.97 2.53 19.90) = 57.369% kept QG MET 18 - HN THR 10 6.10 +/- 1.30 35.564% * 43.0536% (0.51 3.76 25.86) = 42.388% kept HB3 TYR 5 - HN THR 10 12.65 +/- 0.96 5.830% * 0.4114% (0.92 0.02 0.02) = 0.066% QB ASN 29 - HN THR 10 14.12 +/- 2.89 8.509% * 0.2638% (0.59 0.02 0.02) = 0.062% HB3 ASP- 6 - HN THR 10 13.09 +/- 0.71 4.403% * 0.2988% (0.67 0.02 0.02) = 0.036% QE LYS+ 99 - HN THR 10 18.36 +/- 5.63 3.490% * 0.2814% (0.63 0.02 0.02) = 0.027% HB3 ASP- 93 - HN THR 10 16.94 +/- 3.32 2.208% * 0.4340% (0.97 0.02 0.02) = 0.027% HB3 ASP- 75 - HN THR 10 16.57 +/- 0.82 2.219% * 0.4015% (0.90 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 2 structures by 0.34 A, kept. Peak 1691 (1.34, 9.13, 124.51 ppm): 24 chemical-shift based assignments, quality = 0.739, support = 2.8, residual support = 21.1: HB2 LYS+ 20 - HN ILE 9 4.41 +/- 1.59 18.707% * 34.0780% (0.99 2.44 17.30) = 55.595% kept HG2 LYS+ 20 - HN ILE 9 4.64 +/- 1.39 16.390% * 7.2604% (0.41 1.26 17.30) = 10.378% kept HB3 LEU 35 - HN ILE 9 7.79 +/- 2.99 5.325% * 22.0856% (0.83 1.89 0.18) = 10.256% kept HG3 ARG+ 47 - HN ILE 48 4.22 +/- 1.05 17.214% * 6.3118% (0.06 7.11 55.19) = 9.475% kept QG2 THR 10 - HN ILE 9 6.12 +/- 0.53 5.668% * 16.4727% (0.29 4.01 51.84) = 8.142% kept HB3 LEU 7 - HN ILE 9 6.01 +/- 0.83 5.601% * 10.3457% (0.56 1.31 1.83) = 5.053% kept QG2 THR 10 - HN ILE 48 5.87 +/- 1.12 6.722% * 1.7094% (0.02 5.25 9.79) = 1.002% kept HB3 LYS+ 58 - HN ILE 48 10.48 +/- 1.11 1.249% * 0.2839% (0.05 0.42 0.14) = 0.031% HG3 ARG+ 47 - HN ILE 9 11.82 +/- 1.25 0.818% * 0.2240% (0.80 0.02 0.02) = 0.016% HB3 LEU 28 - HN ILE 9 14.78 +/- 1.98 0.432% * 0.2791% (0.99 0.02 0.02) = 0.011% HB3 LEU 28 - HN ILE 48 7.29 +/- 1.54 5.211% * 0.0221% (0.08 0.02 0.02) = 0.010% HB3 LYS+ 58 - HN ILE 9 13.11 +/- 1.45 0.620% * 0.1713% (0.61 0.02 0.02) = 0.009% HG3 LYS+ 58 - HN ILE 9 13.90 +/- 1.24 0.453% * 0.1362% (0.48 0.02 0.02) = 0.005% HG LEU 28 - HN ILE 9 12.89 +/- 2.36 0.765% * 0.0490% (0.17 0.02 0.02) = 0.003% HG LEU 28 - HN ILE 48 5.60 +/- 1.63 9.632% * 0.0039% (0.01 0.02 0.02) = 0.003% HB3 LEU 35 - HN ILE 48 9.30 +/- 1.81 1.721% * 0.0185% (0.07 0.02 0.02) = 0.003% QG LYS+ 109 - HN ILE 9 34.28 +/-10.83 0.139% * 0.2240% (0.80 0.02 0.02) = 0.003% HB2 LYS+ 20 - HN ILE 48 11.85 +/- 1.63 0.700% * 0.0221% (0.08 0.02 0.02) = 0.001% HB3 LEU 7 - HN ILE 48 11.34 +/- 1.15 0.882% * 0.0125% (0.04 0.02 0.02) = 0.001% HG3 LYS+ 58 - HN ILE 48 11.70 +/- 0.80 0.715% * 0.0108% (0.04 0.02 0.14) = 0.001% HG2 LYS+ 20 - HN ILE 48 11.74 +/- 2.17 0.756% * 0.0091% (0.03 0.02 0.02) = 0.001% QG LYS+ 120 - HN ILE 9 62.91 +/-13.94 0.023% * 0.2336% (0.83 0.02 0.02) = 0.000% QG LYS+ 109 - HN ILE 48 32.84 +/-10.06 0.232% * 0.0177% (0.06 0.02 0.02) = 0.000% QG LYS+ 120 - HN ILE 48 61.21 +/-13.16 0.025% * 0.0185% (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 = 0.753, support = 4.18, residual support = 22.0: HB3 LYS+ 20 - HN LEU 7 5.01 +/- 0.90 36.359% * 44.6384% (0.93 3.60 23.03) = 62.346% kept HG3 LYS+ 20 - HN LEU 7 5.59 +/- 0.95 27.964% * 30.4220% (0.40 5.76 23.03) = 32.680% kept QG2 THR 10 - HN LEU 7 10.38 +/- 0.56 4.081% * 18.0005% (0.84 1.61 0.02) = 2.822% kept HG3 ARG+ 78 - HN LEU 7 8.44 +/- 1.10 9.720% * 4.4849% (0.93 0.36 5.54) = 1.675% kept QG2 THR 11 - HN LEU 7 10.13 +/- 1.56 5.543% * 1.6528% (0.30 0.42 0.02) = 0.352% kept HB3 LEU 68 - HN LEU 7 8.88 +/- 0.63 6.826% * 0.2481% (0.93 0.02 0.02) = 0.065% QG2 THR 14 - HN LEU 7 11.63 +/- 1.97 2.985% * 0.2566% (0.97 0.02 0.02) = 0.029% QG2 THR 2 - HN LEU 7 11.90 +/- 0.46 2.635% * 0.2571% (0.97 0.02 0.02) = 0.026% HG3 LYS+ 32 - HN LEU 7 13.05 +/- 2.54 3.888% * 0.0397% (0.15 0.02 0.02) = 0.006% Distance limit 5.40 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 = 0.471, support = 3.15, residual support = 42.2: QD LYS+ 21 - HN ASP- 6 5.29 +/- 0.91 51.215% * 60.6981% (0.54 3.04 42.74) = 75.421% kept HB2 LYS+ 21 - HN ASP- 6 6.60 +/- 0.70 31.999% * 30.0453% (0.22 3.66 42.74) = 23.326% kept HG12 ILE 9 - HN ASP- 6 10.99 +/- 0.94 6.762% * 6.8641% (0.88 0.21 0.02) = 1.126% kept HB3 LYS+ 58 - HN ASP- 6 12.98 +/- 0.69 3.634% * 0.5639% (0.76 0.02 0.02) = 0.050% QD LYS+ 32 - HN ASP- 6 15.50 +/- 1.60 2.280% * 0.5503% (0.75 0.02 0.02) = 0.030% QG LYS+ 33 - HN ASP- 6 16.46 +/- 1.69 2.078% * 0.5035% (0.68 0.02 0.02) = 0.025% HB3 ARG+ 47 - HN ASP- 6 18.43 +/- 1.48 1.278% * 0.5715% (0.78 0.02 0.02) = 0.018% QD LYS+ 118 - HN ASP- 6 60.13 +/-17.17 0.752% * 0.2033% (0.28 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1694 (1.89, 8.37, 123.75 ppm): 11 chemical-shift based assignments, quality = 0.879, support = 5.76, residual support = 43.0: HG3 GLU- 3 - HN VAL 4 3.98 +/- 0.19 86.193% * 96.2236% (0.88 5.77 43.05) = 99.827% kept HB2 LYS+ 69 - HN VAL 4 9.62 +/- 0.94 6.579% * 1.9733% (0.27 0.38 0.02) = 0.156% kept HB3 LYS+ 33 - HN VAL 4 16.83 +/- 1.67 1.369% * 0.2574% (0.68 0.02 0.02) = 0.004% HB2 LYS+ 66 - HN VAL 4 16.59 +/- 0.50 1.202% * 0.1772% (0.47 0.02 0.02) = 0.003% QB GLU- 101 - HN VAL 4 26.80 +/- 7.34 0.640% * 0.3186% (0.84 0.02 0.02) = 0.002% HB VAL 39 - HN VAL 4 20.55 +/- 2.28 0.756% * 0.2574% (0.68 0.02 0.02) = 0.002% QB GLU- 98 - HN VAL 4 24.31 +/- 5.16 0.522% * 0.2043% (0.54 0.02 0.02) = 0.001% QB GLU- 89 - HN VAL 4 24.58 +/- 1.23 0.379% * 0.2813% (0.74 0.02 0.02) = 0.001% QB GLU- 60 - HN VAL 4 17.64 +/- 1.31 1.082% * 0.0936% (0.25 0.02 0.02) = 0.001% QB GLU- 94 - HN VAL 4 24.25 +/- 5.20 0.720% * 0.1385% (0.36 0.02 0.02) = 0.001% HB3 GLN 56 - HN VAL 4 21.99 +/- 1.53 0.559% * 0.0750% (0.20 0.02 0.02) = 0.001% Distance limit 4.16 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 = 0.73, support = 5.26, residual support = 41.3: HG2 GLU- 3 - HN VAL 4 4.13 +/- 0.15 62.443% * 68.5702% (0.74 5.53 43.05) = 94.008% kept HG2 PRO 23 - HN VAL 4 7.14 +/- 0.59 13.098% * 10.7628% (0.50 1.28 26.04) = 3.095% kept HB2 LEU 68 - HN VAL 4 8.59 +/- 0.65 7.473% * 9.8989% (0.57 1.03 0.02) = 1.624% kept HG LEU 68 - HN VAL 4 9.73 +/- 0.73 5.190% * 5.6210% (0.68 0.50 0.02) = 0.641% kept HB2 MET 26 - HN VAL 4 8.93 +/- 0.83 6.974% * 4.0105% (0.68 0.35 1.32) = 0.614% kept HG3 GLU- 19 - HN VAL 4 14.28 +/- 1.12 1.659% * 0.1921% (0.57 0.02 0.02) = 0.007% HG3 GLU- 36 - HN VAL 4 19.68 +/- 2.01 0.684% * 0.2810% (0.84 0.02 0.02) = 0.004% QG GLU- 89 - HN VAL 4 24.07 +/- 1.17 0.329% * 0.2270% (0.68 0.02 0.02) = 0.002% QG GLU- 101 - HN VAL 4 27.03 +/- 7.07 0.448% * 0.1563% (0.47 0.02 0.02) = 0.002% HG2 GLN 49 - HN VAL 4 19.79 +/- 1.10 0.592% * 0.1013% (0.30 0.02 0.02) = 0.001% QG GLU- 98 - HN VAL 4 24.83 +/- 5.43 0.430% * 0.1332% (0.40 0.02 0.02) = 0.001% HB2 GLU- 36 - HN VAL 4 19.33 +/- 1.71 0.678% * 0.0458% (0.14 0.02 0.02) = 0.001% Distance limit 4.21 A violated in 0 structures by 0.01 A, kept. Peak 1696 (4.17, 8.35, 109.39 ppm): 9 chemical-shift based assignments, quality = 0.882, support = 1.42, residual support = 16.8: HB THR 14 - HN THR 11 4.77 +/- 0.94 63.066% * 73.6790% (0.89 1.47 17.74) = 94.724% kept HA VAL 84 - HN THR 11 9.42 +/- 1.06 11.240% * 20.9399% (0.72 0.52 0.02) = 4.798% kept HA GLU- 89 - HN THR 11 10.21 +/- 2.41 11.760% * 1.0569% (0.94 0.02 0.02) = 0.253% kept HA LEU 37 - HN THR 11 12.81 +/- 1.41 5.149% * 1.0569% (0.94 0.02 0.02) = 0.111% kept HA THR 85 - HN THR 11 12.82 +/- 1.06 4.175% * 0.6777% (0.60 0.02 0.02) = 0.058% HA GLU- 98 - HN THR 11 18.10 +/- 4.02 1.945% * 0.8946% (0.80 0.02 0.02) = 0.035% HA1 GLY 76 - HN THR 11 16.91 +/- 1.09 2.006% * 0.3811% (0.34 0.02 0.02) = 0.016% HA THR 2 - HN THR 11 24.47 +/- 1.29 0.594% * 0.3448% (0.31 0.02 0.02) = 0.004% HA LYS+ 118 - HN THR 11 61.27 +/-13.96 0.065% * 0.9692% (0.86 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1697 (1.86, 8.50, 116.80 ppm): 12 chemical-shift based assignments, quality = 0.75, support = 4.43, residual support = 63.5: HB VAL 82 - HN ASN 12 5.17 +/- 1.38 31.793% * 92.8534% (0.77 4.59 65.58) = 95.991% kept QB GLU- 89 - HN ASN 12 6.93 +/- 2.92 25.762% * 4.3810% (0.25 0.68 14.01) = 3.670% kept HB VAL 39 - HN ASN 12 8.61 +/- 4.63 21.349% * 0.1592% (0.30 0.02 0.02) = 0.111% kept QB LYS+ 32 - HN ASN 12 10.20 +/- 3.79 5.510% * 0.4048% (0.77 0.02 0.02) = 0.073% HG3 PRO 17 - HN ASN 12 11.52 +/- 2.37 5.063% * 0.4186% (0.80 0.02 0.02) = 0.069% QB GLU- 60 - HN ASN 12 10.76 +/- 1.58 3.376% * 0.3898% (0.74 0.02 0.02) = 0.043% QB GLU- 98 - HN ASN 12 15.26 +/- 4.49 1.820% * 0.2272% (0.43 0.02 0.02) = 0.013% HB2 LYS+ 58 - HN ASN 12 17.47 +/- 1.54 0.737% * 0.4626% (0.88 0.02 0.02) = 0.011% HG2 LYS+ 32 - HN ASN 12 13.19 +/- 3.46 2.036% * 0.1039% (0.20 0.02 0.02) = 0.007% HB2 LEU 50 - HN ASN 12 14.12 +/- 1.43 1.327% * 0.1441% (0.27 0.02 0.02) = 0.006% HB2 LYS+ 69 - HN ASN 12 22.94 +/- 1.27 0.300% * 0.3737% (0.71 0.02 0.02) = 0.004% QB GLU- 101 - HN ASN 12 18.52 +/- 5.61 0.928% * 0.0817% (0.16 0.02 0.02) = 0.002% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 1698 (2.18, 8.50, 116.80 ppm): 11 chemical-shift based assignments, quality = 0.794, support = 1.37, residual support = 11.6: QG GLU- 89 - HN ASN 12 5.81 +/- 2.74 46.749% * 62.8681% (0.84 1.50 14.01) = 81.565% kept HB2 GLU- 36 - HN ASN 12 10.45 +/- 3.84 23.001% * 26.3694% (0.61 0.87 0.87) = 16.833% kept HG3 GLU- 36 - HN ASN 12 11.72 +/- 3.07 9.656% * 4.3847% (0.33 0.26 0.87) = 1.175% kept QG GLU- 98 - HN ASN 12 15.66 +/- 4.36 5.453% * 0.8686% (0.87 0.02 0.02) = 0.131% kept QG GLU- 101 - HN ASN 12 18.58 +/- 5.26 2.908% * 0.8842% (0.89 0.02 0.02) = 0.071% HB ILE 48 - HN ASN 12 11.64 +/- 1.07 5.176% * 0.3973% (0.40 0.02 0.02) = 0.057% HG3 GLU- 19 - HN ASN 12 15.50 +/- 1.62 2.158% * 0.8783% (0.88 0.02 0.02) = 0.053% HG LEU 68 - HN ASN 12 16.80 +/- 1.97 1.628% * 0.8382% (0.84 0.02 0.02) = 0.038% HB2 MET 26 - HN ASN 12 18.44 +/- 2.15 1.400% * 0.8382% (0.84 0.02 0.02) = 0.033% HB2 LEU 68 - HN ASN 12 18.37 +/- 1.46 1.311% * 0.8783% (0.88 0.02 0.02) = 0.032% HG2 GLU- 3 - HN ASN 12 23.40 +/- 1.27 0.561% * 0.7947% (0.80 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Peak 1699 (2.43, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.611, support = 2.82, residual support = 34.8: HB3 ASP- 83 - HN ASN 12 6.12 +/- 1.89 94.383% * 99.1465% (0.61 2.82 34.77) = 99.949% kept HG3 MET 26 - HN ASN 12 18.40 +/- 2.21 5.617% * 0.8535% (0.74 0.02 0.02) = 0.051% Distance limit 5.50 A violated in 7 structures by 1.14 A, kept. Peak 1700 (2.44, 7.96, 114.55 ppm): 3 chemical-shift based assignments, quality = 0.565, support = 4.15, residual support = 34.7: HB3 ASP- 83 - HD21 ASN 12 3.97 +/- 0.78 86.829% * 97.6717% (0.57 4.16 34.77) = 99.721% kept HB3 ASP- 90 - HD21 ASN 12 9.54 +/- 2.10 11.215% * 2.0674% (0.12 0.42 0.02) = 0.273% kept HG3 MET 26 - HD21 ASN 12 18.53 +/- 2.51 1.956% * 0.2609% (0.31 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1701 (2.18, 7.96, 114.55 ppm): 11 chemical-shift based assignments, quality = 0.535, support = 3.19, residual support = 11.7: QG GLU- 89 - HD21 ASN 12 5.15 +/- 2.75 51.925% * 62.4986% (0.57 3.49 14.01) = 82.124% kept HB2 GLU- 36 - HD21 ASN 12 10.29 +/- 4.01 25.789% * 24.7346% (0.41 1.90 0.87) = 16.142% kept HG3 GLU- 36 - HD21 ASN 12 11.62 +/- 3.39 8.422% * 5.4615% (0.22 0.77 0.87) = 1.164% kept HB ILE 48 - HD21 ASN 12 10.98 +/- 1.63 3.969% * 4.7522% (0.27 0.56 0.02) = 0.477% kept QG GLU- 98 - HD21 ASN 12 14.63 +/- 3.82 4.824% * 0.3708% (0.59 0.02 0.02) = 0.045% QG GLU- 101 - HD21 ASN 12 17.42 +/- 5.11 1.428% * 0.3775% (0.60 0.02 0.02) = 0.014% HG LEU 68 - HD21 ASN 12 17.21 +/- 2.46 0.996% * 0.3579% (0.57 0.02 0.02) = 0.009% HB2 LEU 68 - HD21 ASN 12 18.78 +/- 2.15 0.797% * 0.3749% (0.59 0.02 0.02) = 0.008% HG3 GLU- 19 - HD21 ASN 12 17.55 +/- 1.63 0.755% * 0.3749% (0.59 0.02 0.02) = 0.007% HB2 MET 26 - HD21 ASN 12 18.74 +/- 2.45 0.791% * 0.3579% (0.57 0.02 0.02) = 0.007% HG2 GLU- 3 - HD21 ASN 12 24.24 +/- 2.15 0.303% * 0.3393% (0.54 0.02 0.02) = 0.003% Distance limit 4.96 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 = 0.501, support = 5.47, residual support = 63.0: HB VAL 82 - HD21 ASN 12 4.12 +/- 1.26 38.990% * 89.7588% (0.52 5.68 65.58) = 94.980% kept QB GLU- 89 - HD21 ASN 12 6.24 +/- 2.78 21.858% * 8.0835% (0.17 1.60 14.01) = 4.795% kept QB LYS+ 32 - HD21 ASN 12 9.77 +/- 3.70 12.540% * 0.3158% (0.52 0.02 0.02) = 0.107% kept HB VAL 39 - HD21 ASN 12 9.68 +/- 3.70 14.051% * 0.1242% (0.20 0.02 0.02) = 0.047% QB GLU- 60 - HD21 ASN 12 10.24 +/- 1.67 3.685% * 0.3041% (0.50 0.02 0.02) = 0.030% HG3 PRO 17 - HD21 ASN 12 13.90 +/- 1.76 1.348% * 0.3266% (0.54 0.02 0.02) = 0.012% QB GLU- 98 - HD21 ASN 12 14.30 +/- 4.14 1.521% * 0.1772% (0.29 0.02 0.02) = 0.007% HG2 LYS+ 32 - HD21 ASN 12 12.63 +/- 3.50 3.302% * 0.0811% (0.13 0.02 0.02) = 0.007% HB2 LYS+ 58 - HD21 ASN 12 17.78 +/- 1.65 0.561% * 0.3609% (0.59 0.02 0.02) = 0.005% HB2 LEU 50 - HD21 ASN 12 14.52 +/- 1.59 1.168% * 0.1124% (0.18 0.02 0.02) = 0.004% HB2 LYS+ 69 - HD21 ASN 12 23.23 +/- 2.04 0.285% * 0.2916% (0.48 0.02 0.02) = 0.002% QB GLU- 101 - HD21 ASN 12 17.40 +/- 5.30 0.690% * 0.0638% (0.10 0.02 0.02) = 0.001% 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 = 0.522, support = 5.19, residual support = 34.0: QB ALA 13 - HD21 ASN 12 4.66 +/- 1.41 44.438% * 75.3006% (0.60 5.18 34.97) = 84.762% kept QG2 THR 10 - HD21 ASN 12 4.76 +/- 0.72 43.768% * 12.3426% (0.09 5.69 31.88) = 13.684% kept HG13 ILE 9 - HD21 ASN 12 11.60 +/- 1.94 5.370% * 11.2043% (0.27 1.71 0.29) = 1.524% kept HB3 LYS+ 58 - HD21 ASN 12 16.87 +/- 1.40 1.043% * 0.2851% (0.59 0.02 0.02) = 0.008% HG2 LYS+ 58 - HD21 ASN 12 17.99 +/- 1.45 0.909% * 0.2889% (0.59 0.02 0.02) = 0.007% HG2 ARG+ 78 - HD21 ASN 12 13.94 +/- 1.49 2.080% * 0.0994% (0.20 0.02 0.02) = 0.005% QB ALA 65 - HD21 ASN 12 17.06 +/- 1.80 1.122% * 0.1650% (0.34 0.02 0.02) = 0.005% HG3 LYS+ 66 - HD21 ASN 12 20.20 +/- 2.27 0.685% * 0.2691% (0.55 0.02 0.02) = 0.005% HB2 ARG+ 74 - HD21 ASN 12 21.05 +/- 1.75 0.585% * 0.0450% (0.09 0.02 0.02) = 0.001% 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 = 0.481, support = 4.33, residual support = 20.2: QG2 THR 10 - HD21 ASN 12 4.76 +/- 0.72 30.207% * 43.2696% (0.43 5.69 31.88) = 61.606% kept QG2 VAL 84 - HD21 ASN 12 5.73 +/- 1.13 21.579% * 22.4666% (0.55 2.29 1.68) = 22.851% kept QG1 VAL 84 - HD21 ASN 12 6.80 +/- 1.12 11.632% * 23.9139% (0.59 2.27 1.68) = 13.111% kept QG2 ILE 9 - HD21 ASN 12 8.60 +/- 1.37 6.265% * 3.8387% (0.60 0.36 0.29) = 1.134% kept QD1 ILE 9 - HD21 ASN 12 9.51 +/- 2.05 5.359% * 3.0416% (0.58 0.30 0.29) = 0.768% kept QD2 LEU 37 - HD21 ASN 12 12.39 +/- 2.52 2.688% * 2.6181% (0.41 0.36 0.02) = 0.332% kept QG2 VAL 39 - HD21 ASN 12 8.11 +/- 3.46 13.906% * 0.2129% (0.60 0.02 0.02) = 0.140% kept QG2 ILE 79 - HD21 ASN 12 8.98 +/- 1.05 4.556% * 0.1909% (0.54 0.02 0.02) = 0.041% QD1 LEU 68 - HD21 ASN 12 14.81 +/- 1.91 0.983% * 0.1627% (0.46 0.02 0.02) = 0.008% QD1 LEU 50 - HD21 ASN 12 14.35 +/- 1.40 1.053% * 0.0799% (0.22 0.02 0.02) = 0.004% HG LEU 71 - HD21 ASN 12 18.31 +/- 2.12 0.497% * 0.1627% (0.46 0.02 0.02) = 0.004% QD1 LEU 7 - HD21 ASN 12 13.31 +/- 1.18 1.274% * 0.0421% (0.12 0.02 0.02) = 0.003% 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 = 0.452, support = 4.33, residual support = 34.3: QB ALA 13 - HD22 ASN 12 5.07 +/- 1.71 46.271% * 78.1564% (0.52 4.20 34.97) = 84.969% kept QG2 THR 10 - HD22 ASN 12 5.38 +/- 1.04 41.640% * 14.6378% (0.08 5.28 31.88) = 14.321% kept HG13 ILE 9 - HD22 ASN 12 12.43 +/- 2.33 4.987% * 5.7314% (0.23 0.69 0.29) = 0.671% kept HB3 LYS+ 58 - HD22 ASN 12 17.55 +/- 1.74 1.161% * 0.3647% (0.51 0.02 0.02) = 0.010% HG2 LYS+ 58 - HD22 ASN 12 18.71 +/- 1.86 0.955% * 0.3696% (0.51 0.02 0.02) = 0.008% QB ALA 65 - HD22 ASN 12 17.46 +/- 1.72 1.374% * 0.2111% (0.29 0.02 0.02) = 0.007% HG3 LYS+ 66 - HD22 ASN 12 20.80 +/- 2.51 0.820% * 0.3442% (0.48 0.02 0.02) = 0.007% HG2 ARG+ 78 - HD22 ASN 12 14.75 +/- 1.78 2.162% * 0.1272% (0.18 0.02 0.02) = 0.006% HB2 ARG+ 74 - HD22 ASN 12 21.89 +/- 2.38 0.630% * 0.0575% (0.08 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1706 (1.85, 7.34, 114.66 ppm): 12 chemical-shift based assignments, quality = 0.517, support = 4.45, residual support = 65.3: HB VAL 82 - HD22 ASN 12 4.68 +/- 0.91 43.096% * 96.9863% (0.52 4.47 65.58) = 99.626% kept HG LEU 35 - HD22 ASN 12 12.22 +/- 4.30 11.960% * 0.3648% (0.08 0.11 0.02) = 0.104% kept QB LYS+ 32 - HD22 ASN 12 10.34 +/- 3.76 8.877% * 0.4340% (0.52 0.02 0.02) = 0.092% HB2 LEU 35 - HD22 ASN 12 11.60 +/- 3.93 9.078% * 0.3648% (0.08 0.11 0.02) = 0.079% QB GLU- 60 - HD22 ASN 12 10.72 +/- 1.97 4.692% * 0.2283% (0.27 0.02 0.02) = 0.026% HG3 PRO 17 - HD22 ASN 12 14.64 +/- 2.20 1.568% * 0.4330% (0.52 0.02 0.02) = 0.016% HG2 LYS+ 32 - HD22 ASN 12 13.24 +/- 3.56 2.937% * 0.2113% (0.25 0.02 0.02) = 0.015% HB VAL 39 - HD22 ASN 12 10.22 +/- 3.75 9.769% * 0.0587% (0.07 0.02 0.02) = 0.014% QB GLU- 98 - HD22 ASN 12 14.03 +/- 4.35 5.651% * 0.0966% (0.12 0.02 0.02) = 0.013% HB2 LEU 50 - HD22 ASN 12 15.24 +/- 1.87 1.299% * 0.2632% (0.31 0.02 0.02) = 0.008% HB2 LYS+ 58 - HD22 ASN 12 18.44 +/- 1.99 0.733% * 0.3475% (0.42 0.02 0.02) = 0.006% HB2 LYS+ 69 - HD22 ASN 12 23.99 +/- 2.28 0.340% * 0.2113% (0.25 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1707 (2.18, 7.34, 114.66 ppm): 11 chemical-shift based assignments, quality = 0.477, support = 3.3, residual support = 12.8: QG GLU- 89 - HD22 ASN 12 5.17 +/- 2.83 47.781% * 77.9664% (0.49 3.55 14.01) = 90.724% kept HB2 GLU- 36 - HD22 ASN 12 10.83 +/- 3.84 22.176% * 15.6865% (0.36 0.98 0.87) = 8.472% kept HG3 GLU- 36 - HD22 ASN 12 12.16 +/- 3.16 8.078% * 3.0037% (0.19 0.34 0.87) = 0.591% kept QG GLU- 98 - HD22 ASN 12 14.34 +/- 3.97 10.750% * 0.4553% (0.51 0.02 0.02) = 0.119% kept HB ILE 48 - HD22 ASN 12 11.56 +/- 1.73 4.874% * 0.2083% (0.23 0.02 0.02) = 0.025% QG GLU- 101 - HD22 ASN 12 17.10 +/- 5.23 1.736% * 0.4635% (0.52 0.02 0.02) = 0.020% HG LEU 68 - HD22 ASN 12 18.03 +/- 2.83 1.243% * 0.4394% (0.49 0.02 0.02) = 0.013% HB2 MET 26 - HD22 ASN 12 19.49 +/- 2.63 1.054% * 0.4394% (0.49 0.02 0.02) = 0.011% HB2 LEU 68 - HD22 ASN 12 19.60 +/- 2.58 0.971% * 0.4604% (0.51 0.02 0.02) = 0.011% HG3 GLU- 19 - HD22 ASN 12 18.35 +/- 2.09 0.968% * 0.4604% (0.51 0.02 0.02) = 0.011% HG2 GLU- 3 - HD22 ASN 12 25.05 +/- 2.57 0.369% * 0.4166% (0.46 0.02 0.02) = 0.004% Distance limit 5.19 A violated in 0 structures by 0.04 A, kept. Peak 1708 (4.51, 7.96, 114.55 ppm): 12 chemical-shift based assignments, quality = 0.495, support = 5.0, residual support = 44.2: HB THR 11 - HD21 ASN 12 6.04 +/- 1.05 23.784% * 73.0010% (0.57 5.49 48.11) = 78.968% kept HA ALA 13 - HD21 ASN 12 5.86 +/- 1.34 24.445% * 15.0685% (0.17 3.86 34.97) = 16.753% kept HA THR 14 - HD21 ASN 12 8.26 +/- 1.19 8.081% * 6.4622% (0.54 0.51 15.74) = 2.375% kept HA ASP- 90 - HD21 ASN 12 9.16 +/- 1.80 8.745% * 4.2979% (0.43 0.42 0.02) = 1.709% kept HA ASP- 93 - HD21 ASN 12 12.71 +/- 2.71 3.899% * 0.2804% (0.60 0.02 0.02) = 0.050% HA THR 41 - HD21 ASN 12 11.47 +/- 2.83 5.962% * 0.1591% (0.34 0.02 0.02) = 0.043% HA MET 96 - HD21 ASN 12 16.95 +/- 4.22 2.546% * 0.2785% (0.59 0.02 0.02) = 0.032% HA SER 45 - HD21 ASN 12 8.02 +/- 1.36 12.743% * 0.0556% (0.12 0.02 0.02) = 0.032% HA THR 62 - HD21 ASN 12 13.83 +/- 2.34 2.538% * 0.1591% (0.34 0.02 0.02) = 0.018% HA PHE 91 - HD21 ASN 12 10.18 +/- 1.89 5.166% * 0.0492% (0.10 0.02 0.02) = 0.012% HA LYS+ 20 - HD21 ASN 12 15.80 +/- 2.15 1.487% * 0.0626% (0.13 0.02 0.02) = 0.004% HA PRO 23 - HD21 ASN 12 21.22 +/- 2.17 0.603% * 0.1260% (0.27 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.03 A, kept. Peak 1709 (4.30, 7.96, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.577, support = 4.26, residual support = 65.6: HA VAL 82 - HD21 ASN 12 2.89 +/- 0.71 97.445% * 98.4090% (0.58 4.26 65.58) = 99.992% kept HB2 SER 27 - HD21 ASN 12 18.70 +/- 2.15 0.651% * 0.3997% (0.50 0.02 0.02) = 0.003% HA SER 95 - HD21 ASN 12 16.83 +/- 3.15 0.847% * 0.2709% (0.34 0.02 0.02) = 0.002% HA ASP- 55 - HD21 ASN 12 19.09 +/- 1.79 0.496% * 0.2903% (0.36 0.02 0.02) = 0.002% HA ASP- 75 - HD21 ASN 12 20.78 +/- 1.49 0.422% * 0.1796% (0.22 0.02 0.02) = 0.001% HA LYS+ 109 - HD21 ASN 12 35.56 +/- 8.72 0.090% * 0.2709% (0.34 0.02 0.02) = 0.000% HA THR 111 - HD21 ASN 12 41.28 +/- 8.64 0.050% * 0.1796% (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 = 0.447, support = 0.975, residual support = 1.58: QA GLY 86 - HD21 ASN 12 6.02 +/- 1.67 33.935% * 60.0368% (0.58 1.04 2.24) = 62.453% kept QA GLY 87 - HD21 ASN 12 6.10 +/- 2.09 37.830% * 22.6574% (0.22 1.00 0.31) = 26.275% kept HA GLU- 36 - HD21 ASN 12 9.78 +/- 3.67 25.476% * 14.3282% (0.25 0.58 0.87) = 11.189% kept HD3 PRO 23 - HD21 ASN 12 18.14 +/- 2.45 1.163% * 1.1600% (0.58 0.02 0.02) = 0.041% HB3 SER 27 - HD21 ASN 12 18.02 +/- 2.35 1.010% * 0.6805% (0.34 0.02 0.02) = 0.021% HA2 GLY 76 - HD21 ASN 12 20.57 +/- 1.34 0.587% * 1.1370% (0.57 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1711 (4.81, 8.42, 122.01 ppm): 2 chemical-shift based assignments, quality = 0.398, support = 4.27, residual support = 35.0: O HA ASN 12 - HN ALA 13 3.44 +/- 0.19 97.683% * 99.7823% (0.40 10.0 4.27 34.97) = 99.995% kept HA GLN 49 - HN ALA 13 12.39 +/- 1.35 2.317% * 0.2177% (0.87 1.0 0.02 0.02) = 0.005% Distance limit 4.13 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 = 0.586, support = 3.72, residual support = 23.3: O HA ALA 13 - HN ALA 13 2.79 +/- 0.21 54.154% * 62.2749% (0.55 10.0 3.64 23.52) = 82.714% kept HB THR 11 - HN ALA 13 4.21 +/- 1.17 28.421% * 16.1292% (0.66 1.0 4.27 11.49) = 11.243% kept HA THR 14 - HN ALA 13 4.76 +/- 0.33 11.645% * 21.1240% (0.97 1.0 3.85 42.78) = 6.033% kept HA ASP- 90 - HN ALA 13 11.22 +/- 2.39 1.729% * 0.1062% (0.93 1.0 0.02 0.02) = 0.005% HA THR 41 - HN ALA 13 11.09 +/- 2.93 1.979% * 0.0306% (0.27 1.0 0.02 0.25) = 0.001% HA ASP- 93 - HN ALA 13 14.66 +/- 2.01 0.466% * 0.0919% (0.81 1.0 0.02 0.02) = 0.001% HA MET 96 - HN ALA 13 18.73 +/- 3.92 0.376% * 0.1015% (0.89 1.0 0.02 0.02) = 0.001% HA THR 62 - HN ALA 13 16.17 +/- 2.57 0.366% * 0.0954% (0.84 1.0 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 13 12.08 +/- 1.08 0.730% * 0.0245% (0.22 1.0 0.02 0.02) = 0.000% HA PRO 23 - HN ALA 13 20.98 +/- 1.24 0.135% * 0.0218% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.726, support = 4.41, residual support = 16.7: QG2 THR 10 - HN ALA 13 4.39 +/- 1.40 36.098% * 84.2406% (0.75 4.66 17.74) = 93.956% kept QG2 VAL 39 - HN ALA 13 6.96 +/- 4.01 24.065% * 4.8384% (0.27 0.75 0.97) = 3.597% kept QD1 ILE 9 - HN ALA 13 8.35 +/- 1.49 9.679% * 3.1181% (0.40 0.33 0.02) = 0.932% kept QG2 VAL 38 - HN ALA 13 8.90 +/- 3.84 16.195% * 1.5988% (0.30 0.22 0.02) = 0.800% kept QG2 ILE 9 - HN ALA 13 7.60 +/- 1.18 5.707% * 2.8575% (0.30 0.40 0.02) = 0.504% kept QG1 VAL 84 - HN ALA 13 9.20 +/- 0.84 3.281% * 1.4820% (0.33 0.19 0.02) = 0.150% kept QD2 LEU 37 - HN ALA 13 11.82 +/- 2.46 1.955% * 0.3546% (0.74 0.02 0.02) = 0.021% QD1 LEU 7 - HN ALA 13 12.89 +/- 0.73 1.234% * 0.4549% (0.95 0.02 0.02) = 0.017% QD1 LEU 50 - HN ALA 13 14.57 +/- 1.38 0.934% * 0.4549% (0.95 0.02 0.02) = 0.013% QD1 LEU 68 - HN ALA 13 14.95 +/- 1.06 0.788% * 0.3188% (0.66 0.02 0.02) = 0.008% QG1 VAL 114 - HN ALA 13 41.87 +/- 8.99 0.064% * 0.2815% (0.59 0.02 0.02) = 0.001% Distance limit 5.12 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 = 0.654, support = 4.03, residual support = 8.67: QG1 VAL 82 - HN ALA 13 5.62 +/- 1.36 31.851% * 69.1694% (0.92 3.59 2.19) = 58.014% kept QG2 THR 10 - HN ALA 13 4.39 +/- 1.40 55.613% * 28.4789% (0.29 4.66 17.74) = 41.706% kept QD1 ILE 79 - HN ALA 13 10.98 +/- 0.90 5.366% * 1.6928% (0.51 0.16 0.02) = 0.239% kept QD1 LEU 57 - HN ALA 13 12.02 +/- 1.69 3.680% * 0.2142% (0.51 0.02 0.02) = 0.021% QG2 VAL 73 - HN ALA 13 14.36 +/- 1.01 2.429% * 0.2305% (0.55 0.02 0.02) = 0.015% QG2 VAL 4 - HN ALA 13 19.40 +/- 1.28 1.060% * 0.2142% (0.51 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1716 (3.09, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.746, support = 4.22, residual support = 15.7: HB2 ASN 12 - HN THR 14 5.23 +/- 0.42 72.487% * 99.1235% (0.75 4.23 15.74) = 99.873% kept HB2 PHE 91 - HN THR 14 12.28 +/- 3.05 12.505% * 0.3630% (0.58 0.02 0.02) = 0.063% HD2 ARG+ 47 - HN THR 14 10.54 +/- 1.57 11.877% * 0.3403% (0.54 0.02 0.02) = 0.056% HE2 LYS+ 34 - HN THR 14 16.48 +/- 2.59 3.132% * 0.1732% (0.28 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1717 (2.81, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.862, support = 4.23, residual support = 15.7: HB3 ASN 12 - HN THR 14 5.17 +/- 0.57 100.000% *100.0000% (0.86 4.23 15.74) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1718 (3.88, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.818, support = 0.589, residual support = 0.538: HA VAL 39 - HN ALA 13 9.43 +/- 4.40 27.474% * 39.3127% (0.81 0.75 0.97) = 48.482% kept HB THR 41 - HN ALA 13 10.83 +/- 3.82 21.244% * 26.3813% (0.74 0.55 0.25) = 25.156% kept HB3 SER 45 - HN ALA 13 9.58 +/- 1.23 22.879% * 22.3505% (0.97 0.36 0.02) = 22.953% kept HA VAL 38 - HN ALA 13 12.24 +/- 3.53 8.722% * 6.5276% (0.51 0.20 0.02) = 2.555% kept QB SER 95 - HN ALA 13 16.23 +/- 2.26 6.444% * 0.9592% (0.74 0.02 0.02) = 0.277% kept HA LYS+ 33 - HN ALA 13 13.41 +/- 3.19 7.552% * 0.7612% (0.59 0.02 0.02) = 0.258% kept HA LEU 68 - HN ALA 13 18.80 +/- 1.03 3.290% * 1.2523% (0.97 0.02 0.02) = 0.185% kept HB3 SER 67 - HN ALA 13 23.37 +/- 2.44 1.661% * 1.2440% (0.96 0.02 0.02) = 0.093% HA1 GLY 108 - HN ALA 13 34.89 +/- 8.39 0.735% * 1.2112% (0.93 0.02 0.02) = 0.040% Distance limit 5.50 A violated in 10 structures by 1.53 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 1719 (3.86, 7.63, 118.84 ppm): 10 chemical-shift based assignments, quality = 0.301, support = 6.24, residual support = 150.6: HD2 PRO 17 - HN PHE 16 4.77 +/- 0.16 71.504% * 84.4584% (0.30 6.38 154.32) = 97.556% kept HA VAL 39 - HN PHE 16 11.50 +/- 4.54 10.920% * 13.3690% (0.43 0.71 0.32) = 2.358% kept HB THR 41 - HN PHE 16 14.85 +/- 3.26 3.925% * 0.4027% (0.45 0.02 0.02) = 0.026% QB SER 95 - HN PHE 16 19.18 +/- 3.89 3.746% * 0.4027% (0.45 0.02 0.02) = 0.024% QB SER 103 - HN PHE 16 23.45 +/- 7.21 4.957% * 0.2295% (0.26 0.02 0.02) = 0.018% HB3 SER 45 - HN PHE 16 15.75 +/- 1.43 2.263% * 0.2123% (0.24 0.02 0.02) = 0.008% HA LEU 68 - HN PHE 16 20.33 +/- 1.36 1.000% * 0.2123% (0.24 0.02 0.02) = 0.003% HB3 SER 67 - HN PHE 16 25.34 +/- 2.24 0.554% * 0.2646% (0.30 0.02 0.02) = 0.002% HA1 GLY 108 - HN PHE 16 36.93 +/- 9.89 0.393% * 0.2996% (0.34 0.02 0.02) = 0.002% HA1 GLY 64 - HN PHE 16 22.25 +/- 1.43 0.738% * 0.1488% (0.17 0.02 0.02) = 0.002% Distance limit 5.40 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 = 154.3: HD3 PRO 17 - HN PHE 16 4.89 +/- 0.11 97.965% * 98.2364% (0.11 6.38 154.32) = 99.983% kept HA2 GLY 25 - HN PHE 16 24.95 +/- 1.84 0.818% * 1.3792% (0.49 0.02 0.02) = 0.012% HA ALA 24 - HN PHE 16 21.45 +/- 1.37 1.217% * 0.3843% (0.14 0.02 0.02) = 0.005% 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 = 3.28, residual support = 51.5: HA PHE 16 - HN ASP- 15 4.71 +/- 0.24 87.573% * 99.4318% (0.20 3.28 51.51) = 99.919% kept HA PHE 16 - HN ALA 13 9.35 +/- 0.64 12.427% * 0.5682% (0.18 0.02 0.02) = 0.081% Distance limit 5.33 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 15.00 +/- 1.75 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.50 A, eliminated. Peak unassigned. Peak 1723 (1.34, 8.59, 124.22 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 5.08, residual support = 86.3: HB2 LYS+ 20 - HN GLU- 19 6.00 +/- 0.58 30.121% * 42.3595% (0.84 4.71 89.61) = 49.748% kept HG2 LYS+ 20 - HN GLU- 19 6.44 +/- 0.96 26.816% * 44.5151% (0.73 5.69 89.61) = 46.543% kept QG2 THR 10 - HN GLU- 19 9.81 +/- 1.32 7.631% * 9.8810% (0.31 2.95 0.14) = 2.940% kept HB3 LYS+ 21 - HN GLU- 19 9.29 +/- 0.61 7.979% * 2.0708% (0.20 0.97 4.75) = 0.644% kept HB3 LEU 35 - HN GLU- 19 11.01 +/- 2.88 7.229% * 0.2149% (1.00 0.02 0.02) = 0.061% HB3 LEU 7 - HN GLU- 19 8.31 +/- 1.27 14.671% * 0.0599% (0.28 0.02 0.02) = 0.034% HG3 LYS+ 58 - HN GLU- 19 17.15 +/- 1.65 1.261% * 0.1725% (0.80 0.02 0.02) = 0.008% HB3 LEU 28 - HN GLU- 19 18.97 +/- 1.67 0.956% * 0.1799% (0.84 0.02 0.02) = 0.007% HB3 LYS+ 58 - HN GLU- 19 16.57 +/- 1.37 1.399% * 0.1219% (0.57 0.02 0.02) = 0.007% HG3 ARG+ 47 - HN GLU- 19 16.61 +/- 1.72 1.414% * 0.1048% (0.49 0.02 0.02) = 0.006% QG LYS+ 109 - HN GLU- 19 35.66 +/-10.99 0.424% * 0.1048% (0.49 0.02 0.02) = 0.002% QG LYS+ 120 - HN GLU- 19 63.85 +/-14.23 0.098% * 0.2149% (1.00 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1724 (1.94, 8.59, 124.22 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 7.16, residual support = 108.6: O HB3 GLU- 19 - HN GLU- 19 2.54 +/- 0.18 92.797% * 99.6727% (0.80 10.0 7.16 108.57) = 99.997% kept QB GLU- 94 - HN GLU- 19 19.82 +/- 5.73 4.830% * 0.0218% (0.18 1.0 0.02 0.02) = 0.001% HB2 MET 46 - HN GLU- 19 13.92 +/- 1.89 0.846% * 0.0705% (0.57 1.0 0.02 0.02) = 0.001% HB2 LEU 71 - HN GLU- 19 17.68 +/- 1.22 0.304% * 0.1234% (0.99 1.0 0.02 0.02) = 0.000% HB3 GLU- 36 - HN GLU- 19 15.07 +/- 1.76 0.577% * 0.0346% (0.28 1.0 0.02 0.02) = 0.000% HG3 PRO 23 - HN GLU- 19 15.89 +/- 0.38 0.402% * 0.0346% (0.28 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - HN GLU- 19 19.37 +/- 2.06 0.244% * 0.0425% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.42 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 = 0.583, support = 6.59, residual support = 88.5: O HB2 GLU- 19 - HN GLU- 19 3.59 +/- 0.06 31.459% * 68.3209% (0.57 10.0 7.13 108.57) = 69.742% kept QB MET 18 - HN GLU- 19 3.22 +/- 0.53 41.801% * 20.6301% (0.61 1.0 5.64 45.65) = 27.983% kept HB ILE 9 - HN GLU- 19 7.12 +/- 1.60 6.722% * 10.1616% (0.84 1.0 2.02 0.02) = 2.216% kept QB LYS+ 99 - HN GLU- 19 20.49 +/- 8.45 10.826% * 0.0922% (0.76 1.0 0.02 0.02) = 0.032% HB ILE 79 - HN GLU- 19 8.33 +/- 1.15 4.970% * 0.0922% (0.76 1.0 0.02 0.02) = 0.015% HG3 MET 46 - HN GLU- 19 14.00 +/- 2.37 0.823% * 0.1183% (0.98 1.0 0.02 0.02) = 0.003% HB3 LYS+ 34 - HN GLU- 19 13.28 +/- 1.67 0.742% * 0.1142% (0.95 1.0 0.02 0.02) = 0.003% QG MET 102 - HN GLU- 19 23.41 +/- 8.79 0.608% * 0.0876% (0.73 1.0 0.02 0.02) = 0.002% HG3 GLU- 60 - HN GLU- 19 18.47 +/- 1.87 0.261% * 0.1196% (0.99 1.0 0.02 0.02) = 0.001% HB VAL 97 - HN GLU- 19 22.46 +/- 6.99 0.528% * 0.0541% (0.45 1.0 0.02 0.02) = 0.001% QG MET 96 - HN GLU- 19 21.40 +/- 6.12 0.448% * 0.0453% (0.38 1.0 0.02 0.02) = 0.001% HB3 MET 26 - HN GLU- 19 16.09 +/- 1.10 0.356% * 0.0541% (0.45 1.0 0.02 0.02) = 0.001% HG3 GLN 49 - HN GLU- 19 15.46 +/- 1.46 0.437% * 0.0269% (0.22 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN GLU- 19 53.56 +/-13.50 0.021% * 0.0829% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.601, support = 1.92, residual support = 23.0: HB2 LEU 7 - HN LYS+ 20 4.49 +/- 0.77 59.739% * 34.8837% (0.51 1.68 23.03) = 53.046% kept HG LEU 7 - HN LYS+ 20 5.88 +/- 0.79 29.048% * 63.2599% (0.70 2.20 23.03) = 46.774% kept QD LYS+ 99 - HN LYS+ 20 20.01 +/- 7.54 9.531% * 0.7089% (0.87 0.02 0.02) = 0.172% kept QD LYS+ 92 - HN LYS+ 20 20.06 +/- 3.69 1.398% * 0.1384% (0.17 0.02 0.02) = 0.005% QB LYS+ 118 - HN LYS+ 20 56.74 +/-14.61 0.170% * 0.6329% (0.78 0.02 0.02) = 0.003% QD LYS+ 119 - HN LYS+ 20 60.85 +/-13.78 0.064% * 0.2198% (0.27 0.02 0.02) = 0.000% QD LYS+ 120 - HN LYS+ 20 64.56 +/-14.38 0.050% * 0.1564% (0.19 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.10 A, kept. Peak 1727 (2.58, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.916, support = 4.2, residual support = 9.54: QG MET 18 - HN LYS+ 20 5.70 +/- 1.04 36.552% * 89.5981% (0.97 4.41 10.22) = 92.634% kept HB3 ASP- 6 - HN LYS+ 20 5.96 +/- 0.78 33.888% * 6.0004% (0.15 1.91 1.25) = 5.752% kept HB3 TYR 5 - HN LYS+ 20 8.05 +/- 0.85 14.772% * 3.6758% (0.74 0.24 0.02) = 1.536% kept HB3 HIS 80 - HN LYS+ 20 10.89 +/- 1.31 6.690% * 0.2142% (0.51 0.02 0.02) = 0.041% HB3 ASP- 75 - HN LYS+ 20 11.23 +/- 0.86 4.697% * 0.1389% (0.33 0.02 0.02) = 0.018% HB3 ASP- 93 - HN LYS+ 20 20.90 +/- 4.29 2.038% * 0.2470% (0.59 0.02 0.02) = 0.014% HB3 ASP- 44 - HN LYS+ 20 18.31 +/- 2.18 1.362% * 0.1257% (0.30 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1728 (2.88, 8.73, 125.08 ppm): 4 chemical-shift based assignments, quality = 0.732, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HN LYS+ 20 17.03 +/- 1.87 27.575% * 35.6518% (0.81 0.02 0.02) = 39.822% kept HB3 TYR 100 - HN LYS+ 20 23.46 +/- 7.98 21.630% * 41.8377% (0.95 0.02 0.02) = 36.656% kept HE3 LYS+ 33 - HN LYS+ 20 15.92 +/- 2.20 32.721% * 11.8674% (0.27 0.02 0.02) = 15.729% kept HB2 ASP- 54 - HN LYS+ 20 19.40 +/- 1.64 18.074% * 10.6431% (0.24 0.02 0.02) = 7.792% kept Distance limit 5.50 A violated in 20 structures by 7.51 A, eliminated. Peak unassigned. Peak 1729 (2.79, 8.73, 125.08 ppm): 4 chemical-shift based assignments, quality = 0.703, support = 1.16, residual support = 1.25: HB2 ASP- 6 - HN LYS+ 20 6.22 +/- 1.36 74.185% * 97.6870% (0.70 1.16 1.25) = 99.782% kept QB ASN 88 - HN LYS+ 20 17.19 +/- 2.00 5.473% * 1.5930% (0.67 0.02 0.02) = 0.120% kept HG2 GLU- 36 - HN LYS+ 20 12.79 +/- 1.27 12.438% * 0.3138% (0.13 0.02 0.02) = 0.054% HB3 ASN 12 - HN LYS+ 20 15.12 +/- 1.61 7.904% * 0.4061% (0.17 0.02 0.02) = 0.044% Distance limit 5.50 A violated in 5 structures by 1.05 A, kept. Peak 1730 (0.87, 7.55, 120.06 ppm): 11 chemical-shift based assignments, quality = 0.629, support = 4.89, residual support = 25.6: QD1 LEU 7 - HN LYS+ 21 6.00 +/- 0.80 19.940% * 65.7507% (0.74 5.72 34.97) = 72.786% kept QD1 ILE 9 - HN LYS+ 21 6.91 +/- 1.58 18.056% * 17.0237% (0.31 3.53 0.76) = 17.065% kept QD1 LEU 68 - HN LYS+ 21 7.66 +/- 1.26 10.818% * 8.5088% (0.52 1.06 0.02) = 5.110% kept QG2 ILE 9 - HN LYS+ 21 7.96 +/- 1.97 13.931% * 5.7931% (0.23 1.60 0.76) = 4.481% kept QG2 THR 10 - HN LYS+ 21 11.46 +/- 0.98 2.864% * 2.1541% (0.59 0.24 0.02) = 0.343% kept QD2 LEU 37 - HN LYS+ 21 9.63 +/- 2.36 7.885% * 0.1794% (0.58 0.02 0.02) = 0.079% QG2 VAL 38 - HN LYS+ 21 7.42 +/- 2.44 18.017% * 0.0724% (0.23 0.02 0.02) = 0.072% QD1 LEU 50 - HN LYS+ 21 11.86 +/- 1.50 3.577% * 0.2301% (0.74 0.02 0.02) = 0.046% QG2 VAL 39 - HN LYS+ 21 11.41 +/- 2.10 3.718% * 0.0653% (0.21 0.02 0.02) = 0.013% QG1 VAL 84 - HN LYS+ 21 16.65 +/- 1.83 1.011% * 0.0801% (0.26 0.02 0.02) = 0.004% QG1 VAL 114 - HN LYS+ 21 44.15 +/-11.80 0.183% * 0.1424% (0.46 0.02 0.02) = 0.001% Distance limit 5.27 A violated in 0 structures by 0.11 A, kept. Peak 1731 (0.64, 7.55, 120.06 ppm): 5 chemical-shift based assignments, quality = 0.574, support = 4.82, residual support = 55.0: QG1 VAL 4 - HN LYS+ 21 5.25 +/- 0.31 57.414% * 97.7230% (0.58 4.84 55.22) = 99.633% kept QG2 THR 10 - HN LYS+ 21 11.46 +/- 0.98 6.247% * 1.2754% (0.15 0.24 0.02) = 0.141% kept QD1 ILE 48 - HN LYS+ 21 9.78 +/- 1.96 13.358% * 0.4230% (0.60 0.02 0.02) = 0.100% kept QD1 LEU 31 - HN LYS+ 21 8.80 +/- 1.38 15.262% * 0.3418% (0.49 0.02 0.02) = 0.093% QB ALA 24 - HN LYS+ 21 10.28 +/- 0.21 7.719% * 0.2369% (0.34 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1732 (1.84, 9.35, 118.89 ppm): 9 chemical-shift based assignments, quality = 0.872, support = 1.9, residual support = 8.14: HG2 LYS+ 32 - HN ASN 29 4.87 +/- 0.74 48.235% * 59.6544% (0.99 1.85 8.16) = 73.355% kept QB LYS+ 32 - HN ASN 29 5.94 +/- 0.78 27.506% * 37.6326% (0.56 2.04 8.16) = 26.388% kept HB2 LEU 50 - HN ASN 29 11.94 +/- 1.61 4.458% * 0.6486% (0.99 0.02 0.02) = 0.074% HB2 LEU 35 - HN ASN 29 10.55 +/- 1.13 4.975% * 0.4466% (0.68 0.02 0.02) = 0.057% HG LEU 35 - HN ASN 29 11.05 +/- 0.85 4.911% * 0.4466% (0.68 0.02 0.02) = 0.056% HB3 MET 46 - HN ASN 29 10.95 +/- 1.54 4.890% * 0.3164% (0.48 0.02 0.02) = 0.039% HB VAL 82 - HN ASN 29 15.48 +/- 1.21 1.549% * 0.3681% (0.56 0.02 0.02) = 0.015% HB2 LYS+ 58 - HN ASN 29 14.30 +/- 2.39 2.795% * 0.1447% (0.22 0.02 0.02) = 0.010% HG3 PRO 17 - HN ASN 29 21.58 +/- 2.57 0.681% * 0.3420% (0.52 0.02 0.02) = 0.006% Distance limit 5.13 A violated in 0 structures by 0.05 A, kept. Peak 1733 (2.94, 8.31, 122.50 ppm): 10 chemical-shift based assignments, quality = 0.348, support = 1.92, residual support = 3.18: HG2 MET 26 - HN LEU 28 7.20 +/- 0.65 12.492% * 64.4701% (0.52 2.32 1.05) = 47.762% kept HB2 ASP- 30 - HN LEU 28 5.31 +/- 0.43 29.564% * 19.5706% (0.19 1.93 3.04) = 34.313% kept HB2 ASP- 63 - HN LEU 28 5.68 +/- 0.86 26.803% * 9.6149% (0.19 0.95 10.67) = 15.284% kept HB2 ASP- 70 - HN LEU 28 7.42 +/- 0.55 10.810% * 2.7853% (0.19 0.28 0.02) = 1.786% kept HE3 LYS+ 58 - HN LEU 28 13.27 +/- 4.04 11.337% * 0.7267% (0.67 0.02 0.02) = 0.489% kept HE2 LYS+ 33 - HN LEU 28 9.44 +/- 1.53 6.217% * 0.7267% (0.67 0.02 0.02) = 0.268% kept HB2 PHE 51 - HN LEU 28 15.75 +/- 1.46 1.218% * 0.6889% (0.64 0.02 0.02) = 0.050% HB3 TYR 107 - HN LEU 28 33.83 +/- 9.38 0.764% * 0.6723% (0.62 0.02 0.02) = 0.030% HB2 ASP- 55 - HN LEU 28 21.72 +/- 1.86 0.446% * 0.4711% (0.44 0.02 0.02) = 0.012% HB3 PHE 16 - HN LEU 28 23.26 +/- 1.28 0.347% * 0.2733% (0.25 0.02 0.02) = 0.006% 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 = 0.654, support = 2.9, residual support = 2.79: QD1 LEU 68 - HN SER 27 4.78 +/- 1.05 41.252% * 83.7669% (0.67 3.00 2.93) = 95.181% kept HG LEU 71 - HN SER 27 7.61 +/- 1.00 13.240% * 11.8330% (0.31 0.93 0.02) = 4.315% kept QG2 ILE 79 - HN SER 27 9.17 +/- 0.85 7.795% * 0.3456% (0.42 0.02 0.02) = 0.074% QD1 LEU 7 - HN SER 27 8.49 +/- 0.86 10.032% * 0.2554% (0.31 0.02 0.02) = 0.071% QD1 LEU 50 - HN SER 27 10.88 +/- 1.64 5.687% * 0.3914% (0.47 0.02 0.02) = 0.061% QD1 ILE 9 - HN SER 27 11.98 +/- 2.02 3.944% * 0.5498% (0.66 0.02 0.02) = 0.060% QD2 LEU 37 - HN SER 27 12.00 +/- 1.59 3.704% * 0.5389% (0.65 0.02 0.02) = 0.055% QG2 ILE 9 - HN SER 27 12.16 +/- 2.43 3.859% * 0.5109% (0.62 0.02 0.02) = 0.054% QG2 THR 10 - HN SER 27 12.99 +/- 1.39 3.255% * 0.4194% (0.51 0.02 0.02) = 0.038% QG1 VAL 84 - HN SER 27 13.51 +/- 1.09 2.211% * 0.5259% (0.63 0.02 0.02) = 0.032% QG2 VAL 39 - HN SER 27 14.14 +/- 1.42 2.226% * 0.4942% (0.60 0.02 0.02) = 0.030% QG2 VAL 84 - HN SER 27 12.64 +/- 0.86 2.794% * 0.3686% (0.44 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 0 structures by 0.09 A, kept. Peak 1735 (0.63, 8.96, 121.13 ppm): 5 chemical-shift based assignments, quality = 0.603, support = 1.66, residual support = 0.786: QB ALA 24 - HN SER 27 7.99 +/- 0.68 23.416% * 56.7768% (0.68 1.95 1.07) = 57.551% kept QG1 VAL 4 - HN SER 27 8.40 +/- 0.91 21.063% * 32.9211% (0.63 1.22 0.56) = 30.017% kept QD1 LEU 35 - HN SER 27 7.74 +/- 1.15 28.176% * 10.0825% (0.17 1.38 0.02) = 12.298% kept QD1 ILE 48 - HN SER 27 8.28 +/- 0.97 21.423% * 0.1160% (0.14 0.02 0.02) = 0.108% kept QG2 THR 10 - HN SER 27 12.99 +/- 1.39 5.922% * 0.1036% (0.12 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 0 structures by 0.66 A, kept. Peak 1736 (1.12, 7.42, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.494, support = 3.28, residual support = 45.3: HB3 LEU 68 - HN MET 26 4.21 +/- 0.52 66.235% * 85.9142% (0.49 3.38 46.84) = 96.700% kept QG2 THR 2 - HN MET 26 8.71 +/- 1.53 17.752% * 10.4986% (0.59 0.35 0.02) = 3.167% kept HB3 LYS+ 20 - HN MET 26 11.85 +/- 0.87 3.309% * 0.6758% (0.65 0.02 0.02) = 0.038% HG3 LYS+ 20 - HN MET 26 13.02 +/- 1.96 2.916% * 0.5085% (0.49 0.02 0.02) = 0.025% QG2 THR 10 - HN MET 26 14.31 +/- 1.40 1.830% * 0.6220% (0.60 0.02 0.02) = 0.019% HG3 LYS+ 32 - HN MET 26 10.91 +/- 0.73 4.253% * 0.2628% (0.25 0.02 0.18) = 0.019% QG2 THR 11 - HN MET 26 15.29 +/- 1.55 1.540% * 0.4247% (0.41 0.02 0.02) = 0.011% HG3 ARG+ 78 - HN MET 26 16.39 +/- 0.99 1.199% * 0.5085% (0.49 0.02 0.02) = 0.010% QG2 THR 14 - HN MET 26 17.87 +/- 1.70 0.967% * 0.5849% (0.57 0.02 0.02) = 0.010% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1737 (1.54, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.639, support = 3.58, residual support = 14.0: HB3 LYS+ 69 - HN GLY 25 5.82 +/- 1.11 35.687% * 63.2299% (0.77 3.55 14.26) = 69.161% kept QD LYS+ 69 - HN GLY 25 5.96 +/- 1.55 34.244% * 27.8700% (0.32 3.83 14.26) = 29.252% kept HG2 LYS+ 66 - HN GLY 25 10.03 +/- 1.30 6.389% * 7.1524% (0.91 0.34 0.02) = 1.401% kept QD LYS+ 21 - HN GLY 25 9.09 +/- 1.40 9.112% * 0.2078% (0.45 0.02 0.02) = 0.058% HD3 LYS+ 20 - HN GLY 25 13.38 +/- 1.86 2.756% * 0.3941% (0.85 0.02 0.02) = 0.033% QD LYS+ 118 - HN GLY 25 58.98 +/-16.99 2.655% * 0.3419% (0.74 0.02 0.02) = 0.028% HG LEU 61 - HN GLY 25 14.60 +/- 1.90 2.211% * 0.3941% (0.85 0.02 0.02) = 0.027% HB3 LYS+ 58 - HN GLY 25 13.60 +/- 2.83 2.856% * 0.2911% (0.63 0.02 0.02) = 0.025% QD LYS+ 32 - HN GLY 25 11.58 +/- 1.36 4.089% * 0.1187% (0.26 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1738 (1.12, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.682, support = 6.97, residual support = 26.0: HB3 LEU 68 - HN GLY 25 3.96 +/- 0.54 66.755% * 78.4889% (0.67 7.42 28.14) = 92.266% kept QG2 THR 2 - HN GLY 25 7.78 +/- 1.59 21.821% * 20.0189% (0.80 1.58 0.17) = 7.692% kept HB3 LYS+ 20 - HN GLY 25 12.32 +/- 0.93 2.400% * 0.2811% (0.89 0.02 0.02) = 0.012% HG3 LYS+ 20 - HN GLY 25 13.46 +/- 1.81 1.978% * 0.2115% (0.67 0.02 0.02) = 0.007% QG2 THR 10 - HN GLY 25 14.95 +/- 1.37 1.359% * 0.2587% (0.82 0.02 0.02) = 0.006% HG3 LYS+ 32 - HN GLY 25 12.12 +/- 1.41 2.773% * 0.1093% (0.35 0.02 0.02) = 0.005% HG3 ARG+ 78 - HN GLY 25 16.34 +/- 1.02 0.997% * 0.2115% (0.67 0.02 0.02) = 0.004% QG2 THR 11 - HN GLY 25 15.87 +/- 1.27 1.126% * 0.1767% (0.56 0.02 0.02) = 0.004% QG2 THR 14 - HN GLY 25 18.39 +/- 2.03 0.792% * 0.2433% (0.77 0.02 0.02) = 0.003% Distance limit 5.43 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 = 0.706, support = 0.02, residual support = 0.02: HB3 LEU 28 - HN GLY 25 10.09 +/- 1.06 17.330% * 12.7713% (0.92 0.02 0.02) = 27.640% kept HB2 LYS+ 20 - HN GLY 25 12.43 +/- 0.73 8.863% * 12.7713% (0.92 0.02 0.02) = 14.137% kept HB3 LEU 7 - HN GLY 25 11.69 +/- 0.91 10.485% * 7.2466% (0.52 0.02 0.02) = 9.489% kept HB3 LYS+ 58 - HN GLY 25 13.60 +/- 2.83 8.966% * 7.8381% (0.57 0.02 0.02) = 8.776% kept HB3 LEU 35 - HN GLY 25 13.94 +/- 1.53 6.557% * 10.6912% (0.77 0.02 0.02) = 8.755% kept HG3 LYS+ 58 - HN GLY 25 13.83 +/- 2.76 9.603% * 6.2303% (0.45 0.02 0.02) = 7.471% kept QG LYS+ 109 - HN GLY 25 36.57 +/-12.18 4.429% * 10.2492% (0.74 0.02 0.02) = 5.669% kept HG2 LYS+ 20 - HN GLY 25 13.31 +/- 1.29 7.787% * 5.2621% (0.38 0.02 0.02) = 5.117% kept HG LEU 28 - HN GLY 25 10.43 +/- 1.26 15.909% * 2.2416% (0.16 0.02 0.02) = 4.454% kept HG3 ARG+ 47 - HN GLY 25 17.66 +/- 1.77 3.412% * 10.2492% (0.74 0.02 0.02) = 4.368% kept QG2 THR 10 - HN GLY 25 14.95 +/- 1.37 5.503% * 3.7578% (0.27 0.02 0.02) = 2.582% kept QG LYS+ 120 - HN GLY 25 64.22 +/-16.25 1.156% * 10.6912% (0.77 0.02 0.02) = 1.543% kept Distance limit 5.50 A violated in 19 structures by 2.45 A, eliminated. Peak unassigned. Peak 1740 (0.86, 8.13, 131.91 ppm): 13 chemical-shift based assignments, quality = 0.874, support = 8.43, residual support = 28.1: QD1 LEU 68 - HN GLY 25 3.75 +/- 0.53 60.890% * 98.2392% (0.88 8.43 28.14) = 99.898% kept QD1 LEU 7 - HN GLY 25 7.05 +/- 0.83 12.903% * 0.1882% (0.71 0.02 0.02) = 0.041% QD1 LEU 50 - HN GLY 25 9.54 +/- 1.88 6.623% * 0.2329% (0.88 0.02 0.02) = 0.026% QD1 ILE 9 - HN GLY 25 12.63 +/- 1.56 1.962% * 0.1788% (0.67 0.02 0.02) = 0.006% QG2 ILE 79 - HN GLY 25 9.92 +/- 1.10 4.229% * 0.0760% (0.29 0.02 0.02) = 0.005% HG LEU 71 - HN GLY 25 8.39 +/- 0.88 6.374% * 0.0487% (0.18 0.02 0.02) = 0.005% QD2 LEU 37 - HN GLY 25 14.76 +/- 1.36 1.244% * 0.2414% (0.91 0.02 0.02) = 0.005% QG2 ILE 9 - HN GLY 25 13.17 +/- 1.86 1.864% * 0.1494% (0.56 0.02 0.02) = 0.005% QG2 THR 10 - HN GLY 25 14.95 +/- 1.37 1.193% * 0.1866% (0.70 0.02 0.02) = 0.004% QG2 VAL 39 - HN GLY 25 16.85 +/- 2.00 0.910% * 0.1394% (0.52 0.02 0.02) = 0.002% QG1 VAL 84 - HN GLY 25 17.23 +/- 1.24 0.719% * 0.1593% (0.60 0.02 0.02) = 0.002% QG2 VAL 84 - HN GLY 25 16.03 +/- 1.23 0.910% * 0.0840% (0.32 0.02 0.02) = 0.001% QG1 VAL 114 - HN GLY 25 44.79 +/-12.73 0.180% * 0.0760% (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 = 3.79, residual support = 44.8: QD1 LEU 68 - HN ALA 24 4.05 +/- 0.43 62.678% * 95.7796% (0.39 3.80 44.92) = 99.632% kept QD1 LEU 7 - HN ALA 24 6.36 +/- 0.45 18.186% * 0.7185% (0.56 0.02 0.02) = 0.217% kept QD1 LEU 50 - HN ALA 24 9.34 +/- 1.42 7.342% * 0.7185% (0.56 0.02 0.02) = 0.088% QD2 LEU 37 - HN ALA 24 15.30 +/- 1.60 1.446% * 0.5602% (0.44 0.02 0.02) = 0.013% QD1 ILE 9 - HN ALA 24 12.46 +/- 1.30 2.679% * 0.3013% (0.24 0.02 0.02) = 0.013% QG2 THR 10 - HN ALA 24 15.39 +/- 1.05 1.250% * 0.5711% (0.45 0.02 0.02) = 0.012% QG2 ILE 9 - HN ALA 24 13.18 +/- 1.61 2.444% * 0.2262% (0.18 0.02 0.02) = 0.009% QG2 VAL 38 - HN ALA 24 14.02 +/- 1.63 1.827% * 0.2262% (0.18 0.02 0.02) = 0.007% QG2 VAL 39 - HN ALA 24 17.38 +/- 1.98 1.197% * 0.2038% (0.16 0.02 0.02) = 0.004% QG1 VAL 84 - HN ALA 24 18.54 +/- 1.29 0.730% * 0.2500% (0.20 0.02 0.02) = 0.003% QG1 VAL 114 - HN ALA 24 45.51 +/-13.15 0.222% * 0.4446% (0.35 0.02 0.02) = 0.002% Distance limit 5.17 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 = 0.488, support = 2.57, residual support = 45.3: HB3 LYS+ 69 - HN ALA 24 6.02 +/- 1.50 34.759% * 56.8113% (0.57 2.45 45.41) = 57.936% kept QD LYS+ 69 - HN ALA 24 5.86 +/- 1.41 34.642% * 41.2086% (0.37 2.75 45.41) = 41.882% kept QD LYS+ 21 - HN ALA 24 7.67 +/- 1.36 13.486% * 0.1033% (0.13 0.02 0.02) = 0.041% HD3 LYS+ 20 - HN ALA 24 13.03 +/- 1.51 2.549% * 0.4600% (0.57 0.02 0.02) = 0.034% HG2 LYS+ 66 - HN ALA 24 12.12 +/- 1.48 3.266% * 0.3547% (0.44 0.02 0.02) = 0.034% QD LYS+ 118 - HN ALA 24 59.68 +/-17.58 3.896% * 0.2259% (0.28 0.02 0.02) = 0.026% HG LEU 61 - HN ALA 24 16.10 +/- 2.05 1.417% * 0.4600% (0.57 0.02 0.02) = 0.019% HB3 LYS+ 58 - HN ALA 24 13.69 +/- 2.11 2.204% * 0.2950% (0.37 0.02 0.02) = 0.019% HG3 LYS+ 34 - HN ALA 24 11.10 +/- 1.23 3.781% * 0.0813% (0.10 0.02 0.02) = 0.009% 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 = 0.322, support = 4.79, residual support = 42.3: HG2 GLU- 3 - HN ALA 24 3.18 +/- 0.61 50.315% * 24.1607% (0.30 5.18 47.09) = 58.076% kept HG2 PRO 23 - HN ALA 24 5.50 +/- 0.11 11.181% * 35.3472% (0.50 4.60 27.52) = 18.881% kept HB2 LEU 68 - HN ALA 24 4.95 +/- 0.80 17.730% * 14.0152% (0.20 4.64 44.92) = 11.872% kept HG LEU 68 - HN ALA 24 6.31 +/- 0.62 8.294% * 14.6937% (0.26 3.70 44.92) = 5.823% kept HB2 MET 26 - HN ALA 24 5.65 +/- 0.66 9.980% * 11.1991% (0.26 2.82 34.03) = 5.340% kept HG3 GLU- 36 - HN ALA 24 17.79 +/- 1.78 0.346% * 0.1737% (0.56 0.02 0.02) = 0.003% HG2 GLN 49 - HN ALA 24 17.04 +/- 1.17 0.382% * 0.1146% (0.37 0.02 0.02) = 0.002% HG3 GLU- 19 - HN ALA 24 15.05 +/- 1.25 0.531% * 0.0605% (0.20 0.02 0.02) = 0.002% QG GLU- 89 - HN ALA 24 22.02 +/- 1.14 0.176% * 0.0795% (0.26 0.02 0.02) = 0.001% QG GLU- 98 - HN ALA 24 22.81 +/- 5.04 0.307% * 0.0351% (0.11 0.02 0.02) = 0.001% QG GLU- 94 - HN ALA 24 22.37 +/- 5.28 0.212% * 0.0493% (0.16 0.02 0.02) = 0.000% HG2 MET 46 - HN ALA 24 17.63 +/- 1.94 0.372% * 0.0273% (0.09 0.02 0.02) = 0.000% QG GLU- 101 - HN ALA 24 25.61 +/- 6.21 0.175% * 0.0442% (0.14 0.02 0.02) = 0.000% Distance limit 4.79 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 = 26.4: HA1 GLY 25 - HN ALA 24 5.08 +/- 0.30 90.539% * 98.1720% (0.53 3.25 26.43) = 99.976% kept HA LYS+ 120 - HN ALA 24 70.96 +/-18.90 0.996% * 0.5465% (0.48 0.02 0.02) = 0.006% HA LYS+ 34 - HN ALA 24 13.41 +/- 1.09 5.560% * 0.0885% (0.08 0.02 0.02) = 0.006% HA THR 106 - HN ALA 24 35.22 +/-10.89 0.864% * 0.5465% (0.48 0.02 0.02) = 0.005% HB2 SER 45 - HN ALA 24 22.80 +/- 0.94 1.062% * 0.4233% (0.37 0.02 0.02) = 0.005% HB THR 106 - HN ALA 24 34.94 +/-11.26 0.980% * 0.2232% (0.20 0.02 0.02) = 0.002% Distance limit 5.30 A violated in 0 structures by 0.04 A, kept. Peak 1745 (4.71, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 0.02, residual support = 0.02: HA ASP- 52 - HN TYR 22 14.10 +/- 1.37 57.320% * 47.2731% (0.56 0.02 0.02) = 69.790% kept HA ASP- 63 - HN TYR 22 17.92 +/- 0.87 29.607% * 29.2518% (0.34 0.02 0.02) = 22.306% kept HA ASN 88 - HN TYR 22 23.66 +/- 1.72 13.072% * 23.4751% (0.28 0.02 0.02) = 7.904% kept Distance limit 5.50 A violated in 20 structures by 7.92 A, eliminated. Peak unassigned. Peak 1746 (4.52, 8.54, 121.66 ppm): 12 chemical-shift based assignments, quality = 0.518, support = 4.44, residual support = 87.7: HA PRO 23 - HN TYR 22 4.89 +/- 0.12 54.228% * 49.4405% (0.56 4.10 110.62) = 62.191% kept HA LYS+ 20 - HN TYR 22 5.79 +/- 0.18 33.056% * 49.2606% (0.45 5.00 50.00) = 37.772% kept HA THR 41 - HN TYR 22 16.95 +/- 2.44 1.639% * 0.2462% (0.57 0.02 0.02) = 0.009% HB THR 11 - HN TYR 22 15.52 +/- 1.42 1.857% * 0.1882% (0.43 0.02 0.02) = 0.008% HA SER 45 - HN TYR 22 18.81 +/- 1.47 1.011% * 0.1882% (0.43 0.02 0.02) = 0.004% HA ASP- 93 - HN TYR 22 22.40 +/- 3.99 0.947% * 0.1493% (0.34 0.02 0.02) = 0.003% HA PHE 91 - HN TYR 22 22.96 +/- 3.17 0.691% * 0.1788% (0.41 0.02 0.02) = 0.003% HA MET 96 - HN TYR 22 23.44 +/- 5.23 0.879% * 0.1198% (0.28 0.02 0.02) = 0.002% HB THR 10 - HN TYR 22 13.05 +/- 0.80 2.984% * 0.0333% (0.08 0.02 0.02) = 0.002% HA THR 14 - HN TYR 22 18.05 +/- 1.62 1.238% * 0.0760% (0.18 0.02 0.02) = 0.002% HA TYR 100 - HN TYR 22 24.96 +/- 6.91 0.968% * 0.0760% (0.18 0.02 0.02) = 0.002% HA ASP- 90 - HN TYR 22 24.04 +/- 2.13 0.502% * 0.0431% (0.10 0.02 0.02) = 0.001% Distance limit 4.99 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 = 4.08, residual support = 30.0: HA VAL 4 - HN TYR 22 4.92 +/- 0.56 66.872% * 94.9568% (0.51 4.10 30.14) = 99.569% kept HB2 SER 67 - HN TYR 22 11.16 +/- 0.87 6.337% * 2.8667% (0.55 0.11 0.02) = 0.285% kept HA LYS+ 69 - HN TYR 22 10.48 +/- 0.71 7.871% * 0.7407% (0.14 0.11 0.02) = 0.091% HA ALA 65 - HN TYR 22 15.55 +/- 1.36 2.334% * 0.3951% (0.43 0.02 0.02) = 0.014% HA LYS+ 58 - HN TYR 22 15.91 +/- 1.67 2.438% * 0.2927% (0.32 0.02 0.02) = 0.011% HA ASN 29 - HN TYR 22 13.94 +/- 1.10 3.463% * 0.1940% (0.21 0.02 0.02) = 0.011% HA ASP- 30 - HN TYR 22 12.27 +/- 0.91 4.951% * 0.1023% (0.11 0.02 0.02) = 0.008% HA LYS+ 66 - HN TYR 22 15.13 +/- 0.65 2.464% * 0.1595% (0.18 0.02 0.02) = 0.006% HA ASP- 70 - HN TYR 22 14.44 +/- 0.43 2.896% * 0.0798% (0.09 0.02 0.02) = 0.004% HA ARG+ 110 - HN TYR 22 42.67 +/-12.91 0.374% * 0.2125% (0.23 0.02 0.02) = 0.001% Distance limit 5.09 A violated in 0 structures by 0.14 A, kept. Peak 1748 (4.04, 8.54, 121.66 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 6.46, residual support = 110.6: HD2 PRO 23 - HN TYR 22 4.49 +/- 0.16 97.178% * 99.6173% (0.55 6.46 110.62) = 99.996% kept HA1 GLY 40 - HN TYR 22 17.66 +/- 1.44 1.743% * 0.1682% (0.30 0.02 0.02) = 0.003% HB THR 106 - HN TYR 22 33.32 +/-10.86 0.842% * 0.0712% (0.13 0.02 0.02) = 0.001% HA VAL 114 - HN TYR 22 53.52 +/-14.77 0.237% * 0.1433% (0.25 0.02 0.02) = 0.000% Distance limit 5.38 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 = 0.292, support = 2.69, residual support = 19.6: HB2 TYR 5 - HN TYR 22 4.68 +/- 0.29 60.900% * 52.5061% (0.32 2.51 24.11) = 66.135% kept HB2 ASP- 6 - HN TYR 22 5.72 +/- 0.42 35.212% * 46.4300% (0.23 3.06 10.77) = 33.814% kept HG2 GLU- 36 - HN TYR 22 13.11 +/- 1.31 3.025% * 0.7326% (0.56 0.02 0.02) = 0.046% QB ASN 88 - HN TYR 22 20.09 +/- 1.65 0.864% * 0.3314% (0.25 0.02 0.02) = 0.006% Distance limit 5.40 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 = 0.502, support = 2.68, residual support = 20.9: HB3 TYR 5 - HN TYR 22 3.83 +/- 0.39 62.806% * 51.3770% (0.54 2.53 24.11) = 76.328% kept HB3 ASP- 6 - HN TYR 22 5.73 +/- 0.50 21.357% * 46.6087% (0.39 3.17 10.77) = 23.546% kept HB3 ASP- 75 - HN TYR 22 8.39 +/- 0.90 6.999% * 0.3958% (0.52 0.02 0.02) = 0.066% QG MET 18 - HN TYR 22 10.39 +/- 1.14 3.760% * 0.2256% (0.30 0.02 0.02) = 0.020% HB3 HIS 80 - HN TYR 22 13.62 +/- 0.89 1.522% * 0.4278% (0.57 0.02 0.02) = 0.015% QE LYS+ 99 - HN TYR 22 21.81 +/- 7.14 1.476% * 0.2773% (0.37 0.02 0.02) = 0.010% QB ASN 29 - HN TYR 22 13.60 +/- 0.97 1.563% * 0.2600% (0.34 0.02 0.02) = 0.010% HB3 ASP- 93 - HN TYR 22 22.76 +/- 4.52 0.518% * 0.4278% (0.57 0.02 0.02) = 0.005% Distance limit 4.92 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 = 0.481, support = 5.29, residual support = 47.3: HB3 LYS+ 20 - HN TYR 22 5.79 +/- 0.67 32.979% * 63.7935% (0.55 5.70 50.00) = 72.918% kept HG3 LYS+ 20 - HN TYR 22 6.74 +/- 1.35 24.850% * 24.5700% (0.23 5.15 50.00) = 21.162% kept HB3 LEU 68 - HN TYR 22 7.08 +/- 0.46 16.231% * 9.9517% (0.55 0.89 4.02) = 5.599% kept QG2 THR 2 - HN TYR 22 9.60 +/- 0.69 6.983% * 0.9196% (0.57 0.08 0.02) = 0.223% kept HG3 ARG+ 78 - HN TYR 22 11.31 +/- 0.85 4.156% * 0.2240% (0.55 0.02 0.02) = 0.032% QG2 THR 10 - HN TYR 22 11.80 +/- 0.73 3.708% * 0.2022% (0.49 0.02 0.02) = 0.026% QG2 THR 14 - HN TYR 22 13.51 +/- 1.83 3.208% * 0.2316% (0.57 0.02 0.02) = 0.026% QG2 THR 11 - HN TYR 22 11.73 +/- 1.54 4.031% * 0.0716% (0.18 0.02 0.02) = 0.010% HG3 LYS+ 32 - HN TYR 22 12.42 +/- 1.77 3.854% * 0.0358% (0.09 0.02 0.14) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1752 (0.99, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 28.2: QG2 VAL 43 - HN LEU 37 3.66 +/- 0.77 37.480% * 19.4529% (0.49 4.08 5.06) = 35.483% kept QG1 VAL 43 - HN LEU 37 4.02 +/- 0.86 31.848% * 14.8037% (0.64 2.38 5.06) = 22.945% kept QG1 VAL 38 - HN LEU 37 5.33 +/- 0.41 14.220% * 30.3627% (0.53 5.92 93.53) = 21.012% kept QG2 THR 41 - HN LEU 37 5.44 +/- 0.76 13.195% * 31.3502% (0.86 3.75 28.00) = 20.132% kept QG2 THR 10 - HN LEU 37 9.69 +/- 1.68 2.227% * 3.9309% (0.92 0.44 0.02) = 0.426% kept QG2 THR 62 - HN LEU 37 14.45 +/- 1.86 0.725% * 0.0317% (0.16 0.02 0.02) = 0.001% QG2 THR 106 - HN LEU 37 25.18 +/- 7.60 0.306% * 0.0680% (0.35 0.02 0.02) = 0.001% Distance limit 4.21 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 = 8.04, residual support = 84.5: QD1 LEU 35 - HN GLU- 36 4.28 +/- 0.64 90.260% * 99.6335% (0.39 8.04 84.50) = 99.960% kept QD2 LEU 68 - HN GLU- 36 9.72 +/- 1.43 9.740% * 0.3665% (0.57 0.02 0.02) = 0.040% Distance limit 5.19 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 = 0.692, support = 2.52, residual support = 20.8: QG2 VAL 38 - HN LEU 35 5.03 +/- 0.72 37.405% * 22.7112% (0.49 3.11 34.33) = 39.704% kept QG1 VAL 39 - HN LEU 35 6.93 +/- 1.31 17.375% * 34.4235% (0.98 2.34 23.86) = 27.954% kept QD1 LEU 37 - HN LEU 35 6.16 +/- 0.83 23.800% * 16.7866% (0.57 1.98 0.59) = 18.672% kept QG2 THR 10 - HN LEU 35 8.50 +/- 1.70 11.393% * 25.4239% (0.88 1.93 3.08) = 13.537% kept QG1 VAL 73 - HN LEU 35 9.83 +/- 1.87 7.242% * 0.2940% (0.98 0.02 0.02) = 0.100% QG1 VAL 97 - HN LEU 35 15.58 +/- 4.78 2.317% * 0.2940% (0.98 0.02 0.02) = 0.032% QG1 VAL 114 - HN LEU 35 41.97 +/-10.93 0.468% * 0.0668% (0.22 0.02 0.02) = 0.001% Distance limit 4.85 A violated in 0 structures by 0.02 A, kept. Peak 1755 (0.98, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.783, support = 5.14, residual support = 7.22: QG2 VAL 43 - HN LEU 35 3.87 +/- 1.16 36.721% * 43.7338% (0.84 6.11 7.00) = 72.800% kept QG1 VAL 43 - HN LEU 35 4.19 +/- 1.14 31.692% * 8.2143% (0.38 2.55 7.00) = 11.801% kept QG2 THR 41 - HN LEU 35 7.87 +/- 1.12 6.219% * 27.8359% (0.99 3.28 1.61) = 7.847% kept QG2 THR 10 - HN LEU 35 8.50 +/- 1.70 6.126% * 16.3251% (0.99 1.93 3.08) = 4.533% kept QG1 VAL 38 - HN LEU 35 5.51 +/- 0.76 17.222% * 3.8645% (0.28 1.62 34.33) = 3.017% kept QG2 THR 106 - HN LEU 35 25.60 +/- 8.21 2.022% * 0.0264% (0.15 0.02 0.02) = 0.002% Distance limit 4.79 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 = 0.833, support = 9.18, residual support = 237.0: O HB3 LEU 35 - HN LEU 35 3.06 +/- 0.53 63.389% * 95.9743% (0.84 10.0 9.21 237.81) = 99.669% kept QG2 THR 10 - HN LEU 35 8.50 +/- 1.70 5.467% * 3.2577% (0.29 1.0 1.93 3.08) = 0.292% kept HB2 LYS+ 20 - HN LEU 35 7.41 +/- 1.91 9.786% * 0.1146% (1.00 1.0 0.02 0.02) = 0.018% HG2 LYS+ 20 - HN LEU 35 6.84 +/- 1.59 11.099% * 0.0472% (0.41 1.0 0.02 0.02) = 0.009% HB3 LEU 28 - HN LEU 35 10.26 +/- 0.94 2.241% * 0.1146% (1.00 1.0 0.02 0.02) = 0.004% HG3 ARG+ 47 - HN LEU 35 11.76 +/- 1.71 2.103% * 0.0920% (0.80 1.0 0.02 0.02) = 0.003% HB3 LEU 7 - HN LEU 35 11.59 +/- 1.48 1.522% * 0.0651% (0.57 1.0 0.02 0.02) = 0.002% QG LYS+ 109 - HN LEU 35 32.89 +/-10.62 0.655% * 0.0920% (0.80 1.0 0.02 0.02) = 0.001% HG LEU 28 - HN LEU 35 9.48 +/- 0.95 2.719% * 0.0201% (0.18 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN LEU 35 16.20 +/- 1.58 0.547% * 0.0704% (0.61 1.0 0.02 0.02) = 0.001% HG3 LYS+ 58 - HN LEU 35 17.17 +/- 1.80 0.437% * 0.0559% (0.49 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HN LEU 35 61.50 +/-14.06 0.035% * 0.0960% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.517, support = 6.58, residual support = 75.1: HD3 LYS+ 34 - HN LEU 35 4.78 +/- 0.75 31.174% * 29.8994% (0.49 7.23 97.45) = 39.634% kept HG2 LYS+ 34 - HN LEU 35 4.70 +/- 0.95 31.572% * 26.1707% (0.41 7.50 97.45) = 35.135% kept HD3 LYS+ 33 - HN LEU 35 6.67 +/- 0.92 15.240% * 28.3188% (0.65 5.15 12.11) = 18.352% kept HB3 LEU 37 - HN LEU 35 7.23 +/- 0.91 10.679% * 15.0726% (0.90 1.98 0.59) = 6.844% kept HB VAL 73 - HN LEU 35 12.21 +/- 1.69 2.317% * 0.1167% (0.69 0.02 0.02) = 0.011% HB3 GLN 49 - HN LEU 35 13.11 +/- 1.45 1.810% * 0.1030% (0.61 0.02 0.02) = 0.008% QD LYS+ 66 - HN LEU 35 14.53 +/- 1.28 1.184% * 0.1099% (0.65 0.02 0.02) = 0.006% HB2 ARG+ 47 - HN LEU 35 11.58 +/- 1.27 2.637% * 0.0424% (0.25 0.02 0.02) = 0.005% HB3 LYS+ 58 - HN LEU 35 16.20 +/- 1.58 0.905% * 0.0497% (0.29 0.02 0.02) = 0.002% QD LYS+ 92 - HN LEU 35 17.40 +/- 3.98 1.576% * 0.0262% (0.15 0.02 0.02) = 0.002% HB2 LEU 57 - HN LEU 35 17.84 +/- 1.37 0.662% * 0.0378% (0.22 0.02 0.02) = 0.001% QB ARG+ 115 - HN LEU 35 47.46 +/-12.23 0.199% * 0.0297% (0.18 0.02 0.02) = 0.000% QD LYS+ 120 - HN LEU 35 62.42 +/-13.80 0.045% * 0.0230% (0.14 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.04 A, kept. Peak 1758 (1.97, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.915, support = 5.41, residual support = 54.2: HB3 GLU- 36 - HN LEU 35 5.64 +/- 0.58 28.739% * 60.5694% (0.87 6.73 84.50) = 58.340% kept HB2 LYS+ 33 - HN LEU 35 5.37 +/- 0.36 32.555% * 37.4120% (0.99 3.64 12.11) = 40.819% kept HB2 MET 46 - HN LEU 35 7.82 +/- 1.45 14.972% * 1.5178% (0.57 0.26 0.02) = 0.762% kept HG3 PRO 23 - HN LEU 35 9.52 +/- 1.18 6.812% * 0.1800% (0.87 0.02 0.02) = 0.041% HB3 MET 26 - HN LEU 35 8.84 +/- 1.34 8.868% * 0.0708% (0.34 0.02 0.02) = 0.021% HG2 PRO 17 - HN LEU 35 16.30 +/- 2.38 1.362% * 0.1662% (0.80 0.02 0.02) = 0.008% QG MET 102 - HN LEU 35 20.51 +/- 6.74 4.151% * 0.0320% (0.15 0.02 0.02) = 0.004% HB2 GLU- 19 - HN LEU 35 13.04 +/- 1.49 2.541% * 0.0518% (0.25 0.02 0.02) = 0.004% Distance limit 3.96 A violated in 0 structures by 0.76 A, kept. Peak 1759 (2.76, 8.06, 118.07 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.6, residual support = 84.5: HG2 GLU- 36 - HN LEU 35 4.31 +/- 0.70 89.260% * 99.4228% (0.92 6.60 84.50) = 99.978% kept QB ASN 88 - HN LEU 35 14.96 +/- 2.36 3.393% * 0.2494% (0.76 0.02 0.02) = 0.010% HB2 ASP- 6 - HN LEU 35 14.30 +/- 1.50 3.144% * 0.2370% (0.73 0.02 0.02) = 0.008% HB2 TYR 5 - HN LEU 35 13.02 +/- 1.60 4.202% * 0.0907% (0.28 0.02 0.02) = 0.004% Distance limit 5.36 A violated in 0 structures by 0.03 A, kept. Peak 1760 (3.07, 7.73, 118.92 ppm): 5 chemical-shift based assignments, quality = 0.794, support = 8.05, residual support = 234.2: HE2 LYS+ 34 - HN LYS+ 34 5.09 +/- 0.49 82.765% * 99.0426% (0.79 8.06 234.36) = 99.947% kept HD2 ARG+ 47 - HN LYS+ 34 13.30 +/- 1.72 6.415% * 0.2735% (0.88 0.02 0.02) = 0.021% HB2 ASN 12 - HN LYS+ 34 14.39 +/- 3.03 6.102% * 0.2459% (0.79 0.02 0.02) = 0.018% HB2 PHE 91 - HN LYS+ 34 18.23 +/- 3.39 3.196% * 0.2717% (0.88 0.02 0.02) = 0.011% HB2 TYR 107 - HN LYS+ 34 31.72 +/- 9.03 1.523% * 0.1663% (0.54 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1761 (2.51, 7.73, 118.92 ppm): 4 chemical-shift based assignments, quality = 0.883, support = 1.39, residual support = 5.2: HB3 ASP- 30 - HN LYS+ 34 6.28 +/- 0.69 74.112% * 97.7146% (0.88 1.39 5.21) = 99.720% kept HB3 ASP- 63 - HN LYS+ 34 13.77 +/- 1.09 7.746% * 1.4065% (0.88 0.02 0.02) = 0.150% kept QB MET 96 - HN LYS+ 34 17.15 +/- 5.97 12.817% * 0.6320% (0.40 0.02 0.02) = 0.112% kept QB ASP- 15 - HN LYS+ 34 17.14 +/- 2.55 5.325% * 0.2469% (0.16 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 4 structures by 0.77 A, kept. Peak 1762 (2.62, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.598, support = 5.8, residual support = 40.4: HE3 LYS+ 32 - HN LYS+ 33 4.80 +/- 0.82 45.467% * 70.0252% (0.55 7.03 53.62) = 75.116% kept QB ASN 29 - HN LYS+ 33 5.34 +/- 0.41 36.741% * 28.6293% (0.75 2.09 0.62) = 24.816% kept QB MET 102 - HN LYS+ 33 19.82 +/- 6.31 4.422% * 0.2124% (0.58 0.02 0.02) = 0.022% QE LYS+ 99 - HN LYS+ 33 18.11 +/- 5.92 2.003% * 0.2629% (0.72 0.02 0.02) = 0.012% HB3 ASP- 70 - HN LYS+ 33 14.78 +/- 0.82 1.708% * 0.2256% (0.62 0.02 0.02) = 0.009% HB3 ASP- 6 - HN LYS+ 33 16.54 +/- 1.42 1.230% * 0.2509% (0.69 0.02 0.02) = 0.007% HB3 ASP- 93 - HN LYS+ 33 18.07 +/- 5.53 2.888% * 0.0819% (0.22 0.02 0.02) = 0.006% HB3 HIS 80 - HN LYS+ 33 14.55 +/- 1.63 1.931% * 0.1013% (0.28 0.02 0.02) = 0.005% HB3 ASP- 75 - HN LYS+ 33 18.53 +/- 1.37 0.871% * 0.1598% (0.44 0.02 0.02) = 0.003% HB3 TYR 5 - HN LYS+ 33 12.80 +/- 1.30 2.739% * 0.0507% (0.14 0.02 0.02) = 0.003% Distance limit 5.12 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 = 0.627, support = 7.17, residual support = 119.8: HE3 LYS+ 32 - HN LYS+ 32 4.90 +/- 0.61 43.738% * 65.4268% (0.57 8.75 164.77) = 71.280% kept QB ASN 29 - HN LYS+ 32 5.35 +/- 0.23 34.278% * 33.5631% (0.78 3.26 8.16) = 28.657% kept QB MET 102 - HN LYS+ 32 19.93 +/- 6.07 4.911% * 0.1595% (0.60 0.02 0.02) = 0.020% HB3 ASP- 70 - HN LYS+ 32 12.86 +/- 1.20 2.757% * 0.1693% (0.64 0.02 0.02) = 0.012% HB3 ASP- 6 - HN LYS+ 32 15.62 +/- 1.94 1.554% * 0.1884% (0.71 0.02 0.02) = 0.007% QE LYS+ 99 - HN LYS+ 32 18.15 +/- 5.38 1.429% * 0.1974% (0.75 0.02 0.02) = 0.007% HB3 ASP- 93 - HN LYS+ 32 17.75 +/- 5.38 3.245% * 0.0615% (0.23 0.02 0.02) = 0.005% HB3 HIS 80 - HN LYS+ 32 13.06 +/- 1.92 2.618% * 0.0761% (0.29 0.02 0.02) = 0.005% HB3 TYR 5 - HN LYS+ 32 11.34 +/- 1.85 4.318% * 0.0380% (0.14 0.02 0.02) = 0.004% HB3 ASP- 75 - HN LYS+ 32 17.03 +/- 1.94 1.153% * 0.1200% (0.45 0.02 0.02) = 0.003% Distance limit 5.33 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 = 0.854, support = 4.42, residual support = 11.3: QD1 LEU 31 - HN LYS+ 33 4.94 +/- 0.87 47.789% * 48.3744% (0.83 4.60 17.77) = 57.056% kept QD1 ILE 48 - HN LYS+ 33 5.67 +/- 0.94 35.836% * 47.7367% (0.89 4.23 2.66) = 42.222% kept QG2 THR 10 - HN LYS+ 33 9.87 +/- 1.87 7.629% * 3.7417% (0.20 1.50 1.24) = 0.705% kept QG1 VAL 4 - HN LYS+ 33 10.69 +/- 1.16 5.483% * 0.1021% (0.40 0.02 0.02) = 0.014% QB ALA 24 - HN LYS+ 33 12.18 +/- 0.88 3.264% * 0.0451% (0.18 0.02 0.02) = 0.004% Distance limit 5.49 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 = 0.75, support = 3.41, residual support = 13.2: HB3 LEU 31 - HN LYS+ 33 5.53 +/- 0.46 35.527% * 59.0077% (0.72 4.17 17.77) = 70.124% kept HG12 ILE 48 - HN LYS+ 33 6.49 +/- 1.55 27.186% * 28.5846% (0.88 1.65 2.66) = 25.994% kept QG2 THR 10 - HN LYS+ 33 9.87 +/- 1.87 10.216% * 10.8529% (0.37 1.50 1.24) = 3.709% kept QG LYS+ 92 - HN LYS+ 33 16.73 +/- 4.36 4.345% * 0.3505% (0.89 0.02 0.02) = 0.051% QG LYS+ 21 - HN LYS+ 33 12.22 +/- 1.04 3.454% * 0.3264% (0.83 0.02 0.02) = 0.038% HB3 LYS+ 21 - HN LYS+ 33 12.89 +/- 1.32 2.990% * 0.2429% (0.62 0.02 0.02) = 0.024% HG13 ILE 79 - HN LYS+ 33 11.66 +/- 1.40 4.417% * 0.1585% (0.40 0.02 0.02) = 0.023% HG2 LYS+ 20 - HN LYS+ 33 10.00 +/- 1.67 7.495% * 0.0619% (0.16 0.02 0.02) = 0.016% QG LYS+ 99 - HN LYS+ 33 17.81 +/- 5.69 2.487% * 0.1585% (0.40 0.02 0.02) = 0.013% HB3 LYS+ 58 - HN LYS+ 33 16.17 +/- 1.57 1.496% * 0.1232% (0.31 0.02 0.02) = 0.006% QB ALA 116 - HN LYS+ 33 46.21 +/-12.05 0.387% * 0.1327% (0.34 0.02 0.02) = 0.002% Distance limit 5.19 A violated in 0 structures by 0.03 A, kept. Peak 1766 (0.34, 8.74, 117.35 ppm): 1 chemical-shift based assignment, quality = 0.926, support = 9.47, residual support = 151.9: QD2 LEU 31 - HN LYS+ 32 3.31 +/- 0.85 100.000% *100.0000% (0.93 9.47 151.90) = 100.000% kept Distance limit 5.21 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 = 0.21, support = 0.02, residual support = 0.02: HA LEU 50 - HN LEU 31 12.37 +/- 1.00 92.323% * 88.1411% (0.21 0.02 0.02) = 98.894% kept HA LEU 50 - HN ARG+ 115 55.03 +/-14.59 7.677% * 11.8589% (0.03 0.02 0.02) = 1.106% kept Distance limit 5.46 A violated in 20 structures by 6.89 A, eliminated. Peak unassigned. Peak 1768 (3.58, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.681, support = 0.02, residual support = 0.02: HA2 GLY 25 - HN LEU 31 9.10 +/- 1.23 45.105% * 38.9909% (0.80 0.02 0.02) = 57.141% kept HA ALA 24 - HN LEU 31 9.16 +/- 0.98 45.160% * 26.4284% (0.54 0.02 0.02) = 38.778% kept HD3 PRO 17 - HN LEU 31 20.15 +/- 1.62 4.605% * 22.7219% (0.46 0.02 0.02) = 3.400% kept HA ALA 24 - HN ARG+ 115 55.95 +/-16.23 2.722% * 3.5558% (0.07 0.02 0.02) = 0.314% kept HA2 GLY 25 - HN ARG+ 115 55.99 +/-16.30 1.797% * 5.2460% (0.11 0.02 0.02) = 0.306% kept HD3 PRO 17 - HN ARG+ 115 55.24 +/-13.26 0.611% * 3.0571% (0.06 0.02 0.02) = 0.061% Distance limit 5.50 A violated in 18 structures by 2.48 A, eliminated. Peak unassigned. Peak 1769 (1.63, 8.07, 122.20 ppm): 13 chemical-shift based assignments, quality = 0.979, support = 0.88, residual support = 12.1: HD3 LYS+ 33 - HN ASP- 30 5.50 +/- 1.37 35.356% * 34.2730% (0.99 0.92 17.88) = 54.858% kept HD3 LYS+ 34 - HN ASP- 30 8.25 +/- 2.02 18.441% * 30.5961% (0.99 0.82 5.21) = 25.542% kept HG2 LYS+ 34 - HN ASP- 30 7.76 +/- 0.98 13.333% * 31.5382% (0.96 0.87 5.21) = 19.037% kept HB VAL 73 - HN ASP- 30 10.63 +/- 1.17 4.575% * 0.7369% (0.98 0.02 0.02) = 0.153% kept HB2 ARG+ 47 - HN ASP- 30 12.50 +/- 1.93 5.275% * 0.6279% (0.83 0.02 0.02) = 0.150% kept QD LYS+ 92 - HN ASP- 30 18.06 +/- 4.72 6.194% * 0.5164% (0.68 0.02 0.02) = 0.145% kept QD LYS+ 66 - HN ASP- 30 9.28 +/- 1.11 7.476% * 0.1017% (0.13 0.02 0.02) = 0.034% HB3 LEU 37 - HN ASP- 30 12.96 +/- 1.59 2.546% * 0.2320% (0.31 0.02 0.02) = 0.027% HB2 LEU 7 - HN ASP- 30 12.86 +/- 1.23 2.578% * 0.2090% (0.28 0.02 0.02) = 0.024% HB3 LYS+ 58 - HN ASP- 30 15.18 +/- 2.06 1.957% * 0.1709% (0.23 0.02 0.02) = 0.015% HG LEU 7 - HN ASP- 30 13.68 +/- 1.21 2.092% * 0.1160% (0.15 0.02 0.02) = 0.011% QD LYS+ 120 - HN ASP- 30 62.51 +/-13.92 0.087% * 0.4863% (0.64 0.02 0.02) = 0.002% QD LYS+ 119 - HN ASP- 30 59.04 +/-13.04 0.089% * 0.3955% (0.52 0.02 0.02) = 0.002% Distance limit 5.29 A violated in 0 structures by 0.03 A, kept. Peak 1770 (0.62, 8.07, 122.20 ppm): 5 chemical-shift based assignments, quality = 0.386, support = 0.675, residual support = 0.65: QD2 LEU 68 - HN ASP- 30 5.62 +/- 1.88 48.184% * 33.4042% (0.25 0.75 0.92) = 51.009% kept QD1 LEU 35 - HN ASP- 30 7.36 +/- 0.78 25.156% * 58.5991% (0.52 0.62 0.38) = 46.717% kept QB ALA 24 - HN ASP- 30 10.43 +/- 0.85 9.802% * 3.2977% (0.92 0.02 0.02) = 1.024% kept QG1 VAL 4 - HN ASP- 30 10.60 +/- 1.21 10.603% * 2.3110% (0.64 0.02 0.02) = 0.777% kept QG2 THR 10 - HN ASP- 30 11.94 +/- 1.58 6.254% * 2.3880% (0.16 0.08 0.02) = 0.473% kept Distance limit 5.50 A violated in 1 structures by 0.20 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 1771 (2.55, 7.25, 120.33 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 4.47, residual support = 35.6: HB3 ASP- 44 - HN MET 46 5.31 +/- 0.30 77.040% * 99.4072% (1.00 4.47 35.62) = 99.939% kept HB2 ASP- 90 - HN MET 46 13.47 +/- 2.27 7.929% * 0.3865% (0.87 0.02 0.02) = 0.040% QG MET 18 - HN MET 46 11.95 +/- 1.81 8.735% * 0.1375% (0.31 0.02 0.02) = 0.016% QB MET 96 - HN MET 46 15.07 +/- 4.53 6.297% * 0.0687% (0.15 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1772 (2.67, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 5.77, residual support = 35.6: HB2 ASP- 44 - HN MET 46 5.22 +/- 0.33 77.488% * 98.9682% (0.57 5.77 35.62) = 99.961% kept HB2 ASP- 93 - HN MET 46 13.82 +/- 4.92 18.091% * 0.1061% (0.18 0.02 0.02) = 0.025% HB2 ASP- 75 - HN MET 46 22.27 +/- 1.28 1.054% * 0.5255% (0.87 0.02 0.02) = 0.007% QB ASP- 105 - HN MET 46 23.29 +/- 6.18 2.895% * 0.1511% (0.25 0.02 0.02) = 0.006% QB ASP- 112 - HN MET 46 38.89 +/- 8.97 0.472% * 0.2491% (0.41 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1773 (2.99, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.902, support = 3.9, residual support = 60.9: HD3 ARG+ 47 - HN MET 46 7.26 +/- 2.08 29.107% * 85.5894% (0.90 4.87 78.50) = 76.362% kept HE2 LYS+ 32 - HN MET 46 5.40 +/- 3.59 56.604% * 13.5628% (0.92 0.75 4.03) = 23.532% kept HB3 PHE 91 - HN MET 46 11.76 +/- 3.13 12.081% * 0.2376% (0.61 0.02 0.02) = 0.088% HB2 TYR 100 - HN MET 46 19.19 +/- 5.03 1.562% * 0.2218% (0.57 0.02 0.02) = 0.011% HB2 ASP- 52 - HN MET 46 19.60 +/- 0.61 0.647% * 0.3883% (0.99 0.02 0.02) = 0.008% Distance limit 5.26 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 = 0.265, support = 0.02, residual support = 0.02: HE2 LYS+ 58 - HN ARG+ 47 15.26 +/- 1.88 40.243% * 40.4213% (0.32 0.02 0.02) = 54.101% kept HE2 LYS+ 34 - HN ARG+ 47 14.23 +/- 1.92 48.694% * 19.1574% (0.15 0.02 0.02) = 31.026% kept HB2 TYR 107 - HN ARG+ 47 30.81 +/- 7.98 11.063% * 40.4213% (0.32 0.02 0.02) = 14.873% kept Distance limit 5.37 A violated in 20 structures by 7.42 A, eliminated. Peak unassigned. Peak 1775 (1.79, 7.78, 115.55 ppm): 4 chemical-shift based assignments, quality = 0.738, support = 0.02, residual support = 0.02: HB2 LEU 61 - HN SER 45 11.17 +/- 2.11 48.345% * 19.9036% (0.63 0.02 0.02) = 41.812% kept HD2 LYS+ 20 - HN SER 45 14.53 +/- 3.27 28.095% * 25.1344% (0.79 0.02 0.02) = 30.684% kept HB3 LYS+ 66 - HN SER 45 18.44 +/- 2.78 16.638% * 25.9863% (0.82 0.02 0.02) = 18.788% kept QB GLU- 3 - HN SER 45 22.12 +/- 1.02 6.923% * 28.9757% (0.91 0.02 0.02) = 8.716% kept Distance limit 4.64 A violated in 19 structures by 5.52 A, eliminated. Peak unassigned. Peak 1776 (1.80, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.392, support = 4.55, residual support = 33.1: HB3 MET 46 - HN ASP- 44 5.09 +/- 0.42 57.821% * 76.9108% (0.40 4.79 35.62) = 93.037% kept HB2 LEU 35 - HN ASP- 44 8.31 +/- 1.48 16.912% * 16.4235% (0.28 1.48 0.02) = 5.811% kept HG LEU 35 - HN ASP- 44 9.93 +/- 1.27 8.806% * 6.0167% (0.28 0.54 0.02) = 1.108% kept HD2 LYS+ 20 - HN ASP- 44 13.72 +/- 3.23 8.545% * 0.1381% (0.17 0.02 0.02) = 0.025% HB2 LEU 61 - HN ASP- 44 12.29 +/- 2.08 5.621% * 0.0766% (0.10 0.02 0.02) = 0.009% HB3 LYS+ 66 - HN ASP- 44 18.49 +/- 2.63 1.486% * 0.1532% (0.19 0.02 0.02) = 0.005% QB GLU- 3 - HN ASP- 44 21.42 +/- 1.24 0.809% * 0.2811% (0.35 0.02 0.02) = 0.005% Distance limit 5.09 A violated in 0 structures by 0.13 A, kept. Peak 1777 (2.70, 7.78, 115.55 ppm): 3 chemical-shift based assignments, quality = 0.79, support = 7.24, residual support = 51.7: HB2 ASP- 44 - HN SER 45 3.58 +/- 0.47 89.288% * 99.4896% (0.79 7.24 51.70) = 99.964% kept HB2 ASP- 93 - HN SER 45 14.18 +/- 5.22 10.114% * 0.3056% (0.88 0.02 0.02) = 0.035% HB3 PHE 51 - HN SER 45 19.67 +/- 0.82 0.598% * 0.2048% (0.59 0.02 0.02) = 0.001% Distance limit 4.49 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 = 4.16, residual support = 75.2: HB3 ASP- 44 - HN VAL 43 5.58 +/- 0.40 79.223% * 99.2148% (0.46 4.16 75.32) = 99.896% kept HB2 ASP- 90 - HN VAL 43 16.57 +/- 3.44 10.561% * 0.5709% (0.56 0.02 0.02) = 0.077% QB MET 96 - HN VAL 43 15.93 +/- 5.56 10.216% * 0.2143% (0.21 0.02 0.02) = 0.028% Distance limit 5.50 A violated in 0 structures by 0.21 A, kept. Peak 1779 (1.97, 8.90, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.541, support = 3.66, residual support = 34.6: HB3 GLU- 36 - HN VAL 43 2.72 +/- 1.35 65.411% * 51.1129% (0.56 3.87 36.30) = 78.282% kept HB2 MET 46 - HN VAL 43 5.48 +/- 1.13 21.355% * 37.3766% (0.48 3.26 32.71) = 18.689% kept HB2 LYS+ 33 - HN VAL 43 7.51 +/- 1.63 11.673% * 11.0587% (0.51 0.91 1.95) = 3.023% kept HG3 PRO 23 - HN VAL 43 15.02 +/- 1.51 0.725% * 0.2643% (0.56 0.02 0.02) = 0.004% HG2 PRO 17 - HN VAL 43 17.88 +/- 2.50 0.335% * 0.1286% (0.27 0.02 0.02) = 0.001% HB2 LEU 71 - HN VAL 43 16.70 +/- 1.74 0.501% * 0.0588% (0.12 0.02 0.02) = 0.001% Distance limit 5.20 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 = 0.873, support = 6.14, residual support = 30.0: HB3 GLU- 36 - HN THR 42 3.61 +/- 1.37 68.310% * 75.4777% (0.89 6.56 33.20) = 90.219% kept HB2 MET 46 - HN THR 42 6.72 +/- 1.45 23.819% * 23.2612% (0.77 2.33 0.25) = 9.695% kept HB2 LYS+ 33 - HN THR 42 9.60 +/- 1.37 5.223% * 0.8676% (0.82 0.08 0.02) = 0.079% HG3 PRO 23 - HN THR 42 17.19 +/- 1.75 1.058% * 0.2302% (0.89 0.02 0.02) = 0.004% HG2 PRO 17 - HN THR 42 18.15 +/- 1.94 0.865% * 0.1121% (0.43 0.02 0.02) = 0.002% HB2 LEU 71 - HN THR 42 19.13 +/- 1.56 0.726% * 0.0513% (0.20 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1781 (2.74, 7.71, 110.13 ppm): 3 chemical-shift based assignments, quality = 0.397, support = 8.1, residual support = 33.2: HG2 GLU- 36 - HN THR 42 5.71 +/- 0.90 94.334% * 99.3326% (0.40 8.10 33.20) = 99.978% kept HB2 TYR 5 - HN THR 42 19.95 +/- 1.87 3.294% * 0.5456% (0.88 0.02 0.02) = 0.019% HB3 PHE 51 - HN THR 42 21.36 +/- 1.17 2.373% * 0.1217% (0.20 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 2 structures by 0.46 A, kept. Peak 1782 (2.76, 7.33, 113.21 ppm): 4 chemical-shift based assignments, quality = 0.841, support = 8.95, residual support = 54.6: HG2 GLU- 36 - HN THR 41 5.13 +/- 0.84 83.605% * 99.5740% (0.84 8.96 54.66) = 99.967% kept QB ASN 88 - HN THR 41 12.86 +/- 2.87 11.706% * 0.1841% (0.70 0.02 0.02) = 0.026% HB2 ASP- 6 - HN THR 41 19.14 +/- 1.62 2.432% * 0.1749% (0.66 0.02 0.02) = 0.005% HB2 TYR 5 - HN THR 41 19.23 +/- 1.43 2.258% * 0.0670% (0.25 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 2 structures by 0.20 A, kept. Peak 1783 (2.41, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.56, support = 0.02, residual support = 0.02: HG3 MET 26 - HN THR 41 15.49 +/- 1.47 82.201% * 48.3894% (0.55 0.02 0.02) = 81.239% kept HB3 ASP- 55 - HN THR 41 26.99 +/- 2.55 17.799% * 51.6106% (0.59 0.02 0.02) = 18.761% kept Distance limit 5.50 A violated in 20 structures by 9.87 A, eliminated. Peak unassigned. Peak 1784 (1.36, 7.34, 117.87 ppm): 11 chemical-shift based assignments, quality = 0.236, support = 5.5, residual support = 31.8: HB3 LEU 35 - HN VAL 38 4.96 +/- 0.52 49.929% * 74.6591% (0.22 5.91 34.33) = 92.567% kept HB2 LYS+ 20 - HN VAL 38 8.55 +/- 1.88 16.432% * 10.0688% (0.54 0.33 0.02) = 4.108% kept QG2 THR 10 - HN VAL 38 9.36 +/- 1.52 11.684% * 9.8151% (0.23 0.75 0.02) = 2.848% kept QG LYS+ 109 - HN VAL 38 32.36 +/-10.73 10.366% * 0.9359% (0.82 0.02 0.02) = 0.241% kept HG3 ARG+ 47 - HN VAL 38 14.12 +/- 1.85 3.007% * 0.9359% (0.82 0.02 0.02) = 0.070% HB3 LEU 7 - HN VAL 38 14.00 +/- 1.52 2.549% * 1.0139% (0.89 0.02 0.02) = 0.064% HG LEU 28 - HN VAL 38 13.79 +/- 1.10 2.740% * 0.7362% (0.64 0.02 0.02) = 0.050% HB3 LEU 28 - HN VAL 38 14.66 +/- 1.13 2.261% * 0.6149% (0.54 0.02 0.02) = 0.035% HB3 LYS+ 58 - HN VAL 38 19.73 +/- 1.34 0.893% * 0.7145% (0.63 0.02 0.02) = 0.016% QG LYS+ 119 - HN VAL 38 58.26 +/-13.41 0.070% * 0.2528% (0.22 0.02 0.02) = 0.000% QG LYS+ 120 - HN VAL 38 60.99 +/-14.18 0.068% * 0.2528% (0.22 0.02 0.02) = 0.000% Distance limit 5.21 A violated in 0 structures by 0.02 A, kept. Peak 1785 (4.27, 8.31, 116.54 ppm): 8 chemical-shift based assignments, quality = 0.952, support = 6.69, residual support = 23.9: HA LEU 35 - HN VAL 39 4.87 +/- 0.84 70.392% * 98.8927% (0.95 6.69 23.86) = 99.946% kept HA LYS+ 109 - HN VAL 39 36.24 +/-11.38 9.430% * 0.1982% (0.64 0.02 0.02) = 0.027% HA GLU- 94 - HN VAL 39 18.78 +/- 6.31 11.637% * 0.0473% (0.15 0.02 0.02) = 0.008% HB THR 62 - HN VAL 39 18.26 +/- 3.08 1.728% * 0.3064% (0.99 0.02 0.02) = 0.008% HA THR 111 - HN VAL 39 42.01 +/-11.48 1.255% * 0.2559% (0.82 0.02 0.02) = 0.005% HB2 SER 27 - HN VAL 39 16.83 +/- 0.76 1.996% * 0.1150% (0.37 0.02 0.02) = 0.003% HA LEU 71 - HN VAL 39 20.73 +/- 1.71 1.313% * 0.1373% (0.44 0.02 0.02) = 0.003% HA MET 26 - HN VAL 39 16.45 +/- 1.69 2.249% * 0.0473% (0.15 0.02 0.02) = 0.002% Distance limit 4.57 A violated in 3 structures by 0.45 A, kept. Peak 1786 (1.05, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.521, support = 4.19, residual support = 11.4: QG2 THR 10 - HN ILE 48 5.87 +/- 1.12 28.446% * 50.4550% (0.57 5.25 9.79) = 63.138% kept QB ALA 81 - HN ILE 48 4.81 +/- 1.03 46.503% * 9.7308% (0.31 1.89 23.83) = 19.907% kept HB3 LEU 50 - HN ILE 48 8.14 +/- 0.36 8.666% * 34.5795% (0.57 3.61 3.63) = 13.182% kept QD2 LEU 71 - HN ILE 48 7.56 +/- 1.54 16.386% * 5.2347% (0.57 0.55 0.02) = 3.773% kept Distance limit 5.05 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 = 0.842, support = 5.93, residual support = 110.1: HB3 HIS 80 - HN GLN 49 4.48 +/- 0.55 65.397% * 97.9112% (0.84 5.94 110.21) = 99.860% kept QB ASN 29 - HN GLN 49 11.32 +/- 1.64 12.787% * 0.3296% (0.84 0.02 0.02) = 0.066% HB3 TYR 5 - HN GLN 49 11.43 +/- 0.97 4.834% * 0.2525% (0.65 0.02 0.02) = 0.019% HB3 ASP- 93 - HN GLN 49 15.90 +/- 4.25 3.032% * 0.3070% (0.79 0.02 0.02) = 0.015% HB3 ASP- 6 - HN GLN 49 14.47 +/- 0.84 2.188% * 0.3477% (0.89 0.02 0.02) = 0.012% HB3 ASP- 75 - HN GLN 49 15.57 +/- 0.95 1.758% * 0.3643% (0.93 0.02 0.02) = 0.010% QG MET 18 - HN GLN 49 10.60 +/- 1.50 5.897% * 0.0917% (0.23 0.02 0.02) = 0.008% QE LYS+ 99 - HN GLN 49 18.24 +/- 4.08 1.525% * 0.3393% (0.87 0.02 0.02) = 0.008% HB3 ASP- 70 - HN GLN 49 13.78 +/- 1.52 2.582% * 0.0567% (0.15 0.02 0.02) = 0.002% Distance limit 5.25 A violated in 0 structures by 0.03 A, kept. Peak 1788 (2.64, 9.11, 125.01 ppm): 6 chemical-shift based assignments, quality = 0.467, support = 1.63, residual support = 16.2: HE3 LYS+ 32 - HN ILE 48 6.62 +/- 2.70 60.835% * 95.0887% (0.47 1.64 16.32) = 99.314% kept QB MET 102 - HN ILE 48 19.32 +/- 5.69 15.599% * 1.1067% (0.45 0.02 0.02) = 0.296% kept HB3 ASP- 70 - HN ILE 48 13.25 +/- 1.84 13.512% * 1.0516% (0.42 0.02 0.02) = 0.244% kept QB ASP- 105 - HN ILE 48 24.73 +/- 6.90 4.457% * 1.2988% (0.52 0.02 0.02) = 0.099% HB2 ASP- 75 - HN ILE 48 18.10 +/- 1.28 4.950% * 0.4026% (0.16 0.02 0.02) = 0.034% QB ASP- 112 - HN ILE 48 40.24 +/- 9.98 0.647% * 1.0516% (0.42 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 5 structures by 0.90 A, kept. Peak 1789 (1.84, 9.38, 126.12 ppm): 11 chemical-shift based assignments, quality = 0.765, support = 4.95, residual support = 51.3: HB2 LEU 50 - HN GLN 49 5.49 +/- 0.80 18.187% * 57.1713% (0.84 6.26 69.03) = 71.751% kept HB VAL 82 - HN GLN 49 7.15 +/- 0.98 8.246% * 19.5116% (0.82 2.21 9.85) = 11.103% kept QB GLU- 60 - HN GLN 49 4.16 +/- 0.91 36.296% * 3.8350% (0.23 1.51 6.98) = 9.605% kept HG2 LYS+ 32 - HN GLN 49 9.07 +/- 2.08 4.612% * 8.1057% (0.75 0.99 0.02) = 2.580% kept QB LYS+ 32 - HN GLN 49 7.45 +/- 2.42 9.152% * 4.0185% (0.82 0.45 0.02) = 2.538% kept HB3 MET 46 - HN GLN 49 7.95 +/- 0.71 5.239% * 4.5243% (0.21 2.00 0.02) = 1.636% kept HB2 LYS+ 58 - HN GLN 49 8.94 +/- 1.24 4.109% * 2.4653% (0.46 0.50 0.02) = 0.699% kept HG LEU 35 - HN GLN 49 8.83 +/- 2.77 6.146% * 0.0764% (0.35 0.02 0.02) = 0.032% HG3 PRO 17 - HN GLN 49 12.09 +/- 2.38 2.457% * 0.1701% (0.79 0.02 0.02) = 0.029% HB2 LEU 35 - HN GLN 49 9.22 +/- 2.30 4.769% * 0.0764% (0.35 0.02 0.02) = 0.025% HB2 LYS+ 69 - HN GLN 49 14.83 +/- 1.13 0.787% * 0.0453% (0.21 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1790 (1.05, 9.38, 126.12 ppm): 4 chemical-shift based assignments, quality = 0.798, support = 5.45, residual support = 28.1: QG2 THR 10 - HN GLN 49 4.72 +/- 1.30 34.695% * 30.1377% (0.92 4.39 4.46) = 40.162% kept HB3 LEU 50 - HN GLN 49 5.86 +/- 0.41 15.429% * 51.4314% (0.92 7.52 69.03) = 30.480% kept QB ALA 81 - HN GLN 49 4.15 +/- 0.75 43.176% * 17.5683% (0.49 4.79 18.21) = 29.135% kept QD2 LEU 71 - HN GLN 49 8.41 +/- 1.52 6.700% * 0.8627% (0.92 0.13 0.02) = 0.222% kept Distance limit 5.20 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 = 4.08, residual support = 44.0: QD2 LEU 57 - HN GLN 49 4.48 +/- 0.37 100.000% *100.0000% (0.61 4.08 44.02) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1793 (1.27, 8.38, 122.86 ppm): 30 chemical-shift based assignments, quality = 0.572, support = 6.78, residual support = 119.3: HG LEU 50 - HN LEU 50 4.60 +/- 0.16 23.861% * 59.2054% (0.73 7.07 168.71) = 65.183% kept HB3 LYS+ 58 - HN LEU 50 4.01 +/- 0.93 35.073% * 15.4794% (0.17 7.97 33.90) = 25.051% kept HG13 ILE 79 - HN LEU 50 6.53 +/- 0.88 11.029% * 13.7810% (0.61 1.98 10.51) = 7.013% kept HB3 LEU 61 - HN LEU 50 8.24 +/- 1.13 5.290% * 5.8267% (0.26 1.97 3.67) = 1.422% kept QG2 THR 10 - HN LEU 50 7.95 +/- 1.32 6.498% * 4.1960% (0.37 0.99 0.12) = 1.258% kept HG LEU 31 - HN LEU 50 9.46 +/- 1.38 3.428% * 0.1450% (0.64 0.02 0.02) = 0.023% QG LYS+ 99 - HN ASP- 104 11.09 +/- 1.58 2.283% * 0.1177% (0.52 0.02 0.02) = 0.012% HB3 LEU 31 - HN LEU 50 11.07 +/- 1.55 2.119% * 0.0778% (0.34 0.02 0.02) = 0.008% QB ALA 116 - HN LEU 50 48.04 +/-13.19 0.881% * 0.1506% (0.66 0.02 0.02) = 0.006% HB3 LEU 31 - HN ASP- 104 26.55 +/- 7.43 1.300% * 0.0659% (0.29 0.02 0.02) = 0.004% HG LEU 31 - HN ASP- 104 26.09 +/- 7.11 0.696% * 0.1228% (0.54 0.02 0.02) = 0.004% QG LYS+ 99 - HN LEU 50 19.95 +/- 4.29 0.507% * 0.1390% (0.61 0.02 0.02) = 0.003% HG13 ILE 79 - HN ASP- 104 27.78 +/- 8.15 0.439% * 0.1177% (0.52 0.02 0.02) = 0.002% QG LYS+ 21 - HN LEU 50 14.42 +/- 1.24 0.881% * 0.0536% (0.23 0.02 0.02) = 0.002% HG LEU 50 - HN ASP- 104 29.65 +/- 8.60 0.290% * 0.1418% (0.62 0.02 0.02) = 0.002% QG2 THR 10 - HN ASP- 104 21.02 +/- 6.21 0.567% * 0.0717% (0.31 0.02 0.02) = 0.002% HB3 LEU 61 - HN ASP- 104 26.46 +/- 7.58 0.541% * 0.0501% (0.22 0.02 0.02) = 0.001% QG LYS+ 21 - HN ASP- 104 27.06 +/- 8.25 0.512% * 0.0454% (0.20 0.02 0.02) = 0.001% QB ALA 116 - HN ASP- 104 31.97 +/- 4.22 0.117% * 0.1275% (0.56 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ASP- 104 29.93 +/- 8.78 0.286% * 0.0329% (0.14 0.02 0.02) = 0.000% QB ALA 116 - HN ARG+ 110 18.07 +/- 2.00 0.607% * 0.0074% (0.03 0.02 0.02) = 0.000% HG LEU 31 - HN ARG+ 110 39.25 +/-11.77 0.320% * 0.0072% (0.03 0.02 0.02) = 0.000% HG LEU 50 - HN ARG+ 110 42.11 +/-13.45 0.265% * 0.0083% (0.04 0.02 0.02) = 0.000% HB3 LEU 31 - HN ARG+ 110 39.55 +/-12.10 0.531% * 0.0038% (0.02 0.02 0.02) = 0.000% HG13 ILE 79 - HN ARG+ 110 40.52 +/-12.62 0.185% * 0.0069% (0.03 0.02 0.02) = 0.000% QG LYS+ 99 - HN ARG+ 110 26.05 +/- 3.17 0.176% * 0.0069% (0.03 0.02 0.02) = 0.000% QG LYS+ 21 - HN ARG+ 110 37.68 +/-12.23 0.451% * 0.0026% (0.01 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 32.40 +/- 8.92 0.274% * 0.0042% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 42.23 +/-13.77 0.439% * 0.0019% (0.01 0.02 0.02) = 0.000% HB3 LEU 61 - HN ARG+ 110 39.55 +/-11.02 0.155% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.638, support = 7.74, residual support = 33.7: HB3 LYS+ 58 - HN LEU 50 4.01 +/- 0.93 43.484% * 87.7517% (0.67 7.97 33.90) = 94.427% kept HG2 LYS+ 58 - HN LEU 50 5.24 +/- 0.96 24.888% * 8.0979% (0.12 4.19 33.90) = 4.987% kept QG2 THR 10 - HN LEU 50 7.95 +/- 1.32 8.659% * 2.4380% (0.15 0.99 0.12) = 0.522% kept HB2 ARG+ 74 - HN LEU 50 10.07 +/- 1.57 2.909% * 0.2484% (0.75 0.02 0.02) = 0.018% HG LEU 28 - HN LEU 50 7.87 +/- 1.95 8.084% * 0.0855% (0.26 0.02 0.02) = 0.017% QB ALA 65 - HN LEU 50 11.96 +/- 2.06 2.852% * 0.1520% (0.46 0.02 0.02) = 0.011% HB2 ARG+ 74 - HN ASP- 104 31.95 +/-10.64 1.358% * 0.2103% (0.64 0.02 0.02) = 0.007% HG3 LYS+ 66 - HN LEU 50 11.06 +/- 1.94 2.597% * 0.0625% (0.19 0.02 0.02) = 0.004% HB3 LYS+ 58 - HN ASP- 104 29.93 +/- 8.78 0.364% * 0.1863% (0.57 0.02 0.02) = 0.002% QB ALA 65 - HN ASP- 104 23.82 +/- 6.15 0.474% * 0.1287% (0.39 0.02 0.02) = 0.002% QG2 THR 10 - HN ASP- 104 21.02 +/- 6.21 0.731% * 0.0417% (0.13 0.02 0.02) = 0.001% QG LYS+ 119 - HN LEU 50 60.39 +/-13.94 0.122% * 0.2093% (0.64 0.02 0.02) = 0.001% HG LEU 28 - HN ASP- 104 26.37 +/- 6.74 0.270% * 0.0724% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ASP- 104 30.66 +/- 9.26 0.343% * 0.0327% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ASP- 104 29.57 +/- 7.13 0.163% * 0.0529% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 58 - HN ARG+ 110 42.23 +/-13.77 0.656% * 0.0109% (0.03 0.02 0.02) = 0.000% QG LYS+ 119 - HN ASP- 104 43.82 +/- 4.98 0.038% * 0.1772% (0.54 0.02 0.02) = 0.000% HB2 ARG+ 74 - HN ARG+ 110 43.67 +/-15.52 0.399% * 0.0123% (0.04 0.02 0.02) = 0.000% QB ALA 65 - HN ARG+ 110 33.65 +/- 9.93 0.382% * 0.0075% (0.02 0.02 0.02) = 0.000% QG LYS+ 119 - HN ARG+ 110 29.37 +/- 2.73 0.155% * 0.0103% (0.03 0.02 0.02) = 0.000% QG2 THR 10 - HN ARG+ 110 32.40 +/- 8.92 0.341% * 0.0024% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 58 - HN ARG+ 110 42.83 +/-14.24 0.407% * 0.0019% (0.01 0.02 0.02) = 0.000% HG LEU 28 - HN ARG+ 110 39.46 +/-11.41 0.171% * 0.0042% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ARG+ 110 41.48 +/-12.71 0.155% * 0.0031% (0.01 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.01 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 = 8.49, residual support = 52.1: T HN ARG+ 78 - HN PHE 51 3.15 +/- 0.67 100.000% *100.0000% (0.24 10.00 8.49 52.15) = 100.000% kept Distance limit 4.94 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 = 0.158, support = 7.45, residual support = 101.9: HN LEU 50 - HN PHE 51 4.44 +/- 0.13 83.368% * 83.3967% (0.16 7.53 103.15) = 98.773% kept HN THR 11 - HN PHE 51 11.27 +/- 1.02 5.657% * 14.8282% (0.28 0.75 0.02) = 1.192% kept HN VAL 4 - HN PHE 51 15.75 +/- 0.50 1.900% * 0.3392% (0.24 0.02 0.02) = 0.009% HN ASP- 104 - HN PHE 51 29.41 +/- 9.07 1.202% * 0.4766% (0.34 0.02 0.02) = 0.008% HN ASN 88 - HN PHE 51 17.87 +/- 1.42 1.351% * 0.2404% (0.17 0.02 0.02) = 0.005% HN ASP- 105 - HN PHE 51 31.39 +/- 9.88 1.296% * 0.2404% (0.17 0.02 0.02) = 0.004% HN GLU- 3 - HN PHE 51 17.42 +/- 0.93 1.444% * 0.1853% (0.13 0.02 0.02) = 0.004% HN ASP- 83 - HN PHE 51 15.12 +/- 0.56 2.149% * 0.0977% (0.07 0.02 0.02) = 0.003% HN GLU- 101 - HN PHE 51 25.62 +/- 6.49 1.025% * 0.0977% (0.07 0.02 0.02) = 0.001% HN ASP- 112 - HN PHE 51 47.66 +/-14.02 0.610% * 0.0977% (0.07 0.02 0.02) = 0.001% Distance limit 5.47 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 = 43.0: T HN ASP- 52 - HN PHE 51 4.36 +/- 0.11 94.800% * 99.5063% (0.18 10.00 6.21 43.03) = 99.993% kept HN ASP- 93 - HN PHE 51 19.69 +/- 4.65 2.525% * 0.1825% (0.34 1.00 0.02 0.02) = 0.005% HN THR 111 - HN PHE 51 44.92 +/-13.47 0.653% * 0.1514% (0.28 1.00 0.02 0.02) = 0.001% HN ARG+ 115 - HN PHE 51 55.79 +/-15.26 0.610% * 0.1224% (0.23 1.00 0.02 0.02) = 0.001% HN ASP- 90 - HN PHE 51 18.14 +/- 1.37 1.413% * 0.0374% (0.07 1.00 0.02 0.02) = 0.001% 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 = 0.156, support = 7.56, residual support = 19.8: QD TYR 77 - HN PHE 51 3.75 +/- 0.60 89.026% * 95.3947% (0.16 7.60 19.88) = 99.408% kept QD TYR 22 - HN PHE 51 8.65 +/- 1.11 10.974% * 4.6053% (0.11 0.53 0.02) = 0.592% kept Distance limit 5.17 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 = 7.33, residual support = 157.9: QD PHE 51 - HN PHE 51 2.93 +/- 0.47 96.138% * 99.5836% (0.20 7.33 157.91) = 99.983% kept QD TYR 5 - HN PHE 51 9.03 +/- 0.56 3.862% * 0.4164% (0.30 0.02 0.02) = 0.017% Distance limit 4.13 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 = 103.1: O HA LEU 50 - HN PHE 51 2.23 +/- 0.06 98.235% * 99.9317% (0.33 10.0 7.21 103.15) = 99.999% kept HA ALA 81 - HN PHE 51 9.77 +/- 0.55 1.206% * 0.0474% (0.16 1.0 0.02 0.16) = 0.001% HA TYR 22 - HN PHE 51 12.88 +/- 1.03 0.559% * 0.0209% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.348, support = 2.87, residual support = 23.5: HA ILE 79 - HN PHE 51 3.77 +/- 0.50 85.690% * 84.1137% (0.35 2.90 23.76) = 98.899% kept HA THR 10 - HN PHE 51 10.07 +/- 0.96 5.155% * 14.7581% (0.30 0.59 0.02) = 1.044% kept HA ASP- 54 - HN PHE 51 9.55 +/- 0.60 6.163% * 0.5366% (0.32 0.02 0.02) = 0.045% HA ASP- 83 - HN PHE 51 16.05 +/- 0.55 1.216% * 0.3526% (0.21 0.02 0.02) = 0.006% HA ASN 12 - HN PHE 51 14.47 +/- 1.40 1.776% * 0.2390% (0.14 0.02 0.02) = 0.006% Distance limit 5.11 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 = 6.98, residual support = 157.9: O HA PHE 51 - HN PHE 51 2.92 +/- 0.01 92.372% * 99.7992% (0.28 10.0 6.98 157.91) = 99.996% kept HA LEU 7 - HN PHE 51 7.78 +/- 0.95 5.528% * 0.0311% (0.09 1.0 0.02 0.02) = 0.002% HA THR 11 - HN PHE 51 12.54 +/- 1.10 1.270% * 0.1041% (0.29 1.0 0.02 0.02) = 0.001% HA MET 46 - HN PHE 51 14.16 +/- 0.63 0.831% * 0.0656% (0.18 1.0 0.02 0.02) = 0.001% Distance limit 4.73 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 = 5.73, residual support = 151.2: HA LEU 57 - HN PHE 51 4.43 +/- 0.33 100.000% *100.0000% (0.13 5.73 151.15) = 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 = 0.317, support = 3.97, residual support = 20.9: QB TYR 77 - HN PHE 51 3.62 +/- 0.64 67.218% * 59.0331% (0.32 4.21 19.88) = 81.667% kept HB2 HIS 80 - HN PHE 51 5.80 +/- 0.80 23.440% * 37.2492% (0.29 2.94 26.10) = 17.969% kept HA ARG+ 74 - HN PHE 51 9.06 +/- 0.77 5.389% * 2.0812% (0.12 0.40 0.02) = 0.231% kept HD2 ARG+ 74 - HN PHE 51 10.14 +/- 1.13 3.954% * 1.6365% (0.34 0.11 0.02) = 0.133% kept Distance limit 5.45 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 = 7.09, residual support = 157.6: O HB2 PHE 51 - HN PHE 51 2.68 +/- 0.67 85.768% * 95.3548% (0.27 10.0 7.11 157.91) = 99.638% kept HE3 LYS+ 58 - HN PHE 51 7.70 +/- 0.73 6.983% * 4.1445% (0.18 1.0 1.26 78.66) = 0.353% kept HB2 ASP- 55 - HN PHE 51 9.22 +/- 0.80 3.360% * 0.1237% (0.35 1.0 0.02 11.07) = 0.005% HG2 MET 26 - HN PHE 51 14.55 +/- 2.12 1.538% * 0.1180% (0.33 1.0 0.02 0.02) = 0.002% HB3 TYR 107 - HN PHE 51 36.14 +/-11.62 0.577% * 0.0999% (0.28 1.0 0.02 0.02) = 0.001% HB3 PHE 91 - HN PHE 51 17.23 +/- 3.18 0.678% * 0.0656% (0.18 1.0 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN PHE 51 18.47 +/- 1.76 0.383% * 0.0656% (0.18 1.0 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN PHE 51 15.42 +/- 2.43 0.712% * 0.0278% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.39 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 = 6.98, residual support = 157.9: O HB3 PHE 51 - HN PHE 51 3.20 +/- 0.42 93.806% * 99.8737% (0.35 10.0 6.98 157.91) = 99.998% kept HB2 TYR 5 - HN PHE 51 9.12 +/- 0.55 4.725% * 0.0251% (0.09 1.0 0.02 0.02) = 0.001% HB2 ASP- 93 - HN PHE 51 19.81 +/- 5.14 1.027% * 0.0732% (0.25 1.0 0.02 0.02) = 0.001% HB2 ASP- 44 - HN PHE 51 20.04 +/- 0.90 0.441% * 0.0280% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.67 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 = 0.297, support = 0.02, residual support = 0.02: HB2 LEU 61 - HN PHE 51 11.68 +/- 1.52 36.017% * 19.9036% (0.24 0.02 0.02) = 29.705% kept HB3 LYS+ 66 - HN PHE 51 14.40 +/- 3.00 25.075% * 25.9863% (0.31 0.02 0.02) = 27.001% kept HD2 LYS+ 20 - HN PHE 51 13.91 +/- 1.12 21.485% * 25.1344% (0.30 0.02 0.02) = 22.376% kept QB GLU- 3 - HN PHE 51 14.79 +/- 0.85 17.423% * 28.9757% (0.35 0.02 0.02) = 20.919% kept Distance limit 4.78 A violated in 20 structures by 5.21 A, eliminated. Peak unassigned. Peak 1810 (0.72, 9.78, 127.35 ppm): 8 chemical-shift based assignments, quality = 0.208, support = 5.21, residual support = 41.7: QD1 ILE 79 - HN PHE 51 4.41 +/- 0.94 40.342% * 44.7030% (0.21 5.95 23.76) = 72.760% kept QD1 LEU 57 - HN PHE 51 6.95 +/- 0.48 11.753% * 34.0625% (0.21 4.53 151.15) = 16.151% kept QG2 ILE 48 - HN PHE 51 6.73 +/- 0.77 12.264% * 11.0225% (0.17 1.83 0.36) = 5.454% kept QG2 VAL 73 - HN PHE 51 6.08 +/- 1.01 21.230% * 5.2598% (0.20 0.75 0.02) = 4.505% kept QG2 THR 10 - HN PHE 51 8.88 +/- 1.26 5.870% * 4.6127% (0.13 0.99 0.02) = 1.092% kept QD2 LEU 35 - HN PHE 51 11.20 +/- 2.27 3.872% * 0.1403% (0.20 0.02 0.02) = 0.022% QG2 VAL 4 - HN PHE 51 13.78 +/- 0.46 1.334% * 0.1503% (0.21 0.02 0.02) = 0.008% QG1 VAL 82 - HN PHE 51 10.59 +/- 1.04 3.334% * 0.0490% (0.07 0.02 0.02) = 0.007% Distance limit 5.07 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 = 0.31, support = 8.0, residual support = 95.0: QD1 LEU 50 - HN PHE 51 3.47 +/- 0.97 45.211% * 72.7321% (0.33 8.28 103.15) = 90.044% kept QG2 ILE 79 - HN PHE 51 5.61 +/- 0.79 18.198% * 17.6020% (0.11 6.14 23.76) = 8.771% kept QG2 THR 10 - HN PHE 51 8.88 +/- 1.26 4.139% * 6.9691% (0.26 0.99 0.02) = 0.790% kept QD1 ILE 9 - HN PHE 51 8.67 +/- 2.17 7.315% * 0.8984% (0.25 0.13 0.02) = 0.180% kept QG2 ILE 9 - HN PHE 51 8.79 +/- 2.20 5.883% * 0.9160% (0.21 0.16 0.02) = 0.148% kept QD1 LEU 7 - HN PHE 51 6.25 +/- 0.87 10.013% * 0.1419% (0.27 0.02 0.02) = 0.039% QD1 LEU 68 - HN PHE 51 9.03 +/- 1.33 3.168% * 0.1757% (0.33 0.02 0.02) = 0.015% QG1 VAL 84 - HN PHE 51 14.37 +/- 1.01 0.886% * 0.1202% (0.23 0.02 0.02) = 0.003% QD2 LEU 37 - HN PHE 51 17.15 +/- 1.58 0.519% * 0.1821% (0.34 0.02 0.02) = 0.003% QG2 VAL 84 - HN PHE 51 12.59 +/- 0.96 1.443% * 0.0634% (0.12 0.02 0.02) = 0.003% HG LEU 71 - HN PHE 51 11.54 +/- 2.11 2.303% * 0.0368% (0.07 0.02 0.02) = 0.002% QG2 VAL 39 - HN PHE 51 15.43 +/- 1.71 0.782% * 0.1052% (0.20 0.02 0.02) = 0.002% QG1 VAL 114 - HN PHE 51 44.66 +/-12.66 0.138% * 0.0573% (0.11 0.02 0.02) = 0.000% Distance limit 4.80 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 = 0.175, support = 8.55, residual support = 96.7: HG LEU 50 - HN PHE 51 3.36 +/- 0.59 48.973% * 65.6957% (0.20 8.71 103.15) = 83.661% kept HB3 LYS+ 58 - HN PHE 51 4.43 +/- 0.46 24.515% * 19.2000% (0.06 9.16 78.66) = 12.239% kept HG13 ILE 79 - HN PHE 51 5.35 +/- 0.90 18.000% * 7.2826% (0.05 4.04 23.76) = 3.409% kept QG2 THR 10 - HN PHE 51 8.88 +/- 1.26 3.591% * 7.1806% (0.19 0.99 0.02) = 0.671% kept HG LEU 31 - HN PHE 51 11.07 +/- 1.80 1.715% * 0.2036% (0.27 0.02 0.02) = 0.009% HB3 LEU 61 - HN PHE 51 12.18 +/- 1.42 1.252% * 0.2640% (0.35 0.02 0.02) = 0.009% QG2 THR 85 - HN PHE 51 17.18 +/- 0.59 0.403% * 0.0909% (0.12 0.02 0.02) = 0.001% QB ALA 116 - HN PHE 51 49.10 +/-13.90 0.724% * 0.0466% (0.06 0.02 0.02) = 0.001% QG LYS+ 99 - HN PHE 51 21.38 +/- 5.36 0.827% * 0.0360% (0.05 0.02 0.02) = 0.001% Distance limit 3.87 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 = 0.261, support = 9.1, residual support = 78.1: HB3 LYS+ 58 - HN PHE 51 4.43 +/- 0.46 46.208% * 95.1973% (0.26 9.16 78.66) = 99.254% kept QG2 THR 10 - HN PHE 51 8.88 +/- 1.26 6.660% * 3.3474% (0.09 0.99 0.02) = 0.503% kept HB3 LEU 7 - HN PHE 51 6.01 +/- 0.84 21.262% * 0.2406% (0.30 0.02 0.02) = 0.115% kept HB2 ARG+ 74 - HN PHE 51 7.58 +/- 1.14 11.909% * 0.2711% (0.06 0.11 0.02) = 0.073% HG LEU 28 - HN PHE 51 11.08 +/- 2.24 4.825% * 0.2677% (0.34 0.02 0.02) = 0.029% HG3 ARG+ 47 - HN PHE 51 11.36 +/- 1.16 2.924% * 0.1794% (0.23 0.02 0.02) = 0.012% HB2 LYS+ 20 - HN PHE 51 11.41 +/- 1.19 3.071% * 0.0856% (0.11 0.02 0.02) = 0.006% HB3 LEU 28 - HN PHE 51 13.06 +/- 1.89 2.330% * 0.0856% (0.11 0.02 0.02) = 0.005% QG LYS+ 109 - HN PHE 51 36.10 +/-12.32 0.703% * 0.1794% (0.23 0.02 0.02) = 0.003% QG LYS+ 119 - HN PHE 51 61.48 +/-14.74 0.107% * 0.1459% (0.18 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.05 A, kept. Peak 1814 (1.07, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.243, support = 7.02, residual support = 100.1: HB3 LEU 50 - HN PHE 51 4.26 +/- 0.21 69.538% * 81.6860% (0.24 7.21 103.15) = 97.049% kept QG2 THR 10 - HN PHE 51 8.88 +/- 1.26 9.543% * 15.7941% (0.34 0.99 0.02) = 2.575% kept QB ALA 81 - HN PHE 51 8.61 +/- 0.49 8.912% * 2.2281% (0.35 0.14 0.16) = 0.339% kept QD2 LEU 71 - HN PHE 51 9.69 +/- 1.88 8.212% * 0.2265% (0.24 0.02 0.02) = 0.032% HG3 LYS+ 32 - HN PHE 51 13.42 +/- 2.64 3.795% * 0.0653% (0.07 0.02 0.02) = 0.004% Distance limit 5.04 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 = 0.977, support = 4.07, residual support = 6.71: QD1 LEU 50 - HN ASP- 52 4.30 +/- 0.85 63.065% * 78.9660% (0.98 4.16 6.88) = 97.577% kept QD1 LEU 7 - HN ASP- 52 9.06 +/- 1.28 12.064% * 4.9784% (0.98 0.26 0.02) = 1.177% kept QG2 THR 10 - HN ASP- 52 11.90 +/- 1.28 4.094% * 14.6189% (0.78 0.97 0.02) = 1.173% kept QD1 LEU 68 - HN ASP- 52 11.29 +/- 1.72 5.220% * 0.2663% (0.69 0.02 0.02) = 0.027% QD1 ILE 9 - HN ASP- 52 11.99 +/- 2.37 5.301% * 0.1594% (0.41 0.02 0.02) = 0.017% QG2 ILE 9 - HN ASP- 52 12.14 +/- 2.43 4.448% * 0.1197% (0.31 0.02 0.02) = 0.010% QG1 VAL 114 - HN ASP- 52 45.55 +/-14.10 1.104% * 0.2352% (0.61 0.02 0.02) = 0.005% QD2 LEU 37 - HN ASP- 52 20.49 +/- 1.58 0.780% * 0.2963% (0.76 0.02 0.02) = 0.005% QG2 VAL 38 - HN ASP- 52 17.05 +/- 1.86 1.519% * 0.1197% (0.31 0.02 0.02) = 0.004% QG1 VAL 84 - HN ASP- 52 16.70 +/- 0.97 1.351% * 0.1323% (0.34 0.02 0.02) = 0.004% QG2 VAL 39 - HN ASP- 52 18.72 +/- 1.62 1.055% * 0.1078% (0.28 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1816 (0.72, 8.24, 118.83 ppm): 8 chemical-shift based assignments, quality = 0.599, support = 5.98, residual support = 19.3: QD1 LEU 57 - HN ASP- 52 7.05 +/- 0.56 27.162% * 73.0671% (0.61 7.16 23.87) = 80.922% kept QD1 ILE 79 - HN ASP- 52 7.60 +/- 0.96 23.920% * 12.4228% (0.61 1.22 0.14) = 12.116% kept QG2 VAL 73 - HN ASP- 52 8.17 +/- 1.07 19.589% * 4.7532% (0.57 0.50 0.02) = 3.796% kept QG2 ILE 48 - HN ASP- 52 9.27 +/- 0.78 12.076% * 3.1747% (0.49 0.39 0.02) = 1.563% kept QG2 THR 10 - HN ASP- 52 11.90 +/- 1.28 6.168% * 6.1212% (0.38 0.97 0.02) = 1.539% kept QD2 LEU 35 - HN ASP- 52 14.52 +/- 2.03 3.825% * 0.1904% (0.57 0.02 0.02) = 0.030% QG2 VAL 4 - HN ASP- 52 15.75 +/- 0.83 2.382% * 0.2040% (0.61 0.02 0.02) = 0.020% QG1 VAL 82 - HN ASP- 52 12.88 +/- 1.31 4.879% * 0.0666% (0.20 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.49 A, kept. Peak 1817 (0.84, 7.83, 105.77 ppm): 12 chemical-shift based assignments, quality = 0.305, support = 0.702, residual support = 0.49: QD1 LEU 50 - HN GLY 53 4.96 +/- 1.03 53.677% * 60.6575% (0.29 0.73 0.51) = 95.887% kept QG2 ILE 79 - HN GLY 53 10.27 +/- 0.71 7.446% * 3.9640% (0.70 0.02 0.02) = 0.869% kept HG LEU 71 - HN GLY 53 13.12 +/- 3.86 5.088% * 3.3779% (0.59 0.02 0.02) = 0.506% kept QD1 LEU 68 - HN GLY 53 11.80 +/- 2.03 5.085% * 3.3779% (0.59 0.02 0.02) = 0.506% kept QD1 ILE 9 - HN GLY 53 13.22 +/- 2.30 3.719% * 4.2656% (0.75 0.02 0.02) = 0.467% kept QG2 ILE 9 - HN GLY 53 13.49 +/- 2.31 3.568% * 4.4102% (0.77 0.02 0.02) = 0.463% kept QG2 THR 10 - HN GLY 53 13.28 +/- 1.43 3.746% * 3.1554% (0.55 0.02 0.02) = 0.348% kept QD1 LEU 7 - HN GLY 53 9.81 +/- 1.38 12.372% * 0.8747% (0.15 0.02 0.02) = 0.319% kept QG2 VAL 84 - HN GLY 53 16.21 +/- 1.51 2.040% * 4.0801% (0.72 0.02 0.02) = 0.245% kept QG1 VAL 84 - HN GLY 53 17.86 +/- 1.11 1.400% * 4.3808% (0.77 0.02 0.02) = 0.181% kept QG2 VAL 39 - HN GLY 53 19.87 +/- 1.68 1.034% * 4.4200% (0.78 0.02 0.02) = 0.135% kept QD2 LEU 37 - HN GLY 53 21.56 +/- 1.60 0.826% * 3.0361% (0.53 0.02 0.02) = 0.074% Distance limit 5.50 A violated in 0 structures by 0.07 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 1818 (2.46, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.47, support = 3.1, residual support = 25.6: HB3 ASP- 54 - HN GLY 53 5.18 +/- 0.54 93.879% * 98.0172% (0.47 3.10 25.62) = 99.961% kept HB3 ASP- 90 - HN GLY 53 22.15 +/- 3.04 1.649% * 0.7960% (0.59 0.02 0.02) = 0.014% QB ASP- 15 - HN GLY 53 17.86 +/- 2.93 3.167% * 0.3909% (0.29 0.02 0.02) = 0.013% HB3 ASP- 83 - HN GLY 53 22.49 +/- 1.39 1.304% * 0.7960% (0.59 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.02 A, kept. Peak 1819 (3.33, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 1.3, residual support = 17.1: QB TYR 77 - HN GLY 53 6.49 +/- 0.98 49.955% * 96.6565% (0.67 1.32 17.27) = 98.838% kept HD2 ARG+ 74 - HN GLY 53 9.67 +/- 1.99 19.058% * 1.3543% (0.62 0.02 0.02) = 0.528% kept HA ARG+ 74 - HN GLY 53 9.85 +/- 1.76 15.658% * 1.4671% (0.67 0.02 0.02) = 0.470% kept HB2 HIS 80 - HN GLY 53 10.64 +/- 1.31 15.328% * 0.5220% (0.24 0.02 0.02) = 0.164% kept Distance limit 5.50 A violated in 4 structures by 0.76 A, kept. Peak 1820 (3.76, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.705, support = 4.4, residual support = 25.6: O HA2 GLY 53 - HN ASP- 54 3.39 +/- 0.32 89.406% * 99.8821% (0.70 10.0 4.40 25.62) = 99.994% kept HA2 GLY 53 - HN LEU 71 12.56 +/- 4.15 10.175% * 0.0504% (0.36 1.0 0.02 0.02) = 0.006% HA2 GLY 40 - HN ASP- 54 28.78 +/- 1.38 0.158% * 0.0449% (0.32 1.0 0.02 0.02) = 0.000% HA2 GLY 40 - HN LEU 71 24.07 +/- 0.99 0.262% * 0.0226% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.34 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 = 4.45, residual support = 42.3: O HA ASP- 54 - HN ASP- 54 2.46 +/- 0.23 95.204% * 99.2872% (0.46 10.0 4.45 42.31) = 99.996% kept HA ILE 79 - HN ASP- 54 11.15 +/- 0.72 1.233% * 0.1282% (0.59 1.0 0.02 0.02) = 0.002% HA ILE 79 - HN LEU 71 10.87 +/- 1.01 1.319% * 0.0647% (0.30 1.0 0.02 0.02) = 0.001% HA THR 10 - HN ASP- 54 16.68 +/- 1.23 0.356% * 0.1535% (0.71 1.0 0.02 0.02) = 0.001% HA ASP- 54 - HN LEU 71 15.96 +/- 3.62 0.760% * 0.0501% (0.23 1.0 0.02 0.02) = 0.000% HA THR 10 - HN LEU 71 16.69 +/- 1.81 0.367% * 0.0774% (0.36 1.0 0.02 0.02) = 0.000% HA ASN 12 - HN ASP- 54 20.50 +/- 2.37 0.220% * 0.1114% (0.51 1.0 0.02 0.02) = 0.000% HA ASN 12 - HN LEU 71 20.52 +/- 1.37 0.178% * 0.0562% (0.26 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HN ASP- 54 22.64 +/- 1.21 0.142% * 0.0474% (0.22 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HN LEU 71 19.28 +/- 1.42 0.222% * 0.0239% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.98 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 = 2.74, residual support = 11.1: HB3 PHE 51 - HN ASP- 55 4.72 +/- 0.98 84.281% * 99.0858% (0.86 2.74 11.07) = 99.924% kept HB2 ASP- 93 - HN ASP- 55 23.98 +/- 6.96 10.069% * 0.5296% (0.63 0.02 0.02) = 0.064% HB2 TYR 5 - HN ASP- 55 13.54 +/- 1.54 5.036% * 0.1819% (0.22 0.02 0.02) = 0.011% HB2 ASP- 44 - HN ASP- 55 26.41 +/- 0.95 0.614% * 0.2028% (0.24 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 2 structures by 0.49 A, kept. Peak 1823 (2.09, 8.28, 118.51 ppm): 6 chemical-shift based assignments, quality = 0.746, support = 5.32, residual support = 15.6: HG3 GLN 56 - HN ASP- 55 4.45 +/- 1.15 60.194% * 79.9072% (0.82 5.44 15.57) = 87.160% kept HB2 GLN 56 - HN ASP- 55 5.60 +/- 0.49 36.503% * 19.3949% (0.24 4.50 15.57) = 12.829% kept HB2 LEU 28 - HN ASP- 55 18.44 +/- 2.29 1.216% * 0.2692% (0.75 0.02 0.02) = 0.006% HB VAL 43 - HN ASP- 55 22.14 +/- 1.83 0.557% * 0.2371% (0.66 0.02 0.02) = 0.002% HB2 LEU 31 - HN ASP- 55 18.83 +/- 1.42 0.947% * 0.0958% (0.27 0.02 0.02) = 0.002% HB VAL 38 - HN ASP- 55 22.64 +/- 2.13 0.583% * 0.0958% (0.27 0.02 0.02) = 0.001% Distance limit 5.23 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 = 0.858, support = 4.75, residual support = 15.5: HB3 GLN 56 - HN ASP- 55 4.62 +/- 0.52 65.942% * 98.3672% (0.86 4.76 15.57) = 99.867% kept QB GLU- 94 - HN ASP- 55 21.09 +/- 6.77 13.916% * 0.4026% (0.84 0.02 0.02) = 0.086% HB2 LEU 71 - HN ASP- 55 13.73 +/- 3.36 7.443% * 0.1423% (0.30 0.02 0.02) = 0.016% HB2 LYS+ 66 - HN ASP- 55 18.97 +/- 4.03 2.210% * 0.3741% (0.78 0.02 0.02) = 0.013% HB3 GLU- 19 - HN ASP- 55 17.62 +/- 2.92 1.701% * 0.2699% (0.56 0.02 0.02) = 0.007% QB GLU- 101 - HN ASP- 55 26.63 +/- 8.17 6.962% * 0.0644% (0.13 0.02 0.02) = 0.007% HB3 LYS+ 33 - HN ASP- 55 23.92 +/- 1.22 0.503% * 0.2866% (0.60 0.02 0.02) = 0.002% HG3 GLU- 3 - HN ASP- 55 17.83 +/- 1.60 1.322% * 0.0929% (0.19 0.02 0.02) = 0.002% Distance limit 5.43 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 = 0.828, support = 4.4, residual support = 62.2: HB2 LEU 57 - HN GLN 56 6.38 +/- 0.19 25.312% * 75.3102% (0.85 5.56 83.42) = 73.982% kept QD LYS+ 58 - HN GLN 56 6.57 +/- 1.47 28.571% * 16.9708% (0.91 1.16 1.77) = 18.818% kept HB3 LYS+ 58 - HN GLN 56 6.28 +/- 0.59 28.716% * 6.3495% (0.41 0.96 1.77) = 7.076% kept HB3 GLN 49 - HN GLN 56 9.89 +/- 1.19 7.587% * 0.1543% (0.48 0.02 0.02) = 0.045% HG2 ARG+ 47 - HN GLN 56 14.69 +/- 1.54 2.236% * 0.2907% (0.91 0.02 0.02) = 0.025% QB ARG+ 115 - HN GLN 56 52.12 +/-15.20 1.542% * 0.2830% (0.88 0.02 0.02) = 0.017% QD LYS+ 69 - HN GLN 56 14.79 +/- 2.41 2.632% * 0.1427% (0.45 0.02 0.02) = 0.015% QD LYS+ 66 - HN GLN 56 15.02 +/- 2.50 2.309% * 0.1427% (0.45 0.02 0.02) = 0.013% HG3 LYS+ 34 - HN GLN 56 21.20 +/- 2.09 0.722% * 0.2830% (0.88 0.02 0.02) = 0.008% HB3 LEU 37 - HN GLN 56 26.18 +/- 1.50 0.373% * 0.0731% (0.23 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1826 (1.39, 8.32, 117.31 ppm): 7 chemical-shift based assignments, quality = 0.806, support = 0.901, residual support = 1.64: HB3 LYS+ 58 - HN GLN 56 6.28 +/- 0.59 58.908% * 77.7027% (0.80 0.96 1.77) = 92.613% kept HB2 ARG+ 74 - HN GLN 56 10.31 +/- 1.53 19.378% * 18.1557% (0.90 0.20 0.02) = 7.118% kept QB ALA 65 - HN GLN 56 17.61 +/- 2.85 3.899% * 1.0517% (0.52 0.02 0.02) = 0.083% QG2 THR 10 - HN GLN 56 12.55 +/- 1.33 8.534% * 0.3679% (0.18 0.02 0.02) = 0.064% HG LEU 28 - HN GLN 56 15.66 +/- 1.92 4.494% * 0.6972% (0.34 0.02 0.02) = 0.063% HG3 LYS+ 66 - HN GLN 56 16.88 +/- 2.75 4.004% * 0.4136% (0.20 0.02 0.02) = 0.034% QG LYS+ 119 - HN GLN 56 62.74 +/-16.25 0.783% * 1.6113% (0.80 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 0 structures by 0.69 A, kept. Peak 1827 (2.30, 6.87, 113.96 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.7, residual support = 232.8: O HG2 GLN 56 - HE22 GLN 56 3.93 +/- 0.18 100.000% *100.0000% (0.98 10.0 4.70 232.83) = 100.000% kept Distance limit 4.91 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 = 0.709, support = 0.02, residual support = 0.02: HG3 MET 26 - HN GLN 56 20.42 +/- 2.70 53.216% * 54.8734% (0.77 0.02 0.02) = 58.039% kept HB3 ASP- 83 - HN GLN 56 21.45 +/- 1.49 46.784% * 45.1266% (0.63 0.02 0.02) = 41.961% kept Distance limit 4.42 A violated in 20 structures by 13.79 A, eliminated. Peak unassigned. Peak 1829 (1.55, 8.83, 113.53 ppm): 11 chemical-shift based assignments, quality = 0.697, support = 6.62, residual support = 57.5: HG LEU 61 - HN THR 62 3.99 +/- 0.98 54.259% * 85.6450% (0.71 6.79 59.13) = 97.286% kept HG2 LYS+ 66 - HN THR 62 8.33 +/- 1.99 15.733% * 3.3066% (0.40 0.47 0.02) = 1.089% kept HG2 ARG+ 47 - HN THR 62 7.90 +/- 1.82 12.813% * 3.5470% (0.20 1.01 0.02) = 0.951% kept HB3 LYS+ 58 - HN THR 62 11.11 +/- 1.37 4.724% * 4.3562% (0.52 0.47 0.02) = 0.431% kept QD LYS+ 58 - HN THR 62 10.79 +/- 1.95 4.771% * 2.0648% (0.22 0.53 0.02) = 0.206% kept QD LYS+ 69 - HN THR 62 13.83 +/- 1.69 2.244% * 0.2908% (0.81 0.02 0.02) = 0.014% HB3 LYS+ 69 - HN THR 62 14.52 +/- 1.65 1.729% * 0.2825% (0.79 0.02 0.02) = 0.010% HG3 LYS+ 34 - HN THR 62 14.37 +/- 2.41 2.285% * 0.1295% (0.36 0.02 0.02) = 0.006% HD3 LYS+ 20 - HN THR 62 17.15 +/- 2.40 1.077% * 0.2523% (0.71 0.02 0.02) = 0.006% QD LYS+ 118 - HN THR 62 56.42 +/-13.73 0.161% * 0.0701% (0.20 0.02 0.02) = 0.000% QB ARG+ 115 - HN THR 62 47.98 +/-11.71 0.205% * 0.0552% (0.15 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 = 0.846, support = 9.71, residual support = 190.2: HB3 LEU 57 - HN LYS+ 58 4.31 +/- 0.14 66.480% * 94.6527% (0.85 9.76 191.22) = 99.491% kept QG2 THR 10 - HN LYS+ 58 9.91 +/- 1.36 6.410% * 4.6530% (0.77 0.53 0.02) = 0.472% kept HG2 ARG+ 74 - HN LYS+ 58 10.42 +/- 1.78 6.776% * 0.2217% (0.97 0.02 0.02) = 0.024% HG3 ARG+ 78 - HN LYS+ 58 8.92 +/- 0.88 8.541% * 0.0345% (0.15 0.02 0.02) = 0.005% HG13 ILE 48 - HN LYS+ 58 10.55 +/- 0.66 4.760% * 0.0392% (0.17 0.02 0.14) = 0.003% HB3 LEU 68 - HN LYS+ 58 11.52 +/- 1.99 4.967% * 0.0345% (0.15 0.02 0.02) = 0.003% QG2 THR 111 - HN LYS+ 58 37.86 +/-11.28 0.593% * 0.2192% (0.96 0.02 0.02) = 0.002% QG2 THR 42 - HN LYS+ 58 18.13 +/- 2.00 1.105% * 0.0690% (0.30 0.02 0.02) = 0.001% QG LYS+ 118 - HN LYS+ 58 57.84 +/-15.05 0.368% * 0.0763% (0.33 0.02 0.02) = 0.000% Distance limit 4.82 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 = 0.29, support = 0.434, residual support = 0.751: HA THR 10 - HN GLY 59 12.27 +/- 1.40 12.761% * 91.1233% (0.30 0.52 0.90) = 83.287% kept HA ILE 79 - HN GLY 59 7.05 +/- 0.64 59.836% * 2.9458% (0.25 0.02 0.02) = 12.625% kept HA ASP- 54 - HN GLY 59 11.65 +/- 0.87 14.637% * 2.2815% (0.19 0.02 0.02) = 2.392% kept HA ASN 12 - HN GLY 59 15.11 +/- 1.37 6.644% * 2.5609% (0.22 0.02 0.02) = 1.219% kept HA ASP- 83 - HN GLY 59 15.39 +/- 0.87 6.123% * 1.0885% (0.09 0.02 0.02) = 0.477% kept Distance limit 5.50 A violated in 8 structures by 1.41 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 1832 (1.39, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.754, support = 2.48, residual support = 3.21: HB3 LYS+ 58 - HN GLY 72 6.82 +/- 2.56 30.378% * 59.2242% (0.78 2.90 4.03) = 78.712% kept HB2 ARG+ 74 - HN GLY 72 7.98 +/- 0.67 11.238% * 26.3175% (0.87 1.15 0.17) = 12.940% kept QB ALA 65 - HN GLY 72 9.16 +/- 1.13 8.810% * 8.5778% (0.50 0.65 0.02) = 3.306% kept HG3 LYS+ 66 - HN GLY 72 6.23 +/- 1.59 29.155% * 2.0364% (0.20 0.39 0.30) = 2.598% kept HG LEU 28 - HN GLY 72 8.23 +/- 2.53 16.506% * 3.3469% (0.33 0.38 0.02) = 2.417% kept QG LYS+ 119 - HN GLY 72 61.22 +/-15.95 0.847% * 0.4048% (0.77 0.02 0.02) = 0.015% QG2 THR 10 - HN GLY 72 13.21 +/- 1.84 3.066% * 0.0924% (0.18 0.02 0.02) = 0.012% Distance limit 5.38 A violated in 0 structures by 0.01 A, kept. Peak 1833 (1.26, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.749, support = 2.86, residual support = 4.78: HG LEU 50 - HN GLY 72 6.55 +/- 1.39 21.718% * 64.7068% (0.89 3.15 5.56) = 73.968% kept HB3 LYS+ 58 - HN GLY 72 6.82 +/- 2.56 24.626% * 12.7266% (0.19 2.90 4.03) = 16.497% kept HG13 ILE 79 - HN GLY 72 9.08 +/- 1.06 7.072% * 11.3375% (0.61 0.80 0.02) = 4.220% kept HG LEU 31 - HN GLY 72 9.46 +/- 2.29 10.468% * 6.5912% (0.82 0.35 0.11) = 3.632% kept HB3 LEU 31 - HN GLY 72 10.19 +/- 2.21 7.190% * 3.5588% (0.30 0.51 0.11) = 1.347% kept HB3 LEU 61 - HN GLY 72 10.53 +/- 3.22 15.334% * 0.1848% (0.40 0.02 0.02) = 0.149% kept QB ALA 116 - HN GLY 72 48.86 +/-14.98 8.616% * 0.3150% (0.68 0.02 0.02) = 0.143% kept QG2 THR 10 - HN GLY 72 13.21 +/- 1.84 2.293% * 0.2045% (0.44 0.02 0.02) = 0.025% QG LYS+ 99 - HN GLY 72 22.96 +/- 5.35 0.706% * 0.2831% (0.61 0.02 0.02) = 0.011% QG LYS+ 21 - HN GLY 72 13.46 +/- 0.93 1.977% * 0.0918% (0.20 0.02 0.02) = 0.010% Distance limit 5.43 A violated in 0 structures by 0.01 A, kept. Peak 1834 (2.52, 7.99, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.244, support = 4.27, residual support = 14.0: HB3 ASP- 63 - HN ALA 65 4.70 +/- 1.26 57.375% * 78.8324% (0.23 4.66 15.42) = 90.874% kept QB MET 96 - HN ALA 65 17.28 +/- 8.36 27.908% * 11.7335% (0.43 0.37 0.02) = 6.579% kept HB3 ASP- 30 - HN ALA 65 7.96 +/- 0.97 13.674% * 9.2551% (0.27 0.47 0.02) = 2.543% kept HB2 ASP- 90 - HN ALA 65 21.66 +/- 3.29 1.043% * 0.1789% (0.12 0.02 0.02) = 0.004% Distance limit 5.34 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 = 4.48, residual support = 4.48: QD1 LEU 28 - HN ALA 65 4.20 +/- 0.87 100.000% *100.0000% (0.42 4.48 4.48) = 100.000% kept Distance limit 5.41 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 = 1.63, residual support = 1.97: HG LEU 71 - HN ALA 65 4.98 +/- 1.55 45.676% * 88.1110% (0.33 1.65 2.00) = 98.634% kept QD1 LEU 68 - HN ALA 65 8.57 +/- 1.32 10.726% * 1.0674% (0.33 0.02 0.33) = 0.281% kept QG2 ILE 79 - HN ALA 65 10.88 +/- 1.27 6.263% * 1.2526% (0.39 0.02 0.02) = 0.192% kept QG2 VAL 84 - HN ALA 65 11.48 +/- 1.33 5.890% * 1.2893% (0.40 0.02 0.02) = 0.186% kept QG1 VAL 84 - HN ALA 65 12.07 +/- 1.43 4.796% * 1.3843% (0.43 0.02 0.02) = 0.163% kept QD1 ILE 9 - HN ALA 65 14.68 +/- 1.81 3.414% * 1.3479% (0.42 0.02 0.02) = 0.113% kept QD1 LEU 50 - HN ALA 65 10.78 +/- 1.35 7.517% * 0.5242% (0.16 0.02 0.02) = 0.097% QG2 ILE 9 - HN ALA 65 14.53 +/- 2.08 2.664% * 1.3936% (0.44 0.02 0.02) = 0.091% QG2 THR 10 - HN ALA 65 13.68 +/- 1.65 3.614% * 0.9971% (0.31 0.02 0.02) = 0.088% QG2 VAL 39 - HN ALA 65 16.72 +/- 1.45 2.025% * 1.3967% (0.44 0.02 0.02) = 0.069% QD2 LEU 37 - HN ALA 65 16.00 +/- 1.62 2.163% * 0.9594% (0.30 0.02 0.02) = 0.051% QD1 LEU 7 - HN ALA 65 11.34 +/- 1.11 5.252% * 0.2764% (0.09 0.02 0.02) = 0.036% Distance limit 5.46 A violated in 1 structures by 0.36 A, kept. Peak 1837 (3.84, 8.18, 110.89 ppm): 18 chemical-shift based assignments, quality = 0.346, support = 4.2, residual support = 20.8: O HA1 GLY 64 - HN GLY 64 2.73 +/- 0.23 65.519% * 97.6743% (0.35 10.0 4.21 20.88) = 99.759% kept QB SER 95 - HN GLY 64 15.49 +/- 7.96 24.720% * 0.5881% (0.13 1.0 0.33 0.11) = 0.227% kept QB SER 95 - HN GLY 86 14.68 +/- 4.89 3.285% * 0.0937% (0.33 1.0 0.02 0.02) = 0.005% QB SER 103 - HN GLY 86 19.73 +/- 6.37 0.463% * 0.2741% (0.97 1.0 0.02 0.02) = 0.002% HB THR 41 - HN GLY 86 11.96 +/- 2.38 1.291% * 0.0937% (0.33 1.0 0.02 0.02) = 0.002% HA1 GLY 64 - HN GLY 86 16.76 +/- 2.02 0.333% * 0.2536% (0.90 1.0 0.02 0.02) = 0.001% HD2 PRO 17 - HN GLY 86 17.83 +/- 1.86 0.265% * 0.2741% (0.97 1.0 0.02 0.02) = 0.001% HA VAL 39 - HN GLY 86 13.74 +/- 2.55 0.698% * 0.0764% (0.27 1.0 0.02 0.02) = 0.001% HA LEU 31 - HN GLY 64 10.15 +/- 0.88 1.467% * 0.0294% (0.10 1.0 0.02 0.02) = 0.001% QB SER 103 - HN GLY 64 23.53 +/- 5.53 0.328% * 0.1056% (0.37 1.0 0.02 0.02) = 0.001% HA LEU 31 - HN GLY 86 17.30 +/- 1.21 0.295% * 0.0764% (0.27 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 64 22.92 +/- 1.83 0.128% * 0.1056% (0.37 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 64 36.03 +/-10.10 0.613% * 0.0163% (0.06 1.0 0.02 0.02) = 0.000% HB THR 41 - HN GLY 64 18.86 +/- 1.62 0.225% * 0.0361% (0.13 1.0 0.02 0.02) = 0.000% QB SER 113 - HN GLY 86 40.59 +/- 9.54 0.039% * 0.1666% (0.59 1.0 0.02 0.02) = 0.000% HA VAL 39 - HN GLY 64 20.17 +/- 1.52 0.174% * 0.0294% (0.10 1.0 0.02 0.02) = 0.000% QB SER 113 - HN GLY 64 42.97 +/-11.39 0.071% * 0.0642% (0.23 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HN GLY 86 32.90 +/- 9.19 0.086% * 0.0424% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.18 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 = 7.86, residual support = 23.9: QD2 LEU 57 - HN ASP- 52 5.44 +/- 0.42 100.000% *100.0000% (0.99 7.86 23.87) = 100.000% kept Distance limit 5.47 A violated in 0 structures by 0.15 A, kept. Peak 1839 (3.52, 7.38, 119.16 ppm): 1 chemical-shift based assignment, quality = 0.913, support = 3.38, residual support = 7.55: HA2 GLY 64 - HN LYS+ 66 3.97 +/- 0.47 100.000% *100.0000% (0.91 3.38 7.55) = 100.000% kept Distance limit 4.96 A violated in 0 structures by 0.01 A, kept. Peak 1840 (0.51, 7.38, 119.16 ppm): 1 chemical-shift based assignment, quality = 0.954, support = 3.18, residual support = 6.83: QD1 LEU 28 - HN LYS+ 66 4.83 +/- 1.27 100.000% *100.0000% (0.95 3.18 6.83) = 100.000% kept Distance limit 5.14 A violated in 0 structures by 0.32 A, kept. Peak 1841 (1.06, 8.69, 114.78 ppm): 4 chemical-shift based assignments, quality = 0.474, support = 9.29, residual support = 33.2: QD2 LEU 71 - HN SER 67 4.08 +/- 0.70 83.738% * 99.3764% (0.47 9.29 33.17) = 99.959% kept HB3 LEU 50 - HN SER 67 10.75 +/- 2.26 10.324% * 0.2139% (0.47 0.02 0.02) = 0.027% QB ALA 81 - HN SER 67 13.50 +/- 1.95 3.503% * 0.1889% (0.42 0.02 0.02) = 0.008% QG2 THR 10 - HN SER 67 15.34 +/- 2.08 2.435% * 0.2208% (0.49 0.02 0.02) = 0.006% 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 = 0.458, support = 8.49, residual support = 33.5: HG LEU 71 - HN SER 67 3.92 +/- 0.92 62.381% * 85.9607% (0.47 8.59 33.17) = 95.775% kept QD1 LEU 68 - HN SER 67 7.11 +/- 0.75 18.045% * 12.9618% (0.10 6.19 41.87) = 4.178% kept QD2 LEU 61 - HN SER 67 9.99 +/- 2.01 6.115% * 0.1368% (0.32 0.02 0.02) = 0.015% QG2 ILE 79 - HN SER 67 11.20 +/- 1.45 4.012% * 0.1766% (0.42 0.02 0.02) = 0.013% QG2 VAL 84 - HN SER 67 14.71 +/- 1.57 1.658% * 0.1693% (0.40 0.02 0.02) = 0.005% QG2 THR 10 - HN SER 67 15.34 +/- 2.08 1.694% * 0.1414% (0.34 0.02 0.02) = 0.004% QG2 ILE 9 - HN SER 67 15.17 +/- 2.05 1.435% * 0.1112% (0.26 0.02 0.02) = 0.003% QD1 ILE 9 - HN SER 67 15.02 +/- 1.88 1.632% * 0.0869% (0.21 0.02 0.02) = 0.003% QG1 VAL 84 - HN SER 67 15.67 +/- 1.54 1.359% * 0.1029% (0.24 0.02 0.02) = 0.002% QG2 VAL 39 - HN SER 67 18.70 +/- 1.92 0.729% * 0.1197% (0.28 0.02 0.02) = 0.002% QD2 LEU 37 - HN SER 67 17.58 +/- 1.46 0.939% * 0.0326% (0.08 0.02 0.02) = 0.001% Distance limit 5.40 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 = 0.41, support = 4.93, residual support = 40.4: QD2 LEU 68 - HN SER 67 5.59 +/- 0.65 56.691% * 93.5599% (0.42 5.08 41.87) = 96.561% kept QB ALA 24 - HN SER 67 6.96 +/- 0.54 31.181% * 5.9377% (0.17 0.79 0.45) = 3.371% kept QD1 LEU 35 - HN SER 67 11.82 +/- 1.44 8.011% * 0.4398% (0.50 0.02 0.02) = 0.064% QG2 THR 10 - HN SER 67 15.34 +/- 2.08 4.117% * 0.0626% (0.07 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.08 A, kept. Peak 1844 (2.93, 8.49, 117.89 ppm): 11 chemical-shift based assignments, quality = 0.494, support = 2.95, residual support = 26.4: HB2 ASP- 70 - HN LEU 68 5.64 +/- 0.48 27.959% * 46.9651% (0.53 2.86 11.59) = 52.648% kept HG2 MET 26 - HN LEU 68 5.94 +/- 1.14 25.188% * 42.9967% (0.42 3.31 46.84) = 43.422% kept HE3 LYS+ 58 - HN LEU 68 11.82 +/- 4.19 11.892% * 7.3136% (0.84 0.28 0.02) = 3.487% kept HB2 ASP- 30 - HN LEU 68 7.27 +/- 1.02 14.453% * 0.3282% (0.53 0.02 0.92) = 0.190% kept HB2 ASP- 63 - HN LEU 68 9.06 +/- 0.98 7.794% * 0.3282% (0.53 0.02 0.02) = 0.103% kept HE2 LYS+ 33 - HN LEU 68 12.99 +/- 1.11 2.510% * 0.5199% (0.84 0.02 0.02) = 0.052% HD3 ARG+ 74 - HN LEU 68 10.61 +/- 1.68 6.654% * 0.1789% (0.29 0.02 0.02) = 0.048% HB2 PHE 51 - HN LEU 68 14.46 +/- 1.81 2.149% * 0.3982% (0.64 0.02 0.02) = 0.034% HB3 PHE 16 - HN LEU 68 23.29 +/- 1.37 0.422% * 0.3982% (0.64 0.02 0.02) = 0.007% HB2 ASP- 55 - HN LEU 68 20.19 +/- 2.43 0.720% * 0.1978% (0.32 0.02 0.02) = 0.006% HB3 TYR 107 - HN LEU 68 35.70 +/-10.40 0.258% * 0.3750% (0.61 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1845 (1.79, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.842, support = 2.83, residual support = 5.18: HB3 LYS+ 66 - HN LEU 68 6.21 +/- 0.31 54.340% * 98.0411% (0.84 2.85 5.21) = 99.413% kept QB GLU- 3 - HN LEU 68 7.97 +/- 0.66 27.364% * 0.7669% (0.94 0.02 0.02) = 0.392% kept HB2 LEU 61 - HN LEU 68 11.24 +/- 1.67 12.313% * 0.5268% (0.64 0.02 0.02) = 0.121% kept HD2 LYS+ 20 - HN LEU 68 13.84 +/- 1.76 5.984% * 0.6652% (0.81 0.02 0.02) = 0.074% Distance limit 5.46 A violated in 0 structures by 0.47 A, kept. Peak 1846 (1.92, 8.49, 117.89 ppm): 8 chemical-shift based assignments, quality = 0.559, support = 3.37, residual support = 22.3: HB2 LEU 71 - HN LEU 68 4.95 +/- 0.71 56.571% * 29.4133% (0.32 3.56 36.91) = 53.937% kept HB2 LYS+ 66 - HN LEU 68 7.22 +/- 0.23 20.575% * 68.8106% (0.84 3.17 5.21) = 45.894% kept HB3 LYS+ 33 - HN LEU 68 11.66 +/- 0.87 5.370% * 0.3327% (0.64 0.02 0.02) = 0.058% HG3 GLU- 3 - HN LEU 68 9.19 +/- 0.88 11.461% * 0.1078% (0.21 0.02 0.02) = 0.040% HB3 GLN 56 - HN LEU 68 17.77 +/- 2.55 1.738% * 0.4801% (0.93 0.02 0.02) = 0.027% QB GLU- 94 - HN LEU 68 19.14 +/- 4.68 1.747% * 0.4674% (0.91 0.02 0.02) = 0.026% HB3 GLU- 19 - HN LEU 68 17.39 +/- 1.45 1.576% * 0.3133% (0.61 0.02 0.02) = 0.016% QB GLU- 101 - HN LEU 68 23.37 +/- 5.54 0.962% * 0.0747% (0.14 0.02 0.02) = 0.002% Distance limit 5.22 A violated in 0 structures by 0.10 A, kept. Peak 1847 (1.57, 8.49, 117.89 ppm): 12 chemical-shift based assignments, quality = 0.556, support = 3.93, residual support = 43.2: QD LYS+ 69 - HN LEU 68 5.97 +/- 0.98 24.568% * 52.4021% (0.75 3.72 48.85) = 59.119% kept HB3 LYS+ 69 - HN LEU 68 5.61 +/- 0.57 25.675% * 23.7409% (0.29 4.37 48.85) = 27.991% kept QD LYS+ 66 - HN LEU 68 6.97 +/- 0.82 14.479% * 17.1779% (0.21 4.38 5.21) = 11.422% kept HB3 LYS+ 58 - HN LEU 68 11.04 +/- 3.08 5.605% * 4.2507% (0.47 0.49 0.02) = 1.094% kept QD LYS+ 58 - HN LEU 68 9.85 +/- 3.16 15.255% * 0.2940% (0.78 0.02 0.02) = 0.206% kept HG3 LYS+ 34 - HN LEU 68 10.67 +/- 1.61 4.104% * 0.3397% (0.91 0.02 0.02) = 0.064% HB2 LEU 57 - HN LEU 68 15.92 +/- 2.14 1.123% * 1.0128% (0.61 0.09 0.02) = 0.052% HG2 ARG+ 47 - HN LEU 68 14.77 +/- 1.59 1.460% * 0.2818% (0.75 0.02 0.02) = 0.019% HG LEU 61 - HN LEU 68 11.48 +/- 1.83 3.580% * 0.0784% (0.21 0.02 0.02) = 0.013% HB3 GLN 49 - HN LEU 68 13.79 +/- 1.44 1.745% * 0.0878% (0.23 0.02 0.02) = 0.007% HD3 LYS+ 20 - HN LEU 68 13.92 +/- 1.90 1.882% * 0.0784% (0.21 0.02 0.02) = 0.007% QB ARG+ 115 - HN LEU 68 49.64 +/-13.89 0.524% * 0.2556% (0.68 0.02 0.02) = 0.006% Distance limit 5.13 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 = 5.84, residual support = 33.0: HA SER 67 - HN LYS+ 69 3.84 +/- 0.30 79.541% * 98.7558% (0.76 5.85 33.02) = 99.936% kept HA SER 27 - HN LYS+ 69 6.85 +/- 0.47 14.774% * 0.2325% (0.52 0.02 0.02) = 0.044% HA LEU 61 - HN LYS+ 69 12.13 +/- 1.70 2.952% * 0.3378% (0.76 0.02 0.02) = 0.013% HA ARG+ 47 - HN LYS+ 69 15.22 +/- 1.06 1.380% * 0.2325% (0.52 0.02 0.02) = 0.004% HA MET 18 - HN LYS+ 69 19.52 +/- 0.77 0.652% * 0.3539% (0.79 0.02 0.02) = 0.003% HA PRO 17 - HN LYS+ 69 19.15 +/- 1.06 0.702% * 0.0875% (0.20 0.02 0.02) = 0.001% Distance limit 4.65 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 = 0.641, support = 4.04, residual support = 9.2: HG3 LYS+ 66 - HN ASP- 70 4.41 +/- 1.79 48.233% * 44.1971% (0.65 4.70 12.24) = 73.849% kept HB3 LYS+ 58 - HN ASP- 70 10.15 +/- 2.74 10.080% * 28.1605% (0.63 3.10 0.74) = 9.833% kept HG2 LYS+ 58 - HN ASP- 70 9.81 +/- 2.89 18.091% * 13.7700% (0.61 1.57 0.74) = 8.630% kept QB ALA 65 - HN ASP- 70 7.74 +/- 1.00 16.314% * 13.5749% (0.57 1.65 0.29) = 7.672% kept HB2 ARG+ 74 - HN ASP- 70 10.37 +/- 0.89 3.938% * 0.0712% (0.25 0.02 0.02) = 0.010% QB ALA 13 - HN ASP- 70 19.95 +/- 1.83 0.651% * 0.1584% (0.55 0.02 0.02) = 0.004% QG2 THR 10 - HN ASP- 70 15.12 +/- 1.69 1.543% * 0.0304% (0.11 0.02 0.02) = 0.002% HG13 ILE 9 - HN ASP- 70 17.23 +/- 1.88 1.151% * 0.0375% (0.13 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 1 structures by 0.26 A, kept. Peak 1851 (1.25, 8.26, 123.21 ppm): 9 chemical-shift based assignments, quality = 0.157, support = 2.82, residual support = 0.68: HB3 LYS+ 58 - HN ASP- 70 10.15 +/- 2.74 20.588% * 86.4907% (0.12 3.10 0.74) = 91.031% kept HG LEU 31 - HN ASP- 70 9.94 +/- 1.63 18.420% * 3.0104% (0.65 0.02 0.02) = 2.835% kept HG LEU 50 - HN ASP- 70 9.61 +/- 1.48 19.194% * 2.6641% (0.57 0.02 0.02) = 2.614% kept HB3 LEU 61 - HN ASP- 70 11.85 +/- 2.57 15.583% * 2.4592% (0.53 0.02 0.02) = 1.959% kept HG13 ILE 79 - HN ASP- 70 11.45 +/- 0.95 10.128% * 1.0476% (0.22 0.02 0.02) = 0.542% kept QB ALA 116 - HN ASP- 70 49.30 +/-14.73 7.897% * 1.2626% (0.27 0.02 0.02) = 0.510% kept QG2 THR 10 - HN ASP- 70 15.12 +/- 1.69 4.569% * 1.6021% (0.34 0.02 0.02) = 0.374% kept QG LYS+ 99 - HN ASP- 70 23.91 +/- 5.09 1.777% * 1.0476% (0.22 0.02 0.02) = 0.095% QG2 THR 85 - HN ASP- 70 20.18 +/- 1.26 1.843% * 0.4156% (0.09 0.02 0.02) = 0.039% Distance limit 4.25 A violated in 20 structures by 2.87 A, eliminated. Peak unassigned. Peak 1852 (1.08, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.247, support = 7.53, residual support = 73.6: QD2 LEU 71 - HN ASP- 70 4.76 +/- 0.73 71.708% * 97.8560% (0.25 7.55 73.66) = 99.864% kept HB3 LEU 50 - HN ASP- 70 9.23 +/- 1.54 13.300% * 0.2594% (0.25 0.02 0.02) = 0.049% QB ALA 81 - HN ASP- 70 13.43 +/- 1.34 3.720% * 0.6198% (0.59 0.02 0.02) = 0.033% QG2 THR 10 - HN ASP- 70 15.12 +/- 1.69 2.800% * 0.6615% (0.63 0.02 0.02) = 0.026% HG3 LYS+ 32 - HN ASP- 70 12.61 +/- 1.24 4.470% * 0.3099% (0.30 0.02 0.02) = 0.020% QG2 THR 11 - HN ASP- 70 16.74 +/- 1.18 1.880% * 0.1723% (0.16 0.02 0.02) = 0.005% HG3 LYS+ 20 - HN ASP- 70 17.06 +/- 1.63 2.122% * 0.1210% (0.12 0.02 0.02) = 0.004% Distance limit 5.25 A violated in 0 structures by 0.04 A, kept. Peak 1853 (0.85, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.421, support = 6.71, residual support = 51.2: HG LEU 71 - HN ASP- 70 4.36 +/- 0.75 47.364% * 40.9809% (0.30 7.73 73.66) = 63.833% kept QD1 LEU 68 - HN ASP- 70 6.38 +/- 0.65 19.136% * 57.1919% (0.65 4.93 11.59) = 35.991% kept QD1 LEU 50 - HN ASP- 70 7.42 +/- 1.31 15.937% * 0.1625% (0.45 0.02 0.02) = 0.085% QD1 LEU 7 - HN ASP- 70 8.76 +/- 0.50 5.822% * 0.1061% (0.30 0.02 0.02) = 0.020% QG2 ILE 79 - HN ASP- 70 10.54 +/- 0.86 3.687% * 0.1435% (0.40 0.02 0.02) = 0.017% QD1 ILE 9 - HN ASP- 70 14.40 +/- 1.73 1.540% * 0.2283% (0.64 0.02 0.02) = 0.012% QG2 ILE 9 - HN ASP- 70 14.64 +/- 1.83 1.554% * 0.2122% (0.59 0.02 0.02) = 0.011% QG2 THR 10 - HN ASP- 70 15.12 +/- 1.69 1.390% * 0.1741% (0.49 0.02 0.02) = 0.008% QG1 VAL 84 - HN ASP- 70 16.51 +/- 1.41 0.998% * 0.2184% (0.61 0.02 0.02) = 0.007% QG2 VAL 84 - HN ASP- 70 15.34 +/- 1.22 1.246% * 0.1530% (0.43 0.02 0.02) = 0.006% QD2 LEU 37 - HN ASP- 70 18.21 +/- 1.36 0.729% * 0.2238% (0.62 0.02 0.02) = 0.005% QG2 VAL 39 - HN ASP- 70 19.04 +/- 1.59 0.598% * 0.2052% (0.57 0.02 0.02) = 0.004% Distance limit 4.90 A violated in 0 structures by 0.06 A, kept. Peak 1854 (0.63, 8.26, 123.21 ppm): 5 chemical-shift based assignments, quality = 0.653, support = 5.79, residual support = 7.87: QB ALA 24 - HN ASP- 70 5.16 +/- 0.62 70.209% * 96.1416% (0.65 5.82 7.91) = 99.489% kept QG1 VAL 4 - HN ASP- 70 10.38 +/- 0.56 9.089% * 3.6503% (0.61 0.24 0.02) = 0.489% kept QD1 ILE 48 - HN ASP- 70 11.07 +/- 1.31 9.548% * 0.0660% (0.13 0.02 0.02) = 0.009% QD1 LEU 35 - HN ASP- 70 11.96 +/- 1.53 7.314% * 0.0831% (0.16 0.02 0.02) = 0.009% QG2 THR 10 - HN ASP- 70 15.12 +/- 1.69 3.840% * 0.0590% (0.12 0.02 0.02) = 0.003% Distance limit 5.01 A violated in 1 structures by 0.31 A, kept. Peak 1855 (3.59, 8.26, 123.21 ppm): 4 chemical-shift based assignments, quality = 0.527, support = 2.52, residual support = 6.39: HA ALA 24 - HN ASP- 70 5.69 +/- 0.49 55.327% * 73.6630% (0.57 2.75 7.91) = 79.889% kept HA2 GLY 25 - HN ASP- 70 6.48 +/- 0.98 39.978% * 25.6329% (0.35 1.58 0.36) = 20.087% kept HA LYS+ 32 - HN ASP- 70 13.93 +/- 1.42 3.840% * 0.2103% (0.22 0.02 0.02) = 0.016% HD3 PRO 17 - HN ASP- 70 23.18 +/- 1.62 0.855% * 0.4937% (0.53 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1856 (2.63, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.951, support = 5.09, residual support = 56.0: HB3 ASP- 70 - HN LYS+ 69 5.29 +/- 0.44 67.843% * 94.1577% (0.95 5.11 56.17) = 99.643% kept HB3 ASP- 6 - HN LYS+ 69 13.80 +/- 0.51 4.003% * 4.5112% (0.41 0.57 0.02) = 0.282% kept QB ASN 29 - HN LYS+ 69 11.28 +/- 1.12 9.069% * 0.1859% (0.48 0.02 0.02) = 0.026% HE3 LYS+ 32 - HN LYS+ 69 14.84 +/- 1.35 3.579% * 0.3525% (0.91 0.02 0.02) = 0.020% HB3 ASP- 75 - HN LYS+ 69 10.57 +/- 1.03 10.093% * 0.0756% (0.20 0.02 0.02) = 0.012% QB MET 102 - HN LYS+ 69 24.83 +/- 6.81 1.780% * 0.3612% (0.93 0.02 0.02) = 0.010% QE LYS+ 99 - HN LYS+ 69 23.53 +/- 5.93 1.424% * 0.1712% (0.44 0.02 0.02) = 0.004% QB ASP- 105 - HN LYS+ 69 29.33 +/- 8.37 1.634% * 0.1179% (0.30 0.02 0.02) = 0.003% QB ASP- 112 - HN LYS+ 69 43.49 +/-13.16 0.576% * 0.0669% (0.17 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.06 A, kept. Peak 1857 (1.25, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.329, support = 0.982, residual support = 0.236: HB3 LYS+ 58 - HN LYS+ 69 10.54 +/- 2.68 16.740% * 72.5895% (0.18 1.28 0.30) = 76.301% kept HG LEU 31 - HN LYS+ 69 8.80 +/- 1.73 23.806% * 6.1081% (0.97 0.02 0.02) = 9.131% kept HG LEU 50 - HN LYS+ 69 9.14 +/- 1.52 20.074% * 5.4054% (0.86 0.02 0.02) = 6.813% kept HB3 LEU 61 - HN LYS+ 69 12.63 +/- 2.36 11.782% * 4.9898% (0.79 0.02 0.02) = 3.692% kept HG13 ILE 79 - HN LYS+ 69 10.29 +/- 0.88 12.446% * 2.1256% (0.34 0.02 0.02) = 1.661% kept QB ALA 116 - HN LYS+ 69 49.25 +/-14.69 7.200% * 2.5618% (0.41 0.02 0.02) = 1.158% kept QG2 THR 10 - HN LYS+ 69 14.68 +/- 1.45 4.514% * 3.2508% (0.52 0.02 0.02) = 0.921% kept QG LYS+ 99 - HN LYS+ 69 23.61 +/- 5.38 1.739% * 2.1256% (0.34 0.02 0.02) = 0.232% kept QG2 THR 85 - HN LYS+ 69 20.05 +/- 0.95 1.699% * 0.8433% (0.13 0.02 0.02) = 0.090% Distance limit 4.23 A violated in 20 structures by 2.62 A, eliminated. Peak unassigned. Peak 1858 (1.40, 7.70, 120.47 ppm): 9 chemical-shift based assignments, quality = 0.847, support = 3.62, residual support = 7.45: HB2 ARG+ 74 - HN VAL 73 6.18 +/- 0.69 18.835% * 90.9087% (0.87 3.97 8.22) = 90.544% kept HB3 LYS+ 58 - HN VAL 73 6.18 +/- 2.33 20.210% * 5.2285% (0.83 0.24 0.02) = 5.587% kept HG2 LYS+ 58 - HN VAL 73 5.96 +/- 2.44 25.142% * 2.6492% (0.31 0.32 0.02) = 3.522% kept HG3 LYS+ 66 - HN VAL 73 7.95 +/- 1.78 12.246% * 0.2355% (0.45 0.02 0.02) = 0.152% kept QB ALA 65 - HN VAL 73 10.45 +/- 1.42 5.284% * 0.4196% (0.80 0.02 0.02) = 0.117% kept HG LEU 28 - HN VAL 73 8.47 +/- 2.86 14.682% * 0.0746% (0.14 0.02 0.02) = 0.058% QG2 THR 10 - HN VAL 73 12.30 +/- 1.84 2.673% * 0.0894% (0.17 0.02 0.02) = 0.013% QB ALA 13 - HN VAL 73 17.31 +/- 1.63 0.842% * 0.1206% (0.23 0.02 0.02) = 0.005% QG LYS+ 119 - HN VAL 73 61.38 +/-15.88 0.086% * 0.2739% (0.52 0.02 0.02) = 0.001% Distance limit 5.45 A violated in 0 structures by 0.02 A, kept. Peak 1859 (1.27, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.768, support = 1.5, residual support = 8.86: HG LEU 50 - HN VAL 73 4.82 +/- 1.44 27.863% * 57.9018% (0.77 1.69 10.39) = 80.374% kept HG13 ILE 79 - HN VAL 73 7.23 +/- 0.99 9.207% * 34.2183% (0.87 0.88 3.22) = 15.695% kept HB3 LYS+ 58 - HN VAL 73 6.18 +/- 2.33 19.890% * 2.3729% (0.22 0.24 0.02) = 2.351% kept HG LEU 31 - HN VAL 73 8.78 +/- 2.70 8.632% * 2.1015% (0.59 0.08 0.02) = 0.904% kept QB ALA 116 - HN VAL 73 48.99 +/-14.94 7.986% * 0.8039% (0.90 0.02 0.02) = 0.320% kept HB3 LEU 31 - HN VAL 73 9.72 +/- 2.46 4.780% * 0.5306% (0.59 0.02 0.02) = 0.126% kept HB3 LEU 61 - HN VAL 73 11.00 +/- 3.16 12.299% * 0.1623% (0.18 0.02 0.64) = 0.099% QG LYS+ 21 - HN VAL 73 12.03 +/- 0.80 1.949% * 0.3992% (0.45 0.02 0.02) = 0.039% HG12 ILE 48 - HN VAL 73 10.34 +/- 2.01 4.580% * 0.1623% (0.18 0.02 0.02) = 0.037% QG2 THR 10 - HN VAL 73 12.30 +/- 1.84 1.619% * 0.3887% (0.44 0.02 0.02) = 0.031% QG LYS+ 99 - HN VAL 73 22.63 +/- 5.73 0.433% * 0.7758% (0.87 0.02 0.02) = 0.017% QG LYS+ 92 - HN VAL 73 20.09 +/- 4.72 0.761% * 0.1826% (0.20 0.02 0.02) = 0.007% Distance limit 4.99 A violated in 0 structures by 0.12 A, kept. Peak 1860 (3.13, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.399, support = 3.91, residual support = 18.4: HA VAL 73 - HN GLY 72 4.81 +/- 0.34 98.817% * 98.9314% (0.40 3.91 18.37) = 99.987% kept HB2 PHE 16 - HN GLY 72 21.84 +/- 1.56 1.183% * 1.0686% (0.84 0.02 0.02) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1861 (2.91, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 6.14, residual support = 30.7: HB2 ASP- 70 - HN GLY 72 5.20 +/- 0.34 51.908% * 78.3989% (0.77 6.59 33.28) = 92.141% kept HD3 ARG+ 74 - HN GLY 72 8.09 +/- 1.31 17.899% * 13.3341% (0.89 0.97 0.17) = 5.404% kept HB2 ASP- 63 - HN GLY 72 8.69 +/- 1.78 17.430% * 5.6453% (0.77 0.47 0.02) = 2.228% kept HB2 ASP- 30 - HN GLY 72 12.08 +/- 0.93 4.299% * 1.8859% (0.77 0.16 0.02) = 0.184% kept HB2 ASP- 54 - HN GLY 72 14.69 +/- 3.75 5.222% * 0.2460% (0.80 0.02 0.02) = 0.029% HE3 LYS+ 33 - HN GLY 72 15.90 +/- 1.76 2.021% * 0.2379% (0.77 0.02 0.02) = 0.011% HB3 PHE 16 - HN GLY 72 22.82 +/- 1.57 0.638% * 0.2096% (0.68 0.02 0.02) = 0.003% HB3 TYR 100 - HN GLY 72 26.87 +/- 5.83 0.583% * 0.0423% (0.14 0.02 0.02) = 0.001% Distance limit 5.46 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 = 0.645, support = 5.99, residual support = 33.2: HB3 ASP- 70 - HN GLY 72 5.24 +/- 0.24 81.346% * 95.6122% (0.65 6.01 33.28) = 99.754% kept HE3 LYS+ 32 - HN GLY 72 14.71 +/- 2.04 4.472% * 2.7823% (0.71 0.16 0.02) = 0.160% kept HB2 ASP- 75 - HN GLY 72 11.60 +/- 1.04 8.500% * 0.5590% (0.25 0.09 0.02) = 0.061% QB ASP- 105 - HN GLY 72 28.99 +/- 8.86 2.154% * 0.3932% (0.80 0.02 0.02) = 0.011% QB MET 102 - HN GLY 72 24.28 +/- 6.82 2.431% * 0.3350% (0.68 0.02 0.02) = 0.010% QB ASP- 112 - HN GLY 72 43.20 +/-13.27 1.097% * 0.3183% (0.65 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1863 (2.64, 8.09, 120.34 ppm): 18 chemical-shift based assignments, quality = 0.668, support = 7.83, residual support = 73.6: HB3 ASP- 70 - HN LEU 71 3.51 +/- 0.43 75.013% * 97.4364% (0.67 7.83 73.66) = 99.957% kept QB MET 102 - HN ASP- 54 27.02 +/- 8.78 2.606% * 0.1919% (0.52 0.02 0.02) = 0.007% QB ASP- 105 - HN ASP- 54 32.00 +/-11.18 1.907% * 0.2252% (0.60 0.02 0.02) = 0.006% HE3 LYS+ 32 - HN LEU 71 13.98 +/- 1.66 1.477% * 0.2745% (0.74 0.02 0.02) = 0.006% QB ASP- 112 - HN ASP- 54 45.79 +/-15.70 1.985% * 0.1824% (0.49 0.02 0.02) = 0.005% HB3 ASP- 70 - HN ASP- 54 16.28 +/- 3.33 1.205% * 0.1824% (0.49 0.02 0.02) = 0.003% HB2 ASP- 75 - HN LEU 71 12.83 +/- 1.31 1.933% * 0.0953% (0.26 0.02 0.02) = 0.003% QB ASP- 105 - HN LEU 71 28.72 +/- 8.41 0.529% * 0.3074% (0.83 0.02 0.02) = 0.002% QB MET 102 - HN LEU 71 24.07 +/- 6.37 0.607% * 0.2620% (0.70 0.02 0.02) = 0.002% QB MET 102 - HN GLU- 8 22.27 +/- 7.86 2.387% * 0.0588% (0.16 0.02 0.02) = 0.002% HB2 ASP- 75 - HN ASP- 54 13.64 +/- 2.05 1.971% * 0.0698% (0.19 0.02 0.02) = 0.002% HE3 LYS+ 32 - HN GLU- 8 14.89 +/- 2.69 1.966% * 0.0617% (0.17 0.02 0.02) = 0.002% QB ASP- 105 - HN GLU- 8 27.44 +/- 8.52 1.582% * 0.0691% (0.19 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN ASP- 54 21.91 +/- 1.80 0.370% * 0.2011% (0.54 0.02 0.02) = 0.001% HB2 ASP- 75 - HN GLU- 8 10.21 +/- 0.64 3.420% * 0.0214% (0.06 0.02 0.02) = 0.001% QB ASP- 112 - HN LEU 71 42.96 +/-12.85 0.197% * 0.2489% (0.67 0.02 0.02) = 0.001% HB3 ASP- 70 - HN GLU- 8 17.34 +/- 1.04 0.667% * 0.0559% (0.15 0.02 0.02) = 0.001% QB ASP- 112 - HN GLU- 8 42.53 +/-11.99 0.177% * 0.0559% (0.15 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.748, support = 7.21, residual support = 12.0: HA LEU 68 - HN GLY 72 3.87 +/- 0.76 77.046% * 69.0162% (0.74 7.56 12.96) = 92.374% kept HB3 SER 67 - HN GLY 72 7.16 +/- 0.69 14.733% * 29.7120% (0.82 2.94 0.27) = 7.604% kept QB SER 95 - HN GLY 72 19.26 +/- 6.70 3.004% * 0.2143% (0.87 0.02 0.02) = 0.011% HB3 SER 45 - HN GLY 72 20.87 +/- 1.84 0.608% * 0.1826% (0.74 0.02 0.02) = 0.002% HA1 GLY 108 - HN GLY 72 38.73 +/-12.51 0.524% * 0.2110% (0.86 0.02 0.02) = 0.002% HA VAL 39 - HN GLY 72 22.19 +/- 1.59 0.501% * 0.2181% (0.89 0.02 0.02) = 0.002% HB THR 41 - HN GLY 72 22.61 +/- 2.18 0.474% * 0.2143% (0.87 0.02 0.02) = 0.002% HA LYS+ 33 - HN GLY 72 16.64 +/- 1.48 1.155% * 0.0675% (0.27 0.02 0.02) = 0.001% HD2 PRO 17 - HN GLY 72 20.38 +/- 1.75 0.667% * 0.0608% (0.25 0.02 0.02) = 0.001% QB SER 103 - HN GLY 72 26.39 +/- 6.76 0.722% * 0.0487% (0.20 0.02 0.02) = 0.001% HA VAL 38 - HN GLY 72 21.15 +/- 1.64 0.565% * 0.0545% (0.22 0.02 0.02) = 0.001% Distance limit 5.35 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 = 0.462, support = 4.5, residual support = 11.4: HB2 LEU 68 - HN ASP- 70 5.52 +/- 0.29 39.847% * 37.2952% (0.43 4.10 11.59) = 51.860% kept HG LEU 68 - HN ASP- 70 6.59 +/- 0.51 24.463% * 54.6012% (0.50 5.08 11.59) = 46.612% kept HG2 PRO 23 - HN ASP- 70 11.29 +/- 0.38 4.639% * 5.5846% (0.37 0.70 0.02) = 0.904% kept HB2 MET 26 - HN ASP- 70 8.44 +/- 0.62 11.649% * 1.2085% (0.50 0.11 0.02) = 0.491% kept HG2 GLU- 3 - HN ASP- 70 8.65 +/- 1.05 11.465% * 0.2348% (0.55 0.02 0.02) = 0.094% HG3 GLU- 36 - HN ASP- 70 19.57 +/- 1.82 0.983% * 0.2659% (0.62 0.02 0.02) = 0.009% HG2 GLN 49 - HN ASP- 70 14.36 +/- 1.42 2.506% * 0.0959% (0.22 0.02 0.02) = 0.008% QG GLU- 89 - HN ASP- 70 20.72 +/- 1.88 0.832% * 0.2148% (0.50 0.02 0.02) = 0.006% HG3 GLU- 19 - HN ASP- 70 19.68 +/- 1.67 0.927% * 0.1818% (0.43 0.02 0.02) = 0.006% QG GLU- 98 - HN ASP- 70 21.83 +/- 4.55 1.022% * 0.1260% (0.30 0.02 0.02) = 0.004% QG GLU- 101 - HN ASP- 70 25.61 +/- 5.42 0.597% * 0.1479% (0.35 0.02 0.02) = 0.003% HB2 GLU- 36 - HN ASP- 70 18.63 +/- 1.24 1.070% * 0.0434% (0.10 0.02 0.02) = 0.002% Distance limit 5.44 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 = 4.19, residual support = 5.05: HB2 ARG+ 74 - HN GLY 76 5.39 +/- 0.27 74.964% * 95.4230% (0.86 4.21 5.07) = 99.536% kept HB3 LYS+ 58 - HN GLY 76 11.29 +/- 0.78 8.689% * 3.5450% (0.76 0.18 0.02) = 0.429% kept HG LEU 28 - HN GLY 76 14.88 +/- 2.21 4.637% * 0.1737% (0.33 0.02 0.02) = 0.011% QB ALA 65 - HN GLY 76 17.15 +/- 1.61 2.764% * 0.2621% (0.49 0.02 0.02) = 0.010% QG2 THR 10 - HN GLY 76 13.02 +/- 0.84 5.467% * 0.0917% (0.17 0.02 0.02) = 0.007% HG3 LYS+ 66 - HN GLY 76 16.40 +/- 1.37 2.923% * 0.1030% (0.19 0.02 0.02) = 0.004% QG LYS+ 119 - HN GLY 76 62.84 +/-16.21 0.555% * 0.4015% (0.76 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.05 A, kept. Peak 1867 (1.39, 7.61, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.976, support = 4.35, residual support = 48.9: HB2 ARG+ 74 - HN TYR 77 4.05 +/- 0.40 81.682% * 86.7441% (0.98 4.40 49.38) = 98.520% kept HB3 LYS+ 58 - HN TYR 77 9.12 +/- 0.78 8.611% * 12.1090% (0.87 0.69 20.26) = 1.450% kept QG2 THR 10 - HN TYR 77 12.14 +/- 0.92 3.439% * 0.3300% (0.20 0.08 0.02) = 0.016% HG LEU 28 - HN TYR 77 13.83 +/- 2.37 2.724% * 0.1509% (0.37 0.02 0.02) = 0.006% QB ALA 65 - HN TYR 77 16.44 +/- 1.65 1.544% * 0.2277% (0.56 0.02 0.02) = 0.005% HG3 LYS+ 66 - HN TYR 77 15.42 +/- 1.21 1.629% * 0.0895% (0.22 0.02 0.02) = 0.002% QG LYS+ 119 - HN TYR 77 62.55 +/-16.02 0.371% * 0.3488% (0.87 0.02 0.02) = 0.002% Distance limit 5.04 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 = 0.926, support = 4.4, residual support = 36.1: HG LEU 7 - HN TYR 77 3.85 +/- 0.42 66.683% * 46.4835% (0.96 4.05 36.09) = 71.716% kept HB2 LEU 7 - HN TYR 77 5.62 +/- 0.38 23.205% * 52.6010% (0.83 5.29 36.09) = 28.241% kept QD LYS+ 99 - HN TYR 77 23.04 +/- 7.05 6.474% * 0.2375% (1.00 0.02 0.02) = 0.036% QB LYS+ 118 - HN TYR 77 58.52 +/-16.36 0.417% * 0.2359% (0.99 0.02 0.02) = 0.002% HB2 ARG+ 47 - HN TYR 77 16.35 +/- 1.02 0.981% * 0.0662% (0.28 0.02 0.02) = 0.002% QD LYS+ 92 - HN TYR 77 22.07 +/- 4.31 0.647% * 0.0978% (0.41 0.02 0.02) = 0.001% HG2 LYS+ 34 - HN TYR 77 14.37 +/- 0.75 1.412% * 0.0367% (0.15 0.02 0.02) = 0.001% QD LYS+ 119 - HN TYR 77 62.59 +/-15.62 0.112% * 0.1347% (0.56 0.02 0.02) = 0.000% QD LYS+ 120 - HN TYR 77 66.31 +/-15.99 0.069% * 0.1067% (0.45 0.02 0.02) = 0.000% Distance limit 5.04 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 = 4.54, residual support = 49.4: HB3 ARG+ 74 - HN TYR 77 4.83 +/- 0.59 86.168% * 99.8829% (0.83 4.55 49.38) = 99.981% kept QD2 LEU 31 - HN TYR 77 9.58 +/- 1.90 13.832% * 0.1171% (0.22 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1870 (2.76, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.509, support = 2.5, residual support = 2.35: HB2 TYR 5 - HN TYR 77 4.42 +/- 0.58 68.580% * 43.2765% (0.56 1.96 1.78) = 64.245% kept HB2 ASP- 6 - HN TYR 77 6.31 +/- 0.98 29.688% * 55.6031% (0.41 3.48 3.37) = 35.733% kept HG2 GLU- 36 - HN TYR 77 18.58 +/- 1.62 0.961% * 0.7714% (0.99 0.02 0.02) = 0.016% QB ASN 88 - HN TYR 77 20.36 +/- 1.62 0.770% * 0.3489% (0.45 0.02 0.02) = 0.006% Distance limit 5.11 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 = 0.309, support = 3.27, residual support = 9.08: HB2 ASP- 75 - HN TYR 77 5.19 +/- 0.30 68.077% * 72.7070% (0.28 3.48 9.73) = 93.336% kept QB MET 102 - HN TYR 77 24.75 +/- 8.96 14.696% * 22.5577% (0.76 0.39 0.02) = 6.251% kept QB ASP- 105 - HN TYR 77 29.76 +/-10.07 11.200% * 1.3482% (0.89 0.02 0.02) = 0.285% kept HB3 ASP- 70 - HN TYR 77 14.82 +/- 0.93 3.096% * 1.0917% (0.72 0.02 0.02) = 0.064% HE3 LYS+ 32 - HN TYR 77 18.00 +/- 2.08 1.998% * 1.2038% (0.80 0.02 0.02) = 0.045% QB ASP- 112 - HN TYR 77 44.37 +/-13.79 0.933% * 1.0917% (0.72 0.02 0.02) = 0.019% Distance limit 5.07 A violated in 0 structures by 0.17 A, kept. Peak 1872 (3.11, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 1.58, residual support = 3.22: HA VAL 73 - HN ILE 79 7.39 +/- 0.79 100.000% *100.0000% (0.82 1.58 3.22) = 100.000% kept Distance limit 5.50 A violated in 13 structures by 1.89 A, kept. Peak 1873 (2.74, 9.19, 127.38 ppm): 3 chemical-shift based assignments, quality = 0.616, support = 1.38, residual support = 9.82: HB2 TYR 5 - HN ILE 79 7.99 +/- 0.88 37.070% * 69.5229% (0.89 1.01 0.76) = 60.534% kept HB3 PHE 51 - HN ILE 79 6.82 +/- 0.48 56.134% * 29.8579% (0.20 1.94 23.76) = 39.368% kept HG2 GLU- 36 - HN ILE 79 14.51 +/- 1.72 6.796% * 0.6191% (0.40 0.02 0.02) = 0.099% Distance limit 5.50 A violated in 2 structures by 0.89 A, kept. Peak 1874 (2.02, 9.24, 128.32 ppm): 14 chemical-shift based assignments, quality = 0.595, support = 7.16, residual support = 54.8: HB ILE 79 - HN HIS 80 4.30 +/- 0.38 32.961% * 69.4266% (0.66 8.16 47.84) = 78.665% kept HG3 GLN 49 - HN HIS 80 4.73 +/- 0.55 26.404% * 17.1271% (0.33 4.05 110.21) = 15.545% kept HB ILE 9 - HN HIS 80 6.90 +/- 2.16 16.594% * 9.2887% (0.36 2.03 0.89) = 5.298% kept HG3 MET 46 - HN HIS 80 9.16 +/- 1.13 3.944% * 2.9818% (0.52 0.45 0.37) = 0.404% kept HG3 GLU- 60 - HN HIS 80 7.94 +/- 1.18 6.927% * 0.1603% (0.63 0.02 0.02) = 0.038% QB MET 18 - HN HIS 80 8.91 +/- 1.35 4.853% * 0.1557% (0.61 0.02 0.02) = 0.026% HB3 LYS+ 34 - HN HIS 80 12.42 +/- 1.38 1.414% * 0.1193% (0.47 0.02 0.02) = 0.006% HB2 GLU- 19 - HN HIS 80 12.35 +/- 1.77 2.676% * 0.0483% (0.19 0.02 0.02) = 0.004% QB LYS+ 99 - HN HIS 80 18.32 +/- 4.66 0.757% * 0.1702% (0.66 0.02 0.02) = 0.004% QG MET 96 - HN HIS 80 18.05 +/- 2.95 0.583% * 0.1193% (0.47 0.02 0.02) = 0.002% HB VAL 97 - HN HIS 80 19.19 +/- 3.43 0.455% * 0.1327% (0.52 0.02 0.02) = 0.002% HB3 MET 26 - HN HIS 80 12.63 +/- 1.64 1.749% * 0.0344% (0.13 0.02 0.02) = 0.002% QG MET 102 - HN HIS 80 21.53 +/- 6.43 0.601% * 0.0714% (0.28 0.02 0.02) = 0.001% HB VAL 114 - HN HIS 80 51.82 +/-13.23 0.082% * 0.1643% (0.64 0.02 0.02) = 0.000% Distance limit 4.90 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 = 0.184, support = 0.97, residual support = 0.414: HB3 MET 46 - HN HIS 80 9.44 +/- 0.91 16.159% * 49.9026% (0.23 1.03 0.37) = 43.606% kept HG LEU 35 - HN HIS 80 9.02 +/- 3.16 25.137% * 31.2761% (0.13 1.12 0.47) = 42.513% kept HB2 LEU 35 - HN HIS 80 9.77 +/- 2.62 16.384% * 11.9762% (0.13 0.43 0.47) = 10.611% kept HB2 LEU 61 - HN HIS 80 9.16 +/- 1.64 20.335% * 1.0636% (0.25 0.02 0.02) = 1.170% kept HD2 LYS+ 20 - HN HIS 80 11.63 +/- 1.76 11.069% * 1.6044% (0.38 0.02 0.02) = 0.960% kept HB3 LYS+ 66 - HN HIS 80 14.32 +/- 3.19 7.762% * 1.7189% (0.41 0.02 0.02) = 0.721% kept QB GLU- 3 - HN HIS 80 16.16 +/- 1.03 3.153% * 2.4582% (0.59 0.02 0.02) = 0.419% kept Distance limit 5.50 A violated in 6 structures by 1.06 A, kept. Not enough quality. Peak unassigned. Peak 1876 (1.60, 9.24, 128.32 ppm): 13 chemical-shift based assignments, quality = 0.603, support = 6.06, residual support = 108.9: HB3 GLN 49 - HN HIS 80 3.64 +/- 0.78 49.691% * 93.4912% (0.61 6.13 110.21) = 98.775% kept HG2 ARG+ 47 - HN HIS 80 6.79 +/- 1.19 12.850% * 2.1931% (0.23 0.38 0.02) = 0.599% kept HB3 LYS+ 58 - HN HIS 80 7.42 +/- 0.75 9.029% * 2.8146% (0.22 0.50 0.15) = 0.540% kept HB2 LEU 57 - HN HIS 80 7.56 +/- 1.19 8.628% * 0.1654% (0.33 0.02 0.13) = 0.030% HB VAL 73 - HN HIS 80 8.92 +/- 1.28 5.712% * 0.1276% (0.25 0.02 0.02) = 0.015% QD LYS+ 66 - HN HIS 80 12.73 +/- 1.71 2.146% * 0.3137% (0.63 0.02 0.02) = 0.014% QD LYS+ 58 - HN HIS 80 8.96 +/- 0.75 4.496% * 0.1049% (0.21 0.02 0.15) = 0.010% HB3 LEU 37 - HN HIS 80 16.71 +/- 1.61 0.683% * 0.3391% (0.68 0.02 0.02) = 0.005% HD3 LYS+ 34 - HN HIS 80 13.42 +/- 1.82 1.724% * 0.0757% (0.15 0.02 0.02) = 0.003% HD3 LYS+ 33 - HN HIS 80 14.65 +/- 1.61 1.087% * 0.1159% (0.23 0.02 0.02) = 0.003% HG3 LYS+ 34 - HN HIS 80 12.74 +/- 2.13 1.999% * 0.0595% (0.12 0.02 0.02) = 0.003% HG2 LYS+ 34 - HN HIS 80 12.87 +/- 1.71 1.833% * 0.0595% (0.12 0.02 0.02) = 0.002% QB ARG+ 115 - HN HIS 80 48.87 +/-11.88 0.122% * 0.1397% (0.28 0.02 0.02) = 0.000% Distance limit 5.25 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 = 0.456, support = 3.74, residual support = 19.3: HG12 ILE 79 - HN HIS 80 4.96 +/- 0.60 32.470% * 28.5109% (0.17 6.69 47.84) = 39.396% kept HG2 ARG+ 78 - HN HIS 80 5.86 +/- 1.40 25.738% * 30.5360% (0.63 1.94 0.68) = 33.446% kept HG13 ILE 9 - HN HIS 80 7.83 +/- 2.19 16.891% * 31.8802% (0.66 1.90 0.89) = 22.915% kept HB3 LYS+ 58 - HN HIS 80 7.42 +/- 0.75 11.346% * 8.5825% (0.68 0.50 0.15) = 4.144% kept HG2 LYS+ 58 - HN HIS 80 8.48 +/- 0.91 7.264% * 0.1664% (0.33 0.02 0.15) = 0.051% QB ALA 13 - HN HIS 80 10.34 +/- 1.16 4.406% * 0.2074% (0.41 0.02 0.99) = 0.039% HG3 LYS+ 66 - HN HIS 80 13.77 +/- 1.58 1.884% * 0.1166% (0.23 0.02 0.02) = 0.009% Distance limit 5.04 A violated in 0 structures by 0.01 A, kept. Peak 1878 (1.09, 9.24, 128.32 ppm): 6 chemical-shift based assignments, quality = 0.537, support = 4.21, residual support = 23.9: QG2 THR 10 - HN HIS 80 5.13 +/- 1.26 31.370% * 51.6633% (0.63 4.59 19.90) = 58.043% kept QG2 THR 11 - HN HIS 80 6.77 +/- 1.62 20.533% * 31.6014% (0.57 3.14 13.36) = 23.239% kept QB ALA 81 - HN HIS 80 4.67 +/- 0.36 31.946% * 16.2812% (0.21 4.37 49.52) = 18.628% kept HG3 LYS+ 32 - HN HIS 80 10.02 +/- 2.95 6.938% * 0.2366% (0.66 0.02 0.02) = 0.059% HG3 LYS+ 20 - HN HIS 80 10.12 +/- 1.45 3.652% * 0.1753% (0.49 0.02 0.02) = 0.023% HB3 LYS+ 20 - HN HIS 80 9.61 +/- 1.74 5.560% * 0.0423% (0.12 0.02 0.02) = 0.008% Distance limit 5.01 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 = 0.86, support = 4.06, residual support = 17.0: HB2 GLN 49 - HN ALA 81 5.43 +/- 0.82 40.536% * 88.8154% (0.91 4.27 18.21) = 92.832% kept HG2 MET 46 - HN ALA 81 5.43 +/- 1.15 43.703% * 5.5783% (0.16 1.48 0.98) = 6.286% kept HB VAL 84 - HN ALA 81 9.97 +/- 0.64 6.325% * 4.8169% (0.94 0.22 0.02) = 0.786% kept HB3 TYR 22 - HN ALA 81 11.31 +/- 1.17 4.680% * 0.4297% (0.94 0.02 0.02) = 0.052% HG2 GLU- 19 - HN ALA 81 11.62 +/- 1.45 4.757% * 0.3597% (0.79 0.02 0.02) = 0.044% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1880 (2.02, 8.69, 131.78 ppm): 14 chemical-shift based assignments, quality = 0.704, support = 3.38, residual support = 10.7: HB ILE 79 - HN ALA 81 6.14 +/- 0.56 15.346% * 51.2669% (0.92 4.08 14.08) = 45.830% kept HB ILE 9 - HN ALA 81 5.71 +/- 1.57 22.970% * 24.5411% (0.49 3.64 5.75) = 32.839% kept HG3 GLN 49 - HN ALA 81 6.52 +/- 1.35 19.197% * 11.3527% (0.46 1.82 18.21) = 12.696% kept HG3 MET 46 - HN ALA 81 6.47 +/- 0.87 13.560% * 10.3859% (0.72 1.06 0.98) = 8.204% kept QB MET 18 - HN ALA 81 7.20 +/- 1.88 14.771% * 0.2300% (0.84 0.02 0.02) = 0.198% kept HB3 LYS+ 34 - HN ALA 81 12.22 +/- 1.73 2.073% * 0.8931% (0.65 0.10 0.02) = 0.108% kept HG3 GLU- 60 - HN ALA 81 9.41 +/- 1.64 5.055% * 0.2367% (0.87 0.02 0.02) = 0.070% QB LYS+ 99 - HN ALA 81 17.06 +/- 4.44 1.255% * 0.2514% (0.92 0.02 0.02) = 0.018% QG MET 96 - HN ALA 81 17.32 +/- 3.01 1.240% * 0.1762% (0.65 0.02 0.02) = 0.013% HB VAL 97 - HN ALA 81 18.09 +/- 2.85 0.785% * 0.1960% (0.72 0.02 0.02) = 0.009% HB2 GLU- 19 - HN ALA 81 12.61 +/- 1.56 1.703% * 0.0713% (0.26 0.02 0.02) = 0.007% QG MET 102 - HN ALA 81 20.40 +/- 5.93 0.696% * 0.1054% (0.39 0.02 0.02) = 0.004% HB3 MET 26 - HN ALA 81 14.36 +/- 1.63 1.259% * 0.0508% (0.19 0.02 0.02) = 0.004% HB VAL 114 - HN ALA 81 50.77 +/-11.87 0.088% * 0.2426% (0.89 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1881 (1.84, 8.69, 131.78 ppm): 9 chemical-shift based assignments, quality = 0.555, support = 2.04, residual support = 11.5: HB VAL 82 - HN ALA 81 5.16 +/- 0.83 26.086% * 38.9853% (0.53 2.69 19.79) = 56.979% kept HB3 MET 46 - HN ALA 81 6.84 +/- 1.14 14.677% * 21.3619% (0.46 1.71 0.98) = 17.567% kept HB2 LEU 35 - HN ALA 81 8.36 +/- 3.17 10.858% * 20.0908% (0.65 1.14 0.11) = 12.222% kept HG LEU 35 - HN ALA 81 7.98 +/- 3.91 17.502% * 10.6099% (0.65 0.60 0.11) = 10.404% kept HB2 LEU 50 - HN ALA 81 9.06 +/- 1.20 5.514% * 7.7705% (0.94 0.30 0.02) = 2.401% kept HG3 PRO 17 - HN ALA 81 9.48 +/- 2.32 9.828% * 0.2696% (0.49 0.02 0.02) = 0.148% kept QB LYS+ 32 - HN ALA 81 8.36 +/- 3.15 9.011% * 0.2901% (0.53 0.02 0.02) = 0.146% kept HG2 LYS+ 32 - HN ALA 81 10.69 +/- 2.83 4.100% * 0.5078% (0.93 0.02 0.02) = 0.117% kept HB2 LYS+ 58 - HN ALA 81 12.67 +/- 1.20 2.424% * 0.1141% (0.21 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1882 (1.43, 8.69, 131.78 ppm): 8 chemical-shift based assignments, quality = 0.252, support = 8.93, residual support = 49.0: QG2 THR 10 - HN ALA 81 2.57 +/- 0.85 75.741% * 23.0237% (0.13 10.51 60.85) = 79.129% kept HG13 ILE 9 - HN ALA 81 6.98 +/- 1.86 6.774% * 46.5468% (0.72 3.83 5.75) = 14.307% kept HG2 ARG+ 78 - HN ALA 81 7.92 +/- 1.36 5.981% * 14.5104% (0.61 1.41 0.02) = 3.938% kept QB ALA 13 - HN ALA 81 7.09 +/- 1.06 7.163% * 6.1210% (0.84 0.43 0.02) = 1.989% kept HB3 LYS+ 58 - HN ALA 81 11.57 +/- 0.76 1.459% * 9.2499% (0.93 0.59 0.02) = 0.613% kept HG2 LYS+ 58 - HN ALA 81 12.66 +/- 0.84 1.451% * 0.2544% (0.75 0.02 0.02) = 0.017% HG3 LYS+ 66 - HN ALA 81 16.68 +/- 1.85 0.442% * 0.2055% (0.61 0.02 0.02) = 0.004% QB ALA 65 - HN ALA 81 15.38 +/- 1.52 0.989% * 0.0883% (0.26 0.02 0.02) = 0.004% 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 = 0.467, support = 10.1, residual support = 58.1: QG2 THR 10 - HN ALA 81 2.57 +/- 0.85 78.482% * 47.1795% (0.45 10.51 60.85) = 94.283% kept HG13 ILE 79 - HN ALA 81 7.78 +/- 0.35 4.914% * 37.2627% (0.89 4.16 14.08) = 4.663% kept HG LEU 50 - HN ALA 81 10.22 +/- 0.80 2.464% * 10.8584% (0.79 1.37 0.02) = 0.681% kept HG12 ILE 48 - HN ALA 81 7.78 +/- 0.94 4.630% * 2.5662% (0.19 1.37 23.83) = 0.303% kept HB3 LYS+ 58 - HN ALA 81 11.57 +/- 0.76 1.530% * 1.3512% (0.23 0.59 0.02) = 0.053% HG LEU 31 - HN ALA 81 10.29 +/- 1.49 1.722% * 0.1226% (0.61 0.02 0.02) = 0.005% HB3 LEU 31 - HN ALA 81 11.81 +/- 1.80 1.284% * 0.1226% (0.61 0.02 0.02) = 0.004% QG LYS+ 21 - HN ALA 81 13.85 +/- 1.22 1.022% * 0.0922% (0.46 0.02 0.02) = 0.002% QG LYS+ 99 - HN ALA 81 17.41 +/- 4.08 0.496% * 0.1792% (0.89 0.02 0.02) = 0.002% HB3 LEU 61 - HN ALA 81 11.30 +/- 1.63 1.984% * 0.0375% (0.19 0.02 0.02) = 0.002% QG LYS+ 92 - HN ALA 81 13.83 +/- 2.69 1.404% * 0.0422% (0.21 0.02 0.02) = 0.002% QB ALA 116 - HN ALA 81 46.54 +/-11.26 0.066% * 0.1857% (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 = 0.727, support = 3.69, residual support = 13.0: HG2 MET 46 - HN VAL 82 4.09 +/- 1.41 54.955% * 45.7124% (0.61 4.02 15.43) = 56.434% kept HG2 GLN 49 - HN VAL 82 6.23 +/- 1.66 36.173% * 53.5641% (0.88 3.26 9.85) = 43.527% kept HG3 GLU- 36 - HN VAL 82 11.43 +/- 2.26 5.877% * 0.1486% (0.40 0.02 0.02) = 0.020% QG GLU- 94 - HN VAL 82 13.75 +/- 2.28 2.033% * 0.2875% (0.77 0.02 0.02) = 0.013% HG2 PRO 23 - HN VAL 82 17.84 +/- 1.35 0.962% * 0.2875% (0.77 0.02 0.02) = 0.006% Distance limit 4.91 A violated in 0 structures by 0.04 A, kept. Peak 1885 (1.48, 8.62, 118.62 ppm): 6 chemical-shift based assignments, quality = 0.501, support = 5.18, residual support = 36.5: HB3 ARG+ 47 - HN VAL 82 3.56 +/- 1.06 80.179% * 93.6841% (0.50 5.20 36.70) = 99.572% kept HG12 ILE 9 - HN VAL 82 10.22 +/- 1.73 6.078% * 4.2550% (0.33 0.36 0.02) = 0.343% kept HG12 ILE 79 - HN VAL 82 10.28 +/- 0.59 5.434% * 0.3859% (0.54 0.02 0.15) = 0.028% QG LYS+ 33 - HN VAL 82 11.97 +/- 1.42 4.488% * 0.4371% (0.61 0.02 0.02) = 0.026% HB3 LYS+ 58 - HN VAL 82 12.79 +/- 0.98 2.842% * 0.6032% (0.84 0.02 0.02) = 0.023% HB2 LYS+ 21 - HN VAL 82 17.51 +/- 1.72 0.979% * 0.6349% (0.89 0.02 0.02) = 0.008% Distance limit 4.98 A violated in 0 structures by 0.03 A, kept. Peak 1886 (2.00, 8.65, 123.02 ppm): 11 chemical-shift based assignments, quality = 0.572, support = 3.91, residual support = 35.4: HG3 MET 46 - HN VAL 84 4.80 +/- 0.81 55.756% * 84.3001% (0.57 3.97 36.08) = 98.192% kept HB ILE 9 - HN VAL 84 12.05 +/- 1.65 6.093% * 12.2036% (0.76 0.43 0.02) = 1.553% kept HG3 GLU- 60 - HN VAL 84 9.53 +/- 2.33 16.280% * 0.2941% (0.40 0.02 0.02) = 0.100% kept QG MET 102 - HN VAL 84 18.76 +/- 5.89 3.283% * 0.6206% (0.83 0.02 0.02) = 0.043% HB3 LYS+ 34 - HN VAL 84 14.03 +/- 1.05 2.769% * 0.4764% (0.64 0.02 0.02) = 0.028% HB3 MET 26 - HN VAL 84 16.76 +/- 1.48 1.856% * 0.6503% (0.87 0.02 0.02) = 0.025% HB2 GLU- 19 - HN VAL 84 19.54 +/- 1.76 1.140% * 0.6546% (0.88 0.02 0.02) = 0.016% HG2 PRO 17 - HN VAL 84 17.34 +/- 1.98 1.694% * 0.4244% (0.57 0.02 0.02) = 0.015% QB LYS+ 99 - HN VAL 84 15.07 +/- 4.14 4.574% * 0.1149% (0.15 0.02 0.02) = 0.011% HB2 LYS+ 33 - HN VAL 84 13.05 +/- 1.55 3.314% * 0.1461% (0.20 0.02 0.02) = 0.010% HB ILE 79 - HN VAL 84 13.17 +/- 0.72 3.239% * 0.1149% (0.15 0.02 0.02) = 0.008% Distance limit 5.49 A violated in 0 structures by 0.01 A, kept. Peak 1887 (1.84, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.449, support = 4.76, residual support = 28.1: HB3 MET 46 - HN VAL 84 4.93 +/- 0.60 40.331% * 61.1735% (0.43 5.58 36.08) = 70.040% kept HB VAL 82 - HN VAL 84 5.68 +/- 0.59 28.482% * 36.7181% (0.50 2.88 9.66) = 29.689% kept QB LYS+ 32 - HN VAL 84 8.02 +/- 2.46 13.635% * 0.2552% (0.50 0.02 0.02) = 0.099% HG2 LYS+ 32 - HN VAL 84 10.40 +/- 2.19 5.114% * 0.4467% (0.87 0.02 0.02) = 0.065% HB2 LEU 35 - HN VAL 84 10.66 +/- 1.74 4.707% * 0.3096% (0.61 0.02 0.02) = 0.041% HG LEU 35 - HN VAL 84 11.57 +/- 2.14 3.724% * 0.3096% (0.61 0.02 0.02) = 0.033% HB2 LEU 50 - HN VAL 84 14.21 +/- 0.72 1.721% * 0.4497% (0.88 0.02 0.02) = 0.022% HG3 PRO 17 - HN VAL 84 16.92 +/- 2.17 1.341% * 0.2371% (0.46 0.02 0.02) = 0.009% HB2 LYS+ 58 - HN VAL 84 17.23 +/- 1.34 0.946% * 0.1003% (0.20 0.02 0.02) = 0.003% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 1888 (4.19, 8.21, 110.69 ppm): 12 chemical-shift based assignments, quality = 0.154, support = 4.34, residual support = 43.8: O HA THR 85 - HN GLY 86 3.44 +/- 0.17 52.863% * 95.7031% (0.16 10.0 4.34 44.67) = 97.453% kept HA VAL 84 - HN GLY 86 4.08 +/- 0.58 34.103% * 3.8647% (0.03 1.0 4.60 9.00) = 2.539% kept HA GLU- 89 - HN GLY 86 9.11 +/- 1.25 3.299% * 0.0360% (0.06 1.0 0.02 0.28) = 0.002% HA LYS+ 92 - HN GLY 86 11.22 +/- 3.37 3.237% * 0.0360% (0.06 1.0 0.02 0.02) = 0.002% HA GLU- 98 - HN GLY 86 16.04 +/- 5.37 2.894% * 0.0214% (0.04 1.0 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLY 86 16.65 +/- 5.32 1.219% * 0.0360% (0.06 1.0 0.02 0.02) = 0.001% HB THR 14 - HN GLY 86 12.70 +/- 1.40 1.210% * 0.0296% (0.05 1.0 0.02 0.02) = 0.001% HA LEU 37 - HN GLY 86 14.05 +/- 1.30 0.870% * 0.0360% (0.06 1.0 0.02 0.02) = 0.001% HA1 GLY 76 - HN GLY 86 25.98 +/- 0.83 0.128% * 0.0885% (0.15 1.0 0.02 0.02) = 0.000% HA THR 2 - HN GLY 86 30.24 +/- 1.40 0.082% * 0.0860% (0.14 1.0 0.02 0.02) = 0.000% HB THR 2 - HN GLY 86 32.97 +/- 1.52 0.063% * 0.0360% (0.06 1.0 0.02 0.02) = 0.000% HA LYS+ 118 - HN GLY 86 58.53 +/-13.07 0.032% * 0.0267% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.50 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 = 5.16, residual support = 44.7: QG2 THR 85 - HN GLY 86 2.50 +/- 0.57 93.847% * 99.6277% (0.16 5.16 44.67) = 99.985% kept QG2 THR 10 - HN GLY 86 7.95 +/- 1.18 5.142% * 0.2393% (0.10 0.02 0.02) = 0.013% HB3 LEU 61 - HN GLY 86 13.55 +/- 2.72 1.011% * 0.1330% (0.05 0.02 0.02) = 0.001% Distance limit 4.61 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 = 2.52, residual support = 5.02: O QA GLY 86 - HN GLY 86 2.27 +/- 0.05 83.773% * 98.1793% (0.15 10.0 2.52 5.03) = 99.719% kept QA GLY 87 - HN GLY 86 4.09 +/- 0.25 15.136% * 1.5268% (0.06 1.0 0.80 1.13) = 0.280% kept HA GLU- 36 - HN GLY 86 11.61 +/- 1.69 0.765% * 0.0418% (0.06 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HN GLY 86 20.93 +/- 1.16 0.111% * 0.0982% (0.15 1.0 0.02 0.02) = 0.000% HB3 SER 27 - HN GLY 86 19.05 +/- 1.46 0.151% * 0.0576% (0.09 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HN GLY 86 25.08 +/- 1.16 0.063% * 0.0962% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.13, support = 5.39, residual support = 40.8: T HN THR 85 - HN GLY 86 2.42 +/- 0.22 79.839% * 64.0103% (0.14 10.00 5.58 44.67) = 89.253% kept T HN VAL 84 - HN GLY 86 4.15 +/- 0.31 17.128% * 35.9190% (0.08 10.00 3.85 9.00) = 10.745% kept HN VAL 82 - HN GLY 86 7.92 +/- 0.43 2.466% * 0.0359% (0.08 1.00 0.02 0.02) = 0.002% HN LEU 61 - HN GLY 86 13.56 +/- 1.41 0.527% * 0.0164% (0.04 1.00 0.02 0.02) = 0.000% HN MET 1 - HN GLY 86 31.13 +/- 1.27 0.040% * 0.0184% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.97, support = 2.16, residual support = 14.5: QG GLU- 89 - HN ASN 88 4.58 +/- 0.59 71.364% * 93.0500% (0.97 2.17 14.58) = 99.755% kept QG GLU- 98 - HN ASN 88 14.41 +/- 4.06 8.527% * 0.6688% (0.76 0.02 0.02) = 0.086% QG GLU- 101 - HN ASN 88 17.46 +/- 6.26 4.598% * 0.7309% (0.83 0.02 0.02) = 0.050% HG3 GLU- 36 - HN ASN 88 14.63 +/- 1.97 2.988% * 0.6011% (0.68 0.02 0.02) = 0.027% HB2 GLU- 36 - HN ASN 88 13.56 +/- 2.32 4.121% * 0.3284% (0.37 0.02 0.02) = 0.020% HG LEU 68 - HN ASN 88 20.52 +/- 2.15 1.048% * 0.8578% (0.97 0.02 0.02) = 0.014% HG3 GLU- 19 - HN ASN 88 21.47 +/- 2.14 0.886% * 0.8078% (0.92 0.02 0.02) = 0.011% HB2 LEU 68 - HN ASN 88 22.12 +/- 1.76 0.832% * 0.8078% (0.92 0.02 0.02) = 0.010% HB ILE 48 - HN ASN 88 13.40 +/- 1.59 3.878% * 0.1732% (0.20 0.02 0.02) = 0.010% HB2 MET 26 - HN ASN 88 22.12 +/- 1.96 0.782% * 0.8578% (0.97 0.02 0.02) = 0.010% HG2 GLU- 3 - HN ASN 88 27.77 +/- 1.95 0.381% * 0.8731% (0.99 0.02 0.02) = 0.005% HG2 PRO 23 - HN ASN 88 24.24 +/- 2.10 0.593% * 0.2433% (0.28 0.02 0.02) = 0.002% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 1894 (1.23, 8.34, 118.89 ppm): 4 chemical-shift based assignments, quality = 0.676, support = 1.25, residual support = 1.93: QG2 THR 10 - HN ASN 88 7.68 +/- 1.58 32.305% * 79.6472% (0.59 1.63 2.67) = 72.250% kept QG2 THR 85 - HN ASN 88 6.00 +/- 0.72 51.300% * 18.9589% (0.92 0.25 0.02) = 27.310% kept HB3 LEU 61 - HN ASN 88 14.19 +/- 3.48 13.939% * 1.0674% (0.64 0.02 0.02) = 0.418% kept HG LEU 31 - HN ASN 88 17.39 +/- 1.66 2.456% * 0.3265% (0.20 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 0 structures by 0.14 A, kept. Peak 1895 (1.43, 6.92, 112.94 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 4.35, residual support = 9.86: QB ALA 13 - HD22 ASN 88 5.58 +/- 2.88 45.344% * 90.3958% (0.81 4.48 10.21) = 95.451% kept QG2 THR 10 - HD22 ASN 88 6.80 +/- 1.72 30.618% * 5.9106% (0.12 1.90 2.67) = 4.214% kept HG13 ILE 9 - HD22 ASN 88 13.81 +/- 2.63 4.305% * 2.1792% (0.69 0.13 0.02) = 0.218% kept HB3 LYS+ 58 - HD22 ASN 88 18.98 +/- 2.45 3.334% * 0.4462% (0.89 0.02 0.02) = 0.035% QB ALA 65 - HD22 ASN 88 18.54 +/- 3.17 8.781% * 0.1252% (0.25 0.02 0.02) = 0.026% HG2 LYS+ 58 - HD22 ASN 88 20.10 +/- 2.73 2.454% * 0.3605% (0.72 0.02 0.02) = 0.021% HG3 LYS+ 66 - HD22 ASN 88 22.33 +/- 2.68 2.762% * 0.2913% (0.58 0.02 0.02) = 0.019% HG2 ARG+ 78 - HD22 ASN 88 16.17 +/- 2.35 2.402% * 0.2913% (0.58 0.02 0.02) = 0.016% Distance limit 5.43 A violated in 3 structures by 0.44 A, kept. Peak 1896 (1.98, 8.25, 120.77 ppm): 10 chemical-shift based assignments, quality = 0.502, support = 0.02, residual support = 0.02: HG2 PRO 17 - HN ASP- 90 18.05 +/- 3.23 8.496% * 19.0469% (0.88 0.02 0.02) = 18.772% kept HB2 MET 46 - HN ASP- 90 11.53 +/- 1.99 27.653% * 5.3430% (0.25 0.02 0.02) = 17.141% kept QG MET 102 - HN ASP- 90 18.18 +/- 6.65 18.116% * 7.2123% (0.33 0.02 0.02) = 15.157% kept HB3 GLU- 36 - HN ASP- 90 16.36 +/- 3.45 11.415% * 10.8798% (0.50 0.02 0.02) = 14.407% kept HB2 LYS+ 33 - HN ASP- 90 20.27 +/- 2.92 5.799% * 15.3877% (0.71 0.02 0.02) = 10.352% kept HB ILE 9 - HN ASP- 90 15.41 +/- 2.40 12.316% * 5.3430% (0.25 0.02 0.02) = 7.634% kept HB3 MET 26 - HN ASP- 90 23.01 +/- 2.70 4.363% * 12.4315% (0.57 0.02 0.02) = 6.293% kept HB2 GLU- 19 - HN ASP- 90 22.85 +/- 2.56 3.869% * 10.1105% (0.47 0.02 0.02) = 4.538% kept HG3 PRO 23 - HN ASP- 90 25.05 +/- 2.49 2.975% * 10.8798% (0.50 0.02 0.02) = 3.754% kept HB3 LYS+ 34 - HN ASP- 90 20.64 +/- 2.34 4.998% * 3.3655% (0.16 0.02 0.02) = 1.951% kept Distance limit 4.49 A violated in 20 structures by 5.45 A, eliminated. Peak unassigned. Peak 1897 (1.85, 8.25, 120.77 ppm): 12 chemical-shift based assignments, quality = 0.744, support = 0.02, residual support = 0.02: HB VAL 82 - HN ASP- 90 8.16 +/- 1.66 32.014% * 15.2178% (0.89 0.02 0.02) = 50.993% kept QB LYS+ 32 - HN ASP- 90 14.35 +/- 3.15 8.447% * 15.2178% (0.89 0.02 0.02) = 13.455% kept QB GLU- 60 - HN ASP- 90 12.30 +/- 1.92 12.108% * 8.0064% (0.47 0.02 0.02) = 10.147% kept HG3 PRO 17 - HN ASP- 90 17.47 +/- 3.48 3.916% * 15.1841% (0.89 0.02 0.02) = 6.224% kept QB GLU- 98 - HN ASP- 90 13.65 +/- 4.15 11.983% * 3.3880% (0.20 0.02 0.02) = 4.249% kept HG2 LYS+ 32 - HN ASP- 90 17.44 +/- 3.11 5.040% * 7.4073% (0.43 0.02 0.02) = 3.908% kept HB2 LYS+ 58 - HN ASP- 90 20.08 +/- 2.29 2.248% * 12.1855% (0.71 0.02 0.02) = 2.867% kept HB VAL 39 - HN ASP- 90 15.61 +/- 4.50 13.040% * 2.0595% (0.12 0.02 0.02) = 2.811% kept HB2 LEU 50 - HN ASP- 90 17.98 +/- 1.54 2.904% * 9.2301% (0.54 0.02 0.02) = 2.806% kept HB2 LEU 35 - HN ASP- 90 17.02 +/- 3.02 3.794% * 2.3480% (0.14 0.02 0.02) = 0.933% kept HG LEU 35 - HN ASP- 90 17.34 +/- 3.26 3.558% * 2.3480% (0.14 0.02 0.02) = 0.874% kept HB2 LYS+ 69 - HN ASP- 90 27.02 +/- 2.01 0.947% * 7.4073% (0.43 0.02 0.02) = 0.734% kept Distance limit 4.45 A violated in 18 structures by 2.59 A, eliminated. Peak unassigned. Peak 1898 (2.77, 8.25, 120.77 ppm): 3 chemical-shift based assignments, quality = 0.87, support = 1.84, residual support = 1.84: QB ASN 88 - HN ASP- 90 4.22 +/- 0.67 97.619% * 98.2423% (0.87 1.84 1.84) = 99.981% kept HG2 GLU- 36 - HN ASP- 90 17.94 +/- 3.33 1.854% * 0.7054% (0.57 0.02 0.02) = 0.014% HB2 ASP- 6 - HN ASP- 90 25.38 +/- 2.26 0.527% * 1.0523% (0.86 0.02 0.02) = 0.006% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 1899 (3.92, 8.25, 120.77 ppm): 6 chemical-shift based assignments, quality = 0.573, support = 1.13, residual support = 0.608: QA GLY 87 - HN ASP- 90 5.16 +/- 0.76 62.506% * 32.3829% (0.33 1.27 0.87) = 53.880% kept QA GLY 86 - HN ASP- 90 7.25 +/- 0.96 27.090% * 63.6873% (0.86 0.97 0.30) = 45.926% kept HA GLU- 36 - HN ASP- 90 15.95 +/- 3.46 7.449% * 0.5594% (0.36 0.02 0.02) = 0.111% kept HD3 PRO 23 - HN ASP- 90 23.35 +/- 2.25 0.940% * 1.3131% (0.86 0.02 0.02) = 0.033% HB3 SER 27 - HN ASP- 90 22.24 +/- 2.71 1.345% * 0.7703% (0.50 0.02 0.02) = 0.028% HA2 GLY 76 - HN ASP- 90 24.79 +/- 1.82 0.670% * 1.2871% (0.84 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 0 structures by 0.04 A, kept. Peak 1900 (2.71, 8.24, 122.29 ppm): 3 chemical-shift based assignments, quality = 0.505, support = 3.02, residual support = 26.9: O HB2 ASP- 93 - HN ASP- 93 2.98 +/- 0.54 95.859% * 99.8459% (0.51 10.0 3.02 26.93) = 99.997% kept HB2 ASP- 44 - HN ASP- 93 15.93 +/- 4.94 3.146% * 0.0586% (0.30 1.0 0.02 0.02) = 0.002% HB3 PHE 51 - HN ASP- 93 20.69 +/- 5.14 0.995% * 0.0955% (0.48 1.0 0.02 0.02) = 0.001% Distance limit 3.94 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 = 26.9: O HB3 ASP- 93 - HN ASP- 93 3.10 +/- 0.41 91.416% * 99.4928% (0.32 10.0 3.02 26.93) = 99.992% kept QG MET 18 - HN ASP- 93 17.05 +/- 3.92 1.901% * 0.1637% (0.52 1.0 0.02 0.02) = 0.003% HB3 HIS 80 - HN ASP- 93 15.96 +/- 3.81 2.552% * 0.0863% (0.28 1.0 0.02 0.02) = 0.002% HB3 ASP- 44 - HN ASP- 93 15.63 +/- 5.20 3.247% * 0.0506% (0.16 1.0 0.02 0.02) = 0.002% HB3 TYR 5 - HN ASP- 93 23.48 +/- 4.23 0.388% * 0.1254% (0.40 1.0 0.02 0.02) = 0.001% HB3 ASP- 75 - HN ASP- 93 27.62 +/- 4.79 0.224% * 0.0560% (0.18 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - HN ASP- 93 25.48 +/- 4.31 0.272% * 0.0253% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.88 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 = 2.48, residual support = 4.96: QG LYS+ 92 - HN ASP- 93 3.07 +/- 0.85 87.037% * 94.0035% (0.42 2.48 4.96) = 99.913% kept QG LYS+ 99 - HN ASP- 93 12.48 +/- 2.36 2.990% * 0.7242% (0.40 0.02 0.02) = 0.026% HG12 ILE 48 - HN ASP- 93 15.62 +/- 4.35 2.094% * 0.7242% (0.40 0.02 0.02) = 0.019% QG2 THR 10 - HN ASP- 93 12.21 +/- 1.96 2.171% * 0.4080% (0.23 0.02 0.02) = 0.011% HB3 LYS+ 58 - HN ASP- 93 20.35 +/- 5.52 2.622% * 0.2945% (0.16 0.02 0.02) = 0.009% HG13 ILE 79 - HN ASP- 93 19.30 +/- 3.96 0.777% * 0.7242% (0.40 0.02 0.02) = 0.007% HB3 LEU 31 - HN ASP- 93 19.82 +/- 3.78 0.516% * 0.9393% (0.52 0.02 0.02) = 0.006% QG LYS+ 21 - HN ASP- 93 22.72 +/- 3.75 0.334% * 0.9393% (0.52 0.02 0.02) = 0.004% HG LEU 50 - HN ASP- 93 20.47 +/- 4.61 1.094% * 0.2363% (0.13 0.02 0.02) = 0.003% HB3 LYS+ 21 - HN ASP- 93 24.59 +/- 4.67 0.294% * 0.3557% (0.20 0.02 0.02) = 0.001% QB ALA 116 - HN ASP- 93 42.75 +/- 8.26 0.071% * 0.6509% (0.36 0.02 0.02) = 0.001% Distance limit 4.82 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 = 0.29, support = 0.02, residual support = 0.02: QD LYS+ 99 - HN ASP- 93 11.92 +/- 1.99 68.064% * 34.5848% (0.32 0.02 0.02) = 79.796% kept HG LEU 7 - HN ASP- 93 22.17 +/- 3.94 13.176% * 23.4419% (0.22 0.02 0.02) = 10.470% kept HB2 LEU 7 - HN ASP- 93 20.37 +/- 3.63 17.252% * 14.2183% (0.13 0.02 0.02) = 8.315% kept QB LYS+ 118 - HN ASP- 93 50.55 +/- 9.75 1.509% * 27.7550% (0.25 0.02 0.02) = 1.420% kept Distance limit 4.25 A violated in 20 structures by 7.46 A, eliminated. Peak unassigned. Peak 1904 (1.96, 8.24, 122.29 ppm): 7 chemical-shift based assignments, quality = 0.425, support = 0.02, residual support = 0.02: HB2 MET 46 - HN ASP- 93 13.94 +/- 2.98 28.324% * 23.1815% (0.52 0.02 0.02) = 42.102% kept HB3 GLU- 36 - HN ASP- 93 17.21 +/- 4.89 16.838% * 20.1083% (0.45 0.02 0.02) = 21.711% kept HB2 LYS+ 33 - HN ASP- 93 19.53 +/- 5.35 13.092% * 14.9962% (0.34 0.02 0.02) = 12.589% kept HB2 LEU 71 - HN ASP- 93 20.55 +/- 5.15 11.724% * 11.2836% (0.25 0.02 0.02) = 8.483% kept HG3 PRO 23 - HN ASP- 93 24.03 +/- 4.58 5.404% * 20.1083% (0.45 0.02 0.02) = 6.968% kept HG2 PRO 17 - HN ASP- 93 20.54 +/- 4.57 13.815% * 5.1610% (0.12 0.02 0.02) = 4.572% kept HB3 GLU- 19 - HN ASP- 93 23.07 +/- 4.72 10.803% * 5.1610% (0.12 0.02 0.02) = 3.575% kept Distance limit 5.47 A violated in 20 structures by 6.33 A, eliminated. Peak unassigned. Peak 1905 (2.24, 8.56, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.767, support = 2.74, residual support = 10.7: QG GLU- 94 - HN GLU- 94 3.55 +/- 0.61 83.433% * 97.8440% (0.77 2.74 10.75) = 99.929% kept HG2 MET 46 - HN GLU- 94 14.68 +/- 3.60 2.688% * 0.8063% (0.87 0.02 0.02) = 0.027% HB VAL 84 - HN GLU- 94 13.10 +/- 5.20 8.762% * 0.2287% (0.25 0.02 0.02) = 0.025% HG2 GLN 49 - HN GLU- 94 15.83 +/- 4.57 2.142% * 0.4004% (0.43 0.02 0.02) = 0.010% HB2 GLN 49 - HN GLU- 94 15.79 +/- 3.87 1.770% * 0.3087% (0.33 0.02 0.02) = 0.007% HB3 TYR 22 - HN GLU- 94 20.92 +/- 4.48 0.694% * 0.1831% (0.20 0.02 0.02) = 0.002% HG2 PRO 23 - HN GLU- 94 23.62 +/- 5.01 0.511% * 0.2287% (0.25 0.02 0.02) = 0.001% Distance limit 4.37 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 = 0.65, support = 0.02, residual support = 0.02: HB VAL 43 - HN GLU- 94 15.44 +/- 5.20 23.787% * 24.4288% (0.87 0.02 0.02) = 33.511% kept HB2 LEU 28 - HN GLU- 94 17.20 +/- 6.04 20.760% * 14.1098% (0.50 0.02 0.02) = 16.893% kept HG3 GLN 56 - HN GLU- 94 22.05 +/- 7.71 16.201% * 17.1193% (0.61 0.02 0.02) = 15.994% kept HB VAL 38 - HN GLU- 94 18.77 +/- 5.01 18.310% * 15.1161% (0.54 0.02 0.02) = 15.961% kept HB2 LEU 31 - HN GLU- 94 18.27 +/- 4.55 10.352% * 15.1161% (0.54 0.02 0.02) = 9.024% kept HB2 GLN 56 - HN GLU- 94 21.62 +/- 6.84 10.591% * 14.1098% (0.50 0.02 0.02) = 8.618% kept Distance limit 4.36 A violated in 18 structures by 5.83 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 = 25.8: HB2 ASP- 93 - HN GLU- 94 3.66 +/- 0.59 91.332% * 99.3018% (0.85 4.39 25.76) = 99.972% kept HB2 ASP- 44 - HN GLU- 94 16.38 +/- 5.80 7.376% * 0.2654% (0.50 0.02 0.02) = 0.022% HB3 PHE 51 - HN GLU- 94 20.73 +/- 5.30 1.291% * 0.4327% (0.82 0.02 0.02) = 0.006% Distance limit 5.03 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 = 9.09: HB3 ASP- 93 - HN SER 95 4.11 +/- 0.65 68.171% * 97.2004% (0.79 3.35 9.10) = 99.876% kept QB ASN 29 - HN SER 95 15.80 +/- 7.58 22.038% * 0.1999% (0.27 0.02 0.02) = 0.066% QG MET 18 - HN SER 95 18.15 +/- 4.75 2.930% * 0.5410% (0.74 0.02 0.02) = 0.024% QE LYS+ 99 - HN SER 95 11.65 +/- 1.68 4.132% * 0.2209% (0.30 0.02 0.02) = 0.014% HB3 HIS 80 - HN SER 95 17.85 +/- 3.05 1.231% * 0.5410% (0.74 0.02 0.02) = 0.010% HB3 TYR 5 - HN SER 95 22.78 +/- 5.17 0.591% * 0.6348% (0.86 0.02 0.02) = 0.006% HB3 ASP- 75 - HN SER 95 26.90 +/- 5.74 0.333% * 0.4190% (0.57 0.02 0.02) = 0.002% HB3 ASP- 6 - HN SER 95 25.12 +/- 5.24 0.573% * 0.2431% (0.33 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1909 (2.58, 8.56, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 4.39, residual support = 25.7: HB3 ASP- 93 - HN GLU- 94 3.57 +/- 0.43 83.583% * 97.7306% (0.54 4.39 25.76) = 99.914% kept QG MET 18 - HN GLU- 94 17.58 +/- 4.90 5.927% * 0.7323% (0.88 0.02 0.02) = 0.053% HB3 ASP- 44 - HN GLU- 94 16.08 +/- 5.96 7.584% * 0.2265% (0.27 0.02 0.02) = 0.021% HB3 HIS 80 - HN GLU- 94 16.67 +/- 3.62 1.543% * 0.3861% (0.47 0.02 0.02) = 0.007% HB3 TYR 5 - HN GLU- 94 22.47 +/- 4.90 0.485% * 0.5609% (0.68 0.02 0.02) = 0.003% HB3 ASP- 75 - HN GLU- 94 26.57 +/- 5.62 0.288% * 0.2503% (0.30 0.02 0.02) = 0.001% HB3 ASP- 6 - HN GLU- 94 24.82 +/- 5.33 0.591% * 0.1132% (0.14 0.02 0.02) = 0.001% Distance limit 4.55 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 = 0.876, support = 2.88, residual support = 9.08: HA ASP- 93 - HN SER 95 4.24 +/- 0.62 41.751% * 66.1811% (0.88 3.35 9.10) = 72.757% kept HA MET 96 - HN SER 95 4.70 +/- 0.57 32.351% * 31.8297% (0.87 1.62 9.08) = 27.114% kept HA THR 62 - HN SER 95 15.95 +/- 6.97 13.164% * 0.2242% (0.50 0.02 0.02) = 0.078% HA ASP- 90 - HN SER 95 13.09 +/- 1.45 1.442% * 0.2876% (0.64 0.02 0.02) = 0.011% HA THR 14 - HN SER 95 19.56 +/- 4.03 0.761% * 0.3551% (0.79 0.02 0.02) = 0.007% HB THR 11 - HN SER 95 16.92 +/- 2.00 0.711% * 0.3746% (0.83 0.02 0.02) = 0.007% HA THR 41 - HN SER 95 18.83 +/- 6.00 1.093% * 0.2242% (0.50 0.02 0.02) = 0.006% HA PHE 91 - HN SER 95 10.11 +/- 1.44 3.312% * 0.0694% (0.15 0.02 0.02) = 0.006% HA SER 45 - HN SER 95 15.27 +/- 5.34 2.491% * 0.0784% (0.17 0.02 0.02) = 0.005% HA LYS+ 20 - HN SER 95 21.60 +/- 5.73 1.755% * 0.0882% (0.20 0.02 0.02) = 0.004% HA ALA 13 - HN SER 95 18.05 +/- 2.97 0.757% * 0.1101% (0.24 0.02 0.02) = 0.002% HA PRO 23 - HN SER 95 24.22 +/- 5.56 0.412% * 0.1775% (0.39 0.02 0.02) = 0.002% Distance limit 5.07 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 = 0.162, support = 0.02, residual support = 0.02: QB LYS+ 92 - HN GLU- 98 10.47 +/- 2.72 43.858% * 17.6272% (0.18 0.02 0.02) = 58.992% kept HD2 LYS+ 33 - HN GLU- 98 18.17 +/- 8.34 28.317% * 6.6157% (0.07 0.02 0.02) = 14.295% kept HG LEU 37 - HN GLU- 98 19.24 +/- 7.20 18.556% * 8.4853% (0.09 0.02 0.02) = 12.015% kept QD LYS+ 109 - HN GLU- 98 26.24 +/- 4.27 4.515% * 22.5585% (0.24 0.02 0.02) = 7.772% kept HB VAL 4 - HN GLU- 98 26.10 +/- 6.23 3.810% * 20.8705% (0.22 0.02 0.02) = 6.068% kept QB LYS+ 119 - HN GLU- 98 51.67 +/- 7.34 0.504% * 11.9214% (0.12 0.02 0.02) = 0.459% kept QB LYS+ 120 - HN GLU- 98 55.09 +/- 8.45 0.440% * 11.9214% (0.12 0.02 0.02) = 0.400% kept Distance limit 5.19 A violated in 15 structures by 3.43 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 = 52.3: O HB2 TYR 100 - HN TYR 100 3.45 +/- 0.45 83.790% * 99.2056% (0.38 10.0 3.89 52.27) = 99.989% kept HB3 PHE 91 - HN TYR 100 15.05 +/- 5.57 6.528% * 0.0308% (0.12 1.0 0.02 0.02) = 0.002% HE2 LYS+ 32 - HN TYR 107 30.48 +/- 9.38 2.446% * 0.0692% (0.27 1.0 0.02 0.02) = 0.002% HD3 ARG+ 47 - HN TYR 100 19.84 +/- 5.09 1.359% * 0.1096% (0.42 1.0 0.02 0.02) = 0.002% HB2 TYR 100 - HN TYR 107 19.18 +/- 2.32 0.808% * 0.1023% (0.39 1.0 0.02 0.02) = 0.001% HE2 LYS+ 32 - HN TYR 100 19.35 +/- 5.63 1.199% * 0.0671% (0.26 1.0 0.02 0.02) = 0.001% HD3 ARG+ 47 - HN TYR 107 31.56 +/- 9.10 0.638% * 0.1130% (0.44 1.0 0.02 0.02) = 0.001% HB3 PHE 91 - HN TYR 107 28.13 +/- 8.07 1.768% * 0.0317% (0.12 1.0 0.02 0.02) = 0.001% HB2 ASP- 52 - HN TYR 107 37.41 +/-12.43 0.455% * 0.1023% (0.39 1.0 0.02 0.02) = 0.001% HB2 ASP- 52 - HN TYR 100 27.42 +/- 6.04 0.387% * 0.0992% (0.38 1.0 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN TYR 107 36.95 +/-11.77 0.326% * 0.0352% (0.14 1.0 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN TYR 100 26.76 +/- 5.23 0.294% * 0.0341% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.84 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 = 1.77, residual support = 6.65: QD LYS+ 99 - HN TYR 100 3.97 +/- 0.36 81.901% * 89.4224% (0.43 1.77 6.66) = 99.866% kept QD LYS+ 92 - HN TYR 107 24.05 +/- 7.37 4.391% * 0.4281% (0.18 0.02 0.02) = 0.026% QD LYS+ 92 - HN TYR 100 14.44 +/- 3.43 3.476% * 0.4153% (0.18 0.02 0.02) = 0.020% HG LEU 7 - HN TYR 100 24.80 +/- 6.67 1.310% * 0.9750% (0.41 0.02 0.02) = 0.017% QD LYS+ 99 - HN TYR 107 18.72 +/- 3.02 1.217% * 1.0390% (0.44 0.02 0.02) = 0.017% HB2 LEU 7 - HN TYR 100 23.15 +/- 6.44 1.331% * 0.8438% (0.36 0.02 0.02) = 0.015% HG LEU 7 - HN TYR 107 35.39 +/-11.46 0.622% * 1.0049% (0.43 0.02 0.02) = 0.009% HB2 LEU 7 - HN TYR 107 34.14 +/-10.77 0.587% * 0.8698% (0.37 0.02 0.02) = 0.007% HB2 ARG+ 47 - HN TYR 100 19.13 +/- 4.79 1.508% * 0.2809% (0.12 0.02 0.02) = 0.006% QB LYS+ 118 - HN TYR 107 31.98 +/- 4.19 0.329% * 1.0321% (0.44 0.02 0.02) = 0.005% HB2 ARG+ 47 - HN TYR 107 31.06 +/- 9.01 0.986% * 0.2895% (0.12 0.02 0.02) = 0.004% HG2 LYS+ 34 - HN TYR 100 21.79 +/- 7.21 1.216% * 0.1559% (0.07 0.02 0.02) = 0.003% QB LYS+ 118 - HN TYR 100 47.44 +/- 7.78 0.129% * 1.0013% (0.42 0.02 0.02) = 0.002% HG2 LYS+ 34 - HN TYR 107 32.61 +/- 9.37 0.596% * 0.1607% (0.07 0.02 0.02) = 0.001% QD LYS+ 119 - HN TYR 107 36.68 +/- 3.76 0.151% * 0.5895% (0.25 0.02 0.02) = 0.001% QD LYS+ 120 - HN TYR 107 40.58 +/- 4.13 0.114% * 0.4669% (0.20 0.02 0.02) = 0.001% QD LYS+ 119 - HN TYR 100 51.88 +/- 6.84 0.068% * 0.5720% (0.24 0.02 0.02) = 0.001% QD LYS+ 120 - HN TYR 100 55.36 +/- 8.23 0.067% * 0.4529% (0.19 0.02 0.02) = 0.000% Distance limit 4.94 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 = 4.04, residual support = 16.7: HB2 TYR 100 - HN GLU- 101 2.60 +/- 0.59 83.202% * 98.4668% (0.84 4.04 16.70) = 99.990% kept HD3 ARG+ 47 - HN GLU- 101 21.02 +/- 6.41 0.721% * 0.3910% (0.67 0.02 0.02) = 0.003% HE2 LYS+ 58 - HN LEU 28 12.85 +/- 3.90 9.656% * 0.0239% (0.04 0.02 0.02) = 0.003% HE2 LYS+ 32 - HN GLU- 101 20.57 +/- 6.04 0.428% * 0.1507% (0.26 0.02 0.02) = 0.001% HB2 ASP- 52 - HN GLU- 101 28.56 +/- 6.87 0.195% * 0.2962% (0.51 0.02 0.02) = 0.001% HE2 LYS+ 58 - HN GLU- 101 28.05 +/- 6.17 0.147% * 0.2962% (0.51 0.02 0.02) = 0.001% HE2 LYS+ 32 - HN LEU 28 8.82 +/- 1.00 3.267% * 0.0122% (0.02 0.02 7.52) = 0.000% HD3 ARG+ 47 - HN LEU 28 12.77 +/- 1.34 1.073% * 0.0316% (0.05 0.02 0.14) = 0.000% HB2 ASP- 52 - HN LEU 28 14.98 +/- 1.69 0.651% * 0.0239% (0.04 0.02 0.02) = 0.000% HB2 TYR 100 - HN LEU 28 24.10 +/- 5.22 0.318% * 0.0393% (0.07 0.02 0.02) = 0.000% HB2 TYR 100 - HN ASP- 112 33.72 +/- 3.97 0.057% * 0.0806% (0.14 0.02 0.02) = 0.000% HB2 ASP- 52 - HN ASP- 112 49.24 +/-15.59 0.089% * 0.0490% (0.08 0.02 0.02) = 0.000% HE2 LYS+ 58 - HN ASP- 112 48.87 +/-15.12 0.067% * 0.0490% (0.08 0.02 0.02) = 0.000% HE2 LYS+ 32 - HN ASP- 112 43.33 +/-11.95 0.094% * 0.0249% (0.04 0.02 0.02) = 0.000% HD3 ARG+ 47 - HN ASP- 112 44.57 +/-11.05 0.034% * 0.0647% (0.11 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.61, support = 4.04, residual support = 16.7: HB3 TYR 100 - HN GLU- 101 3.64 +/- 0.48 96.019% * 99.0383% (0.61 4.04 16.70) = 99.985% kept HB2 ASP- 83 - HN GLU- 101 18.70 +/- 6.23 2.013% * 0.6749% (0.84 0.02 0.02) = 0.014% HB2 ASP- 83 - HN LEU 28 17.86 +/- 1.34 0.955% * 0.0545% (0.07 0.02 0.02) = 0.001% HB3 TYR 100 - HN LEU 28 23.52 +/- 5.15 0.767% * 0.0396% (0.05 0.02 0.02) = 0.000% HB3 TYR 100 - HN ASP- 112 34.47 +/- 4.04 0.145% * 0.0811% (0.10 0.02 0.02) = 0.000% HB2 ASP- 83 - HN ASP- 112 42.45 +/- 9.28 0.100% * 0.1117% (0.14 0.02 0.02) = 0.000% Distance limit 4.40 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 = 3.54, residual support = 15.5: O QB GLU- 101 - HN GLU- 101 2.41 +/- 0.24 78.168% * 99.1997% (0.82 10.0 3.54 15.53) = 99.993% kept QB GLU- 98 - HN GLU- 101 7.45 +/- 0.80 3.100% * 0.0908% (0.75 1.0 0.02 0.02) = 0.004% QB GLU- 89 - HN GLU- 101 17.53 +/- 4.92 0.492% * 0.1010% (0.84 1.0 0.02 0.02) = 0.001% HB VAL 39 - HN GLU- 101 20.30 +/- 6.91 0.410% * 0.0992% (0.82 1.0 0.02 0.02) = 0.001% QB GLU- 60 - HN GLU- 101 20.30 +/- 5.05 0.502% * 0.0573% (0.48 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN GLU- 101 21.41 +/- 6.94 0.567% * 0.0454% (0.38 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LEU 28 6.43 +/- 0.91 5.474% * 0.0020% (0.02 1.0 0.02 6.83) = 0.000% QB GLU- 60 - HN LEU 28 9.65 +/- 1.23 1.960% * 0.0046% (0.04 1.0 0.02 0.14) = 0.000% QB GLU- 94 - HN GLU- 101 14.77 +/- 2.44 0.510% * 0.0177% (0.15 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN GLU- 101 31.08 +/- 7.28 0.093% * 0.0934% (0.78 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN LEU 28 9.40 +/- 1.23 1.719% * 0.0050% (0.04 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN LEU 28 8.51 +/- 0.87 2.051% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN LEU 28 17.53 +/- 4.50 0.649% * 0.0073% (0.06 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN GLU- 101 29.35 +/- 6.26 0.075% * 0.0614% (0.51 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN GLU- 101 27.10 +/- 5.86 0.128% * 0.0312% (0.26 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN LEU 28 14.12 +/- 1.24 0.427% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN ASP- 112 43.58 +/-12.24 0.188% * 0.0164% (0.14 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN LEU 28 12.30 +/- 2.70 1.097% * 0.0025% (0.02 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 101 26.53 +/- 5.19 0.096% * 0.0252% (0.21 1.0 0.02 0.02) = 0.000% HB VAL 39 - HN LEU 28 16.18 +/- 1.34 0.293% * 0.0080% (0.07 1.0 0.02 0.02) = 0.000% HB3 LYS+ 33 - HN ASP- 112 43.46 +/-12.51 0.272% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN LEU 28 17.66 +/- 2.06 0.248% * 0.0082% (0.07 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN LEU 28 21.52 +/- 5.13 0.251% * 0.0080% (0.07 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HN ASP- 112 27.57 +/- 3.71 0.096% * 0.0164% (0.14 1.0 0.02 0.02) = 0.000% QB GLU- 60 - HN ASP- 112 40.56 +/-10.87 0.106% * 0.0095% (0.08 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN LEU 28 16.62 +/- 4.79 0.614% * 0.0014% (0.01 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HN ASP- 112 32.68 +/- 4.35 0.047% * 0.0150% (0.12 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HN ASP- 112 38.60 +/- 7.31 0.035% * 0.0167% (0.14 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HN ASP- 112 50.63 +/-15.84 0.035% * 0.0155% (0.13 1.0 0.02 0.02) = 0.000% HB2 LYS+ 58 - HN ASP- 112 48.08 +/-14.48 0.104% * 0.0052% (0.04 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HN ASP- 112 48.62 +/-15.49 0.045% * 0.0102% (0.08 1.0 0.02 0.02) = 0.000% QB GLU- 94 - HN ASP- 112 35.09 +/- 7.74 0.090% * 0.0029% (0.02 1.0 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ASP- 112 46.31 +/-13.54 0.055% * 0.0042% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.749, support = 3.54, residual support = 15.4: QG GLU- 101 - HN GLU- 101 2.71 +/- 0.62 58.731% * 89.9831% (0.75 3.54 15.53) = 99.311% kept HB2 MET 26 - HN LEU 28 6.41 +/- 0.71 6.612% * 4.9264% (0.05 3.14 1.05) = 0.612% kept QG GLU- 98 - HN GLU- 101 7.82 +/- 1.18 3.492% * 0.5358% (0.80 0.02 0.02) = 0.035% HG3 GLU- 19 - HN GLU- 101 25.71 +/- 9.05 1.064% * 0.4535% (0.67 0.02 0.02) = 0.009% HG LEU 68 - HN LEU 28 6.48 +/- 2.11 10.691% * 0.0314% (0.05 0.02 0.02) = 0.006% QG GLU- 89 - HN GLU- 101 17.50 +/- 5.03 0.731% * 0.3891% (0.58 0.02 0.02) = 0.005% HB2 LEU 68 - HN LEU 28 7.10 +/- 1.70 7.267% * 0.0366% (0.05 0.02 0.02) = 0.005% HB ILE 48 - HN LEU 28 7.11 +/- 1.17 4.944% * 0.0349% (0.05 0.02 0.02) = 0.003% HB2 GLU- 36 - HN GLU- 101 20.37 +/- 6.39 0.301% * 0.5358% (0.80 0.02 0.02) = 0.003% HB ILE 48 - HN GLU- 101 21.48 +/- 5.02 0.202% * 0.4329% (0.64 0.02 0.02) = 0.002% HG LEU 68 - HN GLU- 101 24.83 +/- 6.33 0.176% * 0.3891% (0.58 0.02 0.02) = 0.001% HB2 LEU 68 - HN GLU- 101 26.28 +/- 6.17 0.139% * 0.4535% (0.67 0.02 0.02) = 0.001% HB2 MET 26 - HN GLU- 101 25.07 +/- 6.42 0.158% * 0.3891% (0.58 0.02 0.02) = 0.001% HB2 GLU- 36 - HN LEU 28 12.63 +/- 1.15 0.964% * 0.0432% (0.06 0.02 0.02) = 0.001% HG2 GLU- 3 - HN GLU- 101 30.20 +/- 7.02 0.093% * 0.3435% (0.51 0.02 0.02) = 0.001% QG GLU- 98 - HN LEU 28 17.80 +/- 4.81 0.720% * 0.0432% (0.06 0.02 0.02) = 0.001% HG3 GLU- 36 - HN GLU- 101 20.17 +/- 6.67 0.348% * 0.0874% (0.13 0.02 0.02) = 0.001% HG2 GLU- 3 - HN LEU 28 12.67 +/- 1.39 1.052% * 0.0277% (0.04 0.02 0.02) = 0.001% HB2 GLU- 36 - HN ASP- 112 43.03 +/-12.02 0.179% * 0.0887% (0.13 0.02 0.02) = 0.000% QG GLU- 89 - HN LEU 28 17.18 +/- 1.79 0.369% * 0.0314% (0.05 0.02 0.02) = 0.000% HG3 GLU- 19 - HN LEU 28 19.13 +/- 1.32 0.231% * 0.0366% (0.05 0.02 0.02) = 0.000% QG GLU- 101 - HN LEU 28 21.85 +/- 5.05 0.196% * 0.0410% (0.06 0.02 0.02) = 0.000% QG GLU- 101 - HN ASP- 112 28.02 +/- 3.69 0.089% * 0.0841% (0.12 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 28 13.44 +/- 1.49 0.809% * 0.0071% (0.01 0.02 0.02) = 0.000% QG GLU- 98 - HN ASP- 112 32.89 +/- 4.45 0.050% * 0.0887% (0.13 0.02 0.02) = 0.000% HB2 LEU 68 - HN ASP- 112 47.48 +/-13.84 0.048% * 0.0750% (0.11 0.02 0.02) = 0.000% HG LEU 68 - HN ASP- 112 46.55 +/-13.30 0.052% * 0.0644% (0.10 0.02 0.02) = 0.000% HB ILE 48 - HN ASP- 112 44.36 +/-11.53 0.046% * 0.0716% (0.11 0.02 0.02) = 0.000% HB2 MET 26 - HN ASP- 112 45.89 +/-13.30 0.045% * 0.0644% (0.10 0.02 0.02) = 0.000% QG GLU- 89 - HN ASP- 112 38.91 +/- 7.48 0.044% * 0.0644% (0.10 0.02 0.02) = 0.000% HG3 GLU- 19 - HN ASP- 112 48.41 +/-13.53 0.035% * 0.0750% (0.11 0.02 0.02) = 0.000% HG2 GLU- 3 - HN ASP- 112 50.08 +/-15.51 0.036% * 0.0568% (0.08 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 112 42.97 +/-11.67 0.085% * 0.0145% (0.02 0.02 0.02) = 0.000% Distance limit 4.22 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 = 2.9, residual support = 8.44: QG GLU- 101 - HN MET 102 3.69 +/- 0.47 68.262% * 94.5909% (0.43 2.92 8.47) = 99.621% kept QG GLU- 98 - HN MET 102 8.54 +/- 1.96 14.078% * 0.7350% (0.49 0.02 0.02) = 0.160% kept HB2 GLU- 36 - HN MET 102 21.15 +/- 6.92 7.765% * 1.0488% (0.69 0.02 0.02) = 0.126% kept HB ILE 48 - HN MET 102 21.72 +/- 5.93 2.400% * 1.0488% (0.69 0.02 0.02) = 0.039% HG3 GLU- 19 - HN MET 102 26.28 +/- 9.79 4.192% * 0.5208% (0.34 0.02 0.02) = 0.034% QG GLU- 89 - HN MET 102 18.20 +/- 5.23 1.134% * 0.4016% (0.27 0.02 0.02) = 0.007% HB2 LEU 68 - HN MET 102 26.39 +/- 7.14 0.510% * 0.5208% (0.34 0.02 0.02) = 0.004% HG LEU 68 - HN MET 102 24.95 +/- 7.12 0.619% * 0.4016% (0.27 0.02 0.02) = 0.004% HB2 MET 26 - HN MET 102 25.22 +/- 7.02 0.546% * 0.4016% (0.27 0.02 0.02) = 0.003% HG2 GLU- 3 - HN MET 102 30.19 +/- 8.23 0.495% * 0.3302% (0.22 0.02 0.02) = 0.003% Distance limit 5.42 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 = 3.01, residual support = 8.46: QB GLU- 101 - HN MET 102 3.01 +/- 0.35 85.590% * 96.1457% (0.67 3.01 8.47) = 99.930% kept QB GLU- 98 - HN MET 102 8.23 +/- 1.67 7.321% * 0.4096% (0.43 0.02 0.02) = 0.036% HB3 LYS+ 33 - HN MET 102 22.03 +/- 7.21 1.462% * 0.5160% (0.54 0.02 0.02) = 0.009% QB GLU- 89 - HN MET 102 18.14 +/- 4.98 1.307% * 0.5640% (0.59 0.02 0.02) = 0.009% QB GLU- 94 - HN MET 102 15.06 +/- 3.17 1.204% * 0.2776% (0.29 0.02 0.02) = 0.004% HB VAL 39 - HN MET 102 21.34 +/- 7.47 0.616% * 0.5160% (0.54 0.02 0.02) = 0.004% HG3 GLU- 3 - HN MET 102 31.05 +/- 8.43 0.325% * 0.6693% (0.70 0.02 0.02) = 0.003% QB GLU- 60 - HN MET 102 20.41 +/- 5.84 0.879% * 0.1877% (0.20 0.02 0.02) = 0.002% HB3 GLN 56 - HN MET 102 28.82 +/- 8.84 0.804% * 0.1503% (0.16 0.02 0.02) = 0.001% HB2 LYS+ 66 - HN MET 102 26.33 +/- 5.92 0.261% * 0.3553% (0.37 0.02 0.02) = 0.001% HB2 LYS+ 69 - HN MET 102 29.12 +/- 7.46 0.231% * 0.2084% (0.22 0.02 0.02) = 0.001% Distance limit 4.83 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 = 0.293, support = 1.44, residual support = 3.35: QG MET 102 - HN MET 102 3.71 +/- 0.71 64.808% * 76.6903% (0.29 1.46 3.40) = 98.695% kept QB LYS+ 99 - HN MET 102 7.59 +/- 0.68 9.360% * 2.5060% (0.69 0.02 0.02) = 0.466% kept QG MET 96 - HN MET 102 12.30 +/- 3.22 7.216% * 1.7562% (0.49 0.02 0.02) = 0.252% kept HB VAL 97 - HN MET 102 12.28 +/- 1.86 3.138% * 1.9538% (0.54 0.02 0.02) = 0.122% kept HG3 GLU- 60 - HN MET 102 22.90 +/- 6.46 2.377% * 2.3601% (0.65 0.02 0.02) = 0.111% kept QB MET 18 - HN MET 102 21.08 +/- 7.40 1.873% * 2.2929% (0.63 0.02 0.02) = 0.085% HB2 GLU- 19 - HN MET 102 26.05 +/- 9.77 5.145% * 0.7108% (0.20 0.02 0.02) = 0.073% HG3 MET 46 - HN MET 102 19.68 +/- 5.34 1.309% * 1.9538% (0.54 0.02 0.02) = 0.051% HB3 LYS+ 34 - HN MET 102 22.89 +/- 7.26 1.355% * 1.7562% (0.49 0.02 0.02) = 0.047% HB ILE 79 - HN MET 102 23.65 +/- 7.02 0.720% * 2.5060% (0.69 0.02 0.02) = 0.036% HG3 GLN 49 - HN MET 102 22.83 +/- 7.05 1.251% * 1.2444% (0.34 0.02 0.02) = 0.031% HB ILE 9 - HN MET 102 23.09 +/- 7.31 0.726% * 1.3451% (0.37 0.02 0.02) = 0.019% HB VAL 114 - HN MET 102 36.93 +/- 5.12 0.138% * 2.4185% (0.67 0.02 0.02) = 0.007% HB3 MET 26 - HN MET 102 24.86 +/- 7.01 0.585% * 0.5060% (0.14 0.02 0.02) = 0.006% Distance limit 4.73 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 = 0.572, support = 0.02, residual support = 0.02: QB MET 96 - HN MET 102 12.12 +/- 3.13 45.447% * 40.9973% (0.69 0.02 0.02) = 64.544% kept HB3 ASP- 30 - HN MET 102 24.00 +/- 7.25 17.550% * 25.3684% (0.43 0.02 0.02) = 15.423% kept HB3 ASP- 63 - HN MET 102 24.68 +/- 6.15 14.263% * 22.0053% (0.37 0.02 0.02) = 10.872% kept HB2 ASP- 90 - HN MET 102 19.89 +/- 7.14 22.741% * 11.6290% (0.20 0.02 0.02) = 9.161% kept Distance limit 4.90 A violated in 20 structures by 5.94 A, eliminated. Peak unassigned. Peak 1923 (7.31, 8.17, 122.08 ppm): 12 chemical-shift based assignments, quality = 0.377, support = 0.02, residual support = 0.02: HN THR 14 - HN MET 96 18.79 +/- 3.39 7.701% * 39.5056% (0.73 0.02 0.02) = 34.965% kept HN THR 41 - HN MET 96 18.91 +/- 6.37 9.791% * 16.0618% (0.30 0.02 0.02) = 18.073% kept HE1 HIS 80 - HN MET 96 18.01 +/- 2.76 11.442% * 13.2088% (0.24 0.02 0.02) = 17.369% kept HN VAL 38 - HN MET 96 19.22 +/- 6.30 11.083% * 6.6032% (0.12 0.02 0.02) = 8.411% kept HN THR 14 - HN LYS+ 99 19.08 +/- 4.85 8.217% * 7.8076% (0.14 0.02 0.02) = 7.373% kept HN THR 41 - HN LYS+ 99 18.22 +/- 7.03 14.031% * 3.1743% (0.06 0.02 0.02) = 5.119% kept HE1 HIS 80 - HN LYS+ 99 19.04 +/- 4.31 10.912% * 2.6105% (0.05 0.02 0.02) = 3.274% kept HN THR 14 - HN TYR 107 32.22 +/- 8.37 2.532% * 5.0959% (0.09 0.02 0.02) = 1.483% kept HN VAL 38 - HN LYS+ 99 18.77 +/- 6.67 8.748% * 1.3050% (0.02 0.02 0.02) = 1.312% kept HE1 HIS 80 - HN TYR 107 32.57 +/- 9.35 5.302% * 1.7038% (0.03 0.02 0.02) = 1.038% kept HN THR 41 - HN TYR 107 30.58 +/- 9.00 4.139% * 2.0718% (0.04 0.02 0.02) = 0.986% kept HN VAL 38 - HN TYR 107 31.05 +/- 9.17 6.102% * 0.8518% (0.02 0.02 0.02) = 0.597% kept Distance limit 5.26 A violated in 19 structures by 5.84 A, eliminated. Peak unassigned. Peak 1924 (3.78, 8.18, 110.29 ppm): 2 chemical-shift based assignments, quality = 0.42, support = 2.59, residual support = 9.19: O HA2 GLY 108 - HN GLY 108 2.69 +/- 0.21 99.818% * 99.8920% (0.42 10.0 2.59 9.19) = 100.000% kept HA2 GLY 53 - HN GLY 108 41.09 +/-14.55 0.182% * 0.1080% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 3.78 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 = 2.59, residual support = 9.19: O HA1 GLY 108 - HN GLY 108 2.80 +/- 0.16 95.639% * 99.3197% (0.83 10.0 2.59 9.19) = 99.997% kept QB SER 95 - HN GLY 108 25.15 +/- 7.08 0.486% * 0.1009% (0.85 1.0 0.02 0.02) = 0.001% HA VAL 39 - HN GLY 108 33.74 +/-10.48 0.454% * 0.1027% (0.86 1.0 0.02 0.02) = 0.000% HB3 SER 67 - HN GLY 108 38.03 +/-11.77 0.336% * 0.0950% (0.80 1.0 0.02 0.02) = 0.000% QB SER 103 - HN GLY 108 13.38 +/- 1.64 1.254% * 0.0229% (0.19 1.0 0.02 0.02) = 0.000% HB THR 41 - HN GLY 108 32.71 +/-10.27 0.259% * 0.1009% (0.85 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLY 108 33.03 +/-10.06 0.740% * 0.0318% (0.27 1.0 0.02 0.02) = 0.000% HA LEU 68 - HN GLY 108 36.90 +/-11.30 0.182% * 0.0860% (0.72 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN GLY 108 31.95 +/- 8.83 0.142% * 0.0860% (0.72 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN GLY 108 37.08 +/-11.25 0.242% * 0.0286% (0.24 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN GLY 108 33.93 +/-10.04 0.266% * 0.0257% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.77 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 = 18.7: HB2 TYR 107 - HN GLY 108 3.89 +/- 0.52 98.266% * 97.1000% (0.52 4.18 18.66) = 99.987% kept HB2 PHE 91 - HN GLY 108 30.95 +/- 8.21 0.575% * 0.7599% (0.86 0.02 0.02) = 0.005% HD2 ARG+ 47 - HN GLY 108 34.02 +/- 9.64 0.449% * 0.7650% (0.86 0.02 0.02) = 0.004% HE2 LYS+ 34 - HN GLY 108 34.59 +/- 9.95 0.439% * 0.6876% (0.77 0.02 0.02) = 0.003% HB2 ASN 12 - HN GLY 108 33.19 +/- 8.06 0.271% * 0.6876% (0.77 0.02 0.02) = 0.002% Distance limit 4.93 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 = 4.07, residual support = 18.7: HB3 TYR 107 - HN GLY 108 3.24 +/- 0.79 93.601% * 97.3106% (0.69 4.07 18.66) = 99.974% kept HE2 LYS+ 33 - HN GLY 108 32.64 +/-10.50 2.632% * 0.3143% (0.45 0.02 0.02) = 0.009% HG2 MET 26 - HN GLY 108 35.73 +/-10.78 1.234% * 0.5651% (0.82 0.02 0.02) = 0.008% HB2 ASP- 55 - HN GLY 108 41.47 +/-14.38 0.473% * 0.5921% (0.86 0.02 0.02) = 0.003% HB2 PHE 51 - HN GLY 108 38.14 +/-12.91 0.448% * 0.4565% (0.66 0.02 0.02) = 0.002% HE2 LYS+ 32 - HN GLY 108 33.08 +/- 9.94 1.046% * 0.1330% (0.19 0.02 0.02) = 0.002% HE3 LYS+ 58 - HN GLY 108 39.24 +/-13.29 0.314% * 0.3143% (0.45 0.02 0.02) = 0.001% HB3 PHE 91 - HN GLY 108 30.86 +/- 8.35 0.252% * 0.3143% (0.45 0.02 0.02) = 0.001% Distance limit 5.41 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 = 3.31, residual support = 75.0: O HB2 TYR 107 - HN TYR 107 2.75 +/- 0.44 92.631% * 99.1778% (0.30 10.0 3.31 75.04) = 99.993% kept HB2 PHE 91 - HN MET 96 10.70 +/- 2.37 3.248% * 0.0898% (0.27 1.0 0.02 0.02) = 0.003% HB2 ASN 12 - HN MET 96 16.71 +/- 3.95 1.528% * 0.0680% (0.20 1.0 0.02 0.02) = 0.001% HE2 LYS+ 34 - HN MET 96 20.13 +/- 7.54 0.856% * 0.1119% (0.33 1.0 0.02 0.02) = 0.001% HD2 ARG+ 47 - HN MET 96 16.86 +/- 3.85 0.582% * 0.0937% (0.28 1.0 0.02 0.02) = 0.001% HB2 TYR 107 - HN MET 96 25.73 +/- 6.53 0.351% * 0.1006% (0.30 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HN TYR 107 28.15 +/- 7.96 0.341% * 0.0886% (0.26 1.0 0.02 0.02) = 0.000% HD2 ARG+ 47 - HN TYR 107 31.32 +/- 9.00 0.191% * 0.0924% (0.28 1.0 0.02 0.02) = 0.000% HE2 LYS+ 34 - HN TYR 107 32.24 +/- 9.31 0.139% * 0.1103% (0.33 1.0 0.02 0.02) = 0.000% HB2 ASN 12 - HN TYR 107 30.67 +/- 7.81 0.134% * 0.0671% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.96 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 2.67 +/- 0.54 94.299% * 99.3197% (0.46 10.0 2.24 4.48) = 99.996% kept HA VAL 39 - HN LYS+ 109 35.66 +/-11.27 0.953% * 0.1027% (0.48 1.0 0.02 0.02) = 0.001% HB3 SER 67 - HN LYS+ 109 40.00 +/-12.55 0.709% * 0.0950% (0.44 1.0 0.02 0.02) = 0.001% HB THR 41 - HN LYS+ 109 34.56 +/-11.04 0.592% * 0.1009% (0.47 1.0 0.02 0.02) = 0.001% QB SER 95 - HN LYS+ 109 27.02 +/- 7.26 0.437% * 0.1009% (0.47 1.0 0.02 0.02) = 0.000% HA LEU 68 - HN LYS+ 109 38.89 +/-12.03 0.347% * 0.0860% (0.40 1.0 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 109 35.08 +/-10.69 0.911% * 0.0318% (0.15 1.0 0.02 0.02) = 0.000% QB SER 103 - HN LYS+ 109 15.49 +/- 2.07 0.843% * 0.0229% (0.11 1.0 0.02 0.02) = 0.000% HB3 SER 45 - HN LYS+ 109 33.78 +/- 9.32 0.171% * 0.0860% (0.40 1.0 0.02 0.02) = 0.000% HA VAL 38 - HN LYS+ 109 35.96 +/-10.83 0.417% * 0.0257% (0.12 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HN LYS+ 109 38.87 +/-11.64 0.321% * 0.0286% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.07 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 3.11 +/- 0.45 99.745% * 99.8920% (0.23 10.0 2.24 4.48) = 100.000% kept HA2 GLY 53 - HN LYS+ 109 42.82 +/-15.34 0.255% * 0.1080% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 4.07 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 = 6.86: QD LYS+ 109 - HN LYS+ 109 3.29 +/- 0.35 96.829% * 94.5737% (0.48 1.80 6.87) = 99.971% kept HD2 LYS+ 33 - HN LYS+ 109 35.07 +/-11.36 1.686% * 0.7249% (0.33 0.02 0.02) = 0.013% QB LYS+ 92 - HN LYS+ 109 27.56 +/- 7.50 0.666% * 1.0184% (0.46 0.02 0.02) = 0.007% HG LEU 37 - HN LYS+ 109 35.50 +/-10.26 0.419% * 0.8064% (0.37 0.02 0.02) = 0.004% HB VAL 4 - HN LYS+ 109 40.71 +/-13.21 0.142% * 1.0459% (0.47 0.02 0.02) = 0.002% QB LYS+ 119 - HN LYS+ 109 30.00 +/- 3.22 0.155% * 0.9153% (0.42 0.02 0.02) = 0.002% QB LYS+ 120 - HN LYS+ 109 33.90 +/- 3.32 0.104% * 0.9153% (0.42 0.02 0.02) = 0.001% Distance limit 3.84 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 = 0.417, support = 0.02, residual support = 0.02: QB GLU- 3 - HN LYS+ 109 38.57 +/-12.52 23.319% * 28.9757% (0.48 0.02 0.02) = 27.257% kept HD2 LYS+ 20 - HN LYS+ 109 37.66 +/-11.35 26.074% * 25.1344% (0.42 0.02 0.02) = 26.437% kept HB3 LYS+ 66 - HN LYS+ 109 38.76 +/-12.04 23.124% * 25.9863% (0.43 0.02 0.02) = 24.240% kept HB2 LEU 61 - HN LYS+ 109 36.35 +/-10.72 27.483% * 19.9036% (0.33 0.02 0.02) = 22.066% kept Distance limit 4.37 A violated in 20 structures by 24.22 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 = 2.53: QG2 THR 111 - HN THR 111 2.84 +/- 0.50 99.357% * 66.2936% (0.16 1.27 2.54) = 99.958% kept QG2 THR 2 - HN THR 111 40.64 +/-13.56 0.130% * 5.1777% (0.77 0.02 0.02) = 0.010% QG2 THR 10 - HN THR 111 34.93 +/- 8.74 0.093% * 5.0935% (0.76 0.02 0.02) = 0.007% HG3 ARG+ 78 - HN THR 111 45.37 +/-13.01 0.073% * 5.7605% (0.86 0.02 0.02) = 0.006% HB3 LEU 68 - HN THR 111 44.58 +/-13.40 0.072% * 5.7605% (0.86 0.02 0.02) = 0.006% QG2 THR 14 - HN THR 111 35.84 +/- 8.16 0.067% * 5.3532% (0.80 0.02 0.02) = 0.005% HB3 LYS+ 20 - HN THR 111 43.40 +/-11.70 0.050% * 4.3344% (0.64 0.02 0.02) = 0.003% HG2 ARG+ 74 - HN THR 111 46.79 +/-15.85 0.106% * 1.1813% (0.18 0.02 0.02) = 0.002% HG3 LYS+ 20 - HN THR 111 43.21 +/-11.88 0.053% * 1.0454% (0.16 0.02 0.02) = 0.001% Distance limit 5.44 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 = 4.11, residual support = 46.5: O HB3 ASP- 30 - HN ASP- 30 2.62 +/- 0.41 77.239% * 98.8834% (0.16 10.0 4.11 46.53) = 99.980% kept HB3 ASP- 54 - HN VAL 114 56.04 +/-19.95 13.271% * 0.0817% (0.13 1.0 0.02 0.02) = 0.014% HB3 ASP- 63 - HN ASP- 30 9.39 +/- 0.91 2.367% * 0.1071% (0.18 1.0 0.02 0.02) = 0.003% QB MET 96 - HN ASP- 30 16.93 +/- 7.72 6.341% * 0.0216% (0.04 1.0 0.02 0.02) = 0.002% HB3 ASP- 63 - HN VAL 114 50.86 +/-13.93 0.069% * 0.2841% (0.47 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN ASP- 30 20.45 +/- 1.86 0.226% * 0.0554% (0.09 1.0 0.02 0.02) = 0.000% HB3 ASP- 30 - HN VAL 114 50.16 +/-13.71 0.038% * 0.2622% (0.43 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN ASP- 30 21.55 +/- 2.80 0.232% * 0.0191% (0.03 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HN ASP- 30 23.79 +/- 2.54 0.132% * 0.0308% (0.05 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HN VAL 114 45.90 +/-10.45 0.023% * 0.1468% (0.24 1.0 0.02 0.02) = 0.000% QB MET 96 - HN VAL 114 39.37 +/- 8.10 0.044% * 0.0574% (0.09 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HN VAL 114 48.24 +/- 9.32 0.019% * 0.0505% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.2, support = 5.31, residual support = 37.6: QB ASN 29 - HN ASP- 30 3.30 +/- 0.36 78.039% * 81.3674% (0.20 5.37 37.94) = 98.189% kept HE3 LYS+ 32 - HN ASP- 30 6.96 +/- 0.87 9.795% * 11.5900% (0.06 2.47 20.34) = 1.756% kept HB3 ASP- 70 - HN ASP- 30 11.30 +/- 0.70 2.153% * 0.5592% (0.08 0.10 0.02) = 0.019% QE LYS+ 99 - HN ASP- 30 19.41 +/- 6.31 1.319% * 0.3012% (0.20 0.02 0.02) = 0.006% HB3 ASP- 93 - HN ASP- 30 19.38 +/- 6.56 1.800% * 0.1599% (0.11 0.02 0.02) = 0.004% HB3 TYR 5 - HN ASP- 30 12.25 +/- 1.08 1.832% * 0.1140% (0.08 0.02 0.02) = 0.003% HB3 ASP- 6 - HN ASP- 30 17.37 +/- 1.10 0.607% * 0.2979% (0.20 0.02 0.02) = 0.003% HB3 ASP- 75 - HN VAL 114 55.49 +/-17.46 0.246% * 0.6453% (0.43 0.02 0.02) = 0.002% HB3 HIS 80 - HN ASP- 30 15.86 +/- 1.06 0.847% * 0.1843% (0.12 0.02 0.02) = 0.002% HB3 ASP- 75 - HN ASP- 30 17.80 +/- 1.16 0.570% * 0.2433% (0.16 0.02 0.02) = 0.002% QB ASN 29 - HN VAL 114 43.78 +/-11.60 0.169% * 0.8041% (0.54 0.02 0.02) = 0.002% QB MET 102 - HN ASP- 30 20.99 +/- 6.15 1.201% * 0.1037% (0.07 0.02 0.02) = 0.002% QE LYS+ 99 - HN VAL 114 36.24 +/- 6.26 0.125% * 0.7987% (0.53 0.02 0.02) = 0.002% HB3 ASP- 70 - HN VAL 114 52.74 +/-15.73 0.309% * 0.3024% (0.20 0.02 0.02) = 0.001% HB3 ASP- 6 - HN VAL 114 54.02 +/-15.77 0.114% * 0.7899% (0.53 0.02 0.02) = 0.001% HB3 HIS 80 - HN VAL 114 51.15 +/-13.25 0.165% * 0.4888% (0.33 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN VAL 114 48.27 +/-13.10 0.259% * 0.2487% (0.17 0.02 0.02) = 0.001% HB3 TYR 5 - HN VAL 114 52.95 +/-15.63 0.199% * 0.3024% (0.20 0.02 0.02) = 0.001% QB MET 102 - HN VAL 114 31.26 +/- 4.85 0.187% * 0.2749% (0.18 0.02 0.02) = 0.001% HB3 ASP- 93 - HN VAL 114 45.26 +/- 8.34 0.063% * 0.4240% (0.28 0.02 0.02) = 0.000% Distance limit 4.25 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 = 0.526, support = 1.98, residual support = 4.41: O HB VAL 114 - HN VAL 114 3.53 +/- 0.29 65.165% * 97.8934% (0.53 10.0 1.98 4.41) = 99.802% kept HB3 LYS+ 34 - HN ASP- 30 6.70 +/- 0.72 11.473% * 1.0387% (0.08 1.0 1.45 5.21) = 0.186% kept HB VAL 97 - HN ASP- 30 19.56 +/- 7.51 4.971% * 0.0373% (0.20 1.0 0.02 0.02) = 0.003% QG MET 96 - HN ASP- 30 17.54 +/- 7.40 4.311% * 0.0360% (0.19 1.0 0.02 0.02) = 0.002% HB ILE 79 - HN ASP- 30 12.55 +/- 1.42 2.112% * 0.0360% (0.19 1.0 0.02 0.02) = 0.001% HG3 MET 46 - HN ASP- 30 11.56 +/- 2.32 2.886% * 0.0171% (0.09 1.0 0.02 0.02) = 0.001% QB LYS+ 99 - HN ASP- 30 18.73 +/- 5.69 1.197% * 0.0360% (0.19 1.0 0.02 0.02) = 0.001% HG3 GLU- 60 - HN ASP- 30 12.75 +/- 1.33 1.662% * 0.0246% (0.13 1.0 0.02 0.02) = 0.001% QB MET 18 - HN ASP- 30 15.08 +/- 1.38 0.956% * 0.0380% (0.20 1.0 0.02 0.02) = 0.001% HG3 GLN 49 - HN ASP- 30 14.44 +/- 1.29 1.106% * 0.0305% (0.16 1.0 0.02 0.02) = 0.001% HG3 GLN 49 - HN VAL 114 50.70 +/-13.83 0.281% * 0.0809% (0.43 1.0 0.02 0.02) = 0.000% HB ILE 79 - HN VAL 114 51.28 +/-13.68 0.194% * 0.0955% (0.51 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - HN VAL 114 50.61 +/-13.14 0.261% * 0.0653% (0.35 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN ASP- 30 14.57 +/- 2.30 1.252% * 0.0095% (0.05 1.0 0.02 0.02) = 0.000% QG MET 96 - HN VAL 114 39.41 +/- 7.94 0.113% * 0.0955% (0.51 1.0 0.02 0.02) = 0.000% QB MET 18 - HN VAL 114 45.86 +/-11.35 0.094% * 0.1008% (0.54 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HN VAL 114 37.25 +/- 5.51 0.089% * 0.0955% (0.51 1.0 0.02 0.02) = 0.000% QG MET 102 - HN ASP- 30 21.75 +/- 6.42 1.252% * 0.0067% (0.04 1.0 0.02 0.02) = 0.000% HB VAL 97 - HN VAL 114 43.55 +/- 7.36 0.058% * 0.0990% (0.53 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HN VAL 114 50.10 +/-13.55 0.133% * 0.0379% (0.20 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HN VAL 114 47.75 +/-11.32 0.094% * 0.0453% (0.24 1.0 0.02 0.02) = 0.000% HB VAL 114 - HN ASP- 30 50.92 +/-13.40 0.095% * 0.0373% (0.20 1.0 0.02 0.02) = 0.000% QG MET 102 - HN VAL 114 30.33 +/- 4.67 0.163% * 0.0177% (0.09 1.0 0.02 0.02) = 0.000% HB ILE 9 - HN VAL 114 51.28 +/-12.53 0.082% * 0.0252% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.55 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 = 7.33, residual support = 157.9: QD PHE 51 - HN PHE 51 2.93 +/- 0.47 96.138% * 99.5530% (0.43 7.33 157.91) = 99.982% kept QD TYR 5 - HN PHE 51 9.03 +/- 0.56 3.862% * 0.4470% (0.70 0.02 0.02) = 0.018% Distance limit 4.31 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 = 8.49, residual support = 52.1: T HN ARG+ 78 - HN PHE 51 3.15 +/- 0.67 100.000% *100.0000% (0.73 10.00 8.49 52.15) = 100.000% kept Distance limit 5.22 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 = 0.258, support = 7.38, residual support = 100.8: HN LEU 50 - HN PHE 51 4.44 +/- 0.13 83.368% * 72.4837% (0.24 7.53 103.15) = 97.689% kept HN THR 11 - HN PHE 51 11.27 +/- 1.02 5.657% * 24.5505% (0.83 0.75 0.02) = 2.245% kept HN ASP- 104 - HN PHE 51 29.41 +/- 9.07 1.202% * 0.5781% (0.73 0.02 0.02) = 0.011% HN ASN 88 - HN PHE 51 17.87 +/- 1.42 1.351% * 0.4754% (0.60 0.02 0.02) = 0.010% HN VAL 4 - HN PHE 51 15.75 +/- 0.50 1.900% * 0.3369% (0.43 0.02 0.02) = 0.010% HN ASP- 105 - HN PHE 51 31.39 +/- 9.88 1.296% * 0.4754% (0.60 0.02 0.02) = 0.010% HN GLU- 3 - HN PHE 51 17.42 +/- 0.93 1.444% * 0.3918% (0.50 0.02 0.02) = 0.009% HN ASP- 83 - HN PHE 51 15.12 +/- 0.56 2.149% * 0.2361% (0.30 0.02 0.02) = 0.008% HN GLU- 101 - HN PHE 51 25.62 +/- 6.49 1.025% * 0.2361% (0.30 0.02 0.02) = 0.004% HN ASP- 112 - HN PHE 51 47.66 +/-14.02 0.610% * 0.2361% (0.30 0.02 0.02) = 0.002% 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 = 26.1: HD2 HIS 80 - HN PHE 51 8.39 +/- 0.87 100.000% *100.0000% (0.70 0.02 26.10) = 100.000% kept Distance limit 5.44 A violated in 20 structures by 2.95 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 = 103.1: O HA LEU 50 - HN PHE 51 2.23 +/- 0.06 98.235% * 99.8937% (0.88 10.0 7.21 103.15) = 99.999% kept HA ALA 81 - HN PHE 51 9.77 +/- 0.55 1.206% * 0.0688% (0.60 1.0 0.02 0.16) = 0.001% HA TYR 22 - HN PHE 51 12.88 +/- 1.03 0.559% * 0.0376% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.74 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 = 6.98, residual support = 157.9: O HA PHE 51 - HN PHE 51 2.92 +/- 0.01 92.372% * 99.8129% (0.73 10.0 6.98 157.91) = 99.996% kept HA LEU 7 - HN PHE 51 7.78 +/- 0.95 5.528% * 0.0332% (0.24 1.0 0.02 0.02) = 0.002% HA THR 11 - HN PHE 51 12.54 +/- 1.10 1.270% * 0.0957% (0.70 1.0 0.02 0.02) = 0.001% HA MET 46 - HN PHE 51 14.16 +/- 0.63 0.831% * 0.0582% (0.43 1.0 0.02 0.02) = 0.001% Distance limit 4.82 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 = 0.876, support = 2.88, residual support = 23.5: HA ILE 79 - HN PHE 51 3.77 +/- 0.50 85.690% * 85.0529% (0.88 2.90 23.76) = 98.977% kept HA THR 10 - HN PHE 51 10.07 +/- 0.96 5.155% * 13.7755% (0.70 0.59 0.02) = 0.964% kept HA ASP- 54 - HN PHE 51 9.55 +/- 0.60 6.163% * 0.5673% (0.85 0.02 0.02) = 0.047% HA ASP- 83 - HN PHE 51 16.05 +/- 0.55 1.216% * 0.4038% (0.60 0.02 0.02) = 0.007% HA ASN 12 - HN PHE 51 14.47 +/- 1.40 1.776% * 0.2005% (0.30 0.02 0.02) = 0.005% Distance limit 5.44 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 = 5.73, residual support = 151.2: HA LEU 57 - HN PHE 51 4.43 +/- 0.33 100.000% *100.0000% (0.33 5.73 151.15) = 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 = 0.827, support = 4.0, residual support = 20.7: QB TYR 77 - HN PHE 51 3.62 +/- 0.64 67.218% * 63.0024% (0.86 4.21 19.88) = 84.371% kept HB2 HIS 80 - HN PHE 51 5.80 +/- 0.80 23.440% * 32.5476% (0.64 2.94 26.10) = 15.199% kept HA ARG+ 74 - HN PHE 51 9.06 +/- 0.77 5.389% * 2.7494% (0.39 0.40 0.02) = 0.295% kept HD2 ARG+ 74 - HN PHE 51 10.14 +/- 1.13 3.954% * 1.7006% (0.88 0.11 0.02) = 0.134% kept Distance limit 5.41 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 = 7.08, residual support = 157.5: O HB2 PHE 51 - HN PHE 51 2.68 +/- 0.67 83.163% * 93.9470% (0.88 10.0 7.11 157.91) = 99.508% kept HE3 LYS+ 58 - HN PHE 51 7.70 +/- 0.73 6.768% * 5.6233% (0.83 1.0 1.26 78.66) = 0.485% kept HB2 ASP- 55 - HN PHE 51 9.22 +/- 0.80 3.257% * 0.0754% (0.70 1.0 0.02 11.07) = 0.003% HG2 MET 26 - HN PHE 51 14.55 +/- 2.12 1.491% * 0.0844% (0.79 1.0 0.02 0.02) = 0.002% HB3 TYR 107 - HN PHE 51 36.14 +/-11.62 0.559% * 0.0933% (0.87 1.0 0.02 0.02) = 0.001% HE2 LYS+ 33 - HN PHE 51 18.47 +/- 1.76 0.372% * 0.0891% (0.83 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HN PHE 51 15.04 +/- 1.64 0.971% * 0.0235% (0.22 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HN PHE 51 13.83 +/- 1.20 1.060% * 0.0165% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HN PHE 51 13.81 +/- 1.55 1.056% * 0.0165% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HN PHE 51 16.17 +/- 1.21 0.646% * 0.0165% (0.15 1.0 0.02 0.02) = 0.000% HB3 PHE 91 - HN PHE 51 17.23 +/- 3.18 0.658% * 0.0145% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.57 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 = 6.98, residual support = 157.9: O HB3 PHE 51 - HN PHE 51 3.20 +/- 0.42 93.806% * 99.8737% (0.87 10.0 6.98 157.91) = 99.998% kept HB2 TYR 5 - HN PHE 51 9.12 +/- 0.55 4.725% * 0.0251% (0.22 1.0 0.02 0.02) = 0.001% HB2 ASP- 93 - HN PHE 51 19.81 +/- 5.14 1.027% * 0.0732% (0.64 1.0 0.02 0.02) = 0.001% HB2 ASP- 44 - HN PHE 51 20.04 +/- 0.90 0.441% * 0.0280% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.86 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 = 0.361, support = 4.73, residual support = 52.0: QB ARG+ 78 - HN PHE 51 3.55 +/- 0.67 72.708% * 95.2829% (0.36 4.74 52.15) = 99.795% kept QD1 LEU 71 - HN PHE 51 9.27 +/- 1.82 7.635% * 0.4763% (0.43 0.02 0.02) = 0.052% HB2 LEU 61 - HN PHE 51 11.68 +/- 1.52 3.065% * 0.9764% (0.88 0.02 0.02) = 0.043% HB3 LYS+ 66 - HN PHE 51 14.40 +/- 3.00 2.282% * 0.8776% (0.79 0.02 0.02) = 0.029% HD2 LYS+ 20 - HN PHE 51 13.91 +/- 1.12 1.846% * 0.9034% (0.81 0.02 0.02) = 0.024% HB3 LEU 71 - HN PHE 51 9.48 +/- 2.01 6.950% * 0.2179% (0.20 0.02 0.02) = 0.022% QB LYS+ 109 - HN PHE 51 35.60 +/-12.51 3.038% * 0.4387% (0.39 0.02 0.02) = 0.019% QB GLU- 3 - HN PHE 51 14.79 +/- 0.85 1.349% * 0.6331% (0.57 0.02 0.02) = 0.012% HD2 LYS+ 34 - HN PHE 51 16.18 +/- 1.42 1.129% * 0.1937% (0.17 0.02 0.02) = 0.003% Distance limit 4.90 A violated in 0 structures by 0.02 A, kept. Peak 1951 (1.58, 9.78, 127.15 ppm): 10 chemical-shift based assignments, quality = 0.576, support = 6.45, residual support = 78.8: HB3 LYS+ 58 - HN PHE 51 4.43 +/- 0.46 43.002% * 27.2968% (0.37 9.16 78.66) = 52.145% kept QD LYS+ 58 - HN PHE 51 6.20 +/- 0.55 17.650% * 25.0778% (0.83 3.74 78.66) = 19.663% kept HB2 LEU 57 - HN PHE 51 6.80 +/- 0.78 13.980% * 22.8953% (0.88 3.23 151.15) = 14.219% kept HB3 GLN 49 - HN PHE 51 6.42 +/- 0.73 15.367% * 19.4113% (0.67 3.58 6.42) = 13.252% kept HG2 ARG+ 47 - HN PHE 51 10.81 +/- 1.28 3.237% * 4.8584% (0.85 0.71 0.02) = 0.699% kept QD LYS+ 66 - HN PHE 51 12.69 +/- 1.58 2.137% * 0.1031% (0.64 0.02 0.02) = 0.010% HG3 LYS+ 34 - HN PHE 51 15.49 +/- 1.86 1.126% * 0.1136% (0.70 0.02 0.02) = 0.006% QD LYS+ 69 - HN PHE 51 12.24 +/- 1.35 2.776% * 0.0395% (0.24 0.02 0.02) = 0.005% QB ARG+ 115 - HN PHE 51 50.63 +/-13.55 0.261% * 0.1407% (0.87 0.02 0.02) = 0.002% HB3 LEU 37 - HN PHE 51 20.58 +/- 1.57 0.464% * 0.0636% (0.39 0.02 0.02) = 0.001% 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 = 0.703, support = 9.1, residual support = 78.1: HB3 LYS+ 58 - HN PHE 51 4.43 +/- 0.46 48.827% * 95.6523% (0.71 9.16 78.66) = 99.284% kept QG2 THR 10 - HN PHE 51 8.88 +/- 1.26 7.038% * 2.8956% (0.20 0.99 0.02) = 0.433% kept HB2 ARG+ 74 - HN PHE 51 7.58 +/- 1.14 12.586% * 0.7070% (0.43 0.11 0.02) = 0.189% kept HB3 LEU 7 - HN PHE 51 6.01 +/- 0.84 22.486% * 0.1267% (0.43 0.02 0.02) = 0.061% HG LEU 28 - HN PHE 51 11.08 +/- 2.24 5.118% * 0.2402% (0.81 0.02 0.02) = 0.026% HG3 ARG+ 47 - HN PHE 51 11.36 +/- 1.16 3.090% * 0.0724% (0.24 0.02 0.02) = 0.005% QG LYS+ 109 - HN PHE 51 36.10 +/-12.32 0.743% * 0.0724% (0.24 0.02 0.02) = 0.001% QG LYS+ 119 - HN PHE 51 61.48 +/-14.74 0.113% * 0.2334% (0.79 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.07 A, kept. Peak 1953 (1.26, 9.78, 127.15 ppm): 9 chemical-shift based assignments, quality = 0.742, support = 8.41, residual support = 95.2: HG LEU 50 - HN PHE 51 3.36 +/- 0.59 48.625% * 66.6003% (0.83 8.71 103.15) = 83.880% kept HB3 LYS+ 58 - HN PHE 51 4.43 +/- 0.46 24.338% * 14.1974% (0.17 9.16 78.66) = 8.950% kept HG13 ILE 79 - HN PHE 51 5.35 +/- 0.90 17.871% * 14.6378% (0.39 4.04 23.76) = 6.776% kept QG2 THR 10 - HN PHE 51 8.88 +/- 1.26 3.565% * 4.1060% (0.45 0.99 0.02) = 0.379% kept HG LEU 31 - HN PHE 51 11.07 +/- 1.80 1.703% * 0.1616% (0.88 0.02 0.02) = 0.007% HB3 LEU 61 - HN PHE 51 12.18 +/- 1.42 1.243% * 0.1110% (0.60 0.02 0.02) = 0.004% QB ALA 116 - HN PHE 51 49.10 +/-13.90 0.719% * 0.0850% (0.46 0.02 0.02) = 0.002% QG LYS+ 99 - HN PHE 51 21.38 +/- 5.36 0.821% * 0.0725% (0.39 0.02 0.02) = 0.002% HB3 LEU 31 - HN PHE 51 12.68 +/- 1.61 1.115% * 0.0283% (0.15 0.02 0.02) = 0.001% Distance limit 4.03 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 = 0.877, support = 7.09, residual support = 101.1: HB3 LEU 50 - HN PHE 51 4.26 +/- 0.21 72.281% * 86.9135% (0.88 7.21 103.15) = 97.993% kept QG2 THR 10 - HN PHE 51 8.88 +/- 1.26 9.916% * 11.7219% (0.86 0.99 0.02) = 1.813% kept QB ALA 81 - HN PHE 51 8.61 +/- 0.49 9.268% * 1.1236% (0.60 0.14 0.16) = 0.162% kept QD2 LEU 71 - HN PHE 51 9.69 +/- 1.88 8.536% * 0.2410% (0.88 0.02 0.02) = 0.032% Distance limit 5.08 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 = 0.761, support = 8.18, residual support = 101.7: QD1 LEU 50 - HN PHE 51 3.47 +/- 0.97 54.607% * 88.6467% (0.76 8.28 103.15) = 98.641% kept QG2 THR 10 - HN PHE 51 8.88 +/- 1.26 5.781% * 9.6823% (0.70 0.99 0.02) = 1.141% kept QD1 ILE 9 - HN PHE 51 8.67 +/- 2.17 9.280% * 0.4101% (0.22 0.13 0.02) = 0.078% QD1 LEU 7 - HN PHE 51 6.25 +/- 0.87 13.810% * 0.2447% (0.87 0.02 0.02) = 0.069% QG2 ILE 9 - HN PHE 51 8.79 +/- 2.20 7.308% * 0.3515% (0.15 0.16 0.02) = 0.052% QD1 LEU 68 - HN PHE 51 9.03 +/- 1.33 4.503% * 0.1202% (0.43 0.02 0.02) = 0.011% QG2 VAL 38 - HN PHE 51 13.69 +/- 2.10 1.689% * 0.1202% (0.43 0.02 0.02) = 0.004% QD2 LEU 37 - HN PHE 51 17.15 +/- 1.58 0.703% * 0.1398% (0.50 0.02 0.02) = 0.002% QG1 VAL 84 - HN PHE 51 14.37 +/- 1.01 1.152% * 0.0489% (0.17 0.02 0.02) = 0.001% QG2 VAL 39 - HN PHE 51 15.43 +/- 1.71 1.007% * 0.0381% (0.14 0.02 0.02) = 0.001% QG1 VAL 114 - HN PHE 51 44.66 +/-12.66 0.160% * 0.1977% (0.70 0.02 0.02) = 0.001% Distance limit 5.08 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 = 0.59, support = 5.26, residual support = 42.3: QD1 ILE 79 - HN PHE 51 4.41 +/- 0.94 40.342% * 46.2656% (0.60 5.95 23.76) = 73.862% kept QD1 LEU 57 - HN PHE 51 6.95 +/- 0.48 11.753% * 35.2531% (0.60 4.53 151.15) = 16.396% kept QG2 VAL 73 - HN PHE 51 6.08 +/- 1.01 21.230% * 5.4922% (0.57 0.75 0.02) = 4.614% kept QG2 ILE 48 - HN PHE 51 6.73 +/- 0.77 12.264% * 8.5076% (0.36 1.83 0.36) = 4.129% kept QG2 THR 10 - HN PHE 51 8.88 +/- 1.26 5.870% * 4.1592% (0.33 0.99 0.02) = 0.966% kept QD2 LEU 35 - HN PHE 51 11.20 +/- 2.27 3.872% * 0.1102% (0.43 0.02 0.02) = 0.017% QG2 VAL 4 - HN PHE 51 13.78 +/- 0.46 1.334% * 0.1555% (0.60 0.02 0.02) = 0.008% QG1 VAL 82 - HN PHE 51 10.59 +/- 1.04 3.334% * 0.0565% (0.22 0.02 0.02) = 0.007% Distance limit 5.33 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 : 624 with multiple volume contributions : 933 eliminated by violation filter : 135 Peaks: selected : 1739 without assignment : 218 with assignment : 1521 with unique assignment : 698 with multiple assignment : 823 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 : 1521 Atoms with eliminated volume contribution > 2.5: HN THR 2 4.0 HN GLU- 3 3.1 QG2 THR 10 4.4 HD21 ASN 12 3.0 HD22 ASN 12 5.0 HN THR 14 5.2 HN MET 18 3.0 HN TYR 22 3.6 HN SER 27 4.0 HN ASP- 30 3.0 HN LEU 31 3.0 HN SER 45 2.6 HA GLN 49 18.3 HA LEU 50 4.0 HN GLY 53 6.6 HN GLN 56 5.9 HB3 LYS+ 58 2.9 HA GLU- 60 3.0 HN ASP- 63 5.3 HN GLY 72 4.0 HN ASP- 75 3.0 HB2 ASP- 83 2.5 HN ASN 88 3.2 HN ASP- 90 3.0 QD PHE 91 3.6 HN MET 96 3.2 HN VAL 97 3.3 HN TYR 107 3.3 HN TRP 117 3.3 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 = 3.2, residual support = 22.9: O T QB ALA 24 - HA ALA 24 2.14 +/- 0.01 92.175% * 84.7093% (0.59 10.0 10.00 3.19 22.73) = 99.036% kept QG1 VAL 4 - HA ALA 24 5.73 +/- 0.51 5.117% * 14.7514% (0.52 1.0 1.00 4.02 39.44) = 0.957% kept T QD1 LEU 35 - HA ALA 24 9.62 +/- 1.71 1.318% * 0.2615% (0.18 1.0 10.00 0.02 0.02) = 0.004% T QD1 ILE 48 - HA ALA 24 10.17 +/- 1.37 1.024% * 0.1307% (0.09 1.0 10.00 0.02 0.02) = 0.002% T QG2 THR 10 - HA ALA 24 14.03 +/- 1.23 0.366% * 0.1471% (0.10 1.0 10.00 0.02 0.02) = 0.001% Distance limit 2.93 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 = 0.987, support = 3.2, residual support = 22.8: O T HA ALA 24 - QB ALA 24 2.14 +/- 0.01 89.606% * 93.5655% (0.99 10.0 10.00 3.19 22.73) = 99.331% kept HA2 GLY 25 - QB ALA 24 4.52 +/- 0.18 9.665% * 5.8089% (0.31 1.0 1.00 3.99 26.43) = 0.665% kept T HA LYS+ 32 - QB ALA 24 11.96 +/- 1.32 0.571% * 0.5345% (0.57 1.0 10.00 0.02 0.02) = 0.004% HD3 PRO 17 - QB ALA 24 18.03 +/- 1.13 0.157% * 0.0911% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 0.788, support = 3.36, residual support = 23.5: O T QB ALA 13 - HA ALA 13 2.13 +/- 0.01 82.410% * 96.7649% (0.79 10.0 10.00 3.36 23.52) = 99.441% kept QG2 THR 10 - HA ALA 13 6.09 +/- 1.95 16.180% * 2.7673% (0.13 1.0 1.00 3.39 17.74) = 0.558% kept HG13 ILE 9 - HA ALA 13 12.20 +/- 1.32 0.508% * 0.0291% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ALA 13 19.10 +/- 2.37 0.136% * 0.1014% (0.83 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - HA ALA 13 20.22 +/- 2.29 0.109% * 0.1027% (0.84 1.0 1.00 0.02 0.02) = 0.000% QB ALA 65 - HA ALA 13 20.07 +/- 1.64 0.108% * 0.0801% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ALA 13 23.47 +/- 2.99 0.080% * 0.1046% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA ALA 13 14.36 +/- 2.61 0.394% * 0.0207% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - HA ALA 13 22.57 +/- 1.96 0.074% * 0.0291% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 = 0.95, support = 3.38, residual support = 23.7: O T HA ALA 13 - QB ALA 13 2.13 +/- 0.01 67.428% * 87.0946% (0.96 10.0 10.00 3.36 23.52) = 97.723% kept HA THR 14 - QB ALA 13 4.07 +/- 0.11 9.790% * 8.6976% (0.55 1.0 1.00 3.52 42.78) = 1.417% kept HB THR 11 - QB ALA 13 5.32 +/- 1.56 13.421% * 3.6857% (0.17 1.0 1.00 4.82 11.49) = 0.823% kept HA ASP- 90 - QB ALA 13 9.87 +/- 2.96 6.945% * 0.3066% (0.74 1.0 1.00 0.09 0.02) = 0.035% HA ASP- 44 - QB ALA 13 10.35 +/- 1.72 0.812% * 0.0667% (0.74 1.0 1.00 0.02 0.02) = 0.001% HA THR 62 - QB ALA 13 14.61 +/- 2.58 0.330% * 0.0783% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - QB ALA 13 16.26 +/- 3.94 0.566% * 0.0328% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - QB ALA 13 12.94 +/- 2.52 0.520% * 0.0243% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA MET 102 - QB ALA 13 18.85 +/- 5.03 0.188% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.62 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 = 0.835, support = 2.45, residual support = 20.9: O T QB ALA 65 - HA ALA 65 2.13 +/- 0.01 92.877% * 60.3294% (0.85 10.0 10.00 2.41 20.41) = 96.607% kept T HG3 LYS+ 66 - HA ALA 65 6.29 +/- 1.01 5.072% * 38.6820% (0.54 1.0 10.00 3.62 34.64) = 3.383% kept T HB3 LYS+ 58 - HA ALA 65 15.17 +/- 3.40 0.593% * 0.5855% (0.82 1.0 10.00 0.02 0.02) = 0.006% T HG2 LYS+ 58 - HA ALA 65 15.43 +/- 3.55 0.763% * 0.2859% (0.40 1.0 10.00 0.02 0.02) = 0.004% HB2 ARG+ 74 - HA ALA 65 17.49 +/- 1.42 0.184% * 0.0553% (0.77 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HA ALA 65 18.84 +/- 2.06 0.180% * 0.0218% (0.30 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA ALA 65 15.00 +/- 1.69 0.309% * 0.0115% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HA ALA 65 59.34 +/-13.72 0.023% * 0.0286% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.77 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 = 0.665, support = 3.04, residual support = 20.6: O T QB ALA 81 - HA ALA 81 2.13 +/- 0.01 69.345% * 64.8529% (0.65 10.0 10.00 2.96 16.76) = 90.856% kept QG2 THR 10 - HA ALA 81 3.13 +/- 0.62 29.051% * 14.9747% (0.77 1.0 1.00 3.95 60.85) = 8.789% kept T HB3 LEU 50 - HA ALA 81 9.36 +/- 0.86 0.871% * 20.0990% (0.74 1.0 10.00 0.55 0.02) = 0.354% kept QD2 LEU 71 - HA ALA 81 10.43 +/- 1.60 0.732% * 0.0734% (0.74 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.12 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 2.12 +/- 0.02 99.213% * 99.4110% (0.16 10.0 10.00 1.27 4.54) = 100.000% kept HG LEU 50 - HA ALA 116 59.33 +/-16.36 0.141% * 0.0994% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ALA 116 59.20 +/-16.90 0.328% * 0.0249% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 79 - HA ALA 116 57.93 +/-15.41 0.070% * 0.0934% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA ALA 116 56.89 +/-14.80 0.056% * 0.0823% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA ALA 116 57.06 +/-15.13 0.050% * 0.0567% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA ALA 116 46.80 +/-11.30 0.040% * 0.0519% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HA ALA 116 42.51 +/- 6.30 0.019% * 0.0934% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HA ALA 116 53.19 +/-14.55 0.040% * 0.0404% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - HA ALA 116 56.59 +/-13.43 0.026% * 0.0299% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HA ALA 116 46.24 +/- 8.77 0.018% * 0.0166% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 2.12 +/- 0.02 99.230% * 99.4070% (0.92 10.0 10.00 1.27 4.54) = 100.000% kept HA GLU- 3 - QB ALA 116 51.66 +/-15.45 0.134% * 0.0974% (0.90 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - QB ALA 116 48.27 +/-13.37 0.119% * 0.0409% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QB ALA 116 52.77 +/-15.88 0.064% * 0.0683% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - QB ALA 116 51.47 +/-15.19 0.221% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - QB ALA 116 43.92 +/-10.56 0.036% * 0.0959% (0.89 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 101 - QB ALA 116 36.76 +/- 5.43 0.031% * 0.0760% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - QB ALA 116 42.80 +/- 8.42 0.027% * 0.0683% (0.63 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QB ALA 116 42.23 +/- 8.86 0.040% * 0.0409% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QB ALA 116 51.61 +/-15.13 0.076% * 0.0197% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB ALA 116 40.61 +/- 6.15 0.022% * 0.0683% (0.63 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.978, support = 2.94, residual support = 16.6: O T HA ALA 81 - QB ALA 81 2.13 +/- 0.01 96.094% * 76.0353% (0.98 10.0 10.00 2.96 16.76) = 99.144% kept T HA LEU 50 - QB ALA 81 7.29 +/- 0.82 2.637% * 23.9054% (0.76 1.0 10.00 0.81 0.02) = 0.855% kept HA TYR 22 - QB ALA 81 9.60 +/- 1.43 1.269% * 0.0593% (0.76 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.02 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 = 0.712, support = 2.43, residual support = 20.4: O T HA ALA 65 - QB ALA 65 2.13 +/- 0.01 75.817% * 52.7002% (0.72 10.0 10.00 2.41 20.41) = 94.141% kept HA LYS+ 66 - QB ALA 65 4.03 +/- 0.24 11.473% * 11.4440% (0.76 1.0 1.00 4.12 34.64) = 3.094% kept T HA SER 95 - QB ALA 65 17.01 +/- 8.19 5.932% * 11.0831% (0.25 1.0 10.00 1.22 0.43) = 1.549% kept T HA LYS+ 69 - QB ALA 65 10.22 +/- 1.63 2.115% * 17.1325% (0.72 1.0 10.00 0.65 0.02) = 0.854% kept HA ASN 29 - QB ALA 65 7.21 +/- 0.42 2.032% * 7.5425% (0.78 1.0 1.00 2.62 36.83) = 0.361% kept HB2 SER 67 - QB ALA 65 7.86 +/- 0.87 1.905% * 0.0380% (0.52 1.0 1.00 0.02 1.97) = 0.002% HA ASP- 75 - QB ALA 65 15.97 +/- 1.48 0.208% * 0.0286% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA VAL 4 - QB ALA 65 13.50 +/- 1.36 0.365% * 0.0147% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 55 - QB ALA 65 19.06 +/- 2.57 0.153% * 0.0163% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.69 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 = 4.61, residual support = 97.7: O T HB2 HIS 80 - HA HIS 80 2.95 +/- 0.18 95.181% * 99.9304% (0.71 10.0 10.00 4.61 97.69) = 99.998% kept QB TYR 77 - HA HIS 80 8.51 +/- 0.38 4.140% * 0.0311% (0.22 1.0 1.00 0.02 0.02) = 0.001% HD2 ARG+ 74 - HA HIS 80 15.86 +/- 1.13 0.679% * 0.0385% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.24 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 = 97.7: O T HB3 HIS 80 - HA HIS 80 2.38 +/- 0.14 93.161% * 99.4801% (0.85 10.0 10.00 4.31 97.69) = 99.995% kept QG MET 18 - HA HIS 80 7.90 +/- 1.47 3.748% * 0.0667% (0.57 1.0 1.00 0.02 0.02) = 0.003% HB3 TYR 5 - HA HIS 80 12.31 +/- 0.84 0.735% * 0.1022% (0.88 1.0 1.00 0.02 0.02) = 0.001% HB3 ASP- 93 - HA HIS 80 16.38 +/- 3.35 0.418% * 0.1022% (0.88 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HA HIS 80 14.15 +/- 1.65 0.648% * 0.0502% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA HIS 80 13.46 +/- 0.69 0.555% * 0.0584% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 75 - HA HIS 80 15.84 +/- 0.53 0.335% * 0.0861% (0.74 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA HIS 80 18.40 +/- 4.90 0.400% * 0.0542% (0.46 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.83 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 = 97.7: O T HA HIS 80 - HB3 HIS 80 2.38 +/- 0.14 100.000% *100.0000% (0.89 10.0 10.00 4.31 97.69) = 100.000% kept Distance limit 4.07 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 = 4.61, residual support = 97.7: O T HA HIS 80 - HB2 HIS 80 2.95 +/- 0.18 100.000% *100.0000% (0.87 10.0 10.00 4.61 97.69) = 100.000% kept Distance limit 4.32 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 = 0.18, support = 3.34, residual support = 43.1: O T QG2 THR 41 - HB THR 41 2.16 +/- 0.01 91.120% * 45.6722% (0.17 10.0 10.00 3.45 45.12) = 95.359% kept T QG2 THR 10 - HB THR 41 10.01 +/- 2.44 3.310% * 43.1160% (0.43 1.0 10.00 0.73 0.02) = 3.270% kept QG2 VAL 43 - HB THR 41 6.25 +/- 0.97 5.402% * 11.0690% (0.36 1.0 1.00 2.27 5.01) = 1.370% kept HG LEU 57 - HB THR 41 21.57 +/- 2.57 0.110% * 0.0738% (0.27 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB THR 41 25.65 +/- 2.06 0.058% * 0.0689% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.95 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 = 3.28, residual support = 44.9: O T HA THR 41 - HB THR 41 2.83 +/- 0.15 78.265% * 89.6645% (0.37 10.0 10.00 3.30 45.12) = 99.532% kept T HA THR 14 - HB THR 41 12.96 +/- 3.85 2.807% * 8.5267% (0.29 1.0 10.00 0.25 0.02) = 0.340% kept HB THR 11 - HB THR 41 11.57 +/- 3.38 8.305% * 0.9311% (0.44 1.0 1.00 0.18 0.02) = 0.110% kept T HA SER 45 - HB THR 41 10.46 +/- 1.20 1.900% * 0.4413% (0.18 1.0 10.00 0.02 1.62) = 0.012% HA PHE 91 - HB THR 41 17.61 +/- 5.28 3.924% * 0.0403% (0.17 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 93 - HB THR 41 17.74 +/- 5.26 1.008% * 0.0991% (0.41 1.0 1.00 0.02 0.02) = 0.001% HA MET 96 - HB THR 41 19.73 +/- 6.56 0.739% * 0.0897% (0.37 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 20 - HB THR 41 14.05 +/- 2.51 1.324% * 0.0481% (0.20 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 90 - HB THR 41 17.67 +/- 4.72 0.929% * 0.0481% (0.20 1.0 1.00 0.02 0.02) = 0.001% HA PRO 23 - HB THR 41 19.64 +/- 2.80 0.370% * 0.0780% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HB THR 41 18.09 +/- 2.93 0.429% * 0.0331% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.668, support = 6.63, residual support = 212.1: T QG2 ILE 48 - QD1 ILE 48 2.74 +/- 0.45 50.506% * 87.0284% (0.69 10.00 6.80 222.98) = 94.758% kept QG2 THR 10 - QD1 ILE 48 4.37 +/- 1.02 21.224% * 8.2109% (0.29 1.00 4.43 9.79) = 3.757% kept QD1 LEU 61 - QD1 ILE 48 5.39 +/- 1.39 14.483% * 4.6752% (0.50 1.00 1.48 29.74) = 1.460% kept QD2 LEU 35 - QD1 ILE 48 5.27 +/- 1.82 13.787% * 0.0855% (0.67 1.00 0.02 0.02) = 0.025% Distance limit 2.64 A violated in 0 structures by 0.13 A, kept. Peak 57 (1.19, 0.64, 52.22 ppm): 7 chemical-shift based assignments, quality = 0.676, support = 5.86, residual support = 212.9: O HG13 ILE 48 - QD1 ILE 48 2.15 +/- 0.01 73.523% * 86.0178% (0.69 10.0 5.93 222.98) = 95.265% kept QG2 THR 10 - QD1 ILE 48 4.37 +/- 1.02 22.871% * 13.7333% (0.49 1.0 4.43 9.79) = 4.731% kept QG2 THR 42 - QD1 ILE 48 8.18 +/- 1.58 2.271% * 0.0832% (0.66 1.0 0.02 0.02) = 0.003% HB3 LEU 57 - QD1 ILE 48 10.09 +/- 0.58 0.745% * 0.0387% (0.31 1.0 0.02 0.02) = 0.000% HG2 ARG+ 74 - QD1 ILE 48 12.92 +/- 1.79 0.449% * 0.0215% (0.17 1.0 0.02 0.02) = 0.000% QG LYS+ 118 - QD1 ILE 48 45.97 +/-11.02 0.041% * 0.0816% (0.65 1.0 0.02 0.02) = 0.000% QG2 THR 111 - QD1 ILE 48 29.27 +/- 7.35 0.101% * 0.0240% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.09 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 = 5.93, residual support = 223.0: O T HB ILE 48 - QD1 ILE 48 2.91 +/- 0.28 84.616% * 99.8852% (0.52 10.0 10.00 5.93 222.98) = 99.989% kept HB2 GLU- 36 - QD1 ILE 48 6.50 +/- 1.43 12.268% * 0.0688% (0.36 1.0 1.00 0.02 0.02) = 0.010% QG GLU- 98 - QD1 ILE 48 12.72 +/- 2.74 1.701% * 0.0259% (0.14 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 101 - QD1 ILE 48 15.79 +/- 3.88 1.416% * 0.0202% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.654, support = 5.42, residual support = 194.1: O HG12 ILE 48 - QD1 ILE 48 2.15 +/- 0.01 57.151% * 59.9712% (0.68 10.0 1.00 5.93 222.98) = 86.893% kept T HB3 LEU 31 - QD1 ILE 48 5.90 +/- 1.83 12.309% * 33.9124% (0.52 1.0 10.00 1.47 0.55) = 10.583% kept QG2 THR 10 - QD1 ILE 48 4.37 +/- 1.02 18.169% * 5.4494% (0.28 1.0 1.00 4.43 9.79) = 2.510% kept T HB3 LYS+ 21 - QD1 ILE 48 11.23 +/- 1.95 0.551% * 0.4394% (0.50 1.0 10.00 0.02 0.02) = 0.006% HG13 ILE 79 - QD1 ILE 48 6.12 +/- 1.19 4.184% * 0.0249% (0.28 1.0 1.00 0.02 0.02) = 0.003% QG LYS+ 92 - QD1 ILE 48 11.76 +/- 2.53 1.256% * 0.0604% (0.69 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 20 - QD1 ILE 48 7.16 +/- 2.24 3.958% * 0.0120% (0.14 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 21 - QD1 ILE 48 10.45 +/- 1.74 0.690% * 0.0543% (0.62 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - QD1 ILE 48 9.35 +/- 0.93 0.782% * 0.0214% (0.24 1.0 1.00 0.02 0.14) = 0.000% QG LYS+ 99 - QD1 ILE 48 14.15 +/- 3.09 0.276% * 0.0249% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 58 - QD1 ILE 48 10.28 +/- 0.95 0.592% * 0.0093% (0.11 1.0 1.00 0.02 0.14) = 0.000% QB ALA 116 - QD1 ILE 48 38.52 +/- 9.66 0.082% * 0.0206% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.04 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 = 0.956, support = 4.19, residual support = 85.6: O T HG13 ILE 9 - QD1 ILE 9 2.14 +/- 0.01 67.873% * 44.5169% (0.99 10.0 10.00 4.67 106.78) = 78.038% kept T HG2 ARG+ 78 - QD1 ILE 9 7.02 +/- 2.56 16.512% * 42.4872% (0.95 1.0 10.00 2.37 3.21) = 18.119% kept T HG12 ILE 79 - QD1 ILE 9 6.30 +/- 1.68 11.885% * 12.4879% (0.28 1.0 10.00 3.00 42.95) = 3.833% kept T HB3 LYS+ 58 - QD1 ILE 9 11.39 +/- 2.23 0.652% * 0.4486% (1.00 1.0 10.00 0.02 0.02) = 0.008% QB ALA 13 - QD1 ILE 9 7.93 +/- 1.45 2.314% * 0.0254% (0.57 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 58 - QD1 ILE 9 11.95 +/- 2.24 0.524% * 0.0201% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - QD1 ILE 9 14.98 +/- 1.92 0.241% * 0.0139% (0.31 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 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 = 4.35, residual support = 106.6: O HG12 ILE 9 - QD1 ILE 9 2.14 +/- 0.01 91.013% * 91.2015% (0.99 10.0 1.00 4.36 106.78) = 99.830% kept T HB3 ARG+ 47 - QD1 ILE 9 9.75 +/- 1.96 1.687% * 7.7541% (0.98 1.0 10.00 0.17 0.02) = 0.157% kept T HB3 LYS+ 58 - QD1 ILE 9 11.39 +/- 2.23 0.919% * 0.8081% (0.88 1.0 10.00 0.02 0.02) = 0.009% QD LYS+ 32 - QD1 ILE 9 9.73 +/- 2.60 1.893% * 0.0595% (0.65 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 33 - QD1 ILE 9 10.53 +/- 2.17 1.068% * 0.0849% (0.92 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 21 - QD1 ILE 9 8.43 +/- 1.09 1.724% * 0.0378% (0.41 1.0 1.00 0.02 0.76) = 0.001% HB2 LYS+ 21 - QD1 ILE 9 8.89 +/- 1.45 1.650% * 0.0378% (0.41 1.0 1.00 0.02 0.76) = 0.001% QD LYS+ 118 - QD1 ILE 9 48.47 +/-12.05 0.045% * 0.0161% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.806, support = 5.09, residual support = 91.2: O T HB ILE 9 - QD1 ILE 9 2.62 +/- 0.41 33.762% * 63.7131% (0.97 10.0 10.00 5.62 106.78) = 77.398% kept T HB ILE 79 - QD1 ILE 9 4.71 +/- 1.62 17.087% * 18.3558% (0.28 1.0 10.00 3.27 42.95) = 11.285% kept T QB MET 18 - QD1 ILE 9 3.58 +/- 1.22 24.307% * 11.5620% (0.18 1.0 10.00 3.58 36.38) = 10.112% kept HB2 GLU- 19 - QD1 ILE 9 6.95 +/- 1.54 5.364% * 4.2877% (0.98 1.0 1.00 1.33 0.02) = 0.827% kept HG2 PRO 17 - QD1 ILE 9 7.36 +/- 1.74 7.871% * 1.2140% (0.49 1.0 1.00 0.76 0.41) = 0.344% kept T HB3 MET 26 - QD1 ILE 9 10.99 +/- 2.08 0.798% * 0.6094% (0.92 1.0 10.00 0.02 0.02) = 0.017% HG3 MET 46 - QD1 ILE 9 8.06 +/- 2.40 3.670% * 0.0529% (0.80 1.0 1.00 0.02 0.34) = 0.007% HB3 LYS+ 34 - QD1 ILE 9 8.68 +/- 2.68 2.449% * 0.0573% (0.87 1.0 1.00 0.02 0.02) = 0.005% QB LYS+ 99 - QD1 ILE 9 15.76 +/- 5.57 3.144% * 0.0184% (0.28 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 60 - QD1 ILE 9 11.54 +/- 2.28 0.619% * 0.0400% (0.61 1.0 1.00 0.02 0.02) = 0.001% QG MET 102 - QD1 ILE 9 18.50 +/- 6.21 0.297% * 0.0659% (1.00 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 33 - QD1 ILE 9 11.30 +/- 2.55 0.610% * 0.0089% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QD1 ILE 9 44.10 +/-10.69 0.022% * 0.0147% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 = 0.952, support = 6.29, residual support = 216.7: T QG2 ILE 79 - QD1 ILE 79 2.00 +/- 0.37 62.627% * 49.2594% (0.98 10.00 6.69 241.44) = 87.520% kept T QG2 ILE 9 - QD1 ILE 79 5.73 +/- 1.35 10.005% * 38.4059% (0.76 10.00 3.43 42.95) = 10.902% kept QG2 THR 10 - QD1 ILE 79 6.16 +/- 1.15 3.599% * 8.7833% (0.69 1.00 5.10 44.68) = 0.897% kept QD1 ILE 9 - QD1 ILE 79 5.61 +/- 1.42 7.107% * 3.3209% (0.65 1.00 2.04 42.95) = 0.670% kept QD1 LEU 68 - QD1 ILE 79 4.49 +/- 1.12 9.721% * 0.0189% (0.38 1.00 0.02 0.02) = 0.005% HG LEU 71 - QD1 ILE 79 7.65 +/- 1.38 1.573% * 0.0501% (1.00 1.00 0.02 0.02) = 0.002% QD2 LEU 61 - QD1 ILE 79 7.29 +/- 1.52 2.772% * 0.0207% (0.41 1.00 0.02 0.02) = 0.002% QG2 VAL 84 - QD1 ILE 79 8.83 +/- 1.22 0.949% * 0.0485% (0.97 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - QD1 ILE 79 10.48 +/- 1.43 0.580% * 0.0402% (0.80 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - QD1 ILE 79 10.25 +/- 1.19 0.540% * 0.0365% (0.73 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - QD1 ILE 79 11.13 +/- 1.33 0.527% * 0.0155% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.05 A, kept. Peak 68 (1.28, 0.71, 53.84 ppm): 11 chemical-shift based assignments, quality = 0.925, support = 5.79, residual support = 193.5: O T HG13 ILE 79 - QD1 ILE 79 2.14 +/- 0.01 51.485% * 56.4358% (1.00 10.0 10.00 6.33 241.44) = 79.122% kept T HG LEU 50 - QD1 ILE 79 3.48 +/- 0.95 20.181% * 36.5086% (0.65 1.0 10.00 3.67 10.51) = 20.063% kept QG2 THR 10 - QD1 ILE 79 6.16 +/- 1.15 4.359% * 6.6205% (0.46 1.0 1.00 5.10 44.68) = 0.786% kept HB3 LYS+ 58 - QD1 ILE 79 6.00 +/- 1.05 2.898% * 0.1711% (0.26 1.0 1.00 0.23 0.02) = 0.014% HG LEU 31 - QD1 ILE 79 4.97 +/- 1.66 8.734% * 0.0253% (0.45 1.0 1.00 0.02 0.30) = 0.006% HG12 ILE 48 - QD1 ILE 79 5.60 +/- 1.51 7.490% * 0.0193% (0.34 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 31 - QD1 ILE 79 6.40 +/- 1.42 2.727% * 0.0471% (0.84 1.0 1.00 0.02 0.30) = 0.004% QG LYS+ 21 - QD1 ILE 79 8.34 +/- 1.00 1.080% * 0.0388% (0.69 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 99 - QD1 ILE 79 16.22 +/- 4.15 0.600% * 0.0564% (1.00 1.0 1.00 0.02 0.02) = 0.001% QB ALA 116 - QD1 ILE 79 40.02 +/-10.86 0.183% * 0.0559% (0.99 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - QD1 ILE 79 14.15 +/- 2.88 0.263% * 0.0212% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 0.971, support = 6.23, residual support = 232.9: O T HG12 ILE 79 - QD1 ILE 79 2.14 +/- 0.01 82.705% * 55.5061% (1.00 10.0 10.00 6.31 241.44) = 95.289% kept T HG13 ILE 9 - QD1 ILE 79 6.81 +/- 1.37 5.967% * 18.9336% (0.34 1.0 10.00 3.60 42.95) = 2.345% kept T HG2 ARG+ 78 - QD1 ILE 79 6.42 +/- 1.01 4.456% * 24.8852% (0.45 1.0 10.00 5.62 79.09) = 2.302% kept HB3 LYS+ 58 - QD1 ILE 79 6.00 +/- 1.05 4.846% * 0.6295% (0.98 1.0 1.00 0.23 0.02) = 0.063% HB2 LYS+ 21 - QD1 ILE 79 9.25 +/- 1.07 1.272% * 0.0359% (0.65 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 33 - QD1 ILE 79 10.51 +/- 0.90 0.754% * 0.0097% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.973, support = 6.31, residual support = 233.9: O T HB ILE 79 - QD1 ILE 79 3.02 +/- 0.29 51.218% * 83.9308% (0.99 10.0 10.00 6.53 241.44) = 96.293% kept T HB ILE 9 - QD1 ILE 79 6.53 +/- 1.64 12.152% * 11.6488% (0.49 1.0 10.00 0.57 42.95) = 3.171% kept HG3 GLN 49 - QD1 ILE 79 6.43 +/- 1.16 8.342% * 2.1530% (0.53 1.0 1.00 0.97 3.82) = 0.402% kept HB3 LYS+ 34 - QD1 ILE 79 8.37 +/- 1.01 2.758% * 1.6891% (0.65 1.0 1.00 0.62 0.02) = 0.104% kept HG3 GLU- 60 - QD1 ILE 79 7.79 +/- 1.68 6.194% * 0.0759% (0.90 1.0 1.00 0.02 0.02) = 0.011% QB MET 18 - QD1 ILE 79 7.82 +/- 1.11 3.608% * 0.0782% (0.92 1.0 1.00 0.02 0.02) = 0.006% HG3 MET 46 - QD1 ILE 79 8.80 +/- 1.68 4.071% * 0.0615% (0.73 1.0 1.00 0.02 0.02) = 0.006% HB3 MET 26 - QD1 ILE 79 7.56 +/- 1.33 5.775% * 0.0148% (0.18 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 19 - QD1 ILE 79 9.20 +/- 1.61 3.466% * 0.0211% (0.25 1.0 1.00 0.02 0.02) = 0.002% QB LYS+ 99 - QD1 ILE 79 15.93 +/- 4.13 0.669% * 0.0839% (0.99 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - QD1 ILE 79 15.47 +/- 3.22 0.591% * 0.0615% (0.73 1.0 1.00 0.02 0.02) = 0.001% HB VAL 97 - QD1 ILE 79 16.81 +/- 3.44 0.409% * 0.0678% (0.80 1.0 1.00 0.02 0.02) = 0.001% QG MET 102 - QD1 ILE 79 18.45 +/- 5.60 0.641% * 0.0318% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QD1 ILE 79 43.72 +/-11.77 0.105% * 0.0817% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 5.62, residual support = 106.8: T HA ILE 9 - QD1 ILE 9 2.99 +/- 0.61 100.000% *100.0000% (0.92 10.00 5.62 106.78) = 100.000% kept Distance limit 3.38 A violated in 0 structures by 0.07 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 = 0.603, support = 5.91, residual support = 221.8: O T QD1 ILE 48 - HB ILE 48 2.91 +/- 0.28 62.061% * 95.3203% (0.61 10.0 10.00 5.93 222.98) = 99.434% kept QG2 THR 10 - HB ILE 48 7.05 +/- 1.31 7.190% * 4.2958% (0.14 1.0 1.00 4.03 9.79) = 0.519% kept QD1 LEU 31 - HB ILE 48 4.54 +/- 1.63 28.643% * 0.0857% (0.54 1.0 1.00 0.02 0.55) = 0.041% T QB ALA 24 - HB ILE 48 11.53 +/- 1.32 1.163% * 0.2463% (0.16 1.0 10.00 0.02 0.02) = 0.005% QG1 VAL 4 - HB ILE 48 12.30 +/- 1.66 0.944% * 0.0520% (0.33 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.59 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 = 0.591, support = 5.5, residual support = 216.2: O T QG2 ILE 48 - HB ILE 48 2.11 +/- 0.01 76.364% * 81.5356% (0.59 10.0 10.00 5.58 222.98) = 96.567% kept QD1 LEU 61 - HB ILE 48 4.79 +/- 1.18 17.247% * 10.8084% (0.54 1.0 1.00 2.89 29.74) = 2.891% kept QG2 THR 10 - HB ILE 48 7.05 +/- 1.31 4.589% * 7.5787% (0.27 1.0 1.00 4.03 9.79) = 0.539% kept QD2 LEU 35 - HB ILE 48 8.67 +/- 2.26 1.800% * 0.0773% (0.56 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.02 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 = 0.542, support = 4.98, residual support = 217.9: O T HG13 ILE 48 - HB ILE 48 2.73 +/- 0.22 84.239% * 85.9705% (0.54 10.0 10.00 5.00 222.98) = 97.609% kept QG2 THR 10 - HB ILE 48 7.05 +/- 1.31 12.771% * 13.8799% (0.44 1.0 1.00 4.03 9.79) = 2.389% kept QG2 THR 42 - HB ILE 48 11.78 +/- 1.69 1.498% * 0.0681% (0.43 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 57 - HB ILE 48 10.87 +/- 0.69 1.446% * 0.0174% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HB ILE 48 55.38 +/-13.51 0.047% * 0.0641% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.478, support = 4.98, residual support = 220.5: O T HG12 ILE 48 - HB ILE 48 2.36 +/- 0.19 79.246% * 87.1599% (0.48 10.0 10.00 5.00 222.98) = 98.838% kept QG2 THR 10 - HB ILE 48 7.05 +/- 1.31 6.819% * 9.9049% (0.27 1.0 1.00 4.03 9.79) = 0.966% kept HB3 LEU 31 - HB ILE 48 7.64 +/- 2.09 5.531% * 2.3715% (0.62 1.0 1.00 0.42 0.55) = 0.188% kept HG13 ILE 79 - HB ILE 48 8.33 +/- 1.49 2.946% * 0.0872% (0.48 1.0 1.00 0.02 0.02) = 0.004% QG LYS+ 92 - HB ILE 48 14.19 +/- 3.54 0.837% * 0.0913% (0.50 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 21 - HB ILE 48 14.10 +/- 1.95 0.635% * 0.1130% (0.62 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HB ILE 48 9.72 +/- 1.01 1.419% * 0.0354% (0.20 1.0 1.00 0.02 0.14) = 0.001% HG LEU 50 - HB ILE 48 8.98 +/- 0.70 1.668% * 0.0284% (0.16 1.0 1.00 0.02 3.63) = 0.001% QG LYS+ 99 - HB ILE 48 17.70 +/- 3.70 0.245% * 0.0872% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB ILE 48 15.47 +/- 2.10 0.462% * 0.0428% (0.24 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 48 46.44 +/-11.98 0.192% * 0.0783% (0.43 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.819, support = 6.03, residual support = 199.6: O T HG12 ILE 79 - HB ILE 79 2.52 +/- 0.25 41.496% * 39.8307% (0.99 10.0 10.00 6.46 241.44) = 75.402% kept O T HG13 ILE 9 - HB ILE 9 2.69 +/- 0.29 34.520% * 6.3328% (0.16 10.0 10.00 4.59 106.78) = 9.973% kept T HG13 ILE 9 - HB ILE 79 5.80 +/- 1.52 12.792% * 16.5211% (0.41 1.0 10.00 5.28 42.95) = 9.641% kept T HG2 ARG+ 78 - HB ILE 79 6.36 +/- 0.87 3.090% * 21.1429% (0.52 1.0 10.00 5.52 79.09) = 2.981% kept T HG2 ARG+ 78 - HB ILE 9 8.22 +/- 2.41 3.672% * 6.3944% (0.20 1.0 10.00 1.58 3.21) = 1.071% kept T HG12 ILE 79 - HB ILE 9 7.52 +/- 1.62 2.102% * 9.6919% (0.38 1.0 10.00 1.27 42.95) = 0.929% kept HB3 LYS+ 58 - HB ILE 79 9.31 +/- 0.67 0.836% * 0.0397% (0.98 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 21 - HB ILE 79 10.14 +/- 0.94 0.652% * 0.0228% (0.56 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HB ILE 9 13.39 +/- 2.62 0.400% * 0.0152% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HB ILE 9 11.67 +/- 1.61 0.440% * 0.0087% (0.22 1.0 1.00 0.02 0.76) = 0.000% Distance limit 3.09 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 = 0.92, support = 6.2, residual support = 227.2: O T HG13 ILE 79 - HB ILE 79 2.49 +/- 0.18 57.470% * 55.5368% (0.96 10.0 10.00 6.24 241.44) = 92.823% kept T QG2 THR 10 - HB ILE 79 6.68 +/- 1.09 5.459% * 27.1172% (0.47 1.0 10.00 6.71 44.68) = 4.305% kept T QG2 THR 10 - HB ILE 9 5.53 +/- 0.61 6.245% * 10.3945% (0.18 1.0 10.00 5.58 51.84) = 1.888% kept HG LEU 50 - HB ILE 79 6.22 +/- 1.00 5.485% * 3.5937% (0.80 1.0 1.00 1.56 10.51) = 0.573% kept T HG13 ILE 79 - HB ILE 9 7.36 +/- 1.85 4.607% * 2.9684% (0.37 1.0 10.00 0.28 42.95) = 0.398% kept HG LEU 31 - HB ILE 79 7.54 +/- 2.33 3.774% * 0.0349% (0.60 1.0 1.00 0.02 0.30) = 0.004% HB3 LEU 31 - HB ILE 79 9.10 +/- 2.11 1.705% * 0.0395% (0.68 1.0 1.00 0.02 0.30) = 0.002% QG LYS+ 21 - HB ILE 79 9.29 +/- 0.79 1.240% * 0.0303% (0.52 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 48 - HB ILE 79 8.04 +/- 1.31 2.567% * 0.0128% (0.22 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 99 - HB ILE 79 19.45 +/- 5.61 0.574% * 0.0555% (0.96 1.0 1.00 0.02 0.02) = 0.001% HG LEU 31 - HB ILE 9 10.15 +/- 2.63 2.031% * 0.0134% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG LEU 50 - HB ILE 9 10.90 +/- 2.21 1.067% * 0.0177% (0.31 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HB ILE 79 9.31 +/- 0.67 1.178% * 0.0142% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 9 11.45 +/- 2.55 0.971% * 0.0152% (0.26 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HB ILE 9 18.67 +/- 5.97 0.636% * 0.0213% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HB ILE 9 11.05 +/- 1.16 0.811% * 0.0116% (0.20 1.0 1.00 0.02 0.76) = 0.000% QB ALA 116 - HB ILE 79 47.88 +/-12.71 0.153% * 0.0570% (0.99 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 48 - HB ILE 9 9.92 +/- 1.92 1.496% * 0.0049% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - HB ILE 79 12.20 +/- 1.59 0.641% * 0.0101% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 79 17.07 +/- 3.55 0.341% * 0.0143% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB ILE 9 13.39 +/- 2.62 0.579% * 0.0054% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HB ILE 9 16.28 +/- 3.65 0.560% * 0.0055% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - HB ILE 9 14.44 +/- 1.71 0.366% * 0.0039% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB ILE 9 47.85 +/-11.77 0.046% * 0.0219% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.778, support = 5.72, residual support = 137.0: O T QG2 ILE 79 - HB ILE 79 2.12 +/- 0.01 24.537% * 20.2359% (0.97 10.0 10.00 6.93 241.44) = 39.876% kept T QG2 ILE 9 - HB ILE 79 5.12 +/- 1.70 10.266% * 19.5290% (0.94 1.0 10.00 5.98 42.95) = 16.101% kept T QD1 ILE 9 - HB ILE 79 4.71 +/- 1.62 10.736% * 17.9078% (0.86 1.0 10.00 3.27 42.95) = 15.440% kept O T QG2 ILE 9 - HB ILE 9 2.12 +/- 0.02 24.667% * 7.4858% (0.36 10.0 10.00 5.44 106.78) = 14.829% kept O T QD1 ILE 9 - HB ILE 9 2.62 +/- 0.41 15.198% * 6.8644% (0.33 10.0 10.00 5.62 106.78) = 8.378% kept T QG2 ILE 79 - HB ILE 9 4.63 +/- 1.25 5.222% * 7.7568% (0.37 1.0 10.00 2.29 42.95) = 3.253% kept T QG2 THR 10 - HB ILE 79 6.68 +/- 1.09 1.249% * 14.5062% (0.70 1.0 10.00 6.71 44.68) = 1.455% kept T QG2 THR 10 - HB ILE 9 5.53 +/- 0.61 1.487% * 5.5605% (0.27 1.0 10.00 5.58 51.84) = 0.664% kept QD1 LEU 68 - HB ILE 79 6.80 +/- 1.42 1.074% * 0.0125% (0.60 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HB ILE 9 8.76 +/- 3.11 1.309% * 0.0076% (0.37 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 50 - HB ILE 79 6.59 +/- 1.09 1.316% * 0.0051% (0.25 1.0 1.00 0.02 10.51) = 0.001% QG2 VAL 39 - HB ILE 79 11.27 +/- 1.91 0.210% * 0.0199% (0.96 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB ILE 79 10.99 +/- 0.94 0.189% * 0.0205% (0.99 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 79 11.89 +/- 1.01 0.157% * 0.0185% (0.89 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB ILE 79 12.74 +/- 1.10 0.122% * 0.0191% (0.92 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB ILE 9 10.67 +/- 1.37 0.223% * 0.0078% (0.38 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HB ILE 9 10.01 +/- 1.79 0.361% * 0.0048% (0.23 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB ILE 79 12.39 +/- 1.69 0.144% * 0.0109% (0.52 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB ILE 9 10.68 +/- 2.65 0.367% * 0.0042% (0.20 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB ILE 79 10.43 +/- 1.57 0.247% * 0.0046% (0.22 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HB ILE 9 10.37 +/- 2.29 0.545% * 0.0020% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB ILE 9 12.19 +/- 1.46 0.147% * 0.0073% (0.35 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 9 15.66 +/- 2.15 0.074% * 0.0071% (0.34 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB ILE 9 12.27 +/- 2.17 0.153% * 0.0018% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 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 = 0.854, support = 6.28, residual support = 220.5: O T QD1 ILE 79 - HB ILE 79 3.02 +/- 0.29 33.702% * 59.0383% (0.92 10.0 10.00 6.53 241.44) = 89.584% kept T QG2 THR 10 - HB ILE 79 6.68 +/- 1.09 3.997% * 22.6279% (0.35 1.0 10.00 6.71 44.68) = 4.072% kept T QG2 THR 10 - HB ILE 9 5.53 +/- 0.61 6.477% * 8.6737% (0.13 1.0 10.00 5.58 51.84) = 2.530% kept T QD1 ILE 79 - HB ILE 9 6.53 +/- 1.64 8.700% * 6.3956% (0.35 1.0 10.00 0.57 42.95) = 2.505% kept QG2 VAL 73 - HB ILE 79 5.27 +/- 0.95 8.774% * 1.4307% (0.89 1.0 1.00 0.50 3.22) = 0.565% kept T QD2 LEU 35 - HB ILE 9 6.03 +/- 2.97 11.388% * 1.0134% (0.10 1.0 10.00 0.33 0.18) = 0.520% kept QG2 ILE 48 - HB ILE 79 5.66 +/- 1.13 7.569% * 0.4275% (0.20 1.0 1.00 0.68 0.02) = 0.146% kept T QD2 LEU 35 - HB ILE 79 6.60 +/- 2.78 9.460% * 0.1595% (0.25 1.0 10.00 0.02 0.02) = 0.068% QD1 LEU 57 - HB ILE 79 9.88 +/- 0.48 1.033% * 0.0590% (0.92 1.0 1.00 0.02 0.02) = 0.003% QG2 VAL 4 - HB ILE 79 11.23 +/- 0.81 0.757% * 0.0590% (0.92 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 73 - HB ILE 9 9.21 +/- 1.68 1.733% * 0.0220% (0.34 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 82 - HB ILE 79 9.75 +/- 0.72 1.135% * 0.0311% (0.48 1.0 1.00 0.02 0.15) = 0.002% QD1 LEU 57 - HB ILE 9 11.68 +/- 1.90 0.899% * 0.0226% (0.35 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 82 - HB ILE 9 9.26 +/- 1.26 1.562% * 0.0119% (0.19 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 48 - HB ILE 9 8.38 +/- 1.74 2.428% * 0.0049% (0.08 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HB ILE 9 13.72 +/- 1.00 0.385% * 0.0226% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.958, support = 6.12, residual support = 240.9: O HG12 ILE 79 - HG13 ILE 79 1.75 +/- 0.00 93.715% * 87.4228% (0.96 10.0 1.00 6.12 241.44) = 99.681% kept HG2 ARG+ 78 - HG13 ILE 79 6.85 +/- 1.08 2.165% * 11.9130% (0.47 1.0 1.00 5.59 79.09) = 0.314% kept T HB2 LYS+ 21 - HG13 ILE 79 10.22 +/- 1.05 0.549% * 0.5314% (0.58 1.0 10.00 0.02 0.02) = 0.004% HB3 LYS+ 58 - HG13 ILE 79 7.99 +/- 0.79 1.092% * 0.0863% (0.95 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 9 - HG13 ILE 79 7.46 +/- 1.75 2.241% * 0.0329% (0.36 1.0 1.00 0.02 42.95) = 0.001% QG LYS+ 33 - HG13 ILE 79 13.38 +/- 1.21 0.238% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 0.952, support = 6.24, residual support = 241.1: O T HB ILE 79 - HG13 ILE 79 2.49 +/- 0.18 74.805% * 95.9904% (0.95 10.0 10.00 6.24 241.44) = 99.876% kept HG3 GLN 49 - HG13 ILE 79 8.93 +/- 0.80 1.952% * 3.0019% (0.66 1.0 1.00 0.90 3.82) = 0.081% T HB ILE 9 - HG13 ILE 79 7.36 +/- 1.85 5.979% * 0.3304% (0.33 1.0 10.00 0.02 42.95) = 0.027% HG3 GLU- 60 - HG13 ILE 79 10.98 +/- 2.20 6.061% * 0.0740% (0.73 1.0 1.00 0.02 0.02) = 0.006% QB MET 18 - HG13 ILE 79 8.53 +/- 1.07 2.179% * 0.0960% (0.95 1.0 1.00 0.02 0.02) = 0.003% QB LYS+ 99 - HG13 ILE 79 19.61 +/- 5.67 1.705% * 0.0960% (0.95 1.0 1.00 0.02 0.02) = 0.002% HG3 MET 46 - HG13 ILE 79 11.44 +/- 1.69 1.097% * 0.0548% (0.54 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - HG13 ILE 79 10.51 +/- 1.23 1.267% * 0.0471% (0.47 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 19 - HG13 ILE 79 9.45 +/- 1.86 3.911% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB VAL 97 - HG13 ILE 79 20.82 +/- 4.38 0.306% * 0.0894% (0.89 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG13 ILE 79 19.25 +/- 3.90 0.280% * 0.0840% (0.83 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG13 ILE 79 22.48 +/- 7.20 0.418% * 0.0241% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 79 52.51 +/-14.32 0.039% * 0.0968% (0.96 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.906, support = 5.95, residual support = 209.7: O T QG2 ILE 79 - HG13 ILE 79 3.00 +/- 0.33 50.717% * 50.4483% (0.94 10.0 10.00 6.62 241.44) = 84.015% kept T QG2 ILE 9 - HG13 ILE 79 6.65 +/- 1.61 10.504% * 39.3328% (0.73 1.0 10.00 2.45 42.95) = 13.566% kept QD1 ILE 9 - HG13 ILE 79 6.12 +/- 1.81 16.723% * 2.5711% (0.62 1.0 1.00 1.54 42.95) = 1.412% kept QG2 THR 10 - HG13 ILE 79 8.02 +/- 1.04 3.950% * 7.0476% (0.66 1.0 1.00 3.99 44.68) = 0.914% kept T QD1 LEU 68 - HG13 ILE 79 5.75 +/- 1.47 11.095% * 0.1932% (0.36 1.0 10.00 0.02 0.02) = 0.070% T QD2 LEU 61 - HG13 ILE 79 10.15 +/- 1.79 2.334% * 0.2116% (0.40 1.0 10.00 0.02 0.02) = 0.016% HG LEU 71 - HG13 ILE 79 10.53 +/- 1.39 1.616% * 0.0514% (0.96 1.0 1.00 0.02 0.02) = 0.003% QG2 VAL 84 - HG13 ILE 79 11.73 +/- 1.23 0.946% * 0.0497% (0.93 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 39 - HG13 ILE 79 12.69 +/- 1.71 0.800% * 0.0412% (0.77 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - HG13 ILE 79 13.45 +/- 1.13 0.645% * 0.0374% (0.70 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HG13 ILE 79 13.41 +/- 1.66 0.669% * 0.0159% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.07 A, kept. Peak 88 (0.71, 1.28, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.892, support = 5.55, residual support = 207.4: O T QD1 ILE 79 - HG13 ILE 79 2.14 +/- 0.01 60.260% * 63.1701% (0.91 10.0 10.00 6.33 241.44) = 85.716% kept T QG2 VAL 73 - HG13 ILE 79 3.81 +/- 1.14 22.682% * 24.0773% (0.89 1.0 10.00 0.78 3.22) = 12.297% kept T QG2 ILE 48 - HG13 ILE 79 5.26 +/- 1.56 10.248% * 7.8903% (0.17 1.0 10.00 1.35 0.02) = 1.821% kept QG2 THR 10 - HG13 ILE 79 8.02 +/- 1.04 1.542% * 4.6860% (0.34 1.0 1.00 3.99 44.68) = 0.163% kept QD2 LEU 35 - HG13 ILE 79 7.53 +/- 2.54 3.517% * 0.0149% (0.21 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 57 - HG13 ILE 79 9.66 +/- 0.66 0.695% * 0.0632% (0.91 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HG13 ILE 79 10.45 +/- 0.72 0.542% * 0.0632% (0.91 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 82 - HG13 ILE 79 10.72 +/- 0.79 0.514% * 0.0351% (0.51 1.0 1.00 0.02 0.15) = 0.000% Distance limit 3.23 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 = 0.708, support = 6.03, residual support = 95.5: O T HB ILE 9 - HA ILE 9 2.84 +/- 0.23 45.424% * 68.8077% (0.79 10.0 10.00 6.16 106.78) = 82.467% kept T HB ILE 79 - HA ILE 9 4.63 +/- 1.54 22.230% * 28.2877% (0.33 1.0 10.00 5.59 42.95) = 16.592% kept QB MET 18 - HA ILE 9 4.65 +/- 0.83 14.191% * 2.4505% (0.22 1.0 1.00 2.56 36.38) = 0.918% kept HG3 MET 46 - HA ILE 9 8.80 +/- 2.32 7.206% * 0.0635% (0.73 1.0 1.00 0.02 0.34) = 0.012% HG2 PRO 17 - HA ILE 9 8.20 +/- 2.15 5.290% * 0.0235% (0.27 1.0 1.00 0.02 0.41) = 0.003% HB2 GLU- 19 - HA ILE 9 8.98 +/- 0.78 1.623% * 0.0617% (0.71 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 34 - HA ILE 9 10.73 +/- 2.60 1.461% * 0.0664% (0.76 1.0 1.00 0.02 0.02) = 0.003% HB3 MET 26 - HA ILE 9 13.20 +/- 2.73 0.644% * 0.0551% (0.63 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - HA ILE 9 12.60 +/- 2.05 0.593% * 0.0526% (0.60 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - HA ILE 9 18.52 +/- 6.12 0.884% * 0.0283% (0.33 1.0 1.00 0.02 0.02) = 0.001% QG MET 102 - HA ILE 9 21.74 +/- 7.11 0.220% * 0.0674% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA ILE 9 19.99 +/- 4.70 0.212% * 0.0121% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA ILE 9 52.19 +/-13.17 0.022% * 0.0235% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.519, support = 5.21, residual support = 101.5: O T HG12 ILE 9 - HA ILE 9 3.35 +/- 0.44 72.106% * 68.7337% (0.54 10.0 10.00 5.30 106.78) = 91.742% kept T HG12 ILE 79 - HA ILE 9 6.68 +/- 1.62 14.415% * 30.8841% (0.24 1.0 10.00 4.16 42.95) = 8.241% kept HB3 ARG+ 47 - HA ILE 9 10.36 +/- 1.96 3.253% * 0.0868% (0.69 1.0 1.00 0.02 0.02) = 0.005% HB2 LYS+ 21 - HA ILE 9 11.32 +/- 1.66 2.569% * 0.0836% (0.66 1.0 1.00 0.02 0.76) = 0.004% QG LYS+ 33 - HA ILE 9 12.76 +/- 2.23 1.986% * 0.0947% (0.75 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 58 - HA ILE 9 12.77 +/- 1.75 1.534% * 0.0922% (0.73 1.0 1.00 0.02 0.02) = 0.003% QD LYS+ 32 - HA ILE 9 11.29 +/- 3.03 4.136% * 0.0250% (0.20 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.88 A violated in 0 structures by 0.01 A, kept. Peak 93 (0.84, 5.53, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.754, support = 5.18, residual support = 92.0: O T QG2 ILE 9 - HA ILE 9 2.40 +/- 0.31 41.093% * 32.0989% (0.78 10.0 10.00 5.37 106.78) = 48.003% kept T QD1 ILE 9 - HA ILE 9 2.99 +/- 0.61 25.999% * 30.2296% (0.73 1.0 10.00 5.62 106.78) = 28.603% kept T QG2 ILE 79 - HA ILE 9 3.96 +/- 1.20 19.652% * 30.9777% (0.75 1.0 10.00 4.19 42.95) = 22.156% kept QG2 THR 10 - HA ILE 9 5.09 +/- 0.51 5.210% * 6.5075% (0.56 1.0 1.00 5.61 51.84) = 1.234% kept QG2 VAL 39 - HA ILE 9 9.01 +/- 1.97 0.951% * 0.0325% (0.78 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - HA ILE 9 9.49 +/- 2.32 1.014% * 0.0225% (0.54 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HA ILE 9 10.41 +/- 1.45 0.578% * 0.0316% (0.76 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 50 - HA ILE 9 9.82 +/- 1.54 1.418% * 0.0101% (0.24 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 7 - HA ILE 9 6.50 +/- 0.96 2.435% * 0.0051% (0.12 1.0 1.00 0.02 1.83) = 0.000% QD2 LEU 37 - HA ILE 9 10.95 +/- 2.21 0.602% * 0.0199% (0.48 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HA ILE 9 12.04 +/- 1.43 0.372% * 0.0316% (0.76 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 9 15.12 +/- 1.74 0.178% * 0.0274% (0.66 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HA ILE 9 11.67 +/- 2.02 0.498% * 0.0057% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.749, support = 4.96, residual support = 83.6: O T HG13 ILE 9 - HA ILE 9 3.33 +/- 0.79 60.262% * 42.1671% (0.79 10.0 10.00 5.38 106.78) = 74.567% kept T HG2 ARG+ 78 - HA ILE 9 7.58 +/- 2.21 14.280% * 41.8869% (0.78 1.0 10.00 3.52 3.21) = 17.552% kept T HG12 ILE 79 - HA ILE 9 6.68 +/- 1.62 16.920% * 15.8610% (0.30 1.0 10.00 4.16 42.95) = 7.875% kept QB ALA 13 - HA ILE 9 8.95 +/- 1.03 5.027% * 0.0189% (0.35 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 58 - HA ILE 9 12.77 +/- 1.75 1.629% * 0.0423% (0.79 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 58 - HA ILE 9 13.53 +/- 1.39 1.307% * 0.0144% (0.27 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 66 - HA ILE 9 17.50 +/- 1.82 0.576% * 0.0094% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.03 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 = 0.972, support = 6.49, residual support = 236.7: O T HB ILE 79 - HA ILE 79 2.96 +/- 0.06 64.134% * 87.1330% (0.98 10.0 10.00 6.63 241.44) = 97.696% kept T HB ILE 9 - HA ILE 79 7.02 +/- 2.07 12.188% * 8.5823% (0.44 1.0 10.00 0.44 42.95) = 1.829% kept HG3 GLN 49 - HA ILE 79 6.39 +/- 0.63 7.216% * 3.6383% (0.56 1.0 1.00 1.47 3.82) = 0.459% kept HG3 GLU- 60 - HA ILE 79 9.27 +/- 1.56 3.730% * 0.0757% (0.86 1.0 1.00 0.02 0.02) = 0.005% QB MET 18 - HA ILE 79 8.70 +/- 1.03 2.957% * 0.0826% (0.93 1.0 1.00 0.02 0.02) = 0.004% QB LYS+ 99 - HA ILE 79 19.15 +/- 5.27 1.303% * 0.0871% (0.98 1.0 1.00 0.02 0.02) = 0.002% HG3 MET 46 - HA ILE 79 10.53 +/- 1.24 1.860% * 0.0600% (0.68 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 19 - HA ILE 79 10.98 +/- 1.83 3.217% * 0.0194% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - HA ILE 79 12.06 +/- 1.20 1.078% * 0.0530% (0.60 1.0 1.00 0.02 0.02) = 0.001% HB VAL 97 - HA ILE 79 20.17 +/- 3.83 0.346% * 0.0729% (0.82 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA ILE 79 18.82 +/- 3.34 0.338% * 0.0667% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA ILE 79 11.76 +/- 1.33 1.196% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA ILE 79 22.21 +/- 6.81 0.386% * 0.0298% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA ILE 79 52.39 +/-13.77 0.052% * 0.0856% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.54 A, kept. Peak 97 (1.47, 4.85, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.848, support = 6.17, residual support = 218.6: O T HG12 ILE 79 - HA ILE 79 3.19 +/- 0.61 56.594% * 64.5027% (0.93 10.0 10.00 6.43 241.44) = 87.009% kept T HG2 ARG+ 78 - HA ILE 79 5.27 +/- 1.14 19.235% * 18.9587% (0.27 1.0 10.00 5.16 79.09) = 8.692% kept T HG13 ILE 9 - HA ILE 79 7.66 +/- 1.96 11.803% * 13.4942% (0.20 1.0 10.00 3.13 42.95) = 3.796% kept HB3 LYS+ 58 - HA ILE 79 6.87 +/- 0.54 7.100% * 2.9512% (0.96 1.0 1.00 0.89 0.02) = 0.499% kept HB2 LYS+ 21 - HA ILE 79 12.66 +/- 0.88 1.066% * 0.0570% (0.82 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 47 - HA ILE 79 9.28 +/- 1.03 3.255% * 0.0152% (0.22 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 33 - HA ILE 79 14.07 +/- 1.22 0.947% * 0.0210% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.847, support = 6.36, residual support = 213.0: O T QG2 ILE 79 - HA ILE 79 2.59 +/- 0.24 65.969% * 40.3285% (0.88 10.0 10.00 6.89 241.44) = 85.605% kept T QG2 ILE 9 - HA ILE 79 6.41 +/- 1.71 9.210% * 27.2743% (0.60 1.0 10.00 2.98 42.95) = 8.083% kept T QG2 THR 10 - HA ILE 79 6.54 +/- 1.17 5.911% * 30.3206% (0.67 1.0 10.00 3.61 44.68) = 5.767% kept QD1 ILE 9 - HA ILE 79 6.28 +/- 1.74 8.812% * 1.8934% (0.48 1.0 1.00 1.73 42.95) = 0.537% kept HG LEU 71 - HA ILE 79 11.03 +/- 1.49 1.284% * 0.0441% (0.97 1.0 1.00 0.02 0.02) = 0.002% QD2 LEU 61 - HA ILE 79 9.16 +/- 1.29 1.860% * 0.0255% (0.56 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 84 - HA ILE 79 10.49 +/- 0.89 1.138% * 0.0390% (0.86 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - HA ILE 79 7.60 +/- 1.29 3.907% * 0.0112% (0.25 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HA ILE 79 12.57 +/- 1.90 0.760% * 0.0291% (0.64 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - HA ILE 79 12.30 +/- 1.02 0.696% * 0.0255% (0.56 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HA ILE 79 14.20 +/- 1.43 0.453% * 0.0089% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.859, support = 6.07, residual support = 211.5: O T HG13 ILE 79 - HA ILE 79 2.98 +/- 0.43 52.637% * 56.8723% (0.88 10.0 10.00 6.43 241.44) = 86.164% kept HG LEU 50 - HA ILE 79 4.50 +/- 0.74 22.883% * 11.7951% (0.88 1.0 1.00 4.15 10.51) = 7.769% kept T QG2 THR 10 - HA ILE 79 6.54 +/- 1.17 6.808% * 30.4087% (0.47 1.0 10.00 3.61 44.68) = 5.959% kept HB3 LYS+ 58 - HA ILE 79 6.87 +/- 0.54 5.085% * 0.6623% (0.23 1.0 1.00 0.89 0.02) = 0.097% HG LEU 31 - HA ILE 79 8.41 +/- 1.93 3.262% * 0.0460% (0.72 1.0 1.00 0.02 0.30) = 0.004% HB3 LEU 31 - HA ILE 79 10.12 +/- 1.80 1.754% * 0.0359% (0.56 1.0 1.00 0.02 0.30) = 0.002% QG LYS+ 99 - HA ILE 79 19.50 +/- 5.10 0.990% * 0.0569% (0.88 1.0 1.00 0.02 0.02) = 0.002% HG12 ILE 48 - HA ILE 79 7.95 +/- 0.83 3.132% * 0.0098% (0.15 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 21 - HA ILE 79 11.42 +/- 0.68 1.017% * 0.0261% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 61 - HA ILE 79 10.87 +/- 1.47 1.414% * 0.0158% (0.25 1.0 1.00 0.02 0.02) = 0.001% QB ALA 116 - HA ILE 79 47.92 +/-12.76 0.355% * 0.0600% (0.93 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 92 - HA ILE 79 16.39 +/- 3.75 0.664% * 0.0111% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.31 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 = 0.957, support = 6.41, residual support = 233.6: T QD1 ILE 79 - HA ILE 79 2.42 +/- 0.65 65.689% * 72.7646% (0.98 10.00 6.54 241.44) = 96.120% kept T QG2 THR 10 - HA ILE 79 6.54 +/- 1.17 6.478% * 25.2648% (0.34 10.00 3.61 44.68) = 3.291% kept QG2 VAL 73 - HA ILE 79 5.40 +/- 1.03 16.315% * 1.7663% (0.97 1.00 0.49 3.22) = 0.579% kept QD1 LEU 57 - HA ILE 79 7.66 +/- 0.38 3.531% * 0.0728% (0.98 1.00 0.02 0.02) = 0.005% QG1 VAL 82 - HA ILE 79 8.87 +/- 0.75 2.113% * 0.0475% (0.64 1.00 0.02 0.15) = 0.002% QD2 LEU 35 - HA ILE 79 8.36 +/- 2.51 5.203% * 0.0113% (0.15 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HA ILE 79 12.68 +/- 0.68 0.672% * 0.0728% (0.98 1.00 0.02 0.02) = 0.001% Distance limit 4.84 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 = 223.0: O T HB ILE 48 - HA ILE 48 2.96 +/- 0.10 94.571% * 99.6618% (0.81 10.0 10.00 5.44 222.98) = 99.995% kept HB2 GLU- 36 - HA ILE 48 9.95 +/- 1.72 3.749% * 0.0724% (0.59 1.0 1.00 0.02 0.02) = 0.003% T QG GLU- 101 - HA ILE 48 19.68 +/- 4.73 0.739% * 0.2361% (0.19 1.0 10.00 0.02 0.02) = 0.002% QG GLU- 98 - HA ILE 48 15.86 +/- 3.24 0.940% * 0.0298% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.909, support = 5.36, residual support = 213.5: O T HG12 ILE 48 - HA ILE 48 3.35 +/- 0.33 49.059% * 86.8944% (0.93 10.0 10.00 5.44 222.98) = 95.584% kept QG2 THR 10 - HA ILE 48 5.01 +/- 1.43 22.521% * 7.6741% (0.40 1.0 1.00 4.14 9.79) = 3.875% kept HB3 LEU 31 - HA ILE 48 8.38 +/- 1.66 7.562% * 1.5816% (0.81 1.0 1.00 0.42 0.55) = 0.268% kept HG13 ILE 79 - HA ILE 48 6.69 +/- 1.22 9.046% * 1.0130% (0.47 1.0 1.00 0.46 0.02) = 0.205% kept T QG LYS+ 92 - HA ILE 48 14.10 +/- 3.12 1.445% * 0.8826% (0.95 1.0 10.00 0.02 0.02) = 0.029% T QG LYS+ 21 - HA ILE 48 13.22 +/- 1.72 1.080% * 0.8517% (0.91 1.0 10.00 0.02 0.02) = 0.021% T HB3 LYS+ 21 - HA ILE 48 14.41 +/- 1.89 0.792% * 0.5825% (0.62 1.0 10.00 0.02 0.02) = 0.010% T QG LYS+ 99 - HA ILE 48 17.67 +/- 3.67 0.463% * 0.4383% (0.47 1.0 10.00 0.02 0.02) = 0.005% HB3 LYS+ 58 - HA ILE 48 9.35 +/- 0.91 2.561% * 0.0309% (0.33 1.0 1.00 0.02 0.14) = 0.002% HG2 LYS+ 20 - HA ILE 48 9.61 +/- 2.47 5.241% * 0.0139% (0.15 1.0 1.00 0.02 0.02) = 0.002% QB ALA 116 - HA ILE 48 46.66 +/-11.82 0.230% * 0.0370% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.34 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 = 0.904, support = 6.59, residual support = 220.1: T QD1 ILE 48 - HA ILE 48 1.90 +/- 0.38 72.590% * 95.3716% (0.91 10.00 6.62 222.98) = 98.653% kept QG2 THR 10 - HA ILE 48 5.01 +/- 1.43 21.088% * 4.4591% (0.21 1.00 4.14 9.79) = 1.340% kept QD1 LEU 31 - HA ILE 48 5.07 +/- 1.48 5.381% * 0.0842% (0.81 1.00 0.02 0.55) = 0.006% QG1 VAL 4 - HA ILE 48 11.94 +/- 1.35 0.512% * 0.0571% (0.55 1.00 0.02 0.02) = 0.000% QB ALA 24 - HA ILE 48 11.89 +/- 0.97 0.429% * 0.0280% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.703, support = 5.33, residual support = 204.1: O T HG13 ILE 48 - HA ILE 48 3.24 +/- 0.42 64.383% * 81.4890% (0.70 10.0 10.00 5.44 222.98) = 91.139% kept QG2 THR 10 - HA ILE 48 5.01 +/- 1.43 29.231% * 17.4064% (0.72 1.0 1.00 4.14 9.79) = 8.839% kept T HG2 ARG+ 74 - HA ILE 48 14.40 +/- 1.71 1.027% * 0.7260% (0.62 1.0 10.00 0.02 0.02) = 0.013% QG2 THR 42 - HA ILE 48 11.29 +/- 1.92 2.576% * 0.1006% (0.87 1.0 1.00 0.02 0.02) = 0.005% HB3 LEU 57 - HA ILE 48 10.02 +/- 0.77 2.569% * 0.0973% (0.84 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 111 - HA ILE 48 35.61 +/- 9.11 0.126% * 0.0771% (0.66 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HA ILE 48 55.63 +/-13.29 0.088% * 0.1036% (0.89 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.83 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 = 0.946, support = 6.1, residual support = 215.9: O T QG2 ILE 48 - HA ILE 48 2.58 +/- 0.16 64.119% * 90.1695% (0.96 10.0 10.00 6.17 222.98) = 96.659% kept QG2 THR 10 - HA ILE 48 5.01 +/- 1.43 23.023% * 7.9488% (0.41 1.0 1.00 4.14 9.79) = 3.060% kept QD1 LEU 61 - HA ILE 48 6.17 +/- 1.50 9.209% * 1.7932% (0.70 1.0 1.00 0.55 29.74) = 0.276% kept QD2 LEU 35 - HA ILE 48 7.63 +/- 2.21 3.649% * 0.0886% (0.95 1.0 1.00 0.02 0.02) = 0.005% Distance limit 3.22 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 = 0.704, support = 6.69, residual support = 214.2: T QD1 ILE 48 - QG2 ILE 48 2.74 +/- 0.45 43.252% * 78.1168% (0.73 10.00 6.80 222.98) = 95.897% kept T QG2 THR 10 - QG2 ILE 48 6.13 +/- 1.15 6.526% * 21.6758% (0.20 10.00 4.13 9.79) = 4.015% kept QD1 LEU 31 - QG2 ILE 48 3.08 +/- 1.59 45.348% * 0.0609% (0.57 1.00 0.02 0.55) = 0.078% QG1 VAL 4 - QG2 ILE 48 9.03 +/- 1.45 2.460% * 0.0899% (0.84 1.00 0.02 0.02) = 0.006% QB ALA 24 - QG2 ILE 48 8.27 +/- 1.24 2.414% * 0.0566% (0.53 1.00 0.02 0.02) = 0.004% Distance limit 2.48 A violated in 0 structures by 0.31 A, kept. Peak 112 (1.19, 0.74, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.972, support = 5.45, residual support = 203.6: O HG13 ILE 48 - QG2 ILE 48 2.23 +/- 0.26 83.775% * 58.2037% (1.00 10.0 1.00 5.58 222.98) = 90.891% kept T QG2 THR 10 - QG2 ILE 48 6.13 +/- 1.15 11.731% * 41.6437% (0.71 1.0 10.00 4.13 9.79) = 9.107% kept QG2 THR 42 - QG2 ILE 48 10.71 +/- 1.57 1.074% * 0.0538% (0.92 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 57 - QG2 ILE 48 8.57 +/- 0.78 1.744% * 0.0219% (0.38 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 74 - QG2 ILE 48 10.48 +/- 1.84 1.273% * 0.0115% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - QG2 ILE 48 46.73 +/-11.58 0.219% * 0.0523% (0.90 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - QG2 ILE 48 30.03 +/- 8.02 0.183% * 0.0130% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.887, support = 5.08, residual support = 188.6: O HG12 ILE 48 - QG2 ILE 48 2.87 +/- 0.32 51.351% * 55.5068% (0.97 10.0 1.00 5.58 222.98) = 84.323% kept T HG13 ILE 79 - QG2 ILE 48 5.26 +/- 1.56 16.553% * 18.8880% (0.49 1.0 10.00 1.35 0.02) = 9.249% kept T QG2 THR 10 - QG2 ILE 48 6.13 +/- 1.15 8.525% * 23.6957% (0.41 1.0 10.00 4.13 9.79) = 5.976% kept HB3 LEU 31 - QG2 ILE 48 5.73 +/- 1.70 11.597% * 0.9598% (0.84 1.0 1.00 0.40 0.55) = 0.329% kept HB3 LYS+ 58 - QG2 ILE 48 6.72 +/- 1.07 5.271% * 0.7413% (0.34 1.0 1.00 0.75 0.14) = 0.116% kept QG LYS+ 21 - QG2 ILE 48 10.53 +/- 1.73 1.245% * 0.0544% (0.95 1.0 1.00 0.02 0.02) = 0.002% QG LYS+ 92 - QG2 ILE 48 12.95 +/- 2.97 1.111% * 0.0564% (0.98 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 21 - QG2 ILE 48 11.69 +/- 1.80 0.897% * 0.0372% (0.65 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 20 - QG2 ILE 48 8.82 +/- 2.12 2.813% * 0.0089% (0.15 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 99 - QG2 ILE 48 15.52 +/- 3.14 0.470% * 0.0280% (0.49 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QG2 ILE 48 39.25 +/-10.37 0.167% * 0.0236% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 5.58, residual support = 223.0: O T HB ILE 48 - QG2 ILE 48 2.11 +/- 0.01 72.234% * 99.6756% (0.99 10.0 10.00 5.58 222.98) = 99.990% kept HB2 MET 26 - QG2 ILE 48 7.53 +/- 2.07 14.346% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.004% HG LEU 68 - QG2 ILE 48 5.47 +/- 1.59 6.111% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.002% HB2 LEU 68 - QG2 ILE 48 6.54 +/- 1.69 4.055% * 0.0310% (0.31 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 36 - QG2 ILE 48 9.44 +/- 1.20 0.950% * 0.0872% (0.87 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 98 - QG2 ILE 48 13.89 +/- 2.88 0.420% * 0.0490% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QG2 ILE 48 10.61 +/- 1.57 0.747% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - QG2 ILE 48 12.66 +/- 1.57 0.378% * 0.0310% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QG2 ILE 48 17.22 +/- 3.88 0.263% * 0.0413% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - QG2 ILE 48 11.47 +/- 1.56 0.497% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 6.17, residual support = 223.0: O T HA ILE 48 - QG2 ILE 48 2.58 +/- 0.16 96.450% * 99.8237% (1.00 10.0 10.00 6.17 222.98) = 99.997% kept HA GLU- 19 - QG2 ILE 48 10.76 +/- 1.48 1.688% * 0.0963% (0.97 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 6 - QG2 ILE 48 10.26 +/- 1.49 1.862% * 0.0799% (0.80 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.24 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 = 0.729, support = 6.01, residual support = 179.8: O T HG13 ILE 79 - QG2 ILE 79 3.00 +/- 0.33 25.977% * 45.4544% (0.85 10.0 10.00 6.62 241.44) = 69.691% kept T QG2 THR 10 - QG2 ILE 79 4.62 +/- 1.00 12.794% * 24.3037% (0.45 1.0 10.00 5.18 44.68) = 18.352% kept HG LEU 50 - QG2 ILE 79 5.44 +/- 0.83 6.756% * 11.4088% (0.85 1.0 1.00 5.02 10.51) = 4.549% kept T QG2 THR 10 - QG2 ILE 9 4.48 +/- 0.92 11.309% * 4.7513% (0.09 1.0 10.00 4.33 51.84) = 3.171% kept T HG13 ILE 79 - QG2 ILE 9 6.65 +/- 1.61 5.390% * 8.8863% (0.17 1.0 10.00 2.45 42.95) = 2.827% kept HG LEU 31 - QG2 ILE 79 5.24 +/- 1.74 7.627% * 1.7445% (0.69 1.0 1.00 0.95 0.30) = 0.785% kept HB3 LEU 31 - QG2 ILE 79 6.65 +/- 1.66 4.101% * 1.8671% (0.54 1.0 1.00 1.30 0.30) = 0.452% kept T HB3 LYS+ 58 - QG2 ILE 79 7.58 +/- 1.04 2.100% * 1.1513% (0.22 1.0 10.00 0.19 0.02) = 0.143% kept T HB3 LEU 61 - QG2 ILE 79 8.58 +/- 1.41 1.682% * 0.1264% (0.24 1.0 10.00 0.02 0.02) = 0.013% T HG LEU 50 - QG2 ILE 9 9.50 +/- 1.65 1.091% * 0.0889% (0.17 1.0 10.00 0.02 0.02) = 0.006% HG12 ILE 48 - QG2 ILE 79 5.01 +/- 1.10 8.798% * 0.0078% (0.15 1.0 1.00 0.02 0.02) = 0.004% QG LYS+ 21 - QG2 ILE 79 8.49 +/- 0.90 1.241% * 0.0208% (0.39 1.0 1.00 0.02 0.02) = 0.002% HG LEU 31 - QG2 ILE 9 8.41 +/- 2.73 2.750% * 0.0072% (0.13 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 99 - QG2 ILE 79 15.41 +/- 4.07 0.414% * 0.0455% (0.85 1.0 1.00 0.02 0.02) = 0.001% T HB3 LYS+ 58 - QG2 ILE 9 11.52 +/- 2.17 0.742% * 0.0233% (0.04 1.0 10.00 0.02 0.02) = 0.001% T HB3 LEU 61 - QG2 ILE 9 11.91 +/- 1.77 0.582% * 0.0247% (0.05 1.0 10.00 0.02 0.02) = 0.001% HB3 LEU 31 - QG2 ILE 9 9.44 +/- 2.67 1.426% * 0.0056% (0.10 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QG2 ILE 79 39.28 +/-10.09 0.100% * 0.0479% (0.89 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 48 - QG2 ILE 9 8.15 +/- 2.13 2.901% * 0.0015% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - QG2 ILE 79 13.12 +/- 2.71 0.451% * 0.0089% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - QG2 ILE 9 9.40 +/- 1.45 0.959% * 0.0041% (0.08 1.0 1.00 0.02 0.76) = 0.000% QG LYS+ 99 - QG2 ILE 9 15.75 +/- 4.72 0.352% * 0.0089% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - QG2 ILE 9 13.65 +/- 3.26 0.423% * 0.0017% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QG2 ILE 9 40.15 +/- 9.85 0.037% * 0.0094% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.593, support = 2.31, residual support = 19.0: O T HA2 GLY 25 - HA1 GLY 25 1.75 +/- 0.00 94.544% * 97.0068% (0.59 10.0 10.00 2.31 18.99) = 99.822% kept HA ALA 24 - HA1 GLY 25 4.56 +/- 0.18 5.456% * 2.9932% (0.09 1.0 1.00 3.86 26.43) = 0.178% kept Distance limit 2.82 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 = 19.0: O T HA1 GLY 25 - HA2 GLY 25 1.75 +/- 0.00 99.789% * 99.7088% (0.59 10.0 10.00 2.31 18.99) = 100.000% kept HB2 SER 45 - HA2 GLY 25 22.53 +/- 1.64 0.051% * 0.0896% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA2 GLY 25 34.47 +/-10.67 0.041% * 0.0606% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HA2 GLY 25 70.40 +/-18.68 0.037% * 0.0566% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HA2 GLY 25 34.80 +/-10.23 0.034% * 0.0566% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 40 - HA2 GLY 25 23.33 +/- 1.89 0.047% * 0.0278% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.84 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 = 3.22, residual support = 26.3: O T HA2 GLY 59 - HA1 GLY 59 1.75 +/- 0.00 99.861% * 99.9191% (0.85 10.0 10.00 3.22 26.26) = 100.000% kept HA VAL 43 - HA1 GLY 59 16.46 +/- 1.69 0.139% * 0.0809% (0.68 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.65 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 = 0.853, support = 3.26, residual support = 26.8: O T HA1 GLY 59 - HA2 GLY 59 1.75 +/- 0.00 93.906% * 85.9262% (0.86 10.0 10.00 3.22 26.26) = 99.259% kept HA LYS+ 58 - HA2 GLY 59 4.87 +/- 0.16 4.413% * 13.6194% (0.32 1.0 1.00 8.58 99.01) = 0.739% kept HA GLN 56 - HA2 GLY 59 9.36 +/- 0.35 0.626% * 0.0881% (0.88 1.0 1.00 0.02 0.12) = 0.001% HA ASP- 70 - HA2 GLY 59 11.02 +/- 2.43 0.575% * 0.0777% (0.78 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 30 - HA2 GLY 59 16.75 +/- 2.10 0.129% * 0.0711% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HA2 GLY 59 19.28 +/- 1.94 0.079% * 0.0602% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HA2 GLY 59 49.75 +/-14.18 0.089% * 0.0453% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - HA2 GLY 59 27.11 +/- 7.85 0.071% * 0.0349% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - HA2 GLY 59 34.94 +/-10.91 0.075% * 0.0318% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HA2 GLY 59 41.87 +/-12.41 0.037% * 0.0453% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 2.12, residual support = 21.5: O T HA1 GLY 72 - HA2 GLY 72 1.75 +/- 0.00 98.738% * 99.7600% (0.59 10.0 10.00 2.12 21.47) = 99.999% kept HA ARG+ 115 - HA2 GLY 72 56.55 +/-17.67 0.889% * 0.0944% (0.56 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 119 - HA2 GLY 72 67.41 +/-18.51 0.081% * 0.0685% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 34 - HA2 GLY 72 18.17 +/- 1.71 0.102% * 0.0374% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA VAL 84 - HA2 GLY 72 19.36 +/- 2.53 0.090% * 0.0222% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 98 - HA2 GLY 72 23.93 +/- 6.10 0.098% * 0.0175% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 = 2.12, residual support = 21.5: O T HA2 GLY 72 - HA1 GLY 72 1.75 +/- 0.00 100.000% *100.0000% (0.57 10.0 10.00 2.12 21.47) = 100.000% kept Distance limit 2.81 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 = 2.5, residual support = 20.9: O T HA2 GLY 76 - HA1 GLY 76 1.75 +/- 0.00 99.497% * 98.5471% (0.97 10.0 10.00 2.50 20.91) = 99.999% kept T QA GLY 86 - HA1 GLY 76 24.55 +/- 0.89 0.037% * 0.9281% (0.92 1.0 10.00 0.02 0.02) = 0.000% HD3 PRO 23 - HA1 GLY 76 13.68 +/- 0.65 0.215% * 0.0996% (0.98 1.0 1.00 0.02 0.02) = 0.000% T QA GLY 87 - HA1 GLY 76 23.73 +/- 1.92 0.043% * 0.3103% (0.31 1.0 10.00 0.02 0.02) = 0.000% HB3 SER 27 - HA1 GLY 76 20.04 +/- 0.84 0.068% * 0.0650% (0.64 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HA1 GLY 76 20.33 +/- 1.53 0.068% * 0.0343% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA1 GLY 76 20.15 +/- 2.11 0.073% * 0.0155% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 0.981, support = 2.51, residual support = 21.1: O T HA1 GLY 76 - HA2 GLY 76 1.75 +/- 0.00 75.710% * 86.9604% (0.98 10.0 10.00 2.50 20.91) = 99.207% kept HA THR 85 - QA GLY 86 4.32 +/- 0.04 5.071% * 8.5548% (0.57 1.0 1.00 3.38 44.67) = 0.654% kept HB THR 85 - QA GLY 86 5.18 +/- 0.10 2.938% * 3.0722% (0.23 1.0 1.00 2.97 44.67) = 0.136% kept HA LYS+ 92 - QA GLY 86 10.28 +/- 3.04 1.125% * 0.0417% (0.47 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 92 - QA GLY 87 8.38 +/- 3.36 5.386% * 0.0071% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA THR 85 - QA GLY 87 5.16 +/- 0.49 3.280% * 0.0086% (0.10 1.0 1.00 0.02 6.83) = 0.000% HA LYS+ 99 - HA2 GLY 76 26.98 +/- 7.63 0.287% * 0.0603% (0.68 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 76 - QA GLY 86 24.55 +/- 0.89 0.028% * 0.6014% (0.68 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - QA GLY 86 14.93 +/- 5.11 0.375% * 0.0417% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - HA2 GLY 76 15.89 +/- 0.86 0.105% * 0.0875% (0.99 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 89 - QA GLY 86 8.20 +/- 0.85 0.877% * 0.0094% (0.11 1.0 1.00 0.02 0.28) = 0.000% HA LYS+ 99 - QA GLY 87 14.87 +/- 5.17 1.031% * 0.0071% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - HA2 GLY 76 17.21 +/- 0.93 0.082% * 0.0603% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - QA GLY 87 6.81 +/- 0.18 1.300% * 0.0035% (0.04 1.0 1.00 0.02 6.83) = 0.000% T HA1 GLY 76 - QA GLY 87 23.73 +/- 1.92 0.032% * 0.1018% (0.12 1.0 10.00 0.02 0.02) = 0.000% HA GLU- 3 - HA2 GLY 76 12.25 +/- 0.92 0.236% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 89 - QA GLY 87 6.67 +/- 0.57 1.507% * 0.0016% (0.02 1.0 1.00 0.02 1.49) = 0.000% HA LYS+ 92 - HA2 GLY 76 25.48 +/- 3.93 0.032% * 0.0603% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA LEU 37 - QA GLY 86 13.35 +/- 1.50 0.197% * 0.0094% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HA2 GLY 76 26.92 +/- 1.24 0.021% * 0.0733% (0.83 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QA GLY 86 28.72 +/- 1.33 0.018% * 0.0605% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HA2 GLY 76 26.10 +/- 1.45 0.024% * 0.0299% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HA2 GLY 76 61.28 +/-17.60 0.033% * 0.0195% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA LEU 37 - HA2 GLY 76 21.54 +/- 1.60 0.043% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QA GLY 86 31.16 +/- 1.41 0.014% * 0.0417% (0.47 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 89 - HA2 GLY 76 23.53 +/- 2.09 0.034% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA LEU 37 - QA GLY 87 15.44 +/- 1.64 0.125% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QA GLY 87 28.60 +/- 2.27 0.019% * 0.0102% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 3 - QA GLY 86 27.96 +/- 1.08 0.019% * 0.0094% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QA GLY 87 30.98 +/- 2.31 0.015% * 0.0071% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QA GLY 86 47.65 +/-10.89 0.007% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 3 - QA GLY 87 27.62 +/- 2.11 0.021% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QA GLY 87 47.43 +/-10.97 0.008% * 0.0023% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 = 3.18, residual support = 27.4: O T HA2 GLY 40 - HA1 GLY 40 1.75 +/- 0.00 99.977% * 99.9330% (0.94 10.0 10.00 3.18 27.44) = 100.000% kept HA2 GLY 53 - HA1 GLY 40 28.98 +/- 1.21 0.023% * 0.0670% (0.63 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.62 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 = 3.18, residual support = 27.4: O T HA1 GLY 40 - HA2 GLY 40 1.75 +/- 0.00 99.389% * 99.7708% (1.00 10.0 10.00 3.18 27.44) = 100.000% kept HB2 SER 45 - HA2 GLY 40 11.31 +/- 1.01 0.399% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 23 - HA2 GLY 40 16.87 +/- 1.26 0.120% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA2 GLY 40 29.59 +/- 9.47 0.049% * 0.0833% (0.83 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 25 - HA2 GLY 40 23.52 +/- 1.29 0.043% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 2.6, residual support = 20.9: O T HA1 GLY 64 - HA2 GLY 64 1.75 +/- 0.00 92.830% * 99.6363% (0.91 10.0 10.00 2.60 20.88) = 99.998% kept QB SER 95 - HA2 GLY 64 15.70 +/- 7.54 5.885% * 0.0174% (0.16 1.0 1.00 0.02 0.11) = 0.001% HA LEU 31 - HA2 GLY 64 8.23 +/- 0.45 0.925% * 0.0485% (0.44 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HA2 GLY 64 23.36 +/- 5.32 0.102% * 0.0943% (0.86 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HA2 GLY 64 22.48 +/- 2.08 0.047% * 0.0894% (0.81 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HA2 GLY 64 42.78 +/-11.57 0.036% * 0.0832% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HA2 GLY 64 17.67 +/- 1.59 0.098% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HA2 GLY 64 18.86 +/- 1.07 0.077% * 0.0135% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.04 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 = 2.6, residual support = 20.9: O T HA2 GLY 64 - HA1 GLY 64 1.75 +/- 0.00 100.000% *100.0000% (0.91 10.0 10.00 2.60 20.88) = 100.000% kept Distance limit 2.97 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 99.977% * 99.3850% (0.72 10.0 10.00 2.00 15.44) = 100.000% kept T HA2 GLY 40 - HA1 GLY 53 29.00 +/- 1.36 0.023% * 0.6150% (0.45 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.68 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 98.265% * 99.5040% (0.67 10.0 10.00 2.00 15.44) = 99.999% kept HA VAL 114 - HA2 GLY 53 56.14 +/-18.93 0.440% * 0.0863% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA VAL 97 - HA2 GLY 40 19.41 +/- 7.62 1.140% * 0.0252% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA VAL 97 - HA2 GLY 53 26.43 +/- 6.37 0.101% * 0.0935% (0.63 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 53 - HA2 GLY 40 29.00 +/- 1.36 0.022% * 0.2678% (0.18 1.0 10.00 0.02 0.02) = 0.000% HA VAL 114 - HA2 GLY 40 49.37 +/-13.21 0.030% * 0.0232% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 9.19: O T HA1 GLY 108 - HA2 GLY 108 1.75 +/- 0.00 99.130% * 99.3391% (0.82 10.0 10.00 2.00 9.19) = 99.999% kept HA VAL 39 - HA2 GLY 108 34.91 +/-10.47 0.162% * 0.0919% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA2 GLY 108 39.01 +/-11.68 0.118% * 0.0993% (0.82 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HA2 GLY 108 25.95 +/- 7.03 0.117% * 0.0864% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA2 GLY 108 34.18 +/- 9.87 0.184% * 0.0485% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HA2 GLY 108 33.79 +/-10.26 0.087% * 0.0864% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HA2 GLY 108 37.94 +/-11.07 0.047% * 0.0961% (0.79 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA2 GLY 108 35.13 +/-10.06 0.078% * 0.0409% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA2 GLY 108 33.05 +/- 8.61 0.032% * 0.0961% (0.79 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HA2 GLY 108 38.20 +/-11.04 0.045% * 0.0154% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 9.19: O T HA2 GLY 108 - HA1 GLY 108 1.75 +/- 0.00 99.922% * 99.9691% (0.82 10.0 10.00 2.00 9.19) = 100.000% kept HA LEU 31 - HA1 GLY 108 35.63 +/-10.38 0.078% * 0.0309% (0.25 1.0 1.00 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 = 3.58, residual support = 50.5: O T HB2 SER 27 - HA SER 27 2.35 +/- 0.05 97.386% * 99.5923% (0.84 10.0 10.00 3.58 50.53) = 99.998% kept HB THR 62 - HA SER 27 11.84 +/- 1.58 1.179% * 0.0789% (0.67 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 109 - HA SER 27 38.39 +/-11.91 0.451% * 0.1146% (0.97 1.0 1.00 0.02 0.02) = 0.001% HA LEU 35 - HA SER 27 12.86 +/- 0.93 0.636% * 0.0604% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - HA SER 27 17.29 +/- 1.08 0.254% * 0.0431% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HA SER 27 43.85 +/-12.26 0.094% * 0.1108% (0.94 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.02 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 = 0.971, support = 4.28, residual support = 50.4: O T HB3 SER 27 - HA SER 27 3.00 +/- 0.04 90.308% * 95.6083% (0.97 10.0 10.00 4.29 50.53) = 99.690% kept HD3 PRO 23 - HA SER 27 7.37 +/- 0.48 6.386% * 4.1710% (0.71 1.0 1.00 1.20 0.15) = 0.308% kept HA LYS+ 33 - HA SER 27 10.69 +/- 0.41 2.034% * 0.0503% (0.51 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 76 - HA SER 27 17.85 +/- 0.88 0.441% * 0.0731% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA SER 27 17.19 +/- 0.81 0.495% * 0.0580% (0.59 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HA SER 27 19.57 +/- 1.09 0.336% * 0.0393% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.67 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 = 56.9: O T HB2 SER 45 - HA SER 45 2.89 +/- 0.17 88.569% * 99.4880% (0.99 10.0 10.00 3.00 56.89) = 99.995% kept T HB2 SER 45 - HA TYR 100 18.45 +/- 5.87 1.141% * 0.1752% (0.17 1.0 10.00 0.02 0.02) = 0.002% HA1 GLY 40 - HA SER 45 12.40 +/- 1.54 1.577% * 0.0523% (0.52 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 40 - HA TYR 100 19.52 +/- 8.21 6.585% * 0.0092% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB THR 106 - HA SER 45 28.20 +/- 8.27 0.278% * 0.0863% (0.86 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 25 - HA SER 45 20.65 +/- 1.62 0.273% * 0.0863% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA TYR 100 18.34 +/- 2.73 0.636% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HA SER 45 28.20 +/- 7.92 0.248% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HA TYR 100 18.29 +/- 2.24 0.482% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 25 - HA TYR 100 27.46 +/- 5.71 0.168% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HA SER 45 64.63 +/-14.24 0.022% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HA TYR 100 58.39 +/- 9.13 0.020% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 3.25, residual support = 56.9: O T HB3 SER 45 - HA SER 45 2.59 +/- 0.23 86.400% * 97.8659% (0.99 10.0 10.00 3.25 56.89) = 99.972% kept T HB THR 41 - HA SER 45 10.46 +/- 1.20 1.531% * 0.7107% (0.72 1.0 10.00 0.02 1.62) = 0.013% T HA VAL 38 - HA SER 45 14.24 +/- 2.02 1.161% * 0.5541% (0.56 1.0 10.00 0.02 0.02) = 0.008% HA LYS+ 33 - HA SER 45 9.41 +/- 2.28 2.981% * 0.0633% (0.64 1.0 1.00 0.02 0.02) = 0.002% T HB3 SER 45 - HA TYR 100 18.51 +/- 5.84 0.740% * 0.1723% (0.17 1.0 10.00 0.02 0.02) = 0.002% QB SER 95 - HA SER 45 14.59 +/- 4.99 1.328% * 0.0711% (0.72 1.0 1.00 0.02 0.02) = 0.001% T HA VAL 38 - HA TYR 100 20.29 +/- 7.63 0.645% * 0.0976% (0.10 1.0 10.00 0.02 0.02) = 0.001% HA VAL 39 - HA SER 45 13.12 +/- 1.41 0.779% * 0.0784% (0.79 1.0 1.00 0.02 0.02) = 0.001% HA LEU 68 - HA SER 45 17.06 +/- 1.34 0.356% * 0.0979% (0.99 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA SER 45 20.09 +/- 2.19 0.226% * 0.0959% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HA TYR 100 19.98 +/- 7.49 1.074% * 0.0138% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HA TYR 100 12.51 +/- 1.41 0.887% * 0.0125% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA SER 45 33.14 +/- 8.77 0.108% * 0.0926% (0.94 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HA TYR 100 19.39 +/- 6.98 0.749% * 0.0125% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA TYR 100 19.98 +/- 6.54 0.619% * 0.0111% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HA TYR 100 24.94 +/- 5.46 0.149% * 0.0172% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA TYR 100 24.14 +/- 3.01 0.148% * 0.0163% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA TYR 100 27.46 +/- 5.47 0.119% * 0.0169% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.759, support = 3.01, residual support = 49.8: O T HB2 SER 67 - HA SER 67 2.55 +/- 0.24 70.878% * 79.1873% (0.77 10.0 10.00 3.00 49.29) = 96.616% kept HA LYS+ 66 - HA SER 67 4.44 +/- 0.13 14.169% * 10.3239% (0.52 1.0 1.00 3.81 80.43) = 2.518% kept HA ALA 65 - HA SER 67 6.45 +/- 0.51 5.406% * 4.7324% (0.80 1.0 1.00 1.14 1.97) = 0.440% kept HA LYS+ 69 - HA SER 67 6.55 +/- 0.17 4.377% * 5.5978% (0.46 1.0 1.00 2.36 33.02) = 0.422% kept HA ASN 29 - HA SER 67 9.98 +/- 0.94 1.513% * 0.0608% (0.59 1.0 1.00 0.02 0.02) = 0.002% HA VAL 4 - HA SER 67 9.17 +/- 0.50 1.611% * 0.0474% (0.46 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 58 - HA SER 67 13.74 +/- 3.76 1.274% * 0.0209% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 75 - HA SER 67 12.51 +/- 0.77 0.665% * 0.0166% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HA SER 67 42.26 +/-12.71 0.106% * 0.0129% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 3.52, residual support = 48.8: O T HB3 SER 67 - HA SER 67 2.70 +/- 0.21 77.341% * 78.3893% (0.81 10.0 10.00 3.39 49.29) = 93.696% kept HA LEU 68 - HA SER 67 4.34 +/- 0.04 19.348% * 21.0724% (0.79 1.0 1.00 5.48 41.87) = 6.301% kept QB SER 95 - HA SER 67 19.20 +/- 6.64 1.248% * 0.0655% (0.68 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - HA SER 67 37.85 +/-11.60 0.454% * 0.0777% (0.80 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - HA SER 67 13.68 +/- 1.02 0.632% * 0.0412% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA SER 67 20.18 +/- 1.85 0.200% * 0.0768% (0.79 1.0 1.00 0.02 0.02) = 0.000% T HD2 PRO 17 - HA SER 67 23.05 +/- 1.74 0.142% * 0.1061% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB THR 41 - HA SER 67 20.68 +/- 2.35 0.217% * 0.0655% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HA SER 67 21.03 +/- 1.82 0.189% * 0.0703% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA SER 67 19.25 +/- 1.17 0.229% * 0.0351% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.18 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 = 1.74, residual support = 5.37: O QB SER 103 - HA SER 103 2.32 +/- 0.14 47.694% * 62.1374% (0.52 10.0 2.00 4.71) = 64.474% kept O QB SER 113 - HA SER 113 2.38 +/- 0.15 43.954% * 37.1437% (0.48 10.0 1.28 6.56) = 35.518% kept HD2 PRO 17 - HA SER 103 27.10 +/- 9.65 5.265% * 0.0616% (0.51 1.0 0.02 0.02) = 0.007% QB SER 103 - HA TYR 107 11.68 +/- 1.63 0.517% * 0.0243% (0.20 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA TYR 107 33.02 +/- 9.37 0.506% * 0.0230% (0.19 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 103 25.63 +/- 6.43 0.151% * 0.0588% (0.49 1.0 0.02 0.02) = 0.000% QB SER 95 - HA SER 103 16.38 +/- 4.18 0.453% * 0.0192% (0.16 1.0 0.02 0.02) = 0.000% QB SER 103 - HA SER 113 27.53 +/- 4.09 0.055% * 0.0898% (0.75 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA SER 103 25.19 +/- 6.82 0.209% * 0.0192% (0.16 1.0 0.02 0.02) = 0.000% QB SER 113 - HA TYR 107 16.87 +/- 2.58 0.232% * 0.0157% (0.13 1.0 0.02 0.02) = 0.000% HB THR 41 - HA SER 103 23.30 +/- 7.46 0.142% * 0.0192% (0.16 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HA TYR 107 35.46 +/-11.27 0.089% * 0.0241% (0.20 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 113 48.16 +/-12.34 0.019% * 0.0849% (0.71 1.0 0.02 0.02) = 0.000% HA VAL 39 - HA SER 103 24.11 +/- 7.51 0.103% * 0.0155% (0.13 1.0 0.02 0.02) = 0.000% QB SER 113 - HA SER 103 27.42 +/- 3.58 0.038% * 0.0402% (0.33 1.0 0.02 0.02) = 0.000% QB SER 95 - HA TYR 107 23.62 +/- 6.94 0.176% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% HA VAL 39 - HA SER 113 47.51 +/-13.29 0.049% * 0.0224% (0.19 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 113 50.70 +/-12.61 0.012% * 0.0890% (0.74 1.0 0.02 0.02) = 0.000% HB THR 41 - HA SER 113 46.30 +/-13.00 0.034% * 0.0277% (0.23 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA TYR 107 32.91 +/- 9.70 0.091% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA SER 113 48.48 +/-13.19 0.025% * 0.0277% (0.23 1.0 0.02 0.02) = 0.000% QB SER 95 - HA SER 113 37.97 +/- 8.27 0.024% * 0.0277% (0.23 1.0 0.02 0.02) = 0.000% HA VAL 39 - HA TYR 107 32.04 +/-10.25 0.103% * 0.0061% (0.05 1.0 0.02 0.02) = 0.000% HB THR 41 - HA TYR 107 31.04 +/- 9.97 0.060% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.459, support = 1.58, residual support = 5.79: O QB SER 113 - HA SER 113 2.38 +/- 0.15 44.462% * 60.0879% (0.60 10.0 1.28 6.56) = 58.454% kept O QB SER 103 - HA SER 103 2.32 +/- 0.14 48.246% * 39.3535% (0.25 10.0 2.00 4.71) = 41.541% kept HD2 PRO 17 - HA SER 103 27.10 +/- 9.65 5.326% * 0.0345% (0.22 1.0 0.02 0.02) = 0.004% HA LEU 31 - HA SER 103 25.19 +/- 6.82 0.212% * 0.0509% (0.33 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA TYR 107 33.02 +/- 9.37 0.512% * 0.0195% (0.13 1.0 0.02 0.02) = 0.000% QB SER 103 - HA TYR 107 11.68 +/- 1.63 0.523% * 0.0151% (0.10 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 103 25.63 +/- 6.43 0.152% * 0.0509% (0.33 1.0 0.02 0.02) = 0.000% QB SER 113 - HA TYR 107 16.87 +/- 2.58 0.235% * 0.0233% (0.15 1.0 0.02 0.02) = 0.000% QB SER 103 - HA SER 113 27.53 +/- 4.09 0.055% * 0.0608% (0.39 1.0 0.02 0.02) = 0.000% QB SER 113 - HA SER 103 27.42 +/- 3.58 0.038% * 0.0609% (0.39 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA SER 113 48.48 +/-13.19 0.025% * 0.0785% (0.51 1.0 0.02 0.02) = 0.000% HA LEU 31 - HA TYR 107 32.91 +/- 9.70 0.092% * 0.0195% (0.13 1.0 0.02 0.02) = 0.000% HA1 GLY 64 - HA SER 113 48.16 +/-12.34 0.019% * 0.0785% (0.51 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HA TYR 107 35.46 +/-11.27 0.090% * 0.0132% (0.08 1.0 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 113 50.70 +/-12.61 0.012% * 0.0532% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.16 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 = 3.25, residual support = 56.9: O T HB2 SER 45 - HB3 SER 45 1.75 +/- 0.00 96.398% * 99.4102% (0.89 10.0 10.00 3.25 56.89) = 99.999% kept T HB2 SER 45 - HA VAL 38 13.43 +/- 1.48 0.303% * 0.2014% (0.18 1.0 10.00 0.02 0.02) = 0.001% HA1 GLY 40 - HB3 SER 45 11.76 +/- 1.54 0.506% * 0.0332% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 40 - HA VAL 38 6.25 +/- 0.56 2.378% * 0.0067% (0.06 1.0 1.00 0.02 12.20) = 0.000% HA1 GLY 25 - HB3 SER 45 22.74 +/- 1.49 0.046% * 0.1067% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HB3 SER 45 27.97 +/- 8.56 0.067% * 0.0697% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HB3 SER 45 27.92 +/- 8.15 0.055% * 0.0567% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 25 - HA VAL 38 19.93 +/- 1.21 0.069% * 0.0216% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA VAL 38 30.04 +/- 9.72 0.096% * 0.0141% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HA VAL 38 30.13 +/- 9.16 0.069% * 0.0115% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 SER 45 64.05 +/-14.16 0.006% * 0.0567% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HA VAL 38 66.98 +/-16.29 0.008% * 0.0115% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.57 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 = 3.25, residual support = 56.9: O T HB3 SER 45 - HB2 SER 45 1.75 +/- 0.00 96.445% * 97.8505% (0.93 10.0 10.00 3.25 56.89) = 99.995% kept T HA VAL 38 - HB2 SER 45 13.43 +/- 1.48 0.303% * 0.7905% (0.75 1.0 10.00 0.02 0.02) = 0.003% HA LYS+ 33 - HB2 SER 45 10.07 +/- 2.58 0.695% * 0.0864% (0.82 1.0 1.00 0.02 0.02) = 0.001% HB THR 41 - HB2 SER 45 9.05 +/- 1.90 1.009% * 0.0544% (0.52 1.0 1.00 0.02 1.62) = 0.001% T HB3 SER 67 - HB2 SER 45 22.06 +/- 2.06 0.055% * 0.8973% (0.85 1.0 10.00 0.02 0.02) = 0.001% QB SER 95 - HB2 SER 45 14.89 +/- 4.71 0.848% * 0.0544% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB2 SER 45 11.80 +/- 1.86 0.389% * 0.0627% (0.59 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HB2 SER 45 18.82 +/- 1.07 0.081% * 0.0979% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HB2 SER 45 16.06 +/- 1.97 0.144% * 0.0230% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 SER 45 32.97 +/- 8.72 0.032% * 0.0828% (0.78 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.52 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 = 6.42, residual support = 80.7: O T HD3 PRO 23 - HD2 PRO 23 1.75 +/- 0.00 98.243% * 99.6667% (0.49 10.0 10.00 6.42 80.68) = 99.999% kept HB3 SER 27 - HD2 PRO 23 9.41 +/- 0.92 0.779% * 0.0686% (0.33 1.0 1.00 0.02 0.15) = 0.001% HA2 GLY 76 - HD2 PRO 23 12.87 +/- 0.79 0.259% * 0.0990% (0.48 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 PRO 23 12.73 +/- 1.43 0.302% * 0.0308% (0.15 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HD2 PRO 23 21.10 +/- 1.29 0.058% * 0.0896% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HD2 PRO 23 12.78 +/- 1.41 0.298% * 0.0175% (0.09 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HD2 PRO 23 21.29 +/- 2.16 0.061% * 0.0278% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 6.42, residual support = 80.7: O T HD2 PRO 23 - HD3 PRO 23 1.75 +/- 0.00 99.822% * 99.8665% (0.49 10.0 10.00 6.42 80.68) = 100.000% kept HA1 GLY 40 - HD3 PRO 23 17.28 +/- 1.62 0.116% * 0.0686% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HD3 PRO 23 32.32 +/-10.14 0.045% * 0.0341% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HD3 PRO 23 52.60 +/-14.60 0.017% * 0.0308% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 0.342, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HD2 PRO 23 16.63 +/- 2.09 68.087% * 79.4311% (0.37 0.02 0.02) = 89.176% kept HG2 GLN 56 - HD2 PRO 23 22.21 +/- 2.01 31.913% * 20.5689% (0.10 0.02 0.02) = 10.824% kept Distance limit 4.27 A violated in 20 structures by 11.76 A, eliminated. Peak unassigned. Peak 196 (2.21, 4.04, 51.25 ppm): 12 chemical-shift based assignments, quality = 0.46, support = 5.72, residual support = 79.0: O T HG2 PRO 23 - HD2 PRO 23 2.30 +/- 0.00 75.657% * 84.8927% (0.47 10.0 10.00 5.87 80.68) = 96.853% kept T HB2 MET 26 - HD2 PRO 23 4.29 +/- 0.62 14.120% * 14.7598% (0.15 1.0 10.00 1.09 26.95) = 3.143% kept HG LEU 68 - HD2 PRO 23 7.01 +/- 1.33 3.398% * 0.0272% (0.15 1.0 1.00 0.02 0.35) = 0.001% HB2 LEU 68 - HD2 PRO 23 7.04 +/- 0.93 3.001% * 0.0196% (0.11 1.0 1.00 0.02 0.35) = 0.001% HG2 GLU- 3 - HD2 PRO 23 8.60 +/- 0.63 1.534% * 0.0330% (0.18 1.0 1.00 0.02 2.77) = 0.001% HG3 GLU- 36 - HD2 PRO 23 12.78 +/- 1.77 0.575% * 0.0789% (0.44 1.0 1.00 0.02 0.02) = 0.001% HG2 GLN 49 - HD2 PRO 23 16.25 +/- 1.59 0.243% * 0.0704% (0.39 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HD2 PRO 23 20.41 +/- 5.16 0.355% * 0.0362% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 46 - HD2 PRO 23 14.19 +/- 2.13 0.405% * 0.0219% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HD2 PRO 23 12.79 +/- 0.63 0.451% * 0.0196% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HD2 PRO 23 19.66 +/- 1.18 0.126% * 0.0272% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HD2 PRO 23 23.05 +/- 6.40 0.135% * 0.0136% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 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 = 6.46, residual support = 80.7: O T HG3 PRO 23 - HD2 PRO 23 2.91 +/- 0.00 91.013% * 99.0901% (0.17 10.0 10.00 6.46 80.68) = 99.987% kept HB2 LEU 71 - HD2 PRO 23 11.24 +/- 1.15 1.742% * 0.2803% (0.47 1.0 1.00 0.02 0.02) = 0.005% HB3 GLU- 19 - HD2 PRO 23 12.82 +/- 0.58 1.087% * 0.2109% (0.35 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 33 - HD2 PRO 23 9.85 +/- 1.51 3.945% * 0.0509% (0.09 1.0 1.00 0.02 0.02) = 0.002% HB2 MET 46 - HD2 PRO 23 14.62 +/- 1.81 0.847% * 0.1879% (0.31 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 36 - HD2 PRO 23 13.33 +/- 1.53 1.128% * 0.0991% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 56 - HD2 PRO 23 21.54 +/- 1.54 0.238% * 0.0808% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 88.1: O T HG2 PRO 17 - HD3 PRO 17 2.54 +/- 0.29 91.765% * 99.1677% (0.71 10.0 10.00 6.06 88.10) = 99.993% kept HB ILE 9 - HD3 PRO 17 8.62 +/- 1.03 2.837% * 0.0740% (0.53 1.0 1.00 0.02 0.41) = 0.002% QG MET 102 - HD3 PRO 17 23.33 +/- 8.97 1.770% * 0.0874% (0.63 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 19 - HD3 PRO 17 10.61 +/- 0.98 1.413% * 0.1025% (0.74 1.0 1.00 0.02 0.02) = 0.002% T HG3 PRO 23 - HD3 PRO 17 21.25 +/- 0.81 0.171% * 0.2545% (0.18 1.0 10.00 0.02 0.02) = 0.000% HG3 MET 46 - HD3 PRO 17 14.51 +/- 1.72 0.702% * 0.0470% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HD3 PRO 17 20.64 +/- 1.46 0.195% * 0.1103% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HD3 PRO 17 18.13 +/- 1.97 0.287% * 0.0556% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HD3 PRO 17 17.47 +/- 2.24 0.354% * 0.0285% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD3 PRO 17 21.06 +/- 1.94 0.179% * 0.0470% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HD3 PRO 17 17.73 +/- 2.28 0.326% * 0.0255% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.74, support = 0.02, residual support = 0.02: T HB2 LEU 35 - HD3 PRO 17 14.71 +/- 3.32 21.510% * 52.2257% (0.81 10.00 0.02 0.02) = 63.147% kept T HG2 LYS+ 32 - HD3 PRO 17 18.82 +/- 3.02 10.125% * 34.4676% (0.53 10.00 0.02 0.02) = 19.617% kept HG LEU 35 - HD3 PRO 17 13.84 +/- 3.80 27.871% * 5.2226% (0.81 1.00 0.02 0.02) = 8.182% kept HB3 MET 46 - HD3 PRO 17 14.98 +/- 1.48 19.197% * 5.2809% (0.81 1.00 0.02 0.02) = 5.699% kept HB2 LEU 50 - HD3 PRO 17 14.89 +/- 1.84 21.298% * 2.8032% (0.43 1.00 0.02 0.02) = 3.356% kept Distance limit 3.53 A violated in 20 structures by 7.34 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 = 88.1: O T HD3 PRO 17 - HD2 PRO 17 1.75 +/- 0.00 99.749% * 99.1260% (0.98 10.0 10.00 8.00 88.10) = 99.999% kept T HA LYS+ 32 - HD2 PRO 17 16.55 +/- 3.31 0.148% * 0.7592% (0.75 1.0 10.00 0.02 0.02) = 0.001% HA ALA 24 - HD2 PRO 17 20.46 +/- 1.16 0.065% * 0.0974% (0.96 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HD2 PRO 17 24.42 +/- 1.30 0.038% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.81 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 = 88.1: O T HD2 PRO 17 - HD3 PRO 17 1.75 +/- 0.00 97.363% * 99.5826% (0.81 10.0 10.00 8.00 88.10) = 99.998% kept QB SER 103 - HD3 PRO 17 24.52 +/- 8.53 1.611% * 0.0970% (0.79 1.0 1.00 0.02 0.02) = 0.002% QB SER 95 - HD3 PRO 17 20.26 +/- 4.11 0.342% * 0.0450% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HD3 PRO 17 14.28 +/- 4.24 0.323% * 0.0377% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HD3 PRO 17 17.85 +/- 2.68 0.123% * 0.0450% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HD3 PRO 17 23.10 +/- 1.99 0.046% * 0.0839% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA LEU 31 - HD3 PRO 17 18.62 +/- 1.62 0.086% * 0.0199% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HD3 PRO 17 37.95 +/-11.67 0.052% * 0.0224% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HD3 PRO 17 45.05 +/-11.42 0.016% * 0.0489% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HD3 PRO 17 24.78 +/- 1.89 0.037% * 0.0176% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.69 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 = 6.04, residual support = 88.1: O T HG2 PRO 17 - HD2 PRO 17 2.66 +/- 0.30 91.033% * 99.3954% (0.85 10.0 10.00 6.04 88.10) = 99.993% kept HB ILE 9 - HD2 PRO 17 8.68 +/- 1.07 3.562% * 0.0741% (0.64 1.0 1.00 0.02 0.41) = 0.003% HB2 GLU- 19 - HD2 PRO 17 10.84 +/- 0.68 1.533% * 0.1028% (0.88 1.0 1.00 0.02 0.02) = 0.002% QG MET 102 - HD2 PRO 17 23.04 +/- 8.89 1.201% * 0.0876% (0.75 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HD2 PRO 17 14.23 +/- 1.77 0.764% * 0.0471% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HD2 PRO 17 20.69 +/- 1.44 0.222% * 0.1106% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HD2 PRO 17 18.15 +/- 1.82 0.362% * 0.0558% (0.48 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HD2 PRO 17 17.27 +/- 2.12 0.478% * 0.0286% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HD2 PRO 17 21.02 +/- 1.97 0.236% * 0.0471% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HD2 PRO 17 17.62 +/- 2.38 0.412% * 0.0255% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 23 - HD2 PRO 17 21.35 +/- 0.82 0.198% * 0.0255% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.784, support = 0.02, residual support = 0.02: T HG2 LYS+ 32 - HD2 PRO 17 18.73 +/- 2.97 10.105% * 65.0370% (0.64 10.00 0.02 0.02) = 45.293% kept HG LEU 35 - HD2 PRO 17 13.79 +/- 3.70 27.514% * 9.8545% (0.96 1.00 0.02 0.02) = 18.686% kept HB2 LEU 35 - HD2 PRO 17 14.61 +/- 3.26 21.596% * 9.8545% (0.96 1.00 0.02 0.02) = 14.667% kept HB3 MET 46 - HD2 PRO 17 14.75 +/- 1.64 20.130% * 9.9646% (0.98 1.00 0.02 0.02) = 13.824% kept HB2 LEU 50 - HD2 PRO 17 14.80 +/- 1.69 20.655% * 5.2894% (0.52 1.00 0.02 0.02) = 7.530% kept Distance limit 3.54 A violated in 20 structures by 7.31 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 = 88.1: O T HG2 PRO 17 - HG3 PRO 17 1.75 +/- 0.00 96.789% * 99.1725% (0.99 10.0 10.00 4.31 88.10) = 99.998% kept HB ILE 9 - HG3 PRO 17 8.53 +/- 1.51 1.089% * 0.0411% (0.41 1.0 1.00 0.02 0.41) = 0.000% HB2 GLU- 19 - HG3 PRO 17 9.96 +/- 1.20 0.635% * 0.0687% (0.69 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG3 PRO 17 23.18 +/- 9.30 0.621% * 0.0526% (0.53 1.0 1.00 0.02 0.02) = 0.000% T HG3 PRO 23 - HG3 PRO 17 20.40 +/- 1.25 0.064% * 0.4114% (0.41 1.0 10.00 0.02 0.02) = 0.000% HB3 MET 26 - HG3 PRO 17 19.79 +/- 1.95 0.073% * 0.0801% (0.80 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG3 PRO 17 14.70 +/- 2.29 0.247% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HG3 PRO 17 18.15 +/- 2.41 0.103% * 0.0411% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HG3 PRO 17 20.95 +/- 2.21 0.065% * 0.0647% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HG3 PRO 17 14.69 +/- 2.25 0.211% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG3 PRO 17 17.81 +/- 2.00 0.104% * 0.0278% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.50 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 = 88.1: O HD3 PRO 17 - HG3 PRO 17 2.64 +/- 0.28 98.874% * 99.3719% (0.87 10.0 1.00 5.72 88.10) = 99.996% kept T HA LYS+ 32 - HG3 PRO 17 16.36 +/- 3.57 0.644% * 0.4710% (0.41 1.0 10.00 0.02 0.02) = 0.003% HA ALA 24 - HG3 PRO 17 19.09 +/- 1.64 0.311% * 0.1058% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HG3 PRO 17 23.21 +/- 1.58 0.171% * 0.0514% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 5.7, residual support = 88.1: O HD2 PRO 17 - HG3 PRO 17 2.53 +/- 0.28 93.461% * 99.2458% (0.99 10.0 1.00 5.70 88.10) = 99.992% kept QB SER 103 - HG3 PRO 17 24.51 +/- 8.76 4.259% * 0.0966% (0.96 1.0 1.00 0.02 0.02) = 0.004% T HA VAL 39 - HG3 PRO 17 15.21 +/- 3.88 0.661% * 0.3758% (0.38 1.0 10.00 0.02 0.02) = 0.003% QB SER 95 - HG3 PRO 17 20.00 +/- 4.02 0.446% * 0.0449% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HG3 PRO 17 22.42 +/- 2.75 0.164% * 0.0836% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HG3 PRO 17 18.64 +/- 2.57 0.294% * 0.0449% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 17 18.09 +/- 2.04 0.295% * 0.0198% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HG3 PRO 17 37.98 +/-12.39 0.230% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HG3 PRO 17 45.21 +/-11.99 0.057% * 0.0487% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HG3 PRO 17 23.59 +/- 2.28 0.134% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 88.1: O T HG3 PRO 17 - HG2 PRO 17 1.75 +/- 0.00 97.712% * 99.4565% (0.99 10.0 10.00 4.31 88.10) = 99.999% kept HB VAL 82 - HG2 PRO 17 13.24 +/- 2.64 0.343% * 0.1001% (1.00 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 32 - HG2 PRO 17 15.66 +/- 3.43 0.218% * 0.1001% (1.00 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 50 - HG2 PRO 17 13.91 +/- 2.18 0.281% * 0.0649% (0.65 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 60 - HG2 PRO 17 14.12 +/- 2.48 0.295% * 0.0488% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG2 PRO 17 16.65 +/- 2.74 0.157% * 0.0767% (0.76 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HG2 PRO 17 20.38 +/- 6.18 0.314% * 0.0199% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HG2 PRO 17 18.58 +/- 3.14 0.110% * 0.0528% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG LEU 35 - HG2 PRO 17 13.64 +/- 3.65 0.290% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 35 - HG2 PRO 17 14.64 +/- 3.26 0.228% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 PRO 17 22.36 +/- 2.33 0.053% * 0.0450% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.46 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 = 6.04, residual support = 88.1: O T HD2 PRO 17 - HG2 PRO 17 2.66 +/- 0.30 94.043% * 99.4988% (0.92 10.0 10.00 6.04 88.10) = 99.996% kept QB SER 103 - HG2 PRO 17 24.97 +/- 8.58 2.312% * 0.0935% (0.87 1.0 1.00 0.02 0.02) = 0.002% QB SER 95 - HG2 PRO 17 20.30 +/- 4.23 0.875% * 0.0654% (0.61 1.0 1.00 0.02 0.02) = 0.001% HA VAL 39 - HG2 PRO 17 15.01 +/- 3.74 0.962% * 0.0567% (0.53 1.0 1.00 0.02 0.02) = 0.001% HB THR 41 - HG2 PRO 17 18.54 +/- 2.46 0.437% * 0.0654% (0.61 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HG2 PRO 17 22.72 +/- 2.69 0.201% * 0.0740% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HG2 PRO 17 38.42 +/-12.16 0.291% * 0.0368% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HG2 PRO 17 18.64 +/- 1.99 0.349% * 0.0213% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HG2 PRO 17 19.76 +/- 2.22 0.283% * 0.0213% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HG2 PRO 17 23.73 +/- 2.22 0.165% * 0.0300% (0.28 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HG2 PRO 17 45.55 +/-11.80 0.083% * 0.0368% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.334, support = 5.16, residual support = 76.0: O T HG2 PRO 23 - HG3 PRO 23 1.75 +/- 0.00 63.052% * 83.9893% (0.36 10.0 10.00 5.30 80.68) = 91.354% kept T HB2 MET 26 - HG3 PRO 23 2.57 +/- 0.89 33.968% * 14.7418% (0.06 1.0 10.00 3.62 26.95) = 8.638% kept T HG LEU 68 - HG3 PRO 23 6.53 +/- 1.31 1.798% * 0.1474% (0.06 1.0 10.00 0.02 0.35) = 0.005% T HG3 GLU- 36 - HG3 PRO 23 13.69 +/- 1.76 0.155% * 0.6112% (0.26 1.0 10.00 0.02 0.02) = 0.002% T HG2 MET 46 - HG3 PRO 23 15.13 +/- 2.12 0.118% * 0.3461% (0.15 1.0 10.00 0.02 0.02) = 0.001% HG2 GLU- 3 - HG3 PRO 23 8.12 +/- 0.75 0.709% * 0.0187% (0.08 1.0 1.00 0.02 2.77) = 0.000% HG2 GLN 49 - HG3 PRO 23 16.71 +/- 1.60 0.084% * 0.0796% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HG3 PRO 23 20.62 +/- 5.00 0.076% * 0.0511% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG3 PRO 23 20.54 +/- 1.26 0.041% * 0.0147% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 = 0.949, support = 5.27, residual support = 80.0: O T HG3 PRO 23 - HG2 PRO 23 1.75 +/- 0.00 90.424% * 85.7866% (0.96 10.0 10.00 5.30 80.68) = 98.746% kept T HB3 MET 26 - HG2 PRO 23 4.76 +/- 1.03 7.411% * 13.2659% (0.15 1.0 10.00 2.55 26.95) = 1.251% kept HB2 LYS+ 33 - HG2 PRO 23 10.08 +/- 1.96 1.453% * 0.0813% (0.91 1.0 1.00 0.02 0.02) = 0.002% T HB2 MET 46 - HG2 PRO 23 16.15 +/- 1.83 0.132% * 0.7181% (0.80 1.0 10.00 0.02 0.02) = 0.001% HB3 GLU- 36 - HG2 PRO 23 14.44 +/- 1.70 0.195% * 0.0858% (0.96 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 PRO 23 11.78 +/- 1.13 0.326% * 0.0170% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 PRO 23 20.34 +/- 1.02 0.059% * 0.0452% (0.51 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.65 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 = 0.562, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HG2 PRO 23 17.76 +/- 1.96 67.911% * 69.9400% (0.62 0.02 0.02) = 83.120% kept HG2 GLN 56 - HG2 PRO 23 23.60 +/- 2.21 32.089% * 30.0600% (0.27 0.02 0.02) = 16.880% kept Distance limit 3.30 A violated in 20 structures by 13.81 A, eliminated. Peak unassigned. Peak 223 (2.34, 1.99, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.283, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HG3 PRO 23 16.42 +/- 1.89 69.304% * 84.4078% (0.30 0.02 0.02) = 92.437% kept HG2 GLN 56 - HG3 PRO 23 22.52 +/- 2.39 30.696% * 15.5922% (0.06 0.02 0.02) = 7.563% kept Distance limit 3.27 A violated in 20 structures by 12.62 A, eliminated. Peak unassigned. Peak 224 (3.92, 1.99, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.354, support = 5.99, residual support = 80.7: O T HD3 PRO 23 - HG3 PRO 23 2.30 +/- 0.00 93.772% * 99.3164% (0.35 10.0 10.00 5.99 80.68) = 99.994% kept HB3 SER 27 - HG3 PRO 23 7.51 +/- 0.98 4.730% * 0.0615% (0.22 1.0 1.00 0.02 0.15) = 0.003% T HA GLU- 36 - HG3 PRO 23 13.95 +/- 1.43 0.478% * 0.3803% (0.14 1.0 10.00 0.02 0.02) = 0.002% HA2 GLY 76 - HG3 PRO 23 14.61 +/- 0.74 0.375% * 0.0978% (0.35 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HG3 PRO 23 21.77 +/- 1.25 0.114% * 0.0958% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HG3 PRO 23 14.69 +/- 1.43 0.407% * 0.0137% (0.05 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HG3 PRO 23 21.82 +/- 2.26 0.123% * 0.0346% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 6.46, residual support = 80.7: O T HD2 PRO 23 - HG3 PRO 23 2.91 +/- 0.00 99.301% * 99.8702% (0.36 10.0 10.00 6.46 80.68) = 100.000% kept HA1 GLY 40 - HG3 PRO 23 18.72 +/- 1.81 0.424% * 0.0648% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HG3 PRO 23 32.87 +/-10.29 0.198% * 0.0309% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HG3 PRO 23 52.96 +/-14.99 0.077% * 0.0341% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.961, support = 5.42, residual support = 80.7: O T HD3 PRO 23 - HG2 PRO 23 2.87 +/- 0.00 88.360% * 99.6541% (0.96 10.0 10.00 5.42 80.68) = 99.993% kept HB3 SER 27 - HG2 PRO 23 8.87 +/- 1.29 6.847% * 0.0724% (0.70 1.0 1.00 0.02 0.15) = 0.006% HA2 GLY 76 - HG2 PRO 23 14.56 +/- 0.82 0.700% * 0.0994% (0.96 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - HG2 PRO 23 11.58 +/- 1.61 1.979% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 PRO 23 14.10 +/- 1.60 0.887% * 0.0277% (0.27 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HG2 PRO 23 22.38 +/- 1.36 0.193% * 0.0864% (0.83 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HG2 PRO 23 14.25 +/- 1.48 0.834% * 0.0197% (0.19 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HG2 PRO 23 22.60 +/- 2.26 0.201% * 0.0248% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 5.87, residual support = 80.7: O T HD2 PRO 23 - HG2 PRO 23 2.30 +/- 0.00 99.646% * 99.8702% (0.96 10.0 10.00 5.87 80.68) = 100.000% kept HA1 GLY 40 - HG2 PRO 23 18.51 +/- 1.93 0.226% * 0.0648% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HG2 PRO 23 33.23 +/-10.49 0.090% * 0.0309% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HG2 PRO 23 53.24 +/-15.12 0.037% * 0.0341% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.50 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 = 6.05, residual support = 140.1: O T HB2 PHE 16 - HA PHE 16 2.53 +/- 0.04 99.632% * 99.9617% (0.78 10.0 10.00 6.05 140.13) = 100.000% kept HA VAL 73 - HA PHE 16 16.92 +/- 1.58 0.368% * 0.0383% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.68 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 = 140.1: O T HB3 PHE 16 - HA PHE 16 2.53 +/- 0.13 98.426% * 99.3795% (0.74 10.0 10.00 6.38 140.13) = 99.999% kept HB2 ASP- 54 - HA PHE 16 19.21 +/- 2.99 0.348% * 0.0782% (0.58 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA PHE 16 21.03 +/- 1.59 0.193% * 0.1039% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HA PHE 16 22.12 +/- 1.10 0.159% * 0.1055% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HA PHE 16 23.06 +/- 1.73 0.144% * 0.1055% (0.78 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA PHE 16 21.13 +/- 2.34 0.191% * 0.0740% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HA PHE 16 25.10 +/- 1.61 0.110% * 0.1055% (0.78 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA PHE 16 19.90 +/- 1.92 0.239% * 0.0240% (0.18 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA PHE 16 21.36 +/- 2.64 0.191% * 0.0240% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.953, support = 4.95, residual support = 156.1: O T HB2 PHE 51 - HA PHE 51 2.89 +/- 0.25 79.422% * 85.2258% (0.95 10.0 10.00 5.00 157.91) = 97.924% kept HE3 LYS+ 58 - HA PHE 51 6.35 +/- 0.92 10.863% * 11.9422% (0.88 1.0 1.00 3.04 78.66) = 1.877% kept HB2 ASP- 55 - HA PHE 51 7.36 +/- 0.61 5.428% * 2.5163% (0.80 1.0 1.00 0.71 11.07) = 0.198% kept HG2 MET 26 - HA PHE 51 16.66 +/- 2.55 0.580% * 0.0787% (0.88 1.0 1.00 0.02 0.02) = 0.001% HB3 TYR 107 - HA PHE 51 36.75 +/-12.09 0.267% * 0.0850% (0.95 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA PHE 51 20.26 +/- 1.50 0.256% * 0.0787% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HA PHE 51 17.55 +/- 3.77 0.740% * 0.0149% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HA PHE 51 14.24 +/- 2.30 0.823% * 0.0131% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HA PHE 51 14.12 +/- 1.83 0.777% * 0.0131% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HA PHE 51 16.59 +/- 1.87 0.494% * 0.0190% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HA PHE 51 18.03 +/- 1.63 0.349% * 0.0131% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 = 157.9: O T HB3 PHE 51 - HA PHE 51 2.81 +/- 0.18 96.903% * 99.8662% (0.95 10.0 10.00 5.00 157.91) = 99.999% kept HB2 ASP- 93 - HA PHE 51 20.36 +/- 5.95 1.321% * 0.0800% (0.76 1.0 1.00 0.02 0.02) = 0.001% HB2 TYR 5 - HA PHE 51 11.39 +/- 0.67 1.557% * 0.0198% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA PHE 51 21.69 +/- 0.70 0.219% * 0.0341% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.92 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 = 4.34, residual support = 83.7: O T HB2 PHE 91 - HA PHE 91 2.76 +/- 0.26 85.059% * 99.6016% (0.70 10.0 10.00 4.34 83.71) = 99.990% kept HD2 ARG+ 47 - HA PHE 91 10.57 +/- 3.36 4.817% * 0.0994% (0.70 1.0 1.00 0.02 0.02) = 0.006% HB2 ASN 12 - HA PHE 91 11.03 +/- 2.25 1.957% * 0.0942% (0.66 1.0 1.00 0.02 0.02) = 0.002% HB2 PHE 91 - HA TYR 100 15.52 +/- 6.14 3.664% * 0.0161% (0.11 1.0 1.00 0.02 0.02) = 0.001% HB2 TYR 107 - HA PHE 91 28.35 +/- 8.18 0.942% * 0.0524% (0.37 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 34 - HA PHE 91 21.56 +/- 4.27 0.340% * 0.0832% (0.58 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA TYR 100 20.02 +/- 5.91 1.399% * 0.0160% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 ASN 12 - HA TYR 100 18.73 +/- 5.21 0.776% * 0.0152% (0.11 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA TYR 100 21.69 +/- 7.87 0.795% * 0.0134% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HA TYR 100 20.59 +/- 2.13 0.250% * 0.0085% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 4.17, residual support = 83.6: O T HB3 PHE 91 - HA PHE 91 2.78 +/- 0.25 85.342% * 97.7546% (0.70 10.0 10.00 4.18 83.71) = 99.914% kept T HB3 PHE 91 - HA TYR 100 15.72 +/- 6.01 3.545% * 1.9201% (0.11 1.0 10.00 0.24 0.02) = 0.082% HE2 LYS+ 32 - HA PHE 91 15.72 +/- 4.86 2.589% * 0.0817% (0.58 1.0 1.00 0.02 0.02) = 0.003% HD3 ARG+ 47 - HA PHE 91 11.09 +/- 3.34 3.774% * 0.0333% (0.24 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 55 - HA PHE 91 21.73 +/- 4.37 0.367% * 0.0438% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA PHE 91 21.35 +/- 3.40 0.272% * 0.0514% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HA PHE 91 28.91 +/- 8.34 0.582% * 0.0193% (0.14 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA TYR 100 19.90 +/- 5.71 0.845% * 0.0132% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA PHE 91 18.12 +/- 3.30 0.481% * 0.0171% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HA PHE 91 22.50 +/- 3.77 0.224% * 0.0333% (0.24 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA TYR 100 20.36 +/- 5.87 0.790% * 0.0054% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HA TYR 100 29.76 +/- 8.10 0.247% * 0.0071% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HA TYR 100 23.62 +/- 6.90 0.278% * 0.0054% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA TYR 100 27.92 +/- 6.36 0.161% * 0.0083% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA TYR 100 25.56 +/- 6.75 0.283% * 0.0028% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HA TYR 100 21.29 +/- 2.07 0.220% * 0.0031% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 140.1: O T HB2 PHE 16 - HB3 PHE 16 1.75 +/- 0.00 99.912% * 99.9617% (0.89 10.0 10.00 5.31 140.13) = 100.000% kept HA VAL 73 - HB3 PHE 16 18.72 +/- 1.62 0.088% * 0.0383% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.42 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 = 140.1: O T HB3 PHE 16 - HB2 PHE 16 1.75 +/- 0.00 99.536% * 99.4102% (0.95 10.0 10.00 5.31 140.13) = 100.000% kept HB2 ASP- 54 - HB2 PHE 16 20.43 +/- 3.31 0.104% * 0.0666% (0.64 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 PHE 16 21.41 +/- 1.69 0.060% * 0.0951% (0.91 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 PHE 16 22.43 +/- 0.94 0.048% * 0.1028% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 PHE 16 24.21 +/- 1.64 0.040% * 0.1028% (0.98 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB2 PHE 16 21.61 +/- 2.34 0.059% * 0.0625% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 PHE 16 25.93 +/- 1.48 0.032% * 0.1028% (0.98 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 PHE 16 21.15 +/- 2.03 0.063% * 0.0286% (0.27 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 PHE 16 21.76 +/- 2.56 0.058% * 0.0286% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 140.1: O T HA PHE 16 - HB3 PHE 16 2.53 +/- 0.13 100.000% *100.0000% (0.90 10.0 10.00 6.38 140.13) = 100.000% kept Distance limit 3.37 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 = 6.05, residual support = 140.1: O T HA PHE 16 - HB2 PHE 16 2.53 +/- 0.04 100.000% *100.0000% (0.97 10.0 10.00 6.05 140.13) = 100.000% kept Distance limit 3.29 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 = 157.9: O T HA PHE 51 - HB3 PHE 51 2.81 +/- 0.18 95.129% * 99.8354% (0.88 10.0 10.00 5.00 157.91) = 99.998% kept HA LEU 7 - HB3 PHE 51 9.36 +/- 1.20 3.229% * 0.0380% (0.34 1.0 1.00 0.02 0.02) = 0.001% HA THR 11 - HB3 PHE 51 13.58 +/- 1.56 1.074% * 0.0808% (0.71 1.0 1.00 0.02 0.02) = 0.001% HA MET 46 - HB3 PHE 51 15.95 +/- 0.86 0.568% * 0.0458% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.00 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 = 157.9: O T HA PHE 51 - HB2 PHE 51 2.89 +/- 0.25 92.883% * 99.8354% (0.85 10.0 10.00 5.00 157.91) = 99.996% kept HA LEU 7 - HB2 PHE 51 8.91 +/- 1.95 5.026% * 0.0380% (0.32 1.0 1.00 0.02 0.02) = 0.002% HA THR 11 - HB2 PHE 51 12.97 +/- 1.65 1.359% * 0.0808% (0.69 1.0 1.00 0.02 0.02) = 0.001% HA MET 46 - HB2 PHE 51 15.26 +/- 1.16 0.733% * 0.0458% (0.39 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.24 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 = 4.03, residual support = 83.7: O T HB3 PHE 91 - HB2 PHE 91 1.75 +/- 0.00 95.786% * 99.4826% (0.72 10.0 10.00 4.03 83.71) = 99.996% kept HE2 LYS+ 32 - HB2 PHE 91 14.94 +/- 5.03 1.468% * 0.1015% (0.74 1.0 1.00 0.02 0.02) = 0.002% T HB2 TYR 100 - HB2 PHE 91 16.65 +/- 5.58 0.491% * 0.2341% (0.17 1.0 10.00 0.02 0.02) = 0.001% HD3 ARG+ 47 - HB2 PHE 91 10.31 +/- 4.05 1.985% * 0.0553% (0.40 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 52 - HB2 PHE 91 20.72 +/- 3.41 0.084% * 0.0764% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 PHE 91 21.30 +/- 4.21 0.111% * 0.0292% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HB2 PHE 91 21.68 +/- 3.65 0.074% * 0.0208% (0.15 1.0 1.00 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 = 4.03, residual support = 83.7: O T HB2 PHE 91 - HB3 PHE 91 1.75 +/- 0.00 94.140% * 98.1789% (0.79 10.0 10.00 4.03 83.71) = 99.988% kept T HB2 ASN 12 - HB3 PHE 91 10.41 +/- 2.37 0.653% * 0.8497% (0.68 1.0 10.00 0.02 0.02) = 0.006% HD2 ARG+ 47 - HB3 PHE 91 9.67 +/- 4.37 3.859% * 0.0997% (0.80 1.0 1.00 0.02 0.02) = 0.004% T HB2 TYR 107 - HB3 PHE 91 28.55 +/- 7.88 0.150% * 0.6988% (0.56 1.0 10.00 0.02 0.02) = 0.001% T HB2 PHE 91 - HB2 TYR 100 16.65 +/- 5.58 0.483% * 0.0564% (0.05 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 PHE 91 20.65 +/- 3.82 0.100% * 0.0962% (0.77 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 47 - HB2 TYR 100 20.79 +/- 5.54 0.226% * 0.0057% (0.05 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB2 TYR 100 22.44 +/- 8.09 0.161% * 0.0055% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 ASN 12 - HB2 TYR 100 19.30 +/- 5.20 0.150% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HB2 TYR 100 19.68 +/- 2.15 0.077% * 0.0040% (0.03 1.0 1.00 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 = 4.63, residual support = 93.4: O T HB VAL 4 - HA VAL 4 2.60 +/- 0.35 97.176% * 99.5946% (0.57 10.0 10.00 4.63 93.40) = 99.999% kept HD2 LYS+ 33 - HA VAL 4 16.53 +/- 2.70 1.678% * 0.0384% (0.22 1.0 1.00 0.02 0.02) = 0.001% HG LEU 37 - HA VAL 4 16.61 +/- 2.19 0.580% * 0.0475% (0.27 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 92 - HA VAL 4 23.87 +/- 4.25 0.235% * 0.0872% (0.50 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 109 - HA VAL 4 37.33 +/-12.38 0.193% * 0.1058% (0.60 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - HA VAL 4 60.64 +/-16.06 0.073% * 0.0633% (0.36 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - HA VAL 4 64.05 +/-16.43 0.064% * 0.0633% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.68 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 = 4.94, residual support = 92.8: O T QG2 VAL 4 - HA VAL 4 2.83 +/- 0.27 83.020% * 94.5120% (0.84 10.0 10.00 4.97 93.40) = 99.325% kept QG2 VAL 73 - HA VAL 4 5.77 +/- 0.97 12.130% * 4.3311% (0.86 1.0 1.00 0.90 0.02) = 0.665% kept T QD1 LEU 57 - HA VAL 4 16.56 +/- 1.07 0.441% * 0.9451% (0.84 1.0 10.00 0.02 0.02) = 0.005% QD1 ILE 79 - HA VAL 4 8.56 +/- 0.84 3.445% * 0.0945% (0.84 1.0 1.00 0.02 0.02) = 0.004% QG1 VAL 82 - HA VAL 4 17.93 +/- 1.03 0.354% * 0.0849% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA VAL 4 15.07 +/- 0.92 0.611% * 0.0323% (0.29 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.843, support = 5.99, residual support = 78.2: O T QG1 VAL 4 - HA VAL 4 2.52 +/- 0.34 66.102% * 53.5263% (0.88 10.0 10.00 5.55 93.40) = 71.799% kept T QB ALA 24 - HA VAL 4 3.51 +/- 0.37 29.930% * 46.4303% (0.76 1.0 10.00 7.11 39.44) = 28.200% kept QD1 LEU 31 - HA VAL 4 8.46 +/- 1.61 2.792% * 0.0133% (0.22 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 48 - HA VAL 4 11.58 +/- 1.60 0.828% * 0.0201% (0.33 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA VAL 4 15.07 +/- 0.92 0.349% * 0.0100% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 4.41, residual support = 93.4: O T QG2 VAL 4 - HB VAL 4 2.12 +/- 0.02 95.672% * 99.5815% (0.44 10.0 10.00 4.41 93.40) = 99.996% kept QG2 VAL 73 - HB VAL 4 7.29 +/- 0.90 2.659% * 0.1007% (0.44 1.0 1.00 0.02 0.02) = 0.003% QD1 ILE 79 - HB VAL 4 9.69 +/- 0.88 1.102% * 0.0996% (0.44 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 57 - HB VAL 4 17.92 +/- 1.10 0.166% * 0.0996% (0.44 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HB VAL 4 18.68 +/- 1.00 0.145% * 0.0849% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 4 15.61 +/- 1.00 0.255% * 0.0338% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 0.445, support = 4.7, residual support = 92.9: O T QG1 VAL 4 - HB VAL 4 2.13 +/- 0.02 92.065% * 86.8912% (0.45 10.0 10.00 4.71 93.40) = 99.084% kept QB ALA 24 - HB VAL 4 5.54 +/- 0.52 5.668% * 13.0436% (0.40 1.0 1.00 3.34 39.44) = 0.916% kept QD1 LEU 31 - HB VAL 4 9.49 +/- 1.72 1.472% * 0.0194% (0.10 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 48 - HB VAL 4 12.36 +/- 1.78 0.550% * 0.0297% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 4 15.61 +/- 1.00 0.245% * 0.0161% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.96 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 = 4.63, residual support = 93.4: O T HA VAL 4 - HB VAL 4 2.60 +/- 0.35 93.656% * 99.5568% (0.40 10.0 10.00 4.63 93.40) = 99.996% kept HB2 SER 67 - HB VAL 4 10.39 +/- 1.14 1.533% * 0.1071% (0.43 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 69 - HB VAL 4 10.62 +/- 0.93 1.495% * 0.0277% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA ALA 65 - HB VAL 4 16.12 +/- 1.16 0.460% * 0.0848% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - HB VAL 4 18.68 +/- 1.84 0.309% * 0.0628% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA ASN 29 - HB VAL 4 15.99 +/- 1.11 0.458% * 0.0417% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB VAL 4 13.57 +/- 1.44 0.860% * 0.0220% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB VAL 4 15.30 +/- 0.90 0.482% * 0.0343% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HB VAL 4 14.64 +/- 0.87 0.561% * 0.0171% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB VAL 4 44.03 +/-14.08 0.185% * 0.0456% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 = 4.71, residual support = 93.4: O T HB VAL 4 - QG1 VAL 4 2.13 +/- 0.02 96.428% * 99.6019% (0.61 10.0 10.00 4.71 93.40) = 99.998% kept HD2 LYS+ 33 - QG1 VAL 4 13.36 +/- 2.68 2.305% * 0.0366% (0.22 1.0 1.00 0.02 0.02) = 0.001% HG LEU 37 - QG1 VAL 4 12.26 +/- 1.90 0.737% * 0.0457% (0.28 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 109 - QG1 VAL 4 30.78 +/- 9.97 0.187% * 0.1062% (0.65 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 92 - QG1 VAL 4 19.70 +/- 3.78 0.214% * 0.0864% (0.53 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - QG1 VAL 4 50.28 +/-13.04 0.069% * 0.0616% (0.38 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - QG1 VAL 4 53.13 +/-13.32 0.060% * 0.0616% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.95 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 = 5.15, residual support = 93.2: O T QG2 VAL 4 - QG1 VAL 4 2.05 +/- 0.06 91.508% * 96.6620% (0.97 10.0 10.00 5.15 93.40) = 99.836% kept QG2 VAL 73 - QG1 VAL 4 5.59 +/- 0.70 5.159% * 2.7273% (0.98 1.0 1.00 0.56 0.02) = 0.159% kept QD1 ILE 79 - QG1 VAL 4 7.30 +/- 0.81 2.323% * 0.0967% (0.97 1.0 1.00 0.02 0.02) = 0.003% T QG2 THR 10 - QG1 VAL 4 12.09 +/- 0.71 0.472% * 0.3304% (0.33 1.0 10.00 0.02 0.02) = 0.002% QD1 LEU 57 - QG1 VAL 4 14.34 +/- 0.72 0.277% * 0.0967% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - QG1 VAL 4 14.73 +/- 0.96 0.261% * 0.0869% (0.87 1.0 1.00 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 = 5.55, residual support = 93.4: O T HA VAL 4 - QG1 VAL 4 2.52 +/- 0.34 90.372% * 99.5383% (0.87 10.0 10.00 5.55 93.40) = 99.994% kept HB2 SER 67 - QG1 VAL 4 8.94 +/- 0.77 2.215% * 0.1125% (0.98 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 69 - QG1 VAL 4 8.97 +/- 0.74 2.316% * 0.0319% (0.28 1.0 1.00 0.02 0.02) = 0.001% HA ALA 65 - QG1 VAL 4 13.32 +/- 1.35 0.667% * 0.0919% (0.80 1.0 1.00 0.02 0.02) = 0.001% HA ASN 29 - QG1 VAL 4 12.72 +/- 1.14 0.755% * 0.0472% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - QG1 VAL 4 15.08 +/- 1.36 0.510% * 0.0604% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QG1 VAL 4 12.79 +/- 0.79 0.728% * 0.0391% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - QG1 VAL 4 10.74 +/- 1.44 1.395% * 0.0201% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - QG1 VAL 4 12.34 +/- 0.61 0.850% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - QG1 VAL 4 36.29 +/-11.34 0.192% * 0.0431% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.96, support = 5.19, residual support = 92.3: O T QG1 VAL 4 - QG2 VAL 4 2.05 +/- 0.06 90.564% * 79.2759% (0.97 10.0 10.00 5.15 93.40) = 98.039% kept QB ALA 24 - QG2 VAL 4 4.86 +/- 0.17 6.957% * 20.6342% (0.73 1.0 1.00 6.92 39.44) = 1.960% kept QD1 LEU 31 - QG2 VAL 4 8.73 +/- 1.17 1.536% * 0.0308% (0.38 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 48 - QG2 VAL 4 11.23 +/- 1.43 0.646% * 0.0432% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QG2 VAL 4 14.01 +/- 0.68 0.296% * 0.0159% (0.19 1.0 1.00 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 = 4.41, residual support = 93.4: O T HB VAL 4 - QG2 VAL 4 2.12 +/- 0.02 97.281% * 99.6019% (0.61 10.0 10.00 4.41 93.40) = 99.999% kept HD2 LYS+ 33 - QG2 VAL 4 14.69 +/- 2.90 1.839% * 0.0366% (0.22 1.0 1.00 0.02 0.02) = 0.001% HG LEU 37 - QG2 VAL 4 13.93 +/- 2.02 0.454% * 0.0457% (0.28 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 109 - QG2 VAL 4 31.79 +/-10.34 0.140% * 0.1062% (0.65 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 92 - QG2 VAL 4 21.46 +/- 3.74 0.150% * 0.0864% (0.53 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - QG2 VAL 4 51.08 +/-13.53 0.068% * 0.0616% (0.38 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - QG2 VAL 4 53.90 +/-13.87 0.068% * 0.0616% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 4.97, residual support = 93.4: O T HA VAL 4 - QG2 VAL 4 2.83 +/- 0.27 88.580% * 99.5722% (0.92 10.0 10.00 4.97 93.40) = 99.993% kept HB2 SER 67 - QG2 VAL 4 9.01 +/- 0.49 2.859% * 0.1020% (0.95 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 69 - QG2 VAL 4 9.41 +/- 0.56 2.745% * 0.0240% (0.22 1.0 1.00 0.02 0.02) = 0.001% HA ALA 65 - QG2 VAL 4 13.98 +/- 1.25 0.779% * 0.0783% (0.73 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 30 - QG2 VAL 4 11.87 +/- 1.66 1.513% * 0.0240% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - QG2 VAL 4 16.45 +/- 1.46 0.501% * 0.0654% (0.61 1.0 1.00 0.02 0.02) = 0.000% HA ASN 29 - QG2 VAL 4 14.08 +/- 1.32 0.766% * 0.0368% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QG2 VAL 4 13.23 +/- 0.72 0.898% * 0.0300% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - QG2 VAL 4 12.68 +/- 0.60 1.055% * 0.0189% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - QG2 VAL 4 37.32 +/-11.93 0.303% * 0.0484% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.717, support = 4.55, residual support = 119.0: O T HB VAL 38 - HA VAL 38 2.87 +/- 0.10 67.922% * 95.3215% (0.72 10.0 10.00 4.56 119.24) = 99.756% kept HB VAL 43 - HA VAL 38 8.98 +/- 1.79 4.120% * 3.5043% (0.36 1.0 1.00 1.47 3.60) = 0.222% kept QG MET 96 - HA VAL 38 18.71 +/- 7.31 9.247% * 0.0399% (0.30 1.0 1.00 0.02 0.02) = 0.006% T HB VAL 97 - HA VAL 38 19.94 +/- 7.17 0.908% * 0.3281% (0.25 1.0 10.00 0.02 0.02) = 0.005% T HB VAL 38 - HB3 SER 45 13.40 +/- 1.24 0.762% * 0.2959% (0.22 1.0 10.00 0.02 0.02) = 0.003% QB MET 18 - HA VAL 38 8.49 +/- 2.93 7.805% * 0.0210% (0.16 1.0 1.00 0.02 0.02) = 0.003% T HB VAL 97 - HB3 SER 45 16.75 +/- 5.40 0.978% * 0.1018% (0.08 1.0 10.00 0.02 0.02) = 0.002% HB2 LEU 31 - HA VAL 38 13.14 +/- 0.85 0.753% * 0.0953% (0.72 1.0 1.00 0.02 0.02) = 0.001% HB VAL 43 - HB3 SER 45 8.01 +/- 0.82 3.539% * 0.0148% (0.11 1.0 1.00 0.02 22.70) = 0.001% HG3 GLN 49 - HA VAL 38 18.05 +/- 1.73 0.307% * 0.0602% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HB3 SER 45 13.46 +/- 2.00 0.832% * 0.0187% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 SER 45 14.90 +/- 1.16 0.522% * 0.0296% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HB3 SER 45 16.08 +/- 5.22 1.132% * 0.0124% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA VAL 38 25.49 +/- 1.79 0.102% * 0.0981% (0.74 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HB3 SER 45 14.49 +/- 2.11 0.757% * 0.0065% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HB3 SER 45 22.46 +/- 1.51 0.150% * 0.0305% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA VAL 38 50.70 +/-13.59 0.116% * 0.0164% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HB3 SER 45 48.00 +/-11.14 0.047% * 0.0051% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.788, support = 4.45, residual support = 111.2: O T QG1 VAL 38 - HA VAL 38 2.11 +/- 0.07 81.837% * 33.4110% (0.80 10.0 10.00 4.63 119.24) = 92.938% kept T QG1 VAL 43 - HA VAL 38 6.35 +/- 1.18 4.300% * 31.3639% (0.78 1.0 10.00 1.92 3.60) = 4.584% kept T QG2 THR 10 - HB3 SER 45 8.03 +/- 1.79 2.995% * 10.3556% (0.25 1.0 10.00 3.26 3.27) = 1.054% kept T QG1 VAL 43 - HB3 SER 45 7.10 +/- 0.46 2.269% * 8.0170% (0.24 1.0 10.00 1.58 22.70) = 0.618% kept T QG2 THR 41 - HB3 SER 45 7.05 +/- 1.76 3.573% * 3.4934% (0.08 1.0 10.00 1.98 1.62) = 0.424% kept T QG2 THR 10 - HA VAL 38 10.45 +/- 1.54 0.872% * 12.5119% (0.80 1.0 10.00 0.75 0.02) = 0.371% kept T QG2 THR 62 - HB3 SER 45 10.69 +/- 2.65 1.398% * 0.0753% (0.18 1.0 10.00 0.02 0.02) = 0.004% T QG2 THR 106 - HA VAL 38 26.03 +/- 8.49 0.238% * 0.3161% (0.76 1.0 10.00 0.02 0.02) = 0.003% T QG1 VAL 38 - HB3 SER 45 12.74 +/- 1.62 0.575% * 0.1037% (0.25 1.0 10.00 0.02 0.02) = 0.002% T QG2 THR 62 - HA VAL 38 16.92 +/- 1.63 0.178% * 0.2426% (0.58 1.0 10.00 0.02 0.02) = 0.001% QG2 THR 41 - HA VAL 38 7.97 +/- 0.59 1.634% * 0.0114% (0.27 1.0 1.00 0.02 1.10) = 0.001% T QG2 THR 106 - HB3 SER 45 24.23 +/- 7.26 0.133% * 0.0981% (0.24 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.756, support = 4.67, residual support = 113.8: O T QG2 VAL 38 - HA VAL 38 2.88 +/- 0.19 65.283% * 50.8118% (0.80 10.0 10.00 4.68 119.24) = 90.979% kept T QG1 VAL 39 - HA VAL 38 5.31 +/- 0.42 11.689% * 19.0702% (0.30 1.0 10.00 5.53 86.14) = 6.114% kept T QG2 THR 10 - HB3 SER 45 8.03 +/- 1.79 5.790% * 13.1991% (0.21 1.0 10.00 3.26 3.27) = 2.096% kept T QG2 THR 10 - HA VAL 38 10.45 +/- 1.54 1.741% * 15.9474% (0.67 1.0 10.00 0.75 0.02) = 0.762% kept T QG1 VAL 97 - HA VAL 38 16.43 +/- 6.45 4.676% * 0.1907% (0.30 1.0 10.00 0.02 0.02) = 0.024% T QG2 VAL 38 - HB3 SER 45 11.39 +/- 1.77 1.519% * 0.1577% (0.25 1.0 10.00 0.02 0.02) = 0.007% T QD1 LEU 7 - HA VAL 38 11.97 +/- 1.49 1.073% * 0.2089% (0.33 1.0 10.00 0.02 0.02) = 0.006% T QG1 VAL 39 - HB3 SER 45 9.40 +/- 1.82 3.152% * 0.0592% (0.09 1.0 10.00 0.02 0.02) = 0.005% T QG1 VAL 97 - HB3 SER 45 13.62 +/- 4.55 2.481% * 0.0592% (0.09 1.0 10.00 0.02 0.02) = 0.004% T QD1 LEU 50 - HA VAL 38 16.76 +/- 1.74 0.385% * 0.1131% (0.18 1.0 10.00 0.02 0.02) = 0.001% T QD1 LEU 7 - HB3 SER 45 15.46 +/- 1.17 0.467% * 0.0648% (0.10 1.0 10.00 0.02 0.02) = 0.001% T QD1 LEU 50 - HB3 SER 45 16.74 +/- 0.69 0.353% * 0.0351% (0.06 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 73 - HA VAL 38 14.58 +/- 1.85 0.639% * 0.0191% (0.30 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA VAL 38 41.99 +/-11.18 0.196% * 0.0441% (0.69 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HB3 SER 45 15.54 +/- 1.91 0.484% * 0.0059% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 SER 45 39.86 +/- 9.29 0.071% * 0.0137% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.06 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 = 0.795, support = 4.55, residual support = 90.4: O T QG2 VAL 39 - HA VAL 39 2.70 +/- 0.35 68.678% * 58.6723% (0.80 10.0 10.00 4.65 93.42) = 96.627% kept T QG2 THR 10 - HA VAL 39 9.08 +/- 1.88 3.279% * 36.0219% (0.59 1.0 10.00 1.66 0.29) = 2.833% kept QD2 LEU 37 - HA VAL 39 6.13 +/- 0.41 6.963% * 2.8829% (0.41 1.0 1.00 1.91 26.93) = 0.481% kept T QG2 VAL 84 - HA VAL 39 11.64 +/- 1.39 1.024% * 0.6189% (0.85 1.0 10.00 0.02 0.02) = 0.015% QG2 ILE 9 - HA VAL 39 8.41 +/- 3.07 10.937% * 0.0573% (0.78 1.0 1.00 0.02 0.02) = 0.015% T QG1 VAL 84 - HA VAL 39 12.39 +/- 1.67 0.928% * 0.5563% (0.76 1.0 10.00 0.02 0.02) = 0.012% QD1 ILE 9 - HA VAL 39 8.53 +/- 2.86 5.038% * 0.0518% (0.71 1.0 1.00 0.02 0.02) = 0.006% T QD1 LEU 68 - HA VAL 39 14.28 +/- 1.72 0.567% * 0.3512% (0.48 1.0 10.00 0.02 0.02) = 0.005% T HG LEU 71 - HA VAL 39 21.10 +/- 1.37 0.173% * 0.5726% (0.78 1.0 10.00 0.02 0.02) = 0.002% QG2 ILE 79 - HA VAL 39 10.66 +/- 1.78 1.559% * 0.0615% (0.84 1.0 1.00 0.02 0.02) = 0.002% T QD1 LEU 50 - HA VAL 39 17.20 +/- 1.83 0.332% * 0.1381% (0.19 1.0 10.00 0.02 0.02) = 0.001% QD2 LEU 61 - HA VAL 39 15.78 +/- 2.84 0.521% * 0.0155% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.01 A, kept. Peak 282 (0.92, 3.87, 63.22 ppm): 8 chemical-shift based assignments, quality = 0.754, support = 4.48, residual support = 91.2: O T QG1 VAL 39 - HA VAL 39 2.29 +/- 0.34 63.348% * 49.2085% (0.80 10.0 10.00 4.46 93.42) = 90.232% kept T QG2 VAL 38 - HA VAL 39 3.52 +/- 0.81 23.889% * 11.5814% (0.19 1.0 10.00 5.32 86.14) = 8.008% kept T QG2 THR 10 - HA VAL 39 9.08 +/- 1.88 1.453% * 38.6086% (0.76 1.0 10.00 1.66 0.29) = 1.624% kept T QG1 VAL 97 - HA VAL 39 15.93 +/- 6.47 9.326% * 0.4921% (0.80 1.0 10.00 0.02 0.02) = 0.133% kept QD1 LEU 37 - HA VAL 39 7.97 +/- 0.24 1.603% * 0.0451% (0.74 1.0 1.00 0.02 26.93) = 0.002% QG1 VAL 73 - HA VAL 39 15.50 +/- 1.85 0.233% * 0.0492% (0.80 1.0 1.00 0.02 0.02) = 0.000% HG LEU 57 - HA VAL 39 20.84 +/- 1.73 0.091% * 0.0070% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA VAL 39 24.07 +/- 2.02 0.058% * 0.0080% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.95 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 = 5.21, residual support = 93.4: O T HB VAL 39 - HA VAL 39 2.87 +/- 0.12 86.686% * 98.4442% (0.62 10.0 10.00 5.21 93.42) = 99.979% kept T HG3 PRO 17 - HA VAL 39 15.21 +/- 3.88 0.875% * 0.7133% (0.45 1.0 10.00 0.02 0.02) = 0.007% QB GLU- 98 - HA VAL 39 16.66 +/- 6.86 4.728% * 0.1176% (0.74 1.0 1.00 0.02 0.02) = 0.007% QB LYS+ 32 - HA VAL 39 10.17 +/- 1.20 2.273% * 0.0660% (0.41 1.0 1.00 0.02 0.02) = 0.002% QB GLU- 89 - HA VAL 39 14.17 +/- 3.88 1.567% * 0.0877% (0.55 1.0 1.00 0.02 0.02) = 0.002% QB GLU- 101 - HA VAL 39 18.85 +/- 7.20 1.413% * 0.0660% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB VAL 82 - HA VAL 39 13.11 +/- 2.84 1.387% * 0.0660% (0.41 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 60 - HA VAL 39 16.14 +/- 2.25 0.550% * 0.1353% (0.85 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 58 - HA VAL 39 22.39 +/- 1.97 0.199% * 0.1176% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA VAL 39 23.95 +/- 1.60 0.157% * 0.1356% (0.85 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HA VAL 39 23.67 +/- 1.93 0.165% * 0.0509% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.466, support = 4.98, residual support = 92.0: O T QG2 VAL 39 - HB VAL 39 2.13 +/- 0.01 72.650% * 74.0605% (0.47 10.0 10.00 5.04 93.42) = 98.442% kept T QG2 THR 10 - HB VAL 39 7.68 +/- 1.97 3.306% * 20.5468% (0.35 1.0 10.00 0.75 0.29) = 1.243% kept QD2 LEU 37 - HB VAL 39 6.22 +/- 0.55 3.232% * 4.8755% (0.24 1.0 1.00 2.56 26.93) = 0.288% kept QG2 ILE 9 - HB VAL 39 7.54 +/- 2.93 12.252% * 0.0723% (0.46 1.0 1.00 0.02 0.02) = 0.016% QD1 ILE 9 - HB VAL 39 7.78 +/- 2.80 4.696% * 0.0654% (0.41 1.0 1.00 0.02 0.02) = 0.006% QG2 ILE 79 - HB VAL 39 9.31 +/- 1.77 1.201% * 0.0776% (0.49 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 84 - HB VAL 39 9.82 +/- 1.30 0.844% * 0.0781% (0.49 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - HB VAL 39 10.56 +/- 1.29 0.693% * 0.0702% (0.44 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - HB VAL 39 13.00 +/- 1.87 0.392% * 0.0443% (0.28 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB VAL 39 13.91 +/- 2.75 0.421% * 0.0195% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 39 19.01 +/- 1.63 0.109% * 0.0723% (0.46 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HB VAL 39 15.83 +/- 1.80 0.202% * 0.0174% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.46, support = 5.05, residual support = 91.8: O T QG1 VAL 39 - HB VAL 39 2.12 +/- 0.02 70.840% * 70.0164% (0.47 10.0 10.00 5.10 93.42) = 96.233% kept QG2 VAL 38 - HB VAL 39 3.53 +/- 0.83 22.847% * 4.9341% (0.11 1.0 1.00 5.99 86.14) = 2.187% kept T QG2 THR 10 - HB VAL 39 7.68 +/- 1.97 3.272% * 24.8238% (0.44 1.0 10.00 0.75 0.29) = 1.576% kept QD1 LEU 37 - HB VAL 39 7.80 +/- 0.49 1.518% * 0.0642% (0.43 1.0 1.00 0.02 26.93) = 0.002% QG1 VAL 97 - HB VAL 39 15.40 +/- 5.72 1.063% * 0.0700% (0.47 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - HB VAL 39 14.04 +/- 2.04 0.291% * 0.0700% (0.47 1.0 1.00 0.02 0.02) = 0.000% HG LEU 57 - HB VAL 39 18.91 +/- 1.74 0.108% * 0.0100% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB VAL 39 22.70 +/- 1.90 0.062% * 0.0114% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 0.786, support = 3.93, residual support = 109.7: O T QG1 VAL 38 - HB VAL 38 2.13 +/- 0.01 82.120% * 54.9998% (0.79 10.0 10.00 4.14 119.24) = 91.755% kept T QG1 VAL 43 - HB VAL 38 5.11 +/- 1.16 9.702% * 41.3552% (0.74 1.0 10.00 1.60 3.60) = 8.151% kept QG2 THR 10 - HB VAL 38 8.95 +/- 1.84 1.827% * 2.1026% (0.81 1.0 1.00 0.75 0.02) = 0.078% T QG2 THR 106 - HB VAL 38 25.79 +/- 8.49 0.606% * 0.5561% (0.80 1.0 10.00 0.02 0.02) = 0.007% T QG2 THR 62 - HB VAL 38 14.96 +/- 1.58 0.271% * 0.4687% (0.67 1.0 10.00 0.02 0.02) = 0.003% T QG2 THR 62 - HB VAL 97 15.19 +/- 5.10 1.116% * 0.1072% (0.15 1.0 10.00 0.02 0.02) = 0.002% T QG1 VAL 38 - HB VAL 97 16.76 +/- 5.57 0.586% * 0.1258% (0.18 1.0 10.00 0.02 0.02) = 0.001% T QG2 THR 10 - HB VAL 97 15.19 +/- 2.89 0.366% * 0.1283% (0.18 1.0 10.00 0.02 0.02) = 0.001% T QG2 THR 106 - HB VAL 97 19.72 +/- 4.36 0.230% * 0.1272% (0.18 1.0 10.00 0.02 0.02) = 0.001% QG2 THR 41 - HB VAL 38 7.82 +/- 0.71 1.816% * 0.0140% (0.20 1.0 1.00 0.02 1.10) = 0.001% QG1 VAL 43 - HB VAL 97 13.93 +/- 4.64 0.644% * 0.0119% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 41 - HB VAL 97 15.20 +/- 5.41 0.717% * 0.0032% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.791, support = 4.57, residual support = 118.7: O T HA VAL 38 - HB VAL 38 2.87 +/- 0.10 58.897% * 91.5824% (0.80 10.0 10.00 4.56 119.24) = 98.515% kept HA VAL 39 - HB VAL 38 5.15 +/- 0.39 11.391% * 7.0224% (0.22 1.0 1.00 5.47 86.14) = 1.461% kept T HB3 SER 45 - HB VAL 38 13.40 +/- 1.24 0.657% * 0.5977% (0.52 1.0 10.00 0.02 0.02) = 0.007% HA LYS+ 33 - HB VAL 38 7.47 +/- 0.86 3.886% * 0.0924% (0.81 1.0 1.00 0.02 0.02) = 0.007% T HA VAL 38 - HB VAL 97 19.94 +/- 7.17 0.831% * 0.2095% (0.18 1.0 10.00 0.02 0.02) = 0.003% T HB3 SER 45 - HB VAL 97 16.75 +/- 5.40 0.853% * 0.1368% (0.12 1.0 10.00 0.02 0.02) = 0.002% HB THR 41 - HB VAL 38 8.08 +/- 0.98 3.162% * 0.0206% (0.18 1.0 1.00 0.02 1.10) = 0.001% QB SER 95 - HB VAL 97 5.80 +/- 1.00 10.701% * 0.0047% (0.04 1.0 1.00 0.02 1.72) = 0.001% HA1 GLY 108 - HB VAL 38 34.72 +/-10.54 0.733% * 0.0414% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 27 - HB VAL 38 14.08 +/- 0.95 0.526% * 0.0486% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 38 15.80 +/- 1.24 0.370% * 0.0598% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 97 18.39 +/- 6.55 0.879% * 0.0211% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - HB VAL 97 20.54 +/- 7.97 1.611% * 0.0111% (0.10 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - HB VAL 38 11.20 +/- 1.49 1.243% * 0.0143% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HB VAL 38 17.39 +/- 4.71 0.573% * 0.0206% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 38 18.98 +/- 1.96 0.242% * 0.0486% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB VAL 97 19.40 +/- 7.07 1.335% * 0.0059% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB VAL 38 17.20 +/- 2.28 0.317% * 0.0162% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 97 22.10 +/- 5.86 0.304% * 0.0137% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HB VAL 97 18.58 +/- 6.67 0.802% * 0.0047% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 97 24.77 +/- 6.04 0.214% * 0.0111% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB VAL 97 27.94 +/- 4.78 0.091% * 0.0095% (0.08 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - HB VAL 97 22.48 +/- 5.90 0.238% * 0.0033% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB VAL 97 26.40 +/- 5.23 0.145% * 0.0037% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.488, support = 5.12, residual support = 91.2: O T HA VAL 39 - HB VAL 39 2.87 +/- 0.12 62.385% * 83.7890% (0.49 10.0 10.00 5.21 93.42) = 95.507% kept HB THR 41 - HB VAL 39 5.57 +/- 1.56 18.091% * 11.5003% (0.50 1.0 1.00 2.72 36.99) = 3.801% kept HA VAL 38 - HB VAL 39 5.55 +/- 0.26 8.785% * 4.2655% (0.09 1.0 1.00 5.76 86.14) = 0.685% kept HA LYS+ 33 - HB VAL 39 8.10 +/- 1.14 5.411% * 0.0188% (0.11 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 45 - HB VAL 39 10.71 +/- 1.93 1.634% * 0.0614% (0.36 1.0 1.00 0.02 0.02) = 0.002% HA1 GLY 108 - HB VAL 39 34.19 +/-10.57 0.956% * 0.0758% (0.44 1.0 1.00 0.02 0.02) = 0.001% QB SER 95 - HB VAL 39 17.07 +/- 4.82 0.678% * 0.0845% (0.50 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 17 - HB VAL 39 14.27 +/- 3.50 0.710% * 0.0317% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HB VAL 39 17.75 +/- 1.63 0.283% * 0.0614% (0.36 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HB VAL 39 21.31 +/- 6.01 0.541% * 0.0261% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HB VAL 39 21.28 +/- 2.39 0.177% * 0.0706% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HB VAL 39 16.66 +/- 1.54 0.350% * 0.0148% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.918, support = 4.12, residual support = 118.6: O T HB VAL 38 - QG1 VAL 38 2.13 +/- 0.01 61.646% * 85.3253% (0.92 10.0 10.00 4.14 119.24) = 99.418% kept T HB VAL 43 - QG1 VAL 38 7.81 +/- 1.60 2.376% * 10.7835% (0.49 1.0 10.00 0.48 3.60) = 0.484% kept T QB MET 18 - QG1 VAL 38 6.07 +/- 3.21 21.591% * 0.1619% (0.17 1.0 10.00 0.02 0.02) = 0.066% T HB VAL 38 - QG2 THR 106 25.79 +/- 8.49 0.476% * 0.7894% (0.85 1.0 10.00 0.02 0.02) = 0.007% T HB VAL 43 - QG2 THR 62 10.78 +/- 2.53 1.031% * 0.3097% (0.33 1.0 10.00 0.02 0.02) = 0.006% T HB VAL 97 - QG2 THR 62 15.19 +/- 5.10 0.877% * 0.1769% (0.19 1.0 10.00 0.02 0.02) = 0.003% T HB VAL 38 - QG2 THR 62 14.96 +/- 1.58 0.205% * 0.5874% (0.63 1.0 10.00 0.02 0.02) = 0.002% T HB VAL 97 - QG1 VAL 38 16.76 +/- 5.57 0.425% * 0.2570% (0.28 1.0 10.00 0.02 0.02) = 0.002% QG MET 96 - QG1 VAL 38 15.63 +/- 5.67 3.197% * 0.0315% (0.34 1.0 1.00 0.02 0.02) = 0.002% HG3 GLN 49 - QG2 THR 62 6.98 +/- 1.45 2.460% * 0.0335% (0.36 1.0 1.00 0.02 0.02) = 0.002% T HB VAL 43 - QG2 THR 106 24.23 +/- 6.42 0.160% * 0.4162% (0.45 1.0 10.00 0.02 0.02) = 0.001% HB2 LEU 31 - QG1 VAL 38 9.93 +/- 0.99 0.707% * 0.0853% (0.92 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 31 - QG2 THR 62 9.54 +/- 1.29 1.017% * 0.0587% (0.63 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 97 - QG2 THR 106 19.72 +/- 4.36 0.181% * 0.2378% (0.26 1.0 10.00 0.02 0.02) = 0.001% HG3 GLN 49 - QG2 THR 106 26.88 +/- 8.84 0.871% * 0.0450% (0.49 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 31 - QG2 THR 106 26.36 +/- 8.47 0.340% * 0.0789% (0.85 1.0 1.00 0.02 0.02) = 0.001% T QB MET 18 - QG2 THR 62 14.18 +/- 1.43 0.233% * 0.1114% (0.12 1.0 10.00 0.02 0.02) = 0.000% T QB MET 18 - QG2 THR 106 24.73 +/- 7.82 0.161% * 0.1498% (0.16 1.0 10.00 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 THR 62 12.12 +/- 1.61 0.372% * 0.0602% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QG2 THR 106 17.75 +/- 5.24 0.472% * 0.0292% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - QG1 VAL 38 14.14 +/- 1.73 0.241% * 0.0486% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QG2 THR 62 13.97 +/- 4.17 0.537% * 0.0217% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 THR 106 30.90 +/-10.22 0.142% * 0.0809% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - QG1 VAL 38 19.92 +/- 1.88 0.079% * 0.0874% (0.94 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 106 20.47 +/- 2.76 0.099% * 0.0116% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG1 VAL 38 42.64 +/-11.45 0.061% * 0.0125% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 62 42.74 +/-11.00 0.043% * 0.0086% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.56 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 = 0.985, support = 4.63, residual support = 119.0: O T HA VAL 38 - QG1 VAL 38 2.11 +/- 0.07 71.653% * 90.1458% (0.99 10.0 10.00 4.63 119.24) = 99.400% kept HA VAL 39 - QG1 VAL 38 4.96 +/- 0.40 6.307% * 5.8887% (0.28 1.0 1.00 4.66 86.14) = 0.572% kept T HB3 SER 45 - QG2 THR 62 10.69 +/- 2.65 1.225% * 0.4051% (0.44 1.0 10.00 0.02 0.02) = 0.008% T HB3 SER 45 - QG1 VAL 38 12.74 +/- 1.62 0.507% * 0.5884% (0.65 1.0 10.00 0.02 0.02) = 0.005% HA1 GLY 108 - QG2 THR 106 5.60 +/- 1.11 5.620% * 0.0377% (0.41 1.0 1.00 0.02 0.02) = 0.003% T HA VAL 38 - QG2 THR 106 26.03 +/- 8.49 0.210% * 0.8340% (0.91 1.0 10.00 0.02 0.02) = 0.003% HA LYS+ 33 - QG1 VAL 38 7.88 +/- 0.97 1.608% * 0.0910% (1.00 1.0 1.00 0.02 0.02) = 0.002% T HA VAL 38 - QG2 THR 62 16.92 +/- 1.63 0.155% * 0.6206% (0.68 1.0 10.00 0.02 0.02) = 0.001% T HB3 SER 45 - QG2 THR 106 24.23 +/- 7.26 0.116% * 0.5443% (0.60 1.0 10.00 0.02 0.02) = 0.001% HA LYS+ 33 - QG2 THR 106 25.06 +/- 8.10 0.623% * 0.0841% (0.92 1.0 1.00 0.02 0.02) = 0.001% HA LEU 68 - QG2 THR 62 9.91 +/- 1.54 1.034% * 0.0405% (0.44 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - QG2 THR 62 12.04 +/- 1.43 0.470% * 0.0626% (0.69 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 62 12.37 +/- 5.10 1.922% * 0.0139% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - QG1 VAL 38 8.19 +/- 0.65 1.306% * 0.0202% (0.22 1.0 1.00 0.02 1.10) = 0.000% HB3 SER 27 - QG2 THR 62 10.73 +/- 1.19 0.679% * 0.0329% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - QG2 THR 106 26.47 +/- 7.90 0.395% * 0.0443% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - QG1 VAL 38 12.80 +/- 1.10 0.347% * 0.0479% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 38 13.89 +/- 1.13 0.269% * 0.0588% (0.65 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 106 18.56 +/- 5.81 0.825% * 0.0187% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 62 12.15 +/- 1.34 0.438% * 0.0329% (0.36 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - QG1 VAL 38 15.02 +/- 4.46 0.677% * 0.0202% (0.22 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - QG1 VAL 38 9.72 +/- 1.56 0.971% * 0.0140% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 38 29.37 +/- 8.90 0.233% * 0.0408% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 38 16.52 +/- 1.63 0.173% * 0.0479% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 106 29.15 +/- 9.25 0.169% * 0.0443% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - QG2 THR 106 28.17 +/- 8.93 0.124% * 0.0544% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - QG1 VAL 38 14.03 +/- 2.41 0.314% * 0.0159% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - QG2 THR 106 30.92 +/-11.24 0.288% * 0.0147% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - QG2 THR 106 26.04 +/- 8.63 0.168% * 0.0234% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - QG2 THR 62 15.83 +/- 2.58 0.230% * 0.0139% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - QG2 THR 62 16.61 +/- 1.95 0.175% * 0.0174% (0.19 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - QG2 THR 62 13.47 +/- 0.94 0.298% * 0.0097% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 62 30.32 +/- 8.49 0.098% * 0.0281% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - QG2 THR 106 25.10 +/- 8.34 0.119% * 0.0187% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - QG2 THR 62 17.16 +/- 1.78 0.158% * 0.0110% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - QG2 THR 106 27.77 +/- 8.94 0.096% * 0.0130% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 0.971, support = 4.23, residual support = 117.9: O T QG2 VAL 38 - QG1 VAL 38 2.08 +/- 0.03 72.067% * 66.0534% (0.98 10.0 10.00 4.26 119.24) = 98.162% kept QG1 VAL 39 - QG1 VAL 38 4.90 +/- 0.74 6.783% * 7.3924% (0.49 1.0 1.00 4.51 86.14) = 1.034% kept T QG2 THR 10 - QG1 VAL 38 8.40 +/- 1.57 1.547% * 15.8867% (0.84 1.0 10.00 0.56 0.02) = 0.507% kept T QG2 THR 10 - QG2 THR 62 8.43 +/- 1.62 1.491% * 7.8634% (0.58 1.0 10.00 0.40 0.02) = 0.242% kept T QG1 VAL 97 - QG2 THR 62 12.49 +/- 3.93 2.829% * 0.2258% (0.33 1.0 10.00 0.02 0.02) = 0.013% T QG2 VAL 38 - QG2 THR 106 21.72 +/- 7.55 0.899% * 0.6111% (0.90 1.0 10.00 0.02 0.02) = 0.011% T QG1 VAL 97 - QG1 VAL 38 13.80 +/- 5.05 1.658% * 0.3280% (0.49 1.0 10.00 0.02 0.02) = 0.011% T QG2 THR 10 - QG2 THR 106 21.62 +/- 6.93 1.009% * 0.5262% (0.78 1.0 10.00 0.02 0.02) = 0.011% T QG2 VAL 38 - QG2 THR 62 12.79 +/- 1.31 0.348% * 0.4547% (0.67 1.0 10.00 0.02 0.02) = 0.003% T QG1 VAL 97 - QG2 THR 106 16.12 +/- 3.61 0.303% * 0.3035% (0.45 1.0 10.00 0.02 0.02) = 0.002% QG1 VAL 73 - QG2 THR 62 8.29 +/- 2.07 2.572% * 0.0226% (0.33 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 7 - QG1 VAL 38 8.65 +/- 1.65 1.277% * 0.0208% (0.31 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 50 - QG2 THR 62 8.29 +/- 1.82 3.655% * 0.0072% (0.11 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - QG1 VAL 38 10.99 +/- 1.63 0.590% * 0.0328% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 THR 106 16.78 +/- 2.25 0.208% * 0.0476% (0.71 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - QG2 THR 62 10.37 +/- 1.22 0.680% * 0.0143% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - QG2 THR 62 12.56 +/- 2.04 0.426% * 0.0226% (0.33 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - QG2 THR 106 23.29 +/- 7.75 0.287% * 0.0303% (0.45 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QG1 VAL 38 35.32 +/- 9.41 0.149% * 0.0515% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - QG2 THR 106 21.71 +/- 6.90 0.217% * 0.0303% (0.45 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - QG2 THR 106 23.45 +/- 7.91 0.238% * 0.0192% (0.28 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - QG1 VAL 38 12.75 +/- 1.70 0.367% * 0.0104% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - QG2 THR 106 24.44 +/- 8.11 0.322% * 0.0096% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 THR 62 35.54 +/- 9.06 0.076% * 0.0355% (0.52 1.0 1.00 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 = 0.839, support = 4.78, residual support = 113.5: O T HA VAL 38 - QG2 VAL 38 2.88 +/- 0.19 35.216% * 76.2881% (0.96 10.0 10.00 4.68 119.24) = 82.986% kept T HA VAL 39 - QG2 VAL 38 3.52 +/- 0.81 25.518% * 21.4003% (0.27 1.0 10.00 5.32 86.14) = 16.868% kept HB THR 41 - QG2 VAL 38 7.10 +/- 0.80 2.647% * 1.4053% (0.21 1.0 1.00 1.64 1.10) = 0.115% kept T HB3 SER 45 - QG2 VAL 38 11.39 +/- 1.77 0.797% * 0.4979% (0.62 1.0 10.00 0.02 0.02) = 0.012% HA LYS+ 33 - QG2 VAL 38 7.25 +/- 0.83 2.895% * 0.0770% (0.97 1.0 1.00 0.02 0.02) = 0.007% T HA VAL 38 - QG1 VAL 97 16.43 +/- 6.45 2.174% * 0.0531% (0.07 1.0 10.00 0.02 0.02) = 0.004% T HA VAL 39 - QG1 VAL 97 15.93 +/- 6.47 5.827% * 0.0149% (0.02 1.0 10.00 0.02 0.02) = 0.003% T HB3 SER 45 - QG1 VAL 97 13.62 +/- 4.55 1.303% * 0.0346% (0.04 1.0 10.00 0.02 0.02) = 0.001% HA1 GLY 108 - QG2 VAL 38 29.15 +/- 9.29 0.566% * 0.0345% (0.43 1.0 1.00 0.02 0.02) = 0.001% QB SER 95 - QG1 VAL 97 4.84 +/- 1.40 15.374% * 0.0012% (0.01 1.0 1.00 0.02 1.72) = 0.001% HA LEU 68 - QG2 VAL 38 13.71 +/- 1.42 0.355% * 0.0498% (0.62 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 27 - QG2 VAL 38 12.72 +/- 0.91 0.420% * 0.0405% (0.51 1.0 1.00 0.02 0.02) = 0.001% QB SER 95 - QG2 VAL 38 14.66 +/- 4.26 0.832% * 0.0171% (0.21 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - QG2 VAL 38 10.02 +/- 1.60 1.159% * 0.0119% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG2 VAL 38 16.52 +/- 1.88 0.223% * 0.0405% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 97 15.13 +/- 5.55 0.926% * 0.0054% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - QG2 VAL 38 14.14 +/- 2.27 0.360% * 0.0135% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 27 - QG1 VAL 97 17.06 +/- 6.31 0.961% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - QG1 VAL 97 15.26 +/- 5.96 1.476% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 97 18.32 +/- 4.79 0.289% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 97 20.53 +/- 4.87 0.194% * 0.0028% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG1 VAL 97 22.91 +/- 3.94 0.102% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.000% HD3 PRO 23 - QG1 VAL 97 18.66 +/- 4.99 0.233% * 0.0008% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - QG1 VAL 97 21.96 +/- 4.69 0.152% * 0.0009% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 0.872, support = 4.08, residual support = 117.5: O HB VAL 38 - QG2 VAL 38 2.13 +/- 0.01 40.810% * 97.3882% (0.89 10.0 4.11 119.24) = 97.889% kept O HB VAL 97 - QG1 VAL 97 2.12 +/- 0.02 41.490% * 2.0405% (0.02 10.0 2.57 37.07) = 2.085% kept QG MET 96 - QG1 VAL 97 4.92 +/- 0.79 4.645% * 0.1390% (0.02 1.0 1.11 5.50) = 0.016% HB VAL 43 - QG2 VAL 38 6.91 +/- 1.96 3.440% * 0.0514% (0.47 1.0 0.02 3.60) = 0.004% QB MET 18 - QG2 VAL 38 5.92 +/- 2.81 5.418% * 0.0185% (0.17 1.0 0.02 0.02) = 0.002% HB2 LEU 31 - QG2 VAL 38 9.70 +/- 0.88 0.476% * 0.0974% (0.89 1.0 0.02 0.02) = 0.001% QG MET 96 - QG2 VAL 38 15.41 +/- 5.58 1.035% * 0.0360% (0.33 1.0 0.02 0.02) = 0.001% HG3 GLN 49 - QG2 VAL 38 13.14 +/- 1.64 0.203% * 0.0555% (0.51 1.0 0.02 0.02) = 0.000% HB VAL 97 - QG2 VAL 38 16.36 +/- 5.47 0.248% * 0.0293% (0.27 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - QG2 VAL 38 19.22 +/- 1.80 0.060% * 0.0998% (0.91 1.0 0.02 0.02) = 0.000% HB VAL 38 - QG1 VAL 97 15.94 +/- 5.48 0.403% * 0.0068% (0.06 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - QG1 VAL 97 16.23 +/- 4.83 0.203% * 0.0068% (0.06 1.0 0.02 0.02) = 0.000% HB VAL 43 - QG1 VAL 97 13.82 +/- 4.72 0.369% * 0.0036% (0.03 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - QG1 VAL 97 20.50 +/- 4.98 0.160% * 0.0069% (0.06 1.0 0.02 0.02) = 0.000% QB MET 18 - QG1 VAL 97 15.45 +/- 5.23 0.795% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% HB VAL 114 - QG2 VAL 38 42.37 +/-11.98 0.068% * 0.0143% (0.13 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - QG1 VAL 97 15.70 +/- 3.37 0.166% * 0.0039% (0.04 1.0 0.02 0.02) = 0.000% HB VAL 114 - QG1 VAL 97 36.86 +/- 5.76 0.011% * 0.0010% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 2.55 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 = 0.945, support = 4.13, residual support = 114.2: O T QG1 VAL 38 - QG2 VAL 38 2.08 +/- 0.03 65.974% * 59.9379% (0.95 10.0 10.00 4.26 119.24) = 95.688% kept QG1 VAL 43 - QG2 VAL 38 4.81 +/- 1.63 20.918% * 4.5068% (0.89 1.0 1.00 1.60 3.60) = 2.281% kept T QG2 THR 10 - QG2 VAL 38 7.29 +/- 1.57 2.424% * 34.2563% (0.96 1.0 10.00 1.12 0.02) = 2.009% kept T QG2 THR 106 - QG2 VAL 38 21.72 +/- 7.55 0.855% * 0.6061% (0.96 1.0 10.00 0.02 0.02) = 0.013% T QG2 THR 62 - QG2 VAL 38 12.79 +/- 1.31 0.320% * 0.5108% (0.81 1.0 10.00 0.02 0.02) = 0.004% T QG2 THR 62 - QG1 VAL 97 12.49 +/- 3.93 2.722% * 0.0355% (0.06 1.0 10.00 0.02 0.02) = 0.002% T QG1 VAL 38 - QG1 VAL 97 13.80 +/- 5.05 1.580% * 0.0417% (0.07 1.0 10.00 0.02 0.02) = 0.002% QG2 THR 41 - QG2 VAL 38 6.86 +/- 0.52 1.984% * 0.0152% (0.24 1.0 1.00 0.02 1.10) = 0.001% T QG2 THR 10 - QG1 VAL 97 12.50 +/- 2.50 0.451% * 0.0425% (0.07 1.0 10.00 0.02 0.02) = 0.000% T QG2 THR 106 - QG1 VAL 97 16.12 +/- 3.61 0.282% * 0.0422% (0.07 1.0 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QG1 VAL 97 11.47 +/- 4.06 0.981% * 0.0039% (0.06 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 41 - QG1 VAL 97 12.47 +/- 4.79 1.509% * 0.0011% (0.02 1.0 1.00 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 = 0.835, support = 4.32, residual support = 86.1: O T QG2 VAL 39 - QG1 VAL 39 2.07 +/- 0.05 61.817% * 44.2433% (0.86 10.0 10.00 4.54 93.42) = 91.499% kept T QG2 THR 10 - QG1 VAL 39 6.01 +/- 1.91 6.045% * 31.6167% (0.61 1.0 10.00 2.01 0.29) = 6.394% kept T QD2 LEU 37 - QG1 VAL 39 6.11 +/- 0.47 2.592% * 23.8302% (0.53 1.0 10.00 1.76 26.93) = 2.066% kept QG2 ILE 9 - QG1 VAL 39 5.92 +/- 2.51 16.717% * 0.0438% (0.85 1.0 1.00 0.02 0.02) = 0.024% QD1 ILE 9 - QG1 VAL 39 6.10 +/- 2.45 7.148% * 0.0412% (0.80 1.0 1.00 0.02 0.02) = 0.010% QG2 ILE 79 - QG1 VAL 39 7.71 +/- 1.72 1.564% * 0.0422% (0.82 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 84 - QG1 VAL 39 8.42 +/- 1.44 1.198% * 0.0431% (0.84 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 84 - QG1 VAL 39 9.21 +/- 1.35 0.867% * 0.0431% (0.84 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - QG1 VAL 39 11.30 +/- 1.69 0.459% * 0.0307% (0.59 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - QG1 VAL 39 16.49 +/- 1.62 0.133% * 0.0373% (0.72 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - QG1 VAL 39 10.03 +/- 1.59 0.658% * 0.0069% (0.13 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - QG1 VAL 39 11.91 +/- 2.27 0.527% * 0.0078% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - QG1 VAL 39 13.15 +/- 1.76 0.275% * 0.0138% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 5.1, residual support = 93.4: O T HB VAL 39 - QG1 VAL 39 2.12 +/- 0.02 86.502% * 99.1272% (0.66 10.0 10.00 5.10 93.42) = 99.987% kept QB GLU- 98 - QG1 VAL 39 13.69 +/- 5.25 3.687% * 0.1163% (0.78 1.0 1.00 0.02 0.02) = 0.005% QB GLU- 89 - QG1 VAL 39 10.42 +/- 3.59 2.362% * 0.0891% (0.59 1.0 1.00 0.02 0.02) = 0.002% QB LYS+ 32 - QG1 VAL 39 7.63 +/- 1.39 2.608% * 0.0582% (0.39 1.0 1.00 0.02 0.02) = 0.002% HB VAL 82 - QG1 VAL 39 9.07 +/- 2.83 2.230% * 0.0582% (0.39 1.0 1.00 0.02 0.02) = 0.002% QB GLU- 60 - QG1 VAL 39 11.91 +/- 2.34 0.601% * 0.1286% (0.86 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 17 - QG1 VAL 39 11.54 +/- 3.25 0.828% * 0.0631% (0.42 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 101 - QG1 VAL 39 15.71 +/- 5.62 0.739% * 0.0682% (0.46 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 58 - QG1 VAL 39 17.12 +/- 2.04 0.186% * 0.1083% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG1 VAL 39 19.11 +/- 1.60 0.128% * 0.1294% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - QG1 VAL 39 19.14 +/- 1.77 0.131% * 0.0533% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.86 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 = 0.849, support = 4.4, residual support = 90.7: O T HA VAL 39 - QG1 VAL 39 2.29 +/- 0.34 65.420% * 75.1451% (0.86 10.0 10.00 4.46 93.42) = 94.102% kept HB THR 41 - QG1 VAL 39 5.79 +/- 1.77 22.142% * 10.6824% (0.87 1.0 1.00 2.82 36.99) = 4.528% kept T HA VAL 38 - QG1 VAL 39 5.31 +/- 0.42 5.321% * 13.2777% (0.15 1.0 10.00 5.53 86.14) = 1.352% kept T HB3 SER 45 - QG1 VAL 39 9.40 +/- 1.82 1.315% * 0.5505% (0.63 1.0 10.00 0.02 0.02) = 0.014% HA1 GLY 108 - QG1 VAL 39 28.80 +/- 8.79 0.992% * 0.0680% (0.78 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - QG1 VAL 39 8.15 +/- 1.12 2.385% * 0.0169% (0.19 1.0 1.00 0.02 0.02) = 0.001% QB SER 95 - QG1 VAL 39 14.49 +/- 3.99 0.490% * 0.0758% (0.87 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 17 - QG1 VAL 39 10.69 +/- 3.37 0.875% * 0.0285% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - QG1 VAL 39 15.33 +/- 1.61 0.220% * 0.0551% (0.63 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - QG1 VAL 39 17.96 +/- 5.04 0.459% * 0.0234% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG1 VAL 39 18.52 +/- 2.17 0.135% * 0.0633% (0.72 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - QG1 VAL 39 14.87 +/- 1.67 0.247% * 0.0133% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 0.724, support = 4.98, residual support = 88.4: O T HB VAL 39 - QG2 VAL 39 2.13 +/- 0.01 49.814% * 62.1652% (0.76 10.0 10.00 5.04 93.42) = 93.922% kept T HB VAL 82 - QG2 THR 10 3.54 +/- 1.41 27.684% * 5.0601% (0.06 1.0 10.00 5.31 13.65) = 4.249% kept T QB GLU- 60 - QG2 THR 10 6.44 +/- 2.11 3.359% * 10.3303% (0.14 1.0 10.00 1.85 3.79) = 1.052% kept T HB VAL 82 - QG2 VAL 39 9.68 +/- 2.95 0.893% * 11.9450% (0.45 1.0 10.00 0.66 0.02) = 0.324% kept T HB VAL 39 - QG2 THR 10 7.68 +/- 1.97 2.545% * 3.2346% (0.11 1.0 10.00 0.75 0.29) = 0.250% kept T HG3 PRO 17 - QG2 THR 10 8.84 +/- 1.73 1.046% * 5.4938% (0.07 1.0 10.00 2.10 0.02) = 0.174% kept QB GLU- 98 - QG2 VAL 39 13.47 +/- 5.79 4.145% * 0.0730% (0.90 1.0 1.00 0.02 0.02) = 0.009% T QB GLU- 101 - QG2 VAL 39 15.54 +/- 6.15 0.591% * 0.4280% (0.53 1.0 10.00 0.02 0.02) = 0.008% T QB GLU- 60 - QG2 VAL 39 12.55 +/- 2.20 0.282% * 0.8062% (0.99 1.0 10.00 0.02 0.02) = 0.007% QB LYS+ 32 - QG2 VAL 39 7.56 +/- 1.40 1.601% * 0.0365% (0.45 1.0 1.00 0.02 0.02) = 0.002% QB GLU- 89 - QG2 VAL 39 10.78 +/- 3.57 0.972% * 0.0559% (0.69 1.0 1.00 0.02 0.02) = 0.002% T QB GLU- 101 - QG2 THR 10 15.82 +/- 4.67 0.328% * 0.0594% (0.07 1.0 10.00 0.02 0.02) = 0.001% QB LYS+ 32 - QG2 THR 10 6.96 +/- 2.54 3.325% * 0.0051% (0.06 1.0 1.00 0.02 1.84) = 0.001% QB GLU- 89 - QG2 THR 10 7.04 +/- 2.03 2.064% * 0.0078% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - QG2 VAL 39 13.22 +/- 3.07 0.280% * 0.0396% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG2 VAL 39 18.22 +/- 1.73 0.085% * 0.0679% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG2 VAL 39 19.83 +/- 1.61 0.070% * 0.0812% (1.00 1.0 1.00 0.02 0.02) = 0.000% T HG3 GLU- 3 - QG2 THR 10 17.69 +/- 1.05 0.092% * 0.0464% (0.06 1.0 10.00 0.02 0.02) = 0.000% QB GLU- 98 - QG2 THR 10 13.24 +/- 3.01 0.306% * 0.0101% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - QG2 THR 10 11.80 +/- 1.53 0.319% * 0.0094% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - QG2 VAL 39 20.17 +/- 2.00 0.071% * 0.0334% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG2 THR 10 16.34 +/- 1.53 0.128% * 0.0113% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 = 0.981, support = 3.81, residual support = 75.4: O T HA VAL 39 - QG2 VAL 39 2.70 +/- 0.35 44.345% * 43.2425% (0.99 10.0 10.00 4.65 93.42) = 68.469% kept T HB THR 41 - QG2 VAL 39 4.32 +/- 1.13 19.906% * 42.2626% (1.00 1.0 10.00 1.94 36.99) = 30.038% kept T HB3 SER 45 - QG2 THR 10 8.03 +/- 1.79 3.401% * 4.3958% (0.10 1.0 10.00 3.26 3.27) = 0.534% kept HA VAL 38 - QG2 VAL 39 5.75 +/- 0.42 5.823% * 1.9137% (0.18 1.0 1.00 5.01 86.14) = 0.398% kept T HA VAL 39 - QG2 THR 10 9.08 +/- 1.88 2.111% * 4.9791% (0.14 1.0 10.00 1.66 0.29) = 0.375% kept T HB THR 41 - QG2 THR 10 10.01 +/- 2.44 1.961% * 2.2172% (0.14 1.0 10.00 0.73 0.02) = 0.155% kept T HA VAL 38 - QG2 THR 10 10.45 +/- 1.54 1.048% * 0.3976% (0.02 1.0 10.00 0.75 0.02) = 0.015% HB3 SER 45 - QG2 VAL 39 8.71 +/- 2.46 2.843% * 0.0317% (0.73 1.0 1.00 0.02 0.02) = 0.003% T HA LEU 68 - QG2 VAL 39 16.05 +/- 1.56 0.277% * 0.3168% (0.73 1.0 10.00 0.02 0.02) = 0.003% HA LYS+ 33 - QG2 VAL 39 7.57 +/- 1.51 7.282% * 0.0097% (0.22 1.0 1.00 0.02 0.02) = 0.003% HA1 GLY 108 - QG2 VAL 39 28.63 +/- 9.42 1.253% * 0.0391% (0.90 1.0 1.00 0.02 0.02) = 0.002% QB SER 95 - QG2 VAL 39 14.24 +/- 4.60 1.091% * 0.0436% (1.00 1.0 1.00 0.02 0.02) = 0.002% T HA LEU 68 - QG2 THR 10 12.16 +/- 1.51 0.789% * 0.0440% (0.10 1.0 10.00 0.02 0.02) = 0.001% HD2 PRO 17 - QG2 VAL 39 12.36 +/- 3.30 0.743% * 0.0164% (0.38 1.0 1.00 0.02 0.02) = 0.000% T HA1 GLY 64 - QG2 THR 10 12.37 +/- 1.79 0.688% * 0.0106% (0.02 1.0 10.00 0.02 0.02) = 0.000% QB SER 103 - QG2 VAL 39 17.87 +/- 5.64 0.468% * 0.0135% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG2 VAL 39 18.97 +/- 2.16 0.168% * 0.0364% (0.84 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 THR 10 8.52 +/- 1.61 2.435% * 0.0023% (0.05 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - QG2 THR 10 13.27 +/- 2.12 0.654% * 0.0061% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - QG2 VAL 39 14.78 +/- 1.61 0.365% * 0.0076% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 THR 10 9.91 +/- 2.17 1.621% * 0.0013% (0.03 1.0 1.00 0.02 1.24) = 0.000% HB3 SER 67 - QG2 THR 10 16.13 +/- 2.08 0.305% * 0.0051% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 10 29.14 +/- 8.32 0.135% * 0.0054% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - QG2 THR 10 17.92 +/- 4.83 0.288% * 0.0019% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.01 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 = 91.3: O T HB VAL 43 - HA VAL 43 2.58 +/- 0.21 93.377% * 99.6603% (0.97 10.0 10.00 4.00 91.26) = 99.994% kept HB VAL 38 - HA VAL 43 8.13 +/- 0.81 3.412% * 0.0896% (0.87 1.0 1.00 0.02 3.60) = 0.003% HB2 LEU 31 - HA VAL 43 10.51 +/- 0.97 1.635% * 0.0896% (0.87 1.0 1.00 0.02 0.02) = 0.002% HB2 LEU 28 - HA VAL 43 11.70 +/- 1.39 1.233% * 0.0319% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA VAL 43 21.27 +/- 1.40 0.180% * 0.0863% (0.84 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - HA VAL 43 21.99 +/- 1.37 0.163% * 0.0425% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 91.3: O T HA VAL 43 - HB VAL 43 2.58 +/- 0.21 99.516% * 99.9135% (0.46 10.0 10.00 4.00 91.26) = 100.000% kept HA2 GLY 59 - HB VAL 43 16.03 +/- 1.76 0.484% * 0.0865% (0.39 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.982, support = 3.93, residual support = 85.4: O T HB VAL 43 - QG1 VAL 43 2.12 +/- 0.02 86.203% * 61.9594% (1.00 10.0 10.00 4.10 91.26) = 93.350% kept T HB VAL 38 - QG1 VAL 43 5.11 +/- 1.16 10.037% * 37.8898% (0.76 1.0 10.00 1.60 3.60) = 6.647% kept HB2 LEU 31 - QG1 VAL 43 7.89 +/- 1.27 2.250% * 0.0475% (0.76 1.0 1.00 0.02 0.02) = 0.002% HB2 LEU 28 - QG1 VAL 43 9.67 +/- 1.45 1.214% * 0.0255% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 56 - QG1 VAL 43 17.97 +/- 1.73 0.155% * 0.0451% (0.73 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - QG1 VAL 43 18.47 +/- 1.73 0.141% * 0.0327% (0.53 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 = 4.1, residual support = 91.3: O T HA VAL 43 - QG1 VAL 43 2.38 +/- 0.33 99.394% * 99.9154% (0.95 10.0 10.00 4.10 91.26) = 99.999% kept HA2 GLY 59 - QG1 VAL 43 13.84 +/- 1.44 0.606% * 0.0846% (0.80 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.22 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 = 0.972, support = 4.74, residual support = 86.8: O QG1 VAL 43 - QG2 VAL 43 2.03 +/- 0.07 73.890% * 65.8880% (0.99 10.0 1.00 4.87 91.26) = 94.860% kept T QG2 THR 41 - QG2 VAL 43 5.11 +/- 0.77 6.418% * 24.9493% (0.38 1.0 10.00 2.75 5.01) = 3.120% kept QG1 VAL 38 - QG2 VAL 43 5.92 +/- 1.32 14.953% * 6.2939% (1.00 1.0 1.00 1.90 3.60) = 1.834% kept QG2 THR 10 - QG2 VAL 43 6.75 +/- 1.42 3.435% * 2.7618% (1.00 1.0 1.00 0.83 0.02) = 0.185% kept QG2 THR 62 - QG2 VAL 43 9.56 +/- 1.74 1.054% * 0.0457% (0.69 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 106 - QG2 VAL 43 20.51 +/- 5.80 0.250% * 0.0614% (0.92 1.0 1.00 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 = 4.84, residual support = 90.8: O T HB VAL 43 - QG2 VAL 43 2.12 +/- 0.02 85.700% * 95.6210% (0.97 10.0 10.00 4.86 91.26) = 99.497% kept HB VAL 38 - QG2 VAL 43 5.45 +/- 1.28 9.949% * 4.1390% (0.87 1.0 1.00 0.96 3.60) = 0.500% kept HB2 LEU 31 - QG2 VAL 43 7.27 +/- 1.05 2.458% * 0.0859% (0.87 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 28 - QG2 VAL 43 8.97 +/- 1.65 1.638% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 56 - QG2 VAL 43 18.67 +/- 1.50 0.133% * 0.0828% (0.84 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - QG2 VAL 43 19.12 +/- 1.29 0.122% * 0.0407% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.82 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 = 4.86, residual support = 91.3: O T HA VAL 43 - QG2 VAL 43 3.00 +/- 0.34 98.934% * 99.9173% (0.92 10.0 10.00 4.86 91.26) = 99.999% kept HA2 GLY 59 - QG2 VAL 43 14.04 +/- 1.50 1.066% * 0.0827% (0.76 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.23 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 = 0.835, support = 4.18, residual support = 71.4: O T QG2 VAL 73 - QG1 VAL 73 2.02 +/- 0.07 60.975% * 77.4778% (0.84 10.0 10.00 4.20 71.80) = 99.462% kept T QD1 LEU 57 - QG1 VAL 73 8.22 +/- 1.10 1.019% * 22.0473% (0.83 1.0 10.00 0.57 0.02) = 0.473% kept QD1 ILE 79 - QG1 VAL 73 3.30 +/- 1.53 35.381% * 0.0773% (0.83 1.0 1.00 0.02 3.22) = 0.058% T QG2 THR 10 - QG1 VAL 73 8.96 +/- 1.58 0.978% * 0.2611% (0.28 1.0 10.00 0.02 0.02) = 0.005% QG2 VAL 4 - QG1 VAL 73 8.15 +/- 0.95 1.142% * 0.0773% (0.83 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 82 - QG1 VAL 73 10.58 +/- 1.67 0.506% * 0.0592% (0.64 1.0 1.00 0.02 0.02) = 0.001% Distance limit 2.50 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 = 3.78, residual support = 71.8: O T HA VAL 73 - QG1 VAL 73 2.52 +/- 0.35 99.512% * 99.9722% (0.84 10.0 10.00 3.78 71.80) = 100.000% kept HB2 PHE 16 - QG1 VAL 73 15.27 +/- 1.50 0.488% * 0.0278% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.553, support = 3.3, residual support = 71.2: O T HB VAL 73 - HA VAL 73 2.83 +/- 0.26 65.797% * 95.3599% (0.55 10.0 10.00 3.32 71.80) = 99.184% kept HB3 LYS+ 58 - HA VAL 73 5.65 +/- 1.51 13.629% * 3.0978% (0.30 1.0 1.00 1.20 0.02) = 0.667% kept QD LYS+ 58 - HA VAL 73 5.99 +/- 1.21 11.186% * 0.7680% (0.17 1.0 1.00 0.52 0.02) = 0.136% kept QD LYS+ 66 - HA VAL 73 9.76 +/- 1.22 2.009% * 0.1287% (0.75 1.0 1.00 0.02 0.02) = 0.004% HB3 GLN 49 - HA VAL 73 9.69 +/- 1.00 1.927% * 0.1223% (0.71 1.0 1.00 0.02 0.02) = 0.004% HB2 LEU 57 - HA VAL 73 10.80 +/- 1.09 1.313% * 0.0520% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 37 - HA VAL 73 19.71 +/- 2.11 0.249% * 0.1626% (0.95 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 34 - HA VAL 73 13.01 +/- 1.08 0.759% * 0.0520% (0.30 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 34 - HA VAL 73 14.08 +/- 1.21 0.615% * 0.0632% (0.37 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 33 - HA VAL 73 16.05 +/- 1.71 0.413% * 0.0886% (0.52 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 47 - HA VAL 73 12.73 +/- 1.88 1.048% * 0.0333% (0.19 1.0 1.00 0.02 0.02) = 0.001% HB2 ARG+ 47 - HA VAL 73 13.00 +/- 1.64 0.810% * 0.0295% (0.17 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA VAL 73 50.14 +/-14.22 0.246% * 0.0420% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.631, support = 3.76, residual support = 71.4: O T QG1 VAL 73 - HA VAL 73 2.52 +/- 0.35 68.866% * 96.9489% (0.63 10.0 10.00 3.78 71.80) = 99.421% kept QD1 LEU 7 - HA VAL 73 4.20 +/- 0.98 28.094% * 1.3235% (0.19 1.0 1.00 0.89 0.02) = 0.554% kept T QG2 THR 10 - HA VAL 73 11.02 +/- 1.62 1.214% * 1.2788% (0.84 1.0 10.00 0.02 0.02) = 0.023% QG2 VAL 38 - HA VAL 73 13.76 +/- 2.23 0.514% * 0.1344% (0.88 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 39 - HA VAL 73 14.98 +/- 1.87 0.376% * 0.0969% (0.63 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 97 - HA VAL 73 18.69 +/- 4.43 0.318% * 0.0969% (0.63 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA VAL 73 44.39 +/-12.84 0.302% * 0.0909% (0.59 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - HA VAL 73 16.24 +/- 2.00 0.316% * 0.0297% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 4.24, residual support = 68.2: O T QG2 VAL 73 - HA VAL 73 2.49 +/- 0.36 62.823% * 90.1643% (0.98 10.0 10.00 4.36 71.80) = 94.747% kept QD1 ILE 79 - HA VAL 73 3.94 +/- 1.39 33.784% * 9.2818% (0.97 1.0 1.00 2.07 3.22) = 5.245% kept T QG2 THR 10 - HA VAL 73 11.02 +/- 1.62 0.877% * 0.3024% (0.33 1.0 10.00 0.02 0.02) = 0.004% QD1 LEU 57 - HA VAL 73 9.51 +/- 0.85 1.236% * 0.0896% (0.97 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 4 - HA VAL 73 10.47 +/- 0.49 0.843% * 0.0896% (0.97 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 82 - HA VAL 73 13.00 +/- 1.34 0.437% * 0.0724% (0.78 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.33 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 = 3.24, residual support = 71.8: O QG1 VAL 73 - HB VAL 73 2.11 +/- 0.02 97.759% * 99.1591% (0.57 10.0 1.00 3.24 71.80) = 99.997% kept T QD1 LEU 37 - HB VAL 73 15.09 +/- 1.94 0.325% * 0.4049% (0.23 1.0 10.00 0.02 0.02) = 0.001% QG2 THR 10 - HB VAL 73 11.54 +/- 1.69 0.782% * 0.1026% (0.59 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 38 - HB VAL 73 13.18 +/- 1.94 0.471% * 0.0862% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HB VAL 73 14.74 +/- 1.62 0.320% * 0.0992% (0.57 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HB VAL 73 18.82 +/- 4.35 0.245% * 0.0992% (0.57 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB VAL 73 44.34 +/-12.70 0.098% * 0.0488% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 3.69, residual support = 71.8: O T QG2 VAL 73 - HB VAL 73 2.12 +/- 0.02 72.135% * 99.5942% (0.68 10.0 10.00 3.69 71.80) = 99.962% kept QD1 ILE 79 - HB VAL 73 4.37 +/- 1.52 25.426% * 0.0998% (0.68 1.0 1.00 0.02 3.22) = 0.035% QG2 VAL 4 - HB VAL 73 8.94 +/- 0.56 1.002% * 0.0998% (0.68 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 57 - HB VAL 73 10.76 +/- 0.90 0.601% * 0.0998% (0.68 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 82 - HB VAL 73 13.66 +/- 1.26 0.278% * 0.0725% (0.49 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB VAL 73 11.54 +/- 1.69 0.557% * 0.0339% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 3.32, residual support = 71.8: O T HA VAL 73 - HB VAL 73 2.83 +/- 0.26 99.626% * 99.9775% (0.67 10.0 10.00 3.32 71.80) = 100.000% kept HB2 PHE 16 - HB VAL 73 18.79 +/- 1.58 0.374% * 0.0225% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.32 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 = 4.2, residual support = 71.8: O T QG1 VAL 73 - QG2 VAL 73 2.02 +/- 0.07 96.106% * 99.5688% (0.93 10.0 10.00 4.20 71.80) = 99.997% kept QG2 THR 10 - QG2 VAL 73 9.12 +/- 1.21 1.331% * 0.0919% (0.86 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 39 - QG2 VAL 73 11.60 +/- 1.48 0.615% * 0.0996% (0.93 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 38 - QG2 VAL 73 10.28 +/- 1.78 0.922% * 0.0596% (0.55 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 97 - QG2 VAL 73 15.55 +/- 3.78 0.356% * 0.0996% (0.93 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - QG2 VAL 73 12.05 +/- 1.77 0.565% * 0.0512% (0.48 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QG2 VAL 73 36.91 +/-10.45 0.106% * 0.0293% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.76 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 = 3.69, residual support = 71.7: O HB VAL 73 - QG2 VAL 73 2.12 +/- 0.02 87.795% * 97.3409% (0.75 10.0 3.69 71.80) = 99.894% kept HB3 LYS+ 58 - QG2 VAL 73 6.59 +/- 1.26 4.130% * 2.0779% (0.28 1.0 1.15 0.02) = 0.100% kept QD LYS+ 66 - QG2 VAL 73 8.55 +/- 1.03 1.550% * 0.0721% (0.55 1.0 0.02 0.02) = 0.001% HB3 GLN 49 - QG2 VAL 73 8.95 +/- 1.03 1.456% * 0.0670% (0.52 1.0 0.02 0.02) = 0.001% HG2 LYS+ 34 - QG2 VAL 73 8.81 +/- 0.91 1.354% * 0.0620% (0.48 1.0 0.02 0.02) = 0.001% HD3 LYS+ 34 - QG2 VAL 73 9.78 +/- 1.08 1.009% * 0.0721% (0.55 1.0 0.02 0.02) = 0.001% HD3 LYS+ 33 - QG2 VAL 73 11.98 +/- 1.39 0.554% * 0.0925% (0.71 1.0 0.02 0.02) = 0.001% HB3 LEU 37 - QG2 VAL 73 14.78 +/- 1.76 0.302% * 0.1064% (0.82 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - QG2 VAL 73 11.14 +/- 1.38 0.721% * 0.0393% (0.30 1.0 0.02 0.02) = 0.000% HB2 LEU 57 - QG2 VAL 73 10.65 +/- 1.01 0.771% * 0.0223% (0.17 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - QG2 VAL 73 16.62 +/- 3.61 0.306% * 0.0252% (0.19 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - QG2 VAL 73 53.92 +/-12.73 0.052% * 0.0223% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.11 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 = 4.36, residual support = 71.8: O T HA VAL 73 - QG2 VAL 73 2.49 +/- 0.36 100.000% *100.0000% (0.88 10.0 10.00 4.36 71.80) = 100.000% kept Distance limit 3.32 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 = 3.62, residual support = 45.1: O T HB VAL 82 - HA VAL 82 2.55 +/- 0.26 82.689% * 99.4518% (0.81 10.0 10.00 3.62 45.08) = 99.989% kept QB LYS+ 32 - HA VAL 82 9.10 +/- 3.02 2.846% * 0.0995% (0.81 1.0 1.00 0.02 0.02) = 0.003% QB GLU- 60 - HA VAL 82 8.80 +/- 1.63 3.630% * 0.0387% (0.32 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 17 - HA VAL 82 12.53 +/- 1.97 1.210% * 0.0975% (0.80 1.0 1.00 0.02 0.02) = 0.001% HG LEU 35 - HA VAL 82 10.31 +/- 3.50 3.564% * 0.0257% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 35 - HA VAL 82 9.99 +/- 2.89 2.918% * 0.0257% (0.21 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 32 - HA VAL 82 11.83 +/- 2.66 1.089% * 0.0667% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 50 - HA VAL 82 12.72 +/- 0.95 0.744% * 0.0788% (0.64 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 58 - HA VAL 82 15.92 +/- 1.20 0.432% * 0.0667% (0.55 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HA VAL 82 14.70 +/- 4.01 0.726% * 0.0139% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA VAL 82 21.69 +/- 1.18 0.152% * 0.0352% (0.29 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 3.62, residual support = 45.1: O T HA VAL 82 - HB VAL 82 2.55 +/- 0.26 96.501% * 99.6235% (0.92 10.0 10.00 3.62 45.08) = 99.999% kept HB THR 62 - HB VAL 82 12.03 +/- 2.37 1.771% * 0.0189% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - HB VAL 82 18.21 +/- 1.26 0.329% * 0.0968% (0.89 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 55 - HB VAL 82 16.23 +/- 1.99 0.490% * 0.0568% (0.52 1.0 1.00 0.02 0.02) = 0.000% HA SER 95 - HB VAL 82 16.91 +/- 2.80 0.489% * 0.0525% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 75 - HB VAL 82 19.19 +/- 0.84 0.252% * 0.0333% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HB VAL 82 36.37 +/- 9.74 0.116% * 0.0698% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HB VAL 82 42.09 +/- 9.57 0.052% * 0.0484% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.64 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 = 0.624, support = 4.0, residual support = 62.6: O T HA VAL 84 - HB VAL 84 2.40 +/- 0.24 85.418% * 96.2348% (0.63 10.0 10.00 4.00 62.75) = 99.613% kept HA THR 85 - HB VAL 84 5.22 +/- 0.31 9.686% * 3.2513% (0.14 1.0 1.00 3.03 29.66) = 0.382% kept HA GLU- 89 - HB VAL 84 10.56 +/- 2.66 2.462% * 0.0890% (0.58 1.0 1.00 0.02 0.02) = 0.003% HA GLU- 98 - HB VAL 84 15.78 +/- 5.01 0.968% * 0.0962% (0.63 1.0 1.00 0.02 0.02) = 0.001% HB THR 14 - HB VAL 84 13.91 +/- 1.29 0.550% * 0.0931% (0.61 1.0 1.00 0.02 0.02) = 0.001% HA LEU 37 - HB VAL 84 14.72 +/- 1.92 0.517% * 0.0890% (0.58 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 72 - HB VAL 84 17.71 +/- 3.16 0.361% * 0.0191% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HB VAL 84 59.08 +/-13.26 0.015% * 0.0945% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB VAL 84 51.43 +/-12.16 0.024% * 0.0329% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 62.7: O T HB VAL 84 - HA VAL 84 2.40 +/- 0.24 94.487% * 99.7044% (0.96 10.0 10.00 4.00 62.75) = 99.997% kept HB2 GLN 49 - HA VAL 84 10.49 +/- 0.81 1.290% * 0.0990% (0.95 1.0 1.00 0.02 0.02) = 0.001% HG2 MET 46 - HA VAL 84 7.45 +/- 0.98 3.805% * 0.0222% (0.21 1.0 1.00 0.02 36.08) = 0.001% HB3 TYR 22 - HA VAL 84 18.26 +/- 1.14 0.244% * 0.0979% (0.94 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 19 - HA VAL 84 20.36 +/- 1.69 0.174% * 0.0764% (0.73 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.01 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 = 4.23, residual support = 45.1: O T HB VAL 82 - QG1 VAL 82 2.12 +/- 0.02 65.975% * 99.4427% (0.79 10.0 10.00 4.23 45.08) = 99.984% kept QB GLU- 60 - QG1 VAL 82 6.05 +/- 1.43 6.779% * 0.0609% (0.49 1.0 1.00 0.02 0.02) = 0.006% QB GLU- 89 - QG1 VAL 82 5.02 +/- 2.23 21.111% * 0.0136% (0.11 1.0 1.00 0.02 0.02) = 0.004% QB LYS+ 32 - QG1 VAL 82 8.20 +/- 2.22 1.620% * 0.0994% (0.79 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 17 - QG1 VAL 82 11.60 +/- 2.32 0.703% * 0.1001% (0.80 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 50 - QG1 VAL 82 10.25 +/- 1.05 0.652% * 0.0528% (0.42 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 58 - QG1 VAL 82 12.38 +/- 1.43 0.392% * 0.0870% (0.69 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 32 - QG1 VAL 82 10.41 +/- 1.93 0.720% * 0.0412% (0.33 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - QG1 VAL 82 12.03 +/- 3.87 1.055% * 0.0279% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - QG1 VAL 82 10.20 +/- 2.27 0.876% * 0.0176% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - QG1 VAL 82 18.00 +/- 1.41 0.117% * 0.0568% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 = 3.31, residual support = 45.1: O T HA VAL 82 - QG1 VAL 82 2.96 +/- 0.32 87.745% * 99.4717% (0.58 10.0 10.00 3.31 45.08) = 99.993% kept HB THR 62 - QG1 VAL 82 9.22 +/- 2.06 6.040% * 0.0467% (0.27 1.0 1.00 0.02 0.02) = 0.003% HB2 SER 27 - QG1 VAL 82 14.91 +/- 1.11 0.801% * 0.1367% (0.80 1.0 1.00 0.02 0.02) = 0.001% HA LEU 35 - QG1 VAL 82 11.29 +/- 1.75 2.173% * 0.0305% (0.18 1.0 1.00 0.02 0.02) = 0.001% HA SER 95 - QG1 VAL 82 13.80 +/- 2.81 1.270% * 0.0381% (0.22 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 55 - QG1 VAL 82 13.92 +/- 1.70 1.085% * 0.0423% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 109 - QG1 VAL 82 30.16 +/- 8.16 0.229% * 0.1188% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 75 - QG1 VAL 82 16.59 +/- 0.85 0.548% * 0.0211% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - QG1 VAL 82 34.88 +/- 8.03 0.109% * 0.0941% (0.55 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.04 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 = 0.983, support = 4.35, residual support = 62.5: O T HB VAL 84 - QG1 VAL 84 2.12 +/- 0.01 94.369% * 79.1731% (0.99 10.0 10.00 4.36 62.75) = 98.904% kept T HG2 MET 46 - QG1 VAL 84 6.49 +/- 0.84 4.141% * 19.9183% (0.25 1.0 10.00 3.02 36.08) = 1.092% kept T HB3 TYR 22 - QG1 VAL 84 15.01 +/- 1.22 0.289% * 0.7709% (0.97 1.0 10.00 0.02 0.02) = 0.003% HB2 GLN 49 - QG1 VAL 84 9.97 +/- 0.91 1.023% * 0.0797% (1.00 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 19 - QG1 VAL 84 17.82 +/- 1.46 0.177% * 0.0580% (0.73 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 0.936, support = 4.28, residual support = 60.4: O T HA VAL 84 - QG1 VAL 84 2.95 +/- 0.30 53.168% * 77.9120% (0.97 10.0 10.00 4.36 62.75) = 94.140% kept HA THR 85 - QG1 VAL 84 3.50 +/- 0.62 38.885% * 4.8990% (0.31 1.0 1.00 3.93 29.66) = 4.329% kept T HA GLU- 89 - QG1 VAL 84 9.43 +/- 2.40 4.218% * 15.4160% (0.98 1.0 10.00 0.39 0.02) = 1.478% kept T HA GLU- 98 - QG1 VAL 84 13.11 +/- 4.33 1.647% * 0.8002% (0.99 1.0 10.00 0.02 0.02) = 0.030% T HA LEU 37 - QG1 VAL 84 11.76 +/- 1.64 1.202% * 0.7913% (0.98 1.0 10.00 0.02 0.02) = 0.022% HB THR 14 - QG1 VAL 84 12.30 +/- 0.96 0.782% * 0.0806% (1.00 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 118 - QG1 VAL 84 48.87 +/-11.27 0.038% * 0.0807% (1.00 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - QG1 VAL 84 42.48 +/-10.30 0.060% * 0.0201% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.896, support = 4.37, residual support = 62.0: O T HB VAL 84 - QG2 VAL 84 2.11 +/- 0.01 88.047% * 79.1731% (0.91 10.0 10.00 4.33 62.75) = 97.294% kept T HG2 MET 46 - QG2 VAL 84 4.99 +/- 1.06 9.713% * 19.9183% (0.23 1.0 10.00 5.72 36.08) = 2.700% kept T HB3 TYR 22 - QG2 VAL 84 13.51 +/- 1.20 0.372% * 0.7709% (0.89 1.0 10.00 0.02 0.02) = 0.004% HB2 GLN 49 - QG2 VAL 84 8.24 +/- 0.88 1.630% * 0.0797% (0.92 1.0 1.00 0.02 0.02) = 0.002% HG2 GLU- 19 - QG2 VAL 84 16.21 +/- 1.74 0.238% * 0.0580% (0.67 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.85 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 = 0.911, support = 4.21, residual support = 61.5: O T HA VAL 84 - QG2 VAL 84 2.65 +/- 0.33 68.436% * 81.9074% (0.92 10.0 10.00 4.27 62.75) = 97.574% kept T HA GLU- 89 - QG2 VAL 84 8.64 +/- 2.44 5.772% * 13.3598% (0.80 1.0 10.00 0.38 0.02) = 1.342% kept HA THR 85 - QG2 VAL 84 4.87 +/- 0.80 21.301% * 2.8242% (0.16 1.0 1.00 3.93 29.66) = 1.047% kept T HA LEU 37 - QG2 VAL 84 11.30 +/- 1.67 1.525% * 0.7121% (0.80 1.0 10.00 0.02 0.02) = 0.019% T HA GLU- 98 - QG2 VAL 84 13.18 +/- 3.40 0.983% * 0.8046% (0.90 1.0 10.00 0.02 0.02) = 0.014% T HA1 GLY 72 - QG2 VAL 84 14.15 +/- 2.51 0.647% * 0.2047% (0.23 1.0 10.00 0.02 0.02) = 0.002% HB THR 14 - QG2 VAL 84 10.92 +/- 1.32 1.248% * 0.0758% (0.85 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 118 - QG2 VAL 84 49.27 +/-10.96 0.035% * 0.0777% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - QG2 VAL 84 42.90 +/- 9.95 0.055% * 0.0337% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.845, support = 2.78, residual support = 30.9: O T HB VAL 97 - HA VAL 97 2.57 +/- 0.20 38.483% * 58.0376% (0.96 10.0 10.00 3.11 37.07) = 81.628% kept O T HB VAL 114 - HA VAL 114 2.51 +/- 0.13 41.139% * 9.1665% (0.15 10.0 10.00 1.42 4.41) = 13.782% kept T QB LYS+ 99 - HA VAL 97 5.84 +/- 0.67 3.687% * 29.0188% (0.96 1.0 10.00 1.00 0.02) = 3.911% kept QG MET 96 - HA VAL 97 4.85 +/- 0.68 6.894% * 2.6616% (0.91 1.0 1.00 0.96 5.50) = 0.671% kept QB MET 18 - HA VAL 97 18.45 +/- 6.16 1.524% * 0.0601% (0.99 1.0 1.00 0.02 0.02) = 0.003% QG MET 102 - HA VAL 97 11.94 +/- 2.89 6.656% * 0.0119% (0.20 1.0 1.00 0.02 0.02) = 0.003% HG3 MET 46 - HA VAL 97 15.95 +/- 3.85 0.306% * 0.0293% (0.48 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA VAL 97 17.89 +/- 4.33 0.196% * 0.0413% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 97 20.14 +/- 4.31 0.135% * 0.0580% (0.96 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 97 18.79 +/- 4.12 0.155% * 0.0460% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 97 19.64 +/- 5.54 0.406% * 0.0167% (0.28 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 114 - HA VAL 97 44.63 +/- 6.70 0.011% * 0.5961% (0.98 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 97 19.75 +/- 6.06 0.183% * 0.0247% (0.41 1.0 1.00 0.02 0.02) = 0.000% T QB LYS+ 99 - HA VAL 114 38.30 +/- 5.30 0.017% * 0.0893% (0.15 1.0 10.00 0.02 0.02) = 0.000% T HB VAL 97 - HA VAL 114 44.68 +/- 7.08 0.010% * 0.0893% (0.15 1.0 10.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA VAL 114 51.56 +/-13.08 0.032% * 0.0064% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 114 51.73 +/-13.60 0.028% * 0.0071% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 114 52.32 +/-13.45 0.021% * 0.0089% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA VAL 114 40.42 +/- 7.78 0.018% * 0.0085% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HA VAL 114 46.78 +/-11.14 0.015% * 0.0092% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 114 51.15 +/-13.34 0.024% * 0.0038% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA VAL 114 48.73 +/-11.16 0.016% * 0.0045% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA VAL 114 31.38 +/- 4.49 0.030% * 0.0018% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 114 52.31 +/-12.36 0.012% * 0.0026% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 2.55, residual support = 36.7: O HB VAL 97 - QG1 VAL 97 2.12 +/- 0.02 54.688% * 90.1567% (0.26 10.0 2.57 37.07) = 98.790% kept QB LYS+ 99 - QG1 VAL 97 5.15 +/- 1.26 7.906% * 3.7388% (0.27 1.0 0.80 0.02) = 0.592% kept QG MET 96 - QG1 VAL 97 4.92 +/- 0.79 6.136% * 4.7468% (0.25 1.0 1.11 5.50) = 0.584% kept QB MET 18 - QG2 VAL 38 5.92 +/- 2.81 7.135% * 0.0903% (0.26 1.0 0.02 0.02) = 0.013% HB ILE 9 - QG2 VAL 38 7.10 +/- 3.39 10.329% * 0.0279% (0.08 1.0 0.02 0.02) = 0.006% QG MET 96 - QG2 VAL 38 15.41 +/- 5.58 1.377% * 0.0811% (0.24 1.0 0.02 0.02) = 0.002% HG3 MET 46 - QG2 VAL 38 8.19 +/- 2.20 2.053% * 0.0476% (0.14 1.0 0.02 0.02) = 0.002% QB MET 18 - QG1 VAL 97 15.45 +/- 5.23 1.019% * 0.0951% (0.28 1.0 0.02 0.02) = 0.002% HB3 LYS+ 34 - QG2 VAL 38 6.84 +/- 1.24 2.303% * 0.0406% (0.12 1.0 0.02 0.38) = 0.002% QB LYS+ 99 - QG2 VAL 38 14.65 +/- 5.89 1.028% * 0.0887% (0.26 1.0 0.02 0.02) = 0.002% HB ILE 79 - QG2 VAL 38 8.95 +/- 2.53 1.027% * 0.0887% (0.26 1.0 0.02 0.02) = 0.002% QG MET 102 - QG1 VAL 97 10.13 +/- 2.56 1.944% * 0.0212% (0.06 1.0 0.02 0.02) = 0.001% HB VAL 97 - QG2 VAL 38 16.36 +/- 5.47 0.327% * 0.0856% (0.25 1.0 0.02 0.02) = 0.001% HG3 GLU- 60 - QG1 VAL 97 14.89 +/- 3.67 0.344% * 0.0692% (0.20 1.0 0.02 0.02) = 0.000% HG3 MET 46 - QG1 VAL 97 13.32 +/- 3.38 0.416% * 0.0501% (0.15 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 VAL 38 13.14 +/- 1.64 0.263% * 0.0657% (0.19 1.0 0.02 0.02) = 0.000% HB ILE 79 - QG1 VAL 97 16.83 +/- 3.69 0.174% * 0.0934% (0.27 1.0 0.02 0.02) = 0.000% HG3 GLN 49 - QG1 VAL 97 15.70 +/- 3.37 0.223% * 0.0692% (0.20 1.0 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 VAL 38 14.09 +/- 1.92 0.210% * 0.0657% (0.19 1.0 0.02 0.02) = 0.000% HB ILE 9 - QG1 VAL 97 16.49 +/- 4.68 0.400% * 0.0294% (0.09 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - QG1 VAL 97 16.70 +/- 5.26 0.244% * 0.0427% (0.12 1.0 0.02 0.02) = 0.000% HB VAL 114 - QG2 VAL 38 42.37 +/-11.98 0.092% * 0.0903% (0.26 1.0 0.02 0.02) = 0.000% QG MET 102 - QG2 VAL 38 17.39 +/- 6.30 0.348% * 0.0201% (0.06 1.0 0.02 0.02) = 0.000% HB VAL 114 - QG1 VAL 97 36.86 +/- 5.76 0.014% * 0.0951% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 2.62 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 = 2.85, residual support = 37.1: O HA VAL 97 - QG1 VAL 97 3.07 +/- 0.28 96.014% * 99.6274% (0.28 10.0 2.85 37.07) = 99.996% kept HA VAL 97 - QG2 VAL 38 16.06 +/- 5.41 1.780% * 0.0946% (0.26 1.0 0.02 0.02) = 0.002% HA1 GLY 53 - QG1 VAL 97 21.64 +/- 5.70 1.538% * 0.0979% (0.27 1.0 0.02 0.02) = 0.002% HA1 GLY 53 - QG2 VAL 38 19.51 +/- 1.90 0.426% * 0.0929% (0.26 1.0 0.02 0.02) = 0.000% HA VAL 114 - QG2 VAL 38 42.30 +/-11.76 0.167% * 0.0425% (0.12 1.0 0.02 0.02) = 0.000% HA VAL 114 - QG1 VAL 97 36.90 +/- 5.76 0.075% * 0.0448% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.10 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 = 0.502, support = 1.7, residual support = 9.8: O T HB VAL 114 - HA VAL 114 2.51 +/- 0.13 40.971% * 69.8073% (0.58 10.0 10.00 1.42 4.41) = 81.933% kept O T HB VAL 97 - HA VAL 97 2.57 +/- 0.20 38.325% * 15.1834% (0.13 10.0 10.00 3.11 37.07) = 16.670% kept T QB LYS+ 99 - HA VAL 97 5.84 +/- 0.67 3.672% * 12.0526% (0.20 1.0 10.00 1.00 0.02) = 1.268% kept QG MET 96 - HA VAL 97 4.85 +/- 0.68 6.866% * 0.6203% (0.11 1.0 1.00 0.96 5.50) = 0.122% kept QG MET 102 - HA VAL 97 11.94 +/- 2.89 6.629% * 0.0187% (0.16 1.0 1.00 0.02 0.02) = 0.004% QB MET 18 - HA VAL 97 18.45 +/- 6.16 1.518% * 0.0198% (0.17 1.0 1.00 0.02 0.02) = 0.001% T QB LYS+ 99 - HA VAL 114 38.30 +/- 5.30 0.017% * 0.7630% (0.64 1.0 10.00 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 97 19.64 +/- 5.54 0.405% * 0.0221% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA VAL 97 15.95 +/- 3.85 0.305% * 0.0273% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA VAL 97 17.89 +/- 4.33 0.195% * 0.0289% (0.24 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 97 - HA VAL 114 44.68 +/- 7.08 0.010% * 0.4806% (0.40 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 97 19.75 +/- 6.06 0.182% * 0.0259% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 97 20.14 +/- 4.31 0.135% * 0.0241% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA VAL 114 51.56 +/-13.08 0.032% * 0.0913% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA VAL 97 23.64 +/- 7.02 0.196% * 0.0140% (0.12 1.0 1.00 0.02 0.02) = 0.000% T HB VAL 114 - HA VAL 97 44.63 +/- 6.70 0.010% * 0.2205% (0.18 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA VAL 114 51.15 +/-13.34 0.024% * 0.0819% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA VAL 97 21.47 +/- 6.53 0.178% * 0.0108% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA VAL 114 31.38 +/- 4.49 0.030% * 0.0591% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HA VAL 114 52.32 +/-13.45 0.021% * 0.0763% (0.64 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA VAL 114 48.73 +/-11.16 0.016% * 0.0864% (0.72 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 97 18.79 +/- 4.12 0.154% * 0.0080% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HA VAL 114 46.78 +/-11.14 0.015% * 0.0627% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA VAL 114 52.31 +/-12.36 0.012% * 0.0698% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA VAL 114 52.21 +/-14.32 0.023% * 0.0343% (0.29 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA VAL 114 40.42 +/- 7.78 0.018% * 0.0410% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HA VAL 114 51.73 +/-13.60 0.028% * 0.0254% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA VAL 114 54.33 +/-14.21 0.013% * 0.0445% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.986, support = 6.37, residual support = 190.4: O HB2 LEU 7 - HA LEU 7 2.96 +/- 0.04 47.467% * 50.1333% (0.99 10.0 6.58 190.43) = 53.683% kept O HG LEU 7 - HA LEU 7 3.15 +/- 0.40 41.404% * 49.5794% (0.98 10.0 6.13 190.43) = 46.310% kept QD LYS+ 99 - HA LEU 7 21.08 +/- 7.23 5.269% * 0.0439% (0.87 1.0 0.02 0.02) = 0.005% HB VAL 73 - HA LEU 7 8.61 +/- 1.05 2.328% * 0.0078% (0.15 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA LEU 7 11.82 +/- 0.93 0.792% * 0.0173% (0.34 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA LEU 7 12.68 +/- 1.71 0.756% * 0.0141% (0.28 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LEU 7 14.82 +/- 1.23 0.397% * 0.0266% (0.53 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - HA LEU 7 20.61 +/- 3.97 0.227% * 0.0347% (0.69 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 7 11.08 +/- 0.95 0.955% * 0.0072% (0.14 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HA LEU 7 57.30 +/-15.44 0.089% * 0.0478% (0.95 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA LEU 7 17.18 +/- 1.61 0.269% * 0.0089% (0.18 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HA LEU 7 61.37 +/-14.69 0.028% * 0.0422% (0.84 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HA LEU 7 65.09 +/-15.16 0.020% * 0.0367% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.964, support = 6.18, residual support = 190.0: O HB3 LEU 7 - HA LEU 7 2.28 +/- 0.07 90.160% * 94.5321% (0.97 10.0 6.19 190.43) = 99.732% kept HB2 LYS+ 20 - HA LEU 7 6.20 +/- 0.84 5.372% * 4.0325% (0.76 1.0 1.08 23.03) = 0.253% kept QG2 THR 10 - HA LEU 7 9.92 +/- 0.52 1.129% * 0.9555% (0.27 1.0 0.73 0.02) = 0.013% HB3 LYS+ 58 - HA LEU 7 11.08 +/- 0.95 0.854% * 0.0668% (0.68 1.0 0.02 0.02) = 0.001% HB3 LEU 35 - HA LEU 7 11.42 +/- 2.54 1.038% * 0.0368% (0.38 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LEU 7 14.93 +/- 1.09 0.344% * 0.0971% (0.99 1.0 0.02 0.02) = 0.000% HG LEU 28 - HA LEU 7 13.43 +/- 2.36 0.572% * 0.0555% (0.57 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA LEU 7 15.15 +/- 1.84 0.355% * 0.0749% (0.76 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 7 35.96 +/-12.17 0.112% * 0.0971% (0.99 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 7 64.20 +/-15.37 0.028% * 0.0368% (0.38 1.0 0.02 0.02) = 0.000% QG LYS+ 119 - HA LEU 7 61.34 +/-15.05 0.035% * 0.0151% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.854, support = 5.98, residual support = 181.9: T QD1 LEU 7 - HA LEU 7 3.85 +/- 0.17 37.335% * 87.0058% (0.87 10.00 6.19 190.43) = 95.487% kept QD1 ILE 9 - HA LEU 7 6.14 +/- 1.94 20.594% * 4.9448% (0.61 1.00 1.63 1.83) = 2.993% kept QG2 ILE 9 - HA LEU 7 7.15 +/- 1.21 8.191% * 2.7121% (0.49 1.00 1.11 1.83) = 0.653% kept QG2 ILE 79 - HA LEU 7 5.67 +/- 0.57 12.616% * 1.2970% (0.22 1.00 1.16 0.19) = 0.481% kept QG2 THR 10 - HA LEU 7 9.92 +/- 0.52 2.299% * 2.7967% (0.77 1.00 0.73 0.02) = 0.189% kept T QD1 LEU 68 - HA LEU 7 7.66 +/- 1.50 6.672% * 0.8701% (0.87 10.00 0.02 0.02) = 0.171% kept QD1 LEU 50 - HA LEU 7 7.61 +/- 0.97 6.702% * 0.0994% (0.99 1.00 0.02 0.02) = 0.020% QD2 LEU 37 - HA LEU 7 13.91 +/- 2.14 0.926% * 0.0926% (0.92 1.00 0.02 0.02) = 0.003% QG2 VAL 39 - HA LEU 7 13.51 +/- 1.53 1.014% * 0.0450% (0.45 1.00 0.02 0.02) = 0.001% QG2 VAL 38 - HA LEU 7 10.50 +/- 2.38 2.288% * 0.0176% (0.18 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - HA LEU 7 16.39 +/- 1.27 0.521% * 0.0528% (0.53 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HA LEU 7 14.65 +/- 1.26 0.720% * 0.0250% (0.25 1.00 0.02 0.02) = 0.001% QG1 VAL 114 - HA LEU 7 44.58 +/-12.51 0.122% * 0.0412% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.964, support = 6.84, residual support = 190.3: T QD2 LEU 7 - HA LEU 7 2.96 +/- 0.47 93.122% * 97.8294% (0.97 10.00 6.85 190.43) = 99.931% kept QG2 THR 10 - HA LEU 7 9.92 +/- 0.52 2.949% * 2.0517% (0.56 1.00 0.73 0.02) = 0.066% QD2 LEU 28 - HA LEU 7 11.76 +/- 1.65 2.363% * 0.0936% (0.92 1.00 0.02 0.02) = 0.002% QD2 LEU 61 - HA LEU 7 13.62 +/- 1.68 1.567% * 0.0253% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.11 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 = 0.469, support = 6.46, residual support = 189.3: O T QD2 LEU 7 - HB3 LEU 7 2.30 +/- 0.43 94.778% * 81.1632% (0.47 10.0 10.00 6.49 190.43) = 99.415% kept T QG2 THR 10 - HB3 LEU 7 8.86 +/- 0.65 2.439% * 17.9472% (0.29 1.0 10.00 0.72 0.02) = 0.566% kept T QD2 LEU 28 - HB3 LEU 7 10.16 +/- 1.74 1.672% * 0.8410% (0.49 1.0 10.00 0.02 0.02) = 0.018% QD2 LEU 61 - HB3 LEU 7 11.90 +/- 1.71 1.110% * 0.0486% (0.28 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.51 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 = 0.474, support = 5.86, residual support = 185.0: O T QD1 LEU 7 - HB3 LEU 7 2.91 +/- 0.27 52.038% * 73.7363% (0.48 10.0 10.00 6.00 190.43) = 97.136% kept QD1 ILE 9 - HB3 LEU 7 5.93 +/- 1.95 19.162% * 2.7681% (0.22 1.0 1.00 1.62 1.83) = 1.343% kept T QG2 THR 10 - HB3 LEU 7 8.86 +/- 0.65 2.106% * 21.3265% (0.39 1.0 10.00 0.72 0.02) = 1.137% kept QG2 ILE 9 - HB3 LEU 7 6.73 +/- 1.23 8.075% * 1.3488% (0.17 1.0 1.00 1.04 1.83) = 0.276% kept T QD1 LEU 68 - HB3 LEU 7 6.73 +/- 1.54 6.376% * 0.5548% (0.36 1.0 10.00 0.02 0.02) = 0.090% QD1 LEU 50 - HB3 LEU 7 6.09 +/- 0.98 8.431% * 0.0757% (0.49 1.0 1.00 0.02 0.02) = 0.016% QD2 LEU 37 - HB3 LEU 7 13.90 +/- 2.00 0.526% * 0.0612% (0.40 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 38 - HB3 LEU 7 10.53 +/- 2.18 1.436% * 0.0212% (0.14 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HB3 LEU 7 13.25 +/- 1.50 0.729% * 0.0236% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 7 15.03 +/- 1.27 0.434% * 0.0287% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 7 13.28 +/- 1.35 0.633% * 0.0118% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 7 44.25 +/-12.37 0.055% * 0.0433% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.492, support = 6.27, residual support = 189.3: O T QD1 LEU 7 - HB2 LEU 7 2.10 +/- 0.15 69.527% * 95.2320% (0.49 10.0 10.00 6.30 190.43) = 99.429% kept QD1 ILE 9 - HB2 LEU 7 5.46 +/- 1.36 9.545% * 2.5299% (0.19 1.0 1.00 1.40 1.83) = 0.363% kept QG2 ILE 9 - HB2 LEU 7 6.18 +/- 1.25 8.492% * 1.2304% (0.14 1.0 1.00 0.92 1.83) = 0.157% kept T QD1 LEU 68 - HB2 LEU 7 5.87 +/- 1.56 4.568% * 0.6216% (0.32 1.0 10.00 0.02 0.02) = 0.043% QD1 LEU 50 - HB2 LEU 7 6.63 +/- 1.14 4.348% * 0.0927% (0.48 1.0 1.00 0.02 0.02) = 0.006% QG2 THR 10 - HB2 LEU 7 8.46 +/- 0.72 1.198% * 0.0751% (0.39 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 38 - HB2 LEU 7 9.43 +/- 2.16 1.109% * 0.0328% (0.17 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HB2 LEU 7 12.64 +/- 1.91 0.480% * 0.0698% (0.36 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HB2 LEU 7 12.28 +/- 1.58 0.441% * 0.0240% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 7 14.35 +/- 1.23 0.250% * 0.0297% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 7 43.95 +/-12.05 0.043% * 0.0622% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.493, support = 6.43, residual support = 189.9: O HB3 LEU 7 - HB2 LEU 7 1.75 +/- 0.00 91.442% * 93.8469% (0.49 10.0 6.45 190.43) = 99.674% kept HB2 LYS+ 20 - HB2 LEU 7 5.14 +/- 0.83 4.889% * 5.7045% (0.26 1.0 2.29 23.03) = 0.324% kept HG LEU 28 - HB2 LEU 7 10.71 +/- 2.29 0.607% * 0.0758% (0.40 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HB2 LEU 7 9.89 +/- 0.96 0.562% * 0.0678% (0.36 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 LEU 7 12.69 +/- 1.16 0.271% * 0.0821% (0.43 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 7 8.46 +/- 0.72 0.902% * 0.0242% (0.13 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 LEU 7 9.37 +/- 2.37 0.934% * 0.0187% (0.10 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 LEU 7 12.45 +/- 1.78 0.315% * 0.0498% (0.26 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 7 35.18 +/-11.73 0.053% * 0.0821% (0.43 1.0 0.02 0.02) = 0.000% QG LYS+ 119 - HB2 LEU 7 60.74 +/-14.55 0.013% * 0.0292% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 7 63.57 +/-14.96 0.011% * 0.0187% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.02 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 = 6.31, residual support = 190.4: O HB2 LEU 7 - HB3 LEU 7 1.75 +/- 0.00 73.778% * 50.1333% (0.49 10.0 6.45 190.43) = 77.100% kept O HG LEU 7 - HB3 LEU 7 2.68 +/- 0.24 22.157% * 49.5794% (0.49 10.0 5.87 190.43) = 22.899% kept QD LYS+ 99 - HB3 LEU 7 20.50 +/- 6.52 0.794% * 0.0439% (0.43 1.0 0.02 0.02) = 0.001% HB VAL 73 - HB3 LEU 7 7.07 +/- 1.17 1.720% * 0.0078% (0.08 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - HB3 LEU 7 13.00 +/- 1.26 0.200% * 0.0266% (0.26 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB3 LEU 7 11.43 +/- 0.99 0.289% * 0.0173% (0.17 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LEU 7 9.23 +/- 0.90 0.554% * 0.0072% (0.07 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 LEU 7 12.33 +/- 1.63 0.259% * 0.0141% (0.14 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - HB3 LEU 7 19.49 +/- 3.82 0.093% * 0.0347% (0.34 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HB3 LEU 7 56.96 +/-15.21 0.032% * 0.0478% (0.47 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB3 LEU 7 16.09 +/- 1.60 0.108% * 0.0089% (0.09 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HB3 LEU 7 61.08 +/-14.40 0.010% * 0.0422% (0.42 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HB3 LEU 7 64.77 +/-14.93 0.007% * 0.0367% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 2.91 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 = 0.838, support = 5.68, residual support = 161.9: O T HG LEU 50 - HB3 LEU 50 2.77 +/- 0.27 45.291% * 87.9835% (0.87 10.0 10.00 5.73 168.71) = 95.084% kept HB3 LYS+ 58 - HB3 LEU 50 3.21 +/- 0.93 38.125% * 4.7775% (0.18 1.0 1.00 5.33 33.90) = 4.346% kept HG13 ILE 79 - HB3 LEU 50 5.74 +/- 1.02 8.015% * 1.8097% (0.50 1.0 1.00 0.72 10.51) = 0.346% kept QG2 THR 10 - HB3 LEU 50 9.30 +/- 1.42 1.582% * 3.7685% (0.44 1.0 1.00 1.68 0.12) = 0.142% kept HB3 LEU 61 - HB3 LEU 50 9.13 +/- 1.71 2.212% * 1.4302% (0.50 1.0 1.00 0.57 3.67) = 0.075% HG LEU 31 - HB3 LEU 50 8.86 +/- 1.90 2.131% * 0.0870% (0.86 1.0 1.00 0.02 0.02) = 0.004% QB ALA 116 - HB3 LEU 50 48.47 +/-13.67 0.689% * 0.0574% (0.57 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 31 - HB3 LEU 50 10.37 +/- 1.91 1.230% * 0.0221% (0.22 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 99 - HB3 LEU 50 20.86 +/- 4.55 0.201% * 0.0503% (0.50 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HB3 LEU 50 13.23 +/- 1.40 0.525% * 0.0137% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.857, support = 5.46, residual support = 167.5: O T QD1 LEU 50 - HB3 LEU 50 2.37 +/- 0.30 63.929% * 90.1906% (0.86 10.0 10.00 5.48 168.71) = 99.261% kept QG2 ILE 79 - HB3 LEU 50 5.42 +/- 0.93 10.923% * 2.4918% (0.22 1.0 1.00 2.17 10.51) = 0.469% kept QG2 THR 10 - HB3 LEU 50 9.30 +/- 1.42 1.758% * 5.9074% (0.67 1.0 1.00 1.68 0.12) = 0.179% kept T QD1 LEU 68 - HB3 LEU 50 7.36 +/- 1.72 4.298% * 0.8252% (0.79 1.0 10.00 0.02 0.02) = 0.061% T HG LEU 71 - HB3 LEU 50 7.92 +/- 2.18 6.979% * 0.1420% (0.14 1.0 10.00 0.02 0.02) = 0.017% QD1 LEU 7 - HB3 LEU 50 6.07 +/- 1.19 5.833% * 0.0769% (0.73 1.0 1.00 0.02 0.02) = 0.008% QD1 ILE 9 - HB3 LEU 50 9.67 +/- 2.25 2.578% * 0.0595% (0.57 1.0 1.00 0.02 0.02) = 0.003% QG2 ILE 9 - HB3 LEU 50 9.79 +/- 1.87 1.389% * 0.0484% (0.46 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - HB3 LEU 50 12.95 +/- 1.07 0.470% * 0.0521% (0.50 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB3 LEU 50 16.58 +/- 1.91 0.260% * 0.0870% (0.83 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 50 11.29 +/- 0.99 0.774% * 0.0256% (0.24 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 50 15.40 +/- 1.70 0.300% * 0.0448% (0.43 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 38 - HB3 LEU 50 13.75 +/- 1.89 0.426% * 0.0142% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 50 44.09 +/-12.21 0.082% * 0.0345% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.782, support = 5.67, residual support = 150.2: O T HG LEU 50 - HB2 LEU 50 2.62 +/- 0.25 47.535% * 59.7751% (0.86 10.0 10.00 5.85 168.71) = 87.042% kept T HB3 LYS+ 58 - HB2 LEU 50 3.98 +/- 1.16 25.395% * 12.1102% (0.17 1.0 10.00 5.47 33.90) = 9.421% kept HG13 ILE 79 - HB2 LEU 50 4.90 +/- 1.49 17.544% * 3.4582% (0.46 1.0 1.00 2.16 10.51) = 1.859% kept T QG2 THR 10 - HB2 LEU 50 8.86 +/- 1.46 2.226% * 24.4765% (0.45 1.0 10.00 1.58 0.12) = 1.669% kept HG LEU 31 - HB2 LEU 50 8.47 +/- 2.40 3.145% * 0.0604% (0.87 1.0 1.00 0.02 0.02) = 0.006% HB3 LEU 61 - HB2 LEU 50 9.34 +/- 1.78 2.052% * 0.0370% (0.53 1.0 1.00 0.02 3.67) = 0.002% HB3 LEU 31 - HB2 LEU 50 10.03 +/- 2.24 1.554% * 0.0136% (0.20 1.0 1.00 0.02 0.02) = 0.001% QB ALA 116 - HB2 LEU 50 48.51 +/-13.42 0.270% * 0.0370% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LEU 50 20.59 +/- 4.49 0.280% * 0.0321% (0.46 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.814, support = 5.18, residual support = 151.7: O T QD1 LEU 50 - HB2 LEU 50 2.75 +/- 0.46 48.819% * 53.9470% (0.87 10.0 10.00 5.55 168.71) = 89.442% kept T QG2 ILE 79 - HB2 LEU 50 4.72 +/- 1.25 17.726% * 12.1177% (0.20 1.0 10.00 2.39 10.51) = 7.295% kept T QG2 THR 10 - HB2 LEU 50 8.86 +/- 1.46 2.760% * 32.9692% (0.67 1.0 10.00 1.58 0.12) = 3.091% kept T QD1 LEU 68 - HB2 LEU 50 7.01 +/- 1.92 7.484% * 0.4721% (0.76 1.0 10.00 0.02 0.02) = 0.120% kept T QG2 ILE 9 - HB2 LEU 50 9.18 +/- 2.11 2.677% * 0.2649% (0.43 1.0 10.00 0.02 0.02) = 0.024% QD1 LEU 7 - HB2 LEU 50 5.51 +/- 1.56 14.611% * 0.0472% (0.76 1.0 1.00 0.02 0.02) = 0.023% QD1 ILE 9 - HB2 LEU 50 9.01 +/- 2.32 2.763% * 0.0330% (0.53 1.0 1.00 0.02 0.02) = 0.003% QG1 VAL 84 - HB2 LEU 50 12.85 +/- 1.16 0.692% * 0.0286% (0.46 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HB2 LEU 50 16.00 +/- 2.24 0.358% * 0.0502% (0.81 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HB2 LEU 50 14.84 +/- 1.80 0.486% * 0.0244% (0.39 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 50 11.12 +/- 0.87 0.870% * 0.0136% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 38 - HB2 LEU 50 13.11 +/- 1.98 0.658% * 0.0095% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 50 44.12 +/-11.98 0.095% * 0.0224% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.859, support = 5.63, residual support = 167.8: O T HA LEU 50 - HB2 LEU 50 2.56 +/- 0.26 95.921% * 83.2268% (0.86 10.0 10.00 5.66 168.71) = 99.482% kept T HA ALA 81 - HB2 LEU 50 8.88 +/- 1.26 2.480% * 16.7520% (0.46 1.0 10.00 0.75 0.02) = 0.518% kept HA TYR 22 - HB2 LEU 50 11.14 +/- 2.43 1.599% * 0.0212% (0.22 1.0 1.00 0.02 0.64) = 0.000% Distance limit 4.18 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 = 6.58, residual support = 190.4: O T HA LEU 7 - HB2 LEU 7 2.96 +/- 0.04 97.158% * 99.9394% (0.50 10.0 10.00 6.58 190.43) = 99.998% kept HA PHE 51 - HB2 LEU 7 9.80 +/- 0.82 2.842% * 0.0606% (0.30 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.80 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 = 6.19, residual support = 190.4: O T HA LEU 7 - HB3 LEU 7 2.28 +/- 0.07 98.134% * 99.9504% (0.49 10.0 10.00 6.19 190.43) = 99.999% kept HA PHE 51 - HB3 LEU 7 8.77 +/- 0.88 1.866% * 0.0496% (0.24 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.74 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 = 5.56, residual support = 168.7: O T HA LEU 50 - HB3 LEU 50 2.89 +/- 0.21 94.862% * 99.4410% (0.86 10.0 10.00 5.56 168.71) = 99.982% kept T HA ALA 81 - HB3 LEU 50 9.36 +/- 0.86 3.103% * 0.5337% (0.46 1.0 10.00 0.02 0.02) = 0.018% HA TYR 22 - HB3 LEU 50 11.76 +/- 2.02 2.035% * 0.0253% (0.22 1.0 1.00 0.02 0.64) = 0.001% Distance limit 4.10 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 = 0.957, support = 5.64, residual support = 168.1: O T HB2 LEU 50 - HA LEU 50 2.56 +/- 0.26 70.654% * 87.7209% (0.96 10.0 10.00 5.66 168.71) = 99.633% kept QB GLU- 60 - HA LEU 50 5.99 +/- 1.05 11.979% * 0.9378% (0.17 1.0 1.00 1.18 1.57) = 0.181% kept T HB VAL 82 - HA LEU 50 11.15 +/- 0.95 0.992% * 10.9597% (0.76 1.0 10.00 0.32 0.02) = 0.175% kept HB2 LYS+ 58 - HA LEU 50 5.76 +/- 0.82 8.579% * 0.0341% (0.37 1.0 1.00 0.02 33.90) = 0.005% QB LYS+ 32 - HA LEU 50 10.45 +/- 2.42 1.584% * 0.0695% (0.76 1.0 1.00 0.02 0.02) = 0.002% HG3 PRO 17 - HA LEU 50 11.51 +/- 2.23 1.288% * 0.0660% (0.72 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 32 - HA LEU 50 11.93 +/- 2.14 0.957% * 0.0815% (0.89 1.0 1.00 0.02 0.02) = 0.001% HG LEU 35 - HA LEU 50 10.97 +/- 2.84 1.392% * 0.0442% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 35 - HA LEU 50 11.88 +/- 2.46 1.025% * 0.0442% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 46 - HA LEU 50 12.32 +/- 0.84 0.749% * 0.0281% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LEU 50 12.62 +/- 1.21 0.801% * 0.0140% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.956, support = 5.27, residual support = 160.1: O T HG LEU 50 - HA LEU 50 2.89 +/- 0.48 52.036% * 83.9135% (0.98 10.0 10.00 5.36 168.71) = 94.369% kept HG13 ILE 79 - HA LEU 50 4.40 +/- 0.75 21.533% * 8.7055% (0.56 1.0 1.00 3.63 10.51) = 4.051% kept HB3 LYS+ 58 - HA LEU 50 4.51 +/- 0.55 16.153% * 3.6330% (0.20 1.0 1.00 4.25 33.90) = 1.268% kept QG2 THR 10 - HA LEU 50 7.83 +/- 1.28 4.047% * 3.4802% (0.50 1.0 1.00 1.63 0.12) = 0.304% kept HG LEU 31 - HA LEU 50 9.27 +/- 1.74 2.124% * 0.0830% (0.97 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 61 - HA LEU 50 10.26 +/- 1.45 1.341% * 0.0479% (0.56 1.0 1.00 0.02 3.67) = 0.001% HB3 LEU 31 - HA LEU 50 10.92 +/- 1.60 1.401% * 0.0211% (0.25 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 99 - HA LEU 50 20.40 +/- 4.79 0.420% * 0.0479% (0.56 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HA LEU 50 48.47 +/-13.37 0.289% * 0.0548% (0.64 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 21 - HA LEU 50 12.64 +/- 0.80 0.655% * 0.0131% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 395 (1.05, 5.22, 53.19 ppm): 4 chemical-shift based assignments, quality = 0.952, support = 5.47, residual support = 165.3: O T HB3 LEU 50 - HA LEU 50 2.89 +/- 0.21 82.733% * 77.6713% (0.96 10.0 10.00 5.56 168.71) = 97.974% kept T QB ALA 81 - HA LEU 50 7.29 +/- 0.82 6.064% * 15.7973% (0.48 1.0 10.00 0.81 0.02) = 1.461% kept QG2 THR 10 - HA LEU 50 7.83 +/- 1.28 5.683% * 6.4537% (0.98 1.0 1.00 1.63 0.12) = 0.559% kept QD2 LEU 71 - HA LEU 50 8.40 +/- 1.64 5.520% * 0.0777% (0.96 1.0 1.00 0.02 0.02) = 0.007% Distance limit 3.91 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 = 0.971, support = 5.11, residual support = 167.3: T QD1 LEU 50 - HA LEU 50 3.44 +/- 0.50 52.295% * 92.7072% (0.97 10.00 5.14 168.71) = 99.150% kept QG2 THR 10 - HA LEU 50 7.83 +/- 1.28 5.627% * 6.0022% (0.77 1.00 1.63 0.12) = 0.691% kept T QD1 LEU 68 - HA LEU 50 7.95 +/- 1.30 5.364% * 0.6497% (0.68 10.00 0.02 0.02) = 0.071% T QG2 ILE 9 - HA LEU 50 8.09 +/- 1.99 8.148% * 0.2919% (0.31 10.00 0.02 0.02) = 0.049% QD1 LEU 7 - HA LEU 50 5.55 +/- 0.81 15.523% * 0.0927% (0.97 1.00 0.02 0.02) = 0.029% QD1 ILE 9 - HA LEU 50 8.08 +/- 2.05 8.868% * 0.0389% (0.41 1.00 0.02 0.02) = 0.007% QD2 LEU 37 - HA LEU 50 15.90 +/- 1.60 0.603% * 0.0723% (0.76 1.00 0.02 0.02) = 0.001% QG2 VAL 38 - HA LEU 50 12.67 +/- 1.92 1.367% * 0.0292% (0.31 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - HA LEU 50 12.84 +/- 0.96 1.185% * 0.0323% (0.34 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HA LEU 50 14.32 +/- 1.63 0.886% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 50 44.04 +/-12.03 0.133% * 0.0574% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 3.96 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 = 6.94, residual support = 190.3: O T QD2 LEU 7 - HB2 LEU 7 2.91 +/- 0.26 89.466% * 98.9136% (0.50 10.0 10.00 6.94 190.43) = 99.956% kept T QD2 LEU 28 - HB2 LEU 7 9.45 +/- 1.58 3.565% * 0.9891% (0.50 1.0 10.00 0.02 0.02) = 0.040% QG2 THR 10 - HB2 LEU 7 8.46 +/- 0.72 4.477% * 0.0565% (0.28 1.0 1.00 0.02 0.02) = 0.003% QD2 LEU 61 - HB2 LEU 7 11.57 +/- 1.68 2.492% * 0.0408% (0.20 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.59 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 = 0.395, support = 5.61, residual support = 168.2: T QD1 ILE 79 - QG2 ILE 79 2.00 +/- 0.37 42.760% * 16.8870% (0.26 10.00 6.69 241.44) = 62.790% kept T QD1 ILE 79 - QG2 ILE 9 5.73 +/- 1.35 4.858% * 54.4085% (0.85 10.00 3.43 42.95) = 22.986% kept T QG2 THR 10 - QG2 ILE 9 4.48 +/- 0.92 5.741% * 19.2358% (0.30 10.00 4.33 51.84) = 9.603% kept T QG2 THR 10 - QG2 ILE 79 4.62 +/- 1.00 7.457% * 5.9703% (0.09 10.00 5.18 44.68) = 3.871% kept QD2 LEU 35 - QG2 ILE 9 4.98 +/- 2.76 17.480% * 0.1901% (0.15 1.00 0.39 0.18) = 0.289% kept QG2 VAL 73 - QG2 ILE 79 4.61 +/- 0.74 4.961% * 0.3747% (0.26 1.00 0.45 3.22) = 0.162% kept QG1 VAL 82 - QG2 ILE 79 6.96 +/- 0.63 1.206% * 1.2903% (0.16 1.00 2.47 0.15) = 0.135% kept QG1 VAL 82 - QG2 ILE 9 7.74 +/- 1.39 1.178% * 1.2734% (0.53 1.00 0.76 0.02) = 0.130% kept QD1 LEU 57 - QG2 ILE 79 7.45 +/- 0.55 1.049% * 0.1875% (0.26 1.00 0.22 0.02) = 0.017% QG2 VAL 73 - QG2 ILE 9 7.92 +/- 1.63 1.828% * 0.0536% (0.84 1.00 0.02 0.02) = 0.009% QD1 LEU 57 - QG2 ILE 9 9.91 +/- 1.81 0.664% * 0.0544% (0.85 1.00 0.02 0.02) = 0.003% QD2 LEU 35 - QG2 ILE 79 5.12 +/- 2.29 10.075% * 0.0030% (0.05 1.00 0.02 0.02) = 0.003% QG2 VAL 4 - QG2 ILE 9 11.55 +/- 1.35 0.334% * 0.0544% (0.85 1.00 0.02 0.02) = 0.002% QG2 VAL 4 - QG2 ILE 79 9.82 +/- 0.74 0.409% * 0.0169% (0.26 1.00 0.02 0.02) = 0.001% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 405 (1.45, 0.84, 59.34 ppm): 12 chemical-shift based assignments, quality = 0.692, support = 4.73, residual support = 94.8: O T HG13 ILE 9 - QG2 ILE 9 2.49 +/- 0.23 35.831% * 28.1735% (0.80 10.0 10.00 4.71 106.78) = 61.066% kept T HG2 ARG+ 78 - QG2 ILE 9 7.19 +/- 2.50 9.684% * 29.9157% (0.85 1.0 10.00 3.55 3.21) = 17.525% kept O T HG12 ILE 79 - QG2 ILE 79 2.64 +/- 0.35 30.054% * 5.3630% (0.15 10.0 10.00 6.66 241.44) = 9.750% kept T HG13 ILE 9 - QG2 ILE 79 5.09 +/- 1.37 11.575% * 8.7443% (0.25 1.0 10.00 4.92 42.95) = 6.123% kept T HG12 ILE 79 - QG2 ILE 9 6.73 +/- 1.65 3.905% * 17.2790% (0.49 1.0 10.00 4.93 42.95) = 4.081% kept T HG2 ARG+ 78 - QG2 ILE 79 6.35 +/- 0.95 2.438% * 9.2850% (0.26 1.0 10.00 6.11 79.09) = 1.369% kept T HB3 LYS+ 58 - QG2 ILE 79 7.58 +/- 1.04 1.369% * 0.9154% (0.27 1.0 10.00 0.19 0.02) = 0.076% T HB3 LYS+ 58 - QG2 ILE 9 11.52 +/- 2.17 0.453% * 0.3051% (0.87 1.0 10.00 0.02 0.02) = 0.008% QB ALA 13 - QG2 ILE 9 7.33 +/- 1.19 2.109% * 0.0085% (0.24 1.0 1.00 0.02 0.02) = 0.001% QB ALA 13 - QG2 ILE 79 8.57 +/- 1.21 1.107% * 0.0026% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - QG2 ILE 9 12.19 +/- 1.95 0.352% * 0.0060% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 58 - QG2 ILE 79 8.26 +/- 0.98 1.123% * 0.0019% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.613, support = 4.48, residual support = 112.5: O HG12 ILE 9 - QG2 ILE 9 2.81 +/- 0.38 27.361% * 56.7625% (0.69 10.0 1.00 4.35 106.78) = 84.397% kept O T HG12 ILE 79 - QG2 ILE 79 2.64 +/- 0.35 30.796% * 4.8984% (0.06 10.0 10.00 6.66 241.44) = 8.197% kept T HG12 ILE 79 - QG2 ILE 9 6.73 +/- 1.65 4.205% * 15.7821% (0.19 1.0 10.00 4.93 42.95) = 3.607% kept HG12 ILE 9 - QG2 ILE 79 4.95 +/- 1.64 16.190% * 2.7481% (0.22 1.0 1.00 3.12 42.95) = 2.418% kept T HB3 ARG+ 47 - QG2 ILE 9 8.94 +/- 1.91 1.213% * 15.9894% (0.82 1.0 10.00 0.48 0.02) = 1.054% kept T HB3 LYS+ 58 - QG2 ILE 79 7.58 +/- 1.04 1.422% * 1.9369% (0.25 1.0 10.00 0.19 0.02) = 0.150% kept T HB3 ARG+ 47 - QG2 ILE 79 6.94 +/- 1.23 2.616% * 1.0296% (0.25 1.0 10.00 0.10 0.02) = 0.146% kept T HB3 LYS+ 58 - QG2 ILE 9 11.52 +/- 2.17 0.497% * 0.6455% (0.79 1.0 10.00 0.02 0.02) = 0.017% QD LYS+ 32 - QG2 ILE 79 7.46 +/- 2.33 8.774% * 0.0075% (0.09 1.0 1.00 0.02 0.29) = 0.004% QG LYS+ 33 - QG2 ILE 9 10.31 +/- 2.66 0.915% * 0.0703% (0.86 1.0 1.00 0.02 0.02) = 0.003% HB2 LYS+ 21 - QG2 ILE 9 9.97 +/- 1.96 0.844% * 0.0515% (0.63 1.0 1.00 0.02 0.76) = 0.002% QD LYS+ 32 - QG2 ILE 9 9.39 +/- 3.09 1.464% * 0.0242% (0.30 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 21 - QG2 ILE 79 9.20 +/- 1.14 1.051% * 0.0160% (0.20 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 33 - QG2 ILE 79 9.64 +/- 1.18 0.702% * 0.0218% (0.27 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 21 - QG2 ILE 9 9.41 +/- 1.06 0.781% * 0.0124% (0.15 1.0 1.00 0.02 0.76) = 0.001% QD LYS+ 21 - QG2 ILE 79 8.57 +/- 1.14 1.168% * 0.0039% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.86 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 = 0.612, support = 5.49, residual support = 106.7: O T HB ILE 9 - QG2 ILE 9 2.12 +/- 0.02 28.864% * 32.0818% (0.75 10.0 10.00 5.44 106.78) = 55.842% kept T HB ILE 79 - QG2 ILE 9 5.12 +/- 1.70 11.708% * 26.8566% (0.63 1.0 10.00 5.98 42.95) = 18.961% kept O T HB ILE 79 - QG2 ILE 79 2.12 +/- 0.01 28.682% * 8.3356% (0.20 10.0 10.00 6.93 241.44) = 14.417% kept T QB MET 18 - QG2 ILE 9 4.24 +/- 0.97 5.556% * 20.9392% (0.49 1.0 10.00 3.41 36.38) = 7.016% kept T HB ILE 9 - QG2 ILE 79 4.63 +/- 1.25 5.887% * 9.9574% (0.23 1.0 10.00 2.29 42.95) = 3.535% kept HG3 MET 46 - QG2 ILE 9 7.32 +/- 2.11 3.159% * 0.8641% (0.86 1.0 1.00 0.47 0.34) = 0.165% kept HG3 MET 46 - QG2 ILE 79 6.94 +/- 1.29 2.208% * 0.1780% (0.27 1.0 1.00 0.31 0.02) = 0.024% HG3 GLN 49 - QG2 ILE 79 6.03 +/- 0.81 1.504% * 0.2088% (0.05 1.0 1.00 1.84 3.82) = 0.019% T QB MET 18 - QG2 ILE 79 6.16 +/- 1.14 2.223% * 0.0650% (0.15 1.0 10.00 0.02 0.02) = 0.009% T HB3 MET 26 - QG2 ILE 9 11.33 +/- 2.59 0.257% * 0.1800% (0.42 1.0 10.00 0.02 0.02) = 0.003% HB3 LYS+ 34 - QG2 ILE 9 8.85 +/- 3.04 1.216% * 0.0357% (0.84 1.0 1.00 0.02 0.02) = 0.003% T HB3 MET 26 - QG2 ILE 79 8.28 +/- 1.16 0.590% * 0.0559% (0.13 1.0 10.00 0.02 0.02) = 0.002% HB2 GLU- 19 - QG2 ILE 9 8.25 +/- 1.06 0.560% * 0.0224% (0.53 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - QG2 ILE 9 10.89 +/- 2.30 0.333% * 0.0363% (0.85 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 19 - QG2 ILE 79 8.60 +/- 1.51 1.453% * 0.0070% (0.16 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - QG2 ILE 79 7.82 +/- 1.46 0.882% * 0.0113% (0.26 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - QG2 ILE 9 15.53 +/- 4.99 0.319% * 0.0269% (0.63 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - QG2 ILE 79 7.75 +/- 1.17 0.740% * 0.0111% (0.26 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 9 15.79 +/- 4.23 0.530% * 0.0126% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - QG2 ILE 9 7.65 +/- 1.77 1.317% * 0.0050% (0.12 1.0 1.00 0.02 0.41) = 0.000% HG3 GLN 49 - QG2 ILE 9 8.87 +/- 1.83 0.687% * 0.0073% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 9 18.29 +/- 5.79 0.091% * 0.0283% (0.66 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 9 16.71 +/- 4.46 0.132% * 0.0152% (0.36 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 ILE 79 15.12 +/- 4.22 0.222% * 0.0083% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 79 17.74 +/- 5.28 0.112% * 0.0088% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - QG2 ILE 79 9.06 +/- 1.61 0.535% * 0.0016% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 79 14.94 +/- 2.94 0.120% * 0.0039% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 79 15.96 +/- 3.16 0.094% * 0.0047% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 9 43.95 +/-10.51 0.008% * 0.0239% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 79 42.88 +/-10.79 0.013% * 0.0074% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.59 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 = 0.711, support = 5.22, residual support = 98.8: O T HA ILE 9 - QG2 ILE 9 2.40 +/- 0.31 68.555% * 76.3141% (0.78 10.0 10.00 5.37 106.78) = 87.538% kept T HA ILE 9 - QG2 ILE 79 3.96 +/- 1.20 31.445% * 23.6859% (0.24 1.0 10.00 4.19 42.95) = 12.462% kept Distance limit 3.14 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 = 6.37, residual support = 231.0: T QD2 LEU 31 - HA LEU 31 2.70 +/- 0.44 100.000% *100.0000% (0.82 10.00 6.37 231.03) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.03 A, kept. Peak 411 (0.65, 3.82, 58.69 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 6.21, residual support = 224.8: T QD1 LEU 31 - HA LEU 31 3.59 +/- 0.57 63.162% * 91.1188% (0.94 10.00 6.33 231.03) = 97.303% kept QD1 ILE 48 - HA LEU 31 6.12 +/- 1.41 18.051% * 8.8102% (0.98 1.00 1.87 0.55) = 2.689% kept QG1 VAL 4 - HA LEU 31 7.69 +/- 1.09 10.445% * 0.0354% (0.37 1.00 0.02 0.02) = 0.006% QG2 THR 10 - HA LEU 31 10.44 +/- 1.37 3.590% * 0.0210% (0.22 1.00 0.02 0.15) = 0.001% QB ALA 24 - HA LEU 31 9.28 +/- 1.04 4.752% * 0.0146% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 3.68 A violated in 0 structures by 0.09 A, kept. Peak 412 (1.27, 3.82, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.6, support = 5.98, residual support = 231.0: O T HB3 LEU 31 - HA LEU 31 2.39 +/- 0.27 64.616% * 40.6130% (0.51 10.0 10.00 5.98 231.03) = 63.190% kept O T HG LEU 31 - HA LEU 31 3.59 +/- 0.49 25.908% * 58.9932% (0.75 10.0 10.00 5.98 231.03) = 36.802% kept HB3 LEU 61 - HA LEU 31 11.53 +/- 2.12 4.260% * 0.0215% (0.27 1.0 1.00 0.02 0.02) = 0.002% HG13 ILE 79 - HA LEU 31 9.51 +/- 1.28 1.203% * 0.0670% (0.85 1.0 1.00 0.02 0.30) = 0.002% QG2 THR 10 - HA LEU 31 10.44 +/- 1.37 1.316% * 0.0372% (0.47 1.0 1.00 0.02 0.15) = 0.001% HG LEU 50 - HA LEU 31 12.11 +/- 1.38 0.584% * 0.0713% (0.90 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 21 - HA LEU 31 9.42 +/- 0.92 1.161% * 0.0290% (0.37 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 99 - HA LEU 31 18.92 +/- 5.66 0.218% * 0.0670% (0.85 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HA LEU 31 47.13 +/-12.58 0.092% * 0.0713% (0.90 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 31 14.53 +/- 1.90 0.353% * 0.0178% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HA LEU 31 18.18 +/- 3.67 0.289% * 0.0119% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 231.0: O T HB2 LEU 31 - HA LEU 31 2.82 +/- 0.17 85.693% * 99.4873% (0.82 10.0 10.00 6.31 231.03) = 99.991% kept HB VAL 38 - HA LEU 31 8.82 +/- 0.86 3.278% * 0.0995% (0.82 1.0 1.00 0.02 0.02) = 0.004% HB VAL 43 - HA LEU 31 8.56 +/- 0.98 3.740% * 0.0447% (0.37 1.0 1.00 0.02 0.02) = 0.002% HG3 GLN 49 - HA LEU 31 13.84 +/- 1.39 0.876% * 0.0771% (0.63 1.0 1.00 0.02 0.02) = 0.001% HB ILE 79 - HA LEU 31 9.64 +/- 1.45 2.655% * 0.0184% (0.15 1.0 1.00 0.02 0.30) = 0.001% QG MET 96 - HA LEU 31 18.02 +/- 6.02 0.860% * 0.0534% (0.44 1.0 1.00 0.02 0.02) = 0.001% QB MET 18 - HA LEU 31 11.69 +/- 1.38 1.419% * 0.0297% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA LEU 31 19.85 +/- 6.17 0.626% * 0.0447% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA LEU 31 20.78 +/- 1.31 0.233% * 0.1033% (0.85 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA LEU 31 18.57 +/- 5.47 0.540% * 0.0184% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA LEU 31 51.37 +/-13.76 0.080% * 0.0236% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.80 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 = 6.34, residual support = 231.0: O T QD2 LEU 31 - HB3 LEU 31 2.60 +/- 0.40 100.000% *100.0000% (0.31 10.0 10.00 6.34 231.03) = 100.000% kept Distance limit 3.82 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 = 0.314, support = 5.53, residual support = 194.2: O T QD1 LEU 31 - HB3 LEU 31 2.76 +/- 0.42 73.127% * 57.1347% (0.31 10.0 10.00 6.30 231.03) = 84.003% kept T QD1 ILE 48 - HB3 LEU 31 5.90 +/- 1.83 18.625% * 42.6533% (0.32 1.0 10.00 1.47 0.55) = 15.972% kept T QG1 VAL 4 - HB3 LEU 31 7.62 +/- 1.74 6.288% * 0.1988% (0.11 1.0 10.00 0.02 0.02) = 0.025% QG2 THR 10 - HB3 LEU 31 10.35 +/- 1.69 1.961% * 0.0131% (0.07 1.0 1.00 0.02 0.15) = 0.001% Distance limit 3.44 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 = 231.0: O T HA LEU 31 - HB3 LEU 31 2.39 +/- 0.27 92.864% * 99.8017% (0.31 10.0 10.00 5.98 231.03) = 99.997% kept HA1 GLY 64 - HB3 LEU 31 8.16 +/- 1.03 4.341% * 0.0382% (0.12 1.0 1.00 0.02 0.02) = 0.002% QB SER 103 - HB3 LEU 31 23.12 +/- 5.90 2.305% * 0.0227% (0.07 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 108 - HB3 LEU 31 36.13 +/-10.22 0.167% * 0.0456% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HB3 LEU 31 43.27 +/-12.00 0.096% * 0.0739% (0.23 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 31 18.59 +/- 2.10 0.227% * 0.0178% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.83 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 = 230.9: O T HA LEU 31 - HB2 LEU 31 2.82 +/- 0.17 90.147% * 99.1915% (0.31 10.0 10.00 6.31 231.03) = 99.948% kept T HA1 GLY 64 - HB2 LEU 31 6.83 +/- 0.83 7.410% * 0.6138% (0.19 1.0 10.00 0.02 0.02) = 0.051% QB SER 103 - HB2 LEU 31 23.03 +/- 5.66 1.660% * 0.0416% (0.13 1.0 1.00 0.02 0.02) = 0.001% QB SER 113 - HB2 LEU 31 43.18 +/-11.87 0.156% * 0.0934% (0.30 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HB2 LEU 31 18.98 +/- 1.80 0.333% * 0.0345% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - HB2 LEU 31 36.01 +/-10.12 0.293% * 0.0252% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.305, support = 6.27, residual support = 230.8: O HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 69.285% * 83.8024% (0.32 10.0 1.00 6.28 231.03) = 94.335% kept O T HG LEU 31 - HB2 LEU 31 2.57 +/- 0.23 23.414% * 14.6764% (0.06 10.0 10.00 6.28 231.03) = 5.583% kept HG12 ILE 48 - HB2 LEU 31 5.90 +/- 2.28 4.615% * 1.0619% (0.22 1.0 1.00 0.37 0.55) = 0.080% HG13 ILE 79 - HB2 LEU 31 8.96 +/- 1.65 0.692% * 0.0700% (0.27 1.0 1.00 0.02 0.30) = 0.001% QG LYS+ 21 - HB2 LEU 31 10.69 +/- 1.20 0.361% * 0.0809% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 31 10.25 +/- 1.51 0.486% * 0.0365% (0.14 1.0 1.00 0.02 0.15) = 0.000% HG LEU 50 - HB2 LEU 31 10.73 +/- 1.63 0.363% * 0.0259% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 LEU 31 17.63 +/- 3.51 0.145% * 0.0609% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB2 LEU 31 11.67 +/- 1.47 0.276% * 0.0259% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LEU 31 19.08 +/- 5.03 0.087% * 0.0700% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 31 12.70 +/- 2.00 0.229% * 0.0253% (0.10 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 31 47.30 +/-12.66 0.046% * 0.0640% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.95 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 = 0.314, support = 6.58, residual support = 227.6: O T QD1 LEU 31 - HB2 LEU 31 2.38 +/- 0.34 82.114% * 91.6309% (0.31 10.0 10.00 6.65 231.03) = 98.526% kept QD1 ILE 48 - HB2 LEU 31 5.58 +/- 1.52 13.525% * 8.3162% (0.32 1.0 1.00 1.78 0.55) = 1.473% kept QG1 VAL 4 - HB2 LEU 31 8.54 +/- 1.37 2.083% * 0.0319% (0.11 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB2 LEU 31 10.25 +/- 1.51 2.278% * 0.0210% (0.07 1.0 1.00 0.02 0.15) = 0.001% Distance limit 3.42 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 = 6.78, residual support = 231.0: O T QD2 LEU 31 - HB2 LEU 31 2.97 +/- 0.35 100.000% *100.0000% (0.31 10.0 10.00 6.78 231.03) = 100.000% kept Distance limit 3.95 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 = 6.26, residual support = 228.8: O T QD1 LEU 31 - HG LEU 31 2.10 +/- 0.02 85.487% * 92.5483% (1.00 10.0 10.00 6.30 231.03) = 99.049% kept QD1 ILE 48 - HG LEU 31 4.89 +/- 1.53 10.249% * 7.4048% (0.98 1.0 1.00 1.63 0.55) = 0.950% kept QG1 VAL 4 - HG LEU 31 8.03 +/- 1.59 2.642% * 0.0258% (0.28 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HG LEU 31 9.19 +/- 1.40 1.621% * 0.0212% (0.23 1.0 1.00 0.02 0.15) = 0.000% Distance limit 3.06 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 = 6.34, residual support = 231.0: O T QD2 LEU 31 - HG LEU 31 2.11 +/- 0.02 100.000% *100.0000% (0.96 10.0 10.00 6.34 231.03) = 100.000% kept Distance limit 3.38 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 = 231.0: O T HB2 LEU 31 - HG LEU 31 2.57 +/- 0.23 90.441% * 99.5888% (0.92 10.0 10.00 6.28 231.03) = 99.994% kept HB VAL 38 - HG LEU 31 10.00 +/- 1.13 2.141% * 0.0996% (0.92 1.0 1.00 0.02 0.02) = 0.002% HB VAL 43 - HG LEU 31 9.05 +/- 1.62 2.936% * 0.0525% (0.49 1.0 1.00 0.02 0.02) = 0.002% HG3 GLN 49 - HG LEU 31 11.20 +/- 1.22 1.290% * 0.0568% (0.53 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 56 - HG LEU 31 17.79 +/- 1.26 0.307% * 0.1021% (0.95 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HG LEU 31 11.20 +/- 1.65 1.572% * 0.0189% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG LEU 31 17.45 +/- 5.01 0.723% * 0.0368% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG LEU 31 19.05 +/- 5.47 0.545% * 0.0300% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG LEU 31 51.43 +/-13.76 0.046% * 0.0146% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 = 231.0: O T HA LEU 31 - HG LEU 31 3.59 +/- 0.49 86.921% * 99.7559% (0.99 10.0 10.00 5.98 231.03) = 99.992% kept HA1 GLY 64 - HG LEU 31 8.31 +/- 0.93 9.269% * 0.0570% (0.57 1.0 1.00 0.02 0.02) = 0.006% QB SER 103 - HG LEU 31 22.70 +/- 5.52 2.086% * 0.0378% (0.38 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 17 - HG LEU 31 17.12 +/- 2.15 1.004% * 0.0311% (0.31 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HG LEU 31 43.08 +/-11.66 0.306% * 0.0903% (0.90 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - HG LEU 31 35.78 +/- 9.90 0.414% * 0.0280% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.03 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 = 6.73, residual support = 231.0: O T QD2 LEU 31 - QD1 LEU 31 2.02 +/- 0.06 100.000% *100.0000% (0.92 10.0 10.00 6.73 231.03) = 100.000% kept Distance limit 2.84 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 = 0.935, support = 6.29, residual support = 230.6: O T HG LEU 31 - QD1 LEU 31 2.10 +/- 0.02 57.300% * 84.2391% (1.00 10.0 10.00 6.30 231.03) = 92.451% kept O T HB3 LEU 31 - QD1 LEU 31 2.76 +/- 0.42 29.557% * 13.0266% (0.15 10.0 10.00 6.30 231.03) = 7.375% kept QG2 THR 10 - QD1 LEU 31 7.30 +/- 1.45 3.518% * 2.4687% (0.52 1.0 1.00 1.13 0.15) = 0.166% kept HG13 ILE 79 - QD1 LEU 31 5.86 +/- 2.07 4.573% * 0.0347% (0.41 1.0 1.00 0.02 0.30) = 0.003% HG LEU 50 - QD1 LEU 31 7.45 +/- 2.10 1.944% * 0.0779% (0.92 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 61 - QD1 LEU 31 7.35 +/- 1.17 1.770% * 0.0613% (0.73 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 58 - QD1 LEU 31 9.17 +/- 1.89 1.012% * 0.0159% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 LEU 31 15.43 +/- 3.70 0.215% * 0.0347% (0.41 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QD1 LEU 31 39.24 +/-10.39 0.110% * 0.0411% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.96 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 = 0.99, support = 6.64, residual support = 230.8: O T HB2 LEU 31 - QD1 LEU 31 2.38 +/- 0.34 74.579% * 99.0837% (0.99 10.0 10.00 6.65 231.03) = 99.883% kept HB2 LEU 28 - QD1 LEU 31 4.43 +/- 0.87 13.521% * 0.5784% (0.15 1.0 1.00 0.75 17.13) = 0.106% kept HB VAL 43 - QD1 LEU 31 7.27 +/- 1.50 4.629% * 0.0800% (0.80 1.0 1.00 0.02 0.02) = 0.005% HB VAL 38 - QD1 LEU 31 8.59 +/- 1.09 3.632% * 0.0991% (0.99 1.0 1.00 0.02 0.02) = 0.005% HG3 GLN 49 - QD1 LEU 31 8.66 +/- 1.24 2.177% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 56 - QD1 LEU 31 14.35 +/- 1.51 0.400% * 0.0980% (0.98 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 56 - QD1 LEU 31 14.47 +/- 1.87 0.424% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QD1 LEU 31 14.59 +/- 3.87 0.639% * 0.0135% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 6.33, residual support = 231.0: T HA LEU 31 - QD1 LEU 31 3.59 +/- 0.57 76.769% * 99.7424% (0.98 10.00 6.33 231.03) = 99.982% kept HA1 GLY 64 - QD1 LEU 31 6.29 +/- 1.03 20.130% * 0.0617% (0.61 1.00 0.02 0.02) = 0.016% HD2 PRO 17 - QD1 LEU 31 14.26 +/- 2.15 1.565% * 0.0347% (0.34 1.00 0.02 0.02) = 0.001% QB SER 103 - QD1 LEU 31 18.85 +/- 4.57 0.914% * 0.0418% (0.41 1.00 0.02 0.02) = 0.000% QB SER 113 - QD1 LEU 31 35.88 +/- 9.50 0.150% * 0.0939% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - QD1 LEU 31 29.80 +/- 8.13 0.471% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.09 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 = 0.926, support = 6.49, residual support = 219.7: O T QD1 LEU 31 - QD2 LEU 31 2.02 +/- 0.06 62.731% * 90.5522% (0.92 10.0 10.00 6.73 231.03) = 95.096% kept QD1 ILE 48 - QD2 LEU 31 3.51 +/- 1.49 31.266% * 9.3629% (0.99 1.0 1.00 1.93 0.55) = 4.901% kept QG1 VAL 4 - QD2 LEU 31 6.56 +/- 1.28 2.505% * 0.0440% (0.45 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 10 - QD2 LEU 31 6.92 +/- 0.86 1.898% * 0.0215% (0.22 1.0 1.00 0.02 0.15) = 0.001% QB ALA 24 - QD2 LEU 31 7.62 +/- 1.38 1.600% * 0.0194% (0.20 1.0 1.00 0.02 0.02) = 0.001% Distance limit 2.65 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 = 0.9, support = 6.34, residual support = 231.0: O T HG LEU 31 - QD2 LEU 31 2.11 +/- 0.02 54.456% * 81.3928% (0.99 10.0 10.00 6.34 231.03) = 88.110% kept O T HB3 LEU 31 - QD2 LEU 31 2.60 +/- 0.40 32.683% * 18.2827% (0.22 10.0 10.00 6.34 231.03) = 11.878% kept HG13 ILE 79 - QD2 LEU 31 5.51 +/- 1.83 6.027% * 0.0432% (0.53 1.0 1.00 0.02 0.30) = 0.005% HB3 LEU 61 - QD2 LEU 31 8.44 +/- 1.76 2.589% * 0.0498% (0.61 1.0 1.00 0.02 0.02) = 0.003% HG LEU 50 - QD2 LEU 31 7.95 +/- 1.59 1.339% * 0.0805% (0.98 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 10 - QD2 LEU 31 6.92 +/- 0.86 1.907% * 0.0417% (0.51 1.0 1.00 0.02 0.15) = 0.002% HB3 LYS+ 58 - QD2 LEU 31 10.04 +/- 1.49 0.647% * 0.0163% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QD2 LEU 31 15.13 +/- 4.04 0.242% * 0.0432% (0.53 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QD2 LEU 31 39.29 +/-10.36 0.111% * 0.0498% (0.61 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 6.78, residual support = 231.0: O T HB2 LEU 31 - QD2 LEU 31 2.97 +/- 0.35 72.053% * 99.6171% (0.95 10.0 10.00 6.78 231.03) = 99.978% kept HB VAL 38 - QD2 LEU 31 7.01 +/- 0.71 6.418% * 0.0996% (0.95 1.0 1.00 0.02 0.02) = 0.009% HB VAL 43 - QD2 LEU 31 6.66 +/- 1.56 10.351% * 0.0554% (0.53 1.0 1.00 0.02 0.02) = 0.008% HG3 GLN 49 - QD2 LEU 31 9.21 +/- 1.15 3.395% * 0.0513% (0.49 1.0 1.00 0.02 0.02) = 0.002% QB MET 18 - QD2 LEU 31 8.20 +/- 1.31 4.921% * 0.0162% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 56 - QD2 LEU 31 14.98 +/- 0.97 0.626% * 0.1016% (0.97 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - QD2 LEU 31 14.51 +/- 4.11 1.180% * 0.0325% (0.31 1.0 1.00 0.02 0.02) = 0.001% HB VAL 97 - QD2 LEU 31 15.71 +/- 4.33 1.057% * 0.0263% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 6.37, residual support = 231.0: T HA LEU 31 - QD2 LEU 31 2.70 +/- 0.44 87.013% * 99.7424% (0.98 10.00 6.37 231.03) = 99.992% kept HA1 GLY 64 - QD2 LEU 31 7.84 +/- 1.06 9.426% * 0.0617% (0.61 1.00 0.02 0.02) = 0.007% QB SER 103 - QD2 LEU 31 18.63 +/- 4.59 2.026% * 0.0418% (0.41 1.00 0.02 0.02) = 0.001% HD2 PRO 17 - QD2 LEU 31 13.26 +/- 1.79 1.009% * 0.0347% (0.34 1.00 0.02 0.02) = 0.000% QB SER 113 - QD2 LEU 31 35.86 +/- 9.57 0.274% * 0.0939% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - QD2 LEU 31 29.72 +/- 8.15 0.252% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.06 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 = 0.668, support = 6.19, residual support = 231.9: T QD1 LEU 35 - HA LEU 35 3.21 +/- 0.57 66.009% * 79.0114% (0.68 10.00 6.31 237.81) = 97.474% kept T QG2 THR 10 - HA LEU 35 8.22 +/- 1.82 8.071% * 10.6933% (0.10 10.00 1.93 3.08) = 1.613% kept T QB ALA 24 - HA LEU 71 8.30 +/- 0.54 4.904% * 9.3447% (0.19 10.00 0.87 0.52) = 0.856% kept T QD1 LEU 35 - HA LEU 71 11.81 +/- 2.17 2.633% * 0.6989% (0.60 10.00 0.02 0.02) = 0.034% QD2 LEU 68 - HA LEU 71 6.13 +/- 0.68 11.535% * 0.0606% (0.52 1.00 0.02 36.91) = 0.013% QD2 LEU 68 - HA LEU 35 9.52 +/- 1.47 3.896% * 0.0685% (0.59 1.00 0.02 0.02) = 0.005% T QG2 THR 10 - HA LEU 71 13.15 +/- 2.15 1.704% * 0.0982% (0.08 10.00 0.02 0.02) = 0.003% QB ALA 24 - HA LEU 35 13.28 +/- 1.13 1.247% * 0.0244% (0.21 1.00 0.02 0.02) = 0.001% Distance limit 3.88 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 = 0.542, support = 6.36, residual support = 234.4: T QD2 LEU 35 - HA LEU 35 2.16 +/- 0.39 63.313% * 67.1436% (0.55 10.00 6.43 237.81) = 98.549% kept T QG2 THR 10 - HA LEU 35 8.22 +/- 1.82 1.936% * 31.5863% (0.27 10.00 1.93 3.08) = 1.418% kept QG2 ILE 48 - HA LEU 71 6.52 +/- 1.85 6.666% * 0.0539% (0.44 1.00 0.02 0.02) = 0.008% T QD2 LEU 35 - HA LEU 71 13.62 +/- 2.09 0.433% * 0.5939% (0.48 10.00 0.02 0.02) = 0.006% QD1 LEU 61 - HA LEU 71 7.82 +/- 3.11 12.333% * 0.0185% (0.15 1.00 0.02 0.17) = 0.005% T QG2 THR 10 - HA LEU 71 13.15 +/- 2.15 0.505% * 0.2902% (0.24 10.00 0.02 0.02) = 0.003% QD1 ILE 79 - HA LEU 71 7.89 +/- 1.56 2.868% * 0.0278% (0.23 1.00 0.02 0.02) = 0.002% QG2 ILE 48 - HA LEU 35 8.90 +/- 1.72 1.271% * 0.0609% (0.50 1.00 0.02 0.02) = 0.002% QG2 VAL 73 - HA LEU 71 6.97 +/- 0.66 2.799% * 0.0253% (0.21 1.00 0.02 4.67) = 0.002% QD1 LEU 61 - HA LEU 35 12.10 +/- 2.82 3.025% * 0.0209% (0.17 1.00 0.02 0.02) = 0.001% QD1 ILE 79 - HA LEU 35 8.60 +/- 1.69 1.648% * 0.0315% (0.26 1.00 0.02 0.02) = 0.001% QD1 LEU 57 - HA LEU 71 9.33 +/- 1.84 1.198% * 0.0278% (0.23 1.00 0.02 0.02) = 0.001% QG2 VAL 73 - HA LEU 35 10.36 +/- 1.75 0.822% * 0.0286% (0.23 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HA LEU 35 11.85 +/- 1.26 0.589% * 0.0315% (0.26 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HA LEU 71 13.56 +/- 0.36 0.340% * 0.0278% (0.23 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HA LEU 35 14.86 +/- 1.55 0.254% * 0.0315% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.02 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 = 0.716, support = 6.68, residual support = 227.4: O T QD2 LEU 35 - HB3 LEU 35 2.66 +/- 0.34 71.584% * 76.0289% (0.73 10.0 10.00 6.92 237.81) = 95.578% kept T QG2 THR 10 - HB3 LEU 35 6.91 +/- 2.42 10.550% * 23.8025% (0.31 1.0 10.00 1.49 3.08) = 4.410% kept QG2 ILE 48 - HB3 LEU 35 7.73 +/- 1.92 5.650% * 0.0727% (0.70 1.0 1.00 0.02 0.02) = 0.007% QD1 LEU 61 - HB3 LEU 35 10.73 +/- 2.35 3.676% * 0.0353% (0.34 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 79 - HB3 LEU 35 7.82 +/- 1.90 4.983% * 0.0156% (0.15 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 73 - HB3 LEU 35 9.91 +/- 2.08 2.033% * 0.0138% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HB3 LEU 35 12.58 +/- 1.49 0.844% * 0.0156% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HB3 LEU 35 13.37 +/- 1.71 0.681% * 0.0156% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.742, support = 6.88, residual support = 233.2: O T QD1 LEU 35 - HB3 LEU 35 2.79 +/- 0.46 78.986% * 90.1957% (0.75 10.0 10.00 6.98 237.81) = 98.019% kept T QG2 THR 10 - HB3 LEU 35 6.91 +/- 2.42 14.839% * 9.6832% (0.11 1.0 10.00 1.49 3.08) = 1.977% kept QD2 LEU 68 - HB3 LEU 35 9.18 +/- 1.58 2.960% * 0.0729% (0.61 1.0 1.00 0.02 0.02) = 0.003% QG1 VAL 4 - HB3 LEU 35 10.52 +/- 1.31 2.281% * 0.0140% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB ALA 24 - HB3 LEU 35 13.26 +/- 1.41 0.934% * 0.0342% (0.29 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.758, support = 6.59, residual support = 235.5: O T HB2 LEU 35 - HB3 LEU 35 1.75 +/- 0.00 66.973% * 35.6552% (0.76 10.0 10.00 6.73 237.81) = 72.260% kept O T HG LEU 35 - HB3 LEU 35 2.52 +/- 0.27 24.547% * 35.6552% (0.76 10.0 10.00 6.40 237.81) = 26.485% kept T HG2 LYS+ 32 - HB3 LEU 35 6.76 +/- 0.94 1.446% * 28.6140% (0.61 1.0 10.00 2.89 55.31) = 1.252% kept HB3 MET 46 - HB3 LEU 35 6.55 +/- 1.94 2.457% * 0.0330% (0.70 1.0 1.00 0.02 0.02) = 0.002% QB LYS+ 32 - HB3 LEU 35 4.96 +/- 0.74 3.688% * 0.0063% (0.13 1.0 1.00 0.02 55.31) = 0.001% HB2 LEU 50 - HB3 LEU 35 12.42 +/- 2.36 0.259% * 0.0245% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HB3 LEU 35 11.06 +/- 2.72 0.463% * 0.0063% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HB3 LEU 35 14.28 +/- 3.59 0.166% * 0.0055% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.723, support = 6.72, residual support = 237.3: O HB3 LEU 35 - HB2 LEU 35 1.75 +/- 0.00 83.501% * 92.5741% (0.72 10.0 6.73 237.81) = 99.782% kept QG2 THR 10 - HB2 LEU 35 7.08 +/- 2.12 2.371% * 6.5651% (0.29 1.0 3.59 3.08) = 0.201% kept HB2 LYS+ 20 - HB2 LEU 35 6.64 +/- 2.73 7.326% * 0.1264% (0.99 1.0 0.02 0.02) = 0.012% HG2 LYS+ 20 - HB2 LEU 35 6.16 +/- 2.14 3.832% * 0.0393% (0.31 1.0 0.02 0.02) = 0.002% QG LYS+ 109 - HB2 LEU 35 33.05 +/-10.71 0.559% * 0.1143% (0.89 1.0 0.02 0.02) = 0.001% HB3 LEU 28 - HB2 LEU 35 10.85 +/- 1.54 0.446% * 0.1264% (0.99 1.0 0.02 0.02) = 0.001% HG3 ARG+ 47 - HB2 LEU 35 10.69 +/- 1.65 0.474% * 0.1143% (0.89 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - HB2 LEU 35 10.55 +/- 2.52 0.540% * 0.0876% (0.68 1.0 0.02 0.02) = 0.001% HG LEU 28 - HB2 LEU 35 9.60 +/- 1.48 0.664% * 0.0318% (0.25 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 35 15.32 +/- 2.26 0.150% * 0.0803% (0.63 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LEU 35 16.35 +/- 2.16 0.129% * 0.0478% (0.37 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 35 61.73 +/-14.26 0.008% * 0.0926% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.927, support = 6.53, residual support = 223.1: O T QD2 LEU 35 - HB2 LEU 35 2.97 +/- 0.39 64.731% * 69.7383% (0.96 10.0 10.00 6.73 237.81) = 93.752% kept T QG2 THR 10 - HB2 LEU 35 7.08 +/- 2.12 10.007% * 29.3936% (0.41 1.0 10.00 3.59 3.08) = 6.109% kept QD1 ILE 79 - HB2 LEU 35 7.50 +/- 2.04 8.211% * 0.7278% (0.20 1.0 1.00 1.02 0.02) = 0.124% kept QG2 ILE 48 - HB2 LEU 35 7.36 +/- 1.99 8.936% * 0.0667% (0.92 1.0 1.00 0.02 0.02) = 0.012% QD1 LEU 61 - HB2 LEU 35 10.46 +/- 2.15 2.347% * 0.0324% (0.45 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 73 - HB2 LEU 35 9.52 +/- 2.29 3.506% * 0.0127% (0.17 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HB2 LEU 35 12.19 +/- 1.43 1.314% * 0.0143% (0.20 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HB2 LEU 35 13.26 +/- 1.64 0.949% * 0.0143% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.979, support = 6.56, residual support = 235.3: O T QD1 LEU 35 - HB2 LEU 35 2.41 +/- 0.34 88.478% * 87.2695% (0.99 10.0 10.00 6.60 237.81) = 98.936% kept T QG2 THR 10 - HB2 LEU 35 7.08 +/- 2.12 6.567% * 12.6134% (0.14 1.0 10.00 3.59 3.08) = 1.061% kept QD2 LEU 68 - HB2 LEU 35 8.71 +/- 1.91 2.778% * 0.0705% (0.80 1.0 1.00 0.02 0.02) = 0.003% QB ALA 24 - HB2 LEU 35 12.82 +/- 1.55 0.706% * 0.0330% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 4 - HB2 LEU 35 10.18 +/- 1.33 1.471% * 0.0136% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 = 237.8: O T HA LEU 35 - HB3 LEU 35 2.73 +/- 0.24 92.292% * 99.1127% (0.76 10.0 10.00 6.31 237.81) = 99.992% kept T HA LEU 71 - HB3 LEU 35 15.97 +/- 2.36 0.663% * 0.6011% (0.46 1.0 10.00 0.02 0.02) = 0.004% HA LYS+ 109 - HB3 LEU 35 36.75 +/-11.73 2.574% * 0.0482% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB THR 62 - HB3 LEU 35 14.62 +/- 3.01 0.960% * 0.0957% (0.73 1.0 1.00 0.02 0.02) = 0.001% HA MET 26 - HB3 LEU 35 12.76 +/- 1.40 1.194% * 0.0247% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HB3 LEU 35 18.27 +/- 4.84 1.009% * 0.0247% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - HB3 LEU 35 13.15 +/- 0.93 0.985% * 0.0247% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HB3 LEU 35 42.62 +/-11.75 0.323% * 0.0681% (0.52 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 6.23, residual support = 237.8: O T HA LEU 35 - HB2 LEU 35 2.79 +/- 0.23 93.272% * 99.1127% (1.00 10.0 10.00 6.23 237.81) = 99.992% kept T HA LEU 71 - HB2 LEU 35 15.51 +/- 2.62 0.770% * 0.6011% (0.60 1.0 10.00 0.02 0.02) = 0.005% HB THR 62 - HB2 LEU 35 14.29 +/- 2.86 1.287% * 0.0957% (0.96 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 109 - HB2 LEU 35 36.99 +/-11.52 1.065% * 0.0482% (0.48 1.0 1.00 0.02 0.02) = 0.001% HA MET 26 - HB2 LEU 35 12.13 +/- 1.16 1.386% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - HB2 LEU 35 12.56 +/- 1.11 1.229% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HB2 LEU 35 18.31 +/- 4.49 0.841% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HB2 LEU 35 42.86 +/-11.50 0.151% * 0.0681% (0.68 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.669, support = 6.14, residual support = 228.0: O T QD2 LEU 35 - HG LEU 35 2.11 +/- 0.02 65.293% * 57.7988% (0.69 10.0 10.00 6.28 237.81) = 95.652% kept T QG2 THR 10 - HG LEU 35 7.00 +/- 2.56 4.681% * 27.2525% (0.32 1.0 10.00 3.47 3.08) = 3.234% kept T QD2 LEU 35 - HG2 LYS+ 32 7.06 +/- 1.23 3.246% * 9.3459% (0.11 1.0 10.00 2.74 55.31) = 0.769% kept QD1 ILE 79 - HG LEU 35 6.76 +/- 2.38 5.721% * 1.4619% (0.28 1.0 1.00 1.24 0.02) = 0.212% kept T QG2 THR 10 - HG2 LYS+ 32 9.02 +/- 2.30 1.253% * 3.9737% (0.05 1.0 10.00 1.80 1.84) = 0.126% kept QG2 ILE 48 - HG LEU 35 7.18 +/- 2.18 2.962% * 0.0529% (0.63 1.0 1.00 0.02 0.02) = 0.004% QG2 ILE 48 - HG2 LYS+ 32 5.68 +/- 1.55 5.702% * 0.0086% (0.10 1.0 1.00 0.02 16.32) = 0.001% QG2 VAL 73 - HG LEU 35 8.75 +/- 2.56 2.085% * 0.0214% (0.25 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 61 - HG LEU 35 10.63 +/- 2.18 0.976% * 0.0192% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 35 11.58 +/- 1.72 0.606% * 0.0236% (0.28 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 61 - HG2 LYS+ 32 7.65 +/- 1.58 2.845% * 0.0031% (0.04 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 79 - HG2 LYS+ 32 7.78 +/- 1.82 2.308% * 0.0038% (0.05 1.0 1.00 0.02 0.29) = 0.000% QD1 LEU 57 - HG LEU 35 12.88 +/- 2.00 0.340% * 0.0236% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 LYS+ 32 9.08 +/- 1.89 1.262% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HG2 LYS+ 32 12.17 +/- 1.34 0.373% * 0.0038% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG2 LYS+ 32 12.78 +/- 1.47 0.347% * 0.0038% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.8, support = 6.21, residual support = 231.4: O T QD1 LEU 35 - HG LEU 35 2.11 +/- 0.02 75.333% * 75.5208% (0.82 10.0 10.00 6.28 237.81) = 96.761% kept T QD1 LEU 35 - HG2 LYS+ 32 5.16 +/- 1.00 10.688% * 12.2115% (0.13 1.0 10.00 4.24 55.31) = 2.220% kept T QG2 THR 10 - HG LEU 35 7.00 +/- 2.56 5.414% * 10.6165% (0.12 1.0 10.00 3.47 3.08) = 0.978% kept T QG2 THR 10 - HG2 LYS+ 32 9.02 +/- 2.30 1.437% * 1.5480% (0.02 1.0 10.00 1.80 1.84) = 0.038% QD2 LEU 68 - HG LEU 35 8.31 +/- 2.23 2.207% * 0.0655% (0.71 1.0 1.00 0.02 0.02) = 0.002% QD2 LEU 68 - HG2 LYS+ 32 6.70 +/- 1.84 3.933% * 0.0106% (0.12 1.0 1.00 0.02 0.02) = 0.001% QB ALA 24 - HG LEU 35 12.09 +/- 1.67 0.486% * 0.0233% (0.25 1.0 1.00 0.02 0.02) = 0.000% QB ALA 24 - HG2 LYS+ 32 11.73 +/- 1.27 0.502% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.78 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 = 0.773, support = 6.37, residual support = 235.6: O HB3 LEU 35 - HG LEU 35 2.52 +/- 0.27 45.439% * 91.1415% (0.78 10.0 6.40 237.81) = 99.039% kept QG2 THR 10 - HG LEU 35 7.00 +/- 2.56 4.951% * 5.0543% (0.25 1.0 3.47 3.08) = 0.598% kept HB3 LEU 35 - HG2 LYS+ 32 6.76 +/- 0.94 3.327% * 2.1312% (0.13 1.0 2.89 55.31) = 0.170% kept HB3 LEU 28 - HG2 LYS+ 32 5.80 +/- 1.41 8.979% * 0.5527% (0.13 1.0 0.75 7.52) = 0.119% kept HB2 LYS+ 20 - HG LEU 35 5.96 +/- 3.00 14.912% * 0.0911% (0.78 1.0 0.02 0.02) = 0.033% QG2 THR 10 - HG2 LYS+ 32 9.02 +/- 2.30 1.825% * 0.4249% (0.04 1.0 1.80 1.84) = 0.019% HG2 LYS+ 20 - HG LEU 35 5.76 +/- 2.37 12.424% * 0.0545% (0.47 1.0 0.02 0.02) = 0.016% HB3 LEU 28 - HG LEU 35 10.96 +/- 1.26 0.745% * 0.0911% (0.78 1.0 0.02 0.02) = 0.002% HB3 LEU 7 - HG LEU 35 9.36 +/- 2.94 1.524% * 0.0396% (0.34 1.0 0.02 0.02) = 0.001% HG3 ARG+ 47 - HG LEU 35 10.94 +/- 1.90 0.707% * 0.0623% (0.53 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - HG LEU 35 33.40 +/-10.93 0.435% * 0.0623% (0.53 1.0 0.02 0.02) = 0.001% HG3 LYS+ 58 - HG LEU 35 15.44 +/- 2.53 0.414% * 0.0623% (0.53 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HG LEU 35 14.46 +/- 2.45 0.349% * 0.0568% (0.48 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HG2 LYS+ 32 9.76 +/- 2.11 1.094% * 0.0101% (0.09 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 LYS+ 32 10.84 +/- 2.33 0.722% * 0.0147% (0.13 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 LYS+ 32 10.59 +/- 2.07 0.835% * 0.0088% (0.08 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 LYS+ 32 15.23 +/- 1.87 0.302% * 0.0101% (0.09 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HG2 LYS+ 32 12.58 +/- 2.40 0.470% * 0.0064% (0.05 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 LYS+ 32 14.20 +/- 1.97 0.285% * 0.0092% (0.08 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 LYS+ 32 32.97 +/-10.51 0.238% * 0.0101% (0.09 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HG LEU 35 62.21 +/-14.25 0.012% * 0.0911% (0.78 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HG2 LYS+ 32 61.42 +/-13.96 0.011% * 0.0147% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.59 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 = 5.74, residual support = 237.8: O T HA LEU 35 - HG LEU 35 3.41 +/- 0.48 64.780% * 98.8742% (0.79 10.0 10.00 5.74 237.81) = 99.978% kept T HA LEU 71 - HG LEU 35 15.04 +/- 2.44 1.072% * 0.7830% (0.63 1.0 10.00 0.02 0.02) = 0.013% HB THR 62 - HG LEU 35 14.51 +/- 3.20 1.771% * 0.0889% (0.71 1.0 1.00 0.02 0.02) = 0.002% HA LEU 35 - HG2 LYS+ 32 8.05 +/- 0.58 6.087% * 0.0160% (0.13 1.0 1.00 0.02 55.31) = 0.002% HB THR 62 - HG2 LYS+ 32 10.41 +/- 2.14 5.374% * 0.0144% (0.12 1.0 1.00 0.02 0.02) = 0.001% HA MET 26 - HG LEU 35 12.04 +/- 1.74 1.704% * 0.0385% (0.31 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 94 - HG LEU 35 18.35 +/- 4.61 0.802% * 0.0385% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA LEU 71 - HG2 LYS+ 32 11.84 +/- 2.17 2.357% * 0.0127% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - HG2 LYS+ 32 9.34 +/- 0.92 3.891% * 0.0062% (0.05 1.0 1.00 0.02 0.18) = 0.000% HB2 SER 27 - HG LEU 35 12.88 +/- 0.99 1.330% * 0.0158% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - HG2 LYS+ 32 7.53 +/- 0.82 7.259% * 0.0026% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HG LEU 35 37.29 +/-11.90 0.500% * 0.0349% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HG2 LYS+ 32 17.28 +/- 5.67 2.294% * 0.0062% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HG LEU 35 43.16 +/-11.91 0.128% * 0.0539% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HG2 LYS+ 32 36.77 +/-11.50 0.463% * 0.0057% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HG2 LYS+ 32 42.37 +/-11.94 0.189% * 0.0087% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.01 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 = 0.819, support = 6.75, residual support = 229.3: O T QD2 LEU 35 - QD1 LEU 35 2.04 +/- 0.07 61.577% * 67.4378% (0.84 10.0 10.00 6.93 237.81) = 96.365% kept T QG2 THR 10 - QD1 LEU 35 6.43 +/- 2.13 4.635% * 31.7973% (0.39 1.0 10.00 2.14 3.08) = 3.420% kept QD1 ILE 79 - QD1 LEU 35 5.42 +/- 2.13 13.864% * 0.6008% (0.34 1.0 1.00 0.44 0.02) = 0.193% kept QG2 ILE 48 - QD1 LEU 35 5.46 +/- 2.13 12.142% * 0.0617% (0.76 1.0 1.00 0.02 0.02) = 0.017% QG2 VAL 73 - QD1 LEU 35 6.90 +/- 2.20 3.740% * 0.0249% (0.31 1.0 1.00 0.02 0.02) = 0.002% QD1 LEU 61 - QD1 LEU 35 8.47 +/- 1.96 2.172% * 0.0224% (0.28 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - QD1 LEU 35 9.12 +/- 1.52 1.329% * 0.0275% (0.34 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 57 - QD1 LEU 35 10.66 +/- 1.87 0.541% * 0.0275% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.54 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 = 0.963, support = 6.3, residual support = 228.5: O T HG LEU 35 - QD1 LEU 35 2.11 +/- 0.02 51.157% * 37.5725% (0.98 10.0 10.00 6.28 237.81) = 54.986% kept O T HB2 LEU 35 - QD1 LEU 35 2.41 +/- 0.34 37.148% * 37.5725% (0.98 10.0 10.00 6.60 237.81) = 39.929% kept T HG2 LYS+ 32 - QD1 LEU 35 5.16 +/- 1.00 7.162% * 24.7969% (0.65 1.0 10.00 4.24 55.31) = 5.080% kept HB3 MET 46 - QD1 LEU 35 6.72 +/- 1.75 3.180% * 0.0380% (0.99 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 50 - QD1 LEU 35 9.07 +/- 2.68 1.353% * 0.0202% (0.53 1.0 1.00 0.02 0.02) = 0.001% Distance limit 2.59 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 = 0.918, support = 6.94, residual support = 235.8: O HB3 LEU 35 - QD1 LEU 35 2.79 +/- 0.46 43.058% * 95.9872% (0.92 10.0 6.98 237.81) = 99.143% kept QG2 THR 10 - QD1 LEU 35 6.43 +/- 2.13 9.661% * 3.3471% (0.30 1.0 2.14 3.08) = 0.776% kept HB2 LYS+ 20 - QD1 LEU 35 5.29 +/- 2.56 15.318% * 0.1003% (0.97 1.0 0.02 0.02) = 0.037% HG2 LYS+ 20 - QD1 LEU 35 5.13 +/- 2.32 22.004% * 0.0547% (0.53 1.0 0.02 0.02) = 0.029% HB3 LEU 28 - QD1 LEU 35 8.25 +/- 1.36 2.121% * 0.1003% (0.97 1.0 0.02 0.02) = 0.005% HB3 LEU 7 - QD1 LEU 35 7.87 +/- 2.64 4.512% * 0.0466% (0.45 1.0 0.02 0.02) = 0.005% HG3 ARG+ 47 - QD1 LEU 35 9.15 +/- 1.62 1.436% * 0.0714% (0.69 1.0 0.02 0.02) = 0.002% HB3 LYS+ 58 - QD1 LEU 35 11.77 +/- 2.24 0.788% * 0.0619% (0.59 1.0 0.02 0.02) = 0.001% HG3 LYS+ 58 - QD1 LEU 35 12.58 +/- 2.39 0.671% * 0.0631% (0.61 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - QD1 LEU 35 27.76 +/- 9.28 0.391% * 0.0714% (0.69 1.0 0.02 0.02) = 0.001% QG LYS+ 120 - QD1 LEU 35 51.54 +/-12.22 0.040% * 0.0960% (0.92 1.0 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.04 A, kept. Peak 463 (4.27, 0.60, 26.01 ppm): 8 chemical-shift based assignments, quality = 0.99, support = 6.31, residual support = 237.6: T HA LEU 35 - QD1 LEU 35 3.21 +/- 0.57 78.392% * 98.4715% (0.99 10.00 6.31 237.81) = 99.924% kept HA MET 26 - QD1 LEU 35 9.01 +/- 1.48 4.967% * 0.6029% (0.31 1.00 0.39 0.02) = 0.039% T HA LEU 71 - QD1 LEU 35 11.81 +/- 2.17 3.300% * 0.6824% (0.69 10.00 0.02 0.02) = 0.029% HB THR 62 - QD1 LEU 35 11.55 +/- 2.74 3.244% * 0.0917% (0.92 1.00 0.02 0.02) = 0.004% HA LYS+ 109 - QD1 LEU 35 30.97 +/-10.13 3.193% * 0.0408% (0.41 1.00 0.02 0.02) = 0.002% HB2 SER 27 - QD1 LEU 35 9.69 +/- 0.93 3.890% * 0.0197% (0.20 1.00 0.02 0.02) = 0.001% HA GLU- 94 - QD1 LEU 35 15.68 +/- 3.77 2.345% * 0.0307% (0.31 1.00 0.02 0.02) = 0.001% HA THR 111 - QD1 LEU 35 35.82 +/-10.19 0.670% * 0.0603% (0.61 1.00 0.02 0.02) = 0.001% Distance limit 3.80 A violated in 0 structures by 0.02 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 = 0.951, support = 6.33, residual support = 228.5: O T HG LEU 35 - QD2 LEU 35 2.11 +/- 0.02 49.460% * 34.0059% (0.98 10.0 10.00 6.28 237.81) = 66.770% kept O T HB2 LEU 35 - QD2 LEU 35 2.97 +/- 0.39 21.110% * 34.0059% (0.98 10.0 10.00 6.73 237.81) = 28.498% kept T HG2 LYS+ 32 - QD2 LEU 35 7.06 +/- 1.23 2.595% * 22.4430% (0.65 1.0 10.00 2.74 55.31) = 2.312% kept T HB3 MET 46 - QG2 THR 10 4.96 +/- 1.57 15.202% * 2.7885% (0.08 1.0 10.00 8.22 35.86) = 1.683% kept T HG LEU 35 - QG2 THR 10 7.00 +/- 2.56 3.765% * 2.7577% (0.08 1.0 10.00 3.47 3.08) = 0.412% kept T HB2 LEU 35 - QG2 THR 10 7.08 +/- 2.12 2.482% * 2.7577% (0.08 1.0 10.00 3.59 3.08) = 0.272% kept T HB2 LEU 50 - QG2 THR 10 8.86 +/- 1.46 1.057% * 1.1706% (0.04 1.0 10.00 1.58 0.12) = 0.049% HB3 MET 46 - QD2 LEU 35 7.04 +/- 1.51 2.722% * 0.0344% (0.99 1.0 1.00 0.02 0.02) = 0.004% T HG2 LYS+ 32 - QG2 THR 10 9.02 +/- 2.30 0.926% * 0.0182% (0.05 1.0 10.00 0.02 1.84) = 0.001% HB2 LEU 50 - QD2 LEU 35 10.39 +/- 2.46 0.681% * 0.0183% (0.53 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.894, support = 6.41, residual support = 237.1: T HA LEU 35 - QD2 LEU 35 2.16 +/- 0.39 84.500% * 90.0391% (0.90 10.00 6.43 237.81) = 99.699% kept T HA LEU 35 - QG2 THR 10 8.22 +/- 1.82 2.705% * 7.0295% (0.07 10.00 1.93 3.08) = 0.249% kept T HB THR 62 - QG2 THR 10 10.69 +/- 2.19 1.825% * 1.6341% (0.06 10.00 0.53 0.02) = 0.039% T HA LEU 71 - QD2 LEU 35 13.62 +/- 2.09 0.629% * 0.8709% (0.87 10.00 0.02 0.02) = 0.007% HB THR 62 - QD2 LEU 35 13.22 +/- 3.19 1.525% * 0.0767% (0.76 1.00 0.02 0.02) = 0.002% HA GLU- 101 - QD2 LEU 35 17.47 +/- 5.70 3.390% * 0.0199% (0.20 1.00 0.02 0.02) = 0.001% HA MET 26 - QD2 LEU 35 10.52 +/- 1.68 1.185% * 0.0489% (0.49 1.00 0.02 0.02) = 0.001% HA GLU- 94 - QD2 LEU 35 15.66 +/- 4.35 1.159% * 0.0489% (0.49 1.00 0.02 0.02) = 0.001% T HA LEU 71 - QG2 THR 10 13.15 +/- 2.15 0.698% * 0.0706% (0.07 10.00 0.02 0.02) = 0.001% T HA MET 26 - QG2 THR 10 14.59 +/- 1.73 0.441% * 0.0396% (0.04 10.00 0.02 0.02) = 0.000% HA LYS+ 109 - QD2 LEU 35 30.99 +/- 9.61 0.553% * 0.0250% (0.25 1.00 0.02 0.02) = 0.000% T HA GLU- 101 - QG2 THR 10 17.23 +/- 4.89 0.612% * 0.0161% (0.02 10.00 0.02 0.02) = 0.000% HA THR 111 - QD2 LEU 35 35.88 +/- 9.58 0.127% * 0.0413% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QG2 THR 10 14.03 +/- 2.23 0.486% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% T HA THR 111 - QG2 THR 10 35.78 +/- 8.91 0.050% * 0.0335% (0.03 10.00 0.02 0.02) = 0.000% HA LYS+ 109 - QG2 THR 10 30.94 +/- 9.03 0.114% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.02 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 = 0.826, support = 6.79, residual support = 222.7: T QD2 LEU 37 - HA LEU 37 2.78 +/- 0.60 46.891% * 76.5952% (0.83 10.00 6.97 229.00) = 97.143% kept T QG1 VAL 84 - HA GLU- 89 9.43 +/- 2.40 4.575% * 12.5583% (0.70 10.00 0.39 0.02) = 1.554% kept QG2 VAL 39 - HA LEU 37 5.38 +/- 0.85 10.401% * 3.4860% (0.54 1.00 1.40 26.93) = 0.981% kept QG2 THR 10 - HA GLU- 89 8.71 +/- 1.64 2.678% * 1.9390% (0.73 1.00 0.58 0.02) = 0.140% kept T QG2 VAL 84 - HA GLU- 89 8.64 +/- 2.44 5.161% * 0.3650% (0.40 10.00 0.02 0.02) = 0.051% T QG1 VAL 84 - HA GLU- 98 13.11 +/- 4.33 1.656% * 0.4938% (0.54 10.00 0.02 0.02) = 0.022% T QD2 LEU 37 - HA GLU- 98 16.31 +/- 6.27 1.161% * 0.6785% (0.74 10.00 0.02 0.02) = 0.021% QG2 THR 10 - HA LEU 37 10.68 +/- 1.47 1.166% * 0.5430% (0.63 1.00 0.19 0.02) = 0.017% T QG1 VAL 84 - HA LEU 37 11.76 +/- 1.64 0.829% * 0.5574% (0.61 10.00 0.02 0.02) = 0.013% T QD2 LEU 37 - HA GLU- 89 17.12 +/- 2.98 0.383% * 0.8858% (0.96 10.00 0.02 0.02) = 0.009% T QG2 VAL 84 - HA LEU 37 11.30 +/- 1.67 0.978% * 0.3156% (0.34 10.00 0.02 0.02) = 0.008% T QG2 VAL 84 - HA GLU- 98 13.18 +/- 3.40 1.071% * 0.2796% (0.30 10.00 0.02 0.02) = 0.008% QG2 VAL 39 - HA GLU- 89 12.59 +/- 4.27 3.336% * 0.0574% (0.62 1.00 0.02 0.02) = 0.005% QG2 VAL 39 - HA GLU- 98 15.25 +/- 6.15 4.024% * 0.0440% (0.48 1.00 0.02 0.02) = 0.005% QG2 ILE 9 - HA LEU 37 9.92 +/- 2.90 2.352% * 0.0527% (0.57 1.00 0.02 0.02) = 0.003% QD1 ILE 9 - HA LEU 37 10.14 +/- 2.45 1.594% * 0.0615% (0.67 1.00 0.02 0.02) = 0.003% QD1 ILE 9 - HA GLU- 89 13.23 +/- 2.62 1.230% * 0.0711% (0.77 1.00 0.02 0.02) = 0.002% QD1 ILE 9 - HA GLU- 98 17.04 +/- 5.35 1.538% * 0.0545% (0.59 1.00 0.02 0.02) = 0.002% QG2 ILE 9 - HA GLU- 89 12.02 +/- 2.77 1.275% * 0.0610% (0.66 1.00 0.02 0.02) = 0.002% QG2 ILE 9 - HA GLU- 98 16.61 +/- 4.81 1.180% * 0.0467% (0.51 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - HA LEU 37 13.46 +/- 1.46 0.520% * 0.0752% (0.82 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA GLU- 98 15.11 +/- 3.13 0.576% * 0.0512% (0.56 1.00 0.02 0.02) = 0.001% QD1 LEU 7 - HA LEU 37 13.43 +/- 1.07 0.494% * 0.0527% (0.57 1.00 0.02 0.02) = 0.001% QD1 LEU 50 - HA GLU- 89 16.30 +/- 1.35 0.321% * 0.0796% (0.87 1.00 0.02 0.02) = 0.001% QG2 ILE 79 - HA GLU- 89 12.50 +/- 1.34 0.757% * 0.0333% (0.36 1.00 0.02 0.02) = 0.001% QD1 LEU 50 - HA GLU- 98 19.15 +/- 4.22 0.373% * 0.0610% (0.66 1.00 0.02 0.02) = 0.001% QG2 ILE 79 - HA LEU 37 11.41 +/- 0.99 0.786% * 0.0288% (0.31 1.00 0.02 0.02) = 0.001% QD1 LEU 7 - HA GLU- 98 18.35 +/- 4.22 0.459% * 0.0467% (0.51 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - HA GLU- 98 18.13 +/- 4.72 0.317% * 0.0667% (0.72 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - HA GLU- 89 18.39 +/- 1.95 0.218% * 0.0870% (0.95 1.00 0.02 0.02) = 0.001% QD1 LEU 7 - HA GLU- 89 16.74 +/- 1.27 0.292% * 0.0610% (0.66 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HA LEU 37 17.71 +/- 1.44 0.247% * 0.0688% (0.75 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HA GLU- 98 15.92 +/- 3.39 0.552% * 0.0255% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 98 21.68 +/- 5.15 0.186% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 89 21.50 +/- 2.45 0.142% * 0.0221% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LEU 37 19.81 +/- 1.51 0.157% * 0.0191% (0.21 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA LEU 37 40.93 +/-10.80 0.066% * 0.0191% (0.21 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA GLU- 89 40.88 +/- 8.05 0.026% * 0.0221% (0.24 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA GLU- 98 35.79 +/- 5.44 0.031% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.12 A, kept. Peak 473 (0.93, 4.17, 57.08 ppm): 21 chemical-shift based assignments, quality = 0.8, support = 6.39, residual support = 212.9: T QD1 LEU 37 - HA LEU 37 3.99 +/- 0.16 27.695% * 85.7446% (0.83 10.00 6.78 229.00) = 92.363% kept QG1 VAL 97 - HA GLU- 98 3.70 +/- 0.80 37.073% * 3.7292% (0.45 1.00 1.60 16.25) = 5.377% kept QG1 VAL 39 - HA LEU 37 6.08 +/- 0.60 9.526% * 4.7026% (0.51 1.00 1.79 26.93) = 1.742% kept QG2 THR 10 - HA GLU- 89 8.71 +/- 1.64 3.450% * 2.6534% (0.88 1.00 0.58 0.02) = 0.356% kept T QD1 LEU 37 - HA GLU- 98 16.24 +/- 6.24 1.836% * 0.7596% (0.73 10.00 0.02 0.02) = 0.054% QG2 THR 10 - HA LEU 37 10.68 +/- 1.47 1.854% * 0.7430% (0.76 1.00 0.19 0.02) = 0.054% QG1 VAL 39 - HA GLU- 89 12.21 +/- 4.25 6.696% * 0.0607% (0.59 1.00 0.02 0.02) = 0.016% T QD1 LEU 37 - HA GLU- 89 18.00 +/- 2.70 0.402% * 0.9916% (0.96 10.00 0.02 0.02) = 0.016% QG1 VAL 97 - HA LEU 37 15.84 +/- 6.29 3.408% * 0.0525% (0.51 1.00 0.02 0.02) = 0.007% QG1 VAL 39 - HA GLU- 98 15.48 +/- 5.58 2.865% * 0.0465% (0.45 1.00 0.02 0.02) = 0.005% QG1 VAL 97 - HA GLU- 89 13.55 +/- 2.76 1.078% * 0.0607% (0.59 1.00 0.02 0.02) = 0.003% QG2 THR 10 - HA GLU- 98 15.11 +/- 3.13 0.723% * 0.0700% (0.68 1.00 0.02 0.02) = 0.002% QG1 VAL 73 - HA LEU 37 15.27 +/- 1.84 0.605% * 0.0525% (0.51 1.00 0.02 0.02) = 0.001% HG LEU 57 - HA GLU- 89 14.85 +/- 2.87 0.679% * 0.0411% (0.40 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - HA GLU- 89 16.86 +/- 2.26 0.399% * 0.0607% (0.59 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - HA GLU- 98 18.32 +/- 4.13 0.427% * 0.0465% (0.45 1.00 0.02 0.02) = 0.001% HG LEU 57 - HA GLU- 98 20.86 +/- 5.68 0.625% * 0.0315% (0.30 1.00 0.02 0.02) = 0.001% HG3 ARG+ 74 - HA GLU- 98 26.71 +/- 6.52 0.251% * 0.0344% (0.33 1.00 0.02 0.02) = 0.000% HG LEU 57 - HA LEU 37 21.92 +/- 1.35 0.174% * 0.0356% (0.34 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA GLU- 89 25.01 +/- 2.38 0.112% * 0.0449% (0.43 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA LEU 37 24.65 +/- 1.72 0.122% * 0.0388% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.05 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 = 6.74, residual support = 229.0: O T HB3 LEU 37 - HB2 LEU 37 1.75 +/- 0.00 91.744% * 99.2015% (0.80 10.0 10.00 6.74 229.00) = 99.997% kept HD3 LYS+ 34 - HB2 LEU 37 7.01 +/- 1.93 4.530% * 0.0309% (0.25 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 33 - HB2 LEU 37 8.67 +/- 2.04 1.507% * 0.0449% (0.36 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 34 - HB2 LEU 37 7.87 +/- 1.51 1.436% * 0.0250% (0.20 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 57 - HB2 LEU 37 22.62 +/- 1.90 0.046% * 0.3756% (0.30 1.0 10.00 0.02 0.02) = 0.000% HB3 GLN 49 - HB2 LEU 37 17.62 +/- 2.14 0.109% * 0.0801% (0.65 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HB2 LEU 37 14.95 +/- 2.65 0.304% * 0.0250% (0.20 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 37 18.82 +/- 1.67 0.080% * 0.0836% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB2 LEU 37 17.60 +/- 1.88 0.104% * 0.0487% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 37 21.52 +/- 1.89 0.054% * 0.0316% (0.26 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HB2 LEU 37 20.82 +/- 2.61 0.069% * 0.0223% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 LEU 37 46.31 +/-11.65 0.018% * 0.0309% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.43 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 = 0.763, support = 6.7, residual support = 228.9: O T HB2 LEU 37 - HB3 LEU 37 1.75 +/- 0.00 71.570% * 79.7895% (0.80 10.0 10.00 6.74 229.00) = 93.729% kept O T HG LEU 37 - HB3 LEU 37 2.73 +/- 0.30 21.116% * 17.9225% (0.18 10.0 10.00 6.28 229.00) = 6.212% kept HD2 LYS+ 34 - HB3 LEU 37 7.05 +/- 1.66 2.077% * 1.6726% (0.79 1.0 1.00 0.42 0.02) = 0.057% HD2 LYS+ 33 - HB3 LEU 37 9.69 +/- 2.43 1.021% * 0.0224% (0.23 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HB2 LEU 57 35.27 +/-12.72 1.629% * 0.0138% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HB2 LEU 57 7.99 +/- 1.11 0.996% * 0.0144% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 LEU 37 31.69 +/- 9.84 0.230% * 0.0615% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LEU 57 11.29 +/- 2.44 0.404% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 37 15.40 +/- 1.56 0.116% * 0.0585% (0.59 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 57 11.16 +/- 2.28 0.515% * 0.0131% (0.13 1.0 1.00 0.02 0.02) = 0.000% T HB2 LEU 37 - HB2 LEU 57 22.62 +/- 1.90 0.036% * 0.1788% (0.18 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB3 LEU 37 19.79 +/- 2.14 0.058% * 0.0777% (0.78 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HB3 LEU 37 18.23 +/- 1.40 0.068% * 0.0645% (0.65 1.0 1.00 0.02 0.02) = 0.000% T HG LEU 37 - HB2 LEU 57 23.04 +/- 1.72 0.034% * 0.0402% (0.04 1.0 10.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB2 LEU 57 19.92 +/- 1.81 0.053% * 0.0177% (0.18 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 33 - HB2 LEU 57 21.02 +/- 1.84 0.045% * 0.0050% (0.05 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - HB3 LEU 37 56.18 +/-12.80 0.007% * 0.0124% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - HB3 LEU 37 59.54 +/-13.38 0.005% * 0.0124% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - HB2 LEU 57 59.30 +/-14.18 0.012% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - HB2 LEU 57 62.76 +/-14.43 0.008% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 0.809, support = 6.87, residual support = 228.4: O T QD1 LEU 37 - HB2 LEU 37 2.27 +/- 0.11 94.304% * 90.4851% (0.81 10.0 10.00 6.88 229.00) = 99.697% kept QG1 VAL 39 - HB2 LEU 37 7.53 +/- 0.64 2.912% * 8.5519% (0.56 1.0 1.00 2.75 26.93) = 0.291% kept QG2 THR 10 - HB2 LEU 37 11.07 +/- 1.91 1.196% * 0.7739% (0.74 1.0 1.00 0.19 0.02) = 0.011% QG1 VAL 97 - HB2 LEU 37 15.95 +/- 6.00 0.898% * 0.0622% (0.56 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - HB2 LEU 37 14.31 +/- 1.97 0.479% * 0.0622% (0.56 1.0 1.00 0.02 0.02) = 0.000% HG LEU 57 - HB2 LEU 37 21.58 +/- 1.99 0.122% * 0.0309% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB2 LEU 37 23.61 +/- 1.87 0.089% * 0.0340% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.801, support = 7.03, residual support = 227.9: O T QD2 LEU 37 - HB2 LEU 37 2.85 +/- 0.40 71.989% * 92.6675% (0.80 10.0 10.00 7.06 229.00) = 99.480% kept QG2 VAL 39 - HB2 LEU 37 7.08 +/- 0.62 5.433% * 5.9272% (0.49 1.0 1.00 2.09 26.93) = 0.480% kept QG2 THR 10 - HB2 LEU 37 11.07 +/- 1.91 2.133% * 0.6637% (0.61 1.0 1.00 0.19 0.02) = 0.021% QG2 ILE 9 - HB2 LEU 37 10.08 +/- 3.08 4.752% * 0.0605% (0.52 1.0 1.00 0.02 0.02) = 0.004% QG1 VAL 84 - HB2 LEU 37 11.94 +/- 2.32 3.587% * 0.0642% (0.56 1.0 1.00 0.02 0.02) = 0.003% QD1 ILE 9 - HB2 LEU 37 10.21 +/- 2.63 2.768% * 0.0715% (0.62 1.0 1.00 0.02 0.02) = 0.003% QG2 VAL 84 - HB2 LEU 37 11.44 +/- 2.43 4.244% * 0.0351% (0.30 1.0 1.00 0.02 0.02) = 0.002% QD1 LEU 68 - HB2 LEU 37 12.22 +/- 1.81 1.298% * 0.0902% (0.78 1.0 1.00 0.02 0.02) = 0.002% QD1 LEU 7 - HB2 LEU 37 12.64 +/- 1.31 1.067% * 0.0679% (0.59 1.0 1.00 0.02 0.02) = 0.001% T HG LEU 71 - HB2 LEU 37 18.43 +/- 1.81 0.343% * 0.2082% (0.18 1.0 10.00 0.02 0.02) = 0.001% QG2 ILE 79 - HB2 LEU 37 11.01 +/- 1.34 1.711% * 0.0319% (0.28 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 50 - HB2 LEU 37 17.00 +/- 1.88 0.416% * 0.0863% (0.75 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 114 - HB2 LEU 37 40.93 +/-10.46 0.259% * 0.0260% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.768, support = 6.22, residual support = 233.9: O T QD1 LEU 37 - HB3 LEU 37 2.43 +/- 0.19 52.731% * 89.7511% (0.81 10.0 10.00 6.15 229.00) = 94.372% kept O T HG LEU 57 - HB2 LEU 57 2.71 +/- 0.29 40.210% * 6.8620% (0.06 10.0 10.00 7.54 323.33) = 5.502% kept QG1 VAL 39 - HB3 LEU 37 7.56 +/- 0.60 2.203% * 2.7811% (0.56 1.0 1.00 0.90 26.93) = 0.122% kept QG2 THR 10 - HB3 LEU 37 11.66 +/- 1.84 0.744% * 0.0817% (0.74 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 97 - HB3 LEU 37 16.27 +/- 6.42 0.696% * 0.0617% (0.56 1.0 1.00 0.02 0.02) = 0.001% T QD1 LEU 37 - HB2 LEU 57 20.10 +/- 1.78 0.123% * 0.2012% (0.18 1.0 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 74 - HB2 LEU 57 13.93 +/- 1.93 0.322% * 0.0755% (0.07 1.0 10.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 57 9.48 +/- 1.36 1.021% * 0.0183% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HB3 LEU 37 15.11 +/- 2.08 0.277% * 0.0617% (0.56 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HB2 LEU 57 9.76 +/- 1.34 1.014% * 0.0138% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 57 17.79 +/- 4.31 0.310% * 0.0138% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 LEU 57 15.90 +/- 2.21 0.214% * 0.0138% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG LEU 57 - HB3 LEU 37 22.58 +/- 1.86 0.076% * 0.0306% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 LEU 37 24.38 +/- 2.12 0.059% * 0.0337% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.801, support = 6.32, residual support = 228.5: O QD2 LEU 37 - HB3 LEU 37 2.74 +/- 0.43 60.421% * 96.4336% (0.80 10.0 6.33 229.00) = 99.772% kept QG2 VAL 39 - HB3 LEU 37 7.18 +/- 0.65 4.487% * 1.5559% (0.49 1.0 0.53 26.93) = 0.120% kept QD1 LEU 50 - HB2 LEU 57 7.20 +/- 0.75 4.168% * 1.1996% (0.17 1.0 1.19 15.09) = 0.086% QG2 ILE 9 - HB3 LEU 37 10.42 +/- 3.15 9.274% * 0.0629% (0.52 1.0 0.02 0.02) = 0.010% QD1 ILE 9 - HB3 LEU 37 10.47 +/- 2.71 2.420% * 0.0744% (0.62 1.0 0.02 0.02) = 0.003% QG2 THR 10 - HB3 LEU 37 11.66 +/- 1.84 1.114% * 0.0735% (0.61 1.0 0.02 0.02) = 0.001% QG1 VAL 84 - HB3 LEU 37 12.80 +/- 2.30 1.207% * 0.0668% (0.56 1.0 0.02 0.02) = 0.001% QD1 LEU 68 - HB3 LEU 37 12.97 +/- 1.64 0.742% * 0.0939% (0.78 1.0 0.02 0.02) = 0.001% QD1 LEU 7 - HB3 LEU 37 13.21 +/- 1.51 0.727% * 0.0707% (0.59 1.0 0.02 0.02) = 0.001% QG2 VAL 84 - HB3 LEU 37 12.29 +/- 2.37 1.376% * 0.0365% (0.30 1.0 0.02 0.02) = 0.001% QG2 THR 10 - HB2 LEU 57 9.48 +/- 1.36 2.328% * 0.0165% (0.14 1.0 0.02 0.02) = 0.001% QG2 ILE 79 - HB3 LEU 37 11.67 +/- 1.37 1.078% * 0.0332% (0.28 1.0 0.02 0.02) = 0.001% QD1 LEU 50 - HB3 LEU 37 17.75 +/- 1.80 0.306% * 0.0898% (0.75 1.0 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 LEU 57 8.87 +/- 1.01 2.465% * 0.0074% (0.06 1.0 0.02 0.02) = 0.000% QD1 LEU 7 - HB2 LEU 57 11.16 +/- 1.07 1.146% * 0.0158% (0.13 1.0 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 57 11.61 +/- 2.23 1.259% * 0.0141% (0.12 1.0 0.02 0.02) = 0.000% QD1 ILE 9 - HB2 LEU 57 11.97 +/- 1.72 1.028% * 0.0167% (0.14 1.0 0.02 0.02) = 0.000% QD1 LEU 68 - HB2 LEU 57 13.03 +/- 1.71 0.752% * 0.0210% (0.18 1.0 0.02 0.02) = 0.000% QG1 VAL 84 - HB2 LEU 57 13.02 +/- 0.97 0.642% * 0.0150% (0.12 1.0 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 57 11.51 +/- 1.24 1.055% * 0.0082% (0.07 1.0 0.02 0.02) = 0.000% HG LEU 71 - HB2 LEU 57 13.39 +/- 2.71 0.977% * 0.0049% (0.04 1.0 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 57 16.99 +/- 1.93 0.342% * 0.0132% (0.11 1.0 0.02 0.02) = 0.000% HG LEU 71 - HB3 LEU 37 19.61 +/- 1.79 0.206% * 0.0217% (0.18 1.0 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 57 19.79 +/- 1.40 0.204% * 0.0216% (0.18 1.0 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 37 41.14 +/-10.39 0.150% * 0.0271% (0.23 1.0 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 57 44.14 +/-12.68 0.126% * 0.0061% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.03 A, kept. Peak 489 (4.16, 1.60, 41.87 ppm): 18 chemical-shift based assignments, quality = 0.676, support = 6.63, residual support = 228.9: O T HA LEU 37 - HB3 LEU 37 2.45 +/- 0.31 91.801% * 96.7083% (0.68 10.0 10.00 6.63 229.00) = 99.972% kept T HA GLU- 98 - HB3 LEU 37 18.77 +/- 7.50 1.503% * 1.1174% (0.78 1.0 10.00 0.02 0.02) = 0.019% T HA GLU- 89 - HB3 LEU 37 20.10 +/- 3.18 0.302% * 0.9671% (0.68 1.0 10.00 0.02 0.02) = 0.003% T HA GLU- 89 - HB2 LEU 57 14.72 +/- 3.17 0.712% * 0.2168% (0.15 1.0 10.00 0.02 0.02) = 0.002% T HA GLU- 98 - HB2 LEU 57 21.74 +/- 6.12 0.463% * 0.2504% (0.18 1.0 10.00 0.02 0.02) = 0.001% HB THR 14 - HB3 LEU 37 14.82 +/- 2.45 0.719% * 0.1038% (0.73 1.0 1.00 0.02 0.02) = 0.001% HA VAL 84 - HB3 LEU 37 16.51 +/- 2.21 0.411% * 0.1148% (0.80 1.0 1.00 0.02 0.02) = 0.001% T HA LEU 37 - HB2 LEU 57 22.83 +/- 1.28 0.137% * 0.2168% (0.15 1.0 10.00 0.02 0.02) = 0.000% HA VAL 84 - HB2 LEU 57 14.00 +/- 1.41 0.627% * 0.0257% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HB2 LEU 57 10.87 +/- 2.19 1.664% * 0.0072% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB THR 14 - HB2 LEU 57 15.49 +/- 2.04 0.500% * 0.0233% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HB3 LEU 37 16.65 +/- 2.78 0.452% * 0.0179% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HB3 LEU 37 22.31 +/- 2.95 0.240% * 0.0322% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HB3 LEU 37 60.11 +/-14.62 0.023% * 0.1069% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB3 LEU 37 52.27 +/-13.01 0.036% * 0.0519% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LEU 57 56.09 +/-15.44 0.105% * 0.0116% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HB2 LEU 57 18.44 +/- 1.40 0.267% * 0.0040% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 LEU 57 63.71 +/-16.18 0.036% * 0.0240% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 7.36, residual support = 229.0: O T HA LEU 37 - HB2 LEU 37 2.65 +/- 0.17 95.483% * 97.4684% (0.68 10.0 10.00 7.36 229.00) = 99.978% kept T HA GLU- 98 - HB2 LEU 37 18.45 +/- 6.98 1.321% * 1.1261% (0.78 1.0 10.00 0.02 0.02) = 0.016% T HA GLU- 89 - HB2 LEU 37 19.57 +/- 3.07 0.352% * 0.9747% (0.68 1.0 10.00 0.02 0.02) = 0.004% HA VAL 84 - HB2 LEU 37 15.59 +/- 2.26 0.875% * 0.1157% (0.80 1.0 1.00 0.02 0.02) = 0.001% HB THR 14 - HB2 LEU 37 14.65 +/- 2.39 0.720% * 0.1047% (0.73 1.0 1.00 0.02 0.02) = 0.001% HA THR 85 - HB2 LEU 37 15.87 +/- 2.65 0.889% * 0.0180% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HB2 LEU 37 21.31 +/- 2.71 0.246% * 0.0324% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 LEU 37 59.87 +/-14.74 0.044% * 0.1077% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LEU 37 52.03 +/-13.18 0.069% * 0.0523% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 6.28, residual support = 229.0: O T HB3 LEU 37 - HG LEU 37 2.73 +/- 0.30 65.123% * 99.1157% (0.99 10.0 10.00 6.28 229.00) = 99.986% kept HD3 LYS+ 34 - HG LEU 37 7.02 +/- 2.20 15.574% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.006% HG3 LYS+ 34 - HG LEU 37 7.39 +/- 1.76 8.683% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.002% HD3 LYS+ 33 - HG LEU 37 10.04 +/- 1.99 3.211% * 0.0372% (0.37 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 34 - HG LEU 37 7.85 +/- 1.86 5.542% * 0.0196% (0.20 1.0 1.00 0.02 0.02) = 0.002% T HB2 LEU 57 - HG LEU 37 23.04 +/- 1.72 0.124% * 0.4444% (0.45 1.0 10.00 0.02 0.02) = 0.001% HB3 GLN 49 - HG LEU 37 18.12 +/- 2.05 0.266% * 0.0860% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HG LEU 37 15.84 +/- 2.35 0.611% * 0.0306% (0.31 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HG LEU 37 19.58 +/- 1.27 0.203% * 0.0889% (0.89 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HG LEU 37 17.72 +/- 2.11 0.304% * 0.0407% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG LEU 37 21.75 +/- 1.87 0.150% * 0.0322% (0.32 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HG LEU 37 21.09 +/- 2.54 0.169% * 0.0276% (0.28 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 37 46.88 +/-12.02 0.041% * 0.0372% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.22 A, kept. Peak 493 (0.93, 1.72, 27.63 ppm): 7 chemical-shift based assignments, quality = 0.992, support = 6.2, residual support = 228.7: O T QD1 LEU 37 - HG LEU 37 2.10 +/- 0.01 95.472% * 94.1790% (0.99 10.0 10.00 6.21 229.00) = 99.851% kept QG1 VAL 39 - HG LEU 37 7.29 +/- 0.52 2.390% * 5.5386% (0.64 1.0 1.00 1.81 26.93) = 0.147% kept QG2 THR 10 - HG LEU 37 11.49 +/- 1.64 0.724% * 0.0861% (0.91 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 97 - HG LEU 37 16.53 +/- 6.26 0.895% * 0.0611% (0.64 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - HG LEU 37 14.48 +/- 1.98 0.357% * 0.0611% (0.64 1.0 1.00 0.02 0.02) = 0.000% HG LEU 57 - HG LEU 37 22.11 +/- 1.71 0.088% * 0.0354% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HG LEU 37 23.42 +/- 2.21 0.075% * 0.0388% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 6.23, residual support = 229.0: O T QD2 LEU 37 - HG LEU 37 2.10 +/- 0.02 89.542% * 99.2055% (0.99 10.0 10.00 6.23 229.00) = 99.991% kept QG2 VAL 39 - HG LEU 37 7.18 +/- 0.64 2.411% * 0.0765% (0.76 1.0 1.00 0.02 26.93) = 0.002% QG2 ILE 9 - HG LEU 37 9.87 +/- 2.89 2.190% * 0.0801% (0.80 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 9 - HG LEU 37 9.84 +/- 2.48 1.471% * 0.0898% (0.89 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - HG LEU 37 13.22 +/- 2.11 0.689% * 0.0836% (0.83 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - HG LEU 37 12.29 +/- 2.09 0.561% * 0.1001% (0.99 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HG LEU 37 11.49 +/- 1.64 0.676% * 0.0745% (0.74 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HG LEU 37 12.61 +/- 2.23 0.793% * 0.0527% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HG LEU 37 11.09 +/- 1.54 0.750% * 0.0487% (0.48 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HG LEU 37 12.41 +/- 1.59 0.513% * 0.0567% (0.56 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HG LEU 37 17.11 +/- 1.99 0.190% * 0.0801% (0.80 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG LEU 37 19.14 +/- 1.74 0.129% * 0.0341% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 37 41.50 +/-10.76 0.084% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.83, support = 6.89, residual support = 228.9: O T HA LEU 37 - HG LEU 37 3.51 +/- 0.40 91.659% * 97.4684% (0.83 10.0 10.00 6.89 229.00) = 99.956% kept T HA GLU- 98 - HG LEU 37 19.15 +/- 7.26 2.593% * 1.1261% (0.96 1.0 10.00 0.02 0.02) = 0.033% T HA GLU- 89 - HG LEU 37 20.21 +/- 3.21 0.662% * 0.9747% (0.83 1.0 10.00 0.02 0.02) = 0.007% HB THR 14 - HG LEU 37 14.43 +/- 2.82 1.903% * 0.1047% (0.89 1.0 1.00 0.02 0.02) = 0.002% HA VAL 84 - HG LEU 37 16.85 +/- 1.98 1.214% * 0.1157% (0.99 1.0 1.00 0.02 0.02) = 0.002% HA THR 85 - HG LEU 37 17.39 +/- 2.43 1.299% * 0.0180% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HG LEU 37 21.62 +/- 2.35 0.481% * 0.0324% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HG LEU 37 60.54 +/-15.19 0.080% * 0.1077% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HG LEU 37 52.69 +/-13.54 0.110% * 0.0523% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.05 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 = 6.07, residual support = 228.9: O T QD2 LEU 37 - QD1 LEU 37 1.99 +/- 0.07 88.217% * 97.7475% (0.78 10.0 10.00 6.07 229.00) = 99.967% kept T QG2 VAL 39 - QD1 LEU 37 7.37 +/- 0.49 1.814% * 0.8460% (0.68 1.0 10.00 0.02 26.93) = 0.018% T QG2 THR 10 - QD1 LEU 37 10.62 +/- 1.56 0.739% * 0.7483% (0.60 1.0 10.00 0.02 0.02) = 0.006% QG2 ILE 9 - QD1 LEU 37 9.32 +/- 2.53 2.318% * 0.0879% (0.70 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 9 - QD1 LEU 37 9.24 +/- 2.17 1.429% * 0.0958% (0.77 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 84 - QD1 LEU 37 11.50 +/- 2.29 1.306% * 0.0908% (0.73 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - QD1 LEU 37 10.28 +/- 1.89 0.857% * 0.1004% (0.81 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - QD1 LEU 37 11.08 +/- 2.30 1.334% * 0.0614% (0.49 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 79 - QD1 LEU 37 9.99 +/- 1.36 0.883% * 0.0573% (0.46 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 7 - QD1 LEU 37 10.84 +/- 1.35 0.640% * 0.0493% (0.40 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - QD1 LEU 37 14.73 +/- 1.87 0.264% * 0.0735% (0.59 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD1 LEU 37 15.94 +/- 1.80 0.199% * 0.0416% (0.33 1.0 1.00 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 = 6.78, residual support = 228.8: T HA LEU 37 - QD1 LEU 37 3.99 +/- 0.16 83.933% * 97.4684% (0.68 10.00 6.78 229.00) = 99.914% kept T HA GLU- 98 - QD1 LEU 37 16.24 +/- 6.24 4.599% * 1.1261% (0.78 10.00 0.02 0.02) = 0.063% T HA GLU- 89 - QD1 LEU 37 18.00 +/- 2.70 1.199% * 0.9747% (0.68 10.00 0.02 0.02) = 0.014% HA VAL 84 - QD1 LEU 37 14.87 +/- 2.27 2.611% * 0.1157% (0.81 1.00 0.02 0.02) = 0.004% HB THR 14 - QD1 LEU 37 13.59 +/- 2.21 2.632% * 0.1047% (0.73 1.00 0.02 0.02) = 0.003% HA THR 85 - QD1 LEU 37 15.15 +/- 2.65 3.679% * 0.0180% (0.13 1.00 0.02 0.02) = 0.001% HA1 GLY 72 - QD1 LEU 37 18.40 +/- 2.19 1.006% * 0.0324% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - QD1 LEU 37 50.28 +/-12.53 0.138% * 0.1077% (0.75 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - QD1 LEU 37 43.71 +/-11.24 0.201% * 0.0523% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.43 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 = 0.15, support = 5.97, residual support = 224.4: O T QD1 LEU 37 - QD2 LEU 37 1.99 +/- 0.07 93.745% * 61.8894% (0.15 10.0 10.00 6.07 229.00) = 97.743% kept T QG1 VAL 39 - QD2 LEU 37 6.11 +/- 0.47 3.564% * 37.4181% (0.10 1.0 10.00 1.76 26.93) = 2.247% kept T QG2 THR 10 - QD2 LEU 37 9.90 +/- 1.24 0.927% * 0.5632% (0.14 1.0 10.00 0.02 0.02) = 0.009% QG1 VAL 97 - QD2 LEU 37 14.14 +/- 5.31 1.127% * 0.0425% (0.10 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - QD2 LEU 37 12.67 +/- 1.50 0.424% * 0.0425% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG LEU 57 - QD2 LEU 37 19.01 +/- 1.36 0.115% * 0.0211% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - QD2 LEU 37 20.22 +/- 1.96 0.098% * 0.0232% (0.06 1.0 1.00 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 = 6.96, residual support = 228.9: T HA LEU 37 - QD2 LEU 37 2.78 +/- 0.60 92.492% * 96.1863% (0.13 10.00 6.97 229.00) = 99.947% kept T HA GLU- 98 - QD2 LEU 37 16.31 +/- 6.27 2.294% * 1.1113% (0.15 10.00 0.02 0.02) = 0.029% T HA VAL 84 - QD2 LEU 37 14.32 +/- 1.58 0.911% * 1.1414% (0.15 10.00 0.02 0.02) = 0.012% T HA GLU- 89 - QD2 LEU 37 17.12 +/- 2.98 0.815% * 0.9619% (0.13 10.00 0.02 0.02) = 0.009% HB THR 14 - QD2 LEU 37 12.33 +/- 2.39 1.969% * 0.1033% (0.14 1.00 0.02 0.02) = 0.002% T HA1 GLY 72 - QD2 LEU 37 18.72 +/- 2.06 0.425% * 0.3202% (0.04 10.00 0.02 0.02) = 0.002% HA THR 85 - QD2 LEU 37 14.57 +/- 2.05 1.001% * 0.0178% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - QD2 LEU 37 50.49 +/-12.80 0.042% * 0.1063% (0.14 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - QD2 LEU 37 43.96 +/-11.48 0.051% * 0.0516% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.20 A, kept. 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 = 0.637, support = 7.15, residual support = 312.6: O T HB2 LEU 57 - HA LEU 57 2.65 +/- 0.30 60.334% * 63.7111% (0.65 10.0 10.00 7.13 323.33) = 91.888% kept QD LYS+ 58 - HA LEU 57 5.93 +/- 0.63 7.064% * 25.1660% (0.69 1.0 1.00 7.47 191.22) = 4.249% kept HB3 LYS+ 58 - HA LEU 57 4.35 +/- 0.31 14.889% * 10.8035% (0.31 1.0 1.00 7.18 191.22) = 3.845% kept HB3 GLN 49 - HA LEU 57 5.41 +/- 1.21 14.269% * 0.0381% (0.39 1.0 1.00 0.02 44.02) = 0.013% HG2 ARG+ 47 - HA LEU 57 10.08 +/- 1.66 1.625% * 0.0672% (0.68 1.0 1.00 0.02 0.02) = 0.003% QD LYS+ 66 - HA LEU 57 12.44 +/- 2.17 0.893% * 0.0354% (0.36 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 34 - HA LEU 57 18.09 +/- 2.22 0.231% * 0.0637% (0.65 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HA LEU 57 14.04 +/- 1.68 0.486% * 0.0302% (0.31 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA LEU 57 50.26 +/-13.66 0.100% * 0.0660% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HA LEU 57 22.69 +/- 1.48 0.108% * 0.0187% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.73 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 = 6.84, residual support = 323.3: O T HB3 LEU 57 - HA LEU 57 2.75 +/- 0.31 88.191% * 99.5527% (0.60 10.0 10.00 6.84 323.33) = 99.993% kept QG2 THR 10 - HA LEU 57 9.37 +/- 1.31 2.694% * 0.0909% (0.54 1.0 1.00 0.02 0.02) = 0.003% HG2 ARG+ 74 - HA LEU 57 11.96 +/- 1.78 1.487% * 0.1138% (0.68 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 78 - HA LEU 57 8.36 +/- 1.12 4.173% * 0.0177% (0.11 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 111 - HA LEU 57 37.76 +/-11.34 0.407% * 0.1125% (0.67 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 48 - HA LEU 57 11.34 +/- 0.60 1.402% * 0.0201% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA LEU 57 13.20 +/- 1.69 1.130% * 0.0177% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HA LEU 57 18.05 +/- 2.16 0.382% * 0.0354% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HA LEU 57 57.80 +/-14.82 0.134% * 0.0391% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.64 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 = 6.94, residual support = 323.2: O T HG LEU 57 - HA LEU 57 3.21 +/- 0.31 91.059% * 98.8500% (0.68 10.0 10.00 6.94 323.33) = 99.964% kept T HG3 ARG+ 74 - HA LEU 57 11.56 +/- 1.78 2.781% * 0.9951% (0.68 1.0 10.00 0.02 0.02) = 0.031% QG2 THR 10 - HA LEU 57 9.37 +/- 1.31 4.591% * 0.0942% (0.65 1.0 1.00 0.02 0.02) = 0.005% QG2 VAL 43 - HA LEU 57 14.80 +/- 1.19 1.101% * 0.0197% (0.14 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - HA LEU 57 19.26 +/- 1.57 0.468% * 0.0410% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.18 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 = 6.71, residual support = 323.2: T QD1 LEU 57 - HA LEU 57 3.86 +/- 0.15 67.656% * 99.5865% (0.68 10.00 6.71 323.33) = 99.959% kept QD1 ILE 79 - HA LEU 57 6.93 +/- 0.97 13.826% * 0.0996% (0.68 1.00 0.02 0.02) = 0.020% QG2 VAL 73 - HA LEU 57 8.79 +/- 0.88 6.339% * 0.1003% (0.68 1.00 0.02 0.02) = 0.009% QG1 VAL 82 - HA LEU 57 9.65 +/- 1.53 5.678% * 0.0805% (0.55 1.00 0.02 0.02) = 0.007% QG2 THR 10 - HA LEU 57 9.37 +/- 1.31 5.664% * 0.0336% (0.23 1.00 0.02 0.02) = 0.003% QG2 VAL 4 - HA LEU 57 16.81 +/- 0.76 0.837% * 0.0996% (0.68 1.00 0.02 0.02) = 0.001% Distance limit 4.21 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 = 7.13, residual support = 323.3: O T HA LEU 57 - HB2 LEU 57 2.65 +/- 0.30 100.000% *100.0000% (0.55 10.0 10.00 7.13 323.33) = 100.000% kept Distance limit 3.84 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 = 6.84, residual support = 323.3: O T HA LEU 57 - HB3 LEU 57 2.75 +/- 0.31 100.000% *100.0000% (0.72 10.0 10.00 6.84 323.33) = 100.000% kept Distance limit 3.86 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 = 0.818, support = 7.08, residual support = 322.1: O T HB2 LEU 57 - HB3 LEU 57 1.75 +/- 0.00 89.154% * 63.5626% (0.82 10.0 10.00 7.08 323.33) = 99.044% kept QD LYS+ 58 - HB3 LEU 57 7.36 +/- 0.74 1.343% * 23.2570% (0.93 1.0 1.00 6.48 191.22) = 0.546% kept HB3 LYS+ 58 - HB3 LEU 57 6.47 +/- 0.30 1.806% * 12.8391% (0.44 1.0 1.00 7.56 191.22) = 0.405% kept HB3 GLN 49 - HB3 LEU 57 5.85 +/- 1.59 6.267% * 0.0329% (0.42 1.0 1.00 0.02 44.02) = 0.004% HG2 ARG+ 47 - HB3 LEU 57 9.94 +/- 2.07 0.689% * 0.0707% (0.91 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - HB3 LEU 57 13.01 +/- 2.53 0.316% * 0.0301% (0.39 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HB3 LEU 57 15.73 +/- 1.74 0.147% * 0.0415% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB3 LEU 57 19.53 +/- 2.38 0.078% * 0.0726% (0.94 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HB3 LEU 57 49.87 +/-13.56 0.052% * 0.0676% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 69 - HB3 LEU 57 16.95 +/- 1.86 0.110% * 0.0113% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HB3 LEU 57 23.64 +/- 1.57 0.038% * 0.0145% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 7.08, residual support = 323.3: O T HB3 LEU 57 - HB2 LEU 57 1.75 +/- 0.00 98.467% * 99.5776% (0.80 10.0 10.00 7.08 323.33) = 99.999% kept QG2 THR 10 - HB2 LEU 57 9.48 +/- 1.36 0.775% * 0.0772% (0.62 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 74 - HB2 LEU 57 14.38 +/- 1.91 0.215% * 0.0944% (0.76 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 LEU 57 12.31 +/- 1.00 0.306% * 0.0375% (0.30 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HB2 LEU 57 37.68 +/-11.28 0.109% * 0.0963% (0.78 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HB2 LEU 57 18.15 +/- 2.11 0.107% * 0.0565% (0.46 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HB2 LEU 57 57.64 +/-14.52 0.021% * 0.0605% (0.49 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.96 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 = 7.54, residual support = 323.3: O T HG LEU 57 - HB2 LEU 57 2.71 +/- 0.29 92.027% * 98.2417% (0.74 10.0 10.00 7.54 323.33) = 99.985% kept T HG3 ARG+ 74 - HB2 LEU 57 13.93 +/- 1.93 0.862% * 1.0067% (0.76 1.0 10.00 0.02 0.02) = 0.010% QG2 THR 10 - HB2 LEU 57 9.48 +/- 1.36 2.905% * 0.0998% (0.75 1.0 1.00 0.02 0.02) = 0.003% T QD1 LEU 37 - HB2 LEU 57 20.10 +/- 1.78 0.294% * 0.6025% (0.46 1.0 10.00 0.02 0.02) = 0.002% QG1 VAL 73 - HB2 LEU 57 9.76 +/- 1.34 2.440% * 0.0164% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 LEU 57 17.79 +/- 4.31 0.862% * 0.0164% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 LEU 57 15.90 +/- 2.21 0.609% * 0.0164% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 6.96, residual support = 323.3: O T HG LEU 57 - HB3 LEU 57 2.69 +/- 0.29 94.881% * 98.8426% (0.93 10.0 10.00 6.96 323.33) = 99.987% kept T HG3 ARG+ 74 - HB3 LEU 57 13.93 +/- 1.79 0.882% * 0.9995% (0.94 1.0 10.00 0.02 0.02) = 0.009% QG2 THR 10 - HB3 LEU 57 9.68 +/- 1.85 3.356% * 0.0951% (0.89 1.0 1.00 0.02 0.02) = 0.003% QD1 LEU 37 - HB3 LEU 57 20.16 +/- 1.52 0.258% * 0.0452% (0.42 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HB3 LEU 57 15.32 +/- 1.41 0.623% * 0.0177% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 6.51, residual support = 323.3: O T QD1 LEU 57 - HB3 LEU 57 2.35 +/- 0.26 90.333% * 99.5865% (0.94 10.0 10.00 6.51 323.33) = 99.992% kept QD1 ILE 79 - HB3 LEU 57 8.61 +/- 1.11 2.825% * 0.0996% (0.94 1.0 1.00 0.02 0.02) = 0.003% QG1 VAL 82 - HB3 LEU 57 9.10 +/- 1.82 3.361% * 0.0805% (0.76 1.0 1.00 0.02 0.02) = 0.003% QG2 VAL 73 - HB3 LEU 57 10.65 +/- 0.93 1.162% * 0.1003% (0.94 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB3 LEU 57 9.68 +/- 1.85 2.106% * 0.0336% (0.32 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HB3 LEU 57 18.68 +/- 0.79 0.212% * 0.0996% (0.94 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 6.84, residual support = 323.3: O T QD2 LEU 57 - HB3 LEU 57 2.87 +/- 0.36 100.000% *100.0000% (0.94 10.0 10.00 6.84 323.33) = 100.000% kept Distance limit 3.65 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 = 6.87, residual support = 323.2: O T QD1 LEU 57 - HB2 LEU 57 2.43 +/- 0.32 87.901% * 98.6960% (0.80 10.0 10.00 6.87 323.33) = 99.972% kept T QG2 VAL 73 - HB2 LEU 57 10.65 +/- 1.01 1.602% * 0.9936% (0.80 1.0 10.00 0.02 0.02) = 0.018% QG1 VAL 82 - HB2 LEU 57 8.97 +/- 1.83 4.851% * 0.0797% (0.64 1.0 1.00 0.02 0.02) = 0.004% QD1 ILE 79 - HB2 LEU 57 8.49 +/- 1.13 3.243% * 0.0987% (0.80 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 10 - HB2 LEU 57 9.48 +/- 1.36 2.162% * 0.0333% (0.27 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HB2 LEU 57 18.67 +/- 0.95 0.241% * 0.0987% (0.80 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 7.27, residual support = 323.3: O T QD2 LEU 57 - HB2 LEU 57 2.79 +/- 0.39 100.000% *100.0000% (0.80 10.0 10.00 7.27 323.33) = 100.000% kept Distance limit 3.64 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 = 6.83, residual support = 319.4: O T QD1 LEU 57 - HG LEU 57 2.11 +/- 0.02 84.938% * 78.5368% (0.17 10.0 10.00 6.86 323.33) = 98.744% kept QG2 VAL 73 - HG3 ARG+ 74 5.88 +/- 0.46 4.166% * 20.1070% (0.17 1.0 1.00 5.10 8.22) = 1.240% kept T QD1 LEU 57 - HG3 ARG+ 74 12.60 +/- 1.76 0.496% * 0.7836% (0.17 1.0 10.00 0.02 0.02) = 0.006% QG1 VAL 82 - HG LEU 57 8.63 +/- 1.80 2.815% * 0.0634% (0.14 1.0 1.00 0.02 0.02) = 0.003% QD1 ILE 79 - HG LEU 57 7.71 +/- 1.09 2.019% * 0.0785% (0.17 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 79 - HG3 ARG+ 74 8.20 +/- 1.63 2.022% * 0.0784% (0.17 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 73 - HG LEU 57 9.78 +/- 0.83 0.917% * 0.0791% (0.18 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HG3 ARG+ 74 11.01 +/- 0.81 0.632% * 0.0784% (0.17 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HG LEU 57 9.20 +/- 1.73 1.388% * 0.0265% (0.06 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 82 - HG3 ARG+ 74 17.17 +/- 1.92 0.183% * 0.0633% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG LEU 57 17.82 +/- 0.97 0.145% * 0.0785% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 15.23 +/- 1.77 0.278% * 0.0265% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 7.26, residual support = 323.3: O T QD2 LEU 57 - HG LEU 57 2.11 +/- 0.01 98.886% * 99.0121% (0.18 10.0 10.00 7.27 323.33) = 99.989% kept T QD2 LEU 57 - HG3 ARG+ 74 10.50 +/- 1.65 1.114% * 0.9879% (0.18 1.0 10.00 0.02 0.02) = 0.011% Distance limit 3.43 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 = 0.16, support = 6.19, residual support = 227.1: O T HG2 ARG+ 74 - HG3 ARG+ 74 1.75 +/- 0.00 74.000% * 54.5345% (0.17 10.0 10.00 6.00 203.38) = 80.195% kept O T HB3 LEU 57 - HG LEU 57 2.69 +/- 0.29 22.564% * 44.1558% (0.13 10.0 10.00 6.96 323.33) = 19.799% kept T HG2 ARG+ 74 - HG LEU 57 13.74 +/- 1.91 0.191% * 0.5466% (0.17 1.0 10.00 0.02 0.02) = 0.002% T HB3 LEU 57 - HG3 ARG+ 74 13.93 +/- 1.79 0.176% * 0.4406% (0.13 1.0 10.00 0.02 0.02) = 0.002% QG2 THR 10 - HG LEU 57 9.20 +/- 1.73 0.704% * 0.0462% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 68 - HG3 ARG+ 74 8.67 +/- 0.99 0.719% * 0.0128% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 15.23 +/- 1.77 0.140% * 0.0461% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 57 10.59 +/- 1.48 0.426% * 0.0129% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG3 ARG+ 74 39.81 +/-13.54 0.060% * 0.0532% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG3 ARG+ 74 11.99 +/- 0.98 0.247% * 0.0128% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG LEU 57 37.15 +/-10.82 0.055% * 0.0533% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HG LEU 57 13.82 +/- 1.65 0.178% * 0.0129% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG3 ARG+ 74 59.82 +/-17.72 0.159% * 0.0144% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HG LEU 57 14.15 +/- 1.53 0.157% * 0.0089% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HG LEU 57 17.39 +/- 2.02 0.093% * 0.0129% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HG3 ARG+ 74 18.31 +/- 1.62 0.071% * 0.0089% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HG3 ARG+ 74 21.93 +/- 2.57 0.046% * 0.0128% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG LEU 57 57.11 +/-14.16 0.015% * 0.0144% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.08 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 = 0.0994, support = 6.94, residual support = 323.2: O T HA LEU 57 - HG LEU 57 3.21 +/- 0.31 97.035% * 99.0121% (0.10 10.0 10.00 6.94 323.33) = 99.970% kept T HA LEU 57 - HG3 ARG+ 74 11.56 +/- 1.78 2.965% * 0.9879% (0.10 1.0 10.00 0.02 0.02) = 0.030% Distance limit 4.33 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 = 6.72, residual support = 323.3: O T QD2 LEU 57 - QD1 LEU 57 2.05 +/- 0.06 100.000% *100.0000% (1.00 10.0 10.00 6.72 323.33) = 100.000% kept Distance limit 2.73 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 = 6.86, residual support = 323.3: O T HG LEU 57 - QD1 LEU 57 2.11 +/- 0.02 93.180% * 98.6711% (0.95 10.0 10.00 6.86 323.33) = 99.988% kept T HG3 ARG+ 74 - QD1 LEU 57 12.60 +/- 1.76 0.545% * 1.0066% (0.97 1.0 10.00 0.02 0.02) = 0.006% QG2 THR 10 - QD1 LEU 57 7.56 +/- 1.48 2.797% * 0.0980% (0.94 1.0 1.00 0.02 0.02) = 0.003% T QG1 VAL 73 - QD1 LEU 57 8.22 +/- 1.10 1.796% * 0.1412% (0.14 1.0 10.00 0.02 0.02) = 0.003% QG1 VAL 97 - QD1 LEU 57 13.66 +/- 3.67 0.993% * 0.0141% (0.14 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - QD1 LEU 57 16.25 +/- 1.56 0.232% * 0.0549% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - QD1 LEU 57 12.94 +/- 1.67 0.458% * 0.0141% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.76 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 = 0.826, support = 6.85, residual support = 311.8: O T HB2 LEU 57 - QD1 LEU 57 2.43 +/- 0.32 63.096% * 58.0971% (0.84 10.0 10.00 6.87 323.33) = 92.923% kept QD LYS+ 58 - QD1 LEU 57 6.66 +/- 0.83 5.616% * 24.5286% (0.97 1.0 1.00 7.31 191.22) = 3.492% kept HB3 LYS+ 58 - QD1 LEU 57 6.15 +/- 0.46 6.098% * 13.7136% (0.47 1.0 1.00 8.41 191.22) = 2.120% kept HB3 GLN 49 - QD1 LEU 57 4.23 +/- 0.94 17.023% * 3.3705% (0.41 1.0 1.00 2.36 44.02) = 1.454% kept HG2 ARG+ 47 - QD1 LEU 57 6.85 +/- 1.78 4.987% * 0.0658% (0.95 1.0 1.00 0.02 0.02) = 0.008% QD LYS+ 66 - QD1 LEU 57 10.03 +/- 2.13 1.339% * 0.0261% (0.38 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 69 - QD1 LEU 57 13.29 +/- 1.47 0.579% * 0.0422% (0.61 1.0 1.00 0.02 0.02) = 0.001% QB ARG+ 115 - QD1 LEU 57 41.00 +/-10.95 0.385% * 0.0624% (0.90 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 34 - QD1 LEU 57 15.79 +/- 2.13 0.305% * 0.0694% (1.00 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 69 - QD1 LEU 57 14.23 +/- 1.58 0.418% * 0.0122% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - QD1 LEU 57 19.00 +/- 1.45 0.153% * 0.0122% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 = 6.51, residual support = 323.3: O T HB3 LEU 57 - QD1 LEU 57 2.35 +/- 0.26 92.570% * 99.5904% (0.95 10.0 10.00 6.51 323.33) = 99.994% kept QG2 THR 10 - QD1 LEU 57 7.56 +/- 1.48 4.151% * 0.0826% (0.78 1.0 1.00 0.02 0.02) = 0.004% HG2 ARG+ 74 - QD1 LEU 57 12.91 +/- 1.66 0.745% * 0.1050% (1.00 1.0 1.00 0.02 0.02) = 0.001% HG13 ILE 48 - QD1 LEU 57 9.39 +/- 0.80 1.634% * 0.0263% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - QD1 LEU 57 30.74 +/- 8.72 0.238% * 0.1053% (1.00 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - QD1 LEU 57 14.22 +/- 1.89 0.563% * 0.0433% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - QD1 LEU 57 47.18 +/-11.97 0.098% * 0.0472% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 6.71, residual support = 323.3: T HA LEU 57 - QD1 LEU 57 3.86 +/- 0.15 100.000% *100.0000% (0.61 10.00 6.71 323.33) = 100.000% kept Distance limit 4.08 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 = 6.72, residual support = 323.3: O T QD1 LEU 57 - QD2 LEU 57 2.05 +/- 0.06 84.836% * 99.5865% (0.99 10.0 10.00 6.72 323.33) = 99.985% kept QD1 ILE 79 - QD2 LEU 57 5.33 +/- 0.80 5.960% * 0.0996% (0.99 1.0 1.00 0.02 0.02) = 0.007% QG1 VAL 82 - QD2 LEU 57 6.61 +/- 1.26 3.409% * 0.0805% (0.80 1.0 1.00 0.02 0.02) = 0.003% QG2 VAL 73 - QD2 LEU 57 7.20 +/- 0.79 2.256% * 0.1003% (1.00 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 10 - QD2 LEU 57 6.77 +/- 1.19 3.255% * 0.0336% (0.33 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - QD2 LEU 57 13.90 +/- 0.76 0.285% * 0.0996% (0.99 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.70 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 = 7.26, residual support = 323.3: O T HG LEU 57 - QD2 LEU 57 2.11 +/- 0.01 94.019% * 98.8500% (0.99 10.0 10.00 7.27 323.33) = 99.984% kept T HG3 ARG+ 74 - QD2 LEU 57 10.50 +/- 1.65 1.059% * 0.9951% (1.00 1.0 10.00 0.02 0.02) = 0.011% QG2 THR 10 - QD2 LEU 57 6.77 +/- 1.19 3.885% * 0.0942% (0.94 1.0 1.00 0.02 0.02) = 0.004% QG2 VAL 43 - QD2 LEU 57 10.88 +/- 0.95 0.730% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - QD2 LEU 57 14.93 +/- 1.48 0.307% * 0.0410% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.922, support = 6.83, residual support = 322.9: O T HB3 LEU 57 - QD2 LEU 57 2.87 +/- 0.36 82.893% * 97.5627% (0.92 10.0 10.00 6.84 323.33) = 99.860% kept HG13 ILE 48 - QD2 LEU 57 7.73 +/- 0.59 5.004% * 2.0598% (0.22 1.0 1.00 1.75 0.02) = 0.127% kept QG2 THR 10 - QD2 LEU 57 6.77 +/- 1.19 8.119% * 0.0832% (0.79 1.0 1.00 0.02 0.02) = 0.008% HG2 ARG+ 74 - QD2 LEU 57 10.79 +/- 1.55 2.186% * 0.1057% (1.00 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 111 - QD2 LEU 57 30.76 +/- 8.75 0.520% * 0.1055% (1.00 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 42 - QD2 LEU 57 13.56 +/- 1.82 1.042% * 0.0397% (0.38 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 118 - QD2 LEU 57 47.39 +/-11.91 0.235% * 0.0434% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.851, support = 7.24, residual support = 274.2: O T HB2 LEU 57 - QD2 LEU 57 2.79 +/- 0.39 37.208% * 54.6973% (0.92 10.0 10.00 7.27 323.33) = 76.205% kept HB3 GLN 49 - QD2 LEU 57 2.91 +/- 0.97 36.203% * 8.8660% (0.53 1.0 1.00 5.69 44.02) = 12.019% kept HB3 LYS+ 58 - QD2 LEU 57 4.10 +/- 0.55 13.365% * 12.1241% (0.45 1.0 1.00 9.05 191.22) = 6.067% kept QD LYS+ 58 - QD2 LEU 57 5.36 +/- 0.62 6.321% * 24.0670% (1.00 1.0 1.00 8.14 191.22) = 5.696% kept HG2 ARG+ 47 - QD2 LEU 57 6.41 +/- 1.63 4.225% * 0.0587% (0.99 1.0 1.00 0.02 0.02) = 0.009% QD LYS+ 66 - QD2 LEU 57 9.17 +/- 1.88 1.287% * 0.0288% (0.49 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 69 - QD2 LEU 57 11.60 +/- 1.33 0.754% * 0.0288% (0.49 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 34 - QD2 LEU 57 13.91 +/- 2.01 0.355% * 0.0572% (0.97 1.0 1.00 0.02 0.02) = 0.001% QB ARG+ 115 - QD2 LEU 57 41.13 +/-10.79 0.117% * 0.0572% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - QD2 LEU 57 17.52 +/- 1.33 0.165% * 0.0148% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 6.9, residual support = 323.3: T HA LEU 57 - QD2 LEU 57 2.14 +/- 0.31 100.000% *100.0000% (0.69 10.00 6.90 323.33) = 100.000% kept Distance limit 3.09 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 = 0.535, support = 5.41, residual support = 145.5: T QD2 LEU 61 - HA LEU 61 2.93 +/- 0.72 44.896% * 63.8854% (0.64 10.00 6.22 189.70) = 72.966% kept T QD2 LEU 28 - HA LEU 61 3.83 +/- 1.90 38.757% * 26.3225% (0.26 10.00 3.33 27.30) = 25.953% kept T HG LEU 71 - HA LEU 61 7.98 +/- 1.29 4.990% * 7.7603% (0.31 10.00 0.50 0.17) = 0.985% kept QG2 THR 10 - HA LEU 61 9.52 +/- 1.55 1.820% * 1.9584% (0.40 1.00 0.97 0.63) = 0.091% QG2 VAL 84 - HA LEU 61 7.26 +/- 1.39 4.125% * 0.0198% (0.20 1.00 0.02 0.02) = 0.002% QG2 ILE 79 - HA LEU 61 8.30 +/- 1.59 3.430% * 0.0218% (0.22 1.00 0.02 0.02) = 0.002% QD2 LEU 7 - HA LEU 61 11.60 +/- 2.03 1.439% * 0.0218% (0.22 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HA LEU 61 14.39 +/- 2.04 0.544% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.05 A, kept. Peak 543 (0.75, 4.65, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.622, support = 5.17, residual support = 178.9: T QD1 LEU 61 - HA LEU 61 3.41 +/- 0.74 59.202% * 87.3764% (0.63 10.00 5.31 189.70) = 93.288% kept QG2 ILE 48 - HA LEU 61 4.71 +/- 0.96 34.275% * 10.6317% (0.49 1.00 3.16 29.74) = 6.572% kept QG2 THR 10 - HA LEU 61 9.52 +/- 1.55 3.934% * 1.9313% (0.29 1.00 0.97 0.63) = 0.137% kept QD2 LEU 35 - HA LEU 61 11.62 +/- 2.26 2.589% * 0.0606% (0.44 1.00 0.02 0.02) = 0.003% Distance limit 3.84 A violated in 0 structures by 0.03 A, kept. Peak 544 (1.24, 4.65, 53.84 ppm): 6 chemical-shift based assignments, quality = 0.602, support = 5.99, residual support = 189.5: O T HB3 LEU 61 - HA LEU 61 2.65 +/- 0.26 80.708% * 97.0351% (0.60 10.0 10.00 6.00 189.70) = 99.897% kept QG2 THR 10 - HA LEU 61 9.52 +/- 1.55 2.638% * 2.8069% (0.36 1.0 1.00 0.97 0.63) = 0.094% HG LEU 31 - HA LEU 61 9.28 +/- 2.43 9.465% * 0.0499% (0.31 1.0 1.00 0.02 0.02) = 0.006% HG LEU 50 - HA LEU 61 10.49 +/- 1.92 3.232% * 0.0317% (0.20 1.0 1.00 0.02 3.67) = 0.001% QG2 THR 85 - HA LEU 61 12.61 +/- 1.75 1.098% * 0.0622% (0.39 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA LEU 61 10.02 +/- 1.37 2.858% * 0.0142% (0.09 1.0 1.00 0.02 0.02) = 0.001% 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 = 5.97, residual support = 189.7: O HG LEU 61 - HA LEU 61 3.49 +/- 0.49 75.730% * 99.5151% (0.64 10.0 5.97 189.70) = 99.976% kept HG2 LYS+ 66 - HA LEU 61 8.44 +/- 1.65 11.083% * 0.0831% (0.53 1.0 0.02 0.02) = 0.012% HB3 LYS+ 58 - HA LEU 61 10.02 +/- 1.37 7.449% * 0.0644% (0.41 1.0 0.02 0.02) = 0.006% HB3 LYS+ 69 - HA LEU 61 14.03 +/- 1.94 1.551% * 0.0975% (0.62 1.0 0.02 0.02) = 0.002% HD3 LYS+ 20 - HA LEU 61 16.85 +/- 2.97 1.221% * 0.0995% (0.64 1.0 0.02 0.02) = 0.002% QD LYS+ 69 - HA LEU 61 13.42 +/- 2.06 1.869% * 0.0563% (0.36 1.0 0.02 0.02) = 0.001% QD LYS+ 21 - HA LEU 61 17.09 +/- 2.22 0.954% * 0.0277% (0.18 1.0 0.02 0.02) = 0.000% QD LYS+ 118 - HA LEU 61 56.82 +/-14.10 0.142% * 0.0563% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.21 A, kept. Peak 546 (1.77, 4.65, 53.84 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 5.98, residual support = 189.5: O T HB2 LEU 61 - HA LEU 61 2.57 +/- 0.28 79.729% * 98.2663% (0.64 10.0 10.00 5.99 189.70) = 99.876% kept QD1 LEU 71 - HA LEU 61 6.73 +/- 1.05 5.509% * 0.9765% (0.29 1.0 1.00 0.44 0.17) = 0.069% HB3 LEU 71 - HA LEU 61 7.25 +/- 2.23 9.736% * 0.4116% (0.13 1.0 1.00 0.42 0.17) = 0.051% HB3 LYS+ 66 - HA LEU 61 9.71 +/- 2.23 2.699% * 0.0907% (0.59 1.0 1.00 0.02 0.02) = 0.003% HD2 LYS+ 20 - HA LEU 61 17.07 +/- 3.21 0.410% * 0.0930% (0.60 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HA LEU 61 13.03 +/- 1.31 0.731% * 0.0369% (0.24 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HA LEU 61 17.08 +/- 1.94 0.329% * 0.0675% (0.44 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA LEU 61 14.92 +/- 2.76 0.678% * 0.0172% (0.11 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA LEU 61 33.64 +/-10.52 0.180% * 0.0404% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.11 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 = 5.99, residual support = 189.7: O T HB2 LEU 61 - HB3 LEU 61 1.75 +/- 0.00 84.420% * 99.5853% (0.52 10.0 10.00 5.99 189.70) = 99.994% kept HB3 LEU 71 - HB3 LEU 61 7.74 +/- 2.69 10.515% * 0.0197% (0.10 1.0 1.00 0.02 0.17) = 0.002% HB3 LYS+ 66 - HB3 LEU 61 10.16 +/- 2.96 1.426% * 0.0919% (0.48 1.0 1.00 0.02 0.02) = 0.002% QD1 LEU 71 - HB3 LEU 61 7.14 +/- 1.65 2.516% * 0.0446% (0.23 1.0 1.00 0.02 0.17) = 0.001% HD2 LYS+ 20 - HB3 LEU 61 17.09 +/- 3.29 0.199% * 0.0942% (0.49 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB3 LEU 61 14.82 +/- 2.50 0.568% * 0.0174% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HB3 LEU 61 13.53 +/- 1.45 0.202% * 0.0374% (0.19 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HB3 LEU 61 17.49 +/- 2.27 0.103% * 0.0684% (0.35 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HB3 LEU 61 33.44 +/-10.28 0.052% * 0.0409% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 5.98, residual support = 189.6: O T HB3 LEU 61 - HB2 LEU 61 1.75 +/- 0.00 94.278% * 97.2264% (0.52 10.0 10.00 5.99 189.70) = 99.960% kept QG2 THR 10 - HB2 LEU 61 8.81 +/- 2.04 1.307% * 2.5849% (0.28 1.0 1.00 0.97 0.63) = 0.037% HG LEU 31 - HB2 LEU 61 8.98 +/- 2.37 2.787% * 0.0708% (0.37 1.0 1.00 0.02 0.02) = 0.002% HG LEU 50 - HB2 LEU 61 10.91 +/- 1.74 0.560% * 0.0513% (0.27 1.0 1.00 0.02 3.67) = 0.000% QG2 THR 85 - HB2 LEU 61 11.77 +/- 2.18 0.489% * 0.0366% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 61 10.74 +/- 1.41 0.541% * 0.0151% (0.08 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HB2 LEU 61 46.60 +/-11.69 0.039% * 0.0150% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.494, support = 6.15, residual support = 183.5: O T QD2 LEU 61 - HB3 LEU 61 2.76 +/- 0.36 48.741% * 89.2138% (0.51 10.0 10.00 6.23 189.70) = 96.186% kept QD2 LEU 28 - HB3 LEU 61 4.19 +/- 1.18 24.082% * 6.8722% (0.18 1.0 1.00 4.43 27.30) = 3.661% kept QG2 THR 10 - HB3 LEU 61 9.51 +/- 1.68 1.662% * 3.2373% (0.33 1.0 1.00 1.12 0.63) = 0.119% kept T QG2 ILE 79 - HB3 LEU 61 8.58 +/- 1.41 1.829% * 0.3742% (0.21 1.0 10.00 0.02 0.02) = 0.015% QG2 VAL 84 - HB3 LEU 61 6.74 +/- 1.99 10.693% * 0.0342% (0.19 1.0 1.00 0.02 0.02) = 0.008% HG LEU 71 - HB3 LEU 61 8.45 +/- 2.28 4.476% * 0.0515% (0.29 1.0 1.00 0.02 0.17) = 0.005% T QG2 ILE 9 - HB3 LEU 61 11.91 +/- 1.77 0.799% * 0.1594% (0.09 1.0 10.00 0.02 0.02) = 0.003% QG1 VAL 84 - HB3 LEU 61 7.63 +/- 2.30 6.351% * 0.0140% (0.08 1.0 1.00 0.02 0.02) = 0.002% QD2 LEU 7 - HB3 LEU 61 12.05 +/- 2.38 0.848% * 0.0253% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 61 14.10 +/- 2.37 0.518% * 0.0180% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.512, support = 5.24, residual support = 185.9: O T QD1 LEU 61 - HB3 LEU 61 2.43 +/- 0.41 74.610% * 90.5472% (0.52 10.0 10.00 5.31 189.70) = 97.623% kept QG2 ILE 48 - HB3 LEU 61 5.08 +/- 1.10 22.652% * 7.0894% (0.37 1.0 1.00 2.15 29.74) = 2.321% kept QG2 THR 10 - HB3 LEU 61 9.51 +/- 1.68 1.682% * 2.3047% (0.23 1.0 1.00 1.12 0.63) = 0.056% QD2 LEU 35 - HB3 LEU 61 11.63 +/- 2.15 1.055% * 0.0587% (0.33 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.30 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 = 0.49, support = 4.85, residual support = 161.2: O T QD1 LEU 61 - HB2 LEU 61 2.69 +/- 0.36 71.940% * 57.1265% (0.52 10.0 10.00 5.31 189.70) = 82.214% kept T QG2 ILE 48 - HB2 LEU 61 4.63 +/- 1.11 21.253% * 41.5746% (0.37 1.0 10.00 2.74 29.74) = 17.676% kept QG2 THR 10 - HB2 LEU 61 8.81 +/- 2.04 4.289% * 1.2619% (0.23 1.0 1.00 0.97 0.63) = 0.108% kept QD2 LEU 35 - HB2 LEU 61 10.98 +/- 2.50 2.518% * 0.0370% (0.33 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.23 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 = 0.445, support = 5.68, residual support = 159.6: O QD2 LEU 61 - HB2 LEU 61 2.67 +/- 0.50 44.979% * 72.1038% (0.51 10.0 1.00 6.22 189.70) = 81.496% kept T QD2 LEU 28 - HB2 LEU 61 3.83 +/- 1.53 29.034% * 25.0920% (0.18 1.0 10.00 3.33 27.30) = 18.307% kept QG2 THR 10 - HB2 LEU 61 8.81 +/- 2.04 2.643% * 2.2706% (0.33 1.0 1.00 0.97 0.63) = 0.151% kept T HG LEU 71 - HB2 LEU 61 8.44 +/- 2.16 3.442% * 0.4165% (0.29 1.0 10.00 0.02 0.17) = 0.036% QG2 VAL 84 - HB2 LEU 61 6.50 +/- 1.83 8.619% * 0.0276% (0.19 1.0 1.00 0.02 0.02) = 0.006% QG2 ILE 79 - HB2 LEU 61 7.92 +/- 1.72 2.984% * 0.0302% (0.21 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 84 - HB2 LEU 61 7.50 +/- 1.90 5.388% * 0.0113% (0.08 1.0 1.00 0.02 0.02) = 0.002% QD2 LEU 7 - HB2 LEU 61 11.58 +/- 2.10 0.860% * 0.0205% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HB2 LEU 61 11.21 +/- 2.02 1.344% * 0.0129% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 61 13.53 +/- 2.50 0.707% * 0.0146% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.989, support = 6.2, residual support = 188.6: O T HB3 LEU 61 - QD2 LEU 61 2.76 +/- 0.36 67.218% * 95.8922% (0.99 10.0 10.00 6.23 189.70) = 99.411% kept QG2 THR 10 - QD2 LEU 61 7.93 +/- 2.04 8.955% * 3.0768% (0.54 1.0 1.00 1.17 0.63) = 0.425% kept HG LEU 31 - QD2 LEU 61 8.60 +/- 2.24 13.190% * 0.7670% (0.76 1.0 1.00 0.21 0.02) = 0.156% kept T HG13 ILE 79 - QD2 LEU 61 10.15 +/- 1.79 1.832% * 0.1309% (0.14 1.0 10.00 0.02 0.02) = 0.004% HG LEU 50 - QD2 LEU 61 9.47 +/- 1.42 2.087% * 0.0548% (0.57 1.0 1.00 0.02 3.67) = 0.002% QG2 THR 85 - QD2 LEU 61 10.25 +/- 2.32 2.819% * 0.0330% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - QD2 LEU 61 9.01 +/- 1.47 2.656% * 0.0152% (0.16 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 99 - QD2 LEU 61 15.38 +/- 3.72 0.956% * 0.0131% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QD2 LEU 61 38.95 +/- 9.84 0.287% * 0.0169% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.945, support = 6.22, residual support = 189.6: O HG LEU 61 - QD2 LEU 61 2.10 +/- 0.02 87.945% * 98.8952% (0.95 10.0 1.00 6.23 189.70) = 99.947% kept T HG2 LYS+ 66 - QD2 LEU 61 7.91 +/- 2.44 6.363% * 0.6763% (0.65 1.0 10.00 0.02 0.02) = 0.049% HB3 LYS+ 58 - QD2 LEU 61 9.01 +/- 1.47 1.469% * 0.0646% (0.62 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 69 - QD2 LEU 61 12.51 +/- 2.16 0.739% * 0.1036% (0.99 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 69 - QD2 LEU 61 11.91 +/- 1.94 0.785% * 0.0799% (0.76 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 20 - QD2 LEU 61 14.47 +/- 3.09 0.594% * 0.0989% (0.95 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 34 - QD2 LEU 61 12.72 +/- 3.23 1.732% * 0.0261% (0.25 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 21 - QD2 LEU 61 14.82 +/- 1.95 0.330% * 0.0161% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 118 - QD2 LEU 61 47.09 +/-11.54 0.042% * 0.0392% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 0.967, support = 5.94, residual support = 172.4: T HA LEU 61 - QD2 LEU 61 2.93 +/- 0.72 58.771% * 85.7080% (0.97 10.00 6.22 189.70) = 90.701% kept HA ARG+ 47 - QD2 LEU 61 5.19 +/- 2.45 36.682% * 14.0694% (0.99 1.00 3.20 3.66) = 9.293% kept HA SER 67 - QD2 LEU 61 10.20 +/- 1.78 2.621% * 0.0857% (0.97 1.00 0.02 0.02) = 0.004% HA PRO 17 - QD2 LEU 61 14.47 +/- 2.31 0.761% * 0.0645% (0.73 1.00 0.02 0.02) = 0.001% HA ASP- 15 - QD2 LEU 61 15.27 +/- 2.57 0.649% * 0.0503% (0.57 1.00 0.02 0.02) = 0.001% HA MET 18 - QD2 LEU 61 16.20 +/- 2.23 0.517% * 0.0221% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.10 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 = 0.925, support = 5.58, residual support = 187.0: O QD2 LEU 61 - QD1 LEU 61 2.03 +/- 0.06 58.597% * 72.7640% (0.93 10.0 1.00 5.64 189.70) = 98.457% kept T QG2 THR 10 - QD1 LEU 61 8.03 +/- 1.82 1.438% * 23.8014% (0.60 1.0 10.00 1.02 0.63) = 0.790% kept QD2 LEU 28 - QD1 LEU 61 4.15 +/- 0.63 9.641% * 3.2965% (0.35 1.0 1.00 2.39 27.30) = 0.734% kept QG2 VAL 84 - QD1 LEU 61 5.63 +/- 2.56 20.304% * 0.0250% (0.32 1.0 1.00 0.02 0.02) = 0.012% HG LEU 71 - QD1 LEU 61 7.79 +/- 2.53 5.307% * 0.0386% (0.49 1.0 1.00 0.02 0.17) = 0.005% QG2 ILE 79 - QD1 LEU 61 7.43 +/- 1.48 2.022% * 0.0276% (0.35 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 7 - QD1 LEU 61 10.25 +/- 2.28 1.369% * 0.0227% (0.29 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - QD1 LEU 61 10.05 +/- 1.97 0.794% * 0.0113% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - QD1 LEU 61 11.76 +/- 2.49 0.529% * 0.0129% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 0.926, support = 5.25, residual support = 186.9: O T HB3 LEU 61 - QD1 LEU 61 2.43 +/- 0.41 76.412% * 76.0230% (0.93 10.0 10.00 5.31 189.70) = 98.514% kept T QG2 THR 10 - QD1 LEU 61 8.03 +/- 1.82 3.314% * 21.8068% (0.52 1.0 10.00 1.02 0.63) = 1.226% kept HG LEU 50 - QD1 LEU 61 9.59 +/- 2.52 7.220% * 2.0752% (0.39 1.0 1.00 1.32 3.67) = 0.254% kept HG LEU 31 - QD1 LEU 61 8.48 +/- 1.73 4.460% * 0.0465% (0.57 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 85 - QD1 LEU 61 9.96 +/- 2.87 2.308% * 0.0373% (0.46 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - QD1 LEU 61 9.18 +/- 2.47 6.286% * 0.0112% (0.14 1.0 1.00 0.02 0.02) = 0.001% Distance limit 2.99 A violated in 0 structures by 0.03 A, kept. Peak 566 (1.55, 0.75, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.89, support = 5.3, residual support = 189.6: O HG LEU 61 - QD1 LEU 61 2.10 +/- 0.02 68.491% * 99.5009% (0.89 10.0 5.31 189.70) = 99.972% kept HG2 LYS+ 66 - QD1 LEU 61 8.08 +/- 3.35 21.783% * 0.0680% (0.61 1.0 0.02 0.02) = 0.022% HG3 LYS+ 34 - QD1 LEU 61 12.48 +/- 2.93 5.600% * 0.0262% (0.23 1.0 0.02 0.02) = 0.002% HB3 LYS+ 58 - QD1 LEU 61 9.18 +/- 2.47 1.919% * 0.0650% (0.58 1.0 0.02 0.02) = 0.002% HD3 LYS+ 20 - QD1 LEU 61 14.19 +/- 2.84 0.711% * 0.0995% (0.89 1.0 0.02 0.02) = 0.001% HB3 LYS+ 69 - QD1 LEU 61 12.61 +/- 2.67 0.535% * 0.1043% (0.93 1.0 0.02 0.02) = 0.001% QD LYS+ 69 - QD1 LEU 61 11.96 +/- 2.41 0.629% * 0.0804% (0.72 1.0 0.02 0.02) = 0.001% QD LYS+ 21 - QD1 LEU 61 14.59 +/- 1.88 0.304% * 0.0162% (0.15 1.0 0.02 0.02) = 0.000% QD LYS+ 118 - QD1 LEU 61 46.96 +/-11.23 0.028% * 0.0395% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.94, support = 5.31, residual support = 189.6: O T HB2 LEU 61 - QD1 LEU 61 2.69 +/- 0.36 61.741% * 99.5853% (0.94 10.0 10.00 5.31 189.70) = 99.969% kept HB3 LYS+ 66 - QD1 LEU 61 9.10 +/- 3.41 10.384% * 0.0919% (0.87 1.0 1.00 0.02 0.02) = 0.016% QD1 LEU 71 - QD1 LEU 61 6.57 +/- 1.83 11.921% * 0.0446% (0.42 1.0 1.00 0.02 0.17) = 0.009% HB3 LEU 71 - QD1 LEU 61 7.30 +/- 2.31 8.661% * 0.0197% (0.19 1.0 1.00 0.02 0.17) = 0.003% HD2 LYS+ 20 - QD1 LEU 61 14.43 +/- 2.88 0.822% * 0.0942% (0.89 1.0 1.00 0.02 0.02) = 0.001% HD2 LYS+ 34 - QD1 LEU 61 12.73 +/- 2.65 4.279% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.001% QB ARG+ 78 - QD1 LEU 61 11.34 +/- 2.05 1.389% * 0.0374% (0.35 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 3 - QD1 LEU 61 14.88 +/- 1.96 0.491% * 0.0684% (0.65 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 109 - QD1 LEU 61 27.62 +/- 8.66 0.313% * 0.0409% (0.39 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.01 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 = 0.278, support = 6.22, residual support = 204.5: T QD2 LEU 71 - HA LEU 71 2.54 +/- 0.57 64.997% * 45.0485% (0.27 10.00 6.52 218.14) = 93.647% kept T QG2 THR 10 - HA LEU 35 8.22 +/- 1.82 3.696% * 52.9269% (0.34 10.00 1.93 3.08) = 6.256% kept T QD2 LEU 71 - HA MET 26 8.03 +/- 0.88 3.226% * 0.3990% (0.24 10.00 0.02 0.02) = 0.041% HB3 LEU 50 - HA LEU 71 7.08 +/- 1.69 9.212% * 0.0450% (0.27 1.00 0.02 0.02) = 0.013% T QG2 THR 10 - HA LEU 71 13.15 +/- 2.15 0.674% * 0.4957% (0.30 10.00 0.02 0.02) = 0.011% T QD2 LEU 71 - HA LEU 35 13.10 +/- 1.17 0.644% * 0.4996% (0.30 10.00 0.02 0.02) = 0.010% T QG2 THR 10 - HA MET 26 14.59 +/- 1.73 0.666% * 0.4390% (0.27 10.00 0.02 0.02) = 0.009% QB ALA 81 - HA LEU 35 6.35 +/- 1.87 12.924% * 0.0209% (0.13 1.00 0.02 0.11) = 0.009% HB3 LEU 50 - HA MET 26 13.19 +/- 2.29 1.173% * 0.0399% (0.24 1.00 0.02 0.02) = 0.001% HB3 LEU 50 - HA LEU 35 14.32 +/- 2.09 0.672% * 0.0500% (0.30 1.00 0.02 0.02) = 0.001% QB ALA 81 - HA MET 26 12.27 +/- 1.64 1.194% * 0.0167% (0.10 1.00 0.02 0.02) = 0.001% QB ALA 81 - HA LEU 71 11.87 +/- 1.61 0.922% * 0.0189% (0.11 1.00 0.02 0.02) = 0.001% Distance limit 2.93 A violated in 0 structures by 0.10 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 = 0.947, support = 6.58, residual support = 218.1: O T QD2 LEU 71 - HB3 LEU 71 2.30 +/- 0.31 76.385% * 99.7444% (0.95 10.0 10.00 6.58 218.14) = 99.970% kept HB3 LEU 50 - HB3 LEU 71 6.03 +/- 2.02 21.427% * 0.0997% (0.95 1.0 1.00 0.02 0.02) = 0.028% QG2 THR 10 - HB3 LEU 71 11.71 +/- 1.98 0.991% * 0.0989% (0.94 1.0 1.00 0.02 0.02) = 0.001% QB ALA 81 - HB3 LEU 71 10.31 +/- 1.38 1.197% * 0.0570% (0.54 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.58 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 = 0.933, support = 6.31, residual support = 216.8: O T HG LEU 71 - HB3 LEU 71 2.78 +/- 0.30 66.136% * 95.1589% (0.94 10.0 10.00 6.34 218.14) = 99.324% kept QD2 LEU 61 - HB3 LEU 71 6.91 +/- 2.06 16.792% * 1.4383% (0.54 1.0 1.00 0.52 0.17) = 0.381% kept QD1 LEU 68 - HB3 LEU 71 6.57 +/- 0.85 6.504% * 2.7501% (0.24 1.0 1.00 2.27 36.91) = 0.282% kept QG2 ILE 79 - HB3 LEU 71 7.87 +/- 1.38 4.312% * 0.0871% (0.86 1.0 1.00 0.02 0.02) = 0.006% QG2 THR 10 - HB3 LEU 71 11.71 +/- 1.98 1.381% * 0.0655% (0.64 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HB3 LEU 71 11.78 +/- 1.72 1.028% * 0.0842% (0.83 1.0 1.00 0.02 0.02) = 0.001% T QD2 LEU 37 - HB3 LEU 71 16.74 +/- 1.90 0.344% * 0.1921% (0.19 1.0 10.00 0.02 0.02) = 0.001% QG2 ILE 9 - HB3 LEU 71 12.13 +/- 2.17 1.118% * 0.0589% (0.58 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - HB3 LEU 71 12.15 +/- 1.95 1.230% * 0.0473% (0.47 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - HB3 LEU 71 13.03 +/- 2.01 0.784% * 0.0550% (0.54 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HB3 LEU 71 16.61 +/- 1.75 0.371% * 0.0628% (0.62 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.926, support = 5.54, residual support = 218.1: O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 63.977% * 51.6688% (0.95 10.0 10.00 5.22 218.14) = 67.331% kept O QD1 LEU 71 - HB2 LEU 71 2.25 +/- 0.32 33.328% * 48.1222% (0.88 10.0 1.00 6.19 218.14) = 32.668% kept HB2 LEU 61 - HB2 LEU 71 8.33 +/- 2.45 2.148% * 0.0130% (0.24 1.0 1.00 0.02 0.17) = 0.001% QB ARG+ 78 - HB2 LEU 71 11.36 +/- 1.50 0.291% * 0.0503% (0.92 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HB2 LEU 71 13.97 +/- 1.51 0.141% * 0.0511% (0.94 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 37 - HB2 LEU 71 18.30 +/- 1.88 0.064% * 0.0452% (0.83 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HB2 LEU 71 34.91 +/-11.83 0.051% * 0.0493% (0.90 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 6.53, residual support = 218.1: O T QD2 LEU 71 - HB2 LEU 71 3.06 +/- 0.18 72.569% * 99.7336% (0.95 10.0 10.00 6.54 218.14) = 99.963% kept HB3 LEU 50 - HB2 LEU 71 5.90 +/- 1.81 23.373% * 0.0997% (0.95 1.0 1.00 0.02 0.02) = 0.032% QB ALA 81 - HB2 LEU 71 10.22 +/- 1.45 2.463% * 0.0687% (0.66 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 10 - HB2 LEU 71 11.72 +/- 1.81 1.595% * 0.0980% (0.94 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.92 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 = 0.932, support = 6.33, residual support = 216.5: O T HG LEU 71 - HB2 LEU 71 2.64 +/- 0.18 68.713% * 93.7599% (0.94 10.0 10.00 6.37 218.14) = 99.153% kept QD1 LEU 68 - HB2 LEU 71 5.74 +/- 0.75 7.825% * 4.1619% (0.24 1.0 1.00 3.49 36.91) = 0.501% kept QD2 LEU 61 - HB2 LEU 71 7.53 +/- 2.05 13.555% * 1.6054% (0.54 1.0 1.00 0.59 0.17) = 0.335% kept QG2 ILE 79 - HB2 LEU 71 7.55 +/- 1.16 4.181% * 0.0858% (0.86 1.0 1.00 0.02 0.02) = 0.006% QG2 THR 10 - HB2 LEU 71 11.72 +/- 1.81 1.198% * 0.0645% (0.64 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - HB2 LEU 71 11.79 +/- 2.07 1.326% * 0.0580% (0.58 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HB2 LEU 71 12.15 +/- 1.45 0.831% * 0.0830% (0.83 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - HB2 LEU 71 11.72 +/- 1.83 1.102% * 0.0466% (0.47 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - HB2 LEU 71 13.47 +/- 1.72 0.602% * 0.0542% (0.54 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HB2 LEU 71 16.41 +/- 1.66 0.330% * 0.0619% (0.62 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB2 LEU 71 16.36 +/- 1.78 0.336% * 0.0189% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 5.22, residual support = 218.1: O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 98.322% * 99.7567% (0.95 10.0 10.00 5.22 218.14) = 99.999% kept HB3 GLN 56 - HB3 LEU 71 13.48 +/- 3.42 0.515% * 0.0375% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HB3 LEU 71 14.18 +/- 2.18 0.227% * 0.0526% (0.50 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 23 - HB3 LEU 71 11.19 +/- 1.36 0.446% * 0.0249% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HB3 LEU 71 18.70 +/- 1.99 0.095% * 0.0835% (0.80 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HB3 LEU 71 16.92 +/- 5.11 0.267% * 0.0198% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HB3 LEU 71 17.00 +/- 2.15 0.129% * 0.0249% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 218.1: O HA LEU 71 - HB2 LEU 71 2.93 +/- 0.16 88.619% * 99.5610% (0.88 10.0 6.00 218.14) = 99.993% kept HA MET 26 - HB2 LEU 71 9.35 +/- 1.04 3.208% * 0.1041% (0.92 1.0 0.02 0.02) = 0.004% HB THR 62 - HB2 LEU 71 10.87 +/- 2.16 4.241% * 0.0269% (0.24 1.0 0.02 2.45) = 0.001% HA GLU- 94 - HB2 LEU 71 20.04 +/- 5.92 0.863% * 0.1041% (0.92 1.0 0.02 0.02) = 0.001% HA GLU- 3 - HB2 LEU 71 13.61 +/- 0.74 0.952% * 0.0405% (0.36 1.0 0.02 0.02) = 0.000% HA LEU 35 - HB2 LEU 71 14.66 +/- 1.63 0.835% * 0.0405% (0.36 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HB2 LEU 71 24.79 +/- 6.06 0.294% * 0.0741% (0.66 1.0 0.02 0.02) = 0.000% HA ALA 116 - HB2 LEU 71 58.02 +/-16.23 0.653% * 0.0300% (0.27 1.0 0.02 0.02) = 0.000% HB THR 85 - HB2 LEU 71 19.45 +/- 1.89 0.335% * 0.0189% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.19 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 = 218.1: O HA LEU 71 - HB3 LEU 71 2.49 +/- 0.22 90.571% * 99.6276% (0.94 10.0 5.92 218.14) = 99.995% kept HA MET 26 - HB3 LEU 71 10.10 +/- 1.20 1.973% * 0.0912% (0.86 1.0 0.02 0.02) = 0.002% HB THR 62 - HB3 LEU 71 10.13 +/- 2.37 5.016% * 0.0347% (0.33 1.0 0.02 2.45) = 0.002% HA GLU- 94 - HB3 LEU 71 19.60 +/- 6.18 0.829% * 0.0912% (0.86 1.0 0.02 0.02) = 0.001% HA LEU 35 - HB3 LEU 71 15.15 +/- 1.89 0.572% * 0.0495% (0.47 1.0 0.02 0.02) = 0.000% HA GLU- 3 - HB3 LEU 71 14.79 +/- 0.88 0.544% * 0.0283% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HB3 LEU 71 24.71 +/- 5.85 0.226% * 0.0575% (0.54 1.0 0.02 0.02) = 0.000% HA ALA 116 - HB3 LEU 71 57.75 +/-15.98 0.270% * 0.0201% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.978, support = 7.09, residual support = 218.0: O T QD2 LEU 71 - HG LEU 71 2.11 +/- 0.02 92.898% * 97.9924% (0.98 10.0 10.00 7.10 218.14) = 99.931% kept T HB3 LEU 50 - HG LEU 71 7.92 +/- 2.18 5.799% * 0.9799% (0.98 1.0 10.00 0.02 0.02) = 0.062% T QG2 THR 10 - HG LEU 71 12.79 +/- 1.95 0.553% * 0.9717% (0.97 1.0 10.00 0.02 0.02) = 0.006% QB ALA 81 - HG LEU 71 11.17 +/- 1.60 0.749% * 0.0560% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.943, support = 6.32, residual support = 216.1: O T QD1 LEU 71 - HG LEU 71 2.10 +/- 0.02 47.099% * 48.8422% (0.95 10.0 10.00 6.35 218.14) = 66.353% kept O T HB3 LEU 71 - HG LEU 71 2.78 +/- 0.30 23.023% * 48.8422% (0.95 10.0 10.00 6.34 218.14) = 32.434% kept HB3 LYS+ 66 - HG LEU 71 3.77 +/- 1.50 25.956% * 1.5977% (0.15 1.0 1.00 4.09 49.07) = 1.196% kept T HB2 LEU 61 - HG LEU 71 8.44 +/- 2.16 3.275% * 0.1562% (0.30 1.0 10.00 0.02 0.17) = 0.015% T HB2 LEU 37 - HG LEU 71 18.43 +/- 1.81 0.080% * 0.4053% (0.79 1.0 10.00 0.02 0.02) = 0.001% QB ARG+ 78 - HG LEU 71 13.45 +/- 1.68 0.216% * 0.0502% (0.98 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG LEU 71 14.25 +/- 1.37 0.170% * 0.0479% (0.93 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HG LEU 71 34.93 +/-11.60 0.070% * 0.0496% (0.97 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HG LEU 71 16.45 +/- 1.79 0.111% * 0.0089% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.978, support = 6.37, residual support = 218.1: O T HB2 LEU 71 - HG LEU 71 2.64 +/- 0.18 95.319% * 99.2455% (0.98 10.0 10.00 6.37 218.14) = 99.994% kept T HB2 MET 46 - HG LEU 71 14.89 +/- 2.09 0.735% * 0.5669% (0.56 1.0 10.00 0.02 0.02) = 0.004% HG3 PRO 23 - HG LEU 71 10.18 +/- 0.80 1.883% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 56 - HG LEU 71 15.69 +/- 3.33 0.682% * 0.0342% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HG LEU 71 19.77 +/- 1.74 0.265% * 0.0802% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HG LEU 71 16.98 +/- 1.72 0.434% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HG LEU 71 17.45 +/- 4.81 0.681% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 6.35, residual support = 218.1: O HA LEU 71 - HG LEU 71 3.14 +/- 0.48 86.675% * 99.6276% (0.97 10.0 6.35 218.14) = 99.991% kept HA MET 26 - HG LEU 71 8.62 +/- 0.85 4.870% * 0.0912% (0.89 1.0 0.02 0.02) = 0.005% HB THR 62 - HG LEU 71 10.40 +/- 1.68 4.647% * 0.0347% (0.34 1.0 0.02 2.45) = 0.002% HA GLU- 94 - HG LEU 71 20.14 +/- 5.93 1.080% * 0.0912% (0.89 1.0 0.02 0.02) = 0.001% HA LEU 35 - HG LEU 71 15.33 +/- 1.36 0.980% * 0.0495% (0.48 1.0 0.02 0.02) = 0.001% HA GLU- 3 - HG LEU 71 14.28 +/- 0.64 1.054% * 0.0283% (0.27 1.0 0.02 0.02) = 0.000% HA GLU- 101 - HG LEU 71 25.03 +/- 5.84 0.320% * 0.0575% (0.56 1.0 0.02 0.02) = 0.000% HA ALA 116 - HG LEU 71 57.84 +/-16.10 0.374% * 0.0201% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.01 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 = 0.964, support = 7.01, residual support = 214.1: O T HG LEU 71 - QD2 LEU 71 2.11 +/- 0.02 78.397% * 74.4538% (0.98 10.0 10.00 7.10 218.14) = 97.909% kept T QD1 LEU 68 - QD2 LEU 71 6.21 +/- 0.61 3.704% * 20.8858% (0.27 1.0 10.00 3.28 36.91) = 1.298% kept QD2 LEU 61 - QD2 LEU 71 5.53 +/- 1.62 10.992% * 4.2708% (0.52 1.0 1.00 2.16 0.17) = 0.787% kept QG2 ILE 79 - QD2 LEU 71 7.61 +/- 1.14 2.134% * 0.0693% (0.91 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 84 - QD2 LEU 71 9.64 +/- 1.38 0.984% * 0.0674% (0.88 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - QD2 LEU 71 10.39 +/- 1.83 1.001% * 0.0509% (0.67 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - QD2 LEU 71 10.98 +/- 1.79 0.768% * 0.0486% (0.64 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - QD2 LEU 71 10.49 +/- 1.44 0.751% * 0.0456% (0.60 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - QD2 LEU 71 11.09 +/- 1.49 0.674% * 0.0395% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - QD2 LEU 71 14.13 +/- 1.66 0.303% * 0.0516% (0.68 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - QD2 LEU 71 14.10 +/- 1.36 0.291% * 0.0167% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.46 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 = 6.59, residual support = 217.9: O T QD1 LEU 71 - QD2 LEU 71 2.04 +/- 0.07 53.797% * 48.5765% (0.93 10.0 10.00 6.60 218.14) = 56.578% kept O T HB3 LEU 71 - QD2 LEU 71 2.30 +/- 0.31 39.750% * 50.3348% (0.97 10.0 10.00 6.58 218.14) = 43.319% kept HB2 LEU 61 - QD2 LEU 71 6.17 +/- 1.68 5.301% * 0.8884% (0.27 1.0 1.00 1.24 0.17) = 0.102% kept QB ARG+ 78 - QD2 LEU 71 11.35 +/- 1.53 0.383% * 0.0503% (0.97 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - QD2 LEU 71 12.32 +/- 1.26 0.281% * 0.0496% (0.95 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - QD2 LEU 71 28.78 +/- 9.38 0.155% * 0.0496% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 37 - QD2 LEU 71 15.58 +/- 1.35 0.134% * 0.0429% (0.82 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - QD2 LEU 71 14.31 +/- 1.84 0.199% * 0.0079% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 0.682, support = 6.2, residual support = 161.2: O T HB2 LEU 71 - QD2 LEU 71 3.06 +/- 0.18 46.392% * 66.8702% (0.82 10.0 10.00 6.54 218.14) = 66.294% kept T HB2 LYS+ 66 - QD2 LEU 71 3.05 +/- 0.76 47.916% * 32.9129% (0.41 1.0 10.00 5.53 49.07) = 33.701% kept QB GLU- 94 - QD2 LEU 71 14.07 +/- 4.35 2.077% * 0.0421% (0.52 1.0 1.00 0.02 0.02) = 0.002% HB3 GLN 56 - QD2 LEU 71 12.72 +/- 3.11 0.937% * 0.0612% (0.75 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 33 - QD2 LEU 71 10.68 +/- 1.44 1.473% * 0.0178% (0.22 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 19 - QD2 LEU 71 17.08 +/- 1.33 0.317% * 0.0799% (0.98 1.0 1.00 0.02 0.02) = 0.001% HB2 MET 46 - QD2 LEU 71 12.07 +/- 1.69 0.887% * 0.0158% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.882, support = 6.5, residual support = 217.4: T HA LEU 71 - QD2 LEU 71 2.54 +/- 0.57 82.190% * 95.9238% (0.88 10.00 6.52 218.14) = 99.669% kept HB THR 62 - QD2 LEU 71 7.73 +/- 1.59 8.941% * 2.3823% (0.22 1.00 2.00 2.45) = 0.269% kept T HA MET 26 - QD2 LEU 71 8.03 +/- 0.88 4.098% * 1.0484% (0.97 10.00 0.02 0.02) = 0.054% T HA LEU 35 - QD2 LEU 71 13.10 +/- 1.17 0.870% * 0.3648% (0.34 10.00 0.02 0.02) = 0.004% HA GLU- 94 - QD2 LEU 71 16.24 +/- 5.26 1.879% * 0.1048% (0.97 1.00 0.02 0.02) = 0.002% HA GLU- 3 - QD2 LEU 71 13.23 +/- 0.85 0.869% * 0.0440% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 101 - QD2 LEU 71 20.58 +/- 4.41 0.399% * 0.0777% (0.72 1.00 0.02 0.02) = 0.000% HB THR 85 - QD2 LEU 71 15.44 +/- 1.81 0.483% * 0.0212% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 116 - QD2 LEU 71 47.93 +/-12.91 0.270% * 0.0330% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.12 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 = 6.6, residual support = 218.1: O T QD2 LEU 71 - QD1 LEU 71 2.04 +/- 0.07 86.367% * 99.7230% (0.98 10.0 10.00 6.60 218.14) = 99.985% kept HB3 LEU 50 - QD1 LEU 71 6.49 +/- 1.95 10.898% * 0.0997% (0.98 1.0 1.00 0.02 0.02) = 0.013% QB ALA 81 - QD1 LEU 71 8.69 +/- 1.64 1.642% * 0.0778% (0.76 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - QD1 LEU 71 10.11 +/- 1.90 1.093% * 0.0995% (0.98 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.34 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 = 0.978, support = 6.34, residual support = 217.7: O T HG LEU 71 - QD1 LEU 71 2.10 +/- 0.02 75.927% * 97.0280% (0.98 10.0 10.00 6.35 218.14) = 99.755% kept QD1 LEU 68 - QD1 LEU 71 4.69 +/- 1.26 9.632% * 1.0575% (0.25 1.0 1.00 0.86 36.91) = 0.138% kept QD2 LEU 61 - QD1 LEU 71 6.39 +/- 1.42 5.778% * 1.2489% (0.57 1.0 1.00 0.45 0.17) = 0.098% QG2 ILE 79 - QD1 LEU 71 6.80 +/- 1.45 3.300% * 0.0888% (0.90 1.0 1.00 0.02 0.02) = 0.004% QG2 VAL 84 - QD1 LEU 71 9.99 +/- 1.53 0.911% * 0.0859% (0.87 1.0 1.00 0.02 0.02) = 0.001% T QD2 LEU 37 - QD1 LEU 71 13.03 +/- 1.60 0.376% * 0.1959% (0.20 1.0 10.00 0.02 0.02) = 0.001% QG2 THR 10 - QD1 LEU 71 10.11 +/- 1.90 1.082% * 0.0667% (0.67 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - QD1 LEU 71 10.15 +/- 2.04 1.153% * 0.0600% (0.61 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - QD1 LEU 71 10.14 +/- 1.36 0.838% * 0.0482% (0.49 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - QD1 LEU 71 10.94 +/- 1.53 0.641% * 0.0560% (0.57 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - QD1 LEU 71 13.40 +/- 1.86 0.362% * 0.0640% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.999, support = 5.91, residual support = 217.9: HA LEU 71 - QD1 LEU 71 3.52 +/- 0.65 65.990% * 98.8372% (1.00 5.91 218.14) = 99.886% kept HA MET 26 - QD1 LEU 71 6.44 +/- 1.52 17.898% * 0.2677% (0.80 0.02 0.02) = 0.073% HB THR 62 - QD1 LEU 71 9.08 +/- 1.45 7.127% * 0.1499% (0.45 0.02 2.45) = 0.016% HA GLU- 94 - QD1 LEU 71 16.80 +/- 5.09 2.985% * 0.2677% (0.80 0.02 0.02) = 0.012% HA LEU 35 - QD1 LEU 71 11.81 +/- 1.64 2.503% * 0.2028% (0.61 0.02 0.02) = 0.008% HA GLU- 3 - QD1 LEU 71 11.37 +/- 1.10 2.484% * 0.0662% (0.20 0.02 0.02) = 0.003% HA GLU- 101 - QD1 LEU 71 20.40 +/- 4.71 0.747% * 0.1499% (0.45 0.02 0.02) = 0.002% HA THR 111 - QD1 LEU 71 37.02 +/-10.60 0.265% * 0.0586% (0.18 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.01 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 = 0.572, support = 6.5, residual support = 154.4: T QD1 LEU 68 - HA LEU 68 3.72 +/- 0.16 31.829% * 72.1070% (0.69 10.00 6.12 194.88) = 74.472% kept T HG LEU 71 - HA LEU 68 3.86 +/- 0.60 31.375% * 24.5963% (0.23 10.00 7.75 36.91) = 25.041% kept T QD1 LEU 50 - HA LEU 68 5.87 +/- 1.66 15.689% * 0.5774% (0.55 10.00 0.02 0.02) = 0.294% kept T QD1 LEU 7 - HA LEU 68 5.95 +/- 0.91 9.898% * 0.4082% (0.39 10.00 0.02 0.02) = 0.131% kept T QG2 THR 10 - HA LEU 68 12.16 +/- 1.51 1.171% * 0.5367% (0.51 10.00 0.02 0.02) = 0.020% T QG1 VAL 84 - HA LEU 68 14.31 +/- 1.32 0.597% * 0.6023% (0.57 10.00 0.02 0.02) = 0.012% T QG2 VAL 84 - HA LEU 68 12.99 +/- 1.00 0.788% * 0.3794% (0.36 10.00 0.02 0.02) = 0.010% T QG2 VAL 39 - HA LEU 68 16.05 +/- 1.56 0.447% * 0.5511% (0.52 10.00 0.02 0.02) = 0.008% QG2 ILE 79 - HA LEU 68 7.43 +/- 0.85 4.617% * 0.0351% (0.33 1.00 0.02 0.02) = 0.005% QD1 ILE 9 - HA LEU 68 11.22 +/- 1.58 1.514% * 0.0647% (0.62 1.00 0.02 0.02) = 0.003% QG2 ILE 9 - HA LEU 68 11.49 +/- 1.80 1.450% * 0.0577% (0.55 1.00 0.02 0.02) = 0.003% QD2 LEU 37 - HA LEU 68 15.38 +/- 1.72 0.494% * 0.0715% (0.68 1.00 0.02 0.02) = 0.001% QG1 VAL 114 - HA LEU 68 44.08 +/-12.26 0.132% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.02 A, kept. Peak 597 (0.60, 3.87, 58.37 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 5.63, residual support = 193.9: T QD2 LEU 68 - HA LEU 68 2.32 +/- 0.40 85.260% * 95.3859% (0.65 10.00 5.65 194.88) = 99.376% kept QB ALA 24 - HA LEU 68 5.21 +/- 0.47 11.584% * 4.3775% (0.15 1.00 3.90 44.92) = 0.620% kept QD1 LEU 35 - HA LEU 68 9.05 +/- 1.89 2.409% * 0.0988% (0.67 1.00 0.02 0.02) = 0.003% T QG2 THR 10 - HA LEU 68 12.16 +/- 1.51 0.747% * 0.1378% (0.09 10.00 0.02 0.02) = 0.001% Distance limit 3.14 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 = 194.8: O T HB3 LEU 68 - HA LEU 68 2.88 +/- 0.12 89.300% * 97.9808% (0.60 10.0 10.00 6.00 194.88) = 99.970% kept T QG2 THR 10 - HA LEU 68 12.16 +/- 1.51 1.552% * 0.9938% (0.60 1.0 10.00 0.02 0.02) = 0.018% T QG2 THR 11 - HA LEU 68 13.64 +/- 1.45 0.950% * 0.5064% (0.31 1.0 10.00 0.02 0.02) = 0.005% HB3 LYS+ 20 - HA LEU 68 12.22 +/- 1.16 1.323% * 0.1130% (0.69 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 2 - HA LEU 68 12.04 +/- 0.98 1.329% * 0.1090% (0.66 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 78 - HA LEU 68 13.24 +/- 1.13 1.004% * 0.0980% (0.60 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 32 - HA LEU 68 9.76 +/- 1.69 2.893% * 0.0282% (0.17 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 20 - HA LEU 68 13.32 +/- 1.83 1.124% * 0.0640% (0.39 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 14 - HA LEU 68 16.54 +/- 1.32 0.525% * 0.1069% (0.65 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.74 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 = 0.679, support = 5.89, residual support = 194.1: O T HB2 LEU 68 - HA LEU 68 2.69 +/- 0.24 45.430% * 48.1953% (0.69 10.0 10.00 5.98 194.88) = 51.097% kept O T HG LEU 68 - HA LEU 68 2.79 +/- 0.48 43.904% * 47.2410% (0.67 10.0 10.00 5.84 194.88) = 48.402% kept HB2 MET 26 - HA LEU 68 6.06 +/- 1.17 5.008% * 4.2544% (0.67 1.0 1.00 1.80 46.84) = 0.497% kept HG2 GLU- 3 - HA LEU 68 8.62 +/- 0.71 1.412% * 0.0456% (0.65 1.0 1.00 0.02 0.02) = 0.002% HB ILE 48 - HA LEU 68 8.38 +/- 1.54 1.958% * 0.0181% (0.26 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 19 - HA LEU 68 16.34 +/- 1.47 0.235% * 0.0482% (0.69 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HA LEU 68 19.67 +/- 4.62 0.197% * 0.0456% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HA LEU 68 17.85 +/- 1.60 0.157% * 0.0472% (0.67 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - HA LEU 68 9.32 +/- 0.64 1.099% * 0.0065% (0.09 1.0 1.00 0.02 0.35) = 0.000% HB2 GLU- 36 - HA LEU 68 15.30 +/- 1.07 0.245% * 0.0292% (0.42 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HA LEU 68 23.35 +/- 5.35 0.115% * 0.0472% (0.67 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 68 16.22 +/- 1.98 0.239% * 0.0216% (0.31 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 5.81, residual support = 192.0: O T HA LEU 68 - HG LEU 68 2.79 +/- 0.48 86.628% * 81.1800% (0.58 10.0 10.00 5.84 194.88) = 98.124% kept HB3 SER 67 - HG LEU 68 7.68 +/- 0.80 7.315% * 18.3321% (0.60 1.0 1.00 4.31 41.87) = 1.871% kept QB SER 95 - HG LEU 68 18.17 +/- 6.17 1.739% * 0.0770% (0.55 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 33 - HG LEU 68 12.33 +/- 1.76 1.729% * 0.0385% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB THR 41 - HG LEU 68 18.24 +/- 2.55 0.511% * 0.0770% (0.55 1.0 1.00 0.02 0.02) = 0.001% HA VAL 39 - HG LEU 68 17.79 +/- 1.81 0.452% * 0.0812% (0.58 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 45 - HG LEU 68 18.37 +/- 1.61 0.393% * 0.0812% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HG LEU 68 16.23 +/- 1.81 0.623% * 0.0322% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HG LEU 68 37.29 +/-11.40 0.200% * 0.0858% (0.61 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HG LEU 68 18.30 +/- 1.88 0.410% * 0.0150% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.60 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 = 6.06, residual support = 186.5: T HA LEU 68 - QD1 LEU 68 3.72 +/- 0.16 37.519% * 76.4350% (0.95 10.00 6.12 194.88) = 94.584% kept HB3 SER 67 - QD1 LEU 68 6.72 +/- 0.78 7.675% * 20.5858% (0.99 1.00 5.14 41.87) = 5.211% kept T HA LEU 68 - QD1 LEU 50 5.87 +/- 1.66 16.149% * 0.1661% (0.21 10.00 0.02 0.02) = 0.088% T HA LEU 68 - QD1 LEU 7 5.95 +/- 0.91 11.537% * 0.1165% (0.14 10.00 0.02 0.02) = 0.044% T HA VAL 39 - QD1 LEU 68 14.28 +/- 1.72 0.783% * 0.7643% (0.95 10.00 0.02 0.02) = 0.020% T HB THR 41 - QD1 LEU 68 14.80 +/- 2.24 0.772% * 0.7247% (0.90 10.00 0.02 0.02) = 0.018% HB3 SER 67 - QD1 LEU 50 9.79 +/- 2.00 3.677% * 0.0686% (0.22 1.00 0.08 0.02) = 0.008% QB SER 95 - QD1 LEU 68 15.57 +/- 5.01 1.574% * 0.0725% (0.90 1.00 0.02 0.02) = 0.004% HA LYS+ 33 - QD1 LEU 68 9.92 +/- 1.25 2.374% * 0.0362% (0.45 1.00 0.02 0.02) = 0.003% T HA VAL 39 - QD1 LEU 50 17.20 +/- 1.83 0.426% * 0.1661% (0.21 10.00 0.02 0.02) = 0.002% T HB3 SER 45 - QD1 LEU 50 16.74 +/- 0.69 0.420% * 0.1661% (0.21 10.00 0.02 0.02) = 0.002% T HB3 SER 45 - QD1 LEU 7 15.46 +/- 1.17 0.573% * 0.1165% (0.14 10.00 0.02 0.02) = 0.002% T HA VAL 38 - QD1 LEU 7 11.97 +/- 1.49 1.297% * 0.0462% (0.06 10.00 0.02 0.02) = 0.002% T HB THR 41 - QD1 LEU 50 18.26 +/- 2.10 0.357% * 0.1575% (0.19 10.00 0.02 0.02) = 0.002% HB3 SER 45 - QD1 LEU 68 15.78 +/- 1.22 0.540% * 0.0764% (0.95 1.00 0.02 0.02) = 0.001% HA VAL 38 - QD1 LEU 68 12.70 +/- 1.46 1.111% * 0.0303% (0.38 1.00 0.02 0.02) = 0.001% HB3 SER 67 - QD1 LEU 7 9.81 +/- 1.27 2.662% * 0.0122% (0.15 1.00 0.02 0.02) = 0.001% T HA VAL 38 - QD1 LEU 50 16.76 +/- 1.74 0.449% * 0.0659% (0.08 10.00 0.02 0.02) = 0.001% HA1 GLY 108 - QD1 LEU 68 31.05 +/- 9.60 0.308% * 0.0808% (1.00 1.00 0.02 0.02) = 0.001% QB SER 95 - QD1 LEU 50 15.81 +/- 4.54 1.135% * 0.0157% (0.19 1.00 0.02 0.02) = 0.001% HA VAL 39 - QD1 LEU 7 13.02 +/- 1.64 1.074% * 0.0117% (0.14 1.00 0.02 0.02) = 0.000% QB SER 95 - QD1 LEU 7 15.71 +/- 3.94 0.962% * 0.0110% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 LEU 7 11.11 +/- 1.35 1.660% * 0.0055% (0.07 1.00 0.02 0.02) = 0.000% HB THR 41 - QD1 LEU 7 14.52 +/- 2.16 0.809% * 0.0110% (0.14 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 68 15.28 +/- 1.50 0.595% * 0.0142% (0.18 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QD1 LEU 50 32.51 +/-10.47 0.343% * 0.0176% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 LEU 50 14.45 +/- 1.31 0.692% * 0.0079% (0.10 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QD1 LEU 7 31.27 +/- 9.98 0.265% * 0.0123% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 50 13.36 +/- 1.73 0.966% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QD1 LEU 7 11.62 +/- 0.88 1.296% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.921, support = 5.21, residual support = 151.1: O T HG LEU 68 - QD1 LEU 68 2.10 +/- 0.01 29.247% * 32.7756% (0.95 10.0 10.00 5.92 194.88) = 45.874% kept T HB2 MET 26 - QD1 LEU 68 2.88 +/- 1.01 18.176% * 32.7756% (0.95 1.0 10.00 3.39 46.84) = 28.508% kept O T HB2 LEU 68 - QD1 LEU 68 2.52 +/- 0.28 17.265% * 30.0547% (0.87 10.0 10.00 6.09 194.88) = 24.832% kept T HG LEU 68 - QD1 LEU 50 6.23 +/- 2.15 7.600% * 1.0752% (0.21 1.0 10.00 0.30 0.02) = 0.391% kept HG2 PRO 23 - QD1 LEU 68 4.96 +/- 0.86 3.079% * 1.8803% (0.34 1.0 1.00 3.18 0.35) = 0.277% kept T HB2 LEU 68 - QD1 LEU 50 6.52 +/- 1.69 1.821% * 0.9942% (0.19 1.0 10.00 0.30 0.02) = 0.087% T HG LEU 68 - QD1 LEU 7 4.49 +/- 1.45 7.338% * 0.0500% (0.14 1.0 10.00 0.02 0.02) = 0.018% T HB2 LEU 68 - QD1 LEU 7 5.02 +/- 0.84 2.772% * 0.0458% (0.13 1.0 10.00 0.02 0.02) = 0.006% HG2 GLU- 3 - QD1 LEU 68 6.01 +/- 0.83 2.273% * 0.0340% (0.98 1.0 1.00 0.02 0.02) = 0.004% T HB2 MET 26 - QD1 LEU 50 9.87 +/- 2.10 0.417% * 0.0712% (0.21 1.0 10.00 0.02 0.02) = 0.001% HG3 GLU- 19 - QD1 LEU 68 11.26 +/- 1.03 0.203% * 0.0301% (0.87 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - QD1 LEU 7 7.83 +/- 1.58 1.260% * 0.0046% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - QD1 LEU 7 6.69 +/- 1.00 1.072% * 0.0050% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QD1 LEU 68 11.84 +/- 1.86 0.195% * 0.0265% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - QD1 LEU 68 7.87 +/- 1.58 0.753% * 0.0053% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - QD1 LEU 7 7.37 +/- 0.56 0.734% * 0.0052% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QD1 LEU 68 16.22 +/- 4.33 0.136% * 0.0238% (0.69 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QD1 LEU 68 15.04 +/- 1.38 0.085% * 0.0328% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - QD1 LEU 50 9.44 +/- 1.10 0.361% * 0.0074% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QD1 LEU 68 11.26 +/- 1.19 0.198% * 0.0107% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QD1 LEU 68 18.90 +/- 4.96 0.059% * 0.0265% (0.76 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - QD1 LEU 68 10.81 +/- 1.38 0.240% * 0.0061% (0.18 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - QD1 LEU 50 7.28 +/- 1.09 0.981% * 0.0013% (0.04 1.0 1.00 0.02 69.03) = 0.000% HG3 GLU- 19 - QD1 LEU 50 12.18 +/- 1.97 0.198% * 0.0065% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - QD1 LEU 7 7.60 +/- 0.58 0.669% * 0.0018% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QD1 LEU 50 13.42 +/- 1.54 0.133% * 0.0071% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QD1 LEU 7 12.27 +/- 1.55 0.171% * 0.0040% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - QD1 LEU 50 7.98 +/- 0.56 0.549% * 0.0012% (0.03 1.0 1.00 0.02 3.63) = 0.000% QG GLU- 89 - QD1 LEU 7 13.55 +/- 1.44 0.118% * 0.0050% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - QD1 LEU 7 8.10 +/- 1.36 0.661% * 0.0008% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - QD1 LEU 50 11.96 +/- 1.73 0.176% * 0.0026% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QD1 LEU 50 15.93 +/- 1.81 0.075% * 0.0058% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QD1 LEU 50 17.15 +/- 3.72 0.078% * 0.0052% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - QD1 LEU 7 9.16 +/- 1.07 0.404% * 0.0009% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QD1 LEU 7 11.50 +/- 1.20 0.200% * 0.0016% (0.05 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QD1 LEU 7 16.48 +/- 3.88 0.087% * 0.0036% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QD1 LEU 50 20.23 +/- 4.75 0.055% * 0.0058% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QD1 LEU 7 18.78 +/- 5.05 0.074% * 0.0040% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QD1 LEU 50 14.90 +/- 1.41 0.087% * 0.0023% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 5.93, residual support = 194.9: O T HB3 LEU 68 - HG LEU 68 2.67 +/- 0.27 86.624% * 99.3489% (0.55 10.0 10.00 5.93 194.88) = 99.989% kept HB3 LYS+ 20 - HG LEU 68 10.15 +/- 1.52 1.935% * 0.1105% (0.61 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 10 - HG LEU 68 11.37 +/- 1.82 1.787% * 0.0972% (0.54 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 2 - HG LEU 68 11.31 +/- 1.32 1.351% * 0.1086% (0.60 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 78 - HG LEU 68 12.21 +/- 1.71 1.178% * 0.0993% (0.55 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 20 - HG LEU 68 11.22 +/- 2.32 1.979% * 0.0583% (0.32 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 32 - HG LEU 68 9.29 +/- 2.22 3.437% * 0.0247% (0.14 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 14 - HG LEU 68 15.27 +/- 1.37 0.583% * 0.1069% (0.59 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 11 - HG LEU 68 12.47 +/- 2.05 1.126% * 0.0455% (0.25 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.19 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 = 0.601, support = 5.74, residual support = 188.6: O T QD1 LEU 68 - HG LEU 68 2.10 +/- 0.01 62.023% * 83.9446% (0.60 10.0 10.00 5.92 194.88) = 96.714% kept T QD1 LEU 50 - HG LEU 68 6.23 +/- 2.15 14.158% * 11.0898% (0.53 1.0 10.00 0.30 0.02) = 2.917% kept HG LEU 71 - HG LEU 68 6.17 +/- 0.85 2.919% * 3.9227% (0.17 1.0 1.00 3.33 36.91) = 0.213% kept T QD1 LEU 7 - HG LEU 68 4.49 +/- 1.45 14.907% * 0.5479% (0.39 1.0 10.00 0.02 0.02) = 0.152% kept QG2 ILE 79 - HG LEU 68 6.32 +/- 1.38 2.858% * 0.0348% (0.25 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 9 - HG LEU 68 9.87 +/- 1.76 0.751% * 0.0707% (0.51 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - HG LEU 68 10.25 +/- 2.05 0.809% * 0.0615% (0.44 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HG LEU 68 11.37 +/- 1.82 0.506% * 0.0635% (0.46 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HG LEU 68 13.84 +/- 2.33 0.266% * 0.0847% (0.61 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 68 14.13 +/- 1.61 0.236% * 0.0647% (0.47 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 68 14.73 +/- 1.87 0.209% * 0.0582% (0.42 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HG LEU 68 12.76 +/- 1.46 0.314% * 0.0380% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 68 43.85 +/-12.06 0.044% * 0.0189% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.84 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 = 0.58, support = 5.68, residual support = 192.3: O T QD2 LEU 68 - HG LEU 68 2.11 +/- 0.02 87.755% * 82.9145% (0.59 10.0 10.00 5.71 194.88) = 98.266% kept T QB ALA 24 - HG LEU 68 5.27 +/- 0.65 7.530% * 17.0026% (0.12 1.0 10.00 4.14 44.92) = 1.729% kept QD1 LEU 35 - HG LEU 68 7.61 +/- 2.52 4.715% * 0.0829% (0.59 1.0 1.00 0.02 0.02) = 0.005% Distance limit 3.34 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 = 0.888, support = 6.06, residual support = 192.7: O T HB3 LEU 68 - QD1 LEU 68 2.27 +/- 0.27 51.019% * 82.1956% (0.90 10.0 10.00 6.12 194.88) = 98.836% kept T HB3 LEU 68 - QD1 LEU 50 6.52 +/- 1.63 6.417% * 3.1264% (0.19 1.0 10.00 0.35 0.02) = 0.473% kept HB3 LYS+ 20 - QD1 LEU 7 5.34 +/- 1.14 7.157% * 2.0723% (0.15 1.0 1.00 2.97 23.03) = 0.350% kept T QG2 THR 10 - QD1 LEU 50 9.16 +/- 1.36 1.107% * 10.8881% (0.19 1.0 10.00 1.25 0.12) = 0.284% kept T HB3 LEU 68 - QD1 LEU 7 4.95 +/- 0.65 5.866% * 0.1253% (0.14 1.0 10.00 0.02 0.02) = 0.017% T QG2 THR 10 - QD1 LEU 68 9.82 +/- 1.42 0.834% * 0.8044% (0.88 1.0 10.00 0.02 0.02) = 0.016% QG2 THR 2 - QD1 LEU 68 8.28 +/- 1.14 2.027% * 0.0898% (0.98 1.0 1.00 0.02 0.02) = 0.004% HB3 LYS+ 20 - QD1 LEU 68 7.60 +/- 1.43 1.943% * 0.0914% (1.00 1.0 1.00 0.02 0.02) = 0.004% T QG2 THR 10 - QD1 LEU 7 8.11 +/- 0.73 1.364% * 0.1226% (0.13 1.0 10.00 0.02 0.02) = 0.004% T QG2 THR 11 - QD1 LEU 7 8.56 +/- 1.26 1.610% * 0.0574% (0.06 1.0 10.00 0.02 0.02) = 0.002% HG3 LYS+ 20 - QD1 LEU 68 8.52 +/- 2.07 1.778% * 0.0482% (0.53 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 78 - QD1 LEU 68 10.55 +/- 1.44 0.613% * 0.0822% (0.90 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 78 - QD1 LEU 50 7.35 +/- 0.99 2.295% * 0.0179% (0.19 1.0 1.00 0.02 8.78) = 0.001% HG3 LYS+ 32 - QD1 LEU 68 8.06 +/- 1.38 1.497% * 0.0204% (0.22 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 14 - QD1 LEU 68 12.69 +/- 1.25 0.342% * 0.0884% (0.97 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 78 - QD1 LEU 7 6.80 +/- 0.58 2.372% * 0.0125% (0.14 1.0 1.00 0.02 5.54) = 0.001% QG2 THR 11 - QD1 LEU 68 10.52 +/- 1.72 0.775% * 0.0377% (0.41 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 20 - QD1 LEU 7 6.19 +/- 0.85 3.567% * 0.0073% (0.08 1.0 1.00 0.02 23.03) = 0.001% HB3 LYS+ 20 - QD1 LEU 50 10.79 +/- 1.72 0.847% * 0.0199% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - QD1 LEU 50 11.40 +/- 2.04 0.998% * 0.0105% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QD1 LEU 7 10.33 +/- 1.52 0.774% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - QD1 LEU 7 9.85 +/- 0.56 0.728% * 0.0137% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - QD1 LEU 50 10.35 +/- 1.67 0.984% * 0.0082% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QD1 LEU 50 12.48 +/- 1.35 0.411% * 0.0192% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - QD1 LEU 50 12.60 +/- 1.02 0.391% * 0.0195% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QD1 LEU 7 9.23 +/- 2.35 1.753% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QD1 LEU 50 10.87 +/- 1.87 0.531% * 0.0044% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.949, support = 5.73, residual support = 191.6: O T QD2 LEU 68 - QD1 LEU 68 2.05 +/- 0.07 53.642% * 90.6539% (0.97 10.0 10.00 5.75 194.88) = 97.936% kept QB ALA 24 - QD1 LEU 68 3.87 +/- 0.71 14.099% * 5.6731% (0.20 1.0 1.00 6.10 44.92) = 1.611% kept T QD2 LEU 68 - QD1 LEU 50 6.05 +/- 1.84 6.041% * 3.4038% (0.21 1.0 10.00 0.35 0.02) = 0.414% kept T QD2 LEU 68 - QD1 LEU 7 4.69 +/- 1.17 9.739% * 0.1382% (0.15 1.0 10.00 0.02 0.02) = 0.027% QD1 LEU 35 - QD1 LEU 68 5.92 +/- 1.94 5.573% * 0.0907% (0.97 1.0 1.00 0.02 0.02) = 0.010% QD1 LEU 35 - QD1 LEU 7 5.72 +/- 2.17 4.857% * 0.0138% (0.15 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 35 - QD1 LEU 50 9.02 +/- 2.26 1.149% * 0.0197% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB ALA 24 - QD1 LEU 7 5.46 +/- 0.41 3.000% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB ALA 24 - QD1 LEU 50 6.73 +/- 1.03 1.900% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.53 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 = 0.982, support = 5.64, residual support = 190.8: O T QD1 LEU 68 - QD2 LEU 68 2.05 +/- 0.07 63.393% * 83.2778% (0.99 10.0 10.00 5.75 194.88) = 97.780% kept T QD1 LEU 50 - QD2 LEU 68 6.05 +/- 1.84 6.972% * 10.5406% (0.73 1.0 10.00 0.35 0.02) = 1.361% kept HG LEU 71 - QD2 LEU 68 4.48 +/- 0.98 8.701% * 4.6743% (0.41 1.0 1.00 2.71 36.91) = 0.753% kept T QD1 LEU 7 - QD2 LEU 68 4.69 +/- 1.17 11.372% * 0.4090% (0.49 1.0 10.00 0.02 0.02) = 0.086% T QG2 THR 10 - QD2 LEU 68 9.58 +/- 1.50 0.876% * 0.6208% (0.74 1.0 10.00 0.02 0.02) = 0.010% QG2 ILE 79 - QD2 LEU 68 5.65 +/- 1.23 4.229% * 0.0476% (0.57 1.0 1.00 0.02 0.02) = 0.004% QD1 ILE 9 - QD2 LEU 68 8.47 +/- 1.47 1.465% * 0.0795% (0.95 1.0 1.00 0.02 0.02) = 0.002% QG2 ILE 9 - QD2 LEU 68 8.73 +/- 1.79 1.152% * 0.0729% (0.87 1.0 1.00 0.02 0.02) = 0.002% QD2 LEU 37 - QD2 LEU 68 11.13 +/- 1.92 0.482% * 0.0811% (0.97 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - QD2 LEU 68 11.38 +/- 1.39 0.426% * 0.0754% (0.90 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - QD2 LEU 68 10.32 +/- 1.20 0.565% * 0.0510% (0.61 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - QD2 LEU 68 12.09 +/- 1.64 0.366% * 0.0702% (0.84 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.94 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 = 5.69, residual support = 194.8: O T HB3 LEU 68 - QD2 LEU 68 2.94 +/- 0.29 72.958% * 98.5375% (0.92 10.0 10.00 5.69 194.88) = 99.943% kept T QG2 THR 10 - QD2 LEU 68 9.58 +/- 1.50 2.861% * 0.9346% (0.88 1.0 10.00 0.02 0.02) = 0.037% HB3 LYS+ 20 - QD2 LEU 68 8.71 +/- 1.35 4.083% * 0.1058% (0.99 1.0 1.00 0.02 0.02) = 0.006% QG2 THR 2 - QD2 LEU 68 9.64 +/- 1.05 2.531% * 0.1058% (0.99 1.0 1.00 0.02 0.02) = 0.004% HG3 LYS+ 20 - QD2 LEU 68 9.69 +/- 1.96 3.930% * 0.0520% (0.49 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 32 - QD2 LEU 68 7.06 +/- 1.91 8.903% * 0.0211% (0.20 1.0 1.00 0.02 0.02) = 0.003% HG3 ARG+ 78 - QD2 LEU 68 11.10 +/- 1.42 1.701% * 0.0985% (0.92 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 14 - QD2 LEU 68 12.96 +/- 1.20 0.962% * 0.1046% (0.98 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 11 - QD2 LEU 68 10.55 +/- 1.77 2.071% * 0.0401% (0.38 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.59 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 = 0.987, support = 5.55, residual support = 187.1: O T HG LEU 68 - QD2 LEU 68 2.11 +/- 0.02 41.389% * 46.2383% (0.98 10.0 10.00 5.71 194.88) = 58.725% kept O T HB2 LEU 68 - QD2 LEU 68 2.65 +/- 0.46 24.892% * 47.1723% (1.00 10.0 10.00 5.69 194.88) = 36.031% kept HB2 MET 26 - QD2 LEU 68 3.19 +/- 1.54 27.160% * 6.2866% (0.98 1.0 1.00 2.72 46.84) = 5.239% kept HG2 GLU- 3 - QD2 LEU 68 7.60 +/- 0.87 1.098% * 0.0446% (0.95 1.0 1.00 0.02 0.02) = 0.002% HB ILE 48 - QD2 LEU 68 6.70 +/- 1.73 2.070% * 0.0177% (0.38 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 98 - QD2 LEU 68 15.62 +/- 4.49 0.319% * 0.0446% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - QD2 LEU 68 6.17 +/- 1.14 1.956% * 0.0064% (0.14 1.0 1.00 0.02 0.35) = 0.000% HG3 GLU- 19 - QD2 LEU 68 12.78 +/- 1.25 0.214% * 0.0472% (1.00 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QD2 LEU 68 11.04 +/- 1.39 0.328% * 0.0286% (0.61 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QD2 LEU 68 11.67 +/- 1.90 0.318% * 0.0211% (0.45 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QD2 LEU 68 14.45 +/- 1.54 0.145% * 0.0462% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QD2 LEU 68 18.62 +/- 4.77 0.112% * 0.0462% (0.98 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.981, support = 5.64, residual support = 191.4: T HA LEU 68 - QD2 LEU 68 2.32 +/- 0.40 86.390% * 78.3823% (0.98 10.00 5.65 194.88) = 97.740% kept HB3 SER 67 - QD2 LEU 68 5.76 +/- 0.52 7.382% * 21.1660% (1.00 1.00 5.29 41.87) = 2.255% kept QB SER 95 - QD2 LEU 68 14.86 +/- 5.49 2.202% * 0.0668% (0.84 1.00 0.02 0.02) = 0.002% HA LYS+ 33 - QD2 LEU 68 9.50 +/- 1.62 1.789% * 0.0421% (0.53 1.00 0.02 0.02) = 0.001% HA VAL 39 - QD2 LEU 68 14.68 +/- 1.64 0.430% * 0.0717% (0.90 1.00 0.02 0.02) = 0.000% HB3 SER 45 - QD2 LEU 68 14.84 +/- 1.54 0.390% * 0.0784% (0.98 1.00 0.02 0.02) = 0.000% HB THR 41 - QD2 LEU 68 14.81 +/- 1.87 0.421% * 0.0668% (0.84 1.00 0.02 0.02) = 0.000% HA VAL 38 - QD2 LEU 68 13.28 +/- 1.43 0.576% * 0.0359% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QD2 LEU 68 30.96 +/- 9.12 0.112% * 0.0793% (0.99 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QD2 LEU 68 15.96 +/- 1.50 0.309% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.01 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 = 0.93, support = 5.95, residual support = 194.1: O T HB2 LEU 68 - HB3 LEU 68 1.75 +/- 0.00 70.389% * 47.1184% (0.93 10.0 10.00 5.98 194.88) = 76.187% kept O T HG LEU 68 - HB3 LEU 68 2.67 +/- 0.27 21.638% * 46.8053% (0.93 10.0 10.00 5.93 194.88) = 23.264% kept HB2 MET 26 - HB3 LEU 68 4.93 +/- 0.81 4.154% * 5.7089% (0.93 1.0 1.00 2.44 46.84) = 0.545% kept HG2 GLU- 3 - HB3 LEU 68 6.19 +/- 0.73 1.814% * 0.0456% (0.90 1.0 1.00 0.02 0.02) = 0.002% T HG2 PRO 23 - HB3 LEU 68 7.34 +/- 0.60 1.046% * 0.0729% (0.14 1.0 10.00 0.02 0.35) = 0.002% HB ILE 48 - HB3 LEU 68 10.01 +/- 1.46 0.439% * 0.0161% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 LEU 68 14.91 +/- 1.39 0.128% * 0.0471% (0.93 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HB3 LEU 68 20.56 +/- 4.89 0.079% * 0.0436% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HB3 LEU 68 15.49 +/- 1.05 0.107% * 0.0267% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HB3 LEU 68 19.00 +/- 1.33 0.059% * 0.0468% (0.93 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 LEU 68 16.28 +/- 1.94 0.103% * 0.0230% (0.45 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HB3 LEU 68 23.89 +/- 5.79 0.046% * 0.0456% (0.90 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.911, support = 5.98, residual support = 190.6: O T QD1 LEU 68 - HB2 LEU 68 2.52 +/- 0.28 66.123% * 83.3891% (0.92 10.0 10.00 6.09 194.88) = 97.752% kept T QD1 LEU 50 - HB2 LEU 68 6.52 +/- 1.69 8.549% * 11.6135% (0.84 1.0 10.00 0.30 0.02) = 1.760% kept HG LEU 71 - HB2 LEU 68 6.20 +/- 0.52 5.267% * 3.9326% (0.23 1.0 1.00 3.71 36.91) = 0.367% kept T QD1 LEU 7 - HB2 LEU 68 5.02 +/- 0.84 10.904% * 0.5844% (0.64 1.0 10.00 0.02 0.02) = 0.113% kept QG2 ILE 79 - HB2 LEU 68 7.49 +/- 0.89 3.694% * 0.0319% (0.35 1.0 1.00 0.02 0.02) = 0.002% QG2 ILE 9 - HB2 LEU 68 11.17 +/- 1.84 1.760% * 0.0584% (0.64 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 9 - HB2 LEU 68 10.66 +/- 1.65 1.417% * 0.0681% (0.75 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 10 - HB2 LEU 68 12.58 +/- 1.38 0.671% * 0.0640% (0.70 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HB2 LEU 68 14.71 +/- 1.70 0.378% * 0.0849% (0.93 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - HB2 LEU 68 15.38 +/- 1.56 0.409% * 0.0618% (0.68 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB2 LEU 68 15.80 +/- 1.83 0.319% * 0.0550% (0.60 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 LEU 68 14.02 +/- 1.10 0.445% * 0.0350% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB2 LEU 68 44.56 +/-12.48 0.065% * 0.0212% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.841, support = 5.6, residual support = 182.2: O T QD2 LEU 68 - HB2 LEU 68 2.65 +/- 0.46 67.077% * 82.9145% (0.90 10.0 10.00 5.69 194.88) = 91.557% kept T QB ALA 24 - HB2 LEU 68 3.89 +/- 0.71 30.152% * 17.0026% (0.18 1.0 10.00 4.64 44.92) = 8.439% kept QD1 LEU 35 - HB2 LEU 68 8.67 +/- 1.78 2.771% * 0.0829% (0.90 1.0 1.00 0.02 0.02) = 0.004% Distance limit 3.75 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 = 0.911, support = 5.99, residual support = 190.4: O T QD1 LEU 68 - HB3 LEU 68 2.27 +/- 0.27 72.535% * 81.5486% (0.92 10.0 10.00 6.12 194.88) = 97.639% kept T QD1 LEU 50 - HB3 LEU 68 6.52 +/- 1.63 9.315% * 13.0582% (0.84 1.0 10.00 0.35 0.02) = 2.008% kept HG LEU 71 - HB3 LEU 68 6.39 +/- 0.40 3.734% * 4.3519% (0.23 1.0 1.00 4.20 36.91) = 0.268% kept T QD1 LEU 7 - HB3 LEU 68 4.95 +/- 0.65 8.460% * 0.5715% (0.64 1.0 10.00 0.02 0.02) = 0.080% QG2 ILE 79 - HB3 LEU 68 7.63 +/- 0.79 2.377% * 0.0312% (0.35 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - HB3 LEU 68 10.98 +/- 1.57 0.875% * 0.0666% (0.75 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - HB3 LEU 68 11.45 +/- 1.87 0.882% * 0.0571% (0.64 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HB3 LEU 68 14.90 +/- 1.67 0.370% * 0.0830% (0.93 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB3 LEU 68 12.83 +/- 1.20 0.482% * 0.0626% (0.70 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HB3 LEU 68 15.66 +/- 1.27 0.268% * 0.0604% (0.68 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LEU 68 16.06 +/- 1.55 0.280% * 0.0538% (0.60 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB3 LEU 68 14.29 +/- 0.93 0.351% * 0.0342% (0.38 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LEU 68 44.48 +/-12.61 0.072% * 0.0207% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.868, support = 5.74, residual support = 188.0: O T QD2 LEU 68 - HB3 LEU 68 2.94 +/- 0.29 56.741% * 93.5112% (0.90 10.0 10.00 5.69 194.88) = 95.433% kept QB ALA 24 - HB3 LEU 68 3.42 +/- 0.53 39.649% * 6.3953% (0.18 1.0 1.00 6.67 44.92) = 4.561% kept QD1 LEU 35 - HB3 LEU 68 8.84 +/- 1.95 3.610% * 0.0935% (0.90 1.0 1.00 0.02 0.02) = 0.006% Distance limit 3.77 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 = 0.839, support = 5.98, residual support = 190.1: O T HA LEU 68 - HB3 LEU 68 2.88 +/- 0.12 86.593% * 76.9975% (0.84 10.0 10.00 6.00 194.88) = 96.875% kept HB3 SER 67 - HB3 LEU 68 6.35 +/- 0.65 9.549% * 22.5010% (0.90 1.0 1.00 5.43 41.87) = 3.122% kept QB SER 95 - HB3 LEU 68 19.42 +/- 6.06 0.927% * 0.0812% (0.88 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - HB3 LEU 68 13.80 +/- 0.93 0.853% * 0.0322% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB3 LEU 68 19.29 +/- 1.42 0.318% * 0.0842% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HB3 LEU 68 19.84 +/- 2.23 0.314% * 0.0812% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB3 LEU 68 20.24 +/- 0.97 0.262% * 0.0770% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LEU 68 38.25 +/-12.09 0.233% * 0.0851% (0.93 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HB3 LEU 68 17.53 +/- 1.32 0.423% * 0.0265% (0.29 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 68 19.52 +/- 1.40 0.289% * 0.0191% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HB3 LEU 68 25.86 +/- 6.39 0.239% * 0.0150% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.98 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 = 5.95, residual support = 191.8: O T HA LEU 68 - HB2 LEU 68 2.69 +/- 0.24 89.370% * 80.3118% (0.93 10.0 10.00 5.98 194.88) = 97.958% kept HB3 SER 67 - HB2 LEU 68 6.55 +/- 0.68 7.765% * 19.2431% (0.93 1.0 1.00 4.76 41.87) = 2.039% kept QB SER 95 - HB2 LEU 68 19.32 +/- 6.36 0.746% * 0.0649% (0.75 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - HB2 LEU 68 13.54 +/- 1.32 0.773% * 0.0459% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HB2 LEU 68 19.66 +/- 2.41 0.305% * 0.0649% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB2 LEU 68 19.02 +/- 1.64 0.274% * 0.0703% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB2 LEU 68 19.95 +/- 1.39 0.232% * 0.0803% (0.93 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LEU 68 38.38 +/-11.88 0.179% * 0.0794% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HB2 LEU 68 17.34 +/- 1.14 0.355% * 0.0394% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.14 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 = 212.7: O T HA LEU 28 - HB3 LEU 28 2.77 +/- 0.18 97.849% * 99.8225% (0.81 10.0 10.00 5.98 212.74) = 99.999% kept HA GLU- 36 - HB3 LEU 28 13.30 +/- 1.41 1.033% * 0.0770% (0.62 1.0 1.00 0.02 0.02) = 0.001% QA GLY 87 - HB3 LEU 28 16.11 +/- 2.15 0.634% * 0.0806% (0.65 1.0 1.00 0.02 0.02) = 0.001% QA GLY 86 - HB3 LEU 28 16.85 +/- 1.65 0.485% * 0.0199% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.758, support = 5.09, residual support = 212.7: O HB3 LEU 28 - HB2 LEU 28 1.75 +/- 0.00 75.709% * 77.5043% (0.80 10.0 5.00 212.74) = 92.530% kept O HG LEU 28 - HB2 LEU 28 2.76 +/- 0.28 21.542% * 21.9844% (0.23 10.0 6.20 212.74) = 7.468% kept HG3 ARG+ 47 - HB2 LEU 28 10.44 +/- 1.55 0.452% * 0.0730% (0.75 1.0 0.02 0.14) = 0.001% HB3 LEU 35 - HB2 LEU 28 11.27 +/- 1.48 0.367% * 0.0543% (0.56 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LEU 28 11.73 +/- 2.28 0.356% * 0.0503% (0.52 1.0 0.02 0.02) = 0.000% HB3 LEU 7 - HB2 LEU 28 13.23 +/- 2.22 0.289% * 0.0574% (0.59 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB2 LEU 28 13.73 +/- 1.57 0.178% * 0.0775% (0.80 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LEU 28 12.66 +/- 2.52 0.366% * 0.0270% (0.28 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LEU 28 10.99 +/- 1.82 0.434% * 0.0225% (0.23 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 LEU 28 33.82 +/-10.59 0.122% * 0.0730% (0.75 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 LEU 28 13.90 +/- 1.64 0.177% * 0.0220% (0.23 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LEU 28 61.78 +/-13.99 0.009% * 0.0543% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.05 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 = 212.7: O T HA LEU 28 - HB2 LEU 28 2.76 +/- 0.29 98.241% * 99.8805% (0.80 10.0 10.00 5.98 212.74) = 99.999% kept HA GLU- 36 - HB2 LEU 28 13.16 +/- 1.42 1.111% * 0.0577% (0.46 1.0 1.00 0.02 0.02) = 0.001% QA GLY 87 - HB2 LEU 28 15.95 +/- 2.00 0.648% * 0.0618% (0.50 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.79 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 = 5.98, residual support = 212.7: O T QD2 LEU 28 - HB2 LEU 28 2.77 +/- 0.35 75.589% * 99.8062% (0.80 10.0 10.00 5.98 212.74) = 99.984% kept QD2 LEU 61 - HB2 LEU 28 6.46 +/- 1.69 18.076% * 0.0347% (0.28 1.0 1.00 0.02 27.30) = 0.008% QD2 LEU 7 - HB2 LEU 28 10.83 +/- 2.23 4.590% * 0.1016% (0.82 1.0 1.00 0.02 0.02) = 0.006% QG2 THR 10 - HB2 LEU 28 10.99 +/- 1.82 1.745% * 0.0575% (0.46 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.49 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 = 6.09, residual support = 212.7: O T QD1 LEU 28 - HB3 LEU 28 2.51 +/- 0.33 100.000% *100.0000% (0.82 10.0 10.00 6.09 212.74) = 100.000% kept Distance limit 3.53 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 = 5.98, residual support = 212.6: O T QD2 LEU 28 - HB3 LEU 28 2.70 +/- 0.49 78.145% * 98.3973% (0.80 10.0 10.00 5.98 212.74) = 99.954% kept T QD2 LEU 7 - HB3 LEU 28 10.89 +/- 1.97 1.941% * 1.0016% (0.82 1.0 10.00 0.02 0.02) = 0.025% T QG2 THR 10 - HB3 LEU 28 11.12 +/- 1.71 1.661% * 0.5668% (0.46 1.0 10.00 0.02 0.02) = 0.012% QD2 LEU 61 - HB3 LEU 28 6.43 +/- 1.81 18.253% * 0.0342% (0.28 1.0 1.00 0.02 27.30) = 0.008% Distance limit 3.42 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 = 6.09, residual support = 212.7: O T QD1 LEU 28 - HB2 LEU 28 2.35 +/- 0.31 100.000% *100.0000% (0.82 10.0 10.00 6.09 212.74) = 100.000% kept Distance limit 3.53 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 = 0.7, support = 5.82, residual support = 199.8: O T HB2 LEU 28 - HA LEU 28 2.76 +/- 0.29 45.573% * 93.9051% (0.73 10.0 10.00 5.98 212.74) = 93.396% kept HB2 LEU 31 - HA LEU 28 2.66 +/- 0.75 51.729% * 5.8463% (0.26 1.0 1.00 3.50 17.13) = 6.600% kept HB VAL 43 - HA LEU 28 9.46 +/- 1.62 1.798% * 0.0827% (0.64 1.0 1.00 0.02 0.02) = 0.003% HG3 GLN 56 - HA LEU 28 18.09 +/- 2.02 0.190% * 0.1024% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA LEU 28 12.32 +/- 0.89 0.508% * 0.0334% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA LEU 28 17.93 +/- 1.74 0.201% * 0.0301% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 212.7: O HB3 LEU 28 - HA LEU 28 2.77 +/- 0.18 83.542% * 99.2877% (0.78 10.0 5.98 212.74) = 99.986% kept HB3 LEU 35 - HA LEU 28 9.24 +/- 1.32 3.202% * 0.1038% (0.81 1.0 0.02 0.02) = 0.004% HB2 LYS+ 20 - HA LEU 28 11.34 +/- 1.46 1.443% * 0.0993% (0.78 1.0 0.02 0.02) = 0.002% HG3 LYS+ 58 - HA LEU 28 12.51 +/- 2.24 1.837% * 0.0739% (0.58 1.0 0.02 0.02) = 0.002% HG3 ARG+ 47 - HA LEU 28 10.38 +/- 1.35 1.921% * 0.0652% (0.51 1.0 0.02 0.14) = 0.002% HB3 LYS+ 58 - HA LEU 28 11.61 +/- 1.80 1.458% * 0.0627% (0.49 1.0 0.02 0.02) = 0.001% HG2 LYS+ 20 - HA LEU 28 11.53 +/- 1.68 1.382% * 0.0652% (0.51 1.0 0.02 0.02) = 0.001% QG2 THR 10 - HA LEU 28 10.07 +/- 1.53 2.634% * 0.0328% (0.26 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - HA LEU 28 11.41 +/- 1.89 1.969% * 0.0404% (0.32 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - HA LEU 28 33.74 +/-10.60 0.564% * 0.0652% (0.51 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 28 62.00 +/-14.01 0.047% * 0.1038% (0.81 1.0 0.02 0.02) = 0.000% Distance limit 3.31 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 = 6.0, residual support = 212.7: T QD2 LEU 28 - HA LEU 28 2.72 +/- 0.56 76.057% * 99.8062% (0.83 10.00 6.00 212.74) = 99.983% kept QD2 LEU 7 - HA LEU 28 9.36 +/- 1.90 6.256% * 0.1016% (0.84 1.00 0.02 0.02) = 0.008% QD2 LEU 61 - HA LEU 28 7.15 +/- 1.80 15.020% * 0.0347% (0.29 1.00 0.02 27.30) = 0.007% QG2 THR 10 - HA LEU 28 10.07 +/- 1.53 2.667% * 0.0575% (0.48 1.00 0.02 0.02) = 0.002% Distance limit 3.08 A violated in 0 structures by 0.11 A, kept. Peak 642 (0.51, 3.96, 58.05 ppm): 1 chemical-shift based assignment, quality = 0.843, support = 6.11, residual support = 212.7: T QD1 LEU 28 - HA LEU 28 3.64 +/- 0.30 100.000% *100.0000% (0.84 10.00 6.11 212.74) = 100.000% kept Distance limit 3.90 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 = 0.984, support = 6.06, residual support = 207.9: O T QD2 LEU 28 - QD1 LEU 28 2.06 +/- 0.06 76.123% * 90.8143% (1.00 10.0 10.00 6.11 212.74) = 97.400% kept QD2 LEU 61 - QD1 LEU 28 4.24 +/- 1.23 20.375% * 9.0440% (0.49 1.0 1.00 4.08 27.30) = 2.596% kept QD2 LEU 7 - QD1 LEU 28 9.04 +/- 1.90 2.024% * 0.0892% (0.98 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 10 - QD1 LEU 28 8.48 +/- 1.55 1.478% * 0.0524% (0.58 1.0 1.00 0.02 0.02) = 0.001% Distance limit 2.71 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 = 0.672, support = 6.19, residual support = 212.7: O HG LEU 28 - QD1 LEU 28 2.11 +/- 0.02 56.955% * 51.2966% (0.69 10.0 6.25 212.74) = 62.392% kept O HB3 LEU 28 - QD1 LEU 28 2.51 +/- 0.33 36.446% * 48.3094% (0.65 10.0 6.09 212.74) = 37.601% kept HG3 ARG+ 47 - QD1 LEU 28 7.37 +/- 1.27 1.885% * 0.0706% (0.95 1.0 0.02 0.14) = 0.003% HB3 LYS+ 58 - QD1 LEU 28 8.71 +/- 1.70 1.321% * 0.0522% (0.70 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - QD1 LEU 28 10.87 +/- 1.86 0.644% * 0.0745% (1.00 1.0 0.02 0.02) = 0.001% QG2 THR 10 - QD1 LEU 28 8.48 +/- 1.55 1.292% * 0.0195% (0.26 1.0 0.02 0.02) = 0.001% HB3 LEU 35 - QD1 LEU 28 9.77 +/- 1.63 0.889% * 0.0208% (0.28 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD1 LEU 28 11.80 +/- 1.35 0.366% * 0.0483% (0.65 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - QD1 LEU 28 28.45 +/- 8.64 0.173% * 0.0706% (0.95 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - QD1 LEU 28 51.74 +/-11.49 0.014% * 0.0208% (0.28 1.0 0.02 0.02) = 0.000% QG LYS+ 119 - QD1 LEU 28 49.53 +/-10.90 0.016% * 0.0166% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 2.95 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 = 6.09, residual support = 212.7: O T HB2 LEU 28 - QD1 LEU 28 2.35 +/- 0.31 84.211% * 99.7547% (0.97 10.0 10.00 6.09 212.74) = 99.993% kept HB VAL 43 - QD1 LEU 28 9.14 +/- 2.15 4.407% * 0.0627% (0.61 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 31 - QD1 LEU 28 5.57 +/- 0.68 8.311% * 0.0205% (0.20 1.0 1.00 0.02 17.13) = 0.002% HG3 GLN 56 - QD1 LEU 28 13.61 +/- 2.11 0.605% * 0.1031% (1.00 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 34 - QD1 LEU 28 10.57 +/- 1.18 1.137% * 0.0205% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - QD1 LEU 28 12.63 +/- 1.26 0.698% * 0.0205% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - QD1 LEU 28 13.39 +/- 1.88 0.630% * 0.0181% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 212.7: T HA LEU 28 - QD1 LEU 28 3.64 +/- 0.30 91.386% * 99.8435% (1.00 10.00 6.11 212.74) = 99.995% kept HA GLU- 36 - QD1 LEU 28 11.33 +/- 1.66 3.591% * 0.0686% (0.69 1.00 0.02 0.02) = 0.003% QA GLY 87 - QD1 LEU 28 12.29 +/- 1.68 2.909% * 0.0725% (0.73 1.00 0.02 0.02) = 0.002% QA GLY 86 - QD1 LEU 28 13.17 +/- 1.36 2.115% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.99 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 = 6.11, residual support = 212.7: O T QD1 LEU 28 - QD2 LEU 28 2.06 +/- 0.06 100.000% *100.0000% (0.99 10.0 10.00 6.11 212.74) = 100.000% kept Distance limit 2.66 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 = 0.96, support = 5.95, residual support = 211.6: O T HB2 LEU 28 - QD2 LEU 28 2.77 +/- 0.35 63.865% * 98.4410% (0.97 10.0 10.00 5.98 212.74) = 99.393% kept HB2 LEU 31 - QD2 LEU 28 4.28 +/- 1.13 28.477% * 1.3371% (0.20 1.0 1.00 1.32 17.13) = 0.602% kept HB VAL 43 - QD2 LEU 28 8.10 +/- 1.59 3.344% * 0.0619% (0.61 1.0 1.00 0.02 0.02) = 0.003% HG3 GLN 56 - QD2 LEU 28 14.00 +/- 1.53 0.682% * 0.1018% (1.00 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 34 - QD2 LEU 28 9.31 +/- 1.36 1.920% * 0.0202% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB VAL 38 - QD2 LEU 28 11.30 +/- 1.17 1.060% * 0.0202% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - QD2 LEU 28 13.81 +/- 1.17 0.651% * 0.0179% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 6.0, residual support = 212.7: T HA LEU 28 - QD2 LEU 28 2.72 +/- 0.56 94.374% * 99.7846% (0.95 10.00 6.00 212.74) = 99.995% kept HA GLU- 36 - QD2 LEU 28 10.17 +/- 1.41 2.387% * 0.0915% (0.87 1.00 0.02 0.02) = 0.002% QA GLY 87 - QD2 LEU 28 12.00 +/- 1.44 1.976% * 0.0946% (0.90 1.00 0.02 0.02) = 0.002% QA GLY 86 - QD2 LEU 28 12.76 +/- 1.19 1.263% * 0.0293% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.14 A, kept. Peak 652 (1.34, 0.80, 24.07 ppm): 12 chemical-shift based assignments, quality = 0.806, support = 6.0, residual support = 212.2: O HB3 LEU 28 - QD2 LEU 28 2.70 +/- 0.49 32.978% * 82.1256% (1.00 10.0 5.98 212.74) = 76.551% kept O HG LEU 28 - QD2 LEU 28 2.11 +/- 0.02 56.965% * 14.4147% (0.18 10.0 6.14 212.74) = 23.209% kept HG3 ARG+ 47 - QD2 LEU 28 7.00 +/- 1.55 2.728% * 2.9791% (0.80 1.0 0.90 0.14) = 0.230% kept HB3 LEU 35 - QD2 LEU 28 8.48 +/- 1.67 1.661% * 0.0687% (0.84 1.0 0.02 0.02) = 0.003% HB3 LYS+ 58 - QD2 LEU 28 8.97 +/- 1.31 0.939% * 0.0504% (0.61 1.0 0.02 0.02) = 0.001% QG2 THR 10 - QD2 LEU 28 7.85 +/- 1.35 1.895% * 0.0242% (0.29 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - QD2 LEU 28 10.64 +/- 1.25 0.527% * 0.0821% (1.00 1.0 0.02 0.02) = 0.001% HG3 LYS+ 58 - QD2 LEU 28 9.82 +/- 1.80 0.895% * 0.0401% (0.49 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - QD2 LEU 28 10.16 +/- 1.74 0.706% * 0.0466% (0.57 1.0 0.02 0.02) = 0.001% HG2 LYS+ 20 - QD2 LEU 28 10.75 +/- 1.48 0.550% * 0.0338% (0.41 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - QD2 LEU 28 27.63 +/- 8.43 0.140% * 0.0659% (0.80 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - QD2 LEU 28 51.15 +/-11.18 0.016% * 0.0687% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 2.78 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 = 6.25, residual support = 212.7: O T QD1 LEU 28 - HG LEU 28 2.11 +/- 0.02 96.812% * 99.7100% (1.00 10.0 10.00 6.25 212.74) = 99.990% kept T QD1 LEU 28 - HG3 ARG+ 47 7.37 +/- 1.27 3.188% * 0.2900% (0.29 1.0 10.00 0.02 0.14) = 0.010% Distance limit 3.60 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 = 6.14, residual support = 212.7: O HA LEU 28 - HG LEU 28 2.66 +/- 0.47 84.376% * 99.4963% (1.00 10.0 1.00 6.14 212.74) = 99.988% kept T HA LEU 28 - HG3 ARG+ 47 10.38 +/- 1.35 2.172% * 0.2893% (0.29 1.0 10.00 0.02 0.14) = 0.007% QA GLY 87 - HG3 ARG+ 47 8.27 +/- 2.21 6.725% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 36 - HG LEU 28 12.39 +/- 1.31 1.330% * 0.0724% (0.73 1.0 1.00 0.02 0.02) = 0.001% QA GLY 87 - HG LEU 28 15.02 +/- 1.95 0.675% * 0.0762% (0.76 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 36 - HG3 ARG+ 47 11.65 +/- 1.63 1.789% * 0.0211% (0.21 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HG3 ARG+ 47 9.87 +/- 1.33 2.353% * 0.0051% (0.05 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HG LEU 28 15.88 +/- 1.25 0.581% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.20 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 = 6.33, residual support = 190.4: O QD2 LEU 7 - QD1 LEU 7 1.99 +/- 0.06 76.623% * 99.1403% (0.98 10.0 1.00 6.33 190.43) = 99.981% kept T QG2 THR 10 - QD1 LEU 7 8.11 +/- 0.73 1.347% * 0.5827% (0.58 1.0 10.00 0.02 0.02) = 0.010% QD2 LEU 28 - QD1 LEU 7 7.31 +/- 1.41 2.549% * 0.1009% (1.00 1.0 1.00 0.02 0.02) = 0.003% QD2 LEU 7 - QD1 LEU 68 4.68 +/- 1.25 10.816% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.002% QD2 LEU 61 - QD1 LEU 7 9.42 +/- 1.60 2.025% * 0.0492% (0.49 1.0 1.00 0.02 0.02) = 0.001% T QG2 THR 10 - QD1 LEU 68 9.82 +/- 1.42 0.814% * 0.0888% (0.09 1.0 10.00 0.02 0.02) = 0.001% QD2 LEU 28 - QD1 LEU 68 6.13 +/- 1.09 4.337% * 0.0154% (0.15 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 61 - QD1 LEU 68 8.98 +/- 1.55 1.490% * 0.0075% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 0.974, support = 5.99, residual support = 190.4: O HG LEU 7 - QD1 LEU 7 2.10 +/- 0.01 42.073% * 51.2342% (1.00 10.0 5.70 190.43) = 51.305% kept O HB2 LEU 7 - QD1 LEU 7 2.10 +/- 0.15 42.212% * 48.4655% (0.95 10.0 6.30 190.43) = 48.692% kept HG LEU 7 - QD1 LEU 68 5.53 +/- 1.65 3.982% * 0.0078% (0.15 1.0 0.02 0.02) = 0.001% HB2 LEU 7 - QD1 LEU 68 5.87 +/- 1.56 2.774% * 0.0074% (0.14 1.0 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 7 17.27 +/- 5.14 0.367% * 0.0485% (0.95 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - QD1 LEU 7 7.70 +/- 0.85 0.955% * 0.0128% (0.25 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 7 7.89 +/- 1.43 1.202% * 0.0069% (0.14 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD1 LEU 7 8.65 +/- 1.32 0.786% * 0.0101% (0.20 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD1 LEU 7 10.98 +/- 1.21 0.328% * 0.0211% (0.41 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - QD1 LEU 7 47.28 +/-12.74 0.095% * 0.0508% (0.99 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - QD1 LEU 68 6.45 +/- 1.40 1.887% * 0.0019% (0.04 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - QD1 LEU 7 16.48 +/- 2.98 0.120% * 0.0290% (0.57 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD1 LEU 68 7.50 +/- 1.51 1.500% * 0.0015% (0.03 1.0 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 68 17.22 +/- 5.39 0.165% * 0.0074% (0.14 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - QD1 LEU 68 47.14 +/-12.75 0.130% * 0.0077% (0.15 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - QD1 LEU 68 16.93 +/- 3.84 0.220% * 0.0044% (0.09 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD1 LEU 68 11.80 +/- 1.71 0.298% * 0.0032% (0.06 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - QD1 LEU 7 50.76 +/-12.04 0.023% * 0.0372% (0.73 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 68 9.26 +/- 2.04 0.815% * 0.0011% (0.02 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - QD1 LEU 7 53.79 +/-12.48 0.017% * 0.0311% (0.61 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - QD1 LEU 68 50.68 +/-11.94 0.027% * 0.0057% (0.11 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - QD1 LEU 68 53.68 +/-12.52 0.022% * 0.0047% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 2.78 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 = 0.874, support = 5.64, residual support = 175.5: O T HB3 LEU 7 - QD1 LEU 7 2.91 +/- 0.27 44.744% * 70.3677% (0.92 10.0 10.00 6.00 190.43) = 91.124% kept T HB2 LYS+ 20 - QD1 LEU 7 5.13 +/- 0.81 10.702% * 28.3223% (0.38 1.0 10.00 1.98 23.03) = 8.773% kept T HB3 LYS+ 58 - QD1 LEU 7 7.89 +/- 1.43 2.887% * 0.5629% (0.74 1.0 10.00 0.02 0.02) = 0.047% T HB3 LEU 7 - QD1 LEU 68 6.73 +/- 1.54 5.180% * 0.1073% (0.14 1.0 10.00 0.02 0.02) = 0.016% T QG2 THR 10 - QD1 LEU 7 8.11 +/- 0.73 2.488% * 0.1888% (0.25 1.0 10.00 0.02 0.02) = 0.014% HG LEU 28 - QD1 LEU 7 8.16 +/- 1.91 3.543% * 0.0704% (0.92 1.0 1.00 0.02 0.02) = 0.007% T HB3 LYS+ 58 - QD1 LEU 68 9.26 +/- 2.04 2.253% * 0.0858% (0.11 1.0 10.00 0.02 0.02) = 0.006% T HB2 LYS+ 20 - QD1 LEU 68 7.52 +/- 1.43 3.227% * 0.0436% (0.06 1.0 10.00 0.02 0.02) = 0.004% HB2 ARG+ 74 - QD1 LEU 7 5.94 +/- 0.90 6.613% * 0.0103% (0.14 1.0 1.00 0.02 0.02) = 0.002% HG LEU 28 - QD1 LEU 68 6.87 +/- 1.58 5.475% * 0.0107% (0.14 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 28 - QD1 LEU 7 9.39 +/- 1.57 1.937% * 0.0286% (0.38 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 47 - QD1 LEU 7 11.14 +/- 1.19 0.942% * 0.0554% (0.73 1.0 1.00 0.02 0.02) = 0.002% T QG2 THR 10 - QD1 LEU 68 9.82 +/- 1.42 1.568% * 0.0288% (0.04 1.0 10.00 0.02 0.02) = 0.001% HB3 LEU 28 - QD1 LEU 68 7.30 +/- 1.57 4.234% * 0.0044% (0.06 1.0 1.00 0.02 0.02) = 0.001% QG LYS+ 109 - QD1 LEU 7 29.49 +/- 9.89 0.213% * 0.0554% (0.73 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD1 LEU 68 11.96 +/- 1.54 0.846% * 0.0084% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - QD1 LEU 68 7.82 +/- 0.79 2.665% * 0.0016% (0.02 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 109 - QD1 LEU 68 29.39 +/- 9.58 0.381% * 0.0084% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - QD1 LEU 7 50.71 +/-12.36 0.049% * 0.0342% (0.45 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - QD1 LEU 68 50.62 +/-12.28 0.056% * 0.0052% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.06 A, kept. Peak 662 (1.65, 0.79, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.988, support = 6.62, residual support = 190.4: O HG LEU 7 - QD2 LEU 7 2.10 +/- 0.01 67.104% * 50.1420% (0.99 10.0 6.49 190.43) = 71.435% kept O HB2 LEU 7 - QD2 LEU 7 2.91 +/- 0.26 27.131% * 49.5880% (0.98 10.0 6.94 190.43) = 28.563% kept QD LYS+ 99 - QD2 LEU 7 17.95 +/- 5.40 1.565% * 0.0454% (0.90 1.0 0.02 0.02) = 0.002% HB3 LYS+ 58 - QD2 LEU 7 7.50 +/- 0.97 1.772% * 0.0071% (0.14 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - QD2 LEU 7 9.70 +/- 1.01 0.745% * 0.0156% (0.31 1.0 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD2 LEU 7 12.10 +/- 1.42 0.417% * 0.0246% (0.49 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - QD2 LEU 7 10.61 +/- 1.39 0.605% * 0.0126% (0.25 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - QD2 LEU 7 47.73 +/-13.22 0.136% * 0.0488% (0.97 1.0 0.02 0.02) = 0.000% QD LYS+ 92 - QD2 LEU 7 17.37 +/- 3.44 0.195% * 0.0327% (0.65 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - QD2 LEU 7 13.78 +/- 1.38 0.273% * 0.0078% (0.15 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - QD2 LEU 7 51.18 +/-12.51 0.033% * 0.0405% (0.80 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - QD2 LEU 7 54.24 +/-12.95 0.024% * 0.0348% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.997, support = 6.47, residual support = 190.0: O HB3 LEU 7 - QD2 LEU 7 2.30 +/- 0.43 81.026% * 97.0916% (1.00 10.0 6.49 190.43) = 99.726% kept HB2 LYS+ 20 - QD2 LEU 7 6.67 +/- 0.75 8.678% * 2.4253% (0.65 1.0 0.77 23.03) = 0.267% kept HB3 LYS+ 58 - QD2 LEU 7 7.50 +/- 0.97 2.724% * 0.0680% (0.70 1.0 0.02 0.02) = 0.002% HG LEU 28 - QD2 LEU 7 9.62 +/- 2.33 1.941% * 0.0668% (0.69 1.0 0.02 0.02) = 0.002% HB3 LEU 28 - QD2 LEU 7 10.89 +/- 1.97 1.231% * 0.0629% (0.65 1.0 0.02 0.02) = 0.001% HG3 ARG+ 47 - QD2 LEU 7 12.19 +/- 1.39 0.683% * 0.0920% (0.95 1.0 0.02 0.02) = 0.001% QG2 THR 10 - QD2 LEU 7 8.97 +/- 0.69 1.654% * 0.0255% (0.26 1.0 0.02 0.02) = 0.001% HB3 LEU 35 - QD2 LEU 7 10.22 +/- 1.80 1.458% * 0.0271% (0.28 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - QD2 LEU 7 30.10 +/-10.26 0.317% * 0.0920% (0.95 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - QD2 LEU 7 53.49 +/-13.14 0.133% * 0.0271% (0.28 1.0 0.02 0.02) = 0.000% QG LYS+ 119 - QD2 LEU 7 51.15 +/-12.81 0.156% * 0.0217% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.31 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 = 6.84, residual support = 190.4: T HA LEU 7 - QD2 LEU 7 2.96 +/- 0.47 91.981% * 99.9307% (0.99 10.00 6.85 190.43) = 99.994% kept HA PHE 51 - QD2 LEU 7 7.67 +/- 1.06 8.019% * 0.0693% (0.69 1.00 0.02 0.02) = 0.006% Distance limit 3.04 A violated in 0 structures by 0.15 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 = 0.979, support = 5.29, residual support = 168.5: O T QD1 LEU 50 - HG LEU 50 2.11 +/- 0.02 74.261% * 92.7027% (0.98 10.0 10.00 5.29 168.71) = 99.861% kept QG2 THR 10 - HG LEU 50 9.90 +/- 1.25 0.870% * 6.0068% (0.78 1.0 1.00 1.63 0.12) = 0.076% T QD1 LEU 68 - HG LEU 50 6.92 +/- 1.57 3.517% * 0.6496% (0.69 1.0 10.00 0.02 0.02) = 0.033% QD1 LEU 7 - HG LEU 50 4.75 +/- 1.22 17.622% * 0.0927% (0.98 1.0 1.00 0.02 0.02) = 0.024% T QG2 ILE 9 - HG LEU 50 9.50 +/- 1.65 1.097% * 0.2919% (0.31 1.0 10.00 0.02 0.02) = 0.005% QD1 ILE 9 - HG LEU 50 9.17 +/- 2.07 1.652% * 0.0389% (0.41 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HG LEU 50 16.63 +/- 1.81 0.171% * 0.0723% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 38 - HG LEU 50 13.62 +/- 1.86 0.314% * 0.0292% (0.31 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 50 14.53 +/- 1.09 0.249% * 0.0323% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 50 15.70 +/- 1.61 0.207% * 0.0263% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HG LEU 50 44.79 +/-12.54 0.039% * 0.0574% (0.61 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.61 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 = 0.99, support = 5.71, residual support = 167.9: O T HB3 LEU 50 - HG LEU 50 2.77 +/- 0.27 89.425% * 88.4680% (0.99 10.0 10.00 5.73 168.71) = 99.551% kept QG2 THR 10 - HG LEU 50 9.90 +/- 1.25 2.384% * 7.1508% (0.98 1.0 1.00 1.63 0.12) = 0.215% kept QD2 LEU 71 - HG LEU 50 8.05 +/- 1.65 4.950% * 2.6165% (0.99 1.0 1.00 0.59 0.02) = 0.163% kept QB ALA 81 - HG LEU 50 8.99 +/- 0.95 3.242% * 1.7648% (0.57 1.0 1.00 0.70 0.02) = 0.072% Distance limit 3.19 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 = 0.999, support = 5.85, residual support = 168.6: O T HB2 LEU 50 - HG LEU 50 2.62 +/- 0.25 78.779% * 99.2768% (1.00 10.0 10.00 5.85 168.71) = 99.943% kept HB2 LYS+ 58 - HG LEU 50 5.11 +/- 0.83 14.528% * 0.2763% (0.25 1.0 1.00 0.22 33.90) = 0.051% HG2 LYS+ 32 - HG LEU 50 12.64 +/- 1.95 0.952% * 0.0973% (0.98 1.0 1.00 0.02 0.02) = 0.001% HG LEU 35 - HG LEU 50 12.01 +/- 2.71 1.289% * 0.0642% (0.65 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 32 - HG LEU 50 11.43 +/- 2.19 1.348% * 0.0602% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 35 - HG LEU 50 12.97 +/- 2.42 0.950% * 0.0642% (0.65 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 17 - HG LEU 50 13.15 +/- 2.11 0.940% * 0.0562% (0.57 1.0 1.00 0.02 0.02) = 0.001% HB VAL 82 - HG LEU 50 13.78 +/- 1.07 0.630% * 0.0602% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 46 - HG LEU 50 14.19 +/- 1.05 0.585% * 0.0445% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 5.36, residual support = 168.7: O T HA LEU 50 - HG LEU 50 2.89 +/- 0.48 94.598% * 99.9209% (0.98 10.0 10.00 5.36 168.71) = 99.998% kept HA ALA 81 - HG LEU 50 10.49 +/- 0.71 2.486% * 0.0536% (0.53 1.0 1.00 0.02 0.02) = 0.001% HA TYR 22 - HG LEU 50 10.90 +/- 1.57 2.916% * 0.0254% (0.25 1.0 1.00 0.02 0.64) = 0.001% Distance limit 3.20 A violated in 0 structures by 0.11 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 = 0.807, support = 4.98, residual support = 146.7: O T HG LEU 50 - QD1 LEU 50 2.11 +/- 0.02 29.165% * 63.2054% (0.92 10.0 10.00 5.29 168.71) = 83.912% kept T HB3 LYS+ 58 - QD1 LEU 50 2.58 +/- 0.86 25.448% * 12.9044% (0.19 1.0 10.00 3.50 33.90) = 14.948% kept T QG2 THR 10 - QD1 LEU 50 9.16 +/- 1.36 0.563% * 22.0027% (0.52 1.0 10.00 1.25 0.12) = 0.564% kept HG LEU 31 - QD1 LEU 68 4.14 +/- 2.01 12.394% * 0.5879% (0.22 1.0 1.00 0.79 0.12) = 0.332% kept HG13 ILE 79 - QD1 LEU 50 5.20 +/- 0.99 6.097% * 0.7796% (0.41 1.0 1.00 0.55 10.51) = 0.216% kept T HG LEU 50 - QD1 LEU 68 6.92 +/- 1.57 1.722% * 0.1374% (0.20 1.0 10.00 0.02 0.02) = 0.011% T HG13 ILE 79 - QD1 LEU 68 5.75 +/- 1.47 2.602% * 0.0612% (0.09 1.0 10.00 0.02 0.02) = 0.007% HG LEU 31 - QD1 LEU 50 8.47 +/- 2.03 1.149% * 0.0683% (1.00 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 31 - QD1 LEU 68 4.00 +/- 2.19 17.250% * 0.0023% (0.03 1.0 1.00 0.02 0.12) = 0.002% T QG2 THR 10 - QD1 LEU 68 9.82 +/- 1.42 0.399% * 0.0768% (0.11 1.0 10.00 0.02 0.02) = 0.001% HB3 LEU 61 - QD1 LEU 50 9.41 +/- 1.76 0.496% * 0.0497% (0.73 1.0 1.00 0.02 3.67) = 0.001% T HB3 LYS+ 58 - QD1 LEU 68 9.26 +/- 2.04 0.697% * 0.0280% (0.04 1.0 10.00 0.02 0.02) = 0.001% QB ALA 116 - QD1 LEU 50 41.17 +/-11.99 0.357% * 0.0333% (0.49 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 31 - QD1 LEU 50 9.58 +/- 1.91 0.621% * 0.0106% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - QD1 LEU 68 10.29 +/- 1.85 0.583% * 0.0108% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 LEU 50 18.52 +/- 4.38 0.215% * 0.0281% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QD1 LEU 68 17.48 +/- 5.16 0.138% * 0.0061% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - QD1 LEU 68 40.33 +/-11.36 0.104% * 0.0072% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.993, support = 5.5, residual support = 167.3: O T HB2 LEU 50 - QD1 LEU 50 2.75 +/- 0.46 39.178% * 90.2579% (1.00 10.0 10.00 5.55 168.71) = 98.970% kept HB2 LYS+ 58 - QD1 LEU 50 3.05 +/- 0.87 36.959% * 0.8440% (0.25 1.0 1.00 0.75 33.90) = 0.873% kept T HB VAL 82 - QD1 LEU 50 12.36 +/- 1.03 0.493% * 7.7068% (0.61 1.0 10.00 0.28 0.02) = 0.106% kept T HB2 LEU 50 - QD1 LEU 68 7.01 +/- 1.92 5.862% * 0.1962% (0.22 1.0 10.00 0.02 0.02) = 0.032% T HB3 MET 46 - QD1 LEU 50 12.84 +/- 0.91 0.430% * 0.4047% (0.45 1.0 10.00 0.02 0.02) = 0.005% T HB3 MET 46 - QD1 LEU 68 11.28 +/- 1.55 0.678% * 0.0879% (0.10 1.0 10.00 0.02 0.02) = 0.002% HG2 LYS+ 32 - QD1 LEU 50 11.22 +/- 1.66 0.630% * 0.0885% (0.98 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 32 - QD1 LEU 68 7.59 +/- 1.40 2.764% * 0.0192% (0.21 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 32 - QD1 LEU 50 10.21 +/- 1.92 0.887% * 0.0547% (0.61 1.0 1.00 0.02 0.02) = 0.001% HG LEU 35 - QD1 LEU 50 11.20 +/- 2.45 0.820% * 0.0584% (0.65 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 17 - QD1 LEU 50 12.12 +/- 2.06 0.861% * 0.0511% (0.57 1.0 1.00 0.02 0.02) = 0.001% HG LEU 35 - QD1 LEU 68 7.89 +/- 2.19 3.385% * 0.0127% (0.14 1.0 1.00 0.02 0.02) = 0.001% T HB VAL 82 - QD1 LEU 68 13.97 +/- 1.31 0.336% * 0.1190% (0.13 1.0 10.00 0.02 0.02) = 0.001% HB2 LEU 35 - QD1 LEU 50 11.97 +/- 2.27 0.619% * 0.0584% (0.65 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 32 - QD1 LEU 68 7.62 +/- 1.44 2.259% * 0.0119% (0.13 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 35 - QD1 LEU 68 8.52 +/- 1.68 1.722% * 0.0127% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 58 - QD1 LEU 68 9.53 +/- 2.33 1.794% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - QD1 LEU 68 14.31 +/- 1.86 0.322% * 0.0111% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.955, support = 5.34, residual support = 162.3: O T HB3 LEU 50 - QD1 LEU 50 2.37 +/- 0.30 73.356% * 52.5412% (0.97 10.0 10.00 5.48 168.71) = 95.880% kept T QG2 THR 10 - QD1 LEU 50 9.16 +/- 1.36 2.753% * 33.3813% (0.98 1.0 10.00 1.25 0.12) = 2.286% kept T QD2 LEU 71 - QD1 LEU 68 6.21 +/- 0.61 4.996% * 11.4188% (0.21 1.0 10.00 3.28 36.91) = 1.419% kept QD2 LEU 71 - QD1 LEU 50 6.34 +/- 1.30 6.581% * 2.3956% (0.97 1.0 1.00 0.91 0.02) = 0.392% kept T HB3 LEU 50 - QD1 LEU 68 7.36 +/- 1.72 5.337% * 0.1142% (0.21 1.0 10.00 0.02 0.02) = 0.015% T QG2 THR 10 - QD1 LEU 68 9.82 +/- 1.42 1.662% * 0.1165% (0.21 1.0 10.00 0.02 0.02) = 0.005% QB ALA 81 - QD1 LEU 50 8.45 +/- 1.03 2.794% * 0.0265% (0.49 1.0 1.00 0.02 0.02) = 0.002% QB ALA 81 - QD1 LEU 68 8.06 +/- 1.28 2.520% * 0.0058% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.96 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 = 0.94, support = 4.93, residual support = 158.3: T HA LEU 50 - QD1 LEU 50 3.44 +/- 0.50 47.205% * 91.3550% (1.00 10.00 5.14 168.71) = 93.708% kept T HA TYR 22 - QD1 LEU 68 3.89 +/- 1.28 40.921% * 6.9663% (0.08 10.00 1.87 4.02) = 6.194% kept HA ALA 81 - QD1 LEU 50 9.72 +/- 0.89 2.247% * 0.9999% (0.69 1.00 0.32 0.02) = 0.049% T HA TYR 22 - QD1 LEU 50 9.95 +/- 1.77 3.031% * 0.3436% (0.38 10.00 0.02 0.64) = 0.023% T HA LEU 50 - QD1 LEU 68 7.95 +/- 1.30 4.618% * 0.1985% (0.22 10.00 0.02 0.02) = 0.020% T HA ALA 81 - QD1 LEU 68 10.31 +/- 1.20 1.978% * 0.1367% (0.15 10.00 0.02 0.02) = 0.006% Distance limit 4.38 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 = 0.939, support = 6.88, residual support = 176.1: O T HB3 GLN 49 - HA GLN 49 2.69 +/- 0.27 55.265% * 85.5867% (0.95 10.0 10.00 6.98 179.95) = 97.744% kept HG2 ARG+ 47 - HA GLN 49 5.85 +/- 1.78 12.213% * 4.4882% (0.44 1.0 1.00 2.26 3.26) = 1.133% kept HB3 LYS+ 58 - HA GLN 49 6.06 +/- 0.98 6.302% * 5.0332% (0.34 1.0 1.00 3.30 0.02) = 0.655% kept HB2 LEU 57 - HA GLN 49 5.86 +/- 0.81 7.302% * 2.0171% (0.60 1.0 1.00 0.75 44.02) = 0.304% kept QD LYS+ 58 - HA GLN 49 7.50 +/- 0.74 3.174% * 2.3121% (0.41 1.0 1.00 1.27 0.02) = 0.152% kept T HB3 GLN 49 - HA ASN 12 9.89 +/- 1.69 1.739% * 0.1694% (0.19 1.0 10.00 0.02 0.02) = 0.006% QD LYS+ 66 - HA GLN 49 10.40 +/- 1.86 1.251% * 0.0869% (0.97 1.0 1.00 0.02 0.02) = 0.002% HG2 ARG+ 47 - HA ASN 12 8.08 +/- 1.95 6.495% * 0.0079% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB VAL 73 - HA GLN 49 9.16 +/- 0.98 1.718% * 0.0247% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 37 - HA GLN 49 18.60 +/- 1.66 0.215% * 0.0856% (0.95 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA GLN 49 14.34 +/- 2.24 0.510% * 0.0221% (0.25 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA GLN 49 14.69 +/- 1.59 0.394% * 0.0221% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HA ASN 12 15.34 +/- 2.57 0.422% * 0.0169% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 57 - HA ASN 12 13.87 +/- 2.51 0.636% * 0.0106% (0.12 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLN 49 15.05 +/- 1.95 0.434% * 0.0137% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA ASN 12 19.22 +/- 1.92 0.169% * 0.0172% (0.19 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA GLN 49 48.83 +/-12.21 0.056% * 0.0467% (0.52 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA ASN 12 17.27 +/- 1.44 0.244% * 0.0072% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASN 12 16.82 +/- 1.18 0.260% * 0.0060% (0.07 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASN 12 16.17 +/- 3.27 0.357% * 0.0044% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ASN 12 16.24 +/- 2.43 0.315% * 0.0044% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA ASN 12 18.28 +/- 1.54 0.204% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ASN 12 16.38 +/- 2.45 0.305% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA ASN 12 46.97 +/- 9.44 0.018% * 0.0092% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.35 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 = 0.929, support = 6.64, residual support = 178.8: O T HG3 GLN 49 - HA GLN 49 2.98 +/- 0.55 49.526% * 96.6657% (0.93 10.0 10.00 6.68 179.95) = 99.325% kept HG3 GLU- 60 - HA GLN 49 4.94 +/- 0.95 17.398% * 1.6864% (0.44 1.0 1.00 0.74 6.98) = 0.609% kept HB ILE 79 - HA GLN 49 7.66 +/- 0.51 3.536% * 0.5962% (0.79 1.0 1.00 0.15 3.82) = 0.044% T HG3 GLN 49 - HA ASN 12 10.49 +/- 2.01 2.077% * 0.1913% (0.18 1.0 10.00 0.02 0.02) = 0.008% T HB ILE 79 - HA ASN 12 12.22 +/- 1.03 0.815% * 0.1619% (0.16 1.0 10.00 0.02 0.02) = 0.003% QB MET 18 - HA GLN 49 12.25 +/- 1.46 0.904% * 0.0943% (0.91 1.0 1.00 0.02 0.02) = 0.002% QG MET 96 - HA GLN 49 17.66 +/- 3.55 0.552% * 0.1022% (0.99 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HA GLN 49 10.02 +/- 1.17 1.676% * 0.0284% (0.27 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HA ASN 12 7.22 +/- 2.26 8.195% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.001% QB MET 18 - HA ASN 12 10.20 +/- 1.61 2.128% * 0.0187% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB2 GLN 56 - HA GLN 49 10.09 +/- 0.76 1.799% * 0.0202% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB VAL 97 - HA GLN 49 18.95 +/- 4.18 0.359% * 0.1013% (0.98 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - HA GLN 49 18.37 +/- 4.09 0.404% * 0.0818% (0.79 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - HA ASN 12 16.82 +/- 4.08 1.555% * 0.0202% (0.20 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - HA ASN 12 16.02 +/- 4.88 1.857% * 0.0162% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 31 - HA GLN 49 10.48 +/- 1.13 1.571% * 0.0179% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - HA GLN 49 13.75 +/- 1.54 0.730% * 0.0228% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA ASN 12 17.19 +/- 3.41 0.796% * 0.0200% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA ASN 12 12.43 +/- 2.25 1.062% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA GLN 49 51.73 +/-13.53 0.105% * 0.0886% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA GLN 49 15.28 +/- 1.34 0.450% * 0.0179% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA ASN 12 12.92 +/- 3.43 1.077% * 0.0035% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA ASN 12 17.52 +/- 3.29 0.627% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ASN 12 16.04 +/- 2.17 0.396% * 0.0045% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASN 12 16.29 +/- 1.87 0.380% * 0.0035% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA ASN 12 49.62 +/-10.13 0.026% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 5.25 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 = 6.69, residual support = 179.9: O T HG2 GLN 49 - HA GLN 49 2.86 +/- 0.56 71.899% * 99.4544% (0.97 10.0 10.00 6.69 179.95) = 99.982% kept T HG2 GLN 49 - HA ASN 12 10.60 +/- 1.66 2.933% * 0.1968% (0.19 1.0 10.00 0.02 0.02) = 0.008% HG2 MET 46 - HA ASN 12 6.90 +/- 2.31 16.990% * 0.0146% (0.14 1.0 1.00 0.02 0.02) = 0.003% HG2 MET 46 - HA GLN 49 9.24 +/- 1.09 2.896% * 0.0737% (0.72 1.0 1.00 0.02 0.02) = 0.003% QG GLU- 94 - HA GLN 49 15.15 +/- 4.44 1.289% * 0.0910% (0.88 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 23 - HA GLN 49 16.22 +/- 1.47 0.515% * 0.0847% (0.82 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 36 - HA GLN 49 15.56 +/- 2.28 0.746% * 0.0417% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA ASN 12 12.86 +/- 3.26 1.775% * 0.0083% (0.08 1.0 1.00 0.02 0.87) = 0.000% QG GLU- 94 - HA ASN 12 14.73 +/- 2.21 0.733% * 0.0180% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - HA ASN 12 21.46 +/- 1.88 0.223% * 0.0168% (0.16 1.0 1.00 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 = 7.68, residual support = 232.8: O T HG2 GLN 56 - HA GLN 56 3.51 +/- 0.56 100.000% *100.0000% (0.83 10.0 10.00 7.68 232.83) = 100.000% kept Distance limit 4.11 A violated in 0 structures by 0.01 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 = 0.77, support = 5.9, residual support = 232.8: O T HB2 GLN 56 - HB3 GLN 56 1.75 +/- 0.00 76.548% * 72.2602% (0.82 10.0 10.00 5.72 232.83) = 89.870% kept O T HG3 GLN 56 - HB3 GLN 56 2.70 +/- 0.25 22.684% * 27.4841% (0.31 10.0 10.00 7.44 232.83) = 10.129% kept HG3 GLN 49 - HB3 GLN 56 10.17 +/- 1.69 0.535% * 0.0124% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 GLN 56 18.98 +/- 1.54 0.065% * 0.0744% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 GLN 56 21.71 +/- 2.00 0.044% * 0.0744% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HB3 GLN 56 23.36 +/- 1.95 0.035% * 0.0744% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 28 - HB3 GLN 56 17.72 +/- 2.40 0.091% * 0.0201% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.52 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 = 5.72, residual support = 232.8: O T HB3 GLN 56 - HB2 GLN 56 1.75 +/- 0.00 97.895% * 99.6067% (0.91 10.0 10.00 5.72 232.83) = 99.998% kept QB GLU- 94 - HB2 GLN 56 19.55 +/- 6.40 1.170% * 0.0970% (0.88 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 66 - HB2 GLN 56 18.43 +/- 4.65 0.184% * 0.0901% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 56 14.10 +/- 3.40 0.414% * 0.0343% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HB2 GLN 56 20.19 +/- 2.80 0.083% * 0.0650% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HB2 GLN 56 23.75 +/- 1.13 0.040% * 0.0690% (0.63 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - HB2 GLN 56 25.59 +/- 7.64 0.151% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HB2 GLN 56 21.00 +/- 1.80 0.062% * 0.0224% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 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 = 6.05, residual support = 232.8: O HG2 GLN 56 - HB2 GLN 56 2.74 +/- 0.21 99.633% * 99.9860% (0.88 10.0 6.05 232.83) = 100.000% kept HG2 GLU- 19 - HB2 GLN 56 19.29 +/- 2.50 0.367% * 0.0140% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.15 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 = 6.97, residual support = 232.8: O T HG2 GLN 56 - HB3 GLN 56 2.62 +/- 0.34 99.687% * 99.9860% (0.88 10.0 10.00 6.97 232.83) = 100.000% kept HG2 GLU- 19 - HB3 GLN 56 19.12 +/- 2.57 0.313% * 0.0140% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.905, support = 7.09, residual support = 231.8: O T HA GLN 56 - HB3 GLN 56 2.84 +/- 0.24 78.721% * 93.2690% (0.91 10.0 10.00 7.12 232.83) = 99.551% kept HA LYS+ 58 - HB3 GLN 56 5.93 +/- 0.79 11.517% * 2.0208% (0.23 1.0 1.00 1.72 1.77) = 0.316% kept HA1 GLY 59 - HB3 GLN 56 9.90 +/- 0.76 2.177% * 4.3287% (0.90 1.0 1.00 0.94 0.12) = 0.128% kept HA SER 113 - HB3 GLN 56 52.78 +/-17.15 4.561% * 0.0571% (0.56 1.0 1.00 0.02 0.02) = 0.004% HA ASP- 70 - HB3 GLN 56 15.59 +/- 2.85 0.660% * 0.0683% (0.66 1.0 1.00 0.02 0.02) = 0.001% HA SER 103 - HB3 GLN 56 31.05 +/-10.26 0.724% * 0.0458% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 GLN 56 45.10 +/-15.36 0.866% * 0.0353% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - HB3 GLN 56 38.68 +/-13.45 0.488% * 0.0422% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB3 GLN 56 24.81 +/- 1.99 0.135% * 0.0719% (0.70 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB3 GLN 56 23.48 +/- 1.36 0.150% * 0.0609% (0.59 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 6.29, residual support = 232.5: O T HA GLN 56 - HB2 GLN 56 2.40 +/- 0.12 88.759% * 97.5859% (0.91 10.0 10.00 6.29 232.83) = 99.861% kept HA LYS+ 58 - HB2 GLN 56 6.32 +/- 0.57 6.113% * 1.9184% (0.23 1.0 1.00 1.56 1.77) = 0.135% kept HA1 GLY 59 - HB2 GLN 56 9.88 +/- 0.65 1.411% * 0.0965% (0.90 1.0 1.00 0.02 0.12) = 0.002% HA SER 113 - HB2 GLN 56 52.36 +/-16.81 1.561% * 0.0597% (0.56 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 110 - HB2 GLN 56 44.57 +/-15.35 0.931% * 0.0370% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HB2 GLN 56 16.24 +/- 3.06 0.430% * 0.0715% (0.66 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - HB2 GLN 56 38.20 +/-13.28 0.346% * 0.0441% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - HB2 GLN 56 30.58 +/-10.00 0.250% * 0.0479% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB2 GLN 56 24.31 +/- 2.05 0.097% * 0.0752% (0.70 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB2 GLN 56 23.50 +/- 1.44 0.102% * 0.0637% (0.59 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.64 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 = 7.53, residual support = 232.8: O T HG3 GLN 56 - HG2 GLN 56 1.75 +/- 0.00 99.655% * 99.7953% (0.92 10.0 10.00 7.53 232.83) = 100.000% kept HB2 LEU 28 - HG2 GLN 56 18.16 +/- 2.80 0.124% * 0.1005% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG2 GLN 56 22.23 +/- 1.98 0.053% * 0.0490% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 34 - HG2 GLN 56 23.77 +/- 2.17 0.045% * 0.0280% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 GLN 56 19.52 +/- 1.97 0.082% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HG2 GLN 56 23.92 +/- 1.67 0.041% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 6.97, residual support = 232.8: O T HB3 GLN 56 - HG2 GLN 56 2.62 +/- 0.34 87.721% * 99.6375% (0.92 10.0 10.00 6.97 232.83) = 99.989% kept QB GLU- 94 - HG2 GLN 56 20.07 +/- 6.97 8.780% * 0.0896% (0.83 1.0 1.00 0.02 0.02) = 0.009% HB2 LEU 71 - HG2 GLN 56 14.13 +/- 3.85 2.044% * 0.0448% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 66 - HG2 GLN 56 18.45 +/- 4.87 0.865% * 0.0800% (0.74 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 19 - HG2 GLN 56 20.72 +/- 2.64 0.234% * 0.0763% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG2 GLN 56 24.38 +/- 1.74 0.129% * 0.0565% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HG2 GLN 56 20.67 +/- 1.98 0.226% * 0.0154% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.05 A, kept. Peak 695 (1.92, 2.09, 34.43 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 7.44, residual support = 232.8: O T HB3 GLN 56 - HG3 GLN 56 2.70 +/- 0.25 82.414% * 99.6375% (0.92 10.0 10.00 7.44 232.83) = 99.983% kept QB GLU- 94 - HG3 GLN 56 19.86 +/- 7.27 13.643% * 0.0896% (0.83 1.0 1.00 0.02 0.02) = 0.015% HB2 LEU 71 - HG3 GLN 56 13.74 +/- 3.93 2.584% * 0.0448% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 66 - HG3 GLN 56 18.30 +/- 4.75 0.732% * 0.0800% (0.74 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 19 - HG3 GLN 56 20.24 +/- 2.43 0.253% * 0.0763% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HG3 GLN 56 24.02 +/- 1.67 0.136% * 0.0565% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HG3 GLN 56 20.23 +/- 2.12 0.238% * 0.0154% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.05 A, kept. Peak 696 (2.31, 2.09, 34.43 ppm): 1 chemical-shift based assignment, quality = 0.907, support = 7.53, residual support = 232.8: O T HG2 GLN 56 - HG3 GLN 56 1.75 +/- 0.00 100.000% *100.0000% (0.91 10.0 10.00 7.53 232.83) = 100.000% kept Distance limit 2.42 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 = 0.911, support = 7.76, residual support = 230.2: O T HA GLN 56 - HG3 GLN 56 3.28 +/- 0.49 61.875% * 92.8695% (0.92 10.0 10.00 7.83 232.83) = 98.874% kept HA LYS+ 58 - HG3 GLN 56 5.81 +/- 1.34 20.809% * 2.4404% (0.23 1.0 1.00 2.09 1.77) = 0.874% kept HA1 GLY 59 - HG3 GLN 56 9.81 +/- 1.52 3.216% * 4.3102% (0.91 1.0 1.00 0.94 0.12) = 0.239% kept HA SER 113 - HG3 GLN 56 52.49 +/-17.63 10.590% * 0.0568% (0.56 1.0 1.00 0.02 0.02) = 0.010% HA ASP- 70 - HG3 GLN 56 15.59 +/- 3.00 1.014% * 0.0680% (0.67 1.0 1.00 0.02 0.02) = 0.001% HA SER 103 - HG3 GLN 56 31.04 +/-10.32 0.841% * 0.0456% (0.45 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 110 - HG3 GLN 56 44.81 +/-15.76 0.935% * 0.0352% (0.35 1.0 1.00 0.02 0.02) = 0.001% HA TYR 107 - HG3 GLN 56 38.57 +/-13.60 0.358% * 0.0420% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HG3 GLN 56 23.67 +/- 2.05 0.204% * 0.0606% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HG3 GLN 56 25.04 +/- 2.41 0.158% * 0.0716% (0.71 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.01 A, kept. Peak 698 (4.40, 2.31, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.91, support = 7.6, residual support = 229.8: O T HA GLN 56 - HG2 GLN 56 3.51 +/- 0.56 57.500% * 92.8651% (0.92 10.0 10.00 7.68 232.83) = 98.695% kept HA LYS+ 58 - HG2 GLN 56 6.17 +/- 1.53 22.289% * 2.4451% (0.23 1.0 1.00 2.09 1.77) = 1.007% kept HA1 GLY 59 - HG2 GLN 56 10.12 +/- 1.67 3.515% * 4.3100% (0.91 1.0 1.00 0.94 0.12) = 0.280% kept HA SER 113 - HG2 GLN 56 52.62 +/-17.59 13.546% * 0.0568% (0.56 1.0 1.00 0.02 0.02) = 0.014% HA ASP- 70 - HG2 GLN 56 15.88 +/- 3.11 1.284% * 0.0680% (0.67 1.0 1.00 0.02 0.02) = 0.002% HA ARG+ 110 - HG2 GLN 56 45.01 +/-15.55 0.693% * 0.0352% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - HG2 GLN 56 31.27 +/- 9.91 0.412% * 0.0456% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HG2 GLN 56 24.02 +/- 2.22 0.240% * 0.0606% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - HG2 GLN 56 38.81 +/-13.26 0.335% * 0.0420% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HG2 GLN 56 25.35 +/- 2.25 0.185% * 0.0716% (0.71 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.09 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 = 4.52, residual support = 159.0: O T HB3 ASN 12 - HA ASN 12 2.70 +/- 0.28 98.529% * 99.8025% (0.99 10.0 10.00 4.52 159.05) = 99.997% kept T HB3 ASN 12 - HA GLN 49 11.79 +/- 1.89 1.471% * 0.1975% (0.20 1.0 10.00 0.02 0.02) = 0.003% 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 = 0.978, support = 4.47, residual support = 157.6: O T HB2 ASN 12 - HA ASN 12 2.76 +/- 0.26 74.444% * 88.8390% (0.99 10.0 10.00 4.50 159.05) = 99.077% kept T HD2 ARG+ 47 - HA GLN 49 7.74 +/- 1.58 5.784% * 10.3707% (0.18 1.0 10.00 1.28 3.26) = 0.899% kept HD2 ARG+ 47 - HA ASN 12 8.37 +/- 2.21 12.695% * 0.0820% (0.91 1.0 1.00 0.02 0.02) = 0.016% HB2 PHE 91 - HA ASN 12 9.85 +/- 2.29 3.099% * 0.0840% (0.93 1.0 1.00 0.02 0.02) = 0.004% T HB2 ASN 12 - HA GLN 49 12.55 +/- 1.79 1.046% * 0.1758% (0.20 1.0 10.00 0.02 0.02) = 0.003% T HB2 TYR 107 - HA ASN 12 31.06 +/- 7.83 0.128% * 0.3030% (0.34 1.0 10.00 0.02 0.02) = 0.001% HB2 PHE 91 - HA GLN 49 13.20 +/- 3.46 1.635% * 0.0166% (0.18 1.0 1.00 0.02 0.74) = 0.000% HE2 LYS+ 34 - HA ASN 12 17.39 +/- 2.24 0.374% * 0.0575% (0.64 1.0 1.00 0.02 0.02) = 0.000% T HB2 TYR 107 - HA GLN 49 33.27 +/- 9.63 0.306% * 0.0600% (0.07 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA GLN 49 16.25 +/- 2.23 0.489% * 0.0114% (0.13 1.0 1.00 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 = 0.695, support = 3.79, residual support = 82.1: O T QB ASN 29 - HA ASN 29 2.30 +/- 0.12 43.870% * 69.5698% (0.78 10.0 10.00 3.81 90.21) = 83.747% kept O T HB3 ASP- 75 - HA ASP- 75 2.82 +/- 0.29 25.659% * 20.9672% (0.24 10.0 10.00 3.74 42.21) = 14.763% kept HB3 ASP- 6 - HA ASP- 75 5.23 +/- 0.77 4.686% * 4.4468% (0.28 1.0 1.00 3.57 13.25) = 0.572% kept HE3 LYS+ 32 - HA ASN 29 4.47 +/- 1.04 8.641% * 2.2338% (0.22 1.0 1.00 2.31 8.16) = 0.530% kept HB3 TYR 5 - HA ASP- 75 3.89 +/- 0.43 10.657% * 1.3098% (0.12 1.0 1.00 2.54 59.41) = 0.383% kept T HB3 ASP- 75 - HA ASN 29 19.69 +/- 1.61 0.073% * 0.5811% (0.65 1.0 10.00 0.02 0.02) = 0.001% HB3 ASP- 93 - HA ASN 29 17.42 +/- 7.26 0.857% * 0.0394% (0.44 1.0 1.00 0.02 0.02) = 0.001% T QB ASN 29 - HA ASP- 75 16.84 +/- 1.33 0.122% * 0.2510% (0.28 1.0 10.00 0.02 0.02) = 0.001% T HB3 ASP- 75 - HA ASP- 55 14.01 +/- 1.24 0.209% * 0.0967% (0.11 1.0 10.00 0.02 0.02) = 0.001% QE LYS+ 99 - HA ASN 29 18.40 +/- 5.83 0.199% * 0.0694% (0.78 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 75 23.99 +/- 7.41 0.394% * 0.0250% (0.28 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 75 25.37 +/- 8.88 1.151% * 0.0077% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASN 29 14.88 +/- 1.99 0.198% * 0.0450% (0.51 1.0 1.00 0.02 0.02) = 0.000% T QB ASN 29 - HA ASP- 55 20.72 +/- 1.86 0.067% * 0.1158% (0.13 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASN 29 12.63 +/- 0.68 0.282% * 0.0237% (0.27 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ASN 29 20.08 +/- 5.89 0.280% * 0.0215% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASN 29 14.20 +/- 1.51 0.206% * 0.0286% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASN 29 18.99 +/- 1.60 0.084% * 0.0690% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 55 9.85 +/- 1.60 0.739% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HA ASP- 75 13.78 +/- 0.66 0.208% * 0.0162% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 55 15.14 +/- 1.87 0.184% * 0.0115% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 75 14.18 +/- 1.00 0.195% * 0.0086% (0.10 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 55 24.50 +/- 6.57 0.121% * 0.0116% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 55 23.61 +/- 6.22 0.196% * 0.0066% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASP- 55 14.52 +/- 1.28 0.190% * 0.0048% (0.05 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 55 26.30 +/- 8.27 0.196% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 75 18.30 +/- 1.87 0.097% * 0.0070% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA ASP- 75 24.93 +/- 5.16 0.048% * 0.0142% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 55 18.09 +/- 2.63 0.117% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 55 21.14 +/- 2.91 0.072% * 0.0032% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.94, support = 3.8, residual support = 89.7: O T HA ASN 29 - QB ASN 29 2.30 +/- 0.12 83.191% * 89.8779% (0.94 10.0 10.00 3.81 90.21) = 99.125% kept HA ALA 65 - QB ASN 29 5.59 +/- 0.82 7.396% * 8.8273% (0.69 1.0 1.00 2.68 36.83) = 0.866% kept HA SER 95 - QB ASN 29 16.44 +/- 7.55 4.287% * 0.0441% (0.46 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 66 - QB ASN 29 8.80 +/- 0.97 1.914% * 0.0907% (0.95 1.0 1.00 0.02 0.02) = 0.002% T HA ASP- 75 - QB ASN 29 16.84 +/- 1.33 0.236% * 0.6229% (0.65 1.0 10.00 0.02 0.02) = 0.002% HB2 SER 67 - QB ASN 29 10.65 +/- 1.50 2.295% * 0.0407% (0.43 1.0 1.00 0.02 0.02) = 0.001% T HA ASP- 55 - QB ASN 29 20.72 +/- 1.86 0.131% * 0.4065% (0.43 1.0 10.00 0.02 0.02) = 0.001% HA LYS+ 69 - QB ASN 29 13.12 +/- 1.20 0.550% * 0.0899% (0.94 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.32 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 = 54.9: O HA ASN 88 - QB ASN 88 2.28 +/- 0.12 96.709% * 99.2387% (0.41 10.0 4.00 54.95) = 99.997% kept HA MET 18 - QB ASN 88 15.42 +/- 2.77 0.489% * 0.2414% (0.99 1.0 0.02 0.02) = 0.001% HA ARG+ 47 - QB ASN 88 10.08 +/- 1.41 1.468% * 0.0478% (0.20 1.0 0.02 0.02) = 0.001% HA LEU 61 - QB ASN 88 14.37 +/- 2.75 0.620% * 0.0906% (0.37 1.0 0.02 0.02) = 0.001% HA SER 27 - QB ASN 88 19.84 +/- 1.82 0.169% * 0.2165% (0.89 1.0 0.02 0.02) = 0.000% HA ASP- 63 - QB ASN 88 17.26 +/- 2.95 0.419% * 0.0745% (0.31 1.0 0.02 0.02) = 0.000% HA SER 67 - QB ASN 88 21.67 +/- 2.00 0.127% * 0.0906% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 3.23 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 = 5.28, residual support = 179.6: O T HB2 GLN 49 - HB3 GLN 49 1.75 +/- 0.00 84.928% * 97.2404% (0.26 10.0 10.00 5.29 179.95) = 99.792% kept HB VAL 84 - HB2 ARG+ 47 4.88 +/- 1.27 7.199% * 2.3477% (0.11 1.0 1.00 1.10 25.58) = 0.204% kept HB2 GLN 49 - HB2 ARG+ 47 6.12 +/- 1.16 2.928% * 0.0429% (0.11 1.0 1.00 0.02 3.26) = 0.002% HB VAL 84 - HB3 GLN 49 9.99 +/- 0.93 0.501% * 0.0966% (0.26 1.0 1.00 0.02 0.02) = 0.001% HG2 MET 46 - HB2 ARG+ 47 6.12 +/- 1.12 2.801% * 0.0107% (0.03 1.0 1.00 0.02 78.50) = 0.000% HB3 TYR 22 - HB3 GLN 49 12.37 +/- 0.96 0.263% * 0.0941% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 46 - HB3 GLN 49 8.61 +/- 1.42 0.916% * 0.0243% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 19 - HB3 GLN 49 15.05 +/- 1.66 0.165% * 0.0708% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 22 - HB2 ARG+ 47 14.03 +/- 1.57 0.200% * 0.0415% (0.11 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 19 - HB2 ARG+ 47 17.35 +/- 1.54 0.099% * 0.0312% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.259, support = 7.15, residual support = 178.4: O T HG3 GLN 49 - HB3 GLN 49 2.78 +/- 0.26 41.507% * 92.1111% (0.26 10.0 10.00 7.20 179.95) = 99.101% kept HG3 GLU- 60 - HB3 GLN 49 5.68 +/- 1.53 7.098% * 3.1235% (0.07 1.0 1.00 2.44 6.98) = 0.575% kept HB ILE 79 - HB3 GLN 49 7.75 +/- 0.94 2.219% * 3.9034% (0.16 1.0 1.00 1.40 3.82) = 0.225% kept HG3 GLU- 60 - HB2 ARG+ 47 5.20 +/- 2.57 22.599% * 0.1314% (0.03 1.0 1.00 0.23 0.18) = 0.077% HG3 GLN 49 - HB2 ARG+ 47 5.63 +/- 1.66 13.386% * 0.0406% (0.11 1.0 1.00 0.02 3.26) = 0.014% QB MET 18 - HB3 GLN 49 11.34 +/- 1.78 1.059% * 0.0704% (0.20 1.0 1.00 0.02 0.02) = 0.002% HB2 GLN 56 - HB3 GLN 49 9.88 +/- 1.49 1.097% * 0.0314% (0.09 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - HB2 ARG+ 47 15.97 +/- 3.83 0.845% * 0.0384% (0.11 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - HB3 GLN 49 17.66 +/- 3.14 0.273% * 0.0871% (0.25 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HB2 ARG+ 47 6.49 +/- 0.65 3.633% * 0.0063% (0.02 1.0 1.00 0.02 78.50) = 0.001% QB MET 18 - HB2 ARG+ 47 12.40 +/- 2.07 0.690% * 0.0310% (0.09 1.0 1.00 0.02 0.02) = 0.001% HB ILE 79 - HB2 ARG+ 47 10.37 +/- 1.05 0.821% * 0.0246% (0.07 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HB3 GLN 49 9.50 +/- 1.17 1.257% * 0.0142% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HB3 GLN 49 18.77 +/- 3.59 0.207% * 0.0826% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 GLN 49 12.01 +/- 1.14 0.547% * 0.0284% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HB2 ARG+ 47 16.79 +/- 4.35 0.414% * 0.0364% (0.10 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HB3 GLN 49 18.14 +/- 4.12 0.232% * 0.0559% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HB3 GLN 49 15.05 +/- 1.75 0.348% * 0.0284% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ARG+ 47 11.42 +/- 1.48 0.711% * 0.0125% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HB2 ARG+ 47 16.27 +/- 4.02 0.333% * 0.0246% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HB2 ARG+ 47 13.82 +/- 1.20 0.376% * 0.0125% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HB2 ARG+ 47 14.80 +/- 1.59 0.292% * 0.0139% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HB3 GLN 49 51.79 +/-13.17 0.032% * 0.0633% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HB2 ARG+ 47 50.05 +/-12.18 0.027% * 0.0279% (0.08 1.0 1.00 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 = 0.428, support = 5.23, residual support = 179.4: O HG3 GLN 49 - HB2 GLN 49 2.66 +/- 0.31 73.892% * 95.2889% (0.43 10.0 5.24 179.95) = 99.697% kept HB ILE 79 - HB2 GLN 49 7.31 +/- 0.80 4.926% * 4.2171% (0.24 1.0 1.56 3.82) = 0.294% kept HG3 GLU- 60 - HB2 GLN 49 6.21 +/- 1.39 12.774% * 0.0238% (0.11 1.0 0.02 6.98) = 0.004% QB MET 18 - HB2 GLN 49 10.98 +/- 1.45 1.551% * 0.0693% (0.31 1.0 0.02 0.02) = 0.002% HB2 GLN 56 - HB2 GLN 49 9.64 +/- 1.18 1.793% * 0.0358% (0.16 1.0 0.02 0.02) = 0.001% QG MET 96 - HB2 GLN 49 17.74 +/- 2.97 0.378% * 0.0882% (0.40 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 GLN 49 12.04 +/- 1.14 1.017% * 0.0326% (0.15 1.0 0.02 0.02) = 0.000% HB VAL 97 - HB2 GLN 49 18.80 +/- 3.72 0.363% * 0.0828% (0.37 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HB2 GLN 49 9.71 +/- 1.12 2.251% * 0.0129% (0.06 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HB2 GLN 49 18.16 +/- 4.43 0.530% * 0.0541% (0.24 1.0 0.02 0.02) = 0.000% HB VAL 38 - HB2 GLN 49 14.95 +/- 1.58 0.493% * 0.0326% (0.15 1.0 0.02 0.02) = 0.000% HB VAL 114 - HB2 GLN 49 51.66 +/-13.01 0.031% * 0.0618% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.11 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 = 0.414, support = 5.28, residual support = 179.7: O T HB3 GLN 49 - HB2 GLN 49 1.75 +/- 0.00 82.362% * 97.3524% (0.41 10.0 10.00 5.29 179.95) = 99.805% kept HB2 LEU 57 - HB2 GLN 49 5.42 +/- 1.27 6.613% * 1.5746% (0.26 1.0 1.00 0.51 44.02) = 0.130% kept HG2 ARG+ 47 - HB2 GLN 49 5.56 +/- 1.52 7.853% * 0.6537% (0.19 1.0 1.00 0.29 3.26) = 0.064% HB3 LYS+ 58 - HB2 GLN 49 7.39 +/- 0.81 1.248% * 0.0347% (0.15 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 58 - HB2 GLN 49 8.92 +/- 0.75 0.680% * 0.0415% (0.18 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 GLN 49 12.68 +/- 1.84 0.277% * 0.0989% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HB2 GLN 49 10.78 +/- 1.19 0.434% * 0.0280% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HB2 GLN 49 18.56 +/- 1.34 0.074% * 0.0974% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 GLN 49 15.02 +/- 2.27 0.172% * 0.0252% (0.11 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 GLN 49 15.82 +/- 1.83 0.126% * 0.0252% (0.11 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 GLN 49 15.64 +/- 1.81 0.142% * 0.0156% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 GLN 49 48.79 +/-11.71 0.019% * 0.0531% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.718, support = 6.93, residual support = 197.5: O HG3 ARG+ 47 - HA ARG+ 47 3.36 +/- 0.66 34.773% * 87.1307% (0.74 10.0 6.97 204.45) = 95.872% kept QG2 THR 10 - HA ARG+ 47 5.39 +/- 1.08 13.309% * 8.4305% (0.21 1.0 6.94 40.62) = 3.550% kept HB2 LYS+ 20 - HA MET 18 6.79 +/- 0.74 5.228% * 1.0111% (0.13 1.0 1.30 10.22) = 0.167% kept QG2 THR 10 - HA ASP- 15 6.59 +/- 2.05 10.490% * 0.4572% (0.08 1.0 0.99 0.02) = 0.152% kept HB3 LEU 28 - HA ARG+ 47 8.73 +/- 1.51 3.041% * 1.2742% (0.67 1.0 0.32 0.14) = 0.123% kept HG LEU 28 - HA ARG+ 47 7.29 +/- 1.47 5.212% * 0.4401% (0.31 1.0 0.24 0.14) = 0.073% QG2 THR 10 - HA MET 18 8.68 +/- 1.55 2.948% * 0.4789% (0.04 1.0 1.99 25.86) = 0.045% HB2 LYS+ 20 - HA ARG+ 47 12.50 +/- 1.93 1.328% * 0.0788% (0.67 1.0 0.02 0.02) = 0.003% HB3 LEU 35 - HA ARG+ 47 9.32 +/- 1.63 2.121% * 0.0463% (0.39 1.0 0.02 0.02) = 0.003% HB3 LEU 7 - HA ARG+ 47 12.75 +/- 1.30 0.836% * 0.0763% (0.65 1.0 0.02 0.02) = 0.002% HB3 LYS+ 58 - HA ARG+ 47 12.45 +/- 1.02 0.805% * 0.0579% (0.49 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - HA MET 18 8.85 +/- 0.99 2.717% * 0.0151% (0.13 1.0 0.02 0.02) = 0.001% HG3 ARG+ 47 - HA ASP- 15 12.80 +/- 2.52 1.204% * 0.0333% (0.28 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - HA ARG+ 47 32.31 +/- 9.77 0.312% * 0.0871% (0.74 1.0 0.02 0.02) = 0.001% HG2 LYS+ 20 - HA ARG+ 47 12.15 +/- 2.27 1.467% * 0.0154% (0.13 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - HA ASP- 15 13.53 +/- 1.69 0.640% * 0.0301% (0.26 1.0 0.02 0.02) = 0.001% HG2 LYS+ 20 - HA MET 18 6.89 +/- 1.19 5.715% * 0.0030% (0.03 1.0 0.02 10.22) = 0.001% HB3 LEU 35 - HA ASP- 15 13.71 +/- 4.30 0.975% * 0.0177% (0.15 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - HA ASP- 15 14.06 +/- 1.99 0.579% * 0.0291% (0.25 1.0 0.02 0.02) = 0.001% HB3 LEU 35 - HA MET 18 10.92 +/- 3.26 1.817% * 0.0092% (0.08 1.0 0.02 0.02) = 0.001% HG3 LYS+ 58 - HA ARG+ 47 13.68 +/- 0.77 0.607% * 0.0196% (0.17 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA MET 18 15.60 +/- 1.82 0.462% * 0.0172% (0.15 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 17.45 +/- 2.29 0.306% * 0.0221% (0.19 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA ASP- 15 20.42 +/- 2.56 0.196% * 0.0301% (0.26 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA ASP- 15 12.99 +/- 2.10 0.817% * 0.0059% (0.05 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 16.49 +/- 1.22 0.372% * 0.0115% (0.10 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA MET 18 19.11 +/- 1.82 0.238% * 0.0156% (0.13 1.0 0.02 0.02) = 0.000% HG LEU 28 - HA ASP- 15 18.44 +/- 2.63 0.262% * 0.0138% (0.12 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA ASP- 15 34.31 +/- 9.57 0.106% * 0.0333% (0.28 1.0 0.02 0.02) = 0.000% HG LEU 28 - HA MET 18 17.26 +/- 2.14 0.332% * 0.0072% (0.06 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA MET 18 35.29 +/-10.87 0.124% * 0.0172% (0.15 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA ASP- 15 18.41 +/- 2.42 0.244% * 0.0075% (0.06 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA MET 18 17.17 +/- 1.40 0.346% * 0.0039% (0.03 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA ARG+ 47 60.65 +/-12.84 0.028% * 0.0463% (0.39 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA ASP- 15 62.13 +/-12.44 0.016% * 0.0177% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA MET 18 63.48 +/-13.96 0.028% * 0.0092% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.01 A, kept. Peak 726 (1.50, 4.65, 54.81 ppm): 21 chemical-shift based assignments, quality = 0.742, support = 7.06, residual support = 203.4: O T HB3 ARG+ 47 - HA ARG+ 47 2.64 +/- 0.31 63.566% * 96.4080% (0.74 10.0 10.00 7.09 204.45) = 99.458% kept QD LYS+ 32 - HA ARG+ 47 6.17 +/- 2.67 11.034% * 1.6080% (0.36 1.0 1.00 0.68 0.02) = 0.288% kept HG12 ILE 9 - HA MET 18 5.93 +/- 1.46 14.350% * 1.0292% (0.14 1.0 1.00 1.17 36.38) = 0.240% kept T HB3 ARG+ 47 - HA ASP- 15 12.61 +/- 2.29 1.280% * 0.3683% (0.28 1.0 10.00 0.02 0.02) = 0.008% QG LYS+ 33 - HA ARG+ 47 10.28 +/- 1.32 1.185% * 0.0958% (0.74 1.0 1.00 0.02 0.02) = 0.002% HG12 ILE 9 - HA ARG+ 47 11.89 +/- 1.61 0.927% * 0.0892% (0.69 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA ARG+ 47 12.45 +/- 1.02 0.711% * 0.0865% (0.67 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 9 - HA ASP- 15 10.63 +/- 1.55 1.214% * 0.0341% (0.26 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 21 - HA ARG+ 47 17.64 +/- 2.00 0.331% * 0.0547% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA MET 18 11.20 +/- 0.66 0.952% * 0.0108% (0.08 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HA ARG+ 47 16.28 +/- 1.74 0.364% * 0.0269% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 47 - HA MET 18 15.40 +/- 2.14 0.507% * 0.0191% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - HA ASP- 15 18.00 +/- 2.50 0.245% * 0.0366% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 17.45 +/- 2.29 0.269% * 0.0330% (0.26 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HA MET 18 10.59 +/- 1.59 1.305% * 0.0053% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - HA MET 18 16.08 +/- 1.70 0.318% * 0.0190% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 32 - HA ASP- 15 16.49 +/- 3.55 0.326% * 0.0180% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 16.49 +/- 1.22 0.302% * 0.0171% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HA ASP- 15 19.43 +/- 1.69 0.193% * 0.0209% (0.16 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 32 - HA MET 18 15.69 +/- 2.42 0.370% * 0.0093% (0.07 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HA ASP- 15 17.96 +/- 2.14 0.250% * 0.0103% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.297, support = 6.69, residual support = 195.9: O T HG2 ARG+ 47 - HA ARG+ 47 3.39 +/- 0.34 53.969% * 77.2896% (0.28 10.0 10.00 6.90 204.45) = 95.727% kept HB3 GLN 49 - HA ARG+ 47 6.68 +/- 0.92 9.201% * 19.8584% (0.69 1.0 1.00 2.09 3.26) = 4.193% kept T HG2 ARG+ 47 - HA ASP- 15 11.94 +/- 2.60 2.605% * 0.2953% (0.11 1.0 10.00 0.02 0.02) = 0.018% T QD LYS+ 58 - HA ARG+ 47 12.89 +/- 0.95 1.080% * 0.7025% (0.25 1.0 10.00 0.02 0.02) = 0.017% QD LYS+ 66 - HA ARG+ 47 12.02 +/- 2.04 1.606% * 0.1948% (0.71 1.0 1.00 0.02 0.02) = 0.007% HB3 LEU 37 - HA ARG+ 47 14.57 +/- 2.20 1.007% * 0.2041% (0.74 1.0 1.00 0.02 0.02) = 0.005% HB3 GLN 49 - HA ASP- 15 11.77 +/- 2.51 2.536% * 0.0726% (0.26 1.0 1.00 0.02 0.02) = 0.004% HB2 LEU 57 - HA ARG+ 47 11.40 +/- 0.90 1.594% * 0.1083% (0.39 1.0 1.00 0.02 0.02) = 0.004% HD3 LYS+ 33 - HA ARG+ 47 10.48 +/- 1.97 2.706% * 0.0636% (0.23 1.0 1.00 0.02 0.02) = 0.004% T QD LYS+ 58 - HA ASP- 15 17.91 +/- 1.93 0.469% * 0.2684% (0.10 1.0 10.00 0.02 0.02) = 0.003% HG3 LYS+ 34 - HA ARG+ 47 12.47 +/- 2.25 2.880% * 0.0408% (0.15 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 34 - HA ARG+ 47 12.95 +/- 2.02 2.611% * 0.0408% (0.15 1.0 1.00 0.02 0.02) = 0.002% HB VAL 73 - HA ARG+ 47 12.72 +/- 1.59 1.241% * 0.0702% (0.25 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 58 - HA ARG+ 47 12.45 +/- 1.02 1.244% * 0.0688% (0.25 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 34 - HA ARG+ 47 12.83 +/- 2.01 1.759% * 0.0318% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 57 - HA ASP- 15 14.64 +/- 2.50 1.140% * 0.0414% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 49 - HA MET 18 13.60 +/- 1.74 1.153% * 0.0376% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 37 - HA MET 18 14.84 +/- 2.22 0.885% * 0.0404% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 37 - HA ASP- 15 17.98 +/- 2.30 0.442% * 0.0780% (0.28 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - HA ASP- 15 21.94 +/- 2.77 0.255% * 0.0744% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA ASP- 15 17.45 +/- 2.29 0.565% * 0.0263% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA MET 18 14.68 +/- 1.83 0.849% * 0.0153% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA ASP- 15 19.20 +/- 2.55 0.455% * 0.0268% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 57 - HA MET 18 16.89 +/- 1.84 0.503% * 0.0214% (0.08 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA MET 18 20.80 +/- 1.43 0.251% * 0.0386% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA MET 18 15.22 +/- 1.16 0.671% * 0.0139% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA MET 18 13.65 +/- 2.17 1.080% * 0.0081% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA MET 18 13.41 +/- 1.76 1.065% * 0.0081% (0.03 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA ASP- 15 20.31 +/- 3.09 0.321% * 0.0243% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA MET 18 16.49 +/- 1.22 0.529% * 0.0136% (0.05 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA ARG+ 47 47.06 +/-10.94 0.077% * 0.0923% (0.33 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA MET 18 16.86 +/- 1.29 0.504% * 0.0139% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA ASP- 15 18.43 +/- 3.04 0.436% * 0.0156% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA ASP- 15 18.23 +/- 2.68 0.433% * 0.0156% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA MET 18 13.54 +/- 1.38 0.987% * 0.0063% (0.02 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA MET 18 18.46 +/- 2.17 0.403% * 0.0126% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA ASP- 15 18.67 +/- 2.26 0.402% * 0.0121% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA ASP- 15 48.89 +/-10.45 0.033% * 0.0353% (0.13 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HA MET 18 49.86 +/-11.81 0.050% * 0.0183% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.03 A, kept. Peak 728 (2.99, 4.65, 54.81 ppm): 15 chemical-shift based assignments, quality = 0.669, support = 7.19, residual support = 201.8: T HD3 ARG+ 47 - HA ARG+ 47 3.86 +/- 0.91 50.162% * 96.8624% (0.67 10.00 7.27 204.45) = 98.719% kept HE2 LYS+ 32 - HA ARG+ 47 6.55 +/- 2.85 26.192% * 2.3213% (0.69 1.00 0.47 0.02) = 1.235% kept T HD3 ARG+ 47 - HA ASP- 15 13.42 +/- 2.76 3.691% * 0.3701% (0.26 10.00 0.02 0.02) = 0.028% HB3 PHE 91 - HA ARG+ 47 10.79 +/- 3.50 7.529% * 0.0655% (0.45 1.00 0.02 0.02) = 0.010% HB2 ASP- 52 - HA ARG+ 47 15.56 +/- 0.51 0.906% * 0.1070% (0.74 1.00 0.02 0.02) = 0.002% HB3 PHE 91 - HA ASP- 15 14.00 +/- 2.81 2.701% * 0.0250% (0.17 1.00 0.02 0.02) = 0.001% HB2 TYR 100 - HA ARG+ 47 20.37 +/- 4.82 0.579% * 0.0611% (0.42 1.00 0.02 0.02) = 0.001% HE2 LYS+ 32 - HA ASP- 15 17.14 +/- 4.15 0.853% * 0.0381% (0.26 1.00 0.02 0.02) = 0.001% HB2 TYR 100 - HA MET 18 23.66 +/- 8.60 2.112% * 0.0121% (0.08 1.00 0.02 0.02) = 0.001% HB2 TYR 100 - HA ASP- 15 23.00 +/- 6.34 1.062% * 0.0234% (0.16 1.00 0.02 0.02) = 0.001% HB2 ASP- 52 - HA ASP- 15 18.49 +/- 2.25 0.594% * 0.0409% (0.28 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HA MET 18 16.69 +/- 3.06 1.031% * 0.0197% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA MET 18 16.36 +/- 1.72 0.845% * 0.0212% (0.15 1.00 0.02 0.02) = 0.000% HD3 ARG+ 47 - HA MET 18 16.71 +/- 2.09 0.873% * 0.0192% (0.13 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HA MET 18 18.65 +/- 3.55 0.869% * 0.0130% (0.09 1.00 0.02 1.15) = 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 = 5.85, residual support = 204.3: T HD2 ARG+ 47 - HA ARG+ 47 4.11 +/- 0.78 53.669% * 99.0538% (0.73 10.00 5.86 204.45) = 99.904% kept T HD2 ARG+ 47 - HA ASP- 15 12.77 +/- 2.87 7.424% * 0.3785% (0.28 10.00 0.02 0.02) = 0.053% HB2 PHE 91 - HA ARG+ 47 10.90 +/- 3.36 9.019% * 0.0975% (0.72 1.00 0.02 0.02) = 0.017% HB2 ASN 12 - HA ARG+ 47 9.25 +/- 1.49 7.871% * 0.0844% (0.62 1.00 0.02 0.02) = 0.012% HB2 ASN 12 - HA ASP- 15 8.72 +/- 0.84 7.387% * 0.0323% (0.24 1.00 0.02 0.02) = 0.004% HE2 LYS+ 34 - HA ARG+ 47 14.01 +/- 2.11 1.812% * 0.0956% (0.71 1.00 0.02 0.02) = 0.003% HB2 PHE 91 - HA ASP- 15 13.68 +/- 3.48 4.413% * 0.0373% (0.28 1.00 0.02 0.02) = 0.003% HB2 ASN 12 - HA MET 18 13.77 +/- 1.71 2.371% * 0.0167% (0.12 1.00 0.02 0.02) = 0.001% HE2 LYS+ 34 - HA MET 18 14.44 +/- 2.34 1.995% * 0.0189% (0.14 1.00 0.02 0.02) = 0.001% HB2 TYR 107 - HA ARG+ 47 31.02 +/- 8.25 0.476% * 0.0694% (0.51 1.00 0.02 0.02) = 0.001% HD2 ARG+ 47 - HA MET 18 16.40 +/- 2.10 1.315% * 0.0196% (0.14 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA ASP- 15 19.50 +/- 2.51 0.680% * 0.0365% (0.27 1.00 0.02 0.02) = 0.000% HB2 PHE 91 - HA MET 18 18.53 +/- 3.88 0.988% * 0.0193% (0.14 1.00 0.02 1.15) = 0.000% HB2 TYR 107 - HA ASP- 15 33.71 +/- 8.83 0.300% * 0.0265% (0.20 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HA MET 18 34.58 +/-10.10 0.281% * 0.0137% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.19 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 = 6.09, residual support = 203.4: T HD3 ARG+ 74 - HA ARG+ 74 3.08 +/- 0.62 91.233% * 99.4771% (0.73 10.00 6.09 203.38) = 99.992% kept HB2 ASP- 70 - HA ARG+ 74 10.27 +/- 1.05 3.545% * 0.0788% (0.58 1.00 0.02 0.02) = 0.003% HB2 ASP- 54 - HA ARG+ 74 14.58 +/- 2.40 1.549% * 0.0995% (0.73 1.00 0.02 0.02) = 0.002% HB2 ASP- 63 - HA ARG+ 74 14.62 +/- 1.88 1.327% * 0.0788% (0.58 1.00 0.02 0.02) = 0.001% HB2 ASP- 30 - HA ARG+ 74 14.47 +/- 0.84 1.152% * 0.0788% (0.58 1.00 0.02 0.02) = 0.001% HE3 LYS+ 33 - HA ARG+ 74 18.90 +/- 1.86 0.526% * 0.0975% (0.71 1.00 0.02 0.02) = 0.001% HB3 PHE 16 - HA ARG+ 74 21.38 +/- 1.57 0.355% * 0.0667% (0.49 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HA ARG+ 74 28.35 +/- 7.30 0.313% * 0.0229% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.01 A, kept. Peak 739 (1.39, 3.34, 51.57 ppm): 7 chemical-shift based assignments, quality = 0.74, support = 6.33, residual support = 203.4: O T HB2 ARG+ 74 - HA ARG+ 74 2.95 +/- 0.09 90.188% * 99.6844% (0.74 10.0 10.00 6.33 203.38) = 99.994% kept HB3 LYS+ 58 - HA ARG+ 74 8.93 +/- 1.22 4.031% * 0.0889% (0.66 1.0 1.00 0.02 0.02) = 0.004% HG LEU 28 - HA ARG+ 74 12.52 +/- 2.74 1.670% * 0.0382% (0.28 1.0 1.00 0.02 0.02) = 0.001% QB ALA 65 - HA ARG+ 74 13.74 +/- 1.41 1.090% * 0.0576% (0.43 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 66 - HA ARG+ 74 11.83 +/- 2.10 1.813% * 0.0226% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HA ARG+ 74 62.28 +/-17.07 0.328% * 0.0882% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA ARG+ 74 14.36 +/- 1.45 0.880% * 0.0201% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.654, support = 6.03, residual support = 203.1: O T HG2 ARG+ 74 - HA ARG+ 74 2.73 +/- 0.67 80.962% * 98.6245% (0.65 10.0 10.00 6.04 203.38) = 99.843% kept HB3 LEU 68 - HA ARG+ 74 6.14 +/- 0.73 12.366% * 0.9948% (0.23 1.0 1.00 0.57 0.02) = 0.154% kept QG2 THR 10 - HA ARG+ 74 14.36 +/- 1.45 1.026% * 0.0918% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 57 - HA ARG+ 74 14.60 +/- 0.91 0.828% * 0.0736% (0.49 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 78 - HA ARG+ 74 11.73 +/- 0.81 1.597% * 0.0351% (0.23 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 2 - HA ARG+ 74 10.68 +/- 0.79 1.813% * 0.0225% (0.15 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 111 - HA ARG+ 74 39.16 +/-12.68 0.122% * 0.0950% (0.63 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HA ARG+ 74 59.05 +/-17.28 0.556% * 0.0199% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HA ARG+ 74 17.40 +/- 1.63 0.429% * 0.0253% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HA ARG+ 74 20.35 +/- 2.47 0.301% * 0.0175% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.25 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 = 6.12, residual support = 203.3: O T HG3 ARG+ 74 - HA ARG+ 74 3.20 +/- 0.41 95.674% * 98.8670% (0.74 10.0 10.00 6.12 203.38) = 99.984% kept T HG LEU 57 - HA ARG+ 74 13.81 +/- 1.16 1.381% * 0.9734% (0.73 1.0 10.00 0.02 0.02) = 0.014% QG2 THR 10 - HA ARG+ 74 14.36 +/- 1.45 1.232% * 0.0949% (0.71 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 37 - HA ARG+ 74 17.84 +/- 2.06 0.780% * 0.0491% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HA ARG+ 74 15.82 +/- 1.63 0.933% * 0.0156% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.09 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 = 6.05, residual support = 203.4: O T HB3 ARG+ 74 - HA ARG+ 74 2.79 +/- 0.13 100.000% *100.0000% (0.74 10.0 10.00 6.05 203.38) = 100.000% kept Distance limit 3.88 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 = 5.32, residual support = 203.4: O T HD3 ARG+ 74 - HD2 ARG+ 74 1.75 +/- 0.00 97.831% * 99.4565% (0.43 10.0 10.00 5.32 203.38) = 99.999% kept HB2 ASP- 70 - HD2 ARG+ 74 11.46 +/- 1.81 0.472% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 ARG+ 74 13.94 +/- 2.57 0.294% * 0.0863% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 ARG+ 74 16.22 +/- 2.52 0.176% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HD2 ARG+ 74 10.09 +/- 2.12 0.948% * 0.0135% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HD2 ARG+ 74 16.90 +/- 0.93 0.112% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HD2 ARG+ 74 21.33 +/- 2.18 0.063% * 0.0831% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 ARG+ 74 22.71 +/- 1.68 0.048% * 0.0796% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HD2 ARG+ 74 21.73 +/- 1.94 0.056% * 0.0135% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.53 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 = 0.402, support = 5.42, residual support = 203.3: O T HD2 ARG+ 74 - HD3 ARG+ 74 1.75 +/- 0.00 76.202% * 64.9866% (0.43 10.0 10.00 5.32 203.38) = 86.982% kept T HA ARG+ 74 - HD3 ARG+ 74 3.08 +/- 0.62 21.585% * 34.2669% (0.23 1.0 10.00 6.09 203.38) = 12.992% kept QB TYR 77 - HD3 ARG+ 74 6.01 +/- 0.62 2.089% * 0.7044% (0.43 1.0 1.00 0.22 49.38) = 0.026% HB2 HIS 80 - HD3 ARG+ 74 15.28 +/- 1.36 0.124% * 0.0421% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 5.36, residual support = 203.4: O T HB3 ARG+ 74 - HD2 ARG+ 74 3.09 +/- 0.69 100.000% *100.0000% (0.42 10.0 10.00 5.36 203.38) = 100.000% kept Distance limit 4.58 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 = 203.4: O T HG3 ARG+ 74 - HD2 ARG+ 74 2.84 +/- 0.19 97.679% * 98.8670% (0.42 10.0 10.00 5.42 203.38) = 99.990% kept T HG LEU 57 - HD2 ARG+ 74 14.66 +/- 1.87 0.869% * 0.9734% (0.41 1.0 10.00 0.02 0.02) = 0.009% QG2 THR 10 - HD2 ARG+ 74 15.97 +/- 1.57 0.666% * 0.0949% (0.40 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 37 - HD2 ARG+ 74 19.92 +/- 2.11 0.336% * 0.0491% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HD2 ARG+ 74 17.88 +/- 1.63 0.450% * 0.0156% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.05 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 = 203.4: O T HG2 ARG+ 74 - HD2 ARG+ 74 2.74 +/- 0.27 96.671% * 99.4312% (0.43 10.0 10.00 5.38 203.38) = 99.996% kept T HG13 ILE 48 - HD2 ARG+ 74 15.02 +/- 2.57 0.835% * 0.2214% (0.10 1.0 10.00 0.02 0.02) = 0.002% HB3 LEU 57 - HD2 ARG+ 74 15.28 +/- 1.54 0.654% * 0.0918% (0.40 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HD2 ARG+ 74 15.97 +/- 1.57 0.584% * 0.0783% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HD2 ARG+ 74 60.12 +/-17.75 0.861% * 0.0409% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HD2 ARG+ 74 40.20 +/-13.41 0.163% * 0.0992% (0.43 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HD2 ARG+ 74 22.31 +/- 2.28 0.233% * 0.0373% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.99 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 = 203.4: O T HB3 ARG+ 74 - HD3 ARG+ 74 3.41 +/- 0.52 100.000% *100.0000% (0.42 10.0 10.00 6.00 203.38) = 100.000% kept Distance limit 4.36 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 = 203.4: O T HG3 ARG+ 74 - HD3 ARG+ 74 2.80 +/- 0.23 97.908% * 98.8670% (0.42 10.0 10.00 6.00 203.38) = 99.991% kept T HG LEU 57 - HD3 ARG+ 74 14.77 +/- 1.68 0.780% * 0.9734% (0.41 1.0 10.00 0.02 0.02) = 0.008% QG2 THR 10 - HD3 ARG+ 74 15.98 +/- 1.64 0.578% * 0.0949% (0.40 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 37 - HD3 ARG+ 74 19.86 +/- 2.01 0.321% * 0.0491% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 43 - HD3 ARG+ 74 17.86 +/- 1.65 0.414% * 0.0156% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.811, support = 5.44, residual support = 195.1: O T HD2 ARG+ 74 - HB3 ARG+ 74 3.09 +/- 0.69 35.447% * 63.1238% (0.99 10.0 10.00 5.36 203.38) = 62.112% kept O T HA ARG+ 74 - HB3 ARG+ 74 2.79 +/- 0.13 41.322% * 28.3634% (0.44 10.0 10.00 6.05 203.38) = 32.534% kept QB TYR 77 - HB3 ARG+ 74 3.81 +/- 0.73 22.774% * 8.4669% (0.97 1.0 1.00 2.73 49.38) = 5.353% kept HB2 HIS 80 - HB3 ARG+ 74 12.75 +/- 1.31 0.456% * 0.0459% (0.72 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.81 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 = 203.4: O T HD3 ARG+ 74 - HB3 ARG+ 74 3.41 +/- 0.52 88.482% * 99.4771% (0.96 10.0 10.00 6.00 203.38) = 99.989% kept HB2 ASP- 54 - HB3 ARG+ 74 12.31 +/- 2.48 4.177% * 0.0995% (0.96 1.0 1.00 0.02 0.02) = 0.005% HB2 ASP- 70 - HB3 ARG+ 74 11.44 +/- 1.14 3.008% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.003% HB2 ASP- 63 - HB3 ARG+ 74 15.20 +/- 1.85 1.325% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 30 - HB3 ARG+ 74 16.14 +/- 0.65 0.981% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 33 - HB3 ARG+ 74 20.03 +/- 1.78 0.548% * 0.0975% (0.94 1.0 1.00 0.02 0.02) = 0.001% HB3 PHE 16 - HB3 ARG+ 74 20.43 +/- 1.69 0.514% * 0.0667% (0.64 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ARG+ 74 28.63 +/- 7.34 0.966% * 0.0229% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.29 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 = 0.82, support = 5.58, residual support = 191.3: O T HD2 ARG+ 74 - HB2 ARG+ 74 3.22 +/- 0.61 31.734% * 63.4513% (0.99 10.0 10.00 5.59 203.38) = 61.268% kept O T HA ARG+ 74 - HB2 ARG+ 74 2.95 +/- 0.09 35.632% * 28.5105% (0.44 10.0 10.00 6.33 203.38) = 30.911% kept QB TYR 77 - HB2 ARG+ 74 3.39 +/- 0.82 32.160% * 7.9920% (0.97 1.0 1.00 2.56 49.38) = 7.821% kept HB2 HIS 80 - HB2 ARG+ 74 12.82 +/- 1.41 0.473% * 0.0462% (0.72 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.75 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 = 203.3: O T HD3 ARG+ 74 - HG3 ARG+ 74 2.80 +/- 0.23 86.990% * 97.9899% (0.96 10.0 10.00 6.00 203.38) = 99.980% kept T HD3 ARG+ 74 - HG LEU 57 14.77 +/- 1.68 0.693% * 0.9777% (0.96 1.0 10.00 0.02 0.02) = 0.008% HB2 ASP- 63 - HG LEU 57 11.52 +/- 2.18 2.651% * 0.0824% (0.81 1.0 1.00 0.02 0.02) = 0.003% HB2 ASP- 54 - HG3 ARG+ 74 12.56 +/- 2.96 2.239% * 0.0913% (0.90 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 54 - HG LEU 57 11.27 +/- 0.97 1.550% * 0.0911% (0.89 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 70 - HG3 ARG+ 74 11.45 +/- 1.48 1.620% * 0.0826% (0.81 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 70 - HG LEU 57 14.09 +/- 2.36 0.886% * 0.0824% (0.81 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 63 - HG3 ARG+ 74 15.66 +/- 2.41 0.687% * 0.0826% (0.81 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 30 - HG LEU 57 17.53 +/- 1.86 0.442% * 0.0824% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 ARG+ 74 16.96 +/- 1.03 0.429% * 0.0826% (0.81 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG LEU 57 17.81 +/- 1.23 0.361% * 0.0885% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HG LEU 57 17.92 +/- 2.12 0.424% * 0.0716% (0.70 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG3 ARG+ 74 21.03 +/- 2.09 0.246% * 0.0887% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 ARG+ 74 22.04 +/- 1.73 0.198% * 0.0718% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HG3 ARG+ 74 29.44 +/- 7.73 0.344% * 0.0173% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HG LEU 57 24.36 +/- 5.42 0.240% * 0.0173% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.84, support = 5.6, residual support = 203.1: O T HD2 ARG+ 74 - HG3 ARG+ 74 2.84 +/- 0.19 46.753% * 64.2813% (0.97 10.0 10.00 5.42 203.38) = 71.890% kept O T HA ARG+ 74 - HG3 ARG+ 74 3.20 +/- 0.41 34.462% * 33.8950% (0.51 10.0 10.00 6.12 203.38) = 27.941% kept QB TYR 77 - HG3 ARG+ 74 5.34 +/- 0.81 8.985% * 0.6967% (0.97 1.0 1.00 0.22 49.38) = 0.150% kept HB2 HIS 80 - HG LEU 57 6.25 +/- 1.26 7.112% * 0.0416% (0.63 1.0 1.00 0.02 0.13) = 0.007% T HD2 ARG+ 74 - HG LEU 57 14.66 +/- 1.87 0.395% * 0.6414% (0.97 1.0 10.00 0.02 0.02) = 0.006% T HA ARG+ 74 - HG LEU 57 13.81 +/- 1.16 0.437% * 0.3382% (0.51 1.0 10.00 0.02 0.02) = 0.004% QB TYR 77 - HG LEU 57 9.39 +/- 0.67 1.419% * 0.0641% (0.97 1.0 1.00 0.02 0.02) = 0.002% HB2 HIS 80 - HG3 ARG+ 74 14.13 +/- 1.75 0.436% * 0.0417% (0.63 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.82 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 = 203.4: O HD3 ARG+ 74 - HG2 ARG+ 74 2.64 +/- 0.33 82.709% * 99.3684% (0.96 10.0 6.00 203.38) = 99.993% kept HB2 ASP- 54 - HG2 ARG+ 74 13.14 +/- 2.72 1.849% * 0.0925% (0.90 1.0 0.02 0.02) = 0.002% HB2 ASP- 70 - HG2 ARG+ 74 11.29 +/- 1.69 1.662% * 0.0837% (0.81 1.0 0.02 0.02) = 0.002% HE3 LYS+ 33 - HG13 ILE 48 8.65 +/- 1.40 3.245% * 0.0155% (0.15 1.0 0.02 2.66) = 0.001% HB2 ASP- 30 - HG13 ILE 48 8.50 +/- 1.66 3.363% * 0.0144% (0.14 1.0 0.02 0.02) = 0.001% HB2 ASP- 63 - HG2 ARG+ 74 15.73 +/- 2.19 0.548% * 0.0837% (0.81 1.0 0.02 0.02) = 0.001% HB2 ASP- 63 - HG13 ILE 48 9.16 +/- 1.54 2.816% * 0.0144% (0.14 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HG2 ARG+ 74 16.59 +/- 1.35 0.377% * 0.0837% (0.81 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HG13 ILE 48 12.10 +/- 1.96 1.193% * 0.0144% (0.14 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG2 ARG+ 74 20.78 +/- 1.89 0.189% * 0.0899% (0.87 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HG13 ILE 48 15.05 +/- 2.62 0.696% * 0.0171% (0.17 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HG2 ARG+ 74 22.15 +/- 1.53 0.160% * 0.0728% (0.70 1.0 0.02 0.02) = 0.000% HB3 TYR 100 - HG2 ARG+ 74 29.51 +/- 7.55 0.330% * 0.0176% (0.17 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HG13 ILE 48 17.21 +/- 1.36 0.359% * 0.0126% (0.12 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HG13 ILE 48 19.41 +/- 0.91 0.240% * 0.0160% (0.15 1.0 0.02 0.02) = 0.000% HB3 TYR 100 - HG13 ILE 48 20.72 +/- 4.47 0.264% * 0.0030% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.809, support = 5.64, residual support = 202.1: O T HD2 ARG+ 74 - HG2 ARG+ 74 2.74 +/- 0.27 41.206% * 53.9007% (0.90 10.0 10.00 5.38 203.38) = 53.470% kept O T HA ARG+ 74 - HG2 ARG+ 74 2.73 +/- 0.67 44.743% * 42.3998% (0.70 10.0 10.00 6.04 203.38) = 45.671% kept QB TYR 77 - HG2 ARG+ 74 5.37 +/- 0.89 10.011% * 3.5588% (0.94 1.0 1.00 1.26 49.38) = 0.858% kept T HD2 ARG+ 74 - HG13 ILE 48 15.02 +/- 2.57 0.378% * 0.0930% (0.15 1.0 10.00 0.02 0.02) = 0.001% QB TYR 77 - HG13 ILE 48 10.04 +/- 1.53 1.088% * 0.0097% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS 80 - HG2 ARG+ 74 14.33 +/- 1.63 0.393% * 0.0262% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB2 HIS 80 - HG13 ILE 48 8.23 +/- 0.76 1.550% * 0.0045% (0.08 1.0 1.00 0.02 1.92) = 0.000% HA ARG+ 74 - HG13 ILE 48 12.74 +/- 2.44 0.631% * 0.0073% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.895, support = 0.02, residual support = 0.712: HA VAL 73 - HA ARG+ 78 7.68 +/- 0.76 69.233% * 81.6578% (0.96 0.02 0.78) = 90.924% kept HB2 PHE 16 - HA ARG+ 78 10.70 +/- 1.40 30.767% * 18.3422% (0.22 0.02 0.02) = 9.076% kept Distance limit 5.39 A violated in 16 structures by 2.02 A, eliminated. Peak unassigned. Peak 767 (2.75, 5.70, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.737, support = 0.02, residual support = 0.346: HB2 TYR 5 - HA ARG+ 78 8.01 +/- 0.61 48.131% * 42.4961% (0.84 0.02 0.45) = 76.162% kept HB2 ASP- 6 - HA ARG+ 78 8.64 +/- 1.12 39.538% * 8.5798% (0.17 0.02 0.02) = 12.632% kept HG2 GLU- 36 - HA ARG+ 78 16.60 +/- 1.72 6.142% * 39.2288% (0.78 0.02 0.02) = 8.972% kept QB ASN 88 - HA ARG+ 78 16.41 +/- 1.78 6.189% * 9.6952% (0.19 0.02 0.02) = 2.234% kept Distance limit 4.56 A violated in 20 structures by 2.70 A, eliminated. Peak unassigned. Peak 768 (1.13, 5.70, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.952, support = 4.52, residual support = 65.3: O T HG3 ARG+ 78 - HA ARG+ 78 2.59 +/- 0.38 83.288% * 88.9461% (0.95 10.0 10.00 4.52 65.56) = 99.573% kept QG2 THR 10 - HA ARG+ 78 8.60 +/- 0.90 2.916% * 10.6386% (0.84 1.0 1.00 2.70 1.70) = 0.417% kept HB3 LYS+ 20 - HA ARG+ 78 8.91 +/- 0.81 2.905% * 0.0858% (0.92 1.0 1.00 0.02 0.02) = 0.003% QG2 THR 14 - HA ARG+ 78 10.16 +/- 1.43 1.977% * 0.0907% (0.97 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 11 - HA ARG+ 78 8.55 +/- 1.97 4.491% * 0.0252% (0.27 1.0 1.00 0.02 0.02) = 0.002% HB3 LEU 68 - HA ARG+ 78 11.57 +/- 0.70 1.144% * 0.0889% (0.95 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 20 - HA ARG+ 78 9.11 +/- 1.07 2.899% * 0.0341% (0.36 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 2 - HA ARG+ 78 16.33 +/- 0.59 0.380% * 0.0905% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.852, support = 4.16, residual support = 48.6: O T HG2 ARG+ 78 - HA ARG+ 78 3.50 +/- 0.29 52.694% * 42.8117% (0.87 10.0 10.00 4.74 65.56) = 65.852% kept T HG13 ILE 9 - HA ARG+ 78 7.56 +/- 2.60 21.111% * 46.0692% (0.94 1.0 10.00 2.43 3.21) = 28.391% kept T HG12 ILE 79 - HA ARG+ 78 5.30 +/- 0.51 18.417% * 10.6278% (0.22 1.0 10.00 6.16 79.09) = 5.714% kept HB3 LYS+ 58 - HA ARG+ 78 8.97 +/- 0.60 3.300% * 0.4174% (0.97 1.0 1.00 0.18 0.02) = 0.040% HG2 LYS+ 58 - HA ARG+ 78 9.46 +/- 0.77 2.800% * 0.0251% (0.51 1.0 1.00 0.02 0.02) = 0.002% QB ALA 13 - HA ARG+ 78 12.83 +/- 1.02 1.162% * 0.0309% (0.63 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 66 - HA ARG+ 78 16.66 +/- 1.03 0.515% * 0.0179% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.646, support = 0.02, residual support = 0.02: HB VAL 4 - HA ARG+ 78 13.66 +/- 0.79 18.160% * 9.7774% (0.63 0.02 0.02) = 21.824% kept HG LEU 37 - HA ARG+ 78 17.72 +/- 1.99 9.171% * 14.2974% (0.92 0.02 0.02) = 16.116% kept QB LYS+ 92 - HA ARG+ 78 18.55 +/- 3.85 11.153% * 10.9751% (0.71 0.02 0.02) = 15.046% kept HD2 LYS+ 33 - HA ARG+ 78 19.25 +/- 1.62 6.735% * 14.8149% (0.95 0.02 0.02) = 12.264% kept HB3 LEU 71 - HA ARG+ 78 12.57 +/- 1.41 24.184% * 3.7687% (0.24 0.02 0.02) = 11.203% kept HD2 LYS+ 34 - HA ARG+ 78 14.68 +/- 1.70 15.434% * 4.2023% (0.27 0.02 0.02) = 7.972% kept HB2 LEU 37 - HA ARG+ 78 18.12 +/- 1.49 8.185% * 6.7761% (0.44 0.02 0.02) = 6.817% kept QD LYS+ 109 - HA ARG+ 78 36.08 +/-11.85 5.136% * 9.1672% (0.59 0.02 0.02) = 5.787% kept QB LYS+ 119 - HA ARG+ 78 59.99 +/-14.34 1.119% * 13.1104% (0.84 0.02 0.02) = 1.804% kept QB LYS+ 120 - HA ARG+ 78 63.52 +/-14.52 0.723% * 13.1104% (0.84 0.02 0.02) = 1.166% kept Distance limit 3.68 A violated in 20 structures by 6.79 A, eliminated. Peak unassigned. Peak 771 (1.77, 5.70, 53.84 ppm): 10 chemical-shift based assignments, quality = 0.667, support = 4.75, residual support = 65.6: O T QB ARG+ 78 - HA ARG+ 78 2.38 +/- 0.13 94.814% * 98.4242% (0.67 10.0 10.00 4.75 65.56) = 99.992% kept T HB3 LYS+ 66 - HA ARG+ 78 17.21 +/- 2.23 0.325% * 0.9269% (0.63 1.0 10.00 0.02 0.02) = 0.003% QD1 LEU 71 - HA ARG+ 78 11.27 +/- 1.44 1.137% * 0.1095% (0.74 1.0 1.00 0.02 0.02) = 0.001% HD2 LYS+ 20 - HA ARG+ 78 10.76 +/- 0.59 1.074% * 0.0984% (0.67 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 61 - HA ARG+ 78 14.32 +/- 1.77 0.523% * 0.1243% (0.84 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 71 - HA ARG+ 78 12.57 +/- 1.41 0.801% * 0.0642% (0.44 1.0 1.00 0.02 0.02) = 0.001% HD2 LYS+ 34 - HA ARG+ 78 14.68 +/- 1.70 0.469% * 0.0589% (0.40 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HA ARG+ 78 14.85 +/- 0.77 0.419% * 0.0538% (0.36 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA ARG+ 78 35.57 +/-12.14 0.196% * 0.1040% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 37 - HA ARG+ 78 18.12 +/- 1.49 0.242% * 0.0357% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.7, support = 0.02, residual support = 0.157: T HG2 GLU- 36 - QB ARG+ 78 16.21 +/- 1.64 6.437% * 72.4923% (0.76 10.00 0.02 0.02) = 51.801% kept HB2 TYR 5 - QB ARG+ 78 8.99 +/- 0.45 34.039% * 8.5071% (0.89 1.00 0.02 0.45) = 32.146% kept T HG2 GLU- 36 - HB3 LYS+ 66 17.79 +/- 2.00 5.078% * 13.6806% (0.14 10.00 0.02 0.02) = 7.713% kept HB2 ASP- 6 - QB ARG+ 78 9.69 +/- 1.14 28.323% * 1.4636% (0.15 1.00 0.02 0.02) = 4.602% kept HB2 TYR 5 - HB3 LYS+ 66 13.71 +/- 0.88 9.882% * 1.6054% (0.17 1.00 0.02 0.02) = 1.761% kept QB ASN 88 - QB ARG+ 78 14.31 +/- 1.74 9.540% * 1.6612% (0.17 1.00 0.02 0.02) = 1.759% kept HB2 ASP- 6 - HB3 LYS+ 66 18.83 +/- 0.91 3.795% * 0.2762% (0.03 1.00 0.02 0.02) = 0.116% kept QB ASN 88 - HB3 LYS+ 66 21.51 +/- 2.66 2.905% * 0.3135% (0.03 1.00 0.02 0.02) = 0.101% kept Distance limit 3.77 A violated in 20 structures by 4.22 A, eliminated. Peak unassigned. Peak 774 (3.12, 1.75, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.814, support = 0.02, residual support = 0.599: HA VAL 73 - QB ARG+ 78 7.69 +/- 0.86 48.719% * 60.8321% (0.97 0.02 0.78) = 76.000% kept HB2 PHE 16 - QB ARG+ 78 9.51 +/- 1.43 30.210% * 23.2922% (0.37 0.02 0.02) = 18.044% kept HA VAL 73 - HB3 LYS+ 66 10.73 +/- 1.22 19.711% * 11.4801% (0.18 0.02 0.02) = 5.803% kept HB2 PHE 16 - HB3 LYS+ 66 25.73 +/- 2.77 1.360% * 4.3957% (0.07 0.02 0.02) = 0.153% kept Distance limit 4.24 A violated in 19 structures by 2.81 A, eliminated. Peak unassigned. Peak 775 (5.69, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.857, support = 4.75, residual support = 65.6: O T HA ARG+ 78 - QB ARG+ 78 2.38 +/- 0.13 99.659% * 99.8116% (0.86 10.0 10.00 4.75 65.56) = 99.999% kept T HA ARG+ 78 - HB3 LYS+ 66 17.21 +/- 2.23 0.341% * 0.1884% (0.16 1.0 10.00 0.02 0.02) = 0.001% Distance limit 3.95 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 = 0.795, support = 4.33, residual support = 53.3: O T HA ARG+ 78 - HG2 ARG+ 78 3.50 +/- 0.29 57.164% * 53.1149% (0.89 10.0 10.00 4.74 65.56) = 74.425% kept T HA ARG+ 78 - HG13 ILE 9 7.56 +/- 2.60 22.856% * 37.0570% (0.62 1.0 10.00 2.43 3.21) = 20.761% kept T HA ARG+ 78 - HG12 ILE 79 5.30 +/- 0.51 19.980% * 9.8280% (0.16 1.0 10.00 6.16 79.09) = 4.813% kept Distance limit 4.21 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 = 4.52, residual support = 65.6: O T HA ARG+ 78 - HG3 ARG+ 78 2.59 +/- 0.38 100.000% *100.0000% (0.89 10.0 10.00 4.52 65.56) = 100.000% kept Distance limit 4.41 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 2.46 +/- 0.11 96.616% * 85.7520% (0.32 10.0 1.00 1.00 1.00) = 99.981% kept HA LYS+ 118 - QB ARG+ 115 9.39 +/- 0.76 2.016% * 0.4410% (0.81 1.0 1.00 0.02 0.02) = 0.011% T HA LEU 37 - QB ARG+ 115 46.36 +/-11.91 0.064% * 4.0982% (0.76 1.0 10.00 0.02 0.02) = 0.003% T HA GLU- 98 - QB ARG+ 115 41.15 +/- 6.32 0.031% * 4.5292% (0.84 1.0 10.00 0.02 0.02) = 0.002% HA1 GLY 72 - QB ARG+ 115 50.29 +/-15.18 1.153% * 0.1017% (0.19 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 89 - QB ARG+ 115 46.75 +/- 8.87 0.024% * 4.0982% (0.76 1.0 10.00 0.02 0.02) = 0.001% HA VAL 84 - QB ARG+ 115 46.00 +/-10.37 0.034% * 0.4570% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB THR 14 - QB ARG+ 115 48.47 +/-10.71 0.026% * 0.4323% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QB ARG+ 115 45.15 +/-10.50 0.036% * 0.0904% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.578, support = 0.02, residual support = 0.02: T HE2 LYS+ 58 - QB ARG+ 115 51.30 +/-15.11 19.057% * 53.3729% (0.78 10.00 0.02 0.02) = 49.068% kept T HD3 ARG+ 47 - QB ARG+ 115 47.90 +/-11.10 21.162% * 25.9217% (0.38 10.00 0.02 0.02) = 26.463% kept T HB2 ASP- 52 - QB ARG+ 115 51.78 +/-15.28 20.134% * 16.0756% (0.23 10.00 0.02 0.02) = 15.614% kept HB2 TYR 100 - QB ARG+ 115 38.91 +/- 5.40 39.647% * 4.6297% (0.68 1.00 0.02 0.02) = 8.855% kept Distance limit 4.01 A violated in 20 structures by 29.89 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 = 5.47, residual support = 168.3: O T HA MET 26 - HB3 MET 26 2.81 +/- 0.21 92.532% * 98.7287% (0.69 10.0 10.00 5.47 168.33) = 99.993% kept T HA GLU- 101 - HB3 MET 26 24.33 +/- 6.55 0.303% * 0.9298% (0.65 1.0 10.00 0.02 0.02) = 0.003% HA LEU 71 - HB3 MET 26 10.39 +/- 0.97 2.086% * 0.0692% (0.48 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 3 - HB3 MET 26 10.65 +/- 1.22 1.954% * 0.0652% (0.45 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 94 - HB3 MET 26 21.28 +/- 6.12 0.586% * 0.0987% (0.69 1.0 1.00 0.02 0.02) = 0.001% HA LEU 35 - HB3 MET 26 10.62 +/- 1.46 2.090% * 0.0176% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HB3 MET 26 19.43 +/- 1.38 0.312% * 0.0378% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HB3 MET 26 57.75 +/-15.51 0.138% * 0.0530% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.96 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 = 0.685, support = 5.52, residual support = 168.0: O T HA MET 26 - HB2 MET 26 2.84 +/- 0.18 92.363% * 92.2203% (0.69 10.0 10.00 5.53 168.33) = 99.796% kept T HA GLU- 3 - HB2 MET 26 9.88 +/- 1.02 2.551% * 6.6530% (0.45 1.0 10.00 0.22 0.02) = 0.199% kept T HA GLU- 101 - HB2 MET 26 24.73 +/- 6.54 0.244% * 0.8685% (0.65 1.0 10.00 0.02 0.02) = 0.002% HA LEU 71 - HB2 MET 26 10.63 +/- 1.13 2.128% * 0.0646% (0.48 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 94 - HB2 MET 26 21.80 +/- 5.56 0.448% * 0.0922% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA LEU 35 - HB2 MET 26 10.89 +/- 1.09 1.835% * 0.0165% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HB2 MET 26 20.09 +/- 1.26 0.280% * 0.0353% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HB2 MET 26 57.62 +/-15.66 0.150% * 0.0495% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.70 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 = 5.56, residual support = 168.3: O T HG3 MET 26 - HB2 MET 26 2.87 +/- 0.24 99.448% * 99.9448% (0.63 10.0 10.00 5.56 168.33) = 100.000% kept HB3 ASP- 55 - HB2 MET 26 22.00 +/- 2.19 0.257% * 0.0380% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 83 - HB2 MET 26 20.41 +/- 1.65 0.295% * 0.0172% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.675, support = 5.12, residual support = 153.5: O T HB2 MET 26 - HB3 MET 26 1.75 +/- 0.00 74.998% * 41.2663% (0.69 10.0 10.00 5.52 168.33) = 88.161% kept T HG LEU 68 - HB3 MET 26 4.79 +/- 1.38 7.676% * 41.1164% (0.69 1.0 10.00 1.99 46.84) = 8.991% kept T HG2 PRO 23 - HB3 MET 26 4.76 +/- 1.03 6.165% * 11.7054% (0.19 1.0 10.00 2.55 26.95) = 2.056% kept HB2 LEU 68 - HB3 MET 26 5.14 +/- 1.39 5.010% * 5.5272% (0.65 1.0 1.00 2.84 46.84) = 0.789% kept HG2 GLU- 3 - HB3 MET 26 9.19 +/- 1.31 0.971% * 0.0420% (0.70 1.0 1.00 0.02 0.02) = 0.001% T HB2 GLU- 36 - HB3 MET 26 12.46 +/- 1.37 0.235% * 0.1580% (0.26 1.0 10.00 0.02 0.02) = 0.001% HB ILE 48 - HB3 MET 26 9.80 +/- 2.20 4.283% * 0.0083% (0.14 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 36 - HB3 MET 26 12.88 +/- 1.92 0.234% * 0.0289% (0.48 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HB3 MET 26 19.21 +/- 5.58 0.197% * 0.0322% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 MET 26 15.94 +/- 0.97 0.104% * 0.0389% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HB3 MET 26 18.83 +/- 1.84 0.066% * 0.0413% (0.69 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HB3 MET 26 22.47 +/- 5.84 0.061% * 0.0352% (0.58 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.79 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 = 5.57, residual support = 168.3: O HG3 MET 26 - HB3 MET 26 2.68 +/- 0.27 99.494% * 99.9448% (0.63 10.0 5.57 168.33) = 100.000% kept HB3 ASP- 55 - HB3 MET 26 22.05 +/- 2.10 0.216% * 0.0380% (0.24 1.0 0.02 0.02) = 0.000% HB3 ASP- 83 - HB3 MET 26 19.86 +/- 1.46 0.290% * 0.0172% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.78 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 = 5.39, residual support = 168.3: O T HG2 MET 26 - HB3 MET 26 2.57 +/- 0.20 94.839% * 99.4827% (0.68 10.0 10.00 5.39 168.33) = 99.995% kept HE3 LYS+ 58 - HB3 MET 26 14.97 +/- 4.27 2.105% * 0.0894% (0.61 1.0 1.00 0.02 0.02) = 0.002% HE2 LYS+ 33 - HB3 MET 26 10.42 +/- 1.47 1.870% * 0.0894% (0.61 1.0 1.00 0.02 0.02) = 0.002% HB2 PHE 51 - HB3 MET 26 16.10 +/- 1.61 0.446% * 0.1022% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 MET 26 34.56 +/- 9.92 0.189% * 0.1029% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB3 MET 26 22.32 +/- 2.07 0.173% * 0.0924% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HB3 MET 26 21.36 +/- 3.77 0.225% * 0.0229% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB3 MET 26 22.28 +/- 1.31 0.153% * 0.0181% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.95 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 = 5.43, residual support = 168.3: O T HG2 MET 26 - HB2 MET 26 2.47 +/- 0.17 96.346% * 99.4827% (0.68 10.0 10.00 5.43 168.33) = 99.997% kept HE3 LYS+ 58 - HB2 MET 26 15.07 +/- 4.27 1.399% * 0.0894% (0.61 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 33 - HB2 MET 26 10.99 +/- 1.04 1.246% * 0.0894% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB2 PHE 51 - HB2 MET 26 16.14 +/- 1.73 0.426% * 0.1022% (0.69 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 MET 26 22.33 +/- 2.15 0.148% * 0.0924% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 MET 26 34.64 +/- 9.92 0.107% * 0.1029% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HB2 MET 26 21.90 +/- 3.09 0.185% * 0.0229% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 MET 26 22.33 +/- 1.33 0.144% * 0.0181% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.19 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 = 5.43, residual support = 168.3: O T HG2 MET 26 - HG3 MET 26 1.75 +/- 0.00 98.578% * 99.4827% (0.92 10.0 10.00 5.43 168.33) = 99.999% kept HE2 LYS+ 33 - HG3 MET 26 9.61 +/- 1.52 0.718% * 0.0894% (0.83 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 58 - HG3 MET 26 16.32 +/- 4.65 0.375% * 0.0894% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HG3 MET 26 17.48 +/- 2.00 0.117% * 0.1022% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 MET 26 34.45 +/- 9.66 0.049% * 0.1029% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 MET 26 23.70 +/- 2.33 0.046% * 0.0924% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HG3 MET 26 21.74 +/- 3.42 0.071% * 0.0229% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 MET 26 23.04 +/- 1.48 0.046% * 0.0181% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 5.49, residual support = 168.3: O T HA MET 26 - HG3 MET 26 2.80 +/- 0.39 91.966% * 98.3885% (0.83 10.0 10.00 5.49 168.33) = 99.991% kept T HA GLU- 101 - HG3 MET 26 24.09 +/- 7.15 0.315% * 1.1317% (0.95 1.0 10.00 0.02 0.02) = 0.004% HA GLU- 3 - HG3 MET 26 11.58 +/- 1.56 2.507% * 0.0947% (0.80 1.0 1.00 0.02 0.02) = 0.003% HA LEU 71 - HG3 MET 26 11.51 +/- 1.35 2.680% * 0.0552% (0.46 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 94 - HG3 MET 26 21.43 +/- 5.93 0.441% * 0.0984% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - HG3 MET 26 13.59 +/- 1.83 1.067% * 0.0283% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HG3 MET 26 19.28 +/- 1.42 0.340% * 0.0642% (0.54 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 MET 26 22.37 +/- 6.91 0.344% * 0.0283% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 MET 26 22.75 +/- 4.30 0.285% * 0.0283% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HG3 MET 26 57.57 +/-15.12 0.054% * 0.0824% (0.69 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 5.42, residual support = 168.3: O T HA MET 26 - HG2 MET 26 3.62 +/- 0.26 83.306% * 98.7287% (0.97 10.0 10.00 5.42 168.33) = 99.983% kept T HA GLU- 101 - HG2 MET 26 24.04 +/- 7.16 0.617% * 0.9298% (0.91 1.0 10.00 0.02 0.02) = 0.007% HA GLU- 3 - HG2 MET 26 10.83 +/- 1.28 4.958% * 0.0652% (0.64 1.0 1.00 0.02 0.02) = 0.004% HA LEU 71 - HG2 MET 26 11.87 +/- 1.39 3.674% * 0.0692% (0.68 1.0 1.00 0.02 0.02) = 0.003% HA LEU 35 - HG2 MET 26 9.75 +/- 1.42 5.715% * 0.0176% (0.17 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 94 - HG2 MET 26 21.52 +/- 6.02 0.975% * 0.0987% (0.97 1.0 1.00 0.02 0.02) = 0.001% HB THR 85 - HG2 MET 26 19.44 +/- 1.18 0.584% * 0.0378% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HG2 MET 26 57.62 +/-15.35 0.171% * 0.0530% (0.52 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.04 A, kept. Peak 801 (2.42, 2.95, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.984, support = 5.43, residual support = 168.3: O T HG3 MET 26 - HG2 MET 26 1.75 +/- 0.00 99.870% * 99.7940% (0.98 10.0 10.00 5.43 168.33) = 100.000% kept T HB3 ASP- 55 - HG2 MET 26 22.73 +/- 2.37 0.055% * 0.1752% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 83 - HG2 MET 26 19.73 +/- 1.72 0.076% * 0.0309% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 0.961, support = 5.31, residual support = 162.5: O T HB2 MET 26 - HG2 MET 26 2.47 +/- 0.17 52.313% * 75.2468% (0.97 10.0 10.00 5.43 168.33) = 95.360% kept HB2 LEU 68 - HG2 MET 26 6.29 +/- 1.28 9.844% * 8.6488% (0.99 1.0 1.00 2.25 46.84) = 2.062% kept HG LEU 68 - HG2 MET 26 5.95 +/- 0.93 5.282% * 13.4604% (0.97 1.0 1.00 3.58 46.84) = 1.722% kept HG2 PRO 23 - HG2 MET 26 3.89 +/- 1.26 23.669% * 1.2859% (0.13 1.0 1.00 2.48 26.95) = 0.737% kept HG2 GLU- 3 - HG2 MET 26 9.79 +/- 1.75 4.929% * 0.9485% (0.93 1.0 1.00 0.26 0.02) = 0.113% kept QG GLU- 98 - HG2 MET 26 19.10 +/- 6.26 0.977% * 0.0726% (0.93 1.0 1.00 0.02 0.02) = 0.002% HB ILE 48 - HG2 MET 26 10.59 +/- 2.23 1.214% * 0.0288% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 36 - HG2 MET 26 11.79 +/- 1.65 0.619% * 0.0466% (0.60 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 36 - HG2 MET 26 12.13 +/- 1.70 0.652% * 0.0344% (0.44 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 19 - HG2 MET 26 15.40 +/- 1.06 0.222% * 0.0768% (0.99 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG2 MET 26 22.17 +/- 6.31 0.153% * 0.0752% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG2 MET 26 18.93 +/- 1.49 0.126% * 0.0752% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.908, support = 5.31, residual support = 163.1: O T HB3 MET 26 - HG2 MET 26 2.57 +/- 0.20 47.544% * 94.8611% (0.93 10.0 10.00 5.39 168.33) = 96.326% kept HG3 PRO 23 - HG2 MET 26 2.97 +/- 1.07 41.443% * 4.0955% (0.25 1.0 1.00 3.28 26.95) = 3.625% kept HB3 LYS+ 34 - HG2 MET 26 5.51 +/- 1.23 6.648% * 0.1983% (0.44 1.0 1.00 0.09 0.02) = 0.028% T HB2 LYS+ 33 - HG2 MET 26 8.25 +/- 1.36 1.911% * 0.4496% (0.44 1.0 10.00 0.02 0.02) = 0.018% HB ILE 9 - HG2 MET 26 13.46 +/- 2.28 0.585% * 0.0608% (0.60 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 19 - HG2 MET 26 14.33 +/- 1.09 0.301% * 0.0870% (0.86 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HG2 MET 26 13.75 +/- 2.62 0.454% * 0.0376% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG2 MET 26 23.01 +/- 7.50 0.176% * 0.0728% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HG2 MET 26 12.60 +/- 1.62 0.437% * 0.0250% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HG2 MET 26 19.62 +/- 1.72 0.118% * 0.0899% (0.88 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 MET 26 15.36 +/- 2.04 0.383% * 0.0223% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.48 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 = 5.13, residual support = 121.8: O T HB2 MET 46 - HB3 MET 46 1.75 +/- 0.00 92.388% * 98.7619% (0.56 10.0 10.00 5.13 121.79) = 99.991% kept HB3 GLU- 36 - HB3 MET 46 5.82 +/- 1.76 6.307% * 0.0988% (0.56 1.0 1.00 0.02 0.02) = 0.007% T HG3 PRO 23 - HB3 MET 46 14.95 +/- 1.61 0.170% * 0.9876% (0.56 1.0 10.00 0.02 0.02) = 0.002% HB2 LYS+ 33 - HB3 MET 46 9.41 +/- 1.50 0.767% * 0.0819% (0.46 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 71 - HB3 MET 46 14.09 +/- 1.54 0.205% * 0.0349% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HB3 MET 46 15.42 +/- 2.09 0.162% * 0.0349% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.83 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 = 0.777, support = 5.13, residual support = 121.6: O T HB3 MET 46 - HB2 MET 46 1.75 +/- 0.00 90.166% * 96.4417% (0.78 10.0 10.00 5.13 121.79) = 99.848% kept HG2 LYS+ 32 - HB2 MET 46 7.95 +/- 2.60 3.984% * 2.3873% (0.55 1.0 1.00 0.71 4.03) = 0.109% kept HB2 LEU 35 - HB2 MET 46 6.99 +/- 1.84 3.459% * 1.0177% (0.79 1.0 1.00 0.21 0.02) = 0.040% HG LEU 35 - HB2 MET 46 7.84 +/- 2.26 2.116% * 0.0975% (0.79 1.0 1.00 0.02 0.02) = 0.002% HB2 LEU 50 - HB2 MET 46 12.45 +/- 1.20 0.275% * 0.0557% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.84 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 = 0.658, support = 4.25, residual support = 120.3: O T HG2 MET 46 - HB2 MET 46 2.59 +/- 0.27 73.808% * 95.3667% (0.66 10.0 10.00 4.30 121.79) = 98.813% kept T HG3 GLU- 36 - HB2 MET 46 7.57 +/- 2.80 23.416% * 3.5887% (0.24 1.0 10.00 0.20 0.02) = 1.180% kept T HG2 PRO 23 - HB2 MET 46 16.15 +/- 1.83 0.360% * 0.8291% (0.58 1.0 10.00 0.02 0.02) = 0.004% HG2 GLN 49 - HB2 MET 46 9.70 +/- 1.55 1.729% * 0.1054% (0.73 1.0 1.00 0.02 0.02) = 0.003% QG GLU- 94 - HB2 MET 46 14.28 +/- 3.37 0.687% * 0.1102% (0.77 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.52 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 = 4.51, residual support = 121.7: O HG2 MET 46 - HB3 MET 46 2.78 +/- 0.30 75.538% * 97.4249% (0.48 10.0 4.51 121.79) = 99.930% kept HG2 GLN 49 - HB3 MET 46 10.21 +/- 1.56 1.819% * 2.3419% (0.53 1.0 0.44 0.02) = 0.058% HG3 GLU- 36 - HB3 MET 46 6.74 +/- 2.29 21.355% * 0.0360% (0.18 1.0 0.02 0.02) = 0.010% QG GLU- 94 - HB3 MET 46 14.26 +/- 3.68 0.814% * 0.1126% (0.56 1.0 0.02 0.02) = 0.001% HG2 PRO 23 - HB3 MET 46 15.61 +/- 1.72 0.474% * 0.0847% (0.42 1.0 0.02 0.02) = 0.001% Distance limit 3.77 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 = 6.15, residual support = 121.3: O T HA MET 46 - HB3 MET 46 2.88 +/- 0.14 87.578% * 97.4805% (0.56 10.0 10.00 6.17 121.79) = 99.635% kept HA THR 11 - HB3 MET 46 6.79 +/- 1.61 12.422% * 2.5195% (0.42 1.0 1.00 0.69 0.02) = 0.365% kept Distance limit 3.85 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 = 5.92, residual support = 121.6: O T HA MET 46 - HB2 MET 46 2.60 +/- 0.24 85.277% * 98.9497% (0.77 10.0 10.00 5.93 121.79) = 99.817% kept HA THR 11 - HB2 MET 46 6.24 +/- 1.84 14.723% * 1.0503% (0.58 1.0 1.00 0.28 0.02) = 0.183% kept Distance limit 3.89 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 = 5.26, residual support = 121.3: O T HA MET 46 - HG2 MET 46 3.23 +/- 0.48 73.296% * 98.9405% (0.69 10.0 10.00 5.27 121.79) = 99.611% kept HA THR 11 - HG2 MET 46 5.77 +/- 1.81 26.704% * 1.0595% (0.52 1.0 1.00 0.28 0.02) = 0.389% kept Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 818 (5.11, 2.01, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 5.79, residual support = 121.8: O HA MET 46 - HG3 MET 46 2.90 +/- 0.74 84.177% * 99.7553% (0.69 10.0 5.79 121.79) = 99.986% kept HA THR 11 - HG3 MET 46 6.44 +/- 1.79 13.829% * 0.0751% (0.52 1.0 0.02 0.02) = 0.012% HA THR 11 - HB2 GLU- 19 13.60 +/- 1.67 1.445% * 0.0728% (0.50 1.0 0.02 0.02) = 0.001% HA MET 46 - HB2 GLU- 19 17.35 +/- 2.21 0.549% * 0.0968% (0.66 1.0 0.02 0.02) = 0.001% Distance limit 3.84 A violated in 0 structures by 0.02 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 = 35.2: O HA MET 18 - QG MET 18 2.64 +/- 0.41 96.085% * 99.7234% (0.17 10.0 3.31 35.23) = 99.998% kept HA SER 27 - QG MET 18 16.93 +/- 1.23 0.544% * 0.0766% (0.13 1.0 0.02 0.02) = 0.000% HA ARG+ 47 - QG MET 18 12.57 +/- 1.51 1.111% * 0.0360% (0.06 1.0 0.02 0.02) = 0.000% HA SER 67 - QG MET 18 17.73 +/- 1.86 0.541% * 0.0597% (0.10 1.0 0.02 0.02) = 0.000% HA LEU 61 - QG MET 18 16.28 +/- 1.78 0.531% * 0.0597% (0.10 1.0 0.02 0.02) = 0.000% HA ASN 88 - QG MET 18 15.21 +/- 2.87 0.867% * 0.0263% (0.05 1.0 0.02 0.02) = 0.000% HA ASP- 63 - QG MET 18 19.57 +/- 1.49 0.322% * 0.0185% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.55 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 = 35.2: O T QG MET 18 - QB MET 18 2.08 +/- 0.04 96.461% * 99.7852% (0.83 10.0 10.00 3.00 35.23) = 99.999% kept HB3 HIS 80 - QB MET 18 9.10 +/- 1.63 1.831% * 0.0256% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - QB MET 18 11.45 +/- 0.52 0.592% * 0.0473% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QB MET 18 15.19 +/- 2.31 0.315% * 0.0744% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - QB MET 18 17.25 +/- 4.13 0.544% * 0.0320% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 90 - QB MET 18 17.05 +/- 2.83 0.257% * 0.0355% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 5.42, residual support = 129.6: O T HB2 TYR 5 - HA TYR 5 2.61 +/- 0.12 98.884% * 99.9316% (0.73 10.0 10.00 5.42 129.64) = 100.000% kept HG2 GLU- 36 - HA TYR 5 17.36 +/- 1.48 0.362% * 0.0486% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 51 - HA TYR 5 13.48 +/- 0.70 0.755% * 0.0198% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.681, support = 4.83, residual support = 114.8: O T HB3 TYR 5 - HA TYR 5 3.06 +/- 0.09 53.153% * 58.4814% (0.73 10.0 10.00 4.75 129.64) = 79.966% kept HB3 ASP- 75 - HA TYR 5 4.03 +/- 0.90 31.566% * 12.8495% (0.56 1.0 1.00 5.75 59.41) = 10.434% kept T HB3 ASP- 6 - HA TYR 5 5.04 +/- 0.51 13.106% * 28.4660% (0.36 1.0 10.00 4.45 50.93) = 9.598% kept QG MET 18 - HA TYR 5 13.20 +/- 1.36 0.766% * 0.0425% (0.53 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS 80 - HA TYR 5 15.18 +/- 0.78 0.435% * 0.0540% (0.68 1.0 1.00 0.02 0.02) = 0.001% QE LYS+ 99 - HA TYR 5 24.03 +/- 7.33 0.442% * 0.0262% (0.33 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HA TYR 5 16.05 +/- 1.23 0.397% * 0.0240% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HA TYR 5 25.31 +/- 5.05 0.134% * 0.0564% (0.71 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.759, support = 4.69, residual support = 124.6: O T HA TYR 5 - HB3 TYR 5 3.06 +/- 0.09 56.691% * 80.1171% (0.79 10.0 10.00 4.75 129.64) = 94.425% kept T HA TYR 5 - HB3 ASP- 6 5.04 +/- 0.51 14.231% * 12.8443% (0.13 1.0 10.00 4.45 50.93) = 3.800% kept HA LYS+ 21 - HB3 TYR 5 5.56 +/- 0.46 10.742% * 5.7517% (0.65 1.0 1.00 1.73 4.80) = 1.284% kept HA LYS+ 21 - HB3 ASP- 6 4.69 +/- 0.59 18.337% * 1.2869% (0.10 1.0 1.00 2.42 42.74) = 0.491% kept Distance limit 4.00 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 = 0.587, support = 5.4, residual support = 128.7: O T HA TYR 5 - HB2 TYR 5 2.61 +/- 0.12 69.029% * 93.0891% (0.59 10.0 10.00 5.42 129.64) = 99.040% kept HA TYR 5 - HB2 ASP- 6 4.84 +/- 0.62 12.754% * 2.2121% (0.06 1.0 1.00 4.42 50.93) = 0.435% kept HA LYS+ 21 - HB2 TYR 5 5.97 +/- 0.33 6.129% * 3.8174% (0.28 1.0 1.00 1.73 4.80) = 0.361% kept HA LYS+ 21 - HB2 ASP- 6 4.78 +/- 0.43 12.088% * 0.8814% (0.03 1.0 1.00 3.72 42.74) = 0.164% kept Distance limit 4.00 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 = 5.97, residual support = 178.1: O T HB3 TYR 22 - HB2 TYR 22 1.75 +/- 0.00 98.855% * 99.7004% (0.58 10.0 10.00 5.97 178.10) = 99.999% kept HB2 GLN 49 - HB2 TYR 22 12.28 +/- 1.11 0.320% * 0.0986% (0.57 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 19 - HB2 TYR 22 12.13 +/- 0.70 0.310% * 0.0805% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - HB2 TYR 22 16.79 +/- 1.64 0.127% * 0.1006% (0.58 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 46 - HB2 TYR 22 12.05 +/- 1.85 0.388% * 0.0199% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 5.97, residual support = 178.1: O T HB2 TYR 22 - HB3 TYR 22 1.75 +/- 0.00 100.000% *100.0000% (0.60 10.0 10.00 5.97 178.10) = 100.000% kept Distance limit 3.06 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 = 6.75, residual support = 178.1: O T HA TYR 22 - HB3 TYR 22 3.08 +/- 0.01 93.519% * 99.8656% (0.60 10.0 10.00 6.75 178.10) = 99.996% kept HA LEU 50 - HB3 TYR 22 8.88 +/- 1.03 4.538% * 0.0414% (0.25 1.0 1.00 0.02 0.64) = 0.002% HA ALA 81 - HB3 TYR 22 11.47 +/- 0.94 1.944% * 0.0930% (0.56 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.91 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 = 6.77, residual support = 178.1: O T HA TYR 22 - HB2 TYR 22 2.61 +/- 0.06 96.155% * 99.8656% (0.58 10.0 10.00 6.77 178.10) = 99.998% kept HA ALA 81 - HB2 TYR 22 11.38 +/- 1.10 1.278% * 0.0930% (0.54 1.0 1.00 0.02 0.02) = 0.001% HA LEU 50 - HB2 TYR 22 9.45 +/- 1.28 2.567% * 0.0414% (0.24 1.0 1.00 0.02 0.64) = 0.001% Distance limit 3.77 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 = 6.77, residual support = 178.1: O T HB2 TYR 22 - HA TYR 22 2.61 +/- 0.06 100.000% *100.0000% (0.94 10.0 10.00 6.77 178.10) = 100.000% kept Distance limit 3.88 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 = 3.8, residual support = 75.5: O T QB TYR 77 - HA TYR 77 2.49 +/- 0.13 91.655% * 95.9478% (0.92 10.0 10.00 3.80 75.54) = 99.855% kept HD2 ARG+ 74 - HA TYR 77 8.00 +/- 0.79 3.183% * 3.9354% (0.95 1.0 1.00 0.80 49.38) = 0.142% kept HA ARG+ 74 - HA TYR 77 7.47 +/- 0.61 3.799% * 0.0409% (0.39 1.0 1.00 0.02 49.38) = 0.002% HB2 HIS 80 - HA TYR 77 10.26 +/- 0.48 1.362% * 0.0760% (0.73 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.51 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 = 3.8, residual support = 75.5: O T HA TYR 77 - QB TYR 77 2.49 +/- 0.13 97.471% * 99.7502% (0.71 10.0 10.00 3.80 75.54) = 99.999% kept HA SER 103 - QB TYR 77 25.76 +/- 8.45 0.806% * 0.0585% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA MET 102 - QB TYR 77 24.50 +/- 7.72 0.834% * 0.0503% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - QB TYR 77 32.54 +/-11.34 0.343% * 0.0627% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - QB TYR 77 18.47 +/- 2.42 0.328% * 0.0319% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - QB TYR 77 46.01 +/-13.98 0.217% * 0.0463% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.994, support = 4.73, residual support = 52.2: O T HB3 TYR 100 - HA TYR 100 2.99 +/- 0.11 69.786% * 98.0408% (1.00 10.0 10.00 4.74 52.27) = 99.844% kept HB2 ASP- 83 - HA SER 45 6.55 +/- 0.94 8.382% * 1.0940% (0.19 1.0 1.00 1.18 0.02) = 0.134% kept T HB3 TYR 100 - HA PHE 91 16.67 +/- 5.57 1.978% * 0.4102% (0.42 1.0 10.00 0.02 0.02) = 0.012% HB2 ASP- 83 - HA PHE 91 10.98 +/- 2.11 8.319% * 0.0314% (0.32 1.0 1.00 0.02 0.02) = 0.004% T HB3 TYR 100 - HA SER 45 18.83 +/- 5.80 0.937% * 0.2422% (0.25 1.0 10.00 0.02 0.02) = 0.003% HB2 ASP- 83 - HA TYR 100 18.04 +/- 5.95 1.034% * 0.0751% (0.76 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 33 - HA TYR 100 20.62 +/- 7.43 1.781% * 0.0335% (0.34 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 33 - HA SER 45 8.80 +/- 3.27 6.362% * 0.0083% (0.08 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 33 - HA PHE 91 18.20 +/- 4.30 0.694% * 0.0140% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HA TYR 100 31.09 +/- 8.04 0.298% * 0.0303% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HA PHE 91 23.46 +/- 4.59 0.320% * 0.0127% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HA SER 45 26.09 +/- 1.34 0.111% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.976, support = 4.25, residual support = 52.2: O T HB2 TYR 100 - HA TYR 100 2.77 +/- 0.16 68.107% * 97.9222% (0.98 10.0 10.00 4.26 52.27) = 99.810% kept HD3 ARG+ 47 - HA SER 45 7.64 +/- 2.14 10.587% * 1.0800% (0.18 1.0 1.00 1.21 0.02) = 0.171% kept T HB2 TYR 100 - HA PHE 91 17.28 +/- 5.85 1.849% * 0.4097% (0.41 1.0 10.00 0.02 0.02) = 0.011% T HB2 TYR 100 - HA SER 45 19.40 +/- 6.02 0.917% * 0.2420% (0.24 1.0 10.00 0.02 0.02) = 0.003% HD3 ARG+ 47 - HA PHE 91 11.09 +/- 3.34 2.602% * 0.0303% (0.30 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 32 - HA SER 45 7.22 +/- 3.70 9.513% * 0.0062% (0.06 1.0 1.00 0.02 0.02) = 0.001% HD3 ARG+ 47 - HA TYR 100 20.36 +/- 5.87 0.794% * 0.0725% (0.72 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 32 - HA PHE 91 15.72 +/- 4.86 3.871% * 0.0104% (0.10 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 32 - HA TYR 100 19.90 +/- 5.71 0.552% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA TYR 100 27.38 +/- 5.69 0.146% * 0.0686% (0.69 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA PHE 91 20.11 +/- 3.76 0.300% * 0.0287% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA TYR 100 27.92 +/- 6.36 0.161% * 0.0526% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA PHE 91 21.35 +/- 3.40 0.228% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 58 - HA SER 45 19.87 +/- 2.16 0.224% * 0.0170% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HA SER 45 21.54 +/- 0.61 0.148% * 0.0130% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 52.3: O T HB2 TYR 100 - HB3 TYR 100 1.75 +/- 0.00 99.596% * 99.7772% (0.98 10.0 10.00 3.44 52.27) = 100.000% kept HD3 ARG+ 47 - HB3 TYR 100 20.55 +/- 5.16 0.150% * 0.0739% (0.73 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HB3 TYR 100 20.01 +/- 5.80 0.155% * 0.0254% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - HB3 TYR 100 28.16 +/- 6.17 0.058% * 0.0536% (0.53 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 58 - HB3 TYR 100 27.59 +/- 5.13 0.041% * 0.0699% (0.69 1.0 1.00 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 = 52.3: O T HB3 TYR 100 - HB2 TYR 100 1.75 +/- 0.00 99.299% * 99.8306% (0.99 10.0 10.00 3.44 52.27) = 100.000% kept HE3 LYS+ 33 - HB2 TYR 100 21.37 +/- 7.64 0.312% * 0.0452% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 83 - HB2 TYR 100 18.64 +/- 5.73 0.186% * 0.0652% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HB2 TYR 100 31.78 +/- 7.82 0.072% * 0.0414% (0.41 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB2 TYR 100 30.51 +/- 8.05 0.131% * 0.0176% (0.18 1.0 1.00 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 = 0.997, support = 4.73, residual support = 52.3: O T HA TYR 100 - HB3 TYR 100 2.99 +/- 0.11 89.726% * 98.2248% (1.00 10.0 10.00 4.74 52.27) = 99.963% kept T HA PHE 91 - HB3 TYR 100 16.67 +/- 5.57 2.515% * 0.7883% (0.80 1.0 10.00 0.02 0.02) = 0.022% T HA SER 45 - HB3 TYR 100 18.83 +/- 5.80 1.202% * 0.7523% (0.76 1.0 10.00 0.02 0.02) = 0.010% HA LYS+ 20 - HB3 TYR 100 23.32 +/- 8.59 4.498% * 0.0715% (0.73 1.0 1.00 0.02 0.02) = 0.004% HA THR 41 - HB3 TYR 100 19.78 +/- 7.41 1.396% * 0.0336% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB THR 10 - HB3 TYR 100 21.40 +/- 4.88 0.371% * 0.0854% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB3 TYR 100 27.07 +/- 7.26 0.292% * 0.0441% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.997, support = 4.26, residual support = 52.3: O T HA TYR 100 - HB2 TYR 100 2.77 +/- 0.16 93.824% * 98.2248% (1.00 10.0 10.00 4.26 52.27) = 99.967% kept T HA PHE 91 - HB2 TYR 100 17.28 +/- 5.85 2.539% * 0.7883% (0.80 1.0 10.00 0.02 0.02) = 0.022% T HA SER 45 - HB2 TYR 100 19.40 +/- 6.02 1.249% * 0.7523% (0.76 1.0 10.00 0.02 0.02) = 0.010% HA LYS+ 20 - HB2 TYR 100 23.90 +/- 8.42 1.101% * 0.0715% (0.73 1.0 1.00 0.02 0.02) = 0.001% HA THR 41 - HB2 TYR 100 20.26 +/- 7.43 0.828% * 0.0336% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB THR 10 - HB2 TYR 100 22.02 +/- 4.91 0.273% * 0.0854% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB2 TYR 100 27.60 +/- 7.23 0.186% * 0.0441% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 75.0: O T HB2 TYR 107 - HA TYR 107 2.91 +/- 0.05 97.186% * 98.4948% (0.92 10.0 10.00 4.31 75.04) = 99.991% kept T HB2 TYR 107 - HA SER 113 19.88 +/- 3.53 1.167% * 0.6351% (0.60 1.0 10.00 0.02 0.02) = 0.008% T HB2 ASN 12 - HA TYR 107 31.42 +/- 8.11 0.158% * 0.3360% (0.31 1.0 10.00 0.02 0.02) = 0.001% HB2 PHE 91 - HA TYR 107 29.16 +/- 8.31 0.639% * 0.0518% (0.49 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA TYR 107 32.18 +/- 9.60 0.411% * 0.0558% (0.52 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA TYR 107 32.88 +/- 9.55 0.195% * 0.0854% (0.80 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASN 12 - HA SER 113 47.02 +/- 9.65 0.037% * 0.2166% (0.20 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HA SER 113 48.40 +/-13.01 0.081% * 0.0551% (0.52 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 47 - HA SER 113 47.86 +/-11.50 0.069% * 0.0360% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 91 - HA SER 113 44.95 +/- 9.06 0.057% * 0.0334% (0.31 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 75.0: O T HB3 TYR 107 - HA TYR 107 2.92 +/- 0.05 86.958% * 98.0259% (0.91 10.0 10.00 4.31 75.04) = 99.976% kept T HB3 TYR 107 - HA SER 113 19.06 +/- 3.52 2.205% * 0.6321% (0.59 1.0 10.00 0.02 0.02) = 0.016% HB2 ASP- 55 - HA SER 113 53.98 +/-17.67 3.362% * 0.0511% (0.48 1.0 1.00 0.02 0.02) = 0.002% HE2 LYS+ 33 - HA TYR 107 30.95 +/-10.07 1.076% * 0.0936% (0.87 1.0 1.00 0.02 0.02) = 0.001% HB2 PHE 51 - HA TYR 107 36.56 +/-12.56 0.919% * 0.0987% (0.92 1.0 1.00 0.02 0.02) = 0.001% HB2 PHE 51 - HA SER 113 51.49 +/-15.45 0.718% * 0.0636% (0.59 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 55 - HA TYR 107 40.06 +/-13.87 0.470% * 0.0792% (0.74 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA SER 113 46.18 +/-13.32 0.425% * 0.0603% (0.56 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA TYR 107 37.63 +/-12.88 0.268% * 0.0936% (0.87 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HA TYR 107 34.09 +/-10.20 0.254% * 0.0887% (0.83 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA SER 113 52.16 +/-16.44 0.334% * 0.0603% (0.56 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASP- 63 - HA SER 113 49.38 +/-13.77 0.161% * 0.1117% (0.10 1.0 10.00 0.02 0.02) = 0.000% T HB2 ASP- 70 - HA SER 113 51.56 +/-15.23 0.125% * 0.1117% (0.10 1.0 10.00 0.02 0.02) = 0.000% T HB2 ASP- 30 - HA SER 113 48.47 +/-13.32 0.104% * 0.1117% (0.10 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HA TYR 107 33.30 +/- 9.65 0.665% * 0.0173% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HA TYR 107 34.44 +/-10.40 0.662% * 0.0173% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HA TYR 107 29.08 +/- 8.44 0.683% * 0.0153% (0.14 1.0 1.00 0.02 0.02) = 0.000% T HB3 PHE 16 - HA SER 113 50.34 +/-11.99 0.036% * 0.1590% (0.15 1.0 10.00 0.02 0.02) = 0.000% HG2 MET 26 - HA SER 113 49.38 +/-13.79 0.095% * 0.0572% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HA TYR 107 35.46 +/-10.59 0.188% * 0.0247% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HA TYR 107 37.07 +/-11.26 0.233% * 0.0173% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HA SER 113 44.75 +/- 9.30 0.057% * 0.0098% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 75.0: O T HB2 TYR 107 - HB3 TYR 107 1.75 +/- 0.00 99.782% * 99.1176% (0.91 10.0 10.00 4.00 75.04) = 100.000% kept T HB2 ASN 12 - HB3 TYR 107 31.40 +/- 7.75 0.032% * 0.6079% (0.56 1.0 10.00 0.02 0.02) = 0.000% HB2 PHE 91 - HB3 TYR 107 29.18 +/- 7.93 0.085% * 0.0821% (0.75 1.0 1.00 0.02 0.02) = 0.000% HD2 ARG+ 47 - HB3 TYR 107 32.23 +/- 9.14 0.058% * 0.0860% (0.79 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 TYR 107 33.15 +/- 9.16 0.042% * 0.1064% (0.98 1.0 1.00 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 = 75.0: O T HB3 TYR 107 - HB2 TYR 107 1.75 +/- 0.00 97.620% * 98.9778% (0.98 10.0 10.00 4.00 75.04) = 99.999% kept T HB3 PHE 91 - HB2 TYR 107 28.55 +/- 7.88 0.155% * 0.2208% (0.22 1.0 10.00 0.02 0.02) = 0.000% T HB3 PHE 91 - HB2 ASN 12 10.41 +/- 2.37 0.677% * 0.0432% (0.04 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 TYR 107 30.40 +/- 9.74 0.261% * 0.0860% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 TYR 107 36.10 +/-11.78 0.104% * 0.0983% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 TYR 107 39.56 +/-13.27 0.069% * 0.0890% (0.88 1.0 1.00 0.02 0.02) = 0.000% T HB3 TYR 107 - HB2 ASN 12 31.40 +/- 7.75 0.031% * 0.1934% (0.19 1.0 10.00 0.02 0.02) = 0.000% HG2 MET 26 - HB2 TYR 107 33.77 +/- 9.75 0.045% * 0.0957% (0.95 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 ASN 12 15.18 +/- 3.96 0.244% * 0.0168% (0.17 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 TYR 107 37.27 +/-12.11 0.044% * 0.0860% (0.86 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 ASN 12 15.95 +/- 2.25 0.159% * 0.0192% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HB2 ASN 12 19.02 +/- 1.94 0.086% * 0.0187% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 ASN 12 20.68 +/- 3.42 0.077% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB2 ASN 12 20.57 +/- 2.35 0.069% * 0.0168% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ASN 12 12.26 +/- 1.08 0.321% * 0.0034% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 TYR 107 34.85 +/-10.02 0.038% * 0.0174% (0.17 1.0 1.00 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 = 75.0: O QD TYR 107 - HB2 TYR 107 2.51 +/- 0.19 97.672% * 99.7258% (0.75 10.0 4.46 75.04) = 99.998% kept HD22 ASN 29 - HB2 TYR 107 32.74 +/- 9.29 0.892% * 0.1234% (0.93 1.0 0.02 0.02) = 0.001% QD TYR 100 - HB2 TYR 107 18.81 +/- 2.43 0.323% * 0.0896% (0.68 1.0 0.02 0.02) = 0.000% QD TYR 100 - HB2 ASN 12 16.96 +/- 4.88 0.650% * 0.0175% (0.13 1.0 0.02 0.02) = 0.000% HD22 ASN 29 - HB2 ASN 12 18.77 +/- 2.48 0.295% * 0.0241% (0.18 1.0 0.02 0.02) = 0.000% QD TYR 107 - HB2 ASN 12 27.68 +/- 7.03 0.167% * 0.0195% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.52 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 = 75.0: O T HA TYR 107 - HB3 TYR 107 2.92 +/- 0.05 94.305% * 98.4590% (0.97 10.0 10.00 4.31 75.04) = 99.971% kept T HA SER 113 - HB3 TYR 107 19.06 +/- 3.52 2.390% * 1.0023% (0.98 1.0 10.00 0.02 0.02) = 0.026% HA SER 103 - HB3 TYR 107 12.88 +/- 1.32 1.262% * 0.0996% (0.98 1.0 1.00 0.02 0.02) = 0.001% HA GLN 56 - HB3 TYR 107 37.82 +/-13.07 0.947% * 0.0650% (0.64 1.0 1.00 0.02 0.02) = 0.001% T HA ASP- 70 - HB3 TYR 107 38.16 +/-11.67 0.139% * 0.1759% (0.17 1.0 10.00 0.02 0.02) = 0.000% HA TYR 77 - HB3 TYR 107 37.69 +/-13.09 0.560% * 0.0343% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB3 TYR 107 30.50 +/- 7.85 0.180% * 0.0950% (0.93 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB3 TYR 107 35.29 +/-10.66 0.217% * 0.0690% (0.68 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 3.69, residual support = 60.9: O HG2 GLU- 3 - HG3 GLU- 3 1.75 +/- 0.00 96.063% * 99.2072% (0.94 10.0 3.69 60.85) = 99.997% kept HB2 LEU 68 - HG3 GLU- 3 8.00 +/- 1.08 1.239% * 0.0898% (0.85 1.0 0.02 0.02) = 0.001% HG LEU 68 - HG3 GLU- 3 9.44 +/- 1.11 0.820% * 0.0966% (0.92 1.0 0.02 0.02) = 0.001% HB2 MET 26 - HG3 GLU- 3 9.89 +/- 1.14 0.662% * 0.0966% (0.92 1.0 0.02 0.02) = 0.001% HG2 PRO 23 - HG3 GLU- 3 9.45 +/- 0.54 0.636% * 0.0309% (0.29 1.0 0.02 2.77) = 0.000% HG3 GLU- 19 - HG3 GLU- 3 15.95 +/- 1.82 0.149% * 0.0898% (0.85 1.0 0.02 0.02) = 0.000% HG3 GLU- 36 - HG3 GLU- 3 21.65 +/- 1.98 0.056% * 0.0727% (0.69 1.0 0.02 0.02) = 0.000% QG GLU- 101 - HG3 GLU- 3 28.05 +/- 6.68 0.048% * 0.0801% (0.76 1.0 0.02 0.02) = 0.000% QG GLU- 89 - HG3 GLU- 3 24.42 +/- 1.25 0.037% * 0.0966% (0.92 1.0 0.02 0.02) = 0.000% QG GLU- 98 - HG3 GLU- 3 25.51 +/- 4.95 0.043% * 0.0727% (0.69 1.0 0.02 0.02) = 0.000% HB ILE 48 - HG3 GLU- 3 16.96 +/- 1.59 0.114% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% HB2 GLU- 36 - HG3 GLU- 3 21.10 +/- 1.47 0.058% * 0.0341% (0.32 1.0 0.02 0.02) = 0.000% HG2 GLN 49 - HG3 GLU- 3 19.18 +/- 0.97 0.075% * 0.0154% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 2.54 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 = 0.822, support = 4.08, residual support = 60.5: O T HA GLU- 3 - HG3 GLU- 3 2.73 +/- 0.13 84.950% * 84.6092% (0.82 10.0 10.00 4.09 60.85) = 98.961% kept HB THR 2 - HG3 GLU- 3 7.30 +/- 0.17 4.481% * 8.6852% (0.82 1.0 1.00 2.05 23.34) = 0.536% kept HA THR 2 - HG3 GLU- 3 6.52 +/- 0.04 6.376% * 5.7026% (0.32 1.0 1.00 3.43 23.34) = 0.501% kept T HA GLU- 101 - HG3 GLU- 3 30.67 +/- 7.61 0.143% * 0.5522% (0.54 1.0 10.00 0.02 0.02) = 0.001% HA1 GLY 76 - HG3 GLU- 3 10.83 +/- 1.20 1.526% * 0.0301% (0.29 1.0 1.00 0.02 0.02) = 0.001% HA MET 26 - HG3 GLU- 3 10.83 +/- 1.25 1.886% * 0.0243% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA ALA 116 - HG3 GLU- 3 61.97 +/-18.57 0.175% * 0.0923% (0.90 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 GLU- 3 29.55 +/- 6.12 0.112% * 0.0846% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HG3 GLU- 3 28.28 +/- 1.29 0.079% * 0.0973% (0.95 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 GLU- 3 29.36 +/- 4.13 0.082% * 0.0846% (0.82 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HG3 GLU- 3 28.00 +/- 6.16 0.119% * 0.0243% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HG3 GLU- 3 29.50 +/- 1.23 0.069% * 0.0132% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.648, support = 3.69, residual support = 37.3: O T HA GLU- 101 - QG GLU- 101 2.64 +/- 0.54 34.298% * 30.4528% (0.48 10.0 10.00 2.99 15.53) = 49.491% kept O T HA GLU- 3 - HG2 GLU- 3 3.29 +/- 0.19 19.594% * 51.9388% (0.82 10.0 10.00 4.45 60.85) = 48.222% kept HA LYS+ 99 - QG GLU- 98 5.08 +/- 0.78 6.101% * 4.4341% (0.57 1.0 1.00 2.48 6.13) = 1.282% kept HA THR 2 - HG2 GLU- 3 6.32 +/- 0.07 2.774% * 3.5865% (0.32 1.0 1.00 3.51 23.34) = 0.471% kept HB THR 2 - HG2 GLU- 3 7.65 +/- 0.17 1.534% * 5.1758% (0.82 1.0 1.00 1.99 23.34) = 0.376% kept T HA GLU- 101 - QG GLU- 98 7.48 +/- 1.59 5.494% * 0.2335% (0.37 1.0 10.00 0.02 0.02) = 0.061% HA LYS+ 99 - QG GLU- 101 7.39 +/- 0.91 1.778% * 0.5533% (0.74 1.0 1.00 0.24 0.02) = 0.047% HB THR 85 - QG GLU- 101 17.31 +/- 7.27 4.402% * 0.0537% (0.85 1.0 1.00 0.02 0.02) = 0.011% T HA MET 26 - HG2 GLU- 3 9.46 +/- 1.25 1.153% * 0.1493% (0.24 1.0 10.00 0.02 0.02) = 0.008% T HA GLU- 101 - QG GLU- 89 17.47 +/- 5.09 0.326% * 0.2806% (0.45 1.0 10.00 0.02 0.02) = 0.004% HA LYS+ 92 - QG GLU- 98 10.74 +/- 3.30 1.992% * 0.0358% (0.57 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 92 - QG GLU- 89 8.60 +/- 1.48 1.564% * 0.0430% (0.68 1.0 1.00 0.02 0.02) = 0.003% HB THR 85 - QG GLU- 89 10.12 +/- 1.64 0.797% * 0.0495% (0.78 1.0 1.00 0.02 0.02) = 0.002% HA THR 85 - QG GLU- 101 17.14 +/- 7.29 5.256% * 0.0073% (0.12 1.0 1.00 0.02 0.02) = 0.002% T HA GLU- 3 - QG GLU- 101 28.24 +/- 6.97 0.060% * 0.4666% (0.74 1.0 10.00 0.02 0.02) = 0.001% HB THR 85 - QG GLU- 98 14.46 +/- 5.10 0.677% * 0.0412% (0.65 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 101 - HG2 GLU- 3 29.78 +/- 7.43 0.073% * 0.3390% (0.54 1.0 10.00 0.02 0.02) = 0.001% HA LYS+ 92 - QG GLU- 101 15.11 +/- 4.28 0.492% * 0.0467% (0.74 1.0 1.00 0.02 0.02) = 0.001% T HA MET 26 - QG GLU- 98 20.17 +/- 5.69 0.212% * 0.1029% (0.16 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 3 - QG GLU- 89 25.38 +/- 1.17 0.044% * 0.4300% (0.68 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 3 - HG3 GLU- 19 16.20 +/- 1.35 0.189% * 0.0987% (0.16 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 3 - QG GLU- 98 25.93 +/- 5.26 0.052% * 0.3578% (0.57 1.0 10.00 0.02 0.02) = 0.001% T HA GLU- 101 - HG3 GLU- 19 25.55 +/- 9.33 0.268% * 0.0644% (0.10 1.0 10.00 0.02 0.02) = 0.001% HA LYS+ 99 - QG GLU- 89 15.25 +/- 4.10 0.366% * 0.0430% (0.68 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 94 - QG GLU- 98 9.30 +/- 1.91 1.507% * 0.0103% (0.16 1.0 1.00 0.02 0.02) = 0.001% T HA MET 26 - QG GLU- 101 23.44 +/- 5.97 0.092% * 0.1341% (0.21 1.0 10.00 0.02 0.02) = 0.001% HA1 GLY 76 - HG2 GLU- 3 11.13 +/- 1.31 0.583% * 0.0185% (0.29 1.0 1.00 0.02 0.02) = 0.001% T HA MET 26 - QG GLU- 89 20.72 +/- 1.57 0.081% * 0.1236% (0.20 1.0 10.00 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 89 9.24 +/- 1.88 1.332% * 0.0067% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 GLU- 19 24.11 +/- 8.78 0.829% * 0.0099% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - HG3 GLU- 19 9.37 +/- 2.67 2.319% * 0.0035% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 101 26.40 +/- 8.18 0.478% * 0.0166% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 89 13.25 +/- 1.55 0.365% * 0.0124% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HG2 GLU- 3 61.48 +/-18.27 0.066% * 0.0566% (0.90 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QG GLU- 98 14.21 +/- 4.83 0.632% * 0.0056% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QG GLU- 101 14.64 +/- 2.83 0.262% * 0.0134% (0.21 1.0 1.00 0.02 0.02) = 0.000% T HA MET 26 - HG3 GLU- 19 18.01 +/- 1.07 0.121% * 0.0284% (0.05 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 GLU- 3 28.58 +/- 6.00 0.054% * 0.0519% (0.82 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 98 24.28 +/- 5.87 0.217% * 0.0127% (0.20 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - HG2 GLU- 3 28.28 +/- 4.31 0.042% * 0.0519% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HG2 GLU- 3 27.02 +/- 1.35 0.036% * 0.0597% (0.95 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 101 30.51 +/- 7.52 0.039% * 0.0467% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HG3 GLU- 19 23.69 +/- 7.22 0.568% * 0.0028% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 98 28.36 +/- 5.89 0.041% * 0.0358% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG GLU- 89 20.15 +/- 2.03 0.093% * 0.0153% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - HG3 GLU- 19 23.16 +/- 5.21 0.138% * 0.0099% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - QG GLU- 89 29.06 +/- 1.36 0.029% * 0.0430% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 101 28.54 +/- 7.21 0.047% * 0.0183% (0.29 1.0 1.00 0.02 0.02) = 0.000% HB THR 2 - HG3 GLU- 19 20.54 +/- 1.10 0.084% * 0.0099% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - HG2 GLU- 3 26.95 +/- 6.32 0.053% * 0.0149% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 98 26.21 +/- 5.88 0.054% * 0.0141% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 101 39.41 +/- 5.73 0.014% * 0.0509% (0.81 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - HG3 GLU- 19 23.24 +/- 2.19 0.058% * 0.0114% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QG GLU- 89 26.74 +/- 1.40 0.038% * 0.0169% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 89 49.00 +/- 9.53 0.010% * 0.0469% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - HG3 GLU- 19 18.65 +/- 1.01 0.112% * 0.0039% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG GLU- 98 44.21 +/- 6.43 0.010% * 0.0390% (0.62 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HG2 GLU- 3 28.25 +/- 1.36 0.032% * 0.0081% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - HG3 GLU- 19 60.14 +/-15.90 0.018% * 0.0108% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HG3 GLU- 19 24.31 +/- 1.85 0.050% * 0.0015% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.61, support = 0.02, residual support = 0.02: HG LEU 35 - HA GLU- 19 9.62 +/- 2.93 32.557% * 23.3446% (0.66 0.02 0.02) = 40.300% kept HB2 LEU 35 - HA GLU- 19 10.65 +/- 2.65 23.510% * 23.3446% (0.66 0.02 0.02) = 29.101% kept HB3 MET 46 - HA GLU- 19 13.94 +/- 2.10 10.513% * 26.9723% (0.76 0.02 0.02) = 15.036% kept HB2 LEU 50 - HA GLU- 19 12.06 +/- 2.03 18.389% * 8.6262% (0.24 0.02 0.02) = 8.411% kept HG2 LYS+ 32 - HA GLU- 19 14.87 +/- 2.32 7.851% * 11.4900% (0.32 0.02 0.02) = 4.783% kept QB GLU- 3 - HA GLU- 19 15.19 +/- 0.89 7.180% * 6.2223% (0.18 0.02 0.02) = 2.369% kept Distance limit 4.20 A violated in 19 structures by 3.62 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 = 108.6: O T HB3 GLU- 19 - HA GLU- 19 2.83 +/- 0.30 95.145% * 99.2350% (0.79 10.0 10.00 4.90 108.57) = 99.988% kept T QB GLU- 94 - HA GLU- 19 19.55 +/- 5.37 1.852% * 0.5233% (0.41 1.0 10.00 0.02 0.02) = 0.010% HB2 LEU 71 - HA GLU- 19 15.49 +/- 1.38 0.675% * 0.0831% (0.66 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 56 - HA GLU- 19 17.89 +/- 2.03 0.435% * 0.0760% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HA GLU- 19 13.81 +/- 1.94 1.044% * 0.0197% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 19 16.46 +/- 1.35 0.567% * 0.0221% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 19 21.01 +/- 1.77 0.283% * 0.0409% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.64 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 = 4.89, residual support = 108.4: O T HB2 GLU- 19 - HA GLU- 19 2.53 +/- 0.02 69.586% * 96.0289% (0.79 10.0 10.00 4.90 108.57) = 99.808% kept HB ILE 9 - HA GLU- 19 7.02 +/- 1.15 4.093% * 2.8745% (0.71 1.0 1.00 0.67 0.02) = 0.176% kept T HG3 MET 46 - HA GLU- 19 13.88 +/- 2.17 0.499% * 0.6596% (0.54 1.0 10.00 0.02 0.02) = 0.005% HB ILE 79 - HA GLU- 19 6.50 +/- 1.50 16.370% * 0.0190% (0.16 1.0 1.00 0.02 0.02) = 0.005% HG2 PRO 17 - HA GLU- 19 7.71 +/- 0.77 2.642% * 0.0582% (0.48 1.0 1.00 0.02 0.02) = 0.002% QG MET 102 - HA GLU- 19 23.38 +/- 8.78 0.896% * 0.0927% (0.76 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - HA GLU- 19 20.65 +/- 7.85 4.220% * 0.0190% (0.16 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - HA GLU- 19 12.19 +/- 1.58 0.737% * 0.0734% (0.60 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 26 - HA GLU- 19 14.12 +/- 1.08 0.415% * 0.0941% (0.77 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - HA GLU- 19 17.22 +/- 1.98 0.238% * 0.0467% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA GLU- 19 16.26 +/- 1.30 0.282% * 0.0190% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA GLU- 19 53.67 +/-14.12 0.023% * 0.0148% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 5.23, residual support = 108.3: O T HG2 GLU- 19 - HA GLU- 19 2.98 +/- 0.45 91.687% * 95.1559% (0.79 10.0 10.00 5.25 108.57) = 99.707% kept HB3 TYR 22 - HA GLU- 19 8.25 +/- 0.83 5.403% * 4.7026% (0.68 1.0 1.00 1.14 0.02) = 0.290% kept HB2 GLN 49 - HA GLU- 19 12.86 +/- 1.83 2.320% * 0.0654% (0.54 1.0 1.00 0.02 0.02) = 0.002% HB VAL 84 - HA GLU- 19 19.10 +/- 1.98 0.590% * 0.0762% (0.63 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.70 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 = 0.779, support = 4.89, residual support = 108.4: O T HG3 GLU- 19 - HA GLU- 19 3.16 +/- 0.56 81.152% * 97.1286% (0.78 10.0 10.00 4.90 108.57) = 99.883% kept T QG GLU- 101 - HA GLU- 19 22.18 +/- 7.64 7.065% * 0.9778% (0.79 1.0 10.00 0.02 0.02) = 0.088% T HG2 GLU- 3 - HA GLU- 19 14.90 +/- 1.17 0.978% * 0.8789% (0.71 1.0 10.00 0.02 0.02) = 0.011% T HB ILE 48 - HA GLU- 19 14.33 +/- 1.63 1.551% * 0.4393% (0.35 1.0 10.00 0.02 0.02) = 0.009% HG LEU 68 - HA GLU- 19 12.48 +/- 1.33 2.088% * 0.0927% (0.74 1.0 1.00 0.02 0.02) = 0.002% HB2 LEU 68 - HA GLU- 19 13.23 +/- 0.94 1.443% * 0.0971% (0.78 1.0 1.00 0.02 0.02) = 0.002% HB2 MET 26 - HA GLU- 19 13.91 +/- 0.90 1.292% * 0.0927% (0.74 1.0 1.00 0.02 0.02) = 0.002% QG GLU- 98 - HA GLU- 19 20.40 +/- 6.02 1.158% * 0.0961% (0.77 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 89 - HA GLU- 19 15.84 +/- 2.49 1.014% * 0.0927% (0.74 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 36 - HA GLU- 19 14.47 +/- 1.49 1.222% * 0.0673% (0.54 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 36 - HA GLU- 19 15.11 +/- 1.51 1.036% * 0.0368% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.07 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 = 6.01, residual support = 149.3: O T HB3 GLU- 36 - HA GLU- 36 2.54 +/- 0.19 84.517% * 97.2939% (0.72 10.0 10.00 6.02 149.59) = 99.785% kept HB2 MET 46 - HA GLU- 36 6.23 +/- 1.54 10.598% * 1.5824% (0.69 1.0 1.00 0.34 0.02) = 0.204% kept T HG3 PRO 23 - HA GLU- 36 13.95 +/- 1.43 0.651% * 0.9729% (0.72 1.0 10.00 0.02 0.02) = 0.008% HB2 LYS+ 33 - HA GLU- 36 7.57 +/- 0.61 3.360% * 0.0829% (0.61 1.0 1.00 0.02 3.73) = 0.003% HG2 PRO 17 - HA GLU- 36 16.17 +/- 2.71 0.495% * 0.0373% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLU- 36 16.41 +/- 1.87 0.378% * 0.0306% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 6.16, residual support = 149.6: O T HG2 GLU- 36 - HA GLU- 36 3.67 +/- 0.22 92.652% * 99.8564% (0.73 10.0 10.00 6.16 149.59) = 99.996% kept QB ASN 88 - HA GLU- 36 12.61 +/- 2.80 5.269% * 0.0452% (0.33 1.0 1.00 0.02 0.02) = 0.003% HB2 TYR 5 - HA GLU- 36 16.59 +/- 1.61 1.092% * 0.0570% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 6 - HA GLU- 36 17.12 +/- 1.25 0.986% * 0.0414% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.01 A, kept. Peak 881 (2.18, 3.94, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.445, support = 5.8, residual support = 149.6: O T HB2 GLU- 36 - HA GLU- 36 2.46 +/- 0.17 71.936% * 60.6740% (0.47 10.0 10.00 5.86 149.59) = 83.333% kept O T HG3 GLU- 36 - HA GLU- 36 3.78 +/- 0.31 22.628% * 38.5587% (0.30 10.0 10.00 5.52 149.59) = 16.659% kept QG GLU- 98 - HA GLU- 36 15.77 +/- 6.02 1.255% * 0.0905% (0.71 1.0 1.00 0.02 0.02) = 0.002% QG GLU- 101 - HA GLU- 36 18.54 +/- 6.10 0.824% * 0.0930% (0.73 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 89 - HA GLU- 36 12.64 +/- 2.44 0.707% * 0.0905% (0.71 1.0 1.00 0.02 0.02) = 0.001% HB2 MET 26 - HA GLU- 36 13.59 +/- 1.19 0.459% * 0.0905% (0.71 1.0 1.00 0.02 0.02) = 0.001% HB ILE 48 - HA GLU- 36 10.99 +/- 1.68 0.994% * 0.0386% (0.30 1.0 1.00 0.02 0.02) = 0.001% HG LEU 68 - HA GLU- 36 14.28 +/- 1.68 0.403% * 0.0905% (0.71 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 19 - HA GLU- 36 15.01 +/- 1.86 0.352% * 0.0936% (0.73 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 68 - HA GLU- 36 15.62 +/- 1.40 0.307% * 0.0936% (0.73 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 3 - HA GLU- 36 20.19 +/- 1.53 0.135% * 0.0866% (0.68 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 = 6.1, residual support = 149.6: O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 96.816% * 99.4860% (0.98 10.0 10.00 6.10 149.59) = 99.999% kept HG2 PRO 23 - HG2 GLU- 36 12.52 +/- 1.67 0.343% * 0.0798% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HG2 GLU- 36 12.12 +/- 1.26 0.332% * 0.0525% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HG2 GLU- 36 16.14 +/- 6.37 0.682% * 0.0249% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HG2 GLU- 36 13.55 +/- 2.29 0.281% * 0.0525% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - HG2 GLU- 36 15.45 +/- 2.53 0.192% * 0.0564% (0.55 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG2 GLU- 36 14.51 +/- 1.87 0.204% * 0.0525% (0.52 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HG2 GLU- 36 17.05 +/- 5.27 0.453% * 0.0222% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG2 GLU- 36 18.97 +/- 6.01 0.292% * 0.0308% (0.30 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 GLU- 36 14.84 +/- 1.80 0.189% * 0.0410% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 GLU- 36 16.15 +/- 1.59 0.136% * 0.0410% (0.40 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HG2 GLU- 36 19.24 +/- 1.89 0.080% * 0.0605% (0.59 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.976, support = 6.32, residual support = 148.3: O T HB3 GLU- 36 - HG2 GLU- 36 2.94 +/- 0.19 66.295% * 96.3626% (0.98 10.0 10.00 6.38 149.59) = 99.132% kept HB2 LYS+ 33 - HG2 GLU- 36 5.21 +/- 1.12 16.873% * 2.0794% (0.88 1.0 1.00 0.48 3.73) = 0.544% kept HB2 MET 46 - HG2 GLU- 36 7.81 +/- 2.50 14.840% * 1.3942% (0.88 1.0 1.00 0.32 0.02) = 0.321% kept HG3 PRO 23 - HG2 GLU- 36 12.38 +/- 1.55 1.117% * 0.0964% (0.98 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 17 - HG2 GLU- 36 18.16 +/- 2.12 0.338% * 0.0433% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 GLU- 36 15.92 +/- 2.06 0.537% * 0.0241% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.974, support = 5.54, residual support = 146.2: O HB3 GLU- 36 - HG3 GLU- 36 2.54 +/- 0.23 72.992% * 90.1667% (0.98 10.0 1.00 5.66 149.59) = 97.753% kept T HB2 MET 46 - HG3 GLU- 36 7.57 +/- 2.80 17.651% * 8.2532% (0.88 1.0 10.00 0.20 0.02) = 2.164% kept HB2 LYS+ 33 - HG3 GLU- 36 6.14 +/- 1.27 8.182% * 0.6154% (0.88 1.0 1.00 0.15 3.73) = 0.075% T HG3 PRO 23 - HG3 GLU- 36 13.69 +/- 1.76 0.633% * 0.9017% (0.98 1.0 10.00 0.02 0.02) = 0.008% HG2 PRO 17 - HG3 GLU- 36 18.50 +/- 2.02 0.225% * 0.0405% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 GLU- 36 16.93 +/- 2.26 0.316% * 0.0225% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 6.1, residual support = 149.6: O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 99.509% * 99.8503% (0.98 10.0 10.00 6.10 149.59) = 100.000% kept QB ASN 88 - HG3 GLU- 36 13.92 +/- 2.14 0.286% * 0.0525% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 5 - HG3 GLU- 36 17.60 +/- 1.99 0.111% * 0.0486% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 6 - HG3 GLU- 36 18.37 +/- 1.57 0.094% * 0.0486% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 5.52, residual support = 149.6: O T HA GLU- 36 - HG3 GLU- 36 3.78 +/- 0.31 86.585% * 99.3121% (0.95 10.0 10.00 5.52 149.59) = 99.976% kept T HD3 PRO 23 - HG3 GLU- 36 12.53 +/- 1.70 3.127% * 0.4231% (0.40 1.0 10.00 0.02 0.02) = 0.015% HA LEU 28 - HG3 GLU- 36 11.64 +/- 1.60 4.385% * 0.0541% (0.52 1.0 1.00 0.02 0.02) = 0.003% QA GLY 87 - HG3 GLU- 36 14.04 +/- 1.81 2.398% * 0.0973% (0.93 1.0 1.00 0.02 0.02) = 0.003% QA GLY 86 - HG3 GLU- 36 12.43 +/- 1.32 2.881% * 0.0747% (0.71 1.0 1.00 0.02 0.02) = 0.003% HA2 GLY 76 - HG3 GLU- 36 20.77 +/- 1.91 0.625% * 0.0386% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.26 A, kept. Peak 889 (3.94, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 6.16, residual support = 149.6: O T HA GLU- 36 - HG2 GLU- 36 3.67 +/- 0.22 87.836% * 99.7170% (0.98 10.0 10.00 6.16 149.59) = 99.992% kept HA LEU 28 - HG2 GLU- 36 10.61 +/- 1.45 4.215% * 0.0647% (0.63 1.0 1.00 0.02 0.02) = 0.003% QA GLY 87 - HG2 GLU- 36 14.60 +/- 1.78 1.594% * 0.0991% (0.97 1.0 1.00 0.02 0.02) = 0.002% QA GLY 86 - HG2 GLU- 36 13.22 +/- 1.30 2.066% * 0.0606% (0.59 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 23 - HG2 GLU- 36 11.23 +/- 1.45 3.704% * 0.0308% (0.30 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 76 - HG2 GLU- 36 19.83 +/- 1.77 0.586% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.15 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 = 6.25, residual support = 149.6: O HG2 GLU- 36 - HB2 GLU- 36 2.64 +/- 0.22 97.919% * 99.8341% (0.89 10.0 6.25 149.59) = 99.999% kept QB ASN 88 - HB2 GLU- 36 13.04 +/- 2.51 1.297% * 0.0659% (0.59 1.0 0.02 0.02) = 0.001% HB2 ASP- 6 - HB2 GLU- 36 17.83 +/- 1.19 0.358% * 0.0618% (0.55 1.0 0.02 0.02) = 0.000% HB2 TYR 5 - HB2 GLU- 36 16.80 +/- 1.34 0.425% * 0.0382% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.65 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 = 6.38, residual support = 149.6: O T HG2 GLU- 36 - HB3 GLU- 36 2.94 +/- 0.19 96.841% * 99.8341% (0.89 10.0 10.00 6.38 149.59) = 99.998% kept QB ASN 88 - HB3 GLU- 36 13.04 +/- 2.49 2.290% * 0.0659% (0.59 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 6 - HB3 GLU- 36 18.64 +/- 1.30 0.404% * 0.0618% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 5 - HB3 GLU- 36 17.77 +/- 1.49 0.464% * 0.0382% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.87 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 = 6.02, residual support = 149.6: O T HA GLU- 36 - HB3 GLU- 36 2.54 +/- 0.19 95.539% * 99.4410% (0.90 10.0 10.00 6.02 149.59) = 99.995% kept T HD3 PRO 23 - HB3 GLU- 36 12.98 +/- 1.30 0.885% * 0.3076% (0.28 1.0 10.00 0.02 0.02) = 0.003% QA GLY 87 - HB3 GLU- 36 13.10 +/- 1.71 0.871% * 0.0988% (0.90 1.0 1.00 0.02 0.02) = 0.001% QA GLY 86 - HB3 GLU- 36 11.41 +/- 1.67 1.338% * 0.0604% (0.55 1.0 1.00 0.02 0.02) = 0.001% HA LEU 28 - HB3 GLU- 36 11.61 +/- 1.12 1.167% * 0.0645% (0.59 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 76 - HB3 GLU- 36 20.82 +/- 1.52 0.198% * 0.0277% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 5.86, residual support = 149.6: O T HA GLU- 36 - HB2 GLU- 36 2.46 +/- 0.17 95.484% * 99.7170% (0.90 10.0 10.00 5.86 149.59) = 99.997% kept HA LEU 28 - HB2 GLU- 36 10.69 +/- 1.25 1.500% * 0.0647% (0.59 1.0 1.00 0.02 0.02) = 0.001% QA GLY 87 - HB2 GLU- 36 13.06 +/- 1.90 0.801% * 0.0991% (0.90 1.0 1.00 0.02 0.02) = 0.001% QA GLY 86 - HB2 GLU- 36 11.68 +/- 1.80 1.090% * 0.0606% (0.55 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 23 - HB2 GLU- 36 12.12 +/- 1.36 0.937% * 0.0308% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 GLU- 36 19.92 +/- 1.49 0.188% * 0.0278% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.903, support = 6.39, residual support = 149.0: O T HB3 GLU- 36 - HB2 GLU- 36 1.75 +/- 0.00 78.768% * 96.8775% (0.90 10.0 10.00 6.41 149.59) = 99.632% kept HB2 MET 46 - HB2 GLU- 36 6.14 +/- 2.51 17.496% * 1.3551% (0.76 1.0 1.00 0.33 0.02) = 0.310% kept HB2 LYS+ 33 - HB2 GLU- 36 6.06 +/- 1.42 3.061% * 1.4504% (0.86 1.0 1.00 0.32 3.73) = 0.058% T HB3 MET 26 - HB2 GLU- 36 12.46 +/- 1.37 0.250% * 0.1498% (0.14 1.0 10.00 0.02 0.02) = 0.000% HG3 PRO 23 - HB2 GLU- 36 13.38 +/- 1.60 0.210% * 0.0969% (0.90 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HB2 GLU- 36 17.51 +/- 2.49 0.096% * 0.0511% (0.48 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLU- 36 15.84 +/- 1.79 0.119% * 0.0192% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.51 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 = 6.41, residual support = 149.6: O T HB2 GLU- 36 - HB3 GLU- 36 1.75 +/- 0.00 96.993% * 98.2673% (0.89 10.0 10.00 6.41 149.59) = 99.995% kept T HB2 MET 26 - HB3 GLU- 36 13.79 +/- 1.32 0.225% * 0.6081% (0.55 1.0 10.00 0.02 0.02) = 0.001% T HG LEU 68 - HB3 GLU- 36 14.86 +/- 1.75 0.179% * 0.6081% (0.55 1.0 10.00 0.02 0.02) = 0.001% QG GLU- 98 - HB3 GLU- 36 15.59 +/- 6.16 0.882% * 0.0899% (0.81 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 101 - HB3 GLU- 36 18.47 +/- 6.04 0.688% * 0.0837% (0.76 1.0 1.00 0.02 0.02) = 0.001% HB ILE 48 - HB3 GLU- 36 11.35 +/- 1.55 0.443% * 0.0837% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HB3 GLU- 36 13.30 +/- 2.14 0.273% * 0.0608% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HB3 GLU- 36 16.21 +/- 1.40 0.133% * 0.0728% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HB3 GLU- 36 16.86 +/- 1.74 0.123% * 0.0728% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HB3 GLU- 36 20.92 +/- 1.55 0.061% * 0.0527% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 75.9: O T HG2 GLU- 60 - HA GLU- 60 3.49 +/- 0.34 100.000% *100.0000% (0.87 10.0 10.00 4.00 75.91) = 100.000% kept Distance limit 3.85 A violated in 0 structures by 0.03 A, kept. Peak 900 (2.01, 4.89, 55.13 ppm): 14 chemical-shift based assignments, quality = 0.937, support = 3.98, residual support = 75.8: O T HG3 GLU- 60 - HA GLU- 60 3.63 +/- 0.59 48.503% * 98.9237% (0.94 10.0 10.00 3.99 75.91) = 99.797% kept HG3 GLN 49 - HA GLU- 60 5.13 +/- 1.64 32.139% * 0.2631% (0.21 1.0 1.00 0.24 6.98) = 0.176% kept HG3 MET 46 - HA GLU- 60 10.66 +/- 2.00 3.189% * 0.0978% (0.93 1.0 1.00 0.02 0.02) = 0.006% HB3 MET 26 - HA GLU- 60 12.35 +/- 2.46 5.401% * 0.0447% (0.42 1.0 1.00 0.02 0.02) = 0.005% HB ILE 79 - HA GLU- 60 9.46 +/- 1.00 3.155% * 0.0763% (0.72 1.0 1.00 0.02 0.02) = 0.005% HB ILE 9 - HA GLU- 60 12.29 +/- 2.25 1.752% * 0.0834% (0.79 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 34 - HA GLU- 60 13.78 +/- 2.10 1.341% * 0.0944% (0.90 1.0 1.00 0.02 0.02) = 0.003% QB MET 18 - HA GLU- 60 13.95 +/- 1.83 1.079% * 0.0605% (0.57 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - HA GLU- 60 18.46 +/- 3.61 0.697% * 0.0763% (0.72 1.0 1.00 0.02 0.02) = 0.001% QG MET 102 - HA GLU- 60 21.74 +/- 6.04 0.625% * 0.0725% (0.69 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - HA GLU- 60 17.18 +/- 4.18 0.954% * 0.0375% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB VAL 97 - HA GLU- 60 18.66 +/- 4.56 0.595% * 0.0447% (0.42 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 19 - HA GLU- 60 17.64 +/- 1.96 0.469% * 0.0565% (0.54 1.0 1.00 0.02 0.02) = 0.001% HB VAL 114 - HA GLU- 60 51.58 +/-13.48 0.101% * 0.0686% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.22 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 = 4.45, residual support = 75.8: O T QB GLU- 60 - HA GLU- 60 2.24 +/- 0.10 89.797% * 94.1636% (0.95 10.0 10.00 4.45 75.91) = 99.794% kept HB2 LYS+ 58 - HA GLU- 60 7.08 +/- 0.95 3.419% * 4.9353% (0.85 1.0 1.00 1.17 3.15) = 0.199% kept T QB GLU- 101 - HA GLU- 60 20.87 +/- 5.48 0.454% * 0.4222% (0.42 1.0 10.00 0.02 0.02) = 0.002% QB LYS+ 32 - HA GLU- 60 8.74 +/- 1.96 2.412% * 0.0495% (0.50 1.0 1.00 0.02 0.02) = 0.001% HB VAL 82 - HA GLU- 60 10.10 +/- 1.72 1.267% * 0.0495% (0.50 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 69 - HA GLU- 60 13.34 +/- 1.55 0.511% * 0.0940% (0.94 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 89 - HA GLU- 60 12.55 +/- 2.38 0.761% * 0.0571% (0.57 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 98 - HA GLU- 60 16.55 +/- 3.76 0.527% * 0.0787% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HA GLU- 60 15.99 +/- 2.78 0.352% * 0.0533% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 60 16.22 +/- 2.31 0.278% * 0.0647% (0.65 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HA GLU- 60 17.43 +/- 1.41 0.223% * 0.0321% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 75.9: O T HG2 GLU- 60 - HG3 GLU- 60 1.75 +/- 0.00 100.000% *100.0000% (0.51 10.0 10.00 4.00 75.91) = 100.000% kept Distance limit 2.68 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 = 0.565, support = 3.99, residual support = 75.6: O T HG3 GLU- 60 - HG2 GLU- 60 1.75 +/- 0.00 84.332% * 96.0520% (0.57 10.0 10.00 4.00 75.91) = 99.519% kept HG3 GLN 49 - HG2 GLU- 60 5.68 +/- 1.40 12.364% * 3.1504% (0.20 1.0 1.00 1.91 6.98) = 0.479% kept HB ILE 79 - HG2 GLU- 60 11.04 +/- 2.07 0.705% * 0.0869% (0.51 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HG2 GLU- 60 10.45 +/- 1.89 0.501% * 0.0869% (0.51 1.0 1.00 0.02 0.02) = 0.001% HB ILE 9 - HG2 GLU- 60 13.10 +/- 2.48 0.327% * 0.0666% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 GLU- 60 14.84 +/- 2.60 0.222% * 0.0809% (0.48 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG2 GLU- 60 16.99 +/- 4.33 0.347% * 0.0510% (0.30 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 GLU- 60 18.19 +/- 3.66 0.153% * 0.0869% (0.51 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HG2 GLU- 60 14.73 +/- 2.33 0.178% * 0.0741% (0.44 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG2 GLU- 60 21.73 +/- 6.36 0.235% * 0.0549% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG2 GLU- 60 14.08 +/- 2.65 0.369% * 0.0299% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG2 GLU- 60 18.19 +/- 5.13 0.177% * 0.0588% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HG2 GLU- 60 19.24 +/- 2.30 0.076% * 0.0398% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG2 GLU- 60 51.72 +/-12.93 0.014% * 0.0809% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.56 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 = 0.551, support = 4.46, residual support = 75.8: O T QB GLU- 60 - HG2 GLU- 60 2.39 +/- 0.15 77.154% * 98.2002% (0.55 10.0 10.00 4.47 75.91) = 99.872% kept HB2 LEU 50 - HG2 GLU- 60 7.95 +/- 2.11 9.287% * 0.8843% (0.10 1.0 1.00 0.99 1.57) = 0.108% kept T QB GLU- 101 - HG2 GLU- 60 20.71 +/- 5.99 2.040% * 0.3141% (0.18 1.0 10.00 0.02 0.02) = 0.008% HB2 LYS+ 58 - HG2 GLU- 60 9.39 +/- 1.61 2.472% * 0.0997% (0.56 1.0 1.00 0.02 3.15) = 0.003% HB VAL 82 - HG2 GLU- 60 9.29 +/- 1.88 2.610% * 0.0699% (0.39 1.0 1.00 0.02 0.02) = 0.002% QB LYS+ 32 - HG2 GLU- 60 9.11 +/- 2.17 2.281% * 0.0699% (0.39 1.0 1.00 0.02 0.02) = 0.002% QB GLU- 89 - HG2 GLU- 60 11.62 +/- 2.92 2.256% * 0.0456% (0.26 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 98 - HG2 GLU- 60 16.32 +/- 4.23 0.819% * 0.0699% (0.39 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 69 - HG2 GLU- 60 15.57 +/- 1.97 0.324% * 0.0963% (0.54 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HG2 GLU- 60 16.87 +/- 2.58 0.311% * 0.0739% (0.42 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HG2 GLU- 60 16.23 +/- 2.48 0.294% * 0.0535% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HG2 GLU- 60 19.79 +/- 2.34 0.154% * 0.0227% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.96 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 = 4.43, residual support = 75.8: O QB GLU- 60 - HG3 GLU- 60 2.33 +/- 0.16 85.077% * 94.2734% (0.51 10.0 4.44 75.91) = 99.832% kept HB2 LYS+ 58 - HG3 GLU- 60 9.60 +/- 1.47 2.460% * 5.2049% (0.46 1.0 1.23 3.15) = 0.159% kept HB VAL 82 - HG3 GLU- 60 8.91 +/- 2.64 4.146% * 0.0496% (0.27 1.0 0.02 0.02) = 0.003% QB GLU- 89 - HG3 GLU- 60 11.40 +/- 2.90 2.294% * 0.0572% (0.31 1.0 0.02 0.02) = 0.002% QB LYS+ 32 - HG3 GLU- 60 9.29 +/- 2.19 2.260% * 0.0496% (0.27 1.0 0.02 0.02) = 0.001% QB GLU- 101 - HG3 GLU- 60 20.59 +/- 5.88 1.810% * 0.0423% (0.23 1.0 0.02 0.02) = 0.001% QB GLU- 98 - HG3 GLU- 60 16.14 +/- 4.08 0.765% * 0.0787% (0.43 1.0 0.02 0.02) = 0.001% HB2 LYS+ 69 - HG3 GLU- 60 15.88 +/- 1.94 0.377% * 0.0941% (0.51 1.0 0.02 0.02) = 0.000% HB VAL 39 - HG3 GLU- 60 16.26 +/- 2.54 0.286% * 0.0648% (0.35 1.0 0.02 0.02) = 0.000% HG3 PRO 17 - HG3 GLU- 60 16.78 +/- 2.50 0.341% * 0.0534% (0.29 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HG3 GLU- 60 20.12 +/- 2.25 0.184% * 0.0322% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 2.80 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 = 3.99, residual support = 75.9: O T HA GLU- 60 - HG3 GLU- 60 3.63 +/- 0.59 100.000% *100.0000% (0.50 10.0 10.00 3.99 75.91) = 100.000% kept Distance limit 4.12 A violated in 0 structures by 0.02 A, kept. Peak 909 (4.90, 2.34, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 4.0, residual support = 75.9: O T HA GLU- 60 - HG2 GLU- 60 3.49 +/- 0.34 100.000% *100.0000% (0.56 10.0 10.00 4.00 75.91) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.01 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 = 4.47, residual support = 75.9: O T HG2 GLU- 60 - QB GLU- 60 2.39 +/- 0.15 97.440% * 99.7175% (0.92 10.0 10.00 4.47 75.91) = 99.993% kept T HG2 GLU- 60 - QB GLU- 101 20.71 +/- 5.99 2.560% * 0.2825% (0.26 1.0 10.00 0.02 0.02) = 0.007% Distance limit 3.30 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 = 4.12, residual support = 50.4: O T QG2 THR 10 - HA THR 10 2.69 +/- 0.39 80.696% * 99.4341% (0.79 10.0 10.00 4.12 50.44) = 99.970% kept T QG2 THR 41 - HA THR 10 10.50 +/- 2.65 5.958% * 0.1969% (0.16 1.0 10.00 0.02 0.02) = 0.015% QG1 VAL 43 - HA THR 10 7.96 +/- 2.70 7.052% * 0.0863% (0.68 1.0 1.00 0.02 0.02) = 0.008% QG1 VAL 38 - HA THR 10 9.40 +/- 2.42 3.225% * 0.0941% (0.74 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 106 - HA THR 10 26.50 +/- 8.88 1.874% * 0.0995% (0.79 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 62 - HA THR 10 11.70 +/- 1.76 1.195% * 0.0892% (0.70 1.0 1.00 0.02 0.02) = 0.001% 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 = 3.1, residual support = 50.4: O T HB THR 10 - HA THR 10 2.90 +/- 0.19 90.416% * 99.7033% (0.78 10.0 10.00 3.10 50.44) = 99.995% kept HA SER 45 - HA THR 10 11.95 +/- 2.41 2.692% * 0.0529% (0.41 1.0 1.00 0.02 3.27) = 0.002% HA LYS+ 20 - HA THR 10 10.58 +/- 1.73 2.852% * 0.0490% (0.38 1.0 1.00 0.02 0.02) = 0.002% HA PHE 91 - HA THR 10 13.96 +/- 2.99 1.406% * 0.0570% (0.44 1.0 1.00 0.02 0.76) = 0.001% HA TYR 100 - HA THR 10 20.78 +/- 5.70 0.499% * 0.0952% (0.74 1.0 1.00 0.02 0.02) = 0.001% HA THR 41 - HA THR 10 12.98 +/- 1.95 1.593% * 0.0176% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HA THR 10 16.75 +/- 1.43 0.542% * 0.0251% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.999, support = 4.11, residual support = 50.4: O T QG2 THR 10 - HB THR 10 2.15 +/- 0.02 67.986% * 99.4341% (1.00 10.0 10.00 4.11 50.44) = 99.935% kept T QG2 THR 41 - HB THR 10 9.92 +/- 3.24 14.563% * 0.1969% (0.20 1.0 10.00 0.02 0.02) = 0.042% QG1 VAL 43 - HB THR 10 7.40 +/- 2.88 14.480% * 0.0863% (0.87 1.0 1.00 0.02 0.02) = 0.018% QG1 VAL 38 - HB THR 10 9.45 +/- 2.39 1.624% * 0.0941% (0.95 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 106 - HB THR 10 26.89 +/- 8.38 0.754% * 0.0995% (1.00 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 62 - HB THR 10 11.30 +/- 1.80 0.594% * 0.0892% (0.90 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.23 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 = 3.71, residual support = 38.3: O T HA THR 11 - HB THR 11 2.56 +/- 0.18 95.145% * 99.8686% (0.73 10.0 10.00 3.71 38.34) = 99.996% kept HA MET 46 - HB THR 11 8.09 +/- 1.07 3.967% * 0.0866% (0.63 1.0 1.00 0.02 0.02) = 0.004% HA PHE 51 - HB THR 11 14.49 +/- 2.75 0.887% * 0.0448% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.71, support = 3.77, residual support = 38.5: O T QG2 THR 11 - HB THR 11 2.16 +/- 0.02 72.737% * 73.2083% (0.72 10.0 10.00 3.76 38.34) = 95.577% kept QG2 THR 10 - HB THR 11 4.84 +/- 0.62 8.019% * 19.9961% (0.67 1.0 1.00 5.88 55.68) = 2.878% kept T QG2 THR 14 - HB THR 11 5.09 +/- 1.31 15.361% * 5.5415% (0.16 1.0 10.00 0.67 17.74) = 1.528% kept T HG3 LYS+ 20 - HB THR 11 10.91 +/- 1.88 0.935% * 0.6987% (0.69 1.0 10.00 0.02 0.02) = 0.012% T HB3 LYS+ 20 - HB THR 11 10.98 +/- 1.99 0.828% * 0.2772% (0.27 1.0 10.00 0.02 0.02) = 0.004% HG3 LYS+ 32 - HB THR 11 13.27 +/- 3.48 0.514% * 0.0713% (0.70 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 78 - HB THR 11 10.51 +/- 2.38 1.400% * 0.0114% (0.11 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 2 - HB THR 11 22.22 +/- 1.61 0.070% * 0.1842% (0.18 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 11 17.95 +/- 1.52 0.135% * 0.0114% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 0.528, support = 3.67, residual support = 37.9: O T HB THR 11 - HA THR 11 2.56 +/- 0.18 80.467% * 81.4384% (0.52 10.0 10.00 3.71 38.34) = 98.094% kept HA ALA 13 - HA THR 11 6.08 +/- 0.39 6.534% * 10.9814% (0.64 1.0 1.00 2.22 11.49) = 1.074% kept HA THR 14 - HA THR 11 6.15 +/- 0.98 7.880% * 7.0031% (0.89 1.0 1.00 1.01 17.74) = 0.826% kept HA ASP- 90 - HA THR 11 12.15 +/- 2.27 0.990% * 0.1435% (0.92 1.0 1.00 0.02 0.02) = 0.002% HA THR 62 - HA THR 11 15.21 +/- 2.29 0.589% * 0.1361% (0.87 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 93 - HA THR 11 14.74 +/- 2.36 0.540% * 0.1045% (0.67 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 44 - HA THR 11 11.95 +/- 1.81 1.063% * 0.0444% (0.29 1.0 1.00 0.02 0.02) = 0.001% HA THR 41 - HA THR 11 11.15 +/- 2.18 1.573% * 0.0285% (0.18 1.0 1.00 0.02 0.02) = 0.001% HA MET 96 - HA THR 11 18.60 +/- 3.55 0.364% * 0.1201% (0.77 1.0 1.00 0.02 0.02) = 0.001% Distance limit 2.95 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 = 0.906, support = 3.88, residual support = 40.4: O T QG2 THR 11 - HA THR 11 2.54 +/- 0.42 58.050% * 74.9581% (0.92 10.0 10.00 3.50 38.34) = 87.355% kept QG2 THR 10 - HA THR 11 3.49 +/- 0.47 26.511% * 23.0332% (0.85 1.0 1.00 6.61 55.68) = 12.259% kept QG2 THR 14 - HA THR 11 5.03 +/- 1.10 10.616% * 1.7937% (0.21 1.0 1.00 2.13 17.74) = 0.382% kept HG3 LYS+ 20 - HA THR 11 10.32 +/- 1.47 1.235% * 0.0715% (0.87 1.0 1.00 0.02 0.02) = 0.002% HG3 LYS+ 32 - HA THR 11 12.11 +/- 3.87 0.977% * 0.0730% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA THR 11 10.42 +/- 1.58 1.152% * 0.0284% (0.35 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 78 - HA THR 11 10.25 +/- 1.72 1.145% * 0.0117% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 11 17.20 +/- 1.12 0.208% * 0.0117% (0.14 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - HA THR 11 21.82 +/- 1.42 0.106% * 0.0189% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.999, support = 3.49, residual support = 38.2: O T HA THR 11 - QG2 THR 11 2.54 +/- 0.42 86.842% * 96.7954% (1.00 10.0 10.00 3.50 38.34) = 99.560% kept HA MET 46 - QG2 THR 11 6.85 +/- 1.53 11.736% * 3.1612% (0.87 1.0 1.00 0.75 0.02) = 0.439% kept HA PHE 51 - QG2 THR 11 11.51 +/- 2.14 1.423% * 0.0434% (0.45 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.34 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 = 0.795, support = 3.57, residual support = 40.9: O T HB THR 14 - HA THR 14 2.80 +/- 0.26 59.358% * 98.5703% (0.80 10.0 10.00 3.58 40.95) = 99.648% kept HA LEU 37 - HA THR 41 4.31 +/- 1.46 28.910% * 0.6893% (0.08 1.0 1.00 1.33 28.00) = 0.339% kept T HB THR 14 - HA THR 41 13.08 +/- 2.56 2.684% * 0.1090% (0.09 1.0 10.00 0.02 0.02) = 0.005% HA GLU- 89 - HA THR 14 11.10 +/- 3.57 2.123% * 0.0935% (0.76 1.0 1.00 0.02 0.02) = 0.003% HA LEU 37 - HA THR 14 14.16 +/- 3.17 0.986% * 0.0935% (0.76 1.0 1.00 0.02 0.02) = 0.002% HA VAL 84 - HA THR 14 13.07 +/- 1.37 0.664% * 0.1042% (0.84 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 98 - HA THR 14 20.61 +/- 5.05 0.275% * 0.1033% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 98 - HA THR 41 18.17 +/- 7.26 1.918% * 0.0114% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA VAL 84 - HA THR 41 13.39 +/- 1.46 0.743% * 0.0115% (0.09 1.0 1.00 0.02 1.46) = 0.000% HA THR 85 - HA THR 14 15.38 +/- 1.27 0.409% * 0.0206% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 89 - HA THR 41 16.96 +/- 3.59 0.672% * 0.0103% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HA THR 14 21.63 +/- 2.41 0.144% * 0.0232% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - HA THR 41 12.99 +/- 1.79 0.860% * 0.0023% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HA THR 14 61.87 +/-13.44 0.016% * 0.1006% (0.81 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HA THR 14 54.43 +/-11.84 0.019% * 0.0391% (0.32 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HA THR 41 59.65 +/-15.12 0.041% * 0.0111% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HA THR 41 22.93 +/- 2.81 0.123% * 0.0026% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HA THR 41 51.96 +/-13.60 0.053% * 0.0043% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.786, support = 3.32, residual support = 40.1: O T QG2 THR 14 - HA THR 14 2.45 +/- 0.29 70.888% * 73.8244% (0.80 10.0 10.00 3.40 40.95) = 96.814% kept T QG2 THR 11 - HA THR 14 5.81 +/- 0.86 7.005% * 18.4350% (0.38 1.0 10.00 1.05 17.74) = 2.389% kept QG2 THR 10 - HA THR 14 6.38 +/- 1.51 8.382% * 4.7926% (0.74 1.0 1.00 1.40 5.54) = 0.743% kept QG2 THR 10 - HA THR 41 10.05 +/- 1.92 3.430% * 0.4619% (0.08 1.0 1.00 1.22 0.02) = 0.029% T HB3 LYS+ 20 - HA THR 14 13.09 +/- 1.90 0.603% * 0.7804% (0.84 1.0 10.00 0.02 0.02) = 0.009% T HG3 LYS+ 20 - HA THR 14 12.49 +/- 2.16 0.741% * 0.4418% (0.48 1.0 10.00 0.02 0.02) = 0.006% T QG2 THR 14 - HA THR 41 10.71 +/- 2.33 2.398% * 0.0816% (0.09 1.0 10.00 0.02 0.02) = 0.004% T QG2 THR 11 - HA THR 41 9.80 +/- 1.99 1.806% * 0.0387% (0.04 1.0 10.00 0.02 0.02) = 0.001% T HG3 LYS+ 20 - HA THR 41 12.80 +/- 2.64 1.411% * 0.0489% (0.05 1.0 10.00 0.02 0.02) = 0.001% T HB3 LYS+ 20 - HA THR 41 12.89 +/- 1.91 0.776% * 0.0863% (0.09 1.0 10.00 0.02 0.02) = 0.001% T QG2 THR 2 - HA THR 14 24.50 +/- 1.81 0.077% * 0.7532% (0.81 1.0 10.00 0.02 0.02) = 0.001% HG3 ARG+ 78 - HA THR 14 12.32 +/- 1.94 0.787% * 0.0677% (0.73 1.0 1.00 0.02 0.02) = 0.001% T QG2 THR 2 - HA THR 41 21.69 +/- 2.76 0.148% * 0.0833% (0.09 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 14 21.26 +/- 1.18 0.118% * 0.0677% (0.73 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 14 16.76 +/- 3.57 0.297% * 0.0195% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 41 12.38 +/- 2.10 0.762% * 0.0022% (0.02 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 41 19.03 +/- 1.65 0.191% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 41 19.65 +/- 2.07 0.180% * 0.0075% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.01 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 = 0.926, support = 3.98, residual support = 39.3: O T QG2 THR 14 - HB THR 14 2.16 +/- 0.02 65.865% * 79.0557% (0.94 10.0 10.00 4.01 40.95) = 94.734% kept QG2 THR 10 - HB THR 14 5.42 +/- 1.53 13.094% * 14.2136% (0.87 1.0 1.00 3.87 5.54) = 3.386% kept QG2 THR 11 - HB THR 14 4.26 +/- 1.28 18.327% * 5.6274% (0.44 1.0 1.00 3.00 17.74) = 1.876% kept HG3 ARG+ 78 - HB THR 14 10.50 +/- 1.91 0.816% * 0.0725% (0.86 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HB THR 14 11.17 +/- 1.83 0.683% * 0.0836% (0.99 1.0 1.00 0.02 0.02) = 0.001% T QG2 THR 2 - HB THR 14 22.92 +/- 1.74 0.059% * 0.8065% (0.96 1.0 10.00 0.02 0.02) = 0.001% HG3 LYS+ 20 - HB THR 14 10.66 +/- 2.01 0.812% * 0.0473% (0.56 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 68 - HB THR 14 19.45 +/- 1.51 0.097% * 0.0725% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB THR 14 15.57 +/- 3.37 0.248% * 0.0208% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.96 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 = 0.963, support = 3.56, residual support = 40.7: O T HA THR 14 - HB THR 14 2.80 +/- 0.26 68.549% * 85.4611% (0.97 10.0 10.00 3.58 40.95) = 97.601% kept HA ALA 13 - HB THR 14 6.05 +/- 0.40 7.627% * 10.5762% (0.64 1.0 1.00 3.75 42.78) = 1.344% kept HB THR 11 - HB THR 14 5.12 +/- 1.13 18.292% * 3.4218% (0.60 1.0 1.00 1.29 17.74) = 1.043% kept T HA THR 41 - HB THR 14 13.08 +/- 2.56 2.828% * 0.1941% (0.22 1.0 10.00 0.02 0.02) = 0.009% HA ASP- 90 - HB THR 14 14.00 +/- 2.77 0.819% * 0.0864% (0.98 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 93 - HB THR 14 16.94 +/- 3.15 0.488% * 0.0666% (0.76 1.0 1.00 0.02 0.02) = 0.001% HA MET 96 - HB THR 14 20.74 +/- 4.57 0.327% * 0.0756% (0.86 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HB THR 14 18.89 +/- 2.39 0.304% * 0.0805% (0.91 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 14 15.18 +/- 1.87 0.554% * 0.0242% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB THR 14 20.42 +/- 1.75 0.211% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.944, support = 3.23, residual support = 39.6: O T HA THR 14 - QG2 THR 14 2.45 +/- 0.29 61.777% * 72.6570% (0.97 10.0 10.00 3.40 40.95) = 92.589% kept T HB THR 11 - QG2 THR 14 5.09 +/- 1.31 18.527% * 15.1505% (0.60 1.0 10.00 0.67 17.74) = 5.790% kept HA ALA 13 - QG2 THR 14 5.23 +/- 0.77 9.140% * 7.9993% (0.64 1.0 1.00 3.34 42.78) = 1.508% kept HA PRO 23 - QG2 THR 2 6.56 +/- 0.85 4.241% * 1.0265% (0.15 1.0 1.00 1.78 0.02) = 0.090% T HA ASP- 93 - QG2 THR 14 14.48 +/- 3.44 0.747% * 0.5665% (0.76 1.0 10.00 0.02 0.02) = 0.009% T HA THR 41 - QG2 THR 14 10.71 +/- 2.33 2.177% * 0.1650% (0.22 1.0 10.00 0.02 0.02) = 0.007% HA ASP- 90 - QG2 THR 14 12.24 +/- 2.68 1.032% * 0.0735% (0.98 1.0 1.00 0.02 0.02) = 0.002% T HA THR 14 - QG2 THR 2 24.50 +/- 1.81 0.064% * 0.7314% (0.98 1.0 10.00 0.02 0.02) = 0.001% T HB THR 11 - QG2 THR 2 22.22 +/- 1.61 0.089% * 0.4526% (0.61 1.0 10.00 0.02 0.02) = 0.001% T HA ASP- 93 - QG2 THR 2 26.15 +/- 3.92 0.063% * 0.5703% (0.76 1.0 10.00 0.02 0.02) = 0.001% HA MET 96 - QG2 THR 14 17.54 +/- 4.80 0.551% * 0.0643% (0.86 1.0 1.00 0.02 0.02) = 0.001% T HA THR 41 - QG2 THR 2 21.69 +/- 2.76 0.118% * 0.1661% (0.22 1.0 10.00 0.02 0.02) = 0.000% HA THR 62 - QG2 THR 14 16.43 +/- 2.13 0.244% * 0.0684% (0.91 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 14 12.92 +/- 1.82 0.623% * 0.0206% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - QG2 THR 2 20.62 +/- 1.72 0.114% * 0.0689% (0.92 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - QG2 THR 2 25.69 +/- 5.58 0.083% * 0.0647% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - QG2 THR 2 28.61 +/- 2.56 0.042% * 0.0740% (0.99 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - QG2 THR 2 25.35 +/- 1.95 0.059% * 0.0483% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - QG2 THR 14 17.16 +/- 1.87 0.204% * 0.0114% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 2 21.31 +/- 1.91 0.105% * 0.0207% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.01 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 = 2.5, residual support = 28.0: O T HB THR 42 - HA THR 42 2.78 +/- 0.15 96.751% * 99.4808% (0.82 10.0 10.00 2.50 28.04) = 99.998% kept HA SER 103 - HA THR 42 22.79 +/- 6.34 0.543% * 0.0865% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HA THR 42 11.34 +/- 1.78 1.662% * 0.0277% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HA THR 42 20.08 +/- 1.77 0.281% * 0.0894% (0.74 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - HA THR 42 23.84 +/- 1.56 0.170% * 0.0865% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA TYR 107 - HA THR 42 30.65 +/- 8.45 0.156% * 0.0833% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HA THR 42 45.98 +/-11.10 0.063% * 0.0943% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HA THR 42 23.66 +/- 1.28 0.164% * 0.0340% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA TYR 77 - HA THR 42 22.27 +/- 1.62 0.211% * 0.0175% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 28.0: O T QG2 THR 42 - HA THR 42 2.19 +/- 0.10 96.607% * 98.0977% (0.79 10.0 10.00 2.96 28.04) = 99.959% kept QG2 THR 10 - HA THR 42 9.07 +/- 1.96 2.372% * 1.6055% (0.59 1.0 1.00 0.44 0.02) = 0.040% HG13 ILE 48 - HA THR 42 11.60 +/- 1.35 0.745% * 0.1014% (0.82 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 57 - HA THR 42 20.82 +/- 1.46 0.118% * 0.0456% (0.37 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HA THR 42 53.50 +/-13.06 0.025% * 0.0962% (0.78 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 42 24.72 +/- 1.84 0.071% * 0.0253% (0.20 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HA THR 42 33.98 +/- 8.43 0.061% * 0.0283% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 2.5, residual support = 28.0: O T HA THR 42 - HB THR 42 2.78 +/- 0.15 97.704% * 99.8286% (0.97 10.0 10.00 2.50 28.04) = 99.999% kept HA ASP- 15 - HB THR 42 15.10 +/- 2.74 1.091% * 0.0530% (0.52 1.0 1.00 0.02 0.02) = 0.001% HA PRO 17 - HB THR 42 15.65 +/- 3.55 1.174% * 0.0378% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA TRP 117 - HB THR 42 56.57 +/-12.97 0.032% * 0.0807% (0.78 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 3.5, residual support = 28.0: O T QG2 THR 42 - HB THR 42 2.16 +/- 0.01 89.806% * 97.6213% (0.98 10.0 10.00 3.50 28.04) = 99.837% kept QG2 THR 10 - HB THR 42 8.72 +/- 2.69 9.042% * 1.5633% (0.71 1.0 1.00 0.44 0.02) = 0.161% kept HG13 ILE 48 - HB THR 42 11.45 +/- 2.08 0.867% * 0.0944% (0.95 1.0 1.00 0.02 0.02) = 0.001% T HB3 LEU 57 - HB THR 42 20.14 +/- 2.06 0.126% * 0.5539% (0.55 1.0 10.00 0.02 0.02) = 0.001% QG2 THR 111 - HB THR 42 33.75 +/- 8.29 0.066% * 0.0367% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB THR 42 24.66 +/- 2.86 0.072% * 0.0334% (0.33 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HB THR 42 53.41 +/-12.52 0.021% * 0.0970% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.95 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 = 28.0: O T HA THR 42 - QG2 THR 42 2.19 +/- 0.10 98.215% * 99.8320% (0.97 10.0 10.00 2.96 28.04) = 99.999% kept HA ASP- 15 - QG2 THR 42 13.26 +/- 2.80 0.971% * 0.0464% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA PRO 17 - QG2 THR 42 13.92 +/- 3.00 0.789% * 0.0319% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA TRP 117 - QG2 THR 42 47.07 +/-11.08 0.026% * 0.0897% (0.87 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.08 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 = 0.964, support = 3.16, residual support = 46.5: O T QG2 THR 62 - HA THR 62 2.82 +/- 0.27 91.989% * 95.3911% (0.97 10.0 10.00 3.16 46.55) = 99.894% kept QG2 THR 10 - HA THR 62 10.63 +/- 2.25 2.550% * 3.1920% (0.98 1.0 1.00 0.66 0.02) = 0.093% T QG1 VAL 38 - HA THR 62 15.58 +/- 2.41 0.941% * 0.5903% (0.60 1.0 10.00 0.02 0.02) = 0.006% T QG2 THR 106 - HA THR 62 26.39 +/- 7.59 0.594% * 0.7793% (0.79 1.0 10.00 0.02 0.02) = 0.005% QG1 VAL 43 - HA THR 62 10.71 +/- 2.55 3.927% * 0.0474% (0.48 1.0 1.00 0.02 0.02) = 0.002% Distance limit 2.91 A violated in 0 structures by 0.09 A, kept. Peak 944 (4.27, 4.49, 61.93 ppm): 8 chemical-shift based assignments, quality = 0.909, support = 3.31, residual support = 46.5: O T HB THR 62 - HA THR 62 2.44 +/- 0.09 89.340% * 99.6211% (0.91 10.0 10.00 3.31 46.55) = 99.994% kept HA LEU 71 - HA THR 62 9.88 +/- 2.68 3.123% * 0.0741% (0.68 1.0 1.00 0.02 2.45) = 0.003% HA GLU- 94 - HA THR 62 15.83 +/- 6.36 4.217% * 0.0333% (0.30 1.0 1.00 0.02 0.02) = 0.002% HA LEU 35 - HA THR 62 15.24 +/- 3.10 0.802% * 0.1070% (0.98 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 27 - HA THR 62 10.47 +/- 1.33 1.669% * 0.0214% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - HA THR 62 14.34 +/- 1.83 0.704% * 0.0333% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - HA THR 62 37.93 +/-10.63 0.094% * 0.0444% (0.40 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HA THR 62 43.32 +/-10.86 0.051% * 0.0655% (0.60 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 2.71, residual support = 46.5: O T QG2 THR 62 - HB THR 62 2.14 +/- 0.01 96.669% * 97.5559% (0.98 10.0 10.00 2.71 46.55) = 99.983% kept T QG2 THR 10 - HB THR 62 10.69 +/- 2.19 1.143% * 0.9951% (1.00 1.0 10.00 0.02 0.02) = 0.012% T QG1 VAL 38 - HB THR 62 16.36 +/- 2.50 0.309% * 0.6037% (0.61 1.0 10.00 0.02 0.02) = 0.002% T QG2 THR 106 - HB THR 62 26.76 +/- 8.06 0.193% * 0.7969% (0.80 1.0 10.00 0.02 0.02) = 0.002% QG1 VAL 43 - HB THR 62 11.40 +/- 2.97 1.687% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.001% Distance limit 2.78 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 = 46.5: O T HA THR 62 - HB THR 62 2.44 +/- 0.09 79.722% * 99.5319% (1.00 10.0 10.00 3.31 46.55) = 99.986% kept HA ASP- 93 - HB THR 62 14.83 +/- 7.31 13.724% * 0.0524% (0.53 1.0 1.00 0.02 0.02) = 0.009% HA ASP- 44 - HB THR 62 12.02 +/- 3.98 4.128% * 0.0484% (0.49 1.0 1.00 0.02 0.02) = 0.003% HA ASP- 90 - HB THR 62 15.73 +/- 4.84 0.822% * 0.0961% (0.97 1.0 1.00 0.02 0.02) = 0.001% HA MET 96 - HB THR 62 18.05 +/- 6.61 0.692% * 0.0644% (0.65 1.0 1.00 0.02 0.02) = 0.001% HA ALA 13 - HB THR 62 17.70 +/- 3.56 0.358% * 0.0863% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA THR 14 - HB THR 62 19.76 +/- 2.87 0.195% * 0.0831% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - HB THR 62 16.30 +/- 2.69 0.359% * 0.0374% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.888, support = 2.77, residual support = 46.0: O T HB THR 62 - QG2 THR 62 2.14 +/- 0.01 64.627% * 84.0343% (0.90 10.0 10.00 2.71 46.55) = 95.349% kept HA LEU 35 - QG1 VAL 38 3.66 +/- 0.79 19.117% * 13.8070% (0.71 1.0 1.00 4.14 34.33) = 4.634% kept HA LEU 71 - QG2 THR 62 8.05 +/- 2.37 6.358% * 0.0680% (0.73 1.0 1.00 0.02 2.45) = 0.008% T HB THR 62 - QG1 VAL 38 16.36 +/- 2.50 0.205% * 0.6102% (0.65 1.0 10.00 0.02 0.02) = 0.002% T HB THR 62 - QG2 THR 106 26.76 +/- 8.06 0.124% * 0.7536% (0.80 1.0 10.00 0.02 0.02) = 0.002% HA GLU- 94 - QG1 VAL 38 16.81 +/- 5.53 2.412% * 0.0232% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 109 - QG2 THR 106 7.68 +/- 1.12 1.740% * 0.0315% (0.34 1.0 1.00 0.02 0.02) = 0.001% HA LEU 35 - QG2 THR 62 13.47 +/- 2.00 0.362% * 0.0918% (0.98 1.0 1.00 0.02 0.02) = 0.001% HA LEU 35 - QG2 THR 106 25.84 +/- 8.34 0.365% * 0.0824% (0.88 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 94 - QG2 THR 62 13.22 +/- 4.56 0.813% * 0.0320% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - QG2 THR 106 12.76 +/- 1.13 0.330% * 0.0476% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - QG2 THR 62 10.29 +/- 1.29 0.849% * 0.0164% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - QG2 THR 62 13.20 +/- 1.42 0.380% * 0.0320% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 94 - QG2 THR 106 21.01 +/- 6.23 0.322% * 0.0287% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - QG1 VAL 38 12.69 +/- 1.39 0.370% * 0.0232% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - QG1 VAL 38 31.03 +/- 9.72 0.336% * 0.0255% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA LEU 71 - QG2 THR 106 28.42 +/- 9.04 0.138% * 0.0610% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA LEU 71 - QG1 VAL 38 17.00 +/- 1.50 0.140% * 0.0494% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - QG2 THR 106 26.77 +/- 7.95 0.449% * 0.0147% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA MET 26 - QG2 THR 106 27.83 +/- 8.71 0.123% * 0.0287% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - QG1 VAL 38 14.00 +/- 1.06 0.246% * 0.0119% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - QG2 THR 62 31.99 +/- 9.38 0.082% * 0.0352% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - QG2 THR 62 36.48 +/- 9.59 0.052% * 0.0530% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - QG1 VAL 38 35.90 +/- 9.73 0.061% * 0.0385% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 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 = 0.998, support = 3.16, residual support = 46.5: O T HA THR 62 - QG2 THR 62 2.82 +/- 0.27 53.211% * 96.4534% (1.00 10.0 10.00 3.16 46.55) = 99.785% kept HA ASP- 44 - QG1 VAL 38 10.61 +/- 2.17 10.628% * 0.8254% (0.35 1.0 1.00 0.48 0.21) = 0.171% kept T HA THR 62 - QG1 VAL 38 15.58 +/- 2.41 0.521% * 0.7004% (0.73 1.0 10.00 0.02 0.02) = 0.007% HA ASP- 93 - QG2 THR 62 12.08 +/- 5.19 7.048% * 0.0507% (0.53 1.0 1.00 0.02 0.02) = 0.007% T HA THR 62 - QG2 THR 106 26.39 +/- 7.59 0.273% * 0.8650% (0.90 1.0 10.00 0.02 0.02) = 0.005% HB THR 11 - QG1 VAL 38 9.61 +/- 3.74 8.487% * 0.0263% (0.27 1.0 1.00 0.02 0.13) = 0.004% HA ASP- 44 - QG2 THR 62 10.48 +/- 2.83 3.498% * 0.0469% (0.49 1.0 1.00 0.02 0.02) = 0.003% HA THR 14 - QG1 VAL 38 10.89 +/- 4.05 2.791% * 0.0585% (0.61 1.0 1.00 0.02 0.02) = 0.003% HA MET 96 - QG1 VAL 38 17.28 +/- 5.85 3.504% * 0.0453% (0.47 1.0 1.00 0.02 0.02) = 0.003% HA ASP- 90 - QG2 THR 62 12.68 +/- 3.35 1.250% * 0.0931% (0.97 1.0 1.00 0.02 0.02) = 0.002% HA ALA 13 - QG1 VAL 38 11.63 +/- 3.37 1.737% * 0.0608% (0.63 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 90 - QG2 THR 106 24.00 +/- 6.64 0.786% * 0.0835% (0.87 1.0 1.00 0.02 0.02) = 0.001% HA MET 96 - QG2 THR 62 14.88 +/- 4.64 0.988% * 0.0624% (0.65 1.0 1.00 0.02 0.02) = 0.001% HA ALA 13 - QG2 THR 62 14.33 +/- 2.50 0.572% * 0.0837% (0.87 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 93 - QG1 VAL 38 16.26 +/- 4.26 0.995% * 0.0368% (0.38 1.0 1.00 0.02 0.02) = 0.001% HA MET 96 - QG2 THR 106 20.26 +/- 5.26 0.607% * 0.0560% (0.58 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - QG2 THR 62 15.90 +/- 1.85 0.344% * 0.0806% (0.84 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 90 - QG1 VAL 38 17.17 +/- 3.49 0.406% * 0.0676% (0.70 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 93 - QG2 THR 106 21.70 +/- 6.16 0.596% * 0.0455% (0.47 1.0 1.00 0.02 0.02) = 0.001% HB THR 11 - QG2 THR 62 12.96 +/- 1.69 0.669% * 0.0362% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA THR 14 - QG2 THR 106 27.38 +/- 7.86 0.290% * 0.0723% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - QG2 THR 106 26.52 +/- 6.98 0.198% * 0.0750% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 106 24.20 +/- 6.66 0.300% * 0.0421% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - QG2 THR 106 26.20 +/- 7.80 0.302% * 0.0325% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.08 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 = 3.72, residual support = 33.8: O T QG2 THR 85 - HB THR 85 2.15 +/- 0.01 97.525% * 97.8491% (1.00 10.0 10.00 3.72 33.77) = 99.979% kept QG2 THR 10 - HB THR 85 9.43 +/- 1.34 1.578% * 1.2101% (0.61 1.0 1.00 0.41 0.02) = 0.020% T QG2 THR 85 - HB THR 2 27.32 +/- 1.24 0.049% * 0.8173% (0.84 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 61 - HB THR 85 12.89 +/- 2.62 0.672% * 0.0402% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 2 22.03 +/- 1.04 0.094% * 0.0497% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 61 - HB THR 2 23.80 +/- 2.41 0.082% * 0.0336% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.91 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 = 0.906, support = 0.02, residual support = 0.02: HB THR 42 - QG2 THR 85 6.23 +/- 1.30 71.401% * 16.2342% (0.92 0.02 0.02) = 75.330% kept HA SER 103 - QG2 THR 85 18.30 +/- 6.26 9.491% * 17.5473% (1.00 0.02 0.02) = 10.823% kept HA TYR 107 - QG2 THR 85 24.94 +/- 8.01 3.975% * 17.4307% (0.99 0.02 0.02) = 4.503% kept HA1 GLY 59 - QG2 THR 85 16.44 +/- 1.15 5.477% * 11.3767% (0.65 0.02 0.02) = 4.049% kept HA GLN 56 - QG2 THR 85 19.38 +/- 1.28 3.106% * 10.6666% (0.61 0.02 0.02) = 2.153% kept HA SER 113 - QG2 THR 85 37.66 +/- 9.25 1.379% * 17.4307% (0.99 0.02 0.02) = 1.563% kept HA TYR 77 - QG2 THR 85 20.39 +/- 0.68 2.640% * 6.6003% (0.37 0.02 0.02) = 1.133% kept HA ASP- 70 - QG2 THR 85 21.24 +/- 1.62 2.530% * 2.7135% (0.15 0.02 0.02) = 0.446% kept Distance limit 4.15 A violated in 14 structures by 2.07 A, kept. Not enough support, support cutoff is 0.43 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 = 2.31, residual support = 20.3: O T QG2 THR 2 - HB THR 2 2.14 +/- 0.01 96.069% * 94.8283% (0.76 10.0 10.00 2.32 20.26) = 99.963% kept QG2 THR 10 - HB THR 85 9.43 +/- 1.34 1.511% * 1.7844% (0.71 1.0 1.00 0.41 0.02) = 0.030% T QG2 THR 14 - HB THR 85 13.16 +/- 1.60 0.519% * 0.8299% (0.67 1.0 10.00 0.02 0.02) = 0.005% T QG2 THR 14 - HB THR 2 24.33 +/- 2.18 0.073% * 0.9936% (0.80 1.0 10.00 0.02 0.02) = 0.001% HB3 LEU 68 - HB THR 2 12.42 +/- 0.72 0.513% * 0.1113% (0.90 1.0 1.00 0.02 0.02) = 0.001% T QG2 THR 2 - HB THR 85 26.02 +/- 1.80 0.057% * 0.7921% (0.64 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB THR 85 18.33 +/- 2.26 0.184% * 0.0629% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB THR 2 18.52 +/- 0.95 0.153% * 0.0753% (0.61 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB THR 2 14.86 +/- 1.64 0.326% * 0.0345% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 85 20.29 +/- 1.37 0.119% * 0.0930% (0.75 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB THR 2 22.03 +/- 1.04 0.091% * 0.1050% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HB THR 85 21.55 +/- 0.97 0.097% * 0.0930% (0.75 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB THR 2 22.94 +/- 0.89 0.080% * 0.1113% (0.90 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HB THR 2 41.92 +/-13.85 0.106% * 0.0309% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HB THR 85 26.61 +/- 1.76 0.053% * 0.0288% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HB THR 85 33.46 +/- 8.18 0.050% * 0.0258% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.97 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 = 3.3, residual support = 20.3: O T QG2 THR 2 - HA THR 2 2.43 +/- 0.11 96.526% * 98.5448% (0.62 10.0 10.00 3.30 20.26) = 99.996% kept HB3 LEU 68 - HA THR 2 10.16 +/- 0.95 1.519% * 0.1058% (0.66 1.0 1.00 0.02 0.02) = 0.002% T QG2 THR 14 - HA THR 2 22.29 +/- 2.13 0.143% * 1.0098% (0.63 1.0 10.00 0.02 0.02) = 0.002% HB3 LYS+ 20 - HA THR 2 16.04 +/- 0.83 0.348% * 0.0855% (0.54 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 2 19.90 +/- 0.96 0.181% * 0.0916% (0.57 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 2 20.97 +/- 0.75 0.153% * 0.1058% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 2 13.83 +/- 1.78 0.626% * 0.0165% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA THR 2 16.98 +/- 1.57 0.323% * 0.0238% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - HA THR 2 20.16 +/- 1.54 0.181% * 0.0165% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 18.4: O T QG2 THR 106 - HA THR 106 2.60 +/- 0.11 97.813% * 97.9895% (0.96 10.0 10.00 2.29 18.43) = 99.991% kept T QG1 VAL 38 - HA THR 106 25.33 +/- 7.90 0.557% * 0.9066% (0.89 1.0 10.00 0.02 0.02) = 0.005% T QG2 THR 62 - HA THR 106 26.16 +/- 7.43 0.322% * 0.9066% (0.89 1.0 10.00 0.02 0.02) = 0.003% QG2 THR 10 - HA THR 106 25.00 +/- 7.57 0.677% * 0.0982% (0.96 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 43 - HA THR 106 23.66 +/- 5.91 0.305% * 0.0820% (0.80 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 41 - HA THR 106 23.83 +/- 7.59 0.325% * 0.0172% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.94 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 = 1.93, residual support = 18.4: O T QG2 THR 106 - HB THR 106 2.17 +/- 0.01 97.598% * 97.9904% (0.99 10.0 10.00 1.93 18.43) = 99.991% kept T QG1 VAL 38 - HB THR 106 25.22 +/- 8.38 0.580% * 0.9691% (0.98 1.0 10.00 0.02 0.02) = 0.006% T QG2 THR 62 - HB THR 106 26.08 +/- 7.84 0.213% * 0.8258% (0.84 1.0 10.00 0.02 0.02) = 0.002% QG2 THR 10 - HB THR 106 25.02 +/- 8.27 1.126% * 0.0988% (1.00 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 43 - HB THR 106 23.60 +/- 6.45 0.286% * 0.0913% (0.92 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 41 - HB THR 106 23.84 +/- 7.87 0.197% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 2.91 +/- 0.38 98.777% * 97.9633% (0.81 10.0 1.00 1.27 2.54) = 99.997% kept T QG2 THR 10 - HA THR 111 35.78 +/- 8.91 0.110% * 1.3387% (0.70 1.0 10.00 0.02 0.02) = 0.002% HB3 LEU 57 - HA THR 111 45.23 +/-13.70 0.329% * 0.1279% (0.67 1.0 1.00 0.02 0.02) = 0.000% T QG2 THR 14 - HA THR 111 36.69 +/- 8.30 0.084% * 0.2582% (0.14 1.0 10.00 0.02 0.02) = 0.000% HG2 ARG+ 74 - HA THR 111 47.89 +/-15.96 0.135% * 0.1583% (0.83 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HA THR 111 22.32 +/- 1.01 0.240% * 0.0417% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HA THR 111 33.98 +/- 8.62 0.138% * 0.0373% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA THR 111 45.65 +/-13.60 0.107% * 0.0373% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 111 46.47 +/-13.03 0.079% * 0.0373% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.801, support = 1.99, residual support = 18.4: O T HB THR 106 - QG2 THR 106 2.17 +/- 0.01 58.976% * 74.4525% (0.90 10.0 10.00 1.93 18.43) = 84.508% kept O T HA THR 106 - QG2 THR 106 2.60 +/- 0.11 34.845% * 23.0819% (0.28 10.0 10.00 2.29 18.43) = 15.479% kept T HB THR 106 - QG1 VAL 38 25.22 +/- 8.38 0.336% * 0.7043% (0.85 1.0 10.00 0.02 0.02) = 0.005% T HB THR 106 - QG2 THR 62 26.08 +/- 7.84 0.131% * 0.6677% (0.80 1.0 10.00 0.02 0.02) = 0.002% HA1 GLY 40 - QG1 VAL 38 7.19 +/- 0.43 1.706% * 0.0445% (0.54 1.0 1.00 0.02 12.20) = 0.001% HB2 SER 45 - QG2 THR 62 11.12 +/- 2.57 0.900% * 0.0743% (0.89 1.0 1.00 0.02 0.02) = 0.001% T HA THR 106 - QG1 VAL 38 25.33 +/- 7.90 0.218% * 0.2183% (0.26 1.0 10.00 0.02 0.02) = 0.001% HB2 SER 45 - QG1 VAL 38 12.04 +/- 1.29 0.446% * 0.0784% (0.94 1.0 1.00 0.02 0.02) = 0.001% T HA THR 106 - QG2 THR 62 26.16 +/- 7.43 0.106% * 0.2070% (0.25 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 25 - QG2 THR 62 13.64 +/- 1.65 0.296% * 0.0622% (0.75 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 23 - QG1 VAL 38 9.35 +/- 1.70 1.124% * 0.0121% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 25 - QG1 VAL 38 15.34 +/- 1.28 0.182% * 0.0656% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 45 - QG2 THR 106 24.37 +/- 7.21 0.097% * 0.0828% (1.00 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 25 - QG2 THR 106 29.37 +/- 9.35 0.093% * 0.0693% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 40 - QG2 THR 62 17.50 +/- 1.82 0.129% * 0.0422% (0.51 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 40 - QG2 THR 106 25.51 +/- 8.29 0.093% * 0.0470% (0.57 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 23 - QG2 THR 62 14.76 +/- 0.95 0.201% * 0.0115% (0.14 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 23 - QG2 THR 106 28.12 +/- 9.11 0.076% * 0.0128% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - QG2 THR 106 35.80 +/- 3.97 0.017% * 0.0231% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - QG1 VAL 38 56.23 +/-13.57 0.014% * 0.0218% (0.26 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - QG2 THR 62 56.33 +/-12.64 0.014% * 0.0207% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.569, support = 2.97, residual support = 22.5: O T HA THR 2 - QG2 THR 2 2.43 +/- 0.11 25.370% * 55.5075% (0.76 10.0 10.00 3.30 20.26) = 47.707% kept O T HB THR 2 - QG2 THR 2 2.14 +/- 0.01 36.297% * 33.7419% (0.46 10.0 10.00 2.32 20.26) = 41.490% kept O T HB THR 14 - QG2 THR 14 2.16 +/- 0.02 35.439% * 8.9936% (0.12 10.0 10.00 4.01 40.95) = 10.798% kept T HB THR 85 - QG2 THR 14 13.16 +/- 1.60 0.198% * 0.1621% (0.22 1.0 10.00 0.02 0.02) = 0.001% T HA THR 2 - QG2 THR 14 22.29 +/- 2.13 0.036% * 0.5816% (0.80 1.0 10.00 0.02 0.02) = 0.001% HA LYS+ 92 - QG2 THR 14 13.80 +/- 3.12 0.387% * 0.0354% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG2 THR 14 17.06 +/- 5.86 0.331% * 0.0354% (0.49 1.0 1.00 0.02 0.02) = 0.000% T HB THR 2 - QG2 THR 14 24.33 +/- 2.18 0.027% * 0.3535% (0.49 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG2 THR 2 13.20 +/- 0.72 0.161% * 0.0556% (0.76 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 89 - QG2 THR 14 10.29 +/- 3.05 0.768% * 0.0115% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QG2 THR 14 13.56 +/- 1.44 0.169% * 0.0523% (0.72 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG2 THR 14 15.17 +/- 1.75 0.121% * 0.0583% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA LEU 37 - QG2 THR 14 11.07 +/- 2.81 0.464% * 0.0115% (0.16 1.0 1.00 0.02 0.02) = 0.000% T HB THR 85 - QG2 THR 2 26.02 +/- 1.80 0.022% * 0.1547% (0.21 1.0 10.00 0.02 0.02) = 0.000% T HB THR 14 - QG2 THR 2 22.92 +/- 1.74 0.032% * 0.0858% (0.12 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG2 THR 2 26.39 +/- 6.26 0.033% * 0.0337% (0.46 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QG2 THR 2 27.29 +/- 1.86 0.019% * 0.0499% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - QG2 THR 2 27.45 +/- 3.78 0.023% * 0.0337% (0.46 1.0 1.00 0.02 0.02) = 0.000% HA LEU 37 - QG2 THR 2 19.78 +/- 1.92 0.054% * 0.0110% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG2 THR 2 52.34 +/-15.69 0.022% * 0.0097% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 89 - QG2 THR 2 27.72 +/- 1.84 0.018% * 0.0110% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG2 THR 14 47.55 +/-10.52 0.009% * 0.0102% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.57 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 = 0.487, support = 0.02, residual support = 0.1: HA VAL 82 - QG2 THR 14 7.16 +/- 1.25 43.503% * 2.4058% (0.33 1.00 0.02 0.28) = 31.408% kept HA LEU 35 - QG2 THR 14 9.69 +/- 3.28 28.804% * 2.8484% (0.39 1.00 0.02 0.02) = 24.622% kept HB2 SER 27 - QG2 THR 2 14.27 +/- 1.54 6.946% * 5.0088% (0.69 1.00 0.02 0.02) = 10.442% kept T HA THR 111 - QG2 THR 14 36.69 +/- 8.30 0.544% * 55.3558% (0.76 10.00 0.02 0.02) = 9.036% kept HB THR 62 - QG2 THR 14 16.52 +/- 2.32 4.087% * 3.7856% (0.52 1.00 0.02 0.02) = 4.643% kept HB2 SER 27 - QG2 THR 14 18.48 +/- 1.68 2.811% * 5.2481% (0.72 1.00 0.02 0.02) = 4.428% kept HA LEU 35 - QG2 THR 2 16.08 +/- 1.42 4.604% * 2.7185% (0.37 1.00 0.02 0.02) = 3.756% kept HA LYS+ 109 - QG2 THR 2 37.21 +/-13.04 2.093% * 5.5850% (0.76 1.00 0.02 0.02) = 3.508% kept HA THR 111 - QG2 THR 2 41.44 +/-13.73 1.912% * 5.2832% (0.72 1.00 0.02 0.02) = 3.031% kept HB THR 62 - QG2 THR 2 21.56 +/- 1.85 2.035% * 3.6130% (0.49 1.00 0.02 0.02) = 2.207% kept HA LYS+ 109 - QG2 THR 14 31.96 +/- 8.41 1.017% * 5.8518% (0.80 1.00 0.02 0.02) = 1.786% kept HA VAL 82 - QG2 THR 2 22.93 +/- 1.65 1.644% * 2.2961% (0.31 1.00 0.02 0.02) = 1.133% kept Distance limit 3.02 A violated in 18 structures by 3.47 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 = 3.65, residual support = 35.3: O T HB2 ASP- 63 - HB3 ASP- 63 1.75 +/- 0.00 47.020% * 45.3454% (0.50 10.0 10.00 3.99 25.50) = 53.000% kept O T HB2 ASP- 30 - HB3 ASP- 30 1.75 +/- 0.00 47.020% * 40.0394% (0.44 10.0 10.00 3.28 46.53) = 46.798% kept T HB2 ASP- 70 - HB3 ASP- 63 7.95 +/- 1.06 0.628% * 12.3139% (0.50 1.0 10.00 0.54 0.02) = 0.192% kept T HB2 ASP- 30 - HB3 ASP- 63 11.28 +/- 1.20 0.222% * 0.4535% (0.50 1.0 10.00 0.02 0.02) = 0.003% T HB2 ASP- 63 - HB3 ASP- 30 10.75 +/- 1.01 0.222% * 0.4004% (0.44 1.0 10.00 0.02 0.02) = 0.002% T HB2 ASP- 70 - HB3 ASP- 30 11.81 +/- 0.92 0.168% * 0.4004% (0.44 1.0 10.00 0.02 0.02) = 0.002% HE3 LYS+ 33 - HB3 ASP- 30 6.53 +/- 1.28 2.093% * 0.0301% (0.33 1.0 1.00 0.02 17.88) = 0.002% HE2 LYS+ 33 - HB3 ASP- 30 6.54 +/- 1.37 1.603% * 0.0082% (0.09 1.0 1.00 0.02 17.88) = 0.000% T HB3 PHE 16 - HB3 ASP- 63 24.57 +/- 1.50 0.018% * 0.4214% (0.47 1.0 10.00 0.02 0.02) = 0.000% T HB3 PHE 16 - HB3 ASP- 30 24.06 +/- 1.33 0.019% * 0.3721% (0.41 1.0 10.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 63 12.21 +/- 1.54 0.161% * 0.0341% (0.38 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 63 11.57 +/- 2.86 0.410% * 0.0093% (0.10 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 63 16.40 +/- 2.46 0.074% * 0.0461% (0.51 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HB3 ASP- 30 17.98 +/- 1.74 0.048% * 0.0407% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 63 19.57 +/- 2.92 0.045% * 0.0359% (0.40 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 63 13.15 +/- 1.60 0.127% * 0.0093% (0.10 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 30 18.11 +/- 4.08 0.105% * 0.0082% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 30 25.76 +/- 2.75 0.017% * 0.0317% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 0.491, support = 3.66, residual support = 35.4: O T HB3 ASP- 63 - HB2 ASP- 63 1.75 +/- 0.00 46.718% * 50.5233% (0.52 10.0 10.00 3.99 25.50) = 52.762% kept O T HB3 ASP- 30 - HB2 ASP- 30 1.75 +/- 0.00 46.718% * 45.0098% (0.46 10.0 10.00 3.28 46.53) = 47.004% kept QB ASP- 15 - HB3 PHE 16 4.08 +/- 0.83 4.774% * 2.0613% (0.10 1.0 1.00 4.10 51.51) = 0.220% kept T HB3 ASP- 63 - HB2 ASP- 70 7.95 +/- 1.06 0.624% * 0.5052% (0.52 1.0 10.00 0.02 0.02) = 0.007% T HB3 ASP- 63 - HB2 ASP- 30 11.28 +/- 1.20 0.221% * 0.5052% (0.52 1.0 10.00 0.02 0.02) = 0.002% T HB3 ASP- 30 - HB2 ASP- 63 10.75 +/- 1.01 0.221% * 0.4501% (0.46 1.0 10.00 0.02 0.02) = 0.002% T HB3 ASP- 30 - HB2 ASP- 70 11.81 +/- 0.92 0.167% * 0.4501% (0.46 1.0 10.00 0.02 0.02) = 0.002% HB3 ASP- 90 - HB2 ASP- 63 20.00 +/- 3.91 0.126% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 70 18.15 +/- 4.11 0.082% * 0.0261% (0.27 1.0 1.00 0.02 0.02) = 0.000% T HB3 ASP- 63 - HB3 PHE 16 24.57 +/- 1.50 0.018% * 0.1204% (0.12 1.0 10.00 0.02 0.02) = 0.000% T HB3 ASP- 30 - HB3 PHE 16 24.06 +/- 1.33 0.019% * 0.1072% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 63 19.56 +/- 3.26 0.050% * 0.0261% (0.27 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 30 20.95 +/- 1.65 0.029% * 0.0422% (0.43 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 63 21.50 +/- 2.08 0.028% * 0.0422% (0.43 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 70 24.09 +/- 2.60 0.021% * 0.0422% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HB2 ASP- 30 24.45 +/- 2.81 0.021% * 0.0261% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 30 23.16 +/- 2.64 0.026% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 70 25.46 +/- 3.23 0.024% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 90 - HB3 PHE 16 17.48 +/- 3.76 0.080% * 0.0041% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HB3 PHE 16 21.76 +/- 2.90 0.034% * 0.0062% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 42.3: O T HB2 ASP- 54 - HB3 ASP- 54 1.75 +/- 0.00 99.857% * 97.1724% (0.06 10.0 10.00 2.31 42.31) = 99.999% kept T HB2 ASP- 83 - HB3 ASP- 54 25.60 +/- 1.80 0.034% * 2.4060% (0.14 1.0 10.00 0.02 0.02) = 0.001% HB3 TYR 100 - HB3 ASP- 54 31.24 +/- 7.55 0.079% * 0.3141% (0.19 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 54 26.59 +/- 1.76 0.030% * 0.1074% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.58 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 = 42.3: O T HB3 ASP- 54 - HB2 ASP- 54 1.75 +/- 0.00 99.722% * 99.4099% (0.06 10.0 10.00 2.31 42.31) = 100.000% kept HB3 ASP- 83 - HB2 ASP- 54 25.36 +/- 1.99 0.035% * 0.3157% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 90 - HB2 ASP- 54 24.00 +/- 4.14 0.057% * 0.1444% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 54 19.03 +/- 3.41 0.129% * 0.0497% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 26 - HB2 ASP- 54 23.67 +/- 3.49 0.056% * 0.0803% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.43 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 = 0.875, support = 3.87, residual support = 50.7: O T HB3 ASP- 6 - HA ASP- 6 2.80 +/- 0.26 74.972% * 62.7599% (0.92 10.0 10.00 3.80 50.89) = 91.005% kept T HB3 TYR 5 - HA ASP- 6 4.96 +/- 0.12 14.238% * 30.5485% (0.45 1.0 10.00 4.73 50.93) = 8.413% kept HB3 ASP- 75 - HA ASP- 6 7.35 +/- 0.74 4.648% * 6.4335% (0.82 1.0 1.00 2.29 13.25) = 0.578% kept QE LYS+ 99 - HA ASP- 6 22.41 +/- 7.71 1.385% * 0.0626% (0.91 1.0 1.00 0.02 0.02) = 0.002% QB MET 102 - HA ASP- 6 23.99 +/- 8.59 2.646% * 0.0156% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS 80 - HA ASP- 6 13.63 +/- 0.78 0.693% * 0.0456% (0.66 1.0 1.00 0.02 0.02) = 0.001% QB ASN 29 - HA ASP- 6 16.02 +/- 1.18 0.426% * 0.0622% (0.91 1.0 1.00 0.02 0.02) = 0.001% HB3 ASP- 93 - HA ASP- 6 23.62 +/- 4.72 0.217% * 0.0406% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HA ASP- 6 16.77 +/- 0.55 0.367% * 0.0174% (0.25 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HA ASP- 6 16.59 +/- 1.92 0.409% * 0.0140% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.85 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 = 3.42, residual support = 50.9: O T HB2 ASP- 6 - HA ASP- 6 2.76 +/- 0.25 99.052% * 99.8473% (0.91 10.0 10.00 3.42 50.89) = 99.999% kept HG2 GLU- 36 - HA ASP- 6 15.02 +/- 1.29 0.689% * 0.0526% (0.48 1.0 1.00 0.02 0.02) = 0.000% QB ASN 88 - HA ASP- 6 20.61 +/- 1.70 0.258% * 0.1001% (0.92 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.794, support = 3.23, residual support = 52.1: O T HB2 ASP- 30 - HA ASP- 30 3.03 +/- 0.04 27.578% * 50.9068% (0.92 10.0 10.00 3.22 46.53) = 52.336% kept O T HB2 ASP- 70 - HA ASP- 70 2.92 +/- 0.11 31.279% * 37.4252% (0.68 10.0 10.00 3.31 62.01) = 43.638% kept HE3 LYS+ 33 - HA ASP- 30 4.54 +/- 1.36 16.893% * 3.7048% (0.52 1.0 1.00 2.57 17.88) = 2.333% kept HE2 LYS+ 33 - HA ASP- 30 4.48 +/- 1.42 17.040% * 2.3946% (0.28 1.0 1.00 3.05 17.88) = 1.521% kept T HB2 ASP- 63 - HA ASP- 70 9.02 +/- 1.60 1.272% * 2.8585% (0.68 1.0 10.00 0.15 0.02) = 0.136% kept T HB2 ASP- 63 - HA ASP- 30 11.39 +/- 0.57 0.536% * 0.5091% (0.92 1.0 10.00 0.02 0.02) = 0.010% T HE3 LYS+ 58 - HA ASP- 70 9.28 +/- 2.93 1.976% * 0.1155% (0.21 1.0 10.00 0.02 0.74) = 0.009% T HB2 ASP- 70 - HA ASP- 30 13.49 +/- 0.81 0.340% * 0.5091% (0.92 1.0 10.00 0.02 0.02) = 0.006% T HB2 ASP- 30 - HA ASP- 70 13.33 +/- 0.66 0.340% * 0.3743% (0.68 1.0 10.00 0.02 0.02) = 0.005% T HE3 LYS+ 58 - HA ASP- 30 18.80 +/- 3.74 0.261% * 0.1571% (0.28 1.0 10.00 0.02 0.02) = 0.002% HD3 ARG+ 74 - HA ASP- 70 9.84 +/- 2.38 1.205% * 0.0336% (0.61 1.0 1.00 0.02 0.02) = 0.002% T HB3 PHE 16 - HA ASP- 30 22.78 +/- 1.66 0.066% * 0.4990% (0.90 1.0 10.00 0.02 0.02) = 0.001% T HB3 PHE 16 - HA ASP- 70 26.68 +/- 1.63 0.043% * 0.3668% (0.66 1.0 10.00 0.02 0.02) = 0.001% HB2 ASP- 54 - HA ASP- 70 16.77 +/- 3.87 0.368% * 0.0227% (0.41 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASP- 30 19.12 +/- 1.42 0.114% * 0.0457% (0.82 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 70 17.59 +/- 1.05 0.141% * 0.0212% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 70 14.69 +/- 1.44 0.270% * 0.0058% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 30 26.11 +/- 2.12 0.048% * 0.0309% (0.56 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 70 18.21 +/- 1.12 0.127% * 0.0116% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 30 19.31 +/- 1.21 0.105% * 0.0079% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 46.5: O HB3 ASP- 30 - HA ASP- 30 2.62 +/- 0.12 90.477% * 99.4590% (0.67 10.0 3.00 46.53) = 99.994% kept HB3 ASP- 63 - HA ASP- 70 9.21 +/- 1.48 2.965% * 0.0806% (0.54 1.0 0.02 0.02) = 0.003% HB3 ASP- 63 - HA ASP- 30 12.02 +/- 0.92 0.997% * 0.1097% (0.74 1.0 0.02 0.02) = 0.001% QB MET 96 - HA ASP- 30 17.29 +/- 7.72 3.041% * 0.0185% (0.12 1.0 0.02 0.02) = 0.001% HB3 ASP- 30 - HA ASP- 70 13.96 +/- 0.80 0.626% * 0.0731% (0.49 1.0 0.02 0.02) = 0.001% HB3 ASP- 54 - HA ASP- 70 16.08 +/- 3.62 0.631% * 0.0311% (0.21 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HA ASP- 30 20.39 +/- 2.12 0.217% * 0.0721% (0.48 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HA ASP- 70 24.01 +/- 2.51 0.137% * 0.0530% (0.36 1.0 0.02 0.02) = 0.000% QB MET 96 - HA ASP- 70 21.80 +/- 6.48 0.444% * 0.0136% (0.09 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HA ASP- 30 22.05 +/- 2.98 0.221% * 0.0271% (0.18 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 30 25.85 +/- 2.33 0.102% * 0.0423% (0.28 1.0 0.02 0.02) = 0.000% HB3 ASP- 90 - HA ASP- 70 25.89 +/- 3.15 0.140% * 0.0199% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.19 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 = 2.3, residual support = 29.1: O HA ASP- 55 - HB3 ASP- 55 2.62 +/- 0.12 96.827% * 99.5670% (0.93 10.0 2.30 29.15) = 99.998% kept HA ASP- 75 - HB3 ASP- 55 14.89 +/- 1.62 0.677% * 0.0871% (0.81 1.0 0.02 0.02) = 0.001% HA SER 95 - HB3 ASP- 55 26.58 +/- 6.32 0.297% * 0.0985% (0.92 1.0 0.02 0.02) = 0.000% HA VAL 82 - HB3 ASP- 55 19.22 +/- 2.29 0.286% * 0.0839% (0.78 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - HB3 ASP- 55 17.12 +/- 2.39 0.436% * 0.0450% (0.42 1.0 0.02 0.02) = 0.000% HA LYS+ 109 - HB3 ASP- 55 44.25 +/-16.29 0.991% * 0.0155% (0.14 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 ASP- 55 22.94 +/- 3.84 0.204% * 0.0377% (0.35 1.0 0.02 0.02) = 0.000% HA ASN 29 - HB3 ASP- 55 23.94 +/- 2.12 0.149% * 0.0310% (0.29 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HB3 ASP- 55 24.59 +/- 2.44 0.134% * 0.0343% (0.32 1.0 0.02 0.02) = 0.000% Distance limit 3.63 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 = 2.98, residual support = 29.1: O HA ASP- 55 - HB2 ASP- 55 3.02 +/- 0.07 96.556% * 99.5237% (0.92 10.0 2.98 29.15) = 99.997% kept HA ASP- 75 - HB2 ASP- 55 15.82 +/- 1.52 0.781% * 0.0995% (0.92 1.0 0.02 0.02) = 0.001% HA SER 95 - HB2 ASP- 55 26.08 +/- 6.17 0.579% * 0.1006% (0.93 1.0 0.02 0.02) = 0.001% HA LYS+ 69 - HB2 ASP- 55 17.58 +/- 2.39 0.590% * 0.0657% (0.61 1.0 0.02 0.02) = 0.000% HA VAL 82 - HB2 ASP- 55 18.57 +/- 2.39 0.484% * 0.0657% (0.61 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 ASP- 55 22.90 +/- 3.93 0.321% * 0.0575% (0.53 1.0 0.02 0.02) = 0.000% HA ASN 29 - HB2 ASP- 55 23.68 +/- 2.02 0.228% * 0.0494% (0.46 1.0 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 55 24.51 +/- 3.33 0.256% * 0.0178% (0.16 1.0 0.02 0.02) = 0.000% HB2 SER 27 - HB2 ASP- 55 24.55 +/- 2.40 0.206% * 0.0201% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.42 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 = 3.68, residual support = 25.5: O HB3 ASP- 63 - HA ASP- 63 2.81 +/- 0.14 87.525% * 99.7654% (0.90 10.0 3.68 25.50) = 99.997% kept HB3 ASP- 30 - HA ASP- 63 11.34 +/- 0.91 1.449% * 0.0937% (0.84 1.0 0.02 0.02) = 0.002% QB MET 96 - HA ASP- 63 16.87 +/- 7.57 4.249% * 0.0241% (0.22 1.0 0.02 0.02) = 0.001% QB ASP- 15 - HA ASN 88 11.82 +/- 3.14 3.674% * 0.0080% (0.07 1.0 0.02 0.02) = 0.000% QB MET 96 - HA ASN 88 15.27 +/- 4.41 1.935% * 0.0047% (0.04 1.0 0.02 0.02) = 0.000% QB ASP- 15 - HA ASP- 63 21.80 +/- 2.07 0.217% * 0.0406% (0.36 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 63 21.12 +/- 2.92 0.302% * 0.0214% (0.19 1.0 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASN 88 19.90 +/- 2.25 0.325% * 0.0196% (0.18 1.0 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASN 88 22.79 +/- 1.88 0.183% * 0.0184% (0.17 1.0 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASN 88 25.42 +/- 2.84 0.141% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.65 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 = 3.67, residual support = 25.5: O HB2 ASP- 63 - HA ASP- 63 2.90 +/- 0.16 87.477% * 99.2573% (0.90 10.0 3.67 25.50) = 99.991% kept HB2 ASP- 70 - HA ASP- 63 9.84 +/- 1.01 2.604% * 0.0993% (0.90 1.0 0.02 0.02) = 0.003% HE3 LYS+ 33 - HA ASP- 63 11.39 +/- 2.15 1.928% * 0.0861% (0.78 1.0 0.02 0.02) = 0.002% HB2 ASP- 30 - HA ASP- 63 11.40 +/- 0.92 1.525% * 0.0993% (0.90 1.0 0.02 0.02) = 0.002% HD3 ARG+ 74 - HA ASP- 63 18.70 +/- 2.42 0.410% * 0.1073% (0.97 1.0 0.02 0.02) = 0.001% HE2 LYS+ 33 - HA ASP- 63 12.36 +/- 2.21 1.487% * 0.0166% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASP- 63 21.53 +/- 2.62 0.254% * 0.0898% (0.81 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA ASP- 63 13.80 +/- 2.67 1.257% * 0.0166% (0.15 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HA ASN 88 15.80 +/- 3.33 0.831% * 0.0176% (0.16 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HA ASP- 63 25.39 +/- 1.58 0.140% * 0.0898% (0.81 1.0 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASN 88 18.39 +/- 2.46 0.457% * 0.0169% (0.15 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HA ASN 88 20.36 +/- 2.59 0.328% * 0.0195% (0.18 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HA ASN 88 22.49 +/- 1.74 0.208% * 0.0195% (0.18 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HA ASN 88 24.97 +/- 3.08 0.171% * 0.0176% (0.16 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HA ASN 88 25.95 +/- 2.02 0.135% * 0.0195% (0.18 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA ASN 88 27.66 +/- 1.56 0.107% * 0.0210% (0.19 1.0 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASN 88 18.93 +/- 2.73 0.454% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA ASN 88 22.45 +/- 2.67 0.225% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 4.11 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 = 62.0: O T HA ASP- 70 - HB3 ASP- 70 2.81 +/- 0.16 89.944% * 99.5412% (0.75 10.0 10.00 3.31 62.01) = 99.993% kept HA1 GLY 59 - HB3 ASP- 70 9.68 +/- 3.16 4.995% * 0.0528% (0.40 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 58 - HB3 ASP- 70 11.52 +/- 3.33 2.334% * 0.0768% (0.58 1.0 1.00 0.02 0.74) = 0.002% HA ASP- 30 - HB3 ASP- 70 13.97 +/- 0.81 0.786% * 0.1004% (0.75 1.0 1.00 0.02 0.02) = 0.001% HA VAL 4 - HB3 ASP- 70 12.74 +/- 0.73 0.990% * 0.0413% (0.31 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - HB3 ASP- 70 17.44 +/- 2.72 0.473% * 0.0569% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 ASP- 70 43.30 +/-13.34 0.119% * 0.0901% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB3 ASP- 70 22.32 +/- 1.70 0.199% * 0.0250% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - HB3 ASP- 70 51.14 +/-15.15 0.160% * 0.0155% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 37.9: O T HB2 ASP- 83 - HA ASP- 83 2.68 +/- 0.23 99.401% * 99.9617% (0.48 10.0 10.00 3.00 37.89) = 100.000% kept HB3 TYR 100 - HA ASP- 83 18.28 +/- 4.86 0.599% * 0.0383% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.87 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 = 37.9: O T HB3 ASP- 83 - HA ASP- 83 2.83 +/- 0.24 99.505% * 99.8372% (0.38 10.0 10.00 3.00 37.89) = 99.999% kept HG3 MET 26 - HA ASP- 83 17.44 +/- 1.56 0.495% * 0.1628% (0.61 1.0 1.00 0.02 0.02) = 0.001% 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 = 31.4: O T HB3 ASP- 90 - HA ASP- 90 2.64 +/- 0.18 92.740% * 98.7768% (0.88 10.0 10.00 2.60 31.41) = 99.955% kept T QB ASP- 15 - HA ASP- 90 13.30 +/- 3.78 3.866% * 0.7909% (0.70 1.0 10.00 0.02 0.02) = 0.033% T HB3 ASP- 83 - HA ASP- 90 9.67 +/- 1.95 3.226% * 0.3369% (0.30 1.0 10.00 0.02 0.02) = 0.012% HB3 ASP- 54 - HA ASP- 90 24.89 +/- 3.75 0.168% * 0.0953% (0.85 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 3.59, residual support = 31.4: O T HB2 ASP- 90 - HA ASP- 90 2.94 +/- 0.23 96.880% * 99.1348% (0.88 10.0 10.00 3.59 31.41) = 99.987% kept T HB3 ASP- 44 - HA ASP- 90 15.87 +/- 3.47 1.391% * 0.8280% (0.73 1.0 10.00 0.02 0.02) = 0.012% QB MET 96 - HA ASP- 90 13.80 +/- 2.87 1.729% * 0.0372% (0.33 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.07 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 = 26.9: O T HB2 ASP- 93 - HA ASP- 93 2.69 +/- 0.28 93.990% * 99.5480% (0.79 10.0 10.00 2.96 26.93) = 99.994% kept HB2 ASP- 44 - HA ASP- 93 15.95 +/- 5.26 3.204% * 0.0804% (0.64 1.0 1.00 0.02 0.02) = 0.003% T HB2 ASP- 93 - HA LYS+ 20 21.24 +/- 4.90 0.982% * 0.2588% (0.21 1.0 10.00 0.02 0.02) = 0.003% HB3 PHE 51 - HA ASP- 93 20.20 +/- 4.93 0.680% * 0.0729% (0.58 1.0 1.00 0.02 0.02) = 0.001% HB3 PHE 51 - HA LYS+ 20 15.01 +/- 1.18 0.651% * 0.0190% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 20 16.75 +/- 2.62 0.492% * 0.0209% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.767, support = 2.95, residual support = 26.9: O T HB3 ASP- 93 - HA ASP- 93 2.69 +/- 0.29 71.500% * 97.6265% (0.77 10.0 10.00 2.96 26.93) = 99.741% kept QG MET 18 - HA LYS+ 20 6.08 +/- 1.17 11.417% * 1.5321% (0.15 1.0 1.00 1.60 10.22) = 0.250% kept QG MET 18 - HA ASP- 93 16.91 +/- 4.52 1.889% * 0.0735% (0.58 1.0 1.00 0.02 0.02) = 0.002% T HB3 ASP- 93 - HA LYS+ 20 21.41 +/- 4.84 0.448% * 0.2538% (0.20 1.0 10.00 0.02 0.02) = 0.002% QB ASN 29 - HA ASP- 93 16.04 +/- 6.31 2.265% * 0.0416% (0.33 1.0 1.00 0.02 0.02) = 0.001% HB3 TYR 5 - HA LYS+ 20 9.03 +/- 0.67 2.419% * 0.0263% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB3 ASP- 6 - HA LYS+ 20 7.02 +/- 0.70 4.700% * 0.0128% (0.10 1.0 1.00 0.02 1.25) = 0.001% QE LYS+ 99 - HA ASP- 93 12.50 +/- 2.47 1.113% * 0.0454% (0.36 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS 80 - HA ASP- 93 15.75 +/- 3.55 0.513% * 0.0934% (0.74 1.0 1.00 0.02 0.02) = 0.001% HB3 HIS 80 - HA LYS+ 20 13.06 +/- 1.35 0.817% * 0.0243% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 75 - HA LYS+ 20 12.60 +/- 0.97 0.813% * 0.0201% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - HA ASP- 93 22.62 +/- 4.22 0.153% * 0.1012% (0.80 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA LYS+ 20 20.46 +/- 8.04 1.278% * 0.0118% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 75 - HA ASP- 93 26.72 +/- 4.86 0.088% * 0.0773% (0.61 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 93 24.79 +/- 4.50 0.136% * 0.0492% (0.39 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HA LYS+ 20 15.38 +/- 1.16 0.451% * 0.0108% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.681, support = 7.69, residual support = 266.2: * T HE2 LYS+ 58 - HA LYS+ 58 3.30 +/- 1.20 66.524% * 92.7108% (0.70 10.00 7.93 273.84) = 96.471% kept T HB2 ASP- 52 - HA LYS+ 58 5.37 +/- 0.91 31.272% * 7.2136% (0.10 10.00 1.15 57.46) = 3.528% kept HD3 ARG+ 47 - HA LYS+ 58 13.12 +/- 2.00 1.779% * 0.0231% (0.18 1.00 0.02 0.02) = 0.001% HB2 TYR 100 - HA LYS+ 58 27.48 +/- 5.74 0.425% * 0.0525% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.01 A, kept. Peak 1073 (2.94, 4.38, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.702, support = 6.34, residual support = 272.3: * T HE3 LYS+ 58 - HA LYS+ 58 3.70 +/- 0.66 64.462% * 95.2246% (0.70 10.00 6.38 273.84) = 99.257% kept HB2 PHE 51 - HA LYS+ 58 7.14 +/- 0.57 13.098% * 3.1818% (0.65 1.00 0.72 78.66) = 0.674% kept T HB2 ASP- 70 - HA LYS+ 58 11.95 +/- 3.37 6.308% * 0.2939% (0.22 10.00 0.02 0.74) = 0.030% T HB2 ASP- 63 - HA LYS+ 58 11.99 +/- 2.55 4.750% * 0.2939% (0.22 10.00 0.02 0.02) = 0.023% T HB2 ASP- 30 - HA LYS+ 58 17.86 +/- 2.65 1.102% * 0.2939% (0.22 10.00 0.02 0.02) = 0.005% HB2 ASP- 55 - HA LYS+ 58 9.85 +/- 0.53 4.389% * 0.0578% (0.43 1.00 0.02 0.02) = 0.004% T HB3 PHE 16 - HA LYS+ 58 20.35 +/- 1.92 0.545% * 0.3915% (0.29 10.00 0.02 0.02) = 0.003% HG2 MET 26 - HA LYS+ 58 16.98 +/- 3.45 1.440% * 0.0691% (0.51 1.00 0.02 0.02) = 0.002% HE2 LYS+ 33 - HA LYS+ 58 20.46 +/- 1.88 0.501% * 0.0952% (0.70 1.00 0.02 0.02) = 0.001% HD3 ARG+ 74 - HA LYS+ 58 11.47 +/- 1.82 3.018% * 0.0129% (0.10 1.00 0.02 0.02) = 0.001% HB3 TYR 107 - HA LYS+ 58 37.18 +/-11.83 0.387% * 0.0854% (0.63 1.00 0.02 0.02) = 0.001% Distance limit 4.72 A violated in 0 structures by 0.02 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 = 6.9, residual support = 323.3: T QD2 LEU 57 - HA LEU 57 2.14 +/- 0.31 100.000% *100.0000% (0.67 10.00 6.90 323.33) = 100.000% kept Distance limit 3.24 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 = 0.654, support = 6.76, residual support = 191.1: HB3 LYS+ 58 - HA LEU 57 4.35 +/- 0.31 46.281% * 58.3368% (0.68 7.18 191.22) = 70.924% kept HG2 LYS+ 58 - HA LEU 57 5.46 +/- 0.80 26.874% * 41.1029% (0.60 5.76 191.22) = 29.017% kept HG2 ARG+ 78 - HA LEU 57 7.47 +/- 1.20 12.094% * 0.0931% (0.39 0.02 0.02) = 0.030% HG13 ILE 9 - HA LEU 57 13.26 +/- 2.62 3.211% * 0.1130% (0.47 0.02 0.02) = 0.010% QB ALA 13 - HA LEU 57 14.19 +/- 1.99 1.718% * 0.1556% (0.65 0.02 0.02) = 0.007% HG3 LYS+ 66 - HA LEU 57 14.03 +/- 2.40 1.992% * 0.1194% (0.50 0.02 0.02) = 0.006% QB ALA 65 - HA LEU 57 14.70 +/- 2.35 2.304% * 0.0561% (0.23 0.02 0.02) = 0.003% QG2 THR 10 - HA LEU 57 9.37 +/- 1.31 5.526% * 0.0231% (0.10 0.02 0.02) = 0.003% Distance limit 4.31 A violated in 0 structures by 0.04 A, kept. Peak 1096 (5.13, 3.42, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.595, support = 9.11, residual support = 151.2: T HA PHE 51 - HA LEU 57 2.56 +/- 0.46 97.022% * 99.8249% (0.60 10.00 9.11 151.15) = 99.998% kept HA THR 11 - HA LEU 57 13.48 +/- 1.35 0.968% * 0.0879% (0.52 1.00 0.02 0.02) = 0.001% HA LEU 7 - HA LEU 57 11.89 +/- 1.03 1.231% * 0.0355% (0.21 1.00 0.02 0.02) = 0.000% HA MET 46 - HA LEU 57 14.18 +/- 0.87 0.778% * 0.0516% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.67 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 = 194.9: O T HB3 LEU 68 - HB2 LEU 68 1.75 +/- 0.00 97.065% * 99.3489% (0.84 10.0 10.00 5.98 194.88) = 99.998% kept QG2 THR 2 - HB2 LEU 68 10.24 +/- 1.01 0.579% * 0.1086% (0.92 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HB2 LEU 68 11.04 +/- 1.14 0.440% * 0.1105% (0.93 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB2 LEU 68 12.58 +/- 1.38 0.301% * 0.0972% (0.82 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HB2 LEU 68 13.13 +/- 0.97 0.245% * 0.0993% (0.84 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HB2 LEU 68 12.12 +/- 1.68 0.377% * 0.0583% (0.49 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LEU 68 10.52 +/- 1.76 0.637% * 0.0247% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HB2 LEU 68 16.43 +/- 1.61 0.133% * 0.1069% (0.90 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - HB2 LEU 68 13.71 +/- 1.31 0.222% * 0.0455% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.28, support = 3.16, residual support = 22.6: T HB VAL 73 - HB3 LEU 68 3.18 +/- 0.94 67.714% * 78.8097% (0.26 10.00 3.23 23.22) = 96.579% kept QD LYS+ 66 - HB3 LEU 68 8.69 +/- 0.95 9.880% * 17.5181% (0.92 1.00 1.26 5.21) = 3.132% kept QD LYS+ 58 - HB3 LEU 68 9.14 +/- 2.81 6.391% * 2.0267% (0.38 1.00 0.35 0.02) = 0.234% kept HB3 LYS+ 58 - HB3 LEU 68 10.05 +/- 2.52 3.273% * 0.4651% (0.32 1.00 0.10 0.02) = 0.028% HB3 GLN 49 - HB3 LEU 68 13.17 +/- 0.89 1.534% * 0.2735% (0.90 1.00 0.02 0.02) = 0.008% HG3 LYS+ 34 - HB3 LEU 68 10.54 +/- 1.48 3.674% * 0.0707% (0.23 1.00 0.02 0.02) = 0.005% HB3 LEU 37 - HB3 LEU 68 17.81 +/- 1.79 0.759% * 0.2735% (0.90 1.00 0.02 0.02) = 0.004% HG2 ARG+ 47 - HB3 LEU 68 14.74 +/- 1.15 1.252% * 0.1271% (0.42 1.00 0.02 0.02) = 0.003% HD3 LYS+ 33 - HB3 LEU 68 13.44 +/- 1.83 2.131% * 0.0707% (0.23 1.00 0.02 0.02) = 0.003% HB2 LEU 57 - HB3 LEU 68 15.21 +/- 1.70 0.848% * 0.1719% (0.57 1.00 0.02 0.02) = 0.003% HD3 LYS+ 34 - HB3 LEU 68 11.34 +/- 1.24 2.458% * 0.0437% (0.14 1.00 0.02 0.02) = 0.002% QB ARG+ 115 - HB3 LEU 68 50.09 +/-14.19 0.087% * 0.1491% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.10 A, kept. Peak 1099 (1.60, 2.19, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.363, support = 2.45, residual support = 19.9: HB VAL 73 - HB2 LEU 68 3.24 +/- 1.27 58.440% * 43.7004% (0.26 2.83 23.22) = 82.074% kept QD LYS+ 66 - HB2 LEU 68 8.57 +/- 1.03 11.058% * 43.4100% (0.92 0.80 5.21) = 15.427% kept QD LYS+ 58 - HB2 LEU 68 9.16 +/- 2.59 9.691% * 6.4324% (0.38 0.28 0.02) = 2.003% kept HB3 LYS+ 58 - HB2 LEU 68 9.98 +/- 2.62 4.577% * 1.8253% (0.32 0.10 0.02) = 0.268% kept HB3 GLN 49 - HB2 LEU 68 12.93 +/- 1.06 1.813% * 1.0735% (0.90 0.02 0.02) = 0.063% HG3 LYS+ 34 - HB2 LEU 68 10.47 +/- 1.65 4.428% * 0.2774% (0.23 0.02 0.02) = 0.039% HB3 LEU 37 - HB2 LEU 68 17.63 +/- 1.68 0.799% * 1.0735% (0.90 0.02 0.02) = 0.028% HD3 LYS+ 33 - HB2 LEU 68 13.14 +/- 2.25 3.090% * 0.2774% (0.23 0.02 0.02) = 0.028% HG2 ARG+ 47 - HB2 LEU 68 14.40 +/- 1.43 1.486% * 0.4987% (0.42 0.02 0.02) = 0.024% HB2 LEU 57 - HB2 LEU 68 15.06 +/- 1.52 1.022% * 0.6747% (0.57 0.02 0.02) = 0.022% HD3 LYS+ 34 - HB2 LEU 68 11.24 +/- 1.39 3.313% * 0.1716% (0.14 0.02 0.02) = 0.018% QB ARG+ 115 - HB2 LEU 68 50.17 +/-14.05 0.283% * 0.5852% (0.49 0.02 0.02) = 0.005% Distance limit 4.07 A violated in 0 structures by 0.20 A, kept. Peak 1100 (1.60, 2.19, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.235, support = 2.37, residual support = 19.4: HB VAL 73 - HG LEU 68 3.45 +/- 1.22 50.898% * 41.3045% (0.17 2.78 23.22) = 80.444% kept QD LYS+ 66 - HG LEU 68 8.68 +/- 1.02 8.811% * 43.4196% (0.60 0.83 5.21) = 14.639% kept QD LYS+ 58 - HG LEU 68 9.09 +/- 3.06 15.406% * 6.6859% (0.25 0.30 0.02) = 3.941% kept HD3 LYS+ 33 - HG LEU 68 12.10 +/- 2.39 3.855% * 2.6439% (0.15 0.20 0.02) = 0.390% kept HB3 LYS+ 58 - HG LEU 68 9.60 +/- 2.77 4.765% * 1.7563% (0.21 0.10 0.02) = 0.320% kept HB3 GLN 49 - HG LEU 68 11.63 +/- 1.46 1.813% * 1.0329% (0.59 0.02 0.02) = 0.072% HG3 LYS+ 34 - HG LEU 68 9.45 +/- 2.18 6.854% * 0.2669% (0.15 0.02 0.02) = 0.070% HB3 LEU 37 - HG LEU 68 16.48 +/- 2.24 1.172% * 1.0329% (0.59 0.02 0.02) = 0.046% HG2 ARG+ 47 - HG LEU 68 12.97 +/- 1.60 1.435% * 0.4798% (0.27 0.02 0.02) = 0.026% HD3 LYS+ 34 - HG LEU 68 10.23 +/- 1.80 3.871% * 0.1651% (0.09 0.02 0.02) = 0.024% HB2 LEU 57 - HG LEU 68 14.13 +/- 2.18 0.962% * 0.6491% (0.37 0.02 0.02) = 0.024% QB ARG+ 115 - HG LEU 68 49.50 +/-13.44 0.157% * 0.5631% (0.32 0.02 0.02) = 0.003% Distance limit 4.70 A violated in 0 structures by 0.09 A, kept. Peak 1102 (6.43, 2.19, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.714, support = 5.56, residual support = 54.4: T QE TYR 5 - HB2 LEU 68 3.89 +/- 0.92 100.000% *100.0000% (0.71 10.00 5.56 54.44) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.21 A, kept. Peak 1103 (6.70, 2.19, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.529, support = 5.35, residual support = 54.4: T QD TYR 5 - HB2 LEU 68 3.33 +/- 1.07 96.610% * 99.9509% (0.53 10.00 5.35 54.44) = 99.998% kept QD PHE 51 - HB2 LEU 68 11.94 +/- 1.29 3.390% * 0.0491% (0.26 1.00 0.02 0.02) = 0.002% Distance limit 4.83 A violated in 0 structures by 0.01 A, kept. Peak 1105 (6.43, 1.13, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.714, support = 5.61, residual support = 54.4: T QE TYR 5 - HB3 LEU 68 3.41 +/- 0.62 100.000% *100.0000% (0.71 10.00 5.61 54.44) = 100.000% kept Distance limit 4.49 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 = 5.51, residual support = 54.4: T QD TYR 5 - HB3 LEU 68 2.93 +/- 0.72 97.580% * 99.9392% (0.75 10.00 5.51 54.44) = 99.998% kept QD PHE 51 - HB3 LEU 68 12.04 +/- 1.22 2.420% * 0.0608% (0.45 1.00 0.02 0.02) = 0.002% Distance limit 4.89 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 = 0.373, support = 7.18, residual support = 125.4: O HN LEU 68 - HB3 LEU 68 2.89 +/- 0.52 58.758% * 42.6741% (0.16 10.0 7.14 194.88) = 52.433% kept HN LYS+ 69 - HB3 LEU 68 3.33 +/- 0.27 39.972% * 56.9063% (0.60 1.0 7.22 48.85) = 47.565% kept HN GLU- 60 - HB3 LEU 68 12.51 +/- 1.36 0.988% * 0.0482% (0.18 1.0 0.02 0.02) = 0.001% HN GLU- 89 - HB3 LEU 68 23.87 +/- 1.46 0.124% * 0.2431% (0.93 1.0 0.02 0.02) = 0.001% HN ASP- 15 - HB3 LEU 68 21.54 +/- 1.23 0.158% * 0.1282% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 4.05 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 = 7.46, residual support = 48.9: HN LYS+ 69 - HB2 LEU 68 3.68 +/- 0.43 98.911% * 99.4873% (0.84 7.46 48.85) = 99.997% kept HN ASP- 15 - HB2 LEU 68 21.33 +/- 1.57 0.610% * 0.2381% (0.75 0.02 0.02) = 0.001% HN GLU- 89 - HB2 LEU 68 23.59 +/- 1.74 0.478% * 0.2745% (0.86 0.02 0.02) = 0.001% Distance limit 3.84 A violated in 0 structures by 0.10 A, kept. Peak 1109 (8.47, 3.87, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.257, support = 7.45, residual support = 150.6: O HN LEU 68 - HA LEU 68 2.67 +/- 0.03 68.365% * 49.8818% (0.26 10.0 7.08 194.88) = 69.678% kept O HN LYS+ 69 - HA LEU 68 3.52 +/- 0.05 29.749% * 49.8818% (0.26 10.0 8.31 48.85) = 30.320% kept HN GLU- 60 - HA LEU 68 10.42 +/- 1.49 1.387% * 0.0546% (0.28 1.0 0.02 0.02) = 0.002% HN GLU- 89 - HA LEU 68 22.52 +/- 1.66 0.121% * 0.1153% (0.60 1.0 0.02 0.02) = 0.000% HN ASN 12 - HA LEU 68 17.94 +/- 1.35 0.236% * 0.0296% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 15 - HA LEU 68 21.34 +/- 1.51 0.141% * 0.0370% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.54, support = 7.17, residual support = 170.7: HN LEU 68 - QD1 LEU 68 3.51 +/- 0.68 36.587% * 68.8974% (0.61 7.13 194.88) = 84.026% kept HN LYS+ 69 - QD1 LEU 68 4.66 +/- 0.76 16.385% * 25.8019% (0.20 8.19 48.85) = 14.092% kept HN GLU- 60 - QD1 LEU 50 6.61 +/- 1.49 13.442% * 3.6549% (0.14 1.63 1.57) = 1.638% kept HN LEU 68 - QD1 LEU 50 7.72 +/- 1.91 7.974% * 0.6673% (0.13 0.32 0.02) = 0.177% kept HN LYS+ 69 - QD1 LEU 50 7.28 +/- 1.46 6.319% * 0.1813% (0.04 0.26 0.02) = 0.038% HN GLU- 60 - QD1 LEU 68 10.86 +/- 1.63 1.621% * 0.2061% (0.65 0.02 0.02) = 0.011% HN LEU 68 - QD1 LEU 7 6.80 +/- 0.86 6.262% * 0.0295% (0.09 0.02 0.02) = 0.006% HN ASN 12 - QD1 LEU 68 14.37 +/- 1.66 0.666% * 0.1310% (0.41 0.02 0.02) = 0.003% HN GLU- 60 - QD1 LEU 7 10.30 +/- 1.04 1.753% * 0.0314% (0.10 0.02 0.02) = 0.002% HN GLU- 89 - QD1 LEU 68 19.03 +/- 1.55 0.263% * 0.2061% (0.65 0.02 0.02) = 0.002% HN LYS+ 69 - QD1 LEU 7 7.35 +/- 0.47 4.672% * 0.0096% (0.03 0.02 0.02) = 0.001% HN ASN 12 - QD1 LEU 50 13.86 +/- 1.31 0.706% * 0.0285% (0.09 0.02 0.02) = 0.001% HN ASN 12 - QD1 LEU 7 12.36 +/- 0.84 0.939% * 0.0200% (0.06 0.02 0.02) = 0.001% HN ASP- 15 - QD1 LEU 68 16.76 +/- 1.37 0.416% * 0.0431% (0.14 0.02 0.02) = 0.001% HN GLU- 89 - QD1 LEU 50 17.11 +/- 1.30 0.352% * 0.0448% (0.14 0.02 0.02) = 0.001% HN GLU- 89 - QD1 LEU 7 17.42 +/- 1.09 0.333% * 0.0314% (0.10 0.02 0.02) = 0.000% HN ASP- 15 - QD1 LEU 50 15.57 +/- 1.92 0.607% * 0.0094% (0.03 0.02 0.02) = 0.000% HN ASP- 15 - QD1 LEU 7 13.69 +/- 1.25 0.705% * 0.0066% (0.02 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.19 A, kept. Peak 1112 (8.49, 2.19, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.529, support = 7.11, residual support = 194.8: HN LEU 68 - HG LEU 68 3.73 +/- 0.74 93.212% * 99.3687% (0.53 7.11 194.88) = 99.981% kept HN GLU- 60 - HG LEU 68 11.37 +/- 1.85 4.911% * 0.2890% (0.55 0.02 0.02) = 0.015% HN ASN 12 - HG LEU 68 16.80 +/- 1.97 1.307% * 0.2214% (0.42 0.02 0.02) = 0.003% HN GLU- 89 - HG LEU 68 22.05 +/- 2.06 0.570% * 0.1210% (0.23 0.02 0.02) = 0.001% Distance limit 3.61 A violated in 0 structures by 0.34 A, kept. Peak 1113 (8.48, 0.59, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.579, support = 7.49, residual support = 184.9: HN LEU 68 - QD2 LEU 68 2.34 +/- 0.62 80.599% * 72.6496% (0.61 7.42 194.88) = 93.184% kept HN LYS+ 69 - QD2 LEU 68 4.42 +/- 0.26 15.983% * 26.7564% (0.20 8.38 48.85) = 6.806% kept HN GLU- 60 - QD2 LEU 68 9.66 +/- 1.92 2.388% * 0.2088% (0.65 0.02 0.02) = 0.008% HN ASN 12 - QD2 LEU 68 14.02 +/- 1.88 0.519% * 0.1327% (0.41 0.02 0.02) = 0.001% HN GLU- 89 - QD2 LEU 68 18.29 +/- 1.80 0.211% * 0.2088% (0.65 0.02 0.02) = 0.001% HN ASP- 15 - QD2 LEU 68 17.03 +/- 1.22 0.299% * 0.0437% (0.14 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.03 A, kept. Peak 1114 (3.58, 2.19, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.775, support = 6.09, residual support = 44.6: T HA ALA 24 - HB2 LEU 68 2.63 +/- 0.73 83.307% * 88.1477% (0.78 10.00 6.14 44.92) = 98.105% kept HA2 GLY 25 - HB2 LEU 68 5.95 +/- 1.28 12.067% * 11.7391% (0.53 1.00 3.93 28.14) = 1.893% kept HA LYS+ 32 - HB2 LEU 68 10.61 +/- 1.83 4.210% * 0.0326% (0.29 1.00 0.02 0.02) = 0.002% HD3 PRO 17 - HB2 LEU 68 19.32 +/- 1.50 0.415% * 0.0807% (0.71 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.02 A, kept. Peak 1115 (3.59, 1.13, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.898, support = 6.9, residual support = 44.8: T HA ALA 24 - HB3 LEU 68 1.95 +/- 0.44 93.299% * 90.3515% (0.90 10.00 6.91 44.92) = 99.367% kept HA2 GLY 25 - HB3 LEU 68 5.75 +/- 0.67 5.637% * 9.5165% (0.35 1.00 5.42 28.14) = 0.632% kept HA LYS+ 32 - HB3 LEU 68 10.90 +/- 1.79 0.893% * 0.0456% (0.45 1.00 0.02 0.02) = 0.000% HD3 PRO 17 - HB3 LEU 68 19.46 +/- 1.45 0.171% * 0.0864% (0.86 1.00 0.02 0.02) = 0.000% Distance limit 4.57 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 = 0.987, support = 3.34, residual support = 48.3: O T HB2 SER 67 - HB3 SER 67 1.75 +/- 0.00 88.842% * 43.5192% (1.00 10.0 10.00 3.39 49.29) = 96.168% kept T HA ALA 65 - HB3 SER 67 7.21 +/- 1.50 2.663% * 33.1629% (0.92 1.0 10.00 1.65 1.97) = 2.197% kept T HA LYS+ 69 - HB3 SER 67 6.33 +/- 0.65 2.221% * 17.9311% (0.41 1.0 10.00 2.07 33.02) = 0.991% kept HA LYS+ 66 - HB3 SER 67 4.71 +/- 0.52 5.082% * 5.0809% (0.49 1.0 1.00 4.79 80.43) = 0.642% kept T HA ASN 29 - HB3 SER 67 11.77 +/- 1.37 0.360% * 0.2469% (0.57 1.0 10.00 0.02 0.02) = 0.002% HA VAL 4 - HB3 SER 67 9.80 +/- 0.71 0.536% * 0.0317% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 58 - HB3 SER 67 14.54 +/- 3.60 0.251% * 0.0164% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 SER 67 43.16 +/-13.29 0.043% * 0.0109% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 3.39, residual support = 49.3: O T HA SER 67 - HB3 SER 67 2.70 +/- 0.21 85.500% * 99.6634% (0.97 10.0 10.00 3.39 49.29) = 99.994% kept HA SER 27 - HB3 SER 67 5.86 +/- 1.15 12.275% * 0.0287% (0.28 1.0 1.00 0.02 0.02) = 0.004% HA LEU 61 - HB3 SER 67 12.75 +/- 1.61 1.180% * 0.0997% (0.97 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 47 - HB3 SER 67 16.10 +/- 1.73 0.528% * 0.0827% (0.80 1.0 1.00 0.02 0.02) = 0.001% HA MET 18 - HB3 SER 67 22.05 +/- 1.63 0.189% * 0.0543% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA PRO 17 - HB3 SER 67 21.71 +/- 1.84 0.206% * 0.0425% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 15 - HB3 SER 67 25.76 +/- 2.82 0.121% * 0.0287% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.377, support = 5.92, residual support = 37.6: HN LEU 68 - HB3 SER 67 4.19 +/- 0.25 44.060% * 55.9648% (0.41 6.13 41.87) = 51.364% kept HN LYS+ 69 - HB3 SER 67 3.89 +/- 0.57 53.984% * 43.2436% (0.34 5.71 33.02) = 48.628% kept HN GLU- 60 - HB3 SER 67 14.31 +/- 2.20 1.263% * 0.1991% (0.45 0.02 0.02) = 0.005% HN GLU- 89 - HB3 SER 67 26.93 +/- 1.83 0.177% * 0.3710% (0.84 0.02 0.02) = 0.001% HN ASN 12 - HB3 SER 67 22.53 +/- 1.95 0.309% * 0.1108% (0.25 0.02 0.02) = 0.001% HN ASP- 15 - HB3 SER 67 26.30 +/- 2.57 0.208% * 0.1108% (0.25 0.02 0.02) = 0.000% Distance limit 3.93 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 = 6.18, residual support = 49.3: O HN SER 67 - HB3 SER 67 2.62 +/- 0.43 99.157% * 99.8141% (0.61 10.0 6.18 49.29) = 99.999% kept HN VAL 84 - HB3 SER 67 20.50 +/- 1.85 0.268% * 0.0932% (0.57 1.0 0.02 0.02) = 0.000% HN ALA 81 - HB3 SER 67 18.35 +/- 2.10 0.375% * 0.0561% (0.34 1.0 0.02 0.02) = 0.000% HN THR 85 - HB3 SER 67 22.53 +/- 1.86 0.201% * 0.0366% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.73 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 = 3.4, residual support = 49.2: O T HB3 SER 67 - HB2 SER 67 1.75 +/- 0.00 95.493% * 79.4936% (0.98 10.0 10.00 3.39 49.29) = 99.003% kept HA LEU 68 - HB2 SER 67 5.20 +/- 0.29 3.807% * 20.0675% (1.00 1.0 1.00 4.95 41.87) = 0.996% kept QB SER 95 - HB2 SER 67 20.85 +/- 6.49 0.211% * 0.0589% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 SER 67 39.20 +/-12.20 0.123% * 0.0767% (0.95 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 SER 67 15.49 +/- 1.30 0.151% * 0.0525% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB2 SER 67 22.33 +/- 1.81 0.050% * 0.0811% (1.00 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HB2 SER 67 22.52 +/- 1.95 0.049% * 0.0649% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HB2 SER 67 22.42 +/- 2.40 0.053% * 0.0589% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HB2 SER 67 20.56 +/- 1.36 0.063% * 0.0459% (0.57 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 5.78, residual support = 46.6: T HA2 GLY 25 - HB2 SER 67 3.40 +/- 0.90 100.000% *100.0000% (0.84 10.00 5.78 46.60) = 100.000% kept Distance limit 4.16 A violated in 0 structures by 0.12 A, kept. Peak 1123 (3.56, 3.88, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.32, residual support = 46.6: HA2 GLY 25 - HB3 SER 67 4.41 +/- 1.02 100.000% *100.0000% (0.84 4.32 46.60) = 100.000% kept Distance limit 4.27 A violated in 2 structures by 0.46 A, kept. Peak 1124 (4.07, 3.88, 24.39 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 4.74, residual support = 46.6: HA1 GLY 25 - HB3 SER 67 3.45 +/- 0.70 93.925% * 93.5225% (0.73 1.00 4.74 46.60) = 99.960% kept T HB2 SER 45 - HB3 SER 67 22.06 +/- 2.06 0.506% * 5.2439% (0.97 10.00 0.02 0.02) = 0.030% HD2 PRO 23 - HB3 SER 67 10.64 +/- 0.97 4.519% * 0.1210% (0.22 1.00 0.02 0.02) = 0.006% HB THR 106 - HB3 SER 67 34.15 +/-10.46 0.286% * 0.5244% (0.97 1.00 0.02 0.02) = 0.002% HA1 GLY 40 - HB3 SER 67 24.60 +/- 1.88 0.360% * 0.3732% (0.69 1.00 0.02 0.02) = 0.002% HA THR 106 - HB3 SER 67 34.47 +/- 9.96 0.232% * 0.1075% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 SER 67 69.78 +/-18.17 0.171% * 0.1075% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.14 A, kept. Peak 1125 (4.08, 4.36, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.13, residual support = 46.6: T HA1 GLY 25 - HB2 SER 67 2.34 +/- 0.76 99.340% * 99.6939% (0.97 10.00 6.13 46.60) = 100.000% kept HB2 SER 45 - HB2 SER 67 22.06 +/- 1.71 0.231% * 0.0997% (0.97 1.00 0.02 0.02) = 0.000% HB THR 106 - HB2 SER 67 34.42 +/-10.54 0.119% * 0.0750% (0.73 1.00 0.02 0.02) = 0.000% HA1 GLY 40 - HB2 SER 67 24.11 +/- 1.51 0.185% * 0.0388% (0.38 1.00 0.02 0.02) = 0.000% HA THR 106 - HB2 SER 67 34.74 +/-10.06 0.097% * 0.0463% (0.45 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 SER 67 70.24 +/-18.25 0.028% * 0.0463% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.964, support = 3.0, residual support = 49.2: O T HA SER 67 - HB2 SER 67 2.55 +/- 0.24 89.336% * 98.4205% (0.97 10.0 10.00 3.00 49.29) = 99.872% kept HA SER 27 - HB2 SER 67 6.03 +/- 0.88 8.725% * 1.2755% (0.28 1.0 1.00 0.90 0.02) = 0.126% kept HA LEU 61 - HB2 SER 67 12.96 +/- 1.54 0.941% * 0.0984% (0.97 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 47 - HB2 SER 67 16.08 +/- 1.51 0.455% * 0.0817% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA MET 18 - HB2 SER 67 20.99 +/- 1.39 0.203% * 0.0537% (0.53 1.0 1.00 0.02 0.02) = 0.000% HA PRO 17 - HB2 SER 67 20.80 +/- 1.59 0.213% * 0.0419% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 15 - HB2 SER 67 25.13 +/- 2.60 0.126% * 0.0284% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.626, support = 5.69, residual support = 40.4: HN LEU 68 - HB2 SER 67 3.21 +/- 0.46 41.738% * 86.4709% (0.73 5.90 41.87) = 83.044% kept HN LYS+ 69 - HB2 SER 67 2.83 +/- 0.34 57.576% * 12.7960% (0.14 4.69 33.02) = 16.952% kept HN GLU- 60 - HB2 SER 67 14.37 +/- 1.91 0.491% * 0.3084% (0.76 0.02 0.02) = 0.003% HN ASN 12 - HB2 SER 67 22.10 +/- 1.65 0.125% * 0.2123% (0.53 0.02 0.02) = 0.001% HN GLU- 89 - HB2 SER 67 26.83 +/- 1.60 0.070% * 0.2123% (0.53 0.02 0.02) = 0.000% Distance limit 3.79 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 = 5.66, residual support = 49.3: O HN SER 67 - HB2 SER 67 3.51 +/- 0.34 98.156% * 99.8141% (0.61 10.0 5.66 49.29) = 99.999% kept HN VAL 84 - HB2 SER 67 20.49 +/- 1.56 0.556% * 0.0932% (0.57 1.0 0.02 0.02) = 0.001% HN ALA 81 - HB2 SER 67 17.82 +/- 1.78 0.878% * 0.0561% (0.34 1.0 0.02 0.02) = 0.001% HN THR 85 - HB2 SER 67 22.60 +/- 1.55 0.410% * 0.0366% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.08 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 = 0.583, support = 6.07, residual support = 41.8: O HN LEU 68 - HA SER 67 2.33 +/- 0.16 80.459% * 94.6082% (0.59 10.0 6.07 41.87) = 98.763% kept HN LYS+ 69 - HA SER 67 3.84 +/- 0.30 18.475% * 5.1552% (0.11 1.0 5.85 33.02) = 1.236% kept HN GLU- 60 - HA SER 67 12.91 +/- 2.37 0.836% * 0.0996% (0.62 1.0 0.02 0.02) = 0.001% HN ASN 12 - HA SER 67 20.40 +/- 1.89 0.153% * 0.0685% (0.43 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HA SER 67 24.93 +/- 1.71 0.077% * 0.0685% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 3.22 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 = 5.66, residual support = 49.3: O HN SER 67 - HA SER 67 2.84 +/- 0.06 99.347% * 99.8886% (0.73 10.0 5.66 49.29) = 99.999% kept HN ALA 81 - HA SER 67 16.30 +/- 2.05 0.653% * 0.1114% (0.81 1.0 0.02 0.02) = 0.001% Distance limit 3.45 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 = 0.292, support = 1.82, residual support = 42.2: T HB3 MET 26 - HG LEU 68 4.79 +/- 1.38 54.804% * 76.7006% (0.27 10.00 1.99 46.84) = 90.030% kept T HG3 PRO 23 - HG LEU 68 6.53 +/- 1.31 22.710% * 20.0237% (0.47 10.00 0.31 0.35) = 9.739% kept HB2 LYS+ 33 - HG LEU 68 11.85 +/- 1.69 4.317% * 1.6092% (0.58 1.00 0.20 0.02) = 0.149% kept T HB3 GLU- 36 - HG LEU 68 14.86 +/- 1.75 2.160% * 1.3122% (0.47 10.00 0.02 0.02) = 0.061% HG2 PRO 17 - HG LEU 68 17.23 +/- 2.27 1.945% * 0.1540% (0.55 1.00 0.02 0.02) = 0.006% HB2 MET 46 - HG LEU 68 13.49 +/- 1.85 3.793% * 0.0770% (0.27 1.00 0.02 0.02) = 0.006% HB2 GLU- 19 - HG LEU 68 13.62 +/- 1.46 4.076% * 0.0586% (0.21 1.00 0.02 0.02) = 0.005% HB ILE 9 - HG LEU 68 12.16 +/- 1.84 4.879% * 0.0265% (0.09 1.00 0.02 0.02) = 0.003% QG MET 102 - HG LEU 68 23.26 +/- 7.10 1.316% * 0.0382% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 4 structures by 0.74 A, kept. Peak 1133 (1.84, 2.19, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.271, support = 2.18, residual support = 29.6: HB2 LYS+ 69 - HG LEU 68 7.24 +/- 0.77 16.561% * 52.5609% (0.12 3.41 48.85) = 60.625% kept HG2 LYS+ 32 - HG LEU 68 8.95 +/- 2.20 14.213% * 19.7139% (0.51 0.30 0.02) = 19.515% kept QB LYS+ 32 - HG LEU 68 8.98 +/- 2.21 10.980% * 21.0279% (0.51 0.32 0.02) = 16.080% kept HB2 LEU 50 - HG LEU 68 7.06 +/- 2.43 22.534% * 1.4372% (0.56 0.02 0.02) = 2.256% kept HB2 LYS+ 58 - HG LEU 68 9.83 +/- 3.08 8.311% * 0.6980% (0.27 0.02 0.02) = 0.404% kept HG LEU 35 - HG LEU 68 10.09 +/- 2.63 8.462% * 0.6401% (0.25 0.02 0.02) = 0.377% kept HB2 LEU 35 - HG LEU 68 10.73 +/- 2.29 6.072% * 0.6401% (0.25 0.02 0.02) = 0.271% kept QB GLU- 60 - HG LEU 68 9.97 +/- 1.83 7.700% * 0.3466% (0.14 0.02 0.02) = 0.186% kept HB VAL 82 - HG LEU 68 15.98 +/- 1.61 1.247% * 1.3004% (0.51 0.02 0.02) = 0.113% kept HG3 PRO 17 - HG LEU 68 17.10 +/- 2.30 1.132% * 1.2467% (0.49 0.02 0.02) = 0.098% HB3 MET 46 - HG LEU 68 13.21 +/- 1.89 2.788% * 0.3882% (0.15 0.02 0.02) = 0.075% Distance limit 4.64 A violated in 0 structures by 0.49 A, kept. Peak 1134 (8.11, 4.21, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.667, support = 3.3, residual support = 20.2: O HN THR 2 - HA THR 2 2.93 +/- 0.00 85.558% * 96.1655% (0.67 10.0 3.30 20.26) = 99.460% kept HN GLY 25 - HA THR 2 7.13 +/- 1.67 12.743% * 3.4954% (0.28 1.0 1.77 0.17) = 0.538% kept HN LEU 71 - HA THR 2 13.88 +/- 1.41 0.894% * 0.0661% (0.46 1.0 0.02 0.02) = 0.001% HN GLU- 8 - HA THR 2 17.91 +/- 0.24 0.376% * 0.0735% (0.51 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA THR 2 68.72 +/-19.16 0.111% * 0.0943% (0.66 1.0 0.02 0.02) = 0.000% HN THR 106 - HA THR 2 36.72 +/-11.61 0.120% * 0.0862% (0.60 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA THR 2 22.79 +/- 2.10 0.198% * 0.0190% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.49 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 = 3.04, residual support = 23.3: T QB GLU- 3 - HA THR 2 4.12 +/- 0.06 85.488% * 97.9589% (0.19 10.00 3.04 23.34) = 99.959% kept QD1 LEU 71 - HA THR 2 11.98 +/- 1.91 4.291% * 0.3056% (0.58 1.00 0.02 0.02) = 0.016% HD2 LYS+ 34 - HA THR 2 15.55 +/- 2.02 2.132% * 0.1854% (0.35 1.00 0.02 0.02) = 0.005% HB3 LYS+ 66 - HA THR 2 15.22 +/- 2.20 2.103% * 0.1854% (0.35 1.00 0.02 0.02) = 0.005% HB3 LEU 71 - HA THR 2 16.08 +/- 1.47 1.551% * 0.1995% (0.38 1.00 0.02 0.02) = 0.004% HD2 LYS+ 20 - HA THR 2 16.23 +/- 1.50 1.535% * 0.1995% (0.38 1.00 0.02 0.02) = 0.004% QB ARG+ 78 - HA THR 2 18.74 +/- 0.58 0.913% * 0.2821% (0.54 1.00 0.02 0.02) = 0.003% HB2 LEU 61 - HA THR 2 21.14 +/- 2.39 0.728% * 0.2693% (0.51 1.00 0.02 0.02) = 0.002% QB LYS+ 109 - HA THR 2 38.87 +/-13.28 0.537% * 0.2943% (0.56 1.00 0.02 0.02) = 0.002% HB2 LEU 37 - HA THR 2 20.65 +/- 1.63 0.722% * 0.1202% (0.23 1.00 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.04 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 = 3.84, residual support = 23.3: O HN GLU- 3 - HA THR 2 2.17 +/- 0.02 99.096% * 99.3209% (0.67 10.0 3.84 23.34) = 100.000% kept HN LEU 28 - HA THR 2 14.80 +/- 1.43 0.356% * 0.0340% (0.23 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HA THR 2 31.60 +/- 7.94 0.055% * 0.0942% (0.63 1.0 0.02 0.02) = 0.000% HN THR 11 - HA THR 2 24.47 +/- 1.29 0.071% * 0.0723% (0.49 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HA THR 2 35.81 +/-10.58 0.052% * 0.0961% (0.65 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HA THR 2 27.57 +/- 1.64 0.050% * 0.0942% (0.63 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA THR 2 23.68 +/- 1.78 0.081% * 0.0485% (0.33 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA THR 2 50.54 +/-15.86 0.038% * 0.0942% (0.63 1.0 0.02 0.02) = 0.000% HN ASN 88 - HA THR 2 30.96 +/- 2.17 0.036% * 0.0961% (0.65 1.0 0.02 0.02) = 0.000% HN VAL 39 - HA THR 2 22.17 +/- 1.92 0.102% * 0.0277% (0.19 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA THR 2 34.25 +/- 9.83 0.064% * 0.0222% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.00 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 = 0.78, support = 3.39, residual support = 29.5: QG1 VAL 84 - HB THR 85 3.37 +/- 1.05 51.553% * 33.2160% (0.65 3.06 29.66) = 51.004% kept QG2 VAL 84 - HB THR 85 4.66 +/- 0.80 27.819% * 58.4527% (0.92 3.77 29.66) = 48.433% kept QG2 THR 10 - HB THR 85 9.43 +/- 1.34 3.369% * 4.6414% (0.68 0.41 0.02) = 0.466% kept QG2 VAL 39 - HB THR 85 9.93 +/- 2.27 4.560% * 0.2437% (0.73 0.02 0.02) = 0.033% QG2 ILE 9 - HB THR 85 13.02 +/- 2.00 1.401% * 0.2305% (0.69 0.02 0.02) = 0.010% QG2 ILE 79 - HB THR 85 12.92 +/- 0.72 0.970% * 0.3174% (0.95 0.02 0.02) = 0.009% QD2 LEU 61 - HB THR 85 11.11 +/- 2.57 1.867% * 0.1633% (0.49 0.02 0.02) = 0.009% QD1 ILE 9 - HB THR 85 14.02 +/- 2.14 1.056% * 0.1900% (0.57 0.02 0.02) = 0.006% QD1 LEU 68 - HB THR 2 10.65 +/- 1.14 2.042% * 0.0865% (0.26 0.02 0.02) = 0.005% QD2 LEU 37 - HB THR 85 12.98 +/- 1.98 1.734% * 0.0837% (0.25 0.02 0.02) = 0.004% QG2 ILE 79 - HB THR 2 16.77 +/- 1.00 0.484% * 0.2651% (0.79 0.02 0.02) = 0.004% HG LEU 71 - HB THR 2 17.20 +/- 1.08 0.425% * 0.2797% (0.83 0.02 0.02) = 0.004% HG LEU 71 - HB THR 85 19.36 +/- 2.00 0.306% * 0.3348% (1.00 0.02 0.02) = 0.003% QG2 ILE 9 - HB THR 2 19.37 +/- 1.64 0.286% * 0.1925% (0.57 0.02 0.02) = 0.002% QD1 ILE 9 - HB THR 2 18.46 +/- 1.17 0.342% * 0.1587% (0.47 0.02 0.02) = 0.002% QG2 VAL 39 - HB THR 2 22.75 +/- 2.73 0.250% * 0.2035% (0.61 0.02 0.02) = 0.002% QD1 LEU 68 - HB THR 85 16.93 +/- 1.19 0.448% * 0.1036% (0.31 0.02 0.02) = 0.001% QG2 VAL 84 - HB THR 2 23.70 +/- 1.49 0.164% * 0.2587% (0.77 0.02 0.02) = 0.001% QD2 LEU 61 - HB THR 2 20.28 +/- 2.09 0.279% * 0.1364% (0.41 0.02 0.02) = 0.001% QG2 THR 10 - HB THR 2 22.03 +/- 1.04 0.195% * 0.1906% (0.57 0.02 0.02) = 0.001% QG1 VAL 84 - HB THR 2 24.92 +/- 1.74 0.141% * 0.1813% (0.54 0.02 0.02) = 0.001% QD2 LEU 37 - HB THR 2 19.66 +/- 2.22 0.310% * 0.0699% (0.21 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.01 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 = 0.823, support = 5.38, residual support = 33.7: O HN THR 85 - HB THR 85 2.48 +/- 0.30 86.671% * 85.6322% (0.83 10.0 5.40 33.77) = 97.850% kept HN VAL 84 - HB THR 85 4.94 +/- 0.36 11.530% * 14.1374% (0.61 1.0 4.51 29.66) = 2.149% kept HN VAL 82 - HB THR 85 9.53 +/- 0.52 1.614% * 0.0240% (0.23 1.0 0.02 0.02) = 0.001% HN THR 85 - HB THR 2 31.33 +/- 1.56 0.049% * 0.1025% (0.99 1.0 0.02 0.02) = 0.000% HN VAL 84 - HB THR 2 29.25 +/- 1.63 0.060% * 0.0751% (0.73 1.0 0.02 0.02) = 0.000% HN VAL 82 - HB THR 2 26.86 +/- 1.40 0.076% * 0.0288% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.599, support = 4.25, residual support = 36.2: HN GLY 86 - HB THR 85 4.07 +/- 0.22 53.058% * 57.8186% (0.61 4.55 44.67) = 77.624% kept HN GLY 87 - HB THR 85 5.42 +/- 0.13 22.708% * 38.7840% (0.57 3.23 6.83) = 22.285% kept HN ASP- 93 - HB THR 85 13.27 +/- 5.44 12.266% * 0.1193% (0.28 0.02 0.02) = 0.037% HN MET 96 - HB THR 85 16.37 +/- 6.40 3.838% * 0.1438% (0.34 0.02 0.02) = 0.014% HN LYS+ 99 - HB THR 85 16.66 +/- 6.04 3.622% * 0.1193% (0.28 0.02 0.02) = 0.011% HN GLY 64 - HB THR 85 15.69 +/- 2.09 1.119% * 0.2540% (0.61 0.02 0.02) = 0.007% HN LEU 31 - HB THR 85 15.67 +/- 0.86 0.975% * 0.2673% (0.64 0.02 0.02) = 0.007% HN LEU 31 - HB THR 2 17.06 +/- 1.09 0.743% * 0.3200% (0.76 0.02 0.02) = 0.006% HN GLY 64 - HB THR 2 20.93 +/- 1.65 0.408% * 0.3041% (0.73 0.02 0.02) = 0.003% HN GLY 108 - HB THR 85 31.79 +/- 9.35 0.281% * 0.1193% (0.28 0.02 0.02) = 0.001% HN GLY 86 - HB THR 2 32.97 +/- 1.52 0.102% * 0.3041% (0.73 0.02 0.02) = 0.001% HN MET 96 - HB THR 2 31.39 +/- 6.73 0.179% * 0.1721% (0.41 0.02 0.02) = 0.001% HN GLY 87 - HB THR 2 33.85 +/- 1.94 0.095% * 0.2876% (0.69 0.02 0.02) = 0.001% HN ARG+ 115 - HB THR 2 59.79 +/-18.25 0.079% * 0.3041% (0.73 0.02 0.02) = 0.001% HN ARG+ 115 - HB THR 85 49.71 +/-11.69 0.093% * 0.2540% (0.61 0.02 0.02) = 0.001% HN LYS+ 99 - HB THR 2 32.25 +/- 7.02 0.157% * 0.1428% (0.34 0.02 0.02) = 0.001% HN GLY 108 - HB THR 2 42.79 +/-13.91 0.154% * 0.1428% (0.34 0.02 0.02) = 0.001% HN ASP- 93 - HB THR 2 33.27 +/- 4.92 0.124% * 0.1428% (0.34 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.05 A, kept. Peak 1145 (8.35, 1.14, 63.22 ppm): 22 chemical-shift based assignments, quality = 0.741, support = 3.38, residual support = 22.5: HN GLU- 3 - QG2 THR 2 3.00 +/- 0.24 58.462% * 66.2761% (0.75 3.65 23.34) = 86.212% kept HN THR 11 - QG2 THR 14 5.04 +/- 1.17 21.388% * 28.7793% (0.69 1.71 17.74) = 13.696% kept HN ASP- 83 - QG2 THR 14 7.93 +/- 1.41 4.827% * 0.3246% (0.67 0.02 0.02) = 0.035% HN ASN 88 - QG2 THR 14 10.23 +/- 2.00 2.243% * 0.3886% (0.80 0.02 0.21) = 0.019% HN VAL 39 - QG2 THR 14 8.72 +/- 3.69 7.844% * 0.0681% (0.14 0.02 0.02) = 0.012% HN GLU- 101 - QG2 THR 14 18.64 +/- 5.92 1.518% * 0.3246% (0.67 0.02 0.02) = 0.011% HN ASP- 105 - QG2 THR 14 24.21 +/- 7.10 0.284% * 0.3886% (0.80 0.02 0.02) = 0.002% HN GLU- 3 - QG2 THR 14 20.79 +/- 2.09 0.208% * 0.3809% (0.78 0.02 0.02) = 0.002% HN GLN 56 - QG2 THR 14 15.58 +/- 1.53 0.459% * 0.1325% (0.27 0.02 0.02) = 0.001% HN ASP- 105 - QG2 THR 2 30.84 +/- 9.50 0.151% * 0.3709% (0.76 0.02 0.02) = 0.001% HN THR 11 - QG2 THR 2 21.37 +/- 1.22 0.170% * 0.3217% (0.66 0.02 0.02) = 0.001% HN ASP- 104 - QG2 THR 14 22.43 +/- 6.61 0.405% * 0.1325% (0.27 0.02 0.02) = 0.001% HN LEU 28 - QG2 THR 2 14.35 +/- 1.47 0.566% * 0.0826% (0.17 0.02 0.02) = 0.001% HN GLU- 101 - QG2 THR 2 27.38 +/- 7.24 0.141% * 0.3098% (0.64 0.02 0.02) = 0.001% HN ASP- 83 - QG2 THR 2 24.24 +/- 1.64 0.117% * 0.3098% (0.64 0.02 0.02) = 0.001% HN LEU 28 - QG2 THR 14 16.88 +/- 1.55 0.374% * 0.0865% (0.18 0.02 0.02) = 0.001% HN ASN 88 - QG2 THR 2 27.20 +/- 2.03 0.084% * 0.3709% (0.76 0.02 0.02) = 0.001% HN GLN 56 - QG2 THR 2 20.47 +/- 1.31 0.198% * 0.1265% (0.26 0.02 0.02) = 0.001% HN ASP- 104 - QG2 THR 2 29.55 +/- 8.89 0.197% * 0.1265% (0.26 0.02 0.02) = 0.001% HN ASP- 112 - QG2 THR 2 42.90 +/-13.90 0.075% * 0.3098% (0.64 0.02 0.02) = 0.001% HN ASP- 112 - QG2 THR 14 37.99 +/- 8.62 0.052% * 0.3246% (0.67 0.02 0.02) = 0.000% HN VAL 39 - QG2 THR 2 19.42 +/- 1.85 0.237% * 0.0649% (0.13 0.02 0.02) = 0.000% Distance limit 3.55 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 = 3.3, residual support = 20.3: O T QG2 THR 2 - HA THR 2 2.43 +/- 0.11 96.869% * 98.3846% (0.49 10.0 10.00 3.30 20.26) = 99.996% kept T QG2 THR 14 - HA THR 2 22.29 +/- 2.13 0.143% * 0.9307% (0.46 1.0 10.00 0.02 0.02) = 0.001% HB3 LEU 68 - HA THR 2 10.16 +/- 0.95 1.525% * 0.0767% (0.38 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 20 - HA THR 2 16.04 +/- 0.83 0.349% * 0.1175% (0.58 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HA THR 2 16.98 +/- 1.57 0.324% * 0.1175% (0.58 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HA THR 2 19.90 +/- 0.96 0.182% * 0.1214% (0.60 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA THR 2 18.28 +/- 1.67 0.273% * 0.0713% (0.35 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - HA THR 2 20.16 +/- 1.54 0.182% * 0.1035% (0.51 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA THR 2 20.97 +/- 0.75 0.154% * 0.0767% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.04 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 = 0.822, support = 0.362, residual support = 0.02: QG2 THR 10 - HB THR 85 9.43 +/- 1.34 23.743% * 70.4834% (0.84 0.41 0.02) = 88.466% kept QG2 THR 62 - HB THR 85 10.99 +/- 2.69 21.705% * 3.4573% (0.83 0.02 0.02) = 3.967% kept QG1 VAL 43 - HB THR 85 8.51 +/- 0.91 29.894% * 2.2415% (0.54 0.02 0.02) = 3.542% kept QG1 VAL 38 - HB THR 85 14.01 +/- 2.42 10.746% * 2.6481% (0.64 0.02 0.02) = 1.504% kept QG1 VAL 38 - HB THR 2 18.31 +/- 1.91 3.480% * 3.1703% (0.76 0.02 0.02) = 0.583% kept QG2 THR 106 - HB THR 85 24.02 +/- 7.73 2.896% * 3.1986% (0.77 0.02 0.02) = 0.490% kept QG2 THR 62 - HB THR 2 21.49 +/- 1.70 2.053% * 4.1392% (1.00 0.02 0.02) = 0.449% kept QG2 THR 10 - HB THR 2 22.03 +/- 1.04 1.756% * 4.1484% (1.00 0.02 0.02) = 0.385% kept QG1 VAL 43 - HB THR 2 20.07 +/- 1.76 2.334% * 2.6836% (0.65 0.02 0.02) = 0.331% kept QG2 THR 106 - HB THR 2 33.43 +/-11.35 1.392% * 3.8295% (0.92 0.02 0.02) = 0.282% kept Distance limit 4.44 A violated in 18 structures by 2.76 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 = 0.697, support = 5.83, residual support = 54.2: O HN GLU- 3 - HA GLU- 3 2.72 +/- 0.05 27.854% * 78.4402% (0.89 10.0 6.11 60.85) = 74.902% kept O HN VAL 4 - HA GLU- 3 2.31 +/- 0.04 45.188% * 11.0000% (0.12 10.0 5.66 43.05) = 17.040% kept O HN GLU- 101 - HA GLU- 101 2.87 +/- 0.04 23.586% * 9.9627% (0.11 10.0 3.54 15.53) = 8.056% kept HN ASP- 105 - HA GLU- 101 11.42 +/- 1.17 0.469% * 0.0124% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA GLU- 101 8.32 +/- 0.39 0.992% * 0.0047% (0.05 1.0 0.02 0.02) = 0.000% HN ASN 88 - HA GLU- 101 18.84 +/- 6.73 0.331% * 0.0124% (0.14 1.0 0.02 0.02) = 0.000% HN THR 11 - HA GLU- 3 22.69 +/- 1.08 0.049% * 0.0729% (0.83 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 3 35.70 +/-10.75 0.041% * 0.0811% (0.92 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA GLU- 3 14.86 +/- 0.96 0.178% * 0.0161% (0.18 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HA GLU- 101 19.10 +/- 6.00 0.240% * 0.0100% (0.11 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HA GLU- 3 31.29 +/- 7.65 0.036% * 0.0651% (0.74 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HA GLU- 3 26.31 +/- 1.24 0.031% * 0.0651% (0.74 1.0 0.02 0.02) = 0.000% HN ASN 88 - HA GLU- 3 29.82 +/- 1.81 0.022% * 0.0811% (0.92 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA GLU- 3 34.06 +/- 9.98 0.058% * 0.0305% (0.35 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 3 20.46 +/- 1.47 0.069% * 0.0251% (0.28 1.0 0.02 0.02) = 0.000% HN THR 11 - HA GLU- 101 20.58 +/- 6.10 0.139% * 0.0112% (0.13 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA GLU- 3 50.67 +/-15.91 0.017% * 0.0651% (0.74 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA GLU- 101 28.09 +/- 8.21 0.242% * 0.0038% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 39 - HA GLU- 3 21.83 +/- 1.59 0.057% * 0.0125% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HA GLU- 101 30.20 +/- 7.83 0.036% * 0.0120% (0.14 1.0 0.02 0.02) = 0.000% HN VAL 39 - HA GLU- 101 20.42 +/- 7.14 0.211% * 0.0019% (0.02 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA GLU- 101 31.46 +/- 3.91 0.024% * 0.0100% (0.11 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA GLU- 101 23.46 +/- 5.51 0.082% * 0.0025% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 4 - HA GLU- 101 29.62 +/- 7.96 0.048% * 0.0017% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 2.53 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 = 0.54, support = 3.87, residual support = 52.2: O T HA GLU- 3 - QB GLU- 3 2.30 +/- 0.02 76.754% * 35.3505% (0.48 10.0 10.00 4.11 60.85) = 77.065% kept T HA THR 2 - QB GLU- 3 4.12 +/- 0.06 13.406% * 52.7368% (0.71 1.0 10.00 3.04 23.34) = 20.080% kept HB THR 2 - QB GLU- 3 4.76 +/- 0.20 8.790% * 11.4277% (0.97 1.0 1.00 3.18 23.34) = 2.853% kept HA1 GLY 76 - QB GLU- 3 11.85 +/- 1.01 0.601% * 0.0499% (0.67 1.0 1.00 0.02 0.02) = 0.001% T HA GLU- 101 - QB GLU- 3 27.83 +/- 6.68 0.082% * 0.1617% (0.22 1.0 10.00 0.02 0.02) = 0.000% HA ALA 116 - QB GLU- 3 55.42 +/-16.49 0.129% * 0.0440% (0.60 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB GLU- 3 26.82 +/- 5.43 0.073% * 0.0720% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 92 - QB GLU- 3 26.95 +/- 3.83 0.060% * 0.0720% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB THR 85 - QB GLU- 3 25.69 +/- 1.09 0.056% * 0.0555% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA THR 85 - QB GLU- 3 26.85 +/- 1.12 0.049% * 0.0299% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.9, support = 4.13, residual support = 46.9: T QB ALA 24 - HG3 GLU- 3 3.04 +/- 0.61 81.685% * 79.8576% (0.90 10.00 4.11 47.09) = 96.168% kept QG1 VAL 4 - HG3 GLU- 3 6.02 +/- 0.30 13.032% * 19.9361% (0.93 1.00 4.82 43.05) = 3.830% kept T QG2 THR 10 - HG3 GLU- 3 17.69 +/- 1.05 0.491% * 0.1533% (0.17 10.00 0.02 0.02) = 0.001% QD1 LEU 31 - HG3 GLU- 3 11.20 +/- 1.83 2.366% * 0.0148% (0.17 1.00 0.02 0.02) = 0.001% QD1 ILE 48 - HG3 GLU- 3 14.31 +/- 1.51 1.031% * 0.0235% (0.26 1.00 0.02 0.02) = 0.000% QD1 LEU 35 - HG3 GLU- 3 13.15 +/- 1.81 1.396% * 0.0148% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.04 A, kept. Peak 1152 (0.62, 1.79, 30.54 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.96, residual support = 47.0: T QB ALA 24 - QB GLU- 3 2.76 +/- 0.41 86.943% * 84.9730% (0.98 10.00 6.00 47.09) = 97.953% kept QG1 VAL 4 - QB GLU- 3 5.95 +/- 0.17 10.381% * 14.8549% (0.85 1.00 4.03 43.05) = 2.045% kept T QD1 ILE 48 - QB GLU- 3 13.39 +/- 1.33 0.890% * 0.1311% (0.15 10.00 0.02 0.02) = 0.002% QD1 LEU 35 - QB GLU- 3 12.24 +/- 1.37 1.296% * 0.0262% (0.30 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QB GLU- 3 16.76 +/- 0.91 0.491% * 0.0148% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.04 A, kept. Peak 1153 (1.79, 1.89, 36.37 ppm): 4 chemical-shift based assignments, quality = 0.95, support = 3.6, residual support = 60.8: O T QB GLU- 3 - HG3 GLU- 3 2.41 +/- 0.03 98.830% * 98.9587% (0.95 10.0 10.00 3.60 60.85) = 99.995% kept T HB3 LYS+ 66 - HG3 GLU- 3 13.95 +/- 0.96 0.531% * 0.8875% (0.85 1.0 10.00 0.02 0.02) = 0.005% HD2 LYS+ 20 - HG3 GLU- 3 15.39 +/- 1.22 0.403% * 0.0858% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HG3 GLU- 3 18.86 +/- 2.16 0.236% * 0.0680% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.60 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 = 3.6, residual support = 60.9: O T HG3 GLU- 3 - QB GLU- 3 2.41 +/- 0.03 90.547% * 99.4279% (0.95 10.0 10.00 3.60 60.85) = 99.997% kept HB2 LYS+ 69 - QB GLU- 3 6.13 +/- 1.05 7.278% * 0.0257% (0.25 1.0 1.00 0.02 0.02) = 0.002% HB2 LYS+ 66 - QB GLU- 3 13.10 +/- 0.97 0.593% * 0.0625% (0.60 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - QB GLU- 3 16.15 +/- 1.47 0.340% * 0.0861% (0.82 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - QB GLU- 3 25.22 +/- 6.12 0.139% * 0.0924% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - QB GLU- 3 20.85 +/- 1.99 0.158% * 0.0708% (0.67 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - QB GLU- 3 22.37 +/- 4.70 0.176% * 0.0501% (0.48 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - QB GLU- 3 23.16 +/- 1.24 0.105% * 0.0787% (0.75 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - QB GLU- 3 22.71 +/- 4.24 0.143% * 0.0542% (0.52 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 60 - QB GLU- 3 15.93 +/- 1.24 0.336% * 0.0229% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - QB GLU- 3 19.53 +/- 1.82 0.187% * 0.0286% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.43 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 = 0.786, support = 3.67, residual support = 60.8: O HG2 GLU- 3 - QB GLU- 3 2.38 +/- 0.03 90.771% * 96.6664% (0.79 10.0 1.00 3.67 60.85) = 99.934% kept HB2 MET 26 - QB GLU- 3 8.47 +/- 1.06 2.644% * 1.8417% (0.85 1.0 1.00 0.35 0.02) = 0.055% HB2 LEU 68 - QB GLU- 3 7.50 +/- 0.88 3.307% * 0.1142% (0.93 1.0 1.00 0.02 0.02) = 0.004% T HB ILE 48 - QB GLU- 3 15.73 +/- 1.47 0.344% * 0.6835% (0.56 1.0 10.00 0.02 0.02) = 0.003% HG LEU 68 - QB GLU- 3 8.94 +/- 0.78 1.867% * 0.1047% (0.85 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 19 - QB GLU- 3 15.91 +/- 1.39 0.333% * 0.1142% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QB GLU- 3 19.17 +/- 1.32 0.183% * 0.0967% (0.79 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - QB GLU- 3 23.12 +/- 4.50 0.139% * 0.1207% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QB GLU- 3 25.46 +/- 5.87 0.127% * 0.1197% (0.97 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QB GLU- 3 22.77 +/- 1.16 0.107% * 0.1047% (0.85 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 3 19.57 +/- 1.75 0.178% * 0.0336% (0.27 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.59, support = 4.07, residual support = 49.4: O T HG2 GLU- 3 - HA GLU- 3 3.29 +/- 0.19 30.260% * 73.0485% (0.74 10.0 10.00 4.45 60.85) = 74.826% kept O T QG GLU- 101 - HA GLU- 101 2.64 +/- 0.54 52.763% * 13.8411% (0.14 10.0 10.00 2.99 15.53) = 24.721% kept T HB2 MET 26 - HA GLU- 3 9.88 +/- 1.02 1.312% * 8.6501% (0.80 1.0 10.00 0.22 0.02) = 0.384% kept T QG GLU- 98 - HA GLU- 101 7.48 +/- 1.59 8.389% * 0.1396% (0.14 1.0 10.00 0.02 0.02) = 0.040% T HG3 GLU- 19 - HA GLU- 3 16.20 +/- 1.35 0.294% * 0.8630% (0.87 1.0 10.00 0.02 0.02) = 0.009% HB2 LEU 68 - HA GLU- 3 9.10 +/- 0.82 1.549% * 0.0863% (0.87 1.0 1.00 0.02 0.02) = 0.005% T QG GLU- 101 - HA GLU- 3 28.24 +/- 6.97 0.093% * 0.9042% (0.91 1.0 10.00 0.02 0.02) = 0.003% HG LEU 68 - HA GLU- 3 10.48 +/- 0.83 1.032% * 0.0791% (0.80 1.0 1.00 0.02 0.02) = 0.003% T QG GLU- 98 - HA GLU- 3 25.93 +/- 5.26 0.080% * 0.9123% (0.92 1.0 10.00 0.02 0.02) = 0.002% T QG GLU- 89 - HA GLU- 101 17.47 +/- 5.09 0.514% * 0.1211% (0.12 1.0 10.00 0.02 0.02) = 0.002% T HG3 GLU- 19 - HA GLU- 101 25.55 +/- 9.33 0.407% * 0.1321% (0.13 1.0 10.00 0.02 0.02) = 0.002% T QG GLU- 89 - HA GLU- 3 25.38 +/- 1.17 0.068% * 0.7913% (0.80 1.0 10.00 0.02 0.02) = 0.002% T HB2 MET 26 - HA GLU- 101 24.73 +/- 6.54 0.123% * 0.1211% (0.12 1.0 10.00 0.02 0.02) = 0.001% T HG2 GLU- 3 - HA GLU- 101 29.78 +/- 7.43 0.112% * 0.1118% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 101 20.40 +/- 6.60 0.982% * 0.0112% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 3 18.10 +/- 1.66 0.201% * 0.0516% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 3 21.07 +/- 1.64 0.121% * 0.0730% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 101 21.09 +/- 5.44 0.450% * 0.0079% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 101 20.25 +/- 6.73 0.844% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 3 21.46 +/- 2.00 0.120% * 0.0254% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 101 24.42 +/- 6.57 0.157% * 0.0121% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 101 25.89 +/- 6.52 0.129% * 0.0132% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.01 A, kept. Peak 1157 (1.79, 4.22, 56.75 ppm): 8 chemical-shift based assignments, quality = 0.922, support = 4.11, residual support = 60.9: O T QB GLU- 3 - HA GLU- 3 2.30 +/- 0.02 97.695% * 99.5662% (0.92 10.0 10.00 4.11 60.85) = 99.999% kept HD2 LYS+ 20 - HA GLU- 3 15.10 +/- 1.33 0.377% * 0.0864% (0.80 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA GLU- 3 15.11 +/- 0.98 0.358% * 0.0893% (0.83 1.0 1.00 0.02 0.02) = 0.000% T QB GLU- 3 - HA GLU- 101 27.83 +/- 6.68 0.104% * 0.1524% (0.14 1.0 10.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 3 20.15 +/- 2.12 0.163% * 0.0684% (0.63 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA GLU- 101 22.90 +/- 8.62 0.642% * 0.0132% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 101 21.86 +/- 6.39 0.553% * 0.0105% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA GLU- 101 26.05 +/- 5.11 0.108% * 0.0137% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.754, support = 3.9, residual support = 52.8: O T HG3 GLU- 3 - HA GLU- 3 2.73 +/- 0.13 36.815% * 86.9357% (0.89 10.0 10.00 4.09 60.85) = 82.222% kept O QB GLU- 101 - HA GLU- 101 2.36 +/- 0.15 55.948% * 12.3668% (0.13 10.0 1.00 3.00 15.53) = 17.775% kept HB2 LYS+ 69 - HA GLU- 3 8.83 +/- 1.03 1.236% * 0.0225% (0.23 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 98 - HA GLU- 101 7.10 +/- 1.13 2.862% * 0.0073% (0.07 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 33 - HA GLU- 3 18.17 +/- 1.71 0.149% * 0.0752% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 3 16.39 +/- 0.80 0.174% * 0.0546% (0.56 1.0 1.00 0.02 0.02) = 0.000% T HG3 GLU- 3 - HA GLU- 101 30.67 +/- 7.61 0.058% * 0.1331% (0.14 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - HA GLU- 101 21.36 +/- 7.00 0.543% * 0.0115% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - HA GLU- 3 27.99 +/- 7.24 0.068% * 0.0808% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 3 22.52 +/- 2.28 0.075% * 0.0619% (0.63 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HA GLU- 3 25.27 +/- 5.25 0.076% * 0.0438% (0.45 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HA GLU- 101 17.42 +/- 4.87 0.295% * 0.0105% (0.11 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HA GLU- 3 25.86 +/- 1.26 0.044% * 0.0688% (0.70 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HA GLU- 3 25.43 +/- 4.98 0.061% * 0.0474% (0.49 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HA GLU- 101 14.26 +/- 2.85 0.421% * 0.0067% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 60 - HA GLU- 3 18.36 +/- 1.32 0.129% * 0.0201% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HA GLU- 101 20.49 +/- 7.16 0.238% * 0.0095% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 3 22.33 +/- 1.74 0.071% * 0.0250% (0.26 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 60 - HA GLU- 101 19.86 +/- 5.52 0.416% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HA GLU- 101 28.32 +/- 8.44 0.193% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HA GLU- 101 25.97 +/- 5.52 0.072% * 0.0084% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA GLU- 101 28.79 +/- 6.71 0.051% * 0.0034% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.191, support = 5.45, residual support = 46.1: T QB ALA 24 - HA GLU- 3 4.24 +/- 0.20 56.230% * 62.0735% (0.14 10.00 5.63 47.09) = 75.974% kept QG1 VAL 4 - HA GLU- 3 5.31 +/- 0.34 30.032% * 36.6699% (0.35 1.00 4.86 43.05) = 23.971% kept QD1 LEU 31 - HA GLU- 3 11.77 +/- 1.57 3.246% * 0.3883% (0.89 1.00 0.02 0.02) = 0.027% QD1 ILE 48 - HA GLU- 3 15.02 +/- 1.55 1.402% * 0.4023% (0.92 1.00 0.02 0.02) = 0.012% T QG2 THR 10 - HA GLU- 101 17.23 +/- 4.89 2.128% * 0.1373% (0.03 10.00 0.02 0.02) = 0.006% QD1 ILE 48 - HA GLU- 101 16.92 +/- 4.37 3.126% * 0.0616% (0.14 1.00 0.02 0.02) = 0.004% QD1 LEU 31 - HA GLU- 101 18.26 +/- 4.71 1.592% * 0.0594% (0.14 1.00 0.02 0.02) = 0.002% T QB ALA 24 - HA GLU- 101 23.82 +/- 5.83 0.659% * 0.0950% (0.02 10.00 0.02 0.02) = 0.001% QG2 THR 10 - HA GLU- 3 18.50 +/- 0.91 0.686% * 0.0897% (0.21 1.00 0.02 0.02) = 0.001% QG1 VAL 4 - HA GLU- 101 22.49 +/- 6.51 0.899% * 0.0231% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.27 A, kept. Peak 1160 (8.36, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.55, support = 5.57, residual support = 59.3: O HN GLU- 3 - QB GLU- 3 3.02 +/- 0.09 70.099% * 80.5017% (0.56 10.0 5.58 60.85) = 91.389% kept HN VAL 4 - QB GLU- 3 4.09 +/- 0.03 28.178% * 18.8646% (0.48 1.0 5.45 43.05) = 8.609% kept HN ASP- 104 - QB GLU- 3 30.58 +/- 8.66 0.264% * 0.1188% (0.82 1.0 0.02 0.02) = 0.001% HN THR 11 - QB GLU- 3 20.72 +/- 1.10 0.222% * 0.1345% (0.93 1.0 0.02 0.02) = 0.000% HN LEU 50 - QB GLU- 3 15.33 +/- 1.15 0.563% * 0.0395% (0.27 1.0 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 3 32.01 +/- 9.37 0.199% * 0.0977% (0.67 1.0 0.02 0.02) = 0.000% HN ASN 88 - QB GLU- 3 26.65 +/- 1.73 0.105% * 0.0977% (0.67 1.0 0.02 0.02) = 0.000% HN GLU- 101 - QB GLU- 3 28.20 +/- 6.38 0.149% * 0.0485% (0.34 1.0 0.02 0.02) = 0.000% HN ASP- 83 - QB GLU- 3 23.69 +/- 1.11 0.147% * 0.0485% (0.34 1.0 0.02 0.02) = 0.000% HN ASP- 112 - QB GLU- 3 45.31 +/-14.16 0.074% * 0.0485% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.445, support = 4.26, residual support = 32.9: HN GLU- 101 - QG GLU- 101 2.71 +/- 0.62 37.708% * 10.9184% (0.29 3.54 15.53) = 32.755% kept HN VAL 4 - HG2 GLU- 3 4.13 +/- 0.15 12.360% * 27.0612% (0.46 5.53 43.05) = 26.611% kept HN GLU- 3 - HG2 GLU- 3 4.43 +/- 0.11 9.987% * 30.7722% (0.54 5.40 60.85) = 24.449% kept HN ASN 88 - QG GLU- 89 4.58 +/- 0.59 10.379% * 12.4088% (0.54 2.17 14.58) = 10.246% kept HN THR 11 - QG GLU- 89 7.26 +/- 2.43 4.548% * 13.4152% (0.74 1.70 0.02) = 4.854% kept HN ASP- 83 - QG GLU- 89 5.61 +/- 1.86 9.768% * 1.0770% (0.27 0.38 0.02) = 0.837% kept HN ASP- 104 - QG GLU- 101 7.72 +/- 0.99 1.958% * 1.1050% (0.71 0.15 0.02) = 0.172% kept HN ASN 88 - QG GLU- 98 14.41 +/- 4.06 1.383% * 0.0952% (0.45 0.02 0.02) = 0.010% HN ASP- 105 - QG GLU- 101 10.53 +/- 1.48 0.896% * 0.1241% (0.59 0.02 0.02) = 0.009% HN GLU- 101 - QG GLU- 98 7.82 +/- 1.18 2.020% * 0.0473% (0.22 0.02 0.02) = 0.008% HN ASP- 104 - QG GLU- 98 12.95 +/- 2.65 0.613% * 0.1157% (0.55 0.02 0.02) = 0.006% HN ASP- 83 - QG GLU- 98 14.78 +/- 4.01 1.283% * 0.0473% (0.22 0.02 0.02) = 0.005% HN THR 11 - QG GLU- 98 16.34 +/- 3.87 0.396% * 0.1311% (0.62 0.02 0.02) = 0.004% HN ASN 88 - QG GLU- 101 17.46 +/- 6.26 0.414% * 0.1241% (0.59 0.02 0.02) = 0.004% HN THR 11 - QG GLU- 101 18.99 +/- 5.38 0.243% * 0.1709% (0.81 0.02 0.02) = 0.003% HN ASP- 104 - QG GLU- 89 21.71 +/- 6.17 0.294% * 0.1391% (0.66 0.02 0.02) = 0.003% HN LEU 50 - QG GLU- 89 12.51 +/- 2.12 0.791% * 0.0463% (0.22 0.02 0.02) = 0.003% HN ASP- 105 - QG GLU- 98 15.49 +/- 2.72 0.306% * 0.0952% (0.45 0.02 0.02) = 0.002% HN ASP- 105 - QG GLU- 89 23.60 +/- 6.54 0.210% * 0.1144% (0.54 0.02 0.02) = 0.002% HN GLU- 101 - QG GLU- 89 17.50 +/- 5.03 0.360% * 0.0568% (0.27 0.02 0.02) = 0.002% HN ASP- 83 - QG GLU- 101 17.65 +/- 5.66 0.304% * 0.0616% (0.29 0.02 0.02) = 0.001% HN THR 11 - HG2 GLU- 3 20.94 +/- 1.30 0.096% * 0.1903% (0.90 0.02 0.02) = 0.001% HN THR 11 - HG3 GLU- 19 12.94 +/- 1.25 0.418% * 0.0362% (0.17 0.02 0.02) = 0.001% HN LEU 50 - HG2 GLU- 3 14.93 +/- 1.12 0.268% * 0.0559% (0.26 0.02 0.02) = 0.001% HN ASP- 104 - HG2 GLU- 3 33.08 +/- 9.59 0.067% * 0.1680% (0.79 0.02 0.02) = 0.001% HN GLU- 3 - QG GLU- 98 25.19 +/- 5.60 0.102% * 0.0785% (0.37 0.02 0.02) = 0.001% HN VAL 4 - QG GLU- 101 27.03 +/- 7.07 0.088% * 0.0880% (0.42 0.02 0.02) = 0.001% HN ASP- 105 - HG2 GLU- 3 34.79 +/-10.34 0.054% * 0.1382% (0.65 0.02 0.02) = 0.001% HN LEU 50 - QG GLU- 98 18.08 +/- 4.13 0.191% * 0.0385% (0.18 0.02 0.02) = 0.001% HN GLU- 3 - QG GLU- 101 27.59 +/- 6.95 0.070% * 0.1023% (0.48 0.02 0.02) = 0.001% HN GLU- 101 - HG3 GLU- 19 25.71 +/- 9.05 0.499% * 0.0130% (0.06 0.02 0.02) = 0.001% HN VAL 4 - QG GLU- 98 24.83 +/- 5.43 0.091% * 0.0675% (0.32 0.02 0.02) = 0.000% HN ASN 88 - HG2 GLU- 3 27.77 +/- 1.95 0.044% * 0.1382% (0.65 0.02 0.02) = 0.000% HN LEU 50 - QG GLU- 101 22.12 +/- 5.23 0.118% * 0.0502% (0.24 0.02 0.02) = 0.000% HN VAL 4 - HG3 GLU- 19 14.28 +/- 1.12 0.306% * 0.0186% (0.09 0.02 0.02) = 0.000% HN ASP- 104 - HG3 GLU- 19 30.19 +/- 9.51 0.176% * 0.0319% (0.15 0.02 0.02) = 0.000% HN GLU- 3 - QG GLU- 89 25.17 +/- 1.29 0.057% * 0.0943% (0.45 0.02 0.02) = 0.000% HN VAL 4 - QG GLU- 89 24.07 +/- 1.17 0.065% * 0.0811% (0.38 0.02 0.02) = 0.000% HN ASP- 83 - HG2 GLU- 3 24.42 +/- 1.16 0.059% * 0.0686% (0.32 0.02 0.02) = 0.000% HN GLU- 3 - HG3 GLU- 19 16.88 +/- 1.07 0.182% * 0.0216% (0.10 0.02 0.02) = 0.000% HN GLU- 101 - HG2 GLU- 3 30.20 +/- 7.02 0.048% * 0.0686% (0.32 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 19 32.26 +/-10.19 0.120% * 0.0263% (0.12 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 101 28.02 +/- 3.69 0.048% * 0.0616% (0.29 0.02 0.02) = 0.000% HN LEU 50 - HG3 GLU- 19 15.36 +/- 1.92 0.270% * 0.0106% (0.05 0.02 0.02) = 0.000% HN ASN 88 - HG3 GLU- 19 21.47 +/- 2.14 0.099% * 0.0263% (0.12 0.02 0.02) = 0.000% HN ASP- 83 - HG3 GLU- 19 17.86 +/- 1.69 0.153% * 0.0130% (0.06 0.02 0.02) = 0.000% HN ASP- 112 - HG2 GLU- 3 50.08 +/-15.51 0.020% * 0.0686% (0.32 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 98 32.89 +/- 4.45 0.029% * 0.0473% (0.22 0.02 0.02) = 0.000% HN ASP- 112 - QG GLU- 89 38.91 +/- 7.48 0.023% * 0.0568% (0.27 0.02 0.02) = 0.000% HN ASP- 112 - HG3 GLU- 19 48.41 +/-13.53 0.019% * 0.0130% (0.06 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.493, support = 5.77, residual support = 50.3: HN VAL 4 - HG3 GLU- 3 3.98 +/- 0.19 61.082% * 45.5364% (0.46 5.77 43.05) = 59.485% kept HN GLU- 3 - HG3 GLU- 3 4.76 +/- 0.09 35.721% * 53.0173% (0.54 5.77 60.85) = 40.502% kept HN ASP- 104 - HG3 GLU- 3 33.86 +/- 9.94 0.601% * 0.2711% (0.79 0.02 0.02) = 0.003% HN THR 11 - HG3 GLU- 3 21.80 +/- 1.05 0.381% * 0.3070% (0.90 0.02 0.02) = 0.003% HN LEU 50 - HG3 GLU- 3 15.84 +/- 1.01 1.024% * 0.0902% (0.26 0.02 0.02) = 0.002% HN ASP- 105 - HG3 GLU- 3 35.53 +/-10.71 0.402% * 0.2229% (0.65 0.02 0.02) = 0.002% HN ASN 88 - HG3 GLU- 3 28.88 +/- 1.71 0.165% * 0.2229% (0.65 0.02 0.02) = 0.001% HN GLU- 101 - HG3 GLU- 3 31.08 +/- 7.28 0.278% * 0.1107% (0.32 0.02 0.02) = 0.001% HN ASP- 83 - HG3 GLU- 3 25.47 +/- 1.11 0.237% * 0.1107% (0.32 0.02 0.02) = 0.001% HN ASP- 112 - HG3 GLU- 3 50.63 +/-15.84 0.110% * 0.1107% (0.32 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.05 A, kept. Peak 1163 (8.36, 1.69, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.221, support = 5.63, residual support = 88.8: O HN VAL 4 - HB VAL 4 3.08 +/- 0.34 74.267% * 75.5298% (0.22 10.0 5.65 93.40) = 90.914% kept HN GLU- 3 - HB VAL 4 4.83 +/- 0.56 23.567% * 23.7787% (0.25 1.0 5.41 43.05) = 9.083% kept HN THR 11 - HB VAL 4 19.06 +/- 1.31 0.382% * 0.1468% (0.42 1.0 0.02 0.02) = 0.001% HN ASP- 104 - HB VAL 4 31.34 +/- 9.50 0.272% * 0.1296% (0.37 1.0 0.02 0.02) = 0.001% HN LEU 50 - HB VAL 4 16.13 +/- 1.28 0.627% * 0.0431% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HB VAL 4 33.11 +/-10.18 0.189% * 0.1066% (0.31 1.0 0.02 0.02) = 0.000% HN ASN 88 - HB VAL 4 26.35 +/- 1.93 0.145% * 0.1066% (0.31 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HB VAL 4 28.14 +/- 7.93 0.240% * 0.0529% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HB VAL 4 22.66 +/- 1.72 0.229% * 0.0529% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 4 48.56 +/-14.86 0.081% * 0.0529% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.02 A, kept. Peak 1164 (8.85, 1.69, 35.72 ppm): 3 chemical-shift based assignments, quality = 0.438, support = 5.86, residual support = 72.5: HN TYR 5 - HB VAL 4 3.62 +/- 0.25 97.918% * 99.6150% (0.44 5.86 72.55) = 99.995% kept HN MET 18 - HB VAL 4 15.44 +/- 0.92 1.327% * 0.2779% (0.36 0.02 0.02) = 0.004% HN THR 62 - HB VAL 4 18.81 +/- 1.38 0.754% * 0.1071% (0.14 0.02 0.02) = 0.001% Distance limit 3.56 A violated in 0 structures by 0.13 A, kept. Peak 1165 (8.85, 0.63, 62.90 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 7.73, residual support = 72.5: HN TYR 5 - QG1 VAL 4 2.37 +/- 0.51 98.371% * 99.7079% (0.98 7.73 72.55) = 99.997% kept HN MET 18 - QG1 VAL 4 11.74 +/- 0.64 1.141% * 0.2108% (0.80 0.02 0.02) = 0.002% HN THR 62 - QG1 VAL 4 15.08 +/- 1.36 0.488% * 0.0813% (0.31 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.01 A, kept. Peak 1166 (8.85, 0.71, 61.60 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.96, residual support = 72.5: HN TYR 5 - QG2 VAL 4 4.17 +/- 0.18 95.749% * 99.6214% (0.98 5.96 72.55) = 99.991% kept HN MET 18 - QG2 VAL 4 14.06 +/- 0.75 2.562% * 0.2733% (0.80 0.02 0.02) = 0.007% HN THR 62 - QG2 VAL 4 16.58 +/- 1.24 1.689% * 0.1053% (0.31 0.02 0.02) = 0.002% Distance limit 3.90 A violated in 0 structures by 0.28 A, kept. Peak 1167 (8.38, 0.71, 61.60 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.4, residual support = 93.4: HN VAL 4 - QG2 VAL 4 2.02 +/- 0.28 99.116% * 99.1947% (1.00 6.40 93.40) = 99.998% kept HN LEU 50 - QG2 VAL 4 14.52 +/- 1.06 0.344% * 0.2861% (0.92 0.02 0.02) = 0.001% HN ASP- 104 - QG2 VAL 4 26.86 +/- 7.96 0.133% * 0.2589% (0.84 0.02 0.02) = 0.000% HN THR 11 - QG2 VAL 4 17.10 +/- 0.92 0.199% * 0.0957% (0.31 0.02 0.02) = 0.000% HN GLU- 98 - QG2 VAL 4 22.63 +/- 5.05 0.108% * 0.0957% (0.31 0.02 0.02) = 0.000% HN ARG+ 110 - QG2 VAL 4 36.34 +/-12.14 0.099% * 0.0690% (0.22 0.02 0.02) = 0.000% Distance limit 3.10 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 = 5.72, residual support = 39.4: HN ALA 24 - QG2 VAL 4 4.13 +/- 0.31 95.693% * 99.3325% (1.00 5.72 39.44) = 99.989% kept HN ALA 65 - QG2 VAL 4 14.18 +/- 0.89 2.550% * 0.2909% (0.84 0.02 0.02) = 0.008% HN LYS+ 109 - QG2 VAL 4 34.61 +/-11.10 0.723% * 0.3294% (0.95 0.02 0.02) = 0.003% HD21 ASN 12 - QG2 VAL 4 19.90 +/- 1.86 1.033% * 0.0471% (0.14 0.02 0.02) = 0.001% Distance limit 4.18 A violated in 0 structures by 0.10 A, kept. Peak 1169 (4.53, 0.71, 61.60 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.13, residual support = 25.9: HA PRO 23 - QG2 VAL 4 3.20 +/- 0.43 90.786% * 90.9061% (0.99 4.15 26.04) = 99.599% kept HA LYS+ 20 - QG2 VAL 4 9.06 +/- 0.44 4.661% * 6.8980% (0.95 0.33 0.02) = 0.388% kept HA THR 41 - QG2 VAL 4 17.63 +/- 2.47 0.649% * 0.4186% (0.95 0.02 0.02) = 0.003% HA SER 45 - QG2 VAL 4 19.64 +/- 1.33 0.425% * 0.4084% (0.92 0.02 0.02) = 0.002% HB THR 11 - QG2 VAL 4 17.95 +/- 1.45 0.585% * 0.2505% (0.57 0.02 0.02) = 0.002% HA PHE 91 - QG2 VAL 4 23.64 +/- 2.93 0.315% * 0.3968% (0.90 0.02 0.02) = 0.002% HA TYR 100 - QG2 VAL 4 23.86 +/- 6.19 0.452% * 0.2154% (0.49 0.02 0.02) = 0.001% HB THR 10 - QG2 VAL 4 15.94 +/- 0.80 0.842% * 0.1103% (0.25 0.02 0.02) = 0.001% HA ASP- 93 - QG2 VAL 4 22.65 +/- 3.54 0.396% * 0.1819% (0.41 0.02 0.02) = 0.001% HA MET 96 - QG2 VAL 4 22.62 +/- 4.92 0.454% * 0.1366% (0.31 0.02 0.02) = 0.001% HA THR 14 - QG2 VAL 4 20.10 +/- 1.67 0.434% * 0.0775% (0.18 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.03 A, kept. Peak 1170 (4.53, 0.63, 62.90 ppm): 11 chemical-shift based assignments, quality = 0.99, support = 8.02, residual support = 25.5: HA PRO 23 - QG1 VAL 4 2.52 +/- 0.66 88.307% * 79.6737% (0.99 8.14 26.04) = 97.991% kept HA LYS+ 20 - QG1 VAL 4 6.90 +/- 0.30 7.432% * 19.3459% (0.95 2.07 0.02) = 2.003% kept HA THR 41 - QG1 VAL 4 15.75 +/- 2.34 0.662% * 0.1868% (0.95 0.02 0.02) = 0.002% HB THR 11 - QG1 VAL 4 15.64 +/- 1.20 0.741% * 0.1118% (0.57 0.02 0.02) = 0.001% HA SER 45 - QG1 VAL 4 17.70 +/- 1.37 0.380% * 0.1823% (0.92 0.02 0.02) = 0.001% HA PHE 91 - QG1 VAL 4 21.52 +/- 2.96 0.253% * 0.1771% (0.90 0.02 0.02) = 0.001% HB THR 10 - QG1 VAL 4 13.61 +/- 0.81 0.851% * 0.0493% (0.25 0.02 0.02) = 0.001% HA TYR 100 - QG1 VAL 4 22.26 +/- 6.11 0.338% * 0.0961% (0.49 0.02 0.02) = 0.000% HA ASP- 93 - QG1 VAL 4 20.73 +/- 3.59 0.286% * 0.0812% (0.41 0.02 0.02) = 0.000% HA MET 96 - QG1 VAL 4 21.07 +/- 4.85 0.282% * 0.0610% (0.31 0.02 0.02) = 0.000% HA THR 14 - QG1 VAL 4 17.74 +/- 1.63 0.467% * 0.0346% (0.18 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.07 A, kept. Peak 1171 (4.53, 4.36, 60.31 ppm): 11 chemical-shift based assignments, quality = 0.868, support = 6.59, residual support = 26.0: HA PRO 23 - HA VAL 4 1.53 +/- 0.26 99.053% * 98.2226% (0.87 6.59 26.04) = 99.998% kept HA LYS+ 20 - HA VAL 4 10.50 +/- 0.63 0.468% * 0.2845% (0.83 0.02 0.02) = 0.001% HA THR 41 - HA VAL 4 20.43 +/- 2.58 0.061% * 0.2845% (0.83 0.02 0.02) = 0.000% HA SER 45 - HA VAL 4 21.63 +/- 1.27 0.048% * 0.2777% (0.81 0.02 0.02) = 0.000% HB THR 11 - HA VAL 4 19.84 +/- 1.55 0.058% * 0.1703% (0.50 0.02 0.02) = 0.000% HB THR 10 - HA VAL 4 17.17 +/- 1.10 0.112% * 0.0750% (0.22 0.02 0.02) = 0.000% HA PHE 91 - HA VAL 4 26.10 +/- 3.26 0.030% * 0.2698% (0.79 0.02 0.02) = 0.000% HA TYR 100 - HA VAL 4 27.46 +/- 6.79 0.032% * 0.1464% (0.43 0.02 0.02) = 0.000% HA ASP- 93 - HA VAL 4 25.18 +/- 4.24 0.034% * 0.1237% (0.36 0.02 0.02) = 0.000% HA THR 14 - HA VAL 4 22.66 +/- 1.99 0.069% * 0.0527% (0.15 0.02 0.02) = 0.000% HA MET 96 - HA VAL 4 25.50 +/- 5.66 0.033% * 0.0928% (0.27 0.02 0.02) = 0.000% Distance limit 3.64 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 = 7.42, residual support = 39.4: HN ALA 24 - HA VAL 4 2.31 +/- 0.39 99.101% * 99.3752% (0.76 7.42 39.44) = 99.998% kept HN ALA 65 - HA VAL 4 14.45 +/- 1.16 0.563% * 0.3090% (0.88 0.02 0.02) = 0.002% HD21 ASN 12 - HA VAL 4 21.91 +/- 2.23 0.247% * 0.1160% (0.33 0.02 0.02) = 0.000% HN LYS+ 109 - HA VAL 4 40.63 +/-13.12 0.089% * 0.1999% (0.57 0.02 0.02) = 0.000% Distance limit 3.41 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 = 6.75, residual support = 72.5: O HN TYR 5 - HA VAL 4 2.33 +/- 0.08 99.384% * 99.8869% (0.86 10.0 6.75 72.55) = 100.000% kept HN MET 18 - HA VAL 4 15.52 +/- 0.72 0.344% * 0.0816% (0.70 1.0 0.02 0.02) = 0.000% HN THR 62 - HA VAL 4 17.20 +/- 1.29 0.272% * 0.0315% (0.27 1.0 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.719, support = 6.74, residual support = 92.2: O HN VAL 4 - HA VAL 4 2.92 +/- 0.02 73.877% * 92.9012% (0.73 10.0 6.78 93.40) = 97.618% kept HN GLU- 3 - HA VAL 4 4.21 +/- 0.12 24.712% * 6.7723% (0.22 1.0 4.88 43.05) = 2.380% kept HN LEU 50 - HA VAL 4 14.49 +/- 1.28 0.661% * 0.0675% (0.53 1.0 0.02 0.02) = 0.001% HN ASP- 104 - HA VAL 4 31.16 +/- 9.12 0.198% * 0.1112% (0.88 1.0 0.02 0.02) = 0.000% HN THR 11 - HA VAL 4 18.61 +/- 1.13 0.295% * 0.0720% (0.57 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HA VAL 4 32.93 +/- 9.83 0.142% * 0.0379% (0.30 1.0 0.02 0.02) = 0.000% HN ASN 88 - HA VAL 4 25.67 +/- 1.81 0.114% * 0.0379% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.79, support = 6.51, residual support = 89.5: HN VAL 4 - QG1 VAL 4 3.51 +/- 0.42 69.846% * 80.9050% (0.84 6.64 93.40) = 92.304% kept HN GLU- 3 - QG1 VAL 4 5.04 +/- 0.34 25.791% * 18.2382% (0.25 5.01 43.05) = 7.683% kept HN LEU 50 - QG1 VAL 4 12.72 +/- 1.06 1.787% * 0.1770% (0.61 0.02 0.02) = 0.005% HN THR 11 - QG1 VAL 4 14.75 +/- 0.84 1.055% * 0.1888% (0.65 0.02 0.02) = 0.003% HN ASP- 104 - QG1 VAL 4 25.50 +/- 7.49 0.670% * 0.2919% (1.00 0.02 0.02) = 0.003% HN ASP- 105 - QG1 VAL 4 27.02 +/- 8.02 0.471% * 0.0996% (0.34 0.02 0.02) = 0.001% HN ASN 88 - QG1 VAL 4 20.89 +/- 1.55 0.381% * 0.0996% (0.34 0.02 0.02) = 0.001% Distance limit 3.59 A violated in 0 structures by 0.04 A, kept. Peak 1176 (5.38, 0.63, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.559, support = 4.93, residual support = 58.5: T HA LYS+ 21 - QG1 VAL 4 3.54 +/- 0.31 54.003% * 78.6955% (0.65 10.00 4.83 55.22) = 81.262% kept T HA TYR 5 - QG1 VAL 4 3.82 +/- 0.49 45.997% * 21.3045% (0.18 10.00 5.35 72.55) = 18.738% kept Distance limit 3.72 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 = 0.351, support = 4.07, residual support = 55.0: QG LYS+ 21 - HB VAL 4 4.32 +/- 0.69 52.251% * 36.8829% (0.29 3.93 55.22) = 52.694% kept HB3 LYS+ 21 - HB VAL 4 5.92 +/- 1.21 29.336% * 58.5421% (0.42 4.26 55.22) = 46.957% kept HG2 LYS+ 20 - HB VAL 4 11.45 +/- 0.98 3.174% * 3.4066% (0.18 0.57 0.02) = 0.296% kept HB3 LEU 31 - HB VAL 4 10.02 +/- 2.32 6.358% * 0.1413% (0.22 0.02 0.02) = 0.025% HG12 ILE 48 - HB VAL 4 14.75 +/- 2.40 1.448% * 0.2747% (0.42 0.02 0.02) = 0.011% HG13 ILE 79 - HB VAL 4 11.08 +/- 0.97 3.025% * 0.0575% (0.09 0.02 0.02) = 0.005% QG2 THR 10 - HB VAL 4 15.61 +/- 1.00 1.087% * 0.1129% (0.17 0.02 0.02) = 0.003% HB3 LYS+ 58 - HB VAL 4 16.21 +/- 1.70 1.054% * 0.1128% (0.17 0.02 0.02) = 0.003% QG LYS+ 92 - HB VAL 4 24.51 +/- 4.17 0.392% * 0.2680% (0.41 0.02 0.02) = 0.003% HG3 LYS+ 58 - HB VAL 4 16.30 +/- 1.76 1.041% * 0.0990% (0.15 0.02 0.02) = 0.003% QG LYS+ 99 - HB VAL 4 24.31 +/- 7.18 0.628% * 0.0575% (0.09 0.02 0.02) = 0.001% QB ALA 116 - HB VAL 4 49.99 +/-14.56 0.208% * 0.0448% (0.07 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 1 structures by 0.28 A, kept. Peak 1178 (1.50, 0.63, 62.90 ppm): 8 chemical-shift based assignments, quality = 0.424, support = 7.02, residual support = 55.2: T QD LYS+ 21 - QG1 VAL 4 2.75 +/- 1.21 59.111% * 53.6138% (0.45 10.00 7.32 55.22) = 66.263% kept T HB2 LYS+ 21 - QG1 VAL 4 3.69 +/- 0.62 35.919% * 44.8816% (0.38 10.00 6.43 55.22) = 33.707% kept T QD LYS+ 32 - QG1 VAL 4 11.33 +/- 1.33 1.229% * 0.8214% (0.69 10.00 0.02 0.02) = 0.021% QG LYS+ 33 - QG1 VAL 4 11.19 +/- 2.08 1.834% * 0.1072% (0.90 1.00 0.02 0.02) = 0.004% HG12 ILE 9 - QG1 VAL 4 10.45 +/- 1.18 0.932% * 0.1193% (1.00 1.00 0.02 0.02) = 0.002% HB3 LYS+ 58 - QG1 VAL 4 12.97 +/- 1.21 0.561% * 0.1045% (0.87 1.00 0.02 0.02) = 0.001% HB3 ARG+ 47 - QG1 VAL 4 15.79 +/- 1.49 0.314% * 0.1154% (0.97 1.00 0.02 0.02) = 0.001% T QD LYS+ 118 - QG1 VAL 4 49.49 +/-14.11 0.100% * 0.2367% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.01 A, kept. Peak 1179 (1.30, 0.63, 62.90 ppm): 12 chemical-shift based assignments, quality = 0.809, support = 7.47, residual support = 55.2: T HB3 LYS+ 21 - QG1 VAL 4 3.83 +/- 0.78 32.439% * 67.2000% (0.76 10.00 6.87 55.22) = 55.971% kept QG LYS+ 21 - QG1 VAL 4 2.61 +/- 0.90 54.363% * 31.4708% (0.87 1.00 8.25 55.22) = 43.928% kept T HB3 LEU 31 - QG1 VAL 4 7.62 +/- 1.74 5.412% * 0.6385% (0.73 10.00 0.02 0.02) = 0.089% T QG2 THR 10 - QG1 VAL 4 12.09 +/- 0.71 0.660% * 0.3554% (0.40 10.00 0.02 0.02) = 0.006% HG12 ILE 48 - QG1 VAL 4 11.46 +/- 1.97 0.885% * 0.0877% (1.00 1.00 0.02 0.02) = 0.002% HG13 ILE 79 - QG1 VAL 4 8.32 +/- 0.69 2.079% * 0.0330% (0.38 1.00 0.02 0.02) = 0.002% HG2 LYS+ 20 - QG1 VAL 4 8.36 +/- 0.84 2.467% * 0.0196% (0.22 1.00 0.02 0.02) = 0.001% QG LYS+ 92 - QG1 VAL 4 19.65 +/- 3.58 0.288% * 0.0879% (1.00 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - QG1 VAL 4 12.97 +/- 1.21 0.532% * 0.0315% (0.36 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - QG1 VAL 4 19.55 +/- 5.85 0.280% * 0.0330% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 58 - QG1 VAL 4 13.14 +/- 1.46 0.504% * 0.0154% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 116 - QG1 VAL 4 41.42 +/-11.74 0.091% * 0.0271% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.07 A, kept. Peak 1180 (1.50, 0.71, 61.60 ppm): 8 chemical-shift based assignments, quality = 0.422, support = 1.6, residual support = 54.9: QD LYS+ 21 - QG2 VAL 4 4.05 +/- 1.31 55.858% * 41.6167% (0.45 1.00 1.50 55.22) = 62.619% kept HB2 LYS+ 21 - QG2 VAL 4 5.41 +/- 0.84 32.662% * 41.9173% (0.38 1.00 1.80 55.22) = 36.880% kept T HB3 ARG+ 47 - QG2 VAL 4 17.86 +/- 1.30 0.692% * 11.9444% (0.97 10.00 0.02 0.02) = 0.223% kept QG LYS+ 33 - QG2 VAL 4 12.37 +/- 2.28 3.813% * 1.1100% (0.90 1.00 0.02 0.02) = 0.114% kept QD LYS+ 32 - QG2 VAL 4 12.68 +/- 1.62 2.638% * 0.8502% (0.69 1.00 0.02 0.02) = 0.060% HG12 ILE 9 - QG2 VAL 4 12.76 +/- 1.13 1.707% * 1.2349% (1.00 1.00 0.02 0.02) = 0.057% HB3 LYS+ 58 - QG2 VAL 4 14.43 +/- 1.26 1.331% * 1.0816% (0.87 1.00 0.02 0.02) = 0.039% QD LYS+ 118 - QG2 VAL 4 50.29 +/-14.63 1.298% * 0.2449% (0.20 1.00 0.02 0.02) = 0.009% Distance limit 3.55 A violated in 1 structures by 0.23 A, kept. Peak 1181 (4.22, 0.71, 61.60 ppm): 11 chemical-shift based assignments, quality = 0.915, support = 3.93, residual support = 40.8: HA GLU- 3 - QG2 VAL 4 3.59 +/- 0.15 48.016% * 87.9803% (0.95 4.10 43.05) = 94.843% kept HA THR 2 - QG2 VAL 4 4.27 +/- 0.67 32.235% * 5.7568% (0.25 1.02 0.02) = 4.166% kept HB THR 2 - QG2 VAL 4 6.00 +/- 0.53 10.795% * 3.9487% (0.76 0.23 0.02) = 0.957% kept HA MET 26 - QG2 VAL 4 7.88 +/- 0.80 4.853% * 0.1547% (0.34 0.02 1.32) = 0.017% HA1 GLY 76 - QG2 VAL 4 10.38 +/- 1.13 2.471% * 0.1010% (0.22 0.02 0.02) = 0.006% HA LYS+ 99 - QG2 VAL 4 23.12 +/- 5.81 0.353% * 0.3466% (0.76 0.02 0.02) = 0.003% HA GLU- 101 - QG2 VAL 4 24.07 +/- 6.68 0.325% * 0.3115% (0.69 0.02 0.02) = 0.002% HB THR 85 - QG2 VAL 4 22.16 +/- 1.50 0.211% * 0.4495% (0.99 0.02 0.02) = 0.002% HA ALA 116 - QG2 VAL 4 50.71 +/-14.51 0.165% * 0.4495% (0.99 0.02 0.02) = 0.002% HA LYS+ 92 - QG2 VAL 4 23.77 +/- 3.35 0.208% * 0.3466% (0.76 0.02 0.02) = 0.002% HA GLU- 94 - QG2 VAL 4 22.59 +/- 5.03 0.368% * 0.1547% (0.34 0.02 0.02) = 0.001% Distance limit 3.67 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 = 0.412, support = 3.66, residual support = 55.2: QD LYS+ 21 - HB VAL 4 4.33 +/- 1.45 78.405% * 97.4058% (0.41 3.66 55.22) = 99.895% kept QD LYS+ 32 - HB VAL 4 14.37 +/- 1.46 4.259% * 0.5767% (0.45 0.02 0.02) = 0.032% HG12 ILE 9 - HB VAL 4 13.81 +/- 1.37 3.712% * 0.4188% (0.32 0.02 0.02) = 0.020% HB3 LYS+ 58 - HB VAL 4 16.21 +/- 1.70 2.953% * 0.4686% (0.36 0.02 0.02) = 0.018% QG LYS+ 33 - HB VAL 4 14.19 +/- 2.19 4.624% * 0.2371% (0.18 0.02 0.02) = 0.014% HG2 LYS+ 66 - HB VAL 4 16.02 +/- 1.56 3.910% * 0.2164% (0.17 0.02 0.02) = 0.011% HB3 ARG+ 47 - HB VAL 4 20.03 +/- 1.30 1.405% * 0.3034% (0.24 0.02 0.02) = 0.006% QD LYS+ 118 - HB VAL 4 59.73 +/-17.35 0.732% * 0.3731% (0.29 0.02 0.02) = 0.004% Distance limit 3.76 A violated in 5 structures by 0.89 A, kept. Peak 1183 (0.79, 5.41, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.733, support = 3.8, residual support = 66.2: QD2 LEU 7 - HA TYR 5 4.07 +/- 0.59 89.858% * 98.9682% (0.73 3.81 66.18) = 99.958% kept QD2 LEU 28 - HA TYR 5 12.36 +/- 1.59 4.437% * 0.5201% (0.73 0.02 0.02) = 0.026% QG2 THR 10 - HA TYR 5 14.21 +/- 0.80 2.428% * 0.2973% (0.42 0.02 0.02) = 0.008% QD2 LEU 61 - HA TYR 5 15.03 +/- 2.05 3.277% * 0.2143% (0.30 0.02 0.02) = 0.008% Distance limit 4.47 A violated in 0 structures by 0.08 A, kept. Peak 1184 (0.64, 5.41, 53.84 ppm): 5 chemical-shift based assignments, quality = 0.553, support = 5.25, residual support = 72.2: T QG1 VAL 4 - HA TYR 5 3.82 +/- 0.49 58.724% * 93.1187% (0.56 10.00 5.35 72.55) = 96.356% kept QB ALA 24 - HA TYR 5 4.87 +/- 0.48 30.835% * 6.6799% (0.33 1.00 2.45 63.48) = 3.629% kept QD1 LEU 31 - HA TYR 5 9.35 +/- 1.99 6.489% * 0.0788% (0.48 1.00 0.02 0.02) = 0.009% QD1 ILE 48 - HA TYR 5 11.66 +/- 1.62 2.718% * 0.0976% (0.59 1.00 0.02 0.02) = 0.005% QG2 THR 10 - HA TYR 5 14.21 +/- 0.80 1.234% * 0.0250% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 4.57 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 = 0.786, support = 3.85, residual support = 129.2: O T HB2 TYR 5 - HB3 TYR 5 1.75 +/- 0.00 96.750% * 86.1254% (0.79 10.0 10.00 3.84 129.64) = 99.508% kept T HB2 TYR 5 - HB3 ASP- 6 5.80 +/- 0.61 2.986% * 13.8076% (0.13 1.0 10.00 5.79 50.93) = 0.492% kept HG2 GLU- 36 - HB3 TYR 5 15.38 +/- 1.70 0.159% * 0.0577% (0.53 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 ASP- 6 17.38 +/- 1.41 0.105% * 0.0093% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 0.548, support = 3.83, residual support = 121.6: O T HB3 TYR 5 - HB2 TYR 5 1.75 +/- 0.00 45.484% * 48.3613% (0.59 10.0 10.00 3.84 129.64) = 89.669% kept O T HB3 ASP- 6 - HB2 ASP- 6 1.75 +/- 0.00 45.486% * 3.7739% (0.05 10.0 10.00 3.29 50.89) = 6.998% kept T HB3 ASP- 6 - HB2 TYR 5 5.80 +/- 0.61 1.403% * 35.1175% (0.43 1.0 10.00 5.79 50.93) = 2.008% kept HB3 ASP- 75 - HB2 TYR 5 4.68 +/- 0.91 4.041% * 6.6746% (0.58 1.0 1.00 2.83 59.41) = 1.100% kept T HB3 TYR 5 - HB2 ASP- 6 6.51 +/- 0.33 0.909% * 5.1972% (0.06 1.0 10.00 4.94 50.93) = 0.192% kept HB3 ASP- 75 - HB2 ASP- 6 6.62 +/- 1.12 1.201% * 0.6617% (0.06 1.0 1.00 2.61 13.25) = 0.032% HB3 HIS 80 - HB2 TYR 5 13.00 +/- 0.83 0.117% * 0.0510% (0.62 1.0 1.00 0.02 0.02) = 0.000% QG MET 18 - HB2 TYR 5 12.38 +/- 1.26 0.149% * 0.0269% (0.33 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TYR 5 23.01 +/- 6.98 0.099% * 0.0331% (0.40 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB2 TYR 5 14.89 +/- 1.52 0.084% * 0.0310% (0.38 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 6 23.49 +/- 8.31 0.431% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 TYR 5 23.71 +/- 5.03 0.027% * 0.0510% (0.62 1.0 1.00 0.02 0.02) = 0.000% QG MET 18 - HB2 ASP- 6 10.65 +/- 2.09 0.420% * 0.0029% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HB2 ASP- 6 14.69 +/- 1.03 0.081% * 0.0055% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 6 18.19 +/- 1.15 0.043% * 0.0033% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 ASP- 6 25.00 +/- 4.99 0.025% * 0.0055% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.49 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 = 0.584, support = 4.59, residual support = 65.4: HG LEU 7 - HB2 TYR 5 3.10 +/- 0.51 48.761% * 47.2635% (0.60 4.78 66.18) = 81.412% kept HB2 LEU 7 - HB2 TYR 5 5.33 +/- 0.38 10.750% * 37.9118% (0.62 3.71 66.18) = 14.397% kept HG LEU 7 - HB2 ASP- 6 5.52 +/- 0.81 9.602% * 5.6061% (0.06 5.27 52.89) = 1.902% kept HB VAL 73 - HB2 TYR 5 5.19 +/- 0.83 12.702% * 2.6928% (0.11 1.50 37.10) = 1.208% kept HB2 LEU 7 - HB2 ASP- 6 6.83 +/- 0.36 5.739% * 5.2254% (0.07 4.75 52.89) = 1.059% kept QB LYS+ 118 - HB2 TYR 5 57.84 +/-16.44 0.788% * 0.1893% (0.58 0.02 0.02) = 0.005% QD LYS+ 99 - HB2 TYR 5 22.84 +/- 6.66 0.569% * 0.1712% (0.52 0.02 0.02) = 0.003% HG2 LYS+ 34 - HB2 TYR 5 11.30 +/- 0.73 1.145% * 0.0769% (0.23 0.02 0.02) = 0.003% HD3 LYS+ 34 - HB2 TYR 5 12.56 +/- 1.31 0.904% * 0.0633% (0.19 0.02 0.02) = 0.002% HB3 LYS+ 58 - HB2 TYR 5 10.56 +/- 1.01 1.630% * 0.0299% (0.09 0.02 0.02) = 0.002% HB2 ARG+ 47 - HB2 TYR 5 16.38 +/- 1.59 0.390% * 0.1161% (0.35 0.02 0.02) = 0.002% QD LYS+ 99 - HB2 ASP- 6 23.43 +/- 7.78 1.532% * 0.0184% (0.06 0.02 0.02) = 0.001% QD LYS+ 92 - HB2 TYR 5 22.33 +/- 4.05 0.184% * 0.1489% (0.45 0.02 0.02) = 0.001% QD LYS+ 119 - HB2 TYR 5 61.95 +/-15.62 0.143% * 0.1778% (0.54 0.02 0.02) = 0.001% HD3 LYS+ 33 - HB2 TYR 5 16.60 +/- 2.01 0.403% * 0.0406% (0.12 0.02 0.02) = 0.001% QD LYS+ 120 - HB2 TYR 5 65.64 +/-16.08 0.098% * 0.1567% (0.48 0.02 0.02) = 0.001% HG2 LYS+ 34 - HB2 ASP- 6 12.54 +/- 0.85 0.885% * 0.0083% (0.03 0.02 0.02) = 0.000% HB VAL 73 - HB2 ASP- 6 10.54 +/- 0.90 1.417% * 0.0039% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 ASP- 6 13.53 +/- 1.63 0.750% * 0.0068% (0.02 0.02 0.02) = 0.000% QB LYS+ 118 - HB2 ASP- 6 58.62 +/-16.11 0.220% * 0.0203% (0.06 0.02 0.02) = 0.000% HB2 ARG+ 47 - HB2 ASP- 6 19.14 +/- 1.31 0.249% * 0.0125% (0.04 0.02 0.02) = 0.000% QD LYS+ 92 - HB2 ASP- 6 23.87 +/- 4.37 0.163% * 0.0160% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 ASP- 6 14.59 +/- 0.87 0.586% * 0.0032% (0.01 0.02 0.02) = 0.000% QD LYS+ 119 - HB2 ASP- 6 62.64 +/-15.45 0.070% * 0.0191% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 ASP- 6 19.01 +/- 1.77 0.267% * 0.0044% (0.01 0.02 0.02) = 0.000% QD LYS+ 120 - HB2 ASP- 6 66.39 +/-15.85 0.051% * 0.0168% (0.05 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.256, support = 6.72, residual support = 66.0: T QD2 LEU 7 - HB2 TYR 5 2.37 +/- 0.41 76.232% * 92.2196% (0.26 10.00 6.73 66.18) = 99.315% kept QD2 LEU 7 - HB2 ASP- 6 4.99 +/- 0.89 11.268% * 2.9872% (0.03 1.00 6.03 52.89) = 0.476% kept QG2 ILE 79 - HB2 TYR 5 7.21 +/- 0.53 3.440% * 4.0982% (0.17 1.00 1.31 0.76) = 0.199% kept QD2 LEU 61 - HB2 TYR 5 13.25 +/- 2.11 1.173% * 0.2238% (0.62 1.00 0.02 0.02) = 0.004% QD2 LEU 28 - HB2 TYR 5 10.78 +/- 1.92 2.336% * 0.1092% (0.30 1.00 0.02 0.02) = 0.004% HG LEU 71 - HB2 TYR 5 11.33 +/- 0.94 0.947% * 0.0922% (0.26 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB2 TYR 5 12.56 +/- 0.95 0.601% * 0.1403% (0.39 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HB2 TYR 5 15.93 +/- 1.31 0.319% * 0.0559% (0.16 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HB2 ASP- 6 9.08 +/- 0.82 1.833% * 0.0067% (0.02 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HB2 ASP- 6 16.63 +/- 1.85 0.332% * 0.0241% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ASP- 6 13.60 +/- 0.73 0.487% * 0.0151% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 28 - HB2 ASP- 6 14.31 +/- 1.53 0.540% * 0.0117% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 ASP- 6 16.58 +/- 0.81 0.274% * 0.0099% (0.03 1.00 0.02 0.02) = 0.000% QG2 VAL 84 - HB2 ASP- 6 18.01 +/- 1.19 0.217% * 0.0060% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 3.92, residual support = 129.6: T QE TYR 5 - HA TYR 5 4.46 +/- 0.13 100.000% *100.0000% (0.70 10.00 3.92 129.64) = 100.000% kept Distance limit 4.51 A violated in 0 structures by 0.03 A, kept. Peak 1191 (6.71, 5.41, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 6.04, residual support = 129.6: T QD TYR 5 - HA TYR 5 2.14 +/- 0.22 99.515% * 99.9221% (0.72 10.00 6.04 129.64) = 100.000% kept QD PHE 51 - HA TYR 5 12.93 +/- 0.56 0.485% * 0.0779% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.235, support = 4.89, residual support = 47.8: HN ASP- 75 - HA TYR 5 4.94 +/- 0.42 53.230% * 64.8480% (0.25 5.44 59.41) = 79.684% kept HN TYR 77 - HA TYR 5 5.89 +/- 0.55 33.063% * 21.6874% (0.15 3.14 1.78) = 16.553% kept HN LYS+ 21 - HA TYR 5 8.31 +/- 0.48 12.387% * 13.1244% (0.30 0.91 4.80) = 3.753% kept HE21 GLN 56 - HA TYR 5 18.66 +/- 2.09 1.320% * 0.3402% (0.36 0.02 0.02) = 0.010% Distance limit 4.79 A violated in 0 structures by 0.08 A, kept. Peak 1193 (8.86, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.735, support = 7.16, residual support = 129.6: O HN TYR 5 - HA TYR 5 2.94 +/- 0.01 98.388% * 99.8882% (0.73 10.0 7.16 129.64) = 99.999% kept HN MET 18 - HA TYR 5 13.24 +/- 0.79 1.116% * 0.0896% (0.66 1.0 0.02 0.02) = 0.001% HN THR 62 - HA TYR 5 17.93 +/- 1.84 0.496% * 0.0222% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.708, support = 7.54, residual support = 49.3: O HN ASP- 6 - HA TYR 5 2.25 +/- 0.04 84.091% * 79.4685% (0.71 10.0 7.65 50.93) = 95.488% kept HN GLY 76 - HA TYR 5 4.32 +/- 0.71 15.439% * 20.4499% (0.68 1.0 5.38 14.75) = 4.512% kept HN HIS 80 - HA TYR 5 12.79 +/- 0.65 0.470% * 0.0816% (0.73 1.0 0.02 0.02) = 0.001% Distance limit 3.09 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 = 0.607, support = 5.57, residual support = 128.9: O T QD TYR 5 - HB2 TYR 5 2.71 +/- 0.08 89.749% * 89.6583% (0.61 10.0 10.00 5.58 129.64) = 99.049% kept T QD TYR 5 - HB2 ASP- 6 6.33 +/- 0.61 7.916% * 9.6352% (0.07 1.0 10.00 4.90 50.93) = 0.939% kept T QD PHE 51 - HB2 TYR 5 10.90 +/- 0.64 1.447% * 0.6990% (0.48 1.0 10.00 0.02 0.02) = 0.012% QD PHE 51 - HB2 ASP- 6 12.95 +/- 1.09 0.888% * 0.0075% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.623, support = 6.28, residual support = 129.4: O HN TYR 5 - HB2 TYR 5 3.51 +/- 0.28 79.054% * 97.7948% (0.62 10.0 6.29 129.64) = 99.641% kept HN TYR 5 - HB2 ASP- 6 6.57 +/- 0.51 13.255% * 2.0840% (0.07 1.0 3.97 50.93) = 0.356% kept HN MET 18 - HB2 TYR 5 12.00 +/- 0.81 2.158% * 0.0877% (0.56 1.0 0.02 0.02) = 0.002% HN MET 18 - HB2 ASP- 6 10.58 +/- 1.71 4.086% * 0.0094% (0.06 1.0 0.02 0.02) = 0.000% HN THR 62 - HB2 TYR 5 15.89 +/- 2.09 0.995% * 0.0218% (0.14 1.0 0.02 0.02) = 0.000% HN THR 62 - HB2 ASP- 6 20.07 +/- 1.70 0.451% * 0.0023% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.489, support = 6.94, residual support = 43.8: HN ASP- 6 - HB2 TYR 5 3.30 +/- 0.37 26.409% * 55.1723% (0.62 1.0 8.53 50.93) = 58.062% kept O HN ASP- 6 - HB2 ASP- 6 2.79 +/- 0.56 39.768% * 13.9050% (0.07 10.0 5.48 50.89) = 22.036% kept HN GLY 76 - HB2 TYR 5 3.84 +/- 0.54 17.958% * 24.8399% (0.62 1.0 3.84 14.75) = 17.776% kept HN GLY 76 - HB2 ASP- 6 4.23 +/- 0.86 14.649% * 3.5032% (0.07 1.0 5.04 17.16) = 2.045% kept HN HIS 80 - HB2 TYR 5 10.56 +/- 0.72 0.787% * 2.5671% (0.56 1.0 0.44 0.02) = 0.080% HN HIS 80 - HB2 ASP- 6 12.95 +/- 0.78 0.430% * 0.0125% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.796, support = 4.97, residual support = 129.0: O T QD TYR 5 - HB3 TYR 5 2.37 +/- 0.12 93.569% * 85.5164% (0.80 10.0 10.00 4.97 129.64) = 99.165% kept T QD TYR 5 - HB3 ASP- 6 6.46 +/- 0.54 4.865% * 13.7099% (0.13 1.0 10.00 5.03 50.93) = 0.827% kept T QD PHE 51 - HB3 TYR 5 11.30 +/- 0.68 0.902% * 0.6667% (0.62 1.0 10.00 0.02 0.02) = 0.007% T QD PHE 51 - HB3 ASP- 6 12.74 +/- 0.94 0.664% * 0.1069% (0.10 1.0 10.00 0.02 0.02) = 0.001% Distance limit 3.98 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 = 0.816, support = 5.97, residual support = 129.5: O HN TYR 5 - HB3 TYR 5 2.43 +/- 0.27 91.637% * 96.7931% (0.82 10.0 5.97 129.64) = 99.823% kept HN TYR 5 - HB3 ASP- 6 6.73 +/- 0.36 5.071% * 3.0812% (0.13 1.0 3.97 50.93) = 0.176% kept HN MET 18 - HB3 TYR 5 12.23 +/- 0.66 0.792% * 0.0868% (0.73 1.0 0.02 0.02) = 0.001% HN MET 18 - HB3 ASP- 6 10.27 +/- 1.19 1.498% * 0.0139% (0.12 1.0 0.02 0.02) = 0.000% HN THR 62 - HB3 TYR 5 15.06 +/- 1.70 0.752% * 0.0215% (0.18 1.0 0.02 0.02) = 0.000% HN THR 62 - HB3 ASP- 6 20.08 +/- 1.66 0.250% * 0.0035% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.373, support = 6.5, residual support = 46.4: O HN ASP- 6 - HB3 ASP- 6 2.93 +/- 0.51 48.635% * 22.0111% (0.10 10.0 5.74 50.89) = 44.834% kept HN ASP- 6 - HB3 TYR 5 4.17 +/- 0.18 18.413% * 54.8280% (0.65 1.0 7.99 50.93) = 42.281% kept HN GLY 76 - HB3 TYR 5 5.25 +/- 0.52 10.755% * 16.6168% (0.59 1.0 2.67 14.75) = 7.485% kept HN GLY 76 - HB3 ASP- 6 4.16 +/- 0.66 20.262% * 6.3521% (0.10 1.0 6.36 17.16) = 5.390% kept HN HIS 80 - HB3 TYR 5 10.48 +/- 0.83 1.261% * 0.1655% (0.79 1.0 0.02 0.02) = 0.009% HN HIS 80 - HB3 ASP- 6 12.78 +/- 0.54 0.674% * 0.0265% (0.13 1.0 0.02 0.02) = 0.001% Distance limit 3.65 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 = 5.83, residual support = 52.9: O HN LEU 7 - HA ASP- 6 2.29 +/- 0.03 99.134% * 99.9378% (0.73 10.0 5.83 52.89) = 100.000% kept HN SER 27 - HA ASP- 6 12.91 +/- 0.69 0.567% * 0.0311% (0.23 1.0 0.02 0.02) = 0.000% HN VAL 43 - HA ASP- 6 16.84 +/- 1.85 0.299% * 0.0311% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.728, support = 3.4, residual support = 50.5: O T HA ASP- 6 - HB2 ASP- 6 2.76 +/- 0.25 85.115% * 95.0073% (0.73 10.0 10.00 3.42 50.89) = 99.150% kept HA GLU- 19 - HB2 ASP- 6 6.48 +/- 1.73 14.240% * 4.8630% (0.99 1.0 1.00 0.75 0.02) = 0.849% kept HA ILE 48 - HB2 ASP- 6 14.75 +/- 1.18 0.646% * 0.1297% (0.99 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.84 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 = 0.758, support = 5.45, residual support = 48.3: O HN ASP- 6 - HB2 ASP- 6 2.79 +/- 0.56 72.193% * 81.4539% (0.76 10.0 5.48 50.89) = 92.247% kept HN GLY 76 - HB2 ASP- 6 4.23 +/- 0.86 26.790% * 18.4452% (0.69 1.0 5.04 17.16) = 7.752% kept HN HIS 80 - HB2 ASP- 6 12.95 +/- 0.78 1.018% * 0.1008% (0.95 1.0 0.02 0.02) = 0.002% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 1204 (2.61, 2.78, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 3.3, residual support = 50.8: O T HB3 ASP- 6 - HB2 ASP- 6 1.75 +/- 0.00 93.223% * 65.4062% (0.99 10.0 10.00 3.29 50.89) = 98.892% kept T HB3 TYR 5 - HB2 ASP- 6 6.51 +/- 0.33 1.862% * 27.1294% (0.41 1.0 10.00 4.94 50.93) = 0.819% kept HB3 ASP- 75 - HB2 ASP- 6 6.62 +/- 1.12 2.460% * 7.1914% (0.84 1.0 1.00 2.61 13.25) = 0.287% kept QE LYS+ 99 - HB2 ASP- 6 23.49 +/- 8.31 0.898% * 0.0658% (1.00 1.0 1.00 0.02 0.02) = 0.001% QB MET 102 - HB2 ASP- 6 25.07 +/- 9.26 1.086% * 0.0204% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 HIS 80 - HB2 ASP- 6 14.69 +/- 1.03 0.166% * 0.0427% (0.65 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 6 18.19 +/- 1.15 0.087% * 0.0660% (1.00 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 ASP- 6 25.00 +/- 4.99 0.052% * 0.0374% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HB2 ASP- 6 18.25 +/- 0.83 0.084% * 0.0225% (0.34 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB2 ASP- 6 18.96 +/- 1.89 0.082% * 0.0183% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 0.994, support = 3.3, residual support = 50.9: O T HB2 ASP- 6 - HB3 ASP- 6 1.75 +/- 0.00 97.667% * 76.8325% (1.00 10.0 10.00 3.29 50.89) = 99.405% kept T HB2 ASP- 6 - HB3 TYR 5 6.51 +/- 0.33 1.950% * 23.0235% (0.30 1.0 10.00 4.94 50.93) = 0.595% kept QB ASN 88 - HB3 ASP- 6 21.81 +/- 1.65 0.053% * 0.0763% (0.99 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 ASP- 6 17.38 +/- 1.41 0.106% * 0.0345% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 TYR 5 15.38 +/- 1.70 0.161% * 0.0103% (0.13 1.0 1.00 0.02 0.02) = 0.000% QB ASN 88 - HB3 TYR 5 20.75 +/- 1.55 0.062% * 0.0229% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.56 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 = 0.962, support = 3.85, residual support = 50.9: O T HA ASP- 6 - HB3 ASP- 6 2.80 +/- 0.26 72.392% * 76.8321% (1.00 10.0 10.00 3.80 50.89) = 94.614% kept T HA ASP- 6 - HB3 TYR 5 4.96 +/- 0.12 13.727% * 23.0234% (0.30 1.0 10.00 4.73 50.93) = 5.376% kept HA GLU- 19 - HB3 ASP- 6 6.16 +/- 1.03 9.658% * 0.0497% (0.65 1.0 1.00 0.02 0.02) = 0.008% HA GLU- 19 - HB3 TYR 5 9.53 +/- 1.01 2.361% * 0.0149% (0.19 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - HB3 ASP- 6 14.67 +/- 1.24 0.559% * 0.0615% (0.80 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - HB3 TYR 5 11.22 +/- 1.36 1.304% * 0.0184% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.767, support = 5.87, residual support = 47.2: O HN ASP- 6 - HB3 ASP- 6 2.93 +/- 0.51 48.635% * 69.1522% (0.80 10.0 5.74 50.89) = 85.209% kept HN GLY 76 - HB3 ASP- 6 4.16 +/- 0.66 20.262% * 19.9563% (0.73 1.0 6.36 17.16) = 10.245% kept HN ASP- 6 - HB3 TYR 5 4.17 +/- 0.18 18.413% * 8.2752% (0.24 1.0 7.99 50.93) = 3.860% kept HN GLY 76 - HB3 TYR 5 5.25 +/- 0.52 10.755% * 2.5080% (0.22 1.0 2.67 14.75) = 0.683% kept HN HIS 80 - HB3 ASP- 6 12.78 +/- 0.54 0.674% * 0.0833% (0.97 1.0 0.02 0.02) = 0.001% HN HIS 80 - HB3 TYR 5 10.48 +/- 0.83 1.261% * 0.0250% (0.29 1.0 0.02 0.02) = 0.001% Distance limit 3.46 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 = 0.843, support = 4.53, residual support = 59.3: HB3 TYR 5 - HG LEU 7 3.63 +/- 0.51 59.185% * 39.3699% (0.84 4.57 66.18) = 68.605% kept HB3 ASP- 6 - HG LEU 7 5.42 +/- 0.84 20.313% * 43.3828% (0.84 5.04 52.89) = 25.946% kept HB3 ASP- 75 - HG LEU 7 6.75 +/- 0.75 11.167% * 16.4506% (0.99 1.61 3.09) = 5.409% kept HB3 HIS 80 - HG LEU 7 10.52 +/- 0.93 3.170% * 0.2020% (0.98 0.02 0.02) = 0.019% QG MET 18 - HG LEU 7 10.12 +/- 1.28 3.550% * 0.0773% (0.38 0.02 0.02) = 0.008% QE LYS+ 99 - HG LEU 7 21.83 +/- 6.89 1.113% * 0.1650% (0.80 0.02 0.02) = 0.005% QB ASN 29 - HG LEU 7 14.73 +/- 1.38 1.055% * 0.1575% (0.76 0.02 0.02) = 0.005% HB3 ASP- 93 - HG LEU 7 22.01 +/- 4.48 0.447% * 0.1949% (0.95 0.02 0.02) = 0.003% Distance limit 4.53 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 = 4.78, residual support = 66.2: T HB2 TYR 5 - HG LEU 7 3.10 +/- 0.51 93.913% * 99.9316% (1.00 10.00 4.78 66.18) = 99.998% kept HB3 PHE 51 - HG LEU 7 9.66 +/- 0.95 5.084% * 0.0198% (0.20 1.00 0.02 0.02) = 0.001% HG2 GLU- 36 - HG LEU 7 15.17 +/- 1.59 1.003% * 0.0486% (0.49 1.00 0.02 0.02) = 0.001% Distance limit 4.20 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 = 0.941, support = 5.54, residual support = 65.0: HB3 TYR 5 - QD1 LEU 7 2.43 +/- 0.38 52.183% * 55.8529% (0.98 1.00 5.65 66.18) = 92.274% kept HB3 ASP- 6 - QD1 LEU 7 5.66 +/- 0.54 4.362% * 35.6247% (0.61 1.00 5.83 52.89) = 4.920% kept HB3 TYR 5 - QD1 LEU 68 3.57 +/- 1.18 28.658% * 2.5787% (0.15 1.00 1.71 54.44) = 2.340% kept HB3 ASP- 75 - QD1 LEU 7 6.52 +/- 0.82 3.151% * 3.7760% (0.87 1.00 0.43 3.09) = 0.377% kept T QG MET 18 - QD1 LEU 7 8.30 +/- 0.98 1.688% * 1.2228% (0.61 10.00 0.02 0.02) = 0.065% HB3 HIS 80 - QD1 LEU 7 8.46 +/- 0.63 1.592% * 0.1976% (0.98 1.00 0.02 0.02) = 0.010% T QG MET 18 - QD1 LEU 68 11.02 +/- 1.29 0.733% * 0.1864% (0.09 10.00 0.02 0.02) = 0.004% QB ASN 29 - QD1 LEU 7 10.83 +/- 1.26 0.802% * 0.1061% (0.53 1.00 0.02 0.02) = 0.003% HB3 ASP- 93 - QD1 LEU 7 17.50 +/- 3.81 0.328% * 0.2012% (1.00 1.00 0.02 0.02) = 0.002% QE LYS+ 99 - QD1 LEU 7 17.53 +/- 5.30 0.431% * 0.1141% (0.57 1.00 0.02 0.02) = 0.002% HB3 ASP- 75 - QD1 LEU 68 8.14 +/- 0.93 1.671% * 0.0267% (0.13 1.00 0.02 0.02) = 0.001% HB3 ASP- 6 - QD1 LEU 68 8.56 +/- 1.18 1.478% * 0.0186% (0.09 1.00 0.02 0.02) = 0.001% QB ASN 29 - QD1 LEU 68 8.56 +/- 1.25 1.657% * 0.0162% (0.08 1.00 0.02 0.02) = 0.001% HB3 HIS 80 - QD1 LEU 68 11.19 +/- 1.18 0.661% * 0.0301% (0.15 1.00 0.02 0.02) = 0.001% HB3 ASP- 93 - QD1 LEU 68 17.93 +/- 4.50 0.364% * 0.0307% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - QD1 LEU 68 17.50 +/- 5.55 0.242% * 0.0174% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.871, support = 6.8, residual support = 65.8: HB2 TYR 5 - QD1 LEU 7 2.75 +/- 0.61 62.604% * 83.8483% (0.90 1.00 6.90 66.18) = 96.616% kept HB2 ASP- 6 - QD1 LEU 7 5.75 +/- 0.60 7.937% * 11.8511% (0.15 1.00 5.67 52.89) = 1.731% kept HB2 TYR 5 - QD1 LEU 68 4.79 +/- 1.28 22.722% * 3.9358% (0.14 1.00 2.12 54.44) = 1.646% kept HG2 GLU- 36 - QD1 LEU 7 11.39 +/- 1.43 1.129% * 0.2071% (0.76 1.00 0.02 0.02) = 0.004% HG2 GLU- 36 - QD1 LEU 68 10.81 +/- 1.69 1.390% * 0.0316% (0.12 1.00 0.02 0.02) = 0.001% T QB ASN 88 - QD1 LEU 68 16.43 +/- 1.52 0.423% * 0.0723% (0.03 10.00 0.02 0.02) = 0.001% QB ASN 88 - QD1 LEU 7 15.10 +/- 1.35 0.558% * 0.0475% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASP- 6 - QD1 LEU 68 8.54 +/- 1.29 3.237% * 0.0064% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.911, support = 5.82, residual support = 58.5: HB3 TYR 5 - QD2 LEU 7 3.02 +/- 0.73 54.283% * 49.5017% (0.98 6.13 66.18) = 75.467% kept HB3 ASP- 6 - QD2 LEU 7 4.93 +/- 1.00 18.409% * 30.3296% (0.61 6.07 52.89) = 15.681% kept HB3 ASP- 75 - QD2 LEU 7 5.19 +/- 0.68 16.043% * 19.5631% (0.87 2.74 3.09) = 8.815% kept HB3 HIS 80 - QD2 LEU 7 8.67 +/- 0.90 3.263% * 0.1614% (0.98 0.02 0.02) = 0.015% QE LYS+ 99 - QD2 LEU 7 18.12 +/- 5.57 3.527% * 0.0932% (0.57 0.02 0.02) = 0.009% QG MET 18 - QD2 LEU 7 9.01 +/- 1.14 2.797% * 0.0999% (0.61 0.02 0.02) = 0.008% QB ASN 29 - QD2 LEU 7 12.44 +/- 1.49 1.200% * 0.0867% (0.53 0.02 0.02) = 0.003% HB3 ASP- 93 - QD2 LEU 7 18.44 +/- 4.06 0.477% * 0.1643% (1.00 0.02 0.02) = 0.002% Distance limit 3.68 A violated in 0 structures by 0.01 A, kept. Peak 1214 (2.74, 0.79, 25.04 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.73, residual support = 66.2: T HB2 TYR 5 - QD2 LEU 7 2.37 +/- 0.41 94.223% * 99.9316% (1.00 10.00 6.73 66.18) = 99.999% kept HB3 PHE 51 - QD2 LEU 7 7.44 +/- 1.06 5.154% * 0.0198% (0.20 1.00 0.02 0.02) = 0.001% HG2 GLU- 36 - QD2 LEU 7 13.26 +/- 1.48 0.623% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.945, support = 3.13, residual support = 35.9: T QB TYR 77 - QD2 LEU 7 2.45 +/- 0.95 71.824% * 97.3976% (0.95 10.00 3.14 36.09) = 99.596% kept HA ARG+ 74 - QD2 LEU 7 4.68 +/- 0.80 17.289% * 0.9117% (0.38 1.00 0.47 0.02) = 0.224% kept HD2 ARG+ 74 - QD2 LEU 7 6.41 +/- 0.79 7.699% * 1.6082% (0.98 1.00 0.32 0.02) = 0.176% kept HB2 HIS 80 - QD2 LEU 7 8.61 +/- 0.89 3.188% * 0.0824% (0.80 1.00 0.02 0.02) = 0.004% Distance limit 3.47 A violated in 0 structures by 0.10 A, kept. Peak 1216 (4.33, 0.79, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.963, support = 2.48, residual support = 3.09: HA ASP- 75 - QD2 LEU 7 2.94 +/- 0.62 73.223% * 95.9507% (0.97 2.48 3.09) = 99.817% kept HA LYS+ 69 - QD2 LEU 7 7.36 +/- 1.03 7.534% * 0.7180% (0.90 0.02 0.02) = 0.077% HA ASP- 55 - QD2 LEU 7 9.57 +/- 1.51 4.073% * 0.6410% (0.80 0.02 0.02) = 0.037% HA ASN 29 - QD2 LEU 7 12.68 +/- 1.88 2.106% * 0.6118% (0.76 0.02 0.02) = 0.018% HA LYS+ 66 - QD2 LEU 7 12.61 +/- 1.33 1.842% * 0.6687% (0.84 0.02 0.02) = 0.017% HB2 SER 67 - QD2 LEU 7 9.73 +/- 1.37 7.675% * 0.1402% (0.18 0.02 0.02) = 0.015% HA ALA 65 - QD2 LEU 7 13.62 +/- 1.72 1.757% * 0.3005% (0.38 0.02 0.02) = 0.007% HA VAL 82 - QD2 LEU 7 12.97 +/- 0.73 1.272% * 0.3005% (0.38 0.02 0.02) = 0.005% HA SER 95 - QD2 LEU 7 18.79 +/- 4.11 0.518% * 0.6687% (0.84 0.02 0.02) = 0.005% Distance limit 4.07 A violated in 0 structures by 0.01 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 8.99 +/- 1.11 52.412% * 86.7736% (0.38 0.02 0.02) = 87.843% kept HA GLU- 60 - QD1 LEU 68 9.37 +/- 1.54 47.588% * 13.2264% (0.06 0.02 0.02) = 12.157% kept Distance limit 4.44 A violated in 19 structures by 3.62 A, eliminated. Peak unassigned. Peak 1218 (5.16, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.19, residual support = 190.4: T HA LEU 7 - QD1 LEU 7 3.85 +/- 0.17 74.007% * 99.7869% (0.99 10.00 6.19 190.43) = 99.967% kept T HA LEU 7 - QD1 LEU 68 7.66 +/- 1.50 12.486% * 0.1521% (0.15 10.00 0.02 0.02) = 0.026% HA PHE 51 - QD1 LEU 7 8.42 +/- 1.04 9.145% * 0.0530% (0.53 1.00 0.02 0.02) = 0.007% HA PHE 51 - QD1 LEU 68 10.78 +/- 1.59 4.363% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.22 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 9.62 +/- 1.52 100.000% *100.0000% (0.38 0.02 0.02) = 100.000% kept Distance limit 4.17 A violated in 20 structures by 5.46 A, eliminated. Peak unassigned. Peak 1220 (5.16, 1.66, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.13, residual support = 190.4: O T HA LEU 7 - HG LEU 7 3.15 +/- 0.40 95.710% * 99.9469% (0.99 10.0 10.00 6.13 190.43) = 99.998% kept HA PHE 51 - HG LEU 7 10.04 +/- 0.95 4.290% * 0.0531% (0.53 1.0 1.00 0.02 0.02) = 0.002% Distance limit 4.62 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 = 0.369, support = 3.83, residual support = 50.4: HA ASP- 6 - HB2 LEU 7 5.19 +/- 0.21 46.864% * 94.0014% (0.38 3.99 52.89) = 95.268% kept HA GLU- 19 - HB2 LEU 7 5.80 +/- 0.93 37.306% * 5.7671% (0.12 0.75 0.02) = 4.653% kept HA ILE 48 - HB2 LEU 7 8.15 +/- 1.22 15.831% * 0.2315% (0.19 0.02 0.02) = 0.079% Distance limit 4.66 A violated in 0 structures by 0.17 A, kept. Peak 1222 (6.50, 1.65, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.497, support = 2.46, residual support = 63.9: T QE TYR 22 - HB2 LEU 7 3.90 +/- 0.60 100.000% *100.0000% (0.50 10.00 2.46 63.88) = 100.000% kept Distance limit 4.93 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 = 0.409, support = 4.6, residual support = 61.2: QD TYR 22 - HB2 LEU 7 3.04 +/- 0.44 79.048% * 67.9196% (0.42 4.80 63.88) = 90.227% kept QD TYR 77 - HB2 LEU 7 6.31 +/- 1.12 18.339% * 31.6921% (0.34 2.72 36.09) = 9.768% kept HD22 ASN 88 - HB2 LEU 7 17.19 +/- 1.94 0.554% * 0.3129% (0.46 0.02 0.02) = 0.003% HN GLY 59 - HB2 LEU 7 10.86 +/- 0.89 2.059% * 0.0755% (0.11 0.02 0.02) = 0.003% Distance limit 4.70 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 = 5.63, residual support = 49.8: HN GLU- 8 - HB3 LEU 7 2.70 +/- 0.29 95.575% * 98.5798% (0.48 5.63 49.77) = 99.990% kept HN GLY 25 - HB3 LEU 7 11.69 +/- 0.91 1.712% * 0.2491% (0.34 0.02 0.02) = 0.005% HN LEU 71 - HB3 LEU 7 11.85 +/- 0.87 1.265% * 0.1491% (0.20 0.02 0.02) = 0.002% HN THR 2 - HB3 LEU 7 18.01 +/- 0.28 0.359% * 0.3253% (0.45 0.02 0.02) = 0.001% HN THR 106 - HB3 LEU 7 31.99 +/-11.09 0.469% * 0.2346% (0.32 0.02 0.02) = 0.001% HN TYR 100 - HB3 LEU 7 23.67 +/- 6.68 0.575% * 0.1120% (0.15 0.02 0.02) = 0.001% HN LYS+ 119 - HB3 LEU 7 65.63 +/-16.81 0.047% * 0.3500% (0.48 0.02 0.02) = 0.000% Distance limit 3.99 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 = 7.27, residual support = 190.4: HN LEU 7 - HG LEU 7 3.09 +/- 0.71 98.761% * 99.7827% (0.97 7.27 190.43) = 99.997% kept HN VAL 43 - HG LEU 7 16.42 +/- 1.78 1.239% * 0.2173% (0.76 0.02 0.02) = 0.003% Distance limit 4.24 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 = 7.24, residual support = 190.4: O HN LEU 7 - HB3 LEU 7 3.83 +/- 0.06 98.040% * 99.9209% (0.48 10.0 7.24 190.43) = 99.998% kept HN VAL 43 - HB3 LEU 7 15.57 +/- 2.05 1.960% * 0.0791% (0.38 1.0 0.02 0.02) = 0.002% Distance limit 4.20 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 = 49.8: HN GLU- 8 - HB2 LEU 7 3.09 +/- 0.42 92.916% * 98.4959% (0.48 5.31 49.77) = 99.983% kept HN GLY 25 - HB2 LEU 7 10.79 +/- 0.93 3.065% * 0.2639% (0.34 0.02 0.02) = 0.009% HN LEU 71 - HB2 LEU 7 11.57 +/- 0.72 2.016% * 0.1579% (0.20 0.02 0.02) = 0.003% HN THR 2 - HB2 LEU 7 17.40 +/- 0.44 0.639% * 0.3445% (0.45 0.02 0.02) = 0.002% HN TYR 100 - HB2 LEU 7 23.15 +/- 6.44 0.882% * 0.1186% (0.15 0.02 0.02) = 0.001% HN THR 106 - HB2 LEU 7 31.51 +/-10.58 0.369% * 0.2485% (0.32 0.02 0.02) = 0.001% HN LYS+ 119 - HB2 LEU 7 65.30 +/-16.55 0.115% * 0.3707% (0.48 0.02 0.02) = 0.000% Distance limit 4.12 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 = 7.9, residual support = 190.4: O HN LEU 7 - HB2 LEU 7 3.04 +/- 0.19 98.745% * 99.9209% (0.48 10.0 7.90 190.43) = 99.999% kept HN VAL 43 - HB2 LEU 7 14.23 +/- 1.92 1.255% * 0.0791% (0.38 1.0 0.02 0.02) = 0.001% Distance limit 3.79 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 = 7.5, residual support = 190.4: O HN LEU 7 - HA LEU 7 2.93 +/- 0.02 99.287% * 99.8896% (0.84 10.0 7.50 190.43) = 99.999% kept HN VAL 43 - HA LEU 7 16.41 +/- 2.02 0.713% * 0.1104% (0.92 1.0 0.02 0.02) = 0.001% Distance limit 4.06 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 = 5.7, residual support = 49.8: O HN GLU- 8 - HA LEU 7 2.53 +/- 0.16 96.487% * 99.5959% (0.97 10.0 5.70 49.77) = 99.998% kept HN GLY 25 - HA LEU 7 12.49 +/- 0.72 0.846% * 0.0709% (0.69 1.0 0.02 0.02) = 0.001% HN THR 106 - HA LEU 7 32.53 +/-11.34 0.746% * 0.0668% (0.65 1.0 0.02 0.02) = 0.001% HN TYR 100 - HA LEU 7 24.27 +/- 7.37 0.911% * 0.0319% (0.31 1.0 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 7 13.58 +/- 0.81 0.679% * 0.0424% (0.41 1.0 0.02 0.02) = 0.000% HN THR 2 - HA LEU 7 18.06 +/- 0.18 0.271% * 0.0926% (0.90 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 7 65.99 +/-17.10 0.059% * 0.0996% (0.97 1.0 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.958, support = 5.86, residual support = 39.5: HN GLY 76 - HA LEU 7 4.34 +/- 0.57 56.488% * 50.2520% (0.95 5.97 31.53) = 62.387% kept HN ASP- 6 - HA LEU 7 5.16 +/- 0.15 34.491% * 49.5737% (0.98 5.69 52.89) = 37.579% kept HN HIS 80 - HA LEU 7 8.32 +/- 0.57 9.020% * 0.1743% (0.98 0.02 0.02) = 0.035% Distance limit 4.25 A violated in 0 structures by 0.11 A, kept. Peak 1232 (6.71, 0.79, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.49, residual support = 66.1: QD TYR 5 - QD2 LEU 7 3.73 +/- 0.33 84.785% * 99.7454% (0.92 5.49 66.18) = 99.954% kept QD PHE 51 - QD2 LEU 7 7.17 +/- 0.99 15.215% * 0.2546% (0.65 0.02 0.02) = 0.046% Distance limit 4.25 A violated in 0 structures by 0.01 A, kept. Peak 1233 (6.92, 0.79, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 4.19, residual support = 46.1: QD TYR 77 - QD2 LEU 7 3.52 +/- 0.80 57.505% * 53.4174% (0.69 4.68 36.09) = 63.779% kept QD TYR 22 - QD2 LEU 7 4.23 +/- 0.52 37.747% * 46.2020% (0.84 3.33 63.88) = 36.210% kept HN GLY 59 - QD2 LEU 7 8.92 +/- 1.17 4.088% * 0.0740% (0.22 0.02 0.02) = 0.006% HD22 ASN 88 - QD2 LEU 7 16.59 +/- 1.74 0.661% * 0.3067% (0.92 0.02 0.02) = 0.004% Distance limit 4.24 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 = 0.951, support = 8.24, residual support = 33.2: HN TYR 77 - QD2 LEU 7 2.48 +/- 0.69 79.155% * 71.6947% (0.95 8.72 36.09) = 91.213% kept HN ASP- 75 - QD2 LEU 7 4.30 +/- 0.55 19.463% * 28.0782% (1.00 3.23 3.09) = 8.783% kept HE21 GLN 56 - QD2 LEU 7 12.33 +/- 1.78 1.010% * 0.1678% (0.97 0.02 0.02) = 0.003% HD21 ASN 88 - QD2 LEU 7 17.14 +/- 1.52 0.372% * 0.0593% (0.34 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.03 A, kept. Peak 1235 (8.12, 0.79, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 5.48, residual support = 49.7: HN GLU- 8 - QD2 LEU 7 4.30 +/- 0.29 67.288% * 98.6966% (1.00 5.48 49.77) = 99.894% kept HN GLY 25 - QD2 LEU 7 8.20 +/- 0.92 13.907% * 0.3129% (0.87 0.02 0.02) = 0.065% HN LEU 71 - QD2 LEU 7 8.62 +/- 1.06 9.677% * 0.0899% (0.25 0.02 0.02) = 0.013% HN THR 2 - QD2 LEU 7 13.06 +/- 0.58 2.596% * 0.2619% (0.73 0.02 0.02) = 0.010% HN TYR 100 - QD2 LEU 7 20.65 +/- 5.61 2.930% * 0.1756% (0.49 0.02 0.02) = 0.008% HN THR 106 - QD2 LEU 7 27.21 +/- 9.39 3.046% * 0.1617% (0.45 0.02 0.02) = 0.007% HN LYS+ 119 - QD2 LEU 7 55.01 +/-14.58 0.556% * 0.3013% (0.84 0.02 0.02) = 0.003% Distance limit 3.79 A violated in 0 structures by 0.51 A, kept. Peak 1236 (9.24, 0.79, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.791, support = 8.93, residual support = 39.7: HN GLY 76 - QD2 LEU 7 2.85 +/- 0.72 56.476% * 48.9920% (0.76 9.11 31.53) = 61.442% kept HN ASP- 6 - QD2 LEU 7 3.63 +/- 0.92 34.107% * 50.8700% (0.84 8.65 52.89) = 38.529% kept HN HIS 80 - QD2 LEU 7 6.82 +/- 0.86 9.417% * 0.1380% (0.98 0.02 0.02) = 0.029% Distance limit 3.64 A violated in 0 structures by 0.01 A, kept. Peak 1237 (8.92, 0.79, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 8.03, residual support = 190.4: HN LEU 7 - QD2 LEU 7 3.48 +/- 0.81 98.117% * 99.8030% (0.97 8.03 190.43) = 99.996% kept HN VAL 43 - QD2 LEU 7 14.24 +/- 1.68 1.883% * 0.1970% (0.76 0.02 0.02) = 0.004% Distance limit 4.20 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 = 7.24, residual support = 190.4: HN LEU 7 - QD1 LEU 7 2.94 +/- 0.75 80.550% * 99.7066% (0.97 7.24 190.43) = 99.985% kept HN LEU 7 - QD1 LEU 68 6.23 +/- 1.47 15.358% * 0.0420% (0.15 0.02 0.02) = 0.008% HN VAL 43 - QD1 LEU 7 12.43 +/- 1.43 2.148% * 0.2181% (0.76 0.02 0.02) = 0.006% HN VAL 43 - QD1 LEU 68 12.39 +/- 1.12 1.944% * 0.0332% (0.12 0.02 0.02) = 0.001% Distance limit 4.17 A violated in 0 structures by 0.02 A, kept. Peak 1240 (6.92, 0.87, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.824, support = 9.16, residual support = 62.6: QD TYR 22 - QD1 LEU 7 1.89 +/- 0.32 69.059% * 81.9696% (0.84 9.38 63.88) = 96.876% kept QD TYR 77 - QD1 LEU 7 4.91 +/- 0.96 8.022% * 14.2192% (0.69 1.98 36.09) = 1.952% kept QD TYR 22 - QD1 LEU 68 3.67 +/- 1.37 19.463% * 3.5131% (0.13 2.64 4.02) = 1.170% kept HN GLY 59 - QD1 LEU 7 8.92 +/- 1.15 0.822% * 0.0466% (0.22 0.02 0.02) = 0.001% HD22 ASN 88 - QD1 LEU 7 15.51 +/- 1.65 0.187% * 0.1932% (0.92 0.02 0.02) = 0.001% QD TYR 77 - QD1 LEU 68 7.19 +/- 1.08 1.472% * 0.0219% (0.10 0.02 0.02) = 0.001% HN GLY 59 - QD1 LEU 68 9.96 +/- 1.93 0.850% * 0.0071% (0.03 0.02 0.02) = 0.000% HD22 ASN 88 - QD1 LEU 68 16.93 +/- 1.81 0.125% * 0.0294% (0.14 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.851, support = 5.85, residual support = 64.1: T QD TYR 5 - QD1 LEU 7 3.55 +/- 0.32 39.117% * 86.6984% (1.00 10.00 5.65 66.18) = 82.476% kept T QD TYR 5 - QD1 LEU 68 3.12 +/- 0.84 54.499% * 13.2149% (0.15 10.00 6.76 54.44) = 17.515% kept QD PHE 51 - QD1 LEU 7 7.61 +/- 0.78 4.550% * 0.0752% (0.87 1.00 0.02 0.02) = 0.008% QD PHE 51 - QD1 LEU 68 10.13 +/- 1.24 1.835% * 0.0115% (0.13 1.00 0.02 0.02) = 0.001% Distance limit 4.07 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 = 0.229, support = 3.09, residual support = 63.7: T QE TYR 5 - QD1 LEU 7 5.41 +/- 0.32 36.426% * 86.7736% (0.28 10.00 2.34 66.18) = 78.987% kept T QE TYR 5 - QD1 LEU 68 4.36 +/- 0.61 63.574% * 13.2264% (0.04 10.00 5.93 54.44) = 21.013% kept Distance limit 4.46 A violated in 0 structures by 0.04 A, kept. Peak 1243 (8.12, 0.87, 26.34 ppm): 14 chemical-shift based assignments, quality = 0.762, support = 6.31, residual support = 43.9: HN GLU- 8 - QD1 LEU 7 4.54 +/- 0.22 24.738% * 78.0493% (0.99 5.63 49.77) = 73.292% kept HN GLY 25 - QD1 LEU 68 3.75 +/- 0.53 41.304% * 16.1395% (0.14 8.43 28.14) = 25.305% kept HN LEU 71 - QD1 LEU 68 6.21 +/- 0.33 9.294% * 2.5867% (0.03 5.45 36.91) = 0.913% kept HN LEU 71 - QD1 LEU 7 8.03 +/- 0.63 4.662% * 2.1487% (0.22 0.69 0.02) = 0.380% kept HN GLY 25 - QD1 LEU 7 7.05 +/- 0.83 8.571% * 0.2511% (0.90 0.02 0.02) = 0.082% HN THR 2 - QD1 LEU 7 12.59 +/- 0.48 1.152% * 0.1923% (0.69 0.02 0.02) = 0.008% HN GLU- 8 - QD1 LEU 68 8.40 +/- 1.63 5.173% * 0.0423% (0.15 0.02 0.02) = 0.008% HN TYR 100 - QD1 LEU 7 19.85 +/- 5.18 0.734% * 0.1473% (0.53 0.02 0.02) = 0.004% HN THR 106 - QD1 LEU 7 26.49 +/- 8.86 0.697% * 0.1151% (0.41 0.02 0.02) = 0.003% HN THR 2 - QD1 LEU 68 10.04 +/- 0.89 2.320% * 0.0293% (0.10 0.02 0.02) = 0.003% HN LYS+ 119 - QD1 LEU 7 54.52 +/-14.05 0.189% * 0.2242% (0.80 0.02 0.02) = 0.002% HN TYR 100 - QD1 LEU 68 19.84 +/- 5.21 0.439% * 0.0225% (0.08 0.02 0.02) = 0.000% HN THR 106 - QD1 LEU 68 26.19 +/- 8.19 0.503% * 0.0175% (0.06 0.02 0.02) = 0.000% HN LYS+ 119 - QD1 LEU 68 54.41 +/-13.97 0.223% * 0.0342% (0.12 0.02 0.02) = 0.000% Distance limit 4.51 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 = 0.335, support = 2.58, residual support = 8.79: HN GLY 72 - QD1 LEU 68 6.35 +/- 0.66 19.320% * 34.1431% (0.13 3.97 12.96) = 39.989% kept HN GLY 72 - QD1 LEU 7 7.33 +/- 0.54 11.173% * 43.4749% (0.84 0.77 0.41) = 29.449% kept HN VAL 73 - QD1 LEU 68 5.59 +/- 0.52 26.586% * 9.3113% (0.03 4.57 23.22) = 15.008% kept HN VAL 73 - QD1 LEU 7 5.70 +/- 0.72 25.495% * 8.1294% (0.20 0.61 0.02) = 12.565% kept HN LYS+ 33 - QD1 LEU 68 7.92 +/- 1.31 11.394% * 3.6363% (0.15 0.37 0.02) = 2.512% kept HN LYS+ 33 - QD1 LEU 7 9.58 +/- 1.45 6.032% * 1.3050% (0.97 0.02 0.02) = 0.477% kept Distance limit 4.84 A violated in 0 structures by 0.08 A, kept. Peak 1245 (5.53, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.698, support = 5.3, residual support = 106.8: O T HA ILE 9 - HG12 ILE 9 3.35 +/- 0.44 100.000% *100.0000% (0.70 10.0 10.00 5.30 106.78) = 100.000% kept Distance limit 4.27 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 = 0.416, support = 5.41, residual support = 165.3: O T HA ILE 79 - QG2 ILE 79 2.59 +/- 0.24 50.300% * 21.3859% (0.24 10.0 10.00 6.89 241.44) = 61.296% kept T HA ILE 79 - QG2 ILE 9 6.41 +/- 1.71 7.486% * 68.9036% (0.78 1.0 10.00 2.98 42.95) = 29.393% kept HA THR 10 - QG2 ILE 9 4.32 +/- 0.82 16.763% * 7.7218% (0.49 1.0 1.00 3.55 51.84) = 7.376% kept HA THR 10 - QG2 ILE 79 5.05 +/- 1.56 18.955% * 1.7810% (0.15 1.0 1.00 2.64 44.68) = 1.924% kept HA ASP- 83 - QG2 ILE 9 9.35 +/- 1.76 1.693% * 0.0689% (0.78 1.0 1.00 0.02 0.02) = 0.007% HA ASP- 83 - QG2 ILE 79 9.42 +/- 0.61 1.182% * 0.0214% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 54 - QG2 ILE 9 15.80 +/- 2.67 0.305% * 0.0762% (0.86 1.0 1.00 0.02 0.02) = 0.001% HA ASN 12 - QG2 ILE 9 8.76 +/- 1.11 1.722% * 0.0135% (0.15 1.0 1.00 0.02 0.29) = 0.001% HA ASP- 54 - QG2 ILE 79 13.37 +/- 0.91 0.373% * 0.0236% (0.27 1.0 1.00 0.02 0.02) = 0.001% HA ASN 12 - QG2 ILE 79 9.20 +/- 0.81 1.221% * 0.0042% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.163, support = 2.35, residual support = 9.97: T HA ALA 81 - QG2 ILE 79 4.45 +/- 0.33 34.262% * 27.1563% (0.07 10.00 2.42 14.08) = 37.007% kept T HA ALA 81 - QG2 ILE 9 6.33 +/- 1.52 17.181% * 53.6721% (0.22 10.00 1.23 5.75) = 36.679% kept HA LEU 50 - QG2 ILE 79 4.19 +/- 0.86 38.482% * 16.4900% (0.21 1.00 3.96 10.51) = 25.239% kept T HA LEU 50 - QG2 ILE 9 8.09 +/- 1.99 10.075% * 2.6816% (0.66 10.00 0.02 0.02) = 1.075% kept Distance limit 4.39 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 = 3.19, residual support = 36.3: T QG MET 18 - HB ILE 9 4.65 +/- 1.72 62.070% * 98.8383% (0.41 10.00 3.20 36.38) = 99.718% kept T QG MET 18 - HB ILE 79 7.62 +/- 1.29 27.628% * 0.5690% (0.23 10.00 0.02 0.02) = 0.256% kept HB3 ASP- 44 - HB ILE 9 15.09 +/- 2.42 2.946% * 0.2161% (0.89 1.00 0.02 0.02) = 0.010% HB2 ASP- 90 - HB ILE 9 16.78 +/- 2.76 3.709% * 0.1601% (0.66 1.00 0.02 0.02) = 0.010% HB3 ASP- 44 - HB ILE 79 16.45 +/- 1.50 2.088% * 0.1244% (0.51 1.00 0.02 0.02) = 0.004% HB2 ASP- 90 - HB ILE 79 18.23 +/- 1.37 1.559% * 0.0922% (0.38 1.00 0.02 0.02) = 0.002% Distance limit 4.31 A violated in 3 structures by 0.67 A, kept. Peak 1249 (5.01, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.8, support = 0.02, residual support = 0.02: HA PHE 16 - HB ILE 9 8.68 +/- 1.04 64.554% * 63.4651% (0.89 0.02 0.02) = 75.982% kept HA PHE 16 - HB ILE 79 11.06 +/- 1.12 35.446% * 36.5349% (0.51 0.02 0.02) = 24.018% kept Distance limit 4.47 A violated in 20 structures by 3.75 A, eliminated. Peak unassigned. Peak 1250 (5.54, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.819, support = 6.04, residual support = 93.3: O T HA ILE 9 - HB ILE 9 2.84 +/- 0.23 68.166% * 63.4651% (0.90 10.0 10.00 6.16 106.78) = 78.812% kept T HA ILE 9 - HB ILE 79 4.63 +/- 1.54 31.834% * 36.5349% (0.52 1.0 10.00 5.59 42.95) = 21.188% kept Distance limit 3.64 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 = 0.63, support = 5.15, residual support = 94.4: O T HA ILE 9 - HG13 ILE 9 3.33 +/- 0.79 65.850% * 58.2363% (0.70 10.0 10.00 5.38 106.78) = 84.057% kept T HA ILE 9 - HG12 ILE 79 6.68 +/- 1.62 18.493% * 25.8925% (0.31 1.0 10.00 4.16 42.95) = 10.496% kept T HA ILE 9 - HG2 ARG+ 78 7.58 +/- 2.21 15.658% * 15.8712% (0.19 1.0 10.00 3.52 3.21) = 5.447% kept Distance limit 4.09 A violated in 0 structures by 0.01 A, kept. Peak 1252 (9.16, 5.53, 58.37 ppm): 2 chemical-shift based assignments, quality = 0.13, support = 5.81, residual support = 97.2: O HN ILE 9 - HA ILE 9 2.89 +/- 0.03 76.248% * 63.8641% (0.12 10.0 5.45 106.78) = 85.015% kept HN ILE 79 - HA ILE 9 5.17 +/- 1.35 23.752% * 36.1359% (0.18 1.0 7.84 42.95) = 14.985% kept Distance limit 3.81 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 = 51.8: O HN THR 10 - HA ILE 9 2.38 +/- 0.12 99.137% * 99.9689% (0.78 10.0 6.03 51.84) = 100.000% kept HN LYS+ 58 - HA ILE 9 12.22 +/- 1.64 0.863% * 0.0311% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.814, support = 4.99, residual support = 36.3: HN MET 18 - HB ILE 9 4.54 +/- 1.15 54.688% * 98.9212% (0.81 5.00 36.38) = 99.812% kept HN MET 18 - HB ILE 79 6.38 +/- 0.80 26.409% * 0.2280% (0.47 0.02 0.02) = 0.111% kept HN TYR 5 - HB ILE 79 9.05 +/- 0.98 8.867% * 0.2542% (0.52 0.02 0.76) = 0.042% HN TYR 5 - HB ILE 9 12.72 +/- 1.16 3.159% * 0.4416% (0.91 0.02 0.02) = 0.026% HN THR 62 - HB ILE 9 14.89 +/- 2.26 3.151% * 0.0983% (0.20 0.02 0.02) = 0.006% HN THR 62 - HB ILE 79 12.60 +/- 1.64 3.726% * 0.0566% (0.12 0.02 0.02) = 0.004% Distance limit 4.38 A violated in 1 structures by 0.30 A, kept. Peak 1255 (9.16, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.307, support = 4.97, residual support = 105.4: O HN ILE 9 - HB ILE 9 2.92 +/- 0.53 68.803% * 95.3132% (0.31 10.0 5.04 106.78) = 97.819% kept HN ILE 9 - HB ILE 79 4.52 +/- 1.07 31.197% * 4.6868% (0.18 1.0 1.71 42.95) = 2.181% kept Distance limit 3.30 A violated in 0 structures by 0.04 A, kept. Peak 1257 (8.68, 0.84, 59.34 ppm): 6 chemical-shift based assignments, quality = 0.356, support = 4.24, residual support = 9.02: HN ALA 81 - QG2 ILE 9 5.09 +/- 1.66 35.295% * 65.4928% (0.49 3.55 5.75) = 60.042% kept HN ALA 81 - QG2 ILE 79 4.08 +/- 0.46 49.998% * 30.4312% (0.15 5.32 14.08) = 39.520% kept HN VAL 84 - QG2 ILE 9 9.92 +/- 1.64 4.637% * 3.2942% (0.30 0.30 0.02) = 0.397% kept HN SER 67 - QG2 ILE 79 11.20 +/- 1.45 3.702% * 0.1688% (0.22 0.02 0.02) = 0.016% HN SER 67 - QG2 ILE 9 15.17 +/- 2.05 1.112% * 0.5440% (0.72 0.02 0.02) = 0.016% HN VAL 84 - QG2 ILE 79 9.34 +/- 0.70 5.257% * 0.0689% (0.09 0.02 0.02) = 0.009% Distance limit 4.01 A violated in 0 structures by 0.11 A, kept. Peak 1258 (9.17, 0.84, 59.34 ppm): 2 chemical-shift based assignments, quality = 0.259, support = 8.32, residual support = 121.7: HN ILE 79 - QG2 ILE 9 5.60 +/- 1.60 33.033% * 75.5158% (0.36 8.17 42.95) = 60.339% kept HN ILE 79 - QG2 ILE 79 3.55 +/- 0.24 66.967% * 24.4842% (0.11 8.54 241.44) = 39.661% kept Distance limit 3.66 A violated in 0 structures by 0.02 A, kept. Peak 1259 (9.46, 0.84, 59.34 ppm): 4 chemical-shift based assignments, quality = 0.772, support = 5.32, residual support = 50.8: HN THR 10 - QG2 ILE 9 2.62 +/- 0.77 65.569% * 71.1166% (0.86 5.10 51.84) = 85.190% kept HN THR 10 - QG2 ILE 79 4.54 +/- 1.11 28.168% * 28.7695% (0.27 6.64 44.68) = 14.805% kept HN LYS+ 58 - QG2 ILE 9 11.01 +/- 2.13 1.659% * 0.0869% (0.27 0.02 0.02) = 0.003% HN LYS+ 58 - QG2 ILE 79 7.37 +/- 0.79 4.604% * 0.0270% (0.08 0.02 0.02) = 0.002% Distance limit 3.33 A violated in 0 structures by 0.05 A, kept. Peak 1260 (9.17, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.303, support = 3.67, residual support = 43.0: HN ILE 79 - HG12 ILE 9 5.72 +/- 2.09 100.000% *100.0000% (0.30 3.67 42.95) = 100.000% kept Distance limit 3.96 A violated in 11 structures by 2.03 A, kept. Peak 1262 (9.17, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.204, support = 7.51, residual support = 126.2: HN ILE 79 - HG13 ILE 9 6.34 +/- 1.94 23.985% * 57.9218% (0.30 7.36 42.95) = 45.596% kept HN ILE 79 - HG12 ILE 79 3.84 +/- 0.32 41.945% * 28.4477% (0.13 8.13 241.44) = 39.163% kept HN ILE 79 - HG2 ARG+ 78 4.29 +/- 0.88 34.070% * 13.6305% (0.08 6.35 79.09) = 15.241% kept Distance limit 3.71 A violated in 0 structures by 0.02 A, kept. Peak 1263 (9.46, 1.44, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 5.8, residual support = 48.9: HN THR 10 - HG13 ILE 9 4.58 +/- 0.75 46.872% * 65.5475% (0.62 6.03 51.84) = 84.888% kept HN THR 10 - HG12 ILE 79 7.92 +/- 1.52 16.209% * 23.8519% (0.27 4.93 44.68) = 10.682% kept HN THR 10 - HG2 ARG+ 78 8.17 +/- 2.18 15.181% * 10.5400% (0.17 3.56 1.70) = 4.421% kept HN LYS+ 58 - HG12 ILE 79 8.41 +/- 1.08 9.210% * 0.0157% (0.04 0.02 0.02) = 0.004% HN LYS+ 58 - HG13 ILE 9 13.44 +/- 2.64 3.060% * 0.0353% (0.10 0.02 0.02) = 0.003% HN LYS+ 58 - HG2 ARG+ 78 8.26 +/- 0.95 9.469% * 0.0096% (0.03 0.02 0.02) = 0.003% Distance limit 4.67 A violated in 0 structures by 0.07 A, kept. Peak 1264 (6.50, 0.85, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.65, residual support = 8.27: QE TYR 22 - QD1 ILE 9 4.13 +/- 1.64 100.000% *100.0000% (0.98 3.65 8.27) = 100.000% kept Distance limit 3.43 A violated in 6 structures by 1.05 A, kept. Peak 1265 (6.93, 0.85, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.99, support = 1.01, residual support = 7.87: QD TYR 22 - QD1 ILE 9 5.54 +/- 1.37 62.782% * 85.5141% (1.00 1.05 8.27) = 95.134% kept QD TYR 77 - QD1 ILE 9 8.95 +/- 1.88 22.914% * 7.8265% (0.95 0.10 0.02) = 3.178% kept HD22 ASN 88 - QD1 ILE 9 11.43 +/- 2.27 14.304% * 6.6594% (0.65 0.13 0.02) = 1.688% kept Distance limit 4.16 A violated in 8 structures by 1.22 A, kept. Peak 1266 (9.17, 0.85, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 5.62, residual support = 43.0: HN ILE 79 - QD1 ILE 9 5.13 +/- 1.91 100.000% *100.0000% (0.41 5.62 42.95) = 100.000% kept Distance limit 3.79 A violated in 12 structures by 1.70 A, kept. Peak 1267 (9.46, 0.85, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.08, residual support = 51.8: HN THR 10 - QD1 ILE 9 3.91 +/- 0.79 92.918% * 99.9363% (0.84 5.08 51.84) = 99.995% kept HN LYS+ 58 - QD1 ILE 9 11.07 +/- 1.98 7.082% * 0.0637% (0.14 0.02 0.02) = 0.005% Distance limit 4.21 A violated in 0 structures by 0.15 A, kept. Peak 1268 (8.91, 0.85, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.69, support = 1.16, residual support = 1.81: HN LEU 7 - QD1 ILE 9 6.35 +/- 1.16 67.529% * 97.5983% (0.69 1.17 1.83) = 98.831% kept HN VAL 43 - QD1 ILE 9 9.45 +/- 2.23 32.471% * 2.4017% (0.99 0.02 0.02) = 1.169% kept Distance limit 4.87 A violated in 9 structures by 1.18 A, kept. Peak 1269 (8.74, 0.85, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.981, support = 2.91, residual support = 15.8: HN LYS+ 20 - QD1 ILE 9 4.92 +/- 1.24 73.046% * 80.0380% (0.98 3.11 17.30) = 91.572% kept HN LYS+ 32 - QD1 ILE 9 9.33 +/- 2.78 26.954% * 19.9620% (0.99 0.77 0.02) = 8.428% kept Distance limit 4.71 A violated in 1 structures by 0.47 A, kept. Peak 1270 (6.50, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 1.69, residual support = 8.27: QE TYR 22 - HG12 ILE 9 4.81 +/- 1.98 100.000% *100.0000% (0.72 1.69 8.27) = 100.000% kept Distance limit 4.74 A violated in 5 structures by 0.87 A, kept. Peak 1271 (6.50, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.679, support = 1.6, residual support = 7.5: QE TYR 22 - HG13 ILE 9 4.95 +/- 2.05 44.871% * 88.3195% (0.72 1.74 8.27) = 89.171% kept QE TYR 22 - HG12 ILE 79 4.34 +/- 1.30 51.491% * 9.1693% (0.32 0.41 1.11) = 10.624% kept QE TYR 22 - HG2 ARG+ 78 9.31 +/- 0.99 3.638% * 2.5112% (0.20 0.18 0.02) = 0.206% kept Distance limit 4.65 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 = 4.11, residual support = 50.4: O T HB THR 10 - QG2 THR 10 2.15 +/- 0.02 99.168% * 99.2768% (0.09 10.0 10.00 4.11 50.44) = 99.998% kept T HA TYR 100 - QG2 THR 10 16.82 +/- 4.09 0.377% * 0.5086% (0.05 1.0 10.00 0.02 0.02) = 0.002% HA ASP- 105 - QG2 THR 10 23.11 +/- 7.43 0.410% * 0.1073% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 112 - QG2 THR 10 37.94 +/- 9.15 0.044% * 0.1073% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 0.134, support = 4.1, residual support = 48.9: O T HA THR 10 - QG2 THR 10 2.69 +/- 0.39 70.211% * 54.2997% (0.13 10.0 10.00 4.12 50.44) = 89.158% kept HA ASN 12 - QG2 THR 10 5.14 +/- 0.61 15.866% * 16.7484% (0.19 1.0 1.00 4.25 31.88) = 6.214% kept T HA ILE 79 - QG2 THR 10 6.54 +/- 1.17 6.856% * 26.9644% (0.07 1.0 10.00 3.61 44.68) = 4.323% kept HA GLN 49 - QG2 THR 10 6.70 +/- 1.30 6.600% * 1.9719% (0.04 1.0 1.00 2.24 4.46) = 0.304% kept HA ASP- 54 - QG2 THR 10 15.87 +/- 1.53 0.467% * 0.0156% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 3.1, residual support = 50.4: O T HA THR 10 - HB THR 10 2.90 +/- 0.19 80.362% * 97.9341% (0.99 10.0 10.00 3.10 50.44) = 99.824% kept HA ILE 79 - HB THR 10 7.43 +/- 1.78 6.978% * 1.9062% (0.76 1.0 1.00 0.50 44.68) = 0.169% kept HA ASN 12 - HB THR 10 7.80 +/- 0.48 4.466% * 0.0791% (0.80 1.0 1.00 0.02 31.88) = 0.004% HA ASP- 83 - HB THR 10 8.38 +/- 1.83 7.851% * 0.0246% (0.25 1.0 1.00 0.02 3.17) = 0.002% HA ASP- 54 - HB THR 10 18.59 +/- 2.55 0.343% * 0.0559% (0.57 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.184, support = 0.02, residual support = 0.127: T HA VAL 73 - QG2 THR 10 11.02 +/- 1.62 37.863% * 96.3123% (0.19 10.00 0.02 0.02) = 94.088% kept HB2 PHE 16 - QG2 THR 10 8.86 +/- 1.66 62.137% * 3.6877% (0.07 1.00 0.02 1.83) = 5.912% kept Distance limit 3.81 A violated in 19 structures by 4.35 A, eliminated. Peak unassigned. Peak 1276 (0.89, 4.50, 30.87 ppm): 8 chemical-shift based assignments, quality = 0.532, support = 4.16, residual support = 38.7: QG2 THR 10 - HB THR 11 4.84 +/- 0.62 37.419% * 62.4025% (0.61 1.00 5.88 55.68) = 67.639% kept T QG1 VAL 39 - HB THR 11 6.23 +/- 4.32 35.036% * 26.5368% (0.30 10.00 0.51 3.66) = 26.932% kept QG2 VAL 38 - HB THR 11 8.26 +/- 4.40 17.772% * 10.4965% (0.72 1.00 0.83 0.13) = 5.404% kept QD1 LEU 7 - HB THR 11 11.42 +/- 1.32 3.121% * 0.0949% (0.27 1.00 0.02 0.02) = 0.009% QG1 VAL 73 - HB THR 11 13.07 +/- 1.83 2.422% * 0.1040% (0.30 1.00 0.02 0.02) = 0.007% QG1 VAL 97 - HB THR 11 14.69 +/- 3.41 1.771% * 0.1040% (0.30 1.00 0.02 0.02) = 0.005% QD1 LEU 50 - HB THR 11 13.26 +/- 1.91 2.361% * 0.0501% (0.14 1.00 0.02 0.02) = 0.003% QG1 VAL 114 - HB THR 11 42.19 +/- 9.56 0.099% * 0.2113% (0.61 1.00 0.02 0.02) = 0.001% Distance limit 3.60 A violated in 0 structures by 0.46 A, kept. Peak 1277 (0.90, 1.10, 62.58 ppm): 8 chemical-shift based assignments, quality = 0.804, support = 4.68, residual support = 38.7: QG2 THR 10 - QG2 THR 11 3.82 +/- 0.52 35.945% * 58.8375% (0.85 1.00 5.74 55.68) = 68.010% kept QG1 VAL 39 - QG2 THR 11 5.24 +/- 3.35 30.010% * 23.5524% (0.65 1.00 3.03 3.66) = 22.729% kept QG2 VAL 38 - QG2 THR 11 6.38 +/- 3.65 23.181% * 11.1382% (0.90 1.00 1.03 0.13) = 8.303% kept T QD1 LEU 7 - QG2 THR 11 8.56 +/- 1.26 4.866% * 5.9681% (0.20 10.00 0.25 0.02) = 0.934% kept QG1 VAL 73 - QG2 THR 11 10.10 +/- 1.53 3.007% * 0.1553% (0.65 1.00 0.02 0.02) = 0.015% QG1 VAL 97 - QG2 THR 11 12.39 +/- 2.94 1.319% * 0.1553% (0.65 1.00 0.02 0.02) = 0.007% QD1 LEU 37 - QG2 THR 11 10.22 +/- 2.03 1.552% * 0.0475% (0.20 1.00 0.02 0.02) = 0.002% QG1 VAL 114 - QG2 THR 11 35.29 +/- 7.96 0.120% * 0.1456% (0.61 1.00 0.02 0.02) = 0.001% Distance limit 2.61 A violated in 1 structures by 0.46 A, kept. Peak 1278 (3.86, 1.10, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.795, support = 1.09, residual support = 2.8: HA VAL 39 - QG2 THR 11 7.79 +/- 3.93 28.693% * 63.4180% (0.84 1.00 1.34 3.66) = 76.350% kept HD2 PRO 17 - QG2 THR 11 7.14 +/- 2.19 28.961% * 11.6278% (0.65 1.00 0.32 0.02) = 14.130% kept HB THR 41 - QG2 THR 11 9.68 +/- 2.51 11.071% * 10.9018% (0.90 1.00 0.21 0.02) = 5.064% kept HB3 SER 45 - QG2 THR 11 9.96 +/- 2.02 13.887% * 5.3605% (0.45 1.00 0.21 0.02) = 3.124% kept T HA LEU 68 - QG2 THR 11 13.64 +/- 1.45 4.412% * 5.0806% (0.45 10.00 0.02 0.02) = 0.941% kept QB SER 95 - QG2 THR 11 13.54 +/- 1.87 4.663% * 1.0163% (0.90 1.00 0.02 0.02) = 0.199% kept QB SER 103 - QG2 THR 11 18.01 +/- 5.15 2.662% * 0.6416% (0.57 1.00 0.02 0.02) = 0.072% HA1 GLY 64 - QG2 THR 11 14.47 +/- 1.68 3.121% * 0.4253% (0.38 1.00 0.02 0.02) = 0.056% HB3 SER 67 - QG2 THR 11 17.64 +/- 1.49 1.914% * 0.6416% (0.57 1.00 0.02 0.02) = 0.052% HA1 GLY 108 - QG2 THR 11 29.34 +/- 7.75 0.389% * 0.7331% (0.65 1.00 0.02 0.02) = 0.012% QB SER 113 - QG2 THR 11 35.81 +/- 8.18 0.227% * 0.1534% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 3.47 A violated in 7 structures by 1.35 A, kept. Peak 1279 (4.50, 1.10, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.897, support = 3.65, residual support = 37.5: O T HB THR 11 - QG2 THR 11 2.16 +/- 0.02 82.965% * 61.3840% (0.90 10.0 10.00 3.76 38.34) = 95.960% kept T HA THR 14 - QG2 THR 11 5.81 +/- 0.86 5.904% * 34.1141% (0.95 1.0 10.00 1.05 17.74) = 3.795% kept HA ALA 13 - QG2 THR 11 6.34 +/- 0.73 3.719% * 3.1741% (0.34 1.0 1.00 2.72 11.49) = 0.222% kept T HA THR 41 - QG2 THR 11 9.80 +/- 1.99 1.323% * 0.3332% (0.49 1.0 10.00 0.02 0.02) = 0.008% T HA ASP- 93 - QG2 THR 11 12.68 +/- 2.39 0.625% * 0.6709% (0.98 1.0 10.00 0.02 0.02) = 0.008% T HA LYS+ 20 - QG2 THR 11 9.22 +/- 1.98 1.487% * 0.1199% (0.18 1.0 10.00 0.02 0.02) = 0.003% HA ASP- 90 - QG2 THR 11 10.98 +/- 2.13 1.195% * 0.0548% (0.80 1.0 1.00 0.02 0.02) = 0.001% HA MET 96 - QG2 THR 11 15.68 +/- 2.84 0.307% * 0.0684% (1.00 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - QG2 THR 11 13.29 +/- 2.28 0.467% * 0.0443% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA SER 45 - QG2 THR 11 10.08 +/- 1.74 1.738% * 0.0106% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - QG2 THR 11 14.98 +/- 1.34 0.269% * 0.0257% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.90 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 = 1.62: HA GLN 49 - QG2 THR 11 9.19 +/- 1.61 100.000% *100.0000% (0.80 0.02 1.62) = 100.000% kept Distance limit 3.67 A violated in 20 structures by 5.52 A, eliminated. Peak unassigned. Peak 1281 (2.02, 1.10, 62.58 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 2.24, residual support = 4.55: T QB MET 18 - QG2 THR 11 5.06 +/- 2.18 26.808% * 40.9696% (0.92 10.00 2.56 6.46) = 59.273% kept T HB ILE 79 - QG2 THR 11 7.11 +/- 1.58 10.108% * 43.9891% (0.99 10.00 2.14 1.77) = 23.996% kept T HB ILE 9 - QG2 THR 11 5.12 +/- 1.24 21.709% * 13.8660% (0.49 10.00 1.28 1.80) = 16.245% kept HG3 GLU- 60 - QG2 THR 11 10.79 +/- 2.19 7.919% * 0.6191% (0.90 1.00 0.31 0.02) = 0.265% kept HG3 GLN 49 - QG2 THR 11 8.62 +/- 2.17 11.274% * 0.3052% (0.53 1.00 0.26 1.62) = 0.186% kept HG3 MET 46 - QG2 THR 11 6.59 +/- 1.37 11.270% * 0.0322% (0.73 1.00 0.02 0.02) = 0.020% QB LYS+ 99 - QG2 THR 11 13.91 +/- 5.07 2.153% * 0.0440% (0.99 1.00 0.02 0.02) = 0.005% HB3 LYS+ 34 - QG2 THR 11 11.00 +/- 2.11 2.114% * 0.0287% (0.65 1.00 0.02 0.02) = 0.003% QG MET 96 - QG2 THR 11 14.54 +/- 2.96 1.455% * 0.0322% (0.73 1.00 0.02 0.02) = 0.003% HB VAL 97 - QG2 THR 11 14.96 +/- 3.19 0.907% * 0.0355% (0.80 1.00 0.02 0.02) = 0.002% HB2 GLU- 19 - QG2 THR 11 10.22 +/- 2.18 2.280% * 0.0111% (0.25 1.00 0.02 0.02) = 0.001% QG MET 102 - QG2 THR 11 16.82 +/- 5.95 0.939% * 0.0167% (0.38 1.00 0.02 0.02) = 0.001% HB3 MET 26 - QG2 THR 11 13.70 +/- 2.11 1.010% * 0.0078% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 11 42.54 +/- 9.54 0.055% * 0.0428% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 2 structures by 0.50 A, kept. Peak 1282 (8.35, 1.02, 22.78 ppm): 11 chemical-shift based assignments, quality = 0.189, support = 7.42, residual support = 52.2: HN THR 11 - QG2 THR 10 2.13 +/- 0.80 70.012% * 69.0219% (0.19 7.73 55.68) = 93.364% kept HN ASP- 83 - QG2 THR 10 4.74 +/- 1.08 15.387% * 16.2823% (0.10 3.47 3.17) = 4.840% kept HN ASN 88 - QG2 THR 10 7.68 +/- 1.58 6.829% * 12.6573% (0.17 1.63 2.67) = 1.670% kept HN LEU 50 - QG2 THR 10 7.95 +/- 1.32 4.550% * 1.3646% (0.03 0.99 0.12) = 0.120% kept HN ASP- 105 - QG2 THR 10 22.80 +/- 6.87 0.879% * 0.1549% (0.17 0.02 0.02) = 0.003% HN ASP- 104 - QG2 THR 10 21.02 +/- 6.21 0.494% * 0.1155% (0.13 0.02 0.02) = 0.001% HN GLU- 101 - QG2 THR 10 17.35 +/- 4.51 0.379% * 0.0939% (0.10 0.02 0.02) = 0.001% HN GLU- 3 - QG2 THR 10 18.37 +/- 0.95 0.242% * 0.1364% (0.15 0.02 0.02) = 0.001% HN GLN 56 - QG2 THR 10 12.55 +/- 1.33 0.781% * 0.0242% (0.03 0.02 0.02) = 0.000% HN VAL 4 - QG2 THR 10 17.18 +/- 0.85 0.298% * 0.0551% (0.06 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 10 37.12 +/- 9.31 0.148% * 0.0939% (0.10 0.02 0.02) = 0.000% Distance limit 3.88 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 = 6.31, residual support = 50.4: HN THR 10 - QG2 THR 10 3.39 +/- 0.60 94.601% * 97.2378% (0.19 6.32 50.44) = 99.838% kept HN LYS+ 58 - QG2 THR 10 9.91 +/- 1.36 5.399% * 2.7622% (0.07 0.53 0.02) = 0.162% kept Distance limit 4.18 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 = 0.189, support = 4.55, residual support = 26.3: HD22 ASN 12 - QG2 THR 10 5.38 +/- 1.04 44.342% * 69.3950% (0.19 5.28 31.88) = 81.746% kept QE PHE 16 - QG2 THR 10 7.61 +/- 2.01 28.182% * 18.6118% (0.19 1.43 1.83) = 13.934% kept HN VAL 38 - QG2 THR 10 9.36 +/- 1.52 13.052% * 7.5562% (0.15 0.75 0.02) = 2.620% kept HN THR 41 - QG2 THR 10 9.31 +/- 1.62 14.424% * 4.4370% (0.09 0.75 0.02) = 1.700% kept Distance limit 4.31 A violated in 0 structures by 0.50 A, kept. Peak 1285 (8.35, 5.12, 59.66 ppm): 11 chemical-shift based assignments, quality = 0.922, support = 5.57, residual support = 38.0: O HN THR 11 - HA THR 11 2.87 +/- 0.06 69.842% * 95.5066% (0.92 10.0 5.61 38.34) = 99.152% kept HN ASP- 83 - HA THR 11 5.49 +/- 1.55 23.897% * 2.0452% (0.49 1.0 0.81 0.02) = 0.726% kept HN ASN 88 - HA THR 11 9.24 +/- 2.19 3.891% * 2.0730% (0.80 1.0 0.50 0.02) = 0.120% kept HN GLU- 101 - HA THR 11 20.52 +/- 5.81 0.322% * 0.0502% (0.49 1.0 0.02 0.02) = 0.000% HN LEU 50 - HA THR 11 12.12 +/- 0.73 0.974% * 0.0147% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HA THR 11 27.47 +/- 7.66 0.149% * 0.0828% (0.80 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA THR 11 25.25 +/- 7.14 0.183% * 0.0618% (0.60 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HA THR 11 23.19 +/- 1.35 0.138% * 0.0730% (0.71 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA THR 11 16.87 +/- 1.69 0.400% * 0.0129% (0.13 1.0 0.02 0.02) = 0.000% HN VAL 4 - HA THR 11 21.63 +/- 1.16 0.170% * 0.0295% (0.29 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA THR 11 44.46 +/- 9.90 0.034% * 0.0502% (0.49 1.0 0.02 0.02) = 0.000% Distance limit 3.94 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 = 5.55, residual support = 48.1: O HN ASN 12 - HA THR 11 2.41 +/- 0.30 96.696% * 99.7804% (0.89 10.0 5.55 48.11) = 99.999% kept HN GLU- 60 - HA THR 11 13.79 +/- 0.87 0.647% * 0.1025% (0.92 1.0 0.02 0.02) = 0.001% HN GLU- 89 - HA THR 11 10.31 +/- 2.67 2.399% * 0.0140% (0.13 1.0 0.02 0.02) = 0.000% HN LEU 68 - HA THR 11 17.97 +/- 1.29 0.258% * 0.1032% (0.92 1.0 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.381, support = 5.45, residual support = 27.1: HN ALA 81 - HA THR 11 4.40 +/- 0.74 70.858% * 94.1000% (0.38 5.53 27.55) = 98.445% kept HN VAL 84 - HA THR 11 8.21 +/- 1.51 19.983% * 5.1867% (0.45 0.26 0.02) = 1.530% kept HN THR 85 - HA THR 11 10.05 +/- 1.56 8.295% * 0.1449% (0.16 0.02 0.02) = 0.018% HN SER 67 - HA THR 11 20.64 +/- 1.75 0.863% * 0.5684% (0.64 0.02 0.02) = 0.007% Distance limit 3.47 A violated in 2 structures by 0.78 A, kept. Peak 1288 (8.50, 4.50, 30.87 ppm): 3 chemical-shift based assignments, quality = 0.72, support = 6.25, residual support = 48.1: HN ASN 12 - HB THR 11 3.24 +/- 0.61 97.950% * 99.4337% (0.72 6.25 48.11) = 99.994% kept HN GLU- 60 - HB THR 11 14.45 +/- 2.10 1.404% * 0.2784% (0.63 0.02 0.02) = 0.004% HN LEU 68 - HB THR 11 18.80 +/- 1.43 0.646% * 0.2879% (0.65 0.02 0.02) = 0.002% Distance limit 3.32 A violated in 0 structures by 0.19 A, kept. Peak 1289 (7.32, 1.10, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.963, support = 5.94, residual support = 17.2: HN THR 14 - QG2 THR 11 4.18 +/- 0.68 70.177% * 86.9746% (0.98 6.09 17.74) = 96.733% kept HN VAL 38 - QG2 THR 11 8.79 +/- 3.00 16.319% * 10.7541% (0.41 1.79 0.13) = 2.781% kept HN THR 41 - QG2 THR 11 8.93 +/- 2.35 13.503% * 2.2713% (0.73 0.21 0.02) = 0.486% kept Distance limit 3.85 A violated in 0 structures by 0.44 A, kept. Peak 1290 (5.63, 1.10, 62.58 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.17, residual support = 13.4: HA HIS 80 - QG2 THR 11 4.79 +/- 1.82 100.000% *100.0000% (0.98 3.17 13.36) = 100.000% kept Distance limit 4.71 A violated in 4 structures by 0.82 A, kept. Peak 1291 (8.35, 1.10, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.982, support = 5.24, residual support = 36.7: HN THR 11 - QG2 THR 11 2.94 +/- 0.58 66.588% * 80.3662% (1.00 5.42 38.34) = 95.855% kept HN ASP- 83 - QG2 THR 11 6.10 +/- 1.82 23.692% * 8.3585% (0.53 1.07 0.02) = 3.547% kept HN ASN 88 - QG2 THR 11 9.03 +/- 1.76 3.245% * 10.1095% (0.87 0.79 0.02) = 0.588% kept HN LEU 50 - QG2 THR 11 10.05 +/- 1.70 2.946% * 0.0458% (0.15 0.02 0.02) = 0.002% HN GLU- 101 - QG2 THR 11 17.17 +/- 5.49 0.807% * 0.1561% (0.53 0.02 0.02) = 0.002% HN GLU- 3 - QG2 THR 11 18.65 +/- 1.50 0.346% * 0.2268% (0.76 0.02 0.02) = 0.001% HN ASP- 104 - QG2 THR 11 21.17 +/- 6.45 0.358% * 0.1919% (0.65 0.02 0.02) = 0.001% HN ASP- 105 - QG2 THR 11 23.03 +/- 6.79 0.258% * 0.2574% (0.87 0.02 0.02) = 0.001% HN GLN 56 - QG2 THR 11 13.67 +/- 2.38 1.263% * 0.0402% (0.14 0.02 0.02) = 0.001% HN VAL 4 - QG2 THR 11 17.26 +/- 1.47 0.435% * 0.0916% (0.31 0.02 0.02) = 0.001% HN ASP- 112 - QG2 THR 11 37.32 +/- 8.62 0.062% * 0.1561% (0.53 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.03 A, kept. Peak 1292 (8.50, 1.10, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 6.43, residual support = 48.0: HN ASN 12 - QG2 THR 11 3.69 +/- 0.67 94.433% * 94.7085% (0.99 6.44 48.11) = 99.789% kept HN GLU- 60 - QG2 THR 11 11.76 +/- 1.76 3.666% * 5.0256% (0.87 0.39 0.02) = 0.206% kept HN LEU 68 - QG2 THR 11 14.71 +/- 1.28 1.901% * 0.2660% (0.90 0.02 0.02) = 0.006% Distance limit 3.75 A violated in 0 structures by 0.19 A, kept. Peak 1293 (8.67, 1.10, 62.58 ppm): 4 chemical-shift based assignments, quality = 0.414, support = 6.14, residual support = 26.6: HN ALA 81 - QG2 THR 11 4.16 +/- 1.28 66.112% * 89.2244% (0.41 6.34 27.55) = 96.571% kept HN VAL 84 - QG2 THR 11 8.21 +/- 1.66 20.365% * 10.1853% (0.49 0.61 0.02) = 3.396% kept HN THR 85 - QG2 THR 11 9.75 +/- 1.94 12.362% * 0.1199% (0.18 0.02 0.02) = 0.024% HN SER 67 - QG2 THR 11 17.11 +/- 1.62 1.161% * 0.4704% (0.69 0.02 0.02) = 0.009% Distance limit 4.01 A violated in 0 structures by 0.38 A, kept. Peak 1294 (3.08, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.888, support = 5.0, residual support = 159.0: O T HB2 ASN 12 - HB3 ASN 12 1.75 +/- 0.00 97.386% * 99.3203% (0.89 10.0 10.00 5.00 159.05) = 99.997% kept HD2 ARG+ 47 - HB3 ASN 12 8.17 +/- 1.65 1.525% * 0.0967% (0.86 1.0 1.00 0.02 0.02) = 0.002% HB2 PHE 91 - HB3 ASN 12 10.11 +/- 2.53 0.907% * 0.0982% (0.88 1.0 1.00 0.02 0.02) = 0.001% T HB2 TYR 107 - HB3 ASN 12 30.67 +/- 7.51 0.034% * 0.4120% (0.37 1.0 10.00 0.02 0.02) = 0.000% HE2 LYS+ 34 - HB3 ASN 12 17.07 +/- 3.03 0.147% * 0.0728% (0.65 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.79 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 = 159.0: O T HB3 ASN 12 - HB2 ASN 12 1.75 +/- 0.00 99.965% * 99.8422% (0.88 10.0 10.00 5.00 159.05) = 100.000% kept T HB3 ASN 12 - HB2 TYR 107 30.67 +/- 7.51 0.035% * 0.1578% (0.14 1.0 10.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 0.38, support = 4.29, residual support = 55.7: QG1 VAL 82 - HB2 ASN 12 4.76 +/- 1.02 41.237% * 61.8391% (0.43 4.42 65.58) = 72.355% kept QG2 THR 10 - HB2 ASN 12 5.72 +/- 1.04 28.191% * 32.4999% (0.24 4.16 31.88) = 25.996% kept QD1 ILE 48 - HB2 ASN 12 8.59 +/- 1.74 11.441% * 4.9466% (0.22 0.69 0.02) = 1.606% kept QD1 LEU 31 - HB2 ASN 12 12.44 +/- 1.53 3.126% * 0.2157% (0.33 0.02 0.02) = 0.019% QD1 ILE 79 - HB2 ASN 12 11.78 +/- 1.22 3.064% * 0.0778% (0.12 0.02 0.02) = 0.007% QD1 LEU 57 - HB2 ASN 12 11.86 +/- 2.19 3.006% * 0.0778% (0.12 0.02 0.02) = 0.007% QG2 VAL 73 - HB2 ASN 12 15.18 +/- 1.51 1.500% * 0.0887% (0.14 0.02 0.02) = 0.004% QG2 VAL 4 - HB2 ASN 12 20.45 +/- 1.58 0.667% * 0.0778% (0.12 0.02 0.02) = 0.001% QG1 VAL 82 - HB2 TYR 107 25.69 +/- 7.06 1.170% * 0.0442% (0.07 0.02 0.02) = 0.001% QG2 THR 10 - HB2 TYR 107 26.46 +/- 7.55 1.481% * 0.0247% (0.04 0.02 0.02) = 0.001% QD1 LEU 31 - HB2 TYR 107 27.06 +/- 7.43 0.617% * 0.0341% (0.05 0.02 0.02) = 0.001% QD1 LEU 57 - HB2 TYR 107 28.60 +/- 8.58 1.568% * 0.0123% (0.02 0.02 0.02) = 0.001% QD1 ILE 48 - HB2 TYR 107 26.14 +/- 6.85 0.712% * 0.0227% (0.04 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 TYR 107 29.27 +/- 9.04 0.825% * 0.0140% (0.02 0.02 0.02) = 0.000% QD1 ILE 79 - HB2 TYR 107 28.13 +/- 8.20 0.925% * 0.0123% (0.02 0.02 0.02) = 0.000% QG2 VAL 4 - HB2 TYR 107 31.41 +/- 9.70 0.471% * 0.0123% (0.02 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 1 structures by 0.54 A, kept. Peak 1297 (0.68, 2.82, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.421, support = 4.43, residual support = 62.8: T QG1 VAL 82 - HB3 ASN 12 4.18 +/- 0.83 48.608% * 86.9214% (0.44 10.00 4.42 65.58) = 92.192% kept QG2 THR 10 - HB3 ASN 12 5.25 +/- 1.01 29.944% * 11.3737% (0.24 1.00 4.68 31.88) = 7.431% kept QD1 ILE 48 - HB3 ASN 12 8.16 +/- 1.85 10.974% * 1.5378% (0.22 1.00 0.69 0.02) = 0.368% kept QD1 LEU 31 - HB3 ASN 12 12.10 +/- 1.73 2.891% * 0.0670% (0.34 1.00 0.02 0.02) = 0.004% QD1 LEU 57 - HB3 ASN 12 11.18 +/- 2.21 3.073% * 0.0242% (0.12 1.00 0.02 0.02) = 0.002% QD1 ILE 79 - HB3 ASN 12 11.29 +/- 1.45 2.687% * 0.0242% (0.12 1.00 0.02 0.02) = 0.001% QG2 VAL 73 - HB3 ASN 12 14.72 +/- 1.61 1.292% * 0.0276% (0.14 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HB3 ASN 12 20.17 +/- 1.80 0.532% * 0.0242% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.33 A, kept. Peak 1298 (4.83, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.893, support = 4.52, residual support = 159.0: O T HA ASN 12 - HB3 ASN 12 2.70 +/- 0.28 92.286% * 99.6827% (0.89 10.0 10.00 4.52 159.05) = 99.993% kept HA THR 10 - HB3 ASN 12 7.78 +/- 1.06 5.027% * 0.0763% (0.68 1.0 1.00 0.02 31.88) = 0.004% T HA GLN 49 - HB3 ASN 12 11.79 +/- 1.89 1.376% * 0.1750% (0.16 1.0 10.00 0.02 0.02) = 0.003% HA ILE 79 - HB3 ASN 12 12.35 +/- 1.54 1.134% * 0.0411% (0.37 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 54 - HB3 ASN 12 22.64 +/- 2.72 0.177% * 0.0249% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.742, support = 4.5, residual support = 158.9: O T HA ASN 12 - HB2 ASN 12 2.76 +/- 0.26 91.687% * 97.0153% (0.74 10.0 10.00 4.50 159.05) = 99.871% kept HA THR 10 - HB2 ASN 12 8.26 +/- 1.04 4.982% * 2.1516% (0.33 1.0 1.00 0.99 31.88) = 0.120% kept T HA GLN 49 - HB2 ASN 12 12.55 +/- 1.79 1.277% * 0.5654% (0.43 1.0 10.00 0.02 0.02) = 0.008% T HA GLN 49 - HB2 TYR 107 33.27 +/- 9.63 0.374% * 0.0893% (0.07 1.0 10.00 0.02 0.02) = 0.000% T HA ASN 12 - HB2 TYR 107 31.06 +/- 7.83 0.156% * 0.1533% (0.12 1.0 10.00 0.02 0.02) = 0.000% HA ILE 79 - HB2 ASN 12 13.03 +/- 1.49 1.081% * 0.0157% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA THR 10 - HB2 TYR 107 32.46 +/- 9.60 0.210% * 0.0069% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ILE 79 - HB2 TYR 107 33.82 +/- 9.92 0.234% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.387, support = 4.2, residual support = 104.3: O HD22 ASN 12 - HB2 ASN 12 3.87 +/- 0.28 60.044% * 40.7260% (0.12 10.0 4.19 159.05) = 61.836% kept HN THR 14 - HB2 ASN 12 5.23 +/- 0.42 25.639% * 58.7492% (0.82 1.0 4.23 15.74) = 38.090% kept HN THR 41 - HB2 ASN 12 10.61 +/- 3.83 9.105% * 0.2514% (0.74 1.0 0.02 0.02) = 0.058% HN VAL 38 - HB2 ASN 12 12.46 +/- 3.42 3.803% * 0.1583% (0.47 1.0 0.02 0.02) = 0.015% HN THR 41 - HB2 TYR 107 30.68 +/- 8.76 0.324% * 0.0397% (0.12 1.0 0.02 0.02) = 0.000% HN VAL 38 - HB2 TYR 107 31.20 +/- 8.84 0.484% * 0.0250% (0.07 1.0 0.02 0.02) = 0.000% HN THR 14 - HB2 TYR 107 32.32 +/- 8.06 0.223% * 0.0439% (0.13 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HB2 TYR 107 29.78 +/- 7.70 0.378% * 0.0064% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 4.11 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 = 5.21, residual support = 159.0: O HD21 ASN 12 - HB2 ASN 12 3.18 +/- 0.59 99.446% * 99.7317% (0.40 10.0 5.21 159.05) = 100.000% kept HN TRP 117 - HB2 ASN 12 56.84 +/-11.34 0.040% * 0.2180% (0.87 1.0 0.02 0.02) = 0.000% HN TRP 117 - HB2 TYR 107 31.68 +/- 4.34 0.167% * 0.0345% (0.14 1.0 0.02 0.02) = 0.000% HD21 ASN 12 - HB2 TYR 107 30.16 +/- 7.52 0.347% * 0.0158% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.04 A, kept. Peak 1302 (8.50, 3.08, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.858, support = 6.15, residual support = 159.0: O HN ASN 12 - HB2 ASN 12 3.33 +/- 0.45 96.403% * 99.7883% (0.86 10.0 6.15 159.05) = 99.998% kept HN GLU- 60 - HB2 ASN 12 14.92 +/- 2.00 1.782% * 0.0828% (0.71 1.0 0.02 0.02) = 0.002% HN LEU 68 - HB2 ASN 12 20.52 +/- 1.72 0.547% * 0.0864% (0.74 1.0 0.02 0.02) = 0.000% HN GLU- 60 - HB2 TYR 107 34.06 +/- 9.76 0.504% * 0.0131% (0.11 1.0 0.02 0.02) = 0.000% HN LEU 68 - HB2 TYR 107 35.02 +/-10.10 0.450% * 0.0136% (0.12 1.0 0.02 0.02) = 0.000% HN ASN 12 - HB2 TYR 107 31.54 +/- 7.76 0.314% * 0.0158% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.04 A, kept. Peak 1303 (7.95, 2.82, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.401, support = 5.22, residual support = 159.0: O HD21 ASN 12 - HB3 ASN 12 2.78 +/- 0.51 99.978% * 99.7818% (0.40 10.0 5.22 159.05) = 100.000% kept HN TRP 117 - HB3 ASN 12 56.56 +/-11.49 0.022% * 0.2182% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 3.86 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 = 6.15, residual support = 159.0: O HN ASN 12 - HB3 ASN 12 3.20 +/- 0.59 97.797% * 99.8088% (0.89 10.0 6.15 159.05) = 99.998% kept HN GLU- 60 - HB3 ASN 12 14.17 +/- 2.09 1.712% * 0.0946% (0.85 1.0 0.02 0.02) = 0.002% HN LEU 68 - HB3 ASN 12 20.06 +/- 2.09 0.491% * 0.0965% (0.86 1.0 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.02 A, kept. Peak 1305 (7.33, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.318, support = 4.2, residual support = 129.6: O HD22 ASN 12 - HB3 ASN 12 3.61 +/- 0.34 60.078% * 60.3918% (0.22 10.0 4.19 159.05) = 79.473% kept HN THR 14 - HB3 ASN 12 5.17 +/- 0.57 23.874% * 39.1447% (0.68 1.0 4.23 15.74) = 20.470% kept HN THR 41 - HB3 ASN 12 11.06 +/- 3.38 7.720% * 0.2337% (0.86 1.0 0.02 0.02) = 0.040% HN VAL 38 - HB3 ASN 12 12.66 +/- 3.25 2.904% * 0.1759% (0.65 1.0 0.02 0.02) = 0.011% QE PHE 16 - HB3 ASN 12 10.53 +/- 2.00 5.424% * 0.0539% (0.20 1.0 0.02 0.02) = 0.006% Distance limit 4.22 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 = 0.81, support = 3.09, residual support = 39.3: HB THR 14 - QB ALA 13 4.85 +/- 0.46 42.499% * 84.6720% (0.81 3.32 42.78) = 91.902% kept HA GLU- 89 - QB ALA 13 8.08 +/- 3.64 24.035% * 12.5565% (0.87 0.46 0.02) = 7.708% kept HA LEU 37 - QB ALA 13 10.13 +/- 3.24 13.077% * 0.5470% (0.87 0.02 0.02) = 0.183% kept HA VAL 84 - QB ALA 13 8.41 +/- 1.77 10.895% * 0.3946% (0.62 0.02 0.02) = 0.110% kept HA THR 85 - QB ALA 13 9.93 +/- 1.51 5.480% * 0.4190% (0.66 0.02 0.02) = 0.059% HA GLU- 98 - QB ALA 13 15.63 +/- 3.52 2.783% * 0.4429% (0.70 0.02 0.02) = 0.031% HA1 GLY 76 - QB ALA 13 18.21 +/- 1.24 0.762% * 0.2508% (0.40 0.02 0.02) = 0.005% HA THR 2 - QB ALA 13 23.66 +/- 2.26 0.390% * 0.2289% (0.36 0.02 0.02) = 0.002% HA LYS+ 118 - QB ALA 13 50.94 +/-11.02 0.079% * 0.4884% (0.77 0.02 0.02) = 0.001% Distance limit 4.13 A violated in 0 structures by 0.32 A, kept. Peak 1307 (3.85, 1.42, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.576, support = 0.638, residual support = 0.69: HA VAL 39 - QB ALA 13 7.67 +/- 4.37 27.457% * 51.1156% (0.55 0.75 0.97) = 61.984% kept HB THR 41 - QB ALA 13 8.82 +/- 3.67 20.934% * 38.1374% (0.62 0.49 0.25) = 35.260% kept HD2 PRO 17 - QB ALA 13 10.19 +/- 0.54 11.182% * 2.1592% (0.87 0.02 0.02) = 1.066% kept QB SER 95 - QB ALA 13 14.11 +/- 2.66 7.498% * 1.5575% (0.62 0.02 0.02) = 0.516% kept HB3 SER 45 - QB ALA 13 8.24 +/- 1.56 21.600% * 0.5360% (0.21 0.02 0.02) = 0.511% kept QB SER 103 - QB ALA 13 18.12 +/- 4.69 3.772% * 2.0110% (0.81 0.02 0.02) = 0.335% kept HA1 GLY 64 - QB ALA 13 16.16 +/- 1.91 2.715% * 1.5575% (0.62 0.02 0.02) = 0.187% kept HA LEU 68 - QB ALA 13 16.96 +/- 1.25 2.485% * 0.5360% (0.21 0.02 0.02) = 0.059% HB3 SER 67 - QB ALA 13 20.61 +/- 2.65 1.411% * 0.7431% (0.30 0.02 0.02) = 0.046% HA1 GLY 108 - QB ALA 13 29.39 +/- 7.05 0.642% * 0.9036% (0.36 0.02 0.02) = 0.026% QB SER 113 - QB ALA 13 35.75 +/- 7.69 0.305% * 0.7431% (0.30 0.02 0.02) = 0.010% Distance limit 3.65 A violated in 9 structures by 1.75 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 1308 (0.88, 1.42, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.787, support = 6.16, residual support = 17.3: QG2 THR 10 - QB ALA 13 4.93 +/- 1.57 48.146% * 95.7648% (0.79 6.31 17.74) = 97.418% kept QG2 VAL 38 - QB ALA 13 7.69 +/- 3.63 37.311% * 3.2172% (0.81 0.21 0.02) = 2.536% kept QD1 LEU 7 - QB ALA 13 11.83 +/- 1.21 2.870% * 0.2844% (0.74 0.02 0.02) = 0.017% QD2 LEU 37 - QB ALA 13 9.78 +/- 2.86 7.329% * 0.0928% (0.24 0.02 0.02) = 0.014% QD1 LEU 50 - QB ALA 13 13.40 +/- 1.36 2.318% * 0.1958% (0.51 0.02 0.02) = 0.010% QD1 LEU 68 - QB ALA 13 13.43 +/- 1.08 1.860% * 0.0736% (0.19 0.02 0.02) = 0.003% QG1 VAL 114 - QB ALA 13 35.10 +/- 7.57 0.166% * 0.3713% (0.96 0.02 0.02) = 0.001% Distance limit 3.07 A violated in 5 structures by 0.85 A, kept. Peak 1309 (1.11, 1.42, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.811, support = 5.49, residual support = 20.0: QG2 THR 10 - QB ALA 13 4.93 +/- 1.57 31.477% * 46.0814% (0.88 1.00 6.31 17.74) = 49.827% kept QG2 THR 11 - QB ALA 13 5.01 +/- 1.19 24.408% * 39.0729% (0.91 1.00 5.14 11.49) = 32.760% kept QG2 THR 14 - QB ALA 13 3.95 +/- 0.96 36.688% * 13.7782% (0.43 1.00 3.82 42.78) = 17.364% kept T HG3 ARG+ 78 - QB ALA 13 11.98 +/- 1.44 1.232% * 0.5482% (0.33 10.00 0.02 0.02) = 0.023% HG3 LYS+ 20 - QB ALA 13 11.23 +/- 1.82 1.770% * 0.1593% (0.96 1.00 0.02 0.02) = 0.010% HG3 LYS+ 32 - QB ALA 13 12.31 +/- 2.99 2.024% * 0.1228% (0.74 1.00 0.02 0.02) = 0.009% HB3 LYS+ 20 - QB ALA 13 11.39 +/- 2.03 1.799% * 0.1040% (0.62 1.00 0.02 0.02) = 0.006% HB3 LEU 68 - QB ALA 13 17.43 +/- 1.26 0.370% * 0.0548% (0.33 1.00 0.02 0.02) = 0.001% QG2 THR 2 - QB ALA 13 20.54 +/- 2.05 0.232% * 0.0782% (0.47 1.00 0.02 0.02) = 0.001% Distance limit 2.93 A violated in 0 structures by 0.27 A, kept. Peak 1311 (7.31, 1.42, 62.25 ppm): 3 chemical-shift based assignments, quality = 0.85, support = 5.3, residual support = 41.6: HN THR 14 - QB ALA 13 3.00 +/- 0.43 73.084% * 86.7467% (0.87 5.42 42.78) = 97.127% kept HE1 HIS 80 - QB ALA 13 7.72 +/- 2.02 14.825% * 9.9868% (0.33 1.64 0.99) = 2.268% kept HN THR 41 - QB ALA 13 8.38 +/- 3.29 12.091% * 3.2665% (0.33 0.54 0.25) = 0.605% kept Distance limit 3.57 A violated in 0 structures by 0.01 A, kept. Peak 1312 (8.41, 1.42, 62.25 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 5.14, residual support = 23.5: O HN ALA 13 - QB ALA 13 2.43 +/- 0.36 97.550% * 99.7188% (0.81 10.0 5.14 23.52) = 99.998% kept HN GLU- 98 - QB ALA 13 15.42 +/- 3.48 1.397% * 0.0820% (0.66 1.0 0.02 0.02) = 0.001% HN SER 95 - QB ALA 13 14.81 +/- 2.87 0.992% * 0.1036% (0.84 1.0 0.02 0.02) = 0.001% HN ARG+ 110 - QB ALA 13 32.65 +/- 7.46 0.060% * 0.0956% (0.77 1.0 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.01 A, kept. Peak 1313 (8.41, 4.48, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.716, support = 3.64, residual support = 23.5: O HN ALA 13 - HA ALA 13 2.79 +/- 0.21 98.201% * 99.7188% (0.72 10.0 3.64 23.52) = 99.998% kept HN GLU- 98 - HA ALA 13 18.77 +/- 4.05 1.122% * 0.0820% (0.59 1.0 0.02 0.02) = 0.001% HN SER 95 - HA ALA 13 18.05 +/- 2.97 0.617% * 0.1036% (0.74 1.0 0.02 0.02) = 0.001% HN ARG+ 110 - HA ALA 13 39.22 +/- 8.83 0.061% * 0.0956% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.766, support = 4.09, residual support = 42.5: O HN THR 14 - HA ALA 13 3.42 +/- 0.25 73.151% * 97.3280% (0.77 10.0 4.11 42.78) = 99.350% kept HE1 HIS 80 - HA ALA 13 8.54 +/- 2.85 17.557% * 2.6350% (0.29 1.0 1.42 0.99) = 0.646% kept HN THR 41 - HA ALA 13 11.26 +/- 3.74 9.292% * 0.0370% (0.29 1.0 0.02 0.25) = 0.005% Distance limit 3.73 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 = 0.718, support = 3.84, residual support = 41.2: O HN THR 14 - HA THR 14 2.93 +/- 0.02 40.613% * 95.8804% (0.76 10.0 3.78 40.95) = 94.857% kept O HN THR 41 - HA THR 41 2.68 +/- 0.28 52.310% * 4.0320% (0.03 10.0 4.87 45.12) = 5.138% kept HE1 HIS 80 - HA THR 14 9.45 +/- 2.23 4.093% * 0.0365% (0.29 1.0 0.02 0.02) = 0.004% HN THR 41 - HA THR 14 12.29 +/- 3.27 1.157% * 0.0365% (0.29 1.0 0.02 0.02) = 0.001% HN THR 14 - HA THR 41 11.96 +/- 2.76 1.470% * 0.0106% (0.08 1.0 0.02 0.02) = 0.000% HE1 HIS 80 - HA THR 41 16.18 +/- 2.24 0.357% * 0.0040% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.55 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 = 3.67, residual support = 37.3: O HN THR 42 - HA THR 41 3.14 +/- 0.30 92.235% * 96.9882% (0.05 10.0 3.67 37.32) = 99.964% kept HN THR 42 - HA THR 14 12.28 +/- 2.74 2.533% * 0.8772% (0.48 1.0 0.02 0.02) = 0.025% HN VAL 73 - HA THR 14 20.80 +/- 1.94 0.350% * 1.5357% (0.84 1.0 0.02 0.02) = 0.006% HN LYS+ 33 - HA THR 14 17.16 +/- 2.97 0.736% * 0.3864% (0.21 1.0 0.02 0.02) = 0.003% HN LYS+ 33 - HA THR 41 10.16 +/- 2.03 3.830% * 0.0427% (0.02 1.0 0.02 0.02) = 0.002% HN VAL 73 - HA THR 41 21.58 +/- 1.96 0.316% * 0.1698% (0.09 1.0 0.02 0.02) = 0.001% Distance limit 3.28 A violated in 0 structures by 0.07 A, kept. Peak 1317 (8.43, 4.50, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.45, support = 3.84, residual support = 20.1: O HN ASP- 15 - HA THR 14 2.34 +/- 0.09 85.449% * 77.9880% (0.44 10.0 3.84 19.30) = 96.517% kept HN ALA 13 - HA THR 14 4.76 +/- 0.33 11.028% * 21.8036% (0.64 1.0 3.85 42.78) = 3.482% kept HN SER 95 - HA THR 14 19.56 +/- 4.03 0.298% * 0.1076% (0.61 1.0 0.02 0.02) = 0.000% HN ALA 13 - HA THR 41 11.09 +/- 2.93 1.795% * 0.0125% (0.07 1.0 0.02 0.25) = 0.000% HN ASP- 15 - HA THR 41 14.97 +/- 3.10 0.837% * 0.0086% (0.05 1.0 0.02 0.02) = 0.000% HN LYS+ 69 - HA THR 14 23.84 +/- 1.64 0.086% * 0.0609% (0.35 1.0 0.02 0.02) = 0.000% HN SER 95 - HA THR 41 18.83 +/- 6.00 0.395% * 0.0119% (0.07 1.0 0.02 0.02) = 0.000% HN LYS+ 69 - HA THR 41 22.01 +/- 1.92 0.113% * 0.0067% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 2.96 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 = 4.71, residual support = 40.9: O HN THR 14 - HB THR 14 2.99 +/- 0.55 90.358% * 99.9240% (0.89 10.0 4.71 40.95) = 99.996% kept HE1 HIS 80 - HB THR 14 8.73 +/- 1.95 7.521% * 0.0380% (0.34 1.0 0.02 0.02) = 0.003% HN THR 41 - HB THR 14 11.93 +/- 2.55 2.121% * 0.0380% (0.34 1.0 0.02 0.02) = 0.001% Distance limit 4.06 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 = 0.725, support = 3.37, residual support = 18.6: HN PHE 16 - HB THR 14 3.45 +/- 0.47 91.588% * 74.3532% (0.72 3.42 18.99) = 97.808% kept HD21 ASN 88 - HB THR 14 10.09 +/- 2.59 6.124% * 24.8073% (0.97 0.85 0.21) = 2.182% kept HN TYR 77 - HB THR 14 16.38 +/- 1.59 1.070% * 0.3868% (0.64 0.02 0.02) = 0.006% HN ASP- 75 - HB THR 14 20.02 +/- 1.82 0.569% * 0.2681% (0.44 0.02 0.02) = 0.002% HE21 GLN 56 - HB THR 14 20.04 +/- 2.22 0.649% * 0.1846% (0.31 0.02 0.02) = 0.002% Distance limit 3.84 A violated in 0 structures by 0.05 A, kept. Peak 1320 (8.43, 4.17, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.617, support = 3.79, residual support = 28.8: HN ASP- 15 - HB THR 14 3.46 +/- 0.49 66.567% * 41.7081% (0.52 3.86 19.30) = 59.614% kept HN ALA 13 - HB THR 14 4.92 +/- 0.71 32.524% * 57.8247% (0.76 3.68 42.78) = 40.381% kept HN SER 95 - HB THR 14 18.99 +/- 3.38 0.630% * 0.2983% (0.72 0.02 0.02) = 0.004% HN LYS+ 69 - HB THR 14 22.10 +/- 1.69 0.279% * 0.1689% (0.41 0.02 0.02) = 0.001% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 1321 (7.32, 1.12, 63.22 ppm): 8 chemical-shift based assignments, quality = 0.981, support = 4.29, residual support = 40.9: HN THR 14 - QG2 THR 14 3.15 +/- 0.65 77.424% * 97.0793% (0.98 4.30 40.95) = 99.794% kept HE1 HIS 80 - QG2 THR 14 8.43 +/- 1.66 7.837% * 1.6672% (0.20 0.37 0.02) = 0.173% kept HN THR 41 - QG2 THR 14 9.73 +/- 2.71 5.405% * 0.2395% (0.52 0.02 0.02) = 0.017% HN VAL 38 - QG2 THR 14 9.90 +/- 3.49 7.887% * 0.1135% (0.25 0.02 0.02) = 0.012% HN THR 14 - QG2 THR 2 23.54 +/- 1.59 0.247% * 0.4543% (0.99 0.02 0.02) = 0.001% HN THR 41 - QG2 THR 2 20.92 +/- 2.14 0.385% * 0.2411% (0.52 0.02 0.02) = 0.001% HN VAL 38 - QG2 THR 2 17.83 +/- 1.62 0.559% * 0.1143% (0.25 0.02 0.02) = 0.001% HE1 HIS 80 - QG2 THR 2 23.21 +/- 1.27 0.256% * 0.0907% (0.20 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.14 A, kept. Peak 1322 (8.44, 1.12, 63.22 ppm): 10 chemical-shift based assignments, quality = 0.79, support = 4.64, residual support = 22.9: HN ASP- 15 - QG2 THR 14 2.94 +/- 0.90 59.888% * 74.2469% (0.86 4.87 19.30) = 84.524% kept HN ALA 13 - QG2 THR 14 4.66 +/- 0.94 33.459% * 24.3006% (0.41 3.36 42.78) = 15.456% kept HN LYS+ 69 - QG2 THR 2 10.36 +/- 1.08 1.732% * 0.2704% (0.76 0.02 0.02) = 0.009% HN GLU- 89 - QG2 THR 14 10.41 +/- 2.86 2.925% * 0.0977% (0.28 0.02 0.02) = 0.005% HN SER 95 - QG2 THR 14 16.09 +/- 3.92 1.145% * 0.1319% (0.37 0.02 0.02) = 0.003% HN LYS+ 69 - QG2 THR 14 18.83 +/- 1.64 0.301% * 0.2687% (0.76 0.02 0.02) = 0.002% HN ASP- 15 - QG2 THR 2 24.61 +/- 1.53 0.131% * 0.3070% (0.87 0.02 0.02) = 0.001% HN SER 95 - QG2 THR 2 25.52 +/- 5.27 0.192% * 0.1328% (0.37 0.02 0.02) = 0.000% HN ALA 13 - QG2 THR 2 23.71 +/- 1.54 0.144% * 0.1455% (0.41 0.02 0.02) = 0.000% HN GLU- 89 - QG2 THR 2 28.40 +/- 1.81 0.083% * 0.0984% (0.28 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 1323 (4.65, 2.48, 41.22 ppm): 12 chemical-shift based assignments, quality = 0.799, support = 2.66, residual support = 14.4: O T HA ASP- 15 - QB ASP- 15 2.42 +/- 0.12 90.673% * 89.5747% (0.80 10.0 10.00 2.66 14.46) = 99.629% kept HA PRO 17 - QB ASP- 15 7.10 +/- 0.51 3.785% * 7.3689% (0.92 1.0 1.00 1.43 0.10) = 0.342% kept T HA ASP- 15 - HB3 ASP- 90 13.52 +/- 3.62 1.221% * 0.6936% (0.62 1.0 10.00 0.02 0.02) = 0.010% T HA ARG+ 47 - HB3 ASP- 90 12.66 +/- 1.73 0.857% * 0.8359% (0.75 1.0 10.00 0.02 0.02) = 0.009% T HA ARG+ 47 - QB ASP- 15 14.00 +/- 1.82 0.556% * 1.0796% (0.96 1.0 10.00 0.02 0.02) = 0.007% HA LEU 61 - HB3 ASP- 90 16.11 +/- 3.13 0.776% * 0.0694% (0.62 1.0 1.00 0.02 0.02) = 0.001% HA PRO 17 - HB3 ASP- 90 17.15 +/- 3.27 0.354% * 0.0800% (0.71 1.0 1.00 0.02 0.02) = 0.000% HA LEU 61 - QB ASP- 15 18.06 +/- 2.41 0.252% * 0.0896% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA THR 42 - HB3 ASP- 90 16.59 +/- 3.75 0.784% * 0.0216% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA THR 42 - QB ASP- 15 15.07 +/- 2.06 0.502% * 0.0279% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA SER 67 - QB ASP- 15 22.69 +/- 2.60 0.129% * 0.0896% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA SER 67 - HB3 ASP- 90 24.81 +/- 2.78 0.110% * 0.0694% (0.62 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 2.66, residual support = 14.5: O T QB ASP- 15 - HA ASP- 15 2.42 +/- 0.12 94.118% * 98.3690% (0.92 10.0 10.00 2.66 14.46) = 99.984% kept T HB3 ASP- 90 - HA ASP- 15 13.52 +/- 3.62 1.268% * 0.6894% (0.65 1.0 10.00 0.02 0.02) = 0.009% T HB3 ASP- 90 - HA ARG+ 47 12.66 +/- 1.73 0.889% * 0.3081% (0.29 1.0 10.00 0.02 0.02) = 0.003% T QB ASP- 15 - HA ARG+ 47 14.00 +/- 1.82 0.577% * 0.4396% (0.41 1.0 10.00 0.02 0.02) = 0.003% HB3 ASP- 63 - HA ARG+ 47 9.83 +/- 1.59 1.753% * 0.0125% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ASP- 15 21.10 +/- 2.76 0.172% * 0.0838% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ARG+ 47 12.64 +/- 1.33 0.787% * 0.0100% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 54 - HA ARG+ 47 20.28 +/- 1.26 0.173% * 0.0375% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 63 - HA ASP- 15 21.93 +/- 2.37 0.140% * 0.0279% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 30 - HA ASP- 15 22.69 +/- 1.92 0.123% * 0.0223% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.917, support = 5.42, residual support = 50.4: HN PHE 16 - QB ASP- 15 3.19 +/- 0.41 71.089% * 91.6194% (0.92 5.54 51.51) = 97.753% kept HD21 ASN 88 - HB3 ASP- 90 7.39 +/- 2.11 20.337% * 7.2548% (0.76 0.53 1.84) = 2.214% kept HD21 ASN 88 - QB ASP- 15 10.61 +/- 2.90 4.604% * 0.3514% (0.98 0.02 0.02) = 0.024% HN PHE 16 - HB3 ASP- 90 15.54 +/- 3.27 1.025% * 0.2562% (0.71 0.02 0.02) = 0.004% HN TYR 77 - QB ASP- 15 16.29 +/- 2.34 0.995% * 0.1474% (0.41 0.02 0.02) = 0.002% HN ASP- 75 - QB ASP- 15 19.70 +/- 2.27 0.476% * 0.0894% (0.25 0.02 0.02) = 0.001% HE21 GLN 56 - QB ASP- 15 17.75 +/- 3.26 0.734% * 0.0553% (0.15 0.02 0.02) = 0.001% HN TYR 77 - HB3 ASP- 90 23.80 +/- 1.68 0.190% * 0.1141% (0.32 0.02 0.02) = 0.000% HE21 GLN 56 - HB3 ASP- 90 20.88 +/- 4.40 0.408% * 0.0428% (0.12 0.02 0.02) = 0.000% HN ASP- 75 - HB3 ASP- 90 26.51 +/- 1.92 0.142% * 0.0692% (0.19 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.722, support = 4.58, residual support = 14.4: O HN ASP- 15 - QB ASP- 15 2.41 +/- 0.26 78.083% * 94.2033% (0.72 10.0 4.60 14.46) = 99.489% kept HN GLU- 89 - HB3 ASP- 90 4.90 +/- 0.48 11.116% * 2.2154% (0.14 1.0 2.52 16.02) = 0.333% kept HN ALA 13 - QB ASP- 15 7.43 +/- 0.73 4.063% * 3.1681% (0.56 1.0 0.86 0.02) = 0.174% kept HN GLU- 89 - QB ASP- 15 11.01 +/- 3.42 3.715% * 0.0227% (0.17 1.0 0.02 0.02) = 0.001% HN ALA 13 - HB3 ASP- 90 11.60 +/- 2.41 1.290% * 0.0569% (0.44 1.0 0.02 0.02) = 0.001% HN ASP- 15 - HB3 ASP- 90 14.79 +/- 3.29 0.537% * 0.0729% (0.56 1.0 0.02 0.02) = 0.001% HN SER 95 - QB ASP- 15 19.13 +/- 4.13 0.475% * 0.0683% (0.52 1.0 0.02 0.02) = 0.000% HN SER 95 - HB3 ASP- 90 14.51 +/- 1.61 0.463% * 0.0528% (0.41 1.0 0.02 0.02) = 0.000% HN LYS+ 69 - QB ASP- 15 22.39 +/- 2.17 0.160% * 0.0787% (0.61 1.0 0.02 0.02) = 0.000% HN LYS+ 69 - HB3 ASP- 90 25.60 +/- 2.46 0.099% * 0.0609% (0.47 1.0 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.877, support = 4.32, residual support = 47.2: QD PHE 16 - QB ASP- 15 3.54 +/- 0.68 54.006% * 64.8212% (0.89 4.58 51.51) = 86.156% kept QE PHE 91 - HB3 ASP- 90 6.14 +/- 1.29 16.540% * 33.6080% (0.77 2.75 20.33) = 13.681% kept HE1 HIS 80 - QB ASP- 15 9.16 +/- 2.49 12.392% * 0.2294% (0.72 0.02 0.02) = 0.070% QE PHE 91 - QB ASP- 15 12.01 +/- 3.60 6.437% * 0.3159% (1.00 0.02 0.02) = 0.050% HE1 HIS 80 - HB3 ASP- 90 10.77 +/- 2.98 3.819% * 0.1776% (0.56 0.02 0.02) = 0.017% HN ASP- 63 - HB3 ASP- 90 17.62 +/- 3.66 2.206% * 0.2314% (0.73 0.02 0.02) = 0.013% QD PHE 16 - HB3 ASP- 90 15.63 +/- 3.16 1.247% * 0.2194% (0.69 0.02 0.02) = 0.007% HN ASP- 63 - QB ASP- 15 19.80 +/- 2.11 0.507% * 0.2989% (0.94 0.02 0.02) = 0.004% HN MET 46 - HB3 ASP- 90 13.33 +/- 2.24 1.702% * 0.0428% (0.14 0.02 0.02) = 0.002% HN MET 46 - QB ASP- 15 13.93 +/- 1.06 1.145% * 0.0553% (0.17 0.02 0.02) = 0.002% Distance limit 4.05 A violated in 0 structures by 0.05 A, kept. Peak 1328 (3.59, 3.14, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 6.06, residual support = 154.3: T HD3 PRO 17 - HB2 PHE 16 2.67 +/- 0.50 98.997% * 99.8051% (0.93 10.00 6.06 154.32) = 99.999% kept HA LYS+ 32 - HB2 PHE 16 16.86 +/- 3.17 0.624% * 0.0555% (0.52 1.00 0.02 0.02) = 0.000% HA ALA 24 - HB2 PHE 16 21.53 +/- 1.02 0.232% * 0.1034% (0.96 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HB2 PHE 16 25.29 +/- 1.22 0.148% * 0.0360% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.01 A, kept. Peak 1329 (3.85, 3.14, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.93, support = 6.05, residual support = 154.3: T HD2 PRO 17 - HB2 PHE 16 2.82 +/- 0.76 89.678% * 99.0078% (0.93 10.00 6.06 154.32) = 99.970% kept HA VAL 39 - HB2 PHE 16 13.14 +/- 4.45 3.998% * 0.5695% (0.48 1.00 0.22 0.32) = 0.026% QB SER 95 - HB2 PHE 16 20.28 +/- 4.61 2.382% * 0.0593% (0.56 1.00 0.02 0.02) = 0.002% QB SER 103 - HB2 PHE 16 24.31 +/- 8.43 1.317% * 0.0939% (0.88 1.00 0.02 0.02) = 0.001% HB THR 41 - HB2 PHE 16 16.85 +/- 2.88 0.959% * 0.0593% (0.56 1.00 0.02 0.02) = 0.001% HA1 GLY 64 - HB2 PHE 16 23.81 +/- 1.57 0.252% * 0.0760% (0.71 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB2 PHE 16 18.47 +/- 1.72 0.595% * 0.0183% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 PHE 16 37.74 +/-11.11 0.222% * 0.0323% (0.30 1.00 0.02 0.02) = 0.000% HA LEU 68 - HB2 PHE 16 20.88 +/- 1.25 0.332% * 0.0183% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HB2 PHE 16 25.90 +/- 1.84 0.186% * 0.0261% (0.25 1.00 0.02 0.02) = 0.000% QB SER 113 - HB2 PHE 16 44.83 +/-10.87 0.080% * 0.0393% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 A, kept. Peak 1330 (3.59, 2.91, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.727, support = 6.38, residual support = 154.3: T HD3 PRO 17 - HB3 PHE 16 3.68 +/- 0.41 98.152% * 99.7838% (0.73 10.00 6.38 154.32) = 99.999% kept HA ALA 24 - HB3 PHE 16 22.66 +/- 1.13 0.448% * 0.1081% (0.79 1.00 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 PHE 16 17.43 +/- 3.29 1.114% * 0.0425% (0.31 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HB3 PHE 16 26.37 +/- 1.47 0.285% * 0.0656% (0.48 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.11 A, kept. Peak 1331 (3.85, 2.91, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.857, support = 6.38, residual support = 154.2: T HD2 PRO 17 - HB3 PHE 16 3.79 +/- 0.38 81.220% * 97.8038% (0.86 10.00 6.38 154.32) = 99.891% kept HA VAL 39 - HB3 PHE 16 13.23 +/- 4.61 4.302% * 1.7786% (0.44 1.00 0.71 0.32) = 0.096% QB SER 103 - HB3 PHE 16 24.30 +/- 8.37 6.595% * 0.0927% (0.81 1.00 0.02 0.02) = 0.008% QB SER 95 - HB3 PHE 16 20.53 +/- 4.43 4.056% * 0.0585% (0.51 1.00 0.02 0.02) = 0.003% HB THR 41 - HB3 PHE 16 16.85 +/- 3.15 1.508% * 0.0585% (0.51 1.00 0.02 0.02) = 0.001% HA1 GLY 64 - HB3 PHE 16 24.37 +/- 1.49 0.342% * 0.0751% (0.66 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HB3 PHE 16 18.21 +/- 1.51 0.818% * 0.0181% (0.16 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 PHE 16 37.78 +/-10.78 0.317% * 0.0319% (0.28 1.00 0.02 0.02) = 0.000% HA LEU 68 - HB3 PHE 16 21.86 +/- 1.35 0.454% * 0.0181% (0.16 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HB3 PHE 16 26.89 +/- 1.98 0.265% * 0.0258% (0.23 1.00 0.02 0.02) = 0.000% QB SER 113 - HB3 PHE 16 44.78 +/-10.68 0.123% * 0.0388% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.17 A, kept. Peak 1332 (3.59, 5.01, 55.13 ppm): 4 chemical-shift based assignments, quality = 0.638, support = 8.26, residual support = 154.3: O T HD3 PRO 17 - HA PHE 16 2.43 +/- 0.32 99.249% * 99.7838% (0.64 10.0 10.00 8.26 154.32) = 100.000% kept HA LYS+ 32 - HA PHE 16 16.40 +/- 3.37 0.466% * 0.0425% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA ALA 24 - HA PHE 16 21.22 +/- 1.09 0.173% * 0.1081% (0.69 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HA PHE 16 25.03 +/- 1.38 0.112% * 0.0656% (0.42 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 8.26, residual support = 154.3: O T HD2 PRO 17 - HA PHE 16 2.33 +/- 0.41 93.293% * 99.5239% (0.75 10.0 10.00 8.26 154.32) = 99.994% kept QB SER 103 - HA PHE 16 23.98 +/- 8.09 4.281% * 0.0944% (0.71 1.0 1.00 0.02 0.02) = 0.004% HA VAL 39 - HA PHE 16 13.54 +/- 4.35 0.704% * 0.0512% (0.39 1.0 1.00 0.02 0.32) = 0.000% QB SER 95 - HA PHE 16 19.72 +/- 3.82 0.531% * 0.0596% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HA PHE 16 16.93 +/- 3.05 0.334% * 0.0596% (0.45 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HA PHE 16 22.91 +/- 1.64 0.124% * 0.0764% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA PHE 16 17.53 +/- 1.64 0.311% * 0.0184% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HA PHE 16 20.21 +/- 1.31 0.202% * 0.0184% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA PHE 16 37.52 +/-10.87 0.094% * 0.0325% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA PHE 16 25.33 +/- 1.94 0.095% * 0.0262% (0.20 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HA PHE 16 44.64 +/-10.85 0.033% * 0.0395% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.01 A, kept. Peak 1334 (7.62, 3.14, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 6.47, residual support = 140.1: O HN PHE 16 - HB2 PHE 16 3.58 +/- 0.32 95.333% * 99.7894% (0.88 10.0 6.47 140.13) = 99.997% kept HD21 ASN 88 - HB2 PHE 16 14.77 +/- 2.98 1.753% * 0.1103% (0.97 1.0 0.02 0.02) = 0.002% HN TYR 77 - HB2 PHE 16 15.27 +/- 1.27 1.408% * 0.0499% (0.44 1.0 0.02 0.02) = 0.001% HN ASP- 75 - HB2 PHE 16 19.16 +/- 1.42 0.706% * 0.0309% (0.27 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - HB2 PHE 16 19.69 +/- 2.86 0.800% * 0.0195% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.01 A, kept. Peak 1335 (7.26, 3.14, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.882, support = 6.55, residual support = 140.1: O QD PHE 16 - HB2 PHE 16 2.53 +/- 0.10 93.388% * 99.7385% (0.88 10.0 6.55 140.13) = 99.997% kept QE PHE 91 - HB2 PHE 16 15.21 +/- 4.54 1.626% * 0.0719% (0.64 1.0 0.02 0.02) = 0.001% HE1 HIS 80 - HB2 PHE 16 11.78 +/- 2.76 4.479% * 0.0248% (0.22 1.0 0.02 0.02) = 0.001% HN MET 46 - HB2 PHE 16 16.71 +/- 1.29 0.364% * 0.0719% (0.64 1.0 0.02 0.02) = 0.000% HN ASP- 63 - HB2 PHE 16 22.59 +/- 1.49 0.143% * 0.0929% (0.82 1.0 0.02 0.02) = 0.000% Distance limit 3.54 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 = 7.17, residual support = 140.1: O HN PHE 16 - HB3 PHE 16 2.96 +/- 0.32 97.512% * 99.7894% (0.81 10.0 7.17 140.13) = 99.998% kept HD21 ASN 88 - HB3 PHE 16 14.17 +/- 2.97 1.106% * 0.1103% (0.90 1.0 0.02 0.02) = 0.001% HN TYR 77 - HB3 PHE 16 16.57 +/- 1.31 0.627% * 0.0499% (0.41 1.0 0.02 0.02) = 0.000% HN ASP- 75 - HB3 PHE 16 20.46 +/- 1.44 0.341% * 0.0309% (0.25 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - HB3 PHE 16 20.23 +/- 2.93 0.415% * 0.0195% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.54 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 = 140.1: QE PHE 16 - HB3 PHE 16 4.44 +/- 0.03 92.700% * 99.0572% (0.79 3.68 140.13) = 99.970% kept HD22 ASN 12 - HB3 PHE 16 13.29 +/- 1.54 4.062% * 0.5189% (0.76 0.02 0.02) = 0.023% HN VAL 38 - HB3 PHE 16 15.73 +/- 3.02 2.756% * 0.2119% (0.31 0.02 0.02) = 0.006% HN LYS+ 66 - HB3 PHE 16 26.12 +/- 1.72 0.482% * 0.2119% (0.31 0.02 0.02) = 0.001% Distance limit 3.97 A violated in 0 structures by 0.47 A, kept. Peak 1338 (7.27, 2.91, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 7.13, residual support = 140.1: O QD PHE 16 - HB3 PHE 16 2.34 +/- 0.12 94.917% * 99.7253% (0.91 10.0 7.13 140.13) = 99.997% kept QE PHE 91 - HB3 PHE 16 15.04 +/- 4.49 1.754% * 0.0923% (0.84 1.0 0.02 0.02) = 0.002% HE1 HIS 80 - HB3 PHE 16 11.72 +/- 2.61 2.947% * 0.0486% (0.44 1.0 0.02 0.02) = 0.002% HN ASP- 63 - HB3 PHE 16 23.07 +/- 1.44 0.107% * 0.0997% (0.91 1.0 0.02 0.02) = 0.000% HN MET 46 - HB3 PHE 16 16.74 +/- 1.01 0.276% * 0.0341% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.45, support = 0.02, residual support = 0.02: HN LEU 7 - HB3 PHE 16 14.83 +/- 0.82 79.447% * 48.0565% (0.44 0.02 0.02) = 78.148% kept HN SER 27 - HB3 PHE 16 23.39 +/- 1.04 20.553% * 51.9435% (0.48 0.02 0.02) = 21.852% kept Distance limit 4.07 A violated in 20 structures by 10.60 A, eliminated. Peak unassigned. Peak 1340 (7.62, 5.01, 55.13 ppm): 5 chemical-shift based assignments, quality = 0.714, support = 7.7, residual support = 140.1: O HN PHE 16 - HA PHE 16 2.91 +/- 0.03 96.893% * 99.7894% (0.71 10.0 7.70 140.13) = 99.998% kept HD21 ASN 88 - HA PHE 16 13.49 +/- 2.95 1.409% * 0.1103% (0.79 1.0 0.02 0.02) = 0.002% HN TYR 77 - HA PHE 16 15.02 +/- 1.20 0.769% * 0.0499% (0.36 1.0 0.02 0.02) = 0.000% HN ASP- 75 - HA PHE 16 18.92 +/- 1.36 0.387% * 0.0309% (0.22 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - HA PHE 16 18.21 +/- 2.69 0.543% * 0.0195% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.68 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 = 88.1: O T HD3 PRO 17 - HG2 PRO 17 2.54 +/- 0.29 99.094% * 99.7838% (0.80 10.0 10.00 6.06 88.10) = 99.999% kept HA ALA 24 - HG2 PRO 17 19.10 +/- 1.69 0.265% * 0.1081% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 32 - HG2 PRO 17 16.47 +/- 3.40 0.499% * 0.0425% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 25 - HG2 PRO 17 23.21 +/- 1.53 0.142% * 0.0656% (0.53 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.376, support = 5.22, residual support = 87.6: O T HA PRO 17 - HG2 PRO 17 3.95 +/- 0.04 90.410% * 94.3154% (0.38 10.0 10.00 5.24 88.10) = 99.474% kept HA ASP- 15 - HG2 PRO 17 8.78 +/- 0.52 8.570% * 5.2343% (0.53 1.0 1.00 0.79 0.10) = 0.523% kept HA THR 42 - HG2 PRO 17 19.13 +/- 2.37 0.925% * 0.2491% (0.99 1.0 1.00 0.02 0.02) = 0.003% HA TRP 117 - HG2 PRO 17 62.11 +/-14.86 0.096% * 0.2012% (0.80 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.14 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 = 6.47, residual support = 154.3: HA PHE 16 - HG2 PRO 17 4.60 +/- 0.20 100.000% *100.0000% (0.99 6.47 154.32) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.22 A, kept. Peak 1344 (4.62, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.376, support = 4.66, residual support = 87.6: O HA PRO 17 - HG3 PRO 17 3.90 +/- 0.04 89.967% * 94.3154% (0.38 10.0 4.68 88.10) = 99.443% kept HA ASP- 15 - HG3 PRO 17 8.41 +/- 0.27 9.040% * 5.2343% (0.53 1.0 0.79 0.10) = 0.555% kept HA THR 42 - HG3 PRO 17 19.11 +/- 2.45 0.904% * 0.2491% (0.99 1.0 0.02 0.02) = 0.003% HA TRP 117 - HG3 PRO 17 61.77 +/-14.97 0.090% * 0.2012% (0.80 1.0 0.02 0.02) = 0.000% Distance limit 4.17 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 = 5.91, residual support = 154.3: HA PHE 16 - HG3 PRO 17 4.35 +/- 0.13 100.000% *100.0000% (0.99 5.91 154.32) = 100.000% kept Distance limit 4.34 A violated in 0 structures by 0.05 A, kept. Peak 1346 (1.01, 1.98, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.949, support = 0.02, residual support = 0.02: QG2 THR 10 - HG2 PRO 17 9.18 +/- 1.69 34.695% * 19.9786% (1.00 0.02 0.02) = 38.765% kept QG1 VAL 38 - HG2 PRO 17 12.14 +/- 3.78 23.710% * 19.9570% (1.00 0.02 0.02) = 26.463% kept QG1 VAL 43 - HG2 PRO 17 13.64 +/- 2.55 11.758% * 19.3027% (0.96 0.02 0.02) = 12.693% kept QG2 THR 106 - HG2 PRO 17 29.15 +/-10.23 11.597% * 19.3027% (0.96 0.02 0.02) = 12.519% kept QG2 THR 62 - HG2 PRO 17 17.00 +/- 2.49 6.401% * 15.2856% (0.76 0.02 0.02) = 5.472% kept QG2 THR 41 - HG2 PRO 17 15.66 +/- 2.55 11.839% * 6.1734% (0.31 0.02 0.02) = 4.088% kept Distance limit 3.90 A violated in 20 structures by 4.12 A, eliminated. Peak unassigned. Peak 1347 (1.58, 1.98, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.896, support = 0.02, residual support = 0.02: T HG3 LYS+ 34 - HG2 PRO 17 17.33 +/- 1.88 9.072% * 62.3818% (0.99 10.00 0.02 0.02) = 61.451% kept HG2 ARG+ 47 - HG2 PRO 17 14.83 +/- 2.52 12.654% * 6.0740% (0.96 1.00 0.02 0.02) = 8.346% kept HB2 LEU 57 - HG2 PRO 17 14.63 +/- 3.45 13.851% * 5.4595% (0.87 1.00 0.02 0.02) = 8.211% kept QD LYS+ 58 - HG2 PRO 17 15.87 +/- 2.41 10.081% * 6.1693% (0.98 1.00 0.02 0.02) = 6.753% kept HB3 GLN 49 - HG2 PRO 17 12.62 +/- 3.07 20.994% * 2.8217% (0.45 1.00 0.02 0.02) = 6.433% kept HB3 LYS+ 58 - HG2 PRO 17 15.31 +/- 2.92 11.150% * 2.9163% (0.46 1.00 0.02 0.02) = 3.531% kept QD LYS+ 69 - HG2 PRO 17 20.27 +/- 1.84 5.323% * 3.5633% (0.57 1.00 0.02 0.02) = 2.060% kept QD LYS+ 66 - HG2 PRO 17 21.42 +/- 2.32 4.518% * 2.5875% (0.41 1.00 0.02 0.02) = 1.269% kept HB3 LEU 37 - HG2 PRO 17 19.19 +/- 2.26 7.497% * 1.2456% (0.20 1.00 0.02 0.02) = 1.014% kept QB ARG+ 115 - HG2 PRO 17 50.67 +/-12.16 0.799% * 5.8100% (0.92 1.00 0.02 0.02) = 0.504% kept HB3 LYS+ 69 - HG2 PRO 17 21.93 +/- 2.21 4.061% * 0.9711% (0.15 1.00 0.02 0.02) = 0.428% kept Distance limit 3.54 A violated in 20 structures by 6.83 A, eliminated. Peak unassigned. Peak 1348 (1.01, 1.85, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.984, support = 0.02, residual support = 0.02: T QG2 THR 10 - HG3 PRO 17 8.84 +/- 1.73 41.543% * 74.4890% (1.00 10.00 0.02 0.02) = 89.485% kept QG1 VAL 38 - HG3 PRO 17 12.40 +/- 3.74 23.496% * 5.9647% (0.80 1.00 0.02 0.02) = 4.053% kept QG2 THR 106 - HG3 PRO 17 28.69 +/-10.49 13.849% * 7.0464% (0.95 1.00 0.02 0.02) = 2.822% kept QG1 VAL 43 - HG3 PRO 17 13.57 +/- 2.75 13.227% * 5.1168% (0.69 1.00 0.02 0.02) = 1.957% kept QG2 THR 62 - HG3 PRO 17 16.56 +/- 2.54 7.885% * 7.3831% (0.99 1.00 0.02 0.02) = 1.684% kept Distance limit 3.61 A violated in 19 structures by 4.38 A, eliminated. Peak unassigned. Peak 1349 (1.82, 4.63, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.794, support = 0.02, residual support = 0.02: HG LEU 35 - HA PRO 17 10.52 +/- 3.83 29.825% * 23.4559% (0.85 0.02 0.02) = 35.336% kept HB2 LEU 35 - HA PRO 17 11.37 +/- 3.41 21.862% * 23.4559% (0.85 0.02 0.02) = 25.901% kept HB3 MET 46 - HA PRO 17 12.13 +/- 1.96 17.778% * 25.3531% (0.92 0.02 0.02) = 22.766% kept HB2 LEU 50 - HA PRO 17 12.35 +/- 1.57 18.181% * 10.4461% (0.38 0.02 0.02) = 9.593% kept HG2 LYS+ 32 - HA PRO 17 15.50 +/- 2.98 8.290% * 13.3685% (0.48 0.02 0.02) = 5.598% kept QB GLU- 3 - HA PRO 17 19.55 +/- 0.79 4.065% * 3.9206% (0.14 0.02 0.02) = 0.805% kept Distance limit 3.14 A violated in 20 structures by 5.12 A, eliminated. Peak unassigned. Peak 1350 (1.99, 4.63, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.792, support = 5.12, residual support = 85.1: O T HG2 PRO 17 - HA PRO 17 3.95 +/- 0.04 55.479% * 92.0433% (0.80 10.0 10.00 5.24 88.10) = 96.526% kept HB ILE 9 - HA PRO 17 5.44 +/- 1.30 29.059% * 6.0399% (0.60 1.0 1.00 1.76 0.41) = 3.318% kept HB2 GLU- 19 - HA PRO 17 8.80 +/- 0.27 5.107% * 1.5206% (0.83 1.0 1.00 0.32 0.02) = 0.147% kept HG3 MET 46 - HA PRO 17 11.75 +/- 1.93 3.036% * 0.0436% (0.38 1.0 1.00 0.02 0.02) = 0.003% QG MET 102 - HA PRO 17 22.37 +/- 8.03 1.499% * 0.0811% (0.70 1.0 1.00 0.02 0.02) = 0.002% HB3 MET 26 - HA PRO 17 17.26 +/- 1.39 0.708% * 0.1024% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - HA PRO 17 14.72 +/- 1.98 1.276% * 0.0516% (0.45 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - HA PRO 17 15.18 +/- 1.92 1.222% * 0.0265% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB3 GLU- 36 - HA PRO 17 14.83 +/- 2.49 1.316% * 0.0236% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB2 LYS+ 33 - HA PRO 17 17.74 +/- 2.12 0.697% * 0.0436% (0.38 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 23 - HA PRO 17 17.97 +/- 0.89 0.602% * 0.0236% (0.20 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.78 A, kept. Peak 1351 (2.90, 3.85, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.404, support = 6.38, residual support = 154.3: T HB3 PHE 16 - HD2 PRO 17 3.79 +/- 0.38 93.444% * 98.8509% (0.40 10.00 6.38 154.32) = 99.988% kept HB2 ASP- 54 - HD2 PRO 17 18.43 +/- 3.37 1.670% * 0.2383% (0.98 1.00 0.02 0.02) = 0.004% HB3 TYR 100 - HD2 PRO 17 23.53 +/- 8.24 2.078% * 0.0989% (0.40 1.00 0.02 0.02) = 0.002% HE3 LYS+ 33 - HD2 PRO 17 21.49 +/- 2.33 0.620% * 0.2399% (0.98 1.00 0.02 0.02) = 0.002% HD3 ARG+ 74 - HD2 PRO 17 19.83 +/- 1.65 0.745% * 0.1925% (0.79 1.00 0.02 0.02) = 0.002% HB2 ASP- 30 - HD2 PRO 17 22.02 +/- 1.32 0.551% * 0.1265% (0.52 1.00 0.02 0.02) = 0.001% HB2 ASP- 63 - HD2 PRO 17 23.09 +/- 2.09 0.504% * 0.1265% (0.52 1.00 0.02 0.02) = 0.001% HB2 ASP- 70 - HD2 PRO 17 24.64 +/- 1.61 0.387% * 0.1265% (0.52 1.00 0.02 0.02) = 0.001% Distance limit 4.05 A violated in 0 structures by 0.05 A, kept. Peak 1352 (3.13, 3.85, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.822, support = 6.06, residual support = 154.3: T HB2 PHE 16 - HD2 PRO 17 2.82 +/- 0.76 99.171% * 99.9274% (0.82 10.00 6.06 154.32) = 99.999% kept HA VAL 73 - HD2 PRO 17 16.17 +/- 1.66 0.829% * 0.0726% (0.60 1.00 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 0 structures by 0.01 A, kept. Peak 1353 (2.91, 3.59, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.628, support = 6.38, residual support = 154.3: T HB3 PHE 16 - HD3 PRO 17 3.68 +/- 0.41 94.419% * 99.2831% (0.63 10.00 6.38 154.32) = 99.995% kept HB2 ASP- 54 - HD3 PRO 17 18.47 +/- 3.31 1.317% * 0.1165% (0.74 1.00 0.02 0.02) = 0.002% HD3 ARG+ 74 - HD3 PRO 17 19.74 +/- 1.80 0.730% * 0.1296% (0.82 1.00 0.02 0.02) = 0.001% HE3 LYS+ 33 - HD3 PRO 17 21.58 +/- 2.28 0.548% * 0.1127% (0.71 1.00 0.02 0.02) = 0.001% HB2 ASP- 30 - HD3 PRO 17 22.00 +/- 1.29 0.479% * 0.1127% (0.71 1.00 0.02 0.02) = 0.001% HB2 ASP- 63 - HD3 PRO 17 23.20 +/- 2.12 0.449% * 0.1127% (0.71 1.00 0.02 0.02) = 0.001% HB2 ASP- 70 - HD3 PRO 17 24.62 +/- 1.73 0.352% * 0.1127% (0.71 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HD3 PRO 17 23.99 +/- 8.30 1.706% * 0.0200% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.09 A, kept. Peak 1354 (3.14, 3.59, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.82, support = 6.06, residual support = 154.3: T HB2 PHE 16 - HD3 PRO 17 2.67 +/- 0.50 99.414% * 99.9750% (0.82 10.00 6.06 154.32) = 100.000% kept HA VAL 73 - HD3 PRO 17 16.12 +/- 1.78 0.586% * 0.0250% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 8.26, residual support = 154.3: O T HA PHE 16 - HD3 PRO 17 2.43 +/- 0.32 100.000% *100.0000% (0.82 10.0 10.00 8.26 154.32) = 100.000% kept Distance limit 3.09 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 = 8.26, residual support = 154.3: O T HA PHE 16 - HD2 PRO 17 2.33 +/- 0.41 100.000% *100.0000% (0.98 10.0 10.00 8.26 154.32) = 100.000% kept Distance limit 2.99 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 = 0.757, support = 6.56, residual support = 85.0: O HA PRO 17 - HD2 PRO 17 3.86 +/- 0.09 79.799% * 84.7778% (0.75 10.0 1.00 6.69 88.10) = 96.437% kept HA ASP- 15 - HD2 PRO 17 6.61 +/- 0.60 16.877% * 14.7973% (0.88 1.0 1.00 2.97 0.10) = 3.560% kept T HA SER 67 - HD2 PRO 17 23.05 +/- 1.74 0.404% * 0.2195% (0.19 1.0 10.00 0.02 0.02) = 0.001% HA THR 42 - HD2 PRO 17 18.31 +/- 2.14 0.861% * 0.0962% (0.85 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 47 - HD2 PRO 17 15.91 +/- 1.79 1.308% * 0.0416% (0.37 1.0 1.00 0.02 0.02) = 0.001% HA LEU 61 - HD2 PRO 17 19.52 +/- 2.01 0.691% * 0.0220% (0.19 1.0 1.00 0.02 0.02) = 0.000% HA TRP 117 - HD2 PRO 17 61.54 +/-14.18 0.061% * 0.0456% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.77 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 = 0.632, support = 6.58, residual support = 85.3: O HA PRO 17 - HD3 PRO 17 3.90 +/- 0.09 81.400% * 84.8641% (0.63 10.0 6.70 88.10) = 96.825% kept HA ASP- 15 - HD3 PRO 17 6.87 +/- 0.40 15.183% * 14.9083% (0.74 1.0 2.99 0.10) = 3.173% kept HA THR 42 - HD3 PRO 17 18.45 +/- 2.19 0.904% * 0.0963% (0.71 1.0 0.02 0.02) = 0.001% HA ARG+ 47 - HD3 PRO 17 16.14 +/- 1.68 1.310% * 0.0417% (0.31 1.0 0.02 0.02) = 0.001% HA LEU 61 - HD3 PRO 17 19.71 +/- 2.07 0.708% * 0.0220% (0.16 1.0 0.02 0.02) = 0.000% HA SER 67 - HD3 PRO 17 23.02 +/- 1.69 0.426% * 0.0220% (0.16 1.0 0.02 0.02) = 0.000% HA TRP 117 - HD3 PRO 17 61.43 +/-14.48 0.070% * 0.0457% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.75 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 = 3.97, residual support = 11.6: O HN MET 18 - HA PRO 17 2.26 +/- 0.07 99.401% * 99.8879% (0.90 10.0 3.97 11.63) = 100.000% kept HN TYR 5 - HA PRO 17 15.07 +/- 0.76 0.346% * 0.0983% (0.89 1.0 0.02 0.02) = 0.000% HN THR 62 - HA PRO 17 17.77 +/- 1.91 0.253% * 0.0138% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.01 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 = 4.42, residual support = 11.6: HN MET 18 - HG2 PRO 17 5.21 +/- 0.20 96.868% * 99.6428% (0.96 4.42 11.63) = 99.988% kept HN TYR 5 - HG2 PRO 17 16.60 +/- 1.17 3.132% * 0.3572% (0.76 0.02 0.02) = 0.012% Distance limit 5.23 A violated in 0 structures by 0.09 A, kept. Peak 1361 (7.26, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.793, support = 7.62, residual support = 154.1: QD PHE 16 - HD3 PRO 17 3.94 +/- 0.49 75.709% * 97.0198% (0.79 7.63 154.32) = 99.838% kept QE PHE 91 - HD3 PRO 17 15.08 +/- 4.38 4.014% * 2.5172% (0.63 0.25 0.02) = 0.137% kept HE1 HIS 80 - HD3 PRO 17 11.06 +/- 3.07 18.713% * 0.0813% (0.25 0.02 0.02) = 0.021% HN MET 46 - HD3 PRO 17 16.90 +/- 1.45 1.077% * 0.1386% (0.43 0.02 0.02) = 0.002% HN ASP- 63 - HD3 PRO 17 21.68 +/- 1.88 0.487% * 0.2431% (0.76 0.02 0.02) = 0.002% Distance limit 4.79 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 = 0.531, support = 6.38, residual support = 154.2: HN PHE 16 - HD3 PRO 17 4.89 +/- 0.11 86.960% * 98.7691% (0.53 6.38 154.32) = 99.950% kept HD21 ASN 88 - HD3 PRO 17 15.28 +/- 2.94 3.861% * 0.4525% (0.78 0.02 0.02) = 0.020% HN TYR 77 - HD3 PRO 17 13.64 +/- 1.33 4.504% * 0.3473% (0.60 0.02 0.02) = 0.018% HN ASP- 75 - HD3 PRO 17 17.56 +/- 1.50 2.093% * 0.2516% (0.43 0.02 0.02) = 0.006% HE21 GLN 56 - HD3 PRO 17 17.81 +/- 3.00 2.582% * 0.1795% (0.31 0.02 0.02) = 0.005% Distance limit 5.27 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 = 0.558, support = 7.59, residual support = 153.4: QD PHE 16 - HD2 PRO 17 4.07 +/- 0.54 78.402% * 94.7089% (0.56 7.63 154.32) = 99.435% kept QE PHE 91 - HD2 PRO 17 14.61 +/- 4.61 7.965% * 4.5779% (0.82 0.25 0.02) = 0.488% kept HE1 HIS 80 - HD2 PRO 17 10.76 +/- 2.81 13.001% * 0.4296% (0.96 0.02 0.02) = 0.075% HN ASP- 63 - HD2 PRO 17 21.53 +/- 1.88 0.631% * 0.2835% (0.64 0.02 0.02) = 0.002% Distance limit 5.11 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 = 154.3: HN PHE 16 - HD2 PRO 17 4.77 +/- 0.16 90.634% * 99.6217% (0.98 6.38 154.32) = 99.985% kept HD21 ASN 88 - HD2 PRO 17 14.88 +/- 3.02 4.010% * 0.2607% (0.82 0.02 0.02) = 0.012% HN TYR 77 - HD2 PRO 17 13.80 +/- 1.14 4.093% * 0.0695% (0.22 0.02 0.02) = 0.003% HN GLY 72 - HD2 PRO 17 20.38 +/- 1.75 1.263% * 0.0482% (0.15 0.02 0.02) = 0.001% Distance limit 5.20 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 = 0.698, support = 2.97, residual support = 45.1: HG2 GLU- 19 - HA MET 18 3.83 +/- 0.15 52.067% * 91.2316% (0.71 3.00 45.65) = 98.634% kept HB2 GLN 49 - HA ARG+ 47 7.14 +/- 0.64 8.960% * 6.6041% (0.13 1.20 3.26) = 1.229% kept HB VAL 84 - HA ARG+ 47 4.77 +/- 1.00 32.833% * 0.1205% (0.14 0.02 25.58) = 0.082% HB3 TYR 22 - HA MET 18 11.63 +/- 0.46 1.903% * 0.6310% (0.73 0.02 0.02) = 0.025% HB2 GLN 49 - HA MET 18 13.12 +/- 1.58 1.503% * 0.5584% (0.65 0.02 0.02) = 0.017% HB VAL 84 - HA MET 18 18.36 +/- 1.93 0.532% * 0.6090% (0.71 0.02 0.02) = 0.007% HB3 TYR 22 - HA ARG+ 47 12.99 +/- 1.25 1.548% * 0.1249% (0.14 0.02 0.02) = 0.004% HG2 GLU- 19 - HA ARG+ 47 17.20 +/- 1.54 0.654% * 0.1205% (0.14 0.02 0.02) = 0.002% Distance limit 3.53 A violated in 0 structures by 0.28 A, kept. Peak 1367 (2.02, 4.68, 54.81 ppm): 28 chemical-shift based assignments, quality = 0.698, support = 3.31, residual support = 35.4: O T QB MET 18 - HA MET 18 2.43 +/- 0.15 53.352% * 86.5412% (0.71 10.0 10.00 3.31 35.23) = 98.349% kept HB ILE 9 - HA MET 18 6.27 +/- 1.46 7.047% * 4.6093% (0.33 1.0 1.00 2.25 36.38) = 0.692% kept HG3 MET 46 - HA ARG+ 47 5.30 +/- 0.97 7.146% * 2.7687% (0.10 1.0 1.00 4.45 78.50) = 0.421% kept HB2 GLU- 19 - HA MET 18 5.73 +/- 0.04 4.174% * 4.0119% (0.17 1.0 1.00 3.94 45.65) = 0.357% kept HG3 GLU- 60 - HA ARG+ 47 5.96 +/- 1.95 6.942% * 1.0591% (0.13 1.0 1.00 1.35 0.18) = 0.157% kept QB LYS+ 99 - HA MET 18 19.97 +/- 8.30 7.199% * 0.0913% (0.74 1.0 1.00 0.02 0.02) = 0.014% HB ILE 79 - HA MET 18 8.38 +/- 0.91 1.580% * 0.0913% (0.74 1.0 1.00 0.02 0.02) = 0.003% T QB MET 18 - HA ARG+ 47 12.25 +/- 1.92 0.597% * 0.1713% (0.14 1.0 10.00 0.02 0.02) = 0.002% HG3 GLN 49 - HA ARG+ 47 6.82 +/- 1.44 3.791% * 0.0103% (0.08 1.0 1.00 0.02 3.26) = 0.001% HG3 MET 46 - HA MET 18 13.13 +/- 2.28 0.578% * 0.0628% (0.51 1.0 1.00 0.02 0.02) = 0.001% HB VAL 97 - HA MET 18 21.85 +/- 6.92 0.356% * 0.0764% (0.62 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - HA MET 18 20.99 +/- 5.95 0.372% * 0.0699% (0.57 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - HA MET 18 13.92 +/- 1.84 0.344% * 0.0555% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - HA ARG+ 47 10.09 +/- 1.13 0.989% * 0.0181% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HA MET 18 14.58 +/- 1.39 0.286% * 0.0518% (0.42 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA MET 18 17.78 +/- 1.83 0.158% * 0.0794% (0.65 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA MET 18 22.96 +/- 8.67 0.391% * 0.0312% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA ARG+ 47 15.74 +/- 4.25 0.615% * 0.0138% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA ARG+ 47 11.75 +/- 1.60 0.676% * 0.0110% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA ARG+ 47 10.66 +/- 1.51 0.861% * 0.0081% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HA ARG+ 47 16.61 +/- 4.57 0.400% * 0.0151% (0.12 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HA ARG+ 47 16.08 +/- 3.72 0.300% * 0.0181% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA ARG+ 47 19.67 +/- 5.88 0.798% * 0.0062% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA MET 18 16.97 +/- 1.19 0.167% * 0.0141% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HA ARG+ 47 13.01 +/- 1.89 0.667% * 0.0028% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA MET 18 53.17 +/-13.18 0.012% * 0.0897% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA ARG+ 47 17.59 +/- 1.91 0.185% * 0.0040% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA ARG+ 47 49.76 +/-11.97 0.019% * 0.0177% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.158, support = 3.03, residual support = 35.4: O T QB MET 18 - QG MET 18 2.08 +/- 0.04 59.951% * 64.8747% (0.17 10.0 10.00 3.00 35.23) = 85.273% kept T HB ILE 9 - QG MET 18 4.65 +/- 1.72 21.536% * 30.7469% (0.08 1.0 10.00 3.20 36.38) = 14.518% kept HB2 GLU- 19 - QG MET 18 6.67 +/- 0.74 2.294% * 3.2277% (0.04 1.0 1.00 4.23 45.65) = 0.162% kept T HB ILE 79 - QG MET 18 7.62 +/- 1.29 1.748% * 0.6843% (0.18 1.0 10.00 0.02 0.02) = 0.026% QB LYS+ 99 - QG MET 18 16.80 +/- 7.31 10.846% * 0.0684% (0.18 1.0 1.00 0.02 0.02) = 0.016% HG3 MET 46 - QG MET 18 9.97 +/- 2.13 0.850% * 0.0471% (0.12 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - QG MET 18 17.95 +/- 5.39 0.719% * 0.0524% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB VAL 97 - QG MET 18 18.53 +/- 6.15 0.505% * 0.0573% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - QG MET 18 11.22 +/- 2.09 0.650% * 0.0416% (0.11 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 49 - QG MET 18 12.69 +/- 1.47 0.296% * 0.0388% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - QG MET 18 15.26 +/- 1.92 0.173% * 0.0595% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QG MET 18 19.71 +/- 7.24 0.229% * 0.0234% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - QG MET 18 14.58 +/- 1.31 0.195% * 0.0106% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG MET 18 46.49 +/-11.11 0.009% * 0.0672% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 0.165, support = 3.21, residual support = 13.4: HG3 LYS+ 20 - QG MET 18 4.95 +/- 1.99 26.746% * 26.8393% (0.17 3.00 10.22) = 43.348% kept QG2 THR 10 - QG MET 18 6.76 +/- 1.55 9.934% * 42.8499% (0.16 5.11 25.86) = 25.703% kept QG2 THR 11 - QG MET 18 5.10 +/- 2.12 22.975% * 15.2291% (0.16 1.83 6.46) = 21.129% kept HB3 LYS+ 20 - QG MET 18 5.83 +/- 1.36 10.945% * 14.5994% (0.13 2.17 10.22) = 9.649% kept QG2 THR 14 - QG MET 18 4.47 +/- 1.70 25.174% * 0.0975% (0.10 0.02 0.02) = 0.148% kept HG3 ARG+ 78 - QG MET 18 8.59 +/- 1.40 2.508% * 0.0762% (0.07 0.02 0.02) = 0.012% HG3 LYS+ 32 - QG MET 18 13.35 +/- 3.13 0.948% * 0.1274% (0.12 0.02 0.02) = 0.007% HB3 LEU 68 - QG MET 18 14.84 +/- 0.99 0.460% * 0.0762% (0.07 0.02 0.02) = 0.002% QG2 THR 2 - QG MET 18 16.91 +/- 1.25 0.310% * 0.1050% (0.10 0.02 0.02) = 0.002% Distance limit 3.90 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 = 0.168, support = 3.96, residual support = 34.4: QD1 ILE 9 - QG MET 18 4.03 +/- 1.28 30.236% * 31.4573% (0.17 1.00 3.68 36.38) = 43.695% kept QG2 ILE 9 - QG MET 18 4.54 +/- 1.43 24.926% * 33.4937% (0.18 1.00 3.79 36.38) = 38.355% kept QG2 THR 10 - QG MET 18 6.76 +/- 1.55 11.836% * 32.3442% (0.13 1.00 5.11 25.86) = 17.587% kept T QD1 LEU 68 - QG MET 18 11.02 +/- 1.29 1.480% * 1.3547% (0.14 10.00 0.02 0.02) = 0.092% QG2 VAL 39 - QG MET 18 7.55 +/- 2.91 10.882% * 0.1773% (0.18 1.00 0.02 0.02) = 0.089% T QD1 LEU 7 - QG MET 18 8.30 +/- 0.98 4.699% * 0.3508% (0.04 10.00 0.02 0.02) = 0.076% QG2 ILE 79 - QG MET 18 6.76 +/- 1.30 8.945% * 0.1590% (0.16 1.00 0.02 0.02) = 0.065% QD2 LEU 37 - QG MET 18 9.22 +/- 2.17 3.212% * 0.1218% (0.12 1.00 0.02 0.02) = 0.018% QG2 VAL 84 - QG MET 18 11.62 +/- 1.62 1.315% * 0.1636% (0.17 1.00 0.02 0.02) = 0.010% QG1 VAL 84 - QG MET 18 12.94 +/- 1.51 0.922% * 0.1757% (0.18 1.00 0.02 0.02) = 0.007% QD1 LEU 50 - QG MET 18 11.87 +/- 1.69 1.151% * 0.0665% (0.07 1.00 0.02 0.02) = 0.004% HG LEU 71 - QG MET 18 17.39 +/- 1.50 0.397% * 0.1355% (0.14 1.00 0.02 0.02) = 0.002% Distance limit 4.09 A violated in 0 structures by 0.08 A, kept. Peak 1371 (1.02, 2.03, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.951, support = 6.56, residual support = 25.6: T QG2 THR 10 - QB MET 18 6.57 +/- 1.72 36.131% * 97.7126% (0.96 10.00 6.61 25.86) = 99.170% kept T QG1 VAL 38 - QB MET 18 6.07 +/- 3.21 43.828% * 0.5534% (0.54 10.00 0.02 0.02) = 0.681% kept T QG2 THR 62 - QB MET 18 14.18 +/- 1.43 2.866% * 0.9433% (0.92 10.00 0.02 0.02) = 0.076% T QG2 THR 106 - QB MET 18 24.73 +/- 7.82 2.612% * 0.7470% (0.73 10.00 0.02 0.02) = 0.055% QG1 VAL 43 - QB MET 18 8.29 +/- 2.10 14.563% * 0.0438% (0.43 1.00 0.02 0.02) = 0.018% Distance limit 3.77 A violated in 6 structures by 1.05 A, kept. Peak 1372 (1.09, 2.03, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.792, support = 2.8, residual support = 11.1: T HG3 LYS+ 20 - QB MET 18 4.20 +/- 1.57 36.850% * 26.8624% (0.73 10.00 1.74 10.22) = 44.317% kept T QG2 THR 11 - QB MET 18 5.06 +/- 2.18 25.634% * 34.9766% (0.83 10.00 2.56 6.46) = 40.141% kept T QG2 THR 10 - QB MET 18 6.57 +/- 1.72 8.956% * 37.5549% (0.89 10.00 6.61 25.86) = 15.058% kept HB3 LYS+ 20 - QB MET 18 5.00 +/- 0.80 19.235% * 0.5550% (0.19 1.00 1.39 10.22) = 0.478% kept QB ALA 81 - QB MET 18 6.22 +/- 1.50 8.353% * 0.0112% (0.27 1.00 0.02 0.02) = 0.004% HG3 LYS+ 32 - QB MET 18 12.91 +/- 2.70 0.972% * 0.0400% (0.95 1.00 0.02 0.02) = 0.002% Distance limit 3.80 A violated in 0 structures by 0.02 A, kept. Peak 1373 (0.84, 2.03, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.758, support = 3.93, residual support = 34.9: T QD1 ILE 9 - QB MET 18 3.58 +/- 1.22 36.231% * 32.6465% (0.73 10.00 3.58 36.38) = 49.189% kept T QG2 ILE 9 - QB MET 18 4.24 +/- 0.97 23.902% * 37.0550% (0.83 10.00 3.41 36.38) = 36.832% kept T QG2 THR 10 - QB MET 18 6.57 +/- 1.72 11.161% * 29.6545% (0.66 10.00 6.61 25.86) = 13.764% kept T QG2 ILE 79 - QB MET 18 6.16 +/- 1.14 10.959% * 0.4272% (0.96 10.00 0.02 0.02) = 0.195% kept QG2 VAL 39 - QB MET 18 7.87 +/- 2.44 6.029% * 0.0383% (0.86 1.00 0.02 0.02) = 0.010% QD2 LEU 37 - QB MET 18 9.25 +/- 2.14 5.226% * 0.0176% (0.39 1.00 0.02 0.02) = 0.004% QG2 VAL 84 - QB MET 18 11.55 +/- 1.85 1.298% * 0.0426% (0.95 1.00 0.02 0.02) = 0.002% QD1 LEU 68 - QB MET 18 10.31 +/- 1.37 1.708% * 0.0208% (0.47 1.00 0.02 0.02) = 0.001% QG1 VAL 84 - QB MET 18 12.92 +/- 1.68 0.852% * 0.0357% (0.80 1.00 0.02 0.02) = 0.001% HG LEU 71 - QB MET 18 16.65 +/- 1.20 0.410% * 0.0412% (0.92 1.00 0.02 0.02) = 0.001% QD2 LEU 61 - QB MET 18 13.38 +/- 2.24 0.856% * 0.0132% (0.30 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - QB MET 18 11.24 +/- 1.38 1.368% * 0.0075% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.10 A, kept. Peak 1374 (0.73, 4.68, 54.81 ppm): 16 chemical-shift based assignments, quality = 0.115, support = 4.47, residual support = 32.0: QG2 ILE 48 - HA ARG+ 47 5.34 +/- 0.26 15.326% * 28.8595% (0.09 1.00 6.81 55.19) = 32.900% kept T QD1 LEU 61 - HA ARG+ 47 5.30 +/- 2.45 22.333% * 14.7398% (0.03 10.00 1.20 3.66) = 24.486% kept QG2 THR 10 - HA ARG+ 47 5.39 +/- 1.08 17.464% * 18.6027% (0.06 1.00 6.94 40.62) = 24.166% kept QG2 THR 10 - HA MET 18 8.68 +/- 1.55 5.996% * 26.9819% (0.29 1.00 1.99 25.86) = 12.035% kept QD2 LEU 35 - HA MET 18 8.22 +/- 2.81 9.516% * 8.5540% (0.51 1.00 0.35 0.02) = 6.055% kept QD1 ILE 79 - HA MET 18 9.47 +/- 1.17 4.586% * 0.3437% (0.36 1.00 0.02 0.02) = 0.117% kept QG2 ILE 48 - HA MET 18 12.09 +/- 1.25 1.410% * 0.4283% (0.45 1.00 0.02 0.02) = 0.045% QD2 LEU 35 - HA ARG+ 47 9.09 +/- 1.79 6.026% * 0.0960% (0.10 1.00 0.02 0.02) = 0.043% QG2 VAL 73 - HA MET 18 11.45 +/- 1.02 1.650% * 0.3166% (0.33 1.00 0.02 0.02) = 0.039% QD1 ILE 79 - HA ARG+ 47 7.75 +/- 1.22 5.641% * 0.0680% (0.07 1.00 0.02 0.02) = 0.029% QD1 LEU 57 - HA ARG+ 47 8.10 +/- 0.74 4.969% * 0.0680% (0.07 1.00 0.02 0.02) = 0.025% QD1 LEU 57 - HA MET 18 14.85 +/- 1.38 0.859% * 0.3437% (0.36 1.00 0.02 0.02) = 0.022% QG2 VAL 4 - HA MET 18 14.20 +/- 0.48 0.816% * 0.3437% (0.36 1.00 0.02 0.02) = 0.021% QG2 VAL 73 - HA ARG+ 47 10.56 +/- 1.30 2.347% * 0.0626% (0.07 1.00 0.02 0.02) = 0.011% QD1 LEU 61 - HA MET 18 16.06 +/- 2.14 0.577% * 0.1237% (0.13 1.00 0.02 0.02) = 0.005% QG2 VAL 4 - HA ARG+ 47 16.77 +/- 1.25 0.483% * 0.0680% (0.07 1.00 0.02 0.02) = 0.002% Distance limit 3.72 A violated in 0 structures by 0.40 A, kept. Peak 1375 (0.88, 4.68, 54.81 ppm): 14 chemical-shift based assignments, quality = 0.298, support = 5.09, residual support = 34.9: QG2 THR 10 - HA ARG+ 47 5.39 +/- 1.08 32.596% * 39.2436% (0.12 6.94 40.62) = 63.054% kept QG2 THR 10 - HA MET 18 8.68 +/- 1.55 12.797% * 56.9198% (0.61 1.99 25.86) = 35.905% kept QG2 VAL 38 - HA MET 18 8.27 +/- 3.25 16.852% * 0.5631% (0.60 0.02 0.02) = 0.468% kept QD1 LEU 7 - HA MET 18 9.00 +/- 0.80 8.007% * 0.5631% (0.60 0.02 0.02) = 0.222% kept QD1 LEU 50 - HA ARG+ 47 10.65 +/- 0.37 3.995% * 0.8325% (0.08 0.21 0.02) = 0.164% kept QD1 LEU 50 - HA MET 18 12.80 +/- 1.45 3.006% * 0.3982% (0.42 0.02 0.02) = 0.059% QD2 LEU 37 - HA MET 18 12.02 +/- 2.52 4.446% * 0.1955% (0.21 0.02 0.02) = 0.043% QG2 VAL 38 - HA ARG+ 47 10.75 +/- 1.14 4.221% * 0.1114% (0.12 0.02 0.02) = 0.023% QD1 LEU 7 - HA ARG+ 47 10.42 +/- 1.07 4.181% * 0.1114% (0.12 0.02 0.02) = 0.023% QD1 LEU 68 - HA MET 18 12.42 +/- 1.19 2.645% * 0.1566% (0.17 0.02 0.02) = 0.020% QD1 LEU 68 - HA ARG+ 47 10.75 +/- 1.40 4.075% * 0.0310% (0.03 0.02 0.02) = 0.006% QG1 VAL 114 - HA MET 18 44.04 +/-11.00 0.159% * 0.6970% (0.74 0.02 0.02) = 0.005% QD2 LEU 37 - HA ARG+ 47 12.64 +/- 1.54 2.754% * 0.0387% (0.04 0.02 0.02) = 0.005% QG1 VAL 114 - HA ARG+ 47 41.32 +/- 9.91 0.267% * 0.1379% (0.15 0.02 0.02) = 0.002% Distance limit 3.79 A violated in 5 structures by 1.05 A, kept. Peak 1376 (4.67, 2.03, 36.04 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 3.32, residual support = 34.9: O T HA MET 18 - QB MET 18 2.43 +/- 0.15 78.005% * 92.4905% (0.69 10.0 10.00 3.31 35.23) = 98.430% kept HA PRO 17 - QB MET 18 4.11 +/- 0.27 17.724% * 6.4474% (0.24 1.0 1.00 4.06 11.63) = 1.559% kept T HA ARG+ 47 - QB MET 18 12.25 +/- 1.92 0.884% * 0.7725% (0.58 1.0 10.00 0.02 0.02) = 0.009% HA ASP- 15 - QB MET 18 8.43 +/- 1.01 2.492% * 0.0197% (0.15 1.0 1.00 0.02 0.02) = 0.001% HA LEU 61 - QB MET 18 15.74 +/- 2.02 0.363% * 0.1064% (0.80 1.0 1.00 0.02 0.02) = 0.001% HA SER 67 - QB MET 18 16.97 +/- 1.26 0.250% * 0.1064% (0.80 1.0 1.00 0.02 0.02) = 0.000% HA SER 27 - QB MET 18 16.29 +/- 1.08 0.282% * 0.0571% (0.43 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 = 6.44, residual support = 45.6: HN GLU- 19 - QG MET 18 3.83 +/- 0.59 89.804% * 99.6232% (0.13 6.44 45.65) = 99.970% kept HN GLU- 94 - QG MET 18 17.58 +/- 4.90 8.650% * 0.2925% (0.12 0.02 0.02) = 0.028% HN LEU 57 - QG MET 18 15.87 +/- 1.36 1.547% * 0.0843% (0.04 0.02 0.02) = 0.001% Distance limit 4.14 A violated in 0 structures by 0.04 A, kept. Peak 1378 (8.86, 2.58, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.174, support = 3.72, residual support = 35.2: HN MET 18 - QG MET 18 3.32 +/- 0.76 96.771% * 99.3726% (0.17 3.72 35.23) = 99.987% kept HN TYR 5 - QG MET 18 12.98 +/- 1.25 2.214% * 0.5421% (0.18 0.02 0.02) = 0.012% HN THR 62 - QG MET 18 16.72 +/- 1.72 1.016% * 0.0853% (0.03 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.07 A, kept. Peak 1379 (8.59, 2.03, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 5.64, residual support = 45.6: HN GLU- 19 - QB MET 18 3.22 +/- 0.53 91.696% * 99.5620% (0.92 5.64 45.65) = 99.989% kept HN GLU- 94 - QB MET 18 17.53 +/- 4.79 5.030% * 0.1374% (0.36 0.02 0.02) = 0.008% HN LEU 57 - QB MET 18 15.38 +/- 1.33 1.115% * 0.1641% (0.43 0.02 0.02) = 0.002% HN LEU 61 - QB MET 18 14.16 +/- 1.90 1.818% * 0.0724% (0.19 0.02 0.02) = 0.001% HN MET 1 - QB MET 18 21.87 +/- 0.97 0.340% * 0.0641% (0.17 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.12 A, kept. Peak 1380 (8.86, 2.03, 36.04 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.72, residual support = 35.2: O HN MET 18 - QB MET 18 2.60 +/- 0.27 98.460% * 99.8826% (0.92 10.0 3.72 35.23) = 99.999% kept HN TYR 5 - QB MET 18 12.08 +/- 0.40 1.089% * 0.1014% (0.94 1.0 0.02 0.02) = 0.001% HN THR 62 - QB MET 18 16.24 +/- 1.68 0.452% * 0.0160% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.73, support = 3.22, residual support = 36.4: HN ILE 9 - QB MET 18 3.44 +/- 1.29 96.538% * 99.5425% (0.73 3.22 36.38) = 99.984% kept HN ILE 48 - QB MET 18 12.15 +/- 1.67 3.462% * 0.4575% (0.54 0.02 0.02) = 0.016% Distance limit 4.15 A violated in 2 structures by 0.28 A, kept. Peak 1382 (8.58, 4.68, 54.81 ppm): 6 chemical-shift based assignments, quality = 0.542, support = 5.43, residual support = 45.6: O HN GLU- 19 - HA MET 18 2.33 +/- 0.15 96.611% * 99.8345% (0.54 10.0 5.43 45.65) = 99.999% kept HN GLU- 94 - HA MET 18 20.83 +/- 5.48 0.862% * 0.0944% (0.51 1.0 0.02 0.02) = 0.001% HN GLU- 94 - HA ARG+ 47 13.77 +/- 4.39 1.387% * 0.0187% (0.10 1.0 0.02 0.02) = 0.000% HN LEU 57 - HA MET 18 17.26 +/- 1.87 0.269% * 0.0272% (0.15 1.0 0.02 0.02) = 0.000% HN GLU- 19 - HA ARG+ 47 16.23 +/- 1.76 0.345% * 0.0198% (0.11 1.0 0.02 0.02) = 0.000% HN LEU 57 - HA ARG+ 47 13.46 +/- 0.72 0.526% * 0.0054% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 2.97 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 = 4.05, residual support = 35.2: O HN MET 18 - HA MET 18 2.91 +/- 0.02 97.323% * 99.8825% (0.73 10.0 4.05 35.23) = 99.999% kept HN TYR 5 - HA MET 18 14.07 +/- 0.55 0.871% * 0.0816% (0.60 1.0 0.02 0.02) = 0.001% HN MET 18 - HA ARG+ 47 13.26 +/- 1.58 1.218% * 0.0198% (0.14 1.0 0.02 0.02) = 0.000% HN TYR 5 - HA ARG+ 47 16.32 +/- 1.24 0.588% * 0.0161% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.883, support = 3.12, residual support = 109.1: O T HB3 GLU- 19 - HB2 GLU- 19 1.75 +/- 0.00 78.446% * 83.6272% (0.92 10.0 10.00 3.00 108.57) = 95.681% kept O HB2 MET 46 - HG3 MET 46 2.86 +/- 0.23 19.415% * 15.2307% (0.17 10.0 1.00 5.86 121.79) = 4.313% kept T QB GLU- 94 - HB2 GLU- 19 20.96 +/- 6.01 0.892% * 0.2956% (0.32 1.0 10.00 0.02 0.02) = 0.004% T HB3 GLU- 19 - HG3 MET 46 15.79 +/- 2.27 0.155% * 0.4309% (0.47 1.0 10.00 0.02 0.02) = 0.001% T QB GLU- 94 - HG3 MET 46 13.50 +/- 3.86 0.345% * 0.1523% (0.17 1.0 10.00 0.02 0.02) = 0.001% HB2 LEU 71 - HG3 MET 46 14.18 +/- 2.46 0.220% * 0.0431% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLU- 19 16.97 +/- 1.72 0.101% * 0.0836% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 46 - HB2 GLU- 19 15.77 +/- 1.98 0.142% * 0.0296% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HB2 GLU- 19 19.63 +/- 2.51 0.066% * 0.0491% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HG3 MET 46 19.29 +/- 1.56 0.064% * 0.0253% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG3 MET 46 17.20 +/- 2.97 0.112% * 0.0111% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB2 GLU- 19 22.39 +/- 1.86 0.042% * 0.0216% (0.24 1.0 1.00 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 = 0.947, support = 4.88, residual support = 108.3: O T HA GLU- 19 - HB2 GLU- 19 2.53 +/- 0.02 78.310% * 96.7094% (0.95 10.0 10.00 4.90 108.57) = 99.688% kept HA ILE 48 - HG3 MET 46 6.47 +/- 1.47 8.661% * 2.6042% (0.47 1.0 1.00 1.08 15.49) = 0.297% kept HA ASP- 6 - HB2 GLU- 19 5.85 +/- 1.16 11.198% * 0.0626% (0.61 1.0 1.00 0.02 0.02) = 0.009% T HA GLU- 19 - HG3 MET 46 13.88 +/- 2.17 0.808% * 0.4983% (0.49 1.0 10.00 0.02 0.02) = 0.005% HA ILE 48 - HB2 GLU- 19 14.24 +/- 1.80 0.640% * 0.0933% (0.92 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 6 - HG3 MET 46 15.84 +/- 1.94 0.383% * 0.0322% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.914, support = 3.0, residual support = 108.5: O T HB2 GLU- 19 - HB3 GLU- 19 1.75 +/- 0.00 80.879% * 94.9223% (0.92 10.0 10.00 3.00 108.57) = 99.848% kept QB MET 18 - HB3 GLU- 19 5.26 +/- 0.41 3.213% * 3.3949% (0.19 1.0 1.00 3.49 45.65) = 0.142% kept HB ILE 79 - HB3 GLU- 19 9.12 +/- 1.67 4.526% * 0.0304% (0.29 1.0 1.00 0.02 0.02) = 0.002% T HG3 MET 46 - HB3 GLU- 19 15.79 +/- 2.27 0.158% * 0.8216% (0.79 1.0 10.00 0.02 0.02) = 0.002% T HB2 GLU- 19 - QB GLU- 94 20.96 +/- 6.01 0.918% * 0.1198% (0.12 1.0 10.00 0.02 0.02) = 0.001% QB LYS+ 99 - HB3 GLU- 19 21.59 +/- 8.61 2.605% * 0.0304% (0.29 1.0 1.00 0.02 0.02) = 0.001% QG MET 102 - HB3 GLU- 19 24.17 +/- 9.41 0.763% * 0.0984% (0.95 1.0 1.00 0.02 0.02) = 0.001% HB ILE 9 - HB3 GLU- 19 9.02 +/- 1.39 0.760% * 0.0964% (0.93 1.0 1.00 0.02 0.02) = 0.001% HG2 PRO 17 - HB3 GLU- 19 8.44 +/- 1.00 0.875% * 0.0441% (0.43 1.0 1.00 0.02 0.02) = 0.001% T HG3 MET 46 - QB GLU- 94 13.50 +/- 3.86 0.361% * 0.1037% (0.10 1.0 10.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HB3 GLU- 19 13.73 +/- 1.75 0.199% * 0.0882% (0.85 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - QB GLU- 94 16.72 +/- 4.79 0.836% * 0.0122% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HB3 GLU- 19 16.03 +/- 1.14 0.112% * 0.0882% (0.85 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - QB GLU- 94 13.42 +/- 4.17 0.791% * 0.0080% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QB GLU- 94 15.03 +/- 3.46 0.410% * 0.0124% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HB3 GLU- 19 19.73 +/- 2.04 0.067% * 0.0636% (0.61 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - QB GLU- 94 16.20 +/- 4.68 1.395% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - QB GLU- 94 17.67 +/- 4.50 0.202% * 0.0111% (0.11 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QB GLU- 94 10.96 +/- 1.41 0.413% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - QB GLU- 94 18.75 +/- 4.83 0.128% * 0.0111% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB ILE 79 - QB GLU- 94 16.75 +/- 4.15 0.219% * 0.0038% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - QB GLU- 94 19.66 +/- 4.84 0.147% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HB3 GLU- 19 54.20 +/-14.05 0.008% * 0.0245% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QB GLU- 94 40.64 +/- 8.32 0.015% * 0.0031% (0.03 1.0 1.00 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 = 108.6: O T HA GLU- 19 - HB3 GLU- 19 2.83 +/- 0.30 87.313% * 99.6568% (0.90 10.0 10.00 4.90 108.57) = 99.988% kept HA ASP- 6 - HB3 GLU- 19 7.30 +/- 1.09 8.418% * 0.0880% (0.79 1.0 1.00 0.02 0.02) = 0.009% T HA GLU- 19 - QB GLU- 94 19.55 +/- 5.37 1.706% * 0.1258% (0.11 1.0 10.00 0.02 0.02) = 0.002% HA ILE 48 - HB3 GLU- 19 14.61 +/- 1.71 0.770% * 0.1051% (0.95 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - QB GLU- 94 14.22 +/- 3.33 1.187% * 0.0133% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 6 - QB GLU- 94 20.96 +/- 5.42 0.607% * 0.0111% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.971, support = 3.31, residual support = 108.6: O T HG3 GLU- 19 - HG2 GLU- 19 1.75 +/- 0.00 97.066% * 97.4746% (0.97 10.0 10.00 3.31 108.57) = 99.985% kept T QG GLU- 101 - HG2 GLU- 19 22.75 +/- 8.31 1.317% * 0.9303% (0.93 1.0 10.00 0.02 0.02) = 0.013% T HG2 GLU- 3 - HG2 GLU- 19 17.02 +/- 1.59 0.118% * 0.9640% (0.96 1.0 10.00 0.02 0.02) = 0.001% QG GLU- 98 - HG2 GLU- 19 21.20 +/- 6.71 0.365% * 0.0882% (0.88 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HG2 GLU- 19 14.98 +/- 1.25 0.170% * 0.0981% (0.98 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG2 GLU- 19 16.45 +/- 2.93 0.151% * 0.0981% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HG2 GLU- 19 15.70 +/- 1.16 0.144% * 0.0975% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HG2 GLU- 19 16.32 +/- 0.86 0.124% * 0.0981% (0.98 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 GLU- 19 15.80 +/- 1.73 0.153% * 0.0517% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 19 16.40 +/- 1.60 0.131% * 0.0517% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HG2 GLU- 19 16.49 +/- 1.46 0.127% * 0.0304% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 23 - HG2 GLU- 19 15.76 +/- 0.45 0.135% * 0.0172% (0.17 1.0 1.00 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 = 0.971, support = 3.31, residual support = 108.6: O T HG2 GLU- 19 - HG3 GLU- 19 1.75 +/- 0.00 94.919% * 99.0496% (0.97 10.0 10.00 3.31 108.57) = 99.996% kept T HG2 GLU- 19 - QG GLU- 101 22.75 +/- 8.31 1.288% * 0.1960% (0.19 1.0 10.00 0.02 0.02) = 0.003% T HG2 GLU- 19 - HG2 GLU- 3 17.02 +/- 1.59 0.116% * 0.4106% (0.40 1.0 10.00 0.02 0.02) = 0.001% HB3 TYR 22 - HG3 GLU- 19 10.07 +/- 1.07 0.573% * 0.0800% (0.78 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 22 - HG2 GLU- 3 8.36 +/- 0.60 0.928% * 0.0332% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - QG GLU- 101 17.64 +/- 6.44 1.597% * 0.0144% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 49 - HG3 GLU- 19 14.97 +/- 1.83 0.177% * 0.0606% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - HG3 GLU- 19 21.21 +/- 1.96 0.061% * 0.0726% (0.71 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 49 - HG2 GLU- 3 17.91 +/- 0.99 0.092% * 0.0251% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 49 - QG GLU- 101 20.80 +/- 5.35 0.124% * 0.0120% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 22 - QG GLU- 101 22.53 +/- 6.00 0.087% * 0.0158% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 84 - HG2 GLU- 3 23.89 +/- 1.81 0.040% * 0.0301% (0.30 1.0 1.00 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 = 4.89, residual support = 108.5: O T HA GLU- 19 - HG3 GLU- 19 3.16 +/- 0.56 76.133% * 98.9665% (0.98 10.0 10.00 4.90 108.57) = 99.965% kept T HA GLU- 19 - QG GLU- 101 22.18 +/- 7.64 6.653% * 0.1959% (0.19 1.0 10.00 0.02 0.02) = 0.017% HA ASP- 6 - HG3 GLU- 19 7.00 +/- 1.09 8.816% * 0.0640% (0.63 1.0 1.00 0.02 0.02) = 0.007% T HA GLU- 19 - HG2 GLU- 3 14.90 +/- 1.17 0.911% * 0.4103% (0.41 1.0 10.00 0.02 0.02) = 0.005% T HA ILE 48 - QG GLU- 101 19.68 +/- 4.73 0.869% * 0.1890% (0.19 1.0 10.00 0.02 0.02) = 0.002% HA ILE 48 - HG3 GLU- 19 14.44 +/- 1.70 1.374% * 0.0955% (0.95 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 6 - HG2 GLU- 3 9.47 +/- 0.51 3.546% * 0.0265% (0.26 1.0 1.00 0.02 0.02) = 0.001% HA ILE 48 - HG2 GLU- 3 15.95 +/- 1.31 0.820% * 0.0396% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 6 - QG GLU- 101 23.73 +/- 7.13 0.878% * 0.0127% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.11 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 = 5.25, residual support = 108.6: O T HA GLU- 19 - HG2 GLU- 19 2.98 +/- 0.45 93.221% * 99.8391% (0.98 10.0 10.00 5.25 108.57) = 99.995% kept HA ASP- 6 - HG2 GLU- 19 8.06 +/- 0.97 5.428% * 0.0646% (0.63 1.0 1.00 0.02 0.02) = 0.004% HA ILE 48 - HG2 GLU- 19 14.15 +/- 1.56 1.351% * 0.0964% (0.95 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.93 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 = 0.818, support = 7.16, residual support = 108.5: HN GLU- 19 - HG3 GLU- 19 3.65 +/- 0.31 77.877% * 99.3780% (0.82 7.16 108.57) = 99.971% kept HN GLU- 94 - HG3 GLU- 19 22.85 +/- 6.84 7.843% * 0.1880% (0.55 0.02 0.02) = 0.019% HN GLU- 19 - QG GLU- 101 21.95 +/- 8.00 8.782% * 0.0549% (0.16 0.02 0.02) = 0.006% HN GLU- 19 - HG2 GLU- 3 17.44 +/- 1.23 0.846% * 0.1150% (0.34 0.02 0.02) = 0.001% HN LEU 57 - HG3 GLU- 19 18.25 +/- 2.64 0.855% * 0.0923% (0.27 0.02 0.02) = 0.001% HN GLU- 94 - QG GLU- 101 14.55 +/- 3.06 1.997% * 0.0372% (0.11 0.02 0.02) = 0.001% HN GLU- 94 - HG2 GLU- 3 26.53 +/- 5.48 0.281% * 0.0779% (0.23 0.02 0.02) = 0.000% HN LEU 57 - HG2 GLU- 3 19.62 +/- 1.36 0.564% * 0.0383% (0.11 0.02 0.02) = 0.000% HN LEU 57 - QG GLU- 101 24.52 +/- 6.56 0.954% * 0.0183% (0.05 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.09 A, kept. Peak 1393 (8.73, 2.19, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.961, support = 7.45, residual support = 89.6: HN LYS+ 20 - HG3 GLU- 19 4.76 +/- 0.19 81.658% * 99.4553% (0.96 7.45 89.61) = 99.979% kept HN LYS+ 32 - HG3 GLU- 19 16.30 +/- 1.54 2.294% * 0.2364% (0.85 0.02 0.02) = 0.007% HN LYS+ 20 - HG2 GLU- 3 13.51 +/- 1.03 3.722% * 0.1107% (0.40 0.02 0.02) = 0.005% HN LYS+ 20 - QG GLU- 101 21.78 +/- 7.11 6.380% * 0.0529% (0.19 0.02 0.02) = 0.004% HN LYS+ 32 - HG2 GLU- 3 14.65 +/- 1.48 3.203% * 0.0980% (0.35 0.02 0.02) = 0.004% HN LYS+ 32 - QG GLU- 101 19.88 +/- 5.36 2.742% * 0.0468% (0.17 0.02 0.02) = 0.002% Distance limit 4.46 A violated in 0 structures by 0.33 A, kept. Peak 1394 (8.59, 2.27, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.972, support = 7.82, residual support = 108.6: HN GLU- 19 - HG2 GLU- 19 2.24 +/- 0.39 97.739% * 99.6639% (0.97 7.82 108.57) = 99.998% kept HN GLU- 94 - HG2 GLU- 19 22.30 +/- 6.63 1.627% * 0.0794% (0.30 0.02 0.02) = 0.001% HN LEU 57 - HG2 GLU- 19 18.00 +/- 2.39 0.291% * 0.1353% (0.52 0.02 0.02) = 0.000% HN LEU 61 - HG2 GLU- 19 18.27 +/- 1.71 0.234% * 0.0641% (0.24 0.02 0.02) = 0.000% HN MET 1 - HG2 GLU- 19 23.78 +/- 1.34 0.110% * 0.0573% (0.22 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.961, support = 7.45, residual support = 89.6: HN LYS+ 20 - HG2 GLU- 19 4.86 +/- 0.06 97.144% * 99.7629% (0.96 7.45 89.61) = 99.993% kept HN LYS+ 32 - HG2 GLU- 19 16.35 +/- 1.68 2.856% * 0.2371% (0.85 0.02 0.02) = 0.007% Distance limit 4.40 A violated in 0 structures by 0.47 A, kept. Peak 1396 (8.73, 1.93, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 7.45, residual support = 89.6: HN LYS+ 20 - HB3 GLU- 19 4.47 +/- 0.14 82.408% * 99.6994% (0.93 7.45 89.61) = 99.988% kept HN LYS+ 32 - HB3 GLU- 19 16.26 +/- 1.99 2.019% * 0.2369% (0.82 0.02 0.02) = 0.006% HN LYS+ 20 - QB GLU- 94 18.95 +/- 5.19 10.758% * 0.0338% (0.12 0.02 0.02) = 0.004% HN LYS+ 32 - QB GLU- 94 15.67 +/- 4.35 4.815% * 0.0299% (0.10 0.02 0.02) = 0.002% Distance limit 4.19 A violated in 0 structures by 0.30 A, kept. Peak 1397 (8.59, 1.93, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.91, support = 7.06, residual support = 105.4: O HN GLU- 19 - HB3 GLU- 19 2.54 +/- 0.18 49.591% * 96.0738% (0.94 10.0 7.16 108.57) = 96.711% kept O HN GLU- 94 - QB GLU- 94 2.71 +/- 0.35 42.900% * 3.7752% (0.04 10.0 3.95 10.75) = 3.287% kept HN LEU 57 - QB GLU- 94 17.85 +/- 5.96 4.021% * 0.0064% (0.06 1.0 0.02 0.02) = 0.001% HN GLU- 19 - QB GLU- 94 19.82 +/- 5.73 1.819% * 0.0121% (0.12 1.0 0.02 0.02) = 0.000% HN GLU- 94 - HB3 GLU- 19 22.95 +/- 5.96 0.505% * 0.0299% (0.29 1.0 0.02 0.02) = 0.000% HN LEU 57 - HB3 GLU- 19 18.89 +/- 2.67 0.182% * 0.0510% (0.50 1.0 0.02 0.02) = 0.000% HN LEU 61 - HB3 GLU- 19 18.67 +/- 2.00 0.177% * 0.0242% (0.24 1.0 0.02 0.02) = 0.000% HN LEU 61 - QB GLU- 94 13.85 +/- 4.17 0.670% * 0.0030% (0.03 1.0 0.02 0.02) = 0.000% HN MET 1 - HB3 GLU- 19 22.87 +/- 1.45 0.072% * 0.0216% (0.21 1.0 0.02 0.02) = 0.000% HN MET 1 - QB GLU- 94 26.35 +/- 5.51 0.063% * 0.0027% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.868, support = 7.09, residual support = 107.7: O HN GLU- 19 - HB2 GLU- 19 3.59 +/- 0.06 59.340% * 97.7842% (0.88 10.0 7.13 108.57) = 99.021% kept HN VAL 82 - HG3 MET 46 4.75 +/- 0.93 30.935% * 1.8424% (0.12 1.0 2.71 15.43) = 0.973% kept HN LEU 61 - HG3 MET 46 9.59 +/- 1.99 4.800% * 0.0287% (0.26 1.0 0.02 0.02) = 0.002% HN GLU- 19 - HG3 MET 46 14.00 +/- 2.37 1.874% * 0.0504% (0.45 1.0 0.02 0.02) = 0.002% HN LEU 57 - HB2 GLU- 19 18.66 +/- 2.46 0.525% * 0.0885% (0.79 1.0 0.02 0.02) = 0.001% HN LEU 61 - HB2 GLU- 19 18.18 +/- 1.99 0.576% * 0.0557% (0.50 1.0 0.02 0.02) = 0.001% HN LEU 57 - HG3 MET 46 16.34 +/- 1.25 0.665% * 0.0456% (0.41 1.0 0.02 0.02) = 0.001% HN VAL 82 - HB2 GLU- 19 16.08 +/- 1.61 0.783% * 0.0264% (0.24 1.0 0.02 0.02) = 0.000% HN MET 1 - HB2 GLU- 19 21.45 +/- 1.48 0.297% * 0.0516% (0.46 1.0 0.02 0.02) = 0.000% HN MET 1 - HG3 MET 46 24.54 +/- 2.12 0.204% * 0.0266% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.08 A, kept. Peak 1399 (8.74, 2.00, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 8.64, residual support = 89.6: HN LYS+ 20 - HB2 GLU- 19 3.77 +/- 0.27 78.791% * 99.5127% (0.90 8.65 89.61) = 99.964% kept HN LYS+ 32 - HG3 MET 46 8.63 +/- 3.00 17.065% * 0.1254% (0.49 0.02 4.03) = 0.027% HN LYS+ 20 - HG3 MET 46 12.76 +/- 2.14 2.844% * 0.1186% (0.46 0.02 0.02) = 0.004% HN LYS+ 32 - HB2 GLU- 19 15.62 +/- 1.81 1.300% * 0.2433% (0.95 0.02 0.02) = 0.004% Distance limit 4.11 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 = 8.77, residual support = 89.6: O HN LYS+ 20 - HA GLU- 19 2.23 +/- 0.05 99.527% * 99.8944% (0.74 10.0 8.77 89.61) = 99.999% kept HN LYS+ 32 - HA GLU- 19 14.17 +/- 2.02 0.473% * 0.1056% (0.79 1.0 0.02 0.02) = 0.001% Distance limit 3.02 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 = 0.785, support = 7.52, residual support = 203.8: O HB2 LYS+ 20 - HB3 LYS+ 20 1.75 +/- 0.00 68.477% * 66.5386% (0.85 10.0 7.57 203.84) = 84.375% kept O HG2 LYS+ 20 - HB3 LYS+ 20 2.45 +/- 0.10 25.528% * 33.0421% (0.42 10.0 7.24 203.84) = 15.620% kept HB3 LEU 35 - HB3 LYS+ 20 6.84 +/- 2.39 3.086% * 0.0609% (0.78 1.0 0.02 0.02) = 0.003% HB3 LEU 7 - HB3 LYS+ 20 6.90 +/- 1.19 1.597% * 0.0330% (0.42 1.0 0.02 23.03) = 0.001% QG2 THR 10 - HB3 LYS+ 20 8.64 +/- 0.97 0.650% * 0.0202% (0.26 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HB3 LYS+ 20 13.90 +/- 1.58 0.157% * 0.0665% (0.85 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB3 LYS+ 20 13.95 +/- 2.02 0.178% * 0.0493% (0.63 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB3 LYS+ 20 15.37 +/- 2.23 0.142% * 0.0384% (0.49 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 20 14.70 +/- 1.78 0.134% * 0.0408% (0.52 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HB3 LYS+ 20 34.59 +/-10.97 0.044% * 0.0493% (0.63 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB3 LYS+ 20 63.06 +/-14.47 0.006% * 0.0609% (0.78 1.0 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.712, support = 7.42, residual support = 203.4: O HG2 LYS+ 20 - HG3 LYS+ 20 1.75 +/- 0.00 70.584% * 66.5505% (0.75 10.0 7.40 203.84) = 93.101% kept O HB2 LYS+ 20 - HG3 LYS+ 20 2.65 +/- 0.23 21.727% * 14.2672% (0.16 10.0 7.96 203.84) = 6.144% kept HB3 LYS+ 21 - HG3 LYS+ 20 6.59 +/- 1.17 2.086% * 15.5222% (0.68 1.0 5.16 141.62) = 0.642% kept QG LYS+ 21 - HG3 LYS+ 20 6.85 +/- 1.13 1.646% * 3.3867% (0.14 1.0 5.36 141.62) = 0.111% kept HB3 LEU 35 - HG3 LYS+ 20 7.39 +/- 2.30 2.347% * 0.0379% (0.43 1.0 0.02 0.02) = 0.002% QG2 THR 10 - HG3 LYS+ 20 8.81 +/- 0.93 0.619% * 0.0255% (0.29 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HG3 LYS+ 20 11.06 +/- 2.53 0.486% * 0.0323% (0.36 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG3 LYS+ 20 16.03 +/- 1.98 0.112% * 0.0625% (0.70 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 LYS+ 20 15.31 +/- 1.81 0.127% * 0.0334% (0.38 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HG3 LYS+ 20 18.89 +/- 3.93 0.122% * 0.0296% (0.33 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HG3 LYS+ 20 14.98 +/- 2.00 0.138% * 0.0143% (0.16 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HG3 LYS+ 20 62.84 +/-14.34 0.006% * 0.0379% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.615, support = 4.09, residual support = 83.6: HG12 ILE 9 - HG3 LYS+ 20 4.95 +/- 2.78 47.431% * 31.5111% (0.78 2.36 17.30) = 46.646% kept QD LYS+ 21 - HG3 LYS+ 20 6.92 +/- 1.74 28.312% * 50.1246% (0.53 5.60 141.62) = 44.291% kept HB2 LYS+ 21 - HG3 LYS+ 20 6.74 +/- 1.08 16.674% * 17.3202% (0.18 5.63 141.62) = 9.013% kept QD LYS+ 32 - HG3 LYS+ 20 12.04 +/- 1.83 2.199% * 0.2399% (0.70 0.02 0.02) = 0.016% QG LYS+ 33 - HG3 LYS+ 20 11.90 +/- 1.73 2.407% * 0.2008% (0.59 0.02 0.02) = 0.015% HB3 ARG+ 47 - HG3 LYS+ 20 14.06 +/- 2.13 1.216% * 0.2310% (0.68 0.02 0.02) = 0.009% HB3 LYS+ 58 - HG3 LYS+ 20 15.31 +/- 1.81 1.106% * 0.2354% (0.69 0.02 0.02) = 0.008% HG2 LYS+ 66 - HG3 LYS+ 20 18.48 +/- 1.78 0.593% * 0.0427% (0.13 0.02 0.02) = 0.001% QD LYS+ 118 - HG3 LYS+ 20 57.60 +/-15.02 0.062% * 0.0943% (0.28 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.24 A, kept. Peak 1404 (1.78, 1.11, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.805, support = 7.43, residual support = 203.8: O HD2 LYS+ 20 - HG3 LYS+ 20 2.74 +/- 0.24 94.206% * 99.6568% (0.81 10.0 7.43 203.84) = 99.997% kept HB2 LEU 61 - HG3 LYS+ 20 15.65 +/- 2.60 0.762% * 0.0902% (0.73 1.0 0.02 0.02) = 0.001% QB GLU- 3 - HG3 LYS+ 20 14.98 +/- 1.38 0.656% * 0.0928% (0.75 1.0 0.02 0.02) = 0.001% QB ARG+ 78 - HG3 LYS+ 20 10.02 +/- 0.93 2.274% * 0.0176% (0.14 1.0 0.02 0.02) = 0.000% HB3 LYS+ 66 - HG3 LYS+ 20 18.53 +/- 2.59 0.395% * 0.1003% (0.81 1.0 0.02 0.02) = 0.000% QD1 LEU 71 - HG3 LYS+ 20 12.33 +/- 1.99 1.338% * 0.0224% (0.18 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 LYS+ 20 33.93 +/-11.05 0.369% * 0.0199% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.678, support = 1.75, residual support = 13.2: T QB MET 18 - HG3 LYS+ 20 4.20 +/- 1.57 31.060% * 67.7938% (0.75 10.00 1.74 10.22) = 80.760% kept T HB ILE 9 - HG3 LYS+ 20 5.96 +/- 2.31 17.560% * 24.4338% (0.40 10.00 1.19 17.30) = 16.456% kept HB2 GLU- 19 - HG3 LYS+ 20 6.09 +/- 0.79 9.653% * 6.3620% (0.20 1.00 6.06 89.61) = 2.355% kept T HB ILE 79 - HG3 LYS+ 20 6.69 +/- 1.17 11.290% * 0.8350% (0.81 10.00 0.02 0.02) = 0.362% kept HB3 LYS+ 34 - HG3 LYS+ 20 8.54 +/- 2.30 11.977% * 0.0545% (0.53 1.00 0.02 0.02) = 0.025% QB LYS+ 99 - HG3 LYS+ 20 19.31 +/- 7.52 6.195% * 0.0835% (0.81 1.00 0.02 0.02) = 0.020% HG3 MET 46 - HG3 LYS+ 20 11.36 +/- 2.58 5.126% * 0.0612% (0.59 1.00 0.02 0.02) = 0.012% HG3 GLU- 60 - HG3 LYS+ 20 16.11 +/- 2.45 0.891% * 0.0756% (0.73 1.00 0.02 0.02) = 0.003% HG3 GLN 49 - HG3 LYS+ 20 14.04 +/- 1.71 1.229% * 0.0443% (0.43 1.00 0.02 0.02) = 0.002% HB3 MET 26 - HG3 LYS+ 20 11.62 +/- 2.35 3.187% * 0.0148% (0.14 1.00 0.02 0.02) = 0.002% QG MET 96 - HG3 LYS+ 20 19.99 +/- 5.70 0.566% * 0.0612% (0.59 1.00 0.02 0.02) = 0.001% HB VAL 97 - HG3 LYS+ 20 21.05 +/- 6.43 0.398% * 0.0675% (0.65 1.00 0.02 0.02) = 0.001% QG MET 102 - HG3 LYS+ 20 22.32 +/- 7.96 0.759% * 0.0316% (0.30 1.00 0.02 0.02) = 0.001% HB VAL 114 - HG3 LYS+ 20 52.28 +/-13.75 0.108% * 0.0813% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 1 structures by 0.23 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 15.59 +/- 2.33 43.610% * 66.6708% (0.25 0.02 0.02) = 60.738% kept HB3 ASN 12 - HG3 LYS+ 20 14.12 +/- 1.77 56.390% * 33.3292% (0.13 0.02 0.02) = 39.262% kept Distance limit 4.00 A violated in 20 structures by 8.92 A, eliminated. Peak unassigned. Peak 1407 (4.51, 1.11, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.182, support = 7.53, residual support = 203.1: O T HA LYS+ 20 - HG3 LYS+ 20 2.89 +/- 0.40 85.802% * 85.6008% (0.18 10.0 10.00 7.55 203.84) = 99.653% kept T HB THR 11 - HG3 LYS+ 20 10.91 +/- 1.88 2.364% * 3.6371% (0.77 1.0 10.00 0.02 0.02) = 0.117% kept T HA ASP- 93 - HG3 LYS+ 20 19.72 +/- 4.84 1.997% * 3.8364% (0.81 1.0 10.00 0.02 0.02) = 0.104% kept T HA THR 14 - HG3 LYS+ 20 12.49 +/- 2.16 1.423% * 3.4482% (0.73 1.0 10.00 0.02 0.02) = 0.067% T HA THR 41 - HG3 LYS+ 20 12.80 +/- 2.64 1.466% * 2.1768% (0.46 1.0 10.00 0.02 0.02) = 0.043% HA PRO 23 - HG3 LYS+ 20 11.20 +/- 1.61 2.892% * 0.1724% (0.36 1.0 1.00 0.02 0.15) = 0.007% HA MET 96 - HG3 LYS+ 20 21.78 +/- 6.01 0.818% * 0.3811% (0.81 1.0 1.00 0.02 0.02) = 0.004% HA THR 62 - HG3 LYS+ 20 17.97 +/- 2.58 0.637% * 0.2177% (0.46 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 90 - HG3 LYS+ 20 20.46 +/- 2.68 0.397% * 0.2792% (0.59 1.0 1.00 0.02 0.02) = 0.002% HA ALA 13 - HG3 LYS+ 20 14.29 +/- 1.84 0.797% * 0.1069% (0.23 1.0 1.00 0.02 0.02) = 0.001% HA PHE 91 - HG3 LYS+ 20 19.83 +/- 3.88 0.782% * 0.0673% (0.14 1.0 1.00 0.02 0.02) = 0.001% HA SER 45 - HG3 LYS+ 20 16.04 +/- 2.28 0.627% * 0.0761% (0.16 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.98 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 = 0.338, support = 7.33, residual support = 202.3: O T HG3 LYS+ 20 - HG2 LYS+ 20 1.75 +/- 0.00 61.296% * 33.0327% (0.36 10.0 10.00 7.40 203.84) = 79.472% kept O T HB3 LYS+ 20 - HG2 LYS+ 20 2.45 +/- 0.10 22.866% * 20.0799% (0.22 10.0 10.00 7.24 203.84) = 18.021% kept T HG3 LYS+ 20 - QG LYS+ 21 6.85 +/- 1.13 1.407% * 38.3396% (0.42 1.0 10.00 5.36 141.62) = 2.118% kept HB3 LYS+ 20 - QG LYS+ 21 6.44 +/- 0.46 1.303% * 7.2201% (0.26 1.0 1.00 6.20 141.62) = 0.369% kept T QG2 THR 10 - HG2 LYS+ 20 8.03 +/- 1.05 0.765% * 0.3013% (0.33 1.0 10.00 0.02 0.02) = 0.009% QG2 THR 11 - HG2 LYS+ 20 7.33 +/- 1.94 1.632% * 0.0319% (0.35 1.0 1.00 0.02 0.02) = 0.002% T HG3 LYS+ 20 - QG LYS+ 92 18.89 +/- 3.93 0.108% * 0.4639% (0.51 1.0 10.00 0.02 0.02) = 0.002% QG2 THR 14 - HG2 LYS+ 20 8.42 +/- 2.38 2.169% * 0.0136% (0.15 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 32 - QG LYS+ 92 15.28 +/- 4.60 0.631% * 0.0372% (0.41 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - QG LYS+ 92 11.32 +/- 1.90 0.440% * 0.0423% (0.47 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 11 - QG LYS+ 92 11.97 +/- 2.40 0.315% * 0.0449% (0.49 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 2 - QG LYS+ 21 8.00 +/- 0.54 0.677% * 0.0172% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - QG LYS+ 99 19.48 +/- 7.30 0.829% * 0.0129% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HG2 LYS+ 20 11.14 +/- 2.33 0.382% * 0.0265% (0.29 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 21 11.92 +/- 1.52 0.225% * 0.0371% (0.41 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 92 13.43 +/- 2.93 0.430% * 0.0191% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 21 12.48 +/- 0.82 0.178% * 0.0350% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 21 9.24 +/- 1.08 0.472% * 0.0119% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 11 - QG LYS+ 99 14.12 +/- 4.81 0.368% * 0.0125% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 21 13.66 +/- 1.20 0.143% * 0.0308% (0.34 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 99 15.55 +/- 5.63 0.822% * 0.0053% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG2 LYS+ 20 10.32 +/- 1.45 0.359% * 0.0102% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - QG LYS+ 21 13.06 +/- 2.01 0.208% * 0.0158% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG LYS+ 92 18.76 +/- 3.68 0.104% * 0.0282% (0.31 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 92 18.26 +/- 4.78 0.198% * 0.0143% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - QG LYS+ 99 19.49 +/- 7.03 0.312% * 0.0078% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 21 12.25 +/- 0.83 0.191% * 0.0119% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HG2 LYS+ 20 12.10 +/- 1.30 0.212% * 0.0102% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QG LYS+ 99 14.45 +/- 3.39 0.175% * 0.0118% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - HG2 LYS+ 20 15.08 +/- 1.12 0.104% * 0.0148% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - QG LYS+ 99 21.10 +/- 6.71 0.368% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - QG LYS+ 99 17.55 +/- 4.63 0.107% * 0.0104% (0.11 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 92 20.84 +/- 4.30 0.059% * 0.0143% (0.16 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 92 24.56 +/- 3.92 0.033% * 0.0208% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - QG LYS+ 99 23.88 +/- 6.43 0.050% * 0.0058% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - QG LYS+ 99 22.29 +/- 5.78 0.063% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.53 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 = 0.805, support = 7.61, residual support = 203.0: O T HB3 LYS+ 20 - HB2 LYS+ 20 1.75 +/- 0.00 73.058% * 46.5698% (0.85 10.0 10.00 7.57 203.84) = 81.933% kept O T HG3 LYS+ 20 - HB2 LYS+ 20 2.65 +/- 0.23 22.467% * 32.6354% (0.60 10.0 10.00 7.96 203.84) = 17.657% kept T QG2 THR 10 - HB2 LYS+ 20 8.33 +/- 1.05 0.822% * 20.5953% (0.77 1.0 10.00 0.98 0.02) = 0.407% kept QG2 THR 11 - HB2 LYS+ 20 7.82 +/- 2.01 1.303% * 0.0269% (0.49 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 14 - HB2 LYS+ 20 9.05 +/- 1.76 0.844% * 0.0412% (0.75 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 78 - HB2 LYS+ 20 9.45 +/- 1.65 0.599% * 0.0363% (0.66 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 68 - HB2 LYS+ 20 11.05 +/- 0.70 0.303% * 0.0363% (0.66 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB2 LYS+ 20 11.42 +/- 2.68 0.458% * 0.0162% (0.30 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 2 - HB2 LYS+ 20 14.17 +/- 0.95 0.147% * 0.0426% (0.78 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.90 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 = 7.42, residual support = 203.8: O T HA LYS+ 20 - HB2 LYS+ 20 2.83 +/- 0.25 88.947% * 96.4393% (0.36 10.0 10.00 7.42 203.84) = 99.957% kept T HA ASP- 93 - HB2 LYS+ 20 19.40 +/- 3.95 0.951% * 2.2190% (0.82 1.0 10.00 0.02 0.02) = 0.025% HB THR 11 - HB2 LYS+ 20 10.84 +/- 1.82 2.184% * 0.2341% (0.87 1.0 1.00 0.02 0.02) = 0.006% HA PRO 23 - HB2 LYS+ 20 10.28 +/- 0.59 2.021% * 0.1611% (0.60 1.0 1.00 0.02 0.15) = 0.004% HA THR 41 - HB2 LYS+ 20 12.92 +/- 2.22 1.201% * 0.1878% (0.69 1.0 1.00 0.02 0.02) = 0.003% HA THR 14 - HB2 LYS+ 20 12.77 +/- 1.57 1.202% * 0.1611% (0.60 1.0 1.00 0.02 0.02) = 0.002% HA MET 96 - HB2 LYS+ 20 21.29 +/- 5.38 0.605% * 0.2035% (0.75 1.0 1.00 0.02 0.02) = 0.001% HA SER 45 - HB2 LYS+ 20 15.46 +/- 2.13 0.677% * 0.0880% (0.33 1.0 1.00 0.02 0.02) = 0.001% HA PHE 91 - HB2 LYS+ 20 19.48 +/- 3.48 0.560% * 0.0800% (0.30 1.0 1.00 0.02 0.02) = 0.001% HA THR 62 - HB2 LYS+ 20 16.96 +/- 2.21 0.544% * 0.0800% (0.30 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 90 - HB2 LYS+ 20 20.15 +/- 2.39 0.330% * 0.1142% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - HB2 LYS+ 20 14.29 +/- 1.47 0.778% * 0.0317% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.00 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 = 7.35, residual support = 203.1: O T HA LYS+ 20 - HB3 LYS+ 20 2.66 +/- 0.27 89.695% * 82.7158% (0.36 10.0 10.00 7.38 203.84) = 99.627% kept HA PRO 23 - HB3 LYS+ 20 10.15 +/- 0.66 1.838% * 9.8678% (0.60 1.0 1.00 1.43 0.15) = 0.244% kept T HB THR 11 - HB3 LYS+ 20 10.98 +/- 1.99 2.076% * 2.0075% (0.87 1.0 10.00 0.02 0.02) = 0.056% T HA THR 14 - HB3 LYS+ 20 13.09 +/- 1.90 1.495% * 1.3821% (0.60 1.0 10.00 0.02 0.02) = 0.028% T HA THR 41 - HB3 LYS+ 20 12.89 +/- 1.91 1.203% * 1.6111% (0.70 1.0 10.00 0.02 0.02) = 0.026% T HA ASP- 93 - HB3 LYS+ 20 19.66 +/- 4.24 0.652% * 1.9033% (0.82 1.0 10.00 0.02 0.02) = 0.017% HA MET 96 - HB3 LYS+ 20 21.45 +/- 5.78 0.440% * 0.1745% (0.75 1.0 1.00 0.02 0.02) = 0.001% HA SER 45 - HB3 LYS+ 20 15.71 +/- 2.06 0.726% * 0.0755% (0.33 1.0 1.00 0.02 0.02) = 0.001% HA THR 62 - HB3 LYS+ 20 17.15 +/- 2.35 0.429% * 0.0686% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA PHE 91 - HB3 LYS+ 20 19.80 +/- 3.56 0.360% * 0.0686% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - HB3 LYS+ 20 14.56 +/- 2.01 0.856% * 0.0272% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - HB3 LYS+ 20 20.47 +/- 2.42 0.230% * 0.0979% (0.42 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.256, support = 5.98, residual support = 162.2: O T HA LYS+ 20 - HG2 LYS+ 20 3.71 +/- 0.16 18.095% * 54.1013% (0.24 10.0 10.00 6.94 203.84) = 71.939% kept HA LYS+ 20 - QG LYS+ 21 5.26 +/- 0.70 7.858% * 17.9133% (0.27 1.0 1.00 5.71 141.62) = 10.344% kept HA ASP- 93 - QG LYS+ 92 4.53 +/- 0.49 10.734% * 10.4052% (0.39 1.0 1.00 2.32 4.96) = 8.208% kept HA PHE 91 - QG LYS+ 92 4.99 +/- 0.80 9.286% * 8.7217% (0.29 1.0 1.00 2.62 7.21) = 5.952% kept HA PRO 23 - QG LYS+ 21 5.88 +/- 1.25 6.631% * 4.8430% (0.38 1.0 1.00 1.11 0.02) = 2.360% kept HA TYR 100 - QG LYS+ 99 4.05 +/- 0.25 14.007% * 0.8579% (0.03 1.0 1.00 2.65 6.66) = 0.883% kept HA ASP- 90 - QG LYS+ 92 7.25 +/- 1.05 3.907% * 0.6367% (0.14 1.0 1.00 0.39 0.24) = 0.183% kept T HA ASP- 93 - HG2 LYS+ 20 18.95 +/- 4.66 0.752% * 0.6391% (0.28 1.0 10.00 0.02 0.02) = 0.035% HA MET 96 - QG LYS+ 92 9.19 +/- 2.04 2.861% * 0.0760% (0.33 1.0 1.00 0.02 0.02) = 0.016% HA SER 45 - QG LYS+ 92 12.36 +/- 3.37 1.692% * 0.0712% (0.31 1.0 1.00 0.02 0.02) = 0.009% HB THR 11 - HG2 LYS+ 20 10.16 +/- 2.18 1.597% * 0.0750% (0.33 1.0 1.00 0.02 0.02) = 0.009% HA THR 41 - QG LYS+ 92 16.49 +/- 5.06 0.892% * 0.1133% (0.49 1.0 1.00 0.02 0.02) = 0.007% HA THR 41 - HG2 LYS+ 20 11.76 +/- 2.14 0.901% * 0.0807% (0.35 1.0 1.00 0.02 0.02) = 0.005% HB THR 11 - QG LYS+ 92 13.83 +/- 2.96 0.626% * 0.1053% (0.46 1.0 1.00 0.02 0.02) = 0.005% HA PRO 23 - HG2 LYS+ 20 11.37 +/- 1.02 0.723% * 0.0750% (0.33 1.0 1.00 0.02 0.15) = 0.004% HA LYS+ 20 - QG LYS+ 99 20.30 +/- 7.79 2.557% * 0.0211% (0.09 1.0 1.00 0.02 0.02) = 0.004% HA THR 62 - QG LYS+ 92 14.02 +/- 5.19 1.881% * 0.0206% (0.09 1.0 1.00 0.02 0.02) = 0.003% HA THR 14 - HG2 LYS+ 20 11.98 +/- 2.26 1.020% * 0.0375% (0.16 1.0 1.00 0.02 0.02) = 0.003% HA THR 41 - QG LYS+ 21 15.94 +/- 2.72 0.368% * 0.0937% (0.41 1.0 1.00 0.02 0.02) = 0.003% HA THR 14 - QG LYS+ 92 15.89 +/- 3.03 0.623% * 0.0527% (0.23 1.0 1.00 0.02 0.02) = 0.002% HA MET 96 - QG LYS+ 99 9.76 +/- 1.46 1.375% * 0.0211% (0.09 1.0 1.00 0.02 0.02) = 0.002% HA THR 41 - QG LYS+ 99 17.30 +/- 6.51 0.833% * 0.0315% (0.14 1.0 1.00 0.02 0.02) = 0.002% HA PHE 91 - QG LYS+ 99 13.85 +/- 4.15 1.371% * 0.0185% (0.08 1.0 1.00 0.02 0.92) = 0.002% HB THR 11 - QG LYS+ 21 15.60 +/- 1.56 0.278% * 0.0871% (0.38 1.0 1.00 0.02 0.02) = 0.002% HB THR 11 - QG LYS+ 99 16.83 +/- 5.74 0.820% * 0.0293% (0.13 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 20 - QG LYS+ 92 20.21 +/- 4.14 0.290% * 0.0760% (0.33 1.0 1.00 0.02 0.02) = 0.002% HA MET 96 - HG2 LYS+ 20 21.04 +/- 6.00 0.392% * 0.0541% (0.24 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 93 - QG LYS+ 99 12.19 +/- 2.48 0.815% * 0.0250% (0.11 1.0 1.00 0.02 0.02) = 0.001% HA SER 45 - HG2 LYS+ 20 14.73 +/- 2.24 0.397% * 0.0507% (0.22 1.0 1.00 0.02 0.02) = 0.001% HA TYR 100 - QG LYS+ 92 14.32 +/- 3.66 0.842% * 0.0232% (0.10 1.0 1.00 0.02 0.02) = 0.001% HA PHE 91 - HG2 LYS+ 20 18.96 +/- 3.83 0.412% * 0.0473% (0.21 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - QG LYS+ 99 18.87 +/- 5.94 1.136% * 0.0146% (0.06 1.0 1.00 0.02 0.02) = 0.001% HA SER 45 - QG LYS+ 99 15.97 +/- 5.05 0.815% * 0.0198% (0.09 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 93 - QG LYS+ 21 22.07 +/- 3.80 0.177% * 0.0742% (0.32 1.0 1.00 0.02 0.02) = 0.001% HA PRO 23 - QG LYS+ 92 23.21 +/- 4.10 0.104% * 0.1053% (0.46 1.0 1.00 0.02 0.02) = 0.001% HA MET 96 - QG LYS+ 21 22.68 +/- 5.34 0.174% * 0.0628% (0.27 1.0 1.00 0.02 0.02) = 0.001% HA SER 45 - QG LYS+ 21 19.11 +/- 1.79 0.153% * 0.0589% (0.26 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - QG LYS+ 21 17.45 +/- 1.90 0.203% * 0.0435% (0.19 1.0 1.00 0.02 0.02) = 0.001% HA TYR 100 - HG2 LYS+ 20 21.82 +/- 7.26 0.373% * 0.0166% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA PHE 91 - QG LYS+ 21 22.86 +/- 3.14 0.107% * 0.0550% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - QG LYS+ 99 23.51 +/- 6.47 0.175% * 0.0293% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - QG LYS+ 99 15.19 +/- 4.19 0.543% * 0.0091% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - HG2 LYS+ 20 19.58 +/- 2.64 0.186% * 0.0233% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA TYR 100 - QG LYS+ 21 23.40 +/- 7.03 0.201% * 0.0192% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HG2 LYS+ 20 16.91 +/- 2.65 0.258% * 0.0146% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 21 18.71 +/- 1.97 0.158% * 0.0170% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 90 - QG LYS+ 21 23.79 +/- 2.08 0.077% * 0.0270% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - QG LYS+ 99 18.67 +/- 4.68 0.320% * 0.0057% (0.02 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.023, support = 1.44, residual support = 6.6: HB3 TYR 100 - QG LYS+ 99 3.00 +/- 0.38 89.549% * 62.4747% (0.02 1.45 6.66) = 99.112% kept HB2 ASP- 83 - QG LYS+ 92 12.03 +/- 1.98 1.969% * 10.5371% (0.27 0.02 0.02) = 0.368% kept HB2 ASP- 83 - HG2 LYS+ 20 14.48 +/- 2.53 1.051% * 7.5034% (0.19 0.02 0.02) = 0.140% kept HB3 TYR 100 - HG2 LYS+ 20 21.92 +/- 7.58 2.409% * 2.2005% (0.06 0.02 0.02) = 0.094% HB3 TYR 100 - QG LYS+ 21 23.46 +/- 7.65 1.942% * 2.5540% (0.07 0.02 0.02) = 0.088% HB2 ASP- 83 - QG LYS+ 99 15.41 +/- 4.96 1.664% * 2.9310% (0.07 0.02 0.02) = 0.086% HB3 TYR 100 - QG LYS+ 92 14.91 +/- 3.19 1.063% * 3.0902% (0.08 0.02 0.02) = 0.058% HB2 ASP- 83 - QG LYS+ 21 19.70 +/- 2.01 0.353% * 8.7089% (0.22 0.02 0.02) = 0.054% Distance limit 3.29 A violated in 0 structures by 0.02 A, kept. Peak 1415 (1.51, 1.35, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.723, support = 4.22, residual support = 79.1: HG12 ILE 9 - HB2 LYS+ 20 5.04 +/- 2.77 54.821% * 37.0441% (0.69 3.33 17.30) = 50.236% kept QD LYS+ 21 - HB2 LYS+ 20 6.66 +/- 1.36 32.458% * 61.9045% (0.75 5.13 141.62) = 49.704% kept QD LYS+ 32 - HB2 LYS+ 20 11.29 +/- 2.11 3.599% * 0.2756% (0.86 0.02 0.02) = 0.025% QG LYS+ 33 - HB2 LYS+ 20 11.44 +/- 1.60 3.760% * 0.1353% (0.42 0.02 0.02) = 0.013% HB3 ARG+ 47 - HB2 LYS+ 20 13.29 +/- 2.22 2.840% * 0.1686% (0.53 0.02 0.02) = 0.012% HB3 LYS+ 58 - HB2 LYS+ 20 14.28 +/- 1.32 1.513% * 0.2287% (0.71 0.02 0.02) = 0.009% HG2 LYS+ 66 - HB2 LYS+ 20 17.28 +/- 0.88 0.841% * 0.0858% (0.27 0.02 0.02) = 0.002% QD LYS+ 118 - HB2 LYS+ 20 57.40 +/-15.05 0.167% * 0.1574% (0.49 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.23 A, kept. Peak 1416 (1.52, 1.12, 38.31 ppm): 10 chemical-shift based assignments, quality = 0.443, support = 6.58, residual support = 186.8: O T HD3 LYS+ 20 - HB3 LYS+ 20 3.39 +/- 0.58 51.035% * 53.0941% (0.36 10.0 10.00 6.71 203.84) = 78.699% kept QD LYS+ 21 - HB3 LYS+ 20 6.43 +/- 1.08 14.780% * 42.4531% (0.84 1.0 1.00 6.81 141.62) = 18.223% kept HG12 ILE 9 - HB3 LYS+ 20 5.31 +/- 1.97 26.985% * 3.9093% (0.30 1.0 1.00 1.77 17.30) = 3.064% kept QD LYS+ 32 - HB3 LYS+ 20 11.31 +/- 1.80 1.881% * 0.1034% (0.70 1.0 1.00 0.02 0.02) = 0.006% HB3 LYS+ 58 - HB3 LYS+ 20 14.70 +/- 1.78 0.913% * 0.0982% (0.66 1.0 1.00 0.02 0.02) = 0.003% HB3 ARG+ 47 - HB3 LYS+ 20 13.63 +/- 2.41 2.278% * 0.0256% (0.17 1.0 1.00 0.02 0.02) = 0.002% HG LEU 61 - HB3 LYS+ 20 15.37 +/- 2.60 0.937% * 0.0531% (0.36 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 66 - HB3 LYS+ 20 17.38 +/- 1.34 0.471% * 0.0987% (0.66 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 69 - HB3 LYS+ 20 15.72 +/- 1.30 0.591% * 0.0399% (0.27 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 118 - HB3 LYS+ 20 57.78 +/-15.12 0.129% * 0.1246% (0.84 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.29 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 = 0.663, support = 2.01, residual support = 20.3: T QD1 LEU 7 - HB2 LYS+ 20 5.13 +/- 0.81 14.081% * 59.4214% (0.69 10.00 1.98 23.03) = 72.207% kept QD1 ILE 9 - HB2 LYS+ 20 4.50 +/- 1.95 23.516% * 6.8479% (0.60 1.00 2.66 17.30) = 13.897% kept QG2 ILE 9 - HB2 LYS+ 20 5.37 +/- 2.22 20.086% * 4.2843% (0.49 1.00 2.02 17.30) = 7.426% kept T QG2 THR 10 - HB2 LYS+ 20 8.33 +/- 1.05 2.483% * 27.8891% (0.66 10.00 0.98 0.02) = 5.977% kept T QD1 LEU 68 - HB2 LYS+ 20 7.52 +/- 1.43 4.415% * 0.6920% (0.80 10.00 0.02 0.02) = 0.264% kept QG2 VAL 39 - HB2 LYS+ 20 9.57 +/- 1.89 2.884% * 0.4742% (0.46 1.00 0.24 0.02) = 0.118% kept QD2 LEU 37 - HB2 LYS+ 20 9.21 +/- 2.08 8.752% * 0.0723% (0.84 1.00 0.02 0.02) = 0.055% QG2 ILE 79 - HB2 LYS+ 20 5.06 +/- 1.35 20.000% * 0.0208% (0.24 1.00 0.02 0.02) = 0.036% QD1 LEU 50 - HB2 LYS+ 20 10.47 +/- 1.54 1.588% * 0.0723% (0.84 1.00 0.02 0.02) = 0.010% T HG LEU 71 - HB2 LYS+ 20 14.80 +/- 0.96 0.554% * 0.1313% (0.15 10.00 0.02 0.02) = 0.006% QG1 VAL 84 - HB2 LYS+ 20 14.02 +/- 1.66 0.622% * 0.0455% (0.53 1.00 0.02 0.02) = 0.002% QG2 VAL 84 - HB2 LYS+ 20 12.48 +/- 1.90 0.977% * 0.0231% (0.27 1.00 0.02 0.02) = 0.002% QG1 VAL 114 - HB2 LYS+ 20 43.14 +/-11.17 0.043% * 0.0256% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 1 structures by 0.19 A, kept. Peak 1418 (1.33, 4.51, 54.16 ppm): 22 chemical-shift based assignments, quality = 0.271, support = 7.18, residual support = 202.1: O HB2 LYS+ 20 - HA LYS+ 20 2.83 +/- 0.25 48.265% * 36.6008% (0.23 10.0 7.42 203.84) = 56.827% kept O HG2 LYS+ 20 - HA LYS+ 20 3.71 +/- 0.16 22.579% * 55.7051% (0.34 10.0 6.94 203.84) = 40.460% kept HB3 LYS+ 21 - HA LYS+ 20 4.63 +/- 0.49 12.657% * 6.5918% (0.14 1.0 5.82 141.62) = 2.684% kept HB3 LEU 35 - HA LYS+ 20 8.57 +/- 2.71 6.625% * 0.0571% (0.35 1.0 0.02 0.02) = 0.012% HG2 LYS+ 20 - HA ASP- 93 18.95 +/- 4.66 0.932% * 0.1100% (0.68 1.0 0.02 0.02) = 0.003% HG3 ARG+ 47 - HA ASP- 93 12.90 +/- 4.40 2.315% * 0.0331% (0.20 1.0 0.02 0.02) = 0.002% HG3 LYS+ 58 - HA ASP- 93 20.71 +/- 5.75 0.483% * 0.1150% (0.71 1.0 0.02 0.02) = 0.002% HB3 LEU 28 - HA ASP- 93 17.52 +/- 5.60 0.726% * 0.0723% (0.45 1.0 0.02 0.02) = 0.002% QG2 THR 10 - HA ASP- 93 12.19 +/- 2.21 1.114% * 0.0388% (0.24 1.0 0.02 0.02) = 0.001% HB3 LEU 35 - HA ASP- 93 17.30 +/- 3.45 0.355% * 0.1127% (0.70 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA ASP- 93 19.48 +/- 5.71 0.624% * 0.0633% (0.39 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - HA ASP- 93 19.40 +/- 3.95 0.510% * 0.0723% (0.45 1.0 0.02 0.02) = 0.001% QG2 THR 10 - HA LYS+ 20 10.28 +/- 1.02 1.121% * 0.0196% (0.12 1.0 0.02 0.02) = 0.001% HG3 LYS+ 58 - HA LYS+ 20 16.66 +/- 1.72 0.271% * 0.0582% (0.36 1.0 0.02 0.02) = 0.001% HB3 LYS+ 21 - HA ASP- 93 23.95 +/- 4.77 0.269% * 0.0447% (0.28 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HA LYS+ 20 15.89 +/- 1.36 0.290% * 0.0366% (0.23 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 20 16.09 +/- 1.27 0.283% * 0.0320% (0.20 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HA LYS+ 20 16.12 +/- 1.92 0.301% * 0.0168% (0.10 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA ASP- 93 29.15 +/- 7.35 0.150% * 0.0331% (0.20 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA LYS+ 20 35.12 +/-11.15 0.097% * 0.0168% (0.10 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA LYS+ 20 63.41 +/-14.72 0.022% * 0.0571% (0.35 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA ASP- 93 57.48 +/-10.63 0.011% * 0.1127% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.324, support = 7.44, residual support = 203.7: O T HB3 LYS+ 20 - HA LYS+ 20 2.66 +/- 0.27 48.813% * 55.6402% (0.36 10.0 10.00 7.38 203.84) = 62.859% kept O T HG3 LYS+ 20 - HA LYS+ 20 2.89 +/- 0.40 41.080% * 38.9918% (0.26 10.0 10.00 7.55 203.84) = 37.072% kept T QG2 THR 14 - HA ASP- 93 14.48 +/- 3.44 0.790% * 0.9724% (0.64 1.0 10.00 0.02 0.02) = 0.018% T QG2 THR 11 - HA LYS+ 20 9.22 +/- 1.98 1.507% * 0.3214% (0.21 1.0 10.00 0.02 0.02) = 0.011% T HG3 LYS+ 20 - HA ASP- 93 19.72 +/- 4.84 0.596% * 0.7700% (0.50 1.0 10.00 0.02 0.02) = 0.011% T HB3 LYS+ 20 - HA ASP- 93 19.66 +/- 4.24 0.415% * 1.0988% (0.72 1.0 10.00 0.02 0.02) = 0.011% T QG2 THR 11 - HA ASP- 93 12.68 +/- 2.39 0.654% * 0.6346% (0.42 1.0 10.00 0.02 0.02) = 0.010% QG2 THR 10 - HA ASP- 93 12.19 +/- 2.21 0.773% * 0.0993% (0.65 1.0 1.00 0.02 0.02) = 0.002% T QG2 THR 2 - HA ASP- 93 26.15 +/- 3.92 0.061% * 1.0053% (0.66 1.0 10.00 0.02 0.02) = 0.001% QG2 THR 14 - HA LYS+ 20 10.08 +/- 1.97 1.215% * 0.0492% (0.32 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA LYS+ 20 10.28 +/- 1.02 0.892% * 0.0503% (0.33 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 78 - HA LYS+ 20 10.82 +/- 1.24 0.746% * 0.0434% (0.28 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 32 - HA ASP- 93 16.10 +/- 5.25 0.785% * 0.0382% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 68 - HA LYS+ 20 12.19 +/- 0.59 0.503% * 0.0434% (0.28 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 2 - HA LYS+ 20 13.49 +/- 0.66 0.359% * 0.0509% (0.33 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA ASP- 93 19.52 +/- 4.50 0.185% * 0.0857% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HA ASP- 93 21.97 +/- 4.68 0.136% * 0.0857% (0.56 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 32 - HA LYS+ 20 13.59 +/- 2.24 0.490% * 0.0194% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 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 = 7.0, residual support = 203.6: T HD2 LYS+ 20 - HA LYS+ 20 2.53 +/- 0.55 80.434% * 93.7153% (0.14 10.00 7.01 203.84) = 99.905% kept T HD2 LYS+ 20 - HA ASP- 93 20.16 +/- 5.44 1.472% * 1.8507% (0.28 10.00 0.02 0.02) = 0.036% HB2 LEU 61 - HA ASP- 93 14.70 +/- 5.64 4.499% * 0.2792% (0.42 1.00 0.02 0.02) = 0.017% QD1 LEU 71 - HA ASP- 93 16.54 +/- 4.69 1.216% * 0.4833% (0.72 1.00 0.02 0.02) = 0.008% HD2 LYS+ 34 - HA LYS+ 20 8.48 +/- 1.49 2.492% * 0.1813% (0.27 1.00 0.02 0.02) = 0.006% QB ARG+ 78 - HA LYS+ 20 10.61 +/- 0.80 1.646% * 0.2362% (0.35 1.00 0.02 0.02) = 0.005% HB3 LEU 71 - HA ASP- 93 19.04 +/- 5.78 1.023% * 0.3768% (0.56 1.00 0.02 0.02) = 0.005% QD1 LEU 71 - HA LYS+ 20 12.84 +/- 1.58 1.131% * 0.2448% (0.36 1.00 0.02 0.02) = 0.004% HB2 LEU 37 - HA LYS+ 20 11.72 +/- 1.67 1.857% * 0.1314% (0.20 1.00 0.02 0.02) = 0.003% QB ARG+ 78 - HA ASP- 93 17.57 +/- 3.71 0.330% * 0.4665% (0.70 1.00 0.02 0.02) = 0.002% HD2 LYS+ 34 - HA ASP- 93 19.45 +/- 5.09 0.388% * 0.3581% (0.53 1.00 0.02 0.02) = 0.002% HB2 LEU 37 - HA ASP- 93 19.16 +/- 5.06 0.407% * 0.2594% (0.39 1.00 0.02 0.02) = 0.001% HB3 LEU 71 - HA LYS+ 20 16.01 +/- 1.40 0.548% * 0.1908% (0.28 1.00 0.02 0.02) = 0.001% HB2 LEU 61 - HA LYS+ 20 17.02 +/- 2.56 0.659% * 0.1414% (0.21 1.00 0.02 0.02) = 0.001% QB LYS+ 109 - HA LYS+ 20 34.61 +/-11.09 0.305% * 0.2410% (0.36 1.00 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA ASP- 93 21.57 +/- 5.21 0.375% * 0.1682% (0.25 1.00 0.02 0.02) = 0.001% QB LYS+ 109 - HA ASP- 93 28.89 +/- 7.11 0.118% * 0.4759% (0.71 1.00 0.02 0.02) = 0.001% QB GLU- 3 - HA LYS+ 20 14.06 +/- 0.60 0.670% * 0.0385% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LYS+ 20 19.06 +/- 1.68 0.299% * 0.0852% (0.13 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HA ASP- 93 25.65 +/- 4.20 0.130% * 0.0761% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.02 A, kept. Peak 1421 (6.49, 1.35, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.724, support = 5.89, residual support = 50.0: T QE TYR 22 - HB2 LYS+ 20 2.78 +/- 0.67 100.000% *100.0000% (0.72 10.00 5.89 50.00) = 100.000% kept Distance limit 4.35 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 = 11.2, residual support = 141.6: HN LYS+ 21 - HB2 LYS+ 20 3.99 +/- 0.49 100.000% *100.0000% (0.84 11.18 141.62) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.05 A, kept. Peak 1423 (8.73, 1.35, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 9.78, residual support = 203.8: O HN LYS+ 20 - HB2 LYS+ 20 2.93 +/- 0.49 94.626% * 99.9135% (0.84 10.0 9.78 203.84) = 99.995% kept HN LYS+ 32 - HB2 LYS+ 20 10.04 +/- 2.13 5.374% * 0.0865% (0.72 1.0 0.02 0.02) = 0.005% Distance limit 4.07 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 = 6.88, residual support = 50.0: T QE TYR 22 - HB3 LYS+ 20 2.88 +/- 0.78 100.000% *100.0000% (0.73 10.00 6.88 50.00) = 100.000% kept Distance limit 5.02 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 = 12.1, residual support = 141.6: HN LYS+ 21 - HB3 LYS+ 20 3.70 +/- 0.55 100.000% *100.0000% (0.87 12.13 141.62) = 100.000% kept Distance limit 4.49 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 = 9.58, residual support = 203.8: O HN LYS+ 20 - HB3 LYS+ 20 3.27 +/- 0.50 94.814% * 99.9135% (0.84 10.0 9.58 203.84) = 99.995% kept HN LYS+ 32 - HB3 LYS+ 20 10.03 +/- 1.80 5.186% * 0.0865% (0.73 1.0 0.02 0.02) = 0.005% Distance limit 4.89 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 = 0.363, support = 8.68, residual support = 190.7: HN LYS+ 20 - HG2 LYS+ 20 4.37 +/- 0.37 54.228% * 58.1295% (0.35 9.46 203.84) = 78.945% kept HN LYS+ 20 - QG LYS+ 21 6.22 +/- 0.51 20.333% * 41.2292% (0.41 5.78 141.62) = 20.995% kept HN LYS+ 32 - HG2 LYS+ 20 9.84 +/- 1.87 7.145% * 0.1064% (0.30 0.02 0.02) = 0.019% HN LYS+ 32 - QG LYS+ 92 16.44 +/- 3.99 4.122% * 0.1494% (0.43 0.02 0.02) = 0.015% HN LYS+ 20 - QG LYS+ 99 20.26 +/- 7.38 8.904% * 0.0480% (0.14 0.02 0.02) = 0.011% HN LYS+ 32 - QG LYS+ 21 11.91 +/- 0.97 2.936% * 0.1234% (0.35 0.02 0.02) = 0.009% HN LYS+ 20 - QG LYS+ 92 19.63 +/- 3.84 1.038% * 0.1726% (0.49 0.02 0.02) = 0.004% HN LYS+ 32 - QG LYS+ 99 17.96 +/- 5.00 1.294% * 0.0415% (0.12 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.02 A, kept. Peak 1428 (7.56, 1.30, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.404, support = 8.8, residual support = 125.7: HN LYS+ 21 - QG LYS+ 21 3.63 +/- 0.55 65.047% * 51.7694% (0.42 8.60 118.73) = 69.631% kept HN LYS+ 21 - HG2 LYS+ 20 4.94 +/- 0.52 30.563% * 48.0443% (0.36 9.26 141.62) = 30.363% kept HN LYS+ 21 - QG LYS+ 99 21.05 +/- 7.65 3.502% * 0.0405% (0.14 0.02 0.02) = 0.003% HN LYS+ 21 - QG LYS+ 92 21.14 +/- 4.20 0.889% * 0.1457% (0.51 0.02 0.02) = 0.003% Distance limit 3.96 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 = 11.0, residual support = 141.6: HN LYS+ 21 - HG3 LYS+ 20 4.29 +/- 0.87 100.000% *100.0000% (0.78 10.97 141.62) = 100.000% kept Distance limit 4.54 A violated in 0 structures by 0.20 A, kept. Peak 1430 (8.73, 1.11, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.81, support = 10.0, residual support = 203.8: HN LYS+ 20 - HG3 LYS+ 20 3.49 +/- 0.58 94.609% * 99.8074% (0.81 10.03 203.84) = 99.989% kept HN LYS+ 32 - HG3 LYS+ 20 10.98 +/- 1.99 5.391% * 0.1926% (0.78 0.02 0.02) = 0.011% Distance limit 4.40 A violated in 0 structures by 0.01 A, kept. Peak 1431 (4.50, 1.78, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.155, support = 6.99, residual support = 203.5: T HA LYS+ 20 - HD2 LYS+ 20 2.53 +/- 0.55 88.500% * 90.0681% (0.15 10.00 7.01 203.84) = 99.814% kept T HA ASP- 93 - HD2 LYS+ 20 20.16 +/- 5.44 1.618% * 5.6335% (0.96 10.00 0.02 0.02) = 0.114% kept HA PRO 23 - HD2 LYS+ 20 10.78 +/- 1.50 2.040% * 1.2769% (0.34 1.00 0.13 0.15) = 0.033% HB THR 11 - HD2 LYS+ 20 11.99 +/- 2.53 2.326% * 0.5064% (0.86 1.00 0.02 0.02) = 0.015% HA THR 41 - HD2 LYS+ 20 12.75 +/- 2.95 2.625% * 0.2617% (0.45 1.00 0.02 0.02) = 0.009% HA THR 14 - HD2 LYS+ 20 13.80 +/- 2.26 0.954% * 0.5633% (0.96 1.00 0.02 0.02) = 0.007% HA MET 96 - HD2 LYS+ 20 21.84 +/- 6.99 0.445% * 0.5824% (0.99 1.00 0.02 0.02) = 0.003% HA ALA 13 - HD2 LYS+ 20 15.32 +/- 2.57 0.818% * 0.2191% (0.37 1.00 0.02 0.02) = 0.002% HA THR 62 - HD2 LYS+ 20 18.58 +/- 2.81 0.426% * 0.4010% (0.68 1.00 0.02 0.02) = 0.002% HA ASP- 90 - HD2 LYS+ 20 21.36 +/- 3.18 0.249% * 0.4876% (0.83 1.00 0.02 0.02) = 0.002% Distance limit 3.36 A violated in 0 structures by 0.02 A, kept. Peak 1432 (4.51, 1.54, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.307, support = 6.48, residual support = 203.3: HA LYS+ 20 - HD3 LYS+ 20 3.25 +/- 0.66 74.007% * 93.6821% (0.31 6.50 203.84) = 99.759% kept HA ASP- 93 - HD3 LYS+ 20 19.94 +/- 5.31 4.456% * 0.9260% (0.99 0.02 0.02) = 0.059% HA THR 41 - HD3 LYS+ 20 11.97 +/- 3.08 4.634% * 0.6418% (0.68 0.02 0.02) = 0.043% HB THR 11 - HD3 LYS+ 20 11.70 +/- 2.41 3.119% * 0.9260% (0.99 0.02 0.02) = 0.042% HA THR 14 - HD3 LYS+ 20 13.49 +/- 2.52 2.877% * 0.7481% (0.80 0.02 0.02) = 0.031% HA PRO 23 - HD3 LYS+ 20 11.09 +/- 1.58 3.973% * 0.5290% (0.56 0.02 0.15) = 0.030% HA MET 96 - HD3 LYS+ 20 21.63 +/- 6.78 0.971% * 0.8838% (0.94 0.02 0.02) = 0.012% HA SER 45 - HD3 LYS+ 20 15.95 +/- 2.89 1.530% * 0.2598% (0.28 0.02 0.02) = 0.006% HA THR 62 - HD3 LYS+ 20 18.31 +/- 2.87 0.806% * 0.4189% (0.45 0.02 0.02) = 0.005% HA ALA 13 - HD3 LYS+ 20 14.91 +/- 2.69 1.811% * 0.1849% (0.20 0.02 0.02) = 0.005% HA ASP- 90 - HD3 LYS+ 20 21.03 +/- 3.18 0.531% * 0.5667% (0.60 0.02 0.02) = 0.004% HA PHE 91 - HD3 LYS+ 20 20.31 +/- 4.46 1.285% * 0.2330% (0.25 0.02 0.02) = 0.004% Distance limit 3.68 A violated in 0 structures by 0.08 A, kept. Peak 1433 (2.87, 1.54, 28.93 ppm): 3 chemical-shift based assignments, quality = 0.836, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HD3 LYS+ 20 15.85 +/- 3.27 31.818% * 50.2459% (0.98 0.02 0.02) = 55.339% kept HB3 TYR 100 - HD3 LYS+ 20 22.14 +/- 8.42 22.777% * 42.8167% (0.83 0.02 0.02) = 33.758% kept HE3 LYS+ 33 - HD3 LYS+ 20 13.56 +/- 2.90 45.404% * 6.9374% (0.13 0.02 0.02) = 10.903% kept Distance limit 3.15 A violated in 20 structures by 8.36 A, eliminated. Peak unassigned. Peak 1434 (1.78, 1.54, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.977, support = 5.39, residual support = 203.8: O HD2 LYS+ 20 - HD3 LYS+ 20 1.75 +/- 0.00 94.013% * 98.6955% (0.98 10.0 1.00 5.39 203.84) = 99.996% kept T HB2 LEU 61 - HD3 LYS+ 20 16.12 +/- 3.11 0.221% * 0.9980% (0.99 1.0 10.00 0.02 0.02) = 0.002% HD2 LYS+ 34 - HD3 LYS+ 20 6.78 +/- 1.94 4.576% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 71 - HD3 LYS+ 20 12.68 +/- 2.11 0.363% * 0.0378% (0.37 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HD3 LYS+ 20 15.07 +/- 1.17 0.159% * 0.0769% (0.76 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HD3 LYS+ 20 11.75 +/- 0.71 0.328% * 0.0311% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HD3 LYS+ 20 18.76 +/- 2.63 0.098% * 0.0972% (0.96 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HD3 LYS+ 20 33.66 +/-10.71 0.090% * 0.0343% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 20 15.97 +/- 2.02 0.153% * 0.0155% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.78 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 = 0.321, support = 5.02, residual support = 195.7: O HG2 LYS+ 20 - HD3 LYS+ 20 2.62 +/- 0.29 70.836% * 43.4946% (0.25 10.0 1.00 5.20 203.84) = 87.023% kept HB3 LYS+ 21 - HD3 LYS+ 20 6.11 +/- 1.18 10.724% * 27.0220% (0.80 1.0 1.00 3.87 141.62) = 8.185% kept QG LYS+ 21 - HD3 LYS+ 20 6.71 +/- 0.99 5.932% * 28.3690% (0.83 1.0 1.00 3.89 141.62) = 4.754% kept HG12 ILE 48 - HD3 LYS+ 20 11.41 +/- 3.12 2.186% * 0.1744% (1.00 1.0 1.00 0.02 0.02) = 0.011% HB3 LEU 31 - HD3 LYS+ 20 9.81 +/- 2.28 2.978% * 0.1198% (0.68 1.0 1.00 0.02 0.02) = 0.010% QG2 THR 10 - HD3 LYS+ 20 9.65 +/- 1.32 1.990% * 0.0700% (0.40 1.0 1.00 0.02 0.02) = 0.004% QG LYS+ 99 - HD3 LYS+ 20 19.33 +/- 7.64 2.078% * 0.0595% (0.34 1.0 1.00 0.02 0.02) = 0.003% HG13 ILE 79 - HD3 LYS+ 20 9.56 +/- 1.38 1.953% * 0.0595% (0.34 1.0 1.00 0.02 0.02) = 0.003% T HG3 LYS+ 58 - HD3 LYS+ 20 17.50 +/- 2.16 0.302% * 0.3452% (0.20 1.0 10.00 0.02 0.02) = 0.003% QG LYS+ 92 - HD3 LYS+ 20 19.01 +/- 4.31 0.586% * 0.1740% (0.99 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 58 - HD3 LYS+ 20 16.77 +/- 1.97 0.334% * 0.0634% (0.36 1.0 1.00 0.02 0.02) = 0.001% QB ALA 116 - HD3 LYS+ 20 47.55 +/-12.32 0.100% * 0.0485% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.02 A, kept. Peak 1436 (1.13, 1.54, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.599, support = 6.77, residual support = 203.8: O T HB3 LYS+ 20 - HD3 LYS+ 20 3.39 +/- 0.58 36.073% * 79.0233% (0.76 10.0 10.00 6.71 203.84) = 71.237% kept O HG3 LYS+ 20 - HD3 LYS+ 20 2.67 +/- 0.31 56.210% * 20.4633% (0.20 10.0 1.00 6.93 203.84) = 28.745% kept QG2 THR 14 - HD3 LYS+ 20 9.60 +/- 2.53 4.308% * 0.0955% (0.92 1.0 1.00 0.02 0.02) = 0.010% QG2 THR 10 - HD3 LYS+ 20 9.65 +/- 1.32 1.445% * 0.0885% (0.85 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 68 - HD3 LYS+ 20 12.68 +/- 1.69 0.671% * 0.1014% (0.98 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 78 - HD3 LYS+ 20 12.06 +/- 1.23 0.626% * 0.1014% (0.98 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 2 - HD3 LYS+ 20 14.42 +/- 1.13 0.376% * 0.0927% (0.89 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 74 - HD3 LYS+ 20 17.01 +/- 1.45 0.239% * 0.0181% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HD3 LYS+ 20 36.52 +/- 9.74 0.051% * 0.0160% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 7.26, residual support = 203.8: O HD2 LYS+ 20 - HB3 LYS+ 20 3.00 +/- 0.47 88.431% * 99.6506% (0.60 10.0 7.26 203.84) = 99.993% kept HB3 MET 46 - HB3 LYS+ 20 10.77 +/- 2.27 8.597% * 0.0362% (0.22 1.0 0.02 0.02) = 0.004% QB GLU- 3 - HB3 LYS+ 20 14.10 +/- 0.82 1.029% * 0.1372% (0.82 1.0 0.02 0.02) = 0.002% HB2 LEU 61 - HB3 LYS+ 20 14.85 +/- 2.77 1.308% * 0.0706% (0.42 1.0 0.02 0.02) = 0.001% HB3 LYS+ 66 - HB3 LYS+ 20 17.38 +/- 1.96 0.636% * 0.1053% (0.63 1.0 0.02 0.02) = 0.001% Distance limit 4.88 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 = 9.44, residual support = 141.6: HN LYS+ 21 - HD2 LYS+ 20 3.31 +/- 0.96 100.000% *100.0000% (0.92 9.44 141.62) = 100.000% kept Distance limit 4.28 A violated in 0 structures by 0.06 A, kept. Peak 1439 (7.55, 1.54, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.92, support = 8.56, residual support = 141.6: HN LYS+ 21 - HD3 LYS+ 20 4.02 +/- 0.64 100.000% *100.0000% (0.92 8.56 141.62) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.12 A, kept. Peak 1440 (4.95, 5.38, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.676, support = 6.34, residual support = 42.0: HA ASP- 6 - HA LYS+ 21 2.35 +/- 0.31 93.659% * 73.6361% (0.67 6.42 42.74) = 98.120% kept HA GLU- 19 - HA LYS+ 21 6.40 +/- 0.19 5.053% * 26.0775% (0.81 1.89 4.75) = 1.875% kept HA ILE 48 - HA LYS+ 21 12.59 +/- 1.70 1.288% * 0.2864% (0.84 0.02 0.02) = 0.005% Distance limit 3.79 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 = 5.23, residual support = 118.7: O T HB2 LYS+ 21 - HA LYS+ 21 2.67 +/- 0.30 90.238% * 99.6489% (0.81 10.0 10.00 5.23 118.73) = 99.994% kept HG12 ILE 79 - HA LYS+ 21 7.70 +/- 1.01 4.577% * 0.0503% (0.41 1.0 1.00 0.02 0.02) = 0.003% HG12 ILE 9 - HA LYS+ 21 8.97 +/- 1.61 3.210% * 0.0503% (0.41 1.0 1.00 0.02 0.76) = 0.002% QG LYS+ 33 - HA LYS+ 21 13.34 +/- 1.70 0.891% * 0.0827% (0.67 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA LYS+ 21 14.72 +/- 1.21 0.625% * 0.0969% (0.79 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 47 - HA LYS+ 21 17.04 +/- 1.82 0.459% * 0.0709% (0.58 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.721, support = 5.43, residual support = 118.7: O T QG LYS+ 21 - HA LYS+ 21 2.46 +/- 0.26 55.937% * 60.6941% (0.81 10.0 10.00 5.51 118.73) = 69.929% kept O T HB3 LYS+ 21 - HA LYS+ 21 2.83 +/- 0.24 38.262% * 38.1453% (0.51 10.0 10.00 5.23 118.73) = 30.062% kept T QG LYS+ 99 - HA LYS+ 21 21.93 +/- 7.37 0.530% * 0.3309% (0.44 1.0 10.00 0.02 0.02) = 0.004% T QG LYS+ 92 - HA LYS+ 21 21.83 +/- 4.05 0.139% * 0.6069% (0.81 1.0 10.00 0.02 0.02) = 0.002% HG13 ILE 79 - HA LYS+ 21 7.86 +/- 0.94 2.189% * 0.0331% (0.44 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 31 - HA LYS+ 21 9.49 +/- 2.11 1.316% * 0.0546% (0.73 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 48 - HA LYS+ 21 12.64 +/- 2.28 0.752% * 0.0595% (0.80 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA LYS+ 21 12.09 +/- 0.84 0.513% * 0.0261% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LYS+ 21 14.72 +/- 1.21 0.289% * 0.0213% (0.28 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HA LYS+ 21 49.18 +/-13.61 0.074% * 0.0282% (0.38 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 4.83, residual support = 55.2: T QG1 VAL 4 - HA LYS+ 21 3.54 +/- 0.31 78.431% * 99.8184% (0.82 10.00 4.83 55.22) = 99.986% kept QB ALA 24 - HA LYS+ 21 8.20 +/- 0.27 6.610% * 0.0778% (0.64 1.00 0.02 0.02) = 0.007% QD1 LEU 31 - HA LYS+ 21 8.43 +/- 1.56 7.566% * 0.0347% (0.29 1.00 0.02 0.02) = 0.003% QD1 ILE 48 - HA LYS+ 21 10.00 +/- 1.75 5.109% * 0.0496% (0.41 1.00 0.02 0.02) = 0.003% QG2 THR 10 - HA LYS+ 21 12.09 +/- 0.84 2.284% * 0.0195% (0.16 1.00 0.02 0.02) = 0.001% Distance limit 4.27 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 = 0.691, support = 4.23, residual support = 118.8: O HB3 LYS+ 21 - HB2 LYS+ 21 1.75 +/- 0.00 66.954% * 59.7723% (0.76 10.0 3.97 118.73) = 79.512% kept O QG LYS+ 21 - HB2 LYS+ 21 2.32 +/- 0.15 29.675% * 34.5240% (0.44 10.0 5.25 118.73) = 20.355% kept HG2 LYS+ 20 - HB2 LYS+ 21 7.47 +/- 0.83 1.219% * 5.4607% (0.38 1.0 3.68 141.62) = 0.132% kept HB3 LEU 31 - HB2 LYS+ 21 10.59 +/- 2.07 0.428% * 0.0251% (0.32 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HB2 LYS+ 21 14.20 +/- 2.55 0.191% * 0.0547% (0.69 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 LYS+ 21 11.33 +/- 2.29 0.595% * 0.0094% (0.12 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 21 13.41 +/- 1.05 0.161% * 0.0234% (0.30 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - HB2 LYS+ 21 10.22 +/- 1.05 0.388% * 0.0094% (0.12 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 LYS+ 21 22.92 +/- 4.22 0.050% * 0.0529% (0.67 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HB2 LYS+ 21 17.46 +/- 1.76 0.077% * 0.0251% (0.32 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 LYS+ 21 17.09 +/- 1.27 0.076% * 0.0243% (0.31 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - HB2 LYS+ 21 22.53 +/- 7.85 0.177% * 0.0094% (0.12 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 LYS+ 21 64.28 +/-15.94 0.008% * 0.0094% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 2.64 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 = 6.43, residual support = 55.2: T QG1 VAL 4 - HB2 LYS+ 21 3.69 +/- 0.62 80.180% * 99.8184% (0.76 10.00 6.43 55.22) = 99.988% kept QB ALA 24 - HB2 LYS+ 21 9.34 +/- 0.47 5.425% * 0.0778% (0.59 1.00 0.02 0.02) = 0.005% QD1 ILE 48 - HB2 LYS+ 21 11.31 +/- 1.95 5.576% * 0.0496% (0.38 1.00 0.02 0.02) = 0.003% QD1 LEU 31 - HB2 LYS+ 21 9.71 +/- 1.57 6.429% * 0.0347% (0.26 1.00 0.02 0.02) = 0.003% QG2 THR 10 - HB2 LYS+ 21 13.41 +/- 1.05 2.390% * 0.0195% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 3.91 A violated in 0 structures by 0.14 A, kept. Peak 1446 (0.65, 1.31, 34.75 ppm): 4 chemical-shift based assignments, quality = 0.25, support = 6.86, residual support = 55.1: T QG1 VAL 4 - HB3 LYS+ 21 3.83 +/- 0.78 84.587% * 96.8257% (0.25 10.00 6.87 55.22) = 99.783% kept T QD1 ILE 48 - HB3 LYS+ 21 11.23 +/- 1.95 5.532% * 2.8323% (0.73 10.00 0.02 0.02) = 0.191% kept QD1 LEU 31 - HB3 LYS+ 21 9.64 +/- 1.37 7.203% * 0.2782% (0.72 1.00 0.02 0.02) = 0.024% QG2 THR 10 - HB3 LYS+ 21 13.33 +/- 0.97 2.678% * 0.0638% (0.16 1.00 0.02 0.02) = 0.002% Distance limit 3.69 A violated in 0 structures by 0.40 A, kept. Peak 1447 (1.48, 1.31, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.724, support = 3.97, residual support = 118.7: O T HB2 LYS+ 21 - HB3 LYS+ 21 1.75 +/- 0.00 98.162% * 99.7007% (0.72 10.0 10.00 3.97 118.73) = 99.999% kept HG12 ILE 79 - HB3 LYS+ 21 10.13 +/- 1.07 0.562% * 0.0730% (0.53 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 33 - HB3 LYS+ 21 13.15 +/- 2.16 0.423% * 0.0569% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 9 - HB3 LYS+ 21 10.29 +/- 2.11 0.645% * 0.0280% (0.20 1.0 1.00 0.02 0.76) = 0.000% HB3 LYS+ 58 - HB3 LYS+ 21 17.24 +/- 1.39 0.110% * 0.0962% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB3 ARG+ 47 - HB3 LYS+ 21 18.65 +/- 2.02 0.097% * 0.0451% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.77 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 20.97 +/- 2.41 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 4.94 A violated in 20 structures by 16.04 A, eliminated. Peak unassigned. Peak 1449 (2.87, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.626, support = 0.02, residual support = 0.02: HB2 ASP- 83 - HB2 LYS+ 21 21.18 +/- 2.49 24.947% * 48.5742% (0.74 0.02 0.02) = 44.360% kept HB3 TYR 100 - HB2 LYS+ 21 25.70 +/- 8.98 26.107% * 43.6597% (0.67 0.02 0.02) = 41.725% kept HE3 LYS+ 33 - HB2 LYS+ 21 16.23 +/- 2.78 48.946% * 7.7660% (0.12 0.02 0.02) = 13.915% kept Distance limit 4.41 A violated in 20 structures by 10.07 A, eliminated. Peak unassigned. Peak 1450 (4.96, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.759, support = 6.28, residual support = 42.1: HA ASP- 6 - HB2 LYS+ 21 4.43 +/- 0.75 80.130% * 91.4227% (0.76 6.37 42.74) = 98.208% kept HA GLU- 19 - HB2 LYS+ 21 7.73 +/- 0.85 15.878% * 8.3671% (0.44 1.02 4.75) = 1.781% kept HA ILE 48 - HB2 LYS+ 21 14.44 +/- 1.93 3.992% * 0.2101% (0.56 0.02 0.02) = 0.011% Distance limit 4.93 A violated in 0 structures by 0.08 A, kept. Peak 1451 (5.39, 1.48, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.756, support = 5.22, residual support = 118.3: O T HA LYS+ 21 - HB2 LYS+ 21 2.67 +/- 0.30 94.828% * 94.1995% (0.76 10.0 10.00 5.23 118.73) = 99.665% kept HA TYR 5 - HB2 LYS+ 21 7.16 +/- 0.59 5.172% * 5.8005% (0.59 1.0 1.00 1.58 4.80) = 0.335% kept Distance limit 3.93 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 = 0.716, support = 5.84, residual support = 41.8: HA ASP- 6 - HB3 LYS+ 21 4.73 +/- 0.40 77.948% * 89.0508% (0.72 1.00 5.96 42.74) = 97.587% kept HA GLU- 19 - HB3 LYS+ 21 7.81 +/- 0.58 18.775% * 8.7593% (0.41 1.00 1.03 4.75) = 2.312% kept T HA ILE 48 - HB3 LYS+ 21 14.41 +/- 1.89 3.276% * 2.1900% (0.53 10.00 0.02 0.02) = 0.101% kept Distance limit 4.86 A violated in 0 structures by 0.06 A, kept. Peak 1453 (5.38, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.584, support = 5.22, residual support = 118.5: O T HA LYS+ 21 - HB3 LYS+ 21 2.83 +/- 0.24 94.627% * 96.3868% (0.58 10.0 10.00 5.23 118.73) = 99.788% kept HA TYR 5 - HB3 LYS+ 21 7.50 +/- 0.75 5.373% * 3.6132% (0.20 1.0 1.00 2.16 4.80) = 0.212% kept Distance limit 3.80 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 = 0.681, support = 5.49, residual support = 117.9: O T HA LYS+ 21 - QG LYS+ 21 2.46 +/- 0.26 88.747% * 92.5477% (0.68 10.0 10.00 5.51 118.73) = 99.311% kept HA TYR 5 - QG LYS+ 21 5.39 +/- 0.65 9.376% * 5.9794% (0.37 1.0 1.00 2.41 4.80) = 0.678% kept T HA LYS+ 21 - QG LYS+ 99 21.93 +/- 7.37 0.959% * 0.7410% (0.55 1.0 10.00 0.02 0.02) = 0.009% T HA LYS+ 21 - QG LYS+ 92 21.83 +/- 4.05 0.232% * 0.6569% (0.48 1.0 10.00 0.02 0.02) = 0.002% HA TYR 5 - QG LYS+ 99 24.12 +/- 6.87 0.527% * 0.0398% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA TYR 5 - QG LYS+ 92 23.59 +/- 4.26 0.159% * 0.0353% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.561, support = 7.59, residual support = 41.6: HA ASP- 6 - QG LYS+ 21 3.43 +/- 0.46 71.147% * 74.7087% (0.56 1.00 7.79 42.74) = 96.901% kept HA GLU- 19 - QG LYS+ 21 7.40 +/- 0.77 8.388% * 18.6392% (0.67 1.00 1.61 4.75) = 2.850% kept T HA ILE 48 - QG LYS+ 21 13.22 +/- 1.72 2.459% * 2.3953% (0.70 10.00 0.02 0.02) = 0.107% kept T HA ILE 48 - QG LYS+ 92 14.10 +/- 3.12 2.128% * 1.7002% (0.49 10.00 0.02 0.02) = 0.066% HA GLU- 19 - QG LYS+ 99 20.66 +/- 7.85 11.727% * 0.1851% (0.54 1.00 0.02 0.02) = 0.040% T HA ILE 48 - QG LYS+ 99 17.67 +/- 3.67 0.749% * 1.9178% (0.56 10.00 0.02 0.02) = 0.026% HA ASP- 6 - QG LYS+ 99 22.43 +/- 7.28 2.364% * 0.1536% (0.45 1.00 0.02 0.02) = 0.007% HA GLU- 19 - QG LYS+ 92 20.08 +/- 4.13 0.635% * 0.1641% (0.48 1.00 0.02 0.02) = 0.002% HA ASP- 6 - QG LYS+ 92 22.16 +/- 4.09 0.402% * 0.1361% (0.40 1.00 0.02 0.02) = 0.001% Distance limit 3.89 A violated in 0 structures by 0.07 A, kept. Peak 1457 (2.87, 1.29, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.483, support = 1.45, residual support = 6.65: HB3 TYR 100 - QG LYS+ 99 3.00 +/- 0.38 81.694% * 92.1614% (0.48 1.45 6.66) = 99.844% kept HB3 TYR 100 - QG LYS+ 21 23.46 +/- 7.65 1.789% * 1.5837% (0.60 0.02 0.02) = 0.038% HB2 ASP- 83 - QG LYS+ 92 12.03 +/- 1.98 1.793% * 1.2507% (0.48 0.02 0.02) = 0.030% HB2 ASP- 83 - QG LYS+ 99 15.41 +/- 4.96 1.522% * 1.4108% (0.54 0.02 0.02) = 0.028% HE3 LYS+ 33 - QG LYS+ 21 14.98 +/- 2.71 5.133% * 0.2817% (0.11 0.02 0.02) = 0.019% HB3 TYR 100 - QG LYS+ 92 14.91 +/- 3.19 0.970% * 1.1241% (0.43 0.02 0.02) = 0.014% HE3 LYS+ 33 - QG LYS+ 92 16.36 +/- 5.27 4.049% * 0.2000% (0.08 0.02 0.02) = 0.011% HE3 LYS+ 33 - QG LYS+ 99 17.78 +/- 6.92 2.727% * 0.2256% (0.09 0.02 0.02) = 0.008% HB2 ASP- 83 - QG LYS+ 21 19.70 +/- 2.01 0.321% * 1.7620% (0.67 0.02 0.02) = 0.008% Distance limit 3.18 A violated in 0 structures by 0.05 A, kept. Peak 1458 (1.29, 1.52, 29.57 ppm): 30 chemical-shift based assignments, quality = 0.69, support = 4.55, residual support = 118.5: O QG LYS+ 21 - QD LYS+ 21 2.08 +/- 0.04 51.033% * 59.0390% (0.76 10.0 4.37 118.73) = 74.661% kept O HB3 LYS+ 21 - QD LYS+ 21 2.75 +/- 0.50 27.180% * 37.1051% (0.48 10.0 5.15 118.73) = 24.991% kept HG12 ILE 48 - QD LYS+ 32 4.88 +/- 2.31 10.058% * 0.8833% (0.21 1.0 1.08 16.32) = 0.220% kept HB3 LEU 31 - QD LYS+ 32 6.35 +/- 1.03 2.289% * 2.1464% (0.19 1.0 2.87 151.90) = 0.122% kept QB ALA 116 - QD LYS+ 118 6.90 +/- 0.68 1.526% * 0.0296% (0.38 1.0 0.02 0.02) = 0.001% HB3 LEU 31 - QD LYS+ 21 9.79 +/- 1.74 0.695% * 0.0531% (0.69 1.0 0.02 0.02) = 0.001% QG LYS+ 92 - QD LYS+ 32 13.70 +/- 4.73 2.093% * 0.0167% (0.22 1.0 0.02 0.02) = 0.001% HG13 ILE 79 - QD LYS+ 21 9.34 +/- 0.97 0.642% * 0.0322% (0.42 1.0 0.02 0.02) = 0.001% HG12 ILE 48 - QD LYS+ 21 13.11 +/- 2.15 0.327% * 0.0579% (0.75 1.0 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 32 8.45 +/- 2.49 1.417% * 0.0072% (0.09 1.0 0.02 1.84) = 0.000% QG LYS+ 99 - QD LYS+ 21 20.45 +/- 6.76 0.232% * 0.0322% (0.42 1.0 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 21 12.50 +/- 1.03 0.260% * 0.0254% (0.33 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 32 10.88 +/- 2.07 0.687% * 0.0091% (0.12 1.0 0.02 0.29) = 0.000% QG LYS+ 92 - QD LYS+ 21 20.95 +/- 3.65 0.072% * 0.0590% (0.76 1.0 0.02 0.02) = 0.000% QG LYS+ 21 - QD LYS+ 32 13.02 +/- 1.19 0.233% * 0.0167% (0.22 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD LYS+ 21 15.06 +/- 1.25 0.143% * 0.0207% (0.27 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 32 15.63 +/- 4.93 0.314% * 0.0091% (0.12 1.0 0.02 0.02) = 0.000% QG LYS+ 21 - QD LYS+ 118 52.92 +/-14.75 0.044% * 0.0637% (0.82 1.0 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 118 57.09 +/-15.34 0.038% * 0.0572% (0.74 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 32 14.04 +/- 1.50 0.196% * 0.0105% (0.14 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - QD LYS+ 118 58.93 +/-16.42 0.043% * 0.0400% (0.52 1.0 0.02 0.02) = 0.000% HG13 ILE 79 - QD LYS+ 118 57.88 +/-15.39 0.039% * 0.0347% (0.45 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD LYS+ 32 13.50 +/- 1.91 0.232% * 0.0059% (0.08 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD LYS+ 118 59.05 +/-16.18 0.059% * 0.0224% (0.29 1.0 0.02 0.02) = 0.000% QB ALA 116 - QD LYS+ 21 44.09 +/-12.35 0.048% * 0.0274% (0.35 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 118 55.79 +/-14.17 0.020% * 0.0624% (0.81 1.0 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 118 46.88 +/-11.60 0.020% * 0.0273% (0.35 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 118 46.62 +/- 9.27 0.008% * 0.0637% (0.82 1.0 0.02 0.02) = 0.000% QG LYS+ 99 - QD LYS+ 118 43.60 +/- 7.89 0.013% * 0.0347% (0.45 1.0 0.02 0.02) = 0.000% QB ALA 116 - QD LYS+ 32 40.93 +/-10.78 0.040% * 0.0077% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 2.42 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 = 0.264, support = 6.93, residual support = 57.6: T QG1 VAL 4 - QD LYS+ 21 2.75 +/- 1.21 50.001% * 75.2795% (0.27 10.00 7.32 55.22) = 89.281% kept QD1 ILE 48 - QD LYS+ 32 4.71 +/- 1.70 23.039% * 10.7305% (0.22 1.00 3.45 16.32) = 5.864% kept QD1 LEU 31 - QD LYS+ 32 4.82 +/- 0.95 17.025% * 11.9417% (0.22 1.00 3.91 151.90) = 4.822% kept QD1 LEU 31 - QD LYS+ 21 8.93 +/- 1.08 2.246% * 0.2163% (0.78 1.00 0.02 0.02) = 0.012% QD1 ILE 48 - QD LYS+ 21 10.51 +/- 1.81 1.694% * 0.2202% (0.79 1.00 0.02 0.02) = 0.009% T QG1 VAL 4 - QD LYS+ 32 11.33 +/- 1.33 1.597% * 0.2125% (0.08 10.00 0.02 0.02) = 0.008% T QG1 VAL 4 - QD LYS+ 118 49.49 +/-14.11 0.084% * 0.8117% (0.29 10.00 0.02 0.02) = 0.002% QG2 THR 10 - QD LYS+ 21 12.50 +/- 1.03 0.945% * 0.0496% (0.18 1.00 0.02 0.02) = 0.001% QG2 THR 10 - QD LYS+ 32 8.45 +/- 2.49 3.279% * 0.0140% (0.05 1.00 0.02 1.84) = 0.001% QD1 LEU 31 - QD LYS+ 118 47.32 +/-12.44 0.045% * 0.2332% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 48 - QD LYS+ 118 46.63 +/-11.58 0.024% * 0.2374% (0.85 1.00 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 118 46.88 +/-11.60 0.021% * 0.0535% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.08 A, kept. Peak 1460 (2.88, 1.52, 29.57 ppm): 12 chemical-shift based assignments, quality = 0.0716, support = 1.66, residual support = 52.9: HE3 LYS+ 33 - QD LYS+ 32 3.35 +/- 1.34 75.600% * 57.0284% (0.07 1.68 53.62) = 98.604% kept HE3 LYS+ 33 - QD LYS+ 21 14.96 +/- 3.11 17.377% * 2.3995% (0.24 0.02 0.02) = 0.954% kept HB2 ASP- 83 - QD LYS+ 32 11.50 +/- 3.15 3.794% * 1.7570% (0.18 0.02 0.02) = 0.152% kept HB3 TYR 100 - QD LYS+ 21 23.36 +/- 7.71 0.744% * 7.7056% (0.78 0.02 0.02) = 0.131% kept HB2 ASP- 83 - QD LYS+ 21 19.66 +/- 2.51 0.388% * 6.2253% (0.63 0.02 0.02) = 0.055% HB3 TYR 100 - QD LYS+ 32 18.42 +/- 5.30 0.901% * 2.1748% (0.22 0.02 0.02) = 0.045% HB2 ASP- 54 - QD LYS+ 21 20.40 +/- 1.59 0.442% * 2.1616% (0.22 0.02 0.02) = 0.022% HB2 ASP- 54 - QD LYS+ 118 61.88 +/-18.31 0.216% * 2.3306% (0.24 0.02 0.02) = 0.011% HB3 TYR 100 - QD LYS+ 118 48.49 +/- 8.42 0.051% * 8.3081% (0.85 0.02 0.02) = 0.010% HB2 ASP- 83 - QD LYS+ 118 53.91 +/-12.43 0.042% * 6.7120% (0.68 0.02 0.02) = 0.006% HB2 ASP- 54 - QD LYS+ 32 21.17 +/- 1.45 0.385% * 0.6101% (0.06 0.02 0.02) = 0.005% HE3 LYS+ 33 - QD LYS+ 118 55.15 +/-14.22 0.062% * 2.5872% (0.26 0.02 0.02) = 0.004% Distance limit 2.76 A violated in 1 structures by 0.37 A, kept. Peak 1461 (4.96, 1.52, 29.57 ppm): 9 chemical-shift based assignments, quality = 0.769, support = 6.51, residual support = 41.3: HA ASP- 6 - QD LYS+ 21 3.80 +/- 0.89 63.375% * 81.8721% (0.78 6.69 42.74) = 95.953% kept HA GLU- 19 - QD LYS+ 21 7.35 +/- 1.54 12.179% * 15.7941% (0.45 2.26 4.75) = 3.557% kept HA ILE 48 - QD LYS+ 32 7.00 +/- 2.21 17.817% * 1.4383% (0.16 0.57 16.32) = 0.474% kept HA ILE 48 - QD LYS+ 21 13.29 +/- 1.60 2.862% * 0.1792% (0.57 0.02 0.02) = 0.009% HA ASP- 6 - QD LYS+ 32 14.29 +/- 1.63 1.645% * 0.0690% (0.22 0.02 0.02) = 0.002% HA ASP- 6 - QD LYS+ 118 59.35 +/-16.51 0.346% * 0.2638% (0.85 0.02 0.02) = 0.002% HA GLU- 19 - QD LYS+ 32 14.83 +/- 2.08 1.473% * 0.0394% (0.13 0.02 0.02) = 0.001% HA GLU- 19 - QD LYS+ 118 58.83 +/-15.33 0.172% * 0.1507% (0.48 0.02 0.02) = 0.000% HA ILE 48 - QD LYS+ 118 56.44 +/-13.96 0.130% * 0.1932% (0.62 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.02 A, kept. Peak 1462 (5.39, 1.52, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.766, support = 5.49, residual support = 112.6: HA LYS+ 21 - QD LYS+ 21 3.03 +/- 0.61 81.801% * 76.6152% (0.78 5.68 118.73) = 94.659% kept HA TYR 5 - QD LYS+ 21 5.66 +/- 0.94 15.544% * 22.7311% (0.60 2.16 4.80) = 5.337% kept HA LYS+ 21 - QD LYS+ 32 13.35 +/- 1.38 1.272% * 0.0762% (0.22 0.02 0.02) = 0.001% HA TYR 5 - QD LYS+ 118 60.10 +/-17.43 0.356% * 0.2270% (0.65 0.02 0.02) = 0.001% HA TYR 5 - QD LYS+ 32 15.02 +/- 1.48 0.893% * 0.0594% (0.17 0.02 0.02) = 0.001% HA LYS+ 21 - QD LYS+ 118 58.92 +/-16.30 0.134% * 0.2911% (0.84 0.02 0.02) = 0.001% Distance limit 4.25 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 = 9.29, residual support = 118.7: HN LYS+ 21 - QD LYS+ 21 3.70 +/- 1.11 95.815% * 99.7079% (0.76 9.29 118.73) = 99.996% kept HN LYS+ 21 - QD LYS+ 32 13.01 +/- 1.46 3.684% * 0.0606% (0.22 0.02 0.02) = 0.002% HN LYS+ 21 - QD LYS+ 118 58.41 +/-15.80 0.501% * 0.2315% (0.82 0.02 0.02) = 0.001% Distance limit 4.33 A violated in 0 structures by 0.09 A, kept. Peak 1464 (7.55, 1.29, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.532, support = 8.59, residual support = 118.7: HN LYS+ 21 - QG LYS+ 21 3.63 +/- 0.55 93.316% * 99.6498% (0.53 8.60 118.73) = 99.987% kept HN LYS+ 21 - QG LYS+ 99 21.05 +/- 7.65 5.424% * 0.1856% (0.43 0.02 0.02) = 0.011% HN LYS+ 21 - QG LYS+ 92 21.14 +/- 4.20 1.260% * 0.1646% (0.38 0.02 0.02) = 0.002% Distance limit 3.79 A violated in 0 structures by 0.11 A, kept. Peak 1465 (8.54, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.69, support = 6.76, residual support = 83.3: HN TYR 22 - QG LYS+ 21 3.40 +/- 0.82 72.974% * 97.0323% (0.70 6.80 83.92) = 99.217% kept HN GLU- 94 - QG LYS+ 92 5.62 +/- 0.71 22.572% * 2.4569% (0.08 1.57 0.02) = 0.777% kept HN TYR 22 - QG LYS+ 99 21.77 +/- 6.78 0.974% * 0.2286% (0.56 0.02 0.02) = 0.003% HN TYR 22 - QG LYS+ 92 21.31 +/- 3.85 0.529% * 0.2027% (0.49 0.02 0.02) = 0.002% HN GLU- 94 - QG LYS+ 99 12.25 +/- 1.90 2.394% * 0.0354% (0.09 0.02 0.02) = 0.001% HN GLU- 94 - QG LYS+ 21 21.90 +/- 4.59 0.556% * 0.0442% (0.11 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.01 A, kept. Peak 1466 (7.55, 1.31, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.704, support = 8.23, residual support = 118.7: O HN LYS+ 21 - HB3 LYS+ 21 2.58 +/- 0.44 100.000% *100.0000% (0.70 10.0 8.23 118.73) = 100.000% kept Distance limit 3.94 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 = 8.24, residual support = 118.7: O HN LYS+ 21 - HB2 LYS+ 21 2.88 +/- 0.39 100.000% *100.0000% (0.76 10.0 8.24 118.73) = 100.000% kept Distance limit 3.78 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 = 8.98, residual support = 118.7: O HN LYS+ 21 - HA LYS+ 21 2.88 +/- 0.04 100.000% *100.0000% (0.64 10.0 8.98 118.73) = 100.000% kept Distance limit 3.85 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 = 6.9, residual support = 83.9: O HN TYR 22 - HA LYS+ 21 2.19 +/- 0.02 99.692% * 99.9845% (0.84 10.0 6.90 83.92) = 100.000% kept HN GLU- 94 - HA LYS+ 21 22.87 +/- 5.10 0.308% * 0.0155% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.07 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 = 6.55, residual support = 83.9: HN TYR 22 - HB2 LYS+ 21 4.21 +/- 0.27 97.529% * 99.8951% (0.69 6.55 83.92) = 99.997% kept HN GLU- 94 - HB2 LYS+ 21 23.94 +/- 5.45 2.471% * 0.1049% (0.24 0.02 0.02) = 0.003% Distance limit 4.97 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 = 6.8, residual support = 83.9: HN TYR 22 - HB3 LYS+ 21 4.35 +/- 0.27 96.625% * 99.9545% (0.73 6.80 83.92) = 99.998% kept HN GLU- 94 - HB3 LYS+ 21 23.80 +/- 5.65 3.375% * 0.0455% (0.11 0.02 0.02) = 0.002% Distance limit 4.67 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 = 0.478, support = 2.49, residual support = 8.79: HN LYS+ 92 - QG LYS+ 92 3.25 +/- 0.92 62.788% * 68.9691% (0.49 2.54 8.91) = 93.800% kept HN PHE 91 - QG LYS+ 92 6.36 +/- 0.63 11.235% * 24.6376% (0.24 1.86 7.21) = 5.995% kept HN ASP- 44 - QG LYS+ 92 14.34 +/- 3.79 4.683% * 0.4535% (0.41 0.02 0.02) = 0.046% HN LYS+ 92 - QG LYS+ 99 13.48 +/- 3.29 2.418% * 0.6124% (0.56 0.02 0.02) = 0.032% HN PHE 91 - QG LYS+ 99 14.04 +/- 4.25 4.645% * 0.2981% (0.27 0.02 0.92) = 0.030% HN LEU 35 - QG LYS+ 21 10.35 +/- 1.09 2.735% * 0.4331% (0.39 0.02 0.02) = 0.026% HN ASP- 44 - QG LYS+ 99 16.03 +/- 5.52 1.855% * 0.5116% (0.47 0.02 0.02) = 0.021% HN LEU 35 - QG LYS+ 92 17.02 +/- 3.75 1.602% * 0.3074% (0.28 0.02 0.02) = 0.011% HN ASP- 44 - QG LYS+ 21 16.63 +/- 2.11 0.645% * 0.6389% (0.58 0.02 0.02) = 0.009% HN LYS+ 92 - QG LYS+ 21 22.81 +/- 3.70 0.485% * 0.7649% (0.70 0.02 0.02) = 0.008% HN LEU 35 - QG LYS+ 99 17.67 +/- 5.49 0.942% * 0.3467% (0.32 0.02 0.02) = 0.007% HN ASP- 30 - QG LYS+ 92 17.85 +/- 4.74 3.176% * 0.0735% (0.07 0.02 0.02) = 0.005% HN ASP- 30 - QG LYS+ 21 13.05 +/- 1.05 1.434% * 0.1035% (0.09 0.02 0.02) = 0.003% HN PHE 91 - QG LYS+ 21 22.74 +/- 2.12 0.329% * 0.3723% (0.34 0.02 0.02) = 0.003% HN ASP- 30 - QG LYS+ 99 19.23 +/- 5.90 0.747% * 0.0829% (0.08 0.02 0.02) = 0.001% HN VAL 114 - QG LYS+ 21 47.44 +/-13.56 0.108% * 0.5554% (0.51 0.02 0.02) = 0.001% HN VAL 114 - QG LYS+ 92 40.33 +/- 8.20 0.103% * 0.3943% (0.36 0.02 0.02) = 0.001% HN VAL 114 - QG LYS+ 99 36.32 +/- 5.57 0.068% * 0.4447% (0.41 0.02 0.02) = 0.001% Distance limit 4.33 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 = 0.366, support = 7.27, residual support = 34.9: HN LEU 7 - QG LYS+ 21 4.91 +/- 0.36 70.198% * 98.3154% (0.37 7.28 34.97) = 99.852% kept HN VAL 43 - QG LYS+ 92 14.73 +/- 4.01 9.592% * 0.3610% (0.49 0.02 0.02) = 0.050% HN VAL 43 - QG LYS+ 99 16.05 +/- 5.59 7.112% * 0.4072% (0.55 0.02 0.02) = 0.042% HN VAL 43 - QG LYS+ 21 15.07 +/- 2.17 3.604% * 0.5086% (0.69 0.02 0.02) = 0.027% HN LEU 7 - QG LYS+ 99 21.24 +/- 6.92 8.130% * 0.2162% (0.29 0.02 0.02) = 0.025% HN LEU 7 - QG LYS+ 92 20.51 +/- 3.88 1.364% * 0.1916% (0.26 0.02 0.02) = 0.004% Distance limit 4.75 A violated in 0 structures by 0.23 A, kept. Peak 1474 (6.92, 2.26, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.546, support = 6.31, residual support = 178.1: O QD TYR 22 - HB3 TYR 22 2.38 +/- 0.13 95.222% * 99.7989% (0.55 10.0 6.31 178.10) = 99.996% kept QD TYR 77 - HB3 TYR 22 7.95 +/- 1.03 3.708% * 0.0850% (0.47 1.0 0.02 0.02) = 0.003% HD22 ASN 88 - HB3 TYR 22 19.24 +/- 1.98 0.203% * 0.0965% (0.53 1.0 0.02 0.02) = 0.000% HN GLY 59 - HB3 TYR 22 12.45 +/- 1.80 0.867% * 0.0195% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.60 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 = 7.58, residual support = 178.1: O HN TYR 22 - HB3 TYR 22 2.44 +/- 0.15 99.587% * 99.9857% (0.58 10.0 7.58 178.10) = 100.000% kept HN ASN 12 - HB3 TYR 22 15.60 +/- 1.13 0.413% * 0.0143% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.95 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 = 178.1: O QD TYR 22 - HB2 TYR 22 2.67 +/- 0.10 95.368% * 99.7989% (0.52 10.0 6.31 178.10) = 99.997% kept QD TYR 77 - HB2 TYR 22 8.91 +/- 1.12 3.009% * 0.0850% (0.44 1.0 0.02 0.02) = 0.003% HD22 ASN 88 - HB2 TYR 22 19.16 +/- 2.15 0.304% * 0.0965% (0.51 1.0 0.02 0.02) = 0.000% HN GLY 59 - HB2 TYR 22 12.51 +/- 2.18 1.318% * 0.0195% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.63 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 = 7.75, residual support = 178.1: O HN TYR 22 - HB2 TYR 22 3.63 +/- 0.10 98.703% * 99.9857% (0.55 10.0 7.75 178.10) = 100.000% kept HN ASN 12 - HB2 TYR 22 15.76 +/- 1.26 1.297% * 0.0143% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 4.17 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 = 7.1, residual support = 178.1: QD TYR 22 - HA TYR 22 2.23 +/- 0.29 98.259% * 99.4354% (0.89 7.10 178.10) = 99.996% kept QD TYR 77 - HA TYR 22 10.55 +/- 0.95 1.128% * 0.2388% (0.76 0.02 0.02) = 0.003% HD22 ASN 88 - HA TYR 22 20.26 +/- 2.07 0.184% * 0.2710% (0.86 0.02 0.02) = 0.001% HN GLY 59 - HA TYR 22 14.96 +/- 2.11 0.430% * 0.0547% (0.17 0.02 0.02) = 0.000% Distance limit 3.61 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 = 9.1, residual support = 178.1: O HN TYR 22 - HA TYR 22 2.93 +/- 0.02 99.444% * 99.9126% (0.64 10.0 9.10 178.10) = 100.000% kept HN GLU- 94 - HA TYR 22 21.64 +/- 4.82 0.556% * 0.0874% (0.56 1.0 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.504, support = 2.52, residual support = 23.8: QD1 LEU 68 - HB2 TYR 22 2.41 +/- 1.47 55.697% * 31.4128% (0.58 1.89 4.02) = 64.908% kept QD1 LEU 7 - HB2 TYR 22 3.34 +/- 0.50 22.684% * 39.0869% (0.35 3.86 63.88) = 32.893% kept QD1 ILE 9 - HB2 TYR 22 8.03 +/- 1.55 1.892% * 23.0933% (0.51 1.60 8.27) = 1.621% kept QD1 LEU 50 - HB2 TYR 22 8.01 +/- 1.90 2.656% * 4.5800% (0.49 0.33 0.64) = 0.451% kept QG2 ILE 9 - HB2 TYR 22 8.56 +/- 1.96 5.933% * 0.2549% (0.44 0.02 8.27) = 0.056% QG2 ILE 79 - HB2 TYR 22 5.56 +/- 0.87 7.560% * 0.1495% (0.26 0.02 1.11) = 0.042% QD2 LEU 37 - HB2 TYR 22 11.42 +/- 1.49 0.666% * 0.3328% (0.58 0.02 0.02) = 0.008% QG2 THR 10 - HB2 TYR 22 10.69 +/- 1.01 0.786% * 0.2492% (0.43 0.02 0.02) = 0.007% QG2 VAL 39 - HB2 TYR 22 12.76 +/- 1.72 0.442% * 0.2422% (0.42 0.02 0.02) = 0.004% QG1 VAL 84 - HB2 TYR 22 14.42 +/- 1.21 0.347% * 0.2671% (0.47 0.02 0.02) = 0.003% HG LEU 71 - HB2 TYR 22 9.49 +/- 0.74 0.883% * 0.1030% (0.18 0.02 0.02) = 0.003% QG2 VAL 84 - HB2 TYR 22 13.03 +/- 1.13 0.413% * 0.1624% (0.28 0.02 0.02) = 0.002% QG1 VAL 114 - HB2 TYR 22 43.69 +/-11.94 0.041% * 0.0660% (0.12 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.527, support = 3.11, residual support = 46.6: QD1 LEU 7 - HB3 TYR 22 2.25 +/- 0.49 48.477% * 48.1037% (0.53 1.00 3.59 63.88) = 71.065% kept QD1 LEU 68 - HB3 TYR 22 3.12 +/- 1.45 32.690% * 26.9692% (0.53 1.00 2.01 4.02) = 26.867% kept QD1 LEU 50 - HB3 TYR 22 7.63 +/- 1.64 5.032% * 6.7203% (0.60 1.00 0.44 0.64) = 1.030% kept QD1 ILE 9 - HB3 TYR 22 7.46 +/- 1.40 2.176% * 14.7524% (0.37 1.00 1.58 8.27) = 0.978% kept T QG1 VAL 84 - HB3 TYR 22 15.01 +/- 1.22 0.254% * 1.6245% (0.32 10.00 0.02 0.02) = 0.013% QG2 ILE 79 - HB3 TYR 22 5.28 +/- 0.79 5.963% * 0.0687% (0.14 1.00 0.02 1.11) = 0.012% QG2 ILE 9 - HB3 TYR 22 8.13 +/- 1.79 2.536% * 0.1503% (0.30 1.00 0.02 8.27) = 0.012% T QG2 VAL 84 - HB3 TYR 22 13.51 +/- 1.20 0.389% * 0.7699% (0.15 10.00 0.02 0.02) = 0.009% QD2 LEU 37 - HB3 TYR 22 11.84 +/- 1.59 0.676% * 0.2850% (0.56 1.00 0.02 0.02) = 0.006% QG2 THR 10 - HB3 TYR 22 10.56 +/- 0.86 0.528% * 0.2365% (0.47 1.00 0.02 0.02) = 0.004% QG2 VAL 38 - HB3 TYR 22 9.59 +/- 1.96 0.924% * 0.0541% (0.11 1.00 0.02 0.02) = 0.002% QG2 VAL 39 - HB3 TYR 22 12.92 +/- 1.71 0.293% * 0.1384% (0.27 1.00 0.02 0.02) = 0.001% QG1 VAL 114 - HB3 TYR 22 44.03 +/-12.04 0.062% * 0.1269% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.58, support = 5.87, residual support = 28.0: QG1 VAL 4 - HB3 TYR 22 4.32 +/- 0.42 41.978% * 82.6859% (0.60 6.27 30.14) = 92.281% kept QB ALA 24 - HB3 TYR 22 6.24 +/- 0.28 13.816% * 14.0288% (0.47 1.36 0.14) = 5.153% kept QD1 LEU 31 - HB3 TYR 22 5.30 +/- 1.88 30.613% * 3.1029% (0.21 0.68 5.27) = 2.525% kept QD1 ILE 48 - HB3 TYR 22 7.52 +/- 1.56 10.519% * 0.1310% (0.30 0.02 0.02) = 0.037% QG2 THR 10 - HB3 TYR 22 10.56 +/- 0.86 3.073% * 0.0515% (0.12 0.02 0.02) = 0.004% Distance limit 4.59 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 = 0.596, support = 5.63, residual support = 110.5: HD3 PRO 23 - HB3 TYR 22 4.29 +/- 0.34 78.065% * 98.7937% (0.60 5.63 110.62) = 99.933% kept HA2 GLY 76 - HB3 TYR 22 9.11 +/- 0.61 8.925% * 0.3455% (0.59 0.02 0.02) = 0.040% HB3 SER 27 - HB3 TYR 22 10.94 +/- 0.78 4.944% * 0.2172% (0.37 0.02 0.02) = 0.014% HA GLU- 36 - HB3 TYR 22 12.63 +/- 1.32 3.340% * 0.1344% (0.23 0.02 0.02) = 0.006% QA GLY 86 - HB3 TYR 22 19.65 +/- 0.93 0.858% * 0.3387% (0.58 0.02 0.02) = 0.004% HA VAL 38 - HB3 TYR 22 13.23 +/- 1.52 2.923% * 0.0485% (0.08 0.02 0.02) = 0.002% QA GLY 87 - HB3 TYR 22 19.40 +/- 1.90 0.945% * 0.1221% (0.21 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.08 A, kept. Peak 1484 (4.03, 2.26, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 6.19, residual support = 110.6: HD2 PRO 23 - HB3 TYR 22 4.69 +/- 0.17 92.785% * 99.4475% (0.47 6.19 110.62) = 99.993% kept HA1 GLY 53 - HB3 TYR 22 15.76 +/- 2.31 3.429% * 0.0736% (0.11 0.02 0.02) = 0.003% HA1 GLY 40 - HB3 TYR 22 17.38 +/- 1.29 1.921% * 0.1169% (0.17 0.02 0.02) = 0.002% HA VAL 114 - HB3 TYR 22 53.00 +/-14.51 0.347% * 0.3052% (0.44 0.02 0.02) = 0.001% HA VAL 97 - HB3 TYR 22 21.95 +/- 5.20 1.518% * 0.0569% (0.08 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.11 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 3.81 +/- 0.35 97.029% * 99.8388% (0.58 10.00 6.20 110.62) = 99.999% kept HA1 GLY 40 - HB2 TYR 22 17.09 +/- 1.48 1.157% * 0.0770% (0.44 1.00 0.02 0.02) = 0.001% HB THR 106 - HB2 TYR 22 32.21 +/-10.18 0.474% * 0.0414% (0.24 1.00 0.02 0.02) = 0.000% HB2 SER 45 - HB2 TYR 22 17.40 +/- 1.05 1.092% * 0.0176% (0.10 1.00 0.02 0.02) = 0.000% HA VAL 114 - HB2 TYR 22 52.58 +/-14.44 0.248% * 0.0251% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.02 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 2.91 +/- 0.43 85.641% * 99.5802% (0.49 10.00 5.64 110.62) = 99.992% kept HA2 GLY 76 - HB2 TYR 22 10.74 +/- 0.62 2.067% * 0.0955% (0.47 1.00 0.02 0.02) = 0.002% HA LEU 28 - HB2 TYR 22 7.25 +/- 1.24 7.336% * 0.0209% (0.10 1.00 0.02 0.02) = 0.002% HB3 SER 27 - HB2 TYR 22 9.32 +/- 0.74 2.915% * 0.0447% (0.22 1.00 0.02 0.02) = 0.002% HA GLU- 36 - HB2 TYR 22 12.12 +/- 1.39 1.334% * 0.0723% (0.35 1.00 0.02 0.02) = 0.001% QA GLY 86 - HB2 TYR 22 19.35 +/- 0.95 0.333% * 0.1190% (0.58 1.00 0.02 0.02) = 0.000% QA GLY 87 - HB2 TYR 22 19.14 +/- 1.98 0.376% * 0.0675% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 4.07 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 1.95 +/- 0.05 99.606% * 99.8388% (0.99 10.0 10.00 7.31 110.62) = 100.000% kept HA1 GLY 40 - HA TYR 22 16.53 +/- 1.54 0.183% * 0.0770% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB THR 106 - HA TYR 22 32.51 +/-10.32 0.061% * 0.0414% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 45 - HA TYR 22 18.22 +/- 1.27 0.129% * 0.0176% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA VAL 114 - HA TYR 22 52.79 +/-14.50 0.022% * 0.0251% (0.25 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 2.46 +/- 0.16 93.879% * 99.5802% (0.83 10.0 10.00 6.75 110.62) = 99.997% kept HA2 GLY 76 - HA TYR 22 11.37 +/- 0.76 1.041% * 0.0955% (0.80 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 27 - HA TYR 22 10.15 +/- 0.75 1.532% * 0.0447% (0.37 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 36 - HA TYR 22 12.08 +/- 1.27 0.935% * 0.0723% (0.60 1.0 1.00 0.02 0.02) = 0.001% HA LEU 28 - HA TYR 22 8.95 +/- 1.00 2.243% * 0.0209% (0.17 1.0 1.00 0.02 0.02) = 0.001% QA GLY 86 - HA TYR 22 20.25 +/- 1.23 0.178% * 0.1190% (0.99 1.0 1.00 0.02 0.02) = 0.000% QA GLY 87 - HA TYR 22 20.36 +/- 2.03 0.192% * 0.0675% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.343, support = 6.65, residual support = 168.8: O T HB3 TYR 22 - HA TYR 22 3.08 +/- 0.01 68.087% * 70.4627% (0.37 10.0 10.00 6.75 178.10) = 86.160% kept T HG2 PRO 23 - HA TYR 22 4.21 +/- 0.04 26.585% * 28.9681% (0.15 1.0 10.00 6.06 110.62) = 13.831% kept HG2 MET 46 - HA TYR 22 13.12 +/- 2.11 1.180% * 0.1629% (0.86 1.0 1.00 0.02 0.02) = 0.003% QG GLU- 94 - HA TYR 22 19.74 +/- 5.18 1.144% * 0.1290% (0.68 1.0 1.00 0.02 0.02) = 0.003% HB2 GLN 49 - HA TYR 22 14.39 +/- 1.18 0.722% * 0.1063% (0.56 1.0 1.00 0.02 0.02) = 0.001% HG2 GLN 49 - HA TYR 22 14.92 +/- 1.66 0.707% * 0.0579% (0.31 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 19 - HA TYR 22 11.88 +/- 0.39 1.197% * 0.0290% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB VAL 84 - HA TYR 22 18.28 +/- 1.88 0.379% * 0.0842% (0.45 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.85 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 = 6.06, residual support = 110.6: T HG3 PRO 23 - HA TYR 22 4.47 +/- 0.10 74.200% * 99.2994% (0.45 10.00 6.06 110.62) = 99.957% kept HB2 LEU 71 - HA TYR 22 10.77 +/- 1.25 5.901% * 0.1986% (0.89 1.00 0.02 0.02) = 0.016% HB3 GLU- 19 - HA TYR 22 11.19 +/- 0.52 4.848% * 0.1343% (0.60 1.00 0.02 0.02) = 0.009% HB2 MET 46 - HA TYR 22 13.63 +/- 1.80 3.121% * 0.1693% (0.76 1.00 0.02 0.02) = 0.007% HB2 LYS+ 33 - HA TYR 22 10.27 +/- 1.16 7.534% * 0.0552% (0.25 1.00 0.02 0.45) = 0.006% HB3 GLU- 36 - HA TYR 22 12.94 +/- 1.35 3.543% * 0.0993% (0.45 1.00 0.02 0.02) = 0.005% HB3 GLN 56 - HA TYR 22 20.15 +/- 1.48 0.853% * 0.0438% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 4.09 A violated in 0 structures by 0.38 A, kept. Peak 1491 (0.86, 5.25, 54.49 ppm): 13 chemical-shift based assignments, quality = 0.86, support = 2.05, residual support = 10.2: T QD1 LEU 68 - HA TYR 22 3.89 +/- 1.28 41.852% * 77.9276% (0.86 10.00 1.87 4.02) = 88.875% kept QD1 LEU 7 - HA TYR 22 4.69 +/- 0.49 24.546% * 15.4353% (0.86 1.00 3.70 63.88) = 10.324% kept QD1 ILE 9 - HA TYR 22 8.47 +/- 1.54 4.493% * 4.6624% (0.60 1.00 1.60 8.27) = 0.571% kept T QD1 LEU 50 - HA TYR 22 9.95 +/- 1.77 3.482% * 0.9546% (0.99 10.00 0.02 0.64) = 0.091% T QG2 ILE 9 - HA TYR 22 9.17 +/- 2.04 6.440% * 0.4688% (0.48 10.00 0.02 8.27) = 0.082% T QG2 ILE 79 - HA TYR 22 7.05 +/- 0.96 7.149% * 0.2144% (0.22 10.00 0.02 1.11) = 0.042% QD2 LEU 37 - HA TYR 22 10.55 +/- 1.70 2.537% * 0.0889% (0.92 1.00 0.02 0.02) = 0.006% QG2 THR 10 - HA TYR 22 11.81 +/- 0.88 1.435% * 0.0738% (0.76 1.00 0.02 0.02) = 0.003% QG2 VAL 38 - HA TYR 22 9.06 +/- 1.82 4.940% * 0.0169% (0.17 1.00 0.02 0.02) = 0.002% QG2 VAL 39 - HA TYR 22 12.61 +/- 1.88 1.490% * 0.0432% (0.45 1.00 0.02 0.02) = 0.002% QG1 VAL 84 - HA TYR 22 15.55 +/- 1.32 0.662% * 0.0507% (0.52 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HA TYR 22 14.22 +/- 1.40 0.855% * 0.0240% (0.25 1.00 0.02 0.02) = 0.001% QG1 VAL 114 - HA TYR 22 43.88 +/-12.01 0.121% * 0.0396% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.52 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 = 0.814, support = 5.66, residual support = 28.4: QG1 VAL 4 - HA TYR 22 3.32 +/- 0.56 63.706% * 68.1528% (0.83 1.00 5.86 30.14) = 93.895% kept QB ALA 24 - HA TYR 22 6.91 +/- 0.12 7.278% * 26.0377% (0.52 1.00 3.55 0.14) = 4.098% kept QD1 LEU 31 - HA TYR 22 5.99 +/- 1.48 21.726% * 3.7309% (0.56 1.00 0.47 5.27) = 1.753% kept T QD1 ILE 48 - HA TYR 22 8.43 +/- 1.79 5.768% * 2.0225% (0.72 10.00 0.02 0.02) = 0.252% kept QG2 THR 10 - HA TYR 22 11.81 +/- 0.88 1.523% * 0.0561% (0.20 1.00 0.02 0.02) = 0.002% Distance limit 4.74 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 = 0.428, support = 2.22, residual support = 14.5: HG LEU 35 - HB2 TYR 22 7.68 +/- 2.29 26.113% * 54.8732% (0.47 2.75 16.75) = 62.946% kept HB2 LEU 35 - HB2 TYR 22 8.44 +/- 2.12 18.018% * 29.7112% (0.47 1.49 16.75) = 23.517% kept HB2 LEU 50 - HB2 TYR 22 8.76 +/- 2.45 23.172% * 8.3557% (0.16 1.21 0.64) = 8.505% kept HG2 LYS+ 32 - HB2 TYR 22 8.74 +/- 1.68 17.155% * 6.4651% (0.22 0.69 0.14) = 4.872% kept HB3 MET 46 - HB2 TYR 22 12.32 +/- 1.52 4.933% * 0.4707% (0.55 0.02 0.02) = 0.102% kept QB GLU- 3 - HB2 TYR 22 9.21 +/- 0.47 10.609% * 0.1241% (0.15 0.02 0.02) = 0.058% Distance limit 4.51 A violated in 4 structures by 1.07 A, kept. Peak 1494 (1.83, 2.26, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.567, support = 1.86, residual support = 13.1: HG LEU 35 - HB3 TYR 22 7.91 +/- 2.49 25.036% * 31.1219% (0.60 1.71 16.75) = 39.324% kept HB2 LEU 35 - HB3 TYR 22 8.87 +/- 2.23 16.354% * 46.2785% (0.60 2.55 16.75) = 38.196% kept HB2 LEU 50 - HB3 TYR 22 8.48 +/- 2.21 23.372% * 15.4904% (0.47 1.09 0.64) = 18.272% kept HG2 LYS+ 32 - HB3 TYR 22 9.92 +/- 1.84 12.094% * 5.6324% (0.53 0.35 0.14) = 3.438% kept QB LYS+ 32 - HB3 TYR 22 9.36 +/- 1.97 13.449% * 0.9991% (0.14 0.24 0.14) = 0.678% kept HB3 MET 46 - HB3 TYR 22 12.79 +/- 1.56 4.425% * 0.3218% (0.53 0.02 0.02) = 0.072% HG3 PRO 17 - HB3 TYR 22 14.40 +/- 1.30 3.033% * 0.0734% (0.12 0.02 0.02) = 0.011% HB VAL 82 - HB3 TYR 22 15.70 +/- 1.17 2.236% * 0.0826% (0.14 0.02 0.02) = 0.009% Distance limit 4.66 A violated in 4 structures by 1.06 A, kept. Peak 1495 (4.53, 2.21, 27.95 ppm): 11 chemical-shift based assignments, quality = 0.959, support = 5.27, residual support = 80.5: O HA PRO 23 - HG2 PRO 23 3.88 +/- 0.00 88.413% * 94.8831% (0.96 10.0 5.28 80.68) = 99.746% kept HA LYS+ 20 - HG2 PRO 23 10.52 +/- 0.43 4.517% * 4.6420% (0.89 1.0 1.06 0.15) = 0.249% kept HA THR 41 - HG2 PRO 23 17.21 +/- 2.56 1.287% * 0.0918% (0.93 1.0 0.02 0.02) = 0.001% HA SER 45 - HG2 PRO 23 19.08 +/- 1.36 0.786% * 0.0853% (0.86 1.0 0.02 0.02) = 0.001% HB THR 11 - HG2 PRO 23 19.19 +/- 1.68 0.806% * 0.0577% (0.58 1.0 0.02 0.02) = 0.001% HA PHE 91 - HG2 PRO 23 25.17 +/- 3.58 0.511% * 0.0825% (0.83 1.0 0.02 0.02) = 0.001% HA MET 96 - HG2 PRO 23 23.95 +/- 6.45 0.812% * 0.0324% (0.33 1.0 0.02 0.02) = 0.000% HB THR 10 - HG2 PRO 23 16.76 +/- 1.58 1.236% * 0.0212% (0.21 1.0 0.02 0.02) = 0.000% HA ASP- 93 - HG2 PRO 23 24.02 +/- 4.34 0.542% * 0.0426% (0.43 1.0 0.02 0.02) = 0.000% HA TYR 100 - HG2 PRO 23 25.70 +/- 6.94 0.531% * 0.0426% (0.43 1.0 0.02 0.02) = 0.000% HA THR 14 - HG2 PRO 23 22.18 +/- 2.14 0.559% * 0.0188% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 4.63 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 = 6.14, residual support = 80.7: O HA PRO 23 - HG3 PRO 23 3.97 +/- 0.00 87.341% * 99.3373% (0.33 10.0 6.14 80.68) = 99.991% kept HA LYS+ 20 - HG3 PRO 23 11.12 +/- 0.31 4.015% * 0.0739% (0.25 1.0 0.02 0.15) = 0.003% HA THR 41 - HG3 PRO 23 17.22 +/- 2.37 1.304% * 0.1055% (0.35 1.0 0.02 0.02) = 0.002% HB THR 11 - HG3 PRO 23 18.83 +/- 1.58 0.895% * 0.0933% (0.31 1.0 0.02 0.02) = 0.001% HA SER 45 - HG3 PRO 23 18.22 +/- 1.26 0.954% * 0.0696% (0.23 1.0 0.02 0.02) = 0.001% HA MET 96 - HG3 PRO 23 23.23 +/- 6.38 0.942% * 0.0653% (0.22 1.0 0.02 0.02) = 0.001% HA ASP- 93 - HG3 PRO 23 23.22 +/- 4.37 0.633% * 0.0781% (0.26 1.0 0.02 0.02) = 0.001% HA PHE 91 - HG3 PRO 23 24.28 +/- 3.49 0.651% * 0.0653% (0.22 1.0 0.02 0.02) = 0.000% HA THR 62 - HG3 PRO 23 15.79 +/- 1.82 1.669% * 0.0166% (0.06 1.0 0.02 0.02) = 0.000% HA THR 14 - HG3 PRO 23 21.98 +/- 2.16 0.617% * 0.0442% (0.15 1.0 0.02 0.02) = 0.000% HA TYR 100 - HG3 PRO 23 25.31 +/- 6.48 0.575% * 0.0240% (0.08 1.0 0.02 0.02) = 0.000% HA ASP- 90 - HG3 PRO 23 25.67 +/- 2.75 0.404% * 0.0268% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.288, support = 3.82, residual support = 23.1: HA ALA 24 - HG3 PRO 23 5.84 +/- 0.13 37.395% * 77.0816% (0.33 1.00 4.37 27.52) = 73.815% kept HA2 GLY 25 - HG3 PRO 23 5.20 +/- 0.57 52.378% * 19.4446% (0.16 1.00 2.27 10.74) = 26.081% kept T HD3 PRO 17 - HG3 PRO 23 21.25 +/- 0.81 0.773% * 3.3166% (0.31 10.00 0.02 0.02) = 0.066% HA LYS+ 32 - HG3 PRO 23 9.88 +/- 1.23 9.454% * 0.1572% (0.15 1.00 0.02 0.02) = 0.038% Distance limit 4.15 A violated in 0 structures by 0.65 A, kept. Peak 1498 (0.63, 1.99, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.346, support = 4.5, residual support = 26.5: QG1 VAL 4 - HG3 PRO 23 4.79 +/- 0.83 40.058% * 36.4209% (0.35 3.43 26.04) = 55.554% kept QB ALA 24 - HG3 PRO 23 6.13 +/- 0.08 18.346% * 62.6716% (0.35 5.91 27.52) = 43.781% kept QD1 LEU 31 - HG3 PRO 23 6.42 +/- 1.24 21.478% * 0.7696% (0.06 0.45 2.20) = 0.629% kept QD1 LEU 35 - HG3 PRO 23 7.92 +/- 1.29 13.426% * 0.0435% (0.07 0.02 0.02) = 0.022% QD1 ILE 48 - HG3 PRO 23 9.78 +/- 1.56 4.862% * 0.0548% (0.09 0.02 0.02) = 0.010% QG2 THR 10 - HG3 PRO 23 14.01 +/- 1.26 1.831% * 0.0396% (0.06 0.02 0.02) = 0.003% Distance limit 4.34 A violated in 0 structures by 0.20 A, kept. Peak 1499 (1.12, 2.21, 27.95 ppm): 9 chemical-shift based assignments, quality = 0.858, support = 0.618, residual support = 0.33: T HB3 LEU 68 - HG2 PRO 23 7.34 +/- 0.60 29.602% * 80.2264% (0.86 10.00 0.62 0.35) = 90.527% kept HB3 LYS+ 20 - HG2 PRO 23 10.09 +/- 0.68 11.939% * 10.5835% (0.96 1.00 0.73 0.15) = 4.816% kept HG3 LYS+ 20 - HG2 PRO 23 11.18 +/- 1.79 10.860% * 6.1714% (0.51 1.00 0.81 0.15) = 2.555% kept QG2 THR 2 - HG2 PRO 23 7.85 +/- 1.30 25.264% * 2.0423% (0.94 1.00 0.14 0.02) = 1.967% kept QG2 THR 10 - HG2 PRO 23 14.55 +/- 1.13 4.142% * 0.2541% (0.84 1.00 0.02 0.02) = 0.040% QG2 THR 14 - HG2 PRO 23 17.10 +/- 2.09 3.002% * 0.2793% (0.93 1.00 0.02 0.02) = 0.032% HG3 ARG+ 78 - HG2 PRO 23 16.95 +/- 0.84 2.436% * 0.2596% (0.86 1.00 0.02 0.02) = 0.024% HG3 LYS+ 32 - HG2 PRO 23 11.84 +/- 1.20 9.033% * 0.0644% (0.21 1.00 0.02 0.02) = 0.022% QG2 THR 11 - HG2 PRO 23 14.92 +/- 1.43 3.722% * 0.1190% (0.40 1.00 0.02 0.02) = 0.017% Distance limit 4.87 A violated in 15 structures by 1.54 A, eliminated. Peak unassigned. Peak 1500 (0.65, 2.21, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.466, support = 3.73, residual support = 26.0: QG1 VAL 4 - HG2 PRO 23 4.02 +/- 0.88 60.462% * 24.0045% (0.58 1.00 3.42 26.04) = 54.328% kept T QB ALA 24 - HG2 PRO 23 6.70 +/- 0.07 16.018% * 71.3543% (0.30 10.00 4.34 27.52) = 42.783% kept QD1 LEU 31 - HG2 PRO 23 7.41 +/- 1.22 17.398% * 4.3788% (0.77 1.00 0.47 2.20) = 2.852% kept QD1 ILE 48 - HG2 PRO 23 10.54 +/- 1.65 4.297% * 0.2134% (0.89 1.00 0.02 0.02) = 0.034% QG2 THR 10 - HG2 PRO 23 14.55 +/- 1.13 1.825% * 0.0490% (0.20 1.00 0.02 0.02) = 0.003% Distance limit 4.52 A violated in 0 structures by 0.09 A, kept. Peak 1501 (1.81, 4.04, 51.25 ppm): 6 chemical-shift based assignments, quality = 0.332, support = 0.02, residual support = 0.315: HG LEU 35 - HD2 PRO 23 9.12 +/- 1.96 24.131% * 23.2089% (0.39 0.02 0.02) = 35.047% kept HB2 LEU 35 - HD2 PRO 23 9.59 +/- 1.56 18.104% * 23.2089% (0.39 0.02 0.02) = 26.294% kept HB3 MET 46 - HD2 PRO 23 14.15 +/- 1.72 6.538% * 27.4180% (0.46 0.02 0.02) = 11.218% kept HG2 LYS+ 32 - HD2 PRO 23 10.04 +/- 1.26 16.086% * 10.8782% (0.18 0.02 0.02) = 10.950% kept QB GLU- 3 - HD2 PRO 23 8.67 +/- 0.46 23.654% * 7.2273% (0.12 0.02 2.77) = 10.698% kept HB2 LEU 50 - HD2 PRO 23 12.40 +/- 2.31 11.486% * 8.0587% (0.14 0.02 0.02) = 5.792% kept Distance limit 4.14 A violated in 19 structures by 2.77 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 3.81 +/- 0.35 99.222% * 99.9491% (0.30 10.00 6.20 110.62) = 100.000% kept HB2 PHE 16 - HD2 PRO 23 19.60 +/- 0.53 0.778% * 0.0509% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.04 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 2.91 +/- 0.43 100.000% *100.0000% (0.48 10.00 5.64 110.62) = 100.000% kept Distance limit 4.21 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 = 0.325, support = 0.02, residual support = 0.02: HG2 GLU- 60 - HD3 PRO 23 15.18 +/- 2.01 69.928% * 76.5347% (0.35 0.02 0.02) = 88.351% kept HG2 GLN 56 - HD3 PRO 23 21.11 +/- 2.18 30.072% * 23.4653% (0.11 0.02 0.02) = 11.649% kept Distance limit 4.28 A violated in 20 structures by 10.43 A, eliminated. Peak unassigned. Peak 1505 (2.22, 3.92, 51.25 ppm): 6 chemical-shift based assignments, quality = 0.47, support = 5.42, residual support = 80.7: O T HG2 PRO 23 - HD3 PRO 23 2.87 +/- 0.00 92.227% * 99.1307% (0.47 10.0 10.00 5.42 80.68) = 99.988% kept T HG3 GLU- 36 - HD3 PRO 23 12.53 +/- 1.70 1.371% * 0.6230% (0.30 1.0 10.00 0.02 0.02) = 0.009% HG2 GLN 49 - HD3 PRO 23 15.04 +/- 1.57 0.741% * 0.1018% (0.48 1.0 1.00 0.02 0.02) = 0.001% HG2 MET 46 - HD3 PRO 23 13.40 +/- 2.03 1.126% * 0.0540% (0.26 1.0 1.00 0.02 0.02) = 0.001% HG2 GLU- 3 - HD3 PRO 23 8.46 +/- 0.63 3.822% * 0.0158% (0.08 1.0 1.00 0.02 2.77) = 0.001% QG GLU- 94 - HD3 PRO 23 19.64 +/- 4.90 0.714% * 0.0746% (0.35 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.41 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 = 0.39, support = 5.55, residual support = 72.0: O T HG3 PRO 23 - HD3 PRO 23 2.30 +/- 0.00 62.309% * 73.1418% (0.44 10.0 10.00 5.99 80.68) = 83.896% kept T HB3 MET 26 - HD3 PRO 23 3.37 +/- 1.24 34.688% * 25.1720% (0.15 1.0 10.00 3.30 26.95) = 16.074% kept T HB2 LYS+ 33 - HD3 PRO 23 9.31 +/- 1.31 1.571% * 0.8137% (0.49 1.0 10.00 0.02 0.02) = 0.024% T HB3 GLU- 36 - HD3 PRO 23 12.98 +/- 1.30 0.392% * 0.7314% (0.44 1.0 10.00 0.02 0.02) = 0.005% HB2 MET 46 - HD3 PRO 23 13.82 +/- 1.67 0.329% * 0.0495% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HD3 PRO 23 18.07 +/- 1.17 0.134% * 0.0623% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HD3 PRO 23 12.31 +/- 0.70 0.425% * 0.0182% (0.11 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HD3 PRO 23 23.47 +/- 7.36 0.152% * 0.0110% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.405, support = 0.02, residual support = 0.02: HG2 LYS+ 32 - HD3 PRO 23 8.83 +/- 1.25 19.012% * 18.1793% (0.48 0.02 0.02) = 24.345% kept HG LEU 35 - HD3 PRO 23 8.74 +/- 1.81 22.265% * 15.3202% (0.41 0.02 0.02) = 24.027% kept HB2 LEU 35 - HD3 PRO 23 9.18 +/- 1.57 16.560% * 15.3202% (0.41 0.02 0.02) = 17.871% kept HB2 LEU 50 - HD3 PRO 23 11.20 +/- 2.32 13.796% * 17.3504% (0.46 0.02 0.02) = 16.861% kept QB LYS+ 32 - HD3 PRO 23 8.95 +/- 1.09 17.440% * 7.5405% (0.20 0.02 0.02) = 9.263% kept HB3 MET 46 - HD3 PRO 23 13.35 +/- 1.56 6.340% * 11.8653% (0.31 0.02 0.02) = 5.299% kept HB VAL 82 - HD3 PRO 23 17.67 +/- 1.46 2.365% * 7.5405% (0.20 0.02 0.02) = 1.256% kept HG3 PRO 17 - HD3 PRO 23 18.18 +/- 1.25 2.221% * 6.8838% (0.18 0.02 0.02) = 1.077% kept Distance limit 3.97 A violated in 18 structures by 2.61 A, eliminated. Peak unassigned. Peak 1508 (1.83, 1.99, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.269, support = 0.02, residual support = 0.02: T HB3 MET 46 - HG3 PRO 23 14.95 +/- 1.61 6.239% * 44.1512% (0.23 10.00 0.02 0.02) = 33.240% kept HG2 LYS+ 32 - HG3 PRO 23 9.70 +/- 1.44 22.347% * 6.7646% (0.36 1.00 0.02 0.02) = 18.241% kept HG LEU 35 - HG3 PRO 23 10.60 +/- 1.66 19.287% * 5.7007% (0.30 1.00 0.02 0.02) = 13.267% kept HB2 LEU 35 - HG3 PRO 23 10.91 +/- 1.44 15.365% * 5.7007% (0.30 1.00 0.02 0.02) = 10.569% kept HB2 LEU 50 - HG3 PRO 23 12.71 +/- 2.21 12.116% * 6.4562% (0.34 1.00 0.02 0.02) = 9.439% kept T HG3 PRO 17 - HG3 PRO 23 20.40 +/- 1.25 2.507% * 25.6149% (0.14 10.00 0.02 0.02) = 7.748% kept QB LYS+ 32 - HG3 PRO 23 9.96 +/- 1.04 19.468% * 2.8058% (0.15 1.00 0.02 0.02) = 6.591% kept HB VAL 82 - HG3 PRO 23 19.52 +/- 1.54 2.672% * 2.8058% (0.15 1.00 0.02 0.02) = 0.905% kept Distance limit 2.80 A violated in 20 structures by 4.90 A, eliminated. Peak unassigned. Peak 1509 (5.25, 1.99, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.36, support = 6.06, residual support = 110.6: T HA TYR 22 - HG3 PRO 23 4.47 +/- 0.10 93.789% * 99.8855% (0.36 10.00 6.06 110.62) = 99.996% kept HA ALA 81 - HG3 PRO 23 15.11 +/- 1.42 2.734% * 0.0836% (0.30 1.00 0.02 0.02) = 0.002% HA LEU 50 - HG3 PRO 23 13.83 +/- 1.22 3.477% * 0.0309% (0.11 1.00 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 0 structures by 0.03 A, kept. Peak 1510 (5.25, 2.21, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.959, support = 6.06, residual support = 110.6: T HA TYR 22 - HG2 PRO 23 4.21 +/- 0.04 95.715% * 99.8855% (0.96 10.00 6.06 110.62) = 99.998% kept HA ALA 81 - HG2 PRO 23 15.94 +/- 1.40 1.923% * 0.0836% (0.80 1.00 0.02 0.02) = 0.002% HA LEU 50 - HG2 PRO 23 14.78 +/- 1.15 2.362% * 0.0309% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 4.37 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 1.95 +/- 0.05 99.719% * 99.9348% (0.42 10.0 10.00 7.31 110.62) = 100.000% kept HA ALA 81 - HD2 PRO 23 14.23 +/- 1.32 0.281% * 0.0652% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.27 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 2.46 +/- 0.16 99.264% * 99.9473% (0.31 10.0 10.00 6.75 110.62) = 100.000% kept HA ALA 81 - HD3 PRO 23 13.26 +/- 1.32 0.736% * 0.0527% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.503, support = 5.86, residual support = 44.7: T HB2 LEU 68 - HA ALA 24 2.63 +/- 0.73 54.014% * 59.8001% (0.50 10.00 6.14 44.92) = 85.864% kept HG LEU 68 - HA ALA 24 4.22 +/- 0.52 19.680% * 16.7266% (0.55 1.00 5.06 44.92) = 8.751% kept HG2 GLU- 3 - HA ALA 24 4.56 +/- 0.43 12.868% * 9.8520% (0.57 1.00 2.85 47.09) = 3.370% kept HB2 MET 26 - HA ALA 24 5.34 +/- 0.54 7.144% * 7.8581% (0.55 1.00 2.38 34.03) = 1.492% kept HG2 PRO 23 - HA ALA 24 6.90 +/- 0.10 3.601% * 5.4379% (0.22 1.00 4.05 27.52) = 0.521% kept HG3 GLU- 19 - HA ALA 24 15.17 +/- 1.52 0.412% * 0.0598% (0.50 1.00 0.02 0.02) = 0.001% HG3 GLU- 36 - HA ALA 24 17.29 +/- 1.91 0.251% * 0.0573% (0.48 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HA ALA 24 21.66 +/- 4.73 0.271% * 0.0463% (0.38 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HA ALA 24 20.38 +/- 1.31 0.141% * 0.0661% (0.55 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA ALA 24 11.65 +/- 1.54 0.820% * 0.0097% (0.08 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HA ALA 24 24.78 +/- 5.83 0.143% * 0.0520% (0.43 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA ALA 24 16.58 +/- 1.09 0.291% * 0.0199% (0.17 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - HA ALA 24 14.72 +/- 1.08 0.362% * 0.0142% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.325, support = 3.73, residual support = 45.7: HB2 LYS+ 69 - HA ALA 24 4.63 +/- 0.79 51.141% * 69.8464% (0.27 4.41 45.41) = 81.655% kept HG3 GLU- 3 - HA ALA 24 5.88 +/- 0.65 30.317% * 26.2830% (0.59 0.75 47.09) = 18.215% kept HB2 LYS+ 66 - HA ALA 24 10.37 +/- 0.40 4.675% * 0.2654% (0.22 0.02 0.02) = 0.028% HB3 LYS+ 33 - HA ALA 24 13.58 +/- 0.91 2.195% * 0.4289% (0.36 0.02 0.02) = 0.022% QB GLU- 60 - HA ALA 24 12.62 +/- 1.37 3.141% * 0.2907% (0.24 0.02 0.02) = 0.021% HB2 LYS+ 58 - HA ALA 24 11.30 +/- 2.59 4.835% * 0.1399% (0.12 0.02 0.02) = 0.015% HB VAL 39 - HA ALA 24 18.67 +/- 1.77 0.876% * 0.6342% (0.53 0.02 0.02) = 0.013% QB GLU- 89 - HA ALA 24 20.85 +/- 1.37 0.611% * 0.6689% (0.56 0.02 0.02) = 0.009% QB GLU- 98 - HA ALA 24 21.24 +/- 4.37 0.686% * 0.5404% (0.45 0.02 0.02) = 0.008% QB GLU- 101 - HA ALA 24 24.48 +/- 6.10 0.516% * 0.7056% (0.59 0.02 0.02) = 0.008% QB GLU- 94 - HA ALA 24 20.56 +/- 4.96 1.007% * 0.1966% (0.17 0.02 0.02) = 0.005% Distance limit 4.56 A violated in 0 structures by 0.05 A, kept. Peak 1516 (1.12, 3.59, 54.81 ppm): 9 chemical-shift based assignments, quality = 0.533, support = 6.9, residual support = 44.9: T HB3 LEU 68 - HA ALA 24 1.95 +/- 0.44 94.856% * 92.5507% (0.53 10.00 6.91 44.92) = 99.863% kept QG2 THR 2 - HA ALA 24 8.61 +/- 0.74 1.923% * 5.9219% (0.58 1.00 1.17 0.43) = 0.130% kept T QG2 THR 10 - HA ALA 24 14.03 +/- 1.23 0.352% * 0.9058% (0.52 10.00 0.02 0.02) = 0.004% T HG3 LYS+ 32 - HA ALA 24 12.22 +/- 1.35 0.577% * 0.2298% (0.13 10.00 0.02 0.02) = 0.002% HB3 LYS+ 20 - HA ALA 24 11.75 +/- 0.82 0.661% * 0.1030% (0.59 1.00 0.02 0.02) = 0.001% HG3 LYS+ 20 - HA ALA 24 12.84 +/- 1.50 0.742% * 0.0543% (0.31 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HA ALA 24 14.16 +/- 0.77 0.359% * 0.0926% (0.53 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HA ALA 24 17.50 +/- 1.84 0.233% * 0.0996% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 11 - HA ALA 24 14.95 +/- 1.28 0.297% * 0.0424% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 4.34 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 = 0.561, support = 6.65, residual support = 44.7: QD1 LEU 68 - HA ALA 24 2.92 +/- 0.47 66.329% * 91.8030% (0.56 1.00 6.67 44.92) = 99.594% kept HG LEU 71 - HA ALA 24 7.61 +/- 0.57 4.665% * 4.0022% (0.31 1.00 0.52 0.52) = 0.305% kept T QG2 THR 10 - HA ALA 24 14.03 +/- 1.23 0.714% * 2.1248% (0.43 10.00 0.02 0.02) = 0.025% QD1 LEU 50 - HA ALA 24 7.37 +/- 1.46 7.982% * 0.1764% (0.36 1.00 0.02 0.02) = 0.023% QD1 LEU 7 - HA ALA 24 5.46 +/- 0.56 12.575% * 0.1092% (0.22 1.00 0.02 0.02) = 0.022% QG2 ILE 79 - HA ALA 24 8.73 +/- 0.73 3.068% * 0.1998% (0.41 1.00 0.02 0.02) = 0.010% QD1 ILE 9 - HA ALA 24 11.76 +/- 1.40 1.531% * 0.2883% (0.59 1.00 0.02 0.02) = 0.007% QG2 ILE 9 - HA ALA 24 12.33 +/- 1.66 1.123% * 0.2751% (0.56 1.00 0.02 0.02) = 0.005% QD2 LEU 37 - HA ALA 24 15.45 +/- 1.43 0.587% * 0.2608% (0.53 1.00 0.02 0.02) = 0.003% QG2 VAL 39 - HA ALA 24 16.91 +/- 1.72 0.484% * 0.2685% (0.55 1.00 0.02 0.02) = 0.002% QG1 VAL 84 - HA ALA 24 17.00 +/- 1.33 0.412% * 0.2807% (0.57 1.00 0.02 0.02) = 0.002% QG2 VAL 84 - HA ALA 24 15.65 +/- 1.04 0.532% * 0.2112% (0.43 1.00 0.02 0.02) = 0.002% Distance limit 3.94 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 = 0.584, support = 0.02, residual support = 0.02: HB2 ARG+ 74 - QB ALA 24 6.67 +/- 0.57 35.399% * 10.2461% (0.65 1.00 0.02 0.02) = 35.602% kept T QG2 THR 10 - QB ALA 24 13.11 +/- 1.00 5.137% * 34.4327% (0.22 10.00 0.02 0.02) = 17.364% kept HB3 LYS+ 58 - QB ALA 24 10.12 +/- 1.64 12.415% * 13.0286% (0.82 1.00 0.02 0.02) = 15.876% kept HG LEU 28 - QB ALA 24 10.05 +/- 1.39 12.112% * 12.6826% (0.80 1.00 0.02 0.02) = 15.078% kept HB3 LEU 7 - QB ALA 24 8.96 +/- 0.52 14.955% * 5.4027% (0.34 1.00 0.02 0.02) = 7.931% kept QB ALA 65 - QB ALA 24 9.84 +/- 1.19 13.094% * 3.1345% (0.20 1.00 0.02 0.02) = 4.029% kept QG LYS+ 119 - QB ALA 24 52.12 +/-13.98 1.794% * 15.5251% (0.98 1.00 0.02 0.02) = 2.733% kept HG3 ARG+ 47 - QB ALA 24 15.66 +/- 1.27 2.948% * 2.7738% (0.18 1.00 0.02 0.02) = 0.803% kept QG LYS+ 109 - QB ALA 24 31.56 +/-10.78 2.147% * 2.7738% (0.18 1.00 0.02 0.02) = 0.585% kept Distance limit 3.87 A violated in 20 structures by 2.28 A, eliminated. Peak unassigned. Peak 1519 (1.54, 0.62, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.773, support = 5.98, residual support = 45.4: HB3 LYS+ 69 - QB ALA 24 2.96 +/- 1.47 49.149% * 65.3071% (0.92 5.93 45.41) = 68.465% kept QD LYS+ 69 - QB ALA 24 3.03 +/- 1.07 45.219% * 32.6603% (0.45 6.11 45.41) = 31.502% kept HG2 LYS+ 66 - QB ALA 24 9.29 +/- 1.36 0.793% * 1.1055% (0.92 0.10 0.02) = 0.019% QD LYS+ 118 - QB ALA 24 50.03 +/-15.10 1.696% * 0.1639% (0.69 0.02 0.02) = 0.006% HB3 LYS+ 58 - QB ALA 24 10.12 +/- 1.64 0.709% * 0.1586% (0.66 0.02 0.02) = 0.002% QD LYS+ 21 - QB ALA 24 7.74 +/- 1.02 1.242% * 0.0896% (0.38 0.02 0.02) = 0.002% HD3 LYS+ 20 - QB ALA 24 12.28 +/- 1.12 0.338% * 0.2339% (0.98 0.02 0.02) = 0.002% HG LEU 61 - QB ALA 24 13.09 +/- 2.11 0.315% * 0.2339% (0.98 0.02 0.02) = 0.002% QD LYS+ 32 - QB ALA 24 11.64 +/- 1.11 0.539% * 0.0472% (0.20 0.02 0.02) = 0.001% Distance limit 3.29 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 = 6.0, residual support = 47.1: T QB GLU- 3 - QB ALA 24 2.76 +/- 0.41 93.854% * 99.3981% (1.00 10.00 6.00 47.09) = 99.981% kept HB3 LYS+ 66 - QB ALA 24 8.71 +/- 0.64 3.537% * 0.4474% (0.90 1.00 0.10 0.02) = 0.017% HD2 LYS+ 20 - QB ALA 24 12.00 +/- 1.01 1.375% * 0.0862% (0.87 1.00 0.02 0.02) = 0.001% HB2 LEU 61 - QB ALA 24 12.99 +/- 1.93 1.234% * 0.0683% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 3.03 A violated in 0 structures by 0.07 A, kept. Peak 1521 (1.88, 0.62, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.709, support = 4.32, residual support = 46.7: T HG3 GLU- 3 - QB ALA 24 3.04 +/- 0.61 47.850% * 73.8622% (0.65 10.00 4.11 47.09) = 75.027% kept HB2 LYS+ 69 - QB ALA 24 3.32 +/- 0.87 46.216% * 25.4466% (0.90 1.00 4.97 45.41) = 24.965% kept HB2 LYS+ 58 - QB ALA 24 10.14 +/- 1.83 1.628% * 0.0693% (0.61 1.00 0.02 0.02) = 0.002% QB GLU- 60 - QB ALA 24 11.86 +/- 1.19 1.010% * 0.0990% (0.87 1.00 0.02 0.02) = 0.002% HB VAL 39 - QB ALA 24 17.26 +/- 1.57 0.300% * 0.1080% (0.95 1.00 0.02 0.02) = 0.001% QB GLU- 98 - QB ALA 24 19.07 +/- 3.70 0.261% * 0.1139% (1.00 1.00 0.02 0.02) = 0.001% QB LYS+ 32 - QB ALA 24 11.38 +/- 1.14 1.021% * 0.0285% (0.25 1.00 0.02 0.02) = 0.001% QB GLU- 89 - QB ALA 24 18.88 +/- 1.22 0.228% * 0.1024% (0.90 1.00 0.02 0.02) = 0.000% QB GLU- 101 - QB ALA 24 21.66 +/- 5.34 0.242% * 0.0873% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - QB ALA 24 13.13 +/- 0.90 0.677% * 0.0226% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - QB ALA 24 16.87 +/- 1.41 0.309% * 0.0317% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 82 - QB ALA 24 17.80 +/- 0.99 0.259% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.02 A, kept. Peak 1522 (2.19, 0.62, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.978, support = 4.96, residual support = 45.6: HG2 GLU- 3 - QB ALA 24 1.96 +/- 0.32 73.393% * 9.9323% (0.98 1.00 5.44 47.09) = 48.309% kept T HB2 LEU 68 - QB ALA 24 3.89 +/- 0.71 14.287% * 36.9388% (0.99 10.00 4.64 44.92) = 34.974% kept T HG LEU 68 - QB ALA 24 5.27 +/- 0.65 5.680% * 37.1859% (1.00 10.00 4.14 44.92) = 13.998% kept HB2 MET 26 - QB ALA 24 6.12 +/- 0.46 2.765% * 9.1191% (1.00 1.00 4.90 34.03) = 1.671% kept T HG2 PRO 23 - QB ALA 24 6.70 +/- 0.07 2.409% * 6.5269% (0.18 10.00 4.34 27.52) = 1.042% kept T HB ILE 48 - QB ALA 24 11.53 +/- 1.32 0.485% * 0.1150% (0.31 10.00 0.02 0.02) = 0.004% HG3 GLU- 19 - QB ALA 24 13.24 +/- 1.33 0.310% * 0.0369% (0.99 1.00 0.02 0.02) = 0.001% QG GLU- 98 - QB ALA 24 19.43 +/- 3.97 0.130% * 0.0334% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 89 - QB ALA 24 18.50 +/- 1.17 0.114% * 0.0372% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - QB ALA 24 15.67 +/- 0.95 0.184% * 0.0196% (0.53 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 24 16.23 +/- 1.59 0.158% * 0.0196% (0.53 1.00 0.02 0.02) = 0.000% QG GLU- 101 - QB ALA 24 21.90 +/- 5.11 0.085% * 0.0353% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.775, support = 0.02, residual support = 0.02: HB2 ASP- 83 - QB ALA 24 20.53 +/- 0.90 20.557% * 48.5742% (0.97 0.02 0.02) = 41.651% kept HB3 TYR 100 - QB ALA 24 23.95 +/- 5.50 21.784% * 43.6597% (0.87 0.02 0.02) = 39.671% kept HE3 LYS+ 33 - QB ALA 24 14.29 +/- 1.67 57.659% * 7.7660% (0.15 0.02 0.02) = 18.678% kept Distance limit 4.18 A violated in 20 structures by 9.44 A, eliminated. Peak unassigned. Peak 1524 (4.23, 0.62, 60.31 ppm): 11 chemical-shift based assignments, quality = 0.97, support = 5.49, residual support = 45.6: T HA GLU- 3 - QB ALA 24 4.24 +/- 0.20 48.380% * 79.2837% (1.00 10.00 5.63 47.09) = 94.921% kept HA MET 26 - QB ALA 24 6.84 +/- 0.48 12.350% * 8.8846% (0.53 1.00 4.26 34.03) = 2.715% kept T HA LEU 71 - QB ALA 24 8.30 +/- 0.54 6.823% * 6.7971% (0.20 10.00 0.87 0.52) = 1.148% kept HB THR 2 - QB ALA 24 7.47 +/- 0.35 9.061% * 2.8821% (0.57 1.00 1.28 0.43) = 0.646% kept HA THR 2 - QB ALA 24 5.99 +/- 0.60 18.902% * 1.1845% (0.14 1.00 2.21 0.43) = 0.554% kept T HA GLU- 101 - QB ALA 24 23.82 +/- 5.83 0.565% * 0.6877% (0.87 10.00 0.02 0.02) = 0.010% HA ALA 116 - QB ALA 24 50.44 +/-15.05 1.879% * 0.0777% (0.98 1.00 0.02 0.02) = 0.004% HB THR 85 - QB ALA 24 21.18 +/- 0.93 0.398% * 0.0711% (0.90 1.00 0.02 0.02) = 0.001% HA GLU- 94 - QB ALA 24 21.17 +/- 5.14 0.668% * 0.0417% (0.53 1.00 0.02 0.02) = 0.001% HA LYS+ 99 - QB ALA 24 22.70 +/- 4.72 0.522% * 0.0449% (0.57 1.00 0.02 0.02) = 0.001% HA LYS+ 92 - QB ALA 24 22.23 +/- 3.58 0.453% * 0.0449% (0.57 1.00 0.02 0.02) = 0.001% Distance limit 4.12 A violated in 0 structures by 0.05 A, kept. Peak 1525 (4.35, 0.62, 60.31 ppm): 10 chemical-shift based assignments, quality = 0.525, support = 5.81, residual support = 37.5: T HA VAL 4 - QB ALA 24 3.51 +/- 0.37 32.004% * 63.3814% (0.41 10.00 7.11 39.44) = 66.691% kept HA LYS+ 69 - QB ALA 24 3.32 +/- 0.76 38.395% * 19.3898% (0.73 1.00 3.46 45.41) = 24.476% kept HB2 SER 67 - QB ALA 24 4.56 +/- 0.71 16.466% * 16.2006% (0.84 1.00 2.52 0.45) = 8.770% kept HA LYS+ 66 - QB ALA 24 8.95 +/- 0.51 1.882% * 0.6195% (0.80 1.00 0.10 0.02) = 0.038% HA ASP- 75 - QB ALA 24 5.89 +/- 0.71 7.093% * 0.0476% (0.31 1.00 0.02 0.02) = 0.011% HA ALA 65 - QB ALA 24 10.70 +/- 1.17 1.709% * 0.1528% (0.99 1.00 0.02 0.02) = 0.009% HA ASN 29 - QB ALA 24 12.48 +/- 1.09 0.711% * 0.1337% (0.87 1.00 0.02 0.02) = 0.003% HA LYS+ 58 - QB ALA 24 11.83 +/- 1.85 1.028% * 0.0238% (0.15 1.00 0.02 0.02) = 0.001% HA ASP- 55 - QB ALA 24 14.33 +/- 1.44 0.504% * 0.0238% (0.15 1.00 0.02 0.02) = 0.000% HA SER 95 - QB ALA 24 20.91 +/- 5.43 0.208% * 0.0270% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 4.1, residual support = 27.5: HA PRO 23 - QB ALA 24 3.90 +/- 0.04 90.724% * 96.4799% (0.69 4.10 27.52) = 99.945% kept HA LYS+ 20 - QB ALA 24 11.45 +/- 0.32 3.616% * 0.6320% (0.92 0.02 0.02) = 0.026% HB THR 10 - QB ALA 24 15.18 +/- 1.14 1.631% * 0.4429% (0.65 0.02 0.02) = 0.008% HA SER 45 - QB ALA 24 18.56 +/- 0.91 0.869% * 0.6476% (0.95 0.02 0.02) = 0.006% HA PHE 91 - QB ALA 24 21.76 +/- 2.77 0.645% * 0.6607% (0.97 0.02 0.02) = 0.005% HA TYR 100 - QB ALA 24 23.72 +/- 5.12 0.628% * 0.6140% (0.90 0.02 0.02) = 0.004% HA THR 41 - QB ALA 24 19.03 +/- 1.84 0.858% * 0.3876% (0.57 0.02 0.02) = 0.004% HB THR 11 - QB ALA 24 17.63 +/- 1.22 1.029% * 0.1355% (0.20 0.02 0.02) = 0.002% Distance limit 4.06 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 = 0.513, support = 6.08, residual support = 46.2: T HB2 SER 67 - HA1 GLY 25 2.34 +/- 0.76 76.600% * 86.6424% (0.51 10.00 6.13 46.60) = 98.900% kept HA LYS+ 69 - HA1 GLY 25 6.34 +/- 0.78 6.646% * 5.2720% (0.45 1.00 1.40 14.26) = 0.522% kept HA VAL 4 - HA1 GLY 25 7.19 +/- 0.39 5.094% * 4.4607% (0.25 1.00 2.09 8.11) = 0.339% kept HA LYS+ 66 - HA1 GLY 25 7.01 +/- 0.81 4.638% * 3.3499% (0.49 1.00 0.81 0.02) = 0.232% kept HA ALA 65 - HA1 GLY 25 8.88 +/- 1.56 3.897% * 0.1028% (0.61 1.00 0.02 0.02) = 0.006% HA ASN 29 - HA1 GLY 25 12.35 +/- 1.40 0.954% * 0.0900% (0.53 1.00 0.02 0.02) = 0.001% HA ASP- 75 - HA1 GLY 25 11.79 +/- 0.63 1.051% * 0.0320% (0.19 1.00 0.02 0.02) = 0.001% HA LYS+ 58 - HA1 GLY 25 15.80 +/- 3.31 0.697% * 0.0160% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 55 - HA1 GLY 25 20.41 +/- 2.25 0.244% * 0.0160% (0.09 1.00 0.02 0.02) = 0.000% HA SER 95 - HA1 GLY 25 24.17 +/- 6.88 0.178% * 0.0182% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.01 A, kept. Peak 1528 (4.36, 3.56, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.585, support = 5.7, residual support = 45.9: T HB2 SER 67 - HA2 GLY 25 3.40 +/- 0.90 62.199% * 89.4580% (0.59 10.00 5.78 46.60) = 98.132% kept HA VAL 4 - HA2 GLY 25 6.76 +/- 0.60 13.164% * 5.0701% (0.41 1.00 1.64 8.11) = 1.177% kept HA LYS+ 69 - HA2 GLY 25 7.26 +/- 0.92 7.851% * 3.3712% (0.27 1.00 1.67 14.26) = 0.467% kept HA LYS+ 66 - HA2 GLY 25 7.92 +/- 0.97 6.293% * 1.9097% (0.31 1.00 0.80 0.02) = 0.212% kept HA ALA 65 - HA2 GLY 25 9.46 +/- 1.77 5.733% * 0.0854% (0.56 1.00 0.02 0.02) = 0.009% HA ASN 29 - HA2 GLY 25 12.55 +/- 1.77 3.094% * 0.0547% (0.36 1.00 0.02 0.02) = 0.003% HA LYS+ 58 - HA2 GLY 25 16.73 +/- 3.39 1.109% * 0.0308% (0.20 1.00 0.02 0.02) = 0.001% HA ARG+ 110 - HA2 GLY 25 43.51 +/-13.77 0.557% * 0.0201% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.11 A, kept. Peak 1529 (4.64, 4.08, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.348, support = 4.76, residual support = 46.6: HA SER 67 - HA1 GLY 25 3.58 +/- 0.97 94.185% * 97.2746% (0.35 4.77 46.60) = 99.968% kept HA LEU 61 - HA1 GLY 25 14.13 +/- 2.11 2.341% * 0.4082% (0.35 0.02 0.02) = 0.010% HA ARG+ 47 - HA1 GLY 25 16.81 +/- 1.50 1.462% * 0.5773% (0.49 0.02 0.02) = 0.009% HA PRO 17 - HA1 GLY 25 21.05 +/- 1.21 0.738% * 0.7209% (0.62 0.02 0.02) = 0.006% HA ASP- 15 - HA1 GLY 25 25.63 +/- 2.30 0.491% * 0.6958% (0.59 0.02 0.02) = 0.004% HA THR 42 - HA1 GLY 25 21.02 +/- 1.50 0.782% * 0.3232% (0.28 0.02 0.02) = 0.003% Distance limit 4.70 A violated in 1 structures by 0.11 A, kept. Peak 1530 (4.65, 3.56, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.476, support = 4.46, residual support = 46.6: HA SER 67 - HA2 GLY 25 4.49 +/- 0.84 91.092% * 97.9519% (0.48 4.47 46.60) = 99.957% kept HA LEU 61 - HA2 GLY 25 14.85 +/- 2.12 4.043% * 0.4386% (0.48 0.02 0.02) = 0.020% HA ARG+ 47 - HA2 GLY 25 17.20 +/- 1.80 2.015% * 0.5286% (0.57 0.02 0.02) = 0.012% HA PRO 17 - HA2 GLY 25 21.16 +/- 1.25 1.069% * 0.5057% (0.55 0.02 0.02) = 0.006% HA ASP- 15 - HA2 GLY 25 25.80 +/- 2.49 0.653% * 0.4386% (0.48 0.02 0.02) = 0.003% HA THR 42 - HA2 GLY 25 20.85 +/- 1.90 1.129% * 0.1366% (0.15 0.02 0.02) = 0.002% Distance limit 4.96 A violated in 0 structures by 0.10 A, kept. Peak 1531 (6.93, 4.04, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 6.33, residual support = 110.6: QD TYR 22 - HD2 PRO 23 3.39 +/- 0.18 96.954% * 99.5063% (0.49 6.34 110.62) = 99.991% kept QD TYR 77 - HD2 PRO 23 11.77 +/- 0.86 2.574% * 0.3032% (0.47 0.02 0.02) = 0.008% HD22 ASN 88 - HD2 PRO 23 21.45 +/- 2.26 0.472% * 0.1905% (0.30 0.02 0.02) = 0.001% Distance limit 4.18 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 3.28 +/- 0.30 96.525% * 99.4895% (0.45 5.77 110.62) = 99.988% kept QD TYR 77 - HD3 PRO 23 11.17 +/- 0.88 2.965% * 0.3703% (0.48 0.02 0.02) = 0.011% HD22 ASN 88 - HD3 PRO 23 20.71 +/- 2.31 0.511% * 0.1402% (0.18 0.02 0.02) = 0.001% Distance limit 4.26 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 = 6.8, residual support = 27.0: HN MET 26 - HG3 PRO 23 2.93 +/- 0.49 95.747% * 99.5889% (0.34 6.80 26.95) = 99.997% kept HN LYS+ 66 - HG3 PRO 23 10.92 +/- 0.77 3.603% * 0.0478% (0.06 0.02 0.02) = 0.002% HE21 GLN 49 - HG3 PRO 23 18.74 +/- 1.52 0.594% * 0.1630% (0.19 0.02 0.02) = 0.001% HZ2 TRP 117 - HG3 PRO 23 62.57 +/-16.24 0.056% * 0.2004% (0.23 0.02 0.02) = 0.000% Distance limit 4.90 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 = 5.44, residual support = 27.5: HN ALA 24 - HG3 PRO 23 5.08 +/- 0.13 86.926% * 99.2386% (0.35 5.44 27.52) = 99.951% kept HN ALA 65 - HG3 PRO 23 11.16 +/- 1.21 9.847% * 0.3646% (0.35 0.02 0.02) = 0.042% HN LYS+ 109 - HG3 PRO 23 38.81 +/-12.21 1.426% * 0.3025% (0.29 0.02 0.02) = 0.005% HD21 ASN 12 - HG3 PRO 23 19.96 +/- 2.58 1.802% * 0.0942% (0.09 0.02 0.02) = 0.002% Distance limit 5.01 A violated in 0 structures by 0.09 A, kept. Peak 1536 (7.41, 2.21, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.91, support = 3.94, residual support = 26.9: HN MET 26 - HG2 PRO 23 4.44 +/- 0.40 93.448% * 99.2929% (0.91 3.94 26.95) = 99.991% kept HN LYS+ 66 - HG2 PRO 23 12.63 +/- 0.79 5.070% * 0.0822% (0.15 0.02 0.02) = 0.004% HE21 GLN 49 - HG2 PRO 23 19.79 +/- 1.47 1.308% * 0.2803% (0.51 0.02 0.02) = 0.004% HZ2 TRP 117 - HG2 PRO 23 62.76 +/-16.45 0.175% * 0.3446% (0.62 0.02 0.02) = 0.001% Distance limit 4.89 A violated in 0 structures by 0.06 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 12.16 +/- 0.81 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.80 A violated in 20 structures by 7.36 A, eliminated. Peak unassigned. Peak 1538 (6.44, 0.62, 60.31 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.16, residual support = 63.5: QE TYR 5 - QB ALA 24 1.88 +/- 0.23 100.000% *100.0000% (0.95 4.16 63.48) = 100.000% kept Distance limit 3.50 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 = 4.94, residual support = 63.5: QD TYR 5 - QB ALA 24 2.93 +/- 0.38 98.230% * 99.6624% (1.00 4.94 63.48) = 99.994% kept QD PHE 51 - QB ALA 24 11.85 +/- 0.77 1.770% * 0.3376% (0.84 0.02 0.02) = 0.006% Distance limit 4.06 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 = 8.15, residual support = 34.0: HN MET 26 - QB ALA 24 4.75 +/- 0.33 95.964% * 99.6676% (0.98 8.15 34.03) = 99.993% kept HE21 GLN 49 - QB ALA 24 15.77 +/- 1.03 2.807% * 0.1513% (0.61 0.02 0.02) = 0.004% HZ2 TRP 117 - QB ALA 24 53.94 +/-15.05 1.229% * 0.1811% (0.73 0.02 0.02) = 0.002% Distance limit 4.96 A violated in 0 structures by 0.01 A, kept. Peak 1541 (7.99, 0.62, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.63, residual support = 22.7: O HN ALA 24 - QB ALA 24 2.18 +/- 0.07 98.717% * 99.7593% (0.84 10.0 4.63 22.73) = 99.999% kept HN ALA 65 - QB ALA 24 10.55 +/- 1.15 0.997% * 0.1192% (1.00 1.0 0.02 0.02) = 0.001% HD21 ASN 12 - QB ALA 24 19.00 +/- 1.74 0.177% * 0.0491% (0.41 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - QB ALA 24 34.45 +/-11.27 0.108% * 0.0724% (0.61 1.0 0.02 0.02) = 0.000% Distance limit 2.97 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 = 0.858, support = 5.92, residual support = 25.3: HN GLY 25 - QB ALA 24 3.53 +/- 0.19 69.819% * 77.2973% (0.87 6.12 26.43) = 95.514% kept HN THR 2 - QB ALA 24 6.69 +/- 0.52 11.085% * 19.1738% (0.73 1.81 0.43) = 3.762% kept HN LEU 71 - QB ALA 24 6.06 +/- 0.57 14.628% * 2.7229% (0.25 0.75 0.52) = 0.705% kept HN GLU- 8 - QB ALA 24 10.96 +/- 0.47 2.417% * 0.2906% (1.00 0.02 0.02) = 0.012% HN LYS+ 119 - QB ALA 24 56.12 +/-15.85 1.043% * 0.2432% (0.84 0.02 0.02) = 0.004% HN THR 106 - QB ALA 24 28.98 +/- 9.41 0.586% * 0.1306% (0.45 0.02 0.02) = 0.001% HN TYR 100 - QB ALA 24 23.45 +/- 4.97 0.421% * 0.1417% (0.49 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 0 structures by 0.12 A, kept. Peak 1543 (8.45, 0.62, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 7.4, residual support = 45.4: HN LYS+ 69 - QB ALA 24 3.35 +/- 0.54 97.770% * 99.4609% (0.95 7.40 45.41) = 99.997% kept HN ASP- 15 - QB ALA 24 20.33 +/- 1.41 0.606% * 0.2815% (0.99 0.02 0.02) = 0.002% HN GLU- 89 - QB ALA 24 22.91 +/- 1.16 0.358% * 0.1382% (0.49 0.02 0.02) = 0.001% HN ALA 13 - QB ALA 24 19.05 +/- 0.94 0.690% * 0.0632% (0.22 0.02 0.02) = 0.000% HN SER 95 - QB ALA 24 20.92 +/- 4.94 0.577% * 0.0562% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.09 A, kept. Peak 1544 (8.86, 0.62, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 6.77, residual support = 63.5: HN TYR 5 - QB ALA 24 4.09 +/- 0.25 94.604% * 99.6692% (1.00 6.77 63.48) = 99.992% kept HN MET 18 - QB ALA 24 14.49 +/- 0.67 2.166% * 0.2724% (0.92 0.02 0.02) = 0.006% HN THR 62 - QB ALA 24 13.22 +/- 1.37 3.230% * 0.0584% (0.20 0.02 0.02) = 0.002% Distance limit 4.71 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 = 63.5: T QE TYR 5 - HA ALA 24 2.74 +/- 0.53 100.000% *100.0000% (0.43 10.00 3.30 63.48) = 100.000% kept Distance limit 3.62 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 = 63.5: T QD TYR 5 - HA ALA 24 2.84 +/- 0.53 98.624% * 99.8965% (0.56 10.00 4.00 63.48) = 99.999% kept QD PHE 51 - HA ALA 24 13.13 +/- 1.05 1.376% * 0.1035% (0.58 1.00 0.02 0.02) = 0.001% Distance limit 4.02 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 = 4.85, residual support = 34.0: HN MET 26 - HA ALA 24 4.03 +/- 0.23 98.308% * 99.4427% (0.58 4.85 34.03) = 99.995% kept HE21 GLN 49 - HA ALA 24 17.09 +/- 1.27 1.409% * 0.2536% (0.36 0.02 0.02) = 0.004% HZ2 TRP 117 - HA ALA 24 63.74 +/-17.13 0.283% * 0.3036% (0.43 0.02 0.02) = 0.001% Distance limit 4.86 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 = 3.75, residual support = 22.7: O HN ALA 24 - HA ALA 24 2.86 +/- 0.05 97.443% * 99.7998% (0.59 10.0 3.75 22.73) = 99.998% kept HN ALA 65 - HA ALA 24 10.85 +/- 1.29 2.073% * 0.0929% (0.55 1.0 0.02 0.02) = 0.002% HN LYS+ 109 - HA ALA 24 40.05 +/-12.88 0.174% * 0.0873% (0.52 1.0 0.02 0.02) = 0.000% HD21 ASN 12 - HA ALA 24 20.62 +/- 2.09 0.309% * 0.0199% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.60 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 = 5.12, residual support = 26.4: O HN GLY 25 - HA ALA 24 3.07 +/- 0.30 93.775% * 99.6818% (0.59 10.0 5.12 26.43) = 99.996% kept HN GLU- 8 - HA ALA 24 11.98 +/- 0.67 1.735% * 0.0902% (0.53 1.0 0.02 0.02) = 0.002% HN THR 2 - HA ALA 24 9.80 +/- 0.60 3.187% * 0.0490% (0.29 1.0 0.02 0.43) = 0.002% HN LYS+ 119 - HA ALA 24 66.38 +/-18.08 0.273% * 0.0610% (0.36 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA ALA 24 26.37 +/- 5.73 0.228% * 0.0730% (0.43 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA ALA 24 58.58 +/-17.07 0.476% * 0.0199% (0.12 1.0 0.02 0.02) = 0.000% HN THR 106 - HA ALA 24 33.35 +/-10.68 0.327% * 0.0251% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.18 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 = 7.63, residual support = 45.4: HN LYS+ 69 - HA ALA 24 3.32 +/- 0.49 99.273% * 99.4722% (0.50 7.63 45.41) = 99.998% kept HN ASP- 15 - HA ALA 24 22.69 +/- 1.71 0.469% * 0.2266% (0.43 0.02 0.02) = 0.001% HN GLU- 89 - HA ALA 24 25.42 +/- 1.32 0.257% * 0.3012% (0.57 0.02 0.02) = 0.001% Distance limit 4.21 A violated in 0 structures by 0.02 A, kept. Peak 1551 (8.86, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 4.67, residual support = 63.5: HN TYR 5 - HA ALA 24 4.66 +/- 0.26 93.578% * 99.5209% (0.59 4.67 63.48) = 99.986% kept HN MET 18 - HA ALA 24 15.95 +/- 0.77 2.390% * 0.3945% (0.55 0.02 0.02) = 0.010% HN THR 62 - HA ALA 24 13.87 +/- 1.42 4.031% * 0.0846% (0.12 0.02 0.02) = 0.004% Distance limit 5.11 A violated in 0 structures by 0.01 A, kept. Peak 1552 (7.42, 4.08, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.603, support = 5.54, residual support = 39.1: O HN MET 26 - HA1 GLY 25 3.42 +/- 0.16 99.190% * 99.8642% (0.60 10.0 5.54 39.06) = 99.999% kept HE21 GLN 49 - HA1 GLY 25 19.57 +/- 2.12 0.610% * 0.0618% (0.37 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA1 GLY 25 63.66 +/-17.05 0.200% * 0.0740% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.31 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 = 4.11, residual support = 19.0: O HN GLY 25 - HA1 GLY 25 2.90 +/- 0.12 93.726% * 99.6789% (0.58 10.0 4.11 18.99) = 99.998% kept HN THR 2 - HA1 GLY 25 8.59 +/- 1.62 4.729% * 0.0263% (0.15 1.0 0.02 0.17) = 0.001% HN GLU- 8 - HA1 GLY 25 15.95 +/- 1.00 0.598% * 0.0682% (0.40 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA1 GLY 25 27.17 +/- 5.51 0.169% * 0.0997% (0.58 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA1 GLY 25 58.52 +/-16.97 0.327% * 0.0433% (0.25 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA1 GLY 25 66.35 +/-17.88 0.191% * 0.0359% (0.21 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA1 GLY 25 36.09 +/-10.69 0.180% * 0.0185% (0.11 1.0 0.02 0.02) = 0.000% HN SER 113 - HA1 GLY 25 50.58 +/-14.93 0.081% * 0.0293% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.38 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 = 2.59, residual support = 14.3: HN LYS+ 69 - HA1 GLY 25 3.85 +/- 0.79 99.215% * 98.6855% (0.61 2.59 14.26) = 99.995% kept HN ASP- 15 - HA1 GLY 25 25.95 +/- 1.95 0.410% * 0.7271% (0.58 0.02 0.02) = 0.003% HN GLU- 89 - HA1 GLY 25 27.57 +/- 1.40 0.375% * 0.5874% (0.47 0.02 0.02) = 0.002% Distance limit 4.44 A violated in 0 structures by 0.08 A, kept. Peak 1555 (7.42, 3.56, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.582, support = 5.05, residual support = 39.1: O HN MET 26 - HA2 GLY 25 3.23 +/- 0.18 99.315% * 99.8642% (0.58 10.0 5.05 39.06) = 100.000% kept HE21 GLN 49 - HA2 GLY 25 20.14 +/- 2.17 0.540% * 0.0618% (0.36 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA2 GLY 25 63.72 +/-17.25 0.146% * 0.0740% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 4.32 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 = 3.36, residual support = 19.0: O HN GLY 25 - HA2 GLY 25 2.51 +/- 0.18 95.212% * 99.6789% (0.56 10.0 3.36 18.99) = 99.998% kept HN THR 2 - HA2 GLY 25 8.01 +/- 1.66 3.871% * 0.0263% (0.15 1.0 0.02 0.17) = 0.001% HN GLU- 8 - HA2 GLY 25 16.06 +/- 1.05 0.388% * 0.0682% (0.38 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA2 GLY 25 27.44 +/- 5.67 0.119% * 0.0997% (0.56 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 25 58.64 +/-17.03 0.154% * 0.0433% (0.24 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA2 GLY 25 66.45 +/-18.03 0.110% * 0.0359% (0.20 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 25 36.19 +/-10.81 0.099% * 0.0185% (0.10 1.0 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 25 50.66 +/-15.05 0.047% * 0.0293% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.29 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 = 3.23, residual support = 14.3: HN LYS+ 69 - HA2 GLY 25 4.89 +/- 0.85 95.877% * 98.7714% (0.56 3.23 14.26) = 99.989% kept HN ASP- 15 - HA2 GLY 25 26.03 +/- 2.21 0.714% * 0.6415% (0.59 0.02 0.02) = 0.005% HN SER 95 - HA2 GLY 25 24.65 +/- 5.91 1.846% * 0.1281% (0.12 0.02 0.02) = 0.002% HN GLU- 89 - HA2 GLY 25 27.91 +/- 1.82 0.587% * 0.3150% (0.29 0.02 0.02) = 0.002% HN ALA 13 - HA2 GLY 25 23.45 +/- 2.11 0.976% * 0.1441% (0.13 0.02 0.02) = 0.001% Distance limit 4.71 A violated in 0 structures by 0.48 A, kept. Peak 1558 (3.92, 2.95, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.921, support = 4.4, residual support = 46.7: HD3 PRO 23 - HG2 MET 26 2.97 +/- 1.03 70.594% * 37.1058% (0.95 3.44 26.95) = 67.673% kept HB3 SER 27 - HG2 MET 26 6.25 +/- 0.67 20.068% * 62.3139% (0.86 6.42 88.18) = 32.307% kept HA2 GLY 76 - HG2 MET 26 15.09 +/- 1.43 1.512% * 0.2193% (0.97 0.02 0.02) = 0.009% HA LYS+ 33 - HG2 MET 26 9.62 +/- 1.29 3.968% * 0.0558% (0.25 0.02 0.02) = 0.006% HA VAL 38 - HG2 MET 26 13.65 +/- 1.61 1.152% * 0.0691% (0.30 0.02 0.02) = 0.002% QA GLY 86 - HG2 MET 26 20.07 +/- 1.32 0.445% * 0.1625% (0.72 0.02 0.02) = 0.002% HA GLU- 36 - HG2 MET 26 12.46 +/- 1.40 1.602% * 0.0392% (0.17 0.02 0.02) = 0.002% QA GLY 87 - HG2 MET 26 20.12 +/- 2.36 0.659% * 0.0345% (0.15 0.02 0.02) = 0.001% Distance limit 4.98 A violated in 0 structures by 0.01 A, kept. Peak 1559 (3.90, 2.00, 35.07 ppm): 10 chemical-shift based assignments, quality = 0.262, support = 3.63, residual support = 39.6: T HD3 PRO 23 - HB3 MET 26 3.37 +/- 1.24 53.263% * 49.4418% (0.19 10.00 3.30 26.95) = 75.086% kept HB3 SER 27 - HB3 MET 26 5.49 +/- 0.75 20.500% * 33.5875% (0.51 1.00 5.20 88.18) = 19.632% kept HA LEU 68 - HB3 MET 26 5.94 +/- 1.04 13.608% * 10.8040% (0.31 1.00 2.71 46.84) = 4.192% kept HB3 SER 67 - HB3 MET 26 7.57 +/- 0.88 6.680% * 5.6127% (0.24 1.00 1.85 6.30) = 1.069% kept HA LYS+ 33 - HB3 MET 26 10.23 +/- 1.07 2.514% * 0.1682% (0.66 1.00 0.02 0.02) = 0.012% HA VAL 38 - HB3 MET 26 14.79 +/- 1.29 0.866% * 0.1743% (0.69 1.00 0.02 0.02) = 0.004% HA2 GLY 76 - HB3 MET 26 14.97 +/- 0.93 0.809% * 0.0549% (0.22 1.00 0.02 0.02) = 0.001% HB3 SER 45 - HB3 MET 26 18.18 +/- 1.41 0.483% * 0.0797% (0.31 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - HB3 MET 26 36.82 +/-11.08 0.643% * 0.0494% (0.19 1.00 0.02 0.02) = 0.001% HA VAL 39 - HB3 MET 26 17.05 +/- 1.69 0.634% * 0.0274% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.03 A, kept. Peak 1560 (7.42, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 6.87, residual support = 168.3: O HN MET 26 - HB3 MET 26 2.97 +/- 0.50 98.809% * 99.8642% (0.69 10.0 6.87 168.33) = 99.999% kept HE21 GLN 49 - HB3 MET 26 16.66 +/- 2.28 1.113% * 0.0618% (0.42 1.0 0.02 0.02) = 0.001% HZ2 TRP 117 - HB3 MET 26 61.94 +/-15.21 0.078% * 0.0740% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.01 A, kept. Peak 1561 (8.94, 2.00, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.508, support = 6.62, residual support = 88.2: HN SER 27 - HB3 MET 26 2.71 +/- 0.80 96.297% * 99.8718% (0.51 6.62 88.18) = 99.995% kept HN LEU 7 - HB3 MET 26 10.28 +/- 1.06 3.703% * 0.1282% (0.22 0.02 0.02) = 0.005% Distance limit 5.04 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 = 6.79, residual support = 168.3: HN MET 26 - HG2 MET 26 3.93 +/- 0.64 91.241% * 99.6091% (0.79 6.79 168.33) = 99.990% kept HN LYS+ 66 - HG2 MET 26 10.09 +/- 1.04 7.209% * 0.1018% (0.27 0.02 0.02) = 0.008% HE21 GLN 49 - HG2 MET 26 17.29 +/- 2.25 1.435% * 0.1249% (0.34 0.02 0.02) = 0.002% HZ2 TRP 117 - HG2 MET 26 61.81 +/-15.17 0.115% * 0.1642% (0.44 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.04 A, kept. Peak 1563 (8.17, 2.95, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.599, support = 2.4, residual support = 3.98: HN LEU 31 - HG2 MET 26 4.99 +/- 1.11 74.006% * 81.0135% (0.60 2.47 4.11) = 96.854% kept HN GLY 64 - HG2 MET 26 11.15 +/- 1.24 14.666% * 12.6120% (0.64 0.36 0.02) = 2.988% kept HN MET 96 - HG2 MET 26 21.40 +/- 6.84 2.396% * 0.9990% (0.91 0.02 0.02) = 0.039% HN GLY 108 - HG2 MET 26 35.73 +/-10.78 1.851% * 1.0444% (0.95 0.02 0.02) = 0.031% HN LYS+ 99 - HG2 MET 26 22.06 +/- 6.89 1.491% * 1.0444% (0.95 0.02 0.02) = 0.025% HN TYR 107 - HG2 MET 26 33.48 +/- 9.90 1.532% * 0.7858% (0.72 0.02 0.02) = 0.019% HN GLY 87 - HG2 MET 26 21.49 +/- 1.92 1.331% * 0.7434% (0.68 0.02 0.02) = 0.016% HN GLY 86 - HG2 MET 26 20.53 +/- 1.36 1.372% * 0.7001% (0.64 0.02 0.02) = 0.016% HN SER 113 - HG2 MET 26 48.61 +/-13.34 0.756% * 0.6127% (0.56 0.02 0.02) = 0.007% HN ALA 116 - HG2 MET 26 56.67 +/-15.27 0.599% * 0.4449% (0.41 0.02 0.02) = 0.004% Distance limit 4.10 A violated in 4 structures by 0.90 A, kept. Peak 1564 (8.95, 2.95, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.933, support = 7.35, residual support = 88.2: HN SER 27 - HG2 MET 26 3.57 +/- 0.46 94.599% * 99.9611% (0.93 7.35 88.18) = 99.998% kept HN LEU 7 - HG2 MET 26 10.01 +/- 1.02 5.401% * 0.0389% (0.13 0.02 0.02) = 0.002% Distance limit 3.91 A violated in 0 structures by 0.02 A, kept. Peak 1565 (7.42, 2.42, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.935, support = 6.9, residual support = 168.3: HN MET 26 - HG3 MET 26 3.96 +/- 0.87 98.338% * 99.6077% (0.94 6.91 168.33) = 99.997% kept HE21 GLN 49 - HG3 MET 26 17.59 +/- 2.22 1.569% * 0.1785% (0.58 0.02 0.02) = 0.003% HZ2 TRP 117 - HG3 MET 26 61.75 +/-14.95 0.093% * 0.2137% (0.69 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.04 A, kept. Peak 1566 (8.17, 2.42, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.578, support = 0.741, residual support = 4.06: HN LEU 31 - HG3 MET 26 4.46 +/- 1.44 72.230% * 77.6746% (0.58 0.75 4.11) = 98.797% kept HN GLY 64 - HG3 MET 26 10.22 +/- 1.41 16.245% * 2.2092% (0.62 0.02 0.02) = 0.632% kept HN MET 96 - HG3 MET 26 21.26 +/- 7.10 2.962% * 3.1525% (0.88 0.02 0.02) = 0.164% kept HN GLY 108 - HG3 MET 26 35.72 +/-10.53 2.404% * 3.2957% (0.92 0.02 0.02) = 0.139% kept HN LYS+ 99 - HG3 MET 26 22.00 +/- 7.04 1.664% * 3.2957% (0.92 0.02 0.02) = 0.097% HN TYR 107 - HG3 MET 26 33.45 +/- 9.63 1.269% * 2.4798% (0.69 0.02 0.02) = 0.055% HN GLY 87 - HG3 MET 26 21.51 +/- 1.87 0.987% * 2.3458% (0.66 0.02 0.02) = 0.041% HN GLY 86 - HG3 MET 26 20.58 +/- 1.47 1.047% * 2.2092% (0.62 0.02 0.02) = 0.041% HN ALA 116 - HG3 MET 26 56.61 +/-15.09 0.702% * 1.4040% (0.39 0.02 0.02) = 0.017% HN SER 113 - HG3 MET 26 48.58 +/-13.09 0.490% * 1.9334% (0.54 0.02 0.02) = 0.017% Distance limit 4.29 A violated in 2 structures by 0.60 A, kept. Peak 1567 (8.95, 2.42, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.903, support = 6.62, residual support = 88.2: HN SER 27 - HG3 MET 26 2.47 +/- 0.70 97.874% * 99.9568% (0.90 6.62 88.18) = 99.999% kept HN LEU 7 - HG3 MET 26 11.45 +/- 1.02 2.126% * 0.0432% (0.13 0.02 0.02) = 0.001% Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 1568 (7.42, 2.19, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.686, support = 7.03, residual support = 168.3: O HN MET 26 - HB2 MET 26 2.32 +/- 0.43 99.496% * 99.8642% (0.69 10.0 7.03 168.33) = 100.000% kept HE21 GLN 49 - HB2 MET 26 17.09 +/- 2.23 0.483% * 0.0618% (0.42 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HB2 MET 26 61.80 +/-15.53 0.021% * 0.0740% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.51 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 = 6.35, residual support = 88.2: HN SER 27 - HB2 MET 26 3.41 +/- 0.55 94.763% * 99.9550% (0.66 6.35 88.18) = 99.998% kept HN LEU 7 - HB2 MET 26 9.92 +/- 0.91 5.237% * 0.0450% (0.09 0.02 0.02) = 0.002% Distance limit 4.55 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 = 0.379, support = 0.02, residual support = 0.02: HN GLU- 19 - HB2 MET 26 15.91 +/- 0.93 12.518% * 42.1118% (0.70 0.02 0.02) = 32.921% kept HN MET 1 - HB2 MET 26 10.68 +/- 1.37 41.427% * 10.5240% (0.17 0.02 0.02) = 27.228% kept HN LEU 61 - HB2 MET 26 12.31 +/- 2.14 29.555% * 11.7347% (0.19 0.02 0.02) = 21.660% kept HN LEU 57 - HB2 MET 26 18.98 +/- 2.46 8.031% * 23.8948% (0.40 0.02 0.02) = 11.984% kept HN GLU- 94 - HB2 MET 26 21.49 +/- 4.78 8.469% * 11.7347% (0.19 0.02 0.02) = 6.207% kept Distance limit 4.69 A violated in 19 structures by 4.76 A, eliminated. Peak unassigned. Peak 1572 (7.41, 4.25, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.798, support = 7.26, residual support = 168.3: O HN MET 26 - HA MET 26 2.70 +/- 0.05 95.396% * 99.8053% (0.80 10.0 7.26 168.33) = 99.999% kept HN LYS+ 66 - HA MET 26 8.46 +/- 0.48 3.241% * 0.0347% (0.28 1.0 0.02 0.02) = 0.001% HE21 GLN 49 - HA MET 26 18.83 +/- 2.07 0.331% * 0.0425% (0.34 1.0 0.02 0.02) = 0.000% HE21 GLN 49 - HA GLU- 101 21.87 +/- 6.51 0.542% * 0.0113% (0.09 1.0 0.02 0.02) = 0.000% HN MET 26 - HA GLU- 101 25.97 +/- 6.52 0.179% * 0.0264% (0.21 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA MET 26 62.24 +/-15.59 0.049% * 0.0559% (0.45 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - HA GLU- 101 24.84 +/- 5.57 0.239% * 0.0092% (0.07 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA GLU- 101 48.86 +/- 7.06 0.023% * 0.0148% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.64 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 = 88.2: O HN SER 27 - HA MET 26 2.89 +/- 0.29 97.638% * 99.9198% (0.72 10.0 6.05 88.18) = 99.999% kept HN LEU 7 - HA MET 26 12.39 +/- 0.94 1.511% * 0.0425% (0.31 1.0 0.02 0.02) = 0.001% HN SER 27 - HA GLU- 101 23.93 +/- 6.29 0.370% * 0.0265% (0.19 1.0 0.02 0.02) = 0.000% HN LEU 7 - HA GLU- 101 24.78 +/- 7.68 0.482% * 0.0112% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.11 A, kept. Peak 1574 (3.91, 2.19, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.578, support = 5.27, residual support = 43.2: HD3 PRO 23 - HB2 MET 26 2.88 +/- 0.88 76.969% * 40.6991% (0.53 5.12 26.95) = 73.480% kept HB3 SER 27 - HB2 MET 26 6.23 +/- 0.72 19.212% * 58.8220% (0.70 5.67 88.18) = 26.509% kept HA LYS+ 33 - HB2 MET 26 10.77 +/- 0.66 1.979% * 0.1012% (0.34 0.02 0.02) = 0.005% HA2 GLY 76 - HB2 MET 26 14.52 +/- 1.20 0.786% * 0.1666% (0.56 0.02 0.02) = 0.003% HA VAL 38 - HB2 MET 26 14.98 +/- 1.08 0.764% * 0.1178% (0.40 0.02 0.02) = 0.002% QA GLY 86 - HB2 MET 26 20.68 +/- 1.34 0.289% * 0.0933% (0.31 0.02 0.02) = 0.001% Distance limit 4.68 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 = 1.09, residual support = 27.0: T HD2 PRO 23 - HB2 MET 26 4.29 +/- 0.62 97.651% * 99.7723% (0.68 10.00 1.09 26.95) = 99.998% kept HA1 GLY 40 - HB2 MET 26 18.68 +/- 1.22 1.513% * 0.1001% (0.37 1.00 0.02 0.02) = 0.002% HB THR 106 - HB2 MET 26 32.01 +/- 9.66 0.611% * 0.0423% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 114 - HB2 MET 26 52.10 +/-14.42 0.225% * 0.0853% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.06 A, kept. Peak 1576 (3.91, 2.42, 31.84 ppm): 6 chemical-shift based assignments, quality = 0.871, support = 4.14, residual support = 66.0: HB3 SER 27 - HG3 MET 26 4.99 +/- 0.85 37.957% * 70.8812% (0.95 5.01 88.18) = 63.798% kept HD3 PRO 23 - HG3 MET 26 4.34 +/- 0.92 53.586% * 28.4658% (0.73 2.63 26.95) = 36.171% kept HA LYS+ 33 - HG3 MET 26 9.58 +/- 1.51 4.981% * 0.1381% (0.46 0.02 0.02) = 0.016% HA2 GLY 76 - HG3 MET 26 16.37 +/- 1.42 1.402% * 0.2272% (0.76 0.02 0.02) = 0.008% HA VAL 38 - HG3 MET 26 14.50 +/- 1.56 1.533% * 0.1606% (0.54 0.02 0.02) = 0.006% QA GLY 86 - HG3 MET 26 20.16 +/- 1.43 0.541% * 0.1272% (0.43 0.02 0.02) = 0.002% Distance limit 5.03 A violated in 0 structures by 0.05 A, kept. Peak 1577 (2.94, 4.25, 56.10 ppm): 22 chemical-shift based assignments, quality = 0.68, support = 5.36, residual support = 166.4: O T HG2 MET 26 - HA MET 26 3.62 +/- 0.26 49.344% * 96.9243% (0.68 10.0 10.00 5.42 168.33) = 98.849% kept HB2 ASP- 30 - HA MET 26 4.43 +/- 0.89 30.209% * 1.8049% (0.34 1.0 1.00 0.75 0.02) = 1.127% kept HE2 LYS+ 33 - HA MET 26 10.99 +/- 1.39 1.832% * 0.1408% (0.99 1.0 1.00 0.02 0.02) = 0.005% HE3 LYS+ 58 - HA MET 26 16.38 +/- 4.28 1.398% * 0.1408% (0.99 1.0 1.00 0.02 0.02) = 0.004% HB2 ASP- 70 - HA MET 26 9.32 +/- 0.66 3.083% * 0.0481% (0.34 1.0 1.00 0.02 0.02) = 0.003% HE2 LYS+ 33 - HA GLU- 101 20.91 +/- 7.35 3.081% * 0.0373% (0.26 1.0 1.00 0.02 0.02) = 0.002% T HG2 MET 26 - HA GLU- 101 24.04 +/- 7.16 0.359% * 0.2567% (0.18 1.0 10.00 0.02 0.02) = 0.002% HB2 ASP- 63 - HA MET 26 11.44 +/- 1.19 1.659% * 0.0481% (0.34 1.0 1.00 0.02 0.02) = 0.002% HB2 PHE 51 - HA MET 26 18.29 +/- 1.57 0.400% * 0.1265% (0.89 1.0 1.00 0.02 0.02) = 0.001% HB3 TYR 107 - HA MET 26 35.19 +/-10.10 0.347% * 0.1224% (0.86 1.0 1.00 0.02 0.02) = 0.001% HB2 PHE 51 - HA GLU- 101 25.75 +/- 7.62 0.895% * 0.0335% (0.24 1.0 1.00 0.02 0.02) = 0.001% HB3 PHE 16 - HA GLU- 101 24.40 +/- 8.22 1.616% * 0.0168% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 55 - HA GLU- 101 29.91 +/- 8.79 1.035% * 0.0212% (0.15 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA MET 26 14.44 +/- 1.49 0.877% * 0.0218% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HA GLU- 101 18.09 +/- 1.95 0.481% * 0.0324% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HA MET 26 24.34 +/- 2.13 0.167% * 0.0799% (0.56 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HA GLU- 101 27.77 +/- 7.33 0.345% * 0.0373% (0.26 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HA MET 26 24.72 +/- 1.30 0.156% * 0.0633% (0.45 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HA GLU- 101 24.39 +/- 5.98 0.686% * 0.0127% (0.09 1.0 1.00 0.02 0.02) = 0.000% HD3 ARG+ 74 - HA GLU- 101 29.65 +/- 8.64 1.312% * 0.0058% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HA GLU- 101 23.32 +/- 6.69 0.485% * 0.0127% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HA GLU- 101 27.92 +/- 5.97 0.234% * 0.0127% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.02 A, kept. Peak 1578 (2.42, 4.25, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 5.49, residual support = 168.3: O T HG3 MET 26 - HA MET 26 2.80 +/- 0.39 96.537% * 99.6749% (0.99 10.0 10.00 5.49 168.33) = 99.999% kept T HG3 MET 26 - HA GLU- 101 24.09 +/- 7.15 0.331% * 0.2639% (0.26 1.0 10.00 0.02 0.02) = 0.001% HB3 ASP- 83 - HA MET 26 21.78 +/- 1.47 0.264% * 0.0308% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 55 - HA GLU- 101 30.35 +/- 9.05 1.723% * 0.0046% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 83 - HA GLU- 101 18.69 +/- 6.15 0.941% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 55 - HA MET 26 24.04 +/- 2.17 0.203% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.01 A, kept. Peak 1579 (2.18, 4.25, 56.10 ppm): 22 chemical-shift based assignments, quality = 0.747, support = 4.84, residual support = 127.4: O T HB2 MET 26 - HA MET 26 2.84 +/- 0.18 34.972% * 70.4206% (0.92 10.0 10.00 5.53 168.33) = 73.139% kept O T QG GLU- 101 - HA GLU- 101 2.64 +/- 0.54 43.718% * 20.2001% (0.26 10.0 10.00 2.99 15.53) = 26.227% kept HG LEU 68 - HA MET 26 6.65 +/- 0.89 3.826% * 3.4092% (0.92 1.0 1.00 0.97 46.84) = 0.387% kept HB2 LEU 68 - HA MET 26 6.39 +/- 1.36 4.460% * 1.2027% (0.98 1.0 1.00 0.32 46.84) = 0.159% kept T QG GLU- 98 - HA GLU- 101 7.48 +/- 1.59 6.369% * 0.2002% (0.26 1.0 10.00 0.02 0.02) = 0.038% T HG2 GLU- 3 - HA MET 26 9.46 +/- 1.25 1.454% * 0.6617% (0.86 1.0 10.00 0.02 0.02) = 0.029% T QG GLU- 98 - HA MET 26 20.17 +/- 5.69 0.259% * 0.7561% (0.99 1.0 10.00 0.02 0.02) = 0.006% T HG3 GLU- 19 - HA MET 26 18.01 +/- 1.07 0.142% * 0.7478% (0.98 1.0 10.00 0.02 0.02) = 0.003% T QG GLU- 101 - HA MET 26 23.44 +/- 5.97 0.106% * 0.7629% (1.00 1.0 10.00 0.02 0.02) = 0.002% T QG GLU- 89 - HA GLU- 101 17.47 +/- 5.09 0.410% * 0.1865% (0.24 1.0 10.00 0.02 0.02) = 0.002% T HG3 GLU- 19 - HA GLU- 101 25.55 +/- 9.33 0.350% * 0.1980% (0.26 1.0 10.00 0.02 0.02) = 0.002% T QG GLU- 89 - HA MET 26 20.72 +/- 1.57 0.092% * 0.7042% (0.92 1.0 10.00 0.02 0.02) = 0.002% HB ILE 48 - HA MET 26 11.62 +/- 2.02 1.149% * 0.0371% (0.49 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 36 - HA MET 26 13.93 +/- 1.63 0.314% * 0.0554% (0.72 1.0 1.00 0.02 0.02) = 0.001% T HB2 MET 26 - HA GLU- 101 24.73 +/- 6.54 0.093% * 0.1865% (0.24 1.0 10.00 0.02 0.02) = 0.001% T HG2 GLU- 3 - HA GLU- 101 29.78 +/- 7.43 0.090% * 0.1752% (0.23 1.0 10.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HA GLU- 101 20.40 +/- 6.60 0.763% * 0.0147% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 26 14.28 +/- 1.71 0.288% * 0.0260% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 101 20.25 +/- 6.73 0.656% * 0.0069% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HA GLU- 101 21.09 +/- 5.44 0.275% * 0.0098% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 101 24.42 +/- 6.57 0.118% * 0.0186% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 101 25.89 +/- 6.52 0.095% * 0.0198% (0.26 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.08 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 = 0.984, support = 5.42, residual support = 166.5: O T HB3 MET 26 - HA MET 26 2.81 +/- 0.21 45.893% * 96.0657% (0.99 10.0 10.00 5.47 168.33) = 98.749% kept HG3 PRO 23 - HA MET 26 3.46 +/- 0.78 30.161% * 1.3030% (0.15 1.0 1.00 1.75 26.95) = 0.880% kept QG MET 102 - HA GLU- 101 5.39 +/- 0.66 9.135% * 1.7500% (0.23 1.0 1.00 1.58 8.47) = 0.358% kept HB3 LYS+ 34 - HA MET 26 7.91 +/- 1.59 4.927% * 0.0584% (0.60 1.0 1.00 0.02 0.02) = 0.006% HB2 LYS+ 33 - HA MET 26 9.62 +/- 1.51 1.707% * 0.0297% (0.31 1.0 1.00 0.02 0.02) = 0.001% T HB3 MET 26 - HA GLU- 101 24.33 +/- 6.55 0.154% * 0.2544% (0.26 1.0 10.00 0.02 0.02) = 0.001% HB2 GLU- 19 - HA GLU- 101 25.39 +/- 9.24 1.021% * 0.0246% (0.25 1.0 1.00 0.02 0.02) = 0.001% HB ILE 9 - HA MET 26 16.04 +/- 1.97 0.287% * 0.0736% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HA MET 26 16.97 +/- 1.07 0.219% * 0.0929% (0.96 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HA MET 26 24.01 +/- 7.08 0.197% * 0.0835% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA MET 26 15.79 +/- 2.32 0.316% * 0.0507% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA GLU- 101 24.75 +/- 8.82 0.633% * 0.0195% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA MET 26 16.05 +/- 2.06 0.328% * 0.0328% (0.34 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HA GLU- 101 22.25 +/- 6.16 0.919% * 0.0087% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA MET 26 22.20 +/- 1.63 0.100% * 0.0736% (0.76 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HA GLU- 101 21.44 +/- 7.25 0.921% * 0.0079% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HA GLU- 101 20.18 +/- 6.60 1.696% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HA GLU- 101 18.88 +/- 5.08 0.417% * 0.0134% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 36 - HA MET 26 14.75 +/- 1.49 0.366% * 0.0149% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HA GLU- 101 22.24 +/- 6.71 0.287% * 0.0155% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB ILE 9 - HA GLU- 101 22.31 +/- 6.90 0.197% * 0.0195% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 23 - HA GLU- 101 25.63 +/- 6.90 0.121% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.75, support = 0.02, residual support = 0.067: T HB3 MET 46 - HG2 MET 26 13.19 +/- 1.53 5.353% * 54.6833% (0.60 10.00 0.02 0.02) = 31.619% kept HG2 LYS+ 32 - HG2 MET 26 8.19 +/- 1.17 22.328% * 8.9957% (0.98 1.00 0.02 0.18) = 21.696% kept HG LEU 35 - HG2 MET 26 9.47 +/- 2.35 17.455% * 7.2192% (0.79 1.00 0.02 0.02) = 13.612% kept HB2 LEU 50 - HG2 MET 26 11.86 +/- 3.10 11.955% * 8.7008% (0.95 1.00 0.02 0.02) = 11.237% kept HB2 LEU 35 - HG2 MET 26 9.64 +/- 1.61 14.225% * 7.2192% (0.79 1.00 0.02 0.02) = 11.093% kept QB LYS+ 32 - HG2 MET 26 8.62 +/- 1.15 19.005% * 4.0420% (0.44 1.00 0.02 0.18) = 8.298% kept HB2 LYS+ 58 - HG2 MET 26 15.05 +/- 3.64 6.013% * 1.3911% (0.15 1.00 0.02 0.02) = 0.904% kept HB VAL 82 - HG2 MET 26 17.83 +/- 1.89 2.042% * 4.0420% (0.44 1.00 0.02 0.02) = 0.892% kept HG3 PRO 17 - HG2 MET 26 19.67 +/- 1.80 1.623% * 3.7065% (0.41 1.00 0.02 0.02) = 0.650% kept Distance limit 4.01 A violated in 17 structures by 2.48 A, eliminated. Peak unassigned. Peak 1582 (1.28, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.699, support = 0.932, residual support = 3.99: HB3 LEU 31 - HG2 MET 26 4.39 +/- 1.98 41.616% * 42.1376% (0.82 1.00 0.75 4.11) = 65.924% kept HG LEU 31 - HG2 MET 26 5.80 +/- 1.85 19.625% * 42.2751% (0.44 1.00 1.40 4.11) = 31.190% kept T HG LEU 50 - HG2 MET 26 12.20 +/- 2.43 5.903% * 8.7027% (0.64 10.00 0.02 0.02) = 1.931% kept QG LYS+ 21 - HG2 MET 26 8.56 +/- 1.28 9.626% * 0.9241% (0.68 1.00 0.02 0.02) = 0.334% kept HG13 ILE 79 - HG2 MET 26 10.23 +/- 1.85 5.765% * 1.3453% (0.99 1.00 0.02 0.02) = 0.292% kept HG12 ILE 48 - HG2 MET 26 9.48 +/- 2.45 8.061% * 0.4589% (0.34 1.00 0.02 0.02) = 0.139% kept HB3 LYS+ 58 - HG2 MET 26 14.77 +/- 3.32 5.510% * 0.3537% (0.26 1.00 0.02 0.02) = 0.073% QG LYS+ 99 - HG2 MET 26 20.68 +/- 6.82 0.786% * 1.3453% (0.99 1.00 0.02 0.02) = 0.040% QG2 THR 10 - HG2 MET 26 12.74 +/- 1.79 1.562% * 0.6191% (0.45 1.00 0.02 0.02) = 0.036% QG LYS+ 92 - HG2 MET 26 20.42 +/- 4.30 1.175% * 0.5049% (0.37 1.00 0.02 0.02) = 0.022% QB ALA 116 - HG2 MET 26 47.85 +/-13.10 0.368% * 1.3334% (0.98 1.00 0.02 0.02) = 0.018% Distance limit 4.45 A violated in 0 structures by 0.09 A, kept. Peak 1583 (0.85, 2.95, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.883, support = 5.97, residual support = 46.8: QD1 LEU 68 - HG2 MET 26 3.72 +/- 0.75 57.085% * 96.9252% (0.88 5.98 46.84) = 99.813% kept QG2 ILE 79 - HG2 MET 26 8.51 +/- 1.26 6.220% * 0.2764% (0.75 0.02 0.02) = 0.031% QG2 ILE 9 - HG2 MET 26 11.16 +/- 2.63 3.753% * 0.3545% (0.97 0.02 0.02) = 0.024% QD1 ILE 9 - HG2 MET 26 10.69 +/- 2.25 3.608% * 0.3616% (0.99 0.02 0.02) = 0.024% QD1 LEU 7 - HG2 MET 26 7.14 +/- 1.21 10.997% * 0.1116% (0.30 0.02 0.02) = 0.022% QD2 LEU 37 - HG2 MET 26 10.95 +/- 2.14 3.547% * 0.3020% (0.82 0.02 0.02) = 0.019% HG LEU 71 - HG2 MET 26 9.46 +/- 1.29 4.297% * 0.2193% (0.60 0.02 0.02) = 0.017% QD1 LEU 50 - HG2 MET 26 10.71 +/- 2.48 3.770% * 0.1903% (0.52 0.02 0.02) = 0.013% QG2 VAL 39 - HG2 MET 26 13.48 +/- 1.71 1.808% * 0.3490% (0.95 0.02 0.02) = 0.011% QG2 THR 10 - HG2 MET 26 12.74 +/- 1.79 2.314% * 0.2622% (0.72 0.02 0.02) = 0.011% QG1 VAL 84 - HG2 MET 26 14.60 +/- 1.31 1.179% * 0.3584% (0.98 0.02 0.02) = 0.008% QG2 VAL 84 - HG2 MET 26 13.52 +/- 1.24 1.421% * 0.2896% (0.79 0.02 0.02) = 0.007% Distance limit 4.32 A violated in 0 structures by 0.07 A, kept. Peak 1584 (0.61, 2.95, 31.84 ppm): 5 chemical-shift based assignments, quality = 0.532, support = 2.66, residual support = 35.6: QD2 LEU 68 - HG2 MET 26 3.94 +/- 1.11 48.957% * 23.9661% (0.37 2.72 46.84) = 50.409% kept QB ALA 24 - HG2 MET 26 7.28 +/- 1.08 13.782% * 58.2735% (0.79 3.09 34.03) = 34.504% kept QG1 VAL 4 - HG2 MET 26 6.11 +/- 1.09 19.922% * 17.3628% (0.48 1.52 1.32) = 14.861% kept QD1 LEU 35 - HG2 MET 26 6.93 +/- 2.05 15.973% * 0.3231% (0.68 0.02 0.02) = 0.222% kept QG2 THR 10 - HG2 MET 26 12.74 +/- 1.79 1.366% * 0.0746% (0.16 0.02 0.02) = 0.004% Distance limit 4.56 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 = 0.85, support = 5.49, residual support = 165.9: O T HB2 MET 26 - HG3 MET 26 2.87 +/- 0.24 54.378% * 90.9970% (0.86 10.0 10.00 5.56 168.33) = 98.202% kept HG2 PRO 23 - HG3 MET 26 4.96 +/- 1.01 14.754% * 4.1173% (0.39 1.0 1.00 1.97 26.95) = 1.206% kept HG LEU 68 - HG3 MET 26 6.37 +/- 0.72 6.133% * 3.8188% (0.86 1.0 1.00 0.84 46.84) = 0.465% kept HB2 LEU 68 - HG3 MET 26 6.65 +/- 1.33 9.636% * 0.5348% (0.76 1.0 1.00 0.13 46.84) = 0.102% kept HG2 GLU- 3 - HG3 MET 26 10.41 +/- 2.10 10.341% * 0.0960% (0.90 1.0 1.00 0.02 0.02) = 0.020% QG GLU- 98 - HG3 MET 26 19.00 +/- 6.35 1.550% * 0.0615% (0.58 1.0 1.00 0.02 0.02) = 0.002% HG3 GLU- 36 - HG3 MET 26 12.43 +/- 1.79 0.945% * 0.0848% (0.80 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 36 - HG3 MET 26 12.07 +/- 1.80 0.982% * 0.0253% (0.24 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG3 MET 26 16.82 +/- 1.12 0.288% * 0.0812% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG3 MET 26 22.27 +/- 6.33 0.273% * 0.0697% (0.66 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG3 MET 26 19.24 +/- 1.47 0.200% * 0.0910% (0.86 1.0 1.00 0.02 0.02) = 0.000% HG2 GLN 49 - HG3 MET 26 15.73 +/- 2.24 0.521% * 0.0226% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.786, support = 0.02, residual support = 0.0969: HG2 LYS+ 32 - HG3 MET 26 7.94 +/- 1.24 26.426% * 17.7134% (0.95 0.02 0.18) = 36.283% kept HG LEU 35 - HG3 MET 26 10.32 +/- 2.19 13.587% * 14.2153% (0.76 0.02 0.02) = 14.971% kept HB2 LEU 50 - HG3 MET 26 12.37 +/- 2.88 10.574% * 17.1326% (0.92 0.02 0.02) = 14.042% kept HB2 LEU 35 - HG3 MET 26 10.32 +/- 1.47 12.436% * 14.2153% (0.76 0.02 0.02) = 13.703% kept QB LYS+ 32 - HG3 MET 26 8.58 +/- 1.20 20.699% * 7.9591% (0.43 0.02 0.18) = 12.770% kept HB3 MET 46 - HG3 MET 26 13.45 +/- 1.67 5.425% * 10.7676% (0.58 0.02 0.02) = 4.527% kept HB2 LYS+ 58 - HG3 MET 26 15.31 +/- 3.66 7.200% * 2.7392% (0.15 0.02 0.02) = 1.529% kept HB VAL 82 - HG3 MET 26 18.22 +/- 1.76 2.141% * 7.9591% (0.43 0.02 0.02) = 1.321% kept HG3 PRO 17 - HG3 MET 26 20.84 +/- 1.81 1.511% * 7.2984% (0.39 0.02 0.02) = 0.855% kept Distance limit 3.56 A violated in 20 structures by 3.11 A, eliminated. Peak unassigned. Peak 1587 (1.99, 2.19, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.653, support = 5.37, residual support = 157.5: O T HB3 MET 26 - HB2 MET 26 1.75 +/- 0.00 63.283% * 86.1075% (0.70 10.0 10.00 5.52 168.33) = 92.306% kept T HG3 PRO 23 - HB2 MET 26 2.57 +/- 0.89 34.100% * 13.3155% (0.11 1.0 10.00 3.62 26.95) = 7.691% kept HB3 LYS+ 34 - HB2 MET 26 6.79 +/- 0.92 1.318% * 0.0523% (0.42 1.0 1.00 0.02 0.02) = 0.001% T HB3 GLU- 36 - HB2 MET 26 13.79 +/- 1.32 0.150% * 0.1332% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB ILE 9 - HB2 MET 26 13.81 +/- 2.09 0.192% * 0.0660% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 33 - HB2 MET 26 9.49 +/- 0.90 0.433% * 0.0266% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HB2 MET 26 14.62 +/- 0.98 0.113% * 0.0833% (0.68 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HB2 MET 26 14.33 +/- 2.37 0.151% * 0.0454% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HB2 MET 26 14.86 +/- 2.33 0.156% * 0.0294% (0.24 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HB2 MET 26 23.45 +/- 7.02 0.056% * 0.0749% (0.61 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HB2 MET 26 19.74 +/- 1.79 0.048% * 0.0660% (0.53 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 0.452, support = 3.39, residual support = 46.8: T QD1 LEU 68 - HB2 MET 26 2.88 +/- 1.01 71.007% * 98.3504% (0.45 10.00 3.39 46.84) = 99.930% kept T QD1 LEU 50 - HB2 MET 26 9.87 +/- 2.10 4.110% * 0.4227% (0.19 10.00 0.02 0.02) = 0.025% HG LEU 71 - HB2 MET 26 8.31 +/- 1.29 6.912% * 0.1319% (0.61 1.00 0.02 0.02) = 0.013% QG2 ILE 79 - HB2 MET 26 8.43 +/- 1.29 5.286% * 0.1467% (0.68 1.00 0.02 0.02) = 0.011% QG2 ILE 9 - HB2 MET 26 11.47 +/- 2.48 2.305% * 0.1467% (0.68 1.00 0.02 0.02) = 0.005% QD1 ILE 9 - HB2 MET 26 11.04 +/- 2.02 2.060% * 0.1363% (0.63 1.00 0.02 0.02) = 0.004% QG2 VAL 84 - HB2 MET 26 13.79 +/- 1.26 1.296% * 0.1490% (0.69 1.00 0.02 0.02) = 0.003% QG2 VAL 39 - HB2 MET 26 14.43 +/- 1.83 1.161% * 0.1490% (0.69 1.00 0.02 0.02) = 0.002% QG2 THR 10 - HB2 MET 26 13.00 +/- 1.73 1.378% * 0.1073% (0.49 1.00 0.02 0.02) = 0.002% QG1 VAL 84 - HB2 MET 26 14.90 +/- 1.15 0.998% * 0.1438% (0.66 1.00 0.02 0.02) = 0.002% QD2 LEU 37 - HB2 MET 26 12.20 +/- 1.57 1.585% * 0.0861% (0.40 1.00 0.02 0.02) = 0.002% QD2 LEU 61 - HB2 MET 26 11.46 +/- 2.14 1.902% * 0.0301% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 4.53 A violated in 0 structures by 0.07 A, kept. Peak 1589 (0.84, 2.00, 35.07 ppm): 12 chemical-shift based assignments, quality = 0.454, support = 6.51, residual support = 46.5: QD1 LEU 68 - HB3 MET 26 2.95 +/- 0.93 70.744% * 86.2562% (0.45 1.00 6.56 46.84) = 99.340% kept T QG2 ILE 79 - HB3 MET 26 8.28 +/- 1.16 4.935% * 3.9252% (0.68 10.00 0.02 0.02) = 0.315% kept T QG2 ILE 9 - HB3 MET 26 11.33 +/- 2.59 2.229% * 3.9252% (0.68 10.00 0.02 0.02) = 0.142% kept T QD1 ILE 9 - HB3 MET 26 10.99 +/- 2.08 2.082% * 3.6477% (0.63 10.00 0.02 0.02) = 0.124% kept HG LEU 71 - HB3 MET 26 8.03 +/- 1.19 5.005% * 0.3528% (0.61 1.00 0.02 0.02) = 0.029% QG2 VAL 84 - HB3 MET 26 13.26 +/- 1.49 1.329% * 0.3987% (0.69 1.00 0.02 0.02) = 0.009% QG2 THR 10 - HB3 MET 26 12.67 +/- 1.80 1.807% * 0.2869% (0.49 1.00 0.02 0.02) = 0.008% QG2 VAL 39 - HB3 MET 26 14.19 +/- 1.92 1.093% * 0.3987% (0.69 1.00 0.02 0.02) = 0.007% QD2 LEU 37 - HB3 MET 26 11.96 +/- 1.83 1.872% * 0.2303% (0.40 1.00 0.02 0.02) = 0.007% QD1 LEU 50 - HB3 MET 26 9.89 +/- 1.91 3.663% * 0.1131% (0.19 1.00 0.02 0.02) = 0.007% QG1 VAL 84 - HB3 MET 26 14.32 +/- 1.65 1.022% * 0.3848% (0.66 1.00 0.02 0.02) = 0.006% QD2 LEU 61 - HB3 MET 26 10.96 +/- 2.23 4.219% * 0.0805% (0.14 1.00 0.02 0.02) = 0.006% Distance limit 4.07 A violated in 0 structures by 0.08 A, kept. Peak 1590 (0.62, 2.00, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.428, support = 2.9, residual support = 35.0: QB ALA 24 - HB3 MET 26 6.56 +/- 0.57 15.599% * 59.1242% (0.68 2.99 34.03) = 45.668% kept QD2 LEU 68 - HB3 MET 26 2.87 +/- 1.51 62.672% * 13.2842% (0.14 3.27 46.84) = 41.226% kept QG1 VAL 4 - HB3 MET 26 6.58 +/- 1.01 9.439% * 23.9252% (0.51 1.61 1.32) = 11.182% kept QD1 LEU 35 - HB3 MET 26 7.31 +/- 1.81 10.774% * 3.5976% (0.31 0.39 0.02) = 1.919% kept QG2 THR 10 - HB3 MET 26 12.67 +/- 1.80 1.516% * 0.0688% (0.12 0.02 0.02) = 0.005% Distance limit 4.64 A violated in 0 structures by 0.02 A, kept. Peak 1591 (4.70, 4.29, 23.75 ppm): 5 chemical-shift based assignments, quality = 0.706, support = 3.58, residual support = 50.5: O T HA SER 27 - HB2 SER 27 2.35 +/- 0.05 96.544% * 96.5978% (0.71 10.0 10.00 3.58 50.53) = 99.898% kept HA ASP- 63 - HB2 SER 27 8.37 +/- 1.06 3.016% * 3.1489% (0.87 1.0 1.00 0.53 0.02) = 0.102% kept HA ASN 88 - HB2 SER 27 23.08 +/- 1.86 0.113% * 0.1253% (0.91 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 52 - HB2 SER 27 19.62 +/- 2.31 0.192% * 0.0665% (0.49 1.0 1.00 0.02 0.02) = 0.000% HA MET 18 - HB2 SER 27 21.15 +/- 1.07 0.135% * 0.0615% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 4.15, residual support = 50.5: O T HB3 SER 27 - HB2 SER 27 1.75 +/- 0.00 98.474% * 99.6885% (0.91 10.0 10.00 4.15 50.53) = 99.999% kept HD3 PRO 23 - HB2 SER 27 8.92 +/- 0.54 0.779% * 0.0805% (0.74 1.0 1.00 0.02 0.15) = 0.001% HA LYS+ 33 - HB2 SER 27 10.35 +/- 0.80 0.502% * 0.0451% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 SER 27 19.90 +/- 0.98 0.069% * 0.0840% (0.77 1.0 1.00 0.02 0.02) = 0.000% HA VAL 38 - HB2 SER 27 17.59 +/- 0.95 0.101% * 0.0529% (0.49 1.0 1.00 0.02 0.02) = 0.000% QA GLY 86 - HB2 SER 27 19.44 +/- 1.26 0.075% * 0.0490% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.04 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 = 4.15, residual support = 50.5: O T HB2 SER 27 - HB3 SER 27 1.75 +/- 0.00 98.268% * 99.6306% (0.97 10.0 10.00 4.15 50.53) = 99.999% kept HA LYS+ 109 - HB3 SER 27 37.77 +/-11.53 0.320% * 0.0789% (0.76 1.0 1.00 0.02 0.02) = 0.000% HA SER 95 - HB3 SER 27 20.12 +/- 7.83 0.444% * 0.0387% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - HB3 SER 27 17.23 +/- 1.18 0.110% * 0.0862% (0.84 1.0 1.00 0.02 0.02) = 0.000% HB THR 62 - HB3 SER 27 12.56 +/- 1.38 0.323% * 0.0257% (0.25 1.0 1.00 0.02 0.02) = 0.000% HA LEU 35 - HB3 SER 27 12.16 +/- 0.59 0.301% * 0.0159% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA THR 111 - HB3 SER 27 43.19 +/-11.99 0.056% * 0.0584% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 75 - HB3 SER 27 16.24 +/- 0.78 0.127% * 0.0230% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 55 - HB3 SER 27 22.43 +/- 1.92 0.052% * 0.0424% (0.41 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 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 = 4.29, residual support = 50.5: O T HA SER 27 - HB3 SER 27 3.00 +/- 0.04 95.143% * 99.4321% (0.53 10.0 10.00 4.29 50.53) = 99.991% kept HA ASP- 63 - HB3 SER 27 9.36 +/- 1.07 3.918% * 0.1886% (1.00 1.0 1.00 0.02 0.02) = 0.008% HA ASP- 52 - HB3 SER 27 19.86 +/- 2.02 0.367% * 0.1444% (0.76 1.0 1.00 0.02 0.02) = 0.001% HA ASN 88 - HB3 SER 27 22.65 +/- 1.81 0.244% * 0.1824% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA MET 18 - HB3 SER 27 20.19 +/- 1.30 0.328% * 0.0525% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.57 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 = 1.24, residual support = 24.5: QB ASN 29 - HB2 SER 27 4.42 +/- 0.54 83.788% * 83.6937% (0.41 1.24 24.64) = 99.449% kept HB3 TYR 5 - HB2 SER 27 12.89 +/- 0.78 3.992% * 2.9994% (0.92 0.02 0.02) = 0.170% kept HB3 ASP- 93 - HB2 SER 27 21.01 +/- 6.97 3.043% * 2.9465% (0.90 0.02 0.02) = 0.127% kept QE LYS+ 99 - HB2 SER 27 20.81 +/- 6.57 3.555% * 1.4632% (0.45 0.02 0.02) = 0.074% HB3 HIS 80 - HB2 SER 27 17.53 +/- 1.17 1.598% * 2.8436% (0.87 0.02 0.02) = 0.064% HB3 ASP- 75 - HB2 SER 27 18.00 +/- 0.92 1.423% * 2.4071% (0.74 0.02 0.02) = 0.049% QG MET 18 - HB2 SER 27 17.95 +/- 1.32 1.361% * 2.0649% (0.63 0.02 0.02) = 0.040% HB3 ASP- 6 - HB2 SER 27 18.70 +/- 0.71 1.241% * 1.5816% (0.49 0.02 0.02) = 0.028% Distance limit 4.59 A violated in 0 structures by 0.11 A, kept. Peak 1596 (8.95, 4.29, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.852, support = 5.68, residual support = 50.5: O HN SER 27 - HB2 SER 27 3.79 +/- 0.16 98.490% * 99.9833% (0.85 10.0 5.68 50.53) = 100.000% kept HN LEU 7 - HB2 SER 27 15.43 +/- 0.79 1.510% * 0.0167% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.07 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 = 6.59, residual support = 24.6: HN ASN 29 - HB2 SER 27 3.43 +/- 0.31 100.000% *100.0000% (0.63 6.59 24.64) = 100.000% kept Distance limit 4.10 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 = 7.46, residual support = 50.5: O HN SER 27 - HB3 SER 27 2.99 +/- 0.15 99.091% * 99.9504% (0.69 10.0 7.46 50.53) = 100.000% kept HN LEU 7 - HB3 SER 27 14.70 +/- 1.00 0.909% * 0.0496% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.90 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 = 6.16, residual support = 24.6: HN ASN 29 - HB3 SER 27 3.27 +/- 0.43 100.000% *100.0000% (0.92 6.16 24.64) = 100.000% kept Distance limit 4.34 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 14.64 +/- 1.18 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.40 A violated in 20 structures by 10.24 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 14.63 +/- 1.30 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.54 A violated in 20 structures by 10.10 A, eliminated. Peak unassigned. Peak 1602 (8.30, 4.29, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.597, support = 7.34, residual support = 44.4: HN LEU 28 - HB2 SER 27 3.35 +/- 0.25 97.432% * 98.8301% (0.60 7.35 44.43) = 99.993% kept HN VAL 39 - HB2 SER 27 16.83 +/- 0.76 0.825% * 0.3021% (0.67 0.02 0.02) = 0.003% HN MET 102 - HB2 SER 27 24.63 +/- 6.43 0.524% * 0.3935% (0.87 0.02 0.02) = 0.002% HN GLN 56 - HB2 SER 27 20.99 +/- 2.54 0.454% * 0.2025% (0.45 0.02 0.02) = 0.001% HN SER 103 - HB2 SER 27 26.33 +/- 6.24 0.369% * 0.1561% (0.35 0.02 0.02) = 0.001% HN ASP- 55 - HB2 SER 27 21.93 +/- 2.53 0.397% * 0.1157% (0.26 0.02 0.02) = 0.000% Distance limit 4.03 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 = 6.79, residual support = 44.4: HN LEU 28 - HB3 SER 27 3.87 +/- 0.32 95.528% * 98.7358% (0.65 6.79 44.43) = 99.986% kept HN VAL 39 - HB3 SER 27 15.40 +/- 0.80 1.628% * 0.3264% (0.73 0.02 0.02) = 0.006% HN MET 102 - HB3 SER 27 24.05 +/- 6.59 0.995% * 0.4252% (0.95 0.02 0.02) = 0.004% HN GLN 56 - HB3 SER 27 21.29 +/- 2.13 0.626% * 0.2188% (0.49 0.02 0.02) = 0.001% HN SER 103 - HB3 SER 27 25.78 +/- 6.38 0.670% * 0.1687% (0.38 0.02 0.02) = 0.001% HN ASP- 55 - HB3 SER 27 22.20 +/- 2.16 0.553% * 0.1250% (0.28 0.02 0.02) = 0.001% Distance limit 4.02 A violated in 0 structures by 0.03 A, kept. Peak 1604 (2.09, 1.34, 40.57 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 5.0, residual support = 212.7: O T HB2 LEU 28 - HB3 LEU 28 1.75 +/- 0.00 94.132% * 99.7666% (0.80 10.0 10.00 5.00 212.74) = 99.998% kept HB2 LEU 31 - HB3 LEU 28 5.17 +/- 0.62 4.237% * 0.0178% (0.14 1.0 1.00 0.02 17.13) = 0.001% HB VAL 43 - HB3 LEU 28 10.79 +/- 2.13 0.848% * 0.0576% (0.46 1.0 1.00 0.02 0.02) = 0.001% HG3 GLN 56 - HB3 LEU 28 18.14 +/- 2.32 0.106% * 0.1018% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 34 - HB3 LEU 28 11.40 +/- 1.14 0.392% * 0.0227% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HB3 LEU 28 14.56 +/- 1.18 0.178% * 0.0178% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HB3 LEU 28 17.97 +/- 2.27 0.107% * 0.0157% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 7.86, residual support = 165.9: T HA2 GLY 64 - HB2 LEU 28 1.99 +/- 0.57 100.000% *100.0000% (0.71 10.00 7.86 165.92) = 100.000% kept Distance limit 3.76 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 = 7.86, residual support = 165.9: T HA2 GLY 64 - HB3 LEU 28 2.02 +/- 0.74 100.000% *100.0000% (0.56 10.00 7.86 165.92) = 100.000% kept Distance limit 4.09 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 = 8.09, residual support = 165.9: HA2 GLY 64 - HG LEU 28 4.14 +/- 0.18 94.589% * 99.2863% (0.87 1.00 8.09 165.92) = 99.959% kept T HA2 GLY 64 - HG3 ARG+ 47 11.54 +/- 1.63 5.411% * 0.7137% (0.25 10.00 0.02 0.02) = 0.041% Distance limit 4.68 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 = 10.9, residual support = 165.9: T HA2 GLY 64 - QD1 LEU 28 2.94 +/- 0.43 100.000% *100.0000% (0.69 10.00 10.91 165.92) = 100.000% kept Distance limit 3.47 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 = 9.44, residual support = 165.9: T HA2 GLY 64 - QD2 LEU 28 3.33 +/- 0.51 100.000% *100.0000% (0.98 10.00 9.44 165.92) = 100.000% kept Distance limit 4.43 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 = 0.399, support = 6.31, residual support = 165.5: T HA1 GLY 64 - HB3 LEU 28 3.13 +/- 0.78 87.839% * 97.3718% (0.40 10.00 6.33 165.92) = 99.732% kept HA LEU 31 - HB3 LEU 28 7.57 +/- 0.47 10.012% * 2.2812% (0.82 1.00 0.23 17.13) = 0.266% kept QB SER 103 - HB3 LEU 28 23.34 +/- 5.09 0.895% * 0.0617% (0.25 1.00 0.02 0.02) = 0.001% HA2 GLY 108 - HB3 LEU 28 36.15 +/- 9.81 0.584% * 0.0682% (0.28 1.00 0.02 0.02) = 0.000% QB SER 113 - HB3 LEU 28 43.11 +/-11.71 0.174% * 0.1671% (0.68 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HB3 LEU 28 21.05 +/- 2.47 0.496% * 0.0499% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.01 A, kept. Peak 1611 (3.82, 2.09, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.398, support = 6.33, residual support = 165.9: T HA1 GLY 64 - HB2 LEU 28 2.95 +/- 0.70 90.277% * 99.4414% (0.40 10.00 6.33 165.92) = 99.980% kept HA LEU 31 - HB2 LEU 28 7.58 +/- 0.37 7.963% * 0.2043% (0.82 1.00 0.02 17.13) = 0.018% QB SER 113 - HB2 LEU 28 42.83 +/-11.71 0.604% * 0.1706% (0.68 1.00 0.02 0.02) = 0.001% QB SER 103 - HB2 LEU 28 23.15 +/- 5.42 0.407% * 0.0631% (0.25 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HB2 LEU 28 20.91 +/- 2.38 0.453% * 0.0509% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 108 - HB2 LEU 28 35.88 +/- 9.87 0.296% * 0.0697% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.02 A, kept. Peak 1612 (3.86, 2.61, 37.98 ppm): 11 chemical-shift based assignments, quality = 0.369, support = 6.03, residual support = 105.4: T HA1 GLY 64 - QB ASN 29 3.32 +/- 0.56 60.658% * 92.4186% (0.36 10.00 6.18 108.15) = 97.433% kept QB SER 95 - QB ASN 29 14.15 +/- 7.28 23.073% * 6.3033% (0.85 1.00 0.57 0.02) = 2.528% kept HB3 SER 67 - QB ASN 29 10.28 +/- 1.57 6.618% * 0.1394% (0.54 1.00 0.02 0.02) = 0.016% HA LEU 68 - QB ASN 29 9.78 +/- 1.49 3.053% * 0.1104% (0.43 1.00 0.02 0.02) = 0.006% HB THR 41 - QB ASN 29 13.33 +/- 1.43 1.202% * 0.2208% (0.85 1.00 0.02 0.02) = 0.005% HB3 SER 45 - QB ASN 29 11.82 +/- 2.80 1.946% * 0.1104% (0.43 1.00 0.02 0.02) = 0.004% HA1 GLY 108 - QB ASN 29 31.24 +/- 8.66 1.295% * 0.1593% (0.61 1.00 0.02 0.02) = 0.004% HA VAL 39 - QB ASN 29 15.22 +/- 0.89 0.809% * 0.2057% (0.79 1.00 0.02 0.02) = 0.003% QB SER 103 - QB ASN 29 20.13 +/- 5.32 0.852% * 0.1394% (0.54 1.00 0.02 0.02) = 0.002% HD2 PRO 17 - QB ASN 29 20.80 +/- 1.98 0.294% * 0.1593% (0.61 1.00 0.02 0.02) = 0.001% QB SER 113 - QB ASN 29 37.44 +/-10.15 0.200% * 0.0333% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.68 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 = 0.202, support = 3.26, residual support = 26.8: T HB2 LEU 61 - QD2 LEU 28 3.83 +/- 1.53 51.798% * 89.9894% (0.20 10.00 3.33 27.30) = 97.835% kept HB3 LYS+ 66 - QD2 LEU 28 6.81 +/- 2.50 29.313% * 2.1088% (0.38 1.00 0.25 6.83) = 1.297% kept HB3 MET 46 - QD2 LEU 28 8.00 +/- 1.46 6.013% * 3.3012% (0.57 1.00 0.26 0.02) = 0.417% kept HG LEU 35 - QD2 LEU 28 8.19 +/- 1.39 5.196% * 2.0913% (0.38 1.00 0.25 0.02) = 0.228% kept HB2 LEU 35 - QD2 LEU 28 8.10 +/- 1.38 4.854% * 2.0599% (0.38 1.00 0.24 0.02) = 0.210% kept QB GLU- 3 - QD2 LEU 28 12.25 +/- 1.22 1.233% * 0.2942% (0.65 1.00 0.02 0.02) = 0.008% HD2 LYS+ 20 - QD2 LEU 28 11.95 +/- 1.77 1.592% * 0.1551% (0.34 1.00 0.02 0.02) = 0.005% Distance limit 3.26 A violated in 0 structures by 0.12 A, kept. Peak 1614 (1.64, 0.80, 24.07 ppm): 13 chemical-shift based assignments, quality = 0.815, support = 0.283, residual support = 0.067: HB2 ARG+ 47 - QD2 LEU 28 6.95 +/- 1.45 19.476% * 24.5505% (0.97 0.24 0.14) = 39.330% kept HD3 LYS+ 33 - QD2 LEU 28 7.78 +/- 1.48 15.208% * 20.6869% (0.61 0.33 0.02) = 25.879% kept HG2 LYS+ 34 - QD2 LEU 28 9.12 +/- 0.93 8.821% * 33.9513% (0.84 0.39 0.02) = 24.635% kept HD3 LYS+ 34 - QD2 LEU 28 9.61 +/- 1.31 7.845% * 8.4799% (0.76 0.11 0.02) = 5.472% kept HB VAL 73 - QD2 LEU 28 7.39 +/- 2.06 17.571% * 1.1826% (0.57 0.02 0.02) = 1.709% kept QD LYS+ 92 - QD2 LEU 28 13.04 +/- 3.25 6.272% * 2.0889% (1.00 0.02 0.02) = 1.078% kept HB2 LEU 7 - QD2 LEU 28 9.45 +/- 1.58 6.363% * 1.5964% (0.76 0.02 0.02) = 0.835% kept HG LEU 7 - QD2 LEU 28 10.32 +/- 1.77 4.919% * 1.1826% (0.57 0.02 0.02) = 0.479% kept HB3 LYS+ 58 - QD2 LEU 28 8.97 +/- 1.31 9.779% * 0.3800% (0.18 0.02 0.02) = 0.306% kept QD LYS+ 99 - QD2 LEU 28 14.77 +/- 4.07 3.113% * 0.7840% (0.38 0.02 0.02) = 0.201% kept QB LYS+ 118 - QD2 LEU 28 45.45 +/-11.01 0.352% * 1.0168% (0.49 0.02 0.02) = 0.029% QD LYS+ 119 - QD2 LEU 28 49.02 +/-10.36 0.149% * 2.0159% (0.97 0.02 0.02) = 0.025% QD LYS+ 120 - QD2 LEU 28 51.90 +/-11.05 0.132% * 2.0842% (1.00 0.02 0.02) = 0.023% Distance limit 3.52 A violated in 13 structures by 1.68 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 1615 (8.16, 3.96, 58.05 ppm): 11 chemical-shift based assignments, quality = 0.133, support = 5.24, residual support = 33.8: HN LEU 31 - HA LEU 28 3.30 +/- 0.38 74.699% * 58.5286% (0.13 5.61 17.13) = 88.403% kept HN GLY 64 - HA LEU 28 5.53 +/- 0.65 18.972% * 29.2336% (0.15 2.47 165.92) = 11.215% kept HN MET 96 - HA LEU 28 18.23 +/- 6.22 2.803% * 5.9857% (0.35 0.22 0.02) = 0.339% kept HN LYS+ 99 - HA LEU 28 19.79 +/- 4.73 0.699% * 0.6577% (0.41 0.02 0.02) = 0.009% HN TYR 107 - HA LEU 28 32.28 +/- 8.96 0.306% * 1.3392% (0.84 0.02 0.02) = 0.008% HN GLY 108 - HA LEU 28 34.71 +/-10.05 0.490% * 0.6577% (0.41 0.02 0.02) = 0.007% HN TYR 100 - HA LEU 28 21.59 +/- 4.49 0.467% * 0.5071% (0.32 0.02 0.02) = 0.005% HN ALA 116 - HA LEU 28 55.70 +/-14.58 0.186% * 1.2473% (0.78 0.02 0.02) = 0.005% HN GLY 86 - HA LEU 28 16.37 +/- 1.24 0.682% * 0.2366% (0.15 0.02 0.02) = 0.003% HN GLY 87 - HA LEU 28 17.06 +/- 1.42 0.601% * 0.2674% (0.17 0.02 0.02) = 0.003% HN SER 113 - HA LEU 28 47.72 +/-12.38 0.096% * 1.3392% (0.84 0.02 0.02) = 0.003% Distance limit 3.98 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 = 7.49, residual support = 212.7: O HN LEU 28 - HA LEU 28 2.69 +/- 0.03 97.654% * 99.1665% (0.29 10.0 7.49 212.74) = 99.996% kept HN MET 102 - HA LEU 28 22.98 +/- 5.82 0.455% * 0.2850% (0.83 1.0 0.02 0.02) = 0.001% HN VAL 39 - HA LEU 28 13.69 +/- 0.88 0.773% * 0.1195% (0.35 1.0 0.02 0.02) = 0.001% HN SER 103 - HA LEU 28 24.88 +/- 5.65 0.333% * 0.1997% (0.58 1.0 0.02 0.02) = 0.001% HN ASP- 55 - HA LEU 28 18.11 +/- 1.65 0.360% * 0.1646% (0.48 1.0 0.02 0.02) = 0.001% HN GLN 56 - HA LEU 28 17.06 +/- 1.59 0.426% * 0.0647% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.95 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 = 7.44, residual support = 212.7: O HN LEU 28 - HB2 LEU 28 2.69 +/- 0.38 97.933% * 98.2445% (0.13 10.0 7.44 212.74) = 99.991% kept HN MET 102 - HB2 LEU 28 23.24 +/- 5.99 0.628% * 0.5099% (0.65 1.0 0.02 0.02) = 0.003% HN SER 103 - HB2 LEU 28 25.10 +/- 5.93 0.399% * 0.5878% (0.75 1.0 0.02 0.02) = 0.002% HN ASP- 55 - HB2 LEU 28 18.44 +/- 2.29 0.404% * 0.5318% (0.68 1.0 0.02 0.02) = 0.002% HN VAL 39 - HB2 LEU 28 15.61 +/- 1.00 0.636% * 0.1260% (0.16 1.0 0.02 0.02) = 0.001% Distance limit 3.80 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 = 8.72, residual support = 111.4: HN ASN 29 - HB2 LEU 28 3.20 +/- 0.65 100.000% *100.0000% (0.80 8.72 111.42) = 100.000% kept Distance limit 4.24 A violated in 0 structures by 0.01 A, kept. Peak 1619 (9.35, 3.96, 58.05 ppm): 1 chemical-shift based assignment, quality = 0.826, support = 8.83, residual support = 111.4: O HN ASN 29 - HA LEU 28 3.60 +/- 0.03 100.000% *100.0000% (0.83 10.0 8.83 111.42) = 100.000% kept Distance limit 4.57 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 = 7.44, residual support = 212.7: O HN LEU 28 - HB3 LEU 28 2.49 +/- 0.57 98.086% * 99.1665% (0.28 10.0 7.44 212.74) = 99.997% kept HN VAL 39 - HB3 LEU 28 15.70 +/- 1.14 0.761% * 0.1195% (0.34 1.0 0.02 0.02) = 0.001% HN MET 102 - HB3 LEU 28 23.46 +/- 5.74 0.239% * 0.2850% (0.80 1.0 0.02 0.02) = 0.001% HN ASP- 55 - HB3 LEU 28 18.64 +/- 1.97 0.329% * 0.1646% (0.46 1.0 0.02 0.02) = 0.001% HN SER 103 - HB3 LEU 28 25.32 +/- 5.55 0.169% * 0.1997% (0.56 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB3 LEU 28 17.45 +/- 1.98 0.416% * 0.0647% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.94 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 = 9.84, residual support = 111.4: HN ASN 29 - HB3 LEU 28 3.26 +/- 0.40 100.000% *100.0000% (0.80 9.84 111.42) = 100.000% kept Distance limit 4.64 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 = 8.88, residual support = 111.4: HN ASN 29 - HG LEU 28 4.91 +/- 0.27 90.037% * 99.9346% (0.80 8.88 111.42) = 99.993% kept HN ASN 29 - HG3 ARG+ 47 11.78 +/- 1.94 9.963% * 0.0654% (0.23 0.02 0.02) = 0.007% Distance limit 4.85 A violated in 0 structures by 0.14 A, kept. Peak 1623 (8.31, 1.37, 27.31 ppm): 18 chemical-shift based assignments, quality = 0.835, support = 7.88, residual support = 212.7: HN LEU 28 - HG LEU 28 4.05 +/- 0.41 59.856% * 98.6009% (0.84 7.88 212.74) = 99.960% kept HN VAL 39 - HG LEU 28 14.67 +/- 0.98 1.374% * 0.2687% (0.90 0.02 0.02) = 0.006% HN ASP- 83 - HG3 ARG+ 47 7.26 +/- 1.45 17.120% * 0.0194% (0.06 0.02 1.48) = 0.006% HN GLN 56 - HG LEU 28 15.66 +/- 1.92 1.357% * 0.2058% (0.69 0.02 0.02) = 0.005% HN MET 102 - HG3 ARG+ 47 20.98 +/- 6.85 4.001% * 0.0698% (0.23 0.02 0.02) = 0.005% HN MET 102 - HG LEU 28 22.87 +/- 5.69 1.154% * 0.2399% (0.80 0.02 0.02) = 0.005% HN LEU 28 - HG3 ARG+ 47 12.16 +/- 1.58 3.079% * 0.0728% (0.24 0.02 0.14) = 0.004% HN VAL 39 - HG3 ARG+ 47 13.74 +/- 1.38 1.937% * 0.0781% (0.26 0.02 0.02) = 0.003% HN ASP- 83 - HG LEU 28 13.91 +/- 1.57 1.689% * 0.0667% (0.22 0.02 0.02) = 0.002% HN GLN 56 - HG3 ARG+ 47 15.00 +/- 1.43 1.309% * 0.0599% (0.20 0.02 0.02) = 0.001% HN SER 103 - HG LEU 28 24.81 +/- 5.61 0.771% * 0.0667% (0.22 0.02 0.02) = 0.001% HN ASP- 55 - HG LEU 28 16.88 +/- 1.92 1.081% * 0.0462% (0.15 0.02 0.02) = 0.001% HN GLU- 101 - HG LEU 28 22.70 +/- 4.66 0.606% * 0.0667% (0.22 0.02 0.02) = 0.001% HN GLU- 101 - HG3 ARG+ 47 20.46 +/- 6.17 1.811% * 0.0194% (0.06 0.02 0.02) = 0.001% HN SER 103 - HG3 ARG+ 47 22.92 +/- 6.81 1.484% * 0.0194% (0.06 0.02 0.02) = 0.000% HN ASP- 112 - HG LEU 28 45.09 +/-12.08 0.217% * 0.0667% (0.22 0.02 0.02) = 0.000% HN ASP- 55 - HG3 ARG+ 47 16.65 +/- 1.39 0.948% * 0.0134% (0.04 0.02 0.02) = 0.000% HN ASP- 112 - HG3 ARG+ 47 44.38 +/-10.85 0.206% * 0.0194% (0.06 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.03 A, kept. Peak 1624 (4.48, 0.51, 25.37 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 2.93, residual support = 18.8: T HA THR 62 - QD1 LEU 28 3.93 +/- 1.22 63.328% * 99.5477% (0.90 10.00 2.94 18.81) = 99.968% kept HA ASP- 44 - QD1 LEU 28 9.35 +/- 2.55 8.094% * 0.0848% (0.76 1.00 0.02 0.02) = 0.011% HA ASP- 90 - QD1 LEU 28 15.11 +/- 2.96 4.150% * 0.0848% (0.76 1.00 0.02 0.02) = 0.006% HA ASP- 93 - QD1 LEU 28 13.64 +/- 4.76 10.933% * 0.0309% (0.28 1.00 0.02 0.02) = 0.005% HA MET 96 - QD1 LEU 28 15.19 +/- 4.92 5.468% * 0.0417% (0.38 1.00 0.02 0.02) = 0.004% HA ALA 13 - QD1 LEU 28 14.90 +/- 2.20 1.875% * 0.1108% (1.00 1.00 0.02 0.02) = 0.003% HA THR 14 - QD1 LEU 28 16.04 +/- 1.88 1.487% * 0.0628% (0.57 1.00 0.02 0.02) = 0.001% HB THR 11 - QD1 LEU 28 13.06 +/- 1.70 3.043% * 0.0194% (0.18 1.00 0.02 0.02) = 0.001% HA MET 102 - QD1 LEU 28 20.08 +/- 4.82 1.622% * 0.0171% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 2 structures by 0.58 A, kept. Peak 1625 (4.66, 0.51, 25.37 ppm): 7 chemical-shift based assignments, quality = 0.841, support = 5.02, residual support = 28.8: HA LEU 61 - QD1 LEU 28 3.41 +/- 1.62 46.442% * 67.3027% (0.92 5.14 27.30) = 83.732% kept HA SER 27 - QD1 LEU 28 5.68 +/- 0.75 19.411% * 25.7462% (0.34 5.32 44.43) = 13.388% kept HA ARG+ 47 - QD1 LEU 28 6.10 +/- 1.50 20.512% * 3.5135% (0.73 0.34 0.14) = 1.931% kept HA SER 67 - QD1 LEU 28 7.01 +/- 1.11 11.341% * 3.1056% (0.92 0.24 0.02) = 0.943% kept HA MET 18 - QD1 LEU 28 15.65 +/- 1.63 0.646% * 0.1721% (0.61 0.02 0.02) = 0.003% HA PRO 17 - QD1 LEU 28 14.34 +/- 1.89 0.930% * 0.0968% (0.34 0.02 0.02) = 0.002% HA ASP- 15 - QD1 LEU 28 16.02 +/- 2.12 0.718% * 0.0632% (0.22 0.02 0.02) = 0.001% Distance limit 4.20 A violated in 0 structures by 0.03 A, kept. Peak 1626 (3.83, 0.51, 25.37 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 9.23, residual support = 165.9: T HA1 GLY 64 - QD1 LEU 28 3.48 +/- 0.63 86.618% * 99.6651% (0.95 10.00 9.23 165.92) = 99.988% kept HA LEU 31 - QD1 LEU 28 7.56 +/- 0.65 10.373% * 0.0724% (0.69 1.00 0.02 17.13) = 0.009% QB SER 103 - QD1 LEU 28 19.33 +/- 4.72 1.720% * 0.0844% (0.80 1.00 0.02 0.02) = 0.002% HD2 PRO 17 - QD1 LEU 28 16.72 +/- 2.18 1.065% * 0.0765% (0.73 1.00 0.02 0.02) = 0.001% QB SER 113 - QD1 LEU 28 36.05 +/- 9.51 0.224% * 0.1017% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.07 A, kept. Peak 1627 (7.27, 0.51, 25.37 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.56, residual support = 10.7: HN ASP- 63 - QD1 LEU 28 2.53 +/- 0.85 86.305% * 98.7594% (0.98 4.56 10.67) = 99.966% kept QE PHE 91 - QD1 LEU 28 11.98 +/- 2.98 2.577% * 0.4381% (0.99 0.02 0.02) = 0.013% HN MET 46 - QD1 LEU 28 8.88 +/- 1.74 8.104% * 0.0984% (0.22 0.02 0.02) = 0.009% HE1 HIS 80 - QD1 LEU 28 11.02 +/- 1.93 2.006% * 0.2860% (0.65 0.02 0.02) = 0.007% QD PHE 16 - QD1 LEU 28 15.29 +/- 1.63 1.008% * 0.4181% (0.95 0.02 0.02) = 0.005% Distance limit 4.23 A violated in 0 structures by 0.01 A, kept. Peak 1628 (8.16, 0.51, 25.37 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 6.69, residual support = 158.5: HN GLY 64 - QD1 LEU 28 2.70 +/- 0.79 76.912% * 71.8487% (0.38 6.93 165.92) = 95.078% kept HN LEU 31 - QD1 LEU 28 5.98 +/- 0.62 12.464% * 21.3212% (0.34 2.26 17.13) = 4.572% kept HN MET 96 - QD1 LEU 28 14.68 +/- 5.28 4.499% * 4.0903% (0.69 0.22 0.02) = 0.317% kept HN LYS+ 99 - QD1 LEU 28 16.38 +/- 3.65 1.066% * 0.4223% (0.76 0.02 0.02) = 0.008% HN GLY 108 - QD1 LEU 28 29.37 +/- 8.32 1.013% * 0.4223% (0.76 0.02 0.02) = 0.007% HN TYR 107 - QD1 LEU 28 27.26 +/- 7.46 0.716% * 0.5227% (0.95 0.02 0.02) = 0.006% HN GLY 87 - QD1 LEU 28 13.20 +/- 1.46 1.241% * 0.2272% (0.41 0.02 0.02) = 0.005% HN GLY 86 - QD1 LEU 28 12.89 +/- 1.55 1.350% * 0.2074% (0.38 0.02 0.02) = 0.005% HN TYR 100 - QD1 LEU 28 18.09 +/- 3.42 0.603% * 0.0968% (0.18 0.02 0.02) = 0.001% HN SER 113 - QD1 LEU 28 40.09 +/-10.11 0.083% * 0.4616% (0.84 0.02 0.02) = 0.001% HN ALA 116 - QD1 LEU 28 46.64 +/-11.93 0.053% * 0.3796% (0.69 0.02 0.02) = 0.000% Distance limit 4.07 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 = 7.56, residual support = 212.4: HN LEU 28 - QD1 LEU 28 3.89 +/- 0.63 88.585% * 95.4898% (0.15 7.57 212.74) = 99.852% kept HN MET 102 - QD1 LEU 28 19.31 +/- 4.94 3.690% * 1.3099% (0.80 0.02 0.02) = 0.057% HN ASP- 55 - QD1 LEU 28 14.34 +/- 1.72 2.640% * 1.3664% (0.84 0.02 0.02) = 0.043% HN SER 103 - QD1 LEU 28 20.92 +/- 4.99 2.062% * 1.5101% (0.92 0.02 0.02) = 0.037% HN VAL 39 - QD1 LEU 28 13.40 +/- 1.32 3.024% * 0.3237% (0.20 0.02 0.02) = 0.012% Distance limit 4.26 A violated in 0 structures by 0.02 A, kept. Peak 1630 (8.82, 0.51, 25.37 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.93, residual support = 18.8: HN THR 62 - QD1 LEU 28 3.02 +/- 0.98 94.380% * 99.7876% (0.90 5.93 18.81) = 99.987% kept HN ARG+ 78 - QD1 LEU 28 11.83 +/- 1.96 5.620% * 0.2124% (0.57 0.02 0.02) = 0.013% Distance limit 4.54 A violated in 0 structures by 0.06 A, kept. Peak 1631 (9.34, 0.51, 25.37 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 8.87, residual support = 111.4: HN ASN 29 - QD1 LEU 28 4.27 +/- 0.73 100.000% *100.0000% (0.80 8.87 111.42) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.17 A, kept. Peak 1632 (4.66, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 3.34, residual support = 27.3: T HA LEU 61 - QD2 LEU 28 3.83 +/- 1.90 41.537% * 92.3807% (1.00 10.00 3.33 27.30) = 96.242% kept HA SER 27 - QD2 LEU 28 5.27 +/- 0.80 21.689% * 4.3152% (0.18 1.00 5.33 44.43) = 2.347% kept HA ARG+ 47 - QD2 LEU 28 5.60 +/- 1.37 18.305% * 2.4195% (0.92 1.00 0.57 0.14) = 1.111% kept HA SER 67 - QD2 LEU 28 6.89 +/- 1.58 15.540% * 0.7597% (1.00 1.00 0.16 0.02) = 0.296% kept HA PRO 17 - QD2 LEU 28 13.56 +/- 1.85 1.173% * 0.0523% (0.57 1.00 0.02 0.02) = 0.002% HA ASP- 15 - QD2 LEU 28 15.42 +/- 1.94 0.940% * 0.0380% (0.41 1.00 0.02 0.02) = 0.001% HA MET 18 - QD2 LEU 28 14.69 +/- 1.46 0.816% * 0.0347% (0.38 1.00 0.02 0.02) = 0.001% Distance limit 4.86 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 = 0.369, support = 4.76, residual support = 125.0: HN GLY 64 - QD2 LEU 28 3.75 +/- 0.99 49.692% * 60.2399% (0.38 5.40 165.92) = 72.610% kept HN LEU 31 - QD2 LEU 28 4.82 +/- 0.79 33.536% * 32.4070% (0.34 3.19 17.13) = 26.362% kept HN MET 96 - QD2 LEU 28 14.24 +/- 5.38 9.088% * 4.4035% (0.69 0.22 0.02) = 0.971% kept HN LYS+ 99 - QD2 LEU 28 15.68 +/- 4.18 1.875% * 0.4546% (0.76 0.02 0.02) = 0.021% HN GLY 86 - QD2 LEU 28 12.45 +/- 1.27 1.970% * 0.2233% (0.38 0.02 0.02) = 0.011% HN GLY 87 - QD2 LEU 28 12.82 +/- 1.27 1.647% * 0.2446% (0.41 0.02 0.02) = 0.010% HN TYR 107 - QD2 LEU 28 26.33 +/- 7.28 0.353% * 0.5628% (0.95 0.02 0.02) = 0.005% HN GLY 108 - QD2 LEU 28 28.42 +/- 8.09 0.350% * 0.4546% (0.76 0.02 0.02) = 0.004% HN ALA 116 - QD2 LEU 28 45.87 +/-11.61 0.292% * 0.4086% (0.69 0.02 0.02) = 0.003% HN TYR 100 - QD2 LEU 28 17.34 +/- 3.87 1.041% * 0.1042% (0.18 0.02 0.02) = 0.003% HN SER 113 - QD2 LEU 28 39.24 +/- 9.85 0.157% * 0.4969% (0.84 0.02 0.02) = 0.002% Distance limit 4.18 A violated in 0 structures by 0.02 A, kept. Peak 1634 (8.29, 0.80, 24.07 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 7.5, residual support = 212.4: HN LEU 28 - QD2 LEU 28 3.62 +/- 0.71 88.725% * 95.4564% (0.15 7.51 212.74) = 99.856% kept HN MET 102 - QD2 LEU 28 18.51 +/- 5.04 3.698% * 1.3196% (0.80 0.02 0.02) = 0.058% HN SER 103 - QD2 LEU 28 20.10 +/- 4.90 2.585% * 1.5213% (0.92 0.02 0.02) = 0.046% HN ASP- 55 - QD2 LEU 28 14.56 +/- 1.12 1.697% * 1.3765% (0.84 0.02 0.02) = 0.028% HN VAL 39 - QD2 LEU 28 12.16 +/- 1.21 3.295% * 0.3261% (0.20 0.02 0.02) = 0.013% Distance limit 4.08 A violated in 0 structures by 0.05 A, kept. Peak 1635 (8.72, 0.80, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.646, support = 2.57, residual support = 7.51: HN LYS+ 32 - QD2 LEU 28 4.44 +/- 1.02 93.462% * 99.0057% (0.65 2.57 7.52) = 99.930% kept HN LYS+ 20 - QD2 LEU 28 11.98 +/- 1.42 6.538% * 0.9943% (0.84 0.02 0.02) = 0.070% Distance limit 4.14 A violated in 2 structures by 0.58 A, kept. Peak 1636 (9.34, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 8.83, residual support = 111.4: HN ASN 29 - QD2 LEU 28 3.85 +/- 0.74 100.000% *100.0000% (0.80 8.83 111.42) = 100.000% kept Distance limit 4.49 A violated in 0 structures by 0.06 A, kept. Peak 1637 (7.06, 2.61, 37.98 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 3.37, residual support = 90.2: O HD22 ASN 29 - QB ASN 29 2.92 +/- 0.52 88.051% * 99.8509% (0.79 10.0 3.37 90.21) = 99.995% kept QD TYR 107 - QB ASN 29 25.43 +/- 7.70 10.840% * 0.0298% (0.24 1.0 0.02 0.02) = 0.004% QD TYR 100 - QB ASN 29 17.78 +/- 5.44 1.109% * 0.1193% (0.95 1.0 0.02 0.02) = 0.002% Distance limit 3.80 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 = 3.91, residual support = 90.2: O HD21 ASN 29 - QB ASN 29 2.58 +/- 0.55 100.000% *100.0000% (0.92 10.0 3.91 90.21) = 100.000% kept Distance limit 3.45 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 = 5.37, residual support = 37.9: HN ASP- 30 - QB ASN 29 3.30 +/- 0.36 78.590% * 98.7812% (0.94 5.37 37.94) = 99.963% kept HN LEU 35 - QB ASN 29 8.75 +/- 0.31 4.675% * 0.2697% (0.69 0.02 0.02) = 0.016% HN LYS+ 92 - QB ASN 29 16.49 +/- 5.19 12.044% * 0.0650% (0.17 0.02 0.02) = 0.010% HN PHE 91 - QB ASN 29 17.08 +/- 4.12 1.401% * 0.2974% (0.76 0.02 0.02) = 0.005% HN LEU 71 - QB ASN 29 10.72 +/- 1.06 2.730% * 0.0926% (0.24 0.02 0.20) = 0.003% HN ASP- 54 - QB ASN 29 20.67 +/- 1.84 0.387% * 0.2838% (0.73 0.02 0.02) = 0.001% HN VAL 114 - QB ASN 29 43.78 +/-11.60 0.172% * 0.2103% (0.54 0.02 0.02) = 0.000% Distance limit 3.71 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 = 6.96, residual support = 90.2: O HN ASN 29 - QB ASN 29 2.54 +/- 0.18 100.000% *100.0000% (0.76 10.0 6.96 90.21) = 100.000% kept Distance limit 3.32 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 = 0.781, support = 0.71, residual support = 0.02: HN LYS+ 66 - HA ASN 29 8.24 +/- 0.66 81.773% * 98.5393% (0.78 0.71 0.02) = 99.819% kept HN LYS+ 66 - HA ASP- 75 16.35 +/- 0.84 11.539% * 0.9996% (0.28 0.02 0.02) = 0.143% kept HN LYS+ 66 - HA ASP- 55 20.28 +/- 2.52 6.688% * 0.4611% (0.13 0.02 0.02) = 0.038% Distance limit 3.62 A violated in 20 structures by 4.59 A, eliminated. Peak unassigned. Peak 1642 (9.35, 4.34, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 6.64, residual support = 90.2: O HN ASN 29 - HA ASN 29 2.78 +/- 0.07 99.221% * 99.9473% (0.76 10.0 6.64 90.21) = 100.000% kept HN ASN 29 - HA ASP- 75 16.59 +/- 1.32 0.518% * 0.0361% (0.27 1.0 0.02 0.02) = 0.000% HN ASN 29 - HA ASP- 55 21.15 +/- 1.78 0.260% * 0.0166% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.654, support = 0.02, residual support = 0.02: HN SER 67 - HA ASN 29 10.89 +/- 0.89 30.003% * 32.9929% (0.77 0.02 0.02) = 47.014% kept HN ALA 81 - HA ASN 29 12.88 +/- 2.29 20.960% * 32.4836% (0.76 0.02 0.02) = 32.337% kept HN SER 67 - HA ASP- 75 13.96 +/- 0.79 14.037% * 11.9046% (0.28 0.02 0.02) = 7.936% kept HN ALA 81 - HA ASP- 75 14.68 +/- 0.81 12.342% * 11.7208% (0.27 0.02 0.02) = 6.870% kept HN ALA 81 - HA ASP- 55 13.60 +/- 1.63 16.736% * 5.4067% (0.13 0.02 0.02) = 4.298% kept HN SER 67 - HA ASP- 55 19.36 +/- 2.60 5.923% * 5.4914% (0.13 0.02 0.02) = 1.545% kept Distance limit 3.06 A violated in 20 structures by 6.28 A, eliminated. Peak unassigned. Peak 1644 (3.87, 4.34, 56.43 ppm): 36 chemical-shift based assignments, quality = 0.126, support = 5.17, residual support = 103.2: T HA1 GLY 64 - HA ASN 29 4.17 +/- 0.48 39.616% * 75.0943% (0.11 10.00 5.41 108.15) = 95.383% kept T QB SER 95 - HA ASN 29 15.40 +/- 7.05 13.073% * 5.4997% (0.78 10.00 0.02 0.02) = 2.305% kept HA LYS+ 33 - HA ASN 29 6.42 +/- 1.05 13.982% * 3.6494% (0.22 1.00 0.47 0.62) = 1.636% kept T HB3 SER 67 - HA ASN 29 11.77 +/- 1.37 2.561% * 4.9763% (0.70 10.00 0.02 0.02) = 0.409% kept HA LEU 68 - HA ASN 29 10.26 +/- 1.68 3.075% * 0.4443% (0.63 1.00 0.02 0.02) = 0.044% HB3 SER 45 - HA ASN 29 11.99 +/- 2.94 2.359% * 0.4443% (0.63 1.00 0.02 0.02) = 0.034% T QB SER 95 - HA ASP- 75 21.95 +/- 5.35 0.400% * 1.9844% (0.28 10.00 0.02 0.02) = 0.025% T HA VAL 39 - HA ASP- 75 20.01 +/- 1.71 0.385% * 2.0021% (0.28 10.00 0.02 0.02) = 0.025% HB THR 41 - HA ASN 29 13.70 +/- 1.55 1.269% * 0.5500% (0.78 1.00 0.02 0.02) = 0.022% T QB SER 95 - HA ASP- 55 22.22 +/- 5.22 0.617% * 0.9154% (0.13 10.00 0.02 0.02) = 0.018% HA LEU 68 - HA ASP- 75 9.65 +/- 0.63 3.499% * 0.1603% (0.23 1.00 0.02 0.02) = 0.018% HA VAL 39 - HA ASN 29 15.35 +/- 0.99 0.857% * 0.5549% (0.78 1.00 0.02 0.02) = 0.015% HA1 GLY 108 - HA ASN 29 34.89 +/- 9.64 0.630% * 0.5249% (0.74 1.00 0.02 0.02) = 0.011% HB3 SER 67 - HA ASP- 75 13.21 +/- 1.35 1.491% * 0.1796% (0.25 1.00 0.02 0.02) = 0.009% T HA VAL 39 - HA ASP- 55 23.43 +/- 2.97 0.244% * 0.9236% (0.13 10.00 0.02 0.02) = 0.007% T HA1 GLY 64 - HA ASP- 75 17.66 +/- 1.86 0.572% * 0.2710% (0.04 10.00 0.02 0.02) = 0.005% QB SER 103 - HA ASN 29 22.16 +/- 5.56 1.058% * 0.1384% (0.20 1.00 0.02 0.02) = 0.005% HA VAL 38 - HA ASN 29 14.54 +/- 0.73 0.986% * 0.1235% (0.17 1.00 0.02 0.02) = 0.004% HD2 PRO 17 - HA ASP- 55 13.74 +/- 3.37 4.057% * 0.0285% (0.04 1.00 0.02 0.02) = 0.004% HA LEU 68 - HA ASP- 55 15.39 +/- 2.27 1.138% * 0.0740% (0.10 1.00 0.02 0.02) = 0.003% HA1 GLY 108 - HA ASP- 55 41.34 +/-14.22 0.798% * 0.0874% (0.12 1.00 0.02 0.02) = 0.002% HB THR 41 - HA ASP- 75 22.16 +/- 2.38 0.343% * 0.1984% (0.28 1.00 0.02 0.02) = 0.002% HA1 GLY 108 - HA ASP- 75 40.03 +/-13.79 0.330% * 0.1894% (0.27 1.00 0.02 0.02) = 0.002% HD2 PRO 17 - HA ASN 29 21.22 +/- 2.59 0.339% * 0.1713% (0.24 1.00 0.02 0.02) = 0.002% HD2 PRO 17 - HA ASP- 75 16.24 +/- 1.13 0.723% * 0.0618% (0.09 1.00 0.02 0.02) = 0.001% T HA1 GLY 64 - HA ASP- 55 21.04 +/- 1.99 0.356% * 0.1250% (0.02 10.00 0.02 0.02) = 0.001% QB SER 103 - HA ASP- 75 27.55 +/- 8.02 0.856% * 0.0499% (0.07 1.00 0.02 0.02) = 0.001% QB SER 103 - HA ASP- 55 28.19 +/- 9.24 1.791% * 0.0230% (0.03 1.00 0.02 0.02) = 0.001% HB3 SER 67 - HA ASP- 55 20.08 +/- 2.65 0.495% * 0.0828% (0.12 1.00 0.02 0.02) = 0.001% HB3 SER 45 - HA ASP- 75 23.76 +/- 1.20 0.225% * 0.1603% (0.23 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - HA ASP- 75 18.20 +/- 1.03 0.490% * 0.0557% (0.08 1.00 0.02 0.02) = 0.001% HA VAL 38 - HA ASP- 75 18.56 +/- 1.77 0.484% * 0.0446% (0.06 1.00 0.02 0.02) = 0.001% HB THR 41 - HA ASP- 55 25.75 +/- 3.20 0.206% * 0.0915% (0.13 1.00 0.02 0.02) = 0.001% HB3 SER 45 - HA ASP- 55 23.80 +/- 1.78 0.222% * 0.0740% (0.10 1.00 0.02 0.02) = 0.001% HA LYS+ 33 - HA ASP- 55 23.30 +/- 2.15 0.244% * 0.0257% (0.04 1.00 0.02 0.02) = 0.000% HA VAL 38 - HA ASP- 55 23.88 +/- 2.42 0.229% * 0.0206% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.04 A, kept. Peak 1645 (8.07, 2.49, 40.25 ppm): 14 chemical-shift based assignments, quality = 0.456, support = 4.1, residual support = 46.4: O HN ASP- 30 - HB3 ASP- 30 2.62 +/- 0.41 84.639% * 93.7186% (0.46 10.0 4.11 46.53) = 99.713% kept HN LEU 35 - HB3 ASP- 30 8.43 +/- 0.55 3.593% * 4.2818% (0.28 1.0 1.50 0.38) = 0.193% kept HN LEU 71 - HB3 ASP- 63 7.68 +/- 1.30 5.149% * 1.3607% (0.18 1.0 0.75 6.75) = 0.088% HN ASP- 30 - HB3 ASP- 63 9.39 +/- 0.91 2.562% * 0.1061% (0.52 1.0 0.02 0.02) = 0.003% HN LEU 35 - HB3 ASP- 63 14.57 +/- 1.18 0.641% * 0.0645% (0.31 1.0 0.02 0.02) = 0.001% HN LEU 71 - HB3 ASP- 30 11.49 +/- 0.96 1.255% * 0.0320% (0.16 1.0 0.02 0.02) = 0.001% HN PHE 91 - HB3 ASP- 63 18.33 +/- 4.07 0.525% * 0.0731% (0.36 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 63 17.77 +/- 2.24 0.350% * 0.0923% (0.45 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 30 21.97 +/- 3.28 0.238% * 0.0645% (0.31 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 30 23.15 +/- 2.25 0.154% * 0.0815% (0.40 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 63 31.10 +/- 9.23 0.472% * 0.0186% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 63 50.86 +/-13.93 0.111% * 0.0477% (0.23 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 30 30.09 +/- 8.69 0.265% * 0.0164% (0.08 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 30 50.16 +/-13.71 0.045% * 0.0421% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.437, support = 5.08, residual support = 22.0: HN GLY 64 - HB3 ASP- 63 3.14 +/- 0.93 49.264% * 47.1999% (0.47 4.85 19.39) = 58.180% kept HN LEU 31 - HB3 ASP- 30 3.64 +/- 0.32 36.645% * 45.1878% (0.40 5.44 25.93) = 41.433% kept HN GLY 64 - HB3 ASP- 30 8.97 +/- 0.85 2.750% * 3.2130% (0.41 0.37 0.02) = 0.221% kept HN MET 96 - HB3 ASP- 30 20.23 +/- 8.21 2.455% * 2.0600% (0.46 0.22 0.02) = 0.127% kept HN MET 96 - HB3 ASP- 63 18.98 +/- 7.26 1.965% * 0.2165% (0.52 0.02 0.02) = 0.011% HN LEU 31 - HB3 ASP- 63 9.94 +/- 1.07 1.697% * 0.1882% (0.45 0.02 0.02) = 0.008% HN LYS+ 99 - HB3 ASP- 30 21.07 +/- 7.41 1.298% * 0.1878% (0.45 0.02 0.02) = 0.006% HN GLY 108 - HB3 ASP- 30 34.95 +/-10.35 0.884% * 0.1878% (0.45 0.02 0.02) = 0.004% HN LYS+ 99 - HB3 ASP- 63 21.36 +/- 5.04 0.390% * 0.2127% (0.51 0.02 0.02) = 0.002% HN GLY 86 - HB3 ASP- 63 17.58 +/- 1.61 0.348% * 0.1946% (0.47 0.02 0.02) = 0.002% HN GLY 87 - HB3 ASP- 63 17.68 +/- 1.73 0.327% * 0.2003% (0.48 0.02 0.02) = 0.002% HN GLY 108 - HB3 ASP- 63 36.01 +/-10.55 0.277% * 0.2127% (0.51 0.02 0.02) = 0.001% HN GLY 86 - HB3 ASP- 30 18.94 +/- 1.29 0.282% * 0.1718% (0.41 0.02 0.02) = 0.001% HN GLY 87 - HB3 ASP- 30 19.97 +/- 1.54 0.239% * 0.1769% (0.42 0.02 0.02) = 0.001% HN TYR 107 - HB3 ASP- 30 32.61 +/- 9.35 0.259% * 0.0859% (0.21 0.02 0.02) = 0.001% HN TYR 107 - HB3 ASP- 63 33.53 +/- 9.37 0.210% * 0.0973% (0.23 0.02 0.02) = 0.001% HN ALA 116 - HB3 ASP- 63 56.28 +/-15.09 0.387% * 0.0429% (0.10 0.02 0.02) = 0.000% HN SER 113 - HB3 ASP- 63 48.46 +/-12.96 0.155% * 0.0670% (0.16 0.02 0.02) = 0.000% HN ALA 116 - HB3 ASP- 30 55.71 +/-14.71 0.108% * 0.0379% (0.09 0.02 0.02) = 0.000% HN SER 113 - HB3 ASP- 30 47.73 +/-12.71 0.056% * 0.0591% (0.14 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.834, support = 4.42, residual support = 49.6: O HN ASP- 30 - HA ASP- 30 2.86 +/- 0.03 59.346% * 76.6166% (0.92 10.0 4.04 46.53) = 87.648% kept O HN LEU 71 - HA ASP- 70 3.51 +/- 0.06 32.390% * 19.2561% (0.23 10.0 7.27 73.66) = 12.023% kept HN LEU 35 - HA ASP- 30 6.70 +/- 0.40 4.798% * 3.5005% (0.56 1.0 1.50 0.38) = 0.324% kept HN ASP- 30 - HA ASP- 70 12.93 +/- 0.50 0.656% * 0.2762% (0.67 1.0 0.10 0.02) = 0.003% HN ASP- 54 - HA ASP- 70 14.59 +/- 2.92 0.639% * 0.0490% (0.59 1.0 0.02 0.02) = 0.001% HN LEU 71 - HA ASP- 30 12.84 +/- 0.85 0.684% * 0.0262% (0.31 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA ASP- 30 20.53 +/- 3.36 0.286% * 0.0527% (0.63 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA ASP- 70 17.72 +/- 1.03 0.260% * 0.0342% (0.41 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 30 23.57 +/- 1.73 0.112% * 0.0666% (0.80 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 70 53.72 +/-16.60 0.187% * 0.0253% (0.30 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA ASP- 70 24.77 +/- 3.24 0.115% * 0.0388% (0.46 1.0 0.02 0.02) = 0.000% HN THR 106 - HA ASP- 30 29.20 +/- 8.55 0.317% * 0.0134% (0.16 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 30 49.44 +/-13.49 0.060% * 0.0344% (0.41 1.0 0.02 0.02) = 0.000% HN THR 106 - HA ASP- 70 34.85 +/-10.87 0.149% * 0.0099% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.40 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 = 5.36, residual support = 62.0: O HN ASP- 70 - HA ASP- 70 2.84 +/- 0.05 94.698% * 96.8060% (0.17 10.0 5.36 62.01) = 99.983% kept HN ASP- 52 - HA ASP- 70 12.59 +/- 2.11 1.353% * 0.3243% (0.56 1.0 0.02 0.02) = 0.005% HN ASP- 93 - HA ASP- 30 20.03 +/- 5.66 1.057% * 0.3835% (0.67 1.0 0.02 0.02) = 0.004% HN THR 111 - HA ASP- 30 41.60 +/-11.66 0.343% * 0.5234% (0.91 1.0 0.02 0.02) = 0.002% HN ASP- 70 - HA ASP- 30 13.20 +/- 0.70 0.974% * 0.1317% (0.23 1.0 0.02 0.02) = 0.001% HN ASP- 52 - HA ASP- 30 20.40 +/- 1.38 0.264% * 0.4411% (0.77 1.0 0.02 0.02) = 0.001% HN ASP- 90 - HA ASP- 30 21.00 +/- 2.83 0.332% * 0.2368% (0.41 1.0 0.02 0.02) = 0.001% HN ASP- 93 - HA ASP- 70 25.09 +/- 5.47 0.238% * 0.2819% (0.49 1.0 0.02 0.02) = 0.001% HN ARG+ 115 - HA ASP- 70 56.42 +/-17.28 0.438% * 0.1324% (0.23 1.0 0.02 0.02) = 0.001% HN THR 111 - HA ASP- 70 46.04 +/-14.40 0.083% * 0.3848% (0.67 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 70 25.62 +/- 2.65 0.159% * 0.1741% (0.30 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 30 52.43 +/-13.62 0.060% * 0.1801% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.679, support = 4.86, residual support = 48.3: O HN ASP- 30 - HB2 ASP- 30 2.60 +/- 0.27 56.203% * 83.3445% (0.71 10.0 4.61 46.53) = 92.946% kept HN LEU 71 - HB2 ASP- 70 3.33 +/- 0.31 28.610% * 12.0153% (0.24 1.0 8.43 73.66) = 6.821% kept HN LEU 35 - HB2 ASP- 30 7.71 +/- 0.64 2.528% * 2.7516% (0.43 1.0 1.09 0.38) = 0.138% kept HN LEU 71 - HB2 ASP- 63 7.38 +/- 1.52 4.575% * 0.9642% (0.24 1.0 0.68 6.75) = 0.088% HN ASP- 30 - HB2 ASP- 63 8.71 +/- 0.59 1.684% * 0.0833% (0.71 1.0 0.02 0.02) = 0.003% HN ASP- 30 - HB2 ASP- 70 10.87 +/- 0.68 0.798% * 0.0833% (0.71 1.0 0.02 0.02) = 0.001% HN LEU 71 - HB2 ASP- 30 10.74 +/- 0.86 0.836% * 0.0285% (0.24 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 70 16.56 +/- 3.28 0.328% * 0.0725% (0.62 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 63 14.22 +/- 0.78 0.380% * 0.0507% (0.43 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 63 31.16 +/- 9.53 1.175% * 0.0146% (0.13 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 63 18.92 +/- 3.98 0.299% * 0.0574% (0.49 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 63 18.15 +/- 2.38 0.212% * 0.0725% (0.62 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 70 16.37 +/- 0.87 0.240% * 0.0507% (0.43 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 30 21.63 +/- 2.85 0.151% * 0.0574% (0.49 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB2 ASP- 30 22.15 +/- 2.12 0.102% * 0.0725% (0.62 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 70 24.27 +/- 3.04 0.095% * 0.0574% (0.49 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 PHE 16 16.95 +/- 3.62 0.379% * 0.0137% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB3 PHE 16 19.77 +/- 2.79 0.234% * 0.0173% (0.15 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 30 30.06 +/- 8.58 0.238% * 0.0146% (0.13 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 63 51.00 +/-14.32 0.086% * 0.0374% (0.32 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB3 PHE 16 16.96 +/- 2.63 0.249% * 0.0121% (0.10 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 70 53.16 +/-15.80 0.079% * 0.0374% (0.32 1.0 0.02 0.02) = 0.000% HN THR 106 - HB2 ASP- 70 34.02 +/-10.23 0.165% * 0.0146% (0.13 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HB3 PHE 16 22.94 +/- 1.38 0.088% * 0.0199% (0.17 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 30 50.17 +/-13.80 0.046% * 0.0374% (0.32 1.0 0.02 0.02) = 0.000% HN LEU 71 - HB3 PHE 16 23.89 +/- 1.49 0.078% * 0.0068% (0.06 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 PHE 16 32.43 +/-10.52 0.128% * 0.0035% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 PHE 16 51.96 +/-12.48 0.015% * 0.0089% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.38 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 = 6.41, residual support = 62.0: O HN ASP- 70 - HB2 ASP- 70 2.27 +/- 0.24 92.046% * 95.6352% (0.18 10.0 6.41 62.01) = 99.985% kept HN ASP- 70 - HB2 ASP- 63 8.59 +/- 1.41 2.205% * 0.0956% (0.18 1.0 0.02 0.02) = 0.002% HN ASP- 52 - HB2 ASP- 70 14.20 +/- 2.50 0.581% * 0.3204% (0.60 1.0 0.02 0.02) = 0.002% HN ASP- 52 - HB2 ASP- 63 15.00 +/- 1.85 0.452% * 0.3204% (0.60 1.0 0.02 0.02) = 0.002% HN ASP- 93 - HB2 ASP- 63 19.38 +/- 5.84 0.501% * 0.2785% (0.52 1.0 0.02 0.02) = 0.002% HN ASP- 93 - HB2 ASP- 30 21.13 +/- 5.08 0.380% * 0.2785% (0.52 1.0 0.02 0.02) = 0.001% HN ASP- 70 - HB2 ASP- 30 10.85 +/- 0.70 0.946% * 0.0956% (0.18 1.0 0.02 0.02) = 0.001% HN THR 111 - HB2 ASP- 30 42.31 +/-11.95 0.226% * 0.3801% (0.71 1.0 0.02 0.02) = 0.001% HN ASP- 90 - HB2 ASP- 63 19.64 +/- 3.23 0.434% * 0.1720% (0.32 1.0 0.02 0.02) = 0.001% HN ASP- 52 - HB2 ASP- 30 19.09 +/- 1.77 0.185% * 0.3204% (0.60 1.0 0.02 0.02) = 0.001% HN ASP- 93 - HB2 ASP- 70 24.39 +/- 5.21 0.139% * 0.2785% (0.52 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HB3 PHE 16 19.84 +/- 4.49 0.580% * 0.0664% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 30 22.21 +/- 2.36 0.153% * 0.1720% (0.32 1.0 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 63 43.33 +/-12.04 0.053% * 0.3801% (0.71 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HB2 ASP- 70 25.12 +/- 2.56 0.112% * 0.1720% (0.32 1.0 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 70 45.44 +/-13.72 0.051% * 0.3801% (0.71 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HB3 PHE 16 18.16 +/- 1.94 0.234% * 0.0763% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HB3 PHE 16 16.24 +/- 3.30 0.419% * 0.0410% (0.08 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 70 55.90 +/-16.40 0.088% * 0.1308% (0.24 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 63 53.82 +/-14.69 0.066% * 0.1308% (0.24 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 30 53.13 +/-14.01 0.037% * 0.1308% (0.24 1.0 0.02 0.02) = 0.000% HN THR 111 - HB3 PHE 16 44.30 +/-11.12 0.024% * 0.0906% (0.17 1.0 0.02 0.02) = 0.000% HN ASP- 70 - HB3 PHE 16 25.51 +/- 1.43 0.076% * 0.0228% (0.04 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB3 PHE 16 54.89 +/-12.44 0.012% * 0.0312% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.51 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 = 231.0: O HN LEU 31 - HA LEU 31 2.77 +/- 0.07 94.989% * 99.2415% (0.85 10.0 7.68 231.03) = 99.995% kept HN GLY 64 - HA LEU 31 10.15 +/- 0.88 2.163% * 0.1026% (0.88 1.0 0.02 0.02) = 0.002% HN MET 96 - HA LEU 31 19.35 +/- 6.04 0.802% * 0.1142% (0.98 1.0 0.02 0.02) = 0.001% HN LYS+ 99 - HA LEU 31 20.06 +/- 5.77 0.448% * 0.1121% (0.96 1.0 0.02 0.02) = 0.001% HN GLY 86 - HA LEU 31 17.30 +/- 1.21 0.414% * 0.1026% (0.88 1.0 0.02 0.02) = 0.000% HN GLY 108 - HA LEU 31 34.65 +/-10.17 0.350% * 0.1121% (0.96 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA LEU 31 18.33 +/- 1.82 0.365% * 0.1056% (0.90 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA LEU 31 32.25 +/- 9.33 0.299% * 0.0513% (0.44 1.0 0.02 0.02) = 0.000% HN SER 113 - HA LEU 31 47.78 +/-12.58 0.077% * 0.0353% (0.30 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA LEU 31 55.78 +/-14.74 0.093% * 0.0226% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.73 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 = 8.7, residual support = 151.9: O HN LYS+ 32 - HA LEU 31 3.61 +/- 0.03 95.770% * 99.9055% (0.98 10.0 8.70 151.90) = 99.996% kept HN LYS+ 20 - HA LEU 31 10.66 +/- 1.35 4.230% * 0.0945% (0.92 1.0 0.02 0.02) = 0.004% Distance limit 4.31 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 = 231.0: O HN LEU 31 - HB2 LEU 31 2.13 +/- 0.13 95.658% * 99.2415% (0.28 10.0 8.01 231.03) = 99.995% kept HN GLY 64 - HB2 LEU 31 7.80 +/- 1.01 2.821% * 0.1026% (0.29 1.0 0.02 0.02) = 0.003% HN MET 96 - HB2 LEU 31 18.87 +/- 6.01 0.459% * 0.1142% (0.32 1.0 0.02 0.02) = 0.001% HN GLY 86 - HB2 LEU 31 17.06 +/- 1.35 0.212% * 0.1026% (0.29 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LEU 31 20.06 +/- 5.21 0.194% * 0.1121% (0.31 1.0 0.02 0.02) = 0.000% HN GLY 87 - HB2 LEU 31 17.89 +/- 1.97 0.202% * 0.1056% (0.30 1.0 0.02 0.02) = 0.000% HN GLY 108 - HB2 LEU 31 34.86 +/-10.44 0.189% * 0.1121% (0.31 1.0 0.02 0.02) = 0.000% HN TYR 107 - HB2 LEU 31 32.42 +/- 9.52 0.159% * 0.0513% (0.14 1.0 0.02 0.02) = 0.000% HN ALA 116 - HB2 LEU 31 56.01 +/-14.86 0.066% * 0.0226% (0.06 1.0 0.02 0.02) = 0.000% HN SER 113 - HB2 LEU 31 48.01 +/-12.71 0.039% * 0.0353% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.63 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 = 9.27, residual support = 151.9: HN LYS+ 32 - HB2 LEU 31 3.17 +/- 0.39 97.382% * 99.7514% (0.27 9.27 151.90) = 99.993% kept HN LYS+ 20 - HB2 LEU 31 11.70 +/- 1.51 2.618% * 0.2486% (0.31 0.02 0.02) = 0.007% Distance limit 4.04 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 = 7.59, residual support = 230.9: O HN LEU 31 - HB3 LEU 31 3.06 +/- 0.31 91.866% * 97.2760% (0.17 10.0 7.60 231.03) = 99.921% kept HN GLY 64 - HB3 LEU 31 9.10 +/- 1.25 3.895% * 1.6478% (0.18 1.0 0.31 0.02) = 0.072% HN MET 96 - HB3 LEU 31 19.39 +/- 5.74 1.015% * 0.1604% (0.28 1.0 0.02 0.02) = 0.002% HN LYS+ 99 - HB3 LEU 31 20.31 +/- 5.37 0.631% * 0.1707% (0.30 1.0 0.02 0.02) = 0.001% HN TYR 107 - HB3 LEU 31 32.57 +/- 9.59 0.632% * 0.1481% (0.26 1.0 0.02 0.02) = 0.001% HN GLY 108 - HB3 LEU 31 34.96 +/-10.50 0.499% * 0.1707% (0.30 1.0 0.02 0.02) = 0.001% HN GLY 87 - HB3 LEU 31 18.50 +/- 2.46 0.596% * 0.1121% (0.19 1.0 0.02 0.02) = 0.001% HN GLY 86 - HB3 LEU 31 17.62 +/- 1.88 0.631% * 0.1047% (0.18 1.0 0.02 0.02) = 0.001% HN SER 113 - HB3 LEU 31 48.11 +/-12.88 0.122% * 0.1196% (0.21 1.0 0.02 0.02) = 0.000% HN ALA 116 - HB3 LEU 31 56.07 +/-15.16 0.113% * 0.0900% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.76 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 = 9.71, residual support = 151.9: HN LYS+ 32 - HB3 LEU 31 3.81 +/- 0.61 93.489% * 99.7626% (0.27 9.71 151.90) = 99.983% kept HN LYS+ 20 - HB3 LEU 31 10.80 +/- 2.03 6.511% * 0.2374% (0.31 0.02 0.02) = 0.017% Distance limit 4.23 A violated in 0 structures by 0.01 A, kept. Peak 1657 (8.18, 1.26, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 7.6, residual support = 230.9: HN LEU 31 - HG LEU 31 4.12 +/- 0.45 81.713% * 98.0292% (0.87 7.60 231.03) = 99.941% kept HN GLY 64 - HG LEU 31 8.93 +/- 1.04 10.235% * 0.2666% (0.90 0.02 0.02) = 0.034% HN MET 96 - HG LEU 31 18.47 +/- 5.14 2.149% * 0.2966% (1.00 0.02 0.02) = 0.008% HN GLY 86 - HG LEU 31 16.65 +/- 1.30 1.309% * 0.2666% (0.90 0.02 0.02) = 0.004% HN GLY 87 - HG LEU 31 17.43 +/- 1.65 1.219% * 0.2744% (0.92 0.02 0.02) = 0.004% HN LYS+ 99 - HG LEU 31 19.50 +/- 4.80 1.127% * 0.2914% (0.98 0.02 0.02) = 0.004% HN GLY 108 - HG LEU 31 34.63 +/-10.20 0.881% * 0.2914% (0.98 0.02 0.02) = 0.003% HN TYR 107 - HG LEU 31 32.18 +/- 9.29 0.622% * 0.1333% (0.45 0.02 0.02) = 0.001% HN ALA 116 - HG LEU 31 55.91 +/-14.75 0.515% * 0.0588% (0.20 0.02 0.02) = 0.000% HN SER 113 - HG LEU 31 47.88 +/-12.55 0.230% * 0.0917% (0.31 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.07 A, kept. Peak 1658 (8.73, 1.26, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 8.6, residual support = 151.9: HN LYS+ 32 - HG LEU 31 4.05 +/- 1.01 90.274% * 99.7320% (0.83 8.60 151.90) = 99.971% kept HN LYS+ 20 - HG LEU 31 9.96 +/- 2.01 9.726% * 0.2680% (0.96 0.02 0.02) = 0.029% Distance limit 4.54 A violated in 0 structures by 0.15 A, kept. Peak 1659 (3.94, 0.66, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.552, support = 2.65, residual support = 15.9: HA LEU 28 - QD1 LEU 31 2.49 +/- 0.86 70.395% * 73.5636% (0.57 2.79 17.13) = 91.586% kept HD3 PRO 23 - QD1 LEU 31 5.33 +/- 1.36 22.643% * 20.2464% (0.38 1.16 2.20) = 8.108% kept HA GLU- 36 - QD1 LEU 31 8.50 +/- 0.97 3.511% * 4.3331% (0.98 0.09 0.02) = 0.269% kept QA GLY 87 - QD1 LEU 31 13.15 +/- 1.67 1.347% * 0.8992% (0.97 0.02 0.02) = 0.021% QA GLY 86 - QD1 LEU 31 13.49 +/- 0.91 0.764% * 0.6400% (0.69 0.02 0.02) = 0.009% HA2 GLY 76 - QD1 LEU 31 11.81 +/- 1.97 1.340% * 0.3178% (0.34 0.02 0.02) = 0.008% Distance limit 4.05 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 = 8.16, residual support = 230.9: HN LEU 31 - QD1 LEU 31 3.41 +/- 0.75 78.747% * 98.1616% (0.87 8.16 231.03) = 99.933% kept HN GLY 64 - QD1 LEU 31 6.78 +/- 0.90 12.486% * 0.2487% (0.90 0.02 0.02) = 0.040% HN MET 96 - QD1 LEU 31 15.39 +/- 4.28 2.379% * 0.2767% (1.00 0.02 0.02) = 0.009% HN GLY 87 - QD1 LEU 31 14.02 +/- 1.28 1.660% * 0.2560% (0.92 0.02 0.02) = 0.005% HN GLY 86 - QD1 LEU 31 13.41 +/- 0.94 1.688% * 0.2487% (0.90 0.02 0.02) = 0.005% HN LYS+ 99 - QD1 LEU 31 16.25 +/- 3.77 1.188% * 0.2718% (0.98 0.02 0.02) = 0.004% HN GLY 108 - QD1 LEU 31 28.84 +/- 8.35 0.660% * 0.2718% (0.98 0.02 0.02) = 0.002% HN TYR 107 - QD1 LEU 31 26.80 +/- 7.63 0.534% * 0.1243% (0.45 0.02 0.02) = 0.001% HN ALA 116 - QD1 LEU 31 46.51 +/-12.09 0.456% * 0.0549% (0.20 0.02 0.02) = 0.000% HN SER 113 - QD1 LEU 31 39.85 +/-10.25 0.201% * 0.0856% (0.31 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.01 A, kept. Peak 1661 (8.74, 0.66, 26.34 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 10.4, residual support = 151.9: HN LYS+ 32 - QD1 LEU 31 3.06 +/- 0.99 90.221% * 99.8190% (1.00 10.43 151.90) = 99.980% kept HN LYS+ 20 - QD1 LEU 31 8.70 +/- 1.78 9.779% * 0.1810% (0.95 0.02 0.02) = 0.020% Distance limit 4.52 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 = 0.583, support = 2.6, residual support = 6.25: HD3 PRO 23 - QD2 LEU 31 4.61 +/- 1.45 37.774% * 52.7451% (0.73 2.60 2.20) = 65.538% kept HA LEU 28 - QD2 LEU 31 4.12 +/- 0.72 40.829% * 20.9171% (0.25 3.00 17.13) = 28.092% kept HA GLU- 36 - QD2 LEU 31 7.37 +/- 0.54 7.431% * 17.8143% (0.73 0.88 0.02) = 4.354% kept HB3 SER 27 - QD2 LEU 31 6.83 +/- 0.68 8.151% * 7.2155% (0.28 0.93 0.02) = 1.935% kept HA2 GLY 76 - QD2 LEU 31 11.21 +/- 1.82 2.450% * 0.3841% (0.69 0.02 0.02) = 0.031% QA GLY 86 - QD2 LEU 31 13.24 +/- 1.16 1.434% * 0.5397% (0.97 0.02 0.02) = 0.025% QA GLY 87 - QD2 LEU 31 13.14 +/- 1.93 1.931% * 0.3841% (0.69 0.02 0.02) = 0.024% Distance limit 4.15 A violated in 0 structures by 0.01 A, kept. Peak 1663 (6.50, 0.33, 23.43 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 0.946, residual support = 5.27: T QE TYR 22 - QD2 LEU 31 3.13 +/- 1.03 100.000% *100.0000% (0.99 10.00 0.95 5.27) = 100.000% kept Distance limit 3.48 A violated in 1 structures by 0.24 A, kept. Peak 1664 (6.93, 0.33, 23.43 ppm): 4 chemical-shift based assignments, quality = 0.922, support = 1.81, residual support = 5.26: QD TYR 22 - QD2 LEU 31 3.07 +/- 1.27 83.250% * 97.9096% (0.92 1.82 5.27) = 99.880% kept QD TYR 77 - QD2 LEU 31 8.79 +/- 1.68 5.006% * 0.9349% (0.80 0.02 0.02) = 0.057% HD22 ASN 88 - QD2 LEU 31 13.12 +/- 1.80 3.796% * 0.9753% (0.84 0.02 0.02) = 0.045% HN GLY 59 - QD2 LEU 31 9.76 +/- 1.36 7.949% * 0.1802% (0.15 0.02 0.02) = 0.018% Distance limit 3.69 A violated in 2 structures by 0.31 A, kept. Peak 1665 (7.74, 0.33, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.91, residual support = 9.82: HN LYS+ 34 - QD2 LEU 31 4.16 +/- 0.35 92.668% * 99.8601% (0.99 4.91 9.82) = 99.989% kept HN THR 42 - QD2 LEU 31 10.12 +/- 0.95 7.332% * 0.1399% (0.34 0.02 0.02) = 0.011% Distance limit 4.55 A violated in 0 structures by 0.02 A, kept. Peak 1666 (8.06, 0.33, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.903, support = 5.41, residual support = 16.7: HN LEU 35 - QD2 LEU 31 4.02 +/- 0.45 66.402% * 42.3984% (0.92 4.67 11.35) = 63.517% kept HN ASP- 30 - QD2 LEU 31 5.65 +/- 0.64 28.317% * 57.0838% (0.87 6.69 25.93) = 36.469% kept HN PHE 91 - QD2 LEU 31 14.88 +/- 1.60 1.458% * 0.1898% (0.97 0.02 0.02) = 0.006% HN ASP- 54 - QD2 LEU 31 14.71 +/- 1.40 1.549% * 0.1035% (0.53 0.02 0.02) = 0.004% HN LYS+ 92 - QD2 LEU 31 14.89 +/- 2.57 1.944% * 0.0671% (0.34 0.02 0.02) = 0.003% HN VAL 114 - QD2 LEU 31 41.85 +/-11.26 0.330% * 0.1575% (0.80 0.02 0.02) = 0.001% Distance limit 4.40 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 = 8.12, residual support = 230.9: HN LEU 31 - QD2 LEU 31 3.95 +/- 0.44 78.788% * 98.1542% (0.87 8.13 231.03) = 99.933% kept HN GLY 64 - QD2 LEU 31 8.45 +/- 0.82 8.903% * 0.2497% (0.90 0.02 0.02) = 0.029% HN MET 96 - QD2 LEU 31 15.28 +/- 3.99 2.777% * 0.2778% (1.00 0.02 0.02) = 0.010% HN GLY 86 - QD2 LEU 31 13.22 +/- 1.26 2.451% * 0.2497% (0.90 0.02 0.02) = 0.008% HN GLY 87 - QD2 LEU 31 13.95 +/- 1.63 2.260% * 0.2570% (0.92 0.02 0.02) = 0.008% HN LYS+ 99 - QD2 LEU 31 15.97 +/- 4.00 2.006% * 0.2729% (0.98 0.02 0.02) = 0.007% HN GLY 108 - QD2 LEU 31 28.74 +/- 8.35 1.028% * 0.2729% (0.98 0.02 0.02) = 0.004% HN TYR 107 - QD2 LEU 31 26.69 +/- 7.69 1.082% * 0.1248% (0.45 0.02 0.02) = 0.002% HN SER 113 - QD2 LEU 31 39.85 +/-10.27 0.304% * 0.0859% (0.31 0.02 0.02) = 0.000% HN ALA 116 - QD2 LEU 31 46.56 +/-12.10 0.401% * 0.0551% (0.20 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.04 A, kept. Peak 1668 (8.74, 0.33, 23.43 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 9.47, residual support = 151.9: HN LYS+ 32 - QD2 LEU 31 3.31 +/- 0.85 87.688% * 99.8007% (1.00 9.47 151.90) = 99.972% kept HN LYS+ 20 - QD2 LEU 31 7.27 +/- 1.58 12.312% * 0.1993% (0.95 0.02 0.02) = 0.028% Distance limit 4.50 A violated in 0 structures by 0.01 A, kept. Peak 1669 (1.82, 0.33, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.792, support = 4.32, residual support = 68.3: HG2 LYS+ 32 - QD2 LEU 31 4.16 +/- 1.38 31.037% * 36.4334% (0.57 6.43 151.90) = 40.621% kept HG LEU 35 - QD2 LEU 31 3.86 +/- 1.08 33.666% * 29.3655% (0.95 3.10 11.35) = 35.514% kept HB2 LEU 35 - QD2 LEU 31 4.18 +/- 0.78 24.651% * 25.2800% (0.95 2.67 11.35) = 22.386% kept HB3 MET 46 - QD2 LEU 31 7.19 +/- 1.20 4.601% * 8.8314% (1.00 0.88 0.02) = 1.460% kept HB2 LEU 50 - QD2 LEU 31 7.29 +/- 1.88 6.045% * 0.0897% (0.45 0.02 0.02) = 0.019% Distance limit 3.11 A violated in 0 structures by 0.08 A, kept. Peak 1670 (1.82, 0.66, 26.34 ppm): 5 chemical-shift based assignments, quality = 0.697, support = 4.64, residual support = 104.3: HG2 LYS+ 32 - QD1 LEU 31 3.85 +/- 1.11 37.092% * 36.2745% (0.57 1.00 6.46 151.90) = 66.957% kept HB2 LEU 35 - QD1 LEU 31 5.51 +/- 1.16 17.026% * 13.2918% (0.95 1.00 1.42 11.35) = 11.262% kept HG LEU 35 - QD1 LEU 31 5.27 +/- 1.36 23.133% * 9.6835% (0.95 1.00 1.03 11.35) = 11.147% kept T HB3 MET 46 - QD1 LEU 31 7.65 +/- 1.12 5.217% * 40.6613% (1.00 10.00 0.41 0.02) = 10.557% kept HB2 LEU 50 - QD1 LEU 31 6.60 +/- 2.19 17.531% * 0.0890% (0.45 1.00 0.02 0.02) = 0.078% Distance limit 3.54 A violated in 0 structures by 0.20 A, kept. Peak 1671 (3.94, 1.26, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.508, support = 2.54, residual support = 14.9: HA LEU 28 - HG LEU 31 3.75 +/- 0.63 61.108% * 72.3148% (0.53 2.77 17.13) = 85.115% kept HD3 PRO 23 - HG LEU 31 5.55 +/- 1.72 31.028% * 24.6994% (0.41 1.21 2.20) = 14.761% kept HA GLU- 36 - HG LEU 31 10.27 +/- 1.40 4.614% * 0.9565% (0.96 0.02 0.02) = 0.085% QA GLY 87 - HG LEU 31 16.34 +/- 2.08 0.953% * 0.9376% (0.95 0.02 0.02) = 0.017% HA2 GLY 76 - HG LEU 31 13.87 +/- 2.29 1.536% * 0.3720% (0.38 0.02 0.02) = 0.011% QA GLY 86 - HG LEU 31 16.64 +/- 1.29 0.761% * 0.7197% (0.73 0.02 0.02) = 0.011% Distance limit 4.83 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 = 0.77, support = 4.92, residual support = 149.3: O T QB LYS+ 32 - HA LYS+ 32 2.18 +/- 0.08 44.792% * 42.0015% (0.87 10.0 10.00 4.72 164.77) = 66.374% kept O T HG2 LYS+ 32 - HA LYS+ 32 3.31 +/- 0.33 15.501% * 35.7914% (0.74 10.0 10.00 6.04 164.77) = 19.573% kept T HB2 LEU 35 - HA LYS+ 32 3.33 +/- 0.99 22.335% * 15.9752% (0.33 1.0 10.00 4.13 55.31) = 12.588% kept HG LEU 35 - HA LYS+ 32 4.28 +/- 0.51 7.147% * 5.0540% (0.33 1.0 1.00 6.33 55.31) = 1.274% kept HB3 MET 46 - HA LYS+ 32 6.36 +/- 2.35 8.263% * 0.6397% (0.19 1.0 1.00 1.38 4.03) = 0.186% kept T HG3 PRO 17 - HA LYS+ 32 16.36 +/- 3.57 0.144% * 0.4062% (0.84 1.0 10.00 0.02 0.02) = 0.002% HB2 LEU 50 - HA LYS+ 32 11.14 +/- 2.41 0.471% * 0.0406% (0.84 1.0 1.00 0.02 0.02) = 0.001% HB VAL 82 - HA LYS+ 32 11.57 +/- 2.21 0.369% * 0.0420% (0.87 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 60 - HA LYS+ 32 9.93 +/- 2.02 0.663% * 0.0130% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - HA LYS+ 32 14.96 +/- 2.14 0.166% * 0.0246% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 69 - HA LYS+ 32 15.12 +/- 1.64 0.149% * 0.0117% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.94 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 = 0.878, support = 3.64, residual support = 53.5: HB3 LEU 35 - HA LYS+ 32 3.81 +/- 0.84 46.033% * 84.5940% (0.90 3.73 55.31) = 96.657% kept QG2 THR 10 - HA LYS+ 32 7.76 +/- 2.31 10.064% * 11.4135% (0.32 1.42 1.84) = 2.851% kept HG3 ARG+ 47 - HA LYS+ 32 9.76 +/- 1.71 4.748% * 1.4526% (0.24 0.24 0.02) = 0.171% kept HG2 LYS+ 20 - HA LYS+ 32 8.14 +/- 2.34 11.693% * 0.4650% (0.92 0.02 0.02) = 0.135% kept HB2 LYS+ 20 - HA LYS+ 32 8.52 +/- 2.84 13.915% * 0.2783% (0.55 0.02 0.02) = 0.096% HB3 LEU 28 - HA LYS+ 32 7.95 +/- 1.23 8.393% * 0.2783% (0.55 0.02 7.52) = 0.058% HB3 LYS+ 21 - HA LYS+ 32 12.12 +/- 1.88 2.268% * 0.2021% (0.40 0.02 0.02) = 0.011% HG3 LYS+ 58 - HA LYS+ 32 15.37 +/- 1.91 0.852% * 0.4818% (0.95 0.02 0.02) = 0.010% HB3 LYS+ 58 - HA LYS+ 32 14.31 +/- 2.02 1.222% * 0.2582% (0.51 0.02 0.02) = 0.008% QG LYS+ 109 - HA LYS+ 32 32.95 +/-10.39 0.774% * 0.1226% (0.24 0.02 0.02) = 0.002% QG LYS+ 120 - HA LYS+ 32 61.56 +/-13.91 0.036% * 0.4537% (0.90 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.29 A, kept. Peak 1674 (1.08, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.63, support = 4.79, residual support = 129.4: O T HG3 LYS+ 32 - HA LYS+ 32 3.79 +/- 0.33 44.520% * 45.1699% (0.55 10.0 10.00 5.73 164.77) = 78.276% kept T QG2 THR 10 - HA LYS+ 32 7.76 +/- 2.31 10.243% * 53.8988% (0.93 1.0 10.00 1.42 1.84) = 21.489% kept QG2 THR 11 - HA LYS+ 32 9.03 +/- 2.77 4.854% * 0.8032% (0.33 1.0 1.00 0.59 0.02) = 0.152% kept QB ALA 81 - HA LYS+ 32 5.40 +/- 2.65 29.786% * 0.0639% (0.78 1.0 1.00 0.02 0.02) = 0.074% HG3 LYS+ 20 - HA LYS+ 32 9.34 +/- 2.36 5.109% * 0.0199% (0.24 1.0 1.00 0.02 0.02) = 0.004% QD2 LEU 71 - HA LYS+ 32 9.69 +/- 1.71 3.438% * 0.0222% (0.27 1.0 1.00 0.02 0.02) = 0.003% HB3 LEU 50 - HA LYS+ 32 11.59 +/- 2.23 2.050% * 0.0222% (0.27 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.55 A violated in 0 structures by 0.26 A, kept. Peak 1675 (0.62, 3.61, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.463, support = 5.86, residual support = 53.6: T QD1 LEU 35 - HA LYS+ 32 2.83 +/- 0.83 74.993% * 79.1690% (0.47 10.00 6.01 55.31) = 96.847% kept T QG2 THR 10 - HA LYS+ 32 7.76 +/- 2.31 9.921% * 19.1445% (0.16 10.00 1.42 1.84) = 3.098% kept T QB ALA 24 - HA LYS+ 32 11.96 +/- 1.32 1.734% * 1.5386% (0.92 10.00 0.02 0.02) = 0.044% QD2 LEU 68 - HA LYS+ 32 7.24 +/- 1.99 10.354% * 0.0362% (0.22 1.00 0.02 0.02) = 0.006% QG1 VAL 4 - HA LYS+ 32 10.39 +/- 1.18 2.998% * 0.1117% (0.67 1.00 0.02 0.02) = 0.005% Distance limit 3.53 A violated in 0 structures by 0.07 A, kept. Peak 1676 (0.97, 3.61, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.93, support = 1.33, residual support = 1.61: T QG2 THR 10 - HA LYS+ 32 7.76 +/- 2.31 12.797% * 92.1045% (0.95 10.00 1.42 1.84) = 79.008% kept QG2 VAL 43 - HA LYS+ 32 4.15 +/- 1.62 41.697% * 6.4000% (0.96 1.00 0.97 0.71) = 17.888% kept QG1 VAL 43 - HA LYS+ 32 4.62 +/- 1.37 33.839% * 1.3353% (0.17 1.00 1.15 0.71) = 3.029% kept QG2 THR 41 - HA LYS+ 32 8.81 +/- 1.30 9.712% * 0.1107% (0.81 1.00 0.02 0.02) = 0.072% HG LEU 57 - HA LYS+ 32 14.50 +/- 1.67 1.210% * 0.0262% (0.19 1.00 0.02 0.02) = 0.002% HG3 ARG+ 74 - HA LYS+ 32 17.28 +/- 2.89 0.745% * 0.0232% (0.17 1.00 0.02 0.02) = 0.001% Distance limit 3.79 A violated in 3 structures by 0.36 A, kept. Peak 1677 (3.59, 1.85, 32.48 ppm): 4 chemical-shift based assignments, quality = 0.603, support = 4.72, residual support = 164.8: O T HA LYS+ 32 - QB LYS+ 32 2.18 +/- 0.08 98.091% * 99.6294% (0.60 10.0 10.00 4.72 164.77) = 99.998% kept HA ALA 24 - QB LYS+ 32 11.61 +/- 1.42 0.734% * 0.1639% (0.99 1.0 1.00 0.02 0.02) = 0.001% HD3 PRO 17 - QB LYS+ 32 15.74 +/- 3.36 0.357% * 0.1610% (0.97 1.0 1.00 0.02 0.02) = 0.001% HA2 GLY 25 - QB LYS+ 32 12.45 +/- 1.62 0.818% * 0.0457% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.00 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 = 6.04, residual support = 164.8: O T HA LYS+ 32 - HG2 LYS+ 32 3.31 +/- 0.33 92.593% * 98.5641% (0.74 10.0 10.00 6.04 164.77) = 99.987% kept T HD3 PRO 17 - HG2 LYS+ 32 18.82 +/- 3.02 0.595% * 1.2869% (0.97 1.0 10.00 0.02 0.02) = 0.008% HA ALA 24 - HG2 LYS+ 32 11.77 +/- 1.49 2.499% * 0.1264% (0.95 1.0 1.00 0.02 0.02) = 0.003% HA2 GLY 25 - HG2 LYS+ 32 12.27 +/- 1.99 4.313% * 0.0226% (0.17 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.63 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 = 0.866, support = 5.04, residual support = 164.1: O T HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 61.130% * 54.3374% (0.96 10.0 10.00 5.26 164.77) = 77.321% kept O QB LYS+ 32 - HG3 LYS+ 32 2.21 +/- 0.03 30.694% * 31.0380% (0.55 10.0 1.00 4.38 164.77) = 22.176% kept T HG LEU 35 - HG3 LYS+ 32 7.48 +/- 0.94 0.984% * 12.5879% (0.66 1.0 10.00 0.67 55.31) = 0.288% kept HB3 MET 46 - HG3 LYS+ 32 7.10 +/- 2.90 4.888% * 1.8723% (0.47 1.0 1.00 1.40 4.03) = 0.213% kept HB2 LEU 35 - HG3 LYS+ 32 6.87 +/- 1.20 1.406% * 0.0377% (0.66 1.0 1.00 0.02 55.31) = 0.001% HB2 LEU 50 - HG3 LYS+ 32 10.79 +/- 2.37 0.378% * 0.0547% (0.97 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HG3 LYS+ 32 11.79 +/- 2.79 0.275% * 0.0310% (0.55 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HG3 LYS+ 32 18.20 +/- 3.88 0.089% * 0.0288% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 58 - HG3 LYS+ 32 13.98 +/- 2.26 0.157% * 0.0122% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.03 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 = 0.739, support = 5.72, residual support = 164.7: O T HA LYS+ 32 - HG3 LYS+ 32 3.79 +/- 0.33 90.680% * 98.5843% (0.74 10.0 10.00 5.73 164.77) = 99.951% kept T HA ALA 24 - HG3 LYS+ 32 12.22 +/- 1.35 3.242% * 1.2644% (0.95 1.0 10.00 0.02 0.02) = 0.046% HD3 PRO 17 - HG3 LYS+ 32 18.64 +/- 3.60 1.046% * 0.1287% (0.97 1.0 1.00 0.02 0.02) = 0.002% HA2 GLY 25 - HG3 LYS+ 32 12.91 +/- 1.90 5.032% * 0.0226% (0.17 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.83 A violated in 0 structures by 0.11 A, kept. Peak 1681 (2.61, 1.51, 29.90 ppm): 30 chemical-shift based assignments, quality = 0.422, support = 4.07, residual support = 157.9: O HE3 LYS+ 32 - QD LYS+ 32 2.31 +/- 0.14 56.710% * 78.4763% (0.41 10.0 4.19 164.77) = 94.829% kept HB3 ASP- 6 - QD LYS+ 21 5.15 +/- 1.17 12.731% * 13.0119% (0.55 1.0 2.47 42.74) = 3.530% kept QB ASN 29 - QD LYS+ 32 3.69 +/- 0.85 18.343% * 3.6385% (0.96 1.0 0.40 8.16) = 1.422% kept HB3 TYR 5 - QD LYS+ 21 6.47 +/- 0.77 3.029% * 3.1631% (0.17 1.0 1.99 4.80) = 0.204% kept HB3 ASP- 93 - QD LYS+ 32 15.08 +/- 6.31 1.850% * 0.0785% (0.41 1.0 0.02 0.02) = 0.003% HB3 ASP- 75 - QD LYS+ 21 8.78 +/- 1.34 1.325% * 0.0783% (0.41 1.0 0.02 0.02) = 0.002% QE LYS+ 99 - QD LYS+ 32 15.82 +/- 5.22 0.404% * 0.1806% (0.94 1.0 0.02 0.02) = 0.002% HB3 HIS 80 - QD LYS+ 32 12.29 +/- 2.68 0.578% * 0.0929% (0.49 1.0 0.02 0.02) = 0.001% QB MET 102 - QD LYS+ 32 17.46 +/- 5.39 0.503% * 0.0856% (0.45 1.0 0.02 0.02) = 0.001% HB3 ASP- 70 - QD LYS+ 32 12.34 +/- 1.05 0.411% * 0.0929% (0.49 1.0 0.02 0.02) = 0.001% QB ASN 29 - QD LYS+ 21 14.33 +/- 1.55 0.328% * 0.1101% (0.58 1.0 0.02 0.02) = 0.001% QB MET 102 - QD LYS+ 21 21.77 +/- 7.74 0.702% * 0.0511% (0.27 1.0 0.02 0.02) = 0.001% HB3 ASP- 6 - QD LYS+ 32 16.44 +/- 1.73 0.181% * 0.1762% (0.92 1.0 0.02 0.02) = 0.001% QE LYS+ 99 - QD LYS+ 21 20.47 +/- 7.09 0.281% * 0.1079% (0.56 1.0 0.02 0.02) = 0.001% HB3 TYR 5 - QD LYS+ 32 12.68 +/- 1.60 0.416% * 0.0531% (0.28 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - QD LYS+ 32 17.58 +/- 1.69 0.147% * 0.1311% (0.69 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD LYS+ 21 15.24 +/- 2.12 0.346% * 0.0469% (0.25 1.0 0.02 0.02) = 0.000% HB3 ASP- 75 - QD LYS+ 118 61.29 +/-18.36 0.423% * 0.0304% (0.16 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - QD LYS+ 21 14.90 +/- 1.10 0.227% * 0.0555% (0.29 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 21 16.12 +/- 1.16 0.184% * 0.0555% (0.29 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 21 22.23 +/- 4.27 0.121% * 0.0469% (0.25 1.0 0.02 0.02) = 0.000% HB3 ASP- 70 - QD LYS+ 118 58.81 +/-16.60 0.223% * 0.0215% (0.11 1.0 0.02 0.02) = 0.000% HB3 ASP- 6 - QD LYS+ 118 60.07 +/-16.93 0.099% * 0.0408% (0.21 1.0 0.02 0.02) = 0.000% HB3 TYR 5 - QD LYS+ 118 59.13 +/-16.94 0.290% * 0.0123% (0.06 1.0 0.02 0.02) = 0.000% QB ASN 29 - QD LYS+ 118 49.73 +/-12.51 0.044% * 0.0427% (0.22 1.0 0.02 0.02) = 0.000% QE LYS+ 99 - QD LYS+ 118 43.50 +/- 8.28 0.019% * 0.0418% (0.22 1.0 0.02 0.02) = 0.000% HB3 HIS 80 - QD LYS+ 118 57.57 +/-14.12 0.031% * 0.0215% (0.11 1.0 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD LYS+ 118 55.22 +/-13.85 0.025% * 0.0182% (0.09 1.0 0.02 0.02) = 0.000% QB MET 102 - QD LYS+ 118 39.61 +/- 6.55 0.020% * 0.0198% (0.10 1.0 0.02 0.02) = 0.000% HB3 ASP- 93 - QD LYS+ 118 52.43 +/-10.17 0.011% * 0.0182% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.68 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 = 0.856, support = 5.54, residual support = 158.4: HE3 LYS+ 32 - HA LYS+ 32 5.07 +/- 0.49 58.456% * 88.0509% (0.87 5.72 164.77) = 95.933% kept QB ASN 29 - HA LYS+ 32 7.42 +/- 0.29 19.824% * 10.7625% (0.51 1.19 8.16) = 3.977% kept QB MET 102 - HA LYS+ 32 19.45 +/- 6.17 8.309% * 0.3167% (0.90 0.02 0.02) = 0.049% HB3 ASP- 70 - HA LYS+ 32 14.93 +/- 1.46 2.717% * 0.3245% (0.92 0.02 0.02) = 0.016% HB3 ASP- 6 - HA LYS+ 32 14.90 +/- 2.50 3.434% * 0.1538% (0.44 0.02 0.02) = 0.010% QE LYS+ 99 - HA LYS+ 32 17.51 +/- 5.20 2.465% * 0.1670% (0.47 0.02 0.02) = 0.008% QB ASP- 105 - HA LYS+ 32 24.48 +/- 6.92 2.113% * 0.0954% (0.27 0.02 0.02) = 0.004% HB3 ASP- 75 - HA LYS+ 32 17.23 +/- 2.42 1.909% * 0.0764% (0.22 0.02 0.02) = 0.003% QB ASP- 112 - HA LYS+ 32 40.39 +/-10.65 0.773% * 0.0529% (0.15 0.02 0.02) = 0.001% Distance limit 5.08 A violated in 0 structures by 0.13 A, kept. Peak 1683 (2.98, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.931, support = 5.06, residual support = 162.9: HE2 LYS+ 32 - HA LYS+ 32 4.40 +/- 0.41 72.919% * 89.9872% (0.94 5.11 164.77) = 98.890% kept HD3 ARG+ 47 - HA LYS+ 32 10.70 +/- 1.26 5.976% * 7.1971% (0.51 0.75 0.02) = 0.648% kept HG2 MET 26 - HA LYS+ 32 8.38 +/- 1.53 14.317% * 2.0230% (0.19 0.56 0.18) = 0.437% kept HB3 PHE 91 - HA LYS+ 32 15.79 +/- 3.31 3.033% * 0.3451% (0.92 0.02 0.02) = 0.016% HB2 ASP- 52 - HA LYS+ 32 16.60 +/- 2.02 1.601% * 0.2649% (0.71 0.02 0.02) = 0.006% HB2 TYR 100 - HA LYS+ 32 20.89 +/- 5.42 1.365% * 0.0812% (0.22 0.02 0.02) = 0.002% HB2 ASP- 55 - HA LYS+ 32 21.51 +/- 2.73 0.788% * 0.1014% (0.27 0.02 0.02) = 0.001% Distance limit 4.84 A violated in 0 structures by 0.01 A, kept. Peak 1684 (2.63, 1.83, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.93, support = 5.81, residual support = 159.8: O HE3 LYS+ 32 - HG2 LYS+ 32 3.84 +/- 0.45 58.229% * 94.2697% (0.95 10.0 5.90 164.77) = 96.803% kept QB ASN 29 - HG2 LYS+ 32 4.95 +/- 0.86 33.474% * 5.4000% (0.36 1.0 2.99 8.16) = 3.188% kept QB MET 102 - HG2 LYS+ 32 19.79 +/- 6.05 2.061% * 0.0953% (0.96 1.0 0.02 0.02) = 0.003% HB3 ASP- 70 - HG2 LYS+ 32 13.22 +/- 1.12 1.773% * 0.0960% (0.97 1.0 0.02 0.02) = 0.003% QB ASP- 105 - HG2 LYS+ 32 24.62 +/- 7.06 1.255% * 0.0395% (0.40 1.0 0.02 0.02) = 0.001% QE LYS+ 99 - HG2 LYS+ 32 17.98 +/- 5.46 1.056% * 0.0328% (0.33 1.0 0.02 0.02) = 0.001% HB3 ASP- 6 - HG2 LYS+ 32 16.56 +/- 2.09 1.049% * 0.0297% (0.30 1.0 0.02 0.02) = 0.001% HB3 ASP- 75 - HG2 LYS+ 32 17.96 +/- 2.01 0.750% * 0.0130% (0.13 1.0 0.02 0.02) = 0.000% QB ASP- 112 - HG2 LYS+ 32 40.25 +/-10.86 0.353% * 0.0240% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 4.92 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 = 0.858, support = 5.78, residual support = 160.3: O HE3 LYS+ 32 - HG3 LYS+ 32 3.46 +/- 0.53 61.758% * 94.1393% (0.87 10.0 5.89 164.77) = 97.141% kept QB ASN 29 - HG3 LYS+ 32 5.16 +/- 1.07 31.043% * 5.4976% (0.51 1.0 1.99 8.16) = 2.852% kept HB3 ASP- 70 - HG3 LYS+ 32 13.04 +/- 1.40 1.589% * 0.0993% (0.92 1.0 0.02 0.02) = 0.003% QB MET 102 - HG3 LYS+ 32 19.57 +/- 5.75 1.410% * 0.0969% (0.89 1.0 0.02 0.02) = 0.002% QB ASP- 105 - HG3 LYS+ 32 24.43 +/- 7.20 1.739% * 0.0292% (0.27 1.0 0.02 0.02) = 0.001% QE LYS+ 99 - HG3 LYS+ 32 17.71 +/- 5.03 0.859% * 0.0511% (0.47 1.0 0.02 0.02) = 0.001% HB3 ASP- 6 - HG3 LYS+ 32 17.02 +/- 2.41 0.802% * 0.0471% (0.43 1.0 0.02 0.02) = 0.001% HB3 ASP- 75 - HG3 LYS+ 32 18.22 +/- 2.23 0.555% * 0.0234% (0.22 1.0 0.02 0.02) = 0.000% QB ASP- 112 - HG3 LYS+ 32 40.23 +/-10.76 0.245% * 0.0162% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.965, support = 4.9, residual support = 164.6: O HE2 LYS+ 32 - HG3 LYS+ 32 3.38 +/- 0.44 89.762% * 98.5814% (0.97 10.0 4.90 164.77) = 99.920% kept HD3 ARG+ 47 - HG3 LYS+ 32 9.52 +/- 2.02 5.667% * 1.1985% (0.70 1.0 0.33 0.02) = 0.077% HB3 PHE 91 - HG3 LYS+ 32 15.26 +/- 4.36 2.281% * 0.0791% (0.78 1.0 0.02 0.02) = 0.002% HB2 ASP- 52 - HG3 LYS+ 32 16.38 +/- 1.97 1.016% * 0.0886% (0.87 1.0 0.02 0.02) = 0.001% HB2 TYR 100 - HG3 LYS+ 32 21.31 +/- 5.14 0.759% * 0.0371% (0.36 1.0 0.02 0.02) = 0.000% HB2 ASP- 55 - HG3 LYS+ 32 21.50 +/- 2.70 0.514% * 0.0152% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.51 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 = 5.46, residual support = 164.5: O T HE2 LYS+ 32 - HE3 LYS+ 32 1.75 +/- 0.00 93.766% * 90.5787% (0.80 10.0 10.00 5.46 164.77) = 99.864% kept HD3 ARG+ 47 - HE3 LYS+ 32 9.39 +/- 2.50 1.273% * 9.0189% (0.73 1.0 1.00 2.17 0.02) = 0.135% kept HB3 PHE 91 - HE3 LYS+ 32 14.55 +/- 4.95 0.619% * 0.0619% (0.55 1.0 1.00 0.02 0.02) = 0.000% T HE2 LYS+ 32 - QE LYS+ 99 17.27 +/- 5.46 0.213% * 0.1488% (0.13 1.0 10.00 0.02 0.02) = 0.000% HB2 TYR 100 - QE LYS+ 99 5.95 +/- 0.87 3.025% * 0.0083% (0.07 1.0 1.00 0.02 6.66) = 0.000% HB2 ASP- 52 - HE3 LYS+ 32 18.55 +/- 1.92 0.092% * 0.0939% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HE3 LYS+ 32 20.61 +/- 5.79 0.126% * 0.0504% (0.44 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - QE LYS+ 99 13.65 +/- 3.84 0.581% * 0.0102% (0.09 1.0 1.00 0.02 0.92) = 0.000% HD3 ARG+ 47 - QE LYS+ 99 17.58 +/- 4.49 0.224% * 0.0136% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 52 - QE LYS+ 99 23.93 +/- 5.69 0.080% * 0.0154% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 5.46, residual support = 164.8: O T HE3 LYS+ 32 - HE2 LYS+ 32 1.75 +/- 0.00 95.195% * 99.4642% (0.84 10.0 10.00 5.46 164.77) = 99.998% kept QB ASN 29 - HE2 LYS+ 32 5.60 +/- 0.76 3.769% * 0.0223% (0.19 1.0 1.00 0.02 8.16) = 0.001% T QE LYS+ 99 - HE2 LYS+ 32 17.27 +/- 5.46 0.216% * 0.1986% (0.17 1.0 10.00 0.02 0.02) = 0.000% QB MET 102 - HE2 LYS+ 32 19.22 +/- 5.93 0.300% * 0.0984% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 70 - HE2 LYS+ 32 15.64 +/- 1.28 0.147% * 0.0968% (0.81 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HE2 LYS+ 32 24.01 +/- 7.07 0.224% * 0.0609% (0.51 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HE2 LYS+ 32 39.66 +/-10.40 0.057% * 0.0413% (0.35 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HE2 LYS+ 32 18.60 +/- 2.18 0.092% * 0.0176% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.59 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 = 0.689, support = 0.02, residual support = 0.02: HA1 GLY 64 - HG2 LYS+ 32 6.55 +/- 0.86 33.490% * 5.1923% (0.70 1.00 0.02 0.02) = 35.825% kept T HD2 PRO 17 - HG2 LYS+ 32 18.73 +/- 2.97 1.719% * 67.6400% (0.92 10.00 0.02 0.02) = 23.959% kept QB SER 103 - HG2 LYS+ 32 21.80 +/- 5.70 7.949% * 6.4127% (0.87 1.00 0.02 0.02) = 10.501% kept QB SER 95 - HG2 LYS+ 32 15.68 +/- 5.54 11.931% * 4.0482% (0.55 1.00 0.02 0.02) = 9.951% kept HB THR 41 - HG2 LYS+ 32 12.07 +/- 1.34 6.200% * 4.0482% (0.55 1.00 0.02 0.02) = 5.171% kept HA VAL 39 - HG2 LYS+ 32 12.87 +/- 1.38 6.565% * 3.4805% (0.47 1.00 0.02 0.02) = 4.707% kept HB3 SER 67 - HG2 LYS+ 32 12.21 +/- 1.93 9.387% * 1.7830% (0.24 1.00 0.02 0.02) = 3.448% kept HA LEU 68 - HG2 LYS+ 32 9.68 +/- 1.57 11.771% * 1.2523% (0.17 1.00 0.02 0.02) = 3.037% kept HB3 SER 45 - HG2 LYS+ 32 11.56 +/- 2.52 8.514% * 1.2523% (0.17 1.00 0.02 0.02) = 2.196% kept HA1 GLY 108 - HG2 LYS+ 32 34.75 +/-10.19 1.662% * 2.2070% (0.30 1.00 0.02 0.02) = 0.756% kept QB SER 113 - HG2 LYS+ 32 42.16 +/-11.71 0.811% * 2.6836% (0.36 1.00 0.02 0.02) = 0.449% kept Distance limit 3.91 A violated in 15 structures by 2.06 A, eliminated. Peak unassigned. Peak 1690 (8.73, 1.85, 32.48 ppm): 2 chemical-shift based assignments, quality = 0.862, support = 7.85, residual support = 164.8: O HN LYS+ 32 - QB LYS+ 32 2.71 +/- 0.22 96.895% * 99.8871% (0.86 10.0 7.85 164.77) = 99.996% kept HN LYS+ 20 - QB LYS+ 32 11.25 +/- 2.51 3.105% * 0.1129% (0.97 1.0 0.02 0.02) = 0.004% Distance limit 3.72 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 = 6.42, residual support = 53.6: HN LYS+ 33 - QB LYS+ 32 3.35 +/- 0.32 93.354% * 98.5909% (0.94 6.43 53.62) = 99.952% kept HN GLY 72 - QB LYS+ 32 11.94 +/- 2.32 3.103% * 1.2512% (0.48 0.16 0.02) = 0.042% HN VAL 73 - QB LYS+ 32 11.56 +/- 2.46 3.543% * 0.1579% (0.48 0.02 0.02) = 0.006% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 1692 (3.85, 3.61, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.722, support = 0.02, residual support = 0.02: T HD2 PRO 17 - HA LYS+ 32 16.55 +/- 3.31 3.544% * 67.6400% (0.92 10.00 0.02 0.02) = 41.997% kept HA1 GLY 64 - HA LYS+ 32 9.23 +/- 0.77 17.526% * 5.1923% (0.71 1.00 0.02 0.02) = 15.942% kept HB THR 41 - HA LYS+ 32 10.58 +/- 1.58 13.950% * 4.0482% (0.55 1.00 0.02 0.02) = 9.893% kept QB SER 103 - HA LYS+ 32 21.51 +/- 5.76 7.961% * 6.4127% (0.87 1.00 0.02 0.02) = 8.943% kept HA VAL 39 - HA LYS+ 32 10.41 +/- 1.11 13.699% * 3.4805% (0.47 1.00 0.02 0.02) = 8.353% kept QB SER 95 - HA LYS+ 32 15.88 +/- 4.44 8.747% * 4.0482% (0.55 1.00 0.02 0.02) = 6.203% kept HA LEU 68 - HA LYS+ 32 10.56 +/- 1.79 13.230% * 1.2523% (0.17 1.00 0.02 0.02) = 2.902% kept HB3 SER 67 - HA LYS+ 32 13.69 +/- 1.98 8.326% * 1.7830% (0.24 1.00 0.02 0.02) = 2.601% kept HB3 SER 45 - HA LYS+ 32 11.52 +/- 1.93 11.423% * 1.2523% (0.17 1.00 0.02 0.02) = 2.506% kept HA1 GLY 108 - HA LYS+ 32 34.73 +/-10.11 1.059% * 2.2070% (0.30 1.00 0.02 0.02) = 0.409% kept QB SER 113 - HA LYS+ 32 42.33 +/-11.40 0.536% * 2.6836% (0.36 1.00 0.02 0.02) = 0.252% kept Distance limit 4.44 A violated in 19 structures by 2.60 A, eliminated. Peak unassigned. Peak 1693 (7.68, 3.61, 61.28 ppm): 4 chemical-shift based assignments, quality = 0.705, support = 7.46, residual support = 53.6: O HN LYS+ 33 - HA LYS+ 32 3.55 +/- 0.06 89.586% * 99.8394% (0.71 10.0 7.46 53.62) = 99.995% kept HN VAL 73 - HA LYS+ 32 12.65 +/- 2.60 2.569% * 0.1051% (0.74 1.0 0.02 0.02) = 0.003% HN THR 42 - HA LYS+ 32 9.40 +/- 1.19 5.630% * 0.0212% (0.15 1.0 0.02 0.02) = 0.001% HN GLY 72 - HA LYS+ 32 13.32 +/- 2.40 2.215% * 0.0343% (0.24 1.0 0.02 0.02) = 0.001% Distance limit 4.28 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 = 0.907, support = 8.72, residual support = 54.4: HN LEU 35 - HA LYS+ 32 3.19 +/- 0.38 80.960% * 81.6701% (0.92 8.86 55.31) = 97.615% kept HN ASP- 30 - HA LYS+ 32 6.73 +/- 0.26 9.428% * 14.9700% (0.44 3.43 20.34) = 2.084% kept HN ASP- 44 - HA LYS+ 32 7.98 +/- 1.77 7.135% * 2.8075% (0.40 0.70 0.02) = 0.296% kept HN LYS+ 92 - HA LYS+ 32 16.89 +/- 3.85 1.071% * 0.1490% (0.74 0.02 0.02) = 0.002% HN PHE 91 - HA LYS+ 32 16.68 +/- 2.80 0.746% * 0.1748% (0.87 0.02 0.02) = 0.002% HN VAL 114 - HA LYS+ 32 49.47 +/-13.35 0.299% * 0.1945% (0.97 0.02 0.02) = 0.001% HN ASP- 54 - HA LYS+ 32 20.08 +/- 1.96 0.362% * 0.0341% (0.17 0.02 0.02) = 0.000% Distance limit 4.06 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 = 8.84, residual support = 164.8: O HN LYS+ 32 - HA LYS+ 32 2.81 +/- 0.06 96.931% * 99.9012% (0.96 10.0 8.84 164.77) = 99.997% kept HN LYS+ 20 - HA LYS+ 32 10.78 +/- 2.66 3.069% * 0.0988% (0.95 1.0 0.02 0.02) = 0.003% Distance limit 3.64 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 = 0.745, support = 0.02, residual support = 0.02: HN GLU- 8 - QB LYS+ 32 11.33 +/- 2.92 25.928% * 19.7738% (0.96 0.02 0.02) = 37.451% kept HN GLY 25 - QB LYS+ 32 11.55 +/- 1.29 22.216% * 14.0744% (0.68 0.02 0.02) = 22.840% kept HN LEU 71 - QB LYS+ 32 11.43 +/- 1.93 23.735% * 8.4235% (0.41 0.02 0.02) = 14.605% kept HN THR 106 - QB LYS+ 32 25.09 +/- 8.02 11.989% * 13.2548% (0.64 0.02 0.02) = 11.608% kept HN THR 2 - QB LYS+ 32 18.41 +/- 1.32 5.927% * 18.3756% (0.89 0.02 0.02) = 7.956% kept HN TYR 100 - QB LYS+ 32 17.40 +/- 4.32 9.364% * 6.3240% (0.31 0.02 0.02) = 4.326% kept HN LYS+ 119 - QB LYS+ 32 56.01 +/-13.07 0.841% * 19.7738% (0.96 0.02 0.02) = 1.214% kept Distance limit 3.86 A violated in 20 structures by 4.81 A, eliminated. Peak unassigned. Peak 1698 (4.33, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.772, support = 1.03, residual support = 8.12: HA ASN 29 - HG3 LYS+ 32 3.51 +/- 1.17 70.222% * 88.7876% (0.78 1.04 8.16) = 99.461% kept HA LYS+ 66 - HG3 LYS+ 32 11.63 +/- 1.30 4.537% * 1.8520% (0.84 0.02 0.02) = 0.134% kept HA ALA 65 - HG3 LYS+ 32 9.65 +/- 1.23 7.088% * 0.8777% (0.40 0.02 0.02) = 0.099% HA VAL 82 - HG3 LYS+ 32 11.26 +/- 3.23 7.565% * 0.7283% (0.33 0.02 0.02) = 0.088% HA LYS+ 69 - HG3 LYS+ 32 13.76 +/- 1.58 2.103% * 1.9709% (0.89 0.02 0.02) = 0.066% HA ASP- 75 - HG3 LYS+ 32 15.95 +/- 2.17 1.561% * 2.0197% (0.92 0.02 0.02) = 0.050% HA SER 95 - HG3 LYS+ 32 17.69 +/- 5.77 1.651% * 1.7096% (0.78 0.02 0.02) = 0.045% HA ASP- 55 - HG3 LYS+ 32 19.39 +/- 2.83 1.103% * 1.6317% (0.74 0.02 0.02) = 0.029% HB2 SER 67 - HG3 LYS+ 32 12.45 +/- 1.52 4.171% * 0.4225% (0.19 0.02 0.02) = 0.028% Distance limit 5.10 A violated in 0 structures by 0.04 A, kept. Peak 1699 (8.74, 1.10, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.959, support = 8.76, residual support = 164.8: HN LYS+ 32 - HG3 LYS+ 32 2.80 +/- 0.44 98.033% * 99.7748% (0.96 8.76 164.77) = 99.995% kept HN LYS+ 20 - HG3 LYS+ 32 13.43 +/- 2.60 1.967% * 0.2252% (0.95 0.02 0.02) = 0.005% Distance limit 4.04 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 = 0.291, support = 4.35, residual support = 21.7: HN LYS+ 34 - HG2 LYS+ 32 4.76 +/- 0.33 84.102% * 74.0039% (0.27 4.49 22.49) = 96.573% kept HN THR 42 - HG2 LYS+ 32 10.76 +/- 1.27 8.531% * 25.2286% (0.93 0.44 0.02) = 3.339% kept HN VAL 73 - HG2 LYS+ 32 12.18 +/- 2.18 7.367% * 0.7674% (0.63 0.02 0.02) = 0.088% Distance limit 4.86 A violated in 0 structures by 0.09 A, kept. Peak 1702 (8.06, 1.83, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.868, support = 4.24, residual support = 33.8: HN ASP- 30 - HG2 LYS+ 32 4.48 +/- 0.73 57.262% * 46.6571% (0.87 4.04 20.34) = 61.405% kept HN LEU 35 - HG2 LYS+ 32 5.49 +/- 0.40 31.879% * 52.6426% (0.87 4.56 55.31) = 38.570% kept HN PHE 91 - HG2 LYS+ 32 17.06 +/- 3.36 1.843% * 0.2435% (0.92 0.02 0.02) = 0.010% HN LYS+ 92 - HG2 LYS+ 32 16.98 +/- 4.34 4.266% * 0.0794% (0.30 0.02 0.02) = 0.008% HN LEU 71 - HG2 LYS+ 32 11.61 +/- 1.56 3.845% * 0.0348% (0.13 0.02 0.02) = 0.003% HN ASP- 54 - HG2 LYS+ 32 20.44 +/- 1.72 0.621% * 0.1457% (0.55 0.02 0.02) = 0.002% HN VAL 114 - HG2 LYS+ 32 49.31 +/-13.54 0.284% * 0.1967% (0.74 0.02 0.02) = 0.001% Distance limit 3.97 A violated in 0 structures by 0.23 A, kept. Peak 1703 (8.72, 1.83, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 9.61, residual support = 164.8: HN LYS+ 32 - HG2 LYS+ 32 1.81 +/- 0.72 98.804% * 99.7321% (0.63 9.61 164.77) = 99.997% kept HN LYS+ 20 - HG2 LYS+ 32 12.99 +/- 2.22 1.196% * 0.2679% (0.81 0.02 0.02) = 0.003% Distance limit 3.90 A violated in 0 structures by 0.02 A, kept. Peak 1705 (8.73, 2.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.644, support = 7.86, residual support = 164.8: HN LYS+ 32 - HE2 LYS+ 32 4.46 +/- 0.27 96.213% * 99.6938% (0.64 7.86 164.77) = 99.988% kept HN LYS+ 20 - HE2 LYS+ 32 14.49 +/- 2.25 3.787% * 0.3062% (0.78 0.02 0.02) = 0.012% Distance limit 4.20 A violated in 0 structures by 0.29 A, kept. Peak 1706 (3.67, 2.63, 42.52 ppm): 4 chemical-shift based assignments, quality = 0.395, support = 0.02, residual support = 0.559: HA VAL 43 - HE3 LYS+ 32 5.81 +/- 3.05 68.634% * 35.1598% (0.38 0.02 0.71) = 77.632% kept HA2 GLY 59 - HE3 LYS+ 32 13.97 +/- 1.84 11.015% * 50.7327% (0.55 0.02 0.02) = 17.978% kept HA VAL 43 - QE LYS+ 99 16.16 +/- 5.08 12.946% * 5.7749% (0.06 0.02 0.02) = 2.405% kept HA2 GLY 59 - QE LYS+ 99 20.43 +/- 4.55 7.405% * 8.3326% (0.09 0.02 0.02) = 1.985% kept Distance limit 4.40 A violated in 6 structures by 1.53 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 1707 (1.97, 1.49, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.784, support = 5.15, residual support = 114.3: O HB2 LYS+ 33 - QG LYS+ 33 2.25 +/- 0.12 83.028% * 94.3292% (0.78 10.0 5.18 115.12) = 99.295% kept HB3 GLU- 36 - QG LYS+ 33 5.18 +/- 1.23 10.199% * 5.4061% (0.81 1.0 1.12 3.73) = 0.699% kept HG3 PRO 23 - QG LYS+ 33 10.01 +/- 1.83 2.691% * 0.0969% (0.81 1.0 0.02 0.02) = 0.003% HB2 MET 46 - QG LYS+ 33 8.96 +/- 1.45 1.715% * 0.0783% (0.65 1.0 0.02 0.02) = 0.002% HB3 MET 26 - QG LYS+ 33 9.32 +/- 1.34 1.719% * 0.0171% (0.14 1.0 0.02 0.02) = 0.000% HG2 PRO 17 - QG LYS+ 33 19.20 +/- 1.84 0.159% * 0.0553% (0.46 1.0 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 33 13.49 +/- 1.76 0.489% * 0.0171% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.10 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 = 4.84, residual support = 115.1: O HB3 LYS+ 33 - QG LYS+ 33 2.46 +/- 0.11 90.531% * 99.5412% (0.78 10.0 4.84 115.12) = 99.995% kept QB GLU- 101 - QG LYS+ 33 17.27 +/- 6.37 3.267% * 0.0424% (0.33 1.0 0.02 0.02) = 0.002% QB GLU- 94 - QG LYS+ 33 15.20 +/- 5.30 1.127% * 0.0976% (0.77 1.0 0.02 0.02) = 0.001% HB VAL 39 - QG LYS+ 33 8.93 +/- 1.19 3.444% * 0.0230% (0.18 1.0 0.02 0.02) = 0.001% HB2 LYS+ 66 - QG LYS+ 33 14.23 +/- 0.98 0.491% * 0.1022% (0.81 1.0 0.02 0.02) = 0.001% HG3 GLU- 3 - QG LYS+ 33 17.77 +/- 2.01 0.277% * 0.0543% (0.43 1.0 0.02 0.02) = 0.000% QB GLU- 89 - QG LYS+ 33 15.43 +/- 2.16 0.425% * 0.0287% (0.23 1.0 0.02 0.02) = 0.000% HB3 GLU- 19 - QG LYS+ 33 16.69 +/- 1.63 0.318% * 0.0318% (0.25 1.0 0.02 0.02) = 0.000% HB3 GLN 56 - QG LYS+ 33 22.63 +/- 1.07 0.119% * 0.0788% (0.62 1.0 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.808, support = 4.34, residual support = 114.7: O HE2 LYS+ 33 - QG LYS+ 33 2.51 +/- 0.36 82.310% * 96.0046% (0.81 10.0 4.35 115.12) = 99.566% kept HB2 ASP- 30 - QG LYS+ 33 6.30 +/- 0.78 9.746% * 3.4855% (0.28 1.0 2.12 17.88) = 0.428% kept HG2 MET 26 - QG LYS+ 33 8.74 +/- 1.39 4.349% * 0.0661% (0.56 1.0 0.02 0.02) = 0.004% HB3 TYR 107 - QG LYS+ 33 28.18 +/- 8.72 1.297% * 0.0835% (0.70 1.0 0.02 0.02) = 0.001% HE3 LYS+ 58 - QG LYS+ 33 19.21 +/- 2.89 0.380% * 0.0960% (0.81 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - QG LYS+ 33 12.76 +/- 1.12 0.703% * 0.0328% (0.28 1.0 0.02 0.02) = 0.000% HB2 PHE 51 - QG LYS+ 33 18.65 +/- 1.32 0.243% * 0.0863% (0.73 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - QG LYS+ 33 15.43 +/- 0.65 0.414% * 0.0328% (0.28 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - QG LYS+ 33 19.41 +/- 1.93 0.216% * 0.0431% (0.36 1.0 0.02 0.02) = 0.000% HB2 ASP- 55 - QG LYS+ 33 24.39 +/- 1.71 0.111% * 0.0545% (0.46 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - QG LYS+ 33 19.66 +/- 1.84 0.231% * 0.0148% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 1710 (2.90, 1.49, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.747, support = 5.12, residual support = 114.5: O HE3 LYS+ 33 - QG LYS+ 33 3.19 +/- 0.30 79.463% * 95.9002% (0.75 10.0 5.14 115.12) = 99.402% kept HB2 ASP- 30 - QG LYS+ 33 6.30 +/- 0.78 12.083% * 3.7633% (0.28 1.0 2.12 17.88) = 0.593% kept HB3 TYR 100 - QG LYS+ 33 18.54 +/- 7.31 3.660% * 0.0630% (0.49 1.0 0.02 0.02) = 0.003% HB2 ASP- 63 - QG LYS+ 33 12.76 +/- 1.12 1.402% * 0.0354% (0.28 1.0 0.02 0.02) = 0.001% HB2 ASP- 83 - QG LYS+ 33 12.78 +/- 2.31 1.683% * 0.0206% (0.16 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - QG LYS+ 33 15.43 +/- 0.65 0.746% * 0.0354% (0.28 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - QG LYS+ 33 19.66 +/- 1.84 0.378% * 0.0630% (0.49 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - QG LYS+ 33 25.16 +/- 1.35 0.176% * 0.0932% (0.73 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - QG LYS+ 33 19.41 +/- 1.93 0.410% * 0.0259% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.827, support = 4.53, residual support = 107.9: HE3 LYS+ 33 - HB2 LYS+ 33 4.36 +/- 0.91 59.401% * 85.4756% (0.87 4.74 115.12) = 92.542% kept HB2 ASP- 30 - HB2 LYS+ 33 5.73 +/- 0.65 30.745% * 13.2584% (0.32 1.99 17.88) = 7.430% kept HB3 TYR 100 - HB2 LYS+ 33 21.00 +/- 7.62 2.470% * 0.2370% (0.57 0.02 0.02) = 0.011% HB2 ASP- 63 - HB2 LYS+ 33 13.83 +/- 0.95 2.263% * 0.1333% (0.32 0.02 0.02) = 0.005% HB2 ASP- 70 - HB2 LYS+ 33 16.27 +/- 1.16 1.357% * 0.1333% (0.32 0.02 0.02) = 0.003% HB2 ASP- 83 - HB2 LYS+ 33 14.99 +/- 2.31 2.202% * 0.0773% (0.19 0.02 0.02) = 0.003% HD3 ARG+ 74 - HB2 LYS+ 33 20.82 +/- 1.39 0.664% * 0.2370% (0.57 0.02 0.02) = 0.003% HB2 ASP- 54 - HB2 LYS+ 33 27.34 +/- 1.89 0.281% * 0.3505% (0.84 0.02 0.02) = 0.002% HB3 PHE 16 - HB2 LYS+ 33 21.49 +/- 2.09 0.618% * 0.0975% (0.23 0.02 0.02) = 0.001% Distance limit 5.10 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 = 0.577, support = 3.88, residual support = 108.6: HE2 LYS+ 33 - HB2 LYS+ 33 3.88 +/- 0.72 61.720% * 73.9834% (0.61 1.00 3.93 115.12) = 90.741% kept HE2 LYS+ 32 - HB2 LYS+ 33 6.17 +/- 0.86 21.545% * 18.0233% (0.15 1.00 4.01 53.62) = 7.717% kept T HG2 MET 26 - HB2 LYS+ 33 8.25 +/- 1.36 13.189% * 5.7696% (0.93 10.00 0.02 0.02) = 1.512% kept HB3 TYR 107 - HB2 LYS+ 33 31.98 +/- 9.27 1.300% * 0.5221% (0.84 1.00 0.02 0.02) = 0.013% HE3 LYS+ 58 - HB2 LYS+ 33 20.62 +/- 3.53 0.819% * 0.3766% (0.61 1.00 0.02 0.02) = 0.006% HB2 PHE 51 - HB2 LYS+ 33 20.06 +/- 1.52 0.496% * 0.5049% (0.82 1.00 0.02 0.02) = 0.005% HB3 PHE 91 - HB2 LYS+ 33 19.08 +/- 3.91 0.715% * 0.2393% (0.39 1.00 0.02 0.02) = 0.003% HB2 ASP- 55 - HB2 LYS+ 33 26.56 +/- 1.88 0.217% * 0.5808% (0.94 1.00 0.02 0.02) = 0.003% Distance limit 4.53 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 = 0.69, support = 4.13, residual support = 105.0: HE3 LYS+ 33 - HB3 LYS+ 33 3.34 +/- 0.97 40.015% * 60.0264% (0.79 4.31 115.12) = 74.201% kept HE2 LYS+ 33 - HB3 LYS+ 33 3.14 +/- 0.80 45.334% * 10.9587% (0.13 4.86 115.12) = 15.347% kept HB2 ASP- 30 - HB3 LYS+ 33 5.36 +/- 0.61 12.289% * 27.4817% (0.84 1.84 17.88) = 10.433% kept HB2 ASP- 63 - HB3 LYS+ 33 12.64 +/- 1.04 0.943% * 0.2991% (0.84 0.02 0.02) = 0.009% HB2 ASP- 70 - HB3 LYS+ 33 15.41 +/- 0.86 0.559% * 0.2991% (0.84 0.02 0.02) = 0.005% HD3 ARG+ 74 - HB3 LYS+ 33 20.36 +/- 1.36 0.261% * 0.3335% (0.94 0.02 0.02) = 0.003% HB3 PHE 16 - HB3 LYS+ 33 21.54 +/- 2.32 0.180% * 0.2671% (0.75 0.02 0.02) = 0.001% HB2 ASP- 54 - HB3 LYS+ 33 26.62 +/- 1.39 0.103% * 0.2893% (0.82 0.02 0.02) = 0.001% HE3 LYS+ 58 - HB3 LYS+ 33 19.72 +/- 3.28 0.316% * 0.0451% (0.13 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.753, support = 2.95, residual support = 53.5: HE2 LYS+ 32 - HB3 LYS+ 33 5.02 +/- 0.70 75.542% * 97.2742% (0.75 2.96 53.62) = 99.788% kept HD3 ARG+ 47 - HB3 LYS+ 33 13.66 +/- 2.30 12.976% * 0.8045% (0.92 0.02 0.02) = 0.142% kept HB2 TYR 100 - HB3 LYS+ 33 21.50 +/- 7.22 4.170% * 0.5960% (0.68 0.02 0.02) = 0.034% HB3 PHE 91 - HB3 LYS+ 33 18.45 +/- 4.16 3.479% * 0.3680% (0.42 0.02 0.02) = 0.017% HB2 ASP- 52 - HB3 LYS+ 33 20.35 +/- 1.14 1.282% * 0.8135% (0.93 0.02 0.02) = 0.014% HE2 LYS+ 58 - HB3 LYS+ 33 19.19 +/- 3.20 2.551% * 0.1437% (0.16 0.02 0.02) = 0.005% Distance limit 4.84 A violated in 0 structures by 0.34 A, kept. Peak 1715 (3.89, 1.90, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.94, support = 5.47, residual support = 115.1: O HA LYS+ 33 - HB3 LYS+ 33 2.73 +/- 0.21 80.371% * 99.1280% (0.94 10.0 5.47 115.12) = 99.983% kept HA VAL 38 - HB3 LYS+ 33 11.17 +/- 1.14 1.297% * 0.4906% (0.93 1.0 0.10 0.02) = 0.008% HB3 SER 27 - HB3 LYS+ 33 6.58 +/- 1.25 7.815% * 0.0522% (0.49 1.0 0.02 0.02) = 0.005% HB3 SER 45 - HB3 LYS+ 33 12.35 +/- 2.48 1.165% * 0.0641% (0.61 1.0 0.02 0.02) = 0.001% HA LEU 68 - HB3 LYS+ 33 12.36 +/- 1.22 1.005% * 0.0641% (0.61 1.0 0.02 0.02) = 0.001% QB SER 95 - HB3 LYS+ 33 16.70 +/- 6.25 2.049% * 0.0221% (0.21 1.0 0.02 0.02) = 0.001% HB3 SER 67 - HB3 LYS+ 33 13.81 +/- 1.69 0.778% * 0.0522% (0.49 1.0 0.02 0.02) = 0.001% HB THR 41 - HB3 LYS+ 33 10.69 +/- 1.70 1.624% * 0.0221% (0.21 1.0 0.02 0.02) = 0.000% HD3 PRO 23 - HB3 LYS+ 33 9.37 +/- 1.06 2.281% * 0.0153% (0.15 1.0 0.02 0.02) = 0.000% HA VAL 39 - HB3 LYS+ 33 12.50 +/- 1.39 1.055% * 0.0276% (0.26 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - HB3 LYS+ 33 34.41 +/-10.03 0.354% * 0.0444% (0.42 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - HB3 LYS+ 33 20.24 +/- 1.25 0.207% * 0.0174% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.94, support = 5.35, residual support = 115.1: O HA LYS+ 33 - HB2 LYS+ 33 2.83 +/- 0.18 79.509% * 99.3812% (0.94 10.0 1.00 5.36 115.12) = 99.982% kept T HD3 PRO 23 - HB2 LYS+ 33 9.31 +/- 1.31 3.931% * 0.1533% (0.15 1.0 10.00 0.02 0.02) = 0.008% HB3 SER 27 - HB2 LYS+ 33 7.32 +/- 1.03 6.342% * 0.0523% (0.49 1.0 1.00 0.02 0.02) = 0.004% HA VAL 38 - HB2 LYS+ 33 10.43 +/- 1.30 1.781% * 0.0985% (0.93 1.0 1.00 0.02 0.02) = 0.002% HB3 SER 45 - HB2 LYS+ 33 12.90 +/- 2.09 1.044% * 0.0643% (0.61 1.0 1.00 0.02 0.02) = 0.001% HA LEU 68 - HB2 LYS+ 33 13.06 +/- 1.14 0.919% * 0.0643% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB THR 41 - HB2 LYS+ 33 10.11 +/- 1.71 2.153% * 0.0221% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB3 SER 67 - HB2 LYS+ 33 14.46 +/- 1.82 0.799% * 0.0523% (0.49 1.0 1.00 0.02 0.02) = 0.001% HA VAL 39 - HB2 LYS+ 33 12.11 +/- 1.27 1.396% * 0.0276% (0.26 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HB2 LYS+ 33 17.02 +/- 6.12 1.520% * 0.0221% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HB2 LYS+ 33 34.52 +/- 9.86 0.362% * 0.0446% (0.42 1.0 1.00 0.02 0.02) = 0.000% HA2 GLY 76 - HB2 LYS+ 33 20.36 +/- 1.54 0.244% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 5.8, residual support = 115.0: O HA LYS+ 33 - QG LYS+ 33 2.33 +/- 0.40 83.484% * 97.7739% (0.68 10.0 5.81 115.12) = 99.907% kept HA VAL 38 - QG LYS+ 33 9.50 +/- 1.39 3.605% * 1.8846% (0.73 1.0 0.36 0.02) = 0.083% HB3 SER 27 - QG LYS+ 33 7.42 +/- 1.03 4.957% * 0.1015% (0.70 1.0 0.02 0.02) = 0.006% HD3 PRO 23 - QG LYS+ 33 9.68 +/- 1.60 3.682% * 0.0481% (0.33 1.0 0.02 0.02) = 0.002% HB3 SER 45 - QG LYS+ 33 10.61 +/- 2.34 1.389% * 0.0361% (0.25 1.0 0.02 0.02) = 0.001% HA LEU 68 - QG LYS+ 33 12.72 +/- 1.38 1.074% * 0.0361% (0.25 1.0 0.02 0.02) = 0.000% HB3 SER 67 - QG LYS+ 33 13.93 +/- 1.25 0.540% * 0.0261% (0.18 1.0 0.02 0.02) = 0.000% HA2 GLY 76 - QG LYS+ 33 19.21 +/- 1.78 0.250% * 0.0525% (0.36 1.0 0.02 0.02) = 0.000% QA GLY 86 - QG LYS+ 33 13.33 +/- 1.96 0.542% * 0.0205% (0.14 1.0 0.02 0.02) = 0.000% HA1 GLY 108 - QG LYS+ 33 30.49 +/- 9.18 0.477% * 0.0205% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.704, support = 2.47, residual support = 17.8: HA ASP- 30 - QG LYS+ 33 3.95 +/- 0.72 74.055% * 96.1174% (0.70 2.48 17.88) = 99.726% kept HA ARG+ 110 - QG LYS+ 33 34.53 +/-10.73 16.561% * 0.8924% (0.81 0.02 0.02) = 0.207% kept HA VAL 4 - QG LYS+ 33 14.06 +/- 2.05 3.641% * 0.6495% (0.59 0.02 0.02) = 0.033% HA ASP- 70 - QG LYS+ 33 17.12 +/- 0.79 0.997% * 0.7162% (0.65 0.02 0.02) = 0.010% HA LYS+ 58 - QG LYS+ 33 19.17 +/- 1.42 0.770% * 0.8767% (0.80 0.02 0.02) = 0.009% HB2 SER 67 - QG LYS+ 33 13.84 +/- 1.16 2.202% * 0.2761% (0.25 0.02 0.02) = 0.009% HA1 GLY 59 - QG LYS+ 33 16.60 +/- 1.77 1.284% * 0.2230% (0.20 0.02 0.02) = 0.004% HA GLN 56 - QG LYS+ 33 21.69 +/- 1.11 0.490% * 0.2487% (0.23 0.02 0.02) = 0.002% Distance limit 4.18 A violated in 0 structures by 0.06 A, kept. Peak 1719 (4.38, 1.90, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.646, support = 3.29, residual support = 17.9: HA ASP- 30 - HB3 LYS+ 33 2.70 +/- 0.73 88.016% * 95.2045% (0.65 1.00 3.29 17.88) = 99.908% kept HA ARG+ 110 - HB3 LYS+ 33 39.02 +/-11.62 6.115% * 0.7771% (0.87 1.00 0.02 0.02) = 0.057% HA VAL 4 - HB3 LYS+ 33 14.33 +/- 1.37 1.509% * 0.7550% (0.84 1.00 0.02 0.02) = 0.014% HB2 SER 67 - HB3 LYS+ 33 13.70 +/- 1.39 1.202% * 0.4098% (0.46 1.00 0.02 0.02) = 0.006% HA ALA 65 - HB3 LYS+ 33 10.63 +/- 1.43 2.056% * 0.2099% (0.23 1.00 0.02 0.02) = 0.005% T HA GLN 56 - HB3 LYS+ 33 22.88 +/- 1.14 0.239% * 1.2989% (0.15 10.00 0.02 0.02) = 0.004% HA LYS+ 58 - HB3 LYS+ 33 19.77 +/- 1.68 0.363% * 0.8344% (0.93 1.00 0.02 0.02) = 0.004% HA ASP- 70 - HB3 LYS+ 33 17.28 +/- 0.62 0.500% * 0.5106% (0.57 1.00 0.02 0.02) = 0.003% Distance limit 3.38 A violated in 0 structures by 0.11 A, kept. Peak 1720 (4.38, 1.97, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.921, support = 2.48, residual support = 17.9: HA ASP- 30 - HB2 LYS+ 33 3.30 +/- 0.66 83.536% * 96.4179% (0.92 2.48 17.88) = 99.913% kept HA ARG+ 110 - HB2 LYS+ 33 39.09 +/-11.49 5.638% * 0.7658% (0.91 0.02 0.02) = 0.054% HB THR 42 - HB2 LYS+ 33 9.85 +/- 1.77 6.032% * 0.1390% (0.16 0.02 0.02) = 0.010% HA VAL 4 - HB2 LYS+ 33 14.29 +/- 1.63 1.452% * 0.4175% (0.49 0.02 0.02) = 0.008% HA ASP- 70 - HB2 LYS+ 33 18.13 +/- 0.89 0.607% * 0.7506% (0.89 0.02 0.02) = 0.006% HA LYS+ 58 - HB2 LYS+ 33 20.69 +/- 1.98 0.443% * 0.6883% (0.82 0.02 0.02) = 0.004% HA1 GLY 59 - HB2 LYS+ 33 17.93 +/- 2.31 0.790% * 0.3262% (0.39 0.02 0.02) = 0.003% HB2 SER 67 - HB2 LYS+ 33 14.26 +/- 1.60 1.213% * 0.1390% (0.16 0.02 0.02) = 0.002% HA GLN 56 - HB2 LYS+ 33 23.65 +/- 1.31 0.290% * 0.3558% (0.42 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 0.15 A, kept. Peak 1721 (4.22, 3.89, 58.69 ppm): 24 chemical-shift based assignments, quality = 0.506, support = 0.02, residual support = 3.34: HB THR 85 - HA LYS+ 33 12.07 +/- 1.60 6.231% * 8.9519% (0.82 0.02 0.02) = 16.915% kept HA LYS+ 99 - HA LYS+ 33 18.44 +/- 6.71 6.110% * 8.4306% (0.77 0.02 0.02) = 15.620% kept HA GLU- 101 - HA LYS+ 33 20.62 +/- 6.91 6.266% * 4.4454% (0.41 0.02 0.02) = 8.446% kept HA GLU- 3 - HA LEU 68 11.21 +/- 0.50 7.124% * 3.6693% (0.33 0.02 0.02) = 7.927% kept HA LYS+ 92 - HA LYS+ 33 18.25 +/- 4.68 2.836% * 8.4306% (0.77 0.02 0.02) = 7.250% kept HA MET 26 - HA LEU 68 7.14 +/- 0.59 25.803% * 0.9068% (0.08 0.02 46.84) = 7.096% kept HB THR 2 - HA LEU 68 14.71 +/- 0.85 3.095% * 4.2300% (0.39 0.02 0.02) = 3.970% kept HA MET 26 - HA LYS+ 33 11.34 +/- 1.12 7.200% * 1.8074% (0.16 0.02 0.02) = 3.946% kept HA GLU- 94 - HA LYS+ 33 18.01 +/- 6.25 6.460% * 1.8074% (0.16 0.02 0.02) = 3.541% kept HA GLU- 3 - HA LYS+ 33 19.35 +/- 1.53 1.437% * 7.3130% (0.67 0.02 0.02) = 3.186% kept HA THR 2 - HA LEU 68 12.46 +/- 1.17 5.346% * 1.8839% (0.17 0.02 0.02) = 3.054% kept HB THR 2 - HA LYS+ 33 21.70 +/- 2.35 1.104% * 8.4306% (0.77 0.02 0.02) = 2.824% kept HA1 GLY 76 - HA LEU 68 13.22 +/- 0.82 4.556% * 1.7198% (0.16 0.02 0.02) = 2.376% kept HA ALA 116 - HA LEU 68 58.47 +/-16.26 1.707% * 4.1096% (0.37 0.02 0.02) = 2.128% kept HA THR 2 - HA LYS+ 33 18.94 +/- 2.05 1.663% * 3.7546% (0.34 0.02 0.02) = 1.894% kept HA THR 85 - HA LYS+ 33 13.99 +/- 1.40 3.753% * 1.5994% (0.15 0.02 0.02) = 1.820% kept HA LYS+ 92 - HA LEU 68 21.73 +/- 4.33 1.274% * 4.2300% (0.39 0.02 0.02) = 1.634% kept HB THR 85 - HA LEU 68 20.19 +/- 1.21 1.188% * 4.4916% (0.41 0.02 0.02) = 1.618% kept HA LYS+ 99 - HA LEU 68 23.43 +/- 5.15 1.052% * 4.2300% (0.39 0.02 0.02) = 1.350% kept HA1 GLY 76 - HA LYS+ 33 20.99 +/- 1.21 1.056% * 3.4276% (0.31 0.02 0.02) = 1.098% kept HA GLU- 101 - HA LEU 68 25.15 +/- 6.14 1.149% * 2.2305% (0.20 0.02 0.02) = 0.777% kept HA ALA 116 - HA LYS+ 33 55.09 +/-14.17 0.261% * 8.1905% (0.75 0.02 0.02) = 0.649% kept HA GLU- 94 - HA LEU 68 20.93 +/- 5.93 2.304% * 0.9068% (0.08 0.02 0.02) = 0.634% kept HA THR 85 - HA LEU 68 21.15 +/- 1.19 1.023% * 0.8025% (0.07 0.02 0.02) = 0.249% kept Distance limit 4.35 A violated in 18 structures by 2.24 A, eliminated. Peak unassigned. Peak 1722 (7.67, 3.89, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.791, support = 6.7, residual support = 107.9: O HN LYS+ 33 - HA LYS+ 33 2.82 +/- 0.06 50.345% * 85.9610% (0.83 10.0 6.68 115.12) = 92.811% kept HN GLY 72 - HA LEU 68 3.87 +/- 0.76 24.101% * 11.8628% (0.30 1.0 7.56 12.96) = 6.131% kept HN VAL 73 - HA LEU 68 3.96 +/- 0.85 24.053% * 2.0466% (0.12 1.0 3.41 23.22) = 1.056% kept HN LYS+ 33 - HA LEU 68 10.96 +/- 1.20 0.963% * 0.0431% (0.42 1.0 0.02 0.02) = 0.001% HN GLY 72 - HA LYS+ 33 16.64 +/- 1.48 0.257% * 0.0626% (0.60 1.0 0.02 0.02) = 0.000% HN VAL 73 - HA LYS+ 33 16.20 +/- 1.47 0.281% * 0.0240% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.699, support = 2.52, residual support = 3.54: HN GLU- 36 - HA LYS+ 33 3.53 +/- 0.58 56.685% * 85.6388% (0.72 2.62 3.73) = 95.042% kept HN LEU 37 - HA LYS+ 33 4.80 +/- 1.38 31.241% * 5.5939% (0.16 0.75 0.02) = 3.421% kept HN SER 45 - HA LYS+ 33 7.54 +/- 2.22 9.542% * 8.1654% (0.44 0.41 0.02) = 1.525% kept HN GLU- 36 - HA LEU 68 13.87 +/- 1.03 1.184% * 0.3281% (0.36 0.02 0.02) = 0.008% HN SER 45 - HA LEU 68 16.85 +/- 1.06 0.617% * 0.1990% (0.22 0.02 0.02) = 0.002% HN LEU 37 - HA LEU 68 16.09 +/- 1.15 0.732% * 0.0748% (0.08 0.02 0.02) = 0.001% Distance limit 3.89 A violated in 0 structures by 0.07 A, kept. Peak 1724 (7.67, 1.90, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.844, support = 6.89, residual support = 115.1: O HN LYS+ 33 - HB3 LYS+ 33 2.26 +/- 0.31 99.640% * 99.8972% (0.84 10.0 6.89 115.12) = 100.000% kept HN GLY 72 - HB3 LYS+ 33 15.52 +/- 1.29 0.360% * 0.1028% (0.87 1.0 0.02 0.02) = 0.000% Distance limit 3.25 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 = 7.05, residual support = 115.1: O HN LYS+ 33 - HB2 LYS+ 33 3.07 +/- 0.39 98.521% * 99.8972% (0.89 10.0 7.05 115.12) = 99.999% kept HN VAL 73 - HB2 LYS+ 33 16.04 +/- 1.28 0.747% * 0.0514% (0.46 1.0 0.02 0.02) = 0.000% HN GLY 72 - HB2 LYS+ 33 16.33 +/- 1.23 0.732% * 0.0514% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.08 A, kept. Peak 1726 (7.67, 1.49, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.81, support = 7.41, residual support = 115.1: HN LYS+ 33 - QG LYS+ 33 3.66 +/- 0.52 97.181% * 99.7292% (0.81 7.41 115.12) = 99.996% kept HN GLY 72 - QG LYS+ 33 15.54 +/- 1.42 1.372% * 0.1958% (0.59 0.02 0.02) = 0.003% HN VAL 73 - QG LYS+ 33 15.30 +/- 1.41 1.447% * 0.0750% (0.23 0.02 0.02) = 0.001% Distance limit 3.57 A violated in 0 structures by 0.23 A, kept. Peak 1727 (7.77, 1.49, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.785, support = 1.62, residual support = 3.57: HN GLU- 36 - QG LYS+ 33 5.10 +/- 0.39 43.236% * 94.6583% (0.81 1.68 3.73) = 95.691% kept HN LEU 37 - QG LYS+ 33 5.60 +/- 1.14 37.446% * 4.4748% (0.30 0.21 0.02) = 3.918% kept HN SER 45 - QG LYS+ 33 7.81 +/- 2.15 19.318% * 0.8670% (0.62 0.02 0.02) = 0.392% kept Distance limit 4.20 A violated in 0 structures by 0.34 A, kept. Peak 1730 (7.72, 1.62, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.649, support = 8.62, residual support = 165.6: HN LYS+ 34 - HD3 LYS+ 34 4.19 +/- 0.88 53.622% * 56.0490% (0.64 9.54 234.36) = 66.712% kept HN LYS+ 34 - HD3 LYS+ 33 5.16 +/- 0.93 35.945% * 41.4722% (0.66 6.81 27.90) = 33.089% kept HN THR 42 - HD3 LYS+ 34 11.05 +/- 1.54 3.338% * 1.8118% (0.77 0.26 0.10) = 0.134% kept HN THR 42 - HD3 LYS+ 33 9.86 +/- 1.38 4.758% * 0.5937% (0.79 0.08 0.02) = 0.063% HN VAL 73 - HD3 LYS+ 34 14.69 +/- 1.11 1.288% * 0.0360% (0.20 0.02 0.02) = 0.001% HN VAL 73 - HD3 LYS+ 33 15.93 +/- 1.79 1.050% * 0.0373% (0.20 0.02 0.02) = 0.001% Distance limit 3.85 A violated in 0 structures by 0.20 A, kept. Peak 1731 (6.50, 1.62, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 5.25, residual support = 47.6: T QE TYR 22 - HD3 LYS+ 34 4.19 +/- 1.53 81.311% * 49.1112% (0.88 10.00 5.94 58.85) = 80.765% kept T QE TYR 22 - HD3 LYS+ 33 9.04 +/- 1.48 18.689% * 50.8888% (0.91 10.00 2.32 0.45) = 19.235% kept Distance limit 4.40 A violated in 3 structures by 0.50 A, kept. Peak 1732 (3.89, 1.62, 28.93 ppm): 20 chemical-shift based assignments, quality = 0.887, support = 4.75, residual support = 96.4: HA LYS+ 33 - HD3 LYS+ 33 3.64 +/- 0.86 39.270% * 50.7306% (0.90 4.96 115.12) = 79.083% kept HA LYS+ 33 - HD3 LYS+ 34 6.65 +/- 1.22 11.536% * 41.9517% (0.87 4.25 27.90) = 19.210% kept HA VAL 38 - HD3 LYS+ 34 8.26 +/- 2.28 9.019% * 3.0066% (0.84 0.32 0.38) = 1.076% kept HB THR 41 - HD3 LYS+ 34 11.07 +/- 2.31 6.556% * 1.0424% (0.27 0.34 0.02) = 0.271% kept HB3 SER 27 - HD3 LYS+ 33 7.09 +/- 1.76 10.263% * 0.4554% (0.38 0.11 0.02) = 0.186% kept HA VAL 38 - HD3 LYS+ 33 12.00 +/- 1.44 1.669% * 0.9852% (0.87 0.10 0.02) = 0.065% HB THR 41 - HD3 LYS+ 33 10.87 +/- 1.62 2.168% * 0.3416% (0.28 0.11 0.02) = 0.029% HB3 SER 27 - HD3 LYS+ 34 9.40 +/- 2.07 4.649% * 0.0827% (0.36 0.02 0.02) = 0.015% HB3 SER 45 - HD3 LYS+ 33 11.81 +/- 2.96 1.462% * 0.1594% (0.70 0.02 0.02) = 0.009% QB SER 95 - HD3 LYS+ 33 16.60 +/- 6.40 3.141% * 0.0644% (0.28 0.02 0.02) = 0.008% HA LEU 68 - HD3 LYS+ 34 12.16 +/- 1.42 1.298% * 0.1538% (0.68 0.02 0.02) = 0.008% HA LEU 68 - HD3 LYS+ 33 12.96 +/- 2.00 1.247% * 0.1594% (0.70 0.02 0.02) = 0.008% HA VAL 39 - HD3 LYS+ 34 11.03 +/- 1.99 2.072% * 0.0755% (0.33 0.02 0.27) = 0.006% HB3 SER 67 - HD3 LYS+ 34 14.39 +/- 2.26 0.919% * 0.1302% (0.57 0.02 0.02) = 0.005% HA VAL 39 - HD3 LYS+ 33 12.96 +/- 1.45 1.387% * 0.0783% (0.34 0.02 0.02) = 0.004% HB3 SER 67 - HD3 LYS+ 33 14.38 +/- 1.72 0.791% * 0.1349% (0.59 0.02 0.02) = 0.004% HB3 SER 45 - HD3 LYS+ 34 15.48 +/- 1.25 0.633% * 0.1538% (0.68 0.02 0.02) = 0.004% HA1 GLY 108 - HD3 LYS+ 33 34.26 +/-10.55 0.682% * 0.1181% (0.52 0.02 0.02) = 0.003% QB SER 95 - HD3 LYS+ 34 17.86 +/- 6.20 1.073% * 0.0621% (0.27 0.02 0.02) = 0.003% HA1 GLY 108 - HD3 LYS+ 34 35.53 +/-10.02 0.166% * 0.1139% (0.50 0.02 0.02) = 0.001% Distance limit 3.74 A violated in 0 structures by 0.10 A, kept. Peak 1733 (4.12, 1.62, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.89, support = 7.38, residual support = 183.3: T HA LYS+ 34 - HD3 LYS+ 34 3.40 +/- 0.99 73.664% * 49.0012% (0.88 10.00 8.00 234.36) = 75.253% kept T HA LYS+ 34 - HD3 LYS+ 33 6.53 +/- 1.11 23.377% * 50.7748% (0.91 10.00 5.48 27.90) = 24.746% kept HA1 GLY 72 - HD3 LYS+ 34 16.63 +/- 1.54 0.938% * 0.0202% (0.36 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HD3 LYS+ 33 17.28 +/- 2.62 0.781% * 0.0209% (0.38 1.00 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 33 29.40 +/- 9.14 0.591% * 0.0174% (0.31 1.00 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 34 30.72 +/- 8.72 0.309% * 0.0168% (0.30 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 33 52.37 +/-14.39 0.139% * 0.0127% (0.23 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 33 63.41 +/-15.35 0.038% * 0.0456% (0.82 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 34 64.98 +/-14.85 0.033% * 0.0440% (0.79 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 34 53.96 +/-13.64 0.065% * 0.0122% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 33 66.24 +/-16.00 0.035% * 0.0174% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 34 67.77 +/-15.51 0.032% * 0.0168% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.26 A, kept. Peak 1734 (4.12, 1.49, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.81, support = 5.84, residual support = 27.9: HA LYS+ 34 - QG LYS+ 33 4.84 +/- 0.80 92.724% * 99.2372% (0.81 5.84 27.90) = 99.990% kept HA1 GLY 72 - QG LYS+ 33 16.57 +/- 2.15 3.235% * 0.1400% (0.33 0.02 0.02) = 0.005% HA THR 106 - QG LYS+ 33 26.15 +/- 8.14 3.149% * 0.1162% (0.28 0.02 0.02) = 0.004% HA LYS+ 119 - QG LYS+ 33 56.32 +/-13.51 0.207% * 0.3055% (0.73 0.02 0.02) = 0.001% HA ARG+ 115 - QG LYS+ 33 46.55 +/-12.57 0.491% * 0.0849% (0.20 0.02 0.02) = 0.000% HA LYS+ 120 - QG LYS+ 33 58.84 +/-14.14 0.195% * 0.1162% (0.28 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.36 A, kept. Peak 1736 (3.89, 1.72, 28.93 ppm): 20 chemical-shift based assignments, quality = 0.783, support = 4.51, residual support = 97.9: HA LYS+ 33 - HD2 LYS+ 33 3.88 +/- 0.84 35.191% * 53.7841% (0.90 1.00 4.96 115.12) = 83.284% kept T HA VAL 38 - HD2 LYS+ 34 7.53 +/- 2.10 9.532% * 17.1183% (0.17 10.00 0.83 0.38) = 7.180% kept HA LYS+ 33 - HD2 LYS+ 34 6.03 +/- 1.40 17.247% * 9.3516% (0.18 1.00 4.36 27.90) = 7.097% kept T HB THR 41 - HD2 LYS+ 34 10.27 +/- 2.25 8.770% * 2.3493% (0.06 10.00 0.35 0.02) = 0.907% kept T HA VAL 38 - HD2 LYS+ 33 12.08 +/- 1.65 1.948% * 10.4440% (0.87 10.00 0.10 0.02) = 0.895% kept T HB THR 41 - HD2 LYS+ 33 10.44 +/- 1.40 2.169% * 3.6210% (0.28 10.00 0.11 0.02) = 0.346% kept T HB3 SER 45 - HD2 LYS+ 33 11.42 +/- 3.17 2.079% * 1.6896% (0.70 10.00 0.02 0.02) = 0.155% kept HA VAL 39 - HD2 LYS+ 34 10.19 +/- 1.98 3.010% * 0.5106% (0.07 1.00 0.62 0.27) = 0.068% HB3 SER 27 - HD2 LYS+ 33 8.24 +/- 1.36 6.567% * 0.0909% (0.38 1.00 0.02 0.02) = 0.026% T HB3 SER 45 - HD2 LYS+ 34 14.76 +/- 1.21 0.716% * 0.3344% (0.14 10.00 0.02 0.02) = 0.011% QB SER 95 - HD2 LYS+ 33 16.79 +/- 6.47 3.445% * 0.0682% (0.28 1.00 0.02 0.02) = 0.010% HA LEU 68 - HD2 LYS+ 33 14.26 +/- 1.82 0.961% * 0.1690% (0.70 1.00 0.02 0.02) = 0.007% HA VAL 39 - HD2 LYS+ 33 12.90 +/- 1.32 1.161% * 0.0830% (0.34 1.00 0.02 0.02) = 0.004% HB3 SER 67 - HD2 LYS+ 33 15.56 +/- 1.76 0.660% * 0.1430% (0.59 1.00 0.02 0.02) = 0.004% HB3 SER 27 - HD2 LYS+ 34 9.69 +/- 1.77 3.257% * 0.0180% (0.07 1.00 0.02 0.02) = 0.003% HA LEU 68 - HD2 LYS+ 34 12.49 +/- 1.41 1.174% * 0.0334% (0.14 1.00 0.02 0.02) = 0.002% HA1 GLY 108 - HD2 LYS+ 33 34.04 +/-10.69 0.178% * 0.1252% (0.52 1.00 0.02 0.02) = 0.001% HB3 SER 67 - HD2 LYS+ 34 14.87 +/- 1.87 0.678% * 0.0283% (0.12 1.00 0.02 0.02) = 0.001% QB SER 95 - HD2 LYS+ 34 17.44 +/- 5.90 1.174% * 0.0135% (0.06 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - HD2 LYS+ 34 35.24 +/- 9.91 0.084% * 0.0248% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.18 A, kept. Peak 1737 (7.67, 1.72, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.84, support = 6.58, residual support = 106.4: HN LYS+ 33 - HD2 LYS+ 33 4.69 +/- 0.71 54.302% * 86.6650% (0.91 6.74 115.12) = 90.019% kept HN LYS+ 33 - HD2 LYS+ 34 5.76 +/- 1.47 40.029% * 13.0251% (0.18 5.12 27.90) = 9.973% kept HN GLY 72 - HD2 LYS+ 33 17.30 +/- 1.76 1.224% * 0.1870% (0.66 0.02 0.02) = 0.004% HN VAL 73 - HD2 LYS+ 33 17.19 +/- 1.72 1.212% * 0.0716% (0.25 0.02 0.02) = 0.002% HN GLY 72 - HD2 LYS+ 34 15.83 +/- 1.14 1.501% * 0.0370% (0.13 0.02 0.02) = 0.001% HN VAL 73 - HD2 LYS+ 34 14.95 +/- 1.01 1.732% * 0.0142% (0.05 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.13 A, kept. Peak 1738 (7.77, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.771, support = 4.37, residual support = 11.3: HN GLU- 36 - HA LYS+ 34 4.00 +/- 0.55 51.965% * 95.3977% (0.79 4.51 11.70) = 96.156% kept HN LEU 37 - HA LYS+ 34 4.33 +/- 0.74 45.448% * 4.3458% (0.18 0.90 0.02) = 3.831% kept HN SER 45 - HA LYS+ 34 10.81 +/- 0.69 2.586% * 0.2564% (0.48 0.02 0.02) = 0.013% Distance limit 3.40 A violated in 0 structures by 0.25 A, kept. Peak 1739 (7.72, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.592, support = 10.5, residual support = 234.2: O HN LYS+ 34 - HA LYS+ 34 2.88 +/- 0.05 96.070% * 97.4557% (0.59 10.0 10.51 234.36) = 99.911% kept HN THR 42 - HA LYS+ 34 9.20 +/- 0.97 3.339% * 2.5024% (0.85 1.0 0.36 0.10) = 0.089% HN VAL 73 - HA LYS+ 34 15.93 +/- 0.98 0.591% * 0.0419% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.906, support = 9.92, residual support = 97.0: O HN LEU 35 - HA LYS+ 34 3.52 +/- 0.08 84.977% * 93.9960% (0.91 10.0 9.96 97.45) = 99.513% kept HN ASP- 30 - HA LYS+ 34 8.30 +/- 0.54 6.795% * 5.7211% (0.66 1.0 1.66 5.21) = 0.484% kept HN ASP- 44 - HA LYS+ 34 9.01 +/- 1.06 6.066% * 0.0188% (0.18 1.0 0.02 0.02) = 0.001% HN PHE 91 - HA LYS+ 34 20.26 +/- 2.74 0.589% * 0.0948% (0.92 1.0 0.02 0.02) = 0.001% HN LYS+ 92 - HA LYS+ 34 20.31 +/- 4.57 1.063% * 0.0462% (0.45 1.0 0.02 0.02) = 0.001% HN VAL 114 - HA LYS+ 34 49.56 +/-13.54 0.233% * 0.0875% (0.85 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA LYS+ 34 23.96 +/- 1.56 0.278% * 0.0356% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 4.23 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 = 7.93, residual support = 234.4: O T HB2 LYS+ 34 - HA LYS+ 34 2.50 +/- 0.24 98.838% * 99.9523% (0.91 10.0 10.00 7.93 234.36) = 100.000% kept HB2 LEU 28 - HA LYS+ 34 11.93 +/- 0.61 1.038% * 0.0279% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 56 - HA LYS+ 34 24.43 +/- 1.73 0.124% * 0.0198% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.913, support = 7.56, residual support = 234.3: O T HB3 LYS+ 34 - HA LYS+ 34 2.86 +/- 0.19 82.124% * 98.9827% (0.91 10.0 10.00 7.56 234.36) = 99.981% kept T QG MET 96 - HA LYS+ 34 18.48 +/- 6.53 1.525% * 0.2474% (0.23 1.0 10.00 0.02 0.02) = 0.005% HG3 MET 46 - HA LYS+ 34 10.42 +/- 1.64 2.261% * 0.0990% (0.91 1.0 1.00 0.02 0.02) = 0.003% HB ILE 9 - HA LYS+ 34 11.46 +/- 2.49 2.301% * 0.0938% (0.87 1.0 1.00 0.02 0.02) = 0.003% HB3 MET 26 - HA LYS+ 34 8.95 +/- 1.34 3.114% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.002% QG MET 102 - HA LYS+ 34 21.25 +/- 7.32 1.827% * 0.0861% (0.79 1.0 1.00 0.02 0.02) = 0.002% QB MET 18 - HA LYS+ 34 10.84 +/- 1.64 2.188% * 0.0445% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB ILE 79 - HA LYS+ 34 11.76 +/- 1.17 1.406% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 19 - HA LYS+ 34 13.89 +/- 1.19 0.843% * 0.0720% (0.66 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - HA LYS+ 34 16.49 +/- 1.96 0.539% * 0.0916% (0.85 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - HA LYS+ 34 18.29 +/- 6.53 0.809% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.001% HB VAL 97 - HA LYS+ 34 20.02 +/- 6.61 0.606% * 0.0306% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA LYS+ 34 18.31 +/- 1.73 0.370% * 0.0196% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HA LYS+ 34 50.81 +/-13.46 0.086% * 0.0522% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.864, support = 8.08, residual support = 223.5: O HG2 LYS+ 34 - HA LYS+ 34 3.69 +/- 0.39 36.833% * 61.8691% (0.88 10.0 8.33 234.36) = 64.930% kept HD3 LYS+ 34 - HA LYS+ 34 3.40 +/- 0.99 44.177% * 23.6814% (0.85 1.0 8.00 234.36) = 29.808% kept HD3 LYS+ 33 - HA LYS+ 34 6.53 +/- 1.11 13.124% * 14.0561% (0.73 1.0 5.48 27.90) = 5.256% kept HB2 ARG+ 47 - HA LYS+ 34 14.25 +/- 1.81 0.874% * 0.0640% (0.91 1.0 0.02 0.02) = 0.002% QD LYS+ 92 - HA LYS+ 34 18.88 +/- 4.67 0.710% * 0.0606% (0.87 1.0 0.02 0.02) = 0.001% HB2 LEU 7 - HA LYS+ 34 11.85 +/- 0.89 1.136% * 0.0363% (0.52 1.0 0.02 0.02) = 0.001% HB VAL 73 - HA LYS+ 34 13.74 +/- 1.12 0.687% * 0.0490% (0.70 1.0 0.02 0.02) = 0.001% HG LEU 7 - HA LYS+ 34 13.30 +/- 0.77 0.812% * 0.0241% (0.34 1.0 0.02 0.02) = 0.001% QD LYS+ 99 - HA LYS+ 34 18.28 +/- 6.66 1.232% * 0.0143% (0.20 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA LYS+ 34 18.58 +/- 1.93 0.321% * 0.0127% (0.18 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HA LYS+ 34 58.88 +/-13.18 0.023% * 0.0535% (0.76 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HA LYS+ 34 62.46 +/-13.94 0.021% * 0.0592% (0.85 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HA LYS+ 34 54.65 +/-13.93 0.050% * 0.0198% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.20 A, kept. Peak 1744 (1.75, 4.12, 58.69 ppm): 9 chemical-shift based assignments, quality = 0.9, support = 7.21, residual support = 228.4: T HD2 LYS+ 34 - HA LYS+ 34 2.90 +/- 0.83 49.763% * 81.9746% (0.92 10.00 7.31 234.36) = 97.222% kept T HD2 LYS+ 33 - HA LYS+ 34 7.09 +/- 1.04 5.132% * 16.2227% (0.18 10.00 5.42 27.90) = 1.984% kept HB2 LEU 37 - HA LYS+ 34 4.89 +/- 1.53 23.021% * 1.2841% (0.87 1.00 0.33 0.02) = 0.705% kept HG LEU 37 - HA LYS+ 34 5.32 +/- 1.50 16.119% * 0.2094% (0.14 1.00 0.33 0.02) = 0.080% QB LYS+ 109 - HA LYS+ 34 32.69 +/-10.70 3.105% * 0.0711% (0.79 1.00 0.02 0.02) = 0.005% QD1 LEU 71 - HA LYS+ 34 11.39 +/- 1.77 1.259% * 0.0685% (0.76 1.00 0.02 0.02) = 0.002% HB3 LEU 71 - HA LYS+ 34 15.24 +/- 1.58 0.445% * 0.0818% (0.91 1.00 0.02 0.02) = 0.001% QB ARG+ 78 - HA LYS+ 34 15.83 +/- 1.03 0.385% * 0.0735% (0.82 1.00 0.02 0.02) = 0.001% HB2 LEU 61 - HA LYS+ 34 14.40 +/- 2.81 0.770% * 0.0144% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.08 A, kept. Peak 1745 (3.04, 1.63, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.395, support = 5.91, residual support = 234.4: O HE2 LYS+ 34 - HG2 LYS+ 34 3.09 +/- 0.60 96.975% * 99.6785% (0.39 10.0 5.91 234.36) = 99.998% kept HE2 LYS+ 58 - HG2 LYS+ 34 18.26 +/- 3.97 0.877% * 0.0686% (0.27 1.0 0.02 0.02) = 0.001% HD2 ARG+ 47 - HG2 LYS+ 34 15.78 +/- 2.51 1.337% * 0.0440% (0.17 1.0 0.02 0.02) = 0.001% HB2 TYR 107 - HG2 LYS+ 34 32.86 +/- 9.11 0.159% * 0.1699% (0.67 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HG2 LYS+ 34 20.30 +/- 3.61 0.653% * 0.0389% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.24 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 = 8.33, residual support = 234.4: O T HA LYS+ 34 - HG2 LYS+ 34 3.69 +/- 0.39 96.988% * 99.7791% (0.86 10.0 10.00 8.33 234.36) = 99.999% kept HA1 GLY 72 - HG2 LYS+ 34 15.62 +/- 1.80 2.193% * 0.0283% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA THR 106 - HG2 LYS+ 34 31.08 +/- 8.93 0.421% * 0.0495% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HG2 LYS+ 34 65.21 +/-15.43 0.113% * 0.0778% (0.67 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HG2 LYS+ 34 68.00 +/-16.16 0.114% * 0.0495% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HG2 LYS+ 34 54.25 +/-14.07 0.171% * 0.0157% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.10 A, kept. Peak 1747 (3.05, 1.57, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.605, support = 5.5, residual support = 234.3: O HE2 LYS+ 34 - HG3 LYS+ 34 3.52 +/- 0.45 92.602% * 99.0225% (0.60 10.0 1.00 5.50 234.36) = 99.977% kept T HD2 ARG+ 47 - HG3 LYS+ 34 15.37 +/- 2.92 2.938% * 0.5410% (0.33 1.0 10.00 0.02 0.02) = 0.017% T HE2 LYS+ 58 - HG3 LYS+ 34 18.41 +/- 4.24 1.679% * 0.2224% (0.14 1.0 10.00 0.02 0.02) = 0.004% HB2 TYR 107 - HG3 LYS+ 34 32.60 +/- 8.89 0.374% * 0.1364% (0.83 1.0 1.00 0.02 0.02) = 0.001% HB2 PHE 91 - HG3 LYS+ 34 19.96 +/- 3.71 0.956% * 0.0492% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB2 ASN 12 - HG3 LYS+ 34 16.03 +/- 2.64 1.451% * 0.0285% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.40 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 = 7.71, residual support = 234.4: O HA LYS+ 34 - HG3 LYS+ 34 3.26 +/- 0.60 97.665% * 99.7791% (0.86 10.0 7.71 234.36) = 99.999% kept HA1 GLY 72 - HG3 LYS+ 34 15.93 +/- 2.19 1.785% * 0.0283% (0.24 1.0 0.02 0.02) = 0.001% HA THR 106 - HG3 LYS+ 34 30.85 +/- 8.66 0.276% * 0.0495% (0.43 1.0 0.02 0.02) = 0.000% HA LYS+ 119 - HG3 LYS+ 34 64.94 +/-15.17 0.077% * 0.0778% (0.67 1.0 0.02 0.02) = 0.000% HA LYS+ 120 - HG3 LYS+ 34 67.74 +/-15.88 0.076% * 0.0495% (0.43 1.0 0.02 0.02) = 0.000% HA ARG+ 115 - HG3 LYS+ 34 53.95 +/-13.92 0.122% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.01 A, kept. Peak 1749 (2.12, 1.63, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.878, support = 5.6, residual support = 234.4: O HB2 LYS+ 34 - HG2 LYS+ 34 2.57 +/- 0.22 98.408% * 99.9523% (0.88 10.0 5.60 234.36) = 100.000% kept HB2 LEU 28 - HG2 LYS+ 34 11.06 +/- 0.80 1.418% * 0.0279% (0.24 1.0 0.02 0.02) = 0.000% HG3 GLN 56 - HG2 LYS+ 34 22.83 +/- 2.28 0.174% * 0.0198% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.462, support = 5.17, residual support = 232.1: O HB3 LYS+ 34 - HG2 LYS+ 34 2.50 +/- 0.18 75.208% * 86.7558% (0.46 10.0 5.18 234.36) = 98.897% kept HB2 LYS+ 33 - HG2 LYS+ 34 6.28 +/- 0.81 5.742% * 12.3623% (0.33 1.0 4.00 27.90) = 1.076% kept HB3 MET 26 - HG2 LYS+ 34 6.47 +/- 1.42 6.361% * 0.1616% (0.86 1.0 0.02 0.02) = 0.016% HG3 PRO 23 - HG2 LYS+ 34 6.32 +/- 1.16 6.063% * 0.0326% (0.17 1.0 0.02 0.02) = 0.003% HB ILE 9 - HG2 LYS+ 34 11.04 +/- 2.29 1.332% * 0.1133% (0.60 1.0 0.02 0.02) = 0.002% HB2 GLU- 19 - HG2 LYS+ 34 12.28 +/- 1.00 0.726% * 0.1522% (0.81 1.0 0.02 0.02) = 0.002% QG MET 102 - HG2 LYS+ 34 21.96 +/- 7.41 0.631% * 0.1320% (0.70 1.0 0.02 0.02) = 0.001% HG3 MET 46 - HG2 LYS+ 34 11.59 +/- 2.11 1.049% * 0.0739% (0.39 1.0 0.02 0.02) = 0.001% HB3 GLU- 36 - HG2 LYS+ 34 9.18 +/- 1.06 2.261% * 0.0326% (0.17 1.0 0.02 11.70) = 0.001% HG2 PRO 17 - HG2 LYS+ 34 17.55 +/- 1.52 0.246% * 0.1377% (0.74 1.0 0.02 0.02) = 0.001% HG3 GLU- 60 - HG2 LYS+ 34 16.06 +/- 2.10 0.381% * 0.0458% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.461, support = 4.8, residual support = 231.5: O HB3 LYS+ 34 - HG3 LYS+ 34 2.69 +/- 0.26 71.389% * 87.4597% (0.46 10.0 1.00 4.82 234.36) = 98.639% kept HB2 LYS+ 33 - HG3 LYS+ 34 6.07 +/- 0.83 8.067% * 10.4016% (0.33 1.0 1.00 3.33 27.90) = 1.326% kept HB3 MET 26 - HG3 LYS+ 34 6.98 +/- 1.80 6.243% * 0.1629% (0.86 1.0 1.00 0.02 0.02) = 0.016% T HG2 PRO 17 - HG3 LYS+ 34 17.33 +/- 1.88 0.294% * 1.3885% (0.74 1.0 10.00 0.02 0.02) = 0.006% HB ILE 9 - HG3 LYS+ 34 10.78 +/- 2.80 1.773% * 0.1142% (0.60 1.0 1.00 0.02 0.02) = 0.003% HG3 PRO 23 - HG3 LYS+ 34 7.13 +/- 1.31 5.747% * 0.0329% (0.17 1.0 1.00 0.02 0.02) = 0.003% HB2 GLU- 19 - HG3 LYS+ 34 12.47 +/- 1.28 0.864% * 0.1535% (0.81 1.0 1.00 0.02 0.02) = 0.002% HB3 GLU- 36 - HG3 LYS+ 34 8.45 +/- 1.00 3.134% * 0.0329% (0.17 1.0 1.00 0.02 11.70) = 0.002% HG3 MET 46 - HG3 LYS+ 34 11.11 +/- 2.31 1.373% * 0.0745% (0.39 1.0 1.00 0.02 0.02) = 0.002% QG MET 102 - HG3 LYS+ 34 21.75 +/- 7.00 0.586% * 0.1331% (0.70 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - HG3 LYS+ 34 15.87 +/- 2.49 0.530% * 0.0462% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.71 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 = 4.91, residual support = 234.4: O HB2 LYS+ 34 - HG3 LYS+ 34 2.71 +/- 0.32 100.000% *100.0000% (0.79 10.0 4.91 234.36) = 100.000% kept Distance limit 3.84 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 = 7.93, residual support = 234.4: O T HA LYS+ 34 - HB2 LYS+ 34 2.50 +/- 0.24 99.228% * 99.7789% (0.96 10.0 10.00 7.93 234.36) = 100.000% kept HA1 GLY 72 - HB2 LYS+ 34 16.48 +/- 1.83 0.439% * 0.0374% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - HB2 LYS+ 34 30.93 +/- 8.91 0.240% * 0.0374% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HB2 LYS+ 34 65.02 +/-15.46 0.022% * 0.0866% (0.84 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB2 LYS+ 34 54.08 +/-14.10 0.050% * 0.0222% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 LYS+ 34 67.80 +/-16.22 0.021% * 0.0374% (0.36 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.58 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 = 7.56, residual support = 234.4: O T HA LYS+ 34 - HB3 LYS+ 34 2.86 +/- 0.19 95.131% * 99.6856% (0.91 10.0 10.00 7.56 234.36) = 99.998% kept T HA LYS+ 34 - QG MET 96 18.48 +/- 6.53 1.770% * 0.0520% (0.05 1.0 10.00 0.02 0.02) = 0.001% HA1 GLY 72 - HB3 LYS+ 34 15.37 +/- 1.93 0.826% * 0.0597% (0.55 1.0 1.00 0.02 0.02) = 0.001% HA THR 106 - HB3 LYS+ 34 30.72 +/- 8.80 0.266% * 0.0235% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HB3 LYS+ 34 64.91 +/-15.26 0.029% * 0.1033% (0.95 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HB3 LYS+ 34 53.94 +/-13.98 0.057% * 0.0396% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - QG MET 96 20.87 +/- 5.85 0.556% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA THR 106 - QG MET 96 20.46 +/- 5.74 1.233% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 LYS+ 34 67.70 +/-16.01 0.029% * 0.0235% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - QG MET 96 53.05 +/- 9.87 0.025% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - QG MET 96 42.85 +/- 8.74 0.055% * 0.0021% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - QG MET 96 55.49 +/-10.75 0.023% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.882, support = 3.43, residual support = 114.7: O HE3 LYS+ 33 - HD2 LYS+ 33 2.74 +/- 0.22 74.743% * 94.7723% (0.88 10.0 3.44 115.12) = 99.603% kept HB2 ASP- 30 - HD2 LYS+ 33 7.38 +/- 1.20 6.354% * 2.5901% (0.66 1.0 0.73 17.88) = 0.231% kept HE3 LYS+ 33 - HD2 LYS+ 34 8.65 +/- 2.24 5.392% * 2.1254% (0.17 1.0 2.27 27.90) = 0.161% kept HB2 ASP- 30 - HD2 LYS+ 34 7.28 +/- 1.83 6.982% * 0.0141% (0.13 1.0 0.02 5.21) = 0.001% HB3 TYR 100 - HD2 LYS+ 33 20.56 +/- 8.68 3.078% * 0.0245% (0.23 1.0 0.02 0.02) = 0.001% HB2 ASP- 63 - HD2 LYS+ 33 13.52 +/- 1.67 0.731% * 0.0713% (0.66 1.0 0.02 0.02) = 0.001% HB2 ASP- 70 - HD2 LYS+ 33 17.00 +/- 1.25 0.348% * 0.0713% (0.66 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 LYS+ 33 22.42 +/- 2.46 0.161% * 0.0929% (0.87 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 LYS+ 33 22.54 +/- 2.23 0.153% * 0.0596% (0.56 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 LYS+ 33 28.24 +/- 1.84 0.072% * 0.0963% (0.90 1.0 0.02 0.02) = 0.000% HB2 ASP- 63 - HD2 LYS+ 34 15.71 +/- 1.40 0.442% * 0.0141% (0.13 1.0 0.02 0.02) = 0.000% HB2 ASP- 70 - HD2 LYS+ 34 16.77 +/- 1.42 0.354% * 0.0141% (0.13 1.0 0.02 0.02) = 0.000% HD3 ARG+ 74 - HD2 LYS+ 34 18.62 +/- 1.51 0.256% * 0.0184% (0.17 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HD2 LYS+ 34 18.24 +/- 2.43 0.311% * 0.0118% (0.11 1.0 0.02 0.02) = 0.000% HB3 TYR 100 - HD2 LYS+ 34 21.52 +/- 7.31 0.524% * 0.0048% (0.05 1.0 0.02 0.02) = 0.000% HB2 ASP- 54 - HD2 LYS+ 34 25.57 +/- 2.06 0.099% * 0.0190% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.842, support = 4.71, residual support = 233.5: O HE2 LYS+ 34 - HD2 LYS+ 34 2.64 +/- 0.27 82.278% * 97.0378% (0.85 10.0 4.72 234.36) = 99.576% kept HE2 LYS+ 34 - HD2 LYS+ 33 8.69 +/- 2.57 12.890% * 2.6278% (0.17 1.0 2.74 27.90) = 0.422% kept HD2 ARG+ 47 - HD2 LYS+ 34 15.24 +/- 2.42 0.614% * 0.0680% (0.59 1.0 0.02 0.02) = 0.001% HB2 ASN 12 - HD2 LYS+ 34 15.37 +/- 2.85 0.649% * 0.0432% (0.38 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HD2 LYS+ 34 19.37 +/- 4.08 0.362% * 0.0638% (0.56 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HD2 LYS+ 33 30.84 +/-10.02 0.988% * 0.0206% (0.18 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HD2 LYS+ 34 32.21 +/- 8.85 0.146% * 0.1042% (0.91 1.0 0.02 0.02) = 0.000% HD2 ARG+ 47 - HD2 LYS+ 33 13.87 +/- 2.32 1.085% * 0.0135% (0.12 1.0 0.02 0.02) = 0.000% HB2 ASN 12 - HD2 LYS+ 33 15.42 +/- 3.43 0.639% * 0.0086% (0.07 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HD2 LYS+ 33 18.64 +/- 4.12 0.348% * 0.0126% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.71 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 = 5.11, residual support = 230.7: O HE2 LYS+ 34 - HD3 LYS+ 34 2.77 +/- 0.24 84.101% * 86.5306% (0.90 10.0 5.15 234.36) = 98.248% kept HE2 LYS+ 34 - HD3 LYS+ 33 8.03 +/- 2.41 10.041% * 12.8800% (0.87 1.0 3.08 27.90) = 1.746% kept HD2 ARG+ 47 - HD3 LYS+ 33 13.48 +/- 2.34 1.863% * 0.0806% (0.84 1.0 0.02 0.02) = 0.002% HD2 ARG+ 47 - HD3 LYS+ 34 15.77 +/- 2.44 0.806% * 0.0835% (0.87 1.0 0.02 0.02) = 0.001% HB2 ASN 12 - HD3 LYS+ 33 15.43 +/- 3.53 0.889% * 0.0651% (0.68 1.0 0.02 0.02) = 0.001% HB2 TYR 107 - HD3 LYS+ 33 31.09 +/- 9.73 0.698% * 0.0651% (0.68 1.0 0.02 0.02) = 0.001% HB2 ASN 12 - HD3 LYS+ 34 16.07 +/- 2.86 0.599% * 0.0675% (0.70 1.0 0.02 0.02) = 0.001% HB2 PHE 91 - HD3 LYS+ 33 18.46 +/- 4.07 0.446% * 0.0786% (0.82 1.0 0.02 0.02) = 0.000% HB2 PHE 91 - HD3 LYS+ 34 20.00 +/- 4.08 0.404% * 0.0815% (0.85 1.0 0.02 0.02) = 0.000% HB2 TYR 107 - HD3 LYS+ 34 32.49 +/- 9.00 0.153% * 0.0675% (0.70 1.0 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.895, support = 7.25, residual support = 228.6: T HA LYS+ 34 - HD2 LYS+ 34 2.90 +/- 0.83 83.450% * 83.2949% (0.92 10.00 7.31 234.36) = 97.215% kept T HA LYS+ 34 - HD2 LYS+ 33 7.09 +/- 1.04 12.076% * 16.4840% (0.18 10.00 5.42 27.90) = 2.784% kept HA1 GLY 72 - HD2 LYS+ 34 16.88 +/- 1.83 1.058% * 0.0313% (0.34 1.00 0.02 0.02) = 0.000% HA THR 106 - HD2 LYS+ 34 30.43 +/- 8.59 0.350% * 0.0313% (0.34 1.00 0.02 0.02) = 0.000% HA THR 106 - HD2 LYS+ 33 29.12 +/- 9.57 1.697% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD2 LYS+ 34 64.78 +/-14.76 0.070% * 0.0723% (0.79 1.00 0.02 0.02) = 0.000% HA1 GLY 72 - HD2 LYS+ 33 18.47 +/- 2.51 0.715% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HD2 LYS+ 34 53.74 +/-13.54 0.126% * 0.0185% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD2 LYS+ 34 67.57 +/-15.42 0.068% * 0.0313% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD2 LYS+ 33 63.11 +/-15.26 0.070% * 0.0143% (0.16 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HD2 LYS+ 33 52.11 +/-14.30 0.255% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD2 LYS+ 33 65.94 +/-15.93 0.064% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.06 A, kept. Peak 1762 (4.12, 1.63, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.859, support = 7.41, residual support = 186.0: T HA LYS+ 34 - HD3 LYS+ 34 3.40 +/- 0.99 73.664% * 50.7618% (0.87 10.00 8.00 234.36) = 76.553% kept T HA LYS+ 34 - HD3 LYS+ 33 6.53 +/- 1.11 23.377% * 48.9886% (0.84 10.00 5.48 27.90) = 23.445% kept HA1 GLY 72 - HD3 LYS+ 34 16.63 +/- 1.54 0.938% * 0.0304% (0.52 1.00 0.02 0.02) = 0.001% HA1 GLY 72 - HD3 LYS+ 33 17.28 +/- 2.62 0.781% * 0.0293% (0.50 1.00 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 33 29.40 +/- 9.14 0.591% * 0.0115% (0.20 1.00 0.02 0.02) = 0.000% HA THR 106 - HD3 LYS+ 34 30.72 +/- 8.72 0.309% * 0.0119% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 33 52.37 +/-14.39 0.139% * 0.0194% (0.33 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 33 63.41 +/-15.35 0.038% * 0.0508% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 119 - HD3 LYS+ 34 64.98 +/-14.85 0.033% * 0.0526% (0.90 1.00 0.02 0.02) = 0.000% HA ARG+ 115 - HD3 LYS+ 34 53.96 +/-13.64 0.065% * 0.0201% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 33 66.24 +/-16.00 0.035% * 0.0115% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HD3 LYS+ 34 67.77 +/-15.51 0.032% * 0.0119% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.26 A, kept. Peak 1763 (7.72, 2.12, 32.16 ppm): 3 chemical-shift based assignments, quality = 0.737, support = 9.17, residual support = 234.4: O HN LYS+ 34 - HB2 LYS+ 34 3.35 +/- 0.35 95.649% * 99.8650% (0.74 10.0 9.17 234.36) = 99.996% kept HN THR 42 - HB2 LYS+ 34 11.03 +/- 1.09 3.044% * 0.1091% (0.81 1.0 0.02 0.10) = 0.003% HN VAL 73 - HB2 LYS+ 34 14.52 +/- 1.16 1.307% * 0.0259% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 1764 (8.05, 2.12, 32.16 ppm): 7 chemical-shift based assignments, quality = 0.924, support = 7.51, residual support = 96.2: HN LEU 35 - HB2 LYS+ 34 4.00 +/- 0.38 81.004% * 90.6098% (0.93 7.59 97.45) = 98.682% kept HN ASP- 30 - HB2 LYS+ 34 8.05 +/- 0.91 11.296% * 8.5926% (0.47 1.43 5.21) = 1.305% kept HN ASP- 44 - HB2 LYS+ 34 10.63 +/- 1.29 5.065% * 0.0929% (0.36 0.02 0.02) = 0.006% HN LYS+ 92 - HB2 LYS+ 34 20.85 +/- 4.12 1.226% * 0.1797% (0.70 0.02 0.02) = 0.003% HN PHE 91 - HB2 LYS+ 34 20.84 +/- 2.42 0.734% * 0.2285% (0.89 0.02 0.02) = 0.002% HN VAL 114 - HB2 LYS+ 34 50.24 +/-13.68 0.183% * 0.2475% (0.96 0.02 0.02) = 0.001% HN ASP- 54 - HB2 LYS+ 34 22.60 +/- 1.90 0.491% * 0.0490% (0.19 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.35 A, kept. Peak 1765 (7.72, 1.63, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 9.57, residual support = 234.0: HN LYS+ 34 - HG2 LYS+ 34 3.95 +/- 0.47 93.063% * 97.0893% (0.67 9.58 234.36) = 99.858% kept HN THR 42 - HG2 LYS+ 34 11.88 +/- 1.41 4.456% * 2.8583% (0.74 0.26 0.10) = 0.141% kept HN VAL 73 - HG2 LYS+ 34 13.59 +/- 0.88 2.481% * 0.0525% (0.17 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.21 A, kept. Peak 1766 (8.07, 1.63, 26.01 ppm): 7 chemical-shift based assignments, quality = 0.681, support = 7.2, residual support = 93.3: HN LEU 35 - HG2 LYS+ 34 4.70 +/- 0.95 70.265% * 86.3700% (0.67 7.50 97.45) = 95.485% kept HN ASP- 30 - HG2 LYS+ 34 7.76 +/- 0.98 22.265% * 12.8494% (0.86 0.87 5.21) = 4.501% kept HN PHE 91 - HG2 LYS+ 34 21.09 +/- 2.74 1.046% * 0.2519% (0.74 0.02 0.02) = 0.004% HN LEU 71 - HG2 LYS+ 34 13.86 +/- 0.98 3.346% * 0.0671% (0.20 0.02 0.02) = 0.004% HN ASP- 54 - HG2 LYS+ 34 21.94 +/- 1.92 0.885% * 0.2190% (0.64 0.02 0.02) = 0.003% HN LYS+ 92 - HG2 LYS+ 34 21.02 +/- 4.28 1.808% * 0.0597% (0.17 0.02 0.02) = 0.002% HN VAL 114 - HG2 LYS+ 34 50.39 +/-13.66 0.385% * 0.1829% (0.53 0.02 0.02) = 0.001% Distance limit 5.06 A violated in 0 structures by 0.12 A, kept. Peak 1767 (7.73, 1.57, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.812, support = 8.91, residual support = 234.1: HN LYS+ 34 - HG3 LYS+ 34 3.67 +/- 0.77 95.227% * 98.0121% (0.81 8.92 234.36) = 99.898% kept HN THR 42 - HG3 LYS+ 34 11.21 +/- 1.27 4.773% * 1.9879% (0.57 0.26 0.10) = 0.102% kept Distance limit 3.90 A violated in 0 structures by 0.20 A, kept. Peak 1768 (6.50, 1.57, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 6.05, residual support = 58.8: QE TYR 22 - HG3 LYS+ 34 3.69 +/- 1.19 100.000% *100.0000% (0.79 6.05 58.85) = 100.000% kept Distance limit 4.97 A violated in 0 structures by 0.05 A, kept. Peak 1769 (6.50, 1.63, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 6.05, residual support = 58.8: T QE TYR 22 - HG2 LYS+ 34 3.50 +/- 0.80 100.000% *100.0000% (0.79 10.00 6.05 58.85) = 100.000% kept Distance limit 4.84 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 = 7.81, residual support = 58.8: T QE TYR 22 - HB3 LYS+ 34 3.78 +/- 1.35 94.205% * 99.9479% (0.86 10.00 7.81 58.85) = 99.997% kept T QE TYR 22 - QG MET 96 16.57 +/- 4.70 5.795% * 0.0521% (0.05 10.00 0.02 0.02) = 0.003% Distance limit 5.04 A violated in 0 structures by 0.15 A, kept. Peak 1771 (7.73, 2.01, 32.16 ppm): 4 chemical-shift based assignments, quality = 0.89, support = 8.8, residual support = 234.4: O HN LYS+ 34 - HB3 LYS+ 34 2.32 +/- 0.22 96.870% * 99.9211% (0.89 10.0 8.80 234.36) = 99.999% kept HN THR 42 - HB3 LYS+ 34 11.06 +/- 0.85 0.975% * 0.0700% (0.62 1.0 0.02 0.10) = 0.001% HN THR 42 - QG MET 96 17.35 +/- 5.99 1.523% * 0.0037% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 34 - QG MET 96 17.76 +/- 6.01 0.632% * 0.0052% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.42 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 = 5.54, residual support = 58.8: QE TYR 22 - HB2 LYS+ 34 3.84 +/- 1.20 100.000% *100.0000% (0.96 5.54 58.85) = 100.000% kept Distance limit 5.03 A violated in 0 structures by 0.10 A, kept. Peak 1773 (6.50, 1.75, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.812, support = 6.01, residual support = 58.0: QE TYR 22 - HD2 LYS+ 34 4.06 +/- 1.22 84.894% * 92.7705% (0.82 6.06 58.85) = 98.632% kept QE TYR 22 - HD2 LYS+ 33 9.91 +/- 1.44 15.106% * 7.2295% (0.16 2.38 0.45) = 1.368% kept Distance limit 4.28 A violated in 2 structures by 0.37 A, kept. Peak 1774 (7.73, 1.75, 28.93 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 8.35, residual support = 220.8: HN LYS+ 34 - HD2 LYS+ 34 3.76 +/- 1.05 62.656% * 82.6661% (0.91 8.47 234.36) = 93.493% kept HN LYS+ 34 - HD2 LYS+ 33 6.08 +/- 0.80 25.519% * 13.2814% (0.18 6.88 27.90) = 6.118% kept HN THR 42 - HD2 LYS+ 34 10.17 +/- 1.33 5.313% * 4.0352% (0.41 0.92 0.10) = 0.387% kept HN THR 42 - HD2 LYS+ 33 9.42 +/- 1.45 6.512% * 0.0173% (0.08 0.02 0.02) = 0.002% Distance limit 4.33 A violated in 0 structures by 0.09 A, kept. Peak 1775 (6.50, 3.06, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.915, support = 5.1, residual support = 58.8: QE TYR 22 - HE2 LYS+ 34 5.28 +/- 1.36 100.000% *100.0000% (0.92 5.10 58.85) = 100.000% kept Distance limit 4.73 A violated in 6 structures by 0.89 A, kept. Peak 1776 (4.11, 3.06, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.885, support = 6.81, residual support = 234.4: HA LYS+ 34 - HE2 LYS+ 34 3.76 +/- 0.86 96.688% * 99.3867% (0.89 6.81 234.36) = 99.996% kept HA1 GLY 72 - HE2 LYS+ 34 17.76 +/- 2.02 2.198% * 0.0754% (0.23 0.02 0.02) = 0.002% HA THR 106 - HE2 LYS+ 34 30.70 +/- 8.91 0.722% * 0.1591% (0.48 0.02 0.02) = 0.001% HA LYS+ 119 - HE2 LYS+ 34 65.05 +/-15.19 0.194% * 0.2196% (0.67 0.02 0.02) = 0.000% HA LYS+ 120 - HE2 LYS+ 34 67.83 +/-15.90 0.198% * 0.1591% (0.48 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.16 A, kept. Peak 1777 (0.90, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.638, support = 2.21, residual support = 15.1: T QG2 THR 10 - HB3 LEU 35 6.91 +/- 2.42 16.427% * 70.5526% (0.65 10.00 1.49 3.08) = 56.680% kept QG2 VAL 38 - HB3 LEU 35 3.88 +/- 1.15 39.070% * 15.9764% (0.72 1.00 3.02 34.33) = 30.526% kept QG1 VAL 39 - HB3 LEU 35 5.41 +/- 1.66 21.602% * 11.2388% (0.43 1.00 3.55 23.86) = 11.873% kept QD1 LEU 37 - HB3 LEU 35 7.46 +/- 0.90 9.076% * 2.0006% (0.12 1.00 2.32 0.59) = 0.888% kept QG1 VAL 73 - HB3 LEU 35 10.10 +/- 2.51 5.193% * 0.0634% (0.43 1.00 0.02 0.02) = 0.016% QD1 LEU 7 - HB3 LEU 35 8.39 +/- 2.08 6.450% * 0.0279% (0.19 1.00 0.02 0.02) = 0.009% QG1 VAL 97 - HB3 LEU 35 15.35 +/- 4.45 1.473% * 0.0634% (0.43 1.00 0.02 0.02) = 0.005% QG1 VAL 114 - HB3 LEU 35 42.08 +/-11.12 0.709% * 0.0769% (0.52 1.00 0.02 0.02) = 0.003% Distance limit 3.71 A violated in 0 structures by 0.23 A, kept. Peak 1778 (1.04, 1.35, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 1.48, residual support = 3.08: T QG2 THR 10 - HB3 LEU 35 6.91 +/- 2.42 26.548% * 99.7811% (0.76 10.00 1.49 3.08) = 99.911% kept QB ALA 81 - HB3 LEU 35 5.04 +/- 2.59 51.089% * 0.0209% (0.12 1.00 0.02 0.11) = 0.040% QD2 LEU 71 - HB3 LEU 35 12.18 +/- 1.57 6.787% * 0.0821% (0.46 1.00 0.02 0.02) = 0.021% QG2 THR 62 - HB3 LEU 35 12.06 +/- 1.94 11.103% * 0.0338% (0.19 1.00 0.02 0.02) = 0.014% HB3 LEU 50 - HB3 LEU 35 13.04 +/- 2.27 4.473% * 0.0821% (0.46 1.00 0.02 0.02) = 0.014% Distance limit 4.16 A violated in 14 structures by 2.80 A, kept. Peak 1779 (3.61, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.76, support = 3.73, residual support = 55.3: T HA LYS+ 32 - HB3 LEU 35 3.81 +/- 0.84 93.727% * 99.8548% (0.76 10.00 3.73 55.31) = 99.995% kept HD3 PRO 17 - HB3 LEU 35 14.29 +/- 3.60 3.596% * 0.0765% (0.58 1.00 0.02 0.02) = 0.003% HA ALA 24 - HB3 LEU 35 13.83 +/- 1.68 2.676% * 0.0687% (0.52 1.00 0.02 0.02) = 0.002% Distance limit 4.38 A violated in 0 structures by 0.14 A, kept. Peak 1780 (3.62, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 4.13, residual support = 55.3: T HA LYS+ 32 - HB2 LEU 35 3.33 +/- 0.99 94.917% * 99.5161% (0.83 10.00 4.13 55.31) = 99.986% kept T HD3 PRO 17 - HB2 LEU 35 14.71 +/- 3.32 2.726% * 0.4472% (0.37 10.00 0.02 0.02) = 0.013% HA ALA 24 - HB2 LEU 35 13.28 +/- 1.86 2.358% * 0.0368% (0.31 1.00 0.02 0.02) = 0.001% Distance limit 4.20 A violated in 0 structures by 0.12 A, kept. Peak 1781 (1.35, 4.27, 55.46 ppm): 24 chemical-shift based assignments, quality = 0.44, support = 6.2, residual support = 232.5: O HB3 LEU 35 - HA LEU 35 2.73 +/- 0.24 42.844% * 82.1121% (0.44 10.0 6.31 237.81) = 97.704% kept HB3 LYS+ 58 - HA LEU 71 7.67 +/- 3.07 4.945% * 8.5813% (0.39 1.0 2.38 6.81) = 1.179% kept HB3 LEU 28 - HA LEU 71 7.21 +/- 3.03 6.714% * 3.0242% (0.58 1.0 0.56 2.77) = 0.564% kept QG2 THR 10 - HA LEU 35 8.22 +/- 1.82 2.515% * 3.4550% (0.19 1.0 1.93 3.08) = 0.241% kept HG LEU 28 - HA LEU 71 7.22 +/- 2.75 5.053% * 0.9443% (0.19 1.0 0.55 2.77) = 0.133% kept HG3 LYS+ 58 - HA LEU 71 8.16 +/- 2.97 11.134% * 0.4159% (0.19 1.0 0.24 6.81) = 0.129% kept HB2 LYS+ 20 - HA LEU 35 6.26 +/- 2.05 6.653% * 0.1225% (0.66 1.0 0.02 0.02) = 0.023% HG2 LYS+ 20 - HA LEU 35 5.50 +/- 1.83 13.467% * 0.0317% (0.17 1.0 0.02 0.02) = 0.012% QG LYS+ 109 - HA LEU 35 33.04 +/-10.73 1.134% * 0.1201% (0.65 1.0 0.02 0.02) = 0.004% HB3 LEU 7 - HA LEU 35 11.23 +/- 1.89 0.837% * 0.0970% (0.52 1.0 0.02 0.02) = 0.002% HG3 ARG+ 47 - HA LEU 35 12.57 +/- 1.93 0.632% * 0.1201% (0.65 1.0 0.02 0.02) = 0.002% HB3 LEU 28 - HA LEU 35 12.52 +/- 1.26 0.523% * 0.1225% (0.66 1.0 0.02 0.02) = 0.002% HG3 ARG+ 47 - HA LEU 71 13.07 +/- 2.48 0.523% * 0.1062% (0.57 1.0 0.02 0.02) = 0.002% HB3 LEU 7 - HA LEU 71 12.66 +/- 1.21 0.447% * 0.0858% (0.46 1.0 0.02 0.02) = 0.001% HG LEU 28 - HA LEU 35 11.45 +/- 1.32 0.709% * 0.0392% (0.21 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - HA LEU 71 15.96 +/- 1.22 0.229% * 0.1084% (0.58 1.0 0.02 0.02) = 0.001% HB3 LEU 35 - HA LEU 71 15.97 +/- 2.36 0.298% * 0.0726% (0.39 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HA LEU 35 16.93 +/- 1.94 0.213% * 0.0814% (0.44 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HA LEU 71 35.87 +/-12.13 0.158% * 0.1062% (0.57 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HA LEU 71 13.15 +/- 2.15 0.483% * 0.0317% (0.17 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HA LEU 35 17.89 +/- 2.21 0.226% * 0.0392% (0.21 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HA LEU 71 16.67 +/- 1.56 0.205% * 0.0280% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 71 63.34 +/-15.49 0.040% * 0.0726% (0.39 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HA LEU 35 61.72 +/-14.16 0.017% * 0.0821% (0.44 1.0 0.02 0.02) = 0.000% Distance limit 3.47 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 = 6.04, residual support = 237.7: O T HB2 LEU 35 - HA LEU 35 2.79 +/- 0.23 41.011% * 49.3332% (0.28 10.0 10.00 6.23 237.81) = 62.025% kept O T HG LEU 35 - HA LEU 35 3.41 +/- 0.48 25.079% * 49.3332% (0.28 10.0 10.00 5.74 237.81) = 37.931% kept HB3 LYS+ 66 - HA LEU 71 5.49 +/- 1.48 14.389% * 0.0362% (0.21 1.0 1.00 0.02 49.07) = 0.016% HD2 LYS+ 20 - HA LEU 35 6.57 +/- 1.63 6.371% * 0.0370% (0.21 1.0 1.00 0.02 0.02) = 0.007% HB3 MET 46 - HA LEU 35 7.98 +/- 1.26 2.220% * 0.0728% (0.41 1.0 1.00 0.02 0.02) = 0.005% HB2 LEU 61 - HA LEU 71 8.67 +/- 2.89 7.693% * 0.0186% (0.11 1.0 1.00 0.02 0.17) = 0.004% T HG LEU 35 - HA LEU 71 15.04 +/- 2.44 0.315% * 0.4364% (0.25 1.0 10.00 0.02 0.02) = 0.004% T HB2 LEU 35 - HA LEU 71 15.51 +/- 2.62 0.301% * 0.4364% (0.25 1.0 10.00 0.02 0.02) = 0.004% QB GLU- 3 - HA LEU 71 12.34 +/- 0.77 0.490% * 0.0644% (0.37 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 61 - HA LEU 35 13.60 +/- 3.00 1.270% * 0.0210% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB3 MET 46 - HA LEU 71 15.87 +/- 1.87 0.250% * 0.0644% (0.37 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 3 - HA LEU 35 16.45 +/- 1.23 0.213% * 0.0728% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA LEU 35 17.42 +/- 2.00 0.214% * 0.0409% (0.23 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 20 - HA LEU 71 17.85 +/- 1.77 0.184% * 0.0328% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.26, support = 4.7, residual support = 128.8: O T HG3 LYS+ 32 - HG2 LYS+ 32 1.75 +/- 0.00 63.126% * 9.8178% (0.13 10.0 10.00 5.26 164.77) = 76.985% kept T QG2 THR 10 - HG LEU 35 7.00 +/- 2.56 2.363% * 60.0982% (0.77 1.0 10.00 3.47 3.08) = 17.639% kept T HG3 LYS+ 32 - HG LEU 35 7.48 +/- 0.94 1.002% * 20.2959% (0.78 1.0 10.00 0.67 55.31) = 2.527% kept QB ALA 81 - HG LEU 35 5.07 +/- 3.14 21.638% * 0.7123% (0.31 1.0 1.00 0.59 0.11) = 1.915% kept T QG2 THR 10 - HG2 LYS+ 32 9.02 +/- 2.30 0.708% * 8.7629% (0.12 1.0 10.00 1.80 1.84) = 0.771% kept QG2 THR 11 - HG LEU 35 7.50 +/- 3.12 4.661% * 0.2527% (0.63 1.0 1.00 0.10 0.02) = 0.146% kept HG3 LYS+ 20 - HG LEU 35 6.80 +/- 2.39 2.984% * 0.0415% (0.53 1.0 1.00 0.02 0.02) = 0.015% QB ALA 81 - HG2 LYS+ 32 6.72 +/- 2.51 2.814% * 0.0039% (0.05 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 11 - HG2 LYS+ 32 10.73 +/- 2.57 0.418% * 0.0079% (0.10 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 20 - HG2 LYS+ 32 11.78 +/- 2.11 0.286% * 0.0067% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.997, support = 6.0, residual support = 55.3: T HA LYS+ 32 - QD1 LEU 35 2.83 +/- 0.83 92.903% * 99.2408% (1.00 10.00 6.01 55.31) = 99.964% kept T HA ALA 24 - QD1 LEU 35 9.62 +/- 1.71 4.626% * 0.6832% (0.69 10.00 0.02 0.02) = 0.034% HD3 PRO 17 - QD1 LEU 35 12.50 +/- 3.02 2.472% * 0.0760% (0.76 1.00 0.02 0.02) = 0.002% Distance limit 3.68 A violated in 0 structures by 0.03 A, kept. Peak 1785 (3.83, 0.60, 26.01 ppm): 5 chemical-shift based assignments, quality = 0.649, support = 1.26, residual support = 11.2: HA LEU 31 - QD1 LEU 35 4.34 +/- 0.98 67.760% * 92.1289% (0.65 1.27 11.35) = 99.022% kept QB SER 103 - QD1 LEU 35 18.34 +/- 5.41 15.796% * 1.8728% (0.84 0.02 0.02) = 0.469% kept HA1 GLY 64 - QD1 LEU 35 9.68 +/- 1.22 8.386% * 2.1638% (0.97 0.02 0.02) = 0.288% kept HD2 PRO 17 - QD1 LEU 35 12.45 +/- 2.99 7.747% * 1.7135% (0.76 0.02 0.02) = 0.211% kept QB SER 113 - QD1 LEU 35 35.60 +/- 9.99 0.311% * 2.1210% (0.95 0.02 0.02) = 0.010% Distance limit 4.55 A violated in 2 structures by 0.28 A, kept. Peak 1786 (3.61, 0.74, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 3.29, residual support = 48.6: HA LYS+ 32 - QD2 LEU 35 4.64 +/- 1.01 52.706% * 72.1744% (1.00 1.00 3.55 55.31) = 87.516% kept T HA LYS+ 32 - QG2 THR 10 7.76 +/- 2.31 21.439% * 23.3548% (0.08 10.00 1.42 1.84) = 11.519% kept HD3 PRO 17 - QG2 THR 10 8.66 +/- 1.51 11.489% * 2.7271% (0.06 1.00 2.16 0.02) = 0.721% kept HD3 PRO 17 - QD2 LEU 35 11.36 +/- 3.06 7.008% * 1.2372% (0.76 1.00 0.08 0.02) = 0.199% kept HA ALA 24 - QD2 LEU 35 10.99 +/- 1.79 5.046% * 0.2797% (0.69 1.00 0.02 0.02) = 0.032% T HA ALA 24 - QG2 THR 10 14.03 +/- 1.23 2.312% * 0.2268% (0.06 10.00 0.02 0.02) = 0.012% Distance limit 5.23 A violated in 0 structures by 0.04 A, kept. Peak 1787 (2.03, 0.74, 22.78 ppm): 24 chemical-shift based assignments, quality = 0.217, support = 4.16, residual support = 45.2: HB3 LYS+ 34 - QD2 LEU 35 5.09 +/- 1.21 12.272% * 20.7086% (0.38 1.00 4.30 97.45) = 32.402% kept T QB MET 18 - QG2 THR 10 6.57 +/- 1.72 7.109% * 20.7500% (0.08 10.00 6.61 25.86) = 18.807% kept T HB ILE 9 - QD2 LEU 35 6.03 +/- 2.97 10.765% * 10.6013% (0.25 10.00 0.33 0.18) = 14.551% kept T HG3 GLU- 60 - QG2 THR 10 7.89 +/- 2.30 5.799% * 13.4531% (0.05 10.00 2.33 3.79) = 9.947% kept T HB ILE 79 - QG2 THR 10 6.68 +/- 1.09 3.771% * 19.6723% (0.08 10.00 6.71 44.68) = 9.458% kept HG3 MET 46 - QG2 THR 10 4.74 +/- 1.31 13.197% * 2.8006% (0.04 1.00 6.01 35.86) = 4.712% kept T HB ILE 9 - QG2 THR 10 5.53 +/- 0.61 6.742% * 5.1856% (0.02 10.00 5.58 51.84) = 4.457% kept HG3 GLN 49 - QG2 THR 10 5.95 +/- 1.35 8.972% * 2.3528% (0.06 1.00 2.83 4.46) = 2.691% kept T HB ILE 79 - QD2 LEU 35 6.60 +/- 2.78 7.885% * 2.4259% (0.95 10.00 0.02 0.02) = 2.439% kept QB MET 18 - QD2 LEU 35 5.87 +/- 2.54 10.949% * 0.2559% (1.00 1.00 0.02 0.02) = 0.357% kept HG3 MET 46 - QD2 LEU 35 7.66 +/- 1.99 3.967% * 0.1150% (0.45 1.00 0.02 0.02) = 0.058% QB LYS+ 99 - QD2 LEU 35 14.44 +/- 4.68 0.780% * 0.2426% (0.95 1.00 0.02 0.02) = 0.024% QG MET 96 - QD2 LEU 35 14.96 +/- 3.97 0.679% * 0.2426% (0.95 1.00 0.02 0.02) = 0.021% HG3 GLN 49 - QD2 LEU 35 11.01 +/- 2.01 0.782% * 0.2053% (0.80 1.00 0.02 0.02) = 0.020% HG3 GLU- 60 - QD2 LEU 35 11.83 +/- 2.76 0.680% * 0.1659% (0.65 1.00 0.02 0.02) = 0.014% QG MET 102 - QD2 LEU 35 17.01 +/- 5.92 2.139% * 0.0449% (0.18 1.00 0.02 0.02) = 0.012% T HB VAL 97 - QG2 THR 10 15.19 +/- 2.89 0.435% * 0.2038% (0.08 10.00 0.02 0.02) = 0.011% HB VAL 97 - QD2 LEU 35 15.98 +/- 4.26 0.327% * 0.2514% (0.98 1.00 0.02 0.02) = 0.010% QG MET 96 - QG2 THR 10 14.51 +/- 2.86 0.706% * 0.0197% (0.08 1.00 0.02 0.02) = 0.002% QB LYS+ 99 - QG2 THR 10 14.17 +/- 3.72 0.663% * 0.0197% (0.08 1.00 0.02 0.02) = 0.002% HB VAL 114 - QD2 LEU 35 42.60 +/-11.19 0.043% * 0.2514% (0.98 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - QG2 THR 10 10.54 +/- 1.51 0.837% * 0.0078% (0.03 1.00 0.02 0.61) = 0.001% QG MET 102 - QG2 THR 10 16.91 +/- 5.20 0.453% * 0.0036% (0.01 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 THR 10 42.23 +/-10.37 0.047% * 0.0204% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.12 A, kept. Peak 1788 (8.06, 0.60, 26.01 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 9.17, residual support = 236.8: HN LEU 35 - QD1 LEU 35 2.78 +/- 0.75 84.824% * 94.0111% (1.00 9.21 237.81) = 99.590% kept HN ASP- 30 - QD1 LEU 35 7.36 +/- 0.78 6.470% * 3.8692% (0.61 0.62 0.38) = 0.313% kept HN ASP- 44 - QD1 LEU 35 8.30 +/- 1.16 4.737% * 1.5376% (0.28 0.54 0.02) = 0.091% HN PHE 91 - QD1 LEU 35 14.93 +/- 2.18 1.131% * 0.2006% (0.98 0.02 0.02) = 0.003% HN LYS+ 92 - QD1 LEU 35 15.22 +/- 2.87 1.598% * 0.1241% (0.61 0.02 0.02) = 0.002% HN VAL 114 - QD1 LEU 35 41.55 +/-11.78 0.295% * 0.2006% (0.98 0.02 0.02) = 0.001% HN ASP- 54 - QD1 LEU 35 16.04 +/- 2.14 0.944% * 0.0569% (0.28 0.02 0.02) = 0.001% Distance limit 3.67 A violated in 0 structures by 0.04 A, kept. Peak 1789 (7.75, 0.60, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 7.94, residual support = 97.5: HN LYS+ 34 - QD1 LEU 35 4.01 +/- 0.81 100.000% *100.0000% (0.73 7.94 97.45) = 100.000% kept Distance limit 4.53 A violated in 0 structures by 0.13 A, kept. Peak 1790 (8.06, 4.27, 55.46 ppm): 14 chemical-shift based assignments, quality = 0.644, support = 8.59, residual support = 237.6: O HN LEU 35 - HA LEU 35 2.86 +/- 0.06 86.432% * 95.1827% (0.65 10.0 8.60 237.81) = 99.903% kept HN ASP- 30 - HA LEU 35 10.47 +/- 0.54 1.810% * 4.1254% (0.57 1.0 0.98 0.38) = 0.091% HN ASP- 30 - HA LEU 71 11.01 +/- 1.69 1.874% * 0.0743% (0.50 1.0 0.02 0.02) = 0.002% HN ASP- 54 - HA LEU 71 13.42 +/- 3.96 2.267% * 0.0433% (0.29 1.0 0.02 0.02) = 0.001% HN LEU 35 - HA LEU 71 15.38 +/- 1.75 0.645% * 0.0842% (0.57 1.0 0.02 0.02) = 0.001% HN ASP- 44 - HA LEU 35 8.94 +/- 1.44 3.718% * 0.0136% (0.09 1.0 0.02 0.02) = 0.001% HN PHE 91 - HA LEU 35 18.09 +/- 2.78 0.485% * 0.0986% (0.67 1.0 0.02 0.02) = 0.001% HN LYS+ 92 - HA LEU 35 18.55 +/- 4.22 0.892% * 0.0378% (0.26 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 71 20.76 +/- 3.60 0.348% * 0.0872% (0.59 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 71 51.90 +/-15.54 0.395% * 0.0743% (0.50 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HA LEU 71 20.38 +/- 4.45 0.442% * 0.0334% (0.23 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 35 21.73 +/- 1.86 0.214% * 0.0490% (0.33 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 35 49.69 +/-13.40 0.110% * 0.0840% (0.57 1.0 0.02 0.02) = 0.000% HN ASP- 44 - HA LEU 71 18.59 +/- 2.23 0.367% * 0.0120% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.456, support = 8.04, residual support = 84.9: O HN GLU- 36 - HA LEU 35 3.47 +/- 0.12 69.383% * 90.8345% (0.47 10.0 8.02 84.50) = 96.535% kept HN LYS+ 34 - HA LEU 35 4.89 +/- 0.17 25.155% * 8.9821% (0.11 1.0 8.80 97.45) = 3.461% kept HN SER 45 - HA LEU 35 10.15 +/- 1.08 3.183% * 0.0451% (0.23 1.0 0.02 0.02) = 0.002% HN GLU- 36 - HA LEU 71 16.94 +/- 1.88 0.701% * 0.0803% (0.41 1.0 0.02 0.02) = 0.001% HN SER 45 - HA LEU 71 18.13 +/- 2.27 0.561% * 0.0399% (0.21 1.0 0.02 0.02) = 0.000% HN LYS+ 34 - HA LEU 71 14.70 +/- 1.47 1.018% * 0.0180% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.623, support = 6.16, residual support = 33.1: HN VAL 38 - HA LEU 35 3.45 +/- 0.43 69.955% * 75.7124% (0.63 6.31 34.33) = 96.178% kept HN THR 41 - HA LEU 35 7.06 +/- 0.63 8.918% * 21.9503% (0.44 2.61 1.61) = 3.555% kept HD22 ASN 12 - HA LEU 35 12.73 +/- 3.57 10.423% * 1.2698% (0.61 0.11 0.02) = 0.240% kept QE PHE 16 - HA LEU 35 10.84 +/- 2.74 4.187% * 0.2254% (0.59 0.02 0.02) = 0.017% HN THR 14 - HA LEU 35 11.58 +/- 3.23 4.396% * 0.0401% (0.11 0.02 0.02) = 0.003% HD22 ASN 12 - HA LEU 71 19.58 +/- 2.39 0.524% * 0.2062% (0.54 0.02 0.02) = 0.002% HN VAL 38 - HA LEU 71 19.79 +/- 1.72 0.495% * 0.2122% (0.56 0.02 0.02) = 0.002% QE PHE 16 - HA LEU 71 20.83 +/- 1.94 0.362% * 0.1994% (0.52 0.02 0.02) = 0.001% HN THR 41 - HA LEU 71 21.68 +/- 1.78 0.360% * 0.1487% (0.39 0.02 0.02) = 0.001% HN THR 14 - HA LEU 71 20.61 +/- 1.94 0.380% * 0.0355% (0.09 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.03 A, kept. Peak 1793 (7.76, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.41, support = 7.69, residual support = 87.9: HN GLU- 36 - HB2 LEU 35 3.61 +/- 0.41 63.342% * 58.2125% (0.45 7.61 84.50) = 73.555% kept HN LYS+ 34 - HB2 LEU 35 4.74 +/- 0.83 31.762% * 41.7278% (0.31 7.92 97.45) = 26.439% kept HN SER 45 - HB2 LEU 35 9.12 +/- 1.35 4.896% * 0.0598% (0.17 0.02 0.02) = 0.006% Distance limit 4.26 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 = 0.942, support = 8.98, residual support = 237.4: O HN LEU 35 - HB2 LEU 35 2.64 +/- 0.58 90.583% * 93.6288% (0.94 10.0 8.99 237.81) = 99.840% kept HN ASP- 30 - HB2 LEU 35 9.47 +/- 0.97 2.197% * 6.0928% (0.83 1.0 1.47 0.38) = 0.158% kept HN PHE 91 - HB2 LEU 35 16.99 +/- 2.75 0.863% * 0.0970% (0.98 1.0 0.02 0.02) = 0.001% HN ASP- 44 - HB2 LEU 35 8.31 +/- 1.48 4.535% * 0.0134% (0.13 1.0 0.02 0.02) = 0.001% HN LYS+ 92 - HB2 LEU 35 17.51 +/- 3.82 1.203% * 0.0371% (0.37 1.0 0.02 0.02) = 0.001% HN VAL 114 - HB2 LEU 35 49.72 +/-13.55 0.312% * 0.0827% (0.83 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB2 LEU 35 20.42 +/- 2.30 0.308% * 0.0482% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.669, support = 7.87, residual support = 82.3: HN GLU- 36 - HB3 LEU 35 3.64 +/- 0.63 73.671% * 90.7924% (0.68 8.00 84.50) = 97.356% kept HN LEU 37 - HB3 LEU 35 5.78 +/- 0.42 19.941% * 9.0643% (0.17 3.22 0.59) = 2.631% kept HN SER 45 - HB3 LEU 35 9.18 +/- 1.35 6.388% * 0.1434% (0.43 0.02 0.02) = 0.013% Distance limit 4.50 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 = 9.2, residual support = 237.5: O HN LEU 35 - HB3 LEU 35 3.06 +/- 0.53 88.271% * 95.5734% (0.72 10.0 9.21 237.81) = 99.866% kept HN ASP- 30 - HB3 LEU 35 10.03 +/- 0.92 2.672% * 4.1424% (0.64 1.0 0.98 0.38) = 0.131% kept HN PHE 91 - HB3 LEU 35 16.70 +/- 3.04 0.914% * 0.0990% (0.75 1.0 0.02 0.02) = 0.001% HN ASP- 44 - HB3 LEU 35 8.42 +/- 1.18 6.194% * 0.0137% (0.10 1.0 0.02 0.02) = 0.001% HN LYS+ 92 - HB3 LEU 35 17.34 +/- 4.18 1.450% * 0.0379% (0.29 1.0 0.02 0.02) = 0.001% HN ASP- 54 - HB3 LEU 35 20.57 +/- 2.06 0.379% * 0.0492% (0.37 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 LEU 35 49.57 +/-13.60 0.120% * 0.0844% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.673, support = 7.38, residual support = 87.1: HN LYS+ 34 - HG LEU 35 5.76 +/- 0.70 32.985% * 89.1729% (0.76 7.86 97.45) = 86.373% kept HN LYS+ 34 - HG2 LYS+ 32 4.76 +/- 0.33 53.966% * 8.2367% (0.12 4.49 22.49) = 13.053% kept HN THR 42 - HG LEU 35 9.91 +/- 1.23 7.735% * 2.3953% (0.18 0.87 0.02) = 0.544% kept HN THR 42 - HG2 LYS+ 32 10.76 +/- 1.27 5.313% * 0.1951% (0.03 0.44 0.02) = 0.030% Distance limit 4.65 A violated in 0 structures by 0.06 A, kept. Peak 1798 (8.07, 1.82, 26.34 ppm): 14 chemical-shift based assignments, quality = 0.582, support = 7.92, residual support = 214.6: HN LEU 35 - HG LEU 35 3.87 +/- 0.61 41.350% * 68.5134% (0.63 8.42 237.81) = 88.950% kept HN ASP- 30 - HG2 LYS+ 32 4.48 +/- 0.73 30.915% * 6.8230% (0.13 4.04 20.34) = 6.623% kept HN LEU 35 - HG2 LYS+ 32 5.49 +/- 0.40 16.293% * 6.0021% (0.10 4.56 55.31) = 3.070% kept HN ASP- 30 - HG LEU 35 10.05 +/- 0.86 2.379% * 18.0210% (0.81 1.73 0.38) = 1.346% kept HN PHE 91 - HG LEU 35 17.19 +/- 2.85 0.644% * 0.1779% (0.69 0.02 0.02) = 0.004% HN ASP- 54 - HG LEU 35 19.30 +/- 2.59 0.403% * 0.1547% (0.60 0.02 0.02) = 0.002% HN LEU 71 - HG LEU 35 14.38 +/- 2.04 0.973% * 0.0474% (0.18 0.02 0.02) = 0.001% HN PHE 91 - HG2 LYS+ 32 17.06 +/- 3.36 1.103% * 0.0288% (0.11 0.02 0.02) = 0.001% HN LYS+ 92 - HG LEU 35 17.68 +/- 3.65 0.731% * 0.0422% (0.16 0.02 0.02) = 0.001% HN LYS+ 92 - HG2 LYS+ 32 16.98 +/- 4.34 2.713% * 0.0068% (0.03 0.02 0.02) = 0.001% HN LEU 71 - HG2 LYS+ 32 11.61 +/- 1.56 1.997% * 0.0077% (0.03 0.02 0.02) = 0.000% HN VAL 114 - HG LEU 35 50.13 +/-13.74 0.074% * 0.1292% (0.50 0.02 0.02) = 0.000% HN ASP- 54 - HG2 LYS+ 32 20.44 +/- 1.72 0.339% * 0.0250% (0.10 0.02 0.02) = 0.000% HN VAL 114 - HG2 LYS+ 32 49.31 +/-13.54 0.085% * 0.0209% (0.08 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.03 A, kept. Peak 1799 (8.73, 1.82, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.211, support = 8.72, residual support = 147.2: HN LYS+ 32 - HG2 LYS+ 32 1.81 +/- 0.72 88.003% * 27.5590% (0.12 9.61 164.77) = 83.975% kept HN LYS+ 32 - HG LEU 35 6.47 +/- 0.81 6.404% * 71.9755% (0.71 4.06 55.31) = 15.959% kept HN LYS+ 20 - HG LEU 35 7.99 +/- 2.87 4.575% * 0.4007% (0.81 0.02 0.02) = 0.063% HN LYS+ 20 - HG2 LYS+ 32 12.99 +/- 2.22 1.019% * 0.0648% (0.13 0.02 0.02) = 0.002% Distance limit 4.06 A violated in 0 structures by 0.01 A, kept. Peak 1800 (8.73, 0.60, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.868, support = 4.48, residual support = 55.2: HN LYS+ 32 - QD1 LEU 35 4.43 +/- 0.82 65.968% * 99.4992% (0.87 4.49 55.31) = 99.741% kept HN LYS+ 20 - QD1 LEU 35 7.05 +/- 2.54 34.032% * 0.5008% (0.98 0.02 0.02) = 0.259% kept Distance limit 4.79 A violated in 0 structures by 0.03 A, kept. Peak 1801 (6.50, 0.74, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.982, support = 3.67, residual support = 16.6: T QE TYR 22 - QD2 LEU 35 3.45 +/- 1.62 77.588% * 96.7479% (0.99 10.00 3.70 16.75) = 99.038% kept T QE TYR 22 - QG2 THR 10 7.02 +/- 0.60 22.412% * 3.2521% (0.08 10.00 0.83 0.02) = 0.962% kept Distance limit 4.21 A violated in 1 structures by 0.16 A, kept. Peak 1802 (7.33, 0.74, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.863, support = 4.11, residual support = 29.4: HN VAL 38 - QD2 LEU 35 4.34 +/- 0.58 21.661% * 59.7923% (0.92 4.37 34.33) = 82.059% kept HN THR 41 - QD2 LEU 35 7.26 +/- 0.95 5.153% * 31.3073% (0.99 2.13 1.61) = 10.222% kept HN THR 14 - QG2 THR 10 4.59 +/- 1.43 22.601% * 2.6312% (0.04 4.16 5.54) = 3.768% kept HD22 ASN 12 - QG2 THR 10 5.38 +/- 1.04 14.930% * 2.8443% (0.04 5.28 31.88) = 2.691% kept HD22 ASN 12 - QD2 LEU 35 10.65 +/- 3.35 7.648% * 0.7240% (0.45 0.11 0.02) = 0.351% kept QE PHE 16 - QG2 THR 10 7.61 +/- 2.01 7.100% * 0.7073% (0.03 1.43 1.83) = 0.318% kept HN VAL 38 - QG2 THR 10 9.36 +/- 1.52 4.676% * 0.8270% (0.07 0.75 0.02) = 0.245% kept HN THR 41 - QG2 THR 10 9.31 +/- 1.62 4.185% * 0.8888% (0.08 0.75 0.02) = 0.236% kept HN THR 14 - QD2 LEU 35 9.37 +/- 3.35 8.196% * 0.1560% (0.53 0.02 0.02) = 0.081% QE PHE 16 - QD2 LEU 35 8.70 +/- 2.65 3.848% * 0.1219% (0.41 0.02 0.02) = 0.030% Distance limit 4.46 A violated in 0 structures by 0.01 A, kept. Peak 1803 (7.75, 0.74, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.395, support = 8.32, residual support = 91.5: HN LYS+ 34 - QD2 LEU 35 5.13 +/- 1.09 33.017% * 64.3475% (0.49 8.60 97.45) = 56.675% kept HN GLU- 36 - QD2 LEU 35 4.40 +/- 0.76 47.107% * 34.1958% (0.28 8.00 84.50) = 42.971% kept HN GLU- 36 - QG2 THR 10 8.26 +/- 1.84 13.586% * 0.5631% (0.02 1.62 0.02) = 0.204% kept HN LYS+ 34 - QG2 THR 10 9.77 +/- 1.55 6.290% * 0.8936% (0.04 1.47 0.61) = 0.150% kept Distance limit 4.67 A violated in 0 structures by 0.01 A, kept. Peak 1804 (8.06, 0.74, 22.78 ppm): 14 chemical-shift based assignments, quality = 0.992, support = 9.35, residual support = 235.8: HN LEU 35 - QD2 LEU 35 3.57 +/- 0.80 55.768% * 91.3075% (1.00 9.42 237.81) = 99.169% kept HN ASP- 30 - QD2 LEU 35 9.17 +/- 1.17 3.569% * 4.8529% (0.61 0.82 0.38) = 0.337% kept HN LEU 35 - QG2 THR 10 8.50 +/- 1.70 7.919% * 1.5186% (0.08 1.93 3.08) = 0.234% kept HN ASP- 44 - QD2 LEU 35 8.50 +/- 1.42 7.250% * 1.4604% (0.28 0.54 0.02) = 0.206% kept HN ASP- 44 - QG2 THR 10 8.63 +/- 1.68 8.446% * 0.2241% (0.02 1.02 0.26) = 0.037% HN LYS+ 92 - QD2 LEU 35 15.25 +/- 3.40 2.661% * 0.1179% (0.61 0.02 0.02) = 0.006% HN PHE 91 - QD2 LEU 35 14.88 +/- 2.47 1.287% * 0.1905% (0.98 0.02 0.02) = 0.005% HN ASP- 30 - QG2 THR 10 11.94 +/- 1.58 2.503% * 0.0388% (0.05 0.08 0.02) = 0.002% HN PHE 91 - QG2 THR 10 9.67 +/- 1.68 5.003% * 0.0154% (0.08 0.02 0.76) = 0.002% HN VAL 114 - QD2 LEU 35 41.61 +/-11.22 0.255% * 0.1905% (0.98 0.02 0.02) = 0.001% HN ASP- 54 - QD2 LEU 35 16.84 +/- 2.06 0.732% * 0.0540% (0.28 0.02 0.02) = 0.001% HN LYS+ 92 - QG2 THR 10 11.18 +/- 1.83 3.377% * 0.0096% (0.05 0.02 0.02) = 0.001% HN ASP- 54 - QG2 THR 10 14.46 +/- 1.37 1.079% * 0.0044% (0.02 0.02 0.02) = 0.000% HN VAL 114 - QG2 THR 10 41.45 +/-10.47 0.150% * 0.0154% (0.08 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.05 A, kept. Peak 1805 (8.31, 0.74, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.95, support = 4.2, residual support = 23.2: HN VAL 39 - QD2 LEU 35 5.23 +/- 0.94 26.027% * 95.1131% (0.98 4.24 23.86) = 96.849% kept HN ASP- 83 - QG2 THR 10 4.74 +/- 1.08 30.962% * 2.1941% (0.03 3.47 3.17) = 2.658% kept HN VAL 39 - QG2 THR 10 8.66 +/- 1.53 8.143% * 0.8445% (0.08 0.46 0.29) = 0.269% kept HN LEU 28 - QD2 LEU 35 10.29 +/- 1.39 5.326% * 0.4328% (0.95 0.02 0.02) = 0.090% HN MET 102 - QD2 LEU 35 18.03 +/- 6.23 3.747% * 0.2960% (0.65 0.02 0.02) = 0.043% HN ASP- 83 - QD2 LEU 35 10.16 +/- 2.22 4.490% * 0.1561% (0.34 0.02 0.02) = 0.027% HN GLN 56 - QD2 LEU 35 15.81 +/- 1.93 1.319% * 0.3822% (0.84 0.02 0.02) = 0.020% HN SER 103 - QD2 LEU 35 19.49 +/- 6.11 7.627% * 0.0619% (0.14 0.02 0.02) = 0.018% HN GLU- 101 - QD2 LEU 35 17.47 +/- 5.33 1.416% * 0.1561% (0.34 0.02 0.02) = 0.009% HN GLU- 3 - QD2 LEU 35 13.52 +/- 1.64 1.999% * 0.0801% (0.18 0.02 0.02) = 0.006% HN LEU 28 - QG2 THR 10 12.02 +/- 1.46 3.151% * 0.0351% (0.08 0.02 0.02) = 0.004% HN GLN 56 - QG2 THR 10 12.55 +/- 1.33 2.261% * 0.0310% (0.07 0.02 0.02) = 0.003% HN MET 102 - QG2 THR 10 17.85 +/- 5.28 0.918% * 0.0240% (0.05 0.02 0.02) = 0.001% HN ASP- 112 - QD2 LEU 35 37.25 +/- 9.97 0.121% * 0.1561% (0.34 0.02 0.02) = 0.001% HN GLU- 101 - QG2 THR 10 17.35 +/- 4.51 0.966% * 0.0127% (0.03 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 10 18.37 +/- 0.95 0.646% * 0.0065% (0.01 0.02 0.02) = 0.000% HN SER 103 - QG2 THR 10 19.35 +/- 5.39 0.710% * 0.0050% (0.01 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 10 37.12 +/- 9.31 0.171% * 0.0127% (0.03 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.12 A, kept. Peak 1806 (0.98, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.813, support = 6.78, residual support = 41.3: QG2 VAL 43 - HB2 GLU- 36 2.92 +/- 1.27 39.353% * 44.8397% (0.84 7.58 36.30) = 60.766% kept QG2 THR 41 - HB2 GLU- 36 4.46 +/- 1.46 24.798% * 37.5669% (0.86 6.20 54.66) = 32.081% kept QG1 VAL 43 - HB2 GLU- 36 3.57 +/- 1.21 24.063% * 5.4543% (0.25 3.06 36.30) = 4.520% kept QG2 THR 10 - HB2 GLU- 36 8.23 +/- 2.38 6.993% * 8.3189% (0.89 1.32 0.02) = 2.003% kept QG1 VAL 38 - HB2 GLU- 36 7.31 +/- 0.47 4.792% * 3.8203% (0.18 3.01 15.07) = 0.630% kept Distance limit 4.14 A violated in 0 structures by 0.02 A, kept. Peak 1807 (4.62, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.904, support = 4.8, residual support = 33.2: HA THR 42 - HG2 GLU- 36 5.68 +/- 1.63 75.119% * 99.1514% (0.90 4.80 33.20) = 99.961% kept HA PRO 17 - HG2 GLU- 36 14.96 +/- 2.21 8.562% * 0.1115% (0.24 0.02 0.02) = 0.013% HA ASP- 15 - HG2 GLU- 36 16.69 +/- 2.98 4.523% * 0.1678% (0.37 0.02 0.02) = 0.010% HA ASP- 112 - HG2 GLU- 36 44.43 +/-11.45 5.650% * 0.0783% (0.17 0.02 0.02) = 0.006% HA ASP- 105 - HG2 GLU- 36 27.14 +/- 7.60 5.231% * 0.0783% (0.17 0.02 0.02) = 0.005% HA TRP 117 - HG2 GLU- 36 57.82 +/-14.37 0.915% * 0.4127% (0.90 0.02 0.02) = 0.005% Distance limit 4.19 A violated in 11 structures by 1.63 A, kept. Peak 1808 (4.62, 2.20, 37.66 ppm): 4 chemical-shift based assignments, quality = 0.977, support = 4.38, residual support = 33.2: HA THR 42 - HG3 GLU- 36 4.67 +/- 1.67 89.608% * 99.2091% (0.98 4.38 33.20) = 99.974% kept HA PRO 17 - HG3 GLU- 36 15.27 +/- 2.12 6.097% * 0.1867% (0.40 0.02 0.02) = 0.013% HA ASP- 15 - HG3 GLU- 36 16.54 +/- 2.72 3.549% * 0.2571% (0.55 0.02 0.02) = 0.010% HA TRP 117 - HG3 GLU- 36 57.45 +/-14.28 0.747% * 0.3471% (0.75 0.02 0.02) = 0.003% Distance limit 3.95 A violated in 8 structures by 1.14 A, kept. Peak 1809 (4.62, 2.17, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.836, support = 3.5, residual support = 33.2: HA THR 42 - HB2 GLU- 36 4.54 +/- 1.67 73.513% * 98.8402% (0.84 3.50 33.20) = 99.944% kept HA ASP- 112 - HB2 GLU- 36 44.10 +/-11.67 10.531% * 0.1070% (0.16 0.02 0.02) = 0.016% HA ASP- 15 - HB2 GLU- 36 15.40 +/- 3.62 3.575% * 0.2293% (0.34 0.02 0.02) = 0.011% HA TRP 117 - HB2 GLU- 36 57.51 +/-14.62 1.283% * 0.5641% (0.84 0.02 0.02) = 0.010% HA PRO 17 - HB2 GLU- 36 14.23 +/- 2.69 4.580% * 0.1524% (0.23 0.02 0.02) = 0.010% HA ASP- 105 - HB2 GLU- 36 26.89 +/- 7.84 6.519% * 0.1070% (0.16 0.02 0.02) = 0.010% Distance limit 4.81 A violated in 1 structures by 0.41 A, kept. Peak 1810 (1.76, 3.94, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.518, support = 0.02, residual support = 24.4: HB2 LEU 37 - HA GLU- 36 5.69 +/- 0.19 37.553% * 9.0680% (0.41 0.02 64.32) = 33.122% kept HD2 LYS+ 34 - HA GLU- 36 7.20 +/- 1.17 22.140% * 12.2405% (0.56 0.02 11.70) = 26.359% kept QB LYS+ 109 - HA GLU- 36 31.58 +/-10.79 10.807% * 15.6997% (0.72 0.02 0.02) = 16.503% kept HD2 LYS+ 20 - HA GLU- 36 9.80 +/- 2.34 16.729% * 5.4635% (0.25 0.02 0.02) = 8.890% kept QD1 LEU 71 - HA GLU- 36 13.14 +/- 1.91 3.643% * 15.8751% (0.73 0.02 0.02) = 5.625% kept QB ARG+ 78 - HA GLU- 36 14.97 +/- 1.85 2.460% * 15.4574% (0.71 0.02 0.02) = 3.698% kept HB2 LEU 61 - HA GLU- 36 13.44 +/- 2.48 3.583% * 8.4268% (0.39 0.02 0.02) = 2.937% kept HB3 LEU 71 - HA GLU- 36 16.65 +/- 2.17 1.802% * 12.8253% (0.59 0.02 0.02) = 2.249% kept HB3 LYS+ 66 - HA GLU- 36 18.85 +/- 2.34 1.284% * 4.9436% (0.23 0.02 0.02) = 0.617% kept Distance limit 3.12 A violated in 17 structures by 1.95 A, eliminated. Peak unassigned. Peak 1811 (0.95, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.329, support = 6.08, residual support = 38.2: QG2 VAL 43 - HA GLU- 36 3.32 +/- 1.55 44.918% * 53.3007% (0.36 6.53 36.30) = 74.777% kept QG2 THR 41 - HA GLU- 36 4.65 +/- 1.35 32.281% * 14.4690% (0.11 5.59 54.66) = 14.588% kept QG2 THR 10 - HA GLU- 36 7.60 +/- 2.04 13.763% * 13.5870% (0.70 0.85 0.02) = 5.841% kept QD1 LEU 37 - HA GLU- 36 6.69 +/- 0.48 8.495% * 18.0513% (0.11 6.97 64.32) = 4.789% kept HG LEU 57 - HA GLU- 36 17.98 +/- 1.53 0.345% * 0.3009% (0.66 0.02 0.02) = 0.003% HG3 ARG+ 74 - HA GLU- 36 21.72 +/- 2.10 0.199% * 0.2911% (0.63 0.02 0.02) = 0.002% Distance limit 3.67 A violated in 0 structures by 0.03 A, kept. Peak 1812 (0.88, 3.94, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.398, support = 3.98, residual support = 37.1: QD2 LEU 37 - HA GLU- 36 5.70 +/- 0.73 22.238% * 53.3744% (0.36 5.58 64.32) = 47.065% kept QG2 VAL 38 - HA GLU- 36 4.58 +/- 0.58 36.084% * 31.6792% (0.41 2.85 15.07) = 45.328% kept QG2 THR 10 - HA GLU- 36 7.60 +/- 2.04 13.771% * 13.2624% (0.58 0.85 0.02) = 7.242% kept QD1 ILE 9 - HA GLU- 36 8.02 +/- 2.85 15.583% * 0.4263% (0.14 0.11 0.02) = 0.263% kept QD1 LEU 7 - HA GLU- 36 11.23 +/- 1.46 2.869% * 0.3794% (0.71 0.02 0.02) = 0.043% QG1 VAL 114 - HA GLU- 36 41.15 +/-11.13 1.232% * 0.3411% (0.63 0.02 0.02) = 0.017% QD1 LEU 68 - HA GLU- 36 11.54 +/- 1.40 2.565% * 0.1616% (0.30 0.02 0.02) = 0.016% QD1 LEU 50 - HA GLU- 36 14.91 +/- 1.41 1.153% * 0.3148% (0.59 0.02 0.02) = 0.014% QG1 VAL 84 - HA GLU- 36 9.31 +/- 0.76 4.504% * 0.0607% (0.11 0.02 0.02) = 0.011% Distance limit 3.89 A violated in 0 structures by 0.34 A, kept. Peak 1813 (0.70, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.281, support = 0.766, residual support = 0.02: QG2 THR 10 - HA GLU- 36 7.60 +/- 2.04 38.411% * 74.7875% (0.24 0.85 0.02) = 90.251% kept QG1 VAL 82 - HA GLU- 36 9.93 +/- 1.86 20.905% * 5.0177% (0.68 0.02 0.02) = 3.295% kept QD1 ILE 79 - HA GLU- 36 10.45 +/- 1.34 16.106% * 5.0177% (0.68 0.02 0.02) = 2.539% kept QG2 VAL 73 - HA GLU- 36 12.64 +/- 1.51 10.159% * 5.1418% (0.69 0.02 0.02) = 1.641% kept QG2 VAL 4 - HA GLU- 36 14.95 +/- 1.62 9.149% * 5.0177% (0.68 0.02 0.02) = 1.442% kept QD1 LEU 57 - HA GLU- 36 15.01 +/- 1.36 5.271% * 5.0177% (0.68 0.02 0.02) = 0.831% kept Distance limit 4.37 A violated in 16 structures by 2.48 A, eliminated. Peak unassigned. Peak 1814 (0.97, 1.97, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.731, support = 6.95, residual support = 45.5: T QG2 THR 41 - HB3 GLU- 36 3.89 +/- 1.03 37.540% * 58.2643% (0.59 10.00 6.04 54.66) = 52.083% kept QG2 VAL 43 - HB3 GLU- 36 3.03 +/- 0.90 55.275% * 35.6715% (0.89 1.00 8.08 36.30) = 46.952% kept QG2 THR 10 - HB3 GLU- 36 8.72 +/- 2.03 6.749% * 6.0057% (0.88 1.00 1.37 0.02) = 0.965% kept HG LEU 57 - HB3 GLU- 36 18.86 +/- 1.52 0.265% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB3 GLU- 36 22.80 +/- 1.89 0.171% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.01 A, kept. Peak 1815 (4.18, 1.97, 30.22 ppm): 9 chemical-shift based assignments, quality = 0.692, support = 6.36, residual support = 64.3: HA LEU 37 - HB3 GLU- 36 4.50 +/- 0.50 77.280% * 97.9552% (0.69 6.37 64.32) = 99.922% kept HA THR 85 - HB3 GLU- 36 12.26 +/- 1.36 4.540% * 0.3363% (0.76 0.02 0.02) = 0.020% HB THR 14 - HB3 GLU- 36 13.01 +/- 3.08 4.714% * 0.2766% (0.62 0.02 0.02) = 0.017% HA GLU- 98 - HB3 GLU- 36 17.51 +/- 6.19 4.750% * 0.2280% (0.51 0.02 0.02) = 0.014% HA VAL 84 - HB3 GLU- 36 11.93 +/- 1.21 4.646% * 0.1960% (0.44 0.02 0.02) = 0.012% HA GLU- 89 - HB3 GLU- 36 16.58 +/- 3.28 2.315% * 0.3077% (0.69 0.02 0.02) = 0.009% HA THR 2 - HB3 GLU- 36 21.97 +/- 1.98 0.857% * 0.2118% (0.48 0.02 0.02) = 0.002% HA1 GLY 76 - HB3 GLU- 36 21.90 +/- 1.29 0.730% * 0.2280% (0.51 0.02 0.02) = 0.002% HA LYS+ 118 - HB3 GLU- 36 59.69 +/-14.78 0.167% * 0.2605% (0.59 0.02 0.02) = 0.001% Distance limit 3.29 A violated in 5 structures by 1.21 A, kept. Peak 1816 (4.20, 2.17, 30.22 ppm): 12 chemical-shift based assignments, quality = 0.201, support = 6.05, residual support = 64.2: T HA LEU 37 - HB2 GLU- 36 5.43 +/- 0.19 57.437% * 96.7117% (0.20 10.00 6.07 64.32) = 99.790% kept T HA GLU- 89 - HB2 GLU- 36 16.45 +/- 3.50 4.092% * 0.9671% (0.20 10.00 0.02 0.02) = 0.071% HA THR 85 - HB2 GLU- 36 12.45 +/- 1.45 5.743% * 0.4010% (0.84 1.00 0.02 0.02) = 0.041% HA LYS+ 99 - HB2 GLU- 36 18.16 +/- 6.54 6.269% * 0.2459% (0.51 1.00 0.02 0.02) = 0.028% HB THR 85 - HB2 GLU- 36 10.48 +/- 1.52 10.641% * 0.1083% (0.23 1.00 0.02 0.02) = 0.021% HA LYS+ 92 - HB2 GLU- 36 17.23 +/- 4.53 3.827% * 0.2459% (0.51 1.00 0.02 0.02) = 0.017% HB THR 14 - HB2 GLU- 36 12.74 +/- 3.30 8.477% * 0.0761% (0.16 1.00 0.02 0.02) = 0.012% HA THR 2 - HB2 GLU- 36 21.13 +/- 1.96 1.103% * 0.4306% (0.90 1.00 0.02 0.02) = 0.009% HA1 GLY 76 - HB2 GLU- 36 20.98 +/- 1.31 1.045% * 0.4334% (0.90 1.00 0.02 0.02) = 0.008% HB THR 2 - HB2 GLU- 36 23.88 +/- 2.37 0.827% * 0.2459% (0.51 1.00 0.02 0.02) = 0.004% HA ALA 116 - HB2 GLU- 36 54.77 +/-13.97 0.313% * 0.0670% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 118 - HB2 GLU- 36 59.98 +/-14.86 0.227% * 0.0670% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.99 A, kept. Peak 1817 (1.75, 2.76, 37.66 ppm): 9 chemical-shift based assignments, quality = 0.751, support = 5.12, residual support = 63.1: HB2 LEU 37 - HG2 GLU- 36 3.70 +/- 0.90 53.046% * 88.4517% (0.75 1.00 5.24 64.32) = 97.684% kept HD2 LYS+ 34 - HG2 GLU- 36 5.80 +/- 1.12 20.040% * 4.8372% (0.90 1.00 0.24 11.70) = 2.018% kept T QB ARG+ 78 - HG2 GLU- 36 16.21 +/- 1.64 1.299% * 4.4096% (0.98 10.00 0.02 0.02) = 0.119% kept QB LYS+ 109 - HG2 GLU- 36 31.79 +/-10.31 11.131% * 0.4380% (0.97 1.00 0.02 0.02) = 0.102% kept QD1 LEU 71 - HG2 GLU- 36 12.48 +/- 1.63 2.363% * 0.4332% (0.96 1.00 0.02 0.02) = 0.021% HB3 LEU 71 - HG2 GLU- 36 16.18 +/- 2.35 2.344% * 0.4181% (0.93 1.00 0.02 0.02) = 0.020% HB2 LEU 61 - HG2 GLU- 36 13.61 +/- 3.26 5.110% * 0.1507% (0.33 1.00 0.02 0.02) = 0.016% T HB3 LYS+ 66 - HG2 GLU- 36 17.79 +/- 2.00 0.767% * 0.7740% (0.17 10.00 0.02 0.02) = 0.012% HD2 LYS+ 20 - HG2 GLU- 36 10.32 +/- 1.88 3.901% * 0.0875% (0.19 1.00 0.02 0.02) = 0.007% Distance limit 3.85 A violated in 1 structures by 0.20 A, kept. Peak 1818 (1.75, 2.20, 37.66 ppm): 8 chemical-shift based assignments, quality = 0.903, support = 4.51, residual support = 64.2: HB2 LEU 37 - HG3 GLU- 36 3.71 +/- 0.68 56.291% * 97.6330% (0.90 4.52 64.32) = 99.759% kept HD2 LYS+ 34 - HG3 GLU- 36 6.99 +/- 1.12 13.275% * 0.4669% (0.98 0.02 11.70) = 0.113% kept QB LYS+ 109 - HG3 GLU- 36 31.42 +/-10.22 8.719% * 0.4197% (0.88 0.02 0.02) = 0.066% HD2 LYS+ 33 - HG3 GLU- 36 7.08 +/- 1.40 12.918% * 0.0820% (0.17 0.02 3.73) = 0.019% QD1 LEU 71 - HG3 GLU- 36 13.32 +/- 1.78 1.918% * 0.4059% (0.85 0.02 0.02) = 0.014% HB3 LEU 71 - HG3 GLU- 36 17.13 +/- 2.57 1.645% * 0.4680% (0.98 0.02 0.02) = 0.014% QB ARG+ 78 - HG3 GLU- 36 16.80 +/- 1.58 0.973% * 0.4320% (0.90 0.02 0.02) = 0.008% HB2 LEU 61 - HG3 GLU- 36 14.10 +/- 3.47 4.260% * 0.0926% (0.19 0.02 0.02) = 0.007% Distance limit 3.61 A violated in 1 structures by 0.30 A, kept. Peak 1819 (0.99, 2.20, 37.66 ppm): 7 chemical-shift based assignments, quality = 0.812, support = 5.93, residual support = 48.4: T QG2 THR 41 - HG3 GLU- 36 4.33 +/- 0.89 26.020% * 68.4639% (0.93 10.00 5.39 54.66) = 66.938% kept QG2 VAL 43 - HG3 GLU- 36 3.57 +/- 0.81 34.032% * 17.7495% (0.55 1.00 8.66 36.30) = 22.697% kept QG1 VAL 43 - HG3 GLU- 36 3.93 +/- 1.24 30.055% * 8.4869% (0.63 1.00 3.63 36.30) = 9.584% kept QG2 THR 10 - HG3 GLU- 36 9.47 +/- 2.27 3.112% * 3.4629% (0.97 1.00 0.97 0.02) = 0.405% kept QG1 VAL 38 - HG3 GLU- 36 7.09 +/- 0.59 5.539% * 1.8009% (0.52 1.00 0.95 15.07) = 0.375% kept QG2 THR 106 - HG3 GLU- 36 25.00 +/- 7.59 0.495% * 0.0247% (0.33 1.00 0.02 0.02) = 0.000% QG2 THR 62 - HG3 GLU- 36 13.65 +/- 2.39 0.747% * 0.0112% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.763, support = 7.51, residual support = 38.5: QG2 VAL 43 - HG2 GLU- 36 3.38 +/- 0.93 40.430% * 40.3780% (0.75 8.86 36.30) = 65.892% kept QG2 THR 41 - HG2 GLU- 36 5.32 +/- 0.87 12.402% * 38.7845% (0.98 6.50 54.66) = 19.415% kept QG1 VAL 43 - HG2 GLU- 36 3.94 +/- 1.24 29.673% * 8.8398% (0.44 3.31 36.30) = 10.587% kept QG2 THR 10 - HG2 GLU- 36 9.41 +/- 2.31 8.847% * 8.5708% (0.97 1.46 0.02) = 3.061% kept QG1 VAL 38 - HG2 GLU- 36 6.58 +/- 0.58 7.599% * 3.4032% (0.33 1.67 15.07) = 1.044% kept QG2 THR 106 - HG2 GLU- 36 25.28 +/- 7.68 1.049% * 0.0236% (0.19 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 0 structures by 0.01 A, kept. Peak 1821 (7.33, 3.94, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.598, support = 8.11, residual support = 39.8: HN THR 41 - HA GLU- 36 3.66 +/- 1.22 47.287% * 54.9978% (0.68 7.83 54.66) = 62.565% kept HN VAL 38 - HA GLU- 36 3.98 +/- 0.31 36.038% * 42.6531% (0.47 8.66 15.07) = 36.978% kept HD22 ASN 12 - HA GLU- 36 10.35 +/- 3.65 8.273% * 2.1954% (0.14 1.46 0.87) = 0.437% kept HN THR 14 - HA GLU- 36 10.30 +/- 3.71 6.091% * 0.1271% (0.61 0.02 0.02) = 0.019% QE PHE 16 - HA GLU- 36 11.35 +/- 2.88 2.312% * 0.0267% (0.13 0.02 0.02) = 0.001% Distance limit 3.79 A violated in 0 structures by 0.02 A, kept. Peak 1822 (7.76, 3.94, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.55, support = 7.16, residual support = 142.9: O HN GLU- 36 - HA GLU- 36 2.72 +/- 0.13 66.115% * 82.3935% (0.59 10.0 7.11 149.59) = 92.270% kept O HN LEU 37 - HA GLU- 36 3.63 +/- 0.02 28.116% * 15.8765% (0.11 10.0 7.99 64.32) = 7.561% kept HN SER 45 - HA GLU- 36 6.73 +/- 1.27 5.770% * 1.7300% (0.33 1.0 0.75 0.02) = 0.169% kept Distance limit 3.33 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 = 3.83, residual support = 7.1: HN GLY 40 - HA GLU- 36 4.37 +/- 0.94 94.367% * 99.1039% (0.61 3.84 7.10) = 99.981% kept HN VAL 97 - HA GLU- 36 18.05 +/- 5.81 5.008% * 0.2774% (0.33 0.02 0.02) = 0.015% HN LYS+ 118 - HA GLU- 36 59.47 +/-15.23 0.625% * 0.6187% (0.73 0.02 0.02) = 0.004% Distance limit 4.06 A violated in 1 structures by 0.53 A, kept. Peak 1824 (8.03, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.506, support = 4.44, residual support = 37.7: HN ASP- 44 - HA GLU- 36 5.45 +/- 1.57 37.201% * 61.6807% (0.73 2.79 5.10) = 58.880% kept HN LEU 35 - HA GLU- 36 4.81 +/- 0.25 42.516% * 37.5982% (0.18 6.82 84.50) = 41.019% kept HN LYS+ 92 - HA GLU- 36 16.88 +/- 4.63 7.062% * 0.3693% (0.61 0.02 0.02) = 0.067% HN LYS+ 109 - HA GLU- 36 34.91 +/-11.01 9.002% * 0.0984% (0.16 0.02 0.02) = 0.023% HN PHE 91 - HA GLU- 36 16.15 +/- 3.32 3.338% * 0.0875% (0.14 0.02 0.02) = 0.007% HN VAL 114 - HA GLU- 36 48.49 +/-13.55 0.880% * 0.1659% (0.27 0.02 0.02) = 0.004% Distance limit 4.71 A violated in 0 structures by 0.08 A, kept. Peak 1825 (8.30, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.503, support = 8.13, residual support = 20.4: HN VAL 39 - HA GLU- 36 3.47 +/- 0.44 91.509% * 99.0287% (0.50 8.13 20.44) = 99.977% kept HN MET 102 - HA GLU- 36 21.04 +/- 7.09 3.552% * 0.3421% (0.71 0.02 0.02) = 0.013% HN LEU 28 - HA GLU- 36 13.68 +/- 0.92 1.956% * 0.2150% (0.44 0.02 0.02) = 0.005% HN SER 103 - HA GLU- 36 22.80 +/- 6.80 2.090% * 0.1457% (0.30 0.02 0.02) = 0.003% HN GLN 56 - HA GLU- 36 22.07 +/- 1.77 0.474% * 0.1589% (0.33 0.02 0.02) = 0.001% HN ASP- 55 - HA GLU- 36 23.09 +/- 1.98 0.419% * 0.1094% (0.23 0.02 0.02) = 0.001% Distance limit 4.67 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 = 0.842, support = 7.98, residual support = 38.9: HN THR 41 - HB2 GLU- 36 4.74 +/- 1.29 43.658% * 53.2926% (0.90 8.06 54.66) = 60.513% kept HN VAL 38 - HB2 GLU- 36 5.32 +/- 0.26 33.459% * 44.3586% (0.76 8.02 15.07) = 38.601% kept HD22 ASN 12 - HB2 GLU- 36 10.83 +/- 3.84 15.064% * 2.2222% (0.31 0.98 0.87) = 0.871% kept HN THR 14 - HB2 GLU- 36 11.64 +/- 3.50 5.331% * 0.0857% (0.59 0.02 0.02) = 0.012% QE PHE 16 - HB2 GLU- 36 12.87 +/- 2.65 2.488% * 0.0409% (0.28 0.02 0.02) = 0.003% Distance limit 5.20 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 = 0.83, support = 7.12, residual support = 145.4: O HN GLU- 36 - HB2 GLU- 36 2.67 +/- 0.45 65.028% * 87.7797% (0.86 10.0 7.11 149.59) = 95.391% kept HN LEU 37 - HB2 GLU- 36 3.72 +/- 0.29 25.532% * 9.9692% (0.25 1.0 7.73 64.32) = 4.254% kept HN SER 45 - HB2 GLU- 36 6.00 +/- 1.43 9.441% * 2.2511% (0.59 1.0 0.75 0.02) = 0.355% kept Distance limit 3.51 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 = 0.641, support = 4.35, residual support = 40.4: HN ASP- 44 - HB2 GLU- 36 4.40 +/- 1.53 51.081% * 48.9609% (0.86 2.71 5.10) = 55.485% kept HN LEU 35 - HB2 GLU- 36 4.87 +/- 0.71 39.824% * 50.3239% (0.37 6.41 84.50) = 44.461% kept HN LYS+ 92 - HB2 GLU- 36 17.07 +/- 4.72 4.652% * 0.3686% (0.87 0.02 0.02) = 0.038% HN PHE 91 - HB2 GLU- 36 16.45 +/- 3.46 3.085% * 0.1303% (0.31 0.02 0.02) = 0.009% HN VAL 114 - HB2 GLU- 36 48.26 +/-13.28 1.358% * 0.2163% (0.51 0.02 0.02) = 0.007% Distance limit 5.12 A violated in 0 structures by 0.02 A, kept. Peak 1829 (8.33, 2.17, 30.22 ppm): 10 chemical-shift based assignments, quality = 0.545, support = 5.6, residual support = 20.0: HN VAL 39 - HB2 GLU- 36 5.50 +/- 0.36 53.223% * 89.8432% (0.55 5.70 20.44) = 98.045% kept HN THR 11 - HB2 GLU- 36 10.57 +/- 2.54 11.840% * 6.7320% (0.34 0.69 0.02) = 1.634% kept HN ASP- 83 - HB2 GLU- 36 10.17 +/- 2.61 13.668% * 0.5014% (0.87 0.02 0.02) = 0.141% kept HN GLU- 101 - HB2 GLU- 36 20.37 +/- 6.39 4.201% * 0.5014% (0.87 0.02 0.02) = 0.043% HN LEU 28 - HB2 GLU- 36 12.63 +/- 1.15 5.230% * 0.3569% (0.62 0.02 0.02) = 0.038% HN ASN 88 - HB2 GLU- 36 13.56 +/- 2.32 5.059% * 0.3569% (0.62 0.02 0.02) = 0.037% HN ASP- 112 - HB2 GLU- 36 43.03 +/-12.02 3.015% * 0.5014% (0.87 0.02 0.02) = 0.031% HN ASP- 105 - HB2 GLU- 36 26.70 +/- 7.48 1.606% * 0.3569% (0.62 0.02 0.02) = 0.012% HN GLU- 3 - HB2 GLU- 36 19.91 +/- 1.76 1.333% * 0.4160% (0.73 0.02 0.02) = 0.011% HN GLN 56 - HB2 GLU- 36 22.46 +/- 1.81 0.826% * 0.4340% (0.76 0.02 0.02) = 0.007% Distance limit 5.23 A violated in 0 structures by 0.25 A, kept. Peak 1830 (7.33, 1.97, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.772, support = 8.45, residual support = 44.5: HN THR 41 - HB3 GLU- 36 3.84 +/- 1.10 58.485% * 59.2910% (0.84 8.55 54.66) = 74.455% kept HN VAL 38 - HB3 GLU- 36 5.14 +/- 0.32 29.750% * 39.8345% (0.59 8.20 15.07) = 25.445% kept HD22 ASN 12 - HB3 GLU- 36 11.02 +/- 3.44 5.701% * 0.7227% (0.18 0.49 0.87) = 0.088% HN THR 14 - HB3 GLU- 36 11.82 +/- 3.28 3.633% * 0.1255% (0.76 0.02 0.02) = 0.010% QE PHE 16 - HB3 GLU- 36 13.05 +/- 2.44 2.431% * 0.0263% (0.16 0.02 0.02) = 0.001% Distance limit 4.84 A violated in 0 structures by 0.01 A, kept. Peak 1831 (7.78, 1.97, 30.22 ppm): 3 chemical-shift based assignments, quality = 0.831, support = 7.4, residual support = 135.8: O HN GLU- 36 - HB3 GLU- 36 3.34 +/- 0.45 45.216% * 82.7779% (0.90 10.0 7.36 149.59) = 84.084% kept HN LEU 37 - HB3 GLU- 36 3.37 +/- 0.46 44.144% * 15.6776% (0.44 1.0 7.76 64.32) = 15.547% kept HN SER 45 - HB3 GLU- 36 5.79 +/- 1.17 10.639% * 1.5444% (0.79 1.0 0.43 0.02) = 0.369% kept Distance limit 3.54 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 = 0.755, support = 5.45, residual support = 20.4: HN VAL 39 - HB3 GLU- 36 5.08 +/- 0.38 56.628% * 97.3694% (0.76 5.46 20.44) = 99.828% kept HN ASP- 83 - HB3 GLU- 36 10.33 +/- 2.33 10.063% * 0.3418% (0.73 0.02 0.02) = 0.062% HN LEU 28 - HB3 GLU- 36 13.50 +/- 1.05 3.636% * 0.3828% (0.81 0.02 0.02) = 0.025% HN MET 102 - HB3 GLU- 36 20.94 +/- 6.91 11.174% * 0.0950% (0.20 0.02 0.02) = 0.019% HN GLU- 101 - HB3 GLU- 36 20.10 +/- 6.37 2.792% * 0.3418% (0.73 0.02 0.02) = 0.017% HN ASN 88 - HB3 GLU- 36 13.59 +/- 2.21 4.481% * 0.1914% (0.41 0.02 0.02) = 0.016% HN THR 11 - HB3 GLU- 36 11.05 +/- 2.17 7.207% * 0.0845% (0.18 0.02 0.02) = 0.011% HN ASP- 112 - HB3 GLU- 36 42.77 +/-11.85 1.520% * 0.3418% (0.73 0.02 0.02) = 0.009% HN GLN 56 - HB3 GLU- 36 23.44 +/- 1.55 0.611% * 0.4184% (0.89 0.02 0.02) = 0.005% HN GLU- 3 - HB3 GLU- 36 20.79 +/- 1.82 0.964% * 0.2417% (0.51 0.02 0.02) = 0.004% HN ASP- 105 - HB3 GLU- 36 26.48 +/- 7.39 0.924% * 0.1914% (0.41 0.02 0.02) = 0.003% Distance limit 3.83 A violated in 4 structures by 1.24 A, kept. Peak 1833 (7.77, 2.76, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 7.59, residual support = 128.4: HN GLU- 36 - HG2 GLU- 36 2.42 +/- 0.58 44.479% * 78.4994% (0.93 7.73 149.59) = 75.126% kept HN LEU 37 - HG2 GLU- 36 2.16 +/- 0.68 54.109% * 21.3618% (0.27 7.16 64.32) = 24.870% kept HN SER 45 - HG2 GLU- 36 7.64 +/- 0.95 1.412% * 0.1389% (0.63 0.02 0.02) = 0.004% Distance limit 3.60 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 = 0.689, support = 6.82, residual support = 117.6: HN GLU- 36 - HG3 GLU- 36 3.46 +/- 0.63 32.182% * 72.8708% (0.93 6.85 149.59) = 63.202% kept HN LEU 37 - HG3 GLU- 36 2.48 +/- 0.59 61.389% * 21.6702% (0.27 6.93 64.32) = 35.853% kept HN SER 45 - HG3 GLU- 36 6.98 +/- 1.25 6.430% * 5.4590% (0.63 0.75 0.02) = 0.946% kept Distance limit 3.74 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 = 0.797, support = 9.08, residual support = 226.5: O HN LEU 37 - HA LEU 37 2.75 +/- 0.05 81.221% * 89.6471% (0.81 10.0 9.11 229.00) = 98.502% kept HN GLU- 36 - HA LEU 37 5.38 +/- 0.25 11.103% * 9.9284% (0.26 1.0 6.93 64.32) = 1.491% kept HN SER 45 - HA LEU 37 9.03 +/- 1.01 2.629% * 0.0601% (0.54 1.0 0.02 0.02) = 0.002% HN LEU 37 - HA GLU- 98 18.05 +/- 6.51 1.150% * 0.0794% (0.71 1.0 0.02 0.02) = 0.001% HN SER 45 - HA GLU- 89 13.00 +/- 2.20 1.254% * 0.0695% (0.62 1.0 0.02 0.02) = 0.001% HN SER 45 - HA GLU- 98 16.08 +/- 5.04 1.058% * 0.0532% (0.48 1.0 0.02 0.02) = 0.001% HN LEU 37 - HA GLU- 89 18.27 +/- 2.97 0.411% * 0.1037% (0.93 1.0 0.02 0.02) = 0.001% HN GLU- 36 - HA GLU- 98 17.90 +/- 5.73 0.695% * 0.0254% (0.23 1.0 0.02 0.02) = 0.000% HN GLU- 36 - HA GLU- 89 17.28 +/- 2.90 0.480% * 0.0332% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.802, support = 8.52, residual support = 68.7: O HN VAL 38 - HA LEU 37 3.54 +/- 0.04 30.146% * 68.0554% (0.82 10.0 9.21 93.53) = 62.458% kept HN THR 41 - HA LEU 37 2.97 +/- 0.81 47.165% * 24.9938% (0.79 1.0 7.61 28.00) = 35.888% kept HD22 ASN 12 - HA GLU- 89 7.35 +/- 2.86 9.363% * 5.4193% (0.55 1.0 2.38 14.01) = 1.545% kept HN THR 14 - HA GLU- 89 9.78 +/- 3.22 3.061% * 1.0193% (0.40 1.0 0.62 0.02) = 0.095% HN THR 41 - HA GLU- 98 17.81 +/- 7.12 2.295% * 0.0582% (0.70 1.0 0.02 0.02) = 0.004% QE PHE 16 - HA GLU- 89 13.47 +/- 3.81 1.785% * 0.0422% (0.51 1.0 0.02 0.02) = 0.002% QE PHE 16 - HA GLU- 98 19.32 +/- 6.87 1.182% * 0.0324% (0.39 1.0 0.02 0.02) = 0.001% QE PHE 16 - HA LEU 37 12.60 +/- 2.48 1.038% * 0.0365% (0.44 1.0 0.02 0.02) = 0.001% HD22 ASN 12 - HA LEU 37 13.30 +/- 2.72 0.897% * 0.0393% (0.47 1.0 0.02 0.02) = 0.001% HN THR 41 - HA GLU- 89 16.57 +/- 3.34 0.464% * 0.0760% (0.91 1.0 0.02 0.02) = 0.001% HN VAL 38 - HA GLU- 98 18.39 +/- 6.59 0.581% * 0.0603% (0.72 1.0 0.02 0.02) = 0.001% HN VAL 38 - HA GLU- 89 18.14 +/- 3.25 0.305% * 0.0787% (0.95 1.0 0.02 0.02) = 0.001% HD22 ASN 12 - HA GLU- 98 15.88 +/- 4.39 0.683% * 0.0348% (0.42 1.0 0.02 0.02) = 0.001% HN THR 14 - HA LEU 37 12.94 +/- 2.74 0.767% * 0.0285% (0.34 1.0 0.02 0.02) = 0.001% HN THR 14 - HA GLU- 98 18.93 +/- 4.34 0.268% * 0.0253% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.759, support = 9.51, residual support = 74.9: HN VAL 38 - HB2 LEU 37 3.78 +/- 0.30 63.317% * 55.3204% (0.80 9.52 93.53) = 71.605% kept HN THR 41 - HB2 LEU 37 5.06 +/- 0.68 31.223% * 44.4756% (0.65 9.47 28.00) = 28.387% kept HD22 ASN 12 - HB2 LEU 37 14.23 +/- 2.84 2.073% * 0.0896% (0.62 0.02 0.02) = 0.004% QE PHE 16 - HB2 LEU 37 13.55 +/- 2.14 1.773% * 0.0851% (0.59 0.02 0.02) = 0.003% HN THR 14 - HB2 LEU 37 14.12 +/- 2.41 1.614% * 0.0292% (0.20 0.02 0.02) = 0.001% Distance limit 4.01 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 = 0.723, support = 8.89, residual support = 225.1: O HN LEU 37 - HB2 LEU 37 2.22 +/- 0.33 87.963% * 79.4238% (0.73 10.0 8.96 229.00) = 97.640% kept HN GLU- 36 - HB2 LEU 37 4.97 +/- 0.56 8.225% * 20.4894% (0.59 1.0 6.37 64.32) = 2.355% kept HN SER 45 - HB2 LEU 37 9.47 +/- 1.65 3.811% * 0.0868% (0.79 1.0 0.02 0.02) = 0.005% Distance limit 3.30 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 = 0.787, support = 7.42, residual support = 78.7: HN VAL 38 - HB3 LEU 37 3.99 +/- 0.50 58.011% * 64.8392% (0.79 8.25 93.53) = 77.405% kept HN THR 41 - HB3 LEU 37 5.23 +/- 0.84 31.538% * 34.7964% (0.77 4.59 28.00) = 22.584% kept QE PHE 16 - HB3 LEU 37 13.43 +/- 2.45 2.119% * 0.0844% (0.43 0.02 0.02) = 0.004% HD22 ASN 12 - HB3 LEU 37 14.90 +/- 2.71 1.851% * 0.0908% (0.46 0.02 0.02) = 0.003% HN THR 14 - HB3 LEU 37 14.40 +/- 2.52 1.650% * 0.0659% (0.33 0.02 0.02) = 0.002% HD22 ASN 12 - HB2 LEU 57 14.77 +/- 2.10 1.596% * 0.0204% (0.10 0.02 0.02) = 0.001% HN THR 14 - HB2 LEU 57 15.04 +/- 2.03 1.378% * 0.0148% (0.07 0.02 0.02) = 0.000% QE PHE 16 - HB2 LEU 57 16.50 +/- 1.95 0.982% * 0.0189% (0.10 0.02 0.02) = 0.000% HN VAL 38 - HB2 LEU 57 20.70 +/- 1.32 0.453% * 0.0352% (0.18 0.02 0.02) = 0.000% HN THR 41 - HB2 LEU 57 21.60 +/- 1.41 0.420% * 0.0340% (0.17 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.08 A, kept. Peak 1840 (7.79, 1.60, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.721, support = 7.65, residual support = 223.4: O HN LEU 37 - HB3 LEU 37 3.19 +/- 0.39 80.302% * 81.3863% (0.73 10.0 7.72 229.00) = 96.582% kept HN GLU- 36 - HB3 LEU 37 6.00 +/- 0.63 12.491% * 18.4718% (0.59 1.0 5.61 64.32) = 3.410% kept HN SER 45 - HB3 LEU 37 10.36 +/- 1.83 5.881% * 0.0890% (0.79 1.0 0.02 0.02) = 0.008% HN SER 45 - HB2 LEU 57 17.78 +/- 1.04 0.536% * 0.0199% (0.18 1.0 0.02 0.02) = 0.000% HN GLU- 36 - HB2 LEU 57 18.63 +/- 1.49 0.468% * 0.0148% (0.13 1.0 0.02 0.02) = 0.000% HN LEU 37 - HB2 LEU 57 20.96 +/- 1.44 0.323% * 0.0182% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.03 A, kept. Peak 1841 (7.34, 1.72, 27.63 ppm): 5 chemical-shift based assignments, quality = 0.968, support = 8.99, residual support = 80.2: HN VAL 38 - HG LEU 37 3.43 +/- 1.02 67.727% * 61.0061% (0.97 9.66 93.53) = 79.656% kept HN THR 41 - HG LEU 37 5.84 +/- 0.72 27.188% * 38.8002% (0.94 6.37 28.00) = 20.337% kept QE PHE 16 - HG LEU 37 12.81 +/- 2.50 2.096% * 0.0678% (0.52 0.02 0.02) = 0.003% HD22 ASN 12 - HG LEU 37 15.08 +/- 2.67 1.418% * 0.0729% (0.56 0.02 0.02) = 0.002% HN THR 14 - HG LEU 37 14.19 +/- 2.82 1.572% * 0.0530% (0.41 0.02 0.02) = 0.002% Distance limit 4.52 A violated in 0 structures by 0.01 A, kept. Peak 1842 (7.79, 1.72, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.955, support = 7.8, residual support = 218.0: HN LEU 37 - HG LEU 37 3.58 +/- 0.54 78.068% * 76.2275% (0.99 8.02 229.00) = 93.302% kept HN GLU- 36 - HG LEU 37 5.89 +/- 0.78 18.069% * 23.6063% (0.52 4.68 64.32) = 6.688% kept HN SER 45 - HG LEU 37 11.06 +/- 1.45 3.864% * 0.1663% (0.86 0.02 0.02) = 0.010% Distance limit 3.31 A violated in 0 structures by 0.33 A, kept. Peak 1843 (7.33, 0.93, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.58, support = 7.72, residual support = 77.6: HN VAL 38 - QD1 LEU 37 4.39 +/- 0.43 63.794% * 55.7107% (0.53 8.66 93.53) = 75.628% kept HN THR 41 - QD1 LEU 37 6.21 +/- 0.64 25.983% * 44.0490% (0.75 4.80 28.00) = 24.356% kept HN THR 14 - QD1 LEU 37 13.36 +/- 2.13 2.953% * 0.1661% (0.68 0.02 0.02) = 0.010% QE PHE 16 - QD1 LEU 37 12.09 +/- 1.98 4.083% * 0.0348% (0.14 0.02 0.02) = 0.003% HD22 ASN 12 - QD1 LEU 37 13.76 +/- 2.37 3.186% * 0.0393% (0.16 0.02 0.02) = 0.003% Distance limit 4.75 A violated in 0 structures by 0.01 A, kept. Peak 1844 (7.78, 0.93, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.6, support = 7.46, residual support = 192.6: HN LEU 37 - QD1 LEU 37 3.75 +/- 0.46 72.800% * 50.6191% (0.56 7.95 229.00) = 77.932% kept HN GLU- 36 - QD1 LEU 37 5.70 +/- 0.61 21.188% * 49.1991% (0.75 5.75 64.32) = 22.045% kept HN SER 45 - QD1 LEU 37 9.88 +/- 1.59 6.012% * 0.1818% (0.80 0.02 0.02) = 0.023% Distance limit 3.95 A violated in 0 structures by 0.02 A, kept. Peak 1845 (7.33, 0.86, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.115, support = 9.13, residual support = 66.5: HN VAL 38 - QD2 LEU 37 3.31 +/- 0.96 58.763% * 45.9845% (0.10 9.87 93.53) = 58.743% kept HN THR 41 - QD2 LEU 37 4.75 +/- 0.99 35.243% * 53.8414% (0.14 8.10 28.00) = 41.250% kept HN THR 14 - QD2 LEU 37 12.10 +/- 2.47 1.761% * 0.1204% (0.13 0.02 0.02) = 0.005% QE PHE 16 - QD2 LEU 37 10.90 +/- 2.24 2.600% * 0.0252% (0.03 0.02 0.02) = 0.001% HD22 ASN 12 - QD2 LEU 37 12.79 +/- 2.48 1.633% * 0.0285% (0.03 0.02 0.02) = 0.001% Distance limit 4.33 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 = 0.132, support = 7.89, residual support = 208.2: HN LEU 37 - QD2 LEU 37 3.41 +/- 0.93 75.481% * 64.0348% (0.14 8.21 229.00) = 87.386% kept HN GLU- 36 - QD2 LEU 37 5.40 +/- 1.08 19.468% * 35.7947% (0.11 5.67 64.32) = 12.599% kept HN SER 45 - QD2 LEU 37 9.40 +/- 1.25 5.051% * 0.1705% (0.15 0.02 0.02) = 0.016% Distance limit 3.84 A violated in 0 structures by 0.10 A, kept. Peak 1847 (8.30, 0.86, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.104, support = 7.13, residual support = 26.9: HN VAL 39 - QD2 LEU 37 4.49 +/- 0.27 87.283% * 98.8936% (0.10 7.13 26.93) = 99.960% kept HN MET 102 - QD2 LEU 37 18.58 +/- 6.13 4.757% * 0.3897% (0.15 0.02 0.02) = 0.021% HN LEU 28 - QD2 LEU 37 13.66 +/- 1.42 3.418% * 0.2449% (0.09 0.02 0.02) = 0.010% HN SER 103 - QD2 LEU 37 19.89 +/- 5.73 3.023% * 0.1660% (0.06 0.02 0.02) = 0.006% HN GLN 56 - QD2 LEU 37 21.79 +/- 1.38 0.791% * 0.1810% (0.07 0.02 0.02) = 0.002% HN ASP- 55 - QD2 LEU 37 22.42 +/- 1.59 0.728% * 0.1246% (0.05 0.02 0.02) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.31 A, kept. Peak 1848 (1.61, 0.93, 25.04 ppm): 13 chemical-shift based assignments, quality = 0.795, support = 6.14, residual support = 228.7: O T HB3 LEU 37 - QD1 LEU 37 2.43 +/- 0.19 61.265% * 98.4189% (0.80 10.0 10.00 6.15 229.00) = 99.871% kept HD3 LYS+ 34 - QD1 LEU 37 5.66 +/- 1.98 19.286% * 0.3596% (0.28 1.0 1.00 0.21 0.02) = 0.115% kept HG2 LYS+ 34 - QD1 LEU 37 6.36 +/- 1.85 11.141% * 0.0279% (0.23 1.0 1.00 0.02 0.02) = 0.005% HD3 LYS+ 33 - QD1 LEU 37 8.09 +/- 2.25 5.340% * 0.0489% (0.40 1.0 1.00 0.02 0.02) = 0.004% T HB VAL 73 - QD1 LEU 37 15.09 +/- 1.94 0.331% * 0.5283% (0.43 1.0 10.00 0.02 0.02) = 0.003% T HB2 LEU 57 - QD1 LEU 37 20.10 +/- 1.78 0.136% * 0.3425% (0.28 1.0 10.00 0.02 0.02) = 0.001% HB3 GLN 49 - QD1 LEU 37 16.05 +/- 2.02 0.360% * 0.0767% (0.62 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 37 16.23 +/- 1.43 0.230% * 0.0804% (0.65 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - QD1 LEU 37 14.10 +/- 2.40 0.677% * 0.0224% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 47 - QD1 LEU 37 14.28 +/- 2.44 0.679% * 0.0155% (0.13 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - QD1 LEU 37 18.01 +/- 2.53 0.302% * 0.0199% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - QD1 LEU 37 18.77 +/- 1.87 0.172% * 0.0312% (0.25 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - QD1 LEU 37 38.86 +/- 9.99 0.083% * 0.0279% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.601, support = 6.46, residual support = 228.6: O T HG LEU 37 - QD1 LEU 37 2.10 +/- 0.01 46.517% * 54.6790% (0.65 10.0 10.00 6.21 229.00) = 60.953% kept O T HB2 LEU 37 - QD1 LEU 37 2.27 +/- 0.11 36.702% * 44.1744% (0.53 10.0 10.00 6.88 229.00) = 38.852% kept HD2 LYS+ 34 - QD1 LEU 37 5.37 +/- 1.68 9.320% * 0.8302% (0.36 1.0 1.00 0.54 0.02) = 0.185% kept HD2 LYS+ 33 - QD1 LEU 37 7.99 +/- 2.63 5.221% * 0.0592% (0.70 1.0 1.00 0.02 0.02) = 0.007% QB LYS+ 92 - QD1 LEU 37 16.22 +/- 4.96 0.566% * 0.0359% (0.43 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 109 - QD1 LEU 37 27.09 +/- 8.49 0.387% * 0.0281% (0.33 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - QD1 LEU 37 26.62 +/- 8.48 0.538% * 0.0135% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB VAL 4 - QD1 LEU 37 13.26 +/- 2.10 0.234% * 0.0306% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 LEU 37 16.26 +/- 2.08 0.115% * 0.0281% (0.33 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 37 12.51 +/- 1.77 0.255% * 0.0120% (0.14 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - QD1 LEU 37 15.50 +/- 1.35 0.124% * 0.0152% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - QD1 LEU 37 46.99 +/-10.99 0.012% * 0.0469% (0.56 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - QD1 LEU 37 49.79 +/-11.45 0.010% * 0.0469% (0.56 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.89 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 = 0.817, support = 6.63, residual support = 228.9: O T HB3 LEU 37 - HA LEU 37 2.45 +/- 0.31 75.169% * 95.0289% (0.82 10.0 10.00 6.63 229.00) = 99.965% kept T HB3 LEU 37 - HA GLU- 98 18.77 +/- 7.50 1.228% * 0.8418% (0.72 1.0 10.00 0.02 0.02) = 0.014% T HB3 LEU 37 - HA GLU- 89 20.10 +/- 3.18 0.246% * 1.0990% (0.95 1.0 10.00 0.02 0.02) = 0.004% T HB2 LEU 57 - HA GLU- 89 14.72 +/- 3.17 0.580% * 0.3824% (0.33 1.0 10.00 0.02 0.02) = 0.003% HD3 LYS+ 33 - HA GLU- 98 18.22 +/- 7.55 4.278% * 0.0418% (0.36 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 34 - HA LEU 37 8.64 +/- 1.51 3.565% * 0.0331% (0.28 1.0 1.00 0.02 0.02) = 0.002% T HB2 LEU 57 - HA GLU- 98 21.74 +/- 6.12 0.380% * 0.2930% (0.25 1.0 10.00 0.02 0.02) = 0.002% HD3 LYS+ 33 - HA LEU 37 9.82 +/- 1.28 1.600% * 0.0472% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 49 - HA GLU- 89 12.23 +/- 1.66 0.810% * 0.0857% (0.74 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 34 - HA LEU 37 9.58 +/- 0.96 1.575% * 0.0270% (0.23 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 47 - HA GLU- 89 10.56 +/- 1.97 1.648% * 0.0250% (0.21 1.0 1.00 0.02 0.02) = 0.001% T HB2 LEU 57 - HA LEU 37 22.83 +/- 1.28 0.112% * 0.3307% (0.28 1.0 10.00 0.02 0.02) = 0.001% HB2 ARG+ 47 - HA GLU- 89 10.50 +/- 2.21 1.932% * 0.0173% (0.15 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA GLU- 98 20.23 +/- 5.13 0.471% * 0.0688% (0.59 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HA GLU- 98 18.93 +/- 4.28 0.440% * 0.0656% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HA LEU 37 17.75 +/- 1.53 0.262% * 0.0741% (0.64 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 37 20.05 +/- 1.41 0.189% * 0.0776% (0.67 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA GLU- 89 20.72 +/- 2.53 0.158% * 0.0898% (0.77 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLU- 98 19.84 +/- 6.81 0.479% * 0.0293% (0.25 1.0 1.00 0.02 0.02) = 0.000% T QB ARG+ 115 - HA LEU 37 46.36 +/-11.91 0.050% * 0.2696% (0.23 1.0 10.00 0.02 0.02) = 0.000% HB VAL 73 - HA LEU 37 18.79 +/- 1.58 0.221% * 0.0510% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA GLU- 98 20.15 +/- 6.65 0.443% * 0.0239% (0.21 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HA GLU- 89 19.89 +/- 2.91 0.187% * 0.0546% (0.47 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA LEU 37 14.93 +/- 1.91 0.455% * 0.0216% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 98 22.67 +/- 4.95 0.365% * 0.0267% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 89 21.43 +/- 1.90 0.143% * 0.0590% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 98 22.70 +/- 5.02 0.173% * 0.0452% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA GLU- 89 18.68 +/- 2.00 0.219% * 0.0348% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 47 - HA GLU- 98 17.36 +/- 4.15 0.397% * 0.0191% (0.16 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HA GLU- 89 20.98 +/- 3.15 0.198% * 0.0382% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA GLU- 98 16.78 +/- 4.48 0.534% * 0.0133% (0.11 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA GLU- 98 21.81 +/- 5.01 0.382% * 0.0170% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 47 - HA LEU 37 15.12 +/- 1.74 0.426% * 0.0150% (0.13 1.0 1.00 0.02 0.02) = 0.000% T QB ARG+ 115 - HA GLU- 89 46.75 +/- 8.87 0.020% * 0.3117% (0.27 1.0 10.00 0.02 0.02) = 0.000% T QB ARG+ 115 - HA GLU- 98 41.15 +/- 6.32 0.024% * 0.2388% (0.21 1.0 10.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA GLU- 89 18.62 +/- 1.95 0.217% * 0.0222% (0.19 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HA GLU- 89 21.32 +/- 2.57 0.155% * 0.0312% (0.27 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA LEU 37 22.22 +/- 1.34 0.126% * 0.0301% (0.26 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 58 - HA LEU 37 21.59 +/- 1.99 0.143% * 0.0192% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.758, support = 7.31, residual support = 228.7: O T HB2 LEU 37 - HA LEU 37 2.65 +/- 0.17 54.618% * 79.3050% (0.82 10.0 10.00 7.36 229.00) = 90.909% kept O T HG LEU 37 - HA LEU 37 3.51 +/- 0.40 26.712% * 16.0114% (0.17 10.0 10.00 6.89 229.00) = 8.977% kept HD2 LYS+ 34 - HA LEU 37 7.87 +/- 1.06 2.468% * 1.6464% (0.83 1.0 1.00 0.41 0.02) = 0.085% T HB2 LEU 37 - HA GLU- 98 18.45 +/- 6.98 0.592% * 0.7025% (0.72 1.0 10.00 0.02 0.02) = 0.009% T HB2 LEU 37 - HA GLU- 89 19.57 +/- 3.07 0.190% * 0.9171% (0.95 1.0 10.00 0.02 0.02) = 0.004% T HG LEU 37 - HA GLU- 98 19.15 +/- 7.26 1.208% * 0.1418% (0.15 1.0 10.00 0.02 0.02) = 0.004% QB LYS+ 109 - HA LEU 37 31.46 +/-10.22 2.283% * 0.0648% (0.67 1.0 1.00 0.02 0.02) = 0.003% QB ARG+ 78 - HA GLU- 98 20.21 +/- 5.46 2.458% * 0.0599% (0.62 1.0 1.00 0.02 0.02) = 0.003% HD2 LYS+ 33 - HA GLU- 98 18.08 +/- 8.06 3.724% * 0.0179% (0.18 1.0 1.00 0.02 0.02) = 0.001% T HG LEU 37 - HA GLU- 89 20.21 +/- 3.21 0.177% * 0.1852% (0.19 1.0 10.00 0.02 0.02) = 0.001% HD2 LYS+ 33 - HA LEU 37 9.52 +/- 1.58 1.608% * 0.0202% (0.21 1.0 1.00 0.02 0.02) = 0.001% QB ARG+ 78 - HA GLU- 89 15.11 +/- 1.76 0.338% * 0.0782% (0.81 1.0 1.00 0.02 0.02) = 0.001% HD2 LYS+ 34 - HA GLU- 98 19.24 +/- 6.85 0.333% * 0.0710% (0.73 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 37 15.58 +/- 1.59 0.291% * 0.0618% (0.64 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA GLU- 98 17.76 +/- 4.27 0.300% * 0.0548% (0.56 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 34 - HA GLU- 89 20.31 +/- 3.08 0.167% * 0.0927% (0.96 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA GLU- 89 17.73 +/- 2.14 0.211% * 0.0715% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA GLU- 89 20.13 +/- 2.66 0.164% * 0.0917% (0.95 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - HA LEU 37 17.87 +/- 1.10 0.185% * 0.0676% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA GLU- 98 21.41 +/- 4.98 0.173% * 0.0703% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LEU 37 19.86 +/- 1.97 0.145% * 0.0793% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 89 15.31 +/- 3.63 0.527% * 0.0127% (0.13 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA GLU- 98 25.51 +/- 3.75 0.095% * 0.0574% (0.59 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 109 - HA GLU- 89 31.84 +/- 7.93 0.069% * 0.0749% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA GLU- 98 18.08 +/- 4.79 0.532% * 0.0097% (0.10 1.0 1.00 0.02 0.02) = 0.000% HD2 LYS+ 33 - HA GLU- 89 20.00 +/- 2.80 0.147% * 0.0233% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 61 - HA LEU 37 17.07 +/- 2.70 0.286% * 0.0109% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.368, support = 2.57, residual support = 15.7: O QG GLU- 98 - HA GLU- 98 2.55 +/- 0.55 47.143% * 26.4143% (0.36 10.0 1.00 1.91 7.09) = 59.225% kept O QG GLU- 89 - HA GLU- 89 2.90 +/- 0.43 34.901% * 16.5437% (0.21 10.0 1.00 2.32 10.76) = 27.461% kept T HB2 GLU- 36 - HA LEU 37 5.43 +/- 0.19 5.012% * 55.7376% (0.72 1.0 10.00 6.07 64.32) = 13.287% kept T HB2 GLU- 36 - HA GLU- 89 16.45 +/- 3.50 0.323% * 0.6446% (0.84 1.0 10.00 0.02 0.02) = 0.010% QG GLU- 98 - HA LEU 37 16.33 +/- 7.36 3.832% * 0.0313% (0.41 1.0 1.00 0.02 0.02) = 0.006% QG GLU- 101 - HA GLU- 98 8.45 +/- 1.16 1.749% * 0.0234% (0.30 1.0 1.00 0.02 0.02) = 0.002% QG GLU- 101 - HA GLU- 89 18.13 +/- 5.84 1.006% * 0.0305% (0.40 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 19 - HA GLU- 98 23.80 +/- 7.86 1.244% * 0.0176% (0.23 1.0 1.00 0.02 0.02) = 0.001% HB ILE 48 - HA GLU- 89 14.86 +/- 1.89 0.291% * 0.0737% (0.96 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 36 - HA GLU- 98 17.58 +/- 6.03 0.423% * 0.0494% (0.64 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 101 - HA LEU 37 18.52 +/- 6.73 0.707% * 0.0264% (0.34 1.0 1.00 0.02 0.02) = 0.001% HB ILE 48 - HA LEU 37 14.66 +/- 1.61 0.272% * 0.0637% (0.83 1.0 1.00 0.02 0.02) = 0.001% HB ILE 48 - HA GLU- 98 17.56 +/- 3.69 0.278% * 0.0564% (0.73 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 98 - HA GLU- 89 15.15 +/- 3.56 0.411% * 0.0362% (0.47 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 89 - HA GLU- 98 14.82 +/- 3.28 0.454% * 0.0127% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HA LEU 37 16.45 +/- 1.84 0.202% * 0.0198% (0.26 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HA LEU 37 15.20 +/- 1.72 0.278% * 0.0143% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HA LEU 37 15.35 +/- 0.88 0.215% * 0.0143% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA LEU 37 18.14 +/- 1.28 0.137% * 0.0198% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HA GLU- 89 21.28 +/- 3.18 0.110% * 0.0229% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA LEU 37 16.91 +/- 1.94 0.162% * 0.0143% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 98 23.04 +/- 5.34 0.131% * 0.0176% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 98 22.07 +/- 5.86 0.166% * 0.0127% (0.16 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 98 21.44 +/- 5.61 0.158% * 0.0127% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 68 - HA GLU- 89 22.78 +/- 2.12 0.075% * 0.0229% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HA GLU- 89 21.26 +/- 2.41 0.085% * 0.0165% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HA GLU- 89 23.46 +/- 2.19 0.063% * 0.0165% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HA LEU 37 22.07 +/- 1.58 0.081% * 0.0113% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 98 27.47 +/- 5.37 0.055% * 0.0100% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG2 GLU- 3 - HA GLU- 89 28.15 +/- 1.64 0.037% * 0.0130% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.671, support = 5.05, residual support = 86.2: HG LEU 37 - HA VAL 38 4.14 +/- 1.03 41.188% * 52.0658% (0.80 1.00 5.17 93.53) = 77.547% kept HB2 LEU 37 - HA VAL 38 5.44 +/- 0.32 19.290% * 20.8934% (0.25 1.00 6.71 93.53) = 14.574% kept T HD2 LYS+ 34 - HA VAL 38 7.53 +/- 2.10 13.288% * 14.6120% (0.14 10.00 0.83 0.38) = 7.021% kept T HD2 LYS+ 33 - HA VAL 38 12.08 +/- 1.65 1.871% * 10.0515% (0.80 10.00 0.10 0.02) = 0.680% kept T HD2 LYS+ 33 - HB3 SER 45 11.42 +/- 3.17 3.762% * 0.6247% (0.25 10.00 0.02 0.02) = 0.085% QB LYS+ 92 - HA VAL 38 18.41 +/- 5.95 8.095% * 0.1750% (0.69 1.00 0.02 0.02) = 0.051% QD LYS+ 109 - HA VAL 38 32.93 +/-10.51 2.489% * 0.1542% (0.61 1.00 0.02 0.02) = 0.014% QB LYS+ 92 - HB3 SER 45 12.17 +/- 3.01 3.208% * 0.0543% (0.22 1.00 0.02 0.02) = 0.006% T HB3 LEU 71 - HA VAL 38 19.81 +/- 1.98 0.418% * 0.3113% (0.12 10.00 0.02 0.02) = 0.005% HB VAL 4 - HA VAL 38 16.22 +/- 1.83 0.744% * 0.1615% (0.64 1.00 0.02 0.02) = 0.004% T HD2 LYS+ 34 - HB3 SER 45 14.76 +/- 1.21 0.881% * 0.1097% (0.04 10.00 0.02 0.02) = 0.003% HG LEU 37 - HB3 SER 45 14.00 +/- 1.46 1.299% * 0.0625% (0.25 1.00 0.02 0.02) = 0.003% T HB3 LEU 71 - HB3 SER 45 18.07 +/- 2.19 0.528% * 0.0966% (0.04 10.00 0.02 0.02) = 0.002% HB2 LEU 37 - HB3 SER 45 12.50 +/- 1.64 2.066% * 0.0193% (0.08 1.00 0.02 0.02) = 0.001% QD LYS+ 109 - HB3 SER 45 30.91 +/- 9.26 0.460% * 0.0478% (0.19 1.00 0.02 0.02) = 0.001% QB LYS+ 119 - HA VAL 38 57.16 +/-13.65 0.063% * 0.1947% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 4 - HB3 SER 45 23.83 +/- 1.60 0.213% * 0.0501% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - HA VAL 38 60.56 +/-14.16 0.051% * 0.1947% (0.77 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - HB3 SER 45 54.56 +/-11.57 0.046% * 0.0604% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - HB3 SER 45 57.84 +/-12.34 0.041% * 0.0604% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.13 A, kept. Peak 1854 (1.73, 0.86, 23.43 ppm): 13 chemical-shift based assignments, quality = 0.109, support = 6.49, residual support = 228.8: O T HG LEU 37 - QD2 LEU 37 2.10 +/- 0.02 60.374% * 49.3729% (0.11 10.0 10.00 6.23 229.00) = 68.222% kept O T HB2 LEU 37 - QD2 LEU 37 2.85 +/- 0.40 28.055% * 49.3729% (0.11 10.0 10.00 7.06 229.00) = 31.702% kept HD2 LYS+ 34 - QD2 LEU 37 6.09 +/- 1.57 5.931% * 0.5198% (0.08 1.0 1.00 0.29 0.02) = 0.071% HD2 LYS+ 33 - QD2 LEU 37 8.59 +/- 2.20 1.687% * 0.0544% (0.12 1.0 1.00 0.02 0.02) = 0.002% T HB3 LEU 71 - QD2 LEU 37 16.74 +/- 1.90 0.134% * 0.3310% (0.07 1.0 10.00 0.02 0.02) = 0.001% T QD1 LEU 71 - QD2 LEU 37 13.03 +/- 1.60 0.292% * 0.1514% (0.03 1.0 10.00 0.02 0.02) = 0.001% QB LYS+ 92 - QD2 LEU 37 15.96 +/- 5.06 0.979% * 0.0305% (0.07 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 109 - QD2 LEU 37 26.75 +/- 8.72 1.415% * 0.0170% (0.04 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 109 - QD2 LEU 37 27.23 +/- 8.58 0.632% * 0.0232% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB VAL 4 - QD2 LEU 37 13.90 +/- 2.31 0.295% * 0.0255% (0.06 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 78 - QD2 LEU 37 15.09 +/- 1.46 0.174% * 0.0189% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 119 - QD2 LEU 37 47.19 +/-11.25 0.018% * 0.0412% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 120 - QD2 LEU 37 50.02 +/-11.64 0.014% * 0.0412% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.83 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 = 0.473, support = 0.0773, residual support = 0.02: HA LYS+ 99 - QG1 VAL 97 5.89 +/- 1.16 22.786% * 4.9596% (0.03 0.23 0.02) = 26.779% kept HB THR 85 - QG2 VAL 38 12.68 +/- 2.30 5.823% * 10.8835% (0.77 0.02 0.02) = 15.017% kept HA GLU- 101 - QG2 VAL 38 17.61 +/- 6.38 4.707% * 12.8573% (0.91 0.02 0.02) = 14.340% kept HA GLU- 94 - QG2 VAL 38 16.20 +/- 5.36 6.743% * 8.7926% (0.62 0.02 0.02) = 14.049% kept HA LYS+ 99 - QG2 VAL 38 16.12 +/- 6.05 4.443% * 6.0936% (0.43 0.02 0.02) = 6.415% kept HA LYS+ 92 - QG2 VAL 38 15.75 +/- 4.34 3.923% * 6.0936% (0.43 0.02 0.02) = 5.664% kept HA MET 26 - QG2 VAL 38 12.96 +/- 1.55 2.389% * 8.7926% (0.62 0.02 0.02) = 4.977% kept HA GLU- 3 - QG2 VAL 38 16.48 +/- 1.80 1.047% * 13.3227% (0.95 0.02 0.02) = 3.304% kept HA GLU- 94 - QG1 VAL 97 6.51 +/- 1.81 16.990% * 0.6116% (0.04 0.02 0.02) = 2.462% kept HB THR 85 - QG1 VAL 97 13.48 +/- 5.61 9.241% * 0.7571% (0.05 0.02 0.02) = 1.658% kept HA GLU- 101 - QG1 VAL 97 9.09 +/- 1.44 7.002% * 0.8944% (0.06 0.02 0.02) = 1.484% kept HA LEU 71 - QG2 VAL 38 16.54 +/- 1.84 1.110% * 3.7790% (0.27 0.02 0.02) = 0.994% kept HB THR 2 - QG2 VAL 38 19.10 +/- 1.81 0.686% * 6.0936% (0.43 0.02 0.02) = 0.990% kept HA LYS+ 92 - QG1 VAL 97 8.72 +/- 2.31 8.062% * 0.4239% (0.03 0.02 0.02) = 0.810% kept HA ALA 116 - QG2 VAL 38 46.85 +/-12.73 0.190% * 12.5468% (0.89 0.02 0.02) = 0.565% kept HA LEU 71 - QG1 VAL 97 18.57 +/- 4.95 2.798% * 0.2629% (0.02 0.02 0.02) = 0.174% kept HA MET 26 - QG1 VAL 97 19.12 +/- 5.66 1.195% * 0.6116% (0.04 0.02 0.02) = 0.173% kept HA GLU- 3 - QG1 VAL 97 24.28 +/- 4.88 0.405% * 0.9268% (0.07 0.02 0.02) = 0.089% HB THR 2 - QG1 VAL 97 26.64 +/- 5.55 0.367% * 0.4239% (0.03 0.02 0.02) = 0.037% HA ALA 116 - QG1 VAL 97 41.68 +/- 6.76 0.094% * 0.8728% (0.06 0.02 0.02) = 0.019% Distance limit 3.69 A violated in 7 structures by 1.09 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 1856 (7.34, 3.88, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.789, support = 8.1, residual support = 116.4: O HN VAL 38 - HA VAL 38 2.80 +/- 0.06 70.574% * 81.2556% (0.79 10.0 8.17 119.24) = 97.587% kept HN THR 41 - HA VAL 38 5.93 +/- 0.50 7.925% * 17.1216% (0.64 1.0 5.22 1.10) = 2.309% kept QE PHE 16 - HA VAL 38 10.40 +/- 3.58 3.993% * 0.6654% (0.58 1.0 0.22 0.02) = 0.045% HD22 ASN 12 - HB3 SER 45 7.02 +/- 1.64 10.430% * 0.2286% (0.19 1.0 0.24 0.02) = 0.041% HN THR 41 - HB3 SER 45 10.01 +/- 0.77 1.610% * 0.4910% (0.20 1.0 0.48 1.62) = 0.013% HN THR 14 - HB3 SER 45 11.25 +/- 1.27 1.233% * 0.1110% (0.06 1.0 0.35 0.02) = 0.002% HD22 ASN 12 - HA VAL 38 14.20 +/- 2.96 0.867% * 0.0627% (0.61 1.0 0.02 0.02) = 0.001% HN THR 14 - HA VAL 38 12.26 +/- 3.76 1.892% * 0.0204% (0.20 1.0 0.02 0.02) = 0.001% HN VAL 38 - HB3 SER 45 12.54 +/- 0.95 0.843% * 0.0252% (0.25 1.0 0.02 0.02) = 0.000% QE PHE 16 - HB3 SER 45 14.98 +/- 2.17 0.632% * 0.0185% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.42 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 = 0.376, support = 6.07, residual support = 64.5: O HN SER 45 - HB3 SER 45 3.49 +/- 0.39 60.681% * 41.5965% (0.24 10.0 6.03 56.89) = 71.628% kept HN LEU 37 - HA VAL 38 5.22 +/- 0.15 19.476% * 44.9940% (0.76 1.0 6.71 93.53) = 24.867% kept HN GLU- 36 - HA VAL 38 6.55 +/- 0.20 9.930% * 11.0980% (0.52 1.0 2.42 15.07) = 3.127% kept HN SER 45 - HA VAL 38 11.73 +/- 1.71 5.876% * 2.2414% (0.76 1.0 0.33 0.02) = 0.374% kept HN LEU 37 - HB3 SER 45 11.41 +/- 0.82 1.852% * 0.0416% (0.24 1.0 0.02 0.02) = 0.002% HN GLU- 36 - HB3 SER 45 10.85 +/- 0.82 2.185% * 0.0284% (0.16 1.0 0.02 0.02) = 0.002% Distance limit 3.64 A violated in 0 structures by 0.01 A, kept. Peak 1858 (8.31, 3.88, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.717, support = 8.18, residual support = 86.1: O HN VAL 39 - HA VAL 38 3.55 +/- 0.03 68.783% * 99.0976% (0.72 10.0 8.19 86.14) = 99.906% kept HN ASP- 83 - HB3 SER 45 6.29 +/- 0.90 15.031% * 0.3917% (0.06 1.0 1.03 0.02) = 0.086% HN MET 102 - HA VAL 38 21.92 +/- 8.14 2.102% * 0.0885% (0.64 1.0 0.02 0.02) = 0.003% HN VAL 39 - HB3 SER 45 11.58 +/- 1.16 2.170% * 0.0308% (0.22 1.0 0.02 0.02) = 0.001% HN LEU 28 - HA VAL 38 16.89 +/- 0.78 0.653% * 0.0923% (0.67 1.0 0.02 0.02) = 0.001% HN SER 103 - HA VAL 38 23.70 +/- 7.66 1.958% * 0.0246% (0.18 1.0 0.02 0.02) = 0.001% HN GLU- 101 - HA VAL 38 20.86 +/- 7.79 1.852% * 0.0246% (0.18 1.0 0.02 0.02) = 0.001% HN ASP- 83 - HA VAL 38 13.68 +/- 2.25 1.583% * 0.0246% (0.18 1.0 0.02 0.02) = 0.001% HN MET 102 - HB3 SER 45 19.89 +/- 6.34 1.287% * 0.0275% (0.20 1.0 0.02 0.02) = 0.001% HN LEU 28 - HB3 SER 45 15.95 +/- 1.58 0.842% * 0.0286% (0.21 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 38 24.22 +/- 1.61 0.227% * 0.0759% (0.55 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HB3 SER 45 19.11 +/- 6.18 1.833% * 0.0076% (0.06 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB3 SER 45 23.01 +/- 1.19 0.260% * 0.0236% (0.17 1.0 0.02 0.02) = 0.000% HN SER 103 - HB3 SER 45 21.59 +/- 6.28 0.744% * 0.0076% (0.06 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA VAL 38 44.30 +/-11.94 0.168% * 0.0246% (0.18 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HA VAL 38 24.88 +/- 1.89 0.212% * 0.0170% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HB3 SER 45 24.60 +/- 1.32 0.213% * 0.0053% (0.04 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB3 SER 45 42.05 +/- 9.88 0.082% * 0.0076% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.58 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 = 34.3: HA LEU 35 - HB VAL 38 2.77 +/- 0.82 75.076% * 97.3041% (0.80 3.25 34.33) = 99.951% kept HA LYS+ 109 - HB VAL 38 36.76 +/-11.59 3.515% * 0.2693% (0.36 0.02 0.02) = 0.013% HA GLU- 94 - HB VAL 38 19.26 +/- 5.96 3.968% * 0.1670% (0.22 0.02 0.02) = 0.009% HB THR 62 - HB VAL 38 17.99 +/- 2.86 0.814% * 0.5682% (0.76 0.02 0.02) = 0.006% HB THR 62 - HB VAL 97 18.47 +/- 7.16 2.505% * 0.1300% (0.17 0.02 0.02) = 0.004% HA GLU- 94 - HB VAL 97 7.93 +/- 2.14 6.467% * 0.0382% (0.05 0.02 0.02) = 0.003% HA MET 26 - HB VAL 38 14.47 +/- 1.51 1.125% * 0.1670% (0.22 0.02 0.02) = 0.003% HA LEU 71 - HB VAL 38 19.29 +/- 1.86 0.446% * 0.3886% (0.52 0.02 0.02) = 0.002% HA THR 111 - HB VAL 38 42.62 +/-11.58 0.398% * 0.3886% (0.52 0.02 0.02) = 0.002% HA LEU 35 - HB VAL 97 19.21 +/- 5.48 0.943% * 0.1371% (0.18 0.02 0.02) = 0.002% HB2 SER 27 - HB VAL 38 15.52 +/- 0.91 0.706% * 0.1337% (0.18 0.02 0.02) = 0.001% HB2 SER 27 - HB VAL 97 20.98 +/- 8.01 2.600% * 0.0306% (0.04 0.02 0.02) = 0.001% HA LEU 71 - HB VAL 97 22.47 +/- 6.14 0.631% * 0.0889% (0.12 0.02 0.02) = 0.001% HA MET 26 - HB VAL 97 23.02 +/- 6.94 0.616% * 0.0382% (0.05 0.02 0.02) = 0.000% HA LYS+ 109 - HB VAL 97 30.60 +/- 4.97 0.124% * 0.0616% (0.08 0.02 0.02) = 0.000% HA THR 111 - HB VAL 97 36.32 +/- 5.46 0.068% * 0.0889% (0.12 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.14 A, kept. Peak 1860 (7.34, 2.06, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.778, support = 7.14, residual support = 117.9: O HN VAL 38 - HB VAL 38 2.10 +/- 0.23 86.394% * 79.8851% (0.78 10.0 7.17 119.24) = 98.844% kept HN THR 41 - HB VAL 38 6.18 +/- 0.42 4.032% * 18.8125% (0.78 1.0 4.71 1.10) = 1.086% kept QE PHE 16 - HB VAL 38 10.28 +/- 3.64 4.096% * 1.1575% (0.39 1.0 0.57 0.02) = 0.068% HN THR 14 - HB VAL 38 11.39 +/- 4.07 1.281% * 0.0371% (0.36 1.0 0.02 0.02) = 0.001% HD22 ASN 12 - HB VAL 38 13.02 +/- 3.25 0.788% * 0.0436% (0.42 1.0 0.02 0.02) = 0.000% QE PHE 16 - HB VAL 97 19.15 +/- 7.08 1.548% * 0.0092% (0.09 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HB VAL 97 15.91 +/- 3.93 0.877% * 0.0100% (0.10 1.0 0.02 0.02) = 0.000% HN THR 41 - HB VAL 97 18.61 +/- 6.59 0.468% * 0.0183% (0.18 1.0 0.02 0.02) = 0.000% HN VAL 38 - HB VAL 97 19.14 +/- 6.32 0.289% * 0.0183% (0.18 1.0 0.02 0.02) = 0.000% HN THR 14 - HB VAL 97 18.81 +/- 3.86 0.226% * 0.0085% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.14 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 = 7.65, residual support = 86.1: HN VAL 39 - HB VAL 38 3.32 +/- 0.25 77.340% * 98.7506% (0.72 7.66 86.14) = 99.979% kept HN MET 102 - HB VAL 38 21.66 +/- 7.50 1.857% * 0.2303% (0.65 0.02 0.02) = 0.006% HN LEU 28 - HB VAL 38 14.56 +/- 0.81 1.005% * 0.2403% (0.67 0.02 0.02) = 0.003% HN SER 103 - HB VAL 38 23.45 +/- 7.20 2.688% * 0.0640% (0.18 0.02 0.02) = 0.002% HN ASP- 83 - HB VAL 38 12.45 +/- 2.15 2.281% * 0.0640% (0.18 0.02 0.02) = 0.002% HN VAL 39 - HB VAL 97 18.87 +/- 6.45 2.152% * 0.0590% (0.17 0.02 0.02) = 0.002% HN MET 102 - HB VAL 97 12.28 +/- 1.86 2.270% * 0.0527% (0.15 0.02 0.02) = 0.002% HN GLU- 101 - HB VAL 38 20.75 +/- 6.86 1.381% * 0.0640% (0.18 0.02 0.02) = 0.001% HN LEU 28 - HB VAL 97 20.05 +/- 6.76 1.477% * 0.0550% (0.15 0.02 0.02) = 0.001% HN GLN 56 - HB VAL 38 21.94 +/- 1.89 0.313% * 0.1976% (0.55 0.02 0.02) = 0.001% HN GLU- 101 - HB VAL 97 11.34 +/- 1.40 2.428% * 0.0147% (0.04 0.02 0.02) = 0.000% HN ASP- 83 - HB VAL 97 16.62 +/- 4.10 1.776% * 0.0147% (0.04 0.02 0.02) = 0.000% HN SER 103 - HB VAL 97 14.78 +/- 2.50 1.686% * 0.0147% (0.04 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 38 44.23 +/-12.07 0.262% * 0.0640% (0.18 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 97 24.97 +/- 5.78 0.357% * 0.0452% (0.13 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 38 22.64 +/- 2.13 0.291% * 0.0444% (0.12 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 97 26.12 +/- 6.26 0.364% * 0.0102% (0.03 0.02 0.02) = 0.000% HN ASP- 112 - HB VAL 97 38.04 +/- 5.83 0.072% * 0.0147% (0.04 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.23 A, kept. Peak 1862 (7.34, 0.89, 62.90 ppm): 10 chemical-shift based assignments, quality = 0.927, support = 6.91, residual support = 104.0: HN VAL 38 - QG2 VAL 38 3.00 +/- 0.52 50.251% * 56.2002% (0.93 7.20 119.24) = 87.114% kept HN THR 41 - QG2 VAL 38 5.54 +/- 0.46 9.630% * 40.7106% (0.93 5.22 1.10) = 12.093% kept QE PHE 16 - QG2 VAL 38 7.91 +/- 3.22 9.056% * 2.6192% (0.47 0.67 0.02) = 0.732% kept HD22 ASN 12 - QG2 VAL 38 10.71 +/- 3.28 3.095% * 0.3595% (0.51 0.08 0.02) = 0.034% HN THR 14 - QG2 VAL 38 8.87 +/- 4.02 10.243% * 0.0725% (0.43 0.02 0.02) = 0.023% QE PHE 16 - QG1 VAL 97 15.82 +/- 6.33 9.882% * 0.0055% (0.03 0.02 0.02) = 0.002% HN THR 41 - QG1 VAL 97 15.29 +/- 5.91 3.373% * 0.0109% (0.06 0.02 0.02) = 0.001% HN VAL 38 - QG1 VAL 97 15.74 +/- 5.72 1.709% * 0.0109% (0.06 0.02 0.02) = 0.001% HD22 ASN 12 - QG1 VAL 97 13.07 +/- 3.24 2.026% * 0.0059% (0.04 0.02 0.02) = 0.000% HN THR 14 - QG1 VAL 97 15.55 +/- 3.51 0.736% * 0.0050% (0.03 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.0497, support = 3.33, residual support = 37.0: HN VAL 97 - QG1 VAL 97 2.71 +/- 0.48 97.301% * 83.3430% (0.05 3.34 37.07) = 99.799% kept HN VAL 97 - QG2 VAL 38 16.17 +/- 5.48 1.697% * 7.1768% (0.70 0.02 0.02) = 0.150% kept HN GLY 53 - QG2 VAL 38 18.11 +/- 1.70 0.432% * 8.8637% (0.87 0.02 0.02) = 0.047% HN GLY 53 - QG1 VAL 97 21.02 +/- 4.84 0.570% * 0.6166% (0.06 0.02 0.02) = 0.004% Distance limit 3.48 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 = 8.25, residual support = 86.1: HN VAL 39 - QG2 VAL 38 2.81 +/- 0.47 69.848% * 98.8593% (0.97 8.25 86.14) = 99.975% kept HN GLU- 101 - QG2 VAL 38 17.47 +/- 6.26 4.179% * 0.1074% (0.43 0.02 0.02) = 0.007% HN MET 102 - QG2 VAL 38 18.32 +/- 6.64 2.961% * 0.1261% (0.51 0.02 0.02) = 0.005% HN LEU 28 - QG2 VAL 38 12.91 +/- 0.88 0.982% * 0.2375% (0.96 0.02 0.02) = 0.003% HN ASP- 83 - QG2 VAL 38 10.19 +/- 2.67 2.157% * 0.1074% (0.43 0.02 0.02) = 0.003% HN GLN 56 - QG2 VAL 38 18.14 +/- 1.91 0.327% * 0.2212% (0.89 0.02 0.02) = 0.001% HN VAL 39 - QG1 VAL 97 15.49 +/- 5.91 3.777% * 0.0167% (0.07 0.02 0.02) = 0.001% HN ASP- 105 - QG2 VAL 38 23.04 +/- 7.45 1.457% * 0.0420% (0.17 0.02 0.02) = 0.001% HN ASN 88 - QG2 VAL 38 13.32 +/- 3.05 0.939% * 0.0420% (0.17 0.02 0.02) = 0.001% HN ASP- 112 - QG2 VAL 38 37.09 +/-10.53 0.342% * 0.1074% (0.43 0.02 0.02) = 0.001% HN GLU- 3 - QG2 VAL 38 15.84 +/- 1.80 0.559% * 0.0598% (0.24 0.02 0.02) = 0.000% HN LEU 28 - QG1 VAL 97 16.62 +/- 5.25 1.994% * 0.0165% (0.07 0.02 0.02) = 0.000% HN MET 102 - QG1 VAL 97 9.99 +/- 1.70 2.618% * 0.0088% (0.04 0.02 0.02) = 0.000% HN GLU- 101 - QG1 VAL 97 9.39 +/- 1.48 2.946% * 0.0075% (0.03 0.02 0.02) = 0.000% HN GLN 56 - QG1 VAL 97 20.75 +/- 4.78 0.824% * 0.0154% (0.06 0.02 0.02) = 0.000% HN ASP- 83 - QG1 VAL 97 13.62 +/- 3.37 1.177% * 0.0075% (0.03 0.02 0.02) = 0.000% HN ASN 88 - QG1 VAL 97 13.22 +/- 3.59 1.767% * 0.0029% (0.01 0.02 0.02) = 0.000% HN ASP- 105 - QG1 VAL 97 15.80 +/- 3.45 0.862% * 0.0029% (0.01 0.02 0.02) = 0.000% HN GLU- 3 - QG1 VAL 97 23.62 +/- 5.27 0.215% * 0.0042% (0.02 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 97 31.36 +/- 4.76 0.069% * 0.0075% (0.03 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.03 A, kept. Peak 1865 (8.31, 1.00, 63.22 ppm): 27 chemical-shift based assignments, quality = 0.893, support = 6.7, residual support = 85.9: HN VAL 39 - QG1 VAL 38 4.28 +/- 0.13 41.145% * 96.0066% (0.89 6.73 86.14) = 99.667% kept HN LEU 28 - QG2 THR 62 8.24 +/- 1.08 7.586% * 0.9141% (0.57 0.10 18.81) = 0.175% kept HN MET 102 - QG1 VAL 38 18.43 +/- 6.82 4.826% * 0.2549% (0.80 0.02 0.02) = 0.031% HN MET 102 - QG2 THR 62 19.35 +/- 5.85 5.072% * 0.1755% (0.55 0.02 0.02) = 0.022% HN MET 102 - QG2 THR 106 12.48 +/- 2.04 2.526% * 0.2358% (0.74 0.02 0.02) = 0.015% HN SER 103 - QG1 VAL 38 19.94 +/- 6.54 7.004% * 0.0709% (0.22 0.02 0.02) = 0.013% HN LEU 28 - QG1 VAL 38 13.21 +/- 0.86 1.478% * 0.2659% (0.83 0.02 0.02) = 0.010% HN SER 103 - QG2 THR 106 10.78 +/- 2.04 4.474% * 0.0656% (0.21 0.02 0.02) = 0.007% HN GLN 56 - QG2 THR 62 12.84 +/- 1.44 1.703% * 0.1505% (0.47 0.02 0.02) = 0.006% HN LEU 28 - QG2 THR 106 26.65 +/- 7.94 1.006% * 0.2460% (0.77 0.02 0.02) = 0.006% HN GLN 56 - QG2 THR 106 31.05 +/-10.60 1.199% * 0.2023% (0.63 0.02 0.02) = 0.006% HN VAL 39 - QG2 THR 62 15.23 +/- 1.79 1.092% * 0.1965% (0.62 0.02 0.02) = 0.005% HN ASP- 83 - QG1 VAL 38 11.67 +/- 1.95 2.816% * 0.0709% (0.22 0.02 0.02) = 0.005% HN GLU- 101 - QG1 VAL 38 17.69 +/- 6.30 2.811% * 0.0709% (0.22 0.02 0.02) = 0.005% HN ASP- 83 - QG2 THR 62 10.82 +/- 2.04 3.721% * 0.0488% (0.15 0.02 0.02) = 0.005% HN VAL 39 - QG2 THR 106 25.53 +/- 8.16 0.533% * 0.2641% (0.83 0.02 0.02) = 0.004% HN GLN 56 - QG1 VAL 38 18.70 +/- 1.77 0.536% * 0.2187% (0.69 0.02 0.02) = 0.003% HN GLU- 101 - QG2 THR 62 19.37 +/- 5.15 2.202% * 0.0488% (0.15 0.02 0.02) = 0.003% HN GLU- 101 - QG2 THR 106 15.00 +/- 2.63 1.503% * 0.0656% (0.21 0.02 0.02) = 0.002% HN ASP- 112 - QG2 THR 106 14.35 +/- 1.43 1.124% * 0.0656% (0.21 0.02 0.02) = 0.002% HN ASP- 55 - QG2 THR 106 31.84 +/-11.09 1.533% * 0.0454% (0.14 0.02 0.02) = 0.002% HN SER 103 - QG2 THR 62 20.98 +/- 5.77 1.205% * 0.0488% (0.15 0.02 0.02) = 0.001% HN ASP- 83 - QG2 THR 106 24.85 +/- 7.16 0.672% * 0.0656% (0.21 0.02 0.02) = 0.001% HN ASP- 55 - QG2 THR 62 14.28 +/- 1.57 1.254% * 0.0338% (0.11 0.02 0.02) = 0.001% HN ASP- 55 - QG1 VAL 38 19.17 +/- 1.95 0.507% * 0.0491% (0.15 0.02 0.02) = 0.001% HN ASP- 112 - QG2 THR 62 37.81 +/- 9.99 0.302% * 0.0488% (0.15 0.02 0.02) = 0.000% HN ASP- 112 - QG1 VAL 38 37.26 +/-10.11 0.169% * 0.0709% (0.22 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.71 A, kept. Peak 1866 (8.03, 1.00, 63.22 ppm): 18 chemical-shift based assignments, quality = 0.449, support = 1.34, residual support = 26.6: HN LEU 35 - QG1 VAL 38 5.51 +/- 0.76 28.222% * 48.2995% (0.31 1.62 34.33) = 77.425% kept HN ASP- 44 - QG1 VAL 38 9.44 +/- 1.56 8.933% * 38.7263% (0.99 0.40 0.21) = 19.651% kept HN LYS+ 92 - QG1 VAL 38 16.67 +/- 4.72 6.896% * 1.7308% (0.89 0.02 0.02) = 0.678% kept HN LYS+ 92 - QG2 THR 62 11.59 +/- 3.65 8.055% * 1.1916% (0.62 0.02 0.02) = 0.545% kept HN LYS+ 92 - QG2 THR 106 22.28 +/- 6.81 5.111% * 1.6013% (0.83 0.02 0.02) = 0.465% kept HN ASP- 44 - QG2 THR 62 11.72 +/- 2.46 5.212% * 1.3169% (0.68 0.02 0.02) = 0.390% kept HN LYS+ 109 - QG2 THR 106 7.00 +/- 1.07 17.252% * 0.3127% (0.16 0.02 0.02) = 0.306% kept HN PHE 91 - QG2 THR 62 11.74 +/- 3.42 6.246% * 0.3313% (0.17 0.02 0.02) = 0.118% kept HN PHE 91 - QG2 THR 106 23.60 +/- 6.83 3.601% * 0.4452% (0.23 0.02 0.02) = 0.091% HN LEU 35 - QG2 THR 62 12.14 +/- 1.46 3.067% * 0.4101% (0.21 0.02 0.02) = 0.071% HN PHE 91 - QG1 VAL 38 16.29 +/- 3.44 2.337% * 0.4812% (0.25 0.02 0.02) = 0.064% HN ASP- 44 - QG2 THR 106 24.26 +/- 6.72 0.604% * 1.7697% (0.91 0.02 0.02) = 0.061% HN LEU 35 - QG2 THR 106 25.60 +/- 8.21 1.779% * 0.5511% (0.28 0.02 0.02) = 0.056% HN VAL 114 - QG2 THR 106 19.40 +/- 2.51 0.696% * 0.8005% (0.41 0.02 0.02) = 0.032% HN VAL 114 - QG2 THR 62 42.00 +/-11.02 0.445% * 0.5957% (0.31 0.02 0.02) = 0.015% HN LYS+ 109 - QG1 VAL 38 30.29 +/- 9.20 0.761% * 0.3380% (0.17 0.02 0.02) = 0.015% HN VAL 114 - QG1 VAL 38 41.60 +/-11.37 0.223% * 0.8653% (0.45 0.02 0.02) = 0.011% HN LYS+ 109 - QG2 THR 62 31.12 +/- 9.01 0.559% * 0.2327% (0.12 0.02 0.02) = 0.007% Distance limit 3.86 A violated in 3 structures by 1.05 A, kept. Peak 1867 (7.34, 1.00, 63.22 ppm): 15 chemical-shift based assignments, quality = 0.957, support = 7.12, residual support = 112.1: HN VAL 38 - QG1 VAL 38 3.25 +/- 0.26 58.128% * 67.5116% (0.96 7.41 119.24) = 93.948% kept HN THR 41 - QG1 VAL 38 6.63 +/- 0.35 7.009% * 28.3030% (0.96 3.11 1.10) = 4.749% kept QE PHE 16 - QG1 VAL 38 8.28 +/- 3.55 17.825% * 2.9681% (0.49 0.65 0.02) = 1.267% kept HN THR 14 - QG1 VAL 38 10.21 +/- 3.63 7.879% * 0.0847% (0.45 0.02 0.02) = 0.016% HD22 ASN 12 - QG1 VAL 38 12.11 +/- 2.62 1.889% * 0.0993% (0.52 0.02 0.02) = 0.004% HD22 ASN 12 - QG2 THR 62 11.34 +/- 2.15 2.218% * 0.0684% (0.36 0.02 0.02) = 0.004% HN VAL 38 - QG2 THR 106 25.51 +/- 8.09 0.537% * 0.1686% (0.89 0.02 0.02) = 0.002% HN VAL 38 - QG2 THR 62 15.08 +/- 1.67 0.675% * 0.1254% (0.66 0.02 0.02) = 0.002% HN THR 41 - QG2 THR 62 15.38 +/- 1.96 0.671% * 0.1254% (0.66 0.02 0.02) = 0.002% HN THR 14 - QG2 THR 62 13.95 +/- 1.77 0.904% * 0.0583% (0.31 0.02 0.02) = 0.001% HD22 ASN 12 - QG2 THR 106 24.35 +/- 6.97 0.561% * 0.0919% (0.49 0.02 0.02) = 0.001% HN THR 41 - QG2 THR 106 25.24 +/- 7.84 0.273% * 0.1686% (0.89 0.02 0.02) = 0.001% QE PHE 16 - QG2 THR 106 25.14 +/- 7.60 0.472% * 0.0850% (0.45 0.02 0.02) = 0.001% QE PHE 16 - QG2 THR 62 16.08 +/- 1.64 0.541% * 0.0633% (0.33 0.02 0.02) = 0.001% HN THR 14 - QG2 THR 106 26.53 +/- 7.47 0.418% * 0.0783% (0.41 0.02 0.02) = 0.001% Distance limit 2.91 A violated in 0 structures by 0.27 A, kept. Peak 1868 (4.31, 3.87, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.576, support = 0.02, residual support = 0.02: T HA SER 95 - HA VAL 39 20.24 +/- 6.75 17.608% * 31.7543% (0.55 10.00 0.02 0.02) = 45.497% kept HA VAL 82 - HA VAL 39 11.15 +/- 3.09 42.464% * 4.8652% (0.84 1.00 0.02 0.02) = 16.810% kept T HA ASP- 75 - HA VAL 39 20.01 +/- 1.71 9.140% * 22.0070% (0.38 10.00 0.02 0.02) = 16.367% kept T HA ASP- 55 - HA VAL 39 23.43 +/- 2.97 5.564% * 33.7179% (0.58 10.00 0.02 0.02) = 15.264% kept HB2 SER 27 - HA VAL 39 19.34 +/- 0.97 11.912% * 3.7513% (0.65 1.00 0.02 0.02) = 3.636% kept HA LYS+ 109 - HA VAL 39 36.77 +/-11.64 11.025% * 2.3893% (0.41 1.00 0.02 0.02) = 2.143% kept HA THR 111 - HA VAL 39 42.50 +/-11.76 2.287% * 1.5150% (0.26 1.00 0.02 0.02) = 0.282% kept Distance limit 3.34 A violated in 20 structures by 6.74 A, eliminated. Peak unassigned. Peak 1869 (7.34, 3.87, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.754, support = 5.75, residual support = 60.7: HN VAL 38 - HA VAL 39 5.18 +/- 0.15 29.524% * 48.7864% (0.84 5.74 86.14) = 50.362% kept HN THR 41 - HA VAL 39 4.99 +/- 0.31 32.395% * 41.3525% (0.68 6.03 36.99) = 46.839% kept HN THR 14 - HA VAL 39 9.55 +/- 4.50 13.128% * 3.2046% (0.21 1.50 0.02) = 1.471% kept HD22 ASN 12 - HA VAL 39 11.82 +/- 3.43 4.534% * 6.1657% (0.65 0.94 0.02) = 0.977% kept QE PHE 16 - HA VAL 39 8.85 +/- 4.17 20.419% * 0.4907% (0.62 0.08 0.32) = 0.350% kept Distance limit 4.25 A violated in 0 structures by 0.14 A, kept. Peak 1870 (7.87, 3.87, 63.22 ppm): 3 chemical-shift based assignments, quality = 0.71, support = 6.65, residual support = 76.9: O HN GLY 40 - HA VAL 39 3.46 +/- 0.10 93.220% * 99.8269% (0.71 10.0 6.65 76.93) = 99.996% kept HN VAL 97 - HA VAL 39 19.31 +/- 7.14 6.632% * 0.0536% (0.38 1.0 0.02 0.02) = 0.004% HN LYS+ 118 - HA VAL 39 59.98 +/-16.10 0.149% * 0.1195% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 4.12 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 = 6.84, residual support = 93.4: O HN VAL 39 - HA VAL 39 2.91 +/- 0.03 97.864% * 99.6027% (0.58 10.0 6.84 93.42) = 99.998% kept HN MET 102 - HA VAL 39 21.79 +/- 7.98 0.745% * 0.1399% (0.82 1.0 0.02 0.02) = 0.001% HN SER 103 - HA VAL 39 23.45 +/- 7.70 0.608% * 0.0596% (0.35 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA VAL 39 18.29 +/- 1.12 0.412% * 0.0879% (0.52 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 39 23.79 +/- 2.21 0.194% * 0.0650% (0.38 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HA VAL 39 24.59 +/- 2.40 0.177% * 0.0448% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.593, support = 0.02, residual support = 0.418: HN ALA 13 - HA VAL 39 9.43 +/- 4.40 44.913% * 15.9978% (0.48 0.02 0.97) = 41.925% kept HN GLU- 98 - HA VAL 39 18.83 +/- 7.27 13.346% * 26.0845% (0.78 0.02 0.02) = 20.313% kept HN ARG+ 110 - HA VAL 39 38.56 +/-11.49 11.123% * 27.6975% (0.83 0.02 0.02) = 17.975% kept HN SER 95 - HA VAL 39 19.10 +/- 6.50 13.344% * 17.1388% (0.52 0.02 0.02) = 13.345% kept HN LEU 50 - HA VAL 39 18.29 +/- 1.60 8.045% * 8.7215% (0.26 0.02 0.02) = 4.094% kept HN VAL 4 - HA VAL 39 21.40 +/- 2.10 9.228% * 4.3599% (0.13 0.02 0.02) = 2.348% kept Distance limit 3.87 A violated in 15 structures by 4.18 A, eliminated. Peak unassigned. Peak 1873 (7.34, 1.87, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.476, support = 5.91, residual support = 55.5: HN THR 41 - HB VAL 39 3.99 +/- 0.50 43.402% * 49.6892% (0.48 6.09 36.99) = 60.811% kept HN VAL 38 - HB VAL 39 4.61 +/- 0.42 29.056% * 46.7361% (0.48 5.73 86.14) = 38.291% kept QE PHE 16 - HB VAL 39 9.54 +/- 3.60 8.895% * 3.4100% (0.24 0.83 0.32) = 0.855% kept HN THR 14 - HB VAL 39 8.87 +/- 4.34 11.963% * 0.0758% (0.22 0.02 0.02) = 0.026% HD22 ASN 12 - HB VAL 39 10.22 +/- 3.75 6.685% * 0.0889% (0.26 0.02 0.02) = 0.017% Distance limit 3.86 A violated in 0 structures by 0.05 A, kept. Peak 1874 (7.88, 1.87, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.491, support = 7.62, residual support = 76.9: HN GLY 40 - HB VAL 39 3.54 +/- 0.30 93.969% * 99.7046% (0.49 7.62 76.93) = 99.996% kept HN VAL 97 - HB VAL 39 18.66 +/- 6.21 5.858% * 0.0587% (0.11 0.02 0.02) = 0.004% HN LYS+ 118 - HB VAL 39 59.62 +/-15.71 0.173% * 0.2366% (0.44 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.03 A, kept. Peak 1875 (8.30, 1.87, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.34, support = 7.57, residual support = 93.4: O HN VAL 39 - HB VAL 39 2.30 +/- 0.31 98.762% * 99.6027% (0.34 10.0 7.57 93.42) = 99.999% kept HN MET 102 - HB VAL 39 21.34 +/- 7.47 0.398% * 0.1399% (0.48 1.0 0.02 0.02) = 0.001% HN LEU 28 - HB VAL 39 16.18 +/- 1.34 0.334% * 0.0879% (0.30 1.0 0.02 0.02) = 0.000% HN SER 103 - HB VAL 39 23.05 +/- 7.17 0.262% * 0.0596% (0.20 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB VAL 39 22.40 +/- 2.01 0.130% * 0.0650% (0.22 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HB VAL 39 23.32 +/- 2.16 0.114% * 0.0448% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.01 A, kept. Peak 1876 (7.34, 0.92, 23.10 ppm): 5 chemical-shift based assignments, quality = 0.791, support = 5.5, residual support = 49.5: HN THR 41 - QG1 VAL 39 4.62 +/- 0.90 25.752% * 46.9927% (0.84 6.17 36.99) = 56.218% kept HN VAL 38 - QG1 VAL 39 5.05 +/- 0.51 16.963% * 42.1897% (0.84 5.54 86.14) = 33.245% kept QE PHE 16 - QG1 VAL 39 6.72 +/- 3.35 22.423% * 7.9744% (0.42 2.08 0.32) = 8.307% kept HN THR 14 - QG1 VAL 39 6.34 +/- 3.86 24.381% * 1.3104% (0.39 0.37 0.02) = 1.484% kept HD22 ASN 12 - QG1 VAL 39 8.17 +/- 3.18 10.481% * 1.5327% (0.46 0.37 0.02) = 0.746% kept Distance limit 3.59 A violated in 0 structures by 0.13 A, kept. Peak 1877 (7.68, 0.92, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.656, support = 0.02, residual support = 0.02: HN LYS+ 33 - QG1 VAL 39 9.37 +/- 1.21 72.311% * 44.5772% (0.69 0.02 0.02) = 80.227% kept HN VAL 73 - QG1 VAL 39 16.23 +/- 1.70 15.135% * 38.2403% (0.59 0.02 0.02) = 14.404% kept HN GLY 72 - QG1 VAL 39 17.29 +/- 1.69 12.554% * 17.1825% (0.27 0.02 0.02) = 5.369% kept Distance limit 3.78 A violated in 20 structures by 5.47 A, eliminated. Peak unassigned. Peak 1878 (8.31, 0.92, 23.10 ppm): 9 chemical-shift based assignments, quality = 0.775, support = 6.7, residual support = 93.2: HN VAL 39 - QG1 VAL 39 3.20 +/- 0.36 75.849% * 98.0133% (0.78 6.72 93.42) = 99.769% kept HN ASP- 83 - QG1 VAL 39 7.62 +/- 3.05 16.727% * 0.9633% (0.19 0.27 1.89) = 0.216% kept HN MET 102 - QG1 VAL 39 18.06 +/- 6.28 1.844% * 0.2606% (0.69 0.02 0.02) = 0.006% HN LEU 28 - QG1 VAL 39 14.41 +/- 1.48 0.901% * 0.2718% (0.72 0.02 0.02) = 0.003% HN GLU- 101 - QG1 VAL 39 17.14 +/- 5.88 2.259% * 0.0724% (0.19 0.02 0.02) = 0.002% HN GLN 56 - QG1 VAL 39 18.18 +/- 2.26 0.482% * 0.2235% (0.59 0.02 0.02) = 0.001% HN SER 103 - QG1 VAL 39 19.47 +/- 6.07 0.959% * 0.0724% (0.19 0.02 0.02) = 0.001% HN ASP- 112 - QG1 VAL 39 36.61 +/-10.12 0.549% * 0.0724% (0.19 0.02 0.02) = 0.001% HN ASP- 55 - QG1 VAL 39 18.92 +/- 2.37 0.429% * 0.0502% (0.13 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.26 A, kept. Peak 1879 (7.87, 0.92, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 7.11, residual support = 76.9: HN GLY 40 - QG1 VAL 39 4.09 +/- 0.56 90.852% * 99.5147% (0.72 7.11 76.93) = 99.984% kept HN VAL 97 - QG1 VAL 39 15.76 +/- 5.35 8.813% * 0.1502% (0.39 0.02 0.02) = 0.015% HN LYS+ 118 - QG1 VAL 39 49.89 +/-13.30 0.336% * 0.3351% (0.87 0.02 0.02) = 0.001% Distance limit 4.29 A violated in 0 structures by 0.05 A, kept. Peak 1880 (7.34, 0.84, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.929, support = 7.54, residual support = 43.8: HN THR 41 - QG2 VAL 39 3.40 +/- 1.08 30.236% * 53.3593% (0.97 8.13 36.99) = 79.652% kept HN VAL 38 - QG2 VAL 39 5.21 +/- 0.52 8.674% * 37.3623% (0.97 5.69 86.14) = 16.000% kept HN THR 14 - QG2 THR 10 4.59 +/- 1.43 18.901% * 1.7614% (0.06 4.16 5.54) = 1.644% kept HD22 ASN 12 - QG2 THR 10 5.38 +/- 1.04 11.868% * 2.6221% (0.07 5.28 31.88) = 1.536% kept QE PHE 16 - QG2 VAL 39 8.20 +/- 3.36 5.306% * 2.7454% (0.49 0.83 0.32) = 0.719% kept QE PHE 16 - QG2 THR 10 7.61 +/- 2.01 6.630% * 0.6579% (0.07 1.43 1.83) = 0.215% kept HN THR 41 - QG2 THR 10 9.31 +/- 1.62 3.721% * 0.6799% (0.13 0.75 0.02) = 0.125% kept HN VAL 38 - QG2 THR 10 9.36 +/- 1.52 2.002% * 0.6792% (0.13 0.75 0.02) = 0.067% HN THR 14 - QG2 VAL 39 7.49 +/- 3.98 7.558% * 0.0610% (0.45 0.02 0.02) = 0.023% HD22 ASN 12 - QG2 VAL 39 8.40 +/- 3.60 5.104% * 0.0716% (0.53 0.02 0.02) = 0.018% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 1881 (7.86, 0.84, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.605, support = 7.58, residual support = 76.8: HN GLY 40 - QG2 VAL 39 3.37 +/- 0.67 83.517% * 97.0968% (0.61 7.59 76.93) = 99.803% kept HN GLY 40 - QG2 THR 10 9.62 +/- 1.44 6.296% * 2.1298% (0.08 1.20 0.02) = 0.165% kept HN VAL 97 - QG2 VAL 39 15.59 +/- 5.84 7.849% * 0.2898% (0.69 0.02 0.02) = 0.028% HN LYS+ 118 - QG2 VAL 39 49.69 +/-13.51 0.659% * 0.3894% (0.92 0.02 0.02) = 0.003% HN VAL 97 - QG2 THR 10 14.80 +/- 2.36 1.536% * 0.0402% (0.10 0.02 0.02) = 0.001% HN LYS+ 118 - QG2 THR 10 50.51 +/-12.04 0.142% * 0.0540% (0.13 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.03 A, kept. Peak 1882 (8.32, 0.84, 22.78 ppm): 20 chemical-shift based assignments, quality = 0.97, support = 6.5, residual support = 89.5: HN VAL 39 - QG2 VAL 39 3.21 +/- 0.46 46.235% * 84.0248% (1.00 6.70 93.42) = 95.717% kept HN ASP- 83 - QG2 VAL 39 7.82 +/- 3.43 11.769% * 8.4311% (0.45 1.50 1.89) = 2.445% kept HN ASP- 83 - QG2 THR 10 4.74 +/- 1.08 20.790% * 2.7038% (0.06 3.47 3.17) = 1.385% kept HN ASN 88 - QG2 VAL 39 10.60 +/- 3.64 4.931% * 2.4604% (0.18 1.12 0.71) = 0.299% kept HN VAL 39 - QG2 THR 10 8.66 +/- 1.53 3.865% * 0.8078% (0.14 0.46 0.29) = 0.077% HN ASN 88 - QG2 THR 10 7.68 +/- 1.58 5.235% * 0.4980% (0.02 1.63 2.67) = 0.064% HN LEU 28 - QG2 VAL 39 14.61 +/- 1.38 0.571% * 0.2485% (0.99 0.02 0.02) = 0.003% HN MET 102 - QG2 VAL 39 17.98 +/- 6.82 0.760% * 0.1319% (0.53 0.02 0.02) = 0.002% HN GLU- 101 - QG2 VAL 39 16.96 +/- 6.37 0.858% * 0.1124% (0.45 0.02 0.02) = 0.002% HN GLN 56 - QG2 VAL 39 19.55 +/- 1.93 0.258% * 0.2315% (0.92 0.02 0.02) = 0.001% HN LEU 28 - QG2 THR 10 12.02 +/- 1.46 1.125% * 0.0345% (0.14 0.02 0.02) = 0.001% HN GLN 56 - QG2 THR 10 12.55 +/- 1.33 0.972% * 0.0321% (0.13 0.02 0.02) = 0.001% HN ASP- 112 - QG2 VAL 39 36.43 +/-10.65 0.205% * 0.1124% (0.45 0.02 0.02) = 0.001% HN GLU- 3 - QG2 VAL 39 19.44 +/- 2.43 0.342% * 0.0625% (0.25 0.02 0.02) = 0.001% HN ASP- 105 - QG2 VAL 39 22.71 +/- 7.66 0.273% * 0.0439% (0.18 0.02 0.02) = 0.000% HN MET 102 - QG2 THR 10 17.85 +/- 5.28 0.475% * 0.0183% (0.07 0.02 0.02) = 0.000% HN GLU- 101 - QG2 THR 10 17.35 +/- 4.51 0.430% * 0.0156% (0.06 0.02 0.02) = 0.000% HN ASP- 105 - QG2 THR 10 22.80 +/- 6.87 0.533% * 0.0061% (0.02 0.02 0.02) = 0.000% HN GLU- 3 - QG2 THR 10 18.37 +/- 0.95 0.278% * 0.0087% (0.03 0.02 0.02) = 0.000% HN ASP- 112 - QG2 THR 10 37.12 +/- 9.31 0.092% * 0.0156% (0.06 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.04 A, kept. Peak 1883 (4.26, 0.92, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.749, support = 3.66, residual support = 23.8: HA LEU 35 - QG1 VAL 39 5.74 +/- 1.43 53.686% * 97.8473% (0.75 3.66 23.86) = 99.776% kept HA GLU- 94 - QG1 VAL 39 15.71 +/- 4.93 11.514% * 0.3240% (0.46 0.02 0.02) = 0.071% HB THR 62 - QG1 VAL 39 15.23 +/- 3.11 3.717% * 0.4472% (0.63 0.02 0.02) = 0.032% HA GLU- 101 - QG1 VAL 39 17.31 +/- 6.06 10.870% * 0.1371% (0.19 0.02 0.02) = 0.028% HA LYS+ 109 - QG1 VAL 39 30.60 +/- 9.53 10.750% * 0.1371% (0.19 0.02 0.02) = 0.028% HA MET 26 - QG1 VAL 39 15.31 +/- 2.07 4.433% * 0.3240% (0.46 0.02 0.02) = 0.027% HA LEU 71 - QG1 VAL 39 17.58 +/- 1.95 2.548% * 0.5523% (0.78 0.02 0.02) = 0.027% HA THR 111 - QG1 VAL 39 35.34 +/- 9.66 2.482% * 0.2311% (0.32 0.02 0.02) = 0.011% Distance limit 3.83 A violated in 12 structures by 1.93 A, kept. Peak 1884 (4.50, 0.92, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.652, support = 0.658, residual support = 7.19: T HB THR 11 - QG1 VAL 39 6.23 +/- 4.32 29.808% * 82.5469% (0.69 10.00 0.51 3.66) = 88.485% kept HA THR 41 - QG1 VAL 39 6.24 +/- 1.13 20.254% * 14.6483% (0.32 1.00 1.93 36.99) = 10.670% kept HA ALA 13 - QG1 VAL 39 7.26 +/- 4.02 14.312% * 0.7899% (0.39 1.00 0.09 0.97) = 0.407% kept HA THR 14 - QG1 VAL 39 7.21 +/- 4.11 21.297% * 0.4004% (0.86 1.00 0.02 0.02) = 0.307% kept HA ASP- 90 - QG1 VAL 39 13.52 +/- 4.63 3.146% * 0.3623% (0.78 1.00 0.02 0.02) = 0.041% HA ASP- 93 - QG1 VAL 39 14.35 +/- 4.38 2.962% * 0.3729% (0.80 1.00 0.02 0.02) = 0.040% HA MET 96 - QG1 VAL 39 16.71 +/- 5.41 1.782% * 0.3960% (0.85 1.00 0.02 0.02) = 0.025% HA THR 62 - QG1 VAL 39 14.72 +/- 2.89 1.122% * 0.3087% (0.66 1.00 0.02 0.02) = 0.012% HA ASP- 44 - QG1 VAL 39 9.22 +/- 1.65 4.413% * 0.0623% (0.13 1.00 0.02 0.02) = 0.010% HA PRO 23 - QG1 VAL 39 15.16 +/- 1.81 0.904% * 0.1123% (0.24 1.00 0.02 0.02) = 0.004% Distance limit 3.85 A violated in 0 structures by 0.12 A, kept. Peak 1885 (2.42, 0.84, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.193, support = 1.61, residual support = 2.23: HB3 ASP- 83 - QG2 VAL 39 8.06 +/- 3.54 36.627% * 68.6977% (0.25 1.12 1.89) = 70.645% kept HB3 ASP- 83 - QG2 THR 10 6.65 +/- 1.27 41.110% * 24.5711% (0.03 2.89 3.17) = 28.360% kept HG3 MET 26 - QG2 VAL 39 13.99 +/- 1.83 5.493% * 4.8170% (0.98 0.02 0.02) = 0.743% kept HG3 MET 26 - QG2 THR 10 13.23 +/- 1.80 9.376% * 0.6684% (0.14 0.02 0.02) = 0.176% kept HB3 ASP- 55 - QG2 VAL 39 21.11 +/- 2.84 1.662% * 1.0941% (0.22 0.02 0.02) = 0.051% HB3 ASP- 55 - QG2 THR 10 14.44 +/- 2.09 5.731% * 0.1518% (0.03 0.02 0.02) = 0.024% Distance limit 3.63 A violated in 14 structures by 2.00 A, kept. Not enough quality. Peak unassigned. Peak 1886 (2.85, 0.84, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.343, support = 1.62, residual support = 2.24: HB2 ASP- 83 - QG2 VAL 39 7.61 +/- 3.61 49.130% * 73.4391% (0.45 1.13 1.89) = 72.754% kept HB2 ASP- 83 - QG2 THR 10 6.54 +/- 1.24 50.870% * 26.5609% (0.06 2.93 3.17) = 27.246% kept Distance limit 3.87 A violated in 11 structures by 1.62 A, kept. Peak 1887 (7.32, 4.05, 46.07 ppm): 4 chemical-shift based assignments, quality = 0.845, support = 6.94, residual support = 45.0: O HN THR 41 - HA1 GLY 40 3.28 +/- 0.28 82.673% * 92.5587% (0.85 10.0 6.99 45.42) = 98.852% kept HN VAL 38 - HA1 GLY 40 6.30 +/- 0.45 12.078% * 7.3291% (0.55 1.0 2.43 12.20) = 1.144% kept HN THR 14 - HA1 GLY 40 11.65 +/- 2.67 2.753% * 0.0957% (0.88 1.0 0.02 0.02) = 0.003% HD22 ASN 12 - HA1 GLY 40 12.45 +/- 2.65 2.495% * 0.0165% (0.15 1.0 0.02 0.02) = 0.001% Distance limit 3.88 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 = 5.01, residual support = 27.4: O HN GLY 40 - HA1 GLY 40 2.76 +/- 0.26 92.519% * 99.7717% (0.67 10.0 5.01 27.44) = 99.993% kept HN VAL 97 - HA1 GLY 40 19.24 +/- 7.77 7.446% * 0.0881% (0.59 1.0 0.02 0.02) = 0.007% HN LYS+ 118 - HA1 GLY 40 59.09 +/-15.32 0.035% * 0.1402% (0.94 1.0 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.99, support = 5.66, residual support = 44.3: O HN THR 41 - HA2 GLY 40 3.31 +/- 0.28 78.259% * 83.8888% (1.00 10.0 5.70 45.42) = 96.629% kept HN VAL 38 - HA2 GLY 40 5.88 +/- 0.51 14.296% * 16.0022% (0.83 1.0 4.56 12.20) = 3.367% kept HN THR 14 - HA2 GLY 40 12.26 +/- 2.76 2.359% * 0.0544% (0.65 1.0 0.02 0.02) = 0.002% QE PHE 16 - HA2 GLY 40 11.68 +/- 2.82 3.316% * 0.0259% (0.31 1.0 0.02 0.02) = 0.001% HD22 ASN 12 - HA2 GLY 40 13.20 +/- 2.52 1.770% * 0.0287% (0.34 1.0 0.02 0.02) = 0.001% Distance limit 3.86 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 = 5.36, residual support = 27.4: O HN GLY 40 - HA2 GLY 40 2.58 +/- 0.23 95.852% * 99.7717% (0.69 10.0 5.36 27.44) = 99.996% kept HN VAL 97 - HA2 GLY 40 19.71 +/- 7.56 4.075% * 0.0881% (0.61 1.0 0.02 0.02) = 0.004% HN LYS+ 118 - HA2 GLY 40 59.01 +/-15.57 0.073% * 0.1402% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 3.20 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 17.82 +/- 2.34 100.000% *100.0000% (0.08 0.02 0.02) = 100.000% kept Distance limit 4.13 A violated in 20 structures by 13.68 A, eliminated. Peak unassigned. Peak 1892 (7.33, 3.85, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.446, support = 4.24, residual support = 44.7: O HN THR 41 - HB THR 41 2.93 +/- 0.47 82.509% * 89.5153% (0.45 10.0 4.27 45.12) = 99.000% kept HN VAL 38 - HB THR 41 6.52 +/- 0.99 9.000% * 7.1394% (0.37 1.0 1.91 1.10) = 0.861% kept HN THR 14 - HB THR 41 11.66 +/- 3.60 3.109% * 3.2870% (0.29 1.0 1.13 0.02) = 0.137% kept HD22 ASN 12 - HB THR 41 11.52 +/- 3.76 3.564% * 0.0306% (0.15 1.0 0.02 0.02) = 0.001% QE PHE 16 - HB THR 41 12.41 +/- 2.63 1.818% * 0.0277% (0.14 1.0 0.02 0.02) = 0.001% Distance limit 3.93 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 = 3.66, residual support = 37.2: HN THR 42 - HB THR 41 3.77 +/- 0.65 91.686% * 96.9701% (0.44 3.67 37.32) = 99.764% kept HN LYS+ 34 - HB THR 41 9.99 +/- 1.58 7.711% * 2.7028% (0.14 0.32 0.02) = 0.234% kept HN VAL 73 - HB THR 41 21.73 +/- 2.00 0.602% * 0.3271% (0.27 0.02 0.02) = 0.002% Distance limit 4.10 A violated in 0 structures by 0.14 A, kept. Peak 1894 (0.84, 3.85, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.378, support = 1.89, residual support = 34.4: T QG2 VAL 39 - HB THR 41 4.32 +/- 1.13 37.632% * 59.0160% (0.39 10.00 1.94 36.99) = 89.954% kept QD2 LEU 37 - HB THR 41 5.86 +/- 1.64 25.661% * 3.7335% (0.17 1.00 2.83 28.00) = 3.880% kept T QG2 THR 10 - HB THR 41 10.01 +/- 2.44 4.762% * 17.7851% (0.31 10.00 0.73 0.02) = 3.430% kept T QG2 VAL 84 - HB THR 41 10.35 +/- 1.93 4.242% * 8.5083% (0.44 10.00 0.24 1.46) = 1.462% kept T QG1 VAL 84 - HB THR 41 10.55 +/- 1.58 2.841% * 9.3949% (0.36 10.00 0.33 1.46) = 1.081% kept QG2 ILE 9 - HB THR 41 10.27 +/- 3.25 11.155% * 0.3054% (0.37 1.00 0.10 0.02) = 0.138% kept T QD1 LEU 68 - HB THR 41 14.80 +/- 2.24 1.413% * 0.3149% (0.20 10.00 0.02 0.02) = 0.018% QD1 ILE 9 - HB THR 41 10.77 +/- 3.15 7.095% * 0.0510% (0.33 1.00 0.02 0.02) = 0.015% T HG LEU 71 - HB THR 41 20.70 +/- 1.89 0.381% * 0.6884% (0.44 10.00 0.02 0.02) = 0.011% QG2 ILE 79 - HB THR 41 11.91 +/- 1.80 2.306% * 0.0701% (0.45 1.00 0.02 0.02) = 0.007% T QD1 LEU 50 - HB THR 41 18.26 +/- 2.10 0.577% * 0.1084% (0.07 10.00 0.02 0.02) = 0.003% QD2 LEU 61 - HB THR 41 15.10 +/- 3.02 1.935% * 0.0240% (0.15 1.00 0.02 0.02) = 0.002% Distance limit 3.79 A violated in 0 structures by 0.35 A, kept. Peak 1895 (1.74, 3.85, 28.60 ppm): 13 chemical-shift based assignments, quality = 0.371, support = 1.91, residual support = 20.0: HB2 LEU 37 - HB THR 41 6.13 +/- 1.71 33.952% * 35.5765% (0.42 1.00 2.64 28.00) = 57.657% kept T HD2 LYS+ 34 - HB THR 41 10.27 +/- 2.25 13.401% * 39.6700% (0.36 10.00 0.35 0.02) = 25.376% kept HG LEU 37 - HB THR 41 7.17 +/- 1.71 20.662% * 13.8590% (0.20 1.00 2.17 28.00) = 13.669% kept T HD2 LYS+ 33 - HB THR 41 10.44 +/- 1.40 8.121% * 7.9506% (0.24 10.00 0.11 0.02) = 3.082% kept T HB3 LEU 71 - HB THR 41 20.59 +/- 1.80 1.165% * 2.1764% (0.34 10.00 0.02 0.02) = 0.121% kept QB LYS+ 92 - HB THR 41 16.34 +/- 5.84 11.658% * 0.0634% (0.10 1.00 0.02 0.02) = 0.035% QB LYS+ 109 - HB THR 41 31.30 +/-10.68 3.524% * 0.1386% (0.22 1.00 0.02 0.02) = 0.023% QB ARG+ 78 - HB THR 41 18.06 +/- 2.13 2.278% * 0.1498% (0.24 1.00 0.02 0.02) = 0.016% QD1 LEU 71 - HB THR 41 16.37 +/- 1.71 2.249% * 0.1277% (0.20 1.00 0.02 0.02) = 0.014% QD LYS+ 109 - HB THR 41 31.81 +/-10.49 1.669% * 0.0439% (0.07 1.00 0.02 0.02) = 0.004% HB VAL 4 - HB THR 41 20.20 +/- 3.00 1.066% * 0.0499% (0.08 1.00 0.02 0.02) = 0.003% QB LYS+ 119 - HB THR 41 55.61 +/-13.46 0.136% * 0.0971% (0.15 1.00 0.02 0.02) = 0.001% QB LYS+ 120 - HB THR 41 59.07 +/-14.01 0.120% * 0.0971% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 4.26 A violated in 9 structures by 1.34 A, kept. Peak 1896 (2.41, 3.85, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.338, support = 0.02, residual support = 0.02: HG3 MET 26 - HB THR 41 16.44 +/- 2.26 78.908% * 64.1067% (0.36 0.02 0.02) = 86.982% kept HB3 ASP- 55 - HB THR 41 27.89 +/- 3.58 21.092% * 35.8933% (0.20 0.02 0.02) = 13.018% kept Distance limit 4.28 A violated in 20 structures by 11.94 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 11.46 +/- 4.20 100.000% *100.0000% (0.34 0.02 0.02) = 100.000% kept Distance limit 4.69 A violated in 17 structures by 6.77 A, eliminated. Peak unassigned. Peak 1898 (1.88, 3.75, 46.07 ppm): 12 chemical-shift based assignments, quality = 0.977, support = 4.89, residual support = 76.7: HB VAL 39 - HA2 GLY 40 5.61 +/- 0.32 51.510% * 97.3536% (0.98 4.91 76.93) = 99.728% kept QB GLU- 98 - HA2 GLY 40 16.56 +/- 7.51 20.185% * 0.4040% (1.00 0.02 0.02) = 0.162% kept QB GLU- 101 - HA2 GLY 40 18.75 +/- 7.21 5.644% * 0.3382% (0.83 0.02 0.02) = 0.038% QB GLU- 89 - HA2 GLY 40 15.78 +/- 2.65 3.089% * 0.3831% (0.94 0.02 0.02) = 0.024% HB3 LYS+ 33 - HA2 GLY 40 12.39 +/- 1.58 5.496% * 0.1010% (0.25 0.02 0.02) = 0.011% QB LYS+ 32 - HA2 GLY 40 11.39 +/- 1.22 6.548% * 0.0801% (0.20 0.02 0.02) = 0.010% QB GLU- 60 - HA2 GLY 40 18.08 +/- 1.26 1.591% * 0.3243% (0.80 0.02 0.02) = 0.010% HB VAL 82 - HA2 GLY 40 15.29 +/- 1.69 2.649% * 0.0801% (0.20 0.02 0.02) = 0.004% HB2 LYS+ 69 - HA2 GLY 40 25.79 +/- 1.09 0.523% * 0.3382% (0.83 0.02 0.02) = 0.004% HG3 GLU- 3 - HA2 GLY 40 25.75 +/- 1.38 0.527% * 0.2941% (0.72 0.02 0.02) = 0.003% HG3 PRO 17 - HA2 GLY 40 18.61 +/- 2.38 1.658% * 0.0902% (0.22 0.02 0.02) = 0.003% HB2 LYS+ 58 - HA2 GLY 40 25.05 +/- 1.52 0.581% * 0.2131% (0.53 0.02 0.02) = 0.002% Distance limit 5.17 A violated in 0 structures by 0.29 A, kept. Peak 1899 (0.88, 3.75, 46.07 ppm): 8 chemical-shift based assignments, quality = 0.541, support = 2.41, residual support = 10.9: QD2 LEU 37 - HA2 GLY 40 4.82 +/- 1.04 51.374% * 26.4670% (0.45 2.14 11.01) = 47.500% kept QG2 VAL 38 - HA2 GLY 40 6.22 +/- 0.20 27.711% * 47.8774% (0.61 2.86 12.20) = 46.347% kept QG2 THR 10 - HA2 GLY 40 11.14 +/- 1.58 7.223% * 23.9118% (0.80 1.08 0.02) = 6.034% kept QD1 LEU 7 - HA2 GLY 40 15.20 +/- 1.07 1.894% * 0.5224% (0.94 0.02 0.02) = 0.035% QG1 VAL 114 - HA2 GLY 40 41.00 +/-11.04 1.912% * 0.4953% (0.89 0.02 0.02) = 0.033% QD1 ILE 9 - HA2 GLY 40 10.95 +/- 2.51 7.172% * 0.0967% (0.17 0.02 0.02) = 0.024% QD1 LEU 50 - HA2 GLY 40 19.43 +/- 1.28 0.961% * 0.4221% (0.76 0.02 0.02) = 0.014% QD1 LEU 68 - HA2 GLY 40 15.83 +/- 1.55 1.753% * 0.2073% (0.37 0.02 0.02) = 0.013% Distance limit 5.09 A violated in 0 structures by 0.08 A, kept. Peak 1901 (0.96, 4.05, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.576, support = 3.05, residual support = 30.7: QG2 THR 41 - HA1 GLY 40 5.00 +/- 0.77 62.420% * 42.6011% (0.44 3.70 45.42) = 67.355% kept QG2 VAL 43 - HA1 GLY 40 7.15 +/- 1.07 28.397% * 40.8600% (0.85 1.83 0.50) = 29.390% kept QG2 THR 10 - HA1 GLY 40 10.71 +/- 1.55 8.003% * 16.0180% (0.95 0.64 0.02) = 3.247% kept HG LEU 57 - HA1 GLY 40 23.03 +/- 1.12 0.727% * 0.2706% (0.51 0.02 0.02) = 0.005% HG3 ARG+ 74 - HA1 GLY 40 26.75 +/- 1.52 0.452% * 0.2503% (0.48 0.02 0.02) = 0.003% Distance limit 5.11 A violated in 0 structures by 0.14 A, kept. Peak 1902 (0.86, 4.05, 46.07 ppm): 13 chemical-shift based assignments, quality = 0.781, support = 3.37, residual support = 58.0: QG2 VAL 39 - HA1 GLY 40 4.15 +/- 0.87 43.018% * 53.7349% (0.71 4.02 76.93) = 71.510% kept QD2 LEU 37 - HA1 GLY 40 5.44 +/- 1.50 25.851% * 33.4866% (0.98 1.82 11.01) = 26.780% kept QG2 THR 10 - HA1 GLY 40 10.71 +/- 1.55 4.480% * 8.8397% (0.73 0.64 0.02) = 1.225% kept QG1 VAL 84 - HA1 GLY 40 12.18 +/- 1.66 6.127% * 1.1401% (0.78 0.08 0.02) = 0.216% kept QG2 VAL 84 - HA1 GLY 40 11.82 +/- 1.42 4.709% * 0.9472% (0.48 0.11 0.02) = 0.138% kept QG2 ILE 9 - HA1 GLY 40 10.52 +/- 2.77 5.705% * 0.2815% (0.75 0.02 0.02) = 0.050% QD1 ILE 9 - HA1 GLY 40 10.84 +/- 2.45 4.572% * 0.3195% (0.85 0.02 0.02) = 0.045% QD1 LEU 68 - HA1 GLY 40 15.89 +/- 1.58 1.010% * 0.3676% (0.98 0.02 0.02) = 0.011% QG2 ILE 79 - HA1 GLY 40 12.68 +/- 0.97 1.728% * 0.1652% (0.44 0.02 0.02) = 0.009% QD1 LEU 7 - HA1 GLY 40 15.18 +/- 1.28 1.098% * 0.2234% (0.59 0.02 0.02) = 0.008% QD1 LEU 50 - HA1 GLY 40 19.25 +/- 1.26 0.510% * 0.3077% (0.82 0.02 0.02) = 0.005% QG1 VAL 114 - HA1 GLY 40 40.99 +/-10.93 0.909% * 0.0729% (0.19 0.02 0.02) = 0.002% HG LEU 71 - HA1 GLY 40 22.55 +/- 1.63 0.282% * 0.1137% (0.30 0.02 0.02) = 0.001% Distance limit 4.91 A violated in 0 structures by 0.02 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 = 3.67, residual support = 37.3: O HN THR 42 - HA THR 41 3.14 +/- 0.30 91.529% * 99.8731% (0.94 10.0 3.67 37.32) = 99.997% kept HN LYS+ 34 - HA THR 41 9.65 +/- 1.91 4.383% * 0.0536% (0.50 1.0 0.02 0.02) = 0.003% HN THR 42 - HA THR 14 12.28 +/- 2.74 2.514% * 0.0183% (0.17 1.0 0.02 0.02) = 0.001% HN VAL 73 - HA THR 41 21.58 +/- 1.96 0.313% * 0.0382% (0.36 1.0 0.02 0.02) = 0.000% HN LYS+ 34 - HA THR 14 16.37 +/- 2.93 0.914% * 0.0098% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 73 - HA THR 14 20.80 +/- 1.94 0.347% * 0.0070% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.20 A, kept. Peak 1906 (7.32, 4.52, 59.99 ppm): 8 chemical-shift based assignments, quality = 0.713, support = 4.71, residual support = 44.5: O HN THR 41 - HA THR 41 2.68 +/- 0.28 50.015% * 81.5895% (0.80 10.0 4.87 45.12) = 86.276% kept O HN THR 14 - HA THR 14 2.93 +/- 0.02 38.877% * 16.4866% (0.16 10.0 3.78 40.95) = 13.551% kept HN VAL 38 - HA THR 41 6.49 +/- 1.30 4.454% * 1.7938% (0.50 1.0 0.70 1.10) = 0.169% kept HN THR 14 - HA THR 41 11.96 +/- 2.76 1.406% * 0.0902% (0.88 1.0 0.02 0.02) = 0.003% HN THR 41 - HA THR 14 12.29 +/- 3.27 1.106% * 0.0149% (0.15 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HA THR 41 11.71 +/- 2.85 1.212% * 0.0132% (0.13 1.0 0.02 0.02) = 0.000% HN VAL 38 - HA THR 14 13.08 +/- 3.77 1.123% * 0.0094% (0.09 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HA THR 14 8.86 +/- 1.26 1.808% * 0.0024% (0.02 1.0 0.02 15.74) = 0.000% Distance limit 3.25 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 = 0.503, support = 3.3, residual support = 45.0: O T HB THR 41 - HA THR 41 2.83 +/- 0.15 75.108% * 86.9694% (0.50 10.0 10.00 3.30 45.12) = 99.147% kept HA VAL 39 - HA THR 41 7.21 +/- 0.25 4.656% * 11.7383% (0.43 1.0 1.00 3.17 36.99) = 0.830% kept T HB3 SER 45 - HA THR 41 9.69 +/- 1.12 2.355% * 0.2551% (0.15 1.0 10.00 0.02 1.62) = 0.009% T HB THR 41 - HA THR 14 12.96 +/- 3.85 2.658% * 0.1590% (0.09 1.0 10.00 0.02 0.02) = 0.006% HD2 PRO 17 - HA THR 14 8.28 +/- 0.40 3.107% * 0.0292% (0.17 1.0 1.00 0.02 0.02) = 0.001% HA VAL 39 - HA THR 14 10.26 +/- 4.89 5.650% * 0.0136% (0.08 1.0 1.00 0.02 0.02) = 0.001% QB SER 103 - HA THR 41 21.33 +/- 6.19 0.455% * 0.1526% (0.88 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 17 - HA THR 41 17.98 +/- 2.15 0.423% * 0.1595% (0.92 1.0 1.00 0.02 0.02) = 0.001% QB SER 95 - HA THR 41 17.35 +/- 5.43 0.720% * 0.0870% (0.50 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 64 - HA THR 41 17.01 +/- 2.05 0.378% * 0.1263% (0.73 1.0 1.00 0.02 0.02) = 0.001% HA LEU 31 - HA THR 41 12.83 +/- 1.82 0.965% * 0.0255% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HA THR 14 22.79 +/- 6.64 0.431% * 0.0279% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA THR 41 33.83 +/-10.01 0.212% * 0.0460% (0.27 1.0 1.00 0.02 0.02) = 0.000% QB SER 95 - HA THR 14 18.52 +/- 3.55 0.478% * 0.0159% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA THR 41 22.54 +/- 2.67 0.172% * 0.0368% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HA THR 41 19.63 +/- 1.95 0.245% * 0.0255% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HA THR 41 41.30 +/-11.07 0.089% * 0.0680% (0.39 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 64 - HA THR 14 21.63 +/- 1.74 0.183% * 0.0231% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA THR 14 13.38 +/- 1.59 0.890% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA LEU 31 - HA THR 14 17.94 +/- 2.17 0.369% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA THR 14 25.80 +/- 2.76 0.151% * 0.0067% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - HA THR 14 20.98 +/- 1.35 0.198% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA THR 14 36.28 +/- 9.23 0.070% * 0.0084% (0.05 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - HA THR 14 43.60 +/- 9.72 0.039% * 0.0124% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.281, support = 3.57, residual support = 40.7: O T QG2 THR 41 - HA THR 41 2.96 +/- 0.24 59.739% * 62.7980% (0.24 10.0 10.00 3.75 45.12) = 89.080% kept QG2 VAL 43 - HA THR 41 5.65 +/- 1.52 20.146% * 18.5068% (0.62 1.0 1.00 2.27 5.01) = 8.853% kept QG2 THR 10 - HA THR 41 10.05 +/- 1.92 3.708% * 14.7455% (0.92 1.0 1.00 1.22 0.02) = 1.298% kept QG2 THR 10 - HA THR 14 6.38 +/- 1.51 10.151% * 3.0930% (0.17 1.0 1.00 1.40 5.54) = 0.746% kept T QG2 THR 41 - HA THR 14 10.76 +/- 3.10 3.983% * 0.1148% (0.04 1.0 10.00 0.02 0.02) = 0.011% T QG2 VAL 43 - HA THR 14 11.65 +/- 2.15 1.513% * 0.2979% (0.11 1.0 10.00 0.02 0.02) = 0.011% HG LEU 57 - HA THR 41 21.55 +/- 1.56 0.157% * 0.1925% (0.73 1.0 1.00 0.02 0.02) = 0.001% HG3 ARG+ 74 - HA THR 41 25.58 +/- 2.08 0.100% * 0.1829% (0.70 1.0 1.00 0.02 0.02) = 0.000% HG LEU 57 - HA THR 14 17.01 +/- 2.10 0.369% * 0.0352% (0.13 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HA THR 14 23.23 +/- 1.62 0.134% * 0.0334% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.967, support = 6.22, residual support = 15.9: HN ASP- 44 - HB THR 42 3.61 +/- 0.96 80.301% * 95.3470% (0.97 6.26 16.01) = 99.328% kept HN LEU 35 - HB THR 42 9.35 +/- 1.30 12.289% * 4.1092% (0.30 0.87 0.02) = 0.655% kept HN LYS+ 92 - HB THR 42 15.88 +/- 4.26 3.691% * 0.2756% (0.88 0.02 0.02) = 0.013% HN PHE 91 - HB THR 42 14.79 +/- 3.23 2.870% * 0.0766% (0.24 0.02 0.02) = 0.003% HN LYS+ 109 - HB THR 42 34.01 +/- 9.17 0.632% * 0.0538% (0.17 0.02 0.02) = 0.000% HN VAL 114 - HB THR 42 47.44 +/-11.40 0.217% * 0.1378% (0.44 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.32 A, kept. Peak 1910 (8.89, 4.42, 29.57 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 6.11, residual support = 47.2: HN VAL 43 - HB THR 42 3.54 +/- 0.58 97.120% * 99.8522% (0.67 6.11 47.20) = 99.998% kept HN MET 18 - HB THR 42 15.11 +/- 3.32 1.943% * 0.0644% (0.13 0.02 0.02) = 0.001% HN LEU 7 - HB THR 42 17.39 +/- 3.03 0.937% * 0.0834% (0.17 0.02 0.02) = 0.001% Distance limit 3.49 A violated in 0 structures by 0.25 A, kept. Peak 1911 (4.43, 1.18, 63.55 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 3.5, residual support = 28.0: O T HB THR 42 - QG2 THR 42 2.16 +/- 0.01 93.979% * 99.3861% (0.69 10.0 10.00 3.50 28.04) = 99.996% kept HA SER 103 - QG2 THR 42 19.26 +/- 5.91 1.469% * 0.1336% (0.92 1.0 1.00 0.02 0.02) = 0.002% HA MET 102 - QG2 THR 42 18.06 +/- 6.40 3.885% * 0.0253% (0.18 1.0 1.00 0.02 0.02) = 0.001% HA TYR 107 - QG2 THR 42 25.64 +/- 7.36 0.133% * 0.1369% (0.95 1.0 1.00 0.02 0.02) = 0.000% HA TYR 77 - QG2 THR 42 19.60 +/- 2.48 0.165% * 0.0936% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - QG2 THR 42 17.80 +/- 2.06 0.197% * 0.0543% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - QG2 THR 42 20.71 +/- 2.40 0.127% * 0.0494% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA SER 113 - QG2 THR 42 38.19 +/- 9.34 0.045% * 0.1209% (0.84 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.84 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 = 5.65, residual support = 47.2: HN VAL 43 - QG2 THR 42 4.08 +/- 0.28 95.016% * 99.9036% (0.73 5.65 47.20) = 99.995% kept HN LEU 7 - QG2 THR 42 15.43 +/- 2.68 4.984% * 0.0964% (0.20 0.02 0.02) = 0.005% Distance limit 3.85 A violated in 0 structures by 0.27 A, kept. Peak 1913 (7.72, 1.18, 63.55 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.12, residual support = 27.7: HN THR 42 - QG2 THR 42 3.30 +/- 0.29 94.002% * 83.9688% (0.84 5.16 28.04) = 98.950% kept HN LYS+ 34 - QG2 THR 42 9.28 +/- 1.18 5.246% * 15.9541% (0.76 1.07 0.10) = 1.049% kept HN VAL 73 - QG2 THR 42 18.30 +/- 2.08 0.752% * 0.0771% (0.20 0.02 0.02) = 0.001% Distance limit 3.23 A violated in 0 structures by 0.15 A, kept. Peak 1914 (8.89, 4.62, 60.63 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 5.59, residual support = 47.2: O HN VAL 43 - HA THR 42 2.82 +/- 0.65 98.858% * 99.9728% (0.60 10.0 5.59 47.20) = 100.000% kept HN LEU 7 - HA THR 42 17.14 +/- 2.07 1.142% * 0.0272% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.08 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 = 4.68, residual support = 37.3: HN THR 42 - QG2 THR 41 2.78 +/- 0.97 92.429% * 99.5098% (0.37 4.68 37.32) = 99.970% kept HN LYS+ 34 - QG2 THR 41 8.57 +/- 0.83 6.862% * 0.3894% (0.34 0.02 0.02) = 0.029% HN VAL 73 - QG2 THR 41 17.86 +/- 1.72 0.709% * 0.1008% (0.09 0.02 0.02) = 0.001% Distance limit 3.72 A violated in 0 structures by 0.03 A, kept. Peak 1918 (7.33, 0.96, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.443, support = 4.96, residual support = 44.2: HN THR 41 - QG2 THR 41 3.47 +/- 0.36 62.200% * 88.1964% (0.44 5.05 45.12) = 97.887% kept HN VAL 38 - QG2 THR 41 6.55 +/- 0.60 10.055% * 11.3156% (0.41 0.70 1.10) = 2.030% kept HD22 ASN 12 - QG2 THR 41 8.76 +/- 3.39 14.382% * 0.1579% (0.20 0.02 0.02) = 0.041% HN THR 14 - QG2 THR 41 9.46 +/- 3.06 10.198% * 0.1853% (0.24 0.02 0.02) = 0.034% QE PHE 16 - QG2 THR 41 10.74 +/- 2.38 3.165% * 0.1448% (0.18 0.02 0.02) = 0.008% Distance limit 3.73 A violated in 0 structures by 0.01 A, kept. Peak 1919 (4.52, 0.96, 60.31 ppm): 11 chemical-shift based assignments, quality = 0.444, support = 3.74, residual support = 44.8: O T HA THR 41 - QG2 THR 41 2.96 +/- 0.24 61.568% * 91.4251% (0.44 10.0 10.00 3.75 45.12) = 99.207% kept HA SER 45 - QG2 THR 41 7.39 +/- 1.41 5.279% * 7.7530% (0.37 1.0 1.00 2.01 1.62) = 0.721% kept T HB THR 10 - QG2 THR 41 9.92 +/- 3.24 14.850% * 0.1615% (0.08 1.0 10.00 0.02 0.02) = 0.042% T HA THR 14 - QG2 THR 41 10.76 +/- 3.10 3.135% * 0.2300% (0.11 1.0 10.00 0.02 0.02) = 0.013% HB THR 11 - QG2 THR 41 9.43 +/- 2.79 5.026% * 0.0634% (0.31 1.0 1.00 0.02 0.02) = 0.006% HA PHE 91 - QG2 THR 41 13.98 +/- 4.20 3.178% * 0.0739% (0.36 1.0 1.00 0.02 0.02) = 0.004% HA LYS+ 20 - QG2 THR 41 12.36 +/- 2.58 2.202% * 0.0800% (0.39 1.0 1.00 0.02 0.02) = 0.003% HA TYR 100 - QG2 THR 41 16.11 +/- 5.74 1.987% * 0.0346% (0.17 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 93 - QG2 THR 41 14.31 +/- 4.17 1.191% * 0.0485% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA MET 96 - QG2 THR 41 16.15 +/- 5.12 1.140% * 0.0379% (0.18 1.0 1.00 0.02 0.02) = 0.001% HA PRO 23 - QG2 THR 41 16.69 +/- 2.34 0.443% * 0.0920% (0.45 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.84 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 = 0.234, support = 3.42, residual support = 44.5: O T HB THR 41 - QG2 THR 41 2.16 +/- 0.01 88.380% * 72.7006% (0.24 10.0 10.00 3.45 45.12) = 98.338% kept T HB3 SER 45 - QG2 THR 41 7.05 +/- 1.76 4.156% * 21.0565% (0.07 1.0 10.00 1.98 1.62) = 1.339% kept HA VAL 39 - QG2 THR 41 6.75 +/- 0.83 3.696% * 5.6351% (0.20 1.0 1.00 1.82 36.99) = 0.319% kept QB SER 103 - QG2 THR 41 17.27 +/- 5.39 0.575% * 0.1276% (0.41 1.0 1.00 0.02 0.02) = 0.001% HD2 PRO 17 - QG2 THR 41 14.92 +/- 2.72 0.504% * 0.1334% (0.43 1.0 1.00 0.02 0.02) = 0.001% QB SER 95 - QG2 THR 41 14.14 +/- 4.21 0.852% * 0.0727% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 64 - QG2 THR 41 13.84 +/- 1.35 0.370% * 0.1056% (0.34 1.0 1.00 0.02 0.02) = 0.001% HA LEU 31 - QG2 THR 41 11.12 +/- 1.19 0.775% * 0.0213% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 41 27.79 +/- 8.29 0.208% * 0.0384% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 41 18.80 +/- 2.02 0.164% * 0.0308% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA LEU 68 - QG2 THR 41 16.33 +/- 1.56 0.233% * 0.0213% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB SER 113 - QG2 THR 41 33.98 +/- 9.18 0.086% * 0.0568% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 0.395, support = 1.48, residual support = 2.83: HA ASP- 83 - QG2 THR 41 7.02 +/- 2.69 42.316% * 90.0266% (0.40 1.00 1.55 2.97) = 95.329% kept T HA THR 10 - QG2 THR 41 10.50 +/- 2.65 23.296% * 7.3097% (0.25 10.00 0.02 0.02) = 4.261% kept HA ILE 79 - QG2 THR 41 13.92 +/- 2.25 7.548% * 1.1579% (0.40 1.00 0.02 0.02) = 0.219% kept HA ASN 12 - QG2 THR 41 9.33 +/- 4.00 25.335% * 0.2261% (0.08 1.00 0.02 0.02) = 0.143% kept HA ASP- 54 - QG2 THR 41 24.21 +/- 2.96 1.505% * 1.2797% (0.44 1.00 0.02 0.02) = 0.048% Distance limit 3.63 A violated in 13 structures by 2.73 A, kept. Peak 1922 (8.64, 0.96, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.276, support = 1.19, residual support = 1.04: HN VAL 84 - QG2 THR 41 8.15 +/- 2.27 31.978% * 68.0947% (0.25 1.55 1.46) = 71.152% kept HN THR 85 - QG2 THR 41 8.04 +/- 2.20 34.044% * 16.5556% (0.41 0.23 0.02) = 18.417% kept HN VAL 82 - QG2 THR 41 9.57 +/- 2.61 21.376% * 14.7693% (0.18 0.46 0.02) = 10.316% kept HN LEU 61 - QG2 THR 41 13.61 +/- 2.07 9.926% * 0.2725% (0.08 0.02 0.02) = 0.088% HN MET 1 - QG2 THR 41 22.31 +/- 2.09 2.676% * 0.3079% (0.09 0.02 0.02) = 0.027% Distance limit 4.11 A violated in 14 structures by 2.86 A, kept. Peak 1923 (2.84, 0.96, 60.31 ppm): 2 chemical-shift based assignments, quality = 0.0629, support = 1.54, residual support = 2.9: HB2 ASP- 83 - QG2 THR 41 7.44 +/- 3.21 56.171% * 96.9006% (0.06 1.58 2.97) = 97.565% kept HB3 ASN 12 - QG2 THR 41 8.77 +/- 3.84 43.829% * 3.0994% (0.15 0.02 0.02) = 2.435% kept Distance limit 4.29 A violated in 11 structures by 2.76 A, kept. Not enough quality. Peak unassigned. Peak 1924 (2.42, 0.96, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.308, support = 0.02, residual support = 1.44: HG3 MET 26 - QG2 THR 41 13.80 +/- 1.68 26.944% * 66.1471% (0.45 0.02 0.02) = 50.634% kept HB3 ASP- 83 - QG2 THR 41 7.78 +/- 3.20 68.022% * 24.8810% (0.17 0.02 2.97) = 48.083% kept HB3 ASP- 55 - QG2 THR 41 23.02 +/- 3.45 5.034% * 8.9720% (0.06 0.02 0.02) = 1.283% kept Distance limit 3.97 A violated in 15 structures by 3.59 A, eliminated. Peak unassigned. Peak 1925 (2.21, 0.96, 60.31 ppm): 12 chemical-shift based assignments, quality = 0.444, support = 5.39, residual support = 54.6: T HG3 GLU- 36 - QG2 THR 41 4.33 +/- 0.89 47.952% * 99.5012% (0.44 10.00 5.39 54.66) = 99.963% kept QG GLU- 98 - QG2 THR 41 13.01 +/- 5.62 17.904% * 0.0224% (0.10 1.00 0.02 0.02) = 0.008% QG GLU- 89 - QG2 THR 41 10.74 +/- 2.53 7.372% * 0.0489% (0.22 1.00 0.02 0.02) = 0.008% QG GLU- 94 - QG2 THR 41 13.88 +/- 4.70 9.427% * 0.0250% (0.11 1.00 0.02 0.02) = 0.005% QG GLU- 101 - QG2 THR 41 15.16 +/- 5.51 6.978% * 0.0279% (0.12 1.00 0.02 0.02) = 0.004% HG2 GLN 49 - QG2 THR 41 14.10 +/- 2.71 2.501% * 0.0609% (0.27 1.00 0.02 0.02) = 0.003% HG2 PRO 23 - QG2 THR 41 14.93 +/- 2.34 1.498% * 0.0839% (0.37 1.00 0.02 0.02) = 0.003% HB2 MET 26 - QG2 THR 41 14.48 +/- 1.90 1.552% * 0.0489% (0.22 1.00 0.02 0.02) = 0.002% HG LEU 68 - QG2 THR 41 15.11 +/- 2.06 1.468% * 0.0489% (0.22 1.00 0.02 0.02) = 0.002% HG3 GLU- 19 - QG2 THR 41 15.30 +/- 2.88 1.626% * 0.0377% (0.17 1.00 0.02 0.02) = 0.001% HB2 LEU 68 - QG2 THR 41 16.35 +/- 2.00 1.163% * 0.0377% (0.17 1.00 0.02 0.02) = 0.001% HG2 GLU- 3 - QG2 THR 41 20.17 +/- 2.53 0.558% * 0.0568% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 3.83 A violated in 2 structures by 0.55 A, kept. Peak 1926 (1.75, 0.96, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.385, support = 0.02, residual support = 15.4: HB2 LEU 37 - QG2 THR 41 6.09 +/- 1.09 32.289% * 15.5827% (0.42 0.02 28.00) = 49.394% kept HD2 LYS+ 34 - QG2 THR 41 9.12 +/- 1.65 14.723% * 16.4729% (0.45 0.02 0.02) = 23.809% kept HG LEU 37 - QG2 THR 41 7.14 +/- 1.46 22.429% * 2.5417% (0.07 0.02 28.00) = 5.596% kept QB ARG+ 78 - QG2 THR 41 14.96 +/- 2.27 3.594% * 14.7734% (0.40 0.02 0.02) = 5.212% kept HD2 LYS+ 33 - QG2 THR 41 8.30 +/- 1.08 15.584% * 3.2600% (0.09 0.02 0.02) = 4.987% kept QD1 LEU 71 - QG2 THR 41 13.32 +/- 1.30 3.686% * 13.7593% (0.37 0.02 0.02) = 4.978% kept HB3 LEU 71 - QG2 THR 41 16.69 +/- 1.45 2.036% * 16.4363% (0.45 0.02 0.02) = 3.285% kept QB LYS+ 109 - QG2 THR 41 25.86 +/- 8.66 1.014% * 14.2890% (0.39 0.02 0.02) = 1.422% kept HB2 LEU 61 - QG2 THR 41 13.31 +/- 2.21 4.645% * 2.8849% (0.08 0.02 0.02) = 1.315% kept Distance limit 3.28 A violated in 15 structures by 2.07 A, eliminated. Peak unassigned. Peak 1927 (1.94, 0.96, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.195, support = 4.67, residual support = 33.7: T HB3 GLU- 36 - QG2 THR 41 3.89 +/- 1.03 58.651% * 33.6273% (0.14 10.00 6.04 54.66) = 57.363% kept T HB2 MET 46 - QG2 THR 41 6.67 +/- 2.46 22.175% * 66.0818% (0.27 10.00 2.83 5.43) = 42.621% kept HB2 LYS+ 33 - QG2 THR 41 8.41 +/- 0.87 8.478% * 0.0168% (0.07 1.00 0.02 0.02) = 0.004% HB3 GLU- 19 - QG2 THR 41 14.92 +/- 2.46 1.623% * 0.0833% (0.34 1.00 0.02 0.02) = 0.004% HB2 LEU 71 - QG2 THR 41 16.59 +/- 1.38 1.010% * 0.1068% (0.44 1.00 0.02 0.02) = 0.003% QB GLU- 94 - QG2 THR 41 13.64 +/- 4.83 6.008% * 0.0168% (0.07 1.00 0.02 0.02) = 0.003% HG3 PRO 23 - QG2 THR 41 14.82 +/- 2.10 1.593% * 0.0336% (0.14 1.00 0.02 0.02) = 0.002% HB3 GLN 56 - QG2 THR 41 21.80 +/- 2.56 0.463% * 0.0336% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 1 structures by 0.52 A, kept. Peak 1928 (5.09, 0.96, 60.31 ppm): 2 chemical-shift based assignments, quality = 0.218, support = 1.9, residual support = 5.43: T HA MET 46 - QG2 THR 41 7.28 +/- 2.37 60.398% * 99.9518% (0.22 10.00 1.90 5.43) = 99.968% kept HA THR 11 - QG2 THR 41 8.80 +/- 2.85 39.602% * 0.0482% (0.10 1.00 0.02 0.02) = 0.032% Distance limit 3.97 A violated in 14 structures by 3.37 A, kept. Peak 1929 (0.98, 4.42, 29.57 ppm): 5 chemical-shift based assignments, quality = 0.842, support = 4.39, residual support = 42.6: QG2 VAL 43 - HB THR 42 5.03 +/- 0.86 25.599% * 53.6240% (0.93 5.41 47.20) = 51.105% kept QG2 THR 41 - HB THR 42 4.53 +/- 0.64 31.817% * 29.7234% (0.90 3.07 37.32) = 35.208% kept QG1 VAL 43 - HB THR 42 5.07 +/- 0.69 25.355% * 12.0954% (0.24 4.63 47.20) = 11.417% kept QG2 THR 10 - HB THR 42 8.72 +/- 2.69 13.457% * 4.5205% (0.96 0.44 0.02) = 2.265% kept QG1 VAL 38 - HB THR 42 9.76 +/- 1.55 3.772% * 0.0367% (0.17 0.02 0.02) = 0.005% Distance limit 3.77 A violated in 0 structures by 0.15 A, kept. Peak 1930 (1.77, 3.69, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.789, support = 0.02, residual support = 0.529: HB2 LEU 61 - HA VAL 43 10.90 +/- 2.35 18.271% * 19.3657% (1.00 0.02 0.02) = 31.770% kept HD2 LYS+ 20 - HA VAL 43 12.01 +/- 3.09 17.873% * 18.3192% (0.95 0.02 0.02) = 29.399% kept QD1 LEU 71 - HA VAL 43 12.24 +/- 1.59 13.588% * 8.6823% (0.45 0.02 0.02) = 10.593% kept HB3 LYS+ 66 - HA VAL 43 17.55 +/- 2.65 5.703% * 17.8768% (0.92 0.02 0.02) = 9.155% kept HD2 LYS+ 34 - HA VAL 43 9.38 +/- 1.30 27.019% * 3.3915% (0.18 0.02 6.20) = 8.228% kept QB ARG+ 78 - HA VAL 43 14.81 +/- 0.97 6.646% * 7.2682% (0.38 0.02 0.02) = 4.337% kept QB GLU- 3 - HA VAL 43 20.32 +/- 1.37 2.478% * 13.3024% (0.69 0.02 0.02) = 2.960% kept HB3 LEU 71 - HA VAL 43 15.26 +/- 1.88 6.640% * 3.8324% (0.20 0.02 0.02) = 2.285% kept QB LYS+ 109 - HA VAL 43 31.04 +/- 8.87 1.782% * 7.9615% (0.41 0.02 0.02) = 1.274% kept Distance limit 3.28 A violated in 19 structures by 4.39 A, eliminated. Peak unassigned. Peak 1931 (1.01, 3.69, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.964, support = 4.08, residual support = 90.7: O T QG1 VAL 43 - HA VAL 43 2.38 +/- 0.33 73.843% * 95.7531% (0.97 10.0 10.00 4.10 91.26) = 99.405% kept QG2 THR 10 - HA VAL 43 6.49 +/- 1.77 10.306% * 3.2949% (1.00 1.0 1.00 0.66 0.02) = 0.477% kept QG2 THR 41 - HA VAL 43 5.30 +/- 1.33 11.734% * 0.6815% (0.31 1.0 1.00 0.45 5.01) = 0.112% kept QG1 VAL 38 - HA VAL 43 8.43 +/- 1.15 2.509% * 0.0990% (1.00 1.0 1.00 0.02 3.60) = 0.003% QG2 THR 62 - HA VAL 43 10.70 +/- 2.20 1.426% * 0.0758% (0.76 1.0 1.00 0.02 0.02) = 0.002% QG2 THR 106 - HA VAL 43 24.44 +/- 6.75 0.182% * 0.0958% (0.97 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 0.996, support = 4.8, residual support = 90.0: O T QG2 VAL 43 - HA VAL 43 3.00 +/- 0.34 62.589% * 94.8730% (1.00 10.0 10.00 4.86 91.26) = 98.636% kept QG2 THR 10 - HA VAL 43 6.49 +/- 1.77 16.384% * 3.0891% (0.98 1.0 1.00 0.66 0.02) = 0.841% kept QG2 THR 41 - HA VAL 43 5.30 +/- 1.33 20.393% * 1.5365% (0.73 1.0 1.00 0.45 5.01) = 0.520% kept T HG LEU 57 - HA VAL 43 16.03 +/- 1.05 0.445% * 0.2644% (0.28 1.0 10.00 0.02 0.02) = 0.002% T HG3 ARG+ 74 - HA VAL 43 21.66 +/- 1.81 0.189% * 0.2371% (0.25 1.0 10.00 0.02 0.02) = 0.001% Distance limit 2.99 A violated in 0 structures by 0.06 A, kept. Peak 1933 (1.01, 2.08, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.456, support = 4.05, residual support = 90.1: O T QG1 VAL 43 - HB VAL 43 2.12 +/- 0.02 83.756% * 76.5143% (0.46 10.0 10.00 4.10 91.26) = 98.712% kept T QG1 VAL 38 - HB VAL 43 7.81 +/- 1.60 3.226% * 18.9604% (0.47 1.0 10.00 0.48 3.60) = 0.942% kept QG2 THR 10 - HB VAL 43 7.16 +/- 2.38 7.370% * 2.6096% (0.47 1.0 1.00 0.66 0.02) = 0.296% kept QG2 THR 41 - HB VAL 43 6.38 +/- 1.02 4.111% * 0.5446% (0.15 1.0 1.00 0.45 5.01) = 0.034% T QG2 THR 62 - HB VAL 43 10.78 +/- 2.53 1.322% * 0.6059% (0.36 1.0 10.00 0.02 0.02) = 0.012% T QG2 THR 106 - HB VAL 43 24.23 +/- 6.42 0.216% * 0.7651% (0.46 1.0 10.00 0.02 0.02) = 0.003% Distance limit 2.80 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 = 4.84, residual support = 90.9: O T QG2 VAL 43 - HB VAL 43 2.12 +/- 0.02 87.592% * 95.3917% (0.44 10.0 10.00 4.86 91.26) = 99.630% kept QG2 THR 10 - HB VAL 43 7.16 +/- 2.38 7.827% * 3.3096% (0.46 1.0 1.00 0.66 0.02) = 0.309% kept QG2 THR 41 - HB VAL 43 6.38 +/- 1.02 4.256% * 1.2099% (0.25 1.0 1.00 0.45 5.01) = 0.061% HG LEU 57 - HB VAL 43 16.11 +/- 1.85 0.224% * 0.0463% (0.21 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 74 - HB VAL 43 20.86 +/- 2.15 0.101% * 0.0425% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.71 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 = 0.619, support = 3.74, residual support = 5.36: HB2 LEU 37 - QG2 VAL 43 4.69 +/- 1.54 35.752% * 64.5228% (0.57 4.53 5.06) = 72.041% kept HD2 LYS+ 34 - QG2 VAL 43 5.88 +/- 1.36 26.810% * 33.0049% (0.76 1.72 6.20) = 27.634% kept HD2 LYS+ 20 - QG2 VAL 43 8.98 +/- 2.88 18.574% * 0.1717% (0.34 0.02 0.02) = 0.100% QD1 LEU 71 - QG2 VAL 43 9.53 +/- 1.63 6.390% * 0.4988% (0.99 0.02 0.02) = 0.100% HB2 LEU 61 - QG2 VAL 43 9.52 +/- 1.95 4.979% * 0.2648% (0.53 0.02 0.02) = 0.041% QB ARG+ 78 - QG2 VAL 43 12.84 +/- 1.42 1.978% * 0.4856% (0.97 0.02 0.02) = 0.030% HB3 LEU 71 - QG2 VAL 43 12.25 +/- 1.88 2.320% * 0.4029% (0.80 0.02 0.02) = 0.029% QB LYS+ 109 - QG2 VAL 43 26.04 +/- 7.80 0.900% * 0.4933% (0.98 0.02 0.02) = 0.014% HB3 LYS+ 66 - QG2 VAL 43 13.74 +/- 2.08 2.297% * 0.1553% (0.31 0.02 0.02) = 0.011% Distance limit 3.11 A violated in 6 structures by 1.20 A, kept. Peak 1936 (1.85, 0.97, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.658, support = 1.55, residual support = 2.92: QB LYS+ 32 - QG2 VAL 43 3.58 +/- 1.86 35.257% * 33.6912% (0.99 0.86 0.71) = 52.347% kept HB2 LEU 35 - QG2 VAL 43 4.32 +/- 1.83 26.341% * 21.6560% (0.20 2.78 7.00) = 25.138% kept HG2 LYS+ 32 - QG2 VAL 43 5.04 +/- 1.70 15.732% * 17.8701% (0.57 0.80 0.71) = 12.389% kept HG LEU 35 - QG2 VAL 43 5.78 +/- 1.56 9.655% * 23.3038% (0.20 2.99 7.00) = 9.915% kept HB VAL 82 - QG2 VAL 43 9.73 +/- 1.08 2.097% * 0.7803% (0.99 0.02 0.02) = 0.072% QB GLU- 98 - QG2 VAL 43 12.10 +/- 4.37 6.490% * 0.1379% (0.18 0.02 0.02) = 0.039% HG3 PRO 17 - QG2 VAL 43 14.81 +/- 2.37 0.892% * 0.7717% (0.98 0.02 0.02) = 0.030% HB2 LEU 50 - QG2 VAL 43 12.07 +/- 1.65 1.080% * 0.5408% (0.69 0.02 0.02) = 0.026% QB GLU- 60 - QG2 VAL 43 9.97 +/- 1.68 1.448% * 0.3530% (0.45 0.02 0.02) = 0.023% HB2 LYS+ 58 - QG2 VAL 43 15.29 +/- 1.86 0.512% * 0.5717% (0.73 0.02 0.02) = 0.013% HB2 LYS+ 69 - QG2 VAL 43 15.67 +/- 1.46 0.498% * 0.3237% (0.41 0.02 0.02) = 0.007% Distance limit 3.17 A violated in 1 structures by 0.25 A, kept. Peak 1937 (4.85, 0.97, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.748, support = 0.02, residual support = 0.02: HA ASP- 83 - QG2 VAL 43 7.01 +/- 1.06 40.646% * 18.1165% (0.69 0.02 0.02) = 40.353% kept HA THR 10 - QG2 VAL 43 9.09 +/- 2.14 26.820% * 21.1187% (0.80 0.02 0.02) = 31.039% kept HA ILE 79 - QG2 VAL 43 10.81 +/- 1.51 11.739% * 26.3155% (1.00 0.02 0.02) = 16.928% kept HA ASN 12 - QG2 VAL 43 9.85 +/- 2.19 19.213% * 8.9964% (0.34 0.02 0.02) = 9.472% kept HA ASP- 54 - QG2 VAL 43 21.21 +/- 1.16 1.582% * 25.4528% (0.97 0.02 0.02) = 2.207% kept Distance limit 3.79 A violated in 17 structures by 2.51 A, eliminated. Peak unassigned. Peak 1938 (4.47, 0.97, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 4.07, residual support = 75.2: HA ASP- 44 - QG2 VAL 43 3.73 +/- 0.68 73.019% * 97.4345% (0.98 1.00 4.08 75.32) = 99.847% kept T HA THR 14 - QG2 VAL 43 11.65 +/- 2.15 3.330% * 1.3557% (0.28 10.00 0.02 0.02) = 0.063% HA ALA 13 - QG2 VAL 43 10.52 +/- 2.00 6.163% * 0.4373% (0.90 1.00 0.02 0.02) = 0.038% HA THR 62 - QG2 VAL 43 10.38 +/- 2.48 7.931% * 0.2957% (0.61 1.00 0.02 0.02) = 0.033% HA ASP- 90 - QG2 VAL 43 13.95 +/- 2.36 2.743% * 0.2186% (0.45 1.00 0.02 0.02) = 0.008% HA MET 102 - QG2 VAL 43 17.53 +/- 5.05 2.121% * 0.1830% (0.38 1.00 0.02 0.02) = 0.005% HA MET 96 - QG2 VAL 43 14.76 +/- 4.83 4.693% * 0.0752% (0.15 1.00 0.02 0.02) = 0.005% Distance limit 3.67 A violated in 1 structures by 0.30 A, kept. Peak 1939 (3.88, 1.00, 63.87 ppm): 10 chemical-shift based assignments, quality = 0.81, support = 1.85, residual support = 7.95: T HA VAL 38 - QG1 VAL 43 6.35 +/- 1.18 14.311% * 44.6661% (0.76 10.00 1.92 3.60) = 53.161% kept T HB3 SER 45 - QG1 VAL 43 7.10 +/- 0.46 6.491% * 45.5328% (0.95 10.00 1.58 22.70) = 24.580% kept HA LYS+ 33 - QG1 VAL 43 4.19 +/- 1.72 34.767% * 5.7819% (0.84 1.00 2.27 1.95) = 16.718% kept HA VAL 39 - QG1 VAL 43 6.29 +/- 1.97 23.185% * 1.5376% (0.61 1.00 0.83 0.02) = 2.965% kept HB THR 41 - QG1 VAL 43 5.91 +/- 0.95 13.487% * 2.2763% (0.53 1.00 1.42 5.01) = 2.553% kept QB SER 95 - QG1 VAL 43 12.40 +/- 4.06 3.082% * 0.0321% (0.53 1.00 0.02 0.02) = 0.008% HA LEU 68 - QG1 VAL 43 12.14 +/- 1.28 1.233% * 0.0577% (0.95 1.00 0.02 0.02) = 0.006% HB3 SER 67 - QG1 VAL 43 14.86 +/- 2.20 0.950% * 0.0529% (0.87 1.00 0.02 0.02) = 0.004% HA1 GLY 108 - QG1 VAL 43 27.89 +/- 6.84 0.593% * 0.0489% (0.80 1.00 0.02 0.02) = 0.002% HB3 SER 27 - QG1 VAL 43 9.92 +/- 1.53 1.901% * 0.0136% (0.22 1.00 0.02 0.02) = 0.002% Distance limit 3.04 A violated in 1 structures by 0.44 A, kept. Peak 1940 (7.25, 3.69, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.03, residual support = 32.7: HN MET 46 - HA VAL 43 2.95 +/- 0.58 93.595% * 99.7685% (0.99 6.03 32.71) = 99.995% kept QE PHE 91 - HA VAL 43 12.58 +/- 2.34 3.317% * 0.0452% (0.14 0.02 0.02) = 0.002% QD PHE 16 - HA VAL 43 13.14 +/- 1.54 1.454% * 0.1031% (0.31 0.02 0.02) = 0.002% HN ASP- 63 - HA VAL 43 12.71 +/- 1.43 1.633% * 0.0833% (0.25 0.02 0.02) = 0.001% Distance limit 4.34 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 = 7.25, residual support = 75.3: O HN ASP- 44 - HA VAL 43 3.40 +/- 0.08 94.551% * 99.8337% (0.87 10.0 7.25 75.32) = 99.997% kept HN LYS+ 92 - HA VAL 43 14.19 +/- 3.48 4.283% * 0.0606% (0.53 1.0 0.02 0.02) = 0.003% HN LYS+ 109 - HA VAL 43 34.25 +/- 8.86 0.394% * 0.0560% (0.49 1.0 0.02 0.02) = 0.000% HN ALA 24 - HA VAL 43 18.51 +/- 1.36 0.634% * 0.0320% (0.28 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA VAL 43 47.90 +/-11.29 0.138% * 0.0178% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 4.02 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 = 5.88, residual support = 91.3: O HN VAL 43 - HA VAL 43 2.78 +/- 0.07 99.265% * 99.9620% (0.90 10.0 5.88 91.26) = 100.000% kept HN LEU 7 - HA VAL 43 14.78 +/- 1.41 0.735% * 0.0380% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.462, support = 6.06, residual support = 73.7: HN ASP- 44 - HB VAL 43 4.09 +/- 0.28 60.255% * 95.0147% (0.47 6.18 75.32) = 97.613% kept HN LEU 35 - HB VAL 43 5.77 +/- 1.29 30.728% * 4.5022% (0.11 1.31 7.00) = 2.359% kept HN LYS+ 92 - HB VAL 43 14.96 +/- 4.04 6.068% * 0.2470% (0.38 0.02 0.02) = 0.026% HN PHE 91 - HB VAL 43 14.47 +/- 2.53 2.142% * 0.0540% (0.08 0.02 0.02) = 0.002% HN LYS+ 109 - HB VAL 43 34.05 +/- 8.75 0.619% * 0.0769% (0.12 0.02 0.02) = 0.001% HN VAL 114 - HB VAL 43 47.77 +/-11.44 0.188% * 0.1052% (0.16 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.36 A, kept. Peak 1944 (8.90, 2.08, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.423, support = 5.88, residual support = 91.3: O HN VAL 43 - HB VAL 43 3.12 +/- 0.56 98.484% * 99.9620% (0.42 10.0 5.88 91.26) = 99.999% kept HN LEU 7 - HB VAL 43 13.97 +/- 2.12 1.516% * 0.0380% (0.16 1.0 0.02 0.02) = 0.001% Distance limit 3.74 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 = 0.861, support = 2.01, residual support = 4.39: HN THR 41 - QG1 VAL 43 4.61 +/- 1.17 35.238% * 55.3543% (0.97 1.97 5.01) = 56.725% kept HN VAL 38 - QG1 VAL 43 4.58 +/- 0.80 33.710% * 43.9247% (0.73 2.07 3.60) = 43.061% kept HN THR 14 - QG1 VAL 43 8.58 +/- 2.64 9.735% * 0.4457% (0.76 0.02 0.02) = 0.126% kept HD22 ASN 12 - QG1 VAL 43 8.00 +/- 1.97 15.089% * 0.1454% (0.25 0.02 0.02) = 0.064% QE PHE 16 - QG1 VAL 43 9.99 +/- 2.23 6.227% * 0.1298% (0.22 0.02 0.02) = 0.024% Distance limit 3.54 A violated in 3 structures by 0.58 A, kept. Peak 1946 (8.90, 1.00, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.92, residual support = 91.3: HN VAL 43 - QG1 VAL 43 2.53 +/- 0.72 97.741% * 99.8716% (0.90 5.92 91.26) = 99.997% kept HN LEU 7 - QG1 VAL 43 11.21 +/- 1.49 2.259% * 0.1284% (0.34 0.02 0.02) = 0.003% Distance limit 3.19 A violated in 0 structures by 0.07 A, kept. Peak 1947 (8.90, 0.97, 61.28 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 7.48, residual support = 91.3: HN VAL 43 - QG2 VAL 43 2.34 +/- 0.67 98.405% * 99.8984% (0.90 7.48 91.26) = 99.998% kept HN LEU 7 - QG2 VAL 43 11.53 +/- 1.76 1.595% * 0.1016% (0.34 0.02 0.02) = 0.002% Distance limit 3.00 A violated in 0 structures by 0.06 A, kept. Peak 1948 (8.03, 0.97, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.919, support = 8.1, residual support = 68.4: HN ASP- 44 - QG2 VAL 43 3.04 +/- 0.59 52.208% * 85.6526% (1.00 8.32 75.32) = 89.864% kept HN LEU 35 - QG2 VAL 43 3.87 +/- 1.16 35.843% * 14.0244% (0.22 6.11 7.00) = 10.102% kept HN LYS+ 92 - QG2 VAL 43 13.36 +/- 3.60 9.662% * 0.1651% (0.80 0.02 0.02) = 0.032% HN PHE 91 - QG2 VAL 43 13.10 +/- 2.18 1.912% * 0.0361% (0.18 0.02 0.02) = 0.001% HN LYS+ 109 - QG2 VAL 43 28.73 +/- 7.83 0.297% * 0.0514% (0.25 0.02 0.02) = 0.000% HN VAL 114 - QG2 VAL 43 40.12 +/-10.15 0.077% * 0.0703% (0.34 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.13 A, kept. Peak 1949 (8.04, 1.00, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.856, support = 6.43, residual support = 65.6: HN ASP- 44 - QG1 VAL 43 4.04 +/- 0.56 47.649% * 84.6360% (0.92 7.07 75.32) = 85.827% kept HN LEU 35 - QG1 VAL 43 4.19 +/- 1.14 44.728% * 14.8549% (0.45 2.55 7.00) = 14.141% kept HN LYS+ 92 - QG1 VAL 43 12.61 +/- 3.29 4.750% * 0.2544% (0.98 0.02 0.02) = 0.026% HN PHE 91 - QG1 VAL 43 12.11 +/- 1.96 2.652% * 0.0974% (0.38 0.02 0.02) = 0.005% HN VAL 114 - QG1 VAL 43 40.18 +/- 9.51 0.220% * 0.1574% (0.61 0.02 0.02) = 0.001% Distance limit 3.89 A violated in 0 structures by 0.03 A, kept. Peak 1950 (7.71, 0.97, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.844, support = 3.91, residual support = 38.9: HN THR 42 - QG2 VAL 43 4.63 +/- 0.75 46.106% * 81.5202% (0.98 4.15 47.20) = 79.782% kept HN LYS+ 34 - QG2 VAL 43 4.43 +/- 0.93 52.205% * 18.2366% (0.31 2.95 6.20) = 20.209% kept HN VAL 73 - QG2 VAL 43 13.74 +/- 1.54 1.690% * 0.2432% (0.61 0.02 0.02) = 0.009% Distance limit 3.48 A violated in 0 structures by 0.29 A, kept. Peak 1951 (7.33, 0.97, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.871, support = 3.21, residual support = 4.46: HN THR 41 - QG2 VAL 43 5.00 +/- 0.76 35.563% * 64.5326% (0.97 3.60 5.01) = 60.903% kept HN VAL 38 - QG2 VAL 43 4.70 +/- 1.02 41.991% * 35.0087% (0.73 2.60 3.60) = 39.012% kept HN THR 14 - QG2 VAL 43 10.00 +/- 2.00 6.108% * 0.2836% (0.76 0.02 0.02) = 0.046% HD22 ASN 12 - QG2 VAL 43 9.01 +/- 1.84 11.754% * 0.0925% (0.25 0.02 0.02) = 0.029% QE PHE 16 - QG2 VAL 43 11.18 +/- 2.08 4.584% * 0.0826% (0.22 0.02 0.02) = 0.010% Distance limit 3.74 A violated in 1 structures by 0.57 A, kept. Peak 1953 (2.61, 2.69, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.588, support = 0.02, residual support = 0.02: QB ASN 29 - HB2 ASP- 44 9.37 +/- 3.18 17.318% * 15.9696% (0.86 0.02 0.02) = 29.711% kept HE3 LYS+ 32 - HB2 ASP- 44 7.51 +/- 3.72 37.162% * 6.8029% (0.36 0.02 0.02) = 27.160% kept QB MET 102 - HB2 ASP- 44 18.54 +/- 6.05 12.739% * 7.4188% (0.40 0.02 0.02) = 10.153% kept QE LYS+ 99 - HB2 ASP- 44 17.11 +/- 5.73 5.880% * 15.6534% (0.84 0.02 0.02) = 9.888% kept HB3 ASP- 93 - HB2 ASP- 44 16.28 +/- 5.58 12.508% * 6.8029% (0.36 0.02 0.02) = 9.141% kept HB3 HIS 80 - HB2 ASP- 44 16.67 +/- 0.84 5.279% * 8.0546% (0.43 0.02 0.02) = 4.568% kept HB3 ASP- 6 - HB2 ASP- 44 22.35 +/- 2.06 2.754% * 15.2754% (0.82 0.02 0.02) = 4.520% kept HB3 ASP- 75 - HB2 ASP- 44 25.34 +/- 1.49 1.420% * 11.3667% (0.61 0.02 0.02) = 1.733% kept HB3 ASP- 70 - HB2 ASP- 44 21.21 +/- 2.15 1.841% * 8.0546% (0.43 0.02 0.02) = 1.593% kept HB3 TYR 5 - HB2 ASP- 44 19.76 +/- 1.74 3.100% * 4.6009% (0.25 0.02 0.02) = 1.532% kept Distance limit 2.40 A violated in 20 structures by 4.01 A, eliminated. Peak unassigned. Peak 1954 (1.94, 2.69, 40.90 ppm): 8 chemical-shift based assignments, quality = 0.345, support = 2.43, residual support = 32.8: HB2 MET 46 - HB2 ASP- 44 7.37 +/- 1.31 30.097% * 89.7049% (0.36 2.65 35.62) = 90.669% kept HB3 GLU- 36 - HB2 ASP- 44 5.36 +/- 1.54 50.768% * 5.2613% (0.16 0.36 5.10) = 8.970% kept QB GLU- 94 - HB2 ASP- 44 15.06 +/- 5.58 13.975% * 0.4586% (0.25 0.02 0.02) = 0.215% kept HB2 LEU 71 - HB2 ASP- 44 17.96 +/- 2.17 1.130% * 1.6347% (0.88 0.02 0.02) = 0.062% HB3 GLU- 19 - HB2 ASP- 44 20.42 +/- 2.52 0.881% * 1.5225% (0.82 0.02 0.02) = 0.045% HG3 PRO 23 - HB2 ASP- 44 16.95 +/- 1.89 1.540% * 0.2888% (0.16 0.02 0.02) = 0.015% HB2 LYS+ 66 - HB2 ASP- 44 19.17 +/- 2.54 1.204% * 0.3264% (0.18 0.02 0.02) = 0.013% HB3 GLN 56 - HB2 ASP- 44 25.52 +/- 1.00 0.406% * 0.8028% (0.43 0.02 0.02) = 0.011% Distance limit 3.30 A violated in 8 structures by 1.28 A, kept. Peak 1955 (4.47, 2.56, 40.90 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 3.6, residual support = 43.5: O HA ASP- 44 - HB3 ASP- 44 2.73 +/- 0.30 93.438% * 99.5207% (0.88 10.0 1.00 3.60 43.54) = 99.994% kept T HA ASP- 90 - HB3 ASP- 44 15.87 +/- 3.47 1.005% * 0.2792% (0.25 1.0 10.00 0.02 0.02) = 0.003% HA MET 102 - HB3 ASP- 44 20.97 +/- 6.64 1.994% * 0.0568% (0.50 1.0 1.00 0.02 0.02) = 0.001% HA ALA 13 - HB3 ASP- 44 13.61 +/- 1.89 1.166% * 0.0729% (0.64 1.0 1.00 0.02 0.02) = 0.001% HA THR 62 - HB3 ASP- 44 13.01 +/- 3.05 1.672% * 0.0413% (0.36 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - HB3 ASP- 44 16.10 +/- 1.84 0.567% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA TYR 77 - HB3 ASP- 44 23.64 +/- 1.33 0.158% * 0.0136% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.02 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 = 43.5: O HA ASP- 44 - HB2 ASP- 44 2.82 +/- 0.17 93.300% * 99.7714% (0.88 10.0 3.30 43.54) = 99.997% kept HA MET 102 - HB2 ASP- 44 21.03 +/- 6.58 1.968% * 0.0570% (0.50 1.0 0.02 0.02) = 0.001% HA ALA 13 - HB2 ASP- 44 13.14 +/- 2.04 1.339% * 0.0731% (0.64 1.0 0.02 0.02) = 0.001% HA THR 62 - HB2 ASP- 44 13.55 +/- 3.00 1.380% * 0.0414% (0.36 1.0 0.02 0.02) = 0.001% HA ASP- 90 - HB2 ASP- 44 16.16 +/- 3.31 1.076% * 0.0280% (0.25 1.0 0.02 0.02) = 0.000% HA THR 14 - HB2 ASP- 44 15.48 +/- 2.23 0.762% * 0.0155% (0.14 1.0 0.02 0.02) = 0.000% HA TYR 77 - HB2 ASP- 44 23.18 +/- 1.32 0.175% * 0.0136% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.11 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 = 43.5: O HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.237% * 99.8418% (0.86 10.0 3.31 43.54) = 99.999% kept HB2 ASP- 93 - HB3 ASP- 44 15.59 +/- 6.13 0.683% * 0.0897% (0.77 1.0 0.02 0.02) = 0.001% HB3 PHE 51 - HB3 ASP- 44 22.55 +/- 0.84 0.047% * 0.0504% (0.43 1.0 0.02 0.02) = 0.000% HB2 ASP- 75 - HB3 ASP- 44 25.73 +/- 1.98 0.033% * 0.0181% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 2.40 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 = 5.71, residual support = 43.5: O HN ASP- 44 - HA ASP- 44 2.71 +/- 0.09 91.193% * 99.8337% (0.75 10.0 5.71 43.54) = 99.994% kept HN LYS+ 92 - HA ASP- 44 15.09 +/- 4.35 8.182% * 0.0606% (0.46 1.0 0.02 0.02) = 0.005% HN LYS+ 109 - HA ASP- 44 33.91 +/- 9.21 0.272% * 0.0560% (0.42 1.0 0.02 0.02) = 0.000% HN ALA 24 - HA ASP- 44 19.43 +/- 1.76 0.266% * 0.0320% (0.24 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 44 47.35 +/-11.89 0.087% * 0.0178% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.541, support = 7.06, residual support = 50.3: HN SER 45 - HB2 ASP- 44 3.58 +/- 0.47 76.573% * 82.3756% (0.54 7.24 51.70) = 97.119% kept HN LEU 37 - HB2 ASP- 44 7.73 +/- 0.89 9.665% * 13.5371% (0.84 0.76 0.02) = 2.014% kept HN GLU- 36 - HB2 ASP- 44 7.77 +/- 1.47 13.763% * 4.0874% (0.25 0.78 5.10) = 0.866% kept Distance limit 3.70 A violated in 0 structures by 0.09 A, kept. Peak 1964 (8.03, 2.69, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.885, support = 5.18, residual support = 43.5: O HN ASP- 44 - HB2 ASP- 44 2.18 +/- 0.18 96.231% * 99.8210% (0.88 10.0 5.18 43.54) = 99.999% kept HN LYS+ 92 - HB2 ASP- 44 15.99 +/- 4.16 1.068% * 0.0801% (0.71 1.0 0.02 0.02) = 0.001% HN LEU 35 - HB2 ASP- 44 9.48 +/- 1.58 1.685% * 0.0223% (0.20 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 44 15.40 +/- 3.13 0.810% * 0.0175% (0.16 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - HB2 ASP- 44 33.81 +/- 9.06 0.151% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 ASP- 44 47.16 +/-11.62 0.054% * 0.0341% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.37 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 = 5.79, residual support = 43.5: O HN ASP- 44 - HB3 ASP- 44 3.02 +/- 0.32 88.645% * 99.8210% (0.88 10.0 5.79 43.54) = 99.995% kept HN LYS+ 92 - HB3 ASP- 44 15.67 +/- 4.25 3.452% * 0.0801% (0.71 1.0 0.02 0.02) = 0.003% HN PHE 91 - HB3 ASP- 44 15.10 +/- 3.46 4.221% * 0.0175% (0.16 1.0 0.02 0.02) = 0.001% HN LEU 35 - HB3 ASP- 44 10.26 +/- 1.69 3.272% * 0.0223% (0.20 1.0 0.02 0.02) = 0.001% HN LYS+ 109 - HB3 ASP- 44 33.48 +/- 9.63 0.315% * 0.0249% (0.22 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 44 46.85 +/-12.05 0.094% * 0.0341% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.01 A, kept. Peak 1966 (8.24, 2.56, 40.90 ppm): 5 chemical-shift based assignments, quality = 0.66, support = 0.02, residual support = 0.02: HN ASP- 90 - HB3 ASP- 44 14.91 +/- 2.95 32.016% * 22.8959% (0.74 0.02 0.02) = 41.034% kept HN ASP- 93 - HB3 ASP- 44 15.63 +/- 5.20 34.084% * 9.3503% (0.30 0.02 0.02) = 17.840% kept HN ASP- 52 - HB3 ASP- 44 23.73 +/- 0.86 9.646% * 27.3505% (0.88 0.02 0.02) = 14.768% kept HN ASP- 70 - HB3 ASP- 44 21.03 +/- 1.88 14.802% * 16.6259% (0.54 0.02 0.02) = 13.776% kept HN THR 111 - HB3 ASP- 44 39.31 +/- 9.64 9.453% * 23.7774% (0.77 0.02 0.02) = 12.582% kept Distance limit 3.73 A violated in 20 structures by 8.64 A, eliminated. Peak unassigned. Peak 1967 (7.78, 2.56, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.818, support = 7.0, residual support = 51.4: HN SER 45 - HB3 ASP- 44 3.71 +/- 0.52 78.669% * 95.2432% (0.82 7.05 51.70) = 99.323% kept HN GLU- 36 - HB3 ASP- 44 8.68 +/- 1.47 11.141% * 2.7007% (0.87 0.19 5.10) = 0.399% kept HN LEU 37 - HB3 ASP- 44 8.77 +/- 1.31 10.190% * 2.0561% (0.50 0.25 0.02) = 0.278% kept Distance limit 4.40 A violated in 0 structures by 0.01 A, kept. Peak 1968 (4.53, 4.08, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.977, support = 3.0, residual support = 56.7: O T HA SER 45 - HB2 SER 45 2.89 +/- 0.17 82.222% * 94.1384% (0.98 10.0 10.00 3.00 56.89) = 99.727% kept HA THR 41 - HB2 SER 45 8.62 +/- 1.45 4.139% * 4.8268% (0.78 1.0 1.00 1.28 1.62) = 0.257% kept T HA TYR 100 - HB2 SER 45 18.45 +/- 5.87 1.058% * 0.6481% (0.67 1.0 10.00 0.02 0.02) = 0.009% HB THR 10 - HB2 SER 45 10.78 +/- 2.75 4.384% * 0.0388% (0.40 1.0 1.00 0.02 3.27) = 0.002% HA PHE 91 - HB2 SER 45 12.74 +/- 2.66 1.475% * 0.0935% (0.97 1.0 1.00 0.02 0.02) = 0.002% HB THR 11 - HB2 SER 45 10.81 +/- 1.92 2.716% * 0.0354% (0.37 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 20 - HB2 SER 45 17.63 +/- 2.41 0.468% * 0.0943% (0.98 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 93 - HB2 SER 45 13.80 +/- 4.40 1.737% * 0.0235% (0.24 1.0 1.00 0.02 0.02) = 0.001% HA MET 96 - HB2 SER 45 17.21 +/- 5.40 1.598% * 0.0165% (0.17 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB2 SER 45 21.72 +/- 1.04 0.203% * 0.0846% (0.88 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 3.25, residual support = 56.9: O T HA SER 45 - HB3 SER 45 2.59 +/- 0.23 70.575% * 97.7104% (0.96 10.0 10.00 3.25 56.89) = 99.965% kept T HA THR 41 - HB3 SER 45 9.69 +/- 1.12 1.599% * 0.7841% (0.77 1.0 10.00 0.02 1.62) = 0.018% T HA TYR 100 - HB3 SER 45 18.51 +/- 5.84 0.606% * 0.6727% (0.66 1.0 10.00 0.02 0.02) = 0.006% T HA SER 45 - HA VAL 38 14.24 +/- 2.02 0.953% * 0.1979% (0.20 1.0 10.00 0.02 0.02) = 0.003% HA PHE 91 - HB3 SER 45 12.24 +/- 2.70 1.156% * 0.0971% (0.96 1.0 1.00 0.02 0.02) = 0.002% HB THR 10 - HB3 SER 45 11.20 +/- 2.70 2.144% * 0.0403% (0.40 1.0 1.00 0.02 3.27) = 0.001% T HA TYR 100 - HA VAL 38 20.29 +/- 7.63 0.522% * 0.1363% (0.13 1.0 10.00 0.02 0.02) = 0.001% HB THR 11 - HB3 SER 45 11.45 +/- 1.86 1.450% * 0.0368% (0.36 1.0 1.00 0.02 0.02) = 0.001% HA THR 41 - HA VAL 38 8.03 +/- 1.03 3.013% * 0.0159% (0.16 1.0 1.00 0.02 1.10) = 0.001% HA LYS+ 20 - HA VAL 38 9.40 +/- 2.19 2.081% * 0.0198% (0.20 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 93 - HB3 SER 45 13.50 +/- 4.66 1.374% * 0.0244% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 20 - HB3 SER 45 18.46 +/- 2.34 0.244% * 0.0979% (0.97 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HA VAL 38 20.65 +/- 7.64 6.690% * 0.0035% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA PHE 91 - HA VAL 38 19.92 +/- 5.43 1.136% * 0.0197% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - HA VAL 38 11.75 +/- 4.16 2.696% * 0.0074% (0.07 1.0 1.00 0.02 0.13) = 0.000% HA MET 96 - HB3 SER 45 17.17 +/- 5.50 0.754% * 0.0172% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB THR 10 - HA VAL 38 11.98 +/- 2.51 1.513% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB3 SER 45 22.29 +/- 1.06 0.119% * 0.0878% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HA VAL 38 16.19 +/- 1.37 0.324% * 0.0178% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - HA VAL 38 19.46 +/- 5.52 1.052% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.901, support = 4.01, residual support = 30.1: QG2 THR 85 - HB2 SER 45 2.81 +/- 0.53 82.678% * 68.3948% (0.93 4.11 32.49) = 91.864% kept QG2 THR 10 - HB2 SER 45 7.75 +/- 1.91 15.887% * 31.5174% (0.61 2.88 3.27) = 8.134% kept HB3 LEU 61 - HB2 SER 45 12.69 +/- 2.34 1.436% * 0.0878% (0.24 0.02 0.02) = 0.002% Distance limit 3.80 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 = 0.737, support = 3.25, residual support = 11.3: QG2 VAL 43 - HB2 SER 45 6.62 +/- 0.76 29.112% * 43.8638% (0.75 3.81 22.70) = 43.096% kept QG2 THR 10 - HB2 SER 45 7.75 +/- 1.91 25.916% * 41.8351% (0.95 2.88 3.27) = 36.591% kept QG2 THR 41 - HB2 SER 45 6.12 +/- 2.10 43.202% * 13.9237% (0.33 2.71 1.62) = 20.301% kept HG LEU 57 - HB2 SER 45 17.24 +/- 1.40 1.316% * 0.1948% (0.63 0.02 0.02) = 0.009% HG3 ARG+ 74 - HB2 SER 45 25.06 +/- 1.97 0.455% * 0.1827% (0.59 0.02 0.02) = 0.003% Distance limit 3.60 A violated in 5 structures by 1.04 A, kept. Peak 1972 (0.84, 4.08, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.918, support = 5.56, residual support = 54.3: QG1 VAL 84 - HB2 SER 45 4.23 +/- 0.77 36.732% * 41.2346% (0.98 5.62 58.42) = 52.588% kept QG2 VAL 84 - HB2 SER 45 4.49 +/- 0.75 29.228% * 39.4687% (0.88 5.99 58.42) = 40.053% kept QG2 THR 10 - HB2 SER 45 7.75 +/- 1.91 13.286% * 15.1535% (0.70 2.88 3.27) = 6.990% kept QG2 ILE 9 - HB2 SER 45 11.01 +/- 2.25 2.495% * 3.3003% (0.98 0.45 0.02) = 0.286% kept QG2 VAL 39 - HB2 SER 45 7.94 +/- 2.74 10.368% * 0.1467% (0.98 0.02 0.02) = 0.053% QD1 ILE 9 - HB2 SER 45 11.95 +/- 2.23 1.802% * 0.1441% (0.96 0.02 0.02) = 0.009% QG2 ILE 79 - HB2 SER 45 11.21 +/- 0.95 1.739% * 0.1276% (0.85 0.02 0.02) = 0.008% QD2 LEU 37 - HB2 SER 45 10.96 +/- 1.07 2.014% * 0.1068% (0.71 0.02 0.02) = 0.007% QD1 LEU 68 - HB2 SER 45 15.41 +/- 1.18 0.668% * 0.1177% (0.78 0.02 0.02) = 0.003% HG LEU 71 - HB2 SER 45 18.45 +/- 1.75 0.429% * 0.1068% (0.71 0.02 0.02) = 0.002% QD1 LEU 50 - HB2 SER 45 16.67 +/- 0.62 0.525% * 0.0605% (0.40 0.02 0.02) = 0.001% QD1 LEU 7 - HB2 SER 45 15.06 +/- 1.18 0.715% * 0.0327% (0.22 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 0 structures by 0.27 A, kept. Peak 1973 (1.21, 3.88, 23.10 ppm): 6 chemical-shift based assignments, quality = 0.695, support = 4.34, residual support = 30.7: T QG2 THR 85 - HB3 SER 45 2.56 +/- 0.65 87.276% * 51.1594% (0.70 10.00 4.42 32.49) = 93.891% kept T QG2 THR 10 - HB3 SER 45 8.03 +/- 1.79 6.231% * 45.2785% (0.62 10.00 3.26 3.27) = 5.932% kept T QG2 THR 10 - HA VAL 38 10.45 +/- 1.54 2.392% * 3.4396% (0.13 10.00 0.75 0.02) = 0.173% kept T QG2 THR 85 - HA VAL 38 12.82 +/- 2.10 1.415% * 0.1036% (0.14 10.00 0.02 0.02) = 0.003% HG13 ILE 48 - HB3 SER 45 11.70 +/- 1.38 1.483% * 0.0157% (0.21 1.00 0.02 0.02) = 0.000% HG13 ILE 48 - HA VAL 38 13.22 +/- 2.05 1.203% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.342, support = 4.34, residual support = 84.9: O T QG2 VAL 38 - HA VAL 38 2.88 +/- 0.19 40.512% * 16.4858% (0.18 10.0 10.00 4.68 119.24) = 65.892% kept T QG2 THR 10 - HB3 SER 45 8.03 +/- 1.79 3.897% * 70.9641% (0.80 1.0 10.00 3.26 3.27) = 27.282% kept QD2 LEU 37 - HA VAL 38 3.48 +/- 1.28 35.745% * 0.8901% (0.03 1.0 1.00 6.62 93.53) = 3.139% kept T QG1 VAL 39 - HA VAL 38 5.31 +/- 0.42 7.487% * 3.8800% (0.04 1.0 10.00 5.53 86.14) = 2.866% kept T QG2 THR 10 - HA VAL 38 10.45 +/- 1.54 1.194% * 5.3908% (0.16 1.0 10.00 0.75 0.02) = 0.635% kept T QG2 VAL 38 - HB3 SER 45 11.39 +/- 1.77 0.974% * 0.8138% (0.91 1.0 10.00 0.02 0.02) = 0.078% T QG1 VAL 39 - HB3 SER 45 9.40 +/- 1.82 1.733% * 0.1915% (0.21 1.0 10.00 0.02 0.02) = 0.033% T QG1 VAL 97 - HB3 SER 45 13.62 +/- 4.55 1.409% * 0.1915% (0.21 1.0 10.00 0.02 0.02) = 0.027% T QD1 LEU 7 - HB3 SER 45 15.46 +/- 1.17 0.284% * 0.5218% (0.59 1.0 10.00 0.02 0.02) = 0.015% T QG1 VAL 97 - HA VAL 38 16.43 +/- 6.45 3.780% * 0.0388% (0.04 1.0 10.00 0.02 0.02) = 0.014% T QD1 LEU 7 - HA VAL 38 11.97 +/- 1.49 0.706% * 0.1057% (0.12 1.0 10.00 0.02 0.02) = 0.007% T QD1 LEU 50 - HB3 SER 45 16.74 +/- 0.69 0.221% * 0.3229% (0.36 1.0 10.00 0.02 0.02) = 0.007% T QD1 LEU 50 - HA VAL 38 16.76 +/- 1.74 0.251% * 0.0654% (0.07 1.0 10.00 0.02 0.02) = 0.002% QD2 LEU 37 - HB3 SER 45 11.79 +/- 1.33 0.844% * 0.0133% (0.15 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 73 - HB3 SER 45 15.54 +/- 1.91 0.312% * 0.0192% (0.21 1.0 1.00 0.02 0.02) = 0.001% QG1 VAL 114 - HB3 SER 45 39.86 +/- 9.29 0.054% * 0.0843% (0.95 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HA VAL 38 41.99 +/-11.18 0.159% * 0.0171% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 73 - HA VAL 38 14.58 +/- 1.85 0.437% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.02 A, kept. Peak 1975 (1.00, 3.88, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.365, support = 3.94, residual support = 84.7: O T QG1 VAL 38 - HA VAL 38 2.11 +/- 0.07 81.837% * 7.2861% (0.19 10.0 10.00 4.63 119.24) = 69.073% kept T QG2 THR 10 - HB3 SER 45 8.03 +/- 1.79 2.995% * 36.6121% (0.96 1.0 10.00 3.26 3.27) = 12.701% kept T QG1 VAL 43 - HB3 SER 45 7.10 +/- 0.46 2.269% * 28.9412% (0.97 1.0 10.00 1.58 22.70) = 7.605% kept T QG2 THR 41 - HB3 SER 45 7.05 +/- 1.76 3.573% * 16.2471% (0.43 1.0 10.00 1.98 1.62) = 6.724% kept T QG1 VAL 43 - HA VAL 38 6.35 +/- 1.18 4.300% * 7.1188% (0.20 1.0 10.00 1.92 3.60) = 3.546% kept T QG2 THR 10 - HA VAL 38 10.45 +/- 1.54 0.872% * 2.7813% (0.20 1.0 10.00 0.75 0.02) = 0.281% kept T QG2 THR 62 - HB3 SER 45 10.69 +/- 2.65 1.398% * 0.2226% (0.59 1.0 10.00 0.02 0.02) = 0.036% T QG1 VAL 38 - HB3 SER 45 12.74 +/- 1.62 0.575% * 0.3597% (0.95 1.0 10.00 0.02 0.02) = 0.024% T QG2 THR 106 - HB3 SER 45 24.23 +/- 7.26 0.133% * 0.3183% (0.84 1.0 10.00 0.02 0.02) = 0.005% T QG2 THR 106 - HA VAL 38 26.03 +/- 8.49 0.238% * 0.0645% (0.17 1.0 10.00 0.02 0.02) = 0.002% T QG2 THR 62 - HA VAL 38 16.92 +/- 1.63 0.178% * 0.0451% (0.12 1.0 10.00 0.02 0.02) = 0.001% QG2 THR 41 - HA VAL 38 7.97 +/- 0.59 1.634% * 0.0033% (0.09 1.0 1.00 0.02 1.10) = 0.001% Distance limit 2.87 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 = 0.953, support = 5.73, residual support = 58.0: T QG2 VAL 84 - HA SER 45 3.04 +/- 0.64 35.509% * 72.1383% (0.99 10.00 5.72 58.42) = 73.433% kept QG1 VAL 84 - HA SER 45 2.69 +/- 0.90 49.687% * 18.1674% (0.86 1.00 5.81 58.42) = 25.877% kept QG2 THR 10 - HA SER 45 7.87 +/- 1.74 2.636% * 8.9574% (0.69 1.00 3.56 3.27) = 0.677% kept QG2 VAL 39 - HA SER 45 9.16 +/- 1.94 1.609% * 0.0666% (0.91 1.00 0.02 0.02) = 0.003% T QG2 VAL 84 - HA TYR 100 15.46 +/- 4.42 0.506% * 0.1270% (0.17 10.00 0.02 0.02) = 0.002% QG2 ILE 79 - HA SER 45 10.65 +/- 0.97 0.725% * 0.0720% (0.99 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - HA SER 45 11.20 +/- 2.21 0.791% * 0.0647% (0.89 1.00 0.02 0.02) = 0.001% QD2 LEU 61 - HA SER 45 9.08 +/- 2.35 2.113% * 0.0201% (0.27 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - HA SER 45 12.09 +/- 2.08 0.555% * 0.0578% (0.79 1.00 0.02 0.02) = 0.001% T QG2 THR 10 - HA TYR 100 16.82 +/- 4.09 0.257% * 0.0885% (0.12 10.00 0.02 0.02) = 0.001% QD2 LEU 37 - HA SER 45 11.55 +/- 1.36 0.582% * 0.0323% (0.44 1.00 0.02 0.02) = 0.001% HG LEU 71 - HA SER 45 16.35 +/- 1.97 0.238% * 0.0682% (0.94 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HA TYR 100 15.25 +/- 5.35 1.140% * 0.0110% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HA TYR 100 16.51 +/- 6.02 1.062% * 0.0117% (0.16 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HA SER 45 14.29 +/- 1.27 0.296% * 0.0380% (0.52 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HA TYR 100 18.52 +/- 5.70 0.393% * 0.0102% (0.14 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HA SER 45 15.55 +/- 0.56 0.234% * 0.0143% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HA TYR 100 17.92 +/- 4.34 0.234% * 0.0127% (0.17 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HA TYR 100 17.33 +/- 5.86 0.479% * 0.0057% (0.08 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HA TYR 100 18.23 +/- 4.99 0.211% * 0.0114% (0.16 1.00 0.02 0.02) = 0.000% QD2 LEU 61 - HA TYR 100 18.13 +/- 4.82 0.323% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HA TYR 100 20.16 +/- 5.26 0.152% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA TYR 100 24.86 +/- 5.18 0.075% * 0.0120% (0.16 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HA TYR 100 21.61 +/- 4.90 0.191% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.06 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 = 5.84, residual support = 73.5: HN MET 46 - HB2 SER 45 3.97 +/- 0.38 100.000% *100.0000% (0.82 5.84 73.48) = 100.000% kept Distance limit 4.42 A violated in 0 structures by 0.02 A, kept. Peak 1979 (7.77, 4.08, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.673, support = 5.41, residual support = 56.9: O HN SER 45 - HB2 SER 45 2.83 +/- 0.50 94.990% * 99.8149% (0.67 10.0 5.41 56.89) = 99.995% kept HN GLU- 36 - HB2 SER 45 9.98 +/- 1.22 2.502% * 0.1402% (0.95 1.0 0.02 0.02) = 0.004% HN LEU 37 - HB2 SER 45 10.44 +/- 0.60 2.509% * 0.0448% (0.30 1.0 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 0.02 A, kept. Peak 1980 (8.64, 4.08, 23.10 ppm): 5 chemical-shift based assignments, quality = 0.758, support = 6.8, residual support = 38.7: HN THR 85 - HB2 SER 45 3.26 +/- 0.68 61.919% * 58.7333% (0.85 6.63 32.49) = 75.231% kept HN VAL 84 - HB2 SER 45 4.13 +/- 0.65 31.855% * 36.9568% (0.48 7.43 58.42) = 24.353% kept HN VAL 82 - HB2 SER 45 8.04 +/- 0.80 4.756% * 4.2135% (0.48 0.85 0.02) = 0.415% kept HN LEU 61 - HB2 SER 45 12.86 +/- 1.33 1.353% * 0.0455% (0.22 0.02 0.02) = 0.001% HN MET 1 - HB2 SER 45 28.22 +/- 1.49 0.118% * 0.0509% (0.24 0.02 0.02) = 0.000% Distance limit 4.11 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 = 0.184, support = 8.02, residual support = 114.7: O HN VAL 38 - HA VAL 38 2.80 +/- 0.06 70.574% * 66.7414% (0.18 10.0 8.17 119.24) = 96.175% kept HN THR 41 - HA VAL 38 5.93 +/- 0.50 7.925% * 18.6904% (0.19 1.0 5.22 1.10) = 3.024% kept HD22 ASN 12 - HB3 SER 45 7.02 +/- 1.64 10.430% * 1.8813% (0.43 1.0 0.24 0.02) = 0.401% kept HN THR 41 - HB3 SER 45 10.01 +/- 0.77 1.610% * 8.5244% (0.96 1.0 0.48 1.62) = 0.280% kept HN THR 14 - HB3 SER 45 11.25 +/- 1.27 1.233% * 3.2837% (0.51 1.0 0.35 0.02) = 0.083% QE PHE 16 - HA VAL 38 10.40 +/- 3.58 3.993% * 0.3322% (0.08 1.0 0.22 0.02) = 0.027% HN VAL 38 - HB3 SER 45 12.54 +/- 0.95 0.843% * 0.3295% (0.89 1.0 0.02 0.02) = 0.006% QE PHE 16 - HB3 SER 45 14.98 +/- 2.17 0.632% * 0.1467% (0.40 1.0 0.02 0.02) = 0.002% HN THR 14 - HA VAL 38 12.26 +/- 3.76 1.892% * 0.0380% (0.10 1.0 0.02 0.02) = 0.001% HD22 ASN 12 - HA VAL 38 14.20 +/- 2.96 0.867% * 0.0324% (0.09 1.0 0.02 0.02) = 0.001% Distance limit 3.37 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 = 6.02, residual support = 57.0: O HN SER 45 - HB3 SER 45 3.49 +/- 0.39 60.681% * 93.4349% (0.66 10.0 6.03 56.89) = 98.441% kept HN LEU 37 - HA VAL 38 5.22 +/- 0.15 19.476% * 2.8552% (0.06 1.0 6.71 93.53) = 0.965% kept HN GLU- 36 - HA VAL 38 6.55 +/- 0.20 9.930% * 3.2200% (0.19 1.0 2.42 15.07) = 0.555% kept HN SER 45 - HA VAL 38 11.73 +/- 1.71 5.876% * 0.3165% (0.13 1.0 0.33 0.02) = 0.032% HN GLU- 36 - HB3 SER 45 10.85 +/- 0.82 2.185% * 0.1313% (0.93 1.0 0.02 0.02) = 0.005% HN LEU 37 - HB3 SER 45 11.41 +/- 0.82 1.852% * 0.0420% (0.30 1.0 0.02 0.02) = 0.001% Distance limit 3.44 A violated in 0 structures by 0.11 A, kept. Peak 1983 (8.31, 3.88, 23.10 ppm): 18 chemical-shift based assignments, quality = 0.181, support = 8.08, residual support = 84.8: O HN VAL 39 - HA VAL 38 3.55 +/- 0.03 68.783% * 91.3973% (0.18 10.0 8.19 86.14) = 98.487% kept HN ASP- 83 - HB3 SER 45 6.29 +/- 0.90 15.031% * 6.2520% (0.24 1.0 1.03 0.02) = 1.472% kept HN VAL 39 - HB3 SER 45 11.58 +/- 1.16 2.170% * 0.4512% (0.89 1.0 0.02 0.02) = 0.015% HN MET 102 - HB3 SER 45 19.89 +/- 6.34 1.287% * 0.3735% (0.74 1.0 0.02 0.02) = 0.008% HN LEU 28 - HB3 SER 45 15.95 +/- 1.58 0.842% * 0.4240% (0.84 1.0 0.02 0.02) = 0.006% HN GLU- 101 - HB3 SER 45 19.11 +/- 6.18 1.833% * 0.1219% (0.24 1.0 0.02 0.02) = 0.003% HN MET 102 - HA VAL 38 21.92 +/- 8.14 2.102% * 0.0757% (0.15 1.0 0.02 0.02) = 0.002% HN GLN 56 - HB3 SER 45 23.01 +/- 1.19 0.260% * 0.3549% (0.70 1.0 0.02 0.02) = 0.001% HN SER 103 - HB3 SER 45 21.59 +/- 6.28 0.744% * 0.0967% (0.19 1.0 0.02 0.02) = 0.001% HN LEU 28 - HA VAL 38 16.89 +/- 0.78 0.653% * 0.0859% (0.17 1.0 0.02 0.02) = 0.001% HN GLU- 101 - HA VAL 38 20.86 +/- 7.79 1.852% * 0.0247% (0.05 1.0 0.02 0.02) = 0.001% HN ASP- 83 - HA VAL 38 13.68 +/- 2.25 1.583% * 0.0247% (0.05 1.0 0.02 0.02) = 0.001% HN SER 103 - HA VAL 38 23.70 +/- 7.66 1.958% * 0.0196% (0.04 1.0 0.02 0.02) = 0.001% HN GLN 56 - HA VAL 38 24.22 +/- 1.61 0.227% * 0.0719% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HB3 SER 45 24.60 +/- 1.32 0.213% * 0.0661% (0.13 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB3 SER 45 42.05 +/- 9.88 0.082% * 0.1219% (0.24 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA VAL 38 44.30 +/-11.94 0.168% * 0.0247% (0.05 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HA VAL 38 24.88 +/- 1.89 0.212% * 0.0134% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.772, support = 7.45, residual support = 37.0: HN THR 85 - HB3 SER 45 2.46 +/- 0.55 69.809% * 58.8890% (0.84 7.30 32.49) = 82.212% kept HN VAL 84 - HB3 SER 45 3.70 +/- 0.80 23.734% * 37.1026% (0.47 8.20 58.42) = 17.610% kept HN VAL 82 - HB3 SER 45 8.07 +/- 0.88 2.300% * 3.8336% (0.47 0.85 0.02) = 0.176% kept HN THR 85 - HA VAL 38 15.29 +/- 2.30 1.259% * 0.0327% (0.17 0.02 0.02) = 0.001% HN LEU 61 - HB3 SER 45 12.60 +/- 1.53 0.724% * 0.0414% (0.21 0.02 0.02) = 0.001% HN VAL 84 - HA VAL 38 14.34 +/- 1.90 1.061% * 0.0183% (0.10 0.02 0.02) = 0.000% HN VAL 82 - HA VAL 38 13.75 +/- 1.70 0.622% * 0.0183% (0.10 0.02 0.02) = 0.000% HN MET 1 - HB3 SER 45 28.70 +/- 1.47 0.060% * 0.0463% (0.24 0.02 0.02) = 0.000% HN LEU 61 - HA VAL 38 17.76 +/- 1.95 0.296% * 0.0084% (0.04 0.02 0.02) = 0.000% HN MET 1 - HA VAL 38 23.57 +/- 2.08 0.137% * 0.0094% (0.05 0.02 0.02) = 0.000% Distance limit 4.49 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 = 5.84, residual support = 73.5: O HN MET 46 - HA SER 45 3.18 +/- 0.22 62.914% * 99.9002% (0.98 10.0 5.84 73.48) = 99.996% kept QE PHE 91 - HA SER 45 11.44 +/- 3.44 7.313% * 0.0136% (0.13 1.0 0.02 0.02) = 0.002% QD PHE 16 - HA TYR 100 20.59 +/- 7.24 8.353% * 0.0055% (0.05 1.0 0.02 0.02) = 0.001% QE PHE 91 - HA TYR 100 15.13 +/- 7.57 17.872% * 0.0024% (0.02 1.0 0.02 0.02) = 0.001% HN ASP- 63 - HA SER 45 11.75 +/- 1.75 1.569% * 0.0251% (0.25 1.0 0.02 0.02) = 0.001% HN MET 46 - HA TYR 100 18.43 +/- 5.07 1.005% * 0.0176% (0.17 1.0 0.02 0.02) = 0.000% QD PHE 16 - HA SER 45 15.97 +/- 1.54 0.566% * 0.0311% (0.31 1.0 0.02 0.02) = 0.000% HN ASP- 63 - HA TYR 100 22.63 +/- 5.28 0.409% * 0.0044% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.47 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 = 5.41, residual support = 56.9: O HN SER 45 - HA SER 45 2.89 +/- 0.06 92.930% * 99.7900% (0.99 10.0 5.41 56.89) = 99.996% kept HN GLU- 36 - HA SER 45 9.90 +/- 0.70 2.446% * 0.0801% (0.79 1.0 0.02 0.02) = 0.002% HN LEU 37 - HA SER 45 10.82 +/- 1.01 1.953% * 0.0835% (0.83 1.0 0.02 0.02) = 0.002% HN SER 45 - HA TYR 100 18.30 +/- 5.63 1.344% * 0.0176% (0.17 1.0 0.02 0.02) = 0.000% HN LEU 37 - HA TYR 100 19.74 +/- 6.47 0.728% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% HN GLU- 36 - HA TYR 100 19.95 +/- 5.89 0.598% * 0.0141% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.65 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 = 7.36, residual support = 121.8: O HN MET 46 - HB2 MET 46 3.10 +/- 0.54 100.000% *100.0000% (0.66 10.0 7.36 121.79) = 100.000% kept Distance limit 3.76 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 = 0.533, support = 6.56, residual support = 71.8: HN SER 45 - HB3 MET 46 4.04 +/- 0.58 60.783% * 94.6787% (0.53 6.70 73.48) = 97.672% kept HN GLU- 36 - HB3 MET 46 6.20 +/- 1.46 26.210% * 5.1481% (0.56 0.34 0.02) = 2.290% kept HN LEU 37 - HB3 MET 46 7.72 +/- 1.31 13.007% * 0.1732% (0.33 0.02 0.02) = 0.038% Distance limit 5.25 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 = 0.545, support = 6.82, residual support = 73.3: HN SER 45 - HB2 MET 46 4.57 +/- 0.87 62.591% * 99.0916% (0.55 6.83 73.48) = 99.737% kept HN GLU- 36 - HB2 MET 46 6.95 +/- 1.63 25.753% * 0.4075% (0.77 0.02 0.02) = 0.169% kept HN LEU 37 - HB2 MET 46 8.36 +/- 1.86 11.655% * 0.5009% (0.24 0.08 0.02) = 0.094% Distance limit 4.85 A violated in 0 structures by 0.14 A, kept. Peak 1990 (9.06, 1.96, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 6.8, residual support = 78.5: HN ARG+ 47 - HB2 MET 46 3.53 +/- 0.77 100.000% *100.0000% (0.79 6.80 78.50) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.02 A, kept. Peak 1991 (9.05, 1.81, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.517, support = 7.4, residual support = 78.5: HN ARG+ 47 - HB3 MET 46 4.09 +/- 0.26 100.000% *100.0000% (0.52 7.40 78.50) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.01 A, kept. Peak 1992 (7.24, 1.81, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.481, support = 7.68, residual support = 121.8: O HN MET 46 - HB3 MET 46 2.50 +/- 0.44 100.000% *100.0000% (0.48 10.0 7.68 121.79) = 100.000% kept Distance limit 3.65 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 = 0.703, support = 6.75, residual support = 121.7: HN MET 46 - HG2 MET 46 4.23 +/- 0.41 80.352% * 99.4338% (0.70 6.75 121.79) = 99.944% kept QE PHE 91 - HG2 MET 46 10.88 +/- 2.54 8.895% * 0.4005% (0.10 0.20 0.02) = 0.045% QD PHE 16 - HG2 MET 46 11.23 +/- 1.67 6.550% * 0.0917% (0.22 0.02 0.02) = 0.008% HN ASP- 63 - HG2 MET 46 11.80 +/- 1.93 4.203% * 0.0741% (0.18 0.02 0.02) = 0.004% Distance limit 4.33 A violated in 0 structures by 0.11 A, kept. Peak 1994 (8.62, 2.23, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.689, support = 3.98, residual support = 15.1: HN VAL 82 - HG2 MET 46 4.09 +/- 1.41 62.038% * 88.3579% (0.70 4.02 15.43) = 97.407% kept HN THR 85 - HG2 MET 46 7.51 +/- 0.92 13.320% * 10.4566% (0.12 2.69 1.43) = 2.475% kept HN LEU 61 - HG2 MET 46 9.17 +/- 2.00 12.752% * 0.4098% (0.66 0.02 0.02) = 0.093% HN GLU- 19 - HG2 MET 46 13.19 +/- 2.37 9.449% * 0.0685% (0.11 0.02 0.02) = 0.012% HN LEU 57 - HG2 MET 46 15.48 +/- 1.21 1.825% * 0.2872% (0.46 0.02 0.02) = 0.009% HN MET 1 - HG2 MET 46 24.18 +/- 1.97 0.616% * 0.4200% (0.67 0.02 0.02) = 0.005% Distance limit 4.53 A violated in 1 structures by 0.39 A, kept. Peak 1995 (9.06, 2.23, 30.54 ppm): 1 chemical-shift based assignment, quality = 0.71, support = 6.84, residual support = 78.5: HN ARG+ 47 - HG2 MET 46 3.57 +/- 0.77 100.000% *100.0000% (0.71 6.84 78.50) = 100.000% kept Distance limit 4.11 A violated in 0 structures by 0.13 A, kept. Peak 1996 (8.61, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.76, support = 3.04, residual support = 15.4: HN VAL 82 - HA MET 46 3.70 +/- 0.52 87.989% * 97.5238% (0.76 3.04 15.43) = 99.907% kept HN LEU 61 - HA MET 46 9.24 +/- 1.33 8.226% * 0.7657% (0.91 0.02 0.02) = 0.073% HN LEU 57 - HA MET 46 15.91 +/- 1.17 1.301% * 0.6882% (0.82 0.02 0.02) = 0.010% HN GLU- 19 - HA MET 46 15.37 +/- 2.22 2.168% * 0.2618% (0.31 0.02 0.02) = 0.007% HN MET 1 - HA MET 46 25.91 +/- 1.41 0.316% * 0.7606% (0.90 0.02 0.02) = 0.003% Distance limit 3.47 A violated in 0 structures by 0.34 A, kept. Peak 1997 (9.06, 5.11, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.911, support = 6.62, residual support = 78.5: O HN ARG+ 47 - HA MET 46 2.34 +/- 0.09 100.000% *100.0000% (0.91 10.0 6.62 78.50) = 100.000% kept Distance limit 2.98 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 = 4.89, residual support = 32.7: HA VAL 43 - HB3 MET 46 2.76 +/- 0.85 98.494% * 99.6061% (0.57 4.89 32.71) = 99.994% kept HA2 GLY 59 - HB3 MET 46 14.33 +/- 1.39 1.506% * 0.3939% (0.56 0.02 0.02) = 0.006% Distance limit 4.12 A violated in 0 structures by 0.04 A, kept. Peak 1999 (2.98, 1.81, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.46, support = 4.03, residual support = 41.0: HE2 LYS+ 32 - HB3 MET 46 5.58 +/- 3.34 57.933% * 33.2820% (0.57 1.00 1.92 4.03) = 50.194% kept HD3 ARG+ 47 - HB3 MET 46 7.63 +/- 1.67 29.185% * 65.4116% (0.35 1.00 6.18 78.50) = 49.697% kept HB3 PHE 91 - HB3 MET 46 12.12 +/- 2.64 6.219% * 0.3132% (0.52 1.00 0.02 0.02) = 0.051% T HG2 MET 26 - HB3 MET 46 13.19 +/- 1.53 3.196% * 0.5388% (0.09 10.00 0.02 0.02) = 0.045% HB2 ASP- 52 - HB3 MET 46 18.21 +/- 1.06 1.164% * 0.2796% (0.46 1.00 0.02 0.02) = 0.008% HB2 TYR 100 - HB3 MET 46 19.45 +/- 4.62 1.636% * 0.0971% (0.16 1.00 0.02 0.02) = 0.004% HB2 ASP- 55 - HB3 MET 46 21.44 +/- 1.68 0.667% * 0.0777% (0.13 1.00 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.24 A, kept. Peak 2000 (2.64, 1.81, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.439, support = 2.08, residual support = 3.89: HE3 LYS+ 32 - HB3 MET 46 5.80 +/- 3.25 69.354% * 84.2308% (0.44 2.14 4.03) = 96.461% kept QB MET 102 - HB3 MET 46 18.29 +/- 5.22 15.770% * 13.0081% (0.42 0.35 0.02) = 3.387% kept HB3 ASP- 70 - HB3 MET 46 18.28 +/- 1.51 5.889% * 0.7069% (0.40 0.02 0.02) = 0.069% QB ASP- 105 - HB3 MET 46 23.66 +/- 5.85 2.290% * 0.9500% (0.53 0.02 0.02) = 0.036% HB2 ASP- 75 - HB3 MET 46 20.48 +/- 1.52 5.113% * 0.3176% (0.18 0.02 0.02) = 0.027% QB ASP- 112 - HB3 MET 46 39.30 +/- 8.90 1.583% * 0.7865% (0.44 0.02 0.02) = 0.021% Distance limit 4.44 A violated in 2 structures by 1.02 A, kept. Peak 2001 (0.97, 1.81, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.543, support = 7.38, residual support = 33.9: T QG2 THR 10 - HB3 MET 46 4.96 +/- 1.57 32.010% * 74.2865% (0.56 10.00 8.22 35.86) = 70.724% kept QG2 VAL 43 - HB3 MET 46 4.12 +/- 1.11 41.935% * 20.3267% (0.53 1.00 5.76 32.71) = 25.352% kept QG2 THR 41 - HB3 MET 46 6.16 +/- 2.02 24.790% * 5.3211% (0.30 1.00 2.65 5.43) = 3.923% kept HG LEU 57 - HB3 MET 46 14.04 +/- 0.99 0.948% * 0.0343% (0.26 1.00 0.02 0.02) = 0.001% HG3 ARG+ 74 - HB3 MET 46 20.15 +/- 2.06 0.316% * 0.0314% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.04 A, kept. Peak 2002 (0.84, 1.81, 37.34 ppm): 12 chemical-shift based assignments, quality = 0.482, support = 5.95, residual support = 27.9: T QG2 THR 10 - HB3 MET 46 4.96 +/- 1.57 20.090% * 35.3973% (0.40 10.00 8.22 35.86) = 46.820% kept QG2 VAL 84 - HB3 MET 46 4.68 +/- 0.88 21.696% * 17.2289% (0.57 1.00 6.83 36.08) = 24.610% kept T QG2 ILE 9 - HB3 MET 46 7.29 +/- 2.24 10.760% * 22.2338% (0.53 10.00 0.95 0.34) = 15.750% kept QG1 VAL 84 - HB3 MET 46 5.85 +/- 0.68 10.319% * 8.8483% (0.52 1.00 3.90 36.08) = 6.011% kept T QG2 ILE 79 - HB3 MET 46 7.02 +/- 1.04 6.579% * 13.2422% (0.57 10.00 0.53 0.02) = 5.735% kept QD1 ILE 9 - HB3 MET 46 8.04 +/- 2.06 5.990% * 2.0943% (0.48 1.00 0.99 0.34) = 0.826% kept QD2 LEU 61 - HB3 MET 46 8.83 +/- 2.47 5.747% * 0.4370% (0.14 1.00 0.69 0.02) = 0.165% kept QG2 VAL 39 - HB3 MET 46 6.53 +/- 2.13 12.606% * 0.0478% (0.55 1.00 0.02 0.02) = 0.040% T QD1 LEU 68 - HB3 MET 46 11.28 +/- 1.55 1.493% * 0.2864% (0.33 10.00 0.02 0.02) = 0.028% T QD1 LEU 50 - HB3 MET 46 12.84 +/- 0.91 0.942% * 0.1126% (0.13 10.00 0.02 0.02) = 0.007% QD2 LEU 37 - HB3 MET 46 9.10 +/- 1.22 3.042% * 0.0246% (0.28 1.00 0.02 0.02) = 0.005% HG LEU 71 - HB3 MET 46 14.59 +/- 1.61 0.736% * 0.0467% (0.53 1.00 0.02 0.02) = 0.002% Distance limit 4.43 A violated in 0 structures by 0.02 A, kept. Peak 2003 (0.65, 1.81, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.515, support = 5.22, residual support = 17.7: T QD1 ILE 48 - HB3 MET 46 4.22 +/- 0.72 50.264% * 70.3652% (0.58 10.00 4.92 15.49) = 83.122% kept T QG2 THR 10 - HB3 MET 46 4.96 +/- 1.57 36.676% * 15.6830% (0.13 10.00 8.22 35.86) = 13.518% kept T QD1 LEU 31 - HB3 MET 46 7.65 +/- 1.12 10.270% * 13.9145% (0.56 10.00 0.41 0.02) = 3.358% kept QG1 VAL 4 - HB3 MET 46 14.14 +/- 1.67 1.695% * 0.0264% (0.22 1.00 0.02 0.02) = 0.001% QB ALA 24 - HB3 MET 46 15.69 +/- 1.23 1.094% * 0.0109% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.06 A, kept. Peak 2004 (3.70, 1.96, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.732, support = 4.81, residual support = 32.7: HA VAL 43 - HB2 MET 46 3.51 +/- 0.95 97.381% * 99.6566% (0.73 4.81 32.71) = 99.991% kept HA2 GLY 59 - HB2 MET 46 14.10 +/- 1.29 2.619% * 0.3434% (0.61 0.02 0.02) = 0.009% Distance limit 4.30 A violated in 0 structures by 0.08 A, kept. Peak 2005 (2.64, 1.96, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.605, support = 0.742, residual support = 3.99: HE3 LYS+ 32 - HB2 MET 46 6.59 +/- 3.23 67.943% * 89.3692% (0.61 0.75 4.03) = 98.903% kept QB MET 102 - HB2 MET 46 18.38 +/- 5.09 15.642% * 2.2644% (0.58 0.02 0.02) = 0.577% kept HB3 ASP- 70 - HB2 MET 46 18.55 +/- 1.82 5.954% * 2.1421% (0.55 0.02 0.02) = 0.208% kept QB ASP- 105 - HB2 MET 46 23.75 +/- 5.93 3.305% * 2.8787% (0.73 0.02 0.02) = 0.155% kept HB2 ASP- 75 - HB2 MET 46 20.47 +/- 1.62 5.208% * 0.9625% (0.24 0.02 0.02) = 0.082% QB ASP- 112 - HB2 MET 46 39.43 +/- 9.08 1.948% * 2.3832% (0.61 0.02 0.02) = 0.076% Distance limit 4.86 A violated in 5 structures by 1.31 A, kept. Peak 2006 (0.97, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.696, support = 4.36, residual support = 20.1: T QG2 THR 41 - HB2 MET 46 6.67 +/- 2.46 26.475% * 56.6979% (0.61 10.00 2.83 5.43) = 49.355% kept QG2 THR 10 - HB2 MET 46 4.43 +/- 1.49 41.751% * 20.1494% (0.78 1.00 5.55 35.86) = 27.660% kept QG2 VAL 43 - HB2 MET 46 4.70 +/- 0.95 30.240% * 23.1176% (0.79 1.00 6.23 32.71) = 22.985% kept HG LEU 57 - HB2 MET 46 13.63 +/- 1.26 1.167% * 0.0185% (0.20 1.00 0.02 0.02) = 0.001% HG3 ARG+ 74 - HB2 MET 46 20.07 +/- 2.21 0.368% * 0.0165% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.09 A, kept. Peak 2007 (0.83, 1.96, 37.34 ppm): 11 chemical-shift based assignments, quality = 0.638, support = 4.71, residual support = 33.4: QG2 VAL 84 - HB2 MET 46 4.59 +/- 0.94 22.985% * 36.2949% (0.75 1.00 4.87 36.08) = 44.959% kept QG2 THR 10 - HB2 MET 46 4.43 +/- 1.49 24.008% * 29.8754% (0.54 1.00 5.55 35.86) = 38.654% kept QG1 VAL 84 - HB2 MET 46 5.91 +/- 0.76 9.443% * 17.9967% (0.55 1.00 3.33 36.08) = 9.158% kept QG2 ILE 9 - HB2 MET 46 6.96 +/- 2.06 12.449% * 7.4416% (0.58 1.00 1.30 0.34) = 4.993% kept QG2 ILE 79 - HB2 MET 46 6.87 +/- 1.24 6.261% * 3.3598% (0.77 1.00 0.44 0.02) = 1.134% kept QD2 LEU 61 - HB2 MET 46 8.83 +/- 2.29 4.940% * 1.9659% (0.36 1.00 0.56 0.02) = 0.523% kept QD1 ILE 9 - HB2 MET 46 7.76 +/- 1.91 6.677% * 1.2719% (0.48 1.00 0.27 0.34) = 0.458% kept T HG LEU 71 - HB2 MET 46 14.89 +/- 2.09 0.681% * 1.5758% (0.79 10.00 0.02 0.02) = 0.058% QG2 VAL 39 - HB2 MET 46 6.75 +/- 1.88 8.055% * 0.1204% (0.61 1.00 0.02 0.02) = 0.052% QD2 LEU 37 - HB2 MET 46 9.48 +/- 1.74 3.255% * 0.0438% (0.22 1.00 0.02 0.02) = 0.008% QD1 LEU 68 - HB2 MET 46 11.56 +/- 1.37 1.247% * 0.0538% (0.27 1.00 0.02 0.02) = 0.004% Distance limit 4.40 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 = 0.296, support = 4.15, residual support = 22.8: QD1 ILE 48 - HB2 MET 46 4.29 +/- 0.61 45.676% * 53.9403% (0.39 3.40 15.49) = 60.548% kept QG2 THR 10 - HB2 MET 46 4.43 +/- 1.49 43.902% * 34.6716% (0.15 5.55 35.86) = 37.407% kept QD1 LEU 31 - HB2 MET 46 7.93 +/- 1.28 7.978% * 10.2496% (0.27 0.92 0.02) = 2.009% kept QG1 VAL 4 - HB2 MET 46 14.40 +/- 1.73 1.509% * 0.6397% (0.78 0.02 0.02) = 0.024% QB ALA 24 - HB2 MET 46 15.91 +/- 1.29 0.934% * 0.4988% (0.61 0.02 0.02) = 0.011% Distance limit 4.50 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 = 121.8: O T HB2 MET 46 - HG2 MET 46 2.59 +/- 0.27 84.338% * 98.6178% (0.64 10.0 10.00 4.30 121.79) = 99.974% kept HB3 GLU- 36 - HG2 MET 46 7.42 +/- 2.11 11.712% * 0.1097% (0.71 1.0 1.00 0.02 0.02) = 0.015% T HG3 PRO 23 - HG2 MET 46 15.13 +/- 2.12 0.555% * 1.0972% (0.71 1.0 10.00 0.02 0.02) = 0.007% HB2 LYS+ 33 - HG2 MET 46 10.68 +/- 1.87 1.854% * 0.0986% (0.64 1.0 1.00 0.02 0.02) = 0.002% HG2 PRO 17 - HG2 MET 46 14.04 +/- 2.09 0.727% * 0.0493% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 MET 46 13.61 +/- 2.22 0.813% * 0.0274% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.03 A, kept. Peak 2010 (0.66, 2.23, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.54, support = 3.91, residual support = 20.1: QD1 ILE 48 - HG2 MET 46 3.84 +/- 1.20 47.920% * 68.1605% (0.66 3.59 15.49) = 74.887% kept QG2 THR 10 - HG2 MET 46 4.08 +/- 1.24 41.505% * 24.8321% (0.17 5.15 35.86) = 23.630% kept QD1 LEU 31 - HG2 MET 46 7.70 +/- 1.86 9.325% * 6.9259% (0.70 0.34 0.02) = 1.481% kept QG1 VAL 4 - HG2 MET 46 13.93 +/- 1.89 1.250% * 0.0815% (0.14 0.02 0.02) = 0.002% Distance limit 4.07 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 = 0.655, support = 4.84, residual support = 34.9: T QG2 VAL 84 - HG2 MET 46 4.99 +/- 1.06 16.867% * 46.1795% (0.71 10.00 5.72 36.08) = 57.352% kept T QG1 VAL 84 - HG2 MET 46 6.49 +/- 0.84 7.605% * 41.5073% (0.64 10.00 3.02 36.08) = 23.244% kept QG2 THR 10 - HG2 MET 46 4.08 +/- 1.24 26.442% * 8.3429% (0.50 1.00 5.15 35.86) = 16.244% kept QG2 ILE 9 - HG2 MET 46 6.55 +/- 2.09 13.170% * 2.2670% (0.66 1.00 1.06 0.34) = 2.198% kept QG2 ILE 79 - HG2 MET 46 6.18 +/- 1.14 8.313% * 0.7176% (0.70 1.00 0.31 0.02) = 0.439% kept QD1 ILE 9 - HG2 MET 46 7.32 +/- 2.32 9.623% * 0.5190% (0.59 1.00 0.27 0.34) = 0.368% kept QD2 LEU 61 - HG2 MET 46 8.66 +/- 2.72 5.106% * 0.3211% (0.18 1.00 0.56 0.02) = 0.121% kept QG2 VAL 39 - HG2 MET 46 7.11 +/- 2.34 7.810% * 0.0438% (0.67 1.00 0.02 0.02) = 0.025% QD2 LEU 37 - HG2 MET 46 9.89 +/- 1.48 1.994% * 0.0225% (0.35 1.00 0.02 0.02) = 0.003% QD1 LEU 68 - HG2 MET 46 11.04 +/- 1.95 1.360% * 0.0262% (0.40 1.00 0.02 0.02) = 0.003% HG LEU 71 - HG2 MET 46 14.37 +/- 2.35 0.784% * 0.0427% (0.66 1.00 0.02 0.02) = 0.002% QD1 LEU 50 - HG2 MET 46 11.99 +/- 1.26 0.925% * 0.0103% (0.16 1.00 0.02 0.02) = 0.001% Distance limit 3.57 A violated in 0 structures by 0.07 A, kept. Peak 2012 (0.97, 2.23, 30.54 ppm): 5 chemical-shift based assignments, quality = 0.683, support = 4.51, residual support = 31.7: QG2 THR 10 - HG2 MET 46 4.08 +/- 1.24 44.668% * 46.7379% (0.69 5.15 35.86) = 58.644% kept QG2 VAL 43 - HG2 MET 46 5.37 +/- 1.32 28.880% * 38.0007% (0.71 4.10 32.71) = 30.829% kept QG2 THR 41 - HG2 MET 46 7.19 +/- 2.65 24.694% * 15.1739% (0.54 2.14 5.43) = 10.526% kept HG LEU 57 - HG2 MET 46 12.97 +/- 1.24 1.334% * 0.0463% (0.18 0.02 0.02) = 0.002% HG3 ARG+ 74 - HG2 MET 46 19.13 +/- 1.92 0.424% * 0.0413% (0.16 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.11 A, kept. Peak 2013 (2.22, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.626, support = 5.27, residual support = 121.8: O T HG2 MET 46 - HA MET 46 3.23 +/- 0.48 80.293% * 99.5400% (0.63 10.0 10.00 5.27 121.79) = 99.976% kept HG2 GLN 49 - HA MET 46 9.29 +/- 1.70 6.129% * 0.1436% (0.90 1.0 1.00 0.02 0.02) = 0.011% HG3 GLU- 36 - HA MET 46 9.13 +/- 2.29 10.726% * 0.0650% (0.41 1.0 1.00 0.02 0.02) = 0.009% QG GLU- 94 - HA MET 46 13.65 +/- 3.30 2.265% * 0.1257% (0.79 1.0 1.00 0.02 0.02) = 0.004% HG2 PRO 23 - HA MET 46 17.79 +/- 1.50 0.587% * 0.1257% (0.79 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.91 A violated in 0 structures by 0.02 A, kept. Peak 2014 (1.96, 5.11, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.909, support = 5.93, residual support = 121.8: O T HB2 MET 46 - HA MET 46 2.60 +/- 0.24 90.674% * 99.6628% (0.91 10.0 10.00 5.93 121.79) = 99.992% kept HB3 GLU- 36 - HA MET 46 8.01 +/- 1.83 5.887% * 0.0896% (0.82 1.0 1.00 0.02 0.02) = 0.006% HB2 LYS+ 33 - HA MET 46 11.68 +/- 1.54 1.390% * 0.0686% (0.63 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 23 - HA MET 46 17.02 +/- 1.36 0.386% * 0.0896% (0.82 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA MET 46 14.78 +/- 1.57 0.566% * 0.0448% (0.41 1.0 1.00 0.02 0.02) = 0.000% HG2 PRO 17 - HA MET 46 15.68 +/- 2.16 0.556% * 0.0249% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HA MET 46 17.25 +/- 2.19 0.541% * 0.0198% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 6.17, residual support = 121.8: O T HB3 MET 46 - HA MET 46 2.88 +/- 0.14 86.441% * 99.6849% (0.90 10.0 10.00 6.17 121.79) = 99.987% kept HB2 LEU 35 - HA MET 46 8.82 +/- 1.77 4.658% * 0.0986% (0.89 1.0 1.00 0.02 0.02) = 0.005% HG LEU 35 - HA MET 46 9.69 +/- 2.11 3.212% * 0.0986% (0.89 1.0 1.00 0.02 0.02) = 0.004% HG2 LYS+ 32 - HA MET 46 9.07 +/- 2.35 4.678% * 0.0651% (0.59 1.0 1.00 0.02 4.03) = 0.004% HB2 LEU 50 - HA MET 46 12.89 +/- 0.79 1.010% * 0.0529% (0.48 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.57 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 = 0.719, support = 4.8, residual support = 23.4: QG2 THR 10 - HA MET 46 4.59 +/- 1.38 46.588% * 35.9479% (0.89 1.00 7.45 35.86) = 49.972% kept T QG2 THR 41 - HA MET 46 7.28 +/- 2.37 26.884% * 49.5440% (0.48 10.00 1.90 5.43) = 39.743% kept QG2 VAL 43 - HA MET 46 6.10 +/- 0.84 23.890% * 14.4228% (0.84 1.00 3.15 32.71) = 10.281% kept HG LEU 57 - HA MET 46 13.10 +/- 0.98 2.110% * 0.0445% (0.41 1.00 0.02 0.02) = 0.003% HG3 ARG+ 74 - HA MET 46 20.89 +/- 2.03 0.529% * 0.0408% (0.37 1.00 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.46 A, kept. Peak 2017 (0.84, 5.11, 54.49 ppm): 12 chemical-shift based assignments, quality = 0.786, support = 6.28, residual support = 35.2: QG2 VAL 84 - HA MET 46 2.96 +/- 0.90 41.346% * 32.3502% (0.82 6.57 36.08) = 54.312% kept QG2 THR 10 - HA MET 46 4.59 +/- 1.38 23.622% * 29.2974% (0.65 7.45 35.86) = 28.102% kept QG1 VAL 84 - HA MET 46 4.34 +/- 0.89 18.051% * 20.7222% (0.91 3.79 36.08) = 15.189% kept QG2 ILE 9 - HA MET 46 8.18 +/- 2.00 3.794% * 11.1635% (0.91 2.03 0.34) = 1.720% kept QD1 ILE 9 - HA MET 46 9.05 +/- 2.19 2.412% * 3.9363% (0.89 0.73 0.34) = 0.386% kept QG2 ILE 79 - HA MET 46 7.74 +/- 1.07 3.082% * 2.1042% (0.79 0.44 0.02) = 0.263% kept QG2 VAL 39 - HA MET 46 7.69 +/- 2.16 4.699% * 0.1095% (0.91 0.02 0.02) = 0.021% QD2 LEU 37 - HA MET 46 11.03 +/- 1.41 0.900% * 0.0797% (0.66 0.02 0.02) = 0.003% QD1 LEU 68 - HA MET 46 12.67 +/- 1.45 0.565% * 0.0879% (0.73 0.02 0.02) = 0.002% HG LEU 71 - HA MET 46 15.33 +/- 1.58 0.374% * 0.0797% (0.66 0.02 0.02) = 0.001% QD1 LEU 50 - HA MET 46 13.13 +/- 0.50 0.457% * 0.0451% (0.37 0.02 0.02) = 0.001% QD1 LEU 7 - HA MET 46 11.83 +/- 1.24 0.696% * 0.0244% (0.20 0.02 0.02) = 0.001% Distance limit 4.18 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 = 7.1, residual support = 121.8: HN MET 46 - HG3 MET 46 3.49 +/- 0.62 89.245% * 99.6293% (0.62 7.10 121.79) = 99.991% kept QD PHE 16 - HB2 GLU- 19 9.38 +/- 0.72 6.035% * 0.0484% (0.11 0.02 0.02) = 0.003% HN MET 46 - HB2 GLU- 19 18.00 +/- 1.97 1.046% * 0.2723% (0.60 0.02 0.02) = 0.003% QD PHE 16 - HG3 MET 46 11.89 +/- 1.67 3.675% * 0.0499% (0.11 0.02 0.02) = 0.002% Distance limit 4.27 A violated in 0 structures by 0.02 A, kept. Peak 2019 (9.05, 2.01, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.543, support = 6.56, residual support = 78.5: HN ARG+ 47 - HG3 MET 46 3.93 +/- 0.34 98.306% * 99.7051% (0.54 6.56 78.50) = 99.995% kept HN ARG+ 47 - HB2 GLU- 19 16.76 +/- 2.03 1.694% * 0.2949% (0.53 0.02 0.02) = 0.005% Distance limit 4.13 A violated in 0 structures by 0.06 A, kept. Peak 2020 (4.64, 1.64, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.603, support = 6.55, residual support = 204.4: O HA ARG+ 47 - HB2 ARG+ 47 2.71 +/- 0.28 88.203% * 99.4478% (0.60 10.0 6.55 204.45) = 99.988% kept HA LEU 61 - HB2 ARG+ 47 7.10 +/- 1.59 7.135% * 0.0632% (0.38 1.0 0.02 3.66) = 0.005% HA ASP- 15 - HB2 ARG+ 47 12.67 +/- 2.70 1.680% * 0.1537% (0.93 1.0 0.02 0.02) = 0.003% HA PRO 17 - HB2 ARG+ 47 12.98 +/- 1.55 1.040% * 0.1484% (0.90 1.0 0.02 0.02) = 0.002% HA THR 42 - HB2 ARG+ 47 12.01 +/- 1.41 1.280% * 0.0932% (0.57 1.0 0.02 0.02) = 0.001% HA SER 67 - HB2 ARG+ 47 15.40 +/- 1.84 0.627% * 0.0632% (0.38 1.0 0.02 0.02) = 0.000% HA TRP 117 - HB2 ARG+ 47 58.39 +/-13.55 0.035% * 0.0304% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.77 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 = 4.48, residual support = 204.4: O HB2 ARG+ 47 - HB3 ARG+ 47 1.75 +/- 0.00 97.066% * 99.1951% (0.92 10.0 4.48 204.45) = 99.998% kept QD LYS+ 92 - HB3 ARG+ 47 11.99 +/- 2.86 0.599% * 0.0992% (0.92 1.0 0.02 0.02) = 0.001% HD3 LYS+ 33 - HB3 ARG+ 47 12.59 +/- 2.45 0.473% * 0.0687% (0.64 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB3 ARG+ 47 14.66 +/- 2.15 0.270% * 0.0836% (0.78 1.0 0.02 0.02) = 0.000% HB2 LEU 7 - HB3 ARG+ 47 12.51 +/- 1.48 0.323% * 0.0687% (0.64 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB3 ARG+ 47 14.55 +/- 2.15 0.244% * 0.0898% (0.84 1.0 0.02 0.02) = 0.000% HB VAL 73 - HB3 ARG+ 47 13.55 +/- 1.65 0.258% * 0.0647% (0.60 1.0 0.02 0.02) = 0.000% HG LEU 7 - HB3 ARG+ 47 14.50 +/- 1.50 0.197% * 0.0487% (0.45 1.0 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 ARG+ 47 16.45 +/- 4.07 0.222% * 0.0309% (0.29 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB3 ARG+ 47 12.20 +/- 1.29 0.326% * 0.0189% (0.18 1.0 0.02 0.02) = 0.000% QD LYS+ 119 - HB3 ARG+ 47 58.09 +/-11.42 0.006% * 0.0924% (0.86 1.0 0.02 0.02) = 0.000% QD LYS+ 120 - HB3 ARG+ 47 61.58 +/-12.19 0.005% * 0.0981% (0.91 1.0 0.02 0.02) = 0.000% QB LYS+ 118 - HB3 ARG+ 47 53.92 +/-12.01 0.011% * 0.0411% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 2.53 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 = 0.564, support = 7.01, residual support = 203.9: O T HD3 ARG+ 47 - HG3 ARG+ 47 2.76 +/- 0.26 66.768% * 96.4662% (0.57 10.0 10.00 7.03 204.45) = 99.747% kept HE2 LYS+ 32 - HG3 ARG+ 47 9.15 +/- 2.92 11.560% * 1.1557% (0.29 1.0 1.00 0.47 0.02) = 0.207% kept T HD3 ARG+ 47 - HG LEU 28 9.60 +/- 1.54 2.115% * 0.7859% (0.46 1.0 10.00 0.02 0.14) = 0.026% T HB2 ASP- 52 - HG3 ARG+ 47 15.09 +/- 1.36 0.462% * 0.8166% (0.48 1.0 10.00 0.02 0.02) = 0.006% T HE2 LYS+ 58 - HG3 ARG+ 47 13.63 +/- 1.70 0.678% * 0.4192% (0.25 1.0 10.00 0.02 0.02) = 0.004% HE2 LYS+ 58 - HG LEU 28 11.10 +/- 3.37 5.789% * 0.0342% (0.20 1.0 1.00 0.02 0.02) = 0.003% HE2 LYS+ 32 - HG LEU 28 7.55 +/- 1.55 4.576% * 0.0404% (0.24 1.0 1.00 0.02 7.52) = 0.003% HB3 PHE 91 - HG3 ARG+ 47 9.93 +/- 3.97 5.899% * 0.0202% (0.12 1.0 1.00 0.02 0.02) = 0.002% HB2 TYR 100 - HG3 ARG+ 47 20.59 +/- 5.28 0.525% * 0.0984% (0.58 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 52 - HG LEU 28 13.24 +/- 2.04 0.734% * 0.0665% (0.39 1.0 1.00 0.02 0.02) = 0.001% HB2 TYR 100 - HG LEU 28 22.88 +/- 4.26 0.209% * 0.0802% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HG LEU 28 16.06 +/- 3.69 0.686% * 0.0164% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 4.72, residual support = 204.4: O T HD2 ARG+ 47 - HG3 ARG+ 47 2.72 +/- 0.26 85.868% * 98.6241% (0.57 10.0 10.00 4.72 204.45) = 99.968% kept T HD2 ARG+ 47 - HG LEU 28 10.30 +/- 1.20 2.049% * 0.8035% (0.46 1.0 10.00 0.02 0.14) = 0.019% HB2 PHE 91 - HG3 ARG+ 47 10.09 +/- 3.44 4.227% * 0.1006% (0.58 1.0 1.00 0.02 0.02) = 0.005% HB2 ASN 12 - HG3 ARG+ 47 9.03 +/- 1.78 3.548% * 0.1040% (0.60 1.0 1.00 0.02 0.02) = 0.004% HE2 LYS+ 34 - HG LEU 28 12.46 +/- 1.80 1.826% * 0.0583% (0.33 1.0 1.00 0.02 0.02) = 0.001% HB2 ASN 12 - HG LEU 28 15.30 +/- 2.21 0.634% * 0.0848% (0.49 1.0 1.00 0.02 0.02) = 0.001% HB2 PHE 91 - HG LEU 28 16.20 +/- 3.68 0.625% * 0.0820% (0.47 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 34 - HG3 ARG+ 47 16.03 +/- 2.49 0.597% * 0.0716% (0.41 1.0 1.00 0.02 0.02) = 0.001% HB2 TYR 107 - HG3 ARG+ 47 31.62 +/- 8.89 0.444% * 0.0391% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - HG LEU 28 32.73 +/- 8.90 0.182% * 0.0319% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.492, support = 6.7, residual support = 196.0: O T HA ARG+ 47 - HG3 ARG+ 47 3.36 +/- 0.66 43.939% * 84.6872% (0.50 10.0 10.00 6.97 204.45) = 95.536% kept HA LEU 61 - HG LEU 28 5.15 +/- 2.26 26.887% * 3.7444% (0.30 1.0 1.00 1.49 27.30) = 2.585% kept T HA ARG+ 47 - HG LEU 28 7.29 +/- 1.47 7.316% * 8.4028% (0.41 1.0 10.00 0.24 0.14) = 1.578% kept HA LEU 61 - HG3 ARG+ 47 7.06 +/- 1.75 8.302% * 1.0542% (0.36 1.0 1.00 0.34 3.66) = 0.225% kept T HA ASP- 15 - HG3 ARG+ 47 12.80 +/- 2.52 2.107% * 0.9591% (0.57 1.0 10.00 0.02 0.02) = 0.052% HA SER 67 - HG LEU 28 7.78 +/- 1.50 6.002% * 0.0501% (0.30 1.0 1.00 0.02 0.02) = 0.008% T HA ASP- 15 - HG LEU 28 18.44 +/- 2.63 0.379% * 0.7814% (0.46 1.0 10.00 0.02 0.02) = 0.008% HA PRO 17 - HG3 ARG+ 47 13.07 +/- 2.09 1.576% * 0.1012% (0.60 1.0 1.00 0.02 0.02) = 0.004% HA THR 42 - HG3 ARG+ 47 12.47 +/- 1.74 1.340% * 0.0417% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA PRO 17 - HG LEU 28 15.96 +/- 2.52 0.648% * 0.0824% (0.49 1.0 1.00 0.02 0.02) = 0.001% HA SER 67 - HG3 ARG+ 47 15.54 +/- 2.26 0.634% * 0.0615% (0.36 1.0 1.00 0.02 0.02) = 0.001% HA THR 42 - HG LEU 28 14.20 +/- 1.35 0.870% * 0.0340% (0.20 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.98 A violated in 0 structures by 0.02 A, kept. Peak 2025 (4.64, 3.00, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 7.22, residual support = 203.0: T HA ARG+ 47 - HD3 ARG+ 47 3.86 +/- 0.91 64.859% * 97.0015% (0.71 10.00 7.27 204.45) = 99.296% kept HA LEU 61 - HD3 ARG+ 47 7.32 +/- 1.93 23.235% * 1.6659% (0.52 1.00 0.47 3.66) = 0.611% kept T HA ASP- 15 - HD3 ARG+ 47 13.42 +/- 2.76 4.866% * 1.0986% (0.81 10.00 0.02 0.02) = 0.084% HA PRO 17 - HD3 ARG+ 47 14.11 +/- 2.18 2.613% * 0.1159% (0.85 1.00 0.02 0.02) = 0.005% HA THR 42 - HD3 ARG+ 47 12.69 +/- 2.30 3.098% * 0.0477% (0.35 1.00 0.02 0.02) = 0.002% HA SER 67 - HD3 ARG+ 47 16.19 +/- 2.16 1.329% * 0.0704% (0.52 1.00 0.02 0.02) = 0.001% Distance limit 4.57 A violated in 0 structures by 0.06 A, kept. Peak 2026 (4.78, 3.00, 43.81 ppm): 1 chemical-shift based assignment, quality = 0.19, support = 1.3, residual support = 3.26: HA GLN 49 - HD3 ARG+ 47 6.88 +/- 1.67 100.000% *100.0000% (0.19 1.30 3.26) = 100.000% kept Distance limit 4.69 A violated in 13 structures by 2.23 A, kept. Not enough quality. Peak unassigned. Peak 2027 (4.64, 3.07, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 5.83, residual support = 203.5: T HA ARG+ 47 - HD2 ARG+ 47 4.11 +/- 0.78 66.099% * 97.1741% (0.71 10.00 5.86 204.45) = 99.523% kept HA LEU 61 - HD2 ARG+ 47 8.35 +/- 1.99 13.179% * 1.4909% (0.52 1.00 0.42 3.66) = 0.304% kept T HA ASP- 15 - HD2 ARG+ 47 12.77 +/- 2.87 9.306% * 1.1005% (0.81 10.00 0.02 0.02) = 0.159% kept HA PRO 17 - HD2 ARG+ 47 13.82 +/- 2.43 4.674% * 0.1161% (0.85 1.00 0.02 0.02) = 0.008% HA THR 42 - HD2 ARG+ 47 11.99 +/- 2.02 5.666% * 0.0478% (0.35 1.00 0.02 0.02) = 0.004% HA SER 67 - HD2 ARG+ 47 17.03 +/- 2.29 1.076% * 0.0706% (0.52 1.00 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 0 structures by 0.10 A, kept. Peak 2028 (4.78, 3.07, 43.81 ppm): 1 chemical-shift based assignment, quality = 0.19, support = 0.02, residual support = 3.26: T HA GLN 49 - HD2 ARG+ 47 7.74 +/- 1.58 100.000% *100.0000% (0.19 10.00 0.02 3.26) = 100.000% kept Distance limit 4.37 A violated in 17 structures by 3.37 A, eliminated. Peak unassigned. Peak 2029 (1.58, 3.00, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.851, support = 6.62, residual support = 202.0: O T HG2 ARG+ 47 - HD3 ARG+ 47 2.70 +/- 0.24 77.448% * 93.0538% (0.85 10.0 10.00 6.67 204.45) = 98.796% kept HB3 GLN 49 - HD3 ARG+ 47 6.38 +/- 1.63 15.603% * 5.5946% (0.52 1.0 1.00 1.98 3.26) = 1.197% kept HB2 LEU 57 - HD3 ARG+ 47 10.18 +/- 2.24 2.205% * 0.0898% (0.83 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 34 - HD3 ARG+ 47 15.38 +/- 2.93 0.941% * 0.0859% (0.79 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 58 - HD3 ARG+ 47 12.89 +/- 1.68 0.804% * 0.0928% (0.85 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - HD3 ARG+ 47 13.06 +/- 2.79 1.084% * 0.0527% (0.48 1.0 1.00 0.02 0.02) = 0.001% T QB ARG+ 115 - HD3 ARG+ 47 47.90 +/-11.10 0.044% * 0.9223% (0.85 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HD3 ARG+ 47 12.57 +/- 1.97 0.872% * 0.0411% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HD3 ARG+ 47 17.05 +/- 3.36 0.702% * 0.0287% (0.26 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HD3 ARG+ 47 17.99 +/- 1.91 0.297% * 0.0383% (0.35 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.841, support = 7.02, residual support = 200.7: O HG3 ARG+ 47 - HD3 ARG+ 47 2.76 +/- 0.26 73.000% * 90.9637% (0.85 10.0 7.03 204.45) = 97.707% kept QG2 THR 10 - HD3 ARG+ 47 5.78 +/- 1.54 18.259% * 8.5067% (0.23 1.0 6.87 40.62) = 2.285% kept HB3 LEU 28 - HD3 ARG+ 47 11.05 +/- 1.49 1.459% * 0.0760% (0.71 1.0 0.02 0.14) = 0.002% HG LEU 28 - HD3 ARG+ 47 9.60 +/- 1.54 2.352% * 0.0443% (0.42 1.0 0.02 0.14) = 0.002% HB2 LYS+ 20 - HD3 ARG+ 47 14.73 +/- 2.29 1.016% * 0.0760% (0.71 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HD3 ARG+ 47 12.57 +/- 1.97 0.945% * 0.0610% (0.57 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - HD3 ARG+ 47 14.18 +/- 1.36 0.641% * 0.0840% (0.79 1.0 0.02 0.02) = 0.001% HB3 LEU 35 - HD3 ARG+ 47 11.73 +/- 1.90 1.253% * 0.0408% (0.38 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - HD3 ARG+ 47 33.11 +/-10.09 0.313% * 0.0910% (0.85 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HD3 ARG+ 47 13.74 +/- 1.93 0.739% * 0.0159% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HD3 ARG+ 47 61.33 +/-12.96 0.022% * 0.0408% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.288, support = 5.57, residual support = 45.4: T QD1 ILE 48 - HD3 ARG+ 47 5.97 +/- 1.05 16.670% * 52.0761% (0.15 10.00 7.41 55.19) = 41.881% kept QG1 VAL 82 - HD3 ARG+ 47 4.21 +/- 1.12 35.292% * 18.2963% (0.52 1.00 2.03 36.70) = 31.151% kept QG2 THR 10 - HD3 ARG+ 47 5.78 +/- 1.54 19.473% * 28.4549% (0.24 1.00 6.87 40.62) = 26.731% kept QD1 LEU 31 - HD3 ARG+ 47 9.15 +/- 1.23 3.703% * 0.9299% (0.24 1.00 0.22 0.02) = 0.166% kept QD1 LEU 57 - HD3 ARG+ 47 6.91 +/- 2.27 18.577% * 0.0588% (0.17 1.00 0.02 0.02) = 0.053% QD1 ILE 79 - HD3 ARG+ 47 9.07 +/- 1.37 4.156% * 0.0588% (0.17 1.00 0.02 0.02) = 0.012% QG2 VAL 73 - HD3 ARG+ 47 12.09 +/- 1.46 1.779% * 0.0662% (0.19 1.00 0.02 0.02) = 0.006% QG2 VAL 4 - HD3 ARG+ 47 18.77 +/- 1.41 0.350% * 0.0588% (0.17 1.00 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.05 A, kept. Peak 2032 (0.83, 3.00, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.586, support = 4.25, residual support = 27.0: QG2 VAL 84 - HD3 ARG+ 47 3.61 +/- 1.63 35.446% * 26.6774% (0.62 3.53 25.58) = 45.107% kept QG2 THR 10 - HD3 ARG+ 47 5.78 +/- 1.54 14.677% * 47.3646% (0.57 6.87 40.62) = 33.161% kept QD2 LEU 61 - HD3 ARG+ 47 5.83 +/- 2.72 24.091% * 13.3900% (0.62 1.77 3.66) = 15.388% kept QG1 VAL 84 - HD3 ARG+ 47 5.08 +/- 1.53 16.325% * 7.3747% (0.35 1.73 25.58) = 5.743% kept QG2 ILE 9 - HD3 ARG+ 47 9.77 +/- 1.87 2.288% * 3.1547% (0.38 0.68 0.02) = 0.344% kept QG2 ILE 79 - HD3 ARG+ 47 8.17 +/- 1.01 3.021% * 1.6479% (0.65 0.21 0.02) = 0.238% kept HG LEU 71 - HD3 ARG+ 47 13.45 +/- 2.19 0.873% * 0.1865% (0.77 0.02 0.02) = 0.008% QD1 ILE 9 - HD3 ARG+ 47 10.74 +/- 1.79 1.616% * 0.0709% (0.29 0.02 0.02) = 0.005% QG2 VAL 39 - HD3 ARG+ 47 11.69 +/- 1.62 1.006% * 0.1012% (0.42 0.02 0.02) = 0.005% QD1 LEU 68 - HD3 ARG+ 47 12.76 +/- 1.29 0.657% * 0.0321% (0.13 0.02 0.02) = 0.001% Distance limit 3.66 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 = 4.63, residual support = 204.4: O T HG2 ARG+ 47 - HD2 ARG+ 47 2.65 +/- 0.27 84.009% * 98.5689% (0.85 10.0 10.00 4.63 204.45) = 99.979% kept T HG3 LYS+ 34 - HD2 ARG+ 47 15.37 +/- 2.92 0.852% * 0.9099% (0.79 1.0 10.00 0.02 0.02) = 0.009% HB3 GLN 49 - HD2 ARG+ 47 6.94 +/- 1.40 9.245% * 0.0598% (0.52 1.0 1.00 0.02 3.26) = 0.007% HB2 LEU 57 - HD2 ARG+ 47 10.94 +/- 2.12 2.058% * 0.0951% (0.83 1.0 1.00 0.02 0.02) = 0.002% QD LYS+ 58 - HD2 ARG+ 47 13.84 +/- 1.53 0.828% * 0.0984% (0.85 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - HD2 ARG+ 47 14.06 +/- 2.73 1.141% * 0.0558% (0.48 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HD2 ARG+ 47 13.49 +/- 1.72 0.849% * 0.0435% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HD2 ARG+ 47 16.52 +/- 3.28 0.698% * 0.0304% (0.26 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HD2 ARG+ 47 18.83 +/- 1.67 0.290% * 0.0405% (0.35 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HD2 ARG+ 47 47.73 +/-10.88 0.030% * 0.0977% (0.85 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.842, support = 4.74, residual support = 201.1: O HG3 ARG+ 47 - HD2 ARG+ 47 2.72 +/- 0.26 72.962% * 92.4569% (0.85 10.0 4.72 204.45) = 97.957% kept QG2 THR 10 - HD2 ARG+ 47 5.40 +/- 1.44 20.032% * 7.0048% (0.23 1.0 5.57 40.62) = 2.038% kept HB3 LEU 28 - HD2 ARG+ 47 11.76 +/- 1.44 1.216% * 0.0772% (0.71 1.0 0.02 0.14) = 0.001% HG LEU 28 - HD2 ARG+ 47 10.30 +/- 1.20 1.761% * 0.0450% (0.42 1.0 0.02 0.14) = 0.001% HB3 LEU 35 - HD2 ARG+ 47 11.38 +/- 2.01 1.344% * 0.0415% (0.38 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HD2 ARG+ 47 13.49 +/- 1.72 0.764% * 0.0620% (0.57 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - HD2 ARG+ 47 14.68 +/- 2.00 0.593% * 0.0772% (0.71 1.0 0.02 0.02) = 0.001% HB3 LEU 7 - HD2 ARG+ 47 14.56 +/- 1.24 0.528% * 0.0853% (0.79 1.0 0.02 0.02) = 0.001% QG LYS+ 109 - HD2 ARG+ 47 32.89 +/- 9.91 0.198% * 0.0925% (0.85 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HD2 ARG+ 47 14.72 +/- 1.65 0.587% * 0.0162% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HD2 ARG+ 47 61.12 +/-12.80 0.016% * 0.0415% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.587, support = 3.76, residual support = 28.1: QG2 VAL 84 - HD2 ARG+ 47 3.25 +/- 1.43 38.797% * 27.4203% (0.62 3.10 25.58) = 44.963% kept QG2 THR 10 - HD2 ARG+ 47 5.40 +/- 1.44 19.399% * 44.9048% (0.57 5.57 40.62) = 36.818% kept QD2 LEU 61 - HD2 ARG+ 47 6.60 +/- 2.98 19.532% * 16.1021% (0.62 1.82 3.66) = 13.293% kept QG1 VAL 84 - HD2 ARG+ 47 4.73 +/- 1.13 14.440% * 7.5168% (0.35 1.50 25.58) = 4.588% kept QG2 ILE 9 - HD2 ARG+ 47 9.64 +/- 1.82 2.008% * 2.6788% (0.38 0.49 0.02) = 0.227% kept QG2 ILE 79 - HD2 ARG+ 47 8.41 +/- 0.87 2.466% * 0.9200% (0.65 0.10 0.02) = 0.096% QD1 ILE 9 - HD2 ARG+ 47 10.68 +/- 1.90 1.451% * 0.0830% (0.29 0.02 0.02) = 0.005% QG2 VAL 39 - HD2 ARG+ 47 10.95 +/- 1.57 0.911% * 0.1184% (0.42 0.02 0.02) = 0.005% HG LEU 71 - HD2 ARG+ 47 14.44 +/- 2.05 0.417% * 0.2182% (0.77 0.02 0.02) = 0.004% QD1 LEU 68 - HD2 ARG+ 47 13.26 +/- 1.18 0.577% * 0.0375% (0.13 0.02 0.02) = 0.001% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2036 (0.68, 3.07, 43.81 ppm): 8 chemical-shift based assignments, quality = 0.364, support = 3.89, residual support = 40.7: QG1 VAL 82 - HD2 ARG+ 47 3.51 +/- 1.42 44.957% * 29.6661% (0.52 1.91 36.70) = 49.399% kept QG2 THR 10 - HD2 ARG+ 47 5.40 +/- 1.44 24.732% * 39.7076% (0.24 5.57 40.62) = 36.375% kept QD1 ILE 48 - HD2 ARG+ 47 6.20 +/- 0.84 12.909% * 29.4440% (0.15 6.56 55.19) = 14.078% kept QD1 LEU 31 - HD2 ARG+ 47 9.50 +/- 1.13 3.330% * 0.7642% (0.24 0.11 0.02) = 0.094% QD1 LEU 57 - HD2 ARG+ 47 7.64 +/- 2.16 9.130% * 0.1014% (0.17 0.02 0.02) = 0.034% QD1 ILE 79 - HD2 ARG+ 47 9.53 +/- 1.21 3.279% * 0.1014% (0.17 0.02 0.02) = 0.012% QG2 VAL 73 - HD2 ARG+ 47 12.65 +/- 1.32 1.284% * 0.1140% (0.19 0.02 0.02) = 0.005% QG2 VAL 4 - HD2 ARG+ 47 19.11 +/- 1.35 0.380% * 0.1014% (0.17 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.03 A, kept. Peak 2037 (0.82, 1.35, 27.31 ppm): 22 chemical-shift based assignments, quality = 0.266, support = 5.79, residual support = 121.4: O T QD2 LEU 28 - HG LEU 28 2.11 +/- 0.02 37.701% * 17.4903% (0.14 10.0 10.00 6.14 212.74) = 50.277% kept T QG2 THR 10 - HG3 ARG+ 47 5.16 +/- 1.40 8.213% * 49.6212% (0.38 1.0 10.00 7.05 40.62) = 31.071% kept QD2 LEU 61 - HG3 ARG+ 47 5.79 +/- 2.81 16.834% * 7.6307% (0.57 1.0 1.00 2.09 3.66) = 9.794% kept QG2 VAL 84 - HG3 ARG+ 47 3.98 +/- 0.97 8.996% * 7.7533% (0.27 1.0 1.00 4.48 25.58) = 5.318% kept HG LEU 71 - HG LEU 28 5.78 +/- 2.10 5.043% * 5.5646% (0.31 1.0 1.00 2.73 2.77) = 2.139% kept T QD2 LEU 28 - HG3 ARG+ 47 7.00 +/- 1.55 1.590% * 9.7034% (0.17 1.0 10.00 0.90 0.14) = 1.176% kept QG1 VAL 84 - HG3 ARG+ 47 5.68 +/- 0.77 2.779% * 0.6162% (0.12 1.0 1.00 0.81 25.58) = 0.131% kept QD2 LEU 61 - HG LEU 28 5.70 +/- 1.61 4.340% * 0.0595% (0.46 1.0 1.00 0.02 27.30) = 0.020% QG2 ILE 79 - HG LEU 28 6.68 +/- 2.19 7.633% * 0.0306% (0.24 1.0 1.00 0.02 0.02) = 0.018% T QG2 THR 10 - HG LEU 28 9.49 +/- 1.73 0.558% * 0.4043% (0.31 1.0 10.00 0.02 0.02) = 0.017% QG2 ILE 79 - HG3 ARG+ 47 7.23 +/- 1.05 1.132% * 0.1859% (0.29 1.0 1.00 0.10 0.02) = 0.016% T HG LEU 71 - HG3 ARG+ 47 12.83 +/- 1.94 0.205% * 0.4995% (0.39 1.0 10.00 0.02 0.02) = 0.008% T QD2 LEU 7 - HG LEU 28 9.62 +/- 2.33 0.709% * 0.1401% (0.11 1.0 10.00 0.02 0.02) = 0.008% T QD2 LEU 7 - HG3 ARG+ 47 12.19 +/- 1.39 0.210% * 0.1719% (0.13 1.0 10.00 0.02 0.02) = 0.003% QG2 VAL 84 - HG LEU 28 8.64 +/- 1.27 0.653% * 0.0282% (0.22 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - HG3 ARG+ 47 9.10 +/- 1.79 0.692% * 0.0172% (0.13 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - HG LEU 28 10.45 +/- 2.45 0.533% * 0.0140% (0.11 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - HG LEU 28 10.70 +/- 2.39 0.742% * 0.0097% (0.08 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HG3 ARG+ 47 11.08 +/- 1.52 0.347% * 0.0193% (0.15 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - HG3 ARG+ 47 10.01 +/- 1.77 0.507% * 0.0119% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG LEU 28 9.67 +/- 0.97 0.417% * 0.0124% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HG LEU 28 13.16 +/- 1.29 0.167% * 0.0157% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 0.264, support = 4.63, residual support = 200.0: O T HG3 ARG+ 47 - HG2 ARG+ 47 1.75 +/- 0.00 86.879% * 79.6419% (0.27 10.0 10.00 4.52 204.45) = 97.293% kept QG2 THR 10 - HG2 ARG+ 47 4.23 +/- 1.19 10.601% * 18.0001% (0.14 1.0 1.00 8.66 40.62) = 2.683% kept T HG LEU 28 - HG2 ARG+ 47 8.93 +/- 1.59 0.875% * 1.7725% (0.60 1.0 10.00 0.02 0.14) = 0.022% HB3 LYS+ 58 - HG2 ARG+ 47 11.73 +/- 1.72 0.357% * 0.1379% (0.46 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 7 - HG2 ARG+ 47 12.37 +/- 1.17 0.274% * 0.1220% (0.41 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 28 - HG2 ARG+ 47 10.71 +/- 1.72 0.535% * 0.0311% (0.10 1.0 1.00 0.02 0.14) = 0.000% HB2 LYS+ 20 - HG2 ARG+ 47 12.80 +/- 1.73 0.289% * 0.0311% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - HG2 ARG+ 47 16.91 +/- 2.01 0.121% * 0.0548% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 ARG+ 47 33.05 +/- 9.93 0.062% * 0.0796% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HG2 ARG+ 47 58.68 +/-12.24 0.006% * 0.1290% (0.43 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.40 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 = 4.52, residual support = 204.4: O T HG2 ARG+ 47 - HG3 ARG+ 47 1.75 +/- 0.00 86.271% * 97.2385% (0.60 10.0 10.00 4.52 204.45) = 99.980% kept T HG2 ARG+ 47 - HG LEU 28 8.93 +/- 1.59 0.868% * 0.7922% (0.49 1.0 10.00 0.02 0.14) = 0.008% T QD LYS+ 58 - HG3 ARG+ 47 12.60 +/- 1.50 0.269% * 0.9702% (0.60 1.0 10.00 0.02 0.02) = 0.003% HB3 GLN 49 - HG3 ARG+ 47 5.56 +/- 1.24 4.292% * 0.0590% (0.36 1.0 1.00 0.02 3.26) = 0.003% QD LYS+ 66 - HG LEU 28 7.06 +/- 1.70 2.673% * 0.0449% (0.28 1.0 1.00 0.02 6.83) = 0.001% QD LYS+ 58 - HG LEU 28 10.13 +/- 2.45 1.061% * 0.0790% (0.49 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 57 - HG3 ARG+ 47 9.78 +/- 1.79 0.644% * 0.0938% (0.58 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 49 - HG LEU 28 9.30 +/- 1.86 0.765% * 0.0481% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG LEU 28 10.77 +/- 1.19 0.425% * 0.0731% (0.45 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 ARG+ 47 14.46 +/- 2.79 0.340% * 0.0898% (0.55 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 57 - HG LEU 28 12.47 +/- 1.98 0.291% * 0.0765% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG LEU 28 10.27 +/- 1.94 0.574% * 0.0350% (0.21 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HG3 ARG+ 47 12.91 +/- 2.61 0.320% * 0.0551% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG3 ARG+ 47 11.95 +/- 1.56 0.319% * 0.0429% (0.26 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HG LEU 28 11.16 +/- 1.70 0.403% * 0.0326% (0.20 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HG3 ARG+ 47 16.38 +/- 2.97 0.216% * 0.0300% (0.18 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 69 - HG3 ARG+ 47 17.43 +/- 1.58 0.094% * 0.0400% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 37 - HG LEU 28 15.75 +/- 1.65 0.134% * 0.0245% (0.15 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 28 48.26 +/-12.32 0.027% * 0.0785% (0.48 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 ARG+ 47 47.80 +/-10.81 0.013% * 0.0964% (0.59 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.73 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 = 0.408, support = 6.35, residual support = 30.8: QG2 THR 10 - HG2 ARG+ 47 4.23 +/- 1.19 27.950% * 50.2111% (0.40 8.66 40.62) = 56.702% kept QG2 VAL 84 - HG2 ARG+ 47 4.15 +/- 1.08 26.257% * 24.8655% (0.43 3.91 25.58) = 26.379% kept QD2 LEU 61 - HG2 ARG+ 47 6.25 +/- 2.66 22.252% * 16.2691% (0.43 2.56 3.66) = 14.626% kept QG1 VAL 84 - HG2 ARG+ 47 5.94 +/- 0.76 7.861% * 5.7813% (0.25 1.61 25.58) = 1.836% kept QG2 ILE 9 - HG2 ARG+ 47 8.30 +/- 1.67 3.689% * 1.8824% (0.27 0.48 0.02) = 0.281% kept QG2 ILE 79 - HG2 ARG+ 47 6.61 +/- 0.96 5.805% * 0.6617% (0.46 0.10 0.02) = 0.155% kept HG LEU 71 - HG2 ARG+ 47 12.91 +/- 2.20 1.244% * 0.1570% (0.54 0.02 0.02) = 0.008% QD1 ILE 9 - HG2 ARG+ 47 9.30 +/- 1.70 2.644% * 0.0597% (0.20 0.02 0.02) = 0.006% QG2 VAL 39 - HG2 ARG+ 47 10.64 +/- 1.64 1.341% * 0.0852% (0.29 0.02 0.02) = 0.005% QD1 LEU 68 - HG2 ARG+ 47 11.66 +/- 1.23 0.956% * 0.0270% (0.09 0.02 0.02) = 0.001% Distance limit 3.02 A violated in 0 structures by 0.15 A, kept. Peak 2041 (0.83, 1.50, 33.13 ppm): 11 chemical-shift based assignments, quality = 0.724, support = 4.09, residual support = 27.4: QG2 VAL 84 - HB3 ARG+ 47 3.45 +/- 1.16 30.386% * 23.3575% (0.86 1.00 3.60 25.58) = 41.704% kept QG2 THR 10 - HB3 ARG+ 47 5.00 +/- 1.59 20.082% * 30.5482% (0.63 1.00 6.39 40.62) = 36.046% kept QG1 VAL 84 - HB3 ARG+ 47 5.21 +/- 1.14 14.453% * 8.7693% (0.60 1.00 1.93 25.58) = 7.447% kept QD2 LEU 61 - HB3 ARG+ 47 5.80 +/- 2.48 15.471% * 6.5847% (0.45 1.00 1.92 3.66) = 5.986% kept T QG2 ILE 9 - HB3 ARG+ 47 8.94 +/- 1.91 3.770% * 23.0400% (0.64 10.00 0.48 0.02) = 5.105% kept T QG2 ILE 79 - HB3 ARG+ 47 6.94 +/- 1.23 9.255% * 6.5829% (0.88 10.00 0.10 0.02) = 3.580% kept T QD1 ILE 9 - HB3 ARG+ 47 9.75 +/- 1.96 2.391% * 0.7964% (0.53 10.00 0.02 0.02) = 0.112% kept HG LEU 71 - HB3 ARG+ 47 12.80 +/- 1.62 1.021% * 0.1404% (0.93 1.00 0.02 0.02) = 0.008% QG2 VAL 39 - HB3 ARG+ 47 10.82 +/- 1.46 1.194% * 0.1021% (0.68 1.00 0.02 0.02) = 0.007% QD1 LEU 68 - HB3 ARG+ 47 11.85 +/- 1.64 1.294% * 0.0434% (0.29 1.00 0.02 0.02) = 0.003% QD2 LEU 37 - HB3 ARG+ 47 13.91 +/- 1.62 0.682% * 0.0351% (0.23 1.00 0.02 0.02) = 0.001% Distance limit 3.55 A violated in 0 structures by 0.05 A, kept. Peak 2042 (0.69, 1.50, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.655, support = 4.63, residual support = 37.6: QG1 VAL 82 - HB3 ARG+ 47 3.59 +/- 1.21 50.882% * 63.4710% (0.78 1.00 4.08 36.70) = 75.713% kept QG2 THR 10 - HB3 ARG+ 47 5.00 +/- 1.59 29.758% * 34.6966% (0.27 1.00 6.39 40.62) = 24.206% kept QD1 LEU 57 - HB3 ARG+ 47 7.06 +/- 1.17 8.822% * 0.1399% (0.35 1.00 0.02 0.02) = 0.029% QD1 ILE 79 - HB3 ARG+ 47 8.15 +/- 1.29 7.415% * 0.1399% (0.35 1.00 0.02 0.02) = 0.024% T QG2 VAL 4 - HB3 ARG+ 47 17.86 +/- 1.30 0.577% * 1.3993% (0.35 10.00 0.02 0.02) = 0.019% QG2 VAL 73 - HB3 ARG+ 47 11.18 +/- 1.28 2.546% * 0.1533% (0.38 1.00 0.02 0.02) = 0.009% Distance limit 3.75 A violated in 0 structures by 0.15 A, kept. Peak 2043 (0.84, 1.64, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.799, support = 4.09, residual support = 29.3: QG2 VAL 84 - HB2 ARG+ 47 3.46 +/- 1.26 33.954% * 34.0011% (0.93 1.00 3.57 25.58) = 53.376% kept QG2 THR 10 - HB2 ARG+ 47 5.08 +/- 1.23 18.252% * 39.3253% (0.65 1.00 5.93 40.62) = 33.185% kept QG1 VAL 84 - HB2 ARG+ 47 5.31 +/- 1.01 12.209% * 13.7415% (0.81 1.00 1.67 25.58) = 7.757% kept QD2 LEU 61 - HB2 ARG+ 47 5.74 +/- 2.47 19.796% * 4.6543% (0.26 1.00 1.76 3.66) = 4.260% kept QG2 ILE 79 - HB2 ARG+ 47 6.97 +/- 1.01 5.968% * 2.6172% (0.93 1.00 0.28 0.02) = 0.722% kept QG2 ILE 9 - HB2 ARG+ 47 8.97 +/- 1.78 3.288% * 4.0289% (0.84 1.00 0.47 0.02) = 0.613% kept T QD1 LEU 68 - HB2 ARG+ 47 11.80 +/- 1.71 1.206% * 1.0009% (0.49 10.00 0.02 0.02) = 0.056% QD1 ILE 9 - HB2 ARG+ 47 9.84 +/- 1.65 1.546% * 0.1523% (0.75 1.00 0.02 0.02) = 0.011% QG2 VAL 39 - HB2 ARG+ 47 10.84 +/- 1.41 1.066% * 0.1756% (0.86 1.00 0.02 0.02) = 0.009% HG LEU 71 - HB2 ARG+ 47 12.74 +/- 1.73 0.900% * 0.1800% (0.88 1.00 0.02 0.02) = 0.007% QD2 LEU 37 - HB2 ARG+ 47 13.90 +/- 1.67 0.613% * 0.0853% (0.42 1.00 0.02 0.02) = 0.002% QD1 LEU 50 - HB2 ARG+ 47 10.63 +/- 0.57 1.201% * 0.0376% (0.18 1.00 0.02 0.02) = 0.002% Distance limit 3.48 A violated in 0 structures by 0.01 A, kept. Peak 2044 (0.68, 1.64, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.308, support = 4.82, residual support = 44.5: QD1 ILE 48 - HB2 ARG+ 47 4.86 +/- 0.66 23.703% * 43.8466% (0.32 5.99 55.19) = 36.272% kept QG1 VAL 82 - HB2 ARG+ 47 3.56 +/- 1.54 46.034% * 21.1803% (0.35 2.63 36.70) = 34.028% kept QG2 THR 10 - HB2 ARG+ 47 5.08 +/- 1.23 24.963% * 33.8518% (0.25 5.93 40.62) = 29.492% kept QD1 LEU 31 - HB2 ARG+ 47 8.37 +/- 1.27 5.300% * 1.1213% (0.45 0.11 0.02) = 0.207% kept Distance limit 3.56 A violated in 0 structures by 0.10 A, kept. Peak 2045 (1.50, 1.64, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.93, support = 4.48, residual support = 204.4: O T HB3 ARG+ 47 - HB2 ARG+ 47 1.75 +/- 0.00 95.026% * 99.5798% (0.93 10.0 10.00 4.48 204.45) = 99.997% kept QD LYS+ 32 - HB2 ARG+ 47 8.22 +/- 2.59 3.487% * 0.0565% (0.53 1.0 1.00 0.02 0.02) = 0.002% QG LYS+ 33 - HB2 ARG+ 47 12.12 +/- 1.74 0.627% * 0.0963% (0.90 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 9 - HB2 ARG+ 47 12.22 +/- 1.54 0.324% * 0.0963% (0.90 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HB2 ARG+ 47 12.10 +/- 1.22 0.324% * 0.0885% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - HB2 ARG+ 47 18.75 +/- 2.04 0.096% * 0.0486% (0.45 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HB2 ARG+ 47 17.21 +/- 1.84 0.117% * 0.0340% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.45 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 = 0.923, support = 5.7, residual support = 203.9: O HD3 ARG+ 47 - HB2 ARG+ 47 3.21 +/- 0.54 80.029% * 97.4913% (0.92 10.0 5.72 204.45) = 99.740% kept HE2 LYS+ 32 - HB2 ARG+ 47 8.82 +/- 2.70 8.703% * 2.2772% (0.71 1.0 0.61 0.02) = 0.253% kept HB3 PHE 91 - HB2 ARG+ 47 9.87 +/- 3.62 8.292% * 0.0404% (0.38 1.0 0.02 0.02) = 0.004% HB2 ASP- 52 - HB2 ARG+ 47 15.18 +/- 0.77 0.936% * 0.0964% (0.91 1.0 0.02 0.02) = 0.001% HB2 TYR 100 - HB2 ARG+ 47 20.55 +/- 5.16 0.578% * 0.0752% (0.71 1.0 0.02 0.02) = 0.001% HE2 LYS+ 58 - HB2 ARG+ 47 13.71 +/- 2.13 1.462% * 0.0195% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 4.12 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 = 0.633, support = 0.02, residual support = 0.02: HE2 LYS+ 58 - HB2 ARG+ 47 13.71 +/- 2.13 60.836% * 60.1388% (0.71 0.02 0.02) = 83.620% kept HB2 TYR 100 - HB2 ARG+ 47 20.55 +/- 5.16 26.912% * 15.5731% (0.18 0.02 0.02) = 9.579% kept HB2 TYR 107 - HB2 ARG+ 47 31.30 +/- 8.91 12.252% * 24.2881% (0.29 0.02 0.02) = 6.801% kept Distance limit 4.12 A violated in 20 structures by 9.07 A, eliminated. Peak unassigned. Peak 2048 (2.99, 1.50, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.809, support = 7.03, residual support = 203.2: O HD3 ARG+ 47 - HB3 ARG+ 47 3.17 +/- 0.74 71.273% * 97.2883% (0.81 10.0 7.07 204.45) = 99.377% kept HE2 LYS+ 32 - HB3 ARG+ 47 8.71 +/- 3.23 17.265% * 2.4702% (0.88 1.0 0.47 0.02) = 0.611% kept HB3 PHE 91 - HB3 ARG+ 47 9.79 +/- 3.71 9.933% * 0.0726% (0.60 1.0 0.02 0.02) = 0.010% HB2 ASP- 52 - HB3 ARG+ 47 15.22 +/- 0.83 0.879% * 0.1099% (0.91 1.0 0.02 0.02) = 0.001% HB2 TYR 100 - HB3 ARG+ 47 20.66 +/- 4.94 0.651% * 0.0590% (0.49 1.0 0.02 0.02) = 0.001% Distance limit 4.20 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 = 5.76, residual support = 204.4: O HD2 ARG+ 47 - HB3 ARG+ 47 3.34 +/- 0.62 81.261% * 99.6613% (0.93 10.0 5.76 204.45) = 99.978% kept HB2 PHE 91 - HB3 ARG+ 47 9.89 +/- 3.41 9.187% * 0.0990% (0.92 1.0 0.02 0.02) = 0.011% HB2 ASN 12 - HB3 ARG+ 47 8.73 +/- 1.35 7.149% * 0.0896% (0.84 1.0 0.02 0.02) = 0.008% HE2 LYS+ 34 - HB3 ARG+ 47 15.74 +/- 2.26 1.906% * 0.0896% (0.84 1.0 0.02 0.02) = 0.002% HB2 TYR 107 - HB3 ARG+ 47 31.32 +/- 8.44 0.496% * 0.0606% (0.57 1.0 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.02 A, kept. Peak 2050 (2.98, 1.58, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.388, support = 6.63, residual support = 203.0: O T HD3 ARG+ 47 - HG2 ARG+ 47 2.70 +/- 0.24 79.909% * 95.1524% (0.39 10.0 10.00 6.67 204.45) = 99.314% kept HE2 LYS+ 32 - HG2 ARG+ 47 9.10 +/- 3.17 15.040% * 3.4169% (0.60 1.0 1.00 0.47 0.02) = 0.671% kept T HB2 ASP- 52 - HG2 ARG+ 47 14.71 +/- 1.49 0.531% * 1.2286% (0.50 1.0 10.00 0.02 0.02) = 0.009% HB3 PHE 91 - HG2 ARG+ 47 10.44 +/- 3.53 3.744% * 0.1276% (0.52 1.0 1.00 0.02 0.02) = 0.006% HB2 TYR 100 - HG2 ARG+ 47 20.87 +/- 4.88 0.405% * 0.0454% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HG2 ARG+ 47 17.17 +/- 1.81 0.372% * 0.0291% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.386, support = 4.63, residual support = 204.4: O T HD2 ARG+ 47 - HG2 ARG+ 47 2.65 +/- 0.27 91.150% * 99.5488% (0.39 10.0 10.00 4.63 204.45) = 99.992% kept HB2 ASN 12 - HG2 ARG+ 47 8.46 +/- 1.89 4.878% * 0.0633% (0.25 1.0 1.00 0.02 0.02) = 0.003% HB2 PHE 91 - HG2 ARG+ 47 10.46 +/- 3.16 3.251% * 0.0933% (0.36 1.0 1.00 0.02 0.02) = 0.003% HE2 LYS+ 34 - HG2 ARG+ 47 15.67 +/- 2.08 0.540% * 0.1421% (0.55 1.0 1.00 0.02 0.02) = 0.001% HB2 TYR 107 - HG2 ARG+ 47 31.79 +/- 8.67 0.181% * 0.1525% (0.59 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 6.88, residual support = 203.8: O T HA ARG+ 47 - HG2 ARG+ 47 3.39 +/- 0.34 78.614% * 96.5841% (0.36 10.0 10.00 6.90 204.45) = 99.690% kept HA LEU 61 - HG2 ARG+ 47 7.53 +/- 1.77 11.351% * 1.4781% (0.22 1.0 1.00 0.49 3.66) = 0.220% kept T HA ASP- 15 - HG2 ARG+ 47 11.94 +/- 2.60 3.856% * 1.5889% (0.60 1.0 10.00 0.02 0.02) = 0.080% HA PRO 17 - HG2 ARG+ 47 12.12 +/- 2.04 2.702% * 0.1506% (0.57 1.0 1.00 0.02 0.02) = 0.005% HA THR 42 - HG2 ARG+ 47 12.11 +/- 1.74 2.331% * 0.1030% (0.39 1.0 1.00 0.02 0.02) = 0.003% HA SER 67 - HG2 ARG+ 47 15.49 +/- 2.41 1.065% * 0.0598% (0.22 1.0 1.00 0.02 0.02) = 0.001% HA TRP 117 - HG2 ARG+ 47 58.95 +/-13.61 0.080% * 0.0355% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.01 A, kept. Peak 2053 (4.64, 1.50, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.778, support = 7.09, residual support = 204.4: O T HA ARG+ 47 - HB3 ARG+ 47 2.64 +/- 0.31 88.005% * 98.5742% (0.78 10.0 10.00 7.09 204.45) = 99.969% kept T HA ASP- 15 - HB3 ARG+ 47 12.61 +/- 2.29 1.733% * 1.1164% (0.88 1.0 10.00 0.02 0.02) = 0.022% HA LEU 61 - HB3 ARG+ 47 7.17 +/- 1.78 6.932% * 0.0716% (0.57 1.0 1.00 0.02 3.66) = 0.006% HA PRO 17 - HB3 ARG+ 47 12.92 +/- 2.16 1.381% * 0.1178% (0.93 1.0 1.00 0.02 0.02) = 0.002% HA THR 42 - HB3 ARG+ 47 11.89 +/- 1.41 1.342% * 0.0485% (0.38 1.0 1.00 0.02 0.02) = 0.001% HA SER 67 - HB3 ARG+ 47 15.41 +/- 1.78 0.606% * 0.0716% (0.57 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.79 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 = 6.59, residual support = 204.5: O HN ARG+ 47 - HB2 ARG+ 47 2.99 +/- 0.57 100.000% *100.0000% (0.68 10.0 6.59 204.45) = 100.000% kept Distance limit 3.76 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 = 7.13, residual support = 204.5: O HN ARG+ 47 - HB3 ARG+ 47 3.03 +/- 0.47 100.000% *100.0000% (0.93 10.0 7.13 204.45) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.02 A, kept. Peak 2056 (9.07, 1.58, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.434, support = 7.39, residual support = 204.5: HN ARG+ 47 - HG2 ARG+ 47 3.34 +/- 1.03 100.000% *100.0000% (0.43 7.39 204.45) = 100.000% kept Distance limit 4.11 A violated in 0 structures by 0.11 A, kept. Peak 2057 (9.09, 1.35, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.386, support = 7.1, residual support = 55.1: HN ILE 48 - HG3 ARG+ 47 4.22 +/- 1.05 59.006% * 99.7714% (0.39 7.11 55.19) = 99.841% kept HN ILE 48 - HG LEU 28 5.60 +/- 1.63 40.994% * 0.2286% (0.31 0.02 0.02) = 0.159% kept Distance limit 3.99 A violated in 0 structures by 0.24 A, kept. Peak 2058 (9.48, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.478, support = 2.29, residual support = 40.4: HN THR 10 - HG2 ARG+ 47 8.05 +/- 1.56 61.740% * 99.1764% (0.48 2.30 40.62) = 99.488% kept HN LYS+ 58 - HG2 ARG+ 47 10.46 +/- 1.61 38.260% * 0.8236% (0.46 0.02 0.02) = 0.512% kept Distance limit 4.43 A violated in 18 structures by 3.03 A, eliminated. Peak unassigned. Peak 2059 (8.38, 1.58, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.209, support = 0.699, residual support = 0.651: HN THR 11 - HG2 ARG+ 47 6.94 +/- 1.56 49.724% * 77.8681% (0.18 0.75 0.70) = 93.002% kept HN LEU 50 - HG2 ARG+ 47 7.90 +/- 1.71 41.731% * 6.2104% (0.55 0.02 0.02) = 6.225% kept HN ASP- 104 - HG2 ARG+ 47 25.08 +/- 7.30 2.432% * 5.6194% (0.50 0.02 0.02) = 0.328% kept HN VAL 4 - HG2 ARG+ 47 21.30 +/- 1.17 1.373% * 6.7277% (0.60 0.02 0.02) = 0.222% kept HN GLU- 98 - HG2 ARG+ 47 17.34 +/- 3.64 3.742% * 2.0765% (0.18 0.02 0.02) = 0.187% kept HN ARG+ 110 - HG2 ARG+ 47 38.92 +/-10.38 0.998% * 1.4978% (0.13 0.02 0.02) = 0.036% Distance limit 4.66 A violated in 4 structures by 1.09 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 2060 (8.25, 1.58, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.557, support = 0.02, residual support = 0.02: HN ASP- 90 - HG2 ARG+ 47 10.66 +/- 1.88 51.671% * 30.7695% (0.60 0.02 0.02) = 56.071% kept HN ASP- 52 - HG2 ARG+ 47 13.71 +/- 1.45 27.485% * 24.6383% (0.48 0.02 0.02) = 23.882% kept HN ASP- 70 - HG2 ARG+ 47 16.18 +/- 2.01 18.912% * 28.4038% (0.55 0.02 0.02) = 18.944% kept HN THR 111 - HG2 ARG+ 47 41.92 +/-10.12 1.932% * 16.1885% (0.31 0.02 0.02) = 1.103% kept Distance limit 4.69 A violated in 20 structures by 5.10 A, eliminated. Peak unassigned. Peak 2061 (6.86, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.416, support = 0.02, residual support = 0.02: QE TYR 77 - HG2 ARG+ 47 13.99 +/- 2.17 60.261% * 43.0999% (0.36 0.02 0.02) = 53.459% kept HE22 GLN 56 - HG2 ARG+ 47 16.61 +/- 2.45 39.739% * 56.9001% (0.48 0.02 0.02) = 46.541% kept Distance limit 4.31 A violated in 20 structures by 8.69 A, eliminated. Peak unassigned. Peak 2062 (1.08, 0.64, 52.22 ppm): 7 chemical-shift based assignments, quality = 0.548, support = 3.92, residual support = 18.3: QB ALA 81 - QD1 ILE 48 2.50 +/- 1.15 45.941% * 29.7491% (0.55 3.78 23.83) = 52.351% kept QG2 THR 10 - QD1 ILE 48 4.37 +/- 1.02 18.045% * 41.4359% (0.65 4.43 9.79) = 28.640% kept HG3 LYS+ 32 - QD1 ILE 48 4.16 +/- 2.32 23.594% * 20.0627% (0.39 3.61 16.32) = 18.132% kept HB3 LEU 50 - QD1 ILE 48 7.05 +/- 0.77 2.331% * 6.0073% (0.19 2.20 3.63) = 0.536% kept QG2 THR 11 - QD1 ILE 48 6.28 +/- 0.77 3.525% * 1.6070% (0.23 0.48 0.02) = 0.217% kept QD2 LEU 71 - QD1 ILE 48 7.13 +/- 1.20 2.790% * 1.0890% (0.19 0.40 0.02) = 0.116% kept HG3 LYS+ 20 - QD1 ILE 48 8.10 +/- 2.02 3.774% * 0.0490% (0.17 0.02 0.02) = 0.007% Distance limit 2.79 A violated in 0 structures by 0.08 A, kept. Peak 2063 (1.82, 0.64, 52.22 ppm): 6 chemical-shift based assignments, quality = 0.639, support = 4.9, residual support = 15.5: T HB3 MET 46 - QD1 ILE 48 4.22 +/- 0.72 27.037% * 86.5157% (0.68 10.00 4.92 15.49) = 88.065% kept HG2 LYS+ 32 - QD1 ILE 48 4.47 +/- 1.87 28.435% * 10.4878% (0.33 1.00 4.94 16.32) = 11.228% kept HB2 LEU 50 - QD1 ILE 48 6.67 +/- 0.90 5.847% * 2.6871% (0.26 1.00 1.64 3.63) = 0.592% kept HB2 LEU 35 - QD1 ILE 48 4.94 +/- 2.02 20.374% * 0.0783% (0.62 1.00 0.02 0.02) = 0.060% HG LEU 35 - QD1 ILE 48 5.18 +/- 2.22 17.561% * 0.0783% (0.62 1.00 0.02 0.02) = 0.052% T QB GLU- 3 - QD1 ILE 48 13.39 +/- 1.33 0.745% * 0.1529% (0.12 10.00 0.02 0.02) = 0.004% Distance limit 3.34 A violated in 0 structures by 0.25 A, kept. Peak 2064 (2.00, 0.64, 52.22 ppm): 12 chemical-shift based assignments, quality = 0.462, support = 2.91, residual support = 13.6: HG3 MET 46 - QD1 ILE 48 4.28 +/- 1.41 29.695% * 57.4637% (0.47 3.36 15.49) = 81.428% kept HG3 GLU- 60 - QD1 ILE 48 6.60 +/- 1.00 9.365% * 17.6386% (0.33 1.45 11.80) = 7.882% kept HB3 LYS+ 34 - QD1 ILE 48 6.83 +/- 1.52 11.537% * 9.4922% (0.52 0.50 0.02) = 5.226% kept HB ILE 9 - QD1 ILE 48 6.74 +/- 1.66 11.924% * 5.5486% (0.62 0.25 0.02) = 3.157% kept HB2 LYS+ 33 - QD1 ILE 48 7.86 +/- 0.53 5.088% * 7.8123% (0.14 1.58 2.66) = 1.897% kept HB3 MET 26 - QD1 ILE 48 8.22 +/- 1.60 6.575% * 0.4886% (0.67 0.02 0.02) = 0.153% kept QG MET 102 - QD1 ILE 48 16.61 +/- 4.77 4.952% * 0.4810% (0.66 0.02 0.02) = 0.114% kept HB ILE 79 - QD1 ILE 48 5.59 +/- 1.23 16.622% * 0.0986% (0.14 0.02 0.02) = 0.078% HB2 GLU- 19 - QD1 ILE 48 11.66 +/- 1.51 1.646% * 0.4984% (0.69 0.02 0.02) = 0.039% HG2 PRO 17 - QD1 ILE 48 11.98 +/- 1.57 1.373% * 0.3023% (0.42 0.02 0.02) = 0.020% QB LYS+ 99 - QD1 ILE 48 13.77 +/- 3.20 1.113% * 0.0986% (0.14 0.02 0.02) = 0.005% HB VAL 114 - QD1 ILE 48 41.91 +/-10.33 0.110% * 0.0769% (0.11 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.41 A, kept. Peak 2065 (2.63, 0.64, 52.22 ppm): 8 chemical-shift based assignments, quality = 0.679, support = 5.09, residual support = 16.3: HE3 LYS+ 32 - QD1 ILE 48 5.02 +/- 2.03 50.383% * 98.5763% (0.68 5.10 16.32) = 99.777% kept QB MET 102 - QD1 ILE 48 15.93 +/- 4.65 12.567% * 0.3890% (0.69 0.02 0.02) = 0.098% QB ASN 29 - QD1 ILE 48 7.18 +/- 0.99 18.849% * 0.1330% (0.23 0.02 0.02) = 0.050% HB3 ASP- 70 - QD1 ILE 48 11.69 +/- 1.32 5.446% * 0.3898% (0.69 0.02 0.02) = 0.043% HB3 ASP- 6 - QD1 ILE 48 12.21 +/- 1.45 7.324% * 0.1084% (0.19 0.02 0.02) = 0.016% QB ASP- 105 - QD1 ILE 48 20.42 +/- 5.41 2.232% * 0.1748% (0.31 0.02 0.02) = 0.008% QE LYS+ 99 - QD1 ILE 48 14.34 +/- 3.41 2.750% * 0.1203% (0.21 0.02 0.02) = 0.007% QB ASP- 112 - QD1 ILE 48 33.42 +/- 8.27 0.448% * 0.1084% (0.19 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 4 structures by 0.96 A, kept. Peak 2066 (2.99, 0.64, 52.22 ppm): 6 chemical-shift based assignments, quality = 0.639, support = 6.58, residual support = 47.4: T HD3 ARG+ 47 - QD1 ILE 48 5.97 +/- 1.05 30.668% * 86.7182% (0.65 10.00 7.41 55.19) = 79.930% kept HE2 LYS+ 32 - QD1 ILE 48 4.98 +/- 1.95 51.032% * 13.0702% (0.60 1.00 3.29 16.32) = 20.047% kept HB2 ASP- 52 - QD1 ILE 48 11.50 +/- 0.56 3.547% * 0.0917% (0.69 1.00 0.02 0.02) = 0.010% HB3 PHE 91 - QD1 ILE 48 10.96 +/- 2.37 5.668% * 0.0482% (0.36 1.00 0.02 0.02) = 0.008% HE2 LYS+ 58 - QD1 ILE 48 10.82 +/- 2.01 7.822% * 0.0124% (0.09 1.00 0.02 0.14) = 0.003% HB2 TYR 100 - QD1 ILE 48 17.24 +/- 3.70 1.263% * 0.0593% (0.44 1.00 0.02 0.02) = 0.002% Distance limit 4.73 A violated in 0 structures by 0.05 A, kept. Peak 2067 (3.61, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 3.54, residual support = 16.2: HA LYS+ 32 - QD1 ILE 48 3.77 +/- 2.17 76.952% * 96.1259% (0.69 1.00 3.57 16.32) = 99.254% kept T HA ALA 24 - QD1 ILE 48 10.17 +/- 1.37 15.074% * 3.4831% (0.44 10.00 0.02 0.02) = 0.705% kept HD3 PRO 17 - QD1 ILE 48 12.15 +/- 1.12 7.974% * 0.3910% (0.50 1.00 0.02 0.02) = 0.042% Distance limit 4.24 A violated in 3 structures by 0.61 A, kept. Peak 2068 (4.95, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.681, support = 6.62, residual support = 223.0: T HA ILE 48 - QD1 ILE 48 1.90 +/- 0.38 98.134% * 99.8270% (0.68 10.00 6.62 222.98) = 99.998% kept HA GLU- 19 - QD1 ILE 48 10.01 +/- 1.45 1.044% * 0.0998% (0.68 1.00 0.02 0.02) = 0.001% HA ASP- 6 - QD1 ILE 48 10.47 +/- 1.51 0.822% * 0.0731% (0.50 1.00 0.02 0.02) = 0.001% Distance limit 3.19 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 = 0.741, support = 4.98, residual support = 220.6: O T HG12 ILE 48 - HG13 ILE 48 1.75 +/- 0.00 70.106% * 91.5991% (0.75 10.0 10.00 5.00 222.98) = 98.887% kept QG2 THR 10 - HG13 ILE 48 6.86 +/- 1.61 9.390% * 6.7601% (0.30 1.0 1.00 3.69 9.79) = 0.978% kept HB3 LEU 31 - HG13 ILE 48 6.18 +/- 2.53 10.210% * 0.8368% (0.46 1.0 1.00 0.30 0.55) = 0.132% kept HG13 ILE 79 - HG13 ILE 48 7.26 +/- 1.78 1.566% * 0.0257% (0.21 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 20 - HG13 ILE 48 9.39 +/- 2.98 1.376% * 0.0285% (0.23 1.0 1.00 0.02 0.02) = 0.001% T HG12 ILE 48 - HG2 ARG+ 74 15.30 +/- 1.76 0.122% * 0.2632% (0.21 1.0 10.00 0.02 0.02) = 0.000% QG LYS+ 21 - HG13 ILE 48 12.20 +/- 2.58 0.335% * 0.0706% (0.57 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HG13 ILE 48 15.02 +/- 3.57 0.255% * 0.0906% (0.74 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG13 ILE 48 13.25 +/- 2.75 0.238% * 0.0802% (0.65 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG13 ILE 48 10.60 +/- 1.16 0.352% * 0.0345% (0.28 1.0 1.00 0.02 0.14) = 0.000% QB ALA 116 - HG2 ARG+ 74 50.49 +/-16.27 1.848% * 0.0059% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 ARG+ 74 8.70 +/- 1.84 0.975% * 0.0099% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 ARG+ 74 8.11 +/- 1.85 1.406% * 0.0066% (0.05 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG13 ILE 48 11.63 +/- 1.17 0.273% * 0.0230% (0.19 1.0 1.00 0.02 0.14) = 0.000% QG LYS+ 21 - HG2 ARG+ 74 12.06 +/- 0.78 0.225% * 0.0203% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 79 - HG2 ARG+ 74 9.56 +/- 1.19 0.508% * 0.0074% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG2 ARG+ 74 14.62 +/- 1.14 0.130% * 0.0230% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HG2 ARG+ 74 14.03 +/- 2.95 0.180% * 0.0161% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HG13 ILE 48 17.52 +/- 3.87 0.094% * 0.0257% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 92 - HG2 ARG+ 74 23.53 +/- 5.45 0.052% * 0.0260% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 74 15.32 +/- 1.55 0.120% * 0.0105% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 99 - HG2 ARG+ 74 25.38 +/- 6.79 0.108% * 0.0074% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 20 - HG2 ARG+ 74 16.15 +/- 1.42 0.097% * 0.0082% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB ALA 116 - HG13 ILE 48 46.50 +/-11.90 0.034% * 0.0206% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.77 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 = 223.0: O T HB ILE 48 - HG13 ILE 48 2.73 +/- 0.22 66.874% * 99.6518% (0.71 10.0 10.00 5.00 222.98) = 99.990% kept HB2 GLU- 36 - HG13 ILE 48 9.03 +/- 1.69 2.882% * 0.0805% (0.57 1.0 1.00 0.02 0.02) = 0.003% HG LEU 68 - HG13 ILE 48 7.32 +/- 2.41 6.707% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.002% HB2 MET 26 - HG13 ILE 48 8.90 +/- 2.61 6.597% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.002% HB2 LEU 68 - HG13 ILE 48 8.76 +/- 2.54 3.887% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 68 - HG2 ARG+ 74 8.52 +/- 1.89 4.961% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 98 - HG13 ILE 48 15.70 +/- 3.44 0.692% * 0.0395% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG13 ILE 48 12.33 +/- 1.95 1.044% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG13 ILE 48 19.48 +/- 4.51 0.493% * 0.0325% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB ILE 48 - HG2 ARG+ 74 14.71 +/- 2.02 0.534% * 0.0286% (0.20 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG13 ILE 48 14.88 +/- 2.12 0.577% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG LEU 68 - HG2 ARG+ 74 9.26 +/- 1.28 2.602% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG2 ARG+ 74 15.38 +/- 2.55 0.582% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 36 - HG2 ARG+ 74 21.54 +/- 1.64 0.155% * 0.0231% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 MET 26 - HG2 ARG+ 74 12.79 +/- 1.27 0.750% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG2 ARG+ 74 26.90 +/- 7.09 0.309% * 0.0093% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 98 - HG2 ARG+ 74 23.93 +/- 5.78 0.189% * 0.0114% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG2 ARG+ 74 21.08 +/- 2.01 0.167% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.74 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 = 223.0: O T HA ILE 48 - HG13 ILE 48 3.24 +/- 0.42 90.459% * 99.5008% (0.52 10.0 10.00 5.44 222.98) = 99.991% kept T HA ILE 48 - HG2 ARG+ 74 14.40 +/- 1.71 1.449% * 0.2859% (0.15 1.0 10.00 0.02 0.02) = 0.005% HA GLU- 19 - HG13 ILE 48 12.63 +/- 1.98 1.829% * 0.1210% (0.63 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 6 - HG13 ILE 48 12.29 +/- 2.16 2.216% * 0.0447% (0.23 1.0 1.00 0.02 0.02) = 0.001% HA GLU- 19 - HG2 ARG+ 74 14.34 +/- 1.31 1.269% * 0.0348% (0.18 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 6 - HG2 ARG+ 74 10.84 +/- 0.61 2.778% * 0.0128% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.36 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 = 0.749, support = 4.99, residual support = 221.9: O T HG13 ILE 48 - HG12 ILE 48 1.75 +/- 0.00 95.095% * 87.9834% (0.75 10.0 10.00 5.00 222.98) = 99.472% kept QG2 THR 10 - HG12 ILE 48 6.81 +/- 1.37 3.812% * 11.6289% (0.54 1.0 1.00 3.69 9.79) = 0.527% kept QG2 THR 42 - HG12 ILE 48 10.48 +/- 1.60 0.584% * 0.0814% (0.69 1.0 1.00 0.02 0.02) = 0.001% T HG2 ARG+ 74 - HG12 ILE 48 15.30 +/- 1.76 0.165% * 0.1745% (0.15 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 57 - HG12 ILE 48 12.50 +/- 0.85 0.277% * 0.0331% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG12 ILE 48 54.98 +/-13.51 0.020% * 0.0791% (0.67 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG12 ILE 48 34.99 +/- 9.10 0.047% * 0.0196% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.64 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 = 223.0: O T HB ILE 48 - HG12 ILE 48 2.36 +/- 0.19 82.371% * 99.7515% (0.71 10.0 10.00 5.00 222.98) = 99.994% kept HB2 GLU- 36 - HG12 ILE 48 8.54 +/- 1.62 2.320% * 0.0806% (0.57 1.0 1.00 0.02 0.02) = 0.002% HB2 MET 26 - HG12 ILE 48 9.52 +/- 2.46 7.254% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.001% HG LEU 68 - HG12 ILE 48 8.16 +/- 2.20 3.488% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 68 - HG12 ILE 48 9.65 +/- 2.18 2.076% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.001% QG GLU- 98 - HG12 ILE 48 15.40 +/- 3.77 0.561% * 0.0396% (0.28 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 89 - HG12 ILE 48 11.83 +/- 2.06 1.106% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG GLU- 101 - HG12 ILE 48 19.27 +/- 4.91 0.401% * 0.0325% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 19 - HG12 ILE 48 15.70 +/- 1.79 0.424% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 223.0: O T HA ILE 48 - HG12 ILE 48 3.35 +/- 0.33 96.395% * 99.8329% (0.65 10.0 10.00 5.44 222.98) = 99.997% kept HA GLU- 19 - HG12 ILE 48 13.41 +/- 1.75 1.878% * 0.1111% (0.73 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 6 - HG12 ILE 48 13.28 +/- 1.89 1.727% * 0.0560% (0.37 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.59 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 = 0.919, support = 1.72, residual support = 25.5: HG LEU 61 - QG2 ILE 48 4.81 +/- 1.40 34.763% * 71.3299% (0.97 1.90 29.74) = 85.592% kept HB3 LYS+ 58 - QG2 ILE 48 6.72 +/- 1.07 16.231% * 18.1671% (0.62 0.75 0.14) = 10.178% kept HG2 LYS+ 66 - QG2 ILE 48 7.54 +/- 1.25 13.841% * 7.7875% (0.69 0.29 0.02) = 3.721% kept HD3 LYS+ 20 - QG2 ILE 48 10.15 +/- 2.32 5.725% * 0.7492% (0.97 0.02 0.02) = 0.148% kept HB3 LYS+ 69 - QG2 ILE 48 9.70 +/- 1.52 5.219% * 0.7746% (1.00 0.02 0.02) = 0.140% kept QD LYS+ 69 - QG2 ILE 48 9.55 +/- 1.56 5.820% * 0.5637% (0.73 0.02 0.02) = 0.113% kept HG3 LYS+ 34 - QG2 ILE 48 8.73 +/- 2.09 13.325% * 0.1728% (0.22 0.02 0.02) = 0.079% QD LYS+ 21 - QG2 ILE 48 10.63 +/- 1.56 4.284% * 0.1360% (0.18 0.02 0.02) = 0.020% QD LYS+ 118 - QG2 ILE 48 47.42 +/-12.18 0.791% * 0.3192% (0.41 0.02 0.02) = 0.009% Distance limit 3.68 A violated in 5 structures by 0.84 A, kept. Peak 2076 (1.78, 0.74, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 2.73, residual support = 29.7: T HB2 LEU 61 - QG2 ILE 48 4.63 +/- 1.11 35.673% * 99.6240% (0.98 10.00 2.74 29.74) = 99.898% kept HB3 LYS+ 66 - QG2 ILE 48 7.99 +/- 2.68 15.884% * 0.0996% (0.98 1.00 0.02 0.02) = 0.044% QD1 LEU 71 - QG2 ILE 48 4.49 +/- 1.58 34.797% * 0.0347% (0.34 1.00 0.02 0.02) = 0.034% HD2 LYS+ 20 - QG2 ILE 48 10.25 +/- 2.37 4.523% * 0.1007% (0.99 1.00 0.02 0.02) = 0.013% QB ARG+ 78 - QG2 ILE 48 8.05 +/- 0.93 6.176% * 0.0283% (0.28 1.00 0.02 0.02) = 0.005% QB GLU- 3 - QG2 ILE 48 11.71 +/- 1.39 2.032% * 0.0814% (0.80 1.00 0.02 0.02) = 0.005% QB LYS+ 109 - QG2 ILE 48 27.78 +/- 8.87 0.916% * 0.0314% (0.31 1.00 0.02 0.02) = 0.001% Distance limit 3.50 A violated in 6 structures by 1.18 A, kept. Peak 2077 (1.78, 2.16, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.53, support = 1.88, residual support = 27.6: HB2 LEU 61 - HB ILE 48 4.29 +/- 1.46 54.148% * 72.9320% (0.52 1.00 2.00 29.74) = 92.764% kept HB3 LYS+ 66 - HB ILE 48 10.33 +/- 3.05 16.640% * 17.5112% (0.62 1.00 0.41 0.02) = 6.845% kept T QB GLU- 3 - HB ILE 48 15.73 +/- 1.47 1.235% * 8.4265% (0.61 10.00 0.02 0.02) = 0.244% kept QD1 LEU 71 - HB ILE 48 6.29 +/- 1.97 24.673% * 0.1529% (0.11 1.00 0.02 0.02) = 0.089% HD2 LYS+ 20 - HB ILE 48 13.22 +/- 3.03 2.867% * 0.8427% (0.61 1.00 0.02 0.02) = 0.057% QB LYS+ 109 - HB ILE 48 32.67 +/-10.17 0.437% * 0.1347% (0.10 1.00 0.02 0.02) = 0.001% Distance limit 3.63 A violated in 3 structures by 0.54 A, kept. Peak 2078 (4.94, 2.16, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 5.44, residual support = 223.0: O T HA ILE 48 - HB ILE 48 2.96 +/- 0.10 97.897% * 98.8448% (0.54 10.0 10.00 5.44 222.98) = 99.987% kept T HA GLU- 19 - HB ILE 48 14.33 +/- 1.63 1.084% * 1.0997% (0.61 1.0 10.00 0.02 0.02) = 0.012% HA ASP- 6 - HB ILE 48 14.16 +/- 1.49 1.020% * 0.0555% (0.31 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.15 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 = 0.908, support = 3.6, residual support = 17.0: HA ALA 81 - QG2 ILE 48 5.37 +/- 0.80 37.341% * 70.8061% (0.95 4.41 23.83) = 66.034% kept HA LEU 50 - QG2 ILE 48 4.91 +/- 0.80 46.833% * 28.9606% (0.84 2.04 3.63) = 33.874% kept HA TYR 22 - QG2 ILE 48 8.29 +/- 1.86 15.826% * 0.2332% (0.69 0.02 0.02) = 0.092% Distance limit 4.15 A violated in 0 structures by 0.26 A, kept. Peak 2080 (5.24, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.683, support = 6.4, residual support = 23.6: T HA ALA 81 - QD1 ILE 48 3.16 +/- 1.06 71.846% * 95.7370% (0.69 10.00 6.44 23.83) = 99.130% kept HA LEU 50 - QD1 ILE 48 6.69 +/- 0.66 14.223% * 3.4025% (0.42 1.00 1.17 3.63) = 0.697% kept T HA TYR 22 - QD1 ILE 48 8.43 +/- 1.79 13.931% * 0.8605% (0.62 10.00 0.02 0.02) = 0.173% kept Distance limit 3.25 A violated in 1 structures by 0.27 A, kept. Peak 2081 (8.62, 0.64, 52.22 ppm): 6 chemical-shift based assignments, quality = 0.67, support = 5.97, residual support = 18.6: HN VAL 82 - QD1 ILE 48 4.45 +/- 1.04 46.722% * 73.6132% (0.69 6.92 15.37) = 77.424% kept HN LEU 61 - QD1 ILE 48 5.08 +/- 0.91 38.550% * 25.9893% (0.62 2.72 29.74) = 22.553% kept HN LEU 57 - QD1 ILE 48 11.38 +/- 0.52 3.138% * 0.1294% (0.42 0.02 0.02) = 0.009% HN THR 85 - QD1 ILE 48 8.43 +/- 0.96 6.548% * 0.0422% (0.14 0.02 0.02) = 0.006% HN MET 1 - QD1 ILE 48 17.04 +/- 1.46 1.002% * 0.1970% (0.63 0.02 0.02) = 0.004% HN GLU- 19 - QD1 ILE 48 10.92 +/- 1.39 4.040% * 0.0289% (0.09 0.02 0.02) = 0.003% Distance limit 3.78 A violated in 0 structures by 0.32 A, kept. Peak 2082 (8.71, 0.64, 52.22 ppm): 3 chemical-shift based assignments, quality = 0.416, support = 2.42, residual support = 23.8: HN ALA 81 - QD1 ILE 48 4.86 +/- 0.94 69.297% * 99.2036% (0.42 2.43 23.83) = 99.834% kept HN LYS+ 20 - QD1 ILE 48 8.76 +/- 1.56 21.882% * 0.3363% (0.17 0.02 0.02) = 0.107% kept HN SER 67 - QD1 ILE 48 10.93 +/- 1.68 8.821% * 0.4601% (0.23 0.02 0.02) = 0.059% Distance limit 4.30 A violated in 2 structures by 0.49 A, kept. Peak 2083 (9.10, 0.64, 52.22 ppm): 1 chemical-shift based assignment, quality = 0.525, support = 9.11, residual support = 223.0: HN ILE 48 - QD1 ILE 48 2.81 +/- 0.59 100.000% *100.0000% (0.52 9.11 222.98) = 100.000% kept Distance limit 3.94 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 = 5.99, residual support = 59.9: HN GLN 49 - QD1 ILE 48 3.56 +/- 0.34 87.433% * 99.9072% (0.55 5.99 59.87) = 99.987% kept HN ASN 29 - QD1 ILE 48 7.13 +/- 0.90 12.567% * 0.0928% (0.15 0.02 0.02) = 0.013% Distance limit 3.84 A violated in 0 structures by 0.06 A, kept. Peak 2085 (9.10, 1.19, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.711, support = 7.48, residual support = 223.0: HN ILE 48 - HG13 ILE 48 4.21 +/- 0.46 97.905% * 99.9232% (0.71 7.48 222.98) = 99.998% kept HN ILE 48 - HG2 ARG+ 74 16.14 +/- 1.89 2.095% * 0.0768% (0.20 0.02 0.02) = 0.002% Distance limit 4.19 A violated in 0 structures by 0.15 A, kept. Peak 2086 (9.10, 1.30, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.575, support = 7.48, residual support = 223.0: HN ILE 48 - HG12 ILE 48 3.50 +/- 0.46 100.000% *100.0000% (0.57 7.48 222.98) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.03 A, kept. Peak 2087 (8.61, 0.74, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.977, support = 5.62, residual support = 26.8: HN LEU 61 - QG2 ILE 48 3.42 +/- 0.58 75.276% * 48.2361% (1.00 5.42 29.74) = 79.678% kept HN VAL 82 - QG2 ILE 48 6.70 +/- 0.78 18.006% * 51.3866% (0.90 6.42 15.37) = 20.304% kept HN LEU 57 - QG2 ILE 48 9.74 +/- 0.70 3.744% * 0.1491% (0.84 0.02 0.02) = 0.012% HN MET 1 - QG2 ILE 48 15.39 +/- 1.56 1.034% * 0.1785% (1.00 0.02 0.02) = 0.004% HN GLU- 19 - QG2 ILE 48 12.18 +/- 1.31 1.939% * 0.0496% (0.28 0.02 0.02) = 0.002% Distance limit 3.93 A violated in 0 structures by 0.02 A, kept. Peak 2088 (9.09, 0.74, 59.99 ppm): 2 chemical-shift based assignments, quality = 0.512, support = 8.25, residual support = 216.3: HN ILE 48 - QG2 ILE 48 3.58 +/- 0.12 80.020% * 85.6754% (0.53 8.42 222.98) = 95.993% kept HN ARG+ 47 - QG2 ILE 48 6.46 +/- 0.79 19.980% * 14.3246% (0.18 4.23 55.19) = 4.007% kept Distance limit 3.92 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 = 0.922, support = 2.0, residual support = 1.91: HN HIS 80 - QG2 ILE 48 4.60 +/- 0.73 83.396% * 98.5388% (0.92 2.01 1.92) = 99.853% kept HN ASP- 6 - QG2 ILE 48 10.77 +/- 1.59 8.062% * 0.7728% (0.73 0.02 0.02) = 0.076% HN GLY 76 - QG2 ILE 48 10.53 +/- 1.55 8.542% * 0.6885% (0.65 0.02 0.02) = 0.071% Distance limit 4.31 A violated in 1 structures by 0.39 A, kept. Peak 2090 (9.39, 0.74, 59.99 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.92, residual support = 59.9: HN GLN 49 - QG2 ILE 48 3.38 +/- 0.29 100.000% *100.0000% (0.99 6.92 59.87) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.07 A, kept. Peak 2091 (8.61, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.616, support = 3.76, residual support = 27.3: HN LEU 61 - HB ILE 48 3.30 +/- 0.76 80.375% * 49.7094% (0.63 3.69 29.74) = 83.213% kept HN VAL 82 - HB ILE 48 6.97 +/- 0.79 16.198% * 49.7207% (0.56 4.11 15.37) = 16.773% kept HN LEU 57 - HB ILE 48 12.57 +/- 0.61 1.951% * 0.2252% (0.52 0.02 0.02) = 0.009% HN MET 1 - HB ILE 48 19.86 +/- 1.85 0.478% * 0.2697% (0.63 0.02 0.02) = 0.003% HN GLU- 19 - HB ILE 48 15.74 +/- 1.50 0.998% * 0.0750% (0.17 0.02 0.02) = 0.002% Distance limit 4.31 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 = 7.48, residual support = 223.0: O HN ILE 48 - HB ILE 48 2.37 +/- 0.38 98.908% * 99.9777% (0.63 10.0 7.48 222.98) = 100.000% kept HN ILE 9 - HB ILE 48 11.11 +/- 1.25 1.092% * 0.0223% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.03 A, kept. Peak 2093 (9.37, 4.95, 58.05 ppm): 2 chemical-shift based assignments, quality = 0.547, support = 6.24, residual support = 59.9: O HN GLN 49 - HA ILE 48 2.25 +/- 0.08 98.178% * 99.9274% (0.55 10.0 6.24 59.87) = 99.999% kept HN ASN 29 - HA ILE 48 9.42 +/- 1.10 1.822% * 0.0726% (0.40 1.0 0.02 0.02) = 0.001% Distance limit 3.12 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 = 0.983, support = 7.08, residual support = 176.8: O T HB3 GLN 49 - HG3 GLN 49 2.78 +/- 0.26 49.446% * 92.2718% (0.99 10.0 10.00 7.20 179.95) = 98.015% kept HB2 LEU 57 - HG3 GLN 49 5.15 +/- 1.47 17.192% * 2.3981% (0.69 1.0 1.00 0.75 44.02) = 0.886% kept HG2 ARG+ 47 - HG3 GLN 49 5.27 +/- 2.09 25.019% * 1.4778% (0.53 1.0 1.00 0.60 3.26) = 0.794% kept HB3 LYS+ 58 - HG3 GLN 49 7.73 +/- 1.51 3.988% * 3.5038% (0.35 1.0 1.00 2.13 0.02) = 0.300% kept QD LYS+ 58 - HG3 GLN 49 9.00 +/- 1.18 1.886% * 0.0453% (0.49 1.0 1.00 0.02 0.02) = 0.002% QD LYS+ 66 - HG3 GLN 49 12.31 +/- 1.78 0.692% * 0.0929% (1.00 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 37 - HG3 GLN 49 19.16 +/- 2.21 0.200% * 0.0859% (0.92 1.0 1.00 0.02 0.02) = 0.000% HB VAL 73 - HG3 GLN 49 11.39 +/- 1.13 0.780% * 0.0207% (0.22 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 GLN 49 15.65 +/- 2.26 0.465% * 0.0287% (0.31 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG3 GLN 49 15.92 +/- 1.57 0.278% * 0.0184% (0.20 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 GLN 49 48.82 +/-12.30 0.055% * 0.0565% (0.61 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.862, support = 7.1, residual support = 178.1: O HB3 GLN 49 - HG2 GLN 49 2.82 +/- 0.23 55.075% * 93.0537% (0.87 10.0 7.17 179.95) = 98.825% kept HB2 LEU 57 - HG2 GLN 49 5.45 +/- 1.38 13.729% * 1.8036% (0.45 1.0 0.75 44.02) = 0.477% kept HG2 ARG+ 47 - HG2 GLN 49 5.40 +/- 1.96 20.895% * 0.9969% (0.31 1.0 0.60 3.26) = 0.402% kept HB3 LYS+ 58 - HG2 GLN 49 7.59 +/- 1.39 4.048% * 3.7233% (0.32 1.0 2.14 0.02) = 0.291% kept QD LYS+ 66 - HG2 GLN 49 12.15 +/- 2.03 0.936% * 0.0962% (0.90 1.0 0.02 0.02) = 0.002% QD LYS+ 58 - HG2 GLN 49 8.94 +/- 0.80 2.002% * 0.0298% (0.28 1.0 0.02 0.02) = 0.001% HB VAL 73 - HG2 GLN 49 11.08 +/- 1.11 1.083% * 0.0441% (0.41 1.0 0.02 0.02) = 0.001% HB3 LEU 37 - HG2 GLN 49 18.91 +/- 2.17 0.201% * 0.1073% (1.00 1.0 0.02 0.02) = 0.000% HD3 LYS+ 33 - HG2 GLN 49 15.73 +/- 1.64 0.393% * 0.0403% (0.38 1.0 0.02 0.02) = 0.000% HD3 LYS+ 34 - HG2 GLN 49 16.04 +/- 2.35 0.469% * 0.0267% (0.25 1.0 0.02 0.02) = 0.000% HG2 LYS+ 34 - HG2 GLN 49 15.57 +/- 2.20 0.473% * 0.0212% (0.20 1.0 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG2 GLN 49 15.38 +/- 2.41 0.606% * 0.0166% (0.15 1.0 0.02 0.02) = 0.000% QB ARG+ 115 - HG2 GLN 49 48.54 +/-12.56 0.089% * 0.0403% (0.38 1.0 0.02 0.02) = 0.000% Distance limit 3.81 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 = 179.9: O HG3 GLN 49 - HG2 GLN 49 1.75 +/- 0.00 89.862% * 99.3615% (0.99 10.0 6.98 179.95) = 99.996% kept HG3 GLU- 60 - HG2 GLN 49 5.52 +/- 1.55 6.185% * 0.0342% (0.34 1.0 0.02 6.98) = 0.002% HB ILE 79 - HG2 GLN 49 8.35 +/- 1.00 0.985% * 0.0689% (0.69 1.0 0.02 3.82) = 0.001% QB MET 18 - HG2 GLN 49 11.99 +/- 1.91 0.405% * 0.0837% (0.84 1.0 0.02 0.02) = 0.000% HG3 MET 46 - HG2 GLN 49 9.77 +/- 1.77 0.891% * 0.0198% (0.20 1.0 0.02 0.02) = 0.000% HB2 GLN 56 - HG2 GLN 49 9.78 +/- 1.30 0.605% * 0.0279% (0.28 1.0 0.02 0.02) = 0.000% QG MET 96 - HG2 GLN 49 17.77 +/- 3.39 0.132% * 0.0983% (0.98 1.0 0.02 0.02) = 0.000% HB VAL 97 - HG2 GLN 49 18.94 +/- 4.30 0.119% * 0.0948% (0.95 1.0 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 GLN 49 18.13 +/- 4.33 0.145% * 0.0689% (0.69 1.0 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 GLN 49 12.05 +/- 1.25 0.310% * 0.0250% (0.25 1.0 0.02 0.02) = 0.000% HB VAL 38 - HG2 GLN 49 15.46 +/- 1.71 0.149% * 0.0250% (0.25 1.0 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 GLN 49 14.84 +/- 1.92 0.190% * 0.0155% (0.15 1.0 0.02 0.02) = 0.000% HB VAL 114 - HG2 GLN 49 51.35 +/-13.93 0.022% * 0.0766% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 2.81 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 = 6.96, residual support = 179.4: O T HA GLN 49 - HB3 GLN 49 2.69 +/- 0.27 76.813% * 96.8954% (0.26 10.0 10.00 6.98 179.95) = 99.663% kept HA GLN 49 - HB2 ARG+ 47 6.18 +/- 0.87 8.389% * 2.9471% (0.11 1.0 1.00 1.38 3.26) = 0.331% kept T HA ASN 12 - HB3 GLN 49 9.89 +/- 1.69 2.451% * 0.1508% (0.04 1.0 10.00 0.02 0.02) = 0.005% HA ASN 12 - HB2 ARG+ 47 8.45 +/- 1.95 12.347% * 0.0067% (0.02 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.20 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 = 6.68, residual support = 179.9: O T HA GLN 49 - HG3 GLN 49 2.98 +/- 0.55 95.931% * 99.6812% (0.97 10.0 10.00 6.68 179.95) = 99.986% kept T HA ASN 12 - HG3 GLN 49 10.49 +/- 2.01 4.069% * 0.3188% (0.31 1.0 10.00 0.02 0.02) = 0.014% Distance limit 4.13 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 = 6.69, residual support = 179.9: O T HA GLN 49 - HG2 GLN 49 2.86 +/- 0.56 96.020% * 99.8446% (0.99 10.0 10.00 6.69 179.95) = 99.994% kept T HA ASN 12 - HG2 GLN 49 10.60 +/- 1.66 3.980% * 0.1554% (0.15 1.0 10.00 0.02 0.02) = 0.006% Distance limit 4.20 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 = 5.87, residual support = 110.2: T HB2 HIS 80 - HB2 GLN 49 1.90 +/- 0.57 97.180% * 99.8991% (0.41 10.00 5.87 110.21) = 99.999% kept QB TYR 77 - HB2 GLN 49 8.50 +/- 0.69 2.407% * 0.0464% (0.19 1.00 0.02 0.02) = 0.001% HD2 ARG+ 74 - HB2 GLN 49 15.09 +/- 1.61 0.412% * 0.0545% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.48 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 = 5.5, residual support = 180.0: O HA GLN 49 - HB2 GLN 49 2.84 +/- 0.25 96.888% * 99.9844% (0.43 10.0 5.50 179.95) = 100.000% kept HA ASN 12 - HB2 GLN 49 9.92 +/- 1.35 3.112% * 0.0156% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 4.37 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 = 4.86, residual support = 110.1: T HB2 HIS 80 - HB3 GLN 49 2.43 +/- 0.78 87.067% * 98.8823% (0.25 10.00 4.87 110.21) = 99.911% kept HB2 HIS 80 - HB2 ARG+ 47 6.76 +/- 0.98 7.626% * 0.9739% (0.11 1.00 0.45 0.02) = 0.086% QB TYR 77 - HB3 GLN 49 8.97 +/- 0.93 3.331% * 0.0459% (0.12 1.00 0.02 0.02) = 0.002% HD2 ARG+ 74 - HB3 GLN 49 15.52 +/- 1.61 0.556% * 0.0539% (0.14 1.00 0.02 0.02) = 0.000% QB TYR 77 - HB2 ARG+ 47 12.83 +/- 1.06 1.121% * 0.0203% (0.05 1.00 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB2 ARG+ 47 19.27 +/- 2.07 0.298% * 0.0238% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.361, support = 5.57, residual support = 89.9: T HD2 HIS 80 - HB2 GLN 49 3.21 +/- 0.88 48.015% * 81.6578% (0.43 10.00 6.28 110.21) = 80.438% kept T QE PHE 51 - HB2 GLN 49 3.10 +/- 0.62 51.985% * 18.3422% (0.10 10.00 2.63 6.42) = 19.562% kept Distance limit 4.25 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 = 0.364, support = 0.02, residual support = 0.876: HN THR 11 - HB2 GLN 49 7.70 +/- 1.17 37.610% * 15.2887% (0.43 0.02 1.62) = 53.559% kept HN ASP- 83 - HB2 GLN 49 10.10 +/- 0.70 16.863% * 9.3559% (0.26 0.02 0.02) = 14.696% kept HN ASN 88 - HB2 GLN 49 12.43 +/- 1.50 10.413% * 14.2393% (0.40 0.02 0.02) = 13.811% kept HN GLN 56 - HB2 GLN 49 9.55 +/- 0.97 21.519% * 2.7014% (0.08 0.02 0.02) = 5.415% kept HN ASP- 105 - HB2 GLN 49 28.71 +/- 8.67 3.001% * 14.2393% (0.40 0.02 0.02) = 3.980% kept HN GLU- 3 - HB2 GLN 49 20.58 +/- 1.11 2.072% * 12.8842% (0.36 0.02 0.02) = 2.487% kept HN GLU- 101 - HB2 GLN 49 22.60 +/- 5.82 2.727% * 9.3559% (0.26 0.02 0.02) = 2.376% kept HN ASP- 104 - HB2 GLN 49 26.65 +/- 7.99 2.162% * 8.7331% (0.24 0.02 0.02) = 1.759% kept HN ASP- 112 - HB2 GLN 49 45.52 +/-11.99 1.201% * 9.3559% (0.26 0.02 0.02) = 1.047% kept HN VAL 4 - HB2 GLN 49 19.29 +/- 0.75 2.432% * 3.8463% (0.11 0.02 0.02) = 0.871% kept Distance limit 4.73 A violated in 16 structures by 2.24 A, eliminated. Peak unassigned. Peak 2105 (9.38, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 6.39, residual support = 180.0: O HN GLN 49 - HB2 GLN 49 3.02 +/- 0.52 98.325% * 99.9722% (0.34 10.0 6.39 179.95) = 100.000% kept HN ASN 29 - HB2 GLN 49 13.56 +/- 1.12 1.675% * 0.0278% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 4.19 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 = 0.175, support = 3.7, residual support = 55.2: T QE PHE 51 - HB3 GLN 49 3.58 +/- 0.79 33.690% * 59.2082% (0.11 10.00 1.96 6.42) = 52.684% kept HD2 HIS 80 - HB3 GLN 49 3.18 +/- 1.09 44.327% * 40.1410% (0.25 1.00 5.67 110.21) = 46.996% kept T HD2 HIS 80 - HB2 ARG+ 47 5.34 +/- 1.70 19.289% * 0.6242% (0.11 10.00 0.02 0.02) = 0.318% kept QE PHE 51 - HB2 ARG+ 47 8.39 +/- 0.80 2.694% * 0.0266% (0.05 1.00 0.02 0.02) = 0.002% Distance limit 4.36 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 = 0.249, support = 7.84, residual support = 177.3: O HN GLN 49 - HB3 GLN 49 3.04 +/- 0.51 78.552% * 94.7074% (0.25 10.0 7.92 179.95) = 98.497% kept HN GLN 49 - HB2 ARG+ 47 5.25 +/- 0.70 21.448% * 5.2926% (0.11 1.0 2.53 3.26) = 1.503% kept Distance limit 4.41 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 = 0.257, support = 7.41, residual support = 68.1: HN LEU 50 - HB3 GLN 49 4.15 +/- 0.52 57.374% * 92.9553% (0.26 7.49 69.03) = 98.579% kept HN THR 11 - HB3 GLN 49 7.84 +/- 1.49 14.106% * 2.3820% (0.05 1.09 1.62) = 0.621% kept HN THR 11 - HB2 ARG+ 47 7.73 +/- 1.36 14.190% * 1.8864% (0.02 1.97 0.70) = 0.495% kept HN LEU 50 - HB2 ARG+ 47 8.28 +/- 0.79 8.370% * 1.8969% (0.11 0.35 0.02) = 0.293% kept HN VAL 4 - HB3 GLN 49 19.63 +/- 0.78 0.583% * 0.2352% (0.25 0.02 0.02) = 0.003% HN GLU- 98 - HB3 GLN 49 18.89 +/- 3.66 0.951% * 0.1210% (0.13 0.02 0.02) = 0.002% HN ASP- 104 - HB3 GLN 49 26.77 +/- 7.91 0.615% * 0.1608% (0.17 0.02 0.02) = 0.002% HN GLU- 98 - HB2 ARG+ 47 16.76 +/- 3.96 1.537% * 0.0534% (0.06 0.02 0.02) = 0.002% HN ASP- 104 - HB2 ARG+ 47 24.67 +/- 7.63 0.897% * 0.0709% (0.07 0.02 0.02) = 0.001% HN ARG+ 110 - HB3 GLN 49 40.02 +/-11.67 0.570% * 0.0933% (0.10 0.02 0.02) = 0.001% HN VAL 4 - HB2 ARG+ 47 21.63 +/- 1.56 0.453% * 0.1037% (0.11 0.02 0.02) = 0.001% HN ARG+ 110 - HB2 ARG+ 47 38.35 +/-10.59 0.356% * 0.0411% (0.04 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.07 A, kept. Peak 2109 (6.63, 2.22, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.11, residual support = 180.0: O HE22 GLN 49 - HG2 GLN 49 3.66 +/- 0.36 100.000% *100.0000% (0.95 10.0 4.11 179.95) = 100.000% kept Distance limit 4.62 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 = 0.467, support = 5.75, residual support = 64.0: HN LEU 50 - HG2 GLN 49 4.30 +/- 0.74 65.518% * 71.1813% (0.45 6.13 69.03) = 92.562% kept HN THR 11 - HG2 GLN 49 8.44 +/- 1.29 15.107% * 20.6816% (0.80 1.00 1.62) = 6.201% kept HN ASP- 83 - HG2 GLN 49 10.22 +/- 1.69 9.380% * 6.3770% (0.20 1.24 0.02) = 1.187% kept HN ASN 88 - HG2 GLN 49 12.40 +/- 2.18 4.884% * 0.2522% (0.49 0.02 0.02) = 0.024% HN ASP- 104 - HG2 GLN 49 26.48 +/- 8.19 0.974% * 0.5001% (0.97 0.02 0.02) = 0.010% HN VAL 4 - HG2 GLN 49 19.79 +/- 1.10 0.808% * 0.3559% (0.69 0.02 0.02) = 0.006% HN ASP- 105 - HG2 GLN 49 28.53 +/- 8.83 0.688% * 0.2522% (0.49 0.02 0.02) = 0.003% HN GLU- 101 - HG2 GLN 49 22.48 +/- 6.00 1.660% * 0.1025% (0.20 0.02 0.02) = 0.003% HN GLU- 3 - HG2 GLN 49 20.94 +/- 1.46 0.708% * 0.1945% (0.38 0.02 0.02) = 0.003% HN ASP- 112 - HG2 GLN 49 45.25 +/-12.78 0.271% * 0.1025% (0.20 0.02 0.02) = 0.001% Distance limit 5.04 A violated in 0 structures by 0.03 A, kept. Peak 2111 (9.38, 2.22, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 7.51, residual support = 180.0: HN GLN 49 - HG2 GLN 49 3.70 +/- 0.76 100.000% *100.0000% (0.97 7.51 179.95) = 100.000% kept Distance limit 4.39 A violated in 0 structures by 0.05 A, kept. Peak 2112 (6.64, 2.04, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 4.54, residual support = 180.0: O HE22 GLN 49 - HG3 GLN 49 3.29 +/- 0.66 100.000% *100.0000% (1.00 10.0 4.54 179.95) = 100.000% kept Distance limit 4.35 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 = 7.54, residual support = 180.0: HN GLN 49 - HG3 GLN 49 3.91 +/- 0.81 100.000% *100.0000% (0.99 7.54 179.95) = 100.000% kept Distance limit 4.88 A violated in 0 structures by 0.01 A, kept. Peak 2114 (8.37, 2.04, 34.75 ppm): 8 chemical-shift based assignments, quality = 0.683, support = 6.47, residual support = 67.0: HN LEU 50 - HG3 GLN 49 4.43 +/- 0.82 66.043% * 90.4844% (0.69 6.65 69.03) = 96.940% kept HN THR 11 - HG3 GLN 49 8.51 +/- 1.76 22.219% * 8.4148% (0.57 0.75 1.62) = 3.033% kept HN ASN 88 - HG3 GLN 49 12.15 +/- 2.42 5.891% * 0.1102% (0.28 0.02 0.02) = 0.011% HN ASP- 104 - HG3 GLN 49 26.59 +/- 8.43 1.140% * 0.3928% (0.99 0.02 0.02) = 0.007% HN VAL 4 - HG3 GLN 49 20.19 +/- 0.97 0.782% * 0.3555% (0.90 0.02 0.02) = 0.005% HN ASP- 105 - HG3 GLN 49 28.67 +/- 9.04 1.484% * 0.1102% (0.28 0.02 0.02) = 0.003% HN GLU- 98 - HG3 GLN 49 19.07 +/- 4.33 1.770% * 0.0536% (0.14 0.02 0.02) = 0.002% HN GLU- 3 - HG3 GLN 49 21.32 +/- 1.36 0.671% * 0.0784% (0.20 0.02 0.02) = 0.001% Distance limit 4.70 A violated in 0 structures by 0.10 A, kept. Peak 2115 (8.39, 5.22, 53.19 ppm): 5 chemical-shift based assignments, quality = 0.959, support = 6.9, residual support = 168.7: O HN LEU 50 - HA LEU 50 2.92 +/- 0.02 98.252% * 99.7414% (0.96 10.0 6.90 168.71) = 99.999% kept HN VAL 4 - HA LEU 50 15.27 +/- 0.56 0.699% * 0.0828% (0.80 1.0 0.02 0.02) = 0.001% HN GLU- 98 - HA LEU 50 21.06 +/- 4.06 0.406% * 0.0710% (0.68 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HA LEU 50 41.18 +/-12.90 0.309% * 0.0585% (0.56 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HA LEU 50 28.40 +/- 8.37 0.333% * 0.0463% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 4.19 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 = 103.1: O HN PHE 51 - HA LEU 50 2.23 +/- 0.06 100.000% *100.0000% (0.96 10.0 7.21 103.15) = 100.000% kept Distance limit 3.35 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 = 0.552, support = 3.52, residual support = 17.9: HN GLY 59 - HB2 LEU 50 4.48 +/- 1.13 40.006% * 76.1309% (0.64 3.77 15.96) = 80.639% kept QD TYR 77 - HB2 LEU 50 4.82 +/- 0.60 33.711% * 16.5091% (0.17 3.00 33.81) = 14.735% kept QD TYR 22 - HB2 LEU 50 7.43 +/- 2.55 25.339% * 6.8771% (0.27 0.80 0.64) = 4.614% kept HD22 ASN 88 - HB2 LEU 50 16.93 +/- 2.17 0.944% * 0.4828% (0.76 0.02 0.02) = 0.012% Distance limit 4.57 A violated in 0 structures by 0.02 A, kept. Peak 2118 (8.38, 1.84, 46.40 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 7.6, residual support = 168.7: O HN LEU 50 - HB2 LEU 50 2.91 +/- 0.27 96.380% * 99.7344% (0.87 10.0 7.60 168.71) = 99.998% kept HN VAL 4 - HB2 LEU 50 14.47 +/- 1.38 0.917% * 0.0971% (0.85 1.0 0.02 0.02) = 0.001% HN THR 11 - HB2 LEU 50 11.73 +/- 1.32 1.874% * 0.0199% (0.17 1.0 0.02 0.02) = 0.000% HN GLU- 98 - HB2 LEU 50 21.17 +/- 3.97 0.375% * 0.0451% (0.39 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HB2 LEU 50 28.59 +/- 8.03 0.239% * 0.0691% (0.60 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HB2 LEU 50 41.30 +/-12.80 0.215% * 0.0343% (0.30 1.0 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.388, support = 3.03, residual support = 20.7: HN GLY 59 - HB3 LEU 50 3.74 +/- 0.76 56.592% * 47.5088% (0.39 3.25 15.96) = 66.495% kept QD TYR 77 - HB3 LEU 50 4.78 +/- 0.56 31.591% * 37.9869% (0.36 2.83 33.81) = 29.680% kept QD TYR 22 - HB3 LEU 50 8.16 +/- 2.01 11.132% * 13.8532% (0.50 0.75 0.64) = 3.814% kept HD22 ASN 88 - HB3 LEU 50 17.29 +/- 2.08 0.686% * 0.6511% (0.88 0.02 0.02) = 0.011% Distance limit 4.96 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 = 7.51, residual support = 168.7: O HN LEU 50 - HB3 LEU 50 2.52 +/- 0.20 97.439% * 99.6558% (0.76 10.0 7.51 168.71) = 99.999% kept HN VAL 4 - HB3 LEU 50 14.85 +/- 1.25 0.531% * 0.1139% (0.87 1.0 0.02 0.02) = 0.001% HN THR 11 - HB3 LEU 50 12.34 +/- 1.10 0.980% * 0.0431% (0.33 1.0 0.02 0.02) = 0.000% HN ASP- 104 - HB3 LEU 50 28.79 +/- 8.18 0.171% * 0.1030% (0.79 1.0 0.02 0.02) = 0.000% HN GLU- 98 - HB3 LEU 50 21.41 +/- 4.20 0.228% * 0.0286% (0.22 1.0 0.02 0.02) = 0.000% HN ASN 88 - HB3 LEU 50 17.67 +/- 1.36 0.314% * 0.0177% (0.14 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HB3 LEU 50 41.35 +/-12.98 0.165% * 0.0201% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HB3 LEU 50 30.74 +/- 8.94 0.171% * 0.0177% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 3.88 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 = 103.1: HN PHE 51 - HB3 LEU 50 4.26 +/- 0.21 100.000% *100.0000% (0.53 7.21 103.15) = 100.000% kept Distance limit 4.98 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 = 0.417, support = 7.49, residual support = 32.0: QD TYR 77 - HG LEU 50 2.70 +/- 0.62 75.214% * 62.1053% (0.41 7.93 33.81) = 91.347% kept HN GLY 59 - HG LEU 50 5.90 +/- 0.80 11.479% * 29.6606% (0.45 3.47 15.96) = 6.658% kept QD TYR 22 - HG LEU 50 7.34 +/- 1.66 12.978% * 7.8538% (0.57 0.73 0.64) = 1.993% kept HD22 ASN 88 - HG LEU 50 18.47 +/- 1.99 0.330% * 0.3803% (1.00 0.02 0.02) = 0.002% Distance limit 3.21 A violated in 0 structures by 0.04 A, kept. Peak 2123 (7.61, 1.26, 26.34 ppm): 5 chemical-shift based assignments, quality = 0.825, support = 3.36, residual support = 32.2: HN TYR 77 - HG LEU 50 5.93 +/- 0.68 51.811% * 91.1606% (0.84 3.51 33.81) = 95.210% kept HN ASP- 75 - HG LEU 50 7.34 +/- 1.08 30.202% * 7.6704% (0.65 0.38 0.02) = 4.670% kept HE21 GLN 56 - HG LEU 50 10.95 +/- 1.73 13.097% * 0.3026% (0.49 0.02 0.02) = 0.080% HD21 ASN 88 - HG LEU 50 18.96 +/- 1.82 1.864% * 0.5393% (0.87 0.02 0.02) = 0.020% HN PHE 16 - HG LEU 50 16.08 +/- 1.75 3.026% * 0.3271% (0.53 0.02 0.02) = 0.020% Distance limit 4.46 A violated in 6 structures by 1.17 A, kept. Peak 2124 (8.37, 1.26, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 7.06, residual support = 168.4: HN LEU 50 - HG LEU 50 4.60 +/- 0.16 86.441% * 96.5005% (0.87 7.07 168.71) = 99.836% kept HN THR 11 - HG LEU 50 12.74 +/- 1.11 4.463% * 2.6743% (0.38 0.45 0.02) = 0.143% kept HN VAL 4 - HG LEU 50 13.24 +/- 0.97 3.970% * 0.3121% (0.99 0.02 0.02) = 0.015% HN ASP- 104 - HG LEU 50 29.65 +/- 8.60 0.989% * 0.2824% (0.90 0.02 0.02) = 0.003% HN GLU- 98 - HG LEU 50 22.54 +/- 4.32 1.075% * 0.0785% (0.25 0.02 0.02) = 0.001% HN ASN 88 - HG LEU 50 19.15 +/- 1.37 1.275% * 0.0486% (0.15 0.02 0.02) = 0.001% HN ASP- 105 - HG LEU 50 31.60 +/- 9.41 0.953% * 0.0486% (0.15 0.02 0.02) = 0.001% HN ARG+ 110 - HG LEU 50 42.11 +/-13.45 0.834% * 0.0551% (0.18 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.19 A, kept. Peak 2125 (8.80, 1.26, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 6.14, residual support = 8.78: HN ARG+ 78 - HG LEU 50 4.79 +/- 0.92 88.889% * 99.9093% (1.00 6.14 8.78) = 99.989% kept HN THR 62 - HG LEU 50 11.62 +/- 1.68 11.111% * 0.0907% (0.28 0.02 0.02) = 0.011% Distance limit 4.30 A violated in 3 structures by 0.67 A, kept. Peak 2126 (9.24, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.935, support = 3.34, residual support = 9.35: HN HIS 80 - HG LEU 50 6.07 +/- 0.69 56.602% * 64.7557% (0.98 3.57 11.64) = 79.223% kept HN GLY 76 - HG LEU 50 7.90 +/- 0.60 27.373% * 34.9352% (0.76 2.47 0.63) = 20.669% kept HN ASP- 6 - HG LEU 50 9.44 +/- 0.69 16.025% * 0.3091% (0.84 0.02 0.02) = 0.107% kept Distance limit 4.87 A violated in 4 structures by 0.92 A, kept. Peak 2127 (9.78, 1.26, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 8.71, residual support = 103.1: HN PHE 51 - HG LEU 50 3.36 +/- 0.59 100.000% *100.0000% (0.99 8.71 103.15) = 100.000% kept Distance limit 3.55 A violated in 0 structures by 0.17 A, kept. Peak 2128 (9.78, 1.84, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.87, support = 7.21, residual support = 103.1: HN PHE 51 - HB2 LEU 50 4.18 +/- 0.16 100.000% *100.0000% (0.87 7.21 103.15) = 100.000% kept Distance limit 5.31 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 = 0.972, support = 4.6, residual support = 11.6: HN HIS 80 - HA LEU 50 3.47 +/- 0.70 89.201% * 91.5548% (0.97 4.63 11.64) = 99.325% kept HN GLY 76 - HA LEU 50 9.41 +/- 0.45 6.669% * 8.1079% (0.76 0.53 0.63) = 0.658% kept HN ASP- 6 - HA LEU 50 10.96 +/- 0.58 4.131% * 0.3373% (0.83 0.02 0.02) = 0.017% Distance limit 4.39 A violated in 0 structures by 0.07 A, kept. Peak 2130 (8.37, 0.86, 25.69 ppm): 16 chemical-shift based assignments, quality = 0.858, support = 6.68, residual support = 166.3: HN LEU 50 - QD1 LEU 50 4.07 +/- 0.27 59.233% * 92.0231% (0.87 6.75 168.71) = 98.588% kept HN VAL 4 - QD1 LEU 68 6.75 +/- 0.58 13.742% * 5.1511% (0.22 1.52 0.02) = 1.280% kept HN THR 11 - QD1 LEU 50 11.79 +/- 1.19 2.813% * 1.8059% (0.38 0.31 0.02) = 0.092% HN VAL 4 - QD1 LEU 50 11.40 +/- 1.09 3.130% * 0.3115% (0.99 0.02 0.02) = 0.018% HN LEU 50 - QD1 LEU 68 8.65 +/- 1.54 9.635% * 0.0592% (0.19 0.02 0.02) = 0.010% HN ASP- 104 - QD1 LEU 50 25.07 +/- 7.49 1.086% * 0.2818% (0.90 0.02 0.02) = 0.006% HN GLU- 98 - QD1 LEU 50 19.20 +/- 3.89 1.047% * 0.0784% (0.25 0.02 0.02) = 0.001% HN THR 11 - QD1 LEU 68 12.49 +/- 1.74 2.468% * 0.0256% (0.08 0.02 0.02) = 0.001% HN ASP- 105 - QD1 LEU 50 26.67 +/- 8.14 1.054% * 0.0485% (0.15 0.02 0.02) = 0.001% HN ASP- 104 - QD1 LEU 68 23.63 +/- 6.62 0.788% * 0.0613% (0.19 0.02 0.02) = 0.001% HN ASN 88 - QD1 LEU 50 16.68 +/- 1.36 0.950% * 0.0485% (0.15 0.02 0.02) = 0.001% HN ARG+ 110 - QD1 LEU 50 35.35 +/-11.56 0.759% * 0.0550% (0.18 0.02 0.02) = 0.001% HN GLU- 98 - QD1 LEU 68 18.27 +/- 4.76 1.231% * 0.0170% (0.05 0.02 0.02) = 0.000% HN ASN 88 - QD1 LEU 68 17.73 +/- 1.59 0.785% * 0.0105% (0.03 0.02 0.02) = 0.000% HN ARG+ 110 - QD1 LEU 68 33.93 +/-10.80 0.644% * 0.0120% (0.04 0.02 0.02) = 0.000% HN ASP- 105 - QD1 LEU 68 25.20 +/- 7.20 0.635% * 0.0105% (0.03 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.384, support = 5.69, residual support = 60.7: HA GLN 49 - HB2 LEU 50 4.66 +/- 0.21 41.033% * 86.5215% (0.43 6.18 69.03) = 85.873% kept HA ILE 79 - HB2 LEU 50 4.18 +/- 1.16 54.129% * 10.6231% (0.12 2.73 10.51) = 13.909% kept HA THR 10 - HB2 LEU 50 10.69 +/- 1.33 3.543% * 2.3749% (0.33 0.22 0.12) = 0.204% kept HA ASN 12 - HB2 LEU 50 14.80 +/- 1.32 1.294% * 0.4805% (0.73 0.02 0.02) = 0.015% Distance limit 4.86 A violated in 0 structures by 0.01 A, kept. Peak 2132 (4.81, 1.06, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.811, support = 6.17, residual support = 69.0: HA GLN 49 - HB3 LEU 50 4.50 +/- 0.17 97.331% * 99.8684% (0.81 6.17 69.03) = 99.996% kept HA ASN 12 - HB3 LEU 50 15.25 +/- 1.09 2.669% * 0.1316% (0.33 0.02 0.02) = 0.004% Distance limit 5.14 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 = 0.801, support = 0.02, residual support = 1.4: HA GLU- 60 - HG LEU 50 7.65 +/- 1.29 66.342% * 60.5393% (0.87 0.02 1.57) = 89.076% kept HA ASP- 54 - HG LEU 50 11.05 +/- 0.67 26.400% * 10.7685% (0.15 0.02 0.02) = 6.305% kept HA ASP- 83 - HG LEU 50 16.74 +/- 0.61 7.258% * 28.6922% (0.41 0.02 0.02) = 4.619% kept Distance limit 3.91 A violated in 18 structures by 3.51 A, eliminated. Peak unassigned. Peak 2134 (4.42, 1.26, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.558, support = 2.95, residual support = 32.5: HA TYR 77 - HG LEU 50 5.79 +/- 0.97 50.538% * 84.3148% (0.57 3.12 33.81) = 93.924% kept HA1 GLY 59 - HG LEU 50 7.68 +/- 1.20 27.434% * 7.8209% (0.45 0.37 15.96) = 4.729% kept HA GLN 56 - HG LEU 50 9.50 +/- 0.66 12.732% * 4.2916% (0.41 0.22 0.02) = 1.204% kept HA SER 103 - HG LEU 50 28.46 +/- 8.08 2.552% * 0.9215% (0.97 0.02 0.02) = 0.052% HA TYR 107 - HG LEU 50 36.15 +/-11.56 1.599% * 0.9359% (0.98 0.02 0.02) = 0.033% HB THR 42 - HG LEU 50 19.22 +/- 2.35 1.835% * 0.7297% (0.76 0.02 0.02) = 0.030% HA SER 113 - HG LEU 50 51.28 +/-14.68 1.184% * 0.8563% (0.90 0.02 0.02) = 0.022% HA MET 102 - HG LEU 50 26.99 +/- 7.17 2.125% * 0.1292% (0.14 0.02 0.02) = 0.006% Distance limit 4.80 A violated in 2 structures by 0.71 A, kept. Peak 2135 (3.32, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.987, support = 5.32, residual support = 33.0: T QB TYR 77 - HG LEU 50 3.18 +/- 0.93 65.666% * 82.9356% (1.00 10.00 5.40 33.81) = 96.991% kept HB2 HIS 80 - HG LEU 50 7.71 +/- 0.74 7.927% * 10.5829% (0.57 1.00 4.50 11.64) = 1.494% kept HA ARG+ 74 - HG LEU 50 6.51 +/- 1.08 17.406% * 3.1787% (0.61 1.00 1.26 0.02) = 0.985% kept HD2 ARG+ 74 - HG LEU 50 7.94 +/- 1.54 9.000% * 3.3028% (0.98 1.00 0.81 0.02) = 0.529% kept Distance limit 3.49 A violated in 1 structures by 0.17 A, kept. Peak 2136 (3.10, 1.26, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.11, residual support = 10.4: T HA VAL 73 - HG LEU 50 3.07 +/- 0.79 99.206% * 99.9771% (0.76 10.00 2.11 10.39) = 100.000% kept HB2 ASN 12 - HG LEU 50 17.02 +/- 1.65 0.794% * 0.0229% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.12 A, kept. Peak 2137 (2.98, 1.26, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.68, support = 0.959, residual support = 6.73: HB2 ASP- 52 - HG LEU 50 4.66 +/- 0.46 74.215% * 76.3186% (0.69 1.00 0.98 6.88) = 97.908% kept HD3 ARG+ 47 - HG LEU 50 12.80 +/- 1.39 4.186% * 13.1233% (0.49 1.00 0.24 0.02) = 0.950% kept T HG2 MET 26 - HG LEU 50 12.20 +/- 2.43 10.242% * 5.0617% (0.22 10.00 0.02 0.02) = 0.896% kept HE2 LYS+ 32 - HG LEU 50 14.61 +/- 2.07 2.942% * 2.1507% (0.95 1.00 0.02 0.02) = 0.109% kept HB2 ASP- 55 - HG LEU 50 11.85 +/- 0.85 5.662% * 0.7017% (0.31 1.00 0.02 0.02) = 0.069% HB3 PHE 91 - HG LEU 50 18.40 +/- 3.25 1.568% * 2.1941% (0.97 1.00 0.02 0.13) = 0.059% HB2 TYR 100 - HG LEU 50 26.13 +/- 5.58 1.186% * 0.4499% (0.20 1.00 0.02 0.02) = 0.009% Distance limit 4.35 A violated in 0 structures by 0.33 A, kept. Peak 2138 (0.71, 1.26, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.994, support = 3.58, residual support = 10.5: T QD1 ILE 79 - HG LEU 50 3.48 +/- 0.95 51.190% * 47.4353% (1.00 10.00 3.67 10.51) = 55.955% kept T QG2 VAL 73 - HG LEU 50 3.93 +/- 1.02 40.171% * 47.1201% (0.99 10.00 3.48 10.39) = 43.618% kept QD1 LEU 57 - HG LEU 50 8.12 +/- 0.61 3.698% * 4.0402% (1.00 1.00 1.70 15.09) = 0.344% kept QG2 THR 10 - HG LEU 50 9.90 +/- 1.25 2.616% * 1.3243% (0.34 1.00 1.63 0.12) = 0.080% QG2 VAL 4 - HG LEU 50 11.79 +/- 0.87 1.088% * 0.0474% (1.00 1.00 0.02 0.02) = 0.001% QG1 VAL 82 - HG LEU 50 11.72 +/- 1.02 1.236% * 0.0327% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 2.87 A violated in 0 structures by 0.19 A, kept. Peak 2139 (0.76, 1.06, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.504, support = 2.49, residual support = 3.47: QG2 ILE 48 - HB3 LEU 50 4.39 +/- 0.86 58.355% * 49.0207% (0.43 2.98 3.63) = 76.013% kept QD1 LEU 61 - HB3 LEU 50 7.75 +/- 2.53 30.162% * 23.9455% (0.83 0.75 3.67) = 19.192% kept QG2 THR 10 - HB3 LEU 50 9.30 +/- 1.42 6.695% * 26.7563% (0.41 1.68 0.12) = 4.760% kept QD2 LEU 35 - HB3 LEU 50 10.99 +/- 2.27 4.788% * 0.2775% (0.36 0.02 0.02) = 0.035% Distance limit 3.59 A violated in 0 structures by 0.45 A, kept. Peak 2140 (4.91, 0.86, 25.69 ppm): 2 chemical-shift based assignments, quality = 0.525, support = 0.707, residual support = 1.57: HA GLU- 60 - QD1 LEU 50 6.31 +/- 1.27 71.106% * 99.3902% (0.53 0.71 1.57) = 99.751% kept HA GLU- 60 - QD1 LEU 68 9.37 +/- 1.54 28.894% * 0.6098% (0.11 0.02 0.02) = 0.249% kept Distance limit 4.37 A violated in 14 structures by 1.84 A, kept. Peak 2141 (1.75, 2.71, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 52.1: QB ARG+ 78 - HB3 PHE 51 3.18 +/- 0.70 84.384% * 97.6508% (0.98 4.44 52.15) = 99.933% kept QB LYS+ 109 - HB3 PHE 51 36.35 +/-13.33 4.324% * 0.4406% (0.98 0.02 0.02) = 0.023% QD1 LEU 71 - HB3 PHE 51 11.60 +/- 2.04 3.209% * 0.4396% (0.98 0.02 0.02) = 0.017% HB3 LEU 71 - HB3 PHE 51 12.09 +/- 2.46 3.428% * 0.3951% (0.88 0.02 0.02) = 0.016% HB2 LEU 61 - HB3 PHE 51 14.00 +/- 1.51 1.358% * 0.1811% (0.40 0.02 0.02) = 0.003% HD2 LYS+ 34 - HB3 PHE 51 18.79 +/- 1.63 0.605% * 0.3822% (0.85 0.02 0.02) = 0.003% HB3 LYS+ 66 - HB3 PHE 51 17.06 +/- 3.37 1.342% * 0.0981% (0.22 0.02 0.02) = 0.002% HD2 LYS+ 20 - HB3 PHE 51 15.89 +/- 1.07 0.999% * 0.1099% (0.25 0.02 0.02) = 0.001% HB2 LEU 37 - HB3 PHE 51 22.16 +/- 1.66 0.352% * 0.3026% (0.67 0.02 0.02) = 0.001% Distance limit 3.88 A violated in 0 structures by 0.07 A, kept. Peak 2142 (1.44, 2.71, 43.16 ppm): 8 chemical-shift based assignments, quality = 0.852, support = 2.99, residual support = 67.7: HB3 LYS+ 58 - HB3 PHE 51 6.06 +/- 0.72 21.322% * 52.0283% (0.98 3.93 78.66) = 45.362% kept HG2 ARG+ 78 - HB3 PHE 51 4.60 +/- 0.59 41.350% * 23.0457% (0.82 2.08 52.15) = 38.967% kept HG2 LYS+ 58 - HB3 PHE 51 6.59 +/- 0.72 16.810% * 21.1505% (0.60 2.62 78.66) = 14.539% kept HG12 ILE 79 - HB3 PHE 51 8.55 +/- 0.95 7.902% * 3.1772% (0.17 1.37 23.76) = 1.027% kept HG13 ILE 9 - HB3 PHE 51 12.03 +/- 3.17 8.488% * 0.2453% (0.91 0.02 0.02) = 0.085% QB ALA 13 - HB3 PHE 51 14.54 +/- 1.57 1.546% * 0.1929% (0.71 0.02 0.02) = 0.012% HG3 LYS+ 66 - HB3 PHE 51 16.37 +/- 1.79 1.033% * 0.1191% (0.44 0.02 0.02) = 0.005% QB ALA 65 - HB3 PHE 51 17.00 +/- 2.31 1.549% * 0.0410% (0.15 0.02 0.02) = 0.003% Distance limit 4.93 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 = 0.555, support = 2.95, residual support = 11.0: HA ASP- 55 - HB3 PHE 51 3.81 +/- 1.21 78.137% * 93.8550% (0.56 2.95 11.07) = 99.763% kept HA ASP- 75 - HB3 PHE 51 11.21 +/- 0.86 6.357% * 0.8984% (0.79 0.02 0.02) = 0.078% HA LYS+ 69 - HB3 PHE 51 13.39 +/- 1.62 3.932% * 1.1195% (0.98 0.02 0.02) = 0.060% HA LYS+ 66 - HB3 PHE 51 18.56 +/- 2.98 1.979% * 1.0998% (0.96 0.02 0.02) = 0.030% HA ALA 65 - HB3 PHE 51 19.86 +/- 2.59 2.331% * 0.6805% (0.60 0.02 0.02) = 0.022% HA ASN 29 - HB3 PHE 51 18.42 +/- 1.76 1.243% * 1.0614% (0.93 0.02 0.02) = 0.018% HB2 SER 67 - HB3 PHE 51 17.14 +/- 1.97 2.324% * 0.3827% (0.34 0.02 0.02) = 0.012% HA SER 95 - HB3 PHE 51 22.57 +/- 4.63 1.062% * 0.6805% (0.60 0.02 0.02) = 0.010% HA VAL 82 - HB3 PHE 51 14.13 +/- 0.86 2.635% * 0.2220% (0.19 0.02 0.02) = 0.008% Distance limit 3.79 A violated in 4 structures by 0.50 A, kept. Peak 2144 (4.33, 2.94, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.76, support = 2.29, residual support = 11.0: HA ASP- 55 - HB2 PHE 51 4.60 +/- 1.25 69.900% * 94.6233% (0.76 2.30 11.07) = 99.685% kept HA ASP- 75 - HB2 PHE 51 10.95 +/- 1.29 7.848% * 0.9936% (0.92 0.02 0.02) = 0.118% kept HA LYS+ 69 - HB2 PHE 51 12.96 +/- 1.52 4.316% * 0.9233% (0.85 0.02 0.02) = 0.060% HA LYS+ 66 - HB2 PHE 51 17.87 +/- 2.86 2.909% * 0.8599% (0.79 0.02 0.02) = 0.038% HA VAL 82 - HB2 PHE 51 13.53 +/- 1.28 4.895% * 0.3864% (0.36 0.02 0.02) = 0.029% HA SER 95 - HB2 PHE 51 22.05 +/- 4.11 1.819% * 0.8599% (0.79 0.02 0.02) = 0.024% HA ASN 29 - HB2 PHE 51 17.52 +/- 2.00 1.964% * 0.7868% (0.73 0.02 0.02) = 0.023% HA ALA 65 - HB2 PHE 51 19.04 +/- 2.55 2.303% * 0.3864% (0.36 0.02 0.02) = 0.013% HB2 SER 67 - HB2 PHE 51 16.52 +/- 1.94 4.046% * 0.1803% (0.17 0.02 0.02) = 0.011% Distance limit 4.16 A violated in 4 structures by 0.77 A, kept. Peak 2145 (2.71, 2.94, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.852, support = 5.0, residual support = 157.9: O HB3 PHE 51 - HB2 PHE 51 1.75 +/- 0.00 99.754% * 99.8234% (0.85 10.0 5.00 157.91) = 100.000% kept HB2 ASP- 93 - HB2 PHE 51 20.47 +/- 5.14 0.190% * 0.1091% (0.93 1.0 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 PHE 51 21.50 +/- 1.25 0.056% * 0.0675% (0.58 1.0 0.02 0.02) = 0.000% Distance limit 3.04 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 = 9.11, residual support = 151.2: T HA LEU 57 - HA PHE 51 2.56 +/- 0.46 100.000% *100.0000% (0.50 10.00 9.11 151.15) = 100.000% kept Distance limit 3.73 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 = 0.92, support = 7.68, residual support = 78.6: T HG2 LYS+ 58 - HA PHE 51 4.32 +/- 0.71 31.202% * 64.6726% (0.92 10.00 5.29 78.66) = 55.473% kept HB3 LYS+ 58 - HA PHE 51 3.56 +/- 0.71 46.723% * 34.5396% (0.92 1.00 10.69 78.66) = 44.363% kept HG2 ARG+ 78 - HA PHE 51 6.55 +/- 0.77 10.029% * 0.5592% (0.17 1.00 0.95 52.15) = 0.154% kept HB2 ARG+ 74 - HA PHE 51 8.85 +/- 1.06 3.932% * 0.0207% (0.29 1.00 0.02 0.02) = 0.002% HG3 LYS+ 66 - HA PHE 51 14.20 +/- 2.22 0.971% * 0.0670% (0.95 1.00 0.02 0.02) = 0.002% QB ALA 65 - HA PHE 51 15.20 +/- 2.54 1.037% * 0.0537% (0.76 1.00 0.02 0.02) = 0.002% QB ALA 13 - HA PHE 51 15.05 +/- 1.65 0.822% * 0.0601% (0.86 1.00 0.02 0.02) = 0.001% HG13 ILE 9 - HA PHE 51 12.98 +/- 2.93 2.882% * 0.0167% (0.24 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA PHE 51 10.16 +/- 1.27 2.401% * 0.0105% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 3.91 A violated in 0 structures by 0.01 A, kept. Peak 2148 (6.71, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.579, support = 5.13, residual support = 157.9: QD PHE 51 - HA PHE 51 2.65 +/- 0.45 98.087% * 99.4269% (0.58 5.13 157.91) = 99.989% kept QD TYR 5 - HA PHE 51 10.77 +/- 0.81 1.913% * 0.5731% (0.86 0.02 0.02) = 0.011% Distance limit 4.49 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 = 0.842, support = 0.944, residual support = 23.5: HE22 GLN 56 - HA PHE 51 7.80 +/- 1.38 33.211% * 91.5581% (0.95 1.05 24.23) = 84.358% kept QE TYR 77 - HA PHE 51 5.66 +/- 0.81 66.789% * 8.4419% (0.24 0.39 19.88) = 15.642% kept Distance limit 4.29 A violated in 6 structures by 1.13 A, kept. Peak 2150 (8.25, 5.14, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.881, support = 5.14, residual support = 43.0: O HN ASP- 52 - HA PHE 51 2.22 +/- 0.05 98.309% * 99.7137% (0.88 10.0 5.14 43.03) = 99.999% kept HN ASP- 70 - HA PHE 51 13.21 +/- 1.99 0.595% * 0.0865% (0.76 1.0 0.02 0.02) = 0.001% HN ASP- 90 - HA PHE 51 18.47 +/- 1.92 0.195% * 0.1042% (0.92 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HA PHE 51 20.11 +/- 5.49 0.774% * 0.0214% (0.19 1.0 0.02 0.02) = 0.000% HN THR 111 - HA PHE 51 45.32 +/-14.14 0.127% * 0.0742% (0.66 1.0 0.02 0.02) = 0.000% Distance limit 3.26 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 = 9.0, residual support = 78.7: HN LYS+ 58 - HA PHE 51 2.60 +/- 0.48 98.366% * 99.9370% (0.94 9.00 78.66) = 99.999% kept HN THR 10 - HA PHE 51 12.01 +/- 1.60 1.634% * 0.0630% (0.27 0.02 0.02) = 0.001% Distance limit 3.66 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 = 6.98, residual support = 157.9: O HN PHE 51 - HA PHE 51 2.92 +/- 0.01 100.000% *100.0000% (0.73 10.0 6.98 157.91) = 100.000% kept Distance limit 4.27 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 = 5.09, residual support = 157.9: O T QD PHE 51 - HB2 PHE 51 2.55 +/- 0.17 98.587% * 99.8524% (0.58 10.0 10.00 5.09 157.91) = 99.998% kept QD TYR 5 - HB2 PHE 51 10.84 +/- 0.87 1.413% * 0.1476% (0.85 1.0 1.00 0.02 0.02) = 0.002% Distance limit 4.14 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 = 3.83, residual support = 157.9: T QE PHE 51 - HB2 PHE 51 4.50 +/- 0.04 85.765% * 99.9837% (0.90 10.00 3.83 157.91) = 99.997% kept HD2 HIS 80 - HB2 PHE 51 8.75 +/- 1.19 14.235% * 0.0163% (0.15 1.00 0.02 26.10) = 0.003% Distance limit 4.62 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 = 0.652, support = 5.11, residual support = 40.7: HN ASP- 52 - HB2 PHE 51 4.14 +/- 0.56 63.389% * 86.2636% (0.69 5.26 43.03) = 92.800% kept HN ASP- 55 - HB2 PHE 51 5.45 +/- 1.13 33.436% * 12.6503% (0.17 3.20 11.07) = 7.178% kept HN ASP- 70 - HB2 PHE 51 14.59 +/- 1.52 1.770% * 0.4359% (0.92 0.02 0.02) = 0.013% HN ASP- 90 - HB2 PHE 51 18.25 +/- 1.86 1.008% * 0.4477% (0.94 0.02 0.02) = 0.008% HN THR 111 - HB2 PHE 51 45.28 +/-14.16 0.397% * 0.2025% (0.43 0.02 0.02) = 0.001% Distance limit 4.72 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 = 4.24, residual support = 52.1: HN ARG+ 78 - HB2 PHE 51 3.71 +/- 1.37 96.447% * 99.8688% (0.95 4.24 52.15) = 99.995% kept HN THR 62 - HB2 PHE 51 14.25 +/- 1.48 3.553% * 0.1312% (0.26 0.02 0.02) = 0.005% Distance limit 5.01 A violated in 0 structures by 0.19 A, kept. Peak 2157 (9.77, 2.94, 43.16 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 7.11, residual support = 157.9: O HN PHE 51 - HB2 PHE 51 2.68 +/- 0.67 100.000% *100.0000% (0.73 10.0 7.11 157.91) = 100.000% kept Distance limit 4.34 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 = 5.13, residual support = 157.9: O T QD PHE 51 - HB3 PHE 51 2.43 +/- 0.16 98.901% * 99.8524% (0.60 10.0 10.00 5.13 157.91) = 99.998% kept QD TYR 5 - HB3 PHE 51 11.23 +/- 0.75 1.099% * 0.1476% (0.88 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.86 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 = 0.674, support = 4.93, residual support = 40.7: HN ASP- 52 - HB3 PHE 51 3.76 +/- 0.34 60.930% * 87.5262% (0.71 5.10 43.03) = 92.727% kept HN ASP- 55 - HB3 PHE 51 4.72 +/- 0.98 36.814% * 11.3381% (0.17 2.74 11.07) = 7.258% kept HN ASP- 70 - HB3 PHE 51 15.12 +/- 1.61 1.135% * 0.4558% (0.95 0.02 0.02) = 0.009% HN ASP- 90 - HB3 PHE 51 18.70 +/- 1.79 0.611% * 0.4681% (0.97 0.02 0.02) = 0.005% HN THR 111 - HB3 PHE 51 45.72 +/-14.45 0.510% * 0.2117% (0.44 0.02 0.02) = 0.002% Distance limit 4.05 A violated in 0 structures by 0.01 A, kept. Peak 2160 (9.78, 2.71, 43.16 ppm): 1 chemical-shift based assignment, quality = 0.948, support = 6.98, residual support = 157.9: O HN PHE 51 - HB3 PHE 51 3.20 +/- 0.42 100.000% *100.0000% (0.95 10.0 6.98 157.91) = 100.000% kept Distance limit 4.51 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 = 0.358, support = 3.06, residual support = 16.2: O HN GLY 53 - HA2 GLY 53 2.56 +/- 0.24 49.223% * 93.1915% (0.38 10.0 2.91 15.44) = 93.655% kept O HN GLY 40 - HA2 GLY 40 2.58 +/- 0.23 48.143% * 6.4522% (0.03 10.0 5.36 27.44) = 6.342% kept HN VAL 97 - HA2 GLY 40 19.71 +/- 7.56 2.108% * 0.0473% (0.19 1.0 0.02 0.02) = 0.002% HN VAL 97 - HA2 GLY 53 25.90 +/- 6.51 0.226% * 0.1756% (0.72 1.0 0.02 0.02) = 0.001% HN LYS+ 118 - HA2 GLY 53 66.02 +/-19.98 0.185% * 0.0665% (0.27 1.0 0.02 0.02) = 0.000% HN GLY 53 - HA2 GLY 40 27.31 +/- 1.14 0.042% * 0.0251% (0.10 1.0 0.02 0.02) = 0.000% HN GLY 40 - HA2 GLY 53 26.97 +/- 1.13 0.044% * 0.0240% (0.10 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA2 GLY 40 59.01 +/-15.57 0.029% * 0.0179% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.307, support = 3.42, residual support = 29.6: HN ASP- 55 - HA2 GLY 53 4.66 +/- 0.22 28.472% * 64.5220% (0.41 3.08 17.32) = 65.965% kept HN VAL 39 - HA2 GLY 40 4.59 +/- 0.21 29.876% * 21.7893% (0.08 5.32 76.93) = 23.375% kept HN GLN 56 - HA2 GLY 53 4.98 +/- 0.63 25.370% * 11.3415% (0.16 1.38 1.90) = 10.332% kept HN MET 102 - HA2 GLY 53 30.03 +/- 9.69 9.137% * 0.7253% (0.71 0.02 0.02) = 0.238% kept HN SER 103 - HA2 GLY 53 31.81 +/-10.15 3.728% * 0.5083% (0.50 0.02 0.02) = 0.068% HN LEU 28 - HA2 GLY 53 17.78 +/- 2.90 0.831% * 0.2524% (0.25 0.02 0.02) = 0.008% HN MET 102 - HA2 GLY 40 21.71 +/- 7.93 1.041% * 0.1952% (0.19 0.02 0.02) = 0.007% HN SER 103 - HA2 GLY 40 23.32 +/- 7.53 0.669% * 0.1368% (0.13 0.02 0.02) = 0.003% HN VAL 39 - HA2 GLY 53 25.22 +/- 1.39 0.186% * 0.3042% (0.30 0.02 0.02) = 0.002% HN LEU 28 - HA2 GLY 40 19.38 +/- 0.91 0.399% * 0.0679% (0.07 0.02 0.02) = 0.001% HN ASP- 55 - HA2 GLY 40 27.96 +/- 1.60 0.139% * 0.1128% (0.11 0.02 0.02) = 0.001% HN GLN 56 - HA2 GLY 40 27.06 +/- 1.31 0.152% * 0.0443% (0.04 0.02 0.02) = 0.000% Distance limit 4.26 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 2.54 +/- 0.30 99.343% * 99.8740% (0.59 10.0 2.91 15.44) = 99.999% kept HN VAL 97 - HA1 GLY 53 25.32 +/- 6.93 0.475% * 0.1042% (0.61 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA1 GLY 53 66.10 +/-19.53 0.183% * 0.0218% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.47 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 = 42.3: O HA ASP- 54 - HB3 ASP- 54 2.80 +/- 0.15 98.333% * 99.6887% (0.17 10.0 2.63 42.31) = 99.998% kept HA ILE 79 - HB3 ASP- 54 13.76 +/- 0.87 0.921% * 0.1078% (0.19 1.0 0.02 0.02) = 0.001% HA THR 10 - HB3 ASP- 54 18.94 +/- 1.22 0.344% * 0.0937% (0.16 1.0 0.02 0.02) = 0.000% HA ASN 12 - HB3 ASP- 54 22.27 +/- 2.68 0.243% * 0.0444% (0.08 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HB3 ASP- 54 24.48 +/- 1.40 0.159% * 0.0655% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.49 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 = 42.3: O HA ASP- 54 - HB2 ASP- 54 2.88 +/- 0.21 98.153% * 99.6008% (0.15 10.0 2.31 42.31) = 99.998% kept HA ILE 79 - HB2 ASP- 54 13.80 +/- 0.76 0.970% * 0.1230% (0.18 1.0 0.02 0.02) = 0.001% HA THR 10 - HB2 ASP- 54 18.66 +/- 1.54 0.407% * 0.1359% (0.20 1.0 0.02 0.02) = 0.001% HA ASN 12 - HB2 ASP- 54 21.83 +/- 2.91 0.288% * 0.0887% (0.13 1.0 0.02 0.02) = 0.000% HA ASP- 83 - HB2 ASP- 54 24.24 +/- 1.50 0.181% * 0.0515% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.58 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 = 3.9, residual support = 42.3: O HN ASP- 54 - HB2 ASP- 54 3.76 +/- 0.23 77.707% * 99.6457% (0.18 10.0 3.90 42.31) = 99.987% kept HN VAL 114 - HB2 ASP- 54 55.77 +/-19.71 17.058% * 0.0457% (0.08 1.0 0.02 0.02) = 0.010% HN LEU 71 - HB2 ASP- 54 16.53 +/- 4.15 2.127% * 0.0417% (0.08 1.0 0.02 0.02) = 0.001% HN THR 106 - HB2 ASP- 54 37.97 +/-13.44 1.968% * 0.0220% (0.04 1.0 0.02 0.02) = 0.001% HN ASP- 30 - HB2 ASP- 54 24.13 +/- 2.36 0.335% * 0.1101% (0.20 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 ASP- 54 23.67 +/- 4.14 0.501% * 0.0719% (0.13 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB2 ASP- 54 24.16 +/- 1.24 0.305% * 0.0629% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.19 A, kept. Peak 2171 (8.07, 2.45, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.166, support = 4.52, residual support = 42.3: O HN ASP- 54 - HB3 ASP- 54 3.31 +/- 0.18 79.089% * 99.6457% (0.17 10.0 4.52 42.31) = 99.988% kept HN VAL 114 - HB3 ASP- 54 56.04 +/-19.95 17.338% * 0.0457% (0.08 1.0 0.02 0.02) = 0.010% HN LEU 71 - HB3 ASP- 54 15.95 +/- 4.09 1.874% * 0.0417% (0.07 1.0 0.02 0.02) = 0.001% HN ASP- 30 - HB3 ASP- 54 23.79 +/- 2.54 0.252% * 0.1101% (0.18 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 54 24.06 +/- 4.03 0.346% * 0.0719% (0.12 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 54 38.04 +/-13.80 0.884% * 0.0220% (0.04 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 54 24.10 +/- 1.37 0.217% * 0.0629% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.02 A, kept. Peak 2172 (8.25, 2.45, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.165, support = 0.02, residual support = 0.0906: HN ASP- 52 - HB3 ASP- 54 6.38 +/- 0.76 77.727% * 25.8306% (0.17 0.02 0.10) = 85.597% kept HN ASP- 70 - HB3 ASP- 54 17.27 +/- 3.70 5.460% * 22.4062% (0.15 0.02 0.02) = 5.216% kept HN THR 111 - HB3 ASP- 54 48.60 +/-17.76 6.316% * 19.2210% (0.13 0.02 0.02) = 5.176% kept HN ASP- 93 - HB3 ASP- 54 25.85 +/- 6.96 8.822% * 5.5376% (0.04 0.02 0.02) = 2.083% kept HN ASP- 90 - HB3 ASP- 54 24.50 +/- 3.08 1.675% * 27.0045% (0.18 0.02 0.02) = 1.928% kept Distance limit 3.76 A violated in 19 structures by 2.60 A, eliminated. Peak unassigned. Peak 2173 (2.39, 2.96, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 2.21, residual support = 29.1: O T HB3 ASP- 55 - HB2 ASP- 55 1.75 +/- 0.00 100.000% *100.0000% (0.93 10.0 10.00 2.21 29.15) = 100.000% kept Distance limit 2.51 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 = 2.21, residual support = 29.1: O T HB2 ASP- 55 - HB3 ASP- 55 1.75 +/- 0.00 97.005% * 98.7225% (0.93 10.0 10.00 2.21 29.15) = 99.997% kept HB2 PHE 51 - HB3 ASP- 55 7.09 +/- 1.27 2.215% * 0.0761% (0.71 1.0 1.00 0.02 11.07) = 0.002% T HG2 MET 26 - HB3 ASP- 55 22.73 +/- 2.37 0.053% * 0.9422% (0.88 1.0 10.00 0.02 0.02) = 0.001% HE3 LYS+ 58 - HB3 ASP- 55 11.68 +/- 1.97 0.469% * 0.0524% (0.49 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HB3 ASP- 55 40.47 +/-14.07 0.091% * 0.0798% (0.75 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 91 - HB3 ASP- 55 22.36 +/- 4.22 0.089% * 0.0524% (0.49 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 55 26.93 +/- 2.10 0.029% * 0.0524% (0.49 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 32 - HB3 ASP- 55 23.61 +/- 2.89 0.050% * 0.0222% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.59 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 = 0.741, support = 0.02, residual support = 0.02: HN ASP- 52 - HB3 ASP- 55 6.84 +/- 0.68 80.723% * 24.6383% (0.75 0.02 0.02) = 82.971% kept HN THR 111 - HB3 ASP- 55 48.33 +/-16.85 11.987% * 16.1885% (0.49 0.02 0.02) = 8.095% kept HN ASP- 70 - HB3 ASP- 55 19.12 +/- 2.60 4.300% * 28.4038% (0.86 0.02 0.02) = 5.095% kept HN ASP- 90 - HB3 ASP- 55 22.88 +/- 2.80 2.990% * 30.7695% (0.94 0.02 0.02) = 3.839% kept Distance limit 3.96 A violated in 20 structures by 2.84 A, eliminated. Peak unassigned. Peak 2176 (8.26, 4.32, 56.10 ppm): 18 chemical-shift based assignments, quality = 0.446, support = 4.18, residual support = 28.6: O HN ASP- 55 - HA ASP- 55 2.30 +/- 0.17 77.906% * 83.7185% (0.45 10.0 4.22 29.15) = 97.767% kept HN ASP- 52 - HA ASP- 55 4.70 +/- 0.74 10.818% * 8.7287% (0.37 1.0 2.49 0.02) = 1.415% kept HN ASP- 70 - HA LYS+ 66 5.64 +/- 0.92 7.935% * 6.8536% (0.36 1.0 2.03 12.24) = 0.815% kept HN ASP- 70 - HA ASP- 55 17.08 +/- 2.28 0.227% * 0.1766% (0.94 1.0 0.02 0.02) = 0.001% HN ASP- 70 - HA ASN 29 12.50 +/- 0.72 0.519% * 0.0413% (0.22 1.0 0.02 0.02) = 0.000% HN SER 103 - HA ASP- 55 30.86 +/- 9.70 0.314% * 0.0637% (0.34 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 55 21.22 +/- 2.38 0.132% * 0.1427% (0.76 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA ASN 29 18.19 +/- 3.50 0.492% * 0.0333% (0.18 1.0 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 55 47.24 +/-15.81 0.352% * 0.0327% (0.17 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA LYS+ 66 16.81 +/- 3.64 0.333% * 0.0268% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HA LYS+ 66 20.05 +/- 3.96 0.181% * 0.0320% (0.17 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA LYS+ 66 24.59 +/- 2.35 0.093% * 0.0546% (0.29 1.0 0.02 0.02) = 0.000% HN SER 103 - HA ASN 29 24.01 +/- 6.25 0.200% * 0.0149% (0.08 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA ASN 29 18.42 +/- 1.56 0.178% * 0.0164% (0.09 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HA ASN 29 21.62 +/- 1.75 0.108% * 0.0196% (0.10 1.0 0.02 0.02) = 0.000% HN SER 103 - HA LYS+ 66 28.30 +/- 6.31 0.075% * 0.0244% (0.13 1.0 0.02 0.02) = 0.000% HN THR 111 - HA LYS+ 66 43.74 +/-13.07 0.069% * 0.0125% (0.07 1.0 0.02 0.02) = 0.000% HN THR 111 - HA ASN 29 41.39 +/-10.92 0.068% * 0.0076% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.814, support = 0.02, residual support = 0.02: HN HIS 80 - HA ASP- 55 10.48 +/- 1.33 26.005% * 21.7325% (1.00 0.02 0.02) = 40.838% kept HN GLY 76 - HA ASP- 55 12.11 +/- 1.42 16.848% * 19.5338% (0.90 0.02 0.02) = 23.782% kept HN ASP- 6 - HA ASP- 55 14.76 +/- 1.44 8.975% * 20.6038% (0.94 0.02 0.02) = 13.362% kept HN HIS 80 - HA LYS+ 66 15.60 +/- 2.24 10.669% * 8.3164% (0.38 0.02 0.02) = 6.411% kept HN HIS 80 - HA ASN 29 12.55 +/- 1.87 16.090% * 5.0771% (0.23 0.02 0.02) = 5.903% kept HN ASP- 6 - HA LYS+ 66 17.33 +/- 0.65 5.783% * 7.8845% (0.36 0.02 0.02) = 3.295% kept HN GLY 76 - HA LYS+ 66 17.79 +/- 0.97 5.509% * 7.4750% (0.34 0.02 0.02) = 2.976% kept HN ASP- 6 - HA ASN 29 17.65 +/- 1.47 5.363% * 4.8135% (0.22 0.02 0.02) = 1.865% kept HN GLY 76 - HA ASN 29 18.40 +/- 1.61 4.759% * 4.5635% (0.21 0.02 0.02) = 1.569% kept Distance limit 3.23 A violated in 20 structures by 5.74 A, eliminated. Peak unassigned. Peak 2178 (8.26, 2.96, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.419, support = 3.91, residual support = 29.0: O HN ASP- 55 - HB2 ASP- 55 3.79 +/- 0.10 79.316% * 97.6049% (0.42 10.0 3.93 29.15) = 99.633% kept HN ASP- 52 - HB2 ASP- 55 6.83 +/- 0.60 14.682% * 1.9104% (0.35 1.0 0.47 0.02) = 0.361% kept HN ASP- 70 - HB2 ASP- 55 19.36 +/- 2.60 0.707% * 0.2059% (0.88 1.0 0.02 0.02) = 0.002% HN THR 111 - HB2 ASP- 55 47.86 +/-16.61 3.453% * 0.0381% (0.16 1.0 0.02 0.02) = 0.002% HN SER 103 - HB2 ASP- 55 31.97 +/-10.05 1.309% * 0.0743% (0.32 1.0 0.02 0.02) = 0.001% HN ASP- 90 - HB2 ASP- 55 21.89 +/- 3.03 0.532% * 0.1664% (0.71 1.0 0.02 0.02) = 0.001% Distance limit 3.65 A violated in 0 structures by 0.13 A, kept. Peak 2179 (2.06, 4.40, 54.49 ppm): 8 chemical-shift based assignments, quality = 0.757, support = 6.44, residual support = 232.8: O T HB2 GLN 56 - HA GLN 56 2.40 +/- 0.12 65.900% * 81.2664% (0.82 10.0 10.00 6.29 232.83) = 90.183% kept O T HG3 GLN 56 - HA GLN 56 3.28 +/- 0.49 31.581% * 18.4582% (0.19 10.0 10.00 7.83 232.83) = 9.816% kept HG3 GLN 49 - HA GLN 56 8.81 +/- 1.48 1.785% * 0.0207% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB2 LEU 31 - HA GLN 56 18.36 +/- 1.07 0.151% * 0.0822% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB VAL 43 - HA GLN 56 20.30 +/- 2.04 0.121% * 0.0664% (0.67 1.0 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA GLN 56 21.81 +/- 2.19 0.096% * 0.0822% (0.83 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 28 - HA GLN 56 17.44 +/- 1.98 0.197% * 0.0128% (0.13 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HA GLN 56 22.46 +/- 4.56 0.169% * 0.0112% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.724, support = 7.12, residual support = 232.8: O T HB3 GLN 56 - HA GLN 56 2.84 +/- 0.24 92.707% * 98.5665% (0.72 10.0 10.00 7.12 232.83) = 99.993% kept QB GLU- 94 - HA GLN 56 19.24 +/- 6.03 2.820% * 0.1126% (0.83 1.0 1.00 0.02 0.02) = 0.003% T HB3 LYS+ 33 - HA GLN 56 22.88 +/- 1.14 0.192% * 1.0191% (0.75 1.0 10.00 0.02 0.02) = 0.002% HB2 LYS+ 66 - HA GLN 56 18.59 +/- 4.04 0.486% * 0.1134% (0.83 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 89 - HA GLN 56 14.92 +/- 3.55 1.067% * 0.0225% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLN 56 13.73 +/- 2.95 1.169% * 0.0199% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HA GLN 56 18.33 +/- 2.89 0.453% * 0.0467% (0.34 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - HA GLN 56 25.14 +/- 7.52 0.601% * 0.0351% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HA GLN 56 20.25 +/- 1.24 0.270% * 0.0467% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HA GLN 56 21.80 +/- 2.29 0.234% * 0.0175% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 6.68, residual support = 219.3: O HN GLN 56 - HA GLN 56 2.89 +/- 0.04 80.168% * 77.3681% (0.31 10.0 6.74 232.83) = 93.787% kept HN ASP- 55 - HA GLN 56 4.76 +/- 0.29 18.589% * 22.0938% (0.31 1.0 5.71 15.57) = 6.210% kept HN MET 102 - HA GLN 56 27.94 +/- 8.45 0.387% * 0.2043% (0.83 1.0 0.02 0.02) = 0.001% HN LEU 28 - HA GLN 56 18.56 +/- 1.68 0.332% * 0.1085% (0.44 1.0 0.02 0.02) = 0.001% HN SER 103 - HA GLN 56 29.61 +/- 9.11 0.350% * 0.1003% (0.41 1.0 0.02 0.02) = 0.001% HN VAL 39 - HA GLN 56 22.77 +/- 1.81 0.174% * 0.1250% (0.51 1.0 0.02 0.02) = 0.000% Distance limit 3.63 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 = 8.8, residual support = 83.4: O HN LEU 57 - HA GLN 56 2.59 +/- 0.26 96.484% * 99.7212% (0.67 10.0 8.80 83.42) = 99.998% kept HN LEU 61 - HA GLN 56 13.13 +/- 0.56 0.797% * 0.0606% (0.41 1.0 0.02 0.02) = 0.001% HN GLU- 19 - HA GLN 56 17.58 +/- 2.23 0.400% * 0.1178% (0.79 1.0 0.02 0.02) = 0.000% HN GLU- 94 - HA GLN 56 21.28 +/- 6.23 1.507% * 0.0169% (0.11 1.0 0.02 0.02) = 0.000% HN VAL 82 - HA GLN 56 14.14 +/- 1.47 0.716% * 0.0277% (0.19 1.0 0.02 0.02) = 0.000% HN MET 1 - HA GLN 56 27.13 +/- 2.04 0.095% * 0.0558% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 2.99 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 = 5.05, residual support = 218.3: O HN GLN 56 - HB2 GLN 56 3.76 +/- 0.21 73.936% * 81.1845% (0.34 10.0 5.08 232.83) = 93.313% kept HN ASP- 55 - HB2 GLN 56 5.60 +/- 0.49 23.550% * 18.2508% (0.34 1.0 4.50 15.57) = 6.682% kept HN MET 102 - HB2 GLN 56 28.38 +/- 8.58 0.761% * 0.2144% (0.91 1.0 0.02 0.02) = 0.003% HN LEU 28 - HB2 GLN 56 18.93 +/- 2.26 0.742% * 0.1138% (0.48 1.0 0.02 0.02) = 0.001% HN SER 103 - HB2 GLN 56 30.06 +/- 9.18 0.713% * 0.1053% (0.45 1.0 0.02 0.02) = 0.001% HN VAL 39 - HB2 GLN 56 24.17 +/- 1.59 0.298% * 0.1312% (0.56 1.0 0.02 0.02) = 0.001% Distance limit 3.65 A violated in 0 structures by 0.12 A, kept. Peak 2184 (8.59, 2.06, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 6.93, residual support = 83.4: HN LEU 57 - HB2 GLN 56 2.78 +/- 0.71 92.425% * 99.1994% (0.73 6.93 83.42) = 99.992% kept HN GLU- 94 - HB2 GLN 56 21.62 +/- 6.84 5.016% * 0.0484% (0.12 0.02 0.02) = 0.003% HN LEU 61 - HB2 GLN 56 13.51 +/- 0.90 1.091% * 0.1740% (0.45 0.02 0.02) = 0.002% HN GLU- 19 - HB2 GLN 56 19.47 +/- 2.12 0.494% * 0.3382% (0.87 0.02 0.02) = 0.002% HN VAL 82 - HB2 GLN 56 15.17 +/- 1.64 0.825% * 0.0796% (0.20 0.02 0.02) = 0.001% HN MET 1 - HB2 GLN 56 27.62 +/- 2.58 0.149% * 0.1603% (0.41 0.02 0.02) = 0.000% Distance limit 4.31 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 = 0.658, support = 6.2, residual support = 230.2: O HN GLN 56 - HB3 GLN 56 2.96 +/- 0.47 74.079% * 95.3145% (0.66 10.0 6.22 232.83) = 98.773% kept HN ASP- 55 - HB3 GLN 56 4.62 +/- 0.52 20.694% * 4.2260% (0.12 1.0 4.76 15.57) = 1.223% kept HN ASP- 112 - HB3 GLN 56 49.42 +/-16.41 2.767% * 0.0327% (0.23 1.0 0.02 0.02) = 0.001% HN MET 102 - HB3 GLN 56 28.82 +/- 8.84 0.550% * 0.1003% (0.70 1.0 0.02 0.02) = 0.001% HN LEU 28 - HB3 GLN 56 18.79 +/- 2.11 0.393% * 0.1139% (0.79 1.0 0.02 0.02) = 0.001% HN VAL 39 - HB3 GLN 56 24.47 +/- 1.66 0.170% * 0.1212% (0.85 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HB3 GLN 56 28.89 +/- 7.95 0.466% * 0.0327% (0.23 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HB3 GLN 56 19.20 +/- 2.12 0.438% * 0.0327% (0.23 1.0 0.02 0.02) = 0.000% HN SER 103 - HB3 GLN 56 30.54 +/- 9.45 0.443% * 0.0260% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.69 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 = 7.44, residual support = 83.4: HN LEU 57 - HB3 GLN 56 3.48 +/- 0.84 93.303% * 99.2538% (0.73 7.44 83.42) = 99.991% kept HN LEU 61 - HB3 GLN 56 13.79 +/- 0.79 1.961% * 0.1622% (0.45 0.02 0.02) = 0.003% HN GLU- 19 - HB3 GLN 56 19.37 +/- 2.06 0.901% * 0.3153% (0.87 0.02 0.02) = 0.003% HN GLU- 94 - HB3 GLN 56 22.14 +/- 7.03 2.198% * 0.0451% (0.12 0.02 0.02) = 0.001% HN VAL 82 - HB3 GLN 56 15.77 +/- 1.59 1.314% * 0.0742% (0.20 0.02 0.02) = 0.001% HN MET 1 - HB3 GLN 56 26.89 +/- 2.30 0.322% * 0.1494% (0.41 0.02 0.02) = 0.001% Distance limit 4.05 A violated in 0 structures by 0.11 A, kept. Peak 2187 (6.87, 2.31, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 4.7, residual support = 232.3: O HE22 GLN 56 - HG2 GLN 56 3.93 +/- 0.18 80.264% * 98.4924% (0.89 10.0 4.70 232.83) = 99.771% kept HN GLY 59 - HG2 GLN 56 8.40 +/- 1.49 12.069% * 1.4918% (0.16 1.0 1.67 0.12) = 0.227% kept QE TYR 77 - HG2 GLN 56 9.34 +/- 1.47 7.667% * 0.0157% (0.14 1.0 0.02 0.02) = 0.002% Distance limit 4.29 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 = 6.02, residual support = 232.8: O HE21 GLN 56 - HG2 GLN 56 3.13 +/- 0.36 97.381% * 99.8416% (0.74 10.0 6.02 232.83) = 99.998% kept HN ASP- 75 - HG2 GLN 56 15.10 +/- 1.64 1.002% * 0.0807% (0.60 1.0 0.02 0.02) = 0.001% HN TYR 77 - HG2 GLN 56 13.66 +/- 1.24 1.295% * 0.0559% (0.41 1.0 0.02 0.02) = 0.001% HN LYS+ 21 - HG2 GLN 56 21.99 +/- 1.37 0.322% * 0.0218% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.83 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 = 6.22, residual support = 173.8: HN GLN 56 - HG2 GLN 56 3.65 +/- 0.46 67.142% * 54.1852% (0.35 6.54 232.83) = 72.840% kept HN ASP- 55 - HG2 GLN 56 4.98 +/- 0.99 30.357% * 44.6618% (0.35 5.39 15.57) = 27.145% kept HN MET 102 - HG2 GLN 56 29.10 +/- 8.53 0.804% * 0.4378% (0.92 0.02 0.02) = 0.007% HN LEU 28 - HG2 GLN 56 19.23 +/- 2.77 0.734% * 0.2324% (0.49 0.02 0.02) = 0.003% HN SER 103 - HG2 GLN 56 30.76 +/- 9.09 0.719% * 0.2150% (0.45 0.02 0.02) = 0.003% HN VAL 39 - HG2 GLN 56 25.05 +/- 1.57 0.244% * 0.2679% (0.56 0.02 0.02) = 0.001% Distance limit 3.61 A violated in 0 structures by 0.14 A, kept. Peak 2190 (8.59, 2.31, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.415, support = 8.02, residual support = 83.4: HN LEU 57 - HG2 GLN 56 4.18 +/- 0.71 84.794% * 99.0561% (0.41 8.02 83.42) = 99.963% kept HN GLU- 94 - HG2 GLN 56 22.26 +/- 7.43 11.543% * 0.2068% (0.35 0.02 0.02) = 0.028% HN GLU- 19 - HG2 GLN 56 20.13 +/- 2.02 0.871% * 0.5317% (0.89 0.02 0.02) = 0.006% HN LEU 61 - HG2 GLN 56 14.18 +/- 1.46 2.434% * 0.1090% (0.18 0.02 0.02) = 0.003% HN MET 1 - HG2 GLN 56 27.37 +/- 2.82 0.359% * 0.0965% (0.16 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.14 A, kept. Peak 2191 (7.58, 2.09, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 5.88, residual support = 232.8: O HE21 GLN 56 - HG3 GLN 56 2.82 +/- 0.57 97.496% * 99.8416% (0.74 10.0 5.88 232.83) = 99.998% kept HN ASP- 75 - HG3 GLN 56 14.57 +/- 1.73 0.917% * 0.0807% (0.60 1.0 0.02 0.02) = 0.001% HN TYR 77 - HG3 GLN 56 13.11 +/- 1.26 1.310% * 0.0559% (0.41 1.0 0.02 0.02) = 0.001% HN LYS+ 21 - HG3 GLN 56 21.52 +/- 1.40 0.277% * 0.0218% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.891, support = 4.33, residual support = 232.3: O HE22 GLN 56 - HG3 GLN 56 3.78 +/- 0.28 79.582% * 98.4924% (0.89 10.0 4.34 232.83) = 99.762% kept HN GLY 59 - HG3 GLN 56 8.01 +/- 1.37 12.430% * 1.4918% (0.16 1.0 1.67 0.12) = 0.236% kept QE TYR 77 - HG3 GLN 56 8.84 +/- 1.37 7.987% * 0.0157% (0.14 1.0 0.02 0.02) = 0.002% Distance limit 4.23 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 = 6.4, residual support = 180.5: HN GLN 56 - HG3 GLN 56 3.10 +/- 0.75 70.462% * 54.5673% (0.35 6.71 232.83) = 75.906% kept HN ASP- 55 - HG3 GLN 56 4.45 +/- 1.15 27.535% * 44.3008% (0.35 5.44 15.57) = 24.082% kept HN MET 102 - HG3 GLN 56 28.85 +/- 8.94 0.693% * 0.4298% (0.92 0.02 0.02) = 0.006% HN SER 103 - HG3 GLN 56 30.54 +/- 9.49 0.583% * 0.2111% (0.45 0.02 0.02) = 0.002% HN LEU 28 - HG3 GLN 56 18.96 +/- 2.57 0.508% * 0.2281% (0.49 0.02 0.02) = 0.002% HN VAL 39 - HG3 GLN 56 24.69 +/- 1.60 0.219% * 0.2630% (0.56 0.02 0.02) = 0.001% Distance limit 3.54 A violated in 0 structures by 0.15 A, kept. Peak 2194 (8.59, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.741, support = 7.86, residual support = 83.4: HN LEU 57 - HG3 GLN 56 3.94 +/- 0.79 80.893% * 99.2939% (0.74 7.86 83.42) = 99.984% kept HN GLU- 94 - HG3 GLN 56 22.05 +/- 7.71 14.525% * 0.0427% (0.13 0.02 0.02) = 0.008% HN LEU 61 - HG3 GLN 56 13.94 +/- 1.36 2.035% * 0.1535% (0.45 0.02 0.02) = 0.004% HN GLU- 19 - HG3 GLN 56 19.68 +/- 1.79 0.783% * 0.2983% (0.87 0.02 0.02) = 0.003% HN VAL 82 - HG3 GLN 56 16.00 +/- 1.39 1.417% * 0.0702% (0.21 0.02 0.02) = 0.001% HN MET 1 - HG3 GLN 56 26.98 +/- 3.00 0.347% * 0.1414% (0.41 0.02 0.02) = 0.001% Distance limit 4.39 A violated in 0 structures by 0.10 A, kept. Peak 2195 (6.72, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.672, support = 10.4, residual support = 151.2: T QD PHE 51 - HA LEU 57 2.29 +/- 0.38 99.215% * 99.9036% (0.67 10.00 10.45 151.15) = 99.999% kept QD TYR 5 - HA LEU 57 12.08 +/- 0.78 0.785% * 0.0964% (0.65 1.00 0.02 0.02) = 0.001% Distance limit 4.43 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 = 7.51, residual support = 151.7: HN GLY 59 - HA LEU 57 3.76 +/- 0.25 98.516% * 99.8906% (0.69 7.51 151.68) = 99.998% kept HD22 ASN 88 - HA LEU 57 16.66 +/- 2.63 1.484% * 0.1094% (0.28 0.02 0.02) = 0.002% Distance limit 4.18 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 = 0.307, support = 8.5, residual support = 323.2: O HN LEU 57 - HA LEU 57 2.80 +/- 0.06 94.969% * 98.0340% (0.31 10.0 8.51 323.33) = 99.946% kept HN LEU 61 - HA LEU 57 9.00 +/- 0.49 2.952% * 1.6346% (0.14 1.0 0.76 0.30) = 0.052% HN GLU- 19 - HA LEU 57 16.19 +/- 1.67 0.563% * 0.2110% (0.66 1.0 0.02 0.02) = 0.001% HN GLU- 94 - HA LEU 57 18.61 +/- 5.72 1.360% * 0.0821% (0.26 1.0 0.02 0.02) = 0.001% HN MET 1 - HA LEU 57 24.15 +/- 1.82 0.157% * 0.0383% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 3.92 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 = 10.1, residual support = 191.2: O HN LYS+ 58 - HA LEU 57 2.19 +/- 0.02 99.231% * 99.9279% (0.62 10.0 10.10 191.22) = 99.999% kept HN THR 10 - HA LEU 57 11.73 +/- 1.54 0.769% * 0.0721% (0.44 1.0 0.02 0.02) = 0.001% Distance limit 3.23 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 = 0.545, support = 8.04, residual support = 155.3: T HA LYS+ 58 - HB2 LEU 57 5.71 +/- 0.34 28.949% * 65.6234% (0.58 10.00 8.79 191.22) = 61.801% kept HA GLN 56 - HB2 LEU 57 4.78 +/- 0.25 48.058% * 19.5022% (0.49 1.00 7.12 83.42) = 30.490% kept HA1 GLY 59 - HB2 LEU 57 6.99 +/- 0.51 16.271% * 14.5408% (0.46 1.00 5.68 151.68) = 7.697% kept HA ASP- 70 - HB2 LEU 57 15.01 +/- 2.07 1.791% * 0.0902% (0.80 1.00 0.02 0.02) = 0.005% HA ARG+ 110 - HB2 LEU 57 42.65 +/-13.42 1.277% * 0.0784% (0.70 1.00 0.02 0.02) = 0.003% HA ASP- 30 - HB2 LEU 57 19.79 +/- 1.32 0.704% * 0.0902% (0.80 1.00 0.02 0.02) = 0.002% HA VAL 4 - HB2 LEU 57 19.51 +/- 1.21 0.738% * 0.0339% (0.30 1.00 0.02 0.02) = 0.001% HA SER 113 - HB2 LEU 57 50.60 +/-14.81 1.483% * 0.0158% (0.14 1.00 0.02 0.02) = 0.001% HB THR 42 - HB2 LEU 57 20.09 +/- 1.93 0.728% * 0.0251% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.16 A, kept. Peak 2200 (8.59, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.644, support = 8.93, residual support = 323.1: O HN LEU 57 - HB2 LEU 57 2.46 +/- 0.21 94.315% * 96.7706% (0.64 10.0 8.93 323.33) = 99.931% kept HN LEU 61 - HB2 LEU 57 9.27 +/- 0.69 2.036% * 3.0177% (0.39 1.0 1.03 0.30) = 0.067% HN VAL 82 - HB2 LEU 57 10.79 +/- 1.49 1.914% * 0.0269% (0.18 1.0 0.02 0.02) = 0.001% HN GLU- 19 - HB2 LEU 57 17.72 +/- 1.99 0.325% * 0.1143% (0.76 1.0 0.02 0.02) = 0.000% HN GLU- 94 - HB2 LEU 57 18.16 +/- 5.88 1.318% * 0.0164% (0.11 1.0 0.02 0.02) = 0.000% HN MET 1 - HB2 LEU 57 26.11 +/- 1.93 0.091% * 0.0542% (0.36 1.0 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.614, support = 4.56, residual support = 149.4: T QE PHE 51 - HB2 LEU 57 2.75 +/- 0.67 78.565% * 95.9329% (0.61 10.00 4.60 151.15) = 98.857% kept HD2 HIS 80 - HB2 LEU 57 6.98 +/- 2.17 21.435% * 4.0671% (0.55 1.00 0.94 0.13) = 1.143% kept Distance limit 4.67 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 = 9.62, residual support = 191.2: HN LYS+ 58 - HB2 LEU 57 4.33 +/- 0.19 95.285% * 99.8503% (0.72 9.62 191.22) = 99.993% kept HN THR 10 - HB2 LEU 57 12.49 +/- 1.63 4.715% * 0.1497% (0.52 0.02 0.02) = 0.007% Distance limit 4.79 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 = 0.736, support = 6.91, residual support = 121.8: HA GLN 56 - HB3 LEU 57 4.83 +/- 0.30 43.782% * 41.5711% (0.87 1.00 6.27 83.42) = 58.413% kept HA LYS+ 58 - HB3 LEU 57 5.54 +/- 0.44 30.161% * 26.2044% (0.35 1.00 9.72 191.22) = 25.365% kept HA1 GLY 59 - HB3 LEU 57 6.80 +/- 0.52 16.338% * 30.8614% (0.85 1.00 4.79 151.68) = 16.182% kept T HB THR 42 - HB3 LEU 57 20.14 +/- 2.06 0.678% * 0.8709% (0.57 10.00 0.02 0.02) = 0.019% HA ASP- 70 - HB3 LEU 57 14.86 +/- 2.12 1.724% * 0.1246% (0.82 1.00 0.02 0.02) = 0.007% HA SER 113 - HB3 LEU 57 50.25 +/-14.95 1.876% * 0.0644% (0.42 1.00 0.02 0.02) = 0.004% HA TYR 107 - HB3 LEU 57 35.56 +/-11.90 2.313% * 0.0443% (0.29 1.00 0.02 0.02) = 0.003% HA ARG+ 110 - HB3 LEU 57 42.36 +/-13.33 1.089% * 0.0755% (0.50 1.00 0.02 0.02) = 0.003% HA ASP- 30 - HB3 LEU 57 19.80 +/- 1.23 0.664% * 0.1150% (0.76 1.00 0.02 0.02) = 0.002% HA SER 103 - HB3 LEU 57 27.64 +/- 8.70 0.688% * 0.0490% (0.32 1.00 0.02 0.02) = 0.001% HA VAL 4 - HB3 LEU 57 19.52 +/- 1.06 0.688% * 0.0194% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.02 A, kept. Peak 2204 (6.90, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 7.73, residual support = 151.7: HN GLY 59 - HB3 LEU 57 4.79 +/- 0.36 96.255% * 99.8938% (0.94 7.73 151.68) = 99.996% kept HD22 ASN 88 - HB3 LEU 57 16.11 +/- 3.08 3.745% * 0.1062% (0.39 0.02 0.02) = 0.004% Distance limit 4.69 A violated in 0 structures by 0.20 A, kept. Peak 2205 (6.99, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.373, support = 5.58, residual support = 146.3: T QE PHE 51 - HB3 LEU 57 3.05 +/- 0.91 78.832% * 89.0324% (0.35 10.00 5.73 151.15) = 96.798% kept HD2 HIS 80 - HB3 LEU 57 7.19 +/- 2.39 21.168% * 10.9676% (0.93 1.00 0.94 0.13) = 3.202% kept Distance limit 4.37 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 = 0.943, support = 8.78, residual support = 323.1: O HN LEU 57 - HB3 LEU 57 2.49 +/- 0.25 95.586% * 96.8673% (0.94 10.0 8.78 323.33) = 99.918% kept HN LEU 61 - HB3 LEU 57 9.22 +/- 0.86 2.547% * 2.9382% (0.82 1.0 0.70 0.30) = 0.081% HN VAL 82 - HB3 LEU 57 10.95 +/- 1.39 1.448% * 0.0548% (0.53 1.0 0.02 0.02) = 0.001% HN GLU- 19 - HB3 LEU 57 17.90 +/- 2.05 0.322% * 0.0588% (0.57 1.0 0.02 0.02) = 0.000% HN MET 1 - HB3 LEU 57 26.05 +/- 1.92 0.098% * 0.0809% (0.79 1.0 0.02 0.02) = 0.000% Distance limit 3.51 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 = 9.76, residual support = 191.2: HN LYS+ 58 - HB3 LEU 57 4.31 +/- 0.14 95.172% * 99.8524% (0.85 9.76 191.22) = 99.993% kept HN THR 10 - HB3 LEU 57 12.73 +/- 2.12 4.828% * 0.1476% (0.61 0.02 0.02) = 0.007% Distance limit 4.68 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 = 5.92, residual support = 151.6: T HA2 GLY 59 - HG LEU 57 3.42 +/- 0.69 93.911% * 97.6434% (0.12 10.00 5.92 151.68) = 99.941% kept T HA2 GLY 59 - HG3 ARG+ 74 12.93 +/- 2.34 4.276% * 0.9743% (0.12 10.00 0.02 0.02) = 0.045% T HA VAL 43 - HG LEU 57 16.03 +/- 1.05 1.313% * 0.6919% (0.09 10.00 0.02 0.02) = 0.010% T HA VAL 43 - HG3 ARG+ 74 21.66 +/- 1.81 0.500% * 0.6904% (0.09 10.00 0.02 0.02) = 0.004% Distance limit 4.93 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 = 0.122, support = 8.6, residual support = 172.2: HA LYS+ 58 - HG LEU 57 4.93 +/- 0.72 27.714% * 58.2457% (0.17 1.00 10.19 191.22) = 61.131% kept T HA1 GLY 59 - HG LEU 57 4.76 +/- 0.72 30.599% * 29.0780% (0.04 10.00 5.99 151.68) = 33.696% kept HA GLN 56 - HG LEU 57 6.73 +/- 0.25 11.713% * 11.3776% (0.05 1.00 7.02 83.42) = 5.047% kept T HA1 GLY 59 - HG3 ARG+ 74 11.99 +/- 2.47 3.782% * 0.2901% (0.04 10.00 0.02 0.02) = 0.042% HA LYS+ 58 - HG3 ARG+ 74 10.05 +/- 1.87 5.746% * 0.1141% (0.17 1.00 0.02 0.02) = 0.025% HA ASP- 70 - HG3 ARG+ 74 9.54 +/- 1.81 6.847% * 0.0932% (0.14 1.00 0.02 0.02) = 0.024% HA VAL 4 - HG3 ARG+ 74 10.58 +/- 0.95 3.202% * 0.0845% (0.13 1.00 0.02 0.02) = 0.010% HA ASP- 70 - HG LEU 57 13.37 +/- 2.09 1.718% * 0.0934% (0.14 1.00 0.02 0.02) = 0.006% HB2 SER 67 - HG3 ARG+ 74 11.42 +/- 1.19 2.686% * 0.0359% (0.05 1.00 0.02 0.02) = 0.004% HA ARG+ 110 - HG LEU 57 42.04 +/-12.78 0.750% * 0.1164% (0.18 1.00 0.02 0.02) = 0.003% HA ASP- 30 - HG LEU 57 18.15 +/- 1.39 0.663% * 0.1012% (0.15 1.00 0.02 0.02) = 0.003% HA GLN 56 - HG3 ARG+ 74 13.02 +/- 1.83 2.071% * 0.0324% (0.05 1.00 0.02 0.02) = 0.003% HA ASP- 30 - HG3 ARG+ 74 19.06 +/- 1.25 0.540% * 0.1009% (0.15 1.00 0.02 0.02) = 0.002% HA VAL 4 - HG LEU 57 18.42 +/- 1.21 0.632% * 0.0847% (0.13 1.00 0.02 0.02) = 0.002% HA ARG+ 110 - HG3 ARG+ 74 45.18 +/-15.88 0.344% * 0.1161% (0.17 1.00 0.02 0.02) = 0.002% HB2 SER 67 - HG LEU 57 16.24 +/- 2.40 0.996% * 0.0360% (0.05 1.00 0.02 0.02) = 0.001% Distance limit 4.64 A violated in 0 structures by 0.12 A, kept. Peak 2210 (6.89, 0.95, 26.98 ppm): 6 chemical-shift based assignments, quality = 0.145, support = 10.2, residual support = 150.2: HN GLY 59 - HG LEU 57 2.97 +/- 0.70 83.503% * 83.7275% (0.15 10.30 151.68) = 97.860% kept HE22 GLN 56 - HG LEU 57 8.76 +/- 2.00 9.510% * 15.9903% (0.05 5.32 83.42) = 2.129% kept HN GLY 59 - HG3 ARG+ 74 11.05 +/- 2.14 3.938% * 0.1622% (0.15 0.02 0.02) = 0.009% HE22 GLN 56 - HG3 ARG+ 74 14.37 +/- 3.00 1.660% * 0.0599% (0.05 0.02 0.02) = 0.001% HD22 ASN 88 - HG LEU 57 15.83 +/- 2.67 1.165% * 0.0300% (0.03 0.02 0.02) = 0.000% HD22 ASN 88 - HG3 ARG+ 74 24.88 +/- 2.51 0.224% * 0.0300% (0.03 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 2211 (8.59, 0.95, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.139, support = 8.36, residual support = 314.3: HN LEU 57 - HG LEU 57 4.39 +/- 0.17 61.575% * 86.8772% (0.14 8.56 323.33) = 97.190% kept HN LEU 61 - HG LEU 57 7.27 +/- 0.50 14.610% * 10.0287% (0.09 1.63 0.30) = 2.662% kept HN LEU 61 - HG3 ARG+ 74 14.63 +/- 3.22 3.228% * 1.3524% (0.09 0.22 0.02) = 0.079% HN LEU 57 - HG3 ARG+ 74 13.30 +/- 1.84 2.800% * 0.8544% (0.14 0.08 0.02) = 0.043% HN VAL 82 - HG LEU 57 10.12 +/- 1.34 7.254% * 0.0564% (0.04 0.02 0.02) = 0.007% HN GLU- 19 - HG3 ARG+ 74 17.02 +/- 1.50 1.173% * 0.2392% (0.17 0.02 0.02) = 0.005% HN GLU- 19 - HG LEU 57 17.91 +/- 1.58 1.022% * 0.2398% (0.17 0.02 0.02) = 0.004% HN GLU- 94 - HG LEU 57 17.23 +/- 6.20 5.019% * 0.0343% (0.02 0.02 0.02) = 0.003% HN MET 1 - HG3 ARG+ 74 16.48 +/- 1.77 1.293% * 0.1134% (0.08 0.02 0.02) = 0.003% HN VAL 82 - HG3 ARG+ 74 18.66 +/- 1.76 0.890% * 0.0563% (0.04 0.02 0.02) = 0.001% HN MET 1 - HG LEU 57 24.59 +/- 1.85 0.373% * 0.1136% (0.08 0.02 0.02) = 0.001% HN GLU- 94 - HG3 ARG+ 74 24.64 +/- 6.87 0.763% * 0.0342% (0.02 0.02 0.02) = 0.000% Distance limit 4.63 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 = 0.0994, support = 11.3, residual support = 191.2: HN LYS+ 58 - HG LEU 57 3.63 +/- 0.51 87.554% * 99.2379% (0.10 11.29 191.22) = 99.969% kept HN LYS+ 58 - HG3 ARG+ 74 10.07 +/- 1.80 7.866% * 0.1754% (0.10 0.02 0.02) = 0.016% HN THR 10 - HG LEU 57 12.35 +/- 1.72 3.417% * 0.2937% (0.17 0.02 0.02) = 0.012% HN THR 10 - HG3 ARG+ 74 16.80 +/- 1.62 1.163% * 0.2930% (0.17 0.02 0.02) = 0.004% Distance limit 4.55 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 = 5.4, residual support = 151.7: T HA2 GLY 59 - QD1 LEU 57 3.42 +/- 0.58 97.712% * 99.9292% (0.69 10.00 5.40 151.68) = 99.998% kept HA VAL 43 - QD1 LEU 57 13.21 +/- 0.89 2.288% * 0.0708% (0.49 1.00 0.02 0.02) = 0.002% Distance limit 4.34 A violated in 0 structures by 0.03 A, kept. Peak 2214 (4.39, 0.71, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.616, support = 6.94, residual support = 155.2: T HA1 GLY 59 - QD1 LEU 57 4.77 +/- 0.62 41.580% * 48.7103% (0.57 10.00 5.29 151.68) = 60.136% kept HA LYS+ 58 - QD1 LEU 57 5.38 +/- 0.68 29.626% * 32.4707% (0.73 1.00 10.39 191.22) = 28.562% kept HA GLN 56 - QD1 LEU 57 6.11 +/- 0.24 20.859% * 18.2108% (0.61 1.00 6.98 83.42) = 11.279% kept T HA VAL 4 - QD1 LEU 57 16.56 +/- 1.07 1.078% * 0.3229% (0.38 10.00 0.02 0.02) = 0.010% HA ASP- 70 - QD1 LEU 57 12.23 +/- 1.76 3.087% * 0.0858% (1.00 1.00 0.02 0.02) = 0.008% HA ASP- 30 - QD1 LEU 57 15.48 +/- 1.24 1.360% * 0.0858% (1.00 1.00 0.02 0.02) = 0.003% HB THR 42 - QD1 LEU 57 15.65 +/- 1.59 1.557% * 0.0239% (0.28 1.00 0.02 0.02) = 0.001% HA ARG+ 110 - QD1 LEU 57 34.76 +/-10.30 0.315% * 0.0746% (0.87 1.00 0.02 0.02) = 0.001% HA SER 113 - QD1 LEU 57 41.30 +/-11.81 0.538% * 0.0151% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.24 A, kept. Peak 2215 (6.64, 0.71, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 2.0, residual support = 44.0: HE22 GLN 49 - QD1 LEU 57 3.81 +/- 1.17 100.000% *100.0000% (0.98 2.00 44.02) = 100.000% kept Distance limit 4.21 A violated in 2 structures by 0.32 A, kept. Peak 2216 (6.90, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 9.51, residual support = 151.7: HN GLY 59 - QD1 LEU 57 3.86 +/- 0.50 95.165% * 99.9136% (1.00 9.51 151.68) = 99.996% kept HD22 ASN 88 - QD1 LEU 57 12.41 +/- 2.32 4.835% * 0.0864% (0.41 0.02 0.02) = 0.004% Distance limit 3.96 A violated in 0 structures by 0.10 A, kept. Peak 2217 (6.98, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.343, support = 4.68, residual support = 111.4: T QE PHE 51 - QD1 LEU 57 3.68 +/- 0.64 64.838% * 60.2627% (0.14 10.00 6.28 151.15) = 73.659% kept T HD2 HIS 80 - QD1 LEU 57 5.37 +/- 1.51 35.162% * 39.7373% (0.92 10.00 0.19 0.13) = 26.341% kept Distance limit 4.27 A violated in 0 structures by 0.03 A, kept. Peak 2218 (7.42, 0.71, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.0, residual support = 44.0: HE21 GLN 49 - QD1 LEU 57 4.02 +/- 0.94 96.955% * 98.0432% (0.95 2.00 44.02) = 99.970% kept HN MET 26 - QD1 LEU 57 15.24 +/- 1.86 2.731% * 0.9295% (0.90 0.02 0.02) = 0.027% HZ2 TRP 117 - QD1 LEU 57 51.87 +/-12.35 0.315% * 1.0273% (0.99 0.02 0.02) = 0.003% Distance limit 4.24 A violated in 1 structures by 0.25 A, kept. Peak 2219 (8.60, 0.71, 26.34 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 8.04, residual support = 314.0: HN LEU 57 - QD1 LEU 57 4.06 +/- 0.21 66.170% * 91.5461% (1.00 8.26 323.33) = 97.101% kept HN LEU 61 - QD1 LEU 57 6.22 +/- 0.84 22.402% * 8.0086% (0.87 0.83 0.30) = 2.876% kept HN VAL 82 - QD1 LEU 57 8.04 +/- 0.87 9.613% * 0.1256% (0.57 0.02 0.02) = 0.019% HN GLU- 19 - QD1 LEU 57 15.57 +/- 1.42 1.349% * 0.1345% (0.61 0.02 0.02) = 0.003% HN MET 1 - QD1 LEU 57 21.62 +/- 1.67 0.466% * 0.1852% (0.84 0.02 0.02) = 0.001% Distance limit 3.97 A violated in 0 structures by 0.07 A, kept. Peak 2220 (9.47, 0.71, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 11.1, residual support = 191.2: HN LYS+ 58 - QD1 LEU 57 4.54 +/- 0.43 89.868% * 99.6988% (0.57 11.06 191.22) = 99.966% kept HN THR 10 - QD1 LEU 57 10.52 +/- 1.54 10.132% * 0.3012% (0.95 0.02 0.02) = 0.034% Distance limit 4.35 A violated in 0 structures by 0.28 A, kept. Peak 2221 (3.67, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 7.29, residual support = 151.7: T HA2 GLY 59 - QD2 LEU 57 3.14 +/- 0.71 97.493% * 99.9292% (0.69 10.00 7.29 151.68) = 99.998% kept HA VAL 43 - QD2 LEU 57 12.21 +/- 0.86 2.507% * 0.0708% (0.49 1.00 0.02 0.02) = 0.002% Distance limit 3.95 A violated in 0 structures by 0.03 A, kept. Peak 2222 (4.38, 0.13, 63.22 ppm): 8 chemical-shift based assignments, quality = 0.696, support = 9.25, residual support = 171.9: HA LYS+ 58 - QD2 LEU 57 4.24 +/- 0.72 35.364% * 59.6405% (0.98 1.00 10.54 191.22) = 60.903% kept T HA1 GLY 59 - QD2 LEU 57 4.05 +/- 0.68 40.290% * 28.7889% (0.25 10.00 7.30 151.68) = 33.493% kept HA GLN 56 - QD2 LEU 57 5.69 +/- 0.22 17.367% * 11.1434% (0.28 1.00 6.94 83.42) = 5.588% kept HA ASP- 70 - QD2 LEU 57 10.74 +/- 1.64 2.581% * 0.0924% (0.80 1.00 0.02 0.02) = 0.007% HA ASP- 30 - QD2 LEU 57 13.99 +/- 1.03 1.148% * 0.1001% (0.87 1.00 0.02 0.02) = 0.003% HA VAL 4 - QD2 LEU 57 14.24 +/- 0.94 1.040% * 0.0838% (0.73 1.00 0.02 0.02) = 0.003% HA ARG+ 110 - QD2 LEU 57 34.70 +/-10.38 0.534% * 0.1152% (1.00 1.00 0.02 0.02) = 0.002% HB2 SER 67 - QD2 LEU 57 12.72 +/- 1.90 1.676% * 0.0356% (0.31 1.00 0.02 0.02) = 0.002% Distance limit 4.03 A violated in 0 structures by 0.04 A, kept. Peak 2223 (4.80, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.42, residual support = 44.0: HA GLN 49 - QD2 LEU 57 2.38 +/- 0.41 98.528% * 99.9206% (1.00 4.42 44.02) = 99.999% kept HA ASN 12 - QD2 LEU 57 10.74 +/- 1.46 1.472% * 0.0794% (0.18 0.02 0.02) = 0.001% Distance limit 4.25 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 = 7.92, residual support = 151.1: HA PHE 51 - QD2 LEU 57 3.88 +/- 0.43 84.175% * 99.6085% (0.92 7.92 151.15) = 99.975% kept HA THR 11 - QD2 LEU 57 10.26 +/- 0.89 5.237% * 0.1871% (0.69 0.02 0.02) = 0.012% HA MET 46 - QD2 LEU 57 9.93 +/- 0.62 5.687% * 0.1022% (0.38 0.02 0.02) = 0.007% HA LEU 7 - QD2 LEU 57 10.37 +/- 0.77 4.900% * 0.1022% (0.38 0.02 0.02) = 0.006% Distance limit 4.11 A violated in 0 structures by 0.07 A, kept. Peak 2225 (6.64, 0.13, 63.22 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.25, residual support = 44.0: HE22 GLN 49 - QD2 LEU 57 3.92 +/- 0.93 100.000% *100.0000% (0.98 5.25 44.02) = 100.000% kept Distance limit 3.85 A violated in 2 structures by 0.41 A, kept. Peak 2226 (6.90, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 11.8, residual support = 151.7: HN GLY 59 - QD2 LEU 57 2.14 +/- 0.49 98.722% * 99.9305% (1.00 11.82 151.68) = 99.999% kept HD22 ASN 88 - QD2 LEU 57 12.34 +/- 2.21 1.278% * 0.0695% (0.41 0.02 0.02) = 0.001% Distance limit 3.11 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 = 0.219, support = 7.07, residual support = 135.0: T QE PHE 51 - QD2 LEU 57 2.81 +/- 0.65 72.898% * 75.6586% (0.14 10.00 7.80 151.15) = 89.317% kept HD2 HIS 80 - QD2 LEU 57 4.85 +/- 1.35 27.102% * 24.3414% (0.92 1.00 0.94 0.13) = 10.683% kept Distance limit 3.43 A violated in 0 structures by 0.03 A, kept. Peak 2228 (7.42, 0.13, 63.22 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 4.98, residual support = 44.0: HE21 GLN 49 - QD2 LEU 57 3.99 +/- 0.65 96.095% * 99.2050% (0.95 4.98 44.02) = 99.984% kept HN MET 26 - QD2 LEU 57 13.18 +/- 1.71 3.811% * 0.3776% (0.90 0.02 0.02) = 0.015% HZ2 TRP 117 - QD2 LEU 57 52.00 +/-12.29 0.094% * 0.4173% (0.99 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 1 structures by 0.33 A, kept. Peak 2229 (8.38, 0.13, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 7.28, residual support = 15.1: HN LEU 50 - QD2 LEU 57 2.37 +/- 0.49 95.664% * 99.2315% (0.95 7.28 15.09) = 99.995% kept HN THR 11 - QD2 LEU 57 9.16 +/- 1.12 2.674% * 0.0801% (0.28 0.02 0.02) = 0.002% HN VAL 4 - QD2 LEU 57 16.19 +/- 0.73 0.397% * 0.2875% (1.00 0.02 0.02) = 0.001% HN GLU- 98 - QD2 LEU 57 16.71 +/- 3.98 0.757% * 0.0983% (0.34 0.02 0.02) = 0.001% HN ASP- 104 - QD2 LEU 57 23.10 +/- 7.09 0.258% * 0.2307% (0.80 0.02 0.02) = 0.001% HN ARG+ 110 - QD2 LEU 57 33.88 +/-10.59 0.251% * 0.0719% (0.25 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.987, support = 7.91, residual support = 293.0: HN LEU 57 - QD2 LEU 57 4.05 +/- 0.13 58.194% * 82.3404% (1.00 8.52 323.33) = 90.612% kept HN LEU 61 - QD2 LEU 57 5.28 +/- 0.55 28.658% * 17.2714% (0.87 2.06 0.30) = 9.360% kept HN VAL 82 - QD2 LEU 57 7.42 +/- 0.81 10.777% * 0.1095% (0.57 0.02 0.02) = 0.022% HN GLU- 19 - QD2 LEU 57 13.68 +/- 1.48 1.820% * 0.1173% (0.61 0.02 0.02) = 0.004% HN MET 1 - QD2 LEU 57 19.58 +/- 1.53 0.552% * 0.1615% (0.84 0.02 0.02) = 0.002% Distance limit 3.94 A violated in 0 structures by 0.03 A, kept. Peak 2231 (9.47, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 11.8, residual support = 191.2: HN LYS+ 58 - QD2 LEU 57 2.42 +/- 0.46 97.520% * 99.7170% (0.57 11.77 191.22) = 99.993% kept HN THR 10 - QD2 LEU 57 9.09 +/- 1.19 2.480% * 0.2830% (0.95 0.02 0.02) = 0.007% Distance limit 3.25 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 = 0.891, support = 6.2, residual support = 93.0: QB GLU- 60 - QD2 LEU 57 2.79 +/- 0.98 47.491% * 24.6879% (0.87 3.89 9.48) = 48.100% kept HB2 LYS+ 58 - QD2 LEU 57 4.76 +/- 0.84 17.350% * 64.2909% (1.00 8.80 191.22) = 45.760% kept HB2 LEU 50 - QD2 LEU 57 4.56 +/- 0.70 14.355% * 10.2921% (0.28 5.06 15.09) = 6.061% kept HB VAL 82 - QD2 LEU 57 8.14 +/- 1.54 6.434% * 0.1223% (0.84 0.02 0.02) = 0.032% HG3 PRO 17 - QD2 LEU 57 11.41 +/- 2.92 2.571% * 0.1270% (0.87 0.02 0.02) = 0.013% QB LYS+ 32 - QD2 LEU 57 9.31 +/- 1.68 2.551% * 0.1223% (0.84 0.02 0.02) = 0.013% QB GLU- 98 - QD2 LEU 57 14.65 +/- 4.03 2.582% * 0.0770% (0.53 0.02 0.02) = 0.008% QB GLU- 89 - QD2 LEU 57 9.88 +/- 2.34 3.331% * 0.0452% (0.31 0.02 0.02) = 0.006% HB2 LYS+ 69 - QD2 LEU 57 12.45 +/- 1.46 0.714% * 0.1223% (0.84 0.02 0.02) = 0.004% HG2 LYS+ 32 - QD2 LEU 57 10.78 +/- 1.33 1.483% * 0.0290% (0.20 0.02 0.02) = 0.002% HB VAL 39 - QD2 LEU 57 14.52 +/- 1.35 0.453% * 0.0550% (0.38 0.02 0.02) = 0.001% QB GLU- 101 - QD2 LEU 57 18.02 +/- 5.28 0.685% * 0.0290% (0.20 0.02 0.02) = 0.001% Distance limit 4.15 A violated in 0 structures by 0.03 A, kept. Peak 2233 (2.02, 0.13, 63.22 ppm): 14 chemical-shift based assignments, quality = 0.603, support = 4.43, residual support = 34.7: HG3 GLN 49 - QD2 LEU 57 2.79 +/- 0.93 57.922% * 50.1778% (0.49 5.14 44.02) = 73.007% kept HG3 GLU- 60 - QD2 LEU 57 4.83 +/- 1.15 22.965% * 46.5647% (0.92 2.51 9.48) = 26.862% kept HB ILE 79 - QD2 LEU 57 7.70 +/- 0.56 4.132% * 0.3933% (0.98 0.02 0.02) = 0.041% HG3 MET 46 - QD2 LEU 57 10.28 +/- 1.05 1.921% * 0.3066% (0.76 0.02 0.02) = 0.015% HB ILE 9 - QD2 LEU 57 9.97 +/- 1.85 2.737% * 0.2111% (0.53 0.02 0.02) = 0.015% QB MET 18 - QD2 LEU 57 11.28 +/- 1.12 1.412% * 0.3598% (0.90 0.02 0.02) = 0.013% QB LYS+ 99 - QD2 LEU 57 16.00 +/- 4.00 1.180% * 0.3933% (0.98 0.02 0.02) = 0.012% HB VAL 97 - QD2 LEU 57 16.55 +/- 4.10 1.275% * 0.3066% (0.76 0.02 0.02) = 0.010% QG MET 96 - QD2 LEU 57 15.40 +/- 3.22 1.014% * 0.2756% (0.69 0.02 0.02) = 0.007% HB3 LYS+ 34 - QD2 LEU 57 13.47 +/- 1.29 0.966% * 0.2756% (0.69 0.02 0.02) = 0.007% HB3 MET 26 - QD2 LEU 57 12.42 +/- 2.03 2.572% * 0.0794% (0.20 0.02 0.02) = 0.005% QG MET 102 - QD2 LEU 57 18.68 +/- 5.53 0.774% * 0.1650% (0.41 0.02 0.02) = 0.003% HB2 GLU- 19 - QD2 LEU 57 14.24 +/- 1.76 0.904% * 0.1116% (0.28 0.02 0.02) = 0.003% HB VAL 114 - QD2 LEU 57 43.55 +/-11.99 0.224% * 0.3796% (0.95 0.02 0.02) = 0.002% Distance limit 3.91 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 = 0.514, support = 4.52, residual support = 44.0: HG2 GLN 49 - QD2 LEU 57 2.85 +/- 0.82 45.836% * 69.4979% (0.61 4.64 44.02) = 71.782% kept HB2 GLN 49 - QD2 LEU 57 2.90 +/- 0.86 42.756% * 29.1807% (0.28 4.25 44.02) = 28.115% kept QG GLU- 94 - QD2 LEU 57 13.17 +/- 4.43 8.340% * 0.4676% (0.95 0.02 0.02) = 0.088% HG2 MET 46 - QD2 LEU 57 9.61 +/- 1.00 0.993% * 0.4943% (1.00 0.02 0.02) = 0.011% HB VAL 84 - QD2 LEU 57 10.16 +/- 0.99 0.957% * 0.0978% (0.20 0.02 0.02) = 0.002% HB3 TYR 22 - QD2 LEU 57 10.83 +/- 1.04 0.829% * 0.0763% (0.15 0.02 0.02) = 0.001% HG2 PRO 23 - QD2 LEU 57 15.17 +/- 1.33 0.289% * 0.1855% (0.38 0.02 0.02) = 0.001% Distance limit 3.84 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 = 203.4: O T HB3 ARG+ 74 - HG3 ARG+ 74 2.62 +/- 0.31 95.863% * 98.9466% (0.14 10.0 10.00 6.00 203.38) = 99.987% kept T HB3 ARG+ 74 - HG LEU 57 12.49 +/- 1.38 1.106% * 0.9917% (0.14 1.0 10.00 0.02 0.02) = 0.012% QD2 LEU 31 - HG3 ARG+ 74 11.67 +/- 2.32 1.561% * 0.0308% (0.04 1.0 1.00 0.02 0.02) = 0.001% QD2 LEU 31 - HG LEU 57 11.10 +/- 1.11 1.469% * 0.0309% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.0876, support = 7.63, residual support = 307.9: O T HB2 LEU 57 - HG LEU 57 2.71 +/- 0.29 45.471% * 48.3074% (0.09 10.0 10.00 7.54 323.33) = 88.512% kept HB3 LYS+ 58 - HG LEU 57 5.60 +/- 0.63 6.680% * 22.5074% (0.09 1.0 1.00 8.73 191.22) = 6.059% kept QD LYS+ 58 - HG LEU 57 6.57 +/- 0.91 4.797% * 27.5237% (0.12 1.0 1.00 8.07 191.22) = 5.321% kept HB3 LYS+ 58 - HG3 ARG+ 74 8.40 +/- 1.84 3.074% * 0.2612% (0.09 1.0 1.00 0.10 0.02) = 0.032% QD LYS+ 58 - HG3 ARG+ 74 7.04 +/- 2.16 10.305% * 0.0680% (0.12 1.0 1.00 0.02 0.02) = 0.028% QD LYS+ 69 - HG3 ARG+ 74 7.11 +/- 1.26 3.391% * 0.0914% (0.16 1.0 1.00 0.02 0.02) = 0.012% HB3 GLN 49 - HG LEU 57 4.93 +/- 1.43 16.785% * 0.0153% (0.03 1.0 1.00 0.02 44.02) = 0.010% T HB2 LEU 57 - HG3 ARG+ 74 13.93 +/- 1.93 0.424% * 0.4820% (0.09 1.0 10.00 0.02 0.02) = 0.008% HG2 ARG+ 47 - HG LEU 57 8.72 +/- 1.84 1.759% * 0.0642% (0.11 1.0 1.00 0.02 0.02) = 0.005% HB3 LYS+ 69 - HG3 ARG+ 74 8.32 +/- 1.54 2.280% * 0.0444% (0.08 1.0 1.00 0.02 0.02) = 0.004% HG LEU 61 - HG LEU 57 9.24 +/- 1.59 2.224% * 0.0339% (0.06 1.0 1.00 0.02 0.30) = 0.003% QD LYS+ 69 - HG LEU 57 14.62 +/- 1.55 0.357% * 0.0916% (0.16 1.0 1.00 0.02 0.02) = 0.001% HG LEU 61 - HG3 ARG+ 74 16.05 +/- 4.07 0.529% * 0.0338% (0.06 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 34 - HG LEU 57 18.26 +/- 2.60 0.182% * 0.0861% (0.15 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 34 - HG3 ARG+ 74 17.65 +/- 1.35 0.177% * 0.0859% (0.15 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 47 - HG3 ARG+ 74 17.93 +/- 2.56 0.208% * 0.0641% (0.11 1.0 1.00 0.02 0.02) = 0.001% QB ARG+ 115 - HG3 ARG+ 74 52.13 +/-16.42 0.236% * 0.0561% (0.10 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 69 - HG LEU 57 15.57 +/- 1.85 0.297% * 0.0445% (0.08 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 20 - HG3 ARG+ 74 17.32 +/- 1.35 0.218% * 0.0338% (0.06 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG LEU 57 18.13 +/- 1.90 0.181% * 0.0339% (0.06 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HG3 ARG+ 74 14.35 +/- 1.95 0.374% * 0.0153% (0.03 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG LEU 57 49.63 +/-13.04 0.051% * 0.0562% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.98 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 = 203.3: O T HD3 ARG+ 74 - HG3 ARG+ 74 2.80 +/- 0.23 86.990% * 97.9860% (0.17 10.0 10.00 6.00 203.38) = 99.980% kept T HD3 ARG+ 74 - HG LEU 57 14.77 +/- 1.68 0.693% * 0.9820% (0.17 1.0 10.00 0.02 0.02) = 0.008% HB2 ASP- 63 - HG LEU 57 11.52 +/- 2.18 2.651% * 0.0802% (0.14 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 54 - HG3 ARG+ 74 12.56 +/- 2.96 2.239% * 0.0946% (0.17 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 54 - HG LEU 57 11.27 +/- 0.97 1.550% * 0.0948% (0.17 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 70 - HG3 ARG+ 74 11.45 +/- 1.48 1.620% * 0.0800% (0.14 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 70 - HG LEU 57 14.09 +/- 2.36 0.886% * 0.0802% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 63 - HG3 ARG+ 74 15.66 +/- 2.41 0.687% * 0.0800% (0.14 1.0 1.00 0.02 0.02) = 0.001% HB2 ASP- 30 - HG LEU 57 17.53 +/- 1.86 0.442% * 0.0802% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 ARG+ 74 16.96 +/- 1.03 0.429% * 0.0800% (0.14 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG LEU 57 17.81 +/- 1.23 0.361% * 0.0925% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HG LEU 57 17.92 +/- 2.12 0.424% * 0.0688% (0.12 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HG3 ARG+ 74 21.03 +/- 2.09 0.246% * 0.0923% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 ARG+ 74 22.04 +/- 1.73 0.198% * 0.0687% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HG3 ARG+ 74 29.44 +/- 7.73 0.344% * 0.0198% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HG LEU 57 24.36 +/- 5.42 0.240% * 0.0198% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.36 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 = 203.2: O T HA ARG+ 74 - HG3 ARG+ 74 3.20 +/- 0.41 34.462% * 57.0292% (0.17 10.0 10.00 6.12 203.38) = 50.309% kept O T HD2 ARG+ 74 - HG3 ARG+ 74 2.84 +/- 0.19 46.753% * 41.4117% (0.12 10.0 10.00 5.42 203.38) = 49.561% kept QB TYR 77 - HG3 ARG+ 74 5.34 +/- 0.81 8.985% * 0.4994% (0.13 1.0 1.00 0.22 49.38) = 0.115% kept T HA ARG+ 74 - HG LEU 57 13.81 +/- 1.16 0.437% * 0.5716% (0.17 1.0 10.00 0.02 0.02) = 0.006% T HD2 ARG+ 74 - HG LEU 57 14.66 +/- 1.87 0.395% * 0.4150% (0.12 1.0 10.00 0.02 0.02) = 0.004% HB2 HIS 80 - HG LEU 57 6.25 +/- 1.26 7.112% * 0.0135% (0.04 1.0 1.00 0.02 0.13) = 0.002% QB TYR 77 - HG LEU 57 9.39 +/- 0.67 1.419% * 0.0462% (0.13 1.0 1.00 0.02 0.02) = 0.002% HB2 HIS 80 - HG3 ARG+ 74 14.13 +/- 1.75 0.436% * 0.0134% (0.04 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.686, support = 9.3, residual support = 271.3: O T HB2 LYS+ 58 - HA LYS+ 58 2.60 +/- 0.25 81.485% * 87.2913% (0.69 10.0 10.00 9.37 273.84) = 99.000% kept QB GLU- 60 - HA LYS+ 58 7.11 +/- 0.72 4.784% * 9.0937% (0.56 1.0 1.00 2.55 3.15) = 0.605% kept HB2 LEU 50 - HA LYS+ 58 6.29 +/- 1.04 8.824% * 3.1795% (0.24 1.0 1.00 2.09 33.90) = 0.390% kept HB2 LYS+ 69 - HA LYS+ 58 13.12 +/- 2.81 1.019% * 0.0681% (0.54 1.0 1.00 0.02 0.30) = 0.001% QB LYS+ 32 - HA LYS+ 58 14.26 +/- 1.78 0.600% * 0.0799% (0.63 1.0 1.00 0.02 0.02) = 0.001% HB VAL 82 - HA LYS+ 58 14.91 +/- 1.45 0.503% * 0.0799% (0.63 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 98 - HA LYS+ 58 20.57 +/- 5.23 0.970% * 0.0399% (0.32 1.0 1.00 0.02 0.02) = 0.001% HG3 PRO 17 - HA LYS+ 58 16.49 +/- 2.80 0.429% * 0.0822% (0.65 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HA LYS+ 58 15.91 +/- 1.86 0.460% * 0.0222% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HA LYS+ 58 16.14 +/- 2.74 0.459% * 0.0222% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HA LYS+ 58 21.53 +/- 1.75 0.163% * 0.0275% (0.22 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - HA LYS+ 58 24.60 +/- 6.38 0.304% * 0.0137% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.616, support = 8.75, residual support = 273.8: O T HB3 LYS+ 58 - HA LYS+ 58 2.85 +/- 0.18 57.334% * 72.5413% (0.70 10.0 10.00 8.85 273.84) = 80.219% kept O T HG2 LYS+ 58 - HA LYS+ 58 3.37 +/- 0.51 37.646% * 27.2369% (0.26 10.0 10.00 8.34 273.84) = 19.777% kept HG2 ARG+ 78 - HA LYS+ 58 10.66 +/- 0.86 1.170% * 0.0711% (0.69 1.0 1.00 0.02 0.02) = 0.002% HG13 ILE 9 - HA LYS+ 58 15.98 +/- 2.74 0.511% * 0.0726% (0.70 1.0 1.00 0.02 0.02) = 0.001% HG3 LYS+ 66 - HA LYS+ 58 11.95 +/- 3.38 1.802% * 0.0181% (0.18 1.0 1.00 0.02 0.02) = 0.001% HG12 ILE 79 - HA LYS+ 58 10.60 +/- 1.21 1.227% * 0.0248% (0.24 1.0 1.00 0.02 0.02) = 0.001% QB ALA 13 - HA LYS+ 58 17.10 +/- 1.83 0.310% * 0.0353% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.576, support = 8.76, residual support = 267.9: T QD LYS+ 58 - HA LYS+ 58 2.89 +/- 0.72 44.487% * 42.1715% (0.69 1.0 10.00 8.71 273.84) = 63.296% kept O T HB3 LYS+ 58 - HA LYS+ 58 2.85 +/- 0.18 43.905% * 19.9348% (0.33 10.0 10.00 8.85 273.84) = 29.530% kept T HB2 LEU 57 - HA LYS+ 58 5.71 +/- 0.34 5.689% * 37.3197% (0.61 1.0 10.00 8.79 191.22) = 7.163% kept T HG2 ARG+ 47 - HA LYS+ 58 12.65 +/- 1.70 0.574% * 0.4152% (0.68 1.0 10.00 0.02 0.02) = 0.008% HB3 GLN 49 - HA LYS+ 58 8.44 +/- 1.23 2.349% * 0.0193% (0.32 1.0 1.00 0.02 0.02) = 0.002% QD LYS+ 66 - HA LYS+ 58 10.45 +/- 2.89 1.121% * 0.0177% (0.29 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 69 - HA LYS+ 58 11.97 +/- 2.32 0.712% * 0.0244% (0.40 1.0 1.00 0.02 0.30) = 0.001% QB ARG+ 115 - HA LYS+ 58 50.84 +/-14.70 0.263% * 0.0397% (0.65 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA LYS+ 58 19.14 +/- 2.95 0.152% * 0.0426% (0.70 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 69 - HA LYS+ 58 12.80 +/- 2.80 0.678% * 0.0066% (0.11 1.0 1.00 0.02 0.30) = 0.000% HB3 LEU 37 - HA LYS+ 58 24.57 +/- 1.99 0.070% * 0.0085% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 0.766, support = 6.52, residual support = 253.6: O T HB2 LYS+ 58 - HB3 LYS+ 58 1.75 +/- 0.00 74.147% * 46.2577% (0.80 10.0 10.00 6.71 273.84) = 91.901% kept T HB2 LEU 50 - HB3 LYS+ 58 3.98 +/- 1.16 22.170% * 9.2361% (0.16 1.0 10.00 5.47 33.90) = 5.486% kept T QB GLU- 60 - HB3 LYS+ 58 6.70 +/- 0.99 2.207% * 44.1486% (0.77 1.0 10.00 2.14 3.15) = 2.611% kept HB2 LYS+ 69 - HB3 LYS+ 58 11.57 +/- 2.54 0.353% * 0.0431% (0.75 1.0 1.00 0.02 0.30) = 0.000% T QB GLU- 101 - HB3 LYS+ 58 23.86 +/- 6.07 0.076% * 0.1298% (0.23 1.0 10.00 0.02 0.02) = 0.000% QB LYS+ 32 - HB3 LYS+ 58 12.75 +/- 1.94 0.230% * 0.0339% (0.59 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HB3 LYS+ 58 14.87 +/- 2.73 0.189% * 0.0357% (0.62 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HB3 LYS+ 58 14.04 +/- 1.31 0.156% * 0.0339% (0.59 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HB3 LYS+ 58 19.97 +/- 4.41 0.150% * 0.0302% (0.52 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HB3 LYS+ 58 15.76 +/- 2.29 0.126% * 0.0192% (0.33 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HB3 LYS+ 58 19.60 +/- 1.88 0.057% * 0.0227% (0.39 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - HB3 LYS+ 58 14.60 +/- 1.35 0.139% * 0.0092% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.74, support = 3.43, residual support = 32.5: T QD1 LEU 50 - HB3 LYS+ 58 2.58 +/- 0.86 64.154% * 64.5585% (0.77 10.00 3.50 33.90) = 94.999% kept T HG LEU 71 - HB3 LYS+ 58 9.28 +/- 3.55 12.024% * 13.5059% (0.16 10.00 2.80 6.81) = 3.725% kept T QG2 THR 10 - HB3 LYS+ 58 10.90 +/- 1.45 1.560% * 15.1916% (0.61 10.00 0.59 0.02) = 0.543% kept T QG2 ILE 79 - HB3 LYS+ 58 7.58 +/- 1.04 6.843% * 2.0363% (0.25 10.00 0.19 0.02) = 0.320% kept T QD1 LEU 68 - HB3 LYS+ 58 9.26 +/- 2.04 4.399% * 3.0825% (0.77 10.00 0.10 0.02) = 0.311% kept T QD1 LEU 7 - HB3 LYS+ 58 7.89 +/- 1.43 5.406% * 0.5216% (0.62 10.00 0.02 0.02) = 0.065% T QD1 ILE 9 - HB3 LYS+ 58 11.39 +/- 2.23 1.974% * 0.4956% (0.59 10.00 0.02 0.02) = 0.022% T QG2 ILE 9 - HB3 LYS+ 58 11.52 +/- 2.17 1.329% * 0.4139% (0.49 10.00 0.02 0.02) = 0.013% QG1 VAL 84 - HB3 LYS+ 58 14.67 +/- 1.28 0.584% * 0.0441% (0.52 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HB3 LYS+ 58 13.05 +/- 0.85 0.953% * 0.0233% (0.28 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HB3 LYS+ 58 18.78 +/- 1.63 0.316% * 0.0669% (0.79 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HB3 LYS+ 58 17.39 +/- 1.67 0.371% * 0.0386% (0.46 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - HB3 LYS+ 58 44.69 +/-13.04 0.088% * 0.0211% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.762, support = 6.76, residual support = 273.8: O T HB3 LYS+ 58 - HB2 LYS+ 58 1.75 +/- 0.00 76.733% * 72.5413% (0.81 10.0 10.00 6.71 273.84) = 90.682% kept O HG2 LYS+ 58 - HB2 LYS+ 58 2.76 +/- 0.23 20.996% * 27.2369% (0.30 10.0 1.00 7.29 273.84) = 9.317% kept HG2 ARG+ 78 - HB2 LYS+ 58 10.44 +/- 1.00 0.401% * 0.0711% (0.79 1.0 1.00 0.02 0.02) = 0.000% HG12 ILE 79 - HB2 LYS+ 58 9.08 +/- 1.59 0.932% * 0.0248% (0.28 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 LYS+ 58 15.02 +/- 2.95 0.219% * 0.0726% (0.81 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB2 LYS+ 58 10.57 +/- 3.16 0.622% * 0.0181% (0.20 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HB2 LYS+ 58 16.88 +/- 1.76 0.097% * 0.0353% (0.39 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 = 0.75, support = 9.17, residual support = 263.9: O T HA LYS+ 58 - HB2 LYS+ 58 2.60 +/- 0.25 75.830% * 77.3843% (0.78 10.0 10.00 9.37 273.84) = 94.331% kept T HA1 GLY 59 - HB2 LYS+ 58 4.71 +/- 0.48 15.801% * 22.2945% (0.23 1.0 10.00 5.90 99.01) = 5.663% kept HA ASP- 70 - HB2 LYS+ 58 9.09 +/- 2.82 3.370% * 0.0670% (0.68 1.0 1.00 0.02 0.74) = 0.004% HA GLN 56 - HB2 LYS+ 58 8.26 +/- 0.53 2.534% * 0.0247% (0.25 1.0 1.00 0.02 1.77) = 0.001% HA VAL 4 - HB2 LYS+ 58 14.69 +/- 2.08 0.596% * 0.0551% (0.56 1.0 1.00 0.02 0.02) = 0.001% HB2 SER 67 - HB2 LYS+ 58 12.36 +/- 3.39 1.376% * 0.0223% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB2 LYS+ 58 17.57 +/- 2.43 0.353% * 0.0719% (0.73 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 LYS+ 58 43.56 +/-13.61 0.140% * 0.0802% (0.81 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.8, support = 8.81, residual support = 271.4: O T HA LYS+ 58 - HB3 LYS+ 58 2.85 +/- 0.18 74.715% * 89.7246% (0.81 10.0 10.00 8.85 273.84) = 98.767% kept HA1 GLY 59 - HB3 LYS+ 58 5.15 +/- 0.43 14.458% * 4.5083% (0.12 1.0 1.00 6.50 99.01) = 0.960% kept HA ASP- 70 - HB3 LYS+ 58 9.86 +/- 2.47 2.925% * 3.5423% (0.52 1.0 1.00 1.22 0.74) = 0.153% kept HA GLN 56 - HB3 LYS+ 58 7.39 +/- 0.44 4.438% * 1.7559% (0.14 1.0 1.00 2.23 1.77) = 0.115% kept T HA ALA 65 - HB3 LYS+ 58 15.17 +/- 3.40 0.902% * 0.2002% (0.18 1.0 10.00 0.02 0.02) = 0.003% HB2 SER 67 - HB3 LYS+ 58 12.69 +/- 3.11 1.401% * 0.0403% (0.36 1.0 1.00 0.02 0.02) = 0.001% HA VAL 4 - HB3 LYS+ 58 14.36 +/- 1.78 0.665% * 0.0780% (0.70 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 30 - HB3 LYS+ 58 17.30 +/- 1.96 0.378% * 0.0653% (0.59 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 LYS+ 58 43.26 +/-13.46 0.118% * 0.0851% (0.77 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.933, support = 8.27, residual support = 270.8: O T HA LYS+ 58 - HG2 LYS+ 58 3.37 +/- 0.51 59.541% * 93.1646% (0.94 10.0 10.00 8.34 273.84) = 98.430% kept HA1 GLY 59 - HG2 LYS+ 58 5.90 +/- 1.17 21.644% * 3.1836% (0.15 1.0 1.00 4.42 99.01) = 1.223% kept HA ASP- 70 - HG2 LYS+ 58 9.43 +/- 2.35 6.340% * 1.9563% (0.61 1.0 1.00 0.65 0.74) = 0.220% kept HA GLN 56 - HG2 LYS+ 58 7.93 +/- 1.03 5.314% * 1.2087% (0.17 1.0 1.00 1.48 1.77) = 0.114% kept T HA ALA 65 - HG2 LYS+ 58 15.43 +/- 3.55 2.204% * 0.2079% (0.21 1.0 10.00 0.02 0.02) = 0.008% HB2 SER 67 - HG2 LYS+ 58 12.43 +/- 3.36 2.934% * 0.0419% (0.42 1.0 1.00 0.02 0.02) = 0.002% HA VAL 4 - HG2 LYS+ 58 14.01 +/- 2.33 1.282% * 0.0810% (0.82 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 30 - HG2 LYS+ 58 17.78 +/- 2.24 0.560% * 0.0678% (0.69 1.0 1.00 0.02 0.02) = 0.001% HA ARG+ 110 - HG2 LYS+ 58 43.89 +/-13.95 0.180% * 0.0883% (0.90 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.616, support = 6.4, residual support = 273.4: O T QD LYS+ 58 - HG3 LYS+ 58 2.31 +/- 0.15 52.352% * 50.9793% (0.69 10.0 10.00 6.43 273.84) = 64.554% kept O HB3 LYS+ 58 - HG3 LYS+ 58 2.54 +/- 0.21 39.982% * 36.0800% (0.49 10.0 1.00 6.33 273.84) = 34.892% kept HB2 LEU 57 - HG3 LYS+ 58 7.32 +/- 0.65 1.882% * 11.9996% (0.50 1.0 1.00 6.50 191.22) = 0.546% kept T HG2 ARG+ 47 - HG3 LYS+ 58 12.99 +/- 1.64 0.345% * 0.4822% (0.65 1.0 10.00 0.02 0.02) = 0.004% QD LYS+ 69 - HG3 LYS+ 58 10.45 +/- 1.92 1.012% * 0.0630% (0.85 1.0 1.00 0.02 0.30) = 0.002% T HD3 LYS+ 20 - HG3 LYS+ 58 17.50 +/- 2.16 0.144% * 0.2167% (0.29 1.0 10.00 0.02 0.02) = 0.001% HB3 LYS+ 69 - HG3 LYS+ 58 11.13 +/- 2.33 0.727% * 0.0289% (0.39 1.0 1.00 0.02 0.30) = 0.001% QD LYS+ 66 - HG3 LYS+ 58 10.54 +/- 2.25 1.510% * 0.0108% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HG3 LYS+ 58 8.80 +/- 1.08 1.088% * 0.0123% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG LEU 61 - HG3 LYS+ 58 11.68 +/- 1.95 0.550% * 0.0217% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HG3 LYS+ 58 17.62 +/- 2.96 0.183% * 0.0630% (0.85 1.0 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HG3 LYS+ 58 50.99 +/-14.97 0.227% * 0.0426% (0.57 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 0.933, support = 6.85, residual support = 270.6: O HB2 LYS+ 58 - HG3 LYS+ 58 2.85 +/- 0.22 66.471% * 89.7263% (0.94 10.0 6.92 273.84) = 98.720% kept HB2 LEU 50 - HG3 LYS+ 58 4.91 +/- 1.26 23.652% * 1.7587% (0.19 1.0 1.96 33.90) = 0.689% kept QB GLU- 60 - HG3 LYS+ 58 7.77 +/- 1.24 4.395% * 8.0479% (0.90 1.0 1.88 3.15) = 0.585% kept HB2 LYS+ 69 - HG3 LYS+ 58 11.52 +/- 2.36 1.685% * 0.0836% (0.87 1.0 0.02 0.30) = 0.002% QB LYS+ 32 - HG3 LYS+ 58 13.77 +/- 1.83 0.859% * 0.0657% (0.69 1.0 0.02 0.02) = 0.001% HG3 PRO 17 - HG3 LYS+ 58 15.52 +/- 2.35 0.524% * 0.0692% (0.72 1.0 0.02 0.02) = 0.001% HB VAL 82 - HG3 LYS+ 58 15.27 +/- 1.27 0.483% * 0.0657% (0.69 1.0 0.02 0.02) = 0.001% QB GLU- 98 - HG3 LYS+ 58 21.07 +/- 4.59 0.449% * 0.0586% (0.61 1.0 0.02 0.02) = 0.000% QB GLU- 89 - HG3 LYS+ 58 16.81 +/- 2.32 0.389% * 0.0372% (0.39 1.0 0.02 0.02) = 0.000% HG3 GLU- 3 - HG3 LYS+ 58 14.25 +/- 1.40 0.647% * 0.0179% (0.19 1.0 0.02 0.02) = 0.000% HB VAL 39 - HG3 LYS+ 58 20.64 +/- 1.91 0.225% * 0.0441% (0.46 1.0 0.02 0.02) = 0.000% QB GLU- 101 - HG3 LYS+ 58 24.84 +/- 6.15 0.220% * 0.0252% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.928, support = 3.98, residual support = 270.1: O HE3 LYS+ 58 - HG3 LYS+ 58 3.51 +/- 0.50 68.629% * 91.7731% (0.93 10.0 4.02 273.84) = 98.093% kept HB2 PHE 51 - HG3 LYS+ 58 6.37 +/- 0.85 15.592% * 7.8071% (0.93 1.0 1.70 78.66) = 1.896% kept HB2 ASP- 55 - HG3 LYS+ 58 10.04 +/- 1.41 3.859% * 0.0680% (0.69 1.0 0.02 0.02) = 0.004% HG2 MET 26 - HG3 LYS+ 58 15.35 +/- 3.49 2.347% * 0.0782% (0.79 1.0 0.02 0.02) = 0.003% HB2 ASP- 70 - HG3 LYS+ 58 11.27 +/- 2.73 4.569% * 0.0208% (0.21 1.0 0.02 0.74) = 0.001% HB2 ASP- 63 - HG3 LYS+ 58 12.40 +/- 2.14 2.758% * 0.0208% (0.21 1.0 0.02 0.02) = 0.001% HE2 LYS+ 33 - HG3 LYS+ 58 19.80 +/- 1.79 0.443% * 0.0918% (0.93 1.0 0.02 0.02) = 0.001% HB3 TYR 107 - HG3 LYS+ 58 37.42 +/-11.74 0.272% * 0.0904% (0.91 1.0 0.02 0.02) = 0.000% HB2 ASP- 30 - HG3 LYS+ 58 16.72 +/- 2.67 1.040% * 0.0208% (0.21 1.0 0.02 0.02) = 0.000% HB3 PHE 16 - HG3 LYS+ 58 19.67 +/- 1.69 0.490% * 0.0289% (0.29 1.0 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.571, support = 0.985, residual support = 57.6: T HB2 ASP- 52 - HG3 LYS+ 58 3.34 +/- 1.09 71.674% * 94.1463% (0.57 10.00 0.98 57.46) = 99.179% kept HB2 PHE 51 - HG3 LYS+ 58 6.37 +/- 0.85 14.202% * 3.6480% (0.13 1.00 1.70 78.66) = 0.761% kept T HD3 ARG+ 47 - HG3 LYS+ 58 13.74 +/- 1.93 1.796% * 1.3027% (0.39 10.00 0.02 0.02) = 0.034% HB2 ASP- 55 - HG3 LYS+ 58 10.04 +/- 1.41 4.588% * 0.1189% (0.36 1.00 0.02 0.02) = 0.008% HE2 LYS+ 32 - HG3 LYS+ 58 17.00 +/- 1.66 1.772% * 0.2842% (0.85 1.00 0.02 0.02) = 0.007% HG2 MET 26 - HG3 LYS+ 58 15.35 +/- 3.49 4.372% * 0.0881% (0.26 1.00 0.02 0.02) = 0.006% HB3 PHE 91 - HG3 LYS+ 58 19.30 +/- 3.93 0.772% * 0.3141% (0.94 1.00 0.02 0.02) = 0.004% HB2 TYR 100 - HG3 LYS+ 58 27.85 +/- 5.34 0.434% * 0.0489% (0.15 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HG3 LYS+ 58 37.42 +/-11.74 0.389% * 0.0489% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 1 structures by 0.16 A, kept. Peak 2252 (4.38, 1.33, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.933, support = 8.85, residual support = 271.2: O HA LYS+ 58 - HG3 LYS+ 58 3.10 +/- 0.74 62.796% * 95.4464% (0.94 10.0 8.91 273.84) = 98.524% kept HA1 GLY 59 - HG3 LYS+ 58 5.89 +/- 1.10 22.196% * 3.9949% (0.15 1.0 5.41 99.01) = 1.458% kept HA ASP- 70 - HG3 LYS+ 58 9.81 +/- 2.02 3.128% * 0.2349% (0.61 1.0 0.08 0.74) = 0.012% HA GLN 56 - HG3 LYS+ 58 7.47 +/- 1.22 5.521% * 0.0168% (0.17 1.0 0.02 1.77) = 0.002% HA VAL 4 - HG3 LYS+ 58 14.44 +/- 1.90 1.076% * 0.0830% (0.82 1.0 0.02 0.02) = 0.001% HB2 SER 67 - HG3 LYS+ 58 12.90 +/- 2.95 1.802% * 0.0429% (0.42 1.0 0.02 0.02) = 0.001% HA ALA 65 - HG3 LYS+ 58 15.88 +/- 3.52 2.844% * 0.0213% (0.21 1.0 0.02 0.02) = 0.001% HA ASP- 30 - HG3 LYS+ 58 18.20 +/- 2.24 0.516% * 0.0695% (0.69 1.0 0.02 0.02) = 0.001% HA ARG+ 110 - HG3 LYS+ 58 43.98 +/-13.93 0.120% * 0.0905% (0.90 1.0 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.01 A, kept. Peak 2253 (4.37, 1.58, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.873, support = 8.68, residual support = 272.7: T HA LYS+ 58 - QD LYS+ 58 2.89 +/- 0.72 68.855% * 94.7111% (0.87 10.00 8.71 273.84) = 99.571% kept HA ASP- 70 - QD LYS+ 58 7.70 +/- 1.86 7.504% * 2.7080% (0.45 1.00 1.11 0.74) = 0.310% kept HB2 SER 67 - QD LYS+ 58 10.90 +/- 2.96 5.250% * 1.1172% (0.56 1.00 0.37 0.02) = 0.090% T HA LYS+ 58 - HG2 ARG+ 47 12.65 +/- 1.70 1.284% * 0.8508% (0.79 10.00 0.02 0.02) = 0.017% HA ALA 65 - QD LYS+ 58 13.52 +/- 3.66 8.969% * 0.0342% (0.32 1.00 0.02 0.02) = 0.005% HA VAL 4 - QD LYS+ 58 13.11 +/- 1.95 1.692% * 0.0966% (0.89 1.00 0.02 0.02) = 0.002% HA ASP- 30 - HG2 ARG+ 47 13.80 +/- 2.13 3.018% * 0.0509% (0.47 1.00 0.02 0.02) = 0.002% HA ASP- 30 - QD LYS+ 58 16.35 +/- 2.50 0.780% * 0.0567% (0.52 1.00 0.02 0.02) = 0.001% HA VAL 4 - HG2 ARG+ 47 18.60 +/- 1.19 0.359% * 0.0868% (0.80 1.00 0.02 0.02) = 0.000% HB2 SER 67 - HG2 ARG+ 47 17.41 +/- 2.16 0.513% * 0.0546% (0.50 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HG2 ARG+ 47 16.99 +/- 2.49 0.614% * 0.0438% (0.40 1.00 0.02 0.02) = 0.000% HA ALA 65 - HG2 ARG+ 47 15.30 +/- 2.04 0.872% * 0.0307% (0.28 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - QD LYS+ 58 39.54 +/-12.64 0.178% * 0.0836% (0.77 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HG2 ARG+ 47 39.97 +/-10.10 0.111% * 0.0751% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.18 A, kept. Peak 2254 (4.37, 2.94, 41.54 ppm): 9 chemical-shift based assignments, quality = 0.355, support = 6.38, residual support = 273.6: T HA LYS+ 58 - HE3 LYS+ 58 3.70 +/- 0.66 58.299% * 98.7467% (0.36 10.00 6.38 273.84) = 99.895% kept T HA ASP- 70 - HE3 LYS+ 58 9.28 +/- 2.93 9.431% * 0.3806% (0.14 10.00 0.02 0.74) = 0.062% HA ALA 65 - HE3 LYS+ 58 15.61 +/- 4.72 12.689% * 0.0649% (0.23 1.00 0.02 0.02) = 0.014% HB2 SER 67 - HE3 LYS+ 58 13.01 +/- 3.94 7.062% * 0.0987% (0.36 1.00 0.02 0.02) = 0.012% T HA ASP- 30 - HE3 LYS+ 58 18.80 +/- 3.74 1.184% * 0.4628% (0.17 10.00 0.02 0.02) = 0.010% HA VAL 4 - HE3 LYS+ 58 15.62 +/- 2.61 1.406% * 0.1230% (0.44 1.00 0.02 0.02) = 0.003% HA LYS+ 66 - HE3 LYS+ 58 13.43 +/- 5.06 7.862% * 0.0190% (0.07 1.00 0.02 0.02) = 0.003% HA ASN 29 - HE3 LYS+ 58 16.60 +/- 3.39 1.827% * 0.0244% (0.09 1.00 0.02 0.02) = 0.001% HA ARG+ 110 - HE3 LYS+ 58 44.41 +/-14.76 0.239% * 0.0798% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 1 structures by 0.18 A, kept. Peak 2255 (4.37, 3.02, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.411, support = 7.78, residual support = 268.9: T HA LYS+ 58 - HE2 LYS+ 58 3.30 +/- 1.20 50.124% * 94.6675% (0.42 10.00 7.93 273.84) = 97.706% kept T HA LYS+ 58 - HB2 ASP- 52 5.37 +/- 0.91 22.437% * 4.9178% (0.04 10.00 1.15 57.46) = 2.272% kept HA ASP- 70 - HE2 LYS+ 58 9.38 +/- 2.66 8.414% * 0.0487% (0.22 1.00 0.02 0.74) = 0.008% HA ALA 65 - HE2 LYS+ 58 15.31 +/- 4.47 6.483% * 0.0341% (0.15 1.00 0.02 0.02) = 0.005% HB2 SER 67 - HE2 LYS+ 58 12.90 +/- 3.69 3.353% * 0.0607% (0.27 1.00 0.02 0.02) = 0.004% HA VAL 4 - HE2 LYS+ 58 15.46 +/- 2.52 1.201% * 0.0966% (0.43 1.00 0.02 0.02) = 0.002% HA ASP- 30 - HE2 LYS+ 58 18.32 +/- 3.61 1.034% * 0.0567% (0.25 1.00 0.02 0.02) = 0.001% HA ARG+ 110 - HE2 LYS+ 58 44.45 +/-14.30 0.234% * 0.0836% (0.37 1.00 0.02 0.02) = 0.000% HA ASP- 70 - HB2 ASP- 52 11.06 +/- 1.97 2.525% * 0.0044% (0.02 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 52 13.97 +/- 1.32 1.162% * 0.0087% (0.04 1.00 0.02 0.02) = 0.000% HB2 SER 67 - HB2 ASP- 52 13.80 +/- 2.38 1.290% * 0.0055% (0.02 1.00 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 52 17.81 +/- 2.87 1.019% * 0.0031% (0.01 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 52 44.72 +/-14.78 0.355% * 0.0076% (0.03 1.00 0.02 0.02) = 0.000% HA ASP- 30 - HB2 ASP- 52 19.62 +/- 1.49 0.372% * 0.0051% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.08 A, kept. Peak 2256 (3.02, 2.94, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 4.35, residual support = 273.8: O T HE2 LYS+ 58 - HE3 LYS+ 58 1.75 +/- 0.00 99.763% * 99.9310% (0.44 10.0 10.00 4.35 273.84) = 100.000% kept HD3 ARG+ 47 - HE3 LYS+ 58 14.59 +/- 1.76 0.197% * 0.0200% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 100 - HE3 LYS+ 58 28.60 +/- 5.88 0.040% * 0.0491% (0.22 1.0 1.00 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 = 4.35, residual support = 273.8: O T HE3 LYS+ 58 - HE2 LYS+ 58 1.75 +/- 0.00 82.429% * 99.3870% (0.43 10.0 10.00 4.35 273.84) = 99.996% kept HE3 LYS+ 58 - HB2 ASP- 52 5.37 +/- 1.68 9.715% * 0.0090% (0.04 1.0 1.00 0.02 57.46) = 0.001% HB2 PHE 51 - HE2 LYS+ 58 8.43 +/- 0.88 0.864% * 0.0994% (0.43 1.0 1.00 0.02 78.66) = 0.001% HB2 ASP- 55 - HE2 LYS+ 58 11.55 +/- 1.85 0.385% * 0.0736% (0.32 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HE2 LYS+ 58 15.82 +/- 4.49 0.328% * 0.0847% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HB2 ASP- 52 5.72 +/- 0.47 2.545% * 0.0090% (0.04 1.0 1.00 0.02 43.03) = 0.000% HB2 ASP- 70 - HE2 LYS+ 58 10.74 +/- 3.26 0.942% * 0.0226% (0.10 1.0 1.00 0.02 0.74) = 0.000% HB2 ASP- 63 - HE2 LYS+ 58 11.54 +/- 3.01 0.931% * 0.0226% (0.10 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HE2 LYS+ 58 20.01 +/- 3.05 0.082% * 0.0994% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HE2 LYS+ 58 16.83 +/- 3.94 0.212% * 0.0226% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 55 - HB2 ASP- 52 9.07 +/- 0.58 0.621% * 0.0067% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HE2 LYS+ 58 37.82 +/-12.21 0.034% * 0.0979% (0.43 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HE2 LYS+ 58 21.37 +/- 2.03 0.051% * 0.0313% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG2 MET 26 - HB2 ASP- 52 16.11 +/- 2.61 0.173% * 0.0077% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - HB2 ASP- 52 12.80 +/- 2.15 0.280% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB2 ASP- 52 21.40 +/- 1.68 0.048% * 0.0090% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 107 - HB2 ASP- 52 38.20 +/-12.80 0.045% * 0.0088% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - HB2 ASP- 52 14.77 +/- 1.64 0.159% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB3 PHE 16 - HB2 ASP- 52 19.11 +/- 1.83 0.072% * 0.0028% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - HB2 ASP- 52 18.03 +/- 1.74 0.084% * 0.0020% (0.01 1.0 1.00 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 = 0.435, support = 6.78, residual support = 264.0: HB2 LYS+ 58 - HE2 LYS+ 58 3.18 +/- 0.91 42.737% * 80.8700% (0.44 7.00 273.84) = 96.194% kept QB GLU- 60 - HE2 LYS+ 58 7.92 +/- 1.66 6.498% * 14.9627% (0.42 1.36 3.15) = 2.706% kept HB2 LEU 50 - HE2 LYS+ 58 6.08 +/- 1.57 11.228% * 2.0495% (0.09 0.89 33.90) = 0.640% kept HB2 LYS+ 58 - HB2 ASP- 52 4.68 +/- 1.18 19.661% * 0.7814% (0.04 0.75 57.46) = 0.428% kept QB LYS+ 32 - HE2 LYS+ 58 14.07 +/- 2.51 2.105% * 0.1694% (0.32 0.02 0.02) = 0.010% HB2 LYS+ 69 - HE2 LYS+ 58 11.67 +/- 2.89 1.607% * 0.2153% (0.41 0.02 0.30) = 0.010% HB VAL 82 - HE2 LYS+ 58 15.98 +/- 1.42 0.452% * 0.1694% (0.32 0.02 0.02) = 0.002% HG3 PRO 17 - HE2 LYS+ 58 17.43 +/- 2.72 0.403% * 0.1782% (0.34 0.02 0.02) = 0.002% QB GLU- 60 - HB2 ASP- 52 9.74 +/- 1.35 2.170% * 0.0199% (0.04 0.02 0.02) = 0.001% QB GLU- 98 - HE2 LYS+ 58 21.33 +/- 4.98 0.273% * 0.1509% (0.29 0.02 0.02) = 0.001% QB GLU- 89 - HE2 LYS+ 58 17.35 +/- 2.22 0.388% * 0.0959% (0.18 0.02 0.02) = 0.001% HB VAL 39 - HE2 LYS+ 58 21.62 +/- 2.70 0.305% * 0.1135% (0.22 0.02 0.02) = 0.001% HG3 GLU- 3 - HE2 LYS+ 58 15.18 +/- 1.83 0.683% * 0.0462% (0.09 0.02 0.02) = 0.001% HB2 LEU 50 - HB2 ASP- 52 6.29 +/- 0.82 6.814% * 0.0042% (0.01 0.02 6.88) = 0.001% HB2 LYS+ 69 - HB2 ASP- 52 11.92 +/- 2.22 1.192% * 0.0195% (0.04 0.02 0.02) = 0.001% HG3 PRO 17 - HB2 ASP- 52 14.57 +/- 2.45 0.673% * 0.0161% (0.03 0.02 0.02) = 0.000% QB GLU- 101 - HE2 LYS+ 58 25.19 +/- 6.46 0.163% * 0.0648% (0.12 0.02 0.02) = 0.000% QB LYS+ 32 - HB2 ASP- 52 15.14 +/- 1.96 0.608% * 0.0153% (0.03 0.02 0.02) = 0.000% HB VAL 82 - HB2 ASP- 52 16.59 +/- 1.21 0.384% * 0.0153% (0.03 0.02 0.02) = 0.000% HG3 GLU- 3 - HB2 ASP- 52 13.40 +/- 0.98 0.802% * 0.0042% (0.01 0.02 0.02) = 0.000% QB GLU- 89 - HB2 ASP- 52 17.83 +/- 2.08 0.326% * 0.0087% (0.02 0.02 0.02) = 0.000% HB VAL 39 - HB2 ASP- 52 21.39 +/- 1.84 0.236% * 0.0103% (0.02 0.02 0.02) = 0.000% QB GLU- 98 - HB2 ASP- 52 22.14 +/- 4.87 0.165% * 0.0136% (0.03 0.02 0.02) = 0.000% QB GLU- 101 - HB2 ASP- 52 25.60 +/- 6.94 0.128% * 0.0059% (0.01 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.04 A, kept. Peak 2259 (1.57, 3.02, 41.54 ppm): 24 chemical-shift based assignments, quality = 0.311, support = 6.17, residual support = 271.2: O QD LYS+ 58 - HE2 LYS+ 58 2.44 +/- 0.12 39.384% * 66.4044% (0.32 10.0 1.00 6.15 273.84) = 90.338% kept HB3 LYS+ 58 - HE2 LYS+ 58 3.91 +/- 0.73 14.542% * 15.8133% (0.23 1.0 1.00 6.73 273.84) = 7.943% kept HB2 LEU 57 - HE2 LYS+ 58 7.97 +/- 1.21 1.598% * 14.5110% (0.23 1.0 1.00 6.03 191.22) = 0.801% kept HB3 LYS+ 58 - HB2 ASP- 52 4.07 +/- 0.97 16.618% * 0.8488% (0.02 1.0 1.00 4.00 57.46) = 0.487% kept QD LYS+ 58 - HB2 ASP- 52 3.95 +/- 1.37 18.853% * 0.6415% (0.03 1.0 1.00 2.14 57.46) = 0.418% kept T HG3 LYS+ 34 - HE2 LYS+ 58 18.41 +/- 4.24 0.185% * 0.8201% (0.40 1.0 10.00 0.02 0.02) = 0.005% QD LYS+ 69 - HE2 LYS+ 58 10.68 +/- 2.20 0.663% * 0.0820% (0.40 1.0 1.00 0.02 0.30) = 0.002% T QB ARG+ 115 - HE2 LYS+ 58 51.30 +/-15.11 0.080% * 0.5547% (0.27 1.0 10.00 0.02 0.02) = 0.002% HB3 LYS+ 69 - HE2 LYS+ 58 11.39 +/- 2.90 0.625% * 0.0376% (0.18 1.0 1.00 0.02 0.30) = 0.001% QD LYS+ 66 - HE2 LYS+ 58 9.81 +/- 2.94 1.493% * 0.0141% (0.07 1.0 1.00 0.02 0.02) = 0.001% HG LEU 61 - HE2 LYS+ 58 11.38 +/- 2.64 0.723% * 0.0282% (0.14 1.0 1.00 0.02 0.02) = 0.001% HG2 ARG+ 47 - HE2 LYS+ 58 13.45 +/- 1.58 0.268% * 0.0628% (0.30 1.0 1.00 0.02 0.02) = 0.001% HB3 GLN 49 - HE2 LYS+ 58 9.61 +/- 1.43 0.873% * 0.0160% (0.08 1.0 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 47 - HB2 ASP- 52 14.71 +/- 1.49 0.210% * 0.0568% (0.03 1.0 10.00 0.02 0.02) = 0.000% QD LYS+ 69 - HB2 ASP- 52 10.55 +/- 1.98 0.819% * 0.0074% (0.04 1.0 1.00 0.02 0.02) = 0.000% T QB ARG+ 115 - HB2 ASP- 52 51.78 +/-15.28 0.102% * 0.0501% (0.02 1.0 10.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HE2 LYS+ 58 18.91 +/- 3.04 0.130% * 0.0282% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 57 - HB2 ASP- 52 8.89 +/- 0.56 0.825% * 0.0043% (0.02 1.0 1.00 0.02 23.87) = 0.000% HB3 LYS+ 69 - HB2 ASP- 52 11.45 +/- 2.12 0.525% * 0.0034% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 49 - HB2 ASP- 52 10.33 +/- 0.81 0.550% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 ASP- 52 18.29 +/- 2.22 0.106% * 0.0074% (0.04 1.0 1.00 0.02 0.02) = 0.000% HG LEU 61 - HB2 ASP- 52 14.12 +/- 1.83 0.245% * 0.0026% (0.01 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 ASP- 52 12.41 +/- 2.02 0.463% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB2 ASP- 52 17.33 +/- 1.39 0.120% * 0.0026% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.268, support = 6.07, residual support = 268.3: O HG2 LYS+ 58 - HE2 LYS+ 58 3.18 +/- 0.67 26.268% * 50.9055% (0.17 10.0 5.75 273.84) = 59.622% kept HB3 LYS+ 58 - HE2 LYS+ 58 3.91 +/- 0.73 18.604% * 45.6190% (0.44 1.0 6.73 273.84) = 37.840% kept HB3 LYS+ 58 - HB2 ASP- 52 4.07 +/- 0.97 17.013% * 2.4486% (0.04 1.0 4.00 57.46) = 1.857% kept HG2 LYS+ 58 - HB2 ASP- 52 3.50 +/- 1.10 25.824% * 0.5748% (0.02 1.0 2.50 57.46) = 0.662% kept HG3 LYS+ 66 - HE2 LYS+ 58 10.96 +/- 3.61 4.469% * 0.0338% (0.11 1.0 0.02 0.02) = 0.007% HG2 ARG+ 78 - HE2 LYS+ 58 11.58 +/- 1.08 0.603% * 0.1329% (0.43 1.0 0.02 0.02) = 0.004% HG13 ILE 9 - HE2 LYS+ 58 16.16 +/- 3.34 0.539% * 0.1356% (0.44 1.0 0.02 0.02) = 0.003% HG12 ILE 79 - HE2 LYS+ 58 10.39 +/- 2.14 1.345% * 0.0463% (0.15 1.0 0.02 0.02) = 0.003% HG2 ARG+ 78 - HB2 ASP- 52 8.61 +/- 1.04 1.885% * 0.0120% (0.04 1.0 0.02 2.75) = 0.001% QB ALA 13 - HE2 LYS+ 58 17.81 +/- 2.11 0.190% * 0.0660% (0.22 1.0 0.02 0.02) = 0.001% HG13 ILE 9 - HB2 ASP- 52 14.49 +/- 2.97 0.819% * 0.0123% (0.04 1.0 0.02 0.02) = 0.000% HG12 ILE 79 - HB2 ASP- 52 8.83 +/- 1.15 1.902% * 0.0042% (0.01 1.0 0.02 0.14) = 0.000% QB ALA 13 - HB2 ASP- 52 17.60 +/- 1.56 0.203% * 0.0060% (0.02 1.0 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB2 ASP- 52 13.57 +/- 1.97 0.336% * 0.0031% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.418, support = 6.22, residual support = 271.7: O HG3 LYS+ 58 - HE2 LYS+ 58 3.14 +/- 0.60 27.560% * 84.0182% (0.44 10.0 6.20 273.84) = 89.174% kept HB3 LYS+ 58 - HE2 LYS+ 58 3.91 +/- 0.73 17.820% * 14.3677% (0.23 1.0 6.73 273.84) = 9.860% kept HB3 LYS+ 58 - HB2 ASP- 52 4.07 +/- 0.97 19.471% * 0.7712% (0.02 1.0 4.00 57.46) = 0.578% kept HG3 LYS+ 58 - HB2 ASP- 52 3.34 +/- 1.09 26.447% * 0.3719% (0.04 1.0 0.98 57.46) = 0.379% kept HB3 LEU 28 - HE2 LYS+ 58 12.32 +/- 3.54 2.896% * 0.0377% (0.20 1.0 0.02 0.02) = 0.004% HG2 LYS+ 20 - HE2 LYS+ 58 17.39 +/- 3.06 0.332% * 0.0833% (0.44 1.0 0.02 0.02) = 0.001% HB3 LEU 35 - HE2 LYS+ 58 17.47 +/- 2.92 0.334% * 0.0702% (0.37 1.0 0.02 0.02) = 0.001% HG12 ILE 48 - HE2 LYS+ 58 12.60 +/- 2.44 0.921% * 0.0166% (0.09 1.0 0.02 0.14) = 0.001% QG2 THR 10 - HE2 LYS+ 58 12.73 +/- 1.52 0.489% * 0.0281% (0.15 1.0 0.02 0.02) = 0.001% HB2 LYS+ 20 - HE2 LYS+ 58 16.49 +/- 2.66 0.330% * 0.0377% (0.20 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - HE2 LYS+ 58 19.00 +/- 2.57 0.178% * 0.0442% (0.23 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HE2 LYS+ 58 13.63 +/- 1.70 0.370% * 0.0147% (0.08 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HE2 LYS+ 58 19.66 +/- 5.03 0.194% * 0.0147% (0.08 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HE2 LYS+ 58 64.74 +/-16.35 0.035% * 0.0702% (0.37 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HE2 LYS+ 58 37.43 +/-13.08 0.123% * 0.0147% (0.08 1.0 0.02 0.02) = 0.000% HG2 LYS+ 20 - HB2 ASP- 52 15.92 +/- 1.51 0.233% * 0.0075% (0.04 1.0 0.02 0.02) = 0.000% QG2 THR 10 - HB2 ASP- 52 12.65 +/- 1.29 0.435% * 0.0025% (0.01 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HB2 ASP- 52 14.74 +/- 1.98 0.310% * 0.0034% (0.02 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HB2 ASP- 52 14.75 +/- 1.32 0.306% * 0.0034% (0.02 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - HB2 ASP- 52 17.43 +/- 2.18 0.163% * 0.0063% (0.03 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - HB2 ASP- 52 16.94 +/- 1.28 0.185% * 0.0040% (0.02 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - HB2 ASP- 52 13.96 +/- 0.83 0.281% * 0.0015% (0.01 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - HB2 ASP- 52 15.09 +/- 1.36 0.234% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HB2 ASP- 52 65.35 +/-16.54 0.042% * 0.0063% (0.03 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HB2 ASP- 52 37.76 +/-13.46 0.161% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HB2 ASP- 52 20.81 +/- 4.90 0.150% * 0.0013% (0.01 1.0 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.793, support = 6.19, residual support = 259.3: O HB2 LYS+ 58 - QD LYS+ 58 2.58 +/- 0.41 38.256% * 77.2053% (0.80 10.0 6.47 273.84) = 94.128% kept HB VAL 82 - HG2 ARG+ 47 4.74 +/- 1.25 15.151% * 5.7780% (0.82 1.0 1.46 36.70) = 2.790% kept HB2 LEU 50 - QD LYS+ 58 5.38 +/- 1.11 5.580% * 7.3564% (0.49 1.0 3.14 33.90) = 1.308% kept QB GLU- 60 - HG2 ARG+ 47 4.70 +/- 2.69 25.678% * 1.3098% (0.50 1.0 0.54 0.18) = 1.072% kept QB GLU- 60 - QD LYS+ 58 7.37 +/- 1.38 2.876% * 6.8509% (0.56 1.0 2.54 3.15) = 0.628% kept QB LYS+ 32 - HG2 ARG+ 47 7.64 +/- 2.45 2.509% * 0.7786% (0.82 1.0 0.20 0.02) = 0.062% HB2 LYS+ 69 - QD LYS+ 58 9.60 +/- 2.26 1.640% * 0.0504% (0.52 1.0 0.02 0.30) = 0.003% HB2 LEU 50 - HG2 ARG+ 47 9.62 +/- 1.43 0.965% * 0.0421% (0.44 1.0 0.02 0.02) = 0.001% QB LYS+ 32 - QD LYS+ 58 12.76 +/- 1.81 0.454% * 0.0882% (0.92 1.0 0.02 0.02) = 0.001% HG2 LYS+ 32 - HG2 ARG+ 47 9.68 +/- 2.26 1.018% * 0.0329% (0.34 1.0 0.02 0.02) = 0.001% HG3 PRO 17 - HG2 ARG+ 47 14.32 +/- 2.56 0.384% * 0.0798% (0.83 1.0 0.02 0.02) = 0.001% HB2 LYS+ 58 - HG2 ARG+ 47 12.46 +/- 1.83 0.396% * 0.0694% (0.72 1.0 0.02 0.02) = 0.001% QB GLU- 89 - HG2 ARG+ 47 8.53 +/- 2.30 2.518% * 0.0108% (0.11 1.0 0.02 0.02) = 0.001% HG3 PRO 17 - QD LYS+ 58 15.50 +/- 2.19 0.260% * 0.0888% (0.92 1.0 0.02 0.02) = 0.001% HB VAL 82 - QD LYS+ 58 14.75 +/- 1.29 0.215% * 0.0882% (0.92 1.0 0.02 0.02) = 0.001% HG2 LYS+ 32 - QD LYS+ 58 13.95 +/- 2.18 0.421% * 0.0366% (0.38 1.0 0.02 0.02) = 0.000% QB GLU- 98 - HG2 ARG+ 47 15.20 +/- 3.82 0.534% * 0.0222% (0.23 1.0 0.02 0.02) = 0.000% QB GLU- 98 - QD LYS+ 58 19.23 +/- 4.34 0.271% * 0.0247% (0.26 1.0 0.02 0.02) = 0.000% HB VAL 39 - HG2 ARG+ 47 12.21 +/- 1.47 0.434% * 0.0140% (0.15 1.0 0.02 0.02) = 0.000% HB2 LYS+ 69 - HG2 ARG+ 47 18.23 +/- 1.85 0.106% * 0.0453% (0.47 1.0 0.02 0.02) = 0.000% QB GLU- 89 - QD LYS+ 58 15.86 +/- 2.22 0.230% * 0.0120% (0.13 1.0 0.02 0.02) = 0.000% HB VAL 39 - QD LYS+ 58 19.52 +/- 1.59 0.104% * 0.0156% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 2.80 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 = 0.686, support = 6.0, residual support = 252.7: O HG3 LYS+ 58 - QD LYS+ 58 2.31 +/- 0.15 25.025% * 54.0317% (0.92 10.0 6.43 273.84) = 64.542% kept O HG3 ARG+ 47 - HG2 ARG+ 47 1.75 +/- 0.00 55.347% * 8.5005% (0.15 10.0 4.52 204.45) = 22.457% kept O HB3 LYS+ 58 - QD LYS+ 58 3.37 +/- 0.19 8.096% * 27.4606% (0.47 10.0 5.98 273.84) = 10.612% kept QG2 THR 10 - HG2 ARG+ 47 4.23 +/- 1.19 6.752% * 7.0293% (0.28 1.0 8.66 40.62) = 2.265% kept HG12 ILE 48 - HG2 ARG+ 47 6.93 +/- 0.84 1.042% * 2.4115% (0.16 1.0 5.02 55.19) = 0.120% kept HB3 LEU 35 - HG2 ARG+ 47 10.18 +/- 1.91 0.381% * 0.0405% (0.69 1.0 0.02 0.02) = 0.001% HB3 LEU 28 - QD LYS+ 58 11.12 +/- 2.61 0.606% * 0.0242% (0.41 1.0 0.02 0.02) = 0.001% HG2 LYS+ 20 - HG2 ARG+ 47 12.55 +/- 1.91 0.186% * 0.0481% (0.82 1.0 0.02 0.02) = 0.000% HG3 LYS+ 58 - HG2 ARG+ 47 12.99 +/- 1.64 0.161% * 0.0485% (0.83 1.0 0.02 0.02) = 0.000% HB3 LEU 28 - HG2 ARG+ 47 10.71 +/- 1.72 0.339% * 0.0218% (0.37 1.0 0.02 0.14) = 0.000% HG2 LYS+ 20 - QD LYS+ 58 15.37 +/- 2.18 0.114% * 0.0536% (0.92 1.0 0.02 0.02) = 0.000% HB3 LYS+ 58 - HG2 ARG+ 47 11.73 +/- 1.72 0.228% * 0.0247% (0.42 1.0 0.02 0.02) = 0.000% HB3 LEU 35 - QD LYS+ 58 15.79 +/- 2.01 0.094% * 0.0451% (0.77 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - HG2 ARG+ 47 12.80 +/- 1.73 0.183% * 0.0218% (0.37 1.0 0.02 0.02) = 0.000% QG2 THR 10 - QD LYS+ 58 11.64 +/- 1.16 0.209% * 0.0181% (0.31 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - HG2 ARG+ 47 12.54 +/- 3.20 0.346% * 0.0085% (0.15 1.0 0.02 0.02) = 0.000% HB2 LYS+ 20 - QD LYS+ 58 14.55 +/- 1.68 0.117% * 0.0242% (0.41 1.0 0.02 0.02) = 0.000% HG12 ILE 48 - QD LYS+ 58 11.52 +/- 1.34 0.234% * 0.0107% (0.18 1.0 0.02 0.14) = 0.000% HB3 LYS+ 21 - QD LYS+ 58 16.53 +/- 1.82 0.078% * 0.0284% (0.49 1.0 0.02 0.02) = 0.000% HG3 ARG+ 47 - QD LYS+ 58 12.60 +/- 1.50 0.172% * 0.0095% (0.16 1.0 0.02 0.02) = 0.000% HB3 LYS+ 21 - HG2 ARG+ 47 18.22 +/- 1.43 0.053% * 0.0255% (0.44 1.0 0.02 0.02) = 0.000% QG LYS+ 92 - QD LYS+ 58 17.86 +/- 4.50 0.122% * 0.0095% (0.16 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - QD LYS+ 58 57.76 +/-14.70 0.018% * 0.0451% (0.77 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - QD LYS+ 58 33.36 +/-11.55 0.054% * 0.0095% (0.16 1.0 0.02 0.02) = 0.000% QG LYS+ 109 - HG2 ARG+ 47 33.05 +/- 9.93 0.039% * 0.0085% (0.15 1.0 0.02 0.02) = 0.000% QG LYS+ 120 - HG2 ARG+ 47 61.39 +/-12.93 0.003% * 0.0405% (0.69 1.0 0.02 0.02) = 0.000% Distance limit 2.53 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 = 3.07, residual support = 20.3: QE TYR 77 - HE3 LYS+ 58 5.92 +/- 1.11 100.000% *100.0000% (0.42 3.07 20.26) = 100.000% kept Distance limit 4.90 A violated in 6 structures by 1.09 A, kept. Peak 2265 (6.83, 3.02, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.327, support = 3.26, residual support = 17.7: T QE TYR 77 - HE2 LYS+ 58 5.83 +/- 1.28 22.063% * 91.7131% (0.42 10.00 3.30 20.26) = 75.804% kept T QE TYR 77 - HB2 ASP- 52 2.74 +/- 1.09 77.937% * 8.2869% (0.04 10.00 3.12 9.58) = 24.196% kept Distance limit 4.48 A violated in 0 structures by 0.04 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 = 0.372, support = 6.86, residual support = 203.4: O T HA ARG+ 47 - HG2 ARG+ 47 3.39 +/- 0.34 65.355% * 91.5567% (0.37 10.0 10.00 6.90 204.45) = 99.472% kept HA LEU 61 - HG2 ARG+ 47 7.53 +/- 1.77 9.505% * 1.2594% (0.21 1.0 1.00 0.49 3.66) = 0.199% kept HA SER 67 - QD LYS+ 58 10.67 +/- 3.36 8.780% * 1.1215% (0.23 1.0 1.00 0.40 0.02) = 0.164% kept T HA ASP- 15 - HG2 ARG+ 47 11.94 +/- 2.60 3.143% * 1.9318% (0.79 1.0 10.00 0.02 0.02) = 0.101% kept T HA ARG+ 47 - QD LYS+ 58 12.89 +/- 0.95 1.310% * 1.0192% (0.41 1.0 10.00 0.02 0.02) = 0.022% T HA ASP- 15 - QD LYS+ 58 17.91 +/- 1.93 0.574% * 2.1505% (0.87 1.0 10.00 0.02 0.02) = 0.021% HA PRO 17 - HG2 ARG+ 47 12.12 +/- 2.04 2.240% * 0.1706% (0.69 1.0 1.00 0.02 0.02) = 0.006% HA THR 42 - HG2 ARG+ 47 12.11 +/- 1.74 1.944% * 0.1635% (0.67 1.0 1.00 0.02 0.02) = 0.005% HA LEU 61 - QD LYS+ 58 9.91 +/- 1.70 3.490% * 0.0567% (0.23 1.0 1.00 0.02 0.02) = 0.003% HA PRO 17 - QD LYS+ 58 15.12 +/- 1.19 0.842% * 0.1899% (0.77 1.0 1.00 0.02 0.02) = 0.003% HA TRP 117 - QD LYS+ 58 55.94 +/-16.25 1.522% * 0.0775% (0.32 1.0 1.00 0.02 0.02) = 0.002% HA THR 42 - QD LYS+ 58 20.62 +/- 1.87 0.342% * 0.1820% (0.74 1.0 1.00 0.02 0.02) = 0.001% HA SER 67 - HG2 ARG+ 47 15.49 +/- 2.41 0.886% * 0.0509% (0.21 1.0 1.00 0.02 0.02) = 0.001% HA TRP 117 - HG2 ARG+ 47 58.95 +/-13.61 0.066% * 0.0697% (0.28 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.08 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 = 0.781, support = 3.34, residual support = 19.0: QE TYR 77 - QD LYS+ 58 4.17 +/- 0.92 71.264% * 81.2765% (0.80 3.49 20.26) = 93.216% kept HE22 GLN 56 - QD LYS+ 58 8.28 +/- 2.25 23.235% * 18.0519% (0.49 1.28 1.77) = 6.750% kept QE TYR 77 - HG2 ARG+ 47 13.99 +/- 2.17 4.068% * 0.4180% (0.72 0.02 0.02) = 0.027% HE22 GLN 56 - HG2 ARG+ 47 16.61 +/- 2.45 1.433% * 0.2535% (0.44 0.02 0.02) = 0.006% Distance limit 4.42 A violated in 0 structures by 0.17 A, kept. Peak 2270 (9.49, 1.58, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.91, support = 9.23, residual support = 269.2: HN LYS+ 58 - QD LYS+ 58 4.30 +/- 0.46 71.939% * 92.7625% (0.92 9.37 273.84) = 98.032% kept HN THR 10 - HG2 ARG+ 47 8.05 +/- 1.56 18.969% * 6.9919% (0.28 2.30 40.62) = 1.948% kept HN LYS+ 58 - HG2 ARG+ 47 10.46 +/- 1.61 6.499% * 0.1780% (0.83 0.02 0.02) = 0.017% HN THR 10 - QD LYS+ 58 13.87 +/- 1.07 2.592% * 0.0677% (0.32 0.02 0.02) = 0.003% Distance limit 4.51 A violated in 0 structures by 0.05 A, kept. Peak 2271 (8.23, 1.58, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.77, support = 4.95, residual support = 54.2: HN ASP- 52 - QD LYS+ 58 4.48 +/- 1.16 53.771% * 86.3637% (0.80 5.13 57.46) = 94.185% kept HN ASP- 70 - QD LYS+ 58 8.37 +/- 2.51 24.737% * 11.4074% (0.26 2.11 0.74) = 5.723% kept HN ASP- 93 - HG2 ARG+ 47 13.74 +/- 3.92 6.271% * 0.2397% (0.57 0.02 0.02) = 0.030% HN ASP- 90 - HG2 ARG+ 47 10.66 +/- 1.88 5.972% * 0.1699% (0.40 0.02 0.02) = 0.021% HN ASP- 52 - HG2 ARG+ 47 13.71 +/- 1.45 2.345% * 0.3027% (0.72 0.02 0.02) = 0.014% HN ASP- 93 - QD LYS+ 58 19.84 +/- 5.14 1.945% * 0.2669% (0.64 0.02 0.02) = 0.011% HN ARG+ 115 - QD LYS+ 58 50.39 +/-15.20 1.765% * 0.1199% (0.29 0.02 0.02) = 0.004% HN THR 111 - QD LYS+ 58 41.11 +/-12.90 0.490% * 0.3877% (0.92 0.02 0.02) = 0.004% HN ASP- 90 - QD LYS+ 58 19.20 +/- 1.96 0.887% * 0.1891% (0.45 0.02 0.02) = 0.003% HN ASP- 70 - HG2 ARG+ 47 16.18 +/- 2.01 1.426% * 0.0970% (0.23 0.02 0.02) = 0.003% HN THR 111 - HG2 ARG+ 47 41.92 +/-10.12 0.239% * 0.3482% (0.83 0.02 0.02) = 0.002% HN ARG+ 115 - HG2 ARG+ 47 52.68 +/-12.26 0.152% * 0.1077% (0.26 0.02 0.02) = 0.000% Distance limit 4.93 A violated in 0 structures by 0.05 A, kept. Peak 2272 (8.37, 1.58, 27.63 ppm): 16 chemical-shift based assignments, quality = 0.616, support = 3.33, residual support = 30.2: HN LEU 50 - QD LYS+ 58 5.81 +/- 0.66 30.710% * 83.1151% (0.64 3.66 33.90) = 88.953% kept HN THR 11 - HG2 ARG+ 47 6.94 +/- 1.56 23.980% * 12.6151% (0.47 0.75 0.70) = 10.543% kept HN LEU 50 - HG2 ARG+ 47 7.90 +/- 1.71 20.577% * 0.4082% (0.57 0.02 0.02) = 0.293% kept HN ASN 88 - HG2 ARG+ 47 9.02 +/- 1.79 10.849% * 0.1652% (0.23 0.02 0.02) = 0.062% HN VAL 4 - QD LYS+ 58 14.65 +/- 1.68 2.096% * 0.5932% (0.83 0.02 0.02) = 0.043% HN THR 11 - QD LYS+ 58 14.93 +/- 1.07 1.833% * 0.3745% (0.52 0.02 0.02) = 0.024% HN ASP- 104 - HG2 ARG+ 47 25.08 +/- 7.30 0.975% * 0.5889% (0.82 0.02 0.02) = 0.020% HN ASP- 104 - QD LYS+ 58 28.03 +/- 8.21 0.720% * 0.6556% (0.92 0.02 0.02) = 0.016% HN VAL 4 - HG2 ARG+ 47 21.30 +/- 1.17 0.640% * 0.5329% (0.75 0.02 0.02) = 0.012% HN GLU- 3 - QD LYS+ 58 15.38 +/- 2.08 1.862% * 0.1309% (0.18 0.02 0.02) = 0.008% HN ASP- 105 - HG2 ARG+ 47 27.24 +/- 7.94 1.008% * 0.1652% (0.23 0.02 0.02) = 0.006% HN ASN 88 - QD LYS+ 58 19.18 +/- 1.76 0.860% * 0.1839% (0.26 0.02 0.02) = 0.006% HN GLU- 98 - HG2 ARG+ 47 17.34 +/- 3.64 1.639% * 0.0804% (0.11 0.02 0.02) = 0.005% HN ASP- 105 - QD LYS+ 58 29.66 +/- 8.82 0.647% * 0.1839% (0.26 0.02 0.02) = 0.004% HN GLU- 98 - QD LYS+ 58 21.87 +/- 4.59 1.038% * 0.0895% (0.13 0.02 0.02) = 0.003% HN GLU- 3 - HG2 ARG+ 47 22.23 +/- 1.39 0.567% * 0.1176% (0.16 0.02 0.02) = 0.002% Distance limit 4.99 A violated in 0 structures by 0.21 A, kept. Peak 2273 (5.14, 1.33, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 5.52, residual support = 78.6: HA PHE 51 - HG3 LYS+ 58 3.95 +/- 0.86 92.426% * 99.5992% (0.91 5.52 78.66) = 99.980% kept HA LEU 7 - HG3 LYS+ 58 11.38 +/- 0.97 5.796% * 0.2855% (0.72 0.02 0.02) = 0.018% HA THR 11 - HG3 LYS+ 58 16.46 +/- 1.23 1.778% * 0.1153% (0.29 0.02 0.02) = 0.002% Distance limit 4.59 A violated in 1 structures by 0.14 A, kept. Peak 2274 (6.85, 1.33, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.622, support = 3.28, residual support = 18.8: QE TYR 77 - HG3 LYS+ 58 4.29 +/- 0.84 76.616% * 77.5970% (0.61 3.49 20.26) = 91.902% kept HE22 GLN 56 - HG3 LYS+ 58 8.81 +/- 2.30 23.384% * 22.4030% (0.72 0.85 1.77) = 8.098% kept Distance limit 4.33 A violated in 0 structures by 0.22 A, kept. Peak 2275 (8.23, 1.33, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.813, support = 6.77, residual support = 56.6: HN ASP- 52 - HG3 LYS+ 58 3.48 +/- 1.16 77.067% * 93.5756% (0.82 6.85 57.46) = 98.529% kept HN ASP- 70 - HG3 LYS+ 58 10.28 +/- 2.55 18.954% * 5.6438% (0.26 1.29 0.74) = 1.462% kept HN ASP- 93 - HG3 LYS+ 58 21.53 +/- 5.52 1.230% * 0.2162% (0.65 0.02 0.02) = 0.004% HN ARG+ 115 - HG3 LYS+ 58 56.22 +/-16.80 1.698% * 0.0971% (0.29 0.02 0.02) = 0.002% HN THR 111 - HG3 LYS+ 58 45.76 +/-14.23 0.448% * 0.3140% (0.94 0.02 0.02) = 0.002% HN ASP- 90 - HG3 LYS+ 58 20.55 +/- 1.93 0.602% * 0.1532% (0.46 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.08 A, kept. Peak 2276 (9.49, 1.33, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 9.86, residual support = 273.8: HN LYS+ 58 - HG3 LYS+ 58 3.46 +/- 0.43 98.191% * 99.9307% (0.94 9.86 273.84) = 99.999% kept HN THR 10 - HG3 LYS+ 58 13.98 +/- 1.21 1.809% * 0.0693% (0.32 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.02 A, kept. Peak 2277 (5.14, 1.42, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 5.29, residual support = 78.7: T HA PHE 51 - HG2 LYS+ 58 4.32 +/- 0.71 91.218% * 99.8890% (0.91 10.00 5.29 78.66) = 99.993% kept HA LEU 7 - HG2 LYS+ 58 11.27 +/- 0.99 6.858% * 0.0791% (0.72 1.00 0.02 0.02) = 0.006% HA THR 11 - HG2 LYS+ 58 16.47 +/- 1.14 1.924% * 0.0319% (0.29 1.00 0.02 0.02) = 0.001% Distance limit 4.67 A violated in 0 structures by 0.13 A, kept. Peak 2278 (6.85, 1.42, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.625, support = 3.25, residual support = 18.2: QE TYR 77 - HG2 LYS+ 58 4.06 +/- 0.94 76.076% * 71.9659% (0.61 3.51 20.26) = 89.087% kept HE22 GLN 56 - HG2 LYS+ 58 9.19 +/- 2.44 23.924% * 28.0341% (0.72 1.16 1.77) = 10.913% kept Distance limit 4.38 A violated in 0 structures by 0.15 A, kept. Peak 2279 (8.23, 1.42, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.811, support = 6.39, residual support = 56.4: HN ASP- 52 - HG2 LYS+ 58 3.93 +/- 0.83 76.478% * 92.0296% (0.82 6.48 57.46) = 98.130% kept HN ASP- 70 - HG2 LYS+ 58 9.81 +/- 2.89 18.609% * 7.1586% (0.26 1.57 0.74) = 1.857% kept HN ASP- 93 - HG2 LYS+ 58 21.33 +/- 5.84 2.222% * 0.2249% (0.65 0.02 0.02) = 0.007% HN THR 111 - HG2 LYS+ 58 45.68 +/-14.21 0.466% * 0.3266% (0.94 0.02 0.02) = 0.002% HN ARG+ 115 - HG2 LYS+ 58 56.18 +/-16.67 1.474% * 0.1010% (0.29 0.02 0.02) = 0.002% HN ASP- 90 - HG2 LYS+ 58 20.47 +/- 2.37 0.751% * 0.1593% (0.46 0.02 0.02) = 0.002% Distance limit 4.55 A violated in 0 structures by 0.04 A, kept. Peak 2280 (9.49, 1.42, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 9.11, residual support = 273.8: HN LYS+ 58 - HG2 LYS+ 58 3.61 +/- 0.75 97.711% * 99.9250% (0.94 9.11 273.84) = 99.998% kept HN THR 10 - HG2 LYS+ 58 13.99 +/- 1.13 2.289% * 0.0750% (0.32 0.02 0.02) = 0.002% Distance limit 4.11 A violated in 0 structures by 0.08 A, kept. Peak 2281 (6.89, 1.45, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.639, support = 8.86, residual support = 96.7: HN GLY 59 - HB3 LYS+ 58 3.34 +/- 0.36 80.508% * 90.8935% (0.65 9.03 99.01) = 97.632% kept HE22 GLN 56 - HB3 LYS+ 58 9.05 +/- 2.18 19.492% * 9.1065% (0.28 2.12 1.77) = 2.368% kept Distance limit 4.29 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 = 10.0, residual support = 273.8: O HN LYS+ 58 - HB3 LYS+ 58 2.32 +/- 0.31 99.347% * 99.9658% (0.81 10.0 10.03 273.84) = 100.000% kept HN THR 10 - HB3 LYS+ 58 13.08 +/- 1.59 0.653% * 0.0342% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.10 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 = 10.8, residual support = 273.8: O HN LYS+ 58 - HB2 LYS+ 58 3.33 +/- 0.36 98.620% * 99.9658% (0.81 10.0 10.78 273.84) = 100.000% kept HN THR 10 - HB2 LYS+ 58 14.30 +/- 1.75 1.380% * 0.0342% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.419, support = 0.02, residual support = 0.02: HN LYS+ 20 - HB2 LYS+ 58 14.99 +/- 1.63 26.745% * 50.0823% (0.56 0.02 0.02) = 43.916% kept HN LYS+ 32 - HB2 LYS+ 58 14.42 +/- 2.06 31.034% * 35.4890% (0.39 0.02 0.02) = 36.111% kept HN ALA 81 - HB2 LYS+ 58 12.67 +/- 1.20 42.221% * 14.4287% (0.16 0.02 0.02) = 19.974% kept Distance limit 4.31 A violated in 20 structures by 6.94 A, eliminated. Peak unassigned. Peak 2285 (6.89, 1.86, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.641, support = 9.59, residual support = 97.2: HN GLY 59 - HB2 LYS+ 58 3.67 +/- 0.52 78.708% * 93.2975% (0.65 9.74 99.01) = 98.094% kept HE22 GLN 56 - HB2 LYS+ 58 9.21 +/- 2.42 21.292% * 6.7025% (0.28 1.64 1.77) = 1.906% kept Distance limit 4.42 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 = 12.4, residual support = 273.8: O HN LYS+ 58 - HA LYS+ 58 2.87 +/- 0.03 99.223% * 99.9658% (0.70 10.0 12.38 273.84) = 100.000% kept HN THR 10 - HA LYS+ 58 14.93 +/- 1.49 0.777% * 0.0342% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.372, support = 10.1, residual support = 94.3: O HN GLY 59 - HA LYS+ 58 3.56 +/- 0.06 73.031% * 87.8374% (0.37 10.0 10.49 99.01) = 95.135% kept HE22 GLN 56 - HA LYS+ 58 7.18 +/- 2.26 26.969% * 12.1626% (0.43 1.0 2.40 1.77) = 4.865% kept Distance limit 3.96 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 = 4.93, residual support = 26.2: O HN GLY 59 - HA1 GLY 59 2.88 +/- 0.06 96.040% * 91.2666% (0.50 10.0 4.94 26.26) = 99.607% kept HE22 GLN 56 - HA1 GLY 59 10.89 +/- 2.46 3.960% * 8.7334% (0.57 1.0 1.66 0.12) = 0.393% kept Distance limit 3.58 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 = 0.942, support = 3.92, residual support = 28.3: O HN GLU- 60 - HA1 GLY 59 3.39 +/- 0.17 93.192% * 99.7908% (0.94 10.0 3.92 28.34) = 99.993% kept HN LEU 68 - HA1 GLY 59 11.32 +/- 3.15 5.191% * 0.0996% (0.94 1.0 0.02 0.02) = 0.006% HN ASN 12 - HA1 GLY 59 16.50 +/- 1.34 0.865% * 0.0921% (0.87 1.0 0.02 0.02) = 0.001% HN GLU- 89 - HA1 GLY 59 18.33 +/- 2.64 0.753% * 0.0175% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.24 A, kept. Peak 2290 (6.89, 3.68, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.742, support = 5.55, residual support = 26.2: O HN GLY 59 - HA2 GLY 59 2.62 +/- 0.17 96.166% * 96.4483% (0.74 10.0 5.55 26.26) = 99.853% kept HE22 GLN 56 - HA2 GLY 59 10.35 +/- 2.37 3.834% * 3.5517% (0.32 1.0 1.73 0.12) = 0.147% kept Distance limit 3.63 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 = 4.07, residual support = 28.3: O HN GLU- 60 - HA2 GLY 59 2.37 +/- 0.30 98.091% * 99.7908% (0.93 10.0 4.07 28.34) = 99.998% kept HN LEU 68 - HA2 GLY 59 12.48 +/- 2.62 1.000% * 0.0996% (0.93 1.0 0.02 0.02) = 0.001% HN ASN 12 - HA2 GLY 59 15.63 +/- 1.46 0.474% * 0.0921% (0.86 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HA2 GLY 59 17.15 +/- 2.77 0.435% * 0.0175% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 2292 (1.85, 3.68, 44.13 ppm): 10 chemical-shift based assignments, quality = 0.661, support = 5.16, residual support = 66.0: HB2 LYS+ 58 - HA2 GLY 59 5.44 +/- 0.42 22.884% * 64.2927% (0.78 6.63 99.01) = 54.544% kept QB GLU- 60 - HA2 GLY 59 4.33 +/- 0.29 42.100% * 24.7410% (0.53 3.76 28.34) = 38.614% kept HB2 LEU 50 - HA2 GLY 59 6.51 +/- 1.47 20.000% * 9.0172% (0.53 1.37 15.96) = 6.686% kept QB LYS+ 32 - HA2 GLY 59 11.85 +/- 1.64 2.277% * 1.1651% (0.93 0.10 0.02) = 0.098% HB VAL 82 - HA2 GLY 59 12.28 +/- 2.07 2.702% * 0.2317% (0.93 0.02 0.02) = 0.023% QB GLU- 98 - HA2 GLY 59 18.03 +/- 5.12 5.536% * 0.0579% (0.23 0.02 0.02) = 0.012% HG3 PRO 17 - HA2 GLY 59 17.17 +/- 2.95 0.977% * 0.2322% (0.93 0.02 0.02) = 0.008% HB2 LYS+ 69 - HA2 GLY 59 13.89 +/- 2.13 1.497% * 0.1222% (0.49 0.02 0.02) = 0.007% HG2 LYS+ 32 - HA2 GLY 59 13.31 +/- 1.58 1.563% * 0.1041% (0.42 0.02 0.02) = 0.006% HB VAL 39 - HA2 GLY 59 19.44 +/- 2.11 0.462% * 0.0358% (0.14 0.02 0.02) = 0.001% Distance limit 4.37 A violated in 0 structures by 0.03 A, kept. Peak 2293 (0.94, 3.68, 44.13 ppm): 7 chemical-shift based assignments, quality = 0.877, support = 5.89, residual support = 150.5: T HG LEU 57 - HA2 GLY 59 3.42 +/- 0.69 71.482% * 90.3408% (0.88 10.00 5.92 151.68) = 99.188% kept QG2 THR 10 - HA2 GLY 59 10.40 +/- 1.99 5.616% * 8.5082% (0.87 1.00 1.90 0.90) = 0.734% kept T HG3 ARG+ 74 - HA2 GLY 59 12.93 +/- 2.34 3.030% * 0.9217% (0.90 10.00 0.02 0.02) = 0.043% QG1 VAL 73 - HA2 GLY 59 7.93 +/- 1.55 14.154% * 0.1533% (0.13 1.00 0.24 0.02) = 0.033% QG1 VAL 97 - HA2 GLY 59 16.74 +/- 4.55 3.683% * 0.0129% (0.13 1.00 0.02 0.02) = 0.001% QD1 LEU 37 - HA2 GLY 59 19.00 +/- 2.33 0.705% * 0.0502% (0.49 1.00 0.02 0.02) = 0.001% QG1 VAL 39 - HA2 GLY 59 16.26 +/- 2.08 1.330% * 0.0129% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.03 A, kept. Peak 2294 (0.70, 3.68, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.855, support = 5.39, residual support = 151.3: T QD1 LEU 57 - HA2 GLY 59 3.42 +/- 0.58 70.466% * 96.3917% (0.86 10.00 5.40 151.68) = 99.767% kept QG2 THR 10 - HA2 GLY 59 10.40 +/- 1.99 4.153% * 3.2203% (0.30 1.00 1.90 0.90) = 0.196% kept QD1 ILE 79 - HA2 GLY 59 7.84 +/- 1.52 15.752% * 0.0964% (0.86 1.00 0.02 0.02) = 0.022% QG2 VAL 73 - HA2 GLY 59 9.29 +/- 1.22 4.867% * 0.0988% (0.88 1.00 0.02 0.02) = 0.007% QG1 VAL 82 - HA2 GLY 59 9.78 +/- 1.64 4.084% * 0.0964% (0.86 1.00 0.02 0.02) = 0.006% QG2 VAL 4 - HA2 GLY 59 17.10 +/- 1.59 0.679% * 0.0964% (0.86 1.00 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 0 structures by 0.02 A, kept. Peak 2295 (0.12, 3.68, 44.13 ppm): 1 chemical-shift based assignment, quality = 0.878, support = 7.29, residual support = 151.7: T QD2 LEU 57 - HA2 GLY 59 3.14 +/- 0.71 100.000% *100.0000% (0.88 10.00 7.29 151.68) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.02 A, kept. Peak 2296 (1.85, 4.40, 44.13 ppm): 10 chemical-shift based assignments, quality = 0.756, support = 5.58, residual support = 89.9: T HB2 LYS+ 58 - HA1 GLY 59 4.71 +/- 0.48 35.553% * 83.4350% (0.79 10.00 5.90 99.01) = 87.662% kept QB GLU- 60 - HA1 GLY 59 5.10 +/- 0.21 26.846% * 11.1465% (0.53 1.00 3.94 28.34) = 8.843% kept HB2 LEU 50 - HA1 GLY 59 6.13 +/- 1.42 23.572% * 4.9816% (0.53 1.00 1.76 15.96) = 3.470% kept QB LYS+ 32 - HA1 GLY 59 11.78 +/- 1.79 2.576% * 0.0997% (0.94 1.00 0.02 0.02) = 0.008% HB VAL 82 - HA1 GLY 59 13.35 +/- 1.83 1.820% * 0.0997% (0.94 1.00 0.02 0.02) = 0.005% HB2 LYS+ 69 - HA1 GLY 59 12.55 +/- 2.49 2.190% * 0.0526% (0.50 1.00 0.02 0.02) = 0.003% QB GLU- 98 - HA1 GLY 59 18.33 +/- 4.87 4.262% * 0.0249% (0.24 1.00 0.02 0.02) = 0.003% HG3 PRO 17 - HA1 GLY 59 17.78 +/- 2.75 0.859% * 0.0999% (0.94 1.00 0.02 0.02) = 0.003% HG2 LYS+ 32 - HA1 GLY 59 13.05 +/- 2.04 1.831% * 0.0448% (0.42 1.00 0.02 0.02) = 0.002% HB VAL 39 - HA1 GLY 59 19.74 +/- 2.41 0.492% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.01 A, kept. Peak 2297 (0.94, 4.40, 44.13 ppm): 7 chemical-shift based assignments, quality = 0.891, support = 5.94, residual support = 149.9: T HG LEU 57 - HA1 GLY 59 4.76 +/- 0.72 52.243% * 90.8963% (0.89 10.00 5.99 151.68) = 98.818% kept QG2 THR 10 - HA1 GLY 59 11.06 +/- 1.98 5.967% * 7.9456% (0.89 1.00 1.76 0.90) = 0.987% kept T HG3 ARG+ 74 - HA1 GLY 59 11.99 +/- 2.47 5.725% * 0.9273% (0.91 10.00 0.02 0.02) = 0.110% kept QG1 VAL 73 - HA1 GLY 59 7.25 +/- 1.79 25.204% * 0.1542% (0.13 1.00 0.24 0.02) = 0.081% QG1 VAL 97 - HA1 GLY 59 16.99 +/- 4.51 8.086% * 0.0130% (0.13 1.00 0.02 0.02) = 0.002% QD1 LEU 37 - HA1 GLY 59 18.85 +/- 2.57 1.167% * 0.0506% (0.50 1.00 0.02 0.02) = 0.001% QG1 VAL 39 - HA1 GLY 59 16.59 +/- 2.21 1.608% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.29 A, kept. Peak 2298 (0.70, 4.40, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.868, support = 5.28, residual support = 151.1: T QD1 LEU 57 - HA1 GLY 59 4.77 +/- 0.62 55.157% * 96.6152% (0.87 10.00 5.29 151.68) = 99.597% kept QG2 THR 10 - HA1 GLY 59 11.06 +/- 1.98 5.939% * 2.9959% (0.31 1.00 1.76 0.90) = 0.333% kept QD1 ILE 79 - HA1 GLY 59 7.64 +/- 1.63 19.972% * 0.0966% (0.87 1.00 0.02 0.02) = 0.036% QG2 VAL 73 - HA1 GLY 59 8.63 +/- 1.48 11.389% * 0.0990% (0.89 1.00 0.02 0.02) = 0.021% QG1 VAL 82 - HA1 GLY 59 10.72 +/- 1.46 5.979% * 0.0966% (0.87 1.00 0.02 0.02) = 0.011% QG2 VAL 4 - HA1 GLY 59 16.26 +/- 1.96 1.564% * 0.0966% (0.87 1.00 0.02 0.02) = 0.003% Distance limit 4.83 A violated in 0 structures by 0.16 A, kept. Peak 2299 (0.12, 4.40, 44.13 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 7.3, residual support = 151.7: T QD2 LEU 57 - HA1 GLY 59 4.05 +/- 0.68 100.000% *100.0000% (0.89 10.00 7.30 151.68) = 100.000% kept Distance limit 4.37 A violated in 0 structures by 0.14 A, kept. Peak 2300 (1.01, 2.02, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.51, support = 3.24, residual support = 8.3: T QG2 THR 10 - HG3 GLU- 60 7.89 +/- 2.30 23.401% * 81.5022% (0.51 10.00 2.33 3.79) = 59.686% kept QG2 THR 62 - HG3 GLU- 60 3.38 +/- 1.12 70.404% * 18.2919% (0.50 1.00 4.58 14.98) = 40.302% kept QG1 VAL 43 - HG3 GLU- 60 10.93 +/- 1.91 4.615% * 0.0592% (0.37 1.00 0.02 0.02) = 0.009% QG1 VAL 38 - HG3 GLU- 60 15.14 +/- 1.85 1.261% * 0.0681% (0.43 1.00 0.02 0.02) = 0.003% QG2 THR 106 - HG3 GLU- 60 27.01 +/- 7.88 0.319% * 0.0787% (0.50 1.00 0.02 0.02) = 0.001% Distance limit 3.48 A violated in 0 structures by 0.20 A, kept. Peak 2301 (1.02, 2.34, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.562, support = 3.51, residual support = 13.4: QG2 THR 62 - HG2 GLU- 60 3.40 +/- 1.19 72.380% * 57.4292% (0.56 3.66 14.98) = 85.730% kept QG2 THR 10 - HG2 GLU- 60 8.01 +/- 1.89 16.443% * 41.9647% (0.57 2.62 3.79) = 14.231% kept QG1 VAL 43 - HG2 GLU- 60 10.86 +/- 2.08 8.161% * 0.1558% (0.28 0.02 0.02) = 0.026% QG1 VAL 38 - HG2 GLU- 60 15.06 +/- 2.17 2.195% * 0.1941% (0.35 0.02 0.02) = 0.009% QG2 THR 106 - HG2 GLU- 60 27.08 +/- 8.09 0.821% * 0.2563% (0.46 0.02 0.02) = 0.004% Distance limit 3.84 A violated in 1 structures by 0.26 A, kept. Peak 2302 (1.61, 2.34, 37.01 ppm): 13 chemical-shift based assignments, quality = 0.354, support = 2.18, residual support = 5.59: HB3 GLN 49 - HG2 GLU- 60 5.69 +/- 1.49 18.944% * 61.3040% (0.44 2.61 6.98) = 71.767% kept HG2 ARG+ 47 - HG2 GLU- 60 5.69 +/- 2.40 21.917% * 7.1382% (0.13 1.04 0.18) = 9.668% kept HB3 LYS+ 58 - HG2 GLU- 60 9.14 +/- 1.59 9.618% * 15.2062% (0.18 1.59 3.15) = 9.038% kept HB2 ARG+ 47 - HG2 GLU- 60 5.41 +/- 2.22 24.396% * 3.3956% (0.09 0.71 0.18) = 5.119% kept HB2 LEU 57 - HG2 GLU- 60 8.20 +/- 1.18 5.395% * 6.4653% (0.20 0.62 9.48) = 2.155% kept QD LYS+ 58 - HG2 GLU- 60 9.47 +/- 1.75 7.582% * 4.2178% (0.11 0.69 3.15) = 1.976% kept QD LYS+ 66 - HG2 GLU- 60 9.81 +/- 2.07 4.013% * 0.4931% (0.46 0.02 0.02) = 0.122% kept HB VAL 73 - HG2 GLU- 60 11.59 +/- 2.43 4.921% * 0.3240% (0.30 0.02 0.69) = 0.099% HD3 LYS+ 33 - HG2 GLU- 60 14.41 +/- 2.00 0.954% * 0.2997% (0.28 0.02 0.02) = 0.018% HB3 LEU 37 - HG2 GLU- 60 19.26 +/- 2.57 0.422% * 0.6036% (0.56 0.02 0.02) = 0.016% HD3 LYS+ 34 - HG2 GLU- 60 16.28 +/- 2.85 0.869% * 0.2101% (0.20 0.02 0.02) = 0.011% HG2 LYS+ 34 - HG2 GLU- 60 15.83 +/- 2.48 0.885% * 0.1712% (0.16 0.02 0.02) = 0.009% QB ARG+ 115 - HG2 GLU- 60 48.86 +/-11.69 0.086% * 0.1712% (0.16 0.02 0.02) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.08 A, kept. Peak 2303 (1.43, 1.87, 30.87 ppm): 16 chemical-shift based assignments, quality = 0.816, support = 2.05, residual support = 3.24: T HB3 LYS+ 58 - QB GLU- 60 6.70 +/- 0.99 16.781% * 82.1586% (0.96 10.00 2.14 3.15) = 78.845% kept T QG2 THR 10 - QB GLU- 60 6.44 +/- 2.11 26.429% * 10.9115% (0.14 10.00 1.85 3.79) = 16.492% kept HG2 LYS+ 58 - QB GLU- 60 7.72 +/- 1.71 14.620% * 5.0064% (0.87 1.00 1.34 3.15) = 4.186% kept T HG3 LYS+ 66 - QB GLU- 60 10.23 +/- 1.90 6.206% * 0.6363% (0.74 10.00 0.02 0.02) = 0.226% kept HG13 ILE 9 - QB GLU- 60 11.41 +/- 2.05 4.786% * 0.6047% (0.63 1.00 0.22 0.02) = 0.166% kept QB ALA 13 - QB GLU- 60 10.89 +/- 2.16 5.715% * 0.0804% (0.94 1.00 0.02 0.02) = 0.026% HG2 ARG+ 78 - QB GLU- 60 9.76 +/- 1.49 6.149% * 0.0438% (0.51 1.00 0.02 0.02) = 0.015% T HB3 LYS+ 58 - QB GLU- 101 23.86 +/- 6.07 0.932% * 0.2328% (0.27 10.00 0.02 0.02) = 0.012% QB ALA 65 - QB GLU- 60 10.22 +/- 1.37 6.484% * 0.0312% (0.36 1.00 0.02 0.02) = 0.012% T HG3 LYS+ 66 - QB GLU- 101 24.01 +/- 4.82 0.639% * 0.1803% (0.21 10.00 0.02 0.02) = 0.007% T QG2 THR 10 - QB GLU- 101 15.82 +/- 4.67 2.772% * 0.0335% (0.04 10.00 0.02 0.02) = 0.005% QB ALA 13 - QB GLU- 101 16.21 +/- 4.45 2.564% * 0.0228% (0.27 1.00 0.02 0.02) = 0.003% HG13 ILE 9 - QB GLU- 101 20.73 +/- 6.96 2.089% * 0.0153% (0.18 1.00 0.02 0.02) = 0.002% HG2 ARG+ 78 - QB GLU- 101 22.98 +/- 7.40 1.569% * 0.0124% (0.14 1.00 0.02 0.02) = 0.001% HG2 LYS+ 58 - QB GLU- 101 24.51 +/- 6.46 0.827% * 0.0212% (0.25 1.00 0.02 0.02) = 0.001% QB ALA 65 - QB GLU- 101 19.25 +/- 5.06 1.438% * 0.0089% (0.10 1.00 0.02 0.02) = 0.001% Distance limit 2.94 A violated in 14 structures by 1.91 A, kept. Peak 2304 (1.02, 1.87, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.964, support = 2.24, residual support = 6.88: T QG2 THR 10 - QB GLU- 60 6.44 +/- 2.11 21.081% * 84.7288% (0.97 10.00 1.85 3.79) = 72.307% kept QG2 THR 62 - QB GLU- 60 3.96 +/- 0.89 46.260% * 14.7627% (0.95 1.00 3.28 14.98) = 27.645% kept T QG2 THR 10 - QB GLU- 101 15.82 +/- 4.67 1.285% * 0.2600% (0.27 10.00 0.02 0.02) = 0.014% QG1 VAL 43 - QB GLU- 60 9.67 +/- 1.81 5.425% * 0.0447% (0.47 1.00 0.02 0.02) = 0.010% QG1 VAL 38 - QB GLU- 101 16.11 +/- 6.09 11.711% * 0.0158% (0.17 1.00 0.02 0.02) = 0.007% QG2 THR 106 - QB GLU- 60 24.01 +/- 7.37 1.502% * 0.0735% (0.78 1.00 0.02 0.02) = 0.004% QG2 THR 62 - QB GLU- 101 17.53 +/- 5.35 3.774% * 0.0255% (0.27 1.00 0.02 0.02) = 0.004% QG1 VAL 38 - QB GLU- 60 13.13 +/- 1.65 1.552% * 0.0557% (0.59 1.00 0.02 0.02) = 0.003% QG2 THR 106 - QB GLU- 101 12.22 +/- 2.46 3.421% * 0.0208% (0.22 1.00 0.02 0.02) = 0.003% QG1 VAL 43 - QB GLU- 101 14.42 +/- 4.63 3.989% * 0.0127% (0.13 1.00 0.02 0.02) = 0.002% Distance limit 3.31 A violated in 1 structures by 0.58 A, kept. Peak 2305 (0.87, 1.87, 30.87 ppm): 22 chemical-shift based assignments, quality = 0.771, support = 1.82, residual support = 3.6: T QG2 THR 10 - QB GLU- 60 6.44 +/- 2.11 19.791% * 88.7815% (0.76 10.00 1.85 3.79) = 91.572% kept QD1 LEU 50 - QB GLU- 60 6.34 +/- 1.42 16.672% * 9.2252% (0.89 1.00 1.64 1.57) = 8.016% kept QD1 ILE 9 - QB GLU- 60 9.46 +/- 2.01 6.181% * 0.4233% (0.30 1.00 0.22 0.02) = 0.136% kept QG2 ILE 9 - QB GLU- 60 8.95 +/- 2.01 6.749% * 0.3727% (0.22 1.00 0.27 0.02) = 0.131% kept QD1 LEU 7 - QB GLU- 60 8.69 +/- 1.20 4.863% * 0.1222% (0.97 1.00 0.02 0.02) = 0.031% T QG2 VAL 39 - QB GLU- 60 12.55 +/- 2.20 1.902% * 0.2418% (0.19 10.00 0.02 0.02) = 0.024% T QG2 THR 10 - QB GLU- 101 15.82 +/- 4.67 1.399% * 0.2724% (0.22 10.00 0.02 0.02) = 0.020% QD1 LEU 68 - QB GLU- 60 9.42 +/- 1.54 4.199% * 0.0692% (0.55 1.00 0.02 0.02) = 0.015% QG1 VAL 84 - QB GLU- 60 7.88 +/- 1.38 8.789% * 0.0305% (0.24 1.00 0.02 0.02) = 0.014% T QG2 VAL 39 - QB GLU- 101 15.54 +/- 6.15 3.548% * 0.0685% (0.05 10.00 0.02 0.02) = 0.013% QG2 VAL 38 - QB GLU- 60 12.21 +/- 1.92 1.966% * 0.0502% (0.40 1.00 0.02 0.02) = 0.005% QD2 LEU 37 - QB GLU- 60 14.52 +/- 1.65 1.095% * 0.0790% (0.63 1.00 0.02 0.02) = 0.005% QG1 VAL 84 - QB GLU- 101 14.42 +/- 5.64 9.544% * 0.0086% (0.07 1.00 0.02 0.02) = 0.004% QD1 LEU 7 - QB GLU- 101 18.60 +/- 5.37 1.432% * 0.0346% (0.27 1.00 0.02 0.02) = 0.003% QD2 LEU 37 - QB GLU- 101 16.22 +/- 5.40 2.080% * 0.0224% (0.18 1.00 0.02 0.02) = 0.002% QG2 VAL 38 - QB GLU- 101 15.95 +/- 5.96 2.550% * 0.0142% (0.11 1.00 0.02 0.02) = 0.002% QG1 VAL 114 - QB GLU- 60 38.18 +/- 9.83 0.406% * 0.0887% (0.70 1.00 0.02 0.02) = 0.002% QD1 ILE 9 - QB GLU- 101 17.38 +/- 5.67 3.127% * 0.0107% (0.08 1.00 0.02 0.02) = 0.002% QD1 LEU 50 - QB GLU- 101 19.96 +/- 5.25 0.964% * 0.0320% (0.25 1.00 0.02 0.02) = 0.002% QD1 LEU 68 - QB GLU- 101 18.65 +/- 5.19 0.839% * 0.0196% (0.16 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - QB GLU- 101 17.16 +/- 5.32 1.756% * 0.0077% (0.06 1.00 0.02 0.02) = 0.001% QG1 VAL 114 - QB GLU- 101 27.90 +/- 4.45 0.146% * 0.0251% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 8 structures by 1.20 A, kept. Peak 2306 (4.89, 1.87, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.961, support = 4.45, residual support = 75.9: O T HA GLU- 60 - QB GLU- 60 2.24 +/- 0.10 97.524% * 99.6888% (0.96 10.0 10.00 4.45 75.91) = 99.998% kept T HA GLU- 60 - QB GLU- 101 20.87 +/- 5.48 0.493% * 0.2825% (0.27 1.0 10.00 0.02 0.02) = 0.001% HA ASP- 83 - QB GLU- 60 10.23 +/- 1.69 1.211% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 83 - QB GLU- 101 17.33 +/- 5.60 0.773% * 0.0063% (0.06 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.37 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 = 4.84, residual support = 75.9: HN GLU- 60 - HG3 GLU- 60 3.82 +/- 0.78 89.344% * 98.9629% (0.37 4.84 75.91) = 99.950% kept HN ASN 12 - HG3 GLU- 60 12.48 +/- 2.06 5.234% * 0.5198% (0.47 0.02 0.02) = 0.031% HN LEU 68 - HG3 GLU- 60 13.21 +/- 1.51 3.476% * 0.4304% (0.39 0.02 0.02) = 0.017% HN TYR 22 - HG3 GLU- 60 16.38 +/- 1.98 1.946% * 0.0869% (0.08 0.02 0.02) = 0.002% Distance limit 4.34 A violated in 0 structures by 0.06 A, kept. Peak 2308 (8.61, 2.02, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.513, support = 7.36, residual support = 33.2: HN LEU 61 - HG3 GLU- 60 3.70 +/- 0.90 67.670% * 93.3895% (0.51 7.40 33.32) = 99.467% kept HN LEU 57 - HG3 GLU- 60 10.02 +/- 1.31 4.599% * 6.0619% (0.45 0.55 9.48) = 0.439% kept HN VAL 82 - HG3 GLU- 60 7.56 +/- 2.20 26.779% * 0.2189% (0.45 0.02 0.02) = 0.092% HN MET 1 - HG3 GLU- 60 23.69 +/- 2.41 0.293% * 0.2518% (0.51 0.02 0.02) = 0.001% HN GLU- 19 - HG3 GLU- 60 18.47 +/- 1.87 0.660% * 0.0779% (0.16 0.02 0.02) = 0.001% Distance limit 3.87 A violated in 0 structures by 0.21 A, kept. Peak 2309 (9.09, 2.02, 37.01 ppm): 2 chemical-shift based assignments, quality = 0.225, support = 1.56, residual support = 11.2: HN ILE 48 - HG3 GLU- 60 5.17 +/- 1.37 72.861% * 87.5316% (0.23 1.62 11.80) = 94.962% kept HN ARG+ 47 - HG3 GLU- 60 7.56 +/- 1.91 27.139% * 12.4684% (0.11 0.47 0.18) = 5.038% kept Distance limit 4.57 A violated in 2 structures by 0.74 A, kept. Peak 2310 (8.85, 2.02, 37.01 ppm): 3 chemical-shift based assignments, quality = 0.144, support = 3.52, residual support = 14.9: HN THR 62 - HG3 GLU- 60 5.25 +/- 1.43 89.276% * 96.4075% (0.14 3.53 14.98) = 99.778% kept HN TYR 5 - HG3 GLU- 60 16.90 +/- 2.06 4.933% * 1.9496% (0.51 0.02 0.02) = 0.111% kept HN MET 18 - HG3 GLU- 60 15.35 +/- 1.75 5.792% * 1.6429% (0.43 0.02 0.02) = 0.110% kept Distance limit 4.66 A violated in 4 structures by 0.98 A, kept. Peak 2311 (8.51, 2.34, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 4.98, residual support = 75.9: HN GLU- 60 - HG2 GLU- 60 3.72 +/- 0.61 90.850% * 98.9921% (0.42 4.98 75.91) = 99.962% kept HN ASN 12 - HG2 GLU- 60 12.70 +/- 1.88 3.769% * 0.5052% (0.53 0.02 0.02) = 0.021% HN LEU 68 - HG2 GLU- 60 12.92 +/- 1.53 3.257% * 0.4182% (0.44 0.02 0.02) = 0.015% HN TYR 22 - HG2 GLU- 60 16.11 +/- 2.27 2.124% * 0.0844% (0.09 0.02 0.02) = 0.002% Distance limit 4.47 A violated in 0 structures by 0.01 A, kept. Peak 2312 (8.61, 2.34, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.528, support = 6.38, residual support = 33.3: HN LEU 61 - HG2 GLU- 60 3.37 +/- 0.56 82.441% * 98.9725% (0.53 6.39 33.32) = 99.948% kept HN VAL 82 - HG2 GLU- 60 7.81 +/- 1.76 12.638% * 0.2172% (0.37 0.02 0.02) = 0.034% HN LEU 57 - HG2 GLU- 60 10.21 +/- 1.06 3.999% * 0.3327% (0.57 0.02 9.48) = 0.016% HN GLU- 19 - HG2 GLU- 60 18.40 +/- 2.14 0.611% * 0.1766% (0.30 0.02 0.02) = 0.001% HN MET 1 - HG2 GLU- 60 23.34 +/- 2.43 0.311% * 0.3011% (0.51 0.02 0.02) = 0.001% Distance limit 3.90 A violated in 0 structures by 0.02 A, kept. Peak 2313 (9.10, 2.34, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.528, support = 3.34, residual support = 11.8: HN ILE 48 - HG2 GLU- 60 4.91 +/- 1.57 100.000% *100.0000% (0.53 3.34 11.80) = 100.000% kept Distance limit 4.65 A violated in 2 structures by 0.66 A, kept. Peak 2314 (8.61, 1.87, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.967, support = 6.15, residual support = 33.0: HN LEU 61 - QB GLU- 60 3.04 +/- 0.51 69.783% * 86.5752% (0.97 6.22 33.32) = 98.676% kept HN LEU 57 - QB GLU- 60 7.47 +/- 0.90 6.130% * 12.5004% (0.84 1.03 9.48) = 1.252% kept HN VAL 82 - QB GLU- 60 6.44 +/- 1.63 16.463% * 0.2416% (0.84 0.02 0.02) = 0.065% HN VAL 82 - QB GLU- 101 18.05 +/- 5.44 1.435% * 0.0685% (0.24 0.02 0.02) = 0.002% HN LEU 61 - QB GLU- 101 20.36 +/- 5.50 1.188% * 0.0789% (0.27 0.02 0.02) = 0.002% HN GLU- 19 - QB GLU- 101 22.01 +/- 8.06 3.265% * 0.0244% (0.08 0.02 0.02) = 0.001% HN MET 1 - QB GLU- 60 20.62 +/- 1.69 0.265% * 0.2779% (0.97 0.02 0.02) = 0.001% HN GLU- 19 - QB GLU- 60 15.26 +/- 1.60 0.759% * 0.0860% (0.30 0.02 0.02) = 0.001% HN LEU 57 - QB GLU- 101 24.13 +/- 7.22 0.585% * 0.0685% (0.24 0.02 0.02) = 0.001% HN MET 1 - QB GLU- 101 29.02 +/- 6.56 0.126% * 0.0787% (0.27 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.03 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 = 27.3: QD1 LEU 28 - HB2 LEU 61 3.86 +/- 1.55 100.000% *100.0000% (0.51 5.14 27.30) = 100.000% kept Distance limit 3.90 A violated in 4 structures by 0.59 A, kept. Peak 2317 (0.51, 1.25, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 3.34, residual support = 27.3: QD1 LEU 28 - HB3 LEU 61 4.01 +/- 1.33 100.000% *100.0000% (0.51 3.34 27.30) = 100.000% kept Distance limit 3.83 A violated in 3 structures by 0.59 A, kept. Peak 2318 (1.55, 1.25, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.512, support = 5.97, residual support = 189.7: O HG LEU 61 - HB3 LEU 61 2.71 +/- 0.27 71.160% * 99.5060% (0.51 10.0 5.97 189.70) = 99.976% kept HG2 LYS+ 66 - HB3 LEU 61 8.82 +/- 2.99 16.121% * 0.0767% (0.39 1.0 0.02 0.02) = 0.017% HG3 LYS+ 34 - HB3 LEU 61 14.44 +/- 3.10 8.348% * 0.0176% (0.09 1.0 0.02 0.02) = 0.002% HD3 LYS+ 20 - HB3 LEU 61 16.84 +/- 2.99 0.930% * 0.0995% (0.51 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HB3 LEU 61 11.00 +/- 1.58 1.423% * 0.0638% (0.33 1.0 0.02 0.02) = 0.001% HB3 LYS+ 69 - HB3 LEU 61 14.58 +/- 2.79 0.660% * 0.1002% (0.52 1.0 0.02 0.02) = 0.001% QD LYS+ 69 - HB3 LEU 61 13.89 +/- 2.58 0.821% * 0.0649% (0.33 1.0 0.02 0.02) = 0.001% QD LYS+ 21 - HB3 LEU 61 17.28 +/- 2.33 0.497% * 0.0224% (0.11 1.0 0.02 0.02) = 0.000% QD LYS+ 118 - HB3 LEU 61 56.57 +/-13.74 0.039% * 0.0489% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.447, support = 5.95, residual support = 189.1: O HG LEU 61 - HB2 LEU 61 2.59 +/- 0.26 68.063% * 97.4331% (0.45 10.0 1.00 5.96 189.70) = 99.666% kept HG2 ARG+ 47 - HB2 LEU 61 6.80 +/- 2.59 17.957% * 1.1706% (0.09 1.0 1.00 1.19 3.66) = 0.316% kept T HD3 LYS+ 20 - HB2 LEU 61 16.12 +/- 3.11 0.478% * 0.9743% (0.45 1.0 10.00 0.02 0.02) = 0.007% HG2 LYS+ 66 - HB2 LEU 61 9.00 +/- 2.79 6.773% * 0.0591% (0.27 1.0 1.00 0.02 0.02) = 0.006% HG3 LYS+ 34 - HB2 LEU 61 13.89 +/- 3.31 2.409% * 0.0383% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 58 - HB2 LEU 61 10.74 +/- 1.41 1.198% * 0.0675% (0.31 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 69 - HB2 LEU 61 13.86 +/- 2.09 0.606% * 0.0974% (0.45 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 69 - HB2 LEU 61 14.44 +/- 2.26 0.533% * 0.1063% (0.49 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 58 - HB2 LEU 61 10.66 +/- 1.88 1.924% * 0.0222% (0.10 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 118 - HB2 LEU 61 56.35 +/-13.83 0.059% * 0.0312% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.08 A, kept. Peak 2320 (4.65, 1.77, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 5.77, residual support = 178.7: O T HA LEU 61 - HB2 LEU 61 2.57 +/- 0.28 63.923% * 89.2397% (0.50 10.0 10.00 5.99 189.70) = 94.094% kept HA ARG+ 47 - HB2 LEU 61 5.19 +/- 2.39 33.994% * 10.5285% (0.51 1.0 1.00 2.30 3.66) = 5.904% kept HA SER 67 - HB2 LEU 61 11.42 +/- 1.85 1.309% * 0.0892% (0.50 1.0 1.00 0.02 0.02) = 0.002% HA PRO 17 - HB2 LEU 61 16.43 +/- 2.50 0.324% * 0.0671% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 15 - HB2 LEU 61 17.61 +/- 2.86 0.233% * 0.0524% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA MET 18 - HB2 LEU 61 18.40 +/- 2.43 0.216% * 0.0231% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.25 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 = 5.91, residual support = 186.3: O T HA LEU 61 - HB3 LEU 61 2.65 +/- 0.26 76.264% * 93.6219% (0.50 10.0 10.00 6.00 189.70) = 98.197% kept HA ARG+ 47 - HB3 LEU 61 5.90 +/- 2.18 21.336% * 6.1349% (0.51 1.0 1.00 1.28 3.66) = 1.800% kept HA SER 67 - HB3 LEU 61 11.51 +/- 2.08 1.519% * 0.0936% (0.50 1.0 1.00 0.02 0.02) = 0.002% HA PRO 17 - HB3 LEU 61 17.21 +/- 1.96 0.358% * 0.0704% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 15 - HB3 LEU 61 18.32 +/- 2.45 0.278% * 0.0549% (0.29 1.0 1.00 0.02 0.02) = 0.000% HA MET 18 - HB3 LEU 61 19.17 +/- 2.03 0.245% * 0.0242% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.805, support = 3.94, residual support = 127.5: T HA LEU 61 - QD1 LEU 61 3.41 +/- 0.74 54.225% * 57.8229% (0.75 10.00 5.31 189.70) = 66.548% kept T HA ARG+ 47 - QD1 LEU 61 5.30 +/- 2.45 37.536% * 41.9768% (0.91 10.00 1.20 3.66) = 33.443% kept HA SER 67 - QD1 LEU 61 10.20 +/- 2.31 5.007% * 0.0578% (0.75 1.00 0.02 0.02) = 0.006% HA PRO 17 - QD1 LEU 61 14.41 +/- 2.28 0.883% * 0.0667% (0.87 1.00 0.02 0.02) = 0.001% HA ASP- 15 - QD1 LEU 61 15.26 +/- 2.50 0.807% * 0.0578% (0.75 1.00 0.02 0.02) = 0.001% HA THR 42 - QD1 LEU 61 12.51 +/- 2.94 1.542% * 0.0180% (0.23 1.00 0.02 0.02) = 0.001% Distance limit 4.34 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 = 7.89, residual support = 189.7: O HN LEU 61 - HB2 LEU 61 2.91 +/- 0.62 91.060% * 99.6245% (0.39 10.0 7.89 189.70) = 99.992% kept HN VAL 82 - HB2 LEU 61 8.54 +/- 2.46 6.171% * 0.0584% (0.23 1.0 0.02 0.02) = 0.004% HN LEU 57 - HB2 LEU 61 12.89 +/- 1.58 1.968% * 0.1278% (0.51 1.0 0.02 0.30) = 0.003% HN GLU- 19 - HB2 LEU 61 18.81 +/- 2.45 0.415% * 0.0947% (0.37 1.0 0.02 0.02) = 0.000% HN MET 1 - HB2 LEU 61 21.23 +/- 2.37 0.385% * 0.0947% (0.37 1.0 0.02 0.02) = 0.000% Distance limit 4.05 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 = 7.9, residual support = 189.7: O HN LEU 61 - HB3 LEU 61 3.33 +/- 0.56 87.349% * 99.6813% (0.50 10.0 7.90 189.70) = 99.988% kept HN VAL 82 - HB3 LEU 61 9.26 +/- 2.21 7.803% * 0.0750% (0.37 1.0 0.02 0.02) = 0.007% HN LEU 57 - HB3 LEU 61 13.19 +/- 1.74 3.966% * 0.0997% (0.50 1.0 0.02 0.30) = 0.005% HN MET 1 - HB3 LEU 61 21.33 +/- 2.54 0.375% * 0.0977% (0.49 1.0 0.02 0.02) = 0.000% HN GLU- 19 - HB3 LEU 61 19.56 +/- 2.19 0.507% * 0.0463% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 4.12 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 = 0.718, support = 7.18, residual support = 189.6: HN LEU 61 - QD1 LEU 61 3.56 +/- 1.02 73.441% * 98.9623% (0.72 7.19 189.70) = 99.923% kept HN VAL 82 - QD1 LEU 61 7.83 +/- 2.23 18.685% * 0.1615% (0.42 0.02 0.02) = 0.041% HN LEU 57 - QD1 LEU 61 10.95 +/- 2.22 5.807% * 0.3531% (0.92 0.02 0.30) = 0.028% HN GLU- 19 - QD1 LEU 61 16.39 +/- 2.12 1.097% * 0.2616% (0.68 0.02 0.02) = 0.004% HN MET 1 - QD1 LEU 61 18.21 +/- 2.12 0.969% * 0.2616% (0.68 0.02 0.02) = 0.003% Distance limit 4.20 A violated in 0 structures by 0.09 A, kept. Peak 2326 (8.36, 0.75, 25.04 ppm): 10 chemical-shift based assignments, quality = 0.447, support = 2.02, residual support = 3.35: HN LEU 50 - QD1 LEU 61 6.95 +/- 2.22 33.014% * 75.6400% (0.42 2.18 3.67) = 91.339% kept HN THR 11 - QD1 LEU 61 11.07 +/- 1.91 10.555% * 18.8064% (0.75 0.30 0.02) = 7.260% kept HN ASP- 104 - QD1 LEU 61 21.73 +/- 6.70 7.924% * 1.4910% (0.91 0.02 0.02) = 0.432% kept HN ASN 88 - QD1 LEU 61 11.73 +/- 3.47 13.900% * 0.7520% (0.46 0.02 0.02) = 0.382% kept HN ASP- 83 - QD1 LEU 61 10.59 +/- 2.72 16.646% * 0.3058% (0.19 0.02 0.02) = 0.186% kept HN ASP- 105 - QD1 LEU 61 23.31 +/- 7.17 5.833% * 0.7520% (0.46 0.02 0.02) = 0.160% kept HN VAL 4 - QD1 LEU 61 16.77 +/- 1.82 2.751% * 1.0613% (0.65 0.02 0.02) = 0.107% kept HN GLU- 101 - QD1 LEU 61 18.90 +/- 5.11 5.782% * 0.3058% (0.19 0.02 0.02) = 0.065% HN GLU- 3 - QD1 LEU 61 16.94 +/- 1.85 2.775% * 0.5799% (0.35 0.02 0.02) = 0.059% HN ASP- 112 - QD1 LEU 61 37.30 +/- 9.69 0.820% * 0.3058% (0.19 0.02 0.02) = 0.009% Distance limit 4.85 A violated in 11 structures by 1.41 A, kept. Peak 2328 (8.61, 1.54, 26.98 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 7.87, residual support = 189.6: HN LEU 61 - HG LEU 61 3.58 +/- 0.74 83.195% * 99.1948% (0.96 7.88 189.70) = 99.959% kept HN VAL 82 - HG LEU 61 9.06 +/- 2.63 12.652% * 0.1895% (0.72 0.02 0.02) = 0.029% HN LEU 57 - HG LEU 61 12.93 +/- 1.81 2.840% * 0.2519% (0.96 0.02 0.30) = 0.009% HN MET 1 - HG LEU 61 21.29 +/- 2.58 0.626% * 0.2469% (0.94 0.02 0.02) = 0.002% HN GLU- 19 - HG LEU 61 19.22 +/- 2.27 0.688% * 0.1170% (0.44 0.02 0.02) = 0.001% Distance limit 3.81 A violated in 0 structures by 0.18 A, kept. Peak 2329 (8.61, 0.81, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 8.15, residual support = 189.6: HN LEU 61 - QD2 LEU 61 3.28 +/- 0.81 81.715% * 99.2217% (0.97 8.15 189.70) = 99.955% kept HN VAL 82 - QD2 LEU 61 7.78 +/- 2.32 10.755% * 0.1832% (0.73 0.02 0.02) = 0.024% HN LEU 57 - QD2 LEU 61 10.52 +/- 1.74 5.797% * 0.2434% (0.97 0.02 0.30) = 0.017% HN MET 1 - QD2 LEU 61 18.30 +/- 2.15 0.808% * 0.2386% (0.95 0.02 0.02) = 0.002% HN GLU- 19 - QD2 LEU 61 16.54 +/- 2.24 0.925% * 0.1131% (0.45 0.02 0.02) = 0.001% Distance limit 3.75 A violated in 0 structures by 0.12 A, kept. Peak 2330 (8.09, 0.81, 63.87 ppm): 7 chemical-shift based assignments, quality = 0.774, support = 0.02, residual support = 0.0947: HN LEU 71 - QD2 LEU 61 8.81 +/- 2.16 35.483% * 23.3653% (0.95 0.02 0.17) = 50.561% kept HN ASP- 30 - QD2 LEU 61 9.20 +/- 2.06 32.822% * 12.0228% (0.49 0.02 0.02) = 24.066% kept HN ASP- 54 - QD2 LEU 61 14.31 +/- 1.42 8.723% * 20.6312% (0.84 0.02 0.02) = 10.975% kept HN THR 106 - QD2 LEU 61 24.72 +/- 7.99 8.085% * 18.8765% (0.76 0.02 0.02) = 9.307% kept HN GLU- 8 - QD2 LEU 61 12.80 +/- 1.75 11.408% * 3.8111% (0.15 0.02 0.02) = 2.651% kept HN THR 2 - QD2 LEU 61 19.26 +/- 1.99 2.815% * 12.0228% (0.49 0.02 0.02) = 2.064% kept HN LYS+ 119 - QD2 LEU 61 52.77 +/-11.95 0.665% * 9.2702% (0.38 0.02 0.02) = 0.376% kept Distance limit 4.60 A violated in 14 structures by 2.57 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 2331 (8.82, 0.81, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 7.79, residual support = 59.1: HN THR 62 - QD2 LEU 61 3.86 +/- 0.92 94.943% * 99.8681% (0.95 7.79 59.13) = 99.993% kept HN ARG+ 78 - QD2 LEU 61 12.26 +/- 1.38 5.057% * 0.1319% (0.49 0.02 0.02) = 0.007% Distance limit 4.08 A violated in 0 structures by 0.21 A, kept. Peak 2332 (0.49, 4.49, 61.93 ppm): 1 chemical-shift based assignment, quality = 0.479, support = 2.94, residual support = 18.8: T QD1 LEU 28 - HA THR 62 3.93 +/- 1.22 100.000% *100.0000% (0.48 10.00 2.94 18.81) = 100.000% kept Distance limit 3.54 A violated in 2 structures by 0.72 A, kept. Peak 2333 (8.82, 4.27, 29.57 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.45, residual support = 46.6: O HN THR 62 - HB THR 62 3.88 +/- 0.24 98.627% * 99.9226% (0.84 10.0 5.45 46.55) = 99.999% kept HN ARG+ 78 - HB THR 62 16.89 +/- 1.55 1.373% * 0.0774% (0.65 1.0 0.02 0.02) = 0.001% Distance limit 4.39 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 = 6.19, residual support = 46.6: O HN THR 62 - HA THR 62 2.31 +/- 0.09 99.707% * 99.9226% (0.82 10.0 6.19 46.55) = 100.000% kept HN ARG+ 78 - HA THR 62 16.75 +/- 1.86 0.293% * 0.0774% (0.64 1.0 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.45, support = 3.59, residual support = 28.4: HN ASP- 63 - HB THR 62 4.49 +/- 0.14 70.876% * 97.8553% (0.45 3.60 28.54) = 99.654% kept HN MET 46 - HB THR 62 10.89 +/- 3.42 16.778% * 1.1699% (0.97 0.02 0.02) = 0.282% kept QE PHE 91 - HB THR 62 12.57 +/- 4.92 11.320% * 0.3370% (0.28 0.02 0.02) = 0.055% QD PHE 16 - HB THR 62 19.66 +/- 2.37 1.026% * 0.6378% (0.53 0.02 0.02) = 0.009% Distance limit 4.61 A violated in 0 structures by 0.01 A, kept. Peak 2336 (2.60, 3.53, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.693, support = 6.68, residual support = 108.1: QB ASN 29 - HA2 GLY 64 4.24 +/- 0.57 81.306% * 97.7935% (0.69 6.69 108.15) = 99.922% kept HB3 ASP- 93 - HA2 GLY 64 18.59 +/- 7.00 7.522% * 0.3621% (0.86 0.02 0.02) = 0.034% HB3 TYR 5 - HA2 GLY 64 13.17 +/- 1.58 3.730% * 0.3198% (0.76 0.02 0.02) = 0.015% HB3 HIS 80 - HA2 GLY 64 15.09 +/- 1.21 2.098% * 0.3752% (0.89 0.02 0.02) = 0.010% HB3 ASP- 75 - HA2 GLY 64 18.17 +/- 1.95 1.364% * 0.3794% (0.90 0.02 0.02) = 0.007% QE LYS+ 99 - HA2 GLY 64 19.67 +/- 5.32 1.463% * 0.3065% (0.73 0.02 0.02) = 0.006% HB3 ASP- 6 - HA2 GLY 64 18.96 +/- 1.38 1.122% * 0.3198% (0.76 0.02 0.02) = 0.005% QG MET 18 - HA2 GLY 64 17.34 +/- 1.62 1.394% * 0.1437% (0.34 0.02 0.02) = 0.003% Distance limit 4.84 A violated in 0 structures by 0.03 A, kept. Peak 2337 (2.09, 3.53, 46.72 ppm): 7 chemical-shift based assignments, quality = 0.858, support = 7.86, residual support = 165.9: T HB2 LEU 28 - HA2 GLY 64 1.99 +/- 0.57 91.925% * 99.7410% (0.86 10.00 7.86 165.92) = 99.997% kept HB2 LEU 31 - HA2 GLY 64 5.97 +/- 0.59 5.906% * 0.0235% (0.20 1.00 0.02 0.02) = 0.002% HB VAL 43 - HA2 GLY 64 11.56 +/- 2.03 0.758% * 0.0682% (0.59 1.00 0.02 0.02) = 0.001% HG3 GLN 56 - HA2 GLY 64 19.17 +/- 2.46 0.255% * 0.1045% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 34 - HA2 GLY 64 12.01 +/- 0.99 0.627% * 0.0185% (0.16 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA2 GLY 64 15.50 +/- 0.87 0.315% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA2 GLY 64 19.02 +/- 2.13 0.215% * 0.0209% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.889, support = 7.86, residual support = 165.9: HB3 LEU 28 - HA2 GLY 64 2.02 +/- 0.74 93.228% * 98.2995% (0.89 7.86 165.92) = 99.988% kept HG3 ARG+ 47 - HA2 GLY 64 11.54 +/- 1.63 1.327% * 0.1853% (0.66 0.02 0.02) = 0.003% HB3 LEU 35 - HA2 GLY 64 12.45 +/- 1.31 0.872% * 0.2288% (0.81 0.02 0.02) = 0.002% HB3 LYS+ 58 - HA2 GLY 64 12.94 +/- 2.05 0.982% * 0.1533% (0.55 0.02 0.02) = 0.002% HG3 LYS+ 58 - HA2 GLY 64 13.82 +/- 2.28 0.958% * 0.1445% (0.51 0.02 0.02) = 0.002% HB2 LYS+ 20 - HA2 GLY 64 15.03 +/- 1.32 0.514% * 0.2501% (0.89 0.02 0.02) = 0.001% HG2 LYS+ 20 - HA2 GLY 64 15.15 +/- 1.60 0.630% * 0.1242% (0.44 0.02 0.02) = 0.001% QG2 THR 10 - HA2 GLY 64 12.15 +/- 1.62 0.818% * 0.0760% (0.27 0.02 0.02) = 0.001% HB3 LEU 7 - HA2 GLY 64 14.73 +/- 1.69 0.411% * 0.1242% (0.44 0.02 0.02) = 0.001% QG LYS+ 109 - HA2 GLY 64 33.91 +/-10.40 0.245% * 0.1853% (0.66 0.02 0.02) = 0.000% QG LYS+ 120 - HA2 GLY 64 61.64 +/-14.03 0.015% * 0.2288% (0.81 0.02 0.02) = 0.000% Distance limit 3.81 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 = 9.43, residual support = 165.7: T QD2 LEU 28 - HA2 GLY 64 3.33 +/- 0.51 76.238% * 99.3927% (0.90 10.00 9.44 165.92) = 99.881% kept QD2 LEU 61 - HA2 GLY 64 6.93 +/- 1.60 19.168% * 0.4525% (0.48 1.00 0.17 0.02) = 0.114% kept QD2 LEU 7 - HA2 GLY 64 11.96 +/- 1.80 2.326% * 0.0968% (0.88 1.00 0.02 0.02) = 0.003% QG2 THR 10 - HA2 GLY 64 12.15 +/- 1.62 2.269% * 0.0581% (0.53 1.00 0.02 0.02) = 0.002% Distance limit 4.54 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 = 10.9, residual support = 165.9: T QD1 LEU 28 - HA2 GLY 64 2.94 +/- 0.43 100.000% *100.0000% (0.91 10.00 10.91 165.92) = 100.000% kept Distance limit 3.68 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 = 108.1: T QB ASN 29 - HA1 GLY 64 3.32 +/- 0.56 89.233% * 99.2514% (0.70 10.00 6.18 108.15) = 99.986% kept HB3 ASP- 93 - HA1 GLY 64 18.39 +/- 7.78 5.801% * 0.1229% (0.86 1.00 0.02 0.02) = 0.008% HB3 TYR 5 - HA1 GLY 64 14.37 +/- 1.68 1.397% * 0.1085% (0.76 1.00 0.02 0.02) = 0.002% HB3 HIS 80 - HA1 GLY 64 15.66 +/- 1.27 1.030% * 0.1273% (0.90 1.00 0.02 0.02) = 0.001% QE LYS+ 99 - HA1 GLY 64 19.66 +/- 5.80 0.782% * 0.1040% (0.73 1.00 0.02 0.02) = 0.001% HB3 ASP- 75 - HA1 GLY 64 19.43 +/- 1.90 0.528% * 0.1287% (0.91 1.00 0.02 0.02) = 0.001% HB3 ASP- 6 - HA1 GLY 64 20.02 +/- 1.59 0.500% * 0.1085% (0.76 1.00 0.02 0.02) = 0.001% QG MET 18 - HA1 GLY 64 17.79 +/- 1.59 0.729% * 0.0487% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.56 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 = 6.33, residual support = 165.9: T HB2 LEU 28 - HA1 GLY 64 2.95 +/- 0.70 82.776% * 99.5307% (0.86 10.00 6.33 165.92) = 99.965% kept T HB2 LEU 31 - HA1 GLY 64 6.83 +/- 0.83 11.098% * 0.2342% (0.20 10.00 0.02 0.02) = 0.032% HB VAL 43 - HA1 GLY 64 11.41 +/- 2.02 2.846% * 0.0681% (0.59 1.00 0.02 0.02) = 0.002% HG3 GLN 56 - HA1 GLY 64 19.94 +/- 2.51 0.499% * 0.1043% (0.91 1.00 0.02 0.02) = 0.001% HB2 LYS+ 34 - HA1 GLY 64 12.43 +/- 1.03 1.504% * 0.0184% (0.16 1.00 0.02 0.02) = 0.000% HB VAL 38 - HA1 GLY 64 15.79 +/- 0.98 0.803% * 0.0234% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HA1 GLY 64 19.74 +/- 2.09 0.475% * 0.0208% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.04 A, kept. Peak 2343 (1.34, 3.84, 46.72 ppm): 11 chemical-shift based assignments, quality = 0.895, support = 6.33, residual support = 165.9: HB3 LEU 28 - HA1 GLY 64 3.13 +/- 0.78 86.287% * 97.8973% (0.90 6.33 165.92) = 99.967% kept HG3 ARG+ 47 - HA1 GLY 64 11.56 +/- 1.96 3.006% * 0.2291% (0.66 0.02 0.02) = 0.008% HB3 LEU 35 - HA1 GLY 64 12.79 +/- 1.30 1.643% * 0.2830% (0.82 0.02 0.02) = 0.006% HB3 LYS+ 58 - HA1 GLY 64 13.91 +/- 2.07 1.620% * 0.1895% (0.55 0.02 0.02) = 0.004% HB2 LYS+ 20 - HA1 GLY 64 15.75 +/- 1.44 0.970% * 0.3093% (0.90 0.02 0.02) = 0.004% HG3 LYS+ 58 - HA1 GLY 64 14.84 +/- 2.22 1.536% * 0.1786% (0.52 0.02 0.02) = 0.003% QG LYS+ 109 - HA1 GLY 64 33.85 +/- 9.90 0.974% * 0.2291% (0.66 0.02 0.02) = 0.003% QG2 THR 10 - HA1 GLY 64 12.37 +/- 1.79 1.955% * 0.0940% (0.27 0.02 0.02) = 0.002% HG2 LYS+ 20 - HA1 GLY 64 15.78 +/- 1.64 1.113% * 0.1536% (0.44 0.02 0.02) = 0.002% HB3 LEU 7 - HA1 GLY 64 15.74 +/- 1.86 0.857% * 0.1536% (0.44 0.02 0.02) = 0.002% QG LYS+ 120 - HA1 GLY 64 61.47 +/-13.62 0.039% * 0.2830% (0.82 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.04 A, kept. Peak 2344 (0.80, 3.84, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.759, support = 7.73, residual support = 163.9: QD2 LEU 28 - HA1 GLY 64 3.72 +/- 0.76 60.381% * 94.3925% (0.76 1.00 7.82 165.92) = 98.802% kept QD2 LEU 61 - HA1 GLY 64 7.13 +/- 1.73 17.909% * 1.9839% (0.73 1.00 0.17 0.02) = 0.616% kept HG LEU 71 - HA1 GLY 64 6.85 +/- 1.76 17.575% * 1.6715% (0.14 1.00 0.75 0.02) = 0.509% kept T QG2 THR 10 - HA1 GLY 64 12.37 +/- 1.79 2.164% * 1.7313% (0.55 10.00 0.02 0.02) = 0.065% QD2 LEU 7 - HA1 GLY 64 12.92 +/- 1.96 1.972% * 0.2208% (0.70 1.00 0.02 0.02) = 0.008% Distance limit 4.64 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 = 9.23, residual support = 165.9: T QD1 LEU 28 - HA1 GLY 64 3.48 +/- 0.63 100.000% *100.0000% (0.86 10.00 9.23 165.92) = 100.000% kept Distance limit 3.85 A violated in 0 structures by 0.04 A, kept. Peak 2346 (4.31, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.417, support = 4.89, residual support = 33.0: HB2 SER 27 - HA2 GLY 64 4.33 +/- 0.56 37.903% * 54.5245% (0.48 4.89 10.01) = 67.048% kept HA ASN 29 - HA2 GLY 64 4.67 +/- 0.70 31.622% * 23.5583% (0.16 6.35 108.15) = 24.168% kept HA SER 95 - HA2 GLY 64 18.02 +/- 8.03 13.915% * 15.4188% (0.79 0.84 0.11) = 6.961% kept HA LYS+ 66 - HA2 GLY 64 6.48 +/- 0.43 10.747% * 5.1179% (0.20 1.09 7.55) = 1.784% kept HA LYS+ 69 - HA2 GLY 64 11.14 +/- 1.60 3.030% * 0.1178% (0.25 0.02 0.02) = 0.012% HA VAL 82 - HA2 GLY 64 15.52 +/- 1.27 0.868% * 0.4088% (0.88 0.02 0.02) = 0.012% HA ASP- 75 - HA2 GLY 64 16.42 +/- 1.80 0.835% * 0.2910% (0.62 0.02 0.02) = 0.008% HA ASP- 55 - HA2 GLY 64 20.16 +/- 1.81 0.437% * 0.3799% (0.81 0.02 0.02) = 0.005% HA LYS+ 109 - HA2 GLY 64 37.77 +/-11.27 0.505% * 0.1178% (0.25 0.02 0.02) = 0.002% HA THR 111 - HA2 GLY 64 43.20 +/-11.61 0.137% * 0.0654% (0.14 0.02 0.02) = 0.000% Distance limit 4.74 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 = 0.824, support = 5.4, residual support = 12.3: HA SER 27 - HA2 GLY 64 4.37 +/- 0.63 58.044% * 67.9980% (0.90 5.80 10.01) = 75.892% kept HA ASP- 63 - HA2 GLY 64 5.06 +/- 0.31 39.704% * 31.5711% (0.59 4.13 19.39) = 24.102% kept HA MET 18 - HA2 GLY 64 20.44 +/- 1.46 0.623% * 0.1976% (0.76 0.02 0.02) = 0.002% HA ASN 88 - HA2 GLY 64 20.37 +/- 1.93 0.670% * 0.1808% (0.69 0.02 0.02) = 0.002% HA ASP- 52 - HA2 GLY 64 17.81 +/- 1.89 0.959% * 0.0527% (0.20 0.02 0.02) = 0.001% Distance limit 4.68 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 = 0.371, support = 4.63, residual support = 83.7: T HA ASN 29 - HA1 GLY 64 4.17 +/- 0.48 38.063% * 57.0278% (0.31 10.00 5.41 108.15) = 76.187% kept HB2 SER 27 - HA1 GLY 64 4.59 +/- 0.80 31.298% * 10.4715% (0.28 1.00 4.06 10.01) = 11.503% kept T HA SER 95 - HA1 GLY 64 17.97 +/- 8.72 17.828% * 16.6388% (0.91 10.00 0.20 0.11) = 10.412% kept HA LYS+ 66 - HA1 GLY 64 7.34 +/- 0.69 8.812% * 4.3051% (0.38 1.00 1.25 7.55) = 1.332% kept T HA LYS+ 69 - HA1 GLY 64 12.40 +/- 1.51 1.782% * 8.2328% (0.44 10.00 0.20 0.02) = 0.515% kept T HA ASP- 75 - HA1 GLY 64 17.66 +/- 1.86 0.536% * 1.4994% (0.82 10.00 0.02 0.02) = 0.028% T HA ASP- 55 - HA1 GLY 64 21.04 +/- 1.99 0.331% * 1.6681% (0.91 10.00 0.02 0.02) = 0.019% HA VAL 82 - HA1 GLY 64 15.54 +/- 1.42 0.836% * 0.1339% (0.73 1.00 0.02 0.02) = 0.004% HA LYS+ 109 - HA1 GLY 64 37.72 +/-10.73 0.515% * 0.0226% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.01 A, kept. Peak 2349 (4.69, 3.84, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.792, support = 4.23, residual support = 15.1: HA ASP- 63 - HA1 GLY 64 4.71 +/- 0.21 54.577% * 47.6950% (0.79 4.07 19.39) = 53.881% kept HA SER 27 - HA1 GLY 64 5.25 +/- 0.89 43.026% * 51.7748% (0.79 4.42 10.01) = 46.111% kept HA ASN 88 - HA1 GLY 64 20.12 +/- 2.24 0.830% * 0.2554% (0.86 0.02 0.02) = 0.004% HA ASP- 52 - HA1 GLY 64 18.86 +/- 1.92 0.939% * 0.1110% (0.38 0.02 0.02) = 0.002% HA MET 18 - HA1 GLY 64 21.06 +/- 1.58 0.628% * 0.1637% (0.55 0.02 0.02) = 0.002% Distance limit 4.32 A violated in 0 structures by 0.11 A, kept. Peak 2350 (7.99, 3.84, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 5.69, residual support = 35.7: O HN ALA 65 - HA1 GLY 64 3.42 +/- 0.28 95.864% * 99.8187% (0.82 10.0 5.69 35.71) = 99.997% kept HN ALA 24 - HA1 GLY 64 13.88 +/- 1.36 1.701% * 0.0675% (0.55 1.0 0.02 0.02) = 0.001% HD21 ASN 12 - HA1 GLY 64 16.35 +/- 2.38 1.173% * 0.0720% (0.59 1.0 0.02 0.02) = 0.001% HN LYS+ 109 - HA1 GLY 64 36.80 +/-10.22 1.261% * 0.0418% (0.34 1.0 0.02 0.02) = 0.001% Distance limit 4.09 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 = 0.483, support = 4.18, residual support = 20.7: O HN GLY 64 - HA1 GLY 64 2.73 +/- 0.23 75.879% * 94.8685% (0.48 10.0 4.21 20.88) = 99.245% kept HN MET 96 - HA1 GLY 64 18.00 +/- 8.62 12.897% * 4.1540% (0.76 1.0 0.55 0.02) = 0.739% kept HN LEU 31 - HA1 GLY 64 6.23 +/- 0.73 7.646% * 0.0878% (0.44 1.0 0.02 0.02) = 0.009% HN GLY 108 - HA1 GLY 64 34.76 +/- 9.76 1.284% * 0.1617% (0.82 1.0 0.02 0.02) = 0.003% HN TYR 107 - HA1 GLY 64 32.25 +/- 8.78 0.841% * 0.1506% (0.76 1.0 0.02 0.02) = 0.002% HN LYS+ 99 - HA1 GLY 64 20.18 +/- 6.07 0.601% * 0.1617% (0.82 1.0 0.02 0.02) = 0.001% HN GLY 86 - HA1 GLY 64 16.76 +/- 2.02 0.390% * 0.0949% (0.48 1.0 0.02 0.02) = 0.001% HN GLY 87 - HA1 GLY 64 17.29 +/- 1.87 0.361% * 0.1021% (0.52 1.0 0.02 0.02) = 0.001% HN SER 113 - HA1 GLY 64 47.43 +/-11.82 0.050% * 0.1239% (0.63 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA1 GLY 64 55.28 +/-14.03 0.051% * 0.0949% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.34 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 = 4.17, residual support = 7.55: HN LYS+ 66 - HA1 GLY 64 4.83 +/- 0.44 95.342% * 99.4639% (0.70 4.17 7.55) = 99.987% kept HD22 ASN 12 - HA1 GLY 64 16.83 +/- 2.47 3.195% * 0.2565% (0.38 0.02 0.02) = 0.009% QE PHE 16 - HA1 GLY 64 20.54 +/- 1.73 1.463% * 0.2797% (0.41 0.02 0.02) = 0.004% Distance limit 4.75 A violated in 0 structures by 0.23 A, kept. Peak 2353 (7.05, 3.84, 46.72 ppm): 2 chemical-shift based assignments, quality = 0.591, support = 9.47, residual support = 108.2: HD22 ASN 29 - HA1 GLY 64 2.75 +/- 0.62 99.493% * 99.6994% (0.59 9.47 108.15) = 99.998% kept QD TYR 100 - HA1 GLY 64 20.98 +/- 4.99 0.507% * 0.3006% (0.84 0.02 0.02) = 0.002% Distance limit 4.41 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 = 8.33, residual support = 108.2: HN ASN 29 - HA1 GLY 64 2.52 +/- 0.57 100.000% *100.0000% (0.44 8.33 108.15) = 100.000% kept Distance limit 4.22 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 = 4.88, residual support = 35.7: O HN ALA 65 - HA2 GLY 64 2.85 +/- 0.44 97.560% * 99.8146% (0.91 10.0 4.88 35.71) = 99.998% kept HN ALA 24 - HA2 GLY 64 12.70 +/- 1.13 1.302% * 0.0836% (0.76 1.0 0.02 0.02) = 0.001% HD21 ASN 12 - HA2 GLY 64 16.46 +/- 2.16 0.693% * 0.0411% (0.37 1.0 0.02 0.02) = 0.000% HN LYS+ 109 - HA2 GLY 64 36.88 +/-10.68 0.445% * 0.0607% (0.55 1.0 0.02 0.02) = 0.000% Distance limit 4.34 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 = 3.68, residual support = 20.9: O HN GLY 64 - HA2 GLY 64 2.56 +/- 0.25 84.736% * 99.1399% (0.69 10.0 3.68 20.88) = 99.981% kept HN LEU 31 - HA2 GLY 64 5.71 +/- 0.44 8.720% * 0.0942% (0.66 1.0 0.02 0.02) = 0.010% HN MET 96 - HA2 GLY 64 18.14 +/- 7.78 4.244% * 0.1272% (0.89 1.0 0.02 0.02) = 0.006% HN GLY 108 - HA2 GLY 64 34.82 +/-10.14 0.711% * 0.1294% (0.91 1.0 0.02 0.02) = 0.001% HN LYS+ 99 - HA2 GLY 64 20.26 +/- 5.39 0.447% * 0.1294% (0.91 1.0 0.02 0.02) = 0.001% HN GLY 86 - HA2 GLY 64 17.22 +/- 1.78 0.316% * 0.0991% (0.69 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA2 GLY 64 17.74 +/- 1.63 0.274% * 0.1039% (0.73 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 64 32.36 +/- 9.02 0.352% * 0.0787% (0.55 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 64 55.43 +/-14.55 0.141% * 0.0400% (0.28 1.0 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 64 47.57 +/-12.32 0.059% * 0.0582% (0.41 1.0 0.02 0.02) = 0.000% Distance limit 3.61 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 = 7.38, residual support = 165.9: HN LEU 28 - HA2 GLY 64 2.52 +/- 0.56 96.943% * 98.9001% (0.76 7.38 165.92) = 99.995% kept HN VAL 39 - HA2 GLY 64 16.56 +/- 0.86 0.497% * 0.2876% (0.81 0.02 0.02) = 0.001% HN MET 102 - HA2 GLY 64 23.58 +/- 5.86 0.523% * 0.2568% (0.73 0.02 0.02) = 0.001% HN GLN 56 - HA2 GLY 64 18.61 +/- 1.85 0.355% * 0.2203% (0.62 0.02 0.02) = 0.001% HN ASP- 83 - HA2 GLY 64 16.33 +/- 1.48 0.558% * 0.0714% (0.20 0.02 0.02) = 0.000% HN SER 103 - HA2 GLY 64 25.38 +/- 5.80 0.446% * 0.0714% (0.20 0.02 0.02) = 0.000% HN GLU- 101 - HA2 GLY 64 23.50 +/- 5.18 0.280% * 0.0714% (0.20 0.02 0.02) = 0.000% HN ASP- 55 - HA2 GLY 64 19.81 +/- 1.85 0.293% * 0.0495% (0.14 0.02 0.02) = 0.000% HN ASP- 112 - HA2 GLY 64 44.86 +/-12.03 0.105% * 0.0714% (0.20 0.02 0.02) = 0.000% Distance limit 4.43 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 = 9.91, residual support = 108.2: HN ASN 29 - HA2 GLY 64 2.62 +/- 0.48 100.000% *100.0000% (0.69 9.91 108.15) = 100.000% kept Distance limit 4.16 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 = 0.742, support = 1.6, residual support = 1.91: T HB3 SER 67 - HA ALA 65 7.21 +/- 1.50 19.782% * 93.5762% (0.75 10.00 1.65 1.97) = 95.957% kept HA LEU 68 - HA ALA 65 8.64 +/- 1.35 11.215% * 4.0847% (0.82 1.00 0.65 0.33) = 2.375% kept QB SER 95 - HA ALA 65 17.78 +/- 8.42 17.248% * 1.7056% (0.43 1.00 0.52 0.43) = 1.525% kept HB3 SER 27 - HA ALA 65 4.87 +/- 0.80 37.516% * 0.0339% (0.22 1.00 0.02 3.18) = 0.066% HA1 GLY 108 - HA ALA 65 36.63 +/-10.83 9.774% * 0.1039% (0.68 1.00 0.02 0.02) = 0.053% HA LYS+ 33 - HA ALA 65 12.78 +/- 1.23 2.135% * 0.1180% (0.77 1.00 0.02 0.02) = 0.013% HB3 SER 45 - HA ALA 65 18.07 +/- 2.29 0.842% * 0.1256% (0.82 1.00 0.02 0.02) = 0.005% HA VAL 38 - HA ALA 65 20.21 +/- 1.32 0.523% * 0.1089% (0.72 1.00 0.02 0.02) = 0.003% HB THR 41 - HA ALA 65 20.09 +/- 1.71 0.531% * 0.0662% (0.43 1.00 0.02 0.02) = 0.002% HA VAL 39 - HA ALA 65 21.69 +/- 1.01 0.434% * 0.0770% (0.51 1.00 0.02 0.02) = 0.002% Distance limit 4.30 A violated in 10 structures by 1.47 A, kept. Peak 2361 (3.86, 1.40, 60.96 ppm): 11 chemical-shift based assignments, quality = 0.409, support = 3.18, residual support = 20.5: HA1 GLY 64 - QB ALA 65 4.32 +/- 0.28 40.729% * 32.0310% (0.30 4.25 35.71) = 56.307% kept QB SER 95 - QB ALA 65 14.89 +/- 7.43 21.672% * 20.1691% (0.72 1.12 0.43) = 18.865% kept HB3 SER 67 - QB ALA 65 7.01 +/- 0.89 12.408% * 29.4229% (0.45 2.59 1.97) = 15.757% kept HA LEU 68 - QB ALA 65 8.13 +/- 1.46 12.391% * 16.7001% (0.36 1.86 0.33) = 8.931% kept HA1 GLY 108 - QB ALA 65 30.79 +/- 9.15 9.121% * 0.2598% (0.52 0.02 0.02) = 0.102% kept HB THR 41 - QB ALA 65 17.88 +/- 1.40 0.636% * 0.3602% (0.72 0.02 0.02) = 0.010% HB3 SER 45 - QB ALA 65 15.39 +/- 1.80 1.174% * 0.1801% (0.36 0.02 0.02) = 0.009% HA VAL 39 - QB ALA 65 19.33 +/- 0.76 0.479% * 0.3355% (0.67 0.02 0.02) = 0.007% QB SER 103 - QB ALA 65 20.86 +/- 5.21 0.644% * 0.2274% (0.45 0.02 0.02) = 0.006% HD2 PRO 17 - QB ALA 65 22.21 +/- 2.36 0.322% * 0.2598% (0.52 0.02 0.02) = 0.004% QB SER 113 - QB ALA 65 36.24 +/-10.06 0.426% * 0.0544% (0.11 0.02 0.02) = 0.001% Distance limit 4.28 A violated in 0 structures by 0.07 A, kept. Peak 2362 (4.69, 1.40, 60.96 ppm): 5 chemical-shift based assignments, quality = 0.683, support = 3.13, residual support = 9.44: HA ASP- 63 - QB ALA 65 4.88 +/- 0.61 54.683% * 44.4881% (0.61 3.14 15.42) = 51.165% kept HA SER 27 - QB ALA 65 5.27 +/- 0.91 42.355% * 54.8068% (0.76 3.13 3.18) = 48.822% kept HA ASN 88 - QB ALA 65 19.92 +/- 2.33 0.889% * 0.3215% (0.69 0.02 0.02) = 0.006% HA MET 18 - QB ALA 65 20.49 +/- 2.00 0.691% * 0.2692% (0.58 0.02 0.02) = 0.004% HA ASP- 52 - QB ALA 65 16.92 +/- 2.57 1.382% * 0.1144% (0.25 0.02 0.02) = 0.003% Distance limit 4.68 A violated in 0 structures by 0.05 A, kept. Peak 2363 (7.98, 4.35, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.649, support = 3.54, residual support = 20.4: O HN ALA 65 - HA ALA 65 2.77 +/- 0.19 96.211% * 99.7981% (0.65 10.0 3.54 20.41) = 99.998% kept HN ALA 24 - HA ALA 65 12.80 +/- 1.34 1.298% * 0.0565% (0.37 1.0 0.02 0.02) = 0.001% HN LYS+ 109 - HA ALA 65 37.77 +/-11.16 2.184% * 0.0306% (0.20 1.0 0.02 0.02) = 0.001% HD21 ASN 12 - HA ALA 65 19.85 +/- 2.18 0.307% * 0.1148% (0.75 1.0 0.02 0.02) = 0.000% Distance limit 3.36 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 = 5.56, residual support = 34.6: O HN LYS+ 66 - HA ALA 65 3.39 +/- 0.28 99.117% * 99.8714% (0.65 10.0 5.56 34.64) = 99.999% kept HD22 ASN 12 - HA ALA 65 20.39 +/- 2.11 0.528% * 0.0617% (0.40 1.0 0.02 0.02) = 0.000% QE PHE 16 - HA ALA 65 22.81 +/- 2.02 0.355% * 0.0669% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 3.88 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 = 3.77, residual support = 36.8: HD21 ASN 29 - HA ALA 65 3.92 +/- 0.82 100.000% *100.0000% (0.77 3.77 36.83) = 100.000% kept Distance limit 4.57 A violated in 0 structures by 0.10 A, kept. Peak 2366 (7.05, 1.40, 60.96 ppm): 2 chemical-shift based assignments, quality = 0.453, support = 4.52, residual support = 36.8: HD22 ASN 29 - QB ALA 65 4.12 +/- 0.65 98.100% * 99.3271% (0.45 4.52 36.83) = 99.987% kept QD TYR 100 - QB ALA 65 19.28 +/- 4.75 1.900% * 0.6729% (0.69 0.02 0.02) = 0.013% Distance limit 4.61 A violated in 0 structures by 0.07 A, kept. Peak 2367 (7.37, 1.40, 60.96 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 6.2, residual support = 34.6: HN LYS+ 66 - QB ALA 65 3.09 +/- 0.36 98.697% * 99.5860% (0.58 6.20 34.64) = 99.997% kept HD22 ASN 12 - QB ALA 65 17.46 +/- 1.72 0.725% * 0.1985% (0.36 0.02 0.02) = 0.001% QE PHE 16 - QB ALA 65 20.00 +/- 1.94 0.578% * 0.2155% (0.39 0.02 0.02) = 0.001% Distance limit 3.50 A violated in 0 structures by 0.04 A, kept. Peak 2368 (7.49, 1.40, 60.96 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 4.33, residual support = 36.8: HD21 ASN 29 - QB ALA 65 4.28 +/- 0.46 100.000% *100.0000% (0.49 4.33 36.83) = 100.000% kept Distance limit 4.59 A violated in 0 structures by 0.08 A, kept. Peak 2369 (7.98, 1.40, 60.96 ppm): 4 chemical-shift based assignments, quality = 0.581, support = 4.57, residual support = 20.4: O HN ALA 65 - QB ALA 65 2.62 +/- 0.31 95.677% * 99.7981% (0.58 10.0 4.57 20.41) = 99.998% kept HN ALA 24 - QB ALA 65 12.04 +/- 1.44 1.574% * 0.0565% (0.33 1.0 0.02 0.02) = 0.001% HN LYS+ 109 - QB ALA 65 31.72 +/- 9.43 2.318% * 0.0306% (0.18 1.0 0.02 0.02) = 0.001% HD21 ASN 12 - QB ALA 65 17.06 +/- 1.80 0.431% * 0.1148% (0.67 1.0 0.02 0.02) = 0.001% Distance limit 2.73 A violated in 0 structures by 0.09 A, kept. Peak 2370 (4.33, 1.60, 29.90 ppm): 9 chemical-shift based assignments, quality = 0.834, support = 5.18, residual support = 120.4: HA LYS+ 66 - QD LYS+ 66 3.70 +/- 0.83 50.291% * 60.0160% (0.88 5.62 132.80) = 86.750% kept HA ALA 65 - QD LYS+ 66 5.87 +/- 1.17 15.366% * 14.8356% (0.52 2.37 34.64) = 6.552% kept HB2 SER 67 - QD LYS+ 66 6.88 +/- 0.51 10.726% * 11.1817% (0.28 3.27 80.43) = 3.447% kept HA LYS+ 69 - QD LYS+ 66 7.87 +/- 1.05 8.330% * 12.7545% (0.90 1.16 4.18) = 3.054% kept HA SER 95 - QD LYS+ 66 18.59 +/- 7.65 9.044% * 0.6394% (0.59 0.09 0.11) = 0.166% kept HA ASN 29 - QD LYS+ 66 9.78 +/- 1.12 3.628% * 0.2044% (0.84 0.02 0.02) = 0.021% HA ASP- 75 - QD LYS+ 66 14.51 +/- 1.46 1.244% * 0.1849% (0.76 0.02 0.02) = 0.007% HA ASP- 55 - QD LYS+ 66 16.75 +/- 2.15 0.707% * 0.1343% (0.55 0.02 0.02) = 0.003% HA VAL 82 - QD LYS+ 66 17.12 +/- 1.93 0.664% * 0.0493% (0.20 0.02 0.02) = 0.001% Distance limit 3.52 A violated in 0 structures by 0.36 A, kept. Peak 2371 (1.53, 1.42, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.931, support = 4.7, residual support = 132.5: O T HG2 LYS+ 66 - HG3 LYS+ 66 1.75 +/- 0.00 92.705% * 88.3547% (0.93 10.0 10.00 4.70 132.80) = 99.804% kept HB3 LYS+ 69 - HG3 LYS+ 66 7.75 +/- 1.78 1.451% * 10.6842% (0.64 1.0 1.00 3.51 4.18) = 0.189% kept T HB3 LYS+ 58 - HG3 LYS+ 66 11.21 +/- 2.83 0.559% * 0.6241% (0.66 1.0 10.00 0.02 0.02) = 0.004% HG LEU 61 - HG3 LYS+ 66 9.67 +/- 3.28 2.432% * 0.0709% (0.75 1.0 1.00 0.02 0.02) = 0.002% QD LYS+ 69 - HG3 LYS+ 66 7.69 +/- 2.05 1.989% * 0.0197% (0.21 1.0 1.00 0.02 4.18) = 0.000% QD LYS+ 32 - HG3 LYS+ 66 10.53 +/- 1.59 0.600% * 0.0364% (0.38 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HG3 LYS+ 66 15.99 +/- 1.12 0.128% * 0.0573% (0.60 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG3 LYS+ 66 18.59 +/- 1.92 0.089% * 0.0709% (0.75 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 118 - HG3 LYS+ 66 58.40 +/-15.54 0.045% * 0.0817% (0.86 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.55 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 = 0.931, support = 4.96, residual support = 132.5: O HB3 LYS+ 66 - HG3 LYS+ 66 2.41 +/- 0.11 65.640% * 98.8603% (0.93 10.0 4.97 132.80) = 99.619% kept QD1 LEU 71 - HG3 LYS+ 66 3.78 +/- 1.08 29.822% * 0.8196% (0.23 1.0 0.66 49.07) = 0.375% kept HB2 LEU 61 - HG3 LYS+ 66 9.62 +/- 2.70 3.375% * 0.0913% (0.86 1.0 0.02 0.02) = 0.005% QB GLU- 3 - HG3 LYS+ 66 11.92 +/- 1.81 0.586% * 0.0887% (0.84 1.0 0.02 0.02) = 0.001% HD2 LYS+ 20 - HG3 LYS+ 66 18.63 +/- 1.82 0.162% * 0.0986% (0.93 1.0 0.02 0.02) = 0.000% QB ARG+ 78 - HG3 LYS+ 66 15.49 +/- 1.31 0.283% * 0.0196% (0.18 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 LYS+ 66 35.50 +/-11.48 0.132% * 0.0220% (0.21 1.0 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.527, support = 4.98, residual support = 132.0: O T HB2 LYS+ 66 - HG3 LYS+ 66 3.02 +/- 0.03 83.109% * 92.5535% (0.53 10.0 10.00 5.00 132.80) = 99.418% kept HB2 LYS+ 69 - HG3 LYS+ 66 7.22 +/- 1.85 8.951% * 4.7825% (0.26 1.0 1.00 2.10 4.18) = 0.553% kept T QB GLU- 60 - HG3 LYS+ 66 10.23 +/- 1.90 3.325% * 0.4076% (0.23 1.0 10.00 0.02 0.02) = 0.018% T QB GLU- 101 - HG3 LYS+ 66 24.01 +/- 4.82 0.275% * 1.5091% (0.86 1.0 10.00 0.02 0.02) = 0.005% HG3 GLU- 3 - HG3 LYS+ 66 13.76 +/- 1.73 0.986% * 0.1602% (0.92 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 33 - HG3 LYS+ 66 13.93 +/- 1.28 0.937% * 0.1309% (0.75 1.0 1.00 0.02 0.02) = 0.002% QB GLU- 94 - HG3 LYS+ 66 18.60 +/- 5.44 0.738% * 0.0733% (0.42 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 98 - HG3 LYS+ 66 19.99 +/- 4.14 0.469% * 0.0926% (0.53 1.0 1.00 0.02 0.02) = 0.001% QB GLU- 89 - HG3 LYS+ 66 19.88 +/- 2.35 0.330% * 0.1309% (0.75 1.0 1.00 0.02 0.02) = 0.001% HB VAL 39 - HG3 LYS+ 66 20.91 +/- 1.89 0.274% * 0.1187% (0.68 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HG3 LYS+ 66 17.23 +/- 3.07 0.608% * 0.0408% (0.23 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.186, support = 4.67, residual support = 11.9: HB2 ASP- 70 - HG3 LYS+ 66 3.21 +/- 1.58 57.694% * 67.0860% (0.18 5.27 12.24) = 81.934% kept HB2 ASP- 63 - HG3 LYS+ 66 5.13 +/- 2.02 33.525% * 25.1797% (0.18 1.98 10.25) = 17.870% kept HE3 LYS+ 58 - HG3 LYS+ 66 11.22 +/- 3.67 5.012% * 1.2421% (0.90 0.02 0.02) = 0.132% kept HG2 MET 26 - HG3 LYS+ 66 10.95 +/- 0.90 1.019% * 1.1165% (0.81 0.02 0.02) = 0.024% HE2 LYS+ 33 - HG3 LYS+ 66 14.59 +/- 1.70 0.510% * 1.2421% (0.90 0.02 0.02) = 0.013% HB2 PHE 51 - HG3 LYS+ 66 15.71 +/- 1.74 0.465% * 1.2757% (0.93 0.02 0.02) = 0.013% HB2 ASP- 30 - HG3 LYS+ 66 10.35 +/- 0.85 1.400% * 0.2547% (0.18 0.02 0.02) = 0.008% HB2 ASP- 55 - HG3 LYS+ 66 20.66 +/- 2.68 0.222% * 0.9836% (0.71 0.02 0.02) = 0.005% HB3 TYR 107 - HG3 LYS+ 66 35.97 +/-10.27 0.070% * 1.2616% (0.92 0.02 0.02) = 0.002% HB3 PHE 16 - HG3 LYS+ 66 26.03 +/- 1.61 0.082% * 0.3579% (0.26 0.02 0.02) = 0.001% Distance limit 3.39 A violated in 0 structures by 0.02 A, kept. Peak 2375 (4.33, 1.42, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.853, support = 5.16, residual support = 106.1: O HA LYS+ 66 - HG3 LYS+ 66 3.54 +/- 0.48 53.697% * 37.4196% (0.90 10.0 1.00 5.92 132.80) = 75.690% kept T HA LYS+ 69 - HG3 LYS+ 66 7.62 +/- 1.62 8.292% * 37.1656% (0.93 1.0 10.00 1.93 4.18) = 11.608% kept T HA ALA 65 - HG3 LYS+ 66 6.29 +/- 1.01 13.400% * 21.9521% (0.53 1.0 10.00 3.62 34.64) = 11.081% kept HB2 SER 67 - HG3 LYS+ 66 5.92 +/- 1.23 17.872% * 2.2425% (0.29 1.0 1.00 3.75 80.43) = 1.510% kept T HA SER 95 - HG3 LYS+ 66 21.13 +/- 7.94 2.518% * 1.1198% (0.60 1.0 10.00 0.09 0.11) = 0.106% kept HA ASN 29 - HG3 LYS+ 66 10.49 +/- 1.05 2.470% * 0.0358% (0.86 1.0 1.00 0.02 0.02) = 0.003% HA ASP- 75 - HG3 LYS+ 66 14.91 +/- 1.65 0.935% * 0.0324% (0.78 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 55 - HG3 LYS+ 66 18.64 +/- 2.26 0.420% * 0.0235% (0.57 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - HG3 LYS+ 66 18.93 +/- 2.02 0.396% * 0.0086% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.01 A, kept. Peak 2376 (1.42, 1.53, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.924, support = 4.7, residual support = 132.0: O T HG3 LYS+ 66 - HG2 LYS+ 66 1.75 +/- 0.00 93.005% * 87.5966% (0.93 10.0 10.00 4.70 132.80) = 99.232% kept QB ALA 65 - HG2 LYS+ 66 4.71 +/- 0.49 5.220% * 12.0639% (0.68 1.0 1.00 3.76 34.64) = 0.767% kept HB3 LYS+ 58 - HG2 LYS+ 66 11.37 +/- 2.88 0.579% * 0.0857% (0.91 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 58 - HG2 LYS+ 66 11.68 +/- 2.62 0.493% * 0.0876% (0.93 1.0 1.00 0.02 0.02) = 0.001% QB ALA 13 - HG2 LYS+ 66 18.91 +/- 2.31 0.107% * 0.0836% (0.88 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - HG2 LYS+ 66 14.35 +/- 1.51 0.189% * 0.0220% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG2 LYS+ 66 14.31 +/- 1.90 0.210% * 0.0136% (0.14 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 9 - HG2 LYS+ 66 17.98 +/- 2.29 0.105% * 0.0273% (0.29 1.0 1.00 0.02 0.02) = 0.000% HG2 ARG+ 78 - HG2 LYS+ 66 17.90 +/- 1.52 0.094% * 0.0197% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.57 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 = 5.17, residual support = 49.1: QD2 LEU 71 - HG2 LYS+ 66 2.42 +/- 0.92 92.408% * 99.0360% (0.84 5.18 49.07) = 99.973% kept HB3 LEU 50 - HG2 LYS+ 66 10.22 +/- 1.50 4.056% * 0.3827% (0.84 0.02 0.02) = 0.017% QG2 THR 10 - HG2 LYS+ 66 14.31 +/- 1.90 1.517% * 0.4212% (0.92 0.02 0.02) = 0.007% QB ALA 81 - HG2 LYS+ 66 12.80 +/- 1.60 2.020% * 0.1602% (0.35 0.02 0.02) = 0.004% Distance limit 3.60 A violated in 0 structures by 0.05 A, kept. Peak 2378 (0.81, 1.53, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.283, support = 4.35, residual support = 44.6: HG LEU 71 - HG2 LYS+ 66 3.41 +/- 1.18 54.482% * 74.8462% (0.23 1.00 4.80 49.07) = 90.225% kept QD2 LEU 28 - HG2 LYS+ 66 6.18 +/- 1.36 19.586% * 11.7248% (0.64 1.00 0.27 6.83) = 5.081% kept T QD2 LEU 61 - HG2 LYS+ 66 7.91 +/- 2.44 18.092% * 11.5443% (0.86 10.00 0.02 0.02) = 4.621% kept QD2 LEU 7 - HG2 LYS+ 66 11.85 +/- 1.32 1.801% * 0.7585% (0.57 1.00 0.02 0.02) = 0.030% QG2 THR 10 - HG2 LYS+ 66 14.31 +/- 1.90 1.419% * 0.7639% (0.57 1.00 0.02 0.02) = 0.024% QG2 ILE 79 - HG2 LYS+ 66 11.04 +/- 1.10 2.382% * 0.1930% (0.14 1.00 0.02 0.02) = 0.010% QG2 VAL 84 - HG2 LYS+ 66 12.93 +/- 1.92 2.237% * 0.1692% (0.13 1.00 0.02 0.02) = 0.008% Distance limit 3.21 A violated in 1 structures by 0.36 A, kept. Peak 2379 (2.94, 1.53, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.319, support = 2.99, residual support = 11.5: HB2 ASP- 70 - HG2 LYS+ 66 4.17 +/- 1.37 45.058% * 58.5598% (0.32 3.49 12.24) = 63.687% kept HB2 ASP- 63 - HG2 LYS+ 66 4.53 +/- 1.36 42.022% * 35.5807% (0.32 2.12 10.25) = 36.089% kept HE3 LYS+ 58 - HG2 LYS+ 66 11.50 +/- 3.76 4.935% * 0.9815% (0.93 0.02 0.02) = 0.117% kept HG2 MET 26 - HG2 LYS+ 66 11.27 +/- 1.19 1.952% * 0.6757% (0.64 0.02 0.02) = 0.032% HE2 LYS+ 33 - HG2 LYS+ 66 14.28 +/- 1.82 0.955% * 0.9815% (0.93 0.02 0.02) = 0.023% HB2 ASP- 30 - HG2 LYS+ 66 10.37 +/- 1.27 2.570% * 0.3355% (0.32 0.02 0.02) = 0.021% HB2 PHE 51 - HG2 LYS+ 66 15.78 +/- 1.96 0.730% * 0.8822% (0.84 0.02 0.02) = 0.016% HB3 TYR 107 - HG2 LYS+ 66 35.61 +/-10.31 0.308% * 0.8533% (0.81 0.02 0.02) = 0.006% HB2 ASP- 55 - HG2 LYS+ 66 20.68 +/- 3.04 0.360% * 0.5569% (0.53 0.02 0.02) = 0.005% HD3 ARG+ 74 - HG2 LYS+ 66 14.23 +/- 2.63 0.976% * 0.1518% (0.14 0.02 0.02) = 0.004% HB3 PHE 16 - HG2 LYS+ 66 25.98 +/- 1.47 0.135% * 0.4410% (0.42 0.02 0.02) = 0.001% Distance limit 3.44 A violated in 0 structures by 0.06 A, kept. Peak 2380 (4.34, 1.53, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.917, support = 5.26, residual support = 122.1: O HA LYS+ 66 - HG2 LYS+ 66 3.46 +/- 0.63 58.294% * 53.9249% (0.93 10.0 1.00 5.57 132.80) = 90.237% kept T HA LYS+ 69 - HG2 LYS+ 66 8.53 +/- 1.26 4.937% * 33.6958% (0.92 1.0 10.00 1.27 4.18) = 4.775% kept HA ALA 65 - HG2 LYS+ 66 5.86 +/- 0.80 17.694% * 7.7209% (0.71 1.0 1.00 3.74 34.64) = 3.922% kept HB2 SER 67 - HG2 LYS+ 66 6.90 +/- 1.17 9.372% * 3.4573% (0.45 1.0 1.00 2.63 80.43) = 0.930% kept T HA SER 95 - HG2 LYS+ 66 20.65 +/- 8.39 4.172% * 1.0817% (0.42 1.0 10.00 0.09 0.11) = 0.130% kept HA ASN 29 - HG2 LYS+ 66 10.13 +/- 0.97 3.022% * 0.0539% (0.93 1.0 1.00 0.02 0.02) = 0.005% HA ASP- 75 - HG2 LYS+ 66 15.64 +/- 1.48 0.810% * 0.0350% (0.60 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 55 - HG2 LYS+ 66 18.75 +/- 2.52 0.576% * 0.0222% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA VAL 4 - HG2 LYS+ 66 13.93 +/- 1.42 1.123% * 0.0083% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.06 A, kept. Peak 2381 (1.90, 1.78, 35.07 ppm): 20 chemical-shift based assignments, quality = 0.87, support = 4.97, residual support = 132.8: O HB2 LYS+ 66 - HB3 LYS+ 66 1.75 +/- 0.00 94.664% * 98.6902% (0.87 10.0 1.00 4.97 132.80) = 99.997% kept T HG3 GLU- 3 - HB3 LYS+ 66 13.95 +/- 0.96 0.196% * 0.7344% (0.65 1.0 10.00 0.02 0.02) = 0.002% HB3 LYS+ 33 - HB3 LYS+ 66 14.01 +/- 1.46 0.209% * 0.1069% (0.94 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - HB3 LYS+ 66 18.65 +/- 4.91 0.147% * 0.0893% (0.79 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - QB ARG+ 78 8.57 +/- 0.90 0.903% * 0.0135% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB3 GLN 56 - HB3 LYS+ 66 18.03 +/- 4.33 0.158% * 0.0648% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - QB ARG+ 78 9.51 +/- 1.99 1.354% * 0.0044% (0.04 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 94 - QB ARG+ 78 16.46 +/- 4.31 0.256% * 0.0185% (0.16 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - QB ARG+ 78 20.61 +/- 6.49 0.332% * 0.0126% (0.11 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 101 - HB3 LYS+ 66 23.84 +/- 4.74 0.058% * 0.0605% (0.53 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - HB3 LYS+ 66 20.23 +/- 2.77 0.074% * 0.0440% (0.39 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 66 - QB ARG+ 78 16.62 +/- 2.34 0.149% * 0.0205% (0.18 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 89 - QB ARG+ 78 12.59 +/- 2.21 0.322% * 0.0091% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 3 - QB ARG+ 78 14.55 +/- 0.59 0.168% * 0.0152% (0.13 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - QB ARG+ 78 17.81 +/- 4.71 0.509% * 0.0049% (0.04 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 33 - QB ARG+ 78 17.02 +/- 1.32 0.110% * 0.0222% (0.20 1.0 1.00 0.02 0.02) = 0.000% QB GLU- 98 - HB3 LYS+ 66 19.92 +/- 3.98 0.102% * 0.0238% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - HB3 LYS+ 66 21.19 +/- 2.79 0.065% * 0.0365% (0.32 1.0 1.00 0.02 0.02) = 0.000% HB VAL 39 - QB ARG+ 78 14.91 +/- 2.10 0.174% * 0.0076% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 GLU- 19 - HB3 LYS+ 66 22.43 +/- 1.95 0.050% * 0.0212% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.263, support = 2.57, residual support = 28.3: HB2 PHE 51 - QB ARG+ 78 2.98 +/- 1.29 39.493% * 25.4187% (0.18 2.96 52.15) = 41.231% kept HB2 ASP- 70 - HB3 LYS+ 66 3.78 +/- 0.94 24.827% * 40.0510% (0.32 2.54 12.24) = 40.841% kept HB2 ASP- 63 - HB3 LYS+ 66 5.89 +/- 2.14 15.226% * 27.9267% (0.32 1.77 10.25) = 17.464% kept HE3 LYS+ 58 - HB3 LYS+ 66 12.07 +/- 4.80 9.021% * 0.9218% (0.94 0.02 0.02) = 0.342% kept HG2 MET 26 - HB3 LYS+ 66 10.81 +/- 1.39 1.412% * 0.6346% (0.65 0.02 0.02) = 0.037% HB2 PHE 51 - HB3 LYS+ 66 16.37 +/- 3.32 0.413% * 0.8285% (0.85 0.02 0.02) = 0.014% HB2 ASP- 30 - HB3 LYS+ 66 10.30 +/- 0.93 1.073% * 0.3151% (0.32 0.02 0.02) = 0.014% HE2 LYS+ 33 - HB3 LYS+ 66 14.55 +/- 1.61 0.363% * 0.9218% (0.94 0.02 0.02) = 0.014% HB2 ASP- 55 - QB ARG+ 78 8.01 +/- 1.46 2.086% * 0.1085% (0.11 0.02 0.02) = 0.009% HE3 LYS+ 58 - QB ARG+ 78 10.03 +/- 0.89 1.034% * 0.1913% (0.20 0.02 0.02) = 0.008% HB3 PHE 16 - QB ARG+ 78 10.42 +/- 1.35 1.547% * 0.0860% (0.09 0.02 0.02) = 0.005% HB2 ASP- 55 - HB3 LYS+ 66 21.43 +/- 4.03 0.206% * 0.5230% (0.53 0.02 0.02) = 0.004% HB3 TYR 107 - QB ARG+ 78 32.38 +/-10.66 0.441% * 0.1663% (0.17 0.02 0.02) = 0.003% HB3 TYR 107 - HB3 LYS+ 66 35.54 +/-10.43 0.076% * 0.8013% (0.82 0.02 0.02) = 0.002% HD3 ARG+ 74 - HB3 LYS+ 66 13.90 +/- 1.75 0.413% * 0.1425% (0.15 0.02 0.02) = 0.002% HG2 MET 26 - QB ARG+ 78 14.58 +/- 1.32 0.430% * 0.1317% (0.13 0.02 0.02) = 0.002% HE2 LYS+ 33 - QB ARG+ 78 17.90 +/- 1.70 0.177% * 0.1913% (0.20 0.02 0.02) = 0.001% HB3 PHE 16 - HB3 LYS+ 66 26.56 +/- 3.04 0.069% * 0.4142% (0.42 0.02 0.02) = 0.001% HD3 ARG+ 74 - QB ARG+ 78 10.77 +/- 0.71 0.849% * 0.0296% (0.03 0.02 0.02) = 0.001% HB2 ASP- 63 - QB ARG+ 78 15.52 +/- 1.19 0.301% * 0.0654% (0.07 0.02 0.02) = 0.001% HB2 ASP- 70 - QB ARG+ 78 15.55 +/- 1.23 0.294% * 0.0654% (0.07 0.02 0.02) = 0.001% HB2 ASP- 30 - QB ARG+ 78 16.34 +/- 0.81 0.248% * 0.0654% (0.07 0.02 0.02) = 0.001% Distance limit 3.60 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 = 0.608, support = 5.83, residual support = 132.0: O HA LYS+ 66 - HB3 LYS+ 66 2.65 +/- 0.27 66.219% * 88.0298% (0.61 10.0 5.86 132.80) = 99.237% kept HA ALA 65 - HB3 LYS+ 66 6.27 +/- 0.38 6.058% * 4.6261% (0.21 1.0 3.05 34.64) = 0.477% kept HA LYS+ 69 - HB3 LYS+ 66 8.30 +/- 0.57 2.412% * 6.6096% (0.68 1.0 1.34 4.18) = 0.271% kept HA ASP- 55 - QB ARG+ 78 5.75 +/- 1.34 10.306% * 0.0267% (0.18 1.0 0.02 0.02) = 0.005% HB2 SER 27 - HB3 LYS+ 66 7.26 +/- 1.35 6.972% * 0.0210% (0.15 1.0 0.02 1.41) = 0.002% HA ASN 29 - HB3 LYS+ 66 10.84 +/- 1.22 1.390% * 0.0770% (0.53 1.0 0.02 0.02) = 0.002% HA SER 95 - HB3 LYS+ 66 21.16 +/- 7.43 0.602% * 0.1313% (0.91 1.0 0.02 0.11) = 0.001% HA ASP- 75 - QB ARG+ 78 8.86 +/- 0.36 1.917% * 0.0282% (0.20 1.0 0.02 0.02) = 0.001% HA ASP- 75 - HB3 LYS+ 66 15.33 +/- 0.68 0.375% * 0.1358% (0.94 1.0 0.02 0.02) = 0.001% HA ASP- 55 - HB3 LYS+ 66 19.37 +/- 3.58 0.308% * 0.1287% (0.89 1.0 0.02 0.02) = 0.001% HA VAL 82 - HB3 LYS+ 66 19.43 +/- 3.24 0.327% * 0.0770% (0.53 1.0 0.02 0.02) = 0.000% HA VAL 82 - QB ARG+ 78 11.51 +/- 0.55 0.892% * 0.0160% (0.11 1.0 0.02 0.02) = 0.000% HA LYS+ 69 - QB ARG+ 78 12.51 +/- 1.00 0.685% * 0.0205% (0.14 1.0 0.02 0.02) = 0.000% HA SER 95 - QB ARG+ 78 19.64 +/- 3.49 0.290% * 0.0273% (0.19 1.0 0.02 0.02) = 0.000% HA LYS+ 66 - QB ARG+ 78 17.27 +/- 1.98 0.362% * 0.0183% (0.13 1.0 0.02 0.02) = 0.000% HA ASN 29 - QB ARG+ 78 16.05 +/- 1.75 0.335% * 0.0160% (0.11 1.0 0.02 0.02) = 0.000% HA ALA 65 - QB ARG+ 78 18.09 +/- 1.85 0.283% * 0.0063% (0.04 1.0 0.02 0.02) = 0.000% HB2 SER 27 - QB ARG+ 78 17.26 +/- 0.89 0.267% * 0.0044% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.89 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 = 4.7, residual support = 132.3: O HG2 LYS+ 66 - HB2 LYS+ 66 2.63 +/- 0.13 86.060% * 88.2098% (0.79 10.0 4.71 132.80) = 99.628% kept QD LYS+ 69 - HB2 LYS+ 66 8.89 +/- 1.19 2.862% * 5.0325% (0.53 1.0 1.68 4.18) = 0.189% kept HB3 LYS+ 69 - HB2 LYS+ 66 9.37 +/- 0.69 2.057% * 6.3890% (0.92 1.0 1.23 4.18) = 0.172% kept HG LEU 61 - HB2 LYS+ 66 10.11 +/- 3.18 4.960% * 0.1056% (0.94 1.0 0.02 0.02) = 0.007% HB3 LYS+ 58 - HB2 LYS+ 66 12.32 +/- 4.10 3.280% * 0.0684% (0.61 1.0 0.02 0.02) = 0.003% HD3 LYS+ 20 - HB2 LYS+ 66 19.60 +/- 2.32 0.252% * 0.1056% (0.94 1.0 0.02 0.02) = 0.000% QD LYS+ 118 - HB2 LYS+ 66 57.64 +/-15.73 0.207% * 0.0598% (0.53 1.0 0.02 0.02) = 0.000% QD LYS+ 21 - HB2 LYS+ 66 17.15 +/- 0.95 0.323% * 0.0294% (0.26 1.0 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.907, support = 4.93, residual support = 126.3: O T HG3 LYS+ 66 - HB2 LYS+ 66 3.02 +/- 0.03 66.121% * 83.8184% (0.91 10.0 10.00 5.00 132.80) = 93.393% kept QB ALA 65 - HB2 LYS+ 66 4.40 +/- 0.67 24.632% * 15.8906% (0.87 1.0 1.00 3.96 34.64) = 6.596% kept HB3 LYS+ 58 - HB2 LYS+ 66 12.32 +/- 4.10 4.483% * 0.0828% (0.90 1.0 1.00 0.02 0.02) = 0.006% HG2 LYS+ 58 - HB2 LYS+ 66 12.59 +/- 3.87 2.648% * 0.0753% (0.82 1.0 1.00 0.02 0.02) = 0.003% QB ALA 13 - HB2 LYS+ 66 19.72 +/- 2.82 0.384% * 0.0664% (0.72 1.0 1.00 0.02 0.02) = 0.000% HB2 ARG+ 74 - HB2 LYS+ 66 15.22 +/- 0.70 0.529% * 0.0389% (0.42 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB2 LYS+ 66 15.19 +/- 2.71 0.821% * 0.0142% (0.15 1.0 1.00 0.02 0.02) = 0.000% HG13 ILE 9 - HB2 LYS+ 66 18.96 +/- 2.79 0.381% * 0.0134% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.86 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 = 5.53, residual support = 49.1: T QD2 LEU 71 - HB2 LYS+ 66 3.05 +/- 0.76 95.664% * 99.7487% (0.85 10.00 5.53 49.07) = 99.996% kept HB3 LEU 50 - HB2 LYS+ 66 11.23 +/- 2.83 2.203% * 0.0997% (0.85 1.00 0.02 0.02) = 0.002% QG2 THR 10 - HB2 LYS+ 66 15.19 +/- 2.71 0.882% * 0.1098% (0.93 1.00 0.02 0.02) = 0.001% QB ALA 81 - HB2 LYS+ 66 13.62 +/- 2.34 1.251% * 0.0417% (0.35 1.00 0.02 0.02) = 0.001% Distance limit 3.80 A violated in 0 structures by 0.02 A, kept. Peak 2387 (0.83, 1.91, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.93, support = 4.72, residual support = 48.3: HG LEU 71 - HB2 LYS+ 66 4.13 +/- 0.95 64.424% * 89.1047% (0.94 4.78 49.07) = 98.363% kept QD1 LEU 68 - HB2 LYS+ 66 9.06 +/- 0.72 10.508% * 8.5461% (0.35 1.22 5.21) = 1.539% kept QD2 LEU 61 - HB2 LYS+ 66 8.63 +/- 2.55 11.599% * 0.1536% (0.39 0.02 0.02) = 0.031% QG2 ILE 79 - HB2 LYS+ 66 11.88 +/- 1.76 3.081% * 0.3662% (0.92 0.02 0.02) = 0.019% QG2 VAL 84 - HB2 LYS+ 66 13.63 +/- 2.09 2.171% * 0.3605% (0.91 0.02 0.02) = 0.013% QG1 VAL 84 - HB2 LYS+ 66 14.44 +/- 1.97 1.926% * 0.2713% (0.68 0.02 0.02) = 0.009% QG2 THR 10 - HB2 LYS+ 66 15.19 +/- 2.71 1.664% * 0.2561% (0.65 0.02 0.02) = 0.007% QG2 ILE 9 - HB2 LYS+ 66 15.83 +/- 2.39 1.475% * 0.2855% (0.72 0.02 0.02) = 0.007% QD1 ILE 9 - HB2 LYS+ 66 15.91 +/- 2.14 1.372% * 0.2417% (0.61 0.02 0.02) = 0.006% QG2 VAL 39 - HB2 LYS+ 66 19.04 +/- 2.04 0.760% * 0.2991% (0.75 0.02 0.02) = 0.004% QD2 LEU 37 - HB2 LYS+ 66 18.46 +/- 1.70 1.020% * 0.1153% (0.29 0.02 0.02) = 0.002% Distance limit 4.01 A violated in 3 structures by 0.45 A, kept. Peak 2388 (4.33, 1.91, 35.07 ppm): 9 chemical-shift based assignments, quality = 0.783, support = 5.89, residual support = 131.8: O HA LYS+ 66 - HB2 LYS+ 66 2.48 +/- 0.17 83.441% * 82.2159% (0.79 10.0 5.92 132.80) = 98.907% kept HA ALA 65 - HB2 LYS+ 66 5.71 +/- 0.39 7.625% * 6.4486% (0.35 1.0 3.49 34.64) = 0.709% kept HB2 SER 67 - HB2 LYS+ 66 7.04 +/- 0.25 3.734% * 3.8357% (0.17 1.0 4.45 80.43) = 0.206% kept HA LYS+ 69 - HB2 LYS+ 66 9.26 +/- 0.50 1.686% * 7.1317% (0.85 1.0 1.62 4.18) = 0.173% kept HA SER 95 - HB2 LYS+ 66 20.92 +/- 8.05 1.412% * 0.0822% (0.79 1.0 0.02 0.11) = 0.002% HA ASN 29 - HB2 LYS+ 66 10.73 +/- 1.03 1.311% * 0.0752% (0.72 1.0 0.02 0.02) = 0.001% HA ASP- 75 - HB2 LYS+ 66 16.44 +/- 0.74 0.307% * 0.0950% (0.91 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HB2 LYS+ 66 19.78 +/- 3.65 0.237% * 0.0788% (0.75 1.0 0.02 0.02) = 0.000% HA VAL 82 - HB2 LYS+ 66 19.56 +/- 2.73 0.247% * 0.0369% (0.35 1.0 0.02 0.02) = 0.000% Distance limit 3.94 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 = 6.88, residual support = 132.8: HN LYS+ 66 - QD LYS+ 66 3.30 +/- 0.69 98.514% * 99.8552% (0.86 6.88 132.80) = 99.999% kept HD22 ASN 12 - QD LYS+ 66 18.71 +/- 2.34 0.824% * 0.0683% (0.20 0.02 0.02) = 0.001% QE PHE 16 - QD LYS+ 66 20.75 +/- 1.85 0.662% * 0.0765% (0.23 0.02 0.02) = 0.001% Distance limit 4.33 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 = 6.64, residual support = 80.4: HN SER 67 - QD LYS+ 66 4.04 +/- 0.51 97.568% * 99.7135% (0.90 6.64 80.43) = 99.993% kept HN ALA 81 - QD LYS+ 66 15.34 +/- 1.83 2.432% * 0.2865% (0.86 0.02 0.02) = 0.007% Distance limit 4.56 A violated in 0 structures by 0.04 A, kept. Peak 2391 (7.38, 1.53, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.883, support = 7.27, residual support = 132.8: HN LYS+ 66 - HG2 LYS+ 66 2.91 +/- 0.89 99.013% * 99.8628% (0.88 7.27 132.80) = 99.999% kept HD22 ASN 12 - HG2 LYS+ 66 20.34 +/- 2.42 0.573% * 0.0647% (0.21 0.02 0.02) = 0.000% QE PHE 16 - HG2 LYS+ 66 22.45 +/- 1.51 0.414% * 0.0725% (0.23 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.04 A, kept. Peak 2393 (7.38, 1.42, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.883, support = 7.37, residual support = 132.8: HN LYS+ 66 - HG3 LYS+ 66 3.31 +/- 0.93 98.841% * 99.8649% (0.88 7.37 132.80) = 99.999% kept QE PHE 16 - HG3 LYS+ 66 22.48 +/- 1.79 0.574% * 0.0714% (0.23 0.02 0.02) = 0.000% HD22 ASN 12 - HG3 LYS+ 66 20.80 +/- 2.51 0.584% * 0.0637% (0.21 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.08 A, kept. Peak 2394 (8.69, 1.42, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.926, support = 6.62, residual support = 80.4: HN SER 67 - HG3 LYS+ 66 2.79 +/- 1.36 98.047% * 99.7126% (0.93 6.62 80.43) = 99.994% kept HN ALA 81 - HG3 LYS+ 66 16.68 +/- 1.85 1.953% * 0.2874% (0.88 0.02 0.02) = 0.006% Distance limit 4.48 A violated in 0 structures by 0.12 A, kept. Peak 2395 (7.38, 1.78, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.891, support = 7.27, residual support = 132.8: O HN LYS+ 66 - HB3 LYS+ 66 3.33 +/- 0.41 92.346% * 99.9191% (0.89 10.0 7.27 132.80) = 99.999% kept QE PHE 16 - QB ARG+ 78 10.20 +/- 1.26 4.496% * 0.0055% (0.05 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - QB ARG+ 78 16.47 +/- 1.41 0.817% * 0.0207% (0.18 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - HB3 LYS+ 66 21.26 +/- 3.26 0.413% * 0.0235% (0.21 1.0 0.02 0.02) = 0.000% QE PHE 16 - HB3 LYS+ 66 22.85 +/- 2.87 0.308% * 0.0263% (0.23 1.0 0.02 0.02) = 0.000% HD22 ASN 12 - QB ARG+ 78 13.92 +/- 1.25 1.621% * 0.0049% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.01 A, kept. Peak 2396 (8.69, 1.78, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.933, support = 7.33, residual support = 80.4: HN SER 67 - HB3 LYS+ 66 2.74 +/- 0.91 90.361% * 98.5233% (0.93 7.34 80.43) = 99.901% kept HN ALA 81 - QB ARG+ 78 7.72 +/- 0.49 7.205% * 1.1646% (0.18 0.44 0.02) = 0.094% HN ALA 81 - HB3 LYS+ 66 17.18 +/- 3.25 1.359% * 0.2563% (0.89 0.02 0.02) = 0.004% HN SER 67 - QB ARG+ 78 15.89 +/- 1.67 1.074% * 0.0557% (0.19 0.02 0.02) = 0.001% Distance limit 4.31 A violated in 0 structures by 0.01 A, kept. Peak 2397 (7.37, 1.91, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.684, support = 7.37, residual support = 132.8: O HN LYS+ 66 - HB2 LYS+ 66 2.83 +/- 0.53 99.322% * 99.8714% (0.68 10.0 7.37 132.80) = 100.000% kept HD22 ASN 12 - HB2 LYS+ 66 21.27 +/- 2.86 0.412% * 0.0617% (0.42 1.0 0.02 0.02) = 0.000% QE PHE 16 - HB2 LYS+ 66 23.39 +/- 2.49 0.266% * 0.0669% (0.46 1.0 0.02 0.02) = 0.000% Distance limit 3.70 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 = 7.28, residual support = 80.4: HN SER 67 - HB2 LYS+ 66 3.74 +/- 0.42 96.806% * 99.7252% (0.89 7.28 80.43) = 99.995% kept HN ALA 81 - HB2 LYS+ 66 17.55 +/- 2.77 1.792% * 0.2103% (0.68 0.02 0.02) = 0.004% HN VAL 84 - HB2 LYS+ 66 18.14 +/- 2.52 1.402% * 0.0645% (0.21 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.02 A, kept. Peak 2399 (7.38, 4.34, 56.10 ppm): 3 chemical-shift based assignments, quality = 0.85, support = 7.39, residual support = 132.6: O HN LYS+ 66 - HA LYS+ 66 2.86 +/- 0.08 95.401% * 97.4435% (0.85 10.0 7.40 132.80) = 99.884% kept HN LYS+ 66 - HA ASN 29 8.24 +/- 0.66 4.287% * 2.5054% (0.61 1.0 0.71 0.02) = 0.115% kept HN LYS+ 66 - HA ASP- 55 20.28 +/- 2.52 0.312% * 0.0512% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 3.49 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 = 6.64, residual support = 80.4: O HN SER 67 - HA LYS+ 66 2.88 +/- 0.41 90.931% * 99.6509% (0.81 10.0 6.64 80.43) = 99.995% kept HN SER 67 - HA ASN 29 10.89 +/- 0.89 2.156% * 0.0720% (0.58 1.0 0.02 0.02) = 0.002% HN ALA 81 - HA ASN 29 12.88 +/- 2.29 1.825% * 0.0553% (0.45 1.0 0.02 0.02) = 0.001% HN ALA 81 - HA ASP- 55 13.60 +/- 1.63 1.131% * 0.0402% (0.33 1.0 0.02 0.02) = 0.001% HN ALA 81 - HA LYS+ 66 18.25 +/- 2.07 0.524% * 0.0765% (0.62 1.0 0.02 0.02) = 0.000% HN VAL 84 - HA ASN 29 11.19 +/- 2.30 2.264% * 0.0170% (0.14 1.0 0.02 0.02) = 0.000% HN SER 67 - HA ASP- 55 19.36 +/- 2.60 0.418% * 0.0523% (0.42 1.0 0.02 0.02) = 0.000% HN VAL 84 - HA LYS+ 66 18.92 +/- 1.73 0.441% * 0.0235% (0.19 1.0 0.02 0.02) = 0.000% HN VAL 84 - HA ASP- 55 20.44 +/- 1.53 0.309% * 0.0123% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.14 A, kept. Peak 2401 (9.33, 4.34, 56.10 ppm): 3 chemical-shift based assignments, quality = 0.349, support = 6.64, residual support = 90.2: O HN ASN 29 - HA ASN 29 2.78 +/- 0.07 93.569% * 99.7894% (0.35 10.0 6.64 90.21) = 99.991% kept HN ASN 29 - HA LYS+ 66 7.81 +/- 0.90 6.185% * 0.1381% (0.48 1.0 0.02 0.02) = 0.009% HN ASN 29 - HA ASP- 55 21.15 +/- 1.78 0.246% * 0.0725% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.301, support = 4.09, residual support = 56.1: O HA LYS+ 69 - HB2 LYS+ 69 2.89 +/- 0.21 53.230% * 94.8245% (0.30 10.0 4.15 56.59) = 98.084% kept HB2 SER 67 - HB2 LYS+ 69 3.73 +/- 0.50 28.870% * 3.3651% (0.17 1.0 1.30 33.02) = 1.888% kept HA ALA 65 - HB2 LYS+ 69 10.68 +/- 1.88 7.376% * 0.0787% (0.25 1.0 0.02 0.02) = 0.011% HA LYS+ 66 - HB2 LYS+ 69 7.92 +/- 0.91 3.196% * 0.0974% (0.31 1.0 0.02 4.18) = 0.006% HA ASN 29 - HB VAL 39 13.13 +/- 1.26 0.631% * 0.2362% (0.76 1.0 0.02 0.02) = 0.003% HA ASP- 75 - HB2 LYS+ 69 10.34 +/- 1.56 1.415% * 0.0596% (0.19 1.0 0.02 0.02) = 0.002% HA SER 95 - HB VAL 39 19.52 +/- 5.88 0.643% * 0.0971% (0.31 1.0 0.02 0.02) = 0.001% HA ASN 29 - HB2 LYS+ 69 14.32 +/- 1.30 0.497% * 0.0983% (0.31 1.0 0.02 0.02) = 0.001% HA VAL 4 - HB2 LYS+ 69 8.29 +/- 0.79 2.410% * 0.0172% (0.06 1.0 0.02 0.02) = 0.001% HA ALA 65 - HB VAL 39 19.55 +/- 1.14 0.181% * 0.1891% (0.61 1.0 0.02 0.02) = 0.001% HA LYS+ 66 - HB VAL 39 21.47 +/- 1.49 0.139% * 0.2341% (0.75 1.0 0.02 0.02) = 0.001% HA LYS+ 69 - HB VAL 39 21.30 +/- 1.64 0.142% * 0.2279% (0.73 1.0 0.02 0.02) = 0.001% HA ASP- 75 - HB VAL 39 19.07 +/- 1.68 0.205% * 0.1433% (0.46 1.0 0.02 0.02) = 0.001% HB2 SER 67 - HB VAL 39 20.74 +/- 2.15 0.169% * 0.1243% (0.40 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HB VAL 39 22.27 +/- 2.76 0.132% * 0.0886% (0.28 1.0 0.02 0.02) = 0.000% HA VAL 4 - HB VAL 39 18.30 +/- 2.14 0.259% * 0.0414% (0.13 1.0 0.02 0.02) = 0.000% HA ASP- 55 - HB2 LYS+ 69 17.72 +/- 2.29 0.278% * 0.0369% (0.12 1.0 0.02 0.02) = 0.000% HA SER 95 - HB2 LYS+ 69 24.66 +/- 6.74 0.226% * 0.0404% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.439, support = 4.1, residual support = 56.2: O T HA LYS+ 69 - HB3 LYS+ 69 2.60 +/- 0.20 67.341% * 92.4763% (0.44 10.0 10.00 4.13 56.59) = 98.510% kept HB2 SER 67 - HB3 LYS+ 69 4.45 +/- 0.74 18.759% * 4.5460% (0.24 1.0 1.00 1.80 33.02) = 1.349% kept HA LYS+ 66 - HB3 LYS+ 69 8.62 +/- 1.23 3.304% * 1.9268% (0.45 1.0 1.00 0.41 4.18) = 0.101% kept HA ALA 65 - HB3 LYS+ 69 11.35 +/- 1.97 5.135% * 0.4503% (0.37 1.0 1.00 0.12 0.02) = 0.037% HA ASP- 75 - HB3 LYS+ 69 9.80 +/- 1.96 1.583% * 0.0581% (0.28 1.0 1.00 0.02 0.02) = 0.001% T HA SER 95 - HB3 LYS+ 69 24.86 +/- 6.77 0.159% * 0.3939% (0.19 1.0 10.00 0.02 0.02) = 0.001% HA VAL 4 - HB3 LYS+ 69 8.01 +/- 1.60 2.995% * 0.0168% (0.08 1.0 1.00 0.02 0.02) = 0.001% HA ASN 29 - HB3 LYS+ 69 14.64 +/- 1.35 0.443% * 0.0958% (0.46 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 55 - HB3 LYS+ 69 17.21 +/- 2.14 0.281% * 0.0360% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.12 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 = 0.246, support = 4.11, residual support = 55.5: T HA LYS+ 69 - QD LYS+ 69 3.23 +/- 0.63 56.251% * 88.2775% (0.25 10.00 4.21 56.59) = 95.389% kept HB2 SER 67 - QD LYS+ 69 4.71 +/- 1.10 27.685% * 8.3087% (0.22 1.00 2.17 33.02) = 4.419% kept HA LYS+ 66 - QD LYS+ 69 8.39 +/- 1.02 3.269% * 2.8507% (0.27 1.00 0.60 4.18) = 0.179% kept HA VAL 4 - QD LYS+ 69 7.60 +/- 1.38 6.257% * 0.0326% (0.09 1.00 0.02 0.02) = 0.004% HA ALA 65 - QD LYS+ 69 10.91 +/- 1.59 1.655% * 0.1000% (0.28 1.00 0.02 0.02) = 0.003% HA ASP- 75 - QD LYS+ 69 8.99 +/- 1.16 3.177% * 0.0434% (0.12 1.00 0.02 0.02) = 0.003% T HA SER 95 - QD LYS+ 69 22.72 +/- 6.14 0.468% * 0.2635% (0.07 10.00 0.02 0.02) = 0.002% HA ASN 29 - QD LYS+ 69 14.10 +/- 1.13 0.636% * 0.1000% (0.28 1.00 0.02 0.02) = 0.001% HA ASP- 55 - QD LYS+ 69 15.69 +/- 2.29 0.602% * 0.0235% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 2405 (2.92, 2.63, 40.25 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 4.22, residual support = 61.9: O T HB2 ASP- 70 - HB3 ASP- 70 1.75 +/- 0.00 95.290% * 90.9899% (0.75 10.0 10.00 4.22 62.01) = 99.820% kept T HB2 ASP- 63 - HB3 ASP- 70 7.24 +/- 1.91 2.190% * 6.9498% (0.75 1.0 10.00 0.15 0.02) = 0.175% kept T HB2 ASP- 30 - HB3 ASP- 70 11.88 +/- 0.95 0.329% * 0.9099% (0.75 1.0 10.00 0.02 0.02) = 0.003% HD3 ARG+ 74 - HB3 ASP- 70 11.79 +/- 2.17 0.441% * 0.0816% (0.68 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 58 - HB3 ASP- 70 10.43 +/- 3.52 1.170% * 0.0281% (0.23 1.0 1.00 0.02 0.74) = 0.000% T HB3 PHE 16 - HB3 ASP- 70 26.93 +/- 1.65 0.027% * 0.8919% (0.74 1.0 10.00 0.02 0.02) = 0.000% HB2 ASP- 54 - HB3 ASP- 70 18.44 +/- 4.22 0.147% * 0.0552% (0.46 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HB3 ASP- 70 15.91 +/- 1.06 0.133% * 0.0515% (0.43 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HB3 ASP- 70 16.53 +/- 1.17 0.119% * 0.0281% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB2 PHE 51 - HB3 ASP- 70 15.67 +/- 1.89 0.154% * 0.0140% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.75 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 = 54.6: O T HA ASP- 70 - HB2 ASP- 70 2.92 +/- 0.11 43.176% * 46.5190% (0.75 10.0 10.00 3.31 62.01) = 52.646% kept O T HA ASP- 30 - HB2 ASP- 30 3.03 +/- 0.04 38.655% * 46.5190% (0.75 10.0 10.00 3.22 46.53) = 47.133% kept T HA ASP- 70 - HB2 ASP- 63 9.02 +/- 1.60 1.831% * 3.5531% (0.75 1.0 10.00 0.15 0.02) = 0.171% kept T HA LYS+ 58 - HB2 ASP- 70 11.95 +/- 3.37 1.259% * 0.3385% (0.55 1.0 10.00 0.02 0.74) = 0.011% T HA ASP- 30 - HB2 ASP- 63 11.39 +/- 0.57 0.741% * 0.4652% (0.75 1.0 10.00 0.02 0.02) = 0.009% T HA LYS+ 58 - HB2 ASP- 63 11.99 +/- 2.55 0.994% * 0.3385% (0.55 1.0 10.00 0.02 0.02) = 0.009% T HA ASP- 70 - HB2 ASP- 30 13.33 +/- 0.66 0.467% * 0.4652% (0.75 1.0 10.00 0.02 0.02) = 0.006% T HA ASP- 30 - HB2 ASP- 70 13.49 +/- 0.81 0.459% * 0.4652% (0.75 1.0 10.00 0.02 0.02) = 0.006% HA1 GLY 59 - HB2 ASP- 63 8.37 +/- 2.76 4.961% * 0.0264% (0.43 1.0 1.00 0.02 0.02) = 0.003% T HA LYS+ 58 - HB2 ASP- 30 17.86 +/- 2.65 0.249% * 0.3385% (0.55 1.0 10.00 0.02 0.02) = 0.002% HA1 GLY 59 - HB2 ASP- 70 10.23 +/- 3.03 1.680% * 0.0264% (0.43 1.0 1.00 0.02 0.02) = 0.001% HA VAL 4 - HB2 ASP- 30 10.64 +/- 0.94 0.991% * 0.0175% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASP- 30 15.23 +/- 3.06 0.509% * 0.0264% (0.43 1.0 1.00 0.02 0.02) = 0.000% T HA LYS+ 58 - HB3 PHE 16 20.35 +/- 1.92 0.143% * 0.0862% (0.14 1.0 10.00 0.02 0.02) = 0.000% T HA ASP- 30 - HB3 PHE 16 22.78 +/- 1.66 0.096% * 0.1185% (0.19 1.0 10.00 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 70 11.95 +/- 0.59 0.642% * 0.0175% (0.28 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 30 40.47 +/-11.76 0.237% * 0.0404% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 63 17.08 +/- 2.13 0.264% * 0.0283% (0.46 1.0 1.00 0.02 0.02) = 0.000% T HA ASP- 70 - HB3 PHE 16 26.68 +/- 1.63 0.059% * 0.1185% (0.19 1.0 10.00 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 70 17.82 +/- 2.70 0.243% * 0.0283% (0.46 1.0 1.00 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 63 49.38 +/-13.77 0.072% * 0.0817% (0.13 1.0 10.00 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 30 14.17 +/- 1.40 0.426% * 0.0130% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB2 ASP- 63 15.98 +/- 1.11 0.272% * 0.0175% (0.28 1.0 1.00 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 70 51.56 +/-15.23 0.056% * 0.0817% (0.13 1.0 10.00 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASP- 30 48.47 +/-13.32 0.049% * 0.0817% (0.13 1.0 10.00 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASP- 30 21.87 +/- 1.55 0.109% * 0.0283% (0.46 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 63 17.65 +/- 1.78 0.227% * 0.0130% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 63 41.53 +/-11.84 0.073% * 0.0404% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB2 ASP- 70 43.72 +/-13.40 0.062% * 0.0404% (0.65 1.0 1.00 0.02 0.02) = 0.000% HA GLN 56 - HB3 PHE 16 16.91 +/- 2.84 0.338% * 0.0072% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB2 ASP- 70 22.20 +/- 1.78 0.107% * 0.0130% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB3 PHE 16 17.38 +/- 2.71 0.277% * 0.0033% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB3 PHE 16 21.08 +/- 2.17 0.133% * 0.0067% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA VAL 4 - HB3 PHE 16 22.35 +/- 0.93 0.098% * 0.0045% (0.07 1.0 1.00 0.02 0.02) = 0.000% T HA SER 113 - HB3 PHE 16 50.34 +/-11.99 0.017% * 0.0208% (0.03 1.0 10.00 0.02 0.02) = 0.000% HA ARG+ 110 - HB3 PHE 16 42.40 +/-11.11 0.031% * 0.0103% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.753, support = 4.22, residual support = 61.9: O T HB3 ASP- 70 - HB2 ASP- 70 1.75 +/- 0.00 88.201% * 90.5359% (0.75 10.0 10.00 4.22 62.01) = 99.691% kept QB ASN 29 - HB2 ASP- 30 5.31 +/- 0.48 3.499% * 6.3802% (0.26 1.0 1.00 4.13 37.94) = 0.279% kept T HB3 ASP- 70 - HB2 ASP- 63 7.24 +/- 1.91 2.027% * 0.9054% (0.75 1.0 10.00 0.02 0.02) = 0.023% T HB3 ASP- 70 - HB2 ASP- 30 11.88 +/- 0.95 0.305% * 0.9054% (0.75 1.0 10.00 0.02 0.02) = 0.003% HE3 LYS+ 32 - HB2 ASP- 30 8.78 +/- 1.04 0.935% * 0.0897% (0.75 1.0 1.00 0.02 20.34) = 0.001% HE3 LYS+ 32 - HB2 ASP- 63 10.80 +/- 1.77 0.491% * 0.0897% (0.75 1.0 1.00 0.02 0.02) = 0.001% QB ASN 29 - HB2 ASP- 63 7.33 +/- 0.64 1.326% * 0.0309% (0.26 1.0 1.00 0.02 0.17) = 0.001% QB MET 102 - HB2 ASP- 63 22.32 +/- 5.85 0.250% * 0.0903% (0.75 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 30 21.62 +/- 6.61 0.172% * 0.0903% (0.75 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB2 ASP- 70 10.96 +/- 1.02 0.453% * 0.0309% (0.26 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB2 ASP- 70 15.31 +/- 1.38 0.145% * 0.0897% (0.75 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 63 27.14 +/- 7.72 0.266% * 0.0406% (0.34 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HB2 ASP- 70 25.35 +/- 6.23 0.068% * 0.0903% (0.75 1.0 1.00 0.02 0.02) = 0.000% T HB3 ASP- 70 - HB3 PHE 16 26.93 +/- 1.65 0.025% * 0.2306% (0.19 1.0 10.00 0.02 0.02) = 0.000% QB MET 102 - HB3 PHE 16 22.77 +/- 8.26 0.232% * 0.0230% (0.19 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 30 20.10 +/- 6.83 0.191% * 0.0279% (0.23 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 63 20.81 +/- 5.07 0.138% * 0.0279% (0.23 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 30 26.19 +/- 6.61 0.080% * 0.0406% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 30 16.25 +/- 0.98 0.115% * 0.0252% (0.21 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB3 PHE 16 20.56 +/- 8.11 0.361% * 0.0071% (0.06 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HB2 ASP- 70 29.84 +/- 8.20 0.058% * 0.0406% (0.34 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 70 17.92 +/- 0.49 0.083% * 0.0252% (0.21 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 70 24.00 +/- 5.49 0.071% * 0.0279% (0.23 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - HB3 PHE 16 19.70 +/- 3.45 0.075% * 0.0229% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 ASP- 63 20.47 +/- 1.18 0.057% * 0.0252% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HB3 PHE 16 27.91 +/- 8.43 0.109% * 0.0103% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 30 41.01 +/-11.23 0.041% * 0.0252% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 63 41.84 +/-11.53 0.029% * 0.0252% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB3 PHE 16 16.36 +/- 0.76 0.111% * 0.0064% (0.05 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HB2 ASP- 70 43.75 +/-13.00 0.024% * 0.0252% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB3 PHE 16 21.66 +/- 1.64 0.050% * 0.0079% (0.07 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HB3 PHE 16 42.60 +/-10.23 0.013% * 0.0064% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 3.29, residual support = 61.8: O T HB2 ASP- 70 - HA ASP- 70 2.92 +/- 0.11 82.293% * 90.4096% (0.73 10.0 10.00 3.31 62.01) = 99.624% kept T HB2 ASP- 63 - HA ASP- 70 9.02 +/- 1.60 3.460% * 6.9055% (0.73 1.0 10.00 0.15 0.02) = 0.320% kept T HE3 LYS+ 58 - HA ASP- 70 9.28 +/- 2.93 6.922% * 0.4200% (0.34 1.0 10.00 0.02 0.74) = 0.039% T HB2 ASP- 30 - HA ASP- 70 13.33 +/- 0.66 0.898% * 0.9041% (0.73 1.0 10.00 0.02 0.02) = 0.011% HD3 ARG+ 74 - HA ASP- 70 9.84 +/- 2.38 3.799% * 0.0716% (0.58 1.0 1.00 0.02 0.02) = 0.004% T HB3 PHE 16 - HA ASP- 70 26.68 +/- 1.63 0.114% * 0.9347% (0.76 1.0 10.00 0.02 0.02) = 0.001% HB2 ASP- 54 - HA ASP- 70 16.77 +/- 3.87 0.937% * 0.0420% (0.34 1.0 1.00 0.02 0.02) = 0.001% T HB3 TYR 107 - HA ASP- 70 38.16 +/-11.67 0.119% * 0.2086% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB2 PHE 51 - HA ASP- 70 14.69 +/- 1.44 0.718% * 0.0234% (0.19 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 33 - HA ASP- 70 17.59 +/- 1.05 0.390% * 0.0385% (0.31 1.0 1.00 0.02 0.02) = 0.000% HE2 LYS+ 33 - HA ASP- 70 18.21 +/- 1.12 0.350% * 0.0420% (0.34 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.10 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 = 62.0: O T HB3 ASP- 70 - HA ASP- 70 2.81 +/- 0.16 96.740% * 99.6370% (0.76 10.0 10.00 3.31 62.01) = 99.998% kept HE3 LYS+ 32 - HA ASP- 70 16.80 +/- 1.43 0.499% * 0.0988% (0.75 1.0 1.00 0.02 0.02) = 0.001% QB ASN 29 - HA ASP- 70 12.84 +/- 0.96 1.182% * 0.0340% (0.26 1.0 1.00 0.02 0.02) = 0.000% QB MET 102 - HA ASP- 70 26.10 +/- 6.59 0.329% * 0.0994% (0.76 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 105 - HA ASP- 70 30.57 +/- 8.83 0.300% * 0.0447% (0.34 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA ASP- 70 24.78 +/- 5.71 0.377% * 0.0308% (0.23 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HA ASP- 70 17.50 +/- 0.69 0.412% * 0.0277% (0.21 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HA ASP- 70 44.27 +/-13.67 0.162% * 0.0277% (0.21 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.717, support = 0.02, residual support = 0.02: HB3 ASP- 63 - HA ASP- 70 9.21 +/- 1.48 61.509% * 38.9193% (0.75 0.02 0.02) = 70.070% kept HB3 ASP- 30 - HA ASP- 70 13.96 +/- 0.80 21.371% * 37.8952% (0.73 0.02 0.02) = 23.704% kept QB MET 96 - HA ASP- 70 21.80 +/- 6.48 12.508% * 13.3942% (0.26 0.02 0.02) = 4.904% kept QB ASP- 15 - HA ASP- 70 24.01 +/- 2.51 4.613% * 9.7913% (0.19 0.02 0.02) = 1.322% kept Distance limit 3.35 A violated in 20 structures by 5.59 A, eliminated. Peak unassigned. Peak 2413 (8.45, 1.88, 33.45 ppm): 6 chemical-shift based assignments, quality = 0.314, support = 6.14, residual support = 56.6: O HN LYS+ 69 - HB2 LYS+ 69 2.47 +/- 0.34 94.890% * 99.1986% (0.31 10.0 6.14 56.59) = 99.989% kept HN ASP- 15 - HB VAL 39 11.63 +/- 4.53 2.641% * 0.2337% (0.74 1.0 0.02 0.02) = 0.007% HN GLU- 89 - HB VAL 39 15.37 +/- 3.97 2.039% * 0.1638% (0.52 1.0 0.02 0.02) = 0.004% HN LYS+ 69 - HB VAL 39 20.21 +/- 1.65 0.238% * 0.2385% (0.76 1.0 0.02 0.02) = 0.001% HN ASP- 15 - HB2 LYS+ 69 25.95 +/- 1.85 0.110% * 0.0972% (0.31 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HB2 LYS+ 69 27.58 +/- 1.54 0.082% * 0.0681% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.56 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 = 5.99, residual support = 56.2: HN ASP- 70 - HB3 LYS+ 69 3.70 +/- 0.45 96.264% * 98.7740% (0.35 5.99 56.17) = 99.986% kept HN ASP- 52 - HB3 LYS+ 69 13.59 +/- 2.17 2.800% * 0.4083% (0.43 0.02 0.02) = 0.012% HN ASP- 90 - HB3 LYS+ 69 27.02 +/- 1.97 0.306% * 0.4083% (0.43 0.02 0.02) = 0.001% HN THR 111 - HB3 LYS+ 69 46.30 +/-14.73 0.159% * 0.3134% (0.33 0.02 0.02) = 0.001% HN ASP- 93 - HB3 LYS+ 69 26.25 +/- 4.99 0.471% * 0.0961% (0.10 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.01 A, kept. Peak 2415 (8.44, 1.55, 33.45 ppm): 5 chemical-shift based assignments, quality = 0.296, support = 6.04, residual support = 56.6: O HN LYS+ 69 - HB3 LYS+ 69 2.87 +/- 0.46 99.160% * 99.6956% (0.30 10.0 6.04 56.59) = 99.999% kept HN SER 95 - HB3 LYS+ 69 24.93 +/- 6.10 0.302% * 0.0750% (0.22 1.0 0.02 0.02) = 0.000% HN ASP- 15 - HB3 LYS+ 69 25.67 +/- 1.66 0.172% * 0.1178% (0.35 1.0 0.02 0.02) = 0.000% HN ALA 13 - HB3 LYS+ 69 23.64 +/- 1.34 0.232% * 0.0811% (0.24 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HB3 LYS+ 69 27.54 +/- 1.28 0.133% * 0.0305% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.509, support = 5.33, residual support = 45.9: O HN LYS+ 69 - HA LYS+ 69 2.85 +/- 0.05 43.573% * 80.3639% (0.62 10.0 6.03 56.59) = 76.692% kept O HN SER 95 - HA SER 95 2.62 +/- 0.24 55.101% * 19.3135% (0.15 10.0 3.06 10.69) = 23.307% kept HN ASP- 15 - HA SER 95 21.80 +/- 4.60 0.218% * 0.0446% (0.34 1.0 0.02 0.02) = 0.000% HN LYS+ 69 - HA SER 95 23.11 +/- 6.77 0.237% * 0.0393% (0.30 1.0 0.02 0.02) = 0.000% HN ASP- 15 - HA LYS+ 69 24.02 +/- 1.67 0.076% * 0.0912% (0.70 1.0 0.02 0.02) = 0.000% HN SER 95 - HA LYS+ 69 23.81 +/- 6.06 0.142% * 0.0395% (0.30 1.0 0.02 0.02) = 0.000% HN ALA 13 - HA SER 95 18.51 +/- 2.80 0.206% * 0.0212% (0.16 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HA SER 95 16.84 +/- 2.83 0.294% * 0.0143% (0.11 1.0 0.02 0.02) = 0.000% HN ALA 13 - HA LYS+ 69 22.13 +/- 1.23 0.094% * 0.0432% (0.33 1.0 0.02 0.02) = 0.000% HN GLU- 89 - HA LYS+ 69 25.90 +/- 1.66 0.059% * 0.0292% (0.23 1.0 0.02 0.02) = 0.000% Distance limit 3.49 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 = 6.13, residual support = 56.6: HN LYS+ 69 - QD LYS+ 69 3.71 +/- 0.69 99.134% * 99.4587% (0.30 6.13 56.59) = 99.998% kept HN ASP- 15 - QD LYS+ 69 23.82 +/- 2.06 0.468% * 0.3183% (0.29 0.02 0.02) = 0.002% HN GLU- 89 - QD LYS+ 69 25.40 +/- 1.70 0.398% * 0.2230% (0.20 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 0 structures by 0.01 A, kept. Peak 2418 (8.24, 1.56, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.133, support = 6.71, residual support = 56.1: HN ASP- 70 - QD LYS+ 69 4.13 +/- 0.72 91.733% * 97.8591% (0.13 6.72 56.17) = 99.952% kept HN ASP- 52 - QD LYS+ 69 12.53 +/- 2.06 5.382% * 0.6371% (0.29 0.02 0.02) = 0.038% HN THR 111 - QD LYS+ 69 41.55 +/-13.71 0.593% * 0.6272% (0.29 0.02 0.02) = 0.004% HN ASP- 90 - QD LYS+ 69 24.94 +/- 2.12 0.514% * 0.4464% (0.20 0.02 0.02) = 0.003% HN ASP- 93 - QD LYS+ 69 24.17 +/- 4.49 0.571% * 0.3164% (0.14 0.02 0.02) = 0.002% HN ARG+ 115 - QD LYS+ 69 50.88 +/-16.15 1.207% * 0.1138% (0.05 0.02 0.02) = 0.002% Distance limit 4.89 A violated in 0 structures by 0.04 A, kept. Peak 2419 (8.24, 4.39, 57.08 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.36, residual support = 62.0: O HN ASP- 70 - HA ASP- 70 2.84 +/- 0.05 97.657% * 99.2706% (0.34 10.0 5.36 62.01) = 99.996% kept HN ASP- 52 - HA ASP- 70 12.59 +/- 2.11 1.396% * 0.2170% (0.75 1.0 0.02 0.02) = 0.003% HN ASP- 93 - HA ASP- 70 25.09 +/- 5.47 0.245% * 0.1078% (0.37 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA ASP- 70 25.62 +/- 2.65 0.164% * 0.1521% (0.52 1.0 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 70 46.04 +/-14.40 0.086% * 0.2137% (0.73 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HA ASP- 70 56.42 +/-17.28 0.452% * 0.0388% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.49 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 = 7.27, residual support = 73.6: O HN LEU 71 - HA ASP- 70 3.51 +/- 0.06 93.769% * 97.5081% (0.23 10.0 7.27 73.66) = 99.958% kept HN ASP- 30 - HA ASP- 70 12.93 +/- 0.50 1.906% * 1.5490% (0.76 1.0 0.10 0.02) = 0.032% HN ASP- 54 - HA ASP- 70 14.59 +/- 2.92 1.882% * 0.2639% (0.64 1.0 0.02 0.02) = 0.005% HN LEU 35 - HA ASP- 70 17.72 +/- 1.03 0.755% * 0.2044% (0.49 1.0 0.02 0.02) = 0.002% HN VAL 114 - HA ASP- 70 53.72 +/-16.60 0.536% * 0.1538% (0.37 1.0 0.02 0.02) = 0.001% HN PHE 91 - HA ASP- 70 24.77 +/- 3.24 0.326% * 0.2294% (0.55 1.0 0.02 0.02) = 0.001% HN THR 106 - HA ASP- 70 34.85 +/-10.87 0.424% * 0.0487% (0.12 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HA ASP- 70 24.22 +/- 4.18 0.402% * 0.0428% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.02 A, kept. Peak 2421 (8.08, 2.63, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.397, support = 7.82, residual support = 73.6: HN LEU 71 - HB3 ASP- 70 3.51 +/- 0.43 91.568% * 96.6556% (0.40 7.83 73.66) = 99.915% kept HN ASP- 30 - HB3 ASP- 70 11.30 +/- 0.70 3.000% * 2.1242% (0.70 0.10 0.02) = 0.072% HN ASP- 54 - HB3 ASP- 70 16.28 +/- 3.33 1.469% * 0.4600% (0.74 0.02 0.02) = 0.008% HN LEU 35 - HB3 ASP- 70 16.76 +/- 1.13 0.916% * 0.1929% (0.31 0.02 0.02) = 0.002% HN THR 2 - HB3 ASP- 70 14.73 +/- 1.76 1.742% * 0.0635% (0.10 0.02 0.02) = 0.001% HN THR 106 - HB3 ASP- 70 33.67 +/-10.19 0.636% * 0.1449% (0.23 0.02 0.02) = 0.001% HN PHE 91 - HB3 ASP- 70 23.96 +/- 2.96 0.390% * 0.2284% (0.37 0.02 0.02) = 0.001% HN VAL 114 - HB3 ASP- 70 52.74 +/-15.73 0.278% * 0.1305% (0.21 0.02 0.02) = 0.000% Distance limit 4.20 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 = 5.97, residual support = 62.0: O HN ASP- 70 - HB3 ASP- 70 2.99 +/- 0.37 97.362% * 99.7420% (0.58 10.0 5.97 62.01) = 99.999% kept HN ASP- 55 - HB3 ASP- 70 17.04 +/- 3.01 0.748% * 0.0897% (0.52 1.0 0.02 0.02) = 0.001% HN ASP- 52 - HB3 ASP- 70 13.93 +/- 2.57 1.462% * 0.0258% (0.15 1.0 0.02 0.02) = 0.000% HN SER 103 - HB3 ASP- 70 29.70 +/- 6.47 0.229% * 0.0739% (0.43 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HB3 ASP- 70 24.83 +/- 2.31 0.199% * 0.0687% (0.40 1.0 0.02 0.02) = 0.000% Distance limit 3.76 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 = 3.05, residual support = 50.9: HN SER 67 - HB3 ASP- 70 3.12 +/- 0.67 98.403% * 99.3494% (0.75 3.05 50.90) = 99.994% kept HN ALA 81 - HB3 ASP- 70 17.90 +/- 1.63 0.934% * 0.5492% (0.63 0.02 0.02) = 0.005% HN VAL 84 - HB3 ASP- 70 19.82 +/- 1.85 0.663% * 0.1014% (0.12 0.02 0.02) = 0.001% Distance limit 4.06 A violated in 0 structures by 0.03 A, kept. Peak 2424 (8.69, 2.91, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.689, support = 7.81, residual support = 49.7: HN SER 67 - HB2 ASP- 70 2.55 +/- 0.68 83.887% * 80.3221% (0.69 7.96 50.90) = 97.607% kept HN SER 67 - HB2 ASP- 63 7.20 +/- 1.46 8.743% * 18.7640% (0.69 1.86 0.02) = 2.376% kept HN SER 67 - HB2 ASP- 30 9.37 +/- 0.89 3.082% * 0.2019% (0.69 0.02 0.02) = 0.009% HN ALA 81 - HB2 ASP- 63 14.89 +/- 1.14 0.833% * 0.2050% (0.70 0.02 0.02) = 0.002% HN ALA 81 - HB2 ASP- 30 14.86 +/- 1.26 0.711% * 0.2050% (0.70 0.02 0.02) = 0.002% HN ALA 81 - HB2 ASP- 70 17.95 +/- 1.53 0.526% * 0.2050% (0.70 0.02 0.02) = 0.002% HN ALA 81 - HB3 PHE 16 10.53 +/- 1.37 2.062% * 0.0489% (0.17 0.02 0.02) = 0.001% HN SER 67 - HB3 PHE 16 26.53 +/- 1.98 0.157% * 0.0481% (0.16 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 2425 (8.08, 4.25, 55.78 ppm): 27 chemical-shift based assignments, quality = 0.195, support = 7.69, residual support = 221.9: O HN LEU 71 - HA LEU 71 2.88 +/- 0.04 42.535% * 69.7798% (0.23 10.0 7.44 218.14) = 74.838% kept O HN LEU 35 - HA LEU 35 2.86 +/- 0.06 43.379% * 22.5434% (0.08 10.0 8.60 237.81) = 24.657% kept HN ASP- 30 - HA MET 26 6.22 +/- 0.65 5.159% * 3.1688% (0.20 1.0 1.08 0.02) = 0.412% kept HN ASP- 30 - HA LEU 35 10.47 +/- 0.54 0.909% * 3.6092% (0.25 1.0 0.98 0.38) = 0.083% HN ASP- 54 - HA LEU 71 13.42 +/- 3.96 1.189% * 0.0895% (0.30 1.0 0.02 0.02) = 0.003% HN LEU 71 - HA MET 26 9.17 +/- 0.32 1.339% * 0.0618% (0.21 1.0 0.02 0.02) = 0.002% HN ASP- 30 - HA LEU 71 11.01 +/- 1.69 0.926% * 0.0663% (0.22 1.0 0.02 0.02) = 0.002% HN THR 2 - HA MET 26 10.96 +/- 1.09 0.882% * 0.0225% (0.08 1.0 0.02 0.02) = 0.001% HN LEU 71 - HA LEU 35 16.33 +/- 1.35 0.255% * 0.0774% (0.26 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA MET 26 10.56 +/- 1.31 1.032% * 0.0180% (0.06 1.0 0.02 0.02) = 0.000% HN THR 106 - HA LEU 35 28.75 +/- 9.02 0.257% * 0.0533% (0.18 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA LEU 35 21.73 +/- 1.86 0.107% * 0.0993% (0.33 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA MET 26 21.14 +/- 2.71 0.126% * 0.0793% (0.27 1.0 0.02 0.02) = 0.000% HN THR 106 - HA LEU 71 32.50 +/-10.37 0.190% * 0.0480% (0.16 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 35 18.09 +/- 2.78 0.251% * 0.0282% (0.09 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA LEU 71 15.38 +/- 1.75 0.319% * 0.0203% (0.07 1.0 0.02 0.02) = 0.000% HN THR 2 - HA LEU 71 17.09 +/- 1.11 0.211% * 0.0254% (0.09 1.0 0.02 0.02) = 0.000% HN THR 106 - HA MET 26 31.66 +/- 9.25 0.120% * 0.0425% (0.14 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA LEU 71 20.76 +/- 3.60 0.172% * 0.0254% (0.09 1.0 0.02 0.02) = 0.000% HN THR 2 - HA LEU 35 20.49 +/- 1.43 0.125% * 0.0282% (0.09 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 71 51.90 +/-15.54 0.199% * 0.0124% (0.04 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA MET 26 24.28 +/- 2.67 0.086% * 0.0225% (0.08 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 71 65.18 +/-17.05 0.078% * 0.0181% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA LEU 35 49.69 +/-13.40 0.060% * 0.0137% (0.05 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA MET 26 65.08 +/-16.52 0.037% * 0.0160% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA MET 26 51.57 +/-14.66 0.040% * 0.0109% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA LEU 35 63.31 +/-15.22 0.016% * 0.0200% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.73, support = 7.43, residual support = 218.0: O HN LEU 71 - HB2 LEU 71 2.72 +/- 0.40 90.917% * 97.6358% (0.73 10.0 7.44 218.14) = 99.922% kept HN ASP- 30 - HB2 LEU 71 9.38 +/- 1.84 3.155% * 2.0297% (0.69 1.0 0.44 0.02) = 0.072% HN ASP- 54 - HB2 LEU 71 13.39 +/- 3.74 3.070% * 0.1252% (0.94 1.0 0.02 0.02) = 0.004% HN THR 106 - HB2 LEU 71 31.78 +/-10.02 0.512% * 0.0672% (0.50 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB2 LEU 71 13.04 +/- 1.68 1.131% * 0.0284% (0.21 1.0 0.02 0.02) = 0.000% HN THR 2 - HB2 LEU 71 15.91 +/- 1.38 0.491% * 0.0355% (0.27 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 LEU 71 19.95 +/- 2.96 0.379% * 0.0355% (0.27 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 LEU 71 51.61 +/-15.04 0.233% * 0.0173% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HB2 LEU 71 64.97 +/-16.68 0.112% * 0.0253% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.73, support = 7.94, residual support = 217.9: O HN LEU 71 - HB3 LEU 71 3.39 +/- 0.50 84.447% * 98.0074% (0.73 10.0 7.95 218.14) = 99.867% kept HN ASP- 30 - HB3 LEU 71 9.51 +/- 1.99 6.187% * 1.6568% (0.69 1.0 0.36 0.02) = 0.124% kept HN ASP- 54 - HB3 LEU 71 13.56 +/- 3.89 4.724% * 0.1257% (0.94 1.0 0.02 0.02) = 0.007% HN LEU 35 - HB3 LEU 71 13.45 +/- 1.95 1.775% * 0.0286% (0.21 1.0 0.02 0.02) = 0.001% HN PHE 91 - HB3 LEU 71 19.46 +/- 3.29 0.828% * 0.0357% (0.27 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 LEU 71 31.63 +/- 9.80 0.418% * 0.0675% (0.50 1.0 0.02 0.02) = 0.000% HN THR 2 - HB3 LEU 71 16.96 +/- 1.23 0.747% * 0.0357% (0.27 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 LEU 71 51.30 +/-14.90 0.640% * 0.0174% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 LEU 71 64.70 +/-16.37 0.234% * 0.0254% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.833, support = 7.95, residual support = 67.1: HN GLY 72 - HB2 LEU 71 3.26 +/- 0.42 58.568% * 94.7280% (0.86 8.14 69.30) = 96.527% kept HN VAL 73 - HB2 LEU 71 3.92 +/- 0.76 39.574% * 5.0326% (0.15 2.52 4.67) = 3.465% kept HN LYS+ 33 - HB2 LEU 71 11.79 +/- 1.87 1.858% * 0.2394% (0.88 0.02 0.02) = 0.008% Distance limit 4.77 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 = 0.273, support = 7.46, residual support = 68.1: O HN GLY 72 - HA LEU 71 3.49 +/- 0.14 58.500% * 91.0362% (0.27 10.0 7.57 69.30) = 98.078% kept HN LYS+ 33 - HA LEU 35 6.80 +/- 0.37 8.428% * 6.2235% (0.31 1.0 1.20 12.11) = 0.966% kept HN VAL 73 - HA LEU 71 5.19 +/- 0.74 21.758% * 2.3508% (0.05 1.0 3.00 4.67) = 0.942% kept HN LYS+ 33 - HA MET 26 8.94 +/- 0.98 4.228% * 0.0830% (0.25 1.0 0.02 0.02) = 0.006% HN GLY 72 - HA MET 26 10.57 +/- 0.67 2.236% * 0.0806% (0.24 1.0 0.02 0.02) = 0.003% HN LYS+ 33 - HA LEU 71 13.78 +/- 1.88 1.109% * 0.0937% (0.28 1.0 0.02 0.02) = 0.002% HN GLY 72 - HA LEU 35 16.53 +/- 1.80 0.679% * 0.1010% (0.30 1.0 0.02 0.02) = 0.001% HN VAL 73 - HA MET 26 10.70 +/- 0.77 2.225% * 0.0139% (0.04 1.0 0.02 0.02) = 0.001% HN VAL 73 - HA LEU 35 15.41 +/- 1.85 0.839% * 0.0174% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.226, support = 7.24, residual support = 168.0: O HN MET 26 - HA MET 26 2.70 +/- 0.05 83.139% * 96.7065% (0.23 10.0 7.26 168.33) = 99.688% kept HN LYS+ 66 - HA LEU 71 6.28 +/- 1.19 9.288% * 2.6607% (0.08 1.0 1.63 49.07) = 0.306% kept HN MET 26 - HA LEU 71 10.19 +/- 0.60 1.604% * 0.1092% (0.26 1.0 0.02 0.02) = 0.002% HN MET 26 - HA LEU 35 12.73 +/- 0.98 0.842% * 0.1211% (0.28 1.0 0.02 0.02) = 0.001% HN LYS+ 66 - HA MET 26 8.46 +/- 0.48 2.824% * 0.0289% (0.07 1.0 0.02 0.02) = 0.001% HE21 GLN 49 - HA LEU 71 13.40 +/- 1.50 0.763% * 0.0491% (0.11 1.0 0.02 0.02) = 0.000% HE21 GLN 49 - HA LEU 35 14.64 +/- 2.04 0.666% * 0.0544% (0.13 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - HA LEU 35 16.17 +/- 1.12 0.401% * 0.0361% (0.08 1.0 0.02 0.02) = 0.000% HE21 GLN 49 - HA MET 26 18.83 +/- 2.07 0.289% * 0.0435% (0.10 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA LEU 71 62.81 +/-16.30 0.120% * 0.0636% (0.15 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA MET 26 62.24 +/-15.59 0.043% * 0.0564% (0.13 1.0 0.02 0.02) = 0.000% HZ2 TRP 117 - HA LEU 35 60.37 +/-14.35 0.021% * 0.0706% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 4.05 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 = 5.54, residual support = 49.1: HN LYS+ 66 - HG LEU 71 4.12 +/- 0.68 97.442% * 99.8431% (0.95 5.54 49.07) = 99.998% kept HD22 ASN 12 - HG LEU 71 18.98 +/- 2.37 1.449% * 0.0739% (0.20 0.02 0.02) = 0.001% QE PHE 16 - HG LEU 71 20.35 +/- 1.89 1.109% * 0.0831% (0.22 0.02 0.02) = 0.001% Distance limit 4.54 A violated in 0 structures by 0.13 A, kept. Peak 2432 (7.67, 0.83, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.861, support = 8.37, residual support = 67.2: HN GLY 72 - HG LEU 71 4.64 +/- 0.45 63.002% * 93.3451% (0.89 8.54 69.30) = 96.699% kept HN VAL 73 - HG LEU 71 6.00 +/- 0.72 31.010% * 6.4299% (0.15 3.42 4.67) = 3.279% kept HN LYS+ 33 - HG LEU 71 11.50 +/- 1.38 5.988% * 0.2250% (0.91 0.02 0.02) = 0.022% Distance limit 4.83 A violated in 0 structures by 0.08 A, kept. Peak 2433 (8.08, 0.83, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.754, support = 8.08, residual support = 217.0: HN LEU 71 - HG LEU 71 2.85 +/- 0.66 84.870% * 90.7160% (0.75 8.12 218.14) = 99.467% kept HN ASP- 30 - HG LEU 71 8.38 +/- 1.40 9.204% * 3.6430% (0.72 0.34 0.02) = 0.433% kept HN ASP- 54 - HG LEU 71 15.61 +/- 3.83 1.426% * 5.1621% (0.97 0.36 0.02) = 0.095% HN THR 106 - HG LEU 71 31.75 +/- 9.76 1.031% * 0.1538% (0.52 0.02 0.02) = 0.002% HN LEU 35 - HG LEU 71 13.40 +/- 1.30 1.708% * 0.0651% (0.22 0.02 0.02) = 0.001% HN PHE 91 - HG LEU 71 20.64 +/- 3.03 0.790% * 0.0813% (0.27 0.02 0.02) = 0.001% HN THR 2 - HG LEU 71 15.75 +/- 1.30 0.780% * 0.0813% (0.27 0.02 0.02) = 0.001% HN VAL 114 - HG LEU 71 51.46 +/-14.87 0.122% * 0.0396% (0.13 0.02 0.02) = 0.000% HN LYS+ 119 - HG LEU 71 64.75 +/-16.64 0.070% * 0.0579% (0.20 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.01 A, kept. Peak 2434 (8.30, 0.83, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.37, support = 1.08, residual support = 2.74: HN LEU 28 - HG LEU 71 4.78 +/- 1.75 71.456% * 87.7581% (0.37 1.09 2.77) = 99.193% kept HN ASP- 55 - HG LEU 71 16.03 +/- 3.43 10.917% * 2.2505% (0.52 0.02 0.02) = 0.389% kept HN GLN 56 - HG LEU 71 15.09 +/- 3.42 13.178% * 1.0666% (0.25 0.02 0.02) = 0.222% kept HN MET 102 - HG LEU 71 25.49 +/- 6.36 1.301% * 4.2397% (0.98 0.02 0.02) = 0.087% HN VAL 39 - HG LEU 71 19.02 +/- 1.20 2.134% * 1.9178% (0.44 0.02 0.02) = 0.065% HN SER 103 - HG LEU 71 27.29 +/- 6.31 1.013% * 2.7672% (0.64 0.02 0.02) = 0.044% Distance limit 4.03 A violated in 5 structures by 0.90 A, kept. Peak 2435 (8.48, 0.83, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.428, support = 5.51, residual support = 30.3: HN LEU 68 - HG LEU 71 4.77 +/- 0.46 50.707% * 66.8355% (0.48 5.74 36.91) = 74.484% kept HN LYS+ 69 - HG LEU 71 5.42 +/- 0.73 35.837% * 32.3045% (0.27 4.86 11.23) = 25.444% kept HN GLU- 60 - HG LEU 71 9.31 +/- 1.90 11.135% * 0.2518% (0.52 0.02 0.02) = 0.062% HN GLU- 89 - HG LEU 71 22.24 +/- 2.21 0.702% * 0.3657% (0.75 0.02 0.02) = 0.006% HN ASN 12 - HG LEU 71 18.61 +/- 1.43 1.006% * 0.1477% (0.30 0.02 0.02) = 0.003% HN ASP- 15 - HG LEU 71 22.71 +/- 2.12 0.611% * 0.0947% (0.20 0.02 0.02) = 0.001% Distance limit 4.62 A violated in 0 structures by 0.15 A, kept. Peak 2436 (4.66, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.976, support = 4.91, residual support = 29.8: HA SER 67 - QD2 LEU 71 4.77 +/- 0.78 34.157% * 84.8752% (0.99 5.40 33.17) = 89.657% kept HA LEU 61 - QD2 LEU 71 5.78 +/- 1.25 24.405% * 11.7885% (0.99 0.75 0.17) = 8.897% kept HA SER 27 - QD2 LEU 71 5.07 +/- 1.38 32.312% * 1.0807% (0.17 0.39 0.02) = 1.080% kept HA ARG+ 47 - QD2 LEU 71 9.09 +/- 1.58 6.236% * 1.8304% (0.91 0.13 0.02) = 0.353% kept HA PRO 17 - QD2 LEU 71 15.68 +/- 1.28 1.112% * 0.1780% (0.56 0.02 0.02) = 0.006% HA ASP- 15 - QD2 LEU 71 18.05 +/- 2.41 0.941% * 0.1292% (0.41 0.02 0.02) = 0.004% HA MET 18 - QD2 LEU 71 16.86 +/- 1.15 0.837% * 0.1180% (0.37 0.02 0.02) = 0.003% Distance limit 4.10 A violated in 0 structures by 0.19 A, kept. Peak 2437 (7.27, 1.06, 23.75 ppm): 5 chemical-shift based assignments, quality = 0.982, support = 1.98, residual support = 6.74: HN ASP- 63 - QD2 LEU 71 4.72 +/- 1.15 79.718% * 97.2526% (0.98 1.98 6.75) = 99.836% kept QE PHE 91 - QD2 LEU 71 13.96 +/- 2.93 4.988% * 0.9505% (0.95 0.02 0.02) = 0.061% HE1 HIS 80 - QD2 LEU 71 13.08 +/- 2.07 6.687% * 0.5576% (0.56 0.02 0.02) = 0.048% QD PHE 16 - QD2 LEU 71 16.81 +/- 1.38 2.771% * 0.9654% (0.97 0.02 0.02) = 0.034% HN MET 46 - QD2 LEU 71 12.08 +/- 1.57 5.837% * 0.2738% (0.27 0.02 0.02) = 0.021% Distance limit 3.98 A violated in 6 structures by 0.89 A, kept. Peak 2438 (7.38, 1.06, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 6.53, residual support = 49.1: HN LYS+ 66 - QD2 LEU 71 3.00 +/- 0.98 97.431% * 99.8667% (0.95 6.53 49.07) = 99.998% kept HD22 ASN 12 - QD2 LEU 71 15.31 +/- 1.72 1.489% * 0.0627% (0.20 0.02 0.02) = 0.001% QE PHE 16 - QD2 LEU 71 17.05 +/- 1.69 1.080% * 0.0706% (0.22 0.02 0.02) = 0.001% Distance limit 4.19 A violated in 0 structures by 0.04 A, kept. Peak 2439 (7.67, 1.06, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.858, support = 8.59, residual support = 67.0: HN GLY 72 - QD2 LEU 71 4.76 +/- 0.34 58.548% * 93.8059% (0.88 8.78 69.30) = 96.476% kept HN VAL 73 - QD2 LEU 71 5.83 +/- 0.48 33.276% * 5.9742% (0.15 3.25 4.67) = 3.492% kept HN LYS+ 33 - QD2 LEU 71 9.72 +/- 1.34 8.176% * 0.2199% (0.91 0.02 0.02) = 0.032% Distance limit 4.91 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 = 0.93, support = 8.26, residual support = 217.1: HN LEU 71 - QD2 LEU 71 3.48 +/- 0.59 77.758% * 96.7447% (0.93 8.30 218.14) = 99.500% kept HN ASP- 30 - QD2 LEU 71 7.16 +/- 1.42 14.044% * 2.6109% (0.48 0.44 0.02) = 0.485% kept HN ASP- 54 - QD2 LEU 71 13.10 +/- 3.30 3.875% * 0.2058% (0.82 0.02 0.02) = 0.011% HN THR 2 - QD2 LEU 71 14.41 +/- 1.39 1.237% * 0.1199% (0.48 0.02 0.02) = 0.002% HN THR 106 - QD2 LEU 71 26.15 +/- 7.64 0.599% * 0.1883% (0.75 0.02 0.02) = 0.001% HN GLU- 8 - QD2 LEU 71 12.66 +/- 1.40 2.168% * 0.0380% (0.15 0.02 0.02) = 0.001% HN LYS+ 119 - QD2 LEU 71 53.72 +/-13.29 0.318% * 0.0925% (0.37 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.03 A, kept. Peak 2441 (8.82, 1.06, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 2.32, residual support = 2.45: HN THR 62 - QD2 LEU 71 5.94 +/- 1.14 83.153% * 99.4602% (0.88 2.33 2.45) = 99.890% kept HN ARG+ 78 - QD2 LEU 71 11.58 +/- 1.50 16.847% * 0.5398% (0.56 0.02 0.02) = 0.110% kept Distance limit 4.40 A violated in 9 structures by 1.52 A, kept. Peak 2442 (4.66, 0.83, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.893, support = 4.76, residual support = 27.0: HA SER 67 - HG LEU 71 4.47 +/- 0.94 50.256% * 51.6409% (0.91 1.00 5.73 33.17) = 81.321% kept T HA LEU 61 - HG LEU 71 7.98 +/- 1.29 10.956% * 44.9018% (0.91 10.00 0.50 0.17) = 15.415% kept HA SER 27 - HG LEU 71 5.54 +/- 1.48 33.545% * 3.0869% (0.34 1.00 0.93 0.02) = 3.245% kept HA ARG+ 47 - HG LEU 71 11.69 +/- 1.67 3.316% * 0.1418% (0.72 1.00 0.02 0.02) = 0.015% HA MET 18 - HG LEU 71 19.83 +/- 1.31 0.601% * 0.1185% (0.60 1.00 0.02 0.02) = 0.002% HA PRO 17 - HG LEU 71 18.65 +/- 1.59 0.783% * 0.0666% (0.34 1.00 0.02 0.02) = 0.002% HA ASP- 15 - HG LEU 71 21.92 +/- 2.62 0.542% * 0.0435% (0.22 1.00 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 0 structures by 0.09 A, kept. Peak 2443 (8.09, 1.76, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.943, support = 7.88, residual support = 216.7: HN LEU 71 - QD1 LEU 71 2.99 +/- 0.70 72.925% * 96.8139% (0.95 7.93 218.14) = 99.340% kept HN ASP- 30 - QD1 LEU 71 6.31 +/- 1.95 18.139% * 2.5109% (0.49 0.40 0.02) = 0.641% kept HN ASP- 54 - QD1 LEU 71 13.02 +/- 3.09 3.423% * 0.2156% (0.84 0.02 0.02) = 0.010% HN THR 106 - QD1 LEU 71 26.02 +/- 7.99 1.826% * 0.1973% (0.76 0.02 0.02) = 0.005% HN THR 2 - QD1 LEU 71 12.75 +/- 1.67 1.134% * 0.1256% (0.49 0.02 0.02) = 0.002% HN GLU- 8 - QD1 LEU 71 11.39 +/- 1.63 2.349% * 0.0398% (0.15 0.02 0.02) = 0.001% HN LYS+ 119 - QD1 LEU 71 53.82 +/-13.54 0.204% * 0.0969% (0.38 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.03 A, kept. Peak 2444 (3.86, 1.94, 42.84 ppm): 11 chemical-shift based assignments, quality = 0.551, support = 5.79, residual support = 36.6: HA LEU 68 - HB2 LEU 71 2.79 +/- 0.85 80.059% * 52.7562% (0.54 5.94 36.91) = 91.392% kept HB3 SER 67 - HB2 LEU 71 7.14 +/- 0.79 8.707% * 45.4961% (0.66 4.22 33.17) = 8.571% kept QB SER 95 - HB2 LEU 71 17.68 +/- 6.59 2.199% * 0.3027% (0.92 0.02 0.02) = 0.014% HA1 GLY 64 - HB2 LEU 71 8.37 +/- 2.33 5.858% * 0.0872% (0.27 0.02 0.02) = 0.011% HB THR 41 - HB2 LEU 71 20.38 +/- 1.69 0.400% * 0.3027% (0.92 0.02 0.02) = 0.003% HA VAL 39 - HB2 LEU 71 20.32 +/- 1.74 0.346% * 0.2896% (0.88 0.02 0.02) = 0.002% HB3 SER 45 - HB2 LEU 71 18.41 +/- 1.95 0.487% * 0.1776% (0.54 0.02 0.02) = 0.002% HD2 PRO 17 - HB2 LEU 71 19.60 +/- 1.66 0.463% * 0.1650% (0.50 0.02 0.02) = 0.002% HA1 GLY 108 - HB2 LEU 71 37.53 +/-11.57 0.244% * 0.2397% (0.73 0.02 0.02) = 0.001% QB SER 103 - HB2 LEU 71 24.90 +/- 6.16 0.352% * 0.1406% (0.43 0.02 0.02) = 0.001% HA LYS+ 33 - HB2 LEU 71 14.34 +/- 1.82 0.886% * 0.0425% (0.13 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.02 A, kept. Peak 2445 (3.87, 1.75, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.924, support = 3.69, residual support = 36.5: HA LEU 68 - HB3 LEU 71 3.95 +/- 0.96 73.933% * 55.5781% (0.92 1.00 3.84 36.91) = 89.363% kept HB3 SER 67 - HB3 LEU 71 7.78 +/- 1.08 13.126% * 36.6670% (0.95 1.00 2.45 33.17) = 10.467% kept T HB3 SER 45 - HB3 LEU 71 18.07 +/- 2.19 0.935% * 2.8934% (0.92 10.00 0.02 0.02) = 0.059% T HB THR 41 - HB3 LEU 71 20.59 +/- 1.80 0.713% * 2.6007% (0.83 10.00 0.02 0.02) = 0.040% QB SER 95 - HB3 LEU 71 17.38 +/- 6.98 7.104% * 0.2601% (0.83 1.00 0.02 0.02) = 0.040% T HA VAL 38 - HB3 LEU 71 19.81 +/- 1.98 0.686% * 1.2326% (0.39 10.00 0.02 0.02) = 0.018% HA LYS+ 33 - HB3 LEU 71 14.52 +/- 2.15 1.712% * 0.1459% (0.47 1.00 0.02 0.02) = 0.005% HA VAL 39 - HB3 LEU 71 20.65 +/- 1.89 0.635% * 0.2768% (0.88 1.00 0.02 0.02) = 0.004% HA1 GLY 108 - HB3 LEU 71 37.31 +/-11.43 0.340% * 0.2991% (0.95 1.00 0.02 0.02) = 0.002% HD2 PRO 17 - HB3 LEU 71 19.92 +/- 1.88 0.817% * 0.0463% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 4.65 A violated in 0 structures by 0.11 A, kept. Peak 2446 (3.87, 0.83, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.956, support = 7.65, residual support = 36.5: T HA LEU 68 - HG LEU 71 3.86 +/- 0.60 64.969% * 72.3819% (0.95 10.00 7.75 36.91) = 87.949% kept HB3 SER 67 - HG LEU 71 5.79 +/- 0.88 24.753% * 25.9840% (0.99 1.00 6.94 33.17) = 12.029% kept T HB THR 41 - HG LEU 71 20.70 +/- 1.89 0.514% * 0.6506% (0.86 10.00 0.02 0.02) = 0.006% T HA VAL 39 - HG LEU 71 21.10 +/- 1.37 0.468% * 0.6924% (0.91 10.00 0.02 0.02) = 0.006% QB SER 95 - HG LEU 71 17.60 +/- 6.95 4.776% * 0.0651% (0.86 1.00 0.02 0.02) = 0.006% HA1 GLY 108 - HG LEU 71 37.48 +/-11.40 1.170% * 0.0748% (0.99 1.00 0.02 0.02) = 0.002% HA LYS+ 33 - HG LEU 71 14.13 +/- 1.41 1.586% * 0.0365% (0.48 1.00 0.02 0.02) = 0.001% HB3 SER 45 - HG LEU 71 18.50 +/- 1.99 0.760% * 0.0724% (0.95 1.00 0.02 0.02) = 0.001% HA VAL 38 - HG LEU 71 19.99 +/- 1.37 0.540% * 0.0308% (0.41 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HG LEU 71 21.63 +/- 1.84 0.465% * 0.0116% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.24 A, kept. Peak 2447 (3.87, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.962, support = 5.91, residual support = 35.6: HA LEU 68 - QD2 LEU 71 4.35 +/- 0.54 49.287% * 44.9531% (0.95 5.60 36.91) = 64.704% kept HB3 SER 67 - QD2 LEU 71 5.88 +/- 0.67 22.269% * 54.1025% (0.98 6.51 33.17) = 35.185% kept QB SER 95 - QD2 LEU 71 14.24 +/- 6.17 19.768% * 0.1444% (0.85 0.02 0.02) = 0.083% HB3 SER 45 - QD2 LEU 71 14.79 +/- 1.93 1.626% * 0.1607% (0.95 0.02 0.02) = 0.008% HA LYS+ 33 - QD2 LEU 71 11.85 +/- 1.35 2.863% * 0.0810% (0.48 0.02 0.02) = 0.007% HA VAL 39 - QD2 LEU 71 17.71 +/- 1.57 0.895% * 0.1537% (0.91 0.02 0.02) = 0.004% HB THR 41 - QD2 LEU 71 17.22 +/- 1.39 0.929% * 0.1444% (0.85 0.02 0.02) = 0.004% HA1 GLY 108 - QD2 LEU 71 30.89 +/- 9.18 0.598% * 0.1661% (0.98 0.02 0.02) = 0.003% HA VAL 38 - QD2 LEU 71 16.98 +/- 1.11 0.935% * 0.0684% (0.41 0.02 0.02) = 0.002% HD2 PRO 17 - QD2 LEU 71 18.10 +/- 1.43 0.829% * 0.0257% (0.15 0.02 0.02) = 0.001% Distance limit 4.54 A violated in 0 structures by 0.04 A, kept. Peak 2448 (2.93, 1.06, 23.75 ppm): 13 chemical-shift based assignments, quality = 0.817, support = 4.48, residual support = 48.7: HB2 ASP- 70 - QD2 LEU 71 4.21 +/- 1.03 27.113% * 67.4073% (0.82 5.89 73.66) = 62.668% kept HB2 ASP- 63 - QD2 LEU 71 3.53 +/- 1.31 38.545% * 25.7381% (0.82 2.25 6.75) = 34.017% kept HE3 LYS+ 58 - QD2 LEU 71 8.41 +/- 3.48 16.973% * 5.5776% (0.64 0.63 6.81) = 3.246% kept HB2 ASP- 30 - QD2 LEU 71 8.18 +/- 1.39 3.244% * 0.2288% (0.82 0.02 0.02) = 0.025% HG2 MET 26 - QD2 LEU 71 8.70 +/- 1.50 5.536% * 0.0610% (0.22 0.02 0.02) = 0.012% HE2 LYS+ 33 - QD2 LEU 71 11.11 +/- 1.93 1.311% * 0.1772% (0.64 0.02 0.02) = 0.008% HB2 PHE 51 - QD2 LEU 71 11.26 +/- 2.20 1.785% * 0.1126% (0.41 0.02 0.02) = 0.007% HD3 ARG+ 74 - QD2 LEU 71 11.04 +/- 1.31 1.185% * 0.1551% (0.56 0.02 0.02) = 0.006% HE3 LYS+ 33 - QD2 LEU 71 10.47 +/- 1.79 1.655% * 0.0683% (0.25 0.02 0.02) = 0.004% HB2 ASP- 54 - QD2 LEU 71 14.88 +/- 4.02 1.417% * 0.0762% (0.27 0.02 0.02) = 0.004% HB3 PHE 16 - QD2 LEU 71 19.74 +/- 1.53 0.199% * 0.2528% (0.91 0.02 0.02) = 0.002% HB3 TYR 107 - QD2 LEU 71 29.02 +/- 8.35 0.327% * 0.1028% (0.37 0.02 0.02) = 0.001% HB2 ASP- 55 - QD2 LEU 71 15.51 +/- 3.01 0.710% * 0.0423% (0.15 0.02 0.02) = 0.001% Distance limit 3.28 A violated in 0 structures by 0.05 A, kept. Peak 2449 (2.50, 1.06, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.854, support = 1.99, residual support = 6.74: HB3 ASP- 63 - QD2 LEU 71 3.82 +/- 1.06 67.516% * 97.9330% (0.85 2.00 6.75) = 99.784% kept HB3 ASP- 30 - QD2 LEU 71 8.57 +/- 1.51 9.587% * 0.9055% (0.79 0.02 0.02) = 0.131% kept QB MET 96 - QD2 LEU 71 14.93 +/- 5.78 12.155% * 0.1980% (0.17 0.02 0.02) = 0.036% HB3 ASP- 54 - QD2 LEU 71 14.47 +/- 4.16 8.321% * 0.2820% (0.25 0.02 0.02) = 0.035% QB ASP- 15 - QD2 LEU 71 17.40 +/- 2.28 1.383% * 0.5070% (0.44 0.02 0.02) = 0.011% HB3 ASP- 90 - QD2 LEU 71 17.46 +/- 2.74 1.038% * 0.1745% (0.15 0.02 0.02) = 0.003% Distance limit 3.60 A violated in 3 structures by 0.54 A, kept. Peak 2450 (1.58, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.629, support = 4.6, residual support = 34.2: QD LYS+ 66 - QD2 LEU 71 2.78 +/- 0.64 53.719% * 33.3729% (0.52 5.53 49.07) = 64.656% kept QD LYS+ 58 - QD2 LEU 71 7.00 +/- 2.78 20.956% * 33.3948% (0.99 2.91 6.81) = 25.239% kept HB3 LYS+ 58 - QD2 LEU 71 7.70 +/- 3.12 14.660% * 15.7460% (0.44 3.07 6.81) = 8.325% kept QD LYS+ 69 - QD2 LEU 71 7.36 +/- 0.85 3.620% * 10.6910% (0.44 2.08 11.23) = 1.396% kept HB2 LEU 57 - QD2 LEU 71 10.49 +/- 2.63 1.504% * 4.0279% (0.93 0.37 0.02) = 0.218% kept HG2 ARG+ 47 - QD2 LEU 71 10.10 +/- 2.27 1.747% * 1.4431% (0.98 0.13 0.02) = 0.091% HB3 GLN 49 - QD2 LEU 71 9.38 +/- 2.02 2.191% * 0.8188% (0.56 0.13 0.02) = 0.065% HG3 LYS+ 34 - QD2 LEU 71 11.61 +/- 1.55 0.859% * 0.2169% (0.93 0.02 0.02) = 0.007% QB ARG+ 115 - QD2 LEU 71 40.72 +/-11.13 0.473% * 0.2248% (0.97 0.02 0.02) = 0.004% HB3 LEU 37 - QD2 LEU 71 16.57 +/- 1.15 0.271% * 0.0638% (0.27 0.02 0.02) = 0.001% Distance limit 3.07 A violated in 0 structures by 0.02 A, kept. Peak 2451 (1.39, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.693, support = 2.32, residual support = 5.07: HB3 LYS+ 58 - QD2 LEU 71 7.70 +/- 3.12 21.359% * 67.7659% (0.84 3.07 6.81) = 61.250% kept QB ALA 65 - QD2 LEU 71 4.56 +/- 0.99 34.495% * 14.1302% (0.37 1.45 2.00) = 20.626% kept HG LEU 28 - QD2 LEU 71 4.50 +/- 1.97 37.719% * 10.9973% (0.56 0.75 2.77) = 17.553% kept HB2 ARG+ 74 - QD2 LEU 71 10.77 +/- 0.60 2.022% * 6.4009% (0.85 0.28 0.02) = 0.548% kept QG2 THR 10 - QD2 LEU 71 10.39 +/- 1.83 2.307% * 0.1071% (0.20 0.02 0.02) = 0.010% HB3 LEU 7 - QD2 LEU 71 11.03 +/- 1.25 1.855% * 0.0907% (0.17 0.02 0.02) = 0.007% QG LYS+ 119 - QD2 LEU 71 49.96 +/-11.81 0.242% * 0.5077% (0.97 0.02 0.02) = 0.005% Distance limit 3.63 A violated in 0 structures by 0.11 A, kept. Peak 2452 (1.29, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.351, support = 2.93, residual support = 6.5: HB3 LYS+ 58 - QD2 LEU 71 7.70 +/- 3.12 24.275% * 88.9948% (0.33 3.07 6.81) = 95.463% kept HG12 ILE 48 - QD2 LEU 71 7.28 +/- 1.65 22.459% * 1.6002% (0.91 0.02 0.02) = 1.588% kept HB3 LEU 31 - QD2 LEU 71 7.65 +/- 1.54 19.057% * 1.5547% (0.88 0.02 0.02) = 1.309% kept HG13 ILE 79 - QD2 LEU 71 9.20 +/- 1.37 9.256% * 0.9814% (0.56 0.02 0.02) = 0.401% kept QG LYS+ 92 - QD2 LEU 71 15.12 +/- 3.80 5.395% * 1.6398% (0.93 0.02 0.02) = 0.391% kept QG LYS+ 21 - QD2 LEU 71 12.87 +/- 1.00 3.413% * 1.6992% (0.97 0.02 0.02) = 0.256% kept QG2 THR 10 - QD2 LEU 71 10.39 +/- 1.83 7.320% * 0.7233% (0.41 0.02 0.02) = 0.234% kept QB ALA 116 - QD2 LEU 71 39.73 +/-11.03 4.243% * 0.8438% (0.48 0.02 0.02) = 0.158% kept QG LYS+ 99 - QD2 LEU 71 17.64 +/- 3.64 2.315% * 0.9814% (0.56 0.02 0.02) = 0.100% kept HB3 LYS+ 21 - QD2 LEU 71 14.63 +/- 0.88 2.268% * 0.9814% (0.56 0.02 0.02) = 0.098% Distance limit 3.51 A violated in 11 structures by 1.80 A, kept. Peak 2453 (0.51, 1.06, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.966, support = 0.496, residual support = 2.77: QD1 LEU 28 - QD2 LEU 71 3.40 +/- 1.42 100.000% *100.0000% (0.97 0.50 2.77) = 100.000% kept Distance limit 3.56 A violated in 2 structures by 0.47 A, kept. Peak 2454 (1.33, 0.83, 28.28 ppm): 12 chemical-shift based assignments, quality = 0.682, support = 1.7, residual support = 4.89: HB3 LEU 28 - HG LEU 71 5.12 +/- 2.47 44.534% * 27.9472% (0.75 1.08 2.77) = 47.045% kept HB3 LYS+ 58 - HG LEU 71 9.28 +/- 3.55 20.240% * 52.6198% (0.55 2.80 6.81) = 40.257% kept HG3 LYS+ 58 - HG LEU 71 9.89 +/- 3.56 20.790% * 15.9255% (0.86 0.54 6.81) = 12.515% kept HB3 LEU 35 - HG LEU 71 14.40 +/- 1.92 1.408% * 0.6768% (0.99 0.02 0.02) = 0.036% HB2 LYS+ 20 - HG LEU 71 14.80 +/- 0.96 1.533% * 0.5184% (0.75 0.02 0.02) = 0.030% HG3 ARG+ 47 - HG LEU 71 12.83 +/- 1.94 2.811% * 0.2789% (0.41 0.02 0.02) = 0.030% HG2 LYS+ 20 - HG LEU 71 15.39 +/- 1.49 1.352% * 0.5432% (0.79 0.02 0.02) = 0.028% QG2 THR 10 - HG LEU 71 12.79 +/- 1.95 2.798% * 0.2144% (0.31 0.02 0.02) = 0.023% HB3 LEU 7 - HG LEU 71 12.58 +/- 1.19 2.484% * 0.1510% (0.22 0.02 0.02) = 0.014% QG LYS+ 120 - HG LEU 71 62.92 +/-15.27 0.385% * 0.6768% (0.99 0.02 0.02) = 0.010% HB3 LYS+ 21 - HG LEU 71 16.42 +/- 0.89 1.064% * 0.1691% (0.25 0.02 0.02) = 0.007% QG LYS+ 109 - HG LEU 71 35.43 +/-11.58 0.599% * 0.2789% (0.41 0.02 0.02) = 0.006% Distance limit 3.18 A violated in 2 structures by 0.79 A, kept. Peak 2455 (0.86, 4.13, 45.10 ppm): 13 chemical-shift based assignments, quality = 0.468, support = 1.77, residual support = 15.4: QD1 LEU 50 - HA1 GLY 72 4.19 +/- 1.38 45.066% * 26.6341% (0.52 1.00 1.50 5.56) = 60.332% kept QD1 LEU 68 - HA1 GLY 72 7.44 +/- 1.11 12.203% * 28.9680% (0.59 1.00 1.42 12.96) = 17.769% kept HG LEU 71 - HA1 GLY 72 6.63 +/- 0.33 12.949% * 21.5129% (0.17 1.00 3.77 69.30) = 14.002% kept QD1 LEU 7 - HA1 GLY 72 7.59 +/- 0.97 9.750% * 15.1311% (0.38 1.00 1.14 0.41) = 7.415% kept T QG2 VAL 84 - HA1 GLY 72 14.15 +/- 2.51 1.667% * 1.8413% (0.27 10.00 0.02 0.02) = 0.154% kept T QD2 LEU 37 - HA1 GLY 72 18.72 +/- 2.06 0.574% * 4.1071% (0.59 10.00 0.02 0.02) = 0.118% kept QG2 ILE 79 - HA1 GLY 72 8.58 +/- 1.86 7.508% * 0.1688% (0.24 1.00 0.02 0.02) = 0.064% QG2 ILE 9 - HA1 GLY 72 12.70 +/- 2.82 2.891% * 0.2982% (0.43 1.00 0.02 0.02) = 0.043% QG2 THR 10 - HA1 GLY 72 12.84 +/- 2.67 2.219% * 0.3079% (0.45 1.00 0.02 0.02) = 0.034% QD1 ILE 9 - HA1 GLY 72 12.57 +/- 2.42 1.978% * 0.3431% (0.50 1.00 0.02 0.02) = 0.034% QG1 VAL 84 - HA1 GLY 72 15.56 +/- 2.76 1.167% * 0.3139% (0.45 1.00 0.02 0.02) = 0.018% QG2 VAL 39 - HA1 GLY 72 18.23 +/- 2.18 0.624% * 0.2821% (0.41 1.00 0.02 0.02) = 0.009% QG1 VAL 114 - HA1 GLY 72 44.51 +/-13.65 1.404% * 0.0914% (0.13 1.00 0.02 0.02) = 0.006% Distance limit 4.36 A violated in 0 structures by 0.11 A, kept. Peak 2456 (0.86, 3.47, 45.10 ppm): 13 chemical-shift based assignments, quality = 0.568, support = 1.44, residual support = 6.28: QD1 LEU 50 - HA2 GLY 72 4.02 +/- 1.62 53.771% * 39.0877% (0.59 1.50 5.56) = 72.675% kept QD1 LEU 68 - HA2 GLY 72 7.53 +/- 1.07 15.034% * 32.5951% (0.52 1.42 12.96) = 16.944% kept QD1 LEU 7 - HA2 GLY 72 7.69 +/- 1.01 11.476% * 25.7773% (0.52 1.13 0.41) = 10.229% kept QG2 THR 10 - HA2 GLY 72 13.32 +/- 2.09 1.935% * 0.4040% (0.46 0.02 0.02) = 0.027% QD1 ILE 9 - HA2 GLY 72 12.94 +/- 2.39 2.164% * 0.3199% (0.36 0.02 0.02) = 0.024% QG2 ILE 79 - HA2 GLY 72 8.94 +/- 1.59 5.861% * 0.1174% (0.13 0.02 0.02) = 0.024% QG2 ILE 9 - HA2 GLY 72 13.07 +/- 2.52 2.437% * 0.2568% (0.29 0.02 0.02) = 0.022% QG1 VAL 114 - HA2 GLY 72 44.70 +/-13.86 2.452% * 0.2169% (0.24 0.02 0.02) = 0.018% QD2 LEU 37 - HA2 GLY 72 19.13 +/- 1.88 0.697% * 0.4869% (0.55 0.02 0.02) = 0.012% QG1 VAL 84 - HA2 GLY 72 16.13 +/- 2.32 1.062% * 0.2775% (0.31 0.02 0.02) = 0.010% QG2 VAL 84 - HA2 GLY 72 14.71 +/- 2.02 1.556% * 0.1315% (0.15 0.02 0.02) = 0.007% QG2 VAL 39 - HA2 GLY 72 18.78 +/- 1.97 0.663% * 0.2365% (0.27 0.02 0.02) = 0.005% QG2 VAL 38 - HA2 GLY 72 16.72 +/- 2.23 0.892% * 0.0924% (0.10 0.02 0.02) = 0.003% Distance limit 4.53 A violated in 1 structures by 0.16 A, kept. Peak 2457 (1.26, 3.11, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.892, support = 2.12, residual support = 10.2: T HG LEU 50 - HA VAL 73 3.07 +/- 0.79 48.660% * 90.5838% (0.90 10.00 2.11 10.39) = 97.437% kept HG13 ILE 79 - HA VAL 73 5.10 +/- 1.00 14.142% * 6.3830% (0.40 1.00 3.16 3.22) = 1.995% kept HB3 LYS+ 58 - HA VAL 73 5.65 +/- 1.51 16.724% * 1.1108% (0.18 1.00 1.20 0.02) = 0.411% kept HG LEU 31 - HA VAL 73 8.47 +/- 2.70 4.475% * 1.2416% (0.98 1.00 0.25 0.02) = 0.123% kept T QG2 THR 10 - HA VAL 73 11.02 +/- 1.62 1.613% * 0.5063% (0.51 10.00 0.02 0.02) = 0.018% HB3 LEU 61 - HA VAL 73 11.44 +/- 3.00 6.288% * 0.0713% (0.71 1.00 0.02 0.64) = 0.010% QB ALA 116 - HA VAL 73 48.78 +/-14.47 4.797% * 0.0478% (0.48 1.00 0.02 0.02) = 0.005% HB3 LEU 31 - HA VAL 73 9.71 +/- 2.46 2.939% * 0.0151% (0.15 1.00 0.02 0.02) = 0.001% QG LYS+ 99 - HA VAL 73 21.88 +/- 5.80 0.362% * 0.0403% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.05 A, kept. Peak 2458 (7.66, 4.13, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.593, support = 4.37, residual support = 21.5: O HN GLY 72 - HA1 GLY 72 2.75 +/- 0.23 98.741% * 99.9177% (0.59 10.0 4.37 21.47) = 99.999% kept HN LYS+ 33 - HA1 GLY 72 15.18 +/- 2.40 0.965% * 0.0648% (0.38 1.0 0.02 0.02) = 0.001% HN PHE 16 - HA1 GLY 72 20.65 +/- 2.25 0.294% * 0.0175% (0.10 1.0 0.02 0.02) = 0.000% Distance limit 3.38 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 = 21.5: O HN GLY 72 - HA2 GLY 72 2.59 +/- 0.28 99.048% * 99.8980% (0.52 10.0 4.24 21.47) = 100.000% kept HN LYS+ 33 - HA2 GLY 72 15.71 +/- 2.15 0.545% * 0.0432% (0.22 1.0 0.02 0.02) = 0.000% HN PHE 16 - HA2 GLY 72 21.09 +/- 2.04 0.210% * 0.0432% (0.22 1.0 0.02 0.02) = 0.000% HD21 ASN 88 - HA2 GLY 72 22.43 +/- 3.40 0.197% * 0.0156% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.695: HA GLU- 60 - HA VAL 73 8.55 +/- 1.96 100.000% *100.0000% (0.55 0.02 0.69) = 100.000% kept Distance limit 3.19 A violated in 18 structures by 5.35 A, eliminated. Peak unassigned. Peak 2461 (6.93, 3.11, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.826, support = 2.54, residual support = 10.2: QD TYR 77 - HA VAL 73 3.49 +/- 1.16 67.613% * 79.0292% (0.82 2.68 10.96) = 93.282% kept QD TYR 22 - HA VAL 73 6.87 +/- 1.18 18.866% * 20.3096% (0.93 0.61 0.02) = 6.689% kept HN GLY 59 - HA VAL 73 7.43 +/- 1.01 12.721% * 0.0956% (0.13 0.02 0.02) = 0.021% HD22 ASN 88 - HA VAL 73 19.77 +/- 2.51 0.800% * 0.5656% (0.78 0.02 0.02) = 0.008% Distance limit 3.83 A violated in 1 structures by 0.30 A, kept. Peak 2462 (7.68, 3.11, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.589, support = 4.22, residual support = 70.5: O HN VAL 73 - HA VAL 73 2.73 +/- 0.27 82.078% * 89.1027% (0.59 10.0 4.23 71.80) = 97.545% kept HN GLY 72 - HA VAL 73 4.81 +/- 0.34 17.078% * 10.7698% (0.37 1.0 3.91 18.37) = 2.453% kept HN LYS+ 33 - HA VAL 73 13.62 +/- 1.70 0.844% * 0.1274% (0.85 1.0 0.02 0.02) = 0.001% Distance limit 4.10 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 = 0.405, support = 0.02, residual support = 0.02: HA1 GLY 64 - HB VAL 73 11.32 +/- 1.86 15.613% * 16.2318% (0.57 0.02 0.02) = 34.034% kept HB3 SER 67 - HB VAL 73 8.24 +/- 1.65 34.757% * 3.4033% (0.12 0.02 0.02) = 15.885% kept HA LEU 31 - HB VAL 73 9.29 +/- 1.64 25.507% * 3.8458% (0.13 0.02 0.02) = 13.173% kept HD2 PRO 17 - HB VAL 73 17.49 +/- 1.63 4.099% * 19.2610% (0.67 0.02 0.02) = 10.602% kept QB SER 95 - HB VAL 73 18.94 +/- 5.82 7.122% * 8.7124% (0.30 0.02 0.02) = 8.333% kept QB SER 103 - HB VAL 73 25.61 +/- 6.56 3.108% * 18.7542% (0.65 0.02 0.02) = 7.828% kept HB THR 41 - HB VAL 73 19.93 +/- 2.25 2.720% * 8.7124% (0.30 0.02 0.02) = 3.182% kept QB SER 113 - HB VAL 73 44.96 +/-13.33 2.397% * 9.4591% (0.33 0.02 0.02) = 3.045% kept HA VAL 39 - HB VAL 73 19.00 +/- 1.65 3.011% * 7.2934% (0.25 0.02 0.02) = 2.950% kept HA1 GLY 108 - HB VAL 73 38.15 +/-12.07 1.666% * 4.3265% (0.15 0.02 0.02) = 0.968% kept Distance limit 4.60 A violated in 18 structures by 2.60 A, eliminated. Peak unassigned. Peak 2464 (6.43, 1.61, 30.87 ppm): 1 chemical-shift based assignment, quality = 0.491, support = 4.16, residual support = 37.1: T QE TYR 5 - HB VAL 73 3.94 +/- 0.96 100.000% *100.0000% (0.49 10.00 4.16 37.10) = 100.000% kept Distance limit 4.23 A violated in 0 structures by 0.25 A, kept. Peak 2465 (6.70, 1.61, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.465, support = 3.91, residual support = 37.1: T QD TYR 5 - HB VAL 73 3.15 +/- 0.68 93.485% * 99.9454% (0.46 10.00 3.91 37.10) = 99.996% kept QD PHE 51 - HB VAL 73 9.58 +/- 1.11 6.515% * 0.0546% (0.25 1.00 0.02 0.02) = 0.004% Distance limit 4.89 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 = 0.581, support = 3.89, residual support = 71.1: O HN VAL 73 - HB VAL 73 2.80 +/- 0.56 75.134% * 95.8260% (0.59 10.0 3.89 71.80) = 98.724% kept HN GLY 72 - HB VAL 73 4.41 +/- 0.74 22.758% * 4.0824% (0.12 1.0 4.22 18.37) = 1.274% kept HN LYS+ 33 - HB VAL 73 12.04 +/- 1.57 1.723% * 0.0670% (0.41 1.0 0.02 0.02) = 0.002% HN THR 42 - HB VAL 73 19.01 +/- 1.58 0.384% * 0.0246% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.02 A, kept. Peak 2467 (4.90, 0.90, 63.87 ppm): 1 chemical-shift based assignment, quality = 0.698, support = 0.695, residual support = 0.695: HA GLU- 60 - QG1 VAL 73 6.79 +/- 1.88 100.000% *100.0000% (0.70 0.69 0.69) = 100.000% kept Distance limit 4.14 A violated in 14 structures by 2.66 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 2468 (7.68, 0.90, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.465, support = 4.06, residual support = 60.2: HN VAL 73 - QG1 VAL 73 2.70 +/- 0.51 65.612% * 63.8224% (0.51 4.14 71.80) = 78.322% kept HN GLY 72 - QG1 VAL 73 3.61 +/- 0.62 32.407% * 35.7371% (0.31 3.75 18.37) = 21.662% kept HN LYS+ 33 - QG1 VAL 73 9.65 +/- 1.85 1.981% * 0.4405% (0.72 0.02 0.02) = 0.016% Distance limit 3.14 A violated in 0 structures by 0.01 A, kept. Peak 2469 (7.32, 0.90, 63.87 ppm): 4 chemical-shift based assignments, quality = 0.575, support = 0.02, residual support = 0.02: HN THR 14 - QG1 VAL 73 14.36 +/- 1.79 20.438% * 47.0401% (0.83 0.02 0.02) = 45.047% kept HN THR 41 - QG1 VAL 73 15.28 +/- 1.80 16.786% * 30.4982% (0.54 0.02 0.02) = 23.988% kept HN VAL 38 - QG1 VAL 73 13.20 +/- 1.82 26.835% * 16.0814% (0.28 0.02 0.02) = 20.221% kept HE1 HIS 80 - QG1 VAL 73 11.86 +/- 1.49 35.941% * 6.3803% (0.11 0.02 0.02) = 10.745% kept Distance limit 4.63 A violated in 20 structures by 5.75 A, eliminated. Peak unassigned. Peak 2470 (8.33, 0.90, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.78, support = 0.196, residual support = 0.14: HN GLN 56 - QG1 VAL 73 9.93 +/- 1.54 15.953% * 66.9234% (0.82 0.25 0.18) = 77.093% kept HN LEU 28 - QG1 VAL 73 6.65 +/- 1.75 37.346% * 4.9295% (0.75 0.02 0.02) = 13.294% kept HN GLU- 3 - QG1 VAL 73 9.76 +/- 1.27 16.519% * 3.1119% (0.47 0.02 0.02) = 3.712% kept HN VAL 39 - QG1 VAL 73 14.07 +/- 1.71 4.256% * 4.5911% (0.70 0.02 0.02) = 1.411% kept HN ASP- 83 - QG1 VAL 73 14.16 +/- 1.76 4.386% * 4.4013% (0.67 0.02 0.02) = 1.394% kept HN GLU- 101 - QG1 VAL 73 21.09 +/- 5.26 2.228% * 4.4013% (0.67 0.02 0.02) = 0.708% kept HN THR 11 - QG1 VAL 73 11.61 +/- 1.67 8.283% * 1.0878% (0.17 0.02 0.02) = 0.651% kept HN ASP- 105 - QG1 VAL 73 25.45 +/- 7.58 3.007% * 2.4643% (0.37 0.02 0.02) = 0.535% kept HN ASN 88 - QG1 VAL 73 16.61 +/- 1.90 2.829% * 2.4643% (0.37 0.02 0.02) = 0.503% kept HN MET 102 - QG1 VAL 73 21.08 +/- 6.18 4.145% * 1.2237% (0.19 0.02 0.02) = 0.366% kept HN ASP- 112 - QG1 VAL 73 38.75 +/-11.39 1.047% * 4.4013% (0.67 0.02 0.02) = 0.333% kept Distance limit 3.98 A violated in 14 structures by 2.01 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 2471 (8.61, 0.90, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.809, support = 0.654, residual support = 0.53: HN LEU 61 - QG1 VAL 73 7.25 +/- 2.39 42.030% * 63.4527% (0.83 0.75 0.64) = 81.822% kept HN LEU 57 - QG1 VAL 73 10.16 +/- 1.31 20.183% * 15.7141% (0.77 0.20 0.02) = 9.730% kept HN VAL 82 - QG1 VAL 73 10.74 +/- 1.79 13.289% * 18.5191% (0.67 0.27 0.02) = 7.551% kept HN MET 1 - QG1 VAL 73 12.48 +/- 1.47 13.125% * 1.6734% (0.82 0.02 0.02) = 0.674% kept HN GLU- 19 - QG1 VAL 73 12.09 +/- 1.18 11.373% * 0.6407% (0.31 0.02 0.02) = 0.224% kept Distance limit 4.43 A violated in 13 structures by 2.16 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 2472 (3.31, 0.71, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.519, support = 1.95, residual support = 9.84: T QB TYR 77 - QG2 VAL 73 3.81 +/- 1.19 44.958% * 44.5997% (0.67 10.00 0.75 10.96) = 59.418% kept T HA ARG+ 74 - QG2 VAL 73 3.96 +/- 0.58 39.058% * 26.7149% (0.15 10.00 3.57 8.22) = 30.920% kept HD2 ARG+ 74 - QG2 VAL 73 6.01 +/- 0.73 11.613% * 27.7095% (0.75 1.00 4.19 8.22) = 9.536% kept HB2 HIS 80 - QG2 VAL 73 8.74 +/- 1.00 4.372% * 0.9759% (0.97 1.00 0.11 0.02) = 0.126% kept Distance limit 3.70 A violated in 0 structures by 0.11 A, kept. Peak 2473 (4.90, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 0.02, residual support = 0.695: HA GLU- 60 - QG2 VAL 73 8.08 +/- 1.46 100.000% *100.0000% (0.82 0.02 0.69) = 100.000% kept Distance limit 3.35 A violated in 19 structures by 4.73 A, eliminated. Peak unassigned. Peak 2474 (6.42, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.439, support = 5.24, residual support = 37.1: QE TYR 5 - QG2 VAL 73 3.64 +/- 0.88 100.000% *100.0000% (0.44 5.24 37.10) = 100.000% kept Distance limit 4.21 A violated in 0 structures by 0.10 A, kept. Peak 2475 (6.69, 0.71, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.397, support = 4.8, residual support = 36.2: T QD TYR 5 - QG2 VAL 73 2.22 +/- 0.67 89.308% * 82.3953% (0.40 10.00 4.90 37.10) = 97.506% kept T QD PHE 51 - QG2 VAL 73 7.65 +/- 0.93 10.692% * 17.6047% (0.17 10.00 1.00 0.02) = 2.494% kept Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 2476 (6.92, 0.71, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.561, support = 2.33, residual support = 10.5: QD TYR 77 - QG2 VAL 73 4.29 +/- 0.88 43.898% * 94.1617% (0.55 2.44 10.96) = 95.424% kept QD TYR 22 - QG2 VAL 73 4.10 +/- 0.90 47.514% * 4.0780% (0.71 0.08 0.02) = 4.473% kept HN GLY 59 - QG2 VAL 73 7.79 +/- 1.08 7.653% * 0.4215% (0.30 0.02 0.02) = 0.074% HD22 ASN 88 - QG2 VAL 73 16.39 +/- 2.07 0.935% * 1.3387% (0.96 0.02 0.02) = 0.029% Distance limit 4.16 A violated in 0 structures by 0.06 A, kept. Peak 2477 (7.67, 0.71, 24.39 ppm): 3 chemical-shift based assignments, quality = 0.444, support = 4.34, residual support = 52.4: HN VAL 73 - QG2 VAL 73 3.56 +/- 0.49 70.695% * 37.7110% (0.33 4.62 71.80) = 63.871% kept HN GLY 72 - QG2 VAL 73 5.08 +/- 0.63 25.109% * 59.6130% (0.63 3.85 18.37) = 35.860% kept HN LYS+ 33 - QG2 VAL 73 9.95 +/- 1.34 4.197% * 2.6760% (0.98 0.11 0.02) = 0.269% kept Distance limit 4.00 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 = 3.23, residual support = 23.2: T HB3 LEU 68 - HB VAL 73 3.18 +/- 0.94 75.870% * 99.4875% (0.68 10.00 3.23 23.22) = 99.976% kept HG3 ARG+ 78 - HB VAL 73 10.84 +/- 1.24 6.056% * 0.0995% (0.68 1.00 0.02 0.78) = 0.008% QG2 THR 10 - HB VAL 73 11.54 +/- 1.69 4.431% * 0.0858% (0.58 1.00 0.02 0.02) = 0.005% HB3 LYS+ 20 - HB VAL 73 10.85 +/- 1.18 3.683% * 0.0863% (0.59 1.00 0.02 0.02) = 0.004% QG2 THR 2 - HB VAL 73 11.74 +/- 0.93 2.363% * 0.0960% (0.65 1.00 0.02 0.02) = 0.003% QG2 THR 14 - HB VAL 73 15.35 +/- 1.84 1.598% * 0.0975% (0.66 1.00 0.02 0.02) = 0.002% HG3 LYS+ 20 - HB VAL 73 11.79 +/- 1.65 3.432% * 0.0277% (0.19 1.00 0.02 0.02) = 0.001% QG2 THR 11 - HB VAL 73 12.72 +/- 1.49 2.566% * 0.0197% (0.13 1.00 0.02 0.02) = 0.001% Distance limit 3.57 A violated in 1 structures by 0.21 A, kept. Peak 2479 (1.25, 0.71, 24.39 ppm): 9 chemical-shift based assignments, quality = 0.619, support = 3.13, residual support = 9.42: T HG LEU 50 - QG2 VAL 73 3.93 +/- 1.02 27.368% * 87.1780% (0.67 10.00 3.48 10.39) = 87.095% kept T HG13 ILE 79 - QG2 VAL 73 3.81 +/- 1.14 31.774% * 9.8099% (0.19 10.00 0.78 3.22) = 11.378% kept HG LEU 31 - QG2 VAL 73 5.59 +/- 2.37 20.130% * 1.5237% (0.85 1.00 0.28 0.02) = 1.120% kept HB3 LYS+ 58 - QG2 VAL 73 6.59 +/- 1.26 8.395% * 1.2120% (0.16 1.00 1.15 0.02) = 0.371% kept HB3 LEU 61 - QG2 VAL 73 10.05 +/- 2.18 5.592% * 0.1201% (0.93 1.00 0.02 0.64) = 0.025% QG2 THR 10 - QG2 VAL 73 9.12 +/- 1.21 3.003% * 0.0680% (0.53 1.00 0.02 0.02) = 0.007% QB ALA 116 - QG2 VAL 73 40.59 +/-11.76 2.360% * 0.0316% (0.24 1.00 0.02 0.02) = 0.003% QG LYS+ 99 - QG2 VAL 73 18.03 +/- 5.11 0.801% * 0.0251% (0.19 1.00 0.02 0.02) = 0.001% QG2 THR 85 - QG2 VAL 73 14.92 +/- 0.90 0.577% * 0.0316% (0.24 1.00 0.02 0.02) = 0.001% Distance limit 3.29 A violated in 0 structures by 0.17 A, kept. Peak 2480 (2.90, 1.40, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.915, support = 6.28, residual support = 203.4: O HD3 ARG+ 74 - HB2 ARG+ 74 3.30 +/- 0.72 90.774% * 99.4745% (0.92 10.0 6.28 203.38) = 99.992% kept HB2 ASP- 54 - HB2 ARG+ 74 12.58 +/- 2.14 2.597% * 0.1068% (0.98 1.0 0.02 0.02) = 0.003% HB2 ASP- 70 - HB2 ARG+ 74 12.33 +/- 1.01 2.451% * 0.0740% (0.68 1.0 0.02 0.02) = 0.002% HB2 ASP- 63 - HB2 ARG+ 74 15.93 +/- 2.01 1.439% * 0.0740% (0.68 1.0 0.02 0.02) = 0.001% HB2 ASP- 30 - HB2 ARG+ 74 16.43 +/- 0.77 1.015% * 0.0740% (0.68 1.0 0.02 0.02) = 0.001% HE3 LYS+ 33 - HB2 ARG+ 74 20.28 +/- 2.06 0.590% * 0.1056% (0.97 1.0 0.02 0.02) = 0.001% HB3 PHE 16 - HB2 ARG+ 74 19.94 +/- 1.57 0.614% * 0.0610% (0.56 1.0 0.02 0.02) = 0.000% HB3 TYR 100 - HB2 ARG+ 74 28.40 +/- 7.69 0.521% * 0.0300% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.656, support = 3.05, residual support = 80.8: HB3 ASP- 75 - HA ARG+ 74 4.78 +/- 0.46 40.957% * 67.3350% (0.70 1.00 3.45 91.76) = 83.310% kept HB3 TYR 5 - HA ARG+ 74 5.04 +/- 0.88 38.355% * 12.0570% (0.40 1.00 1.09 31.21) = 13.970% kept HB3 ASP- 6 - HA ARG+ 74 9.47 +/- 0.88 5.191% * 15.9103% (0.75 1.00 0.76 0.02) = 2.495% kept T HB3 HIS 80 - HA ARG+ 74 14.16 +/- 1.08 1.665% * 3.2271% (0.58 10.00 0.02 0.02) = 0.162% kept QB ASN 29 - HA ARG+ 74 15.68 +/- 1.31 1.331% * 0.4139% (0.74 1.00 0.02 0.02) = 0.017% HB3 ASP- 70 - HA ARG+ 74 10.60 +/- 1.18 4.982% * 0.1053% (0.19 1.00 0.02 0.02) = 0.016% QB MET 102 - HA ARG+ 74 25.59 +/- 8.45 4.049% * 0.0940% (0.17 1.00 0.02 0.02) = 0.012% QE LYS+ 99 - HA ARG+ 74 24.30 +/- 6.99 0.755% * 0.4185% (0.75 1.00 0.02 0.02) = 0.010% HB3 ASP- 93 - HA ARG+ 74 24.82 +/- 5.90 0.585% * 0.2901% (0.52 1.00 0.02 0.02) = 0.005% QG MET 18 - HA ARG+ 74 15.60 +/- 1.61 1.199% * 0.0652% (0.12 1.00 0.02 0.02) = 0.002% HE3 LYS+ 32 - HA ARG+ 74 17.89 +/- 1.92 0.932% * 0.0836% (0.15 1.00 0.02 0.02) = 0.002% Distance limit 4.57 A violated in 0 structures by 0.04 A, kept. Peak 2482 (0.70, 3.34, 51.57 ppm): 6 chemical-shift based assignments, quality = 0.74, support = 3.56, residual support = 8.19: T QG2 VAL 73 - HA ARG+ 74 3.96 +/- 0.58 69.999% * 95.9143% (0.74 10.00 3.57 8.22) = 99.574% kept QG2 VAL 4 - HA ARG+ 74 8.70 +/- 0.59 7.056% * 3.7796% (0.73 1.00 0.80 0.02) = 0.396% kept QD1 ILE 79 - HA ARG+ 74 7.01 +/- 1.32 17.299% * 0.0944% (0.73 1.00 0.02 0.02) = 0.024% QD1 LEU 57 - HA ARG+ 74 12.91 +/- 1.00 2.544% * 0.0944% (0.73 1.00 0.02 0.02) = 0.004% QG1 VAL 82 - HA ARG+ 74 16.58 +/- 1.36 1.144% * 0.0849% (0.65 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA ARG+ 74 14.36 +/- 1.45 1.958% * 0.0323% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 0 structures by 0.09 A, kept. Peak 2483 (1.16, 1.40, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.972, support = 6.28, residual support = 203.4: O HG2 ARG+ 74 - HB2 ARG+ 74 2.73 +/- 0.25 90.774% * 99.6253% (0.97 10.0 6.28 203.38) = 99.997% kept HB3 LEU 57 - HB2 ARG+ 74 13.40 +/- 1.18 0.849% * 0.0849% (0.83 1.0 0.02 0.02) = 0.001% QG2 THR 10 - HB2 ARG+ 74 13.94 +/- 1.44 0.784% * 0.0808% (0.79 1.0 0.02 0.02) = 0.001% HB3 LEU 68 - HB2 ARG+ 74 8.35 +/- 0.53 3.420% * 0.0178% (0.17 1.0 0.02 0.02) = 0.001% HG3 ARG+ 78 - HB2 ARG+ 74 10.02 +/- 0.92 1.973% * 0.0178% (0.17 1.0 0.02 0.02) = 0.000% QG2 THR 111 - HB2 ARG+ 74 39.52 +/-12.82 0.267% * 0.0981% (0.96 1.0 0.02 0.02) = 0.000% QG LYS+ 118 - HB2 ARG+ 74 59.56 +/-17.08 0.713% * 0.0314% (0.31 1.0 0.02 0.02) = 0.000% HG13 ILE 48 - HB2 ARG+ 74 13.45 +/- 2.28 0.958% * 0.0157% (0.15 1.0 0.02 0.02) = 0.000% QG2 THR 42 - HB2 ARG+ 74 20.79 +/- 2.42 0.261% * 0.0283% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.856, support = 6.27, residual support = 202.1: O HG3 ARG+ 74 - HB2 ARG+ 74 2.60 +/- 0.24 88.134% * 94.1068% (0.86 10.0 6.28 203.38) = 99.362% kept QG1 VAL 73 - HB2 ARG+ 74 6.01 +/- 0.81 9.513% * 5.5785% (0.22 1.0 4.62 8.22) = 0.636% kept QG2 THR 10 - HB2 ARG+ 74 13.94 +/- 1.44 0.712% * 0.1012% (0.93 1.0 0.02 0.02) = 0.001% HG LEU 57 - HB2 ARG+ 74 12.95 +/- 1.42 0.790% * 0.0906% (0.83 1.0 0.02 0.02) = 0.001% QD1 LEU 37 - HB2 ARG+ 74 18.76 +/- 1.90 0.266% * 0.0745% (0.68 1.0 0.02 0.02) = 0.000% QG1 VAL 39 - HB2 ARG+ 74 17.45 +/- 1.76 0.326% * 0.0242% (0.22 1.0 0.02 0.02) = 0.000% QG1 VAL 97 - HB2 ARG+ 74 21.41 +/- 4.94 0.258% * 0.0242% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 4.00 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 = 6.28, residual support = 203.4: O T HB3 ARG+ 74 - HB2 ARG+ 74 1.75 +/- 0.00 99.446% * 99.9833% (0.92 10.0 10.00 6.28 203.38) = 100.000% kept QD2 LEU 31 - HB2 ARG+ 74 10.64 +/- 2.12 0.554% * 0.0167% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.598, support = 5.96, residual support = 199.4: O T HG3 ARG+ 74 - HB3 ARG+ 74 2.62 +/- 0.31 86.109% * 85.4064% (0.60 10.0 10.00 6.00 203.38) = 97.984% kept QG1 VAL 73 - HB3 ARG+ 74 5.63 +/- 0.86 11.213% * 13.4105% (0.44 1.0 1.00 4.25 8.22) = 2.003% kept T HG LEU 57 - HB3 ARG+ 74 12.49 +/- 1.38 0.991% * 0.7972% (0.56 1.0 10.00 0.02 0.02) = 0.011% QG2 THR 10 - HB3 ARG+ 74 14.01 +/- 1.68 0.729% * 0.1297% (0.91 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 37 - HB3 ARG+ 74 18.86 +/- 1.96 0.276% * 0.1300% (0.92 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HB3 ARG+ 74 17.64 +/- 1.70 0.361% * 0.0631% (0.44 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HB3 ARG+ 74 21.36 +/- 4.79 0.321% * 0.0631% (0.44 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.90 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 = 203.4: O T HG2 ARG+ 74 - HB3 ARG+ 74 2.71 +/- 0.20 90.113% * 99.5555% (0.79 10.0 10.00 6.00 203.38) = 99.995% kept HB3 LEU 68 - HB3 ARG+ 74 7.94 +/- 0.74 4.084% * 0.0467% (0.37 1.0 1.00 0.02 0.02) = 0.002% HG3 ARG+ 78 - HB3 ARG+ 74 10.46 +/- 0.97 1.731% * 0.0467% (0.37 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HB3 ARG+ 74 14.01 +/- 1.68 0.771% * 0.1010% (0.81 1.0 1.00 0.02 0.02) = 0.001% HB3 LEU 57 - HB3 ARG+ 74 12.99 +/- 1.20 0.908% * 0.0704% (0.56 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 2 - HB3 ARG+ 74 12.61 +/- 0.68 0.990% * 0.0310% (0.25 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HB3 ARG+ 74 39.47 +/-12.76 0.180% * 0.0950% (0.76 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 14 - HB3 ARG+ 74 16.96 +/- 1.43 0.444% * 0.0346% (0.28 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB3 ARG+ 74 13.76 +/- 1.11 0.778% * 0.0192% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.73 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 = 6.28, residual support = 203.4: O T HB2 ARG+ 74 - HB3 ARG+ 74 1.75 +/- 0.00 93.579% * 99.6195% (0.96 10.0 10.00 6.28 203.38) = 99.997% kept HB3 LYS+ 58 - HB3 ARG+ 74 7.57 +/- 1.35 1.711% * 0.0932% (0.90 1.0 1.00 0.02 0.02) = 0.002% HG2 LYS+ 58 - HB3 ARG+ 74 6.85 +/- 1.80 3.573% * 0.0319% (0.31 1.0 1.00 0.02 0.02) = 0.001% QB ALA 65 - HB3 ARG+ 74 14.69 +/- 1.46 0.192% * 0.0862% (0.83 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB3 ARG+ 74 12.81 +/- 1.68 0.280% * 0.0463% (0.44 1.0 1.00 0.02 0.02) = 0.000% HG LEU 28 - HB3 ARG+ 74 13.15 +/- 2.68 0.301% * 0.0181% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HB3 ARG+ 74 14.01 +/- 1.68 0.225% * 0.0192% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HB3 ARG+ 74 62.68 +/-16.88 0.058% * 0.0626% (0.60 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HB3 ARG+ 74 18.85 +/- 1.41 0.081% * 0.0230% (0.22 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.16 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 = 6.83, residual support = 319.4: O T QD1 LEU 57 - HG LEU 57 2.11 +/- 0.02 84.318% * 78.8131% (0.95 10.0 10.00 6.86 323.33) = 98.766% kept QG2 VAL 73 - HG3 ARG+ 74 5.88 +/- 0.46 4.136% * 19.8222% (0.94 1.0 1.00 5.10 8.22) = 1.218% kept T QD1 LEU 57 - HG3 ARG+ 74 12.60 +/- 1.76 0.493% * 0.7899% (0.95 1.0 10.00 0.02 0.02) = 0.006% QD1 ILE 79 - HG3 ARG+ 74 8.20 +/- 1.63 2.008% * 0.0790% (0.95 1.0 1.00 0.02 0.02) = 0.002% QD1 ILE 79 - HG LEU 57 7.71 +/- 1.09 2.004% * 0.0788% (0.95 1.0 1.00 0.02 0.02) = 0.002% QG1 VAL 82 - HG LEU 57 8.63 +/- 1.80 2.794% * 0.0488% (0.59 1.0 1.00 0.02 0.02) = 0.002% QG2 VAL 73 - HG LEU 57 9.78 +/- 0.83 0.910% * 0.0776% (0.93 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HG3 ARG+ 74 11.01 +/- 0.81 0.627% * 0.0790% (0.95 1.0 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HG LEU 57 9.20 +/- 1.73 1.378% * 0.0279% (0.34 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HG LEU 57 17.82 +/- 0.97 0.144% * 0.0788% (0.95 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HG3 ARG+ 74 17.17 +/- 1.92 0.181% * 0.0489% (0.59 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 15.23 +/- 1.77 0.276% * 0.0279% (0.34 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 35 - HG LEU 57 13.57 +/- 1.94 0.380% * 0.0141% (0.17 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 35 - HG3 ARG+ 74 14.70 +/- 2.68 0.350% * 0.0141% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 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 = 203.4: O T HB3 ARG+ 74 - HG3 ARG+ 74 2.62 +/- 0.31 98.859% * 99.0121% (0.97 10.0 10.00 6.00 203.38) = 99.988% kept T HB3 ARG+ 74 - HG LEU 57 12.49 +/- 1.38 1.141% * 0.9879% (0.97 1.0 10.00 0.02 0.02) = 0.012% Distance limit 3.76 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 = 7.26, residual support = 323.3: O T QD2 LEU 57 - HG LEU 57 2.11 +/- 0.01 98.886% * 99.0077% (0.97 10.0 10.00 7.27 323.33) = 99.989% kept T QD2 LEU 57 - HG3 ARG+ 74 10.50 +/- 1.65 1.114% * 0.9923% (0.97 1.0 10.00 0.02 0.02) = 0.011% Distance limit 3.54 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 = 0.414, support = 5.59, residual support = 203.4: O T HB2 ARG+ 74 - HD2 ARG+ 74 3.22 +/- 0.61 77.172% * 99.6195% (0.41 10.0 10.00 5.59 203.38) = 99.985% kept HB3 LYS+ 58 - HD2 ARG+ 74 9.67 +/- 1.75 5.292% * 0.0932% (0.39 1.0 1.00 0.02 0.02) = 0.006% HG2 LYS+ 58 - HD2 ARG+ 74 8.77 +/- 1.93 11.179% * 0.0319% (0.13 1.0 1.00 0.02 0.02) = 0.005% HG3 LYS+ 66 - HD2 ARG+ 74 13.31 +/- 2.87 2.236% * 0.0463% (0.19 1.0 1.00 0.02 0.02) = 0.001% QB ALA 65 - HD2 ARG+ 74 15.18 +/- 1.79 1.175% * 0.0862% (0.36 1.0 1.00 0.02 0.02) = 0.001% HG LEU 28 - HD2 ARG+ 74 14.64 +/- 2.88 1.439% * 0.0181% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HD2 ARG+ 74 63.27 +/-17.75 0.317% * 0.0626% (0.26 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HD2 ARG+ 74 15.97 +/- 1.57 0.812% * 0.0192% (0.08 1.0 1.00 0.02 0.02) = 0.000% QB ALA 13 - HD2 ARG+ 74 20.69 +/- 1.41 0.379% * 0.0230% (0.10 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.922, support = 6.2, residual support = 228.1: O T HG2 ARG+ 74 - HG3 ARG+ 74 1.75 +/- 0.00 73.779% * 53.2654% (0.95 10.0 10.00 6.00 203.38) = 79.407% kept O T HB3 LEU 57 - HG LEU 57 2.69 +/- 0.29 22.497% * 45.2890% (0.81 10.0 10.00 6.96 323.33) = 20.587% kept T HG2 ARG+ 74 - HG LEU 57 13.74 +/- 1.91 0.190% * 0.5315% (0.95 1.0 10.00 0.02 0.02) = 0.002% T HB3 LEU 57 - HG3 ARG+ 74 13.93 +/- 1.79 0.175% * 0.4539% (0.81 1.0 10.00 0.02 0.02) = 0.002% QG2 THR 10 - HG LEU 57 9.20 +/- 1.73 0.702% * 0.0431% (0.77 1.0 1.00 0.02 0.02) = 0.001% T HG13 ILE 48 - HG LEU 57 10.77 +/- 0.69 0.330% * 0.0837% (0.15 1.0 10.00 0.02 0.02) = 0.001% T HG13 ILE 48 - HG3 ARG+ 74 14.39 +/- 2.56 0.195% * 0.0838% (0.15 1.0 10.00 0.02 0.02) = 0.000% HB3 LEU 68 - HG3 ARG+ 74 8.67 +/- 0.99 0.717% * 0.0095% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG3 ARG+ 74 15.23 +/- 1.77 0.139% * 0.0432% (0.77 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG LEU 57 10.59 +/- 1.48 0.425% * 0.0095% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG3 ARG+ 74 39.81 +/-13.54 0.060% * 0.0524% (0.94 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 111 - HG LEU 57 37.15 +/-10.82 0.055% * 0.0523% (0.93 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG3 ARG+ 74 59.82 +/-17.72 0.158% * 0.0168% (0.30 1.0 1.00 0.02 0.02) = 0.000% HG3 ARG+ 78 - HG3 ARG+ 74 11.99 +/- 0.98 0.246% * 0.0095% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LEU 68 - HG LEU 57 13.82 +/- 1.65 0.177% * 0.0095% (0.17 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HG LEU 57 17.39 +/- 2.02 0.093% * 0.0151% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 42 - HG3 ARG+ 74 21.93 +/- 2.57 0.046% * 0.0151% (0.27 1.0 1.00 0.02 0.02) = 0.000% QG LYS+ 118 - HG LEU 57 57.11 +/-14.16 0.015% * 0.0167% (0.30 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.94 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 = 0.585, support = 5.98, residual support = 201.2: O T HG3 ARG+ 74 - HG2 ARG+ 74 1.75 +/- 0.00 79.120% * 82.4470% (0.59 10.0 10.00 6.00 203.38) = 98.871% kept QG2 THR 10 - HG13 ILE 48 6.86 +/- 1.61 10.523% * 3.9856% (0.15 1.0 1.00 3.69 9.79) = 0.636% kept QG1 VAL 73 - HG2 ARG+ 74 6.42 +/- 1.11 2.664% * 12.0971% (0.44 1.0 1.00 3.97 8.22) = 0.488% kept T HG LEU 57 - HG2 ARG+ 74 13.74 +/- 1.91 0.203% * 0.7696% (0.55 1.0 10.00 0.02 0.02) = 0.002% QG1 VAL 73 - HG13 ILE 48 6.25 +/- 2.54 4.907% * 0.0105% (0.08 1.0 1.00 0.02 0.02) = 0.001% T HG LEU 57 - HG13 ILE 48 10.77 +/- 0.69 0.353% * 0.1328% (0.09 1.0 10.00 0.02 0.02) = 0.001% T HG3 ARG+ 74 - HG13 ILE 48 14.39 +/- 2.56 0.207% * 0.1422% (0.10 1.0 10.00 0.02 0.02) = 0.000% QD1 LEU 37 - HG13 ILE 48 11.28 +/- 2.17 0.859% * 0.0216% (0.15 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 74 15.32 +/- 1.55 0.135% * 0.1252% (0.89 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 37 - HG2 ARG+ 74 19.65 +/- 2.16 0.065% * 0.1255% (0.90 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HG13 ILE 48 10.00 +/- 2.12 0.601% * 0.0105% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HG2 ARG+ 74 22.05 +/- 5.18 0.070% * 0.0609% (0.44 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 39 - HG2 ARG+ 74 18.77 +/- 1.55 0.069% * 0.0609% (0.44 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 97 - HG13 ILE 48 14.65 +/- 3.27 0.226% * 0.0105% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.01 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 = 203.4: O T HB3 ARG+ 74 - HG2 ARG+ 74 2.71 +/- 0.20 59.990% * 99.9246% (0.67 10.0 10.00 6.00 203.38) = 99.994% kept QD2 LEU 31 - HG13 ILE 48 3.95 +/- 2.02 38.388% * 0.0086% (0.06 1.0 1.00 0.02 0.55) = 0.005% QD2 LEU 31 - HG2 ARG+ 74 11.47 +/- 2.36 1.001% * 0.0496% (0.33 1.0 1.00 0.02 0.02) = 0.001% HB3 ARG+ 74 - HG13 ILE 48 13.24 +/- 2.28 0.621% * 0.0172% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 12.80 +/- 2.18 100.000% *100.0000% (0.43 0.02 0.02) = 100.000% kept Distance limit 3.94 A violated in 20 structures by 8.86 A, eliminated. Peak unassigned. Peak 2497 (6.44, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.728, support = 5.72, residual support = 31.2: T QE TYR 5 - HA ARG+ 74 2.99 +/- 0.46 100.000% *100.0000% (0.73 10.00 5.72 31.21) = 100.000% kept Distance limit 4.24 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 = 6.27, residual support = 31.2: T QD TYR 5 - HA ARG+ 74 3.42 +/- 0.53 96.414% * 99.5758% (0.31 10.00 6.27 31.21) = 99.984% kept T QD PHE 51 - HA ARG+ 74 10.91 +/- 0.69 3.586% * 0.4242% (0.13 10.00 0.02 0.02) = 0.016% Distance limit 4.61 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 = 0.485, support = 7.32, residual support = 90.9: O HN ASP- 75 - HA ARG+ 74 2.90 +/- 0.33 85.683% * 86.6844% (0.49 10.0 7.38 91.76) = 97.908% kept HN TYR 77 - HA ARG+ 74 5.64 +/- 0.50 12.027% * 13.1848% (0.34 1.0 4.39 49.38) = 2.090% kept HE21 GLN 56 - HA ARG+ 74 14.77 +/- 2.70 1.246% * 0.1073% (0.60 1.0 0.02 0.02) = 0.002% HN LYS+ 21 - HA ARG+ 74 12.83 +/- 0.97 1.045% * 0.0235% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.02 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 12.86 +/- 2.53 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 4.59 A violated in 20 structures by 8.27 A, eliminated. Peak unassigned. Peak 2501 (7.60, 1.40, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.969, support = 7.64, residual support = 85.6: HN ASP- 75 - HB2 ARG+ 74 2.51 +/- 0.53 73.410% * 67.1460% (0.98 8.19 91.76) = 85.548% kept HN TYR 77 - HB2 ARG+ 74 4.05 +/- 0.40 25.504% * 32.6441% (0.89 4.40 49.38) = 14.449% kept HE21 GLN 56 - HB2 ARG+ 74 13.06 +/- 2.28 0.964% * 0.1639% (0.98 0.02 0.02) = 0.003% HD21 ASN 88 - HB2 ARG+ 74 24.02 +/- 2.23 0.121% * 0.0460% (0.28 0.02 0.02) = 0.000% Distance limit 3.77 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 = 5.79, residual support = 49.4: T QE TYR 77 - HB2 ARG+ 74 3.23 +/- 0.75 100.000% *100.0000% (0.56 10.00 5.79 49.38) = 100.000% kept Distance limit 4.71 A violated in 0 structures by 0.03 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 12.40 +/- 2.20 100.000% *100.0000% (0.56 0.02 0.02) = 100.000% kept Distance limit 4.23 A violated in 20 structures by 8.17 A, eliminated. Peak unassigned. Peak 2504 (6.83, 0.37, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 6.6, residual support = 49.4: T QE TYR 77 - HB3 ARG+ 74 3.03 +/- 0.54 100.000% *100.0000% (0.79 10.00 6.60 49.38) = 100.000% kept Distance limit 4.43 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 = 3.13, residual support = 49.3: QD TYR 77 - HB3 ARG+ 74 3.01 +/- 0.59 93.222% * 94.7510% (0.72 3.13 49.38) = 99.827% kept QD TYR 22 - HB3 ARG+ 74 9.51 +/- 1.01 3.375% * 4.3374% (0.86 0.12 0.02) = 0.165% kept HN GLY 59 - HB3 ARG+ 74 10.24 +/- 1.36 3.159% * 0.1648% (0.20 0.02 0.02) = 0.006% HD22 ASN 88 - HB3 ARG+ 74 23.43 +/- 2.50 0.244% * 0.7468% (0.89 0.02 0.02) = 0.002% Distance limit 4.71 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 = 0.832, support = 6.76, residual support = 85.2: HN ASP- 75 - HB3 ARG+ 74 3.17 +/- 0.82 70.088% * 66.4330% (0.86 7.17 91.76) = 84.625% kept HN TYR 77 - HB3 ARG+ 74 4.83 +/- 0.59 25.329% * 33.3608% (0.68 4.55 49.38) = 15.358% kept HE21 GLN 56 - HB3 ARG+ 74 12.68 +/- 2.61 4.583% * 0.2062% (0.96 0.02 0.02) = 0.017% Distance limit 3.89 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 = 4.64, residual support = 49.4: QE TYR 77 - HG2 ARG+ 74 4.28 +/- 0.82 87.483% * 99.9257% (0.78 4.64 49.38) = 99.989% kept QE TYR 77 - HG13 ILE 48 11.73 +/- 2.00 12.517% * 0.0743% (0.13 0.02 0.02) = 0.011% Distance limit 4.98 A violated in 0 structures by 0.06 A, kept. Peak 2509 (7.60, 1.16, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.94, support = 6.82, residual support = 87.3: HN ASP- 75 - HG2 ARG+ 74 3.57 +/- 0.82 69.222% * 63.7231% (0.94 7.17 91.76) = 89.426% kept HN TYR 77 - HG2 ARG+ 74 6.37 +/- 0.67 14.496% * 35.8793% (0.97 3.90 49.38) = 10.544% kept HE21 GLN 56 - HG2 ARG+ 74 13.62 +/- 2.96 7.632% * 0.1598% (0.84 0.02 0.02) = 0.025% HN TYR 77 - HG13 ILE 48 12.62 +/- 1.82 2.235% * 0.0317% (0.17 0.02 0.02) = 0.001% HN ASP- 75 - HG13 ILE 48 14.08 +/- 2.13 1.636% * 0.0307% (0.16 0.02 0.02) = 0.001% HD21 ASN 88 - HG13 ILE 48 14.15 +/- 2.09 2.116% * 0.0155% (0.08 0.02 0.02) = 0.001% HE21 GLN 56 - HG13 ILE 48 17.25 +/- 1.75 0.800% * 0.0276% (0.15 0.02 0.02) = 0.000% HD21 ASN 88 - HG2 ARG+ 74 25.53 +/- 2.32 0.238% * 0.0897% (0.47 0.02 0.02) = 0.000% HN PHE 16 - HG2 ARG+ 74 21.49 +/- 1.39 0.397% * 0.0365% (0.19 0.02 0.02) = 0.000% HN PHE 16 - HG13 ILE 48 15.22 +/- 1.41 1.226% * 0.0063% (0.03 0.02 0.02) = 0.000% Distance limit 4.63 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 = 0.924, support = 10.0, residual support = 186.4: HA LYS+ 58 - HG LEU 57 4.93 +/- 0.72 40.935% * 88.9096% (0.96 10.19 191.22) = 95.626% kept HA GLN 56 - HG LEU 57 6.73 +/- 0.25 16.956% * 9.5315% (0.15 7.02 83.42) = 4.246% kept HA LYS+ 58 - HG3 ARG+ 74 10.05 +/- 1.87 8.298% * 0.1749% (0.96 0.02 0.02) = 0.038% HA ASP- 70 - HG3 ARG+ 74 9.54 +/- 1.81 10.148% * 0.1070% (0.59 0.02 0.02) = 0.029% HA VAL 4 - HG3 ARG+ 74 10.58 +/- 0.95 4.629% * 0.1582% (0.87 0.02 0.02) = 0.019% HB2 SER 67 - HG3 ARG+ 74 11.42 +/- 1.19 3.909% * 0.0859% (0.47 0.02 0.02) = 0.009% HA ASP- 70 - HG LEU 57 13.37 +/- 2.09 2.517% * 0.1068% (0.59 0.02 0.02) = 0.007% HA ARG+ 110 - HG LEU 57 42.04 +/-12.78 1.083% * 0.1625% (0.89 0.02 0.02) = 0.005% HA VAL 4 - HG LEU 57 18.42 +/- 1.21 0.919% * 0.1579% (0.87 0.02 0.02) = 0.004% HB2 SER 67 - HG LEU 57 16.24 +/- 2.40 1.490% * 0.0857% (0.47 0.02 0.02) = 0.003% HA ALA 65 - HG LEU 57 16.33 +/- 2.85 2.696% * 0.0439% (0.24 0.02 0.02) = 0.003% HA ASP- 30 - HG LEU 57 18.15 +/- 1.39 0.962% * 0.1209% (0.67 0.02 0.02) = 0.003% HA ASP- 30 - HG3 ARG+ 74 19.06 +/- 1.25 0.787% * 0.1212% (0.67 0.02 0.02) = 0.003% HA GLN 56 - HG3 ARG+ 74 13.02 +/- 1.83 3.098% * 0.0272% (0.15 0.02 0.02) = 0.002% HA ARG+ 110 - HG3 ARG+ 74 45.18 +/-15.88 0.491% * 0.1629% (0.90 0.02 0.02) = 0.002% HA ALA 65 - HG3 ARG+ 74 17.25 +/- 1.47 1.082% * 0.0440% (0.24 0.02 0.02) = 0.001% Distance limit 4.72 A violated in 0 structures by 0.27 A, kept. Peak 2511 (4.92, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.33, support = 1.22, residual support = 9.19: HA GLU- 60 - HG LEU 57 5.36 +/- 0.49 85.949% * 84.0299% (0.33 1.25 9.48) = 96.987% kept HA GLU- 60 - HG3 ARG+ 74 13.28 +/- 3.00 14.051% * 15.9701% (0.33 0.24 0.02) = 3.013% kept Distance limit 4.75 A violated in 1 structures by 0.62 A, kept. Peak 2512 (6.89, 0.95, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 10.2, residual support = 150.0: HN GLY 59 - HG LEU 57 2.97 +/- 0.70 84.675% * 81.7699% (0.78 10.30 151.68) = 97.542% kept HE22 GLN 56 - HG LEU 57 8.76 +/- 2.00 9.648% * 18.0032% (0.33 5.32 83.42) = 2.447% kept HN GLY 59 - HG3 ARG+ 74 11.05 +/- 2.14 3.994% * 0.1591% (0.78 0.02 0.02) = 0.009% HE22 GLN 56 - HG3 ARG+ 74 14.37 +/- 3.00 1.684% * 0.0678% (0.33 0.02 0.02) = 0.002% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 2513 (7.60, 0.95, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.928, support = 6.59, residual support = 87.3: HN ASP- 75 - HG3 ARG+ 74 3.91 +/- 0.76 60.217% * 48.2762% (0.94 7.17 91.76) = 80.544% kept HE21 GLN 56 - HG LEU 57 8.20 +/- 1.73 12.521% * 31.8501% (0.84 5.27 83.42) = 11.049% kept HN TYR 77 - HG3 ARG+ 74 6.38 +/- 0.68 15.668% * 19.2883% (0.97 2.77 49.38) = 8.373% kept HE21 GLN 56 - HG3 ARG+ 74 13.09 +/- 2.86 5.130% * 0.1211% (0.84 0.02 0.02) = 0.017% HN TYR 77 - HG LEU 57 13.15 +/- 0.64 1.906% * 0.1390% (0.97 0.02 0.02) = 0.007% HN ASP- 75 - HG LEU 57 14.84 +/- 1.07 1.409% * 0.1344% (0.93 0.02 0.02) = 0.005% HD21 ASN 88 - HG LEU 57 15.91 +/- 2.60 1.365% * 0.0678% (0.47 0.02 0.02) = 0.003% HN PHE 16 - HG LEU 57 16.43 +/- 1.87 1.069% * 0.0276% (0.19 0.02 0.02) = 0.001% HD21 ASN 88 - HG3 ARG+ 74 25.41 +/- 2.47 0.276% * 0.0679% (0.47 0.02 0.02) = 0.001% HN PHE 16 - HG3 ARG+ 74 21.41 +/- 1.50 0.439% * 0.0276% (0.19 0.02 0.02) = 0.000% Distance limit 4.86 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 13.94 +/- 1.80 100.000% *100.0000% (0.11 0.02 0.02) = 100.000% kept Distance limit 4.28 A violated in 20 structures by 9.67 A, eliminated. Peak unassigned. Peak 2515 (6.45, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 2.92, residual support = 31.2: QE TYR 5 - HD2 ARG+ 74 4.15 +/- 0.58 100.000% *100.0000% (0.37 2.92 31.21) = 100.000% kept Distance limit 4.83 A violated in 0 structures by 0.04 A, kept. Peak 2516 (7.60, 3.32, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.422, support = 6.74, residual support = 88.1: HN ASP- 75 - HD2 ARG+ 74 3.47 +/- 0.97 82.193% * 65.3515% (0.43 6.99 91.76) = 91.437% kept HN TYR 77 - HD2 ARG+ 74 6.70 +/- 0.71 14.603% * 34.4090% (0.39 4.07 49.38) = 8.554% kept HE21 GLN 56 - HD2 ARG+ 74 14.49 +/- 2.91 2.836% * 0.1870% (0.43 0.02 0.02) = 0.009% HD21 ASN 88 - HD2 ARG+ 74 26.24 +/- 2.61 0.368% * 0.0525% (0.12 0.02 0.02) = 0.000% Distance limit 4.76 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 = 0.424, support = 6.95, residual support = 89.7: HN ASP- 75 - HD3 ARG+ 74 3.39 +/- 0.71 85.048% * 75.1815% (0.43 7.17 91.76) = 95.244% kept HN TYR 77 - HD3 ARG+ 74 6.68 +/- 0.77 12.990% * 24.5499% (0.39 2.59 49.38) = 4.750% kept HE21 GLN 56 - HD3 ARG+ 74 14.61 +/- 2.68 1.700% * 0.2098% (0.43 0.02 0.02) = 0.005% HD21 ASN 88 - HD3 ARG+ 74 26.26 +/- 2.48 0.262% * 0.0588% (0.12 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.907, support = 8.33, residual support = 312.6: HN LEU 57 - HG LEU 57 4.39 +/- 0.17 65.316% * 85.0727% (0.92 8.56 323.33) = 96.676% kept HN LEU 61 - HG LEU 57 7.27 +/- 0.50 15.494% * 11.7311% (0.67 1.63 0.30) = 3.162% kept HN LEU 61 - HG3 ARG+ 74 14.63 +/- 3.22 3.438% * 1.5890% (0.67 0.22 0.02) = 0.095% HN LEU 57 - HG3 ARG+ 74 13.30 +/- 1.84 2.972% * 0.8403% (0.92 0.08 0.02) = 0.043% HN VAL 82 - HG LEU 57 10.12 +/- 1.34 7.739% * 0.0789% (0.36 0.02 0.02) = 0.011% HN GLU- 19 - HG3 ARG+ 74 17.02 +/- 1.50 1.243% * 0.1686% (0.78 0.02 0.02) = 0.004% HN MET 1 - HG3 ARG+ 74 16.48 +/- 1.77 1.373% * 0.1362% (0.63 0.02 0.02) = 0.003% HN GLU- 19 - HG LEU 57 17.91 +/- 1.58 1.084% * 0.1682% (0.78 0.02 0.02) = 0.003% HN VAL 82 - HG3 ARG+ 74 18.66 +/- 1.76 0.946% * 0.0790% (0.36 0.02 0.02) = 0.001% HN MET 1 - HG LEU 57 24.59 +/- 1.85 0.395% * 0.1359% (0.63 0.02 0.02) = 0.001% Distance limit 4.86 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 = 11.3, residual support = 191.2: HN LYS+ 58 - HG LEU 57 3.63 +/- 0.51 87.554% * 99.4180% (0.70 11.29 191.22) = 99.973% kept HN LYS+ 58 - HG3 ARG+ 74 10.07 +/- 1.80 7.866% * 0.1765% (0.70 0.02 0.02) = 0.016% HN THR 10 - HG LEU 57 12.35 +/- 1.72 3.417% * 0.2026% (0.81 0.02 0.02) = 0.008% HN THR 10 - HG3 ARG+ 74 16.80 +/- 1.62 1.163% * 0.2030% (0.81 0.02 0.02) = 0.003% Distance limit 4.72 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 = 2.96, residual support = 42.2: O T HA ASP- 75 - HB2 ASP- 75 2.69 +/- 0.23 94.341% * 99.5237% (0.77 10.0 10.00 2.96 42.21) = 99.996% kept HA LYS+ 69 - HB2 ASP- 75 9.68 +/- 1.95 3.215% * 0.0657% (0.51 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 55 - HB2 ASP- 75 14.22 +/- 1.53 0.865% * 0.0995% (0.77 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 66 - HB2 ASP- 75 17.60 +/- 1.17 0.366% * 0.0575% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA SER 95 - HB2 ASP- 75 26.72 +/- 6.08 0.156% * 0.1006% (0.78 1.0 1.00 0.02 0.02) = 0.000% HA ASN 29 - HB2 ASP- 75 19.79 +/- 1.75 0.268% * 0.0494% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - HB2 ASP- 75 21.45 +/- 0.79 0.194% * 0.0657% (0.51 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - HB2 ASP- 75 18.24 +/- 1.21 0.324% * 0.0201% (0.15 1.0 1.00 0.02 0.02) = 0.000% HA ALA 65 - HB2 ASP- 75 19.53 +/- 1.43 0.271% * 0.0178% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.40 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 = 3.74, residual support = 42.2: O T HA ASP- 75 - HB3 ASP- 75 2.82 +/- 0.29 93.093% * 98.0929% (0.77 10.0 10.00 3.74 42.21) = 99.986% kept T HA ASP- 55 - HB3 ASP- 75 14.01 +/- 1.24 0.840% * 0.8359% (0.65 1.0 10.00 0.02 0.02) = 0.008% HA LYS+ 69 - HB3 ASP- 75 9.11 +/- 1.49 3.426% * 0.0868% (0.68 1.0 1.00 0.02 0.02) = 0.003% T HA ASN 29 - HB3 ASP- 75 19.69 +/- 1.61 0.290% * 0.7267% (0.57 1.0 10.00 0.02 0.02) = 0.002% HA LYS+ 66 - HB3 ASP- 75 17.16 +/- 0.82 0.440% * 0.0801% (0.63 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 67 - HB3 ASP- 75 12.48 +/- 1.21 1.196% * 0.0154% (0.12 1.0 1.00 0.02 0.02) = 0.000% HA SER 95 - HB3 ASP- 75 27.02 +/- 6.11 0.172% * 0.0868% (0.68 1.0 1.00 0.02 0.02) = 0.000% HA ALA 65 - HB3 ASP- 75 19.19 +/- 1.31 0.326% * 0.0341% (0.27 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - HB3 ASP- 75 21.65 +/- 0.75 0.217% * 0.0411% (0.32 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.899, support = 3.67, residual support = 42.4: O T HB3 ASP- 75 - HA ASP- 75 2.82 +/- 0.29 58.977% * 78.5511% (0.90 10.0 10.00 3.74 42.21) = 92.105% kept HB3 TYR 5 - HA ASP- 75 3.89 +/- 0.43 26.267% * 10.2162% (0.93 1.0 1.00 2.54 59.41) = 5.335% kept HB3 ASP- 6 - HA ASP- 75 5.23 +/- 0.77 12.298% * 10.4470% (0.67 1.0 1.00 3.57 13.25) = 2.554% kept T QB ASN 29 - HA ASP- 75 16.84 +/- 1.33 0.303% * 0.5161% (0.59 1.0 10.00 0.02 0.02) = 0.003% HB3 HIS 80 - HA ASP- 75 13.78 +/- 0.66 0.522% * 0.0849% (0.98 1.0 1.00 0.02 0.02) = 0.001% QE LYS+ 99 - HA ASP- 75 23.99 +/- 7.41 0.778% * 0.0550% (0.63 1.0 1.00 0.02 0.02) = 0.001% QG MET 18 - HA ASP- 75 13.06 +/- 1.46 0.724% * 0.0448% (0.52 1.0 1.00 0.02 0.02) = 0.001% HB3 ASP- 93 - HA ASP- 75 24.93 +/- 5.16 0.131% * 0.0849% (0.98 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.93 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 = 2.96, residual support = 42.2: O T HB2 ASP- 75 - HA ASP- 75 2.69 +/- 0.23 98.368% * 99.8324% (0.82 10.0 10.00 2.96 42.21) = 99.999% kept QB ASP- 105 - HA ASP- 75 30.17 +/- 9.83 1.173% * 0.0266% (0.22 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ASP- 75 22.87 +/- 1.60 0.173% * 0.0725% (0.59 1.0 1.00 0.02 0.02) = 0.000% QB ASP- 112 - HA ASP- 75 44.58 +/-13.96 0.101% * 0.0449% (0.37 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 93 - HA ASP- 75 24.83 +/- 5.15 0.186% * 0.0237% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.11 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 = 0.722, support = 4.93, residual support = 59.4: QD TYR 5 - HB2 ASP- 75 3.13 +/- 0.83 98.034% * 99.7164% (0.72 4.93 59.41) = 99.994% kept QD PHE 51 - HB2 ASP- 75 12.93 +/- 0.73 1.966% * 0.2836% (0.51 0.02 0.02) = 0.006% Distance limit 4.19 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 = 0.648, support = 5.24, residual support = 41.0: O HN ASP- 75 - HB2 ASP- 75 3.25 +/- 0.41 77.435% * 88.0397% (0.65 10.0 5.31 42.21) = 96.321% kept HN TYR 77 - HB2 ASP- 75 5.19 +/- 0.30 21.952% * 11.8606% (0.51 1.0 3.48 9.73) = 3.679% kept HE21 GLN 56 - HB2 ASP- 75 17.70 +/- 2.23 0.613% * 0.0997% (0.74 1.0 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 0 structures by 0.07 A, kept. Peak 2526 (9.23, 2.67, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.53, support = 4.47, residual support = 20.7: HN GLY 76 - HB2 ASP- 75 3.83 +/- 0.36 54.016% * 57.3013% (0.51 5.13 25.33) = 61.954% kept HN ASP- 6 - HB2 ASP- 75 4.11 +/- 0.61 44.841% * 42.3803% (0.57 3.38 13.25) = 38.039% kept HN HIS 80 - HB2 ASP- 75 14.03 +/- 0.54 1.143% * 0.3185% (0.72 0.02 0.02) = 0.007% Distance limit 3.78 A violated in 0 structures by 0.04 A, kept. Peak 2527 (6.71, 2.60, 42.84 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 7.29, residual support = 59.4: T QD TYR 5 - HB3 ASP- 75 2.88 +/- 0.59 98.642% * 99.1092% (0.78 10.00 7.29 59.41) = 99.988% kept T QD PHE 51 - HB3 ASP- 75 12.86 +/- 0.65 1.358% * 0.8908% (0.70 10.00 0.02 0.02) = 0.012% Distance limit 4.56 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 = 0.764, support = 6.45, residual support = 40.9: O HN ASP- 75 - HB3 ASP- 75 2.76 +/- 0.52 84.446% * 80.2879% (0.77 10.0 6.49 42.21) = 95.857% kept HN TYR 77 - HB3 ASP- 75 5.32 +/- 0.22 14.942% * 19.6100% (0.68 1.0 5.52 9.73) = 4.143% kept HE21 GLN 56 - HB3 ASP- 75 17.36 +/- 2.16 0.486% * 0.0817% (0.78 1.0 0.02 0.02) = 0.001% HD21 ASN 88 - HB3 ASP- 75 26.54 +/- 1.81 0.127% * 0.0204% (0.20 1.0 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.698, support = 5.07, residual support = 20.0: HN GLY 76 - HB3 ASP- 75 4.23 +/- 0.39 53.729% * 51.2972% (0.68 5.34 25.33) = 55.953% kept HN ASP- 6 - HB3 ASP- 75 4.56 +/- 0.72 44.746% * 48.4812% (0.72 4.74 13.25) = 44.040% kept HN HIS 80 - HB3 ASP- 75 14.08 +/- 0.58 1.525% * 0.2216% (0.78 0.02 0.02) = 0.007% Distance limit 3.76 A violated in 0 structures by 0.24 A, kept. Peak 2530 (5.41, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 4.93, residual support = 59.4: HA TYR 5 - HA ASP- 75 2.87 +/- 0.47 92.292% * 99.7958% (0.95 4.93 59.41) = 99.983% kept HA LYS+ 21 - HA ASP- 75 7.09 +/- 0.32 7.708% * 0.2042% (0.48 0.02 0.02) = 0.017% Distance limit 4.06 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 = 6.99, residual support = 59.4: T QD TYR 5 - HA ASP- 75 2.67 +/- 0.61 97.729% * 99.9300% (0.90 10.00 6.99 59.41) = 99.998% kept QD PHE 51 - HA ASP- 75 11.17 +/- 0.75 2.271% * 0.0700% (0.63 1.00 0.02 0.02) = 0.002% Distance limit 4.22 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 = 0.961, support = 5.5, residual support = 39.1: O HN ASP- 75 - HA ASP- 75 2.84 +/- 0.11 62.098% * 84.9300% (0.96 10.0 5.71 42.21) = 90.485% kept HN TYR 77 - HA ASP- 75 3.38 +/- 0.13 37.125% * 14.9383% (0.97 1.0 3.48 9.73) = 9.515% kept HE21 GLN 56 - HA ASP- 75 16.44 +/- 2.10 0.425% * 0.0777% (0.88 1.0 0.02 0.02) = 0.001% HD21 ASN 88 - HA ASP- 75 23.96 +/- 1.76 0.109% * 0.0388% (0.44 1.0 0.02 0.02) = 0.000% HN PHE 16 - HA ASP- 75 18.37 +/- 1.45 0.244% * 0.0152% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.95, support = 0.02, residual support = 0.02: HN SER 67 - HA ASP- 75 13.96 +/- 0.79 53.533% * 51.1665% (0.97 0.02 0.02) = 54.692% kept HN ALA 81 - HA ASP- 75 14.68 +/- 0.81 46.467% * 48.8335% (0.93 0.02 0.02) = 45.308% kept Distance limit 3.54 A violated in 20 structures by 9.09 A, eliminated. Peak unassigned. Peak 2534 (9.25, 4.33, 56.75 ppm): 3 chemical-shift based assignments, quality = 0.977, support = 5.5, residual support = 23.6: O HN GLY 76 - HA ASP- 75 2.29 +/- 0.03 64.556% * 76.9366% (0.98 10.0 5.43 25.33) = 86.078% kept HN ASP- 6 - HA ASP- 75 2.90 +/- 0.39 34.932% * 22.9942% (0.98 1.0 5.98 13.25) = 13.921% kept HN HIS 80 - HA ASP- 75 11.65 +/- 0.56 0.512% * 0.0692% (0.88 1.0 0.02 0.02) = 0.001% Distance limit 2.85 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 = 0.934, support = 4.15, residual support = 34.5: O HN TYR 77 - HA1 GLY 76 3.36 +/- 0.12 77.068% * 86.9419% (0.94 10.0 4.18 34.88) = 96.080% kept HN ASP- 75 - HA1 GLY 76 5.25 +/- 0.32 21.191% * 12.8974% (0.80 1.0 3.50 25.33) = 3.919% kept HE21 GLN 56 - HA1 GLY 76 15.57 +/- 1.69 0.875% * 0.0595% (0.64 1.0 0.02 0.02) = 0.001% HN PHE 16 - HA1 GLY 76 17.28 +/- 1.65 0.648% * 0.0345% (0.37 1.0 0.02 0.02) = 0.000% HD21 ASN 88 - HA1 GLY 76 24.41 +/- 1.93 0.218% * 0.0667% (0.72 1.0 0.02 0.02) = 0.000% Distance limit 4.11 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 = 4.08, residual support = 20.8: O HN GLY 76 - HA1 GLY 76 2.85 +/- 0.18 83.885% * 86.5733% (0.99 10.0 4.11 20.91) = 97.305% kept HN ASP- 6 - HA1 GLY 76 5.46 +/- 0.88 15.060% * 13.3489% (0.99 1.0 3.08 17.16) = 2.694% kept HN HIS 80 - HA1 GLY 76 12.38 +/- 0.34 1.055% * 0.0778% (0.89 1.0 0.02 0.02) = 0.001% Distance limit 3.47 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 = 0.979, support = 4.13, residual support = 34.4: O HN TYR 77 - HA2 GLY 76 3.33 +/- 0.11 42.399% * 84.5016% (0.98 10.0 4.18 34.88) = 96.304% kept HN ASP- 75 - HA2 GLY 76 5.86 +/- 0.39 8.027% * 14.0513% (0.97 1.0 3.36 25.33) = 3.032% kept HD21 ASN 88 - QA GLY 86 4.61 +/- 1.68 28.760% * 0.4773% (0.31 1.0 0.36 0.02) = 0.369% kept HD21 ASN 88 - QA GLY 87 5.09 +/- 1.04 17.290% * 0.6304% (0.05 1.0 2.82 2.11) = 0.293% kept HE21 GLN 56 - HA2 GLY 76 15.97 +/- 1.56 0.457% * 0.0765% (0.89 1.0 0.02 0.02) = 0.001% HN TYR 77 - QA GLY 86 22.32 +/- 0.77 0.146% * 0.0584% (0.68 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - QA GLY 86 22.21 +/- 2.27 0.155% * 0.0529% (0.62 1.0 0.02 0.02) = 0.000% HN PHE 16 - QA GLY 86 13.54 +/- 1.72 0.771% * 0.0103% (0.12 1.0 0.02 0.02) = 0.000% HN PHE 16 - HA2 GLY 76 16.26 +/- 1.80 0.427% * 0.0149% (0.17 1.0 0.02 0.02) = 0.000% HN ASP- 75 - QA GLY 86 24.78 +/- 0.95 0.106% * 0.0578% (0.67 1.0 0.02 0.02) = 0.000% HD21 ASN 88 - HA2 GLY 76 23.56 +/- 2.17 0.140% * 0.0382% (0.45 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - QA GLY 87 19.90 +/- 2.60 0.226% * 0.0089% (0.10 1.0 0.02 0.02) = 0.000% HN TYR 77 - QA GLY 87 21.40 +/- 1.81 0.167% * 0.0099% (0.12 1.0 0.02 0.02) = 0.000% HN PHE 16 - QA GLY 87 13.73 +/- 2.09 0.806% * 0.0017% (0.02 1.0 0.02 0.02) = 0.000% HN ASP- 75 - QA GLY 87 23.80 +/- 1.96 0.122% * 0.0098% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.16 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 = 0.863, support = 3.94, residual support = 20.8: O HN GLY 76 - HA2 GLY 76 2.37 +/- 0.19 83.400% * 85.3518% (0.86 10.0 3.96 20.91) = 97.161% kept HN ASP- 6 - HA2 GLY 76 4.80 +/- 0.90 14.508% * 14.3277% (0.92 1.0 3.15 17.16) = 2.837% kept HN HIS 80 - HA2 GLY 76 11.79 +/- 0.61 0.691% * 0.0984% (0.99 1.0 0.02 0.02) = 0.001% HN HIS 80 - QA GLY 86 14.34 +/- 0.75 0.410% * 0.0681% (0.69 1.0 0.02 0.02) = 0.000% HN HIS 80 - QA GLY 87 13.16 +/- 1.69 0.601% * 0.0115% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 6 - QA GLY 86 23.51 +/- 1.02 0.090% * 0.0628% (0.63 1.0 0.02 0.02) = 0.000% HN GLY 76 - QA GLY 86 23.25 +/- 0.89 0.094% * 0.0590% (0.60 1.0 0.02 0.02) = 0.000% HN GLY 76 - QA GLY 87 22.58 +/- 1.89 0.108% * 0.0100% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 6 - QA GLY 87 23.14 +/- 1.84 0.098% * 0.0106% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.956, support = 2.33, residual support = 22.7: HB3 ASP- 75 - HA1 GLY 76 5.15 +/- 0.50 38.402% * 60.1638% (0.96 2.73 25.33) = 69.368% kept HB3 ASP- 6 - HA1 GLY 76 5.69 +/- 1.23 29.604% * 33.0436% (0.97 1.48 17.16) = 29.370% kept QB MET 102 - HA1 GLY 76 26.32 +/- 9.96 5.929% * 3.0977% (0.17 0.77 0.13) = 0.551% kept HB3 TYR 5 - HA1 GLY 76 7.91 +/- 0.49 9.880% * 1.8392% (0.60 0.13 14.75) = 0.546% kept QE LYS+ 99 - HA1 GLY 76 24.77 +/- 8.42 9.092% * 0.4410% (0.96 0.02 0.02) = 0.120% kept HB3 HIS 80 - HA1 GLY 76 13.68 +/- 0.41 1.941% * 0.3817% (0.83 0.02 0.02) = 0.022% QB ASN 29 - HA1 GLY 76 19.88 +/- 1.32 0.640% * 0.4323% (0.94 0.02 0.02) = 0.008% QG MET 18 - HA1 GLY 76 12.82 +/- 1.56 2.614% * 0.0904% (0.20 0.02 0.02) = 0.007% HB3 ASP- 93 - HA1 GLY 76 25.80 +/- 5.05 0.366% * 0.3492% (0.76 0.02 0.02) = 0.004% HB3 ASP- 70 - HA1 GLY 76 17.55 +/- 1.03 0.953% * 0.0904% (0.20 0.02 0.02) = 0.003% HE3 LYS+ 32 - HA1 GLY 76 20.91 +/- 2.07 0.580% * 0.0705% (0.15 0.02 0.02) = 0.001% Distance limit 4.72 A violated in 0 structures by 0.08 A, kept. Peak 2540 (2.62, 3.92, 45.75 ppm): 30 chemical-shift based assignments, quality = 0.662, support = 1.94, residual support = 19.2: HB3 ASP- 6 - HA2 GLY 76 4.62 +/- 1.09 26.562% * 32.4276% (0.80 1.34 17.16) = 49.672% kept HB3 ASP- 75 - HA2 GLY 76 5.69 +/- 0.36 16.000% * 45.4081% (0.52 2.86 25.33) = 41.898% kept QB MET 102 - HA2 GLY 76 25.62 +/- 9.83 8.239% * 16.4189% (0.60 0.90 0.13) = 7.801% kept HB3 TYR 5 - HA2 GLY 76 7.48 +/- 0.62 6.183% * 0.8587% (0.17 0.16 14.75) = 0.306% kept QE LYS+ 99 - QA GLY 86 14.27 +/- 5.22 2.921% * 0.3486% (0.57 0.02 0.02) = 0.059% HB3 ASP- 93 - QA GLY 86 12.01 +/- 4.75 7.733% * 0.1160% (0.19 0.02 0.02) = 0.052% QE LYS+ 99 - HA2 GLY 76 24.21 +/- 7.99 1.290% * 0.5040% (0.83 0.02 0.02) = 0.037% QB MET 102 - QA GLY 86 15.96 +/- 6.29 2.003% * 0.2531% (0.42 0.02 0.02) = 0.029% HE3 LYS+ 32 - QA GLY 86 12.16 +/- 3.24 1.858% * 0.2363% (0.39 0.02 0.02) = 0.025% QB ASN 29 - QA GLY 86 14.44 +/- 2.15 0.925% * 0.3620% (0.60 0.02 0.02) = 0.019% HB3 HIS 80 - HA2 GLY 76 13.09 +/- 0.62 1.190% * 0.2058% (0.34 0.02 0.02) = 0.014% HB3 ASP- 93 - QA GLY 87 10.86 +/- 4.77 11.920% * 0.0196% (0.03 0.02 0.02) = 0.013% HB3 ASP- 70 - HA2 GLY 76 17.75 +/- 0.88 0.499% * 0.3903% (0.64 0.02 0.02) = 0.011% QB ASN 29 - HA2 GLY 76 19.39 +/- 1.46 0.360% * 0.5234% (0.86 0.02 0.02) = 0.011% HB3 HIS 80 - QA GLY 86 13.68 +/- 0.70 1.030% * 0.1424% (0.23 0.02 0.02) = 0.008% HE3 LYS+ 32 - HA2 GLY 76 20.14 +/- 2.17 0.338% * 0.3416% (0.56 0.02 0.02) = 0.007% QE LYS+ 99 - QA GLY 87 14.28 +/- 4.79 1.910% * 0.0590% (0.10 0.02 0.02) = 0.006% QB MET 102 - QA GLY 87 15.76 +/- 6.46 2.422% * 0.0428% (0.07 0.02 0.02) = 0.006% HE3 LYS+ 32 - QA GLY 87 12.34 +/- 2.96 2.005% * 0.0400% (0.07 0.02 0.02) = 0.005% HB3 ASP- 6 - QA GLY 86 23.36 +/- 1.13 0.203% * 0.3342% (0.55 0.02 0.02) = 0.004% QB ASN 29 - QA GLY 87 14.40 +/- 2.10 1.050% * 0.0612% (0.10 0.02 0.02) = 0.004% HB3 ASP- 70 - QA GLY 86 23.11 +/- 1.77 0.204% * 0.2700% (0.44 0.02 0.02) = 0.003% HB3 ASP- 93 - HA2 GLY 76 25.24 +/- 4.78 0.236% * 0.1678% (0.28 0.02 0.02) = 0.002% HB3 HIS 80 - QA GLY 87 12.28 +/- 1.82 1.568% * 0.0241% (0.04 0.02 0.02) = 0.002% HB3 ASP- 75 - QA GLY 86 26.09 +/- 0.89 0.148% * 0.2196% (0.36 0.02 0.02) = 0.002% HB3 TYR 5 - QA GLY 86 21.86 +/- 1.00 0.251% * 0.0731% (0.12 0.02 0.02) = 0.001% HB3 ASP- 70 - QA GLY 87 21.78 +/- 2.48 0.278% * 0.0457% (0.08 0.02 0.02) = 0.001% HB3 ASP- 6 - QA GLY 87 23.16 +/- 1.74 0.216% * 0.0565% (0.09 0.02 0.02) = 0.001% HB3 ASP- 75 - QA GLY 87 25.32 +/- 1.77 0.168% * 0.0371% (0.06 0.02 0.02) = 0.000% HB3 TYR 5 - QA GLY 87 21.34 +/- 1.88 0.291% * 0.0124% (0.02 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.01 A, kept. Peak 2541 (1.27, 3.33, 37.66 ppm): 10 chemical-shift based assignments, quality = 0.702, support = 5.25, residual support = 31.6: T HG LEU 50 - QB TYR 77 3.18 +/- 0.93 45.094% * 86.1009% (0.71 10.00 5.40 33.81) = 92.015% kept HG13 ILE 79 - QB TYR 77 4.36 +/- 0.89 25.392% * 13.1015% (0.59 1.00 3.67 5.68) = 7.884% kept HB3 LYS+ 58 - QB TYR 77 5.91 +/- 0.77 9.261% * 0.2959% (0.16 1.00 0.30 20.26) = 0.065% QG LYS+ 99 - QB TYR 77 19.96 +/- 5.71 10.333% * 0.0714% (0.59 1.00 0.02 0.02) = 0.017% QG2 THR 10 - QB TYR 77 9.81 +/- 0.98 2.120% * 0.1803% (0.36 1.00 0.08 0.02) = 0.009% HG LEU 31 - QB TYR 77 9.74 +/- 2.10 2.106% * 0.0745% (0.62 1.00 0.02 0.02) = 0.004% QB ALA 116 - QB TYR 77 44.18 +/-12.99 1.424% * 0.0774% (0.64 1.00 0.02 0.02) = 0.003% QG LYS+ 21 - QB TYR 77 9.27 +/- 0.73 2.051% * 0.0275% (0.23 1.00 0.02 0.02) = 0.001% HB3 LEU 31 - QB TYR 77 10.88 +/- 1.92 1.352% * 0.0400% (0.33 1.00 0.02 0.02) = 0.001% HB3 LEU 61 - QB TYR 77 12.83 +/- 2.02 0.868% * 0.0304% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 3.87 A violated in 0 structures by 0.09 A, kept. Peak 2542 (0.81, 3.33, 37.66 ppm): 7 chemical-shift based assignments, quality = 0.302, support = 3.13, residual support = 35.7: T QD2 LEU 7 - QB TYR 77 2.45 +/- 0.95 77.008% * 91.6600% (0.30 10.00 3.14 36.09) = 98.738% kept QG2 ILE 79 - QB TYR 77 5.81 +/- 0.40 12.010% * 7.2841% (0.21 1.00 2.35 5.68) = 1.224% kept QG2 THR 10 - QB TYR 77 9.81 +/- 0.98 3.022% * 0.5777% (0.46 1.00 0.08 0.02) = 0.024% QD2 LEU 61 - QB TYR 77 10.72 +/- 1.57 2.004% * 0.2225% (0.74 1.00 0.02 0.02) = 0.006% QD2 LEU 28 - QB TYR 77 9.68 +/- 1.49 2.871% * 0.1085% (0.36 1.00 0.02 0.02) = 0.004% HG LEU 71 - QB TYR 77 10.59 +/- 1.40 1.889% * 0.0917% (0.30 1.00 0.02 0.02) = 0.002% QG2 VAL 84 - QB TYR 77 13.24 +/- 0.92 1.195% * 0.0556% (0.18 1.00 0.02 0.02) = 0.001% Distance limit 3.94 A violated in 0 structures by 0.05 A, kept. Peak 2543 (0.73, 3.33, 37.66 ppm): 8 chemical-shift based assignments, quality = 0.232, support = 0.996, residual support = 9.9: T QG2 VAL 73 - QB TYR 77 3.81 +/- 1.19 41.035% * 74.9727% (0.23 10.00 0.75 10.96) = 80.134% kept QD1 ILE 79 - QB TYR 77 4.26 +/- 1.09 33.675% * 22.3123% (0.25 1.00 2.02 5.68) = 19.571% kept QG2 ILE 48 - QB TYR 77 7.17 +/- 1.31 7.637% * 0.4950% (0.56 1.00 0.02 0.02) = 0.098% QG2 THR 10 - QB TYR 77 9.81 +/- 0.98 3.100% * 1.0570% (0.29 1.00 0.08 0.02) = 0.085% QD2 LEU 35 - QB TYR 77 9.96 +/- 2.01 3.778% * 0.5410% (0.62 1.00 0.02 0.02) = 0.053% QD1 LEU 57 - QB TYR 77 9.05 +/- 0.60 4.578% * 0.2210% (0.25 1.00 0.02 0.02) = 0.026% QD1 LEU 61 - QB TYR 77 10.82 +/- 2.38 3.606% * 0.1801% (0.21 1.00 0.02 0.02) = 0.017% QG2 VAL 4 - QB TYR 77 9.73 +/- 0.62 2.591% * 0.2210% (0.25 1.00 0.02 0.02) = 0.015% Distance limit 4.08 A violated in 0 structures by 0.14 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 9.63 +/- 1.35 100.000% *100.0000% (0.25 0.02 0.02) = 100.000% kept Distance limit 4.33 A violated in 19 structures by 5.30 A, eliminated. Peak unassigned. Peak 2545 (6.93, 3.33, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 4.61, residual support = 75.5: O QD TYR 77 - QB TYR 77 2.23 +/- 0.06 95.462% * 99.8264% (0.70 10.0 4.61 75.54) = 99.995% kept QD TYR 22 - QB TYR 77 6.62 +/- 0.87 4.324% * 0.1053% (0.74 1.0 0.02 0.02) = 0.005% HD22 ASN 88 - QB TYR 77 17.85 +/- 1.98 0.214% * 0.0683% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.76 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 = 5.48, residual support = 74.7: O HN TYR 77 - QB TYR 77 2.10 +/- 0.27 84.860% * 92.3475% (0.73 10.0 5.53 75.54) = 98.707% kept HN ASP- 75 - QB TYR 77 4.31 +/- 0.59 13.655% * 7.5108% (0.72 1.0 1.64 9.73) = 1.292% kept HE21 GLN 56 - QB TYR 77 10.42 +/- 1.46 1.017% * 0.0836% (0.66 1.0 0.02 0.02) = 0.001% HD21 ASN 88 - QB TYR 77 18.36 +/- 1.85 0.140% * 0.0418% (0.33 1.0 0.02 0.02) = 0.000% HN PHE 16 - QB TYR 77 14.00 +/- 1.33 0.328% * 0.0163% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.67 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 = 4.89, residual support = 38.9: HN ARG+ 78 - QB TYR 77 2.47 +/- 0.22 100.000% *100.0000% (0.64 4.89 38.89) = 100.000% kept Distance limit 3.79 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 = 75.5: QD TYR 77 - HA TYR 77 2.72 +/- 0.46 96.656% * 99.2001% (0.91 4.31 75.54) = 99.984% kept QD TYR 22 - HA TYR 77 9.03 +/- 0.48 3.087% * 0.4853% (0.96 0.02 0.02) = 0.016% HD22 ASN 88 - HA TYR 77 20.83 +/- 2.04 0.257% * 0.3146% (0.62 0.02 0.02) = 0.001% Distance limit 3.30 A violated in 0 structures by 0.03 A, kept. Peak 2549 (7.62, 4.44, 57.08 ppm): 5 chemical-shift based assignments, quality = 0.731, support = 5.25, residual support = 75.2: O HN TYR 77 - HA TYR 77 2.87 +/- 0.05 87.275% * 95.8327% (0.73 10.0 5.27 75.54) = 99.513% kept HN ASP- 75 - HA TYR 77 6.14 +/- 0.67 10.385% * 3.9239% (0.54 1.0 1.11 9.73) = 0.485% kept HE21 GLN 56 - HA TYR 77 11.74 +/- 1.28 1.468% * 0.0516% (0.39 1.0 0.02 0.02) = 0.001% HN PHE 16 - HA TYR 77 15.27 +/- 1.41 0.643% * 0.0761% (0.58 1.0 0.02 0.02) = 0.001% HD21 ASN 88 - HA TYR 77 21.40 +/- 1.96 0.229% * 0.1158% (0.88 1.0 0.02 0.02) = 0.000% Distance limit 3.70 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 = 4.43, residual support = 38.9: O HN ARG+ 78 - HA TYR 77 2.55 +/- 0.09 100.000% *100.0000% (0.83 10.0 4.43 38.89) = 100.000% kept Distance limit 3.32 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 = 0.94, support = 5.71, residual support = 75.7: HB ILE 79 - HA ARG+ 78 4.43 +/- 0.24 38.889% * 89.8288% (0.96 5.93 79.09) = 95.499% kept HB ILE 9 - HA ARG+ 78 7.32 +/- 2.27 20.245% * 7.7244% (0.47 1.04 3.21) = 4.275% kept QB LYS+ 99 - HA ARG+ 78 20.90 +/- 6.80 10.199% * 0.3031% (0.96 0.02 0.02) = 0.084% QB MET 18 - HA ARG+ 78 7.88 +/- 0.59 7.312% * 0.2823% (0.90 0.02 0.02) = 0.056% HB2 GLU- 19 - HA ARG+ 78 8.52 +/- 1.95 10.322% * 0.0762% (0.24 0.02 0.02) = 0.022% HG3 GLN 49 - HA ARG+ 78 9.80 +/- 0.98 4.031% * 0.1609% (0.51 0.02 0.02) = 0.018% HG3 GLU- 60 - HA ARG+ 78 13.21 +/- 1.60 1.964% * 0.2742% (0.87 0.02 0.02) = 0.015% HG3 MET 46 - HA ARG+ 78 13.65 +/- 1.24 1.500% * 0.2220% (0.71 0.02 0.02) = 0.009% HB3 LYS+ 34 - HA ARG+ 78 14.21 +/- 1.46 1.311% * 0.1978% (0.63 0.02 0.02) = 0.007% QG MET 102 - HA ARG+ 78 23.70 +/- 8.23 1.700% * 0.1148% (0.36 0.02 0.02) = 0.005% HB VAL 97 - HA ARG+ 78 22.41 +/- 4.65 0.552% * 0.2448% (0.78 0.02 0.02) = 0.004% QG MET 96 - HA ARG+ 78 20.86 +/- 4.10 0.583% * 0.2220% (0.71 0.02 0.02) = 0.004% HB3 MET 26 - HA ARG+ 78 14.16 +/- 1.16 1.286% * 0.0535% (0.17 0.02 0.02) = 0.002% HB VAL 114 - HA ARG+ 78 53.96 +/-14.61 0.106% * 0.2951% (0.94 0.02 0.02) = 0.001% Distance limit 4.17 A violated in 0 structures by 0.20 A, kept. Peak 2552 (0.82, 5.70, 53.84 ppm): 9 chemical-shift based assignments, quality = 0.342, support = 4.78, residual support = 40.3: QG2 ILE 79 - HA ARG+ 78 5.31 +/- 0.17 23.088% * 42.9088% (0.36 6.57 79.09) = 48.019% kept QD2 LEU 7 - HA ARG+ 78 4.35 +/- 0.88 41.812% * 16.5737% (0.30 3.08 5.54) = 33.590% kept QG2 ILE 9 - HA ARG+ 78 6.74 +/- 1.94 20.844% * 9.8926% (0.15 3.68 3.21) = 9.995% kept QG2 THR 10 - HA ARG+ 78 8.60 +/- 0.90 5.766% * 29.7860% (0.62 2.70 1.70) = 8.325% kept QD2 LEU 61 - HA ARG+ 78 12.55 +/- 1.32 1.964% * 0.3452% (0.96 0.02 0.02) = 0.033% QD2 LEU 28 - HA ARG+ 78 11.50 +/- 1.64 2.525% * 0.1307% (0.36 0.02 0.02) = 0.016% HG LEU 71 - HA ARG+ 78 14.32 +/- 1.29 1.209% * 0.1832% (0.51 0.02 0.02) = 0.011% QG2 VAL 84 - HA ARG+ 78 13.64 +/- 0.86 1.431% * 0.1188% (0.33 0.02 0.02) = 0.008% QG2 VAL 39 - HA ARG+ 78 13.94 +/- 1.97 1.363% * 0.0610% (0.17 0.02 0.02) = 0.004% Distance limit 4.10 A violated in 0 structures by 0.09 A, kept. Peak 2553 (1.75, 1.45, 28.28 ppm): 27 chemical-shift based assignments, quality = 0.851, support = 3.97, residual support = 64.6: O QB ARG+ 78 - HG2 ARG+ 78 2.25 +/- 0.06 63.289% * 89.5701% (0.86 10.0 4.00 65.56) = 98.211% kept QB ARG+ 78 - HG13 ILE 9 8.06 +/- 2.86 17.924% * 4.9600% (0.60 1.0 1.59 3.21) = 1.540% kept QB ARG+ 78 - HG12 ILE 79 6.33 +/- 0.45 3.061% * 4.4703% (0.16 1.0 5.39 79.09) = 0.237% kept HD2 LYS+ 34 - HG13 ILE 9 9.76 +/- 4.30 4.182% * 0.0719% (0.69 1.0 0.02 0.02) = 0.005% HB2 LEU 37 - HG13 ILE 9 12.09 +/- 3.54 0.916% * 0.0695% (0.66 1.0 0.02 0.02) = 0.001% QD1 LEU 71 - HG2 ARG+ 78 12.37 +/- 1.64 0.463% * 0.0827% (0.79 1.0 0.02 0.02) = 0.001% HB3 LEU 71 - HG2 ARG+ 78 13.53 +/- 1.77 0.350% * 0.1023% (0.98 1.0 0.02 0.02) = 0.001% QD1 LEU 71 - HG12 ILE 79 7.60 +/- 1.62 2.278% * 0.0153% (0.15 1.0 0.02 0.02) = 0.001% QD1 LEU 71 - HG13 ILE 9 12.03 +/- 2.11 0.597% * 0.0577% (0.55 1.0 0.02 0.02) = 0.001% HB3 LEU 71 - HG12 ILE 79 8.70 +/- 1.27 1.276% * 0.0189% (0.18 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG2 ARG+ 78 35.88 +/-12.42 0.259% * 0.0862% (0.82 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 9 14.46 +/- 2.20 0.298% * 0.0714% (0.68 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG2 ARG+ 78 16.63 +/- 2.11 0.190% * 0.1030% (0.99 1.0 0.02 0.02) = 0.000% HG LEU 37 - HG13 ILE 9 11.62 +/- 3.49 1.224% * 0.0126% (0.12 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG12 ILE 79 10.91 +/- 1.17 0.633% * 0.0191% (0.18 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HG2 ARG+ 78 19.50 +/- 1.87 0.110% * 0.0997% (0.95 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG13 ILE 9 14.89 +/- 3.13 0.336% * 0.0160% (0.15 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HG2 ARG+ 78 14.50 +/- 1.84 0.295% * 0.0159% (0.15 1.0 0.02 0.02) = 0.000% HB2 LEU 37 - HG12 ILE 79 14.95 +/- 1.51 0.242% * 0.0184% (0.18 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HG13 ILE 9 14.09 +/- 1.79 0.369% * 0.0111% (0.11 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG13 ILE 9 34.36 +/-10.57 0.062% * 0.0602% (0.58 1.0 0.02 0.02) = 0.000% HB2 LEU 61 - HG12 ILE 79 10.75 +/- 2.08 0.794% * 0.0029% (0.03 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG2 ARG+ 78 20.42 +/- 1.90 0.093% * 0.0230% (0.22 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG12 ILE 79 34.22 +/-11.47 0.132% * 0.0160% (0.15 1.0 0.02 0.02) = 0.000% HG LEU 37 - HG2 ARG+ 78 19.21 +/- 2.02 0.115% * 0.0181% (0.17 1.0 0.02 0.02) = 0.000% HD2 LYS+ 33 - HG12 ILE 79 14.82 +/- 1.73 0.255% * 0.0043% (0.04 1.0 0.02 0.02) = 0.000% HG LEU 37 - HG12 ILE 79 14.87 +/- 1.96 0.256% * 0.0033% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.505, support = 4.87, residual support = 107.1: O T HB ILE 9 - HG13 ILE 9 2.69 +/- 0.29 25.046% * 19.2451% (0.53 10.0 10.00 4.59 106.78) = 47.975% kept T HB ILE 79 - HG13 ILE 9 5.80 +/- 1.52 9.762% * 21.0341% (0.58 1.0 10.00 5.28 42.95) = 20.437% kept O T HB ILE 79 - HG12 ILE 79 2.52 +/- 0.25 30.545% * 5.5785% (0.15 10.0 10.00 6.46 241.44) = 16.959% kept T HB ILE 79 - HG2 ARG+ 78 6.36 +/- 0.87 2.191% * 30.1487% (0.82 1.0 10.00 5.52 79.09) = 6.576% kept T HB ILE 9 - HG2 ARG+ 78 8.22 +/- 2.41 2.799% * 21.7640% (0.75 1.0 10.00 1.58 3.21) = 6.063% kept QB MET 18 - HG13 ILE 9 4.55 +/- 1.51 11.870% * 1.6597% (0.47 1.0 1.00 1.92 36.38) = 1.961% kept T HB ILE 9 - HG12 ILE 79 7.52 +/- 1.62 1.589% * 0.0510% (0.14 1.0 10.00 0.02 42.95) = 0.008% HB3 LYS+ 34 - HG13 ILE 9 10.18 +/- 3.47 1.205% * 0.0226% (0.62 1.0 1.00 0.02 0.02) = 0.003% HG3 MET 46 - HG13 ILE 9 9.75 +/- 2.46 0.819% * 0.0238% (0.65 1.0 1.00 0.02 0.34) = 0.002% QB MET 18 - HG2 ARG+ 78 8.84 +/- 1.23 0.787% * 0.0248% (0.68 1.0 1.00 0.02 0.02) = 0.002% HG3 GLN 49 - HG2 ARG+ 78 8.72 +/- 1.99 1.705% * 0.0100% (0.27 1.0 1.00 0.02 0.02) = 0.002% QB LYS+ 99 - HG2 ARG+ 78 21.07 +/- 6.72 0.503% * 0.0301% (0.82 1.0 1.00 0.02 0.02) = 0.002% QB LYS+ 99 - HG13 ILE 9 18.76 +/- 6.82 0.664% * 0.0210% (0.58 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 19 - HG13 ILE 9 8.58 +/- 1.34 1.032% * 0.0123% (0.34 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - HG2 ARG+ 78 12.69 +/- 1.84 0.316% * 0.0361% (0.99 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - HG12 ILE 79 10.75 +/- 2.23 1.328% * 0.0067% (0.18 1.0 1.00 0.02 0.02) = 0.001% HB2 GLU- 19 - HG2 ARG+ 78 10.96 +/- 2.26 0.493% * 0.0176% (0.48 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HG2 ARG+ 78 13.75 +/- 1.67 0.202% * 0.0341% (0.93 1.0 1.00 0.02 0.02) = 0.001% HG3 GLU- 60 - HG13 ILE 9 13.87 +/- 2.24 0.223% * 0.0252% (0.69 1.0 1.00 0.02 0.02) = 0.001% QG MET 96 - HG13 ILE 9 19.19 +/- 5.67 0.470% * 0.0113% (0.31 1.0 1.00 0.02 0.02) = 0.001% HG3 MET 46 - HG12 ILE 79 11.10 +/- 1.68 0.634% * 0.0063% (0.17 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 ARG+ 78 16.16 +/- 1.67 0.123% * 0.0324% (0.89 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HG12 ILE 79 8.62 +/- 1.07 0.825% * 0.0046% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG12 ILE 79 9.97 +/- 1.46 0.608% * 0.0060% (0.16 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - HG12 ILE 79 9.65 +/- 1.81 0.924% * 0.0033% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG13 ILE 9 11.50 +/- 2.15 0.421% * 0.0070% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG13 ILE 9 13.05 +/- 2.65 0.291% * 0.0095% (0.26 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG2 ARG+ 78 23.96 +/- 8.26 0.093% * 0.0233% (0.64 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 9 20.23 +/- 5.97 0.139% * 0.0132% (0.36 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG2 ARG+ 78 22.50 +/- 5.05 0.095% * 0.0190% (0.52 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG12 ILE 79 9.31 +/- 1.25 0.715% * 0.0025% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 26 - HG2 ARG+ 78 16.36 +/- 1.65 0.116% * 0.0135% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG12 ILE 79 8.87 +/- 0.87 0.779% * 0.0019% (0.05 1.0 1.00 0.02 3.82) = 0.000% QG MET 102 - HG13 ILE 9 22.07 +/- 7.66 0.088% * 0.0163% (0.45 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG2 ARG+ 78 21.12 +/- 4.42 0.075% * 0.0162% (0.44 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG12 ILE 79 19.34 +/- 5.75 0.212% * 0.0056% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG2 ARG+ 78 54.25 +/-14.74 0.016% * 0.0276% (0.75 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - HG12 ILE 79 22.31 +/- 7.21 0.099% * 0.0043% (0.12 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG12 ILE 79 18.93 +/- 3.94 0.095% * 0.0030% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG12 ILE 79 20.44 +/- 4.31 0.075% * 0.0035% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 9 52.78 +/-12.97 0.008% * 0.0192% (0.53 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG12 ILE 79 52.47 +/-14.13 0.021% * 0.0051% (0.14 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.421, support = 0.654, residual support = 0.533: HB2 TYR 5 - HG12 ILE 79 6.04 +/- 0.84 36.025% * 12.2174% (0.14 0.72 0.76) = 44.648% kept HB2 TYR 5 - HG2 ARG+ 78 10.89 +/- 0.65 6.403% * 65.1158% (0.75 0.71 0.45) = 42.293% kept HB2 ASP- 6 - HG2 ARG+ 78 11.68 +/- 1.17 5.650% * 12.3815% (0.25 0.41 0.02) = 7.096% kept HG2 GLU- 36 - HG13 ILE 9 11.15 +/- 3.41 10.255% * 1.5043% (0.62 0.02 0.02) = 1.565% kept QB ASN 88 - HG13 ILE 9 14.13 +/- 2.44 4.976% * 2.9222% (0.19 0.13 0.02) = 1.475% kept HB2 ASP- 6 - HG12 ILE 79 8.97 +/- 0.89 11.798% * 0.8113% (0.05 0.15 0.02) = 0.971% kept HB2 TYR 5 - HG13 ILE 9 11.20 +/- 1.24 6.651% * 1.2819% (0.53 0.02 0.02) = 0.865% kept HG2 GLU- 36 - HG2 ARG+ 78 17.82 +/- 2.29 1.806% * 2.1562% (0.89 0.02 0.02) = 0.395% kept HB2 ASP- 6 - HG13 ILE 9 11.14 +/- 1.00 6.542% * 0.4183% (0.17 0.02 0.02) = 0.278% kept QB ASN 88 - HG2 ARG+ 78 15.39 +/- 2.28 2.971% * 0.6685% (0.27 0.02 0.02) = 0.201% kept HG2 GLU- 36 - HG12 ILE 79 13.12 +/- 1.83 4.475% * 0.3990% (0.16 0.02 0.02) = 0.181% kept QB ASN 88 - HG12 ILE 79 15.95 +/- 1.60 2.448% * 0.1237% (0.05 0.02 0.02) = 0.031% Distance limit 4.23 A violated in 10 structures by 1.49 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 2556 (3.10, 1.45, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.462, support = 1.36, residual support = 1.84: HA VAL 73 - HG2 ARG+ 78 9.37 +/- 1.06 13.630% * 75.0203% (0.75 1.41 0.78) = 52.394% kept HA VAL 73 - HG12 ILE 79 4.99 +/- 0.66 66.218% * 13.0399% (0.14 1.32 3.22) = 44.243% kept HB2 ASN 12 - HG13 ILE 9 12.36 +/- 1.11 5.476% * 10.4559% (0.12 1.23 0.29) = 2.934% kept HA VAL 73 - HG13 ILE 9 11.72 +/- 2.09 7.984% * 0.7426% (0.53 0.02 0.02) = 0.304% kept HB2 ASN 12 - HG12 ILE 79 14.59 +/- 1.47 3.175% * 0.4973% (0.03 0.22 0.02) = 0.081% HB2 ASN 12 - HG2 ARG+ 78 14.30 +/- 2.08 3.517% * 0.2439% (0.17 0.02 0.02) = 0.044% Distance limit 4.23 A violated in 3 structures by 0.72 A, kept. Peak 2557 (0.82, 1.13, 28.28 ppm): 11 chemical-shift based assignments, quality = 0.557, support = 3.73, residual support = 55.6: QG2 ILE 79 - HG3 ARG+ 78 5.75 +/- 0.99 24.612% * 56.5958% (0.64 4.62 79.09) = 69.147% kept QG2 ILE 9 - HG3 ARG+ 78 6.52 +/- 2.13 14.940% * 14.8395% (0.34 2.30 3.21) = 11.006% kept QG2 THR 10 - HG3 ARG+ 78 7.90 +/- 1.69 10.691% * 16.1691% (0.65 1.31 1.70) = 8.582% kept QD1 ILE 9 - HG3 ARG+ 78 6.16 +/- 2.44 21.810% * 6.8402% (0.25 1.45 3.21) = 7.406% kept QD2 LEU 7 - HG3 ARG+ 78 6.12 +/- 0.89 17.300% * 4.3811% (0.13 1.71 5.54) = 3.762% kept QD2 LEU 61 - HG3 ARG+ 78 12.70 +/- 1.57 2.123% * 0.3162% (0.82 0.02 0.02) = 0.033% QG2 VAL 84 - HG3 ARG+ 78 13.24 +/- 1.73 1.826% * 0.2296% (0.60 0.02 0.02) = 0.021% HG LEU 71 - HG3 ARG+ 78 15.34 +/- 1.47 1.038% * 0.3032% (0.79 0.02 0.02) = 0.016% QG2 VAL 39 - HG3 ARG+ 78 13.70 +/- 2.56 1.663% * 0.1421% (0.37 0.02 0.02) = 0.012% QD2 LEU 28 - HG3 ARG+ 78 11.99 +/- 2.00 2.730% * 0.0663% (0.17 0.02 0.02) = 0.009% QG1 VAL 84 - HG3 ARG+ 78 15.04 +/- 1.60 1.266% * 0.1169% (0.30 0.02 0.02) = 0.007% Distance limit 4.06 A violated in 0 structures by 0.35 A, kept. Peak 2558 (1.44, 1.13, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.885, support = 3.48, residual support = 64.8: O HG2 ARG+ 78 - HG3 ARG+ 78 1.75 +/- 0.00 87.117% * 84.1757% (0.89 10.0 1.00 3.50 65.56) = 98.651% kept HG13 ILE 9 - HG3 ARG+ 78 7.58 +/- 2.68 9.450% * 9.4312% (0.95 1.0 1.00 2.08 3.21) = 1.199% kept HG12 ILE 79 - HG3 ARG+ 78 6.71 +/- 0.98 1.937% * 5.6077% (0.22 1.0 1.00 5.37 79.09) = 0.146% kept T QB ALA 13 - HG3 ARG+ 78 11.98 +/- 1.44 0.317% * 0.6072% (0.64 1.0 10.00 0.02 0.02) = 0.003% HB3 LYS+ 58 - HG3 ARG+ 78 9.53 +/- 0.78 0.584% * 0.0936% (0.99 1.0 1.00 0.02 0.02) = 0.001% HG2 LYS+ 58 - HG3 ARG+ 78 10.10 +/- 0.87 0.507% * 0.0494% (0.52 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 66 - HG3 ARG+ 78 17.70 +/- 1.07 0.088% * 0.0352% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 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 = 65.6: O QB ARG+ 78 - HG3 ARG+ 78 2.51 +/- 0.06 95.173% * 98.9305% (0.44 10.0 3.70 65.56) = 99.993% kept HD2 LYS+ 20 - HG3 ARG+ 78 11.78 +/- 1.06 1.008% * 0.1979% (0.89 1.0 0.02 0.02) = 0.002% HB2 LEU 61 - HG3 ARG+ 78 14.51 +/- 2.00 0.632% * 0.2187% (0.98 1.0 0.02 0.02) = 0.001% QD1 LEU 71 - HG3 ARG+ 78 12.17 +/- 1.49 1.007% * 0.1161% (0.52 1.0 0.02 0.02) = 0.001% HB3 LYS+ 66 - HG3 ARG+ 78 18.30 +/- 2.52 0.305% * 0.1914% (0.86 1.0 0.02 0.02) = 0.001% QB GLU- 3 - HG3 ARG+ 78 16.61 +/- 0.88 0.339% * 0.1338% (0.60 1.0 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 ARG+ 78 13.48 +/- 1.48 0.727% * 0.0550% (0.25 1.0 0.02 0.02) = 0.000% QB LYS+ 109 - HG3 ARG+ 78 35.88 +/-12.16 0.303% * 0.1074% (0.48 1.0 0.02 0.02) = 0.000% HD2 LYS+ 34 - HG3 ARG+ 78 15.61 +/- 2.32 0.507% * 0.0491% (0.22 1.0 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.907, support = 0.02, residual support = 0.385: HB2 TYR 5 - HG3 ARG+ 78 10.07 +/- 0.83 79.634% * 59.8688% (0.95 0.02 0.45) = 85.365% kept HG2 GLU- 36 - HG3 ARG+ 78 17.03 +/- 2.16 20.366% * 40.1312% (0.64 0.02 0.02) = 14.635% kept Distance limit 4.19 A violated in 20 structures by 5.76 A, eliminated. Peak unassigned. Peak 2561 (3.11, 1.13, 28.28 ppm): 2 chemical-shift based assignments, quality = 0.843, support = 0.02, residual support = 0.675: HA VAL 73 - HG3 ARG+ 78 9.13 +/- 0.84 52.655% * 84.6403% (0.95 0.02 0.78) = 85.972% kept HB2 PHE 16 - HG3 ARG+ 78 9.65 +/- 2.00 47.345% * 15.3597% (0.17 0.02 0.02) = 14.028% kept Distance limit 4.24 A violated in 19 structures by 3.71 A, eliminated. Peak unassigned. Peak 2562 (8.11, 5.70, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.871, support = 3.42, residual support = 10.7: HN GLU- 8 - HA ARG+ 78 3.22 +/- 1.33 89.238% * 97.4301% (0.87 3.42 10.75) = 99.953% kept HN LEU 71 - HA ARG+ 78 13.60 +/- 0.84 3.836% * 0.3345% (0.51 0.02 0.02) = 0.015% HN GLY 25 - HA ARG+ 78 14.58 +/- 0.97 2.863% * 0.3600% (0.55 0.02 0.02) = 0.012% HN THR 106 - HA ARG+ 78 32.71 +/-11.38 1.821% * 0.4859% (0.74 0.02 0.02) = 0.010% HN THR 2 - HA ARG+ 78 20.82 +/- 0.63 1.122% * 0.6136% (0.94 0.02 0.02) = 0.008% HN TYR 100 - HA ARG+ 78 24.04 +/- 7.07 0.990% * 0.1415% (0.22 0.02 0.02) = 0.002% HN LYS+ 119 - HA ARG+ 78 66.21 +/-16.38 0.129% * 0.6344% (0.97 0.02 0.02) = 0.001% Distance limit 3.76 A violated in 1 structures by 0.28 A, kept. Peak 2563 (9.18, 5.70, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.778, support = 7.69, residual support = 79.1: O HN ILE 79 - HA ARG+ 78 2.26 +/- 0.06 100.000% *100.0000% (0.78 10.0 7.69 79.09) = 100.000% kept Distance limit 3.17 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 = 6.4, residual support = 65.6: O HN ARG+ 78 - HA ARG+ 78 2.90 +/- 0.01 100.000% *100.0000% (0.81 10.0 6.40 65.56) = 100.000% kept Distance limit 4.29 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 = 5.18, residual support = 65.6: O HN ARG+ 78 - QB ARG+ 78 2.31 +/- 0.16 99.618% * 99.9811% (0.56 10.0 5.18 65.56) = 100.000% kept HN ARG+ 78 - HB3 LYS+ 66 16.37 +/- 2.42 0.382% * 0.0189% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 4.10 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 = 6.15, residual support = 79.1: HN ILE 79 - QB ARG+ 78 3.66 +/- 0.22 98.487% * 99.9386% (0.79 6.15 79.09) = 99.999% kept HN ILE 79 - HB3 LYS+ 66 16.16 +/- 2.36 1.513% * 0.0614% (0.15 0.02 0.02) = 0.001% Distance limit 4.68 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 = 0.258, support = 0.431, residual support = 0.167: HD22 ASN 12 - HG13 ILE 9 12.43 +/- 2.33 12.713% * 64.2820% (0.23 0.69 0.29) = 53.530% kept QE PHE 16 - HG13 ILE 9 7.65 +/- 2.27 35.798% * 16.6375% (0.26 0.16 0.02) = 39.012% kept QE PHE 16 - HG2 ARG+ 78 10.84 +/- 2.03 14.266% * 2.9573% (0.37 0.02 0.02) = 2.763% kept HN LYS+ 66 - HG13 ILE 9 17.80 +/- 2.30 4.008% * 4.5918% (0.58 0.02 0.02) = 1.206% kept HN LYS+ 66 - HG2 ARG+ 78 18.75 +/- 1.68 2.727% * 6.5815% (0.82 0.02 0.02) = 1.176% kept HD22 ASN 12 - HG2 ARG+ 78 14.75 +/- 1.78 5.952% * 2.6878% (0.34 0.02 0.02) = 1.048% kept HN LYS+ 66 - HG12 ILE 79 13.01 +/- 1.16 9.270% * 1.2178% (0.15 0.02 0.02) = 0.739% kept QE PHE 16 - HG12 ILE 79 12.30 +/- 1.64 9.107% * 0.5472% (0.07 0.02 0.02) = 0.326% kept HD22 ASN 12 - HG12 ILE 79 14.58 +/- 1.78 6.158% * 0.4973% (0.06 0.02 0.02) = 0.201% kept Distance limit 4.83 A violated in 14 structures by 2.07 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 2568 (9.18, 1.45, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.617, support = 6.94, residual support = 93.5: HN ILE 79 - HG2 ARG+ 78 4.29 +/- 0.88 34.070% * 48.9071% (0.79 6.35 79.09) = 53.756% kept HN ILE 79 - HG13 ILE 9 6.34 +/- 1.94 23.985% * 39.5160% (0.55 7.36 42.95) = 30.578% kept HN ILE 79 - HG12 ILE 79 3.84 +/- 0.32 41.945% * 11.5769% (0.15 8.13 241.44) = 15.666% kept Distance limit 3.81 A violated in 0 structures by 0.01 A, kept. Peak 2569 (9.46, 1.45, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.707, support = 5.46, residual support = 41.2: HN THR 10 - HG13 ILE 9 4.58 +/- 0.75 46.872% * 48.4192% (0.68 6.03 51.84) = 74.110% kept HN THR 10 - HG2 ARG+ 78 8.17 +/- 2.18 15.181% * 40.9479% (0.97 3.56 1.70) = 20.299% kept HN THR 10 - HG12 ILE 79 7.92 +/- 1.52 16.209% * 10.5099% (0.18 4.93 44.68) = 5.563% kept HN LYS+ 58 - HG2 ARG+ 78 8.26 +/- 0.95 9.469% * 0.0653% (0.27 0.02 0.02) = 0.020% HN LYS+ 58 - HG13 ILE 9 13.44 +/- 2.64 3.060% * 0.0456% (0.19 0.02 0.02) = 0.005% HN LYS+ 58 - HG12 ILE 79 8.41 +/- 1.08 9.210% * 0.0121% (0.05 0.02 0.02) = 0.004% Distance limit 4.71 A violated in 0 structures by 0.06 A, kept. Peak 2570 (7.37, 1.13, 28.28 ppm): 4 chemical-shift based assignments, quality = 0.567, support = 0.02, residual support = 0.02: QE PHE 16 - HG3 ARG+ 78 10.19 +/- 2.00 51.705% * 31.3694% (0.60 0.02 0.02) = 60.210% kept HD22 ASN 12 - HG3 ARG+ 78 14.61 +/- 1.91 20.846% * 29.2812% (0.56 0.02 0.02) = 22.660% kept HN LYS+ 66 - HG3 ARG+ 78 18.55 +/- 1.36 10.364% * 31.3694% (0.60 0.02 0.02) = 12.069% kept HN VAL 38 - HG3 ARG+ 78 15.99 +/- 2.62 17.085% * 7.9800% (0.15 0.02 0.02) = 5.061% kept Distance limit 4.89 A violated in 19 structures by 4.77 A, eliminated. Peak unassigned. Peak 2571 (9.19, 1.13, 28.28 ppm): 1 chemical-shift based assignment, quality = 0.968, support = 6.15, residual support = 79.1: HN ILE 79 - HG3 ARG+ 78 3.30 +/- 0.87 100.000% *100.0000% (0.97 6.15 79.09) = 100.000% kept Distance limit 4.48 A violated in 0 structures by 0.04 A, kept. Peak 2572 (1.09, 0.83, 59.02 ppm): 10 chemical-shift based assignments, quality = 0.752, support = 4.65, residual support = 38.8: T QG2 THR 10 - QG2 ILE 79 4.62 +/- 1.00 12.620% * 68.4645% (0.89 10.00 5.18 44.68) = 73.344% kept QB ALA 81 - QG2 ILE 79 3.14 +/- 0.46 22.831% * 4.4366% (0.36 1.00 3.23 14.08) = 8.599% kept T QG2 THR 10 - QG2 ILE 9 4.48 +/- 0.92 7.530% * 13.3847% (0.17 10.00 4.33 51.84) = 8.555% kept QG2 THR 11 - QG2 ILE 79 5.53 +/- 1.33 6.553% * 7.0730% (0.72 1.00 2.53 1.77) = 3.935% kept HG3 LYS+ 32 - QG2 ILE 79 7.03 +/- 2.81 8.473% * 3.9127% (0.89 1.00 1.13 0.29) = 2.814% kept HG3 LYS+ 20 - QG2 ILE 9 5.37 +/- 2.18 11.561% * 1.2537% (0.12 1.00 2.71 17.30) = 1.230% kept QB ALA 81 - QG2 ILE 9 4.29 +/- 1.40 15.743% * 0.6951% (0.07 1.00 2.59 5.75) = 0.929% kept QG2 THR 11 - QG2 ILE 9 4.69 +/- 1.15 9.464% * 0.7188% (0.14 1.00 1.32 1.80) = 0.577% kept HG3 LYS+ 20 - QG2 ILE 79 5.99 +/- 1.37 3.573% * 0.0473% (0.61 1.00 0.02 0.02) = 0.014% HG3 LYS+ 32 - QG2 ILE 9 9.47 +/- 3.65 1.652% * 0.0135% (0.17 1.00 0.02 0.02) = 0.002% Distance limit 3.16 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 = 0.595, support = 4.71, residual support = 33.1: T QG2 THR 10 - HB ILE 79 6.68 +/- 1.09 6.042% * 52.3695% (0.95 10.00 6.71 44.68) = 41.004% kept T QG2 THR 10 - HB ILE 9 5.53 +/- 0.61 9.273% * 20.0742% (0.36 10.00 5.58 51.84) = 24.122% kept T QG2 THR 11 - HB ILE 79 7.11 +/- 1.58 7.251% * 15.2342% (0.28 10.00 2.14 1.77) = 14.315% kept QB ALA 81 - HB ILE 79 5.23 +/- 0.49 11.382% * 4.6449% (0.86 1.00 1.95 14.08) = 6.851% kept T QG2 THR 11 - HB ILE 9 5.12 +/- 1.24 13.238% * 3.7481% (0.11 10.00 1.28 1.80) = 6.430% kept T HG3 LYS+ 20 - HB ILE 9 5.96 +/- 2.31 14.420% * 2.4765% (0.08 10.00 1.19 17.30) = 4.628% kept QB ALA 81 - HB ILE 9 4.91 +/- 1.23 15.551% * 1.2555% (0.33 1.00 1.38 5.75) = 2.530% kept T HG3 LYS+ 20 - HB ILE 79 6.69 +/- 1.17 5.328% * 0.1084% (0.20 10.00 0.02 0.02) = 0.075% HG3 LYS+ 32 - HB ILE 79 10.29 +/- 3.38 7.049% * 0.0267% (0.48 1.00 0.02 0.29) = 0.024% HB3 LEU 50 - HB ILE 79 7.10 +/- 0.84 4.827% * 0.0187% (0.34 1.00 0.02 10.51) = 0.012% QD2 LEU 71 - HB ILE 79 10.23 +/- 1.11 1.615% * 0.0187% (0.34 1.00 0.02 0.02) = 0.004% HG3 LYS+ 32 - HB ILE 9 11.63 +/- 4.00 1.302% * 0.0102% (0.19 1.00 0.02 0.02) = 0.002% HB3 LEU 50 - HB ILE 9 11.37 +/- 2.28 1.851% * 0.0072% (0.13 1.00 0.02 0.02) = 0.002% QD2 LEU 71 - HB ILE 9 13.20 +/- 1.90 0.871% * 0.0072% (0.13 1.00 0.02 0.02) = 0.001% Distance limit 4.28 A violated in 0 structures by 0.01 A, kept. Peak 2574 (1.47, 0.83, 59.02 ppm): 12 chemical-shift based assignments, quality = 0.774, support = 6.2, residual support = 196.1: O T HG12 ILE 79 - QG2 ILE 79 2.64 +/- 0.35 30.450% * 42.9798% (0.94 10.0 10.00 6.66 241.44) = 75.037% kept T HG13 ILE 9 - QG2 ILE 79 5.09 +/- 1.37 11.726% * 16.1667% (0.36 1.0 10.00 4.92 42.95) = 10.869% kept O T HG13 ILE 9 - QG2 ILE 9 2.49 +/- 0.23 36.310% * 3.1606% (0.07 10.0 10.00 4.71 106.78) = 6.580% kept T HG2 ARG+ 78 - QG2 ILE 79 6.35 +/- 0.95 2.472% * 20.9670% (0.46 1.0 10.00 6.11 79.09) = 2.971% kept T HG2 ARG+ 78 - QG2 ILE 9 7.19 +/- 2.50 9.821% * 4.0990% (0.09 1.0 10.00 3.55 3.21) = 2.308% kept T HG12 ILE 79 - QG2 ILE 9 6.73 +/- 1.65 3.952% * 8.4025% (0.18 1.0 10.00 4.93 42.95) = 1.904% kept T HB3 LYS+ 58 - QG2 ILE 79 7.58 +/- 1.04 1.388% * 4.1023% (0.93 1.0 10.00 0.19 0.02) = 0.326% kept T HB3 LYS+ 58 - QG2 ILE 9 11.52 +/- 2.17 0.459% * 0.0830% (0.18 1.0 10.00 0.02 0.02) = 0.002% HB2 LYS+ 21 - QG2 ILE 79 9.20 +/- 1.14 1.053% * 0.0261% (0.57 1.0 1.00 0.02 0.02) = 0.002% QG LYS+ 33 - QG2 ILE 79 9.64 +/- 1.18 0.703% * 0.0066% (0.15 1.0 1.00 0.02 0.02) = 0.000% HB2 LYS+ 21 - QG2 ILE 9 9.97 +/- 1.96 0.793% * 0.0051% (0.11 1.0 1.00 0.02 0.76) = 0.000% QG LYS+ 33 - QG2 ILE 9 10.31 +/- 2.66 0.874% * 0.0013% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.95 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 = 0.713, support = 6.15, residual support = 190.9: O T HB ILE 79 - QG2 ILE 79 2.12 +/- 0.01 29.227% * 43.8791% (0.87 10.0 10.00 6.93 241.44) = 71.496% kept T HB ILE 9 - QG2 ILE 79 4.63 +/- 1.25 5.997% * 30.7497% (0.61 1.0 10.00 2.29 42.95) = 10.280% kept O T HB ILE 9 - QG2 ILE 9 2.12 +/- 0.02 29.412% * 6.0115% (0.12 10.0 10.00 5.44 106.78) = 9.857% kept T HB ILE 79 - QG2 ILE 9 5.12 +/- 1.70 11.924% * 8.5783% (0.17 1.0 10.00 5.98 42.95) = 5.703% kept T QB MET 18 - QG2 ILE 9 4.24 +/- 0.97 5.659% * 7.4411% (0.15 1.0 10.00 3.41 36.38) = 2.348% kept HG3 GLN 49 - QG2 ILE 79 6.03 +/- 0.81 1.532% * 1.6400% (0.36 1.0 1.00 1.84 3.82) = 0.140% kept HG3 MET 46 - QG2 ILE 79 6.94 +/- 1.29 2.250% * 0.6450% (0.82 1.0 1.00 0.31 0.02) = 0.081% T QB MET 18 - QG2 ILE 79 6.16 +/- 1.14 2.265% * 0.3806% (0.76 1.0 10.00 0.02 0.02) = 0.048% HG3 MET 46 - QG2 ILE 9 7.32 +/- 2.11 3.217% * 0.1900% (0.16 1.0 1.00 0.47 0.34) = 0.034% T HB3 MET 26 - QG2 ILE 79 8.28 +/- 1.16 0.601% * 0.1322% (0.26 1.0 10.00 0.02 0.02) = 0.004% HG3 GLU- 60 - QG2 ILE 79 7.82 +/- 1.46 0.899% * 0.0466% (0.93 1.0 1.00 0.02 0.02) = 0.002% HB3 LYS+ 34 - QG2 ILE 79 7.75 +/- 1.17 0.754% * 0.0381% (0.76 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 19 - QG2 ILE 79 8.60 +/- 1.51 1.480% * 0.0178% (0.36 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - QG2 ILE 79 15.12 +/- 4.22 0.226% * 0.0439% (0.87 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - QG2 ILE 9 8.85 +/- 3.04 1.239% * 0.0074% (0.15 1.0 1.00 0.02 0.02) = 0.001% T HB3 MET 26 - QG2 ILE 9 11.33 +/- 2.59 0.262% * 0.0258% (0.05 1.0 10.00 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 79 14.94 +/- 2.94 0.122% * 0.0269% (0.54 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - QG2 ILE 9 10.89 +/- 2.30 0.339% * 0.0091% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 79 15.96 +/- 3.16 0.096% * 0.0307% (0.61 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 79 17.74 +/- 5.28 0.114% * 0.0250% (0.50 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - QG2 ILE 9 15.79 +/- 4.23 0.540% * 0.0053% (0.10 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - QG2 ILE 9 15.53 +/- 4.99 0.325% * 0.0086% (0.17 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - QG2 ILE 9 8.87 +/- 1.83 0.700% * 0.0035% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB2 GLU- 19 - QG2 ILE 9 8.25 +/- 1.06 0.570% * 0.0035% (0.07 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - QG2 ILE 9 16.71 +/- 4.46 0.134% * 0.0060% (0.12 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 79 42.88 +/-10.79 0.013% * 0.0412% (0.82 1.0 1.00 0.02 0.02) = 0.000% QG MET 102 - QG2 ILE 9 18.29 +/- 5.79 0.092% * 0.0049% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - QG2 ILE 9 43.95 +/-10.51 0.008% * 0.0081% (0.16 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 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 = 0.661, support = 2.02, residual support = 8.08: T HB2 LEU 50 - QG2 ILE 79 4.72 +/- 1.25 12.345% * 53.8441% (0.69 10.00 2.39 10.51) = 76.646% kept T HB3 MET 46 - QG2 ILE 79 7.02 +/- 1.04 4.006% * 17.5660% (0.85 10.00 0.53 0.02) = 8.113% kept T HB3 MET 46 - QG2 ILE 9 7.29 +/- 2.24 5.842% * 6.1909% (0.17 10.00 0.95 0.34) = 4.170% kept HG LEU 35 - QG2 ILE 79 5.31 +/- 2.90 13.084% * 1.8450% (0.94 1.00 0.50 0.02) = 2.784% kept T HB VAL 82 - QG2 ILE 79 7.85 +/- 0.80 1.979% * 11.0859% (0.19 10.00 1.51 0.15) = 2.530% kept HB2 LEU 35 - QG2 ILE 79 6.00 +/- 2.47 7.379% * 1.6613% (0.94 1.00 0.45 0.02) = 1.414% kept HG2 LYS+ 32 - QG2 ILE 79 7.18 +/- 2.35 3.487% * 3.4016% (0.79 1.00 1.10 0.29) = 1.368% kept T HB VAL 82 - QG2 ILE 9 8.26 +/- 1.83 4.209% * 2.5913% (0.04 10.00 1.81 0.02) = 1.258% kept HG LEU 35 - QG2 ILE 9 5.67 +/- 3.40 13.780% * 0.4181% (0.18 1.00 0.58 0.18) = 0.664% kept HB2 LEU 35 - QG2 ILE 9 6.14 +/- 3.42 11.173% * 0.4107% (0.18 1.00 0.57 0.18) = 0.529% kept QB LYS+ 32 - QG2 ILE 79 6.03 +/- 2.53 5.657% * 0.6076% (0.19 1.00 0.83 0.29) = 0.396% kept HG3 PRO 17 - QG2 ILE 9 7.63 +/- 2.14 4.663% * 0.1191% (0.03 1.00 0.94 0.41) = 0.064% HG2 LYS+ 32 - QG2 ILE 9 9.40 +/- 3.42 1.724% * 0.1235% (0.15 1.00 0.20 0.02) = 0.025% T HB2 LEU 50 - QG2 ILE 9 9.18 +/- 2.11 1.949% * 0.1053% (0.13 10.00 0.02 0.02) = 0.024% QB LYS+ 32 - QG2 ILE 9 7.62 +/- 3.36 6.992% * 0.0168% (0.04 1.00 0.12 0.02) = 0.014% HG3 PRO 17 - QG2 ILE 79 8.92 +/- 1.62 1.731% * 0.0130% (0.17 1.00 0.02 0.02) = 0.003% Distance limit 3.84 A violated in 0 structures by 0.01 A, kept. Peak 2577 (4.85, 0.83, 59.02 ppm): 10 chemical-shift based assignments, quality = 0.906, support = 6.58, residual support = 226.1: O T HA ILE 79 - QG2 ILE 79 2.59 +/- 0.24 50.300% * 74.1524% (0.94 10.0 10.00 6.89 241.44) = 92.201% kept HA THR 10 - QG2 ILE 79 5.05 +/- 1.56 18.955% * 8.8513% (0.85 1.0 1.00 2.64 44.68) = 4.148% kept T HA ILE 79 - QG2 ILE 9 6.41 +/- 1.71 7.486% * 14.4967% (0.18 1.0 10.00 2.98 42.95) = 2.683% kept HA THR 10 - QG2 ILE 9 4.32 +/- 0.82 16.763% * 2.3286% (0.17 1.0 1.00 3.55 51.84) = 0.965% kept HA ASP- 83 - QG2 ILE 79 9.42 +/- 0.61 1.182% * 0.0424% (0.54 1.0 1.00 0.02 0.02) = 0.001% HA ASN 12 - QG2 ILE 79 9.20 +/- 0.81 1.221% * 0.0335% (0.42 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 54 - QG2 ILE 79 13.37 +/- 0.91 0.373% * 0.0671% (0.85 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 83 - QG2 ILE 9 9.35 +/- 1.76 1.693% * 0.0083% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ASN 12 - QG2 ILE 9 8.76 +/- 1.11 1.722% * 0.0066% (0.08 1.0 1.00 0.02 0.29) = 0.000% HA ASP- 54 - QG2 ILE 9 15.80 +/- 2.67 0.305% * 0.0131% (0.17 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.649, support = 2.77, residual support = 12.8: T HA ALA 81 - QG2 ILE 79 4.45 +/- 0.33 29.275% * 68.7214% (0.57 10.00 2.42 14.08) = 69.875% kept HA LEU 50 - QG2 ILE 79 4.19 +/- 0.86 33.066% * 22.3982% (0.94 1.00 3.96 10.51) = 25.724% kept T HA ALA 81 - QG2 ILE 9 6.33 +/- 1.52 14.730% * 8.2414% (0.11 10.00 1.23 5.75) = 4.217% kept T HA TYR 22 - QG2 ILE 79 7.05 +/- 0.96 8.581% * 0.3497% (0.29 10.00 0.02 1.11) = 0.104% kept T HA LEU 50 - QG2 ILE 9 8.09 +/- 1.99 8.613% * 0.2210% (0.18 10.00 0.02 0.02) = 0.066% T HA TYR 22 - QG2 ILE 9 9.17 +/- 2.04 5.735% * 0.0684% (0.06 10.00 0.02 8.27) = 0.014% Distance limit 4.24 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 = 0.6, support = 4.54, residual support = 62.0: T HA ILE 9 - QG2 ILE 79 3.96 +/- 1.20 31.445% * 83.6471% (0.79 1.0 10.00 4.19 42.95) = 70.116% kept O T HA ILE 9 - QG2 ILE 9 2.40 +/- 0.31 68.555% * 16.3529% (0.15 10.0 10.00 5.37 106.78) = 29.884% kept Distance limit 3.27 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 = 0.91, support = 6.34, residual support = 226.6: O T HA ILE 79 - HB ILE 79 2.96 +/- 0.06 58.283% * 71.2176% (0.93 10.0 10.00 6.63 241.44) = 92.402% kept HA THR 10 - HB ILE 79 6.77 +/- 1.55 12.035% * 10.3037% (0.84 1.0 1.00 3.20 44.68) = 2.760% kept HA THR 10 - HB ILE 9 5.15 +/- 0.56 12.899% * 8.6363% (0.50 1.0 1.00 4.48 51.84) = 2.480% kept T HA ILE 79 - HB ILE 9 7.02 +/- 2.07 11.302% * 9.3331% (0.56 1.0 10.00 0.44 42.95) = 2.348% kept T HA ASN 12 - HB ILE 79 12.22 +/- 1.03 0.892% * 0.3221% (0.42 1.0 10.00 0.02 0.02) = 0.006% HA ASP- 83 - HB ILE 9 11.31 +/- 1.68 1.565% * 0.0243% (0.32 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 54 - HB ILE 79 15.05 +/- 0.91 0.470% * 0.0644% (0.84 1.0 1.00 0.02 0.02) = 0.001% HA ASN 12 - HB ILE 9 10.31 +/- 0.88 1.524% * 0.0193% (0.25 1.0 1.00 0.02 0.29) = 0.001% HA ASP- 83 - HB ILE 79 13.10 +/- 0.74 0.706% * 0.0407% (0.53 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 54 - HB ILE 9 18.40 +/- 2.92 0.324% * 0.0385% (0.50 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.771, support = 6.24, residual support = 218.2: O T HB ILE 79 - HG12 ILE 79 2.52 +/- 0.25 31.478% * 67.9453% (0.86 10.0 10.00 6.46 241.44) = 86.935% kept T HB ILE 79 - HG13 ILE 9 5.80 +/- 1.52 10.056% * 17.7813% (0.23 1.0 10.00 5.28 42.95) = 7.268% kept O T HB ILE 9 - HG13 ILE 9 2.69 +/- 0.29 25.813% * 3.9237% (0.05 10.0 10.00 4.59 106.78) = 4.117% kept QB MET 18 - HG13 ILE 9 4.55 +/- 1.51 12.249% * 1.8646% (0.25 1.0 1.00 1.92 36.38) = 0.928% kept T HB ILE 79 - HG2 ARG+ 78 6.36 +/- 0.87 2.258% * 6.4979% (0.08 1.0 10.00 5.52 79.09) = 0.596% kept T HB ILE 9 - HG2 ARG+ 78 8.22 +/- 2.41 2.884% * 1.1313% (0.02 1.0 10.00 1.58 3.21) = 0.133% kept T HB ILE 9 - HG12 ILE 79 7.52 +/- 1.62 1.637% * 0.1499% (0.19 1.0 10.00 0.02 42.95) = 0.010% QB MET 18 - HG12 ILE 79 8.62 +/- 1.07 0.850% * 0.0743% (0.94 1.0 1.00 0.02 0.02) = 0.003% HG3 GLU- 60 - HG12 ILE 79 10.75 +/- 2.23 1.368% * 0.0429% (0.54 1.0 1.00 0.02 0.02) = 0.002% HG3 GLN 49 - HG12 ILE 79 8.87 +/- 0.87 0.802% * 0.0657% (0.83 1.0 1.00 0.02 3.82) = 0.002% HG3 MET 46 - HG12 ILE 79 11.10 +/- 1.68 0.653% * 0.0284% (0.36 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - HG12 ILE 79 19.34 +/- 5.75 0.218% * 0.0679% (0.86 1.0 1.00 0.02 0.02) = 0.001% HB3 LYS+ 34 - HG12 ILE 79 9.97 +/- 1.46 0.626% * 0.0234% (0.30 1.0 1.00 0.02 0.02) = 0.001% QB LYS+ 99 - HG13 ILE 9 18.76 +/- 6.82 0.684% * 0.0178% (0.23 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG2 ARG+ 78 8.72 +/- 1.99 1.756% * 0.0063% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG13 ILE 9 19.19 +/- 5.67 0.484% * 0.0194% (0.25 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG13 ILE 9 10.18 +/- 3.47 1.242% * 0.0061% (0.08 1.0 1.00 0.02 0.02) = 0.000% HG3 GLN 49 - HG13 ILE 9 11.50 +/- 2.15 0.434% * 0.0172% (0.22 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG12 ILE 79 18.93 +/- 3.94 0.098% * 0.0743% (0.94 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG13 ILE 9 9.75 +/- 2.46 0.844% * 0.0074% (0.09 1.0 1.00 0.02 0.34) = 0.000% HB VAL 97 - HG12 ILE 79 20.44 +/- 4.31 0.077% * 0.0756% (0.96 1.0 1.00 0.02 0.02) = 0.000% QB MET 18 - HG2 ARG+ 78 8.84 +/- 1.23 0.811% * 0.0071% (0.09 1.0 1.00 0.02 0.02) = 0.000% QB LYS+ 99 - HG2 ARG+ 78 21.07 +/- 6.72 0.518% * 0.0065% (0.08 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG13 ILE 9 20.23 +/- 5.97 0.143% * 0.0198% (0.25 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG13 ILE 9 13.87 +/- 2.24 0.229% * 0.0112% (0.14 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HG12 ILE 79 13.66 +/- 0.97 0.200% * 0.0103% (0.13 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG12 ILE 79 52.47 +/-14.13 0.021% * 0.0717% (0.91 1.0 1.00 0.02 0.02) = 0.000% HG3 GLU- 60 - HG2 ARG+ 78 12.69 +/- 1.84 0.326% * 0.0041% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB VAL 97 - HG2 ARG+ 78 22.50 +/- 5.05 0.098% * 0.0072% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 46 - HG2 ARG+ 78 13.75 +/- 1.67 0.208% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG MET 96 - HG2 ARG+ 78 21.12 +/- 4.42 0.078% * 0.0071% (0.09 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HG2 ARG+ 78 10.25 +/- 1.12 0.560% * 0.0010% (0.01 1.0 1.00 0.02 0.02) = 0.000% HB2 GLN 56 - HG13 ILE 9 17.26 +/- 2.79 0.142% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 34 - HG2 ARG+ 78 16.16 +/- 1.67 0.126% * 0.0022% (0.03 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG13 ILE 9 52.78 +/-12.97 0.008% * 0.0188% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB VAL 114 - HG2 ARG+ 78 54.25 +/-14.74 0.017% * 0.0069% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.602, support = 5.15, residual support = 137.0: O T QG2 ILE 79 - HG12 ILE 79 2.64 +/- 0.35 11.295% * 21.0975% (0.83 10.0 10.00 6.66 241.44) = 37.107% kept O T QD1 ILE 9 - HG13 ILE 9 2.14 +/- 0.01 19.990% * 6.2390% (0.25 10.0 10.00 4.67 106.78) = 19.421% kept T QD1 ILE 9 - HG12 ILE 79 6.30 +/- 1.68 3.928% * 23.8403% (0.94 1.0 10.00 3.00 42.95) = 14.581% kept O T QG2 ILE 9 - HG13 ILE 9 2.49 +/- 0.23 14.321% * 6.3651% (0.25 10.0 10.00 4.71 106.78) = 14.195% kept T QG2 ILE 9 - HG12 ILE 79 6.73 +/- 1.65 1.505% * 24.3219% (0.96 1.0 10.00 4.93 42.95) = 5.699% kept T QG2 ILE 79 - HG13 ILE 9 5.09 +/- 1.37 5.844% * 5.5212% (0.22 1.0 10.00 4.92 42.95) = 5.025% kept T QD1 ILE 9 - HG2 ARG+ 78 7.02 +/- 2.56 4.873% * 2.2800% (0.09 1.0 10.00 2.37 3.21) = 1.730% kept T QG2 ILE 9 - HG2 ARG+ 78 7.19 +/- 2.50 3.746% * 2.3260% (0.09 1.0 10.00 3.55 3.21) = 1.357% kept QG2 THR 10 - HG12 ILE 79 7.95 +/- 1.16 0.548% * 4.6431% (0.69 1.0 1.00 5.33 44.68) = 0.396% kept T QG2 ILE 79 - HG2 ARG+ 78 6.35 +/- 0.95 0.983% * 2.0176% (0.08 1.0 10.00 6.11 79.09) = 0.309% kept QG2 THR 10 - HG13 ILE 9 6.68 +/- 0.85 0.811% * 1.1558% (0.18 1.0 1.00 5.07 51.84) = 0.146% kept QD1 LEU 7 - HG12 ILE 79 2.36 +/- 0.63 19.708% * 0.0054% (0.21 1.0 1.00 0.02 0.19) = 0.017% QD1 LEU 68 - HG12 ILE 79 5.32 +/- 1.46 2.147% * 0.0195% (0.77 1.0 1.00 0.02 0.02) = 0.007% QD1 LEU 50 - HG12 ILE 79 5.28 +/- 1.18 2.655% * 0.0100% (0.40 1.0 1.00 0.02 10.51) = 0.004% QG2 VAL 39 - HG13 ILE 9 9.01 +/- 3.21 2.445% * 0.0064% (0.25 1.0 1.00 0.02 0.02) = 0.002% HG LEU 71 - HG12 ILE 79 10.07 +/- 1.01 0.204% * 0.0177% (0.70 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 84 - HG12 ILE 79 11.43 +/- 1.04 0.153% * 0.0218% (0.86 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HG12 ILE 79 12.46 +/- 1.80 0.124% * 0.0243% (0.96 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG12 ILE 79 13.16 +/- 1.16 0.098% * 0.0243% (0.96 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HG13 ILE 9 10.30 +/- 3.07 0.435% * 0.0046% (0.18 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HG12 ILE 79 13.11 +/- 1.73 0.100% * 0.0177% (0.70 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HG13 ILE 9 9.56 +/- 1.93 0.316% * 0.0051% (0.20 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HG13 ILE 9 6.84 +/- 1.07 0.771% * 0.0014% (0.06 1.0 1.00 0.02 1.83) = 0.000% QD1 LEU 50 - HG13 ILE 9 10.55 +/- 2.43 0.415% * 0.0026% (0.10 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 78 8.11 +/- 1.78 0.556% * 0.0017% (0.07 1.0 1.00 0.02 1.70) = 0.000% QG2 VAL 84 - HG13 ILE 9 11.45 +/- 1.68 0.161% * 0.0057% (0.23 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG13 ILE 9 12.94 +/- 1.60 0.111% * 0.0064% (0.25 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HG2 ARG+ 78 7.27 +/- 1.20 0.679% * 0.0010% (0.04 1.0 1.00 0.02 8.78) = 0.000% QD1 LEU 68 - HG2 ARG+ 78 11.18 +/- 1.59 0.166% * 0.0019% (0.07 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 9 15.56 +/- 2.21 0.061% * 0.0046% (0.18 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HG2 ARG+ 78 7.53 +/- 0.66 0.488% * 0.0005% (0.02 1.0 1.00 0.02 5.54) = 0.000% QG2 VAL 84 - HG2 ARG+ 78 13.32 +/- 1.76 0.100% * 0.0021% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - HG2 ARG+ 78 14.29 +/- 2.76 0.089% * 0.0023% (0.09 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - HG2 ARG+ 78 15.10 +/- 1.54 0.066% * 0.0023% (0.09 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 ARG+ 78 15.49 +/- 1.85 0.059% * 0.0017% (0.07 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HG2 ARG+ 78 16.60 +/- 1.98 0.049% * 0.0017% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.68 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 = 0.716, support = 6.1, residual support = 228.7: O T QD1 ILE 79 - HG12 ILE 79 2.14 +/- 0.01 38.616% * 62.5602% (0.73 10.0 10.00 6.31 241.44) = 94.088% kept QG2 VAL 73 - HG12 ILE 79 3.43 +/- 0.95 17.292% * 4.0221% (0.70 1.0 1.00 1.35 3.22) = 2.709% kept T QD1 ILE 79 - HG13 ILE 9 6.81 +/- 1.37 3.147% * 16.3720% (0.19 1.0 10.00 3.60 42.95) = 2.007% kept T QD1 ILE 79 - HG2 ARG+ 78 6.42 +/- 1.01 1.810% * 5.9829% (0.07 1.0 10.00 5.62 79.09) = 0.422% kept QG2 THR 10 - HG12 ILE 79 7.95 +/- 1.16 1.144% * 7.9826% (0.35 1.0 1.00 5.33 44.68) = 0.356% kept QG2 ILE 48 - HG12 ILE 79 4.85 +/- 1.52 6.240% * 0.6225% (0.33 1.0 1.00 0.45 0.02) = 0.151% kept QG2 THR 10 - HG13 ILE 9 6.68 +/- 0.85 1.679% * 1.9870% (0.09 1.0 1.00 5.07 51.84) = 0.130% kept QD2 LEU 35 - HG13 ILE 9 5.64 +/- 3.45 16.644% * 0.1956% (0.10 1.0 1.00 0.44 0.18) = 0.127% kept QD2 LEU 35 - HG12 ILE 79 7.32 +/- 2.45 5.405% * 0.0337% (0.40 1.0 1.00 0.02 0.02) = 0.007% QD1 LEU 57 - HG12 ILE 79 9.69 +/- 0.96 0.474% * 0.0626% (0.73 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 4 - HG12 ILE 79 10.23 +/- 0.83 0.386% * 0.0626% (0.73 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 73 - HG13 ILE 9 9.05 +/- 1.51 0.752% * 0.0156% (0.18 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HG12 ILE 79 10.67 +/- 0.81 0.333% * 0.0253% (0.30 1.0 1.00 0.02 0.15) = 0.000% QG2 ILE 48 - HG13 ILE 9 8.67 +/- 1.88 1.135% * 0.0073% (0.09 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HG13 ILE 9 12.48 +/- 2.00 0.294% * 0.0164% (0.19 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 57 - HG2 ARG+ 78 8.93 +/- 1.39 0.719% * 0.0060% (0.07 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 73 - HG2 ARG+ 78 8.54 +/- 1.20 0.685% * 0.0057% (0.07 1.0 1.00 0.02 0.78) = 0.000% QG1 VAL 82 - HG13 ILE 9 10.27 +/- 1.64 0.484% * 0.0066% (0.08 1.0 1.00 0.02 0.02) = 0.000% QG2 THR 10 - HG2 ARG+ 78 8.11 +/- 1.78 1.077% * 0.0029% (0.03 1.0 1.00 0.02 1.70) = 0.000% QG2 VAL 4 - HG13 ILE 9 12.96 +/- 1.17 0.185% * 0.0164% (0.19 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 48 - HG2 ARG+ 78 9.04 +/- 1.20 0.574% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 35 - HG2 ARG+ 78 10.90 +/- 3.02 0.458% * 0.0032% (0.04 1.0 1.00 0.02 0.02) = 0.000% QG1 VAL 82 - HG2 ARG+ 78 10.46 +/- 1.22 0.358% * 0.0024% (0.03 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HG2 ARG+ 78 15.03 +/- 0.77 0.110% * 0.0060% (0.07 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.07 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 = 0.945, support = 6.52, residual support = 240.7: T HA ILE 79 - QD1 ILE 79 2.42 +/- 0.65 86.454% * 96.6528% (0.95 10.00 6.54 241.44) = 99.635% kept HA THR 10 - QD1 ILE 79 7.05 +/- 1.35 9.670% * 3.1370% (0.65 1.00 0.95 44.68) = 0.362% kept HA ASP- 83 - QD1 ILE 79 11.33 +/- 0.90 1.295% * 0.0853% (0.84 1.00 0.02 0.02) = 0.001% HA ASP- 54 - QD1 ILE 79 11.85 +/- 1.18 1.067% * 0.1022% (1.00 1.00 0.02 0.02) = 0.001% HA ASN 12 - QD1 ILE 79 11.24 +/- 0.90 1.515% * 0.0227% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.03 A, kept. Peak 2587 (5.21, 0.71, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.636, support = 3.93, residual support = 10.6: HA LEU 50 - QD1 ILE 79 3.02 +/- 0.97 83.009% * 89.4943% (0.65 3.98 10.51) = 97.654% kept HA ALA 81 - QD1 ILE 79 6.21 +/- 0.83 16.991% * 10.5057% (0.18 1.73 14.08) = 2.346% kept Distance limit 4.21 A violated in 0 structures by 0.09 A, kept. Peak 2588 (4.87, 1.28, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.468, support = 6.43, residual support = 241.4: O T HA ILE 79 - HG13 ILE 79 2.98 +/- 0.43 88.270% * 99.5647% (0.47 10.0 10.00 6.43 241.44) = 99.991% kept HA GLU- 60 - HG13 ILE 79 8.90 +/- 1.43 4.798% * 0.0569% (0.27 1.0 1.00 0.02 0.02) = 0.003% HA THR 10 - HG13 ILE 79 8.62 +/- 1.42 5.008% * 0.0405% (0.19 1.0 1.00 0.02 44.68) = 0.002% HA ASP- 83 - HG13 ILE 79 14.51 +/- 0.69 0.946% * 0.1974% (0.93 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 54 - HG13 ILE 79 13.91 +/- 1.38 0.977% * 0.1405% (0.66 1.0 1.00 0.02 0.02) = 0.002% Distance limit 3.97 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 = 0.685, support = 6.2, residual support = 225.3: O T HA ILE 79 - HG12 ILE 79 3.19 +/- 0.61 49.994% * 70.1298% (0.73 10.0 10.00 6.43 241.44) = 91.323% kept T HA ILE 79 - HG13 ILE 9 7.66 +/- 1.96 10.453% * 18.3530% (0.19 1.0 10.00 3.13 42.95) = 4.997% kept T HA ILE 79 - HG2 ARG+ 78 5.27 +/- 1.14 16.854% * 6.7068% (0.07 1.0 10.00 5.16 79.09) = 2.944% kept HA THR 10 - HG13 ILE 9 6.42 +/- 0.60 7.521% * 1.9055% (0.10 1.0 1.00 3.86 51.84) = 0.373% kept HA THR 10 - HG12 ILE 79 8.69 +/- 1.60 5.149% * 2.6643% (0.40 1.0 1.00 1.41 44.68) = 0.357% kept HA ASP- 83 - HG12 ILE 79 14.27 +/- 0.85 0.706% * 0.0899% (0.94 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 54 - HG12 ILE 79 14.44 +/- 1.16 0.660% * 0.0847% (0.89 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 83 - HG13 ILE 9 12.37 +/- 1.99 1.189% * 0.0235% (0.25 1.0 1.00 0.02 0.02) = 0.001% HA THR 10 - HG2 ARG+ 78 8.24 +/- 1.71 4.629% * 0.0036% (0.04 1.0 1.00 0.02 1.70) = 0.000% HA ASP- 54 - HG2 ARG+ 78 11.22 +/- 1.50 1.860% * 0.0081% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HG13 ILE 9 18.73 +/- 3.19 0.488% * 0.0222% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 83 - HG2 ARG+ 78 15.69 +/- 1.40 0.498% * 0.0086% (0.09 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.329, support = 5.2, residual support = 62.3: T HA ARG+ 78 - HG12 ILE 79 5.30 +/- 0.51 19.980% * 73.6738% (0.47 1.0 10.00 6.16 79.09) = 63.573% kept T HA ARG+ 78 - HG13 ILE 9 7.56 +/- 2.60 22.856% * 19.2805% (0.12 1.0 10.00 2.43 3.21) = 19.032% kept O T HA ARG+ 78 - HG2 ARG+ 78 3.50 +/- 0.29 57.164% * 7.0458% (0.04 10.0 10.00 4.74 65.56) = 17.395% kept Distance limit 4.29 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 = 0.223, support = 8.51, residual support = 120.1: HN HIS 80 - QG2 ILE 79 2.74 +/- 0.46 49.590% * 39.0099% (0.21 8.60 47.84) = 57.472% kept HN ILE 79 - QG2 ILE 79 3.55 +/- 0.24 26.244% * 48.3500% (0.26 8.54 241.44) = 37.698% kept HN ILE 79 - QG2 ILE 9 5.60 +/- 1.60 13.888% * 9.0485% (0.05 8.17 42.95) = 3.733% kept HN HIS 80 - QG2 ILE 9 6.19 +/- 1.89 10.278% * 3.5916% (0.04 4.05 0.89) = 1.097% kept Distance limit 3.40 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 = 0.428, support = 5.16, residual support = 13.4: HN ALA 81 - QG2 ILE 79 4.08 +/- 0.46 47.443% * 86.8598% (0.46 5.32 14.08) = 91.403% kept HN ALA 81 - QG2 ILE 9 5.09 +/- 1.66 33.547% * 11.3429% (0.09 3.55 5.75) = 8.440% kept HN VAL 84 - QG2 ILE 9 9.92 +/- 1.64 4.385% * 0.7998% (0.08 0.30 0.02) = 0.078% HN SER 67 - QG2 ILE 79 11.20 +/- 1.45 3.514% * 0.5128% (0.72 0.02 0.02) = 0.040% HN VAL 84 - QG2 ILE 79 9.34 +/- 0.70 4.976% * 0.2759% (0.39 0.02 0.02) = 0.030% HN THR 85 - QG2 ILE 79 11.49 +/- 0.62 2.459% * 0.0908% (0.13 0.02 0.02) = 0.005% HN SER 67 - QG2 ILE 9 15.17 +/- 2.05 1.055% * 0.1003% (0.14 0.02 0.02) = 0.002% HN THR 85 - QG2 ILE 9 11.64 +/- 1.74 2.621% * 0.0178% (0.03 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 0 structures by 0.09 A, kept. Peak 2593 (9.47, 0.83, 59.02 ppm): 4 chemical-shift based assignments, quality = 0.742, support = 6.24, residual support = 46.5: HN THR 10 - QG2 ILE 79 4.54 +/- 1.11 28.168% * 86.8342% (0.94 6.64 44.68) = 74.108% kept HN THR 10 - QG2 ILE 9 2.62 +/- 0.77 65.569% * 13.0244% (0.18 5.10 51.84) = 25.875% kept HN LYS+ 58 - QG2 ILE 79 7.37 +/- 0.79 4.604% * 0.1183% (0.42 0.02 0.02) = 0.017% HN LYS+ 58 - QG2 ILE 9 11.01 +/- 2.13 1.659% * 0.0231% (0.08 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 0 structures by 0.03 A, kept. Peak 2594 (9.21, 2.02, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.253, support = 7.77, residual support = 219.1: O HN ILE 79 - HB ILE 79 2.35 +/- 0.22 60.931% * 65.6760% (0.26 10.0 7.90 241.44) = 88.678% kept HN HIS 80 - HB ILE 79 4.30 +/- 0.38 14.209% * 21.4508% (0.21 1.0 8.16 47.84) = 6.754% kept HN ILE 79 - HB ILE 9 5.83 +/- 2.03 19.547% * 9.6767% (0.16 1.0 4.93 42.95) = 4.192% kept HN HIS 80 - HB ILE 9 6.90 +/- 2.16 5.312% * 3.1965% (0.13 1.0 2.03 0.89) = 0.376% kept Distance limit 3.33 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 = 0.727, support = 7.43, residual support = 48.6: HN THR 10 - HB ILE 9 3.54 +/- 0.60 66.455% * 32.3086% (0.56 6.68 51.84) = 54.647% kept HN THR 10 - HB ILE 79 6.00 +/- 1.41 26.363% * 67.5744% (0.93 8.35 44.68) = 45.341% kept HN LYS+ 58 - HB ILE 79 9.25 +/- 0.53 4.529% * 0.0732% (0.42 0.02 0.02) = 0.008% HN LYS+ 58 - HB ILE 9 12.82 +/- 2.40 2.653% * 0.0438% (0.25 0.02 0.02) = 0.003% Distance limit 4.26 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 = 0.927, support = 1.57, residual support = 4.01: QD TYR 77 - QD1 ILE 79 4.77 +/- 0.84 38.270% * 72.7075% (0.90 2.07 5.68) = 63.427% kept QD TYR 22 - QD1 ILE 79 3.73 +/- 0.91 59.998% * 26.7249% (0.98 0.70 1.11) = 36.550% kept HD22 ASN 88 - QD1 ILE 79 13.12 +/- 1.57 1.732% * 0.5676% (0.73 0.02 0.02) = 0.022% Distance limit 4.54 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 = 0.251, support = 7.37, residual support = 147.1: HN ILE 79 - QD1 ILE 79 3.84 +/- 0.68 44.022% * 57.2470% (0.28 7.62 241.44) = 51.291% kept HN HIS 80 - QD1 ILE 79 3.46 +/- 0.70 55.978% * 42.7530% (0.22 7.11 47.84) = 48.709% kept Distance limit 3.97 A violated in 0 structures by 0.01 A, kept. Peak 2599 (9.77, 0.71, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 5.95, residual support = 23.8: HN PHE 51 - QD1 ILE 79 4.41 +/- 0.94 100.000% *100.0000% (0.87 5.95 23.76) = 100.000% kept Distance limit 4.93 A violated in 0 structures by 0.20 A, kept. Peak 2600 (9.21, 1.28, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 7.85, residual support = 241.4: HN ILE 79 - HG13 ILE 79 3.30 +/- 0.68 100.000% *100.0000% (0.51 7.85 241.44) = 100.000% kept Distance limit 4.06 A violated in 0 structures by 0.05 A, kept. Peak 2601 (8.68, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.675, support = 6.16, residual support = 49.5: O HN ALA 81 - HA HIS 80 2.22 +/- 0.06 98.665% * 99.8481% (0.68 10.0 6.16 49.52) = 99.999% kept HN SER 67 - HA HIS 80 17.10 +/- 2.00 0.282% * 0.1261% (0.85 1.0 0.02 0.02) = 0.000% HN VAL 84 - HA HIS 80 10.13 +/- 0.29 1.053% * 0.0259% (0.17 1.0 0.02 0.02) = 0.000% Distance limit 3.04 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 = 6.14, residual support = 97.7: O HN HIS 80 - HA HIS 80 2.91 +/- 0.02 97.745% * 99.8765% (0.64 10.0 6.14 97.69) = 99.999% kept HN GLY 76 - HA HIS 80 12.45 +/- 0.33 1.261% * 0.0565% (0.36 1.0 0.02 0.02) = 0.001% HN ASP- 6 - HA HIS 80 13.53 +/- 0.57 0.994% * 0.0669% (0.43 1.0 0.02 0.02) = 0.001% Distance limit 3.88 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 = 4.57, residual support = 19.9: HN THR 10 - HA HIS 80 4.30 +/- 1.99 76.961% * 99.8971% (0.84 4.57 19.90) = 99.969% kept HN LYS+ 58 - HA HIS 80 8.85 +/- 0.74 23.039% * 0.1029% (0.20 0.02 0.15) = 0.031% Distance limit 3.77 A violated in 8 structures by 1.15 A, kept. Peak 2605 (6.99, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 4.36, residual support = 77.3: O T HD2 HIS 80 - HB2 HIS 80 3.02 +/- 0.30 46.286% * 74.3962% (0.88 10.0 10.00 4.88 97.69) = 71.460% kept T QE PHE 51 - HB2 HIS 80 2.89 +/- 0.66 53.714% * 25.6038% (0.30 1.0 10.00 3.07 26.10) = 28.540% kept Distance limit 3.74 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 = 4.29, residual support = 26.1: T QD PHE 51 - HB2 HIS 80 3.96 +/- 0.71 96.233% * 99.7818% (0.20 10.00 4.29 26.10) = 99.991% kept QD TYR 5 - HB2 HIS 80 12.33 +/- 0.86 3.767% * 0.2182% (0.43 1.00 0.02 0.02) = 0.009% Distance limit 4.92 A violated in 0 structures by 0.06 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 12.75 +/- 0.84 100.000% *100.0000% (0.23 10.00 0.02 0.02) = 100.000% kept Distance limit 4.70 A violated in 20 structures by 8.05 A, eliminated. Peak unassigned. Peak 2608 (7.00, 2.60, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.716, support = 3.34, residual support = 45.1: T QE PHE 51 - HB3 HIS 80 2.77 +/- 0.68 64.291% * 60.5077% (0.79 1.0 10.00 2.87 26.10) = 73.394% kept O T HD2 HIS 80 - HB3 HIS 80 3.62 +/- 0.47 35.709% * 39.4923% (0.51 10.0 10.00 4.63 97.69) = 26.606% kept Distance limit 3.78 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 = 5.89, residual support = 97.7: O HN HIS 80 - HB3 HIS 80 3.09 +/- 0.35 97.541% * 99.8765% (0.66 10.0 5.89 97.69) = 99.998% kept HN GLY 76 - HB3 HIS 80 12.91 +/- 0.46 1.422% * 0.0565% (0.37 1.0 0.02 0.02) = 0.001% HN ASP- 6 - HB3 HIS 80 14.39 +/- 0.71 1.037% * 0.0669% (0.44 1.0 0.02 0.02) = 0.001% Distance limit 3.99 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 = 5.94, residual support = 110.2: HN GLN 49 - HB3 HIS 80 4.48 +/- 0.55 96.492% * 99.9321% (0.79 5.94 110.21) = 99.998% kept HN ASN 29 - HB3 HIS 80 15.43 +/- 1.25 3.508% * 0.0679% (0.16 0.02 0.02) = 0.002% Distance limit 4.73 A violated in 0 structures by 0.11 A, kept. Peak 2612 (9.23, 3.31, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 6.61, residual support = 97.7: O HN HIS 80 - HB2 HIS 80 2.50 +/- 0.29 98.660% * 99.8765% (0.65 10.0 6.61 97.69) = 99.999% kept HN GLY 76 - HB2 HIS 80 13.11 +/- 0.41 0.773% * 0.0565% (0.37 1.0 0.02 0.02) = 0.000% HN ASP- 6 - HB2 HIS 80 14.47 +/- 0.57 0.567% * 0.0669% (0.43 1.0 0.02 0.02) = 0.000% Distance limit 4.02 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 = 6.46, residual support = 110.2: HN GLN 49 - HB2 HIS 80 3.32 +/- 0.62 98.053% * 99.9375% (0.77 6.46 110.21) = 99.999% kept HN ASN 29 - HB2 HIS 80 14.24 +/- 1.22 1.947% * 0.0625% (0.16 0.02 0.02) = 0.001% Distance limit 4.79 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 = 0.635, support = 5.68, residual support = 110.2: HB2 GLN 49 - HB3 HIS 80 3.12 +/- 0.79 59.955% * 89.6262% (0.66 5.87 110.21) = 94.765% kept HG2 GLN 49 - HB3 HIS 80 4.56 +/- 1.29 31.824% * 9.2657% (0.18 2.23 110.21) = 5.200% kept HG2 MET 46 - HB3 HIS 80 8.88 +/- 1.04 3.394% * 0.3055% (0.66 0.02 0.37) = 0.018% HB VAL 84 - HB3 HIS 80 11.90 +/- 0.90 1.115% * 0.2552% (0.55 0.02 0.02) = 0.005% HB3 TYR 22 - HB3 HIS 80 12.04 +/- 0.99 1.163% * 0.2213% (0.48 0.02 0.02) = 0.005% QG GLU- 94 - HB3 HIS 80 15.97 +/- 4.03 1.137% * 0.2213% (0.48 0.02 0.02) = 0.004% HG2 GLU- 19 - HB3 HIS 80 12.37 +/- 1.69 1.412% * 0.1049% (0.23 0.02 0.02) = 0.003% Distance limit 4.03 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 = 0.903, support = 4.72, residual support = 109.5: HB3 GLN 49 - HB3 HIS 80 3.63 +/- 0.58 56.896% * 92.9953% (0.91 4.75 110.21) = 99.317% kept HB3 LYS+ 58 - HB3 HIS 80 8.82 +/- 0.96 5.265% * 4.9736% (0.33 0.69 0.15) = 0.492% kept HB2 LEU 57 - HB3 HIS 80 6.84 +/- 1.50 15.881% * 0.3144% (0.73 0.02 0.13) = 0.094% HG2 ARG+ 47 - HB3 HIS 80 7.01 +/- 1.27 13.414% * 0.2540% (0.59 0.02 0.02) = 0.064% QD LYS+ 58 - HB3 HIS 80 10.25 +/- 0.90 3.343% * 0.2382% (0.55 0.02 0.15) = 0.015% QD LYS+ 66 - HB3 HIS 80 14.84 +/- 1.92 1.328% * 0.3892% (0.90 0.02 0.02) = 0.010% HB3 LEU 37 - HB3 HIS 80 18.20 +/- 1.51 0.523% * 0.3280% (0.76 0.02 0.02) = 0.003% HG3 LYS+ 34 - HB3 HIS 80 15.14 +/- 2.10 1.050% * 0.1614% (0.37 0.02 0.02) = 0.003% HB VAL 73 - HB3 HIS 80 11.71 +/- 1.38 2.223% * 0.0606% (0.14 0.02 0.02) = 0.003% QB ARG+ 115 - HB3 HIS 80 49.21 +/-11.74 0.078% * 0.2852% (0.66 0.02 0.02) = 0.000% Distance limit 4.80 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 = 4.29, residual support = 97.7: O T HB3 HIS 80 - HB2 HIS 80 1.75 +/- 0.00 98.224% * 99.4773% (0.87 10.0 10.00 4.29 97.69) = 99.999% kept QG MET 18 - HB2 HIS 80 10.30 +/- 1.57 0.599% * 0.0616% (0.54 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 5 - HB2 HIS 80 12.81 +/- 0.81 0.263% * 0.0995% (0.87 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - HB2 HIS 80 16.26 +/- 4.28 0.227% * 0.1013% (0.89 1.0 1.00 0.02 0.02) = 0.000% QB ASN 29 - HB2 HIS 80 14.02 +/- 1.53 0.262% * 0.0534% (0.47 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 75 - HB2 HIS 80 16.10 +/- 0.59 0.129% * 0.0880% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 6 - HB2 HIS 80 14.83 +/- 0.58 0.165% * 0.0616% (0.54 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 HIS 80 18.66 +/- 4.55 0.132% * 0.0575% (0.50 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.28 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 = 5.87, residual support = 110.2: T HB2 GLN 49 - HB2 HIS 80 1.90 +/- 0.57 94.334% * 99.6963% (0.84 10.00 5.87 110.21) = 99.996% kept HG2 MET 46 - HB2 HIS 80 8.49 +/- 0.98 2.447% * 0.0473% (0.40 1.00 0.02 0.37) = 0.001% HB VAL 84 - HB2 HIS 80 11.00 +/- 1.10 1.030% * 0.0914% (0.77 1.00 0.02 0.02) = 0.001% HB3 TYR 22 - HB2 HIS 80 11.71 +/- 0.97 0.832% * 0.0844% (0.71 1.00 0.02 0.02) = 0.001% HG2 GLU- 19 - HB2 HIS 80 13.27 +/- 1.62 0.728% * 0.0513% (0.43 1.00 0.02 0.02) = 0.000% QG GLU- 94 - HB2 HIS 80 15.47 +/- 3.88 0.629% * 0.0293% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.822, support = 4.86, residual support = 110.1: T HB3 GLN 49 - HB2 HIS 80 2.43 +/- 0.78 64.482% * 98.1545% (0.82 10.00 4.87 110.21) = 99.916% kept HB3 LYS+ 58 - HB2 HIS 80 8.06 +/- 1.00 2.847% * 1.3321% (0.30 1.00 0.75 0.15) = 0.060% HB2 LEU 57 - HB2 HIS 80 6.30 +/- 1.50 11.962% * 0.0559% (0.47 1.00 0.02 0.13) = 0.011% HG2 ARG+ 47 - HB2 HIS 80 6.08 +/- 1.43 14.736% * 0.0399% (0.33 1.00 0.02 0.02) = 0.009% QD LYS+ 66 - HB2 HIS 80 13.66 +/- 2.09 0.712% * 0.1006% (0.84 1.00 0.02 0.02) = 0.001% QD LYS+ 58 - HB2 HIS 80 9.56 +/- 1.02 1.654% * 0.0363% (0.30 1.00 0.02 0.15) = 0.001% HB VAL 73 - HB2 HIS 80 11.02 +/- 1.30 1.141% * 0.0363% (0.30 1.00 0.02 0.02) = 0.001% HB3 LEU 37 - HB2 HIS 80 17.99 +/- 1.49 0.265% * 0.1054% (0.88 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HB2 HIS 80 14.71 +/- 2.07 0.628% * 0.0210% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - HB2 HIS 80 16.00 +/- 1.78 0.382% * 0.0328% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - HB2 HIS 80 15.31 +/- 1.79 0.503% * 0.0210% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - HB2 HIS 80 14.90 +/- 1.69 0.557% * 0.0164% (0.14 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - HB2 HIS 80 48.91 +/-11.49 0.129% * 0.0477% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 4.60 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 = 0.708, support = 4.37, residual support = 43.5: HA ILE 79 - HB2 HIS 80 4.42 +/- 0.30 60.226% * 64.9228% (0.68 4.90 47.84) = 85.203% kept HA THR 10 - HB2 HIS 80 6.26 +/- 0.81 25.734% * 22.7525% (0.88 1.33 19.90) = 12.759% kept HA ASN 12 - HB2 HIS 80 9.15 +/- 1.24 7.702% * 12.0422% (0.71 0.87 9.02) = 2.021% kept HA ASP- 54 - HB2 HIS 80 13.93 +/- 1.39 2.055% * 0.1961% (0.50 0.02 0.02) = 0.009% HA ASP- 83 - HB2 HIS 80 10.82 +/- 0.60 4.282% * 0.0864% (0.22 0.02 0.02) = 0.008% Distance limit 5.01 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 = 4.29, residual support = 97.7: O T HB2 HIS 80 - HB3 HIS 80 1.75 +/- 0.00 98.666% * 99.6667% (0.89 10.0 10.00 4.29 97.69) = 99.999% kept QB TYR 77 - HB3 HIS 80 8.26 +/- 0.54 0.982% * 0.0738% (0.66 1.0 1.00 0.02 0.02) = 0.001% T HA ARG+ 74 - HB3 HIS 80 14.16 +/- 1.08 0.199% * 0.1781% (0.16 1.0 10.00 0.02 0.02) = 0.000% HD2 ARG+ 74 - HB3 HIS 80 15.61 +/- 1.30 0.152% * 0.0814% (0.73 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 23.8: HA ILE 48 - HA ALA 81 3.50 +/- 1.01 89.068% * 99.2253% (0.57 4.26 23.83) = 99.943% kept HA GLU- 19 - HA ALA 81 12.15 +/- 1.66 7.950% * 0.5560% (0.68 0.02 0.02) = 0.050% HA ASP- 6 - HA ALA 81 14.20 +/- 0.71 2.981% * 0.2186% (0.27 0.02 0.02) = 0.007% Distance limit 3.86 A violated in 1 structures by 0.25 A, kept. Peak 2622 (1.82, 5.24, 50.28 ppm): 8 chemical-shift based assignments, quality = 0.362, support = 2.65, residual support = 12.0: T HB VAL 82 - HA ALA 81 4.83 +/- 0.51 24.360% * 33.7852% (0.16 10.00 3.61 19.79) = 59.328% kept HB3 MET 46 - HA ALA 81 5.13 +/- 0.92 22.253% * 13.4448% (0.70 1.00 1.76 0.98) = 21.567% kept T HB2 LEU 50 - HA ALA 81 8.88 +/- 1.26 4.153% * 46.4880% (0.57 10.00 0.75 0.02) = 13.916% kept HG LEU 35 - HA ALA 81 7.87 +/- 3.13 12.102% * 4.4824% (0.78 1.00 0.53 0.11) = 3.910% kept HB2 LEU 35 - HA ALA 81 7.78 +/- 2.61 10.099% * 1.5934% (0.78 1.00 0.19 0.11) = 1.160% kept HG2 LYS+ 32 - HA ALA 81 8.66 +/- 2.65 6.874% * 0.1426% (0.65 1.00 0.02 0.02) = 0.071% QB LYS+ 32 - HA ALA 81 6.53 +/- 2.95 15.449% * 0.0338% (0.16 1.00 0.02 0.02) = 0.038% HG3 PRO 17 - HA ALA 81 12.15 +/- 2.45 4.712% * 0.0299% (0.14 1.00 0.02 0.02) = 0.010% Distance limit 4.52 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 = 0.689, support = 2.49, residual support = 21.9: T QG2 ILE 79 - HA ALA 81 4.45 +/- 0.33 14.945% * 59.2234% (0.77 10.00 2.42 14.08) = 59.435% kept QG2 THR 10 - HA ALA 81 3.13 +/- 0.62 37.338% * 8.1851% (0.54 1.00 3.95 60.85) = 20.522% kept T QG2 ILE 9 - HA ALA 81 6.33 +/- 1.52 9.048% * 28.3246% (0.60 10.00 1.23 5.75) = 17.209% kept QG2 VAL 84 - HA ALA 81 5.47 +/- 0.93 10.465% * 3.0864% (0.76 1.00 1.06 0.02) = 2.169% kept QD1 ILE 9 - HA ALA 81 6.84 +/- 2.11 11.959% * 0.7577% (0.51 1.00 0.39 5.75) = 0.609% kept T QD1 LEU 68 - HA ALA 81 10.31 +/- 1.20 1.315% * 0.2268% (0.29 10.00 0.02 0.02) = 0.020% QG1 VAL 84 - HA ALA 81 7.22 +/- 0.98 6.138% * 0.0439% (0.57 1.00 0.02 0.02) = 0.018% QD2 LEU 61 - HA ALA 81 7.59 +/- 2.12 5.085% * 0.0248% (0.32 1.00 0.02 0.02) = 0.008% QG2 VAL 39 - HA ALA 81 8.99 +/- 2.26 2.274% * 0.0484% (0.63 1.00 0.02 0.02) = 0.007% HG LEU 71 - HA ALA 81 12.95 +/- 1.70 0.635% * 0.0603% (0.78 1.00 0.02 0.02) = 0.003% QD2 LEU 37 - HA ALA 81 11.84 +/- 1.37 0.797% * 0.0186% (0.24 1.00 0.02 0.02) = 0.001% Distance limit 4.13 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 = 0.631, support = 6.32, residual support = 25.7: T QD1 ILE 48 - HA ALA 81 3.16 +/- 1.06 49.203% * 94.5293% (0.65 10.00 6.44 23.83) = 94.924% kept QG2 THR 10 - HA ALA 81 3.13 +/- 0.62 46.277% * 5.3637% (0.19 1.00 3.95 60.85) = 5.066% kept QD1 LEU 31 - HA ALA 81 7.13 +/- 1.45 4.520% * 0.1071% (0.74 1.00 0.02 0.02) = 0.010% Distance limit 3.28 A violated in 0 structures by 0.02 A, kept. Peak 2625 (0.83, 4.30, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.64, support = 2.58, residual support = 11.3: QG2 THR 10 - HA VAL 82 3.28 +/- 1.00 44.658% * 29.3237% (0.58 3.13 13.65) = 65.060% kept QG2 VAL 84 - HA VAL 82 5.49 +/- 0.80 15.485% * 26.5848% (0.81 2.02 9.66) = 20.452% kept QG1 VAL 84 - HA VAL 82 6.95 +/- 0.69 8.033% * 10.6663% (0.61 1.08 9.66) = 4.257% kept QG2 ILE 9 - HA VAL 82 7.52 +/- 1.66 8.950% * 8.5930% (0.64 0.82 0.02) = 3.821% kept QG2 ILE 79 - HA VAL 82 7.54 +/- 0.43 4.382% * 13.9307% (0.83 1.04 0.15) = 3.033% kept QG2 VAL 39 - HA VAL 82 8.03 +/- 3.20 6.619% * 8.6389% (0.67 0.79 0.02) = 2.841% kept QD1 ILE 9 - HA VAL 82 8.38 +/- 2.07 5.991% * 1.6913% (0.55 0.19 0.02) = 0.503% kept QD2 LEU 61 - HA VAL 82 10.05 +/- 2.38 3.602% * 0.1122% (0.35 0.02 0.02) = 0.020% HG LEU 71 - HA VAL 82 17.01 +/- 1.56 0.416% * 0.2724% (0.84 0.02 0.02) = 0.006% QD2 LEU 37 - HA VAL 82 12.36 +/- 1.58 1.097% * 0.0843% (0.26 0.02 0.02) = 0.005% QD1 LEU 68 - HA VAL 82 13.66 +/- 1.26 0.767% * 0.1025% (0.32 0.02 0.02) = 0.004% Distance limit 3.69 A violated in 0 structures by 0.08 A, kept. Peak 2626 (0.68, 4.30, 59.99 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 3.29, residual support = 43.2: O T QG1 VAL 82 - HA VAL 82 2.96 +/- 0.32 45.416% * 91.9506% (0.55 10.0 10.00 3.31 45.08) = 94.010% kept QG2 THR 10 - HA VAL 82 3.28 +/- 1.00 40.114% * 6.2482% (0.24 1.0 1.00 3.13 13.65) = 5.642% kept QD1 ILE 48 - HA VAL 82 6.36 +/- 1.11 9.329% * 1.6354% (0.13 1.0 1.00 1.49 15.37) = 0.343% kept QD1 LEU 57 - HA VAL 82 9.68 +/- 1.26 1.637% * 0.0316% (0.19 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 79 - HA VAL 82 9.47 +/- 0.73 1.491% * 0.0316% (0.19 1.0 1.00 0.02 0.15) = 0.001% QD1 LEU 31 - HA VAL 82 10.36 +/- 1.21 1.250% * 0.0354% (0.21 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 73 - HA VAL 82 13.00 +/- 0.92 0.575% * 0.0354% (0.21 1.0 1.00 0.02 0.02) = 0.000% QG2 VAL 4 - HA VAL 82 18.74 +/- 1.31 0.189% * 0.0316% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.03 A, kept. Peak 2627 (0.84, 1.85, 35.72 ppm): 12 chemical-shift based assignments, quality = 0.78, support = 4.22, residual support = 10.3: T QG2 THR 10 - HB VAL 82 3.54 +/- 1.41 41.097% * 24.9724% (0.70 10.00 5.31 13.65) = 69.745% kept T QG2 ILE 9 - HB VAL 82 8.26 +/- 1.83 5.104% * 30.3669% (0.94 10.00 1.81 0.02) = 10.533% kept T QG2 ILE 79 - HB VAL 82 7.85 +/- 0.80 5.419% * 26.3174% (0.98 10.00 1.51 0.15) = 9.691% kept QG2 VAL 84 - HB VAL 82 5.50 +/- 0.97 20.063% * 4.2994% (0.99 1.00 2.44 9.66) = 5.862% kept T QG2 VAL 39 - HB VAL 82 9.68 +/- 2.95 3.218% * 11.2340% (0.96 10.00 0.66 0.02) = 2.457% kept QG1 VAL 84 - HB VAL 82 6.99 +/- 0.75 11.100% * 2.1395% (0.92 1.00 1.30 9.66) = 1.614% kept QD1 ILE 9 - HB VAL 82 9.26 +/- 2.25 3.208% * 0.3077% (0.87 1.00 0.20 0.02) = 0.067% T QD1 LEU 68 - HB VAL 82 13.97 +/- 1.31 1.018% * 0.2156% (0.61 10.00 0.02 0.02) = 0.015% T QD1 LEU 50 - HB VAL 82 12.36 +/- 1.03 1.618% * 0.0886% (0.25 10.00 0.02 0.02) = 0.010% QD2 LEU 61 - HB VAL 82 9.39 +/- 2.48 6.647% * 0.0079% (0.22 1.00 0.02 0.02) = 0.004% HG LEU 71 - HB VAL 82 16.69 +/- 1.87 0.639% * 0.0319% (0.89 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - HB VAL 82 13.89 +/- 1.44 0.868% * 0.0187% (0.52 1.00 0.02 0.02) = 0.001% Distance limit 3.80 A violated in 0 structures by 0.20 A, kept. Peak 2628 (0.68, 1.85, 35.72 ppm): 4 chemical-shift based assignments, quality = 0.344, support = 4.53, residual support = 36.0: O T QG1 VAL 82 - HB VAL 82 2.12 +/- 0.02 61.029% * 53.4191% (0.37 10.0 10.00 4.23 45.08) = 71.124% kept T QG2 THR 10 - HB VAL 82 3.54 +/- 1.41 33.933% * 37.8446% (0.27 1.0 10.00 5.31 13.65) = 28.017% kept QD1 ILE 48 - HB VAL 82 6.80 +/- 1.14 4.540% * 8.6670% (0.34 1.0 1.00 3.57 15.37) = 0.858% kept QD1 LEU 31 - HB VAL 82 10.67 +/- 0.99 0.498% * 0.0693% (0.49 1.0 1.00 0.02 0.02) = 0.001% Distance limit 2.73 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 = 0.835, support = 3.56, residual support = 19.5: T HA ALA 81 - HB VAL 82 4.83 +/- 0.51 90.172% * 84.7954% (0.83 10.00 3.61 19.79) = 98.514% kept T HA LEU 50 - HB VAL 82 11.15 +/- 0.95 7.603% * 15.1512% (0.94 10.00 0.32 0.02) = 1.484% kept HA TYR 22 - HB VAL 82 17.23 +/- 1.47 2.224% * 0.0534% (0.52 1.00 0.02 0.02) = 0.002% Distance limit 4.45 A violated in 0 structures by 0.42 A, kept. Peak 2630 (2.22, 0.69, 62.58 ppm): 9 chemical-shift based assignments, quality = 0.648, support = 2.55, residual support = 11.7: HG2 GLN 49 - QG1 VAL 82 5.93 +/- 1.82 27.029% * 61.7346% (0.78 2.39 9.85) = 65.566% kept HG2 MET 46 - QG1 VAL 82 5.44 +/- 1.40 23.700% * 36.7399% (0.39 2.87 15.43) = 34.214% kept QG GLU- 89 - QG1 VAL 82 4.24 +/- 2.07 39.460% * 0.0713% (0.11 0.02 0.02) = 0.111% kept HG3 GLU- 36 - QG1 VAL 82 11.39 +/- 1.85 3.546% * 0.3409% (0.52 0.02 0.02) = 0.047% QG GLU- 94 - QG1 VAL 82 11.25 +/- 2.34 2.722% * 0.3619% (0.55 0.02 0.02) = 0.039% HG2 PRO 23 - QG1 VAL 82 17.27 +/- 1.14 0.690% * 0.5165% (0.78 0.02 0.02) = 0.014% HG LEU 68 - QG1 VAL 82 13.47 +/- 1.53 1.507% * 0.0713% (0.11 0.02 0.02) = 0.004% HB2 MET 26 - QG1 VAL 82 15.27 +/- 1.39 0.855% * 0.0713% (0.11 0.02 0.02) = 0.002% HG2 GLU- 3 - QG1 VAL 82 19.41 +/- 1.24 0.492% * 0.0923% (0.14 0.02 0.02) = 0.002% Distance limit 3.90 A violated in 0 structures by 0.15 A, kept. Peak 2631 (2.83, 0.69, 62.58 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 4.42, residual support = 65.6: T HB3 ASN 12 - QG1 VAL 82 4.18 +/- 0.83 100.000% *100.0000% (0.49 10.00 4.42 65.58) = 100.000% kept Distance limit 3.65 A violated in 2 structures by 0.69 A, kept. Peak 2632 (5.22, 0.69, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.429, support = 3.69, residual support = 19.4: HA ALA 81 - QG1 VAL 82 4.20 +/- 0.66 89.647% * 80.0174% (0.42 3.76 19.79) = 97.839% kept HA LEU 50 - QG1 VAL 82 9.54 +/- 0.98 7.986% * 19.7807% (0.78 0.50 0.02) = 2.155% kept HA TYR 22 - QG1 VAL 82 14.87 +/- 1.16 2.367% * 0.2020% (0.20 0.02 0.02) = 0.007% Distance limit 3.83 A violated in 1 structures by 0.50 A, kept. Peak 2633 (8.61, 5.24, 50.28 ppm): 5 chemical-shift based assignments, quality = 0.599, support = 3.62, residual support = 19.8: O HN VAL 82 - HA ALA 81 2.24 +/- 0.07 94.440% * 99.5697% (0.60 10.0 3.62 19.79) = 99.993% kept HN LEU 61 - HA ALA 81 7.23 +/- 1.47 4.076% * 0.1277% (0.77 1.0 0.02 0.02) = 0.006% HN LEU 57 - HA ALA 81 12.14 +/- 1.29 0.736% * 0.1232% (0.74 1.0 0.02 0.02) = 0.001% HN GLU- 19 - HA ALA 81 12.73 +/- 1.59 0.664% * 0.0536% (0.32 1.0 0.02 0.02) = 0.000% HN MET 1 - HA ALA 81 23.77 +/- 1.44 0.084% * 0.1257% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 2.97 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 = 0.622, support = 0.02, residual support = 0.02: HN VAL 84 - HA ALA 81 6.28 +/- 0.28 70.087% * 52.1659% (0.68 0.02 0.02) = 81.788% kept HN THR 85 - HA ALA 81 8.96 +/- 0.29 24.171% * 29.2726% (0.38 0.02 0.02) = 15.828% kept HN SER 67 - HA ALA 81 15.98 +/- 2.13 5.742% * 18.5616% (0.24 0.02 0.02) = 2.384% kept Distance limit 3.57 A violated in 20 structures by 2.58 A, eliminated. Peak unassigned. Peak 2635 (9.06, 5.24, 50.28 ppm): 1 chemical-shift based assignment, quality = 0.777, support = 4.03, residual support = 8.05: HN ARG+ 47 - HA ALA 81 3.10 +/- 0.89 100.000% *100.0000% (0.78 4.03 8.05) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.05 A, kept. Peak 2636 (9.37, 5.24, 50.28 ppm): 2 chemical-shift based assignments, quality = 0.569, support = 7.06, residual support = 18.2: HN GLN 49 - HA ALA 81 3.69 +/- 0.71 95.577% * 99.8917% (0.57 7.06 18.21) = 99.995% kept HN ASN 29 - HA ALA 81 11.73 +/- 1.47 4.423% * 0.1083% (0.22 0.02 0.02) = 0.005% Distance limit 4.48 A violated in 1 structures by 0.08 A, kept. Peak 2637 (8.68, 1.07, 63.55 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.84, residual support = 16.7: O HN ALA 81 - QB ALA 81 2.49 +/- 0.14 88.764% * 98.2745% (0.49 10.0 3.84 16.76) = 99.864% kept HN VAL 84 - QB ALA 81 5.94 +/- 0.57 7.547% * 1.5439% (0.41 1.0 0.37 0.02) = 0.133% kept HN SER 67 - QB ALA 81 13.50 +/- 1.95 0.795% * 0.1543% (0.76 1.0 0.02 0.02) = 0.001% HN THR 85 - QB ALA 81 8.00 +/- 0.56 2.895% * 0.0273% (0.14 1.0 0.02 0.02) = 0.001% Distance limit 3.17 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 = 3.63, residual support = 45.1: O HN VAL 82 - HA VAL 82 2.92 +/- 0.02 95.475% * 99.6883% (0.80 10.0 3.63 45.08) = 99.996% kept HN LEU 61 - HA VAL 82 10.69 +/- 1.36 2.301% * 0.1033% (0.83 1.0 0.02 0.02) = 0.002% HN LEU 57 - HA VAL 82 14.23 +/- 1.94 1.009% * 0.0805% (0.64 1.0 0.02 0.02) = 0.001% HN GLU- 19 - HA VAL 82 13.92 +/- 1.84 1.100% * 0.0235% (0.19 1.0 0.02 0.02) = 0.000% HN MET 1 - HA VAL 82 27.71 +/- 1.49 0.116% * 0.1045% (0.84 1.0 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.719, support = 4.42, residual support = 25.1: O HN ASP- 83 - HA VAL 82 2.35 +/- 0.14 65.824% * 93.9192% (0.73 10.0 4.43 25.69) = 97.719% kept HN THR 11 - HA VAL 82 3.97 +/- 1.16 26.565% * 5.4144% (0.21 1.0 4.01 1.22) = 2.274% kept HN ASN 88 - HA VAL 82 6.50 +/- 1.65 5.546% * 0.0570% (0.44 1.0 0.02 0.02) = 0.005% HN VAL 39 - HA VAL 82 10.82 +/- 2.43 1.103% * 0.0827% (0.64 1.0 0.02 0.02) = 0.001% HN LEU 28 - HA VAL 82 15.77 +/- 0.95 0.225% * 0.0904% (0.70 1.0 0.02 0.02) = 0.000% HN GLN 56 - HA VAL 82 16.86 +/- 1.47 0.195% * 0.1024% (0.80 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HA VAL 82 19.57 +/- 5.33 0.191% * 0.0939% (0.73 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HA VAL 82 26.31 +/- 7.38 0.096% * 0.0570% (0.44 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HA VAL 82 24.31 +/- 1.53 0.060% * 0.0700% (0.55 1.0 0.02 0.02) = 0.000% HN MET 102 - HA VAL 82 20.24 +/- 5.94 0.178% * 0.0190% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HA VAL 82 43.39 +/- 9.66 0.017% * 0.0939% (0.73 1.0 0.02 0.02) = 0.000% Distance limit 2.98 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 = 4.32, residual support = 45.1: O HN VAL 82 - HB VAL 82 3.05 +/- 0.47 93.630% * 99.6883% (0.94 10.0 4.32 45.08) = 99.994% kept HN LEU 61 - HB VAL 82 9.99 +/- 1.46 3.362% * 0.1033% (0.98 1.0 0.02 0.02) = 0.004% HN LEU 57 - HB VAL 82 12.84 +/- 1.96 1.564% * 0.0805% (0.76 1.0 0.02 0.02) = 0.001% HN GLU- 19 - HB VAL 82 14.88 +/- 2.16 1.313% * 0.0235% (0.22 1.0 0.02 0.02) = 0.000% HN MET 1 - HB VAL 82 28.16 +/- 1.56 0.131% * 0.1045% (0.99 1.0 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.04 A, kept. Peak 2641 (8.33, 1.85, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.877, support = 4.56, residual support = 20.6: HN ASP- 83 - HB VAL 82 3.81 +/- 0.55 47.599% * 70.1716% (0.99 4.68 25.69) = 79.385% kept HN THR 11 - HB VAL 82 4.83 +/- 1.17 30.881% * 27.9285% (0.45 4.12 1.22) = 20.498% kept HN ASN 88 - HB VAL 82 6.46 +/- 1.59 16.508% * 0.2314% (0.76 0.02 0.02) = 0.091% HN VAL 39 - HB VAL 82 12.77 +/- 2.10 1.579% * 0.1593% (0.52 0.02 0.02) = 0.006% HN GLU- 101 - HB VAL 82 19.70 +/- 5.67 0.792% * 0.3001% (0.99 0.02 0.02) = 0.006% HN GLN 56 - HB VAL 82 15.69 +/- 1.59 0.940% * 0.2314% (0.76 0.02 0.02) = 0.005% HN ASP- 105 - HB VAL 82 26.38 +/- 7.93 0.655% * 0.2314% (0.76 0.02 0.02) = 0.004% HN LEU 28 - HB VAL 82 15.91 +/- 1.01 0.772% * 0.1836% (0.61 0.02 0.02) = 0.003% HN GLU- 3 - HB VAL 82 24.82 +/- 1.32 0.187% * 0.2626% (0.87 0.02 0.02) = 0.001% HN ASP- 112 - HB VAL 82 43.66 +/-10.00 0.087% * 0.3001% (0.99 0.02 0.02) = 0.001% Distance limit 3.92 A violated in 0 structures by 0.06 A, kept. Peak 2642 (8.33, 0.69, 62.58 ppm): 10 chemical-shift based assignments, quality = 0.734, support = 4.91, residual support = 22.3: HN ASP- 83 - QG1 VAL 82 3.40 +/- 0.56 46.569% * 73.2911% (0.79 5.09 25.69) = 86.128% kept HN THR 11 - QG1 VAL 82 5.18 +/- 1.08 21.809% * 24.8874% (0.36 3.82 1.22) = 13.696% kept HN ASN 88 - QG1 VAL 82 4.77 +/- 1.41 25.947% * 0.2218% (0.61 0.02 0.02) = 0.145% kept HN GLU- 101 - QG1 VAL 82 16.42 +/- 5.00 1.416% * 0.2877% (0.79 0.02 0.02) = 0.010% HN GLN 56 - QG1 VAL 82 13.27 +/- 1.58 1.122% * 0.2218% (0.61 0.02 0.02) = 0.006% HN VAL 39 - QG1 VAL 82 11.32 +/- 1.70 1.441% * 0.1527% (0.42 0.02 0.02) = 0.006% HN LEU 28 - QG1 VAL 82 13.04 +/- 0.98 1.009% * 0.1761% (0.49 0.02 0.02) = 0.004% HN ASP- 105 - QG1 VAL 82 21.88 +/- 6.78 0.388% * 0.2218% (0.61 0.02 0.02) = 0.002% HN GLU- 3 - QG1 VAL 82 21.06 +/- 1.22 0.231% * 0.2518% (0.69 0.02 0.02) = 0.001% HN ASP- 112 - QG1 VAL 82 36.19 +/- 8.35 0.068% * 0.2877% (0.79 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.02 A, kept. Peak 2643 (8.62, 0.69, 62.58 ppm): 5 chemical-shift based assignments, quality = 0.781, support = 4.17, residual support = 43.7: HN VAL 82 - QG1 VAL 82 2.60 +/- 0.58 80.912% * 83.0138% (0.80 4.20 45.08) = 97.045% kept HN THR 85 - QG1 VAL 82 5.72 +/- 0.86 12.584% * 16.1023% (0.20 3.26 0.02) = 2.928% kept HN LEU 61 - QG1 VAL 82 7.76 +/- 1.33 4.255% * 0.3312% (0.67 0.02 0.02) = 0.020% HN LEU 57 - QG1 VAL 82 10.59 +/- 1.90 2.106% * 0.2086% (0.42 0.02 0.02) = 0.006% HN MET 1 - QG1 VAL 82 23.60 +/- 1.23 0.142% * 0.3440% (0.69 0.02 0.02) = 0.001% Distance limit 3.14 A violated in 0 structures by 0.06 A, kept. Peak 2644 (6.99, 0.69, 62.58 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 1.45, residual support = 2.6: T HD2 HIS 80 - QG1 VAL 82 3.93 +/- 0.71 82.346% * 99.9617% (0.80 10.00 1.45 2.60) = 99.992% kept QE PHE 51 - QG1 VAL 82 7.07 +/- 1.08 17.654% * 0.0383% (0.22 1.00 0.02 0.02) = 0.008% Distance limit 3.39 A violated in 1 structures by 0.66 A, kept. Peak 2645 (7.33, 0.69, 62.58 ppm): 5 chemical-shift based assignments, quality = 0.245, support = 5.7, residual support = 53.1: HD22 ASN 12 - QG1 VAL 82 3.88 +/- 1.08 65.566% * 57.2684% (0.14 6.81 65.58) = 80.919% kept HN THR 14 - QG1 VAL 82 6.62 +/- 1.16 21.371% * 41.1406% (0.69 0.99 0.28) = 18.948% kept HN THR 41 - QG1 VAL 82 11.36 +/- 1.42 3.889% * 0.8608% (0.72 0.02 0.02) = 0.072% HN VAL 38 - QG1 VAL 82 12.13 +/- 1.37 3.449% * 0.5821% (0.49 0.02 0.02) = 0.043% QE PHE 16 - QG1 VAL 82 10.39 +/- 2.10 5.724% * 0.1481% (0.12 0.02 0.02) = 0.018% Distance limit 4.14 A violated in 0 structures by 0.22 A, kept. Peak 2646 (4.82, 0.69, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 4.22, residual support = 60.3: HA ASN 12 - QG1 VAL 82 4.28 +/- 1.36 53.138% * 80.2626% (0.58 4.57 65.58) = 90.301% kept HA GLN 49 - QG1 VAL 82 7.01 +/- 1.18 23.039% * 15.4291% (0.49 1.05 9.85) = 7.526% kept HA THR 10 - QG1 VAL 82 6.37 +/- 1.12 23.823% * 4.3083% (0.22 0.64 13.65) = 2.173% kept Distance limit 4.10 A violated in 0 structures by 0.31 A, kept. Peak 2647 (2.87, 2.45, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.762, support = 3.0, residual support = 37.9: O T HB2 ASP- 83 - HB3 ASP- 83 1.75 +/- 0.00 98.485% * 99.4763% (0.76 10.0 10.00 3.00 37.89) = 99.998% kept T HB2 ASP- 83 - HB3 ASP- 90 10.26 +/- 2.32 0.964% * 0.2084% (0.16 1.0 10.00 0.02 0.02) = 0.002% HB3 TYR 100 - HB3 ASP- 83 18.05 +/- 5.21 0.168% * 0.0649% (0.50 1.0 1.00 0.02 0.02) = 0.000% T HB2 ASP- 83 - HB3 ASP- 54 25.60 +/- 1.80 0.034% * 0.2223% (0.17 1.0 10.00 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 90 19.04 +/- 6.38 0.271% * 0.0136% (0.10 1.0 1.00 0.02 0.02) = 0.000% HB3 TYR 100 - HB3 ASP- 54 31.24 +/- 7.55 0.078% * 0.0145% (0.11 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.49 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 = 37.9: O T HB3 ASP- 83 - HB2 ASP- 83 1.75 +/- 0.00 98.449% * 99.1931% (0.75 10.0 10.00 3.00 37.89) = 99.995% kept T HB3 ASP- 90 - HB2 ASP- 83 10.26 +/- 2.32 0.964% * 0.4537% (0.34 1.0 10.00 0.02 0.02) = 0.004% T HB3 ASP- 54 - HB2 ASP- 83 25.60 +/- 1.80 0.034% * 0.3123% (0.24 1.0 10.00 0.02 0.02) = 0.000% QB ASP- 15 - HB2 ASP- 83 11.30 +/- 1.76 0.474% * 0.0156% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 MET 26 - HB2 ASP- 83 19.54 +/- 1.87 0.079% * 0.0252% (0.19 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.51 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 = 0.576, support = 2.96, residual support = 38.4: O T HA ASP- 83 - HB3 ASP- 83 2.83 +/- 0.24 47.641% * 88.2888% (0.64 10.0 10.00 3.00 37.89) = 88.217% kept O HA ASP- 54 - HB3 ASP- 54 2.80 +/- 0.15 48.864% * 11.4961% (0.08 10.0 1.00 2.63 42.31) = 11.781% kept HA ASP- 83 - HB3 ASP- 90 10.96 +/- 1.79 1.188% * 0.0185% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 83 14.43 +/- 1.54 0.385% * 0.0474% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 83 14.91 +/- 0.55 0.327% * 0.0326% (0.24 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 54 15.17 +/- 1.37 0.361% * 0.0106% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASP- 83 25.70 +/- 1.62 0.066% * 0.0515% (0.37 1.0 1.00 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 54 13.76 +/- 0.87 0.446% * 0.0073% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 60 - HB3 ASP- 90 15.70 +/- 2.16 0.322% * 0.0099% (0.07 1.0 1.00 0.02 0.02) = 0.000% HA ILE 79 - HB3 ASP- 90 17.14 +/- 1.36 0.235% * 0.0068% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 83 - HB3 ASP- 54 24.48 +/- 1.40 0.078% * 0.0197% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 54 - HB3 ASP- 90 24.82 +/- 3.32 0.088% * 0.0108% (0.08 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 = 37.9: O T HA ASP- 83 - HB2 ASP- 83 2.68 +/- 0.23 96.806% * 99.7864% (0.75 10.0 10.00 3.00 37.89) = 99.998% kept HA THR 10 - HB2 ASP- 83 9.98 +/- 1.39 2.443% * 0.0419% (0.31 1.0 1.00 0.02 3.17) = 0.001% HA ILE 79 - HB2 ASP- 83 14.64 +/- 0.66 0.625% * 0.0778% (0.58 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 54 - HB2 ASP- 83 25.57 +/- 1.50 0.126% * 0.0940% (0.70 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.761, support = 4.1, residual support = 37.8: O HN ASP- 83 - HB2 ASP- 83 2.65 +/- 0.53 68.524% * 96.7008% (0.76 10.0 4.11 37.89) = 99.829% kept HN THR 11 - HB2 ASP- 83 8.00 +/- 1.22 3.416% * 2.6944% (0.40 1.0 1.06 0.02) = 0.139% kept HN ASN 88 - HB2 ASP- 83 4.91 +/- 1.73 23.405% * 0.0808% (0.64 1.0 0.02 7.94) = 0.028% HN VAL 39 - HB2 ASP- 83 10.97 +/- 2.74 2.870% * 0.0434% (0.34 1.0 0.02 1.89) = 0.002% HN GLU- 101 - HB2 ASP- 83 18.70 +/- 6.23 0.979% * 0.0967% (0.76 1.0 0.02 0.02) = 0.001% HN ASP- 105 - HB2 ASP- 83 25.50 +/- 7.70 0.201% * 0.0808% (0.64 1.0 0.02 0.02) = 0.000% HN LEU 28 - HB2 ASP- 83 17.86 +/- 1.34 0.313% * 0.0509% (0.40 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB2 ASP- 83 21.33 +/- 1.48 0.172% * 0.0664% (0.52 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HB2 ASP- 83 27.25 +/- 1.83 0.087% * 0.0893% (0.70 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB2 ASP- 83 42.45 +/- 9.28 0.034% * 0.0967% (0.76 1.0 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 2652 (8.65, 2.87, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.668, support = 4.01, residual support = 17.2: HN VAL 84 - HB2 ASP- 83 4.49 +/- 0.25 40.427% * 48.2151% (0.61 4.73 20.90) = 48.810% kept HN THR 85 - HB2 ASP- 83 4.35 +/- 0.70 45.058% * 42.3219% (0.76 3.32 12.86) = 47.751% kept HN VAL 82 - HB2 ASP- 83 6.62 +/- 0.41 14.514% * 9.4630% (0.17 3.34 25.69) = 3.439% kept Distance limit 4.28 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 = 0.761, support = 4.02, residual support = 36.7: O HN ASP- 83 - HB3 ASP- 83 2.77 +/- 0.42 47.658% * 84.9300% (0.77 10.0 4.12 37.89) = 96.034% kept HN ASN 88 - HB3 ASP- 83 4.56 +/- 1.90 25.097% * 5.3205% (0.64 1.0 1.50 7.94) = 3.168% kept HN THR 11 - HB3 ASP- 83 8.17 +/- 1.29 2.326% * 7.2459% (0.40 1.0 3.24 0.02) = 0.400% kept HN GLN 56 - HB3 ASP- 54 4.82 +/- 0.53 10.288% * 1.4243% (0.12 1.0 2.19 6.17) = 0.348% kept HN ASN 88 - HB3 ASP- 90 6.55 +/- 1.17 5.303% * 0.3608% (0.13 1.0 0.49 1.84) = 0.045% HN VAL 39 - HB3 ASP- 83 11.55 +/- 2.46 1.336% * 0.0381% (0.34 1.0 0.02 1.89) = 0.001% HN GLU- 101 - HB3 ASP- 83 18.66 +/- 5.91 0.387% * 0.0849% (0.77 1.0 0.02 0.02) = 0.001% HN ASP- 83 - HB3 ASP- 90 10.02 +/- 1.83 1.380% * 0.0178% (0.16 1.0 0.02 0.02) = 0.001% HN ASP- 112 - HB3 ASP- 54 51.20 +/-18.42 1.170% * 0.0190% (0.17 1.0 0.02 0.02) = 0.001% HN GLU- 101 - HB3 ASP- 90 19.57 +/- 7.02 0.870% * 0.0178% (0.16 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 90 26.07 +/- 8.41 0.839% * 0.0149% (0.13 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 83 25.37 +/- 7.80 0.160% * 0.0709% (0.64 1.0 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 83 18.13 +/- 1.23 0.194% * 0.0447% (0.40 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB3 ASP- 83 21.45 +/- 1.49 0.107% * 0.0583% (0.53 1.0 0.02 0.02) = 0.000% HN THR 11 - HB3 ASP- 90 12.56 +/- 2.20 0.648% * 0.0094% (0.08 1.0 0.02 0.02) = 0.000% HN VAL 39 - HB3 ASP- 90 18.58 +/- 4.42 0.757% * 0.0080% (0.07 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 83 27.69 +/- 1.62 0.054% * 0.0784% (0.71 1.0 0.02 0.02) = 0.000% HN ASP- 105 - HB3 ASP- 54 36.48 +/-12.81 0.262% * 0.0159% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HB3 ASP- 54 31.75 +/- 8.68 0.167% * 0.0190% (0.17 1.0 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 90 21.42 +/- 2.67 0.209% * 0.0094% (0.08 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 83 42.29 +/- 9.35 0.022% * 0.0849% (0.77 1.0 0.02 0.02) = 0.000% HN GLN 56 - HB3 ASP- 90 20.62 +/- 3.25 0.144% * 0.0122% (0.11 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HB3 ASP- 54 23.22 +/- 1.74 0.085% * 0.0190% (0.17 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 54 23.28 +/- 2.46 0.087% * 0.0175% (0.16 1.0 0.02 0.02) = 0.000% HN THR 11 - HB3 ASP- 54 19.95 +/- 1.54 0.138% * 0.0100% (0.09 1.0 0.02 0.02) = 0.000% HN LEU 28 - HB3 ASP- 54 20.92 +/- 2.87 0.128% * 0.0100% (0.09 1.0 0.02 0.02) = 0.000% HN ASN 88 - HB3 ASP- 54 25.11 +/- 2.28 0.070% * 0.0159% (0.14 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HB3 ASP- 90 31.26 +/- 2.75 0.041% * 0.0164% (0.15 1.0 0.02 0.02) = 0.000% HN VAL 39 - HB3 ASP- 54 27.25 +/- 1.33 0.054% * 0.0085% (0.08 1.0 0.02 0.02) = 0.000% HN ASP- 112 - HB3 ASP- 90 43.15 +/- 8.44 0.023% * 0.0178% (0.16 1.0 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.721, support = 4.12, residual support = 17.4: HN VAL 84 - HB3 ASP- 83 4.43 +/- 0.17 38.876% * 61.5952% (0.76 4.71 20.90) = 56.713% kept HN THR 85 - HB3 ASP- 83 4.16 +/- 0.70 47.838% * 38.1926% (0.67 3.34 12.86) = 43.271% kept HN THR 85 - HB3 ASP- 90 10.89 +/- 2.36 8.509% * 0.0479% (0.14 0.02 0.02) = 0.010% HN VAL 84 - HB3 ASP- 90 10.67 +/- 1.71 4.298% * 0.0547% (0.16 0.02 0.02) = 0.006% HN VAL 84 - HB3 ASP- 54 23.77 +/- 1.47 0.276% * 0.0584% (0.17 0.02 0.02) = 0.000% HN THR 85 - HB3 ASP- 54 26.32 +/- 1.46 0.202% * 0.0511% (0.15 0.02 0.02) = 0.000% Distance limit 4.43 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 = 0.9, support = 4.94, residual support = 51.6: O HN VAL 84 - HA VAL 84 2.75 +/- 0.06 67.355% * 48.8891% (0.89 10.0 4.61 62.75) = 66.371% kept O HN THR 85 - HA VAL 84 3.51 +/- 0.11 32.645% * 51.1109% (0.93 10.0 5.59 29.66) = 33.629% kept Distance limit 3.13 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 = 0.81, support = 4.31, residual support = 62.6: O T QG2 VAL 84 - HA VAL 84 2.65 +/- 0.33 52.718% * 41.2365% (0.70 10.0 10.00 4.27 62.75) = 50.288% kept O T QG1 VAL 84 - HA VAL 84 2.95 +/- 0.30 39.002% * 54.8043% (0.93 10.0 10.00 4.36 62.75) = 49.445% kept QG2 THR 10 - HA VAL 84 6.87 +/- 1.10 3.580% * 3.1091% (0.70 1.0 1.00 1.50 2.12) = 0.257% kept T QD2 LEU 37 - HA VAL 84 14.32 +/- 1.58 0.392% * 0.5093% (0.86 1.0 10.00 0.02 0.02) = 0.005% QG2 VAL 39 - HA VAL 84 10.60 +/- 2.27 1.008% * 0.0524% (0.89 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - HA VAL 84 11.33 +/- 1.51 0.752% * 0.0537% (0.91 1.0 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - HA VAL 84 12.36 +/- 1.91 0.658% * 0.0563% (0.95 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 79 - HA VAL 84 10.53 +/- 0.75 0.814% * 0.0390% (0.66 1.0 1.00 0.02 0.02) = 0.001% QD1 LEU 68 - HA VAL 84 15.42 +/- 1.33 0.270% * 0.0537% (0.91 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HA VAL 84 14.68 +/- 0.78 0.306% * 0.0344% (0.58 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HA VAL 84 14.74 +/- 0.90 0.298% * 0.0213% (0.36 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA VAL 84 17.05 +/- 1.87 0.202% * 0.0299% (0.50 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 = 0.472, support = 1.76, residual support = 8.63: QG1 VAL 82 - HA VAL 84 3.71 +/- 0.92 57.090% * 68.6249% (0.50 1.81 9.66) = 86.441% kept QG2 THR 10 - HA VAL 84 6.87 +/- 1.10 20.496% * 29.6417% (0.26 1.50 2.12) = 13.405% kept QD1 ILE 48 - HA VAL 84 7.73 +/- 1.16 11.224% * 0.3211% (0.21 0.02 0.02) = 0.080% QD1 LEU 31 - HA VAL 84 11.47 +/- 1.15 3.133% * 0.4920% (0.33 0.02 0.02) = 0.034% QD1 LEU 57 - HA VAL 84 10.13 +/- 1.24 3.738% * 0.2225% (0.15 0.02 0.02) = 0.018% QD1 ILE 79 - HA VAL 84 11.97 +/- 1.18 2.641% * 0.2225% (0.15 0.02 0.02) = 0.013% QG2 VAL 73 - HA VAL 84 15.11 +/- 1.43 1.240% * 0.2526% (0.17 0.02 0.02) = 0.007% QG2 VAL 4 - HA VAL 84 21.17 +/- 1.27 0.438% * 0.2225% (0.15 0.02 0.02) = 0.002% Distance limit 3.40 A violated in 2 structures by 0.32 A, kept. Peak 2659 (0.97, 2.26, 31.51 ppm): 5 chemical-shift based assignments, quality = 0.608, support = 1.51, residual support = 2.1: QG2 THR 10 - HB VAL 84 7.25 +/- 1.38 41.011% * 96.9964% (0.61 1.53 2.12) = 98.689% kept QG2 VAL 43 - HB VAL 84 8.52 +/- 1.35 26.272% * 1.2010% (0.58 0.02 0.02) = 0.783% kept QG2 THR 41 - HB VAL 84 9.94 +/- 1.86 22.638% * 0.6845% (0.33 0.02 1.46) = 0.384% kept HG LEU 57 - HB VAL 84 12.89 +/- 1.24 8.431% * 0.5833% (0.28 0.02 0.02) = 0.122% kept HG3 ARG+ 74 - HB VAL 84 22.45 +/- 2.36 1.649% * 0.5349% (0.26 0.02 0.02) = 0.022% Distance limit 4.09 A violated in 16 structures by 2.38 A, eliminated. Peak unassigned. Peak 2660 (0.85, 2.26, 31.51 ppm): 12 chemical-shift based assignments, quality = 0.541, support = 4.35, residual support = 62.7: O T QG1 VAL 84 - HB VAL 84 2.12 +/- 0.01 47.167% * 55.0161% (0.61 10.0 10.00 4.36 62.75) = 56.506% kept O T QG2 VAL 84 - HB VAL 84 2.11 +/- 0.01 48.084% * 41.3959% (0.46 10.0 10.00 4.33 62.75) = 43.344% kept QG2 THR 10 - HB VAL 84 7.25 +/- 1.38 2.104% * 3.1948% (0.46 1.0 1.00 1.53 2.12) = 0.146% kept QG2 VAL 39 - HB VAL 84 10.79 +/- 2.16 0.512% * 0.0526% (0.58 1.0 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - HB VAL 84 11.32 +/- 1.81 0.417% * 0.0539% (0.59 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 79 - HB VAL 84 10.17 +/- 1.04 0.500% * 0.0392% (0.43 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HB VAL 84 12.32 +/- 2.04 0.335% * 0.0565% (0.62 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB VAL 84 13.92 +/- 1.96 0.223% * 0.0511% (0.56 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 84 14.42 +/- 1.58 0.173% * 0.0539% (0.59 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 50 - HB VAL 84 14.14 +/- 0.87 0.166% * 0.0346% (0.38 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 84 15.52 +/- 1.95 0.142% * 0.0300% (0.33 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 7 - HB VAL 84 14.15 +/- 1.18 0.176% * 0.0214% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.57 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 = 0.429, support = 4.34, residual support = 62.6: O T QG2 VAL 84 - HB VAL 84 2.11 +/- 0.01 46.664% * 59.6205% (0.50 10.0 10.00 4.33 62.75) = 62.532% kept O T QG1 VAL 84 - HB VAL 84 2.12 +/- 0.01 45.774% * 36.2421% (0.31 10.0 10.00 4.36 62.75) = 37.287% kept QG2 THR 10 - HB VAL 84 7.25 +/- 1.38 2.042% * 3.8185% (0.42 1.0 1.00 1.53 2.12) = 0.175% kept QD2 LEU 61 - HB VAL 84 7.22 +/- 2.78 3.286% * 0.0482% (0.41 1.0 1.00 0.02 0.02) = 0.004% QG2 ILE 79 - HB VAL 84 10.17 +/- 1.04 0.485% * 0.0622% (0.52 1.0 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - HB VAL 84 10.79 +/- 2.16 0.497% * 0.0422% (0.36 1.0 1.00 0.02 0.02) = 0.000% QG2 ILE 9 - HB VAL 84 11.32 +/- 1.81 0.405% * 0.0392% (0.33 1.0 1.00 0.02 0.02) = 0.000% QD1 ILE 9 - HB VAL 84 12.32 +/- 2.04 0.325% * 0.0306% (0.26 1.0 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 84 15.52 +/- 1.95 0.137% * 0.0704% (0.59 1.0 1.00 0.02 0.02) = 0.000% QD2 LEU 37 - HB VAL 84 13.92 +/- 1.96 0.217% * 0.0115% (0.10 1.0 1.00 0.02 0.02) = 0.000% QD1 LEU 68 - HB VAL 84 14.42 +/- 1.58 0.167% * 0.0147% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.57 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 = 0.44, support = 1.77, residual support = 8.67: QG1 VAL 82 - HB VAL 84 4.84 +/- 0.87 54.159% * 74.6564% (0.48 1.81 9.66) = 86.837% kept QG2 THR 10 - HB VAL 84 7.25 +/- 1.38 25.520% * 23.7857% (0.18 1.53 2.12) = 13.037% kept QD1 LEU 57 - HB VAL 84 10.06 +/- 1.21 6.193% * 0.3334% (0.19 0.02 0.02) = 0.044% QD1 ILE 79 - HB VAL 84 11.47 +/- 1.37 4.444% * 0.3334% (0.19 0.02 0.02) = 0.032% QD1 LEU 31 - HB VAL 84 10.43 +/- 1.47 6.712% * 0.1892% (0.11 0.02 0.02) = 0.027% QG2 VAL 73 - HB VAL 84 14.35 +/- 1.57 2.202% * 0.3685% (0.21 0.02 0.02) = 0.017% QG2 VAL 4 - HB VAL 84 20.28 +/- 1.61 0.770% * 0.3334% (0.19 0.02 0.02) = 0.006% Distance limit 3.95 A violated in 0 structures by 0.54 A, kept. Peak 2663 (3.87, 0.85, 63.55 ppm): 12 chemical-shift based assignments, quality = 0.807, support = 5.78, residual support = 56.1: HB3 SER 45 - QG1 VAL 84 3.37 +/- 0.79 61.478% * 56.1828% (0.80 1.00 6.01 58.42) = 95.955% kept T HB THR 41 - QG1 VAL 84 10.55 +/- 1.58 3.496% * 38.6708% (0.99 10.00 0.33 1.46) = 3.756% kept T HA VAL 39 - QG1 VAL 84 12.39 +/- 1.67 2.042% * 2.3356% (1.00 10.00 0.02 0.02) = 0.133% kept T HA LEU 68 - QG1 VAL 84 14.31 +/- 1.32 1.514% * 1.8702% (0.80 10.00 0.02 0.02) = 0.079% QB SER 95 - QG1 VAL 84 11.60 +/- 4.31 5.238% * 0.2315% (0.99 1.00 0.02 0.02) = 0.034% HA VAL 38 - QG1 VAL 84 13.49 +/- 2.46 11.010% * 0.0520% (0.22 1.00 0.02 0.02) = 0.016% QB SER 103 - QG1 VAL 84 16.44 +/- 5.30 5.007% * 0.0582% (0.25 1.00 0.02 0.02) = 0.008% HA LYS+ 33 - QG1 VAL 84 9.54 +/- 1.19 3.724% * 0.0649% (0.28 1.00 0.02 0.02) = 0.007% HB3 SER 67 - QG1 VAL 84 16.93 +/- 1.48 0.777% * 0.2095% (0.90 1.00 0.02 0.02) = 0.005% HA1 GLY 64 - QG1 VAL 84 10.12 +/- 1.80 4.514% * 0.0316% (0.14 1.00 0.02 0.02) = 0.004% HA1 GLY 108 - QG1 VAL 84 27.35 +/- 7.81 0.457% * 0.2209% (0.95 1.00 0.02 0.02) = 0.003% HD2 PRO 17 - QG1 VAL 84 16.11 +/- 1.59 0.742% * 0.0721% (0.31 1.00 0.02 0.02) = 0.001% Distance limit 3.19 A violated in 2 structures by 0.38 A, kept. Peak 2664 (3.87, 0.83, 60.63 ppm): 10 chemical-shift based assignments, quality = 0.886, support = 6.99, residual support = 56.3: HB3 SER 45 - QG2 VAL 84 3.98 +/- 0.80 60.980% * 73.0766% (0.89 1.00 7.25 58.42) = 96.357% kept T HB THR 41 - QG2 VAL 84 10.35 +/- 1.93 6.963% * 22.1587% (0.80 10.00 0.24 1.46) = 3.336% kept T HA VAL 39 - QG2 VAL 84 11.64 +/- 1.39 3.258% * 1.9294% (0.85 10.00 0.02 0.02) = 0.136% kept T HA LEU 68 - QG2 VAL 84 12.99 +/- 1.00 2.272% * 2.0171% (0.89 10.00 0.02 0.02) = 0.099% QB SER 95 - QG2 VAL 84 11.43 +/- 3.58 7.847% * 0.1813% (0.80 1.00 0.02 0.02) = 0.031% HA LYS+ 33 - QG2 VAL 84 9.07 +/- 1.36 7.559% * 0.1017% (0.45 1.00 0.02 0.02) = 0.017% HA VAL 38 - QG2 VAL 84 12.73 +/- 2.09 7.215% * 0.0859% (0.38 1.00 0.02 0.02) = 0.013% HB3 SER 67 - QG2 VAL 84 15.92 +/- 1.57 1.452% * 0.2085% (0.92 1.00 0.02 0.02) = 0.007% HA1 GLY 108 - QG2 VAL 84 27.70 +/- 7.46 0.697% * 0.2085% (0.92 1.00 0.02 0.02) = 0.003% HD2 PRO 17 - QG2 VAL 84 14.50 +/- 1.58 1.758% * 0.0322% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.17 A, kept. Peak 2665 (8.64, 2.26, 31.51 ppm): 3 chemical-shift based assignments, quality = 0.459, support = 4.83, residual support = 57.3: O HN VAL 84 - HB VAL 84 3.07 +/- 0.52 62.177% * 69.2475% (0.43 10.0 4.71 62.75) = 83.914% kept HN THR 85 - HB VAL 84 4.08 +/- 0.44 28.772% * 27.7381% (0.62 1.0 5.61 29.66) = 15.554% kept HN VAL 82 - HB VAL 84 6.14 +/- 0.63 9.051% * 3.0144% (0.19 1.0 1.94 9.66) = 0.532% kept Distance limit 3.61 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 = 0.894, support = 6.07, residual support = 39.0: HN THR 85 - QG1 VAL 84 2.65 +/- 0.85 54.374% * 62.9525% (0.98 6.50 29.66) = 71.144% kept HN VAL 84 - QG1 VAL 84 2.91 +/- 0.56 39.935% * 34.3871% (0.69 5.06 62.75) = 28.541% kept HN VAL 82 - QG1 VAL 84 6.12 +/- 0.86 5.691% * 2.6604% (0.31 0.87 9.66) = 0.315% kept Distance limit 3.08 A violated in 0 structures by 0.05 A, kept. Peak 2667 (8.65, 0.83, 60.63 ppm): 3 chemical-shift based assignments, quality = 0.807, support = 5.48, residual support = 49.4: HN VAL 84 - QG2 VAL 84 2.04 +/- 0.56 68.530% * 33.2520% (0.74 4.57 62.75) = 60.108% kept HN THR 85 - QG2 VAL 84 3.48 +/- 0.44 23.496% * 63.1423% (0.92 6.94 29.66) = 39.133% kept HN VAL 82 - QG2 VAL 84 4.35 +/- 0.93 7.974% * 3.6057% (0.21 1.78 9.66) = 0.758% kept Distance limit 2.95 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 = 7.46, residual support = 25.6: HN ARG+ 47 - QG2 VAL 84 3.01 +/- 1.07 100.000% *100.0000% (0.89 7.46 25.58) = 100.000% kept Distance limit 4.07 A violated in 0 structures by 0.14 A, kept. Peak 2669 (3.87, 1.22, 63.55 ppm): 10 chemical-shift based assignments, quality = 0.943, support = 4.4, residual support = 32.4: T HB3 SER 45 - QG2 THR 85 2.56 +/- 0.65 68.604% * 96.5632% (0.94 10.00 4.42 32.49) = 99.570% kept HB THR 41 - QG2 THR 85 8.81 +/- 1.96 10.594% * 2.5021% (0.89 1.00 0.55 0.02) = 0.398% kept QB SER 95 - QG2 THR 85 12.65 +/- 4.81 14.980% * 0.0915% (0.89 1.00 0.02 0.02) = 0.021% T HA VAL 38 - QG2 THR 85 12.82 +/- 2.10 1.049% * 0.3831% (0.37 10.00 0.02 0.02) = 0.006% HA VAL 39 - QG2 THR 85 11.14 +/- 2.09 1.857% * 0.0966% (0.94 1.00 0.02 0.02) = 0.003% HA LYS+ 33 - QG2 THR 85 10.39 +/- 1.80 1.887% * 0.0458% (0.45 1.00 0.02 0.02) = 0.001% HA LEU 68 - QG2 THR 85 17.66 +/- 1.06 0.330% * 0.0966% (0.94 1.00 0.02 0.02) = 0.000% HB3 SER 67 - QG2 THR 85 20.36 +/- 1.77 0.203% * 0.1012% (0.99 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - QG2 THR 85 27.13 +/- 7.90 0.108% * 0.1021% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - QG2 THR 85 16.27 +/- 1.35 0.388% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.596, support = 3.61, residual support = 33.8: O T HB THR 85 - QG2 THR 85 2.15 +/- 0.01 70.834% * 51.1241% (0.61 10.0 10.00 3.72 33.77) = 77.423% kept O T HA THR 85 - QG2 THR 85 3.18 +/- 0.06 22.118% * 47.7208% (0.56 10.0 10.00 3.23 33.77) = 22.566% kept HA LYS+ 92 - QG2 THR 85 10.75 +/- 3.31 4.804% * 0.0778% (0.92 1.0 1.00 0.02 0.02) = 0.008% HA LYS+ 99 - QG2 THR 85 14.08 +/- 5.18 1.037% * 0.0778% (0.92 1.0 1.00 0.02 0.02) = 0.002% T HB THR 2 - QG2 THR 85 27.32 +/- 1.24 0.036% * 0.7781% (0.92 1.0 10.00 0.02 0.02) = 0.001% HA GLU- 101 - QG2 THR 85 15.83 +/- 6.17 0.996% * 0.0114% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 76 - QG2 THR 85 22.64 +/- 0.99 0.063% * 0.0704% (0.83 1.0 1.00 0.02 0.02) = 0.000% HA THR 2 - QG2 THR 85 25.02 +/- 1.08 0.046% * 0.0731% (0.87 1.0 1.00 0.02 0.02) = 0.000% HA GLU- 3 - QG2 THR 85 24.62 +/- 1.00 0.048% * 0.0288% (0.34 1.0 1.00 0.02 0.02) = 0.000% HA ALA 116 - QG2 THR 85 44.20 +/-10.38 0.019% * 0.0378% (0.45 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.63 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 = 0.6, support = 4.89, residual support = 40.0: HN GLY 86 - QG2 THR 85 2.50 +/- 0.57 63.688% * 63.5872% (0.61 5.16 44.67) = 87.677% kept HN GLY 87 - QG2 THR 85 4.11 +/- 0.41 16.151% * 35.0529% (0.56 3.05 6.83) = 12.257% kept HN ASP- 93 - QG2 THR 85 11.20 +/- 3.95 7.703% * 0.1823% (0.45 0.02 0.02) = 0.030% HN MET 96 - QG2 THR 85 13.90 +/- 5.19 7.112% * 0.1255% (0.31 0.02 0.02) = 0.019% HN LYS+ 99 - QG2 THR 85 13.98 +/- 5.14 4.121% * 0.1014% (0.25 0.02 0.02) = 0.009% HN LEU 31 - QG2 THR 85 13.81 +/- 1.09 0.525% * 0.2631% (0.65 0.02 0.02) = 0.003% HN GLY 64 - QG2 THR 85 14.34 +/- 1.96 0.548% * 0.2466% (0.61 0.02 0.02) = 0.003% HN GLY 108 - QG2 THR 85 26.43 +/- 8.00 0.126% * 0.1014% (0.25 0.02 0.02) = 0.000% HN ARG+ 115 - QG2 THR 85 41.40 +/- 9.84 0.026% * 0.3397% (0.83 0.02 0.02) = 0.000% Distance limit 4.25 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 = 0.977, support = 4.86, residual support = 33.4: HN THR 85 - QG2 THR 85 2.38 +/- 0.40 84.607% * 63.6921% (1.00 4.96 33.77) = 91.947% kept HN VAL 84 - QG2 THR 85 4.46 +/- 0.52 13.018% * 36.2437% (0.76 3.69 29.66) = 8.050% kept HN VAL 82 - QG2 THR 85 8.05 +/- 0.45 2.376% * 0.0642% (0.25 0.02 0.02) = 0.003% Distance limit 3.24 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 = 6.34, residual support = 167.2: O T HB3 LEU 50 - HB2 LEU 50 1.75 +/- 0.00 93.823% * 56.1827% (0.88 10.0 10.00 6.38 168.71) = 99.096% kept T QG2 THR 10 - HB2 LEU 50 8.86 +/- 1.46 1.093% * 43.7270% (0.86 1.0 10.00 1.58 0.12) = 0.899% kept QD2 LEU 71 - HB2 LEU 50 7.07 +/- 1.87 3.632% * 0.0562% (0.88 1.0 1.00 0.02 0.02) = 0.004% QB ALA 81 - HB2 LEU 50 7.85 +/- 1.48 1.451% * 0.0342% (0.53 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.22 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 = 0.682, support = 5.3, residual support = 32.4: T HB3 LYS+ 58 - HB2 LEU 50 3.98 +/- 1.16 45.118% * 81.2303% (0.70 10.00 5.47 33.90) = 95.635% kept T QG2 THR 10 - HB2 LEU 50 8.86 +/- 1.46 9.035% * 17.9912% (0.20 10.00 1.58 0.12) = 4.242% kept HG3 ARG+ 47 - HB2 LEU 50 10.03 +/- 1.29 4.462% * 0.4676% (0.24 1.00 0.33 0.02) = 0.054% HG LEU 28 - HB2 LEU 50 7.95 +/- 2.30 13.713% * 0.0934% (0.81 1.00 0.02 0.02) = 0.033% HB3 LEU 7 - HB2 LEU 50 6.78 +/- 1.08 16.940% * 0.0493% (0.43 1.00 0.02 0.02) = 0.022% HB2 ARG+ 74 - HB2 LEU 50 7.96 +/- 1.63 10.010% * 0.0493% (0.43 1.00 0.02 0.02) = 0.013% QG LYS+ 109 - HB2 LEU 50 35.51 +/-11.60 0.584% * 0.0281% (0.24 1.00 0.02 0.02) = 0.000% QG LYS+ 119 - HB2 LEU 50 60.88 +/-14.23 0.137% * 0.0908% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 2 structures by 0.60 A, kept. Peak 2675 (1.38, 1.06, 46.40 ppm): 9 chemical-shift based assignments, quality = 0.708, support = 5.29, residual support = 33.6: HB3 LYS+ 58 - HB3 LEU 50 3.21 +/- 0.93 57.870% * 88.7545% (0.71 5.33 33.90) = 99.031% kept QG2 THR 10 - HB3 LEU 50 9.30 +/- 1.42 4.499% * 7.6238% (0.19 1.68 0.12) = 0.661% kept HG3 ARG+ 47 - HB3 LEU 50 10.21 +/- 1.41 3.828% * 2.3230% (0.20 0.51 0.02) = 0.171% kept HG LEU 28 - HB3 LEU 50 7.84 +/- 2.18 7.800% * 0.3557% (0.76 0.02 0.02) = 0.053% HB2 ARG+ 74 - HB3 LEU 50 8.04 +/- 1.53 10.345% * 0.2321% (0.50 0.02 0.02) = 0.046% HB3 LEU 7 - HB3 LEU 50 7.54 +/- 0.81 8.086% * 0.1686% (0.36 0.02 0.02) = 0.026% QB ALA 65 - HB3 LEU 50 11.54 +/- 2.08 7.143% * 0.0633% (0.14 0.02 0.02) = 0.009% QG LYS+ 119 - HB3 LEU 50 60.83 +/-14.45 0.087% * 0.3879% (0.83 0.02 0.02) = 0.001% QG LYS+ 109 - HB3 LEU 50 35.57 +/-11.76 0.343% * 0.0913% (0.20 0.02 0.02) = 0.001% Distance limit 3.84 A violated in 0 structures by 0.18 A, kept. Peak 2676 (1.84, 1.06, 46.40 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 6.35, residual support = 167.9: O T HB2 LEU 50 - HB3 LEU 50 1.75 +/- 0.00 78.131% * 97.2886% (0.87 10.0 10.00 6.38 168.71) = 99.413% kept HB2 LYS+ 58 - HB3 LEU 50 3.93 +/- 1.23 19.694% * 2.2722% (0.27 1.0 1.00 1.50 33.90) = 0.585% kept QB LYS+ 32 - HB3 LEU 50 10.38 +/- 2.17 0.514% * 0.0674% (0.60 1.0 1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HB3 LEU 50 11.51 +/- 1.90 0.348% * 0.0929% (0.83 1.0 1.00 0.02 0.02) = 0.000% HG LEU 35 - HB3 LEU 50 11.94 +/- 2.73 0.381% * 0.0556% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB2 LEU 35 - HB3 LEU 50 12.69 +/- 2.50 0.289% * 0.0556% (0.50 1.0 1.00 0.02 0.02) = 0.000% HB VAL 82 - HB3 LEU 50 12.56 +/- 1.10 0.231% * 0.0674% (0.60 1.0 1.00 0.02 0.02) = 0.000% HG3 PRO 17 - HB3 LEU 50 14.19 +/- 2.22 0.209% * 0.0635% (0.57 1.0 1.00 0.02 0.02) = 0.000% HB3 MET 46 - HB3 LEU 50 13.11 +/- 1.11 0.204% * 0.0368% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.475, support = 4.37, residual support = 26.0: QG1 VAL 4 - HD2 PRO 23 3.29 +/- 0.73 66.619% * 55.0704% (0.49 4.43 26.04) = 89.410% kept QB ALA 24 - HD2 PRO 23 6.81 +/- 0.05 9.356% * 43.1419% (0.41 4.15 27.52) = 9.837% kept QD1 LEU 31 - HD2 PRO 23 6.51 +/- 1.32 18.569% * 1.6385% (0.14 0.47 2.20) = 0.741% kept QD1 ILE 48 - HD2 PRO 23 9.29 +/- 1.70 3.964% * 0.1024% (0.20 0.02 0.02) = 0.010% QG2 THR 10 - HD2 PRO 23 12.99 +/- 1.00 1.492% * 0.0468% (0.09 0.02 0.02) = 0.002% Distance limit 4.61 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 = 0.454, support = 2.6, residual support = 18.3: QB ALA 65 - HB2 SER 27 4.59 +/- 0.52 56.927% * 32.5731% (0.52 1.52 3.18) = 62.153% kept HG LEU 28 - HB2 SER 27 7.10 +/- 0.37 17.210% * 63.7446% (0.35 4.50 44.43) = 36.771% kept HG3 LYS+ 66 - HB2 SER 27 7.33 +/- 1.27 19.789% * 1.4778% (0.21 0.18 1.41) = 0.980% kept HB3 LYS+ 58 - HB2 SER 27 15.24 +/- 2.88 2.309% * 0.6599% (0.81 0.02 0.02) = 0.051% HB2 ARG+ 74 - HB2 SER 27 16.81 +/- 0.92 1.197% * 0.7402% (0.90 0.02 0.02) = 0.030% QG2 THR 10 - HB2 SER 27 13.94 +/- 1.55 2.391% * 0.1496% (0.18 0.02 0.02) = 0.012% QG LYS+ 119 - HB2 SER 27 59.38 +/-13.48 0.178% * 0.6550% (0.80 0.02 0.02) = 0.004% Distance limit 4.42 A violated in 0 structures by 0.20 A, kept. Peak 2679 (5.16, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.478, support = 0.02, residual support = 0.02: HA PHE 51 - HG2 ARG+ 47 11.68 +/- 1.43 63.063% * 37.7541% (0.36 0.02 0.02) = 50.873% kept HA LEU 7 - HG2 ARG+ 47 14.15 +/- 1.02 36.937% * 62.2459% (0.60 0.02 0.02) = 49.127% kept Distance limit 4.70 A violated in 20 structures by 6.35 A, eliminated. Peak unassigned. Peak 2680 (4.53, 0.83, 60.63 ppm): 10 chemical-shift based assignments, quality = 0.903, support = 5.71, residual support = 58.3: T HA SER 45 - QG2 VAL 84 3.04 +/- 0.64 59.644% * 96.1399% (0.90 10.00 5.72 58.42) = 99.839% kept HA THR 41 - QG2 VAL 84 10.18 +/- 1.32 2.005% * 2.0016% (0.80 1.00 0.47 1.46) = 0.070% HB THR 11 - QG2 VAL 84 9.09 +/- 1.16 2.945% * 0.8934% (0.41 1.00 0.41 0.02) = 0.046% HA PHE 91 - QG2 VAL 84 8.70 +/- 2.77 11.870% * 0.0947% (0.89 1.00 0.02 0.53) = 0.020% T HA TYR 100 - QG2 VAL 84 15.46 +/- 4.42 1.191% * 0.5949% (0.56 10.00 0.02 0.02) = 0.012% HA ASP- 93 - QG2 VAL 84 9.98 +/- 4.00 13.288% * 0.0303% (0.28 1.00 0.02 0.02) = 0.007% HB THR 10 - QG2 VAL 84 7.96 +/- 1.52 5.916% * 0.0335% (0.31 1.00 0.02 2.12) = 0.003% HA LYS+ 20 - QG2 VAL 84 14.54 +/- 2.08 0.630% * 0.0972% (0.91 1.00 0.02 0.02) = 0.001% HA MET 96 - QG2 VAL 84 13.44 +/- 3.90 2.114% * 0.0218% (0.21 1.00 0.02 0.02) = 0.001% HA PRO 23 - QG2 VAL 84 16.67 +/- 1.16 0.398% * 0.0928% (0.87 1.00 0.02 0.02) = 0.001% Distance limit 3.37 A violated in 0 structures by 0.09 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 = 0.209, support = 4.48, residual support = 33.7: O HN THR 85 - HA THR 85 2.89 +/- 0.05 83.861% * 86.7134% (0.21 10.0 4.50 33.77) = 97.524% kept HN VAL 84 - HA THR 85 5.28 +/- 0.14 13.915% * 13.2673% (0.17 1.0 3.82 29.66) = 2.476% kept HN VAL 82 - HA THR 85 9.74 +/- 0.25 2.224% * 0.0193% (0.05 1.0 0.02 0.02) = 0.001% Distance limit 3.43 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 = 0.198, support = 4.18, residual support = 41.4: O HN GLY 86 - HA THR 85 3.44 +/- 0.17 50.607% * 88.8330% (0.20 10.0 4.34 44.67) = 91.474% kept HN GLY 87 - HA THR 85 3.81 +/- 0.52 38.930% * 10.7525% (0.19 1.0 2.48 6.83) = 8.517% kept HN MET 96 - HA THR 85 15.85 +/- 6.53 2.585% * 0.0645% (0.14 1.0 0.02 0.02) = 0.003% HN ASP- 93 - HA THR 85 12.32 +/- 5.51 5.347% * 0.0145% (0.03 1.0 0.02 0.02) = 0.002% HN LYS+ 99 - HA THR 85 16.34 +/- 5.83 1.353% * 0.0570% (0.13 1.0 0.02 0.02) = 0.002% HN GLY 64 - HA THR 85 16.48 +/- 1.61 0.520% * 0.0888% (0.20 1.0 0.02 0.02) = 0.001% HN LEU 31 - HA THR 85 17.17 +/- 0.96 0.446% * 0.0906% (0.20 1.0 0.02 0.02) = 0.001% HN GLY 108 - HA THR 85 31.68 +/- 9.54 0.165% * 0.0570% (0.13 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HA THR 85 49.61 +/-11.52 0.046% * 0.0421% (0.09 1.0 0.02 0.02) = 0.000% Distance limit 3.58 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 = 3.23, residual support = 33.7: O T QG2 THR 85 - HA THR 85 3.18 +/- 0.06 93.552% * 98.5858% (0.19 10.0 10.00 3.23 33.77) = 99.943% kept QG2 THR 10 - HA THR 85 9.83 +/- 1.18 3.892% * 1.3142% (0.12 1.0 1.00 0.41 0.02) = 0.055% HB3 LEU 61 - HA THR 85 13.24 +/- 2.54 1.878% * 0.0755% (0.14 1.0 1.00 0.02 0.02) = 0.002% HG LEU 31 - HA THR 85 17.27 +/- 1.67 0.679% * 0.0245% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.01 A, kept. Peak 2685 (8.18, 3.93, 45.75 ppm): 30 chemical-shift based assignments, quality = 0.701, support = 2.11, residual support = 3.67: O HN GLY 86 - QA GLY 86 2.27 +/- 0.05 33.804% * 50.1505% (0.76 10.0 2.52 5.03) = 64.674% kept O HN GLY 87 - QA GLY 86 2.97 +/- 0.02 15.033% * 39.7823% (0.78 10.0 1.55 1.13) = 22.814% kept O HN GLY 87 - QA GLY 87 2.19 +/- 0.08 37.715% * 8.5816% (0.26 10.0 1.00 1.26) = 12.347% kept HN GLY 86 - QA GLY 87 4.09 +/- 0.25 5.998% * 0.6698% (0.25 1.0 0.80 1.13) = 0.153% kept HN MET 96 - QA GLY 86 14.50 +/- 5.60 3.992% * 0.0538% (0.82 1.0 0.02 0.02) = 0.008% HN LYS+ 99 - QA GLY 86 14.77 +/- 5.19 0.551% * 0.0524% (0.79 1.0 0.02 0.02) = 0.001% HN MET 96 - QA GLY 87 13.80 +/- 5.01 1.317% * 0.0180% (0.27 1.0 0.02 0.02) = 0.001% HN LYS+ 99 - HA2 GLY 76 26.69 +/- 6.95 0.147% * 0.0529% (0.80 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - QA GLY 87 14.58 +/- 4.88 0.419% * 0.0175% (0.27 1.0 0.02 0.02) = 0.000% HN LEU 31 - HA2 GLY 76 17.10 +/- 1.27 0.084% * 0.0491% (0.74 1.0 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 86 17.30 +/- 1.54 0.081% * 0.0502% (0.76 1.0 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 86 17.04 +/- 1.07 0.083% * 0.0487% (0.74 1.0 0.02 0.02) = 0.000% HN GLY 64 - HA2 GLY 76 20.21 +/- 1.29 0.050% * 0.0506% (0.77 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA2 GLY 76 37.58 +/-13.25 0.109% * 0.0225% (0.34 1.0 0.02 0.02) = 0.000% HN GLY 108 - HA2 GLY 76 39.74 +/-13.72 0.043% * 0.0529% (0.80 1.0 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 86 28.56 +/- 8.74 0.043% * 0.0524% (0.79 1.0 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 87 16.23 +/- 1.91 0.107% * 0.0167% (0.25 1.0 0.02 0.02) = 0.000% HN MET 96 - HA2 GLY 76 25.79 +/- 4.77 0.033% * 0.0543% (0.82 1.0 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 87 17.03 +/- 1.96 0.092% * 0.0163% (0.25 1.0 0.02 0.02) = 0.000% HN TYR 107 - QA GLY 86 26.22 +/- 8.45 0.062% * 0.0223% (0.34 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA2 GLY 76 25.08 +/- 1.16 0.025% * 0.0506% (0.77 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA2 GLY 76 25.59 +/- 1.47 0.024% * 0.0518% (0.78 1.0 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 87 28.33 +/- 9.10 0.043% * 0.0175% (0.27 1.0 0.02 0.02) = 0.000% HN TYR 107 - QA GLY 87 25.94 +/- 8.81 0.070% * 0.0075% (0.11 1.0 0.02 0.02) = 0.000% HN SER 113 - HA2 GLY 76 52.45 +/-15.69 0.015% * 0.0152% (0.23 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA2 GLY 76 60.52 +/-17.21 0.022% * 0.0096% (0.15 1.0 0.02 0.02) = 0.000% HN SER 113 - QA GLY 86 40.05 +/- 9.30 0.010% * 0.0151% (0.23 1.0 0.02 0.02) = 0.000% HN ALA 116 - QA GLY 86 46.87 +/-11.00 0.008% * 0.0095% (0.14 1.0 0.02 0.02) = 0.000% HN SER 113 - QA GLY 87 39.78 +/- 9.56 0.011% * 0.0050% (0.08 1.0 0.02 0.02) = 0.000% HN ALA 116 - QA GLY 87 46.65 +/-11.09 0.009% * 0.0032% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 2.78 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 = 0.526, support = 1.6, residual support = 2.57: O HN GLY 87 - QA GLY 87 2.19 +/- 0.08 34.812% * 41.5722% (0.75 10.0 1.00 1.26) = 52.417% kept O HN GLY 86 - QA GLY 86 2.27 +/- 0.05 31.204% * 31.1526% (0.28 10.0 2.52 5.03) = 35.209% kept O HN GLY 87 - QA GLY 86 2.97 +/- 0.02 13.873% * 23.2212% (0.27 10.0 1.55 1.13) = 11.668% kept HN GLY 86 - QA GLY 87 4.09 +/- 0.25 5.549% * 3.4529% (0.77 1.0 0.80 1.13) = 0.694% kept HN ASP- 93 - QA GLY 87 9.41 +/- 4.16 6.540% * 0.0222% (0.20 1.0 0.02 0.02) = 0.005% HN MET 96 - QA GLY 86 14.50 +/- 5.60 3.665% * 0.0203% (0.18 1.0 0.02 0.02) = 0.003% HN MET 96 - QA GLY 87 13.80 +/- 5.01 1.187% * 0.0564% (0.51 1.0 0.02 0.02) = 0.002% HN LYS+ 99 - QA GLY 87 14.58 +/- 4.88 0.386% * 0.0485% (0.43 1.0 0.02 0.02) = 0.001% HN ASP- 93 - QA GLY 86 10.99 +/- 3.92 1.450% * 0.0080% (0.07 1.0 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 87 16.23 +/- 1.91 0.099% * 0.0863% (0.77 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - QA GLY 86 14.77 +/- 5.19 0.486% * 0.0175% (0.16 1.0 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 87 17.03 +/- 1.96 0.086% * 0.0893% (0.80 1.0 0.02 0.02) = 0.000% HN LEU 31 - QA GLY 86 17.04 +/- 1.07 0.077% * 0.0322% (0.29 1.0 0.02 0.02) = 0.000% HN GLY 64 - QA GLY 86 17.30 +/- 1.54 0.075% * 0.0312% (0.28 1.0 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 87 28.33 +/- 9.10 0.039% * 0.0485% (0.43 1.0 0.02 0.02) = 0.000% HN GLY 108 - QA GLY 86 28.56 +/- 8.74 0.038% * 0.0175% (0.16 1.0 0.02 0.02) = 0.000% HN LEU 31 - HA2 GLY 76 17.10 +/- 1.27 0.078% * 0.0072% (0.06 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HA2 GLY 76 26.69 +/- 6.95 0.137% * 0.0039% (0.04 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - QA GLY 87 44.44 +/-10.42 0.008% * 0.0564% (0.51 1.0 0.02 0.02) = 0.000% HN GLY 64 - HA2 GLY 76 20.21 +/- 1.29 0.046% * 0.0070% (0.06 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA2 GLY 76 25.08 +/- 1.16 0.024% * 0.0070% (0.06 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - QA GLY 86 44.67 +/-10.31 0.008% * 0.0203% (0.18 1.0 0.02 0.02) = 0.000% HN GLY 108 - HA2 GLY 76 39.74 +/-13.72 0.040% * 0.0039% (0.04 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA2 GLY 76 25.59 +/- 1.47 0.023% * 0.0067% (0.06 1.0 0.02 0.02) = 0.000% HN MET 96 - HA2 GLY 76 25.79 +/- 4.77 0.030% * 0.0046% (0.04 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HA2 GLY 76 57.84 +/-16.56 0.013% * 0.0046% (0.04 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HA2 GLY 76 25.43 +/- 4.36 0.030% * 0.0018% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.01 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 = 0.415, support = 2.01, residual support = 36.1: HN THR 85 - QA GLY 86 4.25 +/- 0.18 32.226% * 51.5061% (0.47 2.23 44.67) = 77.789% kept HN VAL 84 - QA GLY 86 5.72 +/- 0.45 14.181% * 17.2051% (0.18 1.89 9.00) = 11.434% kept HN THR 85 - QA GLY 87 5.30 +/- 0.66 17.590% * 5.3405% (0.16 0.69 6.83) = 4.402% kept HN VAL 82 - QA GLY 86 8.58 +/- 0.61 4.198% * 15.8896% (0.66 0.49 0.02) = 3.126% kept HN VAL 82 - QA GLY 87 7.72 +/- 1.84 7.574% * 4.4987% (0.22 0.41 0.02) = 1.597% kept HN VAL 84 - QA GLY 87 5.69 +/- 1.27 17.789% * 1.8844% (0.06 0.62 2.88) = 1.571% kept HN LEU 61 - QA GLY 86 14.05 +/- 1.24 0.956% * 0.3978% (0.40 0.02 0.02) = 0.018% HN VAL 82 - HA2 GLY 76 17.73 +/- 0.93 0.460% * 0.6601% (0.66 0.02 0.02) = 0.014% HN LEU 61 - HA2 GLY 76 17.12 +/- 1.71 0.565% * 0.4012% (0.40 0.02 0.02) = 0.011% HN LEU 61 - QA GLY 87 12.51 +/- 2.05 1.662% * 0.1328% (0.13 0.02 0.02) = 0.010% HN MET 1 - HA2 GLY 76 19.63 +/- 1.04 0.332% * 0.4337% (0.44 0.02 0.02) = 0.007% HN LEU 57 - HA2 GLY 76 15.20 +/- 0.92 0.731% * 0.1835% (0.18 0.02 0.02) = 0.006% HN THR 85 - HA2 GLY 76 24.36 +/- 1.29 0.178% * 0.4667% (0.47 0.02 0.02) = 0.004% HN LEU 57 - QA GLY 86 18.56 +/- 1.77 0.441% * 0.1819% (0.18 0.02 0.02) = 0.004% HN VAL 84 - HA2 GLY 76 21.83 +/- 1.31 0.249% * 0.1835% (0.18 0.02 0.02) = 0.002% HN MET 1 - QA GLY 86 29.60 +/- 1.19 0.097% * 0.4299% (0.43 0.02 0.02) = 0.002% HN LEU 57 - QA GLY 87 16.27 +/- 2.13 0.667% * 0.0608% (0.06 0.02 0.02) = 0.002% HN MET 1 - QA GLY 87 29.35 +/- 2.25 0.102% * 0.1436% (0.14 0.02 0.02) = 0.001% Distance limit 4.40 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 = 0.276, support = 0.326, residual support = 0.106: HN ASP- 83 - QA GLY 87 5.65 +/- 1.86 28.629% * 11.0590% (0.09 0.53 0.16) = 43.397% kept HN MET 102 - HA2 GLY 76 28.50 +/-10.05 5.281% * 33.3069% (0.54 0.28 0.13) = 24.110% kept HN ASP- 83 - QA GLY 86 5.31 +/- 0.80 30.243% * 5.0086% (0.28 0.08 0.02) = 20.762% kept HN GLU- 101 - HA2 GLY 76 28.35 +/- 8.99 2.673% * 11.4047% (0.28 0.18 0.02) = 4.179% kept HN VAL 39 - QA GLY 86 12.62 +/- 2.13 2.650% * 3.5719% (0.81 0.02 0.02) = 1.297% kept HN SER 103 - HA2 GLY 76 30.27 +/-10.23 1.905% * 4.5248% (0.11 0.18 0.02) = 1.181% kept HN GLN 56 - HA2 GLY 76 12.66 +/- 1.33 2.486% * 3.0704% (0.69 0.02 0.02) = 1.046% kept HN MET 102 - QA GLY 86 17.50 +/- 6.75 2.230% * 2.3574% (0.53 0.02 0.02) = 0.721% kept HN GLU- 101 - QA GLY 86 16.68 +/- 6.33 2.680% * 1.2430% (0.28 0.02 0.02) = 0.457% kept HN LEU 28 - HA2 GLY 76 17.70 +/- 1.23 0.813% * 3.4773% (0.78 0.02 0.02) = 0.387% kept HN LEU 28 - QA GLY 86 18.19 +/- 1.13 0.738% * 3.4471% (0.78 0.02 0.02) = 0.349% kept HN VAL 39 - HA2 GLY 76 19.30 +/- 1.53 0.688% * 3.6031% (0.81 0.02 0.02) = 0.340% kept HN MET 102 - QA GLY 87 17.27 +/- 6.98 2.681% * 0.7873% (0.18 0.02 0.02) = 0.289% kept HN VAL 39 - QA GLY 87 14.35 +/- 2.08 1.589% * 1.1929% (0.27 0.02 0.02) = 0.260% kept HN SER 103 - QA GLY 86 18.87 +/- 7.03 3.163% * 0.4932% (0.11 0.02 0.02) = 0.214% kept HN GLN 56 - QA GLY 86 21.45 +/- 1.54 0.470% * 3.0438% (0.69 0.02 0.02) = 0.196% kept HN GLU- 101 - QA GLY 87 16.73 +/- 6.69 3.382% * 0.4151% (0.09 0.02 0.02) = 0.192% kept HN LEU 28 - QA GLY 87 17.58 +/- 1.89 1.014% * 1.1512% (0.26 0.02 0.02) = 0.160% kept HN GLU- 3 - HA2 GLY 76 13.87 +/- 0.85 1.653% * 0.6438% (0.15 0.02 0.02) = 0.146% kept HN ASP- 83 - HA2 GLY 76 20.94 +/- 1.11 0.505% * 1.2539% (0.28 0.02 0.02) = 0.087% HN GLN 56 - QA GLY 87 19.41 +/- 1.91 0.619% * 1.0165% (0.23 0.02 0.02) = 0.086% HN SER 103 - QA GLY 87 18.69 +/- 7.46 3.051% * 0.1647% (0.04 0.02 0.02) = 0.069% HN ASP- 112 - HA2 GLY 76 49.76 +/-15.33 0.131% * 1.2539% (0.28 0.02 0.02) = 0.022% HN GLU- 3 - QA GLY 86 27.34 +/- 1.23 0.228% * 0.6382% (0.14 0.02 0.02) = 0.020% HN ASP- 112 - QA GLY 86 37.58 +/- 9.19 0.112% * 1.2430% (0.28 0.02 0.02) = 0.019% HN GLU- 3 - QA GLY 87 27.15 +/- 2.21 0.262% * 0.2131% (0.05 0.02 0.02) = 0.008% HN ASP- 112 - QA GLY 87 37.31 +/- 9.45 0.127% * 0.4151% (0.09 0.02 0.02) = 0.007% Distance limit 3.65 A violated in 4 structures by 0.80 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 2691 (6.91, 2.77, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.959, support = 3.44, residual support = 54.9: O HD22 ASN 88 - QB ASN 88 3.19 +/- 0.39 96.990% * 99.8631% (0.96 10.0 3.44 54.95) = 99.998% kept HN GLY 59 - QB ASN 88 15.65 +/- 2.27 1.305% * 0.0586% (0.56 1.0 0.02 0.02) = 0.001% QD TYR 22 - QB ASN 88 15.61 +/- 1.46 1.013% * 0.0464% (0.45 1.0 0.02 0.02) = 0.000% QD TYR 77 - QB ASN 88 17.62 +/- 1.64 0.692% * 0.0319% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.69, support = 4.05, residual support = 53.8: O HN ASN 88 - QB ASN 88 2.57 +/- 0.30 80.289% * 85.6703% (0.68 10.0 4.09 54.95) = 97.483% kept HN ASP- 83 - QB ASN 88 5.60 +/- 1.73 13.034% * 13.5911% (0.96 1.0 2.26 7.94) = 2.511% kept HN VAL 39 - QB ASN 88 13.37 +/- 3.23 2.223% * 0.0756% (0.60 1.0 0.02 0.71) = 0.002% HN THR 11 - QB ASN 88 8.62 +/- 2.05 2.925% * 0.0468% (0.37 1.0 0.02 0.02) = 0.002% HN GLU- 101 - QB ASN 88 17.51 +/- 5.78 0.548% * 0.1204% (0.96 1.0 0.02 0.02) = 0.001% HN ASP- 105 - QB ASN 88 23.18 +/- 7.84 0.345% * 0.0857% (0.68 1.0 0.02 0.02) = 0.000% HN GLN 56 - QB ASN 88 18.73 +/- 2.65 0.271% * 0.1042% (0.83 1.0 0.02 0.02) = 0.000% HN LEU 28 - QB ASN 88 18.39 +/- 1.91 0.250% * 0.0857% (0.68 1.0 0.02 0.02) = 0.000% HN GLU- 3 - QB ASN 88 26.74 +/- 2.06 0.077% * 0.0999% (0.80 1.0 0.02 0.02) = 0.000% HN ASP- 112 - QB ASN 88 38.48 +/- 8.69 0.037% * 0.1204% (0.96 1.0 0.02 0.02) = 0.000% Distance limit 3.94 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 = 4.52, residual support = 14.6: HN GLU- 89 - QB ASN 88 2.82 +/- 0.48 85.785% * 99.3289% (0.99 4.52 14.58) = 99.967% kept HN ASP- 15 - QB ASN 88 10.18 +/- 3.06 11.552% * 0.2158% (0.48 0.02 0.02) = 0.029% HN GLU- 60 - QB ASN 88 14.24 +/- 2.49 2.125% * 0.0987% (0.22 0.02 0.02) = 0.002% HN LYS+ 69 - QB ASN 88 22.44 +/- 1.72 0.236% * 0.2689% (0.60 0.02 0.02) = 0.001% HN LEU 68 - QB ASN 88 20.95 +/- 1.77 0.302% * 0.0877% (0.20 0.02 0.02) = 0.000% Distance limit 4.33 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 = 54.9: O HD21 ASN 88 - QB ASN 88 2.50 +/- 0.41 96.671% * 99.7724% (0.96 10.0 3.44 54.95) = 99.998% kept HN PHE 16 - QB ASN 88 11.12 +/- 2.93 2.633% * 0.0710% (0.68 1.0 0.02 0.02) = 0.002% HN TYR 77 - QB ASN 88 20.36 +/- 1.62 0.225% * 0.0710% (0.68 1.0 0.02 0.02) = 0.000% HE21 GLN 56 - QB ASN 88 19.44 +/- 3.33 0.316% * 0.0353% (0.34 1.0 0.02 0.02) = 0.000% HN ASP- 75 - QB ASN 88 23.04 +/- 1.56 0.154% * 0.0503% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.877, support = 1.78, residual support = 3.33: QG2 VAL 84 - QB ASN 88 7.06 +/- 1.13 18.926% * 38.4579% (0.99 1.00 2.24 4.15) = 42.050% kept QG2 THR 10 - QB ASN 88 7.28 +/- 1.57 19.923% * 22.8299% (0.69 1.00 1.91 2.67) = 26.277% kept QG1 VAL 84 - QB ASN 88 7.36 +/- 1.20 16.963% * 19.7445% (0.86 1.00 1.33 4.15) = 19.350% kept QG2 VAL 39 - QB ASN 88 9.69 +/- 3.96 15.230% * 12.1042% (0.92 1.00 0.76 0.71) = 10.651% kept QG2 ILE 9 - QB ASN 88 10.64 +/- 1.78 6.611% * 2.3533% (0.89 1.00 0.15 0.02) = 0.899% kept QD1 ILE 9 - QB ASN 88 11.73 +/- 2.16 4.511% * 1.7213% (0.80 1.00 0.13 0.02) = 0.449% kept T QD1 LEU 68 - QB ASN 88 16.43 +/- 1.52 1.446% * 1.8050% (0.52 10.00 0.02 0.02) = 0.151% kept QG2 ILE 79 - QB ASN 88 11.24 +/- 1.16 4.563% * 0.3423% (0.99 1.00 0.02 0.02) = 0.090% QD2 LEU 61 - QB ASN 88 11.53 +/- 3.21 6.373% * 0.0954% (0.28 1.00 0.02 0.02) = 0.035% QD2 LEU 37 - QB ASN 88 13.88 +/- 2.26 2.831% * 0.1538% (0.45 1.00 0.02 0.02) = 0.025% HG LEU 71 - QB ASN 88 19.52 +/- 2.34 0.865% * 0.3245% (0.94 1.00 0.02 0.02) = 0.016% QD1 LEU 50 - QB ASN 88 15.27 +/- 1.69 1.758% * 0.0679% (0.20 1.00 0.02 0.02) = 0.007% Distance limit 4.70 A violated in 5 structures by 0.84 A, kept. Peak 2696 (4.49, 2.47, 41.22 ppm): 24 chemical-shift based assignments, quality = 0.908, support = 2.63, residual support = 30.9: O T HA ASP- 90 - HB3 ASP- 90 2.64 +/- 0.18 52.428% * 85.2533% (0.92 10.0 10.00 2.60 31.41) = 96.352% kept HA THR 14 - QB ASP- 15 4.25 +/- 0.28 13.231% * 12.1264% (0.72 1.0 1.00 3.63 19.30) = 3.459% kept HA ALA 13 - HB3 ASP- 83 6.89 +/- 1.62 6.624% * 0.8684% (0.18 1.0 1.00 1.02 0.02) = 0.124% kept T HA ASP- 90 - QB ASP- 15 13.30 +/- 3.78 2.199% * 0.7380% (0.79 1.0 10.00 0.02 0.02) = 0.035% T HA ASP- 90 - HB3 ASP- 83 9.67 +/- 1.95 1.836% * 0.2106% (0.23 1.0 10.00 0.02 0.02) = 0.008% HA THR 62 - HB3 ASP- 90 16.23 +/- 4.35 3.687% * 0.0853% (0.92 1.0 1.00 0.02 0.02) = 0.007% HA ALA 13 - QB ASP- 15 7.11 +/- 0.55 2.925% * 0.0596% (0.64 1.0 1.00 0.02 0.02) = 0.004% HA ALA 13 - HB3 ASP- 90 11.91 +/- 2.87 1.350% * 0.0689% (0.74 1.0 1.00 0.02 0.02) = 0.002% HB THR 11 - QB ASP- 15 8.05 +/- 1.18 2.385% * 0.0334% (0.36 1.0 1.00 0.02 0.02) = 0.002% HB THR 11 - HB3 ASP- 90 12.62 +/- 3.17 1.324% * 0.0386% (0.41 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - HB3 ASP- 90 14.07 +/- 2.99 0.600% * 0.0771% (0.83 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 93 - HB3 ASP- 90 11.15 +/- 0.81 0.803% * 0.0522% (0.56 1.0 1.00 0.02 0.02) = 0.001% HA MET 96 - HB3 ASP- 83 16.96 +/- 5.54 2.083% * 0.0154% (0.17 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 93 - QB ASP- 15 16.92 +/- 3.97 0.614% * 0.0452% (0.49 1.0 1.00 0.02 0.02) = 0.001% HA MET 96 - HB3 ASP- 90 16.66 +/- 3.27 0.424% * 0.0625% (0.67 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - HB3 ASP- 83 10.01 +/- 1.51 1.220% * 0.0191% (0.20 1.0 1.00 0.02 0.02) = 0.001% HB THR 11 - HB3 ASP- 83 8.45 +/- 1.67 2.184% * 0.0095% (0.10 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - HB3 ASP- 83 12.91 +/- 3.86 1.453% * 0.0129% (0.14 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 90 16.03 +/- 3.21 0.399% * 0.0354% (0.38 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - QB ASP- 15 20.92 +/- 4.53 0.247% * 0.0541% (0.58 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - QB ASP- 15 19.32 +/- 2.85 0.169% * 0.0738% (0.79 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 83 9.73 +/- 0.86 1.213% * 0.0087% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA THR 62 - HB3 ASP- 83 14.51 +/- 2.17 0.386% * 0.0211% (0.23 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ASP- 15 16.90 +/- 1.18 0.215% * 0.0306% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.24 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 = 3.59, residual support = 31.4: O T HA ASP- 90 - HB2 ASP- 90 2.94 +/- 0.23 77.094% * 99.5100% (0.92 10.0 10.00 3.59 31.41) = 99.976% kept HA THR 62 - HB2 ASP- 90 15.86 +/- 4.50 11.990% * 0.0995% (0.92 1.0 1.00 0.02 0.02) = 0.016% HB THR 11 - HB2 ASP- 90 13.04 +/- 3.12 3.730% * 0.0450% (0.41 1.0 1.00 0.02 0.02) = 0.002% HA ASP- 93 - HB2 ASP- 90 10.28 +/- 0.94 2.193% * 0.0609% (0.56 1.0 1.00 0.02 0.02) = 0.002% HA ALA 13 - HB2 ASP- 90 12.55 +/- 2.66 1.587% * 0.0804% (0.74 1.0 1.00 0.02 0.02) = 0.002% HA MET 96 - HB2 ASP- 90 15.88 +/- 3.50 1.434% * 0.0729% (0.67 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - HB2 ASP- 90 14.69 +/- 2.83 0.939% * 0.0900% (0.83 1.0 1.00 0.02 0.02) = 0.001% HA ASP- 44 - HB2 ASP- 90 16.12 +/- 3.29 1.034% * 0.0413% (0.38 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.08 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 = 4.39, residual support = 31.4: O HN ASP- 90 - HB2 ASP- 90 3.25 +/- 0.54 92.840% * 99.7567% (0.92 10.0 4.39 31.41) = 99.998% kept HN ASP- 93 - HB2 ASP- 90 9.23 +/- 1.09 6.253% * 0.0135% (0.13 1.0 0.02 0.02) = 0.001% HN ASP- 52 - HB2 ASP- 90 20.44 +/- 2.83 0.542% * 0.0835% (0.77 1.0 0.02 0.02) = 0.000% HN ASP- 70 - HB2 ASP- 90 25.07 +/- 2.79 0.244% * 0.0897% (0.83 1.0 0.02 0.02) = 0.000% HN THR 111 - HB2 ASP- 90 40.09 +/- 8.69 0.121% * 0.0566% (0.52 1.0 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.13 A, kept. Peak 2700 (8.25, 4.49, 54.81 ppm): 5 chemical-shift based assignments, quality = 0.876, support = 3.95, residual support = 31.4: O HN ASP- 90 - HA ASP- 90 2.56 +/- 0.29 96.400% * 99.7567% (0.88 10.0 3.95 31.41) = 99.999% kept HN ASP- 93 - HA ASP- 90 8.42 +/- 0.64 3.121% * 0.0135% (0.12 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA ASP- 90 20.90 +/- 2.93 0.279% * 0.0835% (0.73 1.0 0.02 0.02) = 0.000% HN ASP- 70 - HA ASP- 90 25.34 +/- 3.00 0.162% * 0.0897% (0.79 1.0 0.02 0.02) = 0.000% HN THR 111 - HA ASP- 90 39.30 +/- 7.87 0.039% * 0.0566% (0.50 1.0 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.868, support = 3.59, residual support = 20.2: O HN PHE 91 - HA ASP- 90 3.04 +/- 0.41 85.161% * 95.3319% (0.87 10.0 3.60 20.33) = 99.342% kept HN LYS+ 92 - HA ASP- 90 6.17 +/- 0.43 12.289% * 4.3632% (0.50 1.0 1.60 0.24) = 0.656% kept HN LEU 35 - HA ASP- 90 19.12 +/- 3.01 0.496% * 0.0962% (0.88 1.0 0.02 0.02) = 0.001% HN ASP- 30 - HA ASP- 90 21.25 +/- 3.48 0.523% * 0.0622% (0.57 1.0 0.02 0.02) = 0.000% HN ASP- 44 - HA ASP- 90 15.59 +/- 3.02 1.212% * 0.0240% (0.22 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA ASP- 90 23.66 +/- 3.37 0.278% * 0.0297% (0.27 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA ASP- 90 47.06 +/- 8.83 0.041% * 0.0928% (0.85 1.0 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.05 A, kept. Peak 2702 (8.03, 2.55, 41.22 ppm): 6 chemical-shift based assignments, quality = 0.333, support = 3.49, residual support = 16.0: HN PHE 91 - HB2 ASP- 90 3.55 +/- 0.58 79.220% * 44.5504% (0.21 4.10 20.33) = 78.638% kept HN LYS+ 92 - HB2 ASP- 90 6.26 +/- 0.53 17.847% * 53.6094% (0.80 1.27 0.24) = 21.318% kept HN ASP- 44 - HB2 ASP- 90 16.15 +/- 3.24 1.717% * 0.9741% (0.92 0.02 0.02) = 0.037% HN LEU 35 - HB2 ASP- 90 19.57 +/- 3.13 0.860% * 0.2714% (0.26 0.02 0.02) = 0.005% HN LYS+ 109 - HB2 ASP- 90 34.41 +/- 8.72 0.287% * 0.1932% (0.18 0.02 0.02) = 0.001% HN VAL 114 - HB2 ASP- 90 47.84 +/- 9.65 0.069% * 0.4014% (0.38 0.02 0.02) = 0.001% Distance limit 3.51 A violated in 0 structures by 0.21 A, kept. Peak 2703 (8.26, 2.47, 41.22 ppm): 18 chemical-shift based assignments, quality = 0.875, support = 3.42, residual support = 31.4: O HN ASP- 90 - HB3 ASP- 90 2.93 +/- 0.39 83.696% * 99.3635% (0.87 10.0 3.42 31.41) = 99.992% kept HN ASP- 90 - QB ASP- 15 12.33 +/- 3.26 3.802% * 0.0860% (0.76 1.0 0.02 0.02) = 0.004% HN ASP- 90 - HB3 ASP- 83 8.23 +/- 1.67 6.262% * 0.0246% (0.22 1.0 0.02 0.02) = 0.002% HN ASP- 52 - QB ASP- 15 16.43 +/- 2.68 0.848% * 0.0552% (0.49 1.0 0.02 0.02) = 0.001% HN ASP- 55 - QB ASP- 15 16.77 +/- 3.31 1.184% * 0.0227% (0.20 1.0 0.02 0.02) = 0.000% HN ASP- 70 - HB3 ASP- 90 25.38 +/- 2.78 0.196% * 0.1048% (0.92 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HB3 ASP- 90 20.63 +/- 2.82 0.313% * 0.0637% (0.56 1.0 0.02 0.02) = 0.000% HN SER 103 - HB3 ASP- 90 21.79 +/- 7.48 1.058% * 0.0184% (0.16 1.0 0.02 0.02) = 0.000% HN ASP- 70 - QB ASP- 15 23.11 +/- 2.39 0.214% * 0.0907% (0.80 1.0 0.02 0.02) = 0.000% HN SER 103 - QB ASP- 15 23.44 +/- 7.17 0.620% * 0.0159% (0.14 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HB3 ASP- 90 22.35 +/- 3.08 0.250% * 0.0262% (0.23 1.0 0.02 0.02) = 0.000% HN ASP- 70 - HB3 ASP- 83 23.45 +/- 1.22 0.189% * 0.0259% (0.23 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HB3 ASP- 83 20.90 +/- 0.98 0.253% * 0.0157% (0.14 1.0 0.02 0.02) = 0.000% HN SER 103 - HB3 ASP- 83 21.23 +/- 6.50 0.728% * 0.0045% (0.04 1.0 0.02 0.02) = 0.000% HN THR 111 - HB3 ASP- 90 40.49 +/- 8.36 0.064% * 0.0358% (0.32 1.0 0.02 0.02) = 0.000% HN THR 111 - QB ASP- 15 39.20 +/- 9.11 0.066% * 0.0310% (0.27 1.0 0.02 0.02) = 0.000% HN ASP- 55 - HB3 ASP- 83 22.99 +/- 1.56 0.193% * 0.0065% (0.06 1.0 0.02 0.02) = 0.000% HN THR 111 - HB3 ASP- 83 39.83 +/- 8.82 0.065% * 0.0089% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.168, support = 4.5, residual support = 41.5: O HN ASP- 54 - HB3 ASP- 54 3.31 +/- 0.18 49.216% * 91.3056% (0.17 10.0 4.52 42.31) = 96.348% kept HN PHE 91 - HB3 ASP- 90 4.17 +/- 0.44 26.278% * 6.4122% (0.06 1.0 3.99 20.33) = 3.613% kept HN PHE 91 - HB3 ASP- 83 9.38 +/- 1.92 6.640% * 0.1534% (0.29 1.0 0.02 0.02) = 0.022% HN VAL 114 - HB3 ASP- 54 56.04 +/-19.95 12.164% * 0.0181% (0.03 1.0 0.02 0.02) = 0.005% HN ASP- 30 - HB3 ASP- 83 17.12 +/- 1.54 0.391% * 0.3413% (0.64 1.0 0.02 0.02) = 0.003% HN LEU 35 - HB3 ASP- 83 13.42 +/- 2.11 1.018% * 0.1261% (0.24 1.0 0.02 0.02) = 0.003% HN LEU 71 - HB3 ASP- 54 15.95 +/- 4.09 1.004% * 0.0591% (0.11 1.0 0.02 0.02) = 0.001% HN ASP- 54 - HB3 ASP- 83 23.99 +/- 1.64 0.138% * 0.4086% (0.77 1.0 0.02 0.02) = 0.001% HN LEU 71 - HB3 ASP- 83 21.69 +/- 1.35 0.184% * 0.2643% (0.50 1.0 0.02 0.02) = 0.001% HN THR 106 - HB3 ASP- 83 27.00 +/- 8.52 0.180% * 0.1680% (0.32 1.0 0.02 0.02) = 0.001% HN ASP- 30 - HB3 ASP- 90 21.55 +/- 2.80 0.313% * 0.0715% (0.13 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 54 38.04 +/-13.80 0.560% * 0.0375% (0.07 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB3 ASP- 90 23.34 +/- 3.30 0.173% * 0.0856% (0.16 1.0 0.02 0.02) = 0.000% HN LEU 71 - HB3 ASP- 90 23.37 +/- 2.86 0.229% * 0.0554% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HB3 ASP- 54 23.79 +/- 2.54 0.145% * 0.0763% (0.14 1.0 0.02 0.02) = 0.000% HN THR 106 - HB3 ASP- 90 27.97 +/- 8.77 0.303% * 0.0352% (0.07 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 90 19.53 +/- 2.94 0.357% * 0.0264% (0.05 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB3 ASP- 54 24.06 +/- 4.03 0.212% * 0.0343% (0.06 1.0 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 83 31.33 +/- 1.47 0.059% * 0.0809% (0.15 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB3 ASP- 54 24.10 +/- 1.37 0.132% * 0.0282% (0.05 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 83 47.38 +/-10.64 0.026% * 0.0809% (0.15 1.0 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 54 25.80 +/- 2.67 0.113% * 0.0181% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 ASP- 54 69.32 +/-20.44 0.072% * 0.0124% (0.02 1.0 0.02 0.02) = 0.000% HN THR 2 - HB3 ASP- 90 34.71 +/- 2.84 0.051% * 0.0169% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 ASP- 83 60.39 +/-12.72 0.013% * 0.0553% (0.10 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 ASP- 90 48.24 +/- 9.32 0.020% * 0.0169% (0.03 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HB3 ASP- 90 61.20 +/-10.99 0.010% * 0.0116% (0.02 1.0 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.537, support = 3.76, residual support = 43.4: O HN LYS+ 92 - HA PHE 91 2.31 +/- 0.08 62.743% * 36.2632% (0.40 10.0 3.00 7.21) = 52.663% kept O HN PHE 91 - HA PHE 91 2.89 +/- 0.05 32.214% * 63.4849% (0.69 10.0 4.60 83.71) = 47.336% kept HN ASP- 30 - HA PHE 91 19.82 +/- 3.96 0.434% * 0.0414% (0.45 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA PHE 91 18.24 +/- 3.48 0.233% * 0.0641% (0.70 1.0 0.02 0.02) = 0.000% HN PHE 91 - HA TYR 100 16.44 +/- 6.40 1.179% * 0.0102% (0.11 1.0 0.02 0.02) = 0.000% HN ASP- 44 - HA PHE 91 15.31 +/- 3.56 0.625% * 0.0160% (0.17 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HA TYR 100 15.80 +/- 5.28 1.372% * 0.0059% (0.06 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA PHE 91 22.64 +/- 4.13 0.134% * 0.0198% (0.22 1.0 0.02 0.02) = 0.000% HN LEU 35 - HA TYR 100 20.43 +/- 5.67 0.168% * 0.0103% (0.11 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HA TYR 100 22.18 +/- 6.21 0.204% * 0.0067% (0.07 1.0 0.02 0.02) = 0.000% HN ASP- 44 - HA TYR 100 18.55 +/- 6.03 0.468% * 0.0026% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA PHE 91 46.15 +/- 9.53 0.017% * 0.0618% (0.68 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HA TYR 100 29.57 +/- 7.90 0.189% * 0.0032% (0.03 1.0 0.02 0.02) = 0.000% HN VAL 114 - HA TYR 100 40.15 +/- 5.84 0.020% * 0.0100% (0.11 1.0 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.191, support = 4.29, residual support = 76.8: O T HA PHE 91 - HB2 PHE 91 2.76 +/- 0.26 63.947% * 58.1748% (0.15 10.0 10.00 4.34 83.71) = 89.202% kept HA ASP- 90 - HB2 PHE 91 5.53 +/- 0.70 11.116% * 40.0163% (0.53 1.0 1.00 3.96 20.33) = 10.666% kept HA ASP- 93 - HB2 PHE 91 6.18 +/- 0.76 6.925% * 0.2940% (0.77 1.0 1.00 0.02 0.02) = 0.049% HA THR 14 - HB2 PHE 91 13.88 +/- 3.94 4.069% * 0.2550% (0.66 1.0 1.00 0.02 0.02) = 0.025% HA MET 96 - HB2 PHE 91 11.83 +/- 2.77 3.441% * 0.2881% (0.75 1.0 1.00 0.02 0.02) = 0.024% HB THR 11 - HB2 PHE 91 11.85 +/- 3.09 1.969% * 0.2837% (0.74 1.0 1.00 0.02 0.02) = 0.013% HA THR 41 - HB2 PHE 91 17.07 +/- 4.29 1.565% * 0.1783% (0.46 1.0 1.00 0.02 0.02) = 0.007% HA THR 62 - HB2 PHE 91 14.36 +/- 5.07 1.570% * 0.1547% (0.40 1.0 1.00 0.02 0.02) = 0.006% HA SER 45 - HB2 PHE 91 11.83 +/- 3.81 3.015% * 0.0654% (0.17 1.0 1.00 0.02 0.02) = 0.005% HA ALA 13 - HB2 PHE 91 12.01 +/- 3.22 1.985% * 0.0733% (0.19 1.0 1.00 0.02 0.02) = 0.003% HA LYS+ 20 - HB2 PHE 91 20.58 +/- 3.63 0.289% * 0.0733% (0.19 1.0 1.00 0.02 0.02) = 0.001% HA PRO 23 - HB2 PHE 91 24.62 +/- 3.01 0.111% * 0.1431% (0.37 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.661, support = 4.18, residual support = 82.8: O T HA PHE 91 - HB3 PHE 91 2.78 +/- 0.25 39.341% * 96.0150% (0.68 10.0 10.00 4.18 83.71) = 97.189% kept O T HA TYR 100 - HB2 TYR 100 2.77 +/- 0.16 39.582% * 2.7159% (0.02 10.0 10.00 4.26 52.27) = 2.766% kept T HA TYR 100 - HB3 PHE 91 15.72 +/- 6.01 1.551% * 0.4726% (0.33 1.0 10.00 0.02 0.02) = 0.019% HA ASP- 93 - HB3 PHE 91 5.86 +/- 0.79 4.954% * 0.0560% (0.40 1.0 1.00 0.02 0.02) = 0.007% HA SER 45 - HB3 PHE 91 11.63 +/- 3.86 2.029% * 0.0997% (0.71 1.0 1.00 0.02 0.02) = 0.005% HA MET 96 - HB3 PHE 91 11.79 +/- 2.87 4.300% * 0.0431% (0.31 1.0 1.00 0.02 0.02) = 0.005% HA THR 41 - HB3 PHE 91 16.92 +/- 4.18 1.180% * 0.1127% (0.80 1.0 1.00 0.02 0.02) = 0.003% T HA PHE 91 - HB2 TYR 100 17.28 +/- 5.85 1.103% * 0.0552% (0.04 1.0 10.00 0.02 0.02) = 0.002% HB THR 11 - HB3 PHE 91 12.12 +/- 2.84 0.762% * 0.0744% (0.53 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - HB3 PHE 91 14.23 +/- 3.32 1.353% * 0.0256% (0.18 1.0 1.00 0.02 0.02) = 0.001% T HA SER 45 - HB2 TYR 100 19.40 +/- 6.02 0.533% * 0.0573% (0.04 1.0 10.00 0.02 0.02) = 0.001% HA LYS+ 20 - HB3 PHE 91 20.58 +/- 3.57 0.157% * 0.1031% (0.73 1.0 1.00 0.02 0.02) = 0.000% HB THR 10 - HB3 PHE 91 13.18 +/- 2.52 0.661% * 0.0227% (0.16 1.0 1.00 0.02 0.76) = 0.000% HA PRO 23 - HB3 PHE 91 24.59 +/- 3.04 0.065% * 0.1150% (0.81 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 TYR 100 23.90 +/- 8.42 0.535% * 0.0059% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA THR 41 - HB2 TYR 100 20.26 +/- 7.43 0.356% * 0.0065% (0.05 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 93 - HB2 TYR 100 15.92 +/- 3.09 0.352% * 0.0032% (0.02 1.0 1.00 0.02 0.02) = 0.000% HA MET 96 - HB2 TYR 100 13.38 +/- 1.63 0.411% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.000% HB THR 11 - HB2 TYR 100 20.34 +/- 6.26 0.212% * 0.0043% (0.03 1.0 1.00 0.02 0.02) = 0.000% HA THR 14 - HB2 TYR 100 22.31 +/- 6.59 0.379% * 0.0015% (0.01 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB2 TYR 100 27.60 +/- 7.23 0.074% * 0.0066% (0.05 1.0 1.00 0.02 0.02) = 0.000% HB THR 10 - HB2 TYR 100 22.02 +/- 4.91 0.109% * 0.0013% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.718, support = 4.24, residual support = 75.5: O HN PHE 91 - HB3 PHE 91 3.04 +/- 0.37 53.666% * 85.8070% (0.73 10.0 4.30 83.71) = 89.296% kept HN LYS+ 92 - HB3 PHE 91 3.56 +/- 0.53 39.752% * 13.8826% (0.62 1.0 3.80 7.21) = 10.701% kept HN ASP- 44 - HB3 PHE 91 14.42 +/- 3.50 1.822% * 0.0393% (0.33 1.0 0.02 0.02) = 0.001% HN LEU 35 - HB3 PHE 91 17.20 +/- 3.05 0.516% * 0.0905% (0.77 1.0 0.02 0.02) = 0.001% HN ASP- 30 - HB3 PHE 91 19.02 +/- 3.98 0.447% * 0.0429% (0.36 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB3 PHE 91 22.23 +/- 4.10 0.248% * 0.0168% (0.14 1.0 0.02 0.02) = 0.000% HN PHE 91 - HB2 TYR 100 17.45 +/- 5.88 0.816% * 0.0049% (0.04 1.0 0.02 0.02) = 0.000% HN LYS+ 92 - HB2 TYR 100 17.00 +/- 4.82 0.883% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB3 PHE 91 46.41 +/- 9.71 0.036% * 0.0955% (0.81 1.0 0.02 0.02) = 0.000% HN LEU 35 - HB2 TYR 100 21.08 +/- 6.02 0.367% * 0.0052% (0.04 1.0 0.02 0.02) = 0.000% HN ASP- 44 - HB2 TYR 100 19.20 +/- 6.17 0.668% * 0.0023% (0.02 1.0 0.02 0.02) = 0.000% HN ASP- 30 - HB2 TYR 100 23.07 +/- 6.36 0.294% * 0.0025% (0.02 1.0 0.02 0.02) = 0.000% HN ASP- 54 - HB2 TYR 100 30.32 +/- 7.78 0.418% * 0.0010% (0.01 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 TYR 100 39.46 +/- 5.76 0.067% * 0.0055% (0.05 1.0 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.745, support = 4.21, residual support = 79.5: O HN PHE 91 - HB2 PHE 91 2.78 +/- 0.69 58.507% * 91.4182% (0.77 10.0 4.23 83.71) = 94.497% kept HN LYS+ 92 - HB2 PHE 91 3.79 +/- 0.60 37.563% * 8.2880% (0.37 1.0 3.73 7.21) = 5.500% kept HN ASP- 44 - HB2 PHE 91 14.52 +/- 3.79 2.755% * 0.0181% (0.15 1.0 0.02 0.02) = 0.001% HN LEU 35 - HB2 PHE 91 17.32 +/- 3.21 0.368% * 0.0906% (0.76 1.0 0.02 0.02) = 0.001% HN ASP- 30 - HB2 PHE 91 19.16 +/- 4.21 0.471% * 0.0664% (0.56 1.0 0.02 0.02) = 0.001% HN ASP- 54 - HB2 PHE 91 22.11 +/- 3.93 0.320% * 0.0343% (0.29 1.0 0.02 0.02) = 0.000% HN VAL 114 - HB2 PHE 91 46.61 +/- 9.47 0.017% * 0.0844% (0.71 1.0 0.02 0.02) = 0.000% Distance limit 3.45 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 = 4.91, residual support = 83.7: O T QD PHE 91 - HB2 PHE 91 2.51 +/- 0.16 99.971% * 99.8222% (0.50 10.0 10.00 4.91 83.71) = 100.000% kept HH2 TRP 117 - HB2 PHE 91 57.88 +/-10.19 0.013% * 0.1540% (0.76 1.0 1.00 0.02 0.02) = 0.000% HD1 TRP 117 - HB2 PHE 91 56.62 +/-10.63 0.017% * 0.0238% (0.12 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 4.84, residual support = 83.7: O T QD PHE 91 - HB3 PHE 91 2.46 +/- 0.16 97.244% * 99.7548% (0.53 10.0 10.00 4.84 83.71) = 99.998% kept T QD PHE 91 - HB2 TYR 100 15.31 +/- 6.00 2.686% * 0.0573% (0.03 1.0 10.00 0.02 0.02) = 0.002% HH2 TRP 117 - HB3 PHE 91 57.60 +/-10.53 0.013% * 0.1539% (0.81 1.0 1.00 0.02 0.02) = 0.000% HD1 TRP 117 - HB3 PHE 91 56.36 +/-10.88 0.019% * 0.0238% (0.13 1.0 1.00 0.02 0.02) = 0.000% HH2 TRP 117 - HB2 TYR 100 51.08 +/- 7.14 0.016% * 0.0088% (0.05 1.0 1.00 0.02 0.02) = 0.000% HD1 TRP 117 - HB2 TYR 100 49.94 +/- 7.37 0.022% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.96, support = 2.95, residual support = 26.8: O T HA ASP- 93 - HB2 ASP- 93 2.69 +/- 0.28 62.977% * 97.4288% (0.96 10.0 10.00 2.96 26.93) = 99.667% kept HA MET 96 - HB2 ASP- 93 7.42 +/- 2.17 10.567% * 1.8294% (0.93 1.0 1.00 0.39 0.02) = 0.314% kept HA THR 62 - HB2 ASP- 93 15.71 +/- 7.44 10.188% * 0.0475% (0.47 1.0 1.00 0.02 0.02) = 0.008% HA SER 45 - HB2 ASP- 93 13.68 +/- 5.86 9.126% * 0.0243% (0.24 1.0 1.00 0.02 0.02) = 0.004% T HA LYS+ 20 - HB2 ASP- 93 21.24 +/- 4.90 0.679% * 0.2715% (0.27 1.0 10.00 0.02 0.02) = 0.003% HA ASP- 90 - HB2 ASP- 93 10.43 +/- 1.12 1.440% * 0.0632% (0.62 1.0 1.00 0.02 0.02) = 0.001% HA PHE 91 - HB2 ASP- 93 8.16 +/- 0.89 2.864% * 0.0217% (0.21 1.0 1.00 0.02 0.02) = 0.001% HB THR 11 - HB2 ASP- 93 15.05 +/- 2.86 0.589% * 0.0957% (0.94 1.0 1.00 0.02 0.02) = 0.001% HA THR 14 - HB2 ASP- 93 17.30 +/- 3.71 0.441% * 0.0816% (0.80 1.0 1.00 0.02 0.02) = 0.001% HA THR 41 - HB2 ASP- 93 17.75 +/- 5.48 0.538% * 0.0632% (0.62 1.0 1.00 0.02 0.02) = 0.001% HA ALA 13 - HB2 ASP- 93 15.65 +/- 2.74 0.455% * 0.0217% (0.21 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB2 ASP- 93 24.81 +/- 5.00 0.135% * 0.0514% (0.51 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.36 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 = 2.94, residual support = 26.8: O T HA ASP- 93 - HB3 ASP- 93 2.69 +/- 0.29 67.653% * 97.4303% (0.93 10.0 10.00 2.96 26.93) = 99.501% kept HA MET 96 - HB3 ASP- 93 6.98 +/- 1.94 16.307% * 1.9576% (0.96 1.0 1.00 0.39 0.02) = 0.482% kept HA THR 62 - HB3 ASP- 93 15.77 +/- 7.76 11.986% * 0.0693% (0.66 1.0 1.00 0.02 0.02) = 0.013% HA ASP- 90 - HB3 ASP- 93 10.63 +/- 1.22 1.421% * 0.0843% (0.80 1.0 1.00 0.02 0.02) = 0.002% T HA LYS+ 20 - HB3 ASP- 93 21.41 +/- 4.84 0.428% * 0.1558% (0.15 1.0 10.00 0.02 0.02) = 0.001% HA THR 14 - HB3 ASP- 93 17.60 +/- 3.49 0.578% * 0.0974% (0.93 1.0 1.00 0.02 0.02) = 0.001% HB THR 11 - HB3 ASP- 93 15.41 +/- 2.63 0.466% * 0.0876% (0.84 1.0 1.00 0.02 0.02) = 0.001% HA THR 41 - HB3 ASP- 93 18.11 +/- 5.34 0.545% * 0.0453% (0.43 1.0 1.00 0.02 0.02) = 0.000% HA ALA 13 - HB3 ASP- 93 16.05 +/- 2.38 0.507% * 0.0379% (0.36 1.0 1.00 0.02 0.02) = 0.000% HA PRO 23 - HB3 ASP- 93 24.89 +/- 5.10 0.110% * 0.0344% (0.33 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.495, support = 1.98, residual support = 11.3: O T QB SER 95 - HA SER 95 2.44 +/- 0.14 66.687% * 65.9756% (0.51 10.0 10.00 1.98 10.69) = 95.276% kept T HB3 SER 67 - HA LYS+ 69 6.33 +/- 0.65 4.604% * 22.3351% (0.17 1.0 10.00 2.07 33.02) = 2.227% kept T HA1 GLY 64 - HA SER 95 17.97 +/- 8.72 14.344% * 5.1651% (0.40 1.0 10.00 0.20 0.11) = 1.604% kept HA LEU 68 - HA LYS+ 69 4.71 +/- 0.07 9.473% * 4.2356% (0.13 1.0 1.00 5.12 48.85) = 0.869% kept T HA VAL 39 - HA SER 95 20.24 +/- 6.75 1.020% * 0.5878% (0.45 1.0 10.00 0.02 0.02) = 0.013% T HA1 GLY 64 - HA LYS+ 69 12.40 +/- 1.51 0.615% * 0.3369% (0.26 1.0 10.00 0.02 0.02) = 0.004% T QB SER 95 - HA LYS+ 69 21.03 +/- 6.41 0.255% * 0.4321% (0.33 1.0 10.00 0.02 0.02) = 0.002% QB SER 103 - HA SER 95 17.15 +/- 4.02 0.550% * 0.0694% (0.53 1.0 1.00 0.02 0.02) = 0.001% T QB SER 113 - HA LYS+ 69 46.18 +/-14.46 0.150% * 0.1484% (0.11 1.0 10.00 0.02 0.02) = 0.000% HB THR 41 - HA SER 95 19.80 +/- 6.34 0.304% * 0.0660% (0.51 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HA SER 95 22.52 +/- 4.39 0.221% * 0.0759% (0.58 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA SER 95 17.12 +/- 5.51 0.492% * 0.0253% (0.19 1.0 1.00 0.02 0.02) = 0.000% T QB SER 113 - HA SER 95 38.05 +/- 8.26 0.050% * 0.2266% (0.17 1.0 10.00 0.02 0.02) = 0.000% HA LEU 68 - HA SER 95 20.94 +/- 6.78 0.344% * 0.0253% (0.19 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 67 - HA SER 95 23.58 +/- 7.08 0.210% * 0.0341% (0.26 1.0 1.00 0.02 0.02) = 0.000% HD2 PRO 17 - HA LYS+ 69 21.58 +/- 1.82 0.107% * 0.0497% (0.38 1.0 1.00 0.02 0.02) = 0.000% QB SER 103 - HA LYS+ 69 27.74 +/- 7.08 0.113% * 0.0455% (0.35 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA SER 95 29.35 +/- 7.73 0.107% * 0.0407% (0.31 1.0 1.00 0.02 0.02) = 0.000% HB THR 41 - HA LYS+ 69 23.62 +/- 2.17 0.086% * 0.0432% (0.33 1.0 1.00 0.02 0.02) = 0.000% HA VAL 39 - HA LYS+ 69 22.99 +/- 1.55 0.086% * 0.0385% (0.30 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 108 - HA LYS+ 69 39.82 +/-13.19 0.096% * 0.0267% (0.21 1.0 1.00 0.02 0.02) = 0.000% HB3 SER 45 - HA LYS+ 69 23.02 +/- 1.28 0.084% * 0.0165% (0.13 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.77 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 = 0.74, support = 4.13, residual support = 56.1: O T HB3 LYS+ 69 - HA LYS+ 69 2.60 +/- 0.20 54.442% * 44.9459% (0.80 10.0 10.00 4.13 56.59) = 66.558% kept T QD LYS+ 69 - HA LYS+ 69 3.23 +/- 0.63 34.425% * 34.6556% (0.62 1.0 10.00 4.21 56.59) = 32.450% kept T HG2 LYS+ 66 - HA LYS+ 69 8.53 +/- 1.26 1.821% * 18.6594% (0.52 1.0 10.00 1.27 4.18) = 0.924% kept HB3 LYS+ 58 - HA LYS+ 69 9.22 +/- 2.39 2.099% * 1.0118% (0.50 1.0 1.00 0.72 0.30) = 0.058% T HG2 LYS+ 66 - HA SER 95 20.65 +/- 8.39 1.345% * 0.1436% (0.26 1.0 10.00 0.02 0.11) = 0.005% HG LEU 61 - HA LYS+ 69 13.21 +/- 2.87 0.838% * 0.0429% (0.77 1.0 1.00 0.02 0.02) = 0.001% T QD LYS+ 69 - HA SER 95 22.72 +/- 6.14 0.192% * 0.1696% (0.30 1.0 10.00 0.02 0.02) = 0.001% T HB3 LYS+ 69 - HA SER 95 24.86 +/- 6.77 0.135% * 0.2199% (0.39 1.0 10.00 0.02 0.02) = 0.001% QD LYS+ 118 - HA LYS+ 69 59.72 +/-17.85 1.219% * 0.0170% (0.30 1.0 1.00 0.02 0.02) = 0.001% HD3 LYS+ 20 - HA SER 95 21.25 +/- 6.59 0.689% * 0.0210% (0.37 1.0 1.00 0.02 0.02) = 0.000% HG LEU 61 - HA SER 95 17.07 +/- 5.92 0.537% * 0.0210% (0.37 1.0 1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA LYS+ 69 16.45 +/- 1.61 0.232% * 0.0429% (0.77 1.0 1.00 0.02 0.02) = 0.000% HB3 LYS+ 58 - HA SER 95 21.17 +/- 5.69 0.338% * 0.0137% (0.24 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HA LYS+ 69 12.24 +/- 1.48 0.592% * 0.0070% (0.12 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA LYS+ 69 14.66 +/- 1.35 0.341% * 0.0113% (0.20 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 21 - HA SER 95 22.09 +/- 5.66 0.490% * 0.0034% (0.06 1.0 1.00 0.02 0.02) = 0.000% HG3 LYS+ 34 - HA SER 95 20.71 +/- 6.18 0.250% * 0.0055% (0.10 1.0 1.00 0.02 0.02) = 0.000% QD LYS+ 118 - HA SER 95 52.16 +/-10.89 0.015% * 0.0083% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.703, support = 1.61, residual support = 2.81: T HG3 LYS+ 66 - HA LYS+ 69 7.62 +/- 1.62 15.401% * 60.4463% (0.81 10.00 1.93 4.18) = 64.806% kept T QB ALA 65 - HA SER 95 17.01 +/- 8.19 16.245% * 15.6469% (0.33 10.00 1.22 0.43) = 17.694% kept T QB ALA 65 - HA LYS+ 69 10.22 +/- 1.63 9.413% * 17.0103% (0.68 10.00 0.65 0.02) = 11.146% kept HG2 LYS+ 58 - HA LYS+ 69 8.60 +/- 2.75 16.685% * 3.5339% (0.77 1.00 1.19 0.30) = 4.105% kept HB3 LYS+ 58 - HA LYS+ 69 9.22 +/- 2.39 10.176% * 2.1747% (0.78 1.00 0.72 0.30) = 1.541% kept HB2 ARG+ 74 - HA LYS+ 69 7.33 +/- 1.29 13.693% * 0.6822% (0.28 1.00 0.64 0.02) = 0.650% kept T HG3 LYS+ 66 - HA SER 95 21.13 +/- 7.94 1.779% * 0.3059% (0.40 10.00 0.02 0.11) = 0.038% HG2 LYS+ 58 - HA SER 95 21.99 +/- 6.29 2.773% * 0.0290% (0.37 1.00 0.02 0.02) = 0.006% QB ALA 13 - HA SER 95 16.12 +/- 3.31 2.313% * 0.0266% (0.34 1.00 0.02 0.02) = 0.004% HB3 LYS+ 58 - HA SER 95 21.17 +/- 5.69 1.805% * 0.0295% (0.38 1.00 0.02 0.02) = 0.004% QB ALA 13 - HA LYS+ 69 19.76 +/- 1.48 0.664% * 0.0543% (0.70 1.00 0.02 0.02) = 0.003% QG2 THR 10 - HA LYS+ 69 14.90 +/- 1.60 1.773% * 0.0099% (0.13 1.00 0.02 0.02) = 0.001% HG13 ILE 9 - HA LYS+ 69 16.15 +/- 1.65 1.160% * 0.0139% (0.18 1.00 0.02 0.02) = 0.001% HG2 ARG+ 78 - HA LYS+ 69 14.82 +/- 1.23 1.659% * 0.0097% (0.12 1.00 0.02 0.02) = 0.001% HG13 ILE 9 - HA SER 95 20.50 +/- 5.41 1.691% * 0.0068% (0.09 1.00 0.02 0.02) = 0.001% QG2 THR 10 - HA SER 95 15.20 +/- 2.08 1.571% * 0.0049% (0.06 1.00 0.02 0.02) = 0.001% HB2 ARG+ 74 - HA SER 95 24.62 +/- 6.45 0.551% * 0.0105% (0.14 1.00 0.02 0.02) = 0.000% HG2 ARG+ 78 - HA SER 95 22.19 +/- 4.06 0.647% * 0.0047% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 10 structures by 1.39 A, kept. Peak 2720 (1.25, 4.34, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.283, support = 0.484, residual support = 0.207: HB3 LYS+ 58 - HA LYS+ 69 9.22 +/- 2.39 13.169% * 49.8987% (0.14 0.72 0.30) = 66.149% kept HG LEU 50 - HA LYS+ 69 7.99 +/- 1.54 16.401% * 6.3061% (0.65 0.02 0.02) = 10.411% kept HG LEU 31 - HA LYS+ 69 10.15 +/- 2.06 9.429% * 7.4498% (0.77 0.02 0.02) = 7.071% kept HB3 LEU 61 - HA LYS+ 69 13.31 +/- 2.78 7.524% * 6.8313% (0.70 0.02 0.02) = 5.174% kept HB3 LEU 61 - HA SER 95 16.91 +/- 6.45 7.802% * 3.3430% (0.34 0.02 0.02) = 2.626% kept QB ALA 116 - HA LYS+ 69 49.83 +/-15.49 6.617% * 2.6864% (0.28 0.02 0.02) = 1.789% kept HG13 ILE 79 - HA LYS+ 69 9.95 +/- 1.08 7.879% * 2.1896% (0.23 0.02 0.02) = 1.737% kept HG LEU 31 - HA SER 95 18.60 +/- 5.23 3.124% * 3.6456% (0.37 0.02 0.02) = 1.147% kept QG2 THR 10 - HA LYS+ 69 14.90 +/- 1.60 2.340% * 4.1531% (0.43 0.02 0.02) = 0.978% kept QG2 THR 85 - HA SER 95 14.54 +/- 5.38 10.802% * 0.6749% (0.07 0.02 0.02) = 0.734% kept QG2 THR 10 - HA SER 95 15.20 +/- 2.08 2.542% * 2.0324% (0.21 0.02 0.02) = 0.520% kept QG LYS+ 99 - HA SER 95 12.04 +/- 1.35 4.548% * 1.0715% (0.11 0.02 0.02) = 0.491% kept HG LEU 50 - HA SER 95 21.20 +/- 4.86 1.488% * 3.0860% (0.32 0.02 0.02) = 0.462% kept QG LYS+ 99 - HA LYS+ 69 24.43 +/- 5.61 0.997% * 2.1896% (0.23 0.02 0.02) = 0.220% kept HB3 LYS+ 58 - HA SER 95 21.17 +/- 5.69 2.867% * 0.6766% (0.07 0.02 0.02) = 0.195% kept HG13 ILE 79 - HA SER 95 20.25 +/- 4.12 1.487% * 1.0715% (0.11 0.02 0.02) = 0.160% kept QG2 THR 85 - HA LYS+ 69 20.99 +/- 1.04 0.845% * 1.3792% (0.14 0.02 0.02) = 0.117% kept QB ALA 116 - HA SER 95 42.64 +/- 8.80 0.141% * 1.3146% (0.14 0.02 0.02) = 0.019% Distance limit 3.78 A violated in 16 structures by 2.26 A, eliminated. Peak unassigned. Peak 2721 (6.45, 4.34, 59.66 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 3.86, residual support = 29.4: T QE TYR 5 - HA LYS+ 69 2.97 +/- 1.19 99.638% * 99.9511% (0.73 10.00 3.86 29.44) = 100.000% kept QE TYR 5 - HA SER 95 22.21 +/- 5.99 0.362% * 0.0489% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 1 structures by 0.20 A, kept. Peak 2722 (6.43, 4.32, 59.66 ppm): 2 chemical-shift based assignments, quality = 0.297, support = 3.86, residual support = 29.4: T QE TYR 5 - HA LYS+ 69 2.97 +/- 1.19 99.638% * 99.8476% (0.30 10.00 3.86 29.44) = 99.999% kept QE TYR 5 - HA SER 95 22.21 +/- 5.99 0.362% * 0.1524% (0.45 1.00 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 1 structures by 0.17 A, kept. Peak 2723 (8.22, 2.59, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.929, support = 3.02, residual support = 26.9: O HN ASP- 93 - HB3 ASP- 93 3.10 +/- 0.41 95.673% * 99.7755% (0.93 10.0 3.02 26.93) = 99.998% kept HN ASP- 52 - HB3 ASP- 93 22.19 +/- 6.14 1.557% * 0.0544% (0.51 1.0 0.02 0.02) = 0.001% HN ASP- 90 - HB3 ASP- 93 11.02 +/- 1.56 2.653% * 0.0205% (0.19 1.0 0.02 0.02) = 0.001% HN THR 111 - HB3 ASP- 93 37.14 +/- 7.01 0.080% * 0.0828% (0.77 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB3 ASP- 93 48.36 +/- 8.45 0.037% * 0.0669% (0.62 1.0 0.02 0.02) = 0.000% Distance limit 3.68 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 = 4.39, residual support = 25.8: HN GLU- 94 - HB3 ASP- 93 3.57 +/- 0.43 99.428% * 99.5466% (0.58 4.39 25.76) = 99.997% kept HN TYR 22 - HB3 ASP- 93 22.76 +/- 4.52 0.572% * 0.4534% (0.58 0.02 0.02) = 0.003% Distance limit 4.23 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 = 26.9: O HN ASP- 93 - HB2 ASP- 93 2.98 +/- 0.54 95.761% * 99.7755% (0.93 10.0 3.02 26.93) = 99.999% kept HN ASP- 52 - HB2 ASP- 93 22.00 +/- 6.31 1.189% * 0.0544% (0.51 1.0 0.02 0.02) = 0.001% HN ASP- 90 - HB2 ASP- 93 10.76 +/- 1.65 2.930% * 0.0205% (0.19 1.0 0.02 0.02) = 0.001% HN THR 111 - HB2 ASP- 93 37.30 +/- 7.17 0.083% * 0.0828% (0.77 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HB2 ASP- 93 48.44 +/- 8.72 0.037% * 0.0669% (0.62 1.0 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.02 A, kept. Peak 2726 (8.55, 2.70, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.584, support = 4.39, residual support = 25.8: HN GLU- 94 - HB2 ASP- 93 3.66 +/- 0.59 99.293% * 99.5465% (0.58 4.39 25.76) = 99.997% kept HN TYR 22 - HB2 ASP- 93 22.63 +/- 4.54 0.707% * 0.4535% (0.58 0.02 0.02) = 0.003% Distance limit 4.37 A violated in 0 structures by 0.01 A, kept. Peak 2728 (8.55, 4.51, 54.16 ppm): 4 chemical-shift based assignments, quality = 0.481, support = 4.13, residual support = 25.9: O HN GLU- 94 - HA ASP- 93 2.34 +/- 0.04 91.640% * 93.7893% (0.48 10.0 4.12 25.76) = 99.562% kept HN TYR 22 - HA LYS+ 20 5.79 +/- 0.18 6.197% * 6.0925% (0.13 1.0 5.00 50.00) = 0.437% kept HN GLU- 94 - HA LYS+ 20 21.30 +/- 5.68 1.987% * 0.0244% (0.13 1.0 0.02 0.02) = 0.001% HN TYR 22 - HA ASP- 93 22.40 +/- 3.99 0.176% * 0.0938% (0.48 1.0 0.02 0.02) = 0.000% Distance limit 2.98 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 = 10.9, residual support = 141.6: O HN LYS+ 21 - HA LYS+ 20 2.25 +/- 0.07 99.612% * 99.8029% (0.31 10.0 10.95 141.62) = 99.999% kept HN LYS+ 21 - HA ASP- 93 22.20 +/- 4.65 0.388% * 0.1971% (0.61 1.0 0.02 0.02) = 0.001% Distance limit 3.13 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 = 3.3, residual support = 37.1: O HN VAL 97 - HA VAL 97 2.78 +/- 0.23 97.594% * 99.8678% (0.91 10.0 3.30 37.07) = 100.000% kept HN GLY 53 - HA VAL 97 25.12 +/- 5.79 0.400% * 0.0743% (0.68 1.0 0.02 0.02) = 0.000% HN GLY 53 - HA VAL 114 55.42 +/-17.84 0.824% * 0.0114% (0.10 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA VAL 114 12.57 +/- 0.50 1.122% * 0.0041% (0.04 1.0 0.02 0.02) = 0.000% HN VAL 97 - HA VAL 114 44.70 +/- 7.47 0.039% * 0.0154% (0.14 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA VAL 97 54.96 +/- 9.25 0.022% * 0.0270% (0.25 1.0 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.988, support = 2.92, residual support = 16.2: O HN GLU- 98 - HA VAL 97 2.48 +/- 0.28 88.445% * 97.9615% (0.99 10.0 2.93 16.25) = 99.799% kept HN SER 95 - HA VAL 97 6.41 +/- 1.11 9.785% * 1.7758% (0.41 1.0 0.88 1.72) = 0.200% kept HN ALA 13 - HA VAL 97 17.80 +/- 3.58 0.597% * 0.0368% (0.37 1.0 0.02 0.02) = 0.000% HN LEU 50 - HA VAL 97 19.92 +/- 4.02 0.277% * 0.0478% (0.48 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HA VAL 114 15.14 +/- 1.35 0.540% * 0.0150% (0.15 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HA VAL 97 32.04 +/- 4.70 0.059% * 0.0973% (0.98 1.0 0.02 0.02) = 0.000% HN VAL 4 - HA VAL 97 27.68 +/- 5.78 0.103% * 0.0273% (0.28 1.0 0.02 0.02) = 0.000% HN LEU 50 - HA VAL 114 52.57 +/-14.25 0.077% * 0.0073% (0.07 1.0 0.02 0.02) = 0.000% HN GLU- 98 - HA VAL 114 43.87 +/- 6.22 0.028% * 0.0151% (0.15 1.0 0.02 0.02) = 0.000% HN SER 95 - HA VAL 114 45.65 +/- 8.91 0.028% * 0.0062% (0.06 1.0 0.02 0.02) = 0.000% HN VAL 4 - HA VAL 114 55.90 +/-16.59 0.038% * 0.0042% (0.04 1.0 0.02 0.02) = 0.000% HN ALA 13 - HA VAL 114 50.52 +/-10.69 0.023% * 0.0057% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.01 A, kept. Peak 2733 (8.22, 4.00, 62.58 ppm): 10 chemical-shift based assignments, quality = 0.0985, support = 0.999, residual support = 2.0: O HN ARG+ 115 - HA VAL 114 2.45 +/- 0.16 94.703% * 93.3918% (0.10 10.0 1.00 2.00) = 99.928% kept HN ASP- 93 - HA VAL 97 9.09 +/- 2.28 3.094% * 1.8119% (0.96 1.0 0.02 0.02) = 0.063% HN ASP- 90 - HA VAL 97 15.11 +/- 2.88 0.595% * 0.3716% (0.20 1.0 0.02 0.02) = 0.002% HN THR 111 - HA VAL 114 11.69 +/- 0.45 0.909% * 0.2312% (0.12 1.0 0.02 0.02) = 0.002% HN ASP- 52 - HA VAL 97 24.06 +/- 5.22 0.205% * 0.9878% (0.52 1.0 0.02 0.02) = 0.002% HN THR 111 - HA VAL 97 35.08 +/- 4.91 0.041% * 1.5034% (0.79 1.0 0.02 0.02) = 0.001% HN ASP- 52 - HA VAL 114 54.92 +/-16.80 0.386% * 0.1519% (0.08 1.0 0.02 0.02) = 0.001% HN ARG+ 115 - HA VAL 97 46.73 +/- 7.05 0.020% * 1.2146% (0.64 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HA VAL 114 46.19 +/- 8.55 0.027% * 0.2786% (0.15 1.0 0.02 0.02) = 0.000% HN ASP- 90 - HA VAL 114 48.38 +/- 9.53 0.020% * 0.0571% (0.03 1.0 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.307, support = 2.52, residual support = 25.8: O T HA VAL 97 - HB VAL 97 2.57 +/- 0.20 45.637% * 54.4474% (0.37 10.0 10.00 3.11 37.07) = 65.715% kept O T HA VAL 114 - HB VAL 114 2.51 +/- 0.13 48.708% * 24.8838% (0.17 10.0 10.00 1.42 4.41) = 32.054% kept T HA VAL 97 - QB LYS+ 99 5.84 +/- 0.67 4.357% * 19.3448% (0.27 1.0 10.00 1.00 0.02) = 2.229% kept HA1 GLY 53 - HB VAL 114 56.06 +/-18.82 0.357% * 0.0834% (0.57 1.0 1.00 0.02 0.02) = 0.001% HA1 GLY 53 - QB LYS+ 99 24.67 +/- 6.87 0.725% * 0.0360% (0.25 1.0 1.00 0.02 0.02) = 0.001% T HA VAL 97 - HB VAL 114 44.63 +/- 6.70 0.013% * 0.8950% (0.62 1.0 10.00 0.02 0.02) = 0.000% HA1 GLY 53 - HB VAL 97 26.03 +/- 6.93 0.171% * 0.0507% (0.35 1.0 1.00 0.02 0.02) = 0.000% T HA VAL 114 - QB LYS+ 99 38.30 +/- 5.30 0.020% * 0.1076% (0.07 1.0 10.00 0.02 0.02) = 0.000% T HA VAL 114 - HB VAL 97 44.68 +/- 7.08 0.012% * 0.1514% (0.10 1.0 10.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 3.33, residual support = 37.0: O HN VAL 97 - HB VAL 97 3.15 +/- 0.37 88.837% * 96.2941% (0.19 10.0 3.33 37.07) = 99.704% kept HN VAL 97 - QB LYS+ 99 7.34 +/- 0.71 8.792% * 2.8272% (0.13 1.0 0.83 0.02) = 0.290% kept HN GLY 53 - HB VAL 114 55.35 +/-18.02 0.796% * 0.3530% (0.69 1.0 0.02 0.02) = 0.003% HN GLY 53 - QB LYS+ 99 23.98 +/- 6.04 1.090% * 0.1526% (0.30 1.0 0.02 0.02) = 0.002% HN GLY 53 - HB VAL 97 25.30 +/- 5.83 0.438% * 0.2148% (0.42 1.0 0.02 0.02) = 0.001% HN VAL 97 - HB VAL 114 44.66 +/- 7.49 0.047% * 0.1583% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.04 A, kept. Peak 2736 (7.83, 0.89, 62.58 ppm): 4 chemical-shift based assignments, quality = 0.125, support = 3.34, residual support = 37.1: HN VAL 97 - QG1 VAL 97 2.71 +/- 0.48 97.301% * 96.9248% (0.12 3.34 37.07) = 99.977% kept HN VAL 97 - QG2 VAL 38 16.17 +/- 5.48 1.697% * 0.5511% (0.12 0.02 0.02) = 0.010% HN GLY 53 - QG1 VAL 97 21.02 +/- 4.84 0.570% * 1.2950% (0.28 0.02 0.02) = 0.008% HN GLY 53 - QG2 VAL 38 18.11 +/- 1.70 0.432% * 1.2291% (0.26 0.02 0.02) = 0.006% Distance limit 3.31 A violated in 0 structures by 0.02 A, kept. Peak 2737 (8.12, 4.10, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.543, support = 3.27, residual support = 18.4: O HN THR 106 - HA THR 106 2.91 +/- 0.07 98.695% * 99.2584% (0.54 10.0 3.27 18.43) = 99.998% kept HN GLU- 8 - HA THR 106 32.83 +/-10.65 0.358% * 0.1738% (0.95 1.0 0.02 0.02) = 0.001% HN TYR 100 - HA THR 106 19.13 +/- 2.19 0.423% * 0.0658% (0.36 1.0 0.02 0.02) = 0.000% HN GLY 25 - HA THR 106 34.25 +/-10.17 0.153% * 0.1340% (0.73 1.0 0.02 0.02) = 0.000% HN THR 2 - HA THR 106 39.15 +/-12.06 0.105% * 0.1464% (0.80 1.0 0.02 0.02) = 0.000% HN LEU 71 - HA THR 106 33.87 +/-10.14 0.210% * 0.0598% (0.33 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HA THR 106 39.60 +/- 4.81 0.055% * 0.1618% (0.89 1.0 0.02 0.02) = 0.000% Distance limit 3.49 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 = 2.88, residual support = 18.4: O HN THR 106 - HB THR 106 2.56 +/- 0.52 98.067% * 97.5231% (0.15 10.0 2.88 18.43) = 99.993% kept HN TYR 100 - HB THR 106 19.13 +/- 2.50 0.457% * 0.5483% (0.87 1.0 0.02 0.02) = 0.003% HN GLU- 8 - HB THR 106 32.79 +/-11.24 0.291% * 0.4830% (0.76 1.0 0.02 0.02) = 0.001% HN GLY 25 - HB THR 106 33.97 +/-10.59 0.189% * 0.6265% (0.99 1.0 0.02 0.02) = 0.001% HN SER 113 - HB THR 106 21.77 +/- 2.64 0.559% * 0.1251% (0.20 1.0 0.02 0.02) = 0.001% HN ALA 116 - HB THR 106 30.94 +/- 4.27 0.236% * 0.1951% (0.31 1.0 0.02 0.02) = 0.000% HN THR 2 - HB THR 106 38.80 +/-12.35 0.120% * 0.2156% (0.34 1.0 0.02 0.02) = 0.000% HN LYS+ 119 - HB THR 106 39.78 +/- 4.96 0.081% * 0.2834% (0.45 1.0 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.657, support = 3.47, residual support = 38.9: O HN TYR 107 - HA TYR 107 2.87 +/- 0.08 26.124% * 48.2816% (0.89 10.0 3.94 75.04) = 42.098% kept O HN SER 113 - HA SER 113 2.80 +/- 0.07 28.272% * 30.8305% (0.60 10.0 1.91 6.56) = 29.092% kept O HN GLY 108 - HA TYR 107 2.46 +/- 0.24 41.964% * 20.5676% (0.38 10.0 4.35 18.66) = 28.807% kept HN ALA 116 - HA SER 113 9.28 +/- 0.34 0.807% * 0.0311% (0.57 1.0 0.02 0.02) = 0.001% HN GLY 108 - HA SER 113 16.95 +/- 3.08 1.523% * 0.0133% (0.24 1.0 0.02 0.02) = 0.001% HN SER 113 - HA TYR 107 18.19 +/- 2.29 0.207% * 0.0500% (0.92 1.0 0.02 0.02) = 0.000% HN TYR 107 - HA SER 113 20.25 +/- 3.03 0.279% * 0.0311% (0.57 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA TYR 107 27.59 +/- 4.31 0.100% * 0.0483% (0.89 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA TYR 107 22.09 +/- 2.19 0.073% * 0.0224% (0.41 1.0 0.02 0.02) = 0.000% HN MET 96 - HA TYR 107 26.21 +/- 6.46 0.084% * 0.0171% (0.31 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HA TYR 107 22.97 +/- 2.68 0.064% * 0.0206% (0.38 1.0 0.02 0.02) = 0.000% HN GLY 64 - HA TYR 107 33.41 +/- 9.54 0.188% * 0.0068% (0.12 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA TYR 107 29.95 +/- 9.70 0.068% * 0.0077% (0.14 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA TYR 107 30.27 +/- 9.32 0.062% * 0.0068% (0.12 1.0 0.02 0.02) = 0.000% HN GLY 25 - HA TYR 107 36.29 +/-11.09 0.048% * 0.0077% (0.14 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA SER 113 39.18 +/- 5.22 0.017% * 0.0145% (0.27 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 113 39.98 +/- 5.68 0.016% * 0.0133% (0.24 1.0 0.02 0.02) = 0.000% HN MET 96 - HA SER 113 42.65 +/- 8.14 0.016% * 0.0110% (0.20 1.0 0.02 0.02) = 0.000% HN GLY 25 - HA SER 113 51.16 +/-15.07 0.028% * 0.0050% (0.09 1.0 0.02 0.02) = 0.000% HN GLY 64 - HA SER 113 48.50 +/-12.63 0.028% * 0.0044% (0.08 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA SER 113 45.32 +/-10.80 0.016% * 0.0050% (0.09 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA SER 113 45.67 +/-10.70 0.016% * 0.0044% (0.08 1.0 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.546, support = 0.845, residual support = 3.38: HN ASP- 112 - HA SER 113 4.80 +/- 0.22 56.988% * 46.0670% (0.48 0.95 4.07) = 82.993% kept HN ASP- 105 - HA TYR 107 7.66 +/- 0.74 16.185% * 31.3147% (0.92 0.34 0.02) = 16.022% kept HN ASP- 104 - HA TYR 107 11.14 +/- 0.80 4.751% * 3.2648% (0.35 0.09 0.02) = 0.490% kept HN ASP- 112 - HA TYR 107 14.87 +/- 1.70 2.400% * 1.4997% (0.74 0.02 0.02) = 0.114% kept HN GLN 56 - HA SER 113 52.74 +/-17.06 8.953% * 0.3727% (0.18 0.02 0.02) = 0.105% kept HN GLU- 101 - HA TYR 107 19.34 +/- 2.50 1.070% * 1.4997% (0.74 0.02 0.02) = 0.051% HN ASN 88 - HA TYR 107 30.48 +/- 9.38 0.596% * 1.8688% (0.92 0.02 0.02) = 0.035% HN LEU 28 - HA TYR 107 33.50 +/- 9.68 2.831% * 0.3706% (0.18 0.02 0.02) = 0.033% HN THR 11 - HA TYR 107 32.49 +/- 9.27 0.543% * 1.6797% (0.83 0.02 0.02) = 0.029% HN GLN 56 - HA TYR 107 38.44 +/-13.38 1.291% * 0.5781% (0.28 0.02 0.02) = 0.024% HN ASP- 83 - HA TYR 107 30.98 +/- 8.52 0.484% * 1.4997% (0.74 0.02 0.02) = 0.023% HN GLU- 3 - HA TYR 107 38.89 +/-12.31 0.316% * 1.8075% (0.89 0.02 0.02) = 0.018% HN ASP- 105 - HA SER 113 25.96 +/- 3.19 0.469% * 1.2050% (0.59 0.02 0.02) = 0.018% HN VAL 39 - HA TYR 107 31.55 +/- 9.69 0.906% * 0.2890% (0.14 0.02 0.02) = 0.008% HN GLU- 101 - HA SER 113 36.58 +/- 5.10 0.194% * 0.9670% (0.48 0.02 0.02) = 0.006% HN GLU- 3 - HA SER 113 53.40 +/-16.22 0.156% * 1.1655% (0.57 0.02 0.02) = 0.006% HN ASP- 104 - HA SER 113 29.32 +/- 3.61 0.331% * 0.4532% (0.22 0.02 0.02) = 0.005% HN ASN 88 - HA SER 113 45.93 +/-10.46 0.113% * 1.2050% (0.59 0.02 0.02) = 0.004% HN THR 11 - HA SER 113 48.17 +/-11.31 0.125% * 1.0831% (0.53 0.02 0.02) = 0.004% HN ASP- 83 - HA SER 113 46.45 +/-10.28 0.115% * 0.9670% (0.48 0.02 0.02) = 0.004% HN VAL 39 - HA SER 113 47.09 +/-12.87 0.448% * 0.1863% (0.09 0.02 0.02) = 0.003% HN VAL 4 - HA TYR 107 38.59 +/-12.41 0.319% * 0.2535% (0.12 0.02 0.02) = 0.003% HN LEU 28 - HA SER 113 48.74 +/-13.13 0.257% * 0.2390% (0.12 0.02 0.02) = 0.002% HN VAL 4 - HA SER 113 53.25 +/-16.17 0.160% * 0.1634% (0.08 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 1.07 A, kept. Peak 2741 (7.07, 4.42, 59.02 ppm): 6 chemical-shift based assignments, quality = 0.705, support = 4.85, residual support = 75.0: QD TYR 107 - HA TYR 107 1.98 +/- 0.06 94.155% * 98.3143% (0.71 4.85 75.04) = 99.977% kept HD22 ASN 29 - HA TYR 107 33.11 +/- 9.91 2.305% * 0.5017% (0.87 0.02 0.02) = 0.012% QD TYR 107 - HA SER 113 17.03 +/- 3.54 3.283% * 0.2613% (0.45 0.02 0.02) = 0.009% QD TYR 100 - HA TYR 107 19.38 +/- 2.61 0.182% * 0.3643% (0.63 0.02 0.02) = 0.001% QD TYR 100 - HA SER 113 34.64 +/- 4.84 0.045% * 0.2349% (0.41 0.02 0.02) = 0.000% HD22 ASN 29 - HA SER 113 48.18 +/-12.87 0.029% * 0.3235% (0.56 0.02 0.02) = 0.000% Distance limit 3.70 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 = 75.0: O T HA TYR 107 - HB2 TYR 107 2.91 +/- 0.05 79.912% * 98.3377% (0.97 10.0 10.00 4.31 75.04) = 99.983% kept T HA SER 113 - HB2 TYR 107 19.88 +/- 3.53 0.973% * 0.8997% (0.88 1.0 10.00 0.02 0.02) = 0.011% HB THR 42 - HB2 ASN 12 9.41 +/- 3.49 13.796% * 0.0150% (0.15 1.0 1.00 0.02 0.02) = 0.003% HA SER 103 - HB2 TYR 107 12.12 +/- 1.38 1.226% * 0.0968% (0.95 1.0 1.00 0.02 0.02) = 0.002% T HA TYR 107 - HB2 ASN 12 31.42 +/- 8.11 0.131% * 0.1921% (0.19 1.0 10.00 0.02 0.02) = 0.000% HA GLN 56 - HB2 TYR 107 37.35 +/-12.48 0.507% * 0.0412% (0.41 1.0 1.00 0.02 0.02) = 0.000% HA TYR 77 - HB2 TYR 107 37.15 +/-12.68 0.303% * 0.0568% (0.56 1.0 1.00 0.02 0.02) = 0.000% HB THR 42 - HB2 TYR 107 29.95 +/- 7.73 0.149% * 0.0767% (0.75 1.0 1.00 0.02 0.02) = 0.000% HA MET 102 - HB2 TYR 107 15.17 +/- 1.52 0.619% * 0.0136% (0.13 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 TYR 107 34.73 +/-10.12 0.170% * 0.0450% (0.44 1.0 1.00 0.02 0.02) = 0.000% HA SER 103 - HB2 ASN 12 22.65 +/- 6.47 0.355% * 0.0189% (0.19 1.0 1.00 0.02 0.02) = 0.000% T HA SER 113 - HB2 ASN 12 47.02 +/- 9.65 0.031% * 0.1758% (0.17 1.0 10.00 0.02 0.02) = 0.000% HA GLN 56 - HB2 ASN 12 17.80 +/- 3.27 0.542% * 0.0081% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - HB2 ASN 12 17.43 +/- 2.10 0.454% * 0.0088% (0.09 1.0 1.00 0.02 0.02) = 0.000% HA TYR 77 - HB2 ASN 12 19.17 +/- 1.52 0.300% * 0.0111% (0.11 1.0 1.00 0.02 0.02) = 0.000% HA MET 102 - HB2 ASN 12 20.87 +/- 6.24 0.534% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 4.39, residual support = 75.0: O QD TYR 107 - HB3 TYR 107 2.63 +/- 0.20 98.266% * 99.7868% (0.75 10.0 4.39 75.04) = 99.998% kept HD22 ASN 29 - HB3 TYR 107 33.44 +/- 9.57 1.443% * 0.1235% (0.93 1.0 0.02 0.02) = 0.002% QD TYR 100 - HB3 TYR 107 19.47 +/- 2.36 0.291% * 0.0897% (0.68 1.0 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.906, support = 3.38, residual support = 70.3: O HN TYR 107 - HB3 TYR 107 3.09 +/- 0.49 48.129% * 91.6972% (0.95 10.0 3.32 75.04) = 91.628% kept HN GLY 108 - HB3 TYR 107 3.24 +/- 0.79 50.734% * 7.9470% (0.41 1.0 4.07 18.66) = 8.371% kept HN SER 113 - HB3 TYR 107 18.17 +/- 2.79 0.277% * 0.0950% (0.99 1.0 0.02 0.02) = 0.001% HN ALA 116 - HB3 TYR 107 27.77 +/- 4.18 0.074% * 0.0917% (0.95 1.0 0.02 0.02) = 0.000% HN MET 96 - HB3 TYR 107 26.38 +/- 6.54 0.179% * 0.0324% (0.34 1.0 0.02 0.02) = 0.000% HN TYR 100 - HB3 TYR 107 22.17 +/- 1.96 0.128% * 0.0426% (0.44 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 TYR 107 23.07 +/- 2.49 0.113% * 0.0391% (0.41 1.0 0.02 0.02) = 0.000% HN GLY 64 - HB3 TYR 107 33.69 +/- 9.30 0.123% * 0.0129% (0.13 1.0 0.02 0.02) = 0.000% HN GLY 87 - HB3 TYR 107 29.88 +/- 9.31 0.098% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 86 - HB3 TYR 107 30.21 +/- 8.90 0.091% * 0.0129% (0.13 1.0 0.02 0.02) = 0.000% HN GLY 25 - HB3 TYR 107 36.64 +/-10.85 0.055% * 0.0147% (0.15 1.0 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.93, support = 3.35, residual support = 72.9: O HN TYR 107 - HB2 TYR 107 2.75 +/- 0.44 58.269% * 91.4186% (0.95 10.0 3.31 75.04) = 96.143% kept HN GLY 108 - HB2 TYR 107 3.89 +/- 0.52 26.264% * 8.1318% (0.41 1.0 4.18 18.66) = 3.855% kept HN SER 113 - HB2 TYR 107 19.00 +/- 2.87 0.269% * 0.0947% (0.99 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 12 16.98 +/- 4.69 1.950% * 0.0076% (0.08 1.0 0.02 0.02) = 0.000% HN GLY 86 - HB2 ASN 12 7.01 +/- 1.28 5.268% * 0.0025% (0.03 1.0 0.02 2.24) = 0.000% HN GLY 87 - HB2 ASN 12 7.51 +/- 1.26 4.384% * 0.0029% (0.03 1.0 0.02 0.31) = 0.000% HN TYR 100 - HB2 ASN 12 18.15 +/- 5.17 0.915% * 0.0083% (0.09 1.0 0.02 0.02) = 0.000% HN MET 96 - HB2 TYR 107 25.73 +/- 6.53 0.223% * 0.0323% (0.34 1.0 0.02 0.02) = 0.000% HN ALA 116 - HB2 TYR 107 28.56 +/- 4.35 0.078% * 0.0914% (0.95 1.0 0.02 0.02) = 0.000% HN MET 96 - HB2 ASN 12 16.71 +/- 3.95 0.944% * 0.0063% (0.07 1.0 0.02 0.02) = 0.000% HN TYR 100 - HB2 TYR 107 21.46 +/- 2.02 0.126% * 0.0425% (0.44 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 TYR 107 22.37 +/- 2.56 0.123% * 0.0389% (0.41 1.0 0.02 0.02) = 0.000% HN GLY 64 - HB2 TYR 107 33.03 +/- 8.88 0.257% * 0.0128% (0.13 1.0 0.02 0.02) = 0.000% HN GLY 87 - HB2 TYR 107 29.28 +/- 9.20 0.137% * 0.0146% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 86 - HB2 TYR 107 29.62 +/- 8.82 0.134% * 0.0128% (0.13 1.0 0.02 0.02) = 0.000% HN GLY 25 - HB2 TYR 107 35.96 +/-10.67 0.097% * 0.0146% (0.15 1.0 0.02 0.02) = 0.000% HN TYR 107 - HB2 ASN 12 30.67 +/- 7.81 0.079% * 0.0179% (0.19 1.0 0.02 0.02) = 0.000% HN GLY 64 - HB2 ASN 12 17.93 +/- 1.71 0.256% * 0.0025% (0.03 1.0 0.02 0.02) = 0.000% HN GLY 108 - HB2 ASN 12 33.19 +/- 8.06 0.061% * 0.0076% (0.08 1.0 0.02 0.02) = 0.000% HN GLY 25 - HB2 ASN 12 22.47 +/- 2.05 0.139% * 0.0029% (0.03 1.0 0.02 0.02) = 0.000% HN SER 113 - HB2 ASN 12 46.32 +/- 9.11 0.017% * 0.0185% (0.19 1.0 0.02 0.02) = 0.000% HN ALA 116 - HB2 ASN 12 54.16 +/-11.21 0.011% * 0.0179% (0.19 1.0 0.02 0.02) = 0.000% Distance limit 3.71 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 2.38 +/- 0.18 99.095% * 98.6489% (0.85 10.0 1.00 1.00) = 99.999% kept HN GLN 56 - HA THR 111 47.77 +/-15.63 0.337% * 0.1708% (0.73 1.0 0.02 0.02) = 0.001% HN ASP- 105 - HA THR 111 19.99 +/- 1.50 0.178% * 0.1404% (0.60 1.0 0.02 0.02) = 0.000% HN VAL 39 - HA THR 111 42.01 +/-11.48 0.099% * 0.1240% (0.53 1.0 0.02 0.02) = 0.000% HN LEU 28 - HA THR 111 43.57 +/-11.93 0.086% * 0.1404% (0.60 1.0 0.02 0.02) = 0.000% HN GLU- 101 - HA THR 111 30.93 +/- 3.49 0.055% * 0.1973% (0.85 1.0 0.02 0.02) = 0.000% HN GLU- 3 - HA THR 111 48.23 +/-15.30 0.057% * 0.1637% (0.70 1.0 0.02 0.02) = 0.000% HN ASP- 83 - HA THR 111 41.42 +/- 9.10 0.031% * 0.1973% (0.85 1.0 0.02 0.02) = 0.000% HN ASN 88 - HA THR 111 40.92 +/- 9.56 0.032% * 0.1404% (0.60 1.0 0.02 0.02) = 0.000% HN THR 11 - HA THR 111 43.03 +/-10.11 0.031% * 0.0767% (0.33 1.0 0.02 0.02) = 0.000% Distance limit 3.71 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 = 6.56: O HN SER 113 - QB SER 113 2.98 +/- 0.33 92.394% * 99.4877% (1.00 10.0 1.60 6.56) = 99.992% kept HN ALA 116 - QB SER 113 8.47 +/- 0.62 4.581% * 0.1200% (0.96 1.0 0.02 0.02) = 0.006% HN GLY 108 - QB SER 113 15.08 +/- 2.46 1.502% * 0.0511% (0.41 1.0 0.02 0.02) = 0.001% HN TYR 107 - QB SER 113 18.01 +/- 2.57 0.600% * 0.1200% (0.96 1.0 0.02 0.02) = 0.001% HN MET 96 - QB SER 113 37.80 +/- 7.33 0.137% * 0.0424% (0.34 1.0 0.02 0.02) = 0.000% HN GLY 64 - QB SER 113 42.97 +/-11.39 0.261% * 0.0168% (0.14 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - QB SER 113 35.43 +/- 5.05 0.081% * 0.0511% (0.41 1.0 0.02 0.02) = 0.000% HN TYR 100 - QB SER 113 34.74 +/- 4.50 0.073% * 0.0557% (0.45 1.0 0.02 0.02) = 0.000% HN GLY 25 - QB SER 113 45.33 +/-13.43 0.192% * 0.0192% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 87 - QB SER 113 40.29 +/- 9.65 0.094% * 0.0192% (0.15 1.0 0.02 0.02) = 0.000% HN GLY 86 - QB SER 113 40.59 +/- 9.54 0.085% * 0.0168% (0.14 1.0 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.117, support = 0.02, residual support = 0.02: HD1 TRP 117 - HA SER 113 14.22 +/- 1.73 55.069% * 29.5231% (0.13 0.02 0.02) = 73.962% kept HN MET 46 - HA SER 103 22.28 +/- 5.64 24.754% * 15.0454% (0.07 0.02 0.02) = 16.943% kept HN MET 46 - HA SER 113 46.17 +/-10.84 2.712% * 23.2237% (0.11 0.02 0.02) = 2.865% kept HN MET 46 - HA TYR 107 30.54 +/- 8.30 9.842% * 5.7595% (0.03 0.02 0.02) = 2.579% kept HD1 TRP 117 - HA TYR 107 32.40 +/- 4.89 5.552% * 7.3217% (0.03 0.02 0.02) = 1.849% kept HD1 TRP 117 - HA SER 103 43.86 +/- 5.96 2.071% * 19.1265% (0.09 0.02 0.02) = 1.802% kept Distance limit 5.50 A violated in 20 structures by 7.97 A, eliminated. Peak unassigned. Peak 2751 (8.14, 4.41, 58.69 ppm): 18 chemical-shift based assignments, quality = 0.363, support = 2.23, residual support = 17.2: O HN SER 113 - HA SER 113 2.80 +/- 0.07 49.227% * 82.7514% (0.42 10.0 1.91 6.56) = 84.438% kept O HN TYR 107 - HA TYR 107 2.87 +/- 0.08 45.627% * 16.4467% (0.08 10.0 3.94 75.04) = 15.555% kept HN ALA 116 - HA SER 113 9.28 +/- 0.34 1.378% * 0.1053% (0.51 1.0 0.02 0.02) = 0.003% HN TYR 100 - HA SER 103 10.79 +/- 1.02 1.091% * 0.0754% (0.36 1.0 0.02 0.02) = 0.002% HN TYR 107 - HA SER 103 11.73 +/- 1.31 0.882% * 0.0430% (0.21 1.0 0.02 0.02) = 0.001% HN TYR 107 - HA SER 113 20.25 +/- 3.03 0.396% * 0.0663% (0.32 1.0 0.02 0.02) = 0.001% HN SER 113 - HA TYR 107 18.19 +/- 2.29 0.306% * 0.0215% (0.10 1.0 0.02 0.02) = 0.000% HN GLU- 8 - HA SER 103 27.03 +/- 8.37 0.294% * 0.0204% (0.10 1.0 0.02 0.02) = 0.000% HN GLY 25 - HA SER 103 29.44 +/- 7.64 0.092% * 0.0462% (0.22 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA TYR 107 27.59 +/- 4.31 0.141% * 0.0261% (0.13 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA TYR 107 22.09 +/- 2.19 0.119% * 0.0289% (0.14 1.0 0.02 0.02) = 0.000% HN SER 113 - HA SER 103 30.08 +/- 3.53 0.056% * 0.0561% (0.27 1.0 0.02 0.02) = 0.000% HN TYR 100 - HA SER 113 39.18 +/- 5.22 0.026% * 0.1164% (0.56 1.0 0.02 0.02) = 0.000% HN GLY 25 - HA SER 113 51.16 +/-15.07 0.041% * 0.0714% (0.34 1.0 0.02 0.02) = 0.000% HN ALA 116 - HA SER 103 39.15 +/- 5.40 0.031% * 0.0682% (0.33 1.0 0.02 0.02) = 0.000% HN GLY 25 - HA TYR 107 36.29 +/-11.09 0.095% * 0.0177% (0.08 1.0 0.02 0.02) = 0.000% HN GLU- 8 - HA SER 113 50.37 +/-13.91 0.048% * 0.0314% (0.15 1.0 0.02 0.02) = 0.000% HN GLU- 8 - HA TYR 107 34.92 +/-11.31 0.150% * 0.0078% (0.04 1.0 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.306, support = 1.97, residual support = 10.7: O T HA SER 95 - QB SER 95 2.44 +/- 0.14 78.262% * 96.3215% (0.31 10.0 10.00 1.98 10.69) = 99.944% kept T HA ASN 29 - QB SER 95 15.40 +/- 7.05 13.265% * 0.2539% (0.08 1.0 10.00 0.02 0.02) = 0.045% T HA ASP- 55 - QB SER 95 22.22 +/- 5.22 0.257% * 0.9827% (0.31 1.0 10.00 0.02 0.02) = 0.003% HB2 SER 27 - QB SER 95 17.56 +/- 7.73 3.364% * 0.0419% (0.13 1.0 1.00 0.02 0.02) = 0.002% T HA ASP- 75 - QB SER 95 21.95 +/- 5.35 0.165% * 0.8153% (0.26 1.0 10.00 0.02 0.02) = 0.002% T HA LYS+ 69 - QB SER 95 21.03 +/- 6.41 0.306% * 0.3822% (0.12 1.0 10.00 0.02 0.02) = 0.002% HA ASP- 55 - QB SER 113 47.57 +/-14.85 0.754% * 0.0600% (0.19 1.0 1.00 0.02 0.02) = 0.001% HA LYS+ 66 - QB SER 95 19.15 +/- 7.48 1.382% * 0.0314% (0.10 1.0 1.00 0.02 0.11) = 0.001% HA VAL 82 - QB SER 95 15.04 +/- 2.49 0.447% * 0.0913% (0.29 1.0 1.00 0.02 0.02) = 0.001% T HA LYS+ 69 - QB SER 113 46.18 +/-14.46 0.174% * 0.2334% (0.07 1.0 10.00 0.02 0.02) = 0.001% T HA SER 95 - QB SER 113 38.05 +/- 8.26 0.058% * 0.5882% (0.19 1.0 10.00 0.02 0.02) = 0.000% HA LYS+ 109 - QB SER 113 11.92 +/- 1.40 1.018% * 0.0123% (0.04 1.0 1.00 0.02 0.02) = 0.000% HA ASP- 75 - QB SER 113 46.75 +/-14.16 0.099% * 0.0498% (0.16 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 109 - QB SER 95 28.20 +/- 7.28 0.143% * 0.0202% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA VAL 82 - QB SER 113 41.69 +/- 9.31 0.042% * 0.0558% (0.18 1.0 1.00 0.02 0.02) = 0.000% HB2 SER 27 - QB SER 113 43.12 +/-11.74 0.083% * 0.0256% (0.08 1.0 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB SER 113 44.15 +/-13.12 0.110% * 0.0192% (0.06 1.0 1.00 0.02 0.02) = 0.000% HA ASN 29 - QB SER 113 42.07 +/-11.26 0.073% * 0.0155% (0.05 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.85 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 = 3.04, residual support = 10.7: O HN SER 95 - QB SER 95 2.80 +/- 0.45 90.100% * 99.5319% (0.29 10.0 3.04 10.69) = 99.992% kept HN GLU- 98 - QB SER 95 7.58 +/- 1.13 6.046% * 0.0718% (0.21 1.0 0.02 0.02) = 0.005% HN ARG+ 110 - QB SER 113 10.47 +/- 1.06 2.645% * 0.0518% (0.15 1.0 0.02 0.02) = 0.002% HN ALA 13 - QB SER 95 16.23 +/- 2.26 0.717% * 0.0963% (0.28 1.0 0.02 0.02) = 0.001% HN ARG+ 110 - QB SER 95 29.65 +/- 7.16 0.227% * 0.0848% (0.25 1.0 0.02 0.02) = 0.000% HN SER 95 - QB SER 113 37.92 +/- 7.88 0.137% * 0.0608% (0.18 1.0 0.02 0.02) = 0.000% HN ALA 13 - QB SER 113 42.58 +/- 9.15 0.058% * 0.0588% (0.17 1.0 0.02 0.02) = 0.000% HN GLU- 98 - QB SER 113 36.25 +/- 5.34 0.070% * 0.0438% (0.13 1.0 0.02 0.02) = 0.000% Distance limit 3.43 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 = 3.3, residual support = 37.1: O HN VAL 97 - HA VAL 97 2.78 +/- 0.23 97.594% * 99.2665% (0.22 10.0 3.30 37.07) = 99.997% kept HN GLY 53 - HA VAL 114 55.42 +/-17.84 0.824% * 0.2338% (0.52 1.0 0.02 0.02) = 0.002% HN LYS+ 118 - HA VAL 114 12.57 +/- 0.50 1.122% * 0.0849% (0.19 1.0 0.02 0.02) = 0.001% HN GLY 53 - HA VAL 97 25.12 +/- 5.79 0.400% * 0.0739% (0.17 1.0 0.02 0.02) = 0.000% HN VAL 97 - HA VAL 114 44.70 +/- 7.47 0.039% * 0.3142% (0.71 1.0 0.02 0.02) = 0.000% HN LYS+ 118 - HA VAL 97 54.96 +/- 9.25 0.022% * 0.0268% (0.06 1.0 0.02 0.02) = 0.000% Distance limit 3.77 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 2.45 +/- 0.16 89.996% * 99.3402% (0.76 10.0 1.00 2.00) = 99.996% kept HN ASP- 93 - HA VAL 97 9.09 +/- 2.28 2.941% * 0.0525% (0.20 1.0 0.02 0.02) = 0.002% HN THR 111 - HA VAL 114 11.69 +/- 0.45 0.863% * 0.0615% (0.24 1.0 0.02 0.02) = 0.001% HN GLY 86 - HA VAL 97 16.08 +/- 4.99 2.076% * 0.0157% (0.06 1.0 0.02 0.02) = 0.000% HN GLY 64 - HA VAL 97 18.94 +/- 6.65 1.219% * 0.0157% (0.06 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA VAL 97 15.76 +/- 4.73 1.322% * 0.0140% (0.05 1.0 0.02 0.02) = 0.000% HN LEU 31 - HA VAL 97 19.07 +/- 6.31 0.790% * 0.0175% (0.07 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA VAL 114 54.92 +/-16.80 0.366% * 0.0269% (0.10 1.0 0.02 0.02) = 0.000% HN ASP- 93 - HA VAL 114 46.19 +/- 8.55 0.026% * 0.1663% (0.64 1.0 0.02 0.02) = 0.000% HN GLY 64 - HA VAL 114 51.10 +/-13.14 0.057% * 0.0497% (0.19 1.0 0.02 0.02) = 0.000% HN LEU 31 - HA VAL 114 51.04 +/-13.43 0.044% * 0.0554% (0.21 1.0 0.02 0.02) = 0.000% HN ASP- 52 - HA VAL 97 24.06 +/- 5.22 0.195% * 0.0085% (0.03 1.0 0.02 0.02) = 0.000% HN ARG+ 115 - HA VAL 97 46.73 +/- 7.05 0.019% * 0.0628% (0.24 1.0 0.02 0.02) = 0.000% HN GLY 86 - HA VAL 114 48.26 +/-11.11 0.023% * 0.0497% (0.19 1.0 0.02 0.02) = 0.000% HN GLY 87 - HA VAL 114 47.94 +/-11.18 0.023% * 0.0443% (0.17 1.0 0.02 0.02) = 0.000% HN THR 111 - HA VAL 97 35.08 +/- 4.91 0.039% * 0.0194% (0.07 1.0 0.02 0.02) = 0.000% Distance limit 3.82 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 = 0.157, support = 2.91, residual support = 16.2: O HN GLU- 98 - HA VAL 97 2.48 +/- 0.28 88.885% * 92.6740% (0.16 10.0 2.93 16.25) = 99.326% kept HN SER 95 - HA VAL 97 6.41 +/- 1.11 9.833% * 5.6525% (0.22 1.0 0.88 1.72) = 0.670% kept HN ARG+ 110 - HA VAL 114 15.14 +/- 1.35 0.542% * 0.3465% (0.58 1.0 0.02 0.02) = 0.002% HN ALA 13 - HA VAL 97 17.80 +/- 3.58 0.600% * 0.1243% (0.21 1.0 0.02 0.02) = 0.001% HN SER 95 - HA VAL 114 45.65 +/- 8.91 0.028% * 0.4067% (0.69 1.0 0.02 0.02) = 0.000% HN ALA 13 - HA VAL 114 50.52 +/-10.69 0.023% * 0.3933% (0.66 1.0 0.02 0.02) = 0.000% HN GLU- 98 - HA VAL 114 43.87 +/- 6.22 0.028% * 0.2933% (0.49 1.0 0.02 0.02) = 0.000% HN ARG+ 110 - HA VAL 97 32.04 +/- 4.70 0.060% * 0.1095% (0.18 1.0 0.02 0.02) = 0.000% Distance limit 3.01 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 2.63 +/- 0.22 96.578% * 99.1461% (0.89 10.0 1.00 4.54) = 99.994% kept HN SER 113 - QB ALA 116 9.66 +/- 0.48 2.128% * 0.2055% (0.92 1.0 0.02 0.02) = 0.005% HN TYR 107 - QB ALA 116 24.76 +/- 3.44 0.203% * 0.1983% (0.89 1.0 0.02 0.02) = 0.000% HN GLY 108 - QB ALA 116 22.24 +/- 3.39 0.387% * 0.0845% (0.38 1.0 0.02 0.02) = 0.000% HN GLY 25 - QB ALA 116 49.26 +/-14.26 0.326% * 0.0317% (0.14 1.0 0.02 0.02) = 0.000% HN TYR 100 - QB ALA 116 39.70 +/- 5.84 0.048% * 0.0921% (0.41 1.0 0.02 0.02) = 0.000% HN GLY 64 - QB ALA 116 46.91 +/-12.08 0.142% * 0.0278% (0.12 1.0 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 116 40.34 +/- 6.26 0.042% * 0.0845% (0.38 1.0 0.02 0.02) = 0.000% HN MET 96 - QB ALA 116 42.42 +/- 8.13 0.044% * 0.0701% (0.31 1.0 0.02 0.02) = 0.000% HN GLY 87 - QB ALA 116 44.02 +/-10.28 0.050% * 0.0317% (0.14 1.0 0.02 0.02) = 0.000% HN GLY 86 - QB ALA 116 44.31 +/-10.29 0.053% * 0.0278% (0.12 1.0 0.02 0.02) = 0.000% Distance limit 4.17 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 : 976 with multiple volume contributions : 1213 eliminated by violation filter : 92 Peaks: selected : 2572 without assignment : 118 with assignment : 2454 with unique assignment : 1223 with multiple assignment : 1231 with reference assignment : 373 with identical reference assignment : 264 with compatible reference assignment : 109 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 2081 Atoms with eliminated volume contribution > 2.5: HB2 TYR 5 2.8 QG2 THR 10 5.5 QB ALA 24 3.0 HG2 LYS+ 32 2.9 HA VAL 39 2.8 HB THR 41 3.5 QG2 THR 41 3.0 HG2 ARG+ 47 5.1 HA GLN 49 6.0 HA GLU- 60 9.9 HG2 GLU- 60 3.5 HA VAL 73 4.5 QG1 VAL 73 4.0 HA ARG+ 78 3.0 HG3 ARG+ 78 3.0 HB2 ASP- 83 4.0 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 = 0.308, support = 4.99, residual support = 52.2: HA TYR 100 - QD TYR 100 2.13 +/- 0.08 93.563% * 95.9598% (0.31 4.99 52.27) = 99.909% kept HA ASP- 105 - QD TYR 107 6.39 +/- 0.80 4.125% * 1.7768% (0.12 0.24 0.02) = 0.082% HA ASP- 105 - QD TYR 100 13.96 +/- 2.46 0.950% * 0.5582% (0.45 0.02 0.02) = 0.006% HB THR 10 - QD TYR 100 19.29 +/- 4.56 0.197% * 0.7048% (0.57 0.02 0.02) = 0.002% HA ASP- 112 - QD TYR 107 14.42 +/- 2.35 0.761% * 0.1498% (0.12 0.02 0.02) = 0.001% HB THR 10 - QD TYR 107 29.46 +/- 8.46 0.205% * 0.1892% (0.15 0.02 0.02) = 0.000% HA ASP- 112 - QD TYR 100 32.30 +/- 3.87 0.039% * 0.5582% (0.45 0.02 0.02) = 0.000% HA TYR 100 - QD TYR 107 18.67 +/- 1.77 0.161% * 0.1032% (0.08 0.02 0.02) = 0.000% Distance limit 3.76 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 = 4.85, residual support = 75.0: T HA TYR 107 - QD TYR 107 1.98 +/- 0.06 89.465% * 98.3004% (0.73 10.00 4.85 75.04) = 99.970% kept T HA SER 113 - QD TYR 107 17.03 +/- 3.54 3.117% * 0.7664% (0.57 10.00 0.02 0.02) = 0.027% HA SER 103 - QD TYR 107 11.15 +/- 1.01 0.560% * 0.0930% (0.69 1.00 0.02 0.02) = 0.001% T HA TYR 107 - QD TYR 100 19.38 +/- 2.61 0.173% * 0.2639% (0.19 10.00 0.02 0.02) = 0.001% HA MET 102 - QD TYR 100 6.87 +/- 0.92 2.738% * 0.0136% (0.10 1.00 0.02 0.02) = 0.000% HA SER 103 - QD TYR 100 9.22 +/- 1.47 1.355% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% HA TYR 77 - QD TYR 107 33.22 +/-11.69 0.194% * 0.1214% (0.90 1.00 0.02 0.02) = 0.000% HA TYR 77 - QD TYR 100 24.55 +/- 6.85 0.491% * 0.0326% (0.24 1.00 0.02 0.02) = 0.000% HA MET 102 - QD TYR 107 13.99 +/- 1.42 0.298% * 0.0508% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 56 - QD TYR 107 33.39 +/-11.87 0.588% * 0.0209% (0.15 1.00 0.02 0.02) = 0.000% T HA SER 113 - QD TYR 100 34.64 +/- 4.84 0.043% * 0.2057% (0.15 10.00 0.02 0.02) = 0.000% HB THR 42 - QD TYR 100 17.12 +/- 5.90 0.542% * 0.0149% (0.11 1.00 0.02 0.02) = 0.000% HB THR 42 - QD TYR 107 26.79 +/- 7.15 0.086% * 0.0557% (0.41 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - QD TYR 107 31.10 +/- 9.74 0.128% * 0.0237% (0.18 1.00 0.02 0.02) = 0.000% HA1 GLY 59 - QD TYR 100 22.63 +/- 4.47 0.127% * 0.0064% (0.05 1.00 0.02 0.02) = 0.000% HA GLN 56 - QD TYR 100 24.99 +/- 6.24 0.097% * 0.0056% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 2.35, residual support = 51.1: HA TYR 100 - QE TYR 100 4.34 +/- 0.11 69.718% * 86.6220% (0.25 2.40 52.27) = 97.733% kept HA ASP- 105 - QE TYR 107 7.50 +/- 1.02 17.071% * 7.4223% (0.22 0.24 0.02) = 2.050% kept HA ASP- 105 - QE TYR 100 15.33 +/- 3.12 4.898% * 1.5226% (0.53 0.02 0.02) = 0.121% kept HA ASP- 112 - QE TYR 107 14.90 +/- 2.64 4.617% * 0.6259% (0.22 0.02 0.02) = 0.047% HB THR 10 - QE TYR 100 19.82 +/- 4.87 1.169% * 1.4087% (0.49 0.02 0.02) = 0.027% HB THR 10 - QE TYR 107 29.53 +/- 8.70 1.288% * 0.5791% (0.20 0.02 0.02) = 0.012% HA ASP- 112 - QE TYR 100 33.40 +/- 4.42 0.229% * 1.5226% (0.53 0.02 0.02) = 0.006% HA TYR 100 - QE TYR 107 19.09 +/- 2.16 1.011% * 0.2966% (0.10 0.02 0.02) = 0.005% Distance limit 5.12 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 = 3.91, residual support = 129.5: T HA TYR 5 - QE TYR 5 4.46 +/- 0.13 88.237% * 99.1080% (0.76 10.00 3.92 129.64) = 99.880% kept HA LYS+ 21 - QE TYR 5 8.85 +/- 0.41 11.763% * 0.8920% (0.25 1.00 0.55 4.80) = 0.120% kept Distance limit 4.51 A violated in 0 structures by 0.02 A, kept. Peak 46 (4.81, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.852, support = 0.02, residual support = 0.02: HA GLN 49 - QE TYR 5 12.08 +/- 1.04 82.005% * 68.5680% (0.90 0.02 0.02) = 90.860% kept HA ASN 12 - QE TYR 5 20.25 +/- 1.09 17.995% * 31.4320% (0.41 0.02 0.02) = 9.140% kept Distance limit 4.96 A violated in 20 structures by 7.02 A, eliminated. Peak unassigned. Peak 47 (4.35, 6.44, 118.50 ppm): 9 chemical-shift based assignments, quality = 0.562, support = 3.88, residual support = 31.9: T HA LYS+ 69 - QE TYR 5 2.97 +/- 1.19 54.437% * 69.4433% (0.57 10.00 3.86 29.44) = 90.510% kept HA VAL 4 - QE TYR 5 5.22 +/- 0.28 14.078% * 14.3304% (0.57 1.00 4.13 72.55) = 4.830% kept HA ASP- 75 - QE TYR 5 4.58 +/- 0.59 19.022% * 6.4790% (0.20 1.00 5.34 59.41) = 2.951% kept HB2 SER 67 - QE TYR 5 6.04 +/- 0.94 7.550% * 9.4078% (0.95 1.00 1.62 0.02) = 1.701% kept HA ALA 65 - QE TYR 5 12.31 +/- 1.26 1.179% * 0.1216% (0.99 1.00 0.02 0.02) = 0.003% HA LYS+ 66 - QE TYR 5 10.30 +/- 0.72 1.472% * 0.0793% (0.65 1.00 0.02 0.02) = 0.003% HA ASN 29 - QE TYR 5 13.92 +/- 1.41 0.554% * 0.0891% (0.73 1.00 0.02 0.02) = 0.001% HA LYS+ 58 - QE TYR 5 11.40 +/- 1.55 1.567% * 0.0306% (0.25 1.00 0.02 0.02) = 0.001% HA ARG+ 110 - QE TYR 5 39.85 +/-13.06 0.142% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.305, support = 6.37, residual support = 57.9: T HA ASP- 75 - QD TYR 5 2.67 +/- 0.61 59.826% * 35.9821% (0.19 10.00 6.99 59.41) = 70.920% kept HA VAL 4 - QD TYR 5 4.31 +/- 0.17 18.673% * 29.2455% (0.55 1.00 5.68 72.55) = 17.992% kept HA LYS+ 69 - QD TYR 5 4.86 +/- 0.97 14.159% * 20.0335% (0.55 1.00 3.89 29.44) = 9.345% kept HB2 SER 67 - QD TYR 5 7.09 +/- 0.95 3.691% * 14.2356% (0.93 1.00 1.66 0.02) = 1.731% kept HA LYS+ 66 - QD TYR 5 11.10 +/- 0.63 0.973% * 0.1176% (0.63 1.00 0.02 0.02) = 0.004% HA ALA 65 - QD TYR 5 12.57 +/- 1.32 0.617% * 0.1802% (0.97 1.00 0.02 0.02) = 0.004% HA ASN 29 - QD TYR 5 13.11 +/- 1.42 0.594% * 0.1320% (0.71 1.00 0.02 0.02) = 0.003% HA LYS+ 58 - QD TYR 5 11.48 +/- 1.40 1.370% * 0.0453% (0.24 1.00 0.02 0.02) = 0.002% HA ARG+ 110 - QD TYR 5 39.17 +/-12.61 0.097% * 0.0281% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.20 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 = 6.04, residual support = 129.6: T HA TYR 5 - QD TYR 5 2.14 +/- 0.22 96.338% * 99.1080% (0.75 10.00 6.04 129.64) = 99.966% kept HA LYS+ 21 - QD TYR 5 6.74 +/- 0.39 3.662% * 0.8920% (0.24 1.00 0.55 4.80) = 0.034% Distance limit 3.42 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 = 63.5: T HA ALA 24 - QD TYR 5 2.84 +/- 0.53 97.117% * 99.5716% (0.24 10.00 4.00 63.48) = 99.992% kept HA LYS+ 32 - QD TYR 5 11.53 +/- 1.85 2.154% * 0.3052% (0.75 1.00 0.02 0.02) = 0.007% HD3 PRO 17 - QD TYR 5 16.24 +/- 1.10 0.729% * 0.1232% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 4.33 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 = 0.771, support = 6.23, residual support = 31.1: T HA ARG+ 74 - QD TYR 5 3.42 +/- 0.53 60.199% * 93.8851% (0.78 10.00 6.27 31.21) = 97.772% kept HD2 ARG+ 74 - QD TYR 5 5.17 +/- 0.70 21.591% * 5.1510% (0.17 1.00 5.02 31.21) = 1.924% kept QB TYR 77 - QD TYR 5 5.33 +/- 0.67 18.210% * 0.9640% (0.22 1.00 0.74 1.78) = 0.304% kept Distance limit 4.41 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 = 0.51, support = 5.53, residual support = 124.1: O T HB2 TYR 5 - QD TYR 5 2.71 +/- 0.08 91.123% * 53.9094% (0.52 10.0 10.00 5.58 129.64) = 93.008% kept T HB2 ASP- 6 - QD TYR 5 6.33 +/- 0.61 8.037% * 45.9385% (0.44 1.0 10.00 4.90 50.93) = 6.991% kept HG2 GLU- 36 - QD TYR 5 15.17 +/- 1.59 0.585% * 0.1022% (0.98 1.0 1.00 0.02 0.02) = 0.001% QB ASN 88 - QD TYR 5 19.67 +/- 1.46 0.255% * 0.0499% (0.48 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.546, support = 6.33, residual support = 83.5: T HB3 ASP- 75 - QD TYR 5 2.88 +/- 0.59 38.059% * 35.4508% (0.67 1.0 10.00 7.29 59.41) = 58.737% kept O T HB3 TYR 5 - QD TYR 5 2.37 +/- 0.12 56.284% * 14.3493% (0.27 10.0 10.00 4.97 129.64) = 35.160% kept T HB3 ASP- 6 - QD TYR 5 6.46 +/- 0.54 2.899% * 47.6414% (0.90 1.0 10.00 5.03 50.93) = 6.012% kept HB3 ASP- 70 - QD TYR 5 9.62 +/- 0.72 0.910% * 2.1431% (0.48 1.0 1.00 1.71 2.06) = 0.085% T HB3 HIS 80 - QD TYR 5 12.75 +/- 0.84 0.374% * 0.2512% (0.48 1.0 10.00 0.02 0.02) = 0.004% QB ASN 29 - QD TYR 5 12.51 +/- 1.25 0.450% * 0.0498% (0.95 1.0 1.00 0.02 0.02) = 0.001% QB MET 102 - QD TYR 5 22.20 +/- 7.30 0.452% * 0.0231% (0.44 1.0 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - QD TYR 5 21.02 +/- 6.02 0.161% * 0.0488% (0.93 1.0 1.00 0.02 0.02) = 0.000% HE3 LYS+ 32 - QD TYR 5 14.40 +/- 1.59 0.277% * 0.0212% (0.40 1.0 1.00 0.02 0.02) = 0.000% HB3 ASP- 93 - QD TYR 5 21.65 +/- 4.81 0.136% * 0.0212% (0.40 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.29, support = 4.95, residual support = 47.4: T HB2 LEU 68 - QD TYR 5 3.33 +/- 1.07 37.933% * 52.1301% (0.24 10.00 5.35 54.44) = 71.274% kept HG LEU 68 - QD TYR 5 4.20 +/- 0.99 21.338% * 18.1482% (0.33 1.00 5.09 54.44) = 13.958% kept HG2 GLU- 3 - QD TYR 5 4.08 +/- 0.54 27.199% * 13.0568% (0.40 1.00 3.04 6.86) = 12.800% kept HG2 PRO 23 - QD TYR 5 7.80 +/- 0.28 3.381% * 15.9274% (0.93 1.00 1.61 6.60) = 1.941% kept HB2 MET 26 - QD TYR 5 6.73 +/- 0.77 5.183% * 0.0713% (0.33 1.00 0.02 0.02) = 0.013% HG2 GLN 49 - QD TYR 5 12.73 +/- 0.91 0.782% * 0.1598% (0.75 1.00 0.02 0.02) = 0.005% HG3 GLU- 19 - QD TYR 5 11.17 +/- 1.79 1.802% * 0.0521% (0.24 1.00 0.02 0.02) = 0.003% HG3 GLU- 36 - QD TYR 5 16.25 +/- 1.82 0.411% * 0.1930% (0.90 1.00 0.02 0.02) = 0.003% QG GLU- 94 - QD TYR 5 19.11 +/- 4.96 0.341% * 0.0785% (0.37 1.00 0.02 0.02) = 0.001% HG2 MET 46 - QD TYR 5 14.55 +/- 1.74 0.510% * 0.0465% (0.22 1.00 0.02 0.02) = 0.001% QG GLU- 89 - QD TYR 5 17.92 +/- 1.29 0.281% * 0.0713% (0.33 1.00 0.02 0.02) = 0.001% QG GLU- 101 - QD TYR 5 22.34 +/- 5.83 0.483% * 0.0366% (0.17 1.00 0.02 0.02) = 0.001% QG GLU- 98 - QD TYR 5 19.90 +/- 4.42 0.357% * 0.0283% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.758, support = 2.69, residual support = 12.9: HG3 GLU- 3 - QD TYR 5 4.23 +/- 0.40 55.761% * 51.6068% (0.75 2.81 6.86) = 73.190% kept HB2 LYS+ 69 - QD TYR 5 6.23 +/- 0.93 23.019% * 45.5640% (0.78 2.37 29.44) = 26.676% kept HB2 LYS+ 58 - QD TYR 5 9.65 +/- 1.52 6.041% * 0.2337% (0.48 0.02 0.02) = 0.036% QB GLU- 60 - QD TYR 5 11.31 +/- 1.42 3.826% * 0.3670% (0.75 0.02 0.02) = 0.036% HB VAL 39 - QD TYR 5 16.72 +/- 1.47 1.035% * 0.4759% (0.97 0.02 0.02) = 0.013% QB GLU- 101 - QD TYR 5 22.13 +/- 6.11 1.163% * 0.4165% (0.85 0.02 0.02) = 0.012% QB GLU- 98 - QD TYR 5 19.49 +/- 4.13 0.800% * 0.4759% (0.97 0.02 0.02) = 0.010% QB GLU- 89 - QD TYR 5 18.35 +/- 1.28 0.723% * 0.4634% (0.95 0.02 0.02) = 0.009% QB LYS+ 32 - QD TYR 5 11.20 +/- 1.70 3.583% * 0.0841% (0.17 0.02 0.02) = 0.008% HB3 LYS+ 33 - QD TYR 5 13.74 +/- 0.95 1.734% * 0.1335% (0.27 0.02 0.02) = 0.006% HG3 PRO 17 - QD TYR 5 14.98 +/- 1.36 1.402% * 0.0950% (0.19 0.02 0.02) = 0.003% HB VAL 82 - QD TYR 5 16.95 +/- 0.85 0.915% * 0.0841% (0.17 0.02 0.02) = 0.002% Distance limit 5.09 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 = 0.644, support = 4.13, residual support = 45.0: HB VAL 73 - QD TYR 5 3.15 +/- 0.68 58.762% * 38.3914% (0.71 3.91 37.10) = 72.863% kept HG LEU 7 - QD TYR 5 4.81 +/- 0.33 20.185% * 28.7194% (0.40 5.16 66.18) = 18.723% kept HB2 LEU 7 - QD TYR 5 6.51 +/- 0.32 8.354% * 30.9489% (0.59 3.77 66.18) = 8.350% kept HG2 LYS+ 34 - QD TYR 5 10.31 +/- 0.83 2.188% * 0.2560% (0.93 0.02 0.02) = 0.018% HD3 LYS+ 34 - QD TYR 5 11.52 +/- 1.12 1.623% * 0.2427% (0.88 0.02 0.02) = 0.013% QB LYS+ 118 - QD TYR 5 51.73 +/-15.00 2.231% * 0.0923% (0.33 0.02 0.02) = 0.007% HB2 ARG+ 47 - QD TYR 5 14.97 +/- 1.54 0.722% * 0.2706% (0.98 0.02 0.02) = 0.006% HB3 LYS+ 58 - QD TYR 5 9.30 +/- 1.33 3.383% * 0.0528% (0.19 0.02 0.02) = 0.006% HD3 LYS+ 33 - QD TYR 5 14.55 +/- 1.77 0.751% * 0.2068% (0.75 0.02 0.02) = 0.005% QD LYS+ 92 - QD TYR 5 20.40 +/- 3.71 0.326% * 0.2611% (0.95 0.02 0.02) = 0.003% QD LYS+ 119 - QD TYR 5 55.40 +/-14.25 0.318% * 0.2347% (0.85 0.02 0.02) = 0.002% QD LYS+ 99 - QD TYR 5 20.86 +/- 5.72 0.928% * 0.0675% (0.24 0.02 0.02) = 0.002% QD LYS+ 120 - QD TYR 5 58.67 +/-14.69 0.228% * 0.2560% (0.93 0.02 0.02) = 0.002% Distance limit 4.33 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 = 0.527, support = 5.45, residual support = 52.1: T HB3 LEU 68 - QD TYR 5 2.93 +/- 0.72 64.918% * 75.7020% (0.52 10.00 5.51 54.44) = 90.249% kept HG2 ARG+ 74 - QD TYR 5 5.36 +/- 1.00 22.902% * 22.9804% (0.63 1.00 4.94 31.21) = 9.665% kept QG2 THR 2 - QD TYR 5 7.77 +/- 0.31 4.764% * 0.8821% (0.37 1.00 0.33 0.02) = 0.077% QG2 THR 10 - QD TYR 5 12.14 +/- 0.96 1.208% * 0.1183% (0.81 1.00 0.02 0.02) = 0.003% HG3 ARG+ 78 - QD TYR 5 10.73 +/- 0.65 1.715% * 0.0757% (0.52 1.00 0.02 0.45) = 0.002% HB3 LYS+ 20 - QD TYR 5 9.66 +/- 0.88 2.589% * 0.0359% (0.24 1.00 0.02 0.02) = 0.002% QG2 THR 14 - QD TYR 5 14.73 +/- 1.60 0.907% * 0.0592% (0.40 1.00 0.02 0.02) = 0.001% HB3 LEU 57 - QD TYR 5 14.18 +/- 0.67 0.783% * 0.0592% (0.40 1.00 0.02 0.02) = 0.001% QG2 THR 111 - QD TYR 5 34.68 +/-10.78 0.214% * 0.0873% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 4.76 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 = 0.769, support = 6.11, residual support = 61.4: T QD1 LEU 7 - QD TYR 5 3.55 +/- 0.32 33.889% * 66.8706% (0.97 10.00 5.65 66.18) = 59.036% kept T QD1 LEU 68 - QD TYR 5 3.12 +/- 0.84 47.859% * 32.8400% (0.48 10.00 6.76 54.44) = 40.944% kept QD1 LEU 50 - QD TYR 5 5.70 +/- 0.96 10.356% * 0.0585% (0.85 1.00 0.02 0.02) = 0.016% QG2 THR 10 - QD TYR 5 12.14 +/- 0.96 0.832% * 0.0534% (0.78 1.00 0.02 0.02) = 0.001% QD1 ILE 9 - QD TYR 5 9.60 +/- 1.34 2.230% * 0.0168% (0.24 1.00 0.02 0.02) = 0.001% QG2 VAL 38 - QD TYR 5 12.30 +/- 1.51 0.921% * 0.0328% (0.48 1.00 0.02 0.02) = 0.001% QG2 ILE 9 - QD TYR 5 10.23 +/- 1.37 2.248% * 0.0118% (0.17 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - QD TYR 5 14.25 +/- 1.57 0.638% * 0.0382% (0.55 1.00 0.02 0.02) = 0.001% QG1 VAL 114 - QD TYR 5 40.49 +/-11.95 0.155% * 0.0540% (0.78 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QD TYR 5 15.86 +/- 1.38 0.403% * 0.0134% (0.19 1.00 0.02 0.02) = 0.000% QG2 VAL 39 - QD TYR 5 15.14 +/- 1.46 0.468% * 0.0104% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.79 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 = 4.93, residual support = 38.3: T QG2 VAL 73 - QD TYR 5 2.22 +/- 0.67 67.714% * 74.8699% (0.27 10.00 4.90 37.10) = 96.371% kept QG2 VAL 4 - QD TYR 5 5.48 +/- 0.42 7.727% * 24.3248% (0.30 1.00 5.85 72.55) = 3.573% kept QD1 ILE 79 - QD TYR 5 5.45 +/- 0.97 14.375% * 0.0831% (0.30 1.00 0.02 0.76) = 0.023% QG2 ILE 48 - QD TYR 5 7.45 +/- 1.64 4.963% * 0.2156% (0.78 1.00 0.02 0.02) = 0.020% QD2 LEU 35 - QD TYR 5 9.77 +/- 1.76 1.508% * 0.2336% (0.85 1.00 0.02 0.02) = 0.007% QD1 LEU 61 - QD TYR 5 11.46 +/- 2.08 2.416% * 0.0831% (0.30 1.00 0.02 0.02) = 0.004% QG2 THR 10 - QD TYR 5 12.14 +/- 0.96 0.732% * 0.1067% (0.39 1.00 0.02 0.02) = 0.001% QD1 LEU 57 - QD TYR 5 12.24 +/- 0.74 0.565% * 0.0831% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 60 (6.45, 6.72, 130.50 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 4.08, residual support = 129.6: O T QE TYR 5 - QD TYR 5 2.26 +/- 0.00 100.000% *100.0000% (0.82 10.0 10.00 4.08 129.64) = 100.000% kept Distance limit 3.02 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 = 4.08, residual support = 129.6: O T QD TYR 5 - QE TYR 5 2.26 +/- 0.00 99.212% * 99.8719% (0.76 10.0 10.00 4.08 129.64) = 99.999% kept QD PHE 51 - QE TYR 5 11.47 +/- 0.68 0.788% * 0.1281% (0.98 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.04 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 = 0.594, support = 2.7, residual support = 7.99: HN GLY 72 - QD TYR 5 6.34 +/- 0.72 81.319% * 98.6397% (0.59 2.70 8.00) = 99.915% kept HN PHE 16 - QD TYR 5 17.74 +/- 1.11 4.361% * 0.7783% (0.63 0.02 0.02) = 0.042% HN LYS+ 33 - QD TYR 5 12.38 +/- 1.11 11.711% * 0.2107% (0.17 0.02 0.02) = 0.031% HD21 ASN 88 - QD TYR 5 21.19 +/- 1.85 2.609% * 0.3713% (0.30 0.02 0.02) = 0.012% Distance limit 4.70 A violated in 12 structures by 1.66 A, kept. Peak 63 (8.87, 6.72, 130.50 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 7.51, residual support = 129.6: HN TYR 5 - QD TYR 5 3.41 +/- 0.22 97.997% * 99.6648% (0.75 7.51 129.64) = 99.993% kept HN MET 18 - QD TYR 5 12.63 +/- 0.63 2.003% * 0.3352% (0.95 0.02 0.02) = 0.007% Distance limit 4.95 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 = 0.977, support = 7.19, residual support = 39.4: HN ASP- 6 - QD TYR 5 3.84 +/- 0.20 60.809% * 55.4707% (0.98 7.66 50.93) = 68.030% kept HN GLY 76 - QD TYR 5 4.69 +/- 0.56 35.695% * 44.3957% (0.97 6.19 14.75) = 31.961% kept HN HIS 80 - QD TYR 5 10.29 +/- 0.83 3.495% * 0.1337% (0.90 0.02 0.02) = 0.009% Distance limit 4.41 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 = 2.73, residual support = 8.0: HN GLY 72 - QE TYR 5 5.42 +/- 0.88 89.760% * 98.3108% (0.53 2.74 8.00) = 99.951% kept HN PHE 16 - QE TYR 5 19.70 +/- 1.15 2.423% * 0.9918% (0.73 0.02 0.02) = 0.027% HN LYS+ 33 - QE TYR 5 13.72 +/- 1.01 6.266% * 0.1848% (0.14 0.02 0.02) = 0.013% HD21 ASN 88 - QE TYR 5 22.71 +/- 2.05 1.551% * 0.5126% (0.38 0.02 0.02) = 0.009% Distance limit 4.92 A violated in 2 structures by 0.66 A, kept. Peak 69 (8.46, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 6.3, residual support = 29.4: HN LYS+ 69 - QE TYR 5 3.84 +/- 0.87 98.428% * 99.3433% (0.80 6.30 29.44) = 99.995% kept HN ASP- 15 - QE TYR 5 20.95 +/- 1.37 1.041% * 0.2706% (0.69 0.02 0.02) = 0.003% HN GLU- 89 - QE TYR 5 23.88 +/- 1.35 0.531% * 0.3861% (0.98 0.02 0.02) = 0.002% Distance limit 4.63 A violated in 0 structures by 0.11 A, kept. Peak 70 (7.36, 7.27, 132.58 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 4.56, residual support = 140.1: O QE PHE 16 - QD PHE 16 2.23 +/- 0.00 97.461% * 99.8081% (0.93 10.0 4.56 140.13) = 99.999% kept HD22 ASN 12 - QD PHE 16 11.48 +/- 1.53 0.888% * 0.0974% (0.90 1.0 0.02 0.02) = 0.001% HN VAL 38 - QD PHE 16 12.29 +/- 2.66 0.864% * 0.0473% (0.44 1.0 0.02 0.02) = 0.000% HN THR 41 - QD PHE 16 12.77 +/- 2.13 0.683% * 0.0209% (0.19 1.0 0.02 0.02) = 0.000% HN LYS+ 66 - QD PHE 16 22.22 +/- 1.47 0.104% * 0.0263% (0.24 1.0 0.02 0.02) = 0.000% Distance limit 2.46 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 = 0.826, support = 0.02, residual support = 0.02: HN LYS+ 33 - QD PHE 16 16.34 +/- 1.93 42.740% * 49.4406% (0.97 0.02 0.02) = 61.082% kept HN GLY 72 - QD PHE 16 19.45 +/- 1.38 24.692% * 38.1212% (0.75 0.02 0.02) = 27.209% kept HN VAL 73 - QD PHE 16 17.79 +/- 1.53 32.568% * 12.4382% (0.24 0.02 0.02) = 11.710% kept Distance limit 4.70 A violated in 20 structures by 9.68 A, eliminated. Peak unassigned. Peak 72 (8.43, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.301, support = 5.45, residual support = 49.3: HN ASP- 15 - QD PHE 16 3.72 +/- 0.68 80.488% * 74.7211% (0.27 5.67 51.51) = 95.626% kept HN ALA 13 - QD PHE 16 8.29 +/- 0.93 11.444% * 23.6916% (0.95 0.52 0.02) = 4.311% kept HN SER 95 - QD PHE 16 18.90 +/- 5.18 3.299% * 0.8963% (0.93 0.02 0.02) = 0.047% HN GLU- 98 - QD PHE 16 19.41 +/- 6.44 3.913% * 0.2110% (0.22 0.02 0.02) = 0.013% HN LYS+ 69 - QD PHE 16 20.61 +/- 1.06 0.630% * 0.1875% (0.19 0.02 0.02) = 0.002% HN ARG+ 110 - QD PHE 16 36.49 +/- 9.72 0.225% * 0.2925% (0.30 0.02 0.02) = 0.001% Distance limit 5.06 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 = 4.56, residual support = 140.1: O QD PHE 16 - QE PHE 16 2.23 +/- 0.00 82.241% * 99.7296% (1.00 10.0 4.56 140.13) = 99.982% kept QE PHE 91 - QE PHE 16 13.44 +/- 5.01 16.069% * 0.0894% (0.90 1.0 0.02 0.02) = 0.018% HE1 HIS 80 - QE PHE 16 11.37 +/- 2.23 1.072% * 0.0447% (0.45 1.0 0.02 0.02) = 0.001% HN MET 46 - QE PHE 16 13.44 +/- 1.96 0.492% * 0.0374% (0.38 1.0 0.02 0.02) = 0.000% HN ASP- 63 - QE PHE 16 19.99 +/- 1.73 0.126% * 0.0988% (0.99 1.0 0.02 0.02) = 0.000% Distance limit 2.59 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 = 5.87, residual support = 178.1: O T QE TYR 22 - QD TYR 22 2.26 +/- 0.00 100.000% *100.0000% (0.98 10.0 10.00 5.87 178.10) = 100.000% kept Distance limit 2.70 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 = 5.87, residual support = 178.1: O QD TYR 22 - QE TYR 22 2.26 +/- 0.00 97.658% * 99.8472% (0.99 10.0 5.87 178.10) = 99.998% kept QD TYR 77 - QE TYR 22 8.93 +/- 1.01 1.847% * 0.0998% (0.99 1.0 0.02 0.02) = 0.002% HD22 ASN 88 - QE TYR 22 14.07 +/- 1.78 0.495% * 0.0530% (0.53 1.0 0.02 0.02) = 0.000% Distance limit 2.81 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 = 8.19, residual support = 178.1: HN TYR 22 - QD TYR 22 3.47 +/- 0.24 98.632% * 99.2956% (0.31 8.19 178.10) = 99.990% kept HN GLU- 94 - QD TYR 22 17.67 +/- 3.97 1.368% * 0.7044% (0.90 0.02 0.02) = 0.010% Distance limit 4.50 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 = 0.97, support = 3.96, residual support = 157.7: O T QE PHE 51 - QD PHE 51 2.23 +/- 0.00 93.845% * 97.4073% (0.97 10.0 10.00 3.96 157.91) = 99.826% kept HD2 HIS 80 - QD PHE 51 6.10 +/- 0.96 6.155% * 2.5927% (0.22 1.0 1.00 2.37 26.10) = 0.174% kept Distance limit 3.09 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 = 3.96, residual support = 157.9: O T QD PHE 51 - QE PHE 51 2.23 +/- 0.00 99.366% * 99.9164% (0.83 10.0 10.00 3.96 157.91) = 99.999% kept QD TYR 5 - QE PHE 51 12.14 +/- 0.63 0.634% * 0.0836% (0.70 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.22 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 = 7.33, residual support = 157.9: HN PHE 51 - QD PHE 51 2.93 +/- 0.47 100.000% *100.0000% (0.17 7.33 157.91) = 100.000% kept Distance limit 4.90 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 = 0.535, support = 5.68, residual support = 23.5: HN GLN 56 - QD PHE 51 3.85 +/- 0.46 64.285% * 85.7687% (0.55 5.89 24.23) = 94.193% kept HN ASP- 55 - QD PHE 51 5.25 +/- 0.72 26.844% * 12.5887% (0.22 2.20 11.07) = 5.773% kept HN LEU 28 - QD PHE 51 13.80 +/- 1.17 1.805% * 0.3733% (0.71 0.02 0.02) = 0.012% HN MET 102 - QD PHE 51 22.85 +/- 6.96 1.078% * 0.4610% (0.88 0.02 0.02) = 0.008% HN VAL 39 - QD PHE 51 16.57 +/- 1.44 0.916% * 0.4116% (0.78 0.02 0.02) = 0.006% HN ASP- 83 - QD PHE 51 12.70 +/- 0.76 1.980% * 0.0793% (0.15 0.02 0.02) = 0.003% HN SER 103 - QD PHE 51 24.48 +/- 7.36 0.773% * 0.1587% (0.30 0.02 0.02) = 0.002% HN ASP- 112 - QD PHE 51 42.26 +/-12.88 1.525% * 0.0793% (0.15 0.02 0.02) = 0.002% HN GLU- 101 - QD PHE 51 22.76 +/- 6.10 0.794% * 0.0793% (0.15 0.02 0.02) = 0.001% Distance limit 5.16 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 = 3.48, residual support = 75.5: O QE TYR 77 - QD TYR 77 2.26 +/- 0.00 98.658% * 99.9566% (0.95 10.0 3.48 75.54) = 99.999% kept HE22 GLN 56 - QD TYR 77 10.89 +/- 1.82 1.342% * 0.0434% (0.41 1.0 0.02 0.02) = 0.001% Distance limit 2.84 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 = 3.48, residual support = 75.5: O QD TYR 77 - QE TYR 77 2.26 +/- 0.00 95.312% * 99.8739% (0.98 10.0 3.48 75.54) = 99.996% kept QD TYR 22 - QE TYR 77 8.96 +/- 2.04 4.538% * 0.0914% (0.89 1.0 0.02 0.02) = 0.004% HD22 ASN 88 - QE TYR 77 19.97 +/- 1.89 0.150% * 0.0348% (0.34 1.0 0.02 0.02) = 0.000% Distance limit 2.85 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 = 0.373, support = 4.61, residual support = 46.8: HN TYR 77 - QE TYR 77 4.73 +/- 0.55 41.016% * 58.7152% (0.45 4.42 75.54) = 56.317% kept HN ASP- 75 - QE TYR 77 4.56 +/- 0.79 46.575% * 40.0618% (0.28 4.86 9.73) = 43.633% kept HE21 GLN 56 - QE TYR 77 9.38 +/- 2.05 10.534% * 0.1038% (0.17 0.02 0.02) = 0.026% HN PHE 16 - QE TYR 77 16.73 +/- 1.73 1.244% * 0.5316% (0.89 0.02 0.02) = 0.015% HD21 ASN 88 - QE TYR 77 20.41 +/- 1.85 0.631% * 0.5875% (0.99 0.02 0.02) = 0.009% Distance limit 4.86 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 = 0.865, support = 4.34, residual support = 17.3: HN GLY 53 - QE TYR 77 4.88 +/- 1.39 96.228% * 99.5952% (0.87 4.34 17.27) = 99.984% kept HN VAL 97 - QE TYR 77 22.21 +/- 5.10 3.772% * 0.4048% (0.76 0.02 0.02) = 0.016% Distance limit 4.52 A violated in 3 structures by 0.71 A, kept. Peak 85 (7.62, 6.94, 131.08 ppm): 5 chemical-shift based assignments, quality = 0.431, support = 5.56, residual support = 68.7: HN TYR 77 - QD TYR 77 2.51 +/- 0.54 70.137% * 75.3233% (0.45 5.87 75.54) = 89.561% kept HN ASP- 75 - QD TYR 77 3.93 +/- 0.64 26.181% * 23.4955% (0.28 2.95 9.73) = 10.428% kept HE21 GLN 56 - QD TYR 77 9.64 +/- 1.63 3.014% * 0.1003% (0.18 0.02 0.02) = 0.005% HN PHE 16 - QD TYR 77 15.11 +/- 1.28 0.456% * 0.5134% (0.90 0.02 0.02) = 0.004% HD21 ASN 88 - QD TYR 77 19.19 +/- 1.56 0.212% * 0.5674% (0.99 0.02 0.02) = 0.002% Distance limit 4.10 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 = 0.606, support = 5.19, residual support = 38.9: HN ARG+ 78 - QD TYR 77 3.69 +/- 0.46 96.920% * 99.4520% (0.61 5.19 38.89) = 99.982% kept HN THR 62 - QD TYR 77 13.22 +/- 1.80 3.080% * 0.5480% (0.87 0.02 0.02) = 0.018% Distance limit 4.64 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 = 3.29, residual support = 97.5: O HE1 HIS 80 - HD2 HIS 80 4.26 +/- 0.00 65.913% * 98.8736% (0.61 10.0 3.30 97.69) = 99.791% kept HN THR 14 - HD2 HIS 80 8.89 +/- 1.68 11.826% * 1.0924% (0.57 1.0 0.24 0.02) = 0.198% kept QE PHE 91 - HD2 HIS 80 9.16 +/- 3.37 22.260% * 0.0340% (0.21 1.0 0.02 0.02) = 0.012% Distance limit 4.47 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 = 0.394, support = 1.53, residual support = 5.67: HN ALA 13 - HE1 HIS 80 7.22 +/- 2.02 52.776% * 41.0711% (0.14 2.29 0.99) = 55.621% kept HN LEU 50 - HE1 HIS 80 9.09 +/- 1.20 32.526% * 52.6899% (0.72 0.57 11.64) = 43.977% kept HN GLU- 98 - HE1 HIS 80 18.53 +/- 3.99 3.660% * 2.0814% (0.80 0.02 0.02) = 0.195% kept HN SER 95 - HE1 HIS 80 17.02 +/- 2.90 5.865% * 0.4065% (0.16 0.02 0.02) = 0.061% HN VAL 4 - HE1 HIS 80 23.11 +/- 1.06 1.795% * 1.3140% (0.51 0.02 0.02) = 0.061% HN ARG+ 110 - HE1 HIS 80 39.69 +/-10.81 1.036% * 1.8584% (0.72 0.02 0.02) = 0.049% HN ASP- 104 - HE1 HIS 80 26.10 +/- 7.93 2.343% * 0.5787% (0.22 0.02 0.02) = 0.035% Distance limit 4.52 A violated in 12 structures by 1.97 A, kept. Peak 90 (7.43, 7.17, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 7.53: O HZ2 TRP 117 - HH2 TRP 117 2.52 +/- 0.00 99.923% * 99.6457% (0.99 10.0 1.00 7.53) = 100.000% kept HN MET 26 - HH2 TRP 117 62.76 +/-16.17 0.054% * 0.1537% (0.76 1.0 0.02 0.02) = 0.000% HE21 GLN 49 - HH2 TRP 117 61.41 +/-13.70 0.023% * 0.2006% (1.00 1.0 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.963, support = 1.0, residual support = 7.53: O T HH2 TRP 117 - HZ2 TRP 117 2.52 +/- 0.00 88.897% * 97.0138% (0.97 10.0 10.00 1.00 7.53) = 99.628% kept HD1 TRP 117 - HZ2 TRP 117 5.05 +/- 0.00 11.084% * 2.9022% (0.28 1.0 1.00 2.08 7.53) = 0.372% kept QD PHE 91 - HZ2 TRP 117 51.61 +/- 9.58 0.019% * 0.0840% (0.84 1.0 1.00 0.02 0.02) = 0.000% Distance limit 2.83 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 = 0.831, support = 1.73, residual support = 55.6: O T QE TYR 100 - QD TYR 100 2.26 +/- 0.00 49.849% * 84.6584% (0.95 10.0 10.00 1.67 52.27) = 85.313% kept O T QE TYR 107 - QD TYR 107 2.26 +/- 0.00 49.849% * 14.5715% (0.16 10.0 10.00 2.08 75.04) = 14.684% kept T QE TYR 107 - QD TYR 100 17.48 +/- 2.35 0.139% * 0.5428% (0.61 1.0 10.00 0.02 0.02) = 0.002% T QE TYR 100 - QD TYR 107 18.19 +/- 2.89 0.163% * 0.2273% (0.25 1.0 10.00 0.02 0.02) = 0.001% Distance limit 2.45 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 = 0.883, support = 1.73, residual support = 55.3: O QD TYR 100 - QE TYR 100 2.26 +/- 0.00 49.366% * 86.6366% (1.00 10.0 1.67 52.27) = 86.814% kept O QD TYR 107 - QE TYR 107 2.26 +/- 0.00 49.366% * 13.1576% (0.13 10.0 2.08 75.04) = 13.185% kept HD22 ASN 29 - QE TYR 107 29.62 +/- 8.82 0.794% * 0.0382% (0.37 1.0 0.02 0.02) = 0.001% HD22 ASN 29 - QE TYR 100 21.75 +/- 6.05 0.174% * 0.0930% (0.90 1.0 0.02 0.02) = 0.000% QD TYR 100 - QE TYR 107 17.48 +/- 2.35 0.138% * 0.0425% (0.41 1.0 0.02 0.02) = 0.000% QD TYR 107 - QE TYR 100 18.19 +/- 2.89 0.161% * 0.0320% (0.31 1.0 0.02 0.02) = 0.000% Distance limit 2.42 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 = 0.901, support = 2.05, residual support = 73.4: O T QE TYR 107 - QD TYR 107 2.26 +/- 0.00 49.849% * 92.3443% (0.97 10.0 10.00 2.08 75.04) = 92.820% kept O T QE TYR 100 - QD TYR 100 2.26 +/- 0.00 49.849% * 7.1418% (0.07 10.0 10.00 1.67 52.27) = 7.179% kept T QE TYR 100 - QD TYR 107 18.19 +/- 2.89 0.163% * 0.2660% (0.28 1.0 10.00 0.02 0.02) = 0.001% T QE TYR 107 - QD TYR 100 17.48 +/- 2.35 0.139% * 0.2479% (0.26 1.0 10.00 0.02 0.02) = 0.001% Distance limit 2.40 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 = 0.923, support = 2.04, residual support = 73.0: O QD TYR 107 - QE TYR 107 2.26 +/- 0.00 49.366% * 91.1427% (1.00 10.0 2.08 75.04) = 91.265% kept O QD TYR 100 - QE TYR 100 2.26 +/- 0.00 49.366% * 8.7217% (0.11 10.0 1.67 52.27) = 8.733% kept HD22 ASN 29 - QE TYR 107 29.62 +/- 8.82 0.794% * 0.0516% (0.57 1.0 0.02 0.02) = 0.001% QD TYR 107 - QE TYR 100 18.19 +/- 2.89 0.161% * 0.0375% (0.41 1.0 0.02 0.02) = 0.000% HD22 ASN 29 - QE TYR 100 21.75 +/- 6.05 0.174% * 0.0212% (0.23 1.0 0.02 0.02) = 0.000% QD TYR 100 - QE TYR 107 17.48 +/- 2.35 0.138% * 0.0253% (0.28 1.0 0.02 0.02) = 0.000% Distance limit 2.45 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 = 63.5: T HA ALA 24 - QE TYR 5 2.74 +/- 0.53 98.201% * 99.5510% (0.22 10.00 3.30 63.48) = 99.995% kept HA LYS+ 32 - QE TYR 5 13.12 +/- 1.61 1.350% * 0.3247% (0.73 1.00 0.02 0.02) = 0.004% HD3 PRO 17 - QE TYR 5 18.13 +/- 1.29 0.449% * 0.1243% (0.28 1.00 0.02 0.02) = 0.001% Distance limit 3.98 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 = 5.72, residual support = 31.2: T HA ARG+ 74 - QE TYR 5 2.99 +/- 0.46 100.000% *100.0000% (0.45 10.00 5.72 31.21) = 100.000% kept Distance limit 4.12 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 = 3.26, residual support = 119.8: HB2 TYR 5 - QE TYR 5 4.57 +/- 0.02 83.475% * 53.0321% (0.49 3.32 129.64) = 87.466% kept HB2 ASP- 6 - QE TYR 5 8.49 +/- 0.64 13.767% * 45.9664% (0.49 2.88 50.93) = 12.504% kept HG2 GLU- 36 - QE TYR 5 16.85 +/- 1.63 1.834% * 0.6563% (1.00 0.02 0.02) = 0.024% QB ASN 88 - QE TYR 5 20.99 +/- 1.62 0.923% * 0.3453% (0.53 0.02 0.02) = 0.006% Distance limit 4.82 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 = 0.436, support = 4.28, residual support = 53.5: HB3 ASP- 75 - QE TYR 5 3.75 +/- 0.52 72.932% * 33.4349% (0.38 4.68 59.41) = 82.557% kept HB3 ASP- 70 - QE TYR 5 8.28 +/- 1.10 9.312% * 28.7716% (0.80 1.89 2.06) = 9.071% kept HB3 ASP- 6 - QE TYR 5 8.64 +/- 0.52 6.715% * 36.4771% (0.65 2.96 50.93) = 8.293% kept QB MET 102 - QE TYR 5 23.16 +/- 7.24 2.797% * 0.2912% (0.76 0.02 0.02) = 0.028% QB ASN 29 - QE TYR 5 13.00 +/- 1.39 2.518% * 0.2767% (0.73 0.02 0.02) = 0.024% HE3 LYS+ 32 - QE TYR 5 15.59 +/- 1.56 1.264% * 0.2767% (0.73 0.02 0.02) = 0.012% QE LYS+ 99 - QE TYR 5 22.04 +/- 5.97 0.834% * 0.2617% (0.69 0.02 0.02) = 0.007% HB3 HIS 80 - QE TYR 5 14.18 +/- 0.89 1.508% * 0.0848% (0.22 0.02 0.02) = 0.004% QB ASP- 105 - QE TYR 5 27.22 +/- 8.50 1.471% * 0.0588% (0.15 0.02 0.02) = 0.003% HB3 ASP- 93 - QE TYR 5 22.78 +/- 5.21 0.648% * 0.0667% (0.18 0.02 0.02) = 0.001% Distance limit 4.57 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 = 0.271, support = 4.86, residual support = 44.7: T HB2 LEU 68 - QE TYR 5 3.89 +/- 0.92 33.122% * 51.6605% (0.22 10.00 5.56 54.44) = 70.533% kept HG2 GLU- 3 - QE TYR 5 3.16 +/- 0.73 47.423% * 9.6162% (0.38 1.00 2.21 6.86) = 18.798% kept HG LEU 68 - QE TYR 5 5.27 +/- 0.77 11.028% * 19.9093% (0.31 1.00 5.56 54.44) = 9.051% kept HG2 PRO 23 - QE TYR 5 8.83 +/- 0.39 2.146% * 18.0361% (0.97 1.00 1.61 6.60) = 1.596% kept HB2 MET 26 - QE TYR 5 7.63 +/- 0.61 3.542% * 0.0716% (0.31 1.00 0.02 0.02) = 0.010% HG2 GLN 49 - QE TYR 5 13.77 +/- 0.91 0.548% * 0.1858% (0.80 1.00 0.02 0.02) = 0.004% HG3 GLU- 36 - QE TYR 5 17.94 +/- 1.86 0.274% * 0.2081% (0.90 1.00 0.02 0.02) = 0.002% QG GLU- 94 - QE TYR 5 19.94 +/- 5.10 0.395% * 0.0954% (0.41 1.00 0.02 0.02) = 0.002% HG3 GLU- 19 - QE TYR 5 13.30 +/- 1.87 0.724% * 0.0517% (0.22 1.00 0.02 0.02) = 0.002% HG2 MET 46 - QE TYR 5 16.20 +/- 1.77 0.338% * 0.0579% (0.25 1.00 0.02 0.02) = 0.001% QG GLU- 89 - QE TYR 5 19.20 +/- 1.41 0.210% * 0.0716% (0.31 1.00 0.02 0.02) = 0.001% QG GLU- 101 - QE TYR 5 23.41 +/- 5.81 0.250% * 0.0358% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.686, support = 2.13, residual support = 6.86: HG3 GLU- 3 - QE TYR 5 3.13 +/- 0.49 90.545% * 93.4824% (0.69 2.13 6.86) = 99.909% kept HB2 LYS+ 66 - QE TYR 5 10.77 +/- 0.75 2.751% * 1.1788% (0.92 0.02 0.02) = 0.038% HB3 LYS+ 33 - QE TYR 5 14.96 +/- 0.97 0.987% * 1.2770% (1.00 0.02 0.02) = 0.015% HB3 GLN 56 - QE TYR 5 14.77 +/- 1.65 1.094% * 0.7745% (0.61 0.02 0.02) = 0.010% QB GLU- 94 - QE TYR 5 19.58 +/- 4.83 0.779% * 1.0666% (0.84 0.02 0.02) = 0.010% HB3 GLU- 19 - QE TYR 5 13.85 +/- 1.62 1.743% * 0.2527% (0.20 0.02 0.02) = 0.005% QB GLU- 101 - QE TYR 5 23.17 +/- 6.07 0.596% * 0.7230% (0.57 0.02 0.02) = 0.005% HB VAL 39 - QE TYR 5 18.65 +/- 1.46 0.554% * 0.4356% (0.34 0.02 0.02) = 0.003% QB GLU- 89 - QE TYR 5 19.57 +/- 1.45 0.428% * 0.5250% (0.41 0.02 0.02) = 0.003% QB GLU- 98 - QE TYR 5 20.45 +/- 4.16 0.524% * 0.2843% (0.22 0.02 0.02) = 0.002% Distance limit 4.33 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 = 0.834, support = 4.15, residual support = 37.1: HB VAL 73 - QE TYR 5 3.94 +/- 0.96 69.824% * 97.2070% (0.84 4.16 37.10) = 99.886% kept QD LYS+ 66 - QE TYR 5 9.51 +/- 1.56 9.202% * 0.2724% (0.49 0.02 0.02) = 0.037% HG2 LYS+ 34 - QE TYR 5 11.98 +/- 0.91 3.393% * 0.3169% (0.57 0.02 0.02) = 0.016% HB3 LYS+ 58 - QE TYR 5 9.51 +/- 1.45 6.793% * 0.1542% (0.28 0.02 0.02) = 0.015% HD3 LYS+ 34 - QE TYR 5 13.17 +/- 1.19 2.530% * 0.3621% (0.65 0.02 0.02) = 0.013% HD3 LYS+ 33 - QE TYR 5 15.73 +/- 1.80 1.646% * 0.4482% (0.80 0.02 0.02) = 0.011% HB3 GLN 49 - QE TYR 5 13.78 +/- 1.01 2.278% * 0.2509% (0.45 0.02 0.02) = 0.008% HB3 LEU 37 - QE TYR 5 19.04 +/- 1.51 0.858% * 0.4277% (0.76 0.02 0.02) = 0.005% HB2 ARG+ 47 - QE TYR 5 16.16 +/- 1.66 1.546% * 0.2101% (0.38 0.02 0.02) = 0.005% QD LYS+ 92 - QE TYR 5 21.35 +/- 3.95 0.737% * 0.1396% (0.25 0.02 0.02) = 0.002% QD LYS+ 120 - QE TYR 5 59.05 +/-15.29 0.496% * 0.1246% (0.22 0.02 0.02) = 0.001% QD LYS+ 119 - QE TYR 5 55.81 +/-14.85 0.697% * 0.0864% (0.15 0.02 0.02) = 0.001% Distance limit 4.16 A violated in 1 structures by 0.28 A, kept. Peak 103 (1.15, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.486, support = 5.35, residual support = 47.0: T HB3 LEU 68 - QE TYR 5 3.41 +/- 0.62 51.815% * 58.8290% (0.31 10.00 5.61 54.44) = 68.097% kept HG2 ARG+ 74 - QE TYR 5 4.54 +/- 1.32 35.733% * 39.8449% (0.87 1.00 4.82 31.21) = 31.807% kept QG2 THR 2 - QE TYR 5 7.54 +/- 0.40 5.267% * 0.7257% (0.20 1.00 0.38 0.02) = 0.085% QG2 THR 10 - QE TYR 5 13.56 +/- 1.06 0.982% * 0.1539% (0.81 1.00 0.02 0.02) = 0.003% QG LYS+ 118 - QE TYR 5 52.88 +/-15.46 3.192% * 0.0334% (0.18 1.00 0.02 0.02) = 0.002% HB3 LEU 57 - QE TYR 5 14.72 +/- 0.85 0.723% * 0.1233% (0.65 1.00 0.02 0.02) = 0.002% HG3 ARG+ 78 - QE TYR 5 12.32 +/- 0.71 1.129% * 0.0588% (0.31 1.00 0.02 0.45) = 0.001% QG2 THR 111 - QE TYR 5 35.20 +/-11.20 0.256% * 0.1592% (0.84 1.00 0.02 0.02) = 0.001% QG2 THR 14 - QE TYR 5 16.40 +/- 1.57 0.526% * 0.0424% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 42 - QE TYR 5 18.08 +/- 2.03 0.378% * 0.0294% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.626, support = 3.62, residual support = 62.0: T QD1 LEU 7 - QE TYR 5 5.41 +/- 0.32 25.013% * 76.7647% (0.84 10.00 2.34 66.18) = 64.271% kept T QD1 LEU 68 - QE TYR 5 4.36 +/- 0.61 46.507% * 22.9165% (0.25 10.00 5.93 54.44) = 35.674% kept QD1 LEU 50 - QE TYR 5 5.99 +/- 1.01 23.642% * 0.0557% (0.61 1.00 0.02 0.02) = 0.044% QG2 THR 10 - QE TYR 5 13.56 +/- 1.06 1.632% * 0.0744% (0.81 1.00 0.02 0.02) = 0.004% QG2 VAL 38 - QE TYR 5 13.97 +/- 1.37 1.620% * 0.0702% (0.76 1.00 0.02 0.02) = 0.004% QG1 VAL 114 - QE TYR 5 40.97 +/-12.39 0.471% * 0.0901% (0.98 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - QE TYR 5 15.78 +/- 1.52 1.115% * 0.0284% (0.31 1.00 0.02 0.02) = 0.001% Distance limit 4.11 A violated in 0 structures by 0.20 A, kept. Peak 105 (0.67, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.725, support = 0.02, residual support = 0.02: QD1 LEU 31 - QE TYR 5 7.79 +/- 1.72 55.159% * 43.2452% (0.80 0.02 0.02) = 68.152% kept QD1 ILE 48 - QE TYR 5 10.51 +/- 1.53 25.624% * 34.9372% (0.65 0.02 0.02) = 25.578% kept QG2 THR 10 - QE TYR 5 13.56 +/- 1.06 11.516% * 13.4846% (0.25 0.02 0.02) = 4.437% kept QG1 VAL 82 - QE TYR 5 15.62 +/- 1.20 7.701% * 8.3330% (0.15 0.02 0.02) = 1.833% kept Distance limit 3.71 A violated in 19 structures by 3.61 A, eliminated. Peak unassigned. Peak 106 (5.02, 7.27, 132.58 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 8.46, residual support = 140.1: HA PHE 16 - QD PHE 16 3.68 +/- 0.12 88.155% * 99.9046% (0.75 8.46 140.13) = 99.987% kept HA GLU- 8 - QD PHE 16 7.56 +/- 1.03 11.845% * 0.0954% (0.30 0.02 0.02) = 0.013% Distance limit 4.24 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 = 0.628, support = 5.24, residual support = 113.3: HA PRO 17 - QD PHE 16 4.05 +/- 0.60 36.417% * 56.6367% (0.71 5.90 154.32) = 63.830% kept HA ASP- 15 - QD PHE 16 5.05 +/- 0.69 25.397% * 34.8687% (0.55 4.66 51.51) = 27.405% kept HA MET 18 - QD PHE 16 4.11 +/- 0.85 36.628% * 7.7216% (0.24 2.34 7.77) = 8.753% kept HA ARG+ 47 - QD PHE 16 14.17 +/- 1.45 0.875% * 0.2623% (0.97 0.02 0.02) = 0.007% HA LEU 61 - QD PHE 16 18.08 +/- 1.60 0.409% * 0.2554% (0.95 0.02 0.02) = 0.003% HA SER 67 - QD PHE 16 21.05 +/- 1.59 0.274% * 0.2554% (0.95 0.02 0.02) = 0.002% Distance limit 5.38 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 = 0.775, support = 0.02, residual support = 0.02: HA LYS+ 92 - QD PHE 16 16.82 +/- 4.08 14.857% * 14.3770% (0.96 0.02 0.02) = 20.842% kept HA1 GLY 76 - QD PHE 16 14.52 +/- 1.56 19.624% * 10.6507% (0.71 0.02 0.02) = 20.395% kept HA LYS+ 99 - QD PHE 16 19.82 +/- 7.10 13.150% * 14.3770% (0.96 0.02 0.02) = 18.448% kept HB THR 85 - QD PHE 16 17.00 +/- 2.01 13.920% * 10.6507% (0.71 0.02 0.02) = 14.466% kept HA THR 85 - QD PHE 16 17.46 +/- 1.80 12.104% * 6.5759% (0.44 0.02 0.02) = 7.766% kept HB THR 2 - QD PHE 16 25.77 +/- 1.19 3.621% * 14.3770% (0.96 0.02 0.02) = 5.079% kept HA THR 2 - QD PHE 16 23.71 +/- 1.12 4.616% * 11.2092% (0.75 0.02 0.02) = 5.049% kept HA GLU- 3 - QD PHE 16 21.74 +/- 1.06 6.004% * 6.5759% (0.44 0.02 0.02) = 3.852% kept HA GLU- 101 - QD PHE 16 21.16 +/- 7.28 10.826% * 2.9027% (0.19 0.02 0.02) = 3.066% kept HA ALA 116 - QD PHE 16 51.52 +/-11.78 1.279% * 8.3040% (0.55 0.02 0.02) = 1.037% kept Distance limit 4.95 A violated in 18 structures by 6.14 A, eliminated. Peak unassigned. Peak 110 (3.60, 7.27, 132.58 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 7.63, residual support = 154.3: T HD3 PRO 17 - QD PHE 16 3.94 +/- 0.49 96.299% * 99.8018% (0.88 10.00 7.63 154.32) = 99.996% kept HA LYS+ 32 - QD PHE 16 14.06 +/- 2.81 2.711% * 0.1053% (0.93 1.00 0.02 0.02) = 0.003% HA ALA 24 - QD PHE 16 18.88 +/- 1.07 0.990% * 0.0930% (0.82 1.00 0.02 0.02) = 0.001% Distance limit 4.69 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 = 0.639, support = 7.47, residual support = 149.9: T HD2 PRO 17 - QD PHE 16 4.07 +/- 0.54 64.738% * 88.3134% (0.63 10.00 7.63 154.32) = 97.110% kept HA VAL 39 - QD PHE 16 10.20 +/- 4.03 15.271% * 11.0067% (0.82 1.00 1.93 0.32) = 2.855% kept QB SER 95 - QD PHE 16 17.61 +/- 4.58 9.346% * 0.1224% (0.88 1.00 0.02 0.02) = 0.019% HB THR 41 - QD PHE 16 13.59 +/- 2.60 3.222% * 0.1224% (0.88 1.00 0.02 0.02) = 0.007% QB SER 103 - QD PHE 16 21.30 +/- 6.89 3.516% * 0.0773% (0.55 1.00 0.02 0.02) = 0.005% HB3 SER 45 - QD PHE 16 15.45 +/- 1.56 1.456% * 0.0612% (0.44 1.00 0.02 0.02) = 0.002% HA LEU 68 - QD PHE 16 18.31 +/- 1.19 0.798% * 0.0612% (0.44 1.00 0.02 0.02) = 0.001% HB3 SER 67 - QD PHE 16 22.78 +/- 1.75 0.476% * 0.0773% (0.55 1.00 0.02 0.02) = 0.001% HA1 GLY 108 - QD PHE 16 33.23 +/- 9.25 0.403% * 0.0883% (0.63 1.00 0.02 0.02) = 0.001% HA1 GLY 64 - QD PHE 16 20.64 +/- 1.32 0.597% * 0.0512% (0.37 1.00 0.02 0.02) = 0.001% QB SER 113 - QD PHE 16 39.58 +/- 9.29 0.178% * 0.0185% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.02 A, kept. Peak 112 (3.16, 7.27, 132.58 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 6.55, residual support = 140.1: O T HB2 PHE 16 - QD PHE 16 2.53 +/- 0.10 99.474% * 99.9001% (0.44 10.0 10.00 6.55 140.13) = 99.999% kept HB2 TYR 22 - QD PHE 16 14.81 +/- 0.89 0.526% * 0.0999% (0.44 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.75 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 = 7.13, residual support = 140.1: O T HB3 PHE 16 - QD PHE 16 2.34 +/- 0.12 97.585% * 98.2349% (0.33 10.0 10.00 7.13 140.13) = 99.994% kept HB2 PHE 51 - QD PHE 16 12.71 +/- 1.75 0.719% * 0.2779% (0.95 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 55 - QD PHE 16 16.26 +/- 2.93 0.473% * 0.1978% (0.67 1.0 1.00 0.02 0.02) = 0.001% HE2 LYS+ 33 - QD PHE 16 18.35 +/- 2.31 0.233% * 0.2854% (0.97 1.0 1.00 0.02 0.02) = 0.001% HE3 LYS+ 58 - QD PHE 16 19.26 +/- 1.77 0.204% * 0.2854% (0.97 1.0 1.00 0.02 0.02) = 0.001% HG2 MET 26 - QD PHE 16 17.94 +/- 0.98 0.235% * 0.2306% (0.78 1.0 1.00 0.02 0.02) = 0.001% HB3 TYR 107 - QD PHE 16 31.05 +/- 8.64 0.111% * 0.2724% (0.93 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 30 - QD PHE 16 19.15 +/- 0.81 0.185% * 0.0718% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 63 - QD PHE 16 21.25 +/- 1.36 0.140% * 0.0718% (0.24 1.0 1.00 0.02 0.02) = 0.000% HB2 ASP- 70 - QD PHE 16 22.96 +/- 1.38 0.114% * 0.0718% (0.24 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.784, support = 3.07, residual support = 7.75: QG MET 18 - QD PHE 16 3.59 +/- 1.34 66.980% * 96.4093% (0.78 3.08 7.77) = 99.708% kept HB3 ASP- 93 - QD PHE 16 17.51 +/- 4.83 15.370% * 0.7212% (0.90 0.02 0.02) = 0.171% kept HB3 HIS 80 - QD PHE 16 9.69 +/- 1.86 5.136% * 0.6777% (0.85 0.02 0.02) = 0.054% QE LYS+ 99 - QD PHE 16 17.87 +/- 7.28 8.615% * 0.2932% (0.37 0.02 0.02) = 0.039% HB3 TYR 5 - QD PHE 16 15.52 +/- 1.06 0.992% * 0.7743% (0.97 0.02 0.02) = 0.012% HB3 ASP- 6 - QD PHE 16 13.17 +/- 1.13 1.647% * 0.3212% (0.40 0.02 0.02) = 0.008% HB3 ASP- 75 - QD PHE 16 17.73 +/- 1.32 0.665% * 0.5366% (0.67 0.02 0.02) = 0.006% QB ASN 29 - QD PHE 16 18.23 +/- 1.43 0.596% * 0.2665% (0.33 0.02 0.02) = 0.002% Distance limit 4.80 A violated in 0 structures by 0.01 A, kept. Peak 115 (2.48, 7.27, 132.58 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 4.57, residual support = 51.5: T QB ASP- 15 - QD PHE 16 3.54 +/- 0.68 95.447% * 99.2584% (0.88 10.00 4.58 51.51) = 99.985% kept T HB3 ASP- 90 - QD PHE 16 15.63 +/- 3.16 2.211% * 0.5823% (0.52 10.00 0.02 0.02) = 0.014% HB3 ASP- 54 - QD PHE 16 19.70 +/- 2.22 0.919% * 0.0760% (0.67 1.00 0.02 0.02) = 0.001% HB3 ASP- 63 - QD PHE 16 21.11 +/- 1.40 0.666% * 0.0455% (0.40 1.00 0.02 0.02) = 0.000% HB3 ASP- 30 - QD PHE 16 19.97 +/- 1.18 0.758% * 0.0378% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.01 A, kept. Peak 116 (2.03, 7.27, 132.58 ppm): 12 chemical-shift based assignments, quality = 0.949, support = 1.57, residual support = 7.62: QB MET 18 - QD PHE 16 4.02 +/- 0.87 52.672% * 85.3935% (0.96 1.00 1.60 7.77) = 98.076% kept HB ILE 9 - QD PHE 16 7.12 +/- 1.59 14.335% * 3.3487% (0.19 1.00 0.31 0.02) = 1.047% kept HB VAL 97 - QD PHE 16 19.34 +/- 6.46 12.497% * 1.0855% (0.98 1.00 0.02 0.02) = 0.296% kept T HG3 MET 46 - QD PHE 16 11.89 +/- 1.67 2.662% * 4.0830% (0.37 10.00 0.02 0.02) = 0.237% kept QB LYS+ 99 - QD PHE 16 17.89 +/- 6.91 5.429% * 0.9757% (0.88 1.00 0.02 0.02) = 0.115% kept HB ILE 79 - QD PHE 16 9.84 +/- 1.19 4.375% * 0.9757% (0.88 1.00 0.02 0.02) = 0.093% QG MET 96 - QD PHE 16 18.91 +/- 5.49 3.142% * 1.0664% (0.96 1.00 0.02 0.02) = 0.073% HG3 GLN 49 - QD PHE 16 13.28 +/- 1.53 1.788% * 0.9437% (0.85 1.00 0.02 0.02) = 0.037% HG3 GLU- 60 - QD PHE 16 16.31 +/- 2.29 0.975% * 0.6159% (0.55 1.00 0.02 0.02) = 0.013% HB3 LYS+ 34 - QD PHE 16 15.21 +/- 1.73 1.102% * 0.3358% (0.30 1.00 0.02 0.02) = 0.008% HB2 GLN 56 - QD PHE 16 17.12 +/- 2.14 0.963% * 0.1472% (0.13 1.00 0.02 0.02) = 0.003% HB VAL 114 - QD PHE 16 46.86 +/-10.72 0.061% * 1.0291% (0.93 1.00 0.02 0.02) = 0.001% Distance limit 4.76 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 = 0.837, support = 0.893, residual support = 1.65: QG2 THR 10 - QD PHE 16 7.34 +/- 1.70 28.085% * 83.4618% (0.85 0.98 1.83) = 89.697% kept QG2 VAL 38 - QD PHE 16 8.80 +/- 3.22 18.423% * 9.6595% (0.59 0.16 0.02) = 6.810% kept QG1 VAL 39 - QD PHE 16 7.66 +/- 3.26 28.132% * 1.8007% (0.90 0.02 0.32) = 1.938% kept QG1 VAL 97 - QD PHE 16 16.03 +/- 5.68 15.173% * 1.8007% (0.90 0.02 0.02) = 1.045% kept QG1 VAL 73 - QD PHE 16 13.43 +/- 1.47 4.910% * 1.8007% (0.90 0.02 0.02) = 0.338% kept QD1 LEU 37 - QD PHE 16 13.18 +/- 1.66 4.753% * 0.8746% (0.44 0.02 0.02) = 0.159% kept QG1 VAL 114 - QD PHE 16 38.83 +/- 9.05 0.523% * 0.6021% (0.30 0.02 0.02) = 0.012% Distance limit 5.20 A violated in 5 structures by 0.72 A, kept. Peak 118 (1.15, 7.27, 132.58 ppm): 9 chemical-shift based assignments, quality = 0.521, support = 3.12, residual support = 16.7: QG2 THR 14 - QD PHE 16 3.68 +/- 0.98 62.184% * 65.6350% (0.48 3.46 18.99) = 86.426% kept QG2 THR 10 - QD PHE 16 7.34 +/- 1.70 19.999% * 31.7088% (0.81 0.98 1.83) = 13.428% kept HG3 ARG+ 78 - QD PHE 16 8.83 +/- 1.91 9.440% * 0.4734% (0.59 0.02 0.02) = 0.095% HB3 LYS+ 20 - QD PHE 16 9.79 +/- 1.08 5.151% * 0.2409% (0.30 0.02 0.02) = 0.026% HB3 LEU 68 - QD PHE 16 18.04 +/- 0.96 0.689% * 0.4734% (0.59 0.02 0.02) = 0.007% HB3 LEU 57 - QD PHE 16 15.50 +/- 1.93 1.225% * 0.2662% (0.33 0.02 0.02) = 0.007% HG2 ARG+ 74 - QD PHE 16 18.96 +/- 1.33 0.600% * 0.4419% (0.55 0.02 0.02) = 0.006% QG2 THR 2 - QD PHE 16 20.14 +/- 1.04 0.485% * 0.3499% (0.44 0.02 0.02) = 0.004% QG2 THR 111 - QD PHE 16 33.07 +/- 8.25 0.227% * 0.4106% (0.52 0.02 0.02) = 0.002% Distance limit 5.04 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 = 0.702, support = 0.136, residual support = 0.157: T HA VAL 39 - QE PHE 16 8.85 +/- 4.17 31.077% * 30.8545% (0.87 10.00 0.08 0.32) = 46.054% kept T HA VAL 38 - QE PHE 16 10.40 +/- 3.58 18.525% * 49.0731% (0.49 10.00 0.22 0.02) = 43.662% kept T HB3 SER 45 - QE PHE 16 14.98 +/- 2.17 11.383% * 8.9395% (0.99 10.00 0.02 0.02) = 4.887% kept T HB THR 41 - QE PHE 16 12.41 +/- 2.63 12.911% * 7.2221% (0.80 10.00 0.02 0.02) = 4.478% kept QB SER 95 - QE PHE 16 17.41 +/- 5.52 12.195% * 0.7222% (0.80 1.00 0.02 0.02) = 0.423% kept HA LEU 68 - QE PHE 16 18.54 +/- 1.60 4.564% * 0.8940% (0.99 1.00 0.02 0.02) = 0.196% kept HA LYS+ 33 - QE PHE 16 15.16 +/- 2.55 5.527% * 0.5106% (0.57 1.00 0.02 0.02) = 0.136% kept HB3 SER 67 - QE PHE 16 22.85 +/- 2.17 2.132% * 0.8999% (1.00 1.00 0.02 0.02) = 0.092% HA1 GLY 108 - QE PHE 16 33.06 +/- 8.85 1.688% * 0.8841% (0.98 1.00 0.02 0.02) = 0.072% Distance limit 5.27 A violated in 12 structures by 2.01 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 120 (2.58, 7.35, 131.43 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 0.747, residual support = 7.73: QG MET 18 - QE PHE 16 3.06 +/- 1.82 77.463% * 93.2675% (1.00 0.75 7.77) = 99.561% kept HB3 ASP- 93 - QE PHE 16 17.32 +/- 5.76 17.801% * 1.5119% (0.61 0.02 0.02) = 0.371% kept HB3 HIS 80 - QE PHE 16 10.80 +/- 1.99 1.875% * 1.3114% (0.53 0.02 0.02) = 0.034% HB3 TYR 5 - QE PHE 16 15.72 +/- 1.64 0.629% * 1.9050% (0.76 0.02 0.02) = 0.017% HB3 ASP- 44 - QE PHE 16 16.52 +/- 2.24 0.637% * 0.7694% (0.31 0.02 0.02) = 0.007% HB3 ASP- 6 - QE PHE 16 13.40 +/- 1.76 1.192% * 0.3846% (0.15 0.02 0.02) = 0.006% HB3 ASP- 75 - QE PHE 16 18.26 +/- 1.79 0.403% * 0.8503% (0.34 0.02 0.02) = 0.005% Distance limit 4.72 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 = 7.1, residual support = 178.1: T HA TYR 22 - QD TYR 22 2.23 +/- 0.29 100.000% *100.0000% (0.28 10.00 7.10 178.10) = 100.000% kept Distance limit 3.47 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 = 6.33, residual support = 110.6: T HD2 PRO 23 - QD TYR 22 3.39 +/- 0.18 92.175% * 99.0508% (0.34 10.00 6.34 110.62) = 99.983% kept HA1 GLY 25 - QD TYR 22 9.45 +/- 0.48 4.390% * 0.1644% (0.57 1.00 0.02 0.02) = 0.008% HA1 GLY 40 - QD TYR 22 13.59 +/- 1.21 1.566% * 0.2425% (0.84 1.00 0.02 0.02) = 0.004% HB2 SER 45 - QD TYR 22 14.52 +/- 1.05 1.262% * 0.2519% (0.87 1.00 0.02 0.02) = 0.003% HB THR 106 - QD TYR 22 28.14 +/- 9.05 0.606% * 0.2904% (1.00 1.00 0.02 0.02) = 0.002% Distance limit 4.00 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 = 0.897, support = 0.02, residual support = 0.02: HA LEU 28 - QD TYR 22 7.22 +/- 0.99 58.205% * 28.8647% (0.90 0.02 0.02) = 59.439% kept HA GLU- 36 - QD TYR 22 9.39 +/- 1.16 30.026% * 29.7107% (0.92 0.02 0.02) = 31.562% kept QA GLY 87 - QD TYR 22 16.19 +/- 1.72 6.429% * 30.4459% (0.95 0.02 0.02) = 6.925% kept QA GLY 86 - QD TYR 22 16.25 +/- 0.96 5.340% * 10.9786% (0.34 0.02 0.02) = 2.074% kept Distance limit 4.10 A violated in 20 structures by 2.74 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 = 178.1: O T HB2 TYR 22 - QD TYR 22 2.67 +/- 0.10 99.866% * 99.9781% (0.80 10.0 10.00 6.31 178.10) = 100.000% kept QB TRP 117 - QD TYR 22 48.36 +/-12.38 0.134% * 0.0219% (0.18 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.65 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 = 6.34, residual support = 178.1: HA TYR 22 - QE TYR 22 4.47 +/- 0.15 100.000% *100.0000% (0.28 6.34 178.10) = 100.000% kept Distance limit 4.88 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 = 0.849, support = 0.02, residual support = 0.02: HA GLN 49 - QE TYR 22 9.33 +/- 1.69 65.391% * 73.4973% (0.95 0.02 0.02) = 83.974% kept HA ASN 12 - QE TYR 22 12.03 +/- 1.26 34.609% * 26.5027% (0.34 0.02 0.02) = 16.026% kept Distance limit 4.95 A violated in 19 structures by 3.94 A, eliminated. Peak unassigned. Peak 127 (4.52, 6.50, 117.69 ppm): 11 chemical-shift based assignments, quality = 0.878, support = 5.2, residual support = 57.0: HA LYS+ 20 - QE TYR 22 4.71 +/- 0.30 49.487% * 56.5619% (0.87 5.49 50.00) = 86.917% kept HA PRO 23 - QE TYR 22 8.19 +/- 0.07 9.720% * 40.6755% (1.00 3.43 110.62) = 12.277% kept HB THR 10 - QE TYR 22 7.57 +/- 0.87 13.549% * 1.6036% (0.18 0.77 0.02) = 0.675% kept HA THR 41 - QE TYR 22 10.78 +/- 1.88 5.563% * 0.2356% (0.99 0.02 0.02) = 0.041% HB THR 11 - QE TYR 22 9.76 +/- 1.30 6.920% * 0.1633% (0.69 0.02 0.02) = 0.035% HA SER 45 - QE TYR 22 12.40 +/- 1.33 3.059% * 0.1985% (0.84 0.02 0.02) = 0.019% HA PHE 91 - QE TYR 22 16.59 +/- 2.81 1.694% * 0.1903% (0.80 0.02 0.02) = 0.010% HA THR 14 - QE TYR 22 12.20 +/- 1.68 4.583% * 0.0593% (0.25 0.02 0.02) = 0.008% HA ASP- 93 - QE TYR 22 16.54 +/- 3.35 2.090% * 0.1251% (0.53 0.02 0.02) = 0.008% HA MET 96 - QE TYR 22 18.08 +/- 4.70 1.897% * 0.0977% (0.41 0.02 0.02) = 0.006% HA TYR 100 - QE TYR 22 19.34 +/- 5.55 1.438% * 0.0892% (0.38 0.02 0.02) = 0.004% Distance limit 5.06 A violated in 0 structures by 0.01 A, kept. Peak 128 (4.10, 6.50, 117.69 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 6.18, residual support = 58.8: HA LYS+ 34 - QE TYR 22 5.13 +/- 0.87 80.009% * 97.9119% (0.45 6.18 58.85) = 99.910% kept HA1 GLY 25 - QE TYR 22 11.39 +/- 0.61 9.367% * 0.3717% (0.53 0.02 0.02) = 0.044% HA THR 106 - QE TYR 22 27.54 +/- 8.27 2.662% * 0.7002% (0.99 0.02 0.02) = 0.024% HB2 SER 45 - QE TYR 22 12.82 +/- 1.25 6.461% * 0.1762% (0.25 0.02 0.02) = 0.015% HA LYS+ 120 - QE TYR 22 60.59 +/-14.31 0.716% * 0.7002% (0.99 0.02 0.02) = 0.006% HA LYS+ 119 - QE TYR 22 58.09 +/-13.74 0.785% * 0.1398% (0.20 0.02 0.02) = 0.001% Distance limit 5.19 A violated in 1 structures by 0.30 A, kept. Peak 129 (3.19, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.32, residual support = 178.1: HB2 TYR 22 - QE TYR 22 4.56 +/- 0.02 99.402% * 99.9178% (0.80 5.32 178.10) = 100.000% kept QB TRP 117 - QE TYR 22 47.83 +/-11.91 0.598% * 0.0822% (0.18 0.02 0.02) = 0.000% Distance limit 5.18 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 = 0.8, support = 6.31, residual support = 178.0: O T HB3 TYR 22 - QD TYR 22 2.38 +/- 0.13 96.031% * 97.0157% (0.80 10.0 10.00 6.31 178.10) = 99.942% kept HG2 GLU- 19 - QD TYR 22 9.06 +/- 0.74 1.872% * 2.8228% (0.99 1.0 1.00 0.47 0.02) = 0.057% HB2 GLN 49 - QD TYR 22 10.01 +/- 1.09 1.596% * 0.0735% (0.61 1.0 1.00 0.02 0.02) = 0.001% HB VAL 84 - QD TYR 22 14.35 +/- 1.54 0.501% * 0.0880% (0.73 1.0 1.00 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.807, support = 1.34, residual support = 22.5: HB ILE 79 - QD TYR 22 4.12 +/- 0.83 29.129% * 27.5260% (0.90 1.35 1.11) = 44.386% kept HB3 LYS+ 34 - QD TYR 22 4.33 +/- 1.04 27.330% * 23.6443% (0.84 1.25 58.85) = 35.772% kept HB ILE 9 - QD TYR 22 7.21 +/- 1.20 7.950% * 27.2987% (0.69 1.75 8.27) = 12.014% kept HB2 GLU- 19 - QD TYR 22 7.86 +/- 1.04 5.511% * 13.7347% (0.41 1.47 0.02) = 4.190% kept HB3 MET 26 - QD TYR 22 5.42 +/- 1.18 15.857% * 3.7334% (0.31 0.53 0.02) = 3.277% kept HG3 GLN 49 - QD TYR 22 10.93 +/- 1.36 1.504% * 1.3041% (0.34 0.17 0.02) = 0.109% kept QB MET 18 - QD TYR 22 7.49 +/- 0.56 5.186% * 0.3466% (0.76 0.02 0.02) = 0.099% HG3 MET 46 - QD TYR 22 10.24 +/- 1.81 2.154% * 0.4067% (0.90 0.02 0.02) = 0.048% QB LYS+ 99 - QD TYR 22 17.48 +/- 5.41 1.816% * 0.4067% (0.90 0.02 0.02) = 0.041% HG3 GLU- 60 - QD TYR 22 12.11 +/- 1.84 1.200% * 0.4495% (0.99 0.02 0.02) = 0.030% QG MET 102 - QD TYR 22 19.88 +/- 6.61 1.003% * 0.2568% (0.57 0.02 0.02) = 0.014% QG MET 96 - QD TYR 22 17.23 +/- 4.65 0.815% * 0.2386% (0.53 0.02 0.02) = 0.011% HB VAL 97 - QD TYR 22 18.77 +/- 4.77 0.460% * 0.2751% (0.61 0.02 0.02) = 0.007% HB VAL 114 - QD TYR 22 46.50 +/-12.79 0.086% * 0.3788% (0.84 0.02 0.02) = 0.002% Distance limit 4.38 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 = 0.786, support = 1.4, residual support = 4.74: T HB2 LEU 50 - QD TYR 22 7.43 +/- 2.55 20.181% * 64.0704% (0.92 10.00 0.80 0.64) = 67.977% kept HG LEU 35 - QD TYR 22 5.46 +/- 2.02 26.345% * 11.0203% (0.41 1.00 3.09 16.75) = 15.263% kept HB2 LEU 35 - QD TYR 22 6.21 +/- 1.80 17.701% * 11.1556% (0.41 1.00 3.13 16.75) = 10.381% kept HG2 LYS+ 32 - QD TYR 22 7.66 +/- 1.38 8.388% * 9.1217% (0.84 1.00 1.26 0.14) = 4.022% kept QB LYS+ 32 - QD TYR 22 7.19 +/- 1.58 10.525% * 4.1545% (0.84 1.00 0.57 0.14) = 2.299% kept HB2 LYS+ 58 - QD TYR 22 11.26 +/- 2.45 3.388% * 0.0777% (0.45 1.00 0.02 0.02) = 0.014% HG3 PRO 17 - QD TYR 22 12.07 +/- 1.17 1.656% * 0.1388% (0.80 1.00 0.02 0.02) = 0.012% HB VAL 82 - QD TYR 22 12.87 +/- 1.22 1.444% * 0.1448% (0.84 1.00 0.02 0.02) = 0.011% HB3 MET 46 - QD TYR 22 9.95 +/- 1.42 3.908% * 0.0432% (0.25 1.00 0.02 0.02) = 0.009% QB GLU- 60 - QD TYR 22 9.92 +/- 1.54 4.127% * 0.0386% (0.22 1.00 0.02 0.02) = 0.008% HB2 LYS+ 69 - QD TYR 22 10.63 +/- 0.71 2.337% * 0.0343% (0.20 1.00 0.02 0.02) = 0.004% Distance limit 3.99 A violated in 0 structures by 0.22 A, kept. Peak 133 (1.67, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.334, support = 4.78, residual support = 63.9: T HB2 LEU 7 - QD TYR 22 3.04 +/- 0.44 68.090% * 72.8998% (0.31 10.00 4.80 63.88) = 85.992% kept HG LEU 7 - QD TYR 22 4.18 +/- 0.57 30.156% * 26.8042% (0.49 1.00 4.66 63.88) = 14.003% kept QD LYS+ 99 - QD TYR 22 17.43 +/- 5.64 1.407% * 0.1622% (0.69 1.00 0.02 0.02) = 0.004% QB LYS+ 118 - QD TYR 22 49.86 +/-13.14 0.346% * 0.1337% (0.57 1.00 0.02 0.02) = 0.001% Distance limit 3.98 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 = 0.819, support = 3.63, residual support = 51.9: HB2 LYS+ 20 - QD TYR 22 4.09 +/- 0.55 31.291% * 40.7667% (1.00 3.59 50.00) = 54.329% kept HB3 LEU 7 - QD TYR 22 4.52 +/- 0.43 21.915% * 32.7757% (0.65 4.45 63.88) = 30.592% kept HG2 LYS+ 20 - QD TYR 22 4.96 +/- 0.81 20.285% * 9.5238% (0.34 2.45 50.00) = 8.228% kept HB3 LEU 35 - QD TYR 22 6.69 +/- 1.54 10.370% * 15.0958% (0.76 1.73 16.75) = 6.667% kept QG2 THR 10 - QD TYR 22 8.40 +/- 0.65 3.492% * 0.7548% (0.29 0.23 0.02) = 0.112% kept HB3 LEU 28 - QD TYR 22 9.46 +/- 1.05 2.462% * 0.2273% (1.00 0.02 0.02) = 0.024% HB3 LYS+ 58 - QD TYR 22 10.51 +/- 1.97 2.262% * 0.1422% (0.62 0.02 0.02) = 0.014% HG3 ARG+ 47 - QD TYR 22 11.77 +/- 1.31 1.403% * 0.1976% (0.87 0.02 0.02) = 0.012% HG3 LYS+ 58 - QD TYR 22 11.07 +/- 2.06 2.285% * 0.0937% (0.41 0.02 0.02) = 0.009% HG LEU 28 - QD TYR 22 8.46 +/- 1.35 3.678% * 0.0507% (0.22 0.02 0.02) = 0.008% QG LYS+ 109 - QD TYR 22 30.66 +/-10.15 0.494% * 0.1976% (0.87 0.02 0.02) = 0.004% QG LYS+ 120 - QD TYR 22 56.06 +/-13.14 0.064% * 0.1741% (0.76 0.02 0.02) = 0.000% Distance limit 4.12 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 = 0.773, support = 4.04, residual support = 48.9: HB3 LYS+ 20 - QD TYR 22 4.11 +/- 0.73 42.578% * 65.9887% (0.87 4.17 50.00) = 81.594% kept HG3 LYS+ 20 - QD TYR 22 5.13 +/- 1.30 28.108% * 19.7910% (0.28 3.90 50.00) = 16.155% kept HB3 LEU 68 - QD TYR 22 6.34 +/- 0.70 9.607% * 3.2606% (1.00 0.18 4.02) = 0.910% kept HG3 ARG+ 78 - QD TYR 22 8.68 +/- 0.79 4.265% * 5.5327% (1.00 0.30 0.02) = 0.685% kept QG2 THR 10 - QD TYR 22 8.40 +/- 0.65 4.959% * 3.6030% (0.86 0.23 0.02) = 0.519% kept QG2 THR 2 - QD TYR 22 10.48 +/- 0.76 2.280% * 1.3944% (0.97 0.08 0.02) = 0.092% QG2 THR 14 - QD TYR 22 10.57 +/- 1.72 3.365% * 0.3575% (0.98 0.02 0.02) = 0.035% QG2 THR 11 - QD TYR 22 8.64 +/- 1.23 4.838% * 0.0722% (0.20 0.02 0.02) = 0.010% Distance limit 4.74 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 = 0.933, support = 8.58, residual support = 57.0: T QD1 LEU 7 - QD TYR 22 1.89 +/- 0.32 59.138% * 59.9234% (0.99 10.00 9.38 63.88) = 88.429% kept T QD1 LEU 68 - QD TYR 22 3.67 +/- 1.37 14.011% * 29.4283% (0.49 10.00 2.64 4.02) = 10.289% kept T QD1 ILE 9 - QD TYR 22 5.54 +/- 1.37 3.693% * 7.9488% (0.25 10.00 1.05 8.27) = 0.733% kept QD1 LEU 50 - QD TYR 22 7.17 +/- 1.86 10.855% * 1.8962% (0.87 1.00 0.72 0.64) = 0.514% kept QG2 ILE 9 - QD TYR 22 6.15 +/- 1.73 7.858% * 0.1213% (0.18 1.00 0.23 8.27) = 0.024% QG2 THR 10 - QD TYR 22 8.40 +/- 0.65 0.701% * 0.5487% (0.79 1.00 0.23 0.02) = 0.010% QG2 VAL 38 - QD TYR 22 7.10 +/- 1.67 1.801% * 0.0294% (0.49 1.00 0.02 0.02) = 0.001% QD2 LEU 37 - QD TYR 22 8.80 +/- 1.40 1.109% * 0.0342% (0.57 1.00 0.02 0.02) = 0.001% QG2 VAL 39 - QD TYR 22 10.05 +/- 1.54 0.450% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 84 - QD TYR 22 12.36 +/- 1.08 0.321% * 0.0120% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 22 38.54 +/-10.44 0.061% * 0.0484% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.259, support = 1.79, residual support = 5.17: T QD2 LEU 31 - QD TYR 22 3.07 +/- 1.27 92.282% * 82.4903% (0.25 10.00 1.82 5.27) = 98.256% kept T HB3 ARG+ 74 - QD TYR 22 9.51 +/- 1.01 7.718% * 17.5097% (0.80 10.00 0.12 0.02) = 1.744% kept Distance limit 3.98 A violated in 1 structures by 0.24 A, kept. Peak 138 (2.27, 6.50, 117.69 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 4.87, residual support = 167.9: HB3 TYR 22 - QE TYR 22 4.49 +/- 0.03 73.336% * 73.3745% (0.97 5.06 178.10) = 94.295% kept HG2 GLU- 19 - QE TYR 22 8.37 +/- 0.79 12.333% * 26.0972% (0.97 1.80 0.02) = 5.640% kept HB2 GLN 49 - QE TYR 22 9.38 +/- 1.42 10.435% * 0.2509% (0.84 0.02 0.02) = 0.046% HB VAL 84 - QE TYR 22 13.06 +/- 1.77 3.896% * 0.2773% (0.92 0.02 0.02) = 0.019% Distance limit 4.81 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 = 0.827, support = 7.11, residual support = 52.0: T HB3 LYS+ 34 - QE TYR 22 3.78 +/- 1.35 30.048% * 77.2965% (0.84 10.00 7.81 58.85) = 87.617% kept HB ILE 79 - QE TYR 22 3.77 +/- 0.89 28.369% * 6.0965% (0.90 1.00 1.47 1.11) = 6.524% kept HB ILE 9 - QE TYR 22 5.51 +/- 1.31 13.522% * 9.3356% (0.69 1.00 2.94 8.27) = 4.762% kept HB2 GLU- 19 - QE TYR 22 7.69 +/- 0.92 4.390% * 5.9977% (0.41 1.00 3.15 0.02) = 0.993% kept HB3 MET 26 - QE TYR 22 7.04 +/- 1.32 4.685% * 0.2409% (0.31 1.00 0.17 0.02) = 0.043% QB MET 18 - QE TYR 22 5.93 +/- 0.81 9.206% * 0.0707% (0.76 1.00 0.02 0.02) = 0.025% T QG MET 96 - QE TYR 22 16.57 +/- 4.70 0.673% * 0.4869% (0.53 10.00 0.02 0.02) = 0.012% HG3 MET 46 - QE TYR 22 8.58 +/- 1.93 3.806% * 0.0830% (0.90 1.00 0.02 0.02) = 0.012% QB LYS+ 99 - QE TYR 22 16.52 +/- 5.56 1.269% * 0.0830% (0.90 1.00 0.02 0.02) = 0.004% HG3 GLU- 60 - QE TYR 22 11.76 +/- 1.99 0.993% * 0.0917% (0.99 1.00 0.02 0.02) = 0.003% HG3 GLN 49 - QE TYR 22 10.36 +/- 1.62 1.843% * 0.0316% (0.34 1.00 0.02 0.02) = 0.002% QG MET 102 - QE TYR 22 19.10 +/- 6.51 0.732% * 0.0524% (0.57 1.00 0.02 0.02) = 0.001% HB VAL 97 - QE TYR 22 17.79 +/- 4.92 0.394% * 0.0561% (0.61 1.00 0.02 0.02) = 0.001% HB VAL 114 - QE TYR 22 45.88 +/-12.24 0.070% * 0.0773% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.368, support = 5.85, residual support = 24.1: HG LEU 35 - QE TYR 22 3.95 +/- 1.99 35.303% * 35.3902% (0.38 5.94 16.75) = 42.429% kept HB2 LEU 35 - QE TYR 22 4.47 +/- 1.95 27.322% * 38.2091% (0.38 6.42 16.75) = 35.452% kept HD2 LYS+ 20 - QE TYR 22 4.23 +/- 0.75 25.141% * 25.8338% (0.34 4.77 50.00) = 22.056% kept HB3 MET 46 - QE TYR 22 8.28 +/- 1.53 7.661% * 0.1797% (0.57 0.02 0.02) = 0.047% QB GLU- 3 - QE TYR 22 11.86 +/- 0.43 1.054% * 0.2053% (0.65 0.02 0.02) = 0.007% HB2 LEU 61 - QE TYR 22 10.99 +/- 2.17 2.546% * 0.0628% (0.20 0.02 0.02) = 0.005% HB3 LYS+ 66 - QE TYR 22 13.16 +/- 1.85 0.973% * 0.1191% (0.38 0.02 0.02) = 0.004% Distance limit 4.33 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 = 0.924, support = 5.62, residual support = 58.5: HG2 LYS+ 34 - QE TYR 22 3.50 +/- 0.80 30.704% * 36.9731% (0.99 6.05 58.85) = 50.326% kept HD3 LYS+ 34 - QE TYR 22 4.19 +/- 1.53 24.264% * 35.3588% (0.97 5.94 58.85) = 38.034% kept HB2 LEU 7 - QE TYR 22 3.90 +/- 0.60 24.115% * 7.3863% (0.49 2.46 63.88) = 7.896% kept HG LEU 7 - QE TYR 22 5.89 +/- 0.61 7.030% * 7.2288% (0.31 3.80 63.88) = 2.253% kept HD3 LYS+ 33 - QE TYR 22 9.04 +/- 1.48 2.646% * 12.4206% (0.87 2.32 0.45) = 1.457% kept HB VAL 73 - QE TYR 22 7.96 +/- 0.97 3.908% * 0.1030% (0.84 0.02 0.02) = 0.018% HB2 ARG+ 47 - QE TYR 22 10.44 +/- 1.75 1.457% * 0.1209% (0.98 0.02 0.02) = 0.008% QD LYS+ 92 - QE TYR 22 16.03 +/- 2.97 0.562% * 0.1106% (0.90 0.02 0.02) = 0.003% HB3 LEU 37 - QE TYR 22 8.94 +/- 1.45 2.385% * 0.0190% (0.15 0.02 0.02) = 0.002% HB3 LYS+ 58 - QE TYR 22 11.38 +/- 1.96 1.718% * 0.0253% (0.21 0.02 0.02) = 0.002% QD LYS+ 99 - QE TYR 22 16.49 +/- 5.65 0.964% * 0.0216% (0.18 0.02 0.02) = 0.001% QB LYS+ 118 - QE TYR 22 49.34 +/-12.64 0.154% * 0.0307% (0.25 0.02 0.02) = 0.000% QD LYS+ 119 - QE TYR 22 53.09 +/-11.90 0.050% * 0.0942% (0.76 0.02 0.02) = 0.000% QD LYS+ 120 - QE TYR 22 56.33 +/-12.49 0.042% * 0.1070% (0.87 0.02 0.02) = 0.000% Distance limit 4.09 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 = 0.695, support = 5.27, residual support = 48.9: HB2 LYS+ 20 - QE TYR 22 2.78 +/- 0.67 52.276% * 48.7143% (0.69 5.89 50.00) = 77.590% kept HB3 LEU 7 - QE TYR 22 5.30 +/- 0.72 13.628% * 33.0141% (0.99 2.76 63.88) = 13.708% kept HB3 LEU 35 - QE TYR 22 4.95 +/- 1.70 18.526% * 14.5610% (0.31 3.92 16.75) = 8.219% kept QG2 THR 10 - QE TYR 22 7.02 +/- 0.60 5.324% * 2.6351% (0.26 0.83 0.02) = 0.427% kept HG LEU 28 - QE TYR 22 8.73 +/- 1.51 3.545% * 0.1559% (0.65 0.02 0.02) = 0.017% HG3 ARG+ 47 - QE TYR 22 10.72 +/- 1.57 1.848% * 0.2325% (0.97 0.02 0.02) = 0.013% HB3 LYS+ 58 - QE TYR 22 11.38 +/- 1.96 2.224% * 0.1671% (0.69 0.02 0.02) = 0.011% HB3 LEU 28 - QE TYR 22 9.92 +/- 1.28 2.194% * 0.1655% (0.69 0.02 0.02) = 0.011% QG LYS+ 109 - QE TYR 22 30.02 +/- 9.81 0.351% * 0.2325% (0.97 0.02 0.02) = 0.002% QG LYS+ 120 - QE TYR 22 55.52 +/-12.70 0.040% * 0.0744% (0.31 0.02 0.02) = 0.000% QG LYS+ 119 - QE TYR 22 53.03 +/-12.22 0.043% * 0.0477% (0.20 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.633, support = 6.64, residual support = 48.2: T HB3 LYS+ 20 - QE TYR 22 2.88 +/- 0.78 53.571% * 60.9826% (0.65 10.00 6.88 50.00) = 92.421% kept HG3 LYS+ 20 - QE TYR 22 3.87 +/- 0.82 33.959% * 4.0867% (0.14 1.00 6.41 50.00) = 3.926% kept T QG2 THR 10 - QE TYR 22 7.02 +/- 0.60 3.778% * 33.1633% (0.85 10.00 0.83 0.02) = 3.545% kept HG3 ARG+ 78 - QE TYR 22 8.36 +/- 0.99 2.506% * 0.7907% (0.92 1.00 0.18 0.02) = 0.056% HB3 LEU 68 - QE TYR 22 8.30 +/- 0.76 2.016% * 0.7780% (0.92 1.00 0.18 4.02) = 0.044% QG2 THR 14 - QE TYR 22 8.94 +/- 1.83 2.886% * 0.0787% (0.84 1.00 0.02 0.02) = 0.006% QG2 THR 2 - QE TYR 22 12.19 +/- 0.76 0.617% * 0.0755% (0.80 1.00 0.02 0.02) = 0.001% HG2 ARG+ 74 - QE TYR 22 12.50 +/- 1.06 0.583% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 111 - QE TYR 22 32.13 +/- 8.93 0.084% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.684, support = 4.77, residual support = 50.2: QD1 LEU 7 - QE TYR 22 3.67 +/- 0.33 40.034% * 35.4675% (0.65 1.00 5.85 63.88) = 78.531% kept T QG2 THR 10 - QE TYR 22 7.02 +/- 0.60 5.989% * 63.9520% (0.82 10.00 0.83 0.02) = 21.185% kept QG2 VAL 38 - QE TYR 22 5.50 +/- 1.79 19.854% * 0.1732% (0.92 1.00 0.02 0.02) = 0.190% kept QD1 LEU 50 - QE TYR 22 8.23 +/- 1.86 10.939% * 0.0771% (0.41 1.00 0.02 0.64) = 0.047% QG1 VAL 73 - QE TYR 22 6.45 +/- 1.02 9.702% * 0.0371% (0.20 1.00 0.02 0.02) = 0.020% QG1 VAL 39 - QE TYR 22 7.46 +/- 1.51 5.805% * 0.0371% (0.20 1.00 0.02 0.02) = 0.012% QD2 LEU 37 - QE TYR 22 7.44 +/- 1.36 6.501% * 0.0329% (0.18 1.00 0.02 0.02) = 0.012% QG1 VAL 97 - QE TYR 22 14.73 +/- 4.31 1.011% * 0.0371% (0.20 1.00 0.02 0.02) = 0.002% QG1 VAL 114 - QE TYR 22 38.03 +/-10.03 0.165% * 0.1859% (0.99 1.00 0.02 0.02) = 0.002% Distance limit 3.52 A violated in 0 structures by 0.12 A, kept. Peak 145 (0.76, 6.50, 117.69 ppm): 4 chemical-shift based assignments, quality = 0.322, support = 3.47, residual support = 15.4: T QD2 LEU 35 - QE TYR 22 3.45 +/- 1.62 57.364% * 60.6789% (0.31 10.00 3.70 16.75) = 91.974% kept T QG2 THR 10 - QE TYR 22 7.02 +/- 0.60 7.686% * 39.0768% (0.48 10.00 0.83 0.02) = 7.936% kept QG2 ILE 48 - QE TYR 22 5.81 +/- 1.82 26.414% * 0.0738% (0.38 1.00 0.02 0.02) = 0.051% QD1 LEU 61 - QE TYR 22 9.97 +/- 1.82 8.536% * 0.1705% (0.87 1.00 0.02 0.02) = 0.038% Distance limit 4.19 A violated in 1 structures by 0.17 A, kept. Peak 146 (0.36, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.252, support = 0.944, residual support = 5.24: T QD2 LEU 31 - QE TYR 22 3.13 +/- 1.03 96.463% * 88.9030% (0.25 10.00 0.95 5.27) = 99.544% kept HB3 ARG+ 74 - QE TYR 22 11.30 +/- 1.05 3.537% * 11.0970% (0.80 1.00 0.37 0.02) = 0.456% kept Distance limit 3.95 A violated in 1 structures by 0.14 A, kept. Peak 147 (0.15, 7.00, 131.27 ppm): 1 chemical-shift based assignment, quality = 0.343, support = 7.8, residual support = 151.2: T QD2 LEU 57 - QE PHE 51 2.81 +/- 0.65 100.000% *100.0000% (0.34 10.00 7.80 151.15) = 100.000% kept Distance limit 4.59 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 = 9.77, residual support = 151.2: QD2 LEU 57 - QD PHE 51 3.09 +/- 0.46 100.000% *100.0000% (0.40 9.77 151.15) = 100.000% kept Distance limit 4.85 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 = 0.233, support = 3.96, residual support = 157.7: HA PHE 51 - QE PHE 51 4.55 +/- 0.18 91.395% * 98.5066% (0.23 3.96 157.91) = 99.857% kept HA LEU 7 - QE PHE 51 10.37 +/- 0.96 8.605% * 1.4934% (0.70 0.02 0.02) = 0.143% kept Distance limit 4.87 A violated in 0 structures by 0.01 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 8.88 +/- 1.01 100.000% *100.0000% (0.55 0.02 0.02) = 100.000% kept Distance limit 4.58 A violated in 20 structures by 4.30 A, eliminated. Peak unassigned. Peak 151 (4.38, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.606, support = 3.17, residual support = 53.4: HA LYS+ 58 - QD PHE 51 5.79 +/- 0.38 14.575% * 81.1837% (0.98 3.31 78.66) = 53.951% kept HA GLN 56 - QD PHE 51 2.99 +/- 0.60 75.148% * 13.1316% (0.17 3.05 24.23) = 44.996% kept HA1 GLY 59 - QD PHE 51 7.68 +/- 0.46 5.705% * 3.7890% (0.15 1.00 4.19) = 0.986% kept HA ASP- 70 - QD PHE 51 13.42 +/- 1.33 1.234% * 0.3179% (0.63 0.02 0.02) = 0.018% HA VAL 4 - QD PHE 51 15.09 +/- 0.77 0.788% * 0.4263% (0.85 0.02 0.02) = 0.015% HA ARG+ 110 - QD PHE 51 38.17 +/-12.26 0.703% * 0.4649% (0.93 0.02 0.02) = 0.015% HA ASP- 30 - QD PHE 51 17.00 +/- 0.94 0.507% * 0.3569% (0.71 0.02 0.02) = 0.008% HB2 SER 67 - QD PHE 51 15.22 +/- 1.77 0.774% * 0.2203% (0.44 0.02 0.02) = 0.008% HA ALA 65 - QD PHE 51 16.77 +/- 2.20 0.566% * 0.1094% (0.22 0.02 0.02) = 0.003% Distance limit 4.79 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 = 0.412, support = 3.04, residual support = 26.0: T HB2 HIS 80 - QE PHE 51 2.89 +/- 0.66 87.833% * 89.2089% (0.41 10.00 3.07 26.10) = 98.729% kept QB TYR 77 - QE PHE 51 7.55 +/- 0.64 9.577% * 10.4918% (0.82 1.00 1.17 19.88) = 1.266% kept HD2 ARG+ 74 - QE PHE 51 13.67 +/- 1.03 1.198% * 0.1734% (0.79 1.00 0.02 0.02) = 0.003% HA ARG+ 74 - QE PHE 51 12.83 +/- 0.62 1.392% * 0.1259% (0.57 1.00 0.02 0.02) = 0.002% Distance limit 4.16 A violated in 0 structures by 0.01 A, kept. Peak 153 (2.97, 7.00, 131.27 ppm): 10 chemical-shift based assignments, quality = 0.258, support = 3.76, residual support = 154.6: T HB2 PHE 51 - QE PHE 51 4.50 +/- 0.04 44.483% * 84.9900% (0.26 10.00 3.83 157.91) = 97.050% kept HB2 ASP- 52 - QE PHE 51 8.14 +/- 0.17 7.541% * 9.8279% (0.28 1.00 2.09 43.03) = 1.902% kept HE3 LYS+ 58 - QE PHE 51 9.05 +/- 0.90 6.423% * 3.5474% (0.13 1.00 1.67 78.66) = 0.585% kept HB2 ASP- 55 - QE PHE 51 6.83 +/- 1.38 17.549% * 0.8604% (0.54 1.00 0.10 11.07) = 0.388% kept HB3 PHE 91 - QE PHE 51 12.64 +/- 3.36 5.307% * 0.2605% (0.79 1.00 0.02 0.02) = 0.035% HD3 ARG+ 47 - QE PHE 51 8.80 +/- 1.74 9.966% * 0.0545% (0.17 1.00 0.02 0.02) = 0.014% HB3 TYR 107 - QE PHE 51 31.48 +/-10.44 4.615% * 0.0939% (0.28 1.00 0.02 0.02) = 0.011% HE2 LYS+ 32 - QE PHE 51 14.08 +/- 2.35 1.906% * 0.1781% (0.54 1.00 0.02 0.02) = 0.009% HG2 MET 26 - QE PHE 51 16.07 +/- 2.05 1.400% * 0.1449% (0.44 1.00 0.02 0.02) = 0.005% HE2 LYS+ 33 - QE PHE 51 17.44 +/- 1.45 0.809% * 0.0425% (0.13 1.00 0.02 0.02) = 0.001% Distance limit 4.60 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 = 3.95, residual support = 157.7: HB3 PHE 51 - QE PHE 51 4.46 +/- 0.04 93.461% * 97.2351% (0.21 3.96 157.91) = 99.889% kept HB2 TYR 5 - QE PHE 51 12.65 +/- 0.68 4.233% * 1.9543% (0.83 0.02 0.02) = 0.091% HG2 GLU- 36 - QE PHE 51 16.51 +/- 2.07 2.306% * 0.8106% (0.34 0.02 0.02) = 0.021% Distance limit 4.59 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 = 2.87, residual support = 26.1: T HB3 HIS 80 - QE PHE 51 2.77 +/- 0.68 89.836% * 99.3703% (0.75 10.00 2.87 26.10) = 99.992% kept HB3 ASP- 93 - QE PHE 51 16.21 +/- 4.76 2.531% * 0.0925% (0.70 1.00 0.02 0.02) = 0.003% HB3 TYR 5 - QE PHE 51 12.93 +/- 0.69 1.302% * 0.0761% (0.57 1.00 0.02 0.02) = 0.001% HB3 ASP- 6 - QE PHE 51 14.36 +/- 0.95 0.868% * 0.1048% (0.79 1.00 0.02 0.02) = 0.001% HB3 ASP- 75 - QE PHE 51 14.86 +/- 0.64 0.823% * 0.1098% (0.83 1.00 0.02 0.02) = 0.001% QB ASN 29 - QE PHE 51 14.84 +/- 1.41 0.902% * 0.0994% (0.75 1.00 0.02 0.02) = 0.001% QE LYS+ 99 - QE PHE 51 18.24 +/- 4.49 0.725% * 0.1023% (0.77 1.00 0.02 0.02) = 0.001% QG MET 18 - QE PHE 51 10.96 +/- 1.28 1.985% * 0.0276% (0.21 1.00 0.02 0.02) = 0.001% HB3 ASP- 70 - QE PHE 51 15.09 +/- 1.80 1.029% * 0.0171% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.36 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 = 0.233, support = 2.61, residual support = 6.91: T HB2 GLN 49 - QE PHE 51 3.10 +/- 0.62 77.503% * 88.2162% (0.23 10.00 2.63 6.42) = 97.200% kept HG2 GLN 56 - QE PHE 51 6.25 +/- 1.02 18.268% * 10.6939% (0.26 1.00 2.18 24.23) = 2.777% kept HB3 TYR 22 - QE PHE 51 12.49 +/- 1.06 1.495% * 0.7283% (0.37 1.00 0.10 0.02) = 0.015% HG2 GLU- 19 - QE PHE 51 13.05 +/- 1.84 1.283% * 0.2425% (0.64 1.00 0.02 0.02) = 0.004% HB VAL 84 - QE PHE 51 12.23 +/- 0.90 1.451% * 0.1191% (0.31 1.00 0.02 0.02) = 0.002% Distance limit 4.76 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 = 0.539, support = 3.16, residual support = 69.9: T HB3 GLN 49 - QE PHE 51 3.58 +/- 0.79 33.639% * 59.0127% (0.70 10.00 1.96 6.42) = 55.473% kept T HB2 LEU 57 - QE PHE 51 2.75 +/- 0.67 52.322% * 29.5852% (0.34 10.00 4.60 151.15) = 43.257% kept HB3 LYS+ 58 - QE PHE 51 6.63 +/- 0.28 4.356% * 8.4058% (0.27 1.00 7.30 78.66) = 1.023% kept QD LYS+ 58 - QE PHE 51 7.84 +/- 0.72 3.153% * 2.6299% (0.21 1.00 2.93 78.66) = 0.232% kept HG2 ARG+ 47 - QE PHE 51 7.77 +/- 1.22 3.731% * 0.1097% (0.23 1.00 0.11 0.02) = 0.011% QD LYS+ 66 - QE PHE 51 13.06 +/- 1.74 0.805% * 0.0624% (0.72 1.00 0.02 0.02) = 0.001% HB VAL 73 - QE PHE 51 11.10 +/- 0.97 0.898% * 0.0323% (0.37 1.00 0.02 0.02) = 0.001% HB3 LEU 37 - QE PHE 51 19.25 +/- 1.59 0.197% * 0.0718% (0.83 1.00 0.02 0.02) = 0.000% HD3 LYS+ 33 - QE PHE 51 17.32 +/- 1.38 0.260% * 0.0296% (0.34 1.00 0.02 0.02) = 0.000% HD3 LYS+ 34 - QE PHE 51 16.57 +/- 1.77 0.282% * 0.0200% (0.23 1.00 0.02 0.02) = 0.000% HG2 LYS+ 34 - QE PHE 51 16.11 +/- 1.63 0.308% * 0.0160% (0.19 1.00 0.02 0.02) = 0.000% QB ARG+ 115 - QE PHE 51 44.64 +/-11.59 0.048% * 0.0245% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.56 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 = 0.291, support = 5.64, residual support = 148.5: T HB3 LEU 57 - QE PHE 51 3.05 +/- 0.91 76.704% * 86.6940% (0.28 10.00 5.73 151.15) = 98.270% kept QG2 THR 10 - QE PHE 51 6.42 +/- 1.21 15.870% * 5.8188% (0.59 1.00 0.64 0.02) = 1.365% kept HG13 ILE 48 - QE PHE 51 10.11 +/- 0.67 3.498% * 6.9440% (0.83 1.00 0.55 0.36) = 0.359% kept QG2 THR 42 - QE PHE 51 14.95 +/- 2.31 1.120% * 0.2279% (0.75 1.00 0.02 0.02) = 0.004% HG2 ARG+ 74 - QE PHE 51 12.81 +/- 1.28 1.641% * 0.0445% (0.15 1.00 0.02 0.02) = 0.001% QG2 THR 111 - QE PHE 51 33.37 +/- 9.85 0.978% * 0.0503% (0.17 1.00 0.02 0.02) = 0.001% QG LYS+ 118 - QE PHE 51 51.34 +/-12.81 0.189% * 0.2205% (0.72 1.00 0.02 0.02) = 0.001% Distance limit 4.63 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 = 0.377, support = 6.02, residual support = 141.8: T QD1 LEU 57 - QE PHE 51 3.68 +/- 0.64 49.658% * 74.8001% (0.37 10.00 6.28 151.15) = 93.156% kept QD1 ILE 79 - QE PHE 51 6.40 +/- 0.92 13.677% * 12.0953% (0.37 1.00 3.23 23.76) = 4.149% kept QG2 ILE 48 - QE PHE 51 7.16 +/- 0.61 7.710% * 8.8574% (0.54 1.00 1.64 0.36) = 1.713% kept QG2 THR 10 - QE PHE 51 6.42 +/- 1.21 13.647% * 2.0744% (0.32 1.00 0.64 0.02) = 0.710% kept QG2 VAL 73 - QE PHE 51 8.97 +/- 0.86 4.259% * 1.4109% (0.34 1.00 0.41 0.02) = 0.151% kept QD1 LEU 61 - QE PHE 51 9.03 +/- 1.95 7.985% * 0.5661% (0.17 1.00 0.34 0.02) = 0.113% kept QD2 LEU 35 - QE PHE 51 11.07 +/- 1.88 2.335% * 0.1212% (0.61 1.00 0.02 0.02) = 0.007% QG2 VAL 4 - QE PHE 51 15.85 +/- 0.71 0.727% * 0.0748% (0.37 1.00 0.02 0.02) = 0.001% Distance limit 4.73 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 = 10.4, residual support = 151.2: T HA LEU 57 - QD PHE 51 2.29 +/- 0.38 100.000% *100.0000% (0.82 10.00 10.45 151.15) = 100.000% kept Distance limit 4.72 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 = 0.762, support = 4.18, residual support = 25.7: T HB2 HIS 80 - QD PHE 51 3.96 +/- 0.71 65.668% * 85.7402% (0.75 10.00 4.29 26.10) = 93.500% kept QB TYR 77 - QD PHE 51 5.72 +/- 0.69 28.468% * 13.6874% (0.95 1.00 2.53 19.88) = 6.471% kept T HA ARG+ 74 - QD PHE 51 10.91 +/- 0.69 3.194% * 0.4612% (0.40 10.00 0.02 0.02) = 0.024% HD2 ARG+ 74 - QD PHE 51 11.67 +/- 1.05 2.670% * 0.1112% (0.97 1.00 0.02 0.02) = 0.005% Distance limit 4.61 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 = 7.8, residual support = 151.2: HA LEU 57 - QE PHE 51 2.99 +/- 0.44 100.000% *100.0000% (0.83 7.80 151.15) = 100.000% kept Distance limit 4.62 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 = 0.165, support = 4.88, residual support = 146.8: O T HB2 PHE 51 - QD PHE 51 2.55 +/- 0.17 76.708% * 49.3319% (0.13 10.0 10.00 5.09 157.91) = 91.255% kept HB2 ASP- 52 - QD PHE 51 6.12 +/- 0.24 5.676% * 38.4776% (0.59 1.0 1.00 3.48 43.03) = 5.267% kept HB2 ASP- 55 - QD PHE 51 5.70 +/- 1.10 12.864% * 11.1386% (0.37 1.0 1.00 1.63 11.07) = 3.456% kept HB3 PHE 91 - QD PHE 51 14.27 +/- 3.11 0.981% * 0.3613% (0.97 1.0 1.00 0.02 0.02) = 0.009% HD3 ARG+ 47 - QD PHE 51 10.23 +/- 1.64 1.822% * 0.1499% (0.40 1.0 1.00 0.02 0.02) = 0.007% HE2 LYS+ 32 - QD PHE 51 14.51 +/- 2.32 0.591% * 0.3269% (0.88 1.0 1.00 0.02 0.02) = 0.005% HG2 MET 26 - QD PHE 51 15.19 +/- 2.02 0.560% * 0.1013% (0.27 1.0 1.00 0.02 0.02) = 0.001% HB3 TYR 107 - QD PHE 51 32.08 +/-10.71 0.578% * 0.0562% (0.15 1.0 1.00 0.02 0.02) = 0.001% HB2 TYR 100 - QD PHE 51 22.84 +/- 5.58 0.219% * 0.0562% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.30 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 = 5.13, residual support = 157.8: O T HB3 PHE 51 - QD PHE 51 2.43 +/- 0.16 98.436% * 94.9676% (0.19 10.0 10.00 5.13 157.91) = 99.939% kept T HB2 TYR 5 - QD PHE 51 10.90 +/- 0.64 1.160% * 4.7988% (0.98 1.0 10.00 0.02 0.02) = 0.060% HG2 GLU- 36 - QD PHE 51 16.76 +/- 1.88 0.404% * 0.2336% (0.48 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.05 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 = 0.635, support = 3.21, residual support = 25.9: HB3 HIS 80 - QD PHE 51 3.86 +/- 0.69 77.423% * 80.2080% (0.63 1.00 3.24 26.10) = 99.095% kept T HB3 ASP- 6 - QD PHE 51 12.74 +/- 0.94 2.701% * 7.5837% (0.97 10.00 0.02 0.02) = 0.327% kept T HB3 ASP- 75 - QD PHE 51 12.86 +/- 0.65 2.769% * 6.3910% (0.82 10.00 0.02 0.02) = 0.282% kept T HB3 TYR 5 - QD PHE 51 11.30 +/- 0.68 4.154% * 3.1456% (0.40 10.00 0.02 0.02) = 0.209% kept QB ASN 29 - QD PHE 51 14.88 +/- 1.37 1.978% * 0.7651% (0.98 1.00 0.02 0.02) = 0.024% QE LYS+ 99 - QD PHE 51 18.89 +/- 4.84 1.855% * 0.7634% (0.98 1.00 0.02 0.02) = 0.023% HB3 ASP- 93 - QD PHE 51 17.34 +/- 4.66 1.988% * 0.4332% (0.55 1.00 0.02 0.02) = 0.014% HB3 ASP- 70 - QD PHE 51 14.07 +/- 1.76 2.589% * 0.2610% (0.33 1.00 0.02 0.02) = 0.011% HE3 LYS+ 32 - QD PHE 51 14.36 +/- 2.41 2.688% * 0.2127% (0.27 1.00 0.02 0.02) = 0.009% QB MET 102 - QD PHE 51 20.65 +/- 6.48 1.855% * 0.2362% (0.30 1.00 0.02 0.02) = 0.007% Distance limit 4.31 A violated in 0 structures by 0.11 A, kept. Peak 166 (2.27, 6.72, 131.53 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 1.13, residual support = 6.36: HB2 GLN 49 - QD PHE 51 4.18 +/- 0.61 86.794% * 87.4479% (0.82 1.14 6.42) = 99.137% kept HB3 TYR 22 - QD PHE 51 11.23 +/- 0.92 5.864% * 9.0817% (0.95 0.10 0.02) = 0.696% kept HG2 GLU- 19 - QD PHE 51 12.19 +/- 2.07 4.569% * 1.7737% (0.95 0.02 0.02) = 0.106% kept HB VAL 84 - QD PHE 51 13.66 +/- 0.85 2.773% * 1.6966% (0.90 0.02 0.02) = 0.061% Distance limit 5.00 A violated in 0 structures by 0.02 A, kept. Peak 167 (0.73, 6.72, 131.53 ppm): 8 chemical-shift based assignments, quality = 0.439, support = 6.1, residual support = 85.5: QD1 LEU 57 - QD PHE 51 4.83 +/- 0.37 31.615% * 33.8198% (0.44 1.00 8.86 151.15) = 52.940% kept QD1 ILE 79 - QD PHE 51 5.46 +/- 0.77 24.451% * 19.1223% (0.44 1.00 5.01 23.76) = 23.150% kept T QG2 VAL 73 - QD PHE 51 7.65 +/- 0.93 10.188% * 35.1166% (0.40 10.00 1.00 0.02) = 17.715% kept QG2 ILE 48 - QD PHE 51 6.93 +/- 0.55 10.919% * 7.3587% (0.63 1.00 1.34 0.36) = 3.978% kept QG2 THR 10 - QD PHE 51 7.37 +/- 1.19 10.470% * 3.8047% (0.38 1.00 1.16 0.02) = 1.972% kept QD1 LEU 61 - QD PHE 51 9.40 +/- 1.97 7.623% * 0.5778% (0.19 1.00 0.34 0.02) = 0.218% kept QD2 LEU 35 - QD PHE 51 10.92 +/- 1.92 3.582% * 0.1237% (0.71 1.00 0.02 0.02) = 0.022% QG2 VAL 4 - QD PHE 51 14.57 +/- 0.57 1.151% * 0.0764% (0.44 1.00 0.02 0.02) = 0.004% Distance limit 5.09 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 = 0.6, support = 6.7, residual support = 144.6: HB3 LEU 57 - QD PHE 51 4.03 +/- 0.46 72.142% * 78.9449% (0.59 6.95 151.15) = 95.665% kept QG2 THR 10 - QD PHE 51 7.37 +/- 1.19 14.827% * 15.8291% (0.72 1.16 0.02) = 3.942% kept HG13 ILE 48 - QD PHE 51 10.06 +/- 0.57 5.210% * 4.1832% (0.93 0.24 0.36) = 0.366% kept HG2 ARG+ 74 - QD PHE 51 10.81 +/- 1.35 4.744% * 0.1406% (0.37 0.02 0.02) = 0.011% QG2 THR 42 - QD PHE 51 15.68 +/- 2.25 1.655% * 0.3745% (0.98 0.02 0.02) = 0.010% QG2 THR 111 - QD PHE 51 33.79 +/-10.25 1.141% * 0.1540% (0.40 0.02 0.02) = 0.003% QG LYS+ 118 - QD PHE 51 51.81 +/-13.24 0.281% * 0.3737% (0.98 0.02 0.02) = 0.002% Distance limit 4.71 A violated in 0 structures by 0.01 A, kept. Peak 169 (1.29, 6.72, 131.53 ppm): 11 chemical-shift based assignments, quality = 0.364, support = 7.07, residual support = 68.1: HB3 LYS+ 58 - QD PHE 51 5.11 +/- 0.33 31.012% * 42.8435% (0.32 9.14 78.66) = 58.494% kept HG13 ILE 79 - QD PHE 51 6.79 +/- 0.82 15.237% * 30.5339% (0.63 3.27 23.76) = 20.483% kept HG LEU 50 - QD PHE 51 5.62 +/- 0.68 24.730% * 15.2924% (0.17 6.05 103.15) = 16.649% kept QG2 THR 10 - QD PHE 51 7.37 +/- 1.19 12.134% * 7.0603% (0.41 1.16 0.02) = 3.772% kept HG12 ILE 48 - QD PHE 51 10.50 +/- 0.51 3.597% * 2.9584% (0.85 0.24 0.36) = 0.468% kept QG LYS+ 92 - QD PHE 51 15.19 +/- 4.38 4.528% * 0.2590% (0.88 0.02 0.02) = 0.052% HB3 LEU 31 - QD PHE 51 13.16 +/- 1.24 1.930% * 0.2732% (0.93 0.02 0.02) = 0.023% QG LYS+ 99 - QD PHE 51 18.95 +/- 4.81 2.580% * 0.1869% (0.63 0.02 0.02) = 0.021% QG LYS+ 21 - QD PHE 51 13.82 +/- 0.77 1.534% * 0.2882% (0.98 0.02 0.02) = 0.019% QB ALA 116 - QD PHE 51 43.62 +/-12.34 1.650% * 0.1635% (0.55 0.02 0.02) = 0.012% HB3 LYS+ 21 - QD PHE 51 15.59 +/- 0.82 1.067% * 0.1406% (0.48 0.02 0.02) = 0.007% Distance limit 5.22 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 = 0.239, support = 0.02, residual support = 0.02: HA GLU- 60 - QD TYR 77 9.41 +/- 1.60 50.951% * 61.3541% (0.28 0.02 0.02) = 62.252% kept HA GLU- 19 - QD TYR 77 9.61 +/- 1.71 49.049% * 38.6459% (0.18 0.02 0.02) = 37.748% kept Distance limit 4.41 A violated in 19 structures by 3.65 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 = 75.5: T HA TYR 77 - QD TYR 77 2.72 +/- 0.46 95.718% * 98.0718% (0.15 10.00 4.31 75.54) = 99.985% kept HA MET 102 - QD TYR 77 25.49 +/- 7.85 1.455% * 0.3855% (0.61 1.00 0.02 0.02) = 0.006% HA ASP- 44 - QD TYR 77 18.61 +/- 1.57 0.431% * 0.6230% (0.98 1.00 0.02 0.02) = 0.003% HA THR 62 - QD TYR 77 14.62 +/- 1.95 1.025% * 0.2386% (0.38 1.00 0.02 0.02) = 0.003% HA ALA 13 - QD TYR 77 17.95 +/- 1.66 0.443% * 0.4366% (0.69 1.00 0.02 0.02) = 0.002% HA ASP- 90 - QD TYR 77 20.19 +/- 2.20 0.411% * 0.1585% (0.25 1.00 0.02 0.02) = 0.001% HA THR 14 - QD TYR 77 16.84 +/- 1.32 0.517% * 0.0860% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.244, support = 0.02, residual support = 0.02: HA GLU- 60 - QE TYR 77 10.00 +/- 2.17 56.575% * 61.3541% (0.28 0.02 0.02) = 67.409% kept HA GLU- 19 - QE TYR 77 11.41 +/- 2.32 43.425% * 38.6459% (0.17 0.02 0.02) = 32.591% kept Distance limit 4.92 A violated in 16 structures by 4.09 A, eliminated. Peak unassigned. Peak 173 (4.46, 6.84, 118.79 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 3.19, residual support = 75.5: HA TYR 77 - QE TYR 77 4.69 +/- 0.46 92.361% * 98.0705% (0.56 3.20 75.54) = 99.937% kept HA MET 102 - QE TYR 77 26.85 +/- 7.79 3.736% * 1.0744% (0.99 0.02 0.02) = 0.044% HA ASP- 44 - QE TYR 77 19.68 +/- 2.44 2.074% * 0.6137% (0.56 0.02 0.02) = 0.014% HA ALA 13 - QE TYR 77 19.37 +/- 2.07 1.829% * 0.2413% (0.22 0.02 0.02) = 0.005% Distance limit 4.75 A violated in 0 structures by 0.16 A, kept. Peak 174 (3.34, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.314, support = 4.57, residual support = 73.6: O T QB TYR 77 - QD TYR 77 2.23 +/- 0.06 82.692% * 56.0709% (0.28 10.0 10.00 4.61 75.54) = 92.407% kept HA ARG+ 74 - QD TYR 77 4.81 +/- 0.36 8.683% * 35.9674% (0.87 1.0 1.00 4.11 49.38) = 6.224% kept HD2 ARG+ 74 - QD TYR 77 5.13 +/- 0.72 8.625% * 7.9618% (0.22 1.0 1.00 3.55 49.38) = 1.369% kept Distance limit 3.50 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 = 2.68, residual support = 11.0: T HA VAL 73 - QD TYR 77 3.49 +/- 1.16 97.610% * 99.3907% (0.15 10.00 2.68 10.96) = 99.985% kept HB2 PHE 16 - QD TYR 77 14.60 +/- 1.53 2.390% * 0.6093% (0.95 1.00 0.02 0.02) = 0.015% Distance limit 3.88 A violated in 1 structures by 0.35 A, kept. Peak 176 (3.01, 6.94, 131.08 ppm): 5 chemical-shift based assignments, quality = 0.401, support = 4.39, residual support = 10.2: HB2 ASP- 52 - QD TYR 77 2.99 +/- 0.81 81.313% * 72.4270% (0.38 4.61 9.58) = 94.255% kept HE2 LYS+ 58 - QD TYR 77 6.58 +/- 0.97 13.581% * 26.2192% (0.84 0.75 20.26) = 5.699% kept HB2 TYR 100 - QD TYR 77 24.82 +/- 6.49 2.753% * 0.7507% (0.90 0.02 0.02) = 0.033% HD3 ARG+ 47 - QD TYR 77 14.11 +/- 1.47 1.373% * 0.4739% (0.57 0.02 0.02) = 0.010% HE2 LYS+ 32 - QD TYR 77 15.66 +/- 1.94 0.979% * 0.1292% (0.15 0.02 0.02) = 0.002% Distance limit 4.16 A violated in 0 structures by 0.02 A, kept. Peak 177 (1.93, 6.94, 131.08 ppm): 6 chemical-shift based assignments, quality = 0.795, support = 0.02, residual support = 0.02: HB3 GLN 56 - QD TYR 77 8.84 +/- 1.24 28.473% * 21.7473% (0.90 0.02 0.02) = 33.320% kept HB2 LEU 71 - QD TYR 77 7.98 +/- 1.63 34.425% * 16.6569% (0.69 0.02 0.02) = 30.856% kept HB3 GLU- 19 - QD TYR 77 11.40 +/- 2.14 15.600% * 22.9387% (0.95 0.02 0.02) = 19.256% kept QB GLU- 94 - QD TYR 77 17.70 +/- 5.18 11.220% * 16.6569% (0.69 0.02 0.02) = 10.056% kept HB2 LYS+ 66 - QD TYR 77 13.35 +/- 1.80 6.588% * 13.7287% (0.57 0.02 0.02) = 4.867% kept HB3 LYS+ 33 - QD TYR 77 16.67 +/- 0.86 3.695% * 8.2716% (0.34 0.02 0.02) = 1.645% kept Distance limit 4.73 A violated in 14 structures by 1.98 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 178 (1.29, 6.94, 131.08 ppm): 11 chemical-shift based assignments, quality = 0.272, support = 7.18, residual support = 29.4: T HG LEU 50 - QD TYR 77 2.70 +/- 0.62 54.646% * 58.1060% (0.20 10.00 7.93 33.81) = 83.733% kept HG13 ILE 79 - QD TYR 77 5.38 +/- 1.07 15.414% * 36.2651% (0.69 1.00 3.60 5.68) = 14.741% kept HB3 LYS+ 58 - QD TYR 77 4.71 +/- 0.80 15.434% * 3.5233% (0.32 1.00 0.75 20.26) = 1.434% kept QG LYS+ 99 - QD TYR 77 20.73 +/- 6.07 7.208% * 0.2017% (0.69 1.00 0.02 0.02) = 0.038% QG2 THR 10 - QD TYR 77 10.62 +/- 1.27 1.312% * 0.5172% (0.43 1.00 0.08 0.02) = 0.018% QG LYS+ 21 - QD TYR 77 9.98 +/- 0.90 1.323% * 0.2936% (1.00 1.00 0.02 0.02) = 0.010% QB ALA 116 - QD TYR 77 44.81 +/-13.43 1.789% * 0.1781% (0.61 1.00 0.02 0.02) = 0.008% HB3 LEU 31 - QD TYR 77 11.55 +/- 1.87 0.857% * 0.2834% (0.97 1.00 0.02 0.02) = 0.006% HG12 ILE 48 - QD TYR 77 11.47 +/- 1.10 0.890% * 0.2452% (0.84 1.00 0.02 0.02) = 0.006% HB3 LYS+ 21 - QD TYR 77 11.99 +/- 1.03 0.808% * 0.1316% (0.45 1.00 0.02 0.02) = 0.003% QG LYS+ 92 - QD TYR 77 18.52 +/- 4.36 0.319% * 0.2547% (0.87 1.00 0.02 0.02) = 0.002% Distance limit 3.35 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 = 3.13, residual support = 49.4: T HB3 ARG+ 74 - QD TYR 77 3.01 +/- 0.59 100.000% *100.0000% (0.69 10.00 3.13 49.38) = 100.000% kept Distance limit 4.55 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 = 0.782, support = 0.0377, residual support = 0.02: QG2 ILE 48 - QD TYR 77 7.43 +/- 1.17 43.997% * 20.9467% (0.95 0.02 0.02) = 39.178% kept QG2 THR 10 - QD TYR 77 10.62 +/- 1.27 16.517% * 39.9868% (0.44 0.08 0.02) = 28.077% kept QD1 LEU 61 - QD TYR 77 10.86 +/- 2.54 21.276% * 19.2077% (0.87 0.02 0.02) = 17.373% kept QD2 LEU 35 - QD TYR 77 10.89 +/- 2.32 18.210% * 19.8588% (0.90 0.02 0.02) = 15.373% kept Distance limit 4.09 A violated in 17 structures by 2.72 A, eliminated. Peak unassigned. Peak 181 (0.88, 6.94, 131.08 ppm): 7 chemical-shift based assignments, quality = 0.792, support = 2.76, residual support = 35.3: T QD1 LEU 7 - QD TYR 77 4.91 +/- 0.96 22.188% * 85.4625% (0.87 10.00 1.98 36.09) = 65.849% kept QD1 LEU 50 - QD TYR 77 2.25 +/- 0.72 71.539% * 13.7250% (0.65 1.00 4.26 33.81) = 34.096% kept T QD1 LEU 68 - QD TYR 77 7.19 +/- 1.08 3.575% * 0.2769% (0.28 10.00 0.02 0.02) = 0.034% QG2 THR 10 - QD TYR 77 10.62 +/- 1.27 1.601% * 0.3332% (0.81 1.00 0.08 0.02) = 0.019% QG2 VAL 38 - QD TYR 77 13.29 +/- 2.03 0.675% * 0.0723% (0.73 1.00 0.02 0.02) = 0.002% QD2 LEU 37 - QD TYR 77 16.15 +/- 1.83 0.332% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 114 - QD TYR 77 40.87 +/-12.21 0.090% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.977, support = 1.71, residual support = 17.3: HA1 GLY 53 - QE TYR 77 6.17 +/- 1.73 89.063% * 98.0862% (0.98 1.71 17.27) = 99.877% kept HA VAL 97 - QE TYR 77 22.69 +/- 5.25 6.519% * 1.1087% (0.94 0.02 0.02) = 0.083% HA VAL 114 - QE TYR 77 50.22 +/-14.96 4.419% * 0.8051% (0.69 0.02 0.02) = 0.041% Distance limit 5.22 A violated in 5 structures by 1.24 A, kept. Peak 183 (3.79, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.25, support = 1.71, residual support = 17.3: HA2 GLY 53 - QE TYR 77 5.97 +/- 1.71 96.488% * 96.3752% (0.25 1.71 17.27) = 99.863% kept HA2 GLY 108 - QE TYR 77 37.01 +/-11.86 3.512% * 3.6248% (0.80 0.02 0.02) = 0.137% kept Distance limit 5.29 A violated in 5 structures by 1.03 A, kept. Peak 184 (3.34, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.556, support = 3.85, residual support = 56.7: HA ARG+ 74 - QE TYR 77 5.00 +/- 0.44 23.587% * 61.3703% (0.87 3.68 49.38) = 49.465% kept QB TYR 77 - QE TYR 77 4.03 +/- 0.01 41.356% * 19.7800% (0.28 3.70 75.54) = 27.953% kept HD2 ARG+ 74 - QE TYR 77 4.58 +/- 1.03 35.057% * 18.8497% (0.22 4.40 49.38) = 22.581% kept Distance limit 4.33 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 = 3.26, residual support = 11.0: HA VAL 73 - QE TYR 77 4.32 +/- 1.62 96.817% * 99.7896% (0.99 3.26 10.96) = 99.993% kept HB2 PHE 16 - QE TYR 77 16.27 +/- 1.97 3.183% * 0.2104% (0.34 0.02 0.02) = 0.007% Distance limit 4.47 A violated in 5 structures by 0.61 A, kept. Peak 186 (3.01, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.552, support = 3.19, residual support = 13.7: T HB2 ASP- 52 - QE TYR 77 2.74 +/- 1.09 74.488% * 30.9612% (0.37 10.00 3.12 9.58) = 61.394% kept T HE2 LYS+ 58 - QE TYR 77 5.83 +/- 1.28 21.044% * 68.9054% (0.83 10.00 3.30 20.26) = 38.601% kept HB2 TYR 100 - QE TYR 77 26.22 +/- 6.45 1.532% * 0.0740% (0.89 1.00 0.02 0.02) = 0.003% HD3 ARG+ 47 - QE TYR 77 15.04 +/- 2.02 1.507% * 0.0467% (0.56 1.00 0.02 0.02) = 0.002% HE2 LYS+ 32 - QE TYR 77 16.68 +/- 2.41 1.429% * 0.0127% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.08 A, kept. Peak 187 (2.71, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 0.02, residual support = 18.1: HB3 PHE 51 - QE TYR 77 6.49 +/- 0.95 89.076% * 40.6356% (0.96 0.02 19.88) = 90.918% kept HB2 ASP- 93 - QE TYR 77 21.36 +/- 5.38 7.493% * 38.8691% (0.92 0.02 0.02) = 7.315% kept HB2 ASP- 44 - QE TYR 77 21.27 +/- 2.13 3.432% * 20.4954% (0.49 0.02 0.02) = 1.767% kept Distance limit 4.33 A violated in 15 structures by 2.15 A, eliminated. Peak unassigned. Peak 188 (1.93, 6.84, 118.79 ppm): 7 chemical-shift based assignments, quality = 0.784, support = 0.02, residual support = 0.02: HB2 LEU 71 - QE TYR 77 8.11 +/- 1.99 35.211% * 23.6291% (0.89 0.02 0.02) = 44.740% kept HB3 GLN 56 - QE TYR 77 8.75 +/- 1.44 29.497% * 18.0982% (0.69 0.02 0.02) = 28.707% kept HB3 GLU- 19 - QE TYR 77 13.17 +/- 2.54 9.961% * 26.2889% (1.00 0.02 0.02) = 14.081% kept QB GLU- 94 - QE TYR 77 18.56 +/- 5.49 10.487% * 11.8124% (0.45 0.02 0.02) = 6.662% kept HB2 LYS+ 66 - QE TYR 77 13.14 +/- 1.95 7.072% * 8.9873% (0.34 0.02 0.02) = 3.418% kept HB2 MET 46 - QE TYR 77 16.31 +/- 1.85 4.417% * 6.5698% (0.25 0.02 0.02) = 1.560% kept HB3 LYS+ 33 - QE TYR 77 17.61 +/- 1.91 3.354% * 4.6142% (0.17 0.02 0.02) = 0.832% kept Distance limit 4.52 A violated in 17 structures by 2.16 A, eliminated. Peak unassigned. Peak 189 (1.59, 6.84, 118.79 ppm): 10 chemical-shift based assignments, quality = 0.811, support = 3.45, residual support = 20.1: T QD LYS+ 58 - QE TYR 77 4.17 +/- 0.92 44.714% * 84.9575% (0.83 10.00 3.49 20.26) = 94.309% kept HB3 LYS+ 58 - QE TYR 77 4.94 +/- 1.00 33.075% * 6.0826% (0.40 1.00 3.00 20.26) = 4.995% kept HB2 LEU 57 - QE TYR 77 9.79 +/- 0.71 3.357% * 6.9316% (0.96 1.00 1.41 0.02) = 0.578% kept HB3 GLN 49 - QE TYR 77 10.34 +/- 1.50 3.626% * 0.8186% (0.89 1.00 0.18 0.02) = 0.074% T HG2 ARG+ 47 - QE TYR 77 13.99 +/- 2.17 1.399% * 0.8823% (0.87 10.00 0.02 0.02) = 0.031% QD LYS+ 66 - QE TYR 77 11.05 +/- 1.30 2.654% * 0.0882% (0.87 1.00 0.02 0.02) = 0.006% QD LYS+ 69 - QE TYR 77 8.28 +/- 1.18 8.738% * 0.0178% (0.17 1.00 0.02 0.02) = 0.004% HG3 LYS+ 34 - QE TYR 77 15.26 +/- 2.35 1.267% * 0.0658% (0.65 1.00 0.02 0.02) = 0.002% QB ARG+ 115 - QE TYR 77 47.00 +/-13.61 0.722% * 0.0939% (0.92 1.00 0.02 0.02) = 0.002% HB3 LEU 37 - QE TYR 77 20.85 +/- 2.68 0.449% * 0.0617% (0.61 1.00 0.02 0.02) = 0.001% Distance limit 4.26 A violated in 0 structures by 0.03 A, kept. Peak 190 (1.38, 6.84, 118.79 ppm): 9 chemical-shift based assignments, quality = 0.654, support = 5.61, residual support = 47.7: T HB2 ARG+ 74 - QE TYR 77 3.23 +/- 0.75 56.146% * 82.6258% (0.65 10.00 5.79 49.38) = 93.898% kept HB3 LYS+ 58 - QE TYR 77 4.94 +/- 1.00 17.441% * 15.7509% (0.82 1.00 3.00 20.26) = 5.560% kept HB3 LEU 7 - QE TYR 77 6.99 +/- 2.03 21.811% * 1.2108% (0.34 1.00 0.56 36.09) = 0.535% kept HG LEU 28 - QE TYR 77 11.75 +/- 2.55 1.431% * 0.1023% (0.80 1.00 0.02 0.02) = 0.003% QG2 THR 10 - QE TYR 77 11.80 +/- 2.01 1.220% * 0.1150% (0.22 1.00 0.08 0.02) = 0.003% QG LYS+ 119 - QE TYR 77 56.65 +/-14.73 0.215% * 0.1252% (0.98 1.00 0.02 0.02) = 0.001% QB ALA 65 - QE TYR 77 13.47 +/- 1.89 0.814% * 0.0253% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 47 - QE TYR 77 14.38 +/- 2.07 0.636% * 0.0224% (0.17 1.00 0.02 0.02) = 0.000% QG LYS+ 109 - QE TYR 77 34.51 +/-11.99 0.285% * 0.0224% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.78 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 = 0.382, support = 1.14, residual support = 30.4: QD1 LEU 50 - QE TYR 77 2.67 +/- 0.56 64.958% * 33.0090% (0.37 1.09 33.81) = 70.461% kept QG1 VAL 73 - QE TYR 77 5.42 +/- 1.32 14.161% * 34.2773% (0.22 1.91 10.96) = 15.951% kept QD1 LEU 7 - QE TYR 77 6.08 +/- 1.72 17.413% * 23.1542% (0.61 0.47 36.09) = 13.249% kept QG2 THR 10 - QE TYR 77 11.80 +/- 2.01 1.602% * 5.4971% (0.82 0.08 0.02) = 0.289% kept QG2 VAL 38 - QE TYR 77 14.56 +/- 2.59 0.612% * 1.5215% (0.94 0.02 0.02) = 0.031% QG1 VAL 114 - QE TYR 77 41.71 +/-12.49 0.135% * 1.5766% (0.98 0.02 0.02) = 0.007% QG1 VAL 39 - QE TYR 77 15.61 +/- 2.29 0.419% * 0.3581% (0.22 0.02 0.02) = 0.005% QG1 VAL 97 - QE TYR 77 18.90 +/- 4.52 0.371% * 0.3581% (0.22 0.02 0.02) = 0.004% QD2 LEU 37 - QE TYR 77 17.31 +/- 2.56 0.328% * 0.2482% (0.15 0.02 0.02) = 0.003% Distance limit 3.78 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 = 0.701, support = 0.0392, residual support = 0.02: QG2 ILE 48 - QE TYR 77 8.23 +/- 1.66 42.208% * 17.0655% (0.72 0.02 0.02) = 31.986% kept QG2 THR 10 - QE TYR 77 11.80 +/- 2.01 15.520% * 44.2820% (0.45 0.08 0.02) = 30.518% kept QD1 LEU 61 - QE TYR 77 11.28 +/- 2.83 24.461% * 23.4493% (1.00 0.02 0.02) = 25.471% kept QD2 LEU 35 - QE TYR 77 12.06 +/- 3.06 17.811% * 15.2032% (0.65 0.02 0.02) = 12.025% kept Distance limit 4.62 A violated in 16 structures by 2.88 A, eliminated. Peak unassigned. Peak 193 (0.38, 6.84, 118.79 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 6.6, residual support = 49.4: T HB3 ARG+ 74 - QE TYR 77 3.03 +/- 0.54 100.000% *100.0000% (0.69 10.00 6.60 49.38) = 100.000% kept Distance limit 4.18 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 = 4.66, residual support = 19.9: HB3 PHE 51 - QD TYR 77 5.43 +/- 0.70 92.752% * 99.3364% (0.95 4.66 19.88) = 99.971% kept HB2 ASP- 93 - QD TYR 77 20.22 +/- 5.07 5.068% * 0.4264% (0.95 0.02 0.02) = 0.023% HB2 ASP- 44 - QD TYR 77 20.13 +/- 1.19 2.180% * 0.2372% (0.53 0.02 0.02) = 0.006% Distance limit 4.90 A violated in 1 structures by 0.62 A, kept. Peak 196 (3.33, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.292, support = 4.88, residual support = 97.7: O T HB2 HIS 80 - HD2 HIS 80 3.02 +/- 0.30 96.423% * 99.1852% (0.29 10.0 10.00 4.88 97.69) = 99.990% kept QB TYR 77 - HD2 HIS 80 10.63 +/- 0.53 2.350% * 0.2788% (0.82 1.0 1.00 0.02 0.02) = 0.007% HA ARG+ 74 - HD2 HIS 80 16.21 +/- 1.33 0.685% * 0.2788% (0.82 1.0 1.00 0.02 0.02) = 0.002% HD2 ARG+ 74 - HD2 HIS 80 17.77 +/- 1.72 0.542% * 0.2573% (0.76 1.0 1.00 0.02 0.02) = 0.001% Distance limit 3.90 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 = 2.81, residual support = 9.02: HB3 ASN 12 - HE1 HIS 80 6.62 +/- 2.88 100.000% *100.0000% (0.34 2.81 9.02) = 100.000% kept Distance limit 5.01 A violated in 10 structures by 2.20 A, kept. Peak 198 (2.62, 6.99, 117.72 ppm): 10 chemical-shift based assignments, quality = 0.389, support = 4.63, residual support = 97.7: O T HB3 HIS 80 - HD2 HIS 80 3.62 +/- 0.47 80.282% * 98.6948% (0.39 10.0 10.00 4.63 97.69) = 99.967% kept HE3 LYS+ 32 - HD2 HIS 80 12.02 +/- 3.41 6.732% * 0.1169% (0.46 1.0 1.00 0.02 0.02) = 0.010% QB ASN 29 - HD2 HIS 80 14.16 +/- 2.00 2.573% * 0.2216% (0.87 1.0 1.00 0.02 0.02) = 0.007% HB3 ASP- 93 - HD2 HIS 80 15.01 +/- 4.57 3.235% * 0.0819% (0.32 1.0 1.00 0.02 0.02) = 0.003% QB MET 102 - HD2 HIS 80 19.98 +/- 6.20 2.061% * 0.1263% (0.50 1.0 1.00 0.02 0.02) = 0.003% QE LYS+ 99 - HD2 HIS 80 17.99 +/- 4.34 1.163% * 0.2153% (0.85 1.0 1.00 0.02 0.02) = 0.003% HB3 ASP- 6 - HD2 HIS 80 17.18 +/- 0.65 0.846% * 0.2082% (0.82 1.0 1.00 0.02 0.02) = 0.002% HB3 ASP- 70 - HD2 HIS 80 17.38 +/- 2.47 1.093% * 0.1359% (0.54 1.0 1.00 0.02 0.02) = 0.002% HB3 ASP- 75 - HD2 HIS 80 18.67 +/- 0.73 0.662% * 0.1456% (0.57 1.0 1.00 0.02 0.02) = 0.001% HB3 TYR 5 - HD2 HIS 80 15.17 +/- 1.10 1.353% * 0.0534% (0.21 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.19 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 = 6.28, residual support = 110.2: T HB2 GLN 49 - HD2 HIS 80 3.21 +/- 0.88 89.145% * 99.6800% (0.85 10.00 6.28 110.21) = 99.987% kept HB VAL 84 - HD2 HIS 80 9.19 +/- 1.31 7.757% * 0.1073% (0.91 1.00 0.02 0.02) = 0.009% HB3 TYR 22 - HD2 HIS 80 13.81 +/- 1.26 1.560% * 0.1102% (0.94 1.00 0.02 0.02) = 0.002% HG2 GLU- 19 - HD2 HIS 80 15.01 +/- 1.62 1.538% * 0.1026% (0.87 1.00 0.02 0.02) = 0.002% Distance limit 4.46 A violated in 0 structures by 0.01 A, kept. Peak 200 (1.63, 6.99, 117.72 ppm): 13 chemical-shift based assignments, quality = 0.635, support = 0.0813, residual support = 0.0587: HB2 ARG+ 47 - HD2 HIS 80 5.34 +/- 1.70 46.456% * 8.8788% (0.87 0.02 0.02) = 42.337% kept HB3 LYS+ 58 - HD2 HIS 80 10.01 +/- 1.33 12.804% * 23.0985% (0.20 0.22 0.15) = 30.356% kept QD LYS+ 92 - HD2 HIS 80 13.15 +/- 3.82 16.613% * 7.7017% (0.76 0.02 0.02) = 13.133% kept HB VAL 73 - HD2 HIS 80 13.25 +/- 1.53 4.248% * 8.8788% (0.87 0.02 0.02) = 3.871% kept HB2 LEU 7 - HD2 HIS 80 11.07 +/- 0.63 6.890% * 3.6099% (0.36 0.02 0.02) = 2.553% kept HD3 LYS+ 33 - HD2 HIS 80 16.11 +/- 2.38 2.261% * 9.0985% (0.89 0.02 0.02) = 2.111% kept HD3 LYS+ 34 - HD2 HIS 80 16.32 +/- 2.21 2.112% * 9.5969% (0.94 0.02 0.02) = 2.080% kept HG2 LYS+ 34 - HD2 HIS 80 16.04 +/- 2.37 2.074% * 9.5969% (0.94 0.02 0.02) = 2.043% kept HG LEU 7 - HD2 HIS 80 12.99 +/- 1.03 4.448% * 2.1414% (0.21 0.02 0.02) = 0.978% kept HB3 LEU 37 - HD2 HIS 80 18.13 +/- 1.99 1.703% * 2.1414% (0.21 0.02 0.02) = 0.374% kept QD LYS+ 119 - HD2 HIS 80 59.05 +/-11.88 0.105% * 6.2221% (0.61 0.02 0.02) = 0.067% QD LYS+ 120 - HD2 HIS 80 62.64 +/-12.63 0.081% * 7.3506% (0.72 0.02 0.02) = 0.061% QB LYS+ 118 - HD2 HIS 80 54.90 +/-12.69 0.207% * 1.6845% (0.17 0.02 0.02) = 0.036% Distance limit 4.78 A violated in 4 structures by 0.73 A, kept. Not enough support, support cutoff is 0.43 Peak unassigned. Peak 201 (0.70, 6.99, 117.72 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 1.8, residual support = 6.01: T QG1 VAL 82 - HD2 HIS 80 3.93 +/- 0.71 30.856% * 61.5078% (0.85 10.00 1.45 2.60) = 76.838% kept QG2 THR 10 - HD2 HIS 80 4.15 +/- 1.97 38.479% * 6.7740% (0.31 1.00 4.38 19.90) = 10.553% kept T QD1 LEU 57 - HD2 HIS 80 5.37 +/- 1.51 24.625% * 8.6327% (0.89 10.00 0.19 0.13) = 8.607% kept QD1 ILE 79 - HD2 HIS 80 7.29 +/- 0.95 4.365% * 22.4782% (0.89 1.00 5.03 47.84) = 3.972% kept QG2 VAL 73 - HD2 HIS 80 10.70 +/- 1.02 1.408% * 0.5181% (0.91 1.00 0.11 0.02) = 0.030% QG2 VAL 4 - HD2 HIS 80 17.81 +/- 1.07 0.266% * 0.0893% (0.89 1.00 0.02 0.02) = 0.001% Distance limit 3.30 A violated in 0 structures by 0.05 A, kept. Peak 202 (4.82, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.427, support = 2.69, residual support = 60.2: HA GLN 49 - HD2 HIS 80 5.21 +/- 0.99 42.359% * 25.0787% (0.42 2.16 110.21) = 41.713% kept HA THR 10 - HD2 HIS 80 6.57 +/- 1.09 25.758% * 29.6239% (0.39 2.78 19.90) = 29.962% kept HA ILE 79 - HD2 HIS 80 7.01 +/- 0.40 16.832% * 22.2459% (0.15 5.57 47.84) = 14.703% kept HA ASN 12 - HD2 HIS 80 7.67 +/- 0.99 15.051% * 23.0515% (0.82 1.03 9.02) = 13.623% kept Distance limit 4.94 A violated in 0 structures by 0.14 A, kept. Peak 203 (5.64, 6.99, 117.72 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 5.24, residual support = 97.7: HA HIS 80 - HD2 HIS 80 4.39 +/- 0.36 100.000% *100.0000% (0.93 5.24 97.69) = 100.000% kept Distance limit 4.75 A violated in 0 structures by 0.04 A, kept. Peak 204 (3.10, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.254, support = 2.44, residual support = 7.56: HB2 ASN 12 - HE1 HIS 80 7.37 +/- 2.95 76.630% * 61.1258% (0.18 2.81 9.02) = 83.755% kept HA VAL 73 - HE1 HIS 80 14.10 +/- 0.98 23.370% * 38.8742% (0.65 0.49 0.02) = 16.245% kept Distance limit 5.05 A violated in 10 structures by 2.54 A, kept. Peak 205 (0.70, 7.29, 137.88 ppm): 6 chemical-shift based assignments, quality = 0.59, support = 3.36, residual support = 14.5: QG2 THR 10 - HE1 HIS 80 4.44 +/- 1.30 40.143% * 21.8444% (0.29 5.24 19.90) = 43.292% kept QG1 VAL 82 - HE1 HIS 80 4.02 +/- 1.19 43.044% * 19.5992% (0.80 1.72 2.60) = 41.650% kept QD1 ILE 79 - HE1 HIS 80 8.93 +/- 0.99 4.886% * 41.4576% (0.85 3.44 47.84) = 10.000% kept QD1 LEU 57 - HE1 HIS 80 6.66 +/- 1.00 9.962% * 9.0348% (0.85 0.75 0.13) = 4.444% kept QG2 VAL 73 - HE1 HIS 80 12.30 +/- 1.15 1.579% * 7.8230% (0.87 0.64 0.02) = 0.610% kept QG2 VAL 4 - HE1 HIS 80 19.17 +/- 1.08 0.386% * 0.2409% (0.85 0.02 0.02) = 0.005% Distance limit 4.39 A violated in 0 structures by 0.02 A, kept. Peak 206 (1.07, 7.29, 137.88 ppm): 4 chemical-shift based assignments, quality = 0.865, support = 4.61, residual support = 26.9: QG2 THR 10 - HE1 HIS 80 4.44 +/- 1.30 56.945% * 58.1498% (0.87 1.00 5.24 19.90) = 74.781% kept QB ALA 81 - HE1 HIS 80 6.01 +/- 0.99 34.892% * 30.5211% (0.85 1.00 2.82 49.52) = 24.050% kept HB3 LEU 50 - HE1 HIS 80 11.22 +/- 1.28 4.821% * 9.4205% (0.75 1.00 0.99 11.64) = 1.026% kept T QD2 LEU 71 - HE1 HIS 80 13.08 +/- 2.07 3.342% * 1.9086% (0.75 10.00 0.02 0.02) = 0.144% kept Distance limit 4.75 A violated in 0 structures by 0.18 A, kept. Peak 207 (4.58, 7.29, 137.88 ppm): 3 chemical-shift based assignments, quality = 0.338, support = 0.02, residual support = 14.6: HB THR 10 - HE1 HIS 80 6.69 +/- 1.99 92.334% * 10.2392% (0.18 0.02 19.90) = 73.318% kept HA ASP- 105 - HE1 HIS 80 28.79 +/- 9.18 6.613% * 44.8804% (0.78 0.02 0.02) = 23.017% kept HA ASP- 112 - HE1 HIS 80 46.17 +/-11.22 1.053% * 44.8804% (0.78 0.02 0.02) = 3.665% kept Distance limit 4.00 A violated in 15 structures by 2.77 A, eliminated. Peak unassigned. Peak 208 (4.83, 7.29, 137.88 ppm): 5 chemical-shift based assignments, quality = 0.77, support = 4.15, residual support = 17.5: HA ASN 12 - HE1 HIS 80 6.08 +/- 2.55 39.012% * 51.2229% (0.89 4.51 9.02) = 64.812% kept HA THR 10 - HE1 HIS 80 6.49 +/- 1.75 30.375% * 28.3248% (0.62 3.63 19.90) = 27.904% kept HA GLN 49 - HE1 HIS 80 7.55 +/- 1.48 23.267% * 5.4854% (0.20 2.17 110.21) = 4.139% kept HA ILE 79 - HE1 HIS 80 8.84 +/- 0.50 6.495% * 14.9219% (0.31 3.85 47.84) = 3.144% kept HA ASP- 54 - HE1 HIS 80 17.11 +/- 1.13 0.851% * 0.0450% (0.18 0.02 0.02) = 0.001% Distance limit 3.87 A violated in 0 structures by 0.30 A, kept. Peak 209 (5.13, 7.29, 137.88 ppm): 4 chemical-shift based assignments, quality = 0.579, support = 3.57, residual support = 13.3: HA THR 11 - HE1 HIS 80 6.67 +/- 1.27 49.016% * 90.4007% (0.58 3.71 13.36) = 96.138% kept HA MET 46 - HE1 HIS 80 8.07 +/- 1.28 31.601% * 2.9365% (0.31 0.23 0.37) = 2.013% kept HA PHE 51 - HE1 HIS 80 10.69 +/- 0.65 13.107% * 6.3530% (0.85 0.18 26.10) = 1.807% kept HA LEU 7 - HE1 HIS 80 13.87 +/- 0.90 6.276% * 0.3098% (0.37 0.02 0.02) = 0.042% Distance limit 4.06 A violated in 14 structures by 1.98 A, kept. Peak 210 (5.65, 7.29, 137.88 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 3.56, residual support = 97.7: HA HIS 80 - HE1 HIS 80 5.39 +/- 0.33 100.000% *100.0000% (0.69 3.56 97.69) = 100.000% kept Distance limit 5.10 A violated in 0 structures by 0.30 A, kept. Peak 211 (7.00, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.799, support = 3.27, residual support = 96.6: O T HD2 HIS 80 - HE1 HIS 80 4.26 +/- 0.00 70.302% * 96.5553% (0.80 10.0 10.00 3.30 97.69) = 98.515% kept QE PHE 51 - HE1 HIS 80 5.81 +/- 0.55 29.698% * 3.4447% (0.47 1.0 1.00 1.22 26.10) = 1.485% kept Distance limit 4.15 A violated in 0 structures by 0.02 A, kept. Peak 212 (7.45, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.369, support = 0.178, residual support = 110.2: HE21 GLN 49 - HE1 HIS 80 3.44 +/- 0.33 99.959% * 92.2303% (0.37 0.18 110.21) = 99.997% kept HZ2 TRP 117 - HE1 HIS 80 61.17 +/-13.27 0.041% * 7.7697% (0.28 0.02 0.02) = 0.003% Distance limit 3.67 A violated in 0 structures by 0.06 A, kept. Peak 213 (8.07, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.91, residual support = 83.7: HN PHE 91 - QD PHE 91 2.86 +/- 0.53 81.196% * 97.5876% (0.57 4.91 83.71) = 99.948% kept HN THR 106 - QD PHE 91 23.31 +/- 8.06 16.200% * 0.1750% (0.25 0.02 0.02) = 0.036% HN ASP- 30 - QD PHE 91 17.18 +/- 3.22 0.698% * 0.6775% (0.97 0.02 0.02) = 0.006% HN ASP- 54 - QD PHE 91 19.22 +/- 3.38 0.476% * 0.6641% (0.95 0.02 0.02) = 0.004% HN LEU 35 - QD PHE 91 15.54 +/- 2.52 0.889% * 0.3417% (0.49 0.02 0.02) = 0.004% HN LEU 71 - QD PHE 91 18.67 +/- 2.94 0.470% * 0.3147% (0.45 0.02 0.02) = 0.002% HN VAL 114 - QD PHE 91 41.81 +/- 8.94 0.072% * 0.2395% (0.34 0.02 0.02) = 0.000% Distance limit 4.98 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 = 0.929, support = 3.01, residual support = 58.8: HA PHE 91 - QE PHE 91 4.77 +/- 0.52 37.442% * 53.4632% (0.95 1.00 4.16 83.71) = 70.157% kept T HA TYR 100 - QE PHE 91 15.13 +/- 7.57 20.719% * 35.3626% (0.92 10.00 0.28 0.02) = 25.679% kept HB THR 10 - QE PHE 91 11.58 +/- 3.58 10.627% * 6.9998% (0.69 1.00 0.75 0.76) = 2.607% kept T HA SER 45 - QE PHE 91 11.44 +/- 3.44 12.063% * 2.5085% (0.92 10.00 0.02 0.02) = 1.061% kept HB THR 11 - QE PHE 91 10.88 +/- 3.54 11.380% * 1.1035% (0.18 1.00 0.46 0.02) = 0.440% kept HA LYS+ 20 - QE PHE 91 18.40 +/- 4.54 4.632% * 0.2437% (0.90 1.00 0.02 0.02) = 0.040% HA THR 41 - QE PHE 91 16.16 +/- 3.24 2.618% * 0.1430% (0.53 1.00 0.02 0.02) = 0.013% HA PRO 23 - QE PHE 91 22.02 +/- 3.15 0.519% * 0.1758% (0.65 1.00 0.02 0.02) = 0.003% Distance limit 4.65 A violated in 0 structures by 0.13 A, kept. Peak 215 (4.54, 7.18, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 5.03, residual support = 81.7: HA PHE 91 - QD PHE 91 2.77 +/- 0.64 66.125% * 80.6097% (0.95 5.14 83.71) = 97.646% kept HA TYR 100 - QD PHE 91 14.22 +/- 6.56 9.998% * 9.7954% (0.92 0.64 0.02) = 1.794% kept HB THR 10 - QD PHE 91 11.41 +/- 2.89 3.031% * 8.5440% (0.69 0.75 0.76) = 0.474% kept HA SER 45 - QD PHE 91 10.62 +/- 3.32 11.239% * 0.3062% (0.92 0.02 0.02) = 0.063% HA THR 41 - QD PHE 91 15.44 +/- 3.45 3.002% * 0.1745% (0.53 0.02 0.02) = 0.010% HA LYS+ 20 - QD PHE 91 18.30 +/- 3.67 1.168% * 0.2975% (0.90 0.02 0.02) = 0.006% HB THR 11 - QD PHE 91 10.49 +/- 3.03 5.200% * 0.0581% (0.18 0.02 0.02) = 0.006% HA PRO 23 - QD PHE 91 21.93 +/- 2.59 0.236% * 0.2146% (0.65 0.02 0.02) = 0.001% Distance limit 4.25 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 = 0.726, support = 4.91, residual support = 83.7: O T HB2 PHE 91 - QD PHE 91 2.51 +/- 0.16 81.813% * 99.7098% (0.73 10.0 10.00 4.91 83.71) = 99.979% kept HD2 ARG+ 47 - QD PHE 91 8.36 +/- 3.58 13.979% * 0.0943% (0.69 1.0 1.00 0.02 0.02) = 0.016% HB2 ASN 12 - QD PHE 91 9.16 +/- 2.43 3.038% * 0.1231% (0.90 1.0 1.00 0.02 0.02) = 0.005% HE2 LYS+ 34 - QD PHE 91 18.61 +/- 3.49 0.347% * 0.0515% (0.38 1.0 1.00 0.02 0.02) = 0.000% HB2 TYR 107 - QD PHE 91 26.01 +/- 7.35 0.823% * 0.0212% (0.15 1.0 1.00 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.607, support = 4.81, residual support = 83.2: O T HB3 PHE 91 - QD PHE 91 2.46 +/- 0.16 82.288% * 89.3176% (0.61 10.0 10.00 4.84 83.71) = 99.371% kept HD3 ARG+ 47 - QD PHE 91 8.82 +/- 3.62 13.777% * 1.9477% (0.90 1.0 1.00 0.29 0.02) = 0.363% kept T HB2 TYR 100 - QD PHE 91 15.31 +/- 6.00 2.303% * 8.4529% (0.57 1.0 10.00 0.20 0.02) = 0.263% kept HE2 LYS+ 32 - QD PHE 91 13.41 +/- 3.85 1.337% * 0.1359% (0.92 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 52 - QD PHE 91 18.08 +/- 2.92 0.295% * 0.1460% (0.99 1.0 1.00 0.02 0.02) = 0.001% Distance limit 4.03 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 = 0.724, support = 3.68, residual support = 77.8: HB2 PHE 91 - QE PHE 91 4.49 +/- 0.04 51.763% * 86.0246% (0.73 3.91 83.71) = 92.905% kept HD2 ARG+ 47 - QE PHE 91 8.62 +/- 3.81 25.241% * 13.1111% (0.69 0.63 0.02) = 6.905% kept HB2 ASN 12 - QE PHE 91 9.91 +/- 2.93 15.071% * 0.5434% (0.90 0.02 0.02) = 0.171% kept HB2 TYR 107 - QE PHE 91 26.90 +/- 7.94 6.538% * 0.0935% (0.15 0.02 0.02) = 0.013% HE2 LYS+ 34 - QE PHE 91 19.08 +/- 3.86 1.387% * 0.2274% (0.38 0.02 0.02) = 0.007% Distance limit 4.50 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 = 0.456, support = 3.47, residual support = 70.8: HB3 PHE 91 - QE PHE 91 4.47 +/- 0.04 56.283% * 62.2064% (0.38 4.02 83.71) = 84.580% kept HD3 ARG+ 47 - QE PHE 91 9.05 +/- 3.77 23.335% * 13.7978% (1.00 0.34 0.02) = 7.778% kept HB2 TYR 100 - QE PHE 91 16.15 +/- 7.11 13.959% * 22.4161% (0.80 0.68 0.02) = 7.559% kept HE2 LYS+ 32 - QE PHE 91 13.99 +/- 3.49 3.483% * 0.5994% (0.73 0.02 0.02) = 0.050% HB2 ASP- 52 - QE PHE 91 17.69 +/- 3.34 1.306% * 0.7966% (0.97 0.02 0.02) = 0.025% HE2 LYS+ 58 - QE PHE 91 16.57 +/- 3.72 1.633% * 0.1838% (0.22 0.02 0.02) = 0.007% Distance limit 4.53 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 = 0.47, support = 2.57, residual support = 13.6: HB2 ASP- 90 - QE PHE 91 5.12 +/- 1.40 44.773% * 39.5780% (0.22 3.38 20.33) = 64.794% kept QG MET 18 - QE PHE 91 13.64 +/- 4.60 16.532% * 56.1704% (0.95 1.13 1.15) = 33.954% kept HB3 ASP- 93 - QE PHE 91 9.24 +/- 1.74 8.149% * 2.6340% (0.38 0.13 0.02) = 0.785% kept HB3 ASP- 44 - QE PHE 91 14.39 +/- 3.94 11.975% * 0.5540% (0.53 0.02 0.02) = 0.243% kept HB3 HIS 80 - QE PHE 91 10.82 +/- 3.58 17.459% * 0.3250% (0.31 0.02 0.02) = 0.208% kept HB3 TYR 5 - QE PHE 91 19.65 +/- 3.05 0.680% * 0.5540% (0.53 0.02 0.02) = 0.014% HB3 ASP- 75 - QE PHE 91 22.94 +/- 3.23 0.433% * 0.1844% (0.18 0.02 0.02) = 0.003% Distance limit 5.08 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 = 0.723, support = 1.01, residual support = 0.778: HG3 GLN 49 - QE PHE 91 10.31 +/- 3.93 18.224% * 23.7117% (0.98 0.68 0.74) = 31.413% kept QB LYS+ 99 - QE PHE 91 12.49 +/- 5.22 16.850% * 24.6154% (0.49 1.43 0.92) = 30.152% kept QB MET 18 - QE PHE 91 13.74 +/- 4.11 11.163% * 28.4633% (0.65 1.24 1.15) = 23.098% kept HB VAL 97 - QE PHE 91 12.39 +/- 3.49 9.821% * 17.2590% (0.80 0.61 0.02) = 12.322% kept QG MET 96 - QE PHE 91 12.14 +/- 2.79 10.423% * 2.5036% (0.87 0.08 0.02) = 1.897% kept HB2 GLN 56 - QE PHE 91 15.27 +/- 4.72 4.712% * 1.9805% (0.45 0.12 0.02) = 0.678% kept HG3 GLU- 60 - QE PHE 91 10.80 +/- 3.88 16.948% * 0.1400% (0.20 0.02 0.02) = 0.172% kept HB ILE 79 - QE PHE 91 14.35 +/- 3.18 4.061% * 0.3444% (0.49 0.02 0.02) = 0.102% kept HB VAL 38 - QE PHE 91 16.50 +/- 3.67 4.623% * 0.2909% (0.41 0.02 0.02) = 0.098% HB2 LEU 31 - QE PHE 91 16.63 +/- 3.03 2.987% * 0.2909% (0.41 0.02 0.02) = 0.063% HB VAL 114 - QE PHE 91 43.18 +/- 9.36 0.187% * 0.4006% (0.57 0.02 0.02) = 0.005% Distance limit 5.33 A violated in 6 structures by 1.15 A, kept. Peak 223 (1.66, 7.28, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.688, support = 0.848, residual support = 4.05: QD LYS+ 92 - QE PHE 91 7.99 +/- 1.21 30.533% * 43.1068% (0.53 1.14 7.21) = 51.070% kept QD LYS+ 99 - QE PHE 91 12.68 +/- 5.21 24.088% * 42.3419% (0.97 0.61 0.92) = 39.576% kept HB2 ARG+ 47 - QE PHE 91 8.97 +/- 3.17 28.529% * 7.9708% (0.38 0.29 0.02) = 8.823% kept HB2 LEU 7 - QE PHE 91 16.30 +/- 3.40 4.552% * 1.3294% (0.92 0.02 0.02) = 0.235% kept HG LEU 7 - QE PHE 91 18.03 +/- 3.47 3.099% * 1.4369% (1.00 0.02 0.02) = 0.173% kept HD3 LYS+ 34 - QE PHE 91 18.34 +/- 3.74 5.174% * 0.2522% (0.18 0.02 0.02) = 0.051% HG2 LYS+ 34 - QE PHE 91 18.61 +/- 3.47 3.356% * 0.3206% (0.22 0.02 0.02) = 0.042% QB LYS+ 118 - QE PHE 91 46.67 +/-10.05 0.336% * 1.4369% (1.00 0.02 0.02) = 0.019% QD LYS+ 119 - QE PHE 91 50.42 +/- 9.45 0.184% * 0.9892% (0.69 0.02 0.02) = 0.007% QD LYS+ 120 - QE PHE 91 53.41 +/-10.12 0.148% * 0.8153% (0.57 0.02 0.02) = 0.005% Distance limit 5.20 A violated in 8 structures by 1.23 A, kept. Peak 224 (0.88, 7.28, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.765, support = 0.526, residual support = 0.597: QG2 THR 10 - QE PHE 91 8.56 +/- 2.92 39.377% * 52.6497% (0.82 0.57 0.76) = 75.471% kept QD1 LEU 50 - QE PHE 91 13.58 +/- 2.74 14.154% * 32.6017% (0.53 0.54 0.13) = 16.799% kept QG2 VAL 38 - QE PHE 91 13.51 +/- 3.95 19.089% * 9.7079% (0.84 0.10 0.02) = 6.746% kept QD1 LEU 7 - QE PHE 91 14.41 +/- 2.86 9.096% * 1.7437% (0.76 0.02 0.02) = 0.577% kept QD2 LEU 37 - QE PHE 91 15.89 +/- 3.08 8.990% * 0.5689% (0.25 0.02 0.02) = 0.186% kept QD1 LEU 68 - QE PHE 91 15.51 +/- 2.84 8.277% * 0.4515% (0.20 0.02 0.02) = 0.136% kept QG1 VAL 114 - QE PHE 91 35.86 +/- 8.00 1.015% * 2.2766% (1.00 0.02 0.02) = 0.084% Distance limit 5.45 A violated in 12 structures by 2.53 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 225 (0.71, 7.28, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.532, support = 1.14, residual support = 1.75: QG1 VAL 82 - QE PHE 91 6.56 +/- 2.67 31.048% * 50.4542% (0.45 1.53 2.52) = 64.226% kept QD1 LEU 57 - QE PHE 91 8.89 +/- 3.68 20.804% * 25.3132% (0.90 0.38 0.21) = 21.591% kept QG2 THR 10 - QE PHE 91 8.56 +/- 2.92 19.443% * 14.8091% (0.36 0.57 0.76) = 11.805% kept QG2 ILE 48 - QE PHE 91 11.17 +/- 2.35 7.669% * 5.1083% (0.22 0.31 0.02) = 1.606% kept QD1 ILE 79 - QE PHE 91 12.03 +/- 2.87 6.053% * 1.3167% (0.90 0.02 0.02) = 0.327% kept QG2 VAL 73 - QE PHE 91 14.66 +/- 2.49 3.712% * 1.2736% (0.87 0.02 0.02) = 0.194% kept QD2 LEU 35 - QE PHE 91 13.10 +/- 2.50 9.576% * 0.4082% (0.28 0.02 0.02) = 0.160% kept QG2 VAL 4 - QE PHE 91 20.47 +/- 2.94 1.695% * 1.3167% (0.90 0.02 0.02) = 0.092% Distance limit 4.82 A violated in 9 structures by 1.35 A, kept. Peak 226 (2.57, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.392, support = 3.85, residual support = 15.6: HB2 ASP- 90 - QD PHE 91 4.09 +/- 1.02 49.949% * 46.0156% (0.22 4.75 20.33) = 75.331% kept QG MET 18 - QD PHE 91 13.58 +/- 3.79 14.290% * 49.2069% (0.95 1.19 1.15) = 23.046% kept HB3 ASP- 93 - QD PHE 91 7.57 +/- 1.12 11.851% * 3.4395% (0.38 0.21 0.02) = 1.336% kept HB3 ASP- 44 - QD PHE 91 13.55 +/- 3.76 12.017% * 0.4583% (0.53 0.02 0.02) = 0.180% kept HB3 HIS 80 - QD PHE 91 11.04 +/- 2.71 10.853% * 0.2689% (0.31 0.02 0.02) = 0.096% HB3 TYR 5 - QD PHE 91 19.68 +/- 2.41 0.634% * 0.4583% (0.53 0.02 0.02) = 0.010% HB3 ASP- 75 - QD PHE 91 23.16 +/- 2.61 0.406% * 0.1526% (0.18 0.02 0.02) = 0.002% 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 = 0.665, support = 0.7, residual support = 0.534: QG2 THR 10 - QD PHE 91 8.37 +/- 2.36 21.717% * 31.1028% (0.78 0.71 0.76) = 50.544% kept QG1 VAL 84 - QD PHE 91 7.64 +/- 3.09 27.094% * 11.5686% (0.28 0.75 0.53) = 23.454% kept QD1 LEU 50 - QD PHE 91 13.78 +/- 2.30 6.028% * 41.4134% (0.95 0.79 0.13) = 18.680% kept QG2 VAL 38 - QD PHE 91 13.11 +/- 3.83 6.073% * 5.9513% (0.38 0.29 0.02) = 2.704% kept QD1 ILE 9 - QD PHE 91 12.18 +/- 3.04 8.620% * 3.3887% (0.34 0.18 0.02) = 2.186% kept QG2 ILE 9 - QD PHE 91 11.19 +/- 2.86 6.804% * 3.0238% (0.25 0.22 0.02) = 1.539% kept QD1 LEU 7 - QD PHE 91 14.43 +/- 2.19 3.807% * 1.1071% (1.00 0.02 0.02) = 0.315% kept QG2 VAL 39 - QD PHE 91 11.60 +/- 3.94 13.871% * 0.2470% (0.22 0.02 0.02) = 0.256% kept QD1 LEU 68 - QD PHE 91 15.43 +/- 2.55 3.005% * 0.6730% (0.61 0.02 0.02) = 0.151% kept QD2 LEU 37 - QD PHE 91 15.30 +/- 3.13 2.523% * 0.7622% (0.69 0.02 0.02) = 0.144% kept QG1 VAL 114 - QD PHE 91 35.37 +/- 7.42 0.459% * 0.7622% (0.69 0.02 0.02) = 0.026% Distance limit 5.26 A violated in 7 structures by 0.99 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 228 (0.71, 7.18, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.527, support = 1.09, residual support = 1.73: QG1 VAL 82 - QD PHE 91 6.09 +/- 2.41 33.020% * 46.9352% (0.45 1.44 2.52) = 62.854% kept QD1 LEU 57 - QD PHE 91 9.16 +/- 3.44 20.031% * 25.7829% (0.90 0.39 0.21) = 20.946% kept QG2 THR 10 - QD PHE 91 8.37 +/- 2.36 18.673% * 18.5372% (0.36 0.71 0.76) = 14.038% kept QG2 ILE 48 - QD PHE 91 11.03 +/- 2.11 8.028% * 4.4651% (0.22 0.28 0.02) = 1.454% kept QD1 ILE 79 - QD PHE 91 12.06 +/- 2.23 5.467% * 1.3058% (0.90 0.02 0.02) = 0.290% kept QG2 VAL 73 - QD PHE 91 14.70 +/- 2.25 3.469% * 1.2630% (0.87 0.02 0.02) = 0.178% kept QD2 LEU 35 - QD PHE 91 12.80 +/- 2.22 9.796% * 0.4048% (0.28 0.02 0.02) = 0.161% kept QG2 VAL 4 - QD PHE 91 20.39 +/- 2.39 1.516% * 1.3058% (0.90 0.02 0.02) = 0.080% Distance limit 5.09 A violated in 6 structures by 0.93 A, kept. Peak 229 (2.04, 7.18, 131.93 ppm): 13 chemical-shift based assignments, quality = 0.89, support = 0.991, residual support = 0.721: HG3 GLN 49 - QD PHE 91 10.43 +/- 3.45 14.855% * 29.7945% (0.98 1.17 0.74) = 37.413% kept QB LYS+ 99 - QD PHE 91 11.51 +/- 4.53 15.029% * 19.5929% (0.73 1.04 0.92) = 24.890% kept QB MET 18 - QD PHE 91 13.69 +/- 3.38 8.557% * 25.4912% (0.87 1.13 1.15) = 18.438% kept HB VAL 97 - QD PHE 91 11.05 +/- 2.95 9.398% * 12.3234% (0.97 0.49 0.02) = 9.790% kept QG MET 96 - QD PHE 91 10.91 +/- 2.55 9.692% * 10.5878% (0.99 0.41 0.02) = 8.674% kept HG3 GLU- 60 - QD PHE 91 10.68 +/- 3.53 14.996% * 0.1947% (0.38 0.02 0.02) = 0.247% kept HB2 GLN 56 - QD PHE 91 15.87 +/- 4.31 3.609% * 0.7863% (0.25 0.12 0.02) = 0.240% kept HG3 MET 46 - QD PHE 91 10.28 +/- 2.26 11.730% * 0.1155% (0.22 0.02 0.02) = 0.115% kept HB ILE 79 - QD PHE 91 14.39 +/- 2.37 3.353% * 0.3767% (0.73 0.02 0.02) = 0.107% kept HB VAL 38 - QD PHE 91 15.98 +/- 3.54 4.177% * 0.1155% (0.22 0.02 0.02) = 0.041% HB2 LEU 31 - QD PHE 91 16.34 +/- 2.65 2.406% * 0.1155% (0.22 0.02 0.02) = 0.023% HB3 LYS+ 34 - QD PHE 91 17.53 +/- 2.42 2.001% * 0.0908% (0.18 0.02 0.02) = 0.015% HB VAL 114 - QD PHE 91 42.59 +/- 8.66 0.198% * 0.4153% (0.80 0.02 0.02) = 0.007% Distance limit 5.45 A violated in 5 structures by 0.80 A, kept. Peak 230 (1.86, 7.18, 131.93 ppm): 12 chemical-shift based assignments, quality = 0.562, support = 1.35, residual support = 1.44: QB GLU- 89 - QD PHE 91 4.05 +/- 1.41 42.323% * 21.2075% (0.41 1.45 1.24) = 45.712% kept HB VAL 82 - QD PHE 91 7.66 +/- 2.80 14.736% * 40.2790% (0.73 1.56 2.52) = 30.229% kept QB GLU- 98 - QD PHE 91 10.22 +/- 4.50 21.504% * 20.9641% (0.65 0.91 0.51) = 22.960% kept HG3 PRO 17 - QD PHE 91 15.37 +/- 3.95 1.076% * 5.8671% (0.76 0.22 0.02) = 0.321% kept HB2 LEU 50 - QD PHE 91 14.59 +/- 2.75 0.829% * 4.8609% (0.20 0.69 0.13) = 0.205% kept QB GLU- 60 - QD PHE 91 9.74 +/- 2.91 5.468% * 0.6733% (0.95 0.02 0.02) = 0.188% kept HB2 LYS+ 58 - QD PHE 91 16.15 +/- 3.46 0.708% * 4.2889% (0.99 0.12 0.02) = 0.155% kept HB VAL 39 - QD PHE 91 14.11 +/- 4.11 5.120% * 0.3465% (0.49 0.02 0.02) = 0.090% QB LYS+ 32 - QD PHE 91 12.04 +/- 2.88 3.195% * 0.5169% (0.73 0.02 0.02) = 0.084% QB GLU- 101 - QD PHE 91 14.37 +/- 5.54 4.629% * 0.1979% (0.28 0.02 0.02) = 0.047% HB2 LYS+ 69 - QD PHE 91 22.23 +/- 2.45 0.244% * 0.6571% (0.92 0.02 0.02) = 0.008% HG3 GLU- 3 - QD PHE 91 24.89 +/- 2.52 0.168% * 0.1409% (0.20 0.02 0.02) = 0.001% Distance limit 5.09 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 = 0.599, support = 1.15, residual support = 1.48: HB VAL 82 - QE PHE 91 8.07 +/- 3.10 16.004% * 40.8358% (0.73 1.48 2.52) = 37.151% kept QB GLU- 89 - QE PHE 91 4.59 +/- 1.57 37.274% * 15.6541% (0.41 1.00 1.24) = 33.170% kept QB GLU- 98 - QE PHE 91 11.42 +/- 5.06 19.290% * 24.0869% (0.65 0.98 0.51) = 26.413% kept HG3 PRO 17 - QE PHE 91 15.13 +/- 4.76 4.576% * 7.2447% (0.76 0.25 0.02) = 1.885% kept QB GLU- 101 - QE PHE 91 15.27 +/- 6.26 6.120% * 0.9285% (0.28 0.09 0.02) = 0.323% kept HB2 LEU 50 - QE PHE 91 14.45 +/- 3.18 1.342% * 4.0723% (0.20 0.54 0.13) = 0.311% kept HB2 LYS+ 58 - QE PHE 91 15.83 +/- 3.68 1.119% * 4.6913% (0.99 0.12 0.02) = 0.298% kept QB GLU- 60 - QE PHE 91 9.76 +/- 3.32 6.462% * 0.7171% (0.95 0.02 0.02) = 0.263% kept HB VAL 39 - QE PHE 91 14.72 +/- 3.89 5.417% * 0.3690% (0.49 0.02 0.02) = 0.114% kept QB LYS+ 32 - QE PHE 91 12.46 +/- 2.73 1.931% * 0.5505% (0.73 0.02 0.02) = 0.060% HB2 LYS+ 69 - QE PHE 91 22.17 +/- 2.71 0.271% * 0.6998% (0.92 0.02 0.02) = 0.011% HG3 GLU- 3 - QE PHE 91 24.83 +/- 3.03 0.194% * 0.1500% (0.20 0.02 0.02) = 0.002% Distance limit 5.16 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 = 0.755, support = 0.02, residual support = 0.02: HB3 LYS+ 58 - QD PHE 91 15.62 +/- 3.24 18.287% * 27.3208% (0.99 0.02 0.02) = 31.224% kept HG12 ILE 79 - QD PHE 91 15.09 +/- 2.35 15.661% * 27.6715% (1.00 0.02 0.02) = 27.082% kept HG2 ARG+ 78 - QD PHE 91 14.95 +/- 3.26 19.334% * 13.4991% (0.49 0.02 0.02) = 16.311% kept HG13 ILE 9 - QD PHE 91 14.41 +/- 3.64 21.835% * 10.4085% (0.38 0.02 0.02) = 14.203% kept HB2 LYS+ 21 - QD PHE 91 21.38 +/- 3.37 5.774% * 16.8210% (0.61 0.02 0.02) = 6.070% kept QG LYS+ 33 - QD PHE 91 15.33 +/- 2.82 19.110% * 4.2791% (0.15 0.02 0.02) = 5.110% kept Distance limit 5.41 A violated in 18 structures by 4.99 A, eliminated. Peak unassigned. Peak 233 (2.26, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 0.521, residual support = 0.575: HB VAL 84 - QD PHE 91 8.61 +/- 3.48 37.739% * 42.8473% (1.00 0.54 0.53) = 57.230% kept HB2 GLN 49 - QD PHE 91 10.51 +/- 2.70 24.739% * 41.6771% (0.98 0.54 0.74) = 36.491% kept HG2 GLU- 19 - QD PHE 91 18.41 +/- 4.13 12.093% * 13.6028% (0.80 0.22 0.02) = 5.822% kept HG2 MET 46 - QD PHE 91 10.33 +/- 2.42 21.438% * 0.3117% (0.20 0.02 0.02) = 0.237% kept HB3 TYR 22 - QD PHE 91 18.15 +/- 2.47 3.991% * 1.5611% (0.99 0.02 0.02) = 0.220% kept Distance limit 5.50 A violated in 8 structures by 1.60 A, kept. Not enough total support, support cutoff is 0.86 Peak unassigned. Peak 234 (4.20, 7.18, 131.93 ppm): 9 chemical-shift based assignments, quality = 0.817, support = 1.54, residual support = 5.82: HA LYS+ 92 - QD PHE 91 5.39 +/- 0.67 42.028% * 62.6775% (0.84 1.84 7.21) = 79.040% kept HA LYS+ 99 - QD PHE 91 12.44 +/- 5.66 25.419% * 16.7721% (0.84 0.49 0.92) = 12.792% kept HA THR 85 - QD PHE 91 9.69 +/- 3.49 20.175% * 8.6241% (0.69 0.31 0.02) = 5.221% kept HB THR 85 - QD PHE 91 10.83 +/- 3.32 10.519% * 9.2319% (0.49 0.46 0.02) = 2.914% kept HA1 GLY 76 - QD PHE 91 21.38 +/- 2.70 0.756% * 0.7549% (0.92 0.02 0.02) = 0.017% HA THR 2 - QD PHE 91 27.02 +/- 3.01 0.328% * 0.7736% (0.95 0.02 0.02) = 0.008% HB THR 2 - QD PHE 91 29.31 +/- 2.93 0.253% * 0.6831% (0.84 0.02 0.02) = 0.005% HA GLU- 3 - QD PHE 91 25.88 +/- 2.62 0.381% * 0.2039% (0.25 0.02 0.02) = 0.002% HA ALA 116 - QD PHE 91 47.51 +/- 9.61 0.142% * 0.2790% (0.34 0.02 0.02) = 0.001% Distance limit 5.32 A violated in 0 structures by 0.05 A, kept. Peak 235 (4.42, 6.78, 118.33 ppm): 18 chemical-shift based assignments, quality = 0.963, support = 2.5, residual support = 74.7: HA TYR 107 - QE TYR 107 4.19 +/- 0.04 55.454% * 94.1780% (0.97 2.51 75.04) = 99.617% kept HA SER 113 - QE TYR 107 17.37 +/- 4.07 12.492% * 0.7784% (1.00 0.02 0.02) = 0.185% kept HA SER 103 - QE TYR 107 11.81 +/- 1.52 3.599% * 0.7630% (0.98 0.02 0.02) = 0.052% HA SER 103 - QE TYR 100 10.84 +/- 2.07 6.986% * 0.3137% (0.40 0.02 0.02) = 0.042% HA GLN 56 - QE TYR 107 33.52 +/-12.23 3.626% * 0.5347% (0.69 0.02 0.02) = 0.037% HA1 GLY 59 - QE TYR 107 31.18 +/-10.33 1.293% * 0.5653% (0.73 0.02 0.02) = 0.014% HB THR 42 - QE TYR 100 17.59 +/- 6.01 2.235% * 0.3088% (0.40 0.02 0.02) = 0.013% HA ASP- 30 - QE TYR 107 28.77 +/- 8.73 4.433% * 0.1201% (0.15 0.02 0.02) = 0.010% HB THR 42 - QE TYR 107 26.80 +/- 7.52 0.552% * 0.7513% (0.97 0.02 0.02) = 0.008% HA TYR 77 - QE TYR 107 33.35 +/-11.69 1.011% * 0.2403% (0.31 0.02 0.02) = 0.005% HA ASP- 30 - QE TYR 100 20.07 +/- 6.83 4.500% * 0.0494% (0.06 0.02 0.02) = 0.004% HA TYR 107 - QE TYR 100 20.63 +/- 3.38 0.598% * 0.3088% (0.40 0.02 0.02) = 0.004% HA TYR 77 - QE TYR 100 25.22 +/- 6.74 1.374% * 0.0988% (0.13 0.02 0.02) = 0.003% HA1 GLY 59 - QE TYR 100 23.50 +/- 4.55 0.564% * 0.2324% (0.30 0.02 0.02) = 0.002% HA GLN 56 - QE TYR 100 25.83 +/- 6.31 0.459% * 0.2198% (0.28 0.02 0.02) = 0.002% HA ASP- 70 - QE TYR 107 33.77 +/-10.83 0.424% * 0.1541% (0.20 0.02 0.02) = 0.001% HA SER 113 - QE TYR 100 35.70 +/- 5.34 0.107% * 0.3200% (0.41 0.02 0.02) = 0.001% HA ASP- 70 - QE TYR 100 27.02 +/- 4.94 0.293% * 0.0633% (0.08 0.02 0.02) = 0.000% Distance limit 4.80 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 = 7.53: HA TRP 117 - HD1 TRP 117 2.75 +/- 0.73 98.990% * 96.8483% (1.00 0.99 7.53) = 99.993% kept HA ASP- 112 - HD1 TRP 117 17.79 +/- 1.83 0.808% * 0.6693% (0.34 0.02 0.02) = 0.006% HA THR 42 - HD1 TRP 117 57.49 +/-12.90 0.057% * 1.4248% (0.73 0.02 0.02) = 0.001% HA ASP- 105 - HD1 TRP 117 38.68 +/- 5.44 0.100% * 0.6693% (0.34 0.02 0.02) = 0.001% HA ASP- 15 - HD1 TRP 117 60.65 +/-12.63 0.045% * 0.3883% (0.20 0.02 0.02) = 0.000% Distance limit 4.85 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 = 7.53: O QB TRP 117 - HD1 TRP 117 3.02 +/- 0.19 100.000% *100.0000% (0.90 10.0 1.55 7.53) = 100.000% kept Distance limit 3.93 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 = 0.77, support = 1.49, residual support = 5.17: T QG2 THR 10 - QE PHE 16 7.61 +/- 2.01 20.138% * 91.5633% (0.83 10.00 1.43 1.83) = 80.211% kept QG2 THR 14 - QE PHE 16 3.55 +/- 1.30 63.989% * 7.0082% (0.53 1.00 1.73 18.99) = 19.508% kept T HG3 ARG+ 78 - QE PHE 16 10.19 +/- 2.00 5.914% * 0.9974% (0.65 10.00 0.02 0.02) = 0.257% kept HB3 LYS+ 20 - QE PHE 16 9.28 +/- 1.71 7.383% * 0.0526% (0.34 1.00 0.02 0.02) = 0.017% HB3 LEU 68 - QE PHE 16 18.17 +/- 1.38 0.642% * 0.0997% (0.65 1.00 0.02 0.02) = 0.003% HG2 ARG+ 74 - QE PHE 16 19.69 +/- 1.67 0.493% * 0.0811% (0.53 1.00 0.02 0.02) = 0.002% HB3 LEU 57 - QE PHE 16 16.70 +/- 1.81 0.805% * 0.0476% (0.31 1.00 0.02 0.02) = 0.002% QG2 THR 2 - QE PHE 16 19.95 +/- 1.60 0.466% * 0.0750% (0.49 1.00 0.02 0.02) = 0.002% QG2 THR 111 - QE PHE 16 32.95 +/- 8.03 0.170% * 0.0750% (0.49 1.00 0.02 0.02) = 0.001% Distance limit 5.26 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 : 65 with multiple volume contributions : 125 eliminated by violation filter : 15 Peaks: selected : 220 without assignment : 29 with assignment : 191 with unique assignment : 82 with multiple assignment : 109 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 : 170 Atoms with eliminated volume contribution > 2.5: QD TYR 77 3.0 QE TYR 77 4.0 QD PHE 91 3.0