- candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 violation=0.1 Peak 2 (9.32, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3 (9.05, 1.10, 22.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4 (8.81, -0.03, 22.36 ppm): 4 chemical-shift based assignments, quality = 0.0576, support = 0.749, residual support = 4.11: HN SER 69 - QD1 LEU 74 5.09 +/- 0.89 99.025% * 68.1724% (0.06 0.75 4.11) = 99.843% kept HN LYS+ 32 - QD1 LEU 74 11.89 +/- 1.00 0.702% * 11.1455% (0.35 0.02 0.02) = 0.116% HN LYS+ 60 - QD1 LEU 74 16.09 +/- 2.31 0.157% * 9.0043% (0.29 0.02 0.02) = 0.021% HN ASN 57 - QD1 LEU 74 17.03 +/- 2.59 0.115% * 11.6779% (0.37 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 7 structures by 0.13 A, kept. Peak 5 (8.60, 1.38, 22.40 ppm): 4 chemical-shift based assignments, quality = 0.563, support = 2.28, residual support = 7.56: HN THR 39 - QG2 THR 39 3.15 +/- 0.71 99.881% * 97.1424% (0.56 2.28 7.56) = 99.999% kept HN VAL 73 - QG2 THR 39 12.14 +/- 1.62 0.092% * 0.5640% (0.37 0.02 0.02) = 0.001% HN LYS+ 20 - QG2 THR 39 14.03 +/- 1.06 0.022% * 1.5029% (0.99 0.02 0.02) = 0.000% HN VAL 80 - QG2 THR 39 19.40 +/- 2.86 0.006% * 0.7907% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 6 (8.47, -0.03, 22.34 ppm): 5 chemical-shift based assignments, quality = 0.211, support = 3.92, residual support = 92.6: HN LEU 74 - QD1 LEU 74 3.29 +/- 0.91 99.398% * 96.7521% (0.21 3.92 92.65) = 99.996% kept HN GLU- 18 - QD1 LEU 74 10.96 +/- 1.82 0.427% * 0.5687% (0.24 0.02 0.02) = 0.003% HN LYS+ 113 - QD1 LEU 74 12.93 +/- 1.80 0.125% * 0.8409% (0.36 0.02 0.02) = 0.001% HN GLU- 107 - QD1 LEU 74 14.29 +/- 2.10 0.042% * 0.9191% (0.39 0.02 0.02) = 0.000% HN GLY 92 - QD1 LEU 74 17.63 +/- 1.80 0.008% * 0.9191% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 7 (7.34, 4.28, 63.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (7.33, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (7.21, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (7.07, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.293, support = 2.0, residual support = 19.7: T QD TYR 83 - QD1 LEU 74 4.57 +/- 0.88 74.817% * 99.6896% (0.29 2.00 19.73) = 99.895% kept QE PHE 21 - QD1 LEU 74 6.09 +/- 1.31 25.183% * 0.3104% (0.09 0.02 0.02) = 0.105% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 11 (7.02, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 12 (6.90, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (6.73, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 14 (4.84, 4.05, 63.83 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA MET 97 - HB3 SER 77 16.91 +/- 2.83 34.393% * 14.3829% (0.22 0.02 0.02) = 32.741% HA MET 97 - HB2 SER 49 19.64 +/- 1.24 13.286% * 30.7918% (0.46 0.02 0.02) = 27.077% HA THR 96 - HB3 SER 77 17.12 +/- 1.98 28.907% * 11.5425% (0.17 0.02 0.02) = 22.084% HA THR 96 - HB2 SER 49 21.97 +/- 0.97 6.772% * 24.7110% (0.37 0.02 0.02) = 11.076% HA GLU- 107 - HB3 SER 77 19.73 +/- 3.13 15.499% * 5.9130% (0.09 0.02 0.02) = 6.065% HA GLU- 107 - HB2 SER 49 32.49 +/- 4.08 1.143% * 12.6589% (0.19 0.02 0.02) = 0.957% Peak unassigned. Peak 15 (4.83, 3.86, 63.83 ppm): 9 chemical-shift based assignments, quality = 0.166, support = 0.0102, residual support = 0.0102: HA GLU- 107 - HA VAL 125 15.41 +/- 3.65 27.544% * 20.0554% (0.32 0.02 0.02) = 51.213% kept HA MET 97 - HA VAL 125 21.19 +/- 3.39 4.765% * 37.3645% (0.60 0.02 0.02) = 16.505% HA MET 97 - HB3 SER 77 16.91 +/- 2.83 15.805% * 5.6805% (0.09 0.02 0.02) = 8.323% HA MET 97 - HB3 SER 88 18.61 +/- 1.93 7.490% * 10.4417% (0.17 0.02 0.02) = 7.251% HA THR 96 - HB3 SER 88 15.90 +/- 1.73 19.150% * 3.4757% (0.06 0.02 0.02) = 6.171% HA THR 96 - HA VAL 125 20.93 +/- 2.93 4.756% * 12.4376% (0.20 0.02 0.02) = 5.484% HA THR 96 - HB3 SER 77 17.12 +/- 1.98 12.034% * 1.8909% (0.03 0.02 0.02) = 2.109% HA GLU- 107 - HB3 SER 77 19.73 +/- 3.13 6.118% * 3.0490% (0.05 0.02 0.02) = 1.729% HA GLU- 107 - HB3 SER 88 23.53 +/- 3.26 2.337% * 5.6046% (0.09 0.02 0.02) = 1.215% Distance limit 5.50 A violated in 20 structures by 9.91 A, eliminated. Peak unassigned. Peak 16 (4.79, 1.38, 22.41 ppm): 4 chemical-shift based assignments, quality = 0.545, support = 0.0111, residual support = 0.0111: HA LYS+ 113 - QG2 THR 39 20.50 +/- 2.06 42.403% * 33.2411% (0.98 0.02 0.02) = 55.418% kept HA ASP- 115 - QG2 THR 39 23.98 +/- 2.15 18.378% * 27.8271% (0.82 0.02 0.02) = 20.107% HA PRO 116 - QG2 THR 39 25.37 +/- 2.29 13.762% * 31.5147% (0.93 0.02 0.02) = 17.052% HA GLU- 107 - QG2 THR 39 23.49 +/- 4.45 25.457% * 7.4171% (0.22 0.02 0.02) = 7.424% Distance limit 5.50 A violated in 20 structures by 15.00 A, eliminated. Peak unassigned. Peak 17 (4.80, 0.58, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (4.52, 1.38, 22.37 ppm): 16 chemical-shift based assignments, quality = 0.159, support = 2.99, residual support = 36.4: O HA LYS+ 78 - HG2 LYS+ 78 2.77 +/- 0.61 86.598% * 85.3164% (0.16 2.99 36.44) = 99.887% kept HB THR 46 - QG2 THR 39 6.03 +/- 0.85 3.648% * 1.8797% (0.52 0.02 0.02) = 0.093% HA THR 79 - HG2 LYS+ 78 4.93 +/- 0.61 6.063% * 0.1644% (0.05 0.02 33.91) = 0.013% HA SER 77 - HG2 LYS+ 78 6.41 +/- 0.78 3.240% * 0.1170% (0.03 0.02 13.60) = 0.005% HA ALA 103 - HG2 LYS+ 78 12.05 +/- 4.23 0.242% * 0.4294% (0.12 0.02 0.02) = 0.001% HA CYS 123 - HG2 LYS+ 78 17.83 +/- 7.93 0.178% * 0.0800% (0.02 0.02 0.02) = 0.000% HA LYS+ 55 - QG2 THR 39 16.38 +/- 2.32 0.006% * 1.8797% (0.52 0.02 0.02) = 0.000% HA LYS+ 78 - QG2 THR 39 19.85 +/- 2.80 0.003% * 3.4479% (0.96 0.02 0.02) = 0.000% HA LEU 17 - HG2 LYS+ 78 15.81 +/- 2.60 0.014% * 0.1825% (0.05 0.02 0.02) = 0.000% HA ALA 103 - QG2 THR 39 20.32 +/- 1.95 0.001% * 2.5943% (0.72 0.02 0.02) = 0.000% HA LEU 17 - QG2 THR 39 18.25 +/- 1.93 0.002% * 1.1027% (0.31 0.02 0.02) = 0.000% HA THR 79 - QG2 THR 39 19.55 +/- 2.58 0.002% * 0.9933% (0.28 0.02 0.02) = 0.000% HA SER 77 - QG2 THR 39 18.94 +/- 2.45 0.002% * 0.7070% (0.20 0.02 0.02) = 0.000% HB THR 46 - HG2 LYS+ 78 24.38 +/- 3.35 0.001% * 0.3111% (0.09 0.02 0.02) = 0.000% HA CYS 123 - QG2 THR 39 25.45 +/- 3.29 0.000% * 0.4835% (0.13 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 78 31.13 +/- 5.74 0.000% * 0.3111% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 20 (4.44, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (4.38, 3.90, 63.86 ppm): 40 chemical-shift based assignments, quality = 0.0342, support = 2.21, residual support = 18.1: O T HA SER 88 - HB3 SER 88 2.71 +/- 0.32 98.434% * 22.4344% (0.03 2.21 18.14) = 99.983% kept HA LYS+ 117 - HB3 SER 88 10.32 +/- 2.72 1.522% * 0.2029% (0.03 0.02 0.02) = 0.014% T HA SER 88 - HA VAL 125 24.18 +/- 4.82 0.010% * 2.3824% (0.40 0.02 0.02) = 0.001% HA THR 95 - HB2 SER 77 16.32 +/- 2.32 0.006% * 1.6874% (0.28 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 77 16.06 +/- 2.61 0.011% * 0.7539% (0.13 0.02 0.02) = 0.000% HA THR 95 - HA VAL 125 17.69 +/- 2.74 0.002% * 1.7300% (0.29 0.02 0.02) = 0.000% HA LYS+ 117 - HA VAL 125 20.22 +/- 2.17 0.001% * 2.3824% (0.40 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 88 14.84 +/- 2.22 0.008% * 0.1473% (0.02 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 SER 77 24.73 +/- 3.97 0.001% * 2.3237% (0.39 0.02 0.02) = 0.000% HA ALA 37 - HB2 SER 77 25.26 +/- 3.75 0.000% * 4.1044% (0.69 0.02 0.02) = 0.000% HA SER 88 - HB2 SER 77 24.32 +/- 2.69 0.000% * 2.3237% (0.39 0.02 0.02) = 0.000% HA THR 38 - HB2 SER 77 25.33 +/- 2.98 0.000% * 3.8826% (0.65 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 SER 77 25.46 +/- 3.05 0.000% * 4.0681% (0.69 0.02 0.02) = 0.000% HA ALA 37 - HA VAL 125 30.42 +/- 4.97 0.000% * 4.2081% (0.71 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 SER 77 25.74 +/- 3.28 0.000% * 2.8194% (0.48 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 77 25.01 +/- 4.26 0.000% * 1.8339% (0.31 0.02 0.02) = 0.000% T HA SER 88 - HB3 SER 77 23.90 +/- 2.92 0.001% * 1.0383% (0.18 0.02 0.02) = 0.000% HA ASN 57 - HB2 SER 77 27.29 +/- 3.00 0.000% * 4.0953% (0.69 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 SER 77 24.52 +/- 3.93 0.000% * 1.0383% (0.18 0.02 0.02) = 0.000% HA THR 38 - HB3 SER 77 25.06 +/- 3.45 0.000% * 1.7348% (0.29 0.02 0.02) = 0.000% HA THR 38 - HA VAL 125 31.88 +/- 4.55 0.000% * 3.9807% (0.67 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 77 25.35 +/- 2.74 0.000% * 1.8177% (0.31 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 77 25.48 +/- 3.11 0.000% * 1.2597% (0.21 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 77 27.06 +/- 2.88 0.000% * 1.8298% (0.31 0.02 0.02) = 0.000% HA1 GLY 26 - HB2 SER 77 27.31 +/- 3.27 0.000% * 1.4001% (0.24 0.02 0.02) = 0.000% HA TRP 51 - HB2 SER 77 31.72 +/- 2.70 0.000% * 3.6810% (0.62 0.02 0.02) = 0.000% HA LYS+ 60 - HA VAL 125 37.67 +/- 6.43 0.000% * 4.1708% (0.70 0.02 0.02) = 0.000% HA1 GLY 26 - HB3 SER 77 27.05 +/- 3.10 0.000% * 0.6256% (0.11 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 77 31.45 +/- 2.72 0.000% * 1.6447% (0.28 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 88 29.88 +/- 6.28 0.000% * 0.3584% (0.06 0.02 0.02) = 0.000% HA2 GLY 26 - HA VAL 125 36.65 +/- 4.48 0.000% * 2.8905% (0.49 0.02 0.02) = 0.000% HA ASN 57 - HA VAL 125 40.41 +/- 5.70 0.000% * 4.1987% (0.71 0.02 0.02) = 0.000% HA THR 38 - HB3 SER 88 30.11 +/- 5.31 0.000% * 0.3390% (0.06 0.02 0.02) = 0.000% HA TRP 51 - HA VAL 125 41.77 +/- 3.79 0.000% * 3.7739% (0.64 0.02 0.02) = 0.000% HA1 GLY 26 - HA VAL 125 38.24 +/- 4.49 0.000% * 1.4354% (0.24 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 88 30.83 +/- 3.56 0.000% * 0.2462% (0.04 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 88 35.44 +/- 3.59 0.000% * 0.3214% (0.05 0.02 0.02) = 0.000% HA1 GLY 26 - HB3 SER 88 32.32 +/- 3.68 0.000% * 0.1222% (0.02 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 88 37.51 +/- 3.22 0.000% * 0.3552% (0.06 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 88 37.23 +/- 2.80 0.000% * 0.3576% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 27 (4.10, 1.54, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.05, 4.06, 63.78 ppm): 2 diagonal assignments: HB2 SER 49 - HB2 SER 49 (0.65) kept HB3 SER 77 - HB3 SER 77 (0.10) Peak 29 (4.02, 1.38, 22.37 ppm): 10 chemical-shift based assignments, quality = 0.41, support = 1.0, residual support = 7.56: O HB THR 39 - QG2 THR 39 2.15 +/- 0.01 99.561% * 85.3748% (0.41 1.00 7.56) = 99.984% kept HB THR 38 - QG2 THR 39 6.10 +/- 0.74 0.276% * 4.1166% (0.99 0.02 13.91) = 0.013% T HA LYS+ 44 - QG2 THR 39 8.44 +/- 0.70 0.031% * 4.0186% (0.96 0.02 0.02) = 0.001% HB3 SER 77 - HG2 LYS+ 78 6.94 +/- 0.77 0.128% * 0.5398% (0.13 0.02 13.60) = 0.001% HB3 SER 77 - QG2 THR 39 19.49 +/- 3.06 0.000% * 3.2210% (0.77 0.02 0.02) = 0.000% HB3 SER 85 - HG2 LYS+ 78 14.93 +/- 2.77 0.002% * 0.1550% (0.04 0.02 0.02) = 0.000% HB3 SER 85 - QG2 THR 39 20.40 +/- 3.85 0.000% * 0.9247% (0.22 0.02 0.02) = 0.000% T HA LYS+ 44 - HG2 LYS+ 78 20.07 +/- 3.98 0.000% * 0.6735% (0.16 0.02 0.02) = 0.000% HB THR 38 - HG2 LYS+ 78 23.84 +/- 3.22 0.000% * 0.6899% (0.17 0.02 0.02) = 0.000% HB THR 39 - HG2 LYS+ 78 24.15 +/- 3.03 0.000% * 0.2862% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 30 (3.95, -0.03, 22.35 ppm): 9 chemical-shift based assignments, quality = 0.18, support = 2.95, residual support = 92.5: HA LEU 74 - QD1 LEU 74 3.64 +/- 0.46 91.284% * 92.7078% (0.18 2.96 92.65) = 99.893% kept HB3 SER 77 - QD1 LEU 74 8.28 +/- 2.43 6.041% * 1.1979% (0.34 0.02 0.02) = 0.085% HB THR 96 - QD1 LEU 74 9.34 +/- 1.93 1.979% * 0.5249% (0.15 0.02 0.02) = 0.012% HA LYS+ 44 - QD1 LEU 74 9.81 +/- 1.07 0.469% * 1.3324% (0.38 0.02 0.02) = 0.007% HA1 GLY 114 - QD1 LEU 74 14.81 +/- 1.97 0.043% * 1.3955% (0.40 0.02 0.02) = 0.001% HB3 CYS 121 - QD1 LEU 74 15.62 +/- 3.14 0.072% * 0.7918% (0.23 0.02 0.02) = 0.001% HA VAL 122 - QD1 LEU 74 15.02 +/- 2.53 0.038% * 0.9607% (0.28 0.02 0.02) = 0.000% HA ALA 93 - QD1 LEU 74 14.96 +/- 1.70 0.029% * 0.8483% (0.24 0.02 0.02) = 0.000% HA ILE 48 - QD1 LEU 74 14.59 +/- 1.55 0.046% * 0.2407% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 33 (3.88, 4.05, 63.82 ppm): 1 diagonal assignment: HB3 SER 77 - HB3 SER 77 (0.08) kept Peak 34 (3.86, 3.85, 63.84 ppm): 2 diagonal assignments: HA VAL 125 - HA VAL 125 (0.24) kept HB3 SER 88 - HB3 SER 88 (0.20) Peak 35 (3.87, 3.49, 63.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (3.75, 3.72, 63.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (3.59, 3.87, 63.87 ppm): 16 chemical-shift based assignments, quality = 0.376, support = 0.0114, residual support = 0.0114: HD2 PRO 104 - HA VAL 125 14.87 +/- 3.05 18.179% * 20.0496% (0.66 0.02 0.02) = 56.992% kept HD2 PRO 104 - HB3 SER 77 12.96 +/- 3.44 24.145% * 3.6450% (0.12 0.02 0.02) = 13.761% HD2 PRO 104 - HB2 SER 77 13.02 +/- 3.27 22.233% * 3.8215% (0.13 0.02 0.02) = 13.285% HD2 PRO 112 - HA VAL 125 16.84 +/- 2.04 6.546% * 4.8355% (0.16 0.02 0.02) = 4.949% HD2 PRO 104 - HB3 SER 88 18.68 +/- 3.34 5.273% * 5.2278% (0.17 0.02 0.02) = 4.311% HD2 PRO 112 - HB3 SER 88 16.67 +/- 2.56 10.334% * 1.2608% (0.04 0.02 0.02) = 2.037% HD2 PRO 31 - HB2 SER 77 21.56 +/- 2.39 1.794% * 2.7688% (0.09 0.02 0.02) = 0.777% HD2 PRO 31 - HB3 SER 77 21.26 +/- 2.39 1.870% * 2.6409% (0.09 0.02 0.02) = 0.772% HD2 PRO 112 - HB2 SER 77 17.72 +/- 3.20 3.661% * 0.9217% (0.03 0.02 0.02) = 0.528% HD2 PRO 31 - HA VAL 125 30.07 +/- 3.50 0.228% * 14.5266% (0.48 0.02 0.02) = 0.517% HD2 PRO 112 - HB3 SER 77 17.57 +/- 3.30 3.572% * 0.8791% (0.03 0.02 0.02) = 0.491% HA ILE 48 - HB3 SER 77 25.64 +/- 2.47 0.664% * 3.9668% (0.13 0.02 0.02) = 0.412% HD2 PRO 31 - HB3 SER 88 24.85 +/- 2.36 0.674% * 3.7877% (0.12 0.02 0.02) = 0.399% HA ILE 48 - HB2 SER 77 25.91 +/- 2.55 0.598% * 4.1589% (0.14 0.02 0.02) = 0.389% HA ILE 48 - HA VAL 125 36.61 +/- 4.24 0.069% * 21.8198% (0.72 0.02 0.02) = 0.235% HA ILE 48 - HB3 SER 88 31.63 +/- 2.73 0.162% * 5.6894% (0.19 0.02 0.02) = 0.144% Distance limit 5.50 A violated in 20 structures by 9.37 A, eliminated. Peak unassigned. Peak 39 (3.52, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (3.53, -0.03, 22.30 ppm): 1 chemical-shift based assignment, quality = 0.209, support = 0.02, residual support = 0.02: HA ILE 48 - QD1 LEU 74 14.59 +/- 1.55 100.000% *100.0000% (0.21 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.09 A, eliminated. Peak unassigned. Peak 41 (3.08, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 43 (2.26, 0.95, 22.31 ppm): 12 chemical-shift based assignments, quality = 0.362, support = 0.962, residual support = 4.31: HA1 GLY 58 - QG2 VAL 62 3.98 +/- 0.79 66.226% * 88.4241% (0.36 0.97 4.33) = 99.556% kept HG2 GLU- 56 - QG2 VAL 62 6.91 +/- 1.73 8.900% * 2.0578% (0.41 0.02 0.02) = 0.311% HG3 GLU- 75 - QG2 VAL 73 6.08 +/- 1.65 16.603% * 0.1804% (0.04 0.02 0.02) = 0.051% HB VAL 80 - QG2 VAL 73 11.88 +/- 3.84 4.124% * 0.7028% (0.14 0.02 0.02) = 0.049% HG3 GLU- 75 - QG2 VAL 99 7.56 +/- 1.44 3.642% * 0.3635% (0.07 0.02 0.02) = 0.023% HB VAL 80 - QG2 VAL 99 11.67 +/- 2.26 0.253% * 1.4163% (0.28 0.02 0.02) = 0.006% HA1 GLY 58 - QG2 VAL 99 13.64 +/- 2.14 0.122% * 0.7067% (0.14 0.02 0.02) = 0.001% HG3 GLU- 75 - QG2 VAL 62 14.92 +/- 2.04 0.065% * 0.9412% (0.19 0.02 0.02) = 0.001% HB VAL 80 - QG2 VAL 62 17.54 +/- 2.00 0.014% * 3.6672% (0.73 0.02 0.02) = 0.001% HG2 GLU- 56 - QG2 VAL 99 16.16 +/- 2.30 0.030% * 0.7947% (0.16 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 73 17.20 +/- 1.69 0.014% * 0.3507% (0.07 0.02 0.02) = 0.000% HG2 GLU- 56 - QG2 VAL 73 19.91 +/- 2.05 0.007% * 0.3944% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 44 (2.19, 0.58, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 45 (2.15, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 46 (1.92, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (1.86, -0.03, 22.32 ppm): 8 chemical-shift based assignments, quality = 0.343, support = 0.982, residual support = 3.59: HB3 LYS+ 72 - QD1 LEU 74 3.92 +/- 1.31 70.441% * 93.2463% (0.34 0.99 3.61) = 99.466% kept HB2 LYS+ 66 - QD1 LEU 74 5.97 +/- 2.37 26.986% * 1.1586% (0.21 0.02 0.02) = 0.473% HB2 PRO 104 - QD1 LEU 74 10.05 +/- 1.86 1.712% * 1.9359% (0.35 0.02 0.02) = 0.050% HB3 ARG+ 84 - QD1 LEU 74 10.61 +/- 1.38 0.587% * 0.7681% (0.14 0.02 0.02) = 0.007% HG3 PRO 112 - QD1 LEU 74 12.16 +/- 1.59 0.209% * 0.8413% (0.15 0.02 0.02) = 0.003% HG3 LYS+ 120 - QD1 LEU 74 17.42 +/- 3.03 0.031% * 0.6981% (0.13 0.02 0.02) = 0.000% HB3 PRO 59 - QD1 LEU 74 17.16 +/- 2.65 0.016% * 0.8413% (0.15 0.02 0.02) = 0.000% HB2 PRO 59 - QD1 LEU 74 16.79 +/- 2.59 0.017% * 0.5103% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.08 A, kept. Peak 50 (1.74, 0.95, 22.34 ppm): 12 chemical-shift based assignments, quality = 0.329, support = 0.749, residual support = 19.8: HB ILE 48 - QG2 VAL 62 4.70 +/- 0.86 95.008% * 79.7893% (0.33 0.75 19.83) = 99.829% kept HB3 GLU- 50 - QG2 VAL 62 9.66 +/- 1.03 1.856% * 4.7353% (0.73 0.02 0.02) = 0.116% HB2 ARG+ 84 - QG2 VAL 99 11.59 +/- 2.41 1.167% * 1.3563% (0.21 0.02 0.02) = 0.021% HB VAL 94 - QG2 VAL 99 12.49 +/- 2.26 0.819% * 1.6676% (0.26 0.02 0.02) = 0.018% HB ILE 48 - QG2 VAL 99 12.99 +/- 2.23 0.479% * 0.9675% (0.15 0.02 0.02) = 0.006% HB3 GLU- 50 - QG2 VAL 99 16.86 +/- 2.95 0.111% * 2.1532% (0.33 0.02 0.02) = 0.003% HB2 ARG+ 84 - QG2 VAL 73 14.43 +/- 2.36 0.362% * 0.5917% (0.09 0.02 0.02) = 0.003% HB2 ARG+ 84 - QG2 VAL 62 18.11 +/- 1.89 0.048% * 2.9827% (0.46 0.02 0.02) = 0.002% HB VAL 94 - QG2 VAL 62 20.16 +/- 1.27 0.023% * 3.6674% (0.57 0.02 0.02) = 0.001% HB VAL 94 - QG2 VAL 73 17.36 +/- 2.08 0.071% * 0.7276% (0.11 0.02 0.02) = 0.001% HB ILE 48 - QG2 VAL 73 18.02 +/- 1.28 0.044% * 0.4221% (0.07 0.02 0.02) = 0.000% HB3 GLU- 50 - QG2 VAL 73 22.02 +/- 1.58 0.013% * 0.9394% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 51 (1.68, -0.03, 22.32 ppm): 4 chemical-shift based assignments, quality = 0.0365, support = 0.0104, residual support = 0.0104: HB3 MET 97 - QD1 LEU 74 8.51 +/- 1.54 69.431% * 7.6743% (0.07 0.02 0.02) = 52.101% kept HG3 ARG+ 84 - QD1 LEU 74 10.28 +/- 1.60 29.073% * 14.9475% (0.14 0.02 0.02) = 42.492% HB3 MET 126 - QD1 LEU 74 20.81 +/- 4.54 1.108% * 35.0886% (0.32 0.02 0.02) = 3.800% HD3 LYS+ 55 - QD1 LEU 74 21.43 +/- 2.01 0.389% * 42.2897% (0.39 0.02 0.02) = 1.608% Distance limit 5.50 A violated in 19 structures by 3.05 A, eliminated. Peak unassigned. Peak 52 (1.63, 0.58, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 53 (1.59, 1.02, 22.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (1.55, 1.54, 22.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (1.48, -0.03, 22.35 ppm): 6 chemical-shift based assignments, quality = 0.0904, support = 4.37, residual support = 92.6: O HG LEU 74 - QD1 LEU 74 2.10 +/- 0.01 94.125% * 95.3859% (0.09 4.37 92.65) = 99.965% kept HB2 LYS+ 72 - QD1 LEU 74 5.07 +/- 1.45 3.461% * 0.5587% (0.12 0.02 3.61) = 0.022% HG3 LYS+ 72 - QD1 LEU 74 5.42 +/- 1.43 2.170% * 0.4030% (0.08 0.02 3.61) = 0.010% HB3 LEU 67 - QD1 LEU 74 6.46 +/- 0.91 0.154% * 1.0980% (0.23 0.02 0.02) = 0.002% QB ALA 70 - QD1 LEU 74 6.95 +/- 0.75 0.090% * 1.8102% (0.37 0.02 0.02) = 0.002% HD3 LYS+ 108 - QD1 LEU 74 19.08 +/- 2.42 0.000% * 0.7442% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 59 (1.38, 1.38, 22.39 ppm): 2 diagonal assignments: QG2 THR 39 - QG2 THR 39 (0.99) kept HG2 LYS+ 78 - HG2 LYS+ 78 (0.14) Peak 60 (1.39, 1.10, 22.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (1.38, 1.01, 22.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 64 (1.10, 1.38, 22.37 ppm): 10 chemical-shift based assignments, quality = 0.154, support = 2.3, residual support = 33.9: QG2 THR 79 - HG2 LYS+ 78 3.39 +/- 0.63 96.468% * 81.0400% (0.15 2.30 33.91) = 99.882% kept QG2 THR 61 - QG2 THR 39 9.81 +/- 2.77 1.944% * 4.1928% (0.92 0.02 0.02) = 0.104% HG LEU 74 - HG2 LYS+ 78 10.76 +/- 2.07 0.610% * 0.7379% (0.16 0.02 0.02) = 0.006% QG2 THR 95 - HG2 LYS+ 78 12.28 +/- 3.87 0.564% * 0.3338% (0.07 0.02 0.02) = 0.002% HG LEU 74 - QG2 THR 39 13.73 +/- 1.05 0.037% * 4.5020% (0.99 0.02 0.02) = 0.002% QG2 THR 96 - HG2 LYS+ 78 11.64 +/- 2.32 0.287% * 0.3060% (0.07 0.02 0.02) = 0.001% QG2 THR 95 - QG2 THR 39 14.76 +/- 2.32 0.032% * 2.0363% (0.45 0.02 0.02) = 0.001% QG2 THR 79 - QG2 THR 39 17.12 +/- 2.33 0.015% * 4.2966% (0.94 0.02 0.02) = 0.001% QG2 THR 96 - QG2 THR 39 14.00 +/- 1.16 0.029% * 1.8673% (0.41 0.02 0.02) = 0.001% QG2 THR 61 - HG2 LYS+ 78 19.63 +/- 4.36 0.014% * 0.6872% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 66 (0.95, 0.59, 22.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (0.92, 3.87, 63.78 ppm): Eliminated by volume filter. No tentative assignment possible. 42 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 VAL 73 - HB3 SER 77 7.16 +/- 3.12 27.569% * 1.4571% (0.11 0.02 0.02) = 26.837% QG2 VAL 73 - HB2 SER 77 7.17 +/- 3.05 25.954% * 1.3537% (0.10 0.02 0.02) = 23.474% QG2 VAL 105 - HA VAL 125 12.43 +/- 2.58 4.736% * 6.7740% (0.50 0.02 0.02) = 21.436% QG1 VAL 105 - HA VAL 125 12.44 +/- 2.61 2.317% * 5.3643% (0.40 0.02 0.02) = 8.304% HG LEU 74 - HB3 SER 77 9.43 +/- 1.93 6.441% * 0.9136% (0.07 0.02 0.02) = 3.931% QG1 VAL 80 - HB3 SER 77 8.73 +/- 1.63 11.669% * 0.3361% (0.02 0.02 0.02) = 2.621% HG LEU 74 - HB2 SER 77 9.54 +/- 1.67 3.665% * 0.8488% (0.06 0.02 0.02) = 2.078% QG1 VAL 80 - HB2 SER 77 9.20 +/- 1.51 8.850% * 0.3123% (0.02 0.02 0.02) = 1.846% QG2 VAL 73 - HA VAL 125 18.71 +/- 5.57 0.208% * 11.5470% (0.86 0.02 0.02) = 1.608% QG2 VAL 87 - HA VAL 125 20.07 +/- 3.96 0.272% * 8.6883% (0.65 0.02 0.02) = 1.578% QG1 VAL 80 - HA VAL 125 18.11 +/- 4.76 0.758% * 2.6638% (0.20 0.02 0.02) = 1.348% QD1 LEU 67 - HB3 SER 77 12.36 +/- 2.44 0.910% * 1.0371% (0.08 0.02 0.02) = 0.631% QG1 VAL 105 - HB2 SER 77 13.75 +/- 2.63 1.282% * 0.6289% (0.05 0.02 0.02) = 0.539% QG2 VAL 105 - HB2 SER 77 14.66 +/- 2.35 1.012% * 0.7942% (0.06 0.02 0.02) = 0.537% QD1 LEU 17 - HA VAL 125 18.26 +/- 2.67 0.136% * 5.8240% (0.43 0.02 0.02) = 0.530% QD1 LEU 67 - HB2 SER 77 12.57 +/- 2.29 0.802% * 0.9635% (0.07 0.02 0.02) = 0.516% QG1 VAL 105 - HB3 SER 77 13.74 +/- 2.70 0.892% * 0.6769% (0.05 0.02 0.02) = 0.403% QG2 VAL 105 - HB3 SER 77 14.69 +/- 2.32 0.596% * 0.8548% (0.06 0.02 0.02) = 0.340% HG LEU 74 - HA VAL 125 21.67 +/- 4.52 0.067% * 7.2399% (0.54 0.02 0.02) = 0.326% QD1 LEU 67 - HA VAL 125 23.33 +/- 3.87 0.032% * 8.2188% (0.61 0.02 0.02) = 0.175% QD1 LEU 17 - HB3 SER 77 14.95 +/- 1.49 0.324% * 0.7349% (0.05 0.02 0.02) = 0.159% QD1 LEU 17 - HB2 SER 77 15.27 +/- 1.43 0.310% * 0.6828% (0.05 0.02 0.02) = 0.142% HG13 ILE 68 - HA VAL 125 26.11 +/- 3.44 0.015% * 9.1440% (0.68 0.02 0.02) = 0.095% QG2 VAL 87 - HB3 SER 77 17.99 +/- 2.41 0.102% * 1.0964% (0.08 0.02 0.02) = 0.075% HG13 ILE 68 - HB3 SER 77 17.81 +/- 2.24 0.091% * 1.1539% (0.09 0.02 0.02) = 0.070% HG13 ILE 68 - HB2 SER 77 18.12 +/- 2.04 0.088% * 1.0720% (0.08 0.02 0.02) = 0.063% QG2 VAL 87 - HB2 SER 77 18.41 +/- 2.25 0.090% * 1.0186% (0.08 0.02 0.02) = 0.061% QG1 VAL 47 - HA VAL 125 27.63 +/- 2.77 0.009% * 7.2571% (0.54 0.02 0.02) = 0.045% QG1 VAL 47 - HB3 SER 77 19.48 +/- 2.72 0.072% * 0.9158% (0.07 0.02 0.02) = 0.044% QG1 VAL 47 - HB2 SER 77 19.75 +/- 2.71 0.070% * 0.8508% (0.06 0.02 0.02) = 0.040% QG2 VAL 62 - HA VAL 125 27.47 +/- 4.47 0.018% * 2.0954% (0.16 0.02 0.02) = 0.025% QG2 VAL 62 - HB3 SER 77 16.87 +/- 1.79 0.125% * 0.2644% (0.02 0.02 0.02) = 0.022% QG2 VAL 62 - HB2 SER 77 17.02 +/- 1.94 0.122% * 0.2457% (0.02 0.02 0.02) = 0.020% QG2 ILE 29 - HA VAL 125 27.12 +/- 2.99 0.012% * 1.6193% (0.12 0.02 0.02) = 0.013% HG12 ILE 68 - HA VAL 125 26.86 +/- 3.47 0.012% * 1.6193% (0.12 0.02 0.02) = 0.013% QG2 ILE 29 - HB3 SER 77 18.87 +/- 2.10 0.083% * 0.2043% (0.02 0.02 0.02) = 0.011% HG12 ILE 68 - HB3 SER 77 18.00 +/- 2.39 0.075% * 0.2043% (0.02 0.02 0.02) = 0.010% QG2 ILE 29 - HB2 SER 77 19.11 +/- 2.11 0.078% * 0.1898% (0.01 0.02 0.02) = 0.010% HG12 ILE 68 - HB2 SER 77 18.29 +/- 2.15 0.073% * 0.1898% (0.01 0.02 0.02) = 0.009% HG12 ILE 29 - HB3 SER 77 23.10 +/- 3.16 0.029% * 0.2988% (0.02 0.02 0.02) = 0.006% HG12 ILE 29 - HB2 SER 77 23.40 +/- 3.34 0.030% * 0.2776% (0.02 0.02 0.02) = 0.006% HG12 ILE 29 - HA VAL 125 33.14 +/- 4.25 0.003% * 2.3678% (0.18 0.02 0.02) = 0.005% Peak unassigned. Peak 69 (0.91, 0.11, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (0.75, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (0.73, -0.03, 22.35 ppm): 8 chemical-shift based assignments, quality = 0.0577, support = 4.36, residual support = 92.4: O HG LEU 74 - QD1 LEU 74 2.10 +/- 0.01 84.821% * 89.8183% (0.06 4.37 92.65) = 99.755% kept QG2 ILE 101 - QD1 LEU 74 3.98 +/- 1.24 12.587% * 1.1112% (0.16 0.02 27.84) = 0.183% QD1 ILE 68 - QD1 LEU 74 5.44 +/- 1.20 1.393% * 2.4566% (0.35 0.02 0.02) = 0.045% HG3 LYS+ 66 - QD1 LEU 74 6.75 +/- 2.08 0.328% * 1.8942% (0.27 0.02 0.02) = 0.008% QG2 VAL 40 - QD1 LEU 74 6.99 +/- 1.31 0.140% * 2.3920% (0.34 0.02 0.02) = 0.004% HG LEU 67 - QD1 LEU 74 5.17 +/- 0.95 0.722% * 0.4341% (0.06 0.02 0.02) = 0.004% QG2 ILE 48 - QD1 LEU 74 10.56 +/- 1.49 0.008% * 1.4032% (0.20 0.02 0.02) = 0.000% HG2 PRO 59 - QD1 LEU 74 16.80 +/- 3.07 0.001% * 0.4905% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 77 (0.59, 0.58, 22.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (0.58, 0.99, 22.41 ppm): 2 chemical-shift based assignments, quality = 0.0258, support = 1.62, residual support = 5.76: QD1 ILE 101 - QG2 VAL 99 3.99 +/- 1.18 96.047% * 94.2479% (0.03 1.62 5.78) = 99.749% kept T QD1 LEU 23 - QG2 VAL 99 9.86 +/- 2.01 3.953% * 5.7521% (0.13 0.02 0.02) = 0.251% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 79 (0.46, -0.03, 22.34 ppm): 3 chemical-shift based assignments, quality = 0.24, support = 3.61, residual support = 92.6: O T QD2 LEU 74 - QD1 LEU 74 2.01 +/- 0.06 99.719% * 98.7322% (0.24 3.61 92.65) = 99.998% kept QG2 ILE 68 - QD1 LEU 74 6.12 +/- 0.80 0.239% * 0.5777% (0.25 0.02 0.02) = 0.001% QD2 LEU 43 - QD1 LEU 74 8.39 +/- 1.54 0.042% * 0.6901% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 80 (0.43, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (0.29, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 86 (0.12, 0.99, 22.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (0.11, 0.11, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 88 (-0.03, -0.03, 22.35 ppm): 1 diagonal assignment: QD1 LEU 74 - QD1 LEU 74 (0.07) kept Peak 90 (-0.30, -0.02, 22.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 91 (-0.43, -0.02, 22.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 92 (8.77, 0.96, 22.09 ppm): 4 chemical-shift based assignments, quality = 0.158, support = 4.69, residual support = 44.7: HN VAL 62 - QG2 VAL 62 2.67 +/- 0.77 99.856% * 98.8441% (0.16 4.69 44.67) = 100.000% kept HN SER 69 - QG2 VAL 62 9.79 +/- 1.11 0.123% * 0.2683% (0.10 0.02 0.02) = 0.000% HN PHE 34 - QG2 VAL 62 13.20 +/- 0.68 0.019% * 0.5089% (0.19 0.02 0.02) = 0.000% HN THR 95 - QG2 VAL 62 18.51 +/- 1.41 0.002% * 0.3787% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 93 (8.60, 1.10, 22.30 ppm): 5 chemical-shift based assignments, quality = 0.0662, support = 3.09, residual support = 8.23: HN VAL 80 - QG2 THR 79 3.90 +/- 0.20 99.217% * 97.1268% (0.07 3.09 8.23) = 99.995% kept HN LYS+ 20 - QG2 THR 79 14.40 +/- 3.32 0.158% * 1.4967% (0.16 0.02 0.02) = 0.002% HN VAL 73 - QG2 THR 79 11.61 +/- 2.34 0.363% * 0.4245% (0.04 0.02 0.02) = 0.002% HN SER 85 - QG2 THR 79 10.71 +/- 0.56 0.254% * 0.2674% (0.03 0.02 0.02) = 0.001% HN THR 39 - QG2 THR 79 20.53 +/- 2.49 0.007% * 0.6846% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 94 (8.59, 0.95, 22.22 ppm): 12 chemical-shift based assignments, quality = 0.0737, support = 4.34, residual support = 28.6: HN VAL 73 - QG2 VAL 73 2.50 +/- 0.67 94.824% * 85.1027% (0.07 4.34 28.62) = 99.956% kept HN LYS+ 20 - QG2 VAL 99 6.57 +/- 1.82 3.898% * 0.6738% (0.13 0.02 0.02) = 0.033% HN VAL 73 - QG2 VAL 99 8.15 +/- 2.11 0.948% * 0.5335% (0.10 0.02 0.02) = 0.006% HN THR 39 - QG2 VAL 62 10.84 +/- 0.97 0.044% * 2.9032% (0.55 0.02 0.02) = 0.002% HN LYS+ 20 - QG2 VAL 62 10.69 +/- 1.03 0.031% * 2.9032% (0.55 0.02 0.02) = 0.001% HN VAL 80 - QG2 VAL 73 10.83 +/- 3.55 0.155% * 0.4766% (0.09 0.02 0.02) = 0.001% HN VAL 73 - QG2 VAL 62 11.89 +/- 1.54 0.024% * 2.2990% (0.43 0.02 0.02) = 0.001% HN VAL 80 - QG2 VAL 99 11.81 +/- 2.18 0.048% * 0.6488% (0.12 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 99 12.93 +/- 1.91 0.015% * 0.6738% (0.13 0.02 0.02) = 0.000% HN VAL 80 - QG2 VAL 62 17.43 +/- 2.31 0.003% * 2.7956% (0.53 0.02 0.02) = 0.000% HN LYS+ 20 - QG2 VAL 73 14.39 +/- 1.16 0.008% * 0.4950% (0.09 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 73 15.10 +/- 1.22 0.004% * 0.4950% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 95 (8.45, 4.27, 63.48 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN LYS+ 113 - HA PRO 104 9.05 +/- 2.01 26.774% * 19.8562% (0.29 0.02 0.02) = 35.885% HN GLU- 107 - HA PRO 104 8.38 +/- 0.51 31.127% * 16.6222% (0.24 0.02 0.02) = 34.924% HN CYS 123 - HA PRO 104 10.02 +/- 1.76 18.480% * 8.5912% (0.13 0.02 0.02) = 10.717% HN LEU 74 - HA PRO 104 11.95 +/- 2.13 6.879% * 22.6883% (0.33 0.02 0.02) = 10.535% HN GLU- 75 - HA PRO 104 11.72 +/- 1.75 6.601% * 8.5912% (0.13 0.02 0.02) = 3.828% HN GLY 92 - HA PRO 104 12.72 +/- 1.67 3.658% * 11.1422% (0.16 0.02 0.02) = 2.751% HN GLU- 18 - HA PRO 104 11.40 +/- 1.66 6.470% * 3.0979% (0.05 0.02 0.02) = 1.353% HN ARG+ 53 - HA PRO 104 32.54 +/- 3.34 0.010% * 9.4107% (0.14 0.02 0.02) = 0.007% Peak unassigned. Peak 96 (8.48, 0.93, 22.17 ppm): 15 chemical-shift based assignments, quality = 0.0246, support = 3.53, residual support = 18.3: HN LEU 74 - QG2 VAL 73 3.67 +/- 0.55 99.569% * 60.9828% (0.02 3.53 18.32) = 99.982% kept HN GLU- 18 - QG1 VAL 47 12.39 +/- 0.86 0.094% * 6.4279% (0.46 0.02 0.02) = 0.010% HN GLU- 18 - QG2 VAL 62 15.40 +/- 1.21 0.028% * 4.1359% (0.29 0.02 0.02) = 0.002% HN LEU 74 - QG2 VAL 62 12.54 +/- 1.65 0.151% * 0.6510% (0.05 0.02 0.02) = 0.002% HN LYS+ 113 - QG1 VAL 47 15.74 +/- 1.70 0.026% * 2.9401% (0.21 0.02 0.02) = 0.001% HN GLU- 18 - QG2 VAL 73 15.76 +/- 1.73 0.025% * 2.1924% (0.16 0.02 0.02) = 0.001% HN GLU- 107 - QG2 VAL 73 15.64 +/- 2.63 0.032% * 1.3566% (0.10 0.02 0.02) = 0.001% HN LEU 74 - QG1 VAL 47 15.02 +/- 1.33 0.033% * 1.0118% (0.07 0.02 0.02) = 0.001% HN LYS+ 113 - QG2 VAL 62 18.55 +/- 1.60 0.010% * 1.8917% (0.13 0.02 0.02) = 0.000% HN GLU- 107 - QG1 VAL 47 22.01 +/- 2.83 0.005% * 3.9775% (0.28 0.02 0.02) = 0.000% HN LYS+ 113 - QG2 VAL 73 17.14 +/- 2.04 0.014% * 1.0028% (0.07 0.02 0.02) = 0.000% HN GLY 92 - QG1 VAL 47 22.46 +/- 1.22 0.002% * 5.4775% (0.39 0.02 0.02) = 0.000% HN GLU- 107 - QG2 VAL 62 22.22 +/- 3.23 0.005% * 2.5592% (0.18 0.02 0.02) = 0.000% HN GLY 92 - QG2 VAL 73 20.43 +/- 2.93 0.006% * 1.8683% (0.13 0.02 0.02) = 0.000% HN GLY 92 - QG2 VAL 62 24.73 +/- 1.49 0.002% * 3.5244% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 97 (8.26, 4.06, 63.54 ppm): 7 chemical-shift based assignments, quality = 0.0518, support = 4.8, residual support = 21.3: O HN SER 49 - HB2 SER 49 2.74 +/- 0.35 99.268% * 94.5695% (0.05 4.80 21.30) = 99.995% kept HN GLY 58 - HB2 SER 49 7.87 +/- 2.04 0.726% * 0.5829% (0.08 0.02 0.02) = 0.005% HN LEU 67 - HB2 SER 49 14.42 +/- 1.05 0.006% * 0.7460% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 SER 49 26.81 +/- 3.19 0.000% * 0.7460% (0.10 0.02 0.02) = 0.000% HN ASP- 115 - HB2 SER 49 28.87 +/- 1.73 0.000% * 1.4179% (0.19 0.02 0.02) = 0.000% HN THR 106 - HB2 SER 49 30.55 +/- 3.05 0.000% * 1.4054% (0.18 0.02 0.02) = 0.000% HN ASN 89 - HB2 SER 49 34.22 +/- 3.31 0.000% * 0.5322% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 98 (8.25, 3.99, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 99 (8.23, 0.95, 22.08 ppm): 10 chemical-shift based assignments, quality = 0.11, support = 2.17, residual support = 8.62: HN GLU- 45 - QG2 VAL 62 4.17 +/- 0.80 62.938% * 89.7263% (0.11 2.19 8.71) = 98.933% kept HN LEU 67 - QG2 VAL 62 5.98 +/- 1.05 15.612% * 1.5232% (0.21 0.02 0.02) = 0.417% HN GLY 58 - QG2 VAL 62 5.88 +/- 0.94 13.121% * 1.6834% (0.23 0.02 4.33) = 0.387% HN SER 49 - QG2 VAL 62 6.12 +/- 0.89 8.270% * 1.8074% (0.25 0.02 0.02) = 0.262% HN LYS+ 81 - QG2 VAL 62 17.59 +/- 2.80 0.028% * 1.5232% (0.21 0.02 0.02) = 0.001% HN VAL 105 - QG2 VAL 62 19.26 +/- 2.26 0.012% * 1.2526% (0.17 0.02 0.02) = 0.000% HN VAL 94 - QG2 VAL 62 20.82 +/- 1.36 0.006% * 1.3242% (0.18 0.02 0.02) = 0.000% HN THR 106 - QG2 VAL 62 21.32 +/- 3.05 0.007% * 0.5070% (0.07 0.02 0.02) = 0.000% HN ASP- 115 - QG2 VAL 62 21.66 +/- 1.37 0.004% * 0.4060% (0.06 0.02 0.02) = 0.000% HN LYS+ 117 - QG2 VAL 62 25.16 +/- 1.40 0.002% * 0.2468% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 100 (7.85, 0.96, 22.06 ppm): 3 chemical-shift based assignments, quality = 0.0577, support = 5.09, residual support = 33.1: HN LYS+ 63 - QG2 VAL 62 3.73 +/- 0.57 99.942% * 98.7557% (0.06 5.09 33.13) = 100.000% kept HN THR 38 - QG2 VAL 62 13.77 +/- 0.92 0.057% * 0.6903% (0.10 0.02 0.02) = 0.000% HD22 ASN 89 - QG2 VAL 62 28.62 +/- 3.08 0.001% * 0.5540% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 101 (7.51, 0.89, 22.14 ppm): 4 chemical-shift based assignments, quality = 0.481, support = 0.0148, residual support = 1.92: HE3 TRP 51 - QG1 VAL 47 5.39 +/- 1.04 46.090% * 46.4435% (0.65 0.02 2.60) = 73.804% kept HE3 TRP 51 - QG2 VAL 47 5.23 +/- 1.12 53.629% * 14.0643% (0.20 0.02 2.60) = 26.005% HN ASP- 82 - QG1 VAL 47 16.35 +/- 3.29 0.140% * 30.3128% (0.42 0.02 0.02) = 0.147% HN ASP- 82 - QG2 VAL 47 16.92 +/- 3.52 0.140% * 9.1795% (0.13 0.02 0.02) = 0.044% Distance limit 5.50 A violated in 9 structures by 0.40 A, eliminated. Peak unassigned. Peak 102 (7.33, 0.90, 22.16 ppm): 18 chemical-shift based assignments, quality = 0.681, support = 4.62, residual support = 40.0: HN VAL 47 - QG1 VAL 47 2.78 +/- 0.67 45.662% * 96.1739% (0.68 4.63 40.05) = 99.812% kept HN VAL 47 - QG2 VAL 47 2.76 +/- 0.69 52.520% * 0.1449% (0.24 0.02 40.05) = 0.173% HZ2 TRP 51 - QG1 VAL 47 7.31 +/- 1.49 0.452% * 0.5674% (0.93 0.02 2.60) = 0.006% QE PHE 34 - QG1 VAL 47 7.08 +/- 1.53 0.215% * 0.5674% (0.93 0.02 0.02) = 0.003% HZ PHE 34 - QG1 VAL 47 7.66 +/- 1.86 0.149% * 0.5674% (0.93 0.02 0.02) = 0.002% QE PHE 34 - QG2 VAL 47 7.29 +/- 1.32 0.307% * 0.1978% (0.32 0.02 0.02) = 0.001% HZ PHE 34 - QG2 VAL 47 7.90 +/- 1.73 0.279% * 0.1978% (0.32 0.02 0.02) = 0.001% HZ2 TRP 51 - QG2 VAL 47 7.11 +/- 1.38 0.267% * 0.1978% (0.32 0.02 2.60) = 0.001% QD PHE 34 - QG1 VAL 47 8.54 +/- 1.38 0.052% * 0.4584% (0.75 0.02 0.02) = 0.001% QD PHE 34 - QG2 VAL 47 8.73 +/- 1.16 0.074% * 0.1598% (0.26 0.02 0.02) = 0.000% HN ARG+ 84 - QG1 VAL 47 15.45 +/- 1.84 0.003% * 0.3933% (0.65 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 VAL 47 15.98 +/- 2.26 0.004% * 0.1371% (0.22 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 VAL 73 12.31 +/- 2.44 0.012% * 0.0313% (0.05 0.02 0.02) = 0.000% QE PHE 34 - QG2 VAL 73 15.42 +/- 0.89 0.001% * 0.0452% (0.07 0.02 0.02) = 0.000% QD PHE 34 - QG2 VAL 73 15.13 +/- 0.93 0.002% * 0.0365% (0.06 0.02 0.02) = 0.000% HN VAL 47 - QG2 VAL 73 16.71 +/- 0.78 0.001% * 0.0331% (0.05 0.02 0.02) = 0.000% HZ PHE 34 - QG2 VAL 73 17.67 +/- 1.15 0.001% * 0.0452% (0.07 0.02 0.02) = 0.000% HZ2 TRP 51 - QG2 VAL 73 19.76 +/- 1.54 0.000% * 0.0452% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 103 (6.74, 0.89, 22.15 ppm): 6 chemical-shift based assignments, quality = 0.156, support = 0.716, residual support = 1.33: HZ3 TRP 51 - QG2 VAL 47 4.36 +/- 1.14 48.180% * 46.6090% (0.31 1.40 2.60) = 51.169% kept HZ3 TRP 51 - QG1 VAL 47 4.54 +/- 1.46 42.402% * 50.5102% (0.85 0.55 2.60) = 48.801% QE TYR 83 - QG2 VAL 73 6.43 +/- 1.93 9.346% * 0.1284% (0.06 0.02 0.02) = 0.027% QE TYR 83 - QG1 VAL 47 13.43 +/- 1.87 0.039% * 1.9335% (0.89 0.02 0.02) = 0.002% QE TYR 83 - QG2 VAL 47 13.80 +/- 1.96 0.030% * 0.6962% (0.32 0.02 0.02) = 0.000% HZ3 TRP 51 - QG2 VAL 73 19.32 +/- 1.14 0.003% * 0.1228% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.07 A, kept. Not enough quality. Peak unassigned. Peak 104 (5.37, 1.10, 22.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 106 (4.58, 0.95, 22.15 ppm): 4 chemical-shift based assignments, quality = 0.0392, support = 2.57, residual support = 21.1: HA LYS+ 72 - QG2 VAL 73 4.23 +/- 0.65 97.815% * 87.1251% (0.04 2.58 21.09) = 99.836% kept HA ASP- 25 - QG2 VAL 62 9.66 +/- 1.45 1.591% * 6.9191% (0.40 0.02 0.02) = 0.129% HA LYS+ 72 - QG2 VAL 62 11.13 +/- 1.71 0.586% * 5.0243% (0.29 0.02 0.02) = 0.035% HA ASP- 25 - QG2 VAL 73 21.78 +/- 1.20 0.007% * 0.9314% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 107 (4.51, 4.09, 63.63 ppm): 14 chemical-shift based assignments, quality = 0.0248, support = 0.997, residual support = 5.25: O HA SER 77 - HB3 SER 77 2.70 +/- 0.31 91.060% * 59.0704% (0.02 1.00 5.26) = 99.690% kept HB THR 46 - HB2 SER 49 6.18 +/- 0.60 0.833% * 7.9176% (0.17 0.02 0.02) = 0.122% HA LYS+ 78 - HB3 SER 77 4.83 +/- 0.62 5.300% * 0.8372% (0.02 0.02 13.60) = 0.082% HA LYS+ 55 - HB2 SER 49 9.61 +/- 3.39 0.541% * 7.9176% (0.17 0.02 0.02) = 0.079% HA ASN 76 - HB3 SER 77 5.48 +/- 0.53 2.035% * 0.6455% (0.01 0.02 0.02) = 0.024% HA ALA 103 - HB3 SER 77 11.76 +/- 3.39 0.224% * 0.3829% (0.01 0.02 0.02) = 0.002% HA CYS 123 - HB3 SER 77 19.01 +/- 5.93 0.007% * 0.9737% (0.02 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 SER 49 27.53 +/- 3.32 0.000% * 3.9318% (0.08 0.02 0.02) = 0.000% HA SER 77 - HB2 SER 49 27.14 +/- 2.49 0.000% * 5.5485% (0.12 0.02 0.02) = 0.000% HB THR 46 - HB3 SER 77 24.64 +/- 2.55 0.000% * 1.6858% (0.04 0.02 0.02) = 0.000% HA ASN 76 - HB2 SER 49 27.43 +/- 1.72 0.000% * 3.0316% (0.06 0.02 0.02) = 0.000% HA ALA 103 - HB2 SER 49 28.81 +/- 2.00 0.000% * 1.7983% (0.04 0.02 0.02) = 0.000% HA CYS 123 - HB2 SER 49 35.39 +/- 2.87 0.000% * 4.5731% (0.10 0.02 0.02) = 0.000% HA LYS+ 55 - HB3 SER 77 31.80 +/- 2.85 0.000% * 1.6858% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 108 (4.51, 1.10, 22.26 ppm): 7 chemical-shift based assignments, quality = 0.114, support = 2.31, residual support = 33.9: HA LYS+ 78 - QG2 THR 79 3.58 +/- 0.37 91.664% * 94.2704% (0.11 2.31 33.91) = 99.911% kept HA SER 77 - QG2 THR 79 6.38 +/- 0.88 6.922% * 1.0035% (0.14 0.02 0.02) = 0.080% HA ALA 103 - QG2 THR 79 11.33 +/- 3.85 0.719% * 0.3868% (0.05 0.02 0.02) = 0.003% HA CYS 123 - QG2 THR 79 15.45 +/- 6.10 0.327% * 0.8161% (0.11 0.02 0.02) = 0.003% HA ASN 76 - QG2 THR 79 9.34 +/- 1.05 0.360% * 0.5291% (0.07 0.02 0.02) = 0.002% HB THR 46 - QG2 THR 79 20.71 +/- 2.93 0.005% * 1.4970% (0.21 0.02 0.02) = 0.000% HA LYS+ 55 - QG2 THR 79 26.46 +/- 5.91 0.003% * 1.4970% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 109 (4.28, 4.28, 63.45 ppm): 1 diagonal assignment: HA PRO 104 - HA PRO 104 (0.21) kept Peak 110 (4.26, 0.73, 22.10 ppm): 15 chemical-shift based assignments, quality = 0.0307, support = 1.31, residual support = 4.06: HA2 GLY 114 - QG2 VAL 94 3.13 +/- 1.07 67.524% * 89.3073% (0.03 1.32 4.08) = 99.641% kept HA SER 85 - QG2 VAL 94 4.71 +/- 1.26 22.092% * 0.7285% (0.02 0.02 0.38) = 0.266% HA ARG+ 84 - QG2 VAL 94 7.15 +/- 1.59 3.931% * 0.8957% (0.02 0.02 0.02) = 0.058% HA GLU- 18 - QG2 VAL 94 5.83 +/- 0.82 6.047% * 0.3083% (0.01 0.02 0.43) = 0.031% HA ALA 91 - QG2 VAL 94 9.14 +/- 0.58 0.167% * 0.6740% (0.02 0.02 0.43) = 0.002% HA GLU- 75 - QG2 VAL 94 12.82 +/- 2.23 0.061% * 1.2781% (0.03 0.02 0.02) = 0.001% HA THR 106 - QG2 VAL 94 10.30 +/- 1.69 0.151% * 0.1874% (0.00 0.02 0.02) = 0.000% HA LYS+ 108 - QG2 VAL 94 13.06 +/- 1.81 0.020% * 1.1087% (0.03 0.02 0.02) = 0.000% HA VAL 65 - QG2 VAL 94 18.70 +/- 2.22 0.004% * 0.8398% (0.02 0.02 0.02) = 0.000% HA GLU- 56 - QG2 VAL 94 24.52 +/- 1.17 0.000% * 1.3846% (0.03 0.02 0.02) = 0.000% HA PRO 59 - QG2 VAL 94 24.50 +/- 1.85 0.001% * 1.0581% (0.02 0.02 0.02) = 0.000% HD3 PRO 59 - QG2 VAL 94 23.93 +/- 1.92 0.001% * 0.7285% (0.02 0.02 0.02) = 0.000% HA SER 49 - QG2 VAL 94 22.70 +/- 0.94 0.001% * 0.3453% (0.01 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 94 26.60 +/- 1.49 0.000% * 0.7285% (0.02 0.02 0.02) = 0.000% HA GLU- 54 - QG2 VAL 94 26.96 +/- 1.01 0.000% * 0.4274% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.18, 0.93, 22.12 ppm): 12 chemical-shift based assignments, quality = 0.0464, support = 0.571, residual support = 1.42: T HA LYS+ 44 - QG1 VAL 47 3.69 +/- 1.07 63.466% * 35.3009% (0.08 1.00 2.49) = 57.266% kept T HA LYS+ 44 - QG2 VAL 62 4.19 +/- 0.54 33.400% * 49.8983% (0.09 1.21 1.04) = 42.600% HA GLU- 64 - QG2 VAL 62 6.46 +/- 0.88 2.957% * 1.6813% (0.19 0.02 7.35) = 0.127% T HA VAL 73 - QG2 VAL 62 12.75 +/- 1.60 0.052% * 2.5082% (0.29 0.02 0.02) = 0.003% T HA GLU- 64 - QG1 VAL 47 12.47 +/- 1.51 0.038% * 1.4485% (0.17 0.02 0.02) = 0.001% HA ASP- 82 - QG2 VAL 62 15.76 +/- 3.63 0.038% * 0.9754% (0.11 0.02 0.02) = 0.001% T HA VAL 73 - QG1 VAL 47 15.23 +/- 1.28 0.012% * 2.1609% (0.25 0.02 0.02) = 0.001% HA ASP- 82 - QG1 VAL 47 15.59 +/- 3.85 0.029% * 0.8404% (0.10 0.02 0.02) = 0.001% T HA GLU- 109 - QG1 VAL 47 21.56 +/- 4.05 0.006% * 0.3921% (0.04 0.02 0.02) = 0.000% HA MET 126 - QG2 VAL 62 28.27 +/- 5.84 0.001% * 2.3308% (0.27 0.02 0.02) = 0.000% HA GLU- 109 - QG2 VAL 62 23.04 +/- 3.06 0.002% * 0.4552% (0.05 0.02 0.02) = 0.000% HA MET 126 - QG1 VAL 47 28.77 +/- 3.77 0.000% * 2.0081% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Not enough quality. Peak unassigned. Peak 116 (3.84, 0.95, 22.05 ppm): 7 chemical-shift based assignments, quality = 0.0984, support = 1.21, residual support = 1.04: T HA LYS+ 44 - QG2 VAL 62 4.19 +/- 0.54 86.421% * 91.2471% (0.10 1.21 1.04) = 99.741% kept HA ILE 48 - QG2 VAL 62 6.12 +/- 0.82 13.554% * 1.5092% (0.10 0.02 19.83) = 0.259% HD3 PRO 86 - QG2 VAL 62 19.66 +/- 1.37 0.012% * 2.3518% (0.15 0.02 0.02) = 0.000% HD3 PRO 116 - QG2 VAL 62 22.33 +/- 1.43 0.005% * 1.1575% (0.08 0.02 0.02) = 0.000% HA2 GLY 92 - QG2 VAL 62 24.99 +/- 1.55 0.003% * 1.7078% (0.11 0.02 0.02) = 0.000% HA VAL 87 - QG2 VAL 62 23.51 +/- 1.90 0.004% * 0.8690% (0.06 0.02 0.02) = 0.000% HB3 SER 88 - QG2 VAL 62 25.82 +/- 2.32 0.002% * 1.1575% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 119 (3.72, -0.04, 22.26 ppm): Eliminated by volume filter. No tentative assignment possible. 3 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 PRO 104 - QD1 LEU 74 9.03 +/- 1.58 66.855% * 12.2088% (0.09 0.02 0.02) = 42.614% HA LEU 43 - QD1 LEU 74 11.04 +/- 1.11 27.528% * 27.6585% (0.20 0.02 0.02) = 39.752% HA ILE 48 - QD1 LEU 74 14.59 +/- 1.55 5.617% * 60.1327% (0.44 0.02 0.02) = 17.634% Peak unassigned. Peak 126 (3.59, 3.58, 63.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (3.45, 0.95, 22.08 ppm): 8 chemical-shift based assignments, quality = 0.213, support = 3.42, residual support = 44.7: O T HA VAL 62 - QG2 VAL 62 2.44 +/- 0.33 99.047% * 97.8667% (0.21 3.42 44.67) = 99.999% kept HA ILE 48 - QG2 VAL 62 6.12 +/- 0.82 0.792% * 0.1270% (0.05 0.02 19.83) = 0.001% HD3 PRO 31 - QG2 VAL 62 8.02 +/- 0.81 0.113% * 0.2269% (0.08 0.02 0.02) = 0.000% HA THR 39 - QG2 VAL 62 10.42 +/- 1.02 0.023% * 0.2486% (0.09 0.02 0.02) = 0.000% HB2 SER 69 - QG2 VAL 62 11.43 +/- 1.36 0.014% * 0.3667% (0.14 0.02 0.02) = 0.000% HA1 GLY 71 - QG2 VAL 62 12.96 +/- 1.90 0.008% * 0.2486% (0.09 0.02 0.02) = 0.000% HA VAL 80 - QG2 VAL 62 16.39 +/- 1.75 0.001% * 0.5244% (0.20 0.02 0.02) = 0.000% HB THR 79 - QG2 VAL 62 17.64 +/- 3.64 0.002% * 0.3911% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 133 (3.45, 0.73, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 138 (3.08, 0.89, 22.12 ppm): 6 chemical-shift based assignments, quality = 0.769, support = 3.25, residual support = 40.0: O T HA VAL 47 - QG1 VAL 47 2.50 +/- 0.26 51.762% * 98.6227% (0.77 3.26 40.05) = 99.834% kept O T HA VAL 47 - QG2 VAL 47 2.57 +/- 0.45 48.005% * 0.1765% (0.22 0.02 40.05) = 0.166% HA1 GLY 58 - QG1 VAL 47 8.07 +/- 1.22 0.061% * 0.2441% (0.31 0.02 0.02) = 0.000% HB3 ASP- 25 - QG1 VAL 47 9.80 +/- 1.42 0.016% * 0.6858% (0.87 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 47 7.94 +/- 1.52 0.128% * 0.0711% (0.09 0.02 0.02) = 0.000% HB3 ASP- 25 - QG2 VAL 47 9.59 +/- 1.41 0.029% * 0.1998% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 139 (2.84, 0.93, 22.15 ppm): 4 chemical-shift based assignments, quality = 0.252, support = 0.966, residual support = 4.33: HA1 GLY 58 - QG2 VAL 62 3.98 +/- 0.79 97.652% * 94.8919% (0.25 0.97 4.33) = 99.942% kept HA1 GLY 58 - QG1 VAL 47 8.07 +/- 1.22 2.340% * 2.3090% (0.30 0.02 0.02) = 0.058% HB3 ASN 119 - QG1 VAL 47 24.07 +/- 2.63 0.005% * 1.5126% (0.19 0.02 0.02) = 0.000% HB3 ASN 119 - QG2 VAL 62 26.07 +/- 2.43 0.003% * 1.2865% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 140 (2.48, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 142 (2.46, 0.96, 22.04 ppm): 4 chemical-shift based assignments, quality = 0.0753, support = 0.731, residual support = 3.28: HA1 GLY 58 - QG2 VAL 62 3.98 +/- 0.79 66.874% * 59.2318% (0.10 0.97 4.33) = 75.640% kept HG3 GLU- 45 - QG2 VAL 62 4.70 +/- 0.78 32.208% * 39.5790% (0.05 1.42 8.71) = 24.343% HB VAL 40 - QG2 VAL 62 9.16 +/- 1.08 0.908% * 0.9601% (0.08 0.02 0.02) = 0.017% HG3 PRO 35 - QG2 VAL 62 18.55 +/- 0.71 0.009% * 0.2290% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 143 (2.23, 4.28, 63.44 ppm): 26 chemical-shift based assignments, quality = 0.029, support = 0.964, residual support = 9.42: HB2 LYS+ 113 - HA PRO 112 4.67 +/- 0.25 81.465% * 20.5121% (0.03 1.00 9.77) = 96.368% kept HG3 GLU- 75 - HA PRO 104 9.27 +/- 2.13 4.271% * 6.5818% (0.48 0.02 0.02) = 1.621% HG3 GLU- 18 - HA PRO 112 7.81 +/- 1.34 6.873% * 1.8591% (0.14 0.02 0.02) = 0.737% HG3 GLU- 18 - HA PRO 104 12.34 +/- 2.46 0.796% * 6.3943% (0.47 0.02 0.02) = 0.294% HG3 GLU- 107 - HA PRO 104 11.03 +/- 1.28 0.682% * 6.1847% (0.45 0.02 0.02) = 0.243% HG3 MET 118 - HA PRO 112 11.62 +/- 2.79 1.828% * 2.0319% (0.15 0.02 0.02) = 0.214% HB2 LYS+ 113 - HA PRO 104 11.17 +/- 2.13 1.377% * 1.4110% (0.10 0.02 0.02) = 0.112% HG3 GLU- 109 - HA PRO 104 12.50 +/- 1.84 0.352% * 5.1774% (0.38 0.02 0.02) = 0.105% HG3 MET 118 - HA PRO 104 13.94 +/- 2.41 0.242% * 6.9888% (0.51 0.02 0.02) = 0.098% HG3 GLU- 109 - HA PRO 112 10.37 +/- 1.55 1.088% * 1.5053% (0.11 0.02 0.02) = 0.094% HB VAL 80 - HA PRO 104 13.72 +/- 2.81 0.514% * 1.9824% (0.15 0.02 0.02) = 0.059% HG3 GLU- 75 - HA PRO 112 15.24 +/- 3.18 0.190% * 1.9136% (0.14 0.02 0.02) = 0.021% HG3 GLU- 107 - HA PRO 112 14.12 +/- 2.04 0.187% * 1.7982% (0.13 0.02 0.02) = 0.019% HG3 MET 126 - HA PRO 104 18.41 +/- 2.56 0.031% * 4.6124% (0.34 0.02 0.02) = 0.008% HB VAL 80 - HA PRO 112 17.03 +/- 2.87 0.075% * 0.5764% (0.04 0.02 0.02) = 0.002% HG3 MET 126 - HA PRO 112 22.57 +/- 3.13 0.009% * 1.3410% (0.10 0.02 0.02) = 0.001% HB2 GLU- 50 - HA PRO 104 28.96 +/- 3.87 0.002% * 5.9554% (0.44 0.02 0.02) = 0.001% HA1 GLY 58 - HA PRO 104 26.14 +/- 4.08 0.004% * 2.6697% (0.20 0.02 0.02) = 0.001% HG2 GLU- 56 - HA PRO 104 29.45 +/- 3.64 0.002% * 4.6124% (0.34 0.02 0.02) = 0.000% HB2 GLU- 50 - HA PRO 112 27.13 +/- 4.04 0.003% * 1.7315% (0.13 0.02 0.02) = 0.000% HB3 PRO 52 - HA PRO 104 34.99 +/- 3.33 0.001% * 7.1299% (0.52 0.02 0.02) = 0.000% HA1 GLY 58 - HA PRO 112 26.35 +/- 2.84 0.003% * 0.7762% (0.06 0.02 0.02) = 0.000% HG2 GLU- 56 - HA PRO 112 29.32 +/- 2.63 0.002% * 1.3410% (0.10 0.02 0.02) = 0.000% HG3 GLU- 54 - HA PRO 104 32.92 +/- 4.05 0.001% * 2.2006% (0.16 0.02 0.02) = 0.000% HB3 PRO 52 - HA PRO 112 32.96 +/- 3.19 0.001% * 2.0730% (0.15 0.02 0.02) = 0.000% HG3 GLU- 54 - HA PRO 112 31.84 +/- 3.34 0.001% * 0.6398% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 144 (2.04, 0.95, 22.08 ppm): 14 chemical-shift based assignments, quality = 0.224, support = 3.42, residual support = 44.6: O T HB VAL 62 - QG2 VAL 62 2.11 +/- 0.01 82.620% * 95.8591% (0.22 3.42 44.67) = 99.931% kept HB2 GLU- 45 - QG2 VAL 62 4.64 +/- 1.19 4.381% * 0.4721% (0.19 0.02 8.71) = 0.026% HB3 GLU- 45 - QG2 VAL 62 5.28 +/- 1.29 3.712% * 0.4104% (0.16 0.02 8.71) = 0.019% T HB2 LYS+ 44 - QG2 VAL 62 3.56 +/- 0.63 5.336% * 0.2751% (0.11 0.02 1.04) = 0.019% HG2 GLU- 64 - QG2 VAL 62 4.71 +/- 1.18 3.919% * 0.0990% (0.04 0.02 7.35) = 0.005% HB3 PRO 31 - QG2 VAL 62 8.40 +/- 0.59 0.023% * 0.2751% (0.11 0.02 0.02) = 0.000% HG3 ARG+ 53 - QG2 VAL 62 12.60 +/- 1.91 0.006% * 0.1119% (0.04 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 62 14.41 +/- 1.97 0.002% * 0.3577% (0.14 0.02 0.02) = 0.000% T HB3 LYS+ 110 - QG2 VAL 62 20.89 +/- 2.76 0.000% * 0.5455% (0.22 0.02 0.02) = 0.000% HB2 PRO 112 - QG2 VAL 62 18.86 +/- 2.73 0.000% * 0.2121% (0.08 0.02 0.02) = 0.000% HB3 PRO 112 - QG2 VAL 62 18.92 +/- 2.81 0.000% * 0.1744% (0.07 0.02 0.02) = 0.000% T HG3 PRO 86 - QG2 VAL 62 21.42 +/- 1.43 0.000% * 0.5602% (0.22 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 62 23.66 +/- 3.35 0.000% * 0.4903% (0.20 0.02 0.02) = 0.000% HG2 PRO 116 - QG2 VAL 62 23.42 +/- 1.67 0.000% * 0.1571% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 145 (1.66, 4.28, 63.54 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HG3 ARG+ 84 - HA PRO 104 11.84 +/- 1.69 20.913% * 20.2486% (0.43 0.02 0.02) = 39.127% HB3 MET 97 - HA PRO 104 12.25 +/- 1.73 17.591% * 16.3585% (0.35 0.02 0.02) = 26.590% HB3 MET 97 - HA PRO 112 10.29 +/- 1.49 40.613% * 4.4694% (0.10 0.02 0.02) = 16.772% HB3 ARG+ 22 - HA PRO 104 17.77 +/- 4.44 4.954% * 14.7035% (0.31 0.02 0.02) = 6.730% T HB3 MET 126 - HA PRO 104 18.20 +/- 2.52 2.570% * 19.1969% (0.41 0.02 0.02) = 4.558% T HG3 ARG+ 84 - HA PRO 112 13.72 +/- 1.60 8.407% * 5.5323% (0.12 0.02 0.02) = 4.298% HB3 ARG+ 22 - HA PRO 112 17.25 +/- 3.98 4.175% * 4.0172% (0.09 0.02 0.02) = 1.550% HB3 MET 126 - HA PRO 112 22.29 +/- 3.24 0.707% * 5.2449% (0.11 0.02 0.02) = 0.343% HD3 LYS+ 55 - HA PRO 104 34.40 +/- 3.90 0.033% * 8.0337% (0.17 0.02 0.02) = 0.024% HD3 LYS+ 55 - HA PRO 112 33.49 +/- 3.55 0.038% * 2.1949% (0.05 0.02 0.02) = 0.008% Peak unassigned. Peak 147 (1.19, -0.03, 22.24 ppm): 6 chemical-shift based assignments, quality = 0.345, support = 4.36, residual support = 92.5: O HG LEU 74 - QD1 LEU 74 2.10 +/- 0.01 68.475% * 98.5527% (0.35 4.37 92.65) = 99.858% kept O HB2 LEU 74 - QD1 LEU 74 2.48 +/- 0.36 30.968% * 0.3039% (0.23 0.02 92.65) = 0.139% HB3 LYS+ 66 - QD1 LEU 74 6.78 +/- 2.26 0.502% * 0.3227% (0.25 0.02 0.02) = 0.002% T HB ILE 68 - QD1 LEU 74 7.37 +/- 0.91 0.052% * 0.4688% (0.36 0.02 0.02) = 0.000% QG2 THR 106 - QD1 LEU 74 12.59 +/- 1.85 0.003% * 0.2472% (0.19 0.02 0.02) = 0.000% HG3 PRO 59 - QD1 LEU 74 16.33 +/- 2.92 0.001% * 0.1046% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 150 (0.90, -0.03, 22.25 ppm): 13 chemical-shift based assignments, quality = 0.191, support = 4.37, residual support = 92.6: O HG LEU 74 - QD1 LEU 74 2.10 +/- 0.01 96.628% * 93.6424% (0.19 4.37 92.65) = 99.979% kept QD1 LEU 67 - QD1 LEU 74 5.09 +/- 1.13 1.589% * 0.7516% (0.34 0.02 0.02) = 0.013% QG2 VAL 73 - QD1 LEU 74 5.05 +/- 1.04 1.173% * 0.3152% (0.14 0.02 18.32) = 0.004% QG1 VAL 80 - QD1 LEU 74 8.45 +/- 1.75 0.337% * 0.6140% (0.27 0.02 0.02) = 0.002% HG13 ILE 68 - QD1 LEU 74 7.43 +/- 1.30 0.130% * 0.7253% (0.32 0.02 0.02) = 0.001% QG1 VAL 40 - QD1 LEU 74 7.55 +/- 1.36 0.096% * 0.3152% (0.14 0.02 0.02) = 0.000% QG2 VAL 105 - QD1 LEU 74 10.76 +/- 1.75 0.013% * 0.7667% (0.34 0.02 0.02) = 0.000% QG1 VAL 47 - QD1 LEU 74 10.36 +/- 1.24 0.009% * 0.7650% (0.34 0.02 0.02) = 0.000% QG2 VAL 47 - QD1 LEU 74 10.46 +/- 1.29 0.009% * 0.3732% (0.17 0.02 0.02) = 0.000% QG1 VAL 122 - QD1 LEU 74 11.45 +/- 1.96 0.006% * 0.4960% (0.22 0.02 0.02) = 0.000% QG2 VAL 122 - QD1 LEU 74 11.53 +/- 2.23 0.006% * 0.1517% (0.07 0.02 0.02) = 0.000% QG2 VAL 87 - QD1 LEU 74 14.64 +/- 1.72 0.001% * 0.7400% (0.33 0.02 0.02) = 0.000% QG2 VAL 125 - QD1 LEU 74 15.47 +/- 3.17 0.002% * 0.3438% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 154 (0.12, 0.90, 22.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 155 (-0.03, 0.72, 22.14 ppm): 1 chemical-shift based assignment, quality = 0.00626, support = 0.02, residual support = 0.02: QD1 LEU 74 - QG2 VAL 94 10.44 +/- 1.36 100.000% *100.0000% (0.01 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 4.94 A, eliminated. Peak unassigned. Peak 157 (8.96, 0.70, 21.70 ppm): 4 chemical-shift based assignments, quality = 0.417, support = 3.56, residual support = 18.1: HN THR 96 - QG2 VAL 94 3.76 +/- 0.35 92.984% * 97.9748% (0.42 3.57 18.14) = 99.927% kept HN MET 97 - QG2 VAL 94 6.08 +/- 0.56 6.876% * 0.9621% (0.73 0.02 0.02) = 0.073% HN PHE 21 - QG2 VAL 94 12.30 +/- 0.69 0.085% * 0.4352% (0.33 0.02 0.02) = 0.000% HN ARG+ 22 - QG2 VAL 94 13.41 +/- 1.04 0.054% * 0.6279% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 158 (8.78, 1.11, 21.74 ppm): 16 chemical-shift based assignments, quality = 0.18, support = 2.49, residual support = 14.8: HN VAL 62 - QG2 THR 61 3.21 +/- 0.86 47.958% * 49.8057% (0.34 4.76 28.29) = 52.298% kept HN THR 95 - QG2 THR 95 3.21 +/- 0.56 47.194% * 46.1277% (0.35 4.35 19.43) = 47.664% HN THR 95 - QG2 THR 96 5.66 +/- 0.67 2.404% * 0.4890% (0.80 0.02 23.63) = 0.026% HN SER 69 - QG2 THR 95 9.12 +/- 2.50 1.802% * 0.1875% (0.31 0.02 0.02) = 0.007% HN SER 69 - QG2 THR 96 7.68 +/- 0.89 0.508% * 0.4328% (0.71 0.02 0.02) = 0.005% HN PHE 34 - QG2 THR 96 12.36 +/- 0.84 0.023% * 0.2825% (0.46 0.02 0.02) = 0.000% HN SER 69 - QG2 THR 61 13.49 +/- 1.83 0.013% * 0.4836% (0.79 0.02 0.02) = 0.000% HN THR 95 - QG2 THR 79 13.22 +/- 2.30 0.018% * 0.3298% (0.54 0.02 0.02) = 0.000% HN PHE 34 - QG2 THR 95 12.19 +/- 2.09 0.048% * 0.1224% (0.20 0.02 0.02) = 0.000% HN SER 69 - QG2 THR 79 13.27 +/- 1.58 0.013% * 0.2918% (0.48 0.02 0.02) = 0.000% HN PHE 34 - QG2 THR 61 16.72 +/- 1.75 0.004% * 0.3156% (0.52 0.02 0.02) = 0.000% HN VAL 62 - QG2 THR 96 15.70 +/- 2.29 0.006% * 0.1873% (0.31 0.02 0.02) = 0.000% HN VAL 62 - QG2 THR 79 18.68 +/- 4.66 0.006% * 0.1263% (0.21 0.02 0.02) = 0.000% HN PHE 34 - QG2 THR 79 18.54 +/- 2.37 0.002% * 0.1905% (0.31 0.02 0.02) = 0.000% HN THR 95 - QG2 THR 61 22.32 +/- 2.29 0.000% * 0.5464% (0.90 0.02 0.02) = 0.000% HN VAL 62 - QG2 THR 95 18.87 +/- 2.01 0.002% * 0.0811% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 159 (8.79, 0.69, 21.70 ppm): 4 chemical-shift based assignments, quality = 0.811, support = 4.82, residual support = 13.3: HN THR 95 - QG2 VAL 94 2.85 +/- 0.55 99.953% * 99.3391% (0.81 4.82 13.32) = 100.000% kept HN SER 69 - QG2 VAL 94 11.76 +/- 1.41 0.036% * 0.4766% (0.94 0.02 0.02) = 0.000% HN PHE 34 - QG2 VAL 94 14.76 +/- 1.72 0.011% * 0.0865% (0.17 0.02 0.02) = 0.000% HN ASN 57 - QG2 VAL 94 24.32 +/- 1.08 0.000% * 0.0977% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 160 (8.61, 0.68, 21.70 ppm): 4 chemical-shift based assignments, quality = 0.242, support = 0.0136, residual support = 0.257: HN SER 85 - QG2 VAL 94 6.59 +/- 1.54 77.353% * 23.5072% (0.36 0.02 0.38) = 67.753% kept HN LYS+ 20 - QG2 VAL 94 9.23 +/- 0.66 15.478% * 50.1532% (0.76 0.02 0.02) = 28.924% HN VAL 80 - QG2 VAL 94 11.62 +/- 2.12 6.963% * 12.3951% (0.19 0.02 0.02) = 3.216% HN THR 39 - QG2 VAL 94 19.53 +/- 1.50 0.207% * 13.9445% (0.21 0.02 0.02) = 0.108% Distance limit 5.50 A violated in 13 structures by 1.37 A, eliminated. Peak unassigned. Peak 161 (8.27, 1.17, 21.82 ppm): 5 chemical-shift based assignments, quality = 0.172, support = 3.56, residual support = 19.0: HN THR 106 - QG2 THR 106 3.24 +/- 0.67 98.172% * 97.3937% (0.17 3.56 18.98) = 99.988% kept HN ASP- 115 - QG2 THR 106 13.15 +/- 2.76 1.658% * 0.6370% (0.20 0.02 0.02) = 0.011% HN ALA 91 - QG2 THR 106 14.77 +/- 2.61 0.148% * 0.2227% (0.07 0.02 0.02) = 0.000% HN ASN 89 - QG2 THR 106 17.77 +/- 3.10 0.021% * 1.0643% (0.33 0.02 0.02) = 0.000% HN ASP- 28 - QG2 THR 106 24.36 +/- 4.16 0.001% * 0.6824% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 162 (7.99, -0.11, 21.90 ppm): 4 chemical-shift based assignments, quality = 0.948, support = 5.05, residual support = 42.3: HN LEU 43 - QD1 LEU 43 3.60 +/- 0.36 99.918% * 99.5608% (0.95 5.05 42.33) = 100.000% kept HN SER 27 - QD1 LEU 43 12.86 +/- 0.63 0.055% * 0.0895% (0.22 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 43 16.13 +/- 2.78 0.025% * 0.0895% (0.22 0.02 0.02) = 0.000% HN MET 126 - QD1 LEU 43 24.61 +/- 3.33 0.001% * 0.2602% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 163 (7.80, 1.32, 21.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 164 (7.44, 1.12, 21.77 ppm): 4 chemical-shift based assignments, quality = 0.686, support = 3.07, residual support = 22.4: HN THR 61 - QG2 THR 61 3.06 +/- 0.62 99.988% * 98.7679% (0.69 3.07 22.39) = 100.000% kept HN THR 61 - QG2 THR 96 18.75 +/- 2.54 0.004% * 0.7701% (0.82 0.02 0.02) = 0.000% HN THR 61 - QG2 THR 79 21.21 +/- 4.57 0.006% * 0.3187% (0.34 0.02 0.02) = 0.000% HN THR 61 - QG2 THR 95 21.88 +/- 2.08 0.001% * 0.1434% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 165 (7.34, 1.32, 21.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 166 (7.34, -0.11, 21.86 ppm): 7 chemical-shift based assignments, quality = 0.612, support = 0.478, residual support = 1.32: QE PHE 34 - QD1 LEU 43 3.82 +/- 0.67 44.633% * 58.6899% (0.96 0.75 2.07) = 63.682% kept QD PHE 34 - QD1 LEU 43 3.95 +/- 0.64 40.555% * 36.3164% (0.59 0.75 2.07) = 35.804% HZ PHE 34 - QD1 LEU 43 5.19 +/- 1.12 11.971% * 1.5651% (0.96 0.02 2.07) = 0.455% HN VAL 47 - QD1 LEU 43 6.35 +/- 0.65 2.735% * 0.8400% (0.52 0.02 0.02) = 0.056% HZ2 TRP 51 - QD1 LEU 43 13.16 +/- 0.83 0.036% * 1.5651% (0.96 0.02 0.02) = 0.001% HN ARG+ 84 - QD1 LEU 43 13.31 +/- 2.16 0.056% * 0.7772% (0.48 0.02 0.02) = 0.001% HE22 GLN 102 - QD1 LEU 43 16.05 +/- 1.68 0.014% * 0.2464% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 167 (7.05, 1.32, 21.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 168 (7.04, -0.10, 21.91 ppm): 2 chemical-shift based assignments, quality = 0.97, support = 1.2, residual support = 3.5: QE PHE 21 - QD1 LEU 43 5.20 +/- 0.35 97.096% * 98.9968% (0.97 1.20 3.50) = 99.970% kept QD TYR 83 - QD1 LEU 43 10.47 +/- 1.69 2.904% * 1.0032% (0.59 0.02 0.02) = 0.030% Distance limit 5.50 A violated in 4 structures by 0.03 A, kept. Peak 169 (6.87, -0.11, 21.86 ppm): 3 chemical-shift based assignments, quality = 0.392, support = 0.0143, residual support = 2.5: QD PHE 21 - QD1 LEU 43 5.59 +/- 0.47 75.208% * 28.0651% (0.55 0.02 3.50) = 71.428% kept HZ PHE 21 - QD1 LEU 43 6.93 +/- 0.71 24.761% * 34.0510% (0.67 0.02 3.50) = 28.533% HD21 ASN 119 - QD1 LEU 43 22.07 +/- 3.21 0.031% * 37.8839% (0.74 0.02 0.02) = 0.040% Distance limit 5.50 A violated in 9 structures by 0.21 A, eliminated. Peak unassigned. Peak 170 (4.84, 0.70, 21.72 ppm): 3 chemical-shift based assignments, quality = 0.553, support = 3.05, residual support = 18.1: HA THR 96 - QG2 VAL 94 4.21 +/- 0.46 96.116% * 99.4813% (0.55 3.05 18.14) = 99.985% kept HA MET 97 - QG2 VAL 94 7.33 +/- 0.65 3.574% * 0.3902% (0.33 0.02 0.02) = 0.015% HA GLU- 107 - QG2 VAL 94 12.15 +/- 1.45 0.310% * 0.1285% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.79, 1.17, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.166, support = 1.83, residual support = 6.94: HA GLU- 107 - QG2 THR 106 4.26 +/- 0.47 97.610% * 95.1273% (0.17 1.83 6.94) = 99.963% kept HA PRO 116 - QG2 THR 106 13.99 +/- 2.84 0.905% * 1.4648% (0.23 0.02 0.02) = 0.014% HA LYS+ 113 - QG2 THR 106 11.55 +/- 2.09 0.691% * 1.9125% (0.31 0.02 0.02) = 0.014% HA ASP- 115 - QG2 THR 106 13.36 +/- 3.10 0.612% * 1.1219% (0.18 0.02 0.02) = 0.007% HA MET 97 - QG2 THR 106 13.21 +/- 1.82 0.181% * 0.3735% (0.06 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.72, 1.11, 21.83 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA2 GLY 30 - QG2 THR 96 9.37 +/- 1.26 33.351% * 13.5376% (0.79 0.02 0.02) = 49.697% HA PRO 31 - QG2 THR 96 10.73 +/- 0.97 13.366% * 15.0615% (0.87 0.02 0.02) = 22.159% HA2 GLY 30 - QG2 THR 61 14.87 +/- 2.51 3.941% * 14.9681% (0.87 0.02 0.02) = 6.493% HA PRO 31 - QG2 THR 61 14.00 +/- 1.79 3.397% * 16.6530% (0.97 0.02 0.02) = 6.228% HA PRO 31 - QG2 THR 95 12.72 +/- 1.54 7.295% * 5.5756% (0.32 0.02 0.02) = 4.477% HA2 GLY 30 - QG2 THR 95 12.40 +/- 1.17 7.026% * 5.0114% (0.29 0.02 0.02) = 3.875% HA2 GLY 30 - QG2 THR 79 17.80 +/- 3.80 1.816% * 10.2539% (0.59 0.02 0.02) = 2.050% HA MET 118 - QG2 THR 95 10.66 +/- 2.08 20.315% * 0.8622% (0.05 0.02 0.02) = 1.928% HA MET 118 - QG2 THR 96 12.75 +/- 1.49 6.051% * 2.3291% (0.14 0.02 0.02) = 1.551% HA PRO 31 - QG2 THR 79 18.34 +/- 2.67 0.819% * 11.4082% (0.66 0.02 0.02) = 1.029% HA MET 118 - QG2 THR 79 17.30 +/- 4.38 2.588% * 1.7641% (0.10 0.02 0.02) = 0.503% HA MET 118 - QG2 THR 61 29.54 +/- 2.62 0.035% * 2.5752% (0.15 0.02 0.02) = 0.010% Peak unassigned. Peak 173 (4.52, 1.32, 21.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 182 (4.37, 1.11, 21.80 ppm): 48 chemical-shift based assignments, quality = 0.17, support = 3.1, residual support = 20.7: O T HB THR 61 - QG2 THR 61 2.16 +/- 0.02 69.522% * 53.5929% (0.18 3.35 22.39) = 92.464% kept O HA THR 95 - QG2 THR 95 2.63 +/- 0.27 24.373% * 12.3384% (0.04 3.41 19.43) = 7.463% HA LYS+ 60 - QG2 THR 61 4.61 +/- 0.76 1.142% * 1.4495% (0.83 0.02 11.34) = 0.041% HA THR 95 - QG2 THR 96 4.19 +/- 0.78 2.455% * 0.2517% (0.14 0.02 23.63) = 0.015% HA ASN 57 - QG2 THR 61 8.24 +/- 2.36 0.184% * 1.2942% (0.74 0.02 0.02) = 0.006% HA2 GLY 26 - QG2 THR 61 10.56 +/- 3.34 0.098% * 1.5598% (0.90 0.02 0.02) = 0.004% HA VAL 94 - QG2 THR 95 4.63 +/- 0.88 1.998% * 0.0724% (0.04 0.02 13.32) = 0.004% HA1 GLY 26 - QG2 THR 61 10.92 +/- 3.33 0.069% * 1.1102% (0.64 0.02 0.02) = 0.002% HA VAL 94 - QG2 THR 96 6.89 +/- 0.95 0.113% * 0.2517% (0.14 0.02 18.14) = 0.001% HA LYS+ 117 - QG2 THR 95 11.52 +/- 2.38 0.018% * 0.4210% (0.24 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 61 13.25 +/- 2.27 0.003% * 0.9151% (0.53 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 96 13.25 +/- 1.64 0.002% * 1.4633% (0.84 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 61 15.08 +/- 2.31 0.001% * 1.5598% (0.90 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 96 15.52 +/- 1.71 0.001% * 1.5746% (0.91 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 79 20.62 +/- 6.04 0.001% * 0.9258% (0.53 0.02 0.02) = 0.000% HA THR 95 - QG2 THR 79 12.57 +/- 2.45 0.004% * 0.1480% (0.09 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 61 17.59 +/- 2.53 0.000% * 1.3500% (0.78 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 79 17.88 +/- 3.17 0.001% * 0.8604% (0.50 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 96 14.39 +/- 1.88 0.001% * 0.4068% (0.23 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 96 16.76 +/- 0.75 0.000% * 1.5746% (0.91 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 95 13.25 +/- 2.21 0.004% * 0.1171% (0.07 0.02 0.02) = 0.000% HA1 GLY 26 - QG2 THR 96 16.92 +/- 1.71 0.000% * 1.1208% (0.64 0.02 0.02) = 0.000% HA VAL 94 - QG2 THR 79 13.46 +/- 2.46 0.002% * 0.1480% (0.09 0.02 0.02) = 0.000% HA1 GLY 26 - QG2 THR 79 21.95 +/- 6.11 0.001% * 0.6590% (0.38 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 96 17.69 +/- 0.98 0.000% * 1.3628% (0.78 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 96 19.86 +/- 2.60 0.000% * 1.4633% (0.84 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 95 16.99 +/- 2.19 0.000% * 0.4531% (0.26 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 79 23.14 +/- 5.81 0.000% * 0.7682% (0.44 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 96 20.11 +/- 1.82 0.000% * 1.3065% (0.75 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 95 17.04 +/- 2.18 0.000% * 0.3921% (0.23 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 79 21.13 +/- 3.59 0.000% * 0.8013% (0.46 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 79 22.60 +/- 4.41 0.000% * 0.8604% (0.50 0.02 0.02) = 0.000% T HB THR 61 - QG2 THR 96 17.57 +/- 2.59 0.000% * 0.3229% (0.19 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 96 20.17 +/- 1.87 0.000% * 0.9237% (0.53 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 79 16.58 +/- 2.17 0.001% * 0.2392% (0.14 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 79 21.16 +/- 2.69 0.000% * 0.9258% (0.53 0.02 0.02) = 0.000% T HB THR 61 - QG2 THR 79 20.02 +/- 4.87 0.000% * 0.1899% (0.11 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 95 19.39 +/- 1.61 0.000% * 0.4531% (0.26 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 79 25.59 +/- 5.19 0.000% * 0.5431% (0.31 0.02 0.02) = 0.000% HA1 GLY 26 - QG2 THR 95 20.76 +/- 1.60 0.000% * 0.3225% (0.19 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 95 22.79 +/- 2.11 0.000% * 0.4210% (0.24 0.02 0.02) = 0.000% HA THR 95 - QG2 THR 61 21.17 +/- 2.22 0.000% * 0.2494% (0.14 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 95 23.67 +/- 2.11 0.000% * 0.3759% (0.22 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 61 30.24 +/- 2.96 0.000% * 1.4495% (0.83 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 95 23.45 +/- 1.97 0.000% * 0.2658% (0.15 0.02 0.02) = 0.000% HA VAL 94 - QG2 THR 61 23.83 +/- 2.26 0.000% * 0.2494% (0.14 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 95 20.71 +/- 2.12 0.000% * 0.0929% (0.05 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 61 29.72 +/- 2.85 0.000% * 0.4030% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 184 (4.31, 1.17, 21.82 ppm): 7 chemical-shift based assignments, quality = 0.0787, support = 1.96, residual support = 18.9: O T HA THR 106 - QG2 THR 106 2.68 +/- 0.38 96.191% * 86.2540% (0.08 1.96 18.98) = 99.834% kept HA PRO 112 - QG2 THR 106 9.27 +/- 2.18 3.271% * 3.7401% (0.34 0.02 0.02) = 0.147% HA PRO 104 - QG2 THR 106 7.15 +/- 0.73 0.487% * 3.1659% (0.28 0.02 0.02) = 0.019% T HA VAL 94 - QG2 THR 106 11.62 +/- 1.50 0.035% * 0.8802% (0.08 0.02 0.02) = 0.000% HA LEU 90 - QG2 THR 106 15.78 +/- 2.87 0.013% * 1.3486% (0.12 0.02 0.02) = 0.000% T HA ILE 29 - QG2 THR 106 21.81 +/- 3.18 0.002% * 3.9187% (0.35 0.02 0.02) = 0.000% HB THR 61 - QG2 THR 106 25.00 +/- 4.43 0.001% * 0.6924% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.17, 1.17, 21.83 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA MET 126 - QG2 THR 106 13.75 +/- 3.17 51.185% * 21.9822% (0.19 0.02 0.02) = 45.106% HA VAL 73 - QG2 THR 106 15.30 +/- 2.03 27.453% * 40.5017% (0.35 0.02 0.02) = 44.573% HB2 SER 88 - QG2 THR 106 18.78 +/- 2.64 12.283% * 10.0544% (0.09 0.02 0.02) = 4.951% T HA LYS+ 44 - QG2 THR 106 21.28 +/- 2.89 6.424% * 16.2007% (0.14 0.02 0.02) = 4.172% HA GLU- 64 - QG2 THR 106 23.82 +/- 3.35 2.656% * 11.2610% (0.10 0.02 0.02) = 1.199% Peak unassigned. Peak 187 (4.11, 1.32, 21.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 189 (3.95, 3.94, 63.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 190 (3.93, 0.70, 21.72 ppm): 9 chemical-shift based assignments, quality = 0.649, support = 1.82, residual support = 18.0: T HB THR 96 - QG2 VAL 94 4.38 +/- 0.43 38.921% * 94.1936% (0.65 1.83 18.14) = 99.267% kept HA1 GLY 114 - QG2 VAL 94 4.07 +/- 0.97 59.233% * 0.4265% (0.27 0.02 4.08) = 0.684% HB3 CYS 121 - QG2 VAL 94 8.91 +/- 1.80 1.026% * 1.0169% (0.65 0.02 0.02) = 0.028% HA VAL 122 - QG2 VAL 94 9.53 +/- 2.64 0.702% * 0.9576% (0.61 0.02 0.02) = 0.018% HA LEU 74 - QG2 VAL 94 14.64 +/- 2.00 0.045% * 1.0374% (0.66 0.02 0.02) = 0.001% HB3 SER 77 - QG2 VAL 94 14.95 +/- 1.87 0.030% * 0.7000% (0.45 0.02 0.02) = 0.001% HB2 SER 77 - QG2 VAL 94 15.18 +/- 1.80 0.025% * 0.5050% (0.32 0.02 0.02) = 0.000% HA LYS+ 44 - QG2 VAL 94 16.58 +/- 0.94 0.014% * 0.9336% (0.59 0.02 0.02) = 0.000% HA ILE 48 - QG2 VAL 94 20.00 +/- 0.75 0.004% * 0.2294% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 196 (3.73, -0.11, 21.88 ppm): 5 chemical-shift based assignments, quality = 0.939, support = 3.31, residual support = 42.3: T HA LEU 43 - QD1 LEU 43 3.06 +/- 0.83 95.860% * 98.7383% (0.94 3.31 42.33) = 99.995% kept HA LYS+ 44 - QD1 LEU 43 5.74 +/- 0.20 3.991% * 0.0917% (0.14 0.02 5.74) = 0.004% HA ILE 48 - QD1 LEU 43 10.35 +/- 0.55 0.110% * 0.5839% (0.92 0.02 0.02) = 0.001% HD3 PRO 104 - QD1 LEU 43 14.93 +/- 1.37 0.020% * 0.4486% (0.71 0.02 0.02) = 0.000% HB3 SER 27 - QD1 LEU 43 14.11 +/- 0.92 0.018% * 0.1375% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 204 (2.11, -0.11, 21.86 ppm): 12 chemical-shift based assignments, quality = 0.985, support = 2.95, residual support = 42.3: O T HB3 LEU 43 - QD1 LEU 43 2.32 +/- 0.15 67.447% * 96.4576% (0.99 2.96 42.33) = 99.878% kept O T HB2 LEU 43 - QD1 LEU 43 2.74 +/- 0.42 32.388% * 0.2454% (0.37 0.02 42.33) = 0.122% HB VAL 47 - QD1 LEU 43 7.02 +/- 0.86 0.143% * 0.1630% (0.25 0.02 0.02) = 0.000% HB VAL 65 - QD1 LEU 43 11.42 +/- 0.95 0.006% * 0.4748% (0.72 0.02 0.02) = 0.000% HG3 GLU- 56 - QD1 LEU 43 13.37 +/- 1.54 0.003% * 0.6538% (0.99 0.02 0.02) = 0.000% HB3 GLU- 75 - QD1 LEU 43 13.58 +/- 0.92 0.002% * 0.6290% (0.95 0.02 0.02) = 0.000% HB2 ASP- 28 - QD1 LEU 43 12.47 +/- 0.99 0.004% * 0.1630% (0.25 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 LEU 43 11.96 +/- 0.52 0.004% * 0.1306% (0.20 0.02 0.02) = 0.000% HB VAL 87 - QD1 LEU 43 19.25 +/- 3.22 0.001% * 0.4491% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 110 - QD1 LEU 43 17.53 +/- 3.06 0.001% * 0.2018% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 110 - QD1 LEU 43 18.04 +/- 3.11 0.001% * 0.1630% (0.25 0.02 0.02) = 0.000% HB VAL 125 - QD1 LEU 43 22.88 +/- 3.42 0.000% * 0.2688% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 214 (1.62, -0.11, 21.89 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 LYS+ 32 - QD1 LEU 43 6.13 +/- 0.76 26.748% * 8.2057% (0.59 0.02 0.02) = 37.645% HB2 LEU 67 - QD1 LEU 43 6.74 +/- 0.94 19.399% * 10.8331% (0.78 0.02 1.49) = 36.044% HB3 LYS+ 32 - QD1 LEU 43 5.36 +/- 0.36 50.695% * 2.3693% (0.17 0.02 0.02) = 20.602% HB ILE 100 - QD1 LEU 43 10.88 +/- 1.60 1.046% * 10.8331% (0.78 0.02 0.02) = 1.944% HG LEU 23 - QD1 LEU 43 10.95 +/- 0.57 0.714% * 9.8240% (0.70 0.02 0.02) = 1.202% HB3 LEU 17 - QD1 LEU 43 12.50 +/- 2.16 0.637% * 9.8240% (0.70 0.02 0.02) = 1.073% HG12 ILE 101 - QD1 LEU 43 12.51 +/- 1.86 0.509% * 10.8331% (0.78 0.02 0.02) = 0.946% HG3 LYS+ 78 - QD1 LEU 43 16.41 +/- 2.63 0.108% * 13.4092% (0.96 0.02 0.02) = 0.249% HG2 LYS+ 110 - QD1 LEU 43 18.03 +/- 3.04 0.071% * 12.1331% (0.87 0.02 0.02) = 0.149% HG3 LYS+ 110 - QD1 LEU 43 17.95 +/- 2.94 0.072% * 11.7354% (0.84 0.02 0.02) = 0.146% Peak unassigned. Peak 224 (1.42, -0.11, 21.88 ppm): 11 chemical-shift based assignments, quality = 0.748, support = 0.974, residual support = 3.8: T QG2 THR 38 - QD1 LEU 43 2.97 +/- 0.88 86.922% * 84.4183% (0.75 0.98 3.81) = 99.720% kept QB ALA 42 - QD1 LEU 43 4.74 +/- 0.57 12.196% * 1.5543% (0.67 0.02 9.43) = 0.258% HD3 LYS+ 44 - QD1 LEU 43 7.32 +/- 0.67 0.454% * 2.2627% (0.98 0.02 5.74) = 0.014% QB ALA 37 - QD1 LEU 43 7.85 +/- 0.62 0.302% * 1.7293% (0.75 0.02 0.02) = 0.007% HG LEU 74 - QD1 LEU 43 10.57 +/- 1.09 0.053% * 0.8532% (0.37 0.02 0.02) = 0.001% HD3 LYS+ 20 - QD1 LEU 43 10.58 +/- 0.93 0.053% * 0.5038% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD1 LEU 43 14.18 +/- 1.82 0.011% * 1.9628% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 60 - QD1 LEU 43 15.48 +/- 1.81 0.005% * 1.3724% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD1 LEU 43 17.37 +/- 1.23 0.002% * 1.8900% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 108 - QD1 LEU 43 21.57 +/- 3.84 0.001% * 2.2627% (0.98 0.02 0.02) = 0.000% HG LEU 90 - QD1 LEU 43 22.78 +/- 2.51 0.001% * 1.1905% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (1.32, 1.32, 21.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 245 (1.17, 1.17, 21.82 ppm): 1 diagonal assignment: QG2 THR 106 - QG2 THR 106 (0.35) kept Peak 256 (1.16, -0.11, 21.88 ppm): 8 chemical-shift based assignments, quality = 0.194, support = 5.63, residual support = 34.8: T HB ILE 68 - QD1 LEU 43 2.58 +/- 0.77 89.149% * 92.4575% (0.19 5.63 34.85) = 99.964% kept QB ALA 33 - QD1 LEU 43 3.98 +/- 0.54 9.760% * 0.2561% (0.15 0.02 0.02) = 0.030% HG3 LYS+ 32 - QD1 LEU 43 6.51 +/- 0.65 0.939% * 0.2561% (0.15 0.02 0.02) = 0.003% HB3 LYS+ 66 - QD1 LEU 43 9.09 +/- 1.13 0.078% * 1.1402% (0.67 0.02 0.02) = 0.001% HG LEU 74 - QD1 LEU 43 10.57 +/- 1.09 0.029% * 1.6384% (0.97 0.02 0.02) = 0.001% HB2 LEU 74 - QD1 LEU 43 11.28 +/- 1.15 0.026% * 1.2053% (0.71 0.02 0.02) = 0.000% HG3 PRO 59 - QD1 LEU 43 15.15 +/- 1.31 0.011% * 1.6599% (0.98 0.02 0.02) = 0.000% QG2 THR 106 - QD1 LEU 43 16.25 +/- 1.89 0.008% * 1.3865% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 258 (1.01, 1.17, 21.82 ppm): 4 chemical-shift based assignments, quality = 0.181, support = 0.0109, residual support = 0.0109: QG1 VAL 99 - QG2 THR 106 11.72 +/- 2.18 47.176% * 33.9449% (0.33 0.02 0.02) = 54.283% kept HG13 ILE 100 - QG2 THR 106 13.09 +/- 2.55 30.974% * 28.1648% (0.28 0.02 0.02) = 29.571% T HG LEU 74 - QG2 THR 106 14.19 +/- 1.90 13.729% * 30.0594% (0.29 0.02 0.02) = 13.989% HG3 LYS+ 20 - QG2 THR 106 18.12 +/- 3.66 8.121% * 7.8309% (0.08 0.02 0.02) = 2.156% Distance limit 4.91 A violated in 20 structures by 6.81 A, eliminated. Peak unassigned. Peak 260 (0.92, -0.11, 21.79 ppm): 13 chemical-shift based assignments, quality = 0.647, support = 0.746, residual support = 34.7: HG13 ILE 68 - QD1 LEU 43 3.63 +/- 0.74 79.383% * 83.6142% (0.65 0.75 34.85) = 99.468% kept QG1 VAL 47 - QD1 LEU 43 5.73 +/- 1.28 14.980% * 1.8014% (0.53 0.02 0.02) = 0.404% QD1 LEU 67 - QD1 LEU 43 6.60 +/- 0.73 3.207% * 2.0220% (0.59 0.02 1.49) = 0.097% QG2 VAL 62 - QD1 LEU 43 7.60 +/- 0.53 1.158% * 0.4296% (0.13 0.02 0.02) = 0.007% QD1 LEU 17 - QD1 LEU 43 11.01 +/- 2.06 0.308% * 1.2484% (0.36 0.02 0.02) = 0.006% QG2 VAL 73 - QD1 LEU 43 10.95 +/- 1.17 0.127% * 2.6341% (0.77 0.02 0.02) = 0.005% HG LEU 74 - QD1 LEU 43 10.57 +/- 1.09 0.154% * 1.6769% (0.49 0.02 0.02) = 0.004% QG2 VAL 87 - QD1 LEU 43 15.98 +/- 2.76 0.079% * 2.1280% (0.62 0.02 0.02) = 0.003% HG12 ILE 29 - QD1 LEU 43 9.47 +/- 0.89 0.340% * 0.4877% (0.14 0.02 0.02) = 0.002% QG1 VAL 80 - QD1 LEU 43 12.57 +/- 2.74 0.129% * 0.6943% (0.20 0.02 0.02) = 0.001% QG2 VAL 105 - QD1 LEU 43 14.03 +/- 2.60 0.050% * 1.6889% (0.49 0.02 0.02) = 0.001% QG1 VAL 105 - QD1 LEU 43 13.51 +/- 2.36 0.061% * 1.1448% (0.33 0.02 0.02) = 0.001% QG1 VAL 122 - QD1 LEU 43 15.17 +/- 1.62 0.025% * 0.4296% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 266 (0.70, -0.10, 21.87 ppm): 9 chemical-shift based assignments, quality = 0.84, support = 0.451, residual support = 0.166: QD1 ILE 19 - QD1 LEU 43 4.57 +/- 0.48 38.435% * 79.5488% (0.86 0.46 0.17) = 97.134% kept HG12 ILE 19 - QD1 LEU 43 5.47 +/- 0.66 13.914% * 3.0160% (0.76 0.02 0.17) = 1.333% QG2 VAL 40 - QD1 LEU 43 4.57 +/- 0.64 40.478% * 0.6911% (0.17 0.02 0.02) = 0.889% HG LEU 67 - QD1 LEU 43 7.19 +/- 0.98 3.486% * 3.8086% (0.96 0.02 1.49) = 0.422% QG2 ILE 48 - QD1 LEU 43 7.75 +/- 0.40 1.874% * 2.2343% (0.56 0.02 0.02) = 0.133% QG1 VAL 62 - QD1 LEU 43 8.12 +/- 0.89 1.349% * 1.0972% (0.28 0.02 0.02) = 0.047% QG2 ILE 101 - QD1 LEU 43 10.42 +/- 1.08 0.317% * 2.7108% (0.68 0.02 0.02) = 0.027% QG2 VAL 94 - QD1 LEU 43 12.25 +/- 1.04 0.110% * 3.1600% (0.80 0.02 0.02) = 0.011% HG2 PRO 59 - QD1 LEU 43 15.43 +/- 1.39 0.036% * 3.7331% (0.94 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 0.50 Peak unassigned. Peak 272 (0.48, -0.11, 21.89 ppm): 1 chemical-shift based assignment, quality = 0.754, support = 3.44, residual support = 42.3: O QD2 LEU 43 - QD1 LEU 43 2.06 +/- 0.06 100.000% *100.0000% (0.75 3.44 42.33) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 280 (-0.10, -0.11, 21.88 ppm): 1 diagonal assignment: QD1 LEU 43 - QD1 LEU 43 (0.98) kept Peak 283 (8.95, 1.09, 21.50 ppm): 12 chemical-shift based assignments, quality = 0.0827, support = 3.35, residual support = 23.7: HN THR 96 - QG2 THR 96 2.56 +/- 0.72 58.181% * 90.0031% (0.08 3.37 23.79) = 99.573% kept HN MET 97 - QG2 THR 96 3.24 +/- 0.83 34.062% * 0.3582% (0.06 0.02 2.62) = 0.232% HN THR 96 - QG2 THR 95 3.56 +/- 0.55 7.046% * 1.3716% (0.21 0.02 23.63) = 0.184% HN MET 97 - QG2 THR 95 5.58 +/- 1.04 0.477% * 0.9194% (0.14 0.02 0.02) = 0.008% HN ARG+ 22 - QG2 THR 61 11.87 +/- 3.24 0.071% * 1.0249% (0.16 0.02 0.02) = 0.001% HN PHE 21 - QG2 THR 96 8.59 +/- 1.47 0.085% * 0.4965% (0.08 0.02 0.02) = 0.001% HN ARG+ 22 - QG2 THR 96 9.20 +/- 1.75 0.065% * 0.5487% (0.09 0.02 0.02) = 0.001% HN PHE 21 - QG2 THR 61 13.34 +/- 2.73 0.007% * 0.9274% (0.14 0.02 0.02) = 0.000% HN PHE 21 - QG2 THR 95 12.37 +/- 1.35 0.003% * 1.2746% (0.20 0.02 0.02) = 0.000% HN ARG+ 22 - QG2 THR 95 13.51 +/- 1.73 0.003% * 1.4086% (0.22 0.02 0.02) = 0.000% HN MET 97 - QG2 THR 61 17.74 +/- 2.44 0.001% * 0.6690% (0.10 0.02 0.02) = 0.000% HN THR 96 - QG2 THR 61 19.86 +/- 2.30 0.000% * 0.9980% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 284 (8.80, 0.82, 21.52 ppm): 5 chemical-shift based assignments, quality = 0.278, support = 2.42, residual support = 13.3: HN THR 95 - QG1 VAL 94 3.97 +/- 0.69 99.848% * 93.9695% (0.28 2.42 13.32) = 99.998% kept HN SER 69 - QG1 VAL 94 13.48 +/- 1.60 0.103% * 1.2538% (0.45 0.02 0.02) = 0.001% HN LYS+ 32 - QG1 VAL 94 15.07 +/- 1.67 0.046% * 1.6963% (0.61 0.02 0.02) = 0.001% HN ASN 57 - QG1 VAL 94 26.12 +/- 1.27 0.002% * 2.0308% (0.73 0.02 0.02) = 0.000% HN LYS+ 60 - QG1 VAL 94 26.62 +/- 2.40 0.002% * 1.0496% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 285 (8.60, 1.42, 21.47 ppm): 4 chemical-shift based assignments, quality = 0.523, support = 2.73, residual support = 13.9: HN THR 39 - QG2 THR 38 2.51 +/- 0.54 99.954% * 97.7954% (0.52 2.73 13.91) = 100.000% kept HN LYS+ 20 - QG2 THR 38 11.74 +/- 1.05 0.026% * 1.0223% (0.75 0.02 0.02) = 0.000% HN VAL 73 - QG2 THR 38 12.95 +/- 1.62 0.018% * 0.5077% (0.37 0.02 0.02) = 0.000% HN VAL 80 - QG2 THR 38 18.21 +/- 3.49 0.002% * 0.6747% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 286 (8.47, 4.18, 62.80 ppm): 5 chemical-shift based assignments, quality = 0.486, support = 4.4, residual support = 18.3: O HN LEU 74 - HA VAL 73 2.22 +/- 0.03 99.997% * 97.3054% (0.49 4.40 18.32) = 100.000% kept HN GLU- 107 - HA VAL 73 17.09 +/- 2.99 0.001% * 0.7751% (0.85 0.02 0.02) = 0.000% HN GLU- 18 - HA VAL 73 16.03 +/- 1.77 0.001% * 0.4428% (0.49 0.02 0.02) = 0.000% HN LYS+ 113 - HA VAL 73 17.77 +/- 2.34 0.001% * 0.7219% (0.79 0.02 0.02) = 0.000% HN GLY 92 - HA VAL 73 22.29 +/- 3.12 0.000% * 0.7547% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 287 (8.23, 4.38, 63.07 ppm): 9 chemical-shift based assignments, quality = 0.113, support = 1.47, residual support = 9.48: HN VAL 94 - HA THR 95 4.87 +/- 0.10 59.371% * 53.4081% (0.16 2.06 13.32) = 71.218% kept HN VAL 105 - HA THR 95 6.20 +/- 1.84 30.986% * 41.1905% (0.15 1.73 0.66) = 28.666% HN ASP- 115 - HA THR 95 8.22 +/- 1.45 7.078% * 0.4378% (0.13 0.02 0.02) = 0.070% HN LYS+ 81 - HA THR 95 11.96 +/- 2.83 1.326% * 1.0437% (0.32 0.02 0.02) = 0.031% HN THR 106 - HA THR 95 9.40 +/- 1.20 1.165% * 0.5183% (0.16 0.02 0.02) = 0.014% HN LEU 67 - HA THR 95 15.84 +/- 1.26 0.058% * 1.0437% (0.32 0.02 0.02) = 0.001% HN SER 49 - HA THR 95 23.82 +/- 1.02 0.005% * 1.0276% (0.31 0.02 0.02) = 0.000% HN GLU- 45 - HA THR 95 20.91 +/- 1.03 0.010% * 0.2655% (0.08 0.02 0.02) = 0.000% HN GLY 58 - HA THR 95 26.82 +/- 1.55 0.002% * 1.0648% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 288 (8.18, 3.81, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (8.22, 0.82, 21.52 ppm): 10 chemical-shift based assignments, quality = 0.994, support = 3.44, residual support = 18.4: HN VAL 94 - QG1 VAL 94 2.37 +/- 0.71 96.474% * 97.3280% (0.99 3.44 18.41) = 99.992% kept HN LYS+ 117 - QG1 VAL 94 5.55 +/- 1.19 1.407% * 0.2756% (0.48 0.02 0.02) = 0.004% HN ASN 119 - QG1 VAL 94 6.67 +/- 2.15 1.723% * 0.0992% (0.17 0.02 0.02) = 0.002% HN VAL 105 - QG1 VAL 94 7.44 +/- 1.25 0.269% * 0.5650% (0.99 0.02 0.02) = 0.002% HN LYS+ 81 - QG1 VAL 94 11.13 +/- 2.25 0.061% * 0.2125% (0.37 0.02 0.02) = 0.000% HN ALA 33 - QG1 VAL 94 12.88 +/- 2.06 0.061% * 0.1574% (0.28 0.02 0.02) = 0.000% HN LEU 67 - QG1 VAL 94 16.74 +/- 1.21 0.003% * 0.2125% (0.37 0.02 0.02) = 0.000% HN GLU- 45 - QG1 VAL 94 20.69 +/- 1.25 0.001% * 0.5078% (0.89 0.02 0.02) = 0.000% HN SER 49 - QG1 VAL 94 22.65 +/- 1.35 0.001% * 0.3663% (0.64 0.02 0.02) = 0.000% HN GLY 58 - QG1 VAL 94 25.18 +/- 1.13 0.000% * 0.2756% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 290 (8.08, 0.81, 21.29 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN CYS 121 - QG1 VAL 94 6.89 +/- 2.15 27.913% * 32.1969% (0.44 0.02 0.02) = 42.621% HN MET 118 - QG1 VAL 94 6.23 +/- 1.63 45.493% * 11.3802% (0.16 0.02 0.02) = 24.553% HN VAL 122 - QG1 VAL 94 7.43 +/- 2.59 20.589% * 24.2260% (0.33 0.02 0.02) = 23.655% HN LYS+ 110 - QG1 VAL 94 9.57 +/- 1.65 6.006% * 32.1969% (0.44 0.02 0.02) = 9.171% Peak unassigned. Peak 291 (7.74, 3.81, 62.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 292 (7.33, 1.42, 21.50 ppm): 6 chemical-shift based assignments, quality = 0.488, support = 1.48, residual support = 5.44: QD PHE 34 - QG2 THR 38 3.11 +/- 0.59 82.670% * 92.6912% (0.49 1.49 5.47) = 99.617% kept QE PHE 34 - QG2 THR 38 4.31 +/- 0.58 14.479% * 1.7183% (0.67 0.02 5.47) = 0.323% HZ PHE 34 - QG2 THR 38 6.12 +/- 0.78 2.380% * 1.7183% (0.67 0.02 5.47) = 0.053% HN VAL 47 - QG2 THR 38 7.96 +/- 0.53 0.450% * 1.1116% (0.44 0.02 0.02) = 0.007% HZ2 TRP 51 - QG2 THR 38 15.13 +/- 0.86 0.010% * 1.7183% (0.67 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 THR 38 16.13 +/- 3.13 0.012% * 1.0422% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 293 (4.99, 4.18, 62.74 ppm): 4 chemical-shift based assignments, quality = 0.509, support = 0.0196, residual support = 0.0196: HA ILE 68 - HA VAL 73 9.08 +/- 0.84 90.305% * 57.5377% (0.52 0.02 0.02) = 97.797% kept HA PHE 34 - HA VAL 73 17.48 +/- 1.49 2.239% * 25.6816% (0.23 0.02 0.02) = 1.082% HA ILE 68 - HA LYS+ 110 18.30 +/- 3.06 3.259% * 11.6022% (0.10 0.02 0.02) = 0.712% HA PHE 34 - HA LYS+ 110 20.52 +/- 5.08 4.197% * 5.1785% (0.05 0.02 0.02) = 0.409% Distance limit 5.50 A violated in 20 structures by 3.58 A, eliminated. Peak unassigned. Peak 294 (4.79, 0.83, 21.45 ppm): 4 chemical-shift based assignments, quality = 0.8, support = 0.352, residual support = 0.122: HA LYS+ 113 - QG1 VAL 94 5.74 +/- 1.39 20.174% * 91.2211% (0.93 0.41 0.14) = 85.901% kept HA ASP- 115 - QG1 VAL 94 4.77 +/- 1.47 45.511% * 3.5625% (0.75 0.02 0.02) = 7.568% HA PRO 116 - QG1 VAL 94 5.29 +/- 1.17 33.975% * 4.1070% (0.86 0.02 0.02) = 6.513% HA GLU- 107 - QG1 VAL 94 12.02 +/- 1.83 0.339% * 1.1094% (0.23 0.02 0.02) = 0.018% Distance limit 5.50 A violated in 11 structures by 0.67 A, eliminated. Peak unassigned. Peak 295 (4.28, 0.82, 21.51 ppm): 13 chemical-shift based assignments, quality = 0.12, support = 1.05, residual support = 2.49: HA2 GLY 114 - QG1 VAL 94 3.50 +/- 1.28 72.492% * 26.1924% (0.20 1.73 4.08) = 61.056% kept HA SER 85 - QG1 VAL 94 5.12 +/- 1.54 19.237% * 62.5916% (0.89 0.91 0.38) = 38.718% HA PRO 104 - QG1 VAL 94 7.51 +/- 1.37 4.706% * 0.5228% (0.34 0.02 0.02) = 0.079% HA ARG+ 84 - QG1 VAL 94 8.05 +/- 1.57 1.329% * 1.2273% (0.80 0.02 0.02) = 0.052% HA LEU 90 - QG1 VAL 94 7.54 +/- 1.18 0.952% * 1.2273% (0.80 0.02 0.02) = 0.038% HA ALA 91 - QG1 VAL 94 7.52 +/- 1.07 0.733% * 1.4149% (0.92 0.02 0.43) = 0.033% HA THR 106 - QG1 VAL 94 10.29 +/- 1.81 0.493% * 1.4149% (0.92 0.02 0.02) = 0.022% HA GLU- 75 - QG1 VAL 94 13.89 +/- 2.11 0.048% * 0.7460% (0.48 0.02 0.02) = 0.001% HA VAL 65 - QG1 VAL 94 20.41 +/- 1.87 0.004% * 1.2802% (0.83 0.02 0.02) = 0.000% HA ILE 29 - QG1 VAL 94 17.42 +/- 0.98 0.005% * 0.2074% (0.13 0.02 0.02) = 0.000% HD3 PRO 59 - QG1 VAL 94 25.77 +/- 2.04 0.001% * 1.3746% (0.89 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 94 28.40 +/- 1.84 0.000% * 1.3746% (0.89 0.02 0.02) = 0.000% HA GLU- 56 - QG1 VAL 94 26.35 +/- 1.37 0.000% * 0.4261% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.08 A, kept. Not enough quality. Peak unassigned. Peak 297 (4.03, 1.42, 21.49 ppm): 5 chemical-shift based assignments, quality = 0.602, support = 2.61, residual support = 20.2: O T HB THR 38 - QG2 THR 38 2.17 +/- 0.01 97.696% * 97.9906% (0.60 2.61 20.25) = 99.997% kept HB THR 39 - QG2 THR 38 4.31 +/- 0.60 2.267% * 0.1171% (0.09 0.02 13.91) = 0.003% T HA LYS+ 44 - QG2 THR 38 8.32 +/- 0.51 0.033% * 0.8183% (0.66 0.02 0.02) = 0.000% HB3 SER 85 - QG2 THR 38 17.72 +/- 4.87 0.004% * 0.4900% (0.39 0.02 0.02) = 0.000% HB3 SER 77 - QG2 THR 38 19.61 +/- 2.99 0.000% * 0.5840% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 298 (4.00, 1.08, 21.52 ppm): 24 chemical-shift based assignments, quality = 0.184, support = 2.38, residual support = 19.4: O HB THR 95 - QG2 THR 95 2.17 +/- 0.01 99.036% * 89.0271% (0.18 2.38 19.43) = 99.996% kept HB3 SER 77 - QG2 THR 79 6.92 +/- 1.07 0.412% * 0.4311% (0.11 0.02 0.02) = 0.002% HB THR 95 - QG2 THR 96 5.68 +/- 0.66 0.434% * 0.2109% (0.05 0.02 23.63) = 0.001% HA LYS+ 44 - QG2 THR 61 8.84 +/- 1.37 0.040% * 0.6467% (0.16 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 95 9.56 +/- 1.04 0.018% * 0.7475% (0.18 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 61 12.02 +/- 2.98 0.018% * 0.6491% (0.16 0.02 0.02) = 0.000% HB3 SER 77 - QG2 THR 95 13.64 +/- 3.33 0.011% * 1.0114% (0.25 0.02 0.02) = 0.000% HB THR 95 - QG2 THR 79 13.04 +/- 3.31 0.007% * 0.3186% (0.08 0.02 0.02) = 0.000% HA LYS+ 44 - QG2 THR 95 15.09 +/- 1.82 0.001% * 1.0817% (0.27 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 96 11.48 +/- 1.17 0.006% * 0.2109% (0.05 0.02 0.02) = 0.000% HA LYS+ 44 - QG2 THR 96 12.22 +/- 1.23 0.004% * 0.3052% (0.08 0.02 0.02) = 0.000% HB3 SER 77 - QG2 THR 96 12.84 +/- 1.77 0.003% * 0.2854% (0.07 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 79 15.54 +/- 3.72 0.002% * 0.3186% (0.08 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 95 17.46 +/- 2.55 0.001% * 1.0857% (0.27 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 95 15.27 +/- 2.45 0.001% * 0.4084% (0.10 0.02 0.02) = 0.000% HA LYS+ 44 - QG2 THR 79 17.41 +/- 3.68 0.001% * 0.4610% (0.11 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 61 15.72 +/- 2.08 0.001% * 0.2441% (0.06 0.02 0.02) = 0.000% HB3 SER 77 - QG2 THR 61 18.87 +/- 2.86 0.000% * 0.6046% (0.15 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 96 16.45 +/- 1.22 0.001% * 0.3064% (0.08 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 96 15.26 +/- 1.25 0.001% * 0.1152% (0.03 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 79 20.50 +/- 2.57 0.000% * 0.4628% (0.11 0.02 0.02) = 0.000% HB THR 95 - QG2 THR 61 21.55 +/- 2.48 0.000% * 0.4468% (0.11 0.02 0.02) = 0.000% HB THR 38 - QG2 THR 79 19.96 +/- 3.03 0.000% * 0.1741% (0.04 0.02 0.02) = 0.000% HA1 GLY 92 - QG2 THR 61 28.39 +/- 2.55 0.000% * 0.4468% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 299 (3.83, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 300 (2.25, 1.08, 21.47 ppm): Eliminated by volume filter. No tentative assignment possible. 21 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA1 GLY 58 - QG2 THR 61 5.62 +/- 1.91 31.041% * 3.8568% (0.05 0.02 1.25) = 42.964% HG3 GLU- 75 - QG2 THR 95 9.93 +/- 2.89 4.778% * 7.9952% (0.10 0.02 0.02) = 13.710% HB VAL 80 - QG2 THR 96 10.28 +/- 2.65 7.384% * 4.5772% (0.05 0.02 0.02) = 12.129% HG3 GLU- 18 - QG2 THR 96 4.92 +/- 1.09 42.212% * 0.6208% (0.01 0.02 2.42) = 9.405% HB VAL 80 - QG2 THR 95 10.56 +/- 3.20 1.444% * 15.1628% (0.18 0.02 0.02) = 7.859% HG3 GLU- 18 - QG2 THR 95 7.60 +/- 1.43 8.113% * 2.0566% (0.02 0.02 0.02) = 5.988% HG2 GLU- 56 - QG2 THR 61 8.43 +/- 1.75 1.794% * 7.7432% (0.09 0.02 0.02) = 4.986% HG3 GLU- 75 - QG2 THR 96 9.16 +/- 2.03 2.392% * 2.4135% (0.03 0.02 0.02) = 2.072% HG3 MET 118 - QG2 THR 95 11.25 +/- 2.44 0.495% * 3.3833% (0.04 0.02 0.02) = 0.601% HG3 MET 118 - QG2 THR 96 13.07 +/- 2.29 0.180% * 1.0213% (0.01 0.02 0.02) = 0.066% HG3 GLU- 75 - QG2 THR 61 17.43 +/- 2.39 0.030% * 4.8773% (0.06 0.02 0.02) = 0.053% HB3 PRO 52 - QG2 THR 61 14.84 +/- 2.11 0.046% * 2.8613% (0.03 0.02 0.02) = 0.048% HB VAL 80 - QG2 THR 61 21.08 +/- 2.48 0.009% * 9.2498% (0.11 0.02 0.02) = 0.030% HA1 GLY 58 - QG2 THR 96 17.40 +/- 1.82 0.031% * 1.9085% (0.02 0.02 0.02) = 0.021% HA1 GLY 58 - QG2 THR 95 20.78 +/- 1.95 0.009% * 6.3224% (0.08 0.02 0.02) = 0.020% HG2 GLU- 56 - QG2 THR 95 23.27 +/- 1.69 0.004% * 12.6932% (0.15 0.02 0.02) = 0.019% HG2 GLU- 56 - QG2 THR 96 19.92 +/- 1.91 0.012% * 3.8317% (0.05 0.02 0.02) = 0.017% HG3 GLU- 18 - QG2 THR 61 18.71 +/- 2.60 0.018% * 1.2546% (0.01 0.02 0.02) = 0.008% HB3 PRO 52 - QG2 THR 95 27.10 +/- 1.93 0.002% * 4.6904% (0.06 0.02 0.02) = 0.003% HB3 PRO 52 - QG2 THR 96 23.73 +/- 1.91 0.005% * 1.4159% (0.02 0.02 0.02) = 0.002% HG3 MET 118 - QG2 THR 61 29.59 +/- 2.84 0.001% * 2.0639% (0.02 0.02 0.02) = 0.001% Peak unassigned. Peak 301 (2.19, 4.38, 63.05 ppm): 14 chemical-shift based assignments, quality = 0.276, support = 1.92, residual support = 7.98: T HB3 PRO 104 - HA THR 95 4.20 +/- 0.54 56.598% * 93.0901% (0.28 1.93 8.00) = 99.717% kept HG2 PRO 104 - HA THR 95 4.63 +/- 0.81 35.781% * 0.2479% (0.07 0.02 8.00) = 0.168% HB2 LYS+ 113 - HA THR 95 7.49 +/- 1.33 3.889% * 0.8508% (0.24 0.02 0.02) = 0.063% HB2 ASP- 82 - HA THR 95 10.21 +/- 3.04 2.668% * 0.7648% (0.22 0.02 0.02) = 0.039% HB VAL 99 - HA THR 95 10.83 +/- 2.01 0.418% * 1.1133% (0.32 0.02 0.02) = 0.009% HG2 GLN 102 - HA THR 95 11.91 +/- 1.73 0.170% * 0.7202% (0.21 0.02 0.02) = 0.002% HB3 GLU- 75 - HA THR 95 11.78 +/- 1.88 0.377% * 0.2844% (0.08 0.02 0.02) = 0.002% HG3 GLU- 109 - HA THR 95 13.98 +/- 1.40 0.041% * 0.2479% (0.07 0.02 0.02) = 0.000% HG2 MET 126 - HA THR 95 21.34 +/- 3.13 0.007% * 1.0277% (0.29 0.02 0.02) = 0.000% HG3 GLU- 107 - HA THR 95 14.48 +/- 1.45 0.041% * 0.1507% (0.04 0.02 0.02) = 0.000% HG3 MET 126 - HA THR 95 21.54 +/- 3.15 0.006% * 0.3095% (0.09 0.02 0.02) = 0.000% HA1 GLY 58 - HA THR 95 24.91 +/- 1.63 0.001% * 0.3457% (0.10 0.02 0.02) = 0.000% HG3 GLU- 54 - HA THR 95 31.28 +/- 1.92 0.000% * 0.6753% (0.19 0.02 0.02) = 0.000% HB2 GLU- 50 - HA THR 95 26.35 +/- 2.83 0.001% * 0.1718% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 311 (1.42, 1.42, 21.48 ppm): 1 diagonal assignment: QG2 THR 38 - QG2 THR 38 (0.67) kept Peak 328 (0.92, 4.38, 62.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 342 (0.82, 0.82, 21.38 ppm): 1 diagonal assignment: QG1 VAL 94 - QG1 VAL 94 (0.75) kept Peak 345 (0.70, 0.69, 21.63 ppm): 1 diagonal assignment: QG2 VAL 94 - QG2 VAL 94 (0.59) kept Peak 362 (9.09, 4.19, 62.54 ppm): 4 chemical-shift based assignments, quality = 0.12, support = 0.0196, residual support = 0.0196: HN LYS+ 66 - HA VAL 73 12.10 +/- 0.81 96.006% * 36.8350% (0.12 0.02 0.02) = 97.818% kept HN LYS+ 66 - HA LYS+ 110 23.78 +/- 3.44 2.842% * 17.6529% (0.06 0.02 0.02) = 1.388% HN GLU- 54 - HA VAL 73 27.66 +/- 1.53 0.733% * 30.7672% (0.10 0.02 0.02) = 0.624% HN GLU- 54 - HA LYS+ 110 33.81 +/- 4.98 0.419% * 14.7449% (0.05 0.02 0.02) = 0.171% Distance limit 5.50 A violated in 20 structures by 6.60 A, eliminated. Peak unassigned. Peak 363 (8.44, 4.01, 62.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 364 (8.34, 4.06, 62.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 365 (8.27, 4.13, 62.46 ppm): 5 chemical-shift based assignments, quality = 0.161, support = 4.2, residual support = 20.6: O HN THR 106 - HA VAL 105 2.28 +/- 0.08 99.978% * 97.7841% (0.16 4.20 20.62) = 100.000% kept HN ASP- 115 - HA VAL 105 12.09 +/- 2.34 0.011% * 0.5416% (0.19 0.02 0.02) = 0.000% HN ASN 89 - HA VAL 105 17.71 +/- 3.07 0.006% * 0.9049% (0.31 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 105 14.45 +/- 2.37 0.005% * 0.1893% (0.07 0.02 0.02) = 0.000% HN ASP- 28 - HA VAL 105 26.00 +/- 3.57 0.000% * 0.5802% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 366 (8.07, 4.01, 62.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (7.80, 4.16, 62.61 ppm): 4 chemical-shift based assignments, quality = 0.0994, support = 0.0105, residual support = 0.0105: HN THR 46 - HA VAL 73 17.44 +/- 1.00 53.708% * 25.8410% (0.19 0.02 0.02) = 52.598% kept HN ALA 93 - HA VAL 73 20.73 +/- 3.19 22.818% * 28.5587% (0.21 0.02 0.02) = 24.696% HN VAL 87 - HA VAL 73 21.16 +/- 3.04 19.657% * 26.8359% (0.20 0.02 0.02) = 19.991% HN LYS+ 55 - HA VAL 73 27.27 +/- 1.46 3.817% * 18.7644% (0.14 0.02 0.02) = 2.715% Distance limit 5.50 A violated in 20 structures by 11.94 A, eliminated. Peak unassigned. Peak 368 (7.58, 0.70, 21.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 372 (4.33, 0.92, 21.14 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA PRO 112 - QG2 VAL 105 6.82 +/- 1.92 46.268% * 9.4912% (0.37 0.02 0.02) = 49.212% HA VAL 94 - QG2 VAL 87 8.67 +/- 1.45 15.537% * 13.9198% (0.55 0.02 0.02) = 24.236% HA VAL 94 - QG2 VAL 105 8.54 +/- 1.69 10.824% * 14.4452% (0.57 0.02 0.02) = 17.522% HA LYS+ 117 - QG2 VAL 87 9.33 +/- 1.82 15.539% * 2.6408% (0.10 0.02 0.02) = 4.599% HA LYS+ 117 - QG2 VAL 105 11.99 +/- 4.18 10.621% * 2.7405% (0.11 0.02 0.02) = 3.262% HA PRO 112 - QG2 VAL 87 13.21 +/- 1.78 0.966% * 9.1460% (0.36 0.02 0.02) = 0.990% HA ILE 29 - QG2 VAL 87 19.86 +/- 2.46 0.084% * 5.1436% (0.20 0.02 0.02) = 0.048% HA ILE 29 - QG2 VAL 105 19.47 +/- 2.77 0.075% * 5.3378% (0.21 0.02 0.02) = 0.045% HB THR 61 - QG2 VAL 105 23.40 +/- 3.19 0.027% * 13.5738% (0.53 0.02 0.02) = 0.041% HB THR 61 - QG2 VAL 87 26.81 +/- 3.02 0.012% * 13.0801% (0.51 0.02 0.02) = 0.017% HA1 GLY 26 - QG2 VAL 105 24.06 +/- 3.29 0.024% * 5.3378% (0.21 0.02 0.02) = 0.015% HA1 GLY 26 - QG2 VAL 87 24.58 +/- 3.09 0.024% * 5.1436% (0.20 0.02 0.02) = 0.014% Peak unassigned. Peak 374 (4.17, 4.16, 62.60 ppm): 1 diagonal assignment: HA VAL 73 - HA VAL 73 (0.21) kept Peak 377 (4.01, 4.00, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 379 (4.01, 0.82, 21.27 ppm): 6 chemical-shift based assignments, quality = 0.0751, support = 0.0144, residual support = 0.0144: HA1 GLY 92 - QG1 VAL 94 4.81 +/- 1.04 72.167% * 5.9075% (0.10 0.02 0.02) = 71.819% kept HB THR 95 - QG1 VAL 94 5.84 +/- 0.65 27.660% * 5.9075% (0.10 0.02 13.32) = 27.527% HB3 SER 77 - QG1 VAL 94 15.75 +/- 1.94 0.104% * 22.0474% (0.39 0.02 0.02) = 0.388% HB THR 38 - QG1 VAL 94 19.54 +/- 2.65 0.031% * 23.0169% (0.41 0.02 0.02) = 0.122% HA LYS+ 44 - QG1 VAL 94 18.44 +/- 1.21 0.026% * 25.9553% (0.46 0.02 0.02) = 0.112% HB THR 39 - QG1 VAL 94 21.65 +/- 2.09 0.011% * 17.1654% (0.30 0.02 0.02) = 0.032% Distance limit 5.50 A violated in 3 structures by 0.19 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 386 (3.45, 0.70, 21.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 389 (2.13, 4.15, 62.59 ppm): 8 chemical-shift based assignments, quality = 0.112, support = 0.0171, residual support = 0.0171: HB3 GLU- 75 - HA VAL 73 5.85 +/- 0.54 78.394% * 16.5812% (0.13 0.02 0.02) = 85.388% kept HB3 LYS+ 78 - HA VAL 73 9.15 +/- 2.67 18.474% * 9.7136% (0.08 0.02 0.02) = 11.788% HG3 GLN 102 - HA VAL 73 10.95 +/- 1.07 2.303% * 15.2509% (0.12 0.02 0.02) = 2.308% HB3 LEU 43 - HA VAL 73 13.47 +/- 1.08 0.593% * 8.2041% (0.06 0.02 0.02) = 0.320% HB VAL 47 - HA VAL 73 18.21 +/- 1.09 0.108% * 18.4216% (0.15 0.02 0.02) = 0.130% HB2 ASP- 28 - HA VAL 73 23.61 +/- 1.31 0.021% * 18.4216% (0.15 0.02 0.02) = 0.026% HA1 GLY 58 - HA VAL 73 19.58 +/- 1.86 0.073% * 4.4602% (0.04 0.02 0.02) = 0.022% HG3 GLU- 56 - HA VAL 73 22.29 +/- 2.06 0.033% * 8.9469% (0.07 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 14 structures by 0.43 A, eliminated. Peak unassigned. Peak 390 (2.04, 4.13, 62.49 ppm): 13 chemical-shift based assignments, quality = 0.217, support = 1.47, residual support = 2.62: T HB3 LYS+ 110 - HA VAL 105 4.02 +/- 0.94 82.401% * 90.6626% (0.22 1.47 2.63) = 99.901% kept HB3 PRO 112 - HA VAL 105 7.73 +/- 1.90 9.400% * 0.2582% (0.05 0.02 0.02) = 0.032% HB3 GLU- 107 - HA VAL 105 8.29 +/- 0.69 2.167% * 1.0126% (0.18 0.02 1.35) = 0.029% HB2 PRO 112 - HA VAL 105 7.81 +/- 1.70 4.187% * 0.3282% (0.06 0.02 0.02) = 0.018% HG3 PRO 86 - HA VAL 105 12.91 +/- 2.13 0.609% * 1.4449% (0.26 0.02 0.02) = 0.012% HB3 GLU- 75 - HA VAL 105 11.90 +/- 1.97 0.334% * 1.0100% (0.18 0.02 0.02) = 0.005% HG2 PRO 116 - HA VAL 105 13.21 +/- 3.40 0.870% * 0.2275% (0.04 0.02 0.02) = 0.003% HB3 PRO 31 - HA VAL 105 19.84 +/- 2.33 0.016% * 0.4550% (0.08 0.02 0.02) = 0.000% HB VAL 62 - HA VAL 105 24.62 +/- 3.33 0.004% * 1.4449% (0.26 0.02 0.02) = 0.000% T HB2 LYS+ 44 - HA VAL 105 21.61 +/- 2.71 0.008% * 0.4550% (0.08 0.02 0.02) = 0.000% HB2 GLU- 45 - HA VAL 105 26.78 +/- 2.37 0.002% * 1.4226% (0.25 0.02 0.02) = 0.000% HB3 GLU- 45 - HA VAL 105 27.27 +/- 2.77 0.002% * 0.7756% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 53 - HA VAL 105 34.00 +/- 4.11 0.000% * 0.5028% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 391 (2.05, 0.91, 21.27 ppm): 39 chemical-shift based assignments, quality = 0.346, support = 1.51, residual support = 2.61: T HB3 LYS+ 110 - QG2 VAL 105 3.54 +/- 1.21 55.042% * 81.2784% (0.35 1.52 2.63) = 99.542% kept HB3 GLU- 107 - QG2 VAL 105 5.88 +/- 0.86 8.161% * 0.8654% (0.28 0.02 1.35) = 0.157% T HG3 PRO 86 - QG2 VAL 87 5.83 +/- 1.00 6.115% * 0.9647% (0.31 0.02 7.46) = 0.131% HB3 LYS+ 110 - QG2 VAL 122 7.52 +/- 2.76 10.216% * 0.4058% (0.13 0.02 0.02) = 0.092% HB3 PRO 112 - QG2 VAL 122 8.20 +/- 3.10 9.849% * 0.0782% (0.03 0.02 0.02) = 0.017% HB2 PRO 112 - QG2 VAL 105 7.32 +/- 2.09 2.092% * 0.2647% (0.09 0.02 0.02) = 0.012% HG3 PRO 86 - QG2 VAL 122 10.85 +/- 3.16 1.118% * 0.4891% (0.16 0.02 0.02) = 0.012% HB3 GLU- 107 - QG2 VAL 122 9.91 +/- 2.90 1.472% * 0.3279% (0.11 0.02 0.02) = 0.011% HG2 PRO 116 - QG2 VAL 87 7.13 +/- 1.58 2.051% * 0.1353% (0.04 0.02 0.02) = 0.006% HB3 PRO 112 - QG2 VAL 105 7.15 +/- 1.82 1.318% * 0.2064% (0.07 0.02 0.02) = 0.006% T HG3 PRO 86 - QG2 VAL 105 11.57 +/- 2.19 0.103% * 1.2910% (0.42 0.02 0.02) = 0.003% HB3 GLU- 75 - QG2 VAL 105 10.83 +/- 1.82 0.136% * 0.9304% (0.30 0.02 0.02) = 0.003% HB2 PRO 112 - QG2 VAL 122 8.12 +/- 2.68 1.151% * 0.1003% (0.03 0.02 0.02) = 0.003% HB3 GLU- 75 - QG2 VAL 122 11.51 +/- 2.99 0.168% * 0.3525% (0.11 0.02 0.02) = 0.001% HG2 PRO 116 - QG2 VAL 105 11.45 +/- 3.41 0.291% * 0.1810% (0.06 0.02 0.02) = 0.001% HG2 PRO 116 - QG2 VAL 122 10.81 +/- 2.53 0.438% * 0.0686% (0.02 0.02 0.02) = 0.001% HB2 PRO 112 - QG2 VAL 87 11.89 +/- 1.94 0.100% * 0.1978% (0.06 0.02 0.02) = 0.000% HB3 PRO 112 - QG2 VAL 87 12.16 +/- 1.85 0.111% * 0.1542% (0.05 0.02 0.02) = 0.000% T HB3 LYS+ 110 - QG2 VAL 87 15.92 +/- 1.87 0.010% * 0.8004% (0.26 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 105 16.91 +/- 3.01 0.015% * 0.3719% (0.12 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 105 21.13 +/- 2.93 0.003% * 1.2910% (0.42 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 87 17.39 +/- 2.02 0.005% * 0.6952% (0.23 0.02 0.02) = 0.000% T HB2 LYS+ 44 - QG2 VAL 105 18.55 +/- 2.66 0.006% * 0.3719% (0.12 0.02 0.02) = 0.000% HB3 GLU- 107 - QG2 VAL 87 19.80 +/- 2.70 0.003% * 0.6467% (0.21 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 105 22.76 +/- 2.54 0.001% * 1.3112% (0.42 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 87 18.74 +/- 2.79 0.005% * 0.2779% (0.09 0.02 0.02) = 0.000% HB3 PRO 31 - QG2 VAL 122 18.36 +/- 2.65 0.007% * 0.1409% (0.05 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 87 23.90 +/- 2.74 0.001% * 0.9647% (0.31 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 105 23.16 +/- 2.84 0.001% * 0.6511% (0.21 0.02 0.02) = 0.000% HB VAL 62 - QG2 VAL 122 22.73 +/- 3.02 0.001% * 0.4891% (0.16 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 87 25.13 +/- 2.32 0.001% * 0.9798% (0.32 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 VAL 122 24.10 +/- 2.82 0.001% * 0.4968% (0.16 0.02 0.02) = 0.000% T HB2 LYS+ 44 - QG2 VAL 87 21.36 +/- 2.18 0.001% * 0.2779% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 44 - QG2 VAL 122 19.99 +/- 2.64 0.003% * 0.1409% (0.05 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 87 25.34 +/- 2.64 0.001% * 0.4866% (0.16 0.02 0.02) = 0.000% HB3 GLU- 45 - QG2 VAL 122 24.51 +/- 2.68 0.001% * 0.2467% (0.08 0.02 0.02) = 0.000% HG3 ARG+ 53 - QG2 VAL 105 28.86 +/- 3.44 0.000% * 0.5021% (0.16 0.02 0.02) = 0.000% HG3 ARG+ 53 - QG2 VAL 87 28.76 +/- 4.28 0.000% * 0.3752% (0.12 0.02 0.02) = 0.000% HG3 ARG+ 53 - QG2 VAL 122 30.85 +/- 3.02 0.000% * 0.1902% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 392 (2.02, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 393 (1.98, 4.18, 62.64 ppm): 11 chemical-shift based assignments, quality = 0.284, support = 2.96, residual support = 28.6: O HB VAL 73 - HA VAL 73 2.45 +/- 0.21 99.264% * 96.7105% (0.28 2.96 28.62) = 99.999% kept HB3 GLU- 75 - HA VAL 73 5.85 +/- 0.54 0.714% * 0.1349% (0.06 0.02 0.02) = 0.001% HG3 PRO 104 - HA VAL 73 12.58 +/- 2.40 0.012% * 0.7200% (0.31 0.02 0.02) = 0.000% HB VAL 105 - HA VAL 73 15.34 +/- 2.69 0.003% * 0.2242% (0.10 0.02 0.02) = 0.000% HB VAL 122 - HA VAL 73 16.45 +/- 3.65 0.002% * 0.2500% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA VAL 73 21.14 +/- 3.05 0.000% * 0.8814% (0.38 0.02 0.02) = 0.000% HG2 GLU- 64 - HA VAL 73 15.57 +/- 1.36 0.002% * 0.1387% (0.06 0.02 0.02) = 0.000% HB2 GLU- 18 - HA VAL 73 17.66 +/- 1.96 0.001% * 0.1780% (0.08 0.02 0.02) = 0.000% HG2 PRO 86 - HA VAL 73 19.23 +/- 2.31 0.001% * 0.3067% (0.13 0.02 0.02) = 0.000% HB3 GLU- 109 - HA VAL 73 21.58 +/- 3.06 0.000% * 0.2775% (0.12 0.02 0.02) = 0.000% HG3 PRO 116 - HA VAL 73 21.39 +/- 3.07 0.000% * 0.1780% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.97, 4.00, 62.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 396 (1.64, 4.15, 62.61 ppm): 10 chemical-shift based assignments, quality = 0.083, support = 0.993, residual support = 0.633: HB ILE 100 - HA VAL 73 6.36 +/- 2.74 53.256% * 43.5284% (0.14 1.68 1.07) = 59.051% kept HG12 ILE 101 - HA VAL 73 7.35 +/- 2.55 29.852% * 53.6519% (0.14 2.07 1.73) = 40.798% HG3 LYS+ 78 - HA VAL 73 11.10 +/- 2.75 9.227% * 0.3038% (0.08 0.02 0.02) = 0.071% HB2 LEU 67 - HA VAL 73 10.14 +/- 0.81 3.175% * 0.5178% (0.14 0.02 0.02) = 0.042% HG3 ARG+ 84 - HA VAL 73 13.77 +/- 2.81 2.412% * 0.2786% (0.08 0.02 0.02) = 0.017% HB3 MET 97 - HA VAL 73 13.01 +/- 1.52 1.435% * 0.4383% (0.12 0.02 0.02) = 0.016% HB3 ARG+ 22 - HA VAL 73 17.20 +/- 1.76 0.178% * 0.4920% (0.13 0.02 0.02) = 0.002% HG LEU 23 - HA VAL 73 18.43 +/- 1.63 0.085% * 0.5660% (0.15 0.02 0.02) = 0.001% HG3 LYS+ 110 - HA VAL 73 18.31 +/- 2.97 0.231% * 0.1045% (0.03 0.02 0.02) = 0.001% HG2 LYS+ 110 - HA VAL 73 18.59 +/- 3.07 0.149% * 0.1187% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 11 structures by 1.68 A, eliminated. Peak unassigned. Peak 409 (0.92, 4.16, 62.64 ppm): 14 chemical-shift based assignments, quality = 0.267, support = 3.52, residual support = 26.0: O QG2 VAL 73 - HA VAL 73 2.94 +/- 0.38 85.605% * 59.8566% (0.29 3.87 28.62) = 90.786% kept HG LEU 74 - HA VAL 73 4.36 +/- 0.65 13.494% * 38.5309% (0.19 3.91 18.32) = 9.212% QD1 LEU 67 - HA VAL 73 7.32 +/- 0.89 0.707% * 0.1297% (0.12 0.02 0.02) = 0.002% QG1 VAL 105 - HA VAL 73 12.64 +/- 2.53 0.051% * 0.2290% (0.22 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 73 13.92 +/- 2.43 0.020% * 0.2410% (0.23 0.02 0.02) = 0.000% HG13 ILE 68 - HA VAL 73 11.68 +/- 0.92 0.026% * 0.1535% (0.15 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 73 12.75 +/- 1.60 0.023% * 0.1184% (0.11 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 73 11.88 +/- 1.03 0.026% * 0.0973% (0.09 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 73 13.36 +/- 2.32 0.025% * 0.0973% (0.09 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 73 14.98 +/- 1.56 0.007% * 0.0973% (0.09 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 73 15.23 +/- 1.28 0.006% * 0.1076% (0.10 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 73 18.81 +/- 2.94 0.003% * 0.1414% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA VAL 73 18.44 +/- 4.07 0.006% * 0.0702% (0.07 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 73 19.13 +/- 1.60 0.001% * 0.1297% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 412 (0.92, 3.26, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 413 (0.92, 3.19, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 419 (0.92, 0.92, 21.24 ppm): 2 diagonal assignments: QG2 VAL 87 - QG2 VAL 87 (0.11) kept QG2 VAL 105 - QG2 VAL 105 (0.09) Peak 424 (0.85, 4.01, 62.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 425 (0.73, 4.19, 62.61 ppm): 16 chemical-shift based assignments, quality = 0.0329, support = 2.56, residual support = 12.0: HG LEU 74 - HA VAL 73 4.36 +/- 0.65 70.276% * 34.4170% (0.05 3.91 18.32) = 65.580% kept QG2 ILE 101 - HA VAL 73 5.70 +/- 0.82 21.127% * 59.8260% (0.14 2.51 1.73) = 34.271% QG2 VAL 40 - HA VAL 73 8.41 +/- 1.47 3.042% * 1.0248% (0.29 0.02 0.02) = 0.085% QD1 ILE 68 - HA VAL 73 9.19 +/- 1.05 1.253% * 1.0524% (0.30 0.02 0.02) = 0.036% HG LEU 67 - HA VAL 73 7.93 +/- 0.82 3.070% * 0.1860% (0.05 0.02 0.02) = 0.015% HG3 LYS+ 66 - HA VAL 73 11.71 +/- 1.87 0.287% * 0.8115% (0.23 0.02 0.02) = 0.006% QG2 ILE 101 - HA LYS+ 110 12.00 +/- 2.35 0.681% * 0.1963% (0.06 0.02 0.02) = 0.004% QD1 ILE 68 - HA LYS+ 110 14.72 +/- 2.75 0.122% * 0.4339% (0.12 0.02 0.02) = 0.001% QG2 ILE 48 - HA VAL 73 15.48 +/- 1.14 0.042% * 0.6012% (0.17 0.02 0.02) = 0.001% QG2 VAL 40 - HA LYS+ 110 19.21 +/- 2.57 0.014% * 0.4225% (0.12 0.02 0.02) = 0.000% QG2 ILE 48 - HA LYS+ 110 22.07 +/- 3.72 0.017% * 0.2478% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA LYS+ 110 22.05 +/- 3.83 0.012% * 0.3346% (0.10 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 110 17.02 +/- 2.68 0.041% * 0.0726% (0.02 0.02 0.02) = 0.000% HG2 PRO 59 - HA VAL 73 22.80 +/- 3.19 0.005% * 0.2101% (0.06 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 110 22.19 +/- 3.18 0.006% * 0.0767% (0.02 0.02 0.02) = 0.000% HG2 PRO 59 - HA LYS+ 110 32.67 +/- 5.91 0.005% * 0.0866% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 427 (0.55, 4.19, 62.60 ppm): 4 chemical-shift based assignments, quality = 0.128, support = 0.0134, residual support = 1.16: QD1 ILE 101 - HA VAL 73 6.44 +/- 1.93 60.548% * 32.2041% (0.19 0.02 1.73) = 66.995% kept HG13 ILE 101 - HA VAL 73 8.19 +/- 2.48 18.526% * 30.5995% (0.18 0.02 1.73) = 19.478% T QD1 ILE 101 - HA LYS+ 110 11.07 +/- 2.97 15.216% * 19.0734% (0.11 0.02 0.02) = 9.972% HG13 ILE 101 - HA LYS+ 110 13.01 +/- 3.58 5.710% * 18.1230% (0.11 0.02 0.02) = 3.556% Distance limit 5.50 A violated in 15 structures by 1.41 A, eliminated. Peak unassigned. Peak 439 (8.23, 0.92, 20.86 ppm): 18 chemical-shift based assignments, quality = 0.0619, support = 2.43, residual support = 10.3: HN THR 106 - QG2 VAL 105 3.00 +/- 0.51 53.936% * 42.3887% (0.12 4.85 20.62) = 50.084% kept HN VAL 105 - QG2 VAL 105 3.09 +/- 0.79 45.271% * 50.3263% (0.22 3.24 14.44) = 49.910% HN VAL 94 - QG2 VAL 105 7.81 +/- 1.83 0.325% * 0.3318% (0.23 0.02 0.02) = 0.002% HN ASP- 115 - QG2 VAL 87 8.28 +/- 1.86 0.249% * 0.2171% (0.15 0.02 0.02) = 0.001% HN VAL 94 - QG2 VAL 87 9.56 +/- 1.48 0.077% * 0.5052% (0.36 0.02 0.02) = 0.001% HN LYS+ 81 - QG2 VAL 87 11.12 +/- 1.45 0.028% * 0.7003% (0.50 0.02 0.02) = 0.000% HN ASP- 115 - QG2 VAL 105 10.48 +/- 2.51 0.092% * 0.1426% (0.10 0.02 0.02) = 0.000% HN VAL 105 - QG2 VAL 87 14.21 +/- 2.11 0.006% * 0.4736% (0.33 0.02 0.02) = 0.000% HN LEU 67 - QG2 VAL 105 16.42 +/- 2.39 0.006% * 0.4600% (0.33 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 105 14.23 +/- 2.68 0.005% * 0.4600% (0.33 0.02 0.02) = 0.000% HN THR 106 - QG2 VAL 87 15.94 +/- 2.55 0.002% * 0.2664% (0.19 0.02 0.02) = 0.000% HN LEU 67 - QG2 VAL 87 19.77 +/- 2.09 0.001% * 0.7003% (0.50 0.02 0.02) = 0.000% HN SER 49 - QG2 VAL 105 23.56 +/- 2.73 0.000% * 0.5129% (0.36 0.02 0.02) = 0.000% HN GLU- 45 - QG2 VAL 105 20.93 +/- 2.68 0.001% * 0.1925% (0.14 0.02 0.02) = 0.000% HN GLY 58 - QG2 VAL 105 25.53 +/- 3.26 0.000% * 0.4950% (0.35 0.02 0.02) = 0.000% HN SER 49 - QG2 VAL 87 24.93 +/- 2.31 0.000% * 0.7809% (0.55 0.02 0.02) = 0.000% HN GLY 58 - QG2 VAL 87 27.54 +/- 2.60 0.000% * 0.7536% (0.53 0.02 0.02) = 0.000% HN GLU- 45 - QG2 VAL 87 23.29 +/- 2.37 0.000% * 0.2931% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 440 (4.80, 0.91, 20.89 ppm): 10 chemical-shift based assignments, quality = 0.343, support = 0.678, residual support = 1.34: HA GLU- 107 - QG2 VAL 105 4.55 +/- 0.34 71.064% * 77.4275% (0.35 0.69 1.35) = 98.706% kept HA PRO 116 - QG2 VAL 87 6.98 +/- 1.47 12.078% * 3.2068% (0.49 0.02 0.02) = 0.695% HA ASP- 115 - QG2 VAL 87 8.65 +/- 1.93 3.942% * 2.3704% (0.37 0.02 0.02) = 0.168% HA LYS+ 113 - QG2 VAL 105 8.83 +/- 1.93 2.452% * 3.3243% (0.51 0.02 0.02) = 0.146% HA ASP- 115 - QG2 VAL 105 10.78 +/- 3.02 2.975% * 1.7843% (0.27 0.02 0.02) = 0.095% HA MET 97 - QG2 VAL 105 10.12 +/- 2.96 5.235% * 0.8861% (0.14 0.02 0.02) = 0.083% HA PRO 116 - QG2 VAL 105 11.64 +/- 2.76 1.657% * 2.4140% (0.37 0.02 0.02) = 0.072% HA LYS+ 113 - QG2 VAL 87 11.76 +/- 1.85 0.368% * 4.4162% (0.68 0.02 0.02) = 0.029% HA MET 97 - QG2 VAL 87 13.65 +/- 2.28 0.202% * 1.1771% (0.18 0.02 0.02) = 0.004% HA GLU- 107 - QG2 VAL 87 18.72 +/- 2.62 0.028% * 2.9933% (0.46 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 442 (4.13, 0.92, 21.03 ppm): 14 chemical-shift based assignments, quality = 0.591, support = 4.26, residual support = 26.9: HB2 SER 88 - QG2 VAL 87 3.90 +/- 0.97 71.737% * 95.6674% (0.59 4.26 26.90) = 99.900% kept HB THR 106 - QG2 VAL 105 4.82 +/- 0.42 28.094% * 0.2414% (0.32 0.02 20.62) = 0.099% HA2 GLY 71 - QG2 VAL 87 19.97 +/- 5.53 0.038% * 0.5269% (0.69 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 VAL 105 16.17 +/- 2.78 0.031% * 0.4498% (0.59 0.02 0.02) = 0.000% HB2 SER 88 - QG2 VAL 105 16.29 +/- 2.09 0.034% * 0.3833% (0.51 0.02 0.02) = 0.000% HB THR 106 - QG2 VAL 87 16.98 +/- 3.01 0.041% * 0.2828% (0.37 0.02 0.02) = 0.000% T HA LYS+ 44 - QG2 VAL 105 18.99 +/- 2.68 0.012% * 0.2343% (0.31 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 105 25.19 +/- 3.78 0.003% * 0.4548% (0.60 0.02 0.02) = 0.000% T HA LYS+ 44 - QG2 VAL 87 21.16 +/- 2.05 0.004% * 0.2744% (0.36 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 105 23.16 +/- 2.90 0.003% * 0.1416% (0.19 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 87 27.84 +/- 2.91 0.001% * 0.5328% (0.70 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 87 24.57 +/- 2.80 0.001% * 0.1659% (0.22 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 105 29.96 +/- 3.18 0.001% * 0.2968% (0.39 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 87 29.93 +/- 3.45 0.000% * 0.3477% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 445 (4.02, 0.83, 20.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 518 (8.47, 4.31, 61.93 ppm): 15 chemical-shift based assignments, quality = 0.302, support = 2.11, residual support = 6.94: O HN GLU- 107 - HA THR 106 2.23 +/- 0.07 95.968% * 88.6350% (0.30 2.11 6.94) = 99.966% kept HN LYS+ 113 - HA VAL 94 6.07 +/- 1.88 3.740% * 0.7138% (0.26 0.02 0.14) = 0.031% HN GLY 92 - HA VAL 94 6.40 +/- 0.42 0.189% * 0.7462% (0.27 0.02 0.02) = 0.002% HN GLU- 18 - HA VAL 94 7.59 +/- 0.85 0.080% * 0.4377% (0.16 0.02 0.43) = 0.000% HN LYS+ 113 - HA THR 106 11.95 +/- 1.94 0.014% * 0.7829% (0.28 0.02 0.02) = 0.000% HN GLU- 18 - HA ILE 29 13.52 +/- 1.07 0.002% * 0.8046% (0.29 0.02 0.02) = 0.000% HN GLU- 107 - HA VAL 94 13.94 +/- 1.09 0.002% * 0.7664% (0.28 0.02 0.02) = 0.000% HN GLY 92 - HA THR 106 15.35 +/- 2.01 0.002% * 0.8185% (0.29 0.02 0.02) = 0.000% HN LEU 74 - HA THR 106 15.27 +/- 2.14 0.001% * 0.4802% (0.17 0.02 0.02) = 0.000% HN LYS+ 113 - HA ILE 29 17.52 +/- 1.46 0.000% * 1.3120% (0.47 0.02 0.02) = 0.000% HN GLU- 18 - HA THR 106 15.47 +/- 1.96 0.001% * 0.4802% (0.17 0.02 0.02) = 0.000% HN LEU 74 - HA VAL 94 16.54 +/- 2.13 0.001% * 0.4377% (0.16 0.02 0.02) = 0.000% HN LEU 74 - HA ILE 29 19.08 +/- 1.35 0.000% * 0.8046% (0.29 0.02 0.02) = 0.000% HN GLU- 107 - HA ILE 29 25.91 +/- 3.38 0.000% * 1.4087% (0.51 0.02 0.02) = 0.000% HN GLY 92 - HA ILE 29 25.64 +/- 1.53 0.000% * 1.3716% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 519 (8.25, 4.31, 61.89 ppm): 21 chemical-shift based assignments, quality = 0.233, support = 3.95, residual support = 19.0: O HN THR 106 - HA THR 106 2.90 +/- 0.05 92.143% * 92.6863% (0.23 3.95 18.98) = 99.959% kept HN ASP- 115 - HA VAL 94 5.46 +/- 1.32 7.398% * 0.4483% (0.22 0.02 0.02) = 0.039% HN SER 49 - HA ILE 29 7.98 +/- 0.65 0.235% * 0.3167% (0.16 0.02 0.02) = 0.001% HN ASP- 115 - HA THR 106 14.87 +/- 2.65 0.045% * 0.4567% (0.23 0.02 0.02) = 0.000% HN THR 106 - HA VAL 94 11.09 +/- 1.24 0.038% * 0.4604% (0.23 0.02 0.02) = 0.000% HN LYS+ 81 - HA VAL 94 12.46 +/- 2.64 0.033% * 0.3191% (0.16 0.02 0.02) = 0.000% HN LEU 67 - HA ILE 29 12.33 +/- 0.88 0.017% * 0.5291% (0.26 0.02 0.02) = 0.000% HN GLY 58 - HA ILE 29 12.08 +/- 0.97 0.021% * 0.4361% (0.22 0.02 0.02) = 0.000% HN ASN 89 - HA VAL 94 10.63 +/- 1.66 0.058% * 0.1158% (0.06 0.02 0.02) = 0.000% HN LYS+ 81 - HA ILE 29 21.04 +/- 4.45 0.003% * 0.5291% (0.26 0.02 0.02) = 0.000% HN LYS+ 81 - HA THR 106 18.23 +/- 3.07 0.002% * 0.3251% (0.16 0.02 0.02) = 0.000% HN ASP- 115 - HA ILE 29 20.67 +/- 1.81 0.001% * 0.7434% (0.37 0.02 0.02) = 0.000% HN THR 106 - HA ILE 29 24.10 +/- 3.20 0.001% * 0.7634% (0.38 0.02 0.02) = 0.000% HN LEU 67 - HA VAL 94 19.09 +/- 1.36 0.001% * 0.3191% (0.16 0.02 0.02) = 0.000% HN LEU 67 - HA THR 106 20.38 +/- 2.48 0.001% * 0.3251% (0.16 0.02 0.02) = 0.000% HN ASN 89 - HA THR 106 20.32 +/- 3.43 0.002% * 0.1180% (0.06 0.02 0.02) = 0.000% HN ASN 89 - HA ILE 29 26.56 +/- 3.04 0.000% * 0.1921% (0.10 0.02 0.02) = 0.000% HN GLY 58 - HA THR 106 31.37 +/- 4.53 0.000% * 0.2679% (0.13 0.02 0.02) = 0.000% HN SER 49 - HA VAL 94 26.32 +/- 1.28 0.000% * 0.1910% (0.10 0.02 0.02) = 0.000% HN SER 49 - HA THR 106 29.45 +/- 3.02 0.000% * 0.1945% (0.10 0.02 0.02) = 0.000% HN GLY 58 - HA VAL 94 29.62 +/- 1.43 0.000% * 0.2630% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.07, 0.84, 20.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 521 (7.81, 0.91, 20.50 ppm): 5 chemical-shift based assignments, quality = 0.129, support = 0.0169, residual support = 0.0169: HN ALA 93 - QG2 VAL 125 14.66 +/- 3.27 73.348% * 30.6866% (0.15 0.02 0.02) = 84.524% kept HN VAL 87 - QG2 VAL 125 18.87 +/- 3.55 18.990% * 16.4710% (0.08 0.02 0.02) = 11.746% HN THR 46 - QG2 VAL 125 27.59 +/- 3.90 3.139% * 15.2385% (0.08 0.02 0.02) = 1.796% HN LYS+ 63 - QG2 VAL 125 28.27 +/- 5.04 3.922% * 8.7044% (0.04 0.02 0.02) = 1.282% HN LYS+ 55 - QG2 VAL 125 35.68 +/- 4.06 0.601% * 28.8995% (0.14 0.02 0.02) = 0.652% Distance limit 5.50 A violated in 20 structures by 9.16 A, eliminated. Peak unassigned. Peak 525 (4.32, 4.31, 61.98 ppm): 2 diagonal assignments: HA ILE 29 - HA ILE 29 (0.59) kept HA VAL 94 - HA VAL 94 (0.11) Peak 526 (4.20, 4.31, 61.92 ppm): Eliminated by volume filter. No tentative assignment possible. 27 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 44 - HA ILE 29 6.86 +/- 1.03 35.809% * 2.3231% (0.12 0.02 0.02) = 28.549% HA GLU- 109 - HA THR 106 7.73 +/- 1.19 16.247% * 4.8314% (0.25 0.02 0.02) = 26.938% HA LYS+ 110 - HA THR 106 7.41 +/- 1.58 26.247% * 1.9513% (0.10 0.02 2.39) = 17.576% HA ASP- 82 - HA VAL 94 10.70 +/- 3.52 9.303% * 4.1914% (0.21 0.02 0.02) = 13.381% HB3 SER 49 - HA ILE 29 9.88 +/- 1.03 3.823% * 3.0904% (0.16 0.02 0.02) = 4.054% HA ASP- 82 - HA ILE 29 18.43 +/- 5.05 0.989% * 8.7433% (0.45 0.02 0.02) = 2.967% HA LYS+ 110 - HA VAL 94 10.81 +/- 1.72 3.713% * 1.3405% (0.07 0.02 0.02) = 1.708% HA ALA 42 - HA ILE 29 11.58 +/- 0.71 1.334% * 2.5189% (0.13 0.02 0.02) = 1.153% HA MET 126 - HA THR 106 16.08 +/- 3.01 0.455% * 5.0622% (0.26 0.02 0.02) = 0.790% HA ASP- 82 - HA THR 106 16.24 +/- 3.63 0.372% * 6.1011% (0.31 0.02 0.02) = 0.778% HA GLU- 109 - HA VAL 94 13.39 +/- 1.04 0.599% * 3.3191% (0.17 0.02 0.02) = 0.682% HA GLU- 64 - HA ILE 29 16.43 +/- 1.08 0.173% * 8.8803% (0.45 0.02 0.02) = 0.527% HA VAL 73 - HA THR 106 16.23 +/- 2.28 0.279% * 2.3727% (0.12 0.02 0.02) = 0.227% HA LYS+ 110 - HA ILE 29 22.81 +/- 3.93 0.194% * 2.7963% (0.14 0.02 0.02) = 0.187% HA GLU- 109 - HA ILE 29 24.90 +/- 4.35 0.069% * 6.9237% (0.35 0.02 0.02) = 0.163% HA VAL 73 - HA VAL 94 17.30 +/- 2.65 0.159% * 1.6300% (0.08 0.02 0.02) = 0.089% HA MET 126 - HA VAL 94 20.70 +/- 2.67 0.056% * 3.4777% (0.18 0.02 0.02) = 0.067% HA VAL 73 - HA ILE 29 19.60 +/- 1.21 0.057% * 3.4002% (0.17 0.02 0.02) = 0.066% HA GLU- 64 - HA THR 106 26.83 +/- 3.54 0.012% * 6.1968% (0.32 0.02 0.02) = 0.027% HA GLU- 64 - HA VAL 94 26.57 +/- 2.26 0.012% * 4.2571% (0.22 0.02 0.02) = 0.018% HA LYS+ 44 - HA THR 106 23.94 +/- 2.72 0.026% * 1.6211% (0.08 0.02 0.02) = 0.014% HA LYS+ 44 - HA VAL 94 21.15 +/- 1.18 0.035% * 1.1137% (0.06 0.02 0.02) = 0.013% HA ALA 42 - HA THR 106 27.17 +/- 2.70 0.012% * 1.7577% (0.09 0.02 0.02) = 0.007% HA MET 126 - HA ILE 29 34.43 +/- 4.76 0.003% * 7.2545% (0.37 0.02 0.02) = 0.006% HA ALA 42 - HA VAL 94 24.88 +/- 1.91 0.014% * 1.2075% (0.06 0.02 0.02) = 0.006% HB3 SER 49 - HA VAL 94 28.40 +/- 1.57 0.006% * 1.4815% (0.08 0.02 0.02) = 0.003% HB3 SER 49 - HA THR 106 31.70 +/- 2.86 0.004% * 2.1565% (0.11 0.02 0.02) = 0.003% Peak unassigned. Peak 527 (3.86, 0.91, 20.58 ppm): 10 chemical-shift based assignments, quality = 0.0313, support = 1.0, residual support = 1.99: O HA VAL 125 - QG2 VAL 125 2.51 +/- 0.41 99.677% * 83.4144% (0.03 1.00 1.99) = 99.998% kept HB3 SER 77 - QG2 VAL 125 17.65 +/- 7.02 0.310% * 0.4128% (0.01 0.02 0.02) = 0.002% HD3 PRO 86 - QG2 VAL 125 17.25 +/- 3.00 0.003% * 2.0241% (0.04 0.02 0.02) = 0.000% HB2 SER 85 - QG2 VAL 125 18.49 +/- 3.60 0.002% * 2.4613% (0.05 0.02 0.02) = 0.000% HA VAL 87 - QG2 VAL 125 19.87 +/- 4.26 0.001% * 2.9402% (0.06 0.02 0.02) = 0.000% HB3 SER 88 - QG2 VAL 125 19.91 +/- 4.49 0.001% * 2.9206% (0.05 0.02 0.02) = 0.000% HD2 PRO 86 - QG2 VAL 125 17.86 +/- 3.20 0.002% * 1.2114% (0.02 0.02 0.02) = 0.000% HD2 PRO 116 - QG2 VAL 125 17.72 +/- 2.47 0.002% * 1.4343% (0.03 0.02 0.02) = 0.000% T HA LYS+ 44 - QG2 VAL 125 25.68 +/- 3.54 0.000% * 1.8776% (0.04 0.02 0.02) = 0.000% T HA ILE 48 - QG2 VAL 125 30.11 +/- 3.84 0.000% * 1.3032% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 528 (2.11, 0.91, 20.59 ppm): 26 chemical-shift based assignments, quality = 0.0883, support = 3.72, residual support = 28.4: O T HB VAL 87 - QG2 VAL 87 2.12 +/- 0.02 49.766% * 93.0149% (0.09 3.73 28.40) = 99.863% kept O HB VAL 125 - QG2 VAL 125 2.12 +/- 0.02 50.209% * 0.1266% (0.02 0.02 1.99) = 0.137% HD3 LYS+ 110 - QG2 VAL 125 14.59 +/- 3.89 0.007% * 0.0735% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 110 - QG2 VAL 125 14.11 +/- 3.55 0.006% * 0.0926% (0.02 0.02 0.02) = 0.000% HB VAL 125 - QG2 VAL 87 20.23 +/- 4.11 0.001% * 0.2806% (0.05 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 125 16.00 +/- 4.10 0.001% * 0.3534% (0.06 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 VAL 125 14.11 +/- 4.26 0.005% * 0.0650% (0.01 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 VAL 87 17.71 +/- 3.75 0.002% * 0.1441% (0.03 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 87 17.39 +/- 2.02 0.000% * 0.7834% (0.14 0.02 0.02) = 0.000% HB3 LEU 43 - QG2 VAL 87 19.61 +/- 2.68 0.000% * 0.8064% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 110 - QG2 VAL 87 16.51 +/- 1.88 0.000% * 0.2051% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 110 - QG2 VAL 87 16.34 +/- 2.45 0.000% * 0.1628% (0.03 0.02 0.02) = 0.000% HB VAL 87 - QG2 VAL 125 20.47 +/- 4.20 0.000% * 0.2251% (0.04 0.02 0.02) = 0.000% HB2 LEU 43 - QG2 VAL 87 20.30 +/- 2.80 0.000% * 0.2539% (0.04 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 87 20.08 +/- 3.31 0.000% * 0.2539% (0.04 0.02 0.02) = 0.000% HB VAL 65 - QG2 VAL 87 23.07 +/- 3.03 0.000% * 0.5322% (0.09 0.02 0.02) = 0.000% HB3 LEU 43 - QG2 VAL 125 23.81 +/- 3.67 0.000% * 0.3638% (0.06 0.02 0.02) = 0.000% T HB VAL 47 - QG2 VAL 87 21.44 +/- 2.13 0.000% * 0.2539% (0.04 0.02 0.02) = 0.000% HB VAL 65 - QG2 VAL 125 24.95 +/- 4.60 0.000% * 0.2401% (0.04 0.02 0.02) = 0.000% HG3 GLU- 56 - QG2 VAL 87 28.17 +/- 2.66 0.000% * 0.8154% (0.14 0.02 0.02) = 0.000% HB2 LEU 43 - QG2 VAL 125 23.76 +/- 3.81 0.000% * 0.1146% (0.02 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 87 26.23 +/- 2.50 0.000% * 0.1663% (0.03 0.02 0.02) = 0.000% HG3 GLU- 56 - QG2 VAL 125 32.55 +/- 4.55 0.000% * 0.3679% (0.07 0.02 0.02) = 0.000% T HB VAL 47 - QG2 VAL 125 27.34 +/- 3.82 0.000% * 0.1146% (0.02 0.02 0.02) = 0.000% HB2 ASP- 28 - QG2 VAL 125 28.95 +/- 3.74 0.000% * 0.1146% (0.02 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 125 30.31 +/- 4.77 0.000% * 0.0750% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 529 (1.87, 4.27, 61.86 ppm): 16 chemical-shift based assignments, quality = 0.115, support = 0.0115, residual support = 0.0115: HB2 PRO 104 - HA THR 106 7.68 +/- 0.59 42.122% * 10.9522% (0.20 0.02 0.02) = 57.426% kept HG3 LYS+ 120 - HA THR 106 11.17 +/- 3.63 21.263% * 11.6294% (0.21 0.02 0.02) = 30.782% HG3 PRO 112 - HA THR 106 9.75 +/- 1.50 15.488% * 2.6122% (0.05 0.02 0.02) = 5.036% HB3 PRO 59 - HA SER 49 9.69 +/- 1.65 16.856% * 1.8295% (0.03 0.02 0.02) = 3.839% HB3 ARG+ 84 - HA THR 106 17.45 +/- 2.18 0.560% * 12.2938% (0.22 0.02 0.02) = 0.857% HG2 GLU- 18 - HA THR 106 14.94 +/- 2.20 1.415% * 4.2216% (0.08 0.02 0.02) = 0.743% HB2 LYS+ 66 - HA SER 49 14.34 +/- 1.35 1.186% * 2.9565% (0.05 0.02 0.02) = 0.437% HB3 LYS+ 72 - HA THR 106 18.93 +/- 1.96 0.263% * 10.2687% (0.19 0.02 0.02) = 0.337% HB3 LYS+ 72 - HA SER 49 18.40 +/- 1.39 0.289% * 7.1916% (0.13 0.02 0.02) = 0.259% HB2 LYS+ 66 - HA THR 106 20.54 +/- 3.36 0.258% * 4.2216% (0.08 0.02 0.02) = 0.136% HB3 ARG+ 84 - HA SER 49 26.02 +/- 2.59 0.040% * 8.6099% (0.16 0.02 0.02) = 0.043% HB3 PRO 59 - HA THR 106 33.04 +/- 6.30 0.124% * 2.6122% (0.05 0.02 0.02) = 0.040% HG2 GLU- 18 - HA SER 49 22.19 +/- 0.95 0.081% * 2.9565% (0.05 0.02 0.02) = 0.030% HB2 PRO 104 - HA SER 49 27.72 +/- 2.14 0.026% * 7.6703% (0.14 0.02 0.02) = 0.025% HG3 LYS+ 120 - HA SER 49 35.41 +/- 2.57 0.005% * 8.1446% (0.15 0.02 0.02) = 0.006% HG3 PRO 112 - HA SER 49 27.65 +/- 1.89 0.023% * 1.8295% (0.03 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 20 structures by 2.18 A, eliminated. Peak unassigned. Peak 531 (1.18, 4.31, 62.00 ppm): 18 chemical-shift based assignments, quality = 0.324, support = 1.96, residual support = 19.0: O T QG2 THR 106 - HA THR 106 2.68 +/- 0.38 99.839% * 81.6769% (0.32 1.96 18.98) = 99.998% kept HB ILE 68 - HA ILE 29 9.89 +/- 0.76 0.062% * 1.2235% (0.48 0.02 0.02) = 0.001% HB3 LYS+ 66 - HA ILE 29 11.11 +/- 1.43 0.026% * 1.7773% (0.69 0.02 0.02) = 0.001% T QG2 THR 106 - HA VAL 94 11.62 +/- 1.50 0.041% * 0.9378% (0.36 0.02 0.02) = 0.000% HG3 PRO 59 - HA ILE 29 15.65 +/- 1.78 0.005% * 1.1523% (0.45 0.02 0.02) = 0.000% HG LEU 74 - HA THR 106 14.88 +/- 2.04 0.006% * 0.8585% (0.33 0.02 0.02) = 0.000% T HG LEU 74 - HA ILE 29 17.00 +/- 1.39 0.003% * 1.7355% (0.67 0.02 0.02) = 0.000% T QG2 THR 106 - HA ILE 29 21.81 +/- 3.18 0.002% * 1.6850% (0.65 0.02 0.02) = 0.000% T HG LEU 74 - HA VAL 94 15.62 +/- 1.50 0.004% * 0.9659% (0.38 0.02 0.02) = 0.000% HB2 LEU 74 - HA ILE 29 17.39 +/- 1.72 0.002% * 1.7655% (0.69 0.02 0.02) = 0.000% HB2 LEU 74 - HA THR 106 16.97 +/- 2.20 0.003% * 0.8733% (0.34 0.02 0.02) = 0.000% HB2 LEU 74 - HA VAL 94 17.53 +/- 1.78 0.002% * 0.9826% (0.38 0.02 0.02) = 0.000% HB ILE 68 - HA VAL 94 17.42 +/- 1.68 0.002% * 0.6810% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA THR 106 21.41 +/- 3.55 0.001% * 0.8792% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 66 - HA VAL 94 20.00 +/- 2.44 0.001% * 0.9891% (0.38 0.02 0.02) = 0.000% HB ILE 68 - HA THR 106 20.17 +/- 2.53 0.001% * 0.6053% (0.24 0.02 0.02) = 0.000% HG3 PRO 59 - HA THR 106 32.12 +/- 6.08 0.000% * 0.5700% (0.22 0.02 0.02) = 0.000% HG3 PRO 59 - HA VAL 94 31.37 +/- 2.84 0.000% * 0.6413% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 533 (0.94, 4.31, 61.90 ppm): 30 chemical-shift based assignments, quality = 0.404, support = 3.27, residual support = 61.0: O QG2 ILE 29 - HA ILE 29 2.21 +/- 0.16 79.257% * 90.0585% (0.40 3.28 61.10) = 99.856% kept O HG12 ILE 29 - HA ILE 29 3.37 +/- 0.60 14.726% * 0.5759% (0.42 0.02 61.10) = 0.119% QD1 LEU 17 - HA VAL 94 4.55 +/- 1.38 4.744% * 0.2897% (0.21 0.02 3.95) = 0.019% QG1 VAL 105 - HA THR 106 4.85 +/- 0.71 1.025% * 0.3394% (0.25 0.02 20.62) = 0.005% QG1 VAL 105 - HA VAL 94 7.41 +/- 1.74 0.159% * 0.2982% (0.22 0.02 0.02) = 0.001% QG2 VAL 62 - HA ILE 29 8.52 +/- 0.88 0.031% * 0.5695% (0.42 0.02 0.02) = 0.000% HG12 ILE 68 - HA ILE 29 8.61 +/- 1.00 0.026% * 0.5496% (0.40 0.02 0.02) = 0.000% QG2 VAL 99 - HA ILE 29 11.15 +/- 1.71 0.009% * 0.3758% (0.28 0.02 0.02) = 0.000% QG2 VAL 99 - HA VAL 94 12.12 +/- 2.03 0.007% * 0.2090% (0.15 0.02 0.02) = 0.000% QG2 VAL 99 - HA THR 106 12.88 +/- 2.44 0.005% * 0.2379% (0.18 0.02 0.02) = 0.000% QD1 LEU 17 - HA THR 106 13.38 +/- 1.25 0.002% * 0.3297% (0.24 0.02 0.02) = 0.000% QD1 LEU 17 - HA ILE 29 14.19 +/- 1.02 0.001% * 0.5211% (0.38 0.02 0.02) = 0.000% HG LEU 74 - HA THR 106 14.88 +/- 2.04 0.001% * 0.2488% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA ILE 29 17.22 +/- 1.72 0.000% * 0.5040% (0.37 0.02 0.02) = 0.000% HG LEU 74 - HA ILE 29 17.00 +/- 1.39 0.000% * 0.3932% (0.29 0.02 0.02) = 0.000% QG2 VAL 73 - HA THR 106 15.03 +/- 2.12 0.001% * 0.1380% (0.10 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 94 15.62 +/- 1.50 0.001% * 0.2186% (0.16 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 94 16.45 +/- 1.35 0.001% * 0.3056% (0.22 0.02 0.02) = 0.000% QG1 VAL 105 - HA ILE 29 18.77 +/- 2.85 0.000% * 0.5363% (0.39 0.02 0.02) = 0.000% QG2 ILE 29 - HA VAL 94 17.28 +/- 1.35 0.000% * 0.3056% (0.22 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 94 16.54 +/- 2.41 0.001% * 0.1212% (0.09 0.02 0.02) = 0.000% HG12 ILE 68 - HA THR 106 19.42 +/- 2.54 0.000% * 0.3478% (0.26 0.02 0.02) = 0.000% QG2 ILE 29 - HA THR 106 20.43 +/- 2.59 0.000% * 0.3478% (0.26 0.02 0.02) = 0.000% QG2 VAL 73 - HA ILE 29 18.31 +/- 1.20 0.000% * 0.2181% (0.16 0.02 0.02) = 0.000% QG2 VAL 62 - HA THR 106 21.45 +/- 3.08 0.000% * 0.3604% (0.27 0.02 0.02) = 0.000% QG2 VAL 62 - HA VAL 94 20.03 +/- 1.39 0.000% * 0.3166% (0.23 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 94 21.13 +/- 1.15 0.000% * 0.3202% (0.24 0.02 0.02) = 0.000% HG12 ILE 29 - HA THR 106 24.86 +/- 3.82 0.000% * 0.3644% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA THR 106 29.88 +/- 4.71 0.000% * 0.3189% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA VAL 94 29.65 +/- 2.68 0.000% * 0.2802% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 538 (0.85, 0.84, 20.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 539 (0.71, 0.80, 61.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (9.04, 4.31, 61.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 546 (8.81, 4.26, 61.69 ppm): 12 chemical-shift based assignments, quality = 0.212, support = 2.72, residual support = 16.6: O HN LYS+ 60 - HA PRO 59 3.07 +/- 0.44 88.702% * 96.1121% (0.21 2.73 16.59) = 99.941% kept HN ASN 57 - HA SER 49 6.83 +/- 2.50 10.081% * 0.3926% (0.12 0.02 0.02) = 0.046% HN ASN 57 - HA PRO 59 6.86 +/- 0.48 1.060% * 0.9905% (0.30 0.02 0.02) = 0.012% HN LYS+ 60 - HA SER 49 10.24 +/- 1.46 0.123% * 0.2795% (0.08 0.02 0.02) = 0.000% HN LYS+ 32 - HA SER 49 13.89 +/- 1.12 0.016% * 0.3649% (0.11 0.02 0.02) = 0.000% HN LYS+ 32 - HA PRO 59 19.02 +/- 1.44 0.002% * 0.9205% (0.28 0.02 0.02) = 0.000% HN SER 69 - HA PRO 59 18.91 +/- 1.10 0.002% * 0.2031% (0.06 0.02 0.02) = 0.000% HN SER 69 - HA THR 106 16.90 +/- 2.59 0.008% * 0.0473% (0.01 0.02 0.02) = 0.000% HN SER 69 - HA SER 49 17.33 +/- 0.75 0.004% * 0.0805% (0.02 0.02 0.02) = 0.000% HN LYS+ 32 - HA THR 106 21.96 +/- 2.45 0.001% * 0.2143% (0.06 0.02 0.02) = 0.000% HN LYS+ 60 - HA THR 106 31.67 +/- 5.86 0.000% * 0.1641% (0.05 0.02 0.02) = 0.000% HN ASN 57 - HA THR 106 32.79 +/- 4.57 0.000% * 0.2306% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.23, 4.22, 61.70 ppm): 18 chemical-shift based assignments, quality = 0.438, support = 4.83, residual support = 21.3: O HN SER 49 - HA SER 49 2.59 +/- 0.31 93.721% * 96.6721% (0.44 4.83 21.30) = 99.978% kept HN GLY 58 - HA SER 49 6.41 +/- 1.55 3.609% * 0.4077% (0.45 0.02 0.02) = 0.016% HN GLY 58 - HA PRO 59 4.98 +/- 0.45 2.319% * 0.2100% (0.23 0.02 0.74) = 0.005% HN GLU- 45 - HA SER 49 7.34 +/- 0.94 0.199% * 0.1136% (0.12 0.02 0.02) = 0.000% HN SER 49 - HA PRO 59 8.95 +/- 1.75 0.092% * 0.2063% (0.23 0.02 0.02) = 0.000% HN GLU- 45 - HA PRO 59 9.91 +/- 1.81 0.051% * 0.0585% (0.06 0.02 0.02) = 0.000% HN LEU 67 - HA SER 49 14.71 +/- 0.81 0.003% * 0.3944% (0.43 0.02 0.02) = 0.000% HN LEU 67 - HA PRO 59 14.34 +/- 0.84 0.004% * 0.2031% (0.22 0.02 0.02) = 0.000% HN LYS+ 81 - HA SER 49 27.31 +/- 3.33 0.000% * 0.3944% (0.43 0.02 0.02) = 0.000% HN THR 106 - HA PRO 59 31.72 +/- 5.64 0.000% * 0.0943% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - HA PRO 59 27.79 +/- 3.65 0.000% * 0.2031% (0.22 0.02 0.02) = 0.000% HN VAL 105 - HA PRO 59 29.66 +/- 4.12 0.000% * 0.1024% (0.11 0.02 0.02) = 0.000% HN VAL 105 - HA SER 49 29.09 +/- 2.20 0.000% * 0.1989% (0.22 0.02 0.02) = 0.000% HN THR 106 - HA SER 49 31.20 +/- 3.33 0.000% * 0.1832% (0.20 0.02 0.02) = 0.000% HN VAL 94 - HA SER 49 29.89 +/- 1.27 0.000% * 0.2150% (0.23 0.02 0.02) = 0.000% HN ASP- 115 - HA SER 49 29.67 +/- 1.50 0.000% * 0.1534% (0.17 0.02 0.02) = 0.000% HN VAL 94 - HA PRO 59 31.82 +/- 2.34 0.000% * 0.1107% (0.12 0.02 0.02) = 0.000% HN ASP- 115 - HA PRO 59 32.41 +/- 1.93 0.000% * 0.0790% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 548 (7.83, 1.39, 20.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 549 (4.24, 4.23, 61.64 ppm): 2 diagonal assignments: HA PRO 59 - HA PRO 59 (0.50) kept HA SER 49 - HA SER 49 (0.25) Peak 550 (4.04, 4.23, 61.72 ppm): 10 chemical-shift based assignments, quality = 0.207, support = 2.74, residual support = 21.3: O HB2 SER 49 - HA SER 49 2.70 +/- 0.24 99.750% * 92.3864% (0.21 2.74 21.30) = 99.997% kept T HA LYS+ 44 - HA SER 49 8.61 +/- 0.71 0.119% * 1.6268% (0.50 0.02 0.02) = 0.002% HB2 SER 49 - HA PRO 59 9.82 +/- 2.00 0.101% * 0.3163% (0.10 0.02 0.02) = 0.000% T HA LYS+ 44 - HA PRO 59 11.30 +/- 1.11 0.026% * 0.7639% (0.24 0.02 0.02) = 0.000% HB THR 38 - HA SER 49 15.78 +/- 1.54 0.003% * 0.6123% (0.19 0.02 0.02) = 0.000% HB THR 38 - HA PRO 59 20.05 +/- 2.70 0.001% * 0.2875% (0.09 0.02 0.02) = 0.000% HB3 SER 85 - HA SER 49 27.61 +/- 2.69 0.000% * 1.7791% (0.55 0.02 0.02) = 0.000% HB3 SER 77 - HA SER 49 28.10 +/- 2.11 0.000% * 0.9475% (0.29 0.02 0.02) = 0.000% HB3 SER 77 - HA PRO 59 26.35 +/- 2.57 0.000% * 0.4449% (0.14 0.02 0.02) = 0.000% HB3 SER 85 - HA PRO 59 29.76 +/- 2.96 0.000% * 0.8354% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 551 (3.79, 3.78, 61.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 552 (3.34, 4.29, 61.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 553 (2.03, 4.27, 61.68 ppm): 48 chemical-shift based assignments, quality = 0.0571, support = 1.34, residual support = 4.24: HB3 GLU- 107 - HA THR 106 5.12 +/- 0.48 21.578% * 52.4011% (0.09 2.19 6.94) = 61.099% kept HB3 LYS+ 110 - HA THR 106 5.59 +/- 1.51 24.547% * 28.5602% (0.09 1.19 2.39) = 37.882% T HB3 GLU- 45 - HA SER 49 5.94 +/- 1.32 12.592% * 0.3360% (0.07 0.02 0.02) = 0.229% T HB2 GLU- 45 - HA PRO 59 8.67 +/- 2.69 5.062% * 0.7135% (0.14 0.02 0.02) = 0.195% T HB3 GLU- 45 - HA PRO 59 8.80 +/- 2.63 3.164% * 1.0859% (0.21 0.02 0.02) = 0.186% T HB2 GLU- 45 - HA SER 49 6.55 +/- 1.37 8.931% * 0.2207% (0.04 0.02 0.02) = 0.107% HB VAL 62 - HA PRO 59 8.03 +/- 1.02 1.684% * 1.0204% (0.20 0.02 0.02) = 0.093% HB VAL 105 - HA THR 106 5.49 +/- 0.52 14.835% * 0.1075% (0.02 0.02 20.62) = 0.086% HB3 PRO 112 - HA THR 106 10.54 +/- 2.29 3.918% * 0.2539% (0.05 0.02 0.02) = 0.054% HG2 GLU- 64 - HA PRO 59 9.32 +/- 1.91 1.210% * 0.4013% (0.08 0.02 0.02) = 0.026% HB VAL 62 - HA SER 49 9.41 +/- 1.07 0.678% * 0.3157% (0.06 0.02 0.02) = 0.012% HB2 PRO 112 - HA THR 106 10.74 +/- 1.77 0.636% * 0.2927% (0.06 0.02 0.02) = 0.010% HB2 LYS+ 44 - HA PRO 59 11.28 +/- 0.90 0.177% * 0.8542% (0.17 0.02 0.02) = 0.008% HB2 LYS+ 44 - HA SER 49 10.10 +/- 0.80 0.346% * 0.2643% (0.05 0.02 0.02) = 0.005% HB3 GLU- 75 - HA THR 106 12.60 +/- 2.20 0.194% * 0.2749% (0.05 0.02 0.02) = 0.003% HB3 PRO 31 - HA SER 49 11.92 +/- 0.80 0.114% * 0.2643% (0.05 0.02 0.02) = 0.002% HG2 PRO 116 - HA THR 106 15.92 +/- 3.61 0.100% * 0.2349% (0.05 0.02 0.02) = 0.001% HB3 PRO 31 - HA PRO 59 16.17 +/- 1.34 0.022% * 0.8542% (0.17 0.02 0.02) = 0.001% HG3 PRO 86 - HA THR 106 15.75 +/- 2.11 0.034% * 0.4187% (0.08 0.02 0.02) = 0.001% HG2 GLU- 64 - HA SER 49 13.30 +/- 1.15 0.080% * 0.1241% (0.02 0.02 0.02) = 0.001% HB3 LYS+ 110 - HA PRO 59 31.12 +/- 5.33 0.004% * 1.1660% (0.23 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA PRO 59 23.91 +/- 3.01 0.005% * 0.6701% (0.13 0.02 0.02) = 0.000% HB2 GLU- 18 - HA THR 106 16.85 +/- 2.18 0.021% * 0.1342% (0.03 0.02 0.02) = 0.000% HG2 PRO 86 - HA THR 106 15.11 +/- 1.95 0.036% * 0.0745% (0.01 0.02 0.02) = 0.000% HB3 GLU- 107 - HA PRO 59 34.03 +/- 6.24 0.002% * 1.1660% (0.23 0.02 0.02) = 0.000% HB3 PRO 31 - HA THR 106 21.91 +/- 2.37 0.005% * 0.3505% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA THR 106 23.25 +/- 2.85 0.004% * 0.3505% (0.07 0.02 0.02) = 0.000% HB VAL 62 - HA THR 106 25.96 +/- 3.73 0.002% * 0.4187% (0.08 0.02 0.02) = 0.000% HB2 PRO 112 - HA PRO 59 29.15 +/- 3.68 0.001% * 0.7135% (0.14 0.02 0.02) = 0.000% HB3 PRO 112 - HA PRO 59 29.20 +/- 3.74 0.001% * 0.6189% (0.12 0.02 0.02) = 0.000% HB2 GLU- 18 - HA PRO 59 24.79 +/- 1.49 0.002% * 0.3271% (0.06 0.02 0.02) = 0.000% HB2 GLU- 18 - HA SER 49 21.36 +/- 1.13 0.004% * 0.1012% (0.02 0.02 0.02) = 0.000% HG2 GLU- 64 - HA THR 106 26.26 +/- 4.19 0.002% * 0.1646% (0.03 0.02 0.02) = 0.000% HB3 GLU- 45 - HA THR 106 28.81 +/- 3.00 0.001% * 0.4455% (0.09 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA SER 49 24.99 +/- 1.77 0.002% * 0.2073% (0.04 0.02 0.02) = 0.000% HG3 PRO 86 - HA PRO 59 32.36 +/- 1.93 0.000% * 1.0204% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA SER 49 30.30 +/- 3.50 0.001% * 0.3607% (0.07 0.02 0.02) = 0.000% HB VAL 105 - HA PRO 59 30.68 +/- 4.58 0.001% * 0.2619% (0.05 0.02 0.02) = 0.000% HB2 GLU- 45 - HA THR 106 28.29 +/- 2.65 0.001% * 0.2927% (0.06 0.02 0.02) = 0.000% HB2 PRO 112 - HA SER 49 27.01 +/- 2.43 0.001% * 0.2207% (0.04 0.02 0.02) = 0.000% HB3 PRO 112 - HA SER 49 27.18 +/- 2.63 0.001% * 0.1915% (0.04 0.02 0.02) = 0.000% HG2 PRO 116 - HA PRO 59 34.58 +/- 2.62 0.000% * 0.5726% (0.11 0.02 0.02) = 0.000% HG3 PRO 86 - HA SER 49 30.04 +/- 1.92 0.000% * 0.3157% (0.06 0.02 0.02) = 0.000% HB3 GLU- 107 - HA SER 49 34.06 +/- 4.37 0.000% * 0.3607% (0.07 0.02 0.02) = 0.000% HG2 PRO 86 - HA PRO 59 32.07 +/- 1.85 0.000% * 0.1815% (0.04 0.02 0.02) = 0.000% HG2 PRO 116 - HA SER 49 32.13 +/- 1.52 0.000% * 0.1771% (0.03 0.02 0.02) = 0.000% HB VAL 105 - HA SER 49 29.96 +/- 2.79 0.001% * 0.0810% (0.02 0.02 0.02) = 0.000% HG2 PRO 86 - HA SER 49 29.80 +/- 1.49 0.000% * 0.0562% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.04 A, kept. Peak 554 (1.96, 4.30, 61.72 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB VAL 122 - HA THR 106 8.29 +/- 2.92 27.632% * 14.3631% (0.14 0.02 0.02) = 41.968% HG3 PRO 104 - HA THR 106 7.64 +/- 1.02 17.456% * 11.9173% (0.12 0.02 0.02) = 21.997% HB2 LYS+ 108 - HA THR 106 6.79 +/- 0.92 32.274% * 4.5936% (0.05 0.02 0.02) = 15.677% HB3 GLU- 109 - HA THR 106 8.66 +/- 1.33 9.488% * 14.5882% (0.15 0.02 0.02) = 14.637% HG2 PRO 112 - HA THR 106 9.32 +/- 1.71 9.843% * 2.9453% (0.03 0.02 0.02) = 3.066% HG3 PRO 116 - HA THR 106 15.92 +/- 2.96 0.749% * 13.3475% (0.13 0.02 0.02) = 1.058% HB2 GLU- 75 - HA THR 106 12.67 +/- 2.54 1.648% * 5.5857% (0.06 0.02 0.02) = 0.973% T HB VAL 73 - HA THR 106 17.02 +/- 2.92 0.326% * 12.9099% (0.13 0.02 0.02) = 0.445% HB2 PRO 116 - HA THR 106 16.17 +/- 2.65 0.531% * 2.2964% (0.02 0.02 0.02) = 0.129% HG3 PRO 31 - HA THR 106 21.28 +/- 2.36 0.051% * 9.0270% (0.09 0.02 0.02) = 0.049% HB3 LYS+ 55 - HA THR 106 36.41 +/- 4.24 0.002% * 8.4260% (0.08 0.02 0.02) = 0.002% Peak unassigned. Peak 555 (1.04, 0.89, 20.35 ppm): 3 chemical-shift based assignments, quality = 0.361, support = 0.0126, residual support = 0.0126: T HG LEU 74 - QG2 VAL 125 17.80 +/- 3.81 40.676% * 44.6349% (0.57 0.02 0.02) = 62.944% kept HG13 ILE 100 - QG2 VAL 125 17.06 +/- 3.14 49.790% * 13.4387% (0.17 0.02 0.02) = 23.198% HG3 LYS+ 20 - QG2 VAL 125 24.05 +/- 3.29 9.534% * 41.9264% (0.54 0.02 0.02) = 13.858% Distance limit 5.50 A violated in 20 structures by 12.30 A, eliminated. Peak unassigned. Peak 556 (0.87, 2.09, 20.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 557 (0.84, 4.27, 61.72 ppm): Eliminated by volume filter. No tentative assignment possible. 36 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD1 ILE 29 - HA SER 49 7.58 +/- 0.75 25.769% * 3.2922% (0.10 0.02 0.02) = 40.644% QD1 ILE 29 - HA PRO 59 10.45 +/- 1.37 6.001% * 6.0277% (0.18 0.02 0.02) = 17.329% QG2 VAL 122 - HA THR 106 7.56 +/- 2.58 40.720% * 0.6507% (0.02 0.02 0.02) = 12.694% HB ILE 101 - HA THR 106 11.42 +/- 2.41 6.348% * 3.1036% (0.09 0.02 0.02) = 9.438% T HG2 LYS+ 117 - HA THR 106 17.11 +/- 5.09 2.894% * 3.7074% (0.11 0.02 0.02) = 5.140% T QG1 VAL 94 - HA THR 106 10.29 +/- 1.81 5.923% * 1.3945% (0.04 0.02 0.02) = 3.957% QG2 ILE 100 - HA THR 106 11.67 +/- 2.26 4.311% * 1.5276% (0.04 0.02 0.02) = 3.155% T HG3 LYS+ 117 - HA THR 106 17.57 +/- 5.22 1.088% * 3.5149% (0.10 0.02 0.02) = 1.831% QG2 ILE 100 - HA PRO 59 17.53 +/- 3.27 1.091% * 3.2425% (0.09 0.02 0.02) = 1.695% HG2 LYS+ 113 - HA THR 106 14.94 +/- 2.17 1.313% * 1.6659% (0.05 0.02 0.02) = 1.048% T QD2 LEU 17 - HA THR 106 12.87 +/- 1.43 1.468% * 0.7353% (0.02 0.02 0.02) = 0.517% HG LEU 74 - HA THR 106 14.88 +/- 2.04 0.658% * 1.5147% (0.04 0.02 0.02) = 0.477% HG3 LYS+ 113 - HA THR 106 14.57 +/- 1.90 0.897% * 1.0331% (0.03 0.02 0.02) = 0.444% QD1 LEU 90 - HA THR 106 16.66 +/- 3.07 0.501% * 1.6659% (0.05 0.02 0.02) = 0.400% HB ILE 101 - HA PRO 59 23.38 +/- 3.69 0.098% * 6.5880% (0.19 0.02 0.02) = 0.309% QG2 ILE 100 - HA SER 49 17.96 +/- 2.57 0.341% * 1.7710% (0.05 0.02 0.02) = 0.289% QD1 ILE 29 - HA THR 106 21.54 +/- 3.20 0.115% * 2.8396% (0.08 0.02 0.02) = 0.156% HG LEU 74 - HA PRO 59 20.49 +/- 2.23 0.100% * 3.2152% (0.09 0.02 0.02) = 0.154% HB ILE 101 - HA SER 49 24.24 +/- 2.07 0.035% * 3.5982% (0.10 0.02 0.02) = 0.061% HG LEU 74 - HA SER 49 21.20 +/- 1.54 0.065% * 1.7561% (0.05 0.02 0.02) = 0.054% QD2 LEU 17 - HA PRO 59 22.19 +/- 1.84 0.047% * 1.5609% (0.05 0.02 0.02) = 0.035% QD2 LEU 17 - HA SER 49 20.24 +/- 1.35 0.075% * 0.8525% (0.02 0.02 0.02) = 0.031% QG1 VAL 94 - HA PRO 59 26.28 +/- 1.97 0.016% * 2.9602% (0.09 0.02 0.02) = 0.023% HG2 LYS+ 113 - HA SER 49 25.63 +/- 1.80 0.019% * 1.9314% (0.06 0.02 0.02) = 0.018% HG2 LYS+ 113 - HA PRO 59 28.74 +/- 2.02 0.010% * 3.5361% (0.10 0.02 0.02) = 0.017% QG1 VAL 94 - HA SER 49 24.50 +/- 1.31 0.021% * 1.6168% (0.05 0.02 0.02) = 0.016% QG2 VAL 122 - HA PRO 59 27.70 +/- 3.98 0.016% * 1.3813% (0.04 0.02 0.02) = 0.011% HG3 LYS+ 113 - HA PRO 59 28.65 +/- 2.18 0.010% * 2.1929% (0.06 0.02 0.02) = 0.011% HG3 LYS+ 113 - HA SER 49 25.67 +/- 2.01 0.018% * 1.1978% (0.03 0.02 0.02) = 0.010% QD1 LEU 90 - HA PRO 59 33.25 +/- 3.03 0.004% * 3.5361% (0.10 0.02 0.02) = 0.007% QG2 VAL 122 - HA SER 49 27.08 +/- 2.84 0.016% * 0.7544% (0.02 0.02 0.02) = 0.006% QD1 LEU 90 - HA SER 49 31.02 +/- 2.32 0.006% * 1.9314% (0.06 0.02 0.02) = 0.006% HG2 LYS+ 117 - HA PRO 59 39.59 +/- 2.95 0.001% * 7.8697% (0.23 0.02 0.02) = 0.005% HG3 LYS+ 117 - HA PRO 59 39.35 +/- 3.25 0.001% * 7.4610% (0.22 0.02 0.02) = 0.005% HG2 LYS+ 117 - HA SER 49 37.43 +/- 1.92 0.002% * 4.2983% (0.12 0.02 0.02) = 0.004% HG3 LYS+ 117 - HA SER 49 37.11 +/- 2.00 0.002% * 4.0751% (0.12 0.02 0.02) = 0.004% Peak unassigned. Peak 558 (0.70, 4.26, 61.76 ppm): 30 chemical-shift based assignments, quality = 0.0762, support = 2.16, residual support = 29.2: QG2 ILE 48 - HA SER 49 4.84 +/- 0.90 26.344% * 69.8055% (0.14 3.96 53.64) = 54.503% kept O HG2 PRO 59 - HA PRO 59 3.89 +/- 0.03 66.031% * 23.2153% (0.18 1.00 0.46) = 45.434% QG2 ILE 48 - HA PRO 59 6.78 +/- 1.07 3.746% * 0.3548% (0.14 0.02 0.02) = 0.039% QG2 ILE 101 - HA THR 106 10.01 +/- 1.71 1.017% * 0.3043% (0.12 0.02 0.02) = 0.009% HG2 PRO 59 - HA SER 49 9.97 +/- 1.48 0.435% * 0.4617% (0.18 0.02 0.02) = 0.006% QG2 VAL 94 - HA THR 106 10.30 +/- 1.69 0.376% * 0.2127% (0.08 0.02 0.02) = 0.002% QG1 VAL 62 - HA PRO 59 7.98 +/- 0.73 1.069% * 0.0716% (0.03 0.02 0.02) = 0.002% QG1 VAL 62 - HA SER 49 9.01 +/- 0.94 0.536% * 0.0712% (0.03 0.02 0.02) = 0.001% QD1 ILE 19 - HA SER 49 12.41 +/- 0.65 0.067% * 0.3172% (0.13 0.02 0.02) = 0.001% HG LEU 67 - HA PRO 59 15.13 +/- 1.59 0.028% * 0.4633% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HA SER 49 15.38 +/- 1.38 0.022% * 0.4607% (0.18 0.02 0.02) = 0.000% QG2 VAL 40 - HA SER 49 13.14 +/- 0.89 0.051% * 0.1425% (0.06 0.02 0.02) = 0.000% QD1 ILE 68 - HA SER 49 12.21 +/- 0.72 0.078% * 0.0712% (0.03 0.02 0.02) = 0.000% QD1 ILE 19 - HA PRO 59 15.59 +/- 0.83 0.017% * 0.3189% (0.13 0.02 0.02) = 0.000% QG2 VAL 40 - HA PRO 59 14.24 +/- 1.62 0.037% * 0.1433% (0.06 0.02 0.02) = 0.000% QG2 ILE 101 - HA PRO 59 19.18 +/- 2.87 0.011% * 0.4028% (0.16 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 106 16.15 +/- 1.75 0.016% * 0.2409% (0.10 0.02 0.02) = 0.000% HG12 ILE 19 - HA SER 49 16.05 +/- 0.60 0.014% * 0.2614% (0.10 0.02 0.02) = 0.000% QD1 ILE 68 - HA PRO 59 14.11 +/- 1.01 0.033% * 0.0716% (0.03 0.02 0.02) = 0.000% QG2 ILE 101 - HA SER 49 19.82 +/- 1.88 0.005% * 0.4005% (0.16 0.02 0.02) = 0.000% HG12 ILE 19 - HA THR 106 18.40 +/- 2.28 0.009% * 0.1986% (0.08 0.02 0.02) = 0.000% QD1 ILE 68 - HA THR 106 15.23 +/- 1.97 0.026% * 0.0541% (0.02 0.02 0.02) = 0.000% HG LEU 67 - HA THR 106 21.07 +/- 2.47 0.004% * 0.3500% (0.14 0.02 0.02) = 0.000% QG2 VAL 40 - HA THR 106 18.39 +/- 2.75 0.011% * 0.1083% (0.04 0.02 0.02) = 0.000% HG12 ILE 19 - HA PRO 59 19.75 +/- 1.36 0.004% * 0.2629% (0.10 0.02 0.02) = 0.000% QG2 ILE 48 - HA THR 106 22.78 +/- 3.06 0.003% * 0.2681% (0.11 0.02 0.02) = 0.000% HG2 PRO 59 - HA THR 106 32.65 +/- 6.17 0.001% * 0.3508% (0.14 0.02 0.02) = 0.000% QG2 VAL 94 - HA SER 49 22.70 +/- 0.94 0.002% * 0.2800% (0.11 0.02 0.02) = 0.000% QG2 VAL 94 - HA PRO 59 24.50 +/- 1.85 0.001% * 0.2816% (0.11 0.02 0.02) = 0.000% QG1 VAL 62 - HA THR 106 20.91 +/- 3.21 0.005% * 0.0541% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 559 (0.60, 0.86, 20.27 ppm): 1 chemical-shift based assignment, quality = 0.304, support = 0.02, residual support = 0.02: QD1 LEU 23 - QG2 VAL 125 24.08 +/- 3.22 100.000% *100.0000% (0.30 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 18.58 A, eliminated. Peak unassigned. Peak 560 (0.24, 0.88, 20.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (8.96, 1.14, 19.88 ppm): 4 chemical-shift based assignments, quality = 0.574, support = 0.0177, residual support = 0.0177: HN MET 97 - QB ALA 33 7.36 +/- 1.07 71.288% * 49.0719% (0.65 0.02 0.02) = 88.278% kept HN THR 96 - QB ALA 33 9.63 +/- 1.22 16.191% * 17.3447% (0.23 0.02 0.02) = 7.087% HN PHE 21 - QB ALA 33 10.52 +/- 0.50 9.492% * 12.6791% (0.17 0.02 0.02) = 3.037% HN ARG+ 22 - QB ALA 33 12.72 +/- 0.59 3.029% * 20.9043% (0.28 0.02 0.02) = 1.598% Distance limit 5.50 A violated in 19 structures by 1.87 A, eliminated. Peak unassigned. Peak 562 (8.78, 1.15, 19.89 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 3.35, residual support = 13.4: HN PHE 34 - QB ALA 33 3.33 +/- 0.08 90.009% * 98.0152% (0.42 3.35 13.42) = 99.917% kept HN SER 69 - QB ALA 33 5.36 +/- 1.07 9.552% * 0.7241% (0.51 0.02 0.02) = 0.078% HN THR 95 - QB ALA 33 10.39 +/- 2.05 0.427% * 0.8554% (0.61 0.02 0.02) = 0.004% HN VAL 62 - QB ALA 33 14.84 +/- 1.01 0.012% * 0.4054% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.20, 1.14, 19.89 ppm): 7 chemical-shift based assignments, quality = 0.546, support = 3.64, residual support = 10.0: O HN ALA 33 - QB ALA 33 2.10 +/- 0.07 99.985% * 97.3176% (0.55 3.64 10.04) = 100.000% kept HN GLU- 45 - QB ALA 33 10.90 +/- 0.66 0.006% * 0.5988% (0.61 0.02 0.02) = 0.000% HN VAL 105 - QB ALA 33 12.91 +/- 2.38 0.003% * 0.4586% (0.47 0.02 0.02) = 0.000% HN VAL 94 - QB ALA 33 13.37 +/- 1.96 0.003% * 0.4319% (0.44 0.02 0.02) = 0.000% HN LYS+ 117 - QB ALA 33 17.46 +/- 2.21 0.001% * 0.6443% (0.66 0.02 0.02) = 0.000% HN ASN 119 - QB ALA 33 17.94 +/- 2.21 0.000% * 0.4319% (0.44 0.02 0.02) = 0.000% HN SER 49 - QB ALA 33 13.89 +/- 0.60 0.001% * 0.1169% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.95, 1.14, 19.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 565 (4.49, 1.15, 19.90 ppm): 9 chemical-shift based assignments, quality = 0.248, support = 2.17, residual support = 18.7: HA LYS+ 32 - QB ALA 33 3.94 +/- 0.07 98.184% * 90.1750% (0.25 2.17 18.72) = 99.985% kept HB THR 46 - QB ALA 33 10.16 +/- 1.01 0.397% * 0.9935% (0.30 0.02 0.02) = 0.004% HA ILE 100 - QB ALA 33 9.87 +/- 1.74 0.711% * 0.5526% (0.16 0.02 0.02) = 0.004% HA PRO 86 - QB ALA 33 14.21 +/- 3.22 0.370% * 0.6840% (0.20 0.02 0.02) = 0.003% HA ILE 101 - QB ALA 33 11.81 +/- 1.74 0.235% * 0.4934% (0.15 0.02 0.02) = 0.001% HA SER 77 - QB ALA 33 15.34 +/- 1.98 0.041% * 1.8510% (0.55 0.02 0.02) = 0.001% HA ASN 76 - QB ALA 33 16.08 +/- 1.55 0.030% * 2.2112% (0.66 0.02 0.02) = 0.001% HA CYS 123 - QB ALA 33 17.77 +/- 2.59 0.026% * 2.0457% (0.61 0.02 0.02) = 0.001% HA LYS+ 55 - QB ALA 33 21.23 +/- 1.87 0.005% * 0.9935% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 566 (4.32, 1.38, 19.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 567 (3.86, 3.85, 61.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 568 (3.53, 3.52, 61.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 569 (2.14, 3.52, 61.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 570 (1.89, 1.15, 19.91 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 PRO 35 - QB ALA 33 6.23 +/- 0.49 78.224% * 2.4196% (0.11 0.02 0.02) = 45.176% HB3 ARG+ 84 - QB ALA 33 11.84 +/- 4.00 13.907% * 8.8784% (0.39 0.02 0.02) = 29.470% HG2 GLU- 18 - QB ALA 33 10.01 +/- 0.84 5.280% * 15.3714% (0.67 0.02 0.02) = 19.371% HB3 GLN 102 - QB ALA 33 14.11 +/- 1.95 1.038% * 10.1447% (0.44 0.02 0.02) = 2.513% HB3 CYS 123 - QB ALA 33 18.25 +/- 2.83 0.390% * 15.3714% (0.67 0.02 0.02) = 1.431% HG3 LYS+ 120 - QB ALA 33 17.45 +/- 2.93 0.347% * 9.5116% (0.42 0.02 0.02) = 0.789% HB3 MET 118 - QB ALA 33 18.69 +/- 2.80 0.152% * 13.0986% (0.57 0.02 0.02) = 0.474% HB2 LEU 23 - QB ALA 33 15.40 +/- 0.85 0.358% * 3.4913% (0.15 0.02 0.02) = 0.298% HD3 LYS+ 63 - QB ALA 33 18.43 +/- 1.17 0.136% * 7.0307% (0.31 0.02 0.02) = 0.228% HB3 GLU- 54 - QB ALA 33 21.33 +/- 1.47 0.057% * 10.7720% (0.47 0.02 0.02) = 0.147% HB3 GLU- 56 - QB ALA 33 19.16 +/- 1.37 0.112% * 3.9103% (0.17 0.02 0.02) = 0.105% Peak unassigned. Peak 571 (1.68, 1.41, 19.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 572 (1.71, 1.15, 20.01 ppm): 2 chemical-shift based assignments, quality = 0.454, support = 0.0153, residual support = 0.0153: HB ILE 48 - QB ALA 33 14.97 +/- 0.97 61.619% * 66.6708% (0.60 0.02 0.02) = 76.256% kept HB3 GLU- 50 - QB ALA 33 16.53 +/- 2.53 38.381% * 33.3292% (0.30 0.02 0.02) = 23.744% Distance limit 5.50 A violated in 20 structures by 9.47 A, eliminated. Peak unassigned. Peak 573 (1.62, 4.25, 61.41 ppm): 11 chemical-shift based assignments, quality = 0.599, support = 0.0139, residual support = 0.0139: HG LEU 23 - HA PRO 59 10.44 +/- 1.74 65.464% * 13.4013% (0.86 0.02 0.02) = 69.403% kept HB2 LEU 67 - HA PRO 59 13.18 +/- 1.54 22.868% * 13.7634% (0.89 0.02 0.02) = 24.899% HB3 ARG+ 22 - HA PRO 59 15.81 +/- 2.59 6.084% * 3.4626% (0.22 0.02 0.02) = 1.667% HB ILE 100 - HA PRO 59 21.03 +/- 3.47 1.493% * 13.7634% (0.89 0.02 0.02) = 1.625% HG12 ILE 101 - HA PRO 59 23.35 +/- 3.41 0.735% * 13.7634% (0.89 0.02 0.02) = 0.801% HG3 LYS+ 78 - HA PRO 59 25.97 +/- 5.07 0.630% * 12.8187% (0.83 0.02 0.02) = 0.639% HD3 LYS+ 32 - HA PRO 59 21.65 +/- 1.90 1.041% * 4.2860% (0.28 0.02 0.02) = 0.353% HB3 MET 97 - HA PRO 59 21.24 +/- 1.42 0.995% * 2.7481% (0.18 0.02 0.02) = 0.216% HG3 LYS+ 110 - HA PRO 59 31.85 +/- 6.13 0.243% * 7.8618% (0.51 0.02 0.02) = 0.151% HG2 LYS+ 110 - HA PRO 59 32.08 +/- 6.12 0.205% * 8.4225% (0.54 0.02 0.02) = 0.137% HB3 LEU 17 - HA PRO 59 27.14 +/- 2.35 0.241% * 5.7088% (0.37 0.02 0.02) = 0.109% Distance limit 5.50 A violated in 20 structures by 4.94 A, eliminated. Peak unassigned. Peak 574 (1.41, 4.32, 61.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 575 (1.32, 1.16, 19.85 ppm): 5 chemical-shift based assignments, quality = 0.0779, support = 0.011, residual support = 0.011: QG2 THR 46 - QB ALA 33 7.94 +/- 0.71 54.452% * 18.3007% (0.14 0.02 0.02) = 55.086% kept T HG LEU 74 - QB ALA 33 10.41 +/- 0.96 12.834% * 25.0177% (0.19 0.02 0.02) = 17.749% QB ALA 103 - QB ALA 33 12.24 +/- 1.88 6.717% * 36.8531% (0.28 0.02 0.02) = 13.683% HB2 LEU 17 - QB ALA 33 9.95 +/- 2.26 25.853% * 9.3750% (0.07 0.02 0.02) = 13.398% HB2 LYS+ 55 - QB ALA 33 22.08 +/- 1.90 0.144% * 10.4535% (0.08 0.02 0.02) = 0.083% Distance limit 5.50 A violated in 20 structures by 2.44 A, eliminated. Peak unassigned. Peak 576 (1.23, 1.23, 19.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 577 (1.15, 1.14, 19.89 ppm): 1 diagonal assignment: QB ALA 33 - QB ALA 33 (0.47) kept Peak 578 (1.03, 1.02, 20.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 579 (0.86, 1.15, 19.88 ppm): 12 chemical-shift based assignments, quality = 0.254, support = 0.0178, residual support = 0.0178: QG1 VAL 40 - QB ALA 33 4.30 +/- 0.60 90.037% * 7.6836% (0.29 0.02 0.02) = 89.204% kept QG2 ILE 100 - QB ALA 33 8.91 +/- 1.59 3.115% * 13.5414% (0.50 0.02 0.02) = 5.440% QG2 VAL 122 - QB ALA 33 12.27 +/- 2.62 1.034% * 11.3359% (0.42 0.02 0.02) = 1.512% QG1 VAL 80 - QB ALA 33 11.05 +/- 3.32 2.680% * 3.0215% (0.11 0.02 0.02) = 1.044% QG2 VAL 47 - QB ALA 33 9.29 +/- 0.85 1.224% * 6.6060% (0.25 0.02 0.02) = 1.043% HG LEU 74 - QB ALA 33 10.41 +/- 0.96 0.627% * 6.2181% (0.23 0.02 0.02) = 0.502% HB ILE 101 - QB ALA 33 12.23 +/- 1.86 0.353% * 10.8672% (0.40 0.02 0.02) = 0.494% QG2 VAL 125 - QB ALA 33 16.33 +/- 3.90 0.417% * 7.1403% (0.26 0.02 0.02) = 0.384% QG1 VAL 122 - QB ALA 33 12.37 +/- 2.16 0.433% * 4.6293% (0.17 0.02 0.02) = 0.259% QD1 LEU 90 - QB ALA 33 16.50 +/- 2.80 0.052% * 13.5715% (0.50 0.02 0.02) = 0.090% HG3 LYS+ 117 - QB ALA 33 20.09 +/- 2.49 0.014% * 8.7795% (0.33 0.02 0.02) = 0.016% HG2 LYS+ 117 - QB ALA 33 20.13 +/- 2.35 0.014% * 6.6060% (0.25 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 581 (0.75, 3.52, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 582 (0.74, 1.15, 20.06 ppm): 6 chemical-shift based assignments, quality = 0.306, support = 0.0148, residual support = 0.0148: QD1 ILE 68 - QB ALA 33 5.14 +/- 0.76 64.864% * 23.0061% (0.41 0.02 0.02) = 73.960% kept QG2 VAL 40 - QB ALA 33 6.02 +/- 0.80 31.642% * 15.4214% (0.28 0.02 0.02) = 24.185% HG12 ILE 100 - QB ALA 33 10.87 +/- 2.19 1.754% * 7.9001% (0.14 0.02 0.02) = 0.687% HG3 LYS+ 66 - QB ALA 33 12.93 +/- 1.40 0.368% * 31.0550% (0.56 0.02 0.02) = 0.567% HG3 LYS+ 44 - QB ALA 33 12.09 +/- 0.55 0.372% * 16.6688% (0.30 0.02 0.02) = 0.307% HG LEU 74 - QB ALA 33 10.41 +/- 0.96 1.000% * 5.9487% (0.11 0.02 0.02) = 0.295% Distance limit 5.50 A violated in 5 structures by 0.15 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 584 (0.70, 0.70, 19.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 585 (8.34, 4.13, 61.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 586 (8.24, 1.35, 19.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 587 (4.26, 1.35, 19.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 588 (4.13, 4.13, 60.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 608 (1.38, 4.28, 61.15 ppm): 8 chemical-shift based assignments, quality = 0.0618, support = 0.0151, residual support = 0.0151: QG2 THR 39 - HA PRO 59 12.97 +/- 2.79 59.685% * 19.6972% (0.08 0.02 0.02) = 75.663% kept HG3 ARG+ 22 - HA PRO 59 16.51 +/- 3.05 21.939% * 8.1700% (0.03 0.02 0.02) = 11.536% HD3 LYS+ 20 - HA PRO 59 19.08 +/- 1.53 5.257% * 9.6732% (0.04 0.02 0.02) = 3.273% HB3 LYS+ 20 - HA PRO 59 20.44 +/- 1.60 3.696% * 13.6509% (0.06 0.02 0.02) = 3.247% HG LEU 74 - HA PRO 59 20.49 +/- 2.23 3.772% * 9.8169% (0.04 0.02 0.02) = 2.383% HG13 ILE 19 - HA PRO 59 19.73 +/- 1.08 3.923% * 7.4586% (0.03 0.02 0.02) = 1.883% HG2 LYS+ 78 - HA PRO 59 26.44 +/- 4.91 1.412% * 19.4795% (0.08 0.02 0.02) = 1.770% QB ALA 91 - HA PRO 59 30.97 +/- 2.31 0.316% * 12.0536% (0.05 0.02 0.02) = 0.245% Distance limit 5.50 A violated in 20 structures by 7.47 A, eliminated. Peak unassigned. Peak 610 (1.40, 4.20, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 614 (1.36, 1.36, 19.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 637 (0.96, 0.96, 19.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 641 (0.83, 4.13, 61.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 652 (0.55, 0.94, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 660 (9.67, 4.27, 60.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 673 (8.47, 1.37, 18.81 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 3.2, residual support = 10.3: HN GLY 92 - QB ALA 91 2.66 +/- 0.58 99.848% * 98.0408% (0.87 3.20 10.27) = 99.999% kept HN LYS+ 113 - QB ALA 91 10.16 +/- 2.37 0.099% * 0.4289% (0.61 0.02 0.02) = 0.000% HN GLU- 18 - QB ALA 91 11.86 +/- 1.32 0.024% * 0.5215% (0.74 0.02 0.02) = 0.000% HN GLU- 107 - QB ALA 91 14.35 +/- 1.98 0.008% * 0.5215% (0.74 0.02 0.02) = 0.000% HN LEU 74 - QB ALA 91 18.32 +/- 2.22 0.003% * 0.1927% (0.27 0.02 0.02) = 0.000% HN GLU- 18 - QB ALA 42 16.68 +/- 0.87 0.003% * 0.0333% (0.05 0.02 0.02) = 0.000% HN LEU 74 - QB ALA 42 14.79 +/- 0.89 0.006% * 0.0123% (0.02 0.02 0.02) = 0.000% HN GLU- 18 - QB ALA 37 19.31 +/- 1.82 0.002% * 0.0342% (0.05 0.02 0.02) = 0.000% HN GLU- 107 - QB ALA 37 23.96 +/- 5.07 0.001% * 0.0342% (0.05 0.02 0.02) = 0.000% HN LYS+ 113 - QB ALA 42 19.71 +/- 1.30 0.001% * 0.0274% (0.04 0.02 0.02) = 0.000% HN LEU 74 - QB ALA 37 17.33 +/- 1.41 0.002% * 0.0126% (0.02 0.02 0.02) = 0.000% HN GLU- 107 - QB ALA 42 23.58 +/- 3.10 0.001% * 0.0333% (0.05 0.02 0.02) = 0.000% HN LYS+ 113 - QB ALA 37 21.51 +/- 1.63 0.001% * 0.0281% (0.04 0.02 0.02) = 0.000% HN GLY 92 - QB ALA 37 25.80 +/- 3.89 0.000% * 0.0401% (0.06 0.02 0.02) = 0.000% HN GLY 92 - QB ALA 42 25.59 +/- 2.28 0.000% * 0.0391% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 674 (8.29, 1.37, 18.89 ppm): 5 chemical-shift based assignments, quality = 0.888, support = 3.05, residual support = 6.96: O HN ALA 91 - QB ALA 91 2.59 +/- 0.32 99.165% * 98.5597% (0.89 3.05 6.96) = 99.997% kept HN ASN 89 - QB ALA 91 6.30 +/- 0.79 0.831% * 0.3969% (0.54 0.02 0.02) = 0.003% HN VAL 99 - QB ALA 91 16.48 +/- 1.25 0.002% * 0.2882% (0.40 0.02 0.02) = 0.000% HN ASN 76 - QB ALA 91 18.06 +/- 2.68 0.002% * 0.1082% (0.15 0.02 0.02) = 0.000% HN ASP- 28 - QB ALA 91 24.74 +/- 2.52 0.000% * 0.6471% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 675 (7.77, 1.43, 18.94 ppm): 5 chemical-shift based assignments, quality = 0.429, support = 3.48, residual support = 13.6: O HN ALA 37 - QB ALA 37 2.67 +/- 0.21 99.984% * 98.3649% (0.43 3.48 13.57) = 100.000% kept HN THR 46 - QB ALA 37 12.04 +/- 0.66 0.015% * 0.2650% (0.20 0.02 0.02) = 0.000% HN VAL 125 - QB ALA 37 25.29 +/- 4.81 0.001% * 0.5396% (0.41 0.02 0.02) = 0.000% HN SER 124 - QB ALA 37 25.74 +/- 3.71 0.000% * 0.5897% (0.45 0.02 0.02) = 0.000% HN VAL 87 - QB ALA 37 24.03 +/- 4.98 0.001% * 0.2408% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 676 (4.42, 4.26, 60.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 677 (4.39, 1.43, 18.95 ppm): 10 chemical-shift based assignments, quality = 0.395, support = 1.93, residual support = 13.6: O T HA ALA 37 - QB ALA 37 2.13 +/- 0.01 98.411% * 92.8308% (0.39 1.93 13.57) = 99.988% kept HA THR 38 - QB ALA 37 4.25 +/- 0.10 1.588% * 0.6961% (0.29 0.02 7.32) = 0.012% HA LYS+ 60 - QB ALA 37 18.73 +/- 3.69 0.000% * 0.8560% (0.35 0.02 0.02) = 0.000% HA THR 95 - QB ALA 37 19.97 +/- 2.20 0.000% * 1.1478% (0.47 0.02 0.02) = 0.000% HA TRP 51 - QB ALA 37 20.11 +/- 1.06 0.000% * 1.2517% (0.51 0.02 0.02) = 0.000% HA SER 88 - QB ALA 37 26.48 +/- 5.43 0.000% * 1.2769% (0.52 0.02 0.02) = 0.000% HA ASN 57 - QB ALA 37 20.53 +/- 1.98 0.000% * 1.0112% (0.42 0.02 0.02) = 0.000% HA2 GLY 26 - QB ALA 37 20.77 +/- 1.08 0.000% * 0.3299% (0.14 0.02 0.02) = 0.000% HA THR 24 - QB ALA 37 24.23 +/- 1.04 0.000% * 0.3679% (0.15 0.02 0.02) = 0.000% HA LYS+ 117 - QB ALA 37 28.00 +/- 3.39 0.000% * 0.2317% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 678 (4.26, 4.25, 60.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 679 (4.24, 1.37, 18.84 ppm): 12 chemical-shift based assignments, quality = 0.466, support = 0.0157, residual support = 0.0157: HA2 GLY 114 - QB ALA 91 7.90 +/- 1.83 79.962% * 8.1403% (0.59 0.02 0.02) = 78.536% kept HA GLU- 18 - QB ALA 91 12.74 +/- 1.77 6.297% * 11.6418% (0.85 0.02 0.02) = 8.845% HA LYS+ 110 - QB ALA 91 12.20 +/- 2.24 7.958% * 6.5327% (0.48 0.02 0.02) = 6.272% HA LYS+ 108 - QB ALA 91 15.56 +/- 2.19 3.785% * 11.6418% (0.85 0.02 0.02) = 5.317% HA GLU- 75 - QB ALA 91 17.52 +/- 1.84 1.525% * 3.7316% (0.27 0.02 0.02) = 0.687% HA ALA 42 - QB ALA 91 26.04 +/- 2.51 0.105% * 7.0611% (0.51 0.02 0.02) = 0.090% HA SER 49 - QB ALA 91 29.08 +/- 2.27 0.047% * 12.0364% (0.88 0.02 0.02) = 0.068% T HA PRO 59 - QB ALA 91 30.97 +/- 2.31 0.037% * 12.0364% (0.88 0.02 0.02) = 0.054% HA LYS+ 44 - QB ALA 91 23.13 +/- 1.72 0.185% * 1.9321% (0.14 0.02 0.02) = 0.043% HB3 SER 49 - QB ALA 91 28.94 +/- 2.30 0.050% * 6.0171% (0.44 0.02 0.02) = 0.036% HA GLU- 54 - QB ALA 91 33.66 +/- 2.25 0.018% * 12.6958% (0.93 0.02 0.02) = 0.028% HA GLU- 56 - QB ALA 91 31.11 +/- 2.41 0.030% * 6.5327% (0.48 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 18 structures by 2.49 A, eliminated. Peak unassigned. Peak 680 (4.08, 4.26, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 689 (1.46, 4.38, 60.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 690 (1.37, 4.34, 60.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 691 (1.42, 1.42, 19.01 ppm): 1 diagonal assignment: QB ALA 37 - QB ALA 37 (0.47) kept Peak 698 (8.60, 1.56, 18.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 699 (8.00, 1.56, 18.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 700 (7.74, 1.56, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 701 (4.23, 1.56, 18.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 702 (4.03, 1.56, 18.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 705 (1.56, 1.56, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 707 (1.37, 4.22, 18.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 708 (1.16, 1.56, 18.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 710 (1.07, 1.56, 18.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 712 (0.93, 1.56, 18.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 715 (0.39, 3.87, 59.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 716 (8.37, 1.31, 18.21 ppm): 4 chemical-shift based assignments, quality = 0.523, support = 2.93, residual support = 8.66: O HN ALA 103 - QB ALA 103 2.68 +/- 0.32 99.787% * 97.3748% (0.52 2.93 8.66) = 99.998% kept HN LYS+ 108 - QB ALA 103 8.87 +/- 1.53 0.146% * 0.9514% (0.75 0.02 0.02) = 0.001% HN GLU- 109 - QB ALA 103 9.91 +/- 1.38 0.056% * 0.5770% (0.45 0.02 0.02) = 0.000% HN GLY 71 - QB ALA 103 13.39 +/- 1.43 0.010% * 1.0968% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 717 (8.23, 3.87, 59.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 718 (8.26, 3.69, 59.69 ppm): 8 chemical-shift based assignments, quality = 0.243, support = 2.55, residual support = 7.22: O HN LYS+ 81 - HA LYS+ 81 2.76 +/- 0.03 99.962% * 94.1125% (0.24 2.55 7.22) = 100.000% kept HN ASP- 115 - HA LYS+ 81 13.20 +/- 1.20 0.010% * 1.6341% (0.54 0.02 0.02) = 0.000% HN ASN 89 - HA LYS+ 81 13.48 +/- 2.52 0.019% * 0.7392% (0.24 0.02 0.02) = 0.000% HN THR 106 - HA LYS+ 81 17.34 +/- 2.68 0.003% * 1.5911% (0.52 0.02 0.02) = 0.000% HN LEU 67 - HA LYS+ 81 16.24 +/- 2.28 0.004% * 0.7392% (0.24 0.02 0.02) = 0.000% HN ASP- 28 - HA LYS+ 81 22.95 +/- 5.57 0.002% * 0.2544% (0.08 0.02 0.02) = 0.000% HN GLY 58 - HA LYS+ 81 26.79 +/- 4.62 0.000% * 0.5624% (0.18 0.02 0.02) = 0.000% HN SER 49 - HA LYS+ 81 24.81 +/- 3.27 0.000% * 0.3671% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 719 (4.53, 1.30, 18.21 ppm): 6 chemical-shift based assignments, quality = 0.817, support = 2.81, residual support = 8.66: O HA ALA 103 - QB ALA 103 2.12 +/- 0.01 99.816% * 98.0920% (0.82 2.81 8.66) = 99.999% kept HA THR 79 - QB ALA 103 11.21 +/- 3.31 0.133% * 0.4097% (0.48 0.02 0.02) = 0.001% HA LYS+ 78 - QB ALA 103 10.43 +/- 2.97 0.038% * 0.6984% (0.82 0.02 0.02) = 0.000% HA LEU 17 - QB ALA 103 11.72 +/- 2.28 0.013% * 0.4389% (0.51 0.02 0.02) = 0.000% HB THR 46 - QB ALA 103 21.35 +/- 1.66 0.000% * 0.1805% (0.21 0.02 0.02) = 0.000% HA LYS+ 55 - QB ALA 103 28.51 +/- 2.60 0.000% * 0.1805% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 720 (4.50, 4.38, 18.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 721 (4.25, 4.36, 18.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 722 (3.87, 3.87, 59.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 723 (3.76, 1.30, 18.20 ppm): 5 chemical-shift based assignments, quality = 0.641, support = 3.39, residual support = 15.1: T HD3 PRO 104 - QB ALA 103 3.03 +/- 0.95 99.989% * 98.0924% (0.64 3.39 15.14) = 100.000% kept HA LEU 43 - QB ALA 103 18.91 +/- 1.59 0.004% * 0.3398% (0.38 0.02 0.02) = 0.000% HA ILE 48 - QB ALA 103 22.39 +/- 2.02 0.002% * 0.6677% (0.74 0.02 0.02) = 0.000% HB3 SER 27 - QB ALA 103 24.17 +/- 2.39 0.001% * 0.7430% (0.82 0.02 0.02) = 0.000% HA LYS+ 44 - QB ALA 103 18.09 +/- 1.68 0.005% * 0.1571% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 724 (3.70, 3.69, 59.64 ppm): 1 diagonal assignment: HA LYS+ 81 - HA LYS+ 81 (0.18) kept Peak 725 (3.61, 1.31, 18.21 ppm): 3 chemical-shift based assignments, quality = 0.217, support = 3.09, residual support = 15.1: T HD2 PRO 104 - QB ALA 103 2.95 +/- 0.75 99.272% * 96.3802% (0.22 3.09 15.14) = 99.988% kept HD2 PRO 112 - QB ALA 103 7.41 +/- 0.87 0.727% * 1.5182% (0.53 0.02 0.02) = 0.012% HA ILE 48 - QB ALA 103 22.39 +/- 2.02 0.001% * 2.1016% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 726 (2.05, 3.87, 59.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 727 (1.78, 1.29, 59.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 728 (1.67, 3.69, 59.64 ppm): 5 chemical-shift based assignments, quality = 0.207, support = 3.19, residual support = 6.17: HG3 ARG+ 84 - HA LYS+ 81 2.81 +/- 0.62 99.857% * 97.2914% (0.21 3.19 6.17) = 100.000% kept HB3 ARG+ 22 - HA LYS+ 81 16.27 +/- 6.58 0.123% * 0.2887% (0.10 0.02 0.02) = 0.000% HB3 MET 97 - HA LYS+ 81 13.72 +/- 1.75 0.019% * 0.3574% (0.12 0.02 0.02) = 0.000% HB3 MET 126 - HA LYS+ 81 24.89 +/- 5.97 0.001% * 1.0953% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 55 - HA LYS+ 81 32.57 +/- 5.31 0.000% * 0.9672% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 731 (1.60, 1.33, 59.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 733 (1.32, 3.69, 59.61 ppm): 5 chemical-shift based assignments, quality = 0.2, support = 0.0121, residual support = 0.0121: QB ALA 103 - HA LYS+ 81 11.74 +/- 3.17 31.857% * 36.4821% (0.33 0.02 0.02) = 60.665% kept HB2 LEU 17 - HA LYS+ 81 9.85 +/- 1.46 55.039% * 8.1947% (0.07 0.02 0.02) = 23.543% HG LEU 74 - HA LYS+ 81 13.54 +/- 1.12 9.541% * 24.5972% (0.22 0.02 0.02) = 12.250% QG2 THR 46 - HA LYS+ 81 18.36 +/- 2.26 3.423% * 19.3654% (0.17 0.02 0.02) = 3.460% HB2 LYS+ 55 - HA LYS+ 81 31.99 +/- 5.11 0.140% * 11.3606% (0.10 0.02 0.02) = 0.083% Distance limit 5.50 A violated in 20 structures by 6.24 A, eliminated. Peak unassigned. Peak 734 (1.31, 1.31, 18.21 ppm): 1 diagonal assignment: QB ALA 103 - QB ALA 103 (0.86) kept Peak 746 (8.91, 0.71, 17.81 ppm): 3 chemical-shift based assignments, quality = 0.415, support = 4.39, residual support = 25.3: HN GLN 102 - QG2 ILE 101 3.65 +/- 0.58 99.502% * 99.8505% (0.41 4.39 25.34) = 100.000% kept HN PHE 21 - QG2 ILE 101 12.27 +/- 2.46 0.485% * 0.0843% (0.08 0.02 0.02) = 0.000% HN ASP- 36 - QG2 ILE 101 17.27 +/- 1.58 0.013% * 0.0652% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 747 (8.83, 0.68, 17.95 ppm): 3 chemical-shift based assignments, quality = 0.145, support = 0.0147, residual support = 0.0147: HN LYS+ 32 - QG2 ILE 101 13.92 +/- 1.83 74.252% * 33.2733% (0.20 0.02 0.02) = 73.625% kept HN LYS+ 60 - QG2 ILE 101 19.11 +/- 3.04 16.429% * 37.0186% (0.22 0.02 0.02) = 18.124% HN ASN 57 - QG2 ILE 101 20.23 +/- 2.63 9.320% * 29.7081% (0.18 0.02 0.02) = 8.251% Distance limit 5.50 A violated in 20 structures by 8.42 A, eliminated. Peak unassigned. Peak 748 (8.75, 0.86, 17.86 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 3.03, residual support = 8.45: HN ILE 101 - QG2 ILE 100 4.05 +/- 0.33 97.057% * 98.1306% (0.67 3.03 8.45) = 99.978% kept HN VAL 62 - QG2 ILE 100 12.69 +/- 3.30 2.769% * 0.7071% (0.73 0.02 0.02) = 0.021% HN PHE 34 - QG2 ILE 100 13.17 +/- 1.85 0.160% * 0.5476% (0.57 0.02 0.02) = 0.001% HN GLU- 56 - QG2 ILE 100 19.77 +/- 2.97 0.015% * 0.6147% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 749 (8.39, 0.68, 17.95 ppm): 2 chemical-shift based assignments, quality = 0.0924, support = 0.0187, residual support = 0.0187: HN GLY 71 - QG2 ILE 101 9.00 +/- 1.22 87.115% * 68.6159% (0.10 0.02 0.02) = 93.663% kept HN LYS+ 108 - QG2 ILE 101 13.13 +/- 1.70 12.885% * 31.3841% (0.05 0.02 0.02) = 6.337% Distance limit 5.50 A violated in 19 structures by 3.50 A, eliminated. Peak unassigned. Peak 750 (8.09, 4.37, 59.12 ppm): 5 chemical-shift based assignments, quality = 0.0937, support = 4.07, residual support = 18.1: O HN SER 88 - HA SER 88 2.53 +/- 0.29 99.962% * 96.0360% (0.09 4.07 18.14) = 99.999% kept HN VAL 122 - HA SER 88 16.96 +/- 3.48 0.026% * 1.4756% (0.29 0.02 0.02) = 0.000% HN CYS 121 - HA SER 88 15.85 +/- 2.76 0.012% * 1.1103% (0.22 0.02 0.02) = 0.000% HN LYS+ 110 - HA SER 88 20.78 +/- 2.78 0.001% * 1.1103% (0.22 0.02 0.02) = 0.000% HN GLY 26 - HA SER 88 31.17 +/- 3.81 0.000% * 0.2678% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 751 (7.97, 0.67, 17.97 ppm): 2 chemical-shift based assignments, quality = 0.11, support = 0.0188, residual support = 0.0188: HN LYS+ 72 - QG2 ILE 101 8.11 +/- 1.16 94.337% * 48.3894% (0.12 0.02 0.02) = 93.983% kept HN LEU 43 - QG2 ILE 101 13.62 +/- 1.19 5.663% * 51.6106% (0.12 0.02 0.02) = 6.017% Distance limit 5.50 A violated in 20 structures by 2.61 A, eliminated. Peak unassigned. Peak 752 (6.96, 4.28, 59.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 753 (4.98, 0.68, 17.96 ppm): 2 chemical-shift based assignments, quality = 0.132, support = 0.0197, residual support = 0.0197: HA ILE 68 - QG2 ILE 101 8.22 +/- 1.40 96.621% * 73.1495% (0.13 0.02 0.02) = 98.733% kept HA PHE 34 - QG2 ILE 101 15.52 +/- 1.91 3.379% * 26.8505% (0.05 0.02 0.02) = 1.267% Distance limit 5.50 A violated in 20 structures by 2.72 A, eliminated. Peak unassigned. Peak 754 (4.95, 0.71, 17.82 ppm): 1 chemical-shift based assignment, quality = 0.0827, support = 0.02, residual support = 0.463: HA HIS+ 98 - QG2 ILE 101 7.24 +/- 1.96 100.000% *100.0000% (0.08 0.02 0.46) = 100.000% kept Distance limit 5.50 A violated in 16 structures by 1.83 A, eliminated. Peak unassigned. Peak 756 (4.54, 4.39, 59.28 ppm): 5 chemical-shift based assignments, quality = 0.674, support = 0.0152, residual support = 0.0152: HA LEU 17 - HA SER 88 13.45 +/- 1.50 72.131% * 27.6696% (0.88 0.02 0.02) = 76.194% kept HA ALA 103 - HA SER 88 19.69 +/- 3.73 13.329% * 23.3179% (0.75 0.02 0.02) = 11.866% HA THR 79 - HA SER 88 19.22 +/- 2.06 8.897% * 27.3638% (0.87 0.02 0.02) = 9.294% HA LYS+ 78 - HA SER 88 21.98 +/- 2.18 3.887% * 14.6876% (0.47 0.02 0.02) = 2.180% HA LYS+ 72 - HA SER 88 27.07 +/- 4.11 1.755% * 6.9611% (0.22 0.02 0.02) = 0.466% Distance limit 5.50 A violated in 20 structures by 7.95 A, eliminated. Peak unassigned. Peak 757 (4.47, 0.86, 17.88 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 2.29, residual support = 13.3: O HA ILE 100 - QG2 ILE 100 2.89 +/- 0.33 73.791% * 94.9175% (0.64 2.29 13.31) = 99.803% kept HA ILE 101 - QG2 ILE 100 4.46 +/- 0.71 8.648% * 0.7876% (0.61 0.02 8.45) = 0.097% HA VAL 99 - QG2 ILE 100 4.25 +/- 0.76 13.665% * 0.4071% (0.31 0.02 5.21) = 0.079% HA SER 77 - QG2 ILE 100 8.83 +/- 2.22 3.550% * 0.3348% (0.26 0.02 0.02) = 0.017% HA ASN 76 - QG2 ILE 100 7.98 +/- 1.68 0.294% * 0.6579% (0.51 0.02 0.02) = 0.003% HA LYS+ 32 - QG2 ILE 100 11.25 +/- 1.62 0.038% * 0.9727% (0.75 0.02 0.02) = 0.001% HA PRO 86 - QG2 ILE 100 15.67 +/- 2.52 0.007% * 0.9060% (0.70 0.02 0.02) = 0.000% HA CYS 123 - QG2 ILE 100 15.82 +/- 2.68 0.006% * 0.4459% (0.34 0.02 0.02) = 0.000% HA GLU- 50 - QG2 ILE 100 19.31 +/- 2.66 0.002% * 0.5706% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 758 (4.38, 4.37, 59.27 ppm): 1 diagonal assignment: HA SER 88 - HA SER 88 (0.41) kept Peak 759 (4.24, 0.71, 17.84 ppm): 13 chemical-shift based assignments, quality = 0.194, support = 3.72, residual support = 29.1: HA GLU- 75 - QG2 ILE 101 3.75 +/- 1.22 94.997% * 90.7774% (0.19 3.72 29.11) = 99.965% kept T HA GLU- 18 - QG2 ILE 101 11.22 +/- 2.94 1.393% * 0.9933% (0.39 0.02 0.02) = 0.016% T HA LYS+ 110 - QG2 ILE 101 12.00 +/- 2.35 1.339% * 0.4878% (0.19 0.02 0.02) = 0.008% HA2 GLY 114 - QG2 ILE 101 12.97 +/- 2.88 0.360% * 0.9438% (0.37 0.02 0.02) = 0.004% HA ARG+ 84 - QG2 ILE 101 9.70 +/- 2.59 1.306% * 0.2006% (0.08 0.02 0.02) = 0.003% HA LYS+ 108 - QG2 ILE 101 14.26 +/- 1.90 0.149% * 1.2296% (0.49 0.02 0.02) = 0.002% T HA PRO 59 - QG2 ILE 101 19.18 +/- 2.87 0.053% * 1.2544% (0.50 0.02 0.02) = 0.001% T HA LYS+ 44 - QG2 ILE 101 13.02 +/- 1.69 0.274% * 0.1787% (0.07 0.02 0.02) = 0.001% HA ALA 42 - QG2 ILE 101 15.68 +/- 1.28 0.062% * 0.5344% (0.21 0.02 0.02) = 0.000% T HA SER 49 - QG2 ILE 101 19.82 +/- 1.88 0.019% * 1.0408% (0.41 0.02 0.02) = 0.000% HA GLU- 56 - QG2 ILE 101 20.51 +/- 2.69 0.022% * 0.7884% (0.31 0.02 0.02) = 0.000% HB3 SER 49 - QG2 ILE 101 20.02 +/- 1.94 0.018% * 0.4434% (0.18 0.02 0.02) = 0.000% HA GLU- 54 - QG2 ILE 101 23.99 +/- 2.60 0.007% * 1.1275% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 760 (4.15, 0.67, 17.97 ppm): 5 chemical-shift based assignments, quality = 0.0483, support = 0.018, residual support = 1.55: T HA VAL 73 - QG2 ILE 101 5.70 +/- 0.82 94.537% * 10.8578% (0.05 0.02 1.73) = 89.765% kept HA2 GLY 71 - QG2 ILE 101 10.46 +/- 1.47 3.300% * 23.6859% (0.12 0.02 0.02) = 6.836% T HA LYS+ 44 - QG2 ILE 101 13.02 +/- 1.69 1.531% * 16.7833% (0.08 0.02 0.02) = 2.248% HD2 PRO 59 - QG2 ILE 101 18.19 +/- 2.95 0.448% * 16.0545% (0.08 0.02 0.02) = 0.629% HB2 SER 88 - QG2 ILE 101 17.96 +/- 3.24 0.183% * 32.6185% (0.16 0.02 0.02) = 0.523% Distance limit 5.50 A violated in 13 structures by 0.46 A, eliminated. Peak unassigned. Peak 761 (4.13, 4.34, 17.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 762 (4.05, 3.84, 17.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 763 (3.99, 3.81, 59.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 764 (3.94, 3.79, 59.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 765 (3.82, 3.82, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 766 (3.71, 3.82, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 767 (3.59, 3.81, 59.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 768 (3.53, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 769 (3.46, 0.67, 17.98 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA VAL 80 - QG2 ILE 101 8.63 +/- 2.59 24.840% * 24.1079% (0.18 0.02 0.02) = 47.851% T HA1 GLY 71 - QG2 ILE 101 9.79 +/- 1.66 11.909% * 25.4286% (0.19 0.02 0.02) = 24.197% HB2 SER 69 - QG2 ILE 101 7.21 +/- 1.56 50.216% * 3.6380% (0.03 0.02 0.02) = 14.598% HD3 PRO 31 - QG2 ILE 101 11.72 +/- 1.96 4.261% * 24.8145% (0.18 0.02 0.02) = 8.449% T HA VAL 62 - QG2 ILE 101 14.46 +/- 2.96 3.456% * 11.0512% (0.08 0.02 0.02) = 3.052% HB THR 79 - QG2 ILE 101 10.73 +/- 2.63 4.892% * 4.1476% (0.03 0.02 0.02) = 1.621% T HA ILE 48 - QG2 ILE 101 17.55 +/- 2.19 0.426% * 6.8122% (0.05 0.02 0.02) = 0.232% Peak unassigned. Peak 770 (2.71, 4.29, 17.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 772 (2.24, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 780 (1.68, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 781 (1.66, 0.86, 17.87 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 MET 97 - QG2 ILE 100 8.94 +/- 1.59 50.004% * 23.2051% (0.75 0.02 0.02) = 49.951% HB3 ARG+ 22 - QG2 ILE 100 11.43 +/- 3.72 26.484% * 21.4210% (0.69 0.02 0.02) = 24.422% HG3 ARG+ 84 - QG2 ILE 100 11.72 +/- 2.84 19.839% * 26.5149% (0.86 0.02 0.02) = 22.645% HB3 MET 126 - QG2 ILE 100 19.78 +/- 4.32 3.000% * 21.4210% (0.69 0.02 0.02) = 2.766% HD3 LYS+ 55 - QG2 ILE 100 22.39 +/- 3.38 0.672% * 7.4379% (0.24 0.02 0.02) = 0.215% Peak unassigned. Peak 782 (1.63, 0.71, 17.86 ppm): 12 chemical-shift based assignments, quality = 0.553, support = 3.28, residual support = 34.2: O HG12 ILE 101 - QG2 ILE 101 2.78 +/- 0.36 94.467% * 96.4775% (0.55 3.28 34.19) = 99.972% kept HB ILE 100 - QG2 ILE 101 5.62 +/- 0.82 3.283% * 0.5885% (0.55 0.02 8.45) = 0.021% HG3 LYS+ 78 - QG2 ILE 101 9.16 +/- 2.34 0.555% * 0.4273% (0.40 0.02 0.02) = 0.003% HB3 MET 97 - QG2 ILE 101 9.36 +/- 2.33 0.360% * 0.2557% (0.24 0.02 0.02) = 0.001% HB3 ARG+ 22 - QG2 ILE 101 12.15 +/- 3.06 0.288% * 0.3028% (0.28 0.02 0.02) = 0.001% HG3 ARG+ 84 - QG2 ILE 101 9.99 +/- 2.66 0.422% * 0.1385% (0.13 0.02 0.02) = 0.001% HB3 LEU 17 - QG2 ILE 101 10.57 +/- 2.89 0.427% * 0.1231% (0.12 0.02 0.02) = 0.001% HB2 LEU 67 - QG2 ILE 101 10.68 +/- 1.26 0.048% * 0.5885% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 110 - QG2 ILE 101 11.19 +/- 2.23 0.076% * 0.1920% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 101 11.43 +/- 2.32 0.048% * 0.2122% (0.20 0.02 0.02) = 0.000% HG LEU 23 - QG2 ILE 101 14.68 +/- 2.77 0.016% * 0.6097% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 32 - QG2 ILE 101 14.12 +/- 2.09 0.010% * 0.0842% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 786 (1.40, 0.86, 17.83 ppm): 11 chemical-shift based assignments, quality = 0.403, support = 3.72, residual support = 23.1: T HG LEU 74 - QG2 ILE 100 3.78 +/- 0.99 93.371% * 93.3713% (0.40 3.72 23.14) = 99.973% kept HG2 LYS+ 78 - QG2 ILE 100 10.74 +/- 2.72 4.552% * 0.1615% (0.13 0.02 0.02) = 0.008% QG2 THR 38 - QG2 ILE 100 11.69 +/- 1.71 0.442% * 1.1014% (0.89 0.02 0.02) = 0.006% HD3 LYS+ 44 - QG2 ILE 100 11.25 +/- 2.45 0.716% * 0.6278% (0.50 0.02 0.02) = 0.005% QB ALA 42 - QG2 ILE 100 12.22 +/- 1.56 0.166% * 1.1515% (0.93 0.02 0.02) = 0.002% HD3 LYS+ 20 - QG2 ILE 100 13.78 +/- 2.72 0.174% * 0.9966% (0.80 0.02 0.02) = 0.002% QB ALA 37 - QG2 ILE 100 14.76 +/- 2.14 0.104% * 1.1014% (0.89 0.02 0.02) = 0.001% QG2 THR 39 - QG2 ILE 100 12.03 +/- 1.82 0.251% * 0.2975% (0.24 0.02 0.02) = 0.001% HD3 LYS+ 113 - QG2 ILE 100 14.24 +/- 2.88 0.147% * 0.2975% (0.24 0.02 0.02) = 0.001% HG3 LYS+ 108 - QG2 ILE 100 16.41 +/- 2.88 0.066% * 0.6278% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 55 - QG2 ILE 100 21.64 +/- 3.21 0.011% * 0.2656% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 789 (1.29, 0.72, 17.82 ppm): 6 chemical-shift based assignments, quality = 0.318, support = 6.81, residual support = 27.8: T HG LEU 74 - QG2 ILE 101 3.77 +/- 0.95 61.811% * 98.6515% (0.32 6.82 27.84) = 99.836% kept HB3 LEU 74 - QG2 ILE 101 4.61 +/- 1.30 24.568% * 0.3171% (0.35 0.02 27.84) = 0.128% QB ALA 103 - QG2 ILE 101 5.42 +/- 0.78 13.522% * 0.1628% (0.18 0.02 0.02) = 0.036% QG2 THR 46 - QG2 ILE 101 13.37 +/- 1.26 0.039% * 0.3746% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 32 - QG2 ILE 101 13.06 +/- 2.29 0.057% * 0.0988% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 55 - QG2 ILE 101 23.96 +/- 2.39 0.002% * 0.3952% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 792 (1.09, 1.68, 17.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 795 (0.69, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 796 (0.69, 0.68, 17.94 ppm): 1 diagonal assignment: QG2 ILE 101 - QG2 ILE 101 (0.08) kept Peak 799 (0.47, 1.68, 17.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 804 (0.00, 1.68, 17.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 806 (8.30, 4.37, 58.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 809 (4.09, 3.98, 58.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 812 (3.88, 4.38, 59.10 ppm): 10 chemical-shift based assignments, quality = 0.169, support = 2.21, residual support = 18.1: O T HB3 SER 88 - HA SER 88 2.71 +/- 0.32 93.171% * 91.2280% (0.17 2.21 18.14) = 99.914% kept HA VAL 87 - HA SER 88 4.60 +/- 0.32 5.082% * 1.0011% (0.20 0.02 26.90) = 0.060% T HB2 SER 85 - HA SER 88 9.72 +/- 2.09 0.940% * 1.3786% (0.28 0.02 0.02) = 0.015% HD2 PRO 86 - HA SER 88 8.38 +/- 1.43 0.494% * 1.3453% (0.27 0.02 0.02) = 0.008% HD2 PRO 116 - HA SER 88 9.57 +/- 2.24 0.167% * 1.4065% (0.29 0.02 0.02) = 0.003% HD3 PRO 86 - HA SER 88 9.27 +/- 1.29 0.137% * 0.2884% (0.06 0.02 0.02) = 0.000% T HA VAL 125 - HA SER 88 24.18 +/- 4.82 0.009% * 1.4445% (0.30 0.02 0.02) = 0.000% T HB3 SER 77 - HA SER 88 23.90 +/- 2.92 0.000% * 0.3212% (0.07 0.02 0.02) = 0.000% HA LYS+ 44 - HA SER 88 28.10 +/- 2.08 0.000% * 1.0237% (0.21 0.02 0.02) = 0.000% HA ILE 48 - HA SER 88 31.52 +/- 2.48 0.000% * 0.5627% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 818 (1.37, 4.38, 59.17 ppm): 9 chemical-shift based assignments, quality = 0.376, support = 0.0192, residual support = 0.0192: QB ALA 91 - HA SER 88 7.81 +/- 1.22 90.500% * 15.0994% (0.39 0.02 0.02) = 96.181% kept HB2 LEU 17 - HA SER 88 12.84 +/- 1.45 6.953% * 3.3319% (0.09 0.02 0.02) = 1.631% HB3 LYS+ 20 - HA SER 88 19.72 +/- 2.63 0.754% * 15.9266% (0.41 0.02 0.02) = 0.846% HG2 LYS+ 78 - HA SER 88 20.92 +/- 2.80 0.425% * 15.9266% (0.41 0.02 0.02) = 0.476% HG13 ILE 19 - HA SER 88 20.59 +/- 1.70 0.359% * 11.5651% (0.30 0.02 0.02) = 0.292% HG3 ARG+ 22 - HA SER 88 24.91 +/- 4.59 0.318% * 12.2258% (0.32 0.02 0.02) = 0.273% HD3 LYS+ 20 - HA SER 88 22.03 +/- 3.25 0.437% * 3.7484% (0.10 0.02 0.02) = 0.115% HG LEU 74 - HA SER 88 23.68 +/- 2.21 0.162% * 8.6946% (0.23 0.02 0.02) = 0.099% QG2 THR 39 - HA SER 88 26.55 +/- 3.75 0.092% * 13.4816% (0.35 0.02 0.02) = 0.087% Distance limit 5.50 A violated in 19 structures by 2.34 A, eliminated. Peak unassigned. Peak 824 (0.89, 4.38, 59.13 ppm): 14 chemical-shift based assignments, quality = 0.256, support = 3.47, residual support = 26.9: QG2 VAL 87 - HA SER 88 4.43 +/- 0.60 78.299% * 92.2147% (0.26 3.48 26.90) = 99.918% kept QD1 LEU 90 - HA SER 88 6.39 +/- 1.39 19.564% * 0.2181% (0.11 0.02 0.02) = 0.059% QG1 VAL 122 - HA SER 88 15.25 +/- 3.50 0.974% * 0.8572% (0.41 0.02 0.02) = 0.012% QG1 VAL 80 - HA SER 88 13.45 +/- 2.39 0.568% * 0.8726% (0.42 0.02 0.02) = 0.007% QG2 VAL 122 - HA SER 88 14.74 +/- 3.42 0.460% * 0.4951% (0.24 0.02 0.02) = 0.003% QG2 VAL 105 - HA SER 88 16.30 +/- 2.57 0.060% * 0.6683% (0.32 0.02 0.02) = 0.001% QG2 VAL 125 - HA SER 88 20.31 +/- 4.24 0.034% * 0.7586% (0.37 0.02 0.02) = 0.000% QG1 VAL 40 - HA SER 88 22.30 +/- 3.56 0.008% * 0.7305% (0.35 0.02 0.02) = 0.000% QG2 VAL 47 - HA SER 88 23.53 +/- 1.95 0.004% * 0.7843% (0.38 0.02 0.02) = 0.000% QG2 ILE 100 - HA SER 88 20.38 +/- 2.69 0.012% * 0.2432% (0.12 0.02 0.02) = 0.000% QG1 VAL 47 - HA SER 88 22.98 +/- 1.77 0.004% * 0.6350% (0.31 0.02 0.02) = 0.000% QD1 LEU 67 - HA SER 88 23.65 +/- 2.06 0.004% * 0.5657% (0.27 0.02 0.02) = 0.000% HG LEU 74 - HA SER 88 23.68 +/- 2.21 0.004% * 0.4615% (0.22 0.02 0.02) = 0.000% HG13 ILE 68 - HA SER 88 23.24 +/- 2.04 0.004% * 0.4951% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 827 (9.04, 0.95, 17.31 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 2.89, residual support = 9.11: HN GLY 30 - QG2 ILE 29 2.78 +/- 0.58 94.602% * 98.2499% (0.83 2.89 9.11) = 99.971% kept HN GLY 30 - HG12 ILE 29 4.92 +/- 0.40 5.382% * 0.4915% (0.60 0.02 9.11) = 0.028% HN THR 79 - QG2 ILE 29 17.05 +/- 3.97 0.010% * 0.7309% (0.90 0.02 0.02) = 0.000% HN THR 79 - HG12 ILE 29 20.79 +/- 4.96 0.006% * 0.5277% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 828 (7.85, 4.09, 58.60 ppm): 6 chemical-shift based assignments, quality = 0.119, support = 3.42, residual support = 17.2: O HN LYS+ 63 - HA LYS+ 63 2.38 +/- 0.17 99.997% * 97.9354% (0.12 3.42 17.20) = 100.000% kept HN LYS+ 63 - HA ARG+ 53 16.91 +/- 3.12 0.003% * 0.4330% (0.09 0.02 0.02) = 0.000% HN THR 38 - HA LYS+ 63 20.00 +/- 2.07 0.000% * 0.5278% (0.11 0.02 0.02) = 0.000% HN THR 38 - HA ARG+ 53 26.49 +/- 1.72 0.000% * 0.3988% (0.08 0.02 0.02) = 0.000% HD22 ASN 89 - HA LYS+ 63 37.36 +/- 4.29 0.000% * 0.4016% (0.08 0.02 0.02) = 0.000% HD22 ASN 89 - HA ARG+ 53 42.26 +/- 5.66 0.000% * 0.3034% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 829 (6.89, 0.94, 17.30 ppm): 4 chemical-shift based assignments, quality = 0.827, support = 2.17, residual support = 40.8: QD PHE 21 - QG2 ILE 29 3.22 +/- 1.11 72.814% * 98.0806% (0.83 2.18 40.90) = 99.738% kept QD PHE 21 - HG12 ILE 29 5.00 +/- 1.16 27.184% * 0.6889% (0.63 0.02 40.90) = 0.262% HD21 ASN 119 - QG2 ILE 29 24.47 +/- 3.06 0.001% * 0.6970% (0.64 0.02 0.02) = 0.000% HD21 ASN 119 - HG12 ILE 29 29.73 +/- 3.75 0.001% * 0.5335% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 849 (4.31, 0.94, 17.30 ppm): 14 chemical-shift based assignments, quality = 0.983, support = 3.27, residual support = 61.0: O T HA ILE 29 - QG2 ILE 29 2.21 +/- 0.16 84.473% * 96.7441% (0.98 3.28 61.10) = 99.917% kept O T HA ILE 29 - HG12 ILE 29 3.37 +/- 0.60 15.480% * 0.4401% (0.73 0.02 61.10) = 0.083% T HB THR 61 - QG2 ILE 29 10.33 +/- 2.33 0.029% * 0.1043% (0.17 0.02 0.02) = 0.000% T HB THR 61 - HG12 ILE 29 12.89 +/- 3.29 0.015% * 0.0778% (0.13 0.02 0.02) = 0.000% HA PRO 112 - QG2 ILE 29 16.11 +/- 1.70 0.001% * 0.5635% (0.94 0.02 0.02) = 0.000% HA PRO 104 - QG2 ILE 29 17.49 +/- 2.06 0.000% * 0.4770% (0.79 0.02 0.02) = 0.000% HA PRO 112 - HG12 ILE 29 19.49 +/- 3.14 0.000% * 0.4201% (0.70 0.02 0.02) = 0.000% HA PRO 104 - HG12 ILE 29 21.37 +/- 3.64 0.000% * 0.3556% (0.59 0.02 0.02) = 0.000% T HA VAL 94 - QG2 ILE 29 17.28 +/- 1.35 0.000% * 0.1326% (0.22 0.02 0.02) = 0.000% T HA THR 106 - QG2 ILE 29 20.43 +/- 2.59 0.000% * 0.1326% (0.22 0.02 0.02) = 0.000% HA LEU 90 - QG2 ILE 29 23.32 +/- 2.18 0.000% * 0.2032% (0.34 0.02 0.02) = 0.000% T HA VAL 94 - HG12 ILE 29 21.13 +/- 1.15 0.000% * 0.0989% (0.16 0.02 0.02) = 0.000% T HA THR 106 - HG12 ILE 29 24.86 +/- 3.82 0.000% * 0.0989% (0.16 0.02 0.02) = 0.000% HA LEU 90 - HG12 ILE 29 28.10 +/- 2.48 0.000% * 0.1515% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 851 (4.10, 1.48, 17.39 ppm): 8 chemical-shift based assignments, quality = 0.754, support = 2.3, residual support = 13.2: O T HA ALA 70 - QB ALA 70 2.13 +/- 0.01 99.973% * 96.3391% (0.75 2.30 13.18) = 100.000% kept HA LYS+ 44 - QB ALA 70 9.92 +/- 1.66 0.016% * 0.6180% (0.56 0.02 0.02) = 0.000% HA THR 46 - QB ALA 70 12.62 +/- 2.16 0.004% * 0.7813% (0.70 0.02 0.02) = 0.000% HA VAL 105 - QB ALA 70 14.23 +/- 2.44 0.003% * 0.9271% (0.83 0.02 0.02) = 0.000% HB THR 106 - QB ALA 70 16.44 +/- 2.55 0.001% * 0.5674% (0.51 0.02 0.02) = 0.000% T HA LYS+ 63 - QB ALA 70 14.77 +/- 3.05 0.002% * 0.1851% (0.17 0.02 0.02) = 0.000% HD2 PRO 59 - QB ALA 70 17.02 +/- 2.63 0.001% * 0.1266% (0.11 0.02 0.02) = 0.000% HA ARG+ 53 - QB ALA 70 22.85 +/- 1.98 0.000% * 0.4553% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 865 (2.39, 0.94, 17.31 ppm): 6 chemical-shift based assignments, quality = 0.55, support = 1.86, residual support = 17.4: HB3 ASP- 28 - QG2 ILE 29 5.44 +/- 0.52 49.038% * 51.9437% (0.98 3.32 31.05) = 56.151% kept HB3 ASP- 28 - HG12 ILE 29 5.72 +/- 0.73 42.145% * 47.1543% (0.71 4.15 31.05) = 43.809% HA1 GLY 58 - QG2 ILE 29 7.69 +/- 0.65 6.399% * 0.2176% (0.68 0.02 0.02) = 0.031% HA1 GLY 58 - HG12 ILE 29 9.58 +/- 1.12 2.156% * 0.1580% (0.49 0.02 0.02) = 0.008% HB2 LYS+ 78 - QG2 ILE 29 16.59 +/- 3.55 0.197% * 0.3050% (0.95 0.02 0.02) = 0.001% HB2 LYS+ 78 - HG12 ILE 29 20.28 +/- 4.28 0.065% * 0.2214% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 12 structures by 0.18 A, eliminated. Peak unassigned. Peak 885 (2.10, 2.14, 16.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 886 (2.09, 2.09, 17.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (1.92, 0.95, 17.32 ppm): 28 chemical-shift based assignments, quality = 0.921, support = 3.13, residual support = 61.0: O T HB ILE 29 - QG2 ILE 29 2.11 +/- 0.02 69.153% * 91.0668% (0.92 3.14 61.10) = 99.804% kept O T HB ILE 29 - HG12 ILE 29 2.59 +/- 0.23 21.715% * 0.3999% (0.64 0.02 61.10) = 0.138% HB2 LEU 23 - HG12 ILE 29 4.36 +/- 1.33 6.165% * 0.4323% (0.69 0.02 6.46) = 0.042% HB2 LEU 23 - QG2 ILE 29 4.84 +/- 0.99 1.315% * 0.6274% (1.00 0.02 6.46) = 0.013% HG3 PRO 31 - QG2 ILE 29 4.53 +/- 1.03 1.563% * 0.1244% (0.20 0.02 0.02) = 0.003% HB3 GLU- 56 - QG2 ILE 29 10.01 +/- 1.46 0.012% * 0.6232% (0.99 0.02 0.02) = 0.000% HG3 PRO 31 - HG12 ILE 29 7.40 +/- 0.83 0.049% * 0.0857% (0.14 0.02 0.02) = 0.000% HB3 GLU- 54 - QG2 ILE 29 10.54 +/- 1.63 0.010% * 0.4067% (0.65 0.02 0.02) = 0.000% HB3 GLU- 56 - HG12 ILE 29 12.24 +/- 2.11 0.003% * 0.4294% (0.68 0.02 0.02) = 0.000% HD3 LYS+ 63 - QG2 ILE 29 12.64 +/- 1.22 0.002% * 0.5454% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 55 - QG2 ILE 29 11.73 +/- 1.89 0.006% * 0.1400% (0.22 0.02 0.02) = 0.000% HB3 GLU- 54 - HG12 ILE 29 11.94 +/- 1.60 0.003% * 0.2802% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG12 ILE 29 15.52 +/- 1.92 0.001% * 0.3758% (0.60 0.02 0.02) = 0.000% HB3 PRO 35 - QG2 ILE 29 16.55 +/- 0.85 0.000% * 0.6232% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 55 - HG12 ILE 29 13.85 +/- 2.00 0.002% * 0.0964% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - QG2 ILE 29 16.55 +/- 1.67 0.000% * 0.3814% (0.61 0.02 0.02) = 0.000% HB3 GLN 102 - QG2 ILE 29 17.47 +/- 1.88 0.000% * 0.4319% (0.69 0.02 0.02) = 0.000% HB2 GLU- 75 - QG2 ILE 29 17.00 +/- 1.40 0.000% * 0.2360% (0.38 0.02 0.02) = 0.000% HB2 PRO 116 - QG2 ILE 29 20.56 +/- 1.81 0.000% * 0.4319% (0.69 0.02 0.02) = 0.000% HG2 PRO 112 - HG12 ILE 29 20.17 +/- 3.08 0.000% * 0.2628% (0.42 0.02 0.02) = 0.000% HB3 GLN 102 - HG12 ILE 29 21.50 +/- 3.15 0.000% * 0.2976% (0.47 0.02 0.02) = 0.000% HB3 PRO 35 - HG12 ILE 29 21.86 +/- 0.75 0.000% * 0.4294% (0.68 0.02 0.02) = 0.000% HB2 GLU- 75 - HG12 ILE 29 21.00 +/- 2.51 0.000% * 0.1626% (0.26 0.02 0.02) = 0.000% HB3 MET 118 - QG2 ILE 29 23.44 +/- 2.00 0.000% * 0.3060% (0.49 0.02 0.02) = 0.000% HB2 PRO 116 - HG12 ILE 29 24.79 +/- 2.15 0.000% * 0.2976% (0.47 0.02 0.02) = 0.000% HB3 CYS 123 - QG2 ILE 29 25.12 +/- 2.00 0.000% * 0.1748% (0.28 0.02 0.02) = 0.000% HB3 MET 118 - HG12 ILE 29 28.24 +/- 3.09 0.000% * 0.2109% (0.34 0.02 0.02) = 0.000% HB3 CYS 123 - HG12 ILE 29 30.71 +/- 3.16 0.000% * 0.1205% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.79, 4.09, 58.63 ppm): 26 chemical-shift based assignments, quality = 0.315, support = 2.0, residual support = 17.2: O T HB3 LYS+ 63 - HA LYS+ 63 2.82 +/- 0.21 56.887% * 87.3378% (0.32 2.00 17.20) = 99.788% kept O HB3 ARG+ 53 - HA ARG+ 53 2.97 +/- 0.22 42.610% * 0.2425% (0.09 0.02 10.37) = 0.208% HD3 LYS+ 72 - HA LYS+ 63 11.74 +/- 3.92 0.358% * 0.3039% (0.11 0.02 0.02) = 0.002% HB3 LYS+ 44 - HA LYS+ 63 8.58 +/- 1.35 0.126% * 0.7991% (0.29 0.02 0.02) = 0.002% HG2 PRO 31 - HA LYS+ 63 13.21 +/- 1.20 0.007% * 0.7991% (0.29 0.02 0.02) = 0.000% T HB3 LYS+ 63 - HA ARG+ 53 16.81 +/- 3.85 0.004% * 0.5302% (0.19 0.02 0.02) = 0.000% HB3 ARG+ 53 - HA LYS+ 63 16.05 +/- 3.07 0.003% * 0.3995% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 44 - HA ARG+ 53 17.09 +/- 1.67 0.001% * 0.4851% (0.18 0.02 0.02) = 0.000% HG2 PRO 31 - HA ARG+ 53 17.36 +/- 1.49 0.001% * 0.4851% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 113 - HA LYS+ 63 25.81 +/- 2.51 0.000% * 0.8831% (0.32 0.02 0.02) = 0.000% HB3 GLU- 18 - HA LYS+ 63 23.17 +/- 2.34 0.000% * 0.3995% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA LYS+ 63 31.68 +/- 4.31 0.000% * 0.8734% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 113 - HA ARG+ 53 29.64 +/- 2.77 0.000% * 0.5361% (0.19 0.02 0.02) = 0.000% T HB3 PRO 116 - HA LYS+ 63 32.56 +/- 3.24 0.000% * 0.7729% (0.28 0.02 0.02) = 0.000% HB3 GLU- 18 - HA ARG+ 53 26.75 +/- 2.16 0.000% * 0.2425% (0.09 0.02 0.02) = 0.000% T HB2 LYS+ 117 - HA LYS+ 63 35.09 +/- 3.59 0.000% * 0.8831% (0.32 0.02 0.02) = 0.000% HB2 GLU- 109 - HA LYS+ 63 31.34 +/- 3.79 0.000% * 0.3995% (0.14 0.02 0.02) = 0.000% T HB3 LYS+ 117 - HA LYS+ 63 35.17 +/- 3.66 0.000% * 0.8599% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA ARG+ 53 26.37 +/- 1.81 0.000% * 0.1845% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 108 - HA ARG+ 53 39.37 +/- 6.02 0.000% * 0.5302% (0.19 0.02 0.02) = 0.000% HB2 GLU- 109 - HA ARG+ 53 38.10 +/- 6.63 0.000% * 0.2425% (0.09 0.02 0.02) = 0.000% T HB3 PRO 116 - HA ARG+ 53 37.66 +/- 2.97 0.000% * 0.4692% (0.17 0.02 0.02) = 0.000% T HB2 LYS+ 117 - HA ARG+ 53 39.89 +/- 3.08 0.000% * 0.5361% (0.19 0.02 0.02) = 0.000% T HB3 LYS+ 117 - HA ARG+ 53 40.20 +/- 3.24 0.000% * 0.5220% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA LYS+ 63 36.87 +/- 3.63 0.000% * 0.1763% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA ARG+ 53 41.71 +/- 3.52 0.000% * 0.1070% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 905 (1.74, 0.95, 17.40 ppm): 8 chemical-shift based assignments, quality = 0.593, support = 1.24, residual support = 2.16: HB ILE 48 - QG2 ILE 29 4.88 +/- 0.92 60.100% * 93.5869% (0.60 1.25 2.18) = 99.026% kept HB3 GLU- 50 - QG2 ILE 29 7.72 +/- 2.69 15.552% * 2.2943% (0.92 0.02 0.02) = 0.628% HB ILE 48 - HG12 ILE 29 6.39 +/- 1.14 19.520% * 0.7358% (0.29 0.02 2.18) = 0.253% HB3 GLU- 50 - HG12 ILE 29 9.90 +/- 3.23 4.562% * 1.1274% (0.45 0.02 0.02) = 0.091% HB2 ARG+ 84 - QG2 ILE 29 16.20 +/- 2.61 0.144% * 0.6436% (0.26 0.02 0.02) = 0.002% HB VAL 94 - QG2 ILE 29 17.16 +/- 1.40 0.050% * 0.8688% (0.35 0.02 0.02) = 0.001% HB2 ARG+ 84 - HG12 ILE 29 19.82 +/- 3.21 0.059% * 0.3163% (0.13 0.02 0.02) = 0.000% HB VAL 94 - HG12 ILE 29 20.86 +/- 1.14 0.013% * 0.4269% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.10 A, kept. Peak 910 (1.58, 0.95, 17.36 ppm): 22 chemical-shift based assignments, quality = 0.108, support = 2.17, residual support = 61.0: O HG13 ILE 29 - HG12 ILE 29 1.75 +/- 0.00 88.329% * 59.2407% (0.11 2.18 61.10) = 99.784% kept O HG13 ILE 29 - QG2 ILE 29 2.56 +/- 0.33 11.640% * 0.9661% (0.19 0.02 61.10) = 0.214% HB ILE 19 - QG2 ILE 29 8.86 +/- 1.17 0.007% * 3.9089% (0.78 0.02 0.02) = 0.001% HB3 LYS+ 32 - QG2 ILE 29 9.10 +/- 0.77 0.005% * 4.2345% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 32 - QG2 ILE 29 8.75 +/- 1.67 0.012% * 1.8321% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 60 - QG2 ILE 29 13.10 +/- 1.20 0.001% * 4.0775% (0.81 0.02 0.02) = 0.000% HB ILE 19 - HG12 ILE 29 11.69 +/- 0.53 0.001% * 2.2007% (0.44 0.02 0.02) = 0.000% T HD3 LYS+ 60 - QG2 ILE 29 13.49 +/- 1.12 0.000% * 3.3533% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 32 - HG12 ILE 29 12.67 +/- 0.68 0.001% * 2.3840% (0.47 0.02 0.02) = 0.000% T HG LEU 17 - QG2 ILE 29 13.95 +/- 1.24 0.000% * 3.7307% (0.74 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG12 ILE 29 11.88 +/- 1.45 0.001% * 1.0315% (0.21 0.02 0.02) = 0.000% HB3 LEU 17 - QG2 ILE 29 13.85 +/- 1.33 0.000% * 1.3573% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG12 ILE 29 16.00 +/- 2.26 0.000% * 2.2956% (0.46 0.02 0.02) = 0.000% T HD3 LYS+ 60 - HG12 ILE 29 16.34 +/- 2.02 0.000% * 1.8878% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG12 ILE 29 23.79 +/- 5.14 0.001% * 0.4241% (0.08 0.02 0.02) = 0.000% T HG LEU 17 - HG12 ILE 29 17.22 +/- 1.76 0.000% * 2.1003% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 110 - QG2 ILE 29 19.75 +/- 3.37 0.000% * 0.7532% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG12 ILE 29 23.73 +/- 5.00 0.000% * 0.4813% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 110 - QG2 ILE 29 19.67 +/- 3.13 0.000% * 0.8549% (0.17 0.02 0.02) = 0.000% HB3 LEU 17 - HG12 ILE 29 16.98 +/- 1.54 0.000% * 0.7641% (0.15 0.02 0.02) = 0.000% HB3 LEU 90 - QG2 ILE 29 23.27 +/- 2.22 0.000% * 1.3573% (0.27 0.02 0.02) = 0.000% HB3 LEU 90 - HG12 ILE 29 28.01 +/- 2.40 0.000% * 0.7641% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 911 (1.50, 4.07, 58.65 ppm): 6 chemical-shift based assignments, quality = 0.184, support = 0.0104, residual support = 0.0104: HG3 LYS+ 72 - HA LYS+ 63 11.51 +/- 4.20 43.403% * 21.7632% (0.35 0.02 0.02) = 51.759% kept HB2 LYS+ 72 - HA LYS+ 63 12.46 +/- 3.85 20.468% * 23.4192% (0.38 0.02 0.02) = 26.265% HG LEU 43 - HA LYS+ 63 14.20 +/- 1.68 17.491% * 14.7186% (0.24 0.02 0.02) = 14.107% T QB ALA 70 - HA LYS+ 63 14.77 +/- 3.05 8.173% * 10.8796% (0.18 0.02 0.02) = 4.872% HG LEU 74 - HA LYS+ 63 14.72 +/- 3.43 10.346% * 5.0065% (0.08 0.02 0.02) = 2.838% HD3 LYS+ 108 - HA LYS+ 63 33.62 +/- 4.25 0.119% * 24.2130% (0.39 0.02 0.02) = 0.158% Distance limit 5.50 A violated in 17 structures by 6.12 A, eliminated. Peak unassigned. Peak 913 (1.48, 1.48, 17.38 ppm): 1 diagonal assignment: QB ALA 70 - QB ALA 70 (0.80) kept Peak 920 (1.15, 1.15, 17.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 923 (0.95, 0.94, 17.31 ppm): 2 diagonal assignments: QG2 ILE 29 - QG2 ILE 29 (0.98) kept HG12 ILE 29 - HG12 ILE 29 (0.67) Peak 926 (9.08, 4.13, 58.46 ppm): 2 chemical-shift based assignments, quality = 0.19, support = 3.72, residual support = 22.0: O HN GLU- 54 - HA ARG+ 53 3.61 +/- 0.07 99.995% * 99.3854% (0.19 3.72 22.01) = 100.000% kept HN LYS+ 66 - HA ARG+ 53 19.30 +/- 2.22 0.005% * 0.6146% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 927 (8.97, 0.02, 16.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 928 (8.61, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 929 (8.44, 4.13, 58.51 ppm): 7 chemical-shift based assignments, quality = 0.297, support = 3.25, residual support = 10.4: O HN ARG+ 53 - HA ARG+ 53 2.75 +/- 0.05 100.000% * 97.2960% (0.30 3.25 10.37) = 100.000% kept HN LEU 74 - HA ARG+ 53 29.42 +/- 1.85 0.000% * 0.7032% (0.35 0.02 0.02) = 0.000% HN GLU- 75 - HA ARG+ 53 29.91 +/- 2.41 0.000% * 0.5694% (0.28 0.02 0.02) = 0.000% HN LYS+ 113 - HA ARG+ 53 30.82 +/- 2.77 0.000% * 0.4125% (0.20 0.02 0.02) = 0.000% HN GLU- 107 - HA ARG+ 53 37.86 +/- 4.49 0.000% * 0.2943% (0.15 0.02 0.02) = 0.000% HN CYS 123 - HA ARG+ 53 41.17 +/- 2.92 0.000% * 0.5694% (0.28 0.02 0.02) = 0.000% HN GLY 92 - HA ARG+ 53 38.76 +/- 2.46 0.000% * 0.1552% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 930 (7.34, 0.02, 16.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 931 (4.87, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 932 (4.29, 4.13, 58.46 ppm): 12 chemical-shift based assignments, quality = 0.185, support = 0.999, residual support = 4.47: HA PRO 52 - HA ARG+ 53 4.61 +/- 0.16 90.852% * 84.5154% (0.19 1.00 4.47) = 99.882% kept HD3 PRO 59 - HA ARG+ 53 11.89 +/- 3.34 4.294% * 1.6903% (0.19 0.02 0.02) = 0.094% HA GLU- 56 - HA ARG+ 53 8.60 +/- 1.63 4.674% * 0.3592% (0.04 0.02 0.02) = 0.022% HA ILE 29 - HA ARG+ 53 14.11 +/- 1.82 0.157% * 0.5804% (0.06 0.02 0.02) = 0.001% HA VAL 65 - HA ARG+ 53 19.69 +/- 2.37 0.018% * 1.5058% (0.17 0.02 0.02) = 0.000% HA ARG+ 84 - HA ARG+ 53 30.54 +/- 3.23 0.001% * 1.4119% (0.15 0.02 0.02) = 0.000% HA SER 85 - HA ARG+ 53 32.15 +/- 2.46 0.001% * 1.6903% (0.19 0.02 0.02) = 0.000% HA THR 106 - HA ARG+ 53 37.00 +/- 3.99 0.000% * 2.3226% (0.25 0.02 0.02) = 0.000% HA PRO 104 - HA ARG+ 53 33.90 +/- 3.50 0.001% * 1.2247% (0.13 0.02 0.02) = 0.000% HA GLU- 75 - HA ARG+ 53 30.71 +/- 2.67 0.001% * 0.7185% (0.08 0.02 0.02) = 0.000% HA LEU 90 - HA ARG+ 53 40.05 +/- 3.36 0.000% * 2.2020% (0.24 0.02 0.02) = 0.000% HA ALA 91 - HA ARG+ 53 40.96 +/- 2.91 0.000% * 1.7789% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 933 (4.12, 4.12, 58.42 ppm): 1 diagonal assignment: HA ARG+ 53 - HA ARG+ 53 (0.21) kept Peak 934 (3.74, 3.73, 58.36 ppm): 1 diagonal assignment: HA LEU 43 - HA LEU 43 (0.91) kept Peak 935 (2.25, 0.02, 16.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 938 (1.90, 4.13, 58.43 ppm): 11 chemical-shift based assignments, quality = 0.156, support = 0.0183, residual support = 20.1: HB3 GLU- 54 - HA ARG+ 53 6.39 +/- 0.23 80.799% * 11.4843% (0.17 0.02 22.01) = 91.265% kept HB3 GLU- 56 - HA ARG+ 53 9.54 +/- 2.10 16.706% * 4.6382% (0.07 0.02 0.02) = 7.621% HB2 LEU 23 - HA ARG+ 53 11.91 +/- 1.90 2.286% * 4.1782% (0.06 0.02 0.02) = 0.939% HD3 LYS+ 63 - HA ARG+ 53 19.05 +/- 3.44 0.166% * 7.9062% (0.12 0.02 0.02) = 0.129% HG2 GLU- 18 - HA ARG+ 53 26.60 +/- 2.54 0.019% * 14.2153% (0.21 0.02 0.02) = 0.027% HB3 ARG+ 84 - HA ARG+ 53 30.98 +/- 4.39 0.010% * 7.3146% (0.11 0.02 0.02) = 0.007% HB3 GLN 102 - HA ARG+ 53 33.06 +/- 3.34 0.005% * 10.9121% (0.16 0.02 0.02) = 0.006% HB3 MET 118 - HA ARG+ 53 40.28 +/- 3.70 0.002% * 13.4770% (0.20 0.02 0.02) = 0.002% HB3 PRO 35 - HA ARG+ 53 31.59 +/- 1.97 0.006% * 2.9739% (0.04 0.02 0.02) = 0.002% HB3 CYS 123 - HA ARG+ 53 43.02 +/- 3.28 0.001% * 14.9940% (0.22 0.02 0.02) = 0.001% HG3 LYS+ 120 - HA ARG+ 53 40.65 +/- 3.41 0.001% * 7.9062% (0.12 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 0.89 A, eliminated. Peak unassigned. Peak 940 (1.65, 0.02, 16.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 941 (1.16, 3.74, 58.38 ppm): 6 chemical-shift based assignments, quality = 0.242, support = 3.37, residual support = 34.8: T HB ILE 68 - HA LEU 43 4.83 +/- 0.54 97.810% * 90.4405% (0.24 3.37 34.85) = 99.957% kept HB3 LYS+ 66 - HA LEU 43 10.33 +/- 1.23 1.711% * 1.6460% (0.74 0.02 0.02) = 0.032% HG LEU 74 - HA LEU 43 14.43 +/- 0.83 0.162% * 2.1225% (0.96 0.02 0.02) = 0.004% HG3 PRO 59 - HA LEU 43 15.27 +/- 1.50 0.152% * 2.1347% (0.96 0.02 0.02) = 0.004% HB2 LEU 74 - HA LEU 43 14.81 +/- 1.18 0.148% * 1.7246% (0.78 0.02 0.02) = 0.003% QG2 THR 106 - HA LEU 43 21.60 +/- 2.57 0.018% * 1.9316% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 942 (1.09, 0.02, 16.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 945 (0.69, 0.02, 16.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 946 (0.18, 0.03, 16.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 947 (0.02, 0.02, 16.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 948 (-0.11, 3.73, 58.40 ppm): 1 chemical-shift based assignment, quality = 0.944, support = 3.31, residual support = 42.3: T QD1 LEU 43 - HA LEU 43 3.06 +/- 0.83 100.000% *100.0000% (0.94 3.31 42.33) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 949 (-0.25, 0.03, 16.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 950 (8.25, 0.72, 16.73 ppm): 8 chemical-shift based assignments, quality = 0.361, support = 7.4, residual support = 53.6: HN SER 49 - QG2 ILE 48 3.31 +/- 0.71 79.579% * 97.9093% (0.36 7.41 53.64) = 99.911% kept HN GLY 58 - QG2 ILE 48 4.54 +/- 1.11 19.827% * 0.3391% (0.46 0.02 0.97) = 0.086% HN LEU 67 - QG2 ILE 48 8.51 +/- 0.91 0.581% * 0.3901% (0.53 0.02 0.02) = 0.003% HN LYS+ 81 - QG2 ILE 48 19.14 +/- 3.22 0.007% * 0.3901% (0.53 0.02 0.02) = 0.000% HN THR 106 - QG2 ILE 48 22.45 +/- 3.26 0.003% * 0.4311% (0.59 0.02 0.02) = 0.000% HN ASP- 115 - QG2 ILE 48 21.65 +/- 1.51 0.002% * 0.4051% (0.55 0.02 0.02) = 0.000% HN VAL 94 - QG2 ILE 48 21.58 +/- 1.17 0.002% * 0.0632% (0.09 0.02 0.02) = 0.000% HN ASN 89 - QG2 ILE 48 26.25 +/- 2.30 0.001% * 0.0721% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 951 (7.31, 0.71, 16.70 ppm): 7 chemical-shift based assignments, quality = 0.493, support = 7.06, residual support = 135.8: HN ILE 48 - QG2 ILE 48 2.04 +/- 0.34 94.069% * 98.6994% (0.49 7.06 135.80) = 99.988% kept HN VAL 47 - QG2 ILE 48 3.93 +/- 0.26 2.168% * 0.3258% (0.57 0.02 20.13) = 0.008% HZ2 TRP 51 - QG2 ILE 48 4.09 +/- 0.85 3.742% * 0.1131% (0.20 0.02 2.89) = 0.005% QD PHE 34 - QG2 ILE 48 11.51 +/- 0.70 0.005% * 0.2955% (0.52 0.02 0.02) = 0.000% QE PHE 34 - QG2 ILE 48 10.34 +/- 0.97 0.010% * 0.1131% (0.20 0.02 0.02) = 0.000% HZ PHE 34 - QG2 ILE 48 11.50 +/- 1.38 0.005% * 0.1131% (0.20 0.02 0.02) = 0.000% HN ARG+ 84 - QG2 ILE 48 17.51 +/- 2.00 0.000% * 0.3399% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 952 (4.37, 0.72, 16.75 ppm): 12 chemical-shift based assignments, quality = 0.323, support = 0.436, residual support = 1.92: HA2 GLY 26 - QG2 ILE 48 4.90 +/- 0.91 45.514% * 36.1397% (0.56 0.75 3.31) = 58.072% kept HA1 GLY 26 - QG2 ILE 48 5.49 +/- 0.77 20.023% * 58.1516% (0.40 1.70 3.31) = 41.107% HA ASN 57 - QG2 ILE 48 6.01 +/- 1.61 23.902% * 0.7996% (0.46 0.02 0.02) = 0.675% HA TRP 51 - QG2 ILE 48 7.55 +/- 0.56 2.547% * 0.5654% (0.33 0.02 2.89) = 0.051% HA LYS+ 60 - QG2 ILE 48 8.41 +/- 0.85 1.457% * 0.8956% (0.52 0.02 0.02) = 0.046% HB THR 61 - QG2 ILE 48 7.49 +/- 1.52 6.399% * 0.1976% (0.11 0.02 5.48) = 0.045% HA THR 38 - QG2 ILE 48 12.76 +/- 0.69 0.108% * 0.9637% (0.56 0.02 0.02) = 0.004% HA ALA 37 - QG2 ILE 48 15.97 +/- 0.57 0.029% * 0.8341% (0.48 0.02 0.02) = 0.001% HA THR 95 - QG2 ILE 48 18.38 +/- 1.35 0.012% * 0.1541% (0.09 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 ILE 48 26.85 +/- 1.82 0.001% * 0.8956% (0.52 0.02 0.02) = 0.000% HA VAL 94 - QG2 ILE 48 20.63 +/- 1.40 0.006% * 0.1541% (0.09 0.02 0.02) = 0.000% HA SER 88 - QG2 ILE 48 25.98 +/- 2.08 0.002% * 0.2490% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.22 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 953 (3.44, 0.72, 16.73 ppm): 6 chemical-shift based assignments, quality = 0.115, support = 7.32, residual support = 135.7: O T HA ILE 48 - QG2 ILE 48 2.65 +/- 0.31 94.542% * 94.1317% (0.12 7.33 135.80) = 99.920% kept T HA VAL 62 - QG2 ILE 48 5.09 +/- 0.99 5.425% * 1.3047% (0.58 0.02 19.83) = 0.079% HA THR 39 - QG2 ILE 48 11.36 +/- 0.77 0.023% * 1.1805% (0.53 0.02 0.02) = 0.000% HB2 SER 69 - QG2 ILE 48 13.23 +/- 1.05 0.007% * 1.3640% (0.61 0.02 0.02) = 0.000% HB THR 79 - QG2 ILE 48 19.47 +/- 4.05 0.002% * 1.3854% (0.62 0.02 0.02) = 0.000% HA VAL 80 - QG2 ILE 48 18.11 +/- 1.99 0.001% * 0.6337% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 954 (1.74, 0.72, 16.71 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 6.61, residual support = 135.8: O T HB ILE 48 - QG2 ILE 48 2.11 +/- 0.01 99.897% * 98.9712% (0.36 6.61 135.80) = 99.999% kept HB3 GLU- 50 - QG2 ILE 48 6.97 +/- 0.83 0.103% * 0.5383% (0.64 0.02 1.80) = 0.001% HB2 ARG+ 84 - QG2 ILE 48 19.01 +/- 2.46 0.000% * 0.2136% (0.25 0.02 0.02) = 0.000% HB VAL 94 - QG2 ILE 48 20.61 +/- 1.30 0.000% * 0.2770% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.47, 0.72, 16.70 ppm): 3 chemical-shift based assignments, quality = 0.564, support = 0.0172, residual support = 0.0172: HB3 LEU 67 - QG2 ILE 48 8.09 +/- 1.42 81.430% * 47.1157% (0.65 0.02 0.02) = 86.191% kept QB ALA 70 - QG2 ILE 48 11.37 +/- 1.49 13.884% * 39.8826% (0.55 0.02 0.02) = 12.440% T HG LEU 74 - QG2 ILE 48 13.78 +/- 1.51 4.686% * 13.0016% (0.18 0.02 0.02) = 1.369% Distance limit 5.50 A violated in 20 structures by 2.59 A, eliminated. Peak unassigned. Peak 960 (0.72, 0.72, 16.73 ppm): 1 diagonal assignment: QG2 ILE 48 - QG2 ILE 48 (0.53) kept Peak 963 (0.40, 0.72, 16.73 ppm): 2 chemical-shift based assignments, quality = 0.552, support = 6.61, residual support = 135.7: T QD1 ILE 48 - QG2 ILE 48 2.00 +/- 0.25 80.375% * 99.6984% (0.55 6.61 135.80) = 99.926% kept O T HG12 ILE 48 - QG2 ILE 48 2.69 +/- 0.38 19.625% * 0.3016% (0.55 0.02 135.80) = 0.074% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 966 (9.09, 4.24, 57.49 ppm): 6 chemical-shift based assignments, quality = 0.18, support = 4.08, residual support = 15.0: O HN GLU- 54 - HA GLU- 54 2.89 +/- 0.04 98.250% * 98.4492% (0.18 4.08 14.95) = 99.997% kept HN GLU- 54 - HA GLU- 56 6.19 +/- 0.90 1.696% * 0.1650% (0.06 0.02 0.02) = 0.003% HN LYS+ 66 - HA ASP- 82 15.68 +/- 5.18 0.036% * 0.3324% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - HA GLU- 56 13.28 +/- 1.65 0.016% * 0.1976% (0.07 0.02 0.02) = 0.000% HN LYS+ 66 - HA GLU- 54 17.89 +/- 1.54 0.002% * 0.5781% (0.22 0.02 0.02) = 0.000% HN GLU- 54 - HA ASP- 82 28.15 +/- 5.48 0.000% * 0.2777% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 967 (7.82, 4.24, 57.54 ppm): 6 chemical-shift based assignments, quality = 0.29, support = 3.12, residual support = 17.7: O HN LYS+ 55 - HA GLU- 54 3.41 +/- 0.17 99.539% * 98.4414% (0.29 3.12 17.72) = 99.999% kept HN ALA 93 - HA ASP- 82 12.95 +/- 4.52 0.431% * 0.0797% (0.04 0.02 0.02) = 0.000% HN LYS+ 63 - HA GLU- 54 14.88 +/- 2.38 0.023% * 0.8025% (0.37 0.02 0.02) = 0.000% HN LYS+ 63 - HA ASP- 82 20.81 +/- 5.05 0.006% * 0.1960% (0.09 0.02 0.02) = 0.000% HN LYS+ 55 - HA ASP- 82 28.37 +/- 5.45 0.001% * 0.1542% (0.07 0.02 0.02) = 0.000% HN ALA 93 - HA GLU- 54 38.45 +/- 1.45 0.000% * 0.3263% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 972 (2.51, 4.29, 57.24 ppm): 20 chemical-shift based assignments, quality = 0.162, support = 2.48, residual support = 8.33: HA1 GLY 58 - HA GLU- 56 5.58 +/- 0.33 65.153% * 91.2587% (0.16 2.48 8.35) = 99.759% kept HB3 LYS+ 81 - HA SER 85 9.00 +/- 1.98 11.976% * 0.5549% (0.12 0.02 0.02) = 0.111% HB2 ASP- 115 - HA SER 85 9.56 +/- 2.15 8.678% * 0.4166% (0.09 0.02 0.02) = 0.061% HB3 LYS+ 81 - HA ARG+ 84 7.95 +/- 0.47 8.749% * 0.3156% (0.07 0.02 6.17) = 0.046% HG3 PRO 35 - HA ARG+ 84 18.52 +/- 6.72 3.174% * 0.1914% (0.04 0.02 0.02) = 0.010% HB2 ASP- 115 - HA ARG+ 84 12.95 +/- 2.49 0.988% * 0.2369% (0.05 0.02 0.02) = 0.004% HG3 PRO 35 - HA SER 85 19.15 +/- 5.96 0.464% * 0.3366% (0.07 0.02 0.02) = 0.003% HB3 LYS+ 81 - HA GLU- 75 13.54 +/- 1.81 0.454% * 0.2513% (0.06 0.02 0.02) = 0.002% HB2 ASP- 36 - HA ARG+ 84 22.37 +/- 6.21 0.149% * 0.6146% (0.14 0.02 0.02) = 0.002% HB2 ASP- 36 - HA SER 85 23.61 +/- 5.50 0.057% * 1.0808% (0.24 0.02 0.02) = 0.001% HA1 GLY 58 - HA GLU- 75 21.05 +/- 2.88 0.041% * 0.5557% (0.12 0.02 0.02) = 0.000% HA1 GLY 58 - HA SER 85 26.19 +/- 1.60 0.007% * 1.2269% (0.27 0.02 0.02) = 0.000% HA1 GLY 58 - HA ARG+ 84 23.92 +/- 2.16 0.012% * 0.6977% (0.15 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 75 20.63 +/- 3.14 0.041% * 0.1887% (0.04 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 56 24.85 +/- 2.91 0.012% * 0.6477% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 81 - HA GLU- 56 28.36 +/- 6.44 0.016% * 0.3326% (0.07 0.02 0.02) = 0.000% HB2 ASP- 36 - HA GLU- 75 25.31 +/- 1.39 0.008% * 0.4895% (0.11 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 75 23.17 +/- 2.10 0.015% * 0.1524% (0.03 0.02 0.02) = 0.000% HG3 PRO 35 - HA GLU- 56 27.80 +/- 2.46 0.005% * 0.2017% (0.04 0.02 0.02) = 0.000% HB2 ASP- 115 - HA GLU- 56 33.08 +/- 2.41 0.002% * 0.2497% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.15 A, kept. Peak 975 (8.82, 4.27, 57.06 ppm): 15 chemical-shift based assignments, quality = 0.745, support = 3.33, residual support = 10.3: O HN ASN 57 - HA GLU- 56 2.95 +/- 0.61 99.601% * 92.2389% (0.75 3.33 10.27) = 99.997% kept HN LYS+ 60 - HA GLU- 56 8.94 +/- 1.33 0.366% * 0.6119% (0.82 0.02 0.02) = 0.002% HN LYS+ 32 - HA ARG+ 84 15.87 +/- 3.13 0.016% * 0.5607% (0.75 0.02 0.02) = 0.000% HN LYS+ 32 - HA SER 85 16.73 +/- 3.03 0.008% * 0.6352% (0.86 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 56 18.16 +/- 2.10 0.003% * 0.5958% (0.80 0.02 0.02) = 0.000% HN LYS+ 32 - HA GLU- 75 19.33 +/- 1.14 0.002% * 0.6133% (0.83 0.02 0.02) = 0.000% HN LYS+ 32 - HA LYS+ 108 24.05 +/- 4.79 0.001% * 0.4075% (0.55 0.02 0.02) = 0.000% HN LYS+ 60 - HA GLU- 75 23.30 +/- 3.41 0.001% * 0.6298% (0.85 0.02 0.02) = 0.000% HN ASN 57 - HA GLU- 75 24.83 +/- 3.01 0.000% * 0.5699% (0.77 0.02 0.02) = 0.000% HN LYS+ 60 - HA ARG+ 84 27.50 +/- 2.54 0.000% * 0.5758% (0.78 0.02 0.02) = 0.000% HN ASN 57 - HA ARG+ 84 26.95 +/- 2.55 0.000% * 0.5210% (0.70 0.02 0.02) = 0.000% HN LYS+ 60 - HA SER 85 29.78 +/- 2.37 0.000% * 0.6524% (0.88 0.02 0.02) = 0.000% HN ASN 57 - HA SER 85 29.14 +/- 1.89 0.000% * 0.5903% (0.79 0.02 0.02) = 0.000% HN LYS+ 60 - HA LYS+ 108 34.70 +/- 6.30 0.000% * 0.4186% (0.56 0.02 0.02) = 0.000% HN ASN 57 - HA LYS+ 108 35.71 +/- 5.28 0.000% * 0.3787% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 977 (7.51, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.603, support = 1.48, residual support = 4.39: HE3 TRP 51 - QD1 ILE 29 3.85 +/- 0.98 99.821% * 98.9944% (0.60 1.48 4.39) = 99.998% kept HN ASP- 82 - QD1 ILE 29 16.66 +/- 4.33 0.179% * 1.0056% (0.45 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 980 (4.35, 0.83, 15.60 ppm): 9 chemical-shift based assignments, quality = 0.296, support = 0.0941, residual support = 0.232: HA2 GLY 26 - QD1 ILE 29 2.74 +/- 0.60 89.193% * 10.2836% (0.57 0.18 0.45) = 52.015% kept HA1 GLY 26 - QD1 ILE 29 3.95 +/- 0.65 10.114% * 83.6163% (0.87 0.97 0.45) = 47.957% HB THR 61 - QD1 ILE 29 10.55 +/- 2.70 0.219% * 1.6256% (0.81 0.02 0.02) = 0.020% HA ASN 57 - QD1 ILE 29 9.13 +/- 1.38 0.414% * 0.2892% (0.14 0.02 0.02) = 0.007% HA LYS+ 60 - QD1 ILE 29 11.97 +/- 1.18 0.038% * 0.4172% (0.21 0.02 0.02) = 0.001% HA THR 38 - QD1 ILE 29 14.91 +/- 1.07 0.015% * 0.5784% (0.29 0.02 0.02) = 0.000% HA VAL 94 - QD1 ILE 29 18.47 +/- 0.89 0.003% * 1.5006% (0.75 0.02 0.02) = 0.000% HA ALA 37 - QD1 ILE 29 18.00 +/- 0.97 0.004% * 0.3282% (0.16 0.02 0.02) = 0.000% HA LYS+ 117 - QD1 ILE 29 24.08 +/- 1.70 0.000% * 1.3609% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 984 (3.84, 3.84, 56.96 ppm): 1 diagonal assignment: HA LYS+ 44 - HA LYS+ 44 (0.11) kept Peak 988 (3.28, 0.83, 15.62 ppm): 3 chemical-shift based assignments, quality = 0.907, support = 1.23, residual support = 6.45: HA LEU 23 - QD1 ILE 29 4.41 +/- 0.57 98.456% * 96.7621% (0.91 1.23 6.46) = 99.974% kept HD3 ARG+ 53 - QD1 ILE 29 9.66 +/- 1.36 1.339% * 1.6243% (0.94 0.02 0.02) = 0.023% HE3 LYS+ 63 - QD1 ILE 29 13.68 +/- 1.88 0.205% * 1.6135% (0.93 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 989 (3.08, 0.83, 15.62 ppm): 3 chemical-shift based assignments, quality = 0.47, support = 0.218, residual support = 0.157: HA VAL 47 - QD1 ILE 29 5.11 +/- 0.88 74.094% * 85.1295% (0.49 0.23 0.16) = 96.810% kept HB3 ASP- 25 - QD1 ILE 29 6.88 +/- 0.52 16.108% * 9.8497% (0.63 0.02 0.02) = 2.435% HA1 GLY 58 - QD1 ILE 29 7.51 +/- 0.66 9.798% * 5.0207% (0.32 0.02 0.02) = 0.755% Distance limit 5.50 A violated in 7 structures by 0.22 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 990 (2.64, 4.21, 57.06 ppm): 25 chemical-shift based assignments, quality = 0.294, support = 3.31, residual support = 36.0: O HB3 ASP- 82 - HA ASP- 82 2.93 +/- 0.17 98.458% * 88.6427% (0.29 3.31 36.00) = 99.994% kept HA1 GLY 58 - HA GLU- 64 9.14 +/- 1.15 0.151% * 1.4012% (0.77 0.02 0.02) = 0.002% HE2 LYS+ 120 - HA ASP- 82 17.23 +/- 5.99 0.683% * 0.2036% (0.11 0.02 0.02) = 0.002% HE2 LYS+ 120 - HA GLU- 109 12.90 +/- 3.74 0.131% * 0.6106% (0.34 0.02 0.02) = 0.001% HA1 GLY 58 - HA LYS+ 44 8.00 +/- 0.64 0.267% * 0.0745% (0.04 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA ASP- 82 15.43 +/- 4.55 0.160% * 0.1045% (0.06 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 64 11.89 +/- 1.97 0.059% * 0.2162% (0.12 0.02 0.02) = 0.000% HB3 ASP- 82 - HA GLU- 64 18.14 +/- 4.92 0.006% * 1.2566% (0.69 0.02 0.02) = 0.000% HB3 ASP- 82 - HA GLU- 109 20.14 +/- 3.26 0.002% * 1.6054% (0.88 0.02 0.02) = 0.000% HB3 ASP- 82 - HA MET 126 23.04 +/- 7.37 0.004% * 0.6901% (0.38 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 82 22.66 +/- 4.93 0.001% * 0.5968% (0.33 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA MET 126 18.26 +/- 2.57 0.003% * 0.2625% (0.14 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA GLU- 109 20.96 +/- 3.72 0.002% * 0.3135% (0.17 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA LYS+ 44 11.78 +/- 1.29 0.033% * 0.0131% (0.01 0.02 0.02) = 0.000% HB2 ASP- 25 - HA LYS+ 44 11.58 +/- 0.84 0.030% * 0.0115% (0.01 0.02 0.02) = 0.000% HB3 ASP- 82 - HA LYS+ 44 17.38 +/- 3.18 0.005% * 0.0669% (0.04 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA GLU- 64 20.08 +/- 1.83 0.001% * 0.2454% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 109 30.94 +/- 4.70 0.000% * 1.7901% (0.98 0.02 0.02) = 0.000% HB2 ASP- 25 - HA ASP- 82 23.25 +/- 5.73 0.002% * 0.0921% (0.05 0.02 0.02) = 0.000% HB2 ASP- 25 - HA GLU- 109 31.65 +/- 5.65 0.000% * 0.2762% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HA MET 126 37.81 +/- 7.51 0.000% * 0.7695% (0.42 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA GLU- 64 33.32 +/- 4.40 0.000% * 0.4780% (0.26 0.02 0.02) = 0.000% HE2 LYS+ 20 - HA MET 126 31.65 +/- 3.94 0.000% * 0.1348% (0.07 0.02 0.02) = 0.000% HB2 ASP- 25 - HA MET 126 39.64 +/- 7.39 0.000% * 0.1187% (0.07 0.02 0.02) = 0.000% HE2 LYS+ 120 - HA LYS+ 44 29.18 +/- 3.22 0.000% * 0.0254% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 991 (2.29, 4.27, 56.99 ppm): 20 chemical-shift based assignments, quality = 0.184, support = 1.81, residual support = 0.747: HB3 PRO 86 - HA SER 85 5.04 +/- 0.13 45.342% * 42.8102% (0.30 2.98 1.23) = 60.766% kept HA1 GLY 58 - HA GLU- 56 5.58 +/- 0.33 25.331% * 39.0556% (0.33 2.48 8.35) = 30.970% HB2 PRO 86 - HA SER 85 5.56 +/- 0.14 25.093% * 10.4404% (0.93 0.24 1.23) = 8.201% HB2 PRO 86 - HA ARG+ 84 9.20 +/- 0.33 1.240% * 0.8488% (0.89 0.02 0.02) = 0.033% HB3 PRO 86 - HA ARG+ 84 8.42 +/- 0.40 2.159% * 0.2769% (0.29 0.02 0.02) = 0.019% T HG3 GLU- 64 - HA GLU- 56 10.99 +/- 1.56 0.594% * 0.4132% (0.43 0.02 0.02) = 0.008% T HG3 GLU- 64 - HA GLU- 75 16.02 +/- 2.62 0.101% * 0.5717% (0.60 0.02 0.02) = 0.002% HB2 PRO 86 - HA GLU- 75 19.35 +/- 2.07 0.018% * 0.8361% (0.88 0.02 0.02) = 0.000% HB2 PRO 86 - HA LYS+ 108 20.48 +/- 2.64 0.021% * 0.4562% (0.48 0.02 0.02) = 0.000% T HG3 GLU- 64 - HA ARG+ 84 20.64 +/- 2.47 0.015% * 0.5805% (0.61 0.02 0.02) = 0.000% HB3 PRO 86 - HA GLU- 75 18.16 +/- 1.93 0.025% * 0.2728% (0.29 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 75 21.05 +/- 2.88 0.014% * 0.4354% (0.46 0.02 0.02) = 0.000% HB3 PRO 86 - HA LYS+ 108 19.90 +/- 2.86 0.030% * 0.1488% (0.16 0.02 0.02) = 0.000% T HG3 GLU- 64 - HA SER 85 23.26 +/- 2.18 0.006% * 0.6021% (0.63 0.02 0.02) = 0.000% HA1 GLY 58 - HA ARG+ 84 23.92 +/- 2.16 0.005% * 0.4421% (0.47 0.02 0.02) = 0.000% HA1 GLY 58 - HA SER 85 26.19 +/- 1.60 0.002% * 0.4585% (0.48 0.02 0.02) = 0.000% T HG3 GLU- 64 - HA LYS+ 108 30.06 +/- 4.31 0.001% * 0.3119% (0.33 0.02 0.02) = 0.000% HB2 PRO 86 - HA GLU- 56 33.26 +/- 2.62 0.001% * 0.6042% (0.64 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 108 32.46 +/- 5.11 0.001% * 0.2376% (0.25 0.02 0.02) = 0.000% HB3 PRO 86 - HA GLU- 56 32.37 +/- 3.03 0.001% * 0.1971% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Not enough quality. Peak unassigned. Peak 992 (2.21, 4.22, 56.98 ppm): 90 chemical-shift based assignments, quality = 0.792, support = 2.99, residual support = 26.3: O HG3 GLU- 109 - HA GLU- 109 2.82 +/- 0.65 35.299% * 85.9495% (0.79 3.00 26.44) = 99.650% kept O HG2 MET 126 - HA MET 126 2.77 +/- 0.69 41.066% * 0.1475% (0.20 0.02 2.00) = 0.199% O HG3 MET 126 - HA MET 126 3.06 +/- 0.55 21.382% * 0.2032% (0.28 0.02 2.00) = 0.143% HG3 GLU- 109 - HA LYS+ 108 5.36 +/- 0.90 0.796% * 0.2039% (0.28 0.02 9.12) = 0.005% HG3 GLU- 107 - HA LYS+ 108 6.22 +/- 0.64 0.243% * 0.1738% (0.24 0.02 4.20) = 0.001% HG3 GLU- 107 - HA GLU- 109 8.83 +/- 0.72 0.027% * 0.4883% (0.68 0.02 0.02) = 0.000% HB3 PRO 104 - HA ASP- 82 10.64 +/- 3.88 0.677% * 0.0187% (0.03 0.02 0.02) = 0.000% HG3 MET 118 - HA ASP- 82 17.03 +/- 4.84 0.187% * 0.0536% (0.07 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 109 13.95 +/- 4.47 0.015% * 0.3617% (0.50 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 64 9.14 +/- 1.15 0.037% * 0.1341% (0.19 0.02 0.02) = 0.000% HG3 GLU- 107 - HA MET 126 15.75 +/- 5.21 0.022% * 0.1641% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA GLU- 109 12.55 +/- 1.48 0.004% * 0.5542% (0.77 0.02 0.02) = 0.000% HG3 MET 118 - HA LYS+ 108 16.00 +/- 4.53 0.011% * 0.1287% (0.18 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 109 10.71 +/- 1.19 0.009% * 0.1264% (0.18 0.02 0.02) = 0.000% HG3 GLU- 75 - HA ASP- 82 11.02 +/- 2.74 0.040% * 0.0236% (0.03 0.02 0.02) = 0.000% HB VAL 99 - HA LYS+ 44 10.35 +/- 2.26 0.042% * 0.0218% (0.03 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 44 8.00 +/- 0.64 0.050% * 0.0166% (0.02 0.02 0.02) = 0.000% HB2 GLU- 50 - HA LYS+ 44 9.99 +/- 1.77 0.019% * 0.0389% (0.05 0.02 0.02) = 0.000% HG3 GLU- 18 - HA GLU- 109 15.36 +/- 2.08 0.001% * 0.4639% (0.64 0.02 0.02) = 0.000% HB VAL 99 - HA ASP- 82 11.83 +/- 2.97 0.012% * 0.0425% (0.06 0.02 0.02) = 0.000% HB VAL 99 - HA GLU- 64 14.14 +/- 1.69 0.003% * 0.1759% (0.24 0.02 0.02) = 0.000% HG3 GLU- 18 - HA ASP- 82 13.30 +/- 2.87 0.006% * 0.0688% (0.10 0.02 0.02) = 0.000% HB3 PRO 104 - HA LYS+ 108 12.14 +/- 1.75 0.009% * 0.0450% (0.06 0.02 0.02) = 0.000% HG2 MET 126 - HA LYS+ 108 18.93 +/- 4.16 0.002% * 0.1562% (0.22 0.02 0.02) = 0.000% HB2 GLU- 50 - HA GLU- 64 17.16 +/- 2.05 0.001% * 0.3142% (0.44 0.02 0.02) = 0.000% HG3 GLU- 109 - HA MET 126 19.57 +/- 5.39 0.001% * 0.1926% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA LYS+ 108 15.69 +/- 1.71 0.001% * 0.1972% (0.27 0.02 0.02) = 0.000% HG3 MET 126 - HA LYS+ 108 18.91 +/- 4.18 0.001% * 0.2151% (0.30 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 109 19.99 +/- 4.28 0.001% * 0.4389% (0.61 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 109 20.03 +/- 4.19 0.000% * 0.6044% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA ASP- 82 14.02 +/- 2.55 0.003% * 0.0821% (0.11 0.02 0.02) = 0.000% HB VAL 99 - HA GLU- 109 17.87 +/- 3.46 0.001% * 0.2864% (0.40 0.02 0.02) = 0.000% HG3 GLU- 54 - HA GLU- 64 16.70 +/- 2.22 0.001% * 0.3787% (0.53 0.02 0.02) = 0.000% HB3 GLU- 75 - HA ASP- 82 11.16 +/- 1.89 0.013% * 0.0133% (0.02 0.02 0.02) = 0.000% HG3 GLU- 75 - HA MET 126 20.10 +/- 6.24 0.003% * 0.0536% (0.07 0.02 0.02) = 0.000% HG3 GLU- 75 - HA GLU- 109 17.63 +/- 2.89 0.001% * 0.1593% (0.22 0.02 0.02) = 0.000% HG3 GLU- 18 - HA LYS+ 108 18.25 +/- 2.23 0.001% * 0.1651% (0.23 0.02 0.02) = 0.000% HG3 GLU- 107 - HA ASP- 82 19.77 +/- 4.08 0.001% * 0.0724% (0.10 0.02 0.02) = 0.000% HG3 GLU- 75 - HA GLU- 64 17.31 +/- 2.33 0.001% * 0.0978% (0.14 0.02 0.02) = 0.000% HB3 GLU- 75 - HA MET 126 20.50 +/- 5.96 0.002% * 0.0301% (0.04 0.02 0.02) = 0.000% HG3 GLU- 18 - HA LYS+ 44 14.10 +/- 0.78 0.002% * 0.0353% (0.05 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 64 16.66 +/- 2.31 0.001% * 0.0550% (0.08 0.02 0.02) = 0.000% HB3 GLU- 75 - HA GLU- 109 17.62 +/- 2.65 0.001% * 0.0895% (0.12 0.02 0.02) = 0.000% HB VAL 99 - HA LYS+ 108 19.27 +/- 3.42 0.000% * 0.1019% (0.14 0.02 0.02) = 0.000% HG3 MET 118 - HA MET 126 21.72 +/- 3.82 0.000% * 0.1216% (0.17 0.02 0.02) = 0.000% HG3 GLU- 54 - HA LYS+ 44 15.84 +/- 1.54 0.001% * 0.0469% (0.07 0.02 0.02) = 0.000% HG3 GLU- 18 - HA GLU- 64 21.63 +/- 2.00 0.000% * 0.2849% (0.40 0.02 0.02) = 0.000% HB3 PRO 52 - HA GLU- 64 20.78 +/- 1.74 0.000% * 0.1759% (0.24 0.02 0.02) = 0.000% HG3 GLU- 75 - HA LYS+ 108 17.77 +/- 2.93 0.001% * 0.0567% (0.08 0.02 0.02) = 0.000% HB3 PRO 104 - HA MET 126 17.40 +/- 2.25 0.001% * 0.0425% (0.06 0.02 0.02) = 0.000% HG3 MET 126 - HA ASP- 82 24.98 +/- 7.10 0.000% * 0.0896% (0.12 0.02 0.02) = 0.000% HG3 GLU- 109 - HA ASP- 82 21.27 +/- 3.30 0.000% * 0.0849% (0.12 0.02 0.02) = 0.000% HG2 MET 126 - HA ASP- 82 24.68 +/- 6.96 0.000% * 0.0650% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA GLU- 64 25.11 +/- 2.26 0.000% * 0.3403% (0.47 0.02 0.02) = 0.000% HB3 GLU- 75 - HA LYS+ 108 17.84 +/- 2.63 0.000% * 0.0319% (0.04 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 44 16.11 +/- 1.18 0.001% * 0.0218% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA LYS+ 44 18.17 +/- 1.23 0.000% * 0.0422% (0.06 0.02 0.02) = 0.000% HB VAL 99 - HA MET 126 24.62 +/- 5.00 0.000% * 0.0963% (0.13 0.02 0.02) = 0.000% HB2 GLU- 50 - HA GLU- 109 32.48 +/- 6.26 0.000% * 0.5116% (0.71 0.02 0.02) = 0.000% HB2 LYS+ 113 - HA MET 126 24.60 +/- 2.78 0.000% * 0.1863% (0.26 0.02 0.02) = 0.000% HG3 GLU- 107 - HA GLU- 64 29.58 +/- 4.25 0.000% * 0.2999% (0.42 0.02 0.02) = 0.000% HG3 GLU- 18 - HA MET 126 26.24 +/- 3.42 0.000% * 0.1559% (0.22 0.02 0.02) = 0.000% HA1 GLY 58 - HA ASP- 82 22.66 +/- 4.93 0.000% * 0.0324% (0.04 0.02 0.02) = 0.000% HG3 MET 126 - HA GLU- 64 35.46 +/- 8.37 0.000% * 0.3712% (0.51 0.02 0.02) = 0.000% HG3 GLU- 109 - HA GLU- 64 31.22 +/- 4.41 0.000% * 0.3519% (0.49 0.02 0.02) = 0.000% HA1 GLY 58 - HA GLU- 109 30.94 +/- 4.70 0.000% * 0.2183% (0.30 0.02 0.02) = 0.000% HB3 PRO 104 - HA GLU- 64 23.75 +/- 2.21 0.000% * 0.0776% (0.11 0.02 0.02) = 0.000% HG3 GLU- 54 - HA GLU- 109 36.72 +/- 5.61 0.000% * 0.6166% (0.86 0.02 0.02) = 0.000% HG2 MET 126 - HA GLU- 64 34.94 +/- 8.68 0.000% * 0.2695% (0.37 0.02 0.02) = 0.000% HG3 GLU- 75 - HA LYS+ 44 17.51 +/- 1.55 0.000% * 0.0121% (0.02 0.02 0.02) = 0.000% HG3 GLU- 109 - HA LYS+ 44 26.43 +/- 5.09 0.000% * 0.0436% (0.06 0.02 0.02) = 0.000% HB2 GLU- 50 - HA ASP- 82 25.75 +/- 4.39 0.000% * 0.0758% (0.11 0.02 0.02) = 0.000% HG3 GLU- 54 - HA ASP- 82 28.91 +/- 5.81 0.000% * 0.0914% (0.13 0.02 0.02) = 0.000% HB3 GLU- 75 - HA LYS+ 44 16.92 +/- 1.30 0.001% * 0.0068% (0.01 0.02 0.02) = 0.000% HG3 MET 118 - HA GLU- 64 33.32 +/- 3.27 0.000% * 0.2221% (0.31 0.02 0.02) = 0.000% HB3 PRO 104 - HA LYS+ 44 19.96 +/- 1.93 0.000% * 0.0096% (0.01 0.02 0.02) = 0.000% HB2 GLU- 50 - HA LYS+ 108 34.58 +/- 6.06 0.000% * 0.1821% (0.25 0.02 0.02) = 0.000% HG3 GLU- 107 - HA LYS+ 44 26.91 +/- 4.06 0.000% * 0.0372% (0.05 0.02 0.02) = 0.000% HB3 PRO 52 - HA GLU- 109 38.30 +/- 5.49 0.000% * 0.2864% (0.40 0.02 0.02) = 0.000% HA1 GLY 58 - HA LYS+ 108 32.46 +/- 5.11 0.000% * 0.0777% (0.11 0.02 0.02) = 0.000% HG3 GLU- 54 - HA LYS+ 108 38.58 +/- 5.89 0.000% * 0.2194% (0.30 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 82 31.26 +/- 4.94 0.000% * 0.0425% (0.06 0.02 0.02) = 0.000% HA1 GLY 58 - HA MET 126 37.81 +/- 7.51 0.000% * 0.0734% (0.10 0.02 0.02) = 0.000% HG3 MET 118 - HA LYS+ 44 28.69 +/- 2.89 0.000% * 0.0275% (0.04 0.02 0.02) = 0.000% HB2 GLU- 50 - HA MET 126 40.62 +/- 5.43 0.000% * 0.1720% (0.24 0.02 0.02) = 0.000% HG3 GLU- 54 - HA MET 126 45.17 +/- 7.32 0.000% * 0.2073% (0.29 0.02 0.02) = 0.000% HG3 MET 126 - HA LYS+ 44 34.25 +/- 5.17 0.000% * 0.0460% (0.06 0.02 0.02) = 0.000% HG2 MET 126 - HA LYS+ 44 33.74 +/- 5.48 0.000% * 0.0334% (0.05 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 108 40.41 +/- 5.37 0.000% * 0.1019% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HA MET 126 46.81 +/- 5.64 0.000% * 0.0963% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 994 (1.91, 0.83, 15.60 ppm): 13 chemical-shift based assignments, quality = 0.412, support = 1.59, residual support = 36.4: O HB ILE 29 - QD1 ILE 29 2.74 +/- 0.54 51.765% * 55.4301% (0.69 2.67 61.10) = 59.577% kept HB2 LEU 23 - QD1 ILE 29 2.88 +/- 0.86 48.050% * 40.5150% (0.90 1.50 6.46) = 40.421% HB3 GLU- 56 - QD1 ILE 29 9.54 +/- 1.54 0.090% * 0.5511% (0.92 0.02 0.02) = 0.001% HB3 GLU- 54 - QD1 ILE 29 8.99 +/- 1.32 0.074% * 0.4954% (0.83 0.02 0.02) = 0.001% HD3 LYS+ 63 - QD1 ILE 29 12.73 +/- 1.38 0.008% * 0.5660% (0.94 0.02 0.02) = 0.000% T HG2 GLU- 18 - QD1 ILE 29 12.71 +/- 1.13 0.008% * 0.1588% (0.26 0.02 0.02) = 0.000% HB3 GLN 102 - QD1 ILE 29 18.62 +/- 2.41 0.001% * 0.5122% (0.85 0.02 0.02) = 0.000% HB3 PRO 35 - QD1 ILE 29 19.11 +/- 0.51 0.001% * 0.4954% (0.83 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 ILE 29 17.72 +/- 2.25 0.001% * 0.2143% (0.36 0.02 0.02) = 0.000% HB2 GLU- 75 - QD1 ILE 29 18.20 +/- 1.93 0.001% * 0.1130% (0.19 0.02 0.02) = 0.000% HB2 PRO 116 - QD1 ILE 29 21.42 +/- 1.99 0.000% * 0.2560% (0.43 0.02 0.02) = 0.000% HB3 MET 118 - QD1 ILE 29 24.29 +/- 2.34 0.000% * 0.4147% (0.69 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 ILE 29 26.48 +/- 2.45 0.000% * 0.2780% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 995 (1.72, 0.83, 15.58 ppm): 2 chemical-shift based assignments, quality = 0.886, support = 0.55, residual support = 2.17: HB ILE 48 - QD1 ILE 29 4.64 +/- 0.70 86.159% * 98.0254% (0.89 0.55 2.18) = 99.677% kept HB3 GLU- 50 - QD1 ILE 29 7.77 +/- 2.20 13.841% * 1.9746% (0.49 0.02 0.02) = 0.323% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 996 (1.56, 0.83, 15.61 ppm): 9 chemical-shift based assignments, quality = 0.784, support = 3.31, residual support = 61.0: O HG13 ILE 29 - QD1 ILE 29 2.15 +/- 0.01 66.374% * 95.9809% (0.79 3.31 61.10) = 99.862% kept HB3 LEU 23 - QD1 ILE 29 2.70 +/- 0.77 33.537% * 0.2604% (0.35 0.02 6.46) = 0.137% QG2 THR 24 - QD1 ILE 29 6.76 +/- 0.67 0.076% * 0.5038% (0.68 0.02 0.02) = 0.001% HB ILE 19 - QD1 ILE 29 10.71 +/- 0.47 0.004% * 0.6018% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 60 - QD1 ILE 29 13.06 +/- 2.01 0.003% * 0.5795% (0.79 0.02 0.02) = 0.000% HD3 LYS+ 60 - QD1 ILE 29 13.29 +/- 1.66 0.002% * 0.6563% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 32 - QD1 ILE 29 11.40 +/- 0.64 0.003% * 0.1545% (0.21 0.02 0.02) = 0.000% T HG LEU 17 - QD1 ILE 29 15.18 +/- 1.36 0.001% * 0.6222% (0.84 0.02 0.02) = 0.000% HB3 LEU 90 - QD1 ILE 29 24.10 +/- 2.34 0.000% * 0.6405% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.92, 4.29, 57.07 ppm): 56 chemical-shift based assignments, quality = 0.487, support = 2.95, residual support = 8.15: QD1 LEU 17 - HA SER 85 3.29 +/- 0.93 61.051% * 87.0951% (0.49 2.96 8.17) = 99.752% kept QD1 LEU 17 - HA ARG+ 84 4.99 +/- 1.51 16.277% * 0.4341% (0.36 0.02 5.38) = 0.133% HG LEU 74 - HA GLU- 75 4.90 +/- 0.81 12.052% * 0.2463% (0.20 0.02 23.70) = 0.056% QG2 VAL 73 - HA GLU- 75 6.32 +/- 1.15 4.417% * 0.3862% (0.32 0.02 0.02) = 0.032% QG2 VAL 87 - HA SER 85 6.42 +/- 1.22 2.577% * 0.3453% (0.29 0.02 0.02) = 0.017% QG2 VAL 62 - HA GLU- 56 7.54 +/- 1.10 1.187% * 0.1037% (0.09 0.02 0.02) = 0.002% QG2 VAL 87 - HA ARG+ 84 8.20 +/- 1.21 0.378% * 0.2546% (0.21 0.02 0.02) = 0.002% QG1 VAL 105 - HA SER 85 9.96 +/- 1.58 0.139% * 0.5593% (0.46 0.02 0.02) = 0.001% QG1 VAL 105 - HA ARG+ 84 11.02 +/- 1.94 0.113% * 0.4124% (0.34 0.02 0.02) = 0.001% QG1 VAL 47 - HA GLU- 56 9.46 +/- 1.91 0.422% * 0.0942% (0.08 0.02 0.02) = 0.001% QG1 VAL 105 - HA GLU- 75 11.07 +/- 2.16 0.134% * 0.2861% (0.24 0.02 0.02) = 0.001% HG3 LYS+ 63 - HA GLU- 56 10.95 +/- 3.17 0.372% * 0.0615% (0.05 0.02 0.02) = 0.000% QG2 ILE 29 - HA GLU- 56 9.23 +/- 1.42 0.249% * 0.0853% (0.07 0.02 0.02) = 0.000% QD1 LEU 17 - HA GLU- 75 13.29 +/- 2.13 0.057% * 0.3011% (0.25 0.02 0.02) = 0.000% QG2 VAL 105 - HA SER 85 11.43 +/- 1.66 0.066% * 0.2377% (0.20 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 75 10.32 +/- 1.19 0.073% * 0.1620% (0.13 0.02 0.02) = 0.000% HG LEU 74 - HA ARG+ 84 12.22 +/- 1.01 0.030% * 0.3551% (0.29 0.02 0.02) = 0.000% QG2 VAL 73 - HA ARG+ 84 13.15 +/- 2.30 0.018% * 0.5567% (0.46 0.02 0.02) = 0.000% HG12 ILE 29 - HA GLU- 56 11.26 +/- 1.72 0.072% * 0.1136% (0.09 0.02 0.02) = 0.000% HG13 ILE 68 - HA ARG+ 84 13.39 +/- 2.28 0.020% * 0.2765% (0.23 0.02 0.02) = 0.000% QG2 VAL 105 - HA ARG+ 84 12.56 +/- 1.65 0.031% * 0.1753% (0.15 0.02 0.02) = 0.000% QG2 VAL 105 - HA GLU- 75 11.93 +/- 1.66 0.045% * 0.1216% (0.10 0.02 0.02) = 0.000% HG LEU 74 - HA SER 85 14.50 +/- 0.96 0.010% * 0.4816% (0.40 0.02 0.02) = 0.000% QG2 VAL 73 - HA SER 85 15.44 +/- 2.00 0.006% * 0.7550% (0.63 0.02 0.02) = 0.000% HG13 ILE 68 - HA SER 85 14.85 +/- 2.09 0.009% * 0.3749% (0.31 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 56 13.37 +/- 1.61 0.030% * 0.1136% (0.09 0.02 0.02) = 0.000% HG13 ILE 68 - HA GLU- 75 14.10 +/- 1.33 0.015% * 0.1918% (0.16 0.02 0.02) = 0.000% QD1 LEU 67 - HA ARG+ 84 13.99 +/- 1.56 0.011% * 0.2335% (0.19 0.02 0.02) = 0.000% QG2 ILE 29 - HA ARG+ 84 15.18 +/- 1.89 0.013% * 0.1753% (0.15 0.02 0.02) = 0.000% QG2 VAL 62 - HA GLU- 75 14.25 +/- 2.10 0.015% * 0.1479% (0.12 0.02 0.02) = 0.000% HG12 ILE 68 - HA ARG+ 84 14.27 +/- 1.98 0.012% * 0.1753% (0.15 0.02 0.02) = 0.000% QG2 ILE 29 - HA SER 85 16.37 +/- 1.46 0.007% * 0.2377% (0.20 0.02 0.02) = 0.000% HG12 ILE 68 - HA GLU- 75 14.29 +/- 1.14 0.013% * 0.1216% (0.10 0.02 0.02) = 0.000% HG12 ILE 68 - HA SER 85 15.87 +/- 1.89 0.006% * 0.2377% (0.20 0.02 0.02) = 0.000% QG1 VAL 47 - HA ARG+ 84 15.61 +/- 1.80 0.007% * 0.1937% (0.16 0.02 0.02) = 0.000% QD1 LEU 67 - HA SER 85 16.38 +/- 1.22 0.004% * 0.3167% (0.26 0.02 0.02) = 0.000% HG12 ILE 29 - HA ARG+ 84 18.64 +/- 2.34 0.005% * 0.2335% (0.19 0.02 0.02) = 0.000% QG1 VAL 47 - HA SER 85 16.88 +/- 1.49 0.004% * 0.2627% (0.22 0.02 0.02) = 0.000% QG2 VAL 62 - HA ARG+ 84 16.82 +/- 1.66 0.005% * 0.2132% (0.18 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 75 17.69 +/- 2.42 0.006% * 0.1766% (0.15 0.02 0.02) = 0.000% QG2 ILE 29 - HA GLU- 75 15.97 +/- 1.65 0.008% * 0.1216% (0.10 0.02 0.02) = 0.000% HG12 ILE 29 - HA SER 85 19.95 +/- 1.77 0.003% * 0.3167% (0.26 0.02 0.02) = 0.000% HG12 ILE 68 - HA GLU- 56 16.27 +/- 1.85 0.008% * 0.0853% (0.07 0.02 0.02) = 0.000% HG13 ILE 68 - HA GLU- 56 17.41 +/- 1.77 0.005% * 0.1345% (0.11 0.02 0.02) = 0.000% QG2 VAL 62 - HA SER 85 18.77 +/- 1.43 0.002% * 0.2891% (0.24 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 75 16.73 +/- 1.81 0.005% * 0.1344% (0.11 0.02 0.02) = 0.000% QG2 VAL 73 - HA GLU- 56 20.79 +/- 1.83 0.002% * 0.2708% (0.22 0.02 0.02) = 0.000% HG12 ILE 29 - HA GLU- 75 19.73 +/- 2.52 0.002% * 0.1620% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA GLU- 75 19.47 +/- 4.34 0.003% * 0.0877% (0.07 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 56 22.04 +/- 2.32 0.001% * 0.1728% (0.14 0.02 0.02) = 0.000% QD1 LEU 17 - HA GLU- 56 23.16 +/- 1.52 0.001% * 0.2112% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA ARG+ 84 24.99 +/- 3.78 0.001% * 0.1264% (0.10 0.02 0.02) = 0.000% QG1 VAL 105 - HA GLU- 56 26.37 +/- 3.30 0.000% * 0.2006% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 63 - HA SER 85 27.64 +/- 3.37 0.000% * 0.1715% (0.14 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 56 28.50 +/- 3.14 0.000% * 0.1239% (0.10 0.02 0.02) = 0.000% QG2 VAL 105 - HA GLU- 56 26.99 +/- 3.17 0.000% * 0.0853% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 999 (0.83, 0.83, 15.61 ppm): 1 diagonal assignment: QD1 ILE 29 - QD1 ILE 29 (0.89) kept Peak 1002 (0.29, 0.83, 15.60 ppm): 1 chemical-shift based assignment, quality = 0.942, support = 2.96, residual support = 6.46: QD2 LEU 23 - QD1 ILE 29 2.54 +/- 0.54 100.000% *100.0000% (0.94 2.96 6.46) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1004 (8.65, 4.28, 56.71 ppm): 4 chemical-shift based assignments, quality = 0.193, support = 3.15, residual support = 12.4: O HN SER 85 - HA ARG+ 84 2.47 +/- 0.12 71.637% * 99.0493% (0.19 3.16 12.39) = 99.817% kept O HN SER 85 - HA SER 85 2.89 +/- 0.02 28.360% * 0.4589% (0.14 0.02 7.17) = 0.183% HN SER 85 - HA GLU- 75 14.56 +/- 2.76 0.004% * 0.3976% (0.12 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 108 21.22 +/- 2.76 0.000% * 0.0942% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1005 (8.34, 4.26, 56.70 ppm): 35 chemical-shift based assignments, quality = 0.0608, support = 2.24, residual support = 12.9: O HN LYS+ 108 - HA LYS+ 108 2.59 +/- 0.30 46.784% * 34.9334% (0.11 4.23 24.41) = 52.874% kept O HN GLU- 109 - HA LYS+ 108 3.04 +/- 0.58 25.809% * 56.1672% (0.19 4.12 9.12) = 46.897% O HN ASN 76 - HA GLU- 75 3.03 +/- 0.35 21.685% * 0.2188% (0.15 0.02 0.02) = 0.154% HN ALA 103 - HA GLU- 75 7.30 +/- 1.76 4.615% * 0.4668% (0.32 0.02 0.02) = 0.070% HN GLY 114 - HA GLU- 18 6.54 +/- 1.73 0.728% * 0.1578% (0.11 0.02 0.02) = 0.004% HN GLY 114 - HA SER 85 8.46 +/- 1.80 0.241% * 0.1828% (0.13 0.02 0.02) = 0.001% HN GLY 71 - HA ARG+ 84 14.03 +/- 5.23 0.072% * 0.1524% (0.11 0.02 0.02) = 0.000% HN ALA 103 - HA ARG+ 84 12.67 +/- 2.64 0.012% * 0.4893% (0.34 0.02 0.02) = 0.000% HN GLY 114 - HA ARG+ 84 11.35 +/- 2.12 0.018% * 0.2975% (0.21 0.02 0.02) = 0.000% HN ALA 103 - HA SER 85 13.14 +/- 2.25 0.007% * 0.3007% (0.21 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 108 13.36 +/- 1.96 0.004% * 0.2516% (0.17 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 75 12.14 +/- 1.00 0.005% * 0.1454% (0.10 0.02 0.02) = 0.000% HN ASN 76 - HA ARG+ 84 13.37 +/- 1.78 0.003% * 0.2294% (0.16 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 18 15.09 +/- 1.73 0.002% * 0.2597% (0.18 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 18 16.99 +/- 2.43 0.001% * 0.2813% (0.20 0.02 0.02) = 0.000% HN GLY 71 - HA SER 85 16.62 +/- 4.34 0.003% * 0.0936% (0.07 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 75 18.61 +/- 2.29 0.000% * 0.5057% (0.35 0.02 0.02) = 0.000% HN GLY 114 - HA GLU- 75 17.72 +/- 2.94 0.001% * 0.2838% (0.20 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 18 18.11 +/- 2.50 0.001% * 0.1706% (0.12 0.02 0.02) = 0.000% HN GLY 114 - HA LYS+ 108 15.49 +/- 1.71 0.001% * 0.1529% (0.11 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 75 17.68 +/- 2.06 0.001% * 0.3067% (0.21 0.02 0.02) = 0.000% HN GLU- 109 - HA ARG+ 84 19.85 +/- 2.17 0.000% * 0.5301% (0.37 0.02 0.02) = 0.000% HN GLU- 109 - HA SER 85 18.15 +/- 1.97 0.000% * 0.3257% (0.23 0.02 0.02) = 0.000% HN ASN 76 - HA SER 85 15.70 +/- 1.61 0.001% * 0.1409% (0.10 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 18 15.15 +/- 1.41 0.001% * 0.0809% (0.06 0.02 0.02) = 0.000% HN LYS+ 108 - HA ARG+ 84 20.00 +/- 2.30 0.000% * 0.3215% (0.22 0.02 0.02) = 0.000% HN LYS+ 108 - HA SER 85 18.56 +/- 2.10 0.000% * 0.1975% (0.14 0.02 0.02) = 0.000% HN ASN 76 - HA GLU- 18 17.65 +/- 2.39 0.001% * 0.1217% (0.08 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 18 21.09 +/- 1.77 0.000% * 0.2993% (0.21 0.02 0.02) = 0.000% HN ASN 76 - HA LYS+ 108 20.06 +/- 3.16 0.000% * 0.1179% (0.08 0.02 0.02) = 0.000% HN GLU- 50 - HA ARG+ 84 25.29 +/- 2.41 0.000% * 0.5641% (0.39 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 22.00 +/- 4.85 0.000% * 0.0783% (0.05 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 75 25.34 +/- 2.33 0.000% * 0.5382% (0.37 0.02 0.02) = 0.000% HN GLU- 50 - HA SER 85 27.08 +/- 1.87 0.000% * 0.3466% (0.24 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 34.10 +/- 5.22 0.000% * 0.2900% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1006 (8.36, 4.21, 56.81 ppm): 30 chemical-shift based assignments, quality = 0.314, support = 2.96, residual support = 17.8: O HN GLU- 109 - HA GLU- 109 2.63 +/- 0.28 35.821% * 62.0625% (0.47 4.40 26.44) = 67.307% kept O HN LYS+ 108 - HA LYS+ 108 2.59 +/- 0.30 42.647% * 17.6078% (0.14 4.23 24.41) = 22.735% O HN GLU- 109 - HA LYS+ 108 3.04 +/- 0.58 20.319% * 16.1712% (0.13 4.12 9.12) = 9.948% HN LYS+ 108 - HA GLU- 109 5.05 +/- 0.58 1.140% * 0.2995% (0.50 0.02 9.12) = 0.010% HN GLU- 50 - HA LYS+ 44 8.89 +/- 1.52 0.045% * 0.0426% (0.07 0.02 0.02) = 0.000% HN ALA 103 - HA MET 126 16.58 +/- 4.56 0.005% * 0.2400% (0.40 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 109 13.43 +/- 1.69 0.003% * 0.2949% (0.49 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 44 12.20 +/- 1.22 0.005% * 0.0791% (0.13 0.02 0.02) = 0.000% HN LYS+ 108 - HA MET 126 16.98 +/- 4.06 0.002% * 0.2438% (0.40 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 108 13.36 +/- 1.96 0.003% * 0.0820% (0.14 0.02 0.02) = 0.000% HN GLU- 109 - HA MET 126 18.17 +/- 4.39 0.001% * 0.2296% (0.38 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 64 16.46 +/- 1.31 0.001% * 0.2176% (0.36 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 18 15.09 +/- 1.73 0.001% * 0.1067% (0.18 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 109 21.26 +/- 4.32 0.001% * 0.2335% (0.39 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 18 16.99 +/- 2.43 0.001% * 0.1020% (0.17 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 64 15.91 +/- 1.89 0.001% * 0.1171% (0.19 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 18 18.11 +/- 2.50 0.001% * 0.1084% (0.18 0.02 0.02) = 0.000% HN GLY 71 - HA GLU- 18 15.15 +/- 1.41 0.001% * 0.0845% (0.14 0.02 0.02) = 0.000% HN ALA 103 - HA GLU- 64 21.61 +/- 2.71 0.000% * 0.2748% (0.46 0.02 0.02) = 0.000% HN GLY 71 - HA MET 126 25.26 +/- 5.47 0.000% * 0.1901% (0.31 0.02 0.02) = 0.000% HN GLY 71 - HA LYS+ 108 22.00 +/- 4.85 0.000% * 0.0650% (0.11 0.02 0.02) = 0.000% HN ALA 103 - HA LYS+ 44 20.45 +/- 1.48 0.000% * 0.0999% (0.17 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 18 21.09 +/- 1.77 0.000% * 0.0454% (0.08 0.02 0.02) = 0.000% HN LYS+ 108 - HA LYS+ 44 26.26 +/- 3.59 0.000% * 0.1015% (0.17 0.02 0.02) = 0.000% HN GLU- 109 - HA LYS+ 44 25.77 +/- 4.10 0.000% * 0.0956% (0.16 0.02 0.02) = 0.000% HN LYS+ 108 - HA GLU- 64 29.79 +/- 3.33 0.000% * 0.2791% (0.46 0.02 0.02) = 0.000% HN GLU- 109 - HA GLU- 64 30.03 +/- 3.75 0.000% * 0.2629% (0.44 0.02 0.02) = 0.000% HN GLU- 50 - HA GLU- 109 32.07 +/- 5.19 0.000% * 0.1256% (0.21 0.02 0.02) = 0.000% HN GLU- 50 - HA LYS+ 108 34.10 +/- 5.22 0.000% * 0.0349% (0.06 0.02 0.02) = 0.000% HN GLU- 50 - HA MET 126 40.06 +/- 5.57 0.000% * 0.1022% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1007 (8.07, 4.22, 56.74 ppm): 28 chemical-shift based assignments, quality = 0.249, support = 3.34, residual support = 14.4: O HN LYS+ 110 - HA GLU- 109 2.57 +/- 0.41 96.863% * 91.3994% (0.25 3.34 14.36) = 99.992% kept HN LYS+ 110 - HA LYS+ 108 5.93 +/- 0.88 2.595% * 0.2257% (0.10 0.02 0.02) = 0.007% HN CYS 121 - HA GLU- 109 10.99 +/- 2.86 0.107% * 0.5470% (0.25 0.02 0.02) = 0.001% HN CYS 121 - HA LYS+ 108 12.09 +/- 3.04 0.236% * 0.2257% (0.10 0.02 0.02) = 0.001% HN MET 118 - HA LYS+ 108 16.99 +/- 3.93 0.030% * 0.2445% (0.11 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 109 14.86 +/- 3.45 0.012% * 0.5925% (0.27 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 18 14.30 +/- 2.56 0.011% * 0.5992% (0.27 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 109 10.58 +/- 2.17 0.045% * 0.1521% (0.07 0.02 0.02) = 0.000% HN VAL 122 - HA LYS+ 108 11.42 +/- 2.57 0.077% * 0.0627% (0.03 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 18 14.94 +/- 1.88 0.005% * 0.6491% (0.30 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 18 15.67 +/- 2.26 0.004% * 0.5992% (0.27 0.02 0.02) = 0.000% HN CYS 121 - HA MET 126 16.26 +/- 1.03 0.002% * 0.4736% (0.22 0.02 0.02) = 0.000% HN LYS+ 110 - HA MET 126 18.63 +/- 3.63 0.002% * 0.4736% (0.22 0.02 0.02) = 0.000% HN VAL 122 - HA MET 126 13.92 +/- 0.53 0.006% * 0.1317% (0.06 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 18 15.25 +/- 2.42 0.004% * 0.1666% (0.08 0.02 0.02) = 0.000% HN MET 118 - HA MET 126 21.85 +/- 2.54 0.001% * 0.5131% (0.23 0.02 0.02) = 0.000% HN LYS+ 110 - HA LYS+ 44 24.01 +/- 3.84 0.001% * 0.3297% (0.15 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 64 28.79 +/- 3.55 0.000% * 0.4980% (0.23 0.02 0.02) = 0.000% HN CYS 121 - HA LYS+ 44 26.60 +/- 1.57 0.000% * 0.3297% (0.15 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 64 30.37 +/- 2.67 0.000% * 0.4980% (0.23 0.02 0.02) = 0.000% HN MET 118 - HA LYS+ 44 28.00 +/- 1.32 0.000% * 0.3571% (0.16 0.02 0.02) = 0.000% HN VAL 122 - HA LYS+ 44 25.16 +/- 1.68 0.000% * 0.0917% (0.04 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 64 32.88 +/- 2.90 0.000% * 0.5395% (0.25 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 64 28.49 +/- 2.71 0.000% * 0.1385% (0.06 0.02 0.02) = 0.000% HN LYS+ 110 - HA GLU- 56 33.30 +/- 4.64 0.000% * 0.0483% (0.02 0.02 0.02) = 0.000% HN CYS 121 - HA GLU- 56 36.34 +/- 1.96 0.000% * 0.0483% (0.02 0.02 0.02) = 0.000% HN MET 118 - HA GLU- 56 37.39 +/- 2.33 0.000% * 0.0523% (0.02 0.02 0.02) = 0.000% HN VAL 122 - HA GLU- 56 34.93 +/- 2.46 0.000% * 0.0134% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1009 (7.35, 4.28, 56.67 ppm): 16 chemical-shift based assignments, quality = 0.159, support = 2.83, residual support = 31.4: HE22 GLN 102 - HA GLU- 75 4.27 +/- 0.91 98.785% * 92.7110% (0.16 2.83 31.38) = 99.990% kept HE22 GLN 102 - HA ARG+ 84 14.16 +/- 2.79 0.463% * 1.1145% (0.27 0.02 0.02) = 0.006% HE22 GLN 102 - HA SER 85 15.79 +/- 2.40 0.162% * 0.7819% (0.19 0.02 0.02) = 0.001% QE PHE 34 - HA ARG+ 84 15.44 +/- 3.42 0.159% * 0.7274% (0.18 0.02 0.02) = 0.001% QE PHE 34 - HA SER 85 16.06 +/- 3.29 0.131% * 0.5103% (0.12 0.02 0.02) = 0.001% HZ PHE 34 - HA ARG+ 84 17.31 +/- 3.38 0.060% * 0.7274% (0.18 0.02 0.02) = 0.000% HZ PHE 34 - HA SER 85 17.97 +/- 3.27 0.057% * 0.5103% (0.12 0.02 0.02) = 0.000% HE22 GLN 102 - HA LYS+ 108 17.53 +/- 2.35 0.072% * 0.1344% (0.03 0.02 0.02) = 0.000% QE PHE 34 - HA GLU- 75 19.03 +/- 1.10 0.020% * 0.4273% (0.10 0.02 0.02) = 0.000% HZ2 TRP 51 - HA ARG+ 84 24.04 +/- 2.79 0.009% * 0.7274% (0.18 0.02 0.02) = 0.000% HZ PHE 34 - HA GLU- 75 21.50 +/- 1.52 0.010% * 0.4273% (0.10 0.02 0.02) = 0.000% QE PHE 34 - HA LYS+ 108 22.17 +/- 5.05 0.042% * 0.0877% (0.02 0.02 0.02) = 0.000% HZ2 TRP 51 - HA GLU- 75 22.93 +/- 2.60 0.007% * 0.4273% (0.10 0.02 0.02) = 0.000% HZ2 TRP 51 - HA SER 85 25.91 +/- 1.94 0.004% * 0.5103% (0.12 0.02 0.02) = 0.000% HZ PHE 34 - HA LYS+ 108 25.10 +/- 5.36 0.015% * 0.0877% (0.02 0.02 0.02) = 0.000% HZ2 TRP 51 - HA LYS+ 108 32.84 +/- 5.15 0.002% * 0.0877% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1012 (4.80, 4.28, 56.88 ppm): 25 chemical-shift based assignments, quality = 0.135, support = 2.56, residual support = 4.17: HA GLU- 107 - HA LYS+ 108 4.57 +/- 0.17 78.736% * 70.4393% (0.14 2.58 4.20) = 99.399% kept HA LYS+ 113 - HA SER 85 9.66 +/- 2.05 4.893% * 2.5926% (0.65 0.02 0.02) = 0.227% HA MET 97 - HA ARG+ 84 10.04 +/- 2.88 6.565% * 1.0027% (0.25 0.02 0.02) = 0.118% HA PRO 116 - HA SER 85 8.70 +/- 1.12 2.888% * 1.7849% (0.45 0.02 0.02) = 0.092% HA ASP- 115 - HA SER 85 9.03 +/- 1.51 2.511% * 1.2732% (0.32 0.02 0.02) = 0.057% HA LYS+ 113 - HA ARG+ 84 11.98 +/- 2.39 0.964% * 2.7561% (0.69 0.02 0.02) = 0.048% HA MET 97 - HA SER 85 10.30 +/- 2.39 1.629% * 0.9432% (0.24 0.02 0.02) = 0.028% HA ASP- 115 - HA ARG+ 84 12.52 +/- 1.90 0.335% * 1.3535% (0.34 0.02 0.02) = 0.008% HA PRO 116 - HA ARG+ 84 12.48 +/- 1.10 0.226% * 1.8974% (0.47 0.02 0.02) = 0.008% HA ASP- 115 - HA LYS+ 108 17.17 +/- 3.43 0.606% * 0.3168% (0.08 0.02 0.02) = 0.003% HA MET 97 - HA GLU- 75 13.16 +/- 1.10 0.169% * 0.7438% (0.19 0.02 0.02) = 0.002% HA GLU- 107 - HA GLU- 75 16.43 +/- 2.33 0.069% * 1.7305% (0.43 0.02 0.02) = 0.002% HA LYS+ 113 - HA GLU- 75 17.24 +/- 2.94 0.048% * 2.0443% (0.51 0.02 0.02) = 0.002% HA LYS+ 113 - HA LYS+ 108 14.77 +/- 1.91 0.120% * 0.6451% (0.16 0.02 0.02) = 0.001% HA GLU- 107 - HA SER 85 17.89 +/- 1.77 0.029% * 2.1946% (0.55 0.02 0.02) = 0.001% HA GLU- 107 - HA ARG+ 84 19.09 +/- 1.94 0.020% * 2.3330% (0.58 0.02 0.02) = 0.001% HA PRO 116 - HA LYS+ 108 18.35 +/- 3.12 0.072% * 0.4441% (0.11 0.02 0.02) = 0.001% HA MET 97 - HA LYS+ 108 17.22 +/- 3.28 0.082% * 0.2347% (0.06 0.02 0.02) = 0.000% HA ASP- 115 - HA GLU- 75 20.35 +/- 2.83 0.019% * 1.0040% (0.25 0.02 0.02) = 0.000% HA PRO 116 - HA GLU- 75 21.16 +/- 2.37 0.011% * 1.4074% (0.35 0.02 0.02) = 0.000% HA MET 97 - HA GLU- 56 23.13 +/- 1.77 0.006% * 0.3068% (0.08 0.02 0.02) = 0.000% HA LYS+ 113 - HA GLU- 56 28.56 +/- 1.98 0.001% * 0.8434% (0.21 0.02 0.02) = 0.000% HA GLU- 107 - HA GLU- 56 34.90 +/- 5.00 0.001% * 0.7139% (0.18 0.02 0.02) = 0.000% HA ASP- 115 - HA GLU- 56 33.15 +/- 2.59 0.001% * 0.4142% (0.10 0.02 0.02) = 0.000% HA PRO 116 - HA GLU- 56 35.57 +/- 2.51 0.000% * 0.5806% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1014 (4.44, 4.25, 56.86 ppm): 70 chemical-shift based assignments, quality = 0.153, support = 3.06, residual support = 28.8: HA ILE 101 - HA GLU- 75 4.37 +/- 0.84 30.598% * 64.2379% (0.15 3.10 29.11) = 98.816% kept HA GLU- 50 - HA GLU- 56 6.99 +/- 3.64 21.762% * 0.4372% (0.16 0.02 0.02) = 0.478% HA ILE 100 - HA GLU- 75 6.23 +/- 1.74 13.575% * 0.3703% (0.14 0.02 0.02) = 0.253% O HA PRO 86 - HA SER 85 4.36 +/- 0.02 23.948% * 0.1479% (0.06 0.02 1.23) = 0.178% HA CYS 121 - HA LYS+ 108 11.78 +/- 3.09 1.933% * 1.0848% (0.40 0.02 0.02) = 0.105% HA LYS+ 111 - HA GLU- 18 10.17 +/- 2.48 2.307% * 0.3157% (0.12 0.02 0.02) = 0.037% HA LYS+ 111 - HA GLU- 109 6.89 +/- 0.60 1.775% * 0.3220% (0.12 0.02 0.02) = 0.029% HA LYS+ 111 - HA LYS+ 108 9.52 +/- 1.57 0.228% * 1.8492% (0.69 0.02 0.02) = 0.021% HA VAL 99 - HA GLU- 75 8.95 +/- 0.97 0.325% * 0.9418% (0.35 0.02 0.02) = 0.015% HA PRO 86 - HA ARG+ 84 7.08 +/- 0.24 1.281% * 0.2058% (0.08 0.02 0.02) = 0.013% HA LYS+ 66 - HA GLU- 75 11.12 +/- 1.91 0.141% * 0.8752% (0.33 0.02 0.02) = 0.006% HA CYS 121 - HA SER 85 11.90 +/- 2.13 0.251% * 0.4780% (0.18 0.02 0.02) = 0.006% HB THR 24 - HA GLU- 56 11.63 +/- 2.21 0.109% * 1.0424% (0.39 0.02 0.02) = 0.006% HA VAL 99 - HA ARG+ 84 12.24 +/- 1.82 0.162% * 0.6654% (0.25 0.02 0.02) = 0.005% HA LYS+ 111 - HA GLU- 75 14.81 +/- 2.15 0.051% * 1.6053% (0.60 0.02 0.02) = 0.004% HA CYS 121 - HA GLU- 75 15.90 +/- 3.14 0.086% * 0.9418% (0.35 0.02 0.02) = 0.004% HA LYS+ 111 - HA SER 85 11.70 +/- 1.75 0.088% * 0.8148% (0.30 0.02 0.02) = 0.004% HA LYS+ 111 - HA ARG+ 84 13.49 +/- 1.95 0.042% * 1.1342% (0.42 0.02 0.02) = 0.002% HA CYS 121 - HA GLU- 109 10.76 +/- 2.53 0.206% * 0.1889% (0.07 0.02 0.02) = 0.002% HA VAL 99 - HA GLU- 18 10.80 +/- 1.54 0.174% * 0.1852% (0.07 0.02 0.02) = 0.002% HA CYS 121 - HA ARG+ 84 14.11 +/- 2.02 0.046% * 0.6654% (0.25 0.02 0.02) = 0.002% HA ILE 101 - HA ARG+ 84 12.45 +/- 2.24 0.102% * 0.2931% (0.11 0.02 0.02) = 0.002% HA VAL 99 - HA SER 85 13.93 +/- 1.75 0.056% * 0.4780% (0.18 0.02 0.02) = 0.001% HA ILE 100 - HA ARG+ 84 12.86 +/- 2.04 0.101% * 0.2617% (0.10 0.02 0.02) = 0.001% HA THR 24 - HA GLU- 56 12.19 +/- 1.89 0.066% * 0.2957% (0.11 0.02 0.02) = 0.001% HA ILE 100 - HA LYS+ 108 17.46 +/- 3.79 0.025% * 0.4266% (0.16 0.02 0.02) = 0.001% HA ILE 101 - HA SER 85 13.91 +/- 2.04 0.049% * 0.2105% (0.08 0.02 0.02) = 0.001% HA LYS+ 66 - HA ARG+ 84 15.71 +/- 2.19 0.016% * 0.6183% (0.23 0.02 0.02) = 0.000% HA VAL 99 - HA LYS+ 108 18.83 +/- 3.52 0.008% * 1.0848% (0.40 0.02 0.02) = 0.000% HA LYS+ 66 - HA GLU- 56 15.02 +/- 1.33 0.015% * 0.5595% (0.21 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 18 11.23 +/- 1.88 0.138% * 0.0573% (0.02 0.02 0.02) = 0.000% HA ILE 100 - HA SER 85 14.52 +/- 1.97 0.040% * 0.1880% (0.07 0.02 0.02) = 0.000% HA ILE 101 - HA LYS+ 108 16.41 +/- 2.35 0.014% * 0.4778% (0.18 0.02 0.02) = 0.000% HB THR 24 - HA LYS+ 108 30.77 +/- 6.62 0.003% * 1.8782% (0.70 0.02 0.02) = 0.000% HA CYS 121 - HA GLU- 18 15.08 +/- 2.27 0.031% * 0.1852% (0.07 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 75 20.52 +/- 2.84 0.003% * 1.6305% (0.61 0.02 0.02) = 0.000% HA VAL 99 - HA GLU- 109 17.52 +/- 3.38 0.023% * 0.1889% (0.07 0.02 0.02) = 0.000% HA ILE 100 - HA GLU- 109 16.76 +/- 3.45 0.054% * 0.0743% (0.03 0.02 0.02) = 0.000% HA THR 24 - HA LYS+ 108 30.41 +/- 6.79 0.006% * 0.5328% (0.20 0.02 0.02) = 0.000% HA ILE 100 - HA GLU- 18 13.18 +/- 1.46 0.041% * 0.0728% (0.03 0.02 0.02) = 0.000% HB THR 24 - HA ARG+ 84 22.32 +/- 3.87 0.002% * 1.1520% (0.43 0.02 0.02) = 0.000% HA ILE 101 - HA GLU- 18 14.08 +/- 2.04 0.031% * 0.0816% (0.03 0.02 0.02) = 0.000% HA LYS+ 66 - HA SER 85 18.34 +/- 2.00 0.005% * 0.4442% (0.17 0.02 0.02) = 0.000% HA LYS+ 66 - HA GLU- 18 15.82 +/- 1.71 0.013% * 0.1721% (0.06 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 75 17.99 +/- 2.12 0.007% * 0.2913% (0.11 0.02 0.02) = 0.000% HA ILE 101 - HA GLU- 109 16.02 +/- 2.43 0.021% * 0.0832% (0.03 0.02 0.02) = 0.000% HA VAL 99 - HA GLU- 56 20.34 +/- 2.41 0.003% * 0.6021% (0.22 0.02 0.02) = 0.000% HA THR 24 - HA GLU- 75 21.12 +/- 2.78 0.002% * 0.4625% (0.17 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 109 29.18 +/- 6.03 0.003% * 0.3271% (0.12 0.02 0.02) = 0.000% HA THR 24 - HA ARG+ 84 21.77 +/- 3.77 0.003% * 0.3268% (0.12 0.02 0.02) = 0.000% HB THR 24 - HA SER 85 24.05 +/- 2.73 0.001% * 0.8276% (0.31 0.02 0.02) = 0.000% HA LYS+ 66 - HA LYS+ 108 25.18 +/- 3.24 0.001% * 1.0081% (0.38 0.02 0.02) = 0.000% HB THR 24 - HA GLU- 18 20.49 +/- 1.12 0.002% * 0.3206% (0.12 0.02 0.02) = 0.000% HA THR 24 - HA GLU- 109 28.53 +/- 6.31 0.008% * 0.0928% (0.03 0.02 0.02) = 0.000% HA PRO 86 - HA LYS+ 108 21.17 +/- 2.60 0.002% * 0.3356% (0.12 0.02 0.02) = 0.000% HA ILE 100 - HA GLU- 56 22.93 +/- 2.98 0.001% * 0.2368% (0.09 0.02 0.02) = 0.000% HA THR 24 - HA SER 85 23.25 +/- 2.53 0.001% * 0.2347% (0.09 0.02 0.02) = 0.000% HA GLU- 50 - HA GLU- 75 26.84 +/- 2.23 0.000% * 0.6839% (0.25 0.02 0.02) = 0.000% HA LYS+ 111 - HA GLU- 56 30.30 +/- 2.75 0.000% * 1.0263% (0.38 0.02 0.02) = 0.000% HA THR 24 - HA GLU- 18 19.31 +/- 0.86 0.003% * 0.0909% (0.03 0.02 0.02) = 0.000% HA GLU- 50 - HA ARG+ 84 26.70 +/- 2.44 0.001% * 0.4832% (0.18 0.02 0.02) = 0.000% HA LYS+ 66 - HA GLU- 109 23.97 +/- 3.39 0.001% * 0.1756% (0.07 0.02 0.02) = 0.000% HA GLU- 50 - HA GLU- 18 22.25 +/- 1.93 0.002% * 0.1345% (0.05 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 109 19.04 +/- 1.55 0.004% * 0.0584% (0.02 0.02 0.02) = 0.000% HA ILE 101 - HA GLU- 56 25.04 +/- 2.76 0.001% * 0.2652% (0.10 0.02 0.02) = 0.000% HA GLU- 50 - HA LYS+ 108 35.31 +/- 5.30 0.000% * 0.7877% (0.29 0.02 0.02) = 0.000% HA GLU- 50 - HA SER 85 28.44 +/- 1.88 0.000% * 0.3471% (0.13 0.02 0.02) = 0.000% HA CYS 121 - HA GLU- 56 35.30 +/- 1.97 0.000% * 0.6021% (0.22 0.02 0.02) = 0.000% HA GLU- 50 - HA GLU- 109 33.24 +/- 5.42 0.000% * 0.1372% (0.05 0.02 0.02) = 0.000% HA PRO 86 - HA GLU- 56 31.90 +/- 3.25 0.000% * 0.1862% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.04 A, kept. Peak 1021 (4.26, 4.26, 56.70 ppm): 4 diagonal assignments: HA GLU- 75 - HA GLU- 75 (0.42) kept HA ARG+ 84 - HA ARG+ 84 (0.39) HA SER 85 - HA SER 85 (0.22) HA LYS+ 108 - HA LYS+ 108 (0.12) Peak 1032 (4.22, 4.21, 56.84 ppm): 5 diagonal assignments: HA GLU- 109 - HA GLU- 109 (0.43) kept HA GLU- 18 - HA GLU- 18 (0.12) HA GLU- 64 - HA GLU- 64 (0.11) HA LYS+ 108 - HA LYS+ 108 (0.04) HA LYS+ 44 - HA LYS+ 44 (0.03) Peak 1051 (1.99, 4.25, 56.88 ppm): 78 chemical-shift based assignments, quality = 0.644, support = 3.34, residual support = 24.3: O HB2 LYS+ 108 - HA LYS+ 108 2.73 +/- 0.20 25.204% * 86.3934% (0.65 3.35 24.41) = 99.694% kept O T HB3 GLU- 75 - HA GLU- 75 2.53 +/- 0.14 36.425% * 0.1384% (0.17 0.02 21.10) = 0.231% O HB2 GLU- 18 - HA GLU- 18 2.57 +/- 0.28 36.115% * 0.0293% (0.04 0.02 39.12) = 0.049% HG2 PRO 86 - HA SER 85 4.39 +/- 0.18 1.348% * 0.3095% (0.39 0.02 1.23) = 0.019% HG3 PRO 104 - HA GLU- 75 10.80 +/- 2.40 0.131% * 0.2744% (0.34 0.02 0.02) = 0.002% HB2 GLU- 18 - HA ARG+ 84 11.40 +/- 2.66 0.103% * 0.2863% (0.36 0.02 0.02) = 0.001% HB VAL 105 - HA LYS+ 108 8.89 +/- 1.77 0.071% * 0.3489% (0.44 0.02 0.02) = 0.001% T HB VAL 73 - HA GLU- 75 7.20 +/- 0.81 0.085% * 0.2276% (0.29 0.02 0.02) = 0.001% HG2 PRO 86 - HA ARG+ 84 8.44 +/- 0.41 0.027% * 0.3951% (0.49 0.02 0.02) = 0.000% HB2 GLU- 18 - HA SER 85 10.46 +/- 1.98 0.033% * 0.2243% (0.28 0.02 0.02) = 0.000% HG2 PRO 116 - HA SER 85 8.34 +/- 1.52 0.052% * 0.1316% (0.16 0.02 0.02) = 0.000% HG3 PRO 104 - HA SER 85 9.74 +/- 2.01 0.038% * 0.1752% (0.22 0.02 0.02) = 0.000% HG3 PRO 104 - HA ARG+ 84 10.61 +/- 2.19 0.024% * 0.2237% (0.28 0.02 0.02) = 0.000% HB2 PRO 112 - HA SER 85 9.33 +/- 2.10 0.035% * 0.0949% (0.12 0.02 0.02) = 0.000% HB3 PRO 112 - HA SER 85 9.58 +/- 1.72 0.022% * 0.1185% (0.15 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 11.96 +/- 2.02 0.010% * 0.2365% (0.30 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 75 13.33 +/- 2.32 0.004% * 0.4048% (0.51 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 56 11.52 +/- 1.90 0.007% * 0.1816% (0.23 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 18 7.63 +/- 1.29 0.096% * 0.0124% (0.02 0.02 0.02) = 0.000% HB2 PRO 112 - HA ARG+ 84 11.56 +/- 2.26 0.009% * 0.1212% (0.15 0.02 0.02) = 0.000% HB VAL 105 - HA SER 85 12.32 +/- 1.60 0.004% * 0.2585% (0.32 0.02 0.02) = 0.000% HG2 PRO 116 - HA ARG+ 84 11.92 +/- 1.82 0.006% * 0.1680% (0.21 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 18 7.96 +/- 1.40 0.066% * 0.0155% (0.02 0.02 0.02) = 0.000% HB3 PRO 112 - HA ARG+ 84 11.78 +/- 2.04 0.006% * 0.1513% (0.19 0.02 0.02) = 0.000% HB VAL 105 - HA ARG+ 84 13.65 +/- 1.77 0.002% * 0.3301% (0.41 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 18 10.01 +/- 1.57 0.017% * 0.0405% (0.05 0.02 0.02) = 0.000% HB2 GLU- 18 - HA GLU- 75 17.29 +/- 3.22 0.002% * 0.3511% (0.44 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 75 16.02 +/- 3.04 0.002% * 0.2992% (0.37 0.02 0.02) = 0.000% HB3 GLU- 75 - HA ARG+ 84 12.41 +/- 1.70 0.005% * 0.1128% (0.14 0.02 0.02) = 0.000% HB3 PRO 112 - HA LYS+ 108 13.21 +/- 1.69 0.003% * 0.1599% (0.20 0.02 0.02) = 0.000% T HB VAL 73 - HA ARG+ 84 14.94 +/- 3.08 0.002% * 0.1856% (0.23 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 75 15.63 +/- 3.17 0.002% * 0.1855% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 56 11.93 +/- 1.47 0.005% * 0.0625% (0.08 0.02 0.02) = 0.000% HB2 PRO 112 - HA LYS+ 108 13.42 +/- 1.50 0.002% * 0.1281% (0.16 0.02 0.02) = 0.000% HG2 PRO 116 - HA LYS+ 108 18.56 +/- 3.88 0.002% * 0.1776% (0.22 0.02 0.02) = 0.000% HG2 PRO 86 - HA LYS+ 108 18.62 +/- 2.59 0.001% * 0.4177% (0.52 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 18 11.14 +/- 1.92 0.010% * 0.0229% (0.03 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 75 17.57 +/- 1.97 0.000% * 0.4846% (0.61 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 75 15.72 +/- 2.85 0.001% * 0.1486% (0.19 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 18 13.07 +/- 2.80 0.005% * 0.0338% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 75 19.24 +/- 2.32 0.000% * 0.5985% (0.75 0.02 0.02) = 0.000% HB3 GLU- 75 - HA SER 85 14.34 +/- 1.50 0.001% * 0.0884% (0.11 0.02 0.02) = 0.000% HB3 PRO 31 - HA ARG+ 84 15.87 +/- 2.68 0.001% * 0.0840% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 75 15.49 +/- 1.33 0.001% * 0.1030% (0.13 0.02 0.02) = 0.000% T HB VAL 73 - HA SER 85 17.62 +/- 2.75 0.001% * 0.1454% (0.18 0.02 0.02) = 0.000% HB2 GLU- 18 - HA LYS+ 108 19.26 +/- 2.37 0.000% * 0.3027% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA SER 85 20.12 +/- 1.98 0.000% * 0.3823% (0.48 0.02 0.02) = 0.000% T HB VAL 73 - HA LYS+ 108 21.53 +/- 4.23 0.000% * 0.1962% (0.25 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 18 12.40 +/- 1.46 0.004% * 0.0172% (0.02 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA LYS+ 108 17.84 +/- 2.63 0.001% * 0.1193% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA ARG+ 84 21.64 +/- 2.06 0.000% * 0.4880% (0.61 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 56 15.72 +/- 2.03 0.001% * 0.0625% (0.08 0.02 0.02) = 0.000% HG2 GLU- 64 - HA ARG+ 84 20.91 +/- 2.60 0.000% * 0.2440% (0.31 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 18 11.40 +/- 0.64 0.005% * 0.0086% (0.01 0.02 0.02) = 0.000% HB3 PRO 31 - HA GLU- 75 17.46 +/- 0.91 0.000% * 0.1030% (0.13 0.02 0.02) = 0.000% HB3 PRO 31 - HA SER 85 17.32 +/- 2.53 0.001% * 0.0658% (0.08 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 75 20.40 +/- 2.25 0.000% * 0.2060% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA ARG+ 84 17.68 +/- 1.71 0.000% * 0.0840% (0.11 0.02 0.02) = 0.000% HG2 GLU- 64 - HA SER 85 23.49 +/- 2.65 0.000% * 0.1911% (0.24 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 18 15.46 +/- 2.18 0.001% * 0.0116% (0.01 0.02 0.02) = 0.000% HB2 GLU- 18 - HA GLU- 56 23.87 +/- 1.95 0.000% * 0.2132% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 18 19.54 +/- 2.25 0.000% * 0.0500% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA SER 85 19.90 +/- 1.35 0.000% * 0.0658% (0.08 0.02 0.02) = 0.000% HB3 PRO 31 - HA LYS+ 108 24.50 +/- 4.41 0.000% * 0.0888% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA GLU- 18 15.45 +/- 0.87 0.001% * 0.0086% (0.01 0.02 0.02) = 0.000% T HB VAL 73 - HA GLU- 56 25.14 +/- 2.07 0.000% * 0.1382% (0.17 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 18 18.46 +/- 1.64 0.000% * 0.0190% (0.02 0.02 0.02) = 0.000% HG2 GLU- 64 - HA LYS+ 108 30.15 +/- 4.64 0.000% * 0.2579% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 44 - HA LYS+ 108 26.57 +/- 3.95 0.000% * 0.0888% (0.11 0.02 0.02) = 0.000% HG2 GLU- 64 - HA GLU- 18 20.78 +/- 2.00 0.000% * 0.0250% (0.03 0.02 0.02) = 0.000% T HB3 GLU- 75 - HA GLU- 56 25.60 +/- 2.59 0.000% * 0.0840% (0.11 0.02 0.02) = 0.000% HG2 PRO 86 - HA GLU- 56 32.07 +/- 1.99 0.000% * 0.2942% (0.37 0.02 0.02) = 0.000% HB VAL 105 - HA GLU- 56 31.81 +/- 3.51 0.000% * 0.2457% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 36.62 +/- 5.07 0.000% * 0.3634% (0.46 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 29.67 +/- 1.75 0.000% * 0.1666% (0.21 0.02 0.02) = 0.000% HB3 PRO 112 - HA GLU- 56 29.49 +/- 2.86 0.000% * 0.1127% (0.14 0.02 0.02) = 0.000% HB2 PRO 112 - HA GLU- 56 29.38 +/- 3.00 0.000% * 0.0902% (0.11 0.02 0.02) = 0.000% HG2 PRO 116 - HA GLU- 56 34.49 +/- 2.32 0.000% * 0.1251% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1052 (1.96, 4.22, 56.81 ppm): 77 chemical-shift based assignments, quality = 0.419, support = 2.74, residual support = 24.1: O HB3 GLU- 109 - HA GLU- 109 2.72 +/- 0.23 46.630% * 78.6036% (0.46 3.00 26.44) = 91.210% kept O HB2 LYS+ 108 - HA LYS+ 108 2.73 +/- 0.20 45.249% * 7.7834% (0.04 3.35 24.41) = 8.764% HG3 PRO 31 - HA LYS+ 44 4.17 +/- 0.63 5.028% * 0.1393% (0.12 0.02 0.31) = 0.017% HB3 GLU- 109 - HA LYS+ 108 5.73 +/- 0.55 0.649% * 0.2344% (0.21 0.02 9.12) = 0.004% HB2 LYS+ 108 - HA GLU- 109 5.58 +/- 0.61 0.771% * 0.1039% (0.09 0.02 9.12) = 0.002% HB3 LYS+ 55 - HA GLU- 56 5.07 +/- 0.56 1.376% * 0.0429% (0.04 0.02 18.48) = 0.001% HB VAL 122 - HA GLU- 109 10.95 +/- 2.82 0.039% * 0.5252% (0.46 0.02 0.02) = 0.001% HB VAL 122 - HA LYS+ 108 11.91 +/- 3.09 0.028% * 0.2349% (0.21 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 18 8.84 +/- 1.50 0.077% * 0.0772% (0.07 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 109 10.74 +/- 0.96 0.014% * 0.3397% (0.30 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 109 10.02 +/- 0.88 0.021% * 0.1621% (0.14 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 108 11.96 +/- 2.02 0.019% * 0.1519% (0.13 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 18 11.38 +/- 1.39 0.012% * 0.2452% (0.22 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 18 11.14 +/- 1.92 0.016% * 0.1618% (0.14 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 18 11.05 +/- 0.52 0.011% * 0.1912% (0.17 0.02 0.02) = 0.000% HB VAL 122 - HA MET 126 13.31 +/- 0.71 0.003% * 0.3287% (0.29 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA MET 126 20.13 +/- 6.44 0.006% * 0.1730% (0.15 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 109 16.40 +/- 2.50 0.001% * 0.5148% (0.45 0.02 0.02) = 0.000% HB3 GLU- 109 - HA MET 126 19.26 +/- 5.14 0.002% * 0.3280% (0.29 0.02 0.02) = 0.000% HB VAL 122 - HA GLU- 18 15.22 +/- 3.00 0.003% * 0.2501% (0.22 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 64 14.45 +/- 0.79 0.002% * 0.3140% (0.28 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 64 15.94 +/- 2.03 0.002% * 0.2983% (0.26 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 108 12.42 +/- 1.42 0.007% * 0.0725% (0.06 0.02 0.02) = 0.000% HG3 PRO 116 - HA LYS+ 108 18.79 +/- 3.25 0.002% * 0.2302% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 64 16.03 +/- 1.91 0.002% * 0.2983% (0.26 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 18 16.61 +/- 2.41 0.002% * 0.2496% (0.22 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 18 12.54 +/- 1.71 0.006% * 0.0624% (0.05 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA GLU- 109 18.02 +/- 2.98 0.001% * 0.2763% (0.24 0.02 0.02) = 0.000% HB VAL 73 - HA MET 126 22.90 +/- 7.07 0.001% * 0.2387% (0.21 0.02 0.02) = 0.000% HG3 PRO 104 - HA MET 126 17.55 +/- 2.95 0.001% * 0.2127% (0.19 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HA LYS+ 44 14.87 +/- 1.36 0.002% * 0.1324% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA MET 126 17.32 +/- 4.58 0.004% * 0.0651% (0.06 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA GLU- 64 17.53 +/- 2.33 0.001% * 0.2162% (0.19 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA GLU- 18 16.56 +/- 2.36 0.001% * 0.1316% (0.12 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 109 16.69 +/- 2.05 0.001% * 0.1310% (0.11 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 109 22.15 +/- 4.09 0.000% * 0.4014% (0.35 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 109 21.59 +/- 3.53 0.000% * 0.3814% (0.33 0.02 0.02) = 0.000% T HB VAL 73 - HA LYS+ 44 16.68 +/- 0.88 0.001% * 0.1324% (0.12 0.02 0.02) = 0.000% HB2 PRO 116 - HA LYS+ 108 19.00 +/- 3.05 0.002% * 0.0586% (0.05 0.02 0.02) = 0.000% HB2 GLU- 75 - HA LYS+ 108 18.05 +/- 2.92 0.001% * 0.1236% (0.11 0.02 0.02) = 0.000% HB VAL 73 - HA GLU- 18 18.46 +/- 1.64 0.001% * 0.1816% (0.16 0.02 0.02) = 0.000% HG3 PRO 31 - HA GLU- 56 14.78 +/- 1.70 0.002% * 0.0451% (0.04 0.02 0.02) = 0.000% T HB VAL 73 - HA LYS+ 108 21.53 +/- 4.23 0.000% * 0.1706% (0.15 0.02 0.02) = 0.000% HG3 PRO 116 - HA MET 126 23.15 +/- 3.12 0.000% * 0.3222% (0.28 0.02 0.02) = 0.000% T HB2 GLU- 75 - HA LYS+ 44 18.38 +/- 1.23 0.001% * 0.0959% (0.08 0.02 0.02) = 0.000% HG2 PRO 112 - HA MET 126 19.18 +/- 2.58 0.000% * 0.1015% (0.09 0.02 0.02) = 0.000% HG3 PRO 104 - HA LYS+ 44 19.75 +/- 1.31 0.000% * 0.1179% (0.10 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 64 23.34 +/- 1.96 0.000% * 0.2658% (0.23 0.02 0.02) = 0.000% HG3 PRO 31 - HA LYS+ 108 24.19 +/- 3.97 0.000% * 0.1795% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 18 19.54 +/- 2.25 0.000% * 0.0495% (0.04 0.02 0.02) = 0.000% HB3 GLU- 109 - HA LYS+ 44 25.94 +/- 4.30 0.000% * 0.1819% (0.16 0.02 0.02) = 0.000% HG2 PRO 112 - HA LYS+ 44 20.10 +/- 2.26 0.000% * 0.0563% (0.05 0.02 0.02) = 0.000% HB VAL 122 - HA GLU- 64 27.87 +/- 3.25 0.000% * 0.4109% (0.36 0.02 0.02) = 0.000% T HB VAL 122 - HA LYS+ 44 24.54 +/- 2.26 0.000% * 0.1823% (0.16 0.02 0.02) = 0.000% HG3 PRO 116 - HA LYS+ 44 24.31 +/- 1.30 0.000% * 0.1787% (0.16 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 64 30.57 +/- 4.33 0.000% * 0.4099% (0.36 0.02 0.02) = 0.000% HB2 PRO 116 - HA MET 126 23.00 +/- 2.69 0.000% * 0.0820% (0.07 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 64 29.58 +/- 2.94 0.000% * 0.4027% (0.35 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 64 25.18 +/- 2.84 0.000% * 0.1268% (0.11 0.02 0.02) = 0.000% HG3 PRO 31 - HA MET 126 30.07 +/- 4.76 0.000% * 0.2512% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 18 27.17 +/- 1.91 0.000% * 0.1816% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA GLU- 109 37.39 +/- 5.23 0.000% * 0.3814% (0.33 0.02 0.02) = 0.000% T HB VAL 73 - HA GLU- 56 25.14 +/- 2.07 0.000% * 0.0429% (0.04 0.02 0.02) = 0.000% T HB2 PRO 116 - HA LYS+ 44 25.62 +/- 1.39 0.000% * 0.0455% (0.04 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 64 30.81 +/- 2.97 0.000% * 0.1024% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA LYS+ 44 27.69 +/- 3.81 0.000% * 0.0361% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 64 31.22 +/- 3.78 0.000% * 0.0813% (0.07 0.02 0.02) = 0.000% HB2 GLU- 75 - HA GLU- 56 26.83 +/- 2.51 0.000% * 0.0311% (0.03 0.02 0.02) = 0.000% HB3 GLU- 109 - HA GLU- 56 34.90 +/- 5.34 0.000% * 0.0589% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA LYS+ 108 39.15 +/- 5.17 0.000% * 0.1706% (0.15 0.02 0.02) = 0.000% HG3 PRO 104 - HA GLU- 56 29.67 +/- 1.75 0.000% * 0.0382% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA MET 126 45.04 +/- 6.62 0.000% * 0.2387% (0.21 0.02 0.02) = 0.000% HG3 PRO 116 - HA GLU- 56 33.55 +/- 2.38 0.000% * 0.0579% (0.05 0.02 0.02) = 0.000% HB VAL 122 - HA GLU- 56 34.34 +/- 3.00 0.000% * 0.0590% (0.05 0.02 0.02) = 0.000% HG2 PRO 112 - HA GLU- 56 29.90 +/- 2.53 0.000% * 0.0182% (0.02 0.02 0.02) = 0.000% HB2 PRO 116 - HA GLU- 56 34.97 +/- 2.60 0.000% * 0.0147% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA GLU- 56 36.62 +/- 5.07 0.000% * 0.0117% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1053 (1.40, 4.21, 56.79 ppm): 60 chemical-shift based assignments, quality = 0.0528, support = 4.14, residual support = 24.4: O T HG3 LYS+ 108 - HA LYS+ 108 2.47 +/- 0.59 77.830% * 53.5248% (0.05 4.15 24.41) = 99.814% kept HD3 LYS+ 44 - HA LYS+ 44 3.97 +/- 1.05 20.007% * 0.3224% (0.07 0.02 14.14) = 0.155% HG3 LYS+ 108 - HA GLU- 109 5.82 +/- 0.57 0.714% * 0.8415% (0.17 0.02 9.12) = 0.014% QB ALA 42 - HA LYS+ 44 6.41 +/- 0.23 0.411% * 0.7451% (0.15 0.02 0.02) = 0.007% HD3 LYS+ 113 - HA GLU- 18 6.40 +/- 1.16 0.626% * 0.1606% (0.03 0.02 16.30) = 0.002% HD3 LYS+ 44 - HA GLU- 64 9.40 +/- 1.53 0.101% * 0.7768% (0.16 0.02 0.02) = 0.002% T QG2 THR 38 - HA LYS+ 44 8.32 +/- 0.51 0.090% * 0.6878% (0.14 0.02 0.02) = 0.001% HD3 LYS+ 20 - HA GLU- 18 9.16 +/- 0.80 0.046% * 0.9844% (0.20 0.02 0.02) = 0.001% T QG2 THR 39 - HA LYS+ 44 8.44 +/- 0.70 0.063% * 0.3224% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA LYS+ 44 10.81 +/- 0.56 0.022% * 0.8126% (0.17 0.02 0.02) = 0.000% QB ALA 42 - HA GLU- 64 13.04 +/- 1.37 0.006% * 1.7954% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA MET 126 18.00 +/- 5.01 0.008% * 0.6896% (0.14 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 64 13.75 +/- 1.72 0.006% * 0.8927% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA GLU- 109 13.48 +/- 2.27 0.012% * 0.3459% (0.07 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 64 13.89 +/- 2.51 0.005% * 0.7768% (0.16 0.02 0.02) = 0.000% QG2 THR 38 - HA GLU- 18 13.56 +/- 1.43 0.004% * 0.8333% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA GLU- 64 18.62 +/- 2.06 0.002% * 1.9579% (0.40 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 18 13.98 +/- 1.74 0.006% * 0.4488% (0.09 0.02 0.02) = 0.000% QG2 THR 38 - HA GLU- 64 16.07 +/- 1.08 0.001% * 1.6573% (0.34 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 44 13.06 +/- 1.15 0.006% * 0.3705% (0.08 0.02 0.02) = 0.000% T QB ALA 37 - HA LYS+ 44 13.98 +/- 0.52 0.003% * 0.6878% (0.14 0.02 0.02) = 0.000% QG2 THR 38 - HA GLU- 109 21.08 +/- 4.81 0.001% * 1.7953% (0.37 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA GLU- 64 18.50 +/- 6.24 0.004% * 0.4608% (0.09 0.02 0.02) = 0.000% QB ALA 42 - HA GLU- 18 15.98 +/- 0.63 0.002% * 0.9027% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA GLU- 109 21.90 +/- 4.17 0.001% * 2.1209% (0.43 0.02 0.02) = 0.000% QB ALA 37 - HA GLU- 109 23.93 +/- 5.92 0.001% * 1.7953% (0.37 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA MET 126 22.81 +/- 9.62 0.003% * 0.4091% (0.08 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 109 18.92 +/- 2.68 0.001% * 0.9670% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA GLU- 18 16.98 +/- 1.87 0.002% * 0.3906% (0.08 0.02 0.02) = 0.000% QB ALA 42 - HA GLU- 109 23.81 +/- 4.18 0.000% * 1.9448% (0.40 0.02 0.02) = 0.000% QB ALA 37 - HA GLU- 64 20.23 +/- 1.57 0.000% * 1.6573% (0.34 0.02 0.02) = 0.000% QG2 THR 38 - HA LYS+ 108 22.45 +/- 5.08 0.001% * 0.5508% (0.11 0.02 0.02) = 0.000% QB ALA 37 - HA GLU- 18 18.47 +/- 1.00 0.001% * 0.8333% (0.17 0.02 0.02) = 0.000% QB ALA 37 - HA LYS+ 108 24.79 +/- 6.62 0.001% * 0.5508% (0.11 0.02 0.02) = 0.000% HG LEU 74 - HA MET 126 22.77 +/- 5.76 0.001% * 0.7925% (0.16 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 18 16.76 +/- 1.13 0.001% * 0.3906% (0.08 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 109 23.59 +/- 4.63 0.001% * 0.8415% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA LYS+ 108 16.68 +/- 2.52 0.003% * 0.1061% (0.02 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 108 19.60 +/- 2.77 0.001% * 0.2967% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA GLU- 18 17.64 +/- 3.10 0.001% * 0.2317% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA GLU- 18 20.36 +/- 2.69 0.001% * 0.3906% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA GLU- 109 22.03 +/- 4.22 0.000% * 0.4992% (0.10 0.02 0.02) = 0.000% QB ALA 42 - HA LYS+ 108 25.07 +/- 4.26 0.000% * 0.5967% (0.12 0.02 0.02) = 0.000% QB ALA 37 - HA MET 126 27.72 +/- 5.17 0.000% * 1.4713% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA LYS+ 108 24.64 +/- 4.20 0.000% * 0.6507% (0.13 0.02 0.02) = 0.000% T HG2 LYS+ 78 - HA LYS+ 44 20.07 +/- 3.98 0.001% * 0.1912% (0.04 0.02 0.02) = 0.000% QG2 THR 38 - HA MET 126 26.41 +/- 4.15 0.000% * 1.4713% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA GLU- 109 26.52 +/- 3.54 0.000% * 0.8415% (0.17 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 108 24.64 +/- 4.72 0.000% * 0.2582% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA MET 126 26.11 +/- 3.58 0.000% * 0.2835% (0.06 0.02 0.02) = 0.000% QB ALA 42 - HA MET 126 28.83 +/- 4.62 0.000% * 1.5939% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA LYS+ 44 19.17 +/- 1.66 0.001% * 0.1325% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 78 - HA LYS+ 108 22.54 +/- 4.76 0.000% * 0.1531% (0.03 0.02 0.02) = 0.000% QG2 THR 39 - HA MET 126 27.76 +/- 5.20 0.000% * 0.6896% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 20 - HA MET 126 32.40 +/- 4.37 0.000% * 1.7382% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA GLU- 64 26.36 +/- 2.49 0.000% * 0.3194% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA LYS+ 108 28.00 +/- 4.01 0.000% * 0.2582% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA MET 126 32.90 +/- 6.10 0.000% * 0.6896% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 108 - HA GLU- 64 32.33 +/- 3.97 0.000% * 0.7768% (0.16 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HA LYS+ 44 28.58 +/- 4.12 0.000% * 0.3224% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1054 (0.89, 4.23, 56.68 ppm): 84 chemical-shift based assignments, quality = 0.0935, support = 0.771, residual support = 1.58: QG2 VAL 47 - HA LYS+ 44 3.70 +/- 1.31 36.671% * 33.4540% (0.15 1.21 2.49) = 63.567% kept QG1 VAL 47 - HA LYS+ 44 3.69 +/- 1.07 28.571% * 24.2272% (0.13 1.00 2.49) = 35.867% QG2 VAL 105 - HA LYS+ 108 5.99 +/- 1.63 8.308% * 0.4063% (0.11 0.02 0.02) = 0.175% QG2 VAL 105 - HA GLU- 109 5.37 +/- 1.51 5.645% * 0.3750% (0.10 0.02 0.02) = 0.110% HG LEU 74 - HA GLU- 75 4.90 +/- 0.81 8.922% * 0.1559% (0.04 0.02 23.70) = 0.072% QD1 LEU 67 - HA LYS+ 44 6.80 +/- 1.13 1.341% * 0.4367% (0.12 0.02 0.86) = 0.030% HG13 ILE 68 - HA LYS+ 44 6.64 +/- 0.99 1.320% * 0.3856% (0.10 0.02 1.56) = 0.026% QG1 VAL 80 - HA GLU- 18 12.15 +/- 2.79 0.214% * 2.3164% (0.62 0.02 0.02) = 0.026% QG2 VAL 105 - HA GLU- 18 11.52 +/- 2.63 0.222% * 1.8548% (0.49 0.02 0.02) = 0.021% QG2 ILE 100 - HA GLU- 75 5.71 +/- 1.52 4.740% * 0.0733% (0.02 0.02 0.02) = 0.018% QG1 VAL 122 - HA GLU- 109 9.06 +/- 2.48 0.617% * 0.4520% (0.12 0.02 0.02) = 0.014% QG1 VAL 80 - HA GLU- 75 9.66 +/- 2.39 0.709% * 0.2938% (0.08 0.02 0.02) = 0.011% HG13 ILE 68 - HA GLU- 18 9.62 +/- 0.59 0.106% * 1.4050% (0.37 0.02 0.02) = 0.008% QG1 VAL 122 - HA LYS+ 108 9.61 +/- 2.63 0.281% * 0.4897% (0.13 0.02 0.02) = 0.007% QG2 VAL 122 - HA GLU- 109 9.78 +/- 2.50 0.513% * 0.2464% (0.07 0.02 0.02) = 0.007% QG1 VAL 40 - HA LYS+ 44 8.54 +/- 0.50 0.207% * 0.5091% (0.14 0.02 0.02) = 0.005% QG2 VAL 122 - HA LYS+ 108 10.41 +/- 2.58 0.344% * 0.2670% (0.07 0.02 0.02) = 0.005% QG2 VAL 87 - HA GLU- 18 11.76 +/- 2.02 0.046% * 1.4985% (0.40 0.02 0.02) = 0.004% QD1 LEU 67 - HA GLU- 64 8.06 +/- 0.87 0.286% * 0.2341% (0.06 0.02 0.02) = 0.003% QG1 VAL 122 - HA GLU- 18 13.06 +/- 2.65 0.025% * 2.2355% (0.60 0.02 0.02) = 0.003% QG1 VAL 47 - HA GLU- 18 11.71 +/- 0.97 0.026% * 1.7702% (0.47 0.02 0.02) = 0.002% QG2 VAL 47 - HA GLU- 18 12.12 +/- 0.72 0.022% * 2.0093% (0.54 0.02 0.02) = 0.002% QG2 VAL 122 - HA GLU- 18 13.01 +/- 3.12 0.034% * 1.2187% (0.33 0.02 0.02) = 0.002% QG1 VAL 40 - HA GLU- 18 13.00 +/- 1.20 0.020% * 1.8548% (0.49 0.02 0.02) = 0.002% QG2 ILE 100 - HA GLU- 18 11.53 +/- 2.13 0.049% * 0.5776% (0.15 0.02 0.02) = 0.001% QD1 LEU 67 - HA GLU- 75 10.32 +/- 1.19 0.105% * 0.2018% (0.05 0.02 0.02) = 0.001% QG2 VAL 125 - HA LYS+ 108 14.78 +/- 3.59 0.042% * 0.4239% (0.11 0.02 0.02) = 0.001% HG LEU 74 - HA GLU- 18 13.98 +/- 1.74 0.012% * 1.2290% (0.33 0.02 0.02) = 0.001% QG2 VAL 125 - HA GLU- 109 15.07 +/- 3.86 0.037% * 0.3912% (0.10 0.02 0.02) = 0.001% QD1 LEU 67 - HA GLU- 18 14.45 +/- 0.88 0.009% * 1.5911% (0.42 0.02 0.02) = 0.001% QD1 LEU 90 - HA GLU- 18 14.50 +/- 2.36 0.026% * 0.5157% (0.14 0.02 0.02) = 0.001% QG2 ILE 100 - HA GLU- 64 12.45 +/- 2.93 0.137% * 0.0850% (0.02 0.02 0.02) = 0.001% QG1 VAL 122 - HA GLU- 75 11.98 +/- 3.09 0.037% * 0.2835% (0.08 0.02 0.02) = 0.001% QG2 ILE 100 - HA LYS+ 44 11.39 +/- 2.23 0.055% * 0.1585% (0.04 0.02 0.02) = 0.000% QG2 VAL 105 - HA GLU- 75 11.93 +/- 1.66 0.033% * 0.2353% (0.06 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 44 13.06 +/- 1.15 0.017% * 0.3373% (0.09 0.02 0.02) = 0.000% QG2 VAL 122 - HA GLU- 75 12.31 +/- 3.27 0.035% * 0.1546% (0.04 0.02 0.02) = 0.000% QG1 VAL 80 - HA LYS+ 44 16.49 +/- 1.92 0.008% * 0.6358% (0.17 0.02 0.02) = 0.000% QG1 VAL 40 - HA GLU- 109 19.18 +/- 4.47 0.012% * 0.3750% (0.10 0.02 0.02) = 0.000% QG2 VAL 47 - HA GLU- 64 12.37 +/- 1.81 0.014% * 0.2957% (0.08 0.02 0.02) = 0.000% QG1 VAL 40 - HA LYS+ 108 20.13 +/- 4.84 0.010% * 0.4063% (0.11 0.02 0.02) = 0.000% QG1 VAL 40 - HA GLU- 75 13.31 +/- 1.32 0.016% * 0.2353% (0.06 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 64 12.47 +/- 1.51 0.014% * 0.2605% (0.07 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 18 19.89 +/- 3.41 0.002% * 1.9348% (0.52 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 75 16.53 +/- 4.70 0.013% * 0.2454% (0.07 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 64 13.75 +/- 1.72 0.015% * 0.1808% (0.05 0.02 0.02) = 0.000% QG1 VAL 40 - HA GLU- 64 14.19 +/- 1.47 0.010% * 0.2729% (0.07 0.02 0.02) = 0.000% QG1 VAL 80 - HA GLU- 64 17.56 +/- 2.64 0.006% * 0.3408% (0.09 0.02 0.02) = 0.000% HG13 ILE 68 - HA GLU- 109 19.93 +/- 4.02 0.007% * 0.2841% (0.08 0.02 0.02) = 0.000% QG2 ILE 100 - HA LYS+ 108 15.22 +/- 2.97 0.014% * 0.1265% (0.03 0.02 0.02) = 0.000% QG2 VAL 105 - HA LYS+ 44 18.99 +/- 2.68 0.003% * 0.5091% (0.14 0.02 0.02) = 0.000% HG13 ILE 68 - HA GLU- 75 14.10 +/- 1.33 0.008% * 0.1782% (0.05 0.02 0.02) = 0.000% QG1 VAL 80 - HA GLU- 109 18.49 +/- 2.34 0.003% * 0.4683% (0.12 0.02 0.02) = 0.000% QG1 VAL 80 - HA LYS+ 108 19.44 +/- 3.01 0.002% * 0.5075% (0.14 0.02 0.02) = 0.000% QG2 ILE 100 - HA GLU- 109 14.72 +/- 2.61 0.010% * 0.1168% (0.03 0.02 0.02) = 0.000% HG13 ILE 68 - HA GLU- 64 15.38 +/- 0.45 0.005% * 0.2067% (0.06 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 75 17.69 +/- 2.42 0.005% * 0.1901% (0.05 0.02 0.02) = 0.000% HG13 ILE 68 - HA LYS+ 108 21.82 +/- 4.06 0.003% * 0.3078% (0.08 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 44 21.16 +/- 2.05 0.002% * 0.4113% (0.11 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 109 21.56 +/- 4.05 0.002% * 0.3579% (0.10 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 109 18.12 +/- 1.78 0.002% * 0.3030% (0.08 0.02 0.02) = 0.000% QG1 VAL 122 - HA LYS+ 44 20.65 +/- 2.06 0.001% * 0.6136% (0.16 0.02 0.02) = 0.000% QG2 VAL 47 - HA GLU- 75 16.89 +/- 1.94 0.002% * 0.2549% (0.07 0.02 0.02) = 0.000% QD1 LEU 67 - HA GLU- 109 20.94 +/- 3.23 0.002% * 0.3217% (0.09 0.02 0.02) = 0.000% QG2 VAL 47 - HA GLU- 109 21.54 +/- 3.63 0.001% * 0.4063% (0.11 0.02 0.02) = 0.000% HG LEU 74 - HA GLU- 109 18.92 +/- 2.68 0.002% * 0.2485% (0.07 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 108 19.60 +/- 2.77 0.002% * 0.2692% (0.07 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 108 21.74 +/- 3.36 0.002% * 0.3486% (0.09 0.02 0.02) = 0.000% QG1 VAL 47 - HA GLU- 75 16.73 +/- 1.81 0.002% * 0.2245% (0.06 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 109 16.67 +/- 2.55 0.005% * 0.1043% (0.03 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 108 19.90 +/- 2.52 0.001% * 0.3283% (0.09 0.02 0.02) = 0.000% QG2 VAL 122 - HA LYS+ 44 20.57 +/- 2.58 0.001% * 0.3345% (0.09 0.02 0.02) = 0.000% QG2 VAL 105 - HA GLU- 64 22.26 +/- 2.72 0.001% * 0.2729% (0.07 0.02 0.02) = 0.000% QG1 VAL 47 - HA LYS+ 108 23.39 +/- 3.80 0.001% * 0.3878% (0.10 0.02 0.02) = 0.000% QG2 VAL 47 - HA LYS+ 108 23.38 +/- 3.45 0.001% * 0.4402% (0.12 0.02 0.02) = 0.000% QD1 LEU 90 - HA LYS+ 108 18.41 +/- 3.26 0.002% * 0.1130% (0.03 0.02 0.02) = 0.000% QG2 VAL 87 - HA GLU- 64 25.09 +/- 3.62 0.001% * 0.2205% (0.06 0.02 0.02) = 0.000% QG1 VAL 122 - HA GLU- 64 23.29 +/- 2.95 0.001% * 0.3289% (0.09 0.02 0.02) = 0.000% QG2 VAL 125 - HA LYS+ 44 25.68 +/- 3.54 0.000% * 0.5311% (0.14 0.02 0.02) = 0.000% QG2 VAL 122 - HA GLU- 64 23.34 +/- 3.18 0.001% * 0.1793% (0.05 0.02 0.02) = 0.000% QG2 VAL 125 - HA GLU- 64 27.33 +/- 5.07 0.000% * 0.2847% (0.08 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 75 21.00 +/- 2.69 0.001% * 0.0654% (0.02 0.02 0.02) = 0.000% QD1 LEU 90 - HA LYS+ 44 25.44 +/- 2.32 0.000% * 0.1415% (0.04 0.02 0.02) = 0.000% QD1 LEU 90 - HA GLU- 64 29.80 +/- 3.60 0.000% * 0.0759% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.06 A, kept. Not enough quality. Peak unassigned. Peak 1056 (8.09, 3.94, 56.35 ppm): 6 chemical-shift based assignments, quality = 0.027, support = 0.017, residual support = 0.017: HN GLY 26 - HA LYS+ 44 10.64 +/- 0.46 96.601% * 4.3877% (0.03 0.02 0.02) = 84.911% kept HN LYS+ 110 - HA LYS+ 44 24.01 +/- 3.84 1.514% * 25.9608% (0.19 0.02 0.02) = 7.875% HN VAL 122 - HA LYS+ 44 25.16 +/- 1.68 0.609% * 29.9285% (0.22 0.02 0.02) = 3.650% HN CYS 121 - HA LYS+ 44 26.60 +/- 1.57 0.461% * 25.9608% (0.19 0.02 0.02) = 2.396% HN SER 88 - HA LYS+ 44 26.58 +/- 2.21 0.500% * 8.0843% (0.06 0.02 0.02) = 0.810% HN MET 118 - HA LYS+ 44 28.00 +/- 1.32 0.315% * 5.6779% (0.04 0.02 0.02) = 0.358% Distance limit 5.50 A violated in 20 structures by 5.14 A, eliminated. Peak unassigned. Peak 1087 (3.94, 3.94, 56.31 ppm): 1 diagonal assignment: HA LYS+ 44 - HA LYS+ 44 (0.16) kept Peak 1088 (3.71, 4.36, 56.50 ppm): 8 chemical-shift based assignments, quality = 0.108, support = 2.91, residual support = 10.1: O HD2 PRO 52 - HA TRP 51 2.26 +/- 0.27 99.593% * 91.0384% (0.11 2.91 10.06) = 99.993% kept HA ILE 48 - HA TRP 51 6.41 +/- 0.67 0.345% * 1.6521% (0.29 0.02 2.89) = 0.006% HA ILE 48 - HA LYS+ 60 11.61 +/- 0.84 0.007% * 3.8569% (0.67 0.02 0.02) = 0.000% HA SER 27 - HA TRP 51 9.09 +/- 1.25 0.052% * 0.2257% (0.04 0.02 0.02) = 0.000% HD2 PRO 52 - HA LYS+ 60 16.50 +/- 1.99 0.001% * 1.4615% (0.25 0.02 0.02) = 0.000% HA SER 27 - HA LYS+ 60 17.38 +/- 1.99 0.001% * 0.5270% (0.09 0.02 0.02) = 0.000% HA LYS+ 81 - HA LYS+ 60 27.95 +/- 3.51 0.000% * 0.8670% (0.15 0.02 0.02) = 0.000% HA LYS+ 81 - HA TRP 51 28.76 +/- 4.69 0.000% * 0.3714% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1090 (3.28, 4.35, 56.42 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HE3 LYS+ 63 - HA LYS+ 60 10.36 +/- 3.27 20.428% * 27.2871% (0.48 0.02 0.02) = 47.726% HD3 ARG+ 53 - HA TRP 51 7.12 +/- 1.06 71.402% * 6.3077% (0.11 0.02 2.65) = 38.561% HA LEU 23 - HA LYS+ 60 12.94 +/- 3.02 4.626% * 26.5690% (0.47 0.02 0.02) = 10.523% HD3 ARG+ 53 - HA LYS+ 60 17.50 +/- 2.91 0.730% * 27.4696% (0.48 0.02 0.02) = 1.716% HA LEU 23 - HA TRP 51 12.60 +/- 0.94 2.553% * 6.1009% (0.11 0.02 33.31) = 1.334% HE3 LYS+ 63 - HA TRP 51 19.05 +/- 2.70 0.261% * 6.2658% (0.11 0.02 0.02) = 0.140% Peak unassigned. Peak 1091 (2.88, 4.24, 56.44 ppm): 4 chemical-shift based assignments, quality = 0.441, support = 0.0176, residual support = 0.0176: HB2 HIS+ 98 - HA GLU- 18 8.46 +/- 1.57 40.922% * 40.5306% (0.50 0.02 0.02) = 87.839% kept HA1 GLY 58 - HA LYS+ 44 8.00 +/- 0.64 46.405% * 3.9846% (0.05 0.02 0.02) = 9.792% HB2 HIS+ 98 - HA LYS+ 44 10.97 +/- 1.57 12.558% * 3.0818% (0.04 0.02 0.02) = 2.050% HA1 GLY 58 - HA GLU- 18 21.62 +/- 0.85 0.115% * 52.4030% (0.65 0.02 0.02) = 0.319% Distance limit 5.50 A violated in 20 structures by 2.96 A, eliminated. Peak unassigned. Peak 1092 (2.48, 4.25, 56.44 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB VAL 40 - HA GLU- 18 15.54 +/- 1.55 25.405% * 32.8475% (0.67 0.02 0.02) = 37.152% HB3 LYS+ 81 - HA GLU- 18 14.19 +/- 2.85 45.790% * 16.1314% (0.33 0.02 0.02) = 32.885% HG3 PRO 35 - HA GLU- 18 15.69 +/- 1.15 25.653% * 22.7647% (0.47 0.02 0.02) = 25.998% HA1 GLY 58 - HA GLU- 18 21.62 +/- 0.85 3.152% * 28.2564% (0.58 0.02 0.02) = 3.965% Peak unassigned. Peak 1093 (1.79, 4.29, 56.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1094 (1.18, 3.94, 56.30 ppm): 6 chemical-shift based assignments, quality = 0.111, support = 1.56, residual support = 1.55: T HB ILE 68 - HA LYS+ 44 5.66 +/- 0.20 69.002% * 93.6395% (0.11 1.57 1.56) = 99.330% kept HB3 LYS+ 66 - HA LYS+ 44 6.98 +/- 1.34 28.428% * 1.4356% (0.13 0.02 0.02) = 0.627% HG3 PRO 59 - HA LYS+ 44 12.25 +/- 1.49 1.396% * 0.7827% (0.07 0.02 0.02) = 0.017% HB2 LEU 74 - HA LYS+ 44 12.96 +/- 1.32 0.611% * 1.4072% (0.13 0.02 0.02) = 0.013% HG LEU 74 - HA LYS+ 44 13.06 +/- 1.15 0.509% * 1.4446% (0.14 0.02 0.02) = 0.011% T QG2 THR 106 - HA LYS+ 44 21.28 +/- 2.89 0.054% * 1.2904% (0.12 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 11 structures by 0.17 A, eliminated. Peak unassigned. Peak 1095 (0.87, 4.34, 56.53 ppm): 13 chemical-shift based assignments, quality = 0.113, support = 0.0116, residual support = 0.0116: QG2 VAL 47 - HA LYS+ 60 11.73 +/- 1.53 58.839% * 9.4951% (0.20 0.02 0.02) = 57.798% kept QG1 VAL 40 - HA LYS+ 60 14.94 +/- 2.50 18.652% * 10.3778% (0.21 0.02 0.02) = 20.025% QG2 ILE 100 - HA LYS+ 60 16.81 +/- 3.38 13.793% * 11.4692% (0.24 0.02 0.02) = 16.365% HG LEU 74 - HA LYS+ 60 19.68 +/- 2.22 2.863% * 5.9308% (0.12 0.02 0.02) = 1.756% HB ILE 101 - HA LYS+ 60 22.55 +/- 3.83 1.679% * 6.5368% (0.13 0.02 0.02) = 1.135% QG2 VAL 122 - HA LYS+ 60 26.91 +/- 3.95 0.723% * 12.3145% (0.25 0.02 0.02) = 0.921% QG1 VAL 80 - HA LYS+ 60 22.98 +/- 2.51 1.306% * 5.5703% (0.11 0.02 0.02) = 0.753% QG1 VAL 122 - HA LYS+ 60 26.93 +/- 3.64 0.627% * 7.5358% (0.16 0.02 0.02) = 0.489% QG2 VAL 125 - HA LYS+ 60 30.92 +/- 5.34 0.348% * 9.9488% (0.21 0.02 0.02) = 0.358% QG2 VAL 105 - HA LYS+ 60 25.24 +/- 3.67 0.920% * 1.9170% (0.04 0.02 0.02) = 0.182% QD1 LEU 90 - HA LYS+ 60 33.21 +/- 2.98 0.155% * 11.1427% (0.23 0.02 0.02) = 0.178% HG3 LYS+ 117 - HA LYS+ 60 39.13 +/- 3.54 0.051% * 4.6630% (0.10 0.02 0.02) = 0.024% HG2 LYS+ 117 - HA LYS+ 60 39.34 +/- 3.14 0.046% * 3.0981% (0.06 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 20 structures by 6.23 A, eliminated. Peak unassigned. Peak 1096 (0.73, 4.25, 56.49 ppm): 7 chemical-shift based assignments, quality = 0.626, support = 0.0174, residual support = 0.0174: QD1 ILE 68 - HA GLU- 18 7.85 +/- 0.64 71.593% * 25.7776% (0.72 0.02 0.02) = 86.948% kept QG2 ILE 101 - HA GLU- 18 11.22 +/- 2.94 19.757% * 8.0272% (0.22 0.02 0.02) = 7.472% QG2 VAL 40 - HA GLU- 18 14.19 +/- 1.22 2.436% * 22.5599% (0.63 0.02 0.02) = 2.590% HG3 LYS+ 66 - HA GLU- 18 16.01 +/- 2.30 1.356% * 23.3245% (0.65 0.02 0.02) = 1.490% QG2 ILE 48 - HA GLU- 18 15.03 +/- 1.04 1.558% * 10.6921% (0.30 0.02 0.02) = 0.785% HG LEU 74 - HA GLU- 18 13.98 +/- 1.74 2.645% * 4.4718% (0.12 0.02 0.02) = 0.557% HG3 LYS+ 44 - HA GLU- 18 17.36 +/- 0.98 0.654% * 5.1469% (0.14 0.02 0.02) = 0.159% Distance limit 5.50 A violated in 20 structures by 2.35 A, eliminated. Peak unassigned. Peak 1097 (0.73, 3.93, 56.31 ppm): 7 chemical-shift based assignments, quality = 0.0231, support = 2.08, residual support = 11.4: O HG3 LYS+ 44 - HA LYS+ 44 3.34 +/- 0.27 63.832% * 61.2413% (0.03 2.59 14.14) = 80.374% kept QG2 ILE 48 - HA LYS+ 44 3.94 +/- 0.75 31.502% * 29.9126% (0.07 0.49 0.46) = 19.374% QD1 ILE 68 - HA LYS+ 44 5.40 +/- 0.39 3.843% * 2.6963% (0.16 0.02 1.56) = 0.213% QG2 VAL 40 - HA LYS+ 44 7.97 +/- 0.63 0.422% * 2.4235% (0.15 0.02 0.02) = 0.021% HG3 LYS+ 66 - HA LYS+ 44 8.71 +/- 1.19 0.352% * 2.3440% (0.14 0.02 0.02) = 0.017% QG2 ILE 101 - HA LYS+ 44 13.02 +/- 1.69 0.026% * 0.9218% (0.06 0.02 0.02) = 0.000% HG LEU 74 - HA LYS+ 44 13.06 +/- 1.15 0.022% * 0.4605% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1101 (1.85, 4.36, 56.28 ppm): 7 chemical-shift based assignments, quality = 0.363, support = 2.78, residual support = 16.6: HB2 PRO 59 - HA LYS+ 60 4.34 +/- 0.30 81.280% * 95.0336% (0.36 2.79 16.59) = 99.787% kept HB3 PRO 59 - HA LYS+ 60 5.56 +/- 0.16 18.527% * 0.8811% (0.47 0.02 16.59) = 0.211% T HB2 LYS+ 66 - HA LYS+ 60 13.58 +/- 2.06 0.154% * 0.9978% (0.53 0.02 0.02) = 0.002% T HB3 LYS+ 72 - HA LYS+ 60 17.02 +/- 2.21 0.035% * 0.9978% (0.53 0.02 0.02) = 0.000% T HB2 PRO 104 - HA LYS+ 60 28.07 +/- 3.59 0.002% * 0.9737% (0.52 0.02 0.02) = 0.000% HG3 PRO 112 - HA LYS+ 60 29.16 +/- 3.09 0.001% * 0.8811% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA LYS+ 60 39.74 +/- 2.57 0.000% * 0.2348% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1106 (8.97, 0.69, 14.34 ppm): 4 chemical-shift based assignments, quality = 0.324, support = 2.53, residual support = 11.8: HN MET 97 - QD1 ILE 19 5.32 +/- 0.44 18.251% * 89.8889% (0.48 3.71 17.33) = 68.095% kept HN PHE 21 - QD1 ILE 19 4.00 +/- 0.56 77.972% * 9.8519% (0.08 2.51 0.84) = 31.884% HN ARG+ 22 - QD1 ILE 19 6.96 +/- 0.54 2.878% * 0.1445% (0.14 0.02 0.02) = 0.017% HN THR 96 - QD1 ILE 19 8.67 +/- 0.46 0.898% * 0.1147% (0.11 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 4 structures by 0.09 A, kept. Peak 1107 (8.86, 0.73, 14.31 ppm): 2 chemical-shift based assignments, quality = 0.859, support = 5.25, residual support = 35.4: HN ILE 68 - QD1 ILE 68 3.43 +/- 0.64 99.886% * 99.8279% (0.86 5.25 35.44) = 100.000% kept HN ASP- 36 - QD1 ILE 68 12.12 +/- 1.04 0.114% * 0.1721% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1108 (7.34, 0.69, 14.34 ppm): 7 chemical-shift based assignments, quality = 0.385, support = 0.863, residual support = 2.5: QE PHE 34 - QD1 ILE 19 5.23 +/- 0.33 48.641% * 59.9809% (0.54 1.21 3.49) = 71.543% kept HZ PHE 34 - QD1 ILE 19 5.72 +/- 0.48 30.810% * 37.2969% (0.54 0.75 3.49) = 28.179% QD PHE 34 - QD1 ILE 19 6.61 +/- 0.46 12.332% * 0.5835% (0.32 0.02 3.49) = 0.176% HN VAL 47 - QD1 ILE 19 7.69 +/- 0.76 5.657% * 0.5016% (0.27 0.02 0.02) = 0.070% HN ARG+ 84 - QD1 ILE 19 10.46 +/- 1.83 2.133% * 0.4620% (0.25 0.02 0.02) = 0.024% HZ2 TRP 51 - QD1 ILE 19 12.47 +/- 0.98 0.323% * 0.9946% (0.54 0.02 0.02) = 0.008% HE22 GLN 102 - QD1 ILE 19 15.14 +/- 1.45 0.104% * 0.1805% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.04 A, kept. Peak 1110 (4.99, 0.73, 14.26 ppm): 2 chemical-shift based assignments, quality = 0.737, support = 4.03, residual support = 35.4: HA ILE 68 - QD1 ILE 68 2.07 +/- 0.56 99.778% * 99.7790% (0.74 4.03 35.44) = 100.000% kept HA PHE 34 - QD1 ILE 68 9.51 +/- 1.01 0.222% * 0.2210% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1111 (4.88, 0.69, 14.32 ppm): 6 chemical-shift based assignments, quality = 0.59, support = 3.56, residual support = 24.8: HA ILE 19 - QD1 ILE 19 2.92 +/- 0.59 82.158% * 99.0073% (0.59 3.57 24.83) = 99.972% kept HA ILE 19 - QD1 ILE 68 4.48 +/- 0.67 10.802% * 0.1133% (0.12 0.02 1.90) = 0.015% HA SER 69 - QD1 ILE 68 5.16 +/- 0.53 4.956% * 0.1164% (0.12 0.02 5.04) = 0.007% HA SER 69 - QD1 ILE 19 7.99 +/- 1.00 0.605% * 0.5704% (0.61 0.02 0.02) = 0.004% HA THR 96 - QD1 ILE 19 6.92 +/- 0.56 0.936% * 0.1600% (0.17 0.02 0.02) = 0.002% HA THR 96 - QD1 ILE 68 7.69 +/- 0.82 0.543% * 0.0326% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1112 (4.18, 0.73, 14.30 ppm): 5 chemical-shift based assignments, quality = 0.222, support = 0.0153, residual support = 1.19: T HA LYS+ 44 - QD1 ILE 68 5.40 +/- 0.39 84.190% * 11.1768% (0.29 0.02 1.56) = 76.527% kept T HA VAL 73 - QD1 ILE 68 9.19 +/- 1.05 5.375% * 34.0519% (0.88 0.02 0.02) = 14.885% HA ASP- 82 - QD1 ILE 68 10.76 +/- 3.08 9.687% * 9.4887% (0.25 0.02 0.02) = 7.475% HA GLU- 64 - QD1 ILE 68 12.01 +/- 1.02 0.722% * 17.9553% (0.47 0.02 0.02) = 1.054% HA MET 126 - QD1 ILE 68 22.71 +/- 3.69 0.026% * 27.3273% (0.71 0.02 0.02) = 0.058% Distance limit 5.50 A violated in 9 structures by 0.11 A, eliminated. Peak unassigned. Peak 1113 (2.88, 0.73, 14.31 ppm): 2 chemical-shift based assignments, quality = 0.389, support = 1.47, residual support = 5.11: T HB2 HIS+ 98 - QD1 ILE 68 4.36 +/- 1.08 99.333% * 97.8105% (0.39 1.47 5.11) = 99.985% kept T HA1 GLY 58 - QD1 ILE 68 11.43 +/- 1.00 0.667% * 2.1895% (0.64 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1114 (1.67, 0.69, 14.35 ppm): 5 chemical-shift based assignments, quality = 0.208, support = 3.1, residual support = 17.3: HB3 MET 97 - QD1 ILE 19 3.67 +/- 0.30 98.784% * 95.6253% (0.21 3.10 17.33) = 99.991% kept HG3 ARG+ 84 - QD1 ILE 19 11.08 +/- 2.13 0.549% * 0.9977% (0.34 0.02 0.02) = 0.006% HB3 ARG+ 22 - QD1 ILE 19 8.69 +/- 0.52 0.659% * 0.5077% (0.17 0.02 0.02) = 0.004% T HD3 LYS+ 55 - QD1 ILE 19 18.59 +/- 1.80 0.008% * 1.2571% (0.42 0.02 0.02) = 0.000% HB3 MET 126 - QD1 ILE 19 24.95 +/- 3.20 0.001% * 1.6123% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1118 (0.91, 0.73, 14.31 ppm): 13 chemical-shift based assignments, quality = 0.732, support = 4.11, residual support = 35.4: O HG13 ILE 68 - QD1 ILE 68 2.14 +/- 0.01 98.439% * 96.6473% (0.73 4.11 35.44) = 99.995% kept QG1 VAL 47 - QD1 ILE 68 5.69 +/- 1.22 0.698% * 0.3870% (0.60 0.02 0.02) = 0.003% QD1 LEU 67 - QD1 ILE 68 5.86 +/- 0.70 0.351% * 0.4306% (0.67 0.02 32.71) = 0.002% HG LEU 74 - QD1 ILE 68 7.38 +/- 1.13 0.119% * 0.3377% (0.53 0.02 0.02) = 0.000% QG2 VAL 62 - QD1 ILE 68 6.81 +/- 1.09 0.244% * 0.0763% (0.12 0.02 0.02) = 0.000% QG2 VAL 73 - QD1 ILE 68 9.52 +/- 0.91 0.016% * 0.5201% (0.81 0.02 0.02) = 0.000% QD1 LEU 17 - QD1 ILE 68 8.93 +/- 1.12 0.031% * 0.2316% (0.36 0.02 0.02) = 0.000% HG12 ILE 29 - QD1 ILE 68 7.79 +/- 0.97 0.060% * 0.0869% (0.14 0.02 0.02) = 0.000% QG2 VAL 105 - QD1 ILE 68 11.69 +/- 2.37 0.012% * 0.3645% (0.57 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 ILE 68 11.06 +/- 2.49 0.016% * 0.2115% (0.33 0.02 0.02) = 0.000% QG1 VAL 80 - QD1 ILE 68 10.52 +/- 1.41 0.012% * 0.1567% (0.24 0.02 0.02) = 0.000% QG2 VAL 87 - QD1 ILE 68 14.20 +/- 1.46 0.002% * 0.4512% (0.70 0.02 0.02) = 0.000% QG1 VAL 122 - QD1 ILE 68 13.01 +/- 1.70 0.003% * 0.0987% (0.15 0.02 0.02) = 0.000% Distance limit 5.14 A violated in 0 structures by 0.00 A, kept. Peak 1121 (0.73, 0.73, 14.30 ppm): 1 diagonal assignment: QD1 ILE 68 - QD1 ILE 68 (0.89) kept Peak 1125 (0.02, 0.69, 14.33 ppm): 1 chemical-shift based assignment, quality = 0.388, support = 4.58, residual support = 24.8: QG2 ILE 19 - QD1 ILE 19 1.96 +/- 0.16 100.000% *100.0000% (0.39 4.58 24.83) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1126 (8.78, 0.39, 14.01 ppm): 4 chemical-shift based assignments, quality = 0.172, support = 3.32, residual support = 19.8: HN VAL 62 - QD1 ILE 48 4.21 +/- 0.66 99.658% * 94.5741% (0.17 3.32 19.83) = 99.993% kept HN SER 69 - QD1 ILE 48 12.18 +/- 0.94 0.241% * 2.2058% (0.67 0.02 0.02) = 0.006% HN PHE 34 - QD1 ILE 48 14.37 +/- 0.86 0.090% * 0.9396% (0.28 0.02 0.02) = 0.001% HN THR 95 - QD1 ILE 48 20.47 +/- 1.36 0.010% * 2.2805% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1127 (8.44, 4.27, 55.48 ppm): 7 chemical-shift based assignments, quality = 0.119, support = 1.43, residual support = 1.43: HN GLY 92 - HA LEU 90 4.32 +/- 0.95 99.268% * 79.9111% (0.12 1.43 1.43) = 99.976% kept HN GLU- 107 - HA LEU 90 19.33 +/- 3.29 0.341% * 2.0645% (0.22 0.02 0.02) = 0.009% HN LYS+ 113 - HA LEU 90 13.20 +/- 1.73 0.239% * 2.8431% (0.30 0.02 0.02) = 0.009% HN CYS 123 - HA LEU 90 14.54 +/- 2.86 0.138% * 3.4495% (0.37 0.02 0.02) = 0.006% HN LEU 74 - HA LEU 90 24.12 +/- 2.83 0.007% * 4.6357% (0.49 0.02 0.02) = 0.000% HN GLU- 75 - HA LEU 90 24.03 +/- 2.32 0.007% * 3.4495% (0.37 0.02 0.02) = 0.000% HN ARG+ 53 - HA LEU 90 38.78 +/- 3.10 0.000% * 3.6466% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.12 A, kept. Not enough quality. Peak unassigned. Peak 1128 (8.29, 4.29, 55.60 ppm): 4 chemical-shift based assignments, quality = 0.333, support = 4.26, residual support = 15.5: O HN ALA 91 - HA LEU 90 2.27 +/- 0.10 98.529% * 98.9542% (0.33 4.26 15.53) = 99.995% kept HN ASN 89 - HA LEU 90 4.72 +/- 0.48 1.471% * 0.3464% (0.25 0.02 8.48) = 0.005% HN VAL 99 - HA LEU 90 21.56 +/- 2.00 0.000% * 0.1827% (0.13 0.02 0.02) = 0.000% HN ASP- 28 - HA LEU 90 30.00 +/- 2.92 0.000% * 0.5168% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1129 (7.41, 0.40, 14.05 ppm): 2 chemical-shift based assignments, quality = 0.254, support = 1.75, residual support = 5.43: HN THR 61 - QD1 ILE 48 5.16 +/- 0.35 79.337% * 96.9156% (0.26 1.77 5.48) = 99.178% kept HN GLU- 64 - QD1 ILE 48 6.63 +/- 0.84 20.663% * 3.0844% (0.72 0.02 0.02) = 0.822% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1130 (7.31, 0.39, 14.04 ppm): 7 chemical-shift based assignments, quality = 0.531, support = 5.85, residual support = 135.6: HN ILE 48 - QD1 ILE 48 3.70 +/- 0.32 59.162% * 98.4361% (0.53 5.86 135.80) = 99.875% kept HZ2 TRP 51 - QD1 ILE 48 4.27 +/- 0.92 33.883% * 0.1360% (0.22 0.02 2.89) = 0.079% HN VAL 47 - QD1 ILE 48 5.37 +/- 0.59 6.812% * 0.3918% (0.62 0.02 20.13) = 0.046% QD PHE 34 - QD1 ILE 48 12.67 +/- 0.90 0.038% * 0.3553% (0.56 0.02 0.02) = 0.000% QE PHE 34 - QD1 ILE 48 11.66 +/- 1.10 0.066% * 0.1360% (0.22 0.02 0.02) = 0.000% HZ PHE 34 - QD1 ILE 48 13.06 +/- 1.46 0.035% * 0.1360% (0.22 0.02 0.02) = 0.000% HN ARG+ 84 - QD1 ILE 48 18.55 +/- 1.52 0.004% * 0.4087% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1131 (6.37, 4.29, 14.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1132 (4.71, 0.39, 14.05 ppm): 5 chemical-shift based assignments, quality = 0.237, support = 2.28, residual support = 5.47: HA THR 61 - QD1 ILE 48 5.13 +/- 0.31 96.880% * 94.4841% (0.24 2.28 5.48) = 99.928% kept HA PRO 31 - QD1 ILE 48 10.18 +/- 0.80 1.828% * 1.8452% (0.53 0.02 0.02) = 0.037% HA2 GLY 30 - QD1 ILE 48 10.83 +/- 0.83 1.284% * 2.5411% (0.73 0.02 0.02) = 0.036% HA ASN 89 - QD1 ILE 48 28.75 +/- 2.23 0.004% * 0.5316% (0.15 0.02 0.02) = 0.000% HA ASN 119 - QD1 ILE 48 28.80 +/- 2.22 0.003% * 0.5980% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1145 (3.87, 0.39, 14.06 ppm): 10 chemical-shift based assignments, quality = 0.339, support = 5.29, residual support = 135.5: T HA ILE 48 - QD1 ILE 48 3.98 +/- 0.24 74.791% * 94.6514% (0.34 5.30 135.80) = 99.798% kept HA LYS+ 44 - QD1 ILE 48 5.04 +/- 0.74 25.189% * 0.5692% (0.54 0.02 0.46) = 0.202% HB2 SER 85 - QD1 ILE 48 21.15 +/- 1.77 0.004% * 0.8385% (0.80 0.02 0.02) = 0.000% HD2 PRO 86 - QD1 ILE 48 22.32 +/- 1.07 0.002% * 0.5534% (0.53 0.02 0.02) = 0.000% HD3 PRO 86 - QD1 ILE 48 21.59 +/- 0.92 0.003% * 0.3835% (0.36 0.02 0.02) = 0.000% HA VAL 87 - QD1 ILE 48 25.19 +/- 1.55 0.001% * 0.8092% (0.77 0.02 0.02) = 0.000% HD2 PRO 116 - QD1 ILE 48 24.26 +/- 1.36 0.001% * 0.6212% (0.59 0.02 0.02) = 0.000% HB3 SER 77 - QD1 ILE 48 19.69 +/- 1.78 0.006% * 0.1466% (0.14 0.02 0.02) = 0.000% HB3 SER 88 - QD1 ILE 48 27.52 +/- 2.01 0.001% * 0.7420% (0.70 0.02 0.02) = 0.000% HA VAL 125 - QD1 ILE 48 29.95 +/- 4.20 0.001% * 0.6850% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1146 (3.44, 0.39, 14.04 ppm): 8 chemical-shift based assignments, quality = 0.655, support = 3.88, residual support = 17.0: T HA VAL 62 - QD1 ILE 48 3.81 +/- 0.92 57.253% * 80.5280% (0.76 4.52 19.83) = 85.688% kept T HA ILE 48 - QD1 ILE 48 3.98 +/- 0.24 42.215% * 18.2396% (0.15 5.30 135.80) = 14.311% HD3 PRO 31 - QD1 ILE 48 9.01 +/- 0.80 0.404% * 0.0629% (0.14 0.02 0.02) = 0.000% HA THR 39 - QD1 ILE 48 11.64 +/- 0.78 0.072% * 0.2468% (0.53 0.02 0.02) = 0.000% HB2 SER 69 - QD1 ILE 48 14.02 +/- 1.04 0.028% * 0.3116% (0.67 0.02 0.02) = 0.000% HB THR 79 - QD1 ILE 48 20.08 +/- 3.76 0.005% * 0.3222% (0.69 0.02 0.02) = 0.000% HA1 GLY 71 - QD1 ILE 48 15.57 +/- 1.80 0.018% * 0.0711% (0.15 0.02 0.02) = 0.000% HA VAL 80 - QD1 ILE 48 18.87 +/- 1.43 0.004% * 0.2179% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1147 (2.45, 4.23, 55.31 ppm): 4 chemical-shift based assignments, quality = 0.139, support = 1.08, residual support = 5.31: T HG3 GLU- 45 - HA ALA 42 4.49 +/- 1.23 39.141% * 61.4732% (0.27 2.05 10.12) = 52.508% kept T HG2 GLU- 45 - HA ALA 42 4.17 +/- 1.13 57.969% * 37.5222% (0.12 2.79 10.12) = 47.467% HB VAL 40 - HA ALA 42 7.95 +/- 0.23 2.109% * 0.2972% (0.13 0.02 0.02) = 0.014% HA1 GLY 58 - HA ALA 42 9.45 +/- 0.84 0.780% * 0.7074% (0.31 0.02 0.02) = 0.012% Distance limit 5.50 A violated in 2 structures by 0.06 A, kept. Peak 1148 (2.22, 4.23, 55.31 ppm): Eliminated by volume filter. No tentative assignment possible. 14 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 GLU- 50 - HA ALA 42 10.33 +/- 1.30 25.474% * 10.0495% (0.33 0.02 0.02) = 41.168% HA1 GLY 58 - HA ALA 42 9.45 +/- 0.84 41.407% * 4.0188% (0.13 0.02 0.02) = 26.761% HG2 GLU- 56 - HA ALA 42 10.80 +/- 2.87 28.871% * 5.7276% (0.19 0.02 0.02) = 26.592% HB3 PRO 52 - HA ALA 42 16.48 +/- 1.95 1.494% * 10.6709% (0.35 0.02 0.02) = 2.564% HG3 GLU- 18 - HA ALA 42 18.61 +/- 0.66 0.691% * 10.5062% (0.34 0.02 0.02) = 1.168% HG3 GLU- 75 - HA ALA 42 20.18 +/- 1.51 0.443% * 9.0931% (0.30 0.02 0.02) = 0.648% HG3 GLU- 54 - HA ALA 42 17.90 +/- 1.76 0.735% * 4.4756% (0.15 0.02 0.02) = 0.529% HB VAL 80 - HA ALA 42 22.59 +/- 3.05 0.421% * 2.1544% (0.07 0.02 0.02) = 0.146% HB2 LYS+ 113 - HA ALA 42 22.46 +/- 1.38 0.248% * 3.0268% (0.10 0.02 0.02) = 0.120% HG3 GLU- 109 - HA ALA 42 29.81 +/- 5.48 0.073% * 9.0931% (0.30 0.02 0.02) = 0.106% HG3 GLU- 107 - HA ALA 42 29.62 +/- 4.77 0.060% * 10.2981% (0.34 0.02 0.02) = 0.100% HG3 MET 118 - HA ALA 42 32.52 +/- 3.50 0.035% * 10.8864% (0.35 0.02 0.02) = 0.061% HG3 MET 126 - HA ALA 42 36.20 +/- 5.62 0.022% * 8.3197% (0.27 0.02 0.02) = 0.029% HG2 MET 126 - HA ALA 42 35.67 +/- 6.02 0.027% * 1.6797% (0.05 0.02 0.02) = 0.007% Peak unassigned. Peak 1149 (2.05, 0.39, 14.06 ppm): 13 chemical-shift based assignments, quality = 0.78, support = 2.79, residual support = 19.7: HB VAL 62 - QD1 ILE 48 3.52 +/- 0.88 54.899% * 95.7610% (0.78 2.81 19.83) = 99.559% kept HB2 GLU- 45 - QD1 ILE 48 4.45 +/- 1.43 24.937% * 0.6932% (0.80 0.02 0.02) = 0.327% HB3 GLU- 45 - QD1 ILE 48 4.73 +/- 1.14 11.883% * 0.3442% (0.40 0.02 0.02) = 0.077% HG3 ARG+ 53 - QD1 ILE 48 9.79 +/- 2.04 3.685% * 0.2654% (0.30 0.02 0.02) = 0.019% HB2 LYS+ 44 - QD1 ILE 48 5.52 +/- 0.88 4.452% * 0.1966% (0.23 0.02 0.46) = 0.017% HB3 PRO 31 - QD1 ILE 48 9.35 +/- 0.79 0.134% * 0.1966% (0.23 0.02 0.02) = 0.001% HB3 GLU- 75 - QD1 ILE 48 17.34 +/- 1.81 0.004% * 0.4919% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 110 - QD1 ILE 48 22.93 +/- 3.17 0.001% * 0.5663% (0.65 0.02 0.02) = 0.000% HG3 PRO 86 - QD1 ILE 48 23.23 +/- 1.08 0.001% * 0.6825% (0.78 0.02 0.02) = 0.000% HB3 GLU- 107 - QD1 ILE 48 25.82 +/- 4.06 0.001% * 0.4575% (0.53 0.02 0.02) = 0.000% HB2 PRO 112 - QD1 ILE 48 20.66 +/- 2.61 0.001% * 0.1400% (0.16 0.02 0.02) = 0.000% HB3 PRO 112 - QD1 ILE 48 20.75 +/- 2.71 0.001% * 0.1091% (0.13 0.02 0.02) = 0.000% HG2 PRO 116 - QD1 ILE 48 25.13 +/- 1.43 0.000% * 0.0957% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1150 (1.96, 4.28, 55.61 ppm): 11 chemical-shift based assignments, quality = 0.0812, support = 0.976, residual support = 2.08: HB2 PRO 116 - HA LEU 90 3.95 +/- 1.49 86.219% * 66.4648% (0.08 0.99 2.11) = 98.893% kept HG3 PRO 116 - HA LEU 90 5.63 +/- 1.64 12.679% * 4.8026% (0.29 0.02 2.11) = 1.051% HB VAL 122 - HA LEU 90 13.89 +/- 2.49 0.371% * 4.8348% (0.29 0.02 0.02) = 0.031% HG2 PRO 112 - HA LEU 90 12.74 +/- 1.87 0.567% * 1.6528% (0.10 0.02 0.02) = 0.016% HG3 PRO 104 - HA LEU 90 14.92 +/- 1.95 0.109% * 2.9390% (0.18 0.02 0.02) = 0.006% HB3 GLU- 109 - HA LEU 90 18.81 +/- 2.52 0.028% * 4.8026% (0.29 0.02 0.02) = 0.002% HB2 GLU- 75 - HA LEU 90 22.57 +/- 2.82 0.008% * 2.7433% (0.17 0.02 0.02) = 0.000% HG3 PRO 31 - HA LEU 90 25.40 +/- 2.41 0.003% * 3.8800% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 108 - HA LEU 90 21.03 +/- 3.50 0.013% * 0.8486% (0.05 0.02 0.02) = 0.000% T HB VAL 73 - HA LEU 90 26.07 +/- 3.99 0.003% * 3.3284% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 55 - HA LEU 90 41.13 +/- 2.80 0.000% * 3.7031% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.10 A, kept. Not enough quality. Peak unassigned. Peak 1151 (1.74, 0.39, 14.04 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 4.0, residual support = 135.8: O T HB ILE 48 - QD1 ILE 48 2.38 +/- 0.17 99.791% * 98.3108% (0.41 4.00 135.80) = 99.998% kept HB3 GLU- 50 - QD1 ILE 48 7.21 +/- 0.99 0.208% * 0.8838% (0.73 0.02 1.80) = 0.002% HB2 ARG+ 84 - QD1 ILE 48 20.17 +/- 1.84 0.000% * 0.3507% (0.29 0.02 0.02) = 0.000% HB VAL 94 - QD1 ILE 48 22.02 +/- 1.10 0.000% * 0.4548% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1152 (1.59, 4.29, 55.42 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 LEU 17 - HA LEU 90 12.42 +/- 2.27 38.474% * 10.7870% (0.46 0.02 0.02) = 41.567% T HG LEU 17 - HA LEU 90 12.32 +/- 1.82 37.816% * 9.9798% (0.42 0.02 0.02) = 37.799% HG2 LYS+ 110 - HA LEU 90 16.83 +/- 3.15 9.974% * 6.9937% (0.30 0.02 0.02) = 6.986% HG3 LYS+ 110 - HA LEU 90 17.07 +/- 3.16 8.441% * 7.6950% (0.32 0.02 0.02) = 6.505% HB ILE 19 - HA LEU 90 19.08 +/- 2.39 2.759% * 10.7870% (0.46 0.02 0.02) = 2.981% HB3 LYS+ 32 - HA LEU 90 22.75 +/- 3.60 1.132% * 20.4574% (0.86 0.02 0.02) = 2.320% HD3 LYS+ 32 - HA LEU 90 22.16 +/- 3.31 1.332% * 13.2634% (0.56 0.02 0.02) = 1.770% HG3 LYS+ 60 - HA LEU 90 39.59 +/- 3.54 0.037% * 11.6078% (0.49 0.02 0.02) = 0.043% HD3 LYS+ 60 - HA LEU 90 40.44 +/- 3.50 0.035% * 8.4290% (0.36 0.02 0.02) = 0.029% Peak unassigned. Peak 1153 (1.47, 0.39, 14.05 ppm): 4 chemical-shift based assignments, quality = 0.728, support = 0.0181, residual support = 0.0181: HB3 LEU 67 - QD1 ILE 48 8.50 +/- 1.52 81.696% * 49.5797% (0.80 0.02 0.02) = 90.461% kept QB ALA 70 - QD1 ILE 48 11.98 +/- 1.85 12.292% * 28.1322% (0.46 0.02 0.02) = 7.723% HG LEU 74 - QD1 ILE 48 14.25 +/- 1.60 5.938% * 13.5858% (0.22 0.02 0.02) = 1.802% HG LEU 90 - QD1 ILE 48 29.12 +/- 2.31 0.074% * 8.7023% (0.14 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 20 structures by 3.00 A, eliminated. Peak unassigned. Peak 1154 (1.14, 0.40, 14.02 ppm): 7 chemical-shift based assignments, quality = 0.269, support = 0.0187, residual support = 0.0187: HG3 PRO 59 - QD1 ILE 48 5.68 +/- 0.88 96.355% * 9.5585% (0.29 0.02 0.02) = 93.613% kept QB ALA 33 - QD1 ILE 48 12.44 +/- 0.70 1.357% * 19.4204% (0.58 0.02 0.02) = 2.679% HG LEU 74 - QD1 ILE 48 14.25 +/- 1.60 0.716% * 23.1991% (0.70 0.02 0.02) = 1.687% HG3 LYS+ 32 - QD1 ILE 48 14.22 +/- 1.11 0.653% * 19.4204% (0.58 0.02 0.02) = 1.288% QG2 THR 96 - QD1 ILE 48 13.59 +/- 1.41 0.795% * 7.9309% (0.24 0.02 0.02) = 0.641% HD3 LYS+ 111 - QD1 ILE 48 22.47 +/- 3.08 0.034% * 16.8833% (0.51 0.02 0.02) = 0.059% QG2 THR 106 - QD1 ILE 48 20.80 +/- 3.48 0.089% * 3.5874% (0.11 0.02 0.02) = 0.033% Distance limit 5.50 A violated in 13 structures by 0.45 A, eliminated. Peak unassigned. Peak 1155 (0.95, 0.40, 14.04 ppm): 9 chemical-shift based assignments, quality = 0.694, support = 4.52, residual support = 19.8: QG2 VAL 62 - QD1 ILE 48 2.59 +/- 0.75 91.732% * 96.8587% (0.69 4.52 19.83) = 99.958% kept QG2 ILE 29 - QD1 ILE 48 5.10 +/- 0.65 5.996% * 0.4558% (0.74 0.02 2.18) = 0.031% HG12 ILE 29 - QD1 ILE 48 6.67 +/- 1.15 1.476% * 0.4124% (0.67 0.02 2.18) = 0.007% HG3 LYS+ 63 - QD1 ILE 48 7.66 +/- 1.66 0.637% * 0.4839% (0.78 0.02 0.02) = 0.003% HG12 ILE 68 - QD1 ILE 48 9.42 +/- 1.12 0.098% * 0.4558% (0.74 0.02 0.02) = 0.001% QG2 VAL 99 - QD1 ILE 48 10.60 +/- 2.13 0.047% * 0.4839% (0.78 0.02 0.02) = 0.000% HG LEU 74 - QD1 ILE 48 14.25 +/- 1.60 0.009% * 0.3495% (0.57 0.02 0.02) = 0.000% QD1 LEU 17 - QD1 ILE 48 16.23 +/- 1.18 0.003% * 0.2403% (0.39 0.02 0.02) = 0.000% QG1 VAL 105 - QD1 ILE 48 18.61 +/- 2.68 0.002% * 0.2598% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1157 (0.84, 4.28, 55.45 ppm): 13 chemical-shift based assignments, quality = 0.275, support = 2.9, residual support = 13.8: T QD2 LEU 90 - HA LEU 90 2.77 +/- 0.80 65.482% * 89.4348% (0.28 2.90 13.82) = 99.784% kept QD1 LEU 90 - HA LEU 90 3.43 +/- 0.51 31.288% * 0.2875% (0.13 0.02 13.82) = 0.153% T HG3 LYS+ 117 - HA LEU 90 6.66 +/- 1.99 2.068% * 1.0621% (0.48 0.02 0.02) = 0.037% T HG2 LYS+ 117 - HA LEU 90 6.80 +/- 1.69 0.841% * 1.3147% (0.59 0.02 0.02) = 0.019% T QG1 VAL 94 - HA LEU 90 7.54 +/- 1.18 0.276% * 1.1922% (0.53 0.02 0.02) = 0.006% T QD2 LEU 17 - HA LEU 90 10.61 +/- 1.62 0.035% * 0.7992% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 113 - HA LEU 90 14.75 +/- 1.86 0.004% * 1.3147% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 113 - HA LEU 90 14.81 +/- 2.27 0.004% * 0.9958% (0.45 0.02 0.02) = 0.000% HB ILE 101 - HA LEU 90 21.28 +/- 3.17 0.000% * 0.7992% (0.36 0.02 0.02) = 0.000% QD1 ILE 29 - HA LEU 90 24.17 +/- 2.20 0.000% * 1.6273% (0.73 0.02 0.02) = 0.000% QG2 ILE 100 - HA LEU 90 19.92 +/- 2.44 0.001% * 0.2533% (0.11 0.02 0.02) = 0.000% T HG LEU 74 - HA LEU 90 23.45 +/- 2.09 0.000% * 0.6315% (0.28 0.02 0.02) = 0.000% QD2 LEU 67 - HA LEU 90 22.15 +/- 1.89 0.000% * 0.2875% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1158 (0.71, 0.39, 14.05 ppm): 11 chemical-shift based assignments, quality = 0.783, support = 6.61, residual support = 135.8: QG2 ILE 48 - QD1 ILE 48 2.00 +/- 0.25 99.410% * 98.6210% (0.78 6.61 135.80) = 99.999% kept HG2 PRO 59 - QD1 ILE 48 5.71 +/- 0.90 0.472% * 0.1969% (0.52 0.02 0.02) = 0.001% QD1 ILE 68 - QD1 ILE 48 8.42 +/- 0.88 0.032% * 0.1846% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 66 - QD1 ILE 48 8.59 +/- 1.49 0.045% * 0.0846% (0.22 0.02 0.02) = 0.000% QG2 VAL 40 - QD1 ILE 48 9.59 +/- 0.76 0.010% * 0.2542% (0.67 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 48 9.79 +/- 1.41 0.011% * 0.1846% (0.48 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 ILE 48 9.40 +/- 0.75 0.013% * 0.0602% (0.16 0.02 0.02) = 0.000% QG2 ILE 101 - QD1 ILE 48 13.71 +/- 1.93 0.002% * 0.2809% (0.74 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 48 12.26 +/- 0.98 0.003% * 0.0412% (0.11 0.02 0.02) = 0.000% HG LEU 74 - QD1 ILE 48 14.25 +/- 1.60 0.001% * 0.0448% (0.12 0.02 0.02) = 0.000% QG2 VAL 94 - QD1 ILE 48 17.31 +/- 1.02 0.000% * 0.0470% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1160 (0.39, 0.39, 14.04 ppm): 1 diagonal assignment: QD1 ILE 48 - QD1 ILE 48 (0.76) kept Peak 1163 (7.74, 4.23, 55.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1164 (6.79, 4.29, 55.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1174 (6.12, 4.39, 54.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1180 (4.47, 0.80, 12.73 ppm): 9 chemical-shift based assignments, quality = 0.612, support = 1.6, residual support = 13.3: HA ILE 100 - QD1 ILE 100 3.02 +/- 0.70 79.843% * 93.0970% (0.61 1.60 13.31) = 99.751% kept HA ILE 101 - QD1 ILE 100 4.83 +/- 1.08 12.745% * 1.1103% (0.59 0.02 8.45) = 0.190% HA VAL 99 - QD1 ILE 100 5.37 +/- 0.76 5.552% * 0.5973% (0.31 0.02 5.21) = 0.045% HA ASN 76 - QD1 ILE 100 7.89 +/- 1.66 0.717% * 0.8225% (0.43 0.02 0.02) = 0.008% HA SER 77 - QD1 ILE 100 8.95 +/- 2.29 1.064% * 0.4039% (0.21 0.02 0.02) = 0.006% HA LYS+ 32 - QD1 ILE 100 12.09 +/- 1.46 0.040% * 1.3411% (0.71 0.02 0.02) = 0.001% HA PRO 86 - QD1 ILE 100 15.95 +/- 3.15 0.018% * 1.2602% (0.66 0.02 0.02) = 0.000% HA CYS 123 - QD1 ILE 100 15.11 +/- 2.82 0.019% * 0.5452% (0.29 0.02 0.02) = 0.000% HA GLU- 50 - QD1 ILE 100 20.26 +/- 2.05 0.002% * 0.8225% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1196 (0.81, 0.80, 12.76 ppm): 1 diagonal assignment: QD1 ILE 100 - QD1 ILE 100 (0.57) kept Peak 1199 (0.65, 0.81, 12.77 ppm): 1 chemical-shift based assignment, quality = 0.33, support = 0.02, residual support = 0.02: QG1 VAL 62 - QD1 ILE 100 10.29 +/- 2.68 100.000% *100.0000% (0.33 0.02 0.02) = 100.000% kept Distance limit 5.17 A violated in 20 structures by 5.12 A, eliminated. Peak unassigned. Peak 1230 (9.51, 4.09, 53.22 ppm): 2 chemical-shift based assignments, quality = 0.255, support = 2.0, residual support = 13.2: O HN ALA 70 - HA ALA 70 2.73 +/- 0.14 100.000% * 98.3957% (0.25 2.00 13.18) = 100.000% kept HE1 TRP 51 - HA ALA 70 23.83 +/- 1.19 0.000% * 1.6043% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1231 (8.49, 4.22, 53.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1232 (8.38, 4.09, 53.26 ppm): 3 chemical-shift based assignments, quality = 0.369, support = 3.0, residual support = 17.7: O HN GLY 71 - HA ALA 70 3.28 +/- 0.30 99.959% * 99.4922% (0.37 3.00 17.72) = 100.000% kept HN ALA 103 - HA ALA 70 13.65 +/- 1.95 0.031% * 0.1581% (0.09 0.02 0.02) = 0.000% HN LYS+ 108 - HA ALA 70 19.41 +/- 4.49 0.010% * 0.3496% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1233 (6.07, 4.37, 53.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1235 (4.10, 4.09, 53.29 ppm): 1 diagonal assignment: HA ALA 70 - HA ALA 70 (0.63) kept Peak 1237 (1.49, 4.09, 53.26 ppm): 6 chemical-shift based assignments, quality = 0.564, support = 2.3, residual support = 13.2: O T QB ALA 70 - HA ALA 70 2.13 +/- 0.01 99.774% * 98.1947% (0.56 2.30 13.18) = 99.999% kept HB2 LYS+ 72 - HA ALA 70 6.78 +/- 0.92 0.140% * 0.3972% (0.26 0.02 1.71) = 0.001% HG3 LYS+ 72 - HA ALA 70 8.41 +/- 0.76 0.032% * 0.3022% (0.20 0.02 1.71) = 0.000% HB3 LEU 67 - HA ALA 70 9.07 +/- 0.88 0.019% * 0.3972% (0.26 0.02 0.02) = 0.000% HG LEU 74 - HA ALA 70 9.11 +/- 1.42 0.035% * 0.2069% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ALA 70 22.82 +/- 5.05 0.000% * 0.5016% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1238 (1.37, 4.23, 53.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1239 (8.25, 4.24, 52.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1240 (4.32, 4.31, 52.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1241 (4.25, 4.24, 52.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1245 (4.08, 4.25, 53.15 ppm): 6 chemical-shift based assignments, quality = 0.0299, support = 0.0136, residual support = 0.0136: HA VAL 105 - HA ALA 91 14.39 +/- 2.44 81.351% * 6.7081% (0.04 0.02 0.02) = 67.765% kept HA ALA 70 - HA ALA 91 23.28 +/- 4.46 10.197% * 15.8524% (0.10 0.02 0.02) = 20.072% HB3 SER 77 - HA ALA 91 23.23 +/- 3.70 5.903% * 6.4421% (0.04 0.02 0.02) = 4.722% HA LYS+ 44 - HA ALA 91 29.17 +/- 1.61 1.459% * 23.1882% (0.15 0.02 0.02) = 4.202% HA LYS+ 63 - HA ALA 91 34.88 +/- 2.85 0.547% * 29.5340% (0.19 0.02 0.02) = 2.007% HB2 SER 49 - HA ALA 91 35.49 +/- 2.65 0.543% * 18.2751% (0.12 0.02 0.02) = 1.232% Distance limit 5.50 A violated in 20 structures by 8.89 A, eliminated. Peak unassigned. Peak 1246 (3.95, 4.26, 53.19 ppm): 9 chemical-shift based assignments, quality = 0.212, support = 0.0156, residual support = 1.97: HA ALA 93 - HA ALA 91 6.64 +/- 0.65 71.646% * 14.5505% (0.27 0.02 2.52) = 78.123% kept HB3 CYS 121 - HA ALA 91 10.59 +/- 3.26 13.256% * 7.8273% (0.15 0.02 0.02) = 7.776% HA VAL 122 - HA ALA 91 11.32 +/- 3.28 9.938% * 10.0171% (0.19 0.02 0.02) = 7.460% HA1 GLY 114 - HA ALA 91 11.28 +/- 1.42 4.525% * 18.6624% (0.35 0.02 0.02) = 6.328% HB THR 96 - HA ALA 91 15.33 +/- 0.99 0.505% * 4.7475% (0.09 0.02 0.02) = 0.180% HB3 SER 77 - HA ALA 91 23.23 +/- 3.70 0.078% * 16.9107% (0.31 0.02 0.02) = 0.099% HA LYS+ 44 - HA ALA 91 29.17 +/- 1.61 0.013% * 18.3067% (0.34 0.02 0.02) = 0.017% HA LEU 74 - HA ALA 91 25.02 +/- 2.49 0.033% * 5.8765% (0.11 0.02 0.02) = 0.015% HA ILE 48 - HA ALA 91 33.23 +/- 1.71 0.006% * 3.1012% (0.06 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 17 structures by 1.19 A, eliminated. Peak unassigned. Peak 1247 (1.39, 4.32, 52.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1251 (9.57, 4.37, 52.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1253 (8.22, 4.31, 52.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1258 (1.43, 4.38, 52.52 ppm): 10 chemical-shift based assignments, quality = 0.16, support = 1.93, residual support = 13.6: O T QB ALA 37 - HA ALA 37 2.13 +/- 0.01 99.442% * 88.9696% (0.16 1.93 13.57) = 99.994% kept QG2 THR 38 - HA ALA 37 5.39 +/- 0.55 0.530% * 0.9209% (0.16 0.02 7.32) = 0.006% QB ALA 42 - HA ALA 37 8.42 +/- 0.36 0.027% * 0.7917% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 44 - HA ALA 37 16.22 +/- 1.20 0.001% * 1.5386% (0.27 0.02 0.02) = 0.000% T HG3 LYS+ 108 - HA ALA 37 29.53 +/- 7.73 0.000% * 1.5386% (0.27 0.02 0.02) = 0.000% HG LEU 74 - HA ALA 37 18.82 +/- 1.81 0.000% * 0.5931% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 60 - HA ALA 37 23.37 +/- 4.16 0.000% * 1.3024% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 113 - HA ALA 37 24.19 +/- 2.86 0.000% * 1.5943% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 55 - HA ALA 37 27.30 +/- 1.78 0.000% * 1.5697% (0.27 0.02 0.02) = 0.000% HG LEU 90 - HA ALA 37 32.26 +/- 5.07 0.000% * 1.1811% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.11, 4.38, 52.53 ppm): 8 chemical-shift based assignments, quality = 0.0602, support = 0.0158, residual support = 0.0158: QB ALA 33 - HA ALA 37 8.48 +/- 0.70 88.990% * 5.6193% (0.08 0.02 0.02) = 79.027% kept QG2 THR 61 - HA ALA 37 17.59 +/- 2.53 2.046% * 22.3362% (0.30 0.02 0.02) = 7.221% QG2 THR 96 - HA ALA 37 17.69 +/- 0.98 1.207% * 16.3642% (0.22 0.02 0.02) = 3.123% HG LEU 74 - HA ALA 37 18.82 +/- 1.81 0.837% * 22.4342% (0.30 0.02 0.02) = 2.967% HG3 LYS+ 32 - HA ALA 37 15.11 +/- 0.86 3.013% * 5.6193% (0.08 0.02 0.02) = 2.676% QG2 THR 79 - HA ALA 37 21.13 +/- 3.59 1.016% * 15.4799% (0.21 0.02 0.02) = 2.487% QG2 THR 95 - HA ALA 37 17.04 +/- 2.18 1.983% * 4.4598% (0.06 0.02 0.02) = 1.398% HD3 LYS+ 111 - HA ALA 37 23.82 +/- 6.49 0.908% * 7.6871% (0.10 0.02 0.02) = 1.103% Distance limit 5.50 A violated in 20 structures by 2.98 A, eliminated. Peak unassigned. Peak 1261 (6.74, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.179, support = 0.0198, residual support = 0.0198: QE TYR 83 - QD1 ILE 101 5.39 +/- 1.91 98.609% * 53.3284% (0.18 0.02 0.02) = 98.780% kept HZ3 TRP 51 - QD1 ILE 101 16.52 +/- 1.87 1.391% * 46.6716% (0.16 0.02 0.02) = 1.220% Distance limit 5.50 A violated in 8 structures by 0.66 A, eliminated. Peak unassigned. Peak 1262 (4.94, 0.55, 10.95 ppm): 3 chemical-shift based assignments, quality = 0.0828, support = 2.18, residual support = 18.3: HA GLN 102 - QD1 ILE 101 5.25 +/- 0.83 60.489% * 62.1145% (0.11 3.02 25.34) = 72.155% kept HA HIS+ 98 - QD1 ILE 101 5.90 +/- 1.28 38.683% * 37.4737% (0.16 1.28 0.46) = 27.839% HA ALA 33 - QD1 ILE 101 11.72 +/- 1.81 0.827% * 0.4118% (0.11 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 7 structures by 0.21 A, kept. Peak 1268 (4.21, 0.55, 10.94 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ASP- 82 - QD1 ILE 101 8.93 +/- 2.67 36.162% * 12.3151% (0.25 0.02 0.02) = 44.904% T HA LYS+ 110 - QD1 ILE 101 11.07 +/- 2.97 14.972% * 12.8463% (0.26 0.02 0.02) = 19.394% HA GLU- 18 - QD1 ILE 101 10.00 +/- 2.73 24.479% * 6.8952% (0.14 0.02 0.02) = 17.019% HA GLU- 109 - QD1 ILE 101 12.84 +/- 2.89 4.366% * 15.0752% (0.30 0.02 0.02) = 6.637% HA GLU- 64 - QD1 ILE 101 13.86 +/- 2.04 4.540% * 8.0916% (0.16 0.02 0.02) = 3.704% HA ALA 42 - QD1 ILE 101 15.11 +/- 1.76 2.548% * 12.3151% (0.25 0.02 0.02) = 3.164% HA LYS+ 44 - QD1 ILE 101 12.34 +/- 1.69 9.276% * 3.2754% (0.07 0.02 0.02) = 3.063% HA MET 126 - QD1 ILE 101 17.43 +/- 4.24 2.579% * 4.2761% (0.09 0.02 0.02) = 1.112% HB3 SER 49 - QD1 ILE 101 19.29 +/- 1.85 0.465% * 13.3408% (0.27 0.02 0.02) = 0.626% HA SER 49 - QD1 ILE 101 19.12 +/- 1.72 0.477% * 6.3228% (0.13 0.02 0.02) = 0.304% HA GLU- 54 - QD1 ILE 101 23.47 +/- 1.88 0.137% * 5.2462% (0.11 0.02 0.02) = 0.073% Peak unassigned. Peak 1271 (2.07, 0.55, 10.97 ppm): 12 chemical-shift based assignments, quality = 0.337, support = 5.29, residual support = 29.1: HB3 GLU- 75 - QD1 ILE 101 4.50 +/- 0.65 88.271% * 98.0964% (0.34 5.29 29.11) = 99.975% kept HD3 LYS+ 110 - QD1 ILE 101 10.90 +/- 3.28 6.915% * 0.2017% (0.18 0.02 0.02) = 0.016% HB2 LYS+ 110 - QD1 ILE 101 10.43 +/- 3.03 2.921% * 0.1703% (0.15 0.02 0.02) = 0.006% HB2 LEU 43 - QD1 ILE 101 11.37 +/- 1.54 0.646% * 0.1413% (0.13 0.02 0.02) = 0.001% HB3 LYS+ 120 - QD1 ILE 101 14.35 +/- 2.48 0.224% * 0.3594% (0.33 0.02 0.02) = 0.001% HG3 PRO 86 - QD1 ILE 101 12.95 +/- 2.63 0.400% * 0.0922% (0.08 0.02 0.02) = 0.000% HB VAL 62 - QD1 ILE 101 13.53 +/- 2.30 0.280% * 0.0922% (0.08 0.02 0.02) = 0.000% HB2 GLU- 45 - QD1 ILE 101 15.74 +/- 1.85 0.083% * 0.1858% (0.17 0.02 0.02) = 0.000% HB VAL 125 - QD1 ILE 101 16.11 +/- 3.55 0.093% * 0.1279% (0.12 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 ILE 101 16.65 +/- 2.49 0.084% * 0.0632% (0.06 0.02 0.02) = 0.000% HB VAL 87 - QD1 ILE 101 16.54 +/- 2.93 0.075% * 0.0561% (0.05 0.02 0.02) = 0.000% HG3 ARG+ 53 - QD1 ILE 101 23.24 +/- 2.04 0.008% * 0.4134% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1272 (1.63, 0.55, 10.95 ppm): 12 chemical-shift based assignments, quality = 0.315, support = 3.52, residual support = 34.2: O T HG12 ILE 101 - QD1 ILE 101 2.14 +/- 0.02 98.864% * 96.7149% (0.31 3.52 34.19) = 99.995% kept HB ILE 100 - QD1 ILE 101 5.56 +/- 1.03 0.630% * 0.5488% (0.31 0.02 8.45) = 0.004% HB3 MET 97 - QD1 ILE 101 8.23 +/- 1.78 0.079% * 0.2385% (0.14 0.02 0.02) = 0.000% T HG3 ARG+ 84 - QD1 ILE 101 9.76 +/- 2.86 0.139% * 0.1292% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 ILE 101 10.48 +/- 3.04 0.095% * 0.1791% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 ILE 101 10.00 +/- 2.41 0.031% * 0.3985% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 ILE 101 10.69 +/- 3.15 0.054% * 0.1979% (0.11 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 ILE 101 10.38 +/- 1.78 0.014% * 0.5488% (0.31 0.02 0.02) = 0.000% HB3 LEU 17 - QD1 ILE 101 9.58 +/- 2.62 0.066% * 0.1148% (0.07 0.02 0.02) = 0.000% HB3 ARG+ 22 - QD1 ILE 101 11.52 +/- 2.67 0.022% * 0.2824% (0.16 0.02 0.02) = 0.000% HG LEU 23 - QD1 ILE 101 14.03 +/- 2.29 0.003% * 0.5687% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 ILE 101 12.98 +/- 2.17 0.003% * 0.0785% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.27, 0.55, 10.96 ppm): 5 chemical-shift based assignments, quality = 0.29, support = 4.87, residual support = 27.8: T HG LEU 74 - QD1 ILE 101 4.16 +/- 1.19 73.947% * 98.9218% (0.29 4.87 27.84) = 99.882% kept HB3 LEU 74 - QD1 ILE 101 5.19 +/- 1.17 25.391% * 0.3309% (0.24 0.02 27.84) = 0.115% HG2 LYS+ 32 - QD1 ILE 101 11.85 +/- 1.91 0.482% * 0.5104% (0.37 0.02 0.02) = 0.003% QG2 THR 46 - QD1 ILE 101 12.67 +/- 1.19 0.175% * 0.0789% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 55 - QD1 ILE 101 23.49 +/- 2.61 0.005% * 0.1579% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1274 (1.00, 0.55, 10.95 ppm): 3 chemical-shift based assignments, quality = 0.172, support = 3.05, residual support = 17.4: T HG LEU 74 - QD1 ILE 101 4.16 +/- 1.19 37.036% * 73.0544% (0.27 4.87 27.84) = 62.647% kept T QG1 VAL 99 - QD1 ILE 101 3.53 +/- 0.77 60.331% * 26.7298% (0.27 1.80 5.78) = 37.340% HG13 ILE 100 - QD1 ILE 101 6.12 +/- 1.05 2.634% * 0.2158% (0.20 0.02 8.45) = 0.013% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1275 (0.72, 0.55, 10.95 ppm): 8 chemical-shift based assignments, quality = 0.226, support = 2.99, residual support = 31.5: QG2 ILE 101 - QD1 ILE 101 2.41 +/- 0.66 77.573% * 74.9483% (0.25 3.25 34.19) = 92.116% kept HG LEU 74 - QD1 ILE 101 4.16 +/- 1.19 21.937% * 22.6732% (0.05 4.87 27.84) = 7.881% QD1 ILE 68 - QD1 ILE 101 6.82 +/- 1.03 0.275% * 0.4833% (0.26 0.02 0.02) = 0.002% QG2 VAL 40 - QD1 ILE 101 9.41 +/- 1.61 0.052% * 0.5824% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 66 - QD1 ILE 101 9.38 +/- 2.30 0.081% * 0.2706% (0.14 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 101 9.17 +/- 1.75 0.069% * 0.2481% (0.13 0.02 0.02) = 0.000% QG2 ILE 48 - QD1 ILE 101 12.68 +/- 1.74 0.012% * 0.5235% (0.28 0.02 0.02) = 0.000% HG2 PRO 59 - QD1 ILE 101 19.51 +/- 3.65 0.001% * 0.2706% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1276 (0.55, 0.55, 10.95 ppm): 1 diagonal assignment: QD1 ILE 101 - QD1 ILE 101 (0.33) kept Peak 1278 (6.27, 4.28, 10.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1280 (0.93, 0.92, 10.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1281 (5.06, 3.93, 51.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1282 (5.04, 3.84, 51.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1283 (4.85, 3.88, 51.10 ppm): 9 chemical-shift based assignments, quality = 0.462, support = 0.0109, residual support = 0.0109: HA THR 96 - HD2 PRO 116 9.93 +/- 1.24 15.690% * 47.7816% (0.85 0.02 0.02) = 54.307% kept HA THR 96 - HD2 PRO 86 8.68 +/- 1.48 25.602% * 12.6511% (0.23 0.02 0.02) = 23.462% HA THR 96 - HD3 PRO 86 7.76 +/- 1.21 47.478% * 5.3201% (0.09 0.02 0.02) = 18.297% HA ILE 19 - HD2 PRO 116 14.06 +/- 1.08 1.716% * 16.4442% (0.29 0.02 0.02) = 2.044% HA ILE 19 - HD2 PRO 86 12.39 +/- 1.73 3.100% * 4.3539% (0.08 0.02 0.02) = 0.978% HA ILE 19 - HD3 PRO 86 11.58 +/- 1.51 4.618% * 1.8309% (0.03 0.02 0.02) = 0.613% HA SER 69 - HD2 PRO 116 20.32 +/- 2.49 0.213% * 8.4427% (0.15 0.02 0.02) = 0.131% HA SER 69 - HD2 PRO 86 17.24 +/- 2.83 0.652% * 2.2354% (0.04 0.02 0.02) = 0.106% HA SER 69 - HD3 PRO 86 16.24 +/- 2.47 0.929% * 0.9400% (0.02 0.02 0.02) = 0.063% Distance limit 5.50 A violated in 20 structures by 4.43 A, eliminated. Peak unassigned. Peak 1285 (3.86, 3.88, 51.10 ppm): 3 diagonal assignments: HD2 PRO 116 - HD2 PRO 116 (0.33) kept HD2 PRO 86 - HD2 PRO 86 (0.07) HD3 PRO 86 - HD3 PRO 86 (0.06) Peak 1286 (2.04, 3.88, 51.12 ppm): 48 chemical-shift based assignments, quality = 0.255, support = 1.47, residual support = 11.1: O HG3 PRO 86 - HD2 PRO 86 2.47 +/- 0.26 40.850% * 62.6993% (0.26 1.50 11.35) = 98.152% kept O HG2 PRO 116 - HD2 PRO 116 2.51 +/- 0.29 34.009% * 1.1022% (0.34 0.02 4.04) = 1.437% O T HG3 PRO 86 - HD3 PRO 86 2.73 +/- 0.28 23.115% * 0.2981% (0.09 0.02 11.35) = 0.264% HG3 PRO 86 - HD2 PRO 116 5.16 +/- 1.14 1.270% * 2.7781% (0.86 0.02 8.27) = 0.135% HB3 PRO 112 - HD2 PRO 116 8.51 +/- 1.83 0.068% * 1.2074% (0.38 0.02 0.02) = 0.003% HB2 PRO 112 - HD2 PRO 116 8.36 +/- 1.44 0.053% * 1.4295% (0.44 0.02 0.02) = 0.003% HG2 PRO 116 - HD2 PRO 86 6.71 +/- 1.33 0.198% * 0.3317% (0.10 0.02 8.27) = 0.003% HG2 PRO 116 - HD3 PRO 86 6.64 +/- 1.49 0.244% * 0.1183% (0.04 0.02 8.27) = 0.001% HB2 PRO 112 - HD2 PRO 86 9.15 +/- 2.05 0.035% * 0.4302% (0.13 0.02 0.02) = 0.001% HB3 LYS+ 110 - HD2 PRO 116 12.97 +/- 2.38 0.004% * 2.9303% (0.91 0.02 0.02) = 0.000% HB3 PRO 112 - HD2 PRO 86 9.39 +/- 1.75 0.029% * 0.3633% (0.11 0.02 0.02) = 0.000% HB2 PRO 112 - HD3 PRO 86 8.67 +/- 1.72 0.039% * 0.1534% (0.05 0.02 0.02) = 0.000% HB VAL 105 - HD2 PRO 116 12.28 +/- 3.49 0.012% * 0.4531% (0.14 0.02 0.02) = 0.000% HB3 PRO 112 - HD3 PRO 86 8.93 +/- 1.40 0.033% * 0.1295% (0.04 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 116 11.22 +/- 1.22 0.005% * 0.5812% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD2 PRO 86 14.08 +/- 1.90 0.002% * 0.8818% (0.27 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 86 10.91 +/- 1.89 0.008% * 0.1749% (0.05 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 116 18.50 +/- 2.99 0.000% * 2.7781% (0.86 0.02 0.02) = 0.000% HB2 GLU- 18 - HD3 PRO 86 10.43 +/- 1.69 0.012% * 0.0624% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 86 13.53 +/- 1.44 0.002% * 0.3144% (0.10 0.02 0.02) = 0.000% HB VAL 105 - HD2 PRO 86 12.52 +/- 2.06 0.005% * 0.1364% (0.04 0.02 0.02) = 0.000% HB3 GLU- 75 - HD2 PRO 116 19.35 +/- 2.33 0.000% * 1.7658% (0.55 0.02 0.02) = 0.000% HB3 GLU- 75 - HD2 PRO 86 16.36 +/- 1.50 0.000% * 0.5314% (0.17 0.02 0.02) = 0.000% HB VAL 105 - HD3 PRO 86 11.83 +/- 1.70 0.004% * 0.0486% (0.02 0.02 0.02) = 0.000% HB3 GLU- 107 - HD2 PRO 86 19.30 +/- 2.14 0.000% * 0.8360% (0.26 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 116 21.07 +/- 1.61 0.000% * 1.7813% (0.55 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 86 18.90 +/- 2.69 0.000% * 0.5360% (0.17 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 86 15.25 +/- 1.46 0.001% * 0.1895% (0.06 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 86 18.74 +/- 1.65 0.000% * 0.2981% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 116 24.53 +/- 1.37 0.000% * 1.7813% (0.55 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 86 18.14 +/- 2.20 0.000% * 0.1911% (0.06 0.02 0.02) = 0.000% HB VAL 62 - HD2 PRO 116 27.71 +/- 2.29 0.000% * 2.7781% (0.86 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 86 21.88 +/- 1.40 0.000% * 0.5360% (0.17 0.02 0.02) = 0.000% T HB3 GLU- 45 - HD2 PRO 116 29.65 +/- 1.59 0.000% * 2.4530% (0.76 0.02 0.02) = 0.000% HB VAL 62 - HD2 PRO 86 25.03 +/- 2.15 0.000% * 0.8360% (0.26 0.02 0.02) = 0.000% T HB2 GLU- 45 - HD2 PRO 116 29.41 +/- 1.27 0.000% * 2.1325% (0.66 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 86 20.94 +/- 1.12 0.000% * 0.1911% (0.06 0.02 0.02) = 0.000% HB3 GLU- 45 - HD2 PRO 86 27.11 +/- 2.14 0.000% * 0.7382% (0.23 0.02 0.02) = 0.000% HB2 GLU- 45 - HD2 PRO 86 26.80 +/- 1.70 0.000% * 0.6417% (0.20 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 116 28.53 +/- 2.82 0.000% * 0.7323% (0.23 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 86 24.09 +/- 2.18 0.000% * 0.2981% (0.09 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 86 25.66 +/- 2.75 0.000% * 0.2204% (0.07 0.02 0.02) = 0.000% T HB3 GLU- 45 - HD3 PRO 86 26.25 +/- 1.77 0.000% * 0.2632% (0.08 0.02 0.02) = 0.000% T HB2 GLU- 45 - HD3 PRO 86 25.93 +/- 1.40 0.000% * 0.2288% (0.07 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 86 24.67 +/- 2.74 0.000% * 0.0786% (0.02 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 116 33.64 +/- 3.34 0.000% * 0.3975% (0.12 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD2 PRO 86 32.10 +/- 2.84 0.000% * 0.1196% (0.04 0.02 0.02) = 0.000% HG3 ARG+ 53 - HD3 PRO 86 31.55 +/- 2.90 0.000% * 0.0426% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1287 (4.85, 3.83, 51.08 ppm): 9 chemical-shift based assignments, quality = 0.259, support = 0.0128, residual support = 0.0128: HA THR 96 - HD3 PRO 112 7.06 +/- 1.35 51.364% * 20.5023% (0.40 0.02 0.02) = 64.007% kept HA THR 96 - HD3 PRO 116 9.66 +/- 1.09 9.668% * 39.9804% (0.79 0.02 0.02) = 23.494% HA THR 96 - HD3 PRO 86 7.76 +/- 1.21 30.350% * 5.2700% (0.10 0.02 0.02) = 9.722% HA ILE 19 - HD3 PRO 112 11.47 +/- 1.79 2.703% * 7.0560% (0.14 0.02 0.02) = 1.159% HA ILE 19 - HD3 PRO 116 13.68 +/- 1.05 1.212% * 13.7594% (0.27 0.02 0.02) = 1.014% HA ILE 19 - HD3 PRO 86 11.58 +/- 1.51 3.158% * 1.8137% (0.04 0.02 0.02) = 0.348% HA SER 69 - HD3 PRO 112 15.59 +/- 2.48 0.643% * 3.6226% (0.07 0.02 0.02) = 0.142% HA SER 69 - HD3 PRO 116 19.91 +/- 2.44 0.170% * 7.0643% (0.14 0.02 0.02) = 0.073% HA SER 69 - HD3 PRO 86 16.24 +/- 2.47 0.732% * 0.9312% (0.02 0.02 0.02) = 0.041% Distance limit 5.50 A violated in 17 structures by 1.65 A, eliminated. Peak unassigned. Peak 1288 (4.60, 3.80, 50.88 ppm): 2 chemical-shift based assignments, quality = 0.106, support = 0.0133, residual support = 0.0133: HA ASP- 25 - HD3 PRO 112 28.19 +/- 3.15 57.177% * 59.8315% (0.16 0.02 0.02) = 66.541% kept HA ASP- 25 - HD3 PRO 116 29.71 +/- 2.20 42.823% * 40.1685% (0.11 0.02 0.02) = 33.459% Distance limit 5.50 A violated in 20 structures by 22.69 A, eliminated. Peak unassigned. Peak 1296 (3.82, 3.81, 50.96 ppm): 2 diagonal assignments: HD3 PRO 116 - HD3 PRO 116 (0.42) kept HD3 PRO 112 - HD3 PRO 112 (0.21) Peak 1297 (3.80, 3.62, 50.82 ppm): 7 chemical-shift based assignments, quality = 0.131, support = 1.0, residual support = 3.0: O HD3 PRO 112 - HD2 PRO 112 1.75 +/- 0.00 99.988% * 93.5905% (0.13 1.00 3.00) = 100.000% kept HD3 PRO 116 - HD2 PRO 112 9.39 +/- 1.88 0.010% * 0.7279% (0.05 0.02 0.02) = 0.000% HA2 GLY 92 - HD2 PRO 112 11.06 +/- 1.49 0.002% * 0.4318% (0.03 0.02 0.02) = 0.000% HA LYS+ 44 - HD2 PRO 112 20.14 +/- 1.75 0.000% * 0.6881% (0.05 0.02 0.02) = 0.000% HB3 SER 41 - HD2 PRO 112 23.28 +/- 1.80 0.000% * 1.6201% (0.11 0.02 0.02) = 0.000% HA GLU- 45 - HD2 PRO 112 24.52 +/- 1.74 0.000% * 1.5531% (0.11 0.02 0.02) = 0.000% HA ILE 48 - HD2 PRO 112 24.73 +/- 2.16 0.000% * 1.3886% (0.10 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1300 (3.63, 3.80, 50.86 ppm): 4 chemical-shift based assignments, quality = 0.168, support = 1.0, residual support = 3.0: O T HD2 PRO 112 - HD3 PRO 112 1.75 +/- 0.00 99.990% * 95.7543% (0.17 1.00 3.00) = 100.000% kept T HD2 PRO 112 - HD3 PRO 116 9.39 +/- 1.88 0.010% * 1.1404% (0.10 0.02 0.02) = 0.000% HA ILE 48 - HD3 PRO 112 25.38 +/- 2.45 0.000% * 1.9463% (0.17 0.02 0.02) = 0.000% HA ILE 48 - HD3 PRO 116 27.35 +/- 1.50 0.000% * 1.1590% (0.10 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1301 (3.63, 3.62, 50.84 ppm): 1 diagonal assignment: HD2 PRO 112 - HD2 PRO 112 (0.16) kept Peak 1306 (3.47, 3.46, 50.89 ppm): 1 diagonal assignment: HD3 PRO 31 - HD3 PRO 31 (0.21) kept Peak 1310 (2.31, 3.88, 51.09 ppm): Eliminated by volume filter. No tentative assignment possible. 15 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HB3 PRO 86 - HD2 PRO 116 5.29 +/- 1.33 9.423% * 21.0822% (0.82 0.02 8.27) = 40.958% O T HB3 PRO 86 - HD2 PRO 86 4.03 +/- 0.04 15.819% * 5.3272% (0.21 0.02 11.35) = 17.373% T HB2 PRO 86 - HD2 PRO 116 5.13 +/- 0.89 5.857% * 13.0453% (0.51 0.02 8.27) = 15.753% O T HB2 PRO 86 - HD2 PRO 86 3.86 +/- 0.04 20.323% * 3.2964% (0.13 0.02 11.35) = 13.812% O T HB3 PRO 86 - HD3 PRO 86 3.56 +/- 0.13 33.508% * 1.3656% (0.05 0.02 11.35) = 9.434% O T HB2 PRO 86 - HD3 PRO 86 4.09 +/- 0.13 14.808% * 0.8450% (0.03 0.02 11.35) = 2.580% HB2 TYR 83 - HD2 PRO 86 9.95 +/- 0.67 0.078% * 2.6454% (0.10 0.02 0.02) = 0.042% HB2 TYR 83 - HD3 PRO 86 8.83 +/- 0.79 0.172% * 0.6781% (0.03 0.02 0.02) = 0.024% HB2 TYR 83 - HD2 PRO 116 14.19 +/- 1.56 0.010% * 10.4691% (0.41 0.02 0.02) = 0.023% HG3 GLU- 64 - HD2 PRO 116 28.33 +/- 2.32 0.000% * 19.8544% (0.78 0.02 0.02) = 0.001% HG3 GLU- 64 - HD2 PRO 86 25.43 +/- 2.14 0.000% * 5.0170% (0.20 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 116 30.55 +/- 1.69 0.000% * 11.4525% (0.45 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 86 24.44 +/- 2.16 0.000% * 1.2861% (0.05 0.02 0.02) = 0.000% HA1 GLY 58 - HD2 PRO 86 28.11 +/- 1.45 0.000% * 2.8939% (0.11 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 86 27.24 +/- 1.49 0.000% * 0.7418% (0.03 0.02 0.02) = 0.000% Peak unassigned. Peak 1311 (2.30, 3.82, 51.00 ppm): 10 chemical-shift based assignments, quality = 0.34, support = 1.49, residual support = 5.56: HB2 PRO 86 - HD3 PRO 116 5.01 +/- 0.64 50.170% * 64.0353% (0.51 2.22 8.27) = 67.196% kept HB3 PRO 86 - HD3 PRO 116 5.09 +/- 0.92 47.419% * 33.0582% (0.47 1.24 8.27) = 32.787% HB3 PRO 86 - HD3 PRO 112 10.71 +/- 1.72 0.971% * 0.4040% (0.35 0.02 0.02) = 0.008% HB2 PRO 86 - HD3 PRO 112 11.33 +/- 1.66 0.734% * 0.4377% (0.38 0.02 0.02) = 0.007% HB2 TYR 83 - HD3 PRO 112 12.53 +/- 2.19 0.547% * 0.1258% (0.11 0.02 0.02) = 0.001% HB2 TYR 83 - HD3 PRO 116 13.83 +/- 1.92 0.147% * 0.1658% (0.15 0.02 0.02) = 0.001% HG3 GLU- 64 - HD3 PRO 112 24.84 +/- 2.87 0.005% * 0.5034% (0.44 0.02 0.02) = 0.000% HG3 GLU- 64 - HD3 PRO 116 27.95 +/- 2.24 0.002% * 0.6635% (0.58 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 112 27.27 +/- 2.52 0.003% * 0.2616% (0.23 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 PRO 116 30.18 +/- 1.84 0.001% * 0.3447% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.05 A, kept. Peak 1312 (2.02, 3.81, 50.97 ppm): 30 chemical-shift based assignments, quality = 0.458, support = 0.989, residual support = 3.99: O HG2 PRO 116 - HD3 PRO 116 2.70 +/- 0.29 53.892% * 71.1626% (0.46 1.00 4.04) = 98.916% kept T HG2 PRO 86 - HD3 PRO 116 4.40 +/- 1.51 10.508% * 1.0358% (0.34 0.02 8.27) = 0.281% O HB3 PRO 112 - HD3 PRO 112 3.91 +/- 0.21 6.078% * 1.3242% (0.43 0.02 3.00) = 0.208% O HB2 PRO 112 - HD3 PRO 112 3.89 +/- 0.21 6.093% * 1.3125% (0.43 0.02 3.00) = 0.206% HB3 LYS+ 110 - HD3 PRO 112 5.21 +/- 1.75 11.803% * 0.5937% (0.19 0.02 0.02) = 0.181% HB VAL 105 - HD3 PRO 112 5.44 +/- 2.23 3.979% * 1.1061% (0.36 0.02 0.02) = 0.114% T HG3 PRO 86 - HD3 PRO 116 5.00 +/- 1.48 6.579% * 0.3557% (0.12 0.02 8.27) = 0.060% HB3 PRO 112 - HD3 PRO 116 8.41 +/- 1.83 0.602% * 1.4264% (0.46 0.02 0.02) = 0.022% HB2 PRO 112 - HD3 PRO 116 8.15 +/- 1.31 0.142% * 1.4138% (0.46 0.02 0.02) = 0.005% HB2 GLU- 18 - HD3 PRO 112 10.29 +/- 1.93 0.068% * 1.1876% (0.39 0.02 0.02) = 0.002% HG2 PRO 116 - HD3 PRO 112 10.09 +/- 2.59 0.049% * 1.3213% (0.43 0.02 0.02) = 0.002% HG2 PRO 86 - HD3 PRO 112 9.22 +/- 1.73 0.062% * 0.9616% (0.31 0.02 0.02) = 0.002% HB VAL 105 - HD3 PRO 116 12.30 +/- 3.49 0.022% * 1.1914% (0.39 0.02 0.02) = 0.001% HB2 GLU- 18 - HD3 PRO 116 10.87 +/- 1.46 0.020% * 1.2793% (0.42 0.02 0.02) = 0.001% HG3 PRO 86 - HD3 PRO 112 9.94 +/- 2.06 0.065% * 0.3302% (0.11 0.02 0.02) = 0.001% HB3 GLU- 107 - HD3 PRO 112 11.56 +/- 1.47 0.012% * 0.8032% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 110 - HD3 PRO 116 12.97 +/- 2.62 0.013% * 0.6395% (0.21 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 112 13.93 +/- 2.34 0.009% * 0.5277% (0.17 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 112 17.88 +/- 1.94 0.001% * 1.2527% (0.41 0.02 0.02) = 0.000% HB3 GLU- 107 - HD3 PRO 116 18.57 +/- 3.35 0.001% * 0.8652% (0.28 0.02 0.02) = 0.000% HB3 PRO 31 - HD3 PRO 116 20.66 +/- 1.59 0.000% * 1.3493% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 112 20.79 +/- 1.87 0.000% * 1.2527% (0.41 0.02 0.02) = 0.000% HB3 GLU- 75 - HD3 PRO 116 19.09 +/- 2.58 0.001% * 0.5684% (0.18 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 112 25.02 +/- 3.56 0.000% * 1.2527% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD3 PRO 116 24.14 +/- 1.47 0.000% * 1.3493% (0.44 0.02 0.02) = 0.000% HG2 GLU- 64 - HD3 PRO 116 28.17 +/- 2.66 0.000% * 1.3493% (0.44 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 112 26.19 +/- 2.03 0.000% * 1.0120% (0.33 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 112 24.09 +/- 2.04 0.000% * 0.3302% (0.11 0.02 0.02) = 0.000% HB3 GLU- 45 - HD3 PRO 116 29.24 +/- 1.40 0.000% * 1.0901% (0.35 0.02 0.02) = 0.000% HB VAL 62 - HD3 PRO 116 27.34 +/- 2.42 0.000% * 0.3557% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.99, 3.62, 50.80 ppm): 13 chemical-shift based assignments, quality = 0.0796, support = 2.44, residual support = 23.3: O HG3 PRO 104 - HD2 PRO 104 2.41 +/- 0.23 97.942% * 89.9590% (0.08 2.44 23.32) = 99.976% kept HB VAL 105 - HD2 PRO 104 5.40 +/- 0.85 1.459% * 1.2728% (0.14 0.02 7.03) = 0.021% HB3 GLU- 75 - HD2 PRO 104 8.49 +/- 1.97 0.426% * 0.4207% (0.05 0.02 0.02) = 0.002% HB3 PRO 112 - HD2 PRO 104 8.92 +/- 1.29 0.082% * 0.6073% (0.07 0.02 4.94) = 0.001% HB2 PRO 112 - HD2 PRO 104 9.12 +/- 0.99 0.044% * 0.4906% (0.05 0.02 4.94) = 0.000% HG2 PRO 86 - HD2 PRO 104 11.93 +/- 2.00 0.012% * 1.5037% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 104 12.09 +/- 1.71 0.008% * 1.7067% (0.18 0.02 0.02) = 0.000% HB VAL 73 - HD2 PRO 104 12.93 +/- 2.56 0.014% * 0.6073% (0.07 0.02 0.02) = 0.000% HG2 PRO 116 - HD2 PRO 104 13.62 +/- 2.87 0.009% * 0.6712% (0.07 0.02 0.02) = 0.000% HB2 GLU- 18 - HD2 PRO 104 14.16 +/- 1.63 0.003% * 1.1139% (0.12 0.02 0.02) = 0.000% HG2 GLU- 64 - HD2 PRO 104 22.62 +/- 2.88 0.000% * 0.9577% (0.10 0.02 0.02) = 0.000% HB3 PRO 31 - HD2 PRO 104 18.50 +/- 1.36 0.001% * 0.3446% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 44 - HD2 PRO 104 19.55 +/- 1.26 0.000% * 0.3446% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1314 (2.01, 2.01, 9.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1315 (1.96, 3.46, 50.97 ppm): 11 chemical-shift based assignments, quality = 0.356, support = 2.73, residual support = 24.6: O HG3 PRO 31 - HD3 PRO 31 2.33 +/- 0.12 99.994% * 94.6698% (0.36 2.73 24.61) = 100.000% kept HG2 PRO 112 - HD3 PRO 31 15.74 +/- 2.08 0.002% * 0.3112% (0.16 0.02 0.02) = 0.000% HG3 PRO 104 - HD3 PRO 31 16.27 +/- 0.98 0.001% * 0.4695% (0.24 0.02 0.02) = 0.000% HB VAL 73 - HD3 PRO 31 16.91 +/- 0.92 0.001% * 0.5364% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD3 PRO 31 18.59 +/- 1.62 0.001% * 0.6640% (0.34 0.02 0.02) = 0.000% HB2 GLU- 75 - HD3 PRO 31 17.28 +/- 1.29 0.001% * 0.5030% (0.26 0.02 0.02) = 0.000% HG3 PRO 116 - HD3 PRO 31 19.52 +/- 1.42 0.000% * 0.8274% (0.43 0.02 0.02) = 0.000% HB3 GLU- 109 - HD3 PRO 31 22.15 +/- 3.95 0.000% * 0.8128% (0.42 0.02 0.02) = 0.000% HB VAL 122 - HD3 PRO 31 21.01 +/- 2.32 0.000% * 0.8219% (0.42 0.02 0.02) = 0.000% HB2 PRO 116 - HD3 PRO 31 20.85 +/- 1.55 0.000% * 0.2559% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 31 24.48 +/- 3.35 0.000% * 0.1279% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.78, 3.58, 50.95 ppm): 26 chemical-shift based assignments, quality = 0.391, support = 2.25, residual support = 24.6: O HG2 PRO 31 - HD2 PRO 31 2.33 +/- 0.13 99.562% * 86.0899% (0.39 2.25 24.61) = 99.998% kept HB3 LYS+ 44 - HD2 PRO 31 6.87 +/- 1.22 0.321% * 0.4652% (0.24 0.02 0.31) = 0.002% HB2 ARG+ 84 - HD2 PRO 104 12.49 +/- 2.91 0.041% * 0.2249% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD2 PRO 104 12.22 +/- 1.51 0.007% * 0.6894% (0.35 0.02 0.02) = 0.000% HB VAL 94 - HD2 PRO 104 10.38 +/- 1.86 0.030% * 0.1580% (0.08 0.02 0.02) = 0.000% HB3 GLU- 18 - HD2 PRO 31 11.94 +/- 0.59 0.006% * 0.5861% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 113 - HD2 PRO 104 12.61 +/- 1.10 0.005% * 0.7223% (0.37 0.02 0.02) = 0.000% HB3 PRO 116 - HD2 PRO 104 14.39 +/- 2.28 0.004% * 0.9020% (0.46 0.02 0.02) = 0.000% HB3 GLU- 18 - HD2 PRO 104 13.32 +/- 1.65 0.004% * 0.6894% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD2 PRO 104 15.73 +/- 2.63 0.003% * 0.6550% (0.33 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD2 PRO 104 16.07 +/- 2.72 0.003% * 0.7223% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD2 PRO 31 15.02 +/- 1.11 0.002% * 0.7255% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 113 - HD2 PRO 31 14.69 +/- 1.30 0.002% * 0.6141% (0.31 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD2 PRO 31 14.93 +/- 1.50 0.002% * 0.5861% (0.30 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 104 12.43 +/- 1.10 0.006% * 0.1785% (0.09 0.02 0.02) = 0.000% HG2 PRO 31 - HD2 PRO 104 19.20 +/- 1.30 0.000% * 0.9000% (0.46 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD2 PRO 31 17.22 +/- 2.43 0.001% * 0.1912% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD2 PRO 104 20.21 +/- 1.58 0.000% * 0.5471% (0.28 0.02 0.02) = 0.000% HB3 PRO 116 - HD2 PRO 31 23.10 +/- 1.50 0.000% * 0.7669% (0.39 0.02 0.02) = 0.000% HB VAL 94 - HD2 PRO 31 18.02 +/- 1.09 0.001% * 0.1343% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD2 PRO 31 25.34 +/- 3.94 0.000% * 0.5861% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD2 PRO 104 25.46 +/- 2.28 0.000% * 0.8533% (0.44 0.02 0.02) = 0.000% HB2 GLU- 109 - HD2 PRO 31 23.98 +/- 4.59 0.000% * 0.1518% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD2 PRO 31 25.52 +/- 1.97 0.000% * 0.6141% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD2 PRO 31 25.73 +/- 2.05 0.000% * 0.5569% (0.28 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD2 PRO 104 32.14 +/- 1.92 0.000% * 0.6894% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1317 (1.78, 3.46, 50.99 ppm): 12 chemical-shift based assignments, quality = 0.431, support = 3.68, residual support = 24.6: O T HG2 PRO 31 - HD3 PRO 31 2.84 +/- 0.12 98.878% * 95.9498% (0.43 3.68 24.61) = 99.997% kept HB3 LYS+ 44 - HD3 PRO 31 7.13 +/- 1.30 1.057% * 0.2049% (0.17 0.02 0.31) = 0.002% HB3 GLU- 18 - HD3 PRO 31 10.74 +/- 0.56 0.036% * 0.5796% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 113 - HD3 PRO 31 13.45 +/- 1.25 0.011% * 0.3160% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD3 PRO 31 16.48 +/- 1.52 0.003% * 0.5796% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 63 - HD3 PRO 31 15.47 +/- 1.00 0.004% * 0.4361% (0.36 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD3 PRO 31 15.85 +/- 2.26 0.006% * 0.2923% (0.24 0.02 0.02) = 0.000% HB VAL 94 - HD3 PRO 31 16.57 +/- 1.09 0.003% * 0.2254% (0.19 0.02 0.02) = 0.000% HB3 PRO 116 - HD3 PRO 31 21.77 +/- 1.38 0.001% * 0.5386% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD3 PRO 31 23.99 +/- 3.70 0.001% * 0.2923% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD3 PRO 31 24.24 +/- 1.89 0.000% * 0.3160% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD3 PRO 31 24.42 +/- 1.98 0.000% * 0.2693% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1320 (4.55, 3.75, 50.58 ppm): 5 chemical-shift based assignments, quality = 0.654, support = 2.21, residual support = 15.1: O HA ALA 103 - HD3 PRO 104 2.55 +/- 0.65 99.455% * 96.9793% (0.65 2.21 15.14) = 99.994% kept HA THR 79 - HD3 PRO 104 12.19 +/- 3.60 0.422% * 1.0872% (0.81 0.02 0.02) = 0.005% HA LEU 17 - HD3 PRO 104 11.26 +/- 1.51 0.064% * 1.0945% (0.81 0.02 0.02) = 0.001% HA LYS+ 78 - HD3 PRO 104 11.97 +/- 3.52 0.052% * 0.5339% (0.40 0.02 0.02) = 0.000% HA LYS+ 72 - HD3 PRO 104 14.79 +/- 1.83 0.006% * 0.3050% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1321 (4.57, 3.61, 50.61 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LEU 17 - HD2 PRO 104 11.60 +/- 1.76 52.118% * 15.7736% (0.12 0.02 0.02) = 42.079% HA THR 79 - HD2 PRO 104 13.15 +/- 3.73 37.160% * 17.3552% (0.13 0.02 0.02) = 33.011% HA LYS+ 72 - HD2 PRO 104 15.43 +/- 1.55 10.406% * 46.1395% (0.34 0.02 0.02) = 24.576% HA ASP- 25 - HD2 PRO 104 28.26 +/- 2.53 0.315% * 20.7318% (0.15 0.02 0.02) = 0.335% Peak unassigned. Peak 1325 (3.62, 3.75, 50.58 ppm): 2 chemical-shift based assignments, quality = 0.742, support = 0.02, residual support = 4.93: HD2 PRO 112 - HD3 PRO 104 6.83 +/- 0.59 99.952% * 52.3727% (0.74 0.02 4.94) = 99.956% kept HA ILE 48 - HD3 PRO 104 25.18 +/- 1.40 0.048% * 47.6273% (0.67 0.02 0.02) = 0.044% Distance limit 5.29 A violated in 20 structures by 1.54 A, eliminated. Peak unassigned. Peak 1326 (1.96, 3.75, 50.63 ppm): 11 chemical-shift based assignments, quality = 0.529, support = 3.65, residual support = 23.3: O HG3 PRO 104 - HD3 PRO 104 2.79 +/- 0.24 93.802% * 93.9190% (0.53 3.65 23.32) = 99.954% kept HB2 GLU- 75 - HD3 PRO 104 7.98 +/- 2.27 3.525% * 0.5508% (0.57 0.02 0.02) = 0.022% HB VAL 122 - HD3 PRO 104 7.26 +/- 2.27 2.086% * 0.9000% (0.93 0.02 0.20) = 0.021% HG2 PRO 112 - HD3 PRO 104 7.32 +/- 1.09 0.486% * 0.3408% (0.35 0.02 4.94) = 0.002% HG3 PRO 116 - HD3 PRO 104 13.27 +/- 2.22 0.025% * 0.9060% (0.93 0.02 0.02) = 0.000% HB VAL 73 - HD3 PRO 104 12.30 +/- 2.60 0.037% * 0.5874% (0.60 0.02 0.02) = 0.000% HB3 GLU- 109 - HD3 PRO 104 13.37 +/- 1.26 0.011% * 0.8901% (0.92 0.02 0.02) = 0.000% HB2 PRO 116 - HD3 PRO 104 13.87 +/- 2.17 0.016% * 0.2803% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD3 PRO 104 13.38 +/- 1.45 0.011% * 0.1401% (0.14 0.02 0.02) = 0.000% HG3 PRO 31 - HD3 PRO 104 17.25 +/- 0.88 0.002% * 0.7585% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD3 PRO 104 32.93 +/- 2.06 0.000% * 0.7271% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.31, 3.75, 50.60 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 3.39, residual support = 15.1: T QB ALA 103 - HD3 PRO 104 3.03 +/- 0.95 99.467% * 98.9303% (0.84 3.39 15.14) = 99.998% kept HG LEU 74 - HD3 PRO 104 9.78 +/- 1.31 0.380% * 0.3938% (0.56 0.02 0.02) = 0.002% HB2 LEU 17 - HD3 PRO 104 9.95 +/- 1.65 0.148% * 0.1023% (0.15 0.02 0.02) = 0.000% QG2 THR 46 - HD3 PRO 104 18.89 +/- 1.25 0.005% * 0.3544% (0.51 0.02 0.02) = 0.000% HB2 LYS+ 55 - HD3 PRO 104 33.57 +/- 2.41 0.000% * 0.2193% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1328 (1.32, 3.60, 50.59 ppm): 5 chemical-shift based assignments, quality = 0.516, support = 3.09, residual support = 15.1: T QB ALA 103 - HD2 PRO 104 2.95 +/- 0.75 99.776% * 98.8603% (0.52 3.09 15.14) = 99.999% kept HG LEU 74 - HD2 PRO 104 10.58 +/- 1.34 0.128% * 0.4306% (0.35 0.02 0.02) = 0.001% HB2 LEU 17 - HD2 PRO 104 10.29 +/- 1.85 0.092% * 0.1270% (0.10 0.02 0.02) = 0.000% QG2 THR 46 - HD2 PRO 104 19.25 +/- 1.53 0.003% * 0.3633% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 55 - HD2 PRO 104 34.19 +/- 2.45 0.000% * 0.2189% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1329 (4.36, 3.28, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1330 (4.36, 1.87, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1332 (3.28, 3.27, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1333 (3.29, 1.87, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1334 (1.88, 3.28, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1335 (1.87, 1.87, 50.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1336 (1.69, 3.29, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1337 (1.69, 1.88, 50.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1338 (1.47, 3.28, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1339 (1.46, 1.88, 50.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1340 (4.10, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1342 (9.40, 4.37, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1343 (6.89, 4.28, 49.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1346 (7.51, 4.28, 49.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1351 (2.80, 1.75, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1352 (1.85, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1353 (1.84, 1.75, 47.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1354 (1.77, 1.75, 47.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1355 (1.50, 1.86, 47.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1356 (1.51, 1.75, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1357 (1.19, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1358 (1.19, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1359 (3.82, 4.30, 47.62 ppm): 7 chemical-shift based assignments, quality = 0.215, support = 0.0119, residual support = 0.0119: HA GLU- 45 - HD3 PRO 59 7.84 +/- 1.08 49.271% * 17.5562% (0.36 0.02 0.02) = 59.440% kept HA ILE 48 - HD3 PRO 59 8.22 +/- 1.55 40.158% * 12.0768% (0.25 0.02 0.02) = 33.325% HA LYS+ 44 - HD3 PRO 59 10.74 +/- 1.42 8.062% * 7.7358% (0.16 0.02 0.02) = 4.285% HB3 SER 41 - HD3 PRO 59 13.85 +/- 1.68 2.476% * 17.1322% (0.35 0.02 0.02) = 2.914% HD3 PRO 112 - HD3 PRO 59 29.70 +/- 3.45 0.018% * 14.1834% (0.29 0.02 0.02) = 0.018% HD3 PRO 116 - HD3 PRO 59 32.59 +/- 2.89 0.010% * 17.1322% (0.35 0.02 0.02) = 0.012% HA2 GLY 92 - HD3 PRO 59 36.10 +/- 2.43 0.006% * 14.1834% (0.29 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 19 structures by 2.35 A, eliminated. Peak unassigned. Peak 1360 (2.99, 2.99, 5.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1361 (4.99, 4.29, 5.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1363 (1.46, 1.47, 46.81 ppm): 1 diagonal assignment: HB3 LEU 67 - HB3 LEU 67 (0.34) kept Peak 1364 (1.46, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1365 (1.21, 1.47, 46.80 ppm): 2 chemical-shift based assignments, quality = 0.108, support = 3.59, residual support = 32.7: HB ILE 68 - HB3 LEU 67 4.52 +/- 0.23 98.223% * 98.3590% (0.11 3.59 32.71) = 99.970% kept T HG LEU 74 - HB3 LEU 67 9.12 +/- 0.88 1.777% * 1.6410% (0.32 0.02 0.02) = 0.030% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1366 (1.21, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1367 (0.85, 1.21, 46.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1368 (0.80, 1.47, 46.84 ppm): 9 chemical-shift based assignments, quality = 0.393, support = 4.31, residual support = 51.7: O QD2 LEU 67 - HB3 LEU 67 2.46 +/- 0.36 99.857% * 97.8159% (0.39 4.31 51.68) = 100.000% kept QD1 ILE 100 - HB3 LEU 67 9.74 +/- 1.47 0.071% * 0.4833% (0.42 0.02 0.02) = 0.000% T HG LEU 74 - HB3 LEU 67 9.12 +/- 0.88 0.062% * 0.1566% (0.14 0.02 0.02) = 0.000% QD2 LEU 17 - HB3 LEU 67 13.29 +/- 1.84 0.007% * 0.2548% (0.22 0.02 0.02) = 0.000% QB ALA 93 - HB3 LEU 67 19.26 +/- 1.64 0.001% * 0.5132% (0.44 0.02 0.02) = 0.000% QG1 VAL 94 - HB3 LEU 67 17.71 +/- 1.19 0.001% * 0.1456% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB3 LEU 67 19.86 +/- 1.84 0.001% * 0.1965% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB3 LEU 67 19.89 +/- 1.63 0.001% * 0.1166% (0.10 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LEU 67 23.72 +/- 1.69 0.000% * 0.3175% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1369 (-0.36, 4.33, 46.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1371 (4.14, 3.46, 45.62 ppm): 7 chemical-shift based assignments, quality = 0.681, support = 2.0, residual support = 12.6: O T HA2 GLY 71 - HA1 GLY 71 1.75 +/- 0.00 99.999% * 96.6848% (0.68 2.00 12.58) = 100.000% kept HA LYS+ 44 - HA1 GLY 71 14.28 +/- 1.28 0.000% * 0.4770% (0.34 0.02 0.02) = 0.000% HB2 SER 88 - HA1 GLY 71 25.06 +/- 6.38 0.000% * 0.9166% (0.65 0.02 0.02) = 0.000% HD2 PRO 59 - HA1 GLY 71 20.99 +/- 3.24 0.000% * 0.8945% (0.63 0.02 0.02) = 0.000% HB THR 106 - HA1 GLY 71 20.47 +/- 2.44 0.000% * 0.3637% (0.26 0.02 0.02) = 0.000% HA THR 46 - HA1 GLY 71 17.87 +/- 1.88 0.000% * 0.1918% (0.14 0.02 0.02) = 0.000% HA ARG+ 53 - HA1 GLY 71 29.63 +/- 2.20 0.000% * 0.4717% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1372 (3.46, 4.14, 45.61 ppm): 6 chemical-shift based assignments, quality = 0.681, support = 2.0, residual support = 12.6: O T HA1 GLY 71 - HA2 GLY 71 1.75 +/- 0.00 99.985% * 97.5134% (0.68 2.00 12.58) = 100.000% kept HA VAL 80 - HA2 GLY 71 14.10 +/- 6.31 0.014% * 0.7878% (0.55 0.02 0.02) = 0.000% HD3 PRO 31 - HA2 GLY 71 13.98 +/- 1.08 0.000% * 0.9644% (0.67 0.02 0.02) = 0.000% HA VAL 62 - HA2 GLY 71 16.21 +/- 2.58 0.000% * 0.3037% (0.21 0.02 0.02) = 0.000% HA1 GLY 30 - HA2 GLY 71 16.02 +/- 1.15 0.000% * 0.1723% (0.12 0.02 0.02) = 0.000% HA ILE 48 - HA2 GLY 71 19.61 +/- 1.81 0.000% * 0.2585% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1374 (8.98, 1.74, 45.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1375 (8.98, 1.35, 45.37 ppm): 1 chemical-shift based assignment, quality = 0.211, support = 0.02, residual support = 0.02: HN MET 97 - HB2 LEU 17 5.32 +/- 0.97 100.000% *100.0000% (0.21 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 9 structures by 0.29 A, eliminated. Peak unassigned. Peak 1376 (8.46, 3.98, 45.56 ppm): 6 chemical-shift based assignments, quality = 0.403, support = 2.6, residual support = 10.3: O HN GLY 92 - HA1 GLY 92 2.47 +/- 0.26 99.976% * 97.1990% (0.40 2.60 10.30) = 100.000% kept HN LYS+ 113 - HA1 GLY 92 11.11 +/- 1.54 0.017% * 0.8529% (0.46 0.02 0.02) = 0.000% HN GLU- 18 - HA1 GLY 92 13.00 +/- 0.70 0.006% * 0.3538% (0.19 0.02 0.02) = 0.000% HN GLU- 107 - HA1 GLY 92 16.26 +/- 2.11 0.002% * 0.8529% (0.46 0.02 0.02) = 0.000% HN LEU 74 - HA1 GLY 92 21.41 +/- 2.74 0.000% * 0.6249% (0.34 0.02 0.02) = 0.000% HN ARG+ 53 - HA1 GLY 92 37.41 +/- 1.88 0.000% * 0.1165% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1377 (8.39, 4.13, 45.59 ppm): 2 chemical-shift based assignments, quality = 0.296, support = 3.15, residual support = 12.6: O HN GLY 71 - HA2 GLY 71 2.69 +/- 0.20 99.999% * 99.7106% (0.30 3.15 12.58) = 100.000% kept HN LYS+ 108 - HA2 GLY 71 22.54 +/- 4.20 0.001% * 0.2894% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1378 (8.38, 3.46, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.299, support = 3.15, residual support = 12.6: O HN GLY 71 - HA1 GLY 71 2.82 +/- 0.17 99.991% * 99.5376% (0.30 3.15 12.58) = 100.000% kept HN ALA 103 - HA1 GLY 71 14.63 +/- 1.47 0.007% * 0.1410% (0.07 0.02 0.02) = 0.000% HN LYS+ 108 - HA1 GLY 71 21.39 +/- 4.07 0.002% * 0.3215% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1379 (8.30, 2.39, 45.43 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 3.7, residual support = 37.6: O HN ASP- 28 - HB3 ASP- 28 3.62 +/- 0.14 99.972% * 98.1610% (0.35 3.70 37.61) = 100.000% kept HN VAL 99 - HB3 ASP- 28 16.22 +/- 1.69 0.016% * 0.4722% (0.31 0.02 0.02) = 0.000% HN GLY 114 - HB3 ASP- 28 18.61 +/- 1.84 0.007% * 0.1625% (0.11 0.02 0.02) = 0.000% HN ALA 91 - HB3 ASP- 28 27.36 +/- 2.75 0.001% * 0.7300% (0.48 0.02 0.02) = 0.000% HN ASN 89 - HB3 ASP- 28 26.60 +/- 3.86 0.002% * 0.2490% (0.16 0.02 0.02) = 0.000% HN ASN 76 - HB3 ASP- 28 24.63 +/- 2.31 0.001% * 0.2253% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1380 (8.14, 4.36, 45.48 ppm): 8 chemical-shift based assignments, quality = 0.346, support = 1.96, residual support = 2.92: O HN GLY 26 - HA2 GLY 26 2.41 +/- 0.10 76.373% * 92.9938% (0.35 1.97 2.92) = 99.676% kept O HN GLY 26 - HA1 GLY 26 2.93 +/- 0.04 23.626% * 0.9759% (0.36 0.02 2.92) = 0.324% HN SER 41 - HA2 GLY 26 17.10 +/- 0.44 0.001% * 0.6381% (0.23 0.02 0.02) = 0.000% HN SER 41 - HA1 GLY 26 18.04 +/- 0.62 0.000% * 0.6600% (0.24 0.02 0.02) = 0.000% HN SER 77 - HA2 GLY 26 23.79 +/- 2.92 0.000% * 1.7539% (0.64 0.02 0.02) = 0.000% HN SER 77 - HA1 GLY 26 25.39 +/- 2.91 0.000% * 1.8141% (0.67 0.02 0.02) = 0.000% HN SER 88 - HA2 GLY 26 29.28 +/- 3.32 0.000% * 0.5723% (0.21 0.02 0.02) = 0.000% HN SER 88 - HA1 GLY 26 30.80 +/- 3.42 0.000% * 0.5919% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1381 (8.13, 3.53, 45.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1382 (5.98, 2.38, 45.39 ppm): 1 chemical-shift based assignment, quality = 0.317, support = 3.74, residual support = 37.6: O T HA ASP- 28 - HB3 ASP- 28 2.72 +/- 0.17 100.000% *100.0000% (0.32 3.74 37.61) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1383 (5.98, 2.13, 45.42 ppm): 1 chemical-shift based assignment, quality = 0.393, support = 3.0, residual support = 37.6: O T HA ASP- 28 - HB2 ASP- 28 2.35 +/- 0.17 100.000% *100.0000% (0.39 3.00 37.61) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1384 (4.55, 1.75, 45.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1385 (4.55, 1.35, 45.38 ppm): 5 chemical-shift based assignments, quality = 0.539, support = 4.31, residual support = 27.0: O HA LEU 17 - HB2 LEU 17 2.53 +/- 0.24 99.975% * 98.8640% (0.54 4.31 27.03) = 100.000% kept HA THR 79 - HB2 LEU 17 14.41 +/- 1.65 0.008% * 0.4740% (0.56 0.02 0.02) = 0.000% HA ALA 103 - HB2 LEU 17 12.17 +/- 1.54 0.013% * 0.2369% (0.28 0.02 0.02) = 0.000% HA LYS+ 72 - HB2 LEU 17 17.61 +/- 2.92 0.002% * 0.3205% (0.38 0.02 0.02) = 0.000% HA LYS+ 78 - HB2 LEU 17 16.20 +/- 1.83 0.002% * 0.1046% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1386 (4.36, 4.36, 45.30 ppm): 2 diagonal assignments: HA1 GLY 26 - HA1 GLY 26 (0.87) kept HA2 GLY 26 - HA2 GLY 26 (0.84) Peak 1387 (4.13, 4.13, 45.48 ppm): 1 diagonal assignment: HA2 GLY 71 - HA2 GLY 71 (0.30) kept Peak 1388 (3.84, 3.83, 45.44 ppm): 1 diagonal assignment: HA2 GLY 92 - HA2 GLY 92 (0.14) kept Peak 1389 (3.54, 4.36, 45.29 ppm): 2 chemical-shift based assignments, quality = 0.236, support = 1.37, residual support = 1.67: HA ILE 48 - HA1 GLY 26 4.83 +/- 0.46 44.006% * 56.6374% (0.47 2.70 3.31) = 50.654% kept HA ILE 48 - HA2 GLY 26 4.61 +/- 0.26 55.994% * 43.3626% (0.48 2.00 3.31) = 49.346% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 1390 (3.47, 3.46, 45.57 ppm): 1 diagonal assignment: HA1 GLY 71 - HA1 GLY 71 (0.53) kept Peak 1391 (2.38, 2.38, 45.42 ppm): 1 diagonal assignment: HB3 ASP- 28 - HB3 ASP- 28 (0.39) kept Peak 1392 (2.38, 2.13, 45.42 ppm): 3 chemical-shift based assignments, quality = 0.383, support = 3.74, residual support = 37.6: O T HB3 ASP- 28 - HB2 ASP- 28 1.75 +/- 0.00 100.000% * 99.0366% (0.38 3.74 37.61) = 100.000% kept HA1 GLY 58 - HB2 ASP- 28 14.69 +/- 0.74 0.000% * 0.3901% (0.28 0.02 0.02) = 0.000% T HB2 LYS+ 78 - HB2 ASP- 28 23.78 +/- 4.26 0.000% * 0.5733% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1393 (2.13, 2.38, 45.41 ppm): 9 chemical-shift based assignments, quality = 0.4, support = 3.74, residual support = 37.6: O T HB2 ASP- 28 - HB3 ASP- 28 1.75 +/- 0.00 99.979% * 97.7445% (0.40 3.74 37.61) = 100.000% kept HB VAL 47 - HB3 ASP- 28 7.76 +/- 1.17 0.020% * 0.5223% (0.40 0.02 0.02) = 0.000% HB3 LEU 43 - HB3 ASP- 28 12.41 +/- 0.89 0.001% * 0.1465% (0.11 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 ASP- 28 14.35 +/- 0.72 0.000% * 0.1205% (0.09 0.02 0.02) = 0.000% HG3 GLU- 56 - HB3 ASP- 28 15.44 +/- 0.93 0.000% * 0.1626% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 78 - HB3 ASP- 28 24.48 +/- 3.91 0.000% * 0.3409% (0.26 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 ASP- 28 23.16 +/- 1.82 0.000% * 0.4187% (0.32 0.02 0.02) = 0.000% HG3 GLN 102 - HB3 ASP- 28 25.83 +/- 2.14 0.000% * 0.4726% (0.36 0.02 0.02) = 0.000% HG2 PRO 104 - HB3 ASP- 28 22.48 +/- 1.51 0.000% * 0.0713% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1394 (2.13, 2.13, 45.41 ppm): 1 diagonal assignment: HB2 ASP- 28 - HB2 ASP- 28 (0.39) kept Peak 1395 (1.75, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1396 (1.75, 1.36, 45.38 ppm): 6 chemical-shift based assignments, quality = 0.519, support = 1.23, residual support = 3.94: HB VAL 94 - HB2 LEU 17 4.38 +/- 1.26 69.601% * 96.3431% (0.52 1.23 3.95) = 99.673% kept HB2 ARG+ 84 - HB2 LEU 17 7.76 +/- 1.70 7.943% * 1.3957% (0.47 0.02 5.38) = 0.165% HB3 GLU- 18 - HB2 LEU 17 5.51 +/- 0.71 22.448% * 0.4846% (0.16 0.02 29.34) = 0.162% HB3 GLU- 50 - HB2 LEU 17 25.11 +/- 3.29 0.002% * 0.9868% (0.33 0.02 0.02) = 0.000% HB ILE 48 - HB2 LEU 17 22.19 +/- 1.14 0.004% * 0.3052% (0.10 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 LEU 17 27.75 +/- 1.92 0.001% * 0.4846% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.21 A, kept. Peak 1397 (1.59, 1.75, 45.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1398 (1.58, 1.36, 45.39 ppm): 11 chemical-shift based assignments, quality = 0.146, support = 3.7, residual support = 27.0: O HB3 LEU 17 - HB2 LEU 17 1.75 +/- 0.00 88.827% * 90.9291% (0.15 3.70 27.03) = 99.814% kept O HG LEU 17 - HB2 LEU 17 2.55 +/- 0.28 11.142% * 1.3499% (0.40 0.02 27.03) = 0.186% HB ILE 19 - HB2 LEU 17 7.73 +/- 1.41 0.025% * 1.4144% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 LEU 17 12.62 +/- 1.85 0.001% * 1.5322% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 LEU 17 11.91 +/- 1.97 0.002% * 0.6630% (0.20 0.02 0.02) = 0.000% HB3 LEU 90 - HB2 LEU 17 12.20 +/- 2.16 0.001% * 0.4911% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LEU 17 13.08 +/- 2.05 0.001% * 0.2725% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LEU 17 13.15 +/- 1.90 0.001% * 0.3094% (0.09 0.02 0.02) = 0.000% HG13 ILE 29 - HB2 LEU 17 17.53 +/- 1.05 0.000% * 0.3496% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB2 LEU 17 28.80 +/- 2.88 0.000% * 1.4754% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 60 - HB2 LEU 17 29.58 +/- 2.73 0.000% * 1.2134% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1399 (1.36, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1400 (1.36, 1.36, 45.38 ppm): 1 diagonal assignment: HB2 LEU 17 - HB2 LEU 17 (0.31) kept Peak 1401 (0.93, 1.75, 45.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1402 (0.93, 1.36, 45.37 ppm): 15 chemical-shift based assignments, quality = 0.561, support = 3.08, residual support = 27.0: O QD1 LEU 17 - HB2 LEU 17 2.79 +/- 0.40 98.523% * 95.7798% (0.56 3.08 27.03) = 99.994% kept QG1 VAL 105 - HB2 LEU 17 8.72 +/- 2.37 0.691% * 0.6068% (0.55 0.02 0.02) = 0.004% QG2 VAL 99 - HB2 LEU 17 9.71 +/- 2.32 0.310% * 0.1464% (0.13 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 LEU 17 9.29 +/- 1.72 0.217% * 0.1639% (0.15 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 LEU 17 9.95 +/- 2.19 0.152% * 0.1014% (0.09 0.02 0.02) = 0.000% HG LEU 74 - HB2 LEU 17 13.58 +/- 1.82 0.017% * 0.4224% (0.38 0.02 0.02) = 0.000% HG13 ILE 68 - HB2 LEU 17 12.02 +/- 1.59 0.035% * 0.1828% (0.16 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 LEU 17 13.08 +/- 1.41 0.017% * 0.3459% (0.31 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LEU 17 15.40 +/- 2.28 0.007% * 0.5491% (0.49 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 LEU 17 14.07 +/- 1.16 0.010% * 0.3459% (0.31 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 LEU 17 17.09 +/- 1.47 0.003% * 0.3987% (0.36 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 LEU 17 17.32 +/- 0.96 0.002% * 0.4253% (0.38 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 LEU 17 15.28 +/- 1.38 0.006% * 0.1464% (0.13 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 LEU 17 14.60 +/- 1.31 0.007% * 0.1151% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB2 LEU 17 26.29 +/- 2.41 0.000% * 0.2703% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1403 (0.84, 1.75, 45.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1404 (4.36, 3.53, 45.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1405 (3.91, 3.93, 45.15 ppm): 11 chemical-shift based assignments, quality = 0.0543, support = 0.01, residual support = 0.01: HD2 PRO 116 - HA1 GLY 114 4.94 +/- 1.17 61.784% * 4.6137% (0.11 0.02 0.02) = 50.030% kept HD2 PRO 86 - HA1 GLY 114 6.91 +/- 2.36 24.644% * 5.7618% (0.14 0.02 0.02) = 24.922% T HB THR 96 - HA1 GLY 114 7.72 +/- 1.60 12.332% * 10.9028% (0.26 0.02 0.02) = 23.599% HB3 CYS 121 - HA1 GLY 114 13.03 +/- 1.93 0.644% * 7.0688% (0.17 0.02 0.02) = 0.798% HA VAL 122 - HA1 GLY 114 13.76 +/- 2.37 0.494% * 5.1673% (0.12 0.02 0.02) = 0.448% HB2 SER 77 - HA1 GLY 114 21.61 +/- 3.60 0.018% * 20.6770% (0.49 0.02 0.02) = 0.064% T HA LYS+ 44 - HA1 GLY 114 21.06 +/- 1.60 0.018% * 17.2363% (0.41 0.02 0.02) = 0.056% HB3 SER 77 - HA1 GLY 114 21.32 +/- 3.44 0.021% * 9.8771% (0.23 0.02 0.02) = 0.036% HA LEU 74 - HA1 GLY 114 20.69 +/- 2.40 0.015% * 9.2908% (0.22 0.02 0.02) = 0.025% HA VAL 125 - HA1 GLY 114 21.92 +/- 2.31 0.022% * 3.6292% (0.09 0.02 0.02) = 0.014% HA ILE 48 - HA1 GLY 114 24.52 +/- 1.88 0.008% * 5.7752% (0.14 0.02 0.02) = 0.008% Distance limit 4.35 A violated in 13 structures by 0.84 A, eliminated. Peak unassigned. Peak 1406 (3.91, 3.88, 45.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1407 (2.95, 4.29, 45.18 ppm): 4 chemical-shift based assignments, quality = 0.0227, support = 0.018, residual support = 0.018: HG3 MET 97 - HA2 GLY 114 11.69 +/- 1.41 88.919% * 21.1508% (0.03 0.02 0.02) = 90.233% kept HB2 PHE 21 - HA2 GLY 114 17.12 +/- 1.59 10.288% * 16.9362% (0.02 0.02 0.02) = 8.360% HA1 GLY 58 - HA2 GLY 114 27.72 +/- 1.51 0.567% * 44.9768% (0.05 0.02 0.02) = 1.224% HE3 LYS+ 60 - HA2 GLY 114 33.97 +/- 3.25 0.226% * 16.9362% (0.02 0.02 0.02) = 0.183% Distance limit 5.50 A violated in 20 structures by 6.19 A, eliminated. Peak unassigned. Peak 1408 (-0.01, 4.29, 45.18 ppm): 1 chemical-shift based assignment, quality = 0.0576, support = 0.02, residual support = 0.02: QG2 ILE 19 - HA2 GLY 114 9.79 +/- 1.42 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 4.29 A, eliminated. Peak unassigned. Peak 1409 (4.06, 4.02, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1410 (4.05, 4.10, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1412 (0.52, 4.30, 44.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1418 (1.76, 3.16, 43.82 ppm): 14 chemical-shift based assignments, quality = 0.446, support = 2.08, residual support = 37.1: O T HB2 ARG+ 84 - HD3 ARG+ 84 2.77 +/- 0.41 73.855% * 94.6782% (0.45 2.08 37.12) = 99.839% kept O HB3 ARG+ 53 - HD2 ARG+ 53 3.51 +/- 0.59 25.672% * 0.4268% (0.21 0.02 10.37) = 0.156% HB VAL 94 - HD3 ARG+ 84 8.50 +/- 1.69 0.227% * 0.8927% (0.44 0.02 0.02) = 0.003% T HB3 GLU- 18 - HD3 ARG+ 84 10.81 +/- 2.78 0.178% * 0.5892% (0.29 0.02 0.02) = 0.001% HB3 PRO 116 - HD3 ARG+ 84 10.83 +/- 2.03 0.029% * 0.2271% (0.11 0.02 0.02) = 0.000% HB3 GLU- 50 - HD2 ARG+ 53 11.25 +/- 1.25 0.034% * 0.1469% (0.07 0.02 0.02) = 0.000% HG2 PRO 31 - HD3 ARG+ 84 17.55 +/- 2.82 0.002% * 0.2028% (0.10 0.02 0.02) = 0.000% HG2 PRO 31 - HD2 ARG+ 53 17.39 +/- 2.20 0.002% * 0.1469% (0.07 0.02 0.02) = 0.000% T HB3 GLU- 18 - HD2 ARG+ 53 25.79 +/- 2.79 0.000% * 0.4268% (0.21 0.02 0.02) = 0.000% HB3 ARG+ 53 - HD3 ARG+ 84 29.61 +/- 4.93 0.000% * 0.5892% (0.29 0.02 0.02) = 0.000% T HB2 ARG+ 84 - HD2 ARG+ 53 31.04 +/- 4.77 0.000% * 0.6597% (0.32 0.02 0.02) = 0.000% HB3 GLU- 50 - HD3 ARG+ 84 27.22 +/- 3.95 0.000% * 0.2028% (0.10 0.02 0.02) = 0.000% HB VAL 94 - HD2 ARG+ 53 32.40 +/- 2.69 0.000% * 0.6466% (0.32 0.02 0.02) = 0.000% HB3 PRO 116 - HD2 ARG+ 53 36.54 +/- 3.65 0.000% * 0.1645% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1419 (0.93, 3.17, 43.84 ppm): 30 chemical-shift based assignments, quality = 0.485, support = 1.72, residual support = 5.37: QD1 LEU 17 - HD3 ARG+ 84 4.99 +/- 0.75 70.317% * 88.9857% (0.49 1.73 5.38) = 99.796% kept QG2 VAL 87 - HD3 ARG+ 84 7.40 +/- 1.77 18.687% * 0.3550% (0.17 0.02 0.02) = 0.106% QG1 VAL 105 - HD3 ARG+ 84 11.49 +/- 2.31 4.270% * 0.9976% (0.47 0.02 0.02) = 0.068% QG2 ILE 29 - HD2 ARG+ 53 11.43 +/- 2.04 1.691% * 0.2396% (0.11 0.02 0.02) = 0.006% QG2 VAL 99 - HD3 ARG+ 84 11.44 +/- 3.04 1.546% * 0.2014% (0.09 0.02 0.02) = 0.005% QG2 VAL 73 - HD3 ARG+ 84 14.68 +/- 2.25 0.220% * 1.0314% (0.49 0.02 0.02) = 0.004% HG12 ILE 29 - HD2 ARG+ 53 12.87 +/- 2.03 0.441% * 0.3025% (0.14 0.02 0.02) = 0.002% QG2 VAL 105 - HD3 ARG+ 84 12.99 +/- 2.24 0.552% * 0.2276% (0.11 0.02 0.02) = 0.002% HG LEU 74 - HD3 ARG+ 84 14.23 +/- 1.81 0.162% * 0.7323% (0.35 0.02 0.02) = 0.002% QG2 VAL 62 - HD2 ARG+ 53 13.59 +/- 2.23 0.347% * 0.2811% (0.13 0.02 0.02) = 0.002% QG1 VAL 47 - HD2 ARG+ 53 11.74 +/- 1.69 0.784% * 0.1190% (0.06 0.02 0.02) = 0.001% QG2 ILE 29 - HD3 ARG+ 84 16.03 +/- 3.45 0.170% * 0.5156% (0.24 0.02 0.02) = 0.001% HG13 ILE 68 - HD3 ARG+ 84 14.65 +/- 2.34 0.182% * 0.3923% (0.18 0.02 0.02) = 0.001% HG12 ILE 68 - HD3 ARG+ 84 15.56 +/- 2.28 0.115% * 0.5156% (0.24 0.02 0.02) = 0.001% HG12 ILE 29 - HD3 ARG+ 84 19.63 +/- 4.12 0.073% * 0.6511% (0.31 0.02 0.02) = 0.001% QD1 LEU 67 - HD3 ARG+ 84 15.50 +/- 1.78 0.111% * 0.3198% (0.15 0.02 0.02) = 0.001% QG2 VAL 62 - HD3 ARG+ 84 18.12 +/- 2.40 0.039% * 0.6051% (0.29 0.02 0.02) = 0.000% QG1 VAL 47 - HD3 ARG+ 84 16.46 +/- 2.56 0.092% * 0.2560% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD2 ARG+ 53 18.91 +/- 4.37 0.084% * 0.1823% (0.09 0.02 0.02) = 0.000% HG12 ILE 68 - HD2 ARG+ 53 20.78 +/- 2.65 0.022% * 0.2396% (0.11 0.02 0.02) = 0.000% QD1 LEU 67 - HD2 ARG+ 53 19.33 +/- 1.90 0.026% * 0.1486% (0.07 0.02 0.02) = 0.000% QD1 LEU 17 - HD2 ARG+ 53 24.50 +/- 2.63 0.007% * 0.4792% (0.23 0.02 0.02) = 0.000% HG13 ILE 68 - HD2 ARG+ 53 21.61 +/- 2.71 0.018% * 0.1823% (0.09 0.02 0.02) = 0.000% QG2 VAL 99 - HD2 ARG+ 53 20.61 +/- 2.41 0.023% * 0.0936% (0.04 0.02 0.02) = 0.000% QG2 VAL 73 - HD2 ARG+ 53 26.42 +/- 2.12 0.004% * 0.4792% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 63 - HD3 ARG+ 84 26.71 +/- 4.21 0.004% * 0.3923% (0.18 0.02 0.02) = 0.000% QG1 VAL 105 - HD2 ARG+ 53 28.68 +/- 3.36 0.003% * 0.4635% (0.22 0.02 0.02) = 0.000% HG LEU 74 - HD2 ARG+ 53 27.68 +/- 2.37 0.003% * 0.3403% (0.16 0.02 0.02) = 0.000% QG2 VAL 87 - HD2 ARG+ 53 29.07 +/- 4.21 0.003% * 0.1649% (0.08 0.02 0.02) = 0.000% QG2 VAL 105 - HD2 ARG+ 53 29.27 +/- 3.56 0.003% * 0.1058% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.01 A, kept. Peak 1423 (3.77, 3.77, 43.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1432 (3.28, 3.28, 43.41 ppm): 1 diagonal assignment: HD3 ARG+ 53 - HD3 ARG+ 53 (0.76) kept Peak 1438 (3.14, 3.14, 43.59 ppm): 1 diagonal assignment: HD2 ARG+ 53 - HD2 ARG+ 53 (0.87) kept Peak 1442 (1.78, 3.28, 43.42 ppm): 13 chemical-shift based assignments, quality = 0.637, support = 1.0, residual support = 10.4: O HB3 ARG+ 53 - HD3 ARG+ 53 3.40 +/- 0.39 99.970% * 83.5696% (0.64 1.00 10.37) = 99.999% kept HB3 LYS+ 63 - HD3 ARG+ 53 18.06 +/- 4.03 0.010% * 1.9268% (0.73 0.02 0.02) = 0.000% HG2 PRO 31 - HD3 ARG+ 53 17.34 +/- 1.87 0.009% * 2.0688% (0.79 0.02 0.02) = 0.000% HB3 LYS+ 44 - HD3 ARG+ 53 17.58 +/- 1.75 0.008% * 1.1817% (0.45 0.02 0.02) = 0.000% HB3 GLU- 18 - HD3 ARG+ 53 25.89 +/- 2.43 0.001% * 1.6714% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 113 - HD3 ARG+ 53 28.66 +/- 2.97 0.000% * 1.5952% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD3 ARG+ 53 38.62 +/- 6.23 0.000% * 1.5157% (0.58 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD3 ARG+ 53 31.12 +/- 4.62 0.000% * 0.5804% (0.22 0.02 0.02) = 0.000% HB3 PRO 116 - HD3 ARG+ 53 36.65 +/- 3.32 0.000% * 2.0827% (0.79 0.02 0.02) = 0.000% HB2 GLU- 109 - HD3 ARG+ 53 37.23 +/- 6.84 0.000% * 0.3656% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD3 ARG+ 53 38.79 +/- 3.26 0.000% * 1.5952% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD3 ARG+ 53 39.12 +/- 3.44 0.000% * 1.4338% (0.55 0.02 0.02) = 0.000% HB VAL 94 - HD3 ARG+ 53 32.52 +/- 2.46 0.000% * 0.4131% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1443 (0.75, 2.64, 43.40 ppm): 6 chemical-shift based assignments, quality = 0.217, support = 0.0188, residual support = 0.0188: HG3 LYS+ 44 - HA1 GLY 58 5.65 +/- 0.27 93.699% * 23.9219% (0.23 0.02 0.02) = 94.048% kept HG3 LYS+ 66 - HA1 GLY 58 10.59 +/- 1.71 3.612% * 28.5761% (0.28 0.02 0.02) = 4.331% QD1 ILE 68 - HA1 GLY 58 11.43 +/- 1.00 1.575% * 17.3323% (0.17 0.02 0.02) = 1.145% QG2 VAL 40 - HA1 GLY 58 12.56 +/- 0.77 0.835% * 10.1679% (0.10 0.02 0.02) = 0.356% HG12 ILE 100 - HA1 GLY 58 19.21 +/- 3.36 0.148% * 13.5435% (0.13 0.02 0.02) = 0.084% HG LEU 74 - HA1 GLY 58 17.83 +/- 2.16 0.132% * 6.4583% (0.06 0.02 0.02) = 0.036% Distance limit 5.50 A violated in 14 structures by 0.20 A, eliminated. Peak unassigned. Peak 1444 (0.74, 2.46, 43.39 ppm): 6 chemical-shift based assignments, quality = 0.141, support = 0.0183, residual support = 0.0183: HG3 LYS+ 44 - HA1 GLY 58 5.65 +/- 0.27 93.699% * 18.0655% (0.15 0.02 0.02) = 91.375% kept HG3 LYS+ 66 - HA1 GLY 58 10.59 +/- 1.71 3.612% * 30.7945% (0.26 0.02 0.02) = 6.004% QD1 ILE 68 - HA1 GLY 58 11.43 +/- 1.00 1.575% * 21.9186% (0.19 0.02 0.02) = 1.863% QG2 VAL 40 - HA1 GLY 58 12.56 +/- 0.77 0.835% * 14.3059% (0.12 0.02 0.02) = 0.644% HG12 ILE 100 - HA1 GLY 58 19.21 +/- 3.36 0.148% * 8.8719% (0.08 0.02 0.02) = 0.071% HG LEU 74 - HA1 GLY 58 17.83 +/- 2.16 0.132% * 6.0435% (0.05 0.02 0.02) = 0.043% Distance limit 5.50 A violated in 14 structures by 0.20 A, eliminated. Peak unassigned. Peak 1450 (9.04, 3.48, 42.73 ppm): 2 chemical-shift based assignments, quality = 0.444, support = 2.71, residual support = 8.37: O HN GLY 30 - HA1 GLY 30 2.84 +/- 0.06 99.996% * 99.2126% (0.44 2.71 8.37) = 100.000% kept HN THR 79 - HA1 GLY 30 18.39 +/- 3.66 0.004% * 0.7874% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1451 (8.25, 2.79, 42.86 ppm): 14 chemical-shift based assignments, quality = 0.217, support = 2.49, residual support = 11.1: O HN GLY 58 - HA1 GLY 58 2.58 +/- 0.23 52.553% * 88.1694% (0.22 2.50 11.17) = 99.290% kept O HN GLY 58 - HA2 GLY 58 2.64 +/- 0.31 46.827% * 0.7012% (0.22 0.02 11.17) = 0.704% HN SER 49 - HA2 GLY 58 6.96 +/- 1.42 0.328% * 0.4914% (0.15 0.02 0.02) = 0.003% HN SER 49 - HA1 GLY 58 6.60 +/- 0.92 0.278% * 0.4936% (0.15 0.02 0.02) = 0.003% HN LEU 67 - HA1 GLY 58 11.43 +/- 1.12 0.008% * 0.8778% (0.27 0.02 0.02) = 0.000% HN LEU 67 - HA2 GLY 58 12.14 +/- 1.15 0.006% * 0.8738% (0.27 0.02 0.02) = 0.000% HN LYS+ 81 - HA1 GLY 58 24.82 +/- 4.20 0.000% * 0.8778% (0.27 0.02 0.02) = 0.000% HN LYS+ 81 - HA2 GLY 58 25.41 +/- 4.25 0.000% * 0.8738% (0.27 0.02 0.02) = 0.000% HN THR 106 - HA1 GLY 58 29.18 +/- 4.67 0.000% * 1.4472% (0.45 0.02 0.02) = 0.000% HN THR 106 - HA2 GLY 58 29.74 +/- 4.73 0.000% * 1.4406% (0.45 0.02 0.02) = 0.000% HN ASP- 115 - HA1 GLY 58 29.33 +/- 1.70 0.000% * 1.4344% (0.45 0.02 0.02) = 0.000% HN ASP- 115 - HA2 GLY 58 29.90 +/- 1.83 0.000% * 1.4278% (0.44 0.02 0.02) = 0.000% HN ASN 89 - HA1 GLY 58 34.64 +/- 2.79 0.000% * 0.4467% (0.14 0.02 0.02) = 0.000% HN ASN 89 - HA2 GLY 58 35.25 +/- 2.61 0.000% * 0.4446% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1452 (8.25, 2.22, 42.86 ppm): 7 chemical-shift based assignments, quality = 0.101, support = 2.5, residual support = 11.2: O HN GLY 58 - HA1 GLY 58 2.58 +/- 0.23 99.056% * 94.6689% (0.10 2.50 11.17) = 99.994% kept HN SER 49 - HA1 GLY 58 6.60 +/- 0.92 0.928% * 0.5492% (0.07 0.02 0.02) = 0.005% HN LEU 67 - HA1 GLY 58 11.43 +/- 1.12 0.016% * 0.9177% (0.12 0.02 0.02) = 0.000% HN THR 106 - HA1 GLY 58 29.18 +/- 4.67 0.000% * 1.3241% (0.18 0.02 0.02) = 0.000% HN LYS+ 81 - HA1 GLY 58 24.82 +/- 4.20 0.000% * 0.9177% (0.12 0.02 0.02) = 0.000% HN ASP- 115 - HA1 GLY 58 29.33 +/- 1.70 0.000% * 1.2893% (0.17 0.02 0.02) = 0.000% HN ASN 89 - HA1 GLY 58 34.64 +/- 2.79 0.000% * 0.3331% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1454 (7.33, 2.60, 42.79 ppm): 12 chemical-shift based assignments, quality = 0.541, support = 3.96, residual support = 50.5: O QD PHE 34 - HB2 PHE 34 2.43 +/- 0.15 95.533% * 95.7743% (0.54 3.96 50.48) = 99.973% kept QE PHE 34 - HB2 PHE 34 4.46 +/- 0.04 2.548% * 0.6665% (0.74 0.02 50.48) = 0.019% HZ2 TRP 51 - HA1 GLY 58 5.38 +/- 0.74 1.332% * 0.2793% (0.31 0.02 0.96) = 0.004% HZ PHE 34 - HB2 PHE 34 5.84 +/- 0.00 0.515% * 0.6665% (0.74 0.02 50.48) = 0.004% HN VAL 47 - HA1 GLY 58 8.55 +/- 0.72 0.060% * 0.1807% (0.20 0.02 0.02) = 0.000% HN VAL 47 - HB2 PHE 34 12.53 +/- 0.92 0.006% * 0.4312% (0.48 0.02 0.02) = 0.000% HN ARG+ 84 - HB2 PHE 34 19.01 +/- 4.06 0.003% * 0.4042% (0.45 0.02 0.02) = 0.000% QE PHE 34 - HA1 GLY 58 15.80 +/- 1.38 0.002% * 0.2793% (0.31 0.02 0.02) = 0.000% HZ PHE 34 - HA1 GLY 58 17.68 +/- 1.84 0.001% * 0.2793% (0.31 0.02 0.02) = 0.000% QD PHE 34 - HA1 GLY 58 16.97 +/- 1.08 0.001% * 0.2028% (0.23 0.02 0.02) = 0.000% HZ2 TRP 51 - HB2 PHE 34 21.27 +/- 1.28 0.000% * 0.6665% (0.74 0.02 0.02) = 0.000% HN ARG+ 84 - HA1 GLY 58 23.41 +/- 2.48 0.000% * 0.1694% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1455 (4.98, 3.48, 42.75 ppm): 2 chemical-shift based assignments, quality = 0.282, support = 0.0196, residual support = 0.0196: HA ILE 68 - HA1 GLY 30 8.09 +/- 0.49 93.721% * 75.9308% (0.29 0.02 0.02) = 97.920% kept HA PHE 34 - HA1 GLY 30 12.80 +/- 0.24 6.279% * 24.0692% (0.09 0.02 0.02) = 2.080% Distance limit 5.50 A violated in 20 structures by 2.59 A, eliminated. Peak unassigned. Peak 1456 (4.73, 3.48, 42.75 ppm): 4 chemical-shift based assignments, quality = 0.254, support = 1.58, residual support = 8.36: O HA2 GLY 30 - HA1 GLY 30 1.75 +/- 0.00 99.681% * 95.3138% (0.25 1.58 8.37) = 99.993% kept O HA PRO 31 - HA1 GLY 30 4.57 +/- 0.04 0.317% * 2.0598% (0.43 0.02 3.65) = 0.007% HA VAL 40 - HA1 GLY 30 10.97 +/- 0.64 0.002% * 1.2084% (0.25 0.02 0.02) = 0.000% HA MET 118 - HA1 GLY 30 23.10 +/- 1.58 0.000% * 1.4180% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1458 (3.17, 2.60, 42.85 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.10) kept Peak 1459 (2.80, 2.22, 42.87 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.17) kept Peak 1461 (2.60, 2.43, 42.85 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.36) kept Peak 1464 (2.44, 2.59, 42.78 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.23) kept Peak 1466 (2.22, 2.79, 42.91 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.21) kept Peak 1467 (2.23, 2.22, 42.86 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.07) kept Peak 1469 (1.85, 2.23, 42.87 ppm): 8 chemical-shift based assignments, quality = 0.0388, support = 0.557, residual support = 0.383: HB2 PRO 59 - HA1 GLY 58 6.19 +/- 0.39 41.879% * 52.9050% (0.07 1.07 0.74) = 51.895% kept HB3 PRO 59 - HA1 GLY 58 5.91 +/- 0.34 54.987% * 37.2389% (0.11 0.50 0.74) = 47.961% HB2 LYS+ 66 - HA1 GLY 58 10.45 +/- 1.49 2.835% * 1.9069% (0.14 0.02 0.02) = 0.127% HB3 LYS+ 72 - HA1 GLY 58 15.55 +/- 1.81 0.261% * 2.6028% (0.20 0.02 0.02) = 0.016% HB2 PRO 104 - HA1 GLY 58 25.77 +/- 2.94 0.011% * 2.6202% (0.20 0.02 0.02) = 0.001% HG3 PRO 112 - HA1 GLY 58 26.58 +/- 2.53 0.008% * 1.4867% (0.11 0.02 0.02) = 0.000% HB3 ARG+ 84 - HA1 GLY 58 24.38 +/- 2.85 0.017% * 0.6548% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 120 - HA1 GLY 58 34.14 +/- 2.42 0.002% * 0.5846% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 18 structures by 0.69 A, eliminated. Peak unassigned. Peak 1470 (1.80, 2.79, 42.90 ppm): Eliminated by volume filter. No tentative assignment possible. 26 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 LYS+ 63 - HA1 GLY 58 6.24 +/- 1.89 33.984% * 5.2198% (0.52 0.02 0.02) = 37.608% HB3 LYS+ 63 - HA2 GLY 58 6.56 +/- 2.19 28.682% * 4.5785% (0.46 0.02 0.02) = 27.842% HB3 LYS+ 44 - HA1 GLY 58 7.42 +/- 1.10 18.237% * 5.4570% (0.55 0.02 0.02) = 21.099% HB3 LYS+ 44 - HA2 GLY 58 8.15 +/- 0.96 8.263% * 4.7866% (0.48 0.02 0.02) = 8.386% HB3 ARG+ 53 - HA2 GLY 58 10.14 +/- 2.62 7.097% * 1.6918% (0.17 0.02 0.02) = 2.546% HG2 PRO 31 - HA1 GLY 58 10.94 +/- 0.86 0.998% * 4.5278% (0.46 0.02 0.02) = 0.958% HG2 PRO 31 - HA2 GLY 58 11.62 +/- 1.27 0.872% * 3.9715% (0.40 0.02 0.02) = 0.734% HB3 ARG+ 53 - HA1 GLY 58 10.20 +/- 2.01 1.452% * 1.9288% (0.19 0.02 0.02) = 0.594% T HD3 LYS+ 72 - HA1 GLY 58 15.70 +/- 2.11 0.169% * 2.5351% (0.25 0.02 0.02) = 0.091% HD3 LYS+ 72 - HA2 GLY 58 16.24 +/- 2.28 0.154% * 2.2236% (0.22 0.02 0.02) = 0.073% HB3 LYS+ 108 - HA2 GLY 58 33.18 +/- 5.78 0.012% * 4.9598% (0.50 0.02 0.02) = 0.012% HB2 GLU- 109 - HA2 GLY 58 32.44 +/- 5.97 0.018% * 2.8080% (0.28 0.02 0.02) = 0.011% HB3 LYS+ 108 - HA1 GLY 58 32.67 +/- 5.46 0.009% * 5.6545% (0.57 0.02 0.02) = 0.010% HB2 GLU- 109 - HA1 GLY 58 31.93 +/- 5.51 0.012% * 3.2013% (0.32 0.02 0.02) = 0.008% HB3 LYS+ 113 - HA1 GLY 58 25.13 +/- 1.67 0.006% * 5.6420% (0.57 0.02 0.02) = 0.007% HB3 LYS+ 113 - HA2 GLY 58 25.67 +/- 2.03 0.006% * 4.9488% (0.50 0.02 0.02) = 0.006% T HB3 GLU- 18 - HA1 GLY 58 22.44 +/- 0.94 0.012% * 1.9288% (0.19 0.02 0.02) = 0.005% HB3 GLU- 18 - HA2 GLY 58 23.01 +/- 1.17 0.011% * 1.6918% (0.17 0.02 0.02) = 0.004% HB3 PRO 116 - HA1 GLY 58 32.91 +/- 1.80 0.001% * 4.3213% (0.43 0.02 0.02) = 0.001% HB3 LYS+ 117 - HA1 GLY 58 35.48 +/- 2.37 0.001% * 5.6420% (0.57 0.02 0.02) = 0.001% HB2 LYS+ 117 - HA1 GLY 58 35.33 +/- 2.37 0.001% * 5.6420% (0.57 0.02 0.02) = 0.001% HB3 PRO 116 - HA2 GLY 58 33.52 +/- 1.80 0.001% * 3.7904% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 117 - HA2 GLY 58 36.05 +/- 2.48 0.001% * 4.9488% (0.50 0.02 0.02) = 0.001% HB2 LYS+ 117 - HA2 GLY 58 35.92 +/- 2.52 0.001% * 4.9488% (0.50 0.02 0.02) = 0.001% HD3 LYS+ 117 - HA1 GLY 58 37.16 +/- 2.42 0.001% * 1.5722% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA2 GLY 58 37.74 +/- 2.59 0.001% * 1.3790% (0.14 0.02 0.02) = 0.000% Peak unassigned. Peak 1472 (8.30, 1.56, 42.51 ppm): 6 chemical-shift based assignments, quality = 0.932, support = 2.91, residual support = 15.5: HN ALA 91 - HB3 LEU 90 3.53 +/- 0.47 88.413% * 98.4782% (0.93 2.91 15.53) = 99.969% kept HN ASN 89 - HB3 LEU 90 5.81 +/- 0.99 11.413% * 0.2312% (0.32 0.02 8.48) = 0.030% HN GLY 114 - HB3 LEU 90 11.17 +/- 1.55 0.170% * 0.1509% (0.21 0.02 0.02) = 0.000% HN VAL 99 - HB3 LEU 90 21.67 +/- 2.02 0.002% * 0.4384% (0.60 0.02 0.02) = 0.000% HN ASN 76 - HB3 LEU 90 24.04 +/- 2.65 0.001% * 0.2092% (0.29 0.02 0.02) = 0.000% HN ASP- 28 - HB3 LEU 90 29.85 +/- 3.11 0.000% * 0.4921% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1473 (4.30, 1.62, 42.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1474 (4.29, 1.56, 42.49 ppm): 12 chemical-shift based assignments, quality = 0.878, support = 2.81, residual support = 13.8: O HA LEU 90 - HB3 LEU 90 2.58 +/- 0.30 97.817% * 96.3504% (0.88 2.81 13.82) = 99.992% kept HA ALA 91 - HB3 LEU 90 5.14 +/- 0.48 2.123% * 0.3617% (0.46 0.02 15.53) = 0.008% HA SER 85 - HB3 LEU 90 10.99 +/- 1.58 0.031% * 0.3347% (0.43 0.02 0.02) = 0.000% HA PRO 112 - HB3 LEU 90 14.00 +/- 2.39 0.018% * 0.1531% (0.20 0.02 0.02) = 0.000% HA PRO 104 - HB3 LEU 90 15.83 +/- 1.88 0.003% * 0.5254% (0.67 0.02 0.02) = 0.000% HA THR 106 - HB3 LEU 90 18.04 +/- 2.89 0.002% * 0.6504% (0.83 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 LEU 90 14.51 +/- 1.53 0.005% * 0.2580% (0.33 0.02 0.02) = 0.000% HA ILE 29 - HB3 LEU 90 27.09 +/- 2.57 0.000% * 0.3082% (0.39 0.02 0.02) = 0.000% HA GLU- 75 - HB3 LEU 90 23.31 +/- 2.25 0.000% * 0.1061% (0.14 0.02 0.02) = 0.000% HA VAL 65 - HB3 LEU 90 31.29 +/- 3.20 0.000% * 0.2827% (0.36 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LEU 90 37.74 +/- 3.22 0.000% * 0.3347% (0.43 0.02 0.02) = 0.000% HA PRO 52 - HB3 LEU 90 40.15 +/- 2.90 0.000% * 0.3347% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1480 (3.13, 3.12, 42.46 ppm): 4 diagonal assignments: HE3 LYS+ 108 - HE3 LYS+ 108 (0.93) kept HE3 LYS+ 81 - HE3 LYS+ 81 (0.93) HE3 LYS+ 117 - HE3 LYS+ 117 (0.81) HE3 LYS+ 72 - HE3 LYS+ 72 (0.78) Peak 1486 (2.99, 2.98, 42.50 ppm): 2 diagonal assignments: HE3 LYS+ 113 - HE3 LYS+ 113 (0.68) kept HE2 LYS+ 117 - HE2 LYS+ 117 (0.56) Peak 1488 (2.90, 1.57, 42.39 ppm): 8 chemical-shift based assignments, quality = 0.0254, support = 0.888, residual support = 13.2: HG3 MET 97 - HB ILE 19 3.67 +/- 0.82 89.474% * 22.9420% (0.03 1.16 17.33) = 76.380% kept HB2 HIS+ 98 - HB ILE 19 6.30 +/- 0.91 10.508% * 60.4057% (0.22 0.47 1.60) = 23.619% HB2 HIS+ 98 - HB3 LEU 90 20.88 +/- 2.20 0.004% * 6.9943% (0.59 0.02 0.02) = 0.001% HA1 GLY 58 - HB ILE 19 18.49 +/- 0.72 0.007% * 1.7863% (0.15 0.02 0.02) = 0.000% HG3 MET 97 - HB3 LEU 90 19.51 +/- 2.17 0.005% * 1.0816% (0.09 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 LEU 90 35.31 +/- 2.42 0.000% * 4.8967% (0.41 0.02 0.02) = 0.000% HE3 LYS+ 60 - HB ILE 19 25.49 +/- 1.78 0.001% * 0.5061% (0.04 0.02 0.02) = 0.000% HE3 LYS+ 60 - HB3 LEU 90 41.26 +/- 4.03 0.000% * 1.3872% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.03 A, kept. Peak 1496 (2.44, 2.43, 42.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1499 (1.82, 3.12, 42.45 ppm): 48 chemical-shift based assignments, quality = 0.425, support = 0.932, residual support = 24.4: O T HD3 LYS+ 72 - HE3 LYS+ 72 2.91 +/- 0.13 43.825% * 47.1707% (0.72 1.57 41.19) = 59.321% kept O HD3 LYS+ 117 - HE3 LYS+ 117 2.95 +/- 0.11 40.024% * 35.3321% (0.84 1.00 12.95) = 40.579% HB3 LYS+ 117 - HE3 LYS+ 117 4.30 +/- 0.53 6.152% * 0.1969% (0.24 0.02 12.95) = 0.035% HB3 LYS+ 108 - HE3 LYS+ 108 4.52 +/- 0.55 4.598% * 0.1992% (0.24 0.02 24.41) = 0.026% HB2 LYS+ 117 - HE3 LYS+ 117 4.46 +/- 0.43 4.273% * 0.1577% (0.19 0.02 12.95) = 0.019% HB2 GLU- 109 - HE3 LYS+ 108 7.13 +/- 1.60 0.919% * 0.6672% (0.80 0.02 9.12) = 0.018% HB2 LYS+ 66 - HE3 LYS+ 72 9.45 +/- 1.61 0.074% * 0.2675% (0.32 0.02 0.02) = 0.001% HB3 LYS+ 44 - HE3 LYS+ 72 10.46 +/- 1.78 0.044% * 0.2442% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE3 LYS+ 108 20.93 +/- 5.54 0.030% * 0.1778% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 117 - HE3 LYS+ 108 21.19 +/- 5.73 0.005% * 0.7971% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE3 LYS+ 108 20.39 +/- 5.18 0.012% * 0.2221% (0.27 0.02 0.02) = 0.000% HB2 GLU- 109 - HE3 LYS+ 117 18.89 +/- 5.17 0.004% * 0.5915% (0.71 0.02 0.02) = 0.000% HG3 PRO 112 - HE3 LYS+ 117 14.96 +/- 2.19 0.005% * 0.4010% (0.48 0.02 0.02) = 0.000% HD3 LYS+ 117 - HE3 LYS+ 81 18.14 +/- 4.02 0.002% * 0.7734% (0.92 0.02 0.02) = 0.000% HG3 PRO 112 - HE3 LYS+ 81 15.75 +/- 2.52 0.003% * 0.4389% (0.52 0.02 0.02) = 0.000% HG3 PRO 112 - HE3 LYS+ 108 15.56 +/- 1.66 0.003% * 0.4523% (0.54 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 117 20.01 +/- 5.78 0.007% * 0.1766% (0.21 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 72 18.14 +/- 3.28 0.002% * 0.4972% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE3 LYS+ 81 16.82 +/- 3.89 0.004% * 0.2155% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 81 19.59 +/- 4.92 0.002% * 0.3187% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE3 LYS+ 81 16.80 +/- 3.38 0.003% * 0.1726% (0.21 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 72 18.74 +/- 2.85 0.001% * 0.3683% (0.44 0.02 0.02) = 0.000% T HD3 LYS+ 72 - HE3 LYS+ 81 20.64 +/- 2.72 0.000% * 0.7156% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 117 16.18 +/- 1.58 0.002% * 0.1577% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 81 17.27 +/- 2.21 0.001% * 0.1726% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 108 18.95 +/- 2.41 0.001% * 0.1778% (0.21 0.02 0.02) = 0.000% HG3 PRO 112 - HE3 LYS+ 72 20.80 +/- 2.41 0.000% * 0.3683% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 81 22.76 +/- 3.70 0.000% * 0.2909% (0.35 0.02 0.02) = 0.000% HB2 GLU- 109 - HE3 LYS+ 81 24.91 +/- 3.39 0.000% * 0.6475% (0.77 0.02 0.02) = 0.000% HB2 GLU- 109 - HE3 LYS+ 72 26.45 +/- 3.91 0.000% * 0.5434% (0.65 0.02 0.02) = 0.000% T HD3 LYS+ 72 - HE3 LYS+ 108 27.32 +/- 3.74 0.000% * 0.7374% (0.88 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 108 38.47 +/- 7.55 0.000% * 0.4523% (0.54 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 108 37.97 +/- 7.24 0.000% * 0.6105% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 81 25.25 +/- 3.85 0.000% * 0.1933% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 113 - HE3 LYS+ 72 22.21 +/- 1.46 0.000% * 0.1448% (0.17 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 81 31.40 +/- 5.61 0.000% * 0.5924% (0.71 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 108 27.19 +/- 3.98 0.000% * 0.3284% (0.39 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 81 31.59 +/- 5.77 0.000% * 0.4389% (0.52 0.02 0.02) = 0.000% T HD3 LYS+ 72 - HE3 LYS+ 117 32.15 +/- 3.46 0.000% * 0.6538% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 108 - HE3 LYS+ 72 26.28 +/- 3.52 0.000% * 0.1622% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 117 - HE3 LYS+ 72 31.83 +/- 2.83 0.000% * 0.6492% (0.78 0.02 0.02) = 0.000% HB2 LYS+ 66 - HE3 LYS+ 117 30.42 +/- 3.84 0.000% * 0.2912% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 108 29.83 +/- 4.45 0.000% * 0.2998% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 117 - HE3 LYS+ 72 30.12 +/- 3.05 0.000% * 0.1809% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 44 - HE3 LYS+ 117 32.99 +/- 2.44 0.000% * 0.2658% (0.32 0.02 0.02) = 0.000% HB2 LYS+ 117 - HE3 LYS+ 72 30.19 +/- 2.90 0.000% * 0.1448% (0.17 0.02 0.02) = 0.000% HB2 PRO 59 - HE3 LYS+ 117 42.17 +/- 4.16 0.000% * 0.5412% (0.65 0.02 0.02) = 0.000% HB3 PRO 59 - HE3 LYS+ 117 42.39 +/- 4.16 0.000% * 0.4010% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1500 (1.80, 2.92, 42.39 ppm): 13 chemical-shift based assignments, quality = 0.489, support = 0.0151, residual support = 0.0151: HB3 LYS+ 63 - HE3 LYS+ 60 9.81 +/- 2.32 71.573% * 8.8183% (0.65 0.02 0.02) = 75.296% kept HB3 LYS+ 44 - HE3 LYS+ 60 14.28 +/- 1.56 12.347% * 11.0127% (0.81 0.02 0.02) = 16.222% HB3 ARG+ 53 - HE3 LYS+ 60 16.24 +/- 3.33 9.371% * 2.4518% (0.18 0.02 0.02) = 2.741% HD3 LYS+ 72 - HE3 LYS+ 60 19.67 +/- 3.45 3.283% * 6.6795% (0.49 0.02 0.02) = 2.616% HG2 PRO 31 - HE3 LYS+ 60 18.39 +/- 1.37 2.368% * 7.1242% (0.52 0.02 0.02) = 2.013% HB3 LYS+ 108 - HE3 LYS+ 60 36.96 +/- 7.34 0.498% * 10.6280% (0.78 0.02 0.02) = 0.631% HB2 GLU- 109 - HE3 LYS+ 60 36.60 +/- 7.09 0.293% * 7.9969% (0.59 0.02 0.02) = 0.279% HB3 LYS+ 113 - HE3 LYS+ 60 31.59 +/- 2.96 0.077% * 10.4176% (0.77 0.02 0.02) = 0.096% HB3 GLU- 18 - HE3 LYS+ 60 29.30 +/- 2.68 0.117% * 2.4518% (0.18 0.02 0.02) = 0.034% HB3 LYS+ 117 - HE3 LYS+ 60 41.09 +/- 3.99 0.018% * 10.7946% (0.80 0.02 0.02) = 0.023% HB2 LYS+ 117 - HE3 LYS+ 60 41.01 +/- 4.33 0.017% * 10.4176% (0.77 0.02 0.02) = 0.022% HB3 PRO 116 - HE3 LYS+ 60 38.90 +/- 3.80 0.024% * 6.6795% (0.49 0.02 0.02) = 0.019% HD3 LYS+ 117 - HE3 LYS+ 60 42.70 +/- 3.94 0.014% * 4.5275% (0.33 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 20 structures by 4.31 A, eliminated. Peak unassigned. Peak 1503 (1.58, 2.90, 42.39 ppm): 11 chemical-shift based assignments, quality = 0.196, support = 0.662, residual support = 13.5: O T HD3 LYS+ 60 - HE3 LYS+ 60 2.54 +/- 0.26 71.157% * 41.8522% (0.30 1.00 20.44) = 66.194% kept O HG3 LYS+ 60 - HE3 LYS+ 60 3.10 +/- 0.50 28.842% * 52.7337% (0.37 1.00 20.44) = 33.806% HG13 ILE 29 - HE3 LYS+ 60 17.31 +/- 2.66 0.001% * 0.2129% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 32 - HE3 LYS+ 60 25.40 +/- 1.63 0.000% * 1.2739% (0.45 0.02 0.02) = 0.000% T HB ILE 19 - HE3 LYS+ 60 25.49 +/- 1.78 0.000% * 1.0021% (0.35 0.02 0.02) = 0.000% T HD3 LYS+ 32 - HE3 LYS+ 60 25.62 +/- 1.92 0.000% * 0.6187% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE3 LYS+ 60 34.19 +/- 6.79 0.000% * 0.3072% (0.11 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 60 30.32 +/- 2.85 0.000% * 0.9480% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 60 34.40 +/- 6.89 0.000% * 0.2731% (0.10 0.02 0.02) = 0.000% HB3 LEU 17 - HE3 LYS+ 60 30.44 +/- 3.41 0.000% * 0.4707% (0.17 0.02 0.02) = 0.000% T HB3 LEU 90 - HE3 LYS+ 60 41.26 +/- 4.03 0.000% * 0.3072% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1506 (1.56, 1.55, 42.48 ppm): 1 diagonal assignment: HB3 LEU 90 - HB3 LEU 90 (0.90) kept Peak 1508 (1.49, 3.13, 42.43 ppm): 28 chemical-shift based assignments, quality = 0.173, support = 1.14, residual support = 25.8: O T HG3 LYS+ 72 - HE3 LYS+ 72 2.61 +/- 0.55 62.514% * 38.7172% (0.28 1.82 41.19) = 62.706% kept O HD3 LYS+ 108 - HE3 LYS+ 108 2.95 +/- 0.15 31.700% * 45.3144% (0.59 1.00 24.41) = 37.216% HB2 LYS+ 72 - HE3 LYS+ 72 4.32 +/- 0.53 3.433% * 0.5533% (0.36 0.02 41.19) = 0.049% HB3 LEU 67 - HE3 LYS+ 72 6.97 +/- 1.80 2.014% * 0.4673% (0.30 0.02 5.65) = 0.024% HG LEU 74 - HE3 LYS+ 72 8.11 +/- 1.37 0.237% * 0.2634% (0.17 0.02 3.61) = 0.002% QB ALA 70 - HE3 LYS+ 72 8.60 +/- 1.01 0.052% * 1.0753% (0.70 0.02 1.71) = 0.001% HD3 LYS+ 108 - HE3 LYS+ 117 21.14 +/- 5.90 0.031% * 0.8352% (0.54 0.02 0.02) = 0.001% QB ALA 70 - HE3 LYS+ 81 16.39 +/- 4.04 0.003% * 1.3046% (0.85 0.02 0.02) = 0.000% QB ALA 70 - HE3 LYS+ 108 20.11 +/- 4.17 0.002% * 1.4135% (0.92 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 72 11.66 +/- 1.79 0.011% * 0.1754% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 81 19.76 +/- 2.58 0.001% * 0.6713% (0.44 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 81 17.12 +/- 1.36 0.001% * 0.3195% (0.21 0.02 0.02) = 0.000% QB ALA 70 - HE3 LYS+ 117 23.27 +/- 3.14 0.000% * 1.3026% (0.84 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 81 20.96 +/- 2.12 0.000% * 0.5670% (0.37 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HE3 LYS+ 81 20.28 +/- 2.04 0.000% * 0.5176% (0.34 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 108 22.21 +/- 3.13 0.000% * 0.3462% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 108 26.30 +/- 3.75 0.000% * 0.7273% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE3 LYS+ 81 26.98 +/- 4.48 0.000% * 0.8365% (0.54 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 81 23.26 +/- 2.87 0.000% * 0.2128% (0.14 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HE3 LYS+ 108 27.44 +/- 3.73 0.000% * 0.5608% (0.36 0.02 0.02) = 0.000% HD3 LYS+ 108 - HE3 LYS+ 72 28.07 +/- 3.87 0.000% * 0.6895% (0.45 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 108 28.16 +/- 3.74 0.000% * 0.6143% (0.40 0.02 0.02) = 0.000% HG LEU 74 - HE3 LYS+ 117 26.79 +/- 3.31 0.000% * 0.3190% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 72 - HE3 LYS+ 117 30.62 +/- 3.20 0.000% * 0.6703% (0.43 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 108 28.40 +/- 4.51 0.000% * 0.2306% (0.15 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 LYS+ 117 31.63 +/- 2.72 0.000% * 0.5661% (0.37 0.02 0.02) = 0.000% T HG3 LYS+ 72 - HE3 LYS+ 117 31.93 +/- 3.16 0.000% * 0.5168% (0.34 0.02 0.02) = 0.000% HG LEU 43 - HE3 LYS+ 117 31.80 +/- 2.86 0.000% * 0.2125% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1510 (1.36, 2.90, 42.39 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 THR 39 - HE3 LYS+ 60 15.01 +/- 4.10 60.322% * 8.0454% (0.23 0.02 0.02) = 45.434% HG3 ARG+ 22 - HE3 LYS+ 60 20.30 +/- 4.97 24.705% * 15.9513% (0.45 0.02 0.02) = 36.894% HB3 LYS+ 20 - HE3 LYS+ 60 24.40 +/- 2.80 3.460% * 16.2014% (0.46 0.02 0.02) = 5.248% HG13 ILE 19 - HE3 LYS+ 60 23.42 +/- 1.66 3.444% * 15.6355% (0.44 0.02 0.02) = 5.042% HG LEU 74 - HE3 LYS+ 60 22.87 +/- 2.95 4.970% * 8.9105% (0.25 0.02 0.02) = 4.146% HG2 LYS+ 78 - HE3 LYS+ 60 28.66 +/- 5.29 1.826% * 11.3537% (0.32 0.02 0.02) = 1.941% QB ALA 91 - HE3 LYS+ 60 33.34 +/- 2.82 0.485% * 16.4920% (0.46 0.02 0.02) = 0.749% HB2 LEU 17 - HE3 LYS+ 60 30.60 +/- 3.16 0.787% * 7.4103% (0.21 0.02 0.02) = 0.546% Peak unassigned. Peak 1513 (8.97, 1.57, 42.16 ppm): 8 chemical-shift based assignments, quality = 0.781, support = 4.06, residual support = 17.3: HN MET 97 - HB ILE 19 3.68 +/- 0.90 86.283% * 99.4442% (0.78 4.06 17.33) = 99.991% kept HN THR 96 - HB ILE 19 7.80 +/- 1.02 1.782% * 0.1597% (0.25 0.02 0.02) = 0.003% HN PHE 21 - HB ILE 19 7.44 +/- 0.34 2.293% * 0.1152% (0.18 0.02 0.84) = 0.003% HN ARG+ 22 - HB3 LEU 23 6.15 +/- 0.64 7.032% * 0.0176% (0.03 0.02 5.16) = 0.001% HN ARG+ 22 - HB ILE 19 10.57 +/- 0.41 0.280% * 0.1942% (0.31 0.02 0.02) = 0.001% HN PHE 21 - HB3 LEU 23 7.61 +/- 1.12 2.298% * 0.0104% (0.02 0.02 0.02) = 0.000% HN MET 97 - HB3 LEU 23 16.04 +/- 0.82 0.023% * 0.0443% (0.07 0.02 0.02) = 0.000% HN THR 96 - HB3 LEU 23 19.05 +/- 1.33 0.008% * 0.0145% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1514 (7.34, 1.57, 42.17 ppm): Eliminated by volume filter. No tentative assignment possible. 21 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QE PHE 34 - HB ILE 19 7.21 +/- 0.55 9.499% * 17.5856% (0.63 0.02 3.49) = 39.084% HZ2 TRP 51 - HB3 LEU 23 4.87 +/- 0.75 76.099% * 1.5659% (0.06 0.02 33.31) = 27.881% HZ PHE 34 - HB ILE 19 8.07 +/- 0.97 5.778% * 17.5856% (0.63 0.02 3.49) = 23.775% QD PHE 34 - HB ILE 19 8.41 +/- 0.44 3.537% * 7.4913% (0.27 0.02 3.49) = 6.199% HN ARG+ 84 - HB ILE 19 11.18 +/- 1.90 1.456% * 5.4762% (0.20 0.02 0.02) = 1.866% HN VAL 47 - HB ILE 19 12.49 +/- 0.76 0.337% * 6.1062% (0.22 0.02 0.02) = 0.482% HN VAL 47 - HB3 LEU 23 8.85 +/- 0.73 2.666% * 0.5437% (0.02 0.02 0.02) = 0.339% HZ2 TRP 51 - HB ILE 19 18.16 +/- 1.00 0.031% * 17.5856% (0.63 0.02 0.02) = 0.129% HE22 GLN 102 - HB ILE 19 17.32 +/- 1.87 0.053% * 7.4913% (0.27 0.02 0.02) = 0.093% QE PHE 34 - HB3 LEU 23 14.60 +/- 0.91 0.130% * 1.5659% (0.06 0.02 0.02) = 0.048% HN ARG+ 84 - HB3 LEU 90 14.71 +/- 1.67 0.167% * 0.9399% (0.03 0.02 0.02) = 0.037% HZ PHE 34 - HB3 LEU 23 15.77 +/- 1.28 0.087% * 1.5659% (0.06 0.02 0.02) = 0.032% QD PHE 34 - HB3 LEU 23 16.34 +/- 0.82 0.064% * 0.6671% (0.02 0.02 0.02) = 0.010% QE PHE 34 - HB3 LEU 90 22.12 +/- 3.00 0.011% * 3.0184% (0.11 0.02 0.02) = 0.008% HN ARG+ 84 - HB3 LEU 23 19.75 +/- 3.77 0.041% * 0.4876% (0.02 0.02 0.02) = 0.005% HZ PHE 34 - HB3 LEU 90 24.82 +/- 3.24 0.006% * 3.0184% (0.11 0.02 0.02) = 0.004% QD PHE 34 - HB3 LEU 90 22.58 +/- 3.31 0.011% * 1.2858% (0.05 0.02 0.02) = 0.003% HE22 GLN 102 - HB3 LEU 90 23.33 +/- 2.32 0.009% * 1.2858% (0.05 0.02 0.02) = 0.003% HE22 GLN 102 - HB3 LEU 23 22.29 +/- 2.89 0.015% * 0.6671% (0.02 0.02 0.02) = 0.002% HZ2 TRP 51 - HB3 LEU 90 34.47 +/- 2.84 0.001% * 3.0184% (0.11 0.02 0.02) = 0.001% HN VAL 47 - HB3 LEU 90 30.54 +/- 1.91 0.002% * 1.0481% (0.04 0.02 0.02) = 0.000% Peak unassigned. Peak 1522 (4.81, 1.56, 42.22 ppm): 6 chemical-shift based assignments, quality = 0.547, support = 1.42, residual support = 17.3: HA MET 97 - HB ILE 19 4.09 +/- 0.83 97.211% * 97.0244% (0.55 1.42 17.33) = 99.991% kept HA LYS+ 113 - HB ILE 19 9.43 +/- 2.04 2.518% * 0.3109% (0.12 0.02 0.02) = 0.008% HA GLU- 107 - HB3 LEU 90 19.45 +/- 3.86 0.089% * 0.5340% (0.21 0.02 0.02) = 0.001% HA GLU- 107 - HB ILE 19 18.98 +/- 3.39 0.022% * 1.5569% (0.62 0.02 0.02) = 0.000% HA LYS+ 113 - HB3 LEU 90 13.30 +/- 1.60 0.135% * 0.1066% (0.04 0.02 0.02) = 0.000% HA MET 97 - HB3 LEU 90 18.03 +/- 1.95 0.025% * 0.4673% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1658 (1.68, 3.06, 42.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1659 (1.68, 2.97, 42.26 ppm): 15 chemical-shift based assignments, quality = 0.324, support = 1.0, residual support = 19.7: O HD3 LYS+ 55 - HE3 LYS+ 55 2.84 +/- 0.14 99.888% * 78.3893% (0.32 1.00 19.65) = 99.999% kept HB3 MET 97 - HE3 LYS+ 113 11.43 +/- 1.94 0.072% * 0.7523% (0.16 0.02 0.02) = 0.001% HG3 ARG+ 84 - HE3 LYS+ 113 15.51 +/- 2.92 0.031% * 1.3526% (0.28 0.02 0.02) = 0.001% HG3 ARG+ 84 - HE2 LYS+ 117 18.43 +/- 2.54 0.003% * 1.7278% (0.36 0.02 0.02) = 0.000% T HB3 MET 126 - HE2 LYS+ 117 24.11 +/- 4.13 0.001% * 3.4562% (0.72 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE3 LYS+ 113 17.68 +/- 2.38 0.003% * 0.5971% (0.12 0.02 0.02) = 0.000% T HB3 MET 126 - HE3 LYS+ 113 27.69 +/- 4.10 0.000% * 2.7057% (0.56 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE3 LYS+ 55 19.77 +/- 2.42 0.002% * 0.3460% (0.07 0.02 0.02) = 0.000% HB3 MET 97 - HE2 LYS+ 117 22.62 +/- 2.30 0.001% * 0.9610% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 55 - HE3 LYS+ 113 32.75 +/- 3.47 0.000% * 2.7057% (0.56 0.02 0.02) = 0.000% HB3 ARG+ 22 - HE2 LYS+ 117 28.32 +/- 3.42 0.000% * 0.7627% (0.16 0.02 0.02) = 0.000% HB3 MET 97 - HE3 LYS+ 55 26.40 +/- 1.92 0.000% * 0.4359% (0.09 0.02 0.02) = 0.000% HG3 ARG+ 84 - HE3 LYS+ 55 32.87 +/- 4.08 0.000% * 0.7837% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 55 - HE2 LYS+ 117 44.99 +/- 3.74 0.000% * 3.4562% (0.72 0.02 0.02) = 0.000% T HB3 MET 126 - HE3 LYS+ 55 47.69 +/- 7.01 0.000% * 1.5678% (0.32 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 1660 (1.40, 3.29, 42.22 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 LYS+ 44 - HE3 LYS+ 63 12.09 +/- 1.69 44.836% * 6.6813% (0.28 0.02 0.02) = 32.048% QB ALA 42 - HE3 LYS+ 63 14.19 +/- 1.97 17.174% * 16.3605% (0.70 0.02 0.02) = 30.060% QG2 THR 39 - HE3 LYS+ 63 15.17 +/- 2.76 13.825% * 8.0525% (0.34 0.02 0.02) = 11.910% T HG LEU 74 - HE3 LYS+ 63 17.55 +/- 3.61 11.516% * 8.4997% (0.36 0.02 0.02) = 10.471% QG2 THR 38 - HE3 LYS+ 63 17.83 +/- 1.49 4.009% * 14.9690% (0.64 0.02 0.02) = 6.421% HD3 LYS+ 20 - HE3 LYS+ 63 21.54 +/- 2.23 2.079% * 18.9028% (0.80 0.02 0.02) = 4.203% HG2 LYS+ 78 - HE3 LYS+ 63 22.62 +/- 6.79 5.130% * 4.8841% (0.21 0.02 0.02) = 2.680% QB ALA 37 - HE3 LYS+ 63 21.59 +/- 2.23 1.335% * 14.9690% (0.64 0.02 0.02) = 2.138% HG3 LYS+ 108 - HE3 LYS+ 63 35.63 +/- 4.71 0.097% * 6.6813% (0.28 0.02 0.02) = 0.069% Peak unassigned. Peak 1661 (1.41, 3.06, 42.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1665 (1.04, 2.61, 42.08 ppm): 4 chemical-shift based assignments, quality = 0.354, support = 2.48, residual support = 46.9: O HG3 LYS+ 20 - HE2 LYS+ 20 3.67 +/- 0.45 99.661% * 98.7454% (0.35 2.48 46.86) = 99.999% kept QG1 VAL 99 - HE2 LYS+ 20 11.04 +/- 1.67 0.312% * 0.1665% (0.07 0.02 0.02) = 0.001% HG LEU 74 - HE2 LYS+ 20 16.83 +/- 1.20 0.014% * 0.7724% (0.34 0.02 0.02) = 0.000% HG13 ILE 100 - HE2 LYS+ 20 17.80 +/- 2.43 0.013% * 0.3157% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1666 (0.94, 2.97, 42.26 ppm): Eliminated by volume filter. No tentative assignment possible. 30 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD1 LEU 17 - HE3 LYS+ 113 9.14 +/- 1.54 35.332% * 4.8729% (0.47 0.02 0.02) = 40.427% QG1 VAL 105 - HE2 LYS+ 117 13.50 +/- 4.45 12.410% * 6.0621% (0.58 0.02 0.02) = 17.665% QG1 VAL 105 - HE3 LYS+ 113 11.37 +/- 2.40 12.387% * 4.8837% (0.47 0.02 0.02) = 14.204% QD1 LEU 17 - HE2 LYS+ 117 13.21 +/- 2.66 8.151% * 6.0487% (0.58 0.02 0.02) = 11.577% QG2 VAL 99 - HE3 LYS+ 113 13.42 +/- 3.00 9.169% * 2.0078% (0.19 0.02 0.02) = 4.323% QG2 VAL 62 - HE3 LYS+ 55 12.62 +/- 1.63 5.609% * 1.9158% (0.18 0.02 0.02) = 2.523% QG2 ILE 29 - HE3 LYS+ 55 13.62 +/- 1.94 4.371% * 1.7528% (0.17 0.02 0.02) = 1.799% HG3 LYS+ 63 - HE3 LYS+ 55 15.22 +/- 3.19 4.165% * 1.4837% (0.14 0.02 0.02) = 1.451% QG2 ILE 29 - HE3 LYS+ 113 15.63 +/- 1.36 1.618% * 3.7323% (0.36 0.02 0.02) = 1.418% HG12 ILE 29 - HE3 LYS+ 55 16.05 +/- 2.22 2.214% * 1.9895% (0.19 0.02 0.02) = 1.034% HG12 ILE 68 - HE3 LYS+ 113 16.69 +/- 1.83 1.163% * 3.7323% (0.36 0.02 0.02) = 1.019% HG12 ILE 29 - HE3 LYS+ 113 18.82 +/- 1.90 0.743% * 4.2363% (0.40 0.02 0.02) = 0.739% HG LEU 74 - HE3 LYS+ 113 19.13 +/- 2.66 0.654% * 3.2218% (0.31 0.02 0.02) = 0.495% QG2 VAL 62 - HE3 LYS+ 113 19.97 +/- 1.63 0.363% * 4.0792% (0.39 0.02 0.02) = 0.348% QG2 VAL 73 - HE3 LYS+ 113 20.35 +/- 2.35 0.361% * 2.9621% (0.28 0.02 0.02) = 0.251% QG2 VAL 99 - HE2 LYS+ 117 21.43 +/- 3.20 0.244% * 2.4922% (0.24 0.02 0.02) = 0.143% QG2 VAL 73 - HE2 LYS+ 117 25.01 +/- 4.03 0.108% * 3.6769% (0.35 0.02 0.02) = 0.093% HG12 ILE 68 - HE3 LYS+ 55 22.13 +/- 2.16 0.178% * 1.7528% (0.17 0.02 0.02) = 0.073% QG2 ILE 29 - HE2 LYS+ 117 25.89 +/- 2.45 0.067% * 4.6328% (0.44 0.02 0.02) = 0.073% QG2 VAL 99 - HE3 LYS+ 55 21.29 +/- 3.11 0.289% * 0.9429% (0.09 0.02 0.02) = 0.064% HG LEU 74 - HE2 LYS+ 117 26.48 +/- 3.09 0.055% * 3.9992% (0.38 0.02 0.02) = 0.052% HG12 ILE 68 - HE2 LYS+ 117 27.88 +/- 2.13 0.038% * 4.6328% (0.44 0.02 0.02) = 0.042% QG2 VAL 62 - HE2 LYS+ 117 29.02 +/- 2.14 0.031% * 5.0635% (0.48 0.02 0.02) = 0.037% HG12 ILE 29 - HE2 LYS+ 117 31.07 +/- 3.01 0.026% * 5.2585% (0.50 0.02 0.02) = 0.031% QG2 VAL 73 - HE3 LYS+ 55 25.53 +/- 2.62 0.088% * 1.3911% (0.13 0.02 0.02) = 0.029% QD1 LEU 17 - HE3 LYS+ 55 27.36 +/- 1.85 0.049% * 2.2885% (0.22 0.02 0.02) = 0.026% HG3 LYS+ 63 - HE3 LYS+ 113 30.00 +/- 2.59 0.031% * 3.1593% (0.30 0.02 0.02) = 0.023% HG LEU 74 - HE3 LYS+ 55 27.66 +/- 2.92 0.049% * 1.5131% (0.14 0.02 0.02) = 0.017% QG1 VAL 105 - HE3 LYS+ 55 30.70 +/- 4.10 0.031% * 2.2936% (0.22 0.02 0.02) = 0.017% HG3 LYS+ 63 - HE2 LYS+ 117 39.99 +/- 4.43 0.006% * 3.9216% (0.37 0.02 0.02) = 0.005% Peak unassigned. Peak 1667 (0.93, 2.87, 42.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1668 (0.93, 2.77, 42.02 ppm): Eliminated by volume filter. No tentative assignment possible. 36 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG1 VAL 105 - HE3 LYS+ 111 7.64 +/- 1.77 24.598% * 3.8360% (0.16 0.02 0.02) = 31.806% QD1 LEU 17 - HE3 LYS+ 32 10.73 +/- 2.92 8.252% * 7.5769% (0.32 0.02 0.02) = 21.077% QG2 ILE 29 - HE3 LYS+ 32 9.62 +/- 1.37 5.241% * 5.2162% (0.22 0.02 0.02) = 9.216% HG12 ILE 68 - HE3 LYS+ 32 9.69 +/- 1.09 4.580% * 5.2162% (0.22 0.02 0.02) = 8.053% QG2 ILE 29 - HE3 LYS+ 20 7.47 +/- 0.88 18.612% * 1.2776% (0.05 0.02 0.02) = 8.015% HG12 ILE 29 - HE3 LYS+ 20 8.42 +/- 1.25 9.771% * 1.4893% (0.06 0.02 0.02) = 4.905% HG13 ILE 68 - HE3 LYS+ 32 8.92 +/- 0.65 6.419% * 1.3299% (0.06 0.02 0.02) = 2.877% QD1 LEU 17 - HE3 LYS+ 111 11.75 +/- 1.64 1.750% * 3.8617% (0.16 0.02 0.02) = 2.278% QD1 LEU 17 - HE3 LYS+ 20 10.35 +/- 1.20 2.981% * 1.8558% (0.08 0.02 0.02) = 1.865% HG12 ILE 29 - HE3 LYS+ 32 12.84 +/- 1.37 0.715% * 6.0806% (0.26 0.02 0.02) = 1.466% QG2 VAL 99 - HE3 LYS+ 32 11.71 +/- 1.70 1.629% * 2.5903% (0.11 0.02 0.02) = 1.422% QG1 VAL 105 - HE3 LYS+ 32 15.40 +/- 3.12 0.387% * 7.5266% (0.32 0.02 0.02) = 0.981% HG12 ILE 68 - HE3 LYS+ 20 11.06 +/- 1.42 2.073% * 1.2776% (0.05 0.02 0.02) = 0.893% QG2 VAL 62 - HE3 LYS+ 32 14.44 +/- 0.90 0.343% * 5.8034% (0.25 0.02 0.02) = 0.671% HG12 ILE 68 - HE3 LYS+ 111 17.58 +/- 4.47 0.727% * 2.6585% (0.11 0.02 0.02) = 0.652% QG2 VAL 99 - HE3 LYS+ 20 11.13 +/- 1.93 2.954% * 0.6344% (0.03 0.02 0.02) = 0.632% QG2 VAL 99 - HE3 LYS+ 111 13.08 +/- 2.81 1.406% * 1.3202% (0.06 0.02 0.02) = 0.626% QG2 VAL 62 - HE3 LYS+ 20 12.90 +/- 1.11 0.691% * 1.4214% (0.06 0.02 0.02) = 0.331% QG2 ILE 29 - HE3 LYS+ 111 18.16 +/- 3.53 0.331% * 2.6585% (0.11 0.02 0.02) = 0.296% HG13 ILE 68 - HE3 LYS+ 111 16.63 +/- 4.48 1.220% * 0.6778% (0.03 0.02 0.02) = 0.279% HG13 ILE 68 - HE3 LYS+ 20 10.80 +/- 1.56 2.364% * 0.3257% (0.01 0.02 0.02) = 0.260% QG1 VAL 105 - HE3 LYS+ 20 15.80 +/- 3.02 0.332% * 1.8434% (0.08 0.02 0.02) = 0.206% HG LEU 74 - HE3 LYS+ 111 17.29 +/- 2.82 0.212% * 2.5311% (0.11 0.02 0.02) = 0.181% HG LEU 74 - HE3 LYS+ 32 17.61 +/- 1.28 0.100% * 4.9661% (0.21 0.02 0.02) = 0.168% QG2 VAL 87 - HE3 LYS+ 111 15.90 +/- 3.30 0.820% * 0.5972% (0.03 0.02 0.02) = 0.165% QG2 VAL 73 - HE3 LYS+ 111 17.89 +/- 2.96 0.160% * 2.6585% (0.11 0.02 0.02) = 0.143% QG2 VAL 73 - HE3 LYS+ 32 18.40 +/- 1.06 0.077% * 5.2162% (0.22 0.02 0.02) = 0.135% QG2 VAL 87 - HE3 LYS+ 32 16.52 +/- 3.40 0.292% * 1.1717% (0.05 0.02 0.02) = 0.115% QG2 VAL 87 - HE3 LYS+ 20 15.59 +/- 3.22 0.623% * 0.2870% (0.01 0.02 0.02) = 0.060% QG2 VAL 62 - HE3 LYS+ 111 20.81 +/- 2.77 0.059% * 2.9578% (0.13 0.02 0.02) = 0.059% HG12 ILE 29 - HE3 LYS+ 111 22.16 +/- 3.73 0.056% * 3.0991% (0.13 0.02 0.02) = 0.058% HG LEU 74 - HE3 LYS+ 20 17.21 +/- 1.46 0.120% * 1.2163% (0.05 0.02 0.02) = 0.049% QG2 VAL 73 - HE3 LYS+ 20 19.11 +/- 1.30 0.059% * 1.2776% (0.05 0.02 0.02) = 0.025% HG3 LYS+ 63 - HE3 LYS+ 32 24.58 +/- 1.45 0.014% * 4.2992% (0.18 0.02 0.02) = 0.021% HG3 LYS+ 63 - HE3 LYS+ 20 21.98 +/- 1.70 0.029% * 1.0530% (0.04 0.02 0.02) = 0.010% HG3 LYS+ 63 - HE3 LYS+ 111 30.67 +/- 2.75 0.005% * 2.1912% (0.09 0.02 0.02) = 0.003% Peak unassigned. Peak 1669 (0.73, 3.00, 42.26 ppm): Eliminated by volume filter. No tentative assignment possible. 24 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 ILE 48 - HE3 LYS+ 55 10.85 +/- 1.32 30.391% * 3.4208% (0.24 0.02 0.02) = 34.294% QD1 ILE 68 - HE3 LYS+ 113 12.96 +/- 1.56 11.030% * 7.3562% (0.52 0.02 0.02) = 26.765% HG2 PRO 59 - HE3 LYS+ 55 10.84 +/- 3.16 36.614% * 1.0844% (0.08 0.02 0.02) = 13.097% QG2 ILE 101 - HE3 LYS+ 113 14.81 +/- 3.09 7.417% * 2.7608% (0.19 0.02 0.02) = 6.755% QG2 ILE 101 - HE2 LYS+ 117 19.87 +/- 2.89 2.879% * 3.7601% (0.26 0.02 0.02) = 3.572% QG2 VAL 40 - HE3 LYS+ 113 19.07 +/- 1.98 1.099% * 6.7906% (0.48 0.02 0.02) = 2.463% QD1 ILE 68 - HE3 LYS+ 55 18.98 +/- 1.29 1.000% * 7.0278% (0.49 0.02 0.02) = 2.317% HG3 LYS+ 66 - HE3 LYS+ 113 21.44 +/- 2.62 0.893% * 6.1444% (0.43 0.02 0.02) = 1.809% HG3 LYS+ 66 - HE3 LYS+ 55 19.93 +/- 2.87 0.838% * 5.8701% (0.41 0.02 0.02) = 1.623% QD1 ILE 68 - HE2 LYS+ 117 22.16 +/- 1.90 0.473% * 10.0186% (0.70 0.02 0.02) = 1.564% QG2 VAL 40 - HE3 LYS+ 55 20.34 +/- 1.76 0.640% * 6.4875% (0.46 0.02 0.02) = 1.370% QG2 ILE 48 - HE3 LYS+ 113 19.42 +/- 1.50 1.017% * 3.5806% (0.25 0.02 0.02) = 1.201% HG3 LYS+ 44 - HE3 LYS+ 55 15.74 +/- 1.51 2.926% * 1.0844% (0.08 0.02 0.02) = 1.046% HG LEU 74 - HE3 LYS+ 113 19.13 +/- 2.66 1.365% * 1.2424% (0.09 0.02 0.02) = 0.560% QG2 VAL 40 - HE2 LYS+ 117 26.91 +/- 3.05 0.171% * 9.2483% (0.65 0.02 0.02) = 0.522% HG3 LYS+ 66 - HE2 LYS+ 117 31.06 +/- 3.65 0.128% * 8.3682% (0.59 0.02 0.02) = 0.353% QG2 ILE 101 - HE3 LYS+ 55 25.07 +/- 2.97 0.222% * 2.6376% (0.19 0.02 0.02) = 0.194% HG LEU 74 - HE2 LYS+ 117 26.48 +/- 3.09 0.250% * 1.6921% (0.12 0.02 0.02) = 0.139% QG2 ILE 48 - HE2 LYS+ 117 29.34 +/- 2.35 0.086% * 4.8766% (0.34 0.02 0.02) = 0.138% HG3 LYS+ 44 - HE3 LYS+ 113 23.11 +/- 1.77 0.317% * 1.1350% (0.08 0.02 0.02) = 0.119% HG LEU 74 - HE3 LYS+ 55 27.66 +/- 2.92 0.104% * 1.1870% (0.08 0.02 0.02) = 0.041% HG2 PRO 59 - HE3 LYS+ 113 30.47 +/- 3.11 0.092% * 1.1350% (0.08 0.02 0.02) = 0.035% HG3 LYS+ 44 - HE2 LYS+ 117 34.30 +/- 2.76 0.034% * 1.5458% (0.11 0.02 0.02) = 0.017% HG2 PRO 59 - HE2 LYS+ 117 41.84 +/- 4.40 0.014% * 1.5458% (0.11 0.02 0.02) = 0.007% Peak unassigned. Peak 1670 (0.69, 2.61, 42.15 ppm): 9 chemical-shift based assignments, quality = 0.55, support = 1.97, residual support = 29.0: QD1 ILE 19 - HE2 LYS+ 20 5.21 +/- 0.44 84.655% * 94.5207% (0.55 1.98 29.04) = 99.845% kept HG12 ILE 19 - HE2 LYS+ 20 7.59 +/- 0.95 12.012% * 0.8534% (0.49 0.02 29.04) = 0.128% QG2 VAL 94 - HE2 LYS+ 20 11.22 +/- 1.09 1.064% * 0.8902% (0.51 0.02 0.02) = 0.012% QG2 ILE 48 - HE2 LYS+ 20 11.16 +/- 1.15 1.105% * 0.5607% (0.32 0.02 0.02) = 0.008% QG2 ILE 101 - HE2 LYS+ 20 14.36 +/- 2.55 0.416% * 0.6895% (0.40 0.02 0.02) = 0.004% QG1 VAL 62 - HE2 LYS+ 20 13.09 +/- 1.71 0.451% * 0.3290% (0.19 0.02 0.02) = 0.002% HG LEU 67 - HE2 LYS+ 20 16.49 +/- 0.99 0.093% * 1.0082% (0.58 0.02 0.02) = 0.001% QG2 VAL 40 - HE2 LYS+ 20 14.96 +/- 1.35 0.175% * 0.1644% (0.09 0.02 0.02) = 0.000% HG2 PRO 59 - HE2 LYS+ 20 21.19 +/- 2.86 0.029% * 0.9839% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 1671 (0.69, 1.57, 42.22 ppm): 16 chemical-shift based assignments, quality = 0.553, support = 3.31, residual support = 24.8: O HG12 ILE 19 - HB ILE 19 2.50 +/- 0.18 77.921% * 95.3655% (0.55 3.31 24.83) = 99.812% kept O QD1 ILE 19 - HB ILE 19 3.13 +/- 0.21 21.886% * 0.6364% (0.61 0.02 24.83) = 0.187% QG2 VAL 94 - HB ILE 19 8.49 +/- 1.06 0.082% * 0.5980% (0.58 0.02 0.02) = 0.001% QG2 VAL 94 - HB3 LEU 90 9.03 +/- 1.60 0.069% * 0.1706% (0.16 0.02 0.02) = 0.000% QG2 ILE 101 - HB ILE 19 10.67 +/- 2.07 0.024% * 0.4181% (0.40 0.02 0.02) = 0.000% HG LEU 67 - HB ILE 19 12.82 +/- 0.99 0.005% * 0.6364% (0.61 0.02 0.02) = 0.000% QG2 ILE 48 - HB ILE 19 12.41 +/- 0.84 0.006% * 0.3356% (0.32 0.02 0.02) = 0.000% QG1 VAL 62 - HB ILE 19 12.85 +/- 1.35 0.006% * 0.2352% (0.23 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 90 18.08 +/- 1.82 0.001% * 0.1816% (0.17 0.02 0.02) = 0.000% HG2 PRO 59 - HB ILE 19 22.75 +/- 2.17 0.000% * 0.6182% (0.59 0.02 0.02) = 0.000% QG2 ILE 101 - HB3 LEU 90 17.91 +/- 2.51 0.001% * 0.1193% (0.11 0.02 0.02) = 0.000% HG12 ILE 19 - HB3 LEU 90 21.26 +/- 2.02 0.000% * 0.1643% (0.16 0.02 0.02) = 0.000% HG LEU 67 - HB3 LEU 90 28.12 +/- 1.90 0.000% * 0.1816% (0.17 0.02 0.02) = 0.000% QG2 ILE 48 - HB3 LEU 90 26.81 +/- 1.97 0.000% * 0.0958% (0.09 0.02 0.02) = 0.000% QG1 VAL 62 - HB3 LEU 90 26.46 +/- 2.52 0.000% * 0.0671% (0.06 0.02 0.02) = 0.000% HG2 PRO 59 - HB3 LEU 90 39.14 +/- 4.00 0.000% * 0.1764% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1672 (0.02, 1.57, 42.22 ppm): 2 chemical-shift based assignments, quality = 0.265, support = 4.0, residual support = 24.8: O QG2 ILE 19 - HB ILE 19 2.12 +/- 0.01 99.999% * 99.8376% (0.27 4.00 24.83) = 100.000% kept QG2 ILE 19 - HB3 LEU 90 16.35 +/- 2.12 0.001% * 0.1624% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1674 (8.88, 1.62, 41.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1675 (7.35, 2.80, 41.80 ppm): 14 chemical-shift based assignments, quality = 0.231, support = 1.26, residual support = 17.8: QE PHE 34 - HE3 LYS+ 32 4.08 +/- 1.01 54.295% * 38.6657% (0.45 2.44 34.54) = 51.581% kept HZ PHE 34 - HE3 LYS+ 32 4.64 +/- 1.14 33.719% * 58.3933% (0.45 3.69 34.54) = 48.378% QD PHE 34 - HE3 LYS+ 32 5.67 +/- 1.19 10.791% * 0.1213% (0.17 0.02 34.54) = 0.032% QE PHE 34 - HE3 LYS+ 111 16.36 +/- 5.91 0.410% * 0.4726% (0.67 0.02 0.02) = 0.005% QD PHE 34 - HE3 LYS+ 111 16.62 +/- 6.28 0.395% * 0.1810% (0.26 0.02 0.02) = 0.002% HZ PHE 34 - HE3 LYS+ 111 18.59 +/- 6.28 0.072% * 0.4726% (0.67 0.02 0.02) = 0.001% HE22 GLN 102 - HE3 LYS+ 111 17.70 +/- 3.04 0.054% * 0.2676% (0.38 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 32 12.29 +/- 1.13 0.116% * 0.0971% (0.14 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 32 16.36 +/- 2.76 0.106% * 0.0863% (0.12 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 32 19.14 +/- 1.55 0.010% * 0.3168% (0.45 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 111 16.27 +/- 1.81 0.024% * 0.1288% (0.18 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 111 28.12 +/- 3.65 0.001% * 0.4726% (0.67 0.02 0.02) = 0.000% HE22 GLN 102 - HE3 LYS+ 32 22.82 +/- 2.31 0.003% * 0.1793% (0.25 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 111 23.84 +/- 4.85 0.003% * 0.1449% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1676 (4.98, 1.63, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1679 (3.74, 1.16, 41.79 ppm): 5 chemical-shift based assignments, quality = 0.306, support = 3.37, residual support = 34.8: T HA LEU 43 - HB ILE 68 4.83 +/- 0.54 69.774% * 98.4586% (0.31 3.37 34.85) = 99.953% kept T HA LYS+ 44 - HB ILE 68 5.66 +/- 0.20 29.782% * 0.1013% (0.05 0.02 1.56) = 0.044% HA ILE 48 - HB ILE 68 11.97 +/- 0.58 0.331% * 0.5605% (0.29 0.02 0.02) = 0.003% HD3 PRO 104 - HB ILE 68 16.00 +/- 1.27 0.068% * 0.5847% (0.31 0.02 0.02) = 0.001% HB3 SER 27 - HB ILE 68 16.67 +/- 0.86 0.044% * 0.2949% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1682 (2.81, 2.80, 41.87 ppm): 2 diagonal assignments: HE3 LYS+ 111 - HE3 LYS+ 111 (0.97) kept HE3 LYS+ 32 - HE3 LYS+ 32 (0.78) Peak 1683 (2.73, 2.73, 41.82 ppm): 1 diagonal assignment: HB3 ASP- 115 - HB3 ASP- 115 (0.91) kept Peak 1684 (2.72, 2.54, 41.72 ppm): 5 chemical-shift based assignments, quality = 0.581, support = 1.0, residual support = 15.0: O HB3 ASP- 115 - HB2 ASP- 115 1.75 +/- 0.00 99.996% * 94.7374% (0.58 1.00 15.01) = 100.000% kept HE3 LYS+ 120 - HB2 ASP- 115 13.60 +/- 3.59 0.004% * 0.6742% (0.21 0.02 0.02) = 0.000% HE3 LYS+ 20 - HB2 ASP- 115 15.65 +/- 2.02 0.000% * 0.9793% (0.30 0.02 0.02) = 0.000% HB3 PHE 21 - HB2 ASP- 115 20.39 +/- 1.57 0.000% * 1.5004% (0.46 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ASP- 115 30.30 +/- 1.87 0.000% * 2.1087% (0.65 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1687 (2.63, 2.62, 41.91 ppm): 1 diagonal assignment: HB3 ASP- 82 - HB3 ASP- 82 (0.11) kept Peak 1688 (2.55, 2.73, 41.78 ppm): 4 chemical-shift based assignments, quality = 0.463, support = 1.0, residual support = 15.0: O T HB2 ASP- 115 - HB3 ASP- 115 1.75 +/- 0.00 100.000% * 94.2217% (0.46 1.00 15.01) = 100.000% kept HB3 ASP- 36 - HB3 ASP- 115 27.71 +/- 2.93 0.000% * 2.0884% (0.51 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 ASP- 115 31.09 +/- 2.05 0.000% * 3.1764% (0.78 0.02 0.02) = 0.000% HB2 ASP- 36 - HB3 ASP- 115 26.74 +/- 3.13 0.000% * 0.5136% (0.13 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1694 (2.11, 1.16, 41.76 ppm): 12 chemical-shift based assignments, quality = 0.216, support = 2.9, residual support = 23.5: T HB3 LEU 43 - HB ILE 68 2.56 +/- 0.54 47.688% * 68.2636% (0.32 4.30 34.85) = 67.428% kept T HB2 LEU 43 - HB ILE 68 2.53 +/- 0.28 52.250% * 30.0962% (0.13 4.61 34.85) = 32.572% HB VAL 47 - HB ILE 68 8.23 +/- 1.09 0.047% * 0.0707% (0.07 0.02 0.02) = 0.000% HB VAL 65 - HB ILE 68 11.41 +/- 1.15 0.008% * 0.2426% (0.24 0.02 0.02) = 0.000% HB3 GLU- 75 - HB ILE 68 13.68 +/- 0.73 0.002% * 0.3069% (0.31 0.02 0.02) = 0.000% HG3 GLU- 56 - HB ILE 68 15.28 +/- 1.56 0.001% * 0.3168% (0.32 0.02 0.02) = 0.000% HA1 GLY 58 - HB ILE 68 13.09 +/- 0.69 0.003% * 0.0630% (0.06 0.02 0.02) = 0.000% HB2 ASP- 28 - HB ILE 68 14.68 +/- 0.91 0.001% * 0.0707% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 110 - HB ILE 68 19.80 +/- 3.62 0.000% * 0.1083% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 110 - HB ILE 68 20.38 +/- 3.90 0.000% * 0.0883% (0.09 0.02 0.02) = 0.000% HB VAL 87 - HB ILE 68 22.55 +/- 2.85 0.000% * 0.2306% (0.23 0.02 0.02) = 0.000% HB VAL 125 - HB ILE 68 26.51 +/- 3.66 0.000% * 0.1423% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1696 (1.59, 2.80, 41.88 ppm): 20 chemical-shift based assignments, quality = 0.422, support = 1.08, residual support = 24.0: O HD3 LYS+ 32 - HE3 LYS+ 32 2.73 +/- 0.29 68.905% * 32.1445% (0.78 2.00 44.38) = 54.140% kept HB3 LYS+ 32 - HE3 LYS+ 32 3.48 +/- 0.80 29.018% * 64.6453% (0.76 4.14 44.38) = 45.852% HB ILE 19 - HE3 LYS+ 32 6.39 +/- 0.94 0.707% * 0.0868% (0.21 0.02 0.02) = 0.002% HG3 LYS+ 110 - HE3 LYS+ 111 8.59 +/- 1.48 0.207% * 0.2664% (0.65 0.02 0.02) = 0.001% HB ILE 19 - HE3 LYS+ 111 13.37 +/- 4.03 0.553% * 0.0967% (0.23 0.02 0.02) = 0.001% HG2 LYS+ 110 - HE3 LYS+ 111 8.46 +/- 1.48 0.170% * 0.2508% (0.61 0.02 0.02) = 0.001% HB3 LYS+ 32 - HE3 LYS+ 111 16.29 +/- 6.50 0.076% * 0.3478% (0.84 0.02 0.02) = 0.001% HB3 LEU 17 - HE3 LYS+ 32 12.18 +/- 2.36 0.083% * 0.2909% (0.70 0.02 0.02) = 0.001% HD3 LYS+ 32 - HE3 LYS+ 111 15.83 +/- 6.31 0.057% * 0.3579% (0.87 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 32 12.59 +/- 3.33 0.202% * 0.0775% (0.19 0.02 0.02) = 0.000% HB3 LEU 17 - HE3 LYS+ 111 12.37 +/- 1.99 0.014% * 0.3239% (0.78 0.02 0.02) = 0.000% HG LEU 17 - HE3 LYS+ 111 13.58 +/- 1.43 0.006% * 0.0863% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 110 - HE3 LYS+ 32 19.72 +/- 3.75 0.001% * 0.2253% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 110 - HE3 LYS+ 32 19.78 +/- 3.58 0.001% * 0.2392% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE3 LYS+ 111 20.19 +/- 3.39 0.001% * 0.1197% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 78 - HE3 LYS+ 32 22.95 +/- 2.90 0.000% * 0.1075% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 60 - HE3 LYS+ 32 25.15 +/- 1.87 0.000% * 0.0968% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 32 25.90 +/- 1.78 0.000% * 0.0610% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 60 - HE3 LYS+ 111 31.83 +/- 4.48 0.000% * 0.1078% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 60 - HE3 LYS+ 111 32.86 +/- 4.85 0.000% * 0.0679% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1697 (1.63, 2.10, 41.79 ppm): 22 chemical-shift based assignments, quality = 0.507, support = 0.702, residual support = 0.968: HB2 LEU 67 - HB3 LEU 43 6.72 +/- 0.70 20.812% * 72.5521% (0.78 1.08 1.49) = 64.991% kept HB2 LEU 67 - HB2 LEU 43 5.56 +/- 0.69 63.983% * 12.5082% (0.67 0.22 1.49) = 34.447% HB3 MET 97 - HB3 LEU 43 8.66 +/- 0.59 5.615% * 0.7293% (0.42 0.02 0.02) = 0.176% HG LEU 23 - HB3 LEU 43 10.74 +/- 0.80 1.441% * 1.4173% (0.82 0.02 0.02) = 0.088% HB3 MET 97 - HB2 LEU 43 9.62 +/- 0.74 3.177% * 0.6277% (0.36 0.02 0.02) = 0.086% HG LEU 23 - HB2 LEU 43 11.12 +/- 0.62 1.110% * 1.2199% (0.71 0.02 0.02) = 0.058% HB ILE 100 - HB2 LEU 43 12.29 +/- 1.49 0.874% * 1.1565% (0.67 0.02 0.02) = 0.044% HB ILE 100 - HB3 LEU 43 12.66 +/- 1.33 0.623% * 1.3437% (0.78 0.02 0.02) = 0.036% HB3 ARG+ 22 - HB3 LEU 43 12.77 +/- 0.72 0.488% * 0.8483% (0.49 0.02 0.02) = 0.018% HG12 ILE 101 - HB3 LEU 43 14.81 +/- 2.09 0.256% * 1.3437% (0.78 0.02 0.02) = 0.015% HG12 ILE 101 - HB2 LEU 43 14.58 +/- 1.94 0.286% * 1.1565% (0.67 0.02 0.02) = 0.014% HB3 ARG+ 22 - HB2 LEU 43 13.40 +/- 0.68 0.364% * 0.7301% (0.42 0.02 0.02) = 0.011% HG3 LYS+ 78 - HB3 LEU 43 19.23 +/- 3.41 0.078% * 0.9088% (0.53 0.02 0.02) = 0.003% HG3 LYS+ 78 - HB2 LEU 43 19.00 +/- 3.30 0.087% * 0.7822% (0.45 0.02 0.02) = 0.003% HB3 LEU 17 - HB3 LEU 43 15.34 +/- 2.29 0.269% * 0.2312% (0.13 0.02 0.02) = 0.003% HG3 ARG+ 84 - HB3 LEU 43 16.97 +/- 1.91 0.120% * 0.4166% (0.24 0.02 0.02) = 0.002% HB3 LEU 17 - HB2 LEU 43 16.24 +/- 2.45 0.201% * 0.1990% (0.12 0.02 0.02) = 0.002% HG3 ARG+ 84 - HB2 LEU 43 17.41 +/- 1.89 0.102% * 0.3586% (0.21 0.02 0.02) = 0.002% HG2 LYS+ 110 - HB3 LEU 43 22.03 +/- 3.86 0.033% * 0.4166% (0.24 0.02 0.02) = 0.001% HG3 LYS+ 110 - HB3 LEU 43 21.91 +/- 3.74 0.029% * 0.3736% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LEU 43 22.53 +/- 3.81 0.027% * 0.3586% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LEU 43 22.38 +/- 3.70 0.024% * 0.3216% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 18 structures by 1.27 A, eliminated. Peak unassigned. Peak 1698 (1.44, 2.75, 41.95 ppm): Eliminated by volume filter. No tentative assignment possible. 20 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HD3 LYS+ 113 - HB3 ASP- 115 9.09 +/- 1.87 38.175% * 12.0226% (0.46 0.02 0.02) = 45.327% HG LEU 90 - HB3 ASP- 115 9.19 +/- 1.88 31.708% * 14.3937% (0.55 0.02 0.02) = 45.073% T HD3 LYS+ 113 - HE3 LYS+ 20 10.91 +/- 2.30 14.574% * 2.9293% (0.11 0.02 0.02) = 4.216% HG3 LYS+ 108 - HB3 ASP- 115 18.87 +/- 4.04 5.266% * 7.5728% (0.29 0.02 0.02) = 3.938% HD3 LYS+ 44 - HE3 LYS+ 20 14.93 +/- 2.15 2.381% * 1.8451% (0.07 0.02 0.02) = 0.434% QG2 THR 38 - HE3 LYS+ 20 14.10 +/- 1.63 3.599% * 0.6142% (0.02 0.02 0.02) = 0.218% HG LEU 74 - HB3 ASP- 115 20.78 +/- 2.61 0.431% * 4.8326% (0.19 0.02 0.02) = 0.206% HG3 LYS+ 55 - HE3 LYS+ 20 20.98 +/- 2.19 0.312% * 3.0420% (0.12 0.02 0.02) = 0.094% HG LEU 74 - HE3 LYS+ 20 17.21 +/- 1.46 0.746% * 1.1774% (0.05 0.02 0.02) = 0.087% HB3 LEU 67 - HE3 LYS+ 20 15.61 +/- 1.28 1.482% * 0.5411% (0.02 0.02 0.02) = 0.079% QG2 THR 38 - HB3 ASP- 115 21.20 +/- 2.16 0.254% * 2.5208% (0.10 0.02 0.02) = 0.063% HD3 LYS+ 44 - HB3 ASP- 115 26.59 +/- 2.60 0.080% * 7.5728% (0.29 0.02 0.02) = 0.060% HG LEU 90 - HE3 LYS+ 20 22.33 +/- 3.49 0.160% * 3.5070% (0.13 0.02 0.02) = 0.055% HB3 LYS+ 60 - HE3 LYS+ 20 23.06 +/- 2.46 0.104% * 3.4759% (0.13 0.02 0.02) = 0.036% QB ALA 37 - HE3 LYS+ 20 19.89 +/- 1.86 0.414% * 0.6142% (0.02 0.02 0.02) = 0.025% HB3 LEU 67 - HB3 ASP- 115 24.52 +/- 2.13 0.114% * 2.2209% (0.09 0.02 0.02) = 0.025% QB ALA 37 - HB3 ASP- 115 25.09 +/- 2.36 0.093% * 2.5208% (0.10 0.02 0.02) = 0.023% HG3 LYS+ 108 - HE3 LYS+ 20 25.58 +/- 4.54 0.088% * 1.8451% (0.07 0.02 0.02) = 0.016% HB3 LYS+ 60 - HB3 ASP- 115 35.28 +/- 2.67 0.009% * 14.2663% (0.55 0.02 0.02) = 0.013% HG3 LYS+ 55 - HB3 ASP- 115 36.28 +/- 2.81 0.010% * 12.4855% (0.48 0.02 0.02) = 0.012% Peak unassigned. Peak 1699 (1.39, 2.62, 42.03 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 2.41, residual support = 46.8: O HD3 LYS+ 20 - HE2 LYS+ 20 2.80 +/- 0.26 46.205% * 96.9000% (0.28 2.41 46.86) = 99.828% kept HB3 LYS+ 20 - HE2 LYS+ 20 3.07 +/- 1.12 53.776% * 0.1434% (0.05 0.02 46.86) = 0.172% QG2 THR 38 - HE2 LYS+ 20 13.47 +/- 1.47 0.008% * 0.3986% (0.14 0.02 0.02) = 0.000% QB ALA 42 - HE2 LYS+ 20 14.43 +/- 1.53 0.003% * 0.4637% (0.16 0.02 0.02) = 0.000% QG2 THR 39 - HE2 LYS+ 20 16.19 +/- 1.52 0.001% * 0.5626% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 44 - HE2 LYS+ 20 14.51 +/- 2.08 0.003% * 0.1264% (0.04 0.02 0.02) = 0.000% HG LEU 74 - HE2 LYS+ 20 16.83 +/- 1.20 0.001% * 0.3708% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 78 - HE2 LYS+ 20 20.83 +/- 4.18 0.001% * 0.3986% (0.14 0.02 0.02) = 0.000% QB ALA 37 - HE2 LYS+ 20 19.25 +/- 1.70 0.001% * 0.3986% (0.14 0.02 0.02) = 0.000% QB ALA 91 - HE2 LYS+ 20 17.61 +/- 2.78 0.001% * 0.1108% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 108 - HE2 LYS+ 20 25.35 +/- 4.15 0.000% * 0.1264% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1701 (1.20, 1.28, 41.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1703 (1.18, 1.17, 41.87 ppm): 1 diagonal assignment: HB ILE 68 - HB ILE 68 (0.61) kept Peak 1705 (1.17, 2.10, 41.75 ppm): 12 chemical-shift based assignments, quality = 0.154, support = 2.25, residual support = 18.2: T HB ILE 68 - HB3 LEU 43 2.56 +/- 0.54 47.658% * 51.0611% (0.29 4.30 34.85) = 52.228% kept T HB ILE 68 - HB2 LEU 43 2.53 +/- 0.28 52.193% * 42.6460% (0.23 4.61 34.85) = 47.771% HB3 LYS+ 66 - HB2 LEU 43 8.64 +/- 1.21 0.099% * 0.5005% (0.62 0.02 0.02) = 0.001% HB3 LYS+ 66 - HB3 LEU 43 9.03 +/- 0.93 0.032% * 0.6427% (0.80 0.02 0.02) = 0.000% HG LEU 74 - HB2 LEU 43 11.72 +/- 0.78 0.005% * 0.5896% (0.73 0.02 0.02) = 0.000% HG LEU 74 - HB3 LEU 43 12.23 +/- 0.86 0.004% * 0.7570% (0.94 0.02 0.02) = 0.000% HB2 LEU 74 - HB2 LEU 43 12.08 +/- 1.14 0.005% * 0.5198% (0.64 0.02 0.02) = 0.000% HB2 LEU 74 - HB3 LEU 43 12.77 +/- 1.20 0.003% * 0.6675% (0.83 0.02 0.02) = 0.000% HG3 PRO 59 - HB3 LEU 43 15.94 +/- 1.53 0.001% * 0.7426% (0.92 0.02 0.02) = 0.000% HG3 PRO 59 - HB2 LEU 43 15.42 +/- 1.65 0.001% * 0.5783% (0.72 0.02 0.02) = 0.000% QG2 THR 106 - HB3 LEU 43 19.88 +/- 2.46 0.000% * 0.7279% (0.90 0.02 0.02) = 0.000% QG2 THR 106 - HB2 LEU 43 20.08 +/- 2.48 0.000% * 0.5669% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1706 (0.87, 1.17, 41.85 ppm): 12 chemical-shift based assignments, quality = 0.41, support = 0.016, residual support = 0.016: QG1 VAL 40 - HB ILE 68 4.81 +/- 0.84 78.577% * 10.2037% (0.51 0.02 0.02) = 79.961% kept QG2 VAL 47 - HB ILE 68 7.00 +/- 1.26 16.248% * 9.2532% (0.47 0.02 0.02) = 14.994% QG2 ILE 100 - HB ILE 68 8.95 +/- 1.60 3.092% * 12.0542% (0.61 0.02 0.02) = 3.717% HG LEU 74 - HB ILE 68 9.92 +/- 0.87 1.245% * 6.0476% (0.30 0.02 0.02) = 0.751% QG1 VAL 80 - HB ILE 68 13.75 +/- 2.49 0.408% * 5.2387% (0.26 0.02 0.02) = 0.213% HB ILE 101 - HB ILE 68 13.21 +/- 1.27 0.238% * 7.2144% (0.36 0.02 0.02) = 0.171% QG2 VAL 122 - HB ILE 68 17.11 +/- 2.57 0.087% * 12.4905% (0.63 0.02 0.02) = 0.108% QG1 VAL 122 - HB ILE 68 17.15 +/- 2.02 0.069% * 7.2144% (0.36 0.02 0.02) = 0.050% QG2 VAL 125 - HB ILE 68 22.15 +/- 3.54 0.020% * 9.7384% (0.49 0.02 0.02) = 0.020% QD1 LEU 90 - HB ILE 68 22.69 +/- 2.37 0.010% * 11.7631% (0.59 0.02 0.02) = 0.011% HG3 LYS+ 117 - HB ILE 68 27.21 +/- 2.19 0.003% * 5.2387% (0.26 0.02 0.02) = 0.002% HG2 LYS+ 117 - HB ILE 68 27.33 +/- 2.02 0.003% * 3.5430% (0.18 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.13 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1707 (0.75, 2.86, 42.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1708 (0.73, 2.76, 42.04 ppm): 16 chemical-shift based assignments, quality = 0.175, support = 0.0148, residual support = 0.0148: QD1 ILE 68 - HE3 LYS+ 20 8.69 +/- 0.98 62.848% * 9.8884% (0.24 0.02 0.02) = 74.141% kept QG2 ILE 48 - HE3 LYS+ 20 11.37 +/- 1.04 14.398% * 5.2141% (0.12 0.02 0.02) = 8.956% HG3 LYS+ 66 - HE3 LYS+ 20 15.04 +/- 2.18 3.685% * 7.9356% (0.19 0.02 0.02) = 3.489% QG2 ILE 101 - HE3 LYS+ 20 14.64 +/- 2.85 6.903% * 4.0743% (0.10 0.02 0.02) = 3.355% QD1 ILE 68 - HB3 ASP- 115 15.97 +/- 1.61 1.905% * 13.9904% (0.33 0.02 0.02) = 3.180% QG2 ILE 101 - HB3 ASP- 115 15.65 +/- 2.66 3.711% * 5.7644% (0.14 0.02 0.02) = 2.552% QG2 VAL 40 - HE3 LYS+ 20 15.53 +/- 1.34 2.219% * 9.3748% (0.22 0.02 0.02) = 2.481% QG2 VAL 40 - HB3 ASP- 115 21.54 +/- 2.21 0.341% * 13.2638% (0.32 0.02 0.02) = 0.540% HG3 LYS+ 66 - HB3 ASP- 115 24.35 +/- 3.54 0.296% * 11.2276% (0.27 0.02 0.02) = 0.396% HG LEU 74 - HE3 LYS+ 20 17.21 +/- 1.46 1.201% * 1.6589% (0.04 0.02 0.02) = 0.238% HG LEU 67 - HE3 LYS+ 20 16.97 +/- 1.10 1.229% * 1.5291% (0.04 0.02 0.02) = 0.224% QG2 ILE 48 - HB3 ASP- 115 23.12 +/- 1.97 0.210% * 7.3770% (0.18 0.02 0.02) = 0.185% HG LEU 74 - HB3 ASP- 115 20.78 +/- 2.61 0.481% * 2.3470% (0.06 0.02 0.02) = 0.135% HG2 PRO 59 - HE3 LYS+ 20 21.37 +/- 2.70 0.413% * 1.7356% (0.04 0.02 0.02) = 0.086% HG LEU 67 - HB3 ASP- 115 24.74 +/- 2.13 0.140% * 2.1635% (0.05 0.02 0.02) = 0.036% HG2 PRO 59 - HB3 ASP- 115 34.88 +/- 3.80 0.020% * 2.4556% (0.06 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 20 structures by 3.19 A, eliminated. Peak unassigned. Peak 1709 (0.73, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1710 (0.75, 1.17, 41.89 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 4.89, residual support = 35.4: O QD1 ILE 68 - HB ILE 68 2.85 +/- 0.38 91.609% * 97.7391% (0.35 4.89 35.44) = 99.977% kept QG2 VAL 40 - HB ILE 68 5.15 +/- 0.87 7.876% * 0.2222% (0.19 0.02 0.02) = 0.020% HG3 LYS+ 44 - HB ILE 68 7.82 +/- 0.49 0.292% * 0.7136% (0.62 0.02 1.56) = 0.002% HG3 LYS+ 66 - HB ILE 68 9.79 +/- 1.39 0.107% * 0.7136% (0.62 0.02 0.02) = 0.001% HG12 ILE 100 - HB ILE 68 11.35 +/- 1.46 0.044% * 0.4338% (0.38 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 68 9.92 +/- 0.87 0.072% * 0.1777% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1711 (0.70, 1.62, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1712 (0.49, 2.10, 41.75 ppm): 2 chemical-shift based assignments, quality = 0.307, support = 1.31, residual support = 24.2: O QD2 LEU 43 - HB3 LEU 43 2.46 +/- 0.13 61.785% * 45.2565% (0.54 2.29 42.33) = 57.202% kept O QD2 LEU 43 - HB2 LEU 43 2.76 +/- 0.50 38.215% * 54.7435% (0.42 3.55 42.33) = 42.798% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1713 (0.47, 1.17, 41.84 ppm): 3 chemical-shift based assignments, quality = 0.579, support = 5.33, residual support = 34.8: QD2 LEU 43 - HB ILE 68 3.27 +/- 1.22 28.978% * 99.7959% (0.58 5.34 34.85) = 99.737% kept O QG2 ILE 68 - HB ILE 68 2.12 +/- 0.01 70.960% * 0.1076% (0.17 0.02 35.44) = 0.263% T QD2 LEU 74 - HB ILE 68 7.31 +/- 0.78 0.062% * 0.0965% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1714 (-0.08, 1.17, 41.84 ppm): 2 chemical-shift based assignments, quality = 0.184, support = 5.63, residual support = 34.8: T QD1 LEU 43 - HB ILE 68 2.58 +/- 0.77 99.075% * 99.6460% (0.18 5.63 34.85) = 99.997% kept T QD1 LEU 74 - HB ILE 68 7.37 +/- 0.91 0.925% * 0.3540% (0.18 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1715 (9.32, 1.92, 41.46 ppm): 2 chemical-shift based assignments, quality = 0.251, support = 5.78, residual support = 61.1: O HN ILE 29 - HB ILE 29 3.16 +/- 0.41 96.031% * 99.8670% (0.25 5.78 61.10) = 99.994% kept HN ILE 29 - HB2 LEU 23 6.18 +/- 1.16 3.969% * 0.1330% (0.10 0.02 6.46) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1717 (2.54, 2.54, 41.71 ppm): 1 diagonal assignment: HB2 ASP- 115 - HB2 ASP- 115 (0.65) kept Peak 1722 (1.92, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1723 (1.73, 1.93, 41.56 ppm): 6 chemical-shift based assignments, quality = 0.376, support = 0.0157, residual support = 0.0157: HB ILE 48 - HB2 LEU 23 5.37 +/- 0.27 72.384% * 27.0334% (0.48 0.02 0.02) = 78.403% kept HB ILE 48 - HB ILE 29 7.16 +/- 0.91 17.489% * 19.1102% (0.34 0.02 2.18) = 13.391% HB3 GLU- 50 - HB ILE 29 10.73 +/- 3.26 8.564% * 19.1102% (0.34 0.02 0.02) = 6.558% HB3 GLU- 50 - HB2 LEU 23 10.73 +/- 1.36 1.516% * 27.0334% (0.48 0.02 0.02) = 1.642% HB VAL 94 - HB ILE 29 19.44 +/- 1.17 0.035% * 3.1942% (0.06 0.02 0.02) = 0.004% HB VAL 94 - HB2 LEU 23 23.10 +/- 1.09 0.011% * 4.5185% (0.08 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 4 structures by 0.06 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1724 (1.71, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1725 (7.54, 2.64, 41.23 ppm): 3 chemical-shift based assignments, quality = 0.164, support = 4.0, residual support = 36.0: O HN ASP- 82 - HB3 ASP- 82 2.38 +/- 0.30 99.928% * 99.4578% (0.16 4.00 36.00) = 100.000% kept HD22 ASN 119 - HB3 ASP- 82 19.20 +/- 6.88 0.066% * 0.2711% (0.09 0.02 0.02) = 0.000% HN VAL 65 - HB3 ASP- 82 16.34 +/- 4.20 0.005% * 0.2711% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1726 (7.55, 2.17, 41.26 ppm): 3 chemical-shift based assignments, quality = 0.091, support = 3.74, residual support = 36.0: O HN ASP- 82 - HB2 ASP- 82 2.98 +/- 0.51 99.672% * 97.7190% (0.09 3.74 36.00) = 99.996% kept HD22 ASN 119 - HB2 ASP- 82 19.00 +/- 6.71 0.315% * 1.1405% (0.20 0.02 0.02) = 0.004% HN VAL 65 - HB2 ASP- 82 16.36 +/- 4.30 0.013% * 1.1405% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1727 (4.22, 2.65, 41.19 ppm): 12 chemical-shift based assignments, quality = 0.0531, support = 3.31, residual support = 36.0: O T HA ASP- 82 - HB3 ASP- 82 2.93 +/- 0.17 99.941% * 87.7128% (0.05 3.31 36.00) = 99.999% kept HA GLU- 18 - HB3 ASP- 82 13.42 +/- 2.55 0.032% * 1.5840% (0.16 0.02 0.02) = 0.001% HA LYS+ 110 - HB3 ASP- 82 17.81 +/- 3.11 0.005% * 1.6560% (0.17 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 ASP- 82 14.40 +/- 1.73 0.010% * 0.2648% (0.03 0.02 0.02) = 0.000% T HA GLU- 109 - HB3 ASP- 82 20.14 +/- 3.26 0.002% * 0.9715% (0.10 0.02 0.02) = 0.000% HA ALA 42 - HB3 ASP- 82 21.04 +/- 2.40 0.001% * 1.6820% (0.17 0.02 0.02) = 0.000% T HA LYS+ 44 - HB3 ASP- 82 17.38 +/- 3.18 0.005% * 0.3043% (0.03 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 ASP- 82 21.25 +/- 3.88 0.002% * 0.5853% (0.06 0.02 0.02) = 0.000% HB3 SER 49 - HB3 ASP- 82 25.31 +/- 3.39 0.000% * 1.6232% (0.16 0.02 0.02) = 0.000% HA SER 49 - HB3 ASP- 82 25.12 +/- 3.39 0.000% * 1.5389% (0.15 0.02 0.02) = 0.000% HA GLU- 54 - HB3 ASP- 82 29.42 +/- 5.07 0.000% * 1.4333% (0.14 0.02 0.02) = 0.000% HA PRO 59 - HB3 ASP- 82 25.10 +/- 3.69 0.000% * 0.6440% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1728 (4.21, 2.17, 41.22 ppm): 11 chemical-shift based assignments, quality = 0.211, support = 3.29, residual support = 36.0: O HA ASP- 82 - HB2 ASP- 82 2.72 +/- 0.21 99.930% * 96.3194% (0.21 3.29 36.00) = 100.000% kept HA GLU- 18 - HB2 ASP- 82 13.04 +/- 2.84 0.050% * 0.2535% (0.09 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 ASP- 82 17.11 +/- 3.46 0.005% * 0.5161% (0.19 0.02 0.02) = 0.000% HA GLU- 64 - HB2 ASP- 82 18.16 +/- 4.99 0.005% * 0.4096% (0.15 0.02 0.02) = 0.000% HA GLU- 109 - HB2 ASP- 82 19.45 +/- 3.54 0.001% * 0.6739% (0.24 0.02 0.02) = 0.000% HA MET 126 - HB2 ASP- 82 22.86 +/- 7.22 0.003% * 0.2304% (0.08 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 ASP- 82 17.26 +/- 3.47 0.005% * 0.1478% (0.05 0.02 0.02) = 0.000% HA ALA 42 - HB2 ASP- 82 20.98 +/- 2.88 0.001% * 0.4904% (0.18 0.02 0.02) = 0.000% HB3 SER 49 - HB2 ASP- 82 25.26 +/- 3.52 0.000% * 0.5408% (0.19 0.02 0.02) = 0.000% HA SER 49 - HB2 ASP- 82 25.07 +/- 3.50 0.000% * 0.2304% (0.08 0.02 0.02) = 0.000% HA GLU- 54 - HB2 ASP- 82 29.44 +/- 4.78 0.000% * 0.1878% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1730 (2.97, 1.92, 41.19 ppm): 6 chemical-shift based assignments, quality = 0.88, support = 3.86, residual support = 40.9: HB2 PHE 21 - HB ILE 29 2.81 +/- 0.71 99.857% * 98.2700% (0.88 3.86 40.90) = 100.000% kept HA1 GLY 58 - HB ILE 29 10.15 +/- 0.84 0.131% * 0.2759% (0.48 0.02 0.02) = 0.000% HE3 LYS+ 55 - HB ILE 29 17.27 +/- 2.08 0.007% * 0.2685% (0.46 0.02 0.02) = 0.000% HE3 LYS+ 113 - HB ILE 29 17.80 +/- 1.48 0.004% * 0.4263% (0.74 0.02 0.02) = 0.000% HB3 ASN 76 - HB ILE 29 21.55 +/- 2.72 0.001% * 0.3506% (0.61 0.02 0.02) = 0.000% HE2 LYS+ 117 - HB ILE 29 29.88 +/- 2.96 0.000% * 0.4087% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1732 (2.65, 2.17, 41.24 ppm): 3 chemical-shift based assignments, quality = 0.23, support = 3.61, residual support = 36.0: O HB3 ASP- 82 - HB2 ASP- 82 1.75 +/- 0.00 99.962% * 99.0073% (0.23 3.61 36.00) = 100.000% kept HE2 LYS+ 120 - HB2 ASP- 82 17.88 +/- 5.84 0.038% * 0.3073% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ASP- 82 22.10 +/- 4.22 0.000% * 0.6854% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1733 (2.17, 2.65, 41.23 ppm): 10 chemical-shift based assignments, quality = 0.249, support = 3.61, residual support = 36.0: O T HB2 ASP- 82 - HB3 ASP- 82 1.75 +/- 0.00 99.533% * 97.4189% (0.25 3.61 36.00) = 99.999% kept HB3 LYS+ 78 - HB3 ASP- 82 5.30 +/- 1.00 0.322% * 0.1587% (0.07 0.02 3.11) = 0.001% HG2 PRO 104 - HB3 ASP- 82 9.66 +/- 3.75 0.082% * 0.4952% (0.23 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 ASP- 82 9.30 +/- 2.25 0.035% * 0.2329% (0.11 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 ASP- 82 11.09 +/- 3.37 0.017% * 0.4572% (0.21 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 ASP- 82 11.32 +/- 2.59 0.004% * 0.5510% (0.25 0.02 0.02) = 0.000% HB VAL 99 - HB3 ASP- 82 11.10 +/- 2.80 0.005% * 0.2779% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB3 ASP- 82 15.30 +/- 2.66 0.001% * 0.0881% (0.04 0.02 0.02) = 0.000% HG2 MET 126 - HB3 ASP- 82 24.32 +/- 7.50 0.000% * 0.1587% (0.07 0.02 0.02) = 0.000% T HA1 GLY 58 - HB3 ASP- 82 22.15 +/- 4.19 0.000% * 0.1613% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1734 (2.17, 2.17, 41.26 ppm): 1 diagonal assignment: HB2 ASP- 82 - HB2 ASP- 82 (0.27) kept Peak 1735 (1.92, 1.92, 41.31 ppm): 1 diagonal assignment: HB ILE 29 - HB ILE 29 (0.96) kept Peak 1736 (0.95, 1.92, 41.22 ppm): 9 chemical-shift based assignments, quality = 0.886, support = 3.13, residual support = 61.0: O QG2 ILE 29 - HB ILE 29 2.11 +/- 0.02 75.831% * 95.8268% (0.89 3.14 61.10) = 99.814% kept O HG12 ILE 29 - HB ILE 29 2.59 +/- 0.23 24.017% * 0.5600% (0.81 0.02 61.10) = 0.185% QG2 VAL 62 - HB ILE 29 7.07 +/- 1.00 0.083% * 0.5790% (0.84 0.02 0.02) = 0.001% HG12 ILE 68 - HB ILE 29 7.71 +/- 1.14 0.047% * 0.6107% (0.89 0.02 0.02) = 0.000% QG2 VAL 99 - HB ILE 29 9.76 +/- 1.80 0.020% * 0.6231% (0.91 0.02 0.02) = 0.000% QD1 LEU 17 - HB ILE 29 13.70 +/- 0.97 0.001% * 0.3397% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB ILE 29 15.34 +/- 1.64 0.001% * 0.6399% (0.93 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 29 15.06 +/- 1.46 0.001% * 0.4552% (0.66 0.02 0.02) = 0.000% QG1 VAL 105 - HB ILE 29 17.90 +/- 2.97 0.000% * 0.3655% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1738 (2.97, 2.66, 40.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1739 (1.85, 1.67, 40.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1740 (1.66, 2.65, 41.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1742 (9.26, 1.67, 40.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1746 (1.67, 1.67, 40.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1747 (1.40, 1.67, 40.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1748 (1.22, 1.66, 40.74 ppm): 1 chemical-shift based assignment, quality = 0.127, support = 5.74, residual support = 23.1: T HG LEU 74 - HB ILE 100 4.19 +/- 1.24 100.000% *100.0000% (0.13 5.74 23.14) = 100.000% kept Distance limit 5.50 A violated in 3 structures by 0.06 A, kept. Peak 1749 (0.86, 1.67, 40.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1750 (4.60, 3.10, 40.11 ppm): 2 chemical-shift based assignments, quality = 0.538, support = 2.31, residual support = 24.3: O HA ASP- 25 - HB3 ASP- 25 2.70 +/- 0.22 100.000% * 99.8111% (0.54 2.31 24.35) = 100.000% kept HA LYS+ 72 - HB3 ASP- 25 22.90 +/- 1.64 0.000% * 0.1889% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1751 (4.60, 2.62, 40.12 ppm): 1 chemical-shift based assignment, quality = 0.625, support = 2.31, residual support = 24.3: O HA ASP- 25 - HB2 ASP- 25 2.94 +/- 0.12 100.000% *100.0000% (0.62 2.31 24.35) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1753 (2.63, 3.10, 40.14 ppm): 5 chemical-shift based assignments, quality = 0.42, support = 2.0, residual support = 24.3: O T HB2 ASP- 25 - HB3 ASP- 25 1.75 +/- 0.00 99.970% * 96.0446% (0.42 2.00 24.35) = 100.000% kept HA1 GLY 58 - HB3 ASP- 25 7.39 +/- 1.21 0.030% * 1.3962% (0.61 0.02 0.02) = 0.000% HE2 LYS+ 20 - HB3 ASP- 25 16.82 +/- 1.42 0.000% * 1.0153% (0.44 0.02 0.02) = 0.000% HB3 ASP- 82 - HB3 ASP- 25 24.15 +/- 5.00 0.000% * 1.1679% (0.51 0.02 0.02) = 0.000% HB3 ASP- 36 - HB3 ASP- 25 27.63 +/- 1.58 0.000% * 0.3760% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1754 (3.11, 3.11, 39.97 ppm): 1 diagonal assignment: HB3 ASP- 25 - HB3 ASP- 25 (0.11) kept Peak 1755 (3.11, 2.62, 40.08 ppm): 7 chemical-shift based assignments, quality = 0.31, support = 2.0, residual support = 24.3: O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 99.961% * 92.8754% (0.31 2.00 24.35) = 100.000% kept T HA1 GLY 58 - HB2 ASP- 25 7.02 +/- 0.96 0.038% * 0.7984% (0.27 0.02 0.02) = 0.000% HA VAL 47 - HB2 ASP- 25 11.97 +/- 1.00 0.001% * 1.3253% (0.44 0.02 0.02) = 0.000% HE3 LYS+ 81 - HB2 ASP- 25 27.39 +/- 8.14 0.000% * 1.5415% (0.51 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 19.97 +/- 2.42 0.000% * 1.2207% (0.41 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 ASP- 25 35.91 +/- 7.42 0.000% * 1.1194% (0.37 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 ASP- 25 37.94 +/- 3.27 0.000% * 1.1194% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1756 (2.99, 2.98, 39.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1757 (2.76, 2.98, 39.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1758 (0.95, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1759 (0.95, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1760 (2.99, 2.76, 39.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1762 (3.15, 3.15, 39.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1763 (3.15, 2.89, 39.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1764 (2.91, 3.15, 39.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1765 (8.23, 4.37, 39.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1766 (8.24, 1.74, 38.80 ppm): 8 chemical-shift based assignments, quality = 0.495, support = 5.95, residual support = 53.5: HN SER 49 - HB ILE 48 4.02 +/- 0.15 64.367% * 97.7789% (0.50 5.97 53.64) = 99.775% kept HN GLY 58 - HB ILE 48 4.65 +/- 1.07 35.511% * 0.3986% (0.60 0.02 0.97) = 0.224% HN LEU 67 - HB ILE 48 11.67 +/- 1.00 0.117% * 0.4405% (0.67 0.02 0.02) = 0.001% HN LYS+ 81 - HB ILE 48 24.07 +/- 4.11 0.002% * 0.4405% (0.67 0.02 0.02) = 0.000% HN THR 106 - HB ILE 48 28.25 +/- 4.10 0.001% * 0.3986% (0.60 0.02 0.02) = 0.000% HN ASP- 115 - HB ILE 48 27.07 +/- 1.74 0.001% * 0.3647% (0.55 0.02 0.02) = 0.000% HN VAL 105 - HB ILE 48 26.05 +/- 2.81 0.001% * 0.0836% (0.13 0.02 0.02) = 0.000% HN VAL 94 - HB ILE 48 27.10 +/- 1.30 0.001% * 0.0944% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1767 (8.20, 2.80, 38.93 ppm): 18 chemical-shift based assignments, quality = 0.0721, support = 1.69, residual support = 7.9: O HN ASN 119 - HB2 ASN 119 3.34 +/- 0.35 47.808% * 54.5694% (0.12 2.85 13.31) = 59.314% kept O HN ASN 119 - HB3 ASN 119 3.35 +/- 0.37 46.845% * 38.1563% (0.09 2.73 13.31) = 40.638% HN LYS+ 117 - HB2 ASN 119 6.40 +/- 1.30 2.271% * 0.4574% (0.15 0.02 0.02) = 0.024% HN LYS+ 117 - HB3 ASN 89 8.62 +/- 1.39 0.334% * 0.9922% (0.31 0.02 0.02) = 0.008% HN LYS+ 117 - HB3 ASN 119 7.00 +/- 1.22 0.947% * 0.3338% (0.11 0.02 0.02) = 0.007% HN ASN 119 - HB3 ASN 89 12.05 +/- 1.95 0.195% * 0.8306% (0.26 0.02 0.02) = 0.004% HN VAL 94 - HB3 ASN 119 8.86 +/- 2.63 0.786% * 0.1500% (0.05 0.02 0.02) = 0.003% HN VAL 94 - HB2 ASN 119 9.18 +/- 2.45 0.508% * 0.2055% (0.07 0.02 0.02) = 0.002% HN VAL 105 - HB3 ASN 119 11.89 +/- 2.96 0.208% * 0.1628% (0.05 0.02 0.02) = 0.001% HN VAL 105 - HB2 ASN 119 12.78 +/- 2.71 0.063% * 0.2231% (0.07 0.02 0.02) = 0.000% HN VAL 94 - HB3 ASN 89 11.84 +/- 1.39 0.028% * 0.4458% (0.14 0.02 0.02) = 0.000% HN VAL 105 - HB3 ASN 89 17.91 +/- 2.57 0.003% * 0.4841% (0.15 0.02 0.02) = 0.000% HN ALA 33 - HB3 ASN 89 22.84 +/- 4.50 0.001% * 0.9407% (0.30 0.02 0.02) = 0.000% HN ALA 33 - HB2 ASN 119 21.51 +/- 2.85 0.001% * 0.4336% (0.14 0.02 0.02) = 0.000% HN ALA 33 - HB3 ASN 119 21.28 +/- 2.73 0.001% * 0.3165% (0.10 0.02 0.02) = 0.000% HN GLU- 45 - HB3 ASN 89 32.35 +/- 3.53 0.000% * 0.7221% (0.23 0.02 0.02) = 0.000% HN GLU- 45 - HB2 ASN 119 31.38 +/- 2.74 0.000% * 0.3329% (0.11 0.02 0.02) = 0.000% HN GLU- 45 - HB3 ASN 119 31.07 +/- 2.75 0.000% * 0.2429% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1768 (7.64, 2.80, 38.93 ppm): 12 chemical-shift based assignments, quality = 0.292, support = 1.0, residual support = 7.27: O HD21 ASN 89 - HB3 ASN 89 2.81 +/- 0.61 99.832% * 95.2808% (0.29 1.00 7.27) = 99.999% kept HD21 ASN 89 - HB2 ASN 119 12.49 +/- 2.57 0.082% * 0.8910% (0.14 0.02 0.02) = 0.001% HD21 ASN 89 - HB3 ASN 119 13.15 +/- 2.53 0.054% * 0.8022% (0.12 0.02 0.02) = 0.000% HN TYR 83 - HB3 ASN 89 16.42 +/- 3.08 0.013% * 0.3780% (0.06 0.02 0.02) = 0.000% HN TYR 83 - HB2 ASN 119 16.96 +/- 4.41 0.009% * 0.1767% (0.03 0.02 0.02) = 0.000% HN TYR 83 - HB3 ASN 119 16.83 +/- 4.52 0.010% * 0.1591% (0.02 0.02 0.02) = 0.000% HD21 ASN 57 - HB3 ASN 89 37.41 +/- 4.70 0.000% * 0.9296% (0.14 0.02 0.02) = 0.000% HN ASP- 25 - HB3 ASN 89 33.96 +/- 4.44 0.000% * 0.2947% (0.05 0.02 0.02) = 0.000% HD21 ASN 57 - HB2 ASN 119 36.74 +/- 3.12 0.000% * 0.4347% (0.07 0.02 0.02) = 0.000% HD21 ASN 57 - HB3 ASN 119 36.47 +/- 3.21 0.000% * 0.3913% (0.06 0.02 0.02) = 0.000% HN ASP- 25 - HB2 ASN 119 33.74 +/- 2.94 0.000% * 0.1378% (0.02 0.02 0.02) = 0.000% HN ASP- 25 - HB3 ASN 119 33.56 +/- 3.13 0.000% * 0.1241% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1769 (7.07, 2.33, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.304, support = 3.74, residual support = 71.3: O T QD TYR 83 - HB2 TYR 83 2.58 +/- 0.14 99.961% * 99.8640% (0.30 3.74 71.29) = 100.000% kept QE PHE 21 - HB2 TYR 83 11.10 +/- 2.01 0.039% * 0.1360% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1770 (6.89, 2.79, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.131, support = 1.11, residual support = 9.04: O HD21 ASN 119 - HB2 ASN 119 2.67 +/- 0.46 51.804% * 64.1053% (0.19 1.63 13.31) = 67.876% kept O HD21 ASN 119 - HB3 ASN 119 2.74 +/- 0.51 48.191% * 32.6149% (0.07 2.13 13.31) = 32.124% HD21 ASN 119 - HB3 ASN 89 13.54 +/- 2.66 0.005% * 0.9365% (0.23 0.02 0.02) = 0.000% QD PHE 21 - HB3 ASN 89 23.45 +/- 2.93 0.000% * 1.0820% (0.26 0.02 0.02) = 0.000% QD PHE 21 - HB2 ASN 119 22.77 +/- 2.24 0.000% * 0.9083% (0.22 0.02 0.02) = 0.000% QD PHE 21 - HB3 ASN 119 22.55 +/- 2.30 0.000% * 0.3530% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1771 (4.72, 2.80, 38.92 ppm): 12 chemical-shift based assignments, quality = 0.0333, support = 1.59, residual support = 7.2: HA MET 118 - HB2 ASN 119 4.54 +/- 0.47 60.549% * 68.1730% (0.03 1.60 7.23) = 99.489% kept HA MET 118 - HB3 ASN 119 5.07 +/- 0.55 35.625% * 0.4085% (0.02 0.02 7.23) = 0.351% HA MET 118 - HB3 ASN 89 11.21 +/- 2.36 3.790% * 1.6991% (0.07 0.02 0.02) = 0.155% HA2 GLY 30 - HB3 ASN 89 24.56 +/- 4.15 0.015% * 7.1715% (0.28 0.02 0.02) = 0.003% HA PRO 31 - HB3 ASN 89 26.21 +/- 4.22 0.006% * 8.5667% (0.34 0.02 0.02) = 0.001% HA2 GLY 30 - HB2 ASN 119 24.05 +/- 2.66 0.003% * 3.5954% (0.14 0.02 0.02) = 0.000% HA PRO 31 - HB2 ASN 119 25.41 +/- 2.59 0.002% * 4.2949% (0.17 0.02 0.02) = 0.000% HA2 GLY 30 - HB3 ASN 119 24.00 +/- 2.54 0.003% * 1.7240% (0.07 0.02 0.02) = 0.000% HA PRO 31 - HB3 ASN 119 25.26 +/- 2.47 0.002% * 2.0594% (0.08 0.02 0.02) = 0.000% HA VAL 40 - HB3 ASN 89 28.66 +/- 4.50 0.002% * 1.3247% (0.05 0.02 0.02) = 0.000% HA VAL 40 - HB2 ASN 119 27.35 +/- 3.09 0.001% * 0.6642% (0.03 0.02 0.02) = 0.000% HA VAL 40 - HB3 ASN 119 26.96 +/- 3.02 0.002% * 0.3185% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Peak 1772 (3.35, 3.35, 39.08 ppm): 1 diagonal assignment: HB3 TYR 83 - HB3 TYR 83 (0.24) kept Peak 1773 (3.35, 2.33, 39.07 ppm): 1 chemical-shift based assignment, quality = 0.334, support = 3.0, residual support = 71.3: O T HB3 TYR 83 - HB2 TYR 83 1.75 +/- 0.00 100.000% *100.0000% (0.33 3.00 71.29) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1779 (2.81, 2.75, 39.03 ppm): 1 diagonal assignment: HB2 ASN 119 - HB2 ASN 119 (0.04) kept Peak 1781 (2.79, 2.82, 39.01 ppm): 2 diagonal assignments: HB2 ASN 119 - HB2 ASN 119 (0.09) kept HB3 ASN 89 - HB3 ASN 89 (0.09) Peak 1786 (2.33, 3.35, 39.10 ppm): 6 chemical-shift based assignments, quality = 0.36, support = 3.0, residual support = 71.3: O T HB2 TYR 83 - HB3 TYR 83 1.75 +/- 0.00 99.998% * 98.4984% (0.36 3.00 71.29) = 100.000% kept HB3 PRO 86 - HB3 TYR 83 11.70 +/- 0.71 0.001% * 0.3261% (0.18 0.02 0.02) = 0.000% HB2 CYS 121 - HB3 TYR 83 15.80 +/- 2.90 0.001% * 0.2514% (0.14 0.02 0.02) = 0.000% HG3 GLU- 64 - HB3 TYR 83 17.09 +/- 2.28 0.000% * 0.1326% (0.07 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 TYR 83 20.76 +/- 2.09 0.000% * 0.3852% (0.21 0.02 0.02) = 0.000% HG3 GLU- 50 - HB3 TYR 83 24.80 +/- 2.45 0.000% * 0.4063% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1787 (2.33, 2.33, 39.10 ppm): 1 diagonal assignment: HB2 TYR 83 - HB2 TYR 83 (0.47) kept Peak 1788 (1.91, 1.90, 38.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1790 (0.39, 1.74, 38.81 ppm): 3 chemical-shift based assignments, quality = 0.697, support = 3.99, residual support = 135.3: O T QD1 ILE 48 - HB ILE 48 2.38 +/- 0.17 47.208% * 99.3305% (0.70 4.00 135.80) = 99.669% kept O HG12 ILE 48 - HB ILE 48 2.84 +/- 0.26 19.937% * 0.4967% (0.70 0.02 135.80) = 0.210% O HG13 ILE 48 - HB ILE 48 2.61 +/- 0.29 32.855% * 0.1728% (0.24 0.02 135.80) = 0.121% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1791 (7.31, 1.74, 38.80 ppm): 7 chemical-shift based assignments, quality = 0.533, support = 5.85, residual support = 135.7: O HN ILE 48 - HB ILE 48 3.19 +/- 0.55 58.488% * 98.4361% (0.53 5.86 135.80) = 99.895% kept HZ2 TRP 51 - HB ILE 48 3.89 +/- 1.13 40.008% * 0.1360% (0.22 0.02 2.89) = 0.094% HN VAL 47 - HB ILE 48 5.78 +/- 0.62 1.479% * 0.3918% (0.62 0.02 20.13) = 0.010% QD PHE 34 - HB ILE 48 14.92 +/- 1.10 0.006% * 0.3553% (0.56 0.02 0.02) = 0.000% QE PHE 34 - HB ILE 48 13.46 +/- 1.32 0.011% * 0.1360% (0.22 0.02 0.02) = 0.000% HZ PHE 34 - HB ILE 48 14.87 +/- 1.74 0.007% * 0.1360% (0.22 0.02 0.02) = 0.000% HN ARG+ 84 - HB ILE 48 22.18 +/- 2.25 0.001% * 0.4087% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1792 (2.99, 2.98, 38.76 ppm): 1 diagonal assignment: HB3 ASN 76 - HB3 ASN 76 (0.87) kept Peak 1795 (1.80, 1.80, 38.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1798 (1.47, 1.80, 38.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1799 (0.82, 1.80, 38.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1800 (0.73, 1.74, 38.76 ppm): 8 chemical-shift based assignments, quality = 0.436, support = 6.61, residual support = 135.8: O QG2 ILE 48 - HB ILE 48 2.11 +/- 0.01 99.822% * 98.3347% (0.44 6.61 135.80) = 100.000% kept HG2 PRO 59 - HB ILE 48 8.56 +/- 1.46 0.155% * 0.1204% (0.18 0.02 0.02) = 0.000% QD1 ILE 68 - HB ILE 48 10.13 +/- 1.01 0.011% * 0.4096% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 66 - HB ILE 48 11.27 +/- 1.47 0.006% * 0.2801% (0.41 0.02 0.02) = 0.000% QG2 VAL 40 - HB ILE 48 12.54 +/- 0.95 0.003% * 0.4321% (0.63 0.02 0.02) = 0.000% HG LEU 67 - HB ILE 48 13.05 +/- 1.47 0.002% * 0.1080% (0.16 0.02 0.02) = 0.000% QG2 ILE 101 - HB ILE 48 16.98 +/- 2.26 0.001% * 0.2452% (0.36 0.02 0.02) = 0.000% HG LEU 74 - HB ILE 48 17.99 +/- 1.75 0.000% * 0.0699% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1801 (7.42, 2.06, 37.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1802 (4.27, 2.28, 37.56 ppm): 14 chemical-shift based assignments, quality = 0.287, support = 1.93, residual support = 22.0: HA VAL 65 - HG3 GLU- 64 4.47 +/- 0.41 87.319% * 91.9170% (0.29 1.93 22.02) = 99.868% kept HD3 PRO 59 - HG3 GLU- 64 8.26 +/- 2.36 10.316% * 0.9510% (0.29 0.02 0.02) = 0.122% HA GLU- 56 - HG3 GLU- 64 10.99 +/- 1.56 0.611% * 0.5396% (0.16 0.02 0.02) = 0.004% HA PRO 59 - HG3 GLU- 64 9.21 +/- 1.46 1.554% * 0.1886% (0.06 0.02 0.02) = 0.004% HA GLU- 75 - HG3 GLU- 64 16.02 +/- 2.62 0.111% * 0.7632% (0.23 0.02 0.02) = 0.001% HA PRO 52 - HG3 GLU- 64 16.55 +/- 1.54 0.049% * 0.9510% (0.29 0.02 0.02) = 0.001% HA ARG+ 84 - HG3 GLU- 64 20.64 +/- 2.47 0.013% * 0.9447% (0.29 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 64 23.26 +/- 2.18 0.006% * 0.9510% (0.29 0.02 0.02) = 0.000% HA THR 106 - HG3 GLU- 64 26.20 +/- 3.96 0.005% * 0.6166% (0.19 0.02 0.02) = 0.000% HA PRO 104 - HG3 GLU- 64 22.66 +/- 3.55 0.011% * 0.1290% (0.04 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 GLU- 64 25.77 +/- 2.18 0.003% * 0.4273% (0.13 0.02 0.02) = 0.000% HA ALA 91 - HG3 GLU- 64 32.80 +/- 1.94 0.001% * 0.9447% (0.29 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 64 30.06 +/- 4.31 0.002% * 0.2122% (0.06 0.02 0.02) = 0.000% HA LEU 90 - HG3 GLU- 64 32.69 +/- 2.55 0.001% * 0.4639% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1803 (4.27, 2.06, 37.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1804 (2.29, 2.05, 37.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1805 (2.05, 2.28, 37.45 ppm): 13 chemical-shift based assignments, quality = 0.151, support = 0.234, residual support = 7.31: HB VAL 62 - HG3 GLU- 64 4.69 +/- 0.25 90.504% * 65.5564% (0.15 0.23 7.35) = 99.584% kept HB2 GLU- 45 - HG3 GLU- 64 9.76 +/- 1.70 2.076% * 5.8491% (0.16 0.02 0.02) = 0.204% HB2 LYS+ 44 - HG3 GLU- 64 7.90 +/- 1.22 5.878% * 1.4715% (0.04 0.02 0.02) = 0.145% HB3 GLU- 45 - HG3 GLU- 64 10.51 +/- 1.53 1.226% * 2.6458% (0.07 0.02 0.02) = 0.054% HB3 GLU- 75 - HG3 GLU- 64 16.74 +/- 2.32 0.080% * 4.1651% (0.11 0.02 0.02) = 0.006% HB3 PRO 31 - HG3 GLU- 64 13.93 +/- 1.26 0.151% * 1.4715% (0.04 0.02 0.02) = 0.004% HG3 ARG+ 53 - HG3 GLU- 64 16.94 +/- 2.33 0.055% * 2.4261% (0.07 0.02 0.02) = 0.002% HB3 LYS+ 110 - HG3 GLU- 64 25.93 +/- 3.88 0.006% * 4.5100% (0.12 0.02 0.02) = 0.000% HG3 PRO 86 - HG3 GLU- 64 26.64 +/- 2.27 0.003% * 5.5824% (0.15 0.02 0.02) = 0.000% HB3 GLU- 107 - HG3 GLU- 64 28.97 +/- 4.19 0.003% * 3.5793% (0.10 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 GLU- 64 24.03 +/- 3.09 0.008% * 1.0335% (0.03 0.02 0.02) = 0.000% HB3 PRO 112 - HG3 GLU- 64 24.06 +/- 3.27 0.008% * 0.7987% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 120 - HG3 GLU- 64 31.26 +/- 3.05 0.002% * 0.9105% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1806 (2.05, 2.06, 37.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1807 (0.36, 4.33, 37.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1808 (7.64, 2.89, 37.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1809 (4.40, 2.90, 37.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1810 (2.90, 2.90, 37.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1812 (8.50, 2.22, 37.05 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 5.3, residual support = 39.1: HN GLU- 18 - HG3 GLU- 18 4.16 +/- 0.68 99.698% * 99.2725% (0.34 5.30 39.12) = 100.000% kept HN GLY 92 - HG3 GLU- 18 15.47 +/- 1.10 0.065% * 0.1041% (0.09 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 75 14.91 +/- 1.95 0.098% * 0.0670% (0.06 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 109 17.29 +/- 2.20 0.037% * 0.1028% (0.09 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 107 19.31 +/- 1.91 0.016% * 0.1527% (0.14 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 109 17.09 +/- 2.17 0.038% * 0.0286% (0.03 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 107 18.33 +/- 2.49 0.022% * 0.0425% (0.04 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 75 19.53 +/- 3.12 0.019% * 0.0186% (0.02 0.02 0.02) = 0.000% HN GLU- 18 - HG2 GLU- 56 24.61 +/- 1.97 0.004% * 0.0842% (0.08 0.02 0.02) = 0.000% HN GLU- 18 - HG3 GLU- 54 27.12 +/- 1.81 0.002% * 0.0810% (0.07 0.02 0.02) = 0.000% HN GLY 92 - HG2 GLU- 56 36.23 +/- 2.10 0.000% * 0.0234% (0.02 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 54 38.74 +/- 2.32 0.000% * 0.0225% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1814 (8.22, 2.46, 36.88 ppm): 18 chemical-shift based assignments, quality = 0.242, support = 2.31, residual support = 16.4: HN GLU- 45 - HG3 GLU- 45 3.72 +/- 0.62 32.135% * 58.1398% (0.46 4.38 31.05) = 52.797% kept HN GLU- 45 - HG2 GLU- 45 3.59 +/- 0.84 42.837% * 38.8172% (0.26 5.20 31.05) = 46.989% HN SER 49 - HG3 GLU- 45 4.86 +/- 0.93 18.302% * 0.3351% (0.58 0.02 0.02) = 0.173% HN GLY 58 - HG3 GLU- 45 6.99 +/- 1.56 2.413% * 0.2806% (0.48 0.02 0.02) = 0.019% HN SER 49 - HG2 GLU- 45 5.80 +/- 0.68 2.766% * 0.1886% (0.33 0.02 0.02) = 0.015% HN GLY 58 - HG2 GLU- 45 7.50 +/- 1.56 1.417% * 0.1579% (0.27 0.02 0.02) = 0.006% HN LEU 67 - HG3 GLU- 45 10.78 +/- 1.16 0.053% * 0.2343% (0.40 0.02 0.39) = 0.000% HN LEU 67 - HG2 GLU- 45 10.36 +/- 1.45 0.074% * 0.1319% (0.23 0.02 0.39) = 0.000% HN LYS+ 81 - HG3 GLU- 45 24.64 +/- 2.85 0.001% * 0.2343% (0.40 0.02 0.02) = 0.000% HN VAL 105 - HG3 GLU- 45 26.48 +/- 2.25 0.000% * 0.3465% (0.60 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 GLU- 45 24.44 +/- 2.63 0.001% * 0.1319% (0.23 0.02 0.02) = 0.000% HN VAL 94 - HG3 GLU- 45 28.11 +/- 1.52 0.000% * 0.3567% (0.61 0.02 0.02) = 0.000% HN VAL 105 - HG2 GLU- 45 26.34 +/- 2.52 0.000% * 0.1950% (0.34 0.02 0.02) = 0.000% HN VAL 94 - HG2 GLU- 45 28.09 +/- 1.85 0.000% * 0.2007% (0.35 0.02 0.02) = 0.000% HN THR 106 - HG3 GLU- 45 28.86 +/- 3.08 0.000% * 0.0523% (0.09 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 GLU- 45 33.07 +/- 1.63 0.000% * 0.1074% (0.19 0.02 0.02) = 0.000% HN THR 106 - HG2 GLU- 45 28.76 +/- 3.28 0.000% * 0.0294% (0.05 0.02 0.02) = 0.000% HN LYS+ 117 - HG2 GLU- 45 33.13 +/- 1.81 0.000% * 0.0604% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1815 (8.23, 2.13, 36.88 ppm): 10 chemical-shift based assignments, quality = 0.404, support = 2.43, residual support = 8.34: HN GLY 58 - HG3 GLU- 56 3.40 +/- 1.37 86.277% * 95.4778% (0.40 2.43 8.35) = 99.876% kept HN SER 49 - HG3 GLU- 56 6.99 +/- 1.85 10.175% * 0.8590% (0.44 0.02 0.02) = 0.106% HN GLU- 45 - HG3 GLU- 56 9.00 +/- 1.89 3.495% * 0.4266% (0.22 0.02 0.02) = 0.018% HN LEU 67 - HG3 GLU- 56 14.20 +/- 1.22 0.049% * 0.7017% (0.36 0.02 0.02) = 0.000% HN LYS+ 81 - HG3 GLU- 56 27.45 +/- 4.75 0.002% * 0.7017% (0.36 0.02 0.02) = 0.000% HN VAL 105 - HG3 GLU- 56 29.89 +/- 2.84 0.000% * 0.6363% (0.33 0.02 0.02) = 0.000% HN VAL 94 - HG3 GLU- 56 31.45 +/- 1.41 0.000% * 0.6697% (0.34 0.02 0.02) = 0.000% HN THR 106 - HG3 GLU- 56 32.08 +/- 4.05 0.000% * 0.2185% (0.11 0.02 0.02) = 0.000% HN ASP- 115 - HG3 GLU- 56 31.80 +/- 1.89 0.000% * 0.1734% (0.09 0.02 0.02) = 0.000% HN LYS+ 117 - HG3 GLU- 56 36.29 +/- 1.88 0.000% * 0.1352% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.07 A, kept. Peak 1816 (5.43, 4.31, 36.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1817 (4.80, 2.21, 36.97 ppm): 30 chemical-shift based assignments, quality = 0.362, support = 2.43, residual support = 11.6: O HA GLU- 107 - HG3 GLU- 107 2.85 +/- 0.56 90.100% * 88.6780% (0.36 2.43 11.58) = 99.890% kept HA LYS+ 113 - HG3 GLU- 18 6.08 +/- 1.27 5.407% * 1.1055% (0.55 0.02 16.30) = 0.075% HA MET 97 - HG3 GLU- 18 5.96 +/- 1.11 3.977% * 0.6414% (0.32 0.02 0.47) = 0.032% HA GLU- 107 - HG3 GLU- 109 8.13 +/- 0.74 0.315% * 0.5831% (0.29 0.02 0.02) = 0.002% HA ASP- 115 - HG3 GLU- 18 11.07 +/- 1.44 0.066% * 0.4751% (0.24 0.02 0.02) = 0.000% HA PRO 116 - HG3 GLU- 18 14.00 +/- 1.38 0.011% * 0.7025% (0.35 0.02 0.02) = 0.000% HA LYS+ 113 - HG3 GLU- 109 12.94 +/- 1.17 0.014% * 0.4936% (0.24 0.02 0.02) = 0.000% HA MET 97 - HG3 GLU- 109 16.59 +/- 3.63 0.020% * 0.2864% (0.14 0.02 0.02) = 0.000% HA MET 97 - HG3 GLU- 75 12.22 +/- 1.69 0.037% * 0.1337% (0.07 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 18 17.75 +/- 2.26 0.003% * 1.3060% (0.65 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 75 15.05 +/- 2.68 0.012% * 0.2723% (0.14 0.02 0.02) = 0.000% HA LYS+ 113 - HG3 GLU- 107 16.49 +/- 1.78 0.004% * 0.6175% (0.31 0.02 0.02) = 0.000% HA MET 97 - HG3 GLU- 107 17.57 +/- 3.43 0.007% * 0.3583% (0.18 0.02 0.02) = 0.000% HA PRO 116 - HG3 GLU- 109 16.85 +/- 2.31 0.005% * 0.3137% (0.16 0.02 0.02) = 0.000% HA ASP- 115 - HG3 GLU- 109 15.32 +/- 2.61 0.006% * 0.2122% (0.11 0.02 0.02) = 0.000% HA PRO 116 - HG3 GLU- 107 19.19 +/- 3.28 0.003% * 0.3924% (0.19 0.02 0.02) = 0.000% HA LYS+ 113 - HG3 GLU- 75 16.38 +/- 2.33 0.004% * 0.2305% (0.11 0.02 0.02) = 0.000% HA ASP- 115 - HG3 GLU- 107 18.64 +/- 3.32 0.003% * 0.2654% (0.13 0.02 0.02) = 0.000% HA ASP- 115 - HG3 GLU- 75 19.53 +/- 2.89 0.003% * 0.0991% (0.05 0.02 0.02) = 0.000% HA PRO 116 - HG3 GLU- 75 20.34 +/- 2.38 0.001% * 0.1465% (0.07 0.02 0.02) = 0.000% HA MET 97 - HG2 GLU- 56 22.64 +/- 1.45 0.001% * 0.1251% (0.06 0.02 0.02) = 0.000% HA MET 97 - HG3 GLU- 54 26.66 +/- 2.07 0.000% * 0.2822% (0.14 0.02 0.02) = 0.000% HA LYS+ 113 - HG3 GLU- 54 30.56 +/- 1.98 0.000% * 0.4864% (0.24 0.02 0.02) = 0.000% HA LYS+ 113 - HG2 GLU- 56 28.48 +/- 1.99 0.000% * 0.2156% (0.11 0.02 0.02) = 0.000% HA GLU- 107 - HG3 GLU- 54 37.64 +/- 5.35 0.000% * 0.5747% (0.29 0.02 0.02) = 0.000% HA GLU- 107 - HG2 GLU- 56 34.32 +/- 4.99 0.000% * 0.2547% (0.13 0.02 0.02) = 0.000% HA ASP- 115 - HG3 GLU- 54 34.95 +/- 2.66 0.000% * 0.2091% (0.10 0.02 0.02) = 0.000% HA PRO 116 - HG3 GLU- 54 37.58 +/- 2.83 0.000% * 0.3091% (0.15 0.02 0.02) = 0.000% HA ASP- 115 - HG2 GLU- 56 33.09 +/- 2.49 0.000% * 0.0927% (0.05 0.02 0.02) = 0.000% HA PRO 116 - HG2 GLU- 56 35.45 +/- 2.50 0.000% * 0.1370% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1818 (4.81, 1.89, 37.06 ppm): 5 chemical-shift based assignments, quality = 0.293, support = 4.15, residual support = 16.3: HA LYS+ 113 - HG2 GLU- 18 4.64 +/- 1.16 80.233% * 98.0086% (0.29 4.16 16.30) = 99.857% kept HA MET 97 - HG2 GLU- 18 6.48 +/- 1.18 18.329% * 0.5956% (0.37 0.02 0.47) = 0.139% HA ASP- 115 - HG2 GLU- 18 9.67 +/- 1.53 1.120% * 0.1623% (0.10 0.02 0.02) = 0.002% HA GLU- 107 - HG2 GLU- 18 16.90 +/- 2.13 0.068% * 0.9711% (0.60 0.02 0.02) = 0.001% HA PRO 116 - HG2 GLU- 18 12.64 +/- 1.47 0.250% * 0.2623% (0.16 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 6 structures by 0.08 A, kept. Peak 1819 (3.87, 2.13, 36.90 ppm): 10 chemical-shift based assignments, quality = 0.156, support = 0.0159, residual support = 0.0159: HA ILE 48 - HG3 GLU- 56 7.25 +/- 0.90 85.647% * 6.4954% (0.20 0.02 0.02) = 79.515% kept HA LYS+ 44 - HG3 GLU- 56 10.19 +/- 1.22 14.197% * 10.0044% (0.30 0.02 0.02) = 20.301% HB2 SER 85 - HG3 GLU- 56 29.23 +/- 2.31 0.026% * 14.4269% (0.44 0.02 0.02) = 0.054% HD3 PRO 86 - HG3 GLU- 56 29.87 +/- 1.83 0.022% * 8.0239% (0.24 0.02 0.02) = 0.025% HA VAL 87 - HG3 GLU- 56 33.97 +/- 2.88 0.011% * 14.9491% (0.45 0.02 0.02) = 0.024% HD2 PRO 86 - HG3 GLU- 56 30.71 +/- 1.82 0.018% * 8.6345% (0.26 0.02 0.02) = 0.023% HB3 SER 77 - HG3 GLU- 56 26.84 +/- 2.99 0.054% * 2.4468% (0.07 0.02 0.02) = 0.019% HD2 PRO 116 - HG3 GLU- 56 33.08 +/- 1.83 0.012% * 9.8660% (0.30 0.02 0.02) = 0.016% HB3 SER 88 - HG3 GLU- 56 36.64 +/- 2.94 0.007% * 14.0785% (0.42 0.02 0.02) = 0.014% HA VAL 125 - HG3 GLU- 56 39.65 +/- 5.38 0.006% * 11.0746% (0.33 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 19 structures by 1.76 A, eliminated. Peak unassigned. Peak 1820 (2.46, 2.13, 36.97 ppm): 4 chemical-shift based assignments, quality = 0.265, support = 3.61, residual support = 8.34: HA1 GLY 58 - HG3 GLU- 56 4.45 +/- 1.09 74.265% * 99.1699% (0.26 3.62 8.35) = 99.898% kept T HG3 GLU- 45 - HG3 GLU- 56 6.77 +/- 2.27 15.868% * 0.3799% (0.18 0.02 0.02) = 0.082% T HG2 GLU- 45 - HG3 GLU- 56 7.33 +/- 2.23 9.852% * 0.1494% (0.07 0.02 0.02) = 0.020% HB VAL 40 - HG3 GLU- 56 16.94 +/- 2.06 0.015% * 0.3008% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.20 A, kept. Peak 1821 (2.22, 1.89, 37.10 ppm): 14 chemical-shift based assignments, quality = 0.503, support = 1.93, residual support = 39.1: O HG3 GLU- 18 - HG2 GLU- 18 1.75 +/- 0.00 98.291% * 91.4341% (0.50 1.93 39.12) = 99.989% kept HB2 LYS+ 113 - HG2 GLU- 18 3.64 +/- 0.41 1.682% * 0.6066% (0.32 0.02 16.30) = 0.011% HB VAL 99 - HG2 GLU- 18 10.92 +/- 2.92 0.026% * 0.2227% (0.12 0.02 0.02) = 0.000% HG3 MET 118 - HG2 GLU- 18 15.03 +/- 3.24 0.001% * 0.8353% (0.44 0.02 0.02) = 0.000% HG3 GLU- 109 - HG2 GLU- 18 15.66 +/- 2.09 0.000% * 1.0001% (0.53 0.02 0.02) = 0.000% HG3 GLU- 75 - HG2 GLU- 18 15.70 +/- 2.46 0.000% * 0.4868% (0.26 0.02 0.02) = 0.000% HG3 GLU- 107 - HG2 GLU- 18 18.74 +/- 2.24 0.000% * 0.9651% (0.51 0.02 0.02) = 0.000% HB2 GLU- 50 - HG2 GLU- 18 21.99 +/- 3.82 0.000% * 0.9803% (0.52 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 GLU- 18 21.89 +/- 1.41 0.000% * 0.3536% (0.19 0.02 0.02) = 0.000% HG3 MET 126 - HG2 GLU- 18 27.01 +/- 3.26 0.000% * 0.9912% (0.53 0.02 0.02) = 0.000% HG3 GLU- 54 - HG2 GLU- 18 26.86 +/- 1.90 0.000% * 0.7643% (0.41 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 GLU- 18 27.50 +/- 2.65 0.000% * 0.7262% (0.39 0.02 0.02) = 0.000% HG2 MET 126 - HG2 GLU- 18 26.68 +/- 3.53 0.000% * 0.4111% (0.22 0.02 0.02) = 0.000% HG2 GLU- 56 - HG2 GLU- 18 24.54 +/- 1.76 0.000% * 0.2227% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1823 (1.89, 1.89, 37.09 ppm): 1 diagonal assignment: HG2 GLU- 18 - HG2 GLU- 18 (0.55) kept Peak 1824 (0.96, 2.13, 36.88 ppm): 9 chemical-shift based assignments, quality = 0.202, support = 0.0131, residual support = 0.0131: QG2 VAL 62 - HG3 GLU- 56 6.28 +/- 1.39 69.531% * 11.2750% (0.31 0.02 0.02) = 65.743% kept HG3 LYS+ 63 - HG3 GLU- 56 9.50 +/- 3.08 17.592% * 14.2380% (0.39 0.02 0.02) = 21.004% QG2 ILE 29 - HG3 GLU- 56 9.16 +/- 0.68 9.059% * 12.5441% (0.34 0.02 0.02) = 9.530% HG12 ILE 29 - HG3 GLU- 56 11.42 +/- 1.39 2.585% * 10.6184% (0.29 0.02 0.02) = 2.302% QG2 VAL 99 - HG3 GLU- 56 15.79 +/- 2.05 0.530% * 16.2688% (0.44 0.02 0.02) = 0.723% HG12 ILE 68 - HG3 GLU- 56 15.29 +/- 1.52 0.562% * 12.5441% (0.34 0.02 0.02) = 0.591% HG LEU 74 - HG3 GLU- 56 20.70 +/- 2.07 0.081% * 11.8465% (0.32 0.02 0.02) = 0.081% QD1 LEU 17 - HG3 GLU- 56 22.75 +/- 1.43 0.036% * 5.0662% (0.14 0.02 0.02) = 0.015% QG1 VAL 105 - HG3 GLU- 56 25.65 +/- 3.29 0.024% * 5.5990% (0.15 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 13 structures by 1.06 A, eliminated. Peak unassigned. Peak 1825 (9.09, 2.27, 36.54 ppm): 2 chemical-shift based assignments, quality = 0.0539, support = 0.0163, residual support = 0.0163: HN GLU- 54 - HG2 GLU- 56 8.36 +/- 1.51 85.027% * 43.5364% (0.07 0.02 0.02) = 81.407% kept HN LYS+ 66 - HG2 GLU- 56 12.72 +/- 2.11 14.973% * 56.4636% (0.09 0.02 0.02) = 18.593% Distance limit 5.50 A violated in 19 structures by 2.96 A, eliminated. Peak unassigned. Peak 1826 (8.96, 1.37, 36.77 ppm): 4 chemical-shift based assignments, quality = 0.321, support = 3.73, residual support = 14.2: HN PHE 21 - HB3 LYS+ 20 4.06 +/- 0.38 90.327% * 97.4318% (0.32 3.73 14.18) = 99.897% kept HN MET 97 - HB3 LYS+ 20 7.14 +/- 0.73 4.624% * 1.1548% (0.71 0.02 1.58) = 0.061% HN ARG+ 22 - HB3 LYS+ 20 6.78 +/- 0.78 4.438% * 0.7537% (0.46 0.02 0.02) = 0.038% HN THR 96 - HB3 LYS+ 20 10.21 +/- 1.18 0.611% * 0.6596% (0.41 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1827 (8.36, 2.23, 36.64 ppm): 30 chemical-shift based assignments, quality = 0.735, support = 4.19, residual support = 26.3: HN GLU- 109 - HG3 GLU- 109 3.81 +/- 0.82 46.853% * 90.4689% (0.74 4.21 26.44) = 99.498% kept HN LYS+ 108 - HG3 GLU- 107 4.61 +/- 0.56 18.213% * 0.4529% (0.78 0.02 4.20) = 0.194% HN ALA 103 - HG3 GLU- 75 5.98 +/- 1.79 13.045% * 0.5501% (0.95 0.02 0.02) = 0.168% HN GLU- 50 - HG2 GLU- 56 7.03 +/- 3.27 14.698% * 0.1963% (0.34 0.02 0.02) = 0.068% HN LYS+ 108 - HG3 GLU- 109 6.21 +/- 0.87 5.310% * 0.4380% (0.75 0.02 9.12) = 0.055% HN GLU- 109 - HG3 GLU- 107 7.52 +/- 0.82 1.227% * 0.4440% (0.76 0.02 0.02) = 0.013% HN GLY 71 - HG3 GLU- 75 10.96 +/- 1.59 0.207% * 0.4075% (0.70 0.02 0.02) = 0.002% HN ALA 103 - HG3 GLU- 107 11.29 +/- 2.00 0.159% * 0.4600% (0.79 0.02 0.02) = 0.002% HN GLU- 50 - HG3 GLU- 54 10.99 +/- 1.18 0.150% * 0.1201% (0.21 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 109 15.14 +/- 2.04 0.024% * 0.4448% (0.77 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 18 15.21 +/- 1.80 0.026% * 0.2545% (0.44 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 75 16.26 +/- 2.51 0.012% * 0.5416% (0.93 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 107 20.74 +/- 5.09 0.016% * 0.3408% (0.59 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 75 17.29 +/- 2.77 0.010% * 0.5309% (0.91 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 18 16.48 +/- 2.10 0.013% * 0.2456% (0.42 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 18 15.54 +/- 1.48 0.013% * 0.1886% (0.32 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 18 17.69 +/- 1.92 0.009% * 0.2506% (0.43 0.02 0.02) = 0.000% HN GLY 71 - HG2 GLU- 56 20.88 +/- 2.69 0.005% * 0.3180% (0.55 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 109 23.04 +/- 4.53 0.003% * 0.3295% (0.57 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 18 20.20 +/- 2.15 0.004% * 0.1164% (0.20 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 109 32.98 +/- 6.36 0.001% * 0.2035% (0.35 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 75 25.87 +/- 2.21 0.001% * 0.2516% (0.43 0.02 0.02) = 0.000% HN ALA 103 - HG2 GLU- 56 28.99 +/- 2.77 0.000% * 0.4292% (0.74 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 54 27.18 +/- 2.36 0.001% * 0.1946% (0.33 0.02 0.02) = 0.000% HN GLU- 109 - HG2 GLU- 56 34.47 +/- 4.95 0.000% * 0.4142% (0.71 0.02 0.02) = 0.000% HN LYS+ 108 - HG2 GLU- 56 34.83 +/- 4.56 0.000% * 0.4226% (0.73 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 54 37.26 +/- 5.97 0.000% * 0.2535% (0.44 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLU- 107 34.46 +/- 4.92 0.000% * 0.2104% (0.36 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 54 33.15 +/- 3.28 0.000% * 0.2627% (0.45 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 54 37.97 +/- 5.42 0.000% * 0.2586% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1828 (8.34, 2.34, 36.71 ppm): 8 chemical-shift based assignments, quality = 0.59, support = 4.15, residual support = 28.4: HN GLU- 50 - HG3 GLU- 50 3.90 +/- 0.43 99.985% * 98.2962% (0.59 4.15 28.45) = 100.000% kept HN VAL 99 - HG3 GLU- 50 21.32 +/- 3.27 0.007% * 0.0773% (0.10 0.02 0.02) = 0.000% HN GLY 71 - HG3 GLU- 50 22.11 +/- 2.47 0.004% * 0.1116% (0.14 0.02 0.02) = 0.000% HN GLY 114 - HG3 GLU- 50 27.87 +/- 3.86 0.001% * 0.2636% (0.33 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLU- 50 34.29 +/- 6.03 0.001% * 0.4185% (0.52 0.02 0.02) = 0.000% HN ALA 103 - HG3 GLU- 50 30.78 +/- 2.95 0.001% * 0.3829% (0.48 0.02 0.02) = 0.000% HN ASN 76 - HG3 GLU- 50 28.72 +/- 2.75 0.001% * 0.2060% (0.26 0.02 0.02) = 0.000% HN LYS+ 108 - HG3 GLU- 50 35.16 +/- 5.70 0.000% * 0.2439% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1829 (4.74, 1.37, 36.77 ppm): 4 chemical-shift based assignments, quality = 0.261, support = 2.77, residual support = 4.63: HA2 GLY 30 - HB3 LYS+ 20 4.78 +/- 0.68 97.381% * 96.6173% (0.26 2.77 4.64) = 99.965% kept HA PRO 31 - HB3 LYS+ 20 8.87 +/- 0.74 2.468% * 1.2770% (0.48 0.02 0.02) = 0.033% HA VAL 40 - HB3 LYS+ 20 14.81 +/- 0.87 0.125% * 0.9781% (0.37 0.02 0.02) = 0.001% HA MET 118 - HB3 LYS+ 20 20.11 +/- 1.86 0.026% * 1.1276% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1830 (4.53, 4.30, 36.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1832 (4.46, 2.33, 36.73 ppm): 8 chemical-shift based assignments, quality = 0.542, support = 3.0, residual support = 28.4: O HA GLU- 50 - HG3 GLU- 50 2.82 +/- 0.61 99.986% * 96.6632% (0.54 3.00 28.45) = 100.000% kept HA LYS+ 32 - HG3 GLU- 50 16.90 +/- 3.28 0.004% * 0.5641% (0.47 0.02 0.02) = 0.000% HB THR 24 - HG3 GLU- 50 16.59 +/- 1.81 0.008% * 0.1622% (0.14 0.02 0.02) = 0.000% HA VAL 99 - HG3 GLU- 50 20.96 +/- 2.60 0.001% * 0.6003% (0.51 0.02 0.02) = 0.000% HA ILE 100 - HG3 GLU- 50 24.25 +/- 2.87 0.000% * 0.6276% (0.53 0.02 0.02) = 0.000% HA ILE 101 - HG3 GLU- 50 26.70 +/- 2.66 0.000% * 0.6375% (0.54 0.02 0.02) = 0.000% HA PRO 86 - HG3 GLU- 50 30.62 +/- 3.41 0.000% * 0.6003% (0.51 0.02 0.02) = 0.000% HA LYS+ 111 - HG3 GLU- 50 29.39 +/- 4.76 0.000% * 0.1448% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1833 (4.27, 2.34, 36.56 ppm): 13 chemical-shift based assignments, quality = 0.163, support = 0.0132, residual support = 0.0132: HA PRO 52 - HG3 GLU- 50 7.36 +/- 1.09 57.255% * 9.9935% (0.25 0.02 0.02) = 66.004% kept HA GLU- 56 - HG3 GLU- 50 9.14 +/- 3.25 27.943% * 7.6713% (0.19 0.02 0.02) = 24.727% HD3 PRO 59 - HG3 GLU- 50 11.47 +/- 2.67 4.210% * 9.9935% (0.25 0.02 0.02) = 4.853% HA PRO 59 - HG3 GLU- 50 12.09 +/- 4.07 10.003% * 3.2607% (0.08 0.02 0.02) = 3.762% HA VAL 65 - HG3 GLU- 50 17.71 +/- 2.53 0.392% * 10.3552% (0.26 0.02 0.02) = 0.469% HA ARG+ 84 - HG3 GLU- 50 26.95 +/- 2.99 0.045% * 10.4709% (0.26 0.02 0.02) = 0.054% HA SER 85 - HG3 GLU- 50 28.58 +/- 2.56 0.033% * 9.9935% (0.25 0.02 0.02) = 0.038% HA GLU- 75 - HG3 GLU- 50 27.71 +/- 2.51 0.032% * 9.7522% (0.24 0.02 0.02) = 0.036% HA2 GLY 114 - HG3 GLU- 50 28.79 +/- 3.63 0.038% * 6.4076% (0.16 0.02 0.02) = 0.028% HA THR 106 - HG3 GLU- 50 33.39 +/- 4.34 0.018% * 5.1422% (0.13 0.02 0.02) = 0.011% HA LYS+ 108 - HG3 GLU- 50 35.63 +/- 6.07 0.018% * 3.6036% (0.09 0.02 0.02) = 0.007% HA ALA 91 - HG3 GLU- 50 37.03 +/- 3.18 0.006% * 9.7522% (0.24 0.02 0.02) = 0.007% HA LEU 90 - HG3 GLU- 50 36.48 +/- 3.47 0.007% * 3.6036% (0.09 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 19 structures by 1.92 A, eliminated. Peak unassigned. Peak 1835 (2.45, 2.46, 36.81 ppm): 2 diagonal assignments: HG3 GLU- 45 - HG3 GLU- 45 (0.41) kept HG2 GLU- 45 - HG2 GLU- 45 (0.10) Peak 1836 (2.34, 2.33, 36.60 ppm): 1 diagonal assignment: HG3 GLU- 50 - HG3 GLU- 50 (0.24) kept Peak 1838 (2.13, 2.46, 36.81 ppm): Eliminated by volume filter. No tentative assignment possible. 16 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HG3 GLU- 56 - HG3 GLU- 45 6.77 +/- 2.27 18.684% * 6.2168% (0.32 0.02 0.02) = 27.424% T HA1 GLY 58 - HG3 GLU- 45 5.90 +/- 1.49 29.837% * 2.8380% (0.14 0.02 0.02) = 19.992% HB VAL 47 - HG3 GLU- 45 7.72 +/- 0.83 6.712% * 11.4543% (0.58 0.02 0.02) = 18.150% T HG3 GLU- 56 - HG2 GLU- 45 7.33 +/- 2.23 12.099% * 3.5868% (0.18 0.02 0.02) = 10.246% HB VAL 47 - HG2 GLU- 45 8.29 +/- 0.91 5.314% * 6.6086% (0.34 0.02 0.02) = 8.292% T HA1 GLY 58 - HG2 GLU- 45 6.23 +/- 1.50 19.591% * 1.6374% (0.08 0.02 0.02) = 7.573% HB3 LEU 43 - HG3 GLU- 45 8.96 +/- 0.88 3.505% * 5.7261% (0.29 0.02 0.38) = 4.739% HB3 LEU 43 - HG2 GLU- 45 8.92 +/- 0.95 4.038% * 3.3037% (0.17 0.02 0.38) = 3.150% HB2 ASP- 28 - HG3 GLU- 45 15.70 +/- 1.12 0.082% * 11.4543% (0.58 0.02 0.02) = 0.220% HB2 ASP- 28 - HG2 GLU- 45 16.36 +/- 1.01 0.069% * 6.6086% (0.34 0.02 0.02) = 0.107% HB3 GLU- 75 - HG3 GLU- 45 21.23 +/- 1.80 0.014% * 10.7235% (0.54 0.02 0.02) = 0.036% HB3 GLU- 75 - HG2 GLU- 45 20.84 +/- 1.89 0.016% * 6.1869% (0.31 0.02 0.02) = 0.024% HB3 LYS+ 78 - HG3 GLU- 45 23.06 +/- 3.63 0.012% * 5.7261% (0.29 0.02 0.02) = 0.017% HG3 GLN 102 - HG3 GLU- 45 25.53 +/- 2.65 0.006% * 9.2744% (0.47 0.02 0.02) = 0.013% HB3 LYS+ 78 - HG2 GLU- 45 22.68 +/- 3.57 0.013% * 3.3037% (0.17 0.02 0.02) = 0.010% HG3 GLN 102 - HG2 GLU- 45 25.21 +/- 2.74 0.007% * 5.3509% (0.27 0.02 0.02) = 0.009% Peak unassigned. Peak 1843 (1.37, 1.37, 36.76 ppm): 1 diagonal assignment: HB3 LYS+ 20 - HB3 LYS+ 20 (0.63) kept Peak 1846 (1.05, 1.37, 36.76 ppm): 3 chemical-shift based assignments, quality = 0.507, support = 4.81, residual support = 46.9: O HG3 LYS+ 20 - HB3 LYS+ 20 2.95 +/- 0.19 99.980% * 99.3911% (0.51 4.81 46.86) = 100.000% kept HG LEU 74 - HB3 LYS+ 20 14.50 +/- 1.40 0.010% * 0.5019% (0.62 0.02 0.02) = 0.000% HG13 ILE 100 - HB3 LYS+ 20 15.54 +/- 2.56 0.010% * 0.1070% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1847 (0.96, 2.46, 36.82 ppm): 18 chemical-shift based assignments, quality = 0.159, support = 0.802, residual support = 4.92: QG2 VAL 62 - HG3 GLU- 45 4.70 +/- 0.78 42.038% * 53.2076% (0.28 1.42 8.71) = 56.462% kept QG2 VAL 62 - HG2 GLU- 45 4.59 +/- 0.70 47.390% * 36.2334% (0.16 1.72 8.71) = 43.344% QG2 ILE 29 - HG3 GLU- 45 7.68 +/- 0.75 3.671% * 0.8788% (0.33 0.02 0.02) = 0.081% QG2 ILE 29 - HG2 GLU- 45 8.08 +/- 0.89 2.445% * 0.4945% (0.19 0.02 0.02) = 0.031% HG3 LYS+ 63 - HG2 GLU- 45 10.69 +/- 2.31 1.494% * 0.6080% (0.23 0.02 0.02) = 0.023% HG3 LYS+ 63 - HG3 GLU- 45 11.03 +/- 2.24 0.774% * 1.0805% (0.41 0.02 0.02) = 0.021% HG12 ILE 29 - HG3 GLU- 45 10.69 +/- 1.24 0.508% * 0.6867% (0.26 0.02 0.02) = 0.009% HG12 ILE 68 - HG3 GLU- 45 11.05 +/- 1.10 0.368% * 0.8788% (0.33 0.02 0.02) = 0.008% QG2 VAL 99 - HG3 GLU- 45 13.17 +/- 2.25 0.177% * 1.4488% (0.54 0.02 0.02) = 0.006% HG12 ILE 68 - HG2 GLU- 45 10.99 +/- 1.43 0.504% * 0.4945% (0.19 0.02 0.02) = 0.006% QG2 VAL 99 - HG2 GLU- 45 12.94 +/- 2.34 0.215% * 0.8153% (0.31 0.02 0.02) = 0.004% HG12 ILE 29 - HG2 GLU- 45 11.27 +/- 1.34 0.337% * 0.3864% (0.14 0.02 0.02) = 0.003% HG LEU 74 - HG3 GLU- 45 17.35 +/- 1.79 0.022% * 1.2331% (0.46 0.02 0.02) = 0.001% HG LEU 74 - HG2 GLU- 45 16.92 +/- 1.95 0.030% * 0.6938% (0.26 0.02 0.02) = 0.001% QD1 LEU 17 - HG3 GLU- 45 19.95 +/- 1.62 0.009% * 0.2577% (0.10 0.02 0.02) = 0.000% QG1 VAL 105 - HG3 GLU- 45 22.75 +/- 2.82 0.005% * 0.2925% (0.11 0.02 0.02) = 0.000% QD1 LEU 17 - HG2 GLU- 45 19.95 +/- 1.99 0.009% * 0.1450% (0.05 0.02 0.02) = 0.000% QG1 VAL 105 - HG2 GLU- 45 22.64 +/- 2.99 0.005% * 0.1646% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Peak 1849 (0.69, 1.37, 36.75 ppm): 8 chemical-shift based assignments, quality = 0.615, support = 3.65, residual support = 29.0: QD1 ILE 19 - HB3 LYS+ 20 4.60 +/- 0.54 83.427% * 97.5828% (0.62 3.66 29.04) = 99.899% kept HG12 ILE 19 - HB3 LYS+ 20 6.70 +/- 0.92 13.897% * 0.5301% (0.61 0.02 29.04) = 0.090% QG2 VAL 94 - HB3 LYS+ 20 9.80 +/- 0.89 1.065% * 0.5336% (0.62 0.02 0.02) = 0.007% QG1 VAL 62 - HB3 LYS+ 20 12.32 +/- 1.68 0.368% * 0.3244% (0.37 0.02 0.02) = 0.001% QG2 ILE 101 - HB3 LYS+ 20 12.28 +/- 2.71 0.587% * 0.1824% (0.21 0.02 0.02) = 0.001% QG2 ILE 48 - HB3 LYS+ 20 11.14 +/- 1.11 0.558% * 0.1334% (0.15 0.02 0.02) = 0.001% HG LEU 67 - HB3 LYS+ 20 14.95 +/- 0.99 0.080% * 0.3674% (0.42 0.02 0.02) = 0.000% HG2 PRO 59 - HB3 LYS+ 20 20.96 +/- 2.67 0.019% * 0.3460% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.05 A, kept. Peak 1850 (8.83, 1.59, 36.42 ppm): 3 chemical-shift based assignments, quality = 0.3, support = 2.94, residual support = 44.4: O HN LYS+ 32 - HB3 LYS+ 32 2.73 +/- 0.33 99.999% * 98.5864% (0.30 2.94 44.38) = 100.000% kept HN ASN 57 - HB3 LYS+ 32 20.96 +/- 1.82 0.001% * 0.5605% (0.25 0.02 0.02) = 0.000% HN LYS+ 60 - HB3 LYS+ 32 22.43 +/- 1.41 0.000% * 0.8531% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1851 (8.76, 2.33, 36.49 ppm): 6 chemical-shift based assignments, quality = 0.0218, support = 0.012, residual support = 0.012: HN GLU- 56 - HG3 GLU- 50 9.47 +/- 1.93 81.026% * 9.7670% (0.04 0.02 0.02) = 59.979% kept HN VAL 62 - HG3 GLU- 50 14.01 +/- 2.19 11.318% * 31.3644% (0.12 0.02 0.02) = 26.904% HN PHE 34 - HG3 GLU- 50 18.02 +/- 3.05 4.942% * 31.0178% (0.12 0.02 0.02) = 11.619% HN SER 69 - HG3 GLU- 50 19.53 +/- 2.24 2.101% * 6.2624% (0.02 0.02 0.02) = 0.997% HN ILE 101 - HG3 GLU- 50 25.59 +/- 2.73 0.366% * 10.7942% (0.04 0.02 0.02) = 0.299% HN THR 95 - HG3 GLU- 50 27.76 +/- 2.65 0.247% * 10.7942% (0.04 0.02 0.02) = 0.202% Distance limit 5.50 A violated in 20 structures by 3.97 A, eliminated. Peak unassigned. Peak 1852 (8.75, 2.06, 36.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1853 (8.44, 2.26, 36.43 ppm): 14 chemical-shift based assignments, quality = 0.11, support = 2.78, residual support = 14.7: HN GLU- 75 - HG3 GLU- 75 3.75 +/- 0.88 68.185% * 48.7384% (0.16 4.00 21.10) = 69.607% kept HN LEU 74 - HG3 GLU- 75 4.48 +/- 1.07 29.702% * 48.8339% (0.20 3.25 23.70) = 30.381% HN ARG+ 53 - HG2 GLU- 56 9.41 +/- 1.54 1.842% * 0.2827% (0.18 0.02 0.02) = 0.011% HN CYS 123 - HG3 GLU- 75 15.84 +/- 4.27 0.094% * 0.2437% (0.16 0.02 0.02) = 0.000% HN GLU- 107 - HG3 GLU- 75 13.69 +/- 2.57 0.103% * 0.1260% (0.08 0.02 0.02) = 0.000% HN LYS+ 113 - HG3 GLU- 75 15.47 +/- 2.94 0.053% * 0.1766% (0.11 0.02 0.02) = 0.000% HN GLY 92 - HG3 GLU- 75 19.53 +/- 3.12 0.015% * 0.0664% (0.04 0.02 0.02) = 0.000% HN LEU 74 - HG2 GLU- 56 22.66 +/- 2.25 0.002% * 0.3318% (0.22 0.02 0.02) = 0.000% HN GLU- 75 - HG2 GLU- 56 23.39 +/- 2.38 0.002% * 0.2686% (0.17 0.02 0.02) = 0.000% HN ARG+ 53 - HG3 GLU- 75 30.34 +/- 2.46 0.001% * 0.2565% (0.17 0.02 0.02) = 0.000% HN LYS+ 113 - HG2 GLU- 56 28.51 +/- 1.82 0.001% * 0.1946% (0.13 0.02 0.02) = 0.000% HN GLU- 107 - HG2 GLU- 56 33.52 +/- 4.51 0.000% * 0.1389% (0.09 0.02 0.02) = 0.000% HN CYS 123 - HG2 GLU- 56 36.73 +/- 3.53 0.000% * 0.2686% (0.17 0.02 0.02) = 0.000% HN GLY 92 - HG2 GLU- 56 36.23 +/- 2.10 0.000% * 0.0732% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1854 (8.20, 1.59, 36.43 ppm): 7 chemical-shift based assignments, quality = 0.368, support = 4.69, residual support = 18.7: HN ALA 33 - HB3 LYS+ 32 3.56 +/- 0.39 99.870% * 98.1358% (0.37 4.69 18.72) = 100.000% kept HN GLU- 45 - HB3 LYS+ 32 12.77 +/- 0.72 0.062% * 0.4033% (0.35 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 32 17.45 +/- 1.79 0.014% * 0.2734% (0.24 0.02 0.02) = 0.000% HN VAL 105 - HB3 LYS+ 32 18.29 +/- 2.41 0.009% * 0.2929% (0.26 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 32 14.39 +/- 1.16 0.039% * 0.0654% (0.06 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 LYS+ 32 21.51 +/- 2.10 0.004% * 0.4786% (0.42 0.02 0.02) = 0.000% HN ASN 119 - HB3 LYS+ 32 22.79 +/- 2.39 0.002% * 0.3507% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1855 (7.35, 1.59, 36.42 ppm): 5 chemical-shift based assignments, quality = 0.238, support = 6.39, residual support = 34.5: QE PHE 34 - HB3 LYS+ 32 2.09 +/- 0.21 66.780% * 98.9764% (0.24 6.40 34.54) = 99.855% kept HZ PHE 34 - HB3 LYS+ 32 2.87 +/- 0.87 29.950% * 0.3093% (0.24 0.02 34.54) = 0.140% QD PHE 34 - HB3 LYS+ 32 3.64 +/- 0.43 3.270% * 0.0957% (0.07 0.02 34.54) = 0.005% HZ2 TRP 51 - HB3 LYS+ 32 18.60 +/- 1.05 0.000% * 0.3093% (0.24 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 LYS+ 32 21.69 +/- 2.02 0.000% * 0.3093% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1856 (4.49, 1.59, 36.43 ppm): 10 chemical-shift based assignments, quality = 0.186, support = 4.84, residual support = 44.4: O HA LYS+ 32 - HB3 LYS+ 32 2.96 +/- 0.07 99.913% * 95.6549% (0.19 4.84 44.38) = 100.000% kept HB THR 46 - HB3 LYS+ 32 10.69 +/- 1.51 0.067% * 0.3957% (0.19 0.02 0.02) = 0.000% HA ILE 100 - HB3 LYS+ 32 15.47 +/- 1.50 0.006% * 0.2676% (0.13 0.02 0.02) = 0.000% HA PRO 86 - HB3 LYS+ 32 17.93 +/- 2.91 0.004% * 0.3283% (0.15 0.02 0.02) = 0.000% HA GLU- 50 - HB3 LYS+ 32 17.09 +/- 2.63 0.005% * 0.1302% (0.06 0.02 0.02) = 0.000% HA ILE 101 - HB3 LYS+ 32 17.67 +/- 1.54 0.003% * 0.2400% (0.11 0.02 0.02) = 0.000% HA SER 77 - HB3 LYS+ 32 22.16 +/- 2.08 0.001% * 0.7706% (0.36 0.02 0.02) = 0.000% HA ASN 76 - HB3 LYS+ 32 23.16 +/- 1.83 0.001% * 0.9539% (0.45 0.02 0.02) = 0.000% HA CYS 123 - HB3 LYS+ 32 24.51 +/- 3.01 0.000% * 0.8631% (0.40 0.02 0.02) = 0.000% HA LYS+ 55 - HB3 LYS+ 32 22.92 +/- 2.40 0.001% * 0.3957% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1857 (4.24, 2.24, 36.46 ppm): 52 chemical-shift based assignments, quality = 0.174, support = 1.29, residual support = 8.23: O HA GLU- 56 - HG2 GLU- 56 3.07 +/- 0.59 27.935% * 54.3706% (0.18 1.32 8.43) = 97.635% kept HA PRO 59 - HG2 GLU- 56 6.61 +/- 2.92 8.981% * 1.6742% (0.36 0.02 0.02) = 0.967% O HA GLU- 75 - HG3 GLU- 75 3.58 +/- 0.64 11.522% * 0.5399% (0.12 0.02 21.10) = 0.400% O T HA GLU- 109 - HG3 GLU- 109 2.82 +/- 0.65 42.827% * 0.1420% (0.03 0.02 26.44) = 0.391% HB3 SER 49 - HG2 GLU- 56 7.62 +/- 3.34 3.594% * 1.0546% (0.23 0.02 0.02) = 0.244% HA SER 49 - HG2 GLU- 56 6.70 +/- 2.64 1.884% * 1.8961% (0.41 0.02 0.02) = 0.230% T HA LYS+ 108 - HG3 GLU- 109 5.36 +/- 0.90 1.411% * 0.6495% (0.14 0.02 9.12) = 0.059% HA LYS+ 110 - HG3 GLU- 109 5.61 +/- 0.90 1.176% * 0.4592% (0.10 0.02 14.36) = 0.035% T HA LYS+ 108 - HG3 GLU- 107 6.22 +/- 0.64 0.356% * 0.6548% (0.14 0.02 4.20) = 0.015% HA GLU- 54 - HG2 GLU- 56 9.10 +/- 1.53 0.117% * 1.9647% (0.42 0.02 0.02) = 0.015% T HA ALA 42 - HG2 GLU- 56 10.80 +/- 2.87 0.112% * 1.2157% (0.26 0.02 0.02) = 0.009% HA LYS+ 110 - HG3 GLU- 107 10.53 +/- 1.50 0.015% * 0.4630% (0.10 0.02 0.02) = 0.000% T HA GLU- 109 - HG3 GLU- 107 8.83 +/- 0.72 0.038% * 0.1432% (0.03 0.02 0.02) = 0.000% HA LYS+ 44 - HG2 GLU- 56 10.66 +/- 1.69 0.017% * 0.2975% (0.06 0.02 0.02) = 0.000% HA LYS+ 110 - HG3 GLU- 75 15.85 +/- 3.31 0.003% * 1.3731% (0.30 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 75 15.69 +/- 1.87 0.002% * 2.2388% (0.48 0.02 0.02) = 0.000% T HA LYS+ 108 - HG3 GLU- 75 17.77 +/- 2.93 0.001% * 1.9420% (0.42 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 GLU- 75 17.34 +/- 2.57 0.001% * 1.2760% (0.28 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 109 17.19 +/- 2.78 0.001% * 0.7487% (0.16 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 GLU- 109 14.74 +/- 1.30 0.002% * 0.4267% (0.09 0.02 0.02) = 0.000% T HA GLU- 109 - HG3 GLU- 75 17.63 +/- 2.89 0.001% * 0.4247% (0.09 0.02 0.02) = 0.000% T HA ALA 42 - HG3 GLU- 75 20.18 +/- 1.51 0.000% * 1.4710% (0.32 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 GLU- 107 17.55 +/- 1.92 0.001% * 0.4302% (0.09 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 107 16.89 +/- 2.68 0.002% * 0.1821% (0.04 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 107 19.79 +/- 2.56 0.000% * 0.7548% (0.16 0.02 0.02) = 0.000% T HA LYS+ 44 - HG3 GLU- 75 17.51 +/- 1.55 0.001% * 0.3600% (0.08 0.02 0.02) = 0.000% HA GLU- 18 - HG2 GLU- 56 24.16 +/- 1.50 0.000% * 1.8503% (0.40 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 75 24.64 +/- 2.72 0.000% * 2.0258% (0.44 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 75 25.60 +/- 1.74 0.000% * 2.2942% (0.50 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 109 34.51 +/- 6.91 0.000% * 0.6775% (0.15 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 75 25.79 +/- 1.94 0.000% * 1.2760% (0.28 0.02 0.02) = 0.000% HA GLU- 75 - HG3 GLU- 109 20.54 +/- 2.22 0.000% * 0.1806% (0.04 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 75 30.61 +/- 2.71 0.000% * 2.3772% (0.51 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 75 26.26 +/- 2.64 0.000% * 0.9971% (0.22 0.02 0.02) = 0.000% HA GLU- 75 - HG2 GLU- 56 24.56 +/- 2.71 0.000% * 0.4462% (0.10 0.02 0.02) = 0.000% HA LYS+ 110 - HG2 GLU- 56 32.24 +/- 4.58 0.000% * 1.1348% (0.25 0.02 0.02) = 0.000% HA2 GLY 114 - HG2 GLU- 56 30.56 +/- 2.07 0.000% * 1.0546% (0.23 0.02 0.02) = 0.000% T HA ALA 42 - HG3 GLU- 109 29.81 +/- 5.48 0.000% * 0.4920% (0.11 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 109 33.30 +/- 5.83 0.000% * 0.7673% (0.17 0.02 0.02) = 0.000% T HA ALA 42 - HG3 GLU- 107 29.62 +/- 4.77 0.000% * 0.4960% (0.11 0.02 0.02) = 0.000% HA LYS+ 108 - HG2 GLU- 56 35.55 +/- 4.95 0.000% * 1.6050% (0.35 0.02 0.02) = 0.000% T HA LYS+ 44 - HG3 GLU- 109 26.43 +/- 5.09 0.000% * 0.1204% (0.03 0.02 0.02) = 0.000% HA PRO 59 - HG3 GLU- 107 34.22 +/- 6.43 0.000% * 0.6830% (0.15 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 109 33.19 +/- 5.92 0.000% * 0.4267% (0.09 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 109 37.96 +/- 6.51 0.000% * 0.7950% (0.17 0.02 0.02) = 0.000% HA SER 49 - HG3 GLU- 107 34.36 +/- 4.55 0.000% * 0.7735% (0.17 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 109 35.27 +/- 5.97 0.000% * 0.3335% (0.07 0.02 0.02) = 0.000% T HA LYS+ 44 - HG3 GLU- 107 26.91 +/- 4.06 0.000% * 0.1214% (0.03 0.02 0.02) = 0.000% HA GLU- 109 - HG2 GLU- 56 33.96 +/- 4.83 0.000% * 0.3510% (0.08 0.02 0.02) = 0.000% HB3 SER 49 - HG3 GLU- 107 34.46 +/- 4.41 0.000% * 0.4302% (0.09 0.02 0.02) = 0.000% HA GLU- 54 - HG3 GLU- 107 39.45 +/- 5.40 0.000% * 0.8015% (0.17 0.02 0.02) = 0.000% HA GLU- 56 - HG3 GLU- 107 36.01 +/- 5.29 0.000% * 0.3362% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1874 (2.24, 2.24, 36.44 ppm): 4 diagonal assignments: HG3 GLU- 75 - HG3 GLU- 75 (0.44) kept HG2 GLU- 56 - HG2 GLU- 56 (0.39) HG3 GLU- 107 - HG3 GLU- 107 (0.06) HG3 GLU- 109 - HG3 GLU- 109 (0.04) Peak 1879 (2.01, 2.25, 36.44 ppm): 56 chemical-shift based assignments, quality = 0.155, support = 4.47, residual support = 21.1: O HB3 GLU- 75 - HG3 GLU- 75 2.38 +/- 0.15 67.938% * 76.3333% (0.16 4.48 21.10) = 99.907% kept O T HB3 GLU- 107 - HG3 GLU- 107 2.82 +/- 0.27 27.083% * 0.1132% (0.05 0.02 11.58) = 0.059% HB3 GLU- 45 - HG2 GLU- 56 8.19 +/- 2.91 3.572% * 0.4377% (0.20 0.02 0.02) = 0.030% HB2 LYS+ 108 - HG3 GLU- 109 6.08 +/- 1.01 0.435% * 0.0744% (0.03 0.02 9.12) = 0.001% HB2 LYS+ 108 - HG3 GLU- 107 6.17 +/- 0.81 0.358% * 0.0752% (0.03 0.02 4.20) = 0.001% HB3 LYS+ 110 - HG3 GLU- 109 6.84 +/- 1.04 0.330% * 0.0744% (0.03 0.02 14.36) = 0.000% HG2 GLU- 64 - HG2 GLU- 56 10.78 +/- 2.34 0.022% * 0.8300% (0.38 0.02 0.02) = 0.000% HB VAL 105 - HG3 GLU- 107 8.90 +/- 1.30 0.047% * 0.2956% (0.13 0.02 1.35) = 0.000% HB VAL 105 - HG3 GLU- 75 12.13 +/- 2.88 0.012% * 0.9716% (0.44 0.02 0.02) = 0.000% T HB3 GLU- 107 - HG3 GLU- 109 8.33 +/- 1.39 0.081% * 0.1120% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG2 GLU- 56 11.18 +/- 1.66 0.012% * 0.6358% (0.29 0.02 0.02) = 0.000% HB3 PRO 112 - HG3 GLU- 75 14.53 +/- 3.52 0.008% * 0.9150% (0.42 0.02 0.02) = 0.000% HB VAL 105 - HG3 GLU- 109 9.86 +/- 1.58 0.023% * 0.2925% (0.13 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 GLU- 75 14.61 +/- 3.31 0.005% * 0.8598% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 107 9.26 +/- 1.45 0.034% * 0.0752% (0.03 0.02 0.02) = 0.000% HB3 PRO 112 - HG3 GLU- 109 11.87 +/- 1.86 0.007% * 0.2754% (0.13 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 GLU- 109 11.96 +/- 1.67 0.007% * 0.2588% (0.12 0.02 0.02) = 0.000% HB3 PRO 31 - HG2 GLU- 56 15.25 +/- 1.98 0.002% * 0.6358% (0.29 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 75 16.77 +/- 2.42 0.001% * 0.9890% (0.45 0.02 0.02) = 0.000% HB3 PRO 112 - HG3 GLU- 107 14.51 +/- 2.26 0.003% * 0.2784% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG3 GLU- 75 14.19 +/- 2.69 0.003% * 0.2472% (0.11 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 75 16.95 +/- 2.29 0.001% * 0.9150% (0.42 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 GLU- 75 17.47 +/- 2.53 0.001% * 0.9890% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG3 GLU- 75 15.93 +/- 1.52 0.001% * 0.7575% (0.35 0.02 0.02) = 0.000% HB2 PRO 112 - HG3 GLU- 107 14.79 +/- 2.00 0.002% * 0.2616% (0.12 0.02 0.02) = 0.000% T HB3 GLU- 107 - HG3 GLU- 75 15.83 +/- 2.78 0.001% * 0.3720% (0.17 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 75 17.16 +/- 1.23 0.001% * 0.7575% (0.35 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 75 19.64 +/- 3.34 0.000% * 0.9377% (0.43 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 109 17.46 +/- 2.53 0.001% * 0.2977% (0.14 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 107 19.22 +/- 4.09 0.001% * 0.2853% (0.13 0.02 0.02) = 0.000% HG2 PRO 116 - HG3 GLU- 109 17.34 +/- 2.52 0.001% * 0.2822% (0.13 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 107 15.70 +/- 2.69 0.002% * 0.1037% (0.05 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 107 18.86 +/- 2.27 0.000% * 0.2784% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG3 GLU- 75 17.94 +/- 2.66 0.001% * 0.2472% (0.11 0.02 0.02) = 0.000% HG2 PRO 86 - HG3 GLU- 109 17.69 +/- 1.66 0.000% * 0.2754% (0.13 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 109 23.71 +/- 5.28 0.000% * 0.2280% (0.10 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 75 21.66 +/- 1.79 0.000% * 0.5215% (0.24 0.02 0.02) = 0.000% HB2 GLU- 18 - HG3 GLU- 107 20.58 +/- 2.17 0.000% * 0.3009% (0.14 0.02 0.02) = 0.000% HB2 GLU- 18 - HG2 GLU- 56 23.89 +/- 1.74 0.000% * 0.8300% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG3 GLU- 109 26.34 +/- 4.85 0.000% * 0.2280% (0.10 0.02 0.02) = 0.000% HB3 GLU- 75 - HG3 GLU- 109 19.25 +/- 2.59 0.000% * 0.1026% (0.05 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 GLU- 107 24.82 +/- 4.37 0.000% * 0.2305% (0.11 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 GLU- 109 30.17 +/- 5.33 0.000% * 0.2977% (0.14 0.02 0.02) = 0.000% HB2 PRO 112 - HG2 GLU- 56 29.14 +/- 3.00 0.000% * 0.7216% (0.33 0.02 0.02) = 0.000% HB3 PRO 112 - HG2 GLU- 56 29.26 +/- 2.85 0.000% * 0.7679% (0.35 0.02 0.02) = 0.000% HB3 GLU- 75 - HG2 GLU- 56 24.82 +/- 2.45 0.000% * 0.2862% (0.13 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 GLU- 107 29.10 +/- 4.68 0.000% * 0.3009% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 44 - HG3 GLU- 107 26.15 +/- 4.08 0.000% * 0.2305% (0.11 0.02 0.02) = 0.000% HB VAL 105 - HG2 GLU- 56 31.37 +/- 3.60 0.000% * 0.8154% (0.37 0.02 0.02) = 0.000% HG2 PRO 86 - HG2 GLU- 56 31.91 +/- 2.23 0.000% * 0.7679% (0.35 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 109 31.30 +/- 5.49 0.000% * 0.1570% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 110 - HG2 GLU- 56 31.75 +/- 4.03 0.000% * 0.2074% (0.09 0.02 0.02) = 0.000% HG2 PRO 116 - HG2 GLU- 56 34.39 +/- 2.28 0.000% * 0.7869% (0.36 0.02 0.02) = 0.000% T HB3 GLU- 107 - HG2 GLU- 56 35.15 +/- 5.07 0.000% * 0.3122% (0.14 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 GLU- 107 31.37 +/- 4.68 0.000% * 0.1587% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 108 - HG2 GLU- 56 36.14 +/- 4.95 0.000% * 0.2074% (0.09 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1882 (1.59, 1.59, 36.44 ppm): 1 diagonal assignment: HB3 LYS+ 32 - HB3 LYS+ 32 (0.46) kept Peak 1891 (0.56, 2.08, 36.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1893 (4.97, 2.05, 35.94 ppm): 1 chemical-shift based assignment, quality = 0.0772, support = 0.02, residual support = 0.02: HA ILE 68 - HB3 PRO 31 5.96 +/- 0.48 100.000% *100.0000% (0.08 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 17 structures by 0.48 A, eliminated. Peak unassigned. Peak 1894 (2.07, 2.06, 36.16 ppm): 13 chemical-shift based assignments, quality = 0.0294, support = 0.432, residual support = 5.66: HB2 LEU 43 - HB3 PRO 31 3.79 +/- 0.55 98.720% * 61.9997% (0.03 0.43 5.66) = 99.953% kept HB2 GLU- 45 - HB3 PRO 31 9.37 +/- 0.97 0.799% * 2.6165% (0.03 0.02 0.02) = 0.034% HB VAL 62 - HB3 PRO 31 10.90 +/- 0.95 0.234% * 1.2209% (0.01 0.02 0.02) = 0.005% HB3 GLU- 75 - HB3 PRO 31 16.75 +/- 0.83 0.018% * 6.3428% (0.07 0.02 0.02) = 0.002% HB VAL 65 - HB3 PRO 31 13.56 +/- 1.69 0.089% * 1.0757% (0.01 0.02 0.02) = 0.002% HA1 GLY 58 - HB3 PRO 31 13.18 +/- 0.71 0.079% * 1.0768% (0.01 0.02 0.02) = 0.001% HD3 LYS+ 110 - HB3 PRO 31 21.39 +/- 3.86 0.018% * 3.9469% (0.04 0.02 0.02) = 0.001% HG3 ARG+ 53 - HB3 PRO 31 18.72 +/- 2.36 0.010% * 6.8335% (0.07 0.02 0.02) = 0.001% HB2 LYS+ 110 - HB3 PRO 31 20.89 +/- 3.67 0.016% * 3.3934% (0.03 0.02 0.02) = 0.001% HB3 LYS+ 120 - HB3 PRO 31 25.20 +/- 2.81 0.002% * 6.4355% (0.07 0.02 0.02) = 0.000% HG3 PRO 86 - HB3 PRO 31 19.93 +/- 2.44 0.009% * 1.2209% (0.01 0.02 0.02) = 0.000% HB VAL 87 - HB3 PRO 31 22.56 +/- 3.25 0.005% * 1.2209% (0.01 0.02 0.02) = 0.000% HB VAL 125 - HB3 PRO 31 28.25 +/- 4.05 0.001% * 2.6165% (0.03 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 1895 (1.63, 2.06, 36.09 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1896 (1.28, 2.07, 36.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1897 (0.72, 2.07, 36.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1898 (4.98, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1899 (1.99, 1.96, 35.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1909 (2.23, 2.25, 35.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1911 (8.83, 1.85, 34.49 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN LYS+ 60 - HB2 LYS+ 66 13.78 +/- 2.12 23.226% * 32.4897% (0.85 0.02 0.02) = 36.249% HN LYS+ 32 - HB2 LYS+ 66 12.85 +/- 0.97 30.136% * 24.8848% (0.65 0.02 0.02) = 36.025% HN ASN 57 - HB2 LYS+ 66 14.21 +/- 1.74 17.586% * 20.5102% (0.54 0.02 0.02) = 17.327% HN LYS+ 32 - HB3 LYS+ 72 13.70 +/- 0.88 19.290% * 7.0660% (0.19 0.02 0.02) = 6.548% HN LYS+ 60 - HB3 LYS+ 72 17.75 +/- 2.29 6.859% * 9.2254% (0.24 0.02 0.02) = 3.040% HN ASN 57 - HB3 LYS+ 72 19.56 +/- 2.17 2.903% * 5.8238% (0.15 0.02 0.02) = 0.812% Peak unassigned. Peak 1912 (4.43, 1.66, 34.55 ppm): 9 chemical-shift based assignments, quality = 0.212, support = 0.0116, residual support = 0.0116: HA VAL 99 - HB3 MET 97 6.93 +/- 1.01 68.671% * 8.5635% (0.36 0.02 0.02) = 58.090% kept HA LYS+ 111 - HB3 MET 97 11.01 +/- 2.69 15.584% * 20.8302% (0.89 0.02 0.02) = 32.066% HA LYS+ 66 - HB3 MET 97 11.93 +/- 1.28 3.433% * 14.3084% (0.61 0.02 0.02) = 4.853% HA ILE 100 - HB3 MET 97 10.05 +/- 0.87 7.873% * 2.8191% (0.12 0.02 0.02) = 2.192% HA ILE 101 - HB3 MET 97 11.73 +/- 1.11 3.033% * 3.2140% (0.14 0.02 0.02) = 0.963% HA CYS 121 - HB3 MET 97 16.36 +/- 1.65 0.496% * 15.1258% (0.64 0.02 0.02) = 0.741% HB THR 24 - HB3 MET 97 18.50 +/- 1.59 0.315% * 20.7839% (0.88 0.02 0.02) = 0.646% HA THR 24 - HB3 MET 97 17.76 +/- 1.55 0.392% * 8.5635% (0.36 0.02 0.02) = 0.332% HA GLU- 50 - HB3 MET 97 19.43 +/- 1.58 0.203% * 5.7916% (0.25 0.02 0.02) = 0.116% Distance limit 5.50 A violated in 18 structures by 1.43 A, eliminated. Peak unassigned. Peak 1913 (4.37, 1.85, 34.50 ppm): Eliminated by volume filter. No tentative assignment possible. 24 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA2 GLY 26 - HB2 LYS+ 66 12.09 +/- 1.64 13.052% * 10.5465% (0.94 0.02 0.02) = 31.286% HB THR 61 - HB2 LYS+ 66 10.33 +/- 1.57 29.903% * 2.1627% (0.19 0.02 0.02) = 14.698% T HA LYS+ 60 - HB2 LYS+ 66 13.58 +/- 2.06 6.341% * 9.8008% (0.87 0.02 0.02) = 14.125% HA1 GLY 26 - HB2 LYS+ 66 13.54 +/- 1.60 5.997% * 7.5067% (0.67 0.02 0.02) = 10.231% HA ASN 57 - HB2 LYS+ 66 14.06 +/- 1.81 4.620% * 8.7506% (0.78 0.02 0.02) = 9.188% HA THR 38 - HB2 LYS+ 66 16.40 +/- 1.83 2.770% * 10.5465% (0.94 0.02 0.02) = 6.641% HA THR 38 - HB3 LYS+ 72 14.26 +/- 1.36 3.980% * 2.5504% (0.23 0.02 0.02) = 2.307% HA ALA 37 - HB2 LYS+ 66 18.77 +/- 2.12 1.068% * 9.1280% (0.81 0.02 0.02) = 2.216% HB THR 61 - HB3 LYS+ 72 14.02 +/- 3.28 14.923% * 0.5230% (0.05 0.02 0.02) = 1.774% HA ALA 37 - HB3 LYS+ 72 15.06 +/- 2.31 3.456% * 2.2073% (0.20 0.02 0.02) = 1.734% HA TRP 51 - HB2 LYS+ 66 17.68 +/- 1.53 1.095% * 6.1871% (0.55 0.02 0.02) = 1.540% T HA THR 95 - HB2 LYS+ 66 16.14 +/- 1.94 2.668% * 1.6862% (0.15 0.02 0.02) = 1.022% T HA LYS+ 60 - HB3 LYS+ 72 17.02 +/- 2.21 1.744% * 2.3700% (0.21 0.02 0.02) = 0.939% HA2 GLY 26 - HB3 LYS+ 72 18.47 +/- 1.13 0.794% * 2.5504% (0.23 0.02 0.02) = 0.460% HA ASN 57 - HB3 LYS+ 72 19.20 +/- 2.09 0.737% * 2.1161% (0.19 0.02 0.02) = 0.354% HA VAL 94 - HB2 LYS+ 66 19.32 +/- 2.12 0.914% * 1.6862% (0.15 0.02 0.02) = 0.350% T HA THR 95 - HB3 LYS+ 72 15.16 +/- 1.77 3.609% * 0.4077% (0.04 0.02 0.02) = 0.334% HA LYS+ 117 - HB2 LYS+ 66 27.15 +/- 2.87 0.115% * 9.8008% (0.87 0.02 0.02) = 0.256% HA1 GLY 26 - HB3 LYS+ 72 19.89 +/- 1.20 0.508% * 1.8153% (0.16 0.02 0.02) = 0.210% HA VAL 94 - HB3 LYS+ 72 18.43 +/- 2.15 1.122% * 0.4077% (0.04 0.02 0.02) = 0.104% HA SER 88 - HB2 LYS+ 66 26.69 +/- 3.25 0.125% * 2.7250% (0.24 0.02 0.02) = 0.077% HA TRP 51 - HB3 LYS+ 72 22.75 +/- 1.14 0.227% * 1.4962% (0.13 0.02 0.02) = 0.077% HA LYS+ 117 - HB3 LYS+ 72 26.70 +/- 2.69 0.107% * 2.3700% (0.21 0.02 0.02) = 0.057% HA SER 88 - HB3 LYS+ 72 25.98 +/- 3.07 0.125% * 0.6590% (0.06 0.02 0.02) = 0.019% Peak unassigned. Peak 1914 (2.24, 1.67, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.336, support = 0.474, residual support = 0.473: HG3 GLU- 18 - HB3 MET 97 5.19 +/- 0.31 98.506% * 67.4862% (0.34 0.47 0.47) = 99.917% kept HG3 GLU- 75 - HB3 MET 97 13.43 +/- 1.58 0.486% * 5.2199% (0.62 0.02 0.02) = 0.038% HB VAL 80 - HB3 MET 97 14.49 +/- 2.37 0.435% * 3.4990% (0.41 0.02 0.02) = 0.023% HG3 GLU- 109 - HB3 MET 97 17.93 +/- 3.81 0.217% * 1.8450% (0.22 0.02 0.02) = 0.006% HG3 MET 118 - HB3 MET 97 19.05 +/- 3.07 0.073% * 3.7154% (0.44 0.02 0.02) = 0.004% HG3 GLU- 107 - HB3 MET 97 19.28 +/- 3.54 0.092% * 2.6328% (0.31 0.02 0.02) = 0.004% HB2 GLU- 50 - HB3 MET 97 18.58 +/- 2.82 0.077% * 2.4250% (0.29 0.02 0.02) = 0.003% HA1 GLY 58 - HB3 MET 97 18.04 +/- 1.27 0.068% * 2.1217% (0.25 0.02 0.02) = 0.002% HG2 GLU- 56 - HB3 MET 97 20.70 +/- 1.38 0.028% * 5.2199% (0.62 0.02 0.02) = 0.002% HB3 PRO 52 - HB3 MET 97 24.79 +/- 1.65 0.009% * 4.3311% (0.51 0.02 0.02) = 0.001% HG3 MET 126 - HB3 MET 97 26.96 +/- 4.13 0.010% * 1.5039% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1915 (2.14, 2.36, 34.32 ppm): 9 chemical-shift based assignments, quality = 0.26, support = 3.29, residual support = 36.4: O HB3 LYS+ 78 - HB2 LYS+ 78 1.75 +/- 0.00 99.956% * 96.4907% (0.26 3.29 36.44) = 100.000% kept HB3 GLU- 75 - HB2 LYS+ 78 8.12 +/- 1.68 0.027% * 0.5871% (0.26 0.02 0.02) = 0.000% HG3 GLN 102 - HB2 LYS+ 78 10.86 +/- 2.61 0.005% * 0.7398% (0.33 0.02 0.02) = 0.000% HG2 PRO 104 - HB2 LYS+ 78 11.25 +/- 3.55 0.011% * 0.1517% (0.07 0.02 0.02) = 0.000% HB VAL 47 - HB2 LYS+ 78 20.91 +/- 3.44 0.000% * 0.7649% (0.34 0.02 0.02) = 0.000% T HB2 ASP- 28 - HB2 LYS+ 78 23.78 +/- 4.26 0.000% * 0.7649% (0.34 0.02 0.02) = 0.000% HB3 LEU 43 - HB2 LYS+ 78 17.84 +/- 2.50 0.000% * 0.1517% (0.07 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 LYS+ 78 22.45 +/- 4.44 0.000% * 0.1784% (0.08 0.02 0.02) = 0.000% HG3 GLU- 56 - HB2 LYS+ 78 25.36 +/- 4.70 0.000% * 0.1707% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1916 (1.68, 1.85, 34.48 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 LYS+ 55 - HB2 LYS+ 66 19.43 +/- 2.24 9.718% * 42.5530% (0.87 0.02 0.02) = 45.924% HG3 ARG+ 84 - HB2 LYS+ 66 15.67 +/- 3.57 40.272% * 7.5189% (0.15 0.02 0.02) = 33.626% HG3 ARG+ 84 - HB3 LYS+ 72 14.67 +/- 1.92 45.232% * 2.5901% (0.05 0.02 0.02) = 13.010% HB3 MET 126 - HB2 LYS+ 66 30.11 +/- 6.42 1.098% * 24.3067% (0.49 0.02 0.02) = 2.963% HD3 LYS+ 55 - HB3 LYS+ 72 24.86 +/- 1.64 1.511% * 14.6584% (0.30 0.02 0.02) = 2.460% HB3 MET 126 - HB3 LYS+ 72 26.99 +/- 5.87 2.169% * 8.3730% (0.17 0.02 0.02) = 2.017% Peak unassigned. Peak 1917 (1.67, 1.66, 34.47 ppm): 1 diagonal assignment: HB3 MET 97 - HB3 MET 97 (0.36) kept Peak 1918 (1.51, 1.86, 34.37 ppm): 14 chemical-shift based assignments, quality = 0.55, support = 3.65, residual support = 41.2: O HB2 LYS+ 72 - HB3 LYS+ 72 1.75 +/- 0.00 91.348% * 89.1132% (0.55 3.65 41.19) = 99.936% kept O HG3 LYS+ 72 - HB3 LYS+ 72 2.64 +/- 0.16 8.335% * 0.4979% (0.56 0.02 41.19) = 0.051% T HG LEU 74 - HB3 LYS+ 72 5.39 +/- 0.63 0.139% * 7.0296% (0.11 1.45 3.61) = 0.012% HB2 LYS+ 72 - HB2 LYS+ 66 8.69 +/- 1.39 0.067% * 0.4803% (0.54 0.02 0.02) = 0.000% QB ALA 70 - HB3 LYS+ 72 6.38 +/- 0.57 0.045% * 0.1109% (0.13 0.02 1.71) = 0.000% HG3 LYS+ 72 - HB2 LYS+ 66 8.69 +/- 1.03 0.010% * 0.4900% (0.55 0.02 0.02) = 0.000% HG LEU 43 - HB2 LYS+ 66 10.62 +/- 1.48 0.008% * 0.4250% (0.48 0.02 0.02) = 0.000% T HG LEU 74 - HB2 LYS+ 66 8.32 +/- 2.22 0.036% * 0.0952% (0.11 0.02 0.02) = 0.000% HG LEU 43 - HB3 LYS+ 72 9.87 +/- 1.11 0.004% * 0.4319% (0.49 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 LYS+ 72 12.12 +/- 2.92 0.004% * 0.1537% (0.17 0.02 0.02) = 0.000% QB ALA 70 - HB2 LYS+ 66 10.63 +/- 1.21 0.002% * 0.1091% (0.12 0.02 0.02) = 0.000% QG2 VAL 80 - HB2 LYS+ 66 13.87 +/- 2.85 0.001% * 0.1512% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB3 LYS+ 72 25.36 +/- 3.38 0.000% * 0.4597% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 108 - HB2 LYS+ 66 26.79 +/- 3.66 0.000% * 0.4523% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1919 (1.11, 1.85, 34.53 ppm): 16 chemical-shift based assignments, quality = 0.186, support = 1.41, residual support = 3.5: HG LEU 74 - HB3 LYS+ 72 5.39 +/- 0.63 59.853% * 74.4897% (0.19 1.45 3.61) = 97.090% kept HG LEU 74 - HB2 LYS+ 66 8.32 +/- 2.22 14.798% * 4.7834% (0.89 0.02 0.02) = 1.541% QG2 THR 61 - HB2 LYS+ 66 9.18 +/- 1.80 5.265% * 4.6333% (0.87 0.02 0.02) = 0.531% QG2 THR 96 - HB2 LYS+ 66 10.33 +/- 2.27 4.989% * 3.8443% (0.72 0.02 0.02) = 0.418% QG2 THR 79 - HB2 LYS+ 66 13.40 +/- 4.66 4.229% * 2.9119% (0.54 0.02 0.02) = 0.268% QG2 THR 61 - HB3 LYS+ 72 11.91 +/- 2.89 2.436% * 0.9934% (0.19 0.02 0.02) = 0.053% QB ALA 33 - HB2 LYS+ 66 11.39 +/- 1.11 0.877% * 1.4818% (0.28 0.02 0.02) = 0.028% QB ALA 33 - HB3 LYS+ 72 9.17 +/- 1.35 3.341% * 0.3177% (0.06 0.02 0.02) = 0.023% QG2 THR 96 - HB3 LYS+ 72 10.75 +/- 1.43 1.149% * 0.8242% (0.15 0.02 0.02) = 0.021% QG2 THR 79 - HB3 LYS+ 72 12.26 +/- 1.61 0.514% * 0.6243% (0.12 0.02 0.02) = 0.007% QG2 THR 95 - HB3 LYS+ 72 12.12 +/- 2.74 1.811% * 0.1588% (0.03 0.02 0.02) = 0.006% QG2 THR 95 - HB2 LYS+ 66 13.54 +/- 2.35 0.388% * 0.7408% (0.14 0.02 0.02) = 0.006% HG3 LYS+ 32 - HB2 LYS+ 66 14.64 +/- 1.32 0.148% * 1.4818% (0.28 0.02 0.02) = 0.005% HD3 LYS+ 111 - HB2 LYS+ 66 20.41 +/- 3.08 0.035% * 1.9737% (0.37 0.02 0.02) = 0.001% HG3 LYS+ 32 - HB3 LYS+ 72 15.39 +/- 1.30 0.121% * 0.3177% (0.06 0.02 0.02) = 0.001% HD3 LYS+ 111 - HB3 LYS+ 72 19.48 +/- 3.43 0.047% * 0.4232% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.18 A, kept. Not enough quality. Peak unassigned. Peak 1920 (1.10, 1.67, 34.54 ppm): 6 chemical-shift based assignments, quality = 0.31, support = 1.0, residual support = 2.61: QG2 THR 96 - HB3 MET 97 4.92 +/- 0.85 76.514% * 86.8382% (0.31 1.01 2.62) = 99.463% kept QG2 THR 95 - HB3 MET 97 7.15 +/- 1.14 15.812% * 1.5792% (0.29 0.02 0.02) = 0.374% HG LEU 74 - HB3 MET 97 10.72 +/- 1.58 1.646% * 3.8099% (0.69 0.02 0.02) = 0.094% HD3 LYS+ 111 - HB3 MET 97 12.76 +/- 3.74 5.678% * 0.5927% (0.11 0.02 0.02) = 0.050% QG2 THR 79 - HB3 MET 97 14.53 +/- 1.58 0.197% * 3.5461% (0.64 0.02 0.02) = 0.010% QG2 THR 61 - HB3 MET 97 16.16 +/- 2.48 0.153% * 3.6338% (0.66 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 5 structures by 0.12 A, kept. Peak 1921 (0.90, 1.66, 34.53 ppm): 13 chemical-shift based assignments, quality = 0.752, support = 0.746, residual support = 2.29: HG13 ILE 68 - HB3 MET 97 5.24 +/- 0.52 80.510% * 81.1567% (0.76 0.75 2.30) = 99.488% kept QG1 VAL 47 - HB3 MET 97 9.36 +/- 1.08 3.612% * 2.3237% (0.81 0.02 0.02) = 0.128% QG2 VAL 105 - HB3 MET 97 11.65 +/- 2.85 3.508% * 2.3392% (0.82 0.02 0.02) = 0.125% QG1 VAL 40 - HB3 MET 97 9.31 +/- 1.35 3.363% * 1.0511% (0.37 0.02 0.02) = 0.054% QG1 VAL 80 - HB3 MET 97 12.19 +/- 2.25 1.690% * 1.9582% (0.68 0.02 0.02) = 0.050% QG2 VAL 47 - HB3 MET 97 9.70 +/- 0.76 2.325% * 1.2335% (0.43 0.02 0.02) = 0.044% QD1 LEU 67 - HB3 MET 97 10.81 +/- 0.59 1.137% * 2.2625% (0.79 0.02 0.02) = 0.039% HG LEU 74 - HB3 MET 97 10.72 +/- 1.58 1.807% * 1.3040% (0.46 0.02 0.02) = 0.036% QG2 VAL 87 - HB3 MET 97 14.55 +/- 1.98 0.371% * 2.2177% (0.77 0.02 0.02) = 0.013% QG1 VAL 122 - HB3 MET 97 13.32 +/- 2.23 0.486% * 1.6104% (0.56 0.02 0.02) = 0.012% QG2 VAL 122 - HB3 MET 97 13.25 +/- 2.82 0.740% * 0.5220% (0.18 0.02 0.02) = 0.006% QG2 VAL 73 - HB3 MET 97 13.31 +/- 1.30 0.390% * 0.8799% (0.31 0.02 0.02) = 0.005% QG2 VAL 125 - HB3 MET 97 19.37 +/- 3.43 0.060% * 1.1412% (0.40 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 5 structures by 0.08 A, kept. Peak 1922 (8.59, 1.88, 34.05 ppm): 4 chemical-shift based assignments, quality = 0.216, support = 5.67, residual support = 21.1: HN VAL 73 - HB3 LYS+ 72 3.74 +/- 0.33 99.732% * 98.7533% (0.22 5.67 21.09) = 99.999% kept HN VAL 80 - HB3 LYS+ 72 13.89 +/- 2.62 0.099% * 0.4160% (0.26 0.02 0.02) = 0.000% HN THR 39 - HB3 LYS+ 72 12.95 +/- 1.18 0.087% * 0.4301% (0.27 0.02 0.02) = 0.000% HN LYS+ 20 - HB3 LYS+ 72 12.56 +/- 0.74 0.082% * 0.4006% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1923 (8.32, 2.18, 33.96 ppm): 36 chemical-shift based assignments, quality = 0.546, support = 3.36, residual support = 16.1: O HN VAL 99 - HB VAL 99 3.00 +/- 0.51 90.890% * 89.7478% (0.55 3.36 16.07) = 99.959% kept HN ASN 76 - HG2 GLN 102 6.81 +/- 1.62 2.299% * 0.9552% (0.98 0.02 0.02) = 0.027% HN ASN 76 - HB3 LYS+ 78 5.66 +/- 0.89 5.414% * 0.1368% (0.14 0.02 0.02) = 0.009% HN ASN 76 - HB VAL 99 10.38 +/- 2.08 0.281% * 0.6650% (0.68 0.02 0.02) = 0.002% HN ASN 76 - HG3 GLN 102 7.60 +/- 1.79 0.835% * 0.1589% (0.16 0.02 0.02) = 0.002% HN VAL 99 - HG2 GLN 102 10.89 +/- 1.33 0.069% * 0.7665% (0.78 0.02 0.02) = 0.001% HN GLY 114 - HB VAL 99 14.45 +/- 3.18 0.034% * 0.6606% (0.68 0.02 0.02) = 0.000% HN ASN 76 - HG2 MET 126 22.45 +/- 8.44 0.013% * 0.6494% (0.66 0.02 0.02) = 0.000% HN GLY 114 - HG2 GLN 102 16.70 +/- 2.19 0.007% * 0.9488% (0.97 0.02 0.02) = 0.000% HN VAL 99 - HG3 GLN 102 11.63 +/- 1.12 0.042% * 0.1275% (0.13 0.02 0.02) = 0.000% HN VAL 99 - HB3 LYS+ 78 12.69 +/- 2.64 0.042% * 0.1098% (0.11 0.02 0.02) = 0.000% HN GLU- 109 - HG2 GLN 102 15.26 +/- 2.02 0.011% * 0.1677% (0.17 0.02 0.02) = 0.000% HN ASN 76 - HG3 MET 126 22.82 +/- 8.26 0.007% * 0.2015% (0.21 0.02 0.02) = 0.000% HN GLY 114 - HG3 GLN 102 16.71 +/- 2.36 0.007% * 0.1578% (0.16 0.02 0.02) = 0.000% HN GLU- 50 - HB VAL 99 18.63 +/- 2.78 0.002% * 0.4312% (0.44 0.02 0.02) = 0.000% HN GLU- 109 - HG2 MET 126 19.26 +/- 4.17 0.006% * 0.1140% (0.12 0.02 0.02) = 0.000% HN VAL 99 - HG2 MET 126 24.69 +/- 5.36 0.001% * 0.5211% (0.53 0.02 0.02) = 0.000% HN GLU- 109 - HB VAL 99 18.17 +/- 3.01 0.005% * 0.1167% (0.12 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 78 18.50 +/- 2.09 0.003% * 0.1359% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HG2 GLN 102 20.71 +/- 2.55 0.002% * 0.2662% (0.27 0.02 0.02) = 0.000% HN GLU- 109 - HG3 GLN 102 14.93 +/- 2.14 0.012% * 0.0279% (0.03 0.02 0.02) = 0.000% HN GLY 114 - HG2 MET 126 24.93 +/- 2.62 0.001% * 0.6451% (0.66 0.02 0.02) = 0.000% HN GLU- 109 - HG3 MET 126 19.29 +/- 4.18 0.006% * 0.0354% (0.04 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 99 22.13 +/- 2.61 0.001% * 0.1853% (0.19 0.02 0.02) = 0.000% HN ALA 91 - HG2 MET 126 22.62 +/- 3.22 0.001% * 0.1810% (0.19 0.02 0.02) = 0.000% HN VAL 99 - HG3 MET 126 25.09 +/- 5.22 0.001% * 0.1617% (0.17 0.02 0.02) = 0.000% HN GLU- 50 - HG2 GLN 102 28.30 +/- 2.75 0.000% * 0.6193% (0.63 0.02 0.02) = 0.000% HN GLY 114 - HG3 MET 126 25.14 +/- 2.59 0.000% * 0.2002% (0.20 0.02 0.02) = 0.000% HN ALA 91 - HG3 GLN 102 20.35 +/- 2.75 0.002% * 0.0443% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HB3 LYS+ 78 21.18 +/- 4.25 0.001% * 0.0381% (0.04 0.02 0.02) = 0.000% HN ALA 91 - HG3 MET 126 22.59 +/- 3.30 0.001% * 0.0562% (0.06 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 78 21.40 +/- 3.88 0.002% * 0.0240% (0.02 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 78 26.80 +/- 3.35 0.000% * 0.0887% (0.09 0.02 0.02) = 0.000% HN GLU- 50 - HG3 GLN 102 29.14 +/- 2.65 0.000% * 0.1030% (0.11 0.02 0.02) = 0.000% HN GLU- 50 - HG2 MET 126 41.17 +/- 5.85 0.000% * 0.4210% (0.43 0.02 0.02) = 0.000% HN GLU- 50 - HG3 MET 126 41.71 +/- 5.55 0.000% * 0.1307% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1924 (8.22, 1.85, 33.99 ppm): 9 chemical-shift based assignments, quality = 0.348, support = 0.983, residual support = 5.64: HN LEU 67 - HB3 LYS+ 72 5.08 +/- 0.19 97.888% * 83.3624% (0.35 0.98 5.65) = 99.953% kept HN GLU- 45 - HB3 LYS+ 72 11.37 +/- 0.94 0.884% * 2.4616% (0.51 0.02 0.02) = 0.027% HN LYS+ 81 - HB3 LYS+ 72 14.78 +/- 2.10 0.263% * 1.6947% (0.35 0.02 0.02) = 0.005% HN ALA 33 - HB3 LYS+ 72 12.30 +/- 1.34 0.643% * 0.5641% (0.12 0.02 0.02) = 0.004% HN VAL 105 - HB3 LYS+ 72 16.27 +/- 1.38 0.109% * 3.0470% (0.63 0.02 0.02) = 0.004% HN SER 49 - HB3 LYS+ 72 16.39 +/- 1.05 0.094% * 2.5792% (0.53 0.02 0.02) = 0.003% HN VAL 94 - HB3 LYS+ 72 19.28 +/- 1.99 0.045% * 3.1085% (0.64 0.02 0.02) = 0.002% HN GLY 58 - HB3 LYS+ 72 17.85 +/- 1.89 0.065% * 2.0837% (0.43 0.02 0.02) = 0.002% HN LYS+ 117 - HB3 LYS+ 72 24.95 +/- 2.17 0.009% * 1.0987% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1925 (7.97, 1.87, 34.08 ppm): 2 chemical-shift based assignments, quality = 0.414, support = 4.3, residual support = 41.2: O HN LYS+ 72 - HB3 LYS+ 72 3.01 +/- 0.25 99.890% * 99.5654% (0.41 4.30 41.19) = 100.000% kept HN LEU 43 - HB3 LYS+ 72 9.88 +/- 0.95 0.110% * 0.4346% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1926 (4.96, 2.20, 34.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1927 (4.79, 2.18, 34.01 ppm): Eliminated by volume filter. No tentative assignment possible. 20 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 113 - HB VAL 99 13.55 +/- 2.66 19.308% * 10.4745% (0.80 0.02 0.02) = 35.098% HA GLU- 107 - HG2 GLN 102 12.83 +/- 2.39 26.449% * 4.8016% (0.36 0.02 0.02) = 22.040% HA LYS+ 113 - HG2 GLN 102 16.17 +/- 2.26 6.755% * 11.0484% (0.84 0.02 0.02) = 12.953% HA GLU- 107 - HB VAL 99 17.48 +/- 3.52 7.372% * 4.5522% (0.35 0.02 0.02) = 5.824% HA GLU- 107 - HG2 MET 126 17.65 +/- 4.05 7.620% * 3.6394% (0.28 0.02 0.02) = 4.813% HA ASP- 115 - HB VAL 99 18.15 +/- 2.75 3.415% * 6.7161% (0.51 0.02 0.02) = 3.980% HA PRO 116 - HG2 GLN 102 19.96 +/- 2.68 2.217% * 8.9259% (0.68 0.02 0.02) = 3.434% HA ASP- 115 - HG2 GLN 102 19.25 +/- 2.44 2.548% * 7.0840% (0.54 0.02 0.02) = 3.132% HA PRO 116 - HB VAL 99 19.99 +/- 2.56 1.574% * 8.4622% (0.64 0.02 0.02) = 2.312% HA GLU- 107 - HG3 MET 126 17.64 +/- 4.02 7.459% * 1.2928% (0.10 0.02 0.02) = 1.674% HA LYS+ 113 - HB3 LYS+ 78 18.43 +/- 2.10 2.721% * 1.8063% (0.14 0.02 0.02) = 0.853% HA GLU- 107 - HB3 LYS+ 78 18.99 +/- 4.13 5.074% * 0.7850% (0.06 0.02 0.02) = 0.691% HA PRO 116 - HG2 MET 126 24.43 +/- 2.31 0.546% * 6.7654% (0.51 0.02 0.02) = 0.642% HA ASP- 115 - HB3 LYS+ 78 20.23 +/- 3.09 2.846% * 1.1582% (0.09 0.02 0.02) = 0.572% HA LYS+ 113 - HG2 MET 126 25.36 +/- 2.55 0.388% * 8.3741% (0.64 0.02 0.02) = 0.564% HA PRO 116 - HB3 LYS+ 78 20.47 +/- 2.66 2.068% * 1.4593% (0.11 0.02 0.02) = 0.524% HA ASP- 115 - HG2 MET 126 24.99 +/- 2.13 0.405% * 5.3693% (0.41 0.02 0.02) = 0.377% HA PRO 116 - HG3 MET 126 24.47 +/- 2.46 0.515% * 2.4032% (0.18 0.02 0.02) = 0.215% HA LYS+ 113 - HG3 MET 126 25.60 +/- 2.34 0.348% * 2.9747% (0.23 0.02 0.02) = 0.180% HA ASP- 115 - HG3 MET 126 25.12 +/- 1.90 0.371% * 1.9073% (0.14 0.02 0.02) = 0.123% Peak unassigned. Peak 1928 (4.58, 1.87, 34.09 ppm): 2 chemical-shift based assignments, quality = 0.521, support = 4.31, residual support = 41.2: O HA LYS+ 72 - HB3 LYS+ 72 2.94 +/- 0.08 99.999% * 99.5002% (0.52 4.31 41.19) = 100.000% kept HA ASP- 25 - HB3 LYS+ 72 21.33 +/- 1.22 0.001% * 0.4998% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1929 (1.86, 1.85, 33.93 ppm): 1 diagonal assignment: HB3 LYS+ 72 - HB3 LYS+ 72 (0.46) kept Peak 1931 (1.69, 2.28, 34.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1932 (1.68, 2.22, 34.06 ppm): 9 chemical-shift based assignments, quality = 0.258, support = 0.503, residual support = 1.01: O HB3 MET 126 - HG3 MET 126 2.92 +/- 0.13 37.073% * 59.9179% (0.51 1.00 2.00) = 50.279% kept O HB3 MET 126 - HG2 MET 126 2.66 +/- 0.25 62.912% * 34.9170% (0.30 1.00 2.00) = 49.721% HG3 ARG+ 84 - HB VAL 99 12.68 +/- 2.53 0.015% * 0.2578% (0.11 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HG3 MET 126 25.20 +/- 5.05 0.000% * 0.4588% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 55 - HB VAL 99 24.65 +/- 3.35 0.000% * 0.9189% (0.39 0.02 0.02) = 0.000% HB3 MET 126 - HB VAL 99 25.82 +/- 4.72 0.000% * 0.6732% (0.29 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG2 MET 126 24.98 +/- 4.82 0.000% * 0.2674% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 MET 126 47.54 +/- 6.55 0.000% * 1.6357% (0.70 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 MET 126 47.02 +/- 6.81 0.000% * 0.9532% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1933 (0.97, 2.18, 33.97 ppm): 30 chemical-shift based assignments, quality = 0.371, support = 1.93, residual support = 16.0: O QG2 VAL 99 - HB VAL 99 2.12 +/- 0.02 91.563% * 86.7751% (0.37 1.93 16.07) = 99.860% kept HG LEU 74 - HB VAL 99 5.21 +/- 1.63 7.604% * 1.4114% (0.58 0.02 0.02) = 0.135% HG12 ILE 68 - HB VAL 99 6.76 +/- 1.81 0.490% * 0.3650% (0.15 0.02 0.33) = 0.002% HG LEU 74 - HG2 GLN 102 8.31 +/- 1.57 0.081% * 1.7310% (0.72 0.02 0.02) = 0.002% QG2 VAL 99 - HG2 GLN 102 9.11 +/- 1.41 0.028% * 1.1011% (0.46 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 78 8.75 +/- 2.01 0.115% * 0.2196% (0.09 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 99 10.01 +/- 2.24 0.044% * 0.2846% (0.12 0.02 0.02) = 0.000% QG2 VAL 99 - HB3 LYS+ 78 10.34 +/- 2.47 0.055% * 0.1397% (0.06 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 99 9.97 +/- 1.42 0.014% * 0.3650% (0.15 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 GLN 102 17.12 +/- 2.80 0.001% * 0.3490% (0.14 0.02 0.02) = 0.000% HG LEU 74 - HG2 MET 126 23.99 +/- 6.11 0.000% * 1.3527% (0.56 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB VAL 99 17.26 +/- 2.57 0.001% * 0.5128% (0.21 0.02 0.02) = 0.000% HG12 ILE 68 - HG2 GLN 102 16.65 +/- 1.76 0.001% * 0.4477% (0.19 0.02 0.02) = 0.000% QG2 VAL 99 - HG2 MET 126 21.74 +/- 4.77 0.000% * 0.8605% (0.36 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 GLN 102 18.03 +/- 1.90 0.000% * 0.4477% (0.19 0.02 0.02) = 0.000% T HG LEU 74 - HG3 MET 126 24.42 +/- 5.87 0.000% * 0.4805% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG2 GLN 102 23.20 +/- 4.11 0.000% * 0.6290% (0.26 0.02 0.02) = 0.000% QG2 VAL 99 - HG3 MET 126 22.09 +/- 4.56 0.000% * 0.3057% (0.13 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 78 15.77 +/- 3.08 0.001% * 0.0443% (0.02 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 LYS+ 78 16.42 +/- 2.71 0.001% * 0.0568% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB3 LYS+ 78 21.09 +/- 6.22 0.001% * 0.0798% (0.03 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 LYS+ 78 17.18 +/- 3.50 0.001% * 0.0568% (0.02 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 MET 126 29.23 +/- 6.26 0.000% * 0.2728% (0.11 0.02 0.02) = 0.000% HG12 ILE 68 - HG2 MET 126 29.49 +/- 5.03 0.000% * 0.3498% (0.14 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 MET 126 29.27 +/- 4.34 0.000% * 0.3498% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG2 MET 126 38.48 +/- 9.34 0.000% * 0.4915% (0.20 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 MET 126 29.66 +/- 6.01 0.000% * 0.0969% (0.04 0.02 0.02) = 0.000% HG12 ILE 68 - HG3 MET 126 29.95 +/- 4.73 0.000% * 0.1243% (0.05 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 MET 126 29.68 +/- 4.09 0.000% * 0.1243% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG3 MET 126 39.00 +/- 9.01 0.000% * 0.1746% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1934 (0.82, 1.85, 33.98 ppm): 12 chemical-shift based assignments, quality = 0.367, support = 2.93, residual support = 5.6: QD2 LEU 67 - HB3 LYS+ 72 2.40 +/- 0.71 94.911% * 72.0955% (0.37 2.96 5.65) = 99.237% kept T HG LEU 74 - HB3 LYS+ 72 5.39 +/- 0.63 2.354% * 22.2127% (0.23 1.45 3.61) = 0.758% QD1 ILE 100 - HB3 LYS+ 72 7.08 +/- 1.84 2.673% * 0.1166% (0.09 0.02 0.02) = 0.005% QD2 LEU 17 - HB3 LYS+ 72 12.45 +/- 2.43 0.046% * 0.7955% (0.60 0.02 0.02) = 0.001% QD1 ILE 29 - HB3 LYS+ 72 13.77 +/- 0.89 0.007% * 0.6900% (0.52 0.02 0.02) = 0.000% T QG1 VAL 94 - HB3 LYS+ 72 16.40 +/- 1.58 0.002% * 0.8618% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 113 - HB3 LYS+ 72 19.66 +/- 1.87 0.002% * 0.8447% (0.64 0.02 0.02) = 0.000% HG2 LYS+ 113 - HB3 LYS+ 72 19.77 +/- 1.64 0.002% * 0.8541% (0.65 0.02 0.02) = 0.000% QB ALA 93 - HB3 LYS+ 72 17.42 +/- 2.38 0.002% * 0.3234% (0.25 0.02 0.02) = 0.000% QD2 LEU 90 - HB3 LYS+ 72 22.52 +/- 2.65 0.001% * 0.7198% (0.55 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB3 LYS+ 72 28.11 +/- 2.73 0.000% * 0.2940% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 LYS+ 72 28.15 +/- 2.89 0.000% * 0.1919% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1935 (0.69, 1.85, 33.99 ppm): 8 chemical-shift based assignments, quality = 0.568, support = 0.983, residual support = 5.64: HG LEU 67 - HB3 LYS+ 72 3.71 +/- 0.73 92.555% * 89.2310% (0.57 0.98 5.65) = 99.902% kept QG1 VAL 62 - HB3 LYS+ 72 8.80 +/- 2.39 3.869% * 0.9733% (0.30 0.02 0.02) = 0.046% QG2 ILE 101 - HB3 LYS+ 72 7.61 +/- 1.00 2.860% * 1.0567% (0.33 0.02 0.02) = 0.037% QD1 ILE 19 - HB3 LYS+ 72 10.13 +/- 0.79 0.383% * 2.1280% (0.67 0.02 0.02) = 0.010% HG12 ILE 19 - HB3 LYS+ 72 11.98 +/- 0.96 0.144% * 2.0041% (0.63 0.02 0.02) = 0.003% QG2 ILE 48 - HB3 LYS+ 72 12.07 +/- 1.08 0.133% * 0.8148% (0.26 0.02 0.02) = 0.001% QG2 VAL 94 - HB3 LYS+ 72 14.82 +/- 1.41 0.041% * 2.0537% (0.64 0.02 0.02) = 0.001% HG2 PRO 59 - HB3 LYS+ 72 18.93 +/- 3.18 0.015% * 1.7384% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1936 (0.58, 2.18, 34.00 ppm): 10 chemical-shift based assignments, quality = 0.0983, support = 0.013, residual support = 3.74: QD1 ILE 101 - HB VAL 99 4.74 +/- 1.44 64.698% * 4.4997% (0.15 0.02 5.78) = 64.812% kept QD1 ILE 101 - HG2 GLN 102 6.17 +/- 1.37 29.250% * 4.4327% (0.15 0.02 25.34) = 28.866% T QD1 LEU 23 - HB VAL 99 11.71 +/- 2.11 0.947% * 25.4658% (0.86 0.02 0.02) = 5.371% QD1 ILE 101 - HB3 LYS+ 78 8.83 +/- 2.05 4.835% * 0.5523% (0.02 0.02 0.02) = 0.594% T QD1 LEU 23 - HG2 GLN 102 18.66 +/- 2.76 0.034% * 25.0869% (0.85 0.02 0.02) = 0.188% QD1 LEU 23 - HB3 LYS+ 78 17.30 +/- 3.89 0.155% * 3.1258% (0.11 0.02 0.02) = 0.108% QD1 ILE 101 - HG2 MET 126 18.44 +/- 4.53 0.044% * 3.9326% (0.13 0.02 0.02) = 0.038% QD1 ILE 101 - HG3 MET 126 18.71 +/- 4.34 0.034% * 1.5989% (0.05 0.02 0.02) = 0.012% T QD1 LEU 23 - HG2 MET 126 31.02 +/- 5.62 0.002% * 22.2565% (0.75 0.02 0.02) = 0.008% QD1 LEU 23 - HG3 MET 126 31.44 +/- 5.39 0.001% * 9.0488% (0.30 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 9 structures by 0.30 A, eliminated. Peak unassigned. Peak 1937 (8.93, 2.23, 33.85 ppm): Eliminated by volume filter. No tentative assignment possible. 20 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN THR 96 - HB2 LYS+ 113 6.83 +/- 1.44 24.209% * 1.9292% (0.07 0.02 0.02) = 42.423% HN ARG+ 22 - HB VAL 99 9.52 +/- 2.43 8.672% * 1.7976% (0.07 0.02 0.02) = 14.160% HN THR 96 - HB VAL 99 9.31 +/- 2.34 6.425% * 1.9823% (0.07 0.02 0.02) = 11.569% HN MET 97 - HB2 LYS+ 113 6.57 +/- 1.11 29.541% * 0.4219% (0.02 0.02 0.02) = 11.322% HN MET 97 - HB VAL 99 7.94 +/- 2.37 21.424% * 0.4335% (0.02 0.02 0.02) = 8.437% HN PHE 21 - HB VAL 99 9.87 +/- 1.86 2.669% * 2.2201% (0.08 0.02 0.02) = 5.382% HN GLN 102 - HB VAL 99 8.58 +/- 0.97 5.410% * 0.5511% (0.02 0.02 0.02) = 2.708% HN GLN 102 - HG3 MET 126 20.70 +/- 5.63 0.301% * 4.8990% (0.18 0.02 0.02) = 1.339% HN PHE 21 - HB2 LYS+ 113 12.57 +/- 1.47 0.482% * 2.1608% (0.08 0.02 0.02) = 0.946% HN GLN 102 - HG2 MET 126 20.41 +/- 5.87 0.363% * 1.9041% (0.07 0.02 0.02) = 0.628% HN THR 96 - HG3 MET 126 22.84 +/- 3.42 0.020% * 17.6200% (0.64 0.02 0.02) = 0.314% HN ARG+ 22 - HB2 LYS+ 113 14.74 +/- 1.88 0.195% * 1.7495% (0.06 0.02 0.02) = 0.309% HN THR 96 - HG2 MET 126 22.59 +/- 3.45 0.021% * 6.8485% (0.25 0.02 0.02) = 0.133% HN GLN 102 - HB2 LYS+ 113 15.05 +/- 2.53 0.230% * 0.5364% (0.02 0.02 0.02) = 0.112% HN ARG+ 22 - HG3 MET 126 32.57 +/- 6.02 0.005% * 15.9787% (0.58 0.02 0.02) = 0.066% HN PHE 21 - HG3 MET 126 32.60 +/- 4.72 0.003% * 19.7345% (0.72 0.02 0.02) = 0.047% HN MET 97 - HG3 MET 126 25.67 +/- 3.86 0.011% * 3.8537% (0.14 0.02 0.02) = 0.038% HN ARG+ 22 - HG2 MET 126 32.11 +/- 6.26 0.005% * 6.2106% (0.23 0.02 0.02) = 0.029% HN PHE 21 - HG2 MET 126 32.16 +/- 5.00 0.003% * 7.6704% (0.28 0.02 0.02) = 0.021% HN MET 97 - HG2 MET 126 25.31 +/- 4.01 0.013% * 1.4979% (0.05 0.02 0.02) = 0.017% Peak unassigned. Peak 1938 (7.59, 2.01, 33.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1939 (4.71, 2.24, 33.89 ppm): 5 chemical-shift based assignments, quality = 0.0853, support = 0.0114, residual support = 0.0114: HA ASN 119 - HG3 MET 126 20.21 +/- 2.70 64.104% * 12.6943% (0.15 0.02 0.02) = 56.837% kept HA ASN 89 - HG3 MET 126 26.31 +/- 4.26 20.567% * 11.4354% (0.14 0.02 0.02) = 16.427% HA2 GLY 30 - HG3 MET 126 33.19 +/- 4.16 4.803% * 35.6764% (0.42 0.02 0.02) = 11.969% HA PRO 31 - HG3 MET 126 33.08 +/- 4.34 5.249% * 23.2853% (0.28 0.02 0.02) = 8.537% HA THR 61 - HG3 MET 126 37.34 +/- 8.13 5.277% * 16.9086% (0.20 0.02 0.02) = 6.232% Distance limit 5.50 A violated in 20 structures by 14.71 A, eliminated. Peak unassigned. Peak 1940 (4.69, 2.11, 33.83 ppm): 5 chemical-shift based assignments, quality = 0.054, support = 0.0128, residual support = 0.0128: HA TYR 83 - HG3 GLN 102 12.16 +/- 2.48 76.988% * 12.4153% (0.08 0.02 0.02) = 64.141% kept HA ASN 119 - HG3 GLN 102 18.94 +/- 3.35 9.793% * 25.2245% (0.17 0.02 0.02) = 16.576% HA THR 61 - HG3 GLN 102 23.34 +/- 4.10 5.725% * 27.8774% (0.19 0.02 0.02) = 10.709% HA ASN 89 - HG3 GLN 102 22.90 +/- 4.14 3.644% * 24.1816% (0.16 0.02 0.02) = 5.913% HA2 GLY 30 - HG3 GLN 102 21.34 +/- 1.87 3.851% * 10.3012% (0.07 0.02 0.02) = 2.662% Distance limit 5.50 A violated in 19 structures by 6.68 A, eliminated. Peak unassigned. Peak 1944 (2.33, 2.33, 33.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1945 (2.20, 2.16, 33.79 ppm): 4 diagonal assignments: HG2 MET 126 - HG2 MET 126 (0.25) kept HG2 GLN 102 - HG2 GLN 102 (0.18) HB VAL 99 - HB VAL 99 (0.11) HB2 LYS+ 113 - HB2 LYS+ 113 (0.06) Peak 1946 (2.21, 2.23, 33.83 ppm): 4 diagonal assignments: HG3 MET 126 - HG3 MET 126 (0.72) kept HG2 MET 126 - HG2 MET 126 (0.19) HB2 LYS+ 113 - HB2 LYS+ 113 (0.08) HB VAL 99 - HB VAL 99 (0.03) Peak 1949 (1.91, 2.23, 33.79 ppm): 36 chemical-shift based assignments, quality = 0.0416, support = 3.76, residual support = 16.3: T HG2 GLU- 18 - HB2 LYS+ 113 3.64 +/- 0.41 95.500% * 49.9610% (0.04 3.76 16.30) = 99.958% kept HG2 PRO 112 - HB2 LYS+ 113 6.68 +/- 0.70 3.383% * 0.1970% (0.03 0.02 9.77) = 0.014% HB3 CYS 123 - HG3 MET 126 10.55 +/- 1.07 0.217% * 2.3917% (0.37 0.02 0.02) = 0.011% T HB3 GLN 102 - HG3 MET 126 20.09 +/- 6.17 0.063% * 3.8055% (0.60 0.02 0.02) = 0.005% HB3 MET 118 - HB2 LYS+ 113 13.16 +/- 2.73 0.310% * 0.5919% (0.09 0.02 0.02) = 0.004% HB3 CYS 123 - HG2 MET 126 10.66 +/- 1.24 0.196% * 0.7765% (0.12 0.02 0.02) = 0.003% T HB3 GLN 102 - HG2 MET 126 19.79 +/- 6.37 0.076% * 1.2355% (0.19 0.02 0.02) = 0.002% T HB3 GLN 102 - HB2 LYS+ 113 16.20 +/- 3.16 0.055% * 0.6839% (0.11 0.02 0.02) = 0.001% HB2 PRO 116 - HB2 LYS+ 113 11.54 +/- 0.98 0.127% * 0.2417% (0.04 0.02 0.02) = 0.001% HB3 MET 118 - HG3 MET 126 22.59 +/- 3.15 0.004% * 3.2937% (0.52 0.02 0.02) = 0.000% HB ILE 29 - HB2 LYS+ 113 15.83 +/- 1.17 0.019% * 0.4298% (0.07 0.02 0.02) = 0.000% HB3 PRO 35 - HB2 LYS+ 113 18.90 +/- 2.51 0.010% * 0.5416% (0.08 0.02 0.02) = 0.000% HB3 CYS 123 - HB2 LYS+ 113 18.69 +/- 2.39 0.011% * 0.4298% (0.07 0.02 0.02) = 0.000% HG2 PRO 112 - HG3 MET 126 20.58 +/- 2.78 0.004% * 1.0964% (0.17 0.02 0.02) = 0.000% HB3 MET 118 - HG2 MET 126 22.69 +/- 3.41 0.004% * 1.0693% (0.17 0.02 0.02) = 0.000% HB3 PRO 35 - HG3 MET 126 29.55 +/- 6.30 0.001% * 3.0136% (0.47 0.02 0.02) = 0.000% HB2 LEU 23 - HB2 LYS+ 113 19.79 +/- 2.23 0.005% * 0.6147% (0.10 0.02 0.02) = 0.000% HB2 PRO 116 - HG3 MET 126 24.20 +/- 2.72 0.002% * 1.3451% (0.21 0.02 0.02) = 0.000% HB3 PRO 35 - HG2 MET 126 29.14 +/- 6.42 0.002% * 0.9784% (0.15 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 MET 126 20.39 +/- 2.82 0.004% * 0.3559% (0.06 0.02 0.02) = 0.000% T HG2 GLU- 18 - HG3 MET 126 27.01 +/- 3.26 0.001% * 1.4800% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG3 MET 126 37.53 +/- 8.84 0.000% * 3.9345% (0.62 0.02 0.02) = 0.000% HB2 PRO 116 - HG2 MET 126 24.16 +/- 2.55 0.002% * 0.4367% (0.07 0.02 0.02) = 0.000% HB2 LEU 23 - HG3 MET 126 37.53 +/- 6.69 0.000% * 3.4205% (0.54 0.02 0.02) = 0.000% HD3 LYS+ 63 - HB2 LYS+ 113 27.08 +/- 2.49 0.001% * 0.7071% (0.11 0.02 0.02) = 0.000% HB ILE 29 - HG3 MET 126 34.97 +/- 5.12 0.000% * 2.3917% (0.37 0.02 0.02) = 0.000% T HB3 GLU- 56 - HB2 LYS+ 113 28.24 +/- 2.23 0.001% * 0.6355% (0.10 0.02 0.02) = 0.000% T HG2 GLU- 18 - HG2 MET 126 26.68 +/- 3.53 0.001% * 0.4805% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 63 - HG2 MET 126 37.00 +/- 9.17 0.000% * 1.2774% (0.20 0.02 0.02) = 0.000% HB3 GLU- 54 - HB2 LYS+ 113 28.38 +/- 1.96 0.000% * 0.6704% (0.10 0.02 0.02) = 0.000% T HB3 GLU- 56 - HG3 MET 126 43.43 +/- 6.89 0.000% * 3.5365% (0.55 0.02 0.02) = 0.000% HB2 LEU 23 - HG2 MET 126 37.05 +/- 6.93 0.000% * 1.1105% (0.17 0.02 0.02) = 0.000% HB3 GLU- 54 - HG3 MET 126 45.48 +/- 7.54 0.000% * 3.7302% (0.58 0.02 0.02) = 0.000% HB ILE 29 - HG2 MET 126 34.48 +/- 5.45 0.000% * 0.7765% (0.12 0.02 0.02) = 0.000% T HB3 GLU- 56 - HG2 MET 126 42.89 +/- 7.17 0.000% * 1.1481% (0.18 0.02 0.02) = 0.000% HB3 GLU- 54 - HG2 MET 126 44.96 +/- 7.85 0.000% * 1.2110% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1951 (1.85, 0.68, 33.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1952 (0.73, 2.01, 33.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1954 (3.70, 1.67, 33.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1958 (8.35, 1.80, 33.11 ppm): 42 chemical-shift based assignments, quality = 0.256, support = 3.18, residual support = 9.11: HN GLU- 109 - HB3 LYS+ 108 2.98 +/- 0.88 56.125% * 86.0895% (0.26 3.18 9.12) = 99.809% kept O HN LYS+ 108 - HB3 LYS+ 108 3.59 +/- 0.30 14.822% * 0.4516% (0.21 0.02 24.41) = 0.138% HN GLY 114 - HB3 LYS+ 113 3.61 +/- 0.86 28.758% * 0.0863% (0.04 0.02 2.08) = 0.051% HN GLU- 50 - HB3 LYS+ 44 10.10 +/- 1.73 0.043% * 1.1138% (0.53 0.02 0.02) = 0.001% HN GLY 71 - HB3 LYS+ 44 11.36 +/- 1.35 0.014% * 0.9058% (0.43 0.02 0.02) = 0.000% HN GLU- 50 - HB2 PRO 59 11.31 +/- 2.37 0.098% * 0.0530% (0.03 0.02 0.02) = 0.000% HN GLY 114 - HB2 LYS+ 117 10.51 +/- 1.90 0.059% * 0.0635% (0.03 0.02 0.02) = 0.000% HN ALA 103 - HB3 LYS+ 108 13.63 +/- 1.54 0.007% * 0.5359% (0.25 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 117 10.66 +/- 1.79 0.039% * 0.0635% (0.03 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 113 14.39 +/- 1.81 0.005% * 0.3876% (0.18 0.02 0.02) = 0.000% HN ALA 103 - HB3 LYS+ 113 15.26 +/- 1.50 0.004% * 0.3842% (0.18 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 LYS+ 117 18.47 +/- 4.62 0.004% * 0.2381% (0.11 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 LYS+ 117 17.97 +/- 4.39 0.004% * 0.2381% (0.11 0.02 0.02) = 0.000% HN GLU- 109 - HB2 LYS+ 117 17.65 +/- 4.17 0.003% * 0.2851% (0.14 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 LYS+ 113 15.80 +/- 1.67 0.002% * 0.3238% (0.15 0.02 0.02) = 0.000% HN ALA 103 - HB3 LYS+ 44 19.88 +/- 1.97 0.000% * 1.7065% (0.81 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 117 17.24 +/- 3.79 0.002% * 0.2851% (0.14 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 44 16.94 +/- 1.92 0.001% * 0.2657% (0.13 0.02 0.02) = 0.000% HN GLY 71 - HB3 LYS+ 108 22.67 +/- 4.45 0.001% * 0.2845% (0.13 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 108 15.59 +/- 1.70 0.002% * 0.1204% (0.06 0.02 0.02) = 0.000% HN GLU- 109 - HB3 LYS+ 44 26.03 +/- 4.18 0.000% * 1.7217% (0.82 0.02 0.02) = 0.000% HN ALA 103 - HB3 LYS+ 117 18.89 +/- 2.45 0.001% * 0.2826% (0.13 0.02 0.02) = 0.000% HN GLY 71 - HB3 LYS+ 113 18.04 +/- 1.82 0.001% * 0.2039% (0.10 0.02 0.02) = 0.000% HN ALA 103 - HB2 LYS+ 117 19.21 +/- 2.58 0.001% * 0.2826% (0.13 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 LYS+ 44 26.31 +/- 3.70 0.000% * 1.4381% (0.68 0.02 0.02) = 0.000% HN GLY 114 - HB3 LYS+ 44 21.21 +/- 1.21 0.000% * 0.3833% (0.18 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 113 19.21 +/- 2.93 0.001% * 0.0598% (0.03 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 108 20.33 +/- 3.03 0.001% * 0.0834% (0.04 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 113 24.64 +/- 2.31 0.000% * 0.2508% (0.12 0.02 0.02) = 0.000% HN GLY 71 - HB3 LYS+ 117 25.95 +/- 3.73 0.000% * 0.1500% (0.07 0.02 0.02) = 0.000% HN GLY 71 - HB2 PRO 59 21.25 +/- 2.91 0.000% * 0.0431% (0.02 0.02 0.02) = 0.000% HN GLY 71 - HB2 LYS+ 117 26.07 +/- 3.63 0.000% * 0.1500% (0.07 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 108 34.36 +/- 5.39 0.000% * 0.3498% (0.17 0.02 0.02) = 0.000% HN ASN 76 - HB3 LYS+ 117 24.12 +/- 3.60 0.000% * 0.0440% (0.02 0.02 0.02) = 0.000% HN ASN 76 - HB2 LYS+ 117 24.31 +/- 3.30 0.000% * 0.0440% (0.02 0.02 0.02) = 0.000% HN ALA 103 - HB2 PRO 59 28.70 +/- 4.17 0.000% * 0.0811% (0.04 0.02 0.02) = 0.000% HN GLU- 50 - HB2 LYS+ 117 35.37 +/- 2.56 0.000% * 0.1844% (0.09 0.02 0.02) = 0.000% HN GLU- 109 - HB2 PRO 59 34.62 +/- 6.24 0.000% * 0.0819% (0.04 0.02 0.02) = 0.000% HN GLU- 50 - HB3 LYS+ 117 35.57 +/- 2.61 0.000% * 0.1844% (0.09 0.02 0.02) = 0.000% HN ASN 76 - HB2 PRO 59 24.61 +/- 3.55 0.000% * 0.0126% (0.01 0.02 0.02) = 0.000% HN LYS+ 108 - HB2 PRO 59 34.77 +/- 6.16 0.000% * 0.0684% (0.03 0.02 0.02) = 0.000% HN GLY 114 - HB2 PRO 59 30.93 +/- 2.75 0.000% * 0.0182% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1959 (8.33, 1.71, 33.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1960 (8.27, 1.69, 33.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1961 (8.24, 2.03, 33.03 ppm): 27 chemical-shift based assignments, quality = 0.433, support = 3.32, residual support = 2.37: HN THR 106 - HB3 LYS+ 110 3.90 +/- 1.14 21.270% * 87.9783% (0.44 3.34 2.39) = 99.185% kept O HN VAL 105 - HB VAL 105 2.74 +/- 0.44 54.578% * 0.1767% (0.15 0.02 14.44) = 0.511% HN THR 106 - HB VAL 105 3.95 +/- 0.61 12.146% * 0.2261% (0.19 0.02 20.62) = 0.146% HN GLU- 45 - HB2 LYS+ 44 3.77 +/- 0.45 8.644% * 0.1485% (0.12 0.02 12.47) = 0.068% HN LEU 67 - HB2 LYS+ 44 5.11 +/- 0.49 1.512% * 0.6612% (0.55 0.02 0.86) = 0.053% HN VAL 105 - HB3 LYS+ 110 5.43 +/- 0.92 1.199% * 0.4114% (0.34 0.02 2.63) = 0.026% HN VAL 94 - HB VAL 105 8.42 +/- 2.29 0.394% * 0.1927% (0.16 0.02 0.02) = 0.004% HN SER 49 - HB2 LYS+ 44 7.98 +/- 0.60 0.078% * 0.6310% (0.52 0.02 0.02) = 0.003% HN VAL 94 - HB3 LYS+ 110 9.75 +/- 2.09 0.089% * 0.4486% (0.37 0.02 0.02) = 0.002% HN ASP- 115 - HB3 LYS+ 110 12.18 +/- 2.33 0.048% * 0.4486% (0.37 0.02 0.02) = 0.001% HN GLY 58 - HB2 LYS+ 44 10.19 +/- 0.62 0.017% * 0.6656% (0.55 0.02 0.02) = 0.001% HN ASP- 115 - HB VAL 105 11.87 +/- 2.87 0.018% * 0.1927% (0.16 0.02 0.02) = 0.000% HN LYS+ 81 - HB VAL 105 15.69 +/- 3.07 0.003% * 0.4259% (0.35 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LYS+ 110 18.26 +/- 2.76 0.001% * 0.9918% (0.82 0.02 0.02) = 0.000% HN LEU 67 - HB3 LYS+ 110 20.16 +/- 2.74 0.000% * 0.9918% (0.82 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LYS+ 44 19.24 +/- 2.34 0.001% * 0.6612% (0.55 0.02 0.02) = 0.000% HN LEU 67 - HB VAL 105 18.95 +/- 2.73 0.001% * 0.4259% (0.35 0.02 0.02) = 0.000% HN VAL 105 - HB2 LYS+ 44 20.47 +/- 2.09 0.000% * 0.2743% (0.23 0.02 0.02) = 0.000% HN THR 106 - HB2 LYS+ 44 23.01 +/- 3.04 0.000% * 0.3510% (0.29 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 110 28.08 +/- 3.54 0.000% * 0.9466% (0.79 0.02 0.02) = 0.000% HN VAL 94 - HB2 LYS+ 44 22.29 +/- 1.24 0.000% * 0.2991% (0.25 0.02 0.02) = 0.000% HN GLY 58 - HB3 LYS+ 110 30.42 +/- 4.21 0.000% * 0.9984% (0.83 0.02 0.02) = 0.000% HN ASP- 115 - HB2 LYS+ 44 23.24 +/- 1.39 0.000% * 0.2991% (0.25 0.02 0.02) = 0.000% HN GLU- 45 - HB3 LYS+ 110 25.31 +/- 3.14 0.000% * 0.2228% (0.18 0.02 0.02) = 0.000% HN SER 49 - HB VAL 105 27.72 +/- 2.76 0.000% * 0.4065% (0.34 0.02 0.02) = 0.000% HN GLY 58 - HB VAL 105 30.06 +/- 3.62 0.000% * 0.4288% (0.36 0.02 0.02) = 0.000% HN GLU- 45 - HB VAL 105 24.54 +/- 2.66 0.000% * 0.0957% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1963 (4.26, 1.79, 33.17 ppm): 42 chemical-shift based assignments, quality = 0.231, support = 3.92, residual support = 24.4: O HA LYS+ 108 - HB3 LYS+ 108 2.82 +/- 0.22 89.136% * 76.6993% (0.23 3.93 24.41) = 99.931% kept HA SER 85 - HB3 LYS+ 113 9.58 +/- 3.03 4.996% * 0.3568% (0.21 0.02 0.02) = 0.026% HA2 GLY 114 - HB3 LYS+ 113 5.09 +/- 0.70 3.791% * 0.4263% (0.25 0.02 2.08) = 0.024% HA VAL 65 - HB3 LYS+ 44 7.42 +/- 0.82 0.463% * 1.1837% (0.70 0.02 0.02) = 0.008% HA ARG+ 84 - HB3 LYS+ 113 11.84 +/- 3.13 0.676% * 0.4104% (0.24 0.02 0.02) = 0.004% HD3 PRO 59 - HB3 LYS+ 44 10.04 +/- 1.75 0.256% * 1.0735% (0.63 0.02 0.02) = 0.004% HA THR 106 - HB3 LYS+ 108 7.17 +/- 0.74 0.533% * 0.1606% (0.09 0.02 0.02) = 0.001% HA GLU- 56 - HB3 LYS+ 44 11.41 +/- 1.67 0.039% * 1.3984% (0.83 0.02 0.02) = 0.001% HA PRO 59 - HB3 LYS+ 44 10.45 +/- 1.36 0.050% * 0.8370% (0.49 0.02 0.02) = 0.001% HA GLU- 75 - HB3 LYS+ 44 16.09 +/- 1.56 0.003% * 1.4750% (0.87 0.02 0.02) = 0.000% HA PRO 52 - HB3 LYS+ 44 15.73 +/- 1.12 0.004% * 1.0735% (0.63 0.02 0.02) = 0.000% HA ALA 91 - HB3 LYS+ 113 14.39 +/- 1.74 0.008% * 0.3375% (0.20 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 LYS+ 108 16.48 +/- 1.92 0.004% * 0.5587% (0.33 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 LYS+ 44 18.17 +/- 1.62 0.002% * 1.2348% (0.73 0.02 0.02) = 0.000% HA GLU- 75 - HB3 LYS+ 113 17.99 +/- 2.88 0.003% * 0.4903% (0.29 0.02 0.02) = 0.000% HA THR 106 - HB3 LYS+ 113 14.36 +/- 2.00 0.010% * 0.1225% (0.07 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 LYS+ 113 16.22 +/- 1.97 0.004% * 0.2980% (0.18 0.02 0.02) = 0.000% HA ALA 91 - HB3 LYS+ 108 19.26 +/- 3.05 0.002% * 0.4424% (0.26 0.02 0.02) = 0.000% HA SER 85 - HB3 LYS+ 44 20.38 +/- 1.48 0.001% * 1.0735% (0.63 0.02 0.02) = 0.000% HA GLU- 54 - HB3 LYS+ 44 16.45 +/- 1.19 0.003% * 0.2589% (0.15 0.02 0.02) = 0.000% HA LEU 90 - HB3 LYS+ 113 13.88 +/- 1.85 0.010% * 0.0758% (0.04 0.02 0.02) = 0.000% HA GLU- 75 - HB3 LYS+ 108 19.37 +/- 2.12 0.001% * 0.6426% (0.38 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 LYS+ 44 22.15 +/- 1.20 0.000% * 1.2823% (0.76 0.02 0.02) = 0.000% HA SER 85 - HB3 LYS+ 108 19.74 +/- 1.89 0.001% * 0.4677% (0.28 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 LYS+ 108 21.36 +/- 2.13 0.001% * 0.5380% (0.32 0.02 0.02) = 0.000% HA VAL 65 - HB3 LYS+ 113 22.65 +/- 2.41 0.001% * 0.3935% (0.23 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 LYS+ 44 27.15 +/- 4.22 0.000% * 0.8966% (0.53 0.02 0.02) = 0.000% HA THR 106 - HB3 LYS+ 44 23.84 +/- 3.26 0.000% * 0.3686% (0.22 0.02 0.02) = 0.000% HA LEU 90 - HB3 LYS+ 108 20.63 +/- 3.41 0.002% * 0.0994% (0.06 0.02 0.02) = 0.000% HA PRO 59 - HB3 LYS+ 108 35.04 +/- 6.57 0.000% * 0.3646% (0.22 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LYS+ 108 34.85 +/- 6.39 0.000% * 0.4677% (0.28 0.02 0.02) = 0.000% HA ALA 91 - HB3 LYS+ 44 29.72 +/- 1.48 0.000% * 1.0155% (0.60 0.02 0.02) = 0.000% HA VAL 65 - HB3 LYS+ 108 28.91 +/- 3.49 0.000% * 0.5157% (0.30 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 LYS+ 113 27.53 +/- 2.64 0.000% * 0.3568% (0.21 0.02 0.02) = 0.000% HA GLU- 56 - HB3 LYS+ 113 27.90 +/- 1.93 0.000% * 0.4648% (0.27 0.02 0.02) = 0.000% HA GLU- 56 - HB3 LYS+ 108 36.25 +/- 5.34 0.000% * 0.6093% (0.36 0.02 0.02) = 0.000% HA PRO 52 - HB3 LYS+ 113 29.60 +/- 2.61 0.000% * 0.3568% (0.21 0.02 0.02) = 0.000% HA PRO 59 - HB3 LYS+ 113 28.21 +/- 2.14 0.000% * 0.2782% (0.16 0.02 0.02) = 0.000% HA LEU 90 - HB3 LYS+ 44 29.60 +/- 2.20 0.000% * 0.2281% (0.13 0.02 0.02) = 0.000% HA PRO 52 - HB3 LYS+ 108 39.30 +/- 5.65 0.000% * 0.4677% (0.28 0.02 0.02) = 0.000% HA GLU- 54 - HB3 LYS+ 113 30.43 +/- 2.12 0.000% * 0.0861% (0.05 0.02 0.02) = 0.000% HA GLU- 54 - HB3 LYS+ 108 39.19 +/- 6.07 0.000% * 0.1128% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1965 (4.12, 2.03, 33.02 ppm): 27 chemical-shift based assignments, quality = 0.278, support = 2.75, residual support = 14.0: O HA LYS+ 44 - HB2 LYS+ 44 2.58 +/- 0.24 44.348% * 80.8222% (0.28 2.77 14.14) = 99.263% kept O HA VAL 105 - HB VAL 105 2.62 +/- 0.25 40.192% * 0.2501% (0.12 0.02 14.44) = 0.278% HB THR 106 - HB3 LYS+ 110 5.21 +/- 1.53 5.676% * 1.6385% (0.79 0.02 2.39) = 0.258% T HA VAL 105 - HB3 LYS+ 110 4.02 +/- 0.94 9.294% * 0.7511% (0.36 0.02 2.63) = 0.193% HB THR 106 - HB VAL 105 6.12 +/- 0.77 0.403% * 0.5456% (0.26 0.02 20.62) = 0.006% HA THR 46 - HB2 LYS+ 44 8.25 +/- 0.32 0.043% * 0.7195% (0.35 0.02 2.97) = 0.001% HD2 PRO 59 - HB2 LYS+ 44 10.29 +/- 1.32 0.020% * 0.9086% (0.44 0.02 0.02) = 0.001% HA2 GLY 71 - HB2 LYS+ 44 11.76 +/- 1.99 0.009% * 0.7195% (0.35 0.02 0.02) = 0.000% HA ALA 70 - HB2 LYS+ 44 11.84 +/- 1.17 0.006% * 0.1616% (0.08 0.02 0.02) = 0.000% HA ALA 70 - HB3 LYS+ 110 17.36 +/- 3.49 0.002% * 0.2819% (0.14 0.02 0.02) = 0.000% HA ARG+ 53 - HB2 LYS+ 44 17.63 +/- 1.98 0.001% * 1.0108% (0.49 0.02 0.02) = 0.000% HA2 GLY 71 - HB3 LYS+ 110 20.78 +/- 3.29 0.000% * 1.2550% (0.60 0.02 0.02) = 0.000% HB2 SER 88 - HB3 LYS+ 110 19.89 +/- 2.78 0.000% * 0.8191% (0.39 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 LYS+ 110 22.80 +/- 3.24 0.000% * 1.0178% (0.49 0.02 0.02) = 0.000% HA ALA 70 - HB VAL 105 15.76 +/- 2.96 0.002% * 0.0939% (0.05 0.02 0.02) = 0.000% HD2 PRO 59 - HB3 LYS+ 110 30.11 +/- 4.59 0.000% * 1.5848% (0.76 0.02 0.02) = 0.000% HA2 GLY 71 - HB VAL 105 19.01 +/- 2.59 0.000% * 0.4179% (0.20 0.02 0.02) = 0.000% HB THR 106 - HB2 LYS+ 44 24.18 +/- 3.58 0.000% * 0.9394% (0.45 0.02 0.02) = 0.000% HB2 SER 88 - HB VAL 105 18.42 +/- 2.16 0.001% * 0.2728% (0.13 0.02 0.02) = 0.000% T HA VAL 105 - HB2 LYS+ 44 21.61 +/- 2.71 0.000% * 0.4306% (0.21 0.02 0.02) = 0.000% HA THR 46 - HB3 LYS+ 110 27.77 +/- 3.41 0.000% * 1.2550% (0.60 0.02 0.02) = 0.000% HA LYS+ 44 - HB VAL 105 22.16 +/- 2.76 0.000% * 0.3389% (0.16 0.02 0.02) = 0.000% HD2 PRO 59 - HB VAL 105 29.66 +/- 4.31 0.000% * 0.5277% (0.25 0.02 0.02) = 0.000% HA ARG+ 53 - HB3 LYS+ 110 35.32 +/- 4.68 0.000% * 1.7632% (0.85 0.02 0.02) = 0.000% HA THR 46 - HB VAL 105 27.29 +/- 2.68 0.000% * 0.4179% (0.20 0.02 0.02) = 0.000% HB2 SER 88 - HB2 LYS+ 44 27.50 +/- 2.21 0.000% * 0.4696% (0.23 0.02 0.02) = 0.000% HA ARG+ 53 - HB VAL 105 35.39 +/- 3.41 0.000% * 0.5871% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1972 (2.10, 2.09, 32.97 ppm): 3 diagonal assignments: HB2 LYS+ 110 - HB2 LYS+ 110 (0.80) kept HB VAL 87 - HB VAL 87 (0.52) HB VAL 125 - HB VAL 125 (0.28) Peak 1974 (2.04, 2.03, 33.01 ppm): 2 diagonal assignments: HB3 LYS+ 110 - HB3 LYS+ 110 (0.80) kept HB2 LYS+ 44 - HB2 LYS+ 44 (0.27) Peak 1988 (1.78, 1.79, 33.13 ppm): 3 diagonal assignments: HB3 LYS+ 44 - HB3 LYS+ 44 (0.34) kept HB3 LYS+ 108 - HB3 LYS+ 108 (0.17) HB3 LYS+ 113 - HB3 LYS+ 113 (0.13) Peak 1992 (1.63, 2.03, 32.94 ppm): 33 chemical-shift based assignments, quality = 0.188, support = 2.03, residual support = 10.3: O HG3 LYS+ 110 - HB3 LYS+ 110 2.55 +/- 0.22 50.559% * 55.6817% (0.27 2.91 14.69) = 69.916% kept O HG2 LYS+ 110 - HB3 LYS+ 110 2.71 +/- 0.28 37.869% * 31.8975% (0.30 1.50 14.69) = 29.999% HB2 LEU 67 - HB2 LYS+ 44 4.09 +/- 0.93 7.027% * 0.4002% (0.28 0.02 0.86) = 0.070% HG2 LYS+ 110 - HB VAL 105 5.91 +/- 1.45 1.935% * 0.0822% (0.06 0.02 2.63) = 0.004% HG3 LYS+ 110 - HB VAL 105 5.72 +/- 1.55 1.882% * 0.0740% (0.05 0.02 2.63) = 0.003% HB3 ARG+ 22 - HB3 LYS+ 110 19.92 +/- 5.45 0.158% * 0.7250% (0.51 0.02 0.02) = 0.003% HG12 ILE 101 - HB VAL 105 10.60 +/- 4.01 0.380% * 0.2458% (0.17 0.02 0.02) = 0.002% T HG12 ILE 101 - HB3 LYS+ 110 11.94 +/- 3.67 0.026% * 1.2720% (0.89 0.02 0.02) = 0.001% HG LEU 23 - HB2 LYS+ 44 7.80 +/- 0.87 0.072% * 0.4184% (0.29 0.02 0.02) = 0.001% HB ILE 100 - HB3 LYS+ 110 14.73 +/- 3.16 0.010% * 1.2720% (0.89 0.02 0.02) = 0.000% HB ILE 100 - HB2 LYS+ 44 12.11 +/- 2.00 0.012% * 0.4002% (0.28 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB2 LYS+ 44 10.81 +/- 0.95 0.011% * 0.2281% (0.16 0.02 0.02) = 0.000% HB3 MET 97 - HB3 LYS+ 110 14.06 +/- 2.29 0.003% * 0.6178% (0.43 0.02 0.02) = 0.000% HB ILE 100 - HB VAL 105 13.32 +/- 2.72 0.006% * 0.2458% (0.17 0.02 0.02) = 0.000% HB3 MET 97 - HB2 LYS+ 44 11.24 +/- 0.73 0.007% * 0.1944% (0.14 0.02 0.02) = 0.000% HB3 LEU 17 - HB3 LYS+ 110 12.45 +/- 1.57 0.005% * 0.2413% (0.17 0.02 0.02) = 0.000% HG LEU 23 - HB3 LYS+ 110 24.26 +/- 4.56 0.001% * 1.3298% (0.93 0.02 0.02) = 0.000% T HG12 ILE 101 - HB2 LYS+ 44 14.53 +/- 2.01 0.002% * 0.4002% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 105 15.96 +/- 3.83 0.004% * 0.1723% (0.12 0.02 0.02) = 0.000% HB3 LEU 17 - HB VAL 105 11.37 +/- 2.63 0.015% * 0.0466% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB3 LYS+ 110 18.69 +/- 3.55 0.001% * 0.8914% (0.63 0.02 0.02) = 0.000% HB3 MET 97 - HB VAL 105 13.35 +/- 2.83 0.005% * 0.1194% (0.08 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HB3 LYS+ 110 16.13 +/- 1.86 0.001% * 0.3436% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 LYS+ 44 18.40 +/- 3.97 0.001% * 0.2805% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 84 - HB VAL 105 13.81 +/- 2.02 0.003% * 0.0664% (0.05 0.02 0.02) = 0.000% HB2 LEU 67 - HB3 LYS+ 110 22.34 +/- 2.87 0.000% * 1.2720% (0.89 0.02 0.02) = 0.000% HB3 ARG+ 22 - HB VAL 105 19.86 +/- 4.40 0.001% * 0.1401% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB2 LYS+ 44 23.46 +/- 4.15 0.000% * 0.1338% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB2 LYS+ 44 23.27 +/- 4.09 0.000% * 0.1205% (0.08 0.02 0.02) = 0.000% HB2 LEU 67 - HB VAL 105 21.06 +/- 2.70 0.000% * 0.2458% (0.17 0.02 0.02) = 0.000% T HG3 ARG+ 84 - HB2 LYS+ 44 18.18 +/- 1.96 0.000% * 0.1081% (0.08 0.02 0.02) = 0.000% HB3 LEU 17 - HB2 LYS+ 44 17.52 +/- 1.97 0.001% * 0.0759% (0.05 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 105 24.02 +/- 3.67 0.000% * 0.2570% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1997 (0.92, 2.03, 32.99 ppm): 42 chemical-shift based assignments, quality = 0.118, support = 2.9, residual support = 14.2: O QG2 VAL 105 - HB VAL 105 2.12 +/- 0.02 38.928% * 63.2966% (0.12 2.96 14.44) = 98.216% kept QG2 VAL 105 - HB3 LYS+ 110 3.54 +/- 1.21 11.081% * 1.9159% (0.54 0.02 2.63) = 0.846% O QG1 VAL 105 - HB VAL 105 2.12 +/- 0.02 39.497% * 0.3390% (0.10 0.02 14.44) = 0.534% QG1 VAL 105 - HB3 LYS+ 110 4.51 +/- 1.32 4.336% * 1.5172% (0.43 0.02 2.63) = 0.262% QD1 LEU 67 - HB2 LYS+ 44 4.88 +/- 1.14 2.729% * 0.9507% (0.27 0.02 0.86) = 0.103% QG2 VAL 62 - HB2 LYS+ 44 3.56 +/- 0.63 2.701% * 0.2424% (0.07 0.02 1.04) = 0.026% QG1 VAL 47 - HB2 LYS+ 44 5.76 +/- 1.05 0.177% * 0.8394% (0.24 0.02 2.49) = 0.006% HG13 ILE 68 - HB2 LYS+ 44 6.81 +/- 0.85 0.049% * 1.0577% (0.30 0.02 1.56) = 0.002% QG2 ILE 29 - HB2 LYS+ 44 5.68 +/- 1.34 0.238% * 0.1873% (0.05 0.02 0.02) = 0.002% HG12 ILE 68 - HB2 LYS+ 44 5.62 +/- 1.15 0.233% * 0.1873% (0.05 0.02 1.56) = 0.002% HG12 ILE 29 - HB2 LYS+ 44 8.42 +/- 1.25 0.013% * 0.2739% (0.08 0.02 0.02) = 0.000% QD1 LEU 17 - HB3 LYS+ 110 11.83 +/- 1.45 0.002% * 1.6472% (0.46 0.02 0.02) = 0.000% HG LEU 74 - HB2 LYS+ 44 11.42 +/- 1.14 0.002% * 0.8375% (0.24 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 105 10.67 +/- 1.86 0.004% * 0.3681% (0.10 0.02 0.02) = 0.000% QG2 VAL 73 - HB2 LYS+ 44 12.26 +/- 0.77 0.001% * 1.3357% (0.38 0.02 0.02) = 0.000% QG2 VAL 73 - HB3 LYS+ 110 16.43 +/- 2.30 0.000% * 3.2659% (0.92 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 110 15.56 +/- 2.40 0.000% * 2.0477% (0.58 0.02 0.02) = 0.000% QG2 VAL 87 - HB3 LYS+ 110 15.92 +/- 1.87 0.000% * 2.4574% (0.69 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 105 14.58 +/- 2.54 0.001% * 0.7297% (0.21 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 105 13.76 +/- 2.47 0.001% * 0.4575% (0.13 0.02 0.02) = 0.000% HG13 ILE 68 - HB3 LYS+ 110 17.52 +/- 2.74 0.000% * 2.5862% (0.73 0.02 0.02) = 0.000% QG1 VAL 80 - HB VAL 105 13.28 +/- 2.38 0.002% * 0.1683% (0.05 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 105 14.66 +/- 2.02 0.001% * 0.5491% (0.15 0.02 0.02) = 0.000% QG1 VAL 80 - HB3 LYS+ 110 15.35 +/- 2.34 0.000% * 0.7534% (0.21 0.02 0.02) = 0.000% QG1 VAL 47 - HB3 LYS+ 110 19.75 +/- 3.12 0.000% * 2.0526% (0.58 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 LYS+ 110 18.66 +/- 2.44 0.000% * 2.3246% (0.65 0.02 0.02) = 0.000% HG13 ILE 68 - HB VAL 105 16.66 +/- 2.86 0.000% * 0.5779% (0.16 0.02 0.02) = 0.000% QD1 LEU 17 - HB2 LYS+ 44 15.40 +/- 1.42 0.000% * 0.6737% (0.19 0.02 0.02) = 0.000% HG12 ILE 29 - HB3 LYS+ 110 23.00 +/- 4.21 0.000% * 0.6697% (0.19 0.02 0.02) = 0.000% QG1 VAL 105 - HB2 LYS+ 44 17.83 +/- 2.86 0.000% * 0.6205% (0.17 0.02 0.02) = 0.000% QG2 VAL 105 - HB2 LYS+ 44 18.55 +/- 2.66 0.000% * 0.7836% (0.22 0.02 0.02) = 0.000% QD1 LEU 67 - HB VAL 105 17.43 +/- 2.42 0.000% * 0.5194% (0.15 0.02 0.02) = 0.000% QG1 VAL 80 - HB2 LYS+ 44 15.84 +/- 2.01 0.000% * 0.3081% (0.09 0.02 0.02) = 0.000% HG12 ILE 68 - HB3 LYS+ 110 18.32 +/- 2.92 0.000% * 0.4580% (0.13 0.02 0.02) = 0.000% QG2 ILE 29 - HB3 LYS+ 110 19.03 +/- 2.68 0.000% * 0.4580% (0.13 0.02 0.02) = 0.000% QG2 VAL 87 - HB2 LYS+ 44 21.36 +/- 2.18 0.000% * 1.0050% (0.28 0.02 0.02) = 0.000% QG2 VAL 62 - HB3 LYS+ 110 20.89 +/- 2.76 0.000% * 0.5927% (0.17 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 105 19.48 +/- 2.33 0.000% * 0.4586% (0.13 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 105 17.53 +/- 2.99 0.000% * 0.1023% (0.03 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 105 18.83 +/- 2.57 0.000% * 0.1023% (0.03 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 105 20.26 +/- 2.65 0.000% * 0.1324% (0.04 0.02 0.02) = 0.000% HG12 ILE 29 - HB VAL 105 22.92 +/- 3.42 0.000% * 0.1496% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1998 (8.07, 1.97, 32.89 ppm): 8 chemical-shift based assignments, quality = 0.263, support = 3.08, residual support = 32.1: O HN VAL 122 - HB VAL 122 2.58 +/- 0.42 98.540% * 93.4158% (0.26 3.08 32.06) = 99.974% kept HN CYS 121 - HB VAL 122 6.05 +/- 0.70 0.805% * 1.6424% (0.71 0.02 15.12) = 0.014% HN LYS+ 110 - HB VAL 122 9.70 +/- 2.95 0.637% * 1.6424% (0.71 0.02 0.02) = 0.011% HN MET 118 - HB VAL 122 11.92 +/- 1.58 0.018% * 1.2920% (0.56 0.02 0.02) = 0.000% HN LYS+ 110 - HB3 LYS+ 55 36.35 +/- 4.96 0.000% * 0.6360% (0.28 0.02 0.02) = 0.000% HN CYS 121 - HB3 LYS+ 55 39.57 +/- 2.19 0.000% * 0.6360% (0.28 0.02 0.02) = 0.000% HN MET 118 - HB3 LYS+ 55 40.24 +/- 2.23 0.000% * 0.5003% (0.22 0.02 0.02) = 0.000% HN VAL 122 - HB3 LYS+ 55 38.22 +/- 2.61 0.000% * 0.2350% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1999 (4.67, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2000 (4.53, 1.79, 32.73 ppm): Eliminated by volume filter. No tentative assignment possible. 24 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LEU 17 - HB3 PRO 116 10.66 +/- 0.97 37.840% * 2.1155% (0.25 0.02 0.02) = 24.278% HA LEU 17 - HB2 LYS+ 117 13.41 +/- 1.64 10.255% * 4.8969% (0.57 0.02 0.02) = 15.230% HA LEU 17 - HB3 LYS+ 117 13.64 +/- 1.84 10.202% * 4.7049% (0.55 0.02 0.02) = 14.557% HA LYS+ 55 - HB3 LYS+ 63 13.67 +/- 2.65 15.464% * 2.1064% (0.24 0.02 0.02) = 9.879% HA ALA 103 - HB3 LYS+ 117 17.30 +/- 2.58 2.824% * 7.4861% (0.87 0.02 0.02) = 6.412% HA ALA 103 - HB2 LYS+ 117 17.66 +/- 2.66 2.384% * 7.7916% (0.91 0.02 0.02) = 5.632% HA ALA 103 - HB3 PRO 116 15.97 +/- 2.14 4.887% * 3.3660% (0.39 0.02 0.02) = 4.989% HB THR 46 - HB3 LYS+ 63 14.48 +/- 1.32 6.953% * 2.1064% (0.24 0.02 0.02) = 4.442% HA LYS+ 78 - HB3 LYS+ 63 21.58 +/- 5.35 1.693% * 8.1523% (0.95 0.02 0.02) = 4.186% HA LYS+ 78 - HB3 LYS+ 117 22.97 +/- 4.18 0.947% * 7.4861% (0.87 0.02 0.02) = 2.150% HA LYS+ 78 - HB2 LYS+ 117 23.12 +/- 3.72 0.645% * 7.7916% (0.91 0.02 0.02) = 1.524% HA THR 79 - HB3 LYS+ 117 21.28 +/- 3.26 1.024% * 4.3917% (0.51 0.02 0.02) = 1.364% HA THR 79 - HB3 LYS+ 63 22.70 +/- 4.66 0.794% * 4.7825% (0.56 0.02 0.02) = 1.151% HA THR 79 - HB2 LYS+ 117 21.37 +/- 2.73 0.782% * 4.5709% (0.53 0.02 0.02) = 1.084% HA LYS+ 78 - HB3 PRO 116 20.61 +/- 2.73 0.960% * 3.3660% (0.39 0.02 0.02) = 0.980% HA THR 79 - HB3 PRO 116 18.58 +/- 1.94 1.545% * 1.9747% (0.23 0.02 0.02) = 0.926% HA ALA 103 - HB3 LYS+ 63 25.32 +/- 3.27 0.264% * 8.1523% (0.95 0.02 0.02) = 0.652% HA LEU 17 - HB3 LYS+ 63 24.37 +/- 2.38 0.294% * 5.1236% (0.60 0.02 0.02) = 0.458% HB THR 46 - HB2 LYS+ 117 31.63 +/- 2.49 0.055% * 2.0132% (0.23 0.02 0.02) = 0.034% HB THR 46 - HB3 LYS+ 117 31.75 +/- 2.66 0.055% * 1.9342% (0.22 0.02 0.02) = 0.032% HB THR 46 - HB3 PRO 116 29.24 +/- 2.19 0.092% * 0.8697% (0.10 0.02 0.02) = 0.024% HA LYS+ 55 - HB2 LYS+ 117 40.60 +/- 2.80 0.012% * 2.0132% (0.23 0.02 0.02) = 0.007% HA LYS+ 55 - HB3 LYS+ 117 40.86 +/- 2.84 0.012% * 1.9342% (0.22 0.02 0.02) = 0.007% HA LYS+ 55 - HB3 PRO 116 38.23 +/- 2.26 0.017% * 0.8697% (0.10 0.02 0.02) = 0.005% Peak unassigned. Peak 2001 (4.00, 1.96, 32.85 ppm): 18 chemical-shift based assignments, quality = 0.228, support = 0.0127, residual support = 0.0127: HB THR 95 - HB VAL 122 8.34 +/- 2.91 20.860% * 6.7821% (0.36 0.02 0.02) = 63.453% kept HB3 SER 77 - HB VAL 122 17.00 +/- 5.05 2.281% * 12.4790% (0.66 0.02 0.02) = 12.765% HA1 GLY 92 - HB2 PRO 116 5.34 +/- 1.58 66.784% * 0.4233% (0.02 0.02 0.02) = 12.679% HA1 GLY 92 - HB VAL 122 11.46 +/- 3.26 2.774% * 6.7821% (0.36 0.02 0.02) = 8.439% HB THR 95 - HB2 PRO 116 10.21 +/- 1.56 6.867% * 0.4233% (0.02 0.02 0.02) = 1.304% T HA LYS+ 44 - HB3 LYS+ 55 14.87 +/- 1.36 0.266% * 8.1094% (0.43 0.02 0.02) = 0.966% HB THR 39 - HB3 LYS+ 55 19.77 +/- 2.32 0.047% * 7.5682% (0.40 0.02 0.02) = 0.159% T HA LYS+ 44 - HB VAL 122 24.54 +/- 2.26 0.012% * 13.7820% (0.73 0.02 0.02) = 0.076% HB THR 39 - HB VAL 122 27.01 +/- 3.21 0.008% * 12.8622% (0.68 0.02 0.02) = 0.045% HB THR 38 - HB VAL 122 24.70 +/- 2.32 0.012% * 7.8885% (0.42 0.02 0.02) = 0.041% HB THR 38 - HB3 LYS+ 55 23.92 +/- 2.31 0.015% * 4.6416% (0.25 0.02 0.02) = 0.032% HB3 SER 77 - HB2 PRO 116 21.69 +/- 2.50 0.040% * 0.7789% (0.04 0.02 0.02) = 0.014% HB3 SER 77 - HB3 LYS+ 55 31.45 +/- 3.43 0.004% * 7.3427% (0.39 0.02 0.02) = 0.014% HB THR 95 - HB3 LYS+ 55 32.12 +/- 2.02 0.003% * 3.9907% (0.21 0.02 0.02) = 0.005% T HA LYS+ 44 - HB2 PRO 116 25.62 +/- 1.39 0.010% * 0.8602% (0.05 0.02 0.02) = 0.004% HB THR 38 - HB2 PRO 116 26.24 +/- 3.71 0.012% * 0.4924% (0.03 0.02 0.02) = 0.003% HB THR 39 - HB2 PRO 116 29.30 +/- 2.92 0.004% * 0.8028% (0.04 0.02 0.02) = 0.002% HA1 GLY 92 - HB3 LYS+ 55 39.36 +/- 1.88 0.001% * 3.9907% (0.21 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 17 structures by 3.05 A, eliminated. Peak unassigned. Peak 2018 (1.75, 2.03, 32.81 ppm): Eliminated by volume filter. No tentative assignment possible. 20 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB VAL 94 - HB2 PRO 112 6.20 +/- 1.49 27.778% * 3.1080% (0.12 0.02 2.97) = 35.044% HB VAL 94 - HB3 PRO 112 6.25 +/- 1.44 27.890% * 2.9713% (0.12 0.02 2.97) = 33.637% T HB3 GLU- 18 - HB2 PRO 112 7.05 +/- 2.32 24.446% * 1.4059% (0.06 0.02 0.02) = 13.950% T HB3 GLU- 18 - HB3 PRO 112 7.31 +/- 2.25 17.355% * 1.3440% (0.05 0.02 0.02) = 9.468% HB VAL 94 - HB3 LYS+ 110 11.17 +/- 1.56 0.619% * 18.8911% (0.75 0.02 0.02) = 4.746% T HB3 GLU- 18 - HB3 LYS+ 110 13.20 +/- 1.81 0.277% * 8.5451% (0.34 0.02 0.02) = 0.959% HB3 ARG+ 53 - HB VAL 62 13.56 +/- 2.05 0.552% * 2.6757% (0.11 0.02 0.02) = 0.600% T HB2 ARG+ 84 - HB3 LYS+ 110 16.57 +/- 1.95 0.062% * 18.0298% (0.72 0.02 0.02) = 0.457% T HB2 ARG+ 84 - HB2 PRO 112 12.27 +/- 1.99 0.347% * 2.9663% (0.12 0.02 0.02) = 0.418% T HB2 ARG+ 84 - HB3 PRO 112 12.51 +/- 1.97 0.325% * 2.8358% (0.11 0.02 0.02) = 0.374% HB3 GLU- 50 - HB VAL 62 12.11 +/- 1.21 0.303% * 2.2399% (0.09 0.02 0.02) = 0.276% T HB2 ARG+ 84 - HB VAL 62 22.21 +/- 2.92 0.013% * 5.6456% (0.22 0.02 0.02) = 0.029% T HB3 GLU- 18 - HB VAL 62 19.88 +/- 1.74 0.017% * 2.6757% (0.11 0.02 0.02) = 0.018% HB VAL 94 - HB VAL 62 24.76 +/- 1.98 0.005% * 5.9153% (0.24 0.02 0.02) = 0.011% HB3 GLU- 50 - HB3 LYS+ 110 30.90 +/- 5.29 0.002% * 7.1534% (0.28 0.02 0.02) = 0.006% HB3 ARG+ 53 - HB3 LYS+ 110 33.13 +/- 4.62 0.001% * 8.5451% (0.34 0.02 0.02) = 0.003% HB3 GLU- 50 - HB2 PRO 112 27.22 +/- 4.06 0.003% * 1.1769% (0.05 0.02 0.02) = 0.002% HB3 GLU- 50 - HB3 PRO 112 27.43 +/- 4.17 0.003% * 1.1251% (0.04 0.02 0.02) = 0.001% HB3 ARG+ 53 - HB2 PRO 112 29.80 +/- 3.29 0.001% * 1.4059% (0.06 0.02 0.02) = 0.001% HB3 ARG+ 53 - HB3 PRO 112 29.95 +/- 3.45 0.001% * 1.3440% (0.05 0.02 0.02) = 0.001% Peak unassigned. Peak 2019 (1.61, 2.12, 32.96 ppm): 30 chemical-shift based assignments, quality = 0.144, support = 2.01, residual support = 9.96: O HG2 LYS+ 110 - HB2 LYS+ 110 2.73 +/- 0.22 50.617% * 62.4531% (0.21 2.96 14.69) = 67.809% kept O HG3 LYS+ 110 - HB2 LYS+ 110 2.75 +/- 0.28 49.236% * 30.4792% (0.21 1.46 14.69) = 32.190% HB3 LEU 17 - HB VAL 87 11.15 +/- 1.97 0.026% * 0.4641% (0.23 0.02 0.02) = 0.000% HB ILE 100 - HB2 LYS+ 110 15.20 +/- 3.59 0.037% * 0.2585% (0.13 0.02 0.02) = 0.000% HG12 ILE 101 - HB2 LYS+ 110 12.63 +/- 3.76 0.024% * 0.2585% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 125 21.02 +/- 9.58 0.027% * 0.1360% (0.07 0.02 0.02) = 0.000% HB3 LEU 17 - HB2 LYS+ 110 13.18 +/- 1.67 0.005% * 0.3822% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB VAL 125 17.07 +/- 4.60 0.009% * 0.1503% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 125 16.78 +/- 4.49 0.007% * 0.1486% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB2 LYS+ 110 18.95 +/- 4.24 0.002% * 0.3412% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 87 19.59 +/- 3.81 0.001% * 0.4144% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB2 LYS+ 110 19.47 +/- 3.72 0.001% * 0.3822% (0.19 0.02 0.02) = 0.000% HG LEU 23 - HB2 LYS+ 110 24.64 +/- 5.31 0.001% * 0.2242% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 110 - HB VAL 87 19.96 +/- 2.50 0.000% * 0.5129% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 87 20.10 +/- 4.33 0.001% * 0.1597% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 78 - HB VAL 87 19.02 +/- 1.80 0.000% * 0.4641% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB VAL 87 20.20 +/- 2.26 0.000% * 0.5072% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB2 LYS+ 110 19.49 +/- 4.11 0.001% * 0.1315% (0.07 0.02 0.02) = 0.000% HB ILE 100 - HB VAL 87 22.44 +/- 3.38 0.000% * 0.3139% (0.16 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 125 18.83 +/- 4.57 0.001% * 0.0920% (0.05 0.02 0.02) = 0.000% HG12 ILE 101 - HB VAL 87 20.77 +/- 3.35 0.000% * 0.3139% (0.16 0.02 0.02) = 0.000% HB2 LEU 67 - HB2 LYS+ 110 22.88 +/- 3.50 0.000% * 0.2585% (0.13 0.02 0.02) = 0.000% HB3 LEU 17 - HB VAL 125 21.32 +/- 3.12 0.000% * 0.1360% (0.07 0.02 0.02) = 0.000% HB ILE 100 - HB VAL 125 21.16 +/- 4.06 0.000% * 0.0920% (0.05 0.02 0.02) = 0.000% HB2 LEU 67 - HB VAL 87 25.44 +/- 2.12 0.000% * 0.3139% (0.16 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 87 26.77 +/- 3.31 0.000% * 0.2723% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 32 - HB VAL 125 27.11 +/- 5.19 0.000% * 0.1214% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 32 - HB VAL 125 27.07 +/- 5.20 0.000% * 0.0468% (0.02 0.02 0.02) = 0.000% HB2 LEU 67 - HB VAL 125 28.24 +/- 4.36 0.000% * 0.0920% (0.05 0.02 0.02) = 0.000% HG LEU 23 - HB VAL 125 33.42 +/- 4.58 0.000% * 0.0798% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2020 (1.53, 2.03, 32.90 ppm): Eliminated by volume filter. No tentative assignment possible. 40 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG LEU 43 - HB2 LYS+ 44 6.63 +/- 0.49 26.999% * 2.3755% (0.15 0.02 5.74) = 38.171% HG13 ILE 29 - HB2 LYS+ 44 8.01 +/- 1.32 11.965% * 1.2526% (0.08 0.02 0.02) = 8.920% HB3 LEU 23 - HB VAL 62 8.27 +/- 1.40 9.513% * 1.4998% (0.09 0.02 0.02) = 8.492% HB3 LEU 23 - HB2 LYS+ 44 9.31 +/- 0.88 4.130% * 2.9404% (0.18 0.02 0.02) = 7.227% HD3 LYS+ 108 - HB3 LYS+ 110 9.38 +/- 1.37 4.263% * 2.5569% (0.16 0.02 0.02) = 6.488% HG3 LYS+ 72 - HB2 LYS+ 44 8.89 +/- 1.53 6.437% * 1.2526% (0.08 0.02 0.02) = 4.799% QG2 VAL 80 - HB3 LYS+ 110 15.66 +/- 2.76 0.402% * 14.5673% (0.91 0.02 0.02) = 3.481% HB2 LYS+ 72 - HB2 LYS+ 44 8.72 +/- 1.18 6.028% * 0.9156% (0.06 0.02 0.02) = 3.285% HG13 ILE 29 - HB VAL 62 8.76 +/- 1.58 8.417% * 0.6389% (0.04 0.02 0.02) = 3.201% QG2 VAL 80 - HB VAL 105 13.49 +/- 2.85 2.061% * 2.5264% (0.16 0.02 0.02) = 3.098% QG2 THR 24 - HB3 LYS+ 110 22.77 +/- 5.35 0.608% * 6.5455% (0.41 0.02 0.02) = 2.368% QG2 THR 24 - HB VAL 62 9.51 +/- 1.71 4.616% * 0.8397% (0.05 0.02 0.02) = 2.307% HG3 LYS+ 72 - HB VAL 62 11.18 +/- 2.74 4.225% * 0.6389% (0.04 0.02 0.02) = 1.607% HG LEU 43 - HB VAL 62 10.85 +/- 1.01 1.670% * 1.2117% (0.08 0.02 0.02) = 1.204% QG2 THR 24 - HB2 LYS+ 44 11.67 +/- 1.37 1.045% * 1.6463% (0.10 0.02 0.02) = 1.024% HB3 LEU 23 - HB3 LYS+ 110 24.69 +/- 4.54 0.087% * 11.6905% (0.73 0.02 0.02) = 0.605% HB2 LYS+ 72 - HB VAL 62 11.61 +/- 2.44 1.964% * 0.4670% (0.03 0.02 0.02) = 0.546% T HG LEU 74 - HB2 LYS+ 44 11.42 +/- 1.14 1.288% * 0.5875% (0.04 0.02 0.02) = 0.451% HD3 LYS+ 108 - HB VAL 105 11.30 +/- 1.65 1.657% * 0.4434% (0.03 0.02 0.02) = 0.437% HB3 LEU 90 - HB3 LYS+ 110 16.34 +/- 2.72 0.176% * 3.6405% (0.23 0.02 0.02) = 0.380% T HG LEU 74 - HB3 LYS+ 110 15.56 +/- 2.40 0.265% * 2.3358% (0.15 0.02 0.02) = 0.369% QG2 VAL 80 - HB2 LYS+ 44 16.26 +/- 1.66 0.160% * 3.6639% (0.23 0.02 0.02) = 0.348% HG13 ILE 29 - HB3 LYS+ 110 23.20 +/- 3.99 0.069% * 4.9801% (0.31 0.02 0.02) = 0.205% HG LEU 43 - HB3 LYS+ 110 22.21 +/- 3.27 0.027% * 9.4446% (0.59 0.02 0.02) = 0.153% T HG LEU 74 - HB VAL 105 13.76 +/- 2.47 0.590% * 0.4051% (0.03 0.02 0.02) = 0.142% HB3 LEU 90 - HB VAL 105 15.45 +/- 2.90 0.343% * 0.6314% (0.04 0.02 0.02) = 0.129% HB2 LYS+ 72 - HB3 LYS+ 110 20.29 +/- 2.83 0.054% * 3.6405% (0.23 0.02 0.02) = 0.116% T HG LEU 74 - HB VAL 62 13.84 +/- 2.33 0.560% * 0.2997% (0.02 0.02 0.02) = 0.100% HG3 LYS+ 72 - HB3 LYS+ 110 21.49 +/- 2.82 0.032% * 4.9801% (0.31 0.02 0.02) = 0.096% QG2 VAL 80 - HB VAL 62 18.30 +/- 2.58 0.081% * 1.8689% (0.12 0.02 0.02) = 0.090% QG2 THR 24 - HB VAL 105 22.74 +/- 4.26 0.061% * 1.1352% (0.07 0.02 0.02) = 0.041% HG LEU 43 - HB VAL 105 21.29 +/- 2.93 0.030% * 1.6380% (0.10 0.02 0.02) = 0.029% HB2 LYS+ 72 - HB VAL 105 18.59 +/- 2.55 0.075% * 0.6314% (0.04 0.02 0.02) = 0.028% HG3 LYS+ 72 - HB VAL 105 19.77 +/- 2.54 0.046% * 0.8637% (0.05 0.02 0.02) = 0.024% HB3 LEU 23 - HB VAL 105 24.58 +/- 3.59 0.018% * 2.0275% (0.13 0.02 0.02) = 0.022% HG13 ILE 29 - HB VAL 105 23.06 +/- 3.11 0.022% * 0.8637% (0.05 0.02 0.02) = 0.011% HD3 LYS+ 108 - HB2 LYS+ 44 28.98 +/- 4.06 0.005% * 0.6431% (0.04 0.02 0.02) = 0.002% HB3 LEU 90 - HB2 LYS+ 44 29.17 +/- 1.95 0.004% * 0.9156% (0.06 0.02 0.02) = 0.002% HD3 LYS+ 108 - HB VAL 62 31.64 +/- 4.23 0.003% * 0.3280% (0.02 0.02 0.02) = 0.001% HB3 LEU 90 - HB VAL 62 32.42 +/- 2.99 0.002% * 0.4670% (0.03 0.02 0.02) = 0.001% Peak unassigned. Peak 2021 (1.45, 1.80, 32.89 ppm): 48 chemical-shift based assignments, quality = 0.185, support = 2.9, residual support = 16.1: HB3 LYS+ 60 - HB2 PRO 59 4.17 +/- 0.74 17.020% * 74.8963% (0.19 2.99 16.59) = 96.853% kept HG LEU 90 - HB2 LYS+ 117 5.24 +/- 2.03 15.320% * 1.4791% (0.56 0.02 0.02) = 1.722% HG LEU 90 - HB3 LYS+ 117 6.00 +/- 1.79 4.826% * 1.5165% (0.58 0.02 0.02) = 0.556% O HD3 LYS+ 44 - HB3 LYS+ 44 3.33 +/- 0.41 40.935% * 0.1478% (0.06 0.02 14.14) = 0.460% HB3 LEU 67 - HB3 LYS+ 44 4.78 +/- 1.33 19.073% * 0.2224% (0.08 0.02 0.86) = 0.322% HB3 LYS+ 60 - HB3 PRO 59 5.74 +/- 0.69 1.950% * 0.3292% (0.13 0.02 16.59) = 0.049% HB3 LYS+ 60 - HB3 LYS+ 63 8.06 +/- 1.36 0.274% * 1.1187% (0.43 0.02 0.02) = 0.023% HD3 LYS+ 44 - HB3 LYS+ 63 9.27 +/- 1.37 0.129% * 0.3484% (0.13 0.02 0.02) = 0.003% HG3 LYS+ 55 - HB3 PRO 59 10.31 +/- 2.31 0.154% * 0.2328% (0.09 0.02 0.02) = 0.003% HG3 LYS+ 55 - HB2 PRO 59 11.36 +/- 2.08 0.057% * 0.3538% (0.13 0.02 0.02) = 0.002% HB3 LEU 67 - HB3 LYS+ 63 12.08 +/- 2.07 0.038% * 0.5244% (0.20 0.02 0.02) = 0.002% HG3 LYS+ 55 - HB3 LYS+ 63 13.53 +/- 2.73 0.018% * 0.7910% (0.30 0.02 0.02) = 0.001% HB3 LYS+ 60 - HB3 LYS+ 44 12.13 +/- 1.76 0.026% * 0.4745% (0.18 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB2 LYS+ 117 20.11 +/- 5.18 0.029% * 0.4252% (0.16 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB2 LYS+ 117 14.27 +/- 1.84 0.009% * 0.8971% (0.34 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB3 LYS+ 117 14.43 +/- 1.85 0.009% * 0.9198% (0.35 0.02 0.02) = 0.001% HG3 LYS+ 108 - HB3 LYS+ 117 19.59 +/- 4.82 0.018% * 0.4359% (0.17 0.02 0.02) = 0.001% HD3 LYS+ 44 - HB2 PRO 59 11.52 +/- 1.48 0.036% * 0.1558% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 PRO 59 11.66 +/- 1.50 0.035% * 0.1025% (0.04 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 44 12.06 +/- 1.37 0.017% * 0.1880% (0.07 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 63 16.39 +/- 2.93 0.005% * 0.4431% (0.17 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 PRO 59 15.29 +/- 2.31 0.007% * 0.2346% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 LYS+ 44 15.46 +/- 1.19 0.005% * 0.3355% (0.13 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 PRO 59 15.58 +/- 2.04 0.006% * 0.1543% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LYS+ 44 20.41 +/- 1.88 0.001% * 0.3118% (0.12 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 117 23.79 +/- 2.57 0.000% * 0.5545% (0.21 0.02 0.02) = 0.000% HG LEU 74 - HB2 LYS+ 117 23.89 +/- 2.46 0.000% * 0.5408% (0.21 0.02 0.02) = 0.000% T HG LEU 74 - HB2 PRO 59 21.22 +/- 2.68 0.001% * 0.1982% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LYS+ 63 27.40 +/- 2.11 0.000% * 0.7351% (0.28 0.02 0.02) = 0.000% T HG LEU 74 - HB3 PRO 59 21.73 +/- 2.71 0.001% * 0.1304% (0.05 0.02 0.02) = 0.000% HB3 LEU 67 - HB3 LYS+ 117 28.43 +/- 2.16 0.000% * 0.6562% (0.25 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 LYS+ 117 28.41 +/- 1.97 0.000% * 0.6400% (0.24 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 44 30.77 +/- 2.84 0.000% * 0.5141% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 LYS+ 117 30.84 +/- 2.70 0.000% * 0.4359% (0.17 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 63 37.15 +/- 3.76 0.000% * 1.2119% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB2 LYS+ 117 30.76 +/- 2.68 0.000% * 0.4252% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB2 PRO 59 29.82 +/- 2.92 0.000% * 0.3288% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 44 28.72 +/- 4.32 0.000% * 0.1478% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB2 LYS+ 117 39.02 +/- 3.67 0.000% * 1.3654% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 LYS+ 117 39.13 +/- 3.31 0.000% * 1.4000% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 PRO 59 29.87 +/- 3.10 0.000% * 0.2163% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 PRO 59 37.49 +/- 7.08 0.000% * 0.1025% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 PRO 59 37.02 +/- 6.77 0.000% * 0.1558% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 63 33.99 +/- 4.46 0.000% * 0.3484% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 LYS+ 117 40.91 +/- 2.87 0.000% * 0.9654% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 LYS+ 117 41.16 +/- 2.97 0.000% * 0.9898% (0.38 0.02 0.02) = 0.000% T HG LEU 90 - HB2 PRO 59 40.49 +/- 4.09 0.000% * 0.5421% (0.21 0.02 0.02) = 0.000% T HG LEU 90 - HB3 PRO 59 40.64 +/- 4.25 0.000% * 0.3567% (0.14 0.02 0.02) = 0.000% Distance limit 5.20 A violated in 1 structures by 0.02 A, kept. Peak 2022 (1.43, 2.03, 32.92 ppm): 30 chemical-shift based assignments, quality = 0.164, support = 0.999, residual support = 14.1: O HD3 LYS+ 44 - HB2 LYS+ 44 2.99 +/- 0.75 97.211% * 49.0932% (0.16 1.00 14.14) = 99.938% kept HG3 LYS+ 108 - HB3 LYS+ 110 8.76 +/- 0.72 0.388% * 4.0521% (0.68 0.02 0.02) = 0.033% QB ALA 42 - HB2 LYS+ 44 6.63 +/- 0.46 1.558% * 0.3182% (0.05 0.02 0.02) = 0.010% HD3 LYS+ 113 - HB3 LYS+ 110 11.97 +/- 1.50 0.073% * 5.5803% (0.93 0.02 0.02) = 0.009% QG2 THR 38 - HB2 LYS+ 44 8.61 +/- 0.54 0.321% * 0.3974% (0.07 0.02 0.02) = 0.003% HG3 LYS+ 108 - HB VAL 105 10.61 +/- 1.75 0.160% * 0.5658% (0.09 0.02 0.02) = 0.002% HB3 LYS+ 60 - HB2 LYS+ 44 12.91 +/- 1.61 0.031% * 1.4167% (0.24 0.02 0.02) = 0.001% T HG LEU 74 - HB2 LYS+ 44 11.42 +/- 1.14 0.082% * 0.4935% (0.08 0.02 0.02) = 0.001% HD3 LYS+ 113 - HB VAL 105 12.91 +/- 2.39 0.051% * 0.7791% (0.13 0.02 0.02) = 0.001% T HG LEU 74 - HB3 LYS+ 110 15.56 +/- 2.40 0.018% * 2.0366% (0.34 0.02 0.02) = 0.001% HG LEU 90 - HB3 LYS+ 110 17.87 +/- 3.06 0.006% * 5.6931% (0.95 0.02 0.02) = 0.001% HG3 LYS+ 55 - HB2 LYS+ 44 16.08 +/- 1.01 0.010% * 1.3795% (0.23 0.02 0.02) = 0.000% T HG LEU 74 - HB VAL 105 13.76 +/- 2.47 0.041% * 0.2844% (0.05 0.02 0.02) = 0.000% QG2 THR 38 - HB3 LYS+ 110 19.90 +/- 3.01 0.005% * 1.6402% (0.27 0.02 0.02) = 0.000% HG LEU 90 - HB VAL 105 16.98 +/- 3.14 0.009% * 0.7949% (0.13 0.02 0.02) = 0.000% QB ALA 37 - HB2 LYS+ 44 13.90 +/- 0.63 0.018% * 0.3974% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB2 LYS+ 44 19.97 +/- 1.65 0.003% * 1.3522% (0.23 0.02 0.02) = 0.000% QB ALA 37 - HB3 LYS+ 110 23.18 +/- 3.69 0.002% * 1.6402% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 LYS+ 110 23.88 +/- 2.79 0.001% * 4.0521% (0.68 0.02 0.02) = 0.000% QB ALA 42 - HB3 LYS+ 110 22.32 +/- 2.73 0.002% * 1.3133% (0.22 0.02 0.02) = 0.000% QG2 THR 38 - HB VAL 105 19.21 +/- 2.70 0.005% * 0.2290% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 LYS+ 110 31.40 +/- 5.55 0.000% * 5.8469% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB VAL 105 22.98 +/- 3.27 0.001% * 0.5658% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 LYS+ 110 35.08 +/- 4.57 0.000% * 5.6931% (0.95 0.02 0.02) = 0.000% HG LEU 90 - HB2 LYS+ 44 30.27 +/- 2.74 0.000% * 1.3795% (0.23 0.02 0.02) = 0.000% QB ALA 37 - HB VAL 105 22.33 +/- 3.34 0.002% * 0.2290% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 LYS+ 44 28.15 +/- 3.93 0.000% * 0.9819% (0.16 0.02 0.02) = 0.000% QB ALA 42 - HB VAL 105 21.61 +/- 2.29 0.002% * 0.1834% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB VAL 105 30.85 +/- 5.12 0.000% * 0.8164% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB VAL 105 34.98 +/- 3.79 0.000% * 0.7949% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2023 (1.25, 2.11, 32.95 ppm): 6 chemical-shift based assignments, quality = 0.238, support = 0.0116, residual support = 0.0116: HG LEU 74 - HB2 LYS+ 110 16.21 +/- 2.79 34.871% * 32.4795% (0.41 0.02 0.02) = 57.772% kept HG2 LYS+ 32 - HB2 LYS+ 110 18.06 +/- 3.85 24.161% * 11.7617% (0.15 0.02 0.02) = 14.495% HG2 LYS+ 32 - HB VAL 87 18.92 +/- 3.39 18.124% * 11.2011% (0.14 0.02 0.02) = 10.355% HG LEU 74 - HB VAL 87 21.52 +/- 1.97 6.357% * 30.9314% (0.39 0.02 0.02) = 10.031% HG LEU 74 - HB VAL 125 21.33 +/- 4.68 13.210% * 10.0037% (0.13 0.02 0.02) = 6.741% HG2 LYS+ 32 - HB VAL 125 26.48 +/- 4.66 3.278% * 3.6226% (0.05 0.02 0.02) = 0.606% Distance limit 5.50 A violated in 20 structures by 10.71 A, eliminated. Peak unassigned. Peak 2026 (0.84, 1.97, 32.87 ppm): 36 chemical-shift based assignments, quality = 0.218, support = 0.0121, residual support = 0.0121: QG1 VAL 94 - HB VAL 122 8.17 +/- 2.82 26.009% * 5.6137% (0.36 0.02 0.02) = 60.552% kept QD1 ILE 29 - HB3 LYS+ 55 10.66 +/- 1.53 5.788% * 3.8486% (0.25 0.02 0.02) = 9.239% HB ILE 101 - HB VAL 122 12.57 +/- 3.23 1.725% * 7.3293% (0.47 0.02 0.02) = 5.243% QD2 LEU 17 - HB VAL 122 10.85 +/- 2.21 2.591% * 3.2933% (0.21 0.02 0.02) = 3.539% T QG1 VAL 94 - HB VAL 105 7.67 +/- 1.97 26.656% * 0.3184% (0.02 0.02 0.02) = 3.520% HG2 LYS+ 117 - HB VAL 122 13.76 +/- 2.44 0.810% * 10.0934% (0.65 0.02 0.02) = 3.391% QD1 LEU 90 - HB VAL 122 13.33 +/- 2.22 1.537% * 3.2933% (0.21 0.02 0.02) = 2.099% HG3 LYS+ 117 - HB VAL 122 14.30 +/- 2.62 0.547% * 8.9124% (0.57 0.02 0.02) = 2.021% QG2 ILE 100 - HB VAL 122 13.00 +/- 2.39 1.499% * 2.9667% (0.19 0.02 0.02) = 1.844% QD2 LEU 90 - HB VAL 122 12.66 +/- 2.19 1.577% * 2.3755% (0.15 0.02 0.02) = 1.554% HB ILE 101 - HB VAL 105 10.90 +/- 2.94 7.229% * 0.4157% (0.03 0.02 0.02) = 1.246% HG2 LYS+ 113 - HB VAL 122 14.84 +/- 2.45 0.430% * 6.4717% (0.41 0.02 0.02) = 1.155% HG3 LYS+ 113 - HB VAL 122 14.58 +/- 2.49 0.579% * 4.3866% (0.28 0.02 0.02) = 1.053% HG LEU 74 - HB VAL 122 15.53 +/- 2.85 0.415% * 4.2395% (0.27 0.02 0.02) = 0.730% HG3 LYS+ 117 - HB VAL 105 15.45 +/- 4.94 3.098% * 0.5055% (0.03 0.02 0.02) = 0.650% HG2 LYS+ 117 - HB VAL 105 15.09 +/- 4.71 2.063% * 0.5725% (0.04 0.02 0.02) = 0.490% QD2 LEU 17 - HB VAL 105 10.21 +/- 2.02 4.744% * 0.1868% (0.01 0.02 0.02) = 0.368% QG2 ILE 100 - HB VAL 105 10.99 +/- 2.18 4.520% * 0.1683% (0.01 0.02 0.02) = 0.315% HG3 LYS+ 113 - HB VAL 105 11.97 +/- 2.88 2.996% * 0.2488% (0.02 0.02 0.02) = 0.309% HG2 LYS+ 113 - HB VAL 105 12.36 +/- 2.49 1.558% * 0.3671% (0.02 0.02 0.02) = 0.237% QD1 ILE 29 - HB VAL 122 22.29 +/- 2.33 0.028% * 9.5692% (0.61 0.02 0.02) = 0.110% QD2 LEU 90 - HB VAL 105 13.97 +/- 2.84 1.759% * 0.1347% (0.01 0.02 0.02) = 0.098% T HG LEU 74 - HB VAL 105 13.76 +/- 2.47 0.943% * 0.2405% (0.02 0.02 0.02) = 0.094% QD1 LEU 90 - HB VAL 105 14.62 +/- 2.85 0.715% * 0.1868% (0.01 0.02 0.02) = 0.055% QG2 ILE 100 - HB3 LYS+ 55 21.40 +/- 3.19 0.055% * 1.1932% (0.08 0.02 0.02) = 0.027% QD1 ILE 29 - HB VAL 105 20.02 +/- 2.89 0.070% * 0.5428% (0.03 0.02 0.02) = 0.016% HB ILE 101 - HB3 LYS+ 55 28.33 +/- 2.70 0.007% * 2.9478% (0.19 0.02 0.02) = 0.009% QD2 LEU 17 - HB3 LYS+ 55 24.70 +/- 1.50 0.015% * 1.3245% (0.08 0.02 0.02) = 0.008% HG LEU 74 - HB3 LYS+ 55 25.60 +/- 2.01 0.012% * 1.7051% (0.11 0.02 0.02) = 0.008% QG1 VAL 94 - HB3 LYS+ 55 28.85 +/- 2.09 0.007% * 2.2578% (0.14 0.02 0.02) = 0.006% HG2 LYS+ 113 - HB3 LYS+ 55 30.96 +/- 2.77 0.005% * 2.6028% (0.17 0.02 0.02) = 0.005% HG3 LYS+ 113 - HB3 LYS+ 55 30.93 +/- 3.10 0.005% * 1.7642% (0.11 0.02 0.02) = 0.004% QD1 LEU 90 - HB3 LYS+ 55 35.38 +/- 3.15 0.002% * 1.3245% (0.08 0.02 0.02) = 0.001% HG2 LYS+ 117 - HB3 LYS+ 55 42.65 +/- 2.78 0.001% * 4.0594% (0.26 0.02 0.02) = 0.001% HG3 LYS+ 117 - HB3 LYS+ 55 42.32 +/- 3.04 0.001% * 3.5844% (0.23 0.02 0.02) = 0.001% QD2 LEU 90 - HB3 LYS+ 55 34.23 +/- 2.74 0.002% * 0.9554% (0.06 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 17 structures by 2.69 A, eliminated. Peak unassigned. Peak 2028 (7.81, 2.13, 32.54 ppm): 5 chemical-shift based assignments, quality = 0.0468, support = 4.22, residual support = 28.4: O HN VAL 87 - HB VAL 87 3.28 +/- 0.58 99.810% * 96.7723% (0.05 4.22 28.40) = 99.998% kept HN ALA 93 - HB VAL 87 10.58 +/- 1.56 0.189% * 1.0964% (0.11 0.02 0.02) = 0.002% HN THR 46 - HB VAL 87 28.13 +/- 3.02 0.001% * 0.4170% (0.04 0.02 0.02) = 0.000% HN LYS+ 63 - HB VAL 87 30.93 +/- 3.13 0.000% * 0.5026% (0.05 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 87 35.56 +/- 3.61 0.000% * 1.2117% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2029 (7.82, 1.95, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.841, support = 4.26, residual support = 19.6: O HN LYS+ 55 - HB3 LYS+ 55 3.58 +/- 0.43 66.468% * 98.3216% (0.84 4.26 19.65) = 99.964% kept HN ALA 93 - HB2 PRO 116 4.95 +/- 0.98 17.912% * 0.1057% (0.19 0.02 0.02) = 0.029% HN VAL 87 - HB2 PRO 116 5.29 +/- 0.99 13.980% * 0.0253% (0.05 0.02 0.02) = 0.005% HN ALA 93 - HB VAL 122 9.49 +/- 3.00 1.051% * 0.0791% (0.14 0.02 0.02) = 0.001% HN LYS+ 63 - HB3 LYS+ 55 13.53 +/- 1.87 0.039% * 0.3932% (0.72 0.02 0.02) = 0.000% HN VAL 87 - HB3 PRO 35 22.35 +/- 6.98 0.445% * 0.0088% (0.02 0.02 0.02) = 0.000% HN VAL 87 - HB VAL 122 14.91 +/- 3.09 0.097% * 0.0189% (0.03 0.02 0.02) = 0.000% HN ALA 93 - HB3 PRO 35 22.77 +/- 4.36 0.006% * 0.0368% (0.07 0.02 0.02) = 0.000% HN LYS+ 63 - HB VAL 122 28.49 +/- 3.37 0.000% * 0.1067% (0.19 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 PRO 35 24.67 +/- 1.54 0.001% * 0.0497% (0.09 0.02 0.02) = 0.000% HN LYS+ 63 - HB2 PRO 116 31.14 +/- 2.44 0.000% * 0.1426% (0.26 0.02 0.02) = 0.000% HN ALA 93 - HB3 LYS+ 55 38.49 +/- 1.92 0.000% * 0.2913% (0.53 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 PRO 35 29.98 +/- 1.98 0.000% * 0.0583% (0.11 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 PRO 116 36.25 +/- 2.48 0.000% * 0.1674% (0.31 0.02 0.02) = 0.000% HN LYS+ 55 - HB VAL 122 36.61 +/- 2.85 0.000% * 0.1252% (0.23 0.02 0.02) = 0.000% HN VAL 87 - HB3 LYS+ 55 36.38 +/- 3.23 0.000% * 0.0696% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2030 (7.84, 1.79, 32.50 ppm): 12 chemical-shift based assignments, quality = 0.527, support = 3.42, residual support = 17.2: O HN LYS+ 63 - HB3 LYS+ 63 2.97 +/- 0.40 99.954% * 97.1104% (0.53 3.42 17.20) = 100.000% kept HN LYS+ 55 - HB3 LYS+ 63 13.50 +/- 2.69 0.044% * 0.1346% (0.12 0.02 0.02) = 0.000% HN THR 38 - HB3 LYS+ 63 21.49 +/- 1.59 0.001% * 0.1191% (0.11 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 PRO 116 32.03 +/- 2.55 0.000% * 0.8696% (0.81 0.02 0.02) = 0.000% HN THR 38 - HB3 PRO 116 27.98 +/- 3.79 0.000% * 0.1823% (0.17 0.02 0.02) = 0.000% HN LYS+ 63 - HB2 LYS+ 117 34.52 +/- 2.99 0.000% * 0.4858% (0.45 0.02 0.02) = 0.000% HN LYS+ 63 - HB3 LYS+ 117 34.61 +/- 2.92 0.000% * 0.4667% (0.43 0.02 0.02) = 0.000% HN THR 38 - HB2 LYS+ 117 30.27 +/- 3.71 0.000% * 0.1019% (0.09 0.02 0.02) = 0.000% HN THR 38 - HB3 LYS+ 117 30.23 +/- 3.70 0.000% * 0.0979% (0.09 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 PRO 116 37.09 +/- 2.22 0.000% * 0.2060% (0.19 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 LYS+ 117 39.44 +/- 2.63 0.000% * 0.1151% (0.11 0.02 0.02) = 0.000% HN LYS+ 55 - HB3 LYS+ 117 39.70 +/- 2.76 0.000% * 0.1106% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2031 (4.16, 2.13, 32.58 ppm): 5 chemical-shift based assignments, quality = 0.063, support = 2.31, residual support = 26.9: HB2 SER 88 - HB VAL 87 4.45 +/- 0.45 99.943% * 96.7991% (0.06 2.31 26.90) = 100.000% kept HA2 GLY 71 - HB VAL 87 24.15 +/- 6.45 0.034% * 0.4537% (0.03 0.02 0.02) = 0.000% HA VAL 73 - HB VAL 87 22.89 +/- 3.11 0.009% * 1.3998% (0.11 0.02 0.02) = 0.000% HA MET 126 - HB VAL 87 26.92 +/- 4.83 0.010% * 0.5666% (0.04 0.02 0.02) = 0.000% HA LYS+ 44 - HB VAL 87 25.53 +/- 2.33 0.004% * 0.7807% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2032 (4.09, 1.79, 32.47 ppm): 36 chemical-shift based assignments, quality = 0.309, support = 2.0, residual support = 17.2: O T HA LYS+ 63 - HB3 LYS+ 63 2.82 +/- 0.21 99.588% * 76.4032% (0.31 2.00 17.20) = 99.997% kept HA VAL 105 - HB2 LYS+ 117 14.91 +/- 4.04 0.044% * 0.8109% (0.33 0.02 0.02) = 0.000% HA VAL 105 - HB3 PRO 116 13.86 +/- 2.89 0.021% * 1.6203% (0.65 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 LYS+ 63 11.17 +/- 0.82 0.033% * 0.9603% (0.39 0.02 0.02) = 0.000% HB THR 106 - HB3 PRO 116 16.32 +/- 3.55 0.051% * 0.5252% (0.21 0.02 0.02) = 0.000% HB THR 106 - HB3 LYS+ 117 16.39 +/- 4.45 0.097% * 0.2563% (0.10 0.02 0.02) = 0.000% HA VAL 105 - HB3 LYS+ 117 14.60 +/- 3.81 0.025% * 0.7909% (0.32 0.02 0.02) = 0.000% HB THR 106 - HB2 LYS+ 117 16.78 +/- 4.67 0.067% * 0.2628% (0.11 0.02 0.02) = 0.000% HB2 SER 49 - HB3 LYS+ 63 13.37 +/- 2.41 0.044% * 0.2363% (0.10 0.02 0.02) = 0.000% HA THR 46 - HB3 LYS+ 63 13.98 +/- 1.52 0.010% * 0.5548% (0.22 0.02 0.02) = 0.000% HA ALA 70 - HB3 PRO 116 21.76 +/- 4.49 0.002% * 2.2765% (0.92 0.02 0.02) = 0.000% T HA ARG+ 53 - HB3 LYS+ 63 16.81 +/- 3.85 0.010% * 0.2082% (0.08 0.02 0.02) = 0.000% HA ALA 70 - HB3 LYS+ 63 19.72 +/- 2.71 0.002% * 1.3024% (0.53 0.02 0.02) = 0.000% HA ALA 70 - HB3 LYS+ 117 24.09 +/- 4.28 0.001% * 1.1112% (0.45 0.02 0.02) = 0.000% HA ALA 70 - HB2 LYS+ 117 24.20 +/- 4.26 0.001% * 1.1393% (0.46 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 PRO 116 26.56 +/- 1.27 0.000% * 1.6786% (0.68 0.02 0.02) = 0.000% HB3 SER 77 - HB3 PRO 116 22.46 +/- 2.87 0.001% * 0.3305% (0.13 0.02 0.02) = 0.000% HB3 SER 77 - HB3 LYS+ 63 21.25 +/- 3.89 0.001% * 0.1891% (0.08 0.02 0.02) = 0.000% HA VAL 105 - HB3 LYS+ 63 27.86 +/- 3.85 0.000% * 0.9270% (0.37 0.02 0.02) = 0.000% T HA LYS+ 63 - HB3 PRO 116 32.56 +/- 3.24 0.000% * 1.3355% (0.54 0.02 0.02) = 0.000% HB3 SER 77 - HB3 LYS+ 117 24.79 +/- 3.80 0.001% * 0.1613% (0.07 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 LYS+ 117 29.05 +/- 1.83 0.000% * 0.8401% (0.34 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 LYS+ 117 29.18 +/- 1.91 0.000% * 0.8194% (0.33 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 116 30.91 +/- 2.05 0.000% * 0.9698% (0.39 0.02 0.02) = 0.000% HB3 SER 77 - HB2 LYS+ 117 24.98 +/- 3.43 0.000% * 0.1654% (0.07 0.02 0.02) = 0.000% HB THR 106 - HB3 LYS+ 63 29.91 +/- 4.97 0.000% * 0.3004% (0.12 0.02 0.02) = 0.000% T HA LYS+ 63 - HB2 LYS+ 117 35.09 +/- 3.59 0.000% * 0.6684% (0.27 0.02 0.02) = 0.000% T HA LYS+ 63 - HB3 LYS+ 117 35.17 +/- 3.66 0.000% * 0.6519% (0.26 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 117 33.27 +/- 2.41 0.000% * 0.4853% (0.20 0.02 0.02) = 0.000% HB2 SER 49 - HB3 PRO 116 32.68 +/- 1.94 0.000% * 0.4131% (0.17 0.02 0.02) = 0.000% HA THR 46 - HB3 LYS+ 117 33.42 +/- 2.56 0.000% * 0.4734% (0.19 0.02 0.02) = 0.000% T HA ARG+ 53 - HB3 PRO 116 37.66 +/- 2.97 0.000% * 0.3640% (0.15 0.02 0.02) = 0.000% HB2 SER 49 - HB2 LYS+ 117 34.98 +/- 2.20 0.000% * 0.2068% (0.08 0.02 0.02) = 0.000% HB2 SER 49 - HB3 LYS+ 117 35.17 +/- 2.29 0.000% * 0.2016% (0.08 0.02 0.02) = 0.000% T HA ARG+ 53 - HB2 LYS+ 117 39.89 +/- 3.08 0.000% * 0.1822% (0.07 0.02 0.02) = 0.000% T HA ARG+ 53 - HB3 LYS+ 117 40.20 +/- 3.24 0.000% * 0.1777% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2033 (3.62, 1.89, 32.34 ppm): 2 chemical-shift based assignments, quality = 0.165, support = 1.47, residual support = 4.94: HD2 PRO 112 - HB2 PRO 104 4.23 +/- 1.16 99.993% * 98.7364% (0.17 1.47 4.94) = 100.000% kept HA ILE 48 - HB2 PRO 104 24.71 +/- 2.32 0.007% * 1.2636% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.04 A, kept. Peak 2034 (2.52, 2.11, 32.58 ppm): 8 chemical-shift based assignments, quality = 0.26, support = 0.0136, residual support = 0.0136: HB2 ASP- 115 - HB VAL 87 11.36 +/- 2.16 43.652% * 18.5799% (0.38 0.02 0.02) = 68.173% kept HB2 ASP- 36 - HB VAL 87 26.87 +/- 7.70 5.072% * 30.3621% (0.62 0.02 0.02) = 12.944% HB2 ASP- 115 - HB2 LYS+ 110 12.84 +/- 2.58 28.807% * 3.9495% (0.08 0.02 0.02) = 9.563% HB3 LYS+ 81 - HB VAL 87 13.17 +/- 1.45 17.502% * 5.3648% (0.11 0.02 0.02) = 7.892% HB2 ASP- 36 - HB2 LYS+ 110 26.01 +/- 5.46 1.485% * 6.4540% (0.13 0.02 0.02) = 0.806% HB3 LYS+ 81 - HB2 LYS+ 110 18.94 +/- 3.67 3.155% * 1.1404% (0.02 0.02 0.02) = 0.302% HA1 GLY 58 - HB VAL 87 31.67 +/- 2.71 0.083% * 28.1627% (0.58 0.02 0.02) = 0.196% HA1 GLY 58 - HB2 LYS+ 110 28.94 +/- 4.90 0.244% * 5.9865% (0.12 0.02 0.02) = 0.123% Distance limit 5.50 A violated in 20 structures by 5.86 A, eliminated. Peak unassigned. Peak 2035 (2.51, 2.01, 32.43 ppm): 15 chemical-shift based assignments, quality = 0.232, support = 0.958, residual support = 4.29: HA1 GLY 58 - HB VAL 62 4.67 +/- 1.16 67.871% * 67.7630% (0.23 0.97 4.33) = 99.144% kept HB2 ASP- 115 - HB3 PRO 112 7.63 +/- 2.73 18.713% * 1.2483% (0.21 0.02 0.02) = 0.504% HB2 ASP- 115 - HB2 PRO 112 7.30 +/- 2.30 13.225% * 1.1994% (0.20 0.02 0.02) = 0.342% HB3 LYS+ 81 - HB3 PRO 112 15.17 +/- 2.61 0.061% * 2.9500% (0.49 0.02 0.02) = 0.004% HB3 LYS+ 81 - HB2 PRO 112 15.05 +/- 2.53 0.059% * 2.8344% (0.47 0.02 0.02) = 0.004% HG3 PRO 35 - HB2 PRO 112 18.42 +/- 2.33 0.018% * 1.8376% (0.31 0.02 0.02) = 0.001% HG3 PRO 35 - HB3 PRO 112 18.84 +/- 2.56 0.016% * 1.9126% (0.32 0.02 0.02) = 0.001% HB2 ASP- 36 - HB3 PRO 112 23.29 +/- 2.42 0.003% * 3.8516% (0.64 0.02 0.02) = 0.000% HB2 ASP- 36 - HB2 PRO 112 22.89 +/- 2.07 0.004% * 3.7006% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 81 - HB VAL 62 21.86 +/- 5.35 0.015% * 0.8154% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 PRO 112 26.15 +/- 3.23 0.002% * 4.8749% (0.81 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 PRO 112 26.23 +/- 3.21 0.002% * 5.0739% (0.85 0.02 0.02) = 0.000% HB2 ASP- 36 - HB VAL 62 21.13 +/- 1.75 0.006% * 1.0645% (0.18 0.02 0.02) = 0.000% HG3 PRO 35 - HB VAL 62 23.00 +/- 1.20 0.003% * 0.5286% (0.09 0.02 0.02) = 0.000% HB2 ASP- 115 - HB VAL 62 27.50 +/- 2.16 0.001% * 0.3450% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.25 A, kept. Peak 2039 (2.29, 2.29, 32.33 ppm): 2 diagonal assignments: HB2 PRO 86 - HB2 PRO 86 (0.93) kept HB3 PRO 86 - HB3 PRO 86 (0.20) Peak 2041 (2.28, 1.89, 32.29 ppm): 4 chemical-shift based assignments, quality = 0.0635, support = 0.0146, residual support = 0.0146: HB2 PRO 86 - HB2 PRO 104 12.04 +/- 1.93 55.770% * 35.4122% (0.09 0.02 0.02) = 72.930% kept HB VAL 80 - HB2 PRO 104 13.16 +/- 2.81 40.736% * 16.1972% (0.04 0.02 0.02) = 24.365% T HA1 GLY 58 - HB2 PRO 104 25.77 +/- 2.94 1.171% * 33.9931% (0.08 0.02 0.02) = 1.469% HG3 GLU- 64 - HB2 PRO 104 22.54 +/- 2.70 2.323% * 14.3975% (0.04 0.02 0.02) = 1.235% Distance limit 5.22 A violated in 20 structures by 6.82 A, eliminated. Peak unassigned. Peak 2044 (2.08, 2.49, 32.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2048 (1.97, 2.29, 32.33 ppm): 18 chemical-shift based assignments, quality = 0.458, support = 1.37, residual support = 5.38: HG3 PRO 116 - HB2 PRO 86 3.37 +/- 0.47 54.278% * 57.0679% (0.71 2.11 8.27) = 64.996% kept HG3 PRO 116 - HB3 PRO 86 3.53 +/- 0.83 45.360% * 36.7742% (0.43 2.23 8.27) = 35.001% HB VAL 122 - HB3 PRO 86 12.68 +/- 3.09 0.130% * 0.3801% (0.49 0.02 0.02) = 0.001% HG3 PRO 104 - HB3 PRO 86 11.34 +/- 2.10 0.104% * 0.4305% (0.56 0.02 0.02) = 0.001% HB VAL 122 - HB2 PRO 86 13.53 +/- 3.05 0.060% * 0.6236% (0.81 0.02 0.02) = 0.001% HG3 PRO 104 - HB2 PRO 86 12.39 +/- 2.03 0.048% * 0.7062% (0.92 0.02 0.02) = 0.001% HB3 GLU- 109 - HB2 PRO 86 18.79 +/- 2.03 0.002% * 0.6476% (0.84 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 86 18.39 +/- 2.06 0.003% * 0.3947% (0.51 0.02 0.02) = 0.000% HB VAL 73 - HB2 PRO 86 22.28 +/- 2.98 0.001% * 0.7318% (0.95 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 86 21.00 +/- 3.08 0.002% * 0.4461% (0.58 0.02 0.02) = 0.000% HG3 PRO 31 - HB2 PRO 86 20.64 +/- 1.50 0.001% * 0.3069% (0.40 0.02 0.02) = 0.000% HB2 GLU- 75 - HB2 PRO 86 19.20 +/- 1.85 0.002% * 0.1662% (0.22 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 86 19.71 +/- 1.68 0.002% * 0.1871% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB2 PRO 86 21.07 +/- 2.43 0.001% * 0.3634% (0.47 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PRO 86 18.05 +/- 1.90 0.004% * 0.1013% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 108 - HB3 PRO 86 20.50 +/- 2.76 0.001% * 0.2215% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB2 PRO 86 36.16 +/- 2.92 0.000% * 0.2802% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 86 35.34 +/- 3.17 0.000% * 0.1708% (0.22 0.02 0.02) = 0.000% Distance limit 4.95 A violated in 0 structures by 0.00 A, kept. Peak 2049 (1.96, 1.95, 32.51 ppm): 2 diagonal assignments: HB3 LYS+ 55 - HB3 LYS+ 55 (0.52) kept HB2 PRO 116 - HB2 PRO 116 (0.15) Peak 2053 (1.81, 1.81, 32.63 ppm): 5 diagonal assignments: HB3 LYS+ 117 - HB3 LYS+ 117 (0.69) kept HB2 LYS+ 117 - HB2 LYS+ 117 (0.60) HB3 LYS+ 63 - HB3 LYS+ 63 (0.39) HB3 PRO 116 - HB3 PRO 116 (0.15) HB2 PRO 59 - HB2 PRO 59 (0.08) Peak 2054 (1.79, 1.95, 32.54 ppm): 24 chemical-shift based assignments, quality = 0.66, support = 2.0, residual support = 4.04: O HB3 PRO 116 - HB2 PRO 116 1.75 +/- 0.00 99.675% * 83.2577% (0.66 2.00 4.04) = 99.997% kept HB3 LYS+ 117 - HB2 PRO 116 5.86 +/- 0.74 0.155% * 0.7893% (0.63 0.02 9.91) = 0.001% HB2 LYS+ 117 - HB2 PRO 116 5.49 +/- 0.79 0.145% * 0.8326% (0.66 0.02 9.91) = 0.001% HB3 ARG+ 53 - HB3 LYS+ 55 7.46 +/- 0.52 0.019% * 0.5896% (0.47 0.02 1.72) = 0.000% HB3 LYS+ 113 - HB2 PRO 116 10.81 +/- 0.93 0.002% * 0.8326% (0.66 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB3 LYS+ 55 12.98 +/- 2.39 0.001% * 1.0414% (0.83 0.02 0.02) = 0.000% HB3 GLU- 18 - HB2 PRO 116 11.95 +/- 1.45 0.001% * 0.4983% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB3 LYS+ 55 15.25 +/- 1.32 0.000% * 0.8339% (0.66 0.02 0.02) = 0.000% T HG2 PRO 31 - HB3 LYS+ 55 17.02 +/- 1.49 0.000% * 1.0050% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB2 PRO 116 19.10 +/- 3.03 0.000% * 0.8125% (0.64 0.02 0.02) = 0.000% HB2 GLU- 109 - HB2 PRO 116 17.93 +/- 1.96 0.000% * 0.3002% (0.24 0.02 0.02) = 0.000% T HG2 PRO 31 - HB2 PRO 116 23.23 +/- 1.69 0.000% * 0.8494% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB2 PRO 116 26.33 +/- 1.26 0.000% * 0.7048% (0.56 0.02 0.02) = 0.000% HD3 LYS+ 72 - HB3 LYS+ 55 23.55 +/- 2.07 0.000% * 0.2597% (0.21 0.02 0.02) = 0.000% HB3 GLU- 18 - HB3 LYS+ 55 27.76 +/- 2.17 0.000% * 0.5896% (0.47 0.02 0.02) = 0.000% HB3 LYS+ 113 - HB3 LYS+ 55 30.69 +/- 2.63 0.000% * 0.9851% (0.78 0.02 0.02) = 0.000% HD3 LYS+ 72 - HB2 PRO 116 25.70 +/- 2.58 0.000% * 0.2195% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB2 PRO 116 32.79 +/- 2.56 0.000% * 0.8801% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB3 LYS+ 55 39.22 +/- 5.63 0.000% * 0.9613% (0.76 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 PRO 116 34.84 +/- 3.29 0.000% * 0.4983% (0.40 0.02 0.02) = 0.000% HB3 PRO 116 - HB3 LYS+ 55 38.74 +/- 2.51 0.000% * 0.9851% (0.78 0.02 0.02) = 0.000% HB2 GLU- 109 - HB3 LYS+ 55 38.30 +/- 6.04 0.000% * 0.3552% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB3 LYS+ 55 41.14 +/- 3.02 0.000% * 0.9851% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB3 LYS+ 55 41.38 +/- 3.04 0.000% * 0.9339% (0.74 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 2055 (1.56, 1.96, 32.49 ppm): 18 chemical-shift based assignments, quality = 0.477, support = 0.896, residual support = 2.1: HB3 LEU 90 - HB2 PRO 116 3.86 +/- 0.91 93.183% * 76.4762% (0.48 0.90 2.11) = 99.867% kept HG LEU 17 - HB2 PRO 116 9.02 +/- 1.97 2.271% * 1.3151% (0.37 0.02 0.02) = 0.042% QG2 THR 24 - HB3 LYS+ 55 10.59 +/- 2.74 1.512% * 1.8405% (0.52 0.02 0.02) = 0.039% HB3 LEU 23 - HB3 LYS+ 55 11.99 +/- 2.13 2.086% * 1.1163% (0.31 0.02 0.02) = 0.033% HG13 ILE 29 - HB3 LYS+ 55 13.55 +/- 1.98 0.250% * 2.0071% (0.56 0.02 0.02) = 0.007% HG3 LYS+ 60 - HB3 LYS+ 55 14.00 +/- 1.88 0.269% * 1.4574% (0.41 0.02 0.02) = 0.005% HD3 LYS+ 60 - HB3 LYS+ 55 13.08 +/- 1.54 0.184% * 1.7722% (0.50 0.02 0.02) = 0.005% QG2 VAL 80 - HB2 PRO 116 12.43 +/- 1.38 0.183% * 0.3831% (0.11 0.02 0.02) = 0.001% HB ILE 19 - HB2 PRO 116 15.80 +/- 1.60 0.050% * 1.2495% (0.35 0.02 0.02) = 0.001% HG13 ILE 29 - HB2 PRO 116 25.02 +/- 2.17 0.003% * 1.6278% (0.46 0.02 0.02) = 0.000% HB ILE 19 - HB3 LYS+ 55 24.37 +/- 1.75 0.003% * 1.5407% (0.43 0.02 0.02) = 0.000% QG2 THR 24 - HB2 PRO 116 25.16 +/- 2.34 0.002% * 1.4926% (0.42 0.02 0.02) = 0.000% HB3 LEU 23 - HB2 PRO 116 26.95 +/- 2.66 0.002% * 0.9053% (0.25 0.02 0.02) = 0.000% HG LEU 17 - HB3 LYS+ 55 30.05 +/- 2.20 0.001% * 1.6215% (0.45 0.02 0.02) = 0.000% QG2 VAL 80 - HB3 LYS+ 55 26.74 +/- 3.30 0.002% * 0.4724% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 60 - HB2 PRO 116 37.14 +/- 2.95 0.000% * 1.4373% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 60 - HB2 PRO 116 36.32 +/- 2.93 0.000% * 1.1820% (0.33 0.02 0.02) = 0.000% HB3 LEU 90 - HB3 LYS+ 55 41.06 +/- 2.89 0.000% * 2.1030% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2056 (1.44, 1.44, 32.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2057 (1.44, 1.95, 32.55 ppm): 30 chemical-shift based assignments, quality = 0.733, support = 1.72, residual support = 19.6: O HG3 LYS+ 55 - HB3 LYS+ 55 2.71 +/- 0.19 95.274% * 89.5494% (0.73 1.72 19.65) = 99.962% kept HG LEU 90 - HB2 PRO 116 5.38 +/- 1.10 4.170% * 0.7660% (0.54 0.02 2.11) = 0.037% HB3 LYS+ 60 - HB3 LYS+ 55 13.74 +/- 1.48 0.008% * 1.1555% (0.82 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB2 PRO 116 12.46 +/- 1.33 0.013% * 0.6659% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB2 PRO 116 20.31 +/- 3.63 0.009% * 0.4346% (0.31 0.02 0.02) = 0.000% QB ALA 37 - HB3 PRO 35 7.47 +/- 0.63 0.273% * 0.0122% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 LYS+ 55 15.06 +/- 1.47 0.004% * 0.6557% (0.46 0.02 0.02) = 0.000% QG2 THR 38 - HB3 PRO 35 7.99 +/- 1.01 0.203% * 0.0122% (0.01 0.02 0.02) = 0.000% QB ALA 42 - HB3 LYS+ 55 14.34 +/- 2.02 0.009% * 0.1787% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 PRO 35 25.07 +/- 8.80 0.017% * 0.0350% (0.02 0.02 0.02) = 0.000% QG2 THR 38 - HB3 LYS+ 55 18.29 +/- 1.90 0.002% * 0.2292% (0.16 0.02 0.02) = 0.000% HG LEU 74 - HB2 PRO 116 20.52 +/- 1.23 0.001% * 0.2596% (0.18 0.02 0.02) = 0.000% QB ALA 42 - HB3 PRO 35 12.54 +/- 0.71 0.011% * 0.0095% (0.01 0.02 0.02) = 0.000% QG2 THR 38 - HB2 PRO 116 21.76 +/- 2.62 0.001% * 0.1519% (0.11 0.02 0.02) = 0.000% QB ALA 37 - HB3 LYS+ 55 22.83 +/- 2.10 0.000% * 0.2292% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 PRO 35 19.54 +/- 3.46 0.001% * 0.0536% (0.04 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 55 25.60 +/- 2.01 0.000% * 0.3916% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB3 LYS+ 55 30.82 +/- 2.89 0.000% * 1.0046% (0.71 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB2 PRO 116 27.21 +/- 2.03 0.000% * 0.4346% (0.31 0.02 0.02) = 0.000% QB ALA 37 - HB2 PRO 116 25.21 +/- 3.71 0.000% * 0.1519% (0.11 0.02 0.02) = 0.000% HG LEU 90 - HB3 PRO 35 26.76 +/- 5.80 0.001% * 0.0617% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 44 - HB3 PRO 35 19.49 +/- 1.13 0.001% * 0.0350% (0.02 0.02 0.02) = 0.000% QB ALA 42 - HB2 PRO 116 24.66 +/- 1.98 0.000% * 0.1185% (0.08 0.02 0.02) = 0.000% HG LEU 74 - HB3 PRO 35 19.07 +/- 1.42 0.001% * 0.0209% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB2 PRO 116 36.05 +/- 2.60 0.000% * 0.7660% (0.54 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB3 LYS+ 55 40.47 +/- 5.78 0.000% * 0.6557% (0.46 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB2 PRO 116 37.69 +/- 2.50 0.000% * 0.6885% (0.49 0.02 0.02) = 0.000% HG LEU 90 - HB3 LYS+ 55 41.93 +/- 3.57 0.000% * 1.1555% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB3 PRO 35 28.26 +/- 3.15 0.000% * 0.0617% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB3 PRO 35 31.05 +/- 2.15 0.000% * 0.0554% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2058 (1.37, 1.95, 32.55 ppm): 18 chemical-shift based assignments, quality = 0.547, support = 1.58, residual support = 1.58: QB ALA 91 - HB2 PRO 116 4.44 +/- 0.59 96.266% * 84.5555% (0.55 1.58 1.58) = 99.984% kept HB2 LEU 17 - HB2 PRO 116 8.81 +/- 1.60 3.368% * 0.2820% (0.14 0.02 0.02) = 0.012% QG2 THR 39 - HB3 LYS+ 55 16.84 +/- 2.15 0.059% * 1.1575% (0.59 0.02 0.02) = 0.001% HG2 LYS+ 78 - HB2 PRO 116 18.60 +/- 3.37 0.062% * 1.0141% (0.52 0.02 0.02) = 0.001% HG3 ARG+ 22 - HB3 LYS+ 55 17.45 +/- 2.34 0.048% * 1.2764% (0.65 0.02 0.02) = 0.001% HB3 LYS+ 20 - HB2 PRO 116 16.87 +/- 2.18 0.050% * 1.1083% (0.57 0.02 0.02) = 0.001% HG13 ILE 19 - HB2 PRO 116 17.40 +/- 1.38 0.037% * 0.8641% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 20 - HB3 LYS+ 55 21.87 +/- 2.22 0.012% * 1.5625% (0.80 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 55 22.66 +/- 1.59 0.008% * 1.2182% (0.62 0.02 0.02) = 0.000% HG3 ARG+ 22 - HB2 PRO 116 22.55 +/- 3.15 0.010% * 0.9054% (0.46 0.02 0.02) = 0.000% HG LEU 74 - HB2 PRO 116 20.52 +/- 1.23 0.014% * 0.5903% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB3 LYS+ 55 19.69 +/- 2.36 0.028% * 0.2792% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB2 PRO 116 19.49 +/- 2.74 0.024% * 0.1980% (0.10 0.02 0.02) = 0.000% QG2 THR 39 - HB2 PRO 116 24.86 +/- 2.68 0.006% * 0.8211% (0.42 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 55 25.60 +/- 2.01 0.004% * 0.8322% (0.43 0.02 0.02) = 0.000% HG2 LYS+ 78 - HB3 LYS+ 55 30.84 +/- 6.27 0.002% * 1.4296% (0.73 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 55 33.69 +/- 2.21 0.001% * 1.5079% (0.77 0.02 0.02) = 0.000% HB2 LEU 17 - HB3 LYS+ 55 30.30 +/- 1.71 0.001% * 0.3975% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2059 (1.15, 1.90, 32.60 ppm): 16 chemical-shift based assignments, quality = 0.0429, support = 0.0159, residual support = 0.0159: QB ALA 33 - HB3 PRO 35 6.23 +/- 0.49 85.243% * 3.5181% (0.05 0.02 0.02) = 79.482% kept QG2 THR 106 - HB2 PRO 116 14.35 +/- 2.59 3.802% * 7.5290% (0.12 0.02 0.02) = 7.588% HD3 LYS+ 111 - HB2 PRO 116 13.59 +/- 3.94 4.913% * 4.7741% (0.07 0.02 0.02) = 6.217% QB ALA 33 - HB2 PRO 116 16.07 +/- 2.57 1.068% * 6.3590% (0.10 0.02 0.02) = 1.799% HD3 LYS+ 111 - HB3 PRO 35 18.96 +/- 7.17 2.213% * 2.6413% (0.04 0.02 0.02) = 1.549% HG3 LYS+ 32 - HB3 PRO 35 12.30 +/- 0.45 1.536% * 3.5181% (0.05 0.02 0.02) = 1.432% HG3 LYS+ 32 - HB2 PRO 116 18.28 +/- 3.03 0.402% * 6.3590% (0.10 0.02 0.02) = 0.678% QG2 THR 106 - HB3 PRO 35 20.03 +/- 4.96 0.409% * 4.1654% (0.06 0.02 0.02) = 0.452% HG LEU 74 - HB2 PRO 116 20.52 +/- 1.23 0.072% * 15.3591% (0.24 0.02 0.02) = 0.291% HG LEU 74 - HB3 PRO 35 19.07 +/- 1.42 0.109% * 8.4974% (0.13 0.02 0.02) = 0.245% HB2 LEU 74 - HB2 PRO 116 22.15 +/- 1.54 0.052% * 5.8052% (0.09 0.02 0.02) = 0.079% HB2 LEU 74 - HB3 PRO 35 20.61 +/- 1.42 0.068% * 3.2117% (0.05 0.02 0.02) = 0.058% HB3 LYS+ 66 - HB2 PRO 116 24.47 +/- 3.22 0.037% * 5.2762% (0.08 0.02 0.02) = 0.052% HB3 LYS+ 66 - HB3 PRO 35 21.09 +/- 1.77 0.065% * 2.9190% (0.04 0.02 0.02) = 0.050% HG3 PRO 59 - HB3 PRO 35 28.51 +/- 2.12 0.010% * 7.1478% (0.11 0.02 0.02) = 0.019% HG3 PRO 59 - HB2 PRO 116 35.58 +/- 2.91 0.003% * 12.9198% (0.20 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 18 structures by 0.73 A, eliminated. Peak unassigned. Peak 2060 (0.92, 2.13, 32.57 ppm): 14 chemical-shift based assignments, quality = 0.0721, support = 3.73, residual support = 28.4: O QG2 VAL 87 - HB VAL 87 2.12 +/- 0.02 99.901% * 93.0210% (0.07 3.73 28.40) = 99.999% kept QD1 LEU 17 - HB VAL 87 7.62 +/- 1.38 0.095% * 0.8507% (0.12 0.02 0.02) = 0.001% QG1 VAL 105 - HB VAL 87 14.64 +/- 1.87 0.002% * 0.8083% (0.12 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 87 15.97 +/- 1.96 0.001% * 0.3436% (0.05 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 87 20.80 +/- 2.47 0.000% * 1.0911% (0.16 0.02 0.02) = 0.000% HG13 ILE 68 - HB VAL 87 20.87 +/- 2.70 0.000% * 0.5418% (0.08 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 87 21.52 +/- 1.97 0.000% * 0.6960% (0.10 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 87 20.52 +/- 2.59 0.000% * 0.3436% (0.05 0.02 0.02) = 0.000% QG1 VAL 47 - HB VAL 87 20.83 +/- 2.30 0.000% * 0.3797% (0.05 0.02 0.02) = 0.000% QD1 LEU 67 - HB VAL 87 21.54 +/- 2.01 0.000% * 0.4576% (0.07 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 87 21.84 +/- 2.47 0.000% * 0.3436% (0.05 0.02 0.02) = 0.000% HG12 ILE 29 - HB VAL 87 24.75 +/- 3.08 0.000% * 0.4576% (0.07 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 87 23.63 +/- 2.15 0.000% * 0.4178% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB VAL 87 33.61 +/- 3.95 0.000% * 0.2478% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2061 (0.72, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2062 (8.77, 2.05, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.118, support = 4.11, residual support = 44.6: O HN VAL 62 - HB VAL 62 2.81 +/- 0.58 82.759% * 96.4602% (0.12 4.11 44.67) = 99.943% kept HN THR 95 - HB2 PRO 112 4.96 +/- 1.26 8.464% * 0.2896% (0.07 0.02 2.43) = 0.031% HN THR 95 - HB3 PRO 112 5.19 +/- 1.46 8.682% * 0.2407% (0.06 0.02 2.43) = 0.026% HN SER 69 - HB VAL 62 12.33 +/- 1.46 0.036% * 0.4399% (0.11 0.02 0.02) = 0.000% HN SER 69 - HB2 PRO 112 13.90 +/- 2.60 0.026% * 0.2193% (0.06 0.02 0.02) = 0.000% HN SER 69 - HB3 PRO 112 14.08 +/- 2.74 0.022% * 0.1823% (0.05 0.02 0.02) = 0.000% HN PHE 34 - HB VAL 62 16.58 +/- 1.06 0.003% * 0.6058% (0.15 0.02 0.02) = 0.000% HN PHE 34 - HB2 PRO 112 17.32 +/- 1.64 0.003% * 0.3021% (0.08 0.02 0.02) = 0.000% HN PHE 34 - HB3 PRO 112 17.67 +/- 2.03 0.003% * 0.2510% (0.06 0.02 0.02) = 0.000% HN THR 95 - HB VAL 62 22.80 +/- 1.89 0.001% * 0.5808% (0.15 0.02 0.02) = 0.000% HN VAL 62 - HB2 PRO 112 24.24 +/- 3.63 0.001% * 0.2339% (0.06 0.02 0.02) = 0.000% HN VAL 62 - HB3 PRO 112 24.29 +/- 3.68 0.000% * 0.1944% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2063 (8.60, 2.27, 32.03 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN VAL 80 - HB2 PRO 86 14.21 +/- 1.29 57.339% * 23.0975% (0.10 0.02 0.02) = 48.861% HN LYS+ 20 - HB2 PRO 86 15.54 +/- 1.50 35.766% * 34.9976% (0.15 0.02 0.02) = 46.180% HN VAL 73 - HB2 PRO 86 22.90 +/- 2.70 4.855% * 17.3793% (0.08 0.02 0.02) = 3.113% HN THR 39 - HB2 PRO 86 27.05 +/- 3.31 2.041% * 24.5257% (0.11 0.02 0.02) = 1.847% Peak unassigned. Peak 2064 (4.47, 1.97, 32.15 ppm): 18 chemical-shift based assignments, quality = 0.0573, support = 1.01, residual support = 7.87: HA PRO 86 - HB2 PRO 116 5.36 +/- 0.50 45.723% * 62.2804% (0.06 1.06 8.27) = 95.177% kept HA ILE 100 - HB VAL 73 7.93 +/- 1.35 7.770% * 4.6559% (0.24 0.02 1.07) = 1.209% HA SER 77 - HB VAL 73 8.01 +/- 3.35 25.172% * 1.3899% (0.07 0.02 0.02) = 1.169% HA ILE 101 - HB VAL 73 8.15 +/- 1.55 7.792% * 4.4634% (0.23 0.02 1.73) = 1.162% HA ASN 76 - HB VAL 73 7.48 +/- 1.57 11.507% * 2.9327% (0.15 0.02 0.02) = 1.128% HA VAL 99 - HB VAL 73 9.74 +/- 1.16 1.611% * 2.4990% (0.13 0.02 0.02) = 0.135% HA LYS+ 32 - HB VAL 73 16.91 +/- 1.33 0.044% * 5.2729% (0.27 0.02 0.02) = 0.008% HA CYS 123 - HB2 PRO 116 15.06 +/- 2.31 0.215% * 0.4467% (0.02 0.02 0.02) = 0.003% HA CYS 123 - HB VAL 73 19.94 +/- 4.69 0.036% * 1.9014% (0.10 0.02 0.02) = 0.002% HA PRO 86 - HB VAL 73 20.67 +/- 3.07 0.013% * 4.9990% (0.26 0.02 0.02) = 0.002% HA LYS+ 32 - HB2 PRO 116 18.83 +/- 2.20 0.030% * 1.2387% (0.06 0.02 0.02) = 0.001% HA ILE 101 - HB2 PRO 116 19.08 +/- 1.91 0.025% * 1.0486% (0.05 0.02 0.02) = 0.001% HA ILE 100 - HB2 PRO 116 19.98 +/- 1.40 0.017% * 1.0938% (0.06 0.02 0.02) = 0.001% HA VAL 99 - HB2 PRO 116 19.54 +/- 1.34 0.019% * 0.5871% (0.03 0.02 0.02) = 0.000% HA GLU- 50 - HB VAL 73 26.37 +/- 1.78 0.003% * 3.3809% (0.17 0.02 0.02) = 0.000% HA SER 77 - HB2 PRO 116 20.56 +/- 2.01 0.015% * 0.3265% (0.02 0.02 0.02) = 0.000% HA ASN 76 - HB2 PRO 116 22.59 +/- 2.74 0.007% * 0.6889% (0.04 0.02 0.02) = 0.000% HA GLU- 50 - HB2 PRO 116 33.38 +/- 2.13 0.001% * 0.7942% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.16 A, kept. Peak 2065 (4.46, 2.32, 32.18 ppm): 16 chemical-shift based assignments, quality = 0.803, support = 3.59, residual support = 11.3: O HA PRO 86 - HB3 PRO 86 2.32 +/- 0.09 71.279% * 94.8960% (0.80 3.60 11.35) = 99.864% kept O HA PRO 86 - HB2 PRO 86 2.71 +/- 0.09 28.709% * 0.3216% (0.49 0.02 11.35) = 0.136% HA LYS+ 111 - HB3 PRO 86 12.39 +/- 1.84 0.005% * 0.1272% (0.19 0.02 0.02) = 0.000% HA LYS+ 32 - HB3 PRO 86 16.81 +/- 2.26 0.001% * 0.4957% (0.76 0.02 0.02) = 0.000% HA ILE 101 - HB3 PRO 86 17.13 +/- 2.13 0.001% * 0.5602% (0.85 0.02 0.02) = 0.000% HA VAL 99 - HB3 PRO 86 17.29 +/- 1.59 0.001% * 0.5276% (0.80 0.02 0.02) = 0.000% HA LYS+ 111 - HB2 PRO 86 13.10 +/- 1.79 0.003% * 0.0776% (0.12 0.02 0.02) = 0.000% HA ILE 100 - HB3 PRO 86 17.91 +/- 1.71 0.000% * 0.5515% (0.84 0.02 0.02) = 0.000% HA LYS+ 32 - HB2 PRO 86 17.59 +/- 2.37 0.001% * 0.3022% (0.46 0.02 0.02) = 0.000% HA ILE 101 - HB2 PRO 86 18.29 +/- 2.12 0.000% * 0.3415% (0.52 0.02 0.02) = 0.000% HA VAL 99 - HB2 PRO 86 18.41 +/- 1.57 0.000% * 0.3216% (0.49 0.02 0.02) = 0.000% HA ILE 100 - HB2 PRO 86 19.05 +/- 1.79 0.000% * 0.3362% (0.51 0.02 0.02) = 0.000% HA GLU- 50 - HB3 PRO 86 30.99 +/- 2.56 0.000% * 0.5665% (0.86 0.02 0.02) = 0.000% HB THR 24 - HB3 PRO 86 26.81 +/- 3.86 0.000% * 0.1425% (0.22 0.02 0.02) = 0.000% HA GLU- 50 - HB2 PRO 86 31.79 +/- 2.18 0.000% * 0.3453% (0.53 0.02 0.02) = 0.000% HB THR 24 - HB2 PRO 86 27.61 +/- 3.54 0.000% * 0.0869% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2066 (4.39, 2.18, 32.14 ppm): 10 chemical-shift based assignments, quality = 0.588, support = 1.93, residual support = 8.0: T HA THR 95 - HB3 PRO 104 4.20 +/- 0.54 99.500% * 94.0636% (0.59 1.93 8.00) = 99.998% kept HA SER 88 - HB3 PRO 104 16.55 +/- 2.76 0.103% * 1.0857% (0.65 0.02 0.02) = 0.001% HA LYS+ 117 - HB3 PRO 104 13.53 +/- 2.38 0.376% * 0.1970% (0.12 0.02 0.02) = 0.001% HA ALA 37 - HB3 PRO 104 23.52 +/- 2.00 0.005% * 0.8169% (0.49 0.02 0.02) = 0.000% HA THR 38 - HB3 PRO 104 23.46 +/- 1.70 0.004% * 0.5919% (0.36 0.02 0.02) = 0.000% HA THR 24 - HB3 PRO 104 24.11 +/- 3.48 0.005% * 0.3128% (0.19 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 PRO 104 28.21 +/- 3.58 0.002% * 0.7277% (0.44 0.02 0.02) = 0.000% HA ASN 57 - HB3 PRO 104 29.49 +/- 2.97 0.001% * 0.8597% (0.52 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 PRO 104 24.54 +/- 2.83 0.004% * 0.2805% (0.17 0.02 0.02) = 0.000% HA TRP 51 - HB3 PRO 104 30.22 +/- 2.57 0.001% * 1.0642% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2067 (4.39, 1.84, 32.20 ppm): 11 chemical-shift based assignments, quality = 0.699, support = 2.01, residual support = 8.0: T HA THR 95 - HB2 PRO 104 4.42 +/- 0.76 99.528% * 94.8292% (0.70 2.01 8.00) = 99.998% kept HA SER 88 - HB2 PRO 104 16.82 +/- 2.78 0.147% * 1.0119% (0.75 0.02 0.02) = 0.002% HA LYS+ 117 - HB2 PRO 104 13.86 +/- 2.44 0.237% * 0.1382% (0.10 0.02 0.02) = 0.000% HA LYS+ 66 - HB2 PRO 104 17.12 +/- 1.98 0.051% * 0.1575% (0.12 0.02 0.02) = 0.000% HA ALA 37 - HB2 PRO 104 23.44 +/- 1.89 0.007% * 0.6604% (0.49 0.02 0.02) = 0.000% HA THR 38 - HB2 PRO 104 23.33 +/- 1.78 0.007% * 0.4577% (0.34 0.02 0.02) = 0.000% HA THR 24 - HB2 PRO 104 23.84 +/- 3.37 0.009% * 0.3482% (0.26 0.02 0.02) = 0.000% T HA LYS+ 60 - HB2 PRO 104 28.07 +/- 3.59 0.003% * 0.5780% (0.43 0.02 0.02) = 0.000% HA TRP 51 - HB2 PRO 104 29.98 +/- 2.51 0.002% * 0.9156% (0.68 0.02 0.02) = 0.000% HA ASN 57 - HB2 PRO 104 29.16 +/- 2.84 0.002% * 0.7013% (0.52 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 PRO 104 24.29 +/- 2.71 0.006% * 0.2020% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2068 (3.86, 2.32, 32.16 ppm): 18 chemical-shift based assignments, quality = 0.675, support = 3.91, residual support = 11.3: O T HD3 PRO 86 - HB3 PRO 86 3.56 +/- 0.13 28.381% * 95.8768% (0.68 3.93 11.35) = 99.531% kept O T HD3 PRO 86 - HB2 PRO 86 4.09 +/- 0.13 12.569% * 0.2486% (0.35 0.02 11.35) = 0.114% HA VAL 87 - HB2 PRO 86 4.39 +/- 0.53 9.428% * 0.2646% (0.37 0.02 7.46) = 0.091% O T HD2 PRO 86 - HB3 PRO 86 4.03 +/- 0.04 13.412% * 0.1404% (0.19 0.02 11.35) = 0.069% T HD2 PRO 116 - HB3 PRO 86 5.29 +/- 1.33 8.261% * 0.1738% (0.24 0.02 8.27) = 0.053% O T HD2 PRO 86 - HB2 PRO 86 3.86 +/- 0.04 17.221% * 0.0715% (0.10 0.02 11.35) = 0.045% HA VAL 87 - HB3 PRO 86 5.57 +/- 0.25 1.987% * 0.5197% (0.72 0.02 7.46) = 0.038% T HD2 PRO 116 - HB2 PRO 86 5.13 +/- 0.89 4.984% * 0.0885% (0.12 0.02 8.27) = 0.016% HB3 SER 88 - HB2 PRO 86 6.65 +/- 1.25 1.475% * 0.2810% (0.39 0.02 0.02) = 0.015% HB2 SER 85 - HB3 PRO 86 6.51 +/- 0.57 0.886% * 0.3642% (0.51 0.02 1.23) = 0.012% HB3 SER 88 - HB3 PRO 86 7.54 +/- 1.17 0.484% * 0.5518% (0.77 0.02 0.02) = 0.010% HB2 SER 85 - HB2 PRO 86 6.54 +/- 0.66 0.907% * 0.1854% (0.26 0.02 1.23) = 0.006% HA VAL 125 - HB3 PRO 86 20.62 +/- 3.48 0.002% * 0.2113% (0.29 0.02 0.02) = 0.000% HA LYS+ 44 - HB3 PRO 86 23.05 +/- 1.62 0.000% * 0.3455% (0.48 0.02 0.02) = 0.000% HA VAL 125 - HB2 PRO 86 21.41 +/- 3.31 0.001% * 0.1076% (0.15 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 PRO 86 24.02 +/- 1.34 0.000% * 0.1759% (0.24 0.02 0.02) = 0.000% HA ILE 48 - HB3 PRO 86 26.89 +/- 2.38 0.000% * 0.2607% (0.36 0.02 0.02) = 0.000% HA ILE 48 - HB2 PRO 86 27.72 +/- 1.86 0.000% * 0.1327% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2069 (3.86, 1.97, 32.17 ppm): 18 chemical-shift based assignments, quality = 0.0182, support = 1.23, residual support = 3.93: O HD2 PRO 116 - HB2 PRO 116 3.92 +/- 0.22 59.769% * 40.8316% (0.02 1.26 4.04) = 97.354% kept HB3 SER 88 - HB2 PRO 116 7.16 +/- 2.06 10.462% * 2.2415% (0.06 0.02 0.02) = 0.935% HA VAL 87 - HB2 PRO 116 6.21 +/- 1.48 10.526% * 2.0830% (0.06 0.02 0.02) = 0.875% HD3 PRO 86 - HB2 PRO 116 6.06 +/- 0.83 6.460% * 2.0830% (0.06 0.02 8.27) = 0.537% HD2 PRO 86 - HB2 PRO 116 5.80 +/- 1.24 12.019% * 0.5171% (0.01 0.02 8.27) = 0.248% HB2 SER 85 - HB2 PRO 116 8.58 +/- 1.19 0.700% * 1.4088% (0.04 0.02 0.02) = 0.039% HD3 PRO 86 - HB VAL 73 18.74 +/- 2.80 0.010% * 8.0705% (0.23 0.02 0.02) = 0.003% T HA LYS+ 44 - HB VAL 73 16.68 +/- 0.88 0.011% * 5.4794% (0.16 0.02 0.02) = 0.002% HB2 SER 85 - HB VAL 73 18.45 +/- 2.65 0.010% * 5.4581% (0.16 0.02 0.02) = 0.002% HA VAL 125 - HB VAL 73 21.92 +/- 6.29 0.013% * 3.0696% (0.09 0.02 0.02) = 0.002% HA VAL 87 - HB VAL 73 23.83 +/- 3.19 0.002% * 8.0705% (0.23 0.02 0.02) = 0.001% HD2 PRO 86 - HB VAL 73 19.88 +/- 2.74 0.006% * 2.0035% (0.06 0.02 0.02) = 0.001% HB3 SER 88 - HB VAL 73 26.18 +/- 3.98 0.001% * 8.6846% (0.25 0.02 0.02) = 0.000% HA ILE 48 - HB VAL 73 22.74 +/- 1.19 0.002% * 4.2049% (0.12 0.02 0.02) = 0.000% HD2 PRO 116 - HB VAL 73 23.28 +/- 3.21 0.003% * 2.5020% (0.07 0.02 0.02) = 0.000% HA VAL 125 - HB2 PRO 116 20.25 +/- 2.59 0.005% * 0.7923% (0.02 0.02 0.02) = 0.000% T HA LYS+ 44 - HB2 PRO 116 25.62 +/- 1.39 0.001% * 1.4142% (0.04 0.02 0.02) = 0.000% HA ILE 48 - HB2 PRO 116 29.37 +/- 1.77 0.000% * 1.0853% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2070 (3.76, 2.18, 32.19 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 4.07, residual support = 23.3: O HD3 PRO 104 - HB3 PRO 104 3.89 +/- 0.29 99.983% * 98.2718% (0.55 4.07 23.32) = 100.000% kept HA LEU 43 - HB3 PRO 104 20.38 +/- 1.74 0.006% * 0.2636% (0.30 0.02 0.02) = 0.000% HA ILE 48 - HB3 PRO 104 24.95 +/- 2.37 0.002% * 0.6141% (0.69 0.02 0.02) = 0.000% T HA LYS+ 44 - HB3 PRO 104 19.96 +/- 1.93 0.007% * 0.1496% (0.17 0.02 0.02) = 0.000% HB3 SER 27 - HB3 PRO 104 26.28 +/- 2.41 0.002% * 0.7009% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2071 (3.62, 1.85, 32.26 ppm): 2 chemical-shift based assignments, quality = 0.908, support = 1.47, residual support = 4.94: HD2 PRO 112 - HB2 PRO 104 4.23 +/- 1.16 99.993% * 98.7958% (0.91 1.47 4.94) = 100.000% kept HA ILE 48 - HB2 PRO 104 24.71 +/- 2.32 0.007% * 1.2042% (0.82 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.04 A, kept. Peak 2072 (3.44, 2.06, 32.18 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 2.99, residual support = 44.7: O T HA VAL 62 - HB VAL 62 2.66 +/- 0.28 99.668% * 97.6479% (0.15 2.99 44.67) = 99.999% kept HA ILE 48 - HB VAL 62 7.86 +/- 1.10 0.265% * 0.1332% (0.03 0.02 19.83) = 0.000% HD3 PRO 31 - HB VAL 62 10.39 +/- 1.24 0.045% * 0.1832% (0.04 0.02 0.02) = 0.000% HA THR 39 - HB VAL 62 13.14 +/- 1.42 0.011% * 0.3467% (0.08 0.02 0.02) = 0.000% HB2 SER 69 - HB VAL 62 14.24 +/- 1.68 0.006% * 0.4785% (0.11 0.02 0.02) = 0.000% HB THR 79 - HB VAL 62 21.41 +/- 5.10 0.001% * 0.5036% (0.12 0.02 0.02) = 0.000% HA1 GLY 71 - HB VAL 62 16.06 +/- 2.40 0.003% * 0.2034% (0.05 0.02 0.02) = 0.000% HA VAL 80 - HB VAL 62 19.97 +/- 2.77 0.001% * 0.5036% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2080 (2.61, 2.61, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2084 (2.50, 2.49, 32.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2089 (2.31, 1.95, 32.25 ppm): 5 chemical-shift based assignments, quality = 0.2, support = 1.63, residual support = 4.33: T HB3 PRO 86 - HB2 PRO 116 3.93 +/- 0.60 32.087% * 69.2953% (0.38 3.12 8.27) = 52.335% kept T HB2 PRO 86 - HB2 PRO 116 3.32 +/- 0.75 67.898% * 29.8255% (0.24 2.17 8.27) = 47.665% HB2 TYR 83 - HB2 PRO 116 14.15 +/- 1.02 0.014% * 0.2203% (0.19 0.02 0.02) = 0.000% HG3 GLU- 64 - HB2 PRO 116 29.51 +/- 2.23 0.000% * 0.4179% (0.36 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 PRO 116 32.02 +/- 1.84 0.000% * 0.2410% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2095 (2.18, 1.84, 32.19 ppm): 10 chemical-shift based assignments, quality = 0.633, support = 2.96, residual support = 23.3: O T HB3 PRO 104 - HB2 PRO 104 1.75 +/- 0.00 88.143% * 96.5752% (0.63 2.96 23.32) = 99.956% kept O HG2 PRO 104 - HB2 PRO 104 2.52 +/- 0.27 11.784% * 0.3179% (0.31 0.02 23.32) = 0.044% HB2 ASP- 82 - HB2 PRO 104 10.36 +/- 3.71 0.046% * 0.6179% (0.60 0.02 0.02) = 0.000% HG2 GLN 102 - HB2 PRO 104 9.09 +/- 1.17 0.008% * 0.6030% (0.58 0.02 0.02) = 0.000% HB3 GLU- 75 - HB2 PRO 104 9.87 +/- 2.14 0.011% * 0.2079% (0.20 0.02 0.02) = 0.000% HB VAL 99 - HB2 PRO 104 11.06 +/- 2.20 0.003% * 0.5666% (0.55 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB2 PRO 104 9.70 +/- 1.63 0.006% * 0.2928% (0.28 0.02 0.02) = 0.000% HG2 MET 126 - HB2 PRO 104 18.99 +/- 2.84 0.000% * 0.4225% (0.41 0.02 0.02) = 0.000% T HA1 GLY 58 - HB2 PRO 104 25.77 +/- 2.94 0.000% * 0.1946% (0.19 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 PRO 104 32.46 +/- 2.96 0.000% * 0.2016% (0.20 0.02 0.02) = 0.000% Distance limit 5.15 A violated in 0 structures by 0.00 A, kept. Peak 2097 (1.89, 1.89, 32.31 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 GLU- 18 - HB2 PRO 104 9.96 +/- 2.00 22.752% * 15.3714% (0.16 0.02 0.02) = 30.599% HB3 GLN 102 - HB2 PRO 104 8.84 +/- 1.56 33.954% * 10.1447% (0.11 0.02 0.02) = 30.137% HG3 LYS+ 120 - HB2 PRO 104 10.62 +/- 2.63 23.381% * 9.5116% (0.10 0.02 0.02) = 19.458% HB3 ARG+ 84 - HB2 PRO 104 11.67 +/- 1.64 9.525% * 8.8784% (0.09 0.02 0.02) = 7.399% HB3 CYS 123 - HB2 PRO 104 12.26 +/- 1.09 5.187% * 15.3714% (0.16 0.02 0.02) = 6.976% HB3 MET 118 - HB2 PRO 104 13.15 +/- 2.11 4.556% * 13.0986% (0.14 0.02 0.02) = 5.221% HB2 LEU 23 - HB2 PRO 104 22.25 +/- 3.20 0.273% * 3.4913% (0.04 0.02 0.02) = 0.083% HB3 PRO 35 - HB2 PRO 104 19.85 +/- 2.53 0.255% * 2.4196% (0.03 0.02 0.02) = 0.054% HD3 LYS+ 63 - HB2 PRO 104 25.59 +/- 2.70 0.068% * 7.0307% (0.07 0.02 0.02) = 0.042% HB3 GLU- 54 - HB2 PRO 104 31.16 +/- 3.10 0.023% * 10.7720% (0.11 0.02 0.02) = 0.022% HB3 GLU- 56 - HB2 PRO 104 29.97 +/- 2.70 0.025% * 3.9103% (0.04 0.02 0.02) = 0.009% Peak unassigned. Peak 2098 (1.85, 2.18, 32.17 ppm): 8 chemical-shift based assignments, quality = 0.733, support = 2.96, residual support = 23.3: O HB2 PRO 104 - HB3 PRO 104 1.75 +/- 0.00 99.340% * 97.6102% (0.73 2.96 23.32) = 99.998% kept HG3 PRO 112 - HB3 PRO 104 4.67 +/- 1.04 0.645% * 0.3504% (0.39 0.02 4.94) = 0.002% HG3 LYS+ 120 - HB3 PRO 104 10.26 +/- 2.51 0.012% * 0.1661% (0.18 0.02 0.02) = 0.000% HB3 ARG+ 84 - HB3 PRO 104 11.54 +/- 1.82 0.002% * 0.1852% (0.21 0.02 0.02) = 0.000% HB3 LYS+ 72 - HB3 PRO 104 15.45 +/- 2.01 0.000% * 0.6529% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 66 - HB3 PRO 104 16.87 +/- 2.12 0.000% * 0.4575% (0.51 0.02 0.02) = 0.000% HB3 PRO 59 - HB3 PRO 104 30.18 +/- 4.24 0.000% * 0.3504% (0.39 0.02 0.02) = 0.000% HB2 PRO 59 - HB3 PRO 104 29.78 +/- 4.02 0.000% * 0.2272% (0.25 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 2101 (0.92, 2.27, 32.00 ppm): 14 chemical-shift based assignments, quality = 0.116, support = 1.7, residual support = 7.41: QG2 VAL 87 - HB2 PRO 86 4.66 +/- 0.95 57.522% * 90.7583% (0.12 1.71 7.46) = 99.348% kept QD1 LEU 17 - HB2 PRO 86 5.33 +/- 1.58 41.115% * 0.8113% (0.09 0.02 1.71) = 0.635% QG1 VAL 105 - HB2 PRO 86 11.34 +/- 1.95 0.657% * 0.7506% (0.08 0.02 0.02) = 0.009% QG2 VAL 105 - HB2 PRO 86 12.66 +/- 2.05 0.279% * 0.8113% (0.09 0.02 0.02) = 0.004% QG1 VAL 80 - HB2 PRO 86 11.13 +/- 1.54 0.345% * 0.3052% (0.03 0.02 0.02) = 0.002% QG2 VAL 73 - HB2 PRO 86 19.33 +/- 2.21 0.016% * 1.5115% (0.17 0.02 0.02) = 0.000% HG13 ILE 68 - HB2 PRO 86 18.90 +/- 1.48 0.013% * 1.1197% (0.12 0.02 0.02) = 0.000% HG LEU 74 - HB2 PRO 86 19.27 +/- 1.09 0.011% * 0.9375% (0.10 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 86 20.30 +/- 1.07 0.008% * 0.9975% (0.11 0.02 0.02) = 0.000% QG1 VAL 47 - HB2 PRO 86 19.74 +/- 1.36 0.009% * 0.8730% (0.10 0.02 0.02) = 0.000% QG2 ILE 29 - HB2 PRO 86 19.28 +/- 2.01 0.010% * 0.2379% (0.03 0.02 0.02) = 0.000% HG12 ILE 68 - HB2 PRO 86 19.92 +/- 1.33 0.009% * 0.2379% (0.03 0.02 0.02) = 0.000% QG2 VAL 62 - HB2 PRO 86 22.35 +/- 1.54 0.004% * 0.3052% (0.03 0.02 0.02) = 0.000% HG12 ILE 29 - HB2 PRO 86 23.23 +/- 2.28 0.003% * 0.3433% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.11 A, kept. Peak 2102 (8.59, 1.96, 31.75 ppm): 4 chemical-shift based assignments, quality = 0.602, support = 3.29, residual support = 28.6: O HN VAL 73 - HB VAL 73 3.36 +/- 0.43 99.173% * 97.7739% (0.60 3.29 28.62) = 99.994% kept HN VAL 80 - HB VAL 73 12.58 +/- 4.28 0.811% * 0.7235% (0.73 0.02 0.02) = 0.006% HN LYS+ 20 - HB VAL 73 16.58 +/- 1.38 0.011% * 0.7513% (0.76 0.02 0.02) = 0.000% HN THR 39 - HB VAL 73 18.06 +/- 1.38 0.005% * 0.7513% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2103 (7.42, 2.35, 31.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2104 (4.29, 2.24, 32.00 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LEU 90 - HG3 MET 118 9.45 +/- 1.96 24.318% * 16.9356% (0.35 0.02 0.02) = 41.818% HA ALA 91 - HG3 MET 118 9.26 +/- 2.38 33.209% * 7.2144% (0.15 0.02 0.02) = 24.327% HA PRO 112 - HG3 MET 118 11.62 +/- 2.79 20.040% * 5.4163% (0.11 0.02 0.02) = 11.021% HA THR 106 - HG3 MET 118 14.61 +/- 4.07 5.885% * 15.2222% (0.31 0.02 0.02) = 9.097% HA SER 85 - HG3 MET 118 12.92 +/- 2.60 10.391% * 6.5862% (0.14 0.02 0.02) = 6.949% HA PRO 104 - HG3 MET 118 13.94 +/- 2.41 3.523% * 15.2222% (0.31 0.02 0.02) = 5.446% HA ARG+ 84 - HG3 MET 118 16.25 +/- 2.90 2.530% * 4.8792% (0.10 0.02 0.02) = 1.253% HA ILE 29 - HG3 MET 118 27.15 +/- 3.21 0.066% * 9.9352% (0.21 0.02 0.02) = 0.067% HA VAL 65 - HG3 MET 118 30.78 +/- 3.08 0.022% * 5.4163% (0.11 0.02 0.02) = 0.012% HD3 PRO 59 - HG3 MET 118 37.17 +/- 3.83 0.010% * 6.5862% (0.14 0.02 0.02) = 0.007% HA PRO 52 - HG3 MET 118 40.12 +/- 4.02 0.005% * 6.5862% (0.14 0.02 0.02) = 0.004% Peak unassigned. Peak 2105 (4.27, 2.36, 31.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2107 (3.15, 2.91, 31.92 ppm): 10 chemical-shift based assignments, quality = 0.369, support = 3.29, residual support = 28.9: O T HB3 HIS+ 98 - HB2 HIS+ 98 1.75 +/- 0.00 99.786% * 96.8584% (0.37 3.29 28.90) = 100.000% kept HD3 ARG+ 84 - HB2 HIS+ 98 12.86 +/- 3.41 0.207% * 0.2046% (0.13 0.02 0.02) = 0.000% HD3 PRO 35 - HB2 HIS+ 98 13.43 +/- 3.25 0.003% * 0.7344% (0.46 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 HIS+ 98 13.04 +/- 2.52 0.003% * 0.2272% (0.14 0.02 0.02) = 0.000% HB3 PHE 34 - HB2 HIS+ 98 13.78 +/- 3.05 0.001% * 0.4167% (0.26 0.02 0.02) = 0.000% HE3 LYS+ 81 - HB2 HIS+ 98 17.72 +/- 3.22 0.000% * 0.1639% (0.10 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 HIS+ 98 17.69 +/- 1.99 0.000% * 0.1713% (0.11 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 HIS+ 98 21.42 +/- 4.05 0.000% * 0.2511% (0.16 0.02 0.02) = 0.000% HD2 ARG+ 53 - HB2 HIS+ 98 24.85 +/- 2.66 0.000% * 0.7214% (0.45 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 HIS+ 98 24.20 +/- 2.73 0.000% * 0.2511% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2108 (2.92, 3.15, 31.92 ppm): 4 chemical-shift based assignments, quality = 0.245, support = 3.29, residual support = 28.9: O HB2 HIS+ 98 - HB3 HIS+ 98 1.75 +/- 0.00 99.506% * 96.6684% (0.25 3.29 28.90) = 99.994% kept HG3 MET 97 - HB3 HIS+ 98 6.24 +/- 1.75 0.494% * 1.1457% (0.48 0.02 6.35) = 0.006% HA1 GLY 58 - HB3 HIS+ 98 17.70 +/- 1.99 0.000% * 0.9449% (0.39 0.02 0.02) = 0.000% HE3 LYS+ 60 - HB3 HIS+ 98 23.61 +/- 2.83 0.000% * 1.2411% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2111 (2.38, 2.23, 72.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2112 (2.23, 1.61, 31.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2113 (1.91, 1.62, 31.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2114 (1.62, 2.23, 31.94 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 LYS+ 110 - HG3 MET 118 12.81 +/- 3.54 31.458% * 11.7572% (0.27 0.02 0.02) = 34.131% HB3 LEU 17 - HG3 MET 118 13.22 +/- 3.26 31.542% * 9.3104% (0.22 0.02 0.02) = 27.100% HG3 LYS+ 110 - HG3 MET 118 13.19 +/- 3.35 23.906% * 11.3213% (0.26 0.02 0.02) = 24.976% HG3 LYS+ 78 - HG3 MET 118 21.36 +/- 5.24 6.938% * 13.5240% (0.31 0.02 0.02) = 8.658% HG12 ILE 101 - HG3 MET 118 19.70 +/- 2.69 2.518% * 11.3213% (0.26 0.02 0.02) = 2.630% HD3 LYS+ 32 - HG3 MET 118 22.38 +/- 4.76 1.455% * 7.6737% (0.18 0.02 0.02) = 1.031% HB ILE 100 - HG3 MET 118 23.03 +/- 2.90 0.849% * 11.3213% (0.26 0.02 0.02) = 0.887% HB2 LEU 67 - HG3 MET 118 28.68 +/- 3.04 0.208% * 11.3213% (0.26 0.02 0.02) = 0.217% HG LEU 23 - HG3 MET 118 29.91 +/- 3.33 0.201% * 10.3584% (0.24 0.02 0.02) = 0.192% HB3 LYS+ 32 - HG3 MET 118 23.12 +/- 3.73 0.927% * 2.0913% (0.05 0.02 0.02) = 0.179% Peak unassigned. Peak 2115 (1.62, 1.61, 31.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2116 (1.46, 2.02, 31.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2117 (0.94, 1.97, 31.80 ppm): 10 chemical-shift based assignments, quality = 0.507, support = 2.61, residual support = 28.6: O QG2 VAL 73 - HB VAL 73 2.12 +/- 0.02 99.717% * 90.3515% (0.51 2.61 28.62) = 99.997% kept HG LEU 74 - HB VAL 73 6.17 +/- 0.70 0.215% * 0.8747% (0.64 0.02 18.32) = 0.002% QG2 VAL 99 - HB VAL 73 8.87 +/- 1.84 0.057% * 0.6398% (0.47 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 73 13.55 +/- 2.94 0.005% * 1.3028% (0.96 0.02 0.02) = 0.000% QG2 VAL 62 - HB VAL 73 13.93 +/- 1.67 0.002% * 1.1789% (0.86 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 73 15.34 +/- 2.59 0.001% * 1.2885% (0.94 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 73 13.98 +/- 1.01 0.001% * 1.0979% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 63 - HB VAL 73 19.07 +/- 4.38 0.001% * 0.9545% (0.70 0.02 0.02) = 0.000% QG2 ILE 29 - HB VAL 73 16.59 +/- 1.61 0.001% * 1.0979% (0.80 0.02 0.02) = 0.000% HG12 ILE 29 - HB VAL 73 21.01 +/- 1.58 0.000% * 1.2134% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2119 (7.34, 1.87, 31.57 ppm): 7 chemical-shift based assignments, quality = 0.181, support = 3.61, residual support = 37.1: O HN ARG+ 84 - HB3 ARG+ 84 3.01 +/- 0.38 99.932% * 94.5630% (0.18 3.61 37.12) = 99.999% kept QD PHE 34 - HB3 ARG+ 84 16.48 +/- 4.07 0.026% * 0.6804% (0.23 0.02 0.02) = 0.000% QE PHE 34 - HB3 ARG+ 84 16.16 +/- 3.24 0.012% * 1.2903% (0.45 0.02 0.02) = 0.000% HE22 GLN 102 - HB3 ARG+ 84 14.81 +/- 2.71 0.023% * 0.3112% (0.11 0.02 0.02) = 0.000% HZ PHE 34 - HB3 ARG+ 84 18.10 +/- 3.27 0.005% * 1.2903% (0.45 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 ARG+ 84 24.52 +/- 3.87 0.001% * 1.2903% (0.45 0.02 0.02) = 0.000% HN VAL 47 - HB3 ARG+ 84 20.92 +/- 2.31 0.002% * 0.5746% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2120 (7.33, 1.77, 31.52 ppm): 12 chemical-shift based assignments, quality = 0.168, support = 4.4, residual support = 37.1: O HN ARG+ 84 - HB2 ARG+ 84 3.62 +/- 0.11 94.997% * 94.7350% (0.17 4.40 37.12) = 99.986% kept HN ARG+ 84 - HB3 GLU- 18 10.75 +/- 2.61 4.684% * 0.2336% (0.09 0.02 0.02) = 0.012% QE PHE 34 - HB3 GLU- 18 11.85 +/- 0.93 0.094% * 0.4116% (0.16 0.02 0.02) = 0.000% QD PHE 34 - HB2 ARG+ 84 16.56 +/- 4.18 0.059% * 0.5228% (0.20 0.02 0.02) = 0.000% HZ PHE 34 - HB3 GLU- 18 13.00 +/- 1.40 0.062% * 0.4116% (0.16 0.02 0.02) = 0.000% QE PHE 34 - HB2 ARG+ 84 16.21 +/- 3.37 0.030% * 0.7595% (0.30 0.02 0.02) = 0.000% QD PHE 34 - HB3 GLU- 18 13.11 +/- 0.80 0.048% * 0.2834% (0.11 0.02 0.02) = 0.000% HZ PHE 34 - HB2 ARG+ 84 18.16 +/- 3.42 0.012% * 0.7595% (0.30 0.02 0.02) = 0.000% HN VAL 47 - HB3 GLU- 18 17.27 +/- 0.95 0.009% * 0.2502% (0.10 0.02 0.02) = 0.000% HN VAL 47 - HB2 ARG+ 84 21.60 +/- 2.25 0.003% * 0.4617% (0.18 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 GLU- 18 21.20 +/- 1.08 0.002% * 0.4116% (0.16 0.02 0.02) = 0.000% HZ2 TRP 51 - HB2 ARG+ 84 25.37 +/- 3.60 0.001% * 0.7595% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2121 (4.79, 1.76, 31.40 ppm): 8 chemical-shift based assignments, quality = 0.298, support = 2.32, residual support = 16.3: HA LYS+ 113 - HB3 GLU- 18 5.01 +/- 1.09 90.836% * 97.2147% (0.30 2.32 16.30) = 99.950% kept HA ASP- 115 - HB3 GLU- 18 8.99 +/- 1.35 5.170% * 0.5378% (0.19 0.02 0.02) = 0.031% HA LYS+ 113 - HB2 ARG+ 84 12.53 +/- 2.52 1.423% * 0.4180% (0.15 0.02 0.02) = 0.007% HA PRO 116 - HB3 GLU- 18 11.93 +/- 1.24 0.680% * 0.6777% (0.24 0.02 0.02) = 0.005% HA PRO 116 - HB2 ARG+ 84 11.61 +/- 1.07 0.885% * 0.3377% (0.12 0.02 0.02) = 0.003% HA ASP- 115 - HB2 ARG+ 84 12.13 +/- 1.81 0.898% * 0.2680% (0.10 0.02 0.02) = 0.003% HA GLU- 107 - HB3 GLU- 18 18.05 +/- 2.00 0.067% * 0.3645% (0.13 0.02 0.02) = 0.000% HA GLU- 107 - HB2 ARG+ 84 19.84 +/- 2.16 0.041% * 0.1817% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.06 A, kept. Peak 2124 (4.29, 1.77, 31.45 ppm): 22 chemical-shift based assignments, quality = 0.106, support = 2.42, residual support = 37.1: O HA ARG+ 84 - HB2 ARG+ 84 2.60 +/- 0.10 95.132% * 79.7695% (0.11 2.43 37.12) = 99.944% kept HA SER 85 - HB2 ARG+ 84 4.55 +/- 0.13 3.557% * 0.8087% (0.13 0.02 12.39) = 0.038% HA SER 85 - HB3 GLU- 18 9.35 +/- 1.96 0.634% * 1.1604% (0.19 0.02 0.02) = 0.010% HA ARG+ 84 - HB3 GLU- 18 10.71 +/- 2.50 0.586% * 0.9437% (0.15 0.02 0.02) = 0.007% HA PRO 104 - HB3 GLU- 18 12.34 +/- 2.29 0.024% * 1.0880% (0.17 0.02 0.02) = 0.000% HA LEU 90 - HB2 ARG+ 84 12.86 +/- 2.01 0.010% * 1.2254% (0.20 0.02 0.02) = 0.000% HA PRO 104 - HB2 ARG+ 84 12.46 +/- 1.94 0.015% * 0.7582% (0.12 0.02 0.02) = 0.000% HA ALA 91 - HB2 ARG+ 84 13.59 +/- 2.38 0.013% * 0.8587% (0.14 0.02 0.02) = 0.000% HA LEU 90 - HB3 GLU- 18 15.35 +/- 1.83 0.003% * 1.7582% (0.28 0.02 0.02) = 0.000% HA THR 106 - HB3 GLU- 18 16.06 +/- 2.23 0.003% * 1.7898% (0.29 0.02 0.02) = 0.000% HA ILE 29 - HB3 GLU- 18 13.39 +/- 0.88 0.006% * 0.5536% (0.09 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 18 16.09 +/- 1.07 0.002% * 1.2321% (0.20 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 18 17.03 +/- 3.05 0.005% * 0.4473% (0.07 0.02 0.02) = 0.000% HA GLU- 75 - HB2 ARG+ 84 14.28 +/- 2.55 0.006% * 0.3117% (0.05 0.02 0.02) = 0.000% HA THR 106 - HB2 ARG+ 84 17.30 +/- 2.01 0.002% * 1.2473% (0.20 0.02 0.02) = 0.000% HA VAL 65 - HB2 ARG+ 84 20.34 +/- 3.17 0.001% * 0.7078% (0.11 0.02 0.02) = 0.000% HA VAL 65 - HB3 GLU- 18 20.17 +/- 2.51 0.001% * 1.0155% (0.16 0.02 0.02) = 0.000% HA ILE 29 - HB2 ARG+ 84 19.42 +/- 3.08 0.001% * 0.3858% (0.06 0.02 0.02) = 0.000% HD3 PRO 59 - HB3 GLU- 18 24.86 +/- 1.96 0.000% * 1.1604% (0.19 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 18 26.76 +/- 2.04 0.000% * 1.1604% (0.19 0.02 0.02) = 0.000% HD3 PRO 59 - HB2 ARG+ 84 27.81 +/- 3.09 0.000% * 0.8087% (0.13 0.02 0.02) = 0.000% HA PRO 52 - HB2 ARG+ 84 31.53 +/- 3.15 0.000% * 0.8087% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2125 (4.27, 2.01, 31.57 ppm): 13 chemical-shift based assignments, quality = 0.0729, support = 0.0181, residual support = 0.0181: HA GLU- 75 - HB VAL 73 7.20 +/- 0.81 90.415% * 9.4721% (0.08 0.02 0.02) = 90.452% kept HA VAL 65 - HB VAL 73 13.73 +/- 1.57 3.790% * 10.4683% (0.09 0.02 0.02) = 4.190% HA ARG+ 84 - HB VAL 73 14.94 +/- 3.08 3.019% * 10.5383% (0.09 0.02 0.02) = 3.361% HA SER 85 - HB VAL 73 17.62 +/- 2.75 0.739% * 10.1928% (0.09 0.02 0.02) = 0.796% HA THR 106 - HB VAL 73 17.02 +/- 2.92 0.849% * 5.5568% (0.05 0.02 0.02) = 0.498% HD3 PRO 59 - HB VAL 73 22.89 +/- 2.77 0.187% * 10.1928% (0.09 0.02 0.02) = 0.201% HA LYS+ 108 - HB VAL 73 21.53 +/- 4.23 0.438% * 3.2599% (0.03 0.02 0.02) = 0.151% HA2 GLY 114 - HB VAL 73 21.22 +/- 2.53 0.191% * 5.9796% (0.05 0.02 0.02) = 0.121% HA ALA 91 - HB VAL 73 25.24 +/- 4.04 0.082% * 9.9910% (0.09 0.02 0.02) = 0.087% HA GLU- 56 - HB VAL 73 25.14 +/- 2.07 0.068% * 7.2550% (0.06 0.02 0.02) = 0.052% HA PRO 59 - HB VAL 73 22.99 +/- 1.84 0.132% * 2.9366% (0.02 0.02 0.02) = 0.041% HA LEU 90 - HB VAL 73 26.07 +/- 3.99 0.069% * 3.9640% (0.03 0.02 0.02) = 0.029% HA PRO 52 - HB VAL 73 30.30 +/- 1.45 0.019% * 10.1928% (0.09 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 20 structures by 1.70 A, eliminated. Peak unassigned. Peak 2127 (3.16, 3.15, 31.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2128 (3.16, 1.77, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.247, support = 2.08, residual support = 37.1: O T HD3 ARG+ 84 - HB2 ARG+ 84 2.77 +/- 0.41 99.525% * 94.0950% (0.25 2.08 37.12) = 99.998% kept T HD3 ARG+ 84 - HB3 GLU- 18 10.81 +/- 2.78 0.217% * 0.3681% (0.10 0.02 0.02) = 0.001% HB3 HIS+ 98 - HB2 ARG+ 84 13.05 +/- 3.25 0.121% * 0.4945% (0.14 0.02 0.02) = 0.001% HD3 PRO 35 - HB2 ARG+ 84 17.99 +/- 6.40 0.048% * 1.0551% (0.29 0.02 0.02) = 0.001% HB3 HIS+ 98 - HB3 GLU- 18 10.66 +/- 1.34 0.076% * 0.2011% (0.05 0.02 0.02) = 0.000% HB3 PHE 34 - HB2 ARG+ 84 19.66 +/- 5.43 0.005% * 1.2465% (0.34 0.02 0.02) = 0.000% HD3 PRO 35 - HB3 GLU- 18 15.94 +/- 0.85 0.004% * 0.4291% (0.12 0.02 0.02) = 0.000% HB3 PHE 34 - HB3 GLU- 18 16.60 +/- 0.95 0.003% * 0.5069% (0.14 0.02 0.02) = 0.000% T HD2 ARG+ 53 - HB3 GLU- 18 25.79 +/- 2.79 0.000% * 0.3466% (0.09 0.02 0.02) = 0.000% T HD2 ARG+ 53 - HB2 ARG+ 84 31.04 +/- 4.77 0.000% * 0.8524% (0.23 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ARG+ 84 25.40 +/- 2.67 0.000% * 0.2877% (0.08 0.02 0.02) = 0.000% T HA1 GLY 58 - HB3 GLU- 18 22.44 +/- 0.94 0.000% * 0.1170% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2129 (2.20, 1.77, 31.42 ppm): 32 chemical-shift based assignments, quality = 0.0949, support = 1.75, residual support = 22.8: O HG3 GLU- 18 - HB3 GLU- 18 2.97 +/- 0.14 70.975% * 34.1117% (0.16 3.00 39.12) = 58.303% kept HB2 LYS+ 113 - HB3 GLU- 18 4.15 +/- 1.49 28.588% * 60.5672% (0.33 2.62 16.30) = 41.696% HB VAL 99 - HB3 GLU- 18 11.81 +/- 2.85 0.040% * 0.3209% (0.23 0.02 0.02) = 0.000% HB3 PRO 104 - HB3 GLU- 18 10.90 +/- 1.69 0.037% * 0.1753% (0.13 0.02 0.02) = 0.000% HB2 ASP- 82 - HB2 ARG+ 84 8.82 +/- 0.58 0.118% * 0.0537% (0.04 0.02 2.30) = 0.000% HB2 LYS+ 113 - HB2 ARG+ 84 12.95 +/- 2.65 0.026% * 0.2391% (0.17 0.02 0.02) = 0.000% HB3 PRO 104 - HB2 ARG+ 84 11.30 +/- 1.85 0.068% * 0.0905% (0.06 0.02 0.02) = 0.000% HG3 GLU- 18 - HB2 ARG+ 84 12.81 +/- 2.49 0.024% * 0.1174% (0.08 0.02 0.02) = 0.000% HB2 ASP- 82 - HB3 GLU- 18 13.47 +/- 2.99 0.027% * 0.1040% (0.07 0.02 0.02) = 0.000% HB VAL 99 - HB2 ARG+ 84 13.83 +/- 2.39 0.016% * 0.1657% (0.12 0.02 0.02) = 0.000% HG3 MET 118 - HB3 GLU- 18 15.00 +/- 3.24 0.015% * 0.1594% (0.11 0.02 0.02) = 0.000% HG2 GLN 102 - HB2 ARG+ 84 15.35 +/- 3.54 0.027% * 0.0477% (0.03 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLU- 18 16.83 +/- 2.00 0.003% * 0.3209% (0.23 0.02 0.02) = 0.000% HG3 MET 118 - HB2 ARG+ 84 15.79 +/- 2.99 0.012% * 0.0823% (0.06 0.02 0.02) = 0.000% HB3 GLU- 75 - HB2 ARG+ 84 14.11 +/- 1.73 0.010% * 0.0413% (0.03 0.02 0.02) = 0.000% HB3 GLU- 75 - HB3 GLU- 18 16.22 +/- 2.84 0.004% * 0.0801% (0.06 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 GLU- 18 19.87 +/- 1.92 0.001% * 0.2458% (0.18 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 18 22.29 +/- 3.69 0.001% * 0.2645% (0.19 0.02 0.02) = 0.000% HG2 GLN 102 - HB3 GLU- 18 17.11 +/- 2.50 0.002% * 0.0925% (0.07 0.02 0.02) = 0.000% HG3 GLU- 109 - HB2 ARG+ 84 21.54 +/- 2.20 0.001% * 0.1657% (0.12 0.02 0.02) = 0.000% HG3 GLU- 107 - HB2 ARG+ 84 21.05 +/- 2.26 0.001% * 0.1269% (0.09 0.02 0.02) = 0.000% HG3 MET 126 - HB2 ARG+ 84 25.68 +/- 4.54 0.001% * 0.1844% (0.13 0.02 0.02) = 0.000% HG2 MET 126 - HB2 ARG+ 84 25.50 +/- 4.38 0.000% * 0.2164% (0.15 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLU- 18 27.11 +/- 1.72 0.000% * 0.4631% (0.33 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 18 22.44 +/- 0.94 0.000% * 0.1549% (0.11 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 18 27.46 +/- 3.43 0.000% * 0.4190% (0.30 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 18 27.77 +/- 3.30 0.000% * 0.3570% (0.26 0.02 0.02) = 0.000% HB2 GLU- 50 - HB2 ARG+ 84 27.08 +/- 3.23 0.000% * 0.1366% (0.10 0.02 0.02) = 0.000% HG3 GLU- 54 - HB2 ARG+ 84 31.28 +/- 4.33 0.000% * 0.2391% (0.17 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 ARG+ 84 25.40 +/- 2.67 0.000% * 0.0800% (0.06 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 18 27.72 +/- 2.48 0.000% * 0.1165% (0.08 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ARG+ 84 32.65 +/- 3.14 0.000% * 0.0602% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2130 (2.05, 1.77, 31.43 ppm): Eliminated by volume filter. No tentative assignment possible. 26 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HG3 PRO 86 - HB2 ARG+ 84 8.10 +/- 0.46 16.445% * 4.9141% (0.17 0.02 0.02) = 29.917% T HB2 PRO 112 - HB3 GLU- 18 7.05 +/- 2.32 36.386% * 1.8360% (0.06 0.02 0.02) = 24.731% HG3 PRO 86 - HB3 GLU- 18 10.11 +/- 1.68 6.216% * 8.9535% (0.32 0.02 0.02) = 20.605% T HB3 PRO 112 - HB3 GLU- 18 7.31 +/- 2.25 26.463% * 1.4315% (0.05 0.02 0.02) = 14.024% T HB3 LYS+ 110 - HB3 GLU- 18 13.20 +/- 1.81 0.818% * 7.4289% (0.26 0.02 0.02) = 2.249% HB3 GLU- 75 - HB2 ARG+ 84 14.11 +/- 1.73 1.008% * 3.5415% (0.12 0.02 0.02) = 1.322% HG2 PRO 116 - HB3 GLU- 18 11.47 +/- 1.28 2.656% * 1.2556% (0.04 0.02 0.02) = 1.234% T HB3 PRO 31 - HB3 GLU- 18 12.98 +/- 0.51 1.139% * 2.5795% (0.09 0.02 0.02) = 1.087% HG2 PRO 116 - HB2 ARG+ 84 11.03 +/- 1.88 3.665% * 0.6891% (0.02 0.02 0.02) = 0.935% HB3 GLU- 75 - HB3 GLU- 18 16.22 +/- 2.84 0.294% * 6.4527% (0.23 0.02 0.02) = 0.702% T HB2 PRO 112 - HB2 ARG+ 84 12.27 +/- 1.99 1.656% * 1.0077% (0.04 0.02 0.02) = 0.618% T HB3 PRO 112 - HB2 ARG+ 84 12.51 +/- 1.97 1.692% * 0.7857% (0.03 0.02 0.02) = 0.492% T HB3 LYS+ 110 - HB2 ARG+ 84 16.57 +/- 1.95 0.317% * 4.0773% (0.14 0.02 0.02) = 0.478% T HB VAL 62 - HB3 GLU- 18 19.88 +/- 1.74 0.090% * 8.9535% (0.32 0.02 0.02) = 0.297% HB2 LYS+ 44 - HB3 GLU- 18 16.68 +/- 0.84 0.253% * 2.5795% (0.09 0.02 0.02) = 0.242% HB2 GLU- 45 - HB3 GLU- 18 21.35 +/- 0.68 0.058% * 9.0939% (0.32 0.02 0.02) = 0.195% HB3 GLU- 107 - HB3 GLU- 18 19.39 +/- 1.79 0.081% * 6.0017% (0.21 0.02 0.02) = 0.181% T HB3 PRO 31 - HB2 ARG+ 84 17.16 +/- 2.63 0.297% * 1.4158% (0.05 0.02 0.02) = 0.156% T HB VAL 62 - HB2 ARG+ 84 22.21 +/- 2.92 0.077% * 4.9141% (0.17 0.02 0.02) = 0.141% HB3 GLU- 45 - HB3 GLU- 18 21.56 +/- 0.79 0.056% * 4.5159% (0.16 0.02 0.02) = 0.093% HB3 GLU- 107 - HB2 ARG+ 84 21.21 +/- 2.37 0.075% * 3.2940% (0.12 0.02 0.02) = 0.091% HB2 LYS+ 44 - HB2 ARG+ 84 19.25 +/- 2.00 0.158% * 1.4158% (0.05 0.02 0.02) = 0.083% HB2 GLU- 45 - HB2 ARG+ 84 24.02 +/- 1.96 0.030% * 4.9911% (0.18 0.02 0.02) = 0.056% HG3 ARG+ 53 - HB3 GLU- 18 25.36 +/- 2.76 0.025% * 3.4820% (0.12 0.02 0.02) = 0.033% HB3 GLU- 45 - HB2 ARG+ 84 24.38 +/- 2.62 0.033% * 2.4785% (0.09 0.02 0.02) = 0.030% T HG3 ARG+ 53 - HB2 ARG+ 84 30.36 +/- 4.78 0.012% * 1.9111% (0.07 0.02 0.02) = 0.008% Peak unassigned. Peak 2132 (1.78, 2.01, 31.43 ppm): 13 chemical-shift based assignments, quality = 0.25, support = 1.93, residual support = 39.1: O HB3 GLU- 18 - HB2 GLU- 18 1.75 +/- 0.00 98.682% * 90.1959% (0.25 1.93 39.12) = 99.986% kept HB3 LYS+ 113 - HB2 GLU- 18 5.06 +/- 1.57 1.303% * 0.9778% (0.26 0.02 16.30) = 0.014% HB2 ARG+ 84 - HB2 GLU- 18 12.15 +/- 2.95 0.007% * 0.3045% (0.08 0.02 0.02) = 0.000% HB VAL 94 - HB2 GLU- 18 9.30 +/- 0.88 0.005% * 0.2139% (0.06 0.02 0.43) = 0.000% HG2 PRO 31 - HB2 GLU- 18 12.27 +/- 0.94 0.001% * 1.2184% (0.33 0.02 0.02) = 0.000% HB3 PRO 116 - HB2 GLU- 18 14.15 +/- 1.20 0.000% * 1.2211% (0.33 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB2 GLU- 18 16.33 +/- 1.74 0.000% * 0.9778% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB2 GLU- 18 16.59 +/- 1.80 0.000% * 0.8867% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 44 - HB2 GLU- 18 16.18 +/- 1.16 0.000% * 0.7406% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB2 GLU- 18 19.39 +/- 2.43 0.000% * 0.9332% (0.25 0.02 0.02) = 0.000% HB2 GLU- 109 - HB2 GLU- 18 17.65 +/- 2.90 0.000% * 0.2417% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB2 GLU- 18 23.37 +/- 1.73 0.000% * 1.1551% (0.31 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB2 GLU- 18 23.60 +/- 2.01 0.000% * 0.9332% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2133 (1.12, 4.36, 72.96 ppm): 7 chemical-shift based assignments, quality = 0.222, support = 3.35, residual support = 22.4: O QG2 THR 61 - HB THR 61 2.16 +/- 0.02 99.997% * 96.0792% (0.22 3.35 22.39) = 100.000% kept HG LEU 74 - HB THR 61 16.59 +/- 2.51 0.001% * 0.8858% (0.34 0.02 0.02) = 0.000% QG2 THR 96 - HB THR 61 17.57 +/- 2.59 0.001% * 0.8864% (0.34 0.02 0.02) = 0.000% QB ALA 33 - HB THR 61 16.80 +/- 1.21 0.000% * 0.6089% (0.24 0.02 0.02) = 0.000% QG2 THR 79 - HB THR 61 20.02 +/- 4.87 0.001% * 0.2210% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 32 - HB THR 61 20.82 +/- 1.85 0.000% * 0.6089% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 111 - HB THR 61 28.30 +/- 3.08 0.000% * 0.7098% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2134 (0.96, 4.36, 72.99 ppm): 9 chemical-shift based assignments, quality = 0.204, support = 3.89, residual support = 28.2: QG2 VAL 62 - HB THR 61 5.13 +/- 0.47 62.010% * 95.8932% (0.21 3.90 28.29) = 99.590% kept HG3 LYS+ 63 - HB THR 61 6.08 +/- 1.07 32.117% * 0.6632% (0.28 0.02 6.38) = 0.357% QG2 ILE 29 - HB THR 61 10.33 +/- 2.33 3.410% * 0.5614% (0.23 0.02 0.02) = 0.032% HG12 ILE 29 - HB THR 61 12.89 +/- 3.29 1.839% * 0.4566% (0.19 0.02 0.02) = 0.014% QG2 VAL 99 - HB THR 61 13.60 +/- 2.50 0.321% * 0.8210% (0.34 0.02 0.02) = 0.004% HG12 ILE 68 - HB THR 61 14.05 +/- 1.54 0.188% * 0.5614% (0.23 0.02 0.02) = 0.002% HG LEU 74 - HB THR 61 16.59 +/- 2.51 0.087% * 0.6335% (0.26 0.02 0.02) = 0.001% QG1 VAL 105 - HB THR 61 22.81 +/- 3.69 0.014% * 0.2164% (0.09 0.02 0.02) = 0.000% QD1 LEU 17 - HB THR 61 21.25 +/- 2.23 0.015% * 0.1932% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.06 A, kept. Peak 2135 (0.83, 1.77, 31.44 ppm): 24 chemical-shift based assignments, quality = 0.31, support = 2.32, residual support = 16.1: HG2 LYS+ 113 - HB3 GLU- 18 4.87 +/- 1.07 27.041% * 91.8437% (0.31 2.35 16.30) = 98.578% kept HG3 LYS+ 113 - HB3 GLU- 18 5.05 +/- 1.02 20.776% * 0.6910% (0.28 0.02 16.30) = 0.570% QD2 LEU 17 - HB2 ARG+ 84 4.72 +/- 1.11 30.636% * 0.3311% (0.13 0.02 5.38) = 0.403% QD2 LEU 17 - HB3 GLU- 18 5.89 +/- 1.01 12.498% * 0.6088% (0.25 0.02 29.34) = 0.302% QG1 VAL 94 - HB3 GLU- 18 7.38 +/- 1.08 2.777% * 0.7536% (0.30 0.02 0.43) = 0.083% QG1 VAL 94 - HB2 ARG+ 84 8.08 +/- 1.78 1.762% * 0.4099% (0.16 0.02 0.02) = 0.029% QB ALA 93 - HB2 ARG+ 84 9.26 +/- 2.68 2.263% * 0.0965% (0.04 0.02 0.02) = 0.009% HG2 LYS+ 113 - HB2 ARG+ 84 13.64 +/- 3.27 0.498% * 0.4247% (0.17 0.02 0.02) = 0.008% QD2 LEU 90 - HB2 ARG+ 84 11.06 +/- 1.91 0.450% * 0.2803% (0.11 0.02 0.02) = 0.005% HG3 LYS+ 113 - HB2 ARG+ 84 13.79 +/- 3.20 0.191% * 0.3759% (0.15 0.02 0.02) = 0.003% QB ALA 93 - HB3 GLU- 18 10.61 +/- 1.27 0.330% * 0.1774% (0.07 0.02 0.02) = 0.002% QD1 ILE 29 - HB3 GLU- 18 12.92 +/- 0.79 0.073% * 0.7536% (0.30 0.02 0.02) = 0.002% QD2 LEU 90 - HB3 GLU- 18 12.99 +/- 1.75 0.084% * 0.5153% (0.21 0.02 0.02) = 0.002% HB ILE 101 - HB3 GLU- 18 14.17 +/- 3.20 0.140% * 0.1986% (0.08 0.02 0.02) = 0.001% HB ILE 101 - HB2 ARG+ 84 13.60 +/- 3.45 0.167% * 0.1080% (0.04 0.02 0.02) = 0.001% HG2 LYS+ 117 - HB3 GLU- 18 16.51 +/- 1.77 0.034% * 0.4191% (0.17 0.02 0.02) = 0.001% QD2 LEU 67 - HB3 GLU- 18 13.65 +/- 0.79 0.041% * 0.2990% (0.12 0.02 0.02) = 0.000% HG LEU 74 - HB3 GLU- 18 15.02 +/- 2.26 0.038% * 0.2925% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB3 GLU- 18 16.24 +/- 1.85 0.035% * 0.2990% (0.12 0.02 0.02) = 0.000% QD1 ILE 29 - HB2 ARG+ 84 17.26 +/- 3.12 0.021% * 0.4099% (0.16 0.02 0.02) = 0.000% QD2 LEU 67 - HB2 ARG+ 84 13.59 +/- 1.83 0.051% * 0.1626% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 117 - HB2 ARG+ 84 16.35 +/- 1.62 0.026% * 0.2280% (0.09 0.02 0.02) = 0.000% HG LEU 74 - HB2 ARG+ 84 14.05 +/- 1.23 0.036% * 0.1591% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 117 - HB2 ARG+ 84 16.23 +/- 1.71 0.034% * 0.1626% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.22 A, kept. Peak 2136 (0.71, 2.02, 31.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2137 (8.72, 2.49, 31.14 ppm): 3 chemical-shift based assignments, quality = 0.359, support = 4.26, residual support = 25.8: O HN VAL 40 - HB VAL 40 3.24 +/- 0.47 99.941% * 98.8431% (0.36 4.26 25.78) = 100.000% kept HN ILE 101 - HB VAL 40 12.47 +/- 1.31 0.056% * 0.5624% (0.44 0.02 0.02) = 0.000% HN GLU- 56 - HB VAL 40 20.03 +/- 1.76 0.003% * 0.5945% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2138 (8.19, 1.72, 31.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2140 (7.33, 2.15, 31.04 ppm): 6 chemical-shift based assignments, quality = 0.247, support = 4.73, residual support = 40.1: O HN VAL 47 - HB VAL 47 2.63 +/- 0.62 99.351% * 97.7549% (0.25 4.73 40.05) = 99.997% kept HZ2 TRP 51 - HB VAL 47 8.20 +/- 1.12 0.350% * 0.4683% (0.28 0.02 2.60) = 0.002% QE PHE 34 - HB VAL 47 8.98 +/- 0.98 0.143% * 0.4683% (0.28 0.02 0.02) = 0.001% HZ PHE 34 - HB VAL 47 9.84 +/- 1.48 0.112% * 0.4683% (0.28 0.02 0.02) = 0.001% QD PHE 34 - HB VAL 47 10.65 +/- 0.77 0.043% * 0.4440% (0.26 0.02 0.02) = 0.000% HN ARG+ 84 - HB VAL 47 19.06 +/- 2.03 0.001% * 0.3964% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2141 (4.71, 1.72, 31.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2142 (4.69, 1.89, 31.14 ppm): 10 chemical-shift based assignments, quality = 0.136, support = 0.0166, residual support = 0.0166: HA THR 61 - HB3 GLU- 56 9.78 +/- 1.75 58.417% * 18.1895% (0.16 0.02 0.02) = 82.982% kept HA TYR 83 - HB3 GLN 102 11.24 +/- 2.22 33.849% * 4.7564% (0.04 0.02 0.02) = 12.573% HA THR 61 - HB3 GLN 102 21.83 +/- 3.96 2.328% * 9.4303% (0.08 0.02 0.02) = 1.714% HA ASN 119 - HB3 GLN 102 19.43 +/- 3.09 1.573% * 8.7635% (0.08 0.02 0.02) = 1.076% HA2 GLY 30 - HB3 GLU- 56 17.58 +/- 1.79 1.948% * 5.2404% (0.05 0.02 0.02) = 0.797% HA ASN 89 - HB3 GLN 102 23.10 +/- 3.77 0.660% * 8.4762% (0.08 0.02 0.02) = 0.437% HA2 GLY 30 - HB3 GLN 102 20.04 +/- 2.36 0.949% * 2.7169% (0.02 0.02 0.02) = 0.201% HA TYR 83 - HB3 GLU- 56 25.70 +/- 2.36 0.242% * 9.1742% (0.08 0.02 0.02) = 0.173% HA ASN 89 - HB3 GLU- 56 39.58 +/- 3.72 0.021% * 16.3492% (0.15 0.02 0.02) = 0.027% HA ASN 119 - HB3 GLU- 56 39.85 +/- 2.92 0.014% * 16.9033% (0.15 0.02 0.02) = 0.019% Distance limit 5.50 A violated in 20 structures by 4.28 A, eliminated. Peak unassigned. Peak 2143 (4.26, 2.48, 31.16 ppm): 15 chemical-shift based assignments, quality = 0.289, support = 0.0102, residual support = 0.0102: HA VAL 65 - HB VAL 40 11.70 +/- 2.51 44.669% * 8.4081% (0.57 0.02 0.02) = 50.930% kept HA ARG+ 84 - HB VAL 40 16.54 +/- 3.92 11.541% * 8.8097% (0.60 0.02 0.02) = 13.787% HA GLU- 75 - HB VAL 40 14.88 +/- 1.11 8.055% * 10.9047% (0.74 0.02 0.02) = 11.911% HA GLU- 56 - HB VAL 40 18.40 +/- 2.01 2.802% * 10.6177% (0.72 0.02 0.02) = 4.034% HA PRO 59 - HB VAL 40 17.15 +/- 1.53 4.356% * 6.6731% (0.45 0.02 0.02) = 3.941% HD3 PRO 59 - HB VAL 40 17.38 +/- 1.28 3.643% * 7.5574% (0.51 0.02 0.02) = 3.733% HA SER 85 - HB VAL 40 18.89 +/- 3.13 2.632% * 7.5574% (0.51 0.02 0.02) = 2.697% HA LYS+ 108 - HB VAL 40 24.23 +/- 4.95 2.072% * 7.1173% (0.48 0.02 0.02) = 2.000% HA2 GLY 114 - HB VAL 40 20.99 +/- 1.82 1.343% * 9.8669% (0.67 0.02 0.02) = 1.797% HA SER 49 - HB VAL 40 15.45 +/- 0.84 7.509% * 1.6976% (0.11 0.02 0.02) = 1.729% HA GLU- 18 - HB VAL 40 15.54 +/- 1.55 7.880% * 1.4890% (0.10 0.02 0.02) = 1.591% HA PRO 52 - HB VAL 40 22.35 +/- 1.50 0.749% * 7.5574% (0.51 0.02 0.02) = 0.768% HA THR 106 - HB VAL 40 21.27 +/- 2.97 1.965% * 2.4494% (0.17 0.02 0.02) = 0.653% HA ALA 91 - HB VAL 40 27.23 +/- 2.96 0.296% * 7.1173% (0.48 0.02 0.02) = 0.285% HA GLU- 54 - HB VAL 40 23.98 +/- 1.64 0.490% * 2.1773% (0.15 0.02 0.02) = 0.145% Distance limit 5.50 A violated in 20 structures by 6.20 A, eliminated. Peak unassigned. Peak 2144 (2.21, 1.74, 31.32 ppm): 14 chemical-shift based assignments, quality = 0.0961, support = 2.41, residual support = 31.4: O HG3 GLU- 18 - HB3 GLU- 18 2.97 +/- 0.14 71.280% * 59.9503% (0.12 3.00 39.12) = 80.279% kept HB2 LYS+ 113 - HB3 GLU- 18 4.15 +/- 1.49 28.655% * 36.6334% (0.08 2.62 16.30) = 19.721% HG3 MET 118 - HB3 GLU- 18 15.00 +/- 3.24 0.015% * 0.3467% (0.10 0.02 0.02) = 0.000% HB VAL 99 - HB3 GLU- 18 11.81 +/- 2.85 0.041% * 0.1080% (0.03 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLU- 18 16.83 +/- 2.00 0.003% * 0.4320% (0.13 0.02 0.02) = 0.000% HG3 GLU- 75 - HB3 GLU- 18 16.47 +/- 2.62 0.003% * 0.1941% (0.06 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 GLU- 18 19.87 +/- 1.92 0.001% * 0.4096% (0.12 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 18 22.29 +/- 3.69 0.001% * 0.4178% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 18 22.44 +/- 0.94 0.000% * 0.1523% (0.05 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 18 27.77 +/- 3.30 0.000% * 0.4320% (0.13 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLU- 18 27.11 +/- 1.72 0.000% * 0.3467% (0.10 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 18 27.72 +/- 2.48 0.000% * 0.2974% (0.09 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 18 27.46 +/- 3.43 0.000% * 0.1941% (0.06 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 18 25.02 +/- 1.58 0.000% * 0.0857% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2145 (1.77, 1.76, 31.32 ppm): 1 diagonal assignment: HB3 GLU- 18 - HB3 GLU- 18 (0.54) kept Peak 2146 (1.75, 1.88, 31.12 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 ARG+ 84 - HB3 GLN 102 15.06 +/- 3.16 41.375% * 29.3000% (0.05 0.02 0.02) = 48.644% HB VAL 94 - HB3 GLN 102 15.53 +/- 2.14 28.966% * 31.5294% (0.06 0.02 0.02) = 36.646% HB3 GLU- 18 - HB3 GLN 102 16.61 +/- 3.10 27.569% * 12.2617% (0.02 0.02 0.02) = 13.564% HB3 GLU- 50 - HB3 GLN 102 28.84 +/- 3.48 1.229% * 14.6473% (0.03 0.02 0.02) = 0.722% HB3 ARG+ 53 - HB3 GLN 102 30.81 +/- 2.92 0.862% * 12.2617% (0.02 0.02 0.02) = 0.424% Peak unassigned. Peak 2147 (1.69, 1.48, 31.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2148 (1.52, 1.74, 31.23 ppm): 8 chemical-shift based assignments, quality = 0.118, support = 0.0111, residual support = 0.0111: QG2 VAL 80 - HB3 GLU- 18 13.03 +/- 2.88 41.567% * 18.8629% (0.21 0.02 0.02) = 55.385% kept HG LEU 43 - HB3 GLU- 18 16.50 +/- 0.60 10.609% * 22.2839% (0.25 0.02 0.02) = 16.700% HB2 LYS+ 72 - HB3 GLU- 18 17.72 +/- 1.52 6.914% * 13.3369% (0.15 0.02 0.02) = 6.513% HB3 LEU 23 - HB3 GLU- 18 17.11 +/- 1.24 8.451% * 10.5613% (0.12 0.02 0.02) = 6.304% HG3 LYS+ 72 - HB3 GLU- 18 18.93 +/- 1.63 4.660% * 16.1814% (0.18 0.02 0.02) = 5.326% HG LEU 74 - HB3 GLU- 18 15.02 +/- 2.26 17.320% * 4.0867% (0.05 0.02 0.02) = 5.000% HD3 LYS+ 108 - HB3 GLU- 18 20.88 +/- 2.58 3.779% * 10.5613% (0.12 0.02 0.02) = 2.819% QG2 THR 24 - HB3 GLU- 18 17.86 +/- 0.94 6.701% * 4.1255% (0.05 0.02 0.02) = 1.953% Distance limit 5.50 A violated in 20 structures by 7.53 A, eliminated. Peak unassigned. Peak 2149 (1.15, 1.72, 31.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2150 (0.90, 2.48, 31.14 ppm): 13 chemical-shift based assignments, quality = 0.275, support = 2.33, residual support = 25.8: O QG1 VAL 40 - HB VAL 40 2.12 +/- 0.02 97.253% * 83.9582% (0.28 2.33 25.78) = 99.937% kept QD1 LEU 67 - HB VAL 40 5.38 +/- 1.65 2.516% * 1.9042% (0.73 0.02 0.02) = 0.059% HG13 ILE 68 - HB VAL 40 6.90 +/- 1.44 0.171% * 1.8541% (0.71 0.02 0.02) = 0.004% QG1 VAL 47 - HB VAL 40 10.05 +/- 1.42 0.013% * 1.9212% (0.73 0.02 0.02) = 0.000% QG1 VAL 80 - HB VAL 40 14.31 +/- 4.13 0.010% * 1.4682% (0.56 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 40 9.91 +/- 1.37 0.014% * 0.8613% (0.33 0.02 0.02) = 0.000% QG2 VAL 47 - HB VAL 40 10.06 +/- 1.47 0.012% * 0.8613% (0.33 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 40 10.52 +/- 1.30 0.009% * 1.0796% (0.41 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 40 16.77 +/- 3.04 0.001% * 1.9170% (0.73 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 40 20.45 +/- 3.64 0.000% * 1.8832% (0.72 0.02 0.02) = 0.000% QG1 VAL 122 - HB VAL 40 17.80 +/- 2.25 0.000% * 1.1653% (0.44 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 40 21.89 +/- 4.55 0.000% * 0.7898% (0.30 0.02 0.02) = 0.000% QG2 VAL 122 - HB VAL 40 17.72 +/- 2.90 0.001% * 0.3365% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2151 (0.73, 2.48, 31.15 ppm): 7 chemical-shift based assignments, quality = 0.563, support = 2.96, residual support = 25.8: O QG2 VAL 40 - HB VAL 40 2.12 +/- 0.01 99.011% * 97.5883% (0.56 2.96 25.78) = 99.992% kept HG3 LYS+ 66 - HB VAL 40 11.71 +/- 2.79 0.687% * 0.7797% (0.66 0.02 0.02) = 0.006% QD1 ILE 68 - HB VAL 40 6.26 +/- 1.24 0.271% * 0.7955% (0.68 0.02 0.02) = 0.002% HG3 LYS+ 44 - HB VAL 40 9.96 +/- 0.71 0.010% * 0.2055% (0.18 0.02 0.02) = 0.000% QG2 ILE 48 - HB VAL 40 10.85 +/- 0.61 0.006% * 0.2812% (0.24 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 40 10.52 +/- 1.30 0.009% * 0.1443% (0.12 0.02 0.02) = 0.000% QG2 ILE 101 - HB VAL 40 11.19 +/- 1.29 0.006% * 0.2055% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2153 (8.92, 1.90, 30.88 ppm): 8 chemical-shift based assignments, quality = 0.418, support = 4.83, residual support = 29.3: O HN GLN 102 - HB3 GLN 102 2.49 +/- 0.25 99.957% * 97.5264% (0.42 4.83 29.32) = 100.000% kept HN THR 96 - HB3 GLN 102 11.36 +/- 1.85 0.030% * 0.3440% (0.36 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 GLN 102 16.91 +/- 3.37 0.004% * 0.2880% (0.30 0.02 0.02) = 0.000% HN ARG+ 22 - HB3 GLU- 56 15.44 +/- 1.76 0.004% * 0.2757% (0.29 0.02 0.02) = 0.000% HN PHE 21 - HB3 GLU- 56 16.36 +/- 1.76 0.002% * 0.4159% (0.43 0.02 0.02) = 0.000% HN PHE 21 - HB3 GLN 102 18.23 +/- 2.51 0.002% * 0.4344% (0.45 0.02 0.02) = 0.000% HN GLN 102 - HB3 GLU- 56 27.02 +/- 2.66 0.000% * 0.3865% (0.40 0.02 0.02) = 0.000% HN THR 96 - HB3 GLU- 56 27.19 +/- 1.57 0.000% * 0.3293% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2154 (8.78, 2.11, 30.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2155 (8.77, 1.98, 30.81 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN THR 95 - HB2 GLU- 18 8.66 +/- 1.18 71.986% * 2.6338% (0.05 0.02 0.02) = 38.158% HN THR 95 - HB3 GLU- 109 13.89 +/- 1.94 7.508% * 25.0787% (0.47 0.02 0.02) = 37.894% HN PHE 34 - HB3 GLU- 109 22.90 +/- 5.98 2.385% * 26.1603% (0.49 0.02 0.02) = 12.555% HN SER 69 - HB2 GLU- 18 12.01 +/- 0.90 12.424% * 1.9950% (0.04 0.02 0.02) = 4.988% HN SER 69 - HB3 GLU- 109 20.07 +/- 3.76 0.917% * 18.9963% (0.36 0.02 0.02) = 3.505% HN PHE 34 - HB2 GLU- 18 14.27 +/- 0.79 4.163% * 2.7474% (0.05 0.02 0.02) = 2.302% HN VAL 62 - HB3 GLU- 109 29.42 +/- 4.08 0.091% * 20.2608% (0.38 0.02 0.02) = 0.372% HN VAL 62 - HB2 GLU- 18 20.44 +/- 1.94 0.527% * 2.1278% (0.04 0.02 0.02) = 0.226% Peak unassigned. Peak 2157 (4.47, 1.90, 30.85 ppm): 18 chemical-shift based assignments, quality = 0.613, support = 1.3, residual support = 25.2: HA ILE 101 - HB3 GLN 102 4.42 +/- 0.17 60.345% * 83.3847% (0.62 1.31 25.34) = 99.257% kept HA GLU- 50 - HB3 GLU- 56 7.54 +/- 2.96 19.925% * 0.8023% (0.39 0.02 0.02) = 0.315% HA ILE 100 - HB3 GLN 102 6.87 +/- 1.04 8.671% * 1.3433% (0.65 0.02 0.02) = 0.230% HA ASN 76 - HB3 GLN 102 7.35 +/- 1.75 7.041% * 1.0661% (0.52 0.02 0.02) = 0.148% HA SER 77 - HB3 GLN 102 8.71 +/- 1.93 2.054% * 0.5425% (0.26 0.02 0.02) = 0.022% HA CYS 123 - HB3 GLN 102 14.72 +/- 3.29 1.061% * 0.7226% (0.35 0.02 0.02) = 0.015% HA VAL 99 - HB3 GLN 102 10.03 +/- 1.32 0.811% * 0.6597% (0.32 0.02 0.02) = 0.011% HA PRO 86 - HB3 GLN 102 17.84 +/- 2.79 0.045% * 1.4682% (0.71 0.02 0.02) = 0.001% HA LYS+ 32 - HB3 GLN 102 17.92 +/- 2.04 0.022% * 1.5764% (0.76 0.02 0.02) = 0.001% HA LYS+ 32 - HB3 GLU- 56 20.47 +/- 1.64 0.007% * 1.3677% (0.66 0.02 0.02) = 0.000% HA ILE 100 - HB3 GLU- 56 23.18 +/- 2.76 0.004% * 1.1655% (0.56 0.02 0.02) = 0.000% HA VAL 99 - HB3 GLU- 56 20.71 +/- 1.89 0.007% * 0.5724% (0.28 0.02 0.02) = 0.000% HA ILE 101 - HB3 GLU- 56 25.31 +/- 2.38 0.002% * 1.1074% (0.54 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 56 27.73 +/- 2.48 0.001% * 0.9250% (0.45 0.02 0.02) = 0.000% HA GLU- 50 - HB3 GLN 102 29.08 +/- 2.62 0.001% * 0.9248% (0.45 0.02 0.02) = 0.000% HA SER 77 - HB3 GLU- 56 27.91 +/- 3.23 0.001% * 0.4707% (0.23 0.02 0.02) = 0.000% HA PRO 86 - HB3 GLU- 56 32.71 +/- 3.05 0.000% * 1.2738% (0.62 0.02 0.02) = 0.000% HA CYS 123 - HB3 GLU- 56 38.57 +/- 3.46 0.000% * 0.6270% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2159 (2.33, 2.11, 30.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2161 (2.12, 2.12, 30.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2162 (2.01, 2.11, 30.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2165 (1.67, 1.38, 30.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2166 (1.47, 1.67, 30.94 ppm): 4 chemical-shift based assignments, quality = 0.395, support = 0.0137, residual support = 0.0137: HB3 LEU 67 - HB3 ARG+ 22 12.91 +/- 1.36 44.865% * 49.5797% (0.58 0.02 0.02) = 68.373% kept QB ALA 70 - HB3 ARG+ 22 14.86 +/- 1.07 19.544% * 28.1322% (0.33 0.02 0.02) = 16.900% T HG LEU 74 - HB3 ARG+ 22 13.67 +/- 2.18 34.683% * 13.5858% (0.16 0.02 0.02) = 14.484% T HG LEU 90 - HB3 ARG+ 22 26.32 +/- 3.54 0.907% * 8.7023% (0.10 0.02 0.02) = 0.243% Distance limit 5.50 A violated in 20 structures by 7.41 A, eliminated. Peak unassigned. Peak 2167 (1.24, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2168 (1.24, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2169 (0.90, 2.15, 31.04 ppm): 12 chemical-shift based assignments, quality = 0.314, support = 2.9, residual support = 39.9: O QG1 VAL 47 - HB VAL 47 2.12 +/- 0.01 50.324% * 95.1707% (0.31 2.90 40.05) = 99.743% kept O QG2 VAL 47 - HB VAL 47 2.13 +/- 0.01 49.644% * 0.2483% (0.12 0.02 40.05) = 0.257% HG13 ILE 68 - HB VAL 47 8.43 +/- 0.98 0.017% * 0.6556% (0.31 0.02 0.02) = 0.000% QD1 LEU 67 - HB VAL 47 9.90 +/- 1.38 0.009% * 0.6615% (0.32 0.02 0.02) = 0.000% QG1 VAL 40 - HB VAL 47 10.70 +/- 1.02 0.004% * 0.2042% (0.10 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 47 16.09 +/- 1.51 0.000% * 0.3755% (0.18 0.02 0.02) = 0.000% QG1 VAL 80 - HB VAL 47 18.14 +/- 1.99 0.000% * 0.4544% (0.22 0.02 0.02) = 0.000% QG2 VAL 73 - HB VAL 47 16.93 +/- 1.21 0.000% * 0.3480% (0.17 0.02 0.02) = 0.000% QG2 VAL 105 - HB VAL 47 20.26 +/- 2.59 0.000% * 0.6484% (0.31 0.02 0.02) = 0.000% QG2 VAL 87 - HB VAL 47 21.44 +/- 2.13 0.000% * 0.6600% (0.32 0.02 0.02) = 0.000% QG1 VAL 122 - HB VAL 47 22.07 +/- 2.18 0.000% * 0.3480% (0.17 0.02 0.02) = 0.000% QG2 VAL 125 - HB VAL 47 27.34 +/- 3.82 0.000% * 0.2256% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2170 (0.74, 2.15, 31.03 ppm): 7 chemical-shift based assignments, quality = 0.0775, support = 4.16, residual support = 20.1: QG2 ILE 48 - HB VAL 47 3.80 +/- 0.66 86.588% * 94.5901% (0.08 4.17 20.13) = 99.869% kept QD1 ILE 68 - HB VAL 47 7.02 +/- 0.88 3.532% * 1.5068% (0.26 0.02 0.02) = 0.065% HG3 LYS+ 44 - HB VAL 47 6.22 +/- 1.10 9.306% * 0.5038% (0.09 0.02 2.49) = 0.057% HG3 LYS+ 66 - HB VAL 47 11.42 +/- 1.19 0.248% * 1.6000% (0.27 0.02 0.02) = 0.005% QG2 VAL 40 - HB VAL 47 10.60 +/- 0.83 0.263% * 1.1853% (0.20 0.02 0.02) = 0.004% QG2 ILE 101 - HB VAL 47 15.21 +/- 2.07 0.039% * 0.3230% (0.06 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 47 16.09 +/- 1.51 0.022% * 0.2908% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2171 (0.11, 2.15, 31.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2172 (8.39, 2.01, 30.52 ppm): 2 chemical-shift based assignments, quality = 0.0661, support = 1.64, residual support = 4.2: HN LYS+ 108 - HB3 GLU- 107 3.28 +/- 0.86 99.987% * 97.4003% (0.07 1.64 4.20) = 100.000% kept HN GLY 71 - HB3 GLU- 107 20.97 +/- 4.69 0.013% * 2.5997% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2173 (8.29, 1.93, 30.53 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN VAL 99 - HB3 GLN 102 10.21 +/- 1.12 60.814% * 3.7968% (0.07 0.02 0.02) = 44.138% HN ASP- 28 - HB3 GLU- 56 12.82 +/- 2.04 20.775% * 6.0032% (0.11 0.02 0.02) = 23.840% HN ALA 91 - HB3 GLU- 109 17.61 +/- 2.59 4.358% * 12.8535% (0.25 0.02 0.02) = 10.707% HN ASP- 28 - HB3 GLU- 109 28.28 +/- 5.72 2.500% * 15.9100% (0.30 0.02 0.02) = 7.605% HN VAL 99 - HB3 GLU- 109 17.45 +/- 3.51 7.112% * 4.4631% (0.09 0.02 0.02) = 6.068% HN ALA 91 - HB3 GLN 102 20.72 +/- 2.45 1.272% * 10.9345% (0.21 0.02 0.02) = 2.658% HN ASN 89 - HB3 GLU- 109 21.61 +/- 2.60 1.022% * 11.6562% (0.22 0.02 0.02) = 2.278% HN ASN 89 - HB3 GLN 102 22.68 +/- 3.51 0.802% * 9.9160% (0.19 0.02 0.02) = 1.519% HN ASP- 28 - HB3 GLN 102 25.32 +/- 2.76 0.320% * 13.5347% (0.26 0.02 0.02) = 0.828% HN VAL 99 - HB3 GLU- 56 21.37 +/- 2.73 0.976% * 1.6840% (0.03 0.02 0.02) = 0.314% HN ASN 89 - HB3 GLU- 56 38.26 +/- 3.11 0.027% * 4.3982% (0.08 0.02 0.02) = 0.022% HN ALA 91 - HB3 GLU- 56 38.83 +/- 2.18 0.023% * 4.8499% (0.09 0.02 0.02) = 0.021% Peak unassigned. Peak 2174 (7.03, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2175 (6.98, 3.03, 30.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2176 (4.75, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2177 (4.75, 3.06, 30.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2178 (4.58, 3.03, 30.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2179 (4.27, 2.11, 30.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2181 (4.23, 1.91, 30.50 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 110 - HB3 GLN 102 14.05 +/- 2.78 30.519% * 10.0654% (0.34 0.02 0.02) = 36.534% HA GLU- 18 - HB3 GLN 102 16.07 +/- 2.63 16.959% * 13.1415% (0.44 0.02 0.02) = 26.506% HA LYS+ 108 - HB3 GLN 102 15.53 +/- 2.14 17.933% * 7.9884% (0.27 0.02 0.02) = 17.037% HA GLU- 109 - HB3 GLN 102 15.72 +/- 2.16 13.386% * 4.0651% (0.14 0.02 0.02) = 6.472% HA2 GLY 114 - HB3 GLN 102 16.88 +/- 2.53 10.741% * 4.4926% (0.15 0.02 0.02) = 5.739% HA ALA 42 - HB3 GLN 102 22.49 +/- 1.86 1.913% * 10.5463% (0.35 0.02 0.02) = 2.400% HA PRO 59 - HB3 GLN 102 26.22 +/- 4.13 1.838% * 8.5202% (0.29 0.02 0.02) = 1.863% HA LYS+ 44 - HB3 GLN 102 19.41 +/- 2.21 4.601% * 2.1076% (0.07 0.02 0.02) = 1.153% HA SER 49 - HB3 GLN 102 27.35 +/- 2.55 0.629% * 13.1707% (0.44 0.02 0.02) = 0.985% HB3 SER 49 - HB3 GLN 102 27.63 +/- 2.89 0.592% * 9.5639% (0.32 0.02 0.02) = 0.673% HA GLU- 54 - HB3 GLN 102 31.96 +/- 3.32 0.251% * 13.0541% (0.44 0.02 0.02) = 0.389% HA GLU- 56 - HB3 GLN 102 28.01 +/- 3.30 0.638% * 3.2841% (0.11 0.02 0.02) = 0.249% Peak unassigned. Peak 2188 (3.20, 3.20, 30.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2196 (3.02, 3.02, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2211 (2.24, 2.01, 30.52 ppm): 11 chemical-shift based assignments, quality = 0.255, support = 2.32, residual support = 11.6: O HG3 GLU- 107 - HB3 GLU- 107 2.82 +/- 0.27 99.541% * 91.1258% (0.25 2.32 11.58) = 99.997% kept HG3 GLU- 109 - HB3 GLU- 107 8.33 +/- 1.39 0.374% * 0.5713% (0.19 0.02 0.02) = 0.002% HG3 MET 118 - HB3 GLU- 107 16.72 +/- 4.71 0.064% * 1.0621% (0.34 0.02 0.02) = 0.001% HG3 GLU- 75 - HB3 GLU- 107 15.83 +/- 2.78 0.008% * 1.3774% (0.45 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 107 17.39 +/- 4.85 0.010% * 0.4740% (0.15 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 107 19.03 +/- 2.02 0.002% * 0.8429% (0.27 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 107 22.51 +/- 3.51 0.001% * 0.7868% (0.25 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 107 35.15 +/- 5.07 0.000% * 1.2829% (0.42 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 107 31.82 +/- 5.12 0.000% * 0.5401% (0.17 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 107 34.60 +/- 5.62 0.000% * 0.7312% (0.24 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 107 40.59 +/- 5.06 0.000% * 1.2055% (0.39 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 2212 (2.22, 1.92, 30.53 ppm): 42 chemical-shift based assignments, quality = 0.124, support = 2.98, residual support = 26.2: O HG3 GLU- 109 - HB3 GLU- 109 2.86 +/- 0.24 41.465% * 73.7977% (0.12 3.00 26.44) = 99.268% kept O HG2 GLU- 56 - HB3 GLU- 56 2.76 +/- 0.28 49.068% * 0.2618% (0.07 0.02 8.43) = 0.417% HG3 GLU- 75 - HB3 GLN 102 5.03 +/- 1.35 6.786% * 1.3130% (0.33 0.02 31.38) = 0.289% HA1 GLY 58 - HB3 GLU- 56 5.85 +/- 1.30 1.864% * 0.2136% (0.05 0.02 8.35) = 0.013% HB2 GLU- 50 - HB3 GLU- 56 8.50 +/- 2.75 0.409% * 0.5636% (0.14 0.02 0.02) = 0.007% HB3 PRO 52 - HB3 GLU- 56 9.11 +/- 1.33 0.079% * 0.5525% (0.14 0.02 0.02) = 0.001% HG3 GLU- 54 - HB3 GLU- 56 8.44 +/- 1.54 0.137% * 0.2843% (0.07 0.02 0.02) = 0.001% HB VAL 80 - HB3 GLN 102 14.00 +/- 3.64 0.087% * 0.2651% (0.07 0.02 0.02) = 0.001% HG3 GLU- 107 - HB3 GLN 102 13.11 +/- 2.66 0.010% * 1.6841% (0.43 0.02 0.02) = 0.001% HG3 GLU- 18 - HB3 GLN 102 16.02 +/- 3.18 0.010% * 1.7029% (0.43 0.02 0.02) = 0.001% HG3 MET 118 - HB3 GLU- 109 14.34 +/- 4.68 0.026% * 0.5438% (0.14 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 GLU- 109 10.09 +/- 0.69 0.023% * 0.5378% (0.14 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLN 102 20.09 +/- 6.17 0.007% * 1.4351% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB3 GLN 102 16.20 +/- 3.16 0.005% * 0.5861% (0.15 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLN 102 19.79 +/- 6.37 0.008% * 0.3400% (0.09 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLN 102 17.23 +/- 2.13 0.001% * 1.5408% (0.39 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 109 15.98 +/- 2.31 0.003% * 0.5438% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB3 GLU- 109 13.12 +/- 1.69 0.007% * 0.1871% (0.05 0.02 0.02) = 0.000% HG3 MET 118 - HB3 GLN 102 20.18 +/- 3.44 0.000% * 1.7029% (0.43 0.02 0.02) = 0.000% HG3 GLU- 75 - HB3 GLU- 109 18.48 +/- 3.35 0.001% * 0.4193% (0.11 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 109 20.37 +/- 4.77 0.001% * 0.4582% (0.12 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLN 102 23.78 +/- 3.41 0.000% * 0.6282% (0.16 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 109 20.32 +/- 4.87 0.001% * 0.1086% (0.03 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLN 102 28.40 +/- 3.27 0.000% * 1.6581% (0.42 0.02 0.02) = 0.000% HG3 GLU- 18 - HB3 GLU- 56 24.05 +/- 1.96 0.000% * 0.5789% (0.15 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLN 102 27.29 +/- 3.17 0.000% * 0.7703% (0.20 0.02 0.02) = 0.000% HB2 GLU- 50 - HB3 GLU- 109 32.97 +/- 6.48 0.000% * 0.5295% (0.13 0.02 0.02) = 0.000% HG3 GLU- 75 - HB3 GLU- 56 26.46 +/- 1.99 0.000% * 0.4463% (0.11 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLN 102 31.29 +/- 3.68 0.000% * 0.8363% (0.21 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLN 102 34.17 +/- 3.10 0.000% * 1.6253% (0.41 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 GLU- 109 31.52 +/- 5.25 0.000% * 0.2006% (0.05 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 109 23.20 +/- 2.79 0.000% * 0.0847% (0.02 0.02 0.02) = 0.000% HG3 GLU- 109 - HB3 GLU- 56 35.71 +/- 5.88 0.000% * 0.5238% (0.13 0.02 0.02) = 0.000% HG3 GLU- 107 - HB3 GLU- 56 36.26 +/- 5.14 0.000% * 0.5725% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 113 - HB3 GLU- 56 28.24 +/- 2.23 0.000% * 0.1992% (0.05 0.02 0.02) = 0.000% HG3 GLU- 54 - HB3 GLU- 109 37.00 +/- 6.45 0.000% * 0.2670% (0.07 0.02 0.02) = 0.000% HG2 GLU- 56 - HB3 GLU- 109 34.58 +/- 5.32 0.000% * 0.2460% (0.06 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 GLU- 109 38.71 +/- 5.99 0.000% * 0.5190% (0.13 0.02 0.02) = 0.000% HB VAL 80 - HB3 GLU- 56 28.76 +/- 3.42 0.000% * 0.0901% (0.02 0.02 0.02) = 0.000% HG3 MET 118 - HB3 GLU- 56 38.68 +/- 3.20 0.000% * 0.5789% (0.15 0.02 0.02) = 0.000% HG3 MET 126 - HB3 GLU- 56 43.43 +/- 6.89 0.000% * 0.4878% (0.12 0.02 0.02) = 0.000% HG2 MET 126 - HB3 GLU- 56 42.89 +/- 7.17 0.000% * 0.1156% (0.03 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 2222 (1.97, 2.01, 30.52 ppm): 9 chemical-shift based assignments, quality = 0.182, support = 0.0167, residual support = 3.51: HB2 LYS+ 108 - HB3 GLU- 107 4.51 +/- 0.90 89.875% * 8.3194% (0.22 0.02 4.20) = 83.612% kept HB VAL 122 - HB3 GLU- 107 11.20 +/- 3.37 4.978% * 14.2761% (0.37 0.02 0.02) = 7.947% HB3 GLU- 109 - HB3 GLU- 107 8.36 +/- 1.21 4.084% * 14.8258% (0.39 0.02 0.02) = 6.771% T HG3 PRO 104 - HB3 GLU- 107 11.33 +/- 1.50 0.763% * 16.1680% (0.42 0.02 0.02) = 1.380% HB VAL 73 - HB3 GLU- 107 19.57 +/- 3.76 0.086% * 16.7532% (0.44 0.02 0.02) = 0.162% HB2 GLU- 75 - HB3 GLU- 107 15.99 +/- 2.50 0.160% * 3.8052% (0.10 0.02 0.02) = 0.068% HG3 PRO 116 - HB3 GLU- 107 19.24 +/- 2.93 0.029% * 12.4111% (0.33 0.02 0.02) = 0.041% HG3 PRO 31 - HB3 GLU- 107 24.11 +/- 3.60 0.024% * 7.0266% (0.18 0.02 0.02) = 0.019% HB3 LYS+ 55 - HB3 GLU- 107 38.83 +/- 5.16 0.001% * 6.4147% (0.17 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 14 structures by 0.86 A, eliminated. Peak unassigned. Peak 2225 (1.93, 1.91, 30.52 ppm): 1 diagonal assignment: HB3 GLN 102 - HB3 GLN 102 (0.20) kept Peak 2244 (9.08, 1.90, 30.22 ppm): 2 chemical-shift based assignments, quality = 0.388, support = 0.0195, residual support = 0.0195: HN LYS+ 66 - HD3 LYS+ 63 8.34 +/- 0.91 97.229% * 52.8303% (0.40 0.02 0.02) = 97.519% kept HN GLU- 54 - HD3 LYS+ 63 16.57 +/- 2.36 2.771% * 47.1697% (0.36 0.02 0.02) = 2.481% Distance limit 5.50 A violated in 20 structures by 2.84 A, eliminated. Peak unassigned. Peak 2245 (8.44, 1.90, 30.28 ppm): 12 chemical-shift based assignments, quality = 0.0546, support = 2.37, residual support = 21.1: O HN GLU- 75 - HB2 GLU- 75 3.75 +/- 0.33 85.686% * 80.6750% (0.05 2.38 21.10) = 99.860% kept HN LEU 74 - HB2 GLU- 75 5.15 +/- 0.54 13.974% * 0.6508% (0.05 0.02 23.70) = 0.131% HN GLU- 75 - HD3 LYS+ 63 16.78 +/- 3.72 0.081% * 3.4694% (0.28 0.02 0.02) = 0.004% HN LEU 74 - HD3 LYS+ 63 16.70 +/- 3.29 0.060% * 3.3259% (0.27 0.02 0.02) = 0.003% HN CYS 123 - HB2 GLU- 75 15.92 +/- 4.36 0.071% * 0.6789% (0.05 0.02 0.02) = 0.001% HN ARG+ 53 - HD3 LYS+ 63 18.28 +/- 2.46 0.009% * 3.6029% (0.29 0.02 0.02) = 0.000% HN GLU- 107 - HB2 GLU- 75 13.80 +/- 2.62 0.073% * 0.2260% (0.02 0.02 0.02) = 0.000% HN LYS+ 113 - HB2 GLU- 75 16.12 +/- 3.21 0.044% * 0.3341% (0.03 0.02 0.02) = 0.000% HN LYS+ 113 - HD3 LYS+ 63 27.35 +/- 2.54 0.001% * 1.7076% (0.14 0.02 0.02) = 0.000% HN CYS 123 - HD3 LYS+ 63 32.84 +/- 4.08 0.000% * 3.4694% (0.28 0.02 0.02) = 0.000% HN GLU- 107 - HD3 LYS+ 63 29.65 +/- 4.35 0.001% * 1.1549% (0.09 0.02 0.02) = 0.000% HN ARG+ 53 - HB2 GLU- 75 30.98 +/- 2.23 0.000% * 0.7050% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2263 (1.39, 1.41, 29.99 ppm): 1 diagonal assignment: HD3 LYS+ 20 - HD3 LYS+ 20 (0.77) kept Peak 2264 (1.40, 1.38, 29.95 ppm): 1 diagonal assignment: HD3 LYS+ 20 - HD3 LYS+ 20 (0.85) kept Peak 2265 (1.11, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2266 (1.04, 1.41, 29.98 ppm): 8 chemical-shift based assignments, quality = 0.705, support = 3.74, residual support = 46.9: O HG3 LYS+ 20 - HD3 LYS+ 20 2.49 +/- 0.25 99.909% * 98.6167% (0.71 3.74 46.86) = 100.000% kept HG3 LYS+ 20 - HD3 LYS+ 113 11.64 +/- 2.21 0.035% * 0.2054% (0.27 0.02 0.02) = 0.000% QG1 VAL 99 - HD3 LYS+ 20 10.83 +/- 1.97 0.030% * 0.1218% (0.16 0.02 0.02) = 0.000% QG1 VAL 99 - HD3 LYS+ 113 12.58 +/- 2.55 0.017% * 0.0474% (0.06 0.02 0.02) = 0.000% HG LEU 74 - HD3 LYS+ 20 16.58 +/- 1.58 0.001% * 0.5013% (0.67 0.02 0.02) = 0.000% HG13 ILE 100 - HD3 LYS+ 20 17.65 +/- 2.72 0.002% * 0.2249% (0.30 0.02 0.02) = 0.000% HG13 ILE 100 - HD3 LYS+ 113 17.75 +/- 3.34 0.004% * 0.0875% (0.12 0.02 0.02) = 0.000% T HG LEU 74 - HD3 LYS+ 113 17.76 +/- 2.45 0.001% * 0.1950% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2267 (1.04, 1.40, 29.97 ppm): 8 chemical-shift based assignments, quality = 0.924, support = 3.74, residual support = 46.9: O HG3 LYS+ 20 - HD3 LYS+ 20 2.49 +/- 0.25 99.909% * 98.9777% (0.92 3.74 46.86) = 100.000% kept QG1 VAL 99 - HD3 LYS+ 20 10.83 +/- 1.97 0.030% * 0.1108% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 20 - HD3 LYS+ 113 11.64 +/- 2.21 0.035% * 0.0726% (0.13 0.02 0.02) = 0.000% HG LEU 74 - HD3 LYS+ 20 16.58 +/- 1.58 0.001% * 0.5143% (0.90 0.02 0.02) = 0.000% HG13 ILE 100 - HD3 LYS+ 20 17.65 +/- 2.72 0.002% * 0.2102% (0.37 0.02 0.02) = 0.000% QG1 VAL 99 - HD3 LYS+ 113 12.58 +/- 2.55 0.017% * 0.0152% (0.03 0.02 0.02) = 0.000% HG13 ILE 100 - HD3 LYS+ 113 17.75 +/- 3.34 0.004% * 0.0288% (0.05 0.02 0.02) = 0.000% T HG LEU 74 - HD3 LYS+ 113 17.76 +/- 2.45 0.001% * 0.0704% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2268 (0.92, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2270 (8.99, 4.31, 70.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2271 (7.22, 3.70, 29.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2272 (7.21, 3.03, 29.45 ppm): 2 chemical-shift based assignments, quality = 0.857, support = 4.68, residual support = 58.2: O HN TRP 51 - HB2 TRP 51 3.61 +/- 0.07 98.127% * 99.7069% (0.86 4.68 58.17) = 99.994% kept HH2 TRP 51 - HB2 TRP 51 7.02 +/- 0.22 1.873% * 0.2931% (0.59 0.02 58.17) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2273 (3.70, 3.70, 29.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2274 (3.70, 3.04, 29.47 ppm): 4 chemical-shift based assignments, quality = 0.41, support = 3.35, residual support = 10.1: HD2 PRO 52 - HB2 TRP 51 3.29 +/- 0.52 92.574% * 98.2663% (0.41 3.36 10.06) = 99.928% kept HA ILE 48 - HB2 TRP 51 5.91 +/- 0.86 5.499% * 1.1063% (0.77 0.02 2.89) = 0.067% HA SER 27 - HB2 TRP 51 7.15 +/- 1.24 1.926% * 0.2478% (0.17 0.02 0.02) = 0.005% HA LYS+ 81 - HB2 TRP 51 27.95 +/- 5.28 0.001% * 0.3796% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2275 (3.04, 3.70, 29.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2276 (2.89, 1.57, 29.33 ppm): 6 chemical-shift based assignments, quality = 0.0196, support = 1.0, residual support = 20.4: O T HE3 LYS+ 60 - HD3 LYS+ 60 2.54 +/- 0.26 99.790% * 64.9271% (0.02 1.00 20.44) = 99.972% kept HB2 HIS+ 98 - HD3 LYS+ 32 9.73 +/- 1.78 0.110% * 11.1707% (0.17 0.02 0.02) = 0.019% HA1 GLY 58 - HD3 LYS+ 60 8.25 +/- 0.62 0.099% * 5.9124% (0.09 0.02 0.02) = 0.009% HA1 GLY 58 - HD3 LYS+ 32 18.63 +/- 1.34 0.001% * 7.8651% (0.12 0.02 0.02) = 0.000% HB2 HIS+ 98 - HD3 LYS+ 60 22.86 +/- 2.49 0.000% * 8.3973% (0.13 0.02 0.02) = 0.000% T HE3 LYS+ 60 - HD3 LYS+ 32 25.62 +/- 1.92 0.000% * 1.7274% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2281 (8.79, 4.00, 70.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2282 (8.36, 1.73, 29.27 ppm): 5 chemical-shift based assignments, quality = 0.41, support = 3.46, residual support = 28.4: O HN GLU- 50 - HB3 GLU- 50 3.35 +/- 0.63 99.997% * 95.1417% (0.41 3.46 28.45) = 100.000% kept HN GLY 71 - HB3 GLU- 50 21.55 +/- 2.30 0.002% * 1.0221% (0.76 0.02 0.02) = 0.000% HN ALA 103 - HB3 GLU- 50 29.86 +/- 3.06 0.000% * 1.2907% (0.96 0.02 0.02) = 0.000% HN GLU- 109 - HB3 GLU- 50 33.55 +/- 6.26 0.000% * 1.2346% (0.92 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLU- 50 34.37 +/- 5.81 0.000% * 1.3109% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2283 (8.23, 2.04, 29.25 ppm): 18 chemical-shift based assignments, quality = 0.341, support = 4.25, residual support = 20.3: O HN GLU- 45 - HB2 GLU- 45 2.55 +/- 0.55 63.271% * 49.4305% (0.52 6.49 31.05) = 65.402% kept O HN GLU- 45 - HB3 GLU- 45 2.95 +/- 0.49 34.512% * 47.9253% (0.54 6.13 31.05) = 34.588% HN SER 49 - HB2 GLU- 45 5.44 +/- 0.72 1.005% * 0.2317% (0.79 0.02 0.02) = 0.005% HN SER 49 - HB3 GLU- 45 4.99 +/- 0.59 0.955% * 0.2379% (0.81 0.02 0.02) = 0.005% HN GLY 58 - HB2 GLU- 45 8.14 +/- 1.22 0.119% * 0.2010% (0.69 0.02 0.02) = 0.000% HN GLY 58 - HB3 GLU- 45 8.18 +/- 1.31 0.109% * 0.2063% (0.71 0.02 0.02) = 0.000% HN LEU 67 - HB2 GLU- 45 10.03 +/- 0.97 0.016% * 0.1724% (0.59 0.02 0.39) = 0.000% HN LEU 67 - HB3 GLU- 45 10.72 +/- 1.33 0.013% * 0.1770% (0.61 0.02 0.39) = 0.000% HN LYS+ 81 - HB2 GLU- 45 24.04 +/- 2.29 0.000% * 0.1724% (0.59 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 GLU- 45 24.46 +/- 2.42 0.000% * 0.1770% (0.61 0.02 0.02) = 0.000% HN VAL 105 - HB3 GLU- 45 26.24 +/- 2.19 0.000% * 0.2152% (0.74 0.02 0.02) = 0.000% HN VAL 105 - HB2 GLU- 45 25.72 +/- 1.74 0.000% * 0.2097% (0.72 0.02 0.02) = 0.000% HN VAL 94 - HB2 GLU- 45 27.35 +/- 1.23 0.000% * 0.2177% (0.75 0.02 0.02) = 0.000% HN VAL 94 - HB3 GLU- 45 27.72 +/- 1.44 0.000% * 0.2235% (0.77 0.02 0.02) = 0.000% HN THR 106 - HB3 GLU- 45 28.58 +/- 3.11 0.000% * 0.0451% (0.15 0.02 0.02) = 0.000% HN THR 106 - HB2 GLU- 45 28.08 +/- 2.73 0.000% * 0.0440% (0.15 0.02 0.02) = 0.000% HN LYS+ 117 - HB3 GLU- 45 32.74 +/- 1.54 0.000% * 0.0574% (0.20 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 GLU- 45 32.46 +/- 1.25 0.000% * 0.0559% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2284 (7.32, 1.46, 29.21 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ARG+ 84 - HD3 LYS+ 108 23.00 +/- 2.47 32.869% * 19.4603% (0.02 0.02 0.02) = 39.517% QD PHE 34 - HD3 LYS+ 108 24.42 +/- 5.55 24.331% * 19.0749% (0.02 0.02 0.02) = 28.673% QE PHE 34 - HD3 LYS+ 108 24.50 +/- 4.93 20.066% * 11.8032% (0.01 0.02 0.02) = 14.633% HZ PHE 34 - HD3 LYS+ 108 27.68 +/- 5.28 9.192% * 11.8032% (0.01 0.02 0.02) = 6.703% HN VAL 47 - HD3 LYS+ 108 31.62 +/- 4.46 4.191% * 19.4171% (0.02 0.02 0.02) = 5.027% HZ2 TRP 51 - HD3 LYS+ 108 34.96 +/- 5.78 5.050% * 11.8032% (0.01 0.02 0.02) = 3.682% HN ILE 48 - HD3 LYS+ 108 32.45 +/- 4.69 4.301% * 6.6381% (0.01 0.02 0.02) = 1.764% Peak unassigned. Peak 2285 (4.47, 2.39, 29.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2286 (4.46, 1.75, 29.23 ppm): 7 chemical-shift based assignments, quality = 0.741, support = 1.93, residual support = 28.4: O HA GLU- 50 - HB3 GLU- 50 2.82 +/- 0.23 99.991% * 94.5663% (0.74 1.93 28.45) = 100.000% kept HA LYS+ 32 - HB3 GLU- 50 16.58 +/- 3.57 0.007% * 1.0694% (0.81 0.02 0.02) = 0.000% HA VAL 99 - HB3 GLU- 50 20.18 +/- 2.83 0.001% * 0.8338% (0.63 0.02 0.02) = 0.000% HA ILE 100 - HB3 GLU- 50 23.39 +/- 2.93 0.000% * 1.0886% (0.82 0.02 0.02) = 0.000% HA ILE 101 - HB3 GLU- 50 25.73 +/- 2.87 0.000% * 1.0813% (0.82 0.02 0.02) = 0.000% HA PRO 86 - HB3 GLU- 50 29.93 +/- 3.54 0.000% * 1.0886% (0.82 0.02 0.02) = 0.000% HA ASN 76 - HB3 GLU- 50 29.40 +/- 2.40 0.000% * 0.2720% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2287 (4.41, 4.00, 70.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2289 (4.28, 1.65, 29.22 ppm): Eliminated by volume filter. No tentative assignment possible. 13 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA THR 106 - HB3 MET 126 17.31 +/- 3.19 24.203% * 8.9238% (0.62 0.02 0.02) = 34.378% HA GLU- 75 - HB3 MET 126 22.17 +/- 6.75 15.556% * 7.2094% (0.50 0.02 0.02) = 17.851% HA ALA 91 - HB3 MET 126 21.77 +/- 3.57 9.687% * 11.0458% (0.76 0.02 0.02) = 17.031% HA LEU 90 - HB3 MET 126 23.79 +/- 3.49 5.222% * 7.2094% (0.50 0.02 0.02) = 5.993% HA PRO 104 - HB3 MET 126 18.20 +/- 2.52 14.704% * 2.4811% (0.17 0.02 0.02) = 5.807% HA ARG+ 84 - HB3 MET 126 25.10 +/- 4.77 3.425% * 10.2876% (0.71 0.02 0.02) = 5.609% HA SER 85 - HB3 MET 126 24.54 +/- 3.58 2.979% * 10.9237% (0.75 0.02 0.02) = 5.180% HA LYS+ 108 - HB3 MET 126 18.95 +/- 4.24 20.176% * 1.5082% (0.10 0.02 0.02) = 4.844% HA2 GLY 114 - HB3 MET 126 24.58 +/- 2.42 2.997% * 3.4397% (0.24 0.02 0.02) = 1.641% HA VAL 65 - HB3 MET 126 32.82 +/- 6.83 0.701% * 10.5422% (0.73 0.02 0.02) = 1.176% HD3 PRO 59 - HB3 MET 126 40.95 +/- 7.57 0.176% * 10.9237% (0.75 0.02 0.02) = 0.306% HA PRO 52 - HB3 MET 126 46.67 +/- 5.43 0.058% * 10.9237% (0.75 0.02 0.02) = 0.101% HA GLU- 56 - HB3 MET 126 42.85 +/- 6.87 0.116% * 4.5816% (0.32 0.02 0.02) = 0.084% Peak unassigned. Peak 2290 (4.00, 4.00, 70.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2295 (3.29, 3.28, 29.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2299 (3.13, 1.81, 29.24 ppm): 8 chemical-shift based assignments, quality = 0.325, support = 1.57, residual support = 41.2: O T HE3 LYS+ 72 - HD3 LYS+ 72 2.91 +/- 0.13 99.880% * 94.8215% (0.32 1.57 41.19) = 99.999% kept HB3 HIS+ 98 - HD3 LYS+ 72 11.41 +/- 2.19 0.110% * 0.6582% (0.18 0.02 0.02) = 0.001% T HA1 GLY 58 - HD3 LYS+ 72 15.70 +/- 2.11 0.006% * 0.3385% (0.09 0.02 0.02) = 0.000% T HE3 LYS+ 81 - HD3 LYS+ 72 20.64 +/- 2.72 0.001% * 1.2482% (0.34 0.02 0.02) = 0.000% HD3 PRO 35 - HD3 LYS+ 72 18.18 +/- 2.16 0.002% * 0.2191% (0.06 0.02 0.02) = 0.000% T HE3 LYS+ 108 - HD3 LYS+ 72 27.32 +/- 3.74 0.000% * 1.1834% (0.32 0.02 0.02) = 0.000% T HE3 LYS+ 117 - HD3 LYS+ 72 32.15 +/- 3.46 0.000% * 1.1834% (0.32 0.02 0.02) = 0.000% HD2 ARG+ 53 - HD3 LYS+ 72 26.95 +/- 2.05 0.000% * 0.3478% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2300 (3.10, 3.28, 29.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2304 (2.97, 1.66, 29.27 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 ASN 76 - HB3 MET 126 22.71 +/- 9.59 46.605% * 13.6919% (0.37 0.02 0.02) = 39.783% T HE2 LYS+ 117 - HB3 MET 126 24.11 +/- 4.13 27.367% * 17.0612% (0.46 0.02 0.02) = 29.110% T HE3 LYS+ 113 - HB3 MET 126 27.69 +/- 4.10 20.440% * 18.1969% (0.50 0.02 0.02) = 23.189% HB2 PHE 21 - HB3 MET 126 32.12 +/- 4.74 4.052% * 25.9665% (0.71 0.02 0.02) = 6.559% HA1 GLY 58 - HB3 MET 126 38.89 +/- 7.12 1.196% * 15.4885% (0.42 0.02 0.02) = 1.154% T HE3 LYS+ 55 - HB3 MET 126 47.69 +/- 7.01 0.342% * 9.5951% (0.26 0.02 0.02) = 0.204% Peak unassigned. Peak 2306 (2.91, 2.91, 29.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2315 (2.44, 2.23, 29.30 ppm): 3 chemical-shift based assignments, quality = 0.424, support = 0.0109, residual support = 0.0109: HG3 GLU- 45 - HB2 GLU- 50 8.32 +/- 1.78 47.680% * 39.8255% (0.77 0.02 0.02) = 54.721% kept T HA1 GLY 58 - HB2 GLU- 50 9.27 +/- 1.81 25.484% * 32.2653% (0.63 0.02 0.02) = 23.695% HG2 GLU- 45 - HB2 GLU- 50 9.14 +/- 1.70 26.836% * 27.9091% (0.54 0.02 0.02) = 21.583% Distance limit 5.50 A violated in 18 structures by 2.92 A, eliminated. Peak unassigned. Peak 2316 (2.45, 2.04, 29.30 ppm): 8 chemical-shift based assignments, quality = 0.403, support = 1.54, residual support = 30.2: O HG2 GLU- 45 - HB2 GLU- 45 2.52 +/- 0.30 40.706% * 90.0180% (0.41 1.58 31.05) = 97.149% kept O HG3 GLU- 45 - HB3 GLU- 45 2.76 +/- 0.21 22.129% * 2.2146% (0.81 0.02 31.05) = 1.299% O HG3 GLU- 45 - HB2 GLU- 45 2.89 +/- 0.16 15.650% * 1.9422% (0.71 0.02 31.05) = 0.806% O HG2 GLU- 45 - HB3 GLU- 45 2.81 +/- 0.25 21.141% * 1.2992% (0.47 0.02 31.05) = 0.728% HA1 GLY 58 - HB2 GLU- 45 6.89 +/- 1.35 0.221% * 1.7354% (0.63 0.02 0.02) = 0.010% HA1 GLY 58 - HB3 GLU- 45 7.17 +/- 1.23 0.134% * 1.9788% (0.72 0.02 0.02) = 0.007% HB VAL 40 - HB2 GLU- 45 10.00 +/- 1.03 0.010% * 0.3793% (0.14 0.02 0.02) = 0.000% HB VAL 40 - HB3 GLU- 45 10.46 +/- 0.97 0.008% * 0.4325% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2317 (2.38, 2.39, 29.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2320 (2.22, 2.23, 29.34 ppm): 1 diagonal assignment: HB2 GLU- 50 - HB2 GLU- 50 (0.75) kept Peak 2325 (2.05, 2.23, 29.30 ppm): Eliminated by volume filter. No tentative assignment possible. 13 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 GLU- 45 - HB2 GLU- 50 9.04 +/- 1.52 25.882% * 14.0850% (0.75 0.02 0.02) = 42.685% HB3 GLU- 45 - HB2 GLU- 50 8.45 +/- 1.24 36.379% * 6.9944% (0.37 0.02 0.02) = 29.794% HG3 ARG+ 53 - HB2 GLU- 50 10.77 +/- 1.84 17.007% * 5.3930% (0.29 0.02 0.02) = 10.739% HB VAL 62 - HB2 GLU- 50 11.51 +/- 1.35 6.059% * 13.8676% (0.74 0.02 0.02) = 9.838% HB3 PRO 31 - HB2 GLU- 50 12.42 +/- 2.68 8.848% * 3.9953% (0.21 0.02 0.02) = 4.139% HB2 LYS+ 44 - HB2 GLU- 50 11.77 +/- 1.34 5.586% * 3.9953% (0.21 0.02 0.02) = 2.613% HB3 LYS+ 110 - HB2 GLU- 50 30.61 +/- 5.04 0.039% * 11.5062% (0.61 0.02 0.02) = 0.053% HB3 GLU- 75 - HB2 GLU- 50 26.11 +/- 2.20 0.042% * 9.9943% (0.53 0.02 0.02) = 0.049% HG3 PRO 86 - HB2 GLU- 50 30.05 +/- 3.01 0.024% * 13.8676% (0.74 0.02 0.02) = 0.039% T HB3 GLU- 107 - HB2 GLU- 50 34.60 +/- 5.62 0.016% * 9.2957% (0.49 0.02 0.02) = 0.017% HB2 PRO 112 - HB2 GLU- 50 26.98 +/- 3.73 0.050% * 2.8437% (0.15 0.02 0.02) = 0.017% HB3 PRO 112 - HB2 GLU- 50 27.19 +/- 3.83 0.050% * 2.2171% (0.12 0.02 0.02) = 0.013% HG2 PRO 116 - HB2 GLU- 50 32.01 +/- 3.55 0.017% * 1.9447% (0.10 0.02 0.02) = 0.004% Peak unassigned. Peak 2337 (1.82, 1.81, 29.24 ppm): 1 diagonal assignment: HD3 LYS+ 72 - HD3 LYS+ 72 (0.32) kept Peak 2340 (1.75, 2.38, 29.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2356 (1.67, 1.67, 29.25 ppm): 1 diagonal assignment: HB3 MET 126 - HB3 MET 126 (0.87) kept Peak 2387 (1.51, 1.81, 29.24 ppm): 8 chemical-shift based assignments, quality = 0.225, support = 1.5, residual support = 27.1: O HG3 LYS+ 72 - HD3 LYS+ 72 2.94 +/- 0.11 71.235% * 41.9314% (0.34 2.28 41.19) = 65.717% kept O HB2 LYS+ 72 - HD3 LYS+ 72 3.52 +/- 0.37 27.307% * 57.0593% (0.32 3.30 41.19) = 34.281% HG LEU 74 - HD3 LYS+ 72 7.10 +/- 1.52 1.028% * 0.0711% (0.07 0.02 3.61) = 0.002% QB ALA 70 - HD3 LYS+ 72 7.92 +/- 1.13 0.347% * 0.0579% (0.05 0.02 1.71) = 0.000% HG LEU 43 - HD3 LYS+ 72 11.11 +/- 1.89 0.037% * 0.3549% (0.33 0.02 0.02) = 0.000% QG2 VAL 80 - HD3 LYS+ 72 13.38 +/- 3.31 0.045% * 0.1542% (0.14 0.02 0.02) = 0.000% HB3 LEU 23 - HD3 LYS+ 72 17.57 +/- 1.31 0.002% * 0.0579% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 108 - HD3 LYS+ 72 27.11 +/- 3.44 0.000% * 0.3134% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2391 (1.46, 1.67, 29.25 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HG LEU 90 - HB3 MET 126 24.84 +/- 4.32 23.911% * 19.7234% (0.49 0.02 0.02) = 37.999% T HG LEU 74 - HB3 MET 126 23.93 +/- 5.60 26.902% * 11.1344% (0.28 0.02 0.02) = 24.135% QB ALA 70 - HB3 MET 126 22.42 +/- 4.13 30.295% * 7.4189% (0.19 0.02 0.02) = 18.109% HD3 LYS+ 113 - HB3 MET 126 27.16 +/- 3.92 13.151% * 8.3462% (0.21 0.02 0.02) = 8.844% HB3 LEU 67 - HB3 MET 126 30.46 +/- 5.06 3.982% * 27.2221% (0.68 0.02 0.02) = 8.734% HB3 LYS+ 60 - HB3 MET 126 40.21 +/- 8.54 1.420% * 16.8072% (0.42 0.02 0.02) = 1.924% HG3 LYS+ 55 - HB3 MET 126 46.25 +/- 6.30 0.339% * 9.3478% (0.23 0.02 0.02) = 0.255% Peak unassigned. Peak 2403 (1.09, 4.00, 70.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2407 (0.95, 2.39, 29.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2410 (0.91, 4.00, 70.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2414 (0.68, 4.00, 70.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2416 (0.70, 0.39, 29.23 ppm): 18 chemical-shift based assignments, quality = 0.477, support = 2.93, residual support = 83.0: O QG2 ILE 48 - HG12 ILE 48 2.69 +/- 0.38 62.048% * 47.7475% (0.78 4.79 135.80) = 61.130% kept O QG2 ILE 48 - HG13 ILE 48 2.97 +/- 0.36 37.547% * 50.1709% (0.63 6.27 135.80) = 38.869% HG2 PRO 59 - HG13 ILE 48 7.84 +/- 1.35 0.218% * 0.1809% (0.71 0.02 0.02) = 0.001% HG2 PRO 59 - HG12 ILE 48 8.37 +/- 1.30 0.097% * 0.2251% (0.88 0.02 0.02) = 0.000% QD1 ILE 19 - HG12 ILE 48 10.97 +/- 1.09 0.013% * 0.1300% (0.51 0.02 0.02) = 0.000% HG LEU 67 - HG12 ILE 48 12.84 +/- 1.70 0.006% * 0.2216% (0.87 0.02 0.02) = 0.000% QD1 ILE 68 - HG12 ILE 48 10.30 +/- 1.18 0.020% * 0.0511% (0.20 0.02 0.02) = 0.000% QD1 ILE 19 - HG13 ILE 48 11.35 +/- 0.78 0.009% * 0.1045% (0.41 0.02 0.02) = 0.000% HG LEU 67 - HG13 ILE 48 13.30 +/- 1.60 0.005% * 0.1781% (0.70 0.02 0.02) = 0.000% QG2 VAL 40 - HG12 ILE 48 11.89 +/- 1.25 0.009% * 0.0944% (0.37 0.02 0.02) = 0.000% QD1 ILE 68 - HG13 ILE 48 10.72 +/- 0.94 0.014% * 0.0411% (0.16 0.02 0.02) = 0.000% QG2 VAL 40 - HG13 ILE 48 12.28 +/- 0.74 0.006% * 0.0759% (0.30 0.02 0.02) = 0.000% HG12 ILE 19 - HG12 ILE 48 14.36 +/- 1.52 0.003% * 0.1030% (0.40 0.02 0.02) = 0.000% QG2 ILE 101 - HG12 ILE 48 17.35 +/- 2.22 0.001% * 0.2172% (0.85 0.02 0.02) = 0.000% QG2 ILE 101 - HG13 ILE 48 17.67 +/- 2.28 0.001% * 0.1745% (0.68 0.02 0.02) = 0.000% HG12 ILE 19 - HG13 ILE 48 14.85 +/- 0.89 0.002% * 0.0827% (0.32 0.02 0.02) = 0.000% QG2 VAL 94 - HG12 ILE 48 20.87 +/- 1.36 0.000% * 0.1118% (0.44 0.02 0.02) = 0.000% QG2 VAL 94 - HG13 ILE 48 21.20 +/- 0.99 0.000% * 0.0898% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2419 (0.39, 1.46, 29.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2421 (0.39, 0.39, 29.23 ppm): 2 diagonal assignments: HG12 ILE 48 - HG12 ILE 48 (0.85) kept HG13 ILE 48 - HG13 ILE 48 (0.31) Peak 2428 (-0.28, 4.29, 70.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2432 (7.35, 1.59, 29.06 ppm): 10 chemical-shift based assignments, quality = 0.279, support = 1.91, residual support = 17.8: HZ PHE 34 - HD3 LYS+ 32 4.21 +/- 1.58 39.707% * 56.7611% (0.54 3.70 34.54) = 51.600% kept QE PHE 34 - HD3 LYS+ 32 3.77 +/- 0.87 50.177% * 42.1133% (0.54 2.74 34.54) = 48.378% QD PHE 34 - HD3 LYS+ 32 5.37 +/- 0.66 9.887% * 0.0950% (0.17 0.02 34.54) = 0.021% HZ2 TRP 51 - HD3 LYS+ 60 11.82 +/- 1.85 0.207% * 0.0966% (0.17 0.02 0.02) = 0.000% HZ2 TRP 51 - HD3 LYS+ 32 18.18 +/- 1.49 0.007% * 0.3070% (0.54 0.02 0.02) = 0.000% HE22 GLN 102 - HD3 LYS+ 32 21.46 +/- 2.46 0.004% * 0.3070% (0.54 0.02 0.02) = 0.000% QE PHE 34 - HD3 LYS+ 60 20.86 +/- 2.14 0.004% * 0.0966% (0.17 0.02 0.02) = 0.000% HZ PHE 34 - HD3 LYS+ 60 23.47 +/- 2.48 0.002% * 0.0966% (0.17 0.02 0.02) = 0.000% HE22 GLN 102 - HD3 LYS+ 60 26.81 +/- 4.46 0.002% * 0.0966% (0.17 0.02 0.02) = 0.000% QD PHE 34 - HD3 LYS+ 60 21.67 +/- 2.11 0.003% * 0.0299% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.11 A, kept. Peak 2434 (4.52, 1.58, 28.84 ppm): Eliminated by volume filter. No tentative assignment possible. 16 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB THR 46 - HD3 LYS+ 32 11.38 +/- 1.68 37.099% * 6.0676% (0.22 0.02 0.02) = 41.137% HA LYS+ 55 - HD3 LYS+ 60 13.44 +/- 1.43 11.601% * 11.4464% (0.42 0.02 0.02) = 24.268% HA LEU 17 - HD3 LYS+ 32 11.23 +/- 1.98 38.718% * 2.0882% (0.08 0.02 0.02) = 14.776% HB THR 46 - HD3 LYS+ 60 15.96 +/- 2.47 6.616% * 11.4464% (0.42 0.02 0.02) = 13.841% HA ALA 103 - HD3 LYS+ 32 19.80 +/- 2.31 1.544% * 5.6889% (0.21 0.02 0.02) = 1.606% HA LYS+ 78 - HD3 LYS+ 60 27.39 +/- 4.36 0.370% * 15.8686% (0.59 0.02 0.02) = 1.072% HA LYS+ 78 - HD3 LYS+ 32 22.43 +/- 2.76 0.577% * 8.4118% (0.31 0.02 0.02) = 0.887% HA LYS+ 55 - HD3 LYS+ 32 22.74 +/- 2.50 0.655% * 6.0676% (0.22 0.02 0.02) = 0.726% HA ALA 103 - HD3 LYS+ 60 30.10 +/- 4.27 0.210% * 10.7320% (0.40 0.02 0.02) = 0.413% HA THR 79 - HD3 LYS+ 32 21.02 +/- 2.49 0.850% * 1.8562% (0.07 0.02 0.02) = 0.288% HA SER 77 - HD3 LYS+ 32 22.03 +/- 2.59 0.581% * 2.6078% (0.10 0.02 0.02) = 0.277% HA SER 77 - HD3 LYS+ 60 26.86 +/- 3.11 0.274% * 4.9196% (0.18 0.02 0.02) = 0.246% HA CYS 123 - HD3 LYS+ 32 24.27 +/- 3.59 0.434% * 1.8562% (0.07 0.02 0.02) = 0.147% HA THR 79 - HD3 LYS+ 60 28.41 +/- 3.70 0.226% * 3.5016% (0.13 0.02 0.02) = 0.145% HA LEU 17 - HD3 LYS+ 60 28.86 +/- 2.90 0.192% * 3.9393% (0.15 0.02 0.02) = 0.138% HA CYS 123 - HD3 LYS+ 60 37.85 +/- 5.53 0.052% * 3.5016% (0.13 0.02 0.02) = 0.033% Peak unassigned. Peak 2435 (3.10, 3.08, 28.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2436 (2.06, 2.10, 28.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2437 (2.05, 2.02, 29.04 ppm): 2 diagonal assignments: HB2 GLU- 45 - HB2 GLU- 45 (0.20) kept HB3 GLU- 45 - HB3 GLU- 45 (0.17) Peak 2440 (1.59, 1.58, 28.87 ppm): 2 diagonal assignments: HD3 LYS+ 60 - HD3 LYS+ 60 (0.33) kept HD3 LYS+ 32 - HD3 LYS+ 32 (0.20) Peak 2441 (8.27, 4.15, 70.06 ppm): 5 chemical-shift based assignments, quality = 0.0867, support = 2.55, residual support = 19.0: O HN THR 106 - HB THR 106 2.44 +/- 0.19 99.938% * 96.7261% (0.09 2.55 18.98) = 100.000% kept HN ASP- 115 - HB THR 106 14.77 +/- 3.01 0.029% * 0.8744% (0.10 0.02 0.02) = 0.000% HN ALA 91 - HB THR 106 16.53 +/- 3.22 0.031% * 0.2525% (0.03 0.02 0.02) = 0.000% HN ASN 89 - HB THR 106 20.16 +/- 3.75 0.001% * 1.3308% (0.15 0.02 0.02) = 0.000% HN ASP- 28 - HB THR 106 28.51 +/- 4.70 0.000% * 0.8162% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2442 (7.87, 4.04, 70.02 ppm): 4 chemical-shift based assignments, quality = 0.366, support = 4.22, residual support = 20.2: O HN THR 38 - HB THR 38 2.32 +/- 0.19 99.981% * 98.6531% (0.37 4.22 20.25) = 100.000% kept HN LYS+ 44 - HB THR 38 10.00 +/- 0.58 0.019% * 0.3700% (0.29 0.02 0.02) = 0.000% HN LEU 90 - HB THR 38 29.17 +/- 4.30 0.000% * 0.4673% (0.37 0.02 0.02) = 0.000% HD22 ASN 89 - HB THR 38 31.46 +/- 5.89 0.000% * 0.5096% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2445 (4.36, 1.57, 28.63 ppm): 10 chemical-shift based assignments, quality = 0.21, support = 2.86, residual support = 20.4: HA LYS+ 60 - HD3 LYS+ 60 3.94 +/- 0.51 90.209% * 94.0824% (0.21 2.86 20.44) = 99.949% kept HB THR 61 - HD3 LYS+ 60 6.89 +/- 1.06 8.618% * 0.4180% (0.13 0.02 11.34) = 0.042% HA ASN 57 - HD3 LYS+ 60 9.72 +/- 1.73 0.964% * 0.5349% (0.17 0.02 0.02) = 0.006% HA2 GLY 26 - HD3 LYS+ 60 14.47 +/- 2.56 0.090% * 0.9965% (0.32 0.02 0.02) = 0.001% HA1 GLY 26 - HD3 LYS+ 60 14.36 +/- 2.44 0.083% * 0.9385% (0.30 0.02 0.02) = 0.001% HA TRP 51 - HD3 LYS+ 60 16.13 +/- 1.73 0.026% * 0.3138% (0.10 0.02 0.02) = 0.000% HA THR 38 - HD3 LYS+ 60 21.40 +/- 3.71 0.007% * 0.7769% (0.25 0.02 0.02) = 0.000% HA ALA 37 - HD3 LYS+ 60 24.64 +/- 3.63 0.003% * 0.5756% (0.18 0.02 0.02) = 0.000% HA LYS+ 117 - HD3 LYS+ 60 40.15 +/- 4.11 0.000% * 1.0166% (0.33 0.02 0.02) = 0.000% HA VAL 94 - HD3 LYS+ 60 32.87 +/- 2.98 0.000% * 0.3468% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2450 (4.17, 4.16, 70.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2454 (4.03, 4.03, 70.09 ppm): 1 diagonal assignment: HB THR 38 - HB THR 38 (0.61) kept Peak 2460 (2.91, 1.57, 28.65 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 1.0, residual support = 20.4: O HE3 LYS+ 60 - HD3 LYS+ 60 2.54 +/- 0.26 99.901% * 95.3119% (0.28 1.00 20.44) = 99.998% kept HA1 GLY 58 - HD3 LYS+ 60 8.25 +/- 0.62 0.099% * 1.6624% (0.24 0.02 0.02) = 0.002% HB2 HIS+ 98 - HD3 LYS+ 60 22.86 +/- 2.49 0.000% * 1.3123% (0.19 0.02 0.02) = 0.000% HG3 MET 97 - HD3 LYS+ 60 24.58 +/- 2.35 0.000% * 1.7134% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2461 (2.91, 1.50, 28.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2462 (2.91, 1.17, 28.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2463 (2.76, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2464 (2.18, 1.58, 28.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2465 (1.86, 1.58, 28.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2466 (1.63, 0.92, 28.65 ppm): Eliminated by volume filter. No tentative assignment possible. 24 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HB3 MET 97 - HG13 ILE 68 5.24 +/- 0.52 45.404% * 2.8312% (0.18 0.02 2.30) = 39.929% HB2 LEU 67 - HG12 ILE 68 6.98 +/- 0.62 10.296% * 5.1739% (0.34 0.02 32.71) = 16.546% HB2 LEU 67 - HG13 ILE 68 7.83 +/- 0.24 4.137% * 9.0918% (0.59 0.02 32.71) = 11.683% HB3 MET 97 - HG12 ILE 68 6.26 +/- 0.71 16.715% * 1.6112% (0.10 0.02 2.30) = 8.365% HB ILE 100 - HG13 ILE 68 10.23 +/- 1.71 1.941% * 9.0918% (0.59 0.02 0.02) = 5.483% HD3 LYS+ 32 - HG13 ILE 68 7.21 +/- 0.86 8.332% * 1.8153% (0.12 0.02 0.02) = 4.698% HB ILE 100 - HG12 ILE 68 10.40 +/- 1.82 1.563% * 5.1739% (0.34 0.02 0.02) = 2.512% HG12 ILE 101 - HG13 ILE 68 11.80 +/- 2.14 0.809% * 9.0918% (0.59 0.02 0.02) = 2.284% HD3 LYS+ 32 - HG12 ILE 68 7.97 +/- 1.29 5.259% * 1.0330% (0.07 0.02 0.02) = 1.687% HG LEU 23 - HG12 ILE 68 10.54 +/- 1.32 1.004% * 5.2201% (0.34 0.02 0.02) = 1.629% HG LEU 23 - HG13 ILE 68 11.50 +/- 0.99 0.512% * 9.1729% (0.59 0.02 0.02) = 1.458% HG12 ILE 101 - HG12 ILE 68 12.17 +/- 1.96 0.601% * 5.1739% (0.34 0.02 0.02) = 0.966% HB3 LEU 17 - HG13 ILE 68 11.85 +/- 2.39 0.808% * 2.5504% (0.17 0.02 0.02) = 0.640% HB3 ARG+ 22 - HG13 ILE 68 11.51 +/- 1.07 0.518% * 3.4427% (0.22 0.02 0.02) = 0.554% HB3 ARG+ 22 - HG12 ILE 68 11.03 +/- 1.39 0.772% * 1.9591% (0.13 0.02 0.02) = 0.470% HG3 LYS+ 78 - HG13 ILE 68 16.85 +/- 2.97 0.087% * 7.3451% (0.48 0.02 0.02) = 0.199% HG2 LYS+ 110 - HG13 ILE 68 18.56 +/- 3.54 0.141% * 4.1125% (0.27 0.02 0.02) = 0.180% HB3 LEU 17 - HG12 ILE 68 12.92 +/- 2.25 0.363% * 1.4514% (0.09 0.02 0.02) = 0.164% HG3 LYS+ 78 - HG12 ILE 68 17.10 +/- 3.40 0.125% * 4.1799% (0.27 0.02 0.02) = 0.162% HG3 LYS+ 110 - HG13 ILE 68 18.45 +/- 3.37 0.109% * 3.7711% (0.24 0.02 0.02) = 0.128% HG2 LYS+ 110 - HG12 ILE 68 19.36 +/- 3.79 0.135% * 2.3403% (0.15 0.02 0.02) = 0.098% HG3 LYS+ 110 - HG12 ILE 68 19.23 +/- 3.60 0.106% * 2.1460% (0.14 0.02 0.02) = 0.071% HG3 ARG+ 84 - HG13 ILE 68 14.01 +/- 1.73 0.154% * 1.4153% (0.09 0.02 0.02) = 0.068% HG3 ARG+ 84 - HG12 ILE 68 14.82 +/- 1.75 0.108% * 0.8054% (0.05 0.02 0.02) = 0.027% Peak unassigned. Peak 2469 (1.57, 1.34, 28.44 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 3.37, residual support = 24.8: O HB ILE 19 - HG13 ILE 19 2.44 +/- 0.13 99.446% * 97.0069% (0.73 3.37 24.83) = 99.998% kept HB3 LYS+ 32 - HG13 ILE 19 6.29 +/- 0.77 0.414% * 0.2801% (0.35 0.02 0.02) = 0.001% HG LEU 17 - HG13 ILE 19 9.24 +/- 1.83 0.109% * 0.5742% (0.72 0.02 0.02) = 0.001% HG13 ILE 29 - HG13 ILE 19 10.31 +/- 0.76 0.023% * 0.3028% (0.38 0.02 0.02) = 0.000% QG2 THR 24 - HG13 ILE 19 15.38 +/- 1.01 0.002% * 0.2366% (0.30 0.02 0.02) = 0.000% HB3 LEU 23 - HG13 ILE 19 13.10 +/- 0.86 0.005% * 0.0888% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG13 ILE 19 21.60 +/- 1.46 0.000% * 0.5742% (0.72 0.02 0.02) = 0.000% HB3 LEU 90 - HG13 ILE 19 20.74 +/- 1.80 0.000% * 0.3723% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG13 ILE 19 22.39 +/- 1.40 0.000% * 0.5641% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2470 (1.50, 1.49, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2471 (1.46, 1.17, 28.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2472 (1.42, 4.04, 70.00 ppm): 11 chemical-shift based assignments, quality = 0.33, support = 2.61, residual support = 20.2: O T QG2 THR 38 - HB THR 38 2.17 +/- 0.01 98.719% * 94.4052% (0.33 2.61 20.25) = 99.990% kept T QB ALA 37 - HB THR 38 5.17 +/- 0.60 1.078% * 0.7233% (0.33 0.02 7.32) = 0.008% QB ALA 42 - HB THR 38 6.31 +/- 0.62 0.199% * 0.6676% (0.30 0.02 2.43) = 0.001% HD3 LYS+ 44 - HB THR 38 13.32 +/- 1.24 0.002% * 0.8173% (0.37 0.02 0.02) = 0.000% HG LEU 74 - HB THR 38 17.10 +/- 1.66 0.000% * 0.3207% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 113 - HB THR 38 20.88 +/- 3.10 0.000% * 0.6372% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 108 - HB THR 38 28.50 +/- 6.53 0.000% * 0.8173% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 20 - HB THR 38 18.07 +/- 1.33 0.000% * 0.2573% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 60 - HB THR 38 21.23 +/- 3.69 0.000% * 0.4058% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 55 - HB THR 38 23.98 +/- 1.75 0.000% * 0.6055% (0.28 0.02 0.02) = 0.000% HG LEU 90 - HB THR 38 30.20 +/- 4.60 0.000% * 0.3428% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2473 (1.42, 1.57, 28.60 ppm): 11 chemical-shift based assignments, quality = 0.105, support = 3.13, residual support = 20.4: O HB3 LYS+ 60 - HD3 LYS+ 60 2.72 +/- 0.58 99.905% * 90.1191% (0.11 3.13 20.44) = 99.999% kept QB ALA 42 - HD3 LYS+ 60 13.07 +/- 2.96 0.030% * 1.2165% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 55 - HD3 LYS+ 60 13.34 +/- 2.21 0.039% * 0.9072% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 44 - HD3 LYS+ 60 12.87 +/- 1.76 0.019% * 1.3267% (0.24 0.02 0.02) = 0.000% QG2 THR 38 - HD3 LYS+ 60 17.23 +/- 2.53 0.003% * 1.2946% (0.24 0.02 0.02) = 0.000% QB ALA 37 - HD3 LYS+ 60 20.98 +/- 3.38 0.001% * 1.2946% (0.24 0.02 0.02) = 0.000% HG LEU 74 - HD3 LYS+ 60 21.82 +/- 2.76 0.001% * 0.5465% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 20 - HD3 LYS+ 60 22.04 +/- 2.53 0.001% * 0.5264% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 113 - HD3 LYS+ 60 31.05 +/- 3.10 0.000% * 0.9634% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 108 - HD3 LYS+ 60 37.38 +/- 6.99 0.000% * 1.3267% (0.24 0.02 0.02) = 0.000% HG LEU 90 - HD3 LYS+ 60 41.47 +/- 4.22 0.000% * 0.4784% (0.09 0.02 0.02) = 0.000% Distance limit 5.27 A violated in 0 structures by 0.00 A, kept. Peak 2474 (1.17, 4.16, 70.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2475 (1.18, 1.49, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2476 (1.18, 1.17, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2477 (1.16, 1.58, 28.63 ppm): 8 chemical-shift based assignments, quality = 0.262, support = 1.06, residual support = 16.6: HG3 PRO 59 - HD3 LYS+ 60 4.27 +/- 0.42 99.840% * 93.6992% (0.26 1.06 16.59) = 99.998% kept HB3 LYS+ 66 - HD3 LYS+ 60 15.05 +/- 2.23 0.108% * 1.0228% (0.15 0.02 0.02) = 0.001% QG2 THR 106 - HD3 LYS+ 60 28.62 +/- 6.09 0.014% * 1.3119% (0.19 0.02 0.02) = 0.000% HG LEU 74 - HD3 LYS+ 60 21.82 +/- 2.76 0.010% * 1.7871% (0.26 0.02 0.02) = 0.000% HB2 LEU 74 - HD3 LYS+ 60 20.60 +/- 2.85 0.015% * 1.0958% (0.16 0.02 0.02) = 0.000% QB ALA 33 - HD3 LYS+ 60 20.64 +/- 1.31 0.009% * 0.4022% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 32 - HD3 LYS+ 60 25.01 +/- 1.55 0.003% * 0.4022% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 LYS+ 60 32.66 +/- 5.00 0.001% * 0.2788% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2478 (0.93, 1.58, 28.57 ppm): 11 chemical-shift based assignments, quality = 0.0573, support = 0.0108, residual support = 0.0108: QG2 VAL 62 - HD3 LYS+ 60 8.93 +/- 1.05 47.707% * 10.6397% (0.11 0.02 0.02) = 54.247% kept HG3 LYS+ 63 - HD3 LYS+ 60 9.12 +/- 2.29 45.256% * 8.0592% (0.08 0.02 0.02) = 38.979% QG2 ILE 29 - HD3 LYS+ 60 13.49 +/- 1.12 3.298% * 9.6486% (0.10 0.02 0.02) = 3.400% HG12 ILE 29 - HD3 LYS+ 60 16.34 +/- 2.02 1.202% * 11.0985% (0.11 0.02 0.02) = 1.426% HG12 ILE 68 - HD3 LYS+ 60 18.74 +/- 1.10 0.525% * 9.6486% (0.10 0.02 0.02) = 0.542% QG2 VAL 73 - HD3 LYS+ 60 19.39 +/- 2.39 0.516% * 8.5956% (0.09 0.02 0.02) = 0.474% QG2 VAL 99 - HD3 LYS+ 60 17.95 +/- 2.72 0.720% * 4.9869% (0.05 0.02 0.02) = 0.384% HG LEU 74 - HD3 LYS+ 60 21.82 +/- 2.76 0.226% * 8.7276% (0.09 0.02 0.02) = 0.210% QG1 VAL 105 - HD3 LYS+ 60 26.58 +/- 4.61 0.100% * 13.2578% (0.13 0.02 0.02) = 0.142% QD1 LEU 17 - HD3 LYS+ 60 25.29 +/- 2.44 0.081% * 13.2873% (0.13 0.02 0.02) = 0.114% HG13 ILE 68 - HD3 LYS+ 60 19.83 +/- 1.26 0.368% * 2.0502% (0.02 0.02 0.02) = 0.081% Distance limit 5.50 A violated in 20 structures by 3.43 A, eliminated. Peak unassigned. Peak 2479 (0.91, 4.04, 70.01 ppm): 13 chemical-shift based assignments, quality = 0.131, support = 1.26, residual support = 2.67: QG1 VAL 40 - HB THR 38 4.86 +/- 0.85 92.651% * 66.7534% (0.13 1.27 2.68) = 99.626% kept HG13 ILE 68 - HB THR 38 10.17 +/- 1.64 1.976% * 4.2214% (0.53 0.02 0.02) = 0.134% QD1 LEU 67 - HB THR 38 10.97 +/- 1.71 1.180% * 4.1840% (0.52 0.02 0.02) = 0.080% QG1 VAL 47 - HB THR 38 10.85 +/- 1.24 1.035% * 4.0739% (0.51 0.02 0.02) = 0.068% QG2 VAL 47 - HB THR 38 10.94 +/- 1.33 2.033% * 1.3029% (0.16 0.02 0.02) = 0.043% QG2 VAL 87 - HB THR 38 21.51 +/- 5.70 0.281% * 4.2120% (0.52 0.02 0.02) = 0.019% QG1 VAL 80 - HB THR 38 17.57 +/- 5.42 0.358% * 2.5604% (0.32 0.02 0.02) = 0.015% QG2 VAL 73 - HB THR 38 15.45 +/- 1.93 0.133% * 2.5604% (0.32 0.02 0.02) = 0.005% QG2 VAL 105 - HB THR 38 19.63 +/- 3.90 0.069% * 3.9933% (0.50 0.02 0.02) = 0.004% HG LEU 74 - HB THR 38 17.10 +/- 1.66 0.065% * 2.4207% (0.30 0.02 0.02) = 0.003% QD1 LEU 17 - HB THR 38 16.34 +/- 3.70 0.152% * 0.6513% (0.08 0.02 0.02) = 0.002% QG1 VAL 122 - HB THR 38 20.71 +/- 1.73 0.027% * 1.8926% (0.24 0.02 0.02) = 0.001% QG2 VAL 125 - HB THR 38 24.48 +/- 4.19 0.038% * 1.1737% (0.15 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 4 structures by 0.14 A, kept. Not enough quality. Peak unassigned. Peak 2480 (0.77, 1.78, 28.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2481 (0.70, 1.58, 28.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2482 (0.62, 1.58, 28.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2483 (9.31, 1.62, 28.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2485 (4.99, 1.38, 28.44 ppm): 2 chemical-shift based assignments, quality = 0.525, support = 0.0196, residual support = 1.86: HA ILE 68 - HG13 ILE 19 5.55 +/- 0.50 97.233% * 60.2419% (0.54 0.02 1.90) = 98.156% kept HA PHE 34 - HG13 ILE 19 10.33 +/- 0.53 2.767% * 39.7581% (0.35 0.02 3.49) = 1.844% Distance limit 5.50 A violated in 14 structures by 0.20 A, eliminated. Peak unassigned. Peak 2486 (4.99, 0.93, 28.37 ppm): 6 chemical-shift based assignments, quality = 0.284, support = 2.52, residual support = 24.3: O HA ILE 68 - HG13 ILE 68 3.09 +/- 0.49 49.048% * 68.4560% (0.41 3.68 35.44) = 68.641% kept O HA ILE 68 - HG12 ILE 68 3.08 +/- 0.40 49.616% * 30.9121% (0.39 1.75 35.44) = 31.355% HA ILE 68 - QD1 LEU 67 5.67 +/- 0.37 1.257% * 0.1692% (0.19 0.02 32.71) = 0.004% HA PHE 34 - HG13 ILE 68 10.03 +/- 0.93 0.044% * 0.1924% (0.21 0.02 0.02) = 0.000% HA PHE 34 - HG12 ILE 68 10.75 +/- 1.25 0.028% * 0.1828% (0.20 0.02 0.02) = 0.000% HA PHE 34 - QD1 LEU 67 13.50 +/- 1.09 0.007% * 0.0875% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2487 (4.51, 2.91, 28.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2491 (2.92, 2.91, 28.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2495 (1.67, 0.68, 28.31 ppm): 5 chemical-shift based assignments, quality = 0.217, support = 2.57, residual support = 17.3: HB3 MET 97 - HG12 ILE 19 3.12 +/- 0.74 99.799% * 93.4677% (0.22 2.57 17.33) = 99.998% kept HG3 ARG+ 84 - HG12 ILE 19 13.26 +/- 1.90 0.097% * 1.2719% (0.38 0.02 0.02) = 0.001% HB3 ARG+ 22 - HG12 ILE 19 11.62 +/- 1.24 0.102% * 0.5817% (0.17 0.02 0.02) = 0.001% T HD3 LYS+ 55 - HG12 ILE 19 23.52 +/- 2.17 0.001% * 2.2666% (0.68 0.02 0.02) = 0.000% HB3 MET 126 - HG12 ILE 19 28.55 +/- 3.94 0.001% * 2.4121% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2497 (1.38, 0.92, 28.42 ppm): 33 chemical-shift based assignments, quality = 0.0984, support = 0.737, residual support = 1.86: HG13 ILE 19 - HG13 ILE 68 3.73 +/- 0.50 62.652% * 39.2124% (0.10 0.75 1.90) = 98.254% kept HG13 ILE 19 - HG12 ILE 68 4.62 +/- 0.60 18.684% * 0.8966% (0.09 0.02 1.90) = 0.670% QG2 THR 39 - QD1 LEU 67 7.04 +/- 1.54 3.686% * 1.6086% (0.15 0.02 0.02) = 0.237% QG2 THR 38 - HG12 ILE 68 7.27 +/- 1.29 2.613% * 1.1399% (0.11 0.02 0.02) = 0.119% QG2 THR 38 - HG13 ILE 68 7.36 +/- 1.22 2.138% * 1.3293% (0.13 0.02 0.02) = 0.114% QG2 THR 39 - HG12 ILE 68 8.98 +/- 0.81 0.437% * 4.8432% (0.46 0.02 0.02) = 0.085% HG LEU 74 - QD1 LEU 67 7.09 +/- 1.08 2.394% * 0.8071% (0.08 0.02 0.02) = 0.077% QG2 THR 39 - HG13 ILE 68 9.45 +/- 0.93 0.342% * 5.6481% (0.54 0.02 0.02) = 0.077% QB ALA 42 - HG12 ILE 68 8.01 +/- 0.51 0.819% * 1.4235% (0.14 0.02 0.02) = 0.047% QB ALA 42 - HG13 ILE 68 8.60 +/- 0.62 0.566% * 1.6601% (0.16 0.02 0.02) = 0.038% QB ALA 42 - QD1 LEU 67 7.15 +/- 0.99 1.963% * 0.4728% (0.05 0.02 0.02) = 0.037% HB3 LYS+ 20 - HG13 ILE 68 9.01 +/- 0.85 0.360% * 2.4547% (0.23 0.02 0.02) = 0.035% HD3 LYS+ 20 - HG13 ILE 68 10.18 +/- 1.07 0.193% * 4.5630% (0.44 0.02 0.02) = 0.035% HG LEU 74 - HG13 ILE 68 9.86 +/- 1.19 0.294% * 2.8337% (0.27 0.02 0.02) = 0.033% HD3 LYS+ 20 - HG12 ILE 68 10.26 +/- 0.88 0.169% * 3.9127% (0.37 0.02 0.02) = 0.026% HG LEU 74 - HG12 ILE 68 10.01 +/- 1.12 0.273% * 2.4298% (0.23 0.02 0.02) = 0.026% HG2 LYS+ 78 - QD1 LEU 67 13.20 +/- 2.88 0.425% * 1.3617% (0.13 0.02 0.02) = 0.023% HB3 LYS+ 20 - HG12 ILE 68 9.36 +/- 0.75 0.271% * 2.1048% (0.20 0.02 0.02) = 0.023% QG2 THR 38 - QD1 LEU 67 8.25 +/- 1.18 0.954% * 0.3786% (0.04 0.02 0.02) = 0.014% HG2 LYS+ 78 - HG12 ILE 68 17.49 +/- 3.28 0.032% * 4.0997% (0.39 0.02 0.02) = 0.005% HG2 LYS+ 78 - HG13 ILE 68 17.22 +/- 2.95 0.020% * 4.7810% (0.46 0.02 0.02) = 0.004% QB ALA 37 - HG13 ILE 68 12.87 +/- 0.97 0.049% * 1.3293% (0.13 0.02 0.02) = 0.003% QB ALA 37 - HG12 ILE 68 12.85 +/- 1.10 0.054% * 1.1399% (0.11 0.02 0.02) = 0.002% HG13 ILE 19 - QD1 LEU 67 9.98 +/- 0.58 0.201% * 0.2978% (0.03 0.02 0.02) = 0.002% HD3 LYS+ 20 - QD1 LEU 67 13.87 +/- 1.31 0.043% * 1.2996% (0.12 0.02 0.02) = 0.002% QB ALA 37 - QD1 LEU 67 11.42 +/- 1.53 0.144% * 0.3786% (0.04 0.02 0.02) = 0.002% HG3 ARG+ 22 - HG12 ILE 68 12.64 +/- 1.42 0.054% * 1.0132% (0.10 0.02 0.02) = 0.002% HG3 ARG+ 22 - HG13 ILE 68 13.09 +/- 1.12 0.040% * 1.1816% (0.11 0.02 0.02) = 0.002% HB3 LYS+ 20 - QD1 LEU 67 13.21 +/- 1.12 0.055% * 0.6991% (0.07 0.02 0.02) = 0.002% HG3 ARG+ 22 - QD1 LEU 67 13.24 +/- 1.58 0.064% * 0.3365% (0.03 0.02 0.02) = 0.001% QB ALA 91 - HG13 ILE 68 18.47 +/- 1.76 0.005% * 2.0367% (0.19 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 68 19.30 +/- 1.73 0.004% * 1.7464% (0.17 0.02 0.02) = 0.000% QB ALA 91 - QD1 LEU 67 18.98 +/- 1.39 0.004% * 0.5801% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2498 (0.91, 1.39, 28.32 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 0.749, residual support = 1.9: HG13 ILE 68 - HG13 ILE 19 3.73 +/- 0.50 94.915% * 84.6454% (0.25 0.75 1.90) = 99.907% kept QG1 VAL 47 - HG13 ILE 19 7.78 +/- 1.23 2.196% * 1.8896% (0.21 0.02 0.02) = 0.052% QD1 LEU 17 - HG13 ILE 19 8.58 +/- 1.39 1.093% * 0.9766% (0.11 0.02 0.02) = 0.013% QD1 LEU 67 - HG13 ILE 19 9.98 +/- 0.58 0.337% * 2.0837% (0.23 0.02 0.02) = 0.009% QG2 VAL 105 - HG13 ILE 19 13.08 +/- 2.82 0.219% * 1.7875% (0.20 0.02 0.02) = 0.005% HG LEU 74 - HG13 ILE 19 10.96 +/- 1.10 0.212% * 1.5521% (0.17 0.02 0.02) = 0.004% QG1 VAL 80 - HG13 ILE 19 12.58 +/- 2.12 0.344% * 0.8032% (0.09 0.02 0.02) = 0.003% QG1 VAL 105 - HG13 ILE 19 12.29 +/- 2.86 0.240% * 0.8876% (0.10 0.02 0.02) = 0.003% QG2 VAL 73 - HG13 ILE 19 13.45 +/- 0.92 0.057% * 2.3337% (0.26 0.02 0.02) = 0.002% HG12 ILE 29 - HG13 ILE 19 10.22 +/- 0.74 0.311% * 0.3522% (0.04 0.02 0.02) = 0.001% QG2 VAL 87 - HG13 ILE 19 15.20 +/- 1.99 0.032% * 2.1735% (0.24 0.02 0.02) = 0.001% QG1 VAL 122 - HG13 ILE 19 14.64 +/- 2.12 0.043% * 0.5150% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2499 (0.92, 0.92, 28.38 ppm): 3 diagonal assignments: HG13 ILE 68 - HG13 ILE 68 (0.26) kept HG12 ILE 68 - HG12 ILE 68 (0.14) QD1 LEU 67 - QD1 LEU 67 (0.09) Peak 2500 (0.73, 0.92, 28.40 ppm): 21 chemical-shift based assignments, quality = 0.331, support = 2.39, residual support = 20.6: O QD1 ILE 68 - HG13 ILE 68 2.14 +/- 0.01 42.159% * 57.1237% (0.57 4.11 35.44) = 58.158% kept O QD1 ILE 68 - HG12 ILE 68 2.14 +/- 0.01 42.160% * 41.0645% (0.44 3.81 35.44) = 41.809% QG2 VAL 40 - QD1 LEU 67 4.17 +/- 1.80 14.630% * 0.0870% (0.18 0.02 0.02) = 0.031% QD1 ILE 68 - QD1 LEU 67 5.86 +/- 0.70 0.164% * 0.0968% (0.20 0.02 32.71) = 0.000% QG2 VAL 40 - HG13 ILE 68 6.97 +/- 0.90 0.059% * 0.2500% (0.51 0.02 0.02) = 0.000% QG2 VAL 40 - HG12 ILE 68 6.66 +/- 0.81 0.071% * 0.1935% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 66 - QD1 LEU 67 6.48 +/- 1.05 0.106% * 0.0841% (0.17 0.02 8.78) = 0.000% HG3 LYS+ 44 - QD1 LEU 67 6.25 +/- 1.40 0.433% * 0.0170% (0.03 0.02 0.86) = 0.000% HG3 LYS+ 66 - HG12 ILE 68 9.34 +/- 1.51 0.012% * 0.1872% (0.38 0.02 0.02) = 0.000% QG2 ILE 48 - HG12 ILE 68 8.25 +/- 1.04 0.016% * 0.0967% (0.20 0.02 0.02) = 0.000% QG2 ILE 48 - QD1 LEU 67 7.82 +/- 1.21 0.036% * 0.0435% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 66 - HG13 ILE 68 10.12 +/- 1.25 0.006% * 0.2418% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 44 - HG12 ILE 68 7.93 +/- 1.35 0.028% * 0.0378% (0.08 0.02 1.56) = 0.000% QG2 ILE 48 - HG13 ILE 68 9.15 +/- 0.86 0.008% * 0.1250% (0.26 0.02 0.02) = 0.000% HG LEU 74 - QD1 LEU 67 7.09 +/- 1.08 0.057% * 0.0165% (0.03 0.02 0.02) = 0.000% QG2 ILE 101 - HG13 ILE 68 9.76 +/- 1.81 0.008% * 0.0951% (0.19 0.02 0.02) = 0.000% QG2 ILE 101 - QD1 LEU 67 8.52 +/- 1.20 0.018% * 0.0331% (0.07 0.02 0.02) = 0.000% QG2 ILE 101 - HG12 ILE 68 10.06 +/- 1.73 0.007% * 0.0736% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 44 - HG13 ILE 68 9.13 +/- 1.05 0.009% * 0.0488% (0.10 0.02 1.56) = 0.000% HG LEU 74 - HG13 ILE 68 9.86 +/- 1.19 0.006% * 0.0475% (0.10 0.02 0.02) = 0.000% HG LEU 74 - HG12 ILE 68 10.01 +/- 1.12 0.005% * 0.0368% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2501 (0.71, 3.92, 69.55 ppm): 10 chemical-shift based assignments, quality = 0.235, support = 1.82, residual support = 18.0: QG2 VAL 94 - HB THR 96 4.38 +/- 0.43 71.676% * 86.1705% (0.24 1.83 18.14) = 99.074% kept QG2 ILE 101 - HB THR 96 8.02 +/- 3.41 20.215% * 2.4841% (0.63 0.02 0.02) = 0.806% QD1 ILE 19 - HB THR 96 7.71 +/- 0.72 3.044% * 1.1237% (0.28 0.02 0.02) = 0.055% QD1 ILE 68 - HB THR 96 8.13 +/- 0.80 2.435% * 0.7736% (0.20 0.02 0.02) = 0.030% HG12 ILE 19 - HB THR 96 8.73 +/- 1.02 1.986% * 0.8549% (0.22 0.02 0.02) = 0.027% HG LEU 74 - HB THR 96 11.10 +/- 2.16 0.472% * 0.3424% (0.09 0.02 0.02) = 0.003% QG2 VAL 40 - HB THR 96 14.02 +/- 1.59 0.082% * 1.3186% (0.33 0.02 0.02) = 0.002% HG LEU 67 - HB THR 96 15.12 +/- 1.29 0.044% * 2.2477% (0.57 0.02 0.02) = 0.002% QG2 ILE 48 - HB THR 96 15.76 +/- 1.20 0.042% * 2.3709% (0.60 0.02 0.02) = 0.002% HG2 PRO 59 - HB THR 96 25.78 +/- 3.14 0.004% * 2.3136% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2502 (0.68, 1.68, 28.25 ppm): 8 chemical-shift based assignments, quality = 0.159, support = 0.0105, residual support = 0.0105: HG2 PRO 59 - HD3 LYS+ 55 10.55 +/- 2.78 41.281% * 9.0802% (0.30 0.02 0.02) = 52.329% kept QG1 VAL 62 - HD3 LYS+ 55 12.83 +/- 1.70 11.026% * 16.2177% (0.54 0.02 0.02) = 24.962% QG2 ILE 48 - HD3 LYS+ 55 10.08 +/- 1.19 45.204% * 2.7410% (0.09 0.02 0.02) = 17.297% QD1 ILE 19 - HD3 LYS+ 55 18.59 +/- 1.80 1.292% * 18.6963% (0.63 0.02 0.02) = 3.372% HG12 ILE 19 - HD3 LYS+ 55 23.52 +/- 2.17 0.328% * 19.8524% (0.66 0.02 0.02) = 0.908% HG LEU 67 - HD3 LYS+ 55 21.95 +/- 1.53 0.511% * 9.8584% (0.33 0.02 0.02) = 0.703% QG2 VAL 94 - HD3 LYS+ 55 27.92 +/- 2.33 0.105% * 19.5459% (0.65 0.02 0.02) = 0.287% QG2 ILE 101 - HD3 LYS+ 55 24.48 +/- 2.33 0.254% * 4.0081% (0.13 0.02 0.02) = 0.142% Distance limit 5.50 A violated in 19 structures by 5.11 A, eliminated. Peak unassigned. Peak 2503 (0.69, 0.68, 28.19 ppm): 1 diagonal assignment: HG12 ILE 19 - HG12 ILE 19 (0.41) kept Peak 2504 (0.29, 1.63, 28.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2505 (0.01, 0.68, 28.20 ppm): 1 chemical-shift based assignment, quality = 0.39, support = 3.31, residual support = 24.8: O QG2 ILE 19 - HG12 ILE 19 2.60 +/- 0.32 100.000% *100.0000% (0.39 3.31 24.83) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2506 (8.94, 3.92, 69.46 ppm): 4 chemical-shift based assignments, quality = 0.847, support = 2.87, residual support = 23.8: O HN THR 96 - HB THR 96 2.54 +/- 0.50 86.126% * 98.3618% (0.85 2.88 23.79) = 99.953% kept HN MET 97 - HB THR 96 3.93 +/- 0.36 13.834% * 0.2837% (0.35 0.02 2.62) = 0.046% HN PHE 21 - HB THR 96 10.81 +/- 1.24 0.027% * 0.6885% (0.85 0.02 0.02) = 0.000% HN ARG+ 22 - HB THR 96 11.90 +/- 1.46 0.013% * 0.6659% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2507 (7.08, 4.39, 69.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2508 (4.83, 3.92, 69.48 ppm): 3 chemical-shift based assignments, quality = 0.173, support = 2.66, residual support = 23.8: O HA THR 96 - HB THR 96 2.64 +/- 0.26 98.861% * 95.4102% (0.17 2.66 23.79) = 99.965% kept HA MET 97 - HB THR 96 5.81 +/- 0.31 1.129% * 2.8928% (0.70 0.02 2.62) = 0.035% HA GLU- 107 - HB THR 96 14.75 +/- 2.46 0.010% * 1.6970% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2509 (4.48, 1.22, 28.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2511 (3.92, 3.92, 69.47 ppm): 1 diagonal assignment: HB THR 96 - HB THR 96 (0.81) kept Peak 2522 (1.65, 0.80, 27.97 ppm): 18 chemical-shift based assignments, quality = 0.139, support = 5.21, residual support = 51.6: O HB2 LEU 67 - QD2 LEU 67 3.08 +/- 0.21 30.866% * 89.4790% (0.14 5.22 51.68) = 99.836% kept O HB ILE 100 - HG12 ILE 100 2.71 +/- 0.25 63.635% * 0.0412% (0.02 0.02 13.31) = 0.095% HB ILE 100 - QD2 LEU 67 6.83 +/- 1.60 4.573% * 0.3431% (0.14 0.02 0.02) = 0.057% HB3 MET 97 - QD2 LEU 67 8.83 +/- 0.53 0.064% * 2.1458% (0.87 0.02 0.02) = 0.005% HG12 ILE 101 - QD2 LEU 67 8.89 +/- 2.38 0.247% * 0.3431% (0.14 0.02 0.02) = 0.003% HB3 ARG+ 22 - QD2 LEU 67 11.06 +/- 1.28 0.020% * 2.0525% (0.83 0.02 0.02) = 0.001% HG3 ARG+ 84 - QD2 LEU 67 12.57 +/- 1.27 0.009% * 2.2038% (0.90 0.02 0.02) = 0.001% HG12 ILE 101 - HG12 ILE 100 6.74 +/- 0.91 0.440% * 0.0412% (0.02 0.02 8.45) = 0.001% HB3 ARG+ 22 - HG12 ILE 100 14.88 +/- 4.09 0.070% * 0.2465% (0.10 0.02 0.02) = 0.001% HG LEU 23 - QD2 LEU 67 10.66 +/- 1.21 0.025% * 0.4400% (0.18 0.02 0.02) = 0.000% HB3 MET 97 - HG12 ILE 100 11.49 +/- 1.68 0.018% * 0.2577% (0.10 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG12 ILE 100 14.42 +/- 2.79 0.012% * 0.2647% (0.11 0.02 0.02) = 0.000% HB2 LEU 67 - HG12 ILE 100 11.42 +/- 1.74 0.015% * 0.0412% (0.02 0.02 0.02) = 0.000% HB3 MET 126 - QD2 LEU 67 23.71 +/- 4.36 0.000% * 1.4384% (0.58 0.02 0.02) = 0.000% HG LEU 23 - HG12 ILE 100 17.04 +/- 3.47 0.005% * 0.0529% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 55 - QD2 LEU 67 18.98 +/- 1.05 0.001% * 0.3894% (0.16 0.02 0.02) = 0.000% HB3 MET 126 - HG12 ILE 100 22.83 +/- 5.04 0.001% * 0.1728% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG12 ILE 100 27.96 +/- 3.27 0.000% * 0.0468% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2523 (1.40, 1.22, 28.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2524 (1.23, 1.40, 27.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2525 (1.22, 1.22, 27.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2526 (1.21, 0.80, 27.93 ppm): 4 chemical-shift based assignments, quality = 0.153, support = 3.21, residual support = 24.4: HB ILE 68 - QD2 LEU 67 4.53 +/- 0.46 41.663% * 72.2838% (0.20 4.31 32.71) = 74.672% kept HG LEU 74 - HG12 ILE 100 4.56 +/- 0.47 37.783% * 26.2899% (0.10 3.06 23.14) = 24.630% T HG LEU 74 - QD2 LEU 67 5.53 +/- 1.13 20.334% * 1.3848% (0.84 0.02 0.02) = 0.698% T HB ILE 68 - HG12 ILE 100 11.35 +/- 1.46 0.220% * 0.0416% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2527 (0.84, 1.40, 27.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2528 (0.83, 1.22, 27.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2529 (0.81, 0.81, 27.87 ppm): 1 diagonal assignment: QD2 LEU 67 - QD2 LEU 67 (0.99) kept Peak 2530 (0.48, 0.81, 27.90 ppm): 2 chemical-shift based assignments, quality = 0.0774, support = 1.69, residual support = 18.8: QG2 ILE 68 - QD2 LEU 67 4.30 +/- 0.43 70.774% * 35.8457% (0.13 2.94 32.71) = 57.502% kept QD2 LEU 43 - QD2 LEU 67 5.66 +/- 1.61 29.226% * 64.1543% (0.80 0.89 1.49) = 42.498% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2531 (-0.04, 0.81, 27.84 ppm): 2 chemical-shift based assignments, quality = 0.533, support = 0.0196, residual support = 0.0196: QD1 LEU 74 - QD2 LEU 67 3.77 +/- 1.08 66.599% * 95.7723% (0.55 0.02 0.02) = 97.834% kept QD1 LEU 74 - HG12 ILE 100 4.60 +/- 0.97 33.401% * 4.2277% (0.02 0.02 23.14) = 2.166% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2532 (8.47, 0.72, 27.60 ppm): 10 chemical-shift based assignments, quality = 0.0414, support = 5.73, residual support = 92.6: HN LEU 74 - HG LEU 74 2.68 +/- 0.66 99.957% * 87.1386% (0.04 5.73 92.65) = 100.000% kept HN LYS+ 113 - HG LEU 74 15.29 +/- 2.24 0.018% * 0.4747% (0.06 0.02 0.02) = 0.000% HN GLU- 18 - HG LEU 74 13.48 +/- 1.84 0.017% * 0.2640% (0.04 0.02 0.02) = 0.000% HN GLU- 107 - HG LEU 74 15.98 +/- 2.39 0.005% * 0.5007% (0.07 0.02 0.02) = 0.000% HN LEU 74 - HG2 PRO 59 22.55 +/- 3.25 0.001% * 1.6809% (0.23 0.02 0.02) = 0.000% HN GLY 92 - HG LEU 74 20.85 +/- 1.83 0.001% * 0.4747% (0.06 0.02 0.02) = 0.000% HN LYS+ 113 - HG2 PRO 59 29.40 +/- 3.37 0.000% * 2.6216% (0.36 0.02 0.02) = 0.000% HN GLU- 107 - HG2 PRO 59 33.45 +/- 6.43 0.000% * 2.7652% (0.38 0.02 0.02) = 0.000% HN GLU- 18 - HG2 PRO 59 25.94 +/- 3.01 0.000% * 1.4581% (0.20 0.02 0.02) = 0.000% HN GLY 92 - HG2 PRO 59 37.21 +/- 3.34 0.000% * 2.6216% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2533 (4.47, 2.05, 27.61 ppm): 18 chemical-shift based assignments, quality = 0.25, support = 3.3, residual support = 11.4: O HA PRO 86 - HG3 PRO 86 3.94 +/- 0.04 99.032% * 90.7578% (0.25 3.30 11.35) = 99.994% kept HA GLU- 50 - HG3 ARG+ 53 9.57 +/- 1.35 0.728% * 0.5987% (0.27 0.02 0.02) = 0.005% HA CYS 123 - HG3 PRO 86 15.68 +/- 2.98 0.098% * 0.2709% (0.12 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 PRO 86 16.53 +/- 2.90 0.038% * 0.5909% (0.27 0.02 0.02) = 0.000% HA ILE 101 - HG3 PRO 86 16.82 +/- 2.12 0.023% * 0.4784% (0.22 0.02 0.02) = 0.000% HA ILE 100 - HG3 PRO 86 17.58 +/- 1.96 0.017% * 0.5035% (0.23 0.02 0.02) = 0.000% HA ASN 76 - HG3 PRO 86 20.43 +/- 2.95 0.020% * 0.3996% (0.18 0.02 0.02) = 0.000% HA VAL 99 - HG3 PRO 86 17.02 +/- 1.72 0.020% * 0.2473% (0.11 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 ARG+ 53 21.99 +/- 2.52 0.005% * 1.0205% (0.46 0.02 0.02) = 0.000% HA SER 77 - HG3 PRO 86 18.28 +/- 1.98 0.013% * 0.2034% (0.09 0.02 0.02) = 0.000% HA VAL 99 - HG3 ARG+ 53 24.38 +/- 2.88 0.003% * 0.4271% (0.19 0.02 0.02) = 0.000% HA ILE 100 - HG3 ARG+ 53 27.36 +/- 2.95 0.001% * 0.8696% (0.40 0.02 0.02) = 0.000% HA ILE 101 - HG3 ARG+ 53 29.18 +/- 3.05 0.001% * 0.8263% (0.38 0.02 0.02) = 0.000% HA PRO 86 - HG3 ARG+ 53 32.70 +/- 4.53 0.000% * 0.9504% (0.43 0.02 0.02) = 0.000% HA ASN 76 - HG3 ARG+ 53 32.38 +/- 3.28 0.000% * 0.6902% (0.31 0.02 0.02) = 0.000% HA SER 77 - HG3 ARG+ 53 32.06 +/- 3.78 0.000% * 0.3512% (0.16 0.02 0.02) = 0.000% HA GLU- 50 - HG3 PRO 86 30.92 +/- 2.20 0.000% * 0.3466% (0.16 0.02 0.02) = 0.000% HA CYS 123 - HG3 ARG+ 53 40.86 +/- 3.36 0.000% * 0.4678% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2534 (4.29, 1.77, 27.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2535 (4.30, 1.68, 27.61 ppm): 10 chemical-shift based assignments, quality = 0.126, support = 1.05, residual support = 12.4: HA SER 85 - HG3 ARG+ 84 5.31 +/- 0.37 96.545% * 69.7073% (0.13 1.06 12.39) = 99.774% kept HA PRO 104 - HG3 ARG+ 84 11.84 +/- 1.69 1.062% * 6.6157% (0.63 0.02 0.02) = 0.104% HA LEU 90 - HG3 ARG+ 84 13.75 +/- 2.30 0.612% * 5.3448% (0.51 0.02 0.02) = 0.048% HA PRO 112 - HG3 ARG+ 84 13.72 +/- 1.60 0.484% * 3.5118% (0.33 0.02 0.02) = 0.025% HA ILE 29 - HG3 ARG+ 84 18.78 +/- 3.70 0.261% * 5.3448% (0.51 0.02 0.02) = 0.021% HA ALA 91 - HG3 ARG+ 84 14.06 +/- 2.59 0.785% * 1.4860% (0.14 0.02 0.02) = 0.017% HA THR 106 - HG3 ARG+ 84 16.76 +/- 1.94 0.125% * 4.3180% (0.41 0.02 0.02) = 0.008% HA VAL 65 - HG3 ARG+ 84 19.01 +/- 3.34 0.112% * 1.0299% (0.10 0.02 0.02) = 0.002% HD3 PRO 59 - HG3 ARG+ 84 26.74 +/- 3.34 0.009% * 1.3209% (0.13 0.02 0.02) = 0.000% HA PRO 52 - HG3 ARG+ 84 30.83 +/- 3.47 0.004% * 1.3209% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.09 A, kept. Peak 2536 (3.90, 2.14, 27.77 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB THR 96 - HG2 PRO 104 7.30 +/- 1.61 44.492% * 5.4408% (0.11 0.02 0.02) = 43.579% HD2 PRO 86 - HG2 PRO 104 10.14 +/- 2.43 5.757% * 12.3532% (0.26 0.02 0.02) = 12.804% HB3 CYS 121 - HG2 PRO 104 8.28 +/- 2.01 23.646% * 2.9530% (0.06 0.02 0.02) = 12.570% HB2 SER 85 - HG2 PRO 104 10.30 +/- 3.01 16.158% * 4.3181% (0.09 0.02 0.02) = 12.561% HB2 SER 77 - HG2 PRO 104 13.63 +/- 2.97 1.722% * 18.2252% (0.38 0.02 0.02) = 5.648% HD2 PRO 116 - HG2 PRO 104 11.59 +/- 1.68 2.808% * 10.6207% (0.22 0.02 0.02) = 5.369% HB3 SER 77 - HG2 PRO 104 13.46 +/- 3.23 2.759% * 8.6948% (0.18 0.02 0.02) = 4.318% HA VAL 125 - HG2 PRO 104 15.46 +/- 2.82 0.985% * 8.9703% (0.19 0.02 0.02) = 1.591% HA LEU 74 - HG2 PRO 104 13.03 +/- 1.80 1.544% * 4.3181% (0.09 0.02 0.02) = 1.200% HA LYS+ 44 - HG2 PRO 104 19.53 +/- 1.42 0.105% * 17.4415% (0.36 0.02 0.02) = 0.331% HA ILE 48 - HG2 PRO 104 24.75 +/- 1.44 0.024% * 6.6644% (0.14 0.02 0.02) = 0.029% Peak unassigned. Peak 2537 (3.84, 2.02, 27.60 ppm): 16 chemical-shift based assignments, quality = 0.117, support = 0.829, residual support = 6.28: O HD3 PRO 86 - HG2 PRO 86 2.48 +/- 0.28 53.144% * 42.1663% (0.21 1.50 11.35) = 55.272% kept O T HD3 PRO 86 - HG3 PRO 86 2.73 +/- 0.28 33.036% * 54.8234% (0.14 2.96 11.35) = 44.672% T HD3 PRO 116 - HG2 PRO 86 4.40 +/- 1.51 6.154% * 0.1880% (0.07 0.02 8.27) = 0.029% T HD3 PRO 116 - HG3 PRO 86 5.00 +/- 1.48 4.196% * 0.1240% (0.05 0.02 8.27) = 0.013% HA2 GLY 92 - HG3 PRO 86 6.89 +/- 1.74 1.129% * 0.1955% (0.07 0.02 0.02) = 0.005% HA2 GLY 92 - HG2 PRO 86 6.56 +/- 1.61 0.497% * 0.2965% (0.11 0.02 0.02) = 0.004% HA VAL 87 - HG3 PRO 86 5.65 +/- 0.72 0.435% * 0.1651% (0.06 0.02 7.46) = 0.002% HA VAL 87 - HG2 PRO 86 6.14 +/- 0.68 0.258% * 0.2504% (0.09 0.02 7.46) = 0.002% HB2 SER 85 - HG2 PRO 86 5.68 +/- 0.69 0.428% * 0.1067% (0.04 0.02 1.23) = 0.001% HB2 SER 85 - HG3 PRO 86 5.53 +/- 0.81 0.579% * 0.0703% (0.03 0.02 1.23) = 0.001% HB3 SER 88 - HG3 PRO 86 8.20 +/- 1.52 0.103% * 0.2113% (0.08 0.02 0.02) = 0.001% HB3 SER 88 - HG2 PRO 86 8.68 +/- 1.17 0.040% * 0.3204% (0.12 0.02 0.02) = 0.000% HA LYS+ 44 - HG2 PRO 86 22.62 +/- 1.17 0.000% * 0.3336% (0.13 0.02 0.02) = 0.000% HA LYS+ 44 - HG3 PRO 86 22.92 +/- 1.52 0.000% * 0.2200% (0.08 0.02 0.02) = 0.000% HA ILE 48 - HG2 PRO 86 26.54 +/- 1.26 0.000% * 0.3185% (0.12 0.02 0.02) = 0.000% HA ILE 48 - HG3 PRO 86 26.77 +/- 1.52 0.000% * 0.2100% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2538 (3.61, 1.99, 27.56 ppm): 4 chemical-shift based assignments, quality = 0.324, support = 1.27, residual support = 4.94: HD2 PRO 112 - HG3 PRO 104 4.46 +/- 0.14 98.257% * 97.3300% (0.32 1.27 4.94) = 99.990% kept HD2 PRO 112 - HG2 PRO 86 9.50 +/- 1.30 1.737% * 0.5363% (0.11 0.02 0.02) = 0.010% HA ILE 48 - HG3 PRO 104 24.93 +/- 1.38 0.004% * 1.5810% (0.33 0.02 0.02) = 0.000% HA ILE 48 - HG2 PRO 86 26.54 +/- 1.26 0.002% * 0.5527% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2539 (3.61, 1.93, 27.60 ppm): 4 chemical-shift based assignments, quality = 0.366, support = 1.0, residual support = 3.0: O HD2 PRO 112 - HG2 PRO 112 2.53 +/- 0.28 99.759% * 95.7116% (0.37 1.00 3.00) = 99.998% kept HD2 PRO 104 - HG2 PRO 112 7.14 +/- 0.92 0.240% * 0.9401% (0.18 0.02 4.94) = 0.002% HD2 PRO 31 - HG2 PRO 112 17.27 +/- 2.09 0.001% * 0.5217% (0.10 0.02 0.02) = 0.000% HA ILE 48 - HG2 PRO 112 24.59 +/- 2.65 0.000% * 2.8266% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2540 (3.29, 1.46, 27.64 ppm): 6 chemical-shift based assignments, quality = 0.0444, support = 0.0113, residual support = 0.0113: HA LEU 23 - HG LEU 74 15.51 +/- 1.75 60.952% * 7.9407% (0.08 0.02 0.02) = 56.406% kept T HE3 LYS+ 63 - HG LEU 74 17.55 +/- 3.61 34.581% * 8.6789% (0.09 0.02 0.02) = 34.977% HA LEU 23 - HG LEU 90 30.53 +/- 3.29 1.621% * 23.0382% (0.23 0.02 0.02) = 4.351% HD3 ARG+ 53 - HG LEU 74 27.76 +/- 2.09 2.189% * 9.0130% (0.09 0.02 0.02) = 2.299% HD3 ARG+ 53 - HG LEU 90 39.64 +/- 4.41 0.340% * 26.1493% (0.26 0.02 0.02) = 1.037% HE3 LYS+ 63 - HG LEU 90 39.00 +/- 4.12 0.317% * 25.1798% (0.25 0.02 0.02) = 0.929% Distance limit 5.50 A violated in 20 structures by 10.01 A, eliminated. Peak unassigned. Peak 2542 (3.18, 1.66, 27.58 ppm): 8 chemical-shift based assignments, quality = 0.907, support = 2.08, residual support = 37.1: O HD3 ARG+ 84 - HG3 ARG+ 84 2.67 +/- 0.28 99.810% * 98.6128% (0.91 2.08 37.12) = 100.000% kept HD3 ARG+ 84 - HG12 ILE 101 14.06 +/- 3.55 0.159% * 0.1539% (0.15 0.02 0.02) = 0.000% HD3 PRO 35 - HG3 ARG+ 84 18.15 +/- 4.93 0.024% * 0.1756% (0.17 0.02 0.02) = 0.000% HB3 PHE 34 - HG3 ARG+ 84 19.69 +/- 3.97 0.003% * 0.6889% (0.66 0.02 0.02) = 0.000% HB3 PHE 34 - HG12 ILE 101 19.97 +/- 2.51 0.001% * 0.1117% (0.11 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 ARG+ 84 24.33 +/- 3.09 0.000% * 0.1967% (0.19 0.02 0.02) = 0.000% HD3 PRO 35 - HG12 ILE 101 19.03 +/- 2.97 0.002% * 0.0285% (0.03 0.02 0.02) = 0.000% HA1 GLY 58 - HG12 ILE 101 20.83 +/- 2.77 0.001% * 0.0319% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2546 (2.58, 2.14, 27.70 ppm): Eliminated by volume filter. No tentative assignment possible. 3 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 PHE 34 - HG2 PRO 104 19.98 +/- 2.37 61.544% * 23.4693% (0.25 0.02 0.02) = 49.512% HB3 ASP- 36 - HG2 PRO 104 23.96 +/- 2.61 20.720% * 38.6943% (0.41 0.02 0.02) = 27.483% HA1 GLY 58 - HG2 PRO 104 25.60 +/- 1.91 17.737% * 37.8364% (0.40 0.02 0.02) = 23.005% Peak unassigned. Peak 2547 (2.58, 2.08, 27.66 ppm): 6 chemical-shift based assignments, quality = 0.754, support = 0.0195, residual support = 0.0195: HA1 GLY 58 - HG3 ARG+ 53 12.00 +/- 2.15 88.788% * 34.1863% (0.77 0.02 0.02) = 97.359% kept HB2 PHE 34 - HG3 ARG+ 53 24.83 +/- 2.60 1.567% * 22.6008% (0.51 0.02 0.02) = 1.136% HB3 ASP- 36 - HG3 ARG+ 53 27.67 +/- 3.32 0.762% * 34.9161% (0.79 0.02 0.02) = 0.854% HB2 PHE 34 - HG3 PRO 86 21.76 +/- 4.68 6.927% * 2.0448% (0.05 0.02 0.02) = 0.454% HB3 ASP- 36 - HG3 PRO 86 26.46 +/- 4.61 1.334% * 3.1590% (0.07 0.02 0.02) = 0.135% HA1 GLY 58 - HG3 PRO 86 29.25 +/- 1.66 0.622% * 3.0930% (0.07 0.02 0.02) = 0.062% Distance limit 5.50 A violated in 19 structures by 6.53 A, eliminated. Peak unassigned. Peak 2551 (2.30, 2.02, 27.54 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: O HB2 PRO 86 - HG3 PRO 86 2.49 +/- 0.25 29.788% * 12.7387% (0.10 0.02 11.35) = 30.443% O HB2 PRO 86 - HG2 PRO 86 2.63 +/- 0.24 21.771% * 16.0530% (0.12 0.02 11.35) = 28.039% O HB3 PRO 86 - HG2 PRO 86 2.53 +/- 0.30 28.871% * 11.6568% (0.09 0.02 11.35) = 27.000% O HB3 PRO 86 - HG3 PRO 86 2.73 +/- 0.31 19.562% * 9.2502% (0.07 0.02 11.35) = 14.517% HB2 TYR 83 - HG2 PRO 86 11.04 +/- 0.89 0.004% * 2.9720% (0.02 0.02 0.02) = 0.001% HB2 TYR 83 - HG3 PRO 86 11.39 +/- 1.03 0.003% * 2.3584% (0.02 0.02 0.02) = 0.001% HG3 GLU- 64 - HG2 PRO 86 26.35 +/- 2.33 0.000% * 16.3773% (0.12 0.02 0.02) = 0.000% T HG3 GLU- 64 - HG3 PRO 86 26.64 +/- 2.27 0.000% * 12.9960% (0.10 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 PRO 86 28.96 +/- 1.53 0.000% * 8.6966% (0.07 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 PRO 86 29.25 +/- 1.66 0.000% * 6.9011% (0.05 0.02 0.02) = 0.000% Peak unassigned. Peak 2557 (2.04, 1.63, 27.60 ppm): 30 chemical-shift based assignments, quality = 0.484, support = 5.15, residual support = 29.1: HB3 GLU- 75 - HG12 ILE 101 4.63 +/- 0.65 79.487% * 92.4442% (0.48 5.16 29.11) = 99.940% kept HG3 PRO 86 - HG3 ARG+ 84 8.64 +/- 1.08 3.991% * 0.3305% (0.45 0.02 0.02) = 0.018% T HB3 LYS+ 110 - HG12 ILE 101 11.94 +/- 3.67 1.672% * 0.5648% (0.76 0.02 0.02) = 0.013% HB3 PRO 112 - HG12 ILE 101 12.21 +/- 3.99 4.698% * 0.1966% (0.27 0.02 0.02) = 0.013% HB2 PRO 112 - HG12 ILE 101 12.32 +/- 3.61 1.202% * 0.2369% (0.32 0.02 0.02) = 0.004% HB2 GLU- 18 - HG3 ARG+ 84 11.89 +/- 2.92 5.451% * 0.0520% (0.07 0.02 0.02) = 0.004% HB3 GLU- 107 - HG12 ILE 101 14.66 +/- 3.03 0.245% * 0.5168% (0.70 0.02 0.02) = 0.002% HG2 PRO 116 - HG3 ARG+ 84 11.45 +/- 2.00 1.016% * 0.1041% (0.14 0.02 0.02) = 0.001% HB3 GLU- 75 - HG3 ARG+ 84 12.72 +/- 1.68 0.402% * 0.2098% (0.28 0.02 0.02) = 0.001% HG3 PRO 86 - HG12 ILE 101 16.41 +/- 3.27 0.107% * 0.5648% (0.76 0.02 0.02) = 0.001% HB2 PRO 112 - HG3 ARG+ 84 12.13 +/- 1.85 0.386% * 0.1386% (0.19 0.02 0.02) = 0.001% T HB2 LYS+ 44 - HG12 ILE 101 14.53 +/- 2.01 0.154% * 0.3032% (0.41 0.02 0.02) = 0.001% HB3 PRO 112 - HG3 ARG+ 84 12.33 +/- 1.77 0.309% * 0.1150% (0.16 0.02 0.02) = 0.000% HB3 PRO 31 - HG12 ILE 101 15.24 +/- 1.72 0.106% * 0.3032% (0.41 0.02 0.02) = 0.000% HB VAL 62 - HG12 ILE 101 17.09 +/- 2.61 0.052% * 0.5648% (0.76 0.02 0.02) = 0.000% HB2 GLU- 18 - HG12 ILE 101 14.35 +/- 3.20 0.313% * 0.0889% (0.12 0.02 0.02) = 0.000% T HB3 LYS+ 110 - HG3 ARG+ 84 16.13 +/- 1.86 0.066% * 0.3305% (0.45 0.02 0.02) = 0.000% HG2 PRO 116 - HG12 ILE 101 18.29 +/- 3.59 0.059% * 0.1778% (0.24 0.02 0.02) = 0.000% HB3 PRO 31 - HG3 ARG+ 84 16.52 +/- 1.97 0.056% * 0.1774% (0.24 0.02 0.02) = 0.000% HB2 GLU- 45 - HG12 ILE 101 19.74 +/- 2.16 0.018% * 0.4614% (0.62 0.02 0.02) = 0.000% HG2 GLU- 64 - HG12 ILE 101 16.81 +/- 3.37 0.069% * 0.1140% (0.15 0.02 0.02) = 0.000% HB VAL 62 - HG3 ARG+ 84 21.03 +/- 3.28 0.023% * 0.3305% (0.45 0.02 0.02) = 0.000% T HB2 LYS+ 44 - HG3 ARG+ 84 18.18 +/- 1.96 0.042% * 0.1774% (0.24 0.02 0.02) = 0.000% HB3 GLU- 45 - HG12 ILE 101 20.44 +/- 2.14 0.016% * 0.4404% (0.60 0.02 0.02) = 0.000% HB3 GLU- 107 - HG3 ARG+ 84 20.62 +/- 2.48 0.015% * 0.3024% (0.41 0.02 0.02) = 0.000% HB2 GLU- 45 - HG3 ARG+ 84 23.09 +/- 1.76 0.007% * 0.2700% (0.36 0.02 0.02) = 0.000% HB3 GLU- 45 - HG3 ARG+ 84 23.46 +/- 2.15 0.007% * 0.2577% (0.35 0.02 0.02) = 0.000% HG2 GLU- 64 - HG3 ARG+ 84 21.18 +/- 3.31 0.027% * 0.0667% (0.09 0.02 0.02) = 0.000% HG3 ARG+ 53 - HG12 ILE 101 28.98 +/- 2.47 0.002% * 0.1009% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 53 - HG3 ARG+ 84 29.74 +/- 4.93 0.003% * 0.0590% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2558 (2.03, 1.30, 27.57 ppm): 16 chemical-shift based assignments, quality = 0.228, support = 4.41, residual support = 23.7: HB3 GLU- 75 - HG LEU 74 4.33 +/- 0.52 97.798% * 93.0928% (0.23 4.41 23.70) = 99.990% kept T HB2 LYS+ 44 - HG LEU 74 11.42 +/- 1.14 0.468% * 0.5385% (0.29 0.02 0.02) = 0.003% T HB VAL 62 - HG LEU 74 13.84 +/- 2.33 0.193% * 0.6432% (0.35 0.02 0.02) = 0.001% T HB3 PRO 31 - HG LEU 74 13.14 +/- 0.80 0.179% * 0.5385% (0.29 0.02 0.02) = 0.001% HB2 PRO 112 - HG LEU 74 14.78 +/- 2.95 0.181% * 0.4498% (0.24 0.02 0.02) = 0.001% HB3 PRO 112 - HG LEU 74 14.78 +/- 3.08 0.185% * 0.3901% (0.21 0.02 0.02) = 0.001% T HB3 LYS+ 110 - HG LEU 74 15.56 +/- 2.40 0.089% * 0.7350% (0.40 0.02 0.02) = 0.001% HG2 GLU- 64 - HG LEU 74 13.69 +/- 2.12 0.241% * 0.2529% (0.14 0.02 0.02) = 0.001% HB2 GLU- 18 - HG LEU 74 14.95 +/- 2.34 0.245% * 0.2062% (0.11 0.02 0.02) = 0.001% T HB VAL 105 - HG LEU 74 13.76 +/- 2.47 0.233% * 0.1651% (0.09 0.02 0.02) = 0.000% HB3 GLU- 45 - HG LEU 74 17.23 +/- 1.61 0.038% * 0.6845% (0.37 0.02 0.02) = 0.000% HB3 GLU- 107 - HG LEU 74 18.12 +/- 2.47 0.034% * 0.7350% (0.40 0.02 0.02) = 0.000% HB2 GLU- 45 - HG LEU 74 16.51 +/- 1.14 0.049% * 0.4498% (0.24 0.02 0.02) = 0.000% T HG3 PRO 86 - HG LEU 74 17.93 +/- 1.28 0.023% * 0.6432% (0.35 0.02 0.02) = 0.000% HG2 PRO 116 - HG LEU 74 20.42 +/- 2.38 0.014% * 0.3609% (0.19 0.02 0.02) = 0.000% T HG2 PRO 86 - HG LEU 74 17.46 +/- 1.16 0.028% * 0.1144% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2568 (2.01, 2.01, 27.51 ppm): 1 diagonal assignment: HG2 PRO 86 - HG2 PRO 86 (0.12) kept Peak 2569 (1.85, 1.46, 27.62 ppm): 14 chemical-shift based assignments, quality = 0.103, support = 1.44, residual support = 3.58: T HB3 LYS+ 72 - HG LEU 74 5.39 +/- 0.63 53.081% * 80.5966% (0.10 1.45 3.61) = 99.102% kept T HB2 LYS+ 66 - HG LEU 74 8.32 +/- 2.22 16.114% * 1.1096% (0.10 0.02 0.02) = 0.414% HD3 LYS+ 117 - HG LEU 90 6.59 +/- 2.07 28.380% * 0.5917% (0.06 0.02 0.02) = 0.389% HG3 PRO 112 - HG LEU 90 13.76 +/- 2.34 1.145% * 2.2197% (0.21 0.02 0.02) = 0.059% HB2 PRO 104 - HG LEU 74 11.23 +/- 1.91 0.889% * 1.0829% (0.10 0.02 0.02) = 0.022% HB2 PRO 104 - HG LEU 90 16.09 +/- 2.62 0.148% * 2.4532% (0.23 0.02 0.02) = 0.008% HG3 PRO 112 - HG LEU 74 14.14 +/- 1.88 0.196% * 0.9798% (0.09 0.02 0.02) = 0.004% T HB3 PRO 59 - HG LEU 74 21.73 +/- 2.71 0.015% * 0.9798% (0.09 0.02 0.02) = 0.000% T HB2 PRO 59 - HG LEU 74 21.22 +/- 2.68 0.018% * 0.7588% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 72 - HG LEU 90 27.77 +/- 3.36 0.004% * 2.5139% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 66 - HG LEU 90 28.36 +/- 3.54 0.004% * 2.5139% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 117 - HG LEU 74 25.55 +/- 2.41 0.005% * 0.2612% (0.02 0.02 0.02) = 0.000% T HB3 PRO 59 - HG LEU 90 40.64 +/- 4.25 0.000% * 2.2197% (0.21 0.02 0.02) = 0.000% T HB2 PRO 59 - HG LEU 90 40.49 +/- 4.09 0.000% * 1.7192% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.18 A, kept. Not enough quality. Peak unassigned. Peak 2570 (1.73, 2.03, 27.51 ppm): 12 chemical-shift based assignments, quality = 0.0129, support = 1.28, residual support = 3.19: HB VAL 94 - HG2 PRO 86 3.87 +/- 0.36 67.213% * 56.4402% (0.01 1.30 3.24) = 98.350% kept HB VAL 94 - HG3 PRO 86 4.63 +/- 0.81 28.573% * 1.7333% (0.03 0.02 3.24) = 1.284% HB ILE 48 - HG3 ARG+ 53 10.09 +/- 2.02 1.238% * 7.1730% (0.11 0.02 0.02) = 0.230% HB3 GLU- 50 - HG3 ARG+ 53 10.03 +/- 1.37 0.358% * 8.4176% (0.13 0.02 0.02) = 0.078% T HB2 ARG+ 84 - HG3 PRO 86 8.10 +/- 0.46 1.026% * 1.2013% (0.02 0.02 0.02) = 0.032% HB2 ARG+ 84 - HG2 PRO 86 7.83 +/- 0.63 1.588% * 0.6003% (0.01 0.02 0.02) = 0.025% HB ILE 48 - HG3 PRO 86 27.24 +/- 1.62 0.001% * 6.5030% (0.10 0.02 0.02) = 0.000% HB3 GLU- 50 - HG3 PRO 86 30.21 +/- 3.32 0.000% * 7.6314% (0.12 0.02 0.02) = 0.000% HB ILE 48 - HG2 PRO 86 27.01 +/- 1.46 0.001% * 3.2496% (0.05 0.02 0.02) = 0.000% HB3 GLU- 50 - HG2 PRO 86 29.99 +/- 3.30 0.000% * 3.8134% (0.06 0.02 0.02) = 0.000% T HB2 ARG+ 84 - HG3 ARG+ 53 30.36 +/- 4.78 0.001% * 1.3250% (0.02 0.02 0.02) = 0.000% HB VAL 94 - HG3 ARG+ 53 31.91 +/- 2.75 0.000% * 1.9119% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2571 (1.67, 1.46, 27.63 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HB3 MET 97 - HG LEU 74 10.72 +/- 1.58 48.299% * 3.9671% (0.05 0.02 0.02) = 33.187% T HG3 ARG+ 84 - HG LEU 90 15.02 +/- 2.59 9.303% * 16.2820% (0.22 0.02 0.02) = 26.237% T HG3 ARG+ 84 - HG LEU 74 12.57 +/- 1.29 22.648% * 5.9182% (0.08 0.02 0.02) = 23.216% T HB3 ARG+ 22 - HG LEU 74 13.67 +/- 2.18 15.854% * 3.3506% (0.05 0.02 0.02) = 9.201% T HB3 MET 126 - HG LEU 90 24.84 +/- 4.32 0.882% * 22.4224% (0.30 0.02 0.02) = 3.425% HB3 MET 97 - HG LEU 90 20.73 +/- 2.69 1.109% * 10.9141% (0.15 0.02 0.02) = 2.096% T HB3 MET 126 - HG LEU 74 23.93 +/- 5.60 1.353% * 8.1501% (0.11 0.02 0.02) = 1.910% T HB3 ARG+ 22 - HG LEU 90 26.32 +/- 3.54 0.296% * 9.2181% (0.13 0.02 0.02) = 0.472% HD3 LYS+ 55 - HG LEU 74 26.92 +/- 2.13 0.242% * 5.2723% (0.07 0.02 0.02) = 0.221% HD3 LYS+ 55 - HG LEU 90 42.94 +/- 3.46 0.014% * 14.5051% (0.20 0.02 0.02) = 0.034% Peak unassigned. Peak 2572 (1.63, 1.28, 27.62 ppm): 11 chemical-shift based assignments, quality = 0.185, support = 3.46, residual support = 14.0: T HB ILE 100 - HG LEU 74 4.19 +/- 1.24 62.702% * 45.9245% (0.31 5.74 23.14) = 60.347% kept HG12 ILE 101 - HG LEU 74 5.38 +/- 1.58 35.514% * 53.2717% (0.31 6.65 27.84) = 39.649% HB2 LEU 67 - HG LEU 74 9.28 +/- 0.90 0.623% * 0.1601% (0.31 0.02 0.02) = 0.002% HG3 LYS+ 78 - HG LEU 74 10.64 +/- 2.14 0.422% * 0.1389% (0.27 0.02 0.02) = 0.001% T HB3 MET 97 - HG LEU 74 10.72 +/- 1.58 0.363% * 0.0399% (0.08 0.02 0.02) = 0.000% HB3 LEU 17 - HG LEU 74 13.78 +/- 2.07 0.129% * 0.0546% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG LEU 74 16.33 +/- 2.95 0.064% * 0.0779% (0.15 0.02 0.02) = 0.000% HG LEU 23 - HG LEU 74 15.67 +/- 2.13 0.029% * 0.1587% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG LEU 74 16.64 +/- 3.03 0.051% * 0.0842% (0.16 0.02 0.02) = 0.000% T HB3 ARG+ 22 - HG LEU 74 13.67 +/- 2.18 0.077% * 0.0494% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG LEU 74 15.99 +/- 1.31 0.026% * 0.0399% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.06 A, kept. Peak 2573 (1.61, 0.91, 27.80 ppm): 10 chemical-shift based assignments, quality = 0.229, support = 4.09, residual support = 51.7: O HB2 LEU 67 - QD1 LEU 67 2.20 +/- 0.23 98.432% * 95.9303% (0.23 4.09 51.68) = 99.992% kept HB ILE 100 - QD1 LEU 67 8.25 +/- 1.74 1.466% * 0.4695% (0.23 0.02 0.02) = 0.007% HG LEU 23 - QD1 LEU 67 10.24 +/- 1.77 0.049% * 0.4220% (0.21 0.02 0.02) = 0.000% HG12 ILE 101 - QD1 LEU 67 10.51 +/- 2.35 0.027% * 0.4695% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 67 12.92 +/- 2.97 0.016% * 0.6022% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 32 - QD1 LEU 67 13.04 +/- 0.85 0.004% * 0.3974% (0.19 0.02 0.02) = 0.000% HB3 LEU 17 - QD1 LEU 67 15.27 +/- 1.80 0.001% * 0.4695% (0.23 0.02 0.02) = 0.000% HB3 LYS+ 32 - QD1 LEU 67 12.71 +/- 0.63 0.004% * 0.1216% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 LEU 67 19.57 +/- 3.22 0.001% * 0.5671% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 67 19.37 +/- 3.20 0.001% * 0.5510% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2574 (1.50, 2.03, 27.52 ppm): Eliminated by volume filter. No tentative assignment possible. 21 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 VAL 80 - HG3 PRO 86 10.59 +/- 1.69 31.048% * 1.3909% (0.02 0.02 0.02) = 23.342% QB ALA 70 - HG3 PRO 86 15.76 +/- 3.92 8.557% * 3.7060% (0.05 0.02 0.02) = 17.141% QG2 VAL 80 - HG2 PRO 86 10.33 +/- 1.85 37.549% * 0.6950% (0.01 0.02 0.02) = 14.106% QB ALA 70 - HG2 PRO 86 15.45 +/- 3.58 8.895% * 1.8519% (0.03 0.02 0.02) = 8.904% HD3 LYS+ 108 - HG3 PRO 86 21.19 +/- 2.90 1.810% * 9.0146% (0.12 0.02 0.02) = 8.818% HD3 LYS+ 108 - HG2 PRO 86 20.62 +/- 2.84 2.484% * 4.5046% (0.06 0.02 0.02) = 6.048% HG LEU 43 - HG3 ARG+ 53 20.51 +/- 2.45 1.269% * 6.2283% (0.09 0.02 0.02) = 4.272% HB2 LYS+ 72 - HG3 PRO 86 21.36 +/- 2.63 0.674% * 8.8361% (0.12 0.02 0.02) = 3.217% HG3 LYS+ 72 - HG3 PRO 86 22.49 +/- 2.35 0.455% * 8.3215% (0.12 0.02 0.02) = 2.048% HB2 LYS+ 72 - HG2 PRO 86 20.98 +/- 2.29 0.716% * 4.4154% (0.06 0.02 0.02) = 1.709% T HG LEU 74 - HG3 PRO 86 17.93 +/- 1.28 1.628% * 1.8442% (0.03 0.02 0.02) = 1.622% HG LEU 43 - HG3 PRO 86 22.55 +/- 2.78 0.504% * 5.8316% (0.08 0.02 0.02) = 1.587% HG3 LYS+ 72 - HG3 ARG+ 53 25.08 +/- 2.42 0.291% * 8.8876% (0.12 0.02 0.02) = 1.400% HB2 LYS+ 72 - HG3 ARG+ 53 25.25 +/- 2.12 0.241% * 9.4372% (0.13 0.02 0.02) = 1.231% QB ALA 70 - HG3 ARG+ 53 22.22 +/- 2.11 0.551% * 3.9581% (0.05 0.02 0.02) = 1.179% HG3 LYS+ 72 - HG2 PRO 86 22.14 +/- 1.99 0.474% * 4.1583% (0.06 0.02 0.02) = 1.064% T HG LEU 74 - HG2 PRO 86 17.46 +/- 1.16 1.862% * 0.9215% (0.01 0.02 0.02) = 0.928% HG LEU 43 - HG2 PRO 86 22.23 +/- 2.27 0.496% * 2.9140% (0.04 0.02 0.02) = 0.781% QG2 VAL 80 - HG3 ARG+ 53 26.43 +/- 3.99 0.305% * 1.4855% (0.02 0.02 0.02) = 0.245% HD3 LYS+ 108 - HG3 ARG+ 53 40.11 +/- 6.59 0.037% * 9.6279% (0.13 0.02 0.02) = 0.191% HG LEU 74 - HG3 ARG+ 53 26.73 +/- 2.35 0.155% * 1.9696% (0.03 0.02 0.02) = 0.166% Peak unassigned. Peak 2575 (1.46, 1.68, 27.63 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QB ALA 70 - HG3 ARG+ 84 11.94 +/- 4.28 47.972% * 17.5345% (0.24 0.02 0.02) = 48.872% T HG LEU 74 - HG3 ARG+ 84 12.57 +/- 1.29 33.998% * 13.2681% (0.18 0.02 0.02) = 26.208% HB3 LEU 67 - HG3 ARG+ 84 16.50 +/- 1.42 5.916% * 43.1278% (0.59 0.02 0.02) = 14.824% T HG LEU 90 - HG3 ARG+ 84 15.02 +/- 2.59 11.787% * 14.4199% (0.20 0.02 0.02) = 9.875% HB3 LYS+ 60 - HG3 ARG+ 84 28.40 +/- 2.95 0.327% * 11.6497% (0.16 0.02 0.02) = 0.221% Peak unassigned. Peak 2576 (1.44, 0.81, 27.73 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.02) kept Peak 2578 (1.17, 1.45, 27.52 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.21) kept Peak 2579 (0.92, 2.03, 27.57 ppm): 28 chemical-shift based assignments, quality = 0.0864, support = 1.23, residual support = 1.67: QD1 LEU 17 - HG2 PRO 86 4.23 +/- 1.72 39.816% * 75.1665% (0.09 1.26 1.71) = 97.461% kept QD1 LEU 17 - HG3 PRO 86 4.49 +/- 1.83 31.637% * 1.5011% (0.11 0.02 1.71) = 1.546% QG2 VAL 87 - HG3 PRO 86 5.83 +/- 1.00 13.981% * 1.1497% (0.09 0.02 7.46) = 0.523% QG2 VAL 87 - HG2 PRO 86 6.16 +/- 0.91 10.167% * 0.9123% (0.07 0.02 7.46) = 0.302% QG1 VAL 105 - HG3 PRO 86 10.24 +/- 2.03 2.028% * 1.4136% (0.11 0.02 0.02) = 0.093% QG1 VAL 105 - HG2 PRO 86 9.74 +/- 1.99 1.190% * 1.1218% (0.08 0.02 0.02) = 0.043% QG2 VAL 105 - HG3 PRO 86 11.57 +/- 2.19 0.576% * 0.8201% (0.06 0.02 0.02) = 0.015% QG2 VAL 105 - HG2 PRO 86 11.02 +/- 2.13 0.444% * 0.6508% (0.05 0.02 0.02) = 0.009% QG2 VAL 73 - HG3 PRO 86 18.36 +/- 2.30 0.020% * 2.1804% (0.16 0.02 0.02) = 0.001% QG2 VAL 73 - HG2 PRO 86 18.01 +/- 2.04 0.017% * 1.7302% (0.13 0.02 0.02) = 0.001% HG LEU 74 - HG3 PRO 86 17.93 +/- 1.28 0.011% * 1.3537% (0.10 0.02 0.02) = 0.001% HG13 ILE 68 - HG3 PRO 86 17.68 +/- 1.93 0.012% * 1.2372% (0.09 0.02 0.02) = 0.000% HG LEU 74 - HG2 PRO 86 17.46 +/- 1.16 0.014% * 1.0742% (0.08 0.02 0.02) = 0.000% HG13 ILE 68 - HG2 PRO 86 17.30 +/- 1.45 0.013% * 0.9818% (0.07 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 PRO 86 19.37 +/- 1.19 0.006% * 1.0637% (0.08 0.02 0.02) = 0.000% QG1 VAL 47 - HG3 PRO 86 18.94 +/- 1.59 0.007% * 0.8984% (0.07 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 PRO 86 19.07 +/- 1.10 0.007% * 0.8441% (0.06 0.02 0.02) = 0.000% QG1 VAL 47 - HG2 PRO 86 18.75 +/- 1.22 0.008% * 0.7129% (0.05 0.02 0.02) = 0.000% HG12 ILE 68 - HG3 PRO 86 18.74 +/- 1.76 0.008% * 0.5449% (0.04 0.02 0.02) = 0.000% HG12 ILE 68 - HG2 PRO 86 18.36 +/- 1.34 0.009% * 0.4324% (0.03 0.02 0.02) = 0.000% QG2 ILE 29 - HG3 PRO 86 18.46 +/- 1.72 0.007% * 0.5449% (0.04 0.02 0.02) = 0.000% QG2 ILE 29 - HG2 PRO 86 18.22 +/- 1.63 0.008% * 0.4324% (0.03 0.02 0.02) = 0.000% QG2 VAL 62 - HG3 PRO 86 21.42 +/- 1.43 0.003% * 0.6745% (0.05 0.02 0.02) = 0.000% QG2 VAL 62 - HG2 PRO 86 21.16 +/- 1.49 0.004% * 0.5352% (0.04 0.02 0.02) = 0.000% HG12 ILE 29 - HG3 PRO 86 22.28 +/- 2.19 0.002% * 0.7454% (0.06 0.02 0.02) = 0.000% HG12 ILE 29 - HG2 PRO 86 22.03 +/- 1.79 0.002% * 0.5915% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG3 PRO 86 31.00 +/- 3.24 0.000% * 0.3827% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 63 - HG2 PRO 86 30.70 +/- 3.23 0.000% * 0.3037% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.28 A, kept. Not enough quality. Peak unassigned. Peak 2581 (0.82, 1.45, 27.71 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.02) kept Peak 2582 (0.84, 1.16, 27.48 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.32) kept Peak 2583 (0.73, 1.27, 27.62 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.05) kept Peak 2584 (0.72, 0.71, 27.66 ppm): 2 diagonal assignments: HG2 PRO 59 - HG2 PRO 59 (0.12) kept HG LEU 74 - HG LEU 74 (0.01) Peak 2585 (0.56, 1.28, 27.59 ppm): 3 chemical-shift based assignments, quality = 0.364, support = 4.87, residual support = 27.8: T QD1 ILE 101 - HG LEU 74 4.16 +/- 1.19 86.347% * 99.8224% (0.36 4.87 27.84) = 99.982% kept HG13 ILE 101 - HG LEU 74 6.13 +/- 1.20 13.493% * 0.1142% (0.10 0.02 27.84) = 0.018% T QD1 LEU 23 - HG LEU 74 13.70 +/- 1.47 0.161% * 0.0634% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2586 (0.46, 0.72, 27.61 ppm): 6 chemical-shift based assignments, quality = 0.0492, support = 5.58, residual support = 92.6: O T QD2 LEU 74 - HG LEU 74 2.11 +/- 0.01 99.947% * 93.8793% (0.05 5.58 92.65) = 100.000% kept QG2 ILE 68 - HG LEU 74 7.99 +/- 0.86 0.043% * 0.3542% (0.05 0.02 0.02) = 0.000% QD2 LEU 43 - HG LEU 74 10.96 +/- 1.50 0.008% * 0.3871% (0.06 0.02 0.02) = 0.000% QD2 LEU 43 - HG2 PRO 59 15.03 +/- 1.41 0.001% * 1.9320% (0.28 0.02 0.02) = 0.000% QG2 ILE 68 - HG2 PRO 59 16.17 +/- 1.60 0.001% * 1.7677% (0.26 0.02 0.02) = 0.000% QD2 LEU 74 - HG2 PRO 59 17.11 +/- 2.30 0.001% * 1.6796% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2587 (-0.03, 0.71, 27.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2588 (8.45, 1.78, 27.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2589 (4.30, 1.63, 27.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2590 (4.13, 1.78, 27.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2591 (3.28, 1.78, 27.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2593 (1.98, 4.35, 68.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2602 (1.78, 1.78, 27.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2604 (1.45, 1.44, 27.27 ppm): 2 diagonal assignments: HG LEU 90 - HG LEU 90 (0.63) kept HG LEU 74 - HG LEU 74 (0.09) Peak 2605 (1.45, 1.16, 27.45 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.27) kept Peak 2611 (1.16, 1.15, 27.44 ppm): 2 diagonal assignments: HG LEU 74 - HG LEU 74 (0.89) kept HG3 PRO 59 - HG3 PRO 59 (0.80) Peak 2614 (0.90, 0.92, 27.41 ppm): 1 diagonal assignment: HG LEU 74 - HG LEU 74 (0.32) kept Peak 2617 (4.32, 1.57, 27.07 ppm): 7 chemical-shift based assignments, quality = 0.194, support = 0.0138, residual support = 2.74: HA VAL 94 - HG LEU 17 5.28 +/- 1.81 85.572% * 8.6078% (0.28 0.02 3.95) = 69.185% kept HA PRO 112 - HG LEU 17 9.37 +/- 1.42 7.767% * 27.6420% (0.90 0.02 0.02) = 20.166% HA PRO 104 - HG LEU 17 10.15 +/- 1.20 5.001% * 19.1571% (0.62 0.02 0.02) = 8.998% HA ILE 29 - HG LEU 17 16.38 +/- 1.49 0.359% * 26.3817% (0.86 0.02 0.02) = 0.890% T HA LEU 90 - HG LEU 17 12.32 +/- 1.82 0.916% * 6.9541% (0.23 0.02 0.02) = 0.598% HA THR 106 - HG LEU 17 14.99 +/- 1.45 0.355% * 4.3031% (0.14 0.02 0.02) = 0.143% HB THR 61 - HG LEU 17 24.43 +/- 2.33 0.031% * 6.9541% (0.23 0.02 0.02) = 0.020% Distance limit 5.50 A violated in 9 structures by 0.66 A, eliminated. Peak unassigned. Peak 2618 (4.32, 0.99, 26.96 ppm): 6 chemical-shift based assignments, quality = 0.051, support = 0.0127, residual support = 0.0127: HA PRO 104 - HG LEU 74 11.16 +/- 1.98 62.232% * 18.9732% (0.08 0.02 0.02) = 63.439% kept HA PRO 112 - HG LEU 74 15.41 +/- 2.65 11.491% * 29.2640% (0.12 0.02 0.02) = 18.068% T HA ILE 29 - HG LEU 74 17.00 +/- 1.39 6.030% * 27.0742% (0.11 0.02 0.02) = 8.771% T HA VAL 94 - HG LEU 74 15.62 +/- 1.50 9.300% * 10.0044% (0.04 0.02 0.02) = 4.999% T HB THR 61 - HG LEU 74 16.59 +/- 2.51 10.101% * 8.1546% (0.03 0.02 0.02) = 4.426% T HA LEU 90 - HG LEU 74 23.45 +/- 2.09 0.846% * 6.5297% (0.03 0.02 0.02) = 0.297% Distance limit 5.50 A violated in 20 structures by 5.66 A, eliminated. Peak unassigned. Peak 2622 (1.61, 1.61, 27.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2625 (1.55, 0.99, 26.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2629 (0.98, 0.99, 26.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2630 (0.97, 1.56, 27.04 ppm): 7 chemical-shift based assignments, quality = 0.442, support = 0.0143, residual support = 0.0143: QG2 VAL 99 - HG LEU 17 9.70 +/- 2.30 61.104% * 22.0091% (0.62 0.02 0.02) = 71.507% kept HG LEU 74 - HG LEU 17 13.34 +/- 1.72 9.393% * 22.7049% (0.64 0.02 0.02) = 11.339% HG12 ILE 68 - HG LEU 17 12.98 +/- 1.95 15.752% * 11.3754% (0.32 0.02 0.02) = 9.528% T QG2 ILE 29 - HG LEU 17 13.95 +/- 1.24 8.018% * 11.3754% (0.32 0.02 0.02) = 4.850% QG2 VAL 62 - HG LEU 17 16.81 +/- 1.40 2.648% * 9.3549% (0.26 0.02 0.02) = 1.317% T HG12 ILE 29 - HG LEU 17 17.22 +/- 1.76 2.854% * 8.4271% (0.24 0.02 0.02) = 1.279% HG3 LYS+ 63 - HG LEU 17 25.90 +/- 2.57 0.231% * 14.7531% (0.41 0.02 0.02) = 0.181% Distance limit 5.50 A violated in 18 structures by 4.26 A, eliminated. Peak unassigned. Peak 2633 (0.84, 1.56, 27.04 ppm): 12 chemical-shift based assignments, quality = 0.353, support = 3.29, residual support = 27.0: O T QD2 LEU 17 - HG LEU 17 2.10 +/- 0.01 94.445% * 90.9633% (0.35 3.29 27.03) = 99.943% kept QG1 VAL 94 - HG LEU 17 5.25 +/- 1.81 5.461% * 0.8933% (0.57 0.02 3.95) = 0.057% HG2 LYS+ 113 - HG LEU 17 9.15 +/- 1.14 0.021% * 1.0116% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 113 - HG LEU 17 9.29 +/- 0.89 0.016% * 0.7169% (0.46 0.02 0.02) = 0.000% HB ILE 101 - HG LEU 17 12.34 +/- 3.19 0.011% * 0.8933% (0.57 0.02 0.02) = 0.000% QG2 ILE 100 - HG LEU 17 11.54 +/- 2.57 0.017% * 0.3279% (0.21 0.02 0.02) = 0.000% QD1 LEU 90 - HG LEU 17 11.84 +/- 2.50 0.013% * 0.3672% (0.23 0.02 0.02) = 0.000% T QD2 LEU 90 - HG LEU 17 10.78 +/- 1.88 0.009% * 0.4095% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 117 - HG LEU 17 14.54 +/- 2.51 0.002% * 1.1255% (0.72 0.02 0.02) = 0.000% T HG2 LYS+ 117 - HG LEU 17 14.69 +/- 2.39 0.001% * 1.3208% (0.84 0.02 0.02) = 0.000% HG LEU 74 - HG LEU 17 13.34 +/- 1.72 0.002% * 0.5776% (0.37 0.02 0.02) = 0.000% T QD1 ILE 29 - HG LEU 17 15.18 +/- 1.36 0.001% * 1.3932% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2634 (0.84, 0.99, 26.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2635 (4.56, 1.37, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2636 (2.90, 1.65, 26.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2637 (2.90, 1.38, 26.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2638 (2.17, 1.64, 26.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2639 (2.18, 1.38, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2640 (1.63, 1.38, 26.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2641 (1.40, 1.65, 26.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2642 (0.84, 0.81, 26.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2643 (4.11, 4.11, 67.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2644 (3.46, 3.45, 67.59 ppm): 1 diagonal assignment: HA VAL 80 - HA VAL 80 (0.64) kept Peak 2645 (2.28, 3.45, 67.62 ppm): 4 chemical-shift based assignments, quality = 0.155, support = 3.0, residual support = 15.1: O HB VAL 80 - HA VAL 80 2.71 +/- 0.28 99.988% * 96.6650% (0.16 3.00 15.09) = 100.000% kept HB2 PRO 86 - HA VAL 80 13.06 +/- 0.97 0.010% * 1.4093% (0.34 0.02 0.02) = 0.000% HG3 GLU- 64 - HA VAL 80 19.33 +/- 2.58 0.002% * 0.5730% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - HA VAL 80 23.55 +/- 2.49 0.000% * 1.3528% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2647 (1.44, 0.86, 26.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2648 (1.32, 4.11, 67.63 ppm): 5 chemical-shift based assignments, quality = 0.0854, support = 2.21, residual support = 14.6: O QG2 THR 46 - HA THR 46 3.15 +/- 0.07 99.945% * 96.1227% (0.09 2.21 14.61) = 100.000% kept HB2 LYS+ 55 - HA THR 46 13.38 +/- 3.04 0.052% * 0.4961% (0.05 0.02 0.02) = 0.000% HG LEU 74 - HA THR 46 18.93 +/- 0.96 0.002% * 1.1873% (0.12 0.02 0.02) = 0.000% QB ALA 103 - HA THR 46 22.86 +/- 1.57 0.001% * 1.7490% (0.17 0.02 0.02) = 0.000% HB2 LEU 17 - HA THR 46 22.18 +/- 1.59 0.001% * 0.4449% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2649 (0.91, 3.45, 67.57 ppm): 12 chemical-shift based assignments, quality = 0.177, support = 1.93, residual support = 15.1: O QG1 VAL 80 - HA VAL 80 2.36 +/- 0.31 98.494% * 82.2007% (0.18 1.93 15.09) = 99.957% kept QG2 VAL 73 - HA VAL 80 10.26 +/- 3.33 1.321% * 2.4713% (0.51 0.02 0.02) = 0.040% QD1 LEU 17 - HA VAL 80 8.74 +/- 1.47 0.079% * 1.0342% (0.21 0.02 0.02) = 0.001% HG LEU 74 - HA VAL 80 10.40 +/- 1.49 0.033% * 1.6435% (0.34 0.02 0.02) = 0.001% QD1 LEU 67 - HA VAL 80 12.69 +/- 1.75 0.010% * 2.2065% (0.46 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 80 11.55 +/- 1.33 0.009% * 2.3016% (0.48 0.02 0.02) = 0.000% QG1 VAL 122 - HA VAL 80 12.72 +/- 2.74 0.032% * 0.5453% (0.11 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 80 13.52 +/- 1.93 0.006% * 1.8928% (0.39 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 80 12.05 +/- 2.03 0.011% * 0.9399% (0.20 0.02 0.02) = 0.000% HG13 ILE 68 - HA VAL 80 14.45 +/- 1.82 0.003% * 2.3903% (0.50 0.02 0.02) = 0.000% QG1 VAL 47 - HA VAL 80 16.64 +/- 1.95 0.001% * 2.0009% (0.42 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 80 19.88 +/- 3.13 0.001% * 0.3729% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2651 (8.88, 0.91, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2652 (7.33, 3.08, 67.44 ppm): 6 chemical-shift based assignments, quality = 0.44, support = 4.1, residual support = 40.1: O HN VAL 47 - HA VAL 47 2.84 +/- 0.03 99.560% * 97.5167% (0.44 4.10 40.05) = 99.998% kept QE PHE 34 - HA VAL 47 8.82 +/- 1.14 0.149% * 0.5063% (0.47 0.02 0.02) = 0.001% HZ2 TRP 51 - HA VAL 47 8.89 +/- 1.07 0.135% * 0.5063% (0.47 0.02 2.60) = 0.001% HZ PHE 34 - HA VAL 47 9.58 +/- 1.68 0.110% * 0.5063% (0.47 0.02 0.02) = 0.001% QD PHE 34 - HA VAL 47 10.47 +/- 0.83 0.045% * 0.5063% (0.47 0.02 0.02) = 0.000% HN ARG+ 84 - HA VAL 47 20.89 +/- 2.48 0.001% * 0.4581% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2653 (7.05, 0.91, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2654 (6.89, 0.91, 26.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2655 (5.57, 0.90, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2656 (4.71, 0.91, 26.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2657 (3.09, 3.08, 67.42 ppm): 1 diagonal assignment: HA VAL 47 - HA VAL 47 (0.52) kept Peak 2661 (1.42, 0.91, 25.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2662 (1.20, 0.91, 26.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2664 (0.89, 3.08, 67.43 ppm): 14 chemical-shift based assignments, quality = 0.294, support = 2.29, residual support = 23.8: O QG2 VAL 47 - HA VAL 47 2.57 +/- 0.45 48.075% * 59.7483% (0.49 3.85 40.05) = 59.547% kept O QG1 VAL 47 - HA VAL 47 2.50 +/- 0.26 51.897% * 37.6000% (0.37 3.26 40.05) = 40.452% HG13 ILE 68 - HA VAL 47 10.06 +/- 1.19 0.015% * 0.1768% (0.28 0.02 0.02) = 0.000% QG1 VAL 40 - HA VAL 47 11.49 +/- 0.56 0.005% * 0.2915% (0.46 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 47 11.51 +/- 1.08 0.005% * 0.2039% (0.32 0.02 0.02) = 0.000% QG2 ILE 100 - HA VAL 47 15.50 +/- 2.26 0.001% * 0.1037% (0.16 0.02 0.02) = 0.000% QG1 VAL 80 - HA VAL 47 19.62 +/- 2.32 0.000% * 0.3331% (0.53 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 47 18.35 +/- 1.47 0.000% * 0.1764% (0.28 0.02 0.02) = 0.000% QG2 VAL 105 - HA VAL 47 21.70 +/- 2.59 0.000% * 0.2441% (0.39 0.02 0.02) = 0.000% QG1 VAL 122 - HA VAL 47 23.54 +/- 2.17 0.000% * 0.3331% (0.53 0.02 0.02) = 0.000% QG2 VAL 87 - HA VAL 47 22.47 +/- 2.39 0.000% * 0.1903% (0.30 0.02 0.02) = 0.000% QG2 VAL 122 - HA VAL 47 23.41 +/- 2.77 0.000% * 0.2039% (0.32 0.02 0.02) = 0.000% QG2 VAL 125 - HA VAL 47 28.69 +/- 3.86 0.000% * 0.3014% (0.48 0.02 0.02) = 0.000% QD1 LEU 90 - HA VAL 47 26.60 +/- 2.30 0.000% * 0.0934% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2665 (0.11, 3.08, 67.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2666 (0.11, 0.91, 26.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2667 (8.82, 0.45, 25.58 ppm): 3 chemical-shift based assignments, quality = 0.709, support = 0.0156, residual support = 0.0156: HN LYS+ 32 - QD2 LEU 74 11.80 +/- 0.87 77.490% * 34.1519% (0.91 0.02 0.02) = 78.088% kept HN LYS+ 60 - QD2 LEU 74 16.35 +/- 1.71 13.562% * 33.2533% (0.88 0.02 0.02) = 13.307% HN ASN 57 - QD2 LEU 74 17.34 +/- 1.70 8.948% * 32.5948% (0.87 0.02 0.02) = 8.606% Distance limit 5.50 A violated in 20 structures by 6.30 A, eliminated. Peak unassigned. Peak 2668 (8.47, 0.45, 25.58 ppm): 5 chemical-shift based assignments, quality = 0.546, support = 4.82, residual support = 92.6: HN LEU 74 - QD2 LEU 74 2.86 +/- 0.86 99.742% * 97.7165% (0.55 4.82 92.65) = 99.999% kept HN GLU- 18 - QD2 LEU 74 10.85 +/- 1.60 0.160% * 0.3517% (0.47 0.02 0.02) = 0.001% HN LYS+ 113 - QD2 LEU 74 12.77 +/- 1.85 0.058% * 0.6324% (0.85 0.02 0.02) = 0.000% HN GLU- 107 - QD2 LEU 74 14.08 +/- 2.08 0.033% * 0.6670% (0.90 0.02 0.02) = 0.000% HN GLY 92 - QD2 LEU 74 17.48 +/- 1.83 0.007% * 0.6324% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2669 (7.99, 1.62, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2670 (7.98, 0.48, 25.65 ppm): 4 chemical-shift based assignments, quality = 0.221, support = 0.0182, residual support = 0.0182: HN LEU 43 - QD2 LEU 74 10.25 +/- 0.75 69.210% * 52.1253% (0.24 0.02 0.02) = 90.820% kept HN LYS+ 111 - QD2 LEU 74 13.18 +/- 2.22 22.623% * 9.1491% (0.04 0.02 0.02) = 5.211% HN MET 126 - QD2 LEU 74 19.73 +/- 4.40 4.061% * 29.5766% (0.14 0.02 0.02) = 3.023% HN SER 27 - QD2 LEU 74 16.52 +/- 1.10 4.106% * 9.1491% (0.04 0.02 0.02) = 0.946% Distance limit 5.50 A violated in 20 structures by 4.75 A, eliminated. Peak unassigned. Peak 2671 (4.99, 0.45, 25.51 ppm): 2 chemical-shift based assignments, quality = 0.901, support = 0.02, residual support = 0.02: HA ILE 68 - QD2 LEU 74 5.12 +/- 0.73 99.652% * 63.6967% (0.90 0.02 0.02) = 99.801% kept HA PHE 34 - QD2 LEU 74 13.74 +/- 0.93 0.348% * 36.3033% (0.51 0.02 0.02) = 0.199% Distance limit 5.50 A violated in 10 structures by 0.11 A, eliminated. Peak unassigned. Peak 2672 (3.72, 0.47, 25.58 ppm): 3 chemical-shift based assignments, quality = 0.109, support = 0.0115, residual support = 0.0115: HD3 PRO 104 - QD2 LEU 74 8.66 +/- 1.49 74.166% * 16.3906% (0.19 0.02 0.02) = 57.282% kept HA LEU 43 - QD2 LEU 74 11.06 +/- 0.77 21.952% * 32.2096% (0.37 0.02 0.02) = 33.318% HA ILE 48 - QD2 LEU 74 14.84 +/- 0.87 3.881% * 51.3997% (0.59 0.02 0.02) = 9.401% Distance limit 5.50 A violated in 19 structures by 3.18 A, eliminated. Peak unassigned. Peak 2673 (3.45, 0.48, 25.58 ppm): 8 chemical-shift based assignments, quality = 0.128, support = 0.5, residual support = 4.05: HB2 SER 69 - QD2 LEU 74 4.55 +/- 0.46 84.061% * 71.0696% (0.13 0.51 4.11) = 98.623% kept HA1 GLY 71 - QD2 LEU 74 7.35 +/- 1.34 9.182% * 4.8368% (0.22 0.02 0.02) = 0.733% HA VAL 80 - QD2 LEU 74 8.53 +/- 1.40 3.448% * 7.4106% (0.34 0.02 0.02) = 0.422% HD3 PRO 31 - QD2 LEU 74 9.47 +/- 0.90 1.430% * 4.5349% (0.21 0.02 0.02) = 0.107% HA VAL 62 - QD2 LEU 74 11.43 +/- 1.97 0.656% * 5.7140% (0.26 0.02 0.02) = 0.062% HB THR 79 - QD2 LEU 74 10.66 +/- 1.31 0.860% * 3.0738% (0.14 0.02 0.02) = 0.044% HA THR 39 - QD2 LEU 74 12.01 +/- 0.88 0.277% * 1.6646% (0.08 0.02 0.02) = 0.008% HA ILE 48 - QD2 LEU 74 14.84 +/- 0.87 0.087% * 1.6957% (0.08 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2674 (2.11, 0.48, 25.60 ppm): 13 chemical-shift based assignments, quality = 0.253, support = 2.83, residual support = 23.7: HB3 GLU- 75 - QD2 LEU 74 4.65 +/- 0.71 86.094% * 96.2009% (0.25 2.83 23.70) = 99.938% kept HB VAL 65 - QD2 LEU 74 8.62 +/- 1.39 5.079% * 0.4623% (0.17 0.02 0.02) = 0.028% HB3 LEU 43 - QD2 LEU 74 9.22 +/- 0.80 2.214% * 0.7005% (0.26 0.02 0.02) = 0.019% HB2 LEU 43 - QD2 LEU 74 8.77 +/- 0.71 3.023% * 0.2206% (0.08 0.02 0.02) = 0.008% HG3 GLN 102 - QD2 LEU 74 8.88 +/- 1.04 2.310% * 0.1251% (0.05 0.02 0.02) = 0.003% HB VAL 47 - QD2 LEU 74 12.47 +/- 1.17 0.358% * 0.2206% (0.08 0.02 0.02) = 0.001% HG3 GLU- 56 - QD2 LEU 74 16.45 +/- 1.44 0.067% * 0.7083% (0.26 0.02 0.02) = 0.001% HB2 LYS+ 110 - QD2 LEU 74 14.01 +/- 2.52 0.253% * 0.1782% (0.07 0.02 0.02) = 0.001% HD3 LYS+ 110 - QD2 LEU 74 14.55 +/- 2.74 0.281% * 0.1414% (0.05 0.02 0.02) = 0.000% HA1 GLY 58 - QD2 LEU 74 14.13 +/- 1.39 0.175% * 0.1444% (0.05 0.02 0.02) = 0.000% HB VAL 87 - QD2 LEU 74 17.65 +/- 1.46 0.040% * 0.4334% (0.16 0.02 0.02) = 0.000% HB2 ASP- 28 - QD2 LEU 74 16.44 +/- 1.17 0.060% * 0.2206% (0.08 0.02 0.02) = 0.000% HB VAL 125 - QD2 LEU 74 18.32 +/- 4.07 0.046% * 0.2438% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 2675 (1.63, 0.91, 25.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2676 (1.64, 0.48, 25.61 ppm): 9 chemical-shift based assignments, quality = 0.125, support = 1.11, residual support = 14.0: HB ILE 100 - QD2 LEU 74 4.27 +/- 1.08 57.164% * 47.1236% (0.21 1.84 23.14) = 60.445% kept HG12 ILE 101 - QD2 LEU 74 4.98 +/- 1.69 35.386% * 49.7138% (0.21 1.94 27.84) = 39.474% HB2 LEU 67 - QD2 LEU 74 6.74 +/- 0.93 4.458% * 0.5122% (0.21 0.02 0.02) = 0.051% HB3 MET 97 - QD2 LEU 74 8.37 +/- 1.27 1.023% * 0.6051% (0.24 0.02 0.02) = 0.014% HG3 LYS+ 78 - QD2 LEU 74 9.06 +/- 2.07 1.342% * 0.2701% (0.11 0.02 0.02) = 0.008% HB3 ARG+ 22 - QD2 LEU 74 10.93 +/- 1.62 0.209% * 0.6614% (0.27 0.02 0.02) = 0.003% HG3 ARG+ 84 - QD2 LEU 74 10.21 +/- 1.13 0.311% * 0.4166% (0.17 0.02 0.02) = 0.003% HG LEU 23 - QD2 LEU 74 12.39 +/- 1.55 0.096% * 0.5750% (0.23 0.02 0.02) = 0.001% HB3 MET 126 - QD2 LEU 74 20.63 +/- 4.83 0.011% * 0.1222% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.11 A, kept. Peak 2677 (1.46, 0.47, 25.55 ppm): 7 chemical-shift based assignments, quality = 0.148, support = 5.58, residual support = 92.6: O T HG LEU 74 - QD2 LEU 74 2.11 +/- 0.01 99.695% * 97.2184% (0.15 5.58 92.65) = 99.998% kept T HB3 LEU 67 - QD2 LEU 74 6.56 +/- 0.85 0.153% * 0.8521% (0.36 0.02 0.02) = 0.001% QB ALA 70 - QD2 LEU 74 6.62 +/- 0.92 0.150% * 0.2322% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD2 LEU 74 14.70 +/- 2.00 0.001% * 0.2612% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 60 - QD2 LEU 74 16.69 +/- 1.93 0.001% * 0.5261% (0.22 0.02 0.02) = 0.000% HG LEU 90 - QD2 LEU 74 20.73 +/- 2.35 0.000% * 0.6174% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD2 LEU 74 20.86 +/- 1.54 0.000% * 0.2926% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2679 (1.19, 0.47, 25.61 ppm): 6 chemical-shift based assignments, quality = 0.532, support = 5.57, residual support = 92.5: O T HG LEU 74 - QD2 LEU 74 2.11 +/- 0.01 68.304% * 98.8630% (0.53 5.58 92.65) = 99.888% kept O HB2 LEU 74 - QD2 LEU 74 2.49 +/- 0.39 31.527% * 0.2388% (0.36 0.02 92.65) = 0.111% HB3 LYS+ 66 - QD2 LEU 74 7.11 +/- 1.42 0.112% * 0.2535% (0.38 0.02 0.02) = 0.000% T HB ILE 68 - QD2 LEU 74 7.31 +/- 0.78 0.054% * 0.3683% (0.55 0.02 0.02) = 0.000% QG2 THR 106 - QD2 LEU 74 12.46 +/- 1.62 0.002% * 0.1942% (0.29 0.02 0.02) = 0.000% HG3 PRO 59 - QD2 LEU 74 16.61 +/- 2.33 0.000% * 0.0822% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2682 (0.91, 1.62, 25.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2683 (0.89, 0.48, 25.57 ppm): 14 chemical-shift based assignments, quality = 0.187, support = 5.58, residual support = 92.6: O HG LEU 74 - QD2 LEU 74 2.11 +/- 0.01 81.781% * 94.2844% (0.19 5.58 92.65) = 99.959% kept QG2 ILE 100 - QD2 LEU 74 3.76 +/- 1.21 17.259% * 0.1589% (0.09 0.02 23.14) = 0.036% QD1 LEU 67 - QD2 LEU 74 5.10 +/- 0.94 0.755% * 0.4376% (0.24 0.02 0.02) = 0.004% QG1 VAL 80 - QD2 LEU 74 8.33 +/- 1.61 0.047% * 0.6371% (0.35 0.02 0.02) = 0.000% QG1 VAL 40 - QD2 LEU 74 7.41 +/- 1.01 0.056% * 0.5101% (0.28 0.02 0.02) = 0.000% HG13 ILE 68 - QD2 LEU 74 7.38 +/- 0.92 0.056% * 0.3864% (0.21 0.02 0.02) = 0.000% QG1 VAL 122 - QD2 LEU 74 11.11 +/- 2.30 0.010% * 0.6148% (0.34 0.02 0.02) = 0.000% QG2 VAL 105 - QD2 LEU 74 10.62 +/- 1.80 0.010% * 0.5101% (0.28 0.02 0.02) = 0.000% QG2 VAL 47 - QD2 LEU 74 10.58 +/- 1.33 0.007% * 0.5526% (0.31 0.02 0.02) = 0.000% QG1 VAL 47 - QD2 LEU 74 10.48 +/- 1.23 0.007% * 0.4869% (0.27 0.02 0.02) = 0.000% QG2 VAL 122 - QD2 LEU 74 11.24 +/- 2.55 0.009% * 0.3352% (0.19 0.02 0.02) = 0.000% QG2 VAL 125 - QD2 LEU 74 15.28 +/- 3.45 0.002% * 0.5321% (0.29 0.02 0.02) = 0.000% QG2 VAL 87 - QD2 LEU 74 14.51 +/- 1.45 0.001% * 0.4121% (0.23 0.02 0.02) = 0.000% QD1 LEU 90 - QD2 LEU 74 17.68 +/- 2.29 0.000% * 0.1418% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2687 (0.48, 1.62, 25.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2688 (0.47, 0.46, 25.58 ppm): 1 diagonal assignment: QD2 LEU 74 - QD2 LEU 74 (0.38) kept Peak 2691 (-0.06, 0.47, 25.59 ppm): 1 chemical-shift based assignment, quality = 0.442, support = 3.61, residual support = 92.6: O T QD1 LEU 74 - QD2 LEU 74 2.01 +/- 0.06 100.000% *100.0000% (0.44 3.61 92.65) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2692 (-0.11, 1.62, 25.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2693 (8.60, 0.89, 25.32 ppm): 8 chemical-shift based assignments, quality = 0.0984, support = 0.0152, residual support = 0.0152: HN LYS+ 20 - QD1 LEU 17 8.35 +/- 0.81 68.679% * 14.1286% (0.13 0.02 0.02) = 75.945% kept HN VAL 80 - QD1 LEU 17 10.40 +/- 1.60 23.396% * 9.3245% (0.09 0.02 0.02) = 17.075% HN VAL 80 - QD1 LEU 90 16.80 +/- 2.31 1.781% * 13.7730% (0.13 0.02 0.02) = 1.919% HN LYS+ 20 - QD1 LEU 90 18.28 +/- 2.31 1.143% * 20.8690% (0.19 0.02 0.02) = 1.867% HN VAL 73 - QD1 LEU 17 15.39 +/- 2.54 3.205% * 7.0161% (0.06 0.02 0.02) = 1.760% HN THR 39 - QD1 LEU 17 17.91 +/- 2.96 1.484% * 9.9011% (0.09 0.02 0.02) = 1.150% HN VAL 73 - QD1 LEU 90 24.19 +/- 3.63 0.220% * 10.3632% (0.10 0.02 0.02) = 0.178% HN THR 39 - QD1 LEU 90 27.41 +/- 3.25 0.092% * 14.6246% (0.13 0.02 0.02) = 0.105% Distance limit 5.50 A violated in 20 structures by 2.85 A, eliminated. Peak unassigned. Peak 2694 (7.84, 1.40, 25.25 ppm): 6 chemical-shift based assignments, quality = 0.0277, support = 0.0132, residual support = 0.0132: HN LYS+ 63 - HG3 LYS+ 55 14.01 +/- 1.88 84.444% * 6.5447% (0.04 0.02 0.02) = 65.874% kept HN THR 38 - HG3 LYS+ 108 28.75 +/- 7.01 7.107% * 23.0742% (0.15 0.02 0.02) = 19.546% HD22 ASN 89 - HG3 LYS+ 108 26.09 +/- 4.49 4.489% * 16.6440% (0.11 0.02 0.02) = 8.905% HN LYS+ 63 - HG3 LYS+ 108 32.32 +/- 4.12 0.782% * 48.3621% (0.31 0.02 0.02) = 4.511% HN THR 38 - HG3 LYS+ 55 25.42 +/- 1.77 2.994% * 3.1226% (0.02 0.02 0.02) = 1.114% HD22 ASN 89 - HG3 LYS+ 55 43.31 +/- 4.43 0.183% * 2.2524% (0.01 0.02 0.02) = 0.049% Distance limit 5.50 A violated in 20 structures by 8.51 A, eliminated. Peak unassigned. Peak 2695 (4.04, 0.90, 25.23 ppm): 10 chemical-shift based assignments, quality = 0.151, support = 1.35, residual support = 8.16: HB3 SER 85 - QD1 LEU 17 3.98 +/- 1.23 93.115% * 90.0442% (0.15 1.36 8.17) = 99.840% kept HB3 SER 85 - QD1 LEU 90 10.73 +/- 2.64 6.721% * 1.9814% (0.23 0.02 0.02) = 0.159% T HA LYS+ 44 - QD1 LEU 17 15.21 +/- 1.29 0.052% * 1.3215% (0.15 0.02 0.02) = 0.001% T HB3 SER 77 - QD1 LEU 17 14.95 +/- 1.49 0.062% * 0.8197% (0.09 0.02 0.02) = 0.001% T HB THR 38 - QD1 LEU 17 16.34 +/- 3.70 0.028% * 0.7004% (0.08 0.02 0.02) = 0.000% HB3 SER 77 - QD1 LEU 90 21.72 +/- 2.98 0.007% * 1.2227% (0.14 0.02 0.02) = 0.000% T HA LYS+ 44 - QD1 LEU 90 25.44 +/- 2.32 0.003% * 1.9714% (0.22 0.02 0.02) = 0.000% HB2 SER 49 - QD1 LEU 17 20.49 +/- 1.65 0.009% * 0.3588% (0.04 0.02 0.02) = 0.000% HB THR 38 - QD1 LEU 90 25.37 +/- 3.94 0.002% * 1.0448% (0.12 0.02 0.02) = 0.000% HB2 SER 49 - QD1 LEU 90 30.29 +/- 2.54 0.001% * 0.5352% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.05 A, kept. Peak 2696 (3.50, 1.95, 25.37 ppm): 3 chemical-shift based assignments, quality = 0.596, support = 2.35, residual support = 3.65: HA1 GLY 30 - HG3 PRO 31 4.65 +/- 0.11 96.629% * 98.6553% (0.60 2.35 3.65) = 99.975% kept HB3 SER 69 - HG3 PRO 31 9.05 +/- 0.62 1.964% * 0.9674% (0.69 0.02 0.02) = 0.020% HA ILE 48 - HG3 PRO 31 9.49 +/- 0.52 1.407% * 0.3773% (0.27 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2697 (3.49, 1.77, 25.40 ppm): 5 chemical-shift based assignments, quality = 0.127, support = 3.68, residual support = 24.6: O T HD3 PRO 31 - HG2 PRO 31 2.84 +/- 0.12 95.573% * 94.3496% (0.13 3.68 24.61) = 99.891% kept HA1 GLY 30 - HG2 PRO 31 4.80 +/- 0.16 4.164% * 2.2959% (0.57 0.02 3.65) = 0.106% HA ILE 48 - HG2 PRO 31 8.06 +/- 0.67 0.215% * 0.8356% (0.21 0.02 0.02) = 0.002% HB3 SER 69 - HG2 PRO 31 10.47 +/- 0.90 0.042% * 2.0636% (0.51 0.02 0.02) = 0.001% HA1 GLY 71 - HG2 PRO 31 14.20 +/- 1.12 0.007% * 0.4554% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2698 (2.27, 0.90, 25.33 ppm): 8 chemical-shift based assignments, quality = 0.024, support = 1.36, residual support = 1.69: T HB2 PRO 86 - QD1 LEU 17 5.33 +/- 1.58 60.429% * 80.5491% (0.02 1.38 1.71) = 98.465% kept HB2 PRO 86 - QD1 LEU 90 6.68 +/- 1.83 30.827% * 1.3934% (0.03 0.02 0.02) = 0.869% HB VAL 80 - QD1 LEU 17 8.92 +/- 1.87 8.595% * 3.7615% (0.08 0.02 0.02) = 0.654% HB VAL 80 - QD1 LEU 90 15.63 +/- 2.29 0.108% * 4.5045% (0.09 0.02 0.02) = 0.010% HA1 GLY 58 - QD1 LEU 17 20.71 +/- 1.31 0.025% * 2.9766% (0.06 0.02 0.02) = 0.002% HG2 GLU- 56 - QD1 LEU 17 23.04 +/- 1.53 0.013% * 1.4792% (0.03 0.02 0.02) = 0.000% HA1 GLY 58 - QD1 LEU 90 30.75 +/- 2.77 0.002% * 3.5645% (0.07 0.02 0.02) = 0.000% HG2 GLU- 56 - QD1 LEU 90 32.96 +/- 3.31 0.001% * 1.7713% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.59 A, kept. Not enough quality. Peak unassigned. Peak 2699 (1.95, 1.94, 25.25 ppm): 1 diagonal assignment: HG3 PRO 31 - HG3 PRO 31 (0.33) kept Peak 2700 (1.95, 1.77, 25.39 ppm): 11 chemical-shift based assignments, quality = 0.503, support = 3.2, residual support = 24.6: O T HG3 PRO 31 - HG2 PRO 31 1.75 +/- 0.00 99.700% * 95.6580% (0.50 3.20 24.61) = 100.000% kept HB ILE 29 - HG2 PRO 31 5.14 +/- 0.86 0.299% * 0.1167% (0.10 0.02 0.02) = 0.000% T HB3 LYS+ 55 - HG2 PRO 31 17.02 +/- 1.49 0.000% * 0.5781% (0.49 0.02 0.02) = 0.000% HB VAL 73 - HG2 PRO 31 17.14 +/- 0.83 0.000% * 0.3773% (0.32 0.02 0.02) = 0.000% HB2 GLU- 75 - HG2 PRO 31 18.38 +/- 1.07 0.000% * 0.4578% (0.39 0.02 0.02) = 0.000% HG2 PRO 112 - HG2 PRO 31 18.04 +/- 2.24 0.000% * 0.2988% (0.25 0.02 0.02) = 0.000% HG3 PRO 104 - HG2 PRO 31 18.21 +/- 1.21 0.000% * 0.3244% (0.27 0.02 0.02) = 0.000% HB3 GLU- 109 - HG2 PRO 31 24.12 +/- 4.19 0.000% * 0.6305% (0.53 0.02 0.02) = 0.000% HG3 PRO 116 - HG2 PRO 31 21.92 +/- 1.70 0.000% * 0.6650% (0.56 0.02 0.02) = 0.000% HB VAL 122 - HG2 PRO 31 22.90 +/- 2.28 0.000% * 0.6432% (0.54 0.02 0.02) = 0.000% T HB2 PRO 116 - HG2 PRO 31 23.23 +/- 1.69 0.000% * 0.2501% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2701 (1.78, 1.77, 25.44 ppm): 1 diagonal assignment: HG2 PRO 31 - HG2 PRO 31 (0.53) kept Peak 2702 (1.72, 0.82, 25.52 ppm): 6 chemical-shift based assignments, quality = 0.514, support = 0.015, residual support = 0.015: HB ILE 48 - QD2 LEU 17 17.99 +/- 1.06 63.903% * 41.4886% (0.69 0.02 0.02) = 74.834% kept HB3 GLU- 50 - QD2 LEU 17 20.60 +/- 2.52 31.573% * 27.0788% (0.45 0.02 0.02) = 24.132% HB ILE 48 - HG2 LYS+ 117 34.80 +/- 2.06 1.281% * 11.0183% (0.18 0.02 0.02) = 0.398% HB ILE 48 - HG3 LYS+ 117 34.50 +/- 2.37 1.373% * 8.0009% (0.13 0.02 0.02) = 0.310% HB3 GLU- 50 - HG2 LYS+ 117 37.47 +/- 3.98 0.898% * 7.1914% (0.12 0.02 0.02) = 0.182% HB3 GLU- 50 - HG3 LYS+ 117 37.11 +/- 4.15 0.972% * 5.2220% (0.09 0.02 0.02) = 0.143% Distance limit 5.50 A violated in 20 structures by 12.49 A, eliminated. Peak unassigned. Peak 2705 (0.73, 3.44, 66.58 ppm): 8 chemical-shift based assignments, quality = 0.415, support = 0.716, residual support = 18.9: QG2 ILE 48 - HA VAL 62 5.09 +/- 0.99 34.131% * 83.4837% (0.43 0.75 19.83) = 95.403% kept HG3 LYS+ 66 - HA VAL 62 7.40 +/- 2.84 27.965% * 3.8202% (0.75 0.02 0.02) = 3.577% HG3 LYS+ 44 - HA VAL 62 5.03 +/- 0.61 30.504% * 0.7057% (0.14 0.02 1.04) = 0.721% HG2 PRO 59 - HA VAL 62 7.60 +/- 1.95 6.269% * 0.7057% (0.14 0.02 0.02) = 0.148% QD1 ILE 68 - HA VAL 62 9.95 +/- 1.45 0.648% * 4.5736% (0.89 0.02 0.02) = 0.099% QG2 VAL 40 - HA VAL 62 10.93 +/- 1.09 0.321% * 4.2220% (0.82 0.02 0.02) = 0.045% QG2 ILE 101 - HA VAL 62 14.46 +/- 2.96 0.087% * 1.7165% (0.34 0.02 0.02) = 0.005% HG LEU 74 - HA VAL 62 14.58 +/- 3.03 0.075% * 0.7725% (0.15 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 5 structures by 0.24 A, kept. Peak 2706 (0.69, 1.77, 25.28 ppm): 8 chemical-shift based assignments, quality = 0.338, support = 0.704, residual support = 1.18: QD1 ILE 19 - HG2 PRO 31 4.23 +/- 0.64 72.572% * 88.7978% (0.34 0.71 1.19) = 99.432% kept HG12 ILE 19 - HG2 PRO 31 6.20 +/- 0.61 8.386% * 2.5234% (0.34 0.02 1.19) = 0.327% QG2 ILE 48 - HG2 PRO 31 5.92 +/- 0.82 14.339% * 0.5631% (0.08 0.02 0.02) = 0.125% QG1 VAL 62 - HG2 PRO 31 7.58 +/- 0.88 3.595% * 1.6361% (0.22 0.02 0.02) = 0.091% HG LEU 67 - HG2 PRO 31 9.31 +/- 0.76 0.843% * 1.6361% (0.22 0.02 0.02) = 0.021% QG2 VAL 94 - HG2 PRO 31 14.71 +/- 0.97 0.048% * 2.5291% (0.34 0.02 0.02) = 0.002% QG2 ILE 101 - HG2 PRO 31 12.78 +/- 1.66 0.147% * 0.7806% (0.11 0.02 0.02) = 0.002% HG2 PRO 59 - HG2 PRO 31 15.38 +/- 1.86 0.070% * 1.5339% (0.21 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2708 (8.96, 1.03, 24.99 ppm): 4 chemical-shift based assignments, quality = 0.0973, support = 3.89, residual support = 14.2: HN PHE 21 - HG3 LYS+ 20 3.40 +/- 1.00 92.815% * 96.7729% (0.10 3.89 14.18) = 99.908% kept HN MET 97 - HG3 LYS+ 20 8.69 +/- 0.86 2.695% * 1.7536% (0.34 0.02 1.58) = 0.053% HN ARG+ 22 - HG3 LYS+ 20 5.91 +/- 1.48 4.202% * 0.8021% (0.16 0.02 0.02) = 0.037% HN THR 96 - HG3 LYS+ 20 11.55 +/- 1.21 0.287% * 0.6714% (0.13 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2709 (8.83, 1.46, 25.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2711 (8.32, 1.46, 24.97 ppm): 6 chemical-shift based assignments, quality = 0.0181, support = 3.59, residual support = 9.12: HN GLU- 109 - HG3 LYS+ 108 4.16 +/- 0.74 99.864% * 88.1287% (0.02 3.59 9.12) = 99.997% kept HN GLY 114 - HG3 LYS+ 108 16.97 +/- 2.20 0.042% * 3.1191% (0.12 0.02 0.02) = 0.001% HN VAL 99 - HG3 LYS+ 108 19.72 +/- 3.44 0.026% * 2.6579% (0.10 0.02 0.02) = 0.001% HN ASN 76 - HG3 LYS+ 108 21.46 +/- 3.60 0.017% * 3.1821% (0.12 0.02 0.02) = 0.001% HN ALA 91 - HG3 LYS+ 108 20.40 +/- 3.62 0.051% * 0.9821% (0.04 0.02 0.02) = 0.001% HN GLU- 50 - HG3 LYS+ 108 35.53 +/- 5.52 0.000% * 1.9300% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2712 (4.79, 0.90, 24.99 ppm): 8 chemical-shift based assignments, quality = 0.0733, support = 0.0112, residual support = 1.18: HA PRO 116 - QD1 LEU 90 5.01 +/- 1.06 53.896% * 15.9051% (0.13 0.02 2.11) = 56.188% kept HA ASP- 115 - QD1 LEU 17 6.70 +/- 2.05 18.945% * 13.1353% (0.11 0.02 0.02) = 16.311% HA LYS+ 113 - QD1 LEU 17 6.89 +/- 1.27 12.540% * 16.4040% (0.13 0.02 0.02) = 13.484% HA PRO 116 - QD1 LEU 17 7.43 +/- 1.91 10.447% * 15.1428% (0.12 0.02 0.02) = 10.369% HA ASP- 115 - QD1 LEU 90 7.94 +/- 1.13 3.640% * 13.7965% (0.11 0.02 0.02) = 3.292% HA LYS+ 113 - QD1 LEU 90 12.61 +/- 1.77 0.245% * 17.2297% (0.14 0.02 0.02) = 0.276% HA GLU- 107 - QD1 LEU 90 17.74 +/- 3.86 0.204% * 4.2963% (0.04 0.02 0.02) = 0.057% HA GLU- 107 - QD1 LEU 17 15.36 +/- 1.53 0.082% * 4.0904% (0.03 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 8 structures by 0.22 A, eliminated. Peak unassigned. Peak 2713 (4.52, 1.41, 25.08 ppm): 7 chemical-shift based assignments, quality = 0.523, support = 0.0168, residual support = 0.0168: HA ALA 103 - HG3 LYS+ 108 14.20 +/- 1.90 74.381% * 21.5712% (0.62 0.02 0.02) = 83.844% kept HA LYS+ 78 - HG3 LYS+ 108 24.48 +/- 4.46 4.501% * 27.6672% (0.80 0.02 0.02) = 6.507% HA LEU 17 - HG3 LYS+ 108 20.35 +/- 2.69 11.524% * 9.6282% (0.28 0.02 0.02) = 5.798% HA THR 79 - HG3 LYS+ 108 25.28 +/- 4.08 3.067% * 8.7119% (0.25 0.02 0.02) = 1.396% HA SER 77 - HG3 LYS+ 108 23.27 +/- 3.52 4.855% * 4.9433% (0.14 0.02 0.02) = 1.254% HB THR 46 - HG3 LYS+ 108 31.25 +/- 4.81 1.284% * 13.7391% (0.40 0.02 0.02) = 0.922% HA LYS+ 55 - HG3 LYS+ 108 40.20 +/- 5.92 0.388% * 13.7391% (0.40 0.02 0.02) = 0.279% Distance limit 5.50 A violated in 20 structures by 8.70 A, eliminated. Peak unassigned. Peak 2714 (4.50, 1.28, 25.06 ppm): 6 chemical-shift based assignments, quality = 0.783, support = 0.018, residual support = 0.018: HB THR 46 - HG2 LYS+ 32 11.36 +/- 1.48 86.389% * 21.5782% (0.87 0.02 0.02) = 90.175% kept HA SER 77 - HG2 LYS+ 32 20.88 +/- 1.95 3.401% * 19.7430% (0.79 0.02 0.02) = 3.248% HA LYS+ 55 - HG2 LYS+ 32 22.42 +/- 2.36 1.999% * 21.5782% (0.87 0.02 0.02) = 2.087% HA CYS 123 - HG2 LYS+ 32 23.46 +/- 3.00 2.315% * 17.6276% (0.71 0.02 0.02) = 1.974% HA ASN 76 - HG2 LYS+ 32 21.89 +/- 1.74 2.202% * 13.3523% (0.54 0.02 0.02) = 1.422% HA LYS+ 78 - HG2 LYS+ 32 21.28 +/- 2.59 3.694% * 6.1208% (0.25 0.02 0.02) = 1.094% Distance limit 5.50 A violated in 20 structures by 5.86 A, eliminated. Peak unassigned. Peak 2715 (4.35, 1.44, 25.03 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 117 - HG3 LYS+ 108 19.11 +/- 5.40 35.069% * 16.4933% (0.48 0.02 0.02) = 45.663% HA VAL 94 - HG3 LYS+ 108 17.26 +/- 2.11 42.180% * 11.1545% (0.32 0.02 0.02) = 37.143% HA2 GLY 26 - HG3 LYS+ 108 32.42 +/- 6.15 3.642% * 14.7261% (0.42 0.02 0.02) = 4.234% T HA ALA 37 - HG3 LYS+ 108 29.53 +/- 7.73 9.330% * 5.6762% (0.16 0.02 0.02) = 4.181% HA1 GLY 26 - HG3 LYS+ 108 33.92 +/- 6.30 2.568% * 18.3499% (0.53 0.02 0.02) = 3.720% HA THR 38 - HG3 LYS+ 108 30.21 +/- 6.31 4.242% * 8.9517% (0.26 0.02 0.02) = 2.998% HB THR 61 - HG3 LYS+ 108 33.29 +/- 4.81 1.213% * 12.6327% (0.36 0.02 0.02) = 1.209% HA LYS+ 60 - HG3 LYS+ 108 35.16 +/- 6.18 1.010% * 6.9022% (0.20 0.02 0.02) = 0.550% HA ASN 57 - HG3 LYS+ 108 37.01 +/- 5.76 0.746% * 5.1133% (0.15 0.02 0.02) = 0.301% Peak unassigned. Peak 2716 (4.36, 1.33, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2717 (4.30, 0.91, 25.09 ppm): 22 chemical-shift based assignments, quality = 0.108, support = 2.95, residual support = 8.16: HA SER 85 - QD1 LEU 17 3.29 +/- 0.93 73.773% * 87.8249% (0.11 2.96 8.17) = 99.792% kept HA ARG+ 84 - QD1 LEU 17 4.99 +/- 1.51 20.314% * 0.4225% (0.08 0.02 5.38) = 0.132% HA PRO 104 - QD1 LEU 17 9.51 +/- 1.38 1.054% * 2.0196% (0.37 0.02 0.02) = 0.033% HA LEU 90 - QD1 LEU 17 9.54 +/- 1.87 0.877% * 1.9147% (0.35 0.02 0.02) = 0.026% HA PRO 112 - QD1 LEU 17 8.38 +/- 1.28 0.622% * 0.8777% (0.16 0.02 0.02) = 0.008% HA ALA 91 - QD1 LEU 17 10.18 +/- 1.57 0.341% * 0.6590% (0.12 0.02 0.02) = 0.003% HD3 PRO 59 - HG3 LYS+ 63 7.81 +/- 2.36 2.314% * 0.0803% (0.01 0.02 0.02) = 0.003% HA THR 106 - QD1 LEU 17 13.38 +/- 1.25 0.041% * 1.6316% (0.30 0.02 0.02) = 0.001% HA VAL 65 - HG3 LYS+ 63 9.01 +/- 1.21 0.618% * 0.0643% (0.01 0.02 0.02) = 0.001% HA ILE 29 - QD1 LEU 17 14.19 +/- 1.02 0.020% * 1.4665% (0.27 0.02 0.02) = 0.000% HA VAL 65 - QD1 LEU 17 17.58 +/- 2.47 0.008% * 0.4753% (0.09 0.02 0.02) = 0.000% HA ILE 29 - HG3 LYS+ 63 17.22 +/- 1.72 0.006% * 0.1983% (0.04 0.02 0.02) = 0.000% HD3 PRO 59 - QD1 LEU 17 22.76 +/- 1.98 0.001% * 0.5936% (0.11 0.02 0.02) = 0.000% HA PRO 52 - HG3 LYS+ 63 16.85 +/- 2.90 0.007% * 0.0803% (0.01 0.02 0.02) = 0.000% HA PRO 52 - QD1 LEU 17 25.09 +/- 1.60 0.001% * 0.5936% (0.11 0.02 0.02) = 0.000% HA PRO 104 - HG3 LYS+ 63 26.65 +/- 4.12 0.000% * 0.2731% (0.05 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 63 24.99 +/- 3.78 0.001% * 0.0571% (0.01 0.02 0.02) = 0.000% HA THR 106 - HG3 LYS+ 63 29.88 +/- 4.71 0.000% * 0.2206% (0.04 0.02 0.02) = 0.000% HA SER 85 - HG3 LYS+ 63 27.64 +/- 3.37 0.000% * 0.0803% (0.01 0.02 0.02) = 0.000% HA PRO 112 - HG3 LYS+ 63 28.61 +/- 3.04 0.000% * 0.1187% (0.02 0.02 0.02) = 0.000% HA LEU 90 - HG3 LYS+ 63 37.21 +/- 3.45 0.000% * 0.2589% (0.05 0.02 0.02) = 0.000% HA ALA 91 - HG3 LYS+ 63 37.22 +/- 2.95 0.000% * 0.0891% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2718 (4.27, 1.43, 25.01 ppm): 13 chemical-shift based assignments, quality = 0.287, support = 4.15, residual support = 24.4: O HA LYS+ 108 - HG3 LYS+ 108 2.47 +/- 0.59 99.716% * 91.2762% (0.29 4.15 24.41) = 99.999% kept HA THR 106 - HG3 LYS+ 108 8.23 +/- 0.73 0.278% * 0.3685% (0.24 0.02 0.02) = 0.001% HA2 GLY 114 - HG3 LYS+ 108 17.80 +/- 2.69 0.002% * 0.7131% (0.47 0.02 0.02) = 0.000% HA ALA 91 - HG3 LYS+ 108 20.25 +/- 3.60 0.001% * 0.8202% (0.53 0.02 0.02) = 0.000% HA GLU- 75 - HG3 LYS+ 108 20.59 +/- 2.61 0.001% * 0.9625% (0.63 0.02 0.02) = 0.000% HA SER 85 - HG3 LYS+ 108 21.15 +/- 2.70 0.001% * 0.8518% (0.56 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 108 22.76 +/- 2.85 0.000% * 0.9289% (0.61 0.02 0.02) = 0.000% HA LEU 90 - HG3 LYS+ 108 21.69 +/- 3.95 0.001% * 0.2449% (0.16 0.02 0.02) = 0.000% HA VAL 65 - HG3 LYS+ 108 30.14 +/- 3.45 0.000% * 0.9065% (0.59 0.02 0.02) = 0.000% HD3 PRO 59 - HG3 LYS+ 108 36.09 +/- 6.35 0.000% * 0.8518% (0.56 0.02 0.02) = 0.000% HA GLU- 56 - HG3 LYS+ 108 37.46 +/- 5.42 0.000% * 0.8202% (0.53 0.02 0.02) = 0.000% HA PRO 59 - HG3 LYS+ 108 36.20 +/- 6.63 0.000% * 0.4037% (0.26 0.02 0.02) = 0.000% HA PRO 52 - HG3 LYS+ 108 40.51 +/- 5.89 0.000% * 0.8518% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2719 (3.44, 3.44, 66.51 ppm): 1 diagonal assignment: HA VAL 62 - HA VAL 62 (0.96) kept Peak 2720 (3.45, 0.89, 25.09 ppm): 16 chemical-shift based assignments, quality = 0.0708, support = 0.0116, residual support = 0.0116: T HA VAL 80 - QD1 LEU 17 8.74 +/- 1.47 45.520% * 6.9542% (0.12 0.02 0.02) = 58.124% kept HD3 PRO 31 - QD1 LEU 17 11.34 +/- 1.17 10.714% * 4.5087% (0.08 0.02 0.02) = 8.870% HA1 GLY 71 - QD1 LEU 17 14.65 +/- 4.32 9.676% * 4.7875% (0.08 0.02 0.02) = 8.506% HB2 SER 69 - QD1 LEU 17 11.33 +/- 2.79 17.640% * 2.3774% (0.04 0.02 0.02) = 7.700% HA VAL 80 - QD1 LEU 90 16.15 +/- 2.23 2.373% * 16.7928% (0.29 0.02 0.02) = 7.318% HB THR 79 - QD1 LEU 17 11.41 +/- 1.59 9.102% * 2.6158% (0.05 0.02 0.02) = 4.372% HB THR 79 - QD1 LEU 90 17.18 +/- 2.81 1.558% * 6.3166% (0.11 0.02 0.02) = 1.807% HA1 GLY 71 - QD1 LEU 90 23.47 +/- 4.89 0.476% * 11.5608% (0.20 0.02 0.02) = 1.011% HD3 PRO 31 - QD1 LEU 90 21.46 +/- 2.29 0.380% * 10.8875% (0.19 0.02 0.02) = 0.759% T HA VAL 62 - QD1 LEU 17 19.13 +/- 1.89 0.568% * 5.0610% (0.09 0.02 0.02) = 0.528% HB2 SER 69 - QD1 LEU 90 20.73 +/- 2.69 0.355% * 5.7409% (0.10 0.02 0.02) = 0.374% HA THR 39 - QD1 LEU 17 17.79 +/- 2.84 0.878% * 1.3793% (0.02 0.02 0.02) = 0.222% T HA ILE 48 - QD1 LEU 17 18.54 +/- 1.08 0.547% * 1.6006% (0.03 0.02 0.02) = 0.161% HA VAL 62 - QD1 LEU 90 29.09 +/- 3.42 0.069% * 12.2212% (0.21 0.02 0.02) = 0.154% HA ILE 48 - QD1 LEU 90 28.39 +/- 2.59 0.066% * 3.8651% (0.07 0.02 0.02) = 0.047% HA THR 39 - QD1 LEU 90 27.26 +/- 3.21 0.075% * 3.3307% (0.06 0.02 0.02) = 0.046% Distance limit 5.50 A violated in 19 structures by 3.27 A, eliminated. Peak unassigned. Peak 2721 (2.96, 1.42, 25.07 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HE3 LYS+ 113 - HG3 LYS+ 108 18.25 +/- 2.39 41.368% * 14.4524% (0.22 0.02 0.02) = 40.220% HE2 LYS+ 117 - HG3 LYS+ 108 20.49 +/- 6.19 33.371% * 12.9039% (0.19 0.02 0.02) = 28.969% HB2 PHE 21 - HG3 LYS+ 108 25.99 +/- 4.27 8.510% * 30.4940% (0.46 0.02 0.02) = 17.457% HB3 ASN 76 - HG3 LYS+ 108 22.67 +/- 4.53 14.743% * 8.9429% (0.13 0.02 0.02) = 8.869% HA1 GLY 58 - HG3 LYS+ 108 33.89 +/- 5.49 2.008% * 33.2067% (0.50 0.02 0.02) = 4.485% Peak unassigned. Peak 2722 (2.92, 1.34, 25.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2723 (2.90, 1.29, 24.93 ppm): 4 chemical-shift based assignments, quality = 0.179, support = 0.0144, residual support = 0.0144: HG3 MET 97 - HG2 LYS+ 32 5.82 +/- 1.89 84.982% * 16.0288% (0.25 0.02 0.02) = 71.856% kept HB2 HIS+ 98 - HG2 LYS+ 32 8.61 +/- 1.78 14.730% * 35.6727% (0.56 0.02 0.02) = 27.719% HA1 GLY 58 - HG2 LYS+ 32 18.01 +/- 0.90 0.254% * 29.1511% (0.45 0.02 0.02) = 0.391% HE3 LYS+ 60 - HG2 LYS+ 32 25.05 +/- 1.65 0.034% * 19.1474% (0.30 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 11 structures by 1.01 A, eliminated. Peak unassigned. Peak 2727 (2.06, 3.43, 66.46 ppm): 13 chemical-shift based assignments, quality = 0.374, support = 2.99, residual support = 44.6: O HB VAL 62 - HA VAL 62 2.66 +/- 0.28 73.618% * 92.6535% (0.37 2.99 44.67) = 99.883% kept HA1 GLY 58 - HA VAL 62 4.17 +/- 1.76 23.684% * 0.2210% (0.13 0.02 4.33) = 0.077% HB2 GLU- 45 - HA VAL 62 7.34 +/- 2.05 2.656% * 1.0354% (0.63 0.02 8.71) = 0.040% HG3 ARG+ 53 - HA VAL 62 15.33 +/- 2.76 0.008% * 1.4259% (0.86 0.02 0.02) = 0.000% HB3 GLU- 75 - HA VAL 62 18.08 +/- 3.24 0.006% * 1.2785% (0.77 0.02 0.02) = 0.000% HB2 LEU 43 - HA VAL 62 10.57 +/- 0.80 0.026% * 0.2640% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 110 - HA VAL 62 27.16 +/- 5.23 0.000% * 0.4191% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 110 - HA VAL 62 26.70 +/- 4.58 0.000% * 0.3356% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 110 - HA VAL 62 26.24 +/- 4.14 0.000% * 0.3356% (0.20 0.02 0.02) = 0.000% HG3 PRO 86 - HA VAL 62 27.16 +/- 2.17 0.000% * 0.6197% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 120 - HA VAL 62 31.81 +/- 3.32 0.000% * 0.9751% (0.59 0.02 0.02) = 0.000% HB3 GLU- 107 - HA VAL 62 29.36 +/- 4.80 0.000% * 0.2040% (0.12 0.02 0.02) = 0.000% HB VAL 125 - HA VAL 62 33.44 +/- 6.45 0.000% * 0.2326% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2739 (1.67, 1.43, 24.98 ppm): 5 chemical-shift based assignments, quality = 0.327, support = 0.014, residual support = 0.014: HB3 MET 126 - HG3 LYS+ 108 19.09 +/- 4.89 46.581% * 33.0137% (0.47 0.02 0.02) = 70.064% kept HB3 MET 97 - HG3 LYS+ 108 20.50 +/- 3.14 25.377% * 10.7717% (0.15 0.02 0.02) = 12.454% HG3 ARG+ 84 - HG3 LYS+ 108 23.05 +/- 2.92 13.810% * 18.3615% (0.26 0.02 0.02) = 11.553% HB3 ARG+ 22 - HG3 LYS+ 108 26.39 +/- 6.31 13.924% * 8.7023% (0.12 0.02 0.02) = 5.521% HD3 LYS+ 55 - HG3 LYS+ 108 41.48 +/- 5.86 0.308% * 29.1507% (0.41 0.02 0.02) = 0.409% Distance limit 4.29 A violated in 20 structures by 14.81 A, eliminated. Peak unassigned. Peak 2763 (1.43, 1.43, 24.98 ppm): 1 diagonal assignment: HG3 LYS+ 108 - HG3 LYS+ 108 (0.52) kept Peak 2776 (1.15, 1.46, 25.00 ppm): 8 chemical-shift based assignments, quality = 0.0719, support = 0.0185, residual support = 0.0185: QG2 THR 106 - HG3 LYS+ 108 6.06 +/- 1.02 87.652% * 12.5236% (0.08 0.02 0.02) = 92.713% kept HD3 LYS+ 111 - HG3 LYS+ 108 10.75 +/- 2.69 11.186% * 6.6183% (0.04 0.02 0.02) = 6.253% QB ALA 33 - HG3 LYS+ 108 18.52 +/- 4.94 0.903% * 8.9338% (0.06 0.02 0.02) = 0.682% HG LEU 74 - HG3 LYS+ 108 21.16 +/- 2.79 0.117% * 23.6228% (0.15 0.02 0.02) = 0.234% HB2 LEU 74 - HG3 LYS+ 108 23.24 +/- 2.84 0.057% * 9.7860% (0.06 0.02 0.02) = 0.048% HG3 LYS+ 32 - HG3 LYS+ 108 23.92 +/- 4.64 0.055% * 8.9338% (0.06 0.02 0.02) = 0.042% HB3 LYS+ 66 - HG3 LYS+ 108 26.82 +/- 3.83 0.020% * 8.9338% (0.06 0.02 0.02) = 0.015% HG3 PRO 59 - HG3 LYS+ 108 36.70 +/- 6.63 0.008% * 20.6480% (0.13 0.02 0.02) = 0.014% Distance limit 5.43 A violated in 13 structures by 0.78 A, eliminated. Peak unassigned. Peak 2783 (1.04, 1.03, 24.97 ppm): 1 diagonal assignment: HG3 LYS+ 20 - HG3 LYS+ 20 (0.29) kept Peak 2798 (0.87, 0.86, 25.07 ppm): 3 diagonal assignments: QD1 LEU 90 - QD1 LEU 90 (0.94) kept HG3 LYS+ 117 - HG3 LYS+ 117 (0.25) HG2 LYS+ 117 - HG2 LYS+ 117 (0.16) Peak 2813 (0.42, 3.44, 66.50 ppm): 2 chemical-shift based assignments, quality = 0.428, support = 4.52, residual support = 19.8: T QD1 ILE 48 - HA VAL 62 3.81 +/- 0.92 96.689% * 99.5598% (0.43 4.52 19.83) = 99.985% kept HG12 ILE 48 - HA VAL 62 6.76 +/- 1.16 3.311% * 0.4402% (0.43 0.02 19.83) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2824 (8.52, 0.93, 24.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2826 (4.59, 1.48, 24.80 ppm): 2 chemical-shift based assignments, quality = 0.155, support = 3.77, residual support = 41.2: O HA LYS+ 72 - HG3 LYS+ 72 3.21 +/- 0.52 99.998% * 99.0786% (0.15 3.77 41.19) = 100.000% kept HA ASP- 25 - HG3 LYS+ 72 21.35 +/- 1.94 0.002% * 0.9214% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2827 (4.54, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2828 (4.48, 1.13, 24.84 ppm): 11 chemical-shift based assignments, quality = 0.52, support = 3.55, residual support = 44.4: O HA LYS+ 32 - HG3 LYS+ 32 3.35 +/- 0.41 99.773% * 96.5915% (0.52 3.55 44.38) = 100.000% kept HB THR 46 - HG3 LYS+ 32 11.89 +/- 1.58 0.101% * 0.1313% (0.13 0.02 0.02) = 0.000% HA VAL 99 - HG3 LYS+ 32 11.88 +/- 1.65 0.069% * 0.1669% (0.16 0.02 0.02) = 0.000% HA PRO 86 - HG3 LYS+ 32 16.58 +/- 3.10 0.018% * 0.4849% (0.46 0.02 0.02) = 0.000% HA ILE 100 - HG3 LYS+ 32 15.31 +/- 1.58 0.014% * 0.4244% (0.41 0.02 0.02) = 0.000% HA GLU- 50 - HG3 LYS+ 32 17.58 +/- 2.89 0.012% * 0.2557% (0.24 0.02 0.02) = 0.000% HA ILE 101 - HG3 LYS+ 32 17.20 +/- 1.90 0.006% * 0.3944% (0.38 0.02 0.02) = 0.000% HA ASN 76 - HG3 LYS+ 32 22.90 +/- 1.96 0.001% * 0.6002% (0.57 0.02 0.02) = 0.000% HA CYS 123 - HG3 LYS+ 32 23.72 +/- 3.19 0.002% * 0.4546% (0.43 0.02 0.02) = 0.000% HA SER 77 - HG3 LYS+ 32 21.79 +/- 2.01 0.002% * 0.3649% (0.35 0.02 0.02) = 0.000% HA LYS+ 55 - HG3 LYS+ 32 23.18 +/- 2.58 0.002% * 0.1313% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2829 (3.13, 1.50, 24.80 ppm): 8 chemical-shift based assignments, quality = 0.504, support = 1.82, residual support = 41.2: O T HE3 LYS+ 72 - HG3 LYS+ 72 2.61 +/- 0.55 99.830% * 95.3404% (0.50 1.82 41.19) = 99.999% kept HB3 HIS+ 98 - HG3 LYS+ 72 10.61 +/- 2.05 0.150% * 0.6429% (0.31 0.02 0.02) = 0.001% HA1 GLY 58 - HG3 LYS+ 72 15.06 +/- 2.36 0.015% * 0.2837% (0.14 0.02 0.02) = 0.000% T HE3 LYS+ 81 - HG3 LYS+ 72 20.28 +/- 2.04 0.001% * 1.0576% (0.51 0.02 0.02) = 0.000% HD3 PRO 35 - HG3 LYS+ 72 17.33 +/- 2.12 0.004% * 0.2360% (0.11 0.02 0.02) = 0.000% T HE3 LYS+ 108 - HG3 LYS+ 72 27.44 +/- 3.73 0.000% * 1.0390% (0.50 0.02 0.02) = 0.000% HD2 ARG+ 53 - HG3 LYS+ 72 26.22 +/- 2.55 0.000% * 0.3616% (0.17 0.02 0.02) = 0.000% T HE3 LYS+ 117 - HG3 LYS+ 72 31.93 +/- 3.16 0.000% * 1.0390% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2830 (2.81, 1.12, 24.83 ppm): 8 chemical-shift based assignments, quality = 0.642, support = 2.97, residual support = 44.4: O HE3 LYS+ 32 - HG3 LYS+ 32 2.74 +/- 0.48 98.569% * 97.0254% (0.64 2.97 44.38) = 99.990% kept HE3 LYS+ 111 - HG3 LYS+ 32 15.33 +/- 5.96 1.422% * 0.6911% (0.68 0.02 0.02) = 0.010% HB3 ASN 89 - HG3 LYS+ 32 22.67 +/- 4.88 0.002% * 0.3913% (0.38 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 32 18.97 +/- 1.13 0.001% * 0.5937% (0.58 0.02 0.02) = 0.000% HA2 GLY 58 - HG3 LYS+ 32 19.51 +/- 1.58 0.001% * 0.5995% (0.59 0.02 0.02) = 0.000% HB3 ASN 119 - HG3 LYS+ 32 21.59 +/- 3.34 0.001% * 0.3913% (0.38 0.02 0.02) = 0.000% HB2 ASN 119 - HG3 LYS+ 32 21.68 +/- 3.38 0.001% * 0.1539% (0.15 0.02 0.02) = 0.000% HB3 ASN 57 - HG3 LYS+ 32 21.60 +/- 2.14 0.001% * 0.1539% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2834 (1.57, 1.28, 24.86 ppm): 9 chemical-shift based assignments, quality = 0.27, support = 2.85, residual support = 29.4: O T HB3 LYS+ 32 - HG2 LYS+ 32 2.94 +/- 0.15 28.216% * 76.8161% (0.41 4.30 44.38) = 66.225% kept O HD3 LYS+ 32 - HG2 LYS+ 32 2.65 +/- 0.20 53.547% * 20.4625% (0.12 3.74 44.38) = 33.478% HB ILE 19 - HG2 LYS+ 32 3.80 +/- 1.05 18.149% * 0.5329% (0.61 0.02 0.02) = 0.296% HG LEU 17 - HG2 LYS+ 32 10.86 +/- 2.68 0.077% * 0.5224% (0.60 0.02 0.02) = 0.001% HG13 ILE 29 - HG2 LYS+ 32 11.41 +/- 0.78 0.009% * 0.2073% (0.24 0.02 0.02) = 0.000% QG2 THR 24 - HG2 LYS+ 32 17.22 +/- 0.96 0.001% * 0.1535% (0.18 0.02 0.02) = 0.000% HB3 LEU 90 - HG2 LYS+ 32 21.39 +/- 2.82 0.000% * 0.2688% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG2 LYS+ 32 23.32 +/- 1.44 0.000% * 0.5413% (0.62 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG2 LYS+ 32 24.12 +/- 1.38 0.000% * 0.4952% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2839 (1.27, 1.13, 24.80 ppm): 5 chemical-shift based assignments, quality = 0.623, support = 4.54, residual support = 44.4: O HG2 LYS+ 32 - HG3 LYS+ 32 1.75 +/- 0.00 99.985% * 99.0703% (0.62 4.54 44.38) = 100.000% kept QG2 THR 46 - HG3 LYS+ 32 8.37 +/- 1.33 0.014% * 0.0881% (0.13 0.02 0.02) = 0.000% T HG LEU 74 - HG3 LYS+ 32 15.89 +/- 1.51 0.000% * 0.3512% (0.50 0.02 0.02) = 0.000% HB3 LEU 74 - HG3 LYS+ 32 17.30 +/- 1.77 0.000% * 0.3233% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 55 - HG3 LYS+ 32 24.45 +/- 2.71 0.000% * 0.1671% (0.24 0.02 0.02) = 0.000% Distance limit 5.36 A violated in 0 structures by 0.00 A, kept. Peak 2840 (1.13, 1.13, 24.80 ppm): 1 diagonal assignment: HG3 LYS+ 32 - HG3 LYS+ 32 (0.63) kept Peak 2843 (8.73, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2844 (6.75, 0.90, 24.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2845 (3.45, 0.89, 24.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2846 (2.49, 0.90, 24.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2847 (1.48, 3.43, 65.83 ppm): 10 chemical-shift based assignments, quality = 0.23, support = 0.9, residual support = 0.819: QB ALA 70 - HB2 SER 69 4.91 +/- 0.32 43.737% * 93.5782% (0.23 0.91 0.82) = 99.330% kept HB2 LYS+ 72 - HB2 SER 69 5.66 +/- 2.53 35.528% * 0.3825% (0.04 0.02 0.02) = 0.330% HG LEU 74 - HB2 SER 69 6.34 +/- 1.04 18.280% * 0.5481% (0.06 0.02 4.11) = 0.243% HB3 LEU 67 - HB2 SER 69 7.58 +/- 1.19 2.062% * 1.7487% (0.20 0.02 0.79) = 0.088% HB3 LEU 67 - HA ILE 48 12.19 +/- 1.44 0.254% * 1.0572% (0.12 0.02 0.02) = 0.007% QB ALA 70 - HA ILE 48 15.16 +/- 1.49 0.076% * 1.2489% (0.14 0.02 0.02) = 0.002% HD3 LYS+ 108 - HB2 SER 69 22.35 +/- 4.84 0.020% * 0.5445% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 72 - HA ILE 48 16.92 +/- 1.11 0.031% * 0.2312% (0.03 0.02 0.02) = 0.000% HG LEU 74 - HA ILE 48 18.82 +/- 1.48 0.013% * 0.3314% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 108 - HA ILE 48 33.79 +/- 5.22 0.000% * 0.3292% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2848 (1.42, 0.87, 24.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2851 (0.72, 3.43, 65.93 ppm): 8 chemical-shift based assignments, quality = 0.145, support = 7.33, residual support = 135.8: O QG2 ILE 48 - HA ILE 48 2.65 +/- 0.31 99.830% * 98.7597% (0.15 7.33 135.80) = 100.000% kept HG2 PRO 59 - HA ILE 48 10.12 +/- 1.62 0.093% * 0.1393% (0.08 0.02 0.02) = 0.000% QD1 ILE 68 - HA ILE 48 10.15 +/- 0.76 0.044% * 0.2488% (0.13 0.02 0.02) = 0.000% QG2 VAL 40 - HA ILE 48 13.11 +/- 0.46 0.009% * 0.2998% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 66 - HA ILE 48 12.46 +/- 1.22 0.014% * 0.1393% (0.08 0.02 0.02) = 0.000% HG LEU 67 - HA ILE 48 14.10 +/- 1.30 0.006% * 0.1277% (0.07 0.02 0.02) = 0.000% QG2 ILE 101 - HA ILE 48 17.55 +/- 2.19 0.003% * 0.2374% (0.13 0.02 0.02) = 0.000% HG LEU 74 - HA ILE 48 18.82 +/- 1.48 0.001% * 0.0479% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2852 (9.38, 4.09, 65.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2853 (4.98, 3.54, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2854 (4.44, 4.09, 65.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2855 (4.25, 4.10, 65.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2856 (4.09, 4.09, 65.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2857 (3.62, 3.63, 65.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2858 (3.54, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2859 (3.55, 3.54, 65.47 ppm): 2 chemical-shift based assignments, quality = 0.0145, support = 0.0145, residual support = 0.0145: HD2 PRO 31 - HB3 SER 69 11.48 +/- 0.73 92.009% * 18.6885% (0.02 0.02 0.02) = 72.576% kept HA ILE 48 - HB3 SER 69 17.47 +/- 1.25 7.991% * 81.3115% (0.09 0.02 0.02) = 27.424% Distance limit 5.50 A violated in 20 structures by 5.98 A, eliminated. Peak unassigned. Peak 2860 (1.55, 4.09, 65.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2865 (9.32, 0.29, 23.82 ppm): 1 chemical-shift based assignment, quality = 0.286, support = 1.27, residual support = 6.46: HN ILE 29 - QD2 LEU 23 5.20 +/- 0.29 100.000% *100.0000% (0.29 1.27 6.46) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2866 (4.79, 0.29, 23.83 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 113 - QD2 LEU 23 16.39 +/- 1.31 15.405% * 32.7573% (0.83 0.02 0.02) = 44.476% HA MET 97 - QD2 LEU 23 12.32 +/- 1.22 73.077% * 5.4752% (0.14 0.02 0.02) = 35.265% HA ASP- 115 - QD2 LEU 23 20.16 +/- 1.79 5.029% * 20.0903% (0.51 0.02 0.02) = 8.904% HA PRO 116 - QD2 LEU 23 22.24 +/- 1.60 2.595% * 25.7678% (0.66 0.02 0.02) = 5.893% HA GLU- 107 - QD2 LEU 23 22.23 +/- 3.83 3.895% * 15.9093% (0.41 0.02 0.02) = 5.462% Peak unassigned. Peak 2867 (4.78, 0.84, 23.68 ppm): 4 chemical-shift based assignments, quality = 0.395, support = 0.233, residual support = 2.09: HA PRO 116 - QD2 LEU 90 4.30 +/- 1.13 92.194% * 85.1780% (0.40 0.23 2.11) = 99.311% kept HA ASP- 115 - QD2 LEU 90 7.13 +/- 0.93 7.371% * 7.0034% (0.38 0.02 0.02) = 0.653% HA LYS+ 113 - QD2 LEU 90 11.85 +/- 1.29 0.428% * 6.6989% (0.37 0.02 0.02) = 0.036% HA VAL 40 - QD2 LEU 90 23.70 +/- 2.41 0.008% * 1.1197% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2868 (4.27, 4.28, 64.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2870 (1.91, 0.29, 23.82 ppm): 13 chemical-shift based assignments, quality = 0.857, support = 4.23, residual support = 50.9: O T HB2 LEU 23 - QD2 LEU 23 2.56 +/- 0.42 82.157% * 96.1531% (0.86 4.23 50.94) = 99.923% kept T HB ILE 29 - QD2 LEU 23 3.51 +/- 0.44 17.597% * 0.3382% (0.64 0.02 6.46) = 0.075% HB3 GLU- 56 - QD2 LEU 23 8.60 +/- 1.60 0.099% * 0.4658% (0.88 0.02 0.02) = 0.001% HB3 GLU- 54 - QD2 LEU 23 9.01 +/- 1.61 0.088% * 0.4416% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD2 LEU 23 9.73 +/- 1.47 0.047% * 0.4913% (0.93 0.02 0.02) = 0.000% HG2 GLU- 18 - QD2 LEU 23 13.26 +/- 1.20 0.006% * 0.1520% (0.29 0.02 0.02) = 0.000% HB3 GLN 102 - QD2 LEU 23 16.81 +/- 2.52 0.002% * 0.4546% (0.86 0.02 0.02) = 0.000% HG2 PRO 112 - QD2 LEU 23 17.47 +/- 2.58 0.002% * 0.1680% (0.32 0.02 0.02) = 0.000% HB3 PRO 35 - QD2 LEU 23 19.02 +/- 0.68 0.001% * 0.4113% (0.78 0.02 0.02) = 0.000% HB2 GLU- 75 - QD2 LEU 23 16.17 +/- 1.63 0.002% * 0.0862% (0.16 0.02 0.02) = 0.000% HB2 PRO 116 - QD2 LEU 23 21.78 +/- 1.67 0.000% * 0.2024% (0.38 0.02 0.02) = 0.000% HB3 MET 118 - QD2 LEU 23 24.49 +/- 2.37 0.000% * 0.3763% (0.71 0.02 0.02) = 0.000% HB3 CYS 123 - QD2 LEU 23 25.61 +/- 2.93 0.000% * 0.2591% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2874 (1.63, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.836, support = 3.74, residual support = 50.9: O HG LEU 23 - QD2 LEU 23 2.11 +/- 0.02 99.380% * 97.1029% (0.84 3.74 50.94) = 99.998% kept HB3 ARG+ 22 - QD2 LEU 23 5.48 +/- 0.75 0.470% * 0.3743% (0.60 0.02 5.16) = 0.002% HB2 LEU 67 - QD2 LEU 23 7.78 +/- 1.45 0.110% * 0.4833% (0.78 0.02 0.02) = 0.001% HB ILE 100 - QD2 LEU 23 12.50 +/- 2.40 0.005% * 0.4833% (0.78 0.02 0.02) = 0.000% HB3 MET 97 - QD2 LEU 23 10.68 +/- 0.90 0.007% * 0.3276% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD2 LEU 23 20.23 +/- 4.56 0.012% * 0.1288% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 23 16.41 +/- 4.69 0.004% * 0.3044% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD2 LEU 23 20.11 +/- 4.50 0.009% * 0.1145% (0.18 0.02 0.02) = 0.000% T HG12 ILE 101 - QD2 LEU 23 14.24 +/- 1.72 0.002% * 0.4833% (0.78 0.02 0.02) = 0.000% T HG3 ARG+ 84 - QD2 LEU 23 16.01 +/- 3.16 0.001% * 0.1974% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2896 (0.82, 0.81, 23.64 ppm): 1 diagonal assignment: QD2 LEU 90 - QD2 LEU 90 (0.76) kept Peak 2926 (0.29, 0.29, 23.82 ppm): 1 diagonal assignment: QD2 LEU 23 - QD2 LEU 23 (0.94) kept Peak 2939 (8.60, 4.00, 64.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2940 (7.87, 4.01, 64.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2941 (4.30, 0.85, 23.55 ppm): 18 chemical-shift based assignments, quality = 0.205, support = 2.9, residual support = 13.8: HA LEU 90 - QD2 LEU 90 2.77 +/- 0.80 72.833% * 95.8332% (0.21 2.90 13.82) = 99.935% kept HA PRO 104 - QG1 VAL 122 5.75 +/- 1.75 8.827% * 0.2098% (0.07 0.02 0.20) = 0.027% HA ALA 91 - QD2 LEU 90 5.24 +/- 1.34 8.547% * 0.1710% (0.05 0.02 15.53) = 0.021% HA PRO 112 - QG1 VAL 122 8.75 +/- 2.61 4.929% * 0.1191% (0.04 0.02 0.02) = 0.008% HA THR 106 - QG1 VAL 122 6.74 +/- 2.12 4.551% * 0.1276% (0.04 0.02 0.02) = 0.008% HA SER 85 - QD2 LEU 90 9.44 +/- 1.85 0.077% * 0.1513% (0.05 0.02 0.02) = 0.000% HA PRO 112 - QD2 LEU 90 12.60 +/- 1.98 0.017% * 0.4892% (0.15 0.02 0.02) = 0.000% HA PRO 104 - QD2 LEU 90 14.10 +/- 1.81 0.006% * 0.8621% (0.27 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 122 10.81 +/- 2.42 0.116% * 0.0416% (0.01 0.02 0.02) = 0.000% HA LEU 90 - QG1 VAL 122 12.31 +/- 2.37 0.021% * 0.1607% (0.05 0.02 0.02) = 0.000% HA SER 85 - QG1 VAL 122 11.05 +/- 3.03 0.073% * 0.0368% (0.01 0.02 0.02) = 0.000% HA THR 106 - QD2 LEU 90 16.07 +/- 2.98 0.004% * 0.5240% (0.16 0.02 0.02) = 0.000% HA ILE 29 - QD2 LEU 90 22.73 +/- 2.30 0.000% * 0.7217% (0.22 0.02 0.02) = 0.000% HA ILE 29 - QG1 VAL 122 21.43 +/- 2.20 0.001% * 0.1757% (0.05 0.02 0.02) = 0.000% HD3 PRO 59 - QD2 LEU 90 31.64 +/- 2.83 0.000% * 0.1513% (0.05 0.02 0.02) = 0.000% HA PRO 52 - QD2 LEU 90 33.47 +/- 2.64 0.000% * 0.1513% (0.05 0.02 0.02) = 0.000% HD3 PRO 59 - QG1 VAL 122 27.63 +/- 3.60 0.000% * 0.0368% (0.01 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 122 31.74 +/- 2.27 0.000% * 0.0368% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2942 (4.02, 4.01, 64.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2943 (3.84, 3.84, 64.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2946 (1.41, 4.00, 64.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2963 (9.37, 1.54, 23.11 ppm): 1 chemical-shift based assignment, quality = 0.775, support = 3.11, residual support = 8.93: HN THR 24 - QG2 THR 24 2.98 +/- 0.71 100.000% *100.0000% (0.78 3.11 8.93) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2964 (9.26, 1.00, 23.14 ppm): 2 chemical-shift based assignments, quality = 0.452, support = 2.8, residual support = 5.21: HN ILE 100 - QG1 VAL 99 3.26 +/- 0.75 99.673% * 99.6241% (0.45 2.80 5.21) = 99.999% kept HN LEU 23 - QG1 VAL 99 11.15 +/- 2.20 0.327% * 0.3759% (0.24 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2965 (9.27, 0.95, 23.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2966 (9.09, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2967 (8.96, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2968 (8.31, 0.95, 23.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2969 (8.30, 3.84, 64.57 ppm): 12 chemical-shift based assignments, quality = 0.0249, support = 1.6, residual support = 3.67: HN ASN 89 - HB3 SER 88 3.09 +/- 0.88 94.885% * 69.7000% (0.02 1.60 3.67) = 99.822% kept HN GLY 114 - HB2 SER 85 9.13 +/- 2.40 3.210% * 1.8197% (0.05 0.02 0.02) = 0.088% HN ALA 91 - HB3 SER 88 8.05 +/- 1.44 1.168% * 3.4236% (0.10 0.02 0.02) = 0.060% HN ALA 91 - HB2 SER 85 11.34 +/- 2.08 0.178% * 5.7791% (0.17 0.02 0.02) = 0.016% HN ASN 89 - HB2 SER 85 10.20 +/- 2.14 0.458% * 1.4701% (0.04 0.02 0.02) = 0.010% HN VAL 99 - HB2 SER 85 13.96 +/- 1.54 0.031% * 4.5058% (0.13 0.02 0.02) = 0.002% HN GLY 114 - HB3 SER 88 13.68 +/- 2.45 0.054% * 1.0780% (0.03 0.02 0.02) = 0.001% HN ASN 76 - HB2 SER 85 16.59 +/- 1.98 0.011% * 2.4239% (0.07 0.02 0.02) = 0.000% HN ASP- 28 - HB2 SER 85 22.84 +/- 1.82 0.001% * 3.5760% (0.10 0.02 0.02) = 0.000% HN VAL 99 - HB3 SER 88 22.10 +/- 2.10 0.002% * 2.6693% (0.08 0.02 0.02) = 0.000% HN ASN 76 - HB3 SER 88 24.32 +/- 3.00 0.001% * 1.4359% (0.04 0.02 0.02) = 0.000% HN ASP- 28 - HB3 SER 88 29.04 +/- 3.88 0.001% * 2.1185% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2970 (8.29, 3.71, 64.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2971 (6.90, 0.95, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2972 (4.80, 1.54, 23.11 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA MET 97 - QG2 THR 24 17.63 +/- 2.02 48.861% * 20.3931% (0.43 0.02 0.02) = 47.615% HA LYS+ 113 - QG2 THR 24 20.10 +/- 1.81 22.624% * 22.0425% (0.47 0.02 0.02) = 23.831% HA GLU- 107 - QG2 THR 24 25.24 +/- 5.84 11.816% * 36.3420% (0.78 0.02 0.02) = 20.519% HA ASP- 115 - QG2 THR 24 23.59 +/- 2.06 10.299% * 8.2912% (0.18 0.02 0.02) = 4.080% HA PRO 116 - QG2 THR 24 25.63 +/- 2.15 6.401% * 12.9312% (0.28 0.02 0.02) = 3.955% Peak unassigned. Peak 2973 (4.72, 1.01, 23.11 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA2 GLY 30 - QG1 VAL 99 9.96 +/- 1.68 28.721% * 36.5691% (0.76 0.02 0.02) = 42.622% HA PRO 31 - QG1 VAL 99 9.97 +/- 1.47 22.528% * 45.2652% (0.94 0.02 0.02) = 41.381% HA VAL 40 - QG1 VAL 99 9.06 +/- 1.92 46.767% * 7.9981% (0.17 0.02 0.02) = 15.179% HA MET 118 - QG1 VAL 99 17.92 +/- 2.35 1.985% * 10.1676% (0.21 0.02 0.02) = 0.819% Peak unassigned. Peak 2974 (4.72, 0.95, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2975 (4.44, 1.54, 23.11 ppm): 10 chemical-shift based assignments, quality = 0.778, support = 1.27, residual support = 8.93: O HB THR 24 - QG2 THR 24 2.16 +/- 0.01 99.983% * 92.3592% (0.78 1.27 8.93) = 100.000% kept HA GLU- 50 - QG2 THR 24 12.90 +/- 2.10 0.006% * 1.1294% (0.60 0.02 0.02) = 0.000% HA LYS+ 66 - QG2 THR 24 11.51 +/- 1.70 0.007% * 0.5388% (0.29 0.02 0.02) = 0.000% HA VAL 99 - QG2 THR 24 15.46 +/- 2.39 0.001% * 1.3979% (0.75 0.02 0.02) = 0.000% HA ILE 101 - QG2 THR 24 17.72 +/- 3.17 0.001% * 0.7827% (0.42 0.02 0.02) = 0.000% HA ILE 100 - QG2 THR 24 16.96 +/- 3.28 0.001% * 0.7177% (0.38 0.02 0.02) = 0.000% HA LYS+ 111 - QG2 THR 24 21.65 +/- 3.57 0.000% * 1.3979% (0.75 0.02 0.02) = 0.000% HA LYS+ 32 - QG2 THR 24 17.24 +/- 0.94 0.000% * 0.4854% (0.26 0.02 0.02) = 0.000% HA PRO 86 - QG2 THR 24 22.77 +/- 3.41 0.000% * 0.5955% (0.32 0.02 0.02) = 0.000% HA CYS 121 - QG2 THR 24 25.45 +/- 3.28 0.000% * 0.5955% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2976 (4.38, 3.85, 64.58 ppm): 20 chemical-shift based assignments, quality = 0.0799, support = 2.21, residual support = 18.1: O T HA SER 88 - HB3 SER 88 2.71 +/- 0.32 95.794% * 74.4771% (0.08 2.21 18.14) = 99.941% kept HA THR 95 - HB2 SER 85 8.17 +/- 2.60 1.618% * 1.0977% (0.13 0.02 0.21) = 0.025% T HA SER 88 - HB2 SER 85 9.72 +/- 2.09 1.044% * 1.4850% (0.18 0.02 0.02) = 0.022% HA LYS+ 117 - HB3 SER 88 10.32 +/- 2.72 1.517% * 0.5843% (0.07 0.02 0.02) = 0.012% HA LYS+ 117 - HB2 SER 85 12.49 +/- 1.55 0.017% * 1.2881% (0.15 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 88 14.84 +/- 2.22 0.008% * 0.4979% (0.06 0.02 0.02) = 0.000% HA THR 38 - HB2 SER 85 24.00 +/- 5.36 0.001% * 2.2601% (0.27 0.02 0.02) = 0.000% HA ALA 37 - HB2 SER 85 24.48 +/- 5.83 0.001% * 2.4429% (0.29 0.02 0.02) = 0.000% HA2 GLY 26 - HB2 SER 85 23.89 +/- 1.81 0.000% * 1.5839% (0.19 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 88 29.88 +/- 6.28 0.000% * 1.1081% (0.13 0.02 0.02) = 0.000% HA TRP 51 - HB2 SER 85 29.20 +/- 2.13 0.000% * 2.2601% (0.27 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 SER 85 29.84 +/- 2.71 0.000% * 2.3999% (0.28 0.02 0.02) = 0.000% HA ASN 57 - HB2 SER 85 29.58 +/- 1.86 0.000% * 2.4484% (0.29 0.02 0.02) = 0.000% HA1 GLY 26 - HB2 SER 85 25.51 +/- 1.84 0.000% * 0.7557% (0.09 0.02 0.02) = 0.000% HA THR 38 - HB3 SER 88 30.11 +/- 5.31 0.000% * 1.0252% (0.12 0.02 0.02) = 0.000% HA2 GLY 26 - HB3 SER 88 30.83 +/- 3.56 0.000% * 0.7184% (0.09 0.02 0.02) = 0.000% HA TRP 51 - HB3 SER 88 35.44 +/- 3.59 0.000% * 1.0252% (0.12 0.02 0.02) = 0.000% HA ASN 57 - HB3 SER 88 37.23 +/- 2.80 0.000% * 1.1106% (0.13 0.02 0.02) = 0.000% HA LYS+ 60 - HB3 SER 88 37.51 +/- 3.22 0.000% * 1.0886% (0.13 0.02 0.02) = 0.000% HA1 GLY 26 - HB3 SER 88 32.32 +/- 3.68 0.000% * 0.3428% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2977 (4.37, 3.72, 64.56 ppm): 10 chemical-shift based assignments, quality = 0.0372, support = 1.1, residual support = 3.89: HA2 GLY 26 - HB3 SER 27 5.54 +/- 0.40 37.418% * 58.3223% (0.07 2.06 7.31) = 53.216% kept HA1 GLY 26 - HB3 SER 27 5.26 +/- 0.51 51.240% * 37.3172% (0.04 2.36 7.31) = 46.627% HA TRP 51 - HB3 SER 27 7.67 +/- 1.73 10.934% * 0.5651% (0.07 0.02 0.02) = 0.151% HA ASN 57 - HB3 SER 27 13.32 +/- 2.12 0.337% * 0.6811% (0.08 0.02 0.02) = 0.006% HA LYS+ 60 - HB3 SER 27 17.85 +/- 1.34 0.043% * 0.7041% (0.09 0.02 0.02) = 0.001% HA THR 38 - HB3 SER 27 21.64 +/- 1.32 0.012% * 0.6995% (0.09 0.02 0.02) = 0.000% HA ALA 37 - HB3 SER 27 25.55 +/- 1.65 0.005% * 0.6917% (0.09 0.02 0.02) = 0.000% HA THR 95 - HB3 SER 27 24.01 +/- 1.21 0.007% * 0.2178% (0.03 0.02 0.02) = 0.000% HA LYS+ 117 - HB3 SER 27 31.62 +/- 2.40 0.001% * 0.4848% (0.06 0.02 0.02) = 0.000% HA SER 88 - HB3 SER 27 30.55 +/- 4.00 0.002% * 0.3164% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.19 A, eliminated. Peak unassigned. Peak 2978 (4.29, 0.94, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2979 (4.20, 0.73, 23.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2980 (4.07, 4.07, 64.54 ppm): 1 diagonal assignment: HB3 SER 85 - HB3 SER 85 (0.04) kept Peak 2981 (4.09, 1.54, 23.11 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 63 - QG2 THR 24 10.47 +/- 2.59 41.436% * 11.2024% (0.42 0.02 0.02) = 42.647% HA LYS+ 44 - QG2 THR 24 11.35 +/- 1.02 19.015% * 17.4369% (0.66 0.02 0.02) = 30.463% HA ARG+ 53 - QG2 THR 24 11.33 +/- 2.09 28.728% * 5.5630% (0.21 0.02 0.02) = 14.683% HA THR 46 - QG2 THR 24 14.42 +/- 0.89 4.406% * 13.1462% (0.50 0.02 0.02) = 5.322% HB THR 106 - QG2 THR 24 24.13 +/- 6.48 4.602% * 7.7121% (0.29 0.02 0.02) = 3.261% HA VAL 105 - QG2 THR 24 22.55 +/- 4.74 1.169% * 20.0080% (0.76 0.02 0.02) = 2.149% HA ALA 70 - QG2 THR 24 19.96 +/- 1.30 0.644% * 24.9314% (0.94 0.02 0.02) = 1.475% Peak unassigned. Peak 2982 (4.02, 3.86, 64.56 ppm): 10 chemical-shift based assignments, quality = 0.0846, support = 1.0, residual support = 7.17: O HB3 SER 85 - HB2 SER 85 1.75 +/- 0.00 99.991% * 68.6478% (0.08 1.00 7.17) = 100.000% kept HB3 SER 85 - HB3 SER 88 10.28 +/- 1.75 0.008% * 0.5425% (0.03 0.02 0.02) = 0.000% HB THR 38 - HB2 SER 85 21.99 +/- 6.09 0.000% * 6.8003% (0.42 0.02 0.02) = 0.000% T HB3 SER 77 - HB2 SER 85 16.78 +/- 2.58 0.000% * 5.4466% (0.34 0.02 0.02) = 0.000% T HA LYS+ 44 - HB2 SER 85 20.47 +/- 2.10 0.000% * 6.7259% (0.41 0.02 0.02) = 0.000% HB THR 38 - HB3 SER 88 27.92 +/- 5.66 0.000% * 2.6872% (0.17 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 85 24.40 +/- 4.02 0.000% * 3.1104% (0.19 0.02 0.02) = 0.000% T HB3 SER 77 - HB3 SER 88 23.92 +/- 3.36 0.000% * 2.1523% (0.13 0.02 0.02) = 0.000% T HA LYS+ 44 - HB3 SER 88 28.16 +/- 2.07 0.000% * 2.6578% (0.16 0.02 0.02) = 0.000% HB THR 39 - HB3 SER 88 31.22 +/- 4.27 0.000% * 1.2291% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2983 (3.73, 3.72, 64.54 ppm): 1 diagonal assignment: HB3 SER 27 - HB3 SER 27 (0.02) kept Peak 2984 (3.52, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2985 (3.46, 0.95, 23.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2986 (2.96, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2987 (2.75, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2988 (2.18, 1.01, 23.12 ppm): 10 chemical-shift based assignments, quality = 0.871, support = 1.75, residual support = 16.1: O HB VAL 99 - QG1 VAL 99 2.13 +/- 0.01 99.557% * 93.7285% (0.87 1.75 16.07) = 99.997% kept HB2 ASP- 82 - QG1 VAL 99 8.68 +/- 2.28 0.088% * 1.0422% (0.85 0.02 0.02) = 0.001% HB3 GLU- 75 - QG1 VAL 99 6.49 +/- 0.86 0.181% * 0.3507% (0.28 0.02 0.02) = 0.001% HG2 GLN 102 - QG1 VAL 99 8.93 +/- 1.47 0.043% * 1.0080% (0.82 0.02 0.02) = 0.000% HB3 PRO 104 - QG1 VAL 99 9.41 +/- 1.96 0.032% * 1.1518% (0.93 0.02 0.02) = 0.000% HG2 PRO 104 - QG1 VAL 99 8.97 +/- 1.78 0.065% * 0.4777% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 113 - QG1 VAL 99 11.03 +/- 2.67 0.031% * 0.6114% (0.50 0.02 0.02) = 0.000% HA1 GLY 58 - QG1 VAL 99 13.48 +/- 2.26 0.003% * 0.3498% (0.28 0.02 0.02) = 0.000% HG2 MET 126 - QG1 VAL 99 21.35 +/- 4.58 0.000% * 0.8438% (0.68 0.02 0.02) = 0.000% HG3 GLU- 54 - QG1 VAL 99 19.78 +/- 2.32 0.000% * 0.4361% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2989 (2.19, 0.95, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2991 (2.01, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2996 (1.67, 0.95, 23.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2997 (1.59, 1.02, 23.13 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB ILE 19 - QG1 VAL 99 7.67 +/- 1.67 39.847% * 5.3612% (0.26 0.02 0.02) = 24.746% HB3 LEU 17 - QG1 VAL 99 9.86 +/- 2.42 12.516% * 15.4401% (0.76 0.02 0.02) = 22.385% HD3 LYS+ 32 - QG1 VAL 99 10.83 +/- 1.88 5.499% * 17.2930% (0.85 0.02 0.02) = 11.016% HB3 LYS+ 32 - QG1 VAL 99 10.96 +/- 1.75 5.330% * 17.7998% (0.87 0.02 0.02) = 10.989% HG3 LYS+ 110 - QG1 VAL 99 12.77 +/- 2.93 6.350% * 12.4738% (0.61 0.02 0.02) = 9.175% HG3 LYS+ 78 - QG1 VAL 99 10.92 +/- 2.65 11.147% * 5.3612% (0.26 0.02 0.02) = 6.922% HG LEU 17 - QG1 VAL 99 9.75 +/- 2.36 12.329% * 4.8081% (0.24 0.02 0.02) = 6.866% HG2 LYS+ 110 - QG1 VAL 99 12.99 +/- 3.00 4.983% * 11.6953% (0.57 0.02 0.02) = 6.751% HG3 LYS+ 60 - QG1 VAL 99 16.91 +/- 2.63 1.072% * 5.9514% (0.29 0.02 0.02) = 0.739% HD3 LYS+ 60 - QG1 VAL 99 17.50 +/- 2.85 0.927% * 3.8159% (0.19 0.02 0.02) = 0.410% Peak unassigned. Peak 2999 (1.55, 1.54, 23.11 ppm): 1 diagonal assignment: QG2 THR 24 - QG2 THR 24 (0.93) kept Peak 3002 (1.58, 1.02, 23.15 ppm): 10 chemical-shift based assignments, quality = 0.292, support = 0.0102, residual support = 0.0102: HB ILE 19 - QG1 VAL 99 7.67 +/- 1.67 44.785% * 12.7562% (0.57 0.02 0.02) = 50.812% kept HG LEU 17 - QG1 VAL 99 9.75 +/- 2.36 13.410% * 11.9601% (0.54 0.02 0.02) = 14.265% HB3 LYS+ 32 - QG1 VAL 99 10.96 +/- 1.75 6.268% * 19.0301% (0.86 0.02 0.02) = 10.609% HB3 LEU 17 - QG1 VAL 99 9.86 +/- 2.42 13.298% * 8.1067% (0.36 0.02 0.02) = 9.588% HD3 LYS+ 32 - QG1 VAL 99 10.83 +/- 1.88 6.710% * 10.3745% (0.47 0.02 0.02) = 6.191% HG3 LYS+ 110 - QG1 VAL 99 12.77 +/- 2.93 7.525% * 5.4826% (0.25 0.02 0.02) = 3.669% HG2 LYS+ 110 - QG1 VAL 99 12.99 +/- 3.00 5.633% * 4.9169% (0.22 0.02 0.02) = 2.463% HG3 LYS+ 60 - QG1 VAL 99 16.91 +/- 2.63 1.176% * 13.5450% (0.61 0.02 0.02) = 1.417% HD3 LYS+ 60 - QG1 VAL 99 17.50 +/- 2.85 1.003% * 10.3745% (0.47 0.02 0.02) = 0.926% HB3 LEU 90 - QG1 VAL 99 18.99 +/- 2.53 0.193% * 3.4534% (0.16 0.02 0.02) = 0.059% Distance limit 5.50 A violated in 15 structures by 2.21 A, eliminated. Peak unassigned. Peak 3004 (1.46, 0.73, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3015 (1.00, 1.01, 23.12 ppm): 1 diagonal assignment: QG1 VAL 99 - QG1 VAL 99 (0.67) kept Peak 3016 (0.95, 0.95, 23.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3020 (0.74, 1.01, 23.14 ppm): 7 chemical-shift based assignments, quality = 0.851, support = 0.654, residual support = 0.328: QD1 ILE 68 - QG1 VAL 99 4.43 +/- 1.21 28.402% * 91.9397% (0.87 0.67 0.33) = 98.010% kept QG2 ILE 101 - QG1 VAL 99 4.09 +/- 1.79 42.156% * 0.5381% (0.17 0.02 5.78) = 0.851% HG LEU 74 - QG1 VAL 99 4.23 +/- 0.73 21.810% * 0.5522% (0.17 0.02 0.02) = 0.452% HG3 LYS+ 66 - QG1 VAL 99 7.11 +/- 1.88 3.274% * 3.0453% (0.96 0.02 0.02) = 0.374% QG2 VAL 40 - QG1 VAL 99 7.54 +/- 1.72 3.638% * 2.1105% (0.66 0.02 0.02) = 0.288% HG3 LYS+ 44 - QG1 VAL 99 9.76 +/- 2.05 0.324% * 1.0481% (0.33 0.02 0.02) = 0.013% QG2 ILE 48 - QG1 VAL 99 9.86 +/- 1.65 0.396% * 0.7661% (0.24 0.02 0.02) = 0.011% Distance limit 5.50 A violated in 2 structures by 0.16 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3021 (0.74, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3023 (0.59, 0.58, 23.10 ppm): 1 diagonal assignment: QD1 LEU 23 - QD1 LEU 23 (0.72) kept Peak 3024 (0.58, 1.01, 23.13 ppm): 2 chemical-shift based assignments, quality = 0.435, support = 1.8, residual support = 5.78: T QD1 ILE 101 - QG1 VAL 99 3.53 +/- 0.77 99.246% * 98.1401% (0.43 1.80 5.78) = 99.986% kept QD1 LEU 23 - QG1 VAL 99 9.80 +/- 1.80 0.754% * 1.8599% (0.74 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3025 (0.57, 0.73, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3026 (0.12, 1.01, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3027 (0.11, 0.95, 23.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3028 (0.11, 0.73, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3040 (2.49, 5.29, 23.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3045 (7.01, 5.32, 62.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3049 (0.92, 5.26, 62.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3050 (4.16, 5.35, 62.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3051 (4.15, 5.44, 62.52 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3052 (4.13, 5.42, 62.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3053 (4.03, 5.31, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3054 (2.69, 5.30, 62.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3055 (4.17, 5.26, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3056 (0.93, 5.78, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3057 (0.93, 5.67, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3058 (0.93, 5.64, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3059 (0.92, 5.50, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3060 (0.92, 5.26, 62.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3061 (4.32, 5.51, 61.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3062 (4.33, 5.34, 61.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3063 (4.32, 5.37, 61.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3064 (4.32, 5.26, 61.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3065 (2.06, 5.30, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3066 (3.63, 5.31, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3067 (1.34, 5.35, 61.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3068 (5.37, 5.36, 60.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3069 (4.73, 5.37, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3070 (4.49, 5.37, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3071 (1.37, 5.29, 60.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3072 (1.10, 5.36, 60.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3073 (8.58, 5.35, 59.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3074 (5.78, 5.26, 59.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3075 (6.70, 5.31, 59.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3110 (8.96, 5.27, 55.99 ppm): 4 chemical-shift based assignments, quality = 0.352, support = 1.47, residual support = 7.54: O HN ARG+ 22 - HA PHE 21 2.23 +/- 0.01 83.700% * 96.2321% (0.35 1.47 7.55) = 99.804% kept O HN PHE 21 - HA PHE 21 2.93 +/- 0.01 16.273% * 0.9701% (0.26 0.02 20.73) = 0.196% HN MET 97 - HA PHE 21 9.05 +/- 0.76 0.022% * 1.6209% (0.44 0.02 0.02) = 0.000% HN THR 96 - HA PHE 21 11.98 +/- 1.25 0.005% * 1.1770% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3111 (5.28, 5.27, 56.01 ppm): 1 diagonal assignment: HA PHE 21 - HA PHE 21 (0.19) kept Peak 3121 (0.93, 5.27, 55.83 ppm): 11 chemical-shift based assignments, quality = 0.064, support = 0.562, residual support = 23.0: QG2 ILE 29 - HA PHE 21 5.06 +/- 0.98 48.674% * 33.3406% (0.11 1.00 40.90) = 56.308% kept HG12 ILE 29 - HA PHE 21 5.93 +/- 1.03 20.364% * 61.1755% (0.13 1.59 40.90) = 43.226% QG2 VAL 99 - HA PHE 21 7.00 +/- 1.97 16.559% * 0.3451% (0.06 0.02 0.02) = 0.198% HG12 ILE 68 - HA PHE 21 6.98 +/- 1.27 6.747% * 0.6676% (0.11 0.02 4.31) = 0.156% QG2 VAL 62 - HA PHE 21 7.98 +/- 1.34 2.655% * 0.7362% (0.13 0.02 0.02) = 0.068% HG13 ILE 68 - HA PHE 21 7.32 +/- 0.99 4.121% * 0.1419% (0.02 0.02 4.31) = 0.020% QD1 LEU 17 - HA PHE 21 11.27 +/- 1.13 0.389% * 0.9194% (0.16 0.02 0.02) = 0.012% HG LEU 74 - HA PHE 21 11.64 +/- 1.53 0.242% * 0.6039% (0.10 0.02 0.02) = 0.005% QG1 VAL 105 - HA PHE 21 14.82 +/- 3.02 0.148% * 0.9174% (0.16 0.02 0.02) = 0.005% QG2 VAL 73 - HA PHE 21 14.38 +/- 1.25 0.064% * 0.5948% (0.10 0.02 0.02) = 0.001% HG3 LYS+ 63 - HA PHE 21 15.90 +/- 1.82 0.038% * 0.5577% (0.09 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 7 structures by 0.30 A, kept. Peak 3146 (9.55, 5.29, 55.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3147 (9.31, 5.98, 53.57 ppm): 2 chemical-shift based assignments, quality = 0.65, support = 4.35, residual support = 31.0: O HN ILE 29 - HA ASP- 28 2.28 +/- 0.05 98.358% * 99.7951% (0.65 4.35 31.05) = 99.997% kept HN LEU 23 - HA ASP- 28 5.22 +/- 0.77 1.642% * 0.2049% (0.29 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3148 (5.98, 5.98, 53.57 ppm): 1 diagonal assignment: HA ASP- 28 - HA ASP- 28 (0.84) kept Peak 3149 (5.20, 5.97, 53.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3165 (2.38, 5.97, 53.61 ppm): 3 chemical-shift based assignments, quality = 0.696, support = 3.74, residual support = 37.6: O T HB3 ASP- 28 - HA ASP- 28 2.72 +/- 0.17 99.988% * 99.0366% (0.70 3.74 37.61) = 100.000% kept HA1 GLY 58 - HA ASP- 28 12.89 +/- 0.80 0.010% * 0.3901% (0.51 0.02 0.02) = 0.000% HB2 LYS+ 78 - HA ASP- 28 22.32 +/- 4.44 0.002% * 0.5733% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3166 (2.14, 5.98, 53.56 ppm): 9 chemical-shift based assignments, quality = 0.928, support = 3.0, residual support = 37.6: O T HB2 ASP- 28 - HA ASP- 28 2.35 +/- 0.17 99.860% * 97.1523% (0.93 3.00 37.61) = 99.999% kept HB VAL 47 - HA ASP- 28 7.57 +/- 0.95 0.127% * 0.6477% (0.93 0.02 0.02) = 0.001% HA1 GLY 58 - HA ASP- 28 12.89 +/- 0.80 0.004% * 0.1530% (0.22 0.02 0.02) = 0.000% HB3 LEU 43 - HA ASP- 28 12.49 +/- 0.60 0.005% * 0.1144% (0.16 0.02 0.02) = 0.000% HG3 GLU- 56 - HA ASP- 28 14.26 +/- 1.06 0.002% * 0.1293% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA ASP- 28 23.12 +/- 4.23 0.000% * 0.5233% (0.75 0.02 0.02) = 0.000% HB3 GLU- 75 - HA ASP- 28 22.03 +/- 2.14 0.000% * 0.4941% (0.71 0.02 0.02) = 0.000% HG3 GLN 102 - HA ASP- 28 24.69 +/- 2.54 0.000% * 0.6405% (0.92 0.02 0.02) = 0.000% HG2 PRO 104 - HA ASP- 28 22.00 +/- 1.66 0.000% * 0.1455% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3167 (8.88, 5.57, 52.75 ppm): 3 chemical-shift based assignments, quality = 0.384, support = 5.26, residual support = 32.7: O HN ILE 68 - HA LEU 67 2.52 +/- 0.11 99.995% * 99.1865% (0.38 5.26 32.71) = 100.000% kept HN ASP- 36 - HA LEU 67 15.74 +/- 1.25 0.002% * 0.6651% (0.68 0.02 0.02) = 0.000% HN GLN 102 - HA LEU 67 14.43 +/- 1.57 0.004% * 0.1484% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3168 (5.57, 5.57, 52.76 ppm): 1 diagonal assignment: HA LEU 67 - HA LEU 67 (0.28) kept Peak 3173 (1.21, 5.56, 52.82 ppm): 2 chemical-shift based assignments, quality = 0.305, support = 3.63, residual support = 32.7: HB ILE 68 - HA LEU 67 4.36 +/- 0.15 98.273% * 98.6590% (0.30 3.63 32.71) = 99.976% kept HG LEU 74 - HA LEU 67 9.00 +/- 1.07 1.727% * 1.3410% (0.75 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3174 (0.91, 5.57, 52.81 ppm): 13 chemical-shift based assignments, quality = 0.669, support = 5.17, residual support = 51.6: QD1 LEU 67 - HA LEU 67 3.81 +/- 0.29 83.305% * 97.2974% (0.67 5.17 51.68) = 99.937% kept HG13 ILE 68 - HA LEU 67 5.89 +/- 0.37 7.131% * 0.3970% (0.71 0.02 32.71) = 0.035% QG1 VAL 47 - HA LEU 67 7.17 +/- 1.48 4.996% * 0.3505% (0.62 0.02 0.02) = 0.022% QG2 VAL 47 - HA LEU 67 7.25 +/- 1.38 3.394% * 0.0735% (0.13 0.02 0.02) = 0.003% HG LEU 74 - HA LEU 67 9.00 +/- 1.07 0.696% * 0.2467% (0.44 0.02 0.02) = 0.002% QG2 VAL 73 - HA LEU 67 10.28 +/- 0.99 0.294% * 0.3361% (0.60 0.02 0.02) = 0.001% QG1 VAL 80 - HA LEU 67 13.80 +/- 1.88 0.072% * 0.1725% (0.31 0.02 0.02) = 0.000% QG2 VAL 105 - HA LEU 67 17.13 +/- 2.67 0.024% * 0.3361% (0.60 0.02 0.02) = 0.000% QD1 LEU 17 - HA LEU 67 14.13 +/- 1.43 0.041% * 0.1167% (0.21 0.02 0.02) = 0.000% QG1 VAL 105 - HA LEU 67 16.33 +/- 2.85 0.030% * 0.1046% (0.19 0.02 0.02) = 0.000% QG2 VAL 87 - HA LEU 67 19.99 +/- 2.13 0.006% * 0.3874% (0.69 0.02 0.02) = 0.000% QG1 VAL 122 - HA LEU 67 18.38 +/- 1.89 0.009% * 0.1167% (0.21 0.02 0.02) = 0.000% QG2 VAL 125 - HA LEU 67 23.14 +/- 3.54 0.003% * 0.0648% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3178 (-0.10, 5.28, 51.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3182 (9.54, 5.30, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3183 (8.71, 5.26, 49.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3184 (6.10, 5.31, 48.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3191 (1.59, 5.30, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3192 (1.21, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3193 (0.78, 5.28, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3194 (0.01, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3196 (5.54, 5.29, 47.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3197 (2.97, 5.32, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3198 (6.87, 5.30, 44.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3199 (4.70, 5.29, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3200 (3.30, 5.32, 44.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3201 (0.89, 5.29, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3202 (8.72, 5.32, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3203 (9.28, 5.30, 43.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3204 (7.82, 5.29, 42.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3216 (8.27, 5.30, 41.59 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3220 (6.60, 5.30, 39.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3221 (7.72, 5.34, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3222 (6.25, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3229 (1.99, 5.29, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3231 (4.85, 5.28, 39.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3244 (7.02, 5.34, 34.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3249 (8.28, 5.33, 72.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3250 (4.93, 5.30, 71.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3260 (9.49, 5.29, 29.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3273 (4.73, 5.29, 27.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3274 (9.50, 5.33, 26.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3298 (0.82, 0.82, 21.27 ppm): 1 diagonal assignment: QG1 VAL 94 - QG1 VAL 94 (0.46) kept Peak 3299 (0.70, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3300 (0.91, 0.91, 20.89 ppm): 2 diagonal assignments: QG2 VAL 87 - QG2 VAL 87 (0.65) kept QG2 VAL 105 - QG2 VAL 105 (0.40) Peak 3301 (0.84, 0.83, 20.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3302 (1.38, 1.37, 18.84 ppm): 1 diagonal assignment: QB ALA 91 - QB ALA 91 (0.63) kept Peak 3303 (0.86, 0.86, 17.88 ppm): 1 diagonal assignment: QG2 ILE 100 - QG2 ILE 100 (0.72) kept Peak 3304 (2.06, 0.71, 17.86 ppm): 12 chemical-shift based assignments, quality = 0.506, support = 6.92, residual support = 29.1: HB3 GLU- 75 - QG2 ILE 101 2.73 +/- 0.79 99.106% * 98.5645% (0.51 6.92 29.11) = 99.999% kept HB2 LYS+ 110 - QG2 ILE 101 11.26 +/- 2.32 0.255% * 0.0916% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 110 - QG2 ILE 101 11.62 +/- 2.58 0.175% * 0.1123% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 110 - QG2 ILE 101 10.65 +/- 2.10 0.282% * 0.0577% (0.10 0.02 0.02) = 0.000% HB VAL 62 - QG2 ILE 101 13.89 +/- 2.14 0.053% * 0.1123% (0.20 0.02 0.02) = 0.000% HG3 PRO 86 - QG2 ILE 101 13.57 +/- 2.39 0.034% * 0.1123% (0.20 0.02 0.02) = 0.000% HB2 LEU 43 - QG2 ILE 101 12.04 +/- 1.30 0.051% * 0.0733% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 120 - QG2 ILE 101 14.85 +/- 2.63 0.008% * 0.2392% (0.42 0.02 0.02) = 0.000% HB2 GLU- 45 - QG2 ILE 101 16.26 +/- 1.42 0.008% * 0.1998% (0.35 0.02 0.02) = 0.000% HB VAL 125 - QG2 ILE 101 16.22 +/- 3.67 0.012% * 0.0652% (0.12 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 ILE 101 17.05 +/- 2.47 0.015% * 0.0489% (0.09 0.02 0.02) = 0.000% HG3 ARG+ 53 - QG2 ILE 101 23.90 +/- 3.09 0.001% * 0.3228% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3305 (9.31, 0.95, 17.31 ppm): 4 chemical-shift based assignments, quality = 0.383, support = 3.26, residual support = 35.1: HN ILE 29 - HG12 ILE 29 3.16 +/- 0.89 57.175% * 38.1473% (0.67 5.66 61.10) = 57.525% kept HN ILE 29 - QG2 ILE 29 3.76 +/- 0.19 26.091% * 61.6695% (0.92 6.61 61.10) = 42.438% HN LEU 23 - HG12 ILE 29 4.32 +/- 1.09 12.876% * 0.0768% (0.38 0.02 6.46) = 0.026% HN LEU 23 - QG2 ILE 29 5.30 +/- 0.60 3.858% * 0.1064% (0.53 0.02 6.46) = 0.011% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3306 (0.91, 3.93, 56.31 ppm): 13 chemical-shift based assignments, quality = 0.112, support = 0.993, residual support = 2.48: QG1 VAL 47 - HA LYS+ 44 3.69 +/- 1.07 60.901% * 84.8850% (0.11 1.00 2.49) = 99.562% kept QG2 VAL 62 - HA LYS+ 44 4.19 +/- 0.54 30.231% * 0.3354% (0.02 0.02 1.04) = 0.195% HG13 ILE 68 - HA LYS+ 44 6.64 +/- 0.99 3.307% * 2.0701% (0.14 0.02 1.56) = 0.132% QD1 LEU 67 - HA LYS+ 44 6.80 +/- 1.13 2.329% * 1.8940% (0.13 0.02 0.86) = 0.085% HG12 ILE 29 - HA LYS+ 44 6.48 +/- 1.16 3.122% * 0.3824% (0.03 0.02 0.02) = 0.023% HG LEU 74 - HA LYS+ 44 13.06 +/- 1.15 0.035% * 1.4853% (0.10 0.02 0.02) = 0.001% QG2 VAL 73 - HA LYS+ 44 13.99 +/- 0.83 0.021% * 2.2878% (0.15 0.02 0.02) = 0.001% QD1 LEU 17 - HA LYS+ 44 15.21 +/- 1.29 0.017% * 1.0189% (0.07 0.02 0.02) = 0.000% QG1 VAL 80 - HA LYS+ 44 16.49 +/- 1.92 0.017% * 0.6891% (0.05 0.02 0.02) = 0.000% QG2 VAL 105 - HA LYS+ 44 18.99 +/- 2.68 0.007% * 1.6033% (0.11 0.02 0.02) = 0.000% QG1 VAL 105 - HA LYS+ 44 18.27 +/- 2.79 0.009% * 0.9302% (0.06 0.02 0.02) = 0.000% QG2 VAL 87 - HA LYS+ 44 21.16 +/- 2.05 0.003% * 1.9845% (0.13 0.02 0.02) = 0.000% QG1 VAL 122 - HA LYS+ 44 20.65 +/- 2.06 0.002% * 0.4340% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Not enough quality. Peak unassigned. Peak 3307 (2.37, 3.93, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.0883, support = 0.0165, residual support = 0.0165: HA1 GLY 58 - HA LYS+ 44 8.00 +/- 0.64 73.189% * 25.6165% (0.11 0.02 0.02) = 82.376% kept HB3 ASP- 28 - HA LYS+ 44 10.93 +/- 1.08 14.062% * 17.5516% (0.07 0.02 0.02) = 10.844% HG3 GLU- 50 - HA LYS+ 44 11.45 +/- 1.88 11.742% * 10.8848% (0.05 0.02 0.02) = 5.616% HB2 LYS+ 78 - HA LYS+ 44 18.40 +/- 3.11 0.933% * 26.8915% (0.11 0.02 0.02) = 1.102% HB2 CYS 121 - HA LYS+ 44 26.91 +/- 2.42 0.074% * 19.0557% (0.08 0.02 0.02) = 0.062% Distance limit 5.50 A violated in 20 structures by 2.50 A, eliminated. Peak unassigned. Peak 3308 (4.00, 0.69, 14.32 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 0.011, residual support = 0.011: HA LYS+ 44 - QD1 ILE 19 6.68 +/- 0.73 22.093% * 17.0764% (0.61 0.02 0.02) = 55.030% kept T HA LYS+ 44 - QD1 ILE 68 5.40 +/- 0.39 64.638% * 3.4830% (0.12 0.02 1.56) = 32.840% HB THR 95 - QD1 ILE 19 10.17 +/- 1.26 2.356% * 14.3067% (0.51 0.02 0.02) = 4.917% HB THR 39 - QD1 ILE 19 11.01 +/- 0.96 1.250% * 16.7890% (0.60 0.02 0.02) = 3.062% HB THR 38 - QD1 ILE 19 10.07 +/- 1.24 1.905% * 4.2709% (0.15 0.02 0.02) = 1.187% HB THR 39 - QD1 ILE 68 9.75 +/- 0.68 2.004% * 3.4244% (0.12 0.02 0.02) = 1.001% HB THR 95 - QD1 ILE 68 10.35 +/- 1.29 2.179% * 2.9181% (0.10 0.02 0.02) = 0.928% HB THR 38 - QD1 ILE 68 9.60 +/- 1.53 2.936% * 0.8711% (0.03 0.02 0.02) = 0.373% HB3 SER 77 - QD1 ILE 19 16.34 +/- 1.87 0.118% * 16.3092% (0.58 0.02 0.02) = 0.280% HB3 SER 77 - QD1 ILE 68 14.01 +/- 2.10 0.381% * 3.3265% (0.12 0.02 0.02) = 0.185% HA1 GLY 92 - QD1 ILE 19 16.68 +/- 1.08 0.082% * 14.3067% (0.51 0.02 0.02) = 0.172% HA1 GLY 92 - QD1 ILE 68 17.71 +/- 1.14 0.057% * 2.9181% (0.10 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 19 structures by 1.18 A, eliminated. Peak unassigned. Peak 3309 (0.69, 0.69, 14.32 ppm): 1 diagonal assignment: QD1 ILE 19 - QD1 ILE 19 (0.60) kept Peak 3310 (2.94, 0.80, 12.73 ppm): 3 chemical-shift based assignments, quality = 0.449, support = 0.0171, residual support = 0.0171: HG3 MET 97 - QD1 ILE 100 10.17 +/- 1.43 83.835% * 36.0184% (0.53 0.02 0.02) = 85.336% kept HA1 GLY 58 - QD1 ILE 100 16.21 +/- 3.06 12.721% * 32.1779% (0.47 0.02 0.02) = 11.568% HE3 LYS+ 60 - QD1 ILE 100 20.06 +/- 3.66 3.444% * 31.8038% (0.46 0.02 0.02) = 3.096% Distance limit 5.50 A violated in 20 structures by 4.67 A, eliminated. Peak unassigned. Peak 3311 (0.83, 3.28, 50.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3312 (0.84, 1.88, 50.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3313 (1.97, 3.61, 50.61 ppm): 9 chemical-shift based assignments, quality = 0.335, support = 2.44, residual support = 23.3: O HG3 PRO 104 - HD2 PRO 104 2.41 +/- 0.23 96.872% * 96.4498% (0.33 2.44 23.32) = 99.987% kept HB VAL 122 - HD2 PRO 104 6.79 +/- 2.13 1.747% * 0.5800% (0.25 0.02 0.20) = 0.011% HB2 GLU- 75 - HD2 PRO 104 8.71 +/- 2.39 1.341% * 0.1233% (0.05 0.02 0.02) = 0.002% HB VAL 73 - HD2 PRO 104 12.93 +/- 2.56 0.013% * 0.7988% (0.34 0.02 0.02) = 0.000% HG3 PRO 116 - HD2 PRO 104 13.29 +/- 2.56 0.010% * 0.4845% (0.20 0.02 0.02) = 0.000% HB3 GLU- 109 - HD2 PRO 104 12.26 +/- 1.16 0.008% * 0.6105% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 108 - HD2 PRO 104 12.09 +/- 1.71 0.008% * 0.4845% (0.20 0.02 0.02) = 0.000% HG3 PRO 31 - HD2 PRO 104 17.74 +/- 1.20 0.001% * 0.2465% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 55 - HD2 PRO 104 33.56 +/- 2.12 0.000% * 0.2221% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3314 (3.60, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3315 (2.22, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3316 (2.23, 1.75, 47.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3317 (2.80, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3318 (0.73, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3319 (0.55, 1.74, 47.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3320 (0.74, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3321 (0.55, 1.86, 47.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3322 (1.77, 1.86, 47.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3323 (0.46, 1.47, 46.84 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 1.61, residual support = 22.4: QG2 ILE 68 - HB3 LEU 67 5.13 +/- 0.37 46.760% * 64.3935% (0.41 2.35 32.71) = 68.506% kept QD2 LEU 43 - HB3 LEU 67 5.56 +/- 1.49 39.252% * 35.0770% (0.31 1.67 1.49) = 31.325% T QD2 LEU 74 - HB3 LEU 67 6.56 +/- 0.85 13.988% * 0.5295% (0.39 0.02 0.02) = 0.169% Distance limit 5.50 A violated in 3 structures by 0.03 A, kept. Peak 3324 (0.46, 1.21, 46.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3325 (5.58, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3326 (5.58, 1.47, 46.81 ppm): 1 chemical-shift based assignment, quality = 0.0557, support = 4.61, residual support = 51.7: O HA LEU 67 - HB3 LEU 67 2.45 +/- 0.15 100.000% *100.0000% (0.06 4.61 51.68) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3327 (1.39, 2.13, 45.41 ppm): 9 chemical-shift based assignments, quality = 0.364, support = 0.749, residual support = 1.46: HD3 LYS+ 20 - HB2 ASP- 28 5.43 +/- 0.43 90.237% * 90.4770% (0.36 0.75 1.46) = 99.905% kept HB3 LYS+ 20 - HB2 ASP- 28 8.47 +/- 0.76 8.884% * 0.7480% (0.11 0.02 1.46) = 0.081% QB ALA 42 - HB2 ASP- 28 14.43 +/- 1.18 0.366% * 1.1060% (0.17 0.02 0.02) = 0.005% QG2 THR 39 - HB2 ASP- 28 16.82 +/- 1.35 0.145% * 2.2471% (0.34 0.02 0.02) = 0.004% QG2 THR 38 - HB2 ASP- 28 14.97 +/- 0.96 0.233% * 0.9177% (0.14 0.02 0.02) = 0.003% HG2 LYS+ 78 - HB2 ASP- 28 25.04 +/- 5.17 0.027% * 1.7404% (0.26 0.02 0.02) = 0.001% HG LEU 74 - HB2 ASP- 28 20.57 +/- 1.57 0.035% * 1.2473% (0.19 0.02 0.02) = 0.001% QB ALA 37 - HB2 ASP- 28 20.88 +/- 1.94 0.042% * 0.9177% (0.14 0.02 0.02) = 0.000% QB ALA 91 - HB2 ASP- 28 22.69 +/- 2.85 0.031% * 0.5989% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.11 A, kept. Peak 3328 (1.02, 2.13, 45.41 ppm): 4 chemical-shift based assignments, quality = 0.171, support = 0.0187, residual support = 1.36: HG3 LYS+ 20 - HB2 ASP- 28 7.23 +/- 0.65 96.965% * 13.6731% (0.18 0.02 1.46) = 93.650% kept QG1 VAL 99 - HB2 ASP- 28 14.07 +/- 1.66 2.566% * 29.8939% (0.40 0.02 0.02) = 5.418% HG13 ILE 100 - HB2 ASP- 28 21.54 +/- 2.75 0.224% * 29.8939% (0.40 0.02 0.02) = 0.474% HG LEU 74 - HB2 ASP- 28 20.57 +/- 1.57 0.245% * 26.5392% (0.35 0.02 0.02) = 0.459% Distance limit 5.50 A violated in 20 structures by 1.73 A, eliminated. Peak unassigned. Peak 3329 (1.39, 2.38, 45.41 ppm): 9 chemical-shift based assignments, quality = 0.362, support = 0.749, residual support = 1.46: HD3 LYS+ 20 - HB3 ASP- 28 5.35 +/- 0.52 90.260% * 90.4770% (0.36 0.75 1.46) = 99.905% kept HB3 LYS+ 20 - HB3 ASP- 28 8.30 +/- 0.77 8.638% * 0.7480% (0.11 0.02 1.46) = 0.079% QB ALA 42 - HB3 ASP- 28 13.50 +/- 0.87 0.432% * 1.1060% (0.17 0.02 0.02) = 0.006% QG2 THR 39 - HB3 ASP- 28 15.91 +/- 0.88 0.161% * 2.2471% (0.34 0.02 0.02) = 0.004% QG2 THR 38 - HB3 ASP- 28 13.94 +/- 0.91 0.356% * 0.9177% (0.14 0.02 0.02) = 0.004% HG2 LYS+ 78 - HB3 ASP- 28 24.91 +/- 5.00 0.030% * 1.7404% (0.26 0.02 0.02) = 0.001% HG LEU 74 - HB3 ASP- 28 20.16 +/- 1.30 0.039% * 1.2473% (0.19 0.02 0.02) = 0.001% QB ALA 37 - HB3 ASP- 28 19.81 +/- 1.62 0.051% * 0.9177% (0.14 0.02 0.02) = 0.001% QB ALA 91 - HB3 ASP- 28 22.55 +/- 2.76 0.033% * 0.5989% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.09 A, kept. Peak 3330 (1.02, 2.38, 45.41 ppm): 4 chemical-shift based assignments, quality = 0.266, support = 0.0192, residual support = 1.4: HG3 LYS+ 20 - HB3 ASP- 28 7.22 +/- 0.66 96.552% * 20.2903% (0.28 0.02 1.46) = 95.772% kept QG1 VAL 99 - HB3 ASP- 28 13.76 +/- 1.56 2.936% * 24.6727% (0.34 0.02 0.02) = 3.541% HG13 ILE 100 - HB3 ASP- 28 21.14 +/- 2.52 0.245% * 28.9537% (0.40 0.02 0.02) = 0.346% HG LEU 74 - HB3 ASP- 28 20.16 +/- 1.30 0.267% * 26.0832% (0.36 0.02 0.02) = 0.341% Distance limit 5.50 A violated in 20 structures by 1.72 A, eliminated. Peak unassigned. Peak 3331 (0.68, 3.46, 45.57 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG LEU 67 - HA1 GLY 71 8.49 +/- 1.04 49.106% * 10.3744% (0.29 0.02 0.02) = 49.656% QG1 VAL 62 - HA1 GLY 71 12.66 +/- 2.46 9.356% * 15.0695% (0.42 0.02 0.02) = 13.742% QD1 ILE 19 - HA1 GLY 71 11.92 +/- 1.35 7.260% * 18.6530% (0.52 0.02 0.02) = 13.200% QG2 ILE 101 - HA1 GLY 71 9.79 +/- 1.66 26.769% * 4.3901% (0.12 0.02 0.02) = 11.454% HG12 ILE 19 - HA1 GLY 71 13.65 +/- 1.95 3.787% * 19.5442% (0.54 0.02 0.02) = 7.213% QG2 VAL 94 - HA1 GLY 71 15.47 +/- 2.63 2.212% * 19.3282% (0.54 0.02 0.02) = 4.167% QG2 ILE 48 - HA1 GLY 71 15.29 +/- 1.22 1.325% * 3.0425% (0.08 0.02 0.02) = 0.393% HG2 PRO 59 - HA1 GLY 71 22.90 +/- 3.44 0.187% * 9.5981% (0.27 0.02 0.02) = 0.175% Peak unassigned. Peak 3332 (3.53, 3.53, 45.27 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3333 (1.60, 1.16, 41.76 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 LEU 67 - HB ILE 68 5.87 +/- 0.22 66.856% * 2.7448% (0.05 0.02 32.71) = 36.136% HB3 LYS+ 32 - HB ILE 68 8.33 +/- 0.56 8.770% * 14.8587% (0.27 0.02 0.02) = 25.662% HD3 LYS+ 32 - HB ILE 68 8.72 +/- 0.79 7.312% * 17.1678% (0.31 0.02 0.02) = 24.720% HB ILE 19 - HB ILE 68 8.05 +/- 0.58 10.896% * 3.5204% (0.06 0.02 1.90) = 7.554% HB3 LEU 17 - HB ILE 68 14.01 +/- 2.49 0.706% * 15.9538% (0.29 0.02 0.02) = 2.219% HB ILE 100 - HB ILE 68 10.48 +/- 1.53 2.980% * 2.7448% (0.05 0.02 0.02) = 1.611% HG12 ILE 101 - HB ILE 68 12.54 +/- 2.04 1.189% * 2.7448% (0.05 0.02 0.02) = 0.643% HG LEU 17 - HB ILE 68 13.93 +/- 2.34 0.703% * 3.1154% (0.06 0.02 0.02) = 0.431% HG2 LYS+ 110 - HB ILE 68 20.35 +/- 3.78 0.126% * 12.9176% (0.23 0.02 0.02) = 0.322% HG3 LYS+ 110 - HB ILE 68 20.21 +/- 3.65 0.117% * 13.5950% (0.24 0.02 0.02) = 0.312% HG3 LYS+ 78 - HB ILE 68 17.30 +/- 3.01 0.229% * 6.6765% (0.12 0.02 0.02) = 0.301% HG3 LYS+ 60 - HB ILE 68 17.69 +/- 1.79 0.113% * 3.9605% (0.07 0.02 0.02) = 0.089% Peak unassigned. Peak 3334 (0.46, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3335 (-0.04, 1.29, 41.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3336 (6.90, 1.92, 41.19 ppm): 2 chemical-shift based assignments, quality = 0.499, support = 4.96, residual support = 40.9: QD PHE 21 - HB ILE 29 3.92 +/- 0.57 99.998% * 99.7336% (0.50 4.96 40.90) = 100.000% kept HD21 ASN 119 - HB ILE 29 28.38 +/- 3.40 0.002% * 0.2664% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3337 (5.29, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3338 (5.29, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3339 (7.43, 2.28, 37.56 ppm): 2 chemical-shift based assignments, quality = 0.057, support = 3.91, residual support = 10.5: HN GLU- 64 - HG3 GLU- 64 2.56 +/- 0.53 99.731% * 97.5638% (0.06 3.91 10.48) = 99.993% kept HN THR 61 - HG3 GLU- 64 7.11 +/- 1.46 0.269% * 2.4362% (0.28 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3340 (7.42, 2.02, 31.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3341 (8.09, 1.96, 31.75 ppm): 5 chemical-shift based assignments, quality = 0.444, support = 0.0105, residual support = 0.0105: HN VAL 122 - HB VAL 73 18.20 +/- 3.81 40.014% * 33.2651% (0.85 0.02 0.02) = 52.401% kept HN LYS+ 110 - HB VAL 73 20.56 +/- 2.85 22.562% * 25.0297% (0.64 0.02 0.02) = 22.232% HN CYS 121 - HB VAL 73 20.46 +/- 3.81 20.258% * 25.0297% (0.64 0.02 0.02) = 19.961% HN SER 88 - HB VAL 73 24.53 +/- 3.73 7.322% * 10.6388% (0.27 0.02 0.02) = 3.067% HN GLY 26 - HB VAL 73 24.13 +/- 1.50 9.844% * 6.0366% (0.15 0.02 0.02) = 2.339% Distance limit 5.50 A violated in 20 structures by 12.70 A, eliminated. Peak unassigned. Peak 3342 (4.24, 2.02, 30.22 ppm): 12 chemical-shift based assignments, quality = 0.0656, support = 2.61, residual support = 21.1: O T HA GLU- 75 - HB3 GLU- 75 2.53 +/- 0.14 99.986% * 83.5103% (0.07 2.61 21.10) = 100.000% kept T HA GLU- 18 - HB3 GLU- 75 15.46 +/- 2.18 0.003% * 1.9941% (0.20 0.02 0.02) = 0.000% HA LYS+ 110 - HB3 GLU- 75 15.77 +/- 2.97 0.005% * 1.1190% (0.11 0.02 0.02) = 0.000% T HA LYS+ 108 - HB3 GLU- 75 17.84 +/- 2.63 0.002% * 1.9941% (0.20 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 GLU- 75 17.30 +/- 2.58 0.002% * 1.3943% (0.14 0.02 0.02) = 0.000% HA ALA 42 - HB3 GLU- 75 19.73 +/- 1.02 0.001% * 1.2095% (0.12 0.02 0.02) = 0.000% T HA PRO 59 - HB3 GLU- 75 23.91 +/- 3.01 0.000% * 2.0617% (0.21 0.02 0.02) = 0.000% T HA LYS+ 44 - HB3 GLU- 75 16.92 +/- 1.30 0.001% * 0.3309% (0.03 0.02 0.02) = 0.000% T HA SER 49 - HB3 GLU- 75 24.99 +/- 1.77 0.000% * 2.0617% (0.21 0.02 0.02) = 0.000% T HA GLU- 56 - HB3 GLU- 75 25.60 +/- 2.59 0.000% * 1.1190% (0.11 0.02 0.02) = 0.000% HB3 SER 49 - HB3 GLU- 75 25.27 +/- 1.80 0.000% * 1.0307% (0.11 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 75 29.94 +/- 2.53 0.000% * 2.1747% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3343 (4.37, 4.36, 72.92 ppm): 10 chemical-shift based assignments, quality = 0.218, support = 0.016, residual support = 9.08: HA LYS+ 60 - HB THR 61 5.97 +/- 0.44 77.527% * 13.3912% (0.27 0.02 11.34) = 80.013% kept HA ASN 57 - HB THR 61 9.50 +/- 2.31 12.915% * 12.7806% (0.26 0.02 0.02) = 12.722% T HA2 GLY 26 - HB THR 61 12.04 +/- 3.69 6.011% * 11.2851% (0.23 0.02 0.02) = 5.228% T HA1 GLY 26 - HB THR 61 12.55 +/- 3.62 2.935% * 6.5764% (0.13 0.02 0.02) = 1.488% HA THR 38 - HB THR 61 18.37 +/- 2.38 0.234% * 13.4808% (0.27 0.02 0.02) = 0.244% HA TRP 51 - HB THR 61 15.61 +/- 2.41 0.278% * 10.3253% (0.21 0.02 0.02) = 0.221% HA ALA 37 - HB THR 61 21.42 +/- 2.51 0.078% * 13.0388% (0.27 0.02 0.02) = 0.078% HA THR 95 - HB THR 61 24.89 +/- 2.31 0.017% * 3.7565% (0.08 0.02 0.02) = 0.005% HA LYS+ 117 - HB THR 61 35.71 +/- 3.47 0.002% * 9.8108% (0.20 0.02 0.02) = 0.002% HA SER 88 - HB THR 61 34.97 +/- 3.73 0.003% * 5.5544% (0.11 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 17 structures by 0.53 A, eliminated. Peak unassigned. Peak 3344 (4.72, 4.36, 72.92 ppm): 3 chemical-shift based assignments, quality = 0.0425, support = 3.35, residual support = 22.4: O HA THR 61 - HB THR 61 2.68 +/- 0.23 99.995% * 93.1719% (0.04 3.35 22.39) = 100.000% kept HA2 GLY 30 - HB THR 61 17.35 +/- 2.63 0.003% * 3.5959% (0.27 0.02 0.02) = 0.000% HA PRO 31 - HB THR 61 16.52 +/- 1.67 0.003% * 3.2321% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3345 (8.77, 4.36, 72.92 ppm): 4 chemical-shift based assignments, quality = 0.189, support = 5.2, residual support = 28.3: HN VAL 62 - HB THR 61 3.21 +/- 0.57 99.984% * 98.7843% (0.19 5.20 28.29) = 100.000% kept HN SER 69 - HB THR 61 15.84 +/- 1.72 0.012% * 0.3132% (0.16 0.02 0.02) = 0.000% HN PHE 34 - HB THR 61 20.04 +/- 1.55 0.003% * 0.4798% (0.24 0.02 0.02) = 0.000% HN THR 95 - HB THR 61 26.29 +/- 2.39 0.001% * 0.4227% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3346 (1.46, 0.39, 29.23 ppm): Eliminated by volume filter. No tentative assignment possible. 14 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 LEU 67 - HG12 ILE 48 11.03 +/- 1.90 13.107% * 20.1705% (0.79 0.02 0.02) = 35.248% HB3 LEU 67 - HG13 ILE 48 11.51 +/- 1.81 9.506% * 13.4364% (0.53 0.02 0.02) = 17.029% HG3 LYS+ 55 - HG12 ILE 48 9.59 +/- 1.69 24.651% * 4.2291% (0.17 0.02 0.02) = 13.900% HB3 LYS+ 60 - HG12 ILE 48 10.72 +/- 0.79 9.839% * 8.2372% (0.32 0.02 0.02) = 10.805% HB3 LYS+ 60 - HG13 ILE 48 10.17 +/- 0.68 13.250% * 5.4872% (0.22 0.02 0.02) = 9.694% HG3 LYS+ 55 - HG13 ILE 48 9.38 +/- 1.35 24.040% * 2.8172% (0.11 0.02 0.02) = 9.030% QB ALA 70 - HG12 ILE 48 14.58 +/- 2.41 2.596% * 6.7142% (0.26 0.02 0.02) = 2.324% QB ALA 70 - HG13 ILE 48 14.97 +/- 2.05 1.801% * 4.4726% (0.18 0.02 0.02) = 1.074% HG LEU 74 - HG12 ILE 48 18.23 +/- 1.87 0.548% * 7.0141% (0.28 0.02 0.02) = 0.512% HG LEU 74 - HG13 ILE 48 18.68 +/- 1.83 0.465% * 4.6724% (0.18 0.02 0.02) = 0.290% HD3 LYS+ 113 - HG12 ILE 48 23.80 +/- 2.15 0.097% * 3.7260% (0.15 0.02 0.02) = 0.048% HD3 LYS+ 113 - HG13 ILE 48 24.16 +/- 1.88 0.083% * 2.4820% (0.10 0.02 0.02) = 0.027% HG LEU 90 - HG12 ILE 48 34.87 +/- 2.53 0.008% * 9.9277% (0.39 0.02 0.02) = 0.011% HG LEU 90 - HG13 ILE 48 35.28 +/- 3.00 0.008% * 6.6133% (0.26 0.02 0.02) = 0.007% Peak unassigned. Peak 3347 (3.04, 3.04, 29.47 ppm): 1 diagonal assignment: HB2 TRP 51 - HB2 TRP 51 (0.57) kept Peak 3348 (2.15, 3.08, 67.42 ppm): 8 chemical-shift based assignments, quality = 0.444, support = 4.31, residual support = 40.1: O HB VAL 47 - HA VAL 47 2.79 +/- 0.26 99.797% * 97.5810% (0.44 4.31 40.05) = 99.999% kept HB2 ASP- 28 - HA VAL 47 9.04 +/- 1.00 0.140% * 0.4526% (0.44 0.02 0.02) = 0.001% HA1 GLY 58 - HA VAL 47 9.88 +/- 0.80 0.062% * 0.1385% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 78 - HA VAL 47 23.85 +/- 3.53 0.001% * 0.5602% (0.55 0.02 0.02) = 0.000% HB3 GLU- 75 - HA VAL 47 22.05 +/- 1.75 0.000% * 0.3814% (0.37 0.02 0.02) = 0.000% HG3 GLN 102 - HA VAL 47 25.77 +/- 2.15 0.000% * 0.5347% (0.52 0.02 0.02) = 0.000% HG2 PRO 104 - HA VAL 47 23.23 +/- 1.76 0.000% * 0.2751% (0.27 0.02 0.02) = 0.000% HG2 GLN 102 - HA VAL 47 24.98 +/- 2.22 0.000% * 0.0765% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3349 (0.94, 3.44, 66.58 ppm): 10 chemical-shift based assignments, quality = 0.824, support = 3.42, residual support = 44.7: O QG2 VAL 62 - HA VAL 62 2.44 +/- 0.33 98.982% * 95.7151% (0.82 3.42 44.67) = 99.995% kept HG3 LYS+ 63 - HA VAL 62 6.79 +/- 0.94 0.706% * 0.4631% (0.68 0.02 33.13) = 0.003% QG2 ILE 29 - HA VAL 62 8.10 +/- 0.80 0.109% * 0.5256% (0.77 0.02 0.02) = 0.001% QG2 VAL 99 - HA VAL 62 11.48 +/- 3.00 0.145% * 0.3188% (0.47 0.02 0.02) = 0.000% HG12 ILE 29 - HA VAL 62 10.24 +/- 1.28 0.030% * 0.5732% (0.84 0.02 0.02) = 0.000% HG12 ILE 68 - HA VAL 62 11.53 +/- 1.68 0.016% * 0.5256% (0.77 0.02 0.02) = 0.000% HG LEU 74 - HA VAL 62 14.58 +/- 3.03 0.006% * 0.4049% (0.60 0.02 0.02) = 0.000% QG2 VAL 73 - HA VAL 62 14.42 +/- 2.12 0.004% * 0.2949% (0.43 0.02 0.02) = 0.000% QD1 LEU 17 - HA VAL 62 19.13 +/- 1.89 0.001% * 0.5848% (0.86 0.02 0.02) = 0.000% QG1 VAL 105 - HA VAL 62 21.15 +/- 3.79 0.000% * 0.5939% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3350 (0.90, 0.89, 25.09 ppm): 26 chemical-shift based assignments, quality = 0.13, support = 0.0101, residual support = 0.0101: QG2 VAL 87 - QD1 LEU 90 6.63 +/- 1.92 30.371% * 6.6759% (0.26 0.02 0.02) = 50.739% kept QG2 VAL 87 - QD1 LEU 17 6.37 +/- 1.31 30.808% * 2.7646% (0.11 0.02 0.02) = 21.314% QG1 VAL 80 - QD1 LEU 17 7.77 +/- 1.81 17.719% * 2.9421% (0.11 0.02 0.02) = 13.046% QG2 VAL 105 - QD1 LEU 17 9.75 +/- 1.74 3.317% * 3.0758% (0.12 0.02 0.02) = 2.553% QG2 VAL 105 - QD1 LEU 90 12.65 +/- 2.60 1.326% * 7.4274% (0.28 0.02 0.02) = 2.464% QG1 VAL 122 - QD1 LEU 17 9.77 +/- 2.20 3.062% * 2.5521% (0.10 0.02 0.02) = 1.956% HG13 ILE 68 - QD1 LEU 17 10.87 +/- 1.81 2.228% * 2.6621% (0.10 0.02 0.02) = 1.484% QG1 VAL 122 - QD1 LEU 90 11.65 +/- 2.01 0.929% * 6.1627% (0.24 0.02 0.02) = 1.433% QG2 VAL 122 - QD1 LEU 90 11.38 +/- 2.20 2.052% * 2.3754% (0.09 0.02 0.02) = 1.220% QG2 VAL 122 - QD1 LEU 17 9.53 +/- 2.37 3.738% * 0.9837% (0.04 0.02 0.02) = 0.920% QG1 VAL 40 - QD1 LEU 17 12.23 +/- 2.39 1.416% * 1.8044% (0.07 0.02 0.02) = 0.639% QG1 VAL 47 - QD1 LEU 17 12.55 +/- 1.34 0.636% * 3.0149% (0.12 0.02 0.02) = 0.480% QG1 VAL 80 - QD1 LEU 90 13.40 +/- 2.10 0.252% * 7.1045% (0.27 0.02 0.02) = 0.448% QG2 VAL 125 - QD1 LEU 90 15.40 +/- 3.20 0.287% * 4.6680% (0.18 0.02 0.02) = 0.335% QD1 LEU 67 - QD1 LEU 17 13.24 +/- 1.28 0.314% * 2.8583% (0.11 0.02 0.02) = 0.224% HG LEU 74 - QD1 LEU 17 12.29 +/- 1.59 0.498% * 1.7454% (0.07 0.02 0.02) = 0.217% QG2 VAL 47 - QD1 LEU 17 12.98 +/- 1.15 0.396% * 2.0618% (0.08 0.02 0.02) = 0.204% QG2 VAL 73 - QD1 LEU 17 13.44 +/- 2.16 0.358% * 0.8861% (0.03 0.02 0.02) = 0.079% QG2 VAL 125 - QD1 LEU 17 15.24 +/- 2.55 0.153% * 1.9331% (0.07 0.02 0.02) = 0.074% QG1 VAL 40 - QD1 LEU 90 20.12 +/- 2.87 0.032% * 4.3573% (0.17 0.02 0.02) = 0.035% QG1 VAL 47 - QD1 LEU 90 20.79 +/- 1.80 0.017% * 7.2803% (0.28 0.02 0.02) = 0.031% HG13 ILE 68 - QD1 LEU 90 21.01 +/- 2.31 0.017% * 6.4284% (0.25 0.02 0.02) = 0.027% QD1 LEU 67 - QD1 LEU 90 21.45 +/- 2.19 0.014% * 6.9022% (0.26 0.02 0.02) = 0.024% QG2 VAL 47 - QD1 LEU 90 21.19 +/- 2.15 0.016% * 4.9787% (0.19 0.02 0.02) = 0.020% HG LEU 74 - QD1 LEU 90 21.31 +/- 2.46 0.016% * 4.2148% (0.16 0.02 0.02) = 0.017% QG2 VAL 73 - QD1 LEU 90 20.17 +/- 3.05 0.029% * 2.1398% (0.08 0.02 0.02) = 0.016% Distance limit 3.36 A violated in 18 structures by 3.31 A, eliminated. Peak unassigned. Peak 3351 (0.93, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3352 (4.99, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3353 (8.81, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3354 (8.81, 3.54, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3355 (7.32, 3.43, 65.81 ppm): 14 chemical-shift based assignments, quality = 0.0296, support = 6.36, residual support = 135.5: O HN ILE 48 - HA ILE 48 2.77 +/- 0.05 84.860% * 79.0559% (0.03 6.38 135.80) = 99.765% kept HZ2 TRP 51 - HA ILE 48 4.37 +/- 1.07 13.002% * 1.0031% (0.12 0.02 2.89) = 0.194% HN VAL 47 - HA ILE 48 5.19 +/- 0.10 1.974% * 1.2089% (0.14 0.02 20.13) = 0.035% HN ARG+ 84 - HB2 SER 69 11.64 +/- 2.91 0.080% * 2.4583% (0.29 0.02 0.02) = 0.003% QD PHE 34 - HB2 SER 69 11.16 +/- 0.90 0.023% * 2.5758% (0.31 0.02 0.02) = 0.001% QE PHE 34 - HB2 SER 69 11.37 +/- 0.95 0.020% * 2.0809% (0.25 0.02 0.02) = 0.001% HZ PHE 34 - HB2 SER 69 13.23 +/- 1.29 0.009% * 2.0809% (0.25 0.02 0.02) = 0.000% HN VAL 47 - HB2 SER 69 14.29 +/- 0.77 0.005% * 2.5080% (0.30 0.02 0.02) = 0.000% QE PHE 34 - HA ILE 48 12.65 +/- 1.04 0.010% * 1.0031% (0.12 0.02 0.02) = 0.000% HZ PHE 34 - HA ILE 48 13.81 +/- 1.51 0.007% * 1.0031% (0.12 0.02 0.02) = 0.000% QD PHE 34 - HA ILE 48 14.26 +/- 0.75 0.005% * 1.2416% (0.15 0.02 0.02) = 0.000% HN ILE 48 - HB2 SER 69 15.62 +/- 0.87 0.003% * 0.5143% (0.06 0.02 0.02) = 0.000% HZ2 TRP 51 - HB2 SER 69 20.01 +/- 1.29 0.001% * 2.0809% (0.25 0.02 0.02) = 0.000% HN ARG+ 84 - HA ILE 48 22.19 +/- 2.36 0.000% * 1.1850% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3356 (3.43, 3.43, 65.81 ppm): 2 diagonal assignments: HB2 SER 69 - HB2 SER 69 (0.30) kept HA ILE 48 - HA ILE 48 (0.03) Peak 3357 (8.75, 3.44, 66.51 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 4.11, residual support = 44.7: O HN VAL 62 - HA VAL 62 2.78 +/- 0.10 99.904% * 98.8951% (0.87 4.11 44.67) = 100.000% kept HN GLU- 56 - HA VAL 62 10.45 +/- 2.08 0.089% * 0.3470% (0.62 0.02 0.02) = 0.000% HN ILE 101 - HA VAL 62 17.00 +/- 3.82 0.006% * 0.3684% (0.66 0.02 0.02) = 0.000% HN PHE 34 - HA VAL 62 18.21 +/- 0.96 0.001% * 0.3895% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3358 (0.56, 1.63, 27.60 ppm): 6 chemical-shift based assignments, quality = 0.473, support = 2.16, residual support = 21.0: O T QD1 ILE 101 - HG12 ILE 101 2.14 +/- 0.02 23.053% * 83.6746% (0.77 3.52 34.19) = 61.283% kept O HG13 ILE 101 - HG12 ILE 101 1.75 +/- 0.00 76.912% * 15.8447% (0.19 2.65 34.19) = 38.717% T QD1 ILE 101 - HG3 ARG+ 84 9.76 +/- 2.86 0.032% * 0.2778% (0.45 0.02 0.02) = 0.000% HG13 ILE 101 - HG3 ARG+ 84 12.44 +/- 3.48 0.003% * 0.0699% (0.11 0.02 0.02) = 0.000% T QD1 LEU 23 - HG12 ILE 101 15.80 +/- 2.09 0.000% * 0.0839% (0.14 0.02 0.02) = 0.000% T QD1 LEU 23 - HG3 ARG+ 84 17.86 +/- 3.23 0.000% * 0.0491% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3359 (8.01, 3.84, 64.57 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ILE 19 - HB2 SER 85 11.34 +/- 2.73 58.036% * 8.3216% (0.08 0.02 0.02) = 43.968% HN LYS+ 111 - HB2 SER 85 13.80 +/- 2.85 24.849% * 18.5202% (0.17 0.02 0.02) = 41.897% HN LYS+ 111 - HB3 SER 88 19.02 +/- 2.65 5.276% * 10.9716% (0.10 0.02 0.02) = 5.270% HN MET 126 - HB2 SER 85 23.73 +/- 4.44 2.319% * 14.1851% (0.13 0.02 0.02) = 2.994% HN ILE 19 - HB3 SER 88 17.93 +/- 1.97 5.063% * 4.9299% (0.04 0.02 0.02) = 2.272% HN SER 27 - HB2 SER 85 24.15 +/- 1.83 0.914% * 18.5202% (0.17 0.02 0.02) = 1.542% HN MET 126 - HB3 SER 88 25.45 +/- 4.98 1.771% * 8.4035% (0.08 0.02 0.02) = 1.355% HN LEU 43 - HB2 SER 85 21.39 +/- 3.38 1.270% * 3.2507% (0.03 0.02 0.02) = 0.376% HN SER 27 - HB3 SER 88 30.62 +/- 3.88 0.288% * 10.9716% (0.10 0.02 0.02) = 0.288% HN LEU 43 - HB3 SER 88 28.76 +/- 3.13 0.215% * 1.9257% (0.02 0.02 0.02) = 0.038% Peak unassigned. Peak 3360 (8.01, 3.71, 64.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3361 (0.11, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3362 (0.89, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3363 (2.14, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3364 (3.08, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3365 (3.52, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3366 (6.87, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3367 (7.33, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3368 (7.06, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3369 (7.51, 0.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3370 (0.59, 0.59, 22.78 ppm): 1 diagonal assignment: QD1 LEU 23 - QD1 LEU 23 (0.66) kept Peak 3371 (0.94, 0.59, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.526, support = 0.667, residual support = 4.72: HG12 ILE 29 - QD1 LEU 23 4.84 +/- 0.67 17.781% * 75.3794% (0.72 0.91 6.46) = 73.187% kept QG2 ILE 29 - QD1 LEU 23 4.47 +/- 0.67 28.364% * 14.1711% (0.71 0.17 6.46) = 21.949% QG2 VAL 62 - QD1 LEU 23 3.85 +/- 1.40 52.488% * 1.6585% (0.72 0.02 0.02) = 4.753% HG3 LYS+ 63 - QD1 LEU 23 8.60 +/- 2.10 0.709% * 1.5688% (0.68 0.02 0.02) = 0.061% HG12 ILE 68 - QD1 LEU 23 9.63 +/- 1.08 0.274% * 1.6438% (0.71 0.02 0.02) = 0.025% QG2 VAL 99 - QD1 LEU 23 9.86 +/- 2.01 0.299% * 1.2674% (0.55 0.02 0.02) = 0.021% HG LEU 74 - QD1 LEU 23 13.70 +/- 1.47 0.033% * 1.1366% (0.49 0.02 0.02) = 0.002% QD1 LEU 17 - QD1 LEU 23 15.01 +/- 0.95 0.015% * 1.3280% (0.58 0.02 0.02) = 0.001% QG1 VAL 105 - QD1 LEU 23 17.52 +/- 2.70 0.011% * 1.3853% (0.60 0.02 0.02) = 0.001% QG2 VAL 73 - QD1 LEU 23 14.27 +/- 1.17 0.026% * 0.4611% (0.20 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 4 structures by 0.08 A, kept. Peak 3372 (1.64, 0.59, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.602, support = 2.8, residual support = 50.9: O HG LEU 23 - QD1 LEU 23 2.11 +/- 0.02 99.823% * 96.0144% (0.60 2.80 50.94) = 99.999% kept HB3 ARG+ 22 - QD1 LEU 23 6.64 +/- 0.56 0.121% * 0.5962% (0.52 0.02 5.16) = 0.001% HB2 LEU 67 - QD1 LEU 23 8.92 +/- 1.63 0.045% * 0.6274% (0.55 0.02 0.02) = 0.000% HB ILE 100 - QD1 LEU 23 13.93 +/- 2.62 0.003% * 0.6274% (0.55 0.02 0.02) = 0.000% HB3 MET 97 - QD1 LEU 23 12.85 +/- 0.97 0.002% * 0.5311% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD1 LEU 23 17.66 +/- 5.09 0.002% * 0.3681% (0.32 0.02 0.02) = 0.000% T HG12 ILE 101 - QD1 LEU 23 15.80 +/- 2.09 0.001% * 0.6274% (0.55 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD1 LEU 23 22.04 +/- 4.51 0.001% * 0.1438% (0.13 0.02 0.02) = 0.000% T HG3 ARG+ 84 - QD1 LEU 23 17.86 +/- 3.23 0.001% * 0.3375% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD1 LEU 23 21.91 +/- 4.46 0.001% * 0.1267% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3373 (1.91, 0.59, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.577, support = 3.26, residual support = 50.9: O T HB2 LEU 23 - QD1 LEU 23 2.55 +/- 0.44 94.419% * 94.5403% (0.58 3.26 50.94) = 99.966% kept HB3 GLU- 56 - QD1 LEU 23 7.16 +/- 1.76 2.592% * 0.6054% (0.60 0.02 0.02) = 0.018% T HB ILE 29 - QD1 LEU 23 5.51 +/- 0.67 1.983% * 0.3813% (0.38 0.02 6.46) = 0.008% HB3 GLU- 54 - QD1 LEU 23 7.19 +/- 1.76 0.560% * 0.7105% (0.71 0.02 0.02) = 0.004% HD3 LYS+ 63 - QD1 LEU 23 8.90 +/- 1.78 0.439% * 0.7105% (0.71 0.02 0.02) = 0.003% HB3 GLN 102 - QD1 LEU 23 18.24 +/- 2.70 0.002% * 0.7184% (0.71 0.02 0.02) = 0.000% HG2 GLU- 18 - QD1 LEU 23 15.33 +/- 1.28 0.003% * 0.3250% (0.32 0.02 0.02) = 0.000% HB3 PRO 35 - QD1 LEU 23 20.88 +/- 0.82 0.000% * 0.4979% (0.49 0.02 0.02) = 0.000% HG2 PRO 112 - QD1 LEU 23 19.51 +/- 2.59 0.001% * 0.1614% (0.16 0.02 0.02) = 0.000% HB3 MET 118 - QD1 LEU 23 26.52 +/- 2.38 0.000% * 0.6500% (0.65 0.02 0.02) = 0.000% HB3 CYS 123 - QD1 LEU 23 27.52 +/- 2.90 0.000% * 0.4979% (0.49 0.02 0.02) = 0.000% HB2 PRO 116 - QD1 LEU 23 23.80 +/- 1.59 0.000% * 0.2015% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3374 (2.18, 0.59, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.199, support = 0.0184, residual support = 0.0184: HA1 GLY 58 - QD1 LEU 23 4.35 +/- 0.70 95.142% * 4.7628% (0.22 0.02 0.02) = 92.004% kept HG3 GLU- 54 - QD1 LEU 23 8.46 +/- 1.61 3.522% * 5.9384% (0.27 0.02 0.02) = 4.247% T HB VAL 99 - QD1 LEU 23 11.71 +/- 2.11 1.004% * 14.6061% (0.66 0.02 0.02) = 2.977% HB2 ASP- 82 - QD1 LEU 23 16.25 +/- 3.93 0.170% * 14.1902% (0.65 0.02 0.02) = 0.491% T HG2 GLN 102 - QD1 LEU 23 18.66 +/- 2.76 0.031% * 13.7250% (0.62 0.02 0.02) = 0.085% HB3 GLU- 75 - QD1 LEU 23 16.50 +/- 1.99 0.063% * 4.7758% (0.22 0.02 0.02) = 0.061% HB3 PRO 104 - QD1 LEU 23 19.43 +/- 2.32 0.017% * 15.6826% (0.71 0.02 0.02) = 0.056% HB2 LYS+ 113 - QD1 LEU 23 17.68 +/- 1.51 0.030% * 8.3246% (0.38 0.02 0.02) = 0.051% HG2 PRO 104 - QD1 LEU 23 19.21 +/- 1.49 0.019% * 6.5049% (0.30 0.02 0.02) = 0.025% T HG2 MET 126 - QD1 LEU 23 31.02 +/- 5.62 0.001% * 11.4896% (0.52 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3375 (2.76, 0.59, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.554, support = 0.0165, residual support = 0.0165: HA1 GLY 58 - QD1 LEU 23 4.35 +/- 0.70 59.841% * 35.3284% (0.67 0.02 0.02) = 82.603% kept HB3 ASN 57 - QD1 LEU 23 6.19 +/- 2.21 26.983% * 9.4682% (0.18 0.02 0.02) = 9.982% HB3 PHE 21 - QD1 LEU 23 5.72 +/- 0.81 12.939% * 14.2510% (0.27 0.02 0.02) = 7.205% HE3 LYS+ 20 - QD1 LEU 23 11.19 +/- 0.69 0.232% * 23.0306% (0.44 0.02 0.02) = 0.209% HB3 ASP- 115 - QD1 LEU 23 22.88 +/- 1.92 0.004% * 8.4537% (0.16 0.02 0.02) = 0.001% HB2 ASN 119 - QD1 LEU 23 26.85 +/- 2.43 0.001% * 9.4682% (0.18 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3376 (4.79, 0.59, 22.78 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 113 - QD1 LEU 23 18.41 +/- 1.20 17.387% * 32.7573% (0.66 0.02 0.02) = 45.888% HA MET 97 - QD1 LEU 23 14.46 +/- 1.25 67.492% * 5.4752% (0.11 0.02 0.02) = 29.774% HA ASP- 115 - QD1 LEU 23 22.18 +/- 1.76 6.336% * 20.0903% (0.41 0.02 0.02) = 10.257% HA PRO 116 - QD1 LEU 23 24.27 +/- 1.54 3.551% * 25.7678% (0.52 0.02 0.02) = 7.372% HA GLU- 107 - QD1 LEU 23 23.95 +/- 3.87 5.234% * 15.9093% (0.32 0.02 0.02) = 6.709% Peak unassigned. Peak 3377 (6.72, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.27, support = 3.87, residual support = 33.3: HZ3 TRP 51 - QD1 LEU 23 3.76 +/- 0.53 99.901% * 98.9576% (0.27 3.87 33.31) = 99.999% kept QE TYR 83 - QD1 LEU 23 13.81 +/- 2.19 0.099% * 1.0424% (0.55 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3378 (7.19, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.681, support = 4.97, residual support = 33.3: HH2 TRP 51 - QD1 LEU 23 2.10 +/- 0.38 99.657% * 99.7768% (0.68 4.97 33.31) = 99.999% kept HN TRP 51 - QD1 LEU 23 6.89 +/- 0.75 0.343% * 0.2232% (0.38 0.02 33.31) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3379 (2.93, 0.59, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.452, support = 0.0197, residual support = 0.0197: HA1 GLY 58 - QD1 LEU 23 4.35 +/- 0.70 99.170% * 24.5370% (0.46 0.02 0.02) = 98.737% kept HE3 LYS+ 60 - QD1 LEU 23 11.17 +/- 2.29 0.606% * 37.2285% (0.70 0.02 0.02) = 0.916% HG3 MET 97 - QD1 LEU 23 13.88 +/- 1.47 0.223% * 38.2346% (0.71 0.02 0.02) = 0.347% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3380 (7.35, 0.59, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.379, support = 3.22, residual support = 33.3: HZ2 TRP 51 - QD1 LEU 23 2.90 +/- 0.76 99.910% * 97.9036% (0.38 3.22 33.31) = 100.000% kept QE PHE 34 - QD1 LEU 23 12.50 +/- 0.88 0.040% * 0.6083% (0.38 0.02 0.02) = 0.000% HZ PHE 34 - QD1 LEU 23 13.72 +/- 1.24 0.024% * 0.6083% (0.38 0.02 0.02) = 0.000% QD PHE 34 - QD1 LEU 23 13.78 +/- 0.73 0.021% * 0.1784% (0.11 0.02 0.02) = 0.000% HE22 GLN 102 - QD1 LEU 23 18.32 +/- 2.50 0.005% * 0.7013% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3381 (7.51, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.55, support = 1.84, residual support = 33.3: HE3 TRP 51 - QD1 LEU 23 5.41 +/- 0.28 99.449% * 99.4677% (0.55 1.84 33.31) = 99.997% kept HN ASP- 82 - QD1 LEU 23 17.09 +/- 4.31 0.551% * 0.5323% (0.27 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 5 structures by 0.06 A, kept. Peak 3382 (9.31, 0.59, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.35, support = 3.8, residual support = 50.9: HN LEU 23 - QD1 LEU 23 4.38 +/- 0.28 92.400% * 99.0395% (0.35 3.80 50.94) = 99.920% kept HN ILE 29 - QD1 LEU 23 6.85 +/- 0.71 7.600% * 0.9605% (0.65 0.02 6.46) = 0.080% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3383 (7.56, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3384 (7.33, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3385 (7.91, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3386 (8.24, 0.73, 23.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3387 (1.64, 0.73, 23.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3388 (1.59, 0.85, 23.55 ppm): Eliminated by volume filter. No tentative assignment possible. 20 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 LYS+ 110 - QG1 VAL 122 7.65 +/- 2.35 28.907% * 1.7442% (0.03 0.02 0.02) = 21.816% HB3 LEU 17 - QD2 LEU 90 10.79 +/- 2.16 4.487% * 9.6949% (0.16 0.02 0.02) = 18.824% HG2 LYS+ 110 - QG1 VAL 122 7.79 +/- 2.41 24.667% * 1.5994% (0.03 0.02 0.02) = 17.071% T HG LEU 17 - QD2 LEU 90 10.78 +/- 1.88 3.188% * 6.5713% (0.11 0.02 0.02) = 9.064% HG2 LYS+ 110 - QD2 LEU 90 15.04 +/- 2.90 2.682% * 6.5713% (0.11 0.02 0.02) = 7.625% HB3 LEU 17 - QG1 VAL 122 10.94 +/- 2.43 6.436% * 2.3597% (0.04 0.02 0.02) = 6.571% HG3 LYS+ 78 - QG1 VAL 122 13.37 +/- 5.51 19.897% * 0.6003% (0.01 0.02 0.02) = 5.168% HG3 LYS+ 110 - QD2 LEU 90 15.24 +/- 2.99 1.664% * 7.1662% (0.12 0.02 0.02) = 5.161% HG LEU 17 - QG1 VAL 122 11.00 +/- 2.28 4.983% * 1.5994% (0.03 0.02 0.02) = 3.448% HB ILE 19 - QD2 LEU 90 16.24 +/- 1.81 0.327% * 7.1662% (0.12 0.02 0.02) = 1.015% HB ILE 19 - QG1 VAL 122 14.06 +/- 2.41 1.342% * 1.7442% (0.03 0.02 0.02) = 1.013% HB3 LYS+ 32 - QD2 LEU 90 19.32 +/- 2.53 0.134% * 15.9488% (0.27 0.02 0.02) = 0.925% HD3 LYS+ 32 - QD2 LEU 90 18.82 +/- 2.30 0.174% * 11.6070% (0.20 0.02 0.02) = 0.875% HD3 LYS+ 32 - QG1 VAL 122 17.16 +/- 3.13 0.488% * 2.8251% (0.05 0.02 0.02) = 0.596% HB3 LYS+ 32 - QG1 VAL 122 17.44 +/- 2.72 0.266% * 3.8819% (0.07 0.02 0.02) = 0.447% HG3 LYS+ 78 - QD2 LEU 90 17.99 +/- 3.31 0.314% * 2.4663% (0.04 0.02 0.02) = 0.335% HG3 LYS+ 60 - QG1 VAL 122 28.04 +/- 3.54 0.017% * 1.8937% (0.03 0.02 0.02) = 0.014% HG3 LYS+ 60 - QD2 LEU 90 33.28 +/- 3.28 0.004% * 7.7804% (0.13 0.02 0.02) = 0.012% HD3 LYS+ 60 - QG1 VAL 122 28.88 +/- 4.04 0.020% * 1.3271% (0.02 0.02 0.02) = 0.011% HD3 LYS+ 60 - QD2 LEU 90 33.96 +/- 3.13 0.003% * 5.4524% (0.09 0.02 0.02) = 0.008% Peak unassigned. Peak 3389 (0.85, 0.85, 23.55 ppm): 24 chemical-shift based assignments, quality = 0.141, support = 1.48, residual support = 13.8: O QD1 LEU 90 - QD2 LEU 90 2.03 +/- 0.07 49.810% * 84.2612% (0.14 1.48 13.82) = 99.689% kept T HG3 LYS+ 117 - QD2 LEU 90 5.15 +/- 1.97 2.829% * 2.1217% (0.26 0.02 0.02) = 0.143% O QG2 VAL 122 - QG1 VAL 122 2.05 +/- 0.05 46.227% * 0.1173% (0.01 0.02 32.06) = 0.129% T HG2 LYS+ 117 - QD2 LEU 90 5.52 +/- 1.65 0.730% * 2.1597% (0.27 0.02 0.02) = 0.037% QG1 VAL 94 - QG1 VAL 122 7.36 +/- 2.44 0.265% * 0.1626% (0.02 0.02 0.02) = 0.001% T QG1 VAL 94 - QD2 LEU 90 6.94 +/- 1.00 0.063% * 0.6681% (0.08 0.02 0.02) = 0.001% QG2 VAL 122 - QD2 LEU 90 10.77 +/- 2.23 0.014% * 0.4819% (0.06 0.02 0.02) = 0.000% HB ILE 101 - QG1 VAL 122 10.42 +/- 2.71 0.011% * 0.4725% (0.06 0.02 0.02) = 0.000% T QD2 LEU 17 - QD2 LEU 90 9.20 +/- 1.59 0.010% * 0.3340% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 113 - QD2 LEU 90 12.79 +/- 2.04 0.006% * 0.4819% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 113 - QD2 LEU 90 12.71 +/- 1.77 0.003% * 0.8124% (0.10 0.02 0.02) = 0.000% T HG2 LYS+ 117 - QG1 VAL 122 12.08 +/- 1.95 0.003% * 0.5257% (0.07 0.02 0.02) = 0.000% T HG3 LYS+ 117 - QG1 VAL 122 12.55 +/- 2.03 0.003% * 0.5164% (0.06 0.02 0.02) = 0.000% T QD1 LEU 90 - QG1 VAL 122 11.65 +/- 2.01 0.004% * 0.2772% (0.03 0.02 0.02) = 0.000% T QG2 ILE 100 - QG1 VAL 122 10.69 +/- 1.93 0.005% * 0.2564% (0.03 0.02 0.02) = 0.000% QD2 LEU 17 - QG1 VAL 122 9.50 +/- 1.99 0.013% * 0.0813% (0.01 0.02 0.02) = 0.000% T HG2 LYS+ 113 - QG1 VAL 122 12.72 +/- 2.38 0.002% * 0.1977% (0.02 0.02 0.02) = 0.000% T HG LEU 74 - QG1 VAL 122 12.91 +/- 2.45 0.001% * 0.2175% (0.03 0.02 0.02) = 0.000% HB ILE 101 - QD2 LEU 90 18.56 +/- 2.93 0.000% * 1.9412% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 113 - QG1 VAL 122 12.52 +/- 2.36 0.002% * 0.1173% (0.01 0.02 0.02) = 0.000% QG2 ILE 100 - QD2 LEU 90 17.25 +/- 2.19 0.000% * 1.0536% (0.13 0.02 0.02) = 0.000% T QD1 ILE 29 - QD2 LEU 90 20.19 +/- 2.13 0.000% * 1.4868% (0.18 0.02 0.02) = 0.000% T HG LEU 74 - QD2 LEU 90 20.25 +/- 2.04 0.000% * 0.8936% (0.11 0.02 0.02) = 0.000% QD1 ILE 29 - QG1 VAL 122 18.84 +/- 2.10 0.000% * 0.3619% (0.04 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 3390 (3.81, 0.85, 23.55 ppm): 14 chemical-shift based assignments, quality = 0.123, support = 0.0105, residual support = 1.11: HD3 PRO 116 - QD2 LEU 90 5.83 +/- 0.99 36.308% * 12.9127% (0.23 0.02 2.11) = 52.712% kept HA2 GLY 92 - QD2 LEU 90 6.22 +/- 1.05 30.646% * 10.2254% (0.18 0.02 1.43) = 35.233% HD3 PRO 112 - QG1 VAL 122 6.83 +/- 2.28 27.976% * 3.0264% (0.05 0.02 0.02) = 9.519% HD3 PRO 112 - QD2 LEU 90 11.85 +/- 1.82 0.908% * 12.4340% (0.22 0.02 0.02) = 1.269% HA2 GLY 92 - QG1 VAL 122 10.36 +/- 2.79 2.915% * 2.4888% (0.04 0.02 0.02) = 0.816% HD3 PRO 116 - QG1 VAL 122 11.04 +/- 2.24 1.179% * 3.1429% (0.06 0.02 0.02) = 0.417% HB3 SER 41 - QG1 VAL 122 21.67 +/- 2.39 0.018% * 3.4967% (0.06 0.02 0.02) = 0.007% HB3 SER 41 - QD2 LEU 90 27.46 +/- 2.35 0.004% * 14.3662% (0.26 0.02 0.02) = 0.006% HA GLU- 45 - QD2 LEU 90 27.90 +/- 1.65 0.003% * 14.5914% (0.26 0.02 0.02) = 0.005% HA LYS+ 44 - QD2 LEU 90 24.39 +/- 1.55 0.006% * 6.0776% (0.11 0.02 0.02) = 0.004% HA ILE 48 - QD2 LEU 90 27.32 +/- 2.09 0.003% * 9.8177% (0.18 0.02 0.02) = 0.004% HA LYS+ 44 - QG1 VAL 122 20.65 +/- 2.06 0.020% * 1.4793% (0.03 0.02 0.02) = 0.003% HA GLU- 45 - QG1 VAL 122 24.06 +/- 2.18 0.008% * 3.5515% (0.06 0.02 0.02) = 0.003% HA ILE 48 - QG1 VAL 122 24.97 +/- 2.31 0.007% * 2.3896% (0.04 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 12 structures by 0.56 A, eliminated. Peak unassigned. Peak 3391 (0.58, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.919, support = 3.27, residual support = 50.9: O QD1 LEU 23 - QD2 LEU 23 2.06 +/- 0.06 99.989% * 99.8767% (0.92 3.27 50.94) = 100.000% kept QD1 ILE 101 - QD2 LEU 23 11.07 +/- 1.67 0.011% * 0.1233% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3392 (2.17, 0.29, 23.82 ppm): 10 chemical-shift based assignments, quality = 0.214, support = 0.0164, residual support = 0.0164: HA1 GLY 58 - QD2 LEU 23 5.37 +/- 0.59 89.139% * 5.2332% (0.26 0.02 0.02) = 81.804% kept HB VAL 99 - QD2 LEU 23 9.92 +/- 2.05 8.196% * 8.3483% (0.42 0.02 0.02) = 11.999% HB2 ASP- 82 - QD2 LEU 23 14.63 +/- 3.78 1.403% * 17.1892% (0.86 0.02 0.02) = 4.229% HB3 LYS+ 78 - QD2 LEU 23 16.09 +/- 3.51 0.559% * 5.7473% (0.29 0.02 0.02) = 0.563% HB3 PRO 104 - QD2 LEU 23 17.49 +/- 2.48 0.148% * 14.2306% (0.71 0.02 0.02) = 0.368% HB3 GLU- 75 - QD2 LEU 23 15.09 +/- 1.69 0.249% * 7.7740% (0.39 0.02 0.02) = 0.340% HG2 PRO 104 - QD2 LEU 23 17.29 +/- 1.62 0.112% * 16.6997% (0.83 0.02 0.02) = 0.329% HG2 GLN 102 - QD2 LEU 23 17.27 +/- 2.47 0.106% * 17.6146% (0.88 0.02 0.02) = 0.326% HG3 GLN 102 - QD2 LEU 23 17.99 +/- 2.38 0.083% * 2.5201% (0.13 0.02 0.02) = 0.037% HG2 MET 126 - QD2 LEU 23 29.37 +/- 5.63 0.006% * 4.6431% (0.23 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 10 structures by 0.14 A, eliminated. Peak unassigned. Peak 3393 (2.76, 0.29, 23.82 ppm): 6 chemical-shift based assignments, quality = 0.2, support = 0.0139, residual support = 0.0139: HB3 PHE 21 - QD2 LEU 23 3.44 +/- 0.69 84.937% * 12.0792% (0.29 0.02 0.02) = 69.738% kept HA1 GLY 58 - QD2 LEU 23 5.37 +/- 0.59 10.769% * 36.3184% (0.86 0.02 0.02) = 26.585% HB3 ASN 57 - QD2 LEU 23 7.73 +/- 1.81 4.026% * 12.0792% (0.29 0.02 0.02) = 3.306% HE3 LYS+ 20 - QD2 LEU 23 9.36 +/- 0.71 0.264% * 20.5902% (0.49 0.02 0.02) = 0.370% T HB3 ASP- 115 - QD2 LEU 23 20.85 +/- 1.92 0.002% * 6.8539% (0.16 0.02 0.02) = 0.001% HB2 ASN 119 - QD2 LEU 23 24.78 +/- 2.49 0.001% * 12.0792% (0.29 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3394 (2.91, 0.29, 23.82 ppm): 4 chemical-shift based assignments, quality = 0.601, support = 0.019, residual support = 0.019: HA1 GLY 58 - QD2 LEU 23 5.37 +/- 0.59 94.604% * 28.6051% (0.63 0.02 0.02) = 94.986% kept HB2 HIS+ 98 - QD2 LEU 23 10.78 +/- 1.73 2.800% * 33.6563% (0.74 0.02 0.02) = 3.308% HG3 MET 97 - QD2 LEU 23 11.73 +/- 1.36 1.420% * 17.2797% (0.38 0.02 0.02) = 0.861% HE3 LYS+ 60 - QD2 LEU 23 12.25 +/- 2.11 1.176% * 20.4590% (0.45 0.02 0.02) = 0.844% Distance limit 5.50 A violated in 10 structures by 0.14 A, eliminated. Peak unassigned. Peak 3395 (3.26, 0.29, 23.82 ppm): 3 chemical-shift based assignments, quality = 0.317, support = 3.08, residual support = 50.9: HA LEU 23 - QD2 LEU 23 2.86 +/- 0.73 99.809% * 99.0062% (0.32 3.08 50.94) = 99.999% kept HD3 ARG+ 53 - QD2 LEU 23 11.29 +/- 1.39 0.107% * 0.4699% (0.23 0.02 0.02) = 0.001% HE3 LYS+ 63 - QD2 LEU 23 10.93 +/- 1.83 0.084% * 0.5239% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3396 (3.72, 0.29, 23.82 ppm): 3 chemical-shift based assignments, quality = 0.9, support = 0.0198, residual support = 0.0198: HA ILE 48 - QD2 LEU 23 4.22 +/- 0.86 96.881% * 67.2722% (0.91 0.02 0.02) = 98.901% kept HA LEU 43 - QD2 LEU 23 8.04 +/- 0.62 3.071% * 23.4314% (0.32 0.02 0.02) = 1.092% HD3 PRO 104 - QD2 LEU 23 17.49 +/- 1.55 0.048% * 9.2964% (0.13 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 1 structures by 0.03 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3397 (3.85, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.259, support = 0.0109, residual support = 0.0109: HA ILE 48 - QD2 LEU 23 4.22 +/- 0.86 57.112% * 12.5222% (0.47 0.02 0.02) = 54.729% kept HA LYS+ 44 - QD2 LEU 23 4.47 +/- 0.45 42.841% * 13.7952% (0.52 0.02 0.02) = 45.227% HD3 PRO 86 - QD2 LEU 23 17.96 +/- 1.14 0.012% * 24.0703% (0.91 0.02 0.02) = 0.022% HB2 SER 85 - QD2 LEU 23 17.58 +/- 1.61 0.018% * 6.1232% (0.23 0.02 0.02) = 0.008% HA VAL 87 - QD2 LEU 23 21.54 +/- 1.96 0.005% * 12.9198% (0.49 0.02 0.02) = 0.005% HB3 SER 88 - QD2 LEU 23 23.95 +/- 2.41 0.003% * 15.8858% (0.60 0.02 0.02) = 0.003% HD3 PRO 116 - QD2 LEU 23 20.14 +/- 1.61 0.007% * 5.4672% (0.21 0.02 0.02) = 0.003% HA2 GLY 92 - QD2 LEU 23 23.28 +/- 1.31 0.003% * 9.2164% (0.35 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 1 structures by 0.03 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3398 (4.35, 0.29, 23.82 ppm): 8 chemical-shift based assignments, quality = 0.285, support = 0.0116, residual support = 0.0116: HA2 GLY 26 - QD2 LEU 23 4.00 +/- 0.79 70.105% * 11.9308% (0.49 0.02 0.02) = 58.217% kept HB THR 61 - QD2 LEU 23 7.80 +/- 2.85 15.700% * 20.9334% (0.86 0.02 0.02) = 22.875% HA1 GLY 26 - QD2 LEU 23 5.20 +/- 0.93 13.694% * 19.6706% (0.81 0.02 0.02) = 18.749% HA LYS+ 60 - QD2 LEU 23 9.69 +/- 1.30 0.410% * 3.9714% (0.16 0.02 0.02) = 0.113% HA THR 38 - QD2 LEU 23 14.42 +/- 0.65 0.047% * 5.6545% (0.23 0.02 0.02) = 0.018% HA VAL 94 - QD2 LEU 23 18.48 +/- 1.12 0.013% * 19.6706% (0.81 0.02 0.02) = 0.018% HA PRO 112 - QD2 LEU 23 17.24 +/- 2.61 0.029% * 3.4989% (0.14 0.02 0.02) = 0.007% HA LYS+ 117 - QD2 LEU 23 24.48 +/- 1.70 0.002% * 14.6698% (0.60 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3399 (7.33, 0.29, 23.82 ppm): 6 chemical-shift based assignments, quality = 0.924, support = 2.95, residual support = 33.2: HZ2 TRP 51 - QD2 LEU 23 4.73 +/- 0.77 70.829% * 97.3790% (0.93 2.96 33.31) = 99.816% kept HN VAL 47 - QD2 LEU 23 5.76 +/- 0.72 27.632% * 0.4261% (0.60 0.02 0.02) = 0.170% QE PHE 34 - QD2 LEU 23 10.79 +/- 0.69 0.681% * 0.6586% (0.93 0.02 0.02) = 0.006% HZ PHE 34 - QD2 LEU 23 11.79 +/- 1.13 0.422% * 0.6586% (0.93 0.02 0.02) = 0.004% QD PHE 34 - QD2 LEU 23 12.11 +/- 0.52 0.325% * 0.4783% (0.67 0.02 0.02) = 0.002% HN ARG+ 84 - QD2 LEU 23 15.29 +/- 2.44 0.111% * 0.3995% (0.56 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 4 structures by 0.07 A, kept. Peak 3400 (7.20, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.917, support = 4.0, residual support = 33.3: HH2 TRP 51 - QD2 LEU 23 3.14 +/- 0.86 99.196% * 99.6746% (0.92 4.00 33.31) = 99.997% kept HN TRP 51 - QD2 LEU 23 7.49 +/- 0.98 0.804% * 0.3254% (0.60 0.02 33.31) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3401 (6.74, 0.29, 23.82 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 2.93, residual support = 33.3: HZ3 TRP 51 - QD2 LEU 23 3.72 +/- 1.29 99.669% * 99.3226% (0.88 2.93 33.31) = 99.998% kept QE TYR 83 - QD2 LEU 23 12.43 +/- 1.94 0.331% * 0.6774% (0.88 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3402 (3.70, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3404 (2.22, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3405 (1.67, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3406 (0.86, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3407 (0.46, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3408 (-0.04, 3.71, 65.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3409 (2.22, 3.54, 65.47 ppm): 14 chemical-shift based assignments, quality = 0.0753, support = 0.0122, residual support = 0.0122: HG3 GLU- 75 - HB3 SER 69 9.54 +/- 2.36 50.179% * 9.0931% (0.12 0.02 0.02) = 60.999% kept HG3 GLU- 18 - HB3 SER 69 12.37 +/- 2.01 12.364% * 10.5062% (0.14 0.02 0.02) = 17.366% HG3 GLU- 107 - HB3 SER 69 19.04 +/- 5.42 4.581% * 10.2981% (0.14 0.02 0.02) = 6.306% HB VAL 80 - HB3 SER 69 13.60 +/- 3.84 18.937% * 2.1544% (0.03 0.02 0.02) = 5.454% HG3 GLU- 109 - HB3 SER 69 20.47 +/- 5.24 1.863% * 9.0931% (0.12 0.02 0.02) = 2.265% HB2 LYS+ 113 - HB3 SER 69 14.59 +/- 2.94 5.368% * 3.0268% (0.04 0.02 0.02) = 2.172% HB2 GLU- 50 - HB3 SER 69 20.13 +/- 2.13 1.244% * 10.0495% (0.14 0.02 0.02) = 1.672% HA1 GLY 58 - HB3 SER 69 17.65 +/- 1.67 3.021% * 4.0188% (0.05 0.02 0.02) = 1.623% HG2 GLU- 56 - HB3 SER 69 20.50 +/- 2.59 1.177% * 5.7276% (0.08 0.02 0.02) = 0.901% HG3 MET 118 - HB3 SER 69 22.91 +/- 4.38 0.318% * 10.8864% (0.15 0.02 0.02) = 0.462% HB3 PRO 52 - HB3 SER 69 26.60 +/- 1.88 0.215% * 10.6709% (0.14 0.02 0.02) = 0.306% HG3 MET 126 - HB3 SER 69 25.81 +/- 4.21 0.270% * 8.3197% (0.11 0.02 0.02) = 0.301% HG3 GLU- 54 - HB3 SER 69 26.04 +/- 1.69 0.182% * 4.4756% (0.06 0.02 0.02) = 0.109% HG2 MET 126 - HB3 SER 69 25.36 +/- 4.48 0.281% * 1.6797% (0.02 0.02 0.02) = 0.063% Distance limit 5.50 A violated in 19 structures by 4.10 A, eliminated. Peak unassigned. Peak 3410 (1.67, 3.54, 65.47 ppm): 5 chemical-shift based assignments, quality = 0.0362, support = 0.0159, residual support = 0.0159: HB3 MET 97 - HB3 SER 69 8.25 +/- 1.68 85.587% * 10.7717% (0.05 0.02 0.02) = 79.464% kept HG3 ARG+ 84 - HB3 SER 69 12.95 +/- 2.74 10.773% * 18.3615% (0.08 0.02 0.02) = 17.049% HB3 ARG+ 22 - HB3 SER 69 14.97 +/- 1.56 3.255% * 8.7023% (0.04 0.02 0.02) = 2.442% HB3 MET 126 - HB3 SER 69 25.28 +/- 3.85 0.230% * 33.0137% (0.14 0.02 0.02) = 0.653% HD3 LYS+ 55 - HB3 SER 69 26.21 +/- 1.59 0.156% * 29.1507% (0.12 0.02 0.02) = 0.392% Distance limit 5.50 A violated in 20 structures by 2.75 A, eliminated. Peak unassigned. Peak 3411 (0.45, 3.54, 65.47 ppm): 3 chemical-shift based assignments, quality = 0.0776, support = 1.05, residual support = 2.16: QD2 LEU 74 - HB3 SER 69 4.62 +/- 1.05 44.132% * 54.2831% (0.15 1.99 4.11) = 52.530% kept QG2 ILE 68 - HB3 SER 69 4.41 +/- 0.51 47.530% * 45.5125% (0.15 1.67 5.04) = 47.433% QD2 LEU 43 - HB3 SER 69 7.38 +/- 1.85 8.338% * 0.2044% (0.06 0.02 0.02) = 0.037% Distance limit 5.50 A violated in 4 structures by 0.12 A, kept. Not enough quality. Peak unassigned. Peak 3412 (-0.03, 3.54, 65.47 ppm): 1 chemical-shift based assignment, quality = 0.0329, support = 1.95, residual support = 4.11: QD1 LEU 74 - HB3 SER 69 5.06 +/- 0.82 100.000% *100.0000% (0.03 1.95 4.11) = 100.000% kept Distance limit 5.50 A violated in 6 structures by 0.07 A, kept. Peak 3413 (0.91, 3.43, 65.93 ppm): 13 chemical-shift based assignments, quality = 0.14, support = 3.86, residual support = 20.1: QG1 VAL 47 - HA ILE 48 4.34 +/- 1.13 46.117% * 96.1304% (0.14 3.87 20.13) = 99.872% kept QG2 VAL 47 - HA ILE 48 4.18 +/- 0.96 53.761% * 0.1042% (0.03 0.02 20.13) = 0.126% QD1 LEU 67 - HA ILE 48 11.62 +/- 1.26 0.064% * 0.5338% (0.15 0.02 0.02) = 0.001% HG13 ILE 68 - HA ILE 48 12.38 +/- 0.95 0.042% * 0.5631% (0.16 0.02 0.02) = 0.001% QG2 VAL 73 - HA ILE 48 18.99 +/- 1.08 0.003% * 0.4766% (0.13 0.02 0.02) = 0.000% HG LEU 74 - HA ILE 48 18.82 +/- 1.48 0.003% * 0.3499% (0.10 0.02 0.02) = 0.000% QG2 VAL 105 - HA ILE 48 23.04 +/- 2.87 0.001% * 0.4766% (0.13 0.02 0.02) = 0.000% QD1 LEU 17 - HA ILE 48 18.54 +/- 1.08 0.003% * 0.1655% (0.05 0.02 0.02) = 0.000% QG1 VAL 80 - HA ILE 48 20.49 +/- 2.19 0.002% * 0.2447% (0.07 0.02 0.02) = 0.000% QG2 VAL 87 - HA ILE 48 24.04 +/- 2.37 0.001% * 0.5495% (0.15 0.02 0.02) = 0.000% QG1 VAL 105 - HA ILE 48 22.37 +/- 2.86 0.001% * 0.1484% (0.04 0.02 0.02) = 0.000% QG1 VAL 122 - HA ILE 48 24.97 +/- 2.31 0.001% * 0.1655% (0.05 0.02 0.02) = 0.000% QG2 VAL 125 - HA ILE 48 30.11 +/- 3.84 0.000% * 0.0918% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3414 (0.39, 3.43, 65.93 ppm): 3 chemical-shift based assignments, quality = 0.163, support = 4.58, residual support = 135.3: O HG12 ILE 48 - HA ILE 48 3.44 +/- 0.50 40.585% * 99.4163% (0.16 4.59 135.80) = 99.661% kept T QD1 ILE 48 - HA ILE 48 3.98 +/- 0.24 16.925% * 0.4330% (0.16 0.02 135.80) = 0.181% O HG13 ILE 48 - HA ILE 48 3.42 +/- 0.53 42.489% * 0.1507% (0.06 0.02 135.80) = 0.158% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3415 (1.73, 3.43, 65.83 ppm): 6 chemical-shift based assignments, quality = 0.137, support = 5.54, residual support = 135.8: O T HB ILE 48 - HA ILE 48 2.38 +/- 0.12 99.334% * 98.3122% (0.14 5.54 135.80) = 99.998% kept HB3 GLU- 50 - HA ILE 48 6.40 +/- 1.24 0.662% * 0.3552% (0.14 0.02 1.80) = 0.002% T HB ILE 48 - HB2 SER 69 17.50 +/- 1.15 0.001% * 0.5875% (0.23 0.02 0.02) = 0.000% HB VAL 94 - HB2 SER 69 15.72 +/- 3.10 0.003% * 0.0982% (0.04 0.02 0.02) = 0.000% HB3 GLU- 50 - HB2 SER 69 21.23 +/- 2.36 0.000% * 0.5875% (0.23 0.02 0.02) = 0.000% HB VAL 94 - HA ILE 48 25.38 +/- 0.98 0.000% * 0.0594% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3416 (7.34, 1.13, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.368, support = 1.44, residual support = 17.9: QE PHE 34 - HG3 LYS+ 32 3.89 +/- 0.76 53.576% * 43.1337% (0.71 2.78 34.54) = 51.897% kept HZ PHE 34 - HG3 LYS+ 32 4.31 +/- 1.08 38.213% * 56.0108% (0.71 3.61 34.54) = 48.065% QD PHE 34 - HG3 LYS+ 32 5.58 +/- 0.59 8.049% * 0.2027% (0.46 0.02 34.54) = 0.037% HN VAL 47 - HG3 LYS+ 32 11.61 +/- 1.25 0.088% * 0.1774% (0.41 0.02 0.02) = 0.000% HN ARG+ 84 - HG3 LYS+ 32 14.76 +/- 2.49 0.069% * 0.1649% (0.38 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 LYS+ 32 18.50 +/- 1.46 0.005% * 0.3106% (0.71 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3417 (8.23, 1.13, 24.84 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN LEU 67 - HG3 LYS+ 32 14.16 +/- 1.12 18.184% * 16.0239% (0.69 0.02 0.02) = 28.684% HN SER 49 - HG3 LYS+ 32 14.96 +/- 1.31 14.316% * 16.2751% (0.70 0.02 0.02) = 22.935% HN GLU- 45 - HG3 LYS+ 32 13.64 +/- 1.10 23.487% * 4.6165% (0.20 0.02 0.02) = 10.674% HN VAL 94 - HG3 LYS+ 32 16.04 +/- 2.41 11.986% * 8.7357% (0.38 0.02 0.02) = 10.307% HN ASP- 115 - HG3 LYS+ 32 15.05 +/- 2.32 15.628% * 6.2316% (0.27 0.02 0.02) = 9.587% HN LYS+ 81 - HG3 LYS+ 32 18.69 +/- 2.44 4.119% * 16.0239% (0.69 0.02 0.02) = 6.498% HN VAL 105 - HG3 LYS+ 32 17.35 +/- 2.54 6.275% * 8.0820% (0.35 0.02 0.02) = 4.993% HN GLY 58 - HG3 LYS+ 32 20.21 +/- 1.26 2.141% * 16.5671% (0.71 0.02 0.02) = 3.491% HN THR 106 - HG3 LYS+ 32 19.38 +/- 2.88 3.864% * 7.4441% (0.32 0.02 0.02) = 2.832% Peak unassigned. Peak 3418 (7.97, 1.48, 24.80 ppm): 2 chemical-shift based assignments, quality = 0.188, support = 4.9, residual support = 41.2: HN LYS+ 72 - HG3 LYS+ 72 4.43 +/- 0.35 98.798% * 99.6650% (0.19 4.90 41.19) = 99.996% kept HN LEU 43 - HG3 LYS+ 72 9.81 +/- 1.50 1.202% * 0.3350% (0.15 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3419 (8.14, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3420 (7.60, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3421 (7.07, 0.90, 24.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3422 (3.17, 0.82, 25.69 ppm): 15 chemical-shift based assignments, quality = 0.98, support = 2.27, residual support = 5.38: HD3 ARG+ 84 - QD2 LEU 17 4.40 +/- 0.84 96.696% * 98.1141% (0.98 2.27 5.38) = 99.985% kept HD3 PRO 35 - QD2 LEU 17 13.24 +/- 3.85 2.266% * 0.3631% (0.41 0.02 0.02) = 0.009% HB3 PHE 34 - QD2 LEU 17 14.39 +/- 3.44 0.744% * 0.8354% (0.95 0.02 0.02) = 0.007% HD3 ARG+ 84 - HG2 LYS+ 117 15.82 +/- 2.39 0.110% * 0.0519% (0.06 0.02 0.02) = 0.000% HD3 ARG+ 84 - HG3 LYS+ 117 15.70 +/- 2.38 0.132% * 0.0385% (0.04 0.02 0.02) = 0.000% HA1 GLY 58 - QD2 LEU 17 19.51 +/- 1.40 0.023% * 0.1817% (0.21 0.02 0.02) = 0.000% HD2 ARG+ 53 - QD2 LEU 17 23.92 +/- 2.53 0.008% * 0.2455% (0.28 0.02 0.02) = 0.000% HD3 PRO 35 - HG2 LYS+ 117 26.09 +/- 3.93 0.006% * 0.0218% (0.02 0.02 0.02) = 0.000% HB3 PHE 34 - HG2 LYS+ 117 28.42 +/- 3.35 0.003% * 0.0501% (0.06 0.02 0.02) = 0.000% HD3 PRO 35 - HG3 LYS+ 117 26.02 +/- 3.99 0.008% * 0.0161% (0.02 0.02 0.02) = 0.000% HB3 PHE 34 - HG3 LYS+ 117 28.27 +/- 3.39 0.003% * 0.0371% (0.04 0.02 0.02) = 0.000% HA1 GLY 58 - HG2 LYS+ 117 36.78 +/- 2.38 0.000% * 0.0109% (0.01 0.02 0.02) = 0.000% HD2 ARG+ 53 - HG2 LYS+ 117 40.23 +/- 3.53 0.000% * 0.0147% (0.02 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 LYS+ 117 36.53 +/- 2.68 0.000% * 0.0081% (0.01 0.02 0.02) = 0.000% HD2 ARG+ 53 - HG3 LYS+ 117 39.80 +/- 3.33 0.000% * 0.0109% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 3423 (3.98, 0.82, 25.69 ppm): 18 chemical-shift based assignments, quality = 0.746, support = 0.0158, residual support = 0.0158: HB THR 95 - QD2 LEU 17 5.49 +/- 1.75 49.477% * 17.8796% (0.95 0.02 0.02) = 78.832% kept HA ALA 93 - QD2 LEU 17 7.47 +/- 1.55 17.662% * 7.0938% (0.38 0.02 0.02) = 11.165% HA1 GLY 92 - QD2 LEU 17 9.13 +/- 1.52 4.397% * 17.8796% (0.95 0.02 0.02) = 7.005% HA1 GLY 92 - HG2 LYS+ 117 7.66 +/- 2.69 15.291% * 1.0726% (0.06 0.02 0.02) = 1.461% HA1 GLY 92 - HG3 LYS+ 117 8.03 +/- 2.50 8.580% * 0.7946% (0.04 0.02 0.02) = 0.608% HB3 SER 77 - QD2 LEU 17 13.32 +/- 1.66 0.270% * 18.8554% (1.00 0.02 0.02) = 0.454% HA LYS+ 44 - QD2 LEU 17 14.12 +/- 1.17 0.163% * 18.8919% (1.00 0.02 0.02) = 0.275% HA ALA 93 - HG2 LYS+ 117 9.99 +/- 1.85 2.073% * 0.4255% (0.02 0.02 0.02) = 0.079% HA ALA 93 - HG3 LYS+ 117 10.24 +/- 1.82 1.529% * 0.3152% (0.02 0.02 0.02) = 0.043% HB THR 39 - QD2 LEU 17 17.51 +/- 2.74 0.040% * 9.9443% (0.53 0.02 0.02) = 0.036% HB THR 95 - HG2 LYS+ 117 14.44 +/- 2.00 0.236% * 1.0726% (0.06 0.02 0.02) = 0.023% HB THR 95 - HG3 LYS+ 117 14.56 +/- 2.18 0.260% * 0.7946% (0.04 0.02 0.02) = 0.018% HB3 SER 77 - HG2 LYS+ 117 25.63 +/- 4.15 0.009% * 1.1311% (0.06 0.02 0.02) = 0.001% HB3 SER 77 - HG3 LYS+ 117 25.85 +/- 3.93 0.008% * 0.8379% (0.04 0.02 0.02) = 0.001% HA LYS+ 44 - HG2 LYS+ 117 30.60 +/- 1.86 0.002% * 1.1333% (0.06 0.02 0.02) = 0.000% HA LYS+ 44 - HG3 LYS+ 117 30.39 +/- 2.06 0.002% * 0.8396% (0.04 0.02 0.02) = 0.000% HB THR 39 - HG2 LYS+ 117 34.17 +/- 3.23 0.001% * 0.5965% (0.03 0.02 0.02) = 0.000% HB THR 39 - HG3 LYS+ 117 34.08 +/- 3.22 0.001% * 0.4419% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 10 structures by 0.73 A, eliminated. Peak unassigned. Peak 3424 (4.29, 0.82, 25.69 ppm): 33 chemical-shift based assignments, quality = 0.374, support = 2.3, residual support = 8.15: HA SER 85 - QD2 LEU 17 3.40 +/- 1.06 60.040% * 87.9859% (0.38 2.31 8.17) = 99.668% kept HA ARG+ 84 - QD2 LEU 17 4.20 +/- 1.42 27.226% * 0.5644% (0.28 0.02 5.38) = 0.290% HA PRO 104 - QD2 LEU 17 8.71 +/- 1.39 0.353% * 1.7609% (0.87 0.02 0.02) = 0.012% HA LEU 90 - HG3 LYS+ 117 6.66 +/- 1.99 5.547% * 0.0871% (0.04 0.02 0.02) = 0.009% HA LEU 90 - HG2 LYS+ 117 6.80 +/- 1.69 3.336% * 0.1175% (0.06 0.02 0.02) = 0.007% HA LEU 90 - QD2 LEU 17 10.61 +/- 1.62 0.125% * 1.9591% (0.97 0.02 0.02) = 0.005% HA PRO 112 - QD2 LEU 17 8.47 +/- 1.33 0.241% * 0.6266% (0.31 0.02 0.02) = 0.003% HA ALA 91 - QD2 LEU 17 10.99 +/- 1.25 0.122% * 0.8346% (0.41 0.02 0.02) = 0.002% HA ALA 91 - HG2 LYS+ 117 7.36 +/- 1.64 1.190% * 0.0501% (0.02 0.02 1.50) = 0.001% HA THR 106 - QD2 LEU 17 12.87 +/- 1.43 0.025% * 1.7609% (0.87 0.02 0.02) = 0.001% HA ALA 91 - HG3 LYS+ 117 7.67 +/- 1.66 0.727% * 0.0371% (0.02 0.02 1.50) = 0.001% HA ILE 29 - QD2 LEU 17 13.56 +/- 1.10 0.022% * 1.1493% (0.57 0.02 0.02) = 0.000% HA PRO 104 - HG3 LYS+ 117 16.41 +/- 3.20 0.198% * 0.0783% (0.04 0.02 0.02) = 0.000% HA THR 106 - HG2 LYS+ 117 17.11 +/- 5.09 0.103% * 0.1056% (0.05 0.02 0.02) = 0.000% HA PRO 104 - HG2 LYS+ 117 16.12 +/- 2.87 0.077% * 0.1056% (0.05 0.02 0.02) = 0.000% HA VAL 65 - QD2 LEU 17 16.06 +/- 2.16 0.013% * 0.6266% (0.31 0.02 0.02) = 0.000% HA SER 85 - HG3 LYS+ 117 13.49 +/- 1.92 0.201% * 0.0339% (0.02 0.02 0.02) = 0.000% HA THR 106 - HG3 LYS+ 117 17.57 +/- 5.22 0.078% * 0.0783% (0.04 0.02 0.02) = 0.000% HA SER 85 - HG2 LYS+ 117 13.62 +/- 1.79 0.095% * 0.0457% (0.02 0.02 0.02) = 0.000% HA PRO 112 - HG2 LYS+ 117 14.03 +/- 2.39 0.110% * 0.0376% (0.02 0.02 0.02) = 0.000% HA PRO 112 - HG3 LYS+ 117 14.12 +/- 2.67 0.132% * 0.0278% (0.01 0.02 0.02) = 0.000% HD3 PRO 59 - QD2 LEU 17 21.56 +/- 1.99 0.001% * 0.7619% (0.38 0.02 0.02) = 0.000% HA ARG+ 84 - HG3 LYS+ 117 17.10 +/- 2.04 0.023% * 0.0251% (0.01 0.02 0.02) = 0.000% HA PRO 52 - QD2 LEU 17 24.30 +/- 1.24 0.001% * 0.7619% (0.38 0.02 0.02) = 0.000% HA ARG+ 84 - HG2 LYS+ 117 17.22 +/- 1.83 0.013% * 0.0339% (0.02 0.02 0.02) = 0.000% HA ILE 29 - HG2 LYS+ 117 28.73 +/- 2.24 0.000% * 0.0689% (0.03 0.02 0.02) = 0.000% HA ILE 29 - HG3 LYS+ 117 28.38 +/- 2.31 0.000% * 0.0511% (0.03 0.02 0.02) = 0.000% HA VAL 65 - HG2 LYS+ 117 32.86 +/- 3.07 0.000% * 0.0376% (0.02 0.02 0.02) = 0.000% HA VAL 65 - HG3 LYS+ 117 32.78 +/- 3.47 0.000% * 0.0278% (0.01 0.02 0.02) = 0.000% HD3 PRO 59 - HG2 LYS+ 117 39.17 +/- 3.29 0.000% * 0.0457% (0.02 0.02 0.02) = 0.000% HD3 PRO 59 - HG3 LYS+ 117 38.89 +/- 3.59 0.000% * 0.0339% (0.02 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 117 41.81 +/- 2.49 0.000% * 0.0457% (0.02 0.02 0.02) = 0.000% HA PRO 52 - HG3 LYS+ 117 41.43 +/- 2.56 0.000% * 0.0339% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 3425 (4.54, 0.82, 25.69 ppm): 18 chemical-shift based assignments, quality = 0.764, support = 3.3, residual support = 27.0: HA LEU 17 - QD2 LEU 17 3.09 +/- 0.86 99.032% * 97.4598% (0.76 3.30 27.03) = 99.994% kept HA THR 79 - QD2 LEU 17 10.23 +/- 1.35 0.473% * 0.5615% (0.73 0.02 0.02) = 0.003% HA ALA 103 - QD2 LEU 17 10.33 +/- 1.78 0.286% * 0.7733% (1.00 0.02 0.02) = 0.002% HA LYS+ 78 - QD2 LEU 17 12.07 +/- 1.49 0.117% * 0.6708% (0.87 0.02 0.02) = 0.001% HB THR 46 - QD2 LEU 17 16.64 +/- 2.06 0.020% * 0.1193% (0.15 0.02 0.02) = 0.000% HA ALA 103 - HG2 LYS+ 117 18.01 +/- 3.11 0.013% * 0.0464% (0.06 0.02 0.02) = 0.000% HA LEU 17 - HG2 LYS+ 117 15.07 +/- 1.80 0.015% * 0.0354% (0.05 0.02 0.02) = 0.000% HA LEU 17 - HG3 LYS+ 117 14.83 +/- 1.75 0.015% * 0.0263% (0.03 0.02 0.02) = 0.000% HA ALA 103 - HG3 LYS+ 117 18.41 +/- 3.28 0.011% * 0.0344% (0.04 0.02 0.02) = 0.000% HA LYS+ 78 - HG2 LYS+ 117 23.82 +/- 4.31 0.006% * 0.0402% (0.05 0.02 0.02) = 0.000% HA THR 79 - HG2 LYS+ 117 22.29 +/- 3.22 0.004% * 0.0337% (0.04 0.02 0.02) = 0.000% HA LYS+ 78 - HG3 LYS+ 117 24.02 +/- 4.12 0.004% * 0.0298% (0.04 0.02 0.02) = 0.000% HA LYS+ 55 - QD2 LEU 17 24.33 +/- 1.27 0.001% * 0.1193% (0.15 0.02 0.02) = 0.000% HA THR 79 - HG3 LYS+ 117 22.42 +/- 3.08 0.003% * 0.0250% (0.03 0.02 0.02) = 0.000% HB THR 46 - HG2 LYS+ 117 33.29 +/- 2.51 0.000% * 0.0072% (0.01 0.02 0.02) = 0.000% HB THR 46 - HG3 LYS+ 117 33.07 +/- 2.50 0.000% * 0.0053% (0.01 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 117 42.16 +/- 2.38 0.000% * 0.0072% (0.01 0.02 0.02) = 0.000% HA LYS+ 55 - HG3 LYS+ 117 41.81 +/- 2.61 0.000% * 0.0053% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3426 (1.59, 0.82, 25.69 ppm): 30 chemical-shift based assignments, quality = 0.17, support = 1.81, residual support = 14.9: O T HG LEU 17 - QD2 LEU 17 2.10 +/- 0.01 72.468% * 30.5842% (0.31 3.29 27.03) = 54.987% kept O HB3 LEU 17 - QD2 LEU 17 2.61 +/- 0.45 27.226% * 66.6369% (0.73 3.05 27.03) = 45.011% HB ILE 19 - QD2 LEU 17 6.79 +/- 1.85 0.228% * 0.2054% (0.34 0.02 0.02) = 0.001% HD3 LYS+ 32 - QD2 LEU 17 10.26 +/- 2.40 0.017% * 0.5029% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 32 - QD2 LEU 17 10.71 +/- 2.50 0.012% * 0.5811% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 78 - QD2 LEU 17 11.28 +/- 1.63 0.009% * 0.1341% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 110 - QD2 LEU 17 12.40 +/- 1.91 0.004% * 0.3168% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 110 - QD2 LEU 17 12.45 +/- 1.67 0.003% * 0.3409% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG2 LYS+ 117 15.83 +/- 4.84 0.008% * 0.0204% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 110 - HG3 LYS+ 117 16.21 +/- 5.06 0.008% * 0.0151% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG2 LYS+ 117 15.64 +/- 4.39 0.005% * 0.0190% (0.03 0.02 0.02) = 0.000% HB3 LEU 17 - HG2 LYS+ 117 14.31 +/- 2.64 0.002% * 0.0262% (0.04 0.02 0.02) = 0.000% HB3 LEU 17 - HG3 LYS+ 117 14.13 +/- 2.73 0.003% * 0.0194% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 110 - HG3 LYS+ 117 16.05 +/- 4.56 0.003% * 0.0141% (0.02 0.02 0.02) = 0.000% T HG LEU 17 - HG3 LYS+ 117 14.54 +/- 2.51 0.002% * 0.0083% (0.01 0.02 0.02) = 0.000% T HG LEU 17 - HG2 LYS+ 117 14.69 +/- 2.39 0.001% * 0.0111% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 60 - QD2 LEU 17 23.38 +/- 2.62 0.000% * 0.2260% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 60 - QD2 LEU 17 24.01 +/- 2.54 0.000% * 0.1501% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG2 LYS+ 117 22.68 +/- 4.88 0.000% * 0.0080% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG2 LYS+ 117 24.01 +/- 2.81 0.000% * 0.0302% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 32 - HG2 LYS+ 117 24.63 +/- 2.58 0.000% * 0.0349% (0.06 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 117 20.77 +/- 1.79 0.000% * 0.0123% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 32 - HG3 LYS+ 117 23.78 +/- 2.64 0.000% * 0.0224% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 78 - HG3 LYS+ 117 22.86 +/- 4.72 0.000% * 0.0060% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 32 - HG3 LYS+ 117 24.44 +/- 2.54 0.000% * 0.0258% (0.04 0.02 0.02) = 0.000% HB ILE 19 - HG3 LYS+ 117 20.59 +/- 1.87 0.000% * 0.0091% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG2 LYS+ 117 40.60 +/- 3.95 0.000% * 0.0136% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 60 - HG3 LYS+ 117 40.38 +/- 4.42 0.000% * 0.0100% (0.02 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG2 LYS+ 117 41.48 +/- 4.09 0.000% * 0.0090% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 60 - HG3 LYS+ 117 41.25 +/- 4.49 0.000% * 0.0067% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3427 (1.68, 0.82, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.175, support = 1.39, residual support = 5.38: HG3 ARG+ 84 - QD2 LEU 17 4.53 +/- 0.63 99.808% * 87.5379% (0.18 1.39 5.38) = 99.999% kept HB3 MET 126 - QD2 LEU 17 20.71 +/- 2.59 0.021% * 4.0590% (0.57 0.02 0.02) = 0.001% HD3 LYS+ 55 - QD2 LEU 17 25.62 +/- 1.78 0.004% * 7.1060% (0.99 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG2 LYS+ 117 16.76 +/- 1.98 0.070% * 0.0753% (0.01 0.02 0.02) = 0.000% HG3 ARG+ 84 - HG3 LYS+ 117 16.70 +/- 2.03 0.076% * 0.0558% (0.01 0.02 0.02) = 0.000% HB3 MET 126 - HG2 LYS+ 117 23.72 +/- 3.46 0.012% * 0.2435% (0.03 0.02 0.02) = 0.000% HB3 MET 126 - HG3 LYS+ 117 24.41 +/- 3.43 0.008% * 0.1804% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG2 LYS+ 117 43.65 +/- 3.13 0.000% * 0.4263% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 55 - HG3 LYS+ 117 43.30 +/- 3.43 0.000% * 0.3158% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3428 (1.37, 0.82, 25.69 ppm): 27 chemical-shift based assignments, quality = 0.175, support = 4.44, residual support = 27.0: O HB2 LEU 17 - QD2 LEU 17 2.61 +/- 0.37 96.781% * 86.0561% (0.18 4.44 27.03) = 99.975% kept HG13 ILE 19 - QD2 LEU 17 7.69 +/- 1.55 0.468% * 1.4318% (0.65 0.02 0.02) = 0.008% HB3 LYS+ 20 - QD2 LEU 17 8.32 +/- 1.33 0.289% * 2.0432% (0.92 0.02 0.02) = 0.007% QB ALA 91 - QD2 LEU 17 8.27 +/- 1.28 0.205% * 1.9199% (0.87 0.02 0.02) = 0.005% QB ALA 91 - HG2 LYS+ 117 6.58 +/- 1.36 1.288% * 0.1152% (0.05 0.02 1.50) = 0.002% HG2 LYS+ 78 - QD2 LEU 17 11.42 +/- 2.02 0.039% * 2.1360% (0.97 0.02 0.02) = 0.001% QB ALA 91 - HG3 LYS+ 117 6.85 +/- 1.40 0.755% * 0.0853% (0.04 0.02 1.50) = 0.001% HD3 LYS+ 20 - QD2 LEU 17 10.64 +/- 1.46 0.075% * 0.5519% (0.25 0.02 0.02) = 0.000% HG LEU 74 - QD2 LEU 17 10.67 +/- 1.65 0.033% * 1.1368% (0.51 0.02 0.02) = 0.000% HG3 ARG+ 22 - QD2 LEU 17 13.01 +/- 2.13 0.012% * 1.5204% (0.69 0.02 0.02) = 0.000% QG2 THR 39 - QD2 LEU 17 14.95 +/- 2.39 0.008% * 1.8487% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG2 LYS+ 117 22.58 +/- 5.32 0.009% * 0.1281% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 78 - HG3 LYS+ 117 22.77 +/- 5.23 0.005% * 0.0949% (0.04 0.02 0.02) = 0.000% HB2 LEU 17 - HG3 LYS+ 117 13.96 +/- 2.38 0.018% * 0.0172% (0.01 0.02 0.02) = 0.000% HB2 LEU 17 - HG2 LYS+ 117 14.11 +/- 2.24 0.011% * 0.0233% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 20 - HG2 LYS+ 117 21.75 +/- 2.41 0.000% * 0.1226% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 20 - HG3 LYS+ 117 21.39 +/- 2.50 0.001% * 0.0908% (0.04 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 117 22.38 +/- 1.84 0.000% * 0.0859% (0.04 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 LYS+ 117 22.21 +/- 1.96 0.000% * 0.0636% (0.03 0.02 0.02) = 0.000% HG LEU 74 - HG2 LYS+ 117 24.90 +/- 2.78 0.000% * 0.0682% (0.03 0.02 0.02) = 0.000% HG LEU 74 - HG3 LYS+ 117 24.99 +/- 3.04 0.000% * 0.0505% (0.02 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 117 28.92 +/- 2.79 0.000% * 0.1109% (0.05 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG2 LYS+ 117 27.10 +/- 3.29 0.000% * 0.0912% (0.04 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 117 28.85 +/- 2.77 0.000% * 0.0822% (0.04 0.02 0.02) = 0.000% HG3 ARG+ 22 - HG3 LYS+ 117 26.76 +/- 3.57 0.000% * 0.0676% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG2 LYS+ 117 24.23 +/- 2.48 0.000% * 0.0331% (0.01 0.02 0.02) = 0.000% HD3 LYS+ 20 - HG3 LYS+ 117 23.82 +/- 2.54 0.000% * 0.0245% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3429 (0.82, 0.82, 25.69 ppm): 1 diagonal assignment: QD2 LEU 17 - QD2 LEU 17 (0.99) kept Peak 3430 (3.70, 1.34, 25.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3431 (3.70, 1.29, 24.93 ppm): 4 chemical-shift based assignments, quality = 0.439, support = 0.0132, residual support = 0.0132: HA ILE 48 - HG2 LYS+ 32 14.28 +/- 0.99 47.586% * 39.6879% (0.66 0.02 0.02) = 66.245% kept HA LYS+ 81 - HG2 LYS+ 32 16.74 +/- 2.33 24.464% * 19.3806% (0.32 0.02 0.02) = 16.630% HA SER 27 - HG2 LYS+ 32 16.43 +/- 0.63 20.061% * 13.5816% (0.23 0.02 0.02) = 9.557% HD2 PRO 52 - HG2 LYS+ 32 19.79 +/- 2.16 7.889% * 27.3499% (0.46 0.02 0.02) = 7.568% Distance limit 5.50 A violated in 20 structures by 8.78 A, eliminated. Peak unassigned. Peak 3432 (4.99, 1.77, 25.40 ppm): 2 chemical-shift based assignments, quality = 0.431, support = 0.0198, residual support = 0.0198: HA ILE 68 - HG2 PRO 31 6.37 +/- 0.48 97.433% * 69.1399% (0.44 0.02 0.02) = 98.838% kept HA PHE 34 - HG2 PRO 31 11.83 +/- 0.39 2.567% * 30.8601% (0.19 0.02 0.02) = 1.162% Distance limit 5.50 A violated in 19 structures by 0.90 A, eliminated. Peak unassigned. Peak 3433 (4.99, 1.94, 25.37 ppm): 2 chemical-shift based assignments, quality = 0.508, support = 0.0199, residual support = 0.0199: HA ILE 68 - HG3 PRO 31 4.92 +/- 0.38 99.185% * 69.1399% (0.51 0.02 0.02) = 99.635% kept HA PHE 34 - HG3 PRO 31 11.14 +/- 0.28 0.815% * 30.8601% (0.23 0.02 0.02) = 0.365% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3434 (1.78, 1.94, 25.25 ppm): 13 chemical-shift based assignments, quality = 0.328, support = 3.2, residual support = 24.6: O T HG2 PRO 31 - HG3 PRO 31 1.75 +/- 0.00 99.808% * 95.3813% (0.33 3.20 24.61) = 99.999% kept HB3 LYS+ 44 - HG3 PRO 31 5.70 +/- 1.04 0.190% * 0.3404% (0.19 0.02 0.31) = 0.001% HB3 GLU- 18 - HG3 PRO 31 12.46 +/- 0.49 0.001% * 0.4815% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 63 - HG3 PRO 31 14.59 +/- 0.87 0.000% * 0.5551% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 113 - HG3 PRO 31 14.95 +/- 1.33 0.000% * 0.4595% (0.25 0.02 0.02) = 0.000% HB3 ARG+ 53 - HG3 PRO 31 16.77 +/- 1.36 0.000% * 0.4815% (0.27 0.02 0.02) = 0.000% HB2 ARG+ 84 - HG3 PRO 31 16.61 +/- 2.12 0.000% * 0.1672% (0.09 0.02 0.02) = 0.000% HB3 PRO 116 - HG3 PRO 31 23.05 +/- 1.46 0.000% * 0.6000% (0.33 0.02 0.02) = 0.000% HB VAL 94 - HG3 PRO 31 17.80 +/- 1.28 0.000% * 0.1190% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 108 - HG3 PRO 31 24.58 +/- 3.88 0.000% * 0.4366% (0.24 0.02 0.02) = 0.000% HB2 GLU- 109 - HG3 PRO 31 23.42 +/- 4.46 0.000% * 0.1053% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 117 - HG3 PRO 31 25.55 +/- 1.90 0.000% * 0.4595% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 117 - HG3 PRO 31 25.68 +/- 1.99 0.000% * 0.4130% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3435 (2.11, 1.62, 25.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3436 (3.43, 1.62, 25.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3437 (4.98, 0.45, 25.58 ppm): 1 chemical-shift based assignment, quality = 0.307, support = 0.02, residual support = 0.02: HA ILE 68 - QD2 LEU 74 5.12 +/- 0.73 100.000% *100.0000% (0.31 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 10 structures by 0.11 A, eliminated. Peak unassigned. Peak 3438 (4.19, 0.45, 25.58 ppm): 9 chemical-shift based assignments, quality = 0.438, support = 3.71, residual support = 18.3: HA VAL 73 - QD2 LEU 74 3.76 +/- 1.11 94.307% * 95.3770% (0.44 3.71 18.32) = 99.948% kept HA ASP- 82 - QD2 LEU 74 9.01 +/- 1.64 3.754% * 0.9473% (0.81 0.02 0.02) = 0.040% HA GLU- 64 - QD2 LEU 74 10.97 +/- 1.41 0.659% * 1.0562% (0.90 0.02 0.02) = 0.008% HA LYS+ 44 - QD2 LEU 74 9.92 +/- 0.99 0.835% * 0.2814% (0.24 0.02 0.02) = 0.003% HA GLU- 109 - QD2 LEU 74 16.20 +/- 2.42 0.085% * 0.6833% (0.58 0.02 0.02) = 0.001% HA LYS+ 110 - QD2 LEU 74 14.62 +/- 2.23 0.157% * 0.2352% (0.20 0.02 0.02) = 0.000% HA ALA 42 - QD2 LEU 74 12.21 +/- 0.96 0.158% * 0.2090% (0.18 0.02 0.02) = 0.000% HA MET 126 - QD2 LEU 74 19.64 +/- 5.00 0.021% * 0.9473% (0.81 0.02 0.02) = 0.000% HB3 SER 49 - QD2 LEU 74 16.93 +/- 1.06 0.024% * 0.2634% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3439 (3.94, 0.45, 25.58 ppm): 9 chemical-shift based assignments, quality = 0.546, support = 3.53, residual support = 92.6: HA LEU 74 - QD2 LEU 74 3.68 +/- 0.41 95.675% * 95.1793% (0.55 3.53 92.65) = 99.970% kept HB3 SER 77 - QD2 LEU 74 8.40 +/- 1.85 2.218% * 0.7300% (0.74 0.02 0.02) = 0.018% HB THR 96 - QD2 LEU 74 9.10 +/- 1.73 1.509% * 0.4672% (0.47 0.02 0.02) = 0.008% HA LYS+ 44 - QD2 LEU 74 9.92 +/- 0.99 0.399% * 0.8375% (0.85 0.02 0.02) = 0.004% HA VAL 122 - QD2 LEU 74 14.70 +/- 2.71 0.047% * 0.7417% (0.75 0.02 0.02) = 0.000% HB3 CYS 121 - QD2 LEU 74 15.34 +/- 2.92 0.048% * 0.6448% (0.65 0.02 0.02) = 0.000% HA1 GLY 114 - QD2 LEU 74 14.71 +/- 1.68 0.036% * 0.8400% (0.85 0.02 0.02) = 0.000% HA ALA 93 - QD2 LEU 74 14.74 +/- 1.92 0.039% * 0.3981% (0.40 0.02 0.02) = 0.000% HA ILE 48 - QD2 LEU 74 14.84 +/- 0.87 0.029% * 0.1614% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3440 (2.28, 0.45, 25.58 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 GLU- 64 - QD2 LEU 74 10.62 +/- 1.32 39.584% * 17.0583% (0.22 0.02 0.02) = 40.751% HB VAL 80 - QD2 LEU 74 10.31 +/- 1.69 48.908% * 11.9808% (0.16 0.02 0.02) = 35.364% HA1 GLY 58 - QD2 LEU 74 14.13 +/- 1.39 7.682% * 32.2300% (0.42 0.02 0.02) = 14.942% HB2 PRO 86 - QD2 LEU 74 15.90 +/- 0.99 3.826% * 38.7309% (0.51 0.02 0.02) = 8.943% Peak unassigned. Peak 3441 (7.97, 3.44, 66.51 ppm): 2 chemical-shift based assignments, quality = 0.399, support = 0.0157, residual support = 0.0157: HN LEU 43 - HA VAL 62 10.59 +/- 1.04 83.431% * 42.0134% (0.51 0.02 0.02) = 78.486% kept HN LYS+ 72 - HA VAL 62 14.63 +/- 2.05 16.569% * 57.9866% (0.70 0.02 0.02) = 21.514% Distance limit 5.50 A violated in 20 structures by 5.09 A, eliminated. Peak unassigned. Peak 3442 (7.88, 3.44, 66.51 ppm): 4 chemical-shift based assignments, quality = 0.909, support = 0.0199, residual support = 1.04: HN LYS+ 44 - HA VAL 62 8.22 +/- 0.82 99.196% * 29.5703% (0.91 0.02 1.04) = 99.500% kept HN THR 38 - HA VAL 62 18.68 +/- 1.09 0.749% * 17.6977% (0.55 0.02 0.02) = 0.450% HN LEU 90 - HA VAL 62 33.49 +/- 3.16 0.032% * 31.2596% (0.97 0.02 0.02) = 0.034% HD22 ASN 89 - HA VAL 62 35.77 +/- 3.71 0.024% * 21.4724% (0.66 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 20 structures by 2.72 A, eliminated. Peak unassigned. Peak 3443 (7.06, 3.45, 67.59 ppm): 2 chemical-shift based assignments, quality = 0.555, support = 1.88, residual support = 5.09: T QD TYR 83 - HA VAL 80 2.66 +/- 0.64 99.942% * 99.6239% (0.55 1.88 5.09) = 100.000% kept QE PHE 21 - HA VAL 80 13.01 +/- 2.21 0.058% * 0.3761% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3444 (7.66, 3.45, 67.59 ppm): 2 chemical-shift based assignments, quality = 0.638, support = 0.75, residual support = 5.09: HN TYR 83 - HA VAL 80 3.51 +/- 0.42 99.987% * 99.3380% (0.64 0.75 5.09) = 100.000% kept HD21 ASN 89 - HA VAL 80 18.72 +/- 3.01 0.013% * 0.6620% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3445 (8.58, 3.45, 67.59 ppm): 4 chemical-shift based assignments, quality = 0.605, support = 3.61, residual support = 15.1: O HN VAL 80 - HA VAL 80 2.81 +/- 0.05 99.620% * 98.6917% (0.61 3.61 15.09) = 99.998% kept HN VAL 73 - HA VAL 80 12.28 +/- 4.14 0.358% * 0.5771% (0.64 0.02 0.02) = 0.002% HN LYS+ 20 - HA VAL 80 13.58 +/- 2.52 0.021% * 0.1973% (0.22 0.02 0.02) = 0.000% HN THR 39 - HA VAL 80 21.50 +/- 3.96 0.001% * 0.5339% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3446 (6.88, 3.08, 67.44 ppm): 3 chemical-shift based assignments, quality = 0.433, support = 0.019, residual support = 0.019: QD PHE 21 - HA VAL 47 7.18 +/- 1.07 88.309% * 40.2330% (0.45 0.02 0.02) = 95.192% kept HZ PHE 21 - HA VAL 47 10.36 +/- 1.65 11.672% * 15.3026% (0.17 0.02 0.02) = 4.785% HD21 ASN 119 - HA VAL 47 31.87 +/- 3.86 0.019% * 44.4644% (0.50 0.02 0.02) = 0.022% Distance limit 5.50 A violated in 17 structures by 1.70 A, eliminated. Peak unassigned. Peak 3447 (8.36, 3.08, 67.44 ppm): 5 chemical-shift based assignments, quality = 0.0982, support = 0.0196, residual support = 0.0196: HN GLU- 50 - HA VAL 47 5.59 +/- 1.93 99.549% * 5.5292% (0.10 0.02 0.02) = 97.903% kept HN GLY 71 - HA VAL 47 16.88 +/- 1.20 0.379% * 26.9635% (0.49 0.02 0.02) = 1.815% HN ALA 103 - HA VAL 47 24.95 +/- 1.37 0.037% * 21.3521% (0.39 0.02 0.02) = 0.139% HN GLU- 109 - HA VAL 47 28.47 +/- 4.44 0.021% * 19.1918% (0.35 0.02 0.02) = 0.073% HN LYS+ 108 - HA VAL 47 29.36 +/- 3.89 0.015% * 26.9635% (0.49 0.02 0.02) = 0.070% Distance limit 5.50 A violated in 12 structures by 0.97 A, eliminated. Peak unassigned. Peak 3448 (4.56, 1.65, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3449 (7.60, 1.37, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3450 (7.61, 1.65, 26.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3451 (9.26, 0.91, 26.07 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3452 (4.77, 1.41, 25.08 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 113 - HG3 LYS+ 108 16.29 +/- 2.20 34.866% * 19.3164% (0.50 0.02 0.02) = 35.288% HA ASP- 115 - HG3 LYS+ 108 18.53 +/- 3.93 17.428% * 30.1263% (0.77 0.02 0.02) = 27.509% HA MET 118 - HG3 LYS+ 108 17.18 +/- 4.54 30.152% * 10.8634% (0.28 0.02 0.02) = 17.162% HA PRO 116 - HG3 LYS+ 108 19.60 +/- 3.70 11.302% * 26.6011% (0.68 0.02 0.02) = 15.752% HA VAL 40 - HG3 LYS+ 108 26.66 +/- 4.81 6.252% * 13.0928% (0.34 0.02 0.02) = 4.289% Peak unassigned. Peak 3453 (8.23, 1.27, 24.84 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN LEU 67 - HG2 LYS+ 32 13.00 +/- 0.78 22.839% * 16.0239% (0.70 0.02 0.02) = 34.889% HN SER 49 - HG2 LYS+ 32 14.26 +/- 1.07 14.154% * 16.2751% (0.71 0.02 0.02) = 21.961% HN GLU- 45 - HG2 LYS+ 32 12.79 +/- 0.81 25.675% * 4.6165% (0.20 0.02 0.02) = 11.300% HN VAL 94 - HG2 LYS+ 32 15.77 +/- 1.98 9.305% * 8.7357% (0.38 0.02 0.02) = 7.749% HN ASP- 115 - HG2 LYS+ 32 15.00 +/- 2.07 12.148% * 6.2316% (0.27 0.02 0.02) = 7.217% HN LYS+ 81 - HG2 LYS+ 32 18.12 +/- 2.26 4.143% * 16.0239% (0.70 0.02 0.02) = 6.329% HN VAL 105 - HG2 LYS+ 32 16.74 +/- 2.34 6.311% * 8.0820% (0.35 0.02 0.02) = 4.863% HN GLY 58 - HG2 LYS+ 32 19.31 +/- 0.93 2.118% * 16.5671% (0.72 0.02 0.02) = 3.346% HN THR 106 - HG2 LYS+ 32 18.88 +/- 2.67 3.306% * 7.4441% (0.33 0.02 0.02) = 2.346% Peak unassigned. Peak 3454 (7.34, 1.27, 24.84 ppm): 6 chemical-shift based assignments, quality = 0.404, support = 1.98, residual support = 19.4: QE PHE 34 - HG2 LYS+ 32 4.25 +/- 0.38 55.059% * 45.6428% (0.72 3.53 34.54) = 56.139% kept HZ PHE 34 - HG2 LYS+ 32 4.69 +/- 0.78 36.576% * 53.6441% (0.72 4.14 34.54) = 43.830% QD PHE 34 - HG2 LYS+ 32 5.97 +/- 0.32 8.006% * 0.1689% (0.47 0.02 34.54) = 0.030% HN VAL 47 - HG2 LYS+ 32 10.85 +/- 1.05 0.221% * 0.1479% (0.41 0.02 0.02) = 0.001% HN ARG+ 84 - HG2 LYS+ 32 14.16 +/- 2.28 0.127% * 0.1374% (0.38 0.02 0.02) = 0.000% HZ2 TRP 51 - HG2 LYS+ 32 17.56 +/- 1.12 0.012% * 0.2589% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3455 (4.48, 1.27, 24.84 ppm): 11 chemical-shift based assignments, quality = 0.44, support = 4.49, residual support = 44.4: O HA LYS+ 32 - HG2 LYS+ 32 2.51 +/- 0.36 99.937% * 96.7906% (0.44 4.49 44.38) = 100.000% kept HB THR 46 - HG2 LYS+ 32 11.36 +/- 1.48 0.022% * 0.1772% (0.18 0.02 0.02) = 0.000% HA VAL 99 - HG2 LYS+ 32 10.76 +/- 1.37 0.028% * 0.1096% (0.11 0.02 0.02) = 0.000% HA ILE 100 - HG2 LYS+ 32 14.26 +/- 1.32 0.004% * 0.3185% (0.33 0.02 0.02) = 0.000% HA PRO 86 - HG2 LYS+ 32 16.44 +/- 2.59 0.002% * 0.3738% (0.38 0.02 0.02) = 0.000% HA ILE 101 - HG2 LYS+ 32 16.21 +/- 1.52 0.002% * 0.2921% (0.30 0.02 0.02) = 0.000% HA GLU- 50 - HG2 LYS+ 32 17.06 +/- 2.55 0.002% * 0.1772% (0.18 0.02 0.02) = 0.000% HA ASN 76 - HG2 LYS+ 32 21.89 +/- 1.74 0.000% * 0.6372% (0.65 0.02 0.02) = 0.000% HA SER 77 - HG2 LYS+ 32 20.88 +/- 1.95 0.000% * 0.4309% (0.44 0.02 0.02) = 0.000% HA CYS 123 - HG2 LYS+ 32 23.46 +/- 3.00 0.000% * 0.5159% (0.53 0.02 0.02) = 0.000% HA LYS+ 55 - HG2 LYS+ 32 22.42 +/- 2.36 0.000% * 0.1772% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3456 (3.49, 1.13, 24.84 ppm): 5 chemical-shift based assignments, quality = 0.592, support = 0.0166, residual support = 0.391: HA1 GLY 30 - HG3 LYS+ 32 6.76 +/- 0.68 56.565% * 37.2545% (0.71 0.02 0.47) = 82.866% kept HD3 PRO 31 - HG3 LYS+ 32 7.17 +/- 0.63 39.496% * 8.3126% (0.16 0.02 8.59) = 12.910% HB3 SER 69 - HG3 LYS+ 32 12.06 +/- 1.62 2.873% * 33.4853% (0.64 0.02 0.02) = 3.783% HA ILE 48 - HG3 LYS+ 32 15.11 +/- 1.17 0.539% * 13.5586% (0.26 0.02 0.02) = 0.287% HA1 GLY 71 - HG3 LYS+ 32 15.96 +/- 2.27 0.527% * 7.3890% (0.14 0.02 0.02) = 0.153% Distance limit 5.50 A violated in 19 structures by 1.30 A, eliminated. Peak unassigned. Peak 3457 (3.49, 1.27, 24.84 ppm): 5 chemical-shift based assignments, quality = 0.529, support = 0.752, residual support = 0.345: HA1 GLY 30 - HG2 LYS+ 32 5.61 +/- 0.46 57.147% * 64.7890% (0.72 1.03 0.47) = 73.048% kept HD3 PRO 31 - HG2 LYS+ 32 5.94 +/- 0.45 40.880% * 33.3714% (0.16 2.38 8.59) = 26.915% HB3 SER 69 - HG2 LYS+ 32 11.18 +/- 1.32 1.549% * 1.1317% (0.65 0.02 0.02) = 0.035% HA ILE 48 - HG2 LYS+ 32 14.28 +/- 0.99 0.239% * 0.4582% (0.26 0.02 0.02) = 0.002% HA1 GLY 71 - HG2 LYS+ 32 15.37 +/- 1.85 0.186% * 0.2497% (0.14 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 11 structures by 0.27 A, eliminated. Peak unassigned. Peak 3458 (3.18, 0.93, 24.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3459 (8.98, 0.93, 24.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3460 (8.61, 1.03, 24.99 ppm): 4 chemical-shift based assignments, quality = 0.254, support = 5.02, residual support = 46.9: HN LYS+ 20 - HG3 LYS+ 20 4.52 +/- 0.32 99.508% * 99.5749% (0.25 5.02 46.86) = 99.999% kept HN SER 85 - HG3 LYS+ 20 14.35 +/- 2.96 0.303% * 0.2450% (0.16 0.02 0.02) = 0.001% HN VAL 80 - HG3 LYS+ 20 17.90 +/- 4.51 0.165% * 0.0843% (0.05 0.02 0.02) = 0.000% HN THR 39 - HG3 LYS+ 20 18.26 +/- 1.29 0.024% * 0.0957% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3461 (7.83, 1.28, 25.06 ppm): 3 chemical-shift based assignments, quality = 0.612, support = 0.0138, residual support = 0.0138: HN LYS+ 63 - HG2 LYS+ 32 18.67 +/- 1.10 38.957% * 59.3595% (0.89 0.02 0.02) = 69.002% kept HN LYS+ 55 - HG2 LYS+ 32 21.60 +/- 1.74 18.764% * 28.8934% (0.43 0.02 0.02) = 16.178% HN ALA 93 - HG2 LYS+ 32 18.64 +/- 2.57 42.278% * 11.7472% (0.18 0.02 0.02) = 14.820% Distance limit 5.50 A violated in 20 structures by 13.17 A, eliminated. Peak unassigned. Peak 3462 (4.78, 1.28, 25.06 ppm): 4 chemical-shift based assignments, quality = 0.528, support = 0.0133, residual support = 0.0133: HA LYS+ 113 - HG2 LYS+ 32 11.93 +/- 2.70 35.039% * 29.4048% (0.79 0.02 0.02) = 66.481% kept HA VAL 40 - HG2 LYS+ 32 10.27 +/- 0.57 59.453% * 5.7421% (0.16 0.02 0.02) = 22.027% HA ASP- 115 - HG2 LYS+ 32 16.25 +/- 1.98 3.618% * 32.1383% (0.87 0.02 0.02) = 7.502% HA PRO 116 - HG2 LYS+ 32 18.50 +/- 2.26 1.890% * 32.7148% (0.88 0.02 0.02) = 3.990% Distance limit 5.50 A violated in 20 structures by 6.43 A, eliminated. Peak unassigned. Peak 3463 (4.51, 1.40, 25.25 ppm): 14 chemical-shift based assignments, quality = 0.0564, support = 1.62, residual support = 19.7: O HA LYS+ 55 - HG3 LYS+ 55 3.16 +/- 0.41 99.923% * 68.9368% (0.06 1.62 19.65) = 99.997% kept HA CYS 123 - HG3 LYS+ 108 14.15 +/- 3.11 0.041% * 2.7178% (0.18 0.02 0.02) = 0.002% HA ALA 103 - HG3 LYS+ 108 14.20 +/- 1.90 0.022% * 2.7178% (0.18 0.02 0.02) = 0.001% HB THR 46 - HG3 LYS+ 55 15.61 +/- 1.85 0.009% * 0.8500% (0.06 0.02 0.02) = 0.000% HA LYS+ 78 - HG3 LYS+ 108 24.48 +/- 4.46 0.002% * 4.9741% (0.33 0.02 0.02) = 0.000% HA SER 77 - HG3 LYS+ 108 23.27 +/- 3.52 0.001% * 3.5247% (0.23 0.02 0.02) = 0.000% HA ASN 76 - HG3 LYS+ 108 22.31 +/- 3.66 0.002% * 1.6122% (0.11 0.02 0.02) = 0.000% HB THR 46 - HG3 LYS+ 108 31.25 +/- 4.81 0.000% * 6.2813% (0.42 0.02 0.02) = 0.000% HA LYS+ 55 - HG3 LYS+ 108 40.20 +/- 5.92 0.000% * 6.2813% (0.42 0.02 0.02) = 0.000% HA LYS+ 78 - HG3 LYS+ 55 31.45 +/- 5.10 0.000% * 0.6731% (0.04 0.02 0.02) = 0.000% HA SER 77 - HG3 LYS+ 55 31.40 +/- 3.60 0.000% * 0.4770% (0.03 0.02 0.02) = 0.000% HA ASN 76 - HG3 LYS+ 55 31.29 +/- 3.18 0.000% * 0.2182% (0.01 0.02 0.02) = 0.000% HA ALA 103 - HG3 LYS+ 55 34.20 +/- 2.85 0.000% * 0.3678% (0.02 0.02 0.02) = 0.000% HA CYS 123 - HG3 LYS+ 55 41.61 +/- 3.35 0.000% * 0.3678% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3464 (4.10, 1.40, 25.25 ppm): 14 chemical-shift based assignments, quality = 0.123, support = 0.0105, residual support = 0.0105: HB THR 106 - HG3 LYS+ 108 8.21 +/- 1.38 21.191% * 9.6302% (0.23 0.02 0.02) = 52.435% kept HA VAL 105 - HG3 LYS+ 108 10.29 +/- 1.39 5.785% * 18.7155% (0.45 0.02 0.02) = 27.818% HA ARG+ 53 - HG3 LYS+ 55 6.21 +/- 1.75 70.118% * 1.0049% (0.02 0.02 1.72) = 18.104% HA THR 46 - HG3 LYS+ 55 13.36 +/- 2.11 1.276% * 1.9442% (0.05 0.02 0.02) = 0.638% HA ALA 70 - HG3 LYS+ 108 21.97 +/- 4.87 0.100% * 19.0936% (0.46 0.02 0.02) = 0.492% HA LYS+ 44 - HG3 LYS+ 55 14.97 +/- 0.94 0.552% * 1.8064% (0.04 0.02 0.02) = 0.256% HA LYS+ 63 - HG3 LYS+ 55 14.82 +/- 2.52 0.934% * 0.7444% (0.02 0.02 0.02) = 0.179% T HA LYS+ 44 - HG3 LYS+ 108 28.58 +/- 4.12 0.011% * 13.3482% (0.32 0.02 0.02) = 0.037% HA THR 46 - HG3 LYS+ 108 33.01 +/- 4.84 0.005% * 14.3666% (0.35 0.02 0.02) = 0.018% HA ALA 70 - HG3 LYS+ 55 27.14 +/- 1.44 0.013% * 2.5839% (0.06 0.02 0.02) = 0.009% HA LYS+ 63 - HG3 LYS+ 108 32.91 +/- 4.08 0.006% * 5.5009% (0.13 0.02 0.02) = 0.008% HA ARG+ 53 - HG3 LYS+ 108 40.61 +/- 6.27 0.002% * 7.4254% (0.18 0.02 0.02) = 0.004% HA VAL 105 - HG3 LYS+ 55 34.86 +/- 4.01 0.004% * 2.5327% (0.06 0.02 0.02) = 0.003% HB THR 106 - HG3 LYS+ 55 37.06 +/- 5.32 0.003% * 1.3032% (0.03 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 20 structures by 2.71 A, eliminated. Peak unassigned. Peak 3465 (2.23, 1.46, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.109, support = 4.51, residual support = 23.7: HG3 GLU- 75 - HG LEU 74 5.09 +/- 0.51 90.008% * 88.6750% (0.11 4.51 23.70) = 99.896% kept HG3 MET 118 - HG LEU 90 9.76 +/- 2.31 7.874% * 0.9788% (0.27 0.02 0.02) = 0.096% HG3 GLU- 18 - HG LEU 74 13.96 +/- 2.43 0.747% * 0.3032% (0.08 0.02 0.02) = 0.003% HB VAL 80 - HG LEU 74 12.65 +/- 1.87 0.743% * 0.1631% (0.05 0.02 0.02) = 0.002% HG3 GLU- 107 - HG LEU 90 22.01 +/- 4.46 0.090% * 0.7925% (0.22 0.02 0.02) = 0.001% HG3 GLU- 18 - HG LEU 90 18.49 +/- 2.53 0.071% * 0.8341% (0.23 0.02 0.02) = 0.001% HG3 GLU- 107 - HG LEU 74 17.94 +/- 2.97 0.114% * 0.2881% (0.08 0.02 0.02) = 0.000% HB VAL 80 - HG LEU 90 18.31 +/- 2.15 0.061% * 0.4487% (0.13 0.02 0.02) = 0.000% HG3 GLU- 109 - HG LEU 90 20.46 +/- 2.63 0.033% * 0.6179% (0.17 0.02 0.02) = 0.000% HG3 GLU- 75 - HG LEU 90 23.76 +/- 3.33 0.015% * 1.0817% (0.30 0.02 0.02) = 0.000% HA1 GLY 58 - HG LEU 74 17.83 +/- 2.16 0.085% * 0.1513% (0.04 0.02 0.02) = 0.000% HG3 MET 126 - HG LEU 90 25.01 +/- 4.29 0.022% * 0.5312% (0.15 0.02 0.02) = 0.000% HG3 GLU- 109 - HG LEU 74 20.57 +/- 2.66 0.034% * 0.2246% (0.06 0.02 0.02) = 0.000% HG2 GLU- 56 - HG LEU 74 21.23 +/- 2.19 0.024% * 0.3177% (0.09 0.02 0.02) = 0.000% HG3 MET 118 - HG LEU 74 22.70 +/- 2.92 0.021% * 0.3558% (0.10 0.02 0.02) = 0.000% HG3 MET 126 - HG LEU 74 24.42 +/- 5.87 0.027% * 0.1931% (0.05 0.02 0.02) = 0.000% HB2 GLU- 50 - HG LEU 74 22.41 +/- 2.20 0.018% * 0.2725% (0.08 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 74 28.35 +/- 1.65 0.004% * 0.3828% (0.11 0.02 0.02) = 0.000% HB2 GLU- 50 - HG LEU 90 36.59 +/- 4.09 0.001% * 0.7497% (0.21 0.02 0.02) = 0.000% HG3 GLU- 54 - HG LEU 74 26.09 +/- 2.51 0.007% * 0.0785% (0.02 0.02 0.02) = 0.000% HG2 GLU- 56 - HG LEU 90 39.02 +/- 3.94 0.001% * 0.8739% (0.24 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 90 41.86 +/- 3.70 0.000% * 1.0533% (0.29 0.02 0.02) = 0.000% HA1 GLY 58 - HG LEU 90 36.34 +/- 3.22 0.001% * 0.4164% (0.12 0.02 0.02) = 0.000% HG3 GLU- 54 - HG LEU 90 40.98 +/- 3.91 0.000% * 0.2160% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.04 A, kept. Peak 3466 (2.23, 1.68, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.176, support = 0.981, residual support = 0.963: HB VAL 80 - HG3 ARG+ 84 4.97 +/- 1.15 93.485% * 61.9485% (0.18 0.98 0.97) = 99.640% kept HG3 GLU- 18 - HG3 ARG+ 84 12.43 +/- 2.45 1.952% * 4.0608% (0.57 0.02 0.02) = 0.136% HG3 MET 118 - HG3 ARG+ 84 15.94 +/- 3.43 1.435% * 4.4382% (0.62 0.02 0.02) = 0.110% HG3 GLU- 75 - HG3 ARG+ 84 12.65 +/- 2.25 1.004% * 4.1798% (0.59 0.02 0.02) = 0.072% HB2 LYS+ 113 - HG3 ARG+ 84 12.89 +/- 2.30 1.880% * 0.8961% (0.13 0.02 0.02) = 0.029% HG3 MET 126 - HG3 ARG+ 84 25.20 +/- 5.05 0.133% * 2.9291% (0.41 0.02 0.02) = 0.007% HG3 GLU- 107 - HG3 ARG+ 84 20.44 +/- 2.27 0.039% * 3.9276% (0.55 0.02 0.02) = 0.003% HG3 GLU- 109 - HG3 ARG+ 84 21.28 +/- 1.72 0.036% * 3.2879% (0.46 0.02 0.02) = 0.002% HB2 GLU- 50 - HG3 ARG+ 84 26.40 +/- 3.01 0.008% * 3.7820% (0.53 0.02 0.02) = 0.000% HG2 GLU- 56 - HG3 ARG+ 84 27.38 +/- 3.70 0.009% * 2.9291% (0.41 0.02 0.02) = 0.000% HA1 GLY 58 - HG3 ARG+ 84 24.33 +/- 3.09 0.013% * 1.6954% (0.24 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 ARG+ 84 32.02 +/- 3.42 0.002% * 4.5279% (0.64 0.02 0.02) = 0.000% HG3 GLU- 54 - HG3 ARG+ 84 30.46 +/- 4.70 0.003% * 1.3975% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.21 A, kept. Not enough quality. Peak unassigned. Peak 3467 (0.28, 1.63, 27.60 ppm): 2 chemical-shift based assignments, quality = 0.507, support = 0.0145, residual support = 0.0145: T QD2 LEU 23 - HG12 ILE 101 14.24 +/- 1.72 60.678% * 63.0873% (0.70 0.02 0.02) = 72.507% kept T QD2 LEU 23 - HG3 ARG+ 84 16.01 +/- 3.16 39.322% * 36.9127% (0.41 0.02 0.02) = 27.493% Distance limit 5.50 A violated in 20 structures by 8.74 A, eliminated. Peak unassigned. Peak 3469 (0.28, 1.46, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.104, support = 0.0191, residual support = 0.0191: QD2 LEU 23 - HG LEU 74 12.22 +/- 1.23 98.339% * 26.6582% (0.11 0.02 0.02) = 95.560% kept QD2 LEU 23 - HG LEU 90 25.38 +/- 2.59 1.661% * 73.3418% (0.30 0.02 0.02) = 4.440% Distance limit 5.50 A violated in 20 structures by 6.72 A, eliminated. Peak unassigned. Peak 3470 (3.99, 0.68, 28.31 ppm): 6 chemical-shift based assignments, quality = 0.513, support = 0.0131, residual support = 0.0131: HA LYS+ 44 - HG12 ILE 19 9.04 +/- 0.77 55.841% * 20.3786% (0.78 0.02 0.02) = 65.726% kept HB THR 95 - HG12 ILE 19 11.11 +/- 1.36 19.746% * 18.3116% (0.70 0.02 0.02) = 20.884% HB THR 39 - HG12 ILE 19 13.28 +/- 1.32 7.442% * 19.3147% (0.74 0.02 0.02) = 8.302% HB THR 38 - HG12 ILE 19 11.69 +/- 1.55 15.671% * 4.0407% (0.15 0.02 0.02) = 3.657% HB3 SER 77 - HG12 ILE 19 19.49 +/- 2.44 0.732% * 19.6428% (0.75 0.02 0.02) = 0.830% HA1 GLY 92 - HG12 ILE 19 19.42 +/- 1.23 0.569% * 18.3116% (0.70 0.02 0.02) = 0.601% Distance limit 5.50 A violated in 20 structures by 3.54 A, eliminated. Peak unassigned. Peak 3471 (4.87, 0.68, 28.31 ppm): 3 chemical-shift based assignments, quality = 0.775, support = 3.29, residual support = 24.8: O HA ILE 19 - HG12 ILE 19 3.37 +/- 0.33 98.548% * 99.1772% (0.78 3.29 24.83) = 99.995% kept HA THR 96 - HG12 ILE 19 7.53 +/- 0.86 1.059% * 0.2957% (0.38 0.02 0.02) = 0.003% HA SER 69 - HG12 ILE 19 9.05 +/- 1.05 0.392% * 0.5270% (0.68 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3472 (0.92, 0.73, 28.28 ppm): 13 chemical-shift based assignments, quality = 0.0934, support = 3.05, residual support = 23.1: HG LEU 74 - HG12 ILE 100 4.56 +/- 0.47 67.586% * 93.8122% (0.09 3.06 23.14) = 99.654% kept QG2 VAL 73 - HG12 ILE 100 7.14 +/- 2.06 15.073% * 0.9623% (0.15 0.02 1.07) = 0.228% QD1 LEU 67 - HG12 ILE 100 8.83 +/- 1.75 3.292% * 0.7387% (0.11 0.02 0.02) = 0.038% QG1 VAL 105 - HG12 ILE 100 10.69 +/- 2.79 4.548% * 0.4182% (0.06 0.02 0.02) = 0.030% QG1 VAL 80 - HG12 ILE 100 11.90 +/- 3.07 4.982% * 0.2536% (0.04 0.02 0.02) = 0.020% QG2 VAL 105 - HG12 ILE 100 11.15 +/- 2.49 1.333% * 0.6170% (0.09 0.02 0.02) = 0.013% HG13 ILE 68 - HG12 ILE 100 11.15 +/- 1.57 0.578% * 0.8145% (0.12 0.02 0.02) = 0.007% QG1 VAL 122 - HG12 ILE 100 12.21 +/- 2.59 1.117% * 0.1570% (0.02 0.02 0.02) = 0.003% QG2 VAL 62 - HG12 ILE 100 12.54 +/- 3.06 0.869% * 0.1570% (0.02 0.02 0.02) = 0.002% QD1 LEU 17 - HG12 ILE 100 13.20 +/- 2.11 0.270% * 0.4561% (0.07 0.02 0.02) = 0.002% QG1 VAL 47 - HG12 ILE 100 14.65 +/- 2.02 0.171% * 0.6580% (0.10 0.02 0.02) = 0.002% QG2 VAL 87 - HG12 ILE 100 18.67 +/- 3.01 0.080% * 0.7774% (0.12 0.02 0.02) = 0.001% HG12 ILE 29 - HG12 ILE 100 17.59 +/- 3.01 0.102% * 0.1781% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3473 (1.39, 0.73, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.0713, support = 3.06, residual support = 23.1: HG LEU 74 - HG12 ILE 100 4.56 +/- 0.47 97.699% * 94.6283% (0.07 3.06 23.14) = 99.982% kept HG2 LYS+ 78 - HG12 ILE 100 12.67 +/- 2.98 1.498% * 0.7635% (0.09 0.02 0.02) = 0.012% QG2 THR 39 - HG12 ILE 100 14.66 +/- 2.06 0.145% * 1.0307% (0.12 0.02 0.02) = 0.002% QG2 THR 38 - HG12 ILE 100 14.32 +/- 2.01 0.180% * 0.5544% (0.06 0.02 0.02) = 0.001% HD3 LYS+ 20 - HG12 ILE 100 17.68 +/- 2.48 0.072% * 1.2758% (0.15 0.02 0.02) = 0.001% QB ALA 42 - HG12 ILE 100 15.07 +/- 1.67 0.099% * 0.6565% (0.08 0.02 0.02) = 0.001% HB3 LYS+ 20 - HG12 ILE 100 15.56 +/- 2.38 0.183% * 0.3003% (0.03 0.02 0.02) = 0.001% QB ALA 37 - HG12 ILE 100 17.75 +/- 2.83 0.073% * 0.5544% (0.06 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 100 18.09 +/- 2.16 0.051% * 0.2362% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3475 (4.17, 1.38, 28.44 ppm): 6 chemical-shift based assignments, quality = 0.13, support = 0.0135, residual support = 0.0135: HA LYS+ 44 - HG13 ILE 19 9.07 +/- 0.57 69.207% * 14.1330% (0.19 0.02 0.02) = 67.662% kept HA VAL 73 - HG13 ILE 19 13.24 +/- 1.23 8.763% * 38.1126% (0.52 0.02 0.02) = 23.102% HA ASP- 82 - HG13 ILE 19 12.69 +/- 2.96 19.769% * 5.4526% (0.07 0.02 0.02) = 7.457% HA GLU- 64 - HG13 ILE 19 17.62 +/- 0.99 1.392% * 12.4354% (0.17 0.02 0.02) = 1.198% HB2 SER 88 - HG13 ILE 19 19.79 +/- 1.73 0.725% * 7.0560% (0.10 0.02 0.02) = 0.354% HA MET 126 - HG13 ILE 19 26.77 +/- 4.10 0.144% * 22.8103% (0.31 0.02 0.02) = 0.227% Distance limit 5.50 A violated in 20 structures by 3.57 A, eliminated. Peak unassigned. Peak 3476 (4.48, 1.39, 28.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3477 (3.29, 1.68, 27.61 ppm): 3 chemical-shift based assignments, quality = 0.326, support = 0.0149, residual support = 0.0149: HA LEU 23 - HG3 ARG+ 84 19.44 +/- 4.46 76.696% * 30.5038% (0.44 0.02 0.02) = 74.520% kept HE3 LYS+ 63 - HG3 ARG+ 84 25.76 +/- 4.25 17.740% * 33.9374% (0.49 0.02 0.02) = 19.177% HD3 ARG+ 53 - HG3 ARG+ 84 30.55 +/- 5.08 5.565% * 35.5587% (0.51 0.02 0.02) = 6.303% Distance limit 5.50 A violated in 20 structures by 13.94 A, eliminated. Peak unassigned. Peak 3478 (3.14, 1.77, 27.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3479 (3.13, 1.56, 27.31 ppm): 8 chemical-shift based assignments, quality = 0.124, support = 0.0114, residual support = 0.0114: HB3 HIS+ 98 - HG LEU 17 10.20 +/- 2.23 53.394% * 14.6441% (0.22 0.02 0.02) = 56.904% kept HE3 LYS+ 81 - HG LEU 17 12.27 +/- 1.80 20.280% * 14.6441% (0.22 0.02 0.02) = 21.613% HE3 LYS+ 117 - HG LEU 17 16.69 +/- 2.82 8.863% * 16.2925% (0.24 0.02 0.02) = 10.509% HD3 PRO 35 - HG LEU 17 15.72 +/- 4.08 14.742% * 7.5688% (0.11 0.02 0.02) = 8.120% HE3 LYS+ 72 - HG LEU 17 18.97 +/- 2.54 1.413% * 15.9699% (0.24 0.02 0.02) = 1.642% HE3 LYS+ 108 - HG LEU 17 21.66 +/- 2.31 0.857% * 16.2925% (0.24 0.02 0.02) = 1.016% HA1 GLY 58 - HG LEU 17 23.89 +/- 1.65 0.327% * 4.3486% (0.06 0.02 0.02) = 0.103% HD2 ARG+ 53 - HG LEU 17 28.94 +/- 3.28 0.125% * 10.2396% (0.15 0.02 0.02) = 0.093% Distance limit 5.50 A violated in 20 structures by 4.70 A, eliminated. Peak unassigned. Peak 3480 (4.55, 1.56, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.25, support = 2.96, residual support = 27.0: O HA LEU 17 - HG LEU 17 3.27 +/- 0.58 99.815% * 98.2965% (0.25 2.96 27.03) = 99.999% kept HA ALA 103 - HG LEU 17 12.35 +/- 1.87 0.121% * 0.5335% (0.20 0.02 0.02) = 0.001% HA THR 79 - HG LEU 17 13.53 +/- 1.78 0.029% * 0.6604% (0.25 0.02 0.02) = 0.000% HA LYS+ 78 - HG LEU 17 15.53 +/- 1.89 0.013% * 0.3243% (0.12 0.02 0.02) = 0.000% HA LYS+ 72 - HG LEU 17 17.17 +/- 3.27 0.022% * 0.1853% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3481 (4.85, 2.04, 27.63 ppm): 9 chemical-shift based assignments, quality = 0.261, support = 0.0149, residual support = 0.0149: HA THR 96 - HG3 PRO 86 9.37 +/- 1.47 32.268% * 29.3693% (0.35 0.02 0.02) = 74.524% kept HA THR 96 - HG2 PRO 86 8.77 +/- 1.05 45.180% * 5.3053% (0.06 0.02 0.02) = 18.849% HA MET 97 - HG3 PRO 86 12.53 +/- 1.94 5.999% * 5.4373% (0.06 0.02 0.02) = 2.565% HA ILE 19 - HG3 PRO 86 13.29 +/- 1.75 4.041% * 7.7417% (0.09 0.02 0.02) = 2.460% HA MET 97 - HG2 PRO 86 12.03 +/- 1.44 7.306% * 0.9822% (0.01 0.02 0.02) = 0.564% HA ILE 19 - HG2 PRO 86 12.88 +/- 1.30 4.676% * 1.3985% (0.02 0.02 0.02) = 0.514% HA THR 96 - HG3 ARG+ 53 26.66 +/- 2.42 0.087% * 34.3512% (0.41 0.02 0.02) = 0.235% HA ILE 19 - HG3 ARG+ 53 22.04 +/- 2.53 0.314% * 9.0549% (0.11 0.02 0.02) = 0.224% HA MET 97 - HG3 ARG+ 53 25.55 +/- 2.79 0.129% * 6.3596% (0.08 0.02 0.02) = 0.064% Distance limit 5.50 A violated in 20 structures by 3.87 A, eliminated. Peak unassigned. Peak 3482 (3.50, 0.81, 27.87 ppm): 6 chemical-shift based assignments, quality = 0.958, support = 0.787, residual support = 0.785: HB3 SER 69 - QD2 LEU 67 4.37 +/- 1.54 73.676% * 96.8455% (0.96 0.79 0.79) = 99.921% kept HB3 SER 69 - HG12 ILE 100 7.30 +/- 2.47 24.745% * 0.1246% (0.05 0.02 0.02) = 0.043% HA1 GLY 30 - QD2 LEU 67 9.76 +/- 0.61 1.201% * 1.8499% (0.72 0.02 0.02) = 0.031% HA ILE 48 - QD2 LEU 67 12.12 +/- 0.90 0.297% * 1.0338% (0.40 0.02 0.02) = 0.004% HA1 GLY 30 - HG12 ILE 100 15.08 +/- 2.05 0.067% * 0.0938% (0.04 0.02 0.02) = 0.000% HA ILE 48 - HG12 ILE 100 20.13 +/- 2.62 0.013% * 0.0524% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Peak 3483 (5.57, 0.81, 27.87 ppm): 2 chemical-shift based assignments, quality = 0.483, support = 5.37, residual support = 51.7: HA LEU 67 - QD2 LEU 67 3.41 +/- 0.33 99.819% * 99.9811% (0.48 5.37 51.68) = 100.000% kept HA LEU 67 - HG12 ILE 100 11.06 +/- 1.66 0.181% * 0.0189% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3484 (7.05, 0.81, 27.87 ppm): 4 chemical-shift based assignments, quality = 0.64, support = 1.39, residual support = 2.29: QE PHE 21 - QD2 LEU 67 4.80 +/- 0.60 72.380% * 97.6552% (0.64 1.39 2.30) = 99.664% kept QD TYR 83 - QD2 LEU 67 7.34 +/- 1.17 10.220% * 2.1640% (0.99 0.02 0.02) = 0.312% QD TYR 83 - HG12 ILE 100 8.02 +/- 2.00 12.095% * 0.1097% (0.05 0.02 0.02) = 0.019% QE PHE 21 - HG12 ILE 100 9.94 +/- 2.16 5.304% * 0.0711% (0.03 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3485 (7.93, 0.81, 27.87 ppm): 2 chemical-shift based assignments, quality = 0.373, support = 0.75, residual support = 5.64: HN LYS+ 72 - QD2 LEU 67 3.96 +/- 0.68 86.306% * 99.8650% (0.37 0.75 5.65) = 99.979% kept HN LYS+ 72 - HG12 ILE 100 7.99 +/- 2.80 13.694% * 0.1350% (0.02 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3486 (8.27, 0.81, 27.87 ppm): 12 chemical-shift based assignments, quality = 0.197, support = 5.32, residual support = 51.7: HN LEU 67 - QD2 LEU 67 2.66 +/- 0.93 99.400% * 94.5746% (0.20 5.32 51.68) = 99.999% kept HN LYS+ 81 - QD2 LEU 67 13.03 +/- 1.08 0.036% * 0.3556% (0.20 0.02 0.02) = 0.000% HN ASP- 28 - QD2 LEU 67 14.53 +/- 0.86 0.017% * 0.6743% (0.37 0.02 0.02) = 0.000% HN THR 106 - QD2 LEU 67 16.71 +/- 2.17 0.007% * 1.3047% (0.72 0.02 0.02) = 0.000% HN ASP- 115 - QD2 LEU 67 18.01 +/- 0.97 0.004% * 1.4387% (0.80 0.02 0.02) = 0.000% HN LEU 67 - HG12 ILE 100 9.41 +/- 2.09 0.287% * 0.0180% (0.01 0.02 0.02) = 0.000% HN LYS+ 81 - HG12 ILE 100 14.83 +/- 2.97 0.211% * 0.0180% (0.01 0.02 0.02) = 0.000% HN ASN 89 - QD2 LEU 67 21.78 +/- 2.23 0.002% * 1.3731% (0.76 0.02 0.02) = 0.000% HN THR 106 - HG12 ILE 100 13.90 +/- 2.35 0.028% * 0.0661% (0.04 0.02 0.02) = 0.000% HN ASP- 115 - HG12 ILE 100 19.29 +/- 2.47 0.004% * 0.0729% (0.04 0.02 0.02) = 0.000% HN ASN 89 - HG12 ILE 100 24.44 +/- 3.61 0.002% * 0.0696% (0.04 0.02 0.02) = 0.000% HN ASP- 28 - HG12 ILE 100 21.55 +/- 2.58 0.002% * 0.0342% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3487 (4.18, 0.93, 28.37 ppm): 18 chemical-shift based assignments, quality = 0.0707, support = 0.01, residual support = 0.778: HA LYS+ 44 - HG12 ILE 68 5.51 +/- 1.07 48.315% * 3.5500% (0.14 0.02 1.56) = 50.002% kept T HA LYS+ 44 - HG13 ILE 68 6.64 +/- 0.99 14.383% * 3.7367% (0.15 0.02 1.56) = 15.668% T HA VAL 73 - QD1 LEU 67 7.32 +/- 0.89 8.512% * 5.1429% (0.20 0.02 0.02) = 12.762% T HA LYS+ 44 - QD1 LEU 67 6.80 +/- 1.13 20.751% * 1.6988% (0.07 0.02 0.86) = 10.276% T HA GLU- 64 - QD1 LEU 67 8.06 +/- 0.87 5.299% * 3.7345% (0.15 0.02 0.02) = 5.769% T HA VAL 73 - HG13 ILE 68 11.68 +/- 0.92 0.570% * 11.3124% (0.45 0.02 0.02) = 1.878% T HA VAL 73 - HG12 ILE 68 11.88 +/- 1.03 0.458% * 10.7473% (0.43 0.02 0.02) = 1.434% HA ASP- 82 - HG13 ILE 68 13.86 +/- 3.04 0.485% * 4.9164% (0.20 0.02 0.02) = 0.695% HA ASP- 82 - HG12 ILE 68 14.39 +/- 3.43 0.448% * 4.6707% (0.19 0.02 0.02) = 0.610% HA GLU- 64 - HG12 ILE 68 14.40 +/- 0.89 0.127% * 7.8041% (0.31 0.02 0.02) = 0.288% HA ASP- 82 - QD1 LEU 67 13.19 +/- 2.32 0.379% * 2.2351% (0.09 0.02 0.02) = 0.247% T HA GLU- 64 - HG13 ILE 68 15.38 +/- 0.45 0.092% * 8.2145% (0.33 0.02 0.02) = 0.220% T HA GLU- 109 - HG13 ILE 68 19.93 +/- 4.02 0.079% * 2.3666% (0.09 0.02 0.02) = 0.055% HA GLU- 109 - HG12 ILE 68 20.71 +/- 4.04 0.053% * 2.2484% (0.09 0.02 0.02) = 0.035% HA MET 126 - QD1 LEU 67 24.08 +/- 5.22 0.017% * 5.0187% (0.20 0.02 0.02) = 0.025% HA MET 126 - HG13 ILE 68 27.59 +/- 4.64 0.005% * 11.0393% (0.44 0.02 0.02) = 0.017% HA MET 126 - HG12 ILE 68 28.24 +/- 4.76 0.004% * 10.4877% (0.42 0.02 0.02) = 0.013% T HA GLU- 109 - QD1 LEU 67 20.94 +/- 3.23 0.023% * 1.0759% (0.04 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 8 structures by 0.47 A, eliminated. Peak unassigned. Peak 3488 (8.87, 0.93, 28.37 ppm): 6 chemical-shift based assignments, quality = 0.405, support = 4.89, residual support = 35.4: HN ILE 68 - HG12 ILE 68 3.70 +/- 0.61 57.112% * 98.4760% (0.41 4.90 35.44) = 99.767% kept HN ILE 68 - HG13 ILE 68 4.32 +/- 0.25 21.213% * 0.4231% (0.43 0.02 35.44) = 0.159% HN ILE 68 - QD1 LEU 67 4.44 +/- 0.56 21.580% * 0.1924% (0.19 0.02 32.71) = 0.074% HN ASP- 36 - HG13 ILE 68 13.21 +/- 0.96 0.035% * 0.3778% (0.38 0.02 0.02) = 0.000% HN ASP- 36 - HG12 ILE 68 13.61 +/- 1.21 0.033% * 0.3589% (0.36 0.02 0.02) = 0.000% HN ASP- 36 - QD1 LEU 67 13.68 +/- 1.62 0.027% * 0.1718% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3489 (8.87, 1.38, 28.37 ppm): 2 chemical-shift based assignments, quality = 0.451, support = 0.0197, residual support = 1.87: HN ILE 68 - HG13 ILE 19 7.48 +/- 0.51 98.134% * 52.8303% (0.46 0.02 1.90) = 98.331% kept HN ASP- 36 - HG13 ILE 19 14.66 +/- 0.52 1.866% * 47.1697% (0.41 0.02 0.02) = 1.669% Distance limit 5.50 A violated in 20 structures by 1.98 A, eliminated. Peak unassigned. Peak 3490 (9.25, 1.40, 27.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3491 (7.89, 1.63, 26.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3492 (9.09, 1.78, 27.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3494 (7.33, 1.77, 27.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3495 (7.33, 1.66, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.894, support = 4.48, residual support = 37.1: HN ARG+ 84 - HG3 ARG+ 84 2.02 +/- 0.47 99.986% * 97.0286% (0.89 4.48 37.12) = 100.000% kept HN ARG+ 84 - HG12 ILE 101 11.52 +/- 2.69 0.008% * 0.1177% (0.24 0.02 0.02) = 0.000% QD PHE 34 - HG3 ARG+ 84 16.51 +/- 2.98 0.002% * 0.4663% (0.96 0.02 0.02) = 0.000% QE PHE 34 - HG3 ARG+ 84 16.11 +/- 2.34 0.001% * 0.4191% (0.86 0.02 0.02) = 0.000% HZ PHE 34 - HG3 ARG+ 84 18.02 +/- 2.37 0.001% * 0.4191% (0.86 0.02 0.02) = 0.000% HN VAL 47 - HG3 ARG+ 84 20.84 +/- 2.28 0.000% * 0.4460% (0.92 0.02 0.02) = 0.000% QD PHE 34 - HG12 ILE 101 16.70 +/- 2.06 0.001% * 0.1266% (0.26 0.02 0.02) = 0.000% QE PHE 34 - HG12 ILE 101 16.51 +/- 1.97 0.001% * 0.1138% (0.23 0.02 0.02) = 0.000% HN VAL 47 - HG12 ILE 101 19.09 +/- 1.77 0.000% * 0.1211% (0.25 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 ARG+ 84 24.43 +/- 4.21 0.000% * 0.4191% (0.86 0.02 0.02) = 0.000% HZ PHE 34 - HG12 ILE 101 18.68 +/- 2.35 0.000% * 0.1138% (0.23 0.02 0.02) = 0.000% HZ2 TRP 51 - HG12 ILE 101 22.36 +/- 2.12 0.000% * 0.1138% (0.23 0.02 0.02) = 0.000% HN ILE 48 - HG3 ARG+ 84 21.59 +/- 2.58 0.000% * 0.0746% (0.15 0.02 0.02) = 0.000% HN ILE 48 - HG12 ILE 101 19.64 +/- 1.89 0.000% * 0.0202% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3496 (9.31, 1.57, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.663, support = 0.0159, residual support = 0.0159: HN ILE 29 - HG LEU 17 15.84 +/- 1.52 65.475% * 67.0156% (0.84 0.02 0.02) = 79.394% kept HN LEU 23 - HG LEU 17 17.62 +/- 1.38 34.525% * 32.9844% (0.41 0.02 0.02) = 20.606% Distance limit 5.50 A violated in 20 structures by 10.34 A, eliminated. Peak unassigned. Peak 3499 (8.50, 1.58, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.105, support = 5.28, residual support = 29.3: HN GLU- 18 - HG LEU 17 4.61 +/- 0.86 100.000% *100.0000% (0.10 5.28 29.34) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 3500 (8.98, 1.58, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.114, support = 0.02, residual support = 0.02: HN MET 97 - HG LEU 17 5.97 +/- 1.62 100.000% *100.0000% (0.11 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 13 structures by 0.88 A, eliminated. Peak unassigned. Peak 3501 (9.08, 2.10, 28.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3502 (9.08, 2.01, 28.93 ppm): 4 chemical-shift based assignments, quality = 0.115, support = 0.0109, residual support = 0.0109: HN LYS+ 66 - HB3 GLU- 45 10.24 +/- 2.06 31.519% * 40.1429% (0.21 0.02 0.02) = 54.476% kept HN LYS+ 66 - HB2 GLU- 45 9.48 +/- 2.07 50.742% * 11.6896% (0.06 0.02 0.02) = 25.538% HN GLU- 54 - HB3 GLU- 45 13.29 +/- 1.28 10.267% * 37.3045% (0.20 0.02 0.02) = 16.491% HN GLU- 54 - HB2 GLU- 45 13.55 +/- 1.28 7.471% * 10.8630% (0.06 0.02 0.02) = 3.494% Distance limit 5.50 A violated in 20 structures by 4.74 A, eliminated. Peak unassigned. Peak 3503 (4.25, 2.01, 28.93 ppm): 34 chemical-shift based assignments, quality = 0.0442, support = 1.83, residual support = 7.38: HA ALA 42 - HB3 GLU- 45 3.05 +/- 0.80 39.081% * 63.2491% (0.06 2.51 10.12) = 72.920% kept HA ALA 42 - HB2 GLU- 45 2.99 +/- 0.98 48.914% * 18.6096% (0.02 2.54 10.12) = 26.853% HA PRO 59 - HB3 GLU- 45 8.80 +/- 2.63 1.042% * 1.8108% (0.22 0.02 0.02) = 0.056% HA SER 49 - HB3 GLU- 45 5.94 +/- 1.32 1.447% * 1.1714% (0.14 0.02 0.02) = 0.050% HA SER 49 - HB2 GLU- 45 6.55 +/- 1.37 4.231% * 0.3411% (0.04 0.02 0.02) = 0.043% HA PRO 59 - HB2 GLU- 45 8.67 +/- 2.69 1.922% * 0.5273% (0.06 0.02 0.02) = 0.030% HA GLU- 56 - HB3 GLU- 45 9.14 +/- 2.39 0.573% * 1.3839% (0.17 0.02 0.02) = 0.023% HB3 SER 49 - HB3 GLU- 45 6.09 +/- 1.51 1.558% * 0.4032% (0.05 0.02 0.02) = 0.019% HD3 PRO 59 - HB3 GLU- 45 9.28 +/- 1.55 0.211% * 0.3171% (0.04 0.02 0.02) = 0.002% HB3 SER 49 - HB2 GLU- 45 6.83 +/- 1.46 0.509% * 0.1174% (0.01 0.02 0.02) = 0.002% HA GLU- 56 - HB2 GLU- 45 9.29 +/- 2.17 0.144% * 0.4030% (0.05 0.02 0.02) = 0.002% HD3 PRO 59 - HB2 GLU- 45 9.11 +/- 1.67 0.257% * 0.0923% (0.01 0.02 0.02) = 0.001% HA VAL 65 - HB3 GLU- 45 10.90 +/- 1.75 0.033% * 0.4032% (0.05 0.02 0.02) = 0.000% HA VAL 65 - HB2 GLU- 45 10.12 +/- 1.68 0.049% * 0.1174% (0.01 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 45 14.95 +/- 1.80 0.004% * 1.3149% (0.16 0.02 0.02) = 0.000% HA PRO 52 - HB3 GLU- 45 12.83 +/- 1.33 0.009% * 0.3171% (0.04 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 45 15.12 +/- 1.82 0.004% * 0.3829% (0.05 0.02 0.02) = 0.000% HA PRO 52 - HB2 GLU- 45 13.31 +/- 1.52 0.009% * 0.0923% (0.01 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 45 20.24 +/- 0.68 0.001% * 1.0983% (0.13 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 45 21.29 +/- 1.84 0.000% * 0.9527% (0.11 0.02 0.02) = 0.000% HA ARG+ 84 - HB3 GLU- 45 22.97 +/- 2.55 0.000% * 0.4515% (0.05 0.02 0.02) = 0.000% HA GLU- 18 - HB2 GLU- 45 20.04 +/- 0.55 0.001% * 0.3198% (0.04 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 GLU- 45 26.74 +/- 1.30 0.000% * 1.5708% (0.19 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 45 20.52 +/- 1.21 0.000% * 0.2774% (0.03 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 45 31.64 +/- 4.59 0.000% * 1.8068% (0.22 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 45 25.21 +/- 2.08 0.000% * 0.3171% (0.04 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 45 26.48 +/- 1.25 0.000% * 0.4574% (0.06 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 45 22.56 +/- 1.87 0.000% * 0.1315% (0.02 0.02 0.02) = 0.000% HA LYS+ 110 - HB3 GLU- 45 28.54 +/- 3.74 0.000% * 0.4515% (0.05 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 45 31.23 +/- 4.25 0.000% * 0.5261% (0.06 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 45 24.87 +/- 1.57 0.000% * 0.0923% (0.01 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 GLU- 45 28.17 +/- 3.54 0.000% * 0.1315% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 45 34.27 +/- 2.31 0.000% * 0.2794% (0.03 0.02 0.02) = 0.000% HA ALA 91 - HB2 GLU- 45 33.98 +/- 2.28 0.000% * 0.0814% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3504 (4.25, 2.10, 28.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3505 (8.35, 2.39, 29.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3506 (7.13, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3507 (8.46, 3.20, 30.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3508 (1.57, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3509 (2.88, 1.58, 30.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3510 (4.21, 1.90, 30.28 ppm): 22 chemical-shift based assignments, quality = 0.242, support = 0.0199, residual support = 19.9: HA GLU- 64 - HD3 LYS+ 63 3.67 +/- 0.67 99.122% * 10.1132% (0.24 0.02 19.94) = 99.722% kept HA ASP- 82 - HB2 GLU- 75 11.47 +/- 1.98 0.324% * 2.5781% (0.06 0.02 0.02) = 0.083% HA ALA 42 - HD3 LYS+ 63 13.70 +/- 1.84 0.072% * 8.4473% (0.20 0.02 0.02) = 0.060% HB3 SER 49 - HD3 LYS+ 63 16.05 +/- 2.50 0.035% * 9.5667% (0.23 0.02 0.02) = 0.033% HA LYS+ 44 - HD3 LYS+ 63 12.78 +/- 0.94 0.080% * 3.1737% (0.08 0.02 0.02) = 0.025% T HA MET 126 - HB2 GLU- 75 20.13 +/- 6.44 0.165% * 1.2219% (0.03 0.02 0.02) = 0.020% HA SER 49 - HD3 LYS+ 63 14.92 +/- 1.84 0.038% * 3.4728% (0.08 0.02 0.02) = 0.013% HA ASP- 82 - HD3 LYS+ 63 21.95 +/- 5.59 0.009% * 13.1745% (0.32 0.02 0.02) = 0.012% HA GLU- 54 - HD3 LYS+ 63 16.47 +/- 2.80 0.038% * 2.7562% (0.07 0.02 0.02) = 0.011% HA LYS+ 110 - HB2 GLU- 75 16.21 +/- 3.30 0.040% * 1.7630% (0.04 0.02 0.02) = 0.007% T HA GLU- 109 - HB2 GLU- 75 18.02 +/- 2.98 0.014% * 2.7012% (0.06 0.02 0.02) = 0.004% T HA GLU- 64 - HB2 GLU- 75 17.53 +/- 2.33 0.017% * 1.9790% (0.05 0.02 0.02) = 0.003% T HA GLU- 18 - HB2 GLU- 75 16.56 +/- 2.36 0.026% * 0.7577% (0.02 0.02 0.02) = 0.002% HA GLU- 18 - HD3 LYS+ 63 24.21 +/- 2.02 0.002% * 3.8723% (0.09 0.02 0.02) = 0.001% HA ALA 42 - HB2 GLU- 75 21.15 +/- 0.98 0.004% * 1.6530% (0.04 0.02 0.02) = 0.001% T HA LYS+ 44 - HB2 GLU- 75 18.38 +/- 1.23 0.010% * 0.6211% (0.01 0.02 0.02) = 0.001% HA GLU- 109 - HD3 LYS+ 63 31.84 +/- 3.65 0.000% * 13.8039% (0.33 0.02 0.02) = 0.001% HA LYS+ 110 - HD3 LYS+ 63 30.04 +/- 3.97 0.001% * 9.0096% (0.22 0.02 0.02) = 0.000% HA MET 126 - HD3 LYS+ 63 36.01 +/- 8.54 0.000% * 6.2440% (0.15 0.02 0.02) = 0.000% HB3 SER 49 - HB2 GLU- 75 26.69 +/- 1.78 0.001% * 1.8721% (0.04 0.02 0.02) = 0.000% HA SER 49 - HB2 GLU- 75 26.39 +/- 1.74 0.001% * 0.6796% (0.02 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 75 31.11 +/- 2.55 0.000% * 0.5393% (0.01 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3511 (2.25, 1.90, 30.28 ppm): 14 chemical-shift based assignments, quality = 0.037, support = 2.38, residual support = 21.1: O HG3 GLU- 75 - HB2 GLU- 75 2.90 +/- 0.14 99.527% * 75.9411% (0.04 2.38 21.10) = 99.980% kept HG2 GLU- 56 - HD3 LYS+ 63 11.58 +/- 2.84 0.161% * 4.9997% (0.29 0.02 0.02) = 0.011% HA1 GLY 58 - HD3 LYS+ 63 8.82 +/- 1.72 0.257% * 2.3873% (0.14 0.02 0.02) = 0.008% HB VAL 80 - HB2 GLU- 75 12.57 +/- 2.25 0.039% * 1.1179% (0.06 0.02 0.02) = 0.001% HG3 GLU- 75 - HD3 LYS+ 63 19.35 +/- 3.54 0.004% * 3.2632% (0.19 0.02 0.02) = 0.000% HB VAL 80 - HD3 LYS+ 63 23.54 +/- 3.56 0.001% * 5.7128% (0.33 0.02 0.02) = 0.000% HB3 PRO 52 - HD3 LYS+ 63 20.13 +/- 2.36 0.001% * 1.9661% (0.11 0.02 0.02) = 0.000% HG3 GLU- 18 - HB2 GLU- 75 16.70 +/- 3.02 0.007% * 0.1740% (0.01 0.02 0.02) = 0.000% HG3 MET 118 - HB2 GLU- 75 21.49 +/- 3.75 0.002% * 0.2812% (0.02 0.02 0.02) = 0.000% HG3 GLU- 18 - HD3 LYS+ 63 23.45 +/- 2.19 0.000% * 0.8893% (0.05 0.02 0.02) = 0.000% HA1 GLY 58 - HB2 GLU- 75 22.61 +/- 2.55 0.001% * 0.4672% (0.03 0.02 0.02) = 0.000% HG2 GLU- 56 - HB2 GLU- 75 26.07 +/- 2.37 0.000% * 0.9784% (0.06 0.02 0.02) = 0.000% HG3 MET 118 - HD3 LYS+ 63 35.52 +/- 3.90 0.000% * 1.4372% (0.08 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 GLU- 75 33.24 +/- 1.94 0.000% * 0.3847% (0.02 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 3512 (1.91, 1.90, 30.28 ppm): 1 diagonal assignment: HD3 LYS+ 63 - HD3 LYS+ 63 (0.33) kept Peak 3513 (4.93, 1.90, 30.85 ppm): 6 chemical-shift based assignments, quality = 0.447, support = 2.83, residual support = 29.3: O HA GLN 102 - HB3 GLN 102 2.74 +/- 0.22 99.965% * 96.4739% (0.45 2.83 29.32) = 100.000% kept HA HIS+ 98 - HB3 GLN 102 11.75 +/- 1.40 0.032% * 0.8899% (0.58 0.02 0.02) = 0.000% HA ALA 33 - HB3 GLN 102 18.51 +/- 2.12 0.002% * 0.6816% (0.45 0.02 0.02) = 0.000% HA HIS+ 98 - HB3 GLU- 56 21.67 +/- 2.44 0.001% * 0.7721% (0.51 0.02 0.02) = 0.000% HA ALA 33 - HB3 GLU- 56 21.25 +/- 1.81 0.001% * 0.5913% (0.39 0.02 0.02) = 0.000% HA GLN 102 - HB3 GLU- 56 28.69 +/- 2.68 0.000% * 0.5913% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3514 (8.50, 2.03, 31.51 ppm): 1 chemical-shift based assignment, quality = 0.039, support = 5.03, residual support = 39.1: O HN GLU- 18 - HB2 GLU- 18 3.54 +/- 0.44 100.000% *100.0000% (0.04 5.03 39.12) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3516 (8.18, 2.49, 31.14 ppm): 5 chemical-shift based assignments, quality = 0.46, support = 4.01, residual support = 23.3: HN SER 41 - HB VAL 40 3.81 +/- 0.41 98.902% * 98.7991% (0.46 4.01 23.29) = 99.996% kept HN ALA 33 - HB VAL 40 8.89 +/- 1.12 1.064% * 0.3567% (0.33 0.02 0.02) = 0.004% HN SER 77 - HB VAL 40 16.21 +/- 1.93 0.032% * 0.1691% (0.16 0.02 0.02) = 0.000% HN ASN 119 - HB VAL 40 26.48 +/- 2.47 0.001% * 0.4658% (0.44 0.02 0.02) = 0.000% HN LYS+ 117 - HB VAL 40 26.29 +/- 2.65 0.001% * 0.2093% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3517 (4.81, 2.03, 31.51 ppm): 5 chemical-shift based assignments, quality = 0.0335, support = 0.0132, residual support = 10.7: HA LYS+ 113 - HB2 GLU- 18 6.03 +/- 1.24 65.944% * 20.6000% (0.05 0.02 16.30) = 65.802% kept HA MET 97 - HB2 GLU- 18 7.10 +/- 1.22 30.142% * 22.2662% (0.06 0.02 0.47) = 32.511% HA ASP- 115 - HB2 GLU- 18 10.41 +/- 1.37 3.170% * 7.4118% (0.02 0.02 0.02) = 1.138% HA PRO 116 - HB2 GLU- 18 13.32 +/- 1.37 0.646% * 11.7669% (0.03 0.02 0.02) = 0.368% HA GLU- 107 - HB2 GLU- 18 18.76 +/- 2.20 0.099% * 37.9551% (0.09 0.02 0.02) = 0.181% Distance limit 5.50 A violated in 14 structures by 0.83 A, eliminated. Peak unassigned. Peak 3518 (2.48, 2.48, 31.16 ppm): 1 diagonal assignment: HB VAL 40 - HB VAL 40 (0.60) kept Peak 3519 (0.71, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3520 (0.72, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3521 (1.35, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3522 (1.34, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3523 (1.64, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3524 (1.65, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3525 (4.93, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3526 (4.93, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3527 (5.19, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3528 (5.19, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3529 (8.96, 1.22, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3530 (8.96, 1.33, 30.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3531 (8.97, 1.72, 31.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3532 (8.37, 1.92, 30.87 ppm): 8 chemical-shift based assignments, quality = 0.243, support = 3.39, residual support = 13.0: HN ALA 103 - HB3 GLN 102 4.44 +/- 0.18 99.579% * 92.5561% (0.24 3.39 12.96) = 99.995% kept HN GLY 71 - HB3 GLN 102 13.79 +/- 1.75 0.149% * 1.4357% (0.64 0.02 0.02) = 0.002% HN LYS+ 108 - HB3 GLN 102 13.90 +/- 1.71 0.152% * 0.9710% (0.43 0.02 0.02) = 0.002% HN GLU- 109 - HB3 GLN 102 15.10 +/- 1.98 0.109% * 0.4451% (0.20 0.02 0.02) = 0.001% HN GLY 71 - HB3 GLU- 56 22.03 +/- 2.32 0.009% * 1.9403% (0.86 0.02 0.02) = 0.000% HN ALA 103 - HB3 GLU- 56 30.01 +/- 2.59 0.001% * 0.7380% (0.33 0.02 0.02) = 0.000% HN LYS+ 108 - HB3 GLU- 56 35.70 +/- 4.50 0.001% * 1.3122% (0.58 0.02 0.02) = 0.000% HN GLU- 109 - HB3 GLU- 56 35.30 +/- 4.96 0.001% * 0.6015% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3533 (8.79, 1.72, 31.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3534 (8.50, 1.77, 31.52 ppm): 4 chemical-shift based assignments, quality = 0.0912, support = 5.3, residual support = 39.1: O HN GLU- 18 - HB3 GLU- 18 2.92 +/- 0.52 98.626% * 98.9826% (0.09 5.30 39.12) = 99.991% kept HN GLU- 18 - HB2 ARG+ 84 9.54 +/- 2.27 1.302% * 0.6889% (0.17 0.02 0.02) = 0.009% HN GLY 92 - HB2 ARG+ 84 11.56 +/- 2.08 0.054% * 0.2131% (0.05 0.02 0.02) = 0.000% HN GLY 92 - HB3 GLU- 18 13.68 +/- 1.11 0.018% * 0.1155% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3535 (3.88, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3536 (2.90, 2.91, 31.92 ppm): 1 diagonal assignment: HB2 HIS+ 98 - HB2 HIS+ 98 (0.38) kept Peak 3537 (1.63, 2.91, 31.92 ppm): 11 chemical-shift based assignments, quality = 0.205, support = 2.05, residual support = 6.31: HB3 MET 97 - HB2 HIS+ 98 5.09 +/- 0.67 68.236% * 88.6731% (0.21 2.07 6.35) = 99.309% kept HG12 ILE 101 - HB2 HIS+ 98 9.38 +/- 2.43 10.913% * 1.7666% (0.43 0.02 0.46) = 0.316% HB ILE 100 - HB2 HIS+ 98 8.53 +/- 1.53 7.452% * 1.7666% (0.43 0.02 0.02) = 0.216% HB2 LEU 67 - HB2 HIS+ 98 10.87 +/- 1.74 1.378% * 1.7666% (0.43 0.02 0.02) = 0.040% HB3 ARG+ 22 - HB2 HIS+ 98 11.84 +/- 3.23 1.689% * 1.0069% (0.24 0.02 0.02) = 0.028% HG3 ARG+ 84 - HB2 HIS+ 98 12.15 +/- 3.09 3.138% * 0.4772% (0.11 0.02 0.02) = 0.025% HB3 LEU 17 - HB2 HIS+ 98 9.65 +/- 2.13 3.887% * 0.3352% (0.08 0.02 0.02) = 0.021% HG3 LYS+ 78 - HB2 HIS+ 98 15.16 +/- 3.32 0.812% * 1.2380% (0.30 0.02 0.02) = 0.017% HG2 LYS+ 110 - HB2 HIS+ 98 15.17 +/- 4.64 1.107% * 0.5907% (0.14 0.02 0.02) = 0.011% HG3 LYS+ 110 - HB2 HIS+ 98 15.01 +/- 4.52 1.145% * 0.5321% (0.13 0.02 0.02) = 0.010% HG LEU 23 - HB2 HIS+ 98 14.03 +/- 2.25 0.243% * 1.8469% (0.44 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 2 structures by 0.07 A, kept. Peak 3538 (1.36, 2.91, 31.92 ppm): 8 chemical-shift based assignments, quality = 0.318, support = 0.0159, residual support = 1.27: HG13 ILE 19 - HB2 HIS+ 98 5.23 +/- 0.72 74.799% * 14.3748% (0.40 0.02 1.60) = 79.544% kept HB3 LYS+ 20 - HB2 HIS+ 98 9.27 +/- 2.27 6.716% * 16.5718% (0.46 0.02 0.02) = 8.234% HG LEU 74 - HB2 HIS+ 98 8.77 +/- 1.44 9.280% * 8.7924% (0.24 0.02 0.02) = 6.036% HB2 LEU 17 - HB2 HIS+ 98 9.55 +/- 1.85 4.405% * 5.6528% (0.16 0.02 0.02) = 1.842% QG2 THR 39 - HB2 HIS+ 98 12.78 +/- 2.32 2.225% * 10.0513% (0.28 0.02 0.02) = 1.655% HG2 LYS+ 78 - HB2 HIS+ 98 15.42 +/- 3.38 1.353% * 13.2697% (0.37 0.02 0.02) = 1.328% HG3 ARG+ 22 - HB2 HIS+ 98 13.30 +/- 3.56 1.071% * 14.8621% (0.41 0.02 0.02) = 1.177% QB ALA 91 - HB2 HIS+ 98 15.86 +/- 1.76 0.151% * 16.4251% (0.46 0.02 0.02) = 0.183% Distance limit 5.50 A violated in 8 structures by 0.12 A, eliminated. Peak unassigned. Peak 3539 (0.74, 2.91, 31.92 ppm): 7 chemical-shift based assignments, quality = 0.385, support = 1.47, residual support = 5.1: QD1 ILE 68 - HB2 HIS+ 98 4.36 +/- 1.08 87.573% * 95.9774% (0.38 1.47 5.11) = 99.908% kept QG2 VAL 40 - HB2 HIS+ 98 9.25 +/- 2.36 5.266% * 0.9480% (0.28 0.02 0.02) = 0.059% HG LEU 74 - HB2 HIS+ 98 8.77 +/- 1.44 3.355% * 0.2859% (0.08 0.02 0.02) = 0.011% HG3 LYS+ 66 - HB2 HIS+ 98 11.62 +/- 2.26 0.550% * 1.5630% (0.46 0.02 0.02) = 0.010% HG12 ILE 100 - HB2 HIS+ 98 9.19 +/- 1.59 2.852% * 0.2737% (0.08 0.02 0.02) = 0.009% HG3 LYS+ 44 - HB2 HIS+ 98 12.90 +/- 1.74 0.161% * 0.6426% (0.19 0.02 0.02) = 0.001% QG2 ILE 48 - HB2 HIS+ 98 12.36 +/- 1.71 0.244% * 0.3093% (0.09 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 3540 (3.16, 3.15, 31.92 ppm): 1 diagonal assignment: HB3 HIS+ 98 - HB3 HIS+ 98 (0.29) kept Peak 3541 (1.64, 3.15, 31.92 ppm): 9 chemical-shift based assignments, quality = 0.321, support = 0.012, residual support = 3.81: HB3 MET 97 - HB3 HIS+ 98 5.87 +/- 0.82 45.661% * 17.8364% (0.53 0.02 6.35) = 59.977% kept HG12 ILE 101 - HB3 HIS+ 98 8.39 +/- 2.74 25.389% * 9.6806% (0.29 0.02 0.46) = 18.101% HB ILE 100 - HB3 HIS+ 98 7.53 +/- 1.78 19.961% * 9.6806% (0.29 0.02 0.02) = 14.231% HG3 ARG+ 84 - HB3 HIS+ 98 11.99 +/- 3.07 3.421% * 13.6614% (0.41 0.02 0.02) = 3.441% HB2 LEU 67 - HB3 HIS+ 98 10.38 +/- 1.66 3.120% * 9.6806% (0.29 0.02 0.02) = 2.225% HB3 ARG+ 22 - HB3 HIS+ 98 12.28 +/- 3.04 1.070% * 18.8135% (0.56 0.02 0.02) = 1.483% HG3 LYS+ 78 - HB3 HIS+ 98 14.33 +/- 3.33 1.169% * 4.4278% (0.13 0.02 0.02) = 0.381% HG LEU 23 - HB3 HIS+ 98 14.37 +/- 1.95 0.183% * 11.2598% (0.34 0.02 0.02) = 0.152% HB3 MET 126 - HB3 HIS+ 98 24.31 +/- 4.47 0.025% * 4.9592% (0.15 0.02 0.02) = 0.009% Distance limit 5.50 A violated in 13 structures by 0.57 A, eliminated. Peak unassigned. Peak 3542 (1.36, 3.15, 31.92 ppm): 8 chemical-shift based assignments, quality = 0.351, support = 0.0136, residual support = 1.08: HG13 ILE 19 - HB3 HIS+ 98 6.03 +/- 0.75 59.489% * 14.3748% (0.52 0.02 1.60) = 67.854% kept HG LEU 74 - HB3 HIS+ 98 7.68 +/- 1.35 23.510% * 8.7924% (0.32 0.02 0.02) = 16.402% HB3 LYS+ 20 - HB3 HIS+ 98 10.34 +/- 1.81 4.301% * 16.5718% (0.60 0.02 0.02) = 5.656% HG2 LYS+ 78 - HB3 HIS+ 98 14.57 +/- 3.37 4.103% * 13.2697% (0.48 0.02 0.02) = 4.321% HB2 LEU 17 - HB3 HIS+ 98 10.10 +/- 1.80 4.835% * 5.6528% (0.20 0.02 0.02) = 2.169% QG2 THR 39 - HB3 HIS+ 98 12.69 +/- 2.23 2.257% * 10.0513% (0.36 0.02 0.02) = 1.800% HG3 ARG+ 22 - HB3 HIS+ 98 13.89 +/- 3.29 1.310% * 14.8621% (0.53 0.02 0.02) = 1.545% QB ALA 91 - HB3 HIS+ 98 16.05 +/- 1.43 0.195% * 16.4251% (0.59 0.02 0.02) = 0.254% Distance limit 5.50 A violated in 16 structures by 0.65 A, eliminated. Peak unassigned. Peak 3543 (0.74, 3.15, 31.92 ppm): 7 chemical-shift based assignments, quality = 0.497, support = 1.11, residual support = 5.1: QD1 ILE 68 - HB3 HIS+ 98 4.55 +/- 1.00 77.105% * 94.7331% (0.50 1.11 5.11) = 99.794% kept QG2 VAL 40 - HB3 HIS+ 98 8.84 +/- 2.37 5.820% * 1.2413% (0.36 0.02 0.02) = 0.099% HG LEU 74 - HB3 HIS+ 98 7.68 +/- 1.35 8.837% * 0.3743% (0.11 0.02 0.02) = 0.045% HG12 ILE 100 - HB3 HIS+ 98 8.12 +/- 1.66 6.942% * 0.3584% (0.10 0.02 0.02) = 0.034% HG3 LYS+ 66 - HB3 HIS+ 98 11.28 +/- 2.22 0.890% * 2.0465% (0.60 0.02 0.02) = 0.025% HG3 LYS+ 44 - HB3 HIS+ 98 12.87 +/- 1.65 0.170% * 0.8414% (0.25 0.02 0.02) = 0.002% QG2 ILE 48 - HB3 HIS+ 98 12.58 +/- 1.64 0.235% * 0.4050% (0.12 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 3 structures by 0.05 A, kept. Peak 3544 (4.92, 3.15, 31.92 ppm): 3 chemical-shift based assignments, quality = 0.564, support = 3.0, residual support = 28.9: O HA HIS+ 98 - HB3 HIS+ 98 2.81 +/- 0.24 98.018% * 98.8364% (0.56 3.00 28.90) = 99.988% kept HA ALA 33 - HB3 HIS+ 98 9.13 +/- 3.13 1.920% * 0.5818% (0.50 0.02 0.02) = 0.012% HA GLN 102 - HB3 HIS+ 98 10.97 +/- 1.85 0.062% * 0.5818% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3545 (8.31, 3.15, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.535, support = 3.5, residual support = 17.4: HN VAL 99 - HB3 HIS+ 98 3.66 +/- 0.77 99.732% * 98.4255% (0.53 3.50 17.36) = 99.999% kept HN ASN 76 - HB3 HIS+ 98 12.32 +/- 2.24 0.137% * 0.3546% (0.34 0.02 0.02) = 0.000% HN GLY 114 - HB3 HIS+ 98 13.06 +/- 1.86 0.106% * 0.2808% (0.27 0.02 0.02) = 0.000% HN ASP- 28 - HB3 HIS+ 98 17.09 +/- 1.31 0.015% * 0.2808% (0.27 0.02 0.02) = 0.000% HN ALA 91 - HB3 HIS+ 98 20.41 +/- 1.92 0.005% * 0.5617% (0.53 0.02 0.02) = 0.000% HN ASN 89 - HB3 HIS+ 98 21.38 +/- 2.49 0.004% * 0.0966% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3546 (9.46, 3.15, 31.92 ppm): 1 chemical-shift based assignment, quality = 0.456, support = 3.08, residual support = 28.9: O HN HIS+ 98 - HB3 HIS+ 98 3.00 +/- 0.39 100.000% *100.0000% (0.46 3.08 28.90) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3547 (4.92, 2.91, 31.92 ppm): 3 chemical-shift based assignments, quality = 0.436, support = 3.29, residual support = 28.9: O HA HIS+ 98 - HB2 HIS+ 98 2.69 +/- 0.22 98.224% * 98.9369% (0.44 3.29 28.90) = 99.990% kept HA ALA 33 - HB2 HIS+ 98 8.82 +/- 3.09 1.758% * 0.5316% (0.38 0.02 0.02) = 0.010% HA GLN 102 - HB2 HIS+ 98 11.91 +/- 1.45 0.018% * 0.5316% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3548 (8.31, 2.91, 31.92 ppm): 6 chemical-shift based assignments, quality = 0.413, support = 3.49, residual support = 17.4: HN VAL 99 - HB2 HIS+ 98 4.17 +/- 0.43 99.588% * 98.4199% (0.41 3.49 17.36) = 99.999% kept HN GLY 114 - HB2 HIS+ 98 12.42 +/- 2.11 0.223% * 0.2818% (0.21 0.02 0.02) = 0.001% HN ASN 76 - HB2 HIS+ 98 13.43 +/- 2.12 0.138% * 0.3559% (0.26 0.02 0.02) = 0.001% HN ASP- 28 - HB2 HIS+ 98 16.29 +/- 1.65 0.033% * 0.2818% (0.21 0.02 0.02) = 0.000% HN ALA 91 - HB2 HIS+ 98 20.11 +/- 1.99 0.010% * 0.5637% (0.41 0.02 0.02) = 0.000% HN ASN 89 - HB2 HIS+ 98 21.07 +/- 2.44 0.008% * 0.0970% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3549 (9.47, 2.91, 31.92 ppm): 2 chemical-shift based assignments, quality = 0.461, support = 3.68, residual support = 28.9: O HN HIS+ 98 - HB2 HIS+ 98 2.72 +/- 0.51 98.212% * 99.8791% (0.46 3.68 28.90) = 99.998% kept HN ALA 70 - HB2 HIS+ 98 8.62 +/- 2.12 1.788% * 0.1209% (0.10 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3550 (6.97, 2.97, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3551 (4.57, 2.97, 30.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3552 (4.36, 3.04, 29.47 ppm): 10 chemical-shift based assignments, quality = 0.136, support = 3.96, residual support = 58.1: O HA TRP 51 - HB2 TRP 51 2.41 +/- 0.11 95.578% * 85.9432% (0.14 3.96 58.17) = 99.872% kept HA1 GLY 26 - HB2 TRP 51 5.17 +/- 1.32 3.704% * 2.4716% (0.78 0.02 0.02) = 0.111% HA2 GLY 26 - HB2 TRP 51 6.42 +/- 1.34 0.605% * 2.1487% (0.68 0.02 0.02) = 0.016% HA ASN 57 - HB2 TRP 51 9.52 +/- 2.00 0.107% * 0.8450% (0.27 0.02 0.14) = 0.001% HB THR 61 - HB2 TRP 51 15.17 +/- 2.68 0.004% * 1.5024% (0.47 0.02 0.02) = 0.000% HA LYS+ 60 - HB2 TRP 51 15.17 +/- 1.41 0.002% * 1.1106% (0.35 0.02 0.02) = 0.000% HA THR 38 - HB2 TRP 51 20.72 +/- 0.92 0.000% * 1.4024% (0.44 0.02 0.02) = 0.000% HA ALA 37 - HB2 TRP 51 24.87 +/- 0.91 0.000% * 0.9297% (0.29 0.02 0.02) = 0.000% HA VAL 94 - HB2 TRP 51 29.53 +/- 1.76 0.000% * 1.3033% (0.41 0.02 0.02) = 0.000% HA LYS+ 117 - HB2 TRP 51 36.02 +/- 2.26 0.000% * 2.3432% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3553 (7.50, 3.04, 29.47 ppm): 2 chemical-shift based assignments, quality = 0.699, support = 2.93, residual support = 58.2: O HE3 TRP 51 - HB2 TRP 51 3.64 +/- 0.34 99.998% * 99.8107% (0.70 2.93 58.17) = 100.000% kept HN ASP- 82 - HB2 TRP 51 27.21 +/- 5.11 0.002% * 0.1893% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3554 (7.51, 3.70, 29.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3555 (4.37, 3.70, 29.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3556 (8.23, 2.24, 29.25 ppm): 9 chemical-shift based assignments, quality = 0.454, support = 0.0171, residual support = 3.9: HN SER 49 - HB2 GLU- 50 5.15 +/- 0.67 82.903% * 15.9030% (0.53 0.02 4.58) = 85.273% kept HN GLY 58 - HB2 GLU- 50 8.55 +/- 1.99 14.620% * 13.7947% (0.46 0.02 0.02) = 13.045% HN GLU- 45 - HB2 GLU- 50 9.40 +/- 1.09 2.379% * 10.4490% (0.35 0.02 0.02) = 1.608% HN LEU 67 - HB2 GLU- 50 16.18 +/- 1.60 0.086% * 11.8337% (0.40 0.02 0.02) = 0.066% HN LYS+ 81 - HB2 GLU- 50 27.92 +/- 3.41 0.005% * 11.8337% (0.40 0.02 0.02) = 0.004% HN VAL 105 - HB2 GLU- 50 29.59 +/- 3.70 0.002% * 14.3896% (0.48 0.02 0.02) = 0.002% HN VAL 94 - HB2 GLU- 50 30.05 +/- 3.11 0.002% * 14.9436% (0.50 0.02 0.02) = 0.002% HN THR 106 - HB2 GLU- 50 31.64 +/- 4.66 0.002% * 3.0171% (0.10 0.02 0.02) = 0.000% HN LYS+ 117 - HB2 GLU- 50 34.31 +/- 3.31 0.001% * 3.8354% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 8 structures by 0.13 A, eliminated. Peak unassigned. Peak 3557 (7.79, 2.24, 29.25 ppm): 4 chemical-shift based assignments, quality = 0.409, support = 0.015, residual support = 0.015: HN THR 46 - HB2 GLU- 50 8.21 +/- 1.42 58.742% * 29.9345% (0.55 0.02 0.02) = 75.007% kept HN LYS+ 55 - HB2 GLU- 50 8.85 +/- 1.47 41.218% * 14.1873% (0.26 0.02 0.02) = 24.944% HN VAL 87 - HB2 GLU- 50 31.20 +/- 3.06 0.024% * 30.5392% (0.56 0.02 0.02) = 0.031% HN ALA 93 - HB2 GLU- 50 33.13 +/- 2.82 0.016% * 25.3390% (0.46 0.02 0.02) = 0.017% Distance limit 5.50 A violated in 20 structures by 2.71 A, eliminated. Peak unassigned. Peak 3558 (7.79, 2.04, 29.25 ppm): 8 chemical-shift based assignments, quality = 0.485, support = 1.92, residual support = 16.5: HN THR 46 - HB3 GLU- 45 3.29 +/- 0.55 59.693% * 47.6848% (0.83 3.30 28.44) = 58.131% kept HN THR 46 - HB2 GLU- 45 3.60 +/- 0.57 40.215% * 50.9796% (0.81 3.62 28.44) = 41.869% HN LYS+ 55 - HB3 GLU- 45 12.46 +/- 1.65 0.053% * 0.1370% (0.40 0.02 0.02) = 0.000% HN LYS+ 55 - HB2 GLU- 45 12.72 +/- 1.59 0.038% * 0.1334% (0.39 0.02 0.02) = 0.000% HN VAL 87 - HB3 GLU- 45 29.47 +/- 2.47 0.000% * 0.2949% (0.85 0.02 0.02) = 0.000% HN VAL 87 - HB2 GLU- 45 29.20 +/- 2.11 0.000% * 0.2873% (0.83 0.02 0.02) = 0.000% HN ALA 93 - HB3 GLU- 45 30.94 +/- 1.88 0.000% * 0.2447% (0.71 0.02 0.02) = 0.000% HN ALA 93 - HB2 GLU- 45 30.60 +/- 1.78 0.000% * 0.2383% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3559 (4.23, 2.04, 29.25 ppm): 26 chemical-shift based assignments, quality = 0.361, support = 1.4, residual support = 5.57: HA ALA 42 - HB2 GLU- 45 2.99 +/- 0.98 48.605% * 37.2763% (0.66 2.54 10.12) = 55.016% kept HA ALA 42 - HB3 GLU- 45 3.05 +/- 0.80 38.633% * 37.8739% (0.67 2.51 10.12) = 44.429% HA LYS+ 44 - HB2 GLU- 45 5.84 +/- 0.37 0.807% * 9.5583% (0.14 3.16 12.47) = 0.234% HA LYS+ 44 - HB3 GLU- 45 6.19 +/- 0.38 0.699% * 9.9956% (0.14 3.21 12.47) = 0.212% T HA SER 49 - HB2 GLU- 45 6.55 +/- 1.37 4.163% * 0.3834% (0.86 0.02 0.02) = 0.048% T HA SER 49 - HB3 GLU- 45 5.94 +/- 1.32 1.424% * 0.3936% (0.88 0.02 0.02) = 0.017% T HA PRO 59 - HB2 GLU- 45 8.67 +/- 2.69 1.887% * 0.2640% (0.59 0.02 0.02) = 0.015% HB3 SER 49 - HB3 GLU- 45 6.09 +/- 1.51 1.536% * 0.2710% (0.61 0.02 0.02) = 0.013% T HA PRO 59 - HB3 GLU- 45 8.80 +/- 2.63 1.025% * 0.2710% (0.61 0.02 0.02) = 0.008% HB3 SER 49 - HB2 GLU- 45 6.83 +/- 1.46 0.499% * 0.2640% (0.59 0.02 0.02) = 0.004% HA GLU- 56 - HB3 GLU- 45 9.14 +/- 2.39 0.570% * 0.1097% (0.25 0.02 0.02) = 0.002% HA GLU- 56 - HB2 GLU- 45 9.29 +/- 2.17 0.142% * 0.1068% (0.24 0.02 0.02) = 0.000% HA GLU- 54 - HB2 GLU- 45 15.12 +/- 1.82 0.004% * 0.3834% (0.86 0.02 0.02) = 0.000% HA GLU- 54 - HB3 GLU- 45 14.95 +/- 1.80 0.004% * 0.3936% (0.88 0.02 0.02) = 0.000% HA GLU- 18 - HB3 GLU- 45 20.24 +/- 0.68 0.001% * 0.3910% (0.87 0.02 0.02) = 0.000% HA GLU- 18 - HB2 GLU- 45 20.04 +/- 0.55 0.001% * 0.3809% (0.85 0.02 0.02) = 0.000% HA LYS+ 110 - HB3 GLU- 45 28.54 +/- 3.74 0.000% * 0.2865% (0.64 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 GLU- 45 28.17 +/- 3.54 0.000% * 0.2790% (0.62 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 45 20.52 +/- 1.21 0.000% * 0.0520% (0.12 0.02 0.02) = 0.000% HA GLU- 75 - HB3 GLU- 45 21.29 +/- 1.84 0.000% * 0.0534% (0.12 0.02 0.02) = 0.000% HA2 GLY 114 - HB3 GLU- 45 26.74 +/- 1.30 0.000% * 0.1481% (0.33 0.02 0.02) = 0.000% HA LYS+ 108 - HB3 GLU- 45 31.64 +/- 4.59 0.000% * 0.2552% (0.57 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 45 31.23 +/- 4.25 0.000% * 0.2486% (0.56 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 45 26.48 +/- 1.25 0.000% * 0.1442% (0.32 0.02 0.02) = 0.000% HA GLU- 109 - HB3 GLU- 45 30.08 +/- 4.48 0.000% * 0.1097% (0.25 0.02 0.02) = 0.000% HA GLU- 109 - HB2 GLU- 45 29.72 +/- 4.24 0.000% * 0.1068% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3560 (3.85, 2.04, 29.25 ppm): 18 chemical-shift based assignments, quality = 0.289, support = 1.81, residual support = 7.16: HA LYS+ 44 - HB2 GLU- 45 5.84 +/- 0.37 48.259% * 46.8576% (0.50 3.16 12.47) = 57.449% kept HA LYS+ 44 - HB3 GLU- 45 6.19 +/- 0.38 34.090% * 49.0014% (0.52 3.21 12.47) = 42.438% HA ILE 48 - HB3 GLU- 45 7.78 +/- 0.51 9.005% * 0.2544% (0.43 0.02 0.02) = 0.058% HA ILE 48 - HB2 GLU- 45 7.90 +/- 0.66 8.596% * 0.2478% (0.42 0.02 0.02) = 0.054% T HD3 PRO 86 - HB2 GLU- 45 25.93 +/- 1.40 0.006% * 0.5029% (0.85 0.02 0.02) = 0.000% T HD3 PRO 86 - HB3 GLU- 45 26.25 +/- 1.77 0.006% * 0.5163% (0.87 0.02 0.02) = 0.000% HB2 SER 85 - HB3 GLU- 45 25.69 +/- 2.80 0.009% * 0.2141% (0.36 0.02 0.02) = 0.000% HB2 SER 85 - HB2 GLU- 45 25.35 +/- 2.26 0.008% * 0.2086% (0.35 0.02 0.02) = 0.000% HA VAL 87 - HB3 GLU- 45 30.50 +/- 2.69 0.003% * 0.3783% (0.64 0.02 0.02) = 0.000% HA VAL 87 - HB2 GLU- 45 30.24 +/- 2.16 0.003% * 0.3685% (0.62 0.02 0.02) = 0.000% HB3 SER 88 - HB3 GLU- 45 33.06 +/- 2.73 0.002% * 0.4351% (0.74 0.02 0.02) = 0.000% HB3 SER 88 - HB2 GLU- 45 32.84 +/- 2.50 0.002% * 0.4238% (0.72 0.02 0.02) = 0.000% T HD2 PRO 116 - HB2 GLU- 45 29.41 +/- 1.27 0.003% * 0.0783% (0.13 0.02 0.02) = 0.000% T HD2 PRO 116 - HB3 GLU- 45 29.65 +/- 1.59 0.003% * 0.0804% (0.14 0.02 0.02) = 0.000% HA2 GLY 92 - HB2 GLU- 45 32.30 +/- 1.82 0.002% * 0.1130% (0.19 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 GLU- 45 32.63 +/- 2.01 0.002% * 0.1160% (0.20 0.02 0.02) = 0.000% HA VAL 125 - HB2 GLU- 45 34.83 +/- 4.56 0.002% * 0.1004% (0.17 0.02 0.02) = 0.000% HA VAL 125 - HB3 GLU- 45 35.30 +/- 4.44 0.001% * 0.1031% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 0.35 A, eliminated. Peak unassigned. Peak 3561 (4.24, 2.24, 29.25 ppm): 16 chemical-shift based assignments, quality = 0.415, support = 1.7, residual support = 4.54: HA SER 49 - HB2 GLU- 50 4.92 +/- 0.58 42.490% * 89.7667% (0.42 1.72 4.58) = 99.117% kept HB3 SER 49 - HB2 GLU- 50 5.26 +/- 0.89 36.171% * 0.4006% (0.16 0.02 4.58) = 0.377% HA GLU- 56 - HB2 GLU- 50 8.26 +/- 3.21 10.000% * 0.9898% (0.40 0.02 0.02) = 0.257% HA PRO 59 - HB2 GLU- 50 10.35 +/- 3.69 5.506% * 1.4282% (0.57 0.02 0.02) = 0.204% HA PRO 52 - HB2 GLU- 50 7.78 +/- 0.53 3.607% * 0.1950% (0.08 0.02 0.02) = 0.018% HA ALA 42 - HB2 GLU- 50 10.33 +/- 1.30 0.861% * 0.4915% (0.20 0.02 0.02) = 0.011% HA GLU- 54 - HB2 GLU- 50 11.82 +/- 0.98 0.321% * 1.1538% (0.46 0.02 0.02) = 0.010% HD3 PRO 59 - HB2 GLU- 50 9.97 +/- 2.20 0.964% * 0.1950% (0.08 0.02 0.02) = 0.005% HA GLU- 18 - HB2 GLU- 50 21.43 +/- 3.31 0.016% * 0.9898% (0.40 0.02 0.02) = 0.000% HA VAL 65 - HB2 GLU- 50 16.13 +/- 2.13 0.046% * 0.2524% (0.10 0.02 0.02) = 0.000% HA2 GLY 114 - HB2 GLU- 50 27.99 +/- 3.62 0.003% * 1.1538% (0.46 0.02 0.02) = 0.000% HA GLU- 75 - HB2 GLU- 50 26.22 +/- 2.19 0.003% * 0.6460% (0.26 0.02 0.02) = 0.000% HA LYS+ 110 - HB2 GLU- 50 30.72 +/- 5.71 0.004% * 0.4447% (0.18 0.02 0.02) = 0.000% HA LYS+ 108 - HB2 GLU- 50 34.58 +/- 6.06 0.001% * 1.4124% (0.56 0.02 0.02) = 0.000% HA ARG+ 84 - HB2 GLU- 50 25.92 +/- 2.90 0.003% * 0.2852% (0.11 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 50 27.60 +/- 2.64 0.002% * 0.1950% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.05 A, kept. Peak 3562 (3.86, 2.24, 29.25 ppm): 10 chemical-shift based assignments, quality = 0.228, support = 0.0179, residual support = 1.62: HA ILE 48 - HB2 GLU- 50 6.37 +/- 1.10 92.518% * 7.1395% (0.25 0.02 1.80) = 89.571% kept T HA LYS+ 44 - HB2 GLU- 50 9.99 +/- 1.77 7.402% * 10.2860% (0.37 0.02 0.02) = 10.324% HB2 SER 85 - HB2 GLU- 50 27.93 +/- 3.08 0.017% * 13.4837% (0.48 0.02 0.02) = 0.031% HD3 PRO 86 - HB2 GLU- 50 28.43 +/- 2.72 0.014% * 11.0887% (0.40 0.02 0.02) = 0.021% HA VAL 87 - HB2 GLU- 50 32.03 +/- 3.10 0.007% * 16.1070% (0.57 0.02 0.02) = 0.016% HD2 PRO 86 - HB2 GLU- 50 29.11 +/- 2.83 0.012% * 6.6365% (0.24 0.02 0.02) = 0.011% HB3 SER 88 - HB2 GLU- 50 34.52 +/- 3.85 0.005% * 16.0000% (0.57 0.02 0.02) = 0.010% HD2 PRO 116 - HB2 GLU- 50 30.87 +/- 4.00 0.009% * 7.8576% (0.28 0.02 0.02) = 0.009% HB3 SER 77 - HB2 GLU- 50 29.42 +/- 2.33 0.014% * 2.2617% (0.08 0.02 0.02) = 0.004% HA VAL 125 - HB2 GLU- 50 39.47 +/- 4.28 0.002% * 9.1394% (0.33 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 13 structures by 1.05 A, eliminated. Peak unassigned. Peak 3563 (8.57, 4.04, 70.02 ppm): 4 chemical-shift based assignments, quality = 0.352, support = 3.06, residual support = 13.9: HN THR 39 - HB THR 38 4.17 +/- 0.16 99.894% * 98.3993% (0.35 3.06 13.91) = 99.999% kept HN VAL 73 - HB THR 38 16.07 +/- 2.30 0.042% * 0.7420% (0.41 0.02 0.02) = 0.000% HN VAL 80 - HB THR 38 22.06 +/- 5.10 0.019% * 0.6670% (0.37 0.02 0.02) = 0.000% HN LYS+ 20 - HB THR 38 15.42 +/- 1.37 0.045% * 0.1917% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3564 (0.69, 3.92, 69.47 ppm): 8 chemical-shift based assignments, quality = 0.711, support = 1.83, residual support = 18.1: QG2 VAL 94 - HB THR 96 4.38 +/- 0.43 73.941% * 94.0661% (0.71 1.83 18.14) = 99.707% kept QG2 ILE 101 - HB THR 96 8.02 +/- 3.41 20.620% * 0.7180% (0.50 0.02 0.02) = 0.212% QD1 ILE 19 - HB THR 96 7.71 +/- 0.72 3.194% * 1.0928% (0.76 0.02 0.02) = 0.050% HG12 ILE 19 - HB THR 96 8.73 +/- 1.02 2.091% * 0.9888% (0.69 0.02 0.02) = 0.030% HG LEU 67 - HB THR 96 15.12 +/- 1.29 0.046% * 1.0928% (0.76 0.02 0.02) = 0.001% QG2 ILE 48 - HB THR 96 15.76 +/- 1.20 0.044% * 0.5762% (0.40 0.02 0.02) = 0.000% QG1 VAL 62 - HB THR 96 15.04 +/- 1.72 0.060% * 0.4038% (0.28 0.02 0.02) = 0.000% HG2 PRO 59 - HB THR 96 25.78 +/- 3.14 0.005% * 1.0616% (0.74 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3565 (2.73, 1.38, 29.95 ppm): 4 chemical-shift based assignments, quality = 0.652, support = 2.94, residual support = 46.9: O HE3 LYS+ 20 - HD3 LYS+ 20 2.66 +/- 0.26 99.062% * 97.4797% (0.65 2.94 46.86) = 99.992% kept HB3 PHE 21 - HD3 LYS+ 20 6.21 +/- 0.82 0.933% * 0.8209% (0.81 0.02 14.18) = 0.008% HA1 GLY 58 - HD3 LYS+ 20 15.66 +/- 0.96 0.003% * 0.8315% (0.82 0.02 0.02) = 0.000% HB3 ASP- 115 - HD3 LYS+ 20 17.83 +/- 2.16 0.002% * 0.8678% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3567 (2.74, 1.41, 29.99 ppm): 8 chemical-shift based assignments, quality = 0.795, support = 2.94, residual support = 46.9: O HE3 LYS+ 20 - HD3 LYS+ 20 2.66 +/- 0.26 98.653% * 97.6405% (0.79 2.94 46.86) = 99.994% kept HB3 PHE 21 - HD3 LYS+ 20 6.21 +/- 0.82 0.928% * 0.5814% (0.70 0.02 14.18) = 0.006% T HB3 ASP- 115 - HD3 LYS+ 113 9.09 +/- 1.87 0.280% * 0.1347% (0.16 0.02 0.02) = 0.000% T HE3 LYS+ 20 - HD3 LYS+ 113 10.91 +/- 2.30 0.130% * 0.1943% (0.23 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 20 15.66 +/- 0.96 0.003% * 0.6334% (0.76 0.02 0.02) = 0.000% HB3 ASP- 115 - HD3 LYS+ 20 17.83 +/- 2.16 0.002% * 0.4604% (0.55 0.02 0.02) = 0.000% HB3 PHE 21 - HD3 LYS+ 113 15.88 +/- 1.72 0.003% * 0.1700% (0.20 0.02 0.02) = 0.000% HA1 GLY 58 - HD3 LYS+ 113 25.57 +/- 1.94 0.000% * 0.1853% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3568 (9.53, 1.94, 32.81 ppm): 5 chemical-shift based assignments, quality = 0.187, support = 0.02, residual support = 0.02: HE1 TRP 51 - HB3 LYS+ 55 5.74 +/- 1.03 99.978% * 34.3515% (0.19 0.02 0.02) = 99.986% kept HE1 TRP 51 - HB3 PRO 35 28.26 +/- 1.30 0.011% * 31.4668% (0.17 0.02 0.02) = 0.010% HE1 TRP 51 - HB VAL 122 33.73 +/- 3.03 0.005% * 17.5461% (0.10 0.02 0.02) = 0.002% HE1 TRP 51 - HB2 PRO 116 33.47 +/- 2.42 0.004% * 11.0418% (0.06 0.02 0.02) = 0.001% HE1 TRP 51 - HB3 MET 118 36.82 +/- 2.93 0.002% * 5.5937% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 12 structures by 0.57 A, eliminated. Peak unassigned. Peak 3569 (9.53, 1.78, 32.81 ppm): 4 chemical-shift based assignments, quality = 0.213, support = 0.0199, residual support = 0.0199: HE1 TRP 51 - HB3 LYS+ 63 11.38 +/- 2.54 99.309% * 32.9260% (0.21 0.02 0.02) = 99.565% kept HE1 TRP 51 - HB2 LYS+ 117 36.64 +/- 2.43 0.198% * 30.0395% (0.19 0.02 0.02) = 0.181% HE1 TRP 51 - HB3 LYS+ 117 36.89 +/- 2.57 0.204% * 27.8689% (0.18 0.02 0.02) = 0.173% HE1 TRP 51 - HB3 PRO 116 34.32 +/- 2.14 0.289% * 9.1655% (0.06 0.02 0.02) = 0.081% Distance limit 5.50 A violated in 20 structures by 5.88 A, eliminated. Peak unassigned. Peak 3570 (7.41, 1.79, 32.50 ppm): 8 chemical-shift based assignments, quality = 0.356, support = 3.51, residual support = 19.9: HN GLU- 64 - HB3 LYS+ 63 3.55 +/- 0.97 73.814% * 95.8035% (0.36 3.52 19.94) = 99.785% kept HN THR 61 - HB3 LYS+ 63 4.90 +/- 1.37 26.185% * 0.5828% (0.38 0.02 6.38) = 0.215% HN GLU- 64 - HB3 PRO 116 31.83 +/- 2.46 0.000% * 0.8326% (0.55 0.02 0.02) = 0.000% HN THR 61 - HB3 PRO 116 34.70 +/- 2.57 0.000% * 0.8920% (0.59 0.02 0.02) = 0.000% HN GLU- 64 - HB2 LYS+ 117 34.37 +/- 2.77 0.000% * 0.4651% (0.31 0.02 0.02) = 0.000% HN GLU- 64 - HB3 LYS+ 117 34.44 +/- 2.58 0.000% * 0.4469% (0.29 0.02 0.02) = 0.000% HN THR 61 - HB2 LYS+ 117 37.02 +/- 3.14 0.000% * 0.4983% (0.33 0.02 0.02) = 0.000% HN THR 61 - HB3 LYS+ 117 37.13 +/- 2.86 0.000% * 0.4788% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3571 (7.92, 2.28, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3572 (8.24, 1.83, 32.48 ppm): 54 chemical-shift based assignments, quality = 0.15, support = 3.08, residual support = 7.0: O HN VAL 105 - HB2 PRO 104 3.53 +/- 0.84 67.801% * 72.6393% (0.15 3.10 7.03) = 99.560% kept HN GLY 58 - HB3 PRO 59 5.76 +/- 0.72 6.535% * 1.1632% (0.37 0.02 0.74) = 0.154% HN VAL 94 - HB2 PRO 104 6.55 +/- 1.91 14.129% * 0.5117% (0.16 0.02 0.02) = 0.146% HN GLY 58 - HB2 PRO 59 6.49 +/- 0.65 2.709% * 1.2459% (0.40 0.02 0.74) = 0.068% HN THR 106 - HB2 PRO 104 6.80 +/- 0.76 2.429% * 0.6005% (0.19 0.02 0.02) = 0.029% HN LYS+ 81 - HB2 PRO 104 12.78 +/- 2.99 0.360% * 1.1312% (0.36 0.02 0.02) = 0.008% HN GLY 58 - HB3 LYS+ 63 7.89 +/- 2.07 1.478% * 0.2680% (0.09 0.02 0.02) = 0.008% HN SER 49 - HB3 PRO 59 10.33 +/- 1.50 0.188% * 1.1027% (0.35 0.02 0.02) = 0.004% HN ASP- 115 - HB3 LYS+ 117 7.82 +/- 0.83 0.878% * 0.2008% (0.06 0.02 0.02) = 0.004% HN ASP- 115 - HB2 LYS+ 117 7.61 +/- 0.85 1.031% * 0.1702% (0.05 0.02 0.02) = 0.004% HN SER 49 - HB2 PRO 59 10.88 +/- 1.38 0.125% * 1.1812% (0.38 0.02 0.02) = 0.003% HN VAL 94 - HB2 LYS+ 117 9.46 +/- 2.14 0.686% * 0.1702% (0.05 0.02 0.02) = 0.002% HN VAL 94 - HB3 LYS+ 117 9.43 +/- 2.12 0.485% * 0.2008% (0.06 0.02 0.02) = 0.002% HN ASP- 115 - HB2 PRO 104 10.68 +/- 1.72 0.155% * 0.5117% (0.16 0.02 0.02) = 0.002% HN LEU 67 - HB3 LYS+ 63 10.95 +/- 1.67 0.163% * 0.2662% (0.09 0.02 0.02) = 0.001% HN THR 106 - HB3 LYS+ 117 15.36 +/- 4.15 0.175% * 0.2356% (0.08 0.02 0.02) = 0.001% HN GLU- 45 - HB2 PRO 59 11.52 +/- 1.79 0.108% * 0.2780% (0.09 0.02 0.02) = 0.001% HN THR 106 - HB2 LYS+ 117 15.73 +/- 4.40 0.126% * 0.1998% (0.06 0.02 0.02) = 0.001% HN LEU 67 - HB2 PRO 59 15.29 +/- 1.61 0.020% * 1.2377% (0.40 0.02 0.02) = 0.001% HN GLU- 45 - HB3 PRO 59 11.54 +/- 1.56 0.093% * 0.2595% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HB3 PRO 59 15.65 +/- 1.58 0.017% * 1.1554% (0.37 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 63 11.92 +/- 1.55 0.075% * 0.2541% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HB2 PRO 104 16.27 +/- 1.83 0.012% * 1.1312% (0.36 0.02 0.02) = 0.000% HN GLU- 45 - HB3 LYS+ 63 10.57 +/- 1.08 0.128% * 0.0598% (0.02 0.02 0.02) = 0.000% HN VAL 105 - HB3 LYS+ 117 14.73 +/- 3.30 0.033% * 0.1841% (0.06 0.02 0.02) = 0.000% HN VAL 105 - HB2 LYS+ 117 15.05 +/- 3.51 0.032% * 0.1561% (0.05 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LYS+ 117 18.17 +/- 3.01 0.008% * 0.4438% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LYS+ 117 18.17 +/- 2.51 0.007% * 0.3763% (0.12 0.02 0.02) = 0.000% HN THR 106 - HB3 PRO 59 32.98 +/- 6.28 0.002% * 0.6133% (0.20 0.02 0.02) = 0.000% HN THR 106 - HB2 PRO 59 32.52 +/- 6.06 0.001% * 0.6570% (0.21 0.02 0.02) = 0.000% HN SER 49 - HB2 PRO 104 25.42 +/- 2.08 0.001% * 1.0796% (0.35 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PRO 59 28.67 +/- 3.90 0.000% * 1.2377% (0.40 0.02 0.02) = 0.000% HN GLY 58 - HB2 PRO 104 27.81 +/- 2.75 0.000% * 1.1388% (0.36 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PRO 59 28.94 +/- 3.96 0.000% * 1.1554% (0.37 0.02 0.02) = 0.000% HN GLU- 45 - HB2 PRO 104 22.18 +/- 1.92 0.002% * 0.2541% (0.08 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LYS+ 63 23.98 +/- 4.70 0.002% * 0.2662% (0.09 0.02 0.02) = 0.000% HN VAL 105 - HB3 PRO 59 30.95 +/- 4.77 0.001% * 0.4793% (0.15 0.02 0.02) = 0.000% HN VAL 105 - HB2 PRO 59 30.50 +/- 4.58 0.001% * 0.5134% (0.16 0.02 0.02) = 0.000% HN LEU 67 - HB3 LYS+ 117 27.43 +/- 2.11 0.000% * 0.4438% (0.14 0.02 0.02) = 0.000% HN LEU 67 - HB2 LYS+ 117 27.41 +/- 2.03 0.000% * 0.3763% (0.12 0.02 0.02) = 0.000% HN VAL 94 - HB2 PRO 59 32.85 +/- 2.80 0.000% * 0.5598% (0.18 0.02 0.02) = 0.000% HN VAL 94 - HB3 PRO 59 33.12 +/- 3.00 0.000% * 0.5226% (0.17 0.02 0.02) = 0.000% HN ASP- 115 - HB2 PRO 59 33.55 +/- 2.71 0.000% * 0.5598% (0.18 0.02 0.02) = 0.000% HN ASP- 115 - HB3 PRO 59 33.67 +/- 2.88 0.000% * 0.5226% (0.17 0.02 0.02) = 0.000% HN VAL 105 - HB3 LYS+ 63 26.64 +/- 3.29 0.001% * 0.1104% (0.04 0.02 0.02) = 0.000% HN THR 106 - HB3 LYS+ 63 29.04 +/- 4.21 0.000% * 0.1413% (0.05 0.02 0.02) = 0.000% HN SER 49 - HB3 LYS+ 117 33.88 +/- 2.05 0.000% * 0.4236% (0.14 0.02 0.02) = 0.000% HN SER 49 - HB2 LYS+ 117 33.69 +/- 1.95 0.000% * 0.3592% (0.12 0.02 0.02) = 0.000% HN VAL 94 - HB3 LYS+ 63 29.11 +/- 1.91 0.000% * 0.1204% (0.04 0.02 0.02) = 0.000% HN ASP- 115 - HB3 LYS+ 63 30.54 +/- 2.40 0.000% * 0.1204% (0.04 0.02 0.02) = 0.000% HN GLY 58 - HB3 LYS+ 117 37.16 +/- 2.56 0.000% * 0.4468% (0.14 0.02 0.02) = 0.000% HN GLY 58 - HB2 LYS+ 117 36.99 +/- 2.49 0.000% * 0.3789% (0.12 0.02 0.02) = 0.000% HN GLU- 45 - HB3 LYS+ 117 31.87 +/- 1.95 0.000% * 0.0997% (0.03 0.02 0.02) = 0.000% HN GLU- 45 - HB2 LYS+ 117 31.77 +/- 1.87 0.000% * 0.0845% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3573 (8.42, 1.82, 32.48 ppm): Eliminated by volume filter. No tentative assignment possible. 28 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN CYS 123 - HB2 PRO 104 10.06 +/- 1.31 29.405% * 2.3708% (0.13 0.02 0.02) = 22.794% HN ARG+ 53 - HB3 PRO 59 12.51 +/- 2.57 12.729% * 3.8136% (0.20 0.02 0.02) = 15.873% HN CYS 123 - HB3 LYS+ 117 13.67 +/- 2.16 6.416% * 5.5577% (0.29 0.02 0.02) = 11.659% HN CYS 123 - HB3 PRO 116 13.98 +/- 2.61 7.044% * 5.0461% (0.27 0.02 0.02) = 11.622% HN GLU- 75 - HB2 PRO 104 12.13 +/- 1.98 13.111% * 2.3708% (0.13 0.02 0.02) = 10.163% HN ARG+ 53 - HB2 PRO 59 13.60 +/- 2.36 5.619% * 4.8059% (0.25 0.02 0.02) = 8.830% HN CYS 123 - HB2 LYS+ 117 14.41 +/- 2.07 4.502% * 5.0288% (0.27 0.02 0.02) = 7.403% HN ARG+ 53 - HB3 LYS+ 63 15.95 +/- 2.87 2.497% * 4.0475% (0.21 0.02 0.02) = 3.305% HN GLU- 75 - HB3 LYS+ 63 17.67 +/- 3.53 2.143% * 4.1847% (0.22 0.02 0.02) = 2.932% HN LEU 74 - HB2 PRO 104 12.09 +/- 2.13 11.831% * 0.5885% (0.03 0.02 0.02) = 2.277% HN LEU 74 - HB3 LYS+ 63 17.39 +/- 3.23 2.362% * 1.0388% (0.06 0.02 0.02) = 0.802% HN GLU- 75 - HB2 PRO 59 22.97 +/- 2.97 0.287% * 4.9687% (0.26 0.02 0.02) = 0.467% HN GLU- 75 - HB3 PRO 116 22.15 +/- 1.86 0.230% * 5.0461% (0.27 0.02 0.02) = 0.379% HN GLU- 75 - HB3 PRO 59 23.54 +/- 2.98 0.246% * 3.9429% (0.21 0.02 0.02) = 0.317% HN GLU- 75 - HB3 LYS+ 117 24.39 +/- 2.93 0.173% * 5.5577% (0.29 0.02 0.02) = 0.314% HN GLU- 75 - HB2 LYS+ 117 24.56 +/- 2.72 0.151% * 5.0288% (0.27 0.02 0.02) = 0.249% HN LEU 74 - HB2 PRO 59 22.38 +/- 2.65 0.319% * 1.2335% (0.07 0.02 0.02) = 0.129% HN LEU 74 - HB3 PRO 116 22.22 +/- 2.33 0.232% * 1.2527% (0.07 0.02 0.02) = 0.095% HN LEU 74 - HB3 PRO 59 22.96 +/- 2.58 0.262% * 0.9788% (0.05 0.02 0.02) = 0.084% HN LEU 74 - HB3 LYS+ 117 24.49 +/- 3.24 0.165% * 1.3797% (0.07 0.02 0.02) = 0.074% HN LEU 74 - HB2 LYS+ 117 24.67 +/- 3.03 0.147% * 1.2484% (0.07 0.02 0.02) = 0.060% HN CYS 123 - HB3 LYS+ 63 33.01 +/- 4.17 0.029% * 4.1847% (0.22 0.02 0.02) = 0.040% HN CYS 123 - HB2 PRO 59 36.77 +/- 4.70 0.018% * 4.9687% (0.26 0.02 0.02) = 0.030% HN CYS 123 - HB3 PRO 59 37.22 +/- 4.86 0.018% * 3.9429% (0.21 0.02 0.02) = 0.024% HN ARG+ 53 - HB3 PRO 116 36.39 +/- 2.66 0.015% * 4.8807% (0.26 0.02 0.02) = 0.023% HN ARG+ 53 - HB2 PRO 104 31.83 +/- 2.53 0.029% * 2.2931% (0.12 0.02 0.02) = 0.022% HN ARG+ 53 - HB3 LYS+ 117 38.94 +/- 3.07 0.010% * 5.3755% (0.29 0.02 0.02) = 0.018% HN ARG+ 53 - HB2 LYS+ 117 38.65 +/- 2.86 0.010% * 4.8639% (0.26 0.02 0.02) = 0.016% Peak unassigned. Peak 3574 (4.28, 1.43, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3575 (4.68, 1.95, 32.81 ppm): 28 chemical-shift based assignments, quality = 0.121, support = 0.97, residual support = 2.24: HA ASP- 36 - HB3 PRO 35 5.55 +/- 0.16 48.722% * 43.7447% (0.12 1.00 2.30) = 96.994% kept HA ASN 89 - HB2 PRO 116 6.26 +/- 0.94 30.106% * 0.8597% (0.12 0.02 0.02) = 1.178% HA LYS+ 120 - HB VAL 122 7.85 +/- 1.07 9.163% * 2.0844% (0.30 0.02 0.02) = 0.869% HA ASN 119 - HB VAL 122 10.42 +/- 1.59 2.248% * 3.8404% (0.55 0.02 0.02) = 0.393% HA TYR 83 - HB VAL 122 13.32 +/- 3.82 1.080% * 4.1326% (0.59 0.02 0.02) = 0.203% HA ASN 119 - HB2 PRO 116 8.96 +/- 1.43 4.096% * 0.8352% (0.12 0.02 0.02) = 0.156% HA LYS+ 120 - HB2 PRO 116 10.21 +/- 1.99 3.254% * 0.4533% (0.06 0.02 0.02) = 0.067% HA THR 61 - HB3 LYS+ 55 13.56 +/- 1.41 0.318% * 4.0312% (0.57 0.02 0.02) = 0.058% HA ASN 89 - HB VAL 122 16.18 +/- 3.40 0.246% * 3.9530% (0.56 0.02 0.02) = 0.044% HA TYR 83 - HB2 PRO 116 13.14 +/- 1.25 0.339% * 0.8988% (0.13 0.02 0.02) = 0.014% HA TYR 83 - HB3 PRO 35 19.13 +/- 4.62 0.118% * 1.6048% (0.23 0.02 0.02) = 0.009% HA ASN 89 - HB3 PRO 35 26.01 +/- 6.66 0.117% * 1.5351% (0.22 0.02 0.02) = 0.008% HA LYS+ 20 - HB VAL 122 20.15 +/- 2.52 0.032% * 0.8474% (0.12 0.02 0.02) = 0.001% HA LYS+ 20 - HB3 LYS+ 55 20.24 +/- 1.95 0.024% * 0.9963% (0.14 0.02 0.02) = 0.001% HA ASP- 36 - HB VAL 122 26.34 +/- 3.81 0.008% * 2.2530% (0.32 0.02 0.02) = 0.001% HA TYR 83 - HB3 LYS+ 55 28.25 +/- 2.64 0.003% * 4.8585% (0.69 0.02 0.02) = 0.001% HA ASN 119 - HB3 PRO 35 25.84 +/- 4.56 0.009% * 1.4913% (0.21 0.02 0.02) = 0.001% HA THR 61 - HB VAL 122 29.06 +/- 3.84 0.004% * 3.4289% (0.49 0.02 0.02) = 0.001% HA LYS+ 20 - HB3 PRO 35 18.61 +/- 0.71 0.035% * 0.3291% (0.05 0.02 0.02) = 0.001% HA THR 61 - HB3 PRO 35 24.79 +/- 2.30 0.007% * 1.3316% (0.19 0.02 0.02) = 0.000% HA LYS+ 20 - HB2 PRO 116 18.36 +/- 1.97 0.049% * 0.1843% (0.03 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 PRO 35 24.79 +/- 4.69 0.011% * 0.8094% (0.12 0.02 0.02) = 0.000% HA ASP- 36 - HB3 LYS+ 55 29.41 +/- 2.68 0.003% * 2.6487% (0.38 0.02 0.02) = 0.000% HA ASP- 36 - HB2 PRO 116 28.11 +/- 4.42 0.007% * 0.4900% (0.07 0.02 0.02) = 0.000% HA ASN 89 - HB3 LYS+ 55 41.63 +/- 3.95 0.000% * 4.6473% (0.66 0.02 0.02) = 0.000% HA ASN 119 - HB3 LYS+ 55 42.24 +/- 2.73 0.000% * 4.5149% (0.64 0.02 0.02) = 0.000% HA THR 61 - HB2 PRO 116 31.83 +/- 2.38 0.002% * 0.7457% (0.11 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 LYS+ 55 40.91 +/- 2.26 0.000% * 2.4505% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.06 A, kept. Not enough quality. Peak unassigned. Peak 3576 (3.85, 1.95, 32.81 ppm): 40 chemical-shift based assignments, quality = 0.0285, support = 1.2, residual support = 3.83: O HD2 PRO 116 - HB2 PRO 116 3.92 +/- 0.22 47.450% * 17.7242% (0.03 1.26 4.04) = 94.896% kept HB3 SER 88 - HB2 PRO 116 7.16 +/- 2.06 9.125% * 1.2704% (0.14 0.02 0.02) = 1.308% HA VAL 87 - HB2 PRO 116 6.21 +/- 1.48 9.685% * 1.1342% (0.12 0.02 0.02) = 1.239% HD3 PRO 86 - HB2 PRO 116 6.06 +/- 0.83 5.623% * 1.3670% (0.15 0.02 8.27) = 0.867% HA2 GLY 92 - HB2 PRO 116 5.58 +/- 1.29 13.344% * 0.2481% (0.03 0.02 0.02) = 0.374% HA VAL 87 - HB VAL 122 16.07 +/- 4.07 0.657% * 4.3237% (0.46 0.02 0.02) = 0.320% HD2 PRO 86 - HB2 PRO 116 5.80 +/- 1.24 10.846% * 0.2186% (0.02 0.02 8.27) = 0.267% HA ILE 48 - HB3 LYS+ 55 9.78 +/- 1.42 0.452% * 3.3336% (0.36 0.02 0.02) = 0.170% HB3 SER 88 - HB3 PRO 35 24.65 +/- 7.54 0.467% * 2.4634% (0.26 0.02 0.02) = 0.130% HD3 PRO 86 - HB VAL 122 11.95 +/- 2.88 0.158% * 5.2110% (0.56 0.02 0.02) = 0.093% HA VAL 87 - HB3 PRO 35 23.15 +/- 7.79 0.353% * 2.1995% (0.24 0.02 0.02) = 0.088% HB2 SER 85 - HB VAL 122 13.53 +/- 4.02 0.208% * 2.6283% (0.28 0.02 0.02) = 0.062% HB2 SER 85 - HB2 PRO 116 8.58 +/- 1.19 0.604% * 0.6895% (0.07 0.02 0.02) = 0.047% HA2 GLY 92 - HB VAL 122 11.49 +/- 3.53 0.432% * 0.9456% (0.10 0.02 0.02) = 0.046% HA VAL 125 - HB VAL 122 10.44 +/- 0.63 0.160% * 1.3464% (0.14 0.02 0.02) = 0.024% HD2 PRO 86 - HB VAL 122 12.65 +/- 3.35 0.146% * 0.8331% (0.09 0.02 0.02) = 0.014% HB2 SER 85 - HB3 PRO 35 20.37 +/- 6.94 0.086% * 1.3370% (0.14 0.02 0.02) = 0.013% HD2 PRO 116 - HB VAL 122 12.63 +/- 2.45 0.090% * 1.0686% (0.11 0.02 0.02) = 0.011% HB3 SER 88 - HB VAL 122 17.29 +/- 3.73 0.020% * 4.8426% (0.52 0.02 0.02) = 0.011% T HA LYS+ 44 - HB3 LYS+ 55 14.87 +/- 1.36 0.020% * 4.1309% (0.44 0.02 0.02) = 0.009% HD3 PRO 86 - HB3 PRO 35 20.53 +/- 5.22 0.019% * 2.6508% (0.28 0.02 0.02) = 0.006% HD2 PRO 86 - HB3 PRO 35 21.01 +/- 5.92 0.023% * 0.4238% (0.05 0.02 0.02) = 0.001% HA VAL 125 - HB3 PRO 35 26.33 +/- 6.36 0.014% * 0.6849% (0.07 0.02 0.02) = 0.001% HA LYS+ 44 - HB3 PRO 35 18.05 +/- 0.77 0.005% * 1.6336% (0.18 0.02 0.02) = 0.001% T HA LYS+ 44 - HB VAL 122 24.54 +/- 2.26 0.001% * 3.2113% (0.34 0.02 0.02) = 0.000% HD2 PRO 116 - HB3 PRO 35 22.95 +/- 3.76 0.003% * 0.5436% (0.06 0.02 0.02) = 0.000% HA ILE 48 - HB3 PRO 35 23.10 +/- 0.68 0.001% * 1.3183% (0.14 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 PRO 35 24.73 +/- 4.60 0.003% * 0.4810% (0.05 0.02 0.02) = 0.000% HA VAL 125 - HB2 PRO 116 20.25 +/- 2.59 0.004% * 0.3532% (0.04 0.02 0.02) = 0.000% HD3 PRO 86 - HB3 LYS+ 55 33.47 +/- 2.21 0.000% * 6.7032% (0.72 0.02 0.02) = 0.000% HA ILE 48 - HB VAL 122 29.65 +/- 2.59 0.000% * 2.5915% (0.28 0.02 0.02) = 0.000% T HA LYS+ 44 - HB2 PRO 116 25.62 +/- 1.39 0.001% * 0.8424% (0.09 0.02 0.02) = 0.000% HB2 SER 85 - HB3 LYS+ 55 32.80 +/- 2.34 0.000% * 3.3809% (0.36 0.02 0.02) = 0.000% HA VAL 87 - HB3 LYS+ 55 37.21 +/- 3.01 0.000% * 5.5618% (0.60 0.02 0.02) = 0.000% HB3 SER 88 - HB3 LYS+ 55 39.87 +/- 3.60 0.000% * 6.2292% (0.67 0.02 0.02) = 0.000% HA ILE 48 - HB2 PRO 116 29.37 +/- 1.77 0.000% * 0.6798% (0.07 0.02 0.02) = 0.000% HD2 PRO 86 - HB3 LYS+ 55 34.21 +/- 2.01 0.000% * 1.0717% (0.12 0.02 0.02) = 0.000% HD2 PRO 116 - HB3 LYS+ 55 36.26 +/- 2.54 0.000% * 1.3746% (0.15 0.02 0.02) = 0.000% HA2 GLY 92 - HB3 LYS+ 55 39.75 +/- 2.23 0.000% * 1.2164% (0.13 0.02 0.02) = 0.000% HA VAL 125 - HB3 LYS+ 55 44.15 +/- 4.87 0.000% * 1.7320% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3577 (8.27, 2.26, 32.16 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ASN 89 - HB2 PRO 86 5.76 +/- 1.30 27.861% * 17.4902% (0.18 0.02 0.02) = 49.747% HN ASP- 115 - HB2 PRO 86 6.16 +/- 1.05 22.742% * 7.9114% (0.08 0.02 0.02) = 18.367% HN ALA 91 - HB2 PRO 86 6.57 +/- 2.13 24.390% * 4.9063% (0.05 0.02 0.02) = 12.216% HN ASP- 115 - HG3 MET 118 8.74 +/- 2.70 11.927% * 7.9926% (0.08 0.02 0.02) = 9.731% HN ASN 89 - HG3 MET 118 12.28 +/- 2.56 2.035% * 17.6697% (0.18 0.02 0.02) = 3.670% HN ALA 91 - HG3 MET 118 8.93 +/- 2.13 7.235% * 4.9567% (0.05 0.02 0.02) = 3.661% HN THR 106 - HG3 MET 118 13.34 +/- 4.29 3.737% * 6.6909% (0.07 0.02 0.02) = 2.552% HN THR 106 - HB2 PRO 86 15.83 +/- 2.31 0.068% * 6.6229% (0.07 0.02 0.02) = 0.046% HN ASP- 28 - HB2 PRO 86 25.25 +/- 2.91 0.005% * 12.8139% (0.13 0.02 0.02) = 0.006% HN ASP- 28 - HG3 MET 118 29.94 +/- 3.48 0.002% * 12.9454% (0.13 0.02 0.02) = 0.002% Peak unassigned. Peak 3578 (0.72, 2.35, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3579 (0.91, 2.35, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3580 (2.07, 2.06, 32.18 ppm): 11 chemical-shift based assignments, quality = 0.0231, support = 0.928, residual support = 4.16: HA1 GLY 58 - HB VAL 62 4.67 +/- 1.16 44.112% * 56.3749% (0.02 0.97 4.33) = 96.026% kept HB VAL 65 - HB VAL 62 6.77 +/- 3.21 32.436% * 1.6492% (0.03 0.02 0.02) = 2.066% HB2 GLU- 45 - HB VAL 62 6.27 +/- 1.81 22.942% * 2.0596% (0.04 0.02 8.71) = 1.825% HB2 LEU 43 - HB VAL 62 8.91 +/- 0.94 0.441% * 3.8974% (0.08 0.02 0.02) = 0.066% HG3 ARG+ 53 - HB VAL 62 15.22 +/- 2.33 0.054% * 6.8383% (0.14 0.02 0.02) = 0.014% HB3 GLU- 75 - HB VAL 62 17.49 +/- 2.34 0.010% * 6.8850% (0.14 0.02 0.02) = 0.003% HD3 LYS+ 110 - HB VAL 62 26.31 +/- 4.06 0.002% * 5.0885% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 110 - HB VAL 62 25.86 +/- 3.49 0.001% * 4.4931% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 120 - HB VAL 62 31.04 +/- 2.64 0.000% * 7.2611% (0.15 0.02 0.02) = 0.000% HB VAL 125 - HB VAL 62 32.93 +/- 5.12 0.000% * 3.6058% (0.07 0.02 0.02) = 0.000% HB VAL 87 - HB VAL 62 28.88 +/- 2.94 0.000% * 1.8472% (0.04 0.02 0.02) = 0.000% Distance limit 5.18 A violated in 4 structures by 0.31 A, kept. Peak 3581 (0.96, 2.06, 32.18 ppm): 9 chemical-shift based assignments, quality = 0.0866, support = 3.42, residual support = 44.7: O QG2 VAL 62 - HB VAL 62 2.11 +/- 0.01 99.745% * 95.3429% (0.09 3.42 44.67) = 99.998% kept QG2 ILE 29 - HB VAL 62 7.00 +/- 1.15 0.120% * 0.6367% (0.10 0.02 0.02) = 0.001% HG3 LYS+ 63 - HB VAL 62 7.49 +/- 0.69 0.069% * 0.7521% (0.12 0.02 33.13) = 0.001% QG2 VAL 99 - HB VAL 62 10.57 +/- 2.41 0.026% * 0.9310% (0.14 0.02 0.02) = 0.000% HG12 ILE 29 - HB VAL 62 9.29 +/- 1.70 0.024% * 0.5178% (0.08 0.02 0.02) = 0.000% HG12 ILE 68 - HB VAL 62 9.99 +/- 1.49 0.013% * 0.6367% (0.10 0.02 0.02) = 0.000% HG LEU 74 - HB VAL 62 13.84 +/- 2.33 0.002% * 0.7184% (0.11 0.02 0.02) = 0.000% QD1 LEU 17 - HB VAL 62 18.23 +/- 1.76 0.000% * 0.2191% (0.03 0.02 0.02) = 0.000% QG1 VAL 105 - HB VAL 62 20.45 +/- 3.33 0.000% * 0.2454% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3582 (0.75, 2.06, 32.18 ppm): 6 chemical-shift based assignments, quality = 0.116, support = 0.019, residual support = 0.991: HG3 LYS+ 44 - HB VAL 62 3.42 +/- 0.86 94.041% * 26.8223% (0.12 0.02 1.04) = 95.003% kept HG3 LYS+ 66 - HB VAL 62 7.06 +/- 1.53 4.036% * 26.8223% (0.12 0.02 0.02) = 4.078% QD1 ILE 68 - HB VAL 62 8.77 +/- 1.38 1.213% * 15.0178% (0.07 0.02 0.02) = 0.686% QG2 VAL 40 - HB VAL 62 9.79 +/- 1.21 0.553% * 8.3526% (0.04 0.02 0.02) = 0.174% HG12 ILE 100 - HB VAL 62 15.46 +/- 3.42 0.056% * 16.3048% (0.07 0.02 0.02) = 0.035% HG LEU 74 - HB VAL 62 13.84 +/- 2.33 0.100% * 6.6802% (0.03 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3583 (1.19, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3584 (0.72, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3585 (0.55, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3586 (0.55, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3587 (0.36, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3588 (0.36, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3589 (1.19, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3590 (1.63, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3591 (1.63, 1.44, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3592 (1.44, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3593 (4.27, 1.63, 32.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3594 (1.46, 1.61, 31.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3595 (4.29, 1.61, 31.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3596 (4.59, 1.71, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3597 (1.45, 1.70, 32.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3598 (3.61, 2.18, 32.19 ppm): 4 chemical-shift based assignments, quality = 0.115, support = 1.95, residual support = 12.1: O HD2 PRO 104 - HB3 PRO 104 3.93 +/- 0.09 47.051% * 54.4582% (0.22 3.74 23.32) = 52.096% kept HD2 PRO 112 - HB3 PRO 104 4.04 +/- 1.37 52.941% * 44.5038% (0.45 1.50 4.94) = 47.904% HD2 PRO 31 - HB3 PRO 104 17.90 +/- 1.72 0.007% * 0.1617% (0.12 0.02 0.02) = 0.000% HA ILE 48 - HB3 PRO 104 24.95 +/- 2.37 0.001% * 0.8762% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3599 (3.76, 1.85, 32.26 ppm): 5 chemical-shift based assignments, quality = 0.525, support = 3.06, residual support = 23.3: O HD3 PRO 104 - HB2 PRO 104 3.77 +/- 0.29 99.986% * 97.3497% (0.52 3.06 23.32) = 100.000% kept HA LEU 43 - HB2 PRO 104 20.17 +/- 1.89 0.006% * 0.3129% (0.26 0.02 0.02) = 0.000% HA LYS+ 44 - HB2 PRO 104 19.71 +/- 1.94 0.006% * 0.2496% (0.21 0.02 0.02) = 0.000% HA ILE 48 - HB2 PRO 104 24.71 +/- 2.32 0.002% * 0.9725% (0.80 0.02 0.02) = 0.000% HB3 SER 27 - HB2 PRO 104 26.10 +/- 2.24 0.001% * 1.1153% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3600 (7.34, 7.37, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3601 (7.34, 7.31, 32.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3602 (2.58, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3603 (1.96, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3604 (2.36, 2.36, 31.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3605 (2.32, 2.32, 32.16 ppm): 2 diagonal assignments: HB3 PRO 86 - HB3 PRO 86 (0.68) kept HB2 PRO 86 - HB2 PRO 86 (0.09) Peak 3606 (1.96, 1.95, 32.25 ppm): 1 diagonal assignment: HB2 PRO 116 - HB2 PRO 116 (0.13) kept Peak 3607 (1.96, 2.32, 32.25 ppm): 22 chemical-shift based assignments, quality = 0.665, support = 1.66, residual support = 6.16: HG3 PRO 116 - HB3 PRO 86 3.53 +/- 0.83 27.151% * 66.5311% (0.89 2.23 8.27) = 74.433% kept HG3 PRO 116 - HB2 PRO 86 3.37 +/- 0.47 21.952% * 27.9975% (0.40 2.11 8.27) = 25.325% T HB2 PRO 116 - HB2 PRO 86 3.32 +/- 0.75 39.838% * 0.0907% (0.14 0.02 8.27) = 0.149% T HB2 PRO 116 - HB3 PRO 86 3.93 +/- 0.60 10.843% * 0.2039% (0.30 0.02 8.27) = 0.091% HB VAL 122 - HB3 PRO 86 12.68 +/- 3.09 0.037% * 0.5860% (0.88 0.02 0.02) = 0.001% HG2 PRO 112 - HB3 PRO 86 10.02 +/- 1.53 0.062% * 0.2458% (0.37 0.02 0.02) = 0.001% HG3 PRO 104 - HB3 PRO 86 11.34 +/- 2.10 0.038% * 0.3145% (0.47 0.02 0.02) = 0.000% HB VAL 122 - HB2 PRO 86 13.53 +/- 3.05 0.018% * 0.2607% (0.39 0.02 0.02) = 0.000% HG2 PRO 112 - HB2 PRO 86 10.67 +/- 1.48 0.038% * 0.1093% (0.16 0.02 0.02) = 0.000% HG3 PRO 104 - HB2 PRO 86 12.39 +/- 2.03 0.018% * 0.1399% (0.21 0.02 0.02) = 0.000% HB3 GLU- 109 - HB3 PRO 86 18.39 +/- 2.06 0.001% * 0.5770% (0.86 0.02 0.02) = 0.000% HB2 GLU- 75 - HB3 PRO 86 18.05 +/- 1.90 0.001% * 0.3868% (0.58 0.02 0.02) = 0.000% HG3 PRO 31 - HB3 PRO 86 19.71 +/- 1.68 0.001% * 0.5186% (0.78 0.02 0.02) = 0.000% HB3 GLU- 109 - HB2 PRO 86 18.79 +/- 2.03 0.001% * 0.2567% (0.38 0.02 0.02) = 0.000% HB VAL 73 - HB3 PRO 86 21.00 +/- 3.08 0.001% * 0.3626% (0.54 0.02 0.02) = 0.000% HB2 GLU- 75 - HB2 PRO 86 19.20 +/- 1.85 0.001% * 0.1721% (0.26 0.02 0.02) = 0.000% HG3 PRO 31 - HB2 PRO 86 20.64 +/- 1.50 0.000% * 0.2307% (0.34 0.02 0.02) = 0.000% HB VAL 73 - HB2 PRO 86 22.28 +/- 2.98 0.000% * 0.1613% (0.24 0.02 0.02) = 0.000% HB ILE 29 - HB3 PRO 86 21.07 +/- 2.93 0.001% * 0.0922% (0.14 0.02 0.02) = 0.000% HB ILE 29 - HB2 PRO 86 21.88 +/- 2.36 0.000% * 0.0410% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB3 PRO 86 35.34 +/- 3.17 0.000% * 0.4994% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 55 - HB2 PRO 86 36.16 +/- 2.92 0.000% * 0.2221% (0.33 0.02 0.02) = 0.000% Distance limit 5.30 A violated in 0 structures by 0.00 A, kept. Peak 3608 (2.36, 2.36, 34.32 ppm): 1 diagonal assignment: HB2 LYS+ 78 - HB2 LYS+ 78 (0.10) kept Peak 3609 (9.04, 2.40, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.669, support = 5.57, residual support = 33.9: HN THR 79 - HB2 LYS+ 78 2.43 +/- 0.65 99.999% * 99.6608% (0.67 5.57 33.91) = 100.000% kept HN GLY 30 - HB2 LYS+ 78 20.21 +/- 3.34 0.001% * 0.3392% (0.63 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3610 (7.59, 2.40, 34.10 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 5.65, residual support = 36.4: O HN LYS+ 78 - HB2 LYS+ 78 3.22 +/- 0.41 99.914% * 99.5286% (0.63 5.65 36.44) = 100.000% kept HN VAL 65 - HB2 LYS+ 78 15.79 +/- 4.39 0.041% * 0.0980% (0.18 0.02 0.02) = 0.000% HD22 ASN 119 - HB2 LYS+ 78 21.08 +/- 7.09 0.039% * 0.0980% (0.18 0.02 0.02) = 0.000% HN ASP- 25 - HB2 LYS+ 78 22.27 +/- 5.07 0.004% * 0.2067% (0.37 0.02 0.02) = 0.000% HD21 ASN 57 - HB2 LYS+ 78 23.90 +/- 5.44 0.003% * 0.0688% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3611 (6.71, 2.40, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.197, support = 0.9, residual support = 2.7: T QE TYR 83 - HB2 LYS+ 78 3.41 +/- 0.77 100.000% *100.0000% (0.20 0.90 2.70) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3612 (4.56, 2.40, 34.10 ppm): 5 chemical-shift based assignments, quality = 0.54, support = 1.72, residual support = 33.9: HA THR 79 - HB2 LYS+ 78 4.63 +/- 0.19 89.040% * 97.1137% (0.54 1.72 33.91) = 99.933% kept HA ALA 103 - HB2 LYS+ 78 10.95 +/- 3.87 9.795% * 0.4561% (0.22 0.02 0.02) = 0.052% HA LYS+ 72 - HB2 LYS+ 78 11.99 +/- 2.41 1.012% * 1.1292% (0.54 0.02 0.02) = 0.013% HA LEU 17 - HB2 LYS+ 78 14.63 +/- 1.61 0.131% * 1.0730% (0.51 0.02 0.02) = 0.002% HA ASP- 25 - HB2 LYS+ 78 24.84 +/- 5.23 0.021% * 0.2280% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3613 (2.40, 2.40, 34.10 ppm): 1 diagonal assignment: HB2 LYS+ 78 - HB2 LYS+ 78 (0.46) kept Peak 3614 (7.36, 2.24, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.324, support = 0.0154, residual support = 0.0154: HE22 GLN 102 - HG3 MET 126 20.56 +/- 7.00 16.849% * 50.1292% (0.42 0.02 0.02) = 77.023% kept HE22 GLN 102 - HB2 LYS+ 113 18.04 +/- 2.98 14.170% * 7.8911% (0.07 0.02 0.02) = 10.197% QE PHE 34 - HB2 LYS+ 113 13.07 +/- 2.01 44.695% * 1.9032% (0.02 0.02 0.02) = 7.757% HZ PHE 34 - HB2 LYS+ 113 14.59 +/- 2.16 22.104% * 1.9032% (0.02 0.02 0.02) = 3.836% QE PHE 34 - HG3 MET 126 29.29 +/- 4.22 0.552% * 12.0900% (0.10 0.02 0.02) = 0.609% HZ PHE 34 - HG3 MET 126 33.31 +/- 4.69 0.245% * 12.0900% (0.10 0.02 0.02) = 0.270% HZ2 TRP 51 - HB2 LYS+ 113 23.65 +/- 1.84 1.313% * 1.9032% (0.02 0.02 0.02) = 0.228% HZ2 TRP 51 - HG3 MET 126 40.89 +/- 6.67 0.072% * 12.0900% (0.10 0.02 0.02) = 0.079% Distance limit 5.50 A violated in 20 structures by 15.06 A, eliminated. Peak unassigned. Peak 3615 (8.19, 2.24, 33.78 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ALA 33 - HB2 LYS+ 113 11.94 +/- 1.92 36.854% * 3.8007% (0.06 0.02 0.02) = 32.883% HN ASN 119 - HB2 LYS+ 113 13.25 +/- 2.30 23.200% * 4.2285% (0.07 0.02 0.02) = 23.031% HN LYS+ 117 - HB2 LYS+ 113 12.02 +/- 1.23 34.010% * 2.8345% (0.05 0.02 0.02) = 22.631% HN ASN 119 - HG3 MET 126 20.44 +/- 2.60 2.254% * 26.8620% (0.44 0.02 0.02) = 14.216% HN LYS+ 117 - HG3 MET 126 23.22 +/- 2.28 0.829% * 18.0061% (0.30 0.02 0.02) = 3.504% HN ALA 33 - HG3 MET 126 28.64 +/- 4.56 0.414% * 24.1442% (0.40 0.02 0.02) = 2.349% HN SER 41 - HG3 MET 126 32.81 +/- 5.77 0.217% * 10.4465% (0.17 0.02 0.02) = 0.531% HN SER 41 - HB2 LYS+ 113 21.50 +/- 1.56 0.998% * 1.6444% (0.03 0.02 0.02) = 0.385% HN GLU- 45 - HB2 LYS+ 113 21.09 +/- 1.28 1.109% * 1.0926% (0.02 0.02 0.02) = 0.285% HN GLU- 45 - HG3 MET 126 35.71 +/- 5.74 0.114% * 6.9405% (0.11 0.02 0.02) = 0.185% Peak unassigned. Peak 3616 (7.36, 2.11, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.192, support = 1.64, residual support = 29.3: O HE22 GLN 102 - HG3 GLN 102 3.62 +/- 0.42 99.994% * 99.1247% (0.19 1.64 29.32) = 100.000% kept QE PHE 34 - HG3 GLN 102 21.08 +/- 1.59 0.004% * 0.2918% (0.05 0.02 0.02) = 0.000% HZ PHE 34 - HG3 GLN 102 23.75 +/- 1.82 0.002% * 0.2918% (0.05 0.02 0.02) = 0.000% HZ2 TRP 51 - HG3 GLN 102 26.72 +/- 2.89 0.001% * 0.2918% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3617 (8.19, 2.11, 33.78 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ASN 119 - HG3 GLN 102 18.16 +/- 2.86 32.981% * 31.0905% (0.20 0.02 0.02) = 43.129% HN ALA 33 - HG3 GLN 102 19.16 +/- 2.03 25.320% * 27.9449% (0.18 0.02 0.02) = 29.761% HN LYS+ 117 - HG3 GLN 102 19.54 +/- 2.58 20.159% * 20.8406% (0.13 0.02 0.02) = 17.670% HN SER 41 - HG3 GLN 102 21.47 +/- 1.84 12.669% * 12.0910% (0.08 0.02 0.02) = 6.443% HN GLU- 45 - HG3 GLN 102 22.97 +/- 1.91 8.871% * 8.0331% (0.05 0.02 0.02) = 2.997% Peak unassigned. Peak 3618 (8.92, 2.11, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.151, support = 4.72, residual support = 29.3: HN GLN 102 - HG3 GLN 102 4.21 +/- 0.46 99.509% * 99.4913% (0.15 4.72 29.32) = 99.999% kept HN THR 96 - HG3 GLN 102 11.98 +/- 1.63 0.433% * 0.1615% (0.06 0.02 0.02) = 0.001% HN ARG+ 22 - HG3 GLN 102 18.16 +/- 3.16 0.041% * 0.1293% (0.05 0.02 0.02) = 0.000% HN PHE 21 - HG3 GLN 102 19.54 +/- 2.14 0.018% * 0.2180% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3619 (9.07, 1.85, 34.49 ppm): 4 chemical-shift based assignments, quality = 0.952, support = 1.72, residual support = 8.07: O HN LYS+ 66 - HB2 LYS+ 66 3.49 +/- 0.37 99.390% * 98.2416% (0.95 1.72 8.07) = 99.998% kept HN LYS+ 66 - HB3 LYS+ 72 8.72 +/- 0.72 0.601% * 0.3237% (0.27 0.02 0.02) = 0.002% HN GLU- 54 - HB2 LYS+ 66 17.81 +/- 1.64 0.008% * 1.1174% (0.93 0.02 0.02) = 0.000% HN GLU- 54 - HB3 LYS+ 72 23.67 +/- 1.37 0.001% * 0.3173% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3620 (6.65, 2.11, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.196, support = 1.64, residual support = 29.3: O HE21 GLN 102 - HG3 GLN 102 3.67 +/- 0.53 100.000% *100.0000% (0.20 1.64 29.32) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3621 (6.66, 2.24, 33.78 ppm): 2 chemical-shift based assignments, quality = 0.179, support = 0.0161, residual support = 0.0161: HE21 GLN 102 - HG3 MET 126 20.59 +/- 7.29 39.758% * 86.3993% (0.22 0.02 0.02) = 80.742% kept HE21 GLN 102 - HB2 LYS+ 113 18.02 +/- 3.26 60.242% * 13.6007% (0.03 0.02 0.02) = 19.258% Distance limit 5.50 A violated in 20 structures by 15.09 A, eliminated. Peak unassigned. Peak 3622 (-0.03, 1.85, 33.99 ppm): 1 chemical-shift based assignment, quality = 0.105, support = 0.987, residual support = 3.61: T QD1 LEU 74 - HB3 LYS+ 72 3.92 +/- 1.31 100.000% *100.0000% (0.10 0.99 3.61) = 100.000% kept Distance limit 5.50 A violated in 4 structures by 0.08 A, kept. Not enough quality. Peak unassigned. Peak 3623 (0.01, 2.21, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.482, support = 0.0197, residual support = 0.0197: QG2 ILE 19 - HB VAL 99 8.69 +/- 1.39 95.448% * 31.8789% (0.49 0.02 0.02) = 98.403% kept QG2 ILE 19 - HG2 GLN 102 15.69 +/- 1.68 3.964% * 8.0551% (0.12 0.02 0.02) = 1.033% QG2 ILE 19 - HG3 MET 126 24.88 +/- 3.37 0.272% * 34.7245% (0.53 0.02 0.02) = 0.305% QG2 ILE 19 - HG2 MET 126 24.55 +/- 3.55 0.316% * 25.3415% (0.39 0.02 0.02) = 0.259% Distance limit 5.50 A violated in 20 structures by 3.19 A, eliminated. Peak unassigned. Peak 3624 (0.02, 2.28, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3625 (7.53, 1.67, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3626 (8.25, 1.67, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3627 (3.68, 1.67, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3628 (1.67, 1.67, 33.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3629 (7.76, 2.58, 32.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3630 (8.47, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3631 (8.85, 3.07, 30.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3632 (7.79, 2.86, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3633 (8.82, 2.86, 34.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3634 (8.60, 1.37, 36.77 ppm): 5 chemical-shift based assignments, quality = 0.692, support = 5.44, residual support = 46.9: O HN LYS+ 20 - HB3 LYS+ 20 3.50 +/- 0.19 99.790% * 99.5324% (0.69 5.44 46.86) = 100.000% kept HN VAL 80 - HB3 LYS+ 20 17.13 +/- 4.32 0.085% * 0.1423% (0.27 0.02 0.02) = 0.000% HN SER 85 - HB3 LYS+ 20 13.25 +/- 2.45 0.114% * 0.0750% (0.14 0.02 0.02) = 0.000% HN THR 39 - HB3 LYS+ 20 18.22 +/- 0.92 0.006% * 0.1558% (0.29 0.02 0.02) = 0.000% HN VAL 73 - HB3 LYS+ 20 18.70 +/- 1.04 0.005% * 0.0945% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3635 (4.96, 1.37, 36.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3636 (3.48, 1.37, 36.77 ppm): 6 chemical-shift based assignments, quality = 0.363, support = 0.735, residual support = 4.6: HA1 GLY 30 - HB3 LYS+ 20 4.72 +/- 0.71 85.670% * 88.1210% (0.37 0.74 4.64) = 99.299% kept T HD3 PRO 31 - HB3 LYS+ 20 6.53 +/- 0.77 13.069% * 3.9240% (0.60 0.02 0.02) = 0.675% HA VAL 80 - HB3 LYS+ 20 15.28 +/- 3.65 0.776% * 1.6978% (0.26 0.02 0.02) = 0.017% HA ILE 48 - HB3 LYS+ 20 13.38 +/- 0.64 0.208% * 1.3508% (0.21 0.02 0.02) = 0.004% HB3 SER 69 - HB3 LYS+ 20 13.53 +/- 1.49 0.234% * 1.1280% (0.17 0.02 0.02) = 0.003% HA1 GLY 71 - HB3 LYS+ 20 18.65 +/- 1.85 0.042% * 3.7785% (0.58 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3637 (1.95, 1.37, 36.77 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 PRO 31 - HB3 LYS+ 20 8.77 +/- 0.73 24.342% * 12.7047% (0.69 0.02 0.02) = 47.213% HB ILE 29 - HB3 LYS+ 20 7.34 +/- 0.89 65.103% * 3.9563% (0.21 0.02 0.02) = 39.321% HG2 PRO 112 - HB3 LYS+ 20 13.11 +/- 2.65 5.489% * 8.2921% (0.45 0.02 0.02) = 6.948% HG3 PRO 116 - HB3 LYS+ 20 15.46 +/- 1.96 1.086% * 11.8326% (0.64 0.02 0.02) = 1.962% HB3 GLU- 109 - HB3 LYS+ 20 19.97 +/- 4.11 0.867% * 10.2639% (0.56 0.02 0.02) = 1.358% HB2 GLU- 75 - HB3 LYS+ 20 17.98 +/- 2.21 0.502% * 11.1188% (0.60 0.02 0.02) = 0.852% HG3 PRO 104 - HB3 LYS+ 20 14.96 +/- 1.56 1.196% * 3.9563% (0.21 0.02 0.02) = 0.723% T HB2 PRO 116 - HB3 LYS+ 20 16.87 +/- 2.18 0.613% * 7.2570% (0.39 0.02 0.02) = 0.679% HB VAL 122 - HB3 LYS+ 20 19.53 +/- 2.73 0.288% * 10.7066% (0.58 0.02 0.02) = 0.470% T HB3 LYS+ 55 - HB3 LYS+ 20 21.87 +/- 2.22 0.134% * 12.5643% (0.68 0.02 0.02) = 0.257% HB VAL 73 - HB3 LYS+ 20 19.66 +/- 1.54 0.204% * 4.8108% (0.26 0.02 0.02) = 0.150% HB3 PRO 35 - HB3 LYS+ 20 20.00 +/- 0.98 0.176% * 2.5367% (0.14 0.02 0.02) = 0.068% Peak unassigned. Peak 3638 (2.73, 1.37, 36.77 ppm): 4 chemical-shift based assignments, quality = 0.531, support = 3.26, residual support = 46.9: HE3 LYS+ 20 - HB3 LYS+ 20 3.45 +/- 0.77 96.112% * 97.7209% (0.53 3.26 46.86) = 99.969% kept HB3 PHE 21 - HB3 LYS+ 20 6.86 +/- 0.60 3.842% * 0.7424% (0.66 0.02 14.18) = 0.030% HB3 ASP- 115 - HB3 LYS+ 20 15.35 +/- 2.18 0.034% * 0.7848% (0.70 0.02 0.02) = 0.000% HA1 GLY 58 - HB3 LYS+ 20 16.99 +/- 0.97 0.013% * 0.7519% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3639 (1.14, 1.89, 37.09 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 0.0169, residual support = 2.04: QG2 THR 96 - HG2 GLU- 18 4.64 +/- 1.08 90.715% * 11.4336% (0.30 0.02 2.42) = 84.359% kept HG3 LYS+ 32 - HG2 GLU- 18 9.07 +/- 1.60 5.792% * 20.9728% (0.54 0.02 0.02) = 9.879% QB ALA 33 - HG2 GLU- 18 10.01 +/- 0.84 1.649% * 20.9728% (0.54 0.02 0.02) = 2.813% HD3 LYS+ 111 - HG2 GLU- 18 10.93 +/- 1.53 1.630% * 19.4898% (0.50 0.02 0.02) = 2.583% HG LEU 74 - HG2 GLU- 18 14.27 +/- 2.25 0.205% * 21.7121% (0.56 0.02 0.02) = 0.362% HG3 PRO 59 - HG2 GLU- 18 25.63 +/- 3.03 0.010% * 5.4189% (0.14 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 5 structures by 0.06 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3640 (0.84, 1.89, 37.09 ppm): 13 chemical-shift based assignments, quality = 0.277, support = 1.81, residual support = 10.5: HG2 LYS+ 113 - HG2 GLU- 18 4.72 +/- 1.45 39.478% * 60.8392% (0.43 2.80 16.30) = 64.557% kept HG3 LYS+ 113 - HG2 GLU- 18 4.77 +/- 1.44 36.369% * 36.0787% (0.32 2.24 16.30) = 35.268% QD2 LEU 17 - HG2 GLU- 18 6.48 +/- 1.06 17.925% * 0.2550% (0.25 0.02 29.34) = 0.123% QG1 VAL 94 - HG2 GLU- 18 7.53 +/- 1.06 3.782% * 0.3907% (0.39 0.02 0.43) = 0.040% HB ILE 101 - HG2 GLU- 18 13.16 +/- 3.04 0.434% * 0.2992% (0.30 0.02 0.02) = 0.003% T QD1 ILE 29 - HG2 GLU- 18 12.71 +/- 1.13 0.215% * 0.5575% (0.55 0.02 0.02) = 0.003% QG2 ILE 100 - HG2 GLU- 18 11.49 +/- 2.49 0.928% * 0.0996% (0.10 0.02 0.02) = 0.002% QD1 LEU 90 - HG2 GLU- 18 14.64 +/- 2.29 0.330% * 0.1125% (0.11 0.02 0.02) = 0.001% HG LEU 74 - HG2 GLU- 18 14.27 +/- 2.25 0.144% * 0.2202% (0.22 0.02 0.02) = 0.001% QD2 LEU 90 - HG2 GLU- 18 13.72 +/- 1.71 0.159% * 0.1940% (0.19 0.02 0.02) = 0.001% HG3 LYS+ 117 - HG2 GLU- 18 16.64 +/- 2.18 0.050% * 0.3907% (0.39 0.02 0.02) = 0.001% HG2 LYS+ 117 - HG2 GLU- 18 16.87 +/- 1.97 0.038% * 0.4750% (0.47 0.02 0.02) = 0.000% QD2 LEU 67 - HG2 GLU- 18 13.19 +/- 0.87 0.148% * 0.0878% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.24 A, eliminated. Peak unassigned. Peak 3641 (0.68, 1.89, 37.09 ppm): 6 chemical-shift based assignments, quality = 0.317, support = 0.013, residual support = 0.279: QG2 VAL 94 - HG2 GLU- 18 5.77 +/- 0.93 64.004% * 20.9632% (0.49 0.02 0.43) = 65.068% kept QD1 ILE 19 - HG2 GLU- 18 6.84 +/- 0.46 25.088% * 19.3514% (0.45 0.02 0.02) = 23.544% HG12 ILE 19 - HG2 GLU- 18 7.86 +/- 0.59 10.573% * 21.6737% (0.50 0.02 0.02) = 11.113% QG1 VAL 62 - HG2 GLU- 18 15.70 +/- 1.77 0.208% * 22.3090% (0.52 0.02 0.02) = 0.225% HG LEU 67 - HG2 GLU- 18 16.89 +/- 1.09 0.109% * 8.2436% (0.19 0.02 0.02) = 0.043% HG2 PRO 59 - HG2 GLU- 18 25.83 +/- 3.22 0.017% * 7.4591% (0.17 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 11 structures by 0.53 A, eliminated. Peak unassigned. Peak 3642 (0.39, 2.13, 36.88 ppm): 3 chemical-shift based assignments, quality = 0.338, support = 0.0154, residual support = 0.0154: QD1 ILE 48 - HG3 GLU- 56 4.06 +/- 1.24 66.503% * 42.5895% (0.44 0.02 0.02) = 76.962% kept HG12 ILE 48 - HG3 GLU- 56 5.60 +/- 1.68 12.654% * 42.5895% (0.44 0.02 0.02) = 14.644% HG13 ILE 48 - HG3 GLU- 56 5.36 +/- 1.40 20.843% * 14.8211% (0.15 0.02 0.02) = 8.394% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3643 (4.23, 2.13, 36.90 ppm): 13 chemical-shift based assignments, quality = 0.0904, support = 2.93, residual support = 8.37: O HA GLU- 56 - HG3 GLU- 56 2.94 +/- 0.46 75.195% * 79.4654% (0.09 2.95 8.43) = 99.248% kept HA PRO 59 - HG3 GLU- 56 5.92 +/- 2.74 16.551% * 1.5413% (0.26 0.02 0.02) = 0.424% HB3 SER 49 - HG3 GLU- 56 7.60 +/- 2.90 4.298% * 2.1799% (0.37 0.02 0.02) = 0.156% HA SER 49 - HG3 GLU- 56 6.64 +/- 2.07 3.094% * 2.6982% (0.46 0.02 0.02) = 0.139% HA GLU- 54 - HG3 GLU- 56 8.99 +/- 1.12 0.611% * 2.6272% (0.44 0.02 0.02) = 0.027% HA ALA 42 - HG3 GLU- 56 10.44 +/- 2.45 0.185% * 2.3614% (0.40 0.02 0.02) = 0.007% HA LYS+ 44 - HG3 GLU- 56 10.19 +/- 1.22 0.064% * 0.4487% (0.08 0.02 0.02) = 0.000% HA GLU- 18 - HG3 GLU- 56 23.83 +/- 0.98 0.000% * 2.7163% (0.46 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 56 25.51 +/- 5.29 0.001% * 0.4768% (0.08 0.02 0.02) = 0.000% HA LYS+ 110 - HG3 GLU- 56 31.88 +/- 4.21 0.000% * 2.2739% (0.38 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 GLU- 56 30.25 +/- 1.62 0.000% * 0.7569% (0.13 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 56 33.62 +/- 4.36 0.000% * 1.0217% (0.17 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 56 35.17 +/- 4.65 0.000% * 1.4323% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3644 (4.23, 2.46, 36.90 ppm): 26 chemical-shift based assignments, quality = 0.512, support = 2.0, residual support = 9.87: T HA ALA 42 - HG3 GLU- 45 4.49 +/- 1.23 18.832% * 88.9967% (0.52 2.05 10.12) = 97.477% kept HA SER 49 - HG3 GLU- 45 5.66 +/- 1.36 13.977% * 0.9899% (0.60 0.02 0.02) = 0.805% T HA ALA 42 - HG2 GLU- 45 4.17 +/- 1.13 27.710% * 0.4637% (0.28 0.02 10.12) = 0.747% HB3 SER 49 - HG3 GLU- 45 6.13 +/- 1.47 9.235% * 0.7998% (0.48 0.02 0.02) = 0.430% HA PRO 59 - HG3 GLU- 45 7.45 +/- 2.61 5.478% * 0.5655% (0.34 0.02 0.02) = 0.180% HA PRO 59 - HG2 GLU- 45 7.54 +/- 2.81 7.634% * 0.3027% (0.18 0.02 0.02) = 0.134% HA SER 49 - HG2 GLU- 45 6.62 +/- 1.35 2.565% * 0.5299% (0.32 0.02 0.02) = 0.079% HB3 SER 49 - HG2 GLU- 45 7.12 +/- 1.34 1.804% * 0.4281% (0.26 0.02 0.02) = 0.045% HA GLU- 56 - HG3 GLU- 45 8.27 +/- 2.25 3.388% * 0.1977% (0.12 0.02 0.02) = 0.039% HA GLU- 56 - HG2 GLU- 45 8.94 +/- 2.16 4.942% * 0.1058% (0.06 0.02 0.02) = 0.030% HA LYS+ 44 - HG3 GLU- 45 6.46 +/- 0.49 2.037% * 0.1646% (0.10 0.02 12.47) = 0.020% HA LYS+ 44 - HG2 GLU- 45 6.60 +/- 0.71 2.343% * 0.0881% (0.05 0.02 12.47) = 0.012% HA GLU- 54 - HG3 GLU- 45 14.01 +/- 2.15 0.027% * 0.9639% (0.58 0.02 0.02) = 0.001% HA GLU- 54 - HG2 GLU- 45 14.70 +/- 2.27 0.019% * 0.5159% (0.31 0.02 0.02) = 0.001% HA GLU- 18 - HG3 GLU- 45 20.65 +/- 0.88 0.002% * 0.9966% (0.60 0.02 0.02) = 0.000% HA GLU- 18 - HG2 GLU- 45 20.81 +/- 1.13 0.002% * 0.5334% (0.32 0.02 0.02) = 0.000% HA ASP- 82 - HG3 GLU- 45 22.72 +/- 3.99 0.002% * 0.1749% (0.11 0.02 0.02) = 0.000% HA ASP- 82 - HG2 GLU- 45 22.57 +/- 3.75 0.002% * 0.0936% (0.06 0.02 0.02) = 0.000% HA LYS+ 110 - HG3 GLU- 45 28.79 +/- 3.67 0.000% * 0.8342% (0.51 0.02 0.02) = 0.000% HA LYS+ 110 - HG2 GLU- 45 28.81 +/- 3.59 0.000% * 0.4465% (0.27 0.02 0.02) = 0.000% HA2 GLY 114 - HG3 GLU- 45 27.09 +/- 1.42 0.000% * 0.2777% (0.17 0.02 0.02) = 0.000% HA LYS+ 108 - HG3 GLU- 45 31.95 +/- 4.42 0.000% * 0.5255% (0.32 0.02 0.02) = 0.000% HA GLU- 109 - HG3 GLU- 45 30.37 +/- 4.36 0.000% * 0.3748% (0.23 0.02 0.02) = 0.000% HA2 GLY 114 - HG2 GLU- 45 27.20 +/- 1.65 0.000% * 0.1486% (0.09 0.02 0.02) = 0.000% HA LYS+ 108 - HG2 GLU- 45 31.89 +/- 4.51 0.000% * 0.2813% (0.17 0.02 0.02) = 0.000% HA GLU- 109 - HG2 GLU- 45 30.37 +/- 4.31 0.000% * 0.2006% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.06 A, kept. Peak 3645 (3.87, 2.46, 36.90 ppm): 20 chemical-shift based assignments, quality = 0.21, support = 0.0102, residual support = 6.38: HA LYS+ 44 - HG3 GLU- 45 6.46 +/- 0.49 35.489% * 6.5621% (0.41 0.02 12.47) = 51.198% kept HA LYS+ 44 - HG2 GLU- 45 6.60 +/- 0.71 33.903% * 3.5125% (0.22 0.02 12.47) = 26.180% HA ILE 48 - HG3 GLU- 45 7.31 +/- 0.84 21.104% * 3.9199% (0.25 0.02 0.02) = 18.186% HA ILE 48 - HG2 GLU- 45 8.10 +/- 0.69 9.401% * 2.0982% (0.13 0.02 0.02) = 4.336% HB2 SER 85 - HG3 GLU- 45 26.03 +/- 2.63 0.010% * 9.6598% (0.61 0.02 0.02) = 0.022% HB2 SER 85 - HG2 GLU- 45 25.98 +/- 3.02 0.012% * 5.1705% (0.32 0.02 0.02) = 0.014% HD2 PRO 86 - HG3 GLU- 45 27.48 +/- 2.09 0.006% * 7.3823% (0.46 0.02 0.02) = 0.010% HA VAL 87 - HG3 GLU- 45 30.84 +/- 2.69 0.004% * 8.3792% (0.52 0.02 0.02) = 0.007% HD2 PRO 116 - HG3 GLU- 45 29.97 +/- 1.50 0.003% * 8.0685% (0.51 0.02 0.02) = 0.006% HD2 PRO 86 - HG2 GLU- 45 27.46 +/- 2.47 0.007% * 3.9514% (0.25 0.02 0.02) = 0.006% HB3 SER 77 - HG3 GLU- 45 24.17 +/- 2.27 0.014% * 1.8233% (0.11 0.02 0.02) = 0.006% HD3 PRO 86 - HG3 GLU- 45 26.62 +/- 1.79 0.007% * 3.2950% (0.21 0.02 0.02) = 0.005% HA VAL 87 - HG2 GLU- 45 30.87 +/- 2.99 0.004% * 4.4850% (0.28 0.02 0.02) = 0.004% HB3 SER 88 - HG3 GLU- 45 33.47 +/- 2.98 0.002% * 7.3823% (0.46 0.02 0.02) = 0.003% HB3 SER 77 - HG2 GLU- 45 23.75 +/- 2.34 0.016% * 0.9760% (0.06 0.02 0.02) = 0.003% HD2 PRO 116 - HG2 GLU- 45 30.08 +/- 1.84 0.003% * 4.3188% (0.27 0.02 0.02) = 0.003% HA VAL 125 - HG3 GLU- 45 35.73 +/- 4.88 0.002% * 8.6632% (0.54 0.02 0.02) = 0.003% HD3 PRO 86 - HG2 GLU- 45 26.58 +/- 2.09 0.008% * 1.7637% (0.11 0.02 0.02) = 0.003% HB3 SER 88 - HG2 GLU- 45 33.52 +/- 3.26 0.002% * 3.9514% (0.25 0.02 0.02) = 0.002% HA VAL 125 - HG2 GLU- 45 35.45 +/- 5.11 0.002% * 4.6371% (0.29 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 18 structures by 0.96 A, eliminated. Peak unassigned. Peak 3646 (0.96, 2.46, 36.90 ppm): 18 chemical-shift based assignments, quality = 0.156, support = 0.82, residual support = 5.03: QG2 VAL 62 - HG3 GLU- 45 4.70 +/- 0.78 42.038% * 54.2672% (0.27 1.42 8.71) = 57.683% kept QG2 VAL 62 - HG2 GLU- 45 4.59 +/- 0.70 47.390% * 35.1527% (0.15 1.72 8.71) = 42.122% QG2 ILE 29 - HG3 GLU- 45 7.68 +/- 0.75 3.671% * 0.8963% (0.32 0.02 0.02) = 0.083% QG2 ILE 29 - HG2 GLU- 45 8.08 +/- 0.89 2.445% * 0.4797% (0.17 0.02 0.02) = 0.030% HG3 LYS+ 63 - HG2 GLU- 45 10.69 +/- 2.31 1.494% * 0.5899% (0.21 0.02 0.02) = 0.022% HG3 LYS+ 63 - HG3 GLU- 45 11.03 +/- 2.24 0.774% * 1.1020% (0.39 0.02 0.02) = 0.022% HG12 ILE 29 - HG3 GLU- 45 10.69 +/- 1.24 0.508% * 0.7003% (0.25 0.02 0.02) = 0.009% HG12 ILE 68 - HG3 GLU- 45 11.05 +/- 1.10 0.368% * 0.8963% (0.32 0.02 0.02) = 0.008% QG2 VAL 99 - HG3 GLU- 45 13.17 +/- 2.25 0.177% * 1.4777% (0.52 0.02 0.02) = 0.007% HG12 ILE 68 - HG2 GLU- 45 10.99 +/- 1.43 0.504% * 0.4797% (0.17 0.02 0.02) = 0.006% QG2 VAL 99 - HG2 GLU- 45 12.94 +/- 2.34 0.215% * 0.7910% (0.28 0.02 0.02) = 0.004% HG12 ILE 29 - HG2 GLU- 45 11.27 +/- 1.34 0.337% * 0.3749% (0.13 0.02 0.02) = 0.003% HG LEU 74 - HG3 GLU- 45 17.35 +/- 1.79 0.022% * 1.2576% (0.45 0.02 0.02) = 0.001% HG LEU 74 - HG2 GLU- 45 16.92 +/- 1.95 0.030% * 0.6731% (0.24 0.02 0.02) = 0.001% QD1 LEU 17 - HG3 GLU- 45 19.95 +/- 1.62 0.009% * 0.2628% (0.09 0.02 0.02) = 0.000% QG1 VAL 105 - HG3 GLU- 45 22.75 +/- 2.82 0.005% * 0.2983% (0.11 0.02 0.02) = 0.000% QD1 LEU 17 - HG2 GLU- 45 19.95 +/- 1.99 0.009% * 0.1407% (0.05 0.02 0.02) = 0.000% QG1 VAL 105 - HG2 GLU- 45 22.64 +/- 2.99 0.005% * 0.1597% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Peak 3647 (2.12, 2.46, 36.90 ppm): Eliminated by volume filter. No tentative assignment possible. 20 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HG3 GLU- 56 - HG3 GLU- 45 6.77 +/- 2.27 18.342% * 8.6733% (0.42 0.02 0.02) = 34.850% T HA1 GLY 58 - HG3 GLU- 45 5.90 +/- 1.49 29.243% * 2.7247% (0.13 0.02 0.02) = 17.455% HB VAL 47 - HG3 GLU- 45 7.72 +/- 0.83 6.394% * 9.1687% (0.44 0.02 0.02) = 12.843% T HG3 GLU- 56 - HG2 GLU- 45 7.33 +/- 2.23 11.903% * 4.6425% (0.22 0.02 0.02) = 12.105% T HA1 GLY 58 - HG2 GLU- 45 6.23 +/- 1.50 19.180% * 1.4584% (0.07 0.02 0.02) = 6.128% HB3 LEU 43 - HG3 GLU- 45 8.96 +/- 0.88 3.330% * 8.1682% (0.39 0.02 0.38) = 5.959% HB VAL 47 - HG2 GLU- 45 8.29 +/- 0.91 4.944% * 4.9077% (0.24 0.02 0.02) = 5.315% HB3 LEU 43 - HG2 GLU- 45 8.92 +/- 0.95 3.764% * 4.3721% (0.21 0.02 0.38) = 3.605% HB VAL 65 - HG3 GLU- 45 11.05 +/- 2.12 1.375% * 3.1485% (0.15 0.02 0.02) = 0.948% HB VAL 65 - HG2 GLU- 45 10.60 +/- 1.86 1.312% * 1.6852% (0.08 0.02 0.02) = 0.484% HB2 ASP- 28 - HG3 GLU- 45 15.70 +/- 1.12 0.078% * 9.1687% (0.44 0.02 0.02) = 0.156% HB2 ASP- 28 - HG2 GLU- 45 16.36 +/- 1.01 0.064% * 4.9077% (0.24 0.02 0.02) = 0.069% HB3 GLU- 75 - HG3 GLU- 45 21.23 +/- 1.80 0.013% * 11.1186% (0.53 0.02 0.02) = 0.033% HB3 GLU- 75 - HG2 GLU- 45 20.84 +/- 1.89 0.015% * 5.9513% (0.29 0.02 0.02) = 0.020% HB3 LYS+ 78 - HG3 GLU- 45 23.06 +/- 3.63 0.012% * 3.5106% (0.17 0.02 0.02) = 0.009% HG3 GLN 102 - HG3 GLU- 45 25.53 +/- 2.65 0.005% * 6.6431% (0.32 0.02 0.02) = 0.008% HB3 LYS+ 78 - HG2 GLU- 45 22.68 +/- 3.57 0.013% * 1.8791% (0.09 0.02 0.02) = 0.005% HG3 GLN 102 - HG2 GLU- 45 25.21 +/- 2.74 0.006% * 3.5558% (0.17 0.02 0.02) = 0.005% HB VAL 87 - HG3 GLU- 45 30.87 +/- 3.09 0.003% * 2.8111% (0.13 0.02 0.02) = 0.002% HB VAL 87 - HG2 GLU- 45 30.91 +/- 3.37 0.004% * 1.5047% (0.07 0.02 0.02) = 0.001% Peak unassigned. Peak 3648 (2.46, 2.46, 36.90 ppm): 1 diagonal assignment: HG3 GLU- 45 - HG3 GLU- 45 (0.21) kept Peak 3649 (2.13, 2.13, 36.97 ppm): 1 diagonal assignment: HG3 GLU- 56 - HG3 GLU- 56 (0.15) kept Peak 3650 (4.93, 2.21, 36.97 ppm): 18 chemical-shift based assignments, quality = 0.139, support = 0.66, residual support = 30.8: HA GLN 102 - HG3 GLU- 75 4.54 +/- 1.32 87.930% * 44.3845% (0.14 0.67 31.38) = 98.299% kept HA HIS+ 98 - HG3 GLU- 18 8.25 +/- 1.09 6.750% * 7.3083% (0.78 0.02 0.02) = 1.243% HA GLN 102 - HG3 GLU- 107 12.36 +/- 2.50 1.325% * 3.5411% (0.38 0.02 0.02) = 0.118% HA ALA 33 - HG3 GLU- 18 11.89 +/- 0.77 0.652% * 6.3394% (0.68 0.02 0.02) = 0.104% HA GLN 102 - HG3 GLU- 18 15.49 +/- 2.07 0.324% * 6.3394% (0.68 0.02 0.02) = 0.052% HA HIS+ 98 - HG3 GLU- 75 10.75 +/- 1.42 1.243% * 1.5240% (0.16 0.02 0.02) = 0.048% HA HIS+ 98 - HG3 GLU- 109 17.70 +/- 4.21 0.562% * 3.2632% (0.35 0.02 0.02) = 0.046% HA ALA 33 - HG3 GLU- 109 21.93 +/- 6.57 0.571% * 2.8306% (0.30 0.02 0.02) = 0.041% HA HIS+ 98 - HG3 GLU- 107 17.94 +/- 3.89 0.239% * 4.0823% (0.44 0.02 0.02) = 0.025% HA ALA 33 - HG3 GLU- 107 22.73 +/- 5.96 0.108% * 3.5411% (0.38 0.02 0.02) = 0.010% HA GLN 102 - HG3 GLU- 109 16.38 +/- 2.22 0.125% * 2.8306% (0.30 0.02 0.02) = 0.009% HA ALA 33 - HG3 GLU- 75 16.70 +/- 1.36 0.086% * 1.3219% (0.14 0.02 0.02) = 0.003% HA ALA 33 - HG2 GLU- 56 20.11 +/- 2.23 0.041% * 1.2366% (0.13 0.02 0.02) = 0.001% HA HIS+ 98 - HG2 GLU- 56 20.67 +/- 2.03 0.024% * 1.4256% (0.15 0.02 0.02) = 0.001% HA HIS+ 98 - HG3 GLU- 54 24.95 +/- 2.69 0.008% * 3.2158% (0.34 0.02 0.02) = 0.001% HA ALA 33 - HG3 GLU- 54 25.63 +/- 1.42 0.006% * 2.7895% (0.30 0.02 0.02) = 0.000% HA GLN 102 - HG2 GLU- 56 27.68 +/- 2.74 0.003% * 1.2366% (0.13 0.02 0.02) = 0.000% HA GLN 102 - HG3 GLU- 54 31.96 +/- 3.40 0.001% * 2.7895% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.12 A, kept. Peak 3651 (4.47, 2.21, 36.97 ppm): 54 chemical-shift based assignments, quality = 0.157, support = 1.72, residual support = 28.9: HA ILE 101 - HG3 GLU- 75 3.82 +/- 1.09 51.271% * 49.3451% (0.16 1.73 29.11) = 99.129% kept HA GLU- 50 - HG2 GLU- 56 7.41 +/- 4.17 20.465% * 0.4314% (0.12 0.02 0.02) = 0.346% HA ILE 100 - HG3 GLU- 75 5.69 +/- 1.05 8.185% * 0.5863% (0.16 0.02 0.02) = 0.188% HA LYS+ 32 - HG3 GLU- 18 8.21 +/- 0.70 0.851% * 3.0187% (0.84 0.02 0.02) = 0.101% HA ASN 76 - HG3 GLU- 75 5.73 +/- 0.65 6.763% * 0.2611% (0.07 0.02 0.02) = 0.069% HA VAL 99 - HG3 GLU- 18 10.53 +/- 1.87 0.923% * 1.7243% (0.48 0.02 0.02) = 0.062% HA SER 77 - HG3 GLU- 75 6.79 +/- 1.70 9.561% * 0.1112% (0.03 0.02 0.02) = 0.042% HA CYS 123 - HG3 GLU- 107 11.85 +/- 3.93 0.671% * 0.4242% (0.12 0.02 0.02) = 0.011% HA ILE 100 - HG3 GLU- 18 13.01 +/- 1.80 0.097% * 2.8115% (0.78 0.02 0.02) = 0.011% HA VAL 99 - HG3 GLU- 75 8.52 +/- 0.88 0.541% * 0.3596% (0.10 0.02 0.02) = 0.008% HA ILE 101 - HG3 GLU- 18 13.90 +/- 2.47 0.063% * 2.7314% (0.76 0.02 0.02) = 0.007% HA PRO 86 - HG3 GLU- 18 13.17 +/- 1.87 0.056% * 2.9393% (0.82 0.02 0.02) = 0.006% HA ILE 101 - HG3 GLU- 107 14.59 +/- 2.78 0.083% * 1.5257% (0.42 0.02 0.02) = 0.005% HA GLU- 50 - HG3 GLU- 54 11.01 +/- 1.08 0.110% * 0.9731% (0.27 0.02 0.02) = 0.004% HA LYS+ 32 - HG3 GLU- 109 20.72 +/- 5.42 0.054% * 1.3479% (0.38 0.02 0.02) = 0.003% HA ILE 100 - HG3 GLU- 107 16.07 +/- 3.87 0.023% * 1.5704% (0.44 0.02 0.02) = 0.001% HA CYS 123 - HG3 GLU- 109 14.35 +/- 4.12 0.074% * 0.3391% (0.09 0.02 0.02) = 0.001% HA VAL 99 - HG3 GLU- 107 18.18 +/- 3.67 0.018% * 0.9632% (0.27 0.02 0.02) = 0.001% HA LYS+ 32 - HG3 GLU- 107 22.45 +/- 4.57 0.010% * 1.6862% (0.47 0.02 0.02) = 0.001% HA SER 77 - HG3 GLU- 18 18.95 +/- 3.63 0.028% * 0.5334% (0.15 0.02 0.02) = 0.001% HA ILE 100 - HG3 GLU- 109 18.42 +/- 3.57 0.010% * 1.2554% (0.35 0.02 0.02) = 0.000% HA ILE 101 - HG3 GLU- 109 17.64 +/- 2.46 0.009% * 1.2196% (0.34 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 18 19.88 +/- 3.12 0.008% * 1.2521% (0.35 0.02 0.02) = 0.000% HA PRO 86 - HG3 GLU- 107 21.00 +/- 2.43 0.005% * 1.6418% (0.46 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 GLU- 75 16.52 +/- 1.38 0.014% * 0.6295% (0.18 0.02 0.02) = 0.000% HA GLU- 50 - HG3 GLU- 18 21.31 +/- 2.42 0.004% * 2.2116% (0.62 0.02 0.02) = 0.000% HA PRO 86 - HG3 GLU- 75 17.50 +/- 2.49 0.012% * 0.6129% (0.17 0.02 0.02) = 0.000% HA VAL 99 - HG3 GLU- 109 19.07 +/- 3.57 0.008% * 0.7699% (0.21 0.02 0.02) = 0.000% HA CYS 123 - HG3 GLU- 75 16.15 +/- 4.02 0.037% * 0.1584% (0.04 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 107 18.14 +/- 3.09 0.008% * 0.6994% (0.19 0.02 0.02) = 0.000% HA PRO 86 - HG3 GLU- 109 20.35 +/- 1.52 0.004% * 1.3124% (0.37 0.02 0.02) = 0.000% HA CYS 123 - HG3 GLU- 18 19.86 +/- 2.31 0.003% * 0.7594% (0.21 0.02 0.02) = 0.000% HA LYS+ 32 - HG2 GLU- 56 19.45 +/- 1.80 0.004% * 0.5888% (0.16 0.02 0.02) = 0.000% HA LYS+ 32 - HG3 GLU- 54 23.76 +/- 1.37 0.001% * 1.3283% (0.37 0.02 0.02) = 0.000% HA SER 77 - HG3 GLU- 107 19.30 +/- 2.86 0.006% * 0.2979% (0.08 0.02 0.02) = 0.000% HA VAL 99 - HG2 GLU- 56 19.64 +/- 2.00 0.004% * 0.3363% (0.09 0.02 0.02) = 0.000% HA ILE 100 - HG2 GLU- 56 22.13 +/- 2.75 0.003% * 0.5484% (0.15 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 109 22.81 +/- 2.95 0.002% * 0.5591% (0.16 0.02 0.02) = 0.000% HA VAL 99 - HG3 GLU- 54 24.35 +/- 2.76 0.001% * 0.7587% (0.21 0.02 0.02) = 0.000% HA ILE 100 - HG3 GLU- 54 26.95 +/- 3.30 0.001% * 1.2371% (0.34 0.02 0.02) = 0.000% HA ILE 101 - HG3 GLU- 54 28.62 +/- 3.33 0.001% * 1.2019% (0.33 0.02 0.02) = 0.000% HA ILE 101 - HG2 GLU- 56 24.31 +/- 2.46 0.001% * 0.5328% (0.15 0.02 0.02) = 0.000% HA GLU- 50 - HG3 GLU- 109 34.08 +/- 6.58 0.000% * 0.9875% (0.27 0.02 0.02) = 0.000% HA SER 77 - HG3 GLU- 109 23.36 +/- 2.54 0.002% * 0.2382% (0.07 0.02 0.02) = 0.000% HA GLU- 50 - HG3 GLU- 75 27.35 +/- 2.09 0.001% * 0.4612% (0.13 0.02 0.02) = 0.000% HA GLU- 50 - HG3 GLU- 107 35.76 +/- 4.87 0.000% * 1.2354% (0.34 0.02 0.02) = 0.000% HA PRO 86 - HG3 GLU- 54 34.13 +/- 4.06 0.000% * 1.2933% (0.36 0.02 0.02) = 0.000% HA ASN 76 - HG3 GLU- 54 31.13 +/- 3.66 0.000% * 0.5509% (0.15 0.02 0.02) = 0.000% HA ASN 76 - HG2 GLU- 56 26.81 +/- 2.67 0.001% * 0.2442% (0.07 0.02 0.02) = 0.000% HA PRO 86 - HG2 GLU- 56 31.74 +/- 3.13 0.000% * 0.5733% (0.16 0.02 0.02) = 0.000% HA SER 77 - HG3 GLU- 54 31.14 +/- 3.81 0.000% * 0.2347% (0.07 0.02 0.02) = 0.000% HA SER 77 - HG2 GLU- 56 26.94 +/- 3.60 0.001% * 0.1040% (0.03 0.02 0.02) = 0.000% HA CYS 123 - HG3 GLU- 54 41.31 +/- 3.84 0.000% * 0.3342% (0.09 0.02 0.02) = 0.000% HA CYS 123 - HG2 GLU- 56 37.56 +/- 3.86 0.000% * 0.1481% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3652 (4.93, 1.89, 37.06 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 0.0172, residual support = 0.0172: HA HIS+ 98 - HG2 GLU- 18 8.95 +/- 1.04 83.972% * 36.5650% (0.60 0.02 0.02) = 85.795% kept HA ALA 33 - HG2 GLU- 18 13.05 +/- 0.83 10.053% * 31.7175% (0.52 0.02 0.02) = 8.910% HA GLN 102 - HG2 GLU- 18 15.05 +/- 2.02 5.975% * 31.7175% (0.52 0.02 0.02) = 5.295% Distance limit 5.50 A violated in 20 structures by 3.45 A, eliminated. Peak unassigned. Peak 3653 (4.46, 1.89, 37.06 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 32 - HG2 GLU- 18 9.54 +/- 0.72 28.135% * 15.1779% (0.62 0.02 0.02) = 42.272% HA VAL 99 - HG2 GLU- 18 11.18 +/- 1.66 14.099% * 13.4019% (0.55 0.02 0.02) = 18.704% HA PRO 86 - HG2 GLU- 18 12.20 +/- 1.97 9.197% * 15.7272% (0.64 0.02 0.02) = 14.318% HA LYS+ 111 - HG2 GLU- 18 9.02 +/- 1.11 38.072% * 2.4757% (0.10 0.02 0.02) = 9.330% HA ILE 101 - HG2 GLU- 18 13.76 +/- 2.45 5.057% * 16.0449% (0.65 0.02 0.02) = 8.031% HA ILE 100 - HG2 GLU- 18 13.25 +/- 1.66 4.288% * 16.0093% (0.65 0.02 0.02) = 6.796% HA GLU- 50 - HG2 GLU- 18 22.79 +/- 2.35 0.168% * 15.1779% (0.62 0.02 0.02) = 0.252% HA ASN 76 - HG2 GLU- 18 19.73 +/- 2.94 0.636% * 3.1753% (0.13 0.02 0.02) = 0.200% HB THR 24 - HG2 GLU- 18 20.18 +/- 1.78 0.349% * 2.8100% (0.11 0.02 0.02) = 0.097% Peak unassigned. Peak 3654 (1.28, 1.59, 36.44 ppm): 5 chemical-shift based assignments, quality = 0.431, support = 4.3, residual support = 44.4: O T HG2 LYS+ 32 - HB3 LYS+ 32 2.94 +/- 0.15 99.384% * 98.8147% (0.43 4.30 44.38) = 99.999% kept QG2 THR 46 - HB3 LYS+ 32 7.52 +/- 1.25 0.608% * 0.1384% (0.13 0.02 0.02) = 0.001% HG LEU 74 - HB3 LYS+ 32 16.05 +/- 1.08 0.004% * 0.3888% (0.36 0.02 0.02) = 0.000% HB3 LEU 74 - HB3 LYS+ 32 17.45 +/- 1.23 0.003% * 0.4158% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 55 - HB3 LYS+ 32 24.16 +/- 2.63 0.000% * 0.2423% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3655 (1.13, 1.59, 36.44 ppm): 6 chemical-shift based assignments, quality = 0.457, support = 3.5, residual support = 44.4: O HG3 LYS+ 32 - HB3 LYS+ 32 2.65 +/- 0.18 97.405% * 97.6856% (0.46 3.50 44.38) = 99.985% kept QB ALA 33 - HB3 LYS+ 32 5.01 +/- 0.37 2.502% * 0.5589% (0.46 0.02 18.72) = 0.015% HD3 LYS+ 111 - HB3 LYS+ 32 16.28 +/- 5.67 0.056% * 0.5702% (0.47 0.02 0.02) = 0.000% QG2 THR 96 - HB3 LYS+ 32 10.45 +/- 0.86 0.033% * 0.4566% (0.37 0.02 0.02) = 0.000% HG LEU 74 - HB3 LYS+ 32 16.05 +/- 1.08 0.002% * 0.5702% (0.47 0.02 0.02) = 0.000% QG2 THR 61 - HB3 LYS+ 32 17.28 +/- 1.75 0.002% * 0.1585% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3656 (4.71, 2.05, 35.94 ppm): 3 chemical-shift based assignments, quality = 0.326, support = 2.31, residual support = 24.6: O HA PRO 31 - HB3 PRO 31 2.73 +/- 0.00 99.468% * 98.7762% (0.33 2.31 24.61) = 99.995% kept HA2 GLY 30 - HB3 PRO 31 6.55 +/- 0.03 0.526% * 1.0212% (0.39 0.02 3.65) = 0.005% HA THR 61 - HB3 PRO 31 14.04 +/- 1.25 0.007% * 0.2026% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3657 (4.47, 2.05, 35.94 ppm): 9 chemical-shift based assignments, quality = 0.338, support = 2.49, residual support = 8.59: HA LYS+ 32 - HB3 PRO 31 4.52 +/- 0.12 97.983% * 96.0200% (0.34 2.49 8.59) = 99.992% kept HA VAL 99 - HB3 PRO 31 9.52 +/- 1.18 1.517% * 0.3032% (0.13 0.02 0.02) = 0.005% HA ILE 100 - HB3 PRO 31 13.27 +/- 0.96 0.174% * 0.6454% (0.28 0.02 0.02) = 0.001% HA GLU- 50 - HB3 PRO 31 13.31 +/- 1.73 0.215% * 0.4326% (0.19 0.02 0.02) = 0.001% HA ILE 101 - HB3 PRO 31 15.71 +/- 1.02 0.062% * 0.6105% (0.27 0.02 0.02) = 0.000% HA PRO 86 - HB3 PRO 31 19.88 +/- 2.07 0.017% * 0.7117% (0.31 0.02 0.02) = 0.000% HA ASN 76 - HB3 PRO 31 20.58 +/- 1.30 0.012% * 0.5750% (0.25 0.02 0.02) = 0.000% HA SER 77 - HB3 PRO 31 19.90 +/- 1.90 0.016% * 0.3032% (0.13 0.02 0.02) = 0.000% HA CYS 123 - HB3 PRO 31 25.88 +/- 2.26 0.003% * 0.3985% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3658 (3.53, 2.05, 35.94 ppm): 1 chemical-shift based assignment, quality = 0.207, support = 0.02, residual support = 0.02: HA ILE 48 - HB3 PRO 31 10.44 +/- 0.51 100.000% *100.0000% (0.21 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 4.94 A, eliminated. Peak unassigned. Peak 3659 (4.73, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3660 (3.49, 1.96, 35.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3661 (1.78, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3662 (1.78, 2.04, 35.72 ppm): 12 chemical-shift based assignments, quality = 0.506, support = 4.23, residual support = 24.6: O HG2 PRO 31 - HB3 PRO 31 2.78 +/- 0.11 99.456% * 96.4959% (0.51 4.23 24.61) = 99.999% kept HB3 LYS+ 44 - HB3 PRO 31 7.09 +/- 0.89 0.520% * 0.1909% (0.21 0.02 0.31) = 0.001% T HB3 GLU- 18 - HB3 PRO 31 12.98 +/- 0.51 0.010% * 0.4812% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 113 - HB3 PRO 31 15.22 +/- 1.50 0.005% * 0.2880% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 63 - HB3 PRO 31 16.09 +/- 0.90 0.003% * 0.3887% (0.43 0.02 0.02) = 0.000% HB3 ARG+ 53 - HB3 PRO 31 17.71 +/- 1.40 0.002% * 0.4812% (0.53 0.02 0.02) = 0.000% T HB2 ARG+ 84 - HB3 PRO 31 17.16 +/- 2.63 0.003% * 0.2280% (0.25 0.02 0.02) = 0.000% HB VAL 94 - HB3 PRO 31 18.21 +/- 1.61 0.002% * 0.1735% (0.19 0.02 0.02) = 0.000% HB3 PRO 116 - HB3 PRO 31 23.35 +/- 1.87 0.000% * 0.4695% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 108 - HB3 PRO 31 24.98 +/- 4.22 0.000% * 0.2676% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 117 - HB3 PRO 31 25.80 +/- 2.15 0.000% * 0.2880% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 117 - HB3 PRO 31 25.92 +/- 2.21 0.000% * 0.2476% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3663 (1.36, 2.04, 35.72 ppm): 8 chemical-shift based assignments, quality = 0.471, support = 0.0177, residual support = 1.05: HG13 ILE 19 - HB3 PRO 31 5.65 +/- 0.26 82.703% * 15.6355% (0.53 0.02 1.19) = 88.305% kept QG2 THR 39 - HB3 PRO 31 8.07 +/- 0.87 12.358% * 8.0454% (0.27 0.02 0.02) = 6.790% HB3 LYS+ 20 - HB3 PRO 31 9.95 +/- 0.78 3.423% * 16.2014% (0.55 0.02 0.02) = 3.787% HG3 ARG+ 22 - HB3 PRO 31 13.86 +/- 0.83 0.403% * 15.9513% (0.54 0.02 0.02) = 0.439% HG LEU 74 - HB3 PRO 31 13.14 +/- 0.80 0.591% * 8.9105% (0.30 0.02 0.02) = 0.359% HB2 LEU 17 - HB3 PRO 31 14.40 +/- 1.56 0.387% * 7.4103% (0.25 0.02 0.02) = 0.196% HG2 LYS+ 78 - HB3 PRO 31 20.15 +/- 2.95 0.082% * 11.3537% (0.39 0.02 0.02) = 0.063% QB ALA 91 - HB3 PRO 31 20.33 +/- 2.31 0.054% * 16.4920% (0.56 0.02 0.02) = 0.061% Distance limit 5.50 A violated in 14 structures by 0.20 A, eliminated. Peak unassigned. Peak 3664 (1.36, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3665 (0.69, 1.96, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3666 (0.70, 2.04, 35.72 ppm): 9 chemical-shift based assignments, quality = 0.449, support = 0.677, residual support = 1.18: QD1 ILE 19 - HB3 PRO 31 3.84 +/- 0.41 80.286% * 83.8725% (0.45 0.68 1.19) = 99.440% kept HG12 ILE 19 - HB3 PRO 31 5.20 +/- 0.52 14.973% * 2.1138% (0.39 0.02 1.19) = 0.467% QG2 ILE 48 - HB3 PRO 31 7.94 +/- 0.62 1.259% * 1.9907% (0.36 0.02 0.02) = 0.037% QG2 VAL 40 - HB3 PRO 31 7.33 +/- 0.70 2.282% * 0.6851% (0.13 0.02 0.02) = 0.023% HG LEU 67 - HB3 PRO 31 9.51 +/- 0.89 0.485% * 3.0501% (0.56 0.02 0.02) = 0.022% QG1 VAL 62 - HB3 PRO 31 9.15 +/- 0.88 0.577% * 0.6851% (0.13 0.02 0.02) = 0.006% QG2 ILE 101 - HB3 PRO 31 12.67 +/- 1.57 0.086% * 2.3517% (0.43 0.02 0.02) = 0.003% QG2 VAL 94 - HB3 PRO 31 14.12 +/- 1.07 0.039% * 2.2346% (0.41 0.02 0.02) = 0.001% HG2 PRO 59 - HB3 PRO 31 17.50 +/- 1.68 0.012% * 3.0163% (0.55 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3667 (4.25, 2.87, 38.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3668 (3.81, 2.87, 38.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3669 (4.75, 2.87, 38.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3670 (2.87, 2.87, 38.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3671 (4.65, 2.33, 39.07 ppm): 5 chemical-shift based assignments, quality = 0.179, support = 3.63, residual support = 71.3: O HA TYR 83 - HB2 TYR 83 2.95 +/- 0.17 99.961% * 96.4554% (0.18 3.63 71.29) = 100.000% kept HA LYS+ 20 - HB2 TYR 83 13.17 +/- 2.25 0.026% * 1.1447% (0.39 0.02 0.02) = 0.000% HA LYS+ 120 - HB2 TYR 83 16.70 +/- 2.43 0.006% * 1.1220% (0.38 0.02 0.02) = 0.000% HA ASP- 36 - HB2 TYR 83 21.71 +/- 4.73 0.004% * 1.0949% (0.37 0.02 0.02) = 0.000% HA ASN 89 - HB2 TYR 83 17.37 +/- 2.36 0.004% * 0.1830% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3672 (4.65, 3.35, 39.08 ppm): 5 chemical-shift based assignments, quality = 0.134, support = 3.63, residual support = 71.3: O HA TYR 83 - HB3 TYR 83 2.49 +/- 0.16 99.981% * 96.4554% (0.13 3.63 71.29) = 100.000% kept HA LYS+ 20 - HB3 TYR 83 12.10 +/- 2.07 0.015% * 1.1447% (0.29 0.02 0.02) = 0.000% HA LYS+ 120 - HB3 TYR 83 17.19 +/- 2.41 0.002% * 1.1220% (0.28 0.02 0.02) = 0.000% HA ASP- 36 - HB3 TYR 83 21.34 +/- 4.52 0.001% * 1.0949% (0.27 0.02 0.02) = 0.000% HA ASN 89 - HB3 TYR 83 18.03 +/- 2.10 0.001% * 0.1830% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3673 (3.87, 1.74, 38.63 ppm): 10 chemical-shift based assignments, quality = 0.211, support = 5.54, residual support = 135.8: O T HA ILE 48 - HB ILE 48 2.38 +/- 0.12 99.077% * 94.6590% (0.21 5.54 135.80) = 99.994% kept HA LYS+ 44 - HB ILE 48 6.27 +/- 1.04 0.923% * 0.5725% (0.35 0.02 0.46) = 0.006% HB2 SER 85 - HB ILE 48 24.84 +/- 1.84 0.000% * 0.8428% (0.52 0.02 0.02) = 0.000% HD2 PRO 86 - HB ILE 48 26.19 +/- 1.31 0.000% * 0.6441% (0.40 0.02 0.02) = 0.000% HD2 PRO 116 - HB ILE 48 28.38 +/- 1.64 0.000% * 0.7040% (0.43 0.02 0.02) = 0.000% HA VAL 87 - HB ILE 48 29.45 +/- 2.01 0.000% * 0.7311% (0.45 0.02 0.02) = 0.000% HD3 PRO 86 - HB ILE 48 25.41 +/- 1.33 0.000% * 0.2875% (0.18 0.02 0.02) = 0.000% HB3 SER 77 - HB ILE 48 24.67 +/- 2.32 0.000% * 0.1591% (0.10 0.02 0.02) = 0.000% HB3 SER 88 - HB ILE 48 32.25 +/- 2.66 0.000% * 0.6441% (0.40 0.02 0.02) = 0.000% HA VAL 125 - HB ILE 48 36.38 +/- 4.71 0.000% * 0.7559% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3674 (3.43, 1.74, 38.63 ppm): 7 chemical-shift based assignments, quality = 0.0859, support = 5.53, residual support = 135.8: O T HA ILE 48 - HB ILE 48 2.38 +/- 0.12 98.727% * 91.9884% (0.09 5.54 135.80) = 99.989% kept HA VAL 62 - HB ILE 48 6.63 +/- 1.07 0.560% * 1.3823% (0.36 0.02 19.83) = 0.009% HB3 TRP 51 - HB ILE 48 6.26 +/- 1.34 0.709% * 0.2723% (0.07 0.02 2.89) = 0.002% HA THR 39 - HB ILE 48 14.96 +/- 1.11 0.002% * 1.9945% (0.52 0.02 0.02) = 0.000% T HB2 SER 69 - HB ILE 48 17.50 +/- 1.15 0.001% * 1.9725% (0.51 0.02 0.02) = 0.000% HB THR 79 - HB ILE 48 24.48 +/- 5.24 0.000% * 1.9420% (0.50 0.02 0.02) = 0.000% HA VAL 80 - HB ILE 48 22.93 +/- 2.15 0.000% * 0.4480% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3675 (0.39, 1.74, 38.76 ppm): 3 chemical-shift based assignments, quality = 0.506, support = 3.98, residual support = 135.2: O T QD1 ILE 48 - HB ILE 48 2.38 +/- 0.17 47.208% * 99.1289% (0.51 4.00 135.80) = 99.528% kept O HG13 ILE 48 - HB ILE 48 2.61 +/- 0.29 32.855% * 0.3754% (0.38 0.02 135.80) = 0.262% O HG12 ILE 48 - HB ILE 48 2.84 +/- 0.26 19.937% * 0.4956% (0.51 0.02 135.80) = 0.210% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3676 (7.07, 3.35, 39.09 ppm): 2 chemical-shift based assignments, quality = 0.269, support = 3.74, residual support = 71.3: O T QD TYR 83 - HB3 TYR 83 2.39 +/- 0.13 99.946% * 99.8640% (0.27 3.74 71.29) = 100.000% kept QE PHE 21 - HB3 TYR 83 9.98 +/- 1.73 0.054% * 0.1360% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3677 (7.68, 3.35, 39.09 ppm): 1 chemical-shift based assignment, quality = 0.269, support = 4.82, residual support = 71.3: O HN TYR 83 - HB3 TYR 83 3.62 +/- 0.20 100.000% *100.0000% (0.27 4.82 71.29) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3678 (7.68, 2.33, 39.09 ppm): 1 chemical-shift based assignment, quality = 0.304, support = 4.82, residual support = 71.3: O HN TYR 83 - HB2 TYR 83 3.00 +/- 0.51 100.000% *100.0000% (0.30 4.82 71.29) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3679 (6.89, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3680 (8.97, 2.74, 39.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3681 (6.89, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3682 (8.98, 2.97, 39.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3683 (7.63, 2.62, 40.25 ppm): 3 chemical-shift based assignments, quality = 0.229, support = 3.28, residual support = 24.3: O HN ASP- 25 - HB2 ASP- 25 2.43 +/- 0.33 98.359% * 97.8307% (0.23 3.28 24.35) = 99.980% kept HD21 ASN 57 - HB2 ASP- 25 6.58 +/- 2.36 1.641% * 1.1533% (0.44 0.02 0.02) = 0.020% HD21 ASN 89 - HB2 ASP- 25 37.04 +/- 4.63 0.000% * 1.0161% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3684 (3.11, 2.62, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.114, support = 2.0, residual support = 24.3: O T HB3 ASP- 25 - HB2 ASP- 25 1.75 +/- 0.00 99.960% * 87.1990% (0.11 2.00 24.35) = 99.999% kept T HA1 GLY 58 - HB2 ASP- 25 7.02 +/- 0.96 0.038% * 1.1245% (0.15 0.02 0.02) = 0.000% HA VAL 47 - HB2 ASP- 25 11.97 +/- 1.00 0.001% * 1.3360% (0.17 0.02 0.02) = 0.000% HE3 LYS+ 81 - HB2 ASP- 25 27.39 +/- 8.14 0.000% * 2.8441% (0.37 0.02 0.02) = 0.000% HE3 LYS+ 72 - HB2 ASP- 25 19.97 +/- 2.42 0.000% * 2.3756% (0.31 0.02 0.02) = 0.000% HB3 HIS+ 98 - HB2 ASP- 25 19.79 +/- 2.06 0.000% * 0.6859% (0.09 0.02 0.02) = 0.000% HE3 LYS+ 108 - HB2 ASP- 25 35.91 +/- 7.42 0.000% * 2.2174% (0.29 0.02 0.02) = 0.000% HE3 LYS+ 117 - HB2 ASP- 25 37.94 +/- 3.27 0.000% * 2.2174% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3685 (2.63, 2.62, 40.25 ppm): 1 diagonal assignment: HB2 ASP- 25 - HB2 ASP- 25 (0.41) kept Peak 3686 (3.11, 3.10, 40.14 ppm): 1 diagonal assignment: HB3 ASP- 25 - HB3 ASP- 25 (0.14) kept Peak 3687 (7.64, 3.10, 40.11 ppm): 3 chemical-shift based assignments, quality = 0.276, support = 0.02, residual support = 0.02: HD21 ASN 57 - HB3 ASP- 25 6.66 +/- 2.15 99.830% * 24.7920% (0.28 0.02 0.02) = 99.879% kept HN TYR 83 - HB3 ASP- 25 24.54 +/- 3.85 0.160% * 15.0371% (0.17 0.02 0.02) = 0.097% HD21 ASN 89 - HB3 ASP- 25 37.79 +/- 4.59 0.010% * 60.1709% (0.67 0.02 0.02) = 0.024% Distance limit 5.50 A violated in 11 structures by 1.52 A, eliminated. Peak unassigned. Peak 3688 (8.89, 2.64, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.0716, support = 3.08, residual support = 15.1: O HN ASP- 36 - HB3 ASP- 36 3.78 +/- 0.30 99.964% * 99.2535% (0.07 3.08 15.07) = 100.000% kept HN ILE 68 - HB3 ASP- 36 14.85 +/- 1.65 0.035% * 0.1369% (0.02 0.02 0.02) = 0.000% HN GLN 102 - HB3 ASP- 36 25.06 +/- 2.44 0.001% * 0.6096% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3689 (8.89, 2.53, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.303, support = 2.61, residual support = 12.8: O HN ASP- 36 - HB2 ASP- 36 3.44 +/- 0.29 62.773% * 76.0719% (0.36 3.08 15.07) = 84.702% kept O HN ASP- 36 - HB3 ASP- 36 3.78 +/- 0.30 37.204% * 23.1816% (0.11 3.08 15.07) = 15.298% HN ILE 68 - HB2 ASP- 36 14.91 +/- 1.53 0.011% * 0.1049% (0.08 0.02 0.02) = 0.000% HN ILE 68 - HB3 ASP- 36 14.85 +/- 1.65 0.011% * 0.0320% (0.02 0.02 0.02) = 0.000% HN GLN 102 - HB2 ASP- 36 24.66 +/- 2.38 0.001% * 0.4672% (0.34 0.02 0.02) = 0.000% HN GLN 102 - HB3 ASP- 36 25.06 +/- 2.44 0.001% * 0.1424% (0.10 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3690 (7.75, 2.53, 40.90 ppm): 8 chemical-shift based assignments, quality = 0.261, support = 1.72, residual support = 11.9: HN ALA 37 - HB2 ASP- 36 4.15 +/- 0.75 37.317% * 75.0840% (0.39 2.60 17.93) = 66.208% kept HN ALA 37 - HB3 ASP- 36 3.74 +/- 1.01 62.500% * 22.8806% (0.12 2.60 17.93) = 33.791% HN ALA 42 - HB2 ASP- 36 12.39 +/- 1.00 0.070% * 0.4078% (0.28 0.02 0.02) = 0.001% HN ALA 42 - HB3 ASP- 36 11.85 +/- 1.10 0.098% * 0.1243% (0.08 0.02 0.02) = 0.000% HN VAL 125 - HB2 ASP- 36 29.06 +/- 6.21 0.008% * 0.6017% (0.41 0.02 0.02) = 0.000% HN SER 124 - HB2 ASP- 36 29.38 +/- 4.69 0.002% * 0.5505% (0.38 0.02 0.02) = 0.000% HN VAL 125 - HB3 ASP- 36 29.86 +/- 6.12 0.005% * 0.1833% (0.13 0.02 0.02) = 0.000% HN SER 124 - HB3 ASP- 36 30.21 +/- 4.62 0.001% * 0.1678% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3691 (7.75, 2.64, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.0789, support = 2.6, residual support = 17.9: HN ALA 37 - HB3 ASP- 36 3.74 +/- 1.01 99.818% * 97.9646% (0.08 2.60 17.93) = 99.999% kept HN ALA 42 - HB3 ASP- 36 11.85 +/- 1.10 0.172% * 0.5321% (0.06 0.02 0.02) = 0.001% HN VAL 125 - HB3 ASP- 36 29.86 +/- 6.12 0.008% * 0.7850% (0.08 0.02 0.02) = 0.000% HN SER 124 - HB3 ASP- 36 30.21 +/- 4.62 0.002% * 0.7183% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3692 (8.96, 1.92, 41.19 ppm): 4 chemical-shift based assignments, quality = 0.499, support = 4.22, residual support = 40.9: HN PHE 21 - HB ILE 29 3.51 +/- 0.71 88.081% * 98.0342% (0.50 4.22 40.90) = 99.913% kept HN ARG+ 22 - HB ILE 29 5.15 +/- 0.77 11.826% * 0.6267% (0.67 0.02 2.45) = 0.086% HN MET 97 - HB ILE 29 11.99 +/- 0.65 0.075% * 0.7757% (0.83 0.02 0.02) = 0.001% HN THR 96 - HB ILE 29 15.57 +/- 1.04 0.017% * 0.5633% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3695 (7.97, 1.17, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.441, support = 3.87, residual support = 34.8: HN LEU 43 - HB ILE 68 4.71 +/- 0.20 92.060% * 99.5181% (0.44 3.87 34.85) = 99.958% kept HN LYS+ 72 - HB ILE 68 7.67 +/- 1.00 7.940% * 0.4819% (0.41 0.02 0.02) = 0.042% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3696 (7.01, 1.17, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.105, support = 2.8, residual support = 4.31: QE PHE 21 - HB ILE 68 3.92 +/- 0.45 100.000% *100.0000% (0.11 2.80 4.31) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3697 (6.88, 1.17, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.642, support = 0.747, residual support = 4.29: QD PHE 21 - HB ILE 68 5.05 +/- 0.53 63.735% * 96.5225% (0.64 0.75 4.31) = 99.556% kept HZ PHE 21 - HB ILE 68 5.66 +/- 0.79 36.260% * 0.7565% (0.19 0.02 4.31) = 0.444% HD21 ASN 119 - HB ILE 68 25.82 +/- 3.66 0.005% * 2.7210% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.07 A, kept. Peak 3698 (7.97, 2.11, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.304, support = 4.68, residual support = 42.3: O HN LEU 43 - HB2 LEU 43 2.38 +/- 0.14 90.906% * 98.3309% (0.30 4.69 42.33) = 99.933% kept O HN LEU 43 - HB3 LEU 43 3.51 +/- 0.02 9.024% * 0.6583% (0.48 0.02 42.33) = 0.066% HN LYS+ 72 - HB2 LEU 43 8.88 +/- 1.12 0.045% * 0.3935% (0.28 0.02 0.02) = 0.000% HN LYS+ 72 - HB3 LEU 43 9.84 +/- 1.11 0.025% * 0.6172% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3699 (7.02, 2.11, 41.87 ppm): 2 chemical-shift based assignments, quality = 0.137, support = 1.5, residual support = 2.62: QE PHE 21 - HB3 LEU 43 4.39 +/- 0.66 56.037% * 69.9819% (0.18 2.00 3.50) = 74.821% kept QE PHE 21 - HB2 LEU 43 4.57 +/- 0.63 43.963% * 30.0181% (0.12 1.35 3.50) = 25.179% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 3700 (6.88, 2.11, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.729, support = 0.744, residual support = 3.47: QD PHE 21 - HB3 LEU 43 4.85 +/- 0.62 55.448% * 93.7289% (0.74 0.75 3.50) = 99.187% kept QD PHE 21 - HB2 LEU 43 5.67 +/- 0.55 21.519% * 1.5937% (0.47 0.02 3.50) = 0.655% HZ PHE 21 - HB3 LEU 43 6.49 +/- 0.99 11.691% * 0.4387% (0.13 0.02 3.50) = 0.098% HZ PHE 21 - HB2 LEU 43 6.37 +/- 0.91 11.338% * 0.2797% (0.08 0.02 3.50) = 0.061% HD21 ASN 119 - HB3 LEU 43 27.44 +/- 3.73 0.002% * 2.4175% (0.71 0.02 0.02) = 0.000% HD21 ASN 119 - HB2 LEU 43 28.04 +/- 3.68 0.002% * 1.5415% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.05 A, kept. Peak 3701 (9.46, 1.62, 41.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3702 (9.34, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3703 (9.05, 2.64, 41.23 ppm): 4 chemical-shift based assignments, quality = 0.109, support = 2.88, residual support = 8.64: HN THR 79 - HB3 ASP- 82 3.42 +/- 0.68 99.523% * 97.8802% (0.11 2.88 8.64) = 99.997% kept HN LYS+ 66 - HB3 ASP- 82 14.66 +/- 4.57 0.447% * 0.6796% (0.11 0.02 0.02) = 0.003% HN GLY 30 - HB3 ASP- 82 18.07 +/- 3.87 0.029% * 0.5589% (0.09 0.02 0.02) = 0.000% HN GLU- 54 - HB3 ASP- 82 28.16 +/- 4.80 0.001% * 0.8814% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3704 (9.05, 2.17, 41.26 ppm): 4 chemical-shift based assignments, quality = 0.123, support = 2.76, residual support = 8.64: HN THR 79 - HB2 ASP- 82 3.99 +/- 0.87 99.065% * 97.7931% (0.12 2.76 8.64) = 99.993% kept HN LYS+ 66 - HB2 ASP- 82 14.67 +/- 4.60 0.815% * 0.7075% (0.12 0.02 0.02) = 0.006% HN GLY 30 - HB2 ASP- 82 17.88 +/- 3.93 0.117% * 0.5818% (0.10 0.02 0.02) = 0.001% HN GLU- 54 - HB2 ASP- 82 28.16 +/- 4.55 0.003% * 0.9176% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3705 (8.26, 2.72, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.187, support = 2.21, residual support = 15.0: O HN ASP- 115 - HB3 ASP- 115 3.50 +/- 0.38 98.077% * 97.3106% (0.19 2.21 15.01) = 99.991% kept HN ASN 89 - HB3 ASP- 115 10.22 +/- 2.19 1.614% * 0.3982% (0.08 0.02 0.02) = 0.007% HN THR 106 - HB3 ASP- 115 14.35 +/- 3.33 0.287% * 0.8571% (0.18 0.02 0.02) = 0.003% HN LYS+ 81 - HB3 ASP- 115 16.85 +/- 2.71 0.019% * 0.3982% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASP- 115 23.54 +/- 2.30 0.002% * 0.3982% (0.08 0.02 0.02) = 0.000% HN ASP- 28 - HB3 ASP- 115 25.10 +/- 2.29 0.001% * 0.1370% (0.03 0.02 0.02) = 0.000% HN SER 49 - HB3 ASP- 115 29.20 +/- 2.01 0.000% * 0.1977% (0.04 0.02 0.02) = 0.000% HN GLY 58 - HB3 ASP- 115 32.64 +/- 2.31 0.000% * 0.3030% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3706 (8.26, 2.53, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.206, support = 2.21, residual support = 15.0: O HN ASP- 115 - HB2 ASP- 115 3.09 +/- 0.51 99.743% * 97.3106% (0.21 2.21 15.01) = 99.998% kept HN THR 106 - HB2 ASP- 115 13.66 +/- 3.02 0.111% * 0.8571% (0.20 0.02 0.02) = 0.001% HN ASN 89 - HB2 ASP- 115 10.74 +/- 1.80 0.137% * 0.3982% (0.09 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 ASP- 115 16.77 +/- 2.54 0.008% * 0.3982% (0.09 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASP- 115 22.78 +/- 2.10 0.001% * 0.3982% (0.09 0.02 0.02) = 0.000% HN ASP- 28 - HB2 ASP- 115 24.34 +/- 1.96 0.001% * 0.1370% (0.03 0.02 0.02) = 0.000% HN SER 49 - HB2 ASP- 115 28.38 +/- 1.58 0.000% * 0.1977% (0.05 0.02 0.02) = 0.000% HN GLY 58 - HB2 ASP- 115 31.85 +/- 1.90 0.000% * 0.3030% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3707 (4.86, 2.53, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.19, support = 0.0185, residual support = 0.0185: HA THR 96 - HB2 ASP- 115 9.92 +/- 1.66 84.955% * 56.4456% (0.21 0.02 0.02) = 92.325% kept HA ILE 19 - HB2 ASP- 115 13.60 +/- 1.24 13.497% * 27.7203% (0.10 0.02 0.02) = 7.203% HA SER 69 - HB2 ASP- 115 20.17 +/- 2.27 1.548% * 15.8341% (0.06 0.02 0.02) = 0.472% Distance limit 5.50 A violated in 20 structures by 4.42 A, eliminated. Peak unassigned. Peak 3708 (4.86, 2.72, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.171, support = 0.0183, residual support = 0.0183: HA THR 96 - HB3 ASP- 115 10.80 +/- 1.78 83.279% * 56.4456% (0.19 0.02 0.02) = 91.446% kept HA ILE 19 - HB3 ASP- 115 14.48 +/- 1.48 14.720% * 27.7203% (0.09 0.02 0.02) = 7.938% HA SER 69 - HB3 ASP- 115 20.96 +/- 2.47 2.000% * 15.8341% (0.05 0.02 0.02) = 0.616% Distance limit 5.50 A violated in 20 structures by 5.30 A, eliminated. Peak unassigned. Peak 3709 (5.08, 2.60, 42.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3710 (7.33, 3.17, 42.79 ppm): 30 chemical-shift based assignments, quality = 0.579, support = 3.95, residual support = 50.5: O QD PHE 34 - HB3 PHE 34 2.45 +/- 0.14 95.326% * 95.9421% (0.58 3.95 50.48) = 99.976% kept QE PHE 34 - HB3 PHE 34 4.47 +/- 0.04 2.646% * 0.6690% (0.80 0.02 50.48) = 0.019% HZ PHE 34 - HB3 PHE 34 5.84 +/- 0.00 0.537% * 0.6690% (0.80 0.02 50.48) = 0.004% HZ2 TRP 51 - HA1 GLY 58 5.38 +/- 0.74 1.315% * 0.0570% (0.07 0.02 0.96) = 0.001% HN ARG+ 84 - HE3 LYS+ 81 8.24 +/- 0.78 0.089% * 0.0316% (0.04 0.02 6.17) = 0.000% HN VAL 47 - HA1 GLY 58 8.55 +/- 0.72 0.065% * 0.0369% (0.04 0.02 0.02) = 0.000% HN VAL 47 - HB3 PHE 34 13.10 +/- 0.94 0.005% * 0.4327% (0.52 0.02 0.02) = 0.000% HN ARG+ 84 - HB3 PHE 34 19.26 +/- 4.03 0.001% * 0.4057% (0.48 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 72 15.82 +/- 1.54 0.002% * 0.0966% (0.12 0.02 0.02) = 0.000% HZ2 TRP 51 - HB3 PHE 34 21.79 +/- 1.39 0.000% * 0.6690% (0.80 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 72 15.60 +/- 1.72 0.002% * 0.0702% (0.08 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 72 15.32 +/- 1.58 0.002% * 0.0625% (0.07 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 72 16.48 +/- 2.56 0.002% * 0.0586% (0.07 0.02 0.02) = 0.000% QE PHE 34 - HA1 GLY 58 15.80 +/- 1.38 0.002% * 0.0570% (0.07 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 72 18.29 +/- 1.74 0.001% * 0.0966% (0.12 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 72 19.04 +/- 2.14 0.001% * 0.0966% (0.12 0.02 0.02) = 0.000% HZ PHE 34 - HA1 GLY 58 17.68 +/- 1.84 0.001% * 0.0570% (0.07 0.02 0.02) = 0.000% QD PHE 34 - HA1 GLY 58 16.97 +/- 1.08 0.001% * 0.0414% (0.05 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 81 27.27 +/- 7.56 0.001% * 0.0521% (0.06 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 81 20.73 +/- 2.72 0.000% * 0.0521% (0.06 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 81 21.19 +/- 3.11 0.000% * 0.0378% (0.05 0.02 0.02) = 0.000% QD PHE 34 - HE3 LYS+ 108 24.44 +/- 4.97 0.000% * 0.0275% (0.03 0.02 0.02) = 0.000% QE PHE 34 - HE3 LYS+ 108 24.58 +/- 4.39 0.000% * 0.0379% (0.05 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 81 23.12 +/- 3.05 0.000% * 0.0521% (0.06 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 81 25.01 +/- 4.36 0.000% * 0.0337% (0.04 0.02 0.02) = 0.000% HN ARG+ 84 - HA1 GLY 58 23.41 +/- 2.48 0.000% * 0.0346% (0.04 0.02 0.02) = 0.000% HN ARG+ 84 - HE3 LYS+ 108 23.55 +/- 3.04 0.000% * 0.0230% (0.03 0.02 0.02) = 0.000% HZ PHE 34 - HE3 LYS+ 108 27.80 +/- 4.71 0.000% * 0.0379% (0.05 0.02 0.02) = 0.000% HZ2 TRP 51 - HE3 LYS+ 108 35.40 +/- 6.20 0.000% * 0.0379% (0.05 0.02 0.02) = 0.000% HN VAL 47 - HE3 LYS+ 108 31.86 +/- 4.28 0.000% * 0.0245% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3711 (8.77, 3.17, 42.79 ppm): 20 chemical-shift based assignments, quality = 0.639, support = 4.14, residual support = 50.5: O HN PHE 34 - HB3 PHE 34 3.43 +/- 0.42 86.628% * 98.1403% (0.64 4.14 50.48) = 99.995% kept HN VAL 62 - HA1 GLY 58 5.08 +/- 0.72 11.865% * 0.0306% (0.04 0.02 4.33) = 0.004% HN VAL 62 - HE3 LYS+ 72 12.18 +/- 3.13 0.853% * 0.0519% (0.07 0.02 0.02) = 0.001% HN SER 69 - HE3 LYS+ 72 9.12 +/- 1.30 0.433% * 0.0553% (0.07 0.02 0.02) = 0.000% HN SER 69 - HB3 PHE 34 12.39 +/- 0.95 0.048% * 0.3831% (0.52 0.02 0.02) = 0.000% HN THR 95 - HE3 LYS+ 81 13.76 +/- 3.00 0.107% * 0.0385% (0.05 0.02 0.02) = 0.000% HN THR 95 - HB3 PHE 34 17.92 +/- 2.58 0.008% * 0.4946% (0.67 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 72 15.43 +/- 1.97 0.017% * 0.0685% (0.09 0.02 0.02) = 0.000% HN VAL 62 - HB3 PHE 34 19.99 +/- 1.35 0.003% * 0.3592% (0.48 0.02 0.02) = 0.000% HN SER 69 - HA1 GLY 58 16.01 +/- 1.01 0.010% * 0.0326% (0.04 0.02 0.02) = 0.000% HN THR 95 - HE3 LYS+ 72 20.08 +/- 2.37 0.003% * 0.0714% (0.10 0.02 0.02) = 0.000% HN THR 95 - HE3 LYS+ 108 18.21 +/- 2.07 0.007% * 0.0280% (0.04 0.02 0.02) = 0.000% HN SER 69 - HE3 LYS+ 81 18.32 +/- 1.59 0.005% * 0.0298% (0.04 0.02 0.02) = 0.000% HN PHE 34 - HA1 GLY 58 19.10 +/- 0.88 0.004% * 0.0404% (0.05 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 81 22.71 +/- 3.75 0.002% * 0.0369% (0.05 0.02 0.02) = 0.000% HN PHE 34 - HE3 LYS+ 108 26.36 +/- 5.72 0.002% * 0.0268% (0.04 0.02 0.02) = 0.000% HN SER 69 - HE3 LYS+ 108 23.29 +/- 3.67 0.002% * 0.0217% (0.03 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 81 25.82 +/- 5.03 0.001% * 0.0280% (0.04 0.02 0.02) = 0.000% HN THR 95 - HA1 GLY 58 26.01 +/- 1.59 0.001% * 0.0421% (0.06 0.02 0.02) = 0.000% HN VAL 62 - HE3 LYS+ 108 32.52 +/- 4.90 0.000% * 0.0203% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3712 (8.78, 2.60, 42.79 ppm): 8 chemical-shift based assignments, quality = 0.363, support = 4.14, residual support = 50.5: O HN PHE 34 - HB2 PHE 34 2.96 +/- 0.47 93.234% * 96.7673% (0.36 4.14 50.48) = 99.990% kept HN VAL 62 - HA1 GLY 58 5.08 +/- 0.72 6.713% * 0.1242% (0.10 0.02 4.33) = 0.009% HN SER 69 - HB2 PHE 34 11.80 +/- 1.16 0.030% * 0.8861% (0.69 0.02 0.02) = 0.000% HN THR 95 - HB2 PHE 34 17.82 +/- 2.78 0.014% * 0.9577% (0.74 0.02 0.02) = 0.000% HN SER 69 - HA1 GLY 58 16.01 +/- 1.01 0.006% * 0.3713% (0.29 0.02 0.02) = 0.000% HN VAL 62 - HB2 PHE 34 19.32 +/- 1.60 0.002% * 0.2963% (0.23 0.02 0.02) = 0.000% HN PHE 34 - HA1 GLY 58 19.10 +/- 0.88 0.002% * 0.1958% (0.15 0.02 0.02) = 0.000% HN THR 95 - HA1 GLY 58 26.01 +/- 1.59 0.000% * 0.4014% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3713 (5.08, 3.17, 42.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3714 (4.79, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3715 (4.79, 1.93, 41.57 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 113 - HB ILE 29 16.93 +/- 1.35 12.228% * 12.9258% (0.31 0.02 0.02) = 31.970% HA MET 97 - HB ILE 29 12.47 +/- 1.18 62.286% * 2.1605% (0.05 0.02 0.02) = 27.219% HA LYS+ 113 - HB2 LEU 23 20.65 +/- 1.70 3.588% * 19.8315% (0.47 0.02 0.02) = 14.391% HA MET 97 - HB2 LEU 23 16.59 +/- 2.03 12.338% * 3.3148% (0.08 0.02 0.02) = 8.273% HA ASP- 115 - HB ILE 29 21.36 +/- 2.03 3.431% * 7.9275% (0.19 0.02 0.02) = 5.501% HA PRO 116 - HB ILE 29 23.92 +/- 2.01 1.612% * 10.1678% (0.24 0.02 0.02) = 3.316% HA ASP- 115 - HB2 LEU 23 25.00 +/- 2.06 1.207% * 12.1628% (0.29 0.02 0.02) = 2.970% HA GLU- 107 - HB2 LEU 23 28.21 +/- 5.11 1.416% * 9.6316% (0.23 0.02 0.02) = 2.759% HA PRO 116 - HB2 LEU 23 27.54 +/- 1.83 0.634% * 15.6000% (0.37 0.02 0.02) = 2.000% HA GLU- 107 - HB ILE 29 25.60 +/- 3.81 1.260% * 6.2777% (0.15 0.02 0.02) = 1.600% Peak unassigned. Peak 3717 (2.72, 1.93, 41.57 ppm): 10 chemical-shift based assignments, quality = 0.162, support = 3.85, residual support = 40.9: HB3 PHE 21 - HB ILE 29 2.44 +/- 0.86 97.165% * 93.1660% (0.16 3.86 40.90) = 99.972% kept HA1 GLY 58 - HB2 LEU 23 7.58 +/- 0.99 0.899% * 1.4770% (0.50 0.02 0.02) = 0.015% HB3 PHE 21 - HB2 LEU 23 5.87 +/- 1.03 1.256% * 0.7415% (0.25 0.02 0.02) = 0.010% HE3 LYS+ 20 - HB ILE 29 7.64 +/- 1.00 0.546% * 0.2761% (0.09 0.02 0.02) = 0.002% HA1 GLY 58 - HB ILE 29 10.15 +/- 0.84 0.093% * 0.9627% (0.32 0.02 0.02) = 0.001% HE3 LYS+ 20 - HB2 LEU 23 11.34 +/- 1.24 0.040% * 0.4236% (0.14 0.02 0.02) = 0.000% HB3 ASP- 115 - HB ILE 29 22.15 +/- 2.08 0.001% * 0.6820% (0.23 0.02 0.02) = 0.000% HB3 ASP- 115 - HB2 LEU 23 25.81 +/- 2.12 0.000% * 1.0464% (0.35 0.02 0.02) = 0.000% HE3 LYS+ 120 - HB ILE 29 28.46 +/- 3.24 0.000% * 0.4833% (0.16 0.02 0.02) = 0.000% HE3 LYS+ 120 - HB2 LEU 23 31.69 +/- 2.89 0.000% * 0.7415% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3718 (0.28, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3719 (0.28, 1.93, 41.56 ppm): 2 chemical-shift based assignments, quality = 0.465, support = 4.23, residual support = 50.9: O T QD2 LEU 23 - HB2 LEU 23 2.56 +/- 0.42 82.342% * 99.6669% (0.47 4.23 50.94) = 99.928% kept T QD2 LEU 23 - HB ILE 29 3.51 +/- 0.44 17.658% * 0.3331% (0.33 0.02 6.46) = 0.072% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3720 (0.61, 1.93, 41.56 ppm): 2 chemical-shift based assignments, quality = 0.233, support = 3.26, residual support = 50.9: O T QD1 LEU 23 - HB2 LEU 23 2.55 +/- 0.44 97.887% * 99.5679% (0.23 3.26 50.94) = 99.991% kept T QD1 LEU 23 - HB ILE 29 5.51 +/- 0.67 2.113% * 0.4321% (0.16 0.02 6.46) = 0.009% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3721 (0.62, 1.73, 41.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3722 (4.58, 2.66, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.062, support = 0.0163, residual support = 0.0163: HA LYS+ 72 - HB3 ASP- 82 13.08 +/- 2.59 87.718% * 38.2252% (0.08 0.02 0.02) = 81.548% kept HA ASP- 25 - HB3 ASP- 82 23.76 +/- 5.39 12.282% * 61.7748% (0.12 0.02 0.02) = 18.452% Distance limit 5.50 A violated in 20 structures by 7.58 A, eliminated. Peak unassigned. Peak 3723 (-0.07, 2.10, 41.75 ppm): 4 chemical-shift based assignments, quality = 0.128, support = 2.95, residual support = 42.2: O T QD1 LEU 43 - HB3 LEU 43 2.32 +/- 0.15 67.526% * 94.0934% (0.13 2.96 42.33) = 99.745% kept O T QD1 LEU 43 - HB2 LEU 43 2.74 +/- 0.42 32.411% * 0.4956% (0.10 0.02 42.33) = 0.252% QD1 LEU 74 - HB3 LEU 43 9.22 +/- 1.14 0.029% * 3.0419% (0.61 0.02 0.02) = 0.001% QD1 LEU 74 - HB2 LEU 43 8.80 +/- 1.08 0.034% * 2.3691% (0.48 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3724 (2.12, 2.10, 41.75 ppm): 2 diagonal assignments: HB3 LEU 43 - HB3 LEU 43 (0.79) kept HB2 LEU 43 - HB2 LEU 43 (0.11) Peak 3725 (3.75, 2.10, 41.75 ppm): 10 chemical-shift based assignments, quality = 0.38, support = 0.685, residual support = 22.2: O HA LEU 43 - HB3 LEU 43 2.53 +/- 0.08 70.496% * 27.3872% (0.73 1.31 42.33) = 52.449% kept O HA LEU 43 - HB2 LEU 43 3.01 +/- 0.01 25.054% * 69.8463% (0.56 4.28 42.33) = 47.540% HA LYS+ 44 - HB3 LEU 43 4.47 +/- 0.16 2.429% * 0.1016% (0.18 0.02 5.74) = 0.007% HA LYS+ 44 - HB2 LEU 43 4.60 +/- 0.21 1.988% * 0.0791% (0.14 0.02 5.74) = 0.004% HA ILE 48 - HB3 LEU 43 10.25 +/- 0.51 0.017% * 0.4968% (0.86 0.02 0.02) = 0.000% HA ILE 48 - HB2 LEU 43 10.74 +/- 0.48 0.012% * 0.3869% (0.67 0.02 0.02) = 0.000% HB3 SER 27 - HB3 LEU 43 15.10 +/- 0.89 0.002% * 0.4192% (0.73 0.02 0.02) = 0.000% HB3 SER 27 - HB2 LEU 43 16.17 +/- 0.87 0.001% * 0.3265% (0.56 0.02 0.02) = 0.000% HD3 PRO 104 - HB3 LEU 43 18.19 +/- 1.23 0.001% * 0.5377% (0.93 0.02 0.02) = 0.000% HD3 PRO 104 - HB2 LEU 43 18.28 +/- 1.25 0.001% * 0.4188% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3726 (3.48, 2.10, 41.75 ppm): 12 chemical-shift based assignments, quality = 0.551, support = 0.986, residual support = 3.79: HD3 PRO 31 - HB3 LEU 43 4.93 +/- 0.53 64.132% * 33.4313% (0.82 1.47 5.66) = 66.962% kept HD3 PRO 31 - HB2 LEU 43 6.25 +/- 0.65 16.351% * 64.4422% (0.64 3.65 5.66) = 32.910% HA1 GLY 30 - HB3 LEU 43 7.11 +/- 0.51 7.082% * 0.2753% (0.50 0.02 0.02) = 0.061% HA1 GLY 30 - HB2 LEU 43 8.54 +/- 0.64 2.461% * 0.2144% (0.39 0.02 0.02) = 0.016% HB3 SER 69 - HB2 LEU 43 8.27 +/- 1.19 4.008% * 0.1016% (0.18 0.02 0.02) = 0.013% HA1 GLY 71 - HB2 LEU 43 10.77 +/- 1.38 1.091% * 0.3404% (0.62 0.02 0.02) = 0.012% HB3 SER 69 - HB3 LEU 43 8.74 +/- 0.93 2.660% * 0.1305% (0.24 0.02 0.02) = 0.011% HA1 GLY 71 - HB3 LEU 43 11.75 +/- 1.31 0.635% * 0.4371% (0.79 0.02 0.02) = 0.009% HA ILE 48 - HB3 LEU 43 10.25 +/- 0.51 0.833% * 0.1562% (0.28 0.02 0.02) = 0.004% HA ILE 48 - HB2 LEU 43 10.74 +/- 0.48 0.637% * 0.1217% (0.22 0.02 0.02) = 0.002% HA VAL 80 - HB3 LEU 43 17.10 +/- 1.93 0.053% * 0.1964% (0.36 0.02 0.02) = 0.000% HA VAL 80 - HB2 LEU 43 17.13 +/- 2.13 0.056% * 0.1529% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.05 A, kept. Peak 3727 (3.49, 1.16, 41.79 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HD3 PRO 31 - HB ILE 68 5.36 +/- 0.58 65.679% * 13.6369% (0.12 0.02 0.02) = 49.329% HB3 SER 69 - HB ILE 68 6.47 +/- 0.56 23.020% * 26.3847% (0.23 0.02 5.04) = 33.452% HA1 GLY 30 - HB ILE 68 7.64 +/- 0.56 7.609% * 35.0658% (0.31 0.02 0.02) = 14.695% HA1 GLY 71 - HB ILE 68 9.85 +/- 1.12 3.157% * 12.3942% (0.11 0.02 0.02) = 2.155% HA ILE 48 - HB ILE 68 11.97 +/- 0.58 0.535% * 12.5184% (0.11 0.02 0.02) = 0.369% Peak unassigned. Peak 3728 (3.49, 3.48, 42.75 ppm): 1 diagonal assignment: HA1 GLY 30 - HA1 GLY 30 (0.56) kept Peak 3729 (3.16, 3.16, 43.82 ppm): 2 diagonal assignments: HD3 ARG+ 84 - HD3 ARG+ 84 (0.32) kept HD2 ARG+ 53 - HD2 ARG+ 53 (0.20) Peak 3730 (3.71, 3.16, 43.82 ppm): 6 chemical-shift based assignments, quality = 0.0284, support = 0.01, residual support = 2.25: HD2 PRO 52 - HD2 ARG+ 53 6.81 +/- 1.28 84.657% * 5.1256% (0.06 0.02 4.47) = 50.223% kept HA ILE 48 - HD2 ARG+ 53 10.33 +/- 1.66 14.679% * 28.7447% (0.32 0.02 0.02) = 48.836% HA LEU 43 - HD2 ARG+ 53 18.66 +/- 2.22 0.383% * 8.1373% (0.09 0.02 0.02) = 0.360% HA ILE 48 - HD3 ARG+ 84 23.68 +/- 3.52 0.068% * 39.6827% (0.44 0.02 0.02) = 0.310% HA LEU 43 - HD3 ARG+ 84 19.61 +/- 2.68 0.196% * 11.2338% (0.12 0.02 0.02) = 0.255% HD2 PRO 52 - HD3 ARG+ 84 29.95 +/- 4.34 0.018% * 7.0760% (0.08 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 16 structures by 1.37 A, eliminated. Peak unassigned. Peak 3731 (2.63, 2.64, 43.40 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.32) kept Peak 3732 (2.63, 2.46, 43.39 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.27) kept Peak 3733 (2.46, 2.46, 43.39 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.23) kept Peak 3734 (2.47, 2.64, 43.40 ppm): 1 diagonal assignment: HA1 GLY 58 - HA1 GLY 58 (0.27) kept Peak 3735 (1.63, 2.65, 41.23 ppm): 11 chemical-shift based assignments, quality = 0.17, support = 1.99, residual support = 3.1: HG3 LYS+ 78 - HB3 ASP- 82 4.69 +/- 1.17 69.249% * 91.8761% (0.17 2.00 3.11) = 99.699% kept HG12 ILE 101 - HB3 ASP- 82 10.45 +/- 2.78 5.121% * 1.3111% (0.24 0.02 0.02) = 0.105% HG3 ARG+ 84 - HB3 ASP- 82 6.30 +/- 0.51 17.755% * 0.3541% (0.07 0.02 2.30) = 0.099% HB3 ARG+ 22 - HB3 ASP- 82 14.19 +/- 5.96 5.714% * 0.7472% (0.14 0.02 0.02) = 0.067% HB ILE 100 - HB3 ASP- 82 11.46 +/- 2.70 0.907% * 1.3111% (0.24 0.02 0.02) = 0.019% HB3 MET 97 - HB3 ASP- 82 12.80 +/- 2.14 0.355% * 0.6367% (0.12 0.02 0.02) = 0.004% HB2 LEU 67 - HB3 ASP- 82 14.83 +/- 2.25 0.136% * 1.3111% (0.24 0.02 0.02) = 0.003% HB3 LEU 17 - HB3 ASP- 82 11.51 +/- 1.39 0.530% * 0.2487% (0.05 0.02 0.02) = 0.002% HG LEU 23 - HB3 ASP- 82 18.42 +/- 5.03 0.095% * 1.3706% (0.25 0.02 0.02) = 0.002% HG2 LYS+ 110 - HB3 ASP- 82 17.62 +/- 3.25 0.070% * 0.4384% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 110 - HB3 ASP- 82 17.49 +/- 2.93 0.066% * 0.3949% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.19 A, kept. Not enough quality. Peak unassigned. Peak 3736 (1.64, 2.17, 41.26 ppm): 9 chemical-shift based assignments, quality = 0.111, support = 1.98, residual support = 3.08: HG3 LYS+ 78 - HB2 ASP- 82 5.00 +/- 1.35 64.902% * 87.3344% (0.11 2.00 3.11) = 99.039% kept HG3 ARG+ 84 - HB2 ASP- 82 6.53 +/- 0.79 18.128% * 1.3471% (0.17 0.02 2.30) = 0.427% HG12 ILE 101 - HB2 ASP- 82 10.08 +/- 2.83 8.073% * 1.6563% (0.21 0.02 0.02) = 0.234% HB3 ARG+ 22 - HB2 ASP- 82 14.14 +/- 5.50 4.612% * 2.1386% (0.27 0.02 0.02) = 0.172% HB ILE 100 - HB2 ASP- 82 11.19 +/- 2.67 3.043% * 1.6563% (0.21 0.02 0.02) = 0.088% HB3 MET 97 - HB2 ASP- 82 12.41 +/- 2.61 0.852% * 1.9567% (0.25 0.02 0.02) = 0.029% HB2 LEU 67 - HB2 ASP- 82 14.80 +/- 2.62 0.187% * 1.6563% (0.21 0.02 0.02) = 0.005% HG LEU 23 - HB2 ASP- 82 18.38 +/- 4.90 0.154% * 1.8592% (0.24 0.02 0.02) = 0.005% HB3 MET 126 - HB2 ASP- 82 23.91 +/- 7.33 0.050% * 0.3951% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.28 A, kept. Not enough quality. Peak unassigned. Peak 3737 (0.28, 2.91, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3738 (0.28, 2.76, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.417, support = 0.02, residual support = 0.02: T QD2 LEU 23 - HB3 ASP- 115 20.85 +/- 1.92 100.000% *100.0000% (0.42 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 15.35 A, eliminated. Peak unassigned. Peak 3739 (0.28, 1.93, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.827, support = 4.23, residual support = 50.9: O T QD2 LEU 23 - HB2 LEU 23 2.56 +/- 0.42 100.000% *100.0000% (0.83 4.23 50.94) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3740 (0.28, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3741 (1.93, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3742 (1.75, 1.74, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3743 (1.93, 1.93, 41.87 ppm): 1 diagonal assignment: HB2 LEU 23 - HB2 LEU 23 (0.78) kept Peak 3744 (1.75, 1.93, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.166, support = 0.0177, residual support = 0.0177: HB ILE 48 - HB2 LEU 23 5.37 +/- 0.27 92.763% * 7.7405% (0.19 0.02 0.02) = 88.584% kept HB3 GLU- 50 - HB2 LEU 23 10.73 +/- 1.36 2.410% * 22.4914% (0.55 0.02 0.02) = 6.687% HB3 ARG+ 53 - HB2 LEU 23 9.67 +/- 1.92 4.677% * 7.7405% (0.19 0.02 0.02) = 4.466% HB2 ARG+ 84 - HB2 LEU 23 21.43 +/- 3.28 0.035% * 25.2466% (0.61 0.02 0.02) = 0.110% HB3 GLU- 18 - HB2 LEU 23 17.24 +/- 0.89 0.099% * 7.7405% (0.19 0.02 0.02) = 0.094% HB VAL 94 - HB2 LEU 23 23.10 +/- 1.09 0.016% * 29.0405% (0.70 0.02 0.02) = 0.058% Distance limit 5.50 A violated in 4 structures by 0.06 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3745 (0.93, 1.62, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3746 (1.63, 1.62, 41.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3747 (8.30, 2.13, 45.43 ppm): 6 chemical-shift based assignments, quality = 0.349, support = 3.08, residual support = 37.6: O HN ASP- 28 - HB2 ASP- 28 3.72 +/- 0.14 99.973% * 97.7951% (0.35 3.08 37.61) = 100.000% kept HN VAL 99 - HB2 ASP- 28 16.71 +/- 1.76 0.016% * 0.5662% (0.31 0.02 0.02) = 0.000% HN GLY 114 - HB2 ASP- 28 18.78 +/- 1.78 0.007% * 0.1949% (0.11 0.02 0.02) = 0.000% HN ALA 91 - HB2 ASP- 28 27.45 +/- 2.83 0.001% * 0.8752% (0.48 0.02 0.02) = 0.000% HN ASN 89 - HB2 ASP- 28 26.68 +/- 4.06 0.001% * 0.2985% (0.16 0.02 0.02) = 0.000% HN ASN 76 - HB2 ASP- 28 24.87 +/- 2.50 0.002% * 0.2701% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3748 (9.31, 2.13, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 4.5, residual support = 31.0: HN ILE 29 - HB2 ASP- 28 3.82 +/- 0.25 97.759% * 99.7591% (0.43 4.50 31.05) = 99.994% kept HN LEU 23 - HB2 ASP- 28 7.43 +/- 0.79 2.241% * 0.2409% (0.23 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3749 (9.31, 2.39, 45.43 ppm): 2 chemical-shift based assignments, quality = 0.43, support = 5.9, residual support = 31.0: HN ILE 29 - HB3 ASP- 28 3.48 +/- 0.20 99.078% * 99.8163% (0.43 5.90 31.05) = 99.998% kept HN LEU 23 - HB3 ASP- 28 7.75 +/- 0.75 0.922% * 0.1837% (0.23 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3750 (8.51, 1.35, 45.37 ppm): 1 chemical-shift based assignment, quality = 0.0954, support = 5.45, residual support = 29.3: HN GLU- 18 - HB2 LEU 17 3.86 +/- 0.52 100.000% *100.0000% (0.10 5.45 29.34) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3751 (8.52, 1.74, 45.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3752 (3.97, 3.98, 45.56 ppm): 1 diagonal assignment: HA1 GLY 92 - HA1 GLY 92 (0.28) kept Peak 3753 (7.83, 3.98, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.129, support = 2.49, residual support = 14.0: O HN ALA 93 - HA1 GLY 92 3.32 +/- 0.11 100.000% * 95.6181% (0.13 2.49 13.97) = 100.000% kept HN LYS+ 63 - HA1 GLY 92 32.07 +/- 2.28 0.000% * 2.7069% (0.46 0.02 0.02) = 0.000% HN LYS+ 55 - HA1 GLY 92 37.88 +/- 1.28 0.000% * 1.6750% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3754 (7.83, 3.82, 45.56 ppm): 3 chemical-shift based assignments, quality = 0.147, support = 2.49, residual support = 14.0: O HN ALA 93 - HA2 GLY 92 3.37 +/- 0.11 100.000% * 95.6181% (0.15 2.49 13.97) = 100.000% kept HN LYS+ 63 - HA2 GLY 92 32.42 +/- 2.27 0.000% * 2.7069% (0.52 0.02 0.02) = 0.000% HN LYS+ 55 - HA2 GLY 92 38.28 +/- 1.64 0.000% * 1.6750% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3755 (8.46, 3.82, 45.56 ppm): 6 chemical-shift based assignments, quality = 0.459, support = 2.6, residual support = 10.3: O HN GLY 92 - HA2 GLY 92 2.76 +/- 0.26 99.952% * 97.1990% (0.46 2.60 10.30) = 100.000% kept HN LYS+ 113 - HA2 GLY 92 11.53 +/- 1.47 0.034% * 0.8529% (0.52 0.02 0.02) = 0.000% HN GLU- 107 - HA2 GLY 92 16.32 +/- 2.21 0.004% * 0.8529% (0.52 0.02 0.02) = 0.000% HN GLU- 18 - HA2 GLY 92 13.39 +/- 0.95 0.009% * 0.3538% (0.22 0.02 0.02) = 0.000% HN LEU 74 - HA2 GLY 92 21.68 +/- 2.63 0.001% * 0.6249% (0.38 0.02 0.02) = 0.000% HN ARG+ 53 - HA2 GLY 92 37.82 +/- 2.24 0.000% * 0.1165% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3756 (7.97, 3.46, 45.56 ppm): 2 chemical-shift based assignments, quality = 0.319, support = 3.61, residual support = 14.6: O HN LYS+ 72 - HA1 GLY 71 3.27 +/- 0.35 99.889% * 99.4829% (0.32 3.61 14.62) = 99.999% kept HN LEU 43 - HA1 GLY 71 11.52 +/- 1.77 0.111% * 0.5171% (0.30 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3757 (7.34, 7.34, 45.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3758 (7.15, 7.16, 45.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3759 (9.51, 7.16, 45.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3760 (8.26, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3761 (8.87, 1.21, 46.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3762 (8.26, 1.47, 46.81 ppm): 7 chemical-shift based assignments, quality = 0.19, support = 4.37, residual support = 51.7: O HN LEU 67 - HB3 LEU 67 3.75 +/- 0.16 99.732% * 96.9810% (0.19 4.37 51.68) = 99.999% kept HN SER 49 - HB3 LEU 67 11.32 +/- 1.20 0.176% * 0.2344% (0.10 0.02 0.02) = 0.000% HN GLY 58 - HB3 LEU 67 13.52 +/- 1.92 0.073% * 0.3465% (0.15 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 LEU 67 17.26 +/- 1.44 0.013% * 0.4435% (0.19 0.02 0.02) = 0.000% HN THR 106 - HB3 LEU 67 21.79 +/- 2.48 0.004% * 0.8354% (0.36 0.02 0.02) = 0.000% HN ASP- 115 - HB3 LEU 67 22.61 +/- 1.26 0.002% * 0.8429% (0.36 0.02 0.02) = 0.000% HN ASN 89 - HB3 LEU 67 27.36 +/- 2.38 0.001% * 0.3163% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3763 (7.34, 7.34, 48.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3764 (6.89, 6.89, 48.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3765 (3.61, 3.61, 50.61 ppm): 2 chemical-shift based assignments, quality = 0.27, support = 0.02, residual support = 4.93: HD2 PRO 112 - HD2 PRO 104 6.27 +/- 0.44 99.975% * 48.2919% (0.27 0.02 4.94) = 99.974% kept HA ILE 48 - HD2 PRO 104 25.75 +/- 1.43 0.025% * 51.7081% (0.29 0.02 0.02) = 0.026% Distance limit 3.86 A violated in 20 structures by 2.41 A, eliminated. Peak unassigned. Peak 3766 (3.75, 3.75, 50.58 ppm): 1 diagonal assignment: HD3 PRO 104 - HD3 PRO 104 (0.74) kept Peak 3767 (2.27, 3.61, 50.61 ppm): 4 chemical-shift based assignments, quality = 0.167, support = 0.0163, residual support = 0.0163: HB VAL 80 - HD2 PRO 104 13.33 +/- 3.51 54.871% * 41.6492% (0.20 0.02 0.02) = 81.739% kept HB2 PRO 86 - HD2 PRO 104 13.95 +/- 2.22 43.079% * 10.5951% (0.05 0.02 0.02) = 16.325% HA1 GLY 58 - HD2 PRO 104 26.15 +/- 2.08 1.409% * 30.6332% (0.15 0.02 0.02) = 1.544% HG2 GLU- 56 - HD2 PRO 104 29.59 +/- 2.18 0.641% * 17.1225% (0.08 0.02 0.02) = 0.393% Distance limit 5.50 A violated in 20 structures by 7.83 A, eliminated. Peak unassigned. Peak 3768 (1.36, 3.46, 50.99 ppm): 8 chemical-shift based assignments, quality = 0.384, support = 0.0172, residual support = 1.02: HG13 ILE 19 - HD3 PRO 31 4.35 +/- 0.29 86.871% * 14.8124% (0.45 0.02 1.19) = 86.018% kept HB3 LYS+ 20 - HD3 PRO 31 6.53 +/- 0.77 11.686% * 16.4797% (0.50 0.02 0.02) = 12.873% HG3 ARG+ 22 - HD3 PRO 31 10.24 +/- 0.86 0.565% * 15.2465% (0.46 0.02 0.02) = 0.576% QG2 THR 39 - HD3 PRO 31 10.75 +/- 0.82 0.450% * 9.3508% (0.28 0.02 0.02) = 0.281% HG LEU 74 - HD3 PRO 31 12.39 +/- 1.06 0.208% * 8.8099% (0.27 0.02 0.02) = 0.122% HB2 LEU 17 - HD3 PRO 31 12.76 +/- 0.92 0.141% * 6.1988% (0.19 0.02 0.02) = 0.058% HG2 LYS+ 78 - HD3 PRO 31 18.74 +/- 3.67 0.065% * 12.6223% (0.38 0.02 0.02) = 0.055% QB ALA 91 - HD3 PRO 31 19.32 +/- 1.85 0.015% * 16.4797% (0.50 0.02 0.02) = 0.016% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3769 (1.36, 3.58, 50.95 ppm): 16 chemical-shift based assignments, quality = 0.209, support = 0.0119, residual support = 0.708: HG13 ILE 19 - HD2 PRO 31 5.94 +/- 0.28 58.431% * 6.8067% (0.35 0.02 1.19) = 59.414% kept HB3 LYS+ 20 - HD2 PRO 31 7.20 +/- 0.73 20.919% * 7.5729% (0.39 0.02 0.02) = 23.665% HG2 LYS+ 78 - HD2 PRO 104 12.39 +/- 4.26 5.107% * 6.8220% (0.35 0.02 0.02) = 5.205% HB2 LEU 17 - HD2 PRO 104 10.29 +/- 1.85 5.749% * 3.3503% (0.17 0.02 0.02) = 2.877% HG3 ARG+ 22 - HD2 PRO 31 10.13 +/- 0.81 2.453% * 7.0062% (0.36 0.02 0.02) = 2.568% QB ALA 91 - HD2 PRO 104 11.54 +/- 1.67 1.518% * 8.9068% (0.46 0.02 0.02) = 2.020% HG LEU 74 - HD2 PRO 104 10.58 +/- 1.34 2.354% * 4.7615% (0.25 0.02 0.02) = 1.675% QG2 THR 39 - HD2 PRO 31 10.66 +/- 0.74 1.904% * 4.2969% (0.22 0.02 0.02) = 1.222% HG13 ILE 19 - HD2 PRO 104 13.99 +/- 1.25 0.391% * 8.0057% (0.41 0.02 0.02) = 0.467% HG LEU 74 - HD2 PRO 31 13.78 +/- 1.04 0.406% * 4.0484% (0.21 0.02 0.02) = 0.246% HB3 LYS+ 20 - HD2 PRO 104 16.43 +/- 1.64 0.155% * 8.9068% (0.46 0.02 0.02) = 0.206% HB2 LEU 17 - HD2 PRO 31 14.25 +/- 0.84 0.298% * 2.8485% (0.15 0.02 0.02) = 0.127% HG2 LYS+ 78 - HD2 PRO 31 20.06 +/- 3.88 0.137% * 5.8003% (0.30 0.02 0.02) = 0.119% HG3 ARG+ 22 - HD2 PRO 104 19.95 +/- 3.42 0.079% * 8.2403% (0.43 0.02 0.02) = 0.097% QB ALA 91 - HD2 PRO 31 20.50 +/- 2.02 0.046% * 7.5729% (0.39 0.02 0.02) = 0.052% QG2 THR 39 - HD2 PRO 104 19.72 +/- 1.97 0.053% * 5.0539% (0.26 0.02 0.02) = 0.040% Distance limit 5.50 A violated in 18 structures by 0.45 A, eliminated. Peak unassigned. Peak 3770 (2.08, 3.93, 51.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3771 (1.99, 3.59, 50.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3772 (3.77, 3.45, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.0254, support = 0.388, residual support = 0.163: HA LYS+ 44 - HD3 PRO 31 5.47 +/- 0.71 67.268% * 30.1202% (0.05 0.74 0.31) = 52.314% kept HA LEU 43 - HD3 PRO 31 6.42 +/- 0.56 29.650% * 61.9727% (0.04 1.78 5.66) = 47.445% HA ILE 48 - HD3 PRO 31 9.56 +/- 0.51 2.445% * 3.0033% (0.18 0.02 0.02) = 0.190% HB3 SER 27 - HD3 PRO 31 12.23 +/- 0.57 0.552% * 3.3271% (0.20 0.02 0.02) = 0.047% HD3 PRO 104 - HD3 PRO 31 16.92 +/- 0.81 0.085% * 1.5768% (0.09 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 9 structures by 0.30 A, eliminated. Peak unassigned. Peak 3773 (7.08, 7.08, 50.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3774 (7.33, 7.33, 50.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3775 (7.21, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.0885, support = 0.0141, residual support = 0.0141: HH2 TRP 51 - QD1 ILE 101 16.19 +/- 1.92 77.697% * 40.7736% (0.13 0.02 0.02) = 70.574% kept HN TRP 51 - QD1 ILE 101 19.97 +/- 1.89 22.303% * 59.2264% (0.18 0.02 0.02) = 29.426% Distance limit 5.50 A violated in 20 structures by 10.69 A, eliminated. Peak unassigned. Peak 3776 (7.55, 0.55, 10.88 ppm): 3 chemical-shift based assignments, quality = 0.0379, support = 0.0122, residual support = 0.0122: HN ASP- 82 - QD1 ILE 101 9.28 +/- 2.51 70.599% * 24.4811% (0.06 0.02 0.02) = 60.889% kept HN VAL 65 - QD1 ILE 101 12.12 +/- 2.32 25.104% * 37.7594% (0.10 0.02 0.02) = 33.395% HD22 ASN 119 - QD1 ILE 101 16.54 +/- 3.84 4.297% * 37.7594% (0.10 0.02 0.02) = 5.716% Distance limit 5.50 A violated in 19 structures by 3.79 A, eliminated. Peak unassigned. Peak 3777 (8.74, 0.55, 10.88 ppm): 5 chemical-shift based assignments, quality = 0.182, support = 5.49, residual support = 34.2: HN ILE 101 - QD1 ILE 101 2.73 +/- 0.88 99.935% * 99.3281% (0.18 5.49 34.19) = 100.000% kept HN VAL 62 - QD1 ILE 101 14.26 +/- 2.53 0.022% * 0.1626% (0.08 0.02 0.02) = 0.000% HN PHE 34 - QD1 ILE 101 13.35 +/- 1.81 0.021% * 0.1008% (0.05 0.02 0.02) = 0.000% HN VAL 40 - QD1 ILE 101 13.11 +/- 1.77 0.021% * 0.0491% (0.02 0.02 0.02) = 0.000% HN GLU- 56 - QD1 ILE 101 21.26 +/- 2.11 0.002% * 0.3594% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3778 (8.91, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.182, support = 4.53, residual support = 25.3: HN GLN 102 - QD1 ILE 101 4.13 +/- 0.80 99.949% * 99.8900% (0.18 4.53 25.34) = 100.000% kept HN ASP- 36 - QD1 ILE 101 16.59 +/- 1.96 0.051% * 0.1100% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3779 (9.10, 0.55, 10.88 ppm): 2 chemical-shift based assignments, quality = 0.0677, support = 0.0198, residual support = 0.0198: HN LYS+ 66 - QD1 ILE 101 10.66 +/- 1.90 98.490% * 57.4443% (0.07 0.02 0.02) = 98.877% kept HN GLU- 54 - QD1 ILE 101 22.38 +/- 1.83 1.510% * 42.5557% (0.05 0.02 0.02) = 1.123% Distance limit 5.50 A violated in 20 structures by 5.16 A, eliminated. Peak unassigned. Peak 3780 (8.82, 4.39, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.645, support = 2.11, residual support = 6.21: O HN ASN 57 - HA ASN 57 2.46 +/- 0.30 99.228% * 97.9172% (0.65 2.11 6.21) = 99.992% kept HN LYS+ 60 - HA ASN 57 8.03 +/- 1.61 0.771% * 1.0692% (0.74 0.02 0.02) = 0.008% HN LYS+ 32 - HA ASN 57 18.95 +/- 2.25 0.001% * 1.0136% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3781 (8.23, 4.39, 54.16 ppm): 10 chemical-shift based assignments, quality = 0.645, support = 1.91, residual support = 22.5: O HN GLY 58 - HA ASN 57 3.40 +/- 0.23 96.042% * 94.1477% (0.65 1.91 22.54) = 99.953% kept HN SER 49 - HA ASN 57 8.32 +/- 2.23 3.723% * 1.0951% (0.72 0.02 0.02) = 0.045% HN GLU- 45 - HA ASN 57 10.74 +/- 1.80 0.216% * 0.5970% (0.39 0.02 0.02) = 0.001% HN LEU 67 - HA ASN 57 15.17 +/- 1.43 0.017% * 0.8672% (0.57 0.02 0.02) = 0.000% HN LYS+ 81 - HA ASN 57 27.84 +/- 4.79 0.001% * 0.8672% (0.57 0.02 0.02) = 0.000% HN VAL 105 - HA ASN 57 30.41 +/- 3.23 0.000% * 0.8672% (0.57 0.02 0.02) = 0.000% HN VAL 94 - HA ASN 57 31.99 +/- 1.60 0.000% * 0.9086% (0.60 0.02 0.02) = 0.000% HN THR 106 - HA ASN 57 32.42 +/- 4.69 0.000% * 0.2526% (0.17 0.02 0.02) = 0.000% HN ASP- 115 - HA ASN 57 32.29 +/- 1.92 0.000% * 0.1987% (0.13 0.02 0.02) = 0.000% HN LYS+ 117 - HA ASN 57 36.78 +/- 1.85 0.000% * 0.1987% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3782 (4.39, 4.39, 54.16 ppm): 1 diagonal assignment: HA ASN 57 - HA ASN 57 (0.48) kept Peak 3783 (4.13, 0.80, 12.73 ppm): 8 chemical-shift based assignments, quality = 0.364, support = 0.0119, residual support = 0.0119: HA2 GLY 71 - QD1 ILE 100 9.22 +/- 3.10 47.215% * 14.7513% (0.61 0.02 0.02) = 59.434% kept HA VAL 105 - QD1 ILE 100 10.51 +/- 2.60 27.573% * 5.6859% (0.24 0.02 0.02) = 13.379% HB THR 106 - QD1 ILE 100 12.30 +/- 2.87 8.603% * 14.7513% (0.61 0.02 0.02) = 10.829% HA LYS+ 44 - QD1 ILE 100 12.52 +/- 1.36 10.997% * 10.0039% (0.42 0.02 0.02) = 9.388% HD2 PRO 59 - QD1 ILE 100 17.33 +/- 3.16 3.048% * 17.4266% (0.72 0.02 0.02) = 4.532% HA THR 46 - QD1 ILE 100 17.06 +/- 1.38 1.307% * 10.4298% (0.43 0.02 0.02) = 1.163% HB2 SER 88 - QD1 ILE 100 20.02 +/- 3.45 0.958% * 10.4298% (0.43 0.02 0.02) = 0.852% HA ARG+ 53 - QD1 ILE 100 24.11 +/- 2.83 0.300% * 16.5215% (0.69 0.02 0.02) = 0.423% Distance limit 5.50 A violated in 16 structures by 3.93 A, eliminated. Peak unassigned. Peak 3784 (4.79, 0.80, 12.73 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLU- 107 - QD1 ILE 100 12.76 +/- 3.62 22.390% * 15.9093% (0.34 0.02 0.02) = 32.649% HA MET 97 - QD1 ILE 100 9.14 +/- 1.59 64.997% * 5.4752% (0.12 0.02 0.02) = 32.618% HA LYS+ 113 - QD1 ILE 100 13.36 +/- 2.65 9.408% * 32.7573% (0.71 0.02 0.02) = 28.247% HA ASP- 115 - QD1 ILE 100 16.86 +/- 3.10 2.083% * 20.0903% (0.43 0.02 0.02) = 3.836% HA PRO 116 - QD1 ILE 100 17.96 +/- 3.00 1.121% * 25.7678% (0.56 0.02 0.02) = 2.648% Peak unassigned. Peak 3785 (8.34, 0.80, 12.73 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN ALA 103 - QD1 ILE 100 7.00 +/- 1.36 21.049% * 17.5831% (0.59 0.02 0.02) = 41.664% HN ASN 76 - QD1 ILE 100 6.79 +/- 1.39 27.874% * 9.4587% (0.31 0.02 0.02) = 29.680% HN GLY 71 - QD1 ILE 100 7.94 +/- 2.86 25.671% * 5.1223% (0.17 0.02 0.02) = 14.803% HN VAL 99 - QD1 ILE 100 6.41 +/- 0.86 22.864% * 3.5500% (0.12 0.02 5.21) = 9.137% HN GLU- 109 - QD1 ILE 100 14.19 +/- 3.71 1.581% * 19.2176% (0.64 0.02 0.02) = 3.420% HN LYS+ 108 - QD1 ILE 100 13.63 +/- 3.23 0.595% * 11.1990% (0.37 0.02 0.02) = 0.750% HN GLY 114 - QD1 ILE 100 14.10 +/- 2.53 0.325% * 12.1048% (0.40 0.02 0.02) = 0.443% HN GLU- 50 - QD1 ILE 100 19.09 +/- 2.21 0.042% * 21.7643% (0.72 0.02 0.02) = 0.103% Peak unassigned. Peak 3786 (8.74, 0.80, 12.73 ppm): 4 chemical-shift based assignments, quality = 0.64, support = 2.57, residual support = 8.45: HN ILE 101 - QD1 ILE 100 4.05 +/- 1.00 99.128% * 98.0567% (0.64 2.57 8.45) = 99.994% kept HN VAL 62 - QD1 ILE 100 13.65 +/- 3.43 0.548% * 0.6969% (0.59 0.02 0.02) = 0.004% HN PHE 34 - QD1 ILE 100 13.73 +/- 2.08 0.309% * 0.5163% (0.43 0.02 0.02) = 0.002% HN GLU- 56 - QD1 ILE 100 20.77 +/- 2.71 0.015% * 0.7302% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3788 (8.87, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.707, support = 0.0191, residual support = 0.0191: HN ILE 68 - QD1 ILE 100 9.42 +/- 1.15 94.085% * 58.4191% (0.74 0.02 0.02) = 95.716% kept HN ASP- 36 - QD1 ILE 100 16.40 +/- 2.85 5.915% * 41.5809% (0.53 0.02 0.02) = 4.284% Distance limit 5.50 A violated in 20 structures by 3.92 A, eliminated. Peak unassigned. Peak 3789 (9.28, 0.80, 12.73 ppm): 2 chemical-shift based assignments, quality = 0.452, support = 0.0147, residual support = 0.0147: HN LEU 23 - QD1 ILE 100 14.78 +/- 3.19 56.832% * 68.0871% (0.61 0.02 0.02) = 73.745% kept HN ILE 29 - QD1 ILE 100 15.35 +/- 2.20 43.168% * 31.9129% (0.29 0.02 0.02) = 26.255% Distance limit 5.50 A violated in 20 structures by 9.28 A, eliminated. Peak unassigned. Peak 3790 (8.24, 0.40, 14.05 ppm): 9 chemical-shift based assignments, quality = 0.527, support = 4.04, residual support = 36.9: HN SER 49 - QD1 ILE 48 4.12 +/- 0.55 19.923% * 86.8073% (0.77 5.87 53.64) = 68.856% kept HN GLY 58 - QD1 ILE 48 3.19 +/- 0.69 65.645% * 11.9014% (0.82 0.75 0.97) = 31.105% HN GLU- 45 - QD1 ILE 48 4.65 +/- 0.95 14.232% * 0.0634% (0.16 0.02 0.02) = 0.036% HN LEU 67 - QD1 ILE 48 8.81 +/- 0.97 0.194% * 0.3195% (0.83 0.02 0.02) = 0.002% HN LYS+ 81 - QD1 ILE 48 19.93 +/- 2.80 0.001% * 0.3195% (0.83 0.02 0.02) = 0.000% HN THR 106 - QD1 ILE 48 23.51 +/- 3.53 0.001% * 0.1813% (0.47 0.02 0.02) = 0.000% HN VAL 105 - QD1 ILE 48 21.62 +/- 2.49 0.001% * 0.1202% (0.31 0.02 0.02) = 0.000% HN VAL 94 - QD1 ILE 48 22.89 +/- 1.20 0.001% * 0.1316% (0.34 0.02 0.02) = 0.000% HN ASP- 115 - QD1 ILE 48 23.24 +/- 1.28 0.000% * 0.1559% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3791 (3.16, 0.73, 14.31 ppm): 9 chemical-shift based assignments, quality = 0.456, support = 1.11, residual support = 5.1: T HB3 HIS+ 98 - QD1 ILE 68 4.55 +/- 1.00 93.573% * 88.5970% (0.46 1.11 5.11) = 99.888% kept HB3 PHE 34 - QD1 ILE 68 10.13 +/- 0.99 1.328% * 2.5381% (0.72 0.02 0.02) = 0.041% HD3 PRO 35 - QD1 ILE 68 10.75 +/- 1.14 0.932% * 2.8050% (0.80 0.02 0.02) = 0.032% HD3 ARG+ 84 - QD1 ILE 68 11.86 +/- 1.75 1.099% * 1.5987% (0.46 0.02 0.02) = 0.021% HE3 LYS+ 72 - QD1 ILE 68 9.36 +/- 1.29 2.325% * 0.4112% (0.12 0.02 0.02) = 0.012% T HA1 GLY 58 - QD1 ILE 68 11.43 +/- 1.00 0.637% * 0.6791% (0.19 0.02 0.02) = 0.005% HD2 ARG+ 53 - QD1 ILE 68 17.79 +/- 1.81 0.059% * 2.4331% (0.69 0.02 0.02) = 0.002% HE3 LYS+ 108 - QD1 ILE 68 20.37 +/- 2.90 0.031% * 0.4688% (0.13 0.02 0.02) = 0.000% HE3 LYS+ 117 - QD1 ILE 68 22.31 +/- 2.13 0.016% * 0.4688% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.05 A, kept. Peak 3792 (3.18, 0.69, 14.32 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 PHE 34 - QD1 ILE 19 9.29 +/- 0.51 24.056% * 27.7669% (0.49 0.02 3.49) = 43.019% HD3 ARG+ 84 - QD1 ILE 19 11.24 +/- 2.67 16.491% * 34.3698% (0.61 0.02 0.02) = 36.502% HD3 PRO 35 - QD1 ILE 19 10.08 +/- 0.73 15.427% * 8.6467% (0.15 0.02 0.02) = 8.591% HB3 PHE 34 - QD1 ILE 68 10.13 +/- 0.99 14.418% * 5.6635% (0.10 0.02 0.02) = 5.259% HD3 ARG+ 84 - QD1 ILE 68 11.86 +/- 1.75 5.971% * 7.0103% (0.12 0.02 0.02) = 2.696% HA1 GLY 58 - QD1 ILE 19 12.79 +/- 0.60 3.642% * 6.9249% (0.12 0.02 0.02) = 1.624% HD3 PRO 35 - QD1 ILE 68 10.75 +/- 1.14 10.202% * 1.7636% (0.03 0.02 0.02) = 1.159% T HA1 GLY 58 - QD1 ILE 68 11.43 +/- 1.00 8.074% * 1.4125% (0.02 0.02 0.02) = 0.734% HD2 ARG+ 53 - QD1 ILE 19 17.01 +/- 2.10 1.076% * 5.3504% (0.09 0.02 0.02) = 0.371% HD2 ARG+ 53 - QD1 ILE 68 17.79 +/- 1.81 0.643% * 1.0913% (0.02 0.02 0.02) = 0.045% Peak unassigned. Peak 3793 (2.62, 0.69, 14.32 ppm): 12 chemical-shift based assignments, quality = 0.61, support = 1.98, residual support = 29.0: T HE2 LYS+ 20 - QD1 ILE 19 5.21 +/- 0.44 78.175% * 95.9528% (0.61 1.98 29.04) = 99.933% kept HB2 PHE 34 - QD1 ILE 19 8.99 +/- 0.61 3.282% * 0.4360% (0.27 0.02 3.49) = 0.019% HE2 LYS+ 20 - QD1 ILE 68 8.19 +/- 0.86 7.182% * 0.1979% (0.12 0.02 0.02) = 0.019% HB3 ASP- 82 - QD1 ILE 19 11.93 +/- 2.33 1.717% * 0.3317% (0.21 0.02 0.02) = 0.008% HA1 GLY 58 - QD1 ILE 19 12.79 +/- 0.60 0.392% * 0.9679% (0.61 0.02 0.02) = 0.005% HB2 PHE 34 - QD1 ILE 68 9.67 +/- 1.22 3.523% * 0.0889% (0.06 0.02 0.02) = 0.004% HB3 ASP- 82 - QD1 ILE 68 10.73 +/- 2.40 3.679% * 0.0677% (0.04 0.02 0.02) = 0.003% HB2 ASP- 25 - QD1 ILE 19 14.08 +/- 0.87 0.226% * 0.9725% (0.61 0.02 0.02) = 0.003% T HA1 GLY 58 - QD1 ILE 68 11.43 +/- 1.00 0.814% * 0.1974% (0.12 0.02 0.02) = 0.002% HB3 ASP- 36 - QD1 ILE 19 13.21 +/- 0.97 0.327% * 0.4891% (0.31 0.02 0.02) = 0.002% HB2 ASP- 25 - QD1 ILE 68 13.55 +/- 1.02 0.283% * 0.1984% (0.12 0.02 0.02) = 0.001% HB3 ASP- 36 - QD1 ILE 68 13.27 +/- 1.48 0.401% * 0.0998% (0.06 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 3794 (2.26, 0.69, 14.32 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB VAL 80 - QD1 ILE 19 13.25 +/- 2.18 16.585% * 39.6797% (0.42 0.02 0.02) = 42.992% HA1 GLY 58 - QD1 ILE 19 12.79 +/- 0.60 15.271% * 25.5499% (0.27 0.02 0.02) = 25.491% T HA1 GLY 58 - QD1 ILE 68 11.43 +/- 1.00 31.235% * 5.2113% (0.06 0.02 0.02) = 10.634% HB VAL 80 - QD1 ILE 68 12.59 +/- 1.54 18.872% * 8.0933% (0.09 0.02 0.02) = 9.978% HG2 GLU- 56 - QD1 ILE 19 14.81 +/- 1.33 7.140% * 17.8292% (0.19 0.02 0.02) = 8.316% HG2 GLU- 56 - QD1 ILE 68 13.78 +/- 1.33 10.897% * 3.6366% (0.04 0.02 0.02) = 2.589% Peak unassigned. Peak 3795 (2.77, 0.73, 14.31 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: T HA1 GLY 58 - QD1 ILE 68 11.43 +/- 1.00 14.975% * 30.2912% (0.79 0.02 0.02) = 43.914% T HE3 LYS+ 20 - QD1 ILE 68 8.69 +/- 0.98 68.490% * 5.8027% (0.15 0.02 0.02) = 38.474% HB3 ASN 57 - QD1 ILE 68 14.32 +/- 1.74 4.436% * 24.0599% (0.63 0.02 0.02) = 10.332% HA2 GLY 58 - QD1 ILE 68 12.03 +/- 0.97 10.628% * 4.4841% (0.12 0.02 0.02) = 4.614% HB2 ASN 119 - QD1 ILE 68 19.19 +/- 2.24 0.857% * 24.0599% (0.63 0.02 0.02) = 1.996% HB3 ASN 89 - QD1 ILE 68 20.41 +/- 2.55 0.613% * 11.3021% (0.30 0.02 0.02) = 0.671% Peak unassigned. Peak 3796 (1.38, 0.73, 14.31 ppm): 11 chemical-shift based assignments, quality = 0.218, support = 0.748, residual support = 1.89: HG13 ILE 19 - QD1 ILE 68 2.92 +/- 0.66 94.263% * 66.1882% (0.22 0.75 1.90) = 99.735% kept HG LEU 74 - QD1 ILE 68 7.38 +/- 1.13 1.830% * 3.4180% (0.42 0.02 0.02) = 0.100% HB3 LYS+ 20 - QD1 ILE 68 6.96 +/- 0.71 0.786% * 3.7241% (0.46 0.02 0.02) = 0.047% QG2 THR 39 - QD1 ILE 68 8.50 +/- 0.54 0.304% * 7.0158% (0.87 0.02 0.02) = 0.034% HD3 LYS+ 20 - QD1 ILE 68 8.09 +/- 0.72 0.418% * 4.5791% (0.57 0.02 0.02) = 0.031% QG2 THR 38 - QD1 ILE 68 7.03 +/- 1.18 1.558% * 1.0922% (0.14 0.02 0.02) = 0.027% QB ALA 42 - QD1 ILE 68 7.77 +/- 0.44 0.570% * 1.4008% (0.17 0.02 0.02) = 0.013% HG2 LYS+ 78 - QD1 ILE 68 13.46 +/- 2.84 0.081% * 6.3481% (0.79 0.02 0.02) = 0.008% HG3 ARG+ 22 - QD1 ILE 68 9.91 +/- 1.12 0.130% * 1.9681% (0.24 0.02 0.02) = 0.004% QB ALA 37 - QD1 ILE 68 11.57 +/- 0.82 0.052% * 1.0922% (0.14 0.02 0.02) = 0.001% QB ALA 91 - QD1 ILE 68 15.24 +/- 1.24 0.008% * 3.1735% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3797 (1.63, 0.73, 14.31 ppm): 12 chemical-shift based assignments, quality = 0.22, support = 1.63, residual support = 1.54: HB3 MET 97 - QD1 ILE 68 4.06 +/- 0.50 74.309% * 23.5778% (0.33 2.43 2.30) = 66.974% kept HB2 LEU 67 - QD1 ILE 68 5.96 +/- 0.78 11.679% * 73.6411% (0.85 2.96 32.71) = 32.877% HB ILE 100 - QD1 ILE 68 7.75 +/- 1.26 3.881% * 0.4982% (0.85 0.02 0.02) = 0.074% HG12 ILE 101 - QD1 ILE 68 9.17 +/- 1.42 1.111% * 0.4982% (0.85 0.02 0.02) = 0.021% HG LEU 23 - QD1 ILE 68 8.84 +/- 0.86 0.878% * 0.5117% (0.87 0.02 0.02) = 0.017% HD3 LYS+ 32 - QD1 ILE 68 6.73 +/- 0.87 5.607% * 0.0797% (0.14 0.02 0.02) = 0.017% HB3 ARG+ 22 - QD1 ILE 68 8.52 +/- 0.97 1.084% * 0.2315% (0.39 0.02 0.02) = 0.010% HG3 LYS+ 78 - QD1 ILE 68 13.16 +/- 2.88 0.248% * 0.3749% (0.64 0.02 0.02) = 0.004% HB3 LEU 17 - QD1 ILE 68 9.65 +/- 1.71 0.654% * 0.1149% (0.20 0.02 0.02) = 0.003% HG2 LYS+ 110 - QD1 ILE 68 15.12 +/- 3.18 0.181% * 0.1938% (0.33 0.02 0.02) = 0.001% HG3 ARG+ 84 - QD1 ILE 68 11.19 +/- 1.38 0.239% * 0.1022% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 110 - QD1 ILE 68 15.02 +/- 3.03 0.129% * 0.1761% (0.30 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3798 (2.20, 0.83, 15.60 ppm): Eliminated by volume filter. No tentative assignment possible. 16 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 GLU- 50 - QD1 ILE 29 7.93 +/- 2.04 37.049% * 4.7186% (0.36 0.02 0.02) = 32.939% HA1 GLY 58 - QD1 ILE 29 7.51 +/- 0.66 37.445% * 4.0663% (0.31 0.02 0.02) = 28.689% HG3 GLU- 54 - QD1 ILE 29 10.11 +/- 1.27 8.393% * 11.2755% (0.85 0.02 0.02) = 17.831% HB VAL 99 - QD1 ILE 29 11.53 +/- 1.87 5.841% * 10.9058% (0.83 0.02 0.02) = 12.003% HG3 GLU- 18 - QD1 ILE 29 11.69 +/- 1.02 3.007% * 3.8805% (0.29 0.02 0.02) = 2.199% HB2 ASP- 82 - QD1 ILE 29 16.04 +/- 3.81 2.387% * 4.7186% (0.36 0.02 0.02) = 2.122% HB2 LYS+ 113 - QD1 ILE 29 15.05 +/- 1.32 0.632% * 12.3236% (0.93 0.02 0.02) = 1.467% HB3 PRO 52 - QD1 ILE 29 11.20 +/- 1.02 3.574% * 1.7015% (0.13 0.02 0.02) = 1.146% HG3 GLU- 109 - QD1 ILE 29 22.68 +/- 4.92 0.755% * 6.1197% (0.46 0.02 0.02) = 0.871% HB3 PRO 104 - QD1 ILE 29 18.23 +/- 2.18 0.223% * 7.1180% (0.54 0.02 0.02) = 0.299% HB3 GLU- 75 - QD1 ILE 29 17.09 +/- 1.93 0.404% * 2.5272% (0.19 0.02 0.02) = 0.192% HG2 GLN 102 - QD1 ILE 29 19.10 +/- 2.39 0.184% * 4.2886% (0.32 0.02 0.02) = 0.148% HG3 GLU- 107 - QD1 ILE 29 24.28 +/- 3.80 0.041% * 4.2886% (0.32 0.02 0.02) = 0.033% HG2 MET 126 - QD1 ILE 29 30.69 +/- 4.87 0.012% * 12.4613% (0.94 0.02 0.02) = 0.027% HG3 MET 118 - QD1 ILE 29 24.03 +/- 2.60 0.042% * 2.4881% (0.19 0.02 0.02) = 0.020% HG3 MET 126 - QD1 ILE 29 31.09 +/- 4.63 0.010% * 7.1180% (0.54 0.02 0.02) = 0.014% Peak unassigned. Peak 3799 (2.39, 0.83, 15.60 ppm): 3 chemical-shift based assignments, quality = 0.933, support = 3.79, residual support = 31.0: HB3 ASP- 28 - QD1 ILE 29 4.52 +/- 0.38 93.854% * 99.1822% (0.93 3.80 31.05) = 99.975% kept HA1 GLY 58 - QD1 ILE 29 7.51 +/- 0.66 6.048% * 0.3725% (0.67 0.02 0.02) = 0.024% HB2 LYS+ 78 - QD1 ILE 29 17.56 +/- 3.69 0.098% * 0.4453% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 3800 (2.76, 0.83, 15.60 ppm): 6 chemical-shift based assignments, quality = 0.166, support = 1.98, residual support = 40.8: HB3 PHE 21 - QD1 ILE 29 3.96 +/- 0.70 91.849% * 87.8367% (0.17 1.99 40.90) = 99.679% kept HA1 GLY 58 - QD1 ILE 29 7.51 +/- 0.66 3.576% * 4.6496% (0.88 0.02 0.02) = 0.205% HB3 ASN 57 - QD1 ILE 29 8.72 +/- 1.82 1.980% * 2.4550% (0.46 0.02 0.02) = 0.060% HE3 LYS+ 20 - QD1 ILE 29 7.52 +/- 0.89 2.589% * 1.7204% (0.32 0.02 0.02) = 0.055% HB2 ASN 119 - QD1 ILE 29 24.72 +/- 2.28 0.003% * 2.4550% (0.46 0.02 0.02) = 0.000% HB3 ASN 89 - QD1 ILE 29 24.95 +/- 3.53 0.003% * 0.8833% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3801 (7.21, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.807, support = 1.5, residual support = 4.39: HH2 TRP 51 - QD1 ILE 29 3.24 +/- 0.91 94.607% * 98.5383% (0.81 1.50 4.39) = 99.916% kept HN TRP 51 - QD1 ILE 29 6.47 +/- 0.94 5.393% * 1.4617% (0.90 0.02 4.39) = 0.084% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 3802 (6.88, 0.83, 15.64 ppm): 3 chemical-shift based assignments, quality = 0.86, support = 2.34, residual support = 40.9: QD PHE 21 - QD1 ILE 29 4.77 +/- 0.64 94.002% * 98.8048% (0.86 2.34 40.90) = 99.982% kept HZ PHE 21 - QD1 ILE 29 7.71 +/- 1.11 5.987% * 0.2824% (0.29 0.02 40.90) = 0.018% HD21 ASN 119 - QD1 ILE 29 25.54 +/- 2.96 0.010% * 0.9128% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 3803 (6.74, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.808, support = 1.48, residual support = 4.39: HZ3 TRP 51 - QD1 ILE 29 2.46 +/- 0.74 99.985% * 98.4808% (0.81 1.48 4.39) = 100.000% kept QE TYR 83 - QD1 ILE 29 14.01 +/- 2.23 0.015% * 1.5192% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3804 (9.31, 0.83, 15.64 ppm): 2 chemical-shift based assignments, quality = 0.639, support = 5.31, residual support = 61.0: HN ILE 29 - QD1 ILE 29 2.81 +/- 0.47 62.074% * 99.8480% (0.64 5.32 61.10) = 99.907% kept HN LEU 23 - QD1 ILE 29 3.19 +/- 0.90 37.926% * 0.1520% (0.26 0.02 6.46) = 0.093% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3805 (3.87, 0.72, 16.73 ppm): 10 chemical-shift based assignments, quality = 0.256, support = 7.23, residual support = 133.9: O T HA ILE 48 - QG2 ILE 48 2.65 +/- 0.31 88.837% * 87.0674% (0.26 7.33 135.80) = 98.626% kept T HA LYS+ 44 - QG2 ILE 48 3.94 +/- 0.75 11.161% * 9.6580% (0.43 0.49 0.46) = 1.374% HB2 SER 85 - QG2 ILE 48 19.79 +/- 1.98 0.001% * 0.5785% (0.63 0.02 0.02) = 0.000% HD2 PRO 86 - QG2 ILE 48 20.92 +/- 1.16 0.000% * 0.4210% (0.46 0.02 0.02) = 0.000% HD2 PRO 116 - QG2 ILE 48 22.79 +/- 1.64 0.000% * 0.4643% (0.51 0.02 0.02) = 0.000% HD3 PRO 86 - QG2 ILE 48 20.25 +/- 1.07 0.001% * 0.2176% (0.24 0.02 0.02) = 0.000% HA VAL 87 - QG2 ILE 48 23.74 +/- 1.94 0.000% * 0.5200% (0.57 0.02 0.02) = 0.000% HB3 SER 77 - QG2 ILE 48 19.53 +/- 2.01 0.001% * 0.1060% (0.12 0.02 0.02) = 0.000% HB3 SER 88 - QG2 ILE 48 26.08 +/- 2.27 0.000% * 0.4643% (0.51 0.02 0.02) = 0.000% HA VAL 125 - QG2 ILE 48 29.17 +/- 3.86 0.000% * 0.5029% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3806 (4.06, 0.72, 16.73 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 3.12, residual support = 41.6: HB2 SER 49 - QG2 ILE 48 5.11 +/- 1.08 27.217% * 89.3887% (0.60 4.02 53.64) = 77.611% kept T HA LYS+ 44 - QG2 ILE 48 3.94 +/- 0.75 70.954% * 9.8850% (0.54 0.49 0.46) = 22.375% HA LYS+ 63 - QG2 ILE 48 7.86 +/- 1.34 1.820% * 0.2475% (0.33 0.02 0.02) = 0.014% HB3 SER 85 - QG2 ILE 48 19.77 +/- 1.92 0.005% * 0.3044% (0.41 0.02 0.02) = 0.000% HB3 SER 77 - QG2 ILE 48 19.53 +/- 2.01 0.006% * 0.1744% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.19 A, kept. Peak 3807 (7.05, 0.02, 16.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3808 (6.88, 0.02, 16.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3809 (3.99, 0.02, 16.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3810 (4.81, 1.48, 17.39 ppm): 4 chemical-shift based assignments, quality = 0.427, support = 0.0167, residual support = 0.0167: HA MET 97 - QB ALA 70 7.72 +/- 2.09 86.462% * 27.7431% (0.51 0.02 0.02) = 83.684% kept HA GLU- 107 - QB ALA 70 16.50 +/- 4.69 9.003% * 43.2688% (0.80 0.02 0.02) = 13.590% HA LYS+ 113 - QB ALA 70 14.15 +/- 1.85 3.707% * 18.8046% (0.35 0.02 0.02) = 2.432% HA PRO 116 - QB ALA 70 18.22 +/- 3.13 0.828% * 10.1835% (0.19 0.02 0.02) = 0.294% Distance limit 5.50 A violated in 17 structures by 2.31 A, eliminated. Peak unassigned. Peak 3811 (4.99, 1.48, 17.39 ppm): 2 chemical-shift based assignments, quality = 0.634, support = 0.223, residual support = 0.22: HA ILE 68 - QB ALA 70 5.77 +/- 0.61 75.318% * 96.2048% (0.64 0.23 0.22) = 98.724% kept HA PHE 34 - QB ALA 70 7.61 +/- 1.75 24.682% * 3.7952% (0.29 0.02 0.02) = 1.276% Distance limit 5.50 A violated in 7 structures by 0.38 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3812 (7.97, 1.48, 17.39 ppm): 3 chemical-shift based assignments, quality = 0.376, support = 1.71, residual support = 1.71: HN LYS+ 72 - QB ALA 70 4.50 +/- 0.46 90.839% * 97.4646% (0.38 1.71 1.71) = 99.790% kept HN LEU 43 - QB ALA 70 7.49 +/- 2.09 9.139% * 2.0330% (0.67 0.02 0.02) = 0.209% HN MET 126 - QB ALA 70 21.40 +/- 3.99 0.022% * 0.5024% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3813 (8.37, 1.48, 17.39 ppm): 4 chemical-shift based assignments, quality = 0.776, support = 4.05, residual support = 17.7: HN GLY 71 - QB ALA 70 3.23 +/- 0.45 99.837% * 99.2925% (0.78 4.05 17.72) = 100.000% kept HN ALA 103 - QB ALA 70 12.66 +/- 1.76 0.069% * 0.1995% (0.32 0.02 0.02) = 0.000% HN LYS+ 108 - QB ALA 70 17.21 +/- 4.28 0.038% * 0.3439% (0.54 0.02 0.02) = 0.000% HN GLU- 109 - QB ALA 70 17.30 +/- 4.25 0.056% * 0.1641% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3814 (9.51, 1.48, 17.39 ppm): 2 chemical-shift based assignments, quality = 0.315, support = 2.3, residual support = 13.2: O HN ALA 70 - QB ALA 70 2.67 +/- 0.40 99.999% * 98.2577% (0.32 2.30 13.18) = 100.000% kept HE1 TRP 51 - QB ALA 70 19.09 +/- 1.84 0.001% * 1.7423% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3815 (7.28, 0.94, 17.30 ppm): 2 chemical-shift based assignments, quality = 0.679, support = 0.747, residual support = 2.17: HN ILE 48 - QG2 ILE 29 3.53 +/- 0.51 84.920% * 97.9996% (0.68 0.75 2.18) = 99.639% kept HN ILE 48 - HG12 ILE 29 5.51 +/- 1.16 15.080% * 2.0004% (0.52 0.02 2.18) = 0.361% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3816 (4.73, 0.94, 17.30 ppm): 8 chemical-shift based assignments, quality = 0.557, support = 2.35, residual support = 9.03: HA2 GLY 30 - QG2 ILE 29 4.79 +/- 0.59 53.982% * 95.3898% (0.56 2.37 9.11) = 99.099% kept HA PRO 31 - QG2 ILE 29 5.31 +/- 0.66 29.580% * 1.2308% (0.86 0.02 0.02) = 0.701% HA2 GLY 30 - HG12 ILE 29 6.51 +/- 0.55 12.936% * 0.5989% (0.42 0.02 9.11) = 0.149% HA PRO 31 - HG12 ILE 29 8.38 +/- 0.58 2.310% * 0.9175% (0.64 0.02 0.02) = 0.041% HA VAL 40 - QG2 ILE 29 9.36 +/- 1.06 1.034% * 0.4840% (0.34 0.02 0.02) = 0.010% HA VAL 40 - HG12 ILE 29 13.29 +/- 1.03 0.150% * 0.3608% (0.25 0.02 0.02) = 0.001% HA MET 118 - QG2 ILE 29 23.07 +/- 1.18 0.005% * 0.5833% (0.41 0.02 0.02) = 0.000% HA MET 118 - HG12 ILE 29 27.83 +/- 2.26 0.002% * 0.4349% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Peak 3817 (4.79, 2.06, 16.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3818 (9.24, 0.86, 17.86 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 3.65, residual support = 13.3: HN ILE 100 - QG2 ILE 100 2.49 +/- 0.68 100.000% *100.0000% (0.79 3.65 13.31) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3819 (8.17, 1.56, 18.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3820 (4.02, 1.43, 18.95 ppm): 5 chemical-shift based assignments, quality = 0.532, support = 2.77, residual support = 7.31: T HB THR 38 - QB ALA 37 5.17 +/- 0.60 83.163% * 98.2645% (0.53 2.77 7.32) = 99.932% kept HB THR 39 - QB ALA 37 7.08 +/- 0.77 16.482% * 0.3241% (0.24 0.02 0.02) = 0.065% T HA LYS+ 44 - QB ALA 37 13.98 +/- 0.52 0.233% * 0.7008% (0.53 0.02 0.02) = 0.002% HB3 SER 77 - QB ALA 37 22.34 +/- 3.29 0.030% * 0.5675% (0.43 0.02 0.02) = 0.000% HB3 SER 85 - QB ALA 37 21.53 +/- 5.31 0.092% * 0.1431% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 3821 (7.36, 1.14, 19.89 ppm): 1 chemical-shift based assignment, quality = 0.676, support = 0.02, residual support = 0.02: HE22 GLN 102 - QB ALA 33 14.94 +/- 1.84 100.000% *100.0000% (0.68 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 9.44 A, eliminated. Peak unassigned. Peak 3822 (4.12, 0.91, 20.89 ppm): 18 chemical-shift based assignments, quality = 0.294, support = 2.34, residual support = 11.4: O HA VAL 105 - QG2 VAL 105 2.66 +/- 0.44 74.822% * 49.5890% (0.37 2.96 14.44) = 79.072% kept HB2 SER 88 - QG2 VAL 87 3.90 +/- 0.97 22.533% * 43.5174% (0.23 4.26 26.90) = 20.897% HB THR 106 - QG2 VAL 105 4.82 +/- 0.42 2.563% * 0.5481% (0.61 0.02 20.62) = 0.030% HA VAL 105 - QG2 VAL 87 14.74 +/- 2.37 0.031% * 0.4455% (0.49 0.02 0.02) = 0.000% HB THR 106 - QG2 VAL 87 16.98 +/- 3.01 0.005% * 0.7281% (0.81 0.02 0.02) = 0.000% HA ALA 70 - QG2 VAL 105 13.45 +/- 3.17 0.019% * 0.1537% (0.17 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 VAL 87 19.97 +/- 5.53 0.007% * 0.3576% (0.40 0.02 0.02) = 0.000% HA ALA 70 - QG2 VAL 87 17.56 +/- 5.39 0.011% * 0.2042% (0.23 0.02 0.02) = 0.000% HA2 GLY 71 - QG2 VAL 105 16.17 +/- 2.78 0.003% * 0.2692% (0.30 0.02 0.02) = 0.000% HB2 SER 88 - QG2 VAL 105 16.29 +/- 2.09 0.004% * 0.1537% (0.17 0.02 0.02) = 0.000% T HA LYS+ 44 - QG2 VAL 105 18.99 +/- 2.68 0.001% * 0.3210% (0.36 0.02 0.02) = 0.000% T HA LYS+ 44 - QG2 VAL 87 21.16 +/- 2.05 0.000% * 0.4265% (0.47 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 105 23.16 +/- 2.90 0.000% * 0.4797% (0.53 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 87 24.57 +/- 2.80 0.000% * 0.6372% (0.71 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 105 25.19 +/- 3.78 0.000% * 0.3798% (0.42 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 87 29.93 +/- 3.45 0.000% * 0.7329% (0.81 0.02 0.02) = 0.000% HD2 PRO 59 - QG2 VAL 87 27.84 +/- 2.91 0.000% * 0.5046% (0.56 0.02 0.02) = 0.000% HA ARG+ 53 - QG2 VAL 105 29.96 +/- 3.18 0.000% * 0.5517% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3823 (7.39, 0.70, 21.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3824 (4.21, 0.70, 21.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3825 (4.38, 1.08, 21.52 ppm): 40 chemical-shift based assignments, quality = 0.194, support = 3.41, residual support = 19.4: O HA THR 95 - QG2 THR 95 2.63 +/- 0.27 82.722% * 89.4038% (0.19 3.41 19.43) = 99.951% kept HA THR 95 - QG2 THR 96 4.19 +/- 0.78 11.070% * 0.1481% (0.05 0.02 23.63) = 0.022% HA LYS+ 60 - QG2 THR 61 4.61 +/- 0.76 4.398% * 0.3460% (0.13 0.02 11.34) = 0.021% HA ASN 57 - QG2 THR 61 8.24 +/- 2.36 0.842% * 0.3875% (0.14 0.02 0.02) = 0.004% HA2 GLY 26 - QG2 THR 61 10.56 +/- 3.34 0.421% * 0.1622% (0.06 0.02 0.02) = 0.001% HA THR 24 - QG2 THR 61 11.70 +/- 3.94 0.346% * 0.0757% (0.03 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 95 11.52 +/- 2.38 0.075% * 0.2010% (0.07 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 95 13.25 +/- 2.21 0.016% * 0.6270% (0.23 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 61 13.25 +/- 2.27 0.016% * 0.4311% (0.16 0.02 0.02) = 0.000% HA THR 95 - QG2 THR 79 12.57 +/- 2.45 0.019% * 0.2237% (0.08 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 61 15.08 +/- 2.31 0.006% * 0.2968% (0.11 0.02 0.02) = 0.000% HA THR 24 - QG2 THR 79 19.31 +/- 7.09 0.025% * 0.0540% (0.02 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 96 14.39 +/- 1.88 0.006% * 0.1769% (0.07 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 95 17.04 +/- 2.18 0.002% * 0.6270% (0.23 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 95 16.99 +/- 2.19 0.002% * 0.4965% (0.18 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 61 17.59 +/- 2.53 0.002% * 0.3748% (0.14 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 79 16.58 +/- 2.17 0.002% * 0.2672% (0.10 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 96 13.25 +/- 1.64 0.008% * 0.0567% (0.02 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 79 20.62 +/- 6.04 0.004% * 0.1156% (0.04 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 79 23.14 +/- 5.81 0.001% * 0.2763% (0.10 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 79 17.88 +/- 3.17 0.003% * 0.0857% (0.03 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 96 15.52 +/- 1.71 0.003% * 0.0765% (0.03 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 79 21.13 +/- 3.59 0.001% * 0.2672% (0.10 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 96 16.76 +/- 0.75 0.001% * 0.1401% (0.05 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 79 22.60 +/- 4.41 0.001% * 0.2467% (0.09 0.02 0.02) = 0.000% HA2 GLY 26 - QG2 THR 95 19.39 +/- 1.61 0.001% * 0.2713% (0.10 0.02 0.02) = 0.000% T HA ALA 37 - QG2 THR 96 17.69 +/- 0.98 0.001% * 0.1769% (0.07 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 95 23.45 +/- 1.97 0.000% * 0.7212% (0.27 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 95 22.79 +/- 2.11 0.000% * 0.5788% (0.21 0.02 0.02) = 0.000% HA THR 95 - QG2 THR 61 21.17 +/- 2.22 0.000% * 0.3138% (0.12 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 95 23.67 +/- 2.11 0.000% * 0.6482% (0.24 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 96 20.17 +/- 1.87 0.001% * 0.2035% (0.08 0.02 0.02) = 0.000% HA LYS+ 60 - QG2 THR 96 19.86 +/- 2.60 0.001% * 0.1633% (0.06 0.02 0.02) = 0.000% HA THR 38 - QG2 THR 79 21.16 +/- 2.69 0.000% * 0.2116% (0.08 0.02 0.02) = 0.000% HA ASN 57 - QG2 THR 96 20.11 +/- 1.82 0.001% * 0.1829% (0.07 0.02 0.02) = 0.000% HA THR 24 - QG2 THR 96 15.55 +/- 1.67 0.003% * 0.0357% (0.01 0.02 0.02) = 0.000% HA TRP 51 - QG2 THR 79 25.59 +/- 5.19 0.000% * 0.3074% (0.11 0.02 0.02) = 0.000% HA THR 24 - QG2 THR 95 19.77 +/- 1.82 0.001% * 0.1266% (0.05 0.02 0.02) = 0.000% HA SER 88 - QG2 THR 61 29.72 +/- 2.85 0.000% * 0.3748% (0.14 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 THR 61 30.24 +/- 2.96 0.000% * 0.1201% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3826 (4.87, 1.08, 21.52 ppm): 12 chemical-shift based assignments, quality = 0.0346, support = 1.87, residual support = 15.0: O HA THR 96 - QG2 THR 96 2.98 +/- 0.30 76.468% * 18.4740% (0.05 2.97 23.79) = 63.039% kept HA THR 96 - QG2 THR 95 4.59 +/- 0.78 10.462% * 78.9504% (0.19 3.58 23.63) = 36.859% HA ILE 19 - QG2 THR 96 4.74 +/- 1.09 11.683% * 0.1488% (0.07 0.02 0.02) = 0.078% HA SER 69 - QG2 THR 95 9.94 +/- 2.86 0.843% * 0.3933% (0.17 0.02 0.02) = 0.015% HA ILE 19 - QG2 THR 95 7.91 +/- 1.14 0.330% * 0.5274% (0.23 0.02 0.02) = 0.008% HA SER 69 - QG2 THR 96 9.13 +/- 0.99 0.138% * 0.1110% (0.05 0.02 0.02) = 0.001% HA SER 69 - QG2 THR 61 13.73 +/- 2.46 0.024% * 0.2351% (0.10 0.02 0.02) = 0.000% HA SER 69 - QG2 THR 79 13.16 +/- 1.95 0.019% * 0.1676% (0.07 0.02 0.02) = 0.000% HA ILE 19 - QG2 THR 79 14.38 +/- 2.42 0.014% * 0.2248% (0.10 0.02 0.02) = 0.000% HA THR 96 - QG2 THR 79 13.38 +/- 1.16 0.012% * 0.1882% (0.08 0.02 0.02) = 0.000% HA ILE 19 - QG2 THR 61 16.16 +/- 2.22 0.006% * 0.3153% (0.14 0.02 0.02) = 0.000% HA THR 96 - QG2 THR 61 19.17 +/- 2.38 0.002% * 0.2639% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3828 (5.36, 1.38, 22.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3829 (4.74, 1.10, 22.26 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA MET 118 - QG2 THR 79 17.30 +/- 4.38 36.750% * 27.6340% (0.13 0.02 0.02) = 41.408% HA VAL 40 - QG2 THR 79 17.03 +/- 2.21 21.650% * 23.9705% (0.11 0.02 0.02) = 21.159% HA2 GLY 30 - QG2 THR 79 17.80 +/- 3.80 27.037% * 17.0995% (0.08 0.02 0.02) = 18.850% HA PRO 31 - QG2 THR 79 18.34 +/- 2.67 14.563% * 31.2960% (0.15 0.02 0.02) = 18.583% Peak unassigned. Peak 3830 (3.47, -0.11, 21.88 ppm): 6 chemical-shift based assignments, quality = 0.963, support = 2.08, residual support = 5.66: HD3 PRO 31 - QD1 LEU 43 5.20 +/- 0.41 76.022% * 97.6296% (0.96 2.08 5.66) = 99.869% kept HA1 GLY 71 - QD1 LEU 43 9.05 +/- 1.53 6.478% * 0.9446% (0.97 0.02 0.02) = 0.082% HA1 GLY 30 - QD1 LEU 43 6.83 +/- 0.37 14.910% * 0.1874% (0.19 0.02 0.02) = 0.038% HA ILE 48 - QD1 LEU 43 10.35 +/- 0.55 1.331% * 0.2517% (0.26 0.02 0.02) = 0.005% HA VAL 80 - QD1 LEU 43 14.20 +/- 2.48 0.384% * 0.7235% (0.74 0.02 0.02) = 0.004% HA VAL 62 - QD1 LEU 43 11.14 +/- 0.60 0.874% * 0.2632% (0.27 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 1 structures by 0.03 A, kept. Peak 3831 (2.59, -0.11, 21.88 ppm): 5 chemical-shift based assignments, quality = 0.734, support = 0.0174, residual support = 1.8: HB2 PHE 34 - QD1 LEU 43 5.69 +/- 0.84 84.688% * 27.1565% (0.84 0.02 2.07) = 86.978% kept HB3 ASP- 36 - QD1 LEU 43 8.74 +/- 1.14 9.242% * 30.4080% (0.94 0.02 0.02) = 10.628% HA1 GLY 58 - QD1 LEU 43 11.96 +/- 0.52 1.179% * 30.7571% (0.96 0.02 0.02) = 1.372% HE2 LYS+ 20 - QD1 LEU 43 10.44 +/- 1.23 4.600% * 5.4828% (0.17 0.02 0.02) = 0.954% HB2 ASP- 25 - QD1 LEU 43 15.24 +/- 0.77 0.291% * 6.1956% (0.19 0.02 0.02) = 0.068% Distance limit 5.50 A violated in 11 structures by 0.45 A, eliminated. Peak unassigned. Peak 3832 (2.44, 0.39, 21.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3833 (8.22, 0.68, 21.70 ppm): 10 chemical-shift based assignments, quality = 0.951, support = 3.64, residual support = 18.4: HN VAL 94 - QG2 VAL 94 3.17 +/- 0.54 92.497% * 97.4724% (0.95 3.64 18.41) = 99.977% kept HN VAL 105 - QG2 VAL 94 7.13 +/- 1.47 2.072% * 0.5345% (0.95 0.02 0.02) = 0.012% HN LYS+ 117 - QG2 VAL 94 7.24 +/- 1.27 2.579% * 0.2607% (0.46 0.02 0.02) = 0.007% HN ASN 119 - QG2 VAL 94 8.43 +/- 1.96 2.445% * 0.0938% (0.17 0.02 0.02) = 0.003% HN LYS+ 81 - QG2 VAL 94 10.44 +/- 2.03 0.237% * 0.2010% (0.36 0.02 0.02) = 0.001% HN ALA 33 - QG2 VAL 94 11.30 +/- 1.56 0.151% * 0.1489% (0.26 0.02 0.02) = 0.000% HN LEU 67 - QG2 VAL 94 14.98 +/- 1.36 0.013% * 0.2010% (0.36 0.02 0.02) = 0.000% HN GLU- 45 - QG2 VAL 94 18.88 +/- 0.92 0.003% * 0.4804% (0.85 0.02 0.02) = 0.000% HN SER 49 - QG2 VAL 94 20.84 +/- 0.93 0.002% * 0.3465% (0.62 0.02 0.02) = 0.000% HN GLY 58 - QG2 VAL 94 23.37 +/- 1.01 0.001% * 0.2607% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3834 (4.26, 0.70, 21.72 ppm): 15 chemical-shift based assignments, quality = 0.589, support = 1.31, residual support = 4.06: HA2 GLY 114 - QG2 VAL 94 3.13 +/- 1.07 67.524% * 87.8102% (0.59 1.32 4.08) = 99.516% kept HA SER 85 - QG2 VAL 94 4.71 +/- 1.26 22.092% * 1.0221% (0.45 0.02 0.38) = 0.379% HA ARG+ 84 - QG2 VAL 94 7.15 +/- 1.59 3.931% * 1.1914% (0.53 0.02 0.02) = 0.079% HA GLU- 18 - QG2 VAL 94 5.83 +/- 0.82 6.047% * 0.2014% (0.09 0.02 0.43) = 0.020% HA ALA 91 - QG2 VAL 94 9.14 +/- 0.58 0.167% * 0.9626% (0.43 0.02 0.43) = 0.003% HA GLU- 75 - QG2 VAL 94 12.82 +/- 2.23 0.061% * 1.4748% (0.65 0.02 0.02) = 0.002% HA THR 106 - QG2 VAL 94 10.30 +/- 1.69 0.151% * 0.3313% (0.15 0.02 0.02) = 0.001% HA LYS+ 108 - QG2 VAL 94 13.06 +/- 1.81 0.020% * 0.9626% (0.43 0.02 0.02) = 0.000% HA VAL 65 - QG2 VAL 94 18.70 +/- 2.22 0.004% * 1.1371% (0.50 0.02 0.02) = 0.000% HD3 PRO 59 - QG2 VAL 94 23.93 +/- 1.92 0.001% * 1.0221% (0.45 0.02 0.02) = 0.000% HA GLU- 56 - QG2 VAL 94 24.52 +/- 1.17 0.000% * 1.4360% (0.64 0.02 0.02) = 0.000% HA PRO 59 - QG2 VAL 94 24.50 +/- 1.85 0.001% * 0.9025% (0.40 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 94 26.60 +/- 1.49 0.000% * 1.0221% (0.45 0.02 0.02) = 0.000% HA SER 49 - QG2 VAL 94 22.70 +/- 0.94 0.001% * 0.2296% (0.10 0.02 0.02) = 0.000% HA GLU- 54 - QG2 VAL 94 26.96 +/- 1.01 0.000% * 0.2945% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3835 (4.80, 0.92, 21.14 ppm): 10 chemical-shift based assignments, quality = 0.511, support = 0.684, residual support = 1.35: HA GLU- 107 - QG2 VAL 105 4.55 +/- 0.34 71.064% * 88.0268% (0.51 0.69 1.35) = 99.508% kept HA PRO 116 - QG2 VAL 87 6.98 +/- 1.47 12.078% * 1.0081% (0.20 0.02 0.02) = 0.194% HA MET 97 - QG2 VAL 105 10.12 +/- 2.96 5.235% * 1.3750% (0.28 0.02 0.02) = 0.114% HA LYS+ 113 - QG2 VAL 105 8.83 +/- 1.93 2.452% * 1.7364% (0.35 0.02 0.02) = 0.068% HA ASP- 115 - QG2 VAL 87 8.65 +/- 1.93 3.942% * 0.6580% (0.13 0.02 0.02) = 0.041% HA ASP- 115 - QG2 VAL 105 10.78 +/- 3.02 2.975% * 0.6828% (0.14 0.02 0.02) = 0.032% HA PRO 116 - QG2 VAL 105 11.64 +/- 2.76 1.657% * 1.0462% (0.21 0.02 0.02) = 0.028% HA LYS+ 113 - QG2 VAL 87 11.76 +/- 1.85 0.368% * 1.6732% (0.34 0.02 0.02) = 0.010% HA MET 97 - QG2 VAL 87 13.65 +/- 2.28 0.202% * 1.3250% (0.27 0.02 0.02) = 0.004% HA GLU- 107 - QG2 VAL 87 18.72 +/- 2.62 0.028% * 2.4686% (0.49 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3836 (7.99, 1.42, 21.50 ppm): 4 chemical-shift based assignments, quality = 0.623, support = 2.13, residual support = 3.81: HN LEU 43 - QG2 THR 38 4.63 +/- 0.43 99.852% * 98.6113% (0.62 2.13 3.81) = 100.000% kept HN SER 27 - QG2 THR 38 15.07 +/- 0.68 0.099% * 0.3103% (0.21 0.02 0.02) = 0.000% HN LYS+ 111 - QG2 THR 38 18.93 +/- 3.20 0.042% * 0.3103% (0.21 0.02 0.02) = 0.000% HN MET 126 - QG2 THR 38 26.41 +/- 3.63 0.007% * 0.7682% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 3837 (7.87, 1.42, 21.50 ppm): 4 chemical-shift based assignments, quality = 0.651, support = 3.43, residual support = 20.2: HN THR 38 - QG2 THR 38 3.32 +/- 0.58 97.863% * 98.6580% (0.65 3.43 20.25) = 99.993% kept HN LYS+ 44 - QG2 THR 38 6.70 +/- 0.39 2.135% * 0.3138% (0.35 0.02 0.02) = 0.007% HN LEU 90 - QG2 THR 38 24.32 +/- 3.14 0.001% * 0.4331% (0.49 0.02 0.02) = 0.000% HD22 ASN 89 - QG2 THR 38 26.26 +/- 4.51 0.001% * 0.5951% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3838 (7.73, 1.42, 21.50 ppm): 4 chemical-shift based assignments, quality = 0.672, support = 2.66, residual support = 2.43: HN ALA 42 - QG2 THR 38 4.81 +/- 0.52 67.049% * 99.4395% (0.67 2.67 2.43) = 99.908% kept HN ALA 37 - QG2 THR 38 5.55 +/- 0.58 32.937% * 0.1863% (0.17 0.02 7.32) = 0.092% HN VAL 125 - QG2 THR 38 23.68 +/- 3.58 0.008% * 0.2078% (0.19 0.02 0.02) = 0.000% HN SER 124 - QG2 THR 38 23.71 +/- 2.47 0.006% * 0.1664% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 3839 (8.36, 1.32, 21.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3840 (8.24, 1.32, 21.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3841 (8.23, 1.11, 21.74 ppm): 36 chemical-shift based assignments, quality = 0.474, support = 2.41, residual support = 6.18: HN LYS+ 81 - QG2 THR 79 4.25 +/- 0.43 35.971% * 79.2263% (0.48 2.44 6.25) = 98.918% kept HN GLY 58 - QG2 THR 61 7.14 +/- 1.84 9.073% * 1.1738% (0.87 0.02 1.25) = 0.370% HN VAL 105 - QG2 THR 95 5.64 +/- 2.13 25.316% * 0.3113% (0.23 0.02 0.66) = 0.274% HN VAL 94 - QG2 THR 95 5.58 +/- 0.96 11.280% * 0.3306% (0.24 0.02 13.32) = 0.129% HN VAL 94 - QG2 THR 96 7.21 +/- 1.17 3.054% * 0.7629% (0.56 0.02 18.14) = 0.081% HN VAL 105 - QG2 THR 96 7.10 +/- 1.53 2.891% * 0.7184% (0.53 0.02 0.02) = 0.072% HN SER 49 - QG2 THR 61 9.28 +/- 1.64 0.622% * 1.2381% (0.91 0.02 0.02) = 0.027% HN ASP- 115 - QG2 THR 95 7.94 +/- 2.01 5.025% * 0.1200% (0.09 0.02 0.02) = 0.021% HN GLU- 45 - QG2 THR 61 7.95 +/- 1.30 1.066% * 0.5101% (0.38 0.02 0.02) = 0.019% HN LYS+ 81 - QG2 THR 96 10.25 +/- 2.14 0.526% * 0.9633% (0.71 0.02 0.02) = 0.018% HN LEU 67 - QG2 THR 61 9.63 +/- 1.40 0.414% * 1.0764% (0.79 0.02 0.02) = 0.015% HN LYS+ 81 - QG2 THR 95 10.45 +/- 3.26 0.772% * 0.4174% (0.31 0.02 0.02) = 0.011% HN ASP- 115 - QG2 THR 96 8.72 +/- 1.43 0.927% * 0.2769% (0.20 0.02 0.02) = 0.009% HN THR 106 - QG2 THR 95 8.13 +/- 1.90 1.523% * 0.1485% (0.11 0.02 0.02) = 0.008% HN LEU 67 - QG2 THR 79 13.23 +/- 3.25 0.348% * 0.6496% (0.48 0.02 0.02) = 0.008% HN LEU 67 - QG2 THR 96 10.42 +/- 1.61 0.219% * 0.9633% (0.71 0.02 0.02) = 0.007% HN THR 106 - QG2 THR 96 9.61 +/- 1.75 0.486% * 0.3428% (0.25 0.02 0.02) = 0.006% HN VAL 105 - QG2 THR 79 13.26 +/- 3.11 0.134% * 0.4844% (0.36 0.02 0.02) = 0.002% HN LEU 67 - QG2 THR 95 13.02 +/- 2.17 0.118% * 0.4174% (0.31 0.02 0.02) = 0.002% HN VAL 94 - QG2 THR 79 13.52 +/- 3.08 0.091% * 0.5144% (0.38 0.02 0.02) = 0.002% HN SER 49 - QG2 THR 96 16.77 +/- 1.26 0.010% * 1.1081% (0.82 0.02 0.02) = 0.000% HN GLU- 45 - QG2 THR 96 14.57 +/- 1.16 0.023% * 0.4566% (0.34 0.02 0.02) = 0.000% HN THR 106 - QG2 THR 79 16.03 +/- 3.19 0.034% * 0.2311% (0.17 0.02 0.02) = 0.000% HN GLY 58 - QG2 THR 79 22.32 +/- 5.61 0.009% * 0.7084% (0.52 0.02 0.02) = 0.000% HN GLY 58 - QG2 THR 96 18.94 +/- 1.65 0.005% * 1.0506% (0.77 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 THR 61 21.14 +/- 3.09 0.005% * 1.0764% (0.79 0.02 0.02) = 0.000% HN SER 49 - QG2 THR 79 21.83 +/- 4.06 0.005% * 0.7472% (0.55 0.02 0.02) = 0.000% HN GLU- 45 - QG2 THR 79 18.94 +/- 3.25 0.013% * 0.3079% (0.23 0.02 0.02) = 0.000% HN GLU- 45 - QG2 THR 95 17.05 +/- 1.90 0.014% * 0.1978% (0.15 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 79 15.87 +/- 1.59 0.015% * 0.1867% (0.14 0.02 0.02) = 0.000% HN SER 49 - QG2 THR 95 19.67 +/- 1.77 0.005% * 0.4802% (0.35 0.02 0.02) = 0.000% HN VAL 105 - QG2 THR 61 22.24 +/- 3.09 0.002% * 0.8027% (0.59 0.02 0.02) = 0.000% HN GLY 58 - QG2 THR 95 22.40 +/- 1.97 0.002% * 0.4552% (0.34 0.02 0.02) = 0.000% HN VAL 94 - QG2 THR 61 24.50 +/- 2.25 0.001% * 0.8524% (0.63 0.02 0.02) = 0.000% HN THR 106 - QG2 THR 61 24.10 +/- 3.89 0.001% * 0.3830% (0.28 0.02 0.02) = 0.000% HN ASP- 115 - QG2 THR 61 25.56 +/- 2.32 0.001% * 0.3094% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3842 (7.83, 1.11, 21.74 ppm): 12 chemical-shift based assignments, quality = 0.913, support = 2.86, residual support = 6.38: HN LYS+ 63 - QG2 THR 61 3.56 +/- 1.03 95.952% * 97.2414% (0.91 2.86 6.38) = 99.996% kept HN ALA 93 - QG2 THR 95 7.87 +/- 1.15 3.138% * 0.0589% (0.08 0.02 0.02) = 0.002% HN LYS+ 55 - QG2 THR 61 11.72 +/- 2.44 0.243% * 0.3590% (0.48 0.02 0.02) = 0.001% HN ALA 93 - QG2 THR 96 10.50 +/- 1.08 0.412% * 0.1359% (0.18 0.02 0.02) = 0.001% HN LYS+ 63 - QG2 THR 79 18.45 +/- 5.08 0.052% * 0.4108% (0.55 0.02 0.02) = 0.000% HN LYS+ 63 - QG2 THR 96 16.36 +/- 2.12 0.029% * 0.6093% (0.82 0.02 0.02) = 0.000% HN ALA 93 - QG2 THR 79 14.62 +/- 3.75 0.147% * 0.0917% (0.12 0.02 0.02) = 0.000% HN LYS+ 63 - QG2 THR 95 19.55 +/- 2.13 0.013% * 0.2640% (0.35 0.02 0.02) = 0.000% HN LYS+ 55 - QG2 THR 79 25.85 +/- 6.07 0.007% * 0.2166% (0.29 0.02 0.02) = 0.000% HN LYS+ 55 - QG2 THR 96 21.71 +/- 1.59 0.004% * 0.3213% (0.43 0.02 0.02) = 0.000% HN LYS+ 55 - QG2 THR 95 25.42 +/- 1.84 0.002% * 0.1392% (0.19 0.02 0.02) = 0.000% HN ALA 93 - QG2 THR 61 27.41 +/- 2.26 0.001% * 0.1519% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3843 (8.33, 0.59, 22.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3844 (-0.03, -0.02, 22.27 ppm): 1 diagonal assignment: QD1 LEU 74 - QD1 LEU 74 (0.03) kept Peak 3845 (-0.11, 1.42, 21.48 ppm): 1 chemical-shift based assignment, quality = 0.708, support = 0.976, residual support = 3.81: T QD1 LEU 43 - QG2 THR 38 2.97 +/- 0.88 100.000% *100.0000% (0.71 0.98 3.81) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3846 (2.23, 1.32, 21.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3847 (1.67, 1.08, 21.47 ppm): 15 chemical-shift based assignments, quality = 0.0318, support = 0.965, residual support = 2.51: T HB3 MET 97 - QG2 THR 96 4.92 +/- 0.85 55.936% * 58.8352% (0.03 1.01 2.62) = 95.646% kept HG3 ARG+ 84 - QG2 THR 95 7.95 +/- 2.63 15.281% * 5.3231% (0.15 0.02 0.02) = 2.364% T HB3 MET 97 - QG2 THR 95 7.15 +/- 1.14 9.069% * 3.8654% (0.11 0.02 0.02) = 1.019% HG3 ARG+ 84 - QG2 THR 96 7.70 +/- 2.26 13.918% * 1.6069% (0.05 0.02 0.02) = 0.650% HB3 ARG+ 22 - QG2 THR 61 12.55 +/- 3.67 3.530% * 2.0454% (0.06 0.02 0.02) = 0.210% HD3 LYS+ 55 - QG2 THR 61 12.57 +/- 2.21 0.708% * 2.0454% (0.06 0.02 0.02) = 0.042% HB3 ARG+ 22 - QG2 THR 96 10.09 +/- 1.99 1.236% * 1.0122% (0.03 0.02 0.02) = 0.036% HB3 MET 126 - QG2 THR 95 17.19 +/- 2.97 0.069% * 6.2467% (0.18 0.02 0.02) = 0.013% HB3 ARG+ 22 - QG2 THR 95 14.52 +/- 1.91 0.120% * 3.3529% (0.10 0.02 0.02) = 0.012% T HB3 MET 97 - QG2 THR 61 16.16 +/- 2.48 0.085% * 2.3580% (0.07 0.02 0.02) = 0.006% HB3 MET 126 - QG2 THR 96 19.85 +/- 3.19 0.026% * 1.8857% (0.05 0.02 0.02) = 0.001% HG3 ARG+ 84 - QG2 THR 61 21.03 +/- 2.37 0.013% * 3.2473% (0.09 0.02 0.02) = 0.001% HB3 MET 126 - QG2 THR 61 31.50 +/- 6.47 0.003% * 3.8107% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 55 - QG2 THR 95 27.40 +/- 2.44 0.002% * 3.3529% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 55 - QG2 THR 96 23.70 +/- 2.32 0.004% * 1.0122% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.12 A, kept. Not enough quality. Peak unassigned. Peak 3848 (1.83, 0.82, 21.38 ppm): 9 chemical-shift based assignments, quality = 0.714, support = 1.95, residual support = 2.97: HG3 PRO 112 - QG1 VAL 94 4.17 +/- 1.12 79.692% * 94.5620% (0.72 1.95 2.97) = 99.878% kept HB2 PRO 104 - QG1 VAL 94 6.26 +/- 1.49 18.180% * 0.4215% (0.31 0.02 0.02) = 0.102% HD3 LYS+ 117 - QG1 VAL 94 9.20 +/- 1.80 1.847% * 0.7445% (0.55 0.02 0.02) = 0.018% HB2 GLU- 109 - QG1 VAL 94 12.07 +/- 2.01 0.198% * 0.4215% (0.31 0.02 0.02) = 0.001% HB2 LYS+ 66 - QG1 VAL 94 16.73 +/- 1.74 0.034% * 0.8564% (0.63 0.02 0.02) = 0.000% T HB3 LYS+ 72 - QG1 VAL 94 16.40 +/- 1.58 0.029% * 0.4597% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 72 - QG1 VAL 94 18.37 +/- 2.05 0.016% * 0.5394% (0.40 0.02 0.02) = 0.000% HB2 PRO 59 - QG1 VAL 94 27.19 +/- 2.44 0.001% * 1.0253% (0.76 0.02 0.02) = 0.000% HB3 PRO 59 - QG1 VAL 94 27.37 +/- 2.54 0.001% * 0.9699% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.12 A, kept. Peak 3849 (1.99, 0.82, 21.38 ppm): 11 chemical-shift based assignments, quality = 0.486, support = 1.74, residual support = 3.22: HG2 PRO 86 - QG1 VAL 94 3.52 +/- 1.21 44.823% * 93.3340% (0.49 1.75 3.24) = 99.390% kept HG2 PRO 116 - QG1 VAL 94 4.76 +/- 1.69 20.780% * 0.4119% (0.19 0.02 0.02) = 0.203% HG3 PRO 104 - QG1 VAL 94 6.66 +/- 1.55 6.715% * 0.8040% (0.37 0.02 0.02) = 0.128% HB3 PRO 112 - QG1 VAL 94 5.05 +/- 1.56 13.840% * 0.3678% (0.17 0.02 2.97) = 0.121% T HB VAL 105 - QG1 VAL 94 7.67 +/- 1.97 4.092% * 0.8691% (0.40 0.02 0.02) = 0.084% HB2 PRO 112 - QG1 VAL 94 5.07 +/- 1.53 9.117% * 0.2893% (0.13 0.02 2.97) = 0.063% HB2 GLU- 18 - QG1 VAL 94 8.54 +/- 1.22 0.506% * 0.7406% (0.34 0.02 0.43) = 0.009% HB3 GLU- 75 - QG1 VAL 94 13.19 +/- 2.07 0.101% * 0.3218% (0.15 0.02 0.02) = 0.001% HB2 LYS+ 108 - QG1 VAL 94 13.43 +/- 1.65 0.017% * 1.5626% (0.72 0.02 0.02) = 0.001% HB VAL 73 - QG1 VAL 94 16.61 +/- 2.41 0.007% * 0.6791% (0.31 0.02 0.02) = 0.000% HG2 GLU- 64 - QG1 VAL 94 21.78 +/- 2.54 0.001% * 0.6199% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3850 (4.01, 0.82, 21.38 ppm): 6 chemical-shift based assignments, quality = 0.168, support = 0.0144, residual support = 0.0144: HA1 GLY 92 - QG1 VAL 94 4.81 +/- 1.04 72.167% * 7.7452% (0.23 0.02 0.02) = 71.948% kept HB THR 95 - QG1 VAL 94 5.84 +/- 0.65 27.660% * 7.7452% (0.23 0.02 13.32) = 27.577% HB3 SER 77 - QG1 VAL 94 15.75 +/- 1.94 0.104% * 21.4940% (0.65 0.02 0.02) = 0.289% HA LYS+ 44 - QG1 VAL 94 18.44 +/- 1.21 0.026% * 24.6602% (0.74 0.02 0.02) = 0.081% HB THR 38 - QG1 VAL 94 19.54 +/- 2.65 0.031% * 19.1776% (0.58 0.02 0.02) = 0.077% HB THR 39 - QG1 VAL 94 21.65 +/- 2.09 0.011% * 19.1776% (0.58 0.02 0.02) = 0.027% Distance limit 5.50 A violated in 3 structures by 0.19 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3851 (3.89, 0.92, 21.03 ppm): 20 chemical-shift based assignments, quality = 0.197, support = 3.76, residual support = 28.3: O HA VAL 87 - QG2 VAL 87 2.74 +/- 0.44 85.968% * 84.0147% (0.20 3.77 28.40) = 99.838% kept HD2 PRO 86 - QG2 VAL 87 5.60 +/- 1.13 3.840% * 1.5164% (0.67 0.02 7.46) = 0.080% HB3 SER 88 - QG2 VAL 87 5.02 +/- 0.85 6.551% * 0.3172% (0.14 0.02 26.90) = 0.029% HB2 SER 85 - QG2 VAL 87 6.20 +/- 1.46 2.235% * 0.9076% (0.40 0.02 0.02) = 0.028% HD2 PRO 116 - QG2 VAL 87 7.70 +/- 1.68 0.879% * 1.4376% (0.64 0.02 0.02) = 0.017% HD2 PRO 116 - QG2 VAL 105 10.86 +/- 3.11 0.156% * 1.2272% (0.54 0.02 0.02) = 0.003% T HA VAL 125 - QG2 VAL 105 12.43 +/- 2.58 0.141% * 1.1430% (0.51 0.02 0.02) = 0.002% HD2 PRO 86 - QG2 VAL 105 11.52 +/- 2.08 0.080% * 1.2944% (0.57 0.02 0.02) = 0.001% HB2 SER 85 - QG2 VAL 105 12.02 +/- 2.51 0.065% * 0.7747% (0.34 0.02 0.02) = 0.001% T HB2 SER 77 - QG2 VAL 105 14.66 +/- 2.35 0.035% * 0.5626% (0.25 0.02 0.02) = 0.000% T HA VAL 125 - QG2 VAL 87 20.07 +/- 3.96 0.008% * 1.3390% (0.59 0.02 0.02) = 0.000% T HB3 SER 77 - QG2 VAL 105 14.69 +/- 2.32 0.019% * 0.4130% (0.18 0.02 0.02) = 0.000% HA VAL 87 - QG2 VAL 105 14.93 +/- 2.27 0.011% * 0.3805% (0.17 0.02 0.02) = 0.000% T HA LYS+ 44 - QG2 VAL 105 18.99 +/- 2.68 0.002% * 1.0291% (0.46 0.02 0.02) = 0.000% HB3 SER 88 - QG2 VAL 105 16.44 +/- 2.40 0.005% * 0.2708% (0.12 0.02 0.02) = 0.000% T HB2 SER 77 - QG2 VAL 87 18.41 +/- 2.25 0.002% * 0.6590% (0.29 0.02 0.02) = 0.000% T HB3 SER 77 - QG2 VAL 87 17.99 +/- 2.41 0.002% * 0.4838% (0.21 0.02 0.02) = 0.000% T HA LYS+ 44 - QG2 VAL 87 21.16 +/- 2.05 0.001% * 1.2056% (0.53 0.02 0.02) = 0.000% T HA ILE 48 - QG2 VAL 105 23.04 +/- 2.87 0.000% * 0.4714% (0.21 0.02 0.02) = 0.000% T HA ILE 48 - QG2 VAL 87 24.04 +/- 2.37 0.000% * 0.5523% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3852 (1.86, 0.68, 21.81 ppm): 8 chemical-shift based assignments, quality = 0.356, support = 1.64, residual support = 2.95: HG3 PRO 112 - QG2 VAL 94 3.52 +/- 1.36 77.738% * 89.8935% (0.36 1.65 2.97) = 99.350% kept HB2 PRO 104 - QG2 VAL 94 5.78 +/- 1.43 15.625% * 2.5079% (0.83 0.02 0.02) = 0.557% HB3 ARG+ 84 - QG2 VAL 94 8.24 +/- 1.74 5.600% * 0.9950% (0.33 0.02 0.02) = 0.079% HG3 LYS+ 120 - QG2 VAL 94 9.39 +/- 2.35 0.978% * 0.9043% (0.30 0.02 0.02) = 0.013% HB3 LYS+ 72 - QG2 VAL 94 14.82 +/- 1.41 0.022% * 2.4473% (0.81 0.02 0.02) = 0.001% HB2 LYS+ 66 - QG2 VAL 94 14.93 +/- 2.04 0.035% * 1.5010% (0.49 0.02 0.02) = 0.001% HB3 PRO 59 - QG2 VAL 94 25.55 +/- 2.41 0.001% * 1.0899% (0.36 0.02 0.02) = 0.000% HB2 PRO 59 - QG2 VAL 94 25.38 +/- 2.30 0.001% * 0.6611% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.06 A, kept. Peak 3853 (1.36, 0.68, 21.81 ppm): 8 chemical-shift based assignments, quality = 0.459, support = 2.49, residual support = 3.95: HB2 LEU 17 - QG2 VAL 94 2.74 +/- 0.97 98.014% * 92.3036% (0.46 2.49 3.95) = 99.970% kept QB ALA 91 - QG2 VAL 94 6.92 +/- 1.13 1.407% * 1.3817% (0.86 0.02 0.43) = 0.021% HB3 LYS+ 20 - QG2 VAL 94 9.80 +/- 0.89 0.255% * 1.3334% (0.83 0.02 0.02) = 0.004% HG13 ILE 19 - QG2 VAL 94 9.66 +/- 0.81 0.175% * 1.3817% (0.86 0.02 0.02) = 0.003% HG3 ARG+ 22 - QG2 VAL 94 14.67 +/- 1.81 0.046% * 1.3971% (0.87 0.02 0.02) = 0.001% HG LEU 74 - QG2 VAL 94 12.33 +/- 1.49 0.054% * 0.7679% (0.48 0.02 0.02) = 0.000% HG2 LYS+ 78 - QG2 VAL 94 13.17 +/- 2.18 0.042% * 0.8550% (0.53 0.02 0.02) = 0.000% QG2 THR 39 - QG2 VAL 94 17.03 +/- 1.68 0.006% * 0.5795% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3854 (1.98, 0.68, 21.81 ppm): 11 chemical-shift based assignments, quality = 0.354, support = 1.27, residual support = 3.2: HG2 PRO 86 - QG2 VAL 94 4.27 +/- 0.72 50.701% * 87.1399% (0.36 1.29 3.24) = 98.753% kept HG3 PRO 104 - QG2 VAL 94 6.13 +/- 1.52 12.705% * 2.3862% (0.63 0.02 0.02) = 0.678% HG3 PRO 116 - QG2 VAL 94 5.53 +/- 1.06 18.082% * 0.5070% (0.13 0.02 0.02) = 0.205% HB VAL 105 - QG2 VAL 94 7.56 +/- 1.98 6.799% * 1.0143% (0.27 0.02 0.02) = 0.154% HB2 GLU- 18 - QG2 VAL 94 6.73 +/- 0.98 7.282% * 0.8194% (0.22 0.02 0.43) = 0.133% HB VAL 122 - QG2 VAL 94 8.71 +/- 2.74 3.857% * 0.7316% (0.19 0.02 0.02) = 0.063% HB3 GLU- 109 - QG2 VAL 94 11.54 +/- 1.72 0.268% * 0.8194% (0.22 0.02 0.02) = 0.005% HB2 LYS+ 108 - QG2 VAL 94 13.66 +/- 1.40 0.063% * 3.2788% (0.87 0.02 0.02) = 0.005% HB3 GLU- 75 - QG2 VAL 94 12.11 +/- 2.15 0.203% * 0.5272% (0.14 0.02 0.02) = 0.002% HB VAL 73 - QG2 VAL 94 15.44 +/- 2.16 0.033% * 2.1258% (0.56 0.02 0.02) = 0.002% HG2 GLU- 64 - QG2 VAL 94 20.04 +/- 2.53 0.007% * 0.6503% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3855 (1.45, 0.70, 21.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3856 (8.18, 0.73, 22.10 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN LYS+ 117 - QG2 VAL 94 7.24 +/- 1.27 58.445% * 18.4665% (0.02 0.02 0.02) = 46.314% HN ASN 119 - QG2 VAL 94 8.43 +/- 1.96 31.144% * 31.4781% (0.03 0.02 0.02) = 42.070% HN ALA 33 - QG2 VAL 94 11.30 +/- 1.56 9.839% * 26.8238% (0.02 0.02 0.02) = 11.326% HN SER 41 - QG2 VAL 94 18.60 +/- 1.30 0.297% * 17.0846% (0.02 0.02 0.02) = 0.218% HN GLU- 45 - QG2 VAL 94 18.88 +/- 0.92 0.274% * 6.1470% (0.01 0.02 0.02) = 0.072% Peak unassigned. Peak 3857 (8.73, 0.73, 22.10 ppm): 4 chemical-shift based assignments, quality = 0.0237, support = 0.0189, residual support = 0.0189: HN ILE 101 - QG2 VAL 94 10.86 +/- 1.94 88.963% * 36.0745% (0.03 0.02 0.02) = 94.256% kept HN VAL 40 - QG2 VAL 94 17.90 +/- 1.43 7.383% * 20.1981% (0.01 0.02 0.02) = 4.380% HN GLU- 56 - QG2 VAL 94 25.49 +/- 1.26 0.767% * 37.6303% (0.03 0.02 0.02) = 0.848% HN VAL 62 - QG2 VAL 94 20.33 +/- 1.89 2.887% * 6.0971% (0.00 0.02 0.02) = 0.517% Distance limit 5.50 A violated in 20 structures by 5.36 A, eliminated. Peak unassigned. Peak 3858 (4.27, 0.68, 21.70 ppm): 13 chemical-shift based assignments, quality = 0.533, support = 1.3, residual support = 4.03: HA2 GLY 114 - QG2 VAL 94 3.13 +/- 1.07 71.409% * 80.7137% (0.54 1.32 4.08) = 98.981% kept HA SER 85 - QG2 VAL 94 4.71 +/- 1.26 23.617% * 2.0908% (0.92 0.02 0.38) = 0.848% HA ARG+ 84 - QG2 VAL 94 7.15 +/- 1.59 4.089% * 2.1617% (0.95 0.02 0.02) = 0.152% HA ALA 91 - QG2 VAL 94 9.14 +/- 0.58 0.218% * 2.0494% (0.90 0.02 0.43) = 0.008% HA LEU 90 - QG2 VAL 94 9.07 +/- 1.22 0.408% * 0.8131% (0.36 0.02 0.02) = 0.006% HA THR 106 - QG2 VAL 94 10.30 +/- 1.69 0.161% * 1.1399% (0.50 0.02 0.02) = 0.003% HA GLU- 75 - QG2 VAL 94 12.82 +/- 2.23 0.068% * 1.9430% (0.85 0.02 0.02) = 0.002% HA LYS+ 108 - QG2 VAL 94 13.06 +/- 1.81 0.023% * 0.6687% (0.29 0.02 0.02) = 0.000% HA VAL 65 - QG2 VAL 94 18.70 +/- 2.22 0.004% * 2.1473% (0.94 0.02 0.02) = 0.000% HD3 PRO 59 - QG2 VAL 94 23.93 +/- 1.92 0.001% * 2.0908% (0.92 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 94 26.60 +/- 1.49 0.000% * 2.0908% (0.92 0.02 0.02) = 0.000% HA GLU- 56 - QG2 VAL 94 24.52 +/- 1.17 0.001% * 1.4882% (0.65 0.02 0.02) = 0.000% HA PRO 59 - QG2 VAL 94 24.50 +/- 1.85 0.001% * 0.6024% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3859 (2.75, 0.58, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3860 (2.95, 0.58, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3861 (9.37, 1.54, 22.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3862 (8.18, 1.38, 22.40 ppm): 5 chemical-shift based assignments, quality = 0.408, support = 2.51, residual support = 5.02: HN SER 41 - QG2 THR 39 3.09 +/- 1.18 95.326% * 95.1897% (0.41 2.51 5.02) = 99.951% kept HN ALA 33 - QG2 THR 39 10.40 +/- 1.67 2.259% * 1.5392% (0.83 0.02 0.02) = 0.038% HN GLU- 45 - QG2 THR 39 6.44 +/- 0.98 2.412% * 0.4103% (0.22 0.02 0.02) = 0.011% HN ASN 119 - QG2 THR 39 26.65 +/- 2.90 0.001% * 1.7432% (0.94 0.02 0.02) = 0.000% HN LYS+ 117 - QG2 THR 39 26.32 +/- 2.59 0.002% * 1.1177% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3863 (8.08, -0.03, 22.30 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN LYS+ 110 - QD1 LEU 74 15.34 +/- 2.19 29.498% * 32.7096% (0.37 0.02 0.02) = 36.908% HN VAL 122 - QD1 LEU 74 14.29 +/- 2.24 40.360% * 19.8835% (0.22 0.02 0.02) = 30.697% HN CYS 121 - QD1 LEU 74 15.96 +/- 2.77 22.421% * 32.7096% (0.37 0.02 0.02) = 28.054% HN MET 118 - QD1 LEU 74 18.82 +/- 2.05 7.721% * 14.6974% (0.16 0.02 0.02) = 4.341% Peak unassigned. Peak 3864 (6.74, -0.03, 22.30 ppm): 2 chemical-shift based assignments, quality = 0.359, support = 3.66, residual support = 19.7: QE TYR 83 - QD1 LEU 74 3.85 +/- 1.02 99.901% * 99.5027% (0.36 3.66 19.73) = 100.000% kept HZ3 TRP 51 - QD1 LEU 74 14.59 +/- 1.35 0.099% * 0.4973% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3865 (4.97, -0.03, 22.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3866 (1.16, 0.11, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3867 (2.65, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3868 (3.92, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3869 (1.15, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3870 (0.72, 0.73, 22.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3871 (2.15, 0.89, 22.12 ppm): 16 chemical-shift based assignments, quality = 0.737, support = 2.9, residual support = 40.0: O T HB VAL 47 - QG1 VAL 47 2.12 +/- 0.01 50.234% * 95.2786% (0.74 2.90 40.05) = 99.801% kept O T HB VAL 47 - QG2 VAL 47 2.13 +/- 0.01 49.555% * 0.1913% (0.22 0.02 40.05) = 0.198% HB2 ASP- 28 - QG1 VAL 47 7.02 +/- 1.03 0.061% * 0.6563% (0.74 0.02 0.02) = 0.001% HB2 ASP- 28 - QG2 VAL 47 6.99 +/- 1.14 0.068% * 0.1913% (0.22 0.02 0.02) = 0.000% HA1 GLY 58 - QG1 VAL 47 8.07 +/- 1.22 0.031% * 0.2008% (0.23 0.02 0.02) = 0.000% HA1 GLY 58 - QG2 VAL 47 7.94 +/- 1.52 0.049% * 0.0585% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG1 VAL 47 17.84 +/- 3.15 0.000% * 0.8124% (0.91 0.02 0.02) = 0.000% HB3 GLU- 75 - QG1 VAL 47 16.52 +/- 1.76 0.000% * 0.5531% (0.62 0.02 0.02) = 0.000% HG3 GLN 102 - QG1 VAL 47 19.59 +/- 2.05 0.000% * 0.7754% (0.87 0.02 0.02) = 0.000% HG2 PRO 104 - QG1 VAL 47 17.49 +/- 1.65 0.000% * 0.3990% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 78 - QG2 VAL 47 18.31 +/- 3.16 0.000% * 0.2367% (0.27 0.02 0.02) = 0.000% HB3 GLU- 75 - QG2 VAL 47 16.66 +/- 1.89 0.000% * 0.1612% (0.18 0.02 0.02) = 0.000% HG3 GLN 102 - QG2 VAL 47 19.67 +/- 2.08 0.000% * 0.2259% (0.25 0.02 0.02) = 0.000% HG2 PRO 104 - QG2 VAL 47 17.70 +/- 1.50 0.000% * 0.1163% (0.13 0.02 0.02) = 0.000% HG2 GLN 102 - QG1 VAL 47 18.92 +/- 2.22 0.000% * 0.1109% (0.12 0.02 0.02) = 0.000% HG2 GLN 102 - QG2 VAL 47 19.01 +/- 2.09 0.000% * 0.0323% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 3872 (0.89, 0.90, 22.11 ppm): 2 diagonal assignments: QG1 VAL 47 - QG1 VAL 47 (0.90) kept QG2 VAL 47 - QG2 VAL 47 (0.15) Peak 3873 (0.94, 0.95, 22.08 ppm): 1 diagonal assignment: QG2 VAL 62 - QG2 VAL 62 (0.23) kept Peak 3874 (1.95, 0.93, 22.15 ppm): 22 chemical-shift based assignments, quality = 0.232, support = 0.0133, residual support = 0.0133: HG3 PRO 31 - QG1 VAL 47 4.44 +/- 1.31 33.443% * 6.7902% (0.35 0.02 0.02) = 66.423% kept HB ILE 29 - QG1 VAL 47 3.65 +/- 0.82 62.319% * 1.5981% (0.08 0.02 0.16) = 29.130% HG3 PRO 31 - QG2 VAL 62 7.16 +/- 0.68 1.792% * 5.7750% (0.30 0.02 0.02) = 3.027% T HB ILE 29 - QG2 VAL 62 7.07 +/- 1.00 2.060% * 1.3592% (0.07 0.02 0.02) = 0.819% HB3 LYS+ 55 - QG2 VAL 62 10.69 +/- 1.45 0.203% * 5.6355% (0.29 0.02 0.02) = 0.334% HB3 LYS+ 55 - QG1 VAL 47 12.07 +/- 1.48 0.074% * 6.6263% (0.34 0.02 0.02) = 0.144% T HB VAL 73 - QG2 VAL 62 13.93 +/- 1.67 0.036% * 2.9716% (0.15 0.02 0.02) = 0.032% HB2 GLU- 75 - QG2 VAL 62 15.51 +/- 1.91 0.021% * 4.6655% (0.24 0.02 0.02) = 0.029% HB2 GLU- 75 - QG1 VAL 47 17.71 +/- 1.80 0.005% * 5.4857% (0.28 0.02 0.02) = 0.008% HB VAL 73 - QG1 VAL 47 16.82 +/- 1.36 0.007% * 3.4940% (0.18 0.02 0.02) = 0.007% HG2 PRO 112 - QG1 VAL 47 17.14 +/- 2.36 0.006% * 3.7766% (0.19 0.02 0.02) = 0.007% HG3 PRO 116 - QG1 VAL 47 19.91 +/- 1.12 0.003% * 7.0360% (0.36 0.02 0.02) = 0.006% HB3 GLU- 109 - QG1 VAL 47 22.09 +/- 4.23 0.003% * 6.4376% (0.33 0.02 0.02) = 0.005% HG2 PRO 112 - QG2 VAL 62 18.97 +/- 2.65 0.005% * 3.2119% (0.17 0.02 0.02) = 0.005% HG3 PRO 104 - QG1 VAL 47 17.64 +/- 1.60 0.005% * 2.9510% (0.15 0.02 0.02) = 0.004% HG3 PRO 104 - QG2 VAL 62 18.20 +/- 1.34 0.006% * 2.5098% (0.13 0.02 0.02) = 0.004% HB VAL 122 - QG2 VAL 62 22.16 +/- 2.65 0.002% * 5.6355% (0.29 0.02 0.02) = 0.003% HB VAL 122 - QG1 VAL 47 21.58 +/- 1.87 0.002% * 6.6263% (0.34 0.02 0.02) = 0.003% HG3 PRO 116 - QG2 VAL 62 22.64 +/- 1.50 0.002% * 5.9840% (0.31 0.02 0.02) = 0.003% HB2 PRO 116 - QG1 VAL 47 21.05 +/- 1.30 0.002% * 3.2182% (0.17 0.02 0.02) = 0.002% HB3 GLU- 109 - QG2 VAL 62 23.61 +/- 3.45 0.001% * 5.4751% (0.28 0.02 0.02) = 0.002% HB2 PRO 116 - QG2 VAL 62 23.75 +/- 1.45 0.001% * 2.7370% (0.14 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 5 structures by 0.17 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3875 (0.93, 0.93, 22.15 ppm): 2 diagonal assignments: QG2 VAL 62 - QG2 VAL 62 (0.18) kept QG1 VAL 47 - QG1 VAL 47 (0.07) Peak 3876 (4.35, 0.96, 22.04 ppm): 8 chemical-shift based assignments, quality = 0.111, support = 3.9, residual support = 28.3: T HB THR 61 - QG2 VAL 62 5.13 +/- 0.47 70.985% * 98.1014% (0.11 3.90 28.29) = 99.901% kept HA2 GLY 26 - QG2 VAL 62 7.67 +/- 1.20 10.744% * 0.2865% (0.06 0.02 0.02) = 0.044% HA1 GLY 26 - QG2 VAL 62 8.43 +/- 1.20 5.457% * 0.4723% (0.10 0.02 0.02) = 0.037% HA LYS+ 60 - QG2 VAL 62 7.09 +/- 0.82 12.364% * 0.0954% (0.02 0.02 0.02) = 0.017% HA THR 38 - QG2 VAL 62 12.59 +/- 0.94 0.392% * 0.1358% (0.03 0.02 0.02) = 0.001% T HA VAL 94 - QG2 VAL 62 20.03 +/- 1.39 0.022% * 0.4723% (0.10 0.02 0.02) = 0.000% HA PRO 112 - QG2 VAL 62 19.13 +/- 2.21 0.032% * 0.0840% (0.02 0.02 0.02) = 0.000% HA LYS+ 117 - QG2 VAL 62 26.54 +/- 1.86 0.004% * 0.3523% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.06 A, kept. Peak 3877 (7.07, 0.95, 22.14 ppm): 1 chemical-shift based assignment, quality = 0.187, support = 0.02, residual support = 0.02: QD TYR 83 - QG2 VAL 62 12.34 +/- 1.31 100.000% *100.0000% (0.19 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.84 A, eliminated. Peak unassigned. Peak 3878 (6.87, 1.32, 21.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3879 (3.18, 1.42, 21.49 ppm): 5 chemical-shift based assignments, quality = 0.622, support = 1.47, residual support = 5.46: HB3 PHE 34 - QG2 THR 38 4.79 +/- 0.59 89.169% * 97.3982% (0.62 1.47 5.47) = 99.937% kept HD3 PRO 35 - QG2 THR 38 7.04 +/- 0.92 10.434% * 0.5029% (0.24 0.02 0.02) = 0.060% HD3 ARG+ 84 - QG2 THR 38 16.94 +/- 3.32 0.098% * 1.4710% (0.69 0.02 0.02) = 0.002% HA1 GLY 58 - QG2 THR 38 13.52 +/- 0.94 0.265% * 0.2998% (0.14 0.02 0.02) = 0.001% HD2 ARG+ 53 - QG2 THR 38 19.46 +/- 1.87 0.035% * 0.3282% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 3880 (2.87, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3881 (1.58, 3.82, 62.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3882 (4.49, 4.18, 62.74 ppm): Eliminated by volume filter. No tentative assignment possible. 18 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA SER 77 - HA VAL 73 8.41 +/- 2.72 25.337% * 14.4549% (0.57 0.02 0.02) = 47.064% HA ILE 100 - HA VAL 73 6.26 +/- 1.11 37.055% * 4.3152% (0.17 0.02 1.07) = 20.548% HA ASN 76 - HA VAL 73 8.12 +/- 1.27 8.438% * 17.2673% (0.68 0.02 0.02) = 18.724% HA ILE 101 - HA VAL 73 6.92 +/- 1.34 23.181% * 3.8529% (0.15 0.02 1.73) = 11.477% HA CYS 123 - HA LYS+ 110 12.41 +/- 3.24 3.728% * 3.2213% (0.13 0.02 0.02) = 1.543% HA LYS+ 32 - HA VAL 73 14.79 +/- 1.29 0.207% * 6.4950% (0.26 0.02 0.02) = 0.173% HA CYS 123 - HA VAL 73 19.45 +/- 3.91 0.064% * 15.9752% (0.63 0.02 0.02) = 0.131% HA ILE 101 - HA LYS+ 110 14.17 +/- 2.74 0.980% * 0.7769% (0.03 0.02 0.02) = 0.098% HA ILE 100 - HA LYS+ 110 15.04 +/- 3.15 0.486% * 0.8701% (0.03 0.02 0.02) = 0.054% HB THR 46 - HA VAL 73 18.12 +/- 1.18 0.053% * 7.7587% (0.31 0.02 0.02) = 0.053% HA PRO 86 - HA VAL 73 19.36 +/- 2.63 0.051% * 5.3414% (0.21 0.02 0.02) = 0.035% HA ASN 76 - HA LYS+ 110 19.63 +/- 3.48 0.060% * 3.4819% (0.14 0.02 0.02) = 0.027% HA LYS+ 32 - HA LYS+ 110 17.70 +/- 3.49 0.154% * 1.3097% (0.05 0.02 0.02) = 0.026% HA SER 77 - HA LYS+ 110 19.76 +/- 3.25 0.064% * 2.9148% (0.11 0.02 0.02) = 0.024% HA PRO 86 - HA LYS+ 110 16.40 +/- 1.51 0.129% * 1.0771% (0.04 0.02 0.02) = 0.018% HA LYS+ 55 - HA VAL 73 27.64 +/- 1.81 0.005% * 7.7587% (0.31 0.02 0.02) = 0.005% HB THR 46 - HA LYS+ 110 26.35 +/- 3.93 0.006% * 1.5645% (0.06 0.02 0.02) = 0.001% HA LYS+ 55 - HA LYS+ 110 35.20 +/- 5.04 0.001% * 1.5645% (0.06 0.02 0.02) = 0.000% Peak unassigned. Peak 3883 (4.18, 4.18, 62.74 ppm): 1 diagonal assignment: HA VAL 73 - HA VAL 73 (0.67) kept Peak 3884 (1.98, 4.38, 63.05 ppm): 11 chemical-shift based assignments, quality = 0.231, support = 1.64, residual support = 7.97: HG3 PRO 104 - HA THR 95 4.56 +/- 1.19 60.218% * 94.3233% (0.23 1.65 8.00) = 99.657% kept HG2 PRO 86 - HA THR 95 7.42 +/- 1.57 14.809% * 0.6486% (0.13 0.02 0.02) = 0.169% HB VAL 105 - HA THR 95 7.32 +/- 2.34 8.846% * 0.4869% (0.10 0.02 0.66) = 0.076% HB VAL 122 - HA THR 95 8.50 +/- 2.93 12.154% * 0.3512% (0.07 0.02 0.02) = 0.075% HB2 GLU- 18 - HA THR 95 8.90 +/- 0.90 1.309% * 0.3934% (0.08 0.02 0.02) = 0.009% HG3 PRO 116 - HA THR 95 8.99 +/- 1.48 1.572% * 0.2434% (0.05 0.02 0.02) = 0.007% HB3 GLU- 75 - HA THR 95 11.78 +/- 1.88 0.750% * 0.2531% (0.05 0.02 0.02) = 0.003% HB VAL 73 - HA THR 95 15.67 +/- 2.78 0.141% * 1.0205% (0.21 0.02 0.02) = 0.003% HB2 LYS+ 108 - HA THR 95 15.00 +/- 1.54 0.052% * 1.5741% (0.32 0.02 0.02) = 0.001% HB3 GLU- 109 - HA THR 95 13.18 +/- 1.16 0.144% * 0.3934% (0.08 0.02 0.02) = 0.001% HG2 GLU- 64 - HA THR 95 22.45 +/- 2.57 0.006% * 0.3122% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 6 structures by 0.10 A, kept. Peak 3885 (1.84, 4.38, 63.05 ppm): 9 chemical-shift based assignments, quality = 0.204, support = 0.732, residual support = 1.55: HG3 PRO 112 - HA THR 95 3.71 +/- 1.18 65.324% * 46.5468% (0.32 1.14 2.43) = 63.929% kept T HB2 PRO 104 - HA THR 95 4.42 +/- 0.76 34.553% * 49.6504% (0.19 2.01 8.00) = 36.070% T HB2 LYS+ 66 - HA THR 95 16.14 +/- 1.94 0.024% * 0.7851% (0.31 0.02 0.02) = 0.000% T HB3 LYS+ 72 - HA THR 95 15.16 +/- 1.77 0.024% * 0.5263% (0.21 0.02 0.02) = 0.000% HB2 GLU- 109 - HA THR 95 13.73 +/- 1.26 0.042% * 0.2029% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 117 - HA THR 95 14.90 +/- 1.63 0.019% * 0.4280% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 72 - HA THR 95 17.56 +/- 2.26 0.011% * 0.2775% (0.11 0.02 0.02) = 0.000% HB2 PRO 59 - HA THR 95 28.96 +/- 2.80 0.000% * 0.7696% (0.30 0.02 0.02) = 0.000% HB3 PRO 59 - HA THR 95 29.24 +/- 3.02 0.000% * 0.8135% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Peak 3886 (0.10, 1.31, 22.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peaks: selected : 1897 with diagonal assignment : 171 without assignment possibility : 684 with one assignment possibility : 42 with multiple assignment possibilities : 1000 with given assignment possibilities : 0 with unique volume contribution : 943 with multiple volume contributions : 0 eliminated by violation filter : 295 Peaks: selected : 1897 without assignment : 1041 with assignment : 856 with unique assignment : 856 with multiple assignment : 0 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 : 856 Atoms with eliminated volume contribution > 2.5: HG LEU 17 3.8 QD1 LEU 17 3.3 HG2 GLU- 18 3.0 HG13 ILE 19 7.4 QD1 LEU 23 3.7 QD2 LEU 23 7.3 HA1 GLY 30 2.5 HB3 PRO 31 2.9 HG2 LYS+ 32 4.4 QB ALA 33 6.4 QG1 VAL 40 2.7 QD1 LEU 43 3.2 HA LYS+ 44 10.6 HG3 LYS+ 44 2.8 HA VAL 47 2.9 QG1 VAL 47 3.0 HA ILE 48 5.9 HB ILE 48 3.2 QD1 ILE 48 2.6 HB2 GLU- 50 3.0 HA1 GLY 58 9.4 QG2 VAL 62 4.0 HN LYS+ 66 3.5 HA ILE 68 9.9 QD1 ILE 68 4.1 HB3 SER 69 2.7 HB3 LYS+ 72 3.0 HA VAL 73 5.5 HG LEU 74 5.3 QD1 LEU 74 4.5 QD2 LEU 74 4.8 QG1 VAL 94 3.5 QG2 VAL 94 3.3 HA THR 96 3.8 HN MET 97 2.9 HB3 MET 97 4.5 QD1 ILE 100 4.1 QG2 ILE 101 5.5 QD1 ILE 101 4.6 HG3 LYS+ 108 3.0 HD2 PRO 112 4.0 HD3 PRO 112 3.3 HA LYS+ 113 2.7 HA2 GLY 114 3.3 HB2 PRO 116 2.9 HD2 PRO 116 3.0 QG2 VAL 125 3.5 Peak 2 (7.92, 7.88, 143.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 3 (4.80, 7.84, 143.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 4 (4.79, 7.77, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 5 (4.81, 7.66, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 6 (4.79, 7.41, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 7 (4.80, 7.34, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 8 (4.80, 7.20, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 9 (4.81, 7.15, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 10 (4.81, 7.08, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 11 (4.81, 7.03, 143.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 12 (4.80, 6.94, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (4.80, 6.89, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 14 (4.80, 6.82, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 15 (4.79, 6.75, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 16 (4.80, 6.71, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 17 (4.79, 6.65, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (4.81, 6.61, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 19 (4.81, 6.52, 143.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (4.81, 6.40, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (4.81, 6.32, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 22 (4.81, 6.24, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (4.81, 6.18, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 24 (4.80, 6.01, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 25 (4.80, 5.96, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 26 (4.81, 5.83, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 27 (4.81, 5.79, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (4.81, 5.73, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (4.81, 5.65, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 30 (4.81, 5.52, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (4.81, 5.47, 143.44 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.81, 5.39, 143.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (4.81, 5.32, 143.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (4.81, 5.12, 143.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (4.74, 13.02, 143.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (4.75, 12.95, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (4.75, 12.89, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (4.76, 12.72, 143.41 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 39 (4.68, 5.69, 143.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (4.62, 5.13, 143.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (-0.72, 5.12, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 42 (-0.77, 5.16, 143.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 43 (2.98, 13.02, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 44 (2.98, 12.94, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 45 (2.97, 12.84, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 46 (2.98, 12.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 47 (2.98, 12.58, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 48 (2.98, 12.49, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 49 (2.98, 12.37, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 50 (2.98, 12.26, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 51 (2.97, 12.11, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 52 (2.98, 12.06, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 53 (2.98, 12.00, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 54 (2.99, 11.73, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (2.98, 11.67, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 56 (2.98, 11.56, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (2.99, 10.76, 141.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 58 (2.99, 10.04, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 59 (2.99, 9.53, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 60 (2.99, 7.66, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (2.98, 6.93, 141.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 62 (2.98, 6.87, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 63 (2.98, 6.79, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 64 (2.99, 6.68, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (2.98, 6.61, 141.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (2.98, 6.53, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (2.98, 6.46, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 68 (2.99, 6.40, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 69 (2.98, 6.29, 141.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 70 (2.99, 6.20, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 71 (2.99, 6.08, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 72 (2.98, 6.01, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 73 (2.98, 5.93, 141.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 74 (2.98, 5.87, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (2.98, 5.81, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (2.98, 5.70, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (2.98, 5.63, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (2.98, 5.53, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (2.98, 5.50, 141.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (2.98, 5.42, 141.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (2.98, 5.36, 141.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (2.98, 5.29, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (2.98, 5.24, 141.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 84 (2.98, 5.21, 141.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 85 (2.98, 5.12, 141.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 86 (2.97, 12.33, 141.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 87 (7.92, 7.88, 140.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (0.71, 7.67, 138.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (3.44, 7.05, 133.69 ppm): 8 chemical-shift based assignments, quality = 0.545, support = 1.88, residual support = 5.08: T HA VAL 80 - QD TYR 83 2.66 +/- 0.64 92.416% * 92.9531% (0.55 1.88 5.09) = 99.869% kept HB2 SER 69 - QD TYR 83 7.12 +/- 2.60 5.427% * 1.5624% (0.86 0.02 0.02) = 0.099% HB THR 79 - QD TYR 83 6.00 +/- 0.64 1.614% * 1.6082% (0.89 0.02 0.02) = 0.030% HA1 GLY 71 - QD TYR 83 9.96 +/- 4.27 0.498% * 0.3051% (0.17 0.02 0.02) = 0.002% HA VAL 62 - QD TYR 83 15.90 +/- 2.26 0.006% * 1.7077% (0.95 0.02 0.02) = 0.000% HD3 PRO 31 - QD TYR 83 11.57 +/- 1.24 0.033% * 0.2688% (0.15 0.02 0.02) = 0.000% HA THR 39 - QD TYR 83 15.95 +/- 2.42 0.003% * 1.2651% (0.70 0.02 0.02) = 0.000% HA ILE 48 - QD TYR 83 18.33 +/- 1.50 0.002% * 0.3296% (0.18 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 259 (7.68, 7.05, 133.65 ppm): 1 chemical-shift based assignment, quality = 0.717, support = 5.61, residual support = 71.3: * HN TYR 83 - QD TYR 83 2.36 +/- 0.56 100.000% *100.0000% (0.72 5.61 71.29) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 272 (4.67, 7.06, 133.71 ppm): 7 chemical-shift based assignments, quality = 0.927, support = 4.61, residual support = 71.3: * HA TYR 83 - QD TYR 83 3.23 +/- 0.39 99.766% * 98.3536% (0.93 4.61 71.29) = 100.000% kept HA LYS+ 20 - QD TYR 83 11.69 +/- 1.89 0.172% * 0.1318% (0.29 0.02 0.02) = 0.000% HA ASN 119 - QD TYR 83 16.63 +/- 3.06 0.017% * 0.3264% (0.71 0.02 0.02) = 0.000% HA ASN 89 - QD TYR 83 16.49 +/- 2.13 0.016% * 0.3420% (0.74 0.02 0.02) = 0.000% HA LYS+ 120 - QD TYR 83 15.46 +/- 2.49 0.018% * 0.2763% (0.60 0.02 0.02) = 0.000% HA THR 61 - QD TYR 83 17.78 +/- 2.28 0.006% * 0.2763% (0.60 0.02 0.02) = 0.000% HA ASP- 36 - QD TYR 83 19.77 +/- 3.46 0.004% * 0.2934% (0.64 0.02 0.02) = 0.000% Distance limit 5.16 A violated in 0 structures by 0.00 A, kept. Peak 273 (3.35, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.836, support = 3.74, residual support = 71.3: O T HB3 TYR 83 - QD TYR 83 2.39 +/- 0.13 100.000% *100.0000% (0.84 3.74 71.29) = 100.000% kept Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 274 (7.33, 7.32, 133.43 ppm): 1 diagonal assignment: * QD PHE 34 - QD PHE 34 (0.75) kept Peak 280 (7.05, 7.05, 133.60 ppm): 1 diagonal assignment: * QD TYR 83 - QD TYR 83 (0.94) kept Peak 286 (3.16, 7.32, 133.39 ppm): 6 chemical-shift based assignments, quality = 0.862, support = 3.95, residual support = 50.5: O T HB3 PHE 34 - QD PHE 34 2.45 +/- 0.14 95.894% * 98.3151% (0.86 3.95 50.48) = 99.978% kept HD3 PRO 35 - QD PHE 34 4.25 +/- 0.30 4.058% * 0.5146% (0.89 0.02 0.02) = 0.022% HB3 HIS+ 98 - QD PHE 34 11.27 +/- 2.64 0.044% * 0.2793% (0.48 0.02 0.02) = 0.000% HD3 ARG+ 84 - QD PHE 34 16.28 +/- 3.37 0.003% * 0.3249% (0.56 0.02 0.02) = 0.000% HD2 ARG+ 53 - QD PHE 34 21.65 +/- 2.24 0.000% * 0.4386% (0.76 0.02 0.02) = 0.000% T HA1 GLY 58 - QD PHE 34 16.97 +/- 1.08 0.001% * 0.1275% (0.22 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 288 (2.61, 7.32, 133.37 ppm): 6 chemical-shift based assignments, quality = 0.743, support = 3.96, residual support = 50.5: * O T HB2 PHE 34 - QD PHE 34 2.43 +/- 0.15 99.242% * 97.7385% (0.74 3.96 50.48) = 99.997% kept HB3 ASP- 36 - QD PHE 34 6.51 +/- 1.06 0.746% * 0.4324% (0.65 0.02 0.02) = 0.003% HE2 LYS+ 20 - QD PHE 34 12.27 +/- 1.34 0.010% * 0.5398% (0.81 0.02 0.02) = 0.000% T HA1 GLY 58 - QD PHE 34 16.97 +/- 1.08 0.001% * 0.6413% (0.97 0.02 0.02) = 0.000% HB2 ASP- 25 - QD PHE 34 20.23 +/- 0.77 0.000% * 0.5606% (0.84 0.02 0.02) = 0.000% HB3 ASP- 82 - QD PHE 34 18.14 +/- 2.41 0.001% * 0.0875% (0.13 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 289 (1.57, 7.32, 133.45 ppm): 9 chemical-shift based assignments, quality = 0.548, support = 1.76, residual support = 34.5: T HB3 LYS+ 32 - QD PHE 34 3.64 +/- 0.43 88.479% * 90.1890% (0.55 1.76 34.54) = 99.942% kept T HD3 LYS+ 32 - QD PHE 34 5.37 +/- 0.66 10.563% * 0.2790% (0.15 0.02 34.54) = 0.037% T HB ILE 19 - QD PHE 34 8.41 +/- 0.44 0.654% * 1.7925% (0.96 0.02 3.49) = 0.015% HG LEU 17 - QD PHE 34 13.89 +/- 3.20 0.237% * 1.7727% (0.95 0.02 0.02) = 0.005% HG13 ILE 29 - QD PHE 34 13.29 +/- 0.78 0.048% * 0.8108% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 60 - QD PHE 34 20.84 +/- 2.39 0.004% * 1.8045% (0.97 0.02 0.02) = 0.000% T HB3 LEU 90 - QD PHE 34 22.58 +/- 3.31 0.006% * 1.0239% (0.55 0.02 0.02) = 0.000% T HD3 LYS+ 60 - QD PHE 34 21.67 +/- 2.11 0.003% * 1.7107% (0.92 0.02 0.02) = 0.000% QG2 THR 24 - QD PHE 34 18.27 +/- 0.89 0.007% * 0.6169% (0.33 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 290 (1.41, 7.32, 133.40 ppm): 11 chemical-shift based assignments, quality = 0.958, support = 1.48, residual support = 5.46: T QG2 THR 38 - QD PHE 34 3.11 +/- 0.59 90.208% * 91.9024% (0.96 1.49 5.47) = 99.856% kept QB ALA 37 - QD PHE 34 7.57 +/- 1.42 6.899% * 1.2371% (0.96 0.02 0.02) = 0.103% QB ALA 42 - QD PHE 34 7.15 +/- 1.11 2.802% * 1.1834% (0.92 0.02 0.02) = 0.040% HD3 LYS+ 44 - QD PHE 34 12.54 +/- 0.90 0.023% * 1.1497% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 113 - QD PHE 34 14.43 +/- 2.92 0.030% * 0.7775% (0.60 0.02 0.02) = 0.000% HD3 LYS+ 20 - QD PHE 34 13.07 +/- 0.93 0.026% * 0.5747% (0.45 0.02 0.02) = 0.000% HG LEU 74 - QD PHE 34 15.48 +/- 0.80 0.007% * 0.5061% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 108 - QD PHE 34 23.46 +/- 5.50 0.002% * 1.1497% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 55 - QD PHE 34 21.61 +/- 2.16 0.001% * 0.7258% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 60 - QD PHE 34 20.64 +/- 2.31 0.002% * 0.4373% (0.34 0.02 0.02) = 0.000% HG LEU 90 - QD PHE 34 23.52 +/- 3.83 0.001% * 0.3564% (0.28 0.02 0.02) = 0.000% Distance limit 5.03 A violated in 0 structures by 0.00 A, kept. Peak 291 (0.69, 7.32, 133.42 ppm): 8 chemical-shift based assignments, quality = 0.608, support = 0.0122, residual support = 2.13: QD1 ILE 19 - QD PHE 34 6.61 +/- 0.46 58.546% * 17.8447% (1.00 0.02 3.49) = 60.827% kept HG12 ILE 19 - QD PHE 34 7.47 +/- 0.99 34.433% * 17.4913% (0.98 0.02 3.49) = 35.067% QG2 VAL 94 - QD PHE 34 13.44 +/- 1.66 1.254% * 17.6868% (0.99 0.02 0.02) = 1.292% HG LEU 67 - QD PHE 34 12.64 +/- 1.12 1.416% * 12.9579% (0.73 0.02 0.02) = 1.068% QG1 VAL 62 - QD PHE 34 12.66 +/- 0.92 1.273% * 10.1028% (0.57 0.02 0.02) = 0.749% QG2 ILE 48 - QD PHE 34 11.51 +/- 0.70 2.246% * 4.9615% (0.28 0.02 0.02) = 0.649% QG2 ILE 101 - QD PHE 34 14.07 +/- 1.50 0.756% * 6.6973% (0.38 0.02 0.02) = 0.295% HG2 PRO 59 - QD PHE 34 20.56 +/- 1.86 0.077% * 12.2577% (0.69 0.02 0.02) = 0.055% Distance limit 5.44 A violated in 20 structures by 1.17 A, eliminated. Peak unassigned. Peak 295 (8.92, 6.88, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.173, support = 3.44, residual support = 7.54: HN ARG+ 22 - QD PHE 21 2.56 +/- 0.47 89.634% * 95.7715% (0.17 3.45 7.55) = 99.882% kept * HN PHE 21 - QD PHE 21 3.96 +/- 0.55 10.351% * 0.9798% (0.31 0.02 20.73) = 0.118% HN GLN 102 - QD PHE 21 13.43 +/- 1.59 0.006% * 2.5419% (0.79 0.02 0.02) = 0.000% HN THR 96 - QD PHE 21 11.76 +/- 0.95 0.010% * 0.7068% (0.22 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 297 (7.02, 6.88, 131.81 ppm): 1 chemical-shift based assignment, quality = 0.441, support = 2.53, residual support = 20.7: O T QE PHE 21 - QD PHE 21 2.23 +/- 0.00 100.000% *100.0000% (0.44 2.53 20.73) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 298 (6.89, 6.88, 131.83 ppm): 1 diagonal assignment: * QD PHE 21 - QD PHE 21 (0.98) kept Peak 299 (2.96, 6.88, 131.80 ppm): 6 chemical-shift based assignments, quality = 0.646, support = 2.28, residual support = 20.7: O HB2 PHE 21 - QD PHE 21 2.38 +/- 0.13 99.965% * 97.8973% (0.65 2.28 20.73) = 100.000% kept HA1 GLY 58 - QD PHE 21 9.47 +/- 0.97 0.030% * 0.7049% (0.53 0.02 0.02) = 0.000% HE3 LYS+ 113 - QD PHE 21 15.38 +/- 1.18 0.002% * 0.4684% (0.35 0.02 0.02) = 0.000% HB3 ASN 76 - QD PHE 21 15.73 +/- 2.28 0.002% * 0.3112% (0.23 0.02 0.02) = 0.000% HE3 LYS+ 55 - QD PHE 21 17.21 +/- 1.67 0.001% * 0.1926% (0.15 0.02 0.02) = 0.000% HE2 LYS+ 117 - QD PHE 21 25.41 +/- 2.32 0.000% * 0.4257% (0.32 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 300 (2.76, 6.88, 131.84 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.85, residual support = 20.7: O HB3 PHE 21 - QD PHE 21 2.68 +/- 0.13 99.755% * 96.5321% (0.45 2.85 20.73) = 99.997% kept HE3 LYS+ 20 - QD PHE 21 8.20 +/- 0.71 0.159% * 1.0386% (0.69 0.02 14.18) = 0.002% HA1 GLY 58 - QD PHE 21 9.47 +/- 0.97 0.068% * 1.4104% (0.93 0.02 0.02) = 0.001% HB3 ASN 57 - QD PHE 21 12.25 +/- 1.68 0.017% * 0.2992% (0.20 0.02 0.02) = 0.000% HB3 ASP- 115 - QD PHE 21 18.76 +/- 1.90 0.002% * 0.4204% (0.28 0.02 0.02) = 0.000% T HB2 ASN 119 - QD PHE 21 22.77 +/- 2.24 0.000% * 0.2992% (0.20 0.02 0.02) = 0.000% Distance limit 5.38 A violated in 0 structures by 0.00 A, kept. Peak 301 (1.94, 6.89, 131.81 ppm): 14 chemical-shift based assignments, quality = 0.774, support = 4.85, residual support = 40.0: T HB ILE 29 - QD PHE 21 3.92 +/- 0.57 14.460% * 96.2797% (0.79 4.96 40.90) = 97.785% kept HG3 PRO 31 - QD PHE 21 2.61 +/- 0.62 84.383% * 0.3702% (0.75 0.02 0.02) = 2.194% HB2 LEU 23 - QD PHE 21 6.06 +/- 1.29 1.114% * 0.2549% (0.52 0.02 0.02) = 0.020% HB2 GLU- 75 - QD PHE 21 14.19 +/- 1.49 0.007% * 0.4583% (0.93 0.02 0.02) = 0.000% HB3 GLU- 56 - QD PHE 21 12.92 +/- 1.41 0.009% * 0.2358% (0.48 0.02 0.02) = 0.000% HG2 PRO 112 - QD PHE 21 14.83 +/- 2.15 0.004% * 0.4834% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 63 - QD PHE 21 12.35 +/- 1.28 0.010% * 0.1347% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 55 - QD PHE 21 15.24 +/- 1.45 0.003% * 0.3879% (0.79 0.02 0.02) = 0.000% HB3 PRO 35 - QD PHE 21 16.68 +/- 0.65 0.001% * 0.3134% (0.64 0.02 0.02) = 0.000% HB3 GLN 102 - QD PHE 21 14.75 +/- 2.09 0.006% * 0.0748% (0.15 0.02 0.02) = 0.000% HB2 PRO 116 - QD PHE 21 19.59 +/- 1.38 0.001% * 0.4749% (0.97 0.02 0.02) = 0.000% HG3 PRO 116 - QD PHE 21 18.39 +/- 1.17 0.001% * 0.2172% (0.44 0.02 0.02) = 0.000% HB VAL 122 - QD PHE 21 19.15 +/- 2.21 0.001% * 0.1653% (0.34 0.02 0.02) = 0.000% HB3 GLU- 109 - QD PHE 21 20.30 +/- 3.80 0.001% * 0.1495% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.66, 6.88, 131.76 ppm): 5 chemical-shift based assignments, quality = 0.637, support = 2.17, residual support = 7.54: HB3 ARG+ 22 - QD PHE 21 4.56 +/- 0.30 89.655% * 96.1505% (0.64 2.17 7.55) = 99.880% kept HB3 MET 97 - QD PHE 21 7.18 +/- 0.94 9.646% * 0.9865% (0.71 0.02 0.02) = 0.110% HG3 ARG+ 84 - QD PHE 21 13.33 +/- 3.01 0.639% * 1.2210% (0.88 0.02 0.02) = 0.009% HD3 LYS+ 55 - QD PHE 21 16.38 +/- 1.60 0.057% * 0.4844% (0.35 0.02 0.02) = 0.000% HB3 MET 126 - QD PHE 21 27.93 +/- 4.41 0.003% * 1.1576% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 303 (0.94, 6.88, 131.84 ppm): 10 chemical-shift based assignments, quality = 0.89, support = 2.16, residual support = 40.6: QG2 ILE 29 - QD PHE 21 3.22 +/- 1.11 52.472% * 93.1346% (0.90 2.18 40.90) = 99.185% kept HG12 ILE 68 - QD PHE 21 3.72 +/- 1.14 29.214% * 0.8545% (0.90 0.02 4.31) = 0.507% HG12 ILE 29 - QD PHE 21 5.00 +/- 1.16 12.689% * 0.9196% (0.97 0.02 40.90) = 0.237% QG2 VAL 99 - QD PHE 21 6.10 +/- 1.61 4.246% * 0.5395% (0.57 0.02 0.02) = 0.046% QG2 VAL 62 - QD PHE 21 5.56 +/- 1.02 1.291% * 0.9013% (0.95 0.02 0.02) = 0.024% HG LEU 74 - QD PHE 21 9.95 +/- 1.18 0.041% * 0.6395% (0.67 0.02 0.02) = 0.001% QD1 LEU 17 - QD PHE 21 10.97 +/- 0.99 0.018% * 0.9013% (0.95 0.02 0.02) = 0.000% QG1 VAL 105 - QD PHE 21 13.90 +/- 2.55 0.012% * 0.9196% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 63 - QD PHE 21 12.73 +/- 1.32 0.007% * 0.7630% (0.80 0.02 0.02) = 0.000% QG2 VAL 73 - QD PHE 21 12.06 +/- 0.96 0.010% * 0.4272% (0.45 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 3 structures by 0.06 A, kept. Peak 306 (7.33, 7.33, 131.44 ppm): 1 diagonal assignment: * QE PHE 34 - QE PHE 34 (1.00) kept Peak 313 (1.58, 7.34, 131.42 ppm): 10 chemical-shift based assignments, quality = 0.9, support = 6.4, residual support = 34.5: T HB3 LYS+ 32 - QE PHE 34 2.09 +/- 0.21 90.599% * 98.6449% (0.90 6.40 34.54) = 99.983% kept T HD3 LYS+ 32 - QE PHE 34 3.77 +/- 0.87 9.316% * 0.1586% (0.46 0.02 34.54) = 0.017% T HB ILE 19 - QE PHE 34 7.21 +/- 0.55 0.074% * 0.2239% (0.65 0.02 3.49) = 0.000% HG LEU 17 - QE PHE 34 13.23 +/- 2.79 0.005% * 0.2108% (0.62 0.02 0.02) = 0.000% HB3 LEU 17 - QE PHE 34 13.07 +/- 2.15 0.003% * 0.1223% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 60 - QE PHE 34 20.09 +/- 2.31 0.000% * 0.2366% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 110 - QE PHE 34 19.72 +/- 3.55 0.000% * 0.0726% (0.21 0.02 0.02) = 0.000% HG3 LYS+ 110 - QE PHE 34 19.74 +/- 3.49 0.000% * 0.0813% (0.24 0.02 0.02) = 0.000% T HD3 LYS+ 60 - QE PHE 34 20.86 +/- 2.14 0.000% * 0.1845% (0.54 0.02 0.02) = 0.000% T HB3 LEU 90 - QE PHE 34 22.12 +/- 3.00 0.000% * 0.0645% (0.19 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 314 (1.40, 7.35, 131.45 ppm): 9 chemical-shift based assignments, quality = 0.616, support = 1.48, residual support = 5.45: T QG2 THR 38 - QE PHE 34 4.31 +/- 0.58 82.874% * 92.8658% (0.62 1.48 5.47) = 99.747% kept QB ALA 42 - QE PHE 34 7.15 +/- 1.65 8.565% * 1.3727% (0.68 0.02 0.02) = 0.152% QG2 THR 39 - QE PHE 34 8.27 +/- 1.79 5.085% * 0.6756% (0.33 0.02 0.02) = 0.045% QB ALA 37 - QE PHE 34 9.15 +/- 1.48 2.660% * 1.2559% (0.62 0.02 0.02) = 0.043% HD3 LYS+ 20 - QE PHE 34 11.06 +/- 0.96 0.512% * 1.5860% (0.78 0.02 0.02) = 0.011% HD3 LYS+ 44 - QE PHE 34 11.70 +/- 1.25 0.236% * 0.5606% (0.28 0.02 0.02) = 0.002% HG LEU 74 - QE PHE 34 15.28 +/- 0.91 0.048% * 0.7131% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 108 - QE PHE 34 23.57 +/- 4.85 0.013% * 0.5606% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 78 - QE PHE 34 20.98 +/- 2.45 0.007% * 0.4098% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 318 (0.69, 7.34, 131.43 ppm): 8 chemical-shift based assignments, quality = 0.552, support = 0.749, residual support = 2.17: QD1 ILE 19 - QE PHE 34 5.23 +/- 0.33 63.644% * 44.9646% (0.89 1.21 3.49) = 62.079% kept HG12 ILE 19 - QE PHE 34 6.12 +/- 1.02 33.616% * 51.9651% (0.83 1.50 3.49) = 37.895% QG2 ILE 48 - QE PHE 34 10.34 +/- 0.97 1.191% * 0.3176% (0.38 0.02 0.02) = 0.008% QG2 VAL 94 - QE PHE 34 12.88 +/- 1.38 0.402% * 0.7132% (0.85 0.02 0.02) = 0.006% HG LEU 67 - QE PHE 34 12.49 +/- 1.16 0.407% * 0.6702% (0.80 0.02 0.02) = 0.006% QG1 VAL 62 - QE PHE 34 11.90 +/- 0.82 0.491% * 0.3176% (0.38 0.02 0.02) = 0.003% QG2 ILE 101 - QE PHE 34 13.85 +/- 1.68 0.219% * 0.4065% (0.49 0.02 0.02) = 0.002% HG2 PRO 59 - QE PHE 34 19.49 +/- 2.13 0.030% * 0.6453% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.04 A, kept. Peak 320 (7.34, 7.04, 130.49 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN VAL 47 - QE PHE 21 6.72 +/- 1.07 63.332% * 8.1729% (0.26 0.02 0.02) = 44.171% QE PHE 34 - QE PHE 21 9.03 +/- 0.65 12.275% * 22.1178% (0.71 0.02 0.02) = 23.169% HZ PHE 34 - QE PHE 21 10.24 +/- 1.09 6.727% * 22.1178% (0.71 0.02 0.02) = 12.697% HZ2 TRP 51 - QE PHE 21 9.99 +/- 1.35 5.855% * 22.1178% (0.71 0.02 0.02) = 11.051% QD PHE 34 - QE PHE 21 10.05 +/- 0.55 6.203% * 9.9382% (0.32 0.02 0.02) = 5.261% HN ARG+ 84 - QE PHE 21 12.41 +/- 2.07 3.768% * 7.3624% (0.24 0.02 0.02) = 2.368% HE22 GLN 102 - QE PHE 21 13.95 +/- 1.95 1.840% * 8.1729% (0.26 0.02 0.02) = 1.283% Peak unassigned. Peak 321 (7.05, 7.04, 130.39 ppm): 1 diagonal assignment: * QE PHE 21 - QE PHE 21 (0.94) kept Peak 322 (0.92, 7.04, 130.39 ppm): 14 chemical-shift based assignments, quality = 0.329, support = 1.17, residual support = 4.24: HG12 ILE 68 - QE PHE 21 3.20 +/- 1.25 51.986% * 76.0081% (0.33 1.19 4.31) = 98.317% kept HG13 ILE 68 - QE PHE 21 4.26 +/- 0.90 9.512% * 1.6730% (0.44 0.02 4.31) = 0.396% QG2 VAL 62 - QE PHE 21 4.82 +/- 1.34 9.027% * 1.5341% (0.40 0.02 0.02) = 0.345% QG2 ILE 29 - QE PHE 21 4.65 +/- 1.05 10.346% * 1.2729% (0.33 0.02 40.90) = 0.328% QG1 VAL 47 - QE PHE 21 5.25 +/- 1.30 10.834% * 1.1517% (0.30 0.02 0.02) = 0.310% QD1 LEU 67 - QE PHE 21 5.48 +/- 0.93 6.912% * 1.4005% (0.37 0.02 2.30) = 0.241% HG12 ILE 29 - QE PHE 21 6.81 +/- 1.33 1.076% * 1.6730% (0.44 0.02 40.90) = 0.045% HG LEU 74 - QE PHE 21 8.45 +/- 1.20 0.189% * 2.3439% (0.62 0.02 0.02) = 0.011% QG2 VAL 73 - QE PHE 21 10.52 +/- 1.04 0.038% * 3.6012% (0.95 0.02 0.02) = 0.003% QD1 LEU 17 - QE PHE 21 11.42 +/- 1.25 0.040% * 2.9880% (0.78 0.02 0.02) = 0.003% QG1 VAL 105 - QE PHE 21 13.73 +/- 2.45 0.009% * 2.8517% (0.75 0.02 0.02) = 0.001% HG3 LYS+ 63 - QE PHE 21 11.76 +/- 1.49 0.021% * 0.9305% (0.24 0.02 0.02) = 0.000% QG2 VAL 105 - QE PHE 21 14.45 +/- 2.27 0.008% * 1.0375% (0.27 0.02 0.02) = 0.000% QG2 VAL 87 - QE PHE 21 16.78 +/- 1.85 0.003% * 1.5341% (0.40 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 323 (6.89, 7.04, 130.37 ppm): 2 chemical-shift based assignments, quality = 0.975, support = 2.53, residual support = 20.7: O QD PHE 21 - QE PHE 21 2.23 +/- 0.00 100.000% * 99.2903% (0.97 2.53 20.73) = 100.000% kept HD21 ASN 119 - QE PHE 21 23.81 +/- 3.19 0.000% * 0.7097% (0.88 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 324 (7.29, 7.27, 129.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 326 (6.87, 6.85, 129.44 ppm): 1 diagonal assignment: * HZ PHE 21 - HZ PHE 21 (0.78) kept Peak 328 (7.34, 7.33, 128.64 ppm): 1 diagonal assignment: * HZ PHE 34 - HZ PHE 34 (0.94) kept Peak 332 (1.59, 7.33, 128.62 ppm): 10 chemical-shift based assignments, quality = 0.93, support = 5.95, residual support = 34.5: T HB3 LYS+ 32 - HZ PHE 34 2.87 +/- 0.87 74.626% * 98.5765% (0.93 5.96 34.54) = 99.902% kept T HD3 LYS+ 32 - HZ PHE 34 4.21 +/- 1.58 24.888% * 0.2864% (0.81 0.02 34.54) = 0.097% T HB ILE 19 - HZ PHE 34 8.07 +/- 0.97 0.440% * 0.1170% (0.33 0.02 3.49) = 0.001% HB3 LEU 17 - HZ PHE 34 14.62 +/- 2.20 0.017% * 0.2490% (0.70 0.02 0.02) = 0.000% HG LEU 17 - HZ PHE 34 14.79 +/- 2.89 0.020% * 0.1058% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 110 - HZ PHE 34 22.29 +/- 3.78 0.002% * 0.1942% (0.55 0.02 0.02) = 0.000% HG2 LYS+ 110 - HZ PHE 34 22.24 +/- 3.89 0.002% * 0.1804% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 60 - HZ PHE 34 22.66 +/- 2.61 0.002% * 0.1287% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 78 - HZ PHE 34 23.14 +/- 2.92 0.002% * 0.0764% (0.21 0.02 0.02) = 0.000% T HD3 LYS+ 60 - HZ PHE 34 23.47 +/- 2.48 0.001% * 0.0855% (0.24 0.02 0.02) = 0.000% Distance limit 5.17 A violated in 0 structures by 0.00 A, kept. Peak 333 (1.32, 7.33, 128.67 ppm): 5 chemical-shift based assignments, quality = 0.343, support = 0.0192, residual support = 0.0192: QG2 THR 46 - HZ PHE 34 6.13 +/- 1.75 96.332% * 15.0469% (0.36 0.02 0.02) = 95.930% kept HB2 LEU 17 - HZ PHE 34 14.84 +/- 1.80 2.885% * 13.6757% (0.33 0.02 0.02) = 2.612% HG LEU 74 - HZ PHE 34 17.39 +/- 1.31 0.453% * 26.3338% (0.63 0.02 0.02) = 0.790% QB ALA 103 - HZ PHE 34 19.15 +/- 1.90 0.258% * 37.0095% (0.88 0.02 0.02) = 0.631% HB2 LYS+ 55 - HZ PHE 34 22.72 +/- 3.00 0.072% * 7.9341% (0.19 0.02 0.02) = 0.038% Distance limit 5.03 A violated in 14 structures by 1.33 A, eliminated. Peak unassigned. Peak 334 (9.49, 7.15, 128.31 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 1.36, residual support = 58.2: * O HE1 TRP 51 - HD1 TRP 51 2.64 +/- 0.00 100.000% * 98.0573% (0.87 1.36 58.17) = 100.000% kept HN ALA 70 - HD1 TRP 51 23.68 +/- 1.08 0.000% * 1.6510% (0.99 0.02 0.02) = 0.000% HN HIS+ 98 - HD1 TRP 51 22.51 +/- 1.54 0.000% * 0.2917% (0.17 0.02 0.02) = 0.000% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 338 (7.16, 7.15, 128.32 ppm): 1 diagonal assignment: * HD1 TRP 51 - HD1 TRP 51 (0.95) kept Peak 341 (3.04, 7.15, 128.34 ppm): 2 chemical-shift based assignments, quality = 0.671, support = 3.25, residual support = 58.2: O HB2 TRP 51 - HD1 TRP 51 3.10 +/- 0.26 99.576% * 99.6248% (0.67 3.25 58.17) = 99.998% kept HA1 GLY 58 - HD1 TRP 51 8.38 +/- 0.80 0.424% * 0.3752% (0.41 0.02 0.96) = 0.002% Distance limit 5.11 A violated in 0 structures by 0.00 A, kept. Peak 342 (1.79, 7.15, 128.34 ppm): 13 chemical-shift based assignments, quality = 0.682, support = 1.25, residual support = 2.65: HB3 ARG+ 53 - HD1 TRP 51 3.34 +/- 1.05 99.645% * 83.7248% (0.68 1.25 2.65) = 99.993% kept HB3 LYS+ 63 - HD1 TRP 51 13.54 +/- 2.46 0.175% * 1.9137% (0.97 0.02 0.02) = 0.004% HG2 PRO 31 - HD1 TRP 51 13.85 +/- 1.02 0.074% * 1.9480% (0.99 0.02 0.02) = 0.002% HB3 LYS+ 44 - HD1 TRP 51 13.23 +/- 0.99 0.096% * 1.3411% (0.68 0.02 0.02) = 0.002% HB3 GLU- 18 - HD1 TRP 51 24.03 +/- 1.44 0.003% * 1.3411% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 113 - HD1 TRP 51 26.90 +/- 2.09 0.001% * 1.6935% (0.86 0.02 0.02) = 0.000% HD3 LYS+ 72 - HD1 TRP 51 22.69 +/- 1.46 0.003% * 0.3419% (0.17 0.02 0.02) = 0.000% HB3 PRO 116 - HD1 TRP 51 35.06 +/- 2.21 0.000% * 1.9351% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 108 - HD1 TRP 51 36.47 +/- 5.69 0.000% * 1.6307% (0.83 0.02 0.02) = 0.000% HB2 ARG+ 84 - HD1 TRP 51 28.70 +/- 3.51 0.001% * 0.3864% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 117 - HD1 TRP 51 37.35 +/- 2.57 0.000% * 1.6935% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 117 - HD1 TRP 51 37.62 +/- 2.73 0.000% * 1.5633% (0.80 0.02 0.02) = 0.000% HB2 GLU- 109 - HD1 TRP 51 35.25 +/- 6.16 0.000% * 0.4868% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 346 (7.22, 7.22, 127.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 350 (7.34, 7.20, 125.23 ppm): 6 chemical-shift based assignments, quality = 0.988, support = 1.43, residual support = 58.2: * O HZ2 TRP 51 - HH2 TRP 51 2.52 +/- 0.00 99.832% * 95.0090% (0.99 1.43 58.17) = 99.999% kept HN VAL 47 - HH2 TRP 51 7.60 +/- 0.77 0.161% * 0.7593% (0.56 0.02 2.60) = 0.001% QE PHE 34 - HH2 TRP 51 14.42 +/- 1.02 0.003% * 1.3293% (0.99 0.02 0.02) = 0.000% HZ PHE 34 - HH2 TRP 51 15.68 +/- 1.38 0.002% * 1.3293% (0.99 0.02 0.02) = 0.000% QD PHE 34 - HH2 TRP 51 16.09 +/- 0.89 0.002% * 0.8676% (0.64 0.02 0.02) = 0.000% HN ARG+ 84 - HH2 TRP 51 21.65 +/- 3.24 0.000% * 0.7056% (0.52 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 351 (6.74, 7.20, 125.26 ppm): 2 chemical-shift based assignments, quality = 0.992, support = 1.93, residual support = 58.2: * O HZ3 TRP 51 - HH2 TRP 51 2.44 +/- 0.00 99.999% * 99.1783% (0.99 1.93 58.17) = 100.000% kept QE TYR 83 - HH2 TRP 51 18.07 +/- 2.70 0.001% * 0.8217% (0.79 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 352 (0.58, 7.19, 125.29 ppm): 2 chemical-shift based assignments, quality = 0.877, support = 4.97, residual support = 33.3: T QD1 LEU 23 - HH2 TRP 51 2.10 +/- 0.38 99.999% * 99.8790% (0.88 4.97 33.31) = 100.000% kept T QD1 ILE 101 - HH2 TRP 51 16.19 +/- 1.92 0.001% * 0.1210% (0.26 0.02 0.02) = 0.000% Distance limit 5.47 A violated in 0 structures by 0.00 A, kept. Peak 353 (7.20, 7.43, 125.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 354 (7.21, 7.20, 125.10 ppm): 2 diagonal assignments: HH2 TRP 51 - HH2 TRP 51 (0.69) kept HN TRP 51 - HN TRP 51 (0.25) Peak 355 (7.47, 7.21, 124.95 ppm): 2 chemical-shift based assignments, quality = 0.245, support = 4.21, residual support = 58.1: HE3 TRP 51 - HN TRP 51 3.73 +/- 0.77 69.783% * 99.8237% (0.25 4.21 58.17) = 99.924% kept O HE3 TRP 51 - HH2 TRP 51 4.34 +/- 0.00 30.217% * 0.1763% (0.09 0.02 58.17) = 0.076% Distance limit 5.14 A violated in 2 structures by 0.02 A, kept. Peak 356 (6.93, 6.87, 124.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 357 (1.44, 12.99, 124.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 358 (7.37, 7.48, 122.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 359 (7.37, 7.41, 122.64 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 360 (7.37, 7.36, 122.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 361 (7.37, 7.32, 122.61 ppm): 2 chemical-shift based assignments, quality = 0.0416, support = 0.0169, residual support = 0.0169: HN GLU- 64 - HN VAL 47 12.54 +/- 1.02 97.125% * 13.7842% (0.05 0.02 0.02) = 84.379% kept HE22 GLN 102 - HN VAL 47 23.08 +/- 1.84 2.875% * 86.2158% (0.31 0.02 0.02) = 15.621% Distance limit 4.62 A violated in 20 structures by 7.92 A, eliminated. Peak unassigned. Peak 362 (7.37, 7.28, 122.66 ppm): 2 chemical-shift based assignments, quality = 0.00652, support = 0.0176, residual support = 0.0176: HN GLU- 64 - HN VAL 47 12.54 +/- 1.02 97.125% * 17.6535% (0.01 0.02 0.02) = 87.868% kept HE22 GLN 102 - HN VAL 47 23.08 +/- 1.84 2.875% * 82.3465% (0.03 0.02 0.02) = 12.132% Distance limit 5.25 A violated in 20 structures by 7.29 A, eliminated. Peak unassigned. Peak 363 (7.27, 7.36, 122.62 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 364 (7.37, 7.25, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 365 (7.51, 6.72, 122.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 366 (7.20, 6.72, 122.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (7.15, 7.14, 122.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 368 (6.73, 6.72, 122.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 369 (1.01, 6.72, 122.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 370 (0.89, 6.73, 122.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 371 (0.57, 6.72, 122.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 372 (7.10, 7.08, 121.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 373 (7.03, 6.99, 121.45 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 374 (6.99, 6.97, 121.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 375 (7.31, 7.30, 121.18 ppm): 1 diagonal assignment: HN ARG+ 84 - HN ARG+ 84 (0.44) kept Peak 376 (6.93, 6.91, 121.26 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 377 (7.66, 7.65, 120.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 378 (7.50, 7.49, 120.20 ppm): 1 diagonal assignment: * HE3 TRP 51 - HE3 TRP 51 (0.92) kept Peak 379 (6.72, 7.49, 120.23 ppm): 2 chemical-shift based assignments, quality = 0.361, support = 2.52, residual support = 58.2: O HZ3 TRP 51 - HE3 TRP 51 2.49 +/- 0.00 100.000% * 98.4068% (0.36 2.52 58.17) = 100.000% kept QE TYR 83 - HE3 TRP 51 20.36 +/- 2.25 0.000% * 1.5932% (0.74 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 380 (0.89, 7.49, 120.17 ppm): 15 chemical-shift based assignments, quality = 0.429, support = 0.946, residual support = 1.42: QG2 VAL 47 - HE3 TRP 51 5.23 +/- 1.12 53.494% * 48.3002% (0.78 1.72 2.60) = 54.838% kept QG1 VAL 47 - HE3 TRP 51 5.39 +/- 1.04 46.137% * 46.1160% (0.82 1.58 2.60) = 45.158% QD1 LEU 67 - HE3 TRP 51 13.73 +/- 1.37 0.139% * 0.5346% (0.75 0.02 0.02) = 0.002% HG13 ILE 68 - HE3 TRP 51 14.16 +/- 1.31 0.098% * 0.4805% (0.67 0.02 0.02) = 0.001% QG1 VAL 40 - HE3 TRP 51 15.48 +/- 0.48 0.049% * 0.5080% (0.71 0.02 0.02) = 0.001% QG1 VAL 80 - HE3 TRP 51 21.66 +/- 2.71 0.010% * 0.6934% (0.97 0.02 0.02) = 0.000% QG2 ILE 100 - HE3 TRP 51 17.53 +/- 2.75 0.040% * 0.1384% (0.19 0.02 0.02) = 0.000% HG LEU 74 - HE3 TRP 51 20.90 +/- 1.48 0.009% * 0.3751% (0.52 0.02 0.02) = 0.000% QG2 VAL 105 - HE3 TRP 51 24.04 +/- 2.92 0.005% * 0.6068% (0.85 0.02 0.02) = 0.000% QG2 VAL 87 - HE3 TRP 51 24.40 +/- 2.68 0.004% * 0.5080% (0.71 0.02 0.02) = 0.000% QG1 VAL 122 - HE3 TRP 51 26.06 +/- 2.20 0.002% * 0.6458% (0.90 0.02 0.02) = 0.000% QG2 VAL 73 - HE3 TRP 51 20.97 +/- 1.04 0.008% * 0.1225% (0.17 0.02 0.02) = 0.000% QG2 VAL 122 - HE3 TRP 51 25.91 +/- 2.63 0.003% * 0.3136% (0.44 0.02 0.02) = 0.000% QG2 VAL 125 - HE3 TRP 51 31.37 +/- 3.49 0.001% * 0.5346% (0.75 0.02 0.02) = 0.000% QD1 LEU 90 - HE3 TRP 51 28.68 +/- 2.90 0.001% * 0.1225% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 8 structures by 0.40 A, eliminated. Peak unassigned. Peak 411 (7.00, 5.54, 120.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 446 (3.07, 7.00, 119.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 447 (3.04, 7.09, 119.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 448 (2.97, 6.92, 119.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 452 (6.93, 12.85, 119.67 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 460 (6.92, 7.26, 119.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 474 (2.17, 6.73, 118.66 ppm): 10 chemical-shift based assignments, quality = 0.857, support = 2.25, residual support = 24.2: HB2 ASP- 82 - QE TYR 83 3.84 +/- 1.15 56.446% * 95.8249% (0.86 2.26 24.32) = 99.692% kept HB3 LYS+ 78 - QE TYR 83 4.41 +/- 0.81 21.689% * 0.3231% (0.33 0.02 2.70) = 0.129% HB3 GLU- 75 - QE TYR 83 5.44 +/- 1.43 11.952% * 0.4046% (0.41 0.02 0.02) = 0.089% HG2 GLN 102 - QE TYR 83 8.40 +/- 2.33 2.116% * 0.8743% (0.89 0.02 0.02) = 0.034% HG2 PRO 104 - QE TYR 83 8.81 +/- 2.20 1.621% * 0.8743% (0.89 0.02 0.02) = 0.026% HB VAL 99 - QE TYR 83 7.20 +/- 2.04 2.144% * 0.3894% (0.39 0.02 0.02) = 0.015% HG3 GLN 102 - QE TYR 83 8.98 +/- 2.23 3.676% * 0.1461% (0.15 0.02 0.02) = 0.010% HB3 PRO 104 - QE TYR 83 9.95 +/- 2.16 0.344% * 0.6878% (0.70 0.02 0.02) = 0.004% HG2 MET 126 - QE TYR 83 21.41 +/- 6.10 0.008% * 0.2109% (0.21 0.02 0.02) = 0.000% HA1 GLY 58 - QE TYR 83 18.38 +/- 2.32 0.003% * 0.2648% (0.27 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 1 structures by 0.13 A, kept. Peak 475 (7.06, 6.73, 118.61 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.87, residual support = 71.3: * O T QD TYR 83 - QE TYR 83 2.26 +/- 0.00 99.214% * 99.7353% (0.87 2.87 71.29) = 99.998% kept QE PHE 21 - QE TYR 83 9.08 +/- 2.06 0.786% * 0.2647% (0.33 0.02 0.02) = 0.002% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 477 (6.74, 6.73, 118.64 ppm): 1 diagonal assignment: * QE TYR 83 - QE TYR 83 (0.94) kept Peak 479 (2.39, 6.73, 118.60 ppm): 3 chemical-shift based assignments, quality = 0.846, support = 0.9, residual support = 2.7: T HB2 LYS+ 78 - QE TYR 83 3.41 +/- 0.77 99.983% * 96.0862% (0.85 0.90 2.70) = 100.000% kept HB3 ASP- 28 - QE TYR 83 18.98 +/- 2.46 0.008% * 2.3123% (0.92 0.02 0.02) = 0.000% HA1 GLY 58 - QE TYR 83 18.38 +/- 2.32 0.009% * 1.6015% (0.63 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 480 (0.90, 6.73, 118.58 ppm): 13 chemical-shift based assignments, quality = 0.514, support = 2.05, residual support = 19.4: HG LEU 74 - QE TYR 83 4.60 +/- 0.96 45.177% * 87.3140% (0.52 2.08 19.73) = 98.466% kept QG1 VAL 80 - QE TYR 83 4.70 +/- 0.79 40.986% * 1.2608% (0.78 0.02 5.09) = 1.290% QG2 VAL 73 - QE TYR 83 6.43 +/- 1.93 10.067% * 0.5665% (0.35 0.02 0.02) = 0.142% QD1 LEU 67 - QE TYR 83 8.57 +/- 1.12 1.102% * 1.4567% (0.91 0.02 0.02) = 0.040% QG1 VAL 122 - QE TYR 83 10.91 +/- 3.28 0.612% * 1.0368% (0.64 0.02 0.02) = 0.016% HG13 ILE 68 - QE TYR 83 10.79 +/- 1.47 0.358% * 1.3934% (0.87 0.02 0.02) = 0.012% QG1 VAL 40 - QE TYR 83 10.55 +/- 2.22 0.508% * 0.6767% (0.42 0.02 0.02) = 0.009% QG2 VAL 105 - QE TYR 83 11.30 +/- 1.65 0.194% * 1.5061% (0.94 0.02 0.02) = 0.007% QG2 VAL 122 - QE TYR 83 10.91 +/- 3.39 0.561% * 0.3361% (0.21 0.02 0.02) = 0.005% QG2 VAL 87 - QE TYR 83 12.54 +/- 1.57 0.129% * 1.4279% (0.89 0.02 0.02) = 0.005% QG1 VAL 47 - QE TYR 83 13.43 +/- 1.87 0.110% * 1.4961% (0.93 0.02 0.02) = 0.004% QG2 VAL 47 - QE TYR 83 13.80 +/- 1.96 0.097% * 0.7942% (0.49 0.02 0.02) = 0.002% QG2 VAL 125 - QE TYR 83 15.43 +/- 4.62 0.098% * 0.7347% (0.46 0.02 0.02) = 0.002% Distance limit 4.89 A violated in 4 structures by 0.23 A, kept. Peak 482 (7.09, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 489 (6.79, 6.79, 118.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 495 (7.92, 7.89, 116.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 497 (7.48, 7.61, 114.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 498 (7.47, 7.46, 114.85 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 499 (7.34, 7.47, 114.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 500 (7.34, 7.33, 114.77 ppm): 1 diagonal assignment: * HZ2 TRP 51 - HZ2 TRP 51 (0.92) kept Peak 502 (7.21, 7.46, 114.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 503 (7.20, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 1.43, residual support = 58.2: * O HH2 TRP 51 - HZ2 TRP 51 2.52 +/- 0.00 97.055% * 98.4031% (0.96 1.43 58.17) = 99.988% kept HN TRP 51 - HZ2 TRP 51 5.98 +/- 0.42 0.597% * 1.2375% (0.87 0.02 58.17) = 0.008% HH2 TRP 51 - HN ILE 48 5.17 +/- 0.71 1.839% * 0.1893% (0.13 0.02 2.89) = 0.004% HN TRP 51 - HN ILE 48 6.21 +/- 0.52 0.509% * 0.1701% (0.12 0.02 2.89) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 504 (7.92, 7.87, 113.92 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 505 (7.92, 7.95, 111.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 506 (7.93, 7.89, 112.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 507 (7.88, 7.83, 111.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 508 (8.02, 7.98, 111.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 509 (7.92, 7.89, 111.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 510 (4.81, 5.49, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 511 (4.81, 5.39, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 512 (4.83, 5.33, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 513 (4.82, 5.23, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 514 (4.82, 5.18, 111.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 515 (4.81, 5.13, 111.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 516 (4.59, 5.13, 111.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 517 (5.03, 7.32, 133.43 ppm): 2 chemical-shift based assignments, quality = 0.519, support = 2.81, residual support = 50.5: * HA PHE 34 - QD PHE 34 2.92 +/- 0.29 99.895% * 99.7636% (0.52 2.81 50.48) = 100.000% kept HA ILE 68 - QD PHE 34 9.62 +/- 0.69 0.105% * 0.2364% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 518 (7.04, 6.85, 129.44 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 1.0, residual support = 20.7: * O QE PHE 21 - HZ PHE 21 2.18 +/- 0.00 99.976% * 98.9495% (0.97 1.00 20.73) = 100.000% kept QD TYR 83 - HZ PHE 21 9.91 +/- 1.69 0.024% * 1.0505% (0.52 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 519 (6.74, 7.05, 133.60 ppm): 2 chemical-shift based assignments, quality = 0.81, support = 2.87, residual support = 71.3: * O QE TYR 83 - QD TYR 83 2.26 +/- 0.00 99.999% * 99.1732% (0.81 2.87 71.29) = 100.000% kept HZ3 TRP 51 - QD TYR 83 17.99 +/- 2.04 0.001% * 0.8268% (0.97 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 522 (2.98, 7.08, 133.60 ppm): 6 chemical-shift based assignments, quality = 0.261, support = 0.014, residual support = 0.014: HB3 ASN 76 - QD TYR 83 8.87 +/- 1.77 69.416% * 18.2215% (0.37 0.02 0.02) = 69.999% kept HB2 PHE 21 - QD TYR 83 11.93 +/- 1.78 16.818% * 17.2752% (0.35 0.02 0.02) = 16.078% HE3 LYS+ 113 - QD TYR 83 15.28 +/- 3.25 10.479% * 19.2197% (0.39 0.02 0.02) = 11.146% HE2 LYS+ 117 - QD TYR 83 19.68 +/- 2.82 1.795% * 19.0920% (0.39 0.02 0.02) = 1.896% HA1 GLY 58 - QD TYR 83 18.51 +/- 1.94 1.352% * 10.1022% (0.21 0.02 0.02) = 0.756% HE3 LYS+ 55 - QD TYR 83 26.88 +/- 2.54 0.141% * 16.0894% (0.33 0.02 0.02) = 0.125% Distance limit 5.50 A violated in 19 structures by 3.47 A, eliminated. Peak unassigned. Peak 523 (3.86, 7.32, 133.43 ppm): 9 chemical-shift based assignments, quality = 0.381, support = 0.0126, residual support = 0.0126: HA LYS+ 44 - QD PHE 34 10.46 +/- 0.74 62.078% * 11.3053% (0.61 0.02 0.02) = 62.952% kept HB2 SER 85 - QD PHE 34 16.81 +/- 5.02 11.563% * 11.9187% (0.64 0.02 0.02) = 12.362% T HA ILE 48 - QD PHE 34 14.26 +/- 0.75 9.509% * 8.5316% (0.46 0.02 0.02) = 7.277% HD3 PRO 86 - QD PHE 34 17.10 +/- 3.51 4.370% * 15.9817% (0.86 0.02 0.02) = 6.265% HA VAL 87 - QD PHE 34 19.90 +/- 5.03 3.938% * 17.0077% (0.91 0.02 0.02) = 6.008% HD2 PRO 86 - QD PHE 34 17.52 +/- 4.16 4.578% * 4.5941% (0.25 0.02 0.02) = 1.887% HB3 SER 88 - QD PHE 34 21.82 +/- 4.30 0.980% * 18.0594% (0.97 0.02 0.02) = 1.588% HD2 PRO 116 - QD PHE 34 19.09 +/- 2.29 1.716% * 5.6866% (0.30 0.02 0.02) = 0.875% HA VAL 125 - QD PHE 34 25.77 +/- 4.42 1.267% * 6.9148% (0.37 0.02 0.02) = 0.786% Distance limit 5.50 A violated in 20 structures by 4.96 A, eliminated. Peak unassigned. Peak 524 (8.75, 7.32, 133.43 ppm): 4 chemical-shift based assignments, quality = 0.639, support = 4.04, residual support = 50.5: * HN PHE 34 - QD PHE 34 2.74 +/- 0.31 99.992% * 98.2503% (0.64 4.04 50.48) = 100.000% kept HN VAL 62 - QD PHE 34 16.23 +/- 1.12 0.004% * 0.6284% (0.82 0.02 0.02) = 0.000% HN ILE 101 - QD PHE 34 16.04 +/- 1.34 0.004% * 0.5750% (0.75 0.02 0.02) = 0.000% HN GLU- 56 - QD PHE 34 19.83 +/- 2.26 0.001% * 0.5463% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 525 (3.69, 7.15, 128.34 ppm): 4 chemical-shift based assignments, quality = 0.966, support = 2.92, residual support = 10.0: HD2 PRO 52 - HD1 TRP 51 4.80 +/- 0.61 74.232% * 98.2003% (0.97 2.93 10.06) = 99.768% kept HA ILE 48 - HD1 TRP 51 6.06 +/- 0.82 22.995% * 0.6763% (0.98 0.02 2.89) = 0.213% HA SER 27 - HD1 TRP 51 8.68 +/- 0.84 2.768% * 0.5169% (0.75 0.02 0.02) = 0.020% HA LYS+ 81 - HD1 TRP 51 28.63 +/- 5.17 0.005% * 0.6065% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 526 (9.50, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 1.2, residual support = 58.2: * O HE1 TRP 51 - HZ2 TRP 51 2.85 +/- 0.00 99.669% * 98.0652% (0.98 1.20 58.17) = 99.999% kept HE1 TRP 51 - HN ILE 48 7.84 +/- 1.03 0.326% * 0.2287% (0.14 0.02 2.89) = 0.001% HN ALA 70 - HZ2 TRP 51 20.43 +/- 1.16 0.001% * 1.4967% (0.90 0.02 0.02) = 0.000% HN ALA 70 - HN ILE 48 15.65 +/- 0.87 0.004% * 0.2093% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 527 (1.96, 7.33, 114.77 ppm): 20 chemical-shift based assignments, quality = 0.373, support = 0.0153, residual support = 0.0153: HB3 LYS+ 55 - HZ2 TRP 51 7.77 +/- 1.48 39.554% * 6.7293% (0.49 0.02 0.02) = 76.678% kept HG3 PRO 31 - HN ILE 48 7.30 +/- 0.50 53.072% * 1.0170% (0.07 0.02 0.02) = 15.550% HG3 PRO 31 - HZ2 TRP 51 12.44 +/- 0.87 2.795% * 7.2735% (0.53 0.02 0.02) = 5.857% HB3 LYS+ 55 - HN ILE 48 11.58 +/- 1.45 3.889% * 0.9409% (0.07 0.02 0.02) = 1.054% HB VAL 73 - HZ2 TRP 51 23.76 +/- 1.68 0.058% * 12.7619% (0.92 0.02 0.02) = 0.212% HB3 GLU- 109 - HZ2 TRP 51 31.36 +/- 5.83 0.048% * 13.0777% (0.94 0.02 0.02) = 0.180% HG3 PRO 104 - HZ2 TRP 51 26.45 +/- 1.79 0.030% * 11.9920% (0.87 0.02 0.02) = 0.102% HB2 GLU- 75 - HZ2 TRP 51 24.49 +/- 2.34 0.054% * 4.2670% (0.31 0.02 0.02) = 0.066% HB VAL 73 - HN ILE 48 20.66 +/- 1.03 0.116% * 1.7845% (0.13 0.02 0.02) = 0.060% HG3 PRO 116 - HZ2 TRP 51 29.78 +/- 2.30 0.015% * 11.5475% (0.83 0.02 0.02) = 0.050% HB VAL 122 - HZ2 TRP 51 31.24 +/- 3.19 0.012% * 12.7619% (0.92 0.02 0.02) = 0.045% HB2 LYS+ 108 - HZ2 TRP 51 33.34 +/- 5.43 0.022% * 5.1886% (0.37 0.02 0.02) = 0.033% HG3 PRO 104 - HN ILE 48 23.29 +/- 1.19 0.054% * 1.6768% (0.12 0.02 0.02) = 0.026% HB3 GLU- 109 - HN ILE 48 28.73 +/- 4.82 0.040% * 1.8286% (0.13 0.02 0.02) = 0.021% HG2 PRO 112 - HZ2 TRP 51 26.34 +/- 2.95 0.033% * 2.1331% (0.15 0.02 0.02) = 0.021% HB2 GLU- 75 - HN ILE 48 22.17 +/- 1.53 0.081% * 0.5966% (0.04 0.02 0.02) = 0.014% HG3 PRO 116 - HN ILE 48 26.85 +/- 1.35 0.025% * 1.6146% (0.12 0.02 0.02) = 0.012% HB VAL 122 - HN ILE 48 28.01 +/- 2.34 0.021% * 1.7845% (0.13 0.02 0.02) = 0.011% HG2 PRO 112 - HN ILE 48 23.18 +/- 2.37 0.063% * 0.2983% (0.02 0.02 0.02) = 0.005% HB2 LYS+ 108 - HN ILE 48 30.77 +/- 4.28 0.018% * 0.7255% (0.05 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 18 structures by 2.40 A, eliminated. Peak unassigned. Peak 528 (0.58, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.8, support = 3.22, residual support = 33.3: QD1 LEU 23 - HZ2 TRP 51 2.90 +/- 0.76 91.112% * 99.5515% (0.80 3.22 33.31) = 99.992% kept QD1 LEU 23 - HN ILE 48 4.98 +/- 0.70 8.869% * 0.0865% (0.11 0.02 0.02) = 0.008% QD1 ILE 101 - HZ2 TRP 51 17.74 +/- 1.96 0.006% * 0.3176% (0.41 0.02 0.02) = 0.000% QD1 ILE 101 - HN ILE 48 15.44 +/- 1.71 0.013% * 0.0444% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.39, 7.15, 128.34 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.02, residual support = 58.1: * HA TRP 51 - HD1 TRP 51 4.07 +/- 0.19 83.086% * 96.4951% (0.92 3.03 58.17) = 99.915% kept HA ASN 57 - HD1 TRP 51 6.99 +/- 1.78 11.260% * 0.5153% (0.75 0.02 0.14) = 0.072% HA2 GLY 26 - HD1 TRP 51 6.81 +/- 0.96 5.261% * 0.1681% (0.24 0.02 0.02) = 0.011% HA THR 24 - HD1 TRP 51 11.06 +/- 1.34 0.286% * 0.1875% (0.27 0.02 0.02) = 0.001% HA LYS+ 60 - HD1 TRP 51 13.27 +/- 1.38 0.099% * 0.4362% (0.63 0.02 0.02) = 0.001% HA THR 38 - HD1 TRP 51 21.12 +/- 1.21 0.005% * 0.3547% (0.51 0.02 0.02) = 0.000% HA ALA 37 - HD1 TRP 51 25.27 +/- 1.02 0.002% * 0.4896% (0.71 0.02 0.02) = 0.000% HA THR 95 - HD1 TRP 51 28.44 +/- 1.49 0.001% * 0.5848% (0.85 0.02 0.02) = 0.000% HA SER 88 - HD1 TRP 51 36.09 +/- 3.26 0.000% * 0.6507% (0.94 0.02 0.02) = 0.000% HA LYS+ 117 - HD1 TRP 51 37.45 +/- 1.89 0.000% * 0.1181% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 530 (3.04, 7.49, 120.17 ppm): 2 chemical-shift based assignments, quality = 0.593, support = 2.93, residual support = 58.2: O T HB2 TRP 51 - HE3 TRP 51 3.64 +/- 0.34 98.608% * 99.5343% (0.59 2.93 58.17) = 99.993% kept HA1 GLY 58 - HE3 TRP 51 8.58 +/- 1.10 1.392% * 0.4657% (0.41 0.02 0.96) = 0.007% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.69, 7.49, 120.17 ppm): 4 chemical-shift based assignments, quality = 0.977, support = 2.16, residual support = 2.89: HA ILE 48 - HE3 TRP 51 3.13 +/- 0.71 92.730% * 97.6013% (0.98 2.16 2.89) = 99.939% kept HA SER 27 - HE3 TRP 51 6.12 +/- 0.79 4.935% * 0.6912% (0.75 0.02 0.02) = 0.038% HD2 PRO 52 - HE3 TRP 51 6.27 +/- 0.62 2.334% * 0.8964% (0.97 0.02 10.06) = 0.023% HA LYS+ 81 - HE3 TRP 51 24.92 +/- 4.98 0.001% * 0.8111% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.40, 7.49, 120.17 ppm): 10 chemical-shift based assignments, quality = 0.514, support = 2.94, residual support = 58.1: HA TRP 51 - HE3 TRP 51 4.66 +/- 0.21 91.750% * 94.6457% (0.51 2.94 58.17) = 99.955% kept HA ASN 57 - HE3 TRP 51 9.35 +/- 2.14 6.320% * 0.3772% (0.30 0.02 0.14) = 0.027% HA THR 24 - HE3 TRP 51 9.72 +/- 1.15 1.646% * 0.8873% (0.71 0.02 0.02) = 0.017% HA LYS+ 66 - HE3 TRP 51 14.90 +/- 1.18 0.097% * 0.5479% (0.44 0.02 0.02) = 0.001% HA LYS+ 60 - HE3 TRP 51 13.89 +/- 1.34 0.147% * 0.2721% (0.22 0.02 0.02) = 0.000% HA THR 95 - HE3 TRP 51 24.14 +/- 1.50 0.005% * 1.1793% (0.94 0.02 0.02) = 0.000% HA THR 38 - HE3 TRP 51 18.36 +/- 0.66 0.025% * 0.1885% (0.15 0.02 0.02) = 0.000% HA ALA 37 - HE3 TRP 51 22.41 +/- 0.66 0.008% * 0.3398% (0.27 0.02 0.02) = 0.000% HA SER 88 - HE3 TRP 51 31.89 +/- 3.03 0.001% * 1.0600% (0.85 0.02 0.02) = 0.000% HA CYS 121 - HE3 TRP 51 31.42 +/- 2.44 0.001% * 0.5024% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 533 (6.92, 6.92, 119.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 534 (7.01, 7.00, 119.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 535 (7.09, 7.09, 119.91 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 536 (8.10, 6.73, 118.61 ppm): 5 chemical-shift based assignments, quality = 0.525, support = 0.0111, residual support = 0.0111: HN VAL 122 - QE TYR 83 13.42 +/- 3.01 37.278% * 34.7795% (0.95 0.02 0.02) = 55.427% kept HN CYS 121 - QE TYR 83 14.84 +/- 3.22 23.491% * 15.9077% (0.43 0.02 0.02) = 15.976% HN SER 88 - QE TYR 83 15.75 +/- 1.88 17.680% * 20.0883% (0.55 0.02 0.02) = 15.183% HN LYS+ 110 - QE TYR 83 16.59 +/- 2.01 10.340% * 15.9077% (0.43 0.02 0.02) = 7.032% HN GLY 26 - QE TYR 83 18.87 +/- 2.86 11.210% * 13.3168% (0.36 0.02 0.02) = 6.382% Distance limit 5.50 A violated in 20 structures by 7.92 A, eliminated. Peak unassigned. Peak 537 (2.45, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 538 (0.92, 6.78, 118.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 539 (7.48, 7.46, 114.83 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 540 (0.69, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 541 (1.23, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 542 (1.64, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 543 (3.12, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 544 (4.98, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (6.94, 6.94, 119.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 546 (3.95, 6.73, 118.60 ppm): 9 chemical-shift based assignments, quality = 0.203, support = 1.39, residual support = 12.8: HA LEU 74 - QE TYR 83 5.56 +/- 1.41 54.288% * 55.3560% (0.31 2.13 19.73) = 65.053% kept HB3 SER 77 - QE TYR 83 6.27 +/- 1.49 42.029% * 38.3540% (0.81 0.57 0.23) = 34.895% HB THR 96 - QE TYR 83 9.68 +/- 1.67 2.093% * 0.4230% (0.25 0.02 0.02) = 0.019% HA VAL 122 - QE TYR 83 14.12 +/- 3.61 0.467% * 0.8613% (0.52 0.02 0.02) = 0.009% HA ALA 93 - QE TYR 83 13.55 +/- 2.16 0.341% * 1.1048% (0.67 0.02 0.02) = 0.008% HB3 CYS 121 - QE TYR 83 14.57 +/- 3.49 0.467% * 0.6821% (0.41 0.02 0.02) = 0.007% HA LYS+ 44 - QE TYR 83 13.98 +/- 1.31 0.164% * 1.4596% (0.88 0.02 0.02) = 0.005% HA1 GLY 114 - QE TYR 83 14.60 +/- 1.63 0.121% * 1.5079% (0.91 0.02 0.02) = 0.004% HA ILE 48 - QE TYR 83 18.78 +/- 1.94 0.030% * 0.2513% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.64 A, eliminated. Peak unassigned. Peak 547 (4.70, 6.73, 118.60 ppm): 6 chemical-shift based assignments, quality = 0.283, support = 2.22, residual support = 71.3: HA TYR 83 - QE TYR 83 5.10 +/- 0.36 99.080% * 92.1959% (0.28 2.22 71.29) = 99.986% kept HA2 GLY 30 - QE TYR 83 14.90 +/- 2.00 0.347% * 1.2088% (0.41 0.02 0.02) = 0.005% HA ASN 119 - QE TYR 83 17.86 +/- 3.30 0.163% * 1.9578% (0.67 0.02 0.02) = 0.004% HA THR 61 - QE TYR 83 17.40 +/- 2.55 0.107% * 2.2520% (0.77 0.02 0.02) = 0.003% HA ASN 89 - QE TYR 83 18.11 +/- 2.30 0.108% * 1.8520% (0.63 0.02 0.02) = 0.002% HA PRO 31 - QE TYR 83 15.07 +/- 1.36 0.195% * 0.5336% (0.18 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 4 structures by 0.03 A, kept. Peak 548 (0.46, 6.73, 118.58 ppm): 3 chemical-shift based assignments, quality = 0.717, support = 3.66, residual support = 19.7: QD2 LEU 74 - QE TYR 83 3.69 +/- 1.16 97.972% * 98.8683% (0.72 3.66 19.73) = 99.988% kept QG2 ILE 68 - QE TYR 83 8.90 +/- 1.38 1.630% * 0.5659% (0.75 0.02 0.02) = 0.010% QD2 LEU 43 - QE TYR 83 11.58 +/- 1.94 0.399% * 0.5659% (0.75 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 549 (-0.05, 6.73, 118.58 ppm): 1 chemical-shift based assignment, quality = 0.682, support = 3.66, residual support = 19.7: T QD1 LEU 74 - QE TYR 83 3.85 +/- 1.02 100.000% *100.0000% (0.68 3.66 19.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 550 (2.32, 7.06, 133.69 ppm): 5 chemical-shift based assignments, quality = 0.662, support = 3.74, residual support = 71.3: O T HB2 TYR 83 - QD TYR 83 2.58 +/- 0.14 99.967% * 97.9366% (0.66 3.74 71.29) = 100.000% kept HB3 PRO 86 - QD TYR 83 11.08 +/- 0.70 0.018% * 0.7549% (0.96 0.02 0.02) = 0.000% HB2 PRO 86 - QD TYR 83 12.12 +/- 0.73 0.010% * 0.3131% (0.40 0.02 0.02) = 0.000% HG3 GLU- 64 - QD TYR 83 14.85 +/- 1.82 0.004% * 0.5821% (0.74 0.02 0.02) = 0.000% HA1 GLY 58 - QD TYR 83 18.51 +/- 1.94 0.001% * 0.4132% (0.52 0.02 0.02) = 0.000% Distance limit 5.00 A violated in 0 structures by 0.00 A, kept. Peak 551 (1.68, 7.06, 133.69 ppm): 4 chemical-shift based assignments, quality = 0.329, support = 3.12, residual support = 14.9: HG3 ARG+ 84 - QD TYR 83 4.95 +/- 0.22 94.445% * 96.4839% (0.33 3.12 14.87) = 99.980% kept HB3 MET 97 - QD TYR 83 9.15 +/- 1.65 5.495% * 0.3173% (0.17 0.02 0.02) = 0.019% HB3 MET 126 - QD TYR 83 21.30 +/- 5.30 0.055% * 1.4506% (0.77 0.02 0.02) = 0.001% HD3 LYS+ 55 - QD TYR 83 26.17 +/- 2.20 0.005% * 1.7483% (0.93 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 552 (0.90, 7.06, 133.69 ppm): 12 chemical-shift based assignments, quality = 0.657, support = 0.744, residual support = 5.05: QG1 VAL 80 - QD TYR 83 3.99 +/- 0.54 74.478% * 77.2054% (0.66 0.75 5.09) = 99.232% kept HG LEU 74 - QD TYR 83 5.66 +/- 0.93 16.294% * 1.7015% (0.55 0.02 19.73) = 0.478% QG2 VAL 73 - QD TYR 83 7.72 +/- 1.90 5.073% * 1.5769% (0.51 0.02 0.02) = 0.138% QD1 LEU 67 - QD TYR 83 9.01 +/- 1.10 0.891% * 2.9972% (0.96 0.02 0.02) = 0.046% QG1 VAL 122 - QD TYR 83 10.46 +/- 2.89 0.951% * 1.5769% (0.51 0.02 0.02) = 0.026% HG13 ILE 68 - QD TYR 83 9.80 +/- 1.37 0.504% * 2.9707% (0.96 0.02 0.02) = 0.026% QG2 VAL 105 - QD TYR 83 10.81 +/- 1.44 0.321% * 2.9379% (0.95 0.02 0.02) = 0.016% QG2 VAL 87 - QD TYR 83 11.07 +/- 1.28 0.267% * 2.9906% (0.96 0.02 0.02) = 0.014% QG1 VAL 40 - QD TYR 83 10.21 +/- 2.41 0.811% * 0.9251% (0.30 0.02 0.02) = 0.013% QG1 VAL 47 - QD TYR 83 12.80 +/- 1.52 0.112% * 2.9707% (0.96 0.02 0.02) = 0.006% QG2 VAL 125 - QD TYR 83 15.37 +/- 4.06 0.195% * 1.0224% (0.33 0.02 0.02) = 0.003% QG2 VAL 47 - QD TYR 83 13.18 +/- 1.68 0.104% * 1.1249% (0.36 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 553 (0.46, 7.06, 133.69 ppm): 3 chemical-shift based assignments, quality = 0.736, support = 2.0, residual support = 19.7: QD2 LEU 74 - QD TYR 83 4.38 +/- 1.10 90.376% * 97.9475% (0.74 2.00 19.73) = 99.889% kept QG2 ILE 68 - QD TYR 83 8.13 +/- 1.69 8.299% * 1.0263% (0.77 0.02 0.02) = 0.096% QD2 LEU 43 - QD TYR 83 10.95 +/- 2.08 1.326% * 1.0263% (0.77 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 554 (-0.05, 7.06, 133.69 ppm): 1 chemical-shift based assignment, quality = 0.7, support = 2.0, residual support = 19.7: T QD1 LEU 74 - QD TYR 83 4.57 +/- 0.88 100.000% *100.0000% (0.70 2.00 19.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 555 (7.20, 7.20, 125.23 ppm): 1 diagonal assignment: * HH2 TRP 51 - HH2 TRP 51 (1.00) kept Peak 556 (6.75, 7.33, 114.77 ppm): 4 chemical-shift based assignments, quality = 0.978, support = 1.76, residual support = 58.1: O HZ3 TRP 51 - HZ2 TRP 51 4.30 +/- 0.00 57.564% * 98.9504% (0.98 1.76 58.17) = 99.885% kept HZ3 TRP 51 - HN ILE 48 4.58 +/- 0.51 42.409% * 0.1544% (0.13 0.02 2.89) = 0.115% QE TYR 83 - HZ2 TRP 51 19.59 +/- 2.79 0.010% * 0.7870% (0.69 0.02 0.02) = 0.000% QE TYR 83 - HN ILE 48 17.32 +/- 1.59 0.017% * 0.1082% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 557 (1.63, 7.19, 125.29 ppm): 11 chemical-shift based assignments, quality = 0.948, support = 1.5, residual support = 33.3: HG LEU 23 - HH2 TRP 51 3.42 +/- 1.03 98.087% * 92.6743% (0.95 1.50 33.31) = 99.990% kept HB3 ARG+ 22 - HH2 TRP 51 9.09 +/- 0.88 1.658% * 0.4225% (0.32 0.02 0.02) = 0.008% HB2 LEU 67 - HH2 TRP 51 12.17 +/- 1.71 0.148% * 1.2359% (0.95 0.02 0.02) = 0.002% HB ILE 100 - HH2 TRP 51 18.43 +/- 2.81 0.020% * 1.2359% (0.95 0.02 0.02) = 0.000% HB3 MET 97 - HH2 TRP 51 15.83 +/- 1.24 0.035% * 0.3444% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 78 - HH2 TRP 51 23.01 +/- 6.12 0.009% * 1.0346% (0.79 0.02 0.02) = 0.000% HG12 ILE 101 - HH2 TRP 51 20.57 +/- 2.12 0.007% * 1.2359% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 32 - HH2 TRP 51 16.03 +/- 1.51 0.023% * 0.2758% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 110 - HH2 TRP 51 27.37 +/- 5.28 0.004% * 0.6029% (0.46 0.02 0.02) = 0.000% HB3 LEU 17 - HH2 TRP 51 21.19 +/- 1.57 0.005% * 0.3823% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 110 - HH2 TRP 51 27.25 +/- 5.23 0.003% * 0.5553% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 558 (1.00, 7.19, 125.29 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 0.0158, residual support = 0.0158: QG1 VAL 99 - HH2 TRP 51 12.96 +/- 1.99 77.299% * 35.4412% (0.69 0.02 0.02) = 78.883% kept HG LEU 74 - HH2 TRP 51 18.19 +/- 1.64 11.386% * 40.8019% (0.79 0.02 0.02) = 13.377% HG13 ILE 100 - HH2 TRP 51 19.52 +/- 3.21 11.316% * 23.7569% (0.46 0.02 0.02) = 7.740% Distance limit 5.50 A violated in 20 structures by 7.46 A, eliminated. Peak unassigned. Peak 560 (7.11, 7.32, 133.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (0.01, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.738, support = 1.21, residual support = 3.49: QG2 ILE 19 - QE PHE 34 5.14 +/- 0.24 100.000% *100.0000% (0.74 1.21 3.49) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 562 (-0.11, 7.34, 131.43 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 0.75, residual support = 2.07: T QD1 LEU 43 - QE PHE 34 3.82 +/- 0.67 100.000% *100.0000% (0.80 0.75 2.07) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 563 (0.01, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.8, support = 0.02, residual support = 3.49: QG2 ILE 19 - QD PHE 34 6.49 +/- 0.37 100.000% *100.0000% (0.80 0.02 3.49) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 0.99 A, eliminated. Peak unassigned. Peak 564 (-0.12, 7.32, 133.42 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.75, residual support = 2.07: T QD1 LEU 43 - QD PHE 34 3.95 +/- 0.64 100.000% *100.0000% (0.41 0.75 2.07) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 565 (3.16, 7.34, 131.42 ppm): 6 chemical-shift based assignments, quality = 0.899, support = 2.41, residual support = 50.4: T HB3 PHE 34 - QE PHE 34 4.47 +/- 0.04 86.849% * 97.6616% (0.90 2.41 50.48) = 99.899% kept HD3 PRO 35 - QE PHE 34 6.27 +/- 0.30 11.800% * 0.6863% (0.76 0.02 0.02) = 0.095% HB3 HIS+ 98 - QE PHE 34 10.87 +/- 2.26 1.200% * 0.3217% (0.36 0.02 0.02) = 0.005% HD3 ARG+ 84 - QE PHE 34 15.89 +/- 2.81 0.080% * 0.5888% (0.65 0.02 0.02) = 0.001% HD2 ARG+ 53 - QE PHE 34 19.93 +/- 2.43 0.018% * 0.5545% (0.62 0.02 0.02) = 0.000% T HA1 GLY 58 - QE PHE 34 15.80 +/- 1.38 0.053% * 0.1871% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 566 (2.61, 7.34, 131.42 ppm): 6 chemical-shift based assignments, quality = 0.5, support = 2.42, residual support = 50.4: T HB2 PHE 34 - QE PHE 34 4.46 +/- 0.04 94.385% * 94.3795% (0.50 2.42 50.48) = 99.935% kept HB3 ASP- 36 - QE PHE 34 8.53 +/- 1.17 3.683% * 0.8072% (0.52 0.02 0.02) = 0.033% HE2 LYS+ 20 - QE PHE 34 10.29 +/- 1.41 1.825% * 1.4544% (0.93 0.02 0.02) = 0.030% T HA1 GLY 58 - QE PHE 34 15.80 +/- 1.38 0.056% * 1.4757% (0.95 0.02 0.02) = 0.001% HB2 ASP- 25 - QE PHE 34 18.63 +/- 0.99 0.019% * 1.4706% (0.94 0.02 0.02) = 0.000% HB3 ASP- 82 - QE PHE 34 17.69 +/- 2.16 0.032% * 0.4125% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 567 (2.80, 7.34, 131.42 ppm): 8 chemical-shift based assignments, quality = 0.943, support = 2.44, residual support = 34.5: T HE3 LYS+ 32 - QE PHE 34 4.08 +/- 1.01 99.174% * 96.1800% (0.94 2.44 34.54) = 99.994% kept T HE3 LYS+ 111 - QE PHE 34 16.36 +/- 5.91 0.628% * 0.7130% (0.85 0.02 0.02) = 0.005% HA2 GLY 58 - QE PHE 34 16.26 +/- 2.02 0.056% * 0.7932% (0.95 0.02 0.02) = 0.000% T HA1 GLY 58 - QE PHE 34 15.80 +/- 1.38 0.057% * 0.6916% (0.83 0.02 0.02) = 0.000% HB3 ASN 89 - QE PHE 34 23.10 +/- 4.46 0.039% * 0.6640% (0.79 0.02 0.02) = 0.000% HB3 ASN 57 - QE PHE 34 18.22 +/- 2.01 0.029% * 0.3564% (0.43 0.02 0.02) = 0.000% HB2 ASN 119 - QE PHE 34 22.32 +/- 2.81 0.009% * 0.3564% (0.43 0.02 0.02) = 0.000% HB3 ASN 119 - QE PHE 34 22.20 +/- 2.70 0.009% * 0.2454% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 569 (1.32, 7.35, 131.45 ppm): 5 chemical-shift based assignments, quality = 0.268, support = 0.0194, residual support = 0.0194: QG2 THR 46 - QE PHE 34 5.09 +/- 1.33 97.805% * 13.9664% (0.28 0.02 0.02) = 97.124% kept HB2 LEU 17 - QE PHE 34 13.27 +/- 1.79 1.669% * 15.3668% (0.30 0.02 0.02) = 1.823% HG LEU 74 - QE PHE 34 15.28 +/- 0.91 0.322% * 26.7764% (0.53 0.02 0.02) = 0.613% QB ALA 103 - QE PHE 34 16.97 +/- 1.67 0.160% * 36.7199% (0.72 0.02 0.02) = 0.418% HB2 LYS+ 55 - QE PHE 34 20.56 +/- 2.68 0.044% * 7.1706% (0.14 0.02 0.02) = 0.022% Distance limit 5.38 A violated in 6 structures by 0.46 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 570 (1.32, 7.04, 130.39 ppm): 5 chemical-shift based assignments, quality = 0.209, support = 0.0125, residual support = 0.0125: QG2 THR 46 - QE PHE 21 6.28 +/- 1.10 75.791% * 13.9664% (0.33 0.02 0.02) = 62.380% kept HG LEU 74 - QE PHE 21 8.45 +/- 1.20 21.224% * 26.7764% (0.64 0.02 0.02) = 33.491% QB ALA 103 - QE PHE 21 13.17 +/- 1.59 1.261% * 36.7199% (0.88 0.02 0.02) = 2.729% HB2 LEU 17 - QE PHE 21 12.95 +/- 1.36 1.392% * 15.3668% (0.37 0.02 0.02) = 1.260% HB2 LYS+ 55 - QE PHE 21 16.25 +/- 1.90 0.332% * 7.1706% (0.17 0.02 0.02) = 0.140% Distance limit 5.50 A violated in 15 structures by 0.93 A, eliminated. Peak unassigned. Peak 571 (1.63, 7.04, 130.39 ppm): 10 chemical-shift based assignments, quality = 0.836, support = 1.17, residual support = 2.26: HB2 LEU 67 - QE PHE 21 5.09 +/- 0.76 45.766% * 90.9256% (0.85 1.19 2.30) = 98.306% kept HG LEU 23 - QE PHE 21 6.26 +/- 1.67 21.251% * 1.6305% (0.90 0.02 0.02) = 0.819% HB3 ARG+ 22 - QE PHE 21 6.17 +/- 0.54 13.280% * 1.0713% (0.59 0.02 7.55) = 0.336% HB ILE 100 - QE PHE 21 8.89 +/- 2.10 7.309% * 1.5322% (0.85 0.02 0.02) = 0.265% HB3 MET 97 - QE PHE 21 7.66 +/- 1.06 6.940% * 0.9293% (0.52 0.02 0.02) = 0.152% HG3 LYS+ 78 - QE PHE 21 13.66 +/- 4.56 3.163% * 1.0000% (0.55 0.02 0.02) = 0.075% HG12 ILE 101 - QE PHE 21 10.88 +/- 1.60 0.907% * 1.5322% (0.85 0.02 0.02) = 0.033% HG3 ARG+ 84 - QE PHE 21 13.35 +/- 2.68 0.452% * 0.5452% (0.30 0.02 0.02) = 0.006% HG2 LYS+ 110 - QE PHE 21 18.25 +/- 3.52 0.441% * 0.4404% (0.24 0.02 0.02) = 0.005% HG3 LYS+ 110 - QE PHE 21 18.06 +/- 3.47 0.491% * 0.3932% (0.22 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 4 structures by 0.08 A, kept. Peak 572 (0.10, 7.04, 130.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 575 (0.01, 7.04, 130.39 ppm): 1 chemical-shift based assignment, quality = 0.879, support = 0.02, residual support = 0.844: QG2 ILE 19 - QE PHE 21 7.41 +/- 0.70 100.000% *100.0000% (0.88 0.02 0.84) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 1.91 A, eliminated. Peak unassigned. Peaks: selected : 241 with diagonal assignment : 14 without assignment possibility : 149 with one assignment possibility : 10 with multiple assignment possibilities : 68 with given assignment possibilities : 0 with unique volume contribution : 77 with multiple volume contributions : 0 eliminated by violation filter : 15 Peaks: selected : 241 without assignment : 165 with assignment : 76 with unique assignment : 76 with multiple assignment : 0 with reference assignment : 27 with identical reference assignment : 26 with compatible reference assignment : 0 with incompatible reference assignment : 1 with additional reference assignment : 0 with additional assignment : 49 Atoms with eliminated volume contribution > 2.5: QG2 THR 46 2.6 Peak 1 (4.09, 9.49, 134.56 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 13.2: * O HA ALA 70 - HN ALA 70 2.73 +/- 0.14 99.938% * 96.8585% (0.84 2.00 13.18) = 100.000% kept HA LYS+ 44 - HN ALA 70 11.64 +/- 0.84 0.020% * 0.8515% (0.73 0.02 0.02) = 0.000% HA LYS+ 63 - HN ALA 70 16.22 +/- 3.59 0.009% * 0.8862% (0.76 0.02 0.02) = 0.000% HB3 SER 77 - HN ALA 70 14.82 +/- 3.57 0.024% * 0.1923% (0.17 0.02 0.02) = 0.000% HA VAL 105 - HN ALA 70 16.52 +/- 2.58 0.004% * 0.5644% (0.49 0.02 0.02) = 0.000% HA THR 46 - HN ALA 70 15.71 +/- 0.91 0.003% * 0.2892% (0.25 0.02 0.02) = 0.000% HB2 SER 49 - HN ALA 70 18.42 +/- 1.22 0.001% * 0.3579% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2 (9.49, 9.49, 134.56 ppm): 1 diagonal assignment: * HN ALA 70 - HN ALA 70 (0.98) kept Peak 5 (4.94, 9.50, 134.56 ppm): 3 chemical-shift based assignments, quality = 0.134, support = 0.011, residual support = 0.011: HA HIS+ 98 - HN ALA 70 7.96 +/- 1.44 42.934% * 44.6914% (0.24 0.02 0.02) = 54.871% kept HA ALA 33 - HN ALA 70 7.71 +/- 1.78 51.613% * 27.6543% (0.15 0.02 0.02) = 40.817% HA GLN 102 - HN ALA 70 12.83 +/- 2.06 5.453% * 27.6543% (0.15 0.02 0.02) = 4.312% Distance limit 5.50 A violated in 19 structures by 2.48 A, eliminated. Peak unassigned. Peak 6 (9.24, 9.25, 131.84 ppm): 1 diagonal assignment: * HN ILE 100 - HN ILE 100 (0.83) kept Peak 7 (4.68, 9.25, 131.84 ppm): 6 chemical-shift based assignments, quality = 0.632, support = 0.0166, residual support = 0.0166: HA TYR 83 - HN ILE 100 9.58 +/- 2.24 83.854% * 17.8993% (0.76 0.02 0.02) = 83.068% kept HA THR 61 - HN ILE 100 16.12 +/- 2.83 10.797% * 22.9576% (0.98 0.02 0.02) = 13.719% HA ASN 119 - HN ILE 100 22.13 +/- 2.83 0.928% * 23.4214% (1.00 0.02 0.02) = 1.203% HA ASP- 36 - HN ILE 100 20.05 +/- 2.31 2.081% * 6.5120% (0.28 0.02 0.02) = 0.750% HA ASN 89 - HN ILE 100 24.17 +/- 2.99 0.520% * 23.3694% (0.99 0.02 0.02) = 0.672% HA LYS+ 120 - HN ILE 100 19.94 +/- 2.49 1.821% * 5.8402% (0.25 0.02 0.02) = 0.588% Distance limit 5.50 A violated in 18 structures by 4.12 A, eliminated. Peak unassigned. Peak 8 (0.90, 9.25, 131.84 ppm): 12 chemical-shift based assignments, quality = 0.564, support = 3.21, residual support = 23.1: HG LEU 74 - HN ILE 100 3.65 +/- 0.80 87.844% * 92.1903% (0.56 3.21 23.14) = 99.877% kept QD1 LEU 67 - HN ILE 100 7.65 +/- 1.27 4.718% * 1.0110% (1.00 0.02 0.02) = 0.059% HG13 ILE 68 - HN ILE 100 8.21 +/- 1.49 1.821% * 1.0021% (0.99 0.02 0.02) = 0.023% QG1 VAL 80 - HN ILE 100 11.28 +/- 2.57 2.125% * 0.6945% (0.68 0.02 0.02) = 0.018% QG2 VAL 73 - HN ILE 100 7.78 +/- 1.35 1.417% * 0.5319% (0.52 0.02 1.07) = 0.009% QG2 VAL 105 - HN ILE 100 11.35 +/- 2.39 0.485% * 0.9910% (0.98 0.02 0.02) = 0.006% QG1 VAL 40 - HN ILE 100 9.07 +/- 2.01 1.111% * 0.3121% (0.31 0.02 0.02) = 0.004% QG1 VAL 47 - HN ILE 100 12.36 +/- 1.87 0.131% * 1.0021% (0.99 0.02 0.02) = 0.002% QG1 VAL 122 - HN ILE 100 12.63 +/- 2.03 0.167% * 0.5319% (0.52 0.02 0.02) = 0.001% QG2 VAL 47 - HN ILE 100 12.38 +/- 1.79 0.135% * 0.3795% (0.37 0.02 0.02) = 0.001% QG2 VAL 87 - HN ILE 100 17.60 +/- 2.30 0.030% * 1.0088% (0.99 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 100 18.00 +/- 2.76 0.015% * 0.3449% (0.34 0.02 0.02) = 0.000% Reference assignment not found: QG2 VAL 99 - HN ILE 100 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 9 (1.64, 9.25, 131.84 ppm): 9 chemical-shift based assignments, quality = 0.683, support = 2.63, residual support = 13.3: * O HB ILE 100 - HN ILE 100 2.89 +/- 0.61 96.246% * 95.0882% (0.68 2.63 13.31) = 99.970% kept HG12 ILE 101 - HN ILE 100 6.16 +/- 1.25 2.882% * 0.7237% (0.68 0.02 8.45) = 0.023% HB3 MET 97 - HN ILE 100 8.73 +/- 1.07 0.291% * 0.7650% (0.72 0.02 0.02) = 0.002% HB3 ARG+ 22 - HN ILE 100 12.78 +/- 3.13 0.202% * 0.8436% (0.80 0.02 0.02) = 0.002% HB2 LEU 67 - HN ILE 100 9.48 +/- 1.27 0.177% * 0.7237% (0.68 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN ILE 100 12.78 +/- 2.43 0.094% * 0.3954% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN ILE 100 13.07 +/- 2.25 0.058% * 0.5128% (0.48 0.02 0.02) = 0.000% HG LEU 23 - HN ILE 100 14.75 +/- 2.89 0.033% * 0.8051% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN ILE 100 15.40 +/- 3.04 0.017% * 0.1426% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 10 (1.02, 9.25, 131.84 ppm): 4 chemical-shift based assignments, quality = 0.544, support = 1.66, residual support = 3.09: * QG1 VAL 99 - HN ILE 100 3.26 +/- 0.75 51.234% * 47.5893% (0.92 2.80 5.21) = 59.250% kept HG LEU 74 - HN ILE 100 3.65 +/- 0.80 32.234% * 51.8342% (0.87 3.21 23.14) = 40.602% HG13 ILE 100 - HN ILE 100 4.14 +/- 0.67 16.515% * 0.3681% (1.00 0.02 13.31) = 0.148% HG3 LYS+ 20 - HN ILE 100 13.40 +/- 2.19 0.017% * 0.2084% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 11 (9.07, 9.25, 131.84 ppm): 2 chemical-shift based assignments, quality = 0.911, support = 0.0198, residual support = 0.0198: T HN LYS+ 66 - HN ILE 100 10.53 +/- 1.98 99.268% * 48.5004% (0.92 0.02 0.02) = 99.224% kept HN GLU- 54 - HN ILE 100 24.39 +/- 2.65 0.732% * 51.4996% (0.98 0.02 0.02) = 0.776% Distance limit 5.50 A violated in 19 structures by 5.03 A, eliminated. Peak unassigned. Peak 12 (4.46, 9.25, 131.84 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 1.05, residual support = 2.69: * O HA VAL 99 - HN ILE 100 2.41 +/- 0.14 71.720% * 28.5306% (0.80 2.04 5.21) = 51.606% kept O HA ILE 100 - HN ILE 100 2.84 +/- 0.05 27.434% * 69.9346% (1.00 4.00 13.31) = 48.387% HA ILE 101 - HN ILE 100 5.15 +/- 0.42 0.817% * 0.3489% (0.99 0.02 8.45) = 0.007% HA LYS+ 32 - HN ILE 100 11.35 +/- 1.58 0.009% * 0.3375% (0.96 0.02 0.02) = 0.000% HA ASN 76 - HN ILE 100 10.61 +/- 0.96 0.012% * 0.0778% (0.22 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 100 12.78 +/- 2.18 0.008% * 0.0473% (0.13 0.02 0.02) = 0.000% HA PRO 86 - HN ILE 100 17.74 +/- 2.07 0.001% * 0.3466% (0.99 0.02 0.02) = 0.000% HA GLU- 50 - HN ILE 100 21.80 +/- 2.12 0.000% * 0.3228% (0.92 0.02 0.02) = 0.000% HB THR 24 - HN ILE 100 18.16 +/- 3.00 0.001% * 0.0540% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 13 (0.77, 9.25, 131.84 ppm): 5 chemical-shift based assignments, quality = 0.718, support = 2.0, residual support = 9.61: * HG12 ILE 100 - HN ILE 100 3.79 +/- 0.84 28.223% * 78.3082% (1.00 2.78 13.31) = 72.203% kept HG LEU 74 - HN ILE 100 3.65 +/- 0.80 40.364% * 20.9921% (0.23 3.21 23.14) = 27.682% QD1 ILE 100 - HN ILE 100 3.79 +/- 0.69 30.435% * 0.1116% (0.20 0.02 13.31) = 0.111% HG3 LYS+ 66 - HN ILE 100 9.48 +/- 2.33 0.906% * 0.0988% (0.17 0.02 0.02) = 0.003% HG3 LYS+ 44 - HN ILE 100 12.87 +/- 2.03 0.072% * 0.4893% (0.86 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 14 (9.28, 9.29, 130.07 ppm): 1 diagonal assignment: * HN LEU 23 - HN LEU 23 (0.90) kept Peak 15 (5.17, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.646, support = 2.58, residual support = 5.16: * O HA ARG+ 22 - HN LEU 23 2.25 +/- 0.03 100.000% *100.0000% (0.65 2.58 5.16) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 16 (1.63, 9.29, 130.07 ppm): 11 chemical-shift based assignments, quality = 0.962, support = 4.38, residual support = 50.8: * HG LEU 23 - HN LEU 23 4.03 +/- 0.73 59.188% * 97.5105% (0.96 4.38 50.94) = 99.829% kept HB3 ARG+ 22 - HN LEU 23 4.39 +/- 0.21 40.432% * 0.2425% (0.53 0.02 5.16) = 0.170% HB2 LEU 67 - HN LEU 23 12.96 +/- 1.76 0.090% * 0.4254% (0.92 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN LEU 23 20.00 +/- 6.17 0.085% * 0.2981% (0.65 0.02 0.02) = 0.000% HB3 MET 97 - HN LEU 23 13.38 +/- 1.40 0.091% * 0.2066% (0.45 0.02 0.02) = 0.000% HB ILE 100 - HN LEU 23 16.43 +/- 3.40 0.036% * 0.4254% (0.92 0.02 0.02) = 0.000% HG12 ILE 101 - HN LEU 23 17.97 +/- 2.64 0.012% * 0.4254% (0.92 0.02 0.02) = 0.000% HG3 ARG+ 84 - HN LEU 23 18.71 +/- 4.78 0.031% * 0.1149% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LEU 23 23.57 +/- 5.88 0.014% * 0.1422% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LEU 23 23.46 +/- 5.81 0.011% * 0.1281% (0.28 0.02 0.02) = 0.000% HB3 LEU 17 - HN LEU 23 17.46 +/- 1.01 0.010% * 0.0807% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 17 (1.92, 9.29, 130.07 ppm): 15 chemical-shift based assignments, quality = 0.998, support = 4.7, residual support = 50.9: * O HB2 LEU 23 - HN LEU 23 3.07 +/- 0.58 90.487% * 96.6658% (1.00 4.70 50.94) = 99.960% kept HB ILE 29 - HN LEU 23 4.98 +/- 1.08 9.284% * 0.3691% (0.90 0.02 6.46) = 0.039% HB3 GLU- 54 - HN LEU 23 11.83 +/- 1.81 0.055% * 0.2827% (0.69 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LEU 23 13.07 +/- 2.23 0.031% * 0.4107% (1.00 0.02 0.02) = 0.000% HG3 PRO 31 - HN LEU 23 10.16 +/- 0.70 0.090% * 0.0721% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LEU 23 14.63 +/- 2.15 0.014% * 0.3691% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN LEU 23 14.27 +/- 2.12 0.016% * 0.0815% (0.20 0.02 0.02) = 0.000% HG2 GLU- 18 - HN LEU 23 14.93 +/- 1.62 0.014% * 0.0635% (0.15 0.02 0.02) = 0.000% HB3 GLN 102 - HN LEU 23 20.74 +/- 3.57 0.002% * 0.2989% (0.73 0.02 0.02) = 0.000% HG2 PRO 112 - HN LEU 23 20.37 +/- 3.44 0.003% * 0.2330% (0.57 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LEU 23 20.36 +/- 2.58 0.002% * 0.1404% (0.34 0.02 0.02) = 0.000% HB2 PRO 116 - HN LEU 23 24.78 +/- 2.34 0.001% * 0.2663% (0.65 0.02 0.02) = 0.000% HB3 PRO 35 - HN LEU 23 25.07 +/- 0.69 0.000% * 0.4034% (0.98 0.02 0.02) = 0.000% HB3 MET 118 - HN LEU 23 28.10 +/- 2.87 0.000% * 0.2165% (0.53 0.02 0.02) = 0.000% HB3 CYS 123 - HN LEU 23 30.81 +/- 3.48 0.000% * 0.1270% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 18 (0.27, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.375, support = 4.46, residual support = 50.9: * QD2 LEU 23 - HN LEU 23 3.56 +/- 0.62 100.000% *100.0000% (0.37 4.46 50.94) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 19 (3.28, 9.29, 130.07 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 3.51, residual support = 50.9: * O HA LEU 23 - HN LEU 23 2.91 +/- 0.04 99.977% * 98.8881% (1.00 3.51 50.94) = 100.000% kept HD3 ARG+ 53 - HN LEU 23 13.43 +/- 2.02 0.015% * 0.5528% (0.98 0.02 0.02) = 0.000% HE3 LYS+ 63 - HN LEU 23 15.87 +/- 2.62 0.008% * 0.5590% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.38, 9.29, 130.07 ppm): 8 chemical-shift based assignments, quality = 0.447, support = 2.58, residual support = 5.16: * HG3 ARG+ 22 - HN LEU 23 4.11 +/- 1.02 92.012% * 92.4798% (0.45 2.58 5.16) = 99.921% kept HD3 LYS+ 20 - HN LEU 23 7.44 +/- 0.74 5.452% * 0.7173% (0.45 0.02 0.02) = 0.046% HB3 LYS+ 20 - HN LEU 23 9.06 +/- 0.97 2.138% * 1.1617% (0.73 0.02 0.02) = 0.029% HG13 ILE 19 - HN LEU 23 12.17 +/- 0.60 0.250% * 0.6577% (0.41 0.02 0.02) = 0.002% QG2 THR 39 - HN LEU 23 15.71 +/- 0.84 0.053% * 1.5681% (0.98 0.02 0.02) = 0.001% HG2 LYS+ 78 - HN LEU 23 20.52 +/- 5.76 0.050% * 1.5857% (0.99 0.02 0.02) = 0.001% HG LEU 74 - HN LEU 23 16.30 +/- 1.66 0.038% * 0.7947% (0.50 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 23 23.01 +/- 1.81 0.006% * 1.0349% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 21 (1.74, 9.29, 130.07 ppm): 6 chemical-shift based assignments, quality = 0.256, support = 0.015, residual support = 0.015: HB ILE 48 - HN LEU 23 7.98 +/- 0.54 77.345% * 12.7968% (0.34 0.02 0.02) = 75.045% kept HB3 GLU- 50 - HN LEU 23 12.74 +/- 1.89 7.620% * 30.0399% (0.80 0.02 0.02) = 17.355% HB3 ARG+ 53 - HN LEU 23 11.57 +/- 1.83 11.861% * 5.0771% (0.14 0.02 0.02) = 4.566% HB2 ARG+ 84 - HN LEU 23 19.65 +/- 4.10 1.140% * 21.2395% (0.57 0.02 0.02) = 1.835% HB3 GLU- 18 - HN LEU 23 15.20 +/- 0.55 1.770% * 5.0771% (0.14 0.02 0.02) = 0.681% HB VAL 94 - HN LEU 23 21.01 +/- 1.07 0.265% * 25.7696% (0.69 0.02 0.02) = 0.517% Distance limit 5.50 A violated in 20 structures by 2.48 A, eliminated. Peak unassigned. Peak 22 (9.07, 9.08, 129.85 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (0.92) kept Peak 23 (4.18, 9.08, 129.85 ppm): 6 chemical-shift based assignments, quality = 0.593, support = 0.0173, residual support = 0.0173: HA GLU- 64 - HN LYS+ 66 5.83 +/- 0.45 77.098% * 19.7531% (0.69 0.02 0.02) = 86.467% kept HA LYS+ 44 - HN LYS+ 66 7.51 +/- 0.89 19.121% * 8.9855% (0.31 0.02 0.02) = 9.755% HA VAL 73 - HN LYS+ 66 12.10 +/- 0.81 1.416% * 27.2026% (0.94 0.02 0.02) = 2.186% HA ASP- 82 - HN LYS+ 66 15.68 +/- 5.18 2.336% * 11.8222% (0.41 0.02 0.02) = 1.568% HA MET 126 - HN LYS+ 66 30.87 +/- 6.62 0.012% * 26.5457% (0.92 0.02 0.02) = 0.019% HA GLU- 109 - HN LYS+ 66 25.83 +/- 3.50 0.017% * 5.6909% (0.20 0.02 0.02) = 0.006% Distance limit 5.50 A violated in 12 structures by 0.38 A, eliminated. Peak unassigned. Peak 24 (0.72, 9.08, 129.85 ppm): 8 chemical-shift based assignments, quality = 0.525, support = 2.31, residual support = 8.06: * HG3 LYS+ 66 - HN LYS+ 66 3.29 +/- 0.68 89.573% * 93.5022% (0.53 2.31 8.07) = 99.883% kept QG2 VAL 40 - HN LYS+ 66 8.76 +/- 2.46 2.805% * 1.5262% (0.99 0.02 0.02) = 0.051% HG LEU 67 - HN LYS+ 66 6.34 +/- 0.84 5.232% * 0.5253% (0.34 0.02 8.78) = 0.033% QG2 ILE 48 - HN LYS+ 66 7.36 +/- 0.87 1.030% * 1.2330% (0.80 0.02 0.02) = 0.015% QD1 ILE 68 - HN LYS+ 66 7.60 +/- 0.95 0.886% * 1.3357% (0.87 0.02 0.02) = 0.014% QG2 ILE 101 - HN LYS+ 66 10.84 +/- 1.78 0.200% * 1.0577% (0.69 0.02 0.02) = 0.003% HG2 PRO 59 - HN LYS+ 66 12.72 +/- 1.77 0.103% * 0.5779% (0.37 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 66 10.15 +/- 1.30 0.172% * 0.2419% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 25 (1.65, 9.08, 129.85 ppm): 9 chemical-shift based assignments, quality = 0.408, support = 1.68, residual support = 8.73: * HB2 LEU 67 - HN LYS+ 66 5.07 +/- 0.60 73.969% * 88.5867% (0.41 1.69 8.78) = 99.370% kept HB3 ARG+ 22 - HN LYS+ 66 10.07 +/- 2.94 8.520% * 2.4954% (0.98 0.02 0.02) = 0.322% HG LEU 23 - HN LYS+ 66 8.54 +/- 2.06 10.885% * 1.2392% (0.49 0.02 0.02) = 0.205% HB ILE 100 - HN LYS+ 66 11.49 +/- 2.78 4.564% * 1.0466% (0.41 0.02 0.02) = 0.072% HB3 MET 97 - HN LYS+ 66 13.43 +/- 1.50 0.307% * 2.4082% (0.94 0.02 0.02) = 0.011% HG3 LYS+ 78 - HN LYS+ 66 15.63 +/- 5.71 1.190% * 0.4459% (0.17 0.02 0.02) = 0.008% HG12 ILE 101 - HN LYS+ 66 13.62 +/- 2.24 0.369% * 1.0466% (0.41 0.02 0.02) = 0.006% HG3 ARG+ 84 - HN LYS+ 66 17.62 +/- 3.53 0.193% * 1.9456% (0.76 0.02 0.02) = 0.006% HB3 MET 126 - HN LYS+ 66 31.97 +/- 6.37 0.002% * 0.7858% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.10 A, kept. Peak 26 (1.84, 9.08, 129.85 ppm): 9 chemical-shift based assignments, quality = 0.999, support = 1.72, residual support = 8.07: * O HB2 LYS+ 66 - HN LYS+ 66 3.49 +/- 0.37 95.665% * 94.4306% (1.00 1.72 8.07) = 99.984% kept HD3 LYS+ 72 - HN LYS+ 66 9.04 +/- 1.73 3.756% * 0.2440% (0.22 0.02 0.02) = 0.010% HB3 LYS+ 72 - HN LYS+ 66 8.72 +/- 0.72 0.473% * 0.8774% (0.80 0.02 0.02) = 0.005% HB3 PRO 59 - HN LYS+ 66 13.25 +/- 1.32 0.047% * 1.0575% (0.96 0.02 0.02) = 0.001% HB2 PRO 59 - HN LYS+ 66 13.00 +/- 1.19 0.050% * 0.9153% (0.83 0.02 0.02) = 0.001% HB2 PRO 104 - HN LYS+ 66 19.20 +/- 1.76 0.005% * 0.8374% (0.76 0.02 0.02) = 0.000% HG3 PRO 112 - HN LYS+ 66 20.76 +/- 1.81 0.003% * 1.0575% (0.96 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 66 26.89 +/- 3.90 0.001% * 0.1691% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 66 31.68 +/- 3.06 0.000% * 0.4113% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 27 (4.42, 9.08, 129.85 ppm): 7 chemical-shift based assignments, quality = 0.945, support = 2.39, residual support = 8.07: * O HA LYS+ 66 - HN LYS+ 66 2.89 +/- 0.05 99.761% * 96.7900% (0.94 2.39 8.07) = 99.999% kept HB THR 24 - HN LYS+ 66 11.82 +/- 2.80 0.068% * 0.7161% (0.83 0.02 0.02) = 0.001% HA THR 24 - HN LYS+ 66 12.69 +/- 2.69 0.050% * 0.6225% (0.73 0.02 0.02) = 0.000% HA VAL 99 - HN LYS+ 66 10.05 +/- 1.47 0.119% * 0.1501% (0.17 0.02 0.02) = 0.000% HA LYS+ 111 - HN LYS+ 66 21.12 +/- 2.48 0.001% * 0.7437% (0.87 0.02 0.02) = 0.000% HA THR 95 - HN LYS+ 66 18.85 +/- 1.77 0.002% * 0.1501% (0.17 0.02 0.02) = 0.000% HA CYS 121 - HN LYS+ 66 25.06 +/- 1.88 0.000% * 0.8274% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 28 (0.54, 9.08, 129.85 ppm): 2 chemical-shift based assignments, quality = 0.303, support = 0.0135, residual support = 0.0135: QD1 ILE 101 - HN LYS+ 66 10.66 +/- 1.90 81.848% * 31.7201% (0.45 0.02 0.02) = 67.687% kept HG13 ILE 101 - HN LYS+ 66 13.86 +/- 2.26 18.152% * 68.2799% (0.96 0.02 0.02) = 32.313% Distance limit 5.50 A violated in 20 structures by 5.16 A, eliminated. Peak unassigned. Peak 29 (9.24, 9.08, 129.85 ppm): 1 chemical-shift based assignment, quality = 0.922, support = 0.02, residual support = 0.02: T HN ILE 100 - HN LYS+ 66 10.53 +/- 1.98 100.000% *100.0000% (0.92 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 5.03 A, eliminated. Peak unassigned. Peak 30 (4.17, 8.45, 129.16 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.4, residual support = 18.3: * O HA VAL 73 - HN LEU 74 2.22 +/- 0.03 99.996% * 99.3314% (0.87 4.40 18.32) = 100.000% kept HA LYS+ 44 - HN LEU 74 14.72 +/- 1.02 0.001% * 0.1890% (0.36 0.02 0.02) = 0.000% HA GLU- 64 - HN LEU 74 14.70 +/- 1.72 0.002% * 0.1160% (0.22 0.02 0.02) = 0.000% HA MET 126 - HN LEU 74 22.38 +/- 6.30 0.001% * 0.2336% (0.45 0.02 0.02) = 0.000% HB2 SER 88 - HN LEU 74 23.60 +/- 2.78 0.000% * 0.1299% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 31 (0.91, 8.45, 129.16 ppm): 12 chemical-shift based assignments, quality = 0.59, support = 5.72, residual support = 92.5: * HG LEU 74 - HN LEU 74 2.68 +/- 0.66 80.214% * 96.3243% (0.59 5.73 92.65) = 99.879% kept QG2 VAL 73 - HN LEU 74 3.67 +/- 0.55 19.258% * 0.4758% (0.84 0.02 18.32) = 0.118% QD1 LEU 67 - HN LEU 74 7.59 +/- 0.99 0.321% * 0.4941% (0.87 0.02 0.02) = 0.002% QG1 VAL 80 - HN LEU 74 10.05 +/- 2.16 0.097% * 0.2138% (0.38 0.02 0.02) = 0.000% HG13 ILE 68 - HN LEU 74 11.55 +/- 1.08 0.018% * 0.5258% (0.92 0.02 0.02) = 0.000% QG2 VAL 105 - HN LEU 74 12.63 +/- 2.10 0.012% * 0.4353% (0.76 0.02 0.02) = 0.000% QG1 VAL 122 - HN LEU 74 12.99 +/- 2.97 0.031% * 0.1420% (0.25 0.02 0.02) = 0.000% QG1 VAL 105 - HN LEU 74 11.83 +/- 2.46 0.026% * 0.1584% (0.28 0.02 0.02) = 0.000% QG1 VAL 47 - HN LEU 74 15.02 +/- 1.33 0.005% * 0.4561% (0.80 0.02 0.02) = 0.000% QD1 LEU 17 - HN LEU 74 13.32 +/- 1.98 0.011% * 0.1758% (0.31 0.02 0.02) = 0.000% QG2 VAL 87 - HN LEU 74 18.26 +/- 2.17 0.001% * 0.5108% (0.90 0.02 0.02) = 0.000% QG2 VAL 47 - HN LEU 74 15.20 +/- 1.33 0.004% * 0.0879% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 32 (0.71, 8.45, 129.16 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 1.89, residual support = 27.8: QG2 ILE 101 - HN LEU 74 4.38 +/- 0.56 90.465% * 95.0558% (0.98 1.89 27.84) = 99.929% kept HG LEU 67 - HN LEU 74 8.22 +/- 0.95 4.309% * 0.9449% (0.92 0.02 0.02) = 0.047% QG2 VAL 40 - HN LEU 74 9.31 +/- 1.38 1.850% * 0.4982% (0.49 0.02 0.02) = 0.011% QD1 ILE 68 - HN LEU 74 8.92 +/- 1.05 2.592% * 0.2846% (0.28 0.02 0.02) = 0.009% QD1 ILE 19 - HN LEU 74 11.92 +/- 1.20 0.370% * 0.4982% (0.49 0.02 0.02) = 0.002% * QG2 VAL 94 - HN LEU 74 13.32 +/- 1.70 0.197% * 0.4208% (0.41 0.02 0.02) = 0.001% QG2 ILE 48 - HN LEU 74 15.22 +/- 1.29 0.071% * 0.9449% (0.92 0.02 0.02) = 0.001% HG12 ILE 19 - HN LEU 74 13.94 +/- 1.06 0.134% * 0.3842% (0.38 0.02 0.02) = 0.001% HG2 PRO 59 - HN LEU 74 22.55 +/- 3.25 0.011% * 0.9683% (0.95 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 33 (8.45, 8.45, 129.16 ppm): 1 diagonal assignment: * HN LEU 74 - HN LEU 74 (1.00) kept Peak 35 (0.45, 8.45, 129.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.82, residual support = 92.6: * QD2 LEU 74 - HN LEU 74 2.86 +/- 0.86 99.660% * 99.4335% (1.00 4.82 92.65) = 99.999% kept QG2 ILE 68 - HN LEU 74 8.98 +/- 0.93 0.244% * 0.4117% (1.00 0.02 0.02) = 0.001% QD2 LEU 43 - HN LEU 74 11.92 +/- 1.63 0.095% * 0.1549% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 37 (4.96, 8.45, 129.16 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (8.90, 8.91, 128.65 ppm): 1 diagonal assignment: * HN GLN 102 - HN GLN 102 (0.92) kept Peak 39 (4.92, 8.91, 128.65 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 4.94, residual support = 29.3: * O HA GLN 102 - HN GLN 102 2.84 +/- 0.06 99.938% * 99.2108% (1.00 4.94 29.32) = 100.000% kept HA HIS+ 98 - HN GLN 102 10.26 +/- 0.91 0.059% * 0.3876% (0.96 0.02 0.02) = 0.000% HA ALA 33 - HN GLN 102 16.98 +/- 2.03 0.004% * 0.4016% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 40 (0.70, 8.91, 128.65 ppm): 9 chemical-shift based assignments, quality = 0.941, support = 4.39, residual support = 25.3: * QG2 ILE 101 - HN GLN 102 3.65 +/- 0.58 99.049% * 97.6701% (0.94 4.39 25.34) = 99.998% kept QG2 VAL 94 - HN GLN 102 10.86 +/- 1.97 0.461% * 0.2292% (0.48 0.02 0.02) = 0.001% HG LEU 67 - HN GLN 102 13.37 +/- 1.47 0.059% * 0.4545% (0.96 0.02 0.02) = 0.000% QD1 ILE 68 - HN GLN 102 10.83 +/- 1.31 0.237% * 0.1048% (0.22 0.02 0.02) = 0.000% QD1 ILE 19 - HN GLN 102 12.95 +/- 1.11 0.077% * 0.2666% (0.56 0.02 0.02) = 0.000% QG2 VAL 40 - HN GLN 102 13.29 +/- 1.59 0.067% * 0.1936% (0.41 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLN 102 15.02 +/- 1.51 0.033% * 0.2111% (0.45 0.02 0.02) = 0.000% QG2 ILE 48 - HN GLN 102 17.67 +/- 1.97 0.014% * 0.4085% (0.86 0.02 0.02) = 0.000% HG2 PRO 59 - HN GLN 102 25.77 +/- 4.19 0.003% * 0.4616% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 41 (1.90, 8.91, 128.65 ppm): 12 chemical-shift based assignments, quality = 0.919, support = 4.83, residual support = 29.3: * O HB3 GLN 102 - HN GLN 102 2.49 +/- 0.25 99.962% * 97.1079% (0.92 4.83 29.32) = 100.000% kept HG2 GLU- 18 - HN GLN 102 14.25 +/- 2.63 0.015% * 0.3328% (0.76 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLN 102 16.25 +/- 3.50 0.007% * 0.4119% (0.94 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLN 102 13.45 +/- 2.65 0.009% * 0.1211% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLN 102 16.43 +/- 3.34 0.003% * 0.1344% (0.31 0.02 0.02) = 0.000% HB3 MET 118 - HN GLN 102 19.74 +/- 2.84 0.001% * 0.4344% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLN 102 20.41 +/- 3.35 0.001% * 0.3328% (0.76 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLN 102 20.56 +/- 3.19 0.001% * 0.2119% (0.48 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLN 102 21.59 +/- 2.99 0.001% * 0.1634% (0.37 0.02 0.02) = 0.000% HB ILE 29 - HN GLN 102 18.81 +/- 1.82 0.001% * 0.1086% (0.25 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLN 102 28.77 +/- 3.32 0.000% * 0.4119% (0.94 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLN 102 27.02 +/- 2.66 0.000% * 0.2291% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.46, 8.91, 128.65 ppm): 9 chemical-shift based assignments, quality = 0.993, support = 3.52, residual support = 25.3: * O HA ILE 101 - HN GLN 102 2.27 +/- 0.06 99.384% * 97.0907% (0.99 3.52 25.34) = 99.997% kept HA ILE 100 - HN GLN 102 5.79 +/- 0.44 0.449% * 0.5482% (0.99 0.02 0.02) = 0.003% HA VAL 99 - HN GLN 102 8.45 +/- 0.86 0.055% * 0.4798% (0.86 0.02 0.02) = 0.000% HA ASN 76 - HN GLN 102 7.77 +/- 1.27 0.094% * 0.0969% (0.17 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLN 102 11.42 +/- 1.87 0.017% * 0.0969% (0.17 0.02 0.02) = 0.000% HA LYS+ 32 - HN GLN 102 16.34 +/- 1.67 0.001% * 0.5106% (0.92 0.02 0.02) = 0.000% HA PRO 86 - HN GLN 102 16.96 +/- 2.26 0.001% * 0.5338% (0.96 0.02 0.02) = 0.000% HB THR 24 - HN GLN 102 21.67 +/- 3.41 0.000% * 0.1095% (0.20 0.02 0.02) = 0.000% HA GLU- 50 - HN GLN 102 27.65 +/- 2.20 0.000% * 0.5338% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 43 (0.53, 8.91, 128.65 ppm): 2 chemical-shift based assignments, quality = 0.958, support = 4.21, residual support = 25.3: HG13 ILE 101 - HN GLN 102 4.85 +/- 0.72 32.295% * 99.9028% (0.96 4.22 25.34) = 99.797% kept * QD1 ILE 101 - HN GLN 102 4.13 +/- 0.80 67.705% * 0.0972% (0.20 0.02 25.34) = 0.203% Reference assignment eliminated. Distance limit 5.50 A violated in 3 structures by 0.06 A, kept. Peak 44 (2.14, 8.91, 128.65 ppm): 9 chemical-shift based assignments, quality = 0.431, support = 2.51, residual support = 18.2: HB3 GLU- 75 - HN GLN 102 3.62 +/- 1.28 62.956% * 40.4431% (0.74 4.32 31.38) = 58.108% kept * HG3 GLN 102 - HN GLN 102 4.21 +/- 0.46 31.290% * 58.6515% (0.99 4.72 29.32) = 41.883% HG2 PRO 104 - HN GLN 102 7.48 +/- 1.63 5.341% * 0.0625% (0.25 0.02 0.02) = 0.008% HB3 LYS+ 78 - HN GLN 102 9.63 +/- 1.85 0.391% * 0.2095% (0.83 0.02 0.02) = 0.002% HB VAL 47 - HN GLN 102 20.48 +/- 1.90 0.004% * 0.2459% (0.98 0.02 0.02) = 0.000% HB3 LEU 43 - HN GLN 102 16.90 +/- 1.41 0.013% * 0.0387% (0.15 0.02 0.02) = 0.000% HB2 ASP- 28 - HN GLN 102 23.38 +/- 2.06 0.002% * 0.2459% (0.98 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLN 102 22.53 +/- 2.96 0.002% * 0.0590% (0.23 0.02 0.02) = 0.000% HG3 GLU- 56 - HN GLN 102 25.55 +/- 2.47 0.001% * 0.0439% (0.17 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 2 structures by 0.07 A, kept. Peak 45 (4.24, 8.91, 128.65 ppm): 12 chemical-shift based assignments, quality = 0.277, support = 2.81, residual support = 31.4: HA GLU- 75 - HN GLN 102 4.73 +/- 0.80 97.262% * 84.5069% (0.28 2.81 31.38) = 99.961% kept HA LYS+ 110 - HN GLN 102 13.46 +/- 2.71 2.019% * 1.0514% (0.48 0.02 0.02) = 0.026% HA GLU- 18 - HN GLN 102 14.71 +/- 2.11 0.270% * 1.8736% (0.86 0.02 0.02) = 0.006% HA LYS+ 108 - HN GLN 102 15.44 +/- 2.04 0.144% * 1.8736% (0.86 0.02 0.02) = 0.003% HA2 GLY 114 - HN GLN 102 15.85 +/- 2.41 0.195% * 1.3101% (0.60 0.02 0.02) = 0.003% HA ALA 42 - HN GLN 102 21.06 +/- 1.62 0.020% * 1.1364% (0.52 0.02 0.02) = 0.000% HA PRO 59 - HN GLN 102 25.05 +/- 3.72 0.010% * 1.9371% (0.89 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLN 102 17.91 +/- 1.75 0.060% * 0.3109% (0.14 0.02 0.02) = 0.000% HA SER 49 - HN GLN 102 25.95 +/- 2.05 0.006% * 1.9371% (0.89 0.02 0.02) = 0.000% HB3 SER 49 - HN GLN 102 26.20 +/- 2.40 0.006% * 0.9684% (0.45 0.02 0.02) = 0.000% HA GLU- 56 - HN GLN 102 26.76 +/- 2.86 0.005% * 1.0514% (0.48 0.02 0.02) = 0.000% HA GLU- 54 - HN GLN 102 30.76 +/- 2.83 0.002% * 2.0432% (0.94 0.02 0.02) = 0.000% Reference assignment not found: HA ASN 89 - HN GLN 102 Distance limit 5.50 A violated in 3 structures by 0.03 A, kept. Peak 49 (8.73, 8.74, 127.82 ppm): 1 diagonal assignment: * HN ILE 101 - HN ILE 101 (0.90) kept Peak 50 (4.46, 8.74, 127.82 ppm): 9 chemical-shift based assignments, quality = 0.997, support = 3.69, residual support = 8.44: * O HA ILE 100 - HN ILE 101 2.28 +/- 0.07 80.536% * 97.2696% (1.00 3.70 8.45) = 99.871% kept O HA ILE 101 - HN ILE 101 2.91 +/- 0.03 18.885% * 0.5249% (1.00 0.02 34.19) = 0.126% HA VAL 99 - HN ILE 101 5.42 +/- 0.45 0.526% * 0.4212% (0.80 0.02 5.78) = 0.003% HA ASN 76 - HN ILE 101 8.87 +/- 1.20 0.036% * 0.1171% (0.22 0.02 0.02) = 0.000% HA LYS+ 32 - HN ILE 101 13.61 +/- 1.55 0.002% * 0.5077% (0.96 0.02 0.02) = 0.000% HA LYS+ 111 - HN ILE 101 11.52 +/- 2.25 0.014% * 0.0712% (0.14 0.02 0.02) = 0.000% HA PRO 86 - HN ILE 101 17.06 +/- 1.89 0.001% * 0.5214% (0.99 0.02 0.02) = 0.000% HA GLU- 50 - HN ILE 101 24.88 +/- 2.13 0.000% * 0.4856% (0.92 0.02 0.02) = 0.000% HB THR 24 - HN ILE 101 20.08 +/- 3.07 0.000% * 0.0812% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 51 (2.06, 8.74, 127.82 ppm): 13 chemical-shift based assignments, quality = 0.839, support = 4.71, residual support = 29.1: * HB3 GLU- 75 - HN ILE 101 3.89 +/- 0.88 94.793% * 97.8042% (0.84 4.71 29.11) = 99.993% kept HD3 LYS+ 110 - HN ILE 101 13.70 +/- 3.55 3.659% * 0.1234% (0.25 0.02 0.02) = 0.005% HB3 LYS+ 110 - HN ILE 101 12.48 +/- 2.76 0.547% * 0.1234% (0.25 0.02 0.02) = 0.001% HB2 LYS+ 110 - HN ILE 101 13.10 +/- 2.98 0.560% * 0.0979% (0.20 0.02 0.02) = 0.001% HB3 LYS+ 120 - HN ILE 101 18.04 +/- 2.97 0.077% * 0.3001% (0.61 0.02 0.02) = 0.000% HB3 GLU- 107 - HN ILE 101 15.15 +/- 2.79 0.151% * 0.0763% (0.15 0.02 0.02) = 0.000% HB VAL 62 - HN ILE 101 16.32 +/- 2.66 0.042% * 0.2218% (0.45 0.02 0.02) = 0.000% HG3 PRO 86 - HN ILE 101 16.64 +/- 2.03 0.030% * 0.2218% (0.45 0.02 0.02) = 0.000% HB2 LEU 43 - HN ILE 101 13.62 +/- 0.84 0.083% * 0.0763% (0.15 0.02 0.02) = 0.000% HB2 GLU- 45 - HN ILE 101 18.85 +/- 1.47 0.013% * 0.3592% (0.73 0.02 0.02) = 0.000% HB VAL 125 - HN ILE 101 18.97 +/- 4.18 0.034% * 0.0670% (0.14 0.02 0.02) = 0.000% HA1 GLY 58 - HN ILE 101 20.09 +/- 2.74 0.010% * 0.0720% (0.15 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN ILE 101 28.39 +/- 2.77 0.001% * 0.4567% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 52 (0.85, 8.74, 127.82 ppm): 12 chemical-shift based assignments, quality = 0.695, support = 2.47, residual support = 23.8: * O HB ILE 101 - HN ILE 101 3.21 +/- 0.62 47.893% * 59.9405% (1.00 3.54 34.19) = 69.617% kept HG LEU 74 - HN ILE 101 3.85 +/- 1.30 32.531% * 38.3583% (0.43 5.26 27.84) = 30.261% QG2 ILE 100 - HN ILE 101 4.05 +/- 0.33 19.346% * 0.2586% (0.76 0.02 8.45) = 0.121% QG2 VAL 122 - HN ILE 101 10.73 +/- 2.86 0.133% * 0.1517% (0.45 0.02 0.02) = 0.000% QG1 VAL 40 - HN ILE 101 11.13 +/- 1.45 0.060% * 0.0753% (0.22 0.02 0.02) = 0.000% QD1 ILE 29 - HN ILE 101 15.44 +/- 1.80 0.007% * 0.1391% (0.41 0.02 0.02) = 0.000% QD1 LEU 90 - HN ILE 101 19.95 +/- 2.41 0.002% * 0.2709% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN ILE 101 15.69 +/- 2.09 0.010% * 0.0593% (0.17 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 101 15.86 +/- 3.10 0.008% * 0.0670% (0.20 0.02 0.02) = 0.000% QG2 VAL 47 - HN ILE 101 14.80 +/- 1.65 0.008% * 0.0593% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 101 22.91 +/- 2.85 0.001% * 0.3265% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ILE 101 22.75 +/- 2.51 0.001% * 0.2935% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 53 (1.61, 8.74, 127.82 ppm): 10 chemical-shift based assignments, quality = 0.645, support = 4.71, residual support = 34.1: * HG12 ILE 101 - HN ILE 101 3.16 +/- 0.93 73.091% * 95.8276% (0.65 4.71 34.19) = 99.843% kept HB ILE 100 - HN ILE 101 4.26 +/- 0.52 26.371% * 0.4066% (0.65 0.02 8.45) = 0.153% HG3 LYS+ 110 - HN ILE 101 13.20 +/- 3.34 0.184% * 0.6066% (0.96 0.02 0.02) = 0.002% HG3 LYS+ 78 - HN ILE 101 11.98 +/- 2.35 0.144% * 0.5802% (0.92 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN ILE 101 13.51 +/- 3.45 0.065% * 0.6161% (0.98 0.02 0.02) = 0.001% HB2 LEU 67 - HN ILE 101 12.22 +/- 1.39 0.073% * 0.4066% (0.65 0.02 0.02) = 0.000% HB3 LEU 17 - HN ILE 101 12.65 +/- 1.89 0.044% * 0.5452% (0.87 0.02 0.02) = 0.000% HG LEU 23 - HN ILE 101 17.32 +/- 2.75 0.014% * 0.3559% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN ILE 101 16.11 +/- 1.94 0.006% * 0.4804% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN ILE 101 16.27 +/- 1.67 0.007% * 0.1748% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 54 (1.26, 8.74, 127.82 ppm): 3 chemical-shift based assignments, quality = 0.825, support = 5.26, residual support = 27.8: HG LEU 74 - HN ILE 101 3.85 +/- 1.30 88.150% * 99.5764% (0.83 5.26 27.84) = 99.987% kept HB3 LEU 74 - HN ILE 101 5.61 +/- 1.51 11.751% * 0.0907% (0.20 0.02 27.84) = 0.012% HG2 LYS+ 32 - HN ILE 101 14.91 +/- 1.58 0.099% * 0.3329% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.71, 8.74, 127.82 ppm): 11 chemical-shift based assignments, quality = 0.876, support = 4.68, residual support = 31.7: * QG2 ILE 101 - HN ILE 101 3.08 +/- 0.65 66.812% * 84.7927% (0.94 5.05 34.19) = 92.729% kept HG LEU 74 - HN ILE 101 3.85 +/- 1.30 32.626% * 13.6127% (0.15 5.26 27.84) = 7.270% QD1 ILE 68 - HN ILE 101 8.36 +/- 0.83 0.252% * 0.2009% (0.57 0.02 0.02) = 0.001% HG LEU 67 - HN ILE 101 10.53 +/- 1.28 0.055% * 0.2296% (0.65 0.02 0.02) = 0.000% QG2 VAL 40 - HN ILE 101 10.90 +/- 1.22 0.040% * 0.2842% (0.80 0.02 0.02) = 0.000% QG2 VAL 94 - HN ILE 101 10.86 +/- 1.94 0.084% * 0.0622% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ILE 101 11.49 +/- 2.39 0.052% * 0.0885% (0.25 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 101 10.84 +/- 0.88 0.048% * 0.0790% (0.22 0.02 0.02) = 0.000% QG2 ILE 48 - HN ILE 101 15.45 +/- 1.88 0.007% * 0.3518% (0.99 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 101 12.41 +/- 0.93 0.022% * 0.0548% (0.15 0.02 0.02) = 0.000% HG2 PRO 59 - HN ILE 101 23.51 +/- 3.61 0.001% * 0.2438% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 56 (0.54, 8.74, 127.82 ppm): 2 chemical-shift based assignments, quality = 0.306, support = 3.45, residual support = 21.5: * QD1 ILE 101 - HN ILE 101 2.73 +/- 0.88 74.682% * 36.4678% (0.49 5.49 34.19) = 62.869% kept HG13 ILE 101 - HN ILE 101 3.77 +/- 0.74 25.318% * 63.5322% (0.94 4.92 34.19) = 37.131% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 57 (4.47, 8.35, 127.86 ppm): 9 chemical-shift based assignments, quality = 0.681, support = 0.0151, residual support = 0.0151: HA ILE 101 - HN ALA 103 5.86 +/- 0.20 63.678% * 15.4624% (0.90 0.02 0.02) = 75.721% kept HA ILE 100 - HN ALA 103 7.84 +/- 0.69 12.203% * 15.8451% (0.92 0.02 0.02) = 14.870% HA ASN 76 - HN ALA 103 9.46 +/- 2.07 9.309% * 6.2866% (0.37 0.02 0.02) = 4.500% HA SER 77 - HN ALA 103 9.90 +/- 2.60 7.680% * 2.5845% (0.15 0.02 0.02) = 1.526% HA CYS 123 - HN ALA 103 11.53 +/- 2.67 4.915% * 3.7292% (0.22 0.02 0.02) = 1.410% HA VAL 99 - HN ALA 103 10.82 +/- 0.58 1.716% * 10.1595% (0.59 0.02 0.02) = 1.340% HA PRO 86 - HN ALA 103 15.97 +/- 2.39 0.391% * 16.4186% (0.96 0.02 0.02) = 0.494% HA LYS+ 32 - HN ALA 103 17.50 +/- 1.18 0.105% * 16.7131% (0.97 0.02 0.02) = 0.135% HA GLU- 50 - HN ALA 103 30.19 +/- 2.19 0.004% * 12.8010% (0.75 0.02 0.02) = 0.004% Reference assignment not found: HA ALA 103 - HN ALA 103 Distance limit 5.19 A violated in 20 structures by 0.68 A, eliminated. Peak unassigned. Peak 58 (1.29, 8.35, 127.86 ppm): 6 chemical-shift based assignments, quality = 0.366, support = 2.93, residual support = 8.66: * O QB ALA 103 - HN ALA 103 2.68 +/- 0.32 99.443% * 93.5796% (0.37 2.93 8.66) = 99.992% kept HB3 LEU 74 - HN ALA 103 10.31 +/- 1.92 0.390% * 1.4228% (0.81 0.02 0.02) = 0.006% HG LEU 74 - HN ALA 103 9.04 +/- 1.17 0.165% * 1.2482% (0.71 0.02 0.02) = 0.002% QG2 THR 46 - HN ALA 103 19.66 +/- 0.99 0.001% * 1.5724% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN ALA 103 18.49 +/- 1.40 0.001% * 0.4736% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN ALA 103 33.78 +/- 3.09 0.000% * 1.7034% (0.97 0.02 0.02) = 0.000% Distance limit 5.32 A violated in 0 structures by 0.00 A, kept. Peak 59 (1.89, 8.35, 127.86 ppm): 8 chemical-shift based assignments, quality = 0.437, support = 3.39, residual support = 13.0: * HB3 GLN 102 - HN ALA 103 4.44 +/- 0.18 97.804% * 94.0176% (0.44 3.39 12.96) = 99.976% kept HG3 LYS+ 120 - HN ALA 103 13.57 +/- 3.39 1.097% * 0.9907% (0.78 0.02 0.02) = 0.012% HB3 CYS 123 - HN ALA 103 13.10 +/- 2.86 0.445% * 1.0732% (0.85 0.02 0.02) = 0.005% HB3 ARG+ 84 - HN ALA 103 13.55 +/- 2.88 0.450% * 0.9455% (0.75 0.02 0.02) = 0.005% HG2 GLU- 18 - HN ALA 103 14.61 +/- 1.76 0.142% * 1.2263% (0.97 0.02 0.02) = 0.002% HB3 MET 118 - HN ALA 103 17.49 +/- 2.76 0.054% * 0.8004% (0.63 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ALA 103 23.74 +/- 3.65 0.007% * 0.3440% (0.27 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ALA 103 31.76 +/- 3.35 0.001% * 0.6022% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 60 (8.35, 8.35, 127.86 ppm): 1 diagonal assignment: * HN ALA 103 - HN ALA 103 (0.97) kept Peak 61 (4.76, 8.35, 127.86 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA MET 118 - HN ALA 103 16.99 +/- 2.79 19.081% * 23.9940% (0.67 0.02 0.02) = 27.077% HA LYS+ 113 - HN ALA 103 14.14 +/- 1.59 43.183% * 9.7120% (0.27 0.02 0.02) = 24.804% HA ASP- 115 - HN ALA 103 16.77 +/- 1.87 15.178% * 22.5967% (0.63 0.02 0.02) = 20.285% HA VAL 40 - HN ALA 103 18.77 +/- 1.21 8.988% * 26.6948% (0.75 0.02 0.02) = 14.190% HA PRO 116 - HN ALA 103 17.31 +/- 2.05 13.569% * 17.0025% (0.47 0.02 0.02) = 13.645% Reference assignment not found: HA ASN 89 - HN ALA 103 Peak unassigned. Peak 62 (2.14, 8.35, 127.86 ppm): 7 chemical-shift based assignments, quality = 0.964, support = 3.04, residual support = 12.9: * HG3 GLN 102 - HN ALA 103 4.24 +/- 0.80 62.469% * 97.3850% (0.97 3.05 12.96) = 99.742% kept HB3 GLU- 75 - HN ALA 103 6.17 +/- 1.37 13.998% * 0.4544% (0.69 0.02 0.02) = 0.104% HB3 LYS+ 78 - HN ALA 103 10.49 +/- 3.89 10.067% * 0.6091% (0.92 0.02 0.02) = 0.101% HG2 PRO 104 - HN ALA 103 5.70 +/- 0.78 13.462% * 0.2416% (0.37 0.02 15.14) = 0.053% HB VAL 47 - HN ALA 103 22.84 +/- 1.48 0.002% * 0.5774% (0.87 0.02 0.02) = 0.000% HB2 ASP- 28 - HN ALA 103 25.28 +/- 1.81 0.001% * 0.5774% (0.87 0.02 0.02) = 0.000% HA1 GLY 58 - HN ALA 103 25.56 +/- 3.10 0.001% * 0.1551% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 63 (8.90, 8.35, 127.86 ppm): 2 chemical-shift based assignments, quality = 0.956, support = 3.44, residual support = 13.0: * HN GLN 102 - HN ALA 103 4.41 +/- 0.13 99.994% * 99.7978% (0.96 3.44 12.96) = 100.000% kept HN ASP- 36 - HN ALA 103 22.98 +/- 2.27 0.006% * 0.2022% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 64 (0.20, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (3.53, 8.43, 127.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (8.95, 8.96, 127.54 ppm): 1 diagonal assignment: * HN MET 97 - HN MET 97 (0.76) kept Peak 67 (4.84, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.604, support = 1.33, residual support = 2.61: O HA THR 96 - HN MET 97 2.33 +/- 0.07 73.465% * 98.3958% (0.61 1.34 2.62) = 99.569% kept * O HA MET 97 - HN MET 97 2.77 +/- 0.06 26.534% * 1.1797% (0.49 0.02 1.27) = 0.431% HA GLU- 107 - HN MET 97 16.32 +/- 2.81 0.001% * 0.4245% (0.18 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 68 (1.66, 8.96, 127.54 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 1.27, residual support = 1.27: * O HB3 MET 97 - HN MET 97 2.87 +/- 0.36 99.862% * 95.1843% (0.92 1.27 1.27) = 99.998% kept HG3 ARG+ 84 - HN MET 97 10.15 +/- 1.53 0.098% * 1.6212% (1.00 0.02 0.02) = 0.002% HB3 ARG+ 22 - HN MET 97 12.42 +/- 1.20 0.034% * 1.4063% (0.87 0.02 0.02) = 0.001% HG LEU 23 - HN MET 97 15.63 +/- 0.89 0.005% * 0.2501% (0.15 0.02 0.02) = 0.000% HB3 MET 126 - HN MET 97 25.19 +/- 3.48 0.000% * 1.1772% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN MET 97 27.47 +/- 2.20 0.000% * 0.3609% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 69 (0.69, 8.96, 127.54 ppm): 8 chemical-shift based assignments, quality = 0.529, support = 1.97, residual support = 9.18: QD1 ILE 19 - HN MET 97 5.32 +/- 0.44 36.567% * 52.0859% (1.00 3.71 17.33) = 52.977% kept HG12 ILE 19 - HN MET 97 5.44 +/- 0.75 35.934% * 46.8693% (0.97 3.46 17.33) = 46.846% QG2 VAL 94 - HN MET 97 6.08 +/- 0.56 19.934% * 0.2756% (0.98 0.02 0.02) = 0.153% QG2 ILE 101 - HN MET 97 8.89 +/- 2.53 7.061% * 0.1156% (0.41 0.02 0.02) = 0.023% QG1 VAL 62 - HN MET 97 13.73 +/- 1.73 0.230% * 0.1479% (0.53 0.02 0.02) = 0.001% HG LEU 67 - HN MET 97 13.47 +/- 1.10 0.150% * 0.2148% (0.76 0.02 0.02) = 0.001% QG2 ILE 48 - HN MET 97 14.04 +/- 1.04 0.117% * 0.0868% (0.31 0.02 0.02) = 0.000% HG2 PRO 59 - HN MET 97 24.14 +/- 2.65 0.008% * 0.2041% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.09 A, kept. Peak 70 (4.69, 8.96, 127.54 ppm): 7 chemical-shift based assignments, quality = 0.577, support = 0.0168, residual support = 0.0168: HA TYR 83 - HN MET 97 8.24 +/- 1.97 60.684% * 16.2356% (0.69 0.02 0.02) = 84.054% kept HA2 GLY 30 - HN MET 97 8.96 +/- 0.43 35.324% * 3.6469% (0.15 0.02 0.02) = 10.990% HA ASN 119 - HN MET 97 17.34 +/- 2.18 1.134% * 23.4267% (0.99 0.02 0.02) = 2.267% HA ASN 89 - HN MET 97 18.27 +/- 1.86 0.486% * 23.1678% (0.98 0.02 0.02) = 0.960% HA THR 61 - HN MET 97 20.02 +/- 2.25 0.474% * 23.5834% (1.00 0.02 0.02) = 0.954% HA LYS+ 120 - HN MET 97 16.13 +/- 1.97 1.560% * 4.6775% (0.20 0.02 0.02) = 0.623% HA ASP- 36 - HN MET 97 19.41 +/- 1.46 0.338% * 5.2622% (0.22 0.02 0.02) = 0.152% Distance limit 5.50 A violated in 18 structures by 2.76 A, eliminated. Peak unassigned. Peak 71 (4.94, 8.96, 127.54 ppm): 3 chemical-shift based assignments, quality = 0.434, support = 0.0194, residual support = 6.15: * HA HIS+ 98 - HN MET 97 5.64 +/- 0.27 95.495% * 42.0721% (0.45 0.02 6.35) = 96.855% kept HA ALA 33 - HN MET 97 10.13 +/- 1.15 3.491% * 28.9639% (0.31 0.02 0.02) = 2.438% HA GLN 102 - HN MET 97 12.79 +/- 1.10 1.013% * 28.9639% (0.31 0.02 0.02) = 0.707% Distance limit 5.50 A violated in 10 structures by 0.20 A, eliminated. Peak unassigned. Peak 72 (5.26, 8.96, 127.54 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.02: HA PHE 21 - HN MET 97 9.05 +/- 0.76 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 3.55 A, eliminated. Peak unassigned. Peak 73 (8.58, 8.96, 127.54 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 1.58, residual support = 1.58: * T HN LYS+ 20 - HN MET 97 5.03 +/- 0.54 99.306% * 92.3022% (0.45 1.58 1.58) = 99.981% kept HN VAL 80 - HN MET 97 14.45 +/- 1.73 0.446% * 2.5754% (0.99 0.02 0.02) = 0.013% HN VAL 73 - HN MET 97 15.17 +/- 1.47 0.162% * 2.5754% (0.99 0.02 0.02) = 0.005% HN THR 39 - HN MET 97 17.13 +/- 1.08 0.087% * 2.5470% (0.98 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 4 structures by 0.05 A, kept. Peak 74 (8.32, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 75 (0.85, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (4.13, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (1.81, 8.32, 127.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (7.99, 8.01, 126.97 ppm): 1 diagonal assignment: * HN MET 126 - HN MET 126 (0.81) kept Peak 79 (4.19, 8.01, 126.97 ppm): 6 chemical-shift based assignments, quality = 0.969, support = 1.0, residual support = 2.0: * O HA MET 126 - HN MET 126 2.64 +/- 0.27 99.995% * 94.3860% (0.97 1.00 2.00) = 100.000% kept HA ASP- 82 - HN MET 126 22.85 +/- 6.62 0.002% * 1.2212% (0.63 0.02 0.02) = 0.000% HA GLU- 109 - HN MET 126 18.59 +/- 4.13 0.003% * 0.7085% (0.36 0.02 0.02) = 0.000% HA VAL 73 - HN MET 126 22.97 +/- 5.73 0.001% * 1.4426% (0.74 0.02 0.02) = 0.000% HA GLU- 64 - HN MET 126 34.26 +/- 7.02 0.000% * 1.6930% (0.87 0.02 0.02) = 0.000% HA LYS+ 44 - HN MET 126 32.64 +/- 4.19 0.000% * 0.5487% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 80 (1.61, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (8.34, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (0.85, 8.35, 126.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (4.66, 8.88, 126.48 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 3.46, residual support = 15.1: * O HA ASP- 36 - HN ASP- 36 2.58 +/- 0.13 99.997% * 98.1439% (1.00 3.46 15.07) = 100.000% kept HA TYR 83 - HN ASP- 36 20.28 +/- 4.25 0.002% * 0.3899% (0.69 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASP- 36 18.77 +/- 0.71 0.001% * 0.4545% (0.80 0.02 0.02) = 0.000% HA LYS+ 120 - HN ASP- 36 27.58 +/- 4.28 0.000% * 0.5664% (1.00 0.02 0.02) = 0.000% HA ASN 89 - HN ASP- 36 29.00 +/- 6.06 0.000% * 0.1752% (0.31 0.02 0.02) = 0.000% HA THR 61 - HN ASP- 36 22.43 +/- 2.64 0.000% * 0.1123% (0.20 0.02 0.02) = 0.000% HA ASN 119 - HN ASP- 36 28.76 +/- 4.30 0.000% * 0.1578% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 84 (2.64, 8.88, 126.48 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 3.08, residual support = 15.1: * O HB3 ASP- 36 - HN ASP- 36 3.78 +/- 0.30 99.984% * 88.2492% (0.14 3.08 15.07) = 100.000% kept HB3 ASP- 82 - HN ASP- 36 22.63 +/- 3.80 0.006% * 4.1961% (0.99 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 36 22.90 +/- 1.02 0.002% * 4.2330% (1.00 0.02 0.02) = 0.000% HE2 LYS+ 20 - HN ASP- 36 20.51 +/- 1.55 0.006% * 1.3067% (0.31 0.02 0.02) = 0.000% HE2 LYS+ 120 - HN ASP- 36 27.84 +/- 5.56 0.001% * 0.8378% (0.20 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ASP- 36 27.64 +/- 0.70 0.001% * 1.1771% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 85 (8.87, 8.88, 126.48 ppm): 1 diagonal assignment: * HN ASP- 36 - HN ASP- 36 (0.87) kept Peak 86 (2.52, 8.88, 126.48 ppm): 5 chemical-shift based assignments, quality = 0.92, support = 2.84, residual support = 13.9: * O HB2 ASP- 36 - HN ASP- 36 3.44 +/- 0.29 62.786% * 86.4876% (1.00 3.08 15.07) = 92.091% kept O HB3 ASP- 36 - HN ASP- 36 3.78 +/- 0.30 37.212% * 12.5331% (0.14 3.08 15.07) = 7.909% HA1 GLY 58 - HN ASP- 36 22.90 +/- 1.02 0.001% * 0.5176% (0.92 0.02 0.02) = 0.000% HB2 ASP- 115 - HN ASP- 36 25.10 +/- 2.67 0.001% * 0.3857% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN ASP- 36 23.93 +/- 4.59 0.002% * 0.0760% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 87 (4.28, 8.88, 126.48 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ARG+ 84 - HN ASP- 36 20.57 +/- 6.28 26.406% * 9.8906% (0.83 0.02 0.02) = 30.197% HA THR 106 - HN ASP- 36 24.77 +/- 5.01 11.763% * 10.6195% (0.90 0.02 0.02) = 14.443% HA VAL 65 - HN ASP- 36 21.41 +/- 2.10 12.104% * 10.2714% (0.87 0.02 0.02) = 14.375% HA SER 85 - HN ASP- 36 22.07 +/- 5.42 10.233% * 10.9308% (0.92 0.02 0.02) = 12.933% HD3 PRO 59 - HN ASP- 36 25.14 +/- 1.73 4.738% * 10.9308% (0.92 0.02 0.02) = 5.989% HA GLU- 75 - HN ASP- 36 22.93 +/- 1.40 7.137% * 6.2299% (0.53 0.02 0.02) = 5.141% HA PRO 52 - HN ASP- 36 27.19 +/- 2.20 3.074% * 10.9308% (0.92 0.02 0.02) = 3.885% HA PRO 104 - HN ASP- 36 22.92 +/- 2.20 7.506% * 3.6547% (0.31 0.02 0.02) = 3.172% HA ALA 91 - HN ASP- 36 28.33 +/- 4.75 2.438% * 11.2013% (0.94 0.02 0.02) = 3.157% HA GLU- 56 - HN ASP- 36 25.14 +/- 2.67 5.882% * 3.6547% (0.31 0.02 0.02) = 2.486% HA LEU 90 - HN ASP- 36 28.57 +/- 5.33 2.112% * 9.0493% (0.76 0.02 0.02) = 2.210% HA2 GLY 114 - HN ASP- 36 23.15 +/- 2.37 6.607% * 2.6363% (0.22 0.02 0.02) = 2.014% Peak unassigned. Peak 88 (7.76, 8.88, 126.48 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 3.76, residual support = 17.9: * T HN ALA 37 - HN ASP- 36 2.69 +/- 0.91 99.930% * 98.8466% (1.00 3.76 17.93) = 100.000% kept HN ALA 42 - HN ASP- 36 11.67 +/- 0.58 0.061% * 0.1043% (0.20 0.02 0.02) = 0.000% HN VAL 125 - HN ASP- 36 26.85 +/- 6.08 0.007% * 0.5222% (0.99 0.02 0.02) = 0.000% HN SER 124 - HN ASP- 36 27.21 +/- 4.65 0.002% * 0.5269% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 89 (1.92, 8.88, 126.48 ppm): 14 chemical-shift based assignments, quality = 0.999, support = 1.63, residual support = 2.3: * O HB3 PRO 35 - HN ASP- 36 4.08 +/- 0.11 99.902% * 91.1150% (1.00 1.63 2.30) = 99.999% kept HG3 PRO 31 - HN ASP- 36 14.22 +/- 0.45 0.059% * 0.2789% (0.25 0.02 0.02) = 0.000% HB ILE 29 - HN ASP- 36 19.61 +/- 0.85 0.009% * 1.0793% (0.96 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 36 21.74 +/- 2.40 0.006% * 0.7682% (0.69 0.02 0.02) = 0.000% HB2 PRO 116 - HN ASP- 36 26.14 +/- 4.25 0.004% * 0.8547% (0.76 0.02 0.02) = 0.000% HB2 LEU 23 - HN ASP- 36 23.75 +/- 0.91 0.003% * 1.0963% (0.98 0.02 0.02) = 0.000% HB3 GLU- 56 - HN ASP- 36 25.27 +/- 2.58 0.002% * 1.0793% (0.96 0.02 0.02) = 0.000% HB3 GLN 102 - HN ASP- 36 23.70 +/- 2.33 0.003% * 0.6783% (0.61 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ASP- 36 22.93 +/- 1.80 0.004% * 0.5014% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ASP- 36 25.77 +/- 2.05 0.002% * 0.8955% (0.80 0.02 0.02) = 0.000% HB3 CYS 123 - HN ASP- 36 27.26 +/- 4.83 0.003% * 0.2490% (0.22 0.02 0.02) = 0.000% HB3 MET 118 - HN ASP- 36 29.00 +/- 4.49 0.002% * 0.4598% (0.41 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASP- 36 28.93 +/- 2.19 0.001% * 0.6332% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ASP- 36 28.64 +/- 2.60 0.001% * 0.3110% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 90 (2.10, 8.88, 126.48 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 LEU 43 - HN ASP- 36 12.26 +/- 0.74 38.470% * 13.0500% (0.94 0.02 0.02) = 48.008% HB2 LEU 43 - HN ASP- 36 12.14 +/- 0.66 40.609% * 8.3674% (0.61 0.02 0.02) = 32.493% HB VAL 87 - HN ASP- 36 25.73 +/- 7.59 6.106% * 12.3722% (0.90 0.02 0.02) = 7.224% HB VAL 125 - HN ASP- 36 27.69 +/- 6.65 5.626% * 8.9244% (0.65 0.02 0.02) = 4.801% HB3 GLU- 75 - HN ASP- 36 21.64 +/- 1.50 1.357% * 13.5884% (0.98 0.02 0.02) = 1.764% HB VAL 65 - HN ASP- 36 21.72 +/- 1.38 1.311% * 12.7348% (0.92 0.02 0.02) = 1.597% HB2 LYS+ 110 - HN ASP- 36 24.36 +/- 5.45 2.247% * 7.2581% (0.53 0.02 0.02) = 1.560% HG3 GLU- 56 - HN ASP- 36 23.96 +/- 2.60 0.914% * 12.7348% (0.92 0.02 0.02) = 1.113% HD3 LYS+ 110 - HN ASP- 36 25.05 +/- 5.42 1.836% * 6.1849% (0.45 0.02 0.02) = 1.086% HA1 GLY 58 - HN ASP- 36 22.90 +/- 1.02 0.900% * 2.6565% (0.19 0.02 0.02) = 0.229% HB3 LYS+ 120 - HN ASP- 36 27.44 +/- 4.92 0.625% * 2.1286% (0.15 0.02 0.02) = 0.127% Peak unassigned. Peak 91 (4.26, 8.78, 126.61 ppm): 13 chemical-shift based assignments, quality = 0.621, support = 1.03, residual support = 0.557: HA2 GLY 114 - HN THR 95 5.25 +/- 1.52 54.041% * 66.1692% (0.80 1.32 0.72) = 77.886% kept HA SER 85 - HN THR 95 5.93 +/- 2.21 41.497% * 24.3572% (0.80 0.48 0.21) = 22.015% HA ARG+ 84 - HN THR 95 8.37 +/- 2.33 3.571% * 1.1262% (0.89 0.02 0.02) = 0.088% HA ALA 91 - HN THR 95 10.74 +/- 0.57 0.276% * 0.9597% (0.76 0.02 0.02) = 0.006% HA LEU 90 - HN THR 95 11.12 +/- 1.79 0.368% * 0.2485% (0.20 0.02 0.02) = 0.002% HA THR 106 - HN THR 95 12.02 +/- 1.00 0.154% * 0.3876% (0.31 0.02 0.02) = 0.001% HA GLU- 75 - HN THR 95 14.96 +/- 1.61 0.042% * 1.2530% (0.99 0.02 0.02) = 0.001% HA LYS+ 108 - HN THR 95 15.43 +/- 1.98 0.044% * 0.6607% (0.52 0.02 0.02) = 0.001% HA VAL 65 - HN THR 95 21.97 +/- 1.88 0.004% * 1.0893% (0.86 0.02 0.02) = 0.000% HD3 PRO 59 - HN THR 95 28.53 +/- 2.41 0.001% * 1.0056% (0.80 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 95 29.27 +/- 1.64 0.001% * 1.1262% (0.89 0.02 0.02) = 0.000% HA PRO 59 - HN THR 95 29.04 +/- 2.28 0.001% * 0.6113% (0.48 0.02 0.02) = 0.000% HA PRO 52 - HN THR 95 31.88 +/- 1.34 0.000% * 1.0056% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.58 A, eliminated. Peak unassigned. Peak 92 (8.77, 8.78, 126.61 ppm): 1 diagonal assignment: * HN THR 95 - HN THR 95 (0.86) kept Peak 93 (3.99, 8.78, 126.61 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 3.26, residual support = 19.4: * O HB THR 95 - HN THR 95 2.86 +/- 0.58 97.958% * 97.6411% (1.00 3.26 19.43) = 99.996% kept HA ALA 93 - HN THR 95 6.08 +/- 0.28 1.836% * 0.1334% (0.22 0.02 0.02) = 0.003% HA1 GLY 92 - HN THR 95 8.83 +/- 0.49 0.198% * 0.5992% (1.00 0.02 0.02) = 0.001% HB3 SER 77 - HN THR 95 17.63 +/- 2.84 0.005% * 0.5919% (0.98 0.02 0.02) = 0.000% HA LYS+ 44 - HN THR 95 19.23 +/- 1.19 0.002% * 0.5992% (0.99 0.02 0.02) = 0.000% HB THR 39 - HN THR 95 22.63 +/- 2.64 0.001% * 0.4351% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.67, 8.78, 126.61 ppm): 4 chemical-shift based assignments, quality = 0.409, support = 4.82, residual support = 13.3: * QG2 VAL 94 - HN THR 95 2.85 +/- 0.55 99.864% * 98.2995% (0.41 4.82 13.32) = 99.999% kept QD1 ILE 19 - HN THR 95 10.25 +/- 1.08 0.083% * 0.3387% (0.34 0.02 0.02) = 0.000% HG12 ILE 19 - HN THR 95 11.43 +/- 1.26 0.051% * 0.4452% (0.45 0.02 0.02) = 0.000% QG1 VAL 62 - HN THR 95 18.41 +/- 1.70 0.002% * 0.9166% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.07, 8.78, 126.61 ppm): 3 chemical-shift based assignments, quality = 0.604, support = 4.35, residual support = 19.4: * QG2 THR 95 - HN THR 95 3.21 +/- 0.56 99.913% * 99.1649% (0.60 4.35 19.43) = 100.000% kept HG LEU 74 - HN THR 95 13.99 +/- 1.56 0.033% * 0.7192% (0.95 0.02 0.02) = 0.000% QG2 THR 79 - HN THR 95 13.22 +/- 2.30 0.054% * 0.1159% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 96 (4.86, 8.78, 126.61 ppm): 3 chemical-shift based assignments, quality = 0.831, support = 3.96, residual support = 23.6: HA THR 96 - HN THR 95 4.79 +/- 0.29 97.794% * 99.2264% (0.83 3.96 23.63) = 99.990% kept HA ILE 19 - HN THR 95 9.51 +/- 0.67 1.790% * 0.4582% (0.76 0.02 0.02) = 0.008% HA SER 69 - HN THR 95 14.05 +/- 2.54 0.416% * 0.3154% (0.52 0.02 0.02) = 0.001% Reference assignment not found: HA THR 95 - HN THR 95 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 97 (4.40, 8.78, 126.61 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 4.23, residual support = 19.4: O HA THR 95 - HN THR 95 2.92 +/- 0.02 99.238% * 98.0866% (0.99 4.23 19.43) = 99.999% kept HA CYS 121 - HN THR 95 8.93 +/- 1.85 0.734% * 0.1598% (0.34 0.02 0.02) = 0.001% HA SER 88 - HN THR 95 12.96 +/- 1.71 0.024% * 0.4324% (0.92 0.02 0.02) = 0.000% HA LYS+ 66 - HN THR 95 18.33 +/- 1.59 0.002% * 0.1758% (0.37 0.02 0.02) = 0.000% HA ALA 37 - HN THR 95 22.32 +/- 2.64 0.001% * 0.1598% (0.34 0.02 0.02) = 0.000% HA THR 24 - HN THR 95 23.82 +/- 1.16 0.000% * 0.3030% (0.64 0.02 0.02) = 0.000% HA THR 38 - HN THR 95 22.05 +/- 2.53 0.001% * 0.0927% (0.20 0.02 0.02) = 0.000% HA TRP 51 - HN THR 95 28.49 +/- 1.55 0.000% * 0.2841% (0.60 0.02 0.02) = 0.000% HA ASN 57 - HN THR 95 29.33 +/- 1.61 0.000% * 0.1758% (0.37 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 95 28.79 +/- 2.22 0.000% * 0.1302% (0.28 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 73 - HN THR 95 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 98 (1.84, 8.78, 126.61 ppm): 8 chemical-shift based assignments, quality = 0.94, support = 2.01, residual support = 2.42: HG3 PRO 112 - HN THR 95 3.90 +/- 1.23 85.983% * 95.0908% (0.94 2.01 2.43) = 99.864% kept HB2 PRO 104 - HN THR 95 6.21 +/- 1.06 13.756% * 0.7991% (0.80 0.02 8.00) = 0.134% HB3 LYS+ 72 - HN THR 95 16.63 +/- 2.24 0.080% * 0.8335% (0.83 0.02 0.02) = 0.001% HD3 LYS+ 117 - HN THR 95 13.43 +/- 1.58 0.111% * 0.3404% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN THR 95 17.56 +/- 2.04 0.031% * 0.9957% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN THR 95 19.09 +/- 2.70 0.037% * 0.1975% (0.20 0.02 0.02) = 0.000% HB3 PRO 59 - HN THR 95 30.37 +/- 2.93 0.001% * 0.9440% (0.94 0.02 0.02) = 0.000% HB2 PRO 59 - HN THR 95 30.15 +/- 2.74 0.001% * 0.7991% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.04 A, kept. Peak 99 (4.05, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 100 (0.86, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 101 (8.33, 8.35, 126.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 102 (7.86, 7.85, 126.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 104 (4.06, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 105 (8.30, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 106 (1.78, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 107 (0.84, 8.31, 126.24 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 108 (4.37, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 109 (1.39, 8.28, 126.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 110 (4.12, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 111 (8.47, 8.47, 126.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 112 (7.76, 7.75, 125.98 ppm): 2 diagonal assignments: * HN VAL 125 - HN VAL 125 (0.81) kept HN SER 124 - HN SER 124 (0.79) Peak 113 (3.88, 7.75, 125.98 ppm): 22 chemical-shift based assignments, quality = 0.851, support = 0.999, residual support = 1.99: * O HA VAL 125 - HN VAL 125 2.86 +/- 0.06 96.768% * 80.8578% (0.85 1.00 1.99) = 99.941% kept HA VAL 125 - HN SER 124 5.19 +/- 0.18 2.840% * 1.5383% (0.81 0.02 0.02) = 0.056% HA VAL 87 - HN SER 124 20.14 +/- 4.69 0.087% * 0.9330% (0.49 0.02 0.02) = 0.001% HB3 SER 88 - HN SER 124 20.78 +/- 4.78 0.062% * 0.7488% (0.39 0.02 0.02) = 0.001% HB3 SER 77 - HN VAL 125 19.79 +/- 8.00 0.082% * 0.3784% (0.20 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 125 19.55 +/- 7.97 0.103% * 0.2495% (0.13 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 124 17.40 +/- 3.31 0.005% * 1.4846% (0.78 0.02 0.02) = 0.000% HB2 SER 85 - HN SER 124 18.26 +/- 4.27 0.005% * 1.3796% (0.73 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 124 17.00 +/- 2.04 0.003% * 1.5247% (0.80 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 124 19.17 +/- 6.42 0.012% * 0.3600% (0.19 0.02 0.02) = 0.000% HA VAL 87 - HN VAL 125 22.36 +/- 4.74 0.004% * 0.9809% (0.52 0.02 0.02) = 0.000% HD2 PRO 86 - HN VAL 125 19.68 +/- 3.66 0.002% * 1.5607% (0.82 0.02 0.02) = 0.000% HB2 SER 85 - HN VAL 125 20.39 +/- 4.49 0.002% * 1.4503% (0.76 0.02 0.02) = 0.000% HB2 SER 77 - HN SER 124 19.00 +/- 6.41 0.012% * 0.2373% (0.12 0.02 0.02) = 0.000% HB3 SER 88 - HN VAL 125 22.70 +/- 4.72 0.003% * 0.7872% (0.41 0.02 0.02) = 0.000% HD2 PRO 116 - HN VAL 125 19.62 +/- 2.37 0.001% * 1.6028% (0.84 0.02 0.02) = 0.000% HD3 PRO 86 - HN SER 124 16.72 +/- 2.83 0.005% * 0.2373% (0.12 0.02 0.02) = 0.000% HD3 PRO 86 - HN VAL 125 18.92 +/- 3.43 0.003% * 0.2495% (0.13 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 125 29.27 +/- 3.88 0.000% * 1.1508% (0.61 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 124 28.77 +/- 2.99 0.000% * 1.0947% (0.58 0.02 0.02) = 0.000% HA ILE 48 - HN SER 124 34.01 +/- 3.49 0.000% * 0.5821% (0.31 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 125 34.61 +/- 4.30 0.000% * 0.6119% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 114 (8.36, 8.38, 125.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 115 (0.83, 8.38, 125.77 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (7.75, 7.77, 125.85 ppm): 2 diagonal assignments: * HN VAL 125 - HN VAL 125 (0.66) kept HN SER 124 - HN SER 124 (0.64) Peak 117 (4.48, 7.77, 125.85 ppm): 20 chemical-shift based assignments, quality = 0.666, support = 1.0, residual support = 0.999: * O HA CYS 123 - HN SER 124 2.26 +/- 0.03 99.696% * 81.9569% (0.67 1.00 1.00) = 99.994% kept HA CYS 123 - HN VAL 125 6.07 +/- 0.16 0.272% * 1.5514% (0.63 0.02 0.02) = 0.005% HA ASN 76 - HN VAL 125 18.85 +/- 7.27 0.006% * 1.8328% (0.74 0.02 0.02) = 0.000% HA SER 77 - HN VAL 125 18.82 +/- 7.31 0.008% * 1.3309% (0.54 0.02 0.02) = 0.000% HA ASN 76 - HN SER 124 18.37 +/- 5.94 0.003% * 1.9364% (0.79 0.02 0.02) = 0.000% HA SER 77 - HN SER 124 18.19 +/- 5.84 0.002% * 1.4061% (0.57 0.02 0.02) = 0.000% HA ILE 101 - HN SER 124 16.14 +/- 3.51 0.004% * 0.6983% (0.28 0.02 0.02) = 0.000% HA PRO 86 - HN SER 124 17.99 +/- 3.48 0.002% * 0.9178% (0.37 0.02 0.02) = 0.000% HA ILE 101 - HN VAL 125 17.20 +/- 4.09 0.002% * 0.6609% (0.27 0.02 0.02) = 0.000% HA ILE 100 - HN SER 124 17.56 +/- 3.17 0.001% * 0.7683% (0.31 0.02 0.02) = 0.000% HA ILE 100 - HN VAL 125 18.17 +/- 3.98 0.001% * 0.7272% (0.30 0.02 0.02) = 0.000% HA PRO 86 - HN VAL 125 20.10 +/- 3.92 0.001% * 0.8686% (0.35 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 125 24.22 +/- 4.28 0.000% * 1.0194% (0.41 0.02 0.02) = 0.000% HA LYS+ 32 - HN SER 124 23.52 +/- 2.99 0.000% * 1.0770% (0.44 0.02 0.02) = 0.000% HB THR 46 - HN VAL 125 31.76 +/- 3.86 0.000% * 0.5980% (0.24 0.02 0.02) = 0.000% HB THR 46 - HN SER 124 31.57 +/- 2.67 0.000% * 0.6318% (0.26 0.02 0.02) = 0.000% HA GLU- 50 - HN SER 124 37.98 +/- 3.09 0.000% * 0.4051% (0.16 0.02 0.02) = 0.000% HA LYS+ 55 - HN SER 124 41.63 +/- 4.11 0.000% * 0.6318% (0.26 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 125 38.32 +/- 4.14 0.000% * 0.3834% (0.16 0.02 0.02) = 0.000% HA LYS+ 55 - HN VAL 125 41.98 +/- 4.94 0.000% * 0.5980% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 118 (0.84, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 119 (1.57, 8.30, 125.36 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 120 (4.10, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 121 (8.33, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 122 (1.69, 8.35, 125.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 123 (8.59, 8.60, 125.48 ppm): 1 diagonal assignment: * HN LYS+ 20 - HN LYS+ 20 (0.90) kept Peak 124 (4.88, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.999, support = 4.67, residual support = 29.0: * O HA ILE 19 - HN LYS+ 20 2.19 +/- 0.02 99.847% * 99.4314% (1.00 4.67 29.04) = 100.000% kept HA THR 96 - HN LYS+ 20 6.65 +/- 0.49 0.144% * 0.1752% (0.41 0.02 0.02) = 0.000% HA SER 69 - HN LYS+ 20 10.62 +/- 0.77 0.009% * 0.3934% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 125 (0.00, 8.60, 125.48 ppm): 1 chemical-shift based assignment, quality = 0.999, support = 4.86, residual support = 29.0: * QG2 ILE 19 - HN LYS+ 20 4.04 +/- 0.21 100.000% *100.0000% (1.00 4.86 29.04) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 126 (0.67, 8.60, 125.48 ppm): 6 chemical-shift based assignments, quality = 0.525, support = 6.37, residual support = 29.0: * QD1 ILE 19 - HN LYS+ 20 2.89 +/- 0.69 75.362% * 98.5090% (0.53 6.38 29.04) = 99.874% kept HG12 ILE 19 - HN LYS+ 20 4.24 +/- 0.92 24.510% * 0.3796% (0.65 0.02 29.04) = 0.125% QG2 VAL 94 - HN LYS+ 20 9.23 +/- 0.66 0.077% * 0.3559% (0.61 0.02 0.02) = 0.000% QG1 VAL 62 - HN LYS+ 20 10.90 +/- 1.60 0.036% * 0.5855% (1.00 0.02 0.02) = 0.000% HG LEU 67 - HN LYS+ 20 12.02 +/- 0.93 0.014% * 0.0905% (0.15 0.02 0.02) = 0.000% HG2 PRO 59 - HN LYS+ 20 20.16 +/- 2.60 0.001% * 0.0794% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 127 (1.35, 8.60, 125.48 ppm): 8 chemical-shift based assignments, quality = 0.395, support = 2.82, residual support = 24.3: * O HB3 LYS+ 20 - HN LYS+ 20 3.50 +/- 0.19 54.337% * 46.6795% (0.76 5.44 46.86) = 51.753% kept HG13 ILE 19 - HN LYS+ 20 3.66 +/- 0.54 45.051% * 52.4844% (0.98 4.77 29.04) = 48.245% HG3 ARG+ 22 - HN LYS+ 20 9.26 +/- 1.17 0.258% * 0.2166% (0.96 0.02 0.02) = 0.001% HB2 LEU 17 - HN LYS+ 20 8.89 +/- 0.68 0.237% * 0.1716% (0.76 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 20 11.50 +/- 1.31 0.064% * 0.1261% (0.56 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN LYS+ 20 16.54 +/- 3.61 0.028% * 0.0843% (0.37 0.02 0.02) = 0.000% QB ALA 91 - HN LYS+ 20 16.25 +/- 1.48 0.008% * 0.1875% (0.83 0.02 0.02) = 0.000% QG2 THR 39 - HN LYS+ 20 14.03 +/- 1.06 0.016% * 0.0500% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 128 (4.83, 8.60, 125.48 ppm): 3 chemical-shift based assignments, quality = 0.871, support = 0.0181, residual support = 1.43: * HA MET 97 - HN LYS+ 20 6.08 +/- 1.27 60.059% * 54.6388% (0.96 0.02 1.58) = 90.331% kept HA THR 96 - HN LYS+ 20 6.65 +/- 0.49 39.856% * 8.7356% (0.15 0.02 0.02) = 9.584% HA GLU- 107 - HN LYS+ 20 19.81 +/- 2.92 0.085% * 36.6255% (0.65 0.02 0.02) = 0.085% Distance limit 5.50 A violated in 16 structures by 0.89 A, eliminated. Peak unassigned. Peak 129 (1.02, 8.60, 125.48 ppm): 4 chemical-shift based assignments, quality = 0.525, support = 5.01, residual support = 46.8: HG3 LYS+ 20 - HN LYS+ 20 4.52 +/- 0.32 80.384% * 97.9096% (0.53 5.02 46.86) = 99.825% kept QG1 VAL 99 - HN LYS+ 20 6.78 +/- 1.75 18.966% * 0.7017% (0.94 0.02 0.02) = 0.169% HG13 ILE 100 - HN LYS+ 20 12.73 +/- 2.18 0.321% * 0.7401% (1.00 0.02 0.02) = 0.003% HG LEU 74 - HN LYS+ 20 11.50 +/- 1.31 0.329% * 0.6487% (0.87 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 130 (4.65, 8.60, 125.48 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 3.26, residual support = 46.9: * O HA LYS+ 20 - HN LYS+ 20 2.84 +/- 0.02 99.030% * 98.8215% (1.00 3.26 46.86) = 99.998% kept HA TYR 83 - HN LYS+ 20 9.56 +/- 2.33 0.968% * 0.1870% (0.31 0.02 0.02) = 0.002% HA LYS+ 120 - HN LYS+ 20 20.27 +/- 1.75 0.001% * 0.5062% (0.83 0.02 0.02) = 0.000% HA ASP- 36 - HN LYS+ 20 20.17 +/- 0.65 0.001% * 0.4852% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 131 (7.94, 7.94, 125.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 132 (4.52, 7.94, 125.23 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 133 (5.25, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 1.47, residual support = 7.55: * O HA PHE 21 - HN ARG+ 22 2.23 +/- 0.01 100.000% *100.0000% (0.92 1.47 7.55) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 134 (1.20, 8.94, 125.29 ppm): 2 chemical-shift based assignments, quality = 0.35, support = 0.0124, residual support = 0.0124: HB ILE 68 - HN ARG+ 22 10.32 +/- 0.73 72.784% * 37.7074% (0.57 0.02 0.02) = 61.814% kept HG LEU 74 - HN ARG+ 22 12.48 +/- 1.80 27.216% * 62.2926% (0.94 0.02 0.02) = 38.186% Distance limit 5.50 A violated in 20 structures by 4.82 A, eliminated. Peak unassigned. Peak 135 (0.94, 8.94, 125.29 ppm): 10 chemical-shift based assignments, quality = 0.416, support = 0.858, residual support = 1.27: QG2 ILE 29 - HN ARG+ 22 5.62 +/- 0.79 43.229% * 42.9263% (0.80 1.65 2.45) = 51.949% kept HG12 ILE 29 - HN ARG+ 22 5.88 +/- 1.08 32.099% * 53.1643% (0.90 1.83 2.45) = 47.774% QG2 VAL 99 - HN ARG+ 22 8.01 +/- 2.23 14.191% * 0.2911% (0.45 0.02 0.02) = 0.116% QG2 VAL 62 - HN ARG+ 22 7.80 +/- 1.49 6.696% * 0.5632% (0.87 0.02 0.02) = 0.106% HG12 ILE 68 - HN ARG+ 22 8.80 +/- 1.34 2.582% * 0.5199% (0.80 0.02 0.02) = 0.038% QD1 LEU 17 - HN ARG+ 22 12.50 +/- 1.38 0.450% * 0.6435% (0.99 0.02 0.02) = 0.008% HG LEU 74 - HN ARG+ 22 12.48 +/- 1.80 0.334% * 0.4302% (0.66 0.02 0.02) = 0.004% QG1 VAL 105 - HN ARG+ 22 15.80 +/- 3.33 0.202% * 0.6479% (1.00 0.02 0.02) = 0.004% HG3 LYS+ 63 - HN ARG+ 22 15.03 +/- 2.20 0.118% * 0.4460% (0.69 0.02 0.02) = 0.001% QG2 VAL 73 - HN ARG+ 22 15.01 +/- 1.43 0.098% * 0.3676% (0.57 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 7 structures by 0.40 A, kept. Peak 136 (0.72, 8.94, 125.29 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD1 ILE 68 - HN ARG+ 22 6.68 +/- 0.94 38.016% * 20.0285% (0.92 0.02 0.02) = 47.238% HG3 LYS+ 66 - HN ARG+ 22 7.76 +/- 2.31 30.610% * 13.1597% (0.61 0.02 0.02) = 24.991% QG2 ILE 48 - HN ARG+ 22 7.63 +/- 1.14 20.917% * 15.7550% (0.73 0.02 0.02) = 20.445% QG2 ILE 101 - HN ARG+ 22 11.36 +/- 2.80 6.356% * 13.1597% (0.61 0.02 0.02) = 5.189% QG2 VAL 40 - HN ARG+ 22 12.87 +/- 0.94 0.746% * 21.6967% (1.00 0.02 0.02) = 1.004% HG LEU 67 - HN ARG+ 22 11.76 +/- 1.42 1.481% * 6.0325% (0.28 0.02 0.02) = 0.554% HG2 PRO 59 - HN ARG+ 22 15.48 +/- 3.07 0.871% * 6.6966% (0.31 0.02 0.02) = 0.362% HG LEU 74 - HN ARG+ 22 12.48 +/- 1.80 1.003% * 3.4713% (0.16 0.02 0.02) = 0.216% Peak unassigned. Peak 137 (5.14, 8.94, 125.29 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 2.72, residual support = 8.45: * O HA ARG+ 22 - HN ARG+ 22 2.89 +/- 0.02 100.000% *100.0000% (0.61 2.72 8.45) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 138 (8.29, 8.94, 125.29 ppm): 4 chemical-shift based assignments, quality = 0.843, support = 0.0169, residual support = 0.0169: HN ASP- 28 - HN ARG+ 22 9.22 +/- 0.70 55.090% * 36.3700% (1.00 0.02 0.02) = 84.285% kept HN VAL 99 - HN ARG+ 22 9.98 +/- 3.03 44.415% * 8.0972% (0.22 0.02 0.02) = 15.129% HN ASN 89 - HN ARG+ 22 24.52 +/- 2.96 0.322% * 29.1228% (0.80 0.02 0.02) = 0.394% HN ALA 91 - HN ARG+ 22 24.80 +/- 1.90 0.173% * 26.4100% (0.73 0.02 0.02) = 0.192% Distance limit 5.50 A violated in 20 structures by 3.72 A, eliminated. Peak unassigned. Peak 139 (1.67, 8.94, 125.29 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 3.05, residual support = 8.45: * O HB3 ARG+ 22 - HN ARG+ 22 2.45 +/- 0.22 99.921% * 96.4503% (0.53 3.05 8.45) = 99.999% kept HB3 MET 97 - HN ARG+ 22 9.94 +/- 1.52 0.067% * 0.7303% (0.61 0.02 0.02) = 0.001% HG3 ARG+ 84 - HN ARG+ 22 15.07 +/- 4.57 0.011% * 1.0057% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN ARG+ 22 18.62 +/- 2.23 0.001% * 0.6335% (0.53 0.02 0.02) = 0.000% HB3 MET 126 - HN ARG+ 22 32.10 +/- 5.54 0.000% * 1.1802% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 140 (1.34, 8.94, 125.29 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 2.73, residual support = 8.45: * HG3 ARG+ 22 - HN ARG+ 22 4.23 +/- 0.41 91.019% * 95.5707% (0.45 2.73 8.45) = 99.956% kept HB3 LYS+ 20 - HN ARG+ 22 6.78 +/- 0.78 7.371% * 0.3478% (0.22 0.02 0.02) = 0.029% HG13 ILE 19 - HN ARG+ 22 9.10 +/- 0.70 1.140% * 0.7603% (0.49 0.02 0.02) = 0.010% HG LEU 74 - HN ARG+ 22 12.48 +/- 1.80 0.286% * 0.9452% (0.61 0.02 0.02) = 0.003% HB2 LEU 17 - HN ARG+ 22 14.25 +/- 0.96 0.078% * 1.5075% (0.97 0.02 0.02) = 0.001% QB ALA 103 - HN ARG+ 22 15.57 +/- 2.69 0.096% * 0.4343% (0.28 0.02 0.02) = 0.000% QB ALA 91 - HN ARG+ 22 20.26 +/- 1.57 0.010% * 0.4343% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 141 (1.13, 8.19, 125.39 ppm): 7 chemical-shift based assignments, quality = 0.996, support = 3.64, residual support = 10.0: * O QB ALA 33 - HN ALA 33 2.10 +/- 0.07 97.868% * 97.8665% (1.00 3.64 10.04) = 99.988% kept HG3 LYS+ 32 - HN ALA 33 4.52 +/- 0.60 2.051% * 0.5376% (1.00 0.02 18.72) = 0.012% HD3 LYS+ 111 - HN ALA 33 14.66 +/- 5.73 0.060% * 0.5200% (0.96 0.02 0.02) = 0.000% QG2 THR 96 - HN ALA 33 9.00 +/- 0.78 0.019% * 0.3486% (0.65 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 33 13.36 +/- 1.16 0.002% * 0.5386% (1.00 0.02 0.02) = 0.000% QG2 THR 61 - HN ALA 33 16.88 +/- 1.70 0.000% * 0.0944% (0.17 0.02 0.02) = 0.000% HG3 PRO 59 - HN ALA 33 22.87 +/- 1.50 0.000% * 0.0944% (0.17 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 142 (4.47, 8.19, 125.39 ppm): 9 chemical-shift based assignments, quality = 0.964, support = 3.94, residual support = 18.7: * O HA LYS+ 32 - HN ALA 33 2.43 +/- 0.05 99.933% * 97.5517% (0.96 3.94 18.72) = 100.000% kept HA VAL 99 - HN ALA 33 9.53 +/- 1.87 0.053% * 0.2494% (0.49 0.02 0.02) = 0.000% HA ILE 100 - HN ALA 33 12.73 +/- 1.80 0.007% * 0.4445% (0.87 0.02 0.02) = 0.000% HA PRO 86 - HN ALA 33 16.59 +/- 3.14 0.003% * 0.4731% (0.92 0.02 0.02) = 0.000% HA ILE 101 - HN ALA 33 14.95 +/- 1.82 0.003% * 0.4280% (0.83 0.02 0.02) = 0.000% HA GLU- 50 - HN ALA 33 18.80 +/- 2.20 0.001% * 0.3315% (0.65 0.02 0.02) = 0.000% HA ASN 76 - HN ALA 33 20.35 +/- 1.83 0.000% * 0.2494% (0.49 0.02 0.02) = 0.000% HA SER 77 - HN ALA 33 19.39 +/- 2.02 0.000% * 0.1141% (0.22 0.02 0.02) = 0.000% HA CYS 123 - HN ALA 33 22.06 +/- 2.97 0.000% * 0.1582% (0.31 0.02 0.02) = 0.000% Distance limit 5.33 A violated in 0 structures by 0.00 A, kept. Peak 143 (1.58, 8.19, 125.39 ppm): 10 chemical-shift based assignments, quality = 0.724, support = 4.68, residual support = 18.7: * HB3 LYS+ 32 - HN ALA 33 3.56 +/- 0.39 61.564% * 97.1626% (0.73 4.69 18.72) = 99.851% kept HD3 LYS+ 32 - HN ALA 33 4.56 +/- 1.40 28.199% * 0.1424% (0.25 0.02 18.72) = 0.067% HB ILE 19 - HN ALA 33 5.32 +/- 0.42 6.262% * 0.5272% (0.92 0.02 0.02) = 0.055% HG LEU 17 - HN ALA 33 11.05 +/- 3.36 2.949% * 0.5122% (0.90 0.02 0.02) = 0.025% HB3 LEU 17 - HN ALA 33 11.04 +/- 2.82 1.000% * 0.1000% (0.17 0.02 0.02) = 0.002% HG13 ILE 29 - HN ALA 33 13.86 +/- 0.53 0.019% * 0.1763% (0.31 0.02 0.02) = 0.000% HB3 LEU 90 - HN ALA 33 21.74 +/- 2.89 0.002% * 0.2348% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN ALA 33 23.61 +/- 1.67 0.001% * 0.5403% (0.94 0.02 0.02) = 0.000% QG2 THR 24 - HN ALA 33 19.00 +/- 1.04 0.003% * 0.1272% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ALA 33 24.53 +/- 1.33 0.001% * 0.4770% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 144 (8.19, 8.19, 125.39 ppm): 1 diagonal assignment: * HN ALA 33 - HN ALA 33 (0.94) kept Peak 145 (4.92, 8.19, 125.39 ppm): 3 chemical-shift based assignments, quality = 0.922, support = 2.86, residual support = 10.0: * O HA ALA 33 - HN ALA 33 2.89 +/- 0.02 99.324% * 98.5690% (0.92 2.86 10.04) = 99.995% kept HA HIS+ 98 - HN ALA 33 7.68 +/- 1.71 0.673% * 0.7409% (0.99 0.02 0.02) = 0.005% HA GLN 102 - HN ALA 33 16.93 +/- 1.53 0.003% * 0.6901% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 146 (1.28, 8.19, 125.39 ppm): 5 chemical-shift based assignments, quality = 0.646, support = 3.83, residual support = 18.7: * HG2 LYS+ 32 - HN ALA 33 4.29 +/- 0.48 97.738% * 97.5382% (0.65 3.83 18.72) = 99.989% kept QG2 THR 46 - HN ALA 33 8.56 +/- 0.99 2.023% * 0.4461% (0.57 0.02 0.02) = 0.009% HG LEU 74 - HN ALA 33 13.36 +/- 1.16 0.157% * 0.5987% (0.76 0.02 0.02) = 0.001% HB3 LEU 74 - HN ALA 33 14.97 +/- 1.21 0.079% * 0.7861% (1.00 0.02 0.02) = 0.001% HB2 LYS+ 55 - HN ALA 33 25.38 +/- 2.39 0.003% * 0.6309% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 147 (8.78, 8.19, 125.39 ppm): 4 chemical-shift based assignments, quality = 0.486, support = 3.53, residual support = 13.4: * HN PHE 34 - HN ALA 33 4.47 +/- 0.05 91.700% * 97.4752% (0.49 3.54 13.42) = 99.903% kept HN SER 69 - HN ALA 33 7.27 +/- 1.25 7.520% * 1.0454% (0.92 0.02 0.02) = 0.088% HN THR 95 - HN ALA 33 12.06 +/- 2.15 0.754% * 1.1299% (1.00 0.02 0.02) = 0.010% HN VAL 62 - HN ALA 33 17.59 +/- 1.06 0.027% * 0.3495% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 153 (4.27, 8.29, 124.59 ppm): 14 chemical-shift based assignments, quality = 0.339, support = 2.79, residual support = 10.2: * O HA LEU 90 - HN ALA 91 2.27 +/- 0.10 65.936% * 48.0156% (0.52 4.26 15.53) = 65.556% kept O HA ALA 91 - HN ALA 91 2.58 +/- 0.31 34.020% * 48.8961% (0.91 2.46 6.96) = 34.444% HA SER 85 - HN ALA 91 10.59 +/- 1.88 0.014% * 0.3972% (0.91 0.02 0.02) = 0.000% HA2 GLY 114 - HN ALA 91 9.50 +/- 1.44 0.025% * 0.1494% (0.34 0.02 0.02) = 0.000% HA ARG+ 84 - HN ALA 91 14.03 +/- 1.98 0.002% * 0.3842% (0.88 0.02 0.02) = 0.000% HA THR 106 - HN ALA 91 16.81 +/- 2.70 0.001% * 0.2891% (0.66 0.02 0.02) = 0.000% HA PRO 104 - HN ALA 91 14.41 +/- 1.68 0.001% * 0.0697% (0.16 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 91 19.31 +/- 3.10 0.001% * 0.0697% (0.16 0.02 0.02) = 0.000% HA GLU- 75 - HN ALA 91 22.21 +/- 2.48 0.000% * 0.2891% (0.66 0.02 0.02) = 0.000% HA VAL 65 - HN ALA 91 30.73 +/- 2.72 0.000% * 0.3902% (0.90 0.02 0.02) = 0.000% HD3 PRO 59 - HN ALA 91 37.54 +/- 3.04 0.000% * 0.3972% (0.91 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 40.26 +/- 2.40 0.000% * 0.3972% (0.91 0.02 0.02) = 0.000% HA GLU- 56 - HN ALA 91 38.05 +/- 2.68 0.000% * 0.1938% (0.44 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 91 38.06 +/- 3.05 0.000% * 0.0614% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 154 (1.37, 8.29, 124.59 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 3.05, residual support = 6.96: * O QB ALA 91 - HN ALA 91 2.59 +/- 0.32 99.977% * 96.5718% (0.86 3.05 6.96) = 100.000% kept HB2 LEU 17 - HN ALA 91 11.76 +/- 1.81 0.019% * 0.1671% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ALA 91 20.30 +/- 4.77 0.001% * 0.6011% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 91 20.18 +/- 2.11 0.001% * 0.6570% (0.90 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 20.36 +/- 1.94 0.001% * 0.5122% (0.70 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 91 22.69 +/- 2.18 0.000% * 0.3499% (0.48 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 26.89 +/- 3.42 0.000% * 0.4867% (0.66 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 91 25.69 +/- 2.83 0.000% * 0.5367% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 91 22.81 +/- 2.61 0.000% * 0.1174% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 155 (1.55, 8.29, 124.59 ppm): 9 chemical-shift based assignments, quality = 0.844, support = 2.91, residual support = 15.5: * HB3 LEU 90 - HN ALA 91 3.53 +/- 0.47 99.832% * 96.3626% (0.84 2.91 15.53) = 99.999% kept HG LEU 17 - HN ALA 91 12.05 +/- 1.62 0.109% * 0.3221% (0.41 0.02 0.02) = 0.000% QG2 VAL 80 - HN ALA 91 14.07 +/- 1.57 0.050% * 0.3497% (0.44 0.02 0.02) = 0.000% HB ILE 19 - HN ALA 91 18.77 +/- 2.21 0.007% * 0.2954% (0.38 0.02 0.02) = 0.000% QG2 THR 24 - HN ALA 91 27.70 +/- 2.31 0.001% * 0.7184% (0.91 0.02 0.02) = 0.000% HG13 ILE 29 - HN ALA 91 28.25 +/- 2.14 0.000% * 0.7042% (0.90 0.02 0.02) = 0.000% HB3 LEU 23 - HN ALA 91 30.19 +/- 2.35 0.000% * 0.6001% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ALA 91 40.08 +/- 3.51 0.000% * 0.3780% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN ALA 91 39.21 +/- 3.49 0.000% * 0.2696% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 156 (0.84, 8.29, 124.59 ppm): 12 chemical-shift based assignments, quality = 0.109, support = 1.8, residual support = 9.33: QD2 LEU 90 - HN ALA 91 3.84 +/- 1.18 59.384% * 33.5067% (0.18 2.99 15.53) = 60.063% kept * QD1 LEU 90 - HN ALA 91 4.67 +/- 0.52 21.798% * 59.8769% (0.31 3.10 15.53) = 39.400% HG2 LYS+ 117 - HN ALA 91 6.75 +/- 1.83 8.731% * 1.0932% (0.88 0.02 1.50) = 0.288% HG3 LYS+ 117 - HN ALA 91 6.89 +/- 1.94 6.440% * 0.9826% (0.79 0.02 1.50) = 0.191% QG1 VAL 94 - HN ALA 91 6.97 +/- 1.19 3.248% * 0.5514% (0.44 0.02 0.43) = 0.054% QD2 LEU 17 - HN ALA 91 10.43 +/- 1.47 0.313% * 0.3150% (0.25 0.02 0.02) = 0.003% HG2 LYS+ 113 - HN ALA 91 14.51 +/- 1.80 0.032% * 0.6413% (0.52 0.02 0.02) = 0.001% HG3 LYS+ 113 - HN ALA 91 14.55 +/- 2.14 0.040% * 0.4251% (0.34 0.02 0.02) = 0.001% HB ILE 101 - HN ALA 91 20.41 +/- 3.15 0.005% * 0.8226% (0.66 0.02 0.02) = 0.000% QG2 ILE 100 - HN ALA 91 19.22 +/- 2.42 0.006% * 0.3496% (0.28 0.02 0.02) = 0.000% QD1 ILE 29 - HN ALA 91 24.13 +/- 1.92 0.002% * 0.9826% (0.79 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 91 22.69 +/- 2.18 0.002% * 0.4530% (0.37 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 157 (8.24, 8.24, 124.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 158 (2.06, 8.24, 124.61 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 161 (4.79, 8.97, 124.78 ppm): 4 chemical-shift based assignments, quality = 0.367, support = 0.0175, residual support = 0.0175: HA LYS+ 113 - HN THR 96 6.45 +/- 1.48 82.185% * 34.6781% (0.42 0.02 0.02) = 87.655% kept HA ASP- 115 - HN THR 96 9.73 +/- 1.79 11.722% * 22.2349% (0.27 0.02 0.02) = 8.016% HA PRO 116 - HN THR 96 11.42 +/- 1.32 3.779% * 28.0160% (0.34 0.02 0.02) = 3.256% HA GLU- 107 - HN THR 96 13.68 +/- 1.85 2.314% * 15.0710% (0.18 0.02 0.02) = 1.073% Distance limit 5.50 A violated in 11 structures by 1.17 A, eliminated. Peak unassigned. Peak 162 (1.57, 8.97, 124.78 ppm): 9 chemical-shift based assignments, quality = 0.441, support = 3.0, residual support = 14.4: HG LEU 17 - HN THR 96 4.81 +/- 0.94 88.076% * 96.5166% (0.44 3.00 14.38) = 99.913% kept HB ILE 19 - HN THR 96 7.80 +/- 1.02 11.261% * 0.6397% (0.44 0.02 0.02) = 0.085% HB3 LYS+ 32 - HN THR 96 13.07 +/- 1.14 0.332% * 0.2653% (0.18 0.02 0.02) = 0.001% HB3 LEU 90 - HN THR 96 14.34 +/- 1.47 0.186% * 0.4686% (0.32 0.02 0.02) = 0.001% HG13 ILE 29 - HN THR 96 17.18 +/- 1.45 0.061% * 0.3914% (0.27 0.02 0.02) = 0.000% QG2 THR 24 - HN THR 96 18.91 +/- 1.84 0.043% * 0.3141% (0.22 0.02 0.02) = 0.000% HB3 LEU 23 - HN THR 96 19.05 +/- 1.33 0.033% * 0.1277% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN THR 96 27.39 +/- 2.73 0.005% * 0.6326% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN THR 96 28.23 +/- 2.93 0.004% * 0.6439% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.10 A, kept. Peak 163 (4.88, 8.97, 124.78 ppm): 3 chemical-shift based assignments, quality = 0.182, support = 4.24, residual support = 23.8: O HA THR 96 - HN THR 96 2.85 +/- 0.07 99.522% * 97.8407% (0.18 4.24 23.79) = 99.995% kept HA ILE 19 - HN THR 96 7.26 +/- 0.67 0.448% * 1.1228% (0.44 0.02 0.02) = 0.005% HA SER 69 - HN THR 96 11.86 +/- 1.50 0.030% * 1.0365% (0.41 0.02 0.02) = 0.000% Reference assignment not found: HA THR 95 - HN THR 96 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 164 (8.97, 8.97, 124.78 ppm): 1 diagonal assignment: HN THR 96 - HN THR 96 (0.08) kept Peak 165 (0.89, 8.97, 124.78 ppm): Eliminated by volume filter. No tentative assignment possible. 15 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 VAL 105 - HN THR 96 7.69 +/- 2.11 28.436% * 8.6692% (0.37 0.02 0.02) = 34.440% QG1 VAL 122 - HN THR 96 8.80 +/- 2.41 14.803% * 9.8180% (0.42 0.02 0.02) = 20.304% QG1 VAL 80 - HN THR 96 10.12 +/- 2.64 12.484% * 10.3559% (0.44 0.02 0.02) = 18.061% QG2 VAL 122 - HN THR 96 8.81 +/- 2.81 18.845% * 5.0520% (0.22 0.02 0.02) = 13.301% QG2 ILE 100 - HN THR 96 9.21 +/- 2.06 14.509% * 2.3107% (0.10 0.02 0.02) = 4.684% HG LEU 74 - HN THR 96 11.10 +/- 1.46 3.148% * 5.5361% (0.24 0.02 0.02) = 2.435% QG2 VAL 87 - HN THR 96 11.55 +/- 1.68 1.899% * 7.1293% (0.30 0.02 0.02) = 1.892% HG13 ILE 68 - HN THR 96 11.08 +/- 0.87 1.976% * 6.7142% (0.29 0.02 0.02) = 1.853% QG1 VAL 40 - HN THR 96 13.21 +/- 1.29 0.758% * 7.9319% (0.34 0.02 0.02) = 0.840% QG1 VAL 47 - HN THR 96 14.47 +/- 1.23 0.485% * 8.3108% (0.35 0.02 0.02) = 0.564% QD1 LEU 67 - HN THR 96 14.00 +/- 0.98 0.492% * 7.5366% (0.32 0.02 0.02) = 0.518% QG2 VAL 47 - HN THR 96 14.71 +/- 0.91 0.359% * 8.6692% (0.37 0.02 0.02) = 0.435% QG2 VAL 125 - HN THR 96 16.05 +/- 2.65 0.241% * 8.3108% (0.35 0.02 0.02) = 0.279% QD1 LEU 90 - HN THR 96 13.61 +/- 1.82 0.699% * 2.0540% (0.09 0.02 0.02) = 0.201% QG2 VAL 73 - HN THR 96 13.56 +/- 1.83 0.864% * 1.6014% (0.07 0.02 0.02) = 0.193% Peak unassigned. Peak 166 (1.12, 8.97, 124.78 ppm): 7 chemical-shift based assignments, quality = 0.443, support = 3.37, residual support = 23.8: * QG2 THR 96 - HN THR 96 2.56 +/- 0.72 99.640% * 97.6408% (0.44 3.37 23.79) = 99.998% kept HD3 LYS+ 111 - HN THR 96 9.71 +/- 1.13 0.144% * 0.4641% (0.35 0.02 0.02) = 0.001% QB ALA 33 - HN THR 96 9.63 +/- 1.22 0.098% * 0.3982% (0.30 0.02 0.02) = 0.000% HG LEU 74 - HN THR 96 11.10 +/- 1.46 0.055% * 0.5792% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 96 11.80 +/- 1.73 0.037% * 0.3982% (0.30 0.02 0.02) = 0.000% QG2 THR 79 - HN THR 96 12.55 +/- 1.84 0.025% * 0.1445% (0.11 0.02 0.02) = 0.000% QG2 THR 61 - HN THR 96 19.86 +/- 2.30 0.002% * 0.3750% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 167 (0.67, 8.97, 124.78 ppm): 4 chemical-shift based assignments, quality = 0.199, support = 3.57, residual support = 18.1: * QG2 VAL 94 - HN THR 96 3.76 +/- 0.35 98.718% * 97.7880% (0.20 3.57 18.14) = 99.993% kept QD1 ILE 19 - HN THR 96 8.67 +/- 0.46 0.795% * 0.4592% (0.17 0.02 0.02) = 0.004% HG12 ILE 19 - HN THR 96 9.59 +/- 0.86 0.464% * 0.5955% (0.22 0.02 0.02) = 0.003% QG1 VAL 62 - HN THR 96 15.96 +/- 1.55 0.023% * 1.1573% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 168 (2.02, 8.97, 124.78 ppm): Eliminated by volume filter. No tentative assignment possible. 15 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 PRO 112 - HN THR 96 5.30 +/- 2.16 34.813% * 9.0076% (0.43 0.02 0.02) = 38.318% HB3 PRO 112 - HN THR 96 5.40 +/- 2.21 30.393% * 9.1692% (0.44 0.02 0.02) = 34.053% HB VAL 105 - HN THR 96 8.15 +/- 2.58 11.415% * 7.9713% (0.38 0.02 0.02) = 11.119% HG2 PRO 86 - HN THR 96 8.26 +/- 1.24 7.576% * 7.0229% (0.34 0.02 0.02) = 6.502% HB2 GLU- 18 - HN THR 96 7.48 +/- 0.58 6.242% * 8.4831% (0.41 0.02 2.42) = 6.471% HG3 PRO 86 - HN THR 96 8.92 +/- 1.64 6.351% * 2.0459% (0.10 0.02 0.02) = 1.588% HB3 LYS+ 110 - HN THR 96 9.62 +/- 1.66 1.433% * 3.7780% (0.18 0.02 0.02) = 0.662% HG2 PRO 116 - HN THR 96 10.74 +/- 1.37 0.525% * 9.1896% (0.44 0.02 0.02) = 0.590% HB3 GLU- 75 - HN THR 96 11.30 +/- 1.88 0.904% * 3.5760% (0.17 0.02 0.02) = 0.395% HB3 PRO 31 - HN THR 96 13.99 +/- 0.64 0.141% * 8.4831% (0.41 0.02 0.02) = 0.146% HB2 LYS+ 44 - HN THR 96 16.52 +/- 0.96 0.059% * 8.4831% (0.41 0.02 0.02) = 0.061% HB3 GLU- 107 - HN THR 96 15.05 +/- 1.31 0.096% * 5.2027% (0.25 0.02 0.02) = 0.061% HG2 GLU- 64 - HN THR 96 20.84 +/- 2.60 0.021% * 8.8686% (0.43 0.02 0.02) = 0.023% HB3 GLU- 45 - HN THR 96 22.14 +/- 0.88 0.009% * 6.6730% (0.32 0.02 0.02) = 0.008% HB VAL 62 - HN THR 96 19.91 +/- 1.67 0.022% * 2.0459% (0.10 0.02 0.02) = 0.005% Peak unassigned. Peak 169 (7.20, 7.21, 124.79 ppm): 1 diagonal assignment: * HN TRP 51 - HN TRP 51 (0.92) kept Peak 170 (3.69, 7.21, 124.79 ppm): 4 chemical-shift based assignments, quality = 0.555, support = 1.7, residual support = 5.61: * HD2 PRO 52 - HN TRP 51 4.83 +/- 0.23 37.971% * 66.4736% (1.00 3.04 10.06) = 55.740% kept HA ILE 48 - HN TRP 51 4.41 +/- 0.48 61.191% * 32.7485% (0.99 1.50 2.89) = 44.253% HA SER 27 - HN TRP 51 9.21 +/- 0.92 0.836% * 0.3648% (0.83 0.02 0.02) = 0.007% HA LYS+ 81 - HN TRP 51 27.28 +/- 4.38 0.002% * 0.4131% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 171 (3.02, 7.21, 124.79 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 4.68, residual support = 58.2: * O HB2 TRP 51 - HN TRP 51 3.61 +/- 0.07 98.678% * 99.8107% (1.00 4.68 58.17) = 99.997% kept HA1 GLY 58 - HN TRP 51 8.08 +/- 1.20 1.322% * 0.1893% (0.44 0.02 0.96) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 172 (8.33, 7.21, 124.79 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 4.27, residual support = 12.0: * T HN GLU- 50 - HN TRP 51 2.93 +/- 0.60 99.998% * 98.4998% (0.96 4.27 12.02) = 100.000% kept HN VAL 99 - HN TRP 51 20.24 +/- 2.58 0.002% * 0.1965% (0.41 0.02 0.02) = 0.000% HN GLY 114 - HN TRP 51 27.11 +/- 2.41 0.000% * 0.4146% (0.86 0.02 0.02) = 0.000% HN ASN 76 - HN TRP 51 27.07 +/- 2.35 0.000% * 0.3653% (0.76 0.02 0.02) = 0.000% HN GLU- 109 - HN TRP 51 33.40 +/- 5.28 0.000% * 0.2327% (0.48 0.02 0.02) = 0.000% HN ALA 103 - HN TRP 51 29.57 +/- 2.13 0.000% * 0.1965% (0.41 0.02 0.02) = 0.000% HN LYS+ 108 - HN TRP 51 34.22 +/- 4.65 0.000% * 0.0946% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 173 (4.38, 7.21, 124.79 ppm): 11 chemical-shift based assignments, quality = 0.995, support = 4.71, residual support = 58.2: * O HA TRP 51 - HN TRP 51 2.89 +/- 0.03 92.862% * 97.5426% (1.00 4.71 58.17) = 99.975% kept HA ASN 57 - HN TRP 51 7.74 +/- 2.25 5.366% * 0.3824% (0.92 0.02 0.14) = 0.023% HA2 GLY 26 - HN TRP 51 7.04 +/- 0.90 0.590% * 0.1703% (0.41 0.02 0.02) = 0.001% HA1 GLY 26 - HN TRP 51 6.29 +/- 0.88 1.138% * 0.0639% (0.15 0.02 0.02) = 0.001% HA LYS+ 60 - HN TRP 51 12.94 +/- 2.07 0.023% * 0.3460% (0.83 0.02 0.02) = 0.000% HA THR 24 - HN TRP 51 12.25 +/- 1.18 0.018% * 0.0639% (0.15 0.02 0.02) = 0.000% HA THR 38 - HN TRP 51 18.06 +/- 0.98 0.002% * 0.3008% (0.72 0.02 0.02) = 0.000% HA ALA 37 - HN TRP 51 22.23 +/- 0.82 0.000% * 0.3715% (0.89 0.02 0.02) = 0.000% HA THR 95 - HN TRP 51 26.61 +/- 1.54 0.000% * 0.2846% (0.68 0.02 0.02) = 0.000% HA SER 88 - HN TRP 51 34.55 +/- 3.00 0.000% * 0.3460% (0.83 0.02 0.02) = 0.000% HA LYS+ 117 - HN TRP 51 35.88 +/- 2.24 0.000% * 0.1279% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 174 (2.34, 7.21, 124.79 ppm): 5 chemical-shift based assignments, quality = 0.863, support = 3.51, residual support = 12.0: * HG3 GLU- 50 - HN TRP 51 4.66 +/- 0.50 94.364% * 98.5188% (0.86 3.51 12.02) = 99.977% kept HA1 GLY 58 - HN TRP 51 8.08 +/- 1.20 5.629% * 0.3817% (0.59 0.02 0.96) = 0.023% HB2 TYR 83 - HN TRP 51 24.89 +/- 1.91 0.005% * 0.5188% (0.80 0.02 0.02) = 0.000% HB2 CYS 121 - HN TRP 51 35.19 +/- 2.92 0.001% * 0.4191% (0.64 0.02 0.02) = 0.000% HB3 PRO 86 - HN TRP 51 30.18 +/- 2.93 0.002% * 0.1616% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 175 (7.47, 7.21, 124.79 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 4.21, residual support = 58.2: * HE3 TRP 51 - HN TRP 51 3.73 +/- 0.77 100.000% *100.0000% (0.37 4.21 58.17) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 176 (3.40, 7.21, 124.79 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 2.98, residual support = 58.2: * O HB3 TRP 51 - HN TRP 51 2.73 +/- 0.21 99.998% * 99.8828% (1.00 2.98 58.17) = 100.000% kept HA THR 39 - HN TRP 51 17.34 +/- 1.27 0.002% * 0.1172% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 178 (4.94, 9.47, 124.72 ppm): 3 chemical-shift based assignments, quality = 0.247, support = 2.94, residual support = 28.9: * O HA HIS+ 98 - HN HIS+ 98 2.83 +/- 0.09 99.535% * 99.1661% (0.25 2.94 28.90) = 99.998% kept HA ALA 33 - HN HIS+ 98 8.34 +/- 1.93 0.428% * 0.4170% (0.15 0.02 0.02) = 0.002% HA GLN 102 - HN HIS+ 98 11.42 +/- 1.50 0.037% * 0.4170% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 179 (2.91, 9.47, 124.72 ppm): 4 chemical-shift based assignments, quality = 0.796, support = 3.67, residual support = 28.9: * O HB2 HIS+ 98 - HN HIS+ 98 2.72 +/- 0.51 73.809% * 98.9392% (0.80 3.68 28.90) = 99.901% kept HG3 MET 97 - HN HIS+ 98 3.81 +/- 1.46 26.190% * 0.2763% (0.41 0.02 6.35) = 0.099% HA1 GLY 58 - HN HIS+ 98 18.54 +/- 1.75 0.001% * 0.4574% (0.68 0.02 0.02) = 0.000% HE3 LYS+ 60 - HN HIS+ 98 24.76 +/- 2.27 0.000% * 0.3271% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 180 (1.64, 9.47, 124.72 ppm): 9 chemical-shift based assignments, quality = 0.918, support = 2.99, residual support = 6.35: * HB3 MET 97 - HN HIS+ 98 3.54 +/- 0.92 92.609% * 97.1564% (0.92 2.99 6.35) = 99.972% kept HG12 ILE 101 - HN HIS+ 98 9.05 +/- 2.00 3.508% * 0.3157% (0.45 0.02 0.46) = 0.012% HB ILE 100 - HN HIS+ 98 8.50 +/- 1.68 2.822% * 0.3157% (0.45 0.02 0.02) = 0.010% HG3 ARG+ 84 - HN HIS+ 98 11.39 +/- 2.20 0.549% * 0.5113% (0.72 0.02 0.02) = 0.003% HB3 ARG+ 22 - HN HIS+ 98 12.64 +/- 2.16 0.167% * 0.6796% (0.96 0.02 0.02) = 0.001% HB2 LEU 67 - HN HIS+ 98 11.35 +/- 1.10 0.187% * 0.3157% (0.45 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN HIS+ 98 15.05 +/- 2.40 0.114% * 0.1394% (0.20 0.02 0.02) = 0.000% HG LEU 23 - HN HIS+ 98 14.88 +/- 1.63 0.042% * 0.3705% (0.52 0.02 0.02) = 0.000% HB3 MET 126 - HN HIS+ 98 24.25 +/- 3.79 0.002% * 0.1958% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 181 (8.87, 9.47, 124.72 ppm): 2 chemical-shift based assignments, quality = 0.909, support = 0.0193, residual support = 4.93: T HN ILE 68 - HN HIS+ 98 8.41 +/- 0.91 95.571% * 56.5729% (0.94 0.02 5.11) = 96.565% kept HN ASP- 36 - HN HIS+ 98 15.24 +/- 1.98 4.429% * 43.4271% (0.72 0.02 0.02) = 3.435% Distance limit 5.50 A violated in 20 structures by 2.91 A, eliminated. Peak unassigned. Peak 182 (3.13, 9.47, 124.72 ppm): 8 chemical-shift based assignments, quality = 0.76, support = 3.08, residual support = 28.9: * O HB3 HIS+ 98 - HN HIS+ 98 3.00 +/- 0.39 99.927% * 95.9036% (0.76 3.08 28.90) = 100.000% kept HE3 LYS+ 72 - HN HIS+ 98 13.38 +/- 1.95 0.019% * 0.8084% (0.99 0.02 0.02) = 0.000% HD3 PRO 35 - HN HIS+ 98 12.55 +/- 2.18 0.043% * 0.2782% (0.34 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN HIS+ 98 17.17 +/- 2.31 0.005% * 0.7715% (0.94 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN HIS+ 98 20.68 +/- 3.31 0.002% * 0.8138% (0.99 0.02 0.02) = 0.000% HA1 GLY 58 - HN HIS+ 98 18.54 +/- 1.75 0.004% * 0.2136% (0.26 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN HIS+ 98 23.09 +/- 2.34 0.001% * 0.8138% (0.99 0.02 0.02) = 0.000% HD2 ARG+ 53 - HN HIS+ 98 25.60 +/- 2.48 0.000% * 0.3970% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 183 (4.80, 9.47, 124.72 ppm): 5 chemical-shift based assignments, quality = 0.484, support = 1.65, residual support = 6.35: * O HA MET 97 - HN HIS+ 98 2.49 +/- 0.24 99.935% * 95.4724% (0.48 1.65 6.35) = 99.999% kept HA LYS+ 113 - HN HIS+ 98 10.51 +/- 2.43 0.051% * 1.2537% (0.52 0.02 0.02) = 0.001% HA GLU- 107 - HN HIS+ 98 16.31 +/- 3.82 0.010% * 2.0669% (0.86 0.02 0.02) = 0.000% HA ASP- 115 - HN HIS+ 98 14.95 +/- 1.96 0.003% * 0.4716% (0.20 0.02 0.02) = 0.000% HA PRO 116 - HN HIS+ 98 16.88 +/- 1.68 0.001% * 0.7355% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 184 (0.70, 9.47, 124.72 ppm): 9 chemical-shift based assignments, quality = 0.54, support = 1.41, residual support = 1.13: HG12 ILE 19 - HN HIS+ 98 5.36 +/- 1.08 46.611% * 61.4460% (0.76 1.99 1.60) = 70.993% kept QD1 ILE 19 - HN HIS+ 98 5.59 +/- 0.63 33.142% * 34.9837% (0.86 1.00 1.60) = 28.739% QG2 ILE 101 - HN HIS+ 98 7.75 +/- 1.57 11.204% * 0.5551% (0.68 0.02 0.46) = 0.154% QG2 VAL 94 - HN HIS+ 98 8.68 +/- 1.04 4.919% * 0.6471% (0.80 0.02 0.02) = 0.079% HG LEU 67 - HN HIS+ 98 10.59 +/- 1.31 1.078% * 0.7799% (0.96 0.02 0.02) = 0.021% QG2 VAL 40 - HN HIS+ 98 9.47 +/- 1.68 2.332% * 0.1415% (0.17 0.02 0.02) = 0.008% QG2 ILE 48 - HN HIS+ 98 13.01 +/- 1.42 0.251% * 0.4575% (0.56 0.02 0.02) = 0.003% QG1 VAL 62 - HN HIS+ 98 12.14 +/- 2.06 0.449% * 0.2247% (0.28 0.02 0.02) = 0.003% HG2 PRO 59 - HN HIS+ 98 22.55 +/- 2.57 0.014% * 0.7645% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 10 structures by 0.37 A, eliminated. Peak unassigned. Peak 186 (3.91, 8.93, 124.84 ppm): 10 chemical-shift based assignments, quality = 0.519, support = 2.88, residual support = 23.8: * O HB THR 96 - HN THR 96 2.54 +/- 0.50 99.318% * 95.5641% (0.52 2.88 23.79) = 99.998% kept HD2 PRO 86 - HN THR 96 8.23 +/- 1.65 0.519% * 0.2033% (0.16 0.02 0.02) = 0.001% HA VAL 122 - HN THR 96 11.58 +/- 2.39 0.047% * 0.3504% (0.27 0.02 0.02) = 0.000% HB3 CYS 121 - HN THR 96 11.45 +/- 1.67 0.027% * 0.4605% (0.36 0.02 0.02) = 0.000% HD2 PRO 116 - HN THR 96 9.69 +/- 1.34 0.067% * 0.1585% (0.12 0.02 0.02) = 0.000% HB2 SER 77 - HN THR 96 16.05 +/- 1.84 0.004% * 1.0181% (0.79 0.02 0.02) = 0.000% HA LEU 74 - HN THR 96 14.18 +/- 1.73 0.008% * 0.5815% (0.45 0.02 0.02) = 0.000% HB3 SER 77 - HN THR 96 15.80 +/- 1.98 0.006% * 0.5210% (0.41 0.02 0.02) = 0.000% HA LYS+ 44 - HN THR 96 16.68 +/- 0.83 0.002% * 0.8663% (0.68 0.02 0.02) = 0.000% HA ILE 48 - HN THR 96 21.32 +/- 0.95 0.001% * 0.2763% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 187 (8.93, 8.93, 124.84 ppm): 1 diagonal assignment: * HN THR 96 - HN THR 96 (0.64) kept Peak 188 (1.08, 8.93, 124.84 ppm): 4 chemical-shift based assignments, quality = 0.795, support = 4.52, residual support = 23.6: * QG2 THR 95 - HN THR 96 3.56 +/- 0.55 99.747% * 99.2300% (0.79 4.52 23.63) = 99.999% kept HG LEU 74 - HN THR 96 11.10 +/- 1.46 0.147% * 0.4313% (0.78 0.02 0.02) = 0.001% QG2 THR 79 - HN THR 96 12.55 +/- 1.84 0.099% * 0.2509% (0.45 0.02 0.02) = 0.000% QG2 THR 61 - HN THR 96 19.86 +/- 2.30 0.008% * 0.0877% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.87, 8.93, 124.84 ppm): 3 chemical-shift based assignments, quality = 0.642, support = 4.24, residual support = 23.8: O HA THR 96 - HN THR 96 2.85 +/- 0.07 99.522% * 99.2011% (0.64 4.24 23.79) = 99.998% kept HA ILE 19 - HN THR 96 7.26 +/- 0.67 0.448% * 0.4680% (0.64 0.02 0.02) = 0.002% HA SER 69 - HN THR 96 11.86 +/- 1.50 0.030% * 0.3309% (0.45 0.02 0.02) = 0.000% Reference assignment not found: HA THR 95 - HN THR 96 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 190 (0.71, 8.93, 124.84 ppm): 9 chemical-shift based assignments, quality = 0.359, support = 3.56, residual support = 18.1: * QG2 VAL 94 - HN THR 96 3.76 +/- 0.35 89.771% * 93.6630% (0.36 3.57 18.14) = 99.877% kept QG2 ILE 101 - HN THR 96 7.91 +/- 2.69 8.365% * 1.1309% (0.77 0.02 0.02) = 0.112% QD1 ILE 19 - HN THR 96 8.67 +/- 0.46 0.711% * 0.6165% (0.42 0.02 0.02) = 0.005% HG12 ILE 19 - HN THR 96 9.59 +/- 0.86 0.422% * 0.4817% (0.33 0.02 0.02) = 0.002% QD1 ILE 68 - HN THR 96 8.81 +/- 0.77 0.653% * 0.2922% (0.20 0.02 0.02) = 0.002% HG LEU 67 - HN THR 96 15.51 +/- 1.22 0.021% * 1.1085% (0.76 0.02 0.02) = 0.000% QG2 VAL 40 - HN THR 96 14.05 +/- 1.67 0.043% * 0.5254% (0.36 0.02 0.02) = 0.000% QG2 ILE 48 - HN THR 96 16.90 +/- 1.23 0.013% * 1.0509% (0.72 0.02 0.02) = 0.000% HG2 PRO 59 - HN THR 96 27.07 +/- 3.07 0.001% * 1.1309% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 191 (1.65, 8.93, 124.84 ppm): 9 chemical-shift based assignments, quality = 0.426, support = 0.011, residual support = 1.44: HB3 MET 97 - HN THR 96 7.15 +/- 0.25 40.201% * 19.9947% (0.77 0.02 2.62) = 55.009% kept HG3 ARG+ 84 - HN THR 96 8.68 +/- 1.94 20.637% * 16.5900% (0.64 0.02 0.02) = 23.430% HG12 ILE 101 - HN THR 96 9.14 +/- 3.56 32.004% * 7.7758% (0.30 0.02 0.02) = 17.031% HB ILE 100 - HN THR 96 11.16 +/- 1.66 4.695% * 7.7758% (0.30 0.02 0.02) = 2.498% HB3 ARG+ 22 - HN THR 96 14.53 +/- 1.94 1.120% * 20.5351% (0.79 0.02 0.02) = 1.575% HG3 LYS+ 78 - HN THR 96 14.13 +/- 2.22 0.861% * 3.1967% (0.12 0.02 0.02) = 0.188% HB2 LEU 67 - HN THR 96 16.48 +/- 0.97 0.258% * 7.7758% (0.30 0.02 0.02) = 0.137% HG LEU 23 - HN THR 96 18.63 +/- 1.43 0.153% * 9.2887% (0.36 0.02 0.02) = 0.097% HB3 MET 126 - HN THR 96 22.43 +/- 3.05 0.071% * 7.0672% (0.27 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 20 structures by 1.65 A, eliminated. Peak unassigned. Peak 192 (8.48, 8.96, 124.52 ppm): 4 chemical-shift based assignments, quality = 0.178, support = 2.69, residual support = 2.41: HN GLU- 18 - HN THR 96 5.03 +/- 0.40 59.578% * 98.8608% (0.18 2.70 2.42) = 99.826% kept HN LYS+ 113 - HN THR 96 5.63 +/- 1.50 39.721% * 0.2501% (0.06 0.02 0.02) = 0.168% HN GLY 92 - HN THR 96 11.66 +/- 0.50 0.418% * 0.5323% (0.13 0.02 0.02) = 0.004% HN GLU- 107 - HN THR 96 12.82 +/- 1.39 0.283% * 0.3568% (0.09 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 2 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 193 (4.21, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 194 (8.21, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 195 (1.34, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 196 (4.78, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 197 (1.99, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 198 (3.96, 8.22, 124.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 199 (4.54, 8.49, 124.44 ppm): 8 chemical-shift based assignments, quality = 0.696, support = 4.82, residual support = 29.3: * O HA LEU 17 - HN GLU- 18 2.22 +/- 0.06 99.940% * 98.4212% (0.70 4.82 29.34) = 100.000% kept HA ALA 103 - HN GLU- 107 8.69 +/- 1.56 0.053% * 0.1034% (0.18 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 18 13.93 +/- 1.59 0.002% * 0.4617% (0.79 0.02 0.02) = 0.000% HA THR 79 - HN GLU- 18 15.69 +/- 2.18 0.001% * 0.3934% (0.67 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 18 17.20 +/- 2.20 0.001% * 0.3600% (0.61 0.02 0.02) = 0.000% HA LEU 17 - HN GLU- 107 16.78 +/- 1.85 0.001% * 0.0915% (0.16 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 107 19.00 +/- 3.77 0.001% * 0.0806% (0.14 0.02 0.02) = 0.000% HA THR 79 - HN GLU- 107 19.88 +/- 3.62 0.000% * 0.0881% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 200 (1.74, 8.49, 124.44 ppm): 8 chemical-shift based assignments, quality = 0.353, support = 0.0156, residual support = 0.333: * HB VAL 94 - HN GLU- 18 7.07 +/- 0.91 72.408% * 19.6019% (0.45 0.02 0.43) = 77.774% kept HB2 ARG+ 84 - HN GLU- 18 9.54 +/- 2.27 24.911% * 15.5225% (0.36 0.02 0.02) = 21.189% HB VAL 94 - HN GLU- 107 14.77 +/- 1.56 1.906% * 4.3913% (0.10 0.02 0.02) = 0.459% HB3 GLU- 50 - HN GLU- 18 22.48 +/- 3.79 0.182% * 31.0508% (0.72 0.02 0.02) = 0.309% HB ILE 48 - HN GLU- 18 19.65 +/- 1.21 0.232% * 15.5225% (0.36 0.02 0.02) = 0.197% HB2 ARG+ 84 - HN GLU- 107 18.88 +/- 2.18 0.300% * 3.4774% (0.08 0.02 0.02) = 0.057% HB ILE 48 - HN GLU- 107 29.56 +/- 4.32 0.043% * 3.4774% (0.08 0.02 0.02) = 0.008% HB3 GLU- 50 - HN GLU- 107 33.40 +/- 5.04 0.018% * 6.9561% (0.16 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 19 structures by 1.59 A, eliminated. Peak unassigned. Peak 201 (0.91, 8.49, 124.44 ppm): 22 chemical-shift based assignments, quality = 0.273, support = 4.21, residual support = 29.3: QD1 LEU 17 - HN GLU- 18 4.45 +/- 0.55 41.854% * 90.0799% (0.27 4.23 29.34) = 99.704% kept QG2 VAL 105 - HN GLU- 107 4.68 +/- 0.39 32.577% * 0.2033% (0.13 0.02 1.35) = 0.175% QG1 VAL 105 - HN GLU- 107 5.88 +/- 0.90 11.238% * 0.0864% (0.06 0.02 1.35) = 0.026% QG1 VAL 105 - HN GLU- 18 10.07 +/- 2.59 2.505% * 0.3857% (0.25 0.02 0.02) = 0.026% QG2 VAL 105 - HN GLU- 18 11.08 +/- 2.34 0.742% * 0.9074% (0.58 0.02 0.02) = 0.018% QG1 VAL 122 - HN GLU- 107 7.71 +/- 2.46 9.165% * 0.0623% (0.04 0.02 0.02) = 0.015% QG2 VAL 87 - HN GLU- 18 10.99 +/- 2.04 0.429% * 1.0839% (0.70 0.02 0.02) = 0.012% HG13 ILE 68 - HN GLU- 18 10.27 +/- 0.88 0.336% * 1.1207% (0.72 0.02 0.02) = 0.010% QG1 VAL 80 - HN GLU- 18 11.37 +/- 2.48 0.520% * 0.4262% (0.27 0.02 0.02) = 0.006% QG1 VAL 47 - HN GLU- 18 12.39 +/- 0.86 0.095% * 0.9550% (0.61 0.02 0.02) = 0.002% * HG LEU 74 - HN GLU- 18 13.48 +/- 1.84 0.078% * 0.7417% (0.48 0.02 0.02) = 0.002% QG1 VAL 122 - HN GLU- 18 12.39 +/- 2.55 0.194% * 0.2782% (0.18 0.02 0.02) = 0.001% QD1 LEU 67 - HN GLU- 18 14.43 +/- 1.18 0.043% * 1.0437% (0.67 0.02 0.02) = 0.001% QG2 VAL 73 - HN GLU- 18 15.76 +/- 1.73 0.027% * 1.0839% (0.70 0.02 0.02) = 0.001% QG2 VAL 73 - HN GLU- 107 15.64 +/- 2.63 0.033% * 0.2428% (0.16 0.02 0.02) = 0.000% QG2 VAL 87 - HN GLU- 107 18.09 +/- 2.71 0.032% * 0.2428% (0.16 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 107 15.98 +/- 2.39 0.033% * 0.1662% (0.11 0.02 0.02) = 0.000% QD1 LEU 17 - HN GLU- 107 14.68 +/- 1.30 0.041% * 0.0955% (0.06 0.02 0.02) = 0.000% HG13 ILE 68 - HN GLU- 107 19.75 +/- 3.26 0.013% * 0.2511% (0.16 0.02 0.02) = 0.000% QG1 VAL 80 - HN GLU- 107 16.41 +/- 2.71 0.030% * 0.0955% (0.06 0.02 0.02) = 0.000% QD1 LEU 67 - HN GLU- 107 19.30 +/- 2.89 0.011% * 0.2338% (0.15 0.02 0.02) = 0.000% QG1 VAL 47 - HN GLU- 107 22.01 +/- 2.83 0.004% * 0.2139% (0.14 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 203 (1.99, 8.49, 124.44 ppm): 22 chemical-shift based assignments, quality = 0.247, support = 5.02, residual support = 39.1: * O HB2 GLU- 18 - HN GLU- 18 3.54 +/- 0.44 84.100% * 93.9552% (0.25 5.03 39.12) = 99.955% kept HB2 LYS+ 108 - HN GLU- 107 5.49 +/- 0.74 8.318% * 0.2707% (0.18 0.02 4.20) = 0.028% HG2 PRO 86 - HN GLU- 18 8.70 +/- 1.13 0.608% * 0.5895% (0.39 0.02 0.02) = 0.005% HG3 PRO 104 - HN GLU- 18 10.24 +/- 1.32 0.350% * 0.7835% (0.52 0.02 0.02) = 0.003% HB VAL 105 - HN GLU- 107 6.75 +/- 0.69 2.504% * 0.1018% (0.07 0.02 1.35) = 0.003% HG3 PRO 104 - HN GLU- 107 9.09 +/- 1.46 0.623% * 0.1755% (0.12 0.02 0.02) = 0.001% HB VAL 122 - HN GLU- 107 9.63 +/- 3.03 2.115% * 0.0475% (0.03 0.02 0.02) = 0.001% HB VAL 105 - HN GLU- 18 12.42 +/- 2.80 0.215% * 0.4546% (0.30 0.02 0.02) = 0.001% HB3 GLU- 109 - HN GLU- 107 8.47 +/- 1.13 0.723% * 0.0537% (0.04 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 18 11.11 +/- 1.15 0.159% * 0.1869% (0.12 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 18 14.37 +/- 2.99 0.084% * 0.2121% (0.14 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 18 14.68 +/- 2.26 0.039% * 0.2076% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN GLU- 18 19.38 +/- 2.12 0.006% * 1.2085% (0.80 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 18 17.98 +/- 2.03 0.009% * 0.6857% (0.45 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 18 16.64 +/- 2.34 0.017% * 0.2397% (0.16 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 13.75 +/- 2.36 0.055% * 0.0465% (0.03 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 107 17.78 +/- 3.52 0.014% * 0.1536% (0.10 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 107 16.63 +/- 2.06 0.012% * 0.1321% (0.09 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 107 17.26 +/- 3.77 0.036% * 0.0419% (0.03 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 18 20.55 +/- 2.53 0.004% * 0.3020% (0.20 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 107 18.12 +/- 2.12 0.008% * 0.0837% (0.06 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 107 27.21 +/- 4.31 0.001% * 0.0677% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.58, 8.49, 124.44 ppm): 22 chemical-shift based assignments, quality = 0.365, support = 3.15, residual support = 17.5: * HG LEU 17 - HN GLU- 18 4.61 +/- 0.86 27.581% * 71.0233% (0.61 5.28 29.34) = 59.568% kept HB3 LEU 17 - HN GLU- 18 4.00 +/- 0.45 49.125% * 27.0123% (0.22 5.52 29.34) = 40.352% HB ILE 19 - HN GLU- 18 5.68 +/- 0.77 8.355% * 0.2817% (0.64 0.02 0.02) = 0.072% HG3 LYS+ 110 - HN GLU- 107 6.89 +/- 1.80 7.632% * 0.0138% (0.03 0.02 0.02) = 0.003% HG2 LYS+ 110 - HN GLU- 107 7.23 +/- 1.77 6.573% * 0.0122% (0.03 0.02 0.02) = 0.002% HB3 LYS+ 32 - HN GLU- 18 10.84 +/- 1.05 0.148% * 0.3052% (0.70 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN GLU- 18 9.85 +/- 1.61 0.339% * 0.1320% (0.30 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN GLU- 18 14.14 +/- 2.54 0.084% * 0.0543% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN GLU- 18 14.23 +/- 2.17 0.052% * 0.0616% (0.14 0.02 0.02) = 0.000% HB3 LEU 90 - HN GLU- 18 14.76 +/- 1.84 0.028% * 0.0978% (0.22 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 18 14.75 +/- 1.40 0.024% * 0.0696% (0.16 0.02 0.02) = 0.000% HG LEU 17 - HN GLU- 107 16.56 +/- 1.42 0.012% * 0.0602% (0.14 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 107 18.38 +/- 2.57 0.011% * 0.0631% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN GLU- 107 22.19 +/- 3.87 0.005% * 0.0684% (0.16 0.02 0.02) = 0.000% HB3 LEU 17 - HN GLU- 107 16.27 +/- 1.21 0.013% * 0.0219% (0.05 0.02 0.02) = 0.000% HB3 LEU 90 - HN GLU- 107 19.24 +/- 3.27 0.011% * 0.0219% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN GLU- 18 26.90 +/- 2.70 0.001% * 0.2939% (0.67 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 18 27.64 +/- 2.67 0.001% * 0.2417% (0.55 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN GLU- 107 21.81 +/- 3.75 0.004% * 0.0296% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN GLU- 107 32.55 +/- 6.01 0.001% * 0.0658% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 107 33.61 +/- 6.70 0.001% * 0.0541% (0.12 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 107 25.95 +/- 3.78 0.001% * 0.0156% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 205 (1.34, 8.49, 124.44 ppm): 14 chemical-shift based assignments, quality = 0.774, support = 5.45, residual support = 29.3: * HB2 LEU 17 - HN GLU- 18 3.86 +/- 0.52 80.402% * 98.8521% (0.77 5.45 29.34) = 99.982% kept HG13 ILE 19 - HN GLU- 18 7.08 +/- 0.66 3.277% * 0.1829% (0.39 0.02 0.02) = 0.008% HB3 LYS+ 20 - HN GLU- 18 6.74 +/- 1.26 6.333% * 0.0837% (0.18 0.02 0.02) = 0.007% QB ALA 103 - HN GLU- 107 6.81 +/- 1.69 9.357% * 0.0234% (0.05 0.02 0.02) = 0.003% QB ALA 103 - HN GLU- 18 12.08 +/- 2.15 0.157% * 0.1045% (0.22 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 18 13.48 +/- 1.84 0.070% * 0.2274% (0.49 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 18 11.86 +/- 1.32 0.149% * 0.1045% (0.22 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLU- 18 13.64 +/- 1.98 0.089% * 0.1685% (0.36 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLU- 107 23.71 +/- 6.14 0.052% * 0.0377% (0.08 0.02 0.02) = 0.000% HB2 LEU 17 - HN GLU- 107 15.63 +/- 1.54 0.021% * 0.0812% (0.17 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 107 15.98 +/- 2.39 0.027% * 0.0509% (0.11 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 107 14.35 +/- 1.98 0.047% * 0.0234% (0.05 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLU- 107 18.67 +/- 2.55 0.009% * 0.0410% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN GLU- 107 20.57 +/- 3.22 0.011% * 0.0187% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.70, 8.49, 124.44 ppm): 20 chemical-shift based assignments, quality = 0.481, support = 0.742, residual support = 0.424: * QG2 VAL 94 - HN GLU- 18 4.78 +/- 0.91 69.528% * 76.8082% (0.49 0.75 0.43) = 98.893% kept QD1 ILE 19 - HN GLU- 18 6.58 +/- 0.62 15.880% * 2.3196% (0.55 0.02 0.02) = 0.682% HG12 ILE 19 - HN GLU- 18 7.70 +/- 0.66 5.705% * 1.9119% (0.45 0.02 0.02) = 0.202% QG2 ILE 101 - HN GLU- 18 10.55 +/- 3.10 2.910% * 2.9293% (0.70 0.02 0.02) = 0.158% QD1 ILE 68 - HN GLU- 18 8.27 +/- 0.83 3.498% * 0.5210% (0.12 0.02 0.02) = 0.034% QG2 ILE 101 - HN GLU- 107 11.09 +/- 1.83 0.762% * 0.6562% (0.16 0.02 0.02) = 0.009% QG2 VAL 94 - HN GLU- 107 11.56 +/- 1.54 0.978% * 0.4589% (0.11 0.02 0.02) = 0.008% HG LEU 67 - HN GLU- 18 16.10 +/- 1.21 0.067% * 3.3694% (0.80 0.02 0.02) = 0.004% QG2 ILE 48 - HN GLU- 18 15.43 +/- 1.14 0.084% * 2.5808% (0.61 0.02 0.02) = 0.004% QG2 VAL 40 - HN GLU- 18 14.51 +/- 1.42 0.104% * 1.0423% (0.25 0.02 0.02) = 0.002% QG1 VAL 62 - HN GLU- 18 15.47 +/- 1.71 0.110% * 0.5210% (0.12 0.02 0.02) = 0.001% QD1 ILE 19 - HN GLU- 107 17.10 +/- 2.19 0.077% * 0.5197% (0.12 0.02 0.02) = 0.001% HG2 PRO 59 - HN GLU- 18 25.94 +/- 3.01 0.006% * 3.3769% (0.80 0.02 0.02) = 0.000% QG2 VAL 40 - HN GLU- 107 18.96 +/- 3.57 0.077% * 0.2335% (0.06 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLU- 107 19.49 +/- 2.74 0.042% * 0.4283% (0.10 0.02 0.02) = 0.000% QD1 ILE 68 - HN GLU- 107 16.12 +/- 2.42 0.111% * 0.1167% (0.03 0.02 0.02) = 0.000% HG LEU 67 - HN GLU- 107 21.99 +/- 3.09 0.015% * 0.7548% (0.18 0.02 0.02) = 0.000% QG2 ILE 48 - HN GLU- 107 23.55 +/- 3.30 0.011% * 0.5782% (0.14 0.02 0.02) = 0.000% HG2 PRO 59 - HN GLU- 107 33.45 +/- 6.43 0.005% * 0.7565% (0.18 0.02 0.02) = 0.000% QG1 VAL 62 - HN GLU- 107 21.66 +/- 3.35 0.031% * 0.1167% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.08 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 207 (4.69, 8.96, 124.53 ppm): 7 chemical-shift based assignments, quality = 0.0991, support = 0.0173, residual support = 0.0173: HA TYR 83 - HN THR 96 7.18 +/- 1.75 82.187% * 15.0032% (0.11 0.02 0.02) = 86.354% kept HA ASN 119 - HN THR 96 14.09 +/- 2.09 4.580% * 23.8721% (0.18 0.02 0.02) = 7.658% HA ASN 89 - HN THR 96 15.86 +/- 1.63 1.422% * 23.3994% (0.18 0.02 0.02) = 2.330% HA LYS+ 120 - HN THR 96 12.59 +/- 1.73 7.847% * 3.8167% (0.03 0.02 0.02) = 2.097% HA2 GLY 30 - HN THR 96 12.92 +/- 0.68 3.633% * 4.8953% (0.04 0.02 0.02) = 1.246% HA THR 61 - HN THR 96 22.62 +/- 2.32 0.151% * 24.6813% (0.19 0.02 0.02) = 0.261% HA ASP- 36 - HN THR 96 22.05 +/- 1.75 0.179% * 4.3321% (0.03 0.02 0.02) = 0.054% Distance limit 5.50 A violated in 16 structures by 1.79 A, eliminated. Peak unassigned. Peak 208 (1.72, 8.96, 124.53 ppm): 2 chemical-shift based assignments, quality = 0.142, support = 0.0159, residual support = 0.0159: HB ILE 48 - HN THR 96 21.56 +/- 1.40 68.348% * 64.2600% (0.18 0.02 0.02) = 79.518% kept HB3 GLU- 50 - HN THR 96 24.99 +/- 3.33 31.652% * 35.7400% (0.10 0.02 0.02) = 20.482% Distance limit 5.50 A violated in 20 structures by 16.06 A, eliminated. Peak unassigned. Peak 209 (8.96, 8.96, 124.53 ppm): 1 diagonal assignment: HN THR 96 - HN THR 96 (0.13) kept Peak 210 (4.55, 8.96, 124.53 ppm): 5 chemical-shift based assignments, quality = 0.189, support = 2.94, residual support = 14.4: HA LEU 17 - HN THR 96 4.77 +/- 0.68 95.856% * 98.3150% (0.19 2.94 14.38) = 99.978% kept HA ALA 103 - HN THR 96 9.27 +/- 1.36 3.281% * 0.5112% (0.14 0.02 0.02) = 0.018% HA THR 79 - HN THR 96 13.91 +/- 2.17 0.532% * 0.6674% (0.19 0.02 0.02) = 0.004% HA LYS+ 78 - HN THR 96 14.91 +/- 1.99 0.187% * 0.2999% (0.08 0.02 0.02) = 0.001% HA LYS+ 72 - HN THR 96 15.79 +/- 1.79 0.144% * 0.2065% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 211 (1.89, 8.96, 124.53 ppm): 8 chemical-shift based assignments, quality = 0.151, support = 0.0163, residual support = 1.97: HG2 GLU- 18 - HN THR 96 6.09 +/- 1.11 76.787% * 18.9711% (0.19 0.02 2.42) = 81.258% kept HB3 ARG+ 84 - HN THR 96 9.67 +/- 2.10 14.872% * 15.4977% (0.15 0.02 0.02) = 12.857% HG3 LYS+ 120 - HN THR 96 12.77 +/- 2.47 3.762% * 16.1661% (0.16 0.02 0.02) = 3.392% HB3 GLN 102 - HN THR 96 11.36 +/- 1.85 2.853% * 7.9568% (0.08 0.02 0.02) = 1.266% HB3 MET 118 - HN THR 96 13.73 +/- 2.35 1.256% * 11.7390% (0.11 0.02 0.02) = 0.822% HB3 CYS 123 - HN THR 96 15.61 +/- 2.31 0.435% * 16.1661% (0.16 0.02 0.02) = 0.393% HD3 LYS+ 63 - HN THR 96 24.03 +/- 2.22 0.025% * 4.8260% (0.05 0.02 0.02) = 0.007% HB3 GLU- 54 - HN THR 96 28.05 +/- 2.10 0.010% * 8.6772% (0.08 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 13 structures by 0.81 A, eliminated. Peak unassigned. Peak 212 (1.34, 8.96, 124.53 ppm): 7 chemical-shift based assignments, quality = 0.189, support = 2.98, residual support = 14.4: HB2 LEU 17 - HN THR 96 3.83 +/- 0.73 91.176% * 98.1715% (0.19 2.98 14.38) = 99.981% kept QB ALA 103 - HN THR 96 8.25 +/- 2.00 6.027% * 0.1154% (0.03 0.02 0.02) = 0.008% HG13 ILE 19 - HN THR 96 8.64 +/- 0.57 1.291% * 0.4264% (0.12 0.02 0.02) = 0.006% HB3 LYS+ 20 - HN THR 96 10.21 +/- 1.18 0.747% * 0.2248% (0.06 0.02 0.02) = 0.002% QB ALA 91 - HN THR 96 10.56 +/- 1.00 0.409% * 0.2710% (0.08 0.02 0.02) = 0.001% HG LEU 74 - HN THR 96 11.10 +/- 1.46 0.271% * 0.3912% (0.11 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN THR 96 15.64 +/- 2.38 0.079% * 0.3997% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 213 (0.90, 8.97, 124.53 ppm): Eliminated by volume filter. No tentative assignment possible. 13 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 VAL 105 - HN THR 96 7.69 +/- 2.11 34.084% * 10.9475% (0.12 0.02 0.02) = 46.063% QG1 VAL 80 - HN THR 96 10.12 +/- 2.64 14.402% * 9.5809% (0.10 0.02 0.02) = 17.034% QG1 VAL 122 - HN THR 96 8.80 +/- 2.41 16.521% * 8.0205% (0.09 0.02 0.02) = 16.357% QG2 VAL 122 - HN THR 96 8.81 +/- 2.81 21.302% * 2.7542% (0.03 0.02 0.02) = 7.242% HG13 ILE 68 - HN THR 96 11.08 +/- 0.87 2.789% * 9.9057% (0.11 0.02 0.02) = 3.410% QG2 VAL 87 - HN THR 96 11.55 +/- 1.68 2.581% * 10.1960% (0.11 0.02 0.02) = 3.249% HG LEU 74 - HN THR 96 11.10 +/- 1.46 4.140% * 6.1120% (0.07 0.02 0.02) = 3.123% QG1 VAL 47 - HN THR 96 14.47 +/- 1.23 0.703% * 10.8265% (0.12 0.02 0.02) = 0.940% QD1 LEU 67 - HN THR 96 14.00 +/- 0.98 0.658% * 10.4483% (0.11 0.02 0.02) = 0.849% QG1 VAL 40 - HN THR 96 13.21 +/- 1.29 0.991% * 5.3763% (0.06 0.02 0.02) = 0.658% QG2 VAL 73 - HN THR 96 13.56 +/- 1.83 1.047% * 3.7676% (0.04 0.02 0.02) = 0.487% QG2 VAL 47 - HN THR 96 14.71 +/- 0.91 0.503% * 6.2533% (0.07 0.02 0.02) = 0.388% QG2 VAL 125 - HN THR 96 16.05 +/- 2.65 0.278% * 5.8111% (0.06 0.02 0.02) = 0.200% Peak unassigned. Peak 214 (1.60, 8.96, 124.53 ppm): 10 chemical-shift based assignments, quality = 0.189, support = 2.65, residual support = 14.4: HB3 LEU 17 - HN THR 96 4.45 +/- 0.86 84.345% * 96.0889% (0.19 2.66 14.38) = 99.935% kept HG12 ILE 101 - HN THR 96 9.14 +/- 3.56 11.433% * 0.2468% (0.06 0.02 0.02) = 0.035% HG2 LYS+ 110 - HN THR 96 10.78 +/- 2.03 1.241% * 0.6844% (0.18 0.02 0.02) = 0.010% HG3 LYS+ 110 - HN THR 96 10.76 +/- 1.80 1.113% * 0.6982% (0.18 0.02 0.02) = 0.010% HD3 LYS+ 32 - HN THR 96 12.38 +/- 1.75 0.585% * 0.7092% (0.19 0.02 0.02) = 0.005% HB ILE 100 - HN THR 96 11.16 +/- 1.66 0.795% * 0.2468% (0.06 0.02 0.02) = 0.002% HB3 LYS+ 32 - HN THR 96 13.07 +/- 1.14 0.226% * 0.4096% (0.11 0.02 0.02) = 0.001% HG3 LYS+ 78 - HN THR 96 14.13 +/- 2.22 0.197% * 0.4680% (0.12 0.02 0.02) = 0.001% HB2 LEU 67 - HN THR 96 16.48 +/- 0.97 0.042% * 0.2468% (0.06 0.02 0.02) = 0.000% HG LEU 23 - HN THR 96 18.63 +/- 1.43 0.022% * 0.2012% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 215 (0.93, 8.58, 124.50 ppm): 15 chemical-shift based assignments, quality = 0.831, support = 4.34, residual support = 28.6: * QG2 VAL 73 - HN VAL 73 2.50 +/- 0.67 96.393% * 96.5242% (0.83 4.34 28.62) = 99.992% kept HG LEU 74 - HN VAL 73 6.10 +/- 0.59 1.405% * 0.3420% (0.64 0.02 18.32) = 0.005% QD1 LEU 67 - HN VAL 73 6.07 +/- 0.81 1.231% * 0.1185% (0.22 0.02 0.02) = 0.002% QG2 VAL 99 - HN VAL 73 8.15 +/- 2.11 0.863% * 0.1185% (0.22 0.02 0.02) = 0.001% QG2 VAL 62 - HN VAL 73 11.89 +/- 1.54 0.023% * 0.3228% (0.60 0.02 0.02) = 0.000% HG12 ILE 68 - HN VAL 73 12.12 +/- 0.66 0.019% * 0.2800% (0.52 0.02 0.02) = 0.000% QD1 LEU 17 - HN VAL 73 15.39 +/- 2.54 0.007% * 0.5035% (0.94 0.02 0.02) = 0.000% QG1 VAL 105 - HN VAL 73 14.78 +/- 2.51 0.007% * 0.4913% (0.92 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 73 12.12 +/- 0.65 0.023% * 0.1480% (0.28 0.02 0.02) = 0.000% QG2 ILE 29 - HN VAL 73 14.88 +/- 1.51 0.007% * 0.2800% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN VAL 73 16.88 +/- 4.37 0.008% * 0.2188% (0.41 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 73 15.00 +/- 1.31 0.006% * 0.0932% (0.17 0.02 0.02) = 0.000% HG12 ILE 29 - HN VAL 73 19.13 +/- 1.20 0.002% * 0.3443% (0.64 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 73 15.48 +/- 2.31 0.005% * 0.0821% (0.15 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 73 20.23 +/- 3.18 0.001% * 0.1327% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 216 (4.57, 8.58, 124.50 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 4.71, residual support = 21.1: * O HA LYS+ 72 - HN VAL 73 2.25 +/- 0.07 99.979% * 99.5198% (1.00 4.71 21.09) = 100.000% kept HA THR 79 - HN VAL 73 12.58 +/- 3.61 0.021% * 0.1441% (0.34 0.02 0.02) = 0.000% HA LEU 17 - HN VAL 73 18.04 +/- 2.00 0.001% * 0.1304% (0.31 0.02 0.02) = 0.000% HA ASP- 25 - HN VAL 73 24.27 +/- 1.30 0.000% * 0.2057% (0.48 0.02 0.02) = 0.000% Distance limit 5.42 A violated in 0 structures by 0.00 A, kept. Peak 217 (8.58, 8.58, 124.50 ppm): 1 diagonal assignment: * HN VAL 73 - HN VAL 73 (0.99) kept Peak 218 (1.95, 8.58, 124.50 ppm): 14 chemical-shift based assignments, quality = 0.248, support = 3.29, residual support = 28.6: O HB VAL 73 - HN VAL 73 3.36 +/- 0.43 99.594% * 83.6815% (0.25 3.29 28.62) = 99.991% kept HB2 GLU- 75 - HN VAL 73 9.15 +/- 0.59 0.318% * 1.9708% (0.96 0.02 0.02) = 0.008% HG3 PRO 31 - HN VAL 73 13.84 +/- 0.54 0.025% * 2.0241% (0.99 0.02 0.02) = 0.001% HG2 PRO 112 - HN VAL 73 18.44 +/- 3.15 0.009% * 1.6352% (0.80 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 73 15.14 +/- 2.32 0.027% * 0.4041% (0.20 0.02 0.02) = 0.000% HB VAL 122 - HN VAL 73 18.94 +/- 3.75 0.008% * 1.4028% (0.68 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 73 17.88 +/- 0.84 0.005% * 0.9156% (0.45 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 73 18.42 +/- 2.18 0.006% * 0.6303% (0.31 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 73 23.52 +/- 3.14 0.002% * 1.6352% (0.80 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 73 23.91 +/- 3.11 0.002% * 1.3211% (0.64 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 73 24.31 +/- 2.66 0.001% * 1.4829% (0.72 0.02 0.02) = 0.000% HB2 LEU 23 - HN VAL 73 19.41 +/- 1.15 0.003% * 0.4547% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 73 26.41 +/- 1.92 0.001% * 2.0376% (0.99 0.02 0.02) = 0.000% HB3 GLU- 56 - HN VAL 73 22.69 +/- 1.79 0.001% * 0.4041% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 219 (1.82, 8.58, 124.50 ppm): 14 chemical-shift based assignments, quality = 0.862, support = 4.17, residual support = 21.1: HD3 LYS+ 72 - HN VAL 73 3.81 +/- 1.32 53.090% * 96.9136% (0.86 4.18 21.09) = 99.914% kept HB3 LYS+ 72 - HN VAL 73 3.74 +/- 0.33 46.687% * 0.0937% (0.17 0.02 21.09) = 0.085% HB2 LYS+ 66 - HN VAL 73 10.75 +/- 1.57 0.153% * 0.2604% (0.48 0.02 0.02) = 0.001% HB3 LYS+ 44 - HN VAL 73 12.77 +/- 0.99 0.038% * 0.1651% (0.31 0.02 0.02) = 0.000% HG3 PRO 112 - HN VAL 73 18.57 +/- 2.36 0.006% * 0.3461% (0.64 0.02 0.02) = 0.000% HB2 PRO 104 - HN VAL 73 15.75 +/- 2.31 0.017% * 0.0825% (0.15 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 73 21.07 +/- 2.77 0.002% * 0.4469% (0.83 0.02 0.02) = 0.000% HB3 PRO 59 - HN VAL 73 21.70 +/- 2.43 0.002% * 0.3461% (0.64 0.02 0.02) = 0.000% HB2 GLU- 109 - HN VAL 73 23.98 +/- 3.10 0.001% * 0.4088% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN VAL 73 29.27 +/- 3.66 0.000% * 0.5244% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN VAL 73 20.73 +/- 1.68 0.002% * 0.0937% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN VAL 73 23.60 +/- 3.25 0.001% * 0.1059% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN VAL 73 27.57 +/- 3.73 0.001% * 0.1191% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN VAL 73 27.74 +/- 3.52 0.001% * 0.0937% (0.17 0.02 0.02) = 0.000% Reference assignment not found: HB VAL 73 - HN VAL 73 Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Peak 220 (4.17, 8.58, 124.50 ppm): 5 chemical-shift based assignments, quality = 0.863, support = 4.36, residual support = 28.6: * O HA VAL 73 - HN VAL 73 2.91 +/- 0.02 99.979% * 99.3261% (0.86 4.36 28.62) = 100.000% kept HA LYS+ 44 - HN VAL 73 14.29 +/- 0.75 0.008% * 0.1905% (0.36 0.02 0.02) = 0.000% HA GLU- 64 - HN VAL 73 13.97 +/- 1.66 0.011% * 0.1169% (0.22 0.02 0.02) = 0.000% HA MET 126 - HN VAL 73 24.74 +/- 6.99 0.002% * 0.2355% (0.45 0.02 0.02) = 0.000% HB2 SER 88 - HN VAL 73 25.95 +/- 3.89 0.000% * 0.1310% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 221 (1.53, 8.58, 124.50 ppm): 9 chemical-shift based assignments, quality = 0.297, support = 2.7, residual support = 12.0: HG3 LYS+ 72 - HN VAL 73 4.26 +/- 1.06 47.847% * 54.1984% (0.52 4.76 21.09) = 56.757% kept * HB2 LYS+ 72 - HN VAL 73 4.23 +/- 0.47 44.503% * 44.3663% (0.41 4.99 21.09) = 43.214% QG2 VAL 80 - HN VAL 73 11.96 +/- 3.77 2.262% * 0.3995% (0.92 0.02 0.02) = 0.020% HG LEU 74 - HN VAL 73 6.10 +/- 0.59 5.310% * 0.0724% (0.17 0.02 18.32) = 0.008% HG LEU 43 - HN VAL 73 13.02 +/- 1.13 0.059% * 0.3614% (0.83 0.02 0.02) = 0.000% HB3 LEU 23 - HN VAL 73 19.69 +/- 1.25 0.005% * 0.2625% (0.60 0.02 0.02) = 0.000% QG2 THR 24 - HN VAL 73 18.53 +/- 1.76 0.007% * 0.1203% (0.28 0.02 0.02) = 0.000% HG13 ILE 29 - HN VAL 73 18.77 +/- 0.70 0.006% * 0.0856% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN VAL 73 25.28 +/- 3.76 0.002% * 0.1336% (0.31 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 2 structures by 0.01 A, kept. Peak 222 (4.72, 8.58, 124.50 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 0.0129, residual support = 0.0129: HA PRO 31 - HN VAL 73 17.03 +/- 0.69 63.730% * 50.8888% (0.98 0.02 0.02) = 64.548% kept HA2 GLY 30 - HN VAL 73 18.73 +/- 0.79 36.270% * 49.1112% (0.94 0.02 0.02) = 35.452% Distance limit 5.50 A violated in 20 structures by 11.53 A, eliminated. Peak unassigned. Peak 224 (10.17, 8.10, 124.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 225 (8.73, 8.74, 124.39 ppm): 1 diagonal assignment: * HN GLU- 56 - HN GLU- 56 (0.87) kept Peak 226 (4.51, 8.74, 124.39 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 3.76, residual support = 18.5: * O HA LYS+ 55 - HN GLU- 56 3.27 +/- 0.41 99.972% * 98.2309% (0.98 3.76 18.48) = 100.000% kept HB THR 46 - HN GLU- 56 13.38 +/- 2.30 0.027% * 0.5226% (0.98 0.02 0.02) = 0.000% HA LYS+ 78 - HN GLU- 56 29.18 +/- 4.90 0.001% * 0.2595% (0.49 0.02 0.02) = 0.000% HA SER 77 - HN GLU- 56 29.03 +/- 3.30 0.000% * 0.3663% (0.69 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 56 28.94 +/- 2.70 0.000% * 0.2001% (0.37 0.02 0.02) = 0.000% HA ALA 103 - HN GLU- 56 32.08 +/- 2.50 0.000% * 0.1187% (0.22 0.02 0.02) = 0.000% HA CYS 123 - HN GLU- 56 39.56 +/- 3.35 0.000% * 0.3019% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 227 (1.96, 8.74, 124.39 ppm): 11 chemical-shift based assignments, quality = 0.646, support = 4.14, residual support = 18.5: * HB3 LYS+ 55 - HN GLU- 56 3.12 +/- 0.80 99.982% * 95.5094% (0.65 4.14 18.48) = 100.000% kept HG3 PRO 31 - HN GLU- 56 16.14 +/- 1.27 0.016% * 0.4901% (0.69 0.02 0.02) = 0.000% HB VAL 73 - HN GLU- 56 26.67 +/- 1.64 0.000% * 0.5713% (0.80 0.02 0.02) = 0.000% HG3 PRO 104 - HN GLU- 56 31.03 +/- 1.70 0.000% * 0.5181% (0.73 0.02 0.02) = 0.000% HB2 GLU- 75 - HN GLU- 56 28.26 +/- 2.17 0.000% * 0.3199% (0.45 0.02 0.02) = 0.000% HB3 GLU- 109 - HN GLU- 56 35.99 +/- 5.63 0.000% * 0.7119% (1.00 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 56 34.63 +/- 2.02 0.000% * 0.6750% (0.94 0.02 0.02) = 0.000% HB VAL 122 - HN GLU- 56 35.72 +/- 2.87 0.000% * 0.7072% (0.99 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 56 31.12 +/- 2.75 0.000% * 0.1779% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN GLU- 56 37.82 +/- 5.02 0.000% * 0.1779% (0.25 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 56 36.06 +/- 2.30 0.000% * 0.1412% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 228 (2.32, 8.74, 124.39 ppm): 7 chemical-shift based assignments, quality = 0.464, support = 0.0167, residual support = 6.97: * HA1 GLY 58 - HN GLU- 56 7.06 +/- 0.68 73.872% * 16.3104% (0.56 0.02 8.35) = 83.433% kept HG3 GLU- 50 - HN GLU- 56 9.47 +/- 1.93 21.869% * 8.1462% (0.28 0.02 0.02) = 12.336% HG3 GLU- 64 - HN GLU- 56 12.25 +/- 1.84 4.212% * 14.2613% (0.49 0.02 0.02) = 4.160% HB2 TYR 83 - HN GLU- 56 26.93 +/- 2.14 0.029% * 27.0463% (0.92 0.02 0.02) = 0.055% HB3 PRO 86 - HN GLU- 56 33.50 +/- 2.86 0.008% * 24.4725% (0.83 0.02 0.02) = 0.013% HB2 PRO 86 - HN GLU- 56 34.36 +/- 2.48 0.006% * 5.7982% (0.20 0.02 0.02) = 0.003% HB2 CYS 121 - HN GLU- 56 37.78 +/- 2.64 0.004% * 3.9652% (0.14 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 19 structures by 1.57 A, eliminated. Peak unassigned. Peak 229 (2.11, 8.74, 124.39 ppm): 12 chemical-shift based assignments, quality = 0.999, support = 2.64, residual support = 8.43: * HG3 GLU- 56 - HN GLU- 56 4.48 +/- 0.33 91.523% * 96.0637% (1.00 2.64 8.43) = 99.984% kept HA1 GLY 58 - HN GLU- 56 7.06 +/- 0.68 7.673% * 0.1452% (0.20 0.02 8.35) = 0.013% HB VAL 65 - HN GLU- 56 15.38 +/- 3.34 0.222% * 0.5278% (0.73 0.02 0.02) = 0.001% HB VAL 47 - HN GLU- 56 11.67 +/- 1.31 0.394% * 0.1812% (0.25 0.02 0.02) = 0.001% HB3 LEU 43 - HN GLU- 56 16.35 +/- 1.42 0.048% * 0.7252% (1.00 0.02 0.02) = 0.000% HB2 ASP- 28 - HN GLU- 56 15.48 +/- 1.92 0.085% * 0.1812% (0.25 0.02 0.02) = 0.000% HB2 LEU 43 - HN GLU- 56 16.33 +/- 1.44 0.048% * 0.2728% (0.37 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 56 27.04 +/- 2.21 0.002% * 0.6992% (0.96 0.02 0.02) = 0.000% HB VAL 87 - HN GLU- 56 35.42 +/- 3.35 0.000% * 0.4993% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN GLU- 56 33.70 +/- 4.91 0.001% * 0.2243% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN GLU- 56 33.91 +/- 5.22 0.001% * 0.1812% (0.25 0.02 0.02) = 0.000% HB VAL 125 - HN GLU- 56 41.56 +/- 4.98 0.000% * 0.2988% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 230 (4.25, 8.74, 124.39 ppm): 14 chemical-shift based assignments, quality = 0.99, support = 3.13, residual support = 8.43: * O HA GLU- 56 - HN GLU- 56 2.62 +/- 0.25 89.978% * 95.4623% (0.99 3.13 8.43) = 99.974% kept HA SER 49 - HN GLU- 56 7.24 +/- 2.85 5.624% * 0.1898% (0.31 0.02 0.02) = 0.012% HA GLU- 54 - HN GLU- 56 5.44 +/- 0.99 2.294% * 0.2308% (0.37 0.02 0.02) = 0.006% HD3 PRO 59 - HN GLU- 56 6.91 +/- 1.64 1.007% * 0.2757% (0.45 0.02 0.02) = 0.003% HA PRO 52 - HN GLU- 56 5.61 +/- 0.48 0.968% * 0.2757% (0.45 0.02 0.02) = 0.003% HA PRO 59 - HN GLU- 56 8.65 +/- 1.40 0.123% * 0.5137% (0.83 0.02 0.02) = 0.001% HA VAL 65 - HN GLU- 56 14.77 +/- 2.16 0.005% * 0.3236% (0.53 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 56 26.69 +/- 2.57 0.000% * 0.5335% (0.87 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 56 28.47 +/- 2.45 0.000% * 0.3482% (0.57 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 56 25.31 +/- 1.24 0.000% * 0.1710% (0.28 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 56 31.71 +/- 1.93 0.000% * 0.6136% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 56 30.62 +/- 1.78 0.000% * 0.2757% (0.45 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 56 37.26 +/- 4.94 0.000% * 0.5335% (0.87 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 56 39.86 +/- 1.81 0.000% * 0.2528% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 231 (7.81, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.99, support = 3.62, residual support = 18.5: * T HN LYS+ 55 - HN GLU- 56 3.30 +/- 0.97 99.422% * 98.8831% (0.99 3.62 18.48) = 99.999% kept HN THR 46 - HN GLU- 56 11.95 +/- 1.94 0.381% * 0.1882% (0.34 0.02 0.02) = 0.001% T HN LYS+ 63 - HN GLU- 56 11.60 +/- 1.87 0.197% * 0.2268% (0.41 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 56 36.63 +/- 1.39 0.000% * 0.4948% (0.90 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 56 34.58 +/- 3.01 0.000% * 0.2071% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 232 (1.31, 8.74, 124.39 ppm): 5 chemical-shift based assignments, quality = 0.725, support = 3.35, residual support = 18.5: * HB2 LYS+ 55 - HN GLU- 56 3.38 +/- 0.88 99.816% * 97.7226% (0.73 3.35 18.48) = 99.999% kept QG2 THR 46 - HN GLU- 56 11.37 +/- 1.68 0.179% * 0.7421% (0.92 0.02 0.02) = 0.001% HG LEU 74 - HN GLU- 56 23.52 +/- 1.84 0.002% * 0.5622% (0.70 0.02 0.02) = 0.000% HB3 LEU 74 - HN GLU- 56 22.81 +/- 2.23 0.003% * 0.3017% (0.37 0.02 0.02) = 0.000% QB ALA 103 - HN GLU- 56 26.87 +/- 2.32 0.001% * 0.6714% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 233 (1.54, 7.73, 124.20 ppm): 11 chemical-shift based assignments, quality = 0.175, support = 0.809, residual support = 9.43: * HG LEU 43 - HN ALA 42 3.97 +/- 0.24 99.497% * 56.4904% (0.17 0.81 9.43) = 99.966% kept HG13 ILE 29 - HN ALA 42 12.82 +/- 0.92 0.100% * 6.9107% (0.87 0.02 0.02) = 0.012% HB3 LEU 23 - HN ALA 42 14.87 +/- 0.54 0.038% * 7.6886% (0.96 0.02 0.02) = 0.005% HG3 LYS+ 60 - HN ALA 42 14.94 +/- 3.80 0.150% * 1.7737% (0.22 0.02 0.02) = 0.005% HD3 LYS+ 60 - HN ALA 42 15.86 +/- 3.16 0.065% * 2.7176% (0.34 0.02 0.02) = 0.003% QG2 THR 24 - HN ALA 42 16.57 +/- 1.28 0.023% * 7.5364% (0.94 0.02 0.02) = 0.003% QG2 VAL 80 - HN ALA 42 18.04 +/- 2.94 0.022% * 5.4725% (0.69 0.02 0.02) = 0.002% HB ILE 19 - HN ALA 42 14.14 +/- 0.47 0.050% * 1.9866% (0.25 0.02 0.02) = 0.002% HG LEU 74 - HN ALA 42 14.54 +/- 1.08 0.047% * 1.1198% (0.14 0.02 0.02) = 0.001% HG LEU 17 - HN ALA 42 20.09 +/- 2.65 0.008% * 2.2151% (0.28 0.02 0.02) = 0.000% HB3 LEU 90 - HN ALA 42 31.53 +/- 2.46 0.000% * 6.0885% (0.76 0.02 0.02) = 0.000% Distance limit 5.46 A violated in 0 structures by 0.00 A, kept. Peak 234 (7.72, 7.73, 124.20 ppm): 1 diagonal assignment: * HN ALA 42 - HN ALA 42 (0.92) kept Peak 235 (3.81, 7.73, 124.20 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 1.6, residual support = 7.51: * HB3 SER 41 - HN ALA 42 3.84 +/- 0.35 95.048% * 94.9409% (1.00 1.60 7.52) = 99.956% kept HA GLU- 45 - HN ALA 42 7.36 +/- 0.42 2.263% * 1.1837% (1.00 0.02 10.12) = 0.030% HA LYS+ 44 - HN ALA 42 7.13 +/- 0.13 2.571% * 0.4644% (0.39 0.02 0.02) = 0.013% HA ILE 48 - HN ALA 42 11.99 +/- 0.40 0.114% * 0.8032% (0.68 0.02 0.02) = 0.001% HD3 PRO 112 - HN ALA 42 23.32 +/- 1.87 0.002% * 1.1222% (0.94 0.02 0.02) = 0.000% HD3 PRO 116 - HN ALA 42 26.88 +/- 2.04 0.001% * 0.8615% (0.73 0.02 0.02) = 0.000% HA2 GLY 92 - HN ALA 42 29.85 +/- 2.46 0.001% * 0.6242% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 236 (4.22, 7.73, 124.20 ppm): 12 chemical-shift based assignments, quality = 0.999, support = 3.35, residual support = 4.38: * O HA ALA 42 - HN ALA 42 2.87 +/- 0.02 99.460% * 96.3416% (1.00 3.35 4.38) = 99.999% kept HA LYS+ 44 - HN ALA 42 7.13 +/- 0.13 0.422% * 0.1065% (0.18 0.02 0.02) = 0.000% HB3 SER 49 - HN ALA 42 10.72 +/- 1.36 0.051% * 0.5702% (0.99 0.02 0.02) = 0.000% HA SER 49 - HN ALA 42 11.02 +/- 1.07 0.038% * 0.4606% (0.80 0.02 0.02) = 0.000% HA PRO 59 - HN ALA 42 13.55 +/- 2.30 0.016% * 0.1599% (0.28 0.02 0.02) = 0.000% HA GLU- 64 - HN ALA 42 14.35 +/- 1.73 0.009% * 0.1138% (0.20 0.02 0.02) = 0.000% HA GLU- 18 - HN ALA 42 18.26 +/- 0.66 0.002% * 0.4805% (0.83 0.02 0.02) = 0.000% HA GLU- 54 - HN ALA 42 20.28 +/- 1.68 0.001% * 0.4177% (0.73 0.02 0.02) = 0.000% HA ASP- 82 - HN ALA 42 20.54 +/- 2.99 0.001% * 0.2365% (0.41 0.02 0.02) = 0.000% HA LYS+ 110 - HN ALA 42 25.84 +/- 3.30 0.000% * 0.5740% (1.00 0.02 0.02) = 0.000% HA GLU- 109 - HN ALA 42 27.09 +/- 4.72 0.000% * 0.3952% (0.69 0.02 0.02) = 0.000% HA LYS+ 108 - HN ALA 42 28.44 +/- 4.89 0.000% * 0.1434% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 237 (8.16, 7.73, 124.20 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 2.31, residual support = 7.52: * T HN SER 41 - HN ALA 42 2.40 +/- 0.07 99.990% * 99.0539% (1.00 2.31 7.52) = 100.000% kept HN ALA 33 - HN ALA 42 11.44 +/- 0.59 0.009% * 0.1506% (0.17 0.02 0.02) = 0.000% HN SER 77 - HN ALA 42 20.23 +/- 1.60 0.000% * 0.5564% (0.65 0.02 0.02) = 0.000% HN ASN 119 - HN ALA 42 30.59 +/- 2.36 0.000% * 0.2391% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.38, 7.73, 124.20 ppm): 11 chemical-shift based assignments, quality = 0.615, support = 1.49, residual support = 4.75: QG2 THR 39 - HN ALA 42 2.80 +/- 1.06 40.410% * 71.3575% (0.94 2.30 7.30) = 65.047% kept O QB ALA 42 - HN ALA 42 2.16 +/- 0.08 58.976% * 26.2712% (0.28 2.88 4.38) = 34.951% QG2 THR 38 - HN ALA 42 4.81 +/- 0.52 0.599% * 0.1462% (0.22 0.02 2.43) = 0.002% QB ALA 37 - HN ALA 42 8.92 +/- 0.40 0.012% * 0.1462% (0.22 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 42 14.54 +/- 1.08 0.001% * 0.3117% (0.47 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 42 12.25 +/- 0.52 0.002% * 0.1150% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 42 16.76 +/- 0.86 0.000% * 0.5020% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 42 16.83 +/- 0.71 0.000% * 0.2700% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ALA 42 22.18 +/- 3.06 0.000% * 0.5260% (0.80 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 42 18.49 +/- 0.62 0.000% * 0.1300% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 42 24.83 +/- 2.74 0.000% * 0.2241% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 239 (7.97, 7.73, 124.20 ppm): 3 chemical-shift based assignments, quality = 0.8, support = 3.42, residual support = 9.43: * T HN LEU 43 - HN ALA 42 2.39 +/- 0.08 99.979% * 99.5305% (0.80 3.42 9.43) = 100.000% kept HN LYS+ 72 - HN ALA 42 10.49 +/- 1.64 0.021% * 0.3257% (0.45 0.02 0.02) = 0.000% HN MET 126 - HN ALA 42 32.77 +/- 4.78 0.000% * 0.1438% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 240 (8.58, 7.73, 124.20 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 2.91, residual support = 7.29: * T HN THR 39 - HN ALA 42 4.37 +/- 0.54 99.708% * 98.3222% (0.99 2.91 7.30) = 99.998% kept HN VAL 73 - HN ALA 42 13.29 +/- 1.29 0.188% * 0.6673% (0.98 0.02 0.02) = 0.001% HN LYS+ 20 - HN ALA 42 14.44 +/- 0.53 0.092% * 0.3314% (0.49 0.02 0.02) = 0.000% HN VAL 80 - HN ALA 42 21.64 +/- 2.76 0.013% * 0.6792% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 241 (8.45, 8.47, 124.23 ppm): 2 diagonal assignments: * HN GLU- 107 - HN GLU- 107 (0.80) kept HN GLU- 18 - HN GLU- 18 (0.07) Peak 242 (4.29, 8.47, 124.23 ppm): 24 chemical-shift based assignments, quality = 0.941, support = 2.11, residual support = 6.94: * O HA THR 106 - HN GLU- 107 2.23 +/- 0.07 98.604% * 92.8026% (0.94 2.11 6.94) = 99.998% kept HA PRO 112 - HN GLU- 18 8.28 +/- 2.29 1.165% * 0.0780% (0.08 0.02 0.02) = 0.001% HA PRO 104 - HN GLU- 107 8.38 +/- 0.51 0.037% * 0.7111% (0.76 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 18 7.79 +/- 1.24 0.111% * 0.1706% (0.18 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 18 8.93 +/- 1.42 0.043% * 0.1316% (0.14 0.02 0.02) = 0.000% HA PRO 112 - HN GLU- 107 11.55 +/- 1.91 0.018% * 0.2071% (0.22 0.02 0.02) = 0.000% HA PRO 104 - HN GLU- 18 11.40 +/- 1.66 0.010% * 0.2679% (0.29 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 107 19.33 +/- 3.29 0.001% * 0.9284% (0.99 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 107 17.89 +/- 3.13 0.001% * 0.4895% (0.52 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 18 14.83 +/- 1.78 0.002% * 0.3497% (0.37 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 18 15.47 +/- 1.96 0.001% * 0.3316% (0.35 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 18 13.52 +/- 1.07 0.002% * 0.1571% (0.17 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 107 16.92 +/- 1.76 0.001% * 0.4529% (0.48 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 15.01 +/- 2.17 0.002% * 0.1436% (0.15 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 18 15.42 +/- 0.72 0.001% * 0.1844% (0.20 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 107 18.02 +/- 2.09 0.000% * 0.3492% (0.37 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 18 15.48 +/- 2.48 0.002% * 0.0541% (0.06 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 18 19.08 +/- 2.70 0.000% * 0.1441% (0.15 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 107 25.91 +/- 3.38 0.000% * 0.4171% (0.45 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 107 25.65 +/- 3.12 0.000% * 0.3825% (0.41 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 107 32.39 +/- 5.82 0.000% * 0.4529% (0.48 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 18 24.39 +/- 2.31 0.000% * 0.1706% (0.18 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 18 26.87 +/- 1.86 0.000% * 0.1706% (0.18 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 107 37.67 +/- 4.39 0.000% * 0.4529% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.88, 8.47, 124.23 ppm): 16 chemical-shift based assignments, quality = 0.336, support = 5.02, residual support = 39.1: * HG2 GLU- 18 - HN GLU- 18 3.86 +/- 0.76 91.863% * 93.3463% (0.34 5.03 39.12) = 99.939% kept HG3 LYS+ 120 - HN GLU- 107 11.96 +/- 3.59 2.588% * 1.0398% (0.94 0.02 0.02) = 0.031% HB3 ARG+ 84 - HN GLU- 18 10.03 +/- 2.26 3.732% * 0.3823% (0.35 0.02 0.02) = 0.017% HB3 CYS 123 - HN GLU- 107 13.16 +/- 3.26 1.106% * 0.7551% (0.68 0.02 0.02) = 0.010% HB3 GLN 102 - HN GLU- 107 11.33 +/- 1.91 0.373% * 0.3056% (0.28 0.02 0.02) = 0.001% HG2 GLU- 18 - HN GLU- 107 16.23 +/- 2.06 0.040% * 0.9858% (0.89 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 107 15.82 +/- 4.00 0.071% * 0.4928% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 18 15.96 +/- 2.81 0.077% * 0.3917% (0.35 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 107 19.01 +/- 2.39 0.015% * 1.0147% (0.92 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 18 15.19 +/- 2.25 0.064% * 0.1857% (0.17 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 18 15.33 +/- 2.34 0.054% * 0.1151% (0.10 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 18 19.56 +/- 2.61 0.011% * 0.2845% (0.26 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 18 25.84 +/- 1.83 0.002% * 0.1278% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 18 24.02 +/- 2.47 0.003% * 0.0639% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 107 29.65 +/- 4.35 0.001% * 0.1696% (0.15 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 107 35.61 +/- 5.16 0.000% * 0.3393% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 244 (4.81, 8.47, 124.23 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 2.85, residual support = 11.6: * O HA GLU- 107 - HN GLU- 107 2.55 +/- 0.22 97.838% * 98.7391% (1.00 2.85 11.58) = 99.997% kept HA MET 97 - HN GLU- 18 6.12 +/- 1.02 1.329% * 0.2087% (0.30 0.02 0.47) = 0.003% HA LYS+ 113 - HN GLU- 18 6.10 +/- 0.96 0.820% * 0.0650% (0.09 0.02 16.30) = 0.001% HA MET 97 - HN GLU- 107 15.28 +/- 2.70 0.005% * 0.5540% (0.80 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 107 14.09 +/- 1.77 0.007% * 0.1725% (0.25 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 18 17.58 +/- 2.16 0.002% * 0.2606% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 245 (2.22, 8.47, 124.23 ppm): 28 chemical-shift based assignments, quality = 0.649, support = 1.59, residual support = 7.56: * HG3 GLU- 107 - HN GLU- 107 3.85 +/- 0.70 50.750% * 52.2288% (1.00 2.44 11.58) = 65.274% kept HG3 GLU- 18 - HN GLU- 18 4.16 +/- 0.68 32.955% * 42.7430% (0.37 5.30 39.12) = 34.688% HB2 LYS+ 113 - HN GLU- 18 5.71 +/- 1.62 14.341% * 0.0724% (0.17 0.02 16.30) = 0.026% HG3 GLU- 109 - HN GLU- 107 8.72 +/- 1.31 0.979% * 0.4140% (0.96 0.02 0.02) = 0.010% HG3 MET 118 - HN GLU- 107 15.50 +/- 4.48 0.131% * 0.4058% (0.94 0.02 0.02) = 0.001% HB VAL 99 - HN GLU- 18 10.48 +/- 2.87 0.633% * 0.0219% (0.05 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 107 13.69 +/- 2.57 0.042% * 0.2775% (0.64 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 107 17.52 +/- 3.51 0.016% * 0.3960% (0.92 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 18 15.20 +/- 2.75 0.036% * 0.1529% (0.35 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLU- 107 15.02 +/- 1.90 0.026% * 0.1923% (0.45 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 107 17.10 +/- 2.02 0.010% * 0.4280% (0.99 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 18 14.91 +/- 1.95 0.026% * 0.1045% (0.24 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 107 17.53 +/- 3.57 0.019% * 0.1193% (0.28 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 18 17.29 +/- 2.20 0.008% * 0.1559% (0.36 0.02 0.02) = 0.000% HB VAL 99 - HN GLU- 107 16.41 +/- 2.93 0.016% * 0.0581% (0.13 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 18 22.33 +/- 3.40 0.004% * 0.1612% (0.37 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 18 19.31 +/- 1.91 0.003% * 0.1616% (0.37 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 18 21.90 +/- 1.40 0.002% * 0.0582% (0.14 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 107 33.05 +/- 4.88 0.000% * 0.4280% (0.99 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 18 26.90 +/- 3.48 0.001% * 0.1492% (0.35 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 18 27.89 +/- 2.17 0.001% * 0.1402% (0.33 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 18 27.12 +/- 1.81 0.001% * 0.0980% (0.23 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 18 24.61 +/- 1.97 0.001% * 0.0551% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 107 30.19 +/- 4.85 0.000% * 0.1546% (0.36 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 18 26.59 +/- 3.57 0.001% * 0.0449% (0.10 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 107 36.85 +/- 5.24 0.000% * 0.2602% (0.60 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 107 33.52 +/- 4.51 0.000% * 0.1463% (0.34 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 107 39.03 +/- 4.32 0.000% * 0.3721% (0.86 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 246 (4.68, 8.47, 124.23 ppm): 12 chemical-shift based assignments, quality = 0.178, support = 0.0114, residual support = 0.0114: HA TYR 83 - HN GLU- 18 8.38 +/- 1.95 65.010% * 5.1711% (0.31 0.02 0.02) = 56.819% kept HA LYS+ 120 - HN GLU- 107 11.82 +/- 3.15 17.696% * 5.0723% (0.31 0.02 0.02) = 15.170% HA ASN 119 - HN GLU- 107 14.75 +/- 3.50 5.009% * 16.2884% (0.99 0.02 0.02) = 13.790% HA TYR 83 - HN GLU- 107 16.76 +/- 2.25 1.864% * 13.7267% (0.83 0.02 0.02) = 4.325% HA ASN 119 - HN GLU- 18 16.37 +/- 2.16 3.258% * 6.1362% (0.37 0.02 0.02) = 3.379% HA ASN 89 - HN GLU- 18 16.01 +/- 1.77 2.130% * 6.1772% (0.37 0.02 0.02) = 2.224% HA ASN 89 - HN GLU- 107 21.66 +/- 3.74 0.606% * 16.3974% (0.99 0.02 0.02) = 1.679% HA LYS+ 120 - HN GLU- 18 15.73 +/- 2.00 3.098% * 1.9108% (0.12 0.02 0.02) = 1.000% HA THR 61 - HN GLU- 107 28.47 +/- 5.04 0.323% * 15.5458% (0.94 0.02 0.02) = 0.848% HA ASP- 36 - HN GLU- 107 27.48 +/- 6.49 0.352% * 5.6057% (0.34 0.02 0.02) = 0.333% HA THR 61 - HN GLU- 18 22.19 +/- 2.30 0.314% * 5.8564% (0.35 0.02 0.02) = 0.310% HA ASP- 36 - HN GLU- 18 21.61 +/- 1.52 0.340% * 2.1118% (0.13 0.02 0.02) = 0.121% Distance limit 5.50 A violated in 17 structures by 2.97 A, eliminated. Peak unassigned. Peak 247 (2.03, 8.47, 124.23 ppm): 32 chemical-shift based assignments, quality = 0.87, support = 2.64, residual support = 10.1: * O HB3 GLU- 107 - HN GLU- 107 3.28 +/- 0.50 52.471% * 76.9002% (1.00 3.02 11.58) = 87.424% kept O HB2 GLU- 18 - HN GLU- 18 3.54 +/- 0.44 35.137% * 16.4537% (0.13 5.03 39.12) = 12.526% HB3 LYS+ 110 - HN GLU- 107 6.63 +/- 1.38 1.874% * 0.4916% (0.96 0.02 0.02) = 0.020% HB2 PRO 112 - HN GLU- 18 7.34 +/- 2.45 6.315% * 0.1318% (0.26 0.02 0.02) = 0.018% HB3 PRO 112 - HN GLU- 18 7.61 +/- 2.37 2.487% * 0.1164% (0.23 0.02 0.02) = 0.006% HB VAL 105 - HN GLU- 107 6.75 +/- 0.69 0.919% * 0.1416% (0.28 0.02 1.35) = 0.003% HB3 PRO 112 - HN GLU- 107 11.94 +/- 2.17 0.123% * 0.3090% (0.60 0.02 0.02) = 0.001% HG3 PRO 86 - HN GLU- 18 9.13 +/- 1.64 0.222% * 0.1537% (0.30 0.02 0.02) = 0.001% HB2 PRO 112 - HN GLU- 107 12.19 +/- 1.76 0.041% * 0.3499% (0.68 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 18 8.70 +/- 1.13 0.192% * 0.0380% (0.07 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 107 13.75 +/- 2.36 0.022% * 0.2795% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 18 13.20 +/- 2.13 0.025% * 0.1852% (0.36 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 18 11.11 +/- 1.15 0.043% * 0.1087% (0.21 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 107 17.26 +/- 3.77 0.016% * 0.2884% (0.56 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 18 12.35 +/- 0.67 0.020% * 0.1537% (0.30 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 18 12.42 +/- 2.80 0.054% * 0.0534% (0.10 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 107 17.27 +/- 2.18 0.004% * 0.4079% (0.80 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 18 14.68 +/- 2.26 0.014% * 0.1053% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 18 15.77 +/- 1.18 0.006% * 0.1537% (0.30 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 107 16.63 +/- 2.06 0.005% * 0.1008% (0.20 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 107 18.12 +/- 2.12 0.002% * 0.1738% (0.34 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 18 18.99 +/- 1.87 0.002% * 0.1919% (0.37 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 107 22.86 +/- 3.23 0.001% * 0.4079% (0.80 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 18 19.11 +/- 2.00 0.002% * 0.1537% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 107 24.20 +/- 3.27 0.000% * 0.4079% (0.80 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 18 20.87 +/- 0.87 0.001% * 0.1852% (0.36 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 18 20.55 +/- 2.53 0.001% * 0.0789% (0.15 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 107 26.86 +/- 3.99 0.000% * 0.4079% (0.80 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 18 20.59 +/- 0.89 0.001% * 0.1010% (0.20 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 107 29.63 +/- 3.65 0.000% * 0.4916% (0.96 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 107 27.21 +/- 4.31 0.000% * 0.2094% (0.41 0.02 0.02) = 0.000% HB2 GLU- 45 - HN GLU- 107 29.12 +/- 3.32 0.000% * 0.2680% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 248 (8.16, 8.47, 124.23 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HN SER 77 - HN GLU- 107 16.67 +/- 2.85 15.212% * 29.7345% (0.80 0.02 0.02) = 42.455% HN ASN 119 - HN GLU- 107 14.01 +/- 3.67 38.822% * 6.5033% (0.17 0.02 0.02) = 23.698% HN SER 77 - HN GLU- 18 16.71 +/- 2.03 12.889% * 11.2016% (0.30 0.02 0.02) = 13.552% HN SER 41 - HN GLU- 107 25.23 +/- 3.94 2.120% * 36.3986% (0.98 0.02 0.02) = 7.245% HN SER 41 - HN GLU- 18 18.79 +/- 1.15 5.612% * 13.7121% (0.37 0.02 0.02) = 7.223% HN ASN 119 - HN GLU- 18 15.00 +/- 1.49 25.345% * 2.4499% (0.07 0.02 0.02) = 5.828% Peak unassigned. Peak 249 (8.21, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 250 (2.05, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 251 (4.21, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 252 (1.35, 8.22, 124.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 253 (1.52, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 254 (4.73, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 255 (1.66, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 256 (4.24, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 257 (1.76, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 258 (3.05, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 259 (0.84, 8.30, 124.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 260 (1.53, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 261 (8.29, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 262 (4.58, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 263 (4.74, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 264 (1.79, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 265 (4.23, 8.29, 124.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 266 (8.03, 8.03, 123.92 ppm): 1 diagonal assignment: * HN ILE 19 - HN ILE 19 (0.94) kept Peak 267 (1.36, 8.03, 123.92 ppm): 8 chemical-shift based assignments, quality = 0.559, support = 0.516, residual support = 13.9: HG13 ILE 19 - HN ILE 19 4.47 +/- 0.21 59.285% * 41.1461% (1.00 0.92 24.83) = 56.142% kept HB3 LYS+ 20 - HN ILE 19 5.09 +/- 0.83 34.362% * 55.3482% (0.86 1.43 29.04) = 43.772% HB2 LEU 17 - HN ILE 19 6.93 +/- 0.76 5.960% * 0.5790% (0.64 0.02 0.02) = 0.079% HG3 ARG+ 22 - HN ILE 19 12.92 +/- 1.21 0.129% * 0.8931% (0.99 0.02 0.02) = 0.003% QB ALA 91 - HN ILE 19 14.28 +/- 2.03 0.101% * 0.8263% (0.92 0.02 0.02) = 0.002% * HG LEU 74 - HN ILE 19 13.89 +/- 1.37 0.083% * 0.4953% (0.55 0.02 0.02) = 0.001% QG2 THR 39 - HN ILE 19 15.21 +/- 1.26 0.052% * 0.2763% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN ILE 19 18.40 +/- 2.92 0.027% * 0.4357% (0.48 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 268 (9.07, 8.43, 123.73 ppm): 4 chemical-shift based assignments, quality = 0.984, support = 3.31, residual support = 22.0: * T HN GLU- 54 - HN ARG+ 53 2.79 +/- 0.14 99.998% * 98.2832% (0.98 3.31 22.01) = 100.000% kept HN LYS+ 66 - HN ARG+ 53 18.02 +/- 1.50 0.002% * 0.5665% (0.94 0.02 0.02) = 0.000% HN LYS+ 66 - HN CYS 123 26.69 +/- 2.72 0.000% * 0.5617% (0.93 0.02 0.02) = 0.000% T HN GLU- 54 - HN CYS 123 39.49 +/- 2.84 0.000% * 0.5885% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 269 (8.43, 8.43, 123.73 ppm): 2 diagonal assignments: * HN CYS 123 - HN CYS 123 (0.97) kept HN ARG+ 53 - HN ARG+ 53 (0.96) Peak 270 (1.77, 8.43, 123.73 ppm): 24 chemical-shift based assignments, quality = 0.984, support = 2.87, residual support = 10.4: * O HB3 ARG+ 53 - HN ARG+ 53 2.73 +/- 0.36 98.745% * 92.3033% (0.98 2.87 10.37) = 99.997% kept HB3 LYS+ 108 - HN CYS 123 13.55 +/- 3.65 1.166% * 0.1788% (0.27 0.02 0.02) = 0.002% HB3 PRO 116 - HN CYS 123 13.98 +/- 2.61 0.018% * 0.4418% (0.68 0.02 0.02) = 0.000% HB VAL 94 - HN CYS 123 13.08 +/- 3.16 0.019% * 0.3901% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 53 15.95 +/- 2.87 0.011% * 0.3158% (0.48 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN CYS 123 16.65 +/- 2.98 0.005% * 0.4670% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN CYS 123 13.67 +/- 2.16 0.012% * 0.1604% (0.25 0.02 0.02) = 0.000% HG2 PRO 31 - HN ARG+ 53 15.48 +/- 1.18 0.004% * 0.4197% (0.64 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN CYS 123 14.41 +/- 2.07 0.008% * 0.1985% (0.30 0.02 0.02) = 0.000% HB3 GLU- 18 - HN CYS 123 18.30 +/- 2.76 0.002% * 0.6375% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN CYS 123 16.61 +/- 2.60 0.004% * 0.1985% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN ARG+ 53 15.39 +/- 1.02 0.004% * 0.1136% (0.17 0.02 0.02) = 0.000% HB3 GLU- 18 - HN ARG+ 53 25.34 +/- 1.96 0.000% * 0.6430% (0.98 0.02 0.02) = 0.000% HG2 PRO 31 - HN CYS 123 25.85 +/- 2.36 0.000% * 0.4161% (0.64 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN ARG+ 53 30.32 +/- 3.72 0.000% * 0.4711% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN ARG+ 53 28.20 +/- 2.48 0.000% * 0.2002% (0.31 0.02 0.02) = 0.000% HB VAL 94 - HN ARG+ 53 31.93 +/- 1.83 0.000% * 0.3935% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN CYS 123 27.43 +/- 2.86 0.000% * 0.1126% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN CYS 123 33.01 +/- 4.17 0.000% * 0.3131% (0.48 0.02 0.02) = 0.000% HB3 PRO 116 - HN ARG+ 53 36.39 +/- 2.66 0.000% * 0.4456% (0.68 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN CYS 123 38.98 +/- 2.94 0.000% * 0.6375% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 53 38.11 +/- 5.73 0.000% * 0.1804% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ARG+ 53 38.65 +/- 2.86 0.000% * 0.2002% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN ARG+ 53 38.94 +/- 3.07 0.000% * 0.1618% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 271 (2.23, 8.43, 123.73 ppm): 26 chemical-shift based assignments, quality = 0.991, support = 1.32, residual support = 4.46: * O HB3 PRO 52 - HN ARG+ 53 4.51 +/- 0.21 75.935% * 80.2354% (0.99 1.32 4.47) = 99.778% kept HG3 GLU- 54 - HN ARG+ 53 6.32 +/- 1.02 15.040% * 0.3745% (0.31 0.02 22.01) = 0.092% HB2 GLU- 50 - HN ARG+ 53 8.46 +/- 0.64 2.125% * 1.0134% (0.83 0.02 0.02) = 0.035% HG2 GLU- 56 - HN ARG+ 53 9.41 +/- 1.54 2.464% * 0.7849% (0.64 0.02 0.02) = 0.032% HG3 GLU- 109 - HN CYS 123 14.14 +/- 4.54 1.879% * 0.8735% (0.72 0.02 0.02) = 0.027% HG3 GLU- 107 - HN CYS 123 12.69 +/- 3.64 1.159% * 1.0435% (0.85 0.02 0.02) = 0.020% HG3 MET 118 - HN CYS 123 12.82 +/- 2.17 0.296% * 1.1792% (0.97 0.02 0.02) = 0.006% HA1 GLY 58 - HN ARG+ 53 10.79 +/- 1.32 0.597% * 0.4543% (0.37 0.02 0.02) = 0.004% HG3 GLU- 75 - HN CYS 123 15.84 +/- 4.27 0.146% * 1.1105% (0.91 0.02 0.02) = 0.003% HG3 MET 126 - HN CYS 123 12.35 +/- 0.89 0.207% * 0.7782% (0.64 0.02 0.02) = 0.003% HG3 GLU- 18 - HN CYS 123 18.70 +/- 2.71 0.027% * 1.0789% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN CYS 123 16.41 +/- 2.67 0.070% * 0.2381% (0.19 0.02 0.02) = 0.000% HB VAL 80 - HN CYS 123 18.04 +/- 3.49 0.043% * 0.3345% (0.27 0.02 0.02) = 0.000% HG3 GLU- 18 - HN ARG+ 53 23.83 +/- 2.04 0.004% * 1.0881% (0.89 0.02 0.02) = 0.000% HG3 GLU- 75 - HN ARG+ 53 30.34 +/- 2.46 0.001% * 1.1200% (0.92 0.02 0.02) = 0.000% HG3 GLU- 109 - HN ARG+ 53 36.60 +/- 6.51 0.001% * 0.8810% (0.72 0.02 0.02) = 0.000% HB2 GLU- 50 - HN CYS 123 35.70 +/- 3.18 0.000% * 1.0048% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN ARG+ 53 27.87 +/- 2.34 0.002% * 0.2401% (0.20 0.02 0.02) = 0.000% HB VAL 80 - HN ARG+ 53 30.84 +/- 3.82 0.001% * 0.3373% (0.28 0.02 0.02) = 0.000% HG3 MET 118 - HN ARG+ 53 38.62 +/- 4.10 0.000% * 1.1893% (0.97 0.02 0.02) = 0.000% HG3 GLU- 107 - HN ARG+ 53 38.59 +/- 4.91 0.000% * 1.0525% (0.86 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 123 33.53 +/- 3.59 0.001% * 0.4504% (0.37 0.02 0.02) = 0.000% HG2 GLU- 56 - HN CYS 123 36.73 +/- 3.53 0.000% * 0.7782% (0.64 0.02 0.02) = 0.000% HB3 PRO 52 - HN CYS 123 41.97 +/- 2.60 0.000% * 1.2030% (0.98 0.02 0.02) = 0.000% HG3 MET 126 - HN ARG+ 53 46.44 +/- 5.65 0.000% * 0.7849% (0.64 0.02 0.02) = 0.000% HG3 GLU- 54 - HN CYS 123 40.51 +/- 3.32 0.000% * 0.3713% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.70, 8.34, 123.66 ppm): 2 chemical-shift based assignments, quality = 0.167, support = 0.0173, residual support = 0.0173: HB ILE 48 - HN ASN 76 22.43 +/- 2.38 85.456% * 52.1653% (0.19 0.02 0.02) = 86.501% kept HD3 LYS+ 55 - HN ASN 76 30.68 +/- 2.73 14.544% * 47.8347% (0.18 0.02 0.02) = 13.499% Distance limit 5.50 A violated in 20 structures by 16.93 A, eliminated. Peak unassigned. Peak 273 (8.29, 8.34, 123.66 ppm): 1 diagonal assignment: * HN ASN 76 - HN ASN 76 (0.07) kept Peak 274 (4.42, 8.24, 123.72 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 3.06, residual support = 8.78: * O HA LYS+ 66 - HN LEU 67 2.23 +/- 0.07 99.995% * 97.5608% (0.97 3.06 8.78) = 100.000% kept HA THR 24 - HN LEU 67 14.88 +/- 1.54 0.001% * 0.6469% (0.98 0.02 0.02) = 0.000% HB THR 24 - HN LEU 67 14.32 +/- 1.86 0.002% * 0.3212% (0.49 0.02 0.02) = 0.000% HA THR 95 - HN LEU 67 15.84 +/- 1.26 0.001% * 0.2959% (0.45 0.02 0.02) = 0.000% HA LYS+ 111 - HN LEU 67 18.28 +/- 2.39 0.000% * 0.3472% (0.53 0.02 0.02) = 0.000% HA CYS 121 - HN LEU 67 22.25 +/- 1.98 0.000% * 0.6243% (0.95 0.02 0.02) = 0.000% HA SER 88 - HN LEU 67 26.49 +/- 2.29 0.000% * 0.2037% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 275 (1.17, 8.24, 123.72 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 2.39, residual support = 8.76: * HB3 LYS+ 66 - HN LEU 67 4.15 +/- 0.33 72.868% * 96.5599% (1.00 2.40 8.78) = 99.732% kept HB2 LEU 74 - HN LEU 67 6.41 +/- 1.52 12.721% * 0.8035% (1.00 0.02 0.02) = 0.145% HB ILE 68 - HN LEU 67 6.15 +/- 0.61 9.994% * 0.5209% (0.65 0.02 32.71) = 0.074% HG LEU 74 - HN LEU 67 7.05 +/- 1.18 4.307% * 0.7854% (0.98 0.02 0.02) = 0.048% HG3 PRO 59 - HN LEU 67 14.66 +/- 2.31 0.095% * 0.5531% (0.69 0.02 0.02) = 0.001% QG2 THR 106 - HN LEU 67 18.59 +/- 2.42 0.015% * 0.7771% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.46, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.37, residual support = 51.7: * O HB3 LEU 67 - HN LEU 67 3.75 +/- 0.16 95.689% * 99.4608% (0.98 4.37 51.68) = 99.993% kept HG LEU 74 - HN LEU 67 7.05 +/- 1.18 3.429% * 0.1288% (0.28 0.02 0.02) = 0.005% QB ALA 70 - HN LEU 67 8.49 +/- 0.80 0.857% * 0.2258% (0.49 0.02 0.02) = 0.002% HB3 LYS+ 60 - HN LEU 67 15.26 +/- 1.27 0.025% * 0.0813% (0.18 0.02 0.02) = 0.000% HG LEU 90 - HN LEU 67 28.32 +/- 2.75 0.001% * 0.1033% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 277 (0.76, 8.24, 123.72 ppm): 5 chemical-shift based assignments, quality = 0.523, support = 3.2, residual support = 8.73: * HG3 LYS+ 66 - HN LEU 67 4.88 +/- 0.65 42.487% * 97.4916% (0.53 3.22 8.78) = 99.461% kept QD1 ILE 68 - HN LEU 67 5.09 +/- 0.89 40.998% * 0.2563% (0.22 0.02 32.71) = 0.252% HG3 LYS+ 44 - HN LEU 67 6.91 +/- 0.81 6.632% * 1.1286% (0.98 0.02 0.86) = 0.180% HG12 ILE 100 - HN LEU 67 9.41 +/- 2.09 3.244% * 0.8799% (0.76 0.02 0.02) = 0.069% HG LEU 74 - HN LEU 67 7.05 +/- 1.18 6.639% * 0.2436% (0.21 0.02 0.02) = 0.039% Distance limit 5.50 A violated in 2 structures by 0.03 A, kept. Peak 278 (0.90, 8.24, 123.72 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 4.95, residual support = 51.7: * QD1 LEU 67 - HN LEU 67 3.24 +/- 0.78 92.238% * 97.1923% (1.00 4.96 51.68) = 99.980% kept HG13 ILE 68 - HN LEU 67 7.24 +/- 0.48 1.540% * 0.3923% (1.00 0.02 32.71) = 0.007% HG LEU 74 - HN LEU 67 7.05 +/- 1.18 2.091% * 0.2243% (0.57 0.02 0.02) = 0.005% QG1 VAL 47 - HN LEU 67 8.96 +/- 1.50 0.714% * 0.3854% (0.98 0.02 0.02) = 0.003% QG1 VAL 40 - HN LEU 67 7.79 +/- 1.46 1.999% * 0.1093% (0.28 0.02 0.02) = 0.002% QG2 VAL 47 - HN LEU 67 9.04 +/- 1.58 0.828% * 0.1341% (0.34 0.02 0.02) = 0.001% QG2 VAL 73 - HN LEU 67 8.67 +/- 0.90 0.472% * 0.2226% (0.57 0.02 0.02) = 0.001% QG1 VAL 80 - HN LEU 67 12.87 +/- 1.49 0.076% * 0.2543% (0.65 0.02 0.02) = 0.000% QG2 VAL 105 - HN LEU 67 16.42 +/- 2.39 0.028% * 0.3794% (0.97 0.02 0.02) = 0.000% QG2 VAL 87 - HN LEU 67 19.77 +/- 2.09 0.004% * 0.3932% (1.00 0.02 0.02) = 0.000% QG1 VAL 122 - HN LEU 67 17.46 +/- 2.36 0.007% * 0.1914% (0.49 0.02 0.02) = 0.000% QG2 VAL 125 - HN LEU 67 22.18 +/- 4.04 0.003% * 0.1213% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.07, 8.24, 123.72 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 0.0185, residual support = 0.0185: HG LEU 74 - HN LEU 67 7.05 +/- 1.18 84.649% * 48.7141% (0.96 0.02 0.02) = 92.387% kept QG2 THR 95 - HN LEU 67 13.02 +/- 2.17 5.608% * 38.6690% (0.76 0.02 0.02) = 4.859% QG2 THR 79 - HN LEU 67 13.23 +/- 3.25 9.743% * 12.6169% (0.25 0.02 0.02) = 2.754% Distance limit 5.50 A violated in 20 structures by 1.55 A, eliminated. Peak unassigned. Peak 280 (5.55, 8.24, 123.72 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.58, residual support = 51.7: * O HA LEU 67 - HN LEU 67 2.92 +/- 0.01 100.000% *100.0000% (1.00 4.58 51.68) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 281 (2.03, 8.24, 123.72 ppm): 16 chemical-shift based assignments, quality = 0.757, support = 0.0157, residual support = 0.672: HB2 LYS+ 44 - HN LEU 67 5.11 +/- 0.49 69.854% * 8.6315% (0.97 0.02 0.86) = 78.437% kept HB VAL 62 - HN LEU 67 7.36 +/- 1.70 18.450% * 5.0636% (0.57 0.02 0.02) = 12.154% HG2 GLU- 64 - HN LEU 67 8.39 +/- 1.14 5.548% * 5.7859% (0.65 0.02 0.02) = 4.176% HB3 PRO 31 - HN LEU 67 9.04 +/- 0.81 2.355% * 8.6315% (0.97 0.02 0.02) = 2.644% HB3 GLU- 45 - HN LEU 67 10.72 +/- 1.33 1.110% * 8.8647% (0.99 0.02 0.39) = 1.280% HB3 GLU- 75 - HN LEU 67 11.03 +/- 1.27 0.933% * 4.3535% (0.49 0.02 0.02) = 0.528% HB2 GLU- 45 - HN LEU 67 10.03 +/- 0.97 1.392% * 2.7605% (0.31 0.02 0.39) = 0.500% HB2 GLU- 18 - HN LEU 67 15.36 +/- 1.55 0.127% * 5.0636% (0.57 0.02 0.02) = 0.084% HB2 PRO 112 - HN LEU 67 18.05 +/- 2.47 0.054% * 8.0212% (0.90 0.02 0.02) = 0.056% HB3 PRO 112 - HN LEU 67 18.14 +/- 2.53 0.057% * 7.4706% (0.84 0.02 0.02) = 0.055% HB3 LYS+ 110 - HN LEU 67 20.16 +/- 2.74 0.030% * 7.1617% (0.80 0.02 0.02) = 0.028% HB VAL 105 - HN LEU 67 18.95 +/- 2.73 0.038% * 4.3535% (0.49 0.02 0.02) = 0.022% HG3 PRO 86 - HN LEU 67 21.04 +/- 1.54 0.017% * 5.0636% (0.57 0.02 0.02) = 0.011% HB3 GLU- 107 - HN LEU 67 23.36 +/- 3.02 0.010% * 8.2563% (0.92 0.02 0.02) = 0.011% HG2 PRO 86 - HN LEU 67 20.66 +/- 1.36 0.018% * 3.3567% (0.38 0.02 0.02) = 0.008% HG2 PRO 116 - HN LEU 67 23.63 +/- 1.85 0.008% * 7.1617% (0.80 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 3 structures by 0.05 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 284 (4.43, 8.03, 123.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 285 (2.93, 8.03, 123.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 286 (0.90, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 287 (8.11, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 288 (1.98, 8.12, 123.18 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 289 (7.80, 7.80, 123.35 ppm): 1 diagonal assignment: * HN ALA 93 - HN ALA 93 (0.96) kept Peak 290 (1.37, 7.80, 123.35 ppm): 8 chemical-shift based assignments, quality = 0.723, support = 2.52, residual support = 2.52: * QB ALA 91 - HN ALA 93 2.71 +/- 0.58 99.979% * 95.1720% (0.72 2.52 2.52) = 100.000% kept HG2 LYS+ 78 - HN ALA 93 17.73 +/- 4.67 0.010% * 1.0411% (1.00 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 93 19.30 +/- 1.86 0.004% * 0.5230% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN ALA 93 17.88 +/- 1.10 0.002% * 0.8337% (0.80 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 93 17.47 +/- 1.12 0.003% * 0.5068% (0.48 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 93 24.41 +/- 2.99 0.001% * 0.9849% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 93 20.67 +/- 1.52 0.001% * 0.3908% (0.37 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN ALA 93 23.39 +/- 2.35 0.001% * 0.5478% (0.52 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 291 (4.30, 7.80, 123.35 ppm): 5 chemical-shift based assignments, quality = 0.527, support = 0.0164, residual support = 0.0164: HA LEU 90 - HN ALA 93 5.92 +/- 0.85 84.484% * 17.3209% (0.64 0.02 0.02) = 81.810% kept HA PRO 104 - HN ALA 93 10.93 +/- 1.94 5.976% * 26.5380% (0.99 0.02 0.02) = 8.866% HA PRO 112 - HN ALA 93 10.55 +/- 1.88 7.876% * 18.3919% (0.68 0.02 0.02) = 8.098% HA THR 106 - HN ALA 93 13.74 +/- 2.02 1.644% * 13.0328% (0.48 0.02 0.02) = 1.198% HA ILE 29 - HN ALA 93 24.75 +/- 1.31 0.020% * 24.7164% (0.92 0.02 0.02) = 0.028% Reference assignment not found: HA VAL 73 - HN ALA 93 Distance limit 5.50 A violated in 14 structures by 0.61 A, eliminated. Peak unassigned. Peak 292 (8.46, 7.80, 123.35 ppm): 5 chemical-shift based assignments, quality = 0.919, support = 3.25, residual support = 14.0: * T HN GLY 92 - HN ALA 93 2.45 +/- 0.19 99.890% * 97.9749% (0.92 3.25 13.97) = 99.999% kept HN LYS+ 113 - HN ALA 93 9.95 +/- 2.04 0.099% * 0.6307% (0.96 0.02 0.02) = 0.001% HN GLU- 18 - HN ALA 93 12.06 +/- 0.60 0.008% * 0.3181% (0.48 0.02 0.02) = 0.000% HN GLU- 107 - HN ALA 93 15.08 +/- 2.12 0.003% * 0.6535% (1.00 0.02 0.02) = 0.000% HN LEU 74 - HN ALA 93 19.94 +/- 2.64 0.001% * 0.4228% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 293 (3.96, 7.80, 123.35 ppm): 8 chemical-shift based assignments, quality = 0.994, support = 1.65, residual support = 1.41: * O HA ALA 93 - HN ALA 93 2.89 +/- 0.08 69.149% * 96.1188% (1.00 1.66 1.41) = 99.879% kept O HA1 GLY 92 - HN ALA 93 3.32 +/- 0.11 29.910% * 0.2583% (0.22 0.02 13.97) = 0.116% HA1 GLY 114 - HN ALA 93 8.64 +/- 1.27 0.182% * 0.7506% (0.64 0.02 0.02) = 0.002% HA VAL 122 - HN ALA 93 9.26 +/- 3.23 0.637% * 0.2032% (0.17 0.02 0.02) = 0.002% HB THR 95 - HN ALA 93 8.59 +/- 0.83 0.121% * 0.2583% (0.22 0.02 0.02) = 0.000% HB3 SER 77 - HN ALA 93 20.40 +/- 3.37 0.002% * 1.1106% (0.95 0.02 0.02) = 0.000% HA LYS+ 44 - HN ALA 93 25.76 +/- 1.26 0.000% * 1.1385% (0.98 0.02 0.02) = 0.000% HA ILE 48 - HN ALA 93 30.02 +/- 1.14 0.000% * 0.1617% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 294 (3.81, 7.80, 123.35 ppm): 7 chemical-shift based assignments, quality = 0.603, support = 2.49, residual support = 14.0: * O HA2 GLY 92 - HN ALA 93 3.37 +/- 0.11 94.554% * 94.0780% (0.60 2.49 13.97) = 99.938% kept HD3 PRO 116 - HN ALA 93 6.32 +/- 1.29 5.010% * 0.9973% (0.80 0.02 0.02) = 0.056% HD3 PRO 112 - HN ALA 93 8.83 +/- 1.35 0.435% * 1.1170% (0.89 0.02 0.02) = 0.005% HB3 SER 41 - HN ALA 93 28.76 +/- 2.63 0.000% * 1.2345% (0.99 0.02 0.02) = 0.000% HA LYS+ 44 - HN ALA 93 25.76 +/- 1.26 0.001% * 0.4980% (0.40 0.02 0.02) = 0.000% HA GLU- 45 - HN ALA 93 30.07 +/- 1.42 0.000% * 1.2428% (0.99 0.02 0.02) = 0.000% HA ILE 48 - HN ALA 93 30.02 +/- 1.14 0.000% * 0.8324% (0.66 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 295 (8.23, 7.80, 123.35 ppm): 9 chemical-shift based assignments, quality = 0.862, support = 2.46, residual support = 2.45: * HN VAL 94 - HN ALA 93 4.35 +/- 0.19 71.025% * 95.5785% (0.86 2.46 2.45) = 99.911% kept HN LYS+ 117 - HN ALA 93 5.30 +/- 0.87 27.791% * 0.1994% (0.22 0.02 0.02) = 0.082% HN VAL 105 - HN ALA 93 10.87 +/- 1.29 0.402% * 0.7480% (0.83 0.02 0.02) = 0.004% HN LYS+ 81 - HN ALA 93 14.16 +/- 3.58 0.204% * 0.6151% (0.68 0.02 0.02) = 0.002% HN THR 106 - HN ALA 93 12.42 +/- 1.95 0.573% * 0.1568% (0.17 0.02 0.02) = 0.001% HN LEU 67 - HN ALA 93 23.38 +/- 1.44 0.003% * 0.6151% (0.68 0.02 0.02) = 0.000% T HN GLU- 45 - HN ALA 93 28.33 +/- 1.63 0.001% * 0.5432% (0.60 0.02 0.02) = 0.000% HN SER 49 - HN ALA 93 30.88 +/- 1.49 0.001% * 0.8267% (0.92 0.02 0.02) = 0.000% HN GLY 58 - HN ALA 93 34.05 +/- 1.62 0.000% * 0.7171% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.20, 7.80, 123.35 ppm): 9 chemical-shift based assignments, quality = 0.612, support = 0.013, residual support = 0.013: HA ASP- 82 - HN ALA 93 12.95 +/- 4.52 44.430% * 18.8988% (0.94 0.02 0.02) = 65.002% kept HA LYS+ 110 - HN ALA 93 12.44 +/- 2.28 38.671% * 5.5547% (0.28 0.02 0.02) = 16.629% HA GLU- 109 - HN ALA 93 14.63 +/- 2.04 12.005% * 14.5073% (0.72 0.02 0.02) = 13.483% HA MET 126 - HN ALA 93 19.93 +/- 2.73 2.728% * 16.6874% (0.83 0.02 0.02) = 3.524% * HA VAL 73 - HN ALA 93 20.73 +/- 3.19 1.268% * 8.2134% (0.41 0.02 0.02) = 0.806% HA GLU- 64 - HN ALA 93 30.55 +/- 2.33 0.168% * 19.8016% (0.99 0.02 0.02) = 0.258% HA LYS+ 44 - HN ALA 93 25.76 +/- 1.26 0.417% * 5.1889% (0.26 0.02 0.02) = 0.167% HA ALA 42 - HN ALA 93 29.41 +/- 2.26 0.202% * 4.9817% (0.25 0.02 0.02) = 0.078% HB3 SER 49 - HN ALA 93 32.96 +/- 1.85 0.111% * 6.1663% (0.31 0.02 0.02) = 0.053% Reference assignment eliminated. Distance limit 5.50 A violated in 20 structures by 7.45 A, eliminated. Peak unassigned. Peak 297 (7.58, 7.59, 122.90 ppm): 1 diagonal assignment: * HN LYS+ 78 - HN LYS+ 78 (0.92) kept Peak 298 (8.15, 7.59, 122.90 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 4.24, residual support = 13.6: * T HN SER 77 - HN LYS+ 78 3.42 +/- 0.73 99.987% * 99.6448% (0.90 4.24 13.60) = 100.000% kept HN SER 41 - HN LYS+ 78 19.54 +/- 2.53 0.008% * 0.2713% (0.52 0.02 0.02) = 0.000% T HN GLY 26 - HN LYS+ 78 24.10 +/- 4.17 0.005% * 0.0839% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 299 (2.38, 7.59, 122.90 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.65, residual support = 36.4: * O HB2 LYS+ 78 - HN LYS+ 78 3.22 +/- 0.41 99.998% * 99.4356% (0.92 5.65 36.44) = 100.000% kept HA1 GLY 58 - HN LYS+ 78 23.31 +/- 3.36 0.001% * 0.2395% (0.63 0.02 0.02) = 0.000% HB3 ASP- 28 - HN LYS+ 78 25.14 +/- 3.64 0.001% * 0.3249% (0.85 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 300 (4.53, 7.59, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.86, residual support = 36.4: * O HA LYS+ 78 - HN LYS+ 78 2.71 +/- 0.25 95.794% * 98.9914% (0.92 4.86 36.44) = 99.992% kept HA THR 79 - HN LYS+ 78 4.90 +/- 0.49 4.062% * 0.1674% (0.38 0.02 33.91) = 0.007% HA ALA 103 - HN LYS+ 78 11.29 +/- 3.10 0.140% * 0.3531% (0.80 0.02 0.02) = 0.001% HA LEU 17 - HN LYS+ 78 16.15 +/- 1.96 0.003% * 0.1825% (0.41 0.02 0.02) = 0.000% HB THR 46 - HN LYS+ 78 23.59 +/- 2.08 0.000% * 0.1528% (0.35 0.02 0.02) = 0.000% HA LYS+ 55 - HN LYS+ 78 30.86 +/- 3.61 0.000% * 0.1528% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 301 (1.62, 7.59, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.915, support = 4.16, residual support = 36.4: * HG3 LYS+ 78 - HN LYS+ 78 4.50 +/- 0.24 95.548% * 97.0404% (0.91 4.17 36.44) = 99.981% kept HB ILE 100 - HN LYS+ 78 11.09 +/- 2.81 2.811% * 0.4339% (0.85 0.02 0.02) = 0.013% HG12 ILE 101 - HN LYS+ 78 10.69 +/- 1.65 0.900% * 0.4339% (0.85 0.02 0.02) = 0.004% HB3 ARG+ 22 - HN LYS+ 78 17.44 +/- 4.87 0.509% * 0.0725% (0.14 0.02 0.02) = 0.000% HB2 LEU 67 - HN LYS+ 78 15.39 +/- 1.78 0.077% * 0.4339% (0.85 0.02 0.02) = 0.000% HB3 LEU 17 - HN LYS+ 78 15.83 +/- 1.97 0.068% * 0.2661% (0.52 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 78 20.78 +/- 4.10 0.025% * 0.4078% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN LYS+ 78 19.46 +/- 3.02 0.028% * 0.3593% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN LYS+ 78 19.26 +/- 2.57 0.024% * 0.3414% (0.67 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 78 21.56 +/- 2.70 0.011% * 0.2108% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 302 (2.15, 7.59, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.852, support = 5.13, residual support = 36.4: * O HB3 LYS+ 78 - HN LYS+ 78 3.00 +/- 0.42 93.168% * 98.2859% (0.85 5.13 36.44) = 99.988% kept HB2 ASP- 82 - HN LYS+ 78 6.20 +/- 1.36 4.659% * 0.1280% (0.28 0.02 3.11) = 0.007% HB3 GLU- 75 - HN LYS+ 78 7.67 +/- 1.49 1.709% * 0.2450% (0.55 0.02 0.02) = 0.005% HG2 PRO 104 - HN LYS+ 78 12.24 +/- 2.91 0.197% * 0.3321% (0.74 0.02 0.02) = 0.001% HG3 GLN 102 - HN LYS+ 78 10.50 +/- 1.83 0.084% * 0.2849% (0.63 0.02 0.02) = 0.000% HG2 GLN 102 - HN LYS+ 78 9.97 +/- 2.01 0.140% * 0.1415% (0.31 0.02 0.02) = 0.000% HB3 PRO 104 - HN LYS+ 78 13.57 +/- 2.61 0.039% * 0.0726% (0.16 0.02 0.02) = 0.000% HB VAL 47 - HN LYS+ 78 22.14 +/- 2.84 0.001% * 0.2019% (0.45 0.02 0.02) = 0.000% HB2 ASP- 28 - HN LYS+ 78 25.34 +/- 3.89 0.001% * 0.2019% (0.45 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 78 23.31 +/- 3.36 0.001% * 0.1062% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.37, 7.59, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.905, support = 4.87, residual support = 36.4: * HG2 LYS+ 78 - HN LYS+ 78 4.45 +/- 0.52 96.943% * 98.0288% (0.90 4.87 36.44) = 99.993% kept HG LEU 74 - HN LYS+ 78 8.84 +/- 1.25 2.560% * 0.2099% (0.47 0.02 0.02) = 0.006% HG3 ARG+ 22 - HN LYS+ 78 19.28 +/- 4.79 0.136% * 0.2659% (0.60 0.02 0.02) = 0.000% QB ALA 91 - HN LYS+ 78 16.80 +/- 2.94 0.097% * 0.3433% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN LYS+ 78 18.64 +/- 3.60 0.072% * 0.3686% (0.83 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 78 16.69 +/- 2.18 0.054% * 0.2493% (0.56 0.02 0.02) = 0.000% QG2 THR 39 - HN LYS+ 78 18.98 +/- 2.37 0.028% * 0.3565% (0.80 0.02 0.02) = 0.000% HB2 LEU 17 - HN LYS+ 78 15.55 +/- 1.83 0.080% * 0.0634% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 78 21.03 +/- 3.77 0.029% * 0.1143% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 304 (6.73, 7.59, 122.90 ppm): 2 chemical-shift based assignments, quality = 0.828, support = 0.9, residual support = 2.7: * QE TYR 83 - HN LYS+ 78 4.16 +/- 1.19 99.993% * 98.7135% (0.83 0.90 2.70) = 100.000% kept HZ3 TRP 51 - HN LYS+ 78 24.21 +/- 3.69 0.007% * 1.2865% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 305 (4.76, 8.28, 122.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 306 (4.27, 8.28, 122.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 307 (4.31, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 308 (4.75, 8.31, 122.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 309 (8.22, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 310 (1.80, 8.22, 123.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 311 (8.93, 8.94, 123.00 ppm): 1 diagonal assignment: * HN PHE 21 - HN PHE 21 (0.92) kept Peak 312 (4.70, 8.94, 123.00 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 2.72, residual support = 2.71: * HA2 GLY 30 - HN PHE 21 3.60 +/- 0.50 97.570% * 98.3328% (0.76 2.72 2.71) = 99.989% kept HA PRO 31 - HN PHE 21 6.94 +/- 0.44 2.379% * 0.4245% (0.45 0.02 0.02) = 0.011% HA THR 61 - HN PHE 21 14.62 +/- 2.06 0.048% * 0.4981% (0.53 0.02 0.02) = 0.000% HA ASN 89 - HN PHE 21 24.29 +/- 3.11 0.003% * 0.3554% (0.37 0.02 0.02) = 0.000% HA ASN 119 - HN PHE 21 24.85 +/- 2.34 0.001% * 0.3892% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 313 (1.35, 8.94, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.447, support = 3.73, residual support = 14.2: HB3 LYS+ 20 - HN PHE 21 4.06 +/- 0.38 86.269% * 95.7234% (0.45 3.73 14.18) = 99.858% kept HG13 ILE 19 - HN PHE 21 6.28 +/- 0.58 8.333% * 0.8748% (0.76 0.02 0.84) = 0.088% HG3 ARG+ 22 - HN PHE 21 7.00 +/- 0.78 5.154% * 0.8312% (0.73 0.02 7.55) = 0.052% HB2 LEU 17 - HN PHE 21 12.58 +/- 0.60 0.112% * 1.1220% (0.98 0.02 0.02) = 0.002% HG LEU 74 - HN PHE 21 13.66 +/- 1.37 0.088% * 0.6696% (0.58 0.02 0.02) = 0.001% QB ALA 91 - HN PHE 21 19.10 +/- 1.85 0.010% * 0.6023% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN PHE 21 18.73 +/- 4.43 0.034% * 0.1766% (0.15 0.02 0.02) = 0.000% Reference assignment not found: HG3 LYS+ 20 - HN PHE 21 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 314 (9.29, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.763, support = 2.63, residual support = 40.9: * T HN ILE 29 - HN PHE 21 3.86 +/- 0.38 93.928% * 99.0153% (0.76 2.63 40.90) = 99.936% kept HN LEU 23 - HN PHE 21 6.27 +/- 0.39 6.072% * 0.9847% (1.00 0.02 0.02) = 0.064% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 315 (2.74, 8.94, 123.00 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.83, residual support = 20.7: * O HB3 PHE 21 - HN PHE 21 3.02 +/- 0.31 93.388% * 98.0434% (1.00 2.83 20.73) = 99.954% kept HE3 LYS+ 20 - HN PHE 21 5.20 +/- 0.79 6.591% * 0.6399% (0.92 0.02 14.18) = 0.046% HA1 GLY 58 - HN PHE 21 13.10 +/- 0.79 0.017% * 0.6609% (0.95 0.02 0.02) = 0.000% HB3 ASP- 115 - HN PHE 21 18.80 +/- 1.96 0.004% * 0.6558% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 316 (6.89, 8.94, 123.00 ppm): 2 chemical-shift based assignments, quality = 0.979, support = 4.37, residual support = 20.7: * QD PHE 21 - HN PHE 21 3.96 +/- 0.55 99.996% * 99.5966% (0.98 4.37 20.73) = 100.000% kept HD21 ASN 119 - HN PHE 21 25.21 +/- 3.31 0.004% * 0.4034% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 317 (0.98, 8.94, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.0904, support = 0.0103, residual support = 0.0103: QG2 VAL 99 - HN PHE 21 8.35 +/- 1.80 51.202% * 15.8944% (0.17 0.02 0.02) = 51.671% kept QG1 VAL 99 - HN PHE 21 8.50 +/- 1.61 46.081% * 12.2827% (0.14 0.02 0.02) = 35.936% HG LEU 74 - HN PHE 21 13.66 +/- 1.37 2.718% * 71.8229% (0.79 0.02 0.02) = 12.393% Distance limit 5.50 A violated in 18 structures by 2.91 A, eliminated. Peak unassigned. Peak 318 (5.26, 8.94, 123.00 ppm): 1 chemical-shift based assignment, quality = 0.922, support = 2.57, residual support = 20.7: * O HA PHE 21 - HN PHE 21 2.93 +/- 0.01 100.000% *100.0000% (0.92 2.57 20.73) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 319 (1.80, 8.20, 122.83 ppm): 13 chemical-shift based assignments, quality = 0.142, support = 3.23, residual support = 9.82: O HB3 PRO 116 - HN LYS+ 117 2.98 +/- 0.78 45.066% * 93.5023% (0.14 3.26 9.91) = 99.082% kept O HB3 LYS+ 117 - HN LYS+ 117 3.22 +/- 0.53 25.604% * 0.7489% (0.19 0.02 12.95) = 0.451% * O HB2 LYS+ 117 - HN LYS+ 117 3.22 +/- 0.40 25.435% * 0.7489% (0.19 0.02 12.95) = 0.448% HD3 LYS+ 117 - HN LYS+ 117 5.11 +/- 0.77 3.855% * 0.2087% (0.05 0.02 12.95) = 0.019% HB3 LYS+ 113 - HN LYS+ 117 11.45 +/- 1.01 0.016% * 0.7489% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 117 17.62 +/- 3.69 0.013% * 0.7506% (0.19 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 16.46 +/- 3.05 0.005% * 0.4249% (0.11 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 13.26 +/- 1.13 0.006% * 0.2560% (0.06 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 25.01 +/- 1.69 0.000% * 0.6010% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 28.05 +/- 1.35 0.000% * 0.7244% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 117 27.27 +/- 2.69 0.000% * 0.3365% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 34.37 +/- 2.59 0.000% * 0.6929% (0.17 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 36.58 +/- 2.63 0.000% * 0.2560% (0.06 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 320 (8.21, 8.20, 122.83 ppm): 1 diagonal assignment: * HN LYS+ 117 - HN LYS+ 117 (0.17) kept Peak 321 (0.86, 8.20, 122.83 ppm): 12 chemical-shift based assignments, quality = 0.0787, support = 1.07, residual support = 6.52: HG3 LYS+ 117 - HN LYS+ 117 4.46 +/- 0.47 33.423% * 53.1130% (0.16 2.13 12.95) = 50.367% kept * HG2 LYS+ 117 - HN LYS+ 117 4.32 +/- 0.57 39.708% * 43.6789% (0.13 2.13 12.95) = 49.210% QD1 LEU 90 - HN LYS+ 117 5.06 +/- 1.31 25.862% * 0.5642% (0.18 0.02 0.02) = 0.414% QG2 VAL 122 - HN LYS+ 117 10.45 +/- 1.88 0.652% * 0.3858% (0.12 0.02 0.02) = 0.007% QG1 VAL 122 - HN LYS+ 117 10.65 +/- 1.52 0.298% * 0.1180% (0.04 0.02 0.02) = 0.001% QG2 ILE 100 - HN LYS+ 117 18.36 +/- 2.63 0.012% * 0.5506% (0.17 0.02 0.02) = 0.000% QG2 VAL 125 - HN LYS+ 117 16.55 +/- 2.48 0.029% * 0.2034% (0.06 0.02 0.02) = 0.000% HB ILE 101 - HN LYS+ 117 19.23 +/- 2.41 0.006% * 0.5642% (0.18 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 117 21.76 +/- 2.29 0.004% * 0.2238% (0.07 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 117 21.81 +/- 1.84 0.003% * 0.2652% (0.08 0.02 0.02) = 0.000% QG2 VAL 47 - HN LYS+ 117 22.95 +/- 1.55 0.002% * 0.1841% (0.06 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 117 22.83 +/- 1.63 0.002% * 0.1487% (0.05 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 322 (1.75, 8.36, 122.79 ppm): 6 chemical-shift based assignments, quality = 0.681, support = 0.0148, residual support = 0.0148: HB VAL 94 - HN LYS+ 108 15.61 +/- 1.51 58.808% * 30.2057% (0.92 0.02 0.02) = 73.759% kept HB2 ARG+ 84 - HN LYS+ 108 20.76 +/- 2.65 12.590% * 27.3313% (0.84 0.02 0.02) = 14.288% HB3 GLU- 18 - HN LYS+ 108 18.03 +/- 1.87 25.694% * 10.0994% (0.31 0.02 0.02) = 10.775% HB3 GLU- 50 - HN LYS+ 108 34.37 +/- 5.81 0.913% * 17.2155% (0.53 0.02 0.02) = 0.653% HB ILE 48 - HN LYS+ 108 30.85 +/- 4.46 1.482% * 5.0488% (0.15 0.02 0.02) = 0.311% HB3 ARG+ 53 - HN LYS+ 108 36.63 +/- 4.92 0.512% * 10.0994% (0.31 0.02 0.02) = 0.215% Distance limit 5.50 A violated in 20 structures by 10.11 A, eliminated. Peak unassigned. Peak 323 (4.25, 8.36, 122.79 ppm): 17 chemical-shift based assignments, quality = 1.0, support = 4.23, residual support = 24.4: * O HA LYS+ 108 - HN LYS+ 108 2.59 +/- 0.30 99.404% * 96.7556% (1.00 4.23 24.41) = 99.999% kept HA LYS+ 110 - HN LYS+ 108 7.27 +/- 1.08 0.582% * 0.1019% (0.22 0.02 0.02) = 0.001% HA2 GLY 114 - HN LYS+ 108 15.72 +/- 2.03 0.004% * 0.4106% (0.90 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 108 18.11 +/- 2.50 0.003% * 0.2592% (0.57 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 108 17.68 +/- 2.06 0.002% * 0.2592% (0.57 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 108 18.46 +/- 2.94 0.002% * 0.0802% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 108 18.56 +/- 2.10 0.001% * 0.0906% (0.20 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 108 20.00 +/- 2.30 0.001% * 0.1273% (0.28 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 108 33.98 +/- 5.76 0.000% * 0.4568% (1.00 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 108 29.28 +/- 4.10 0.000% * 0.1141% (0.25 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 108 27.61 +/- 2.95 0.000% * 0.1141% (0.25 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 108 33.58 +/- 4.10 0.000% * 0.2777% (0.61 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 108 35.37 +/- 4.58 0.000% * 0.3666% (0.80 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 108 33.87 +/- 5.65 0.000% * 0.0906% (0.20 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 108 38.57 +/- 5.05 0.000% * 0.3145% (0.69 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 108 33.60 +/- 4.08 0.000% * 0.0906% (0.20 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 108 38.65 +/- 4.84 0.000% * 0.0906% (0.20 0.02 0.02) = 0.000% Distance limit 5.22 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.74, 8.36, 122.79 ppm): 4 chemical-shift based assignments, quality = 0.521, support = 0.0152, residual support = 0.0152: HA MET 118 - HN LYS+ 108 15.48 +/- 4.32 70.535% * 31.1013% (0.69 0.02 0.02) = 75.876% kept HA VAL 40 - HN LYS+ 108 24.33 +/- 4.68 12.567% * 27.4620% (0.61 0.02 0.02) = 11.937% HA PRO 31 - HN LYS+ 108 24.38 +/- 3.97 8.616% * 27.4620% (0.61 0.02 0.02) = 8.184% HA2 GLY 30 - HN LYS+ 108 23.72 +/- 3.38 8.281% * 13.9747% (0.31 0.02 0.02) = 4.003% Distance limit 5.50 A violated in 19 structures by 10.01 A, eliminated. Peak unassigned. Peak 325 (1.42, 8.36, 122.79 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.58, residual support = 24.4: * HG3 LYS+ 108 - HN LYS+ 108 3.98 +/- 0.77 99.828% * 95.1030% (1.00 2.58 24.41) = 99.999% kept HD3 LYS+ 113 - HN LYS+ 108 16.37 +/- 2.18 0.051% * 0.6387% (0.87 0.02 0.02) = 0.000% QG2 THR 38 - HN LYS+ 108 22.07 +/- 4.68 0.041% * 0.5627% (0.76 0.02 0.02) = 0.000% QB ALA 37 - HN LYS+ 108 24.56 +/- 6.03 0.022% * 0.5627% (0.76 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 108 18.30 +/- 2.23 0.026% * 0.2776% (0.38 0.02 0.02) = 0.000% HG LEU 90 - HN LYS+ 108 21.15 +/- 3.55 0.012% * 0.3874% (0.53 0.02 0.02) = 0.000% QB ALA 42 - HN LYS+ 108 24.56 +/- 3.79 0.009% * 0.5058% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN LYS+ 108 27.15 +/- 3.44 0.004% * 0.7363% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 108 24.12 +/- 3.72 0.008% * 0.1639% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN LYS+ 108 33.86 +/- 6.19 0.001% * 0.4466% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN LYS+ 108 38.38 +/- 5.01 0.000% * 0.6150% (0.84 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 326 (8.34, 8.36, 122.79 ppm): 1 diagonal assignment: * HN LYS+ 108 - HN LYS+ 108 (0.61) kept Peak 327 (2.00, 8.36, 122.79 ppm): 13 chemical-shift based assignments, quality = 0.447, support = 2.21, residual support = 24.3: * O HB2 LYS+ 108 - HN LYS+ 108 3.03 +/- 0.56 55.682% * 86.3971% (0.45 2.21 24.41) = 99.662% kept HB3 GLU- 107 - HN LYS+ 108 3.28 +/- 0.86 43.519% * 0.3446% (0.20 0.02 4.20) = 0.311% HB VAL 105 - HN LYS+ 108 7.84 +/- 1.24 0.724% * 1.7066% (0.98 0.02 0.02) = 0.026% HB3 PRO 112 - HN LYS+ 108 12.41 +/- 1.40 0.021% * 1.2643% (0.73 0.02 0.02) = 0.001% HB2 PRO 112 - HN LYS+ 108 12.67 +/- 1.35 0.022% * 1.1263% (0.65 0.02 0.02) = 0.001% HG2 PRO 116 - HN LYS+ 108 17.89 +/- 3.77 0.016% * 1.3306% (0.76 0.02 0.02) = 0.000% HG2 PRO 86 - HN LYS+ 108 17.79 +/- 2.37 0.005% * 1.7411% (1.00 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LYS+ 108 18.74 +/- 2.13 0.004% * 1.6470% (0.95 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 108 23.89 +/- 4.02 0.002% * 0.9160% (0.53 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 108 16.36 +/- 2.24 0.003% * 0.5115% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 108 25.73 +/- 3.44 0.001% * 0.9160% (0.53 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 108 29.07 +/- 4.19 0.000% * 1.5615% (0.90 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 108 30.94 +/- 3.96 0.000% * 0.5374% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 328 (3.99, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 329 (3.06, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 330 (0.82, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 331 (3.18, 8.43, 122.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 332 (8.10, 8.11, 122.55 ppm): 2 diagonal assignments: * HN VAL 122 - HN VAL 122 (0.73) kept HN CYS 121 - HN CYS 121 (0.19) Peak 333 (1.95, 8.11, 122.55 ppm): 22 chemical-shift based assignments, quality = 0.704, support = 3.08, residual support = 32.1: * O HB VAL 122 - HN VAL 122 2.58 +/- 0.42 91.360% * 93.7575% (0.70 3.08 32.06) = 99.973% kept HG2 PRO 112 - HN VAL 122 7.31 +/- 2.15 3.416% * 0.2830% (0.33 0.02 0.02) = 0.011% HG3 PRO 104 - HN VAL 122 6.41 +/- 1.40 2.650% * 0.3072% (0.36 0.02 0.20) = 0.010% HB VAL 122 - HN CYS 121 6.05 +/- 0.70 0.688% * 0.2830% (0.33 0.02 15.12) = 0.002% HG2 PRO 112 - HN CYS 121 8.00 +/- 2.26 1.002% * 0.1315% (0.15 0.02 0.02) = 0.002% HB3 GLU- 109 - HN CYS 121 11.62 +/- 3.13 0.214% * 0.2774% (0.32 0.02 0.02) = 0.001% HG3 PRO 104 - HN CYS 121 8.16 +/- 1.72 0.386% * 0.1427% (0.17 0.02 0.02) = 0.001% HG3 PRO 116 - HN VAL 122 11.73 +/- 2.28 0.057% * 0.6298% (0.73 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 122 11.17 +/- 2.81 0.058% * 0.5971% (0.69 0.02 0.02) = 0.000% HG3 PRO 116 - HN CYS 121 10.45 +/- 1.52 0.073% * 0.2926% (0.34 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 122 11.77 +/- 1.91 0.031% * 0.2369% (0.27 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 14.04 +/- 3.43 0.013% * 0.4336% (0.50 0.02 0.02) = 0.000% HB2 PRO 116 - HN CYS 121 10.37 +/- 1.55 0.043% * 0.1101% (0.13 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 16.28 +/- 3.82 0.005% * 0.2014% (0.23 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 122 18.20 +/- 3.81 0.002% * 0.3573% (0.41 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 22.06 +/- 1.64 0.000% * 0.5661% (0.65 0.02 0.02) = 0.000% HB VAL 73 - HN CYS 121 20.46 +/- 3.81 0.001% * 0.1660% (0.19 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 23.36 +/- 1.34 0.000% * 0.2630% (0.30 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 24.67 +/- 2.06 0.000% * 0.1105% (0.13 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 25.71 +/- 1.64 0.000% * 0.0514% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 38.22 +/- 2.61 0.000% * 0.5475% (0.63 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 39.57 +/- 2.19 0.000% * 0.2544% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 334 (0.88, 8.11, 122.55 ppm): 30 chemical-shift based assignments, quality = 0.456, support = 1.95, residual support = 20.8: * QG1 VAL 122 - HN VAL 122 2.60 +/- 0.71 59.924% * 50.8716% (0.70 3.01 32.06) = 64.798% kept QG2 VAL 122 - HN VAL 122 3.08 +/- 0.75 36.803% * 44.9857% (0.61 3.08 32.06) = 35.192% QG2 VAL 122 - HN CYS 121 5.64 +/- 1.00 1.704% * 0.1358% (0.28 0.02 15.12) = 0.005% QG2 VAL 105 - HN VAL 122 6.07 +/- 1.65 0.758% * 0.1703% (0.36 0.02 0.02) = 0.003% QG1 VAL 122 - HN CYS 121 5.67 +/- 0.76 0.414% * 0.1569% (0.33 0.02 15.12) = 0.001% QG2 VAL 105 - HN CYS 121 7.09 +/- 1.94 0.275% * 0.0791% (0.17 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 122 9.89 +/- 1.18 0.015% * 0.3491% (0.73 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 122 13.75 +/- 2.91 0.026% * 0.1194% (0.25 0.02 0.02) = 0.000% QD1 LEU 90 - HN CYS 121 11.27 +/- 1.58 0.023% * 0.0791% (0.17 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 122 13.05 +/- 2.77 0.019% * 0.0613% (0.13 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 122 13.31 +/- 1.96 0.003% * 0.3035% (0.63 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 122 12.72 +/- 1.71 0.006% * 0.1703% (0.36 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 122 13.59 +/- 2.36 0.004% * 0.1841% (0.38 0.02 0.02) = 0.000% QG2 VAL 125 - HN CYS 121 11.80 +/- 1.14 0.004% * 0.1622% (0.34 0.02 0.02) = 0.000% QG1 VAL 80 - HN CYS 121 14.09 +/- 3.11 0.005% * 0.1410% (0.29 0.02 0.02) = 0.000% QG2 VAL 87 - HN CYS 121 13.09 +/- 2.34 0.005% * 0.0555% (0.12 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 16.26 +/- 2.41 0.001% * 0.1777% (0.37 0.02 0.02) = 0.000% QG2 ILE 100 - HN CYS 121 15.42 +/- 2.85 0.002% * 0.0855% (0.18 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 122 18.54 +/- 1.81 0.000% * 0.3468% (0.72 0.02 0.02) = 0.000% HB ILE 101 - HN CYS 121 15.19 +/- 2.99 0.004% * 0.0285% (0.06 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 18.39 +/- 2.75 0.001% * 0.0826% (0.17 0.02 0.02) = 0.000% QG1 VAL 40 - HN CYS 121 19.96 +/- 2.19 0.000% * 0.1611% (0.34 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 122 22.09 +/- 1.80 0.000% * 0.3499% (0.73 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 122 19.51 +/- 1.71 0.000% * 0.1313% (0.27 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 122 19.54 +/- 1.75 0.000% * 0.1080% (0.23 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 122 21.96 +/- 1.61 0.000% * 0.1569% (0.33 0.02 0.02) = 0.000% QG2 VAL 47 - HN CYS 121 23.06 +/- 1.61 0.000% * 0.1626% (0.34 0.02 0.02) = 0.000% QD1 LEU 67 - HN CYS 121 21.12 +/- 1.90 0.000% * 0.0610% (0.13 0.02 0.02) = 0.000% HG13 ILE 68 - HN CYS 121 20.94 +/- 1.67 0.000% * 0.0502% (0.10 0.02 0.02) = 0.000% QG1 VAL 47 - HN CYS 121 22.85 +/- 1.73 0.000% * 0.0729% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 335 (3.93, 8.11, 122.55 ppm): 20 chemical-shift based assignments, quality = 0.478, support = 1.98, residual support = 21.0: O HA VAL 122 - HN VAL 122 2.86 +/- 0.03 45.446% * 49.4714% (0.73 3.02 32.06) = 65.446% kept * HB3 CYS 121 - HN VAL 122 3.53 +/- 0.77 24.679% * 47.9477% (0.72 2.99 15.12) = 34.446% O HB3 CYS 121 - HN CYS 121 3.49 +/- 0.57 20.874% * 0.1492% (0.33 0.02 3.98) = 0.091% HA VAL 122 - HN CYS 121 5.09 +/- 0.47 1.892% * 0.1522% (0.34 0.02 15.12) = 0.008% HA ALA 93 - HN VAL 122 7.42 +/- 3.20 2.985% * 0.0574% (0.13 0.02 0.02) = 0.005% HA ALA 93 - HN CYS 121 6.73 +/- 2.56 3.880% * 0.0267% (0.06 0.02 0.02) = 0.003% HB2 SER 77 - HN VAL 122 17.34 +/- 4.77 0.116% * 0.0911% (0.20 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 11.92 +/- 2.12 0.016% * 0.2842% (0.63 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 122 17.41 +/- 4.66 0.018% * 0.2412% (0.54 0.02 0.02) = 0.000% HB3 SER 77 - HN CYS 121 19.20 +/- 4.93 0.026% * 0.1121% (0.25 0.02 0.02) = 0.000% HA1 GLY 114 - HN VAL 122 12.57 +/- 1.89 0.009% * 0.2120% (0.47 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 19.25 +/- 4.96 0.037% * 0.0423% (0.09 0.02 0.02) = 0.000% HA1 GLY 114 - HN CYS 121 11.88 +/- 1.60 0.012% * 0.0985% (0.22 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 12.82 +/- 1.67 0.007% * 0.1321% (0.29 0.02 0.02) = 0.000% HA LEU 74 - HN VAL 122 18.24 +/- 3.19 0.001% * 0.3025% (0.67 0.02 0.02) = 0.000% HA LEU 74 - HN CYS 121 20.44 +/- 3.26 0.001% * 0.1405% (0.31 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 25.16 +/- 1.68 0.000% * 0.3009% (0.67 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 26.60 +/- 1.57 0.000% * 0.1398% (0.31 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 30.12 +/- 2.10 0.000% * 0.0671% (0.15 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 31.29 +/- 1.68 0.000% * 0.0312% (0.07 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 336 (2.36, 8.11, 122.55 ppm): 10 chemical-shift based assignments, quality = 0.527, support = 2.85, residual support = 11.5: * HB2 CYS 121 - HN VAL 122 3.66 +/- 0.82 39.985% * 81.7203% (0.69 3.74 15.12) = 76.323% kept O HB2 CYS 121 - HN CYS 121 3.36 +/- 0.50 59.340% * 17.0819% (0.32 1.68 3.98) = 23.676% HB2 LYS+ 78 - HN CYS 121 16.99 +/- 5.53 0.471% * 0.0478% (0.08 0.02 0.02) = 0.001% HB2 LYS+ 78 - HN VAL 122 15.45 +/- 5.23 0.177% * 0.1029% (0.16 0.02 0.02) = 0.000% HB2 TYR 83 - HN VAL 122 14.01 +/- 1.87 0.014% * 0.0713% (0.11 0.02 0.02) = 0.000% HB2 TYR 83 - HN CYS 121 15.16 +/- 2.51 0.012% * 0.0331% (0.05 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 31.15 +/- 3.03 0.000% * 0.2903% (0.46 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 34.52 +/- 3.07 0.000% * 0.3533% (0.56 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 32.70 +/- 2.23 0.000% * 0.1349% (0.21 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 35.59 +/- 3.28 0.000% * 0.1641% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 337 (2.18, 8.11, 122.55 ppm): 22 chemical-shift based assignments, quality = 0.483, support = 0.48, residual support = 0.178: HG2 PRO 104 - HN VAL 122 6.77 +/- 1.45 27.085% * 70.5548% (0.53 0.53 0.20) = 91.178% kept HB3 PRO 104 - HN VAL 122 6.19 +/- 1.00 38.213% * 3.4068% (0.67 0.02 0.20) = 6.211% HB3 PRO 104 - HN CYS 121 7.90 +/- 1.79 14.071% * 1.5829% (0.31 0.02 0.02) = 1.063% HG2 PRO 104 - HN CYS 121 8.45 +/- 1.72 8.157% * 1.2452% (0.25 0.02 0.02) = 0.485% HG2 GLN 102 - HN VAL 122 12.40 +/- 2.48 2.126% * 3.6906% (0.73 0.02 0.02) = 0.374% HB2 ASP- 82 - HN VAL 122 13.91 +/- 4.85 1.825% * 3.6824% (0.73 0.02 0.02) = 0.321% HB2 ASP- 82 - HN CYS 121 15.09 +/- 5.08 1.639% * 1.7110% (0.34 0.02 0.02) = 0.134% HB3 LYS+ 78 - HN VAL 122 15.90 +/- 5.84 2.298% * 0.6463% (0.13 0.02 0.02) = 0.071% HG2 GLN 102 - HN CYS 121 14.64 +/- 3.06 0.504% * 1.7148% (0.34 0.02 0.02) = 0.041% HB3 LYS+ 78 - HN CYS 121 17.59 +/- 5.98 2.086% * 0.3003% (0.06 0.02 0.02) = 0.030% HB3 GLU- 75 - HN VAL 122 14.07 +/- 2.97 0.456% * 1.3683% (0.27 0.02 0.02) = 0.030% HB2 LYS+ 113 - HN VAL 122 13.33 +/- 2.09 0.493% * 0.9202% (0.18 0.02 0.02) = 0.022% HB VAL 99 - HN VAL 122 16.78 +/- 2.50 0.094% * 2.3874% (0.47 0.02 0.02) = 0.011% HB2 LYS+ 113 - HN CYS 121 13.42 +/- 2.06 0.508% * 0.4276% (0.08 0.02 0.02) = 0.010% HG2 MET 126 - HN VAL 122 15.26 +/- 1.24 0.123% * 1.5172% (0.30 0.02 0.02) = 0.009% HB3 GLU- 75 - HN CYS 121 16.31 +/- 3.33 0.210% * 0.6358% (0.13 0.02 0.02) = 0.006% HB VAL 99 - HN CYS 121 18.64 +/- 2.56 0.047% * 1.1093% (0.22 0.02 0.02) = 0.002% HG2 MET 126 - HN CYS 121 17.43 +/- 1.81 0.061% * 0.7050% (0.14 0.02 0.02) = 0.002% HA1 GLY 58 - HN VAL 122 31.15 +/- 3.03 0.002% * 1.0652% (0.21 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 32.70 +/- 2.23 0.001% * 0.4949% (0.10 0.02 0.02) = 0.000% HG3 GLU- 54 - HN VAL 122 37.82 +/- 3.04 0.001% * 0.5694% (0.11 0.02 0.02) = 0.000% HG3 GLU- 54 - HN CYS 121 39.00 +/- 2.27 0.000% * 0.2646% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 1.38 A, eliminated. Peak unassigned. Peak 338 (4.42, 8.11, 122.55 ppm): 14 chemical-shift based assignments, quality = 0.611, support = 3.09, residual support = 12.7: * O HA CYS 121 - HN VAL 122 2.53 +/- 0.36 50.635% * 81.2933% (0.73 3.69 15.12) = 83.770% kept O HA CYS 121 - HN CYS 121 2.53 +/- 0.31 48.922% * 16.2994% (0.34 1.59 3.98) = 16.228% HA LYS+ 111 - HN VAL 122 8.08 +/- 1.91 0.175% * 0.3199% (0.53 0.02 0.02) = 0.001% HA THR 95 - HN VAL 122 8.52 +/- 1.81 0.151% * 0.1225% (0.20 0.02 0.02) = 0.000% HA LYS+ 111 - HN CYS 121 8.94 +/- 1.97 0.063% * 0.1486% (0.25 0.02 0.02) = 0.000% HA THR 95 - HN CYS 121 9.37 +/- 1.57 0.037% * 0.0569% (0.09 0.02 0.02) = 0.000% HA SER 88 - HN VAL 122 16.96 +/- 3.48 0.011% * 0.0771% (0.13 0.02 0.02) = 0.000% HA SER 88 - HN CYS 121 15.85 +/- 2.76 0.005% * 0.0358% (0.06 0.02 0.02) = 0.000% HA LYS+ 66 - HN VAL 122 22.41 +/- 2.29 0.000% * 0.4395% (0.73 0.02 0.02) = 0.000% HA LYS+ 66 - HN CYS 121 24.29 +/- 2.23 0.000% * 0.2042% (0.34 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 29.07 +/- 3.59 0.000% * 0.3821% (0.63 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 29.51 +/- 3.41 0.000% * 0.3026% (0.50 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 30.09 +/- 3.00 0.000% * 0.1775% (0.29 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 30.67 +/- 2.86 0.000% * 0.1406% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 339 (1.18, 8.11, 122.55 ppm): 12 chemical-shift based assignments, quality = 0.528, support = 0.0153, residual support = 0.0153: QG2 THR 106 - HN VAL 122 7.68 +/- 2.41 62.799% * 12.3185% (0.69 0.02 0.02) = 76.486% kept QG2 THR 106 - HN CYS 121 8.82 +/- 2.46 31.705% * 5.7236% (0.32 0.02 0.02) = 17.942% HG LEU 74 - HN VAL 122 16.26 +/- 2.41 2.098% * 12.6881% (0.71 0.02 0.02) = 2.633% HB2 LEU 74 - HN VAL 122 18.15 +/- 2.75 0.985% * 12.9070% (0.72 0.02 0.02) = 1.257% HG LEU 74 - HN CYS 121 18.39 +/- 2.75 0.921% * 5.8953% (0.33 0.02 0.02) = 0.537% HB3 LYS+ 66 - HN VAL 122 22.77 +/- 2.51 0.268% * 12.9934% (0.73 0.02 0.02) = 0.345% HB ILE 68 - HN VAL 122 21.14 +/- 1.72 0.366% * 8.9451% (0.50 0.02 0.02) = 0.324% HB2 LEU 74 - HN CYS 121 20.29 +/- 3.10 0.442% * 5.9971% (0.34 0.02 0.02) = 0.262% HB3 LYS+ 66 - HN CYS 121 24.52 +/- 2.45 0.156% * 6.0372% (0.34 0.02 0.02) = 0.093% HB ILE 68 - HN CYS 121 22.67 +/- 1.75 0.201% * 4.1562% (0.23 0.02 0.02) = 0.083% HG3 PRO 59 - HN VAL 122 34.21 +/- 4.09 0.037% * 8.4242% (0.47 0.02 0.02) = 0.031% HG3 PRO 59 - HN CYS 121 35.86 +/- 3.80 0.022% * 3.9142% (0.22 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 14 structures by 2.49 A, eliminated. Peak unassigned. Peak 340 (8.18, 8.18, 122.72 ppm): 1 diagonal assignment: * HN LYS+ 117 - HN LYS+ 117 (0.09) kept Peak 341 (0.87, 8.18, 122.72 ppm): 12 chemical-shift based assignments, quality = 0.0501, support = 1.17, residual support = 7.11: * HG3 LYS+ 117 - HN LYS+ 117 4.46 +/- 0.47 33.411% * 54.3589% (0.09 2.13 12.95) = 54.934% kept HG2 LYS+ 117 - HN LYS+ 117 4.32 +/- 0.57 39.694% * 36.7632% (0.06 2.13 12.95) = 44.139% QD1 LEU 90 - HN LYS+ 117 5.06 +/- 1.31 25.856% * 1.1449% (0.20 0.02 0.02) = 0.895% QG2 VAL 122 - HN LYS+ 117 10.45 +/- 1.88 0.652% * 1.2156% (0.22 0.02 0.02) = 0.024% QG1 VAL 122 - HN LYS+ 117 10.65 +/- 1.52 0.298% * 0.7021% (0.13 0.02 0.02) = 0.006% QG2 VAL 125 - HN LYS+ 117 16.55 +/- 2.48 0.029% * 0.9478% (0.17 0.02 0.02) = 0.001% QG1 VAL 80 - HN LYS+ 117 14.51 +/- 1.49 0.034% * 0.5099% (0.09 0.02 0.02) = 0.001% QG2 ILE 100 - HN LYS+ 117 18.36 +/- 2.63 0.012% * 1.1732% (0.21 0.02 0.02) = 0.000% HB ILE 101 - HN LYS+ 117 19.23 +/- 2.41 0.006% * 0.7021% (0.13 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 117 21.76 +/- 2.29 0.004% * 0.9931% (0.18 0.02 0.02) = 0.000% QG2 VAL 47 - HN LYS+ 117 22.95 +/- 1.55 0.002% * 0.9006% (0.16 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 117 21.81 +/- 1.84 0.003% * 0.5886% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.67, 8.11, 122.75 ppm): 14 chemical-shift based assignments, quality = 0.143, support = 0.998, residual support = 0.916: O HA LYS+ 120 - HN CYS 121 2.75 +/- 0.54 94.622% * 64.7556% (0.14 1.00 0.92) = 99.812% kept HA LYS+ 120 - HN VAL 122 6.08 +/- 0.82 1.307% * 3.8812% (0.43 0.02 0.02) = 0.083% HA ASN 119 - HN CYS 121 6.03 +/- 0.80 3.594% * 1.3691% (0.15 0.02 0.02) = 0.080% HA ASN 119 - HN VAL 122 8.86 +/- 1.00 0.231% * 4.1029% (0.45 0.02 0.02) = 0.015% HA ASN 89 - HN CYS 121 14.19 +/- 2.90 0.139% * 1.4409% (0.16 0.02 0.02) = 0.003% HA ASN 89 - HN VAL 122 15.62 +/- 3.26 0.042% * 4.3181% (0.48 0.02 0.02) = 0.003% HA TYR 83 - HN VAL 122 13.61 +/- 3.04 0.021% * 5.6377% (0.62 0.02 0.02) = 0.002% HA TYR 83 - HN CYS 121 14.59 +/- 2.88 0.041% * 1.8812% (0.21 0.02 0.02) = 0.001% HA LYS+ 20 - HN VAL 122 20.35 +/- 1.86 0.001% * 1.9274% (0.21 0.02 0.02) = 0.000% HA ASP- 36 - HN VAL 122 27.32 +/- 3.61 0.000% * 4.1029% (0.45 0.02 0.02) = 0.000% HA LYS+ 20 - HN CYS 121 21.12 +/- 1.39 0.001% * 0.6431% (0.07 0.02 0.02) = 0.000% HA THR 61 - HN VAL 122 29.77 +/- 3.48 0.000% * 3.4271% (0.38 0.02 0.02) = 0.000% HA ASP- 36 - HN CYS 121 28.49 +/- 4.24 0.000% * 1.3691% (0.15 0.02 0.02) = 0.000% HA THR 61 - HN CYS 121 31.53 +/- 3.18 0.000% * 1.1436% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 343 (8.10, 8.11, 122.75 ppm): 2 diagonal assignments: * HN VAL 122 - HN VAL 122 (0.62) kept HN CYS 121 - HN CYS 121 (0.12) Peak 344 (0.89, 8.11, 122.75 ppm): 28 chemical-shift based assignments, quality = 0.436, support = 2.11, residual support = 22.4: * QG1 VAL 122 - HN VAL 122 2.60 +/- 0.71 59.931% * 56.3645% (0.62 3.01 32.06) = 69.868% kept QG2 VAL 122 - HN VAL 122 3.08 +/- 0.75 36.817% * 39.5580% (0.43 3.08 32.06) = 30.123% QG2 VAL 105 - HN VAL 122 6.07 +/- 1.65 0.758% * 0.2420% (0.40 0.02 0.02) = 0.004% QG2 VAL 122 - HN CYS 121 5.64 +/- 1.00 1.706% * 0.0858% (0.14 0.02 15.12) = 0.003% QG1 VAL 122 - HN CYS 121 5.67 +/- 0.76 0.414% * 0.1248% (0.21 0.02 15.12) = 0.001% QG2 VAL 105 - HN CYS 121 7.09 +/- 1.94 0.275% * 0.0808% (0.13 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 122 9.89 +/- 1.18 0.015% * 0.3539% (0.59 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 122 13.75 +/- 2.91 0.026% * 0.1821% (0.30 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 122 13.31 +/- 1.96 0.003% * 0.3611% (0.60 0.02 0.02) = 0.000% QD1 LEU 90 - HN CYS 121 11.27 +/- 1.58 0.023% * 0.0426% (0.07 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 122 12.72 +/- 1.71 0.006% * 0.1276% (0.21 0.02 0.02) = 0.000% QG1 VAL 80 - HN CYS 121 14.09 +/- 3.11 0.005% * 0.1205% (0.20 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 122 13.59 +/- 2.36 0.004% * 0.1404% (0.23 0.02 0.02) = 0.000% QG2 VAL 125 - HN CYS 121 11.80 +/- 1.14 0.004% * 0.1181% (0.20 0.02 0.02) = 0.000% QG2 VAL 87 - HN CYS 121 13.09 +/- 2.34 0.005% * 0.0608% (0.10 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 16.26 +/- 2.41 0.001% * 0.1943% (0.32 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 122 18.54 +/- 1.81 0.000% * 0.3454% (0.58 0.02 0.02) = 0.000% QG2 ILE 100 - HN CYS 121 15.42 +/- 2.85 0.002% * 0.0469% (0.08 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 122 19.54 +/- 1.75 0.000% * 0.1677% (0.28 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 122 19.51 +/- 1.71 0.000% * 0.1968% (0.33 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 122 22.09 +/- 1.80 0.000% * 0.3611% (0.60 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 18.39 +/- 2.75 0.001% * 0.0648% (0.11 0.02 0.02) = 0.000% QG1 VAL 40 - HN CYS 121 19.96 +/- 2.19 0.000% * 0.1152% (0.19 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 122 21.96 +/- 1.61 0.000% * 0.2269% (0.38 0.02 0.02) = 0.000% QG2 VAL 47 - HN CYS 121 23.06 +/- 1.61 0.000% * 0.1205% (0.20 0.02 0.02) = 0.000% QD1 LEU 67 - HN CYS 121 21.12 +/- 1.90 0.000% * 0.0657% (0.11 0.02 0.02) = 0.000% HG13 ILE 68 - HN CYS 121 20.94 +/- 1.67 0.000% * 0.0560% (0.09 0.02 0.02) = 0.000% QG1 VAL 47 - HN CYS 121 22.85 +/- 1.73 0.000% * 0.0757% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 345 (1.96, 8.11, 122.75 ppm): 22 chemical-shift based assignments, quality = 0.624, support = 3.08, residual support = 32.1: * O HB VAL 122 - HN VAL 122 2.58 +/- 0.42 91.288% * 94.7665% (0.62 3.08 32.06) = 99.976% kept HG3 PRO 104 - HN VAL 122 6.41 +/- 1.40 2.649% * 0.3983% (0.40 0.02 0.20) = 0.012% HG2 PRO 112 - HN VAL 122 7.31 +/- 2.15 3.416% * 0.1900% (0.19 0.02 0.02) = 0.008% HB VAL 122 - HN CYS 121 6.05 +/- 0.70 0.687% * 0.2054% (0.21 0.02 15.12) = 0.002% HG2 PRO 112 - HN CYS 121 8.00 +/- 2.26 1.001% * 0.0634% (0.06 0.02 0.02) = 0.001% HG3 PRO 104 - HN CYS 121 8.16 +/- 1.72 0.386% * 0.1329% (0.13 0.02 0.02) = 0.001% HB3 GLU- 109 - HN CYS 121 11.62 +/- 3.13 0.214% * 0.2050% (0.21 0.02 0.02) = 0.001% HB3 GLU- 109 - HN VAL 122 11.17 +/- 2.81 0.058% * 0.6143% (0.62 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 122 11.73 +/- 2.28 0.057% * 0.6035% (0.61 0.02 0.02) = 0.000% HG3 PRO 116 - HN CYS 121 10.45 +/- 1.52 0.073% * 0.2014% (0.20 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 122 11.77 +/- 1.91 0.031% * 0.1535% (0.16 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 14.04 +/- 3.43 0.013% * 0.3239% (0.33 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN VAL 122 11.54 +/- 2.53 0.032% * 0.1218% (0.12 0.02 0.02) = 0.000% HB2 PRO 116 - HN CYS 121 10.37 +/- 1.55 0.043% * 0.0512% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN CYS 121 12.45 +/- 2.79 0.044% * 0.0407% (0.04 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 122 18.20 +/- 3.81 0.002% * 0.4471% (0.45 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 16.28 +/- 3.82 0.005% * 0.1081% (0.11 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 22.06 +/- 1.64 0.000% * 0.4705% (0.48 0.02 0.02) = 0.000% HB VAL 73 - HN CYS 121 20.46 +/- 3.81 0.001% * 0.1492% (0.15 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 23.36 +/- 1.34 0.000% * 0.1570% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 38.22 +/- 2.61 0.000% * 0.4471% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 39.57 +/- 2.19 0.000% * 0.1492% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.93, 8.11, 122.75 ppm): 20 chemical-shift based assignments, quality = 0.41, support = 1.99, residual support = 21.1: O HA VAL 122 - HN VAL 122 2.86 +/- 0.03 45.446% * 49.9342% (0.62 3.02 32.06) = 65.765% kept * HB3 CYS 121 - HN VAL 122 3.53 +/- 0.77 24.679% * 47.7553% (0.60 2.99 15.12) = 34.155% O HB3 CYS 121 - HN CYS 121 3.49 +/- 0.57 20.874% * 0.1067% (0.20 0.02 3.98) = 0.065% HA VAL 122 - HN CYS 121 5.09 +/- 0.47 1.892% * 0.1104% (0.21 0.02 15.12) = 0.006% HA ALA 93 - HN VAL 122 7.42 +/- 3.20 2.985% * 0.0656% (0.12 0.02 0.02) = 0.006% HA ALA 93 - HN CYS 121 6.73 +/- 2.56 3.880% * 0.0219% (0.04 0.02 0.02) = 0.002% HB2 SER 77 - HN VAL 122 17.34 +/- 4.77 0.116% * 0.0826% (0.16 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 122 17.41 +/- 4.66 0.018% * 0.2473% (0.47 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 11.92 +/- 2.12 0.016% * 0.2768% (0.52 0.02 0.02) = 0.000% HB3 SER 77 - HN CYS 121 19.20 +/- 4.93 0.026% * 0.0825% (0.16 0.02 0.02) = 0.000% HA1 GLY 114 - HN VAL 122 12.57 +/- 1.89 0.009% * 0.2277% (0.43 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 19.25 +/- 4.96 0.037% * 0.0276% (0.05 0.02 0.02) = 0.000% HA1 GLY 114 - HN CYS 121 11.88 +/- 1.60 0.012% * 0.0760% (0.14 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 12.82 +/- 1.67 0.007% * 0.0924% (0.17 0.02 0.02) = 0.000% HA LEU 74 - HN VAL 122 18.24 +/- 3.19 0.001% * 0.2972% (0.56 0.02 0.02) = 0.000% HA LEU 74 - HN CYS 121 20.44 +/- 3.26 0.001% * 0.0992% (0.19 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 25.16 +/- 1.68 0.000% * 0.3054% (0.58 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 26.60 +/- 1.57 0.000% * 0.1019% (0.19 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 30.12 +/- 2.10 0.000% * 0.0670% (0.13 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 31.29 +/- 1.68 0.000% * 0.0224% (0.04 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 347 (2.19, 8.11, 122.75 ppm): 24 chemical-shift based assignments, quality = 0.178, support = 0.441, residual support = 0.164: HG2 PRO 104 - HN VAL 122 6.77 +/- 1.45 26.484% * 51.2405% (0.21 0.53 0.20) = 83.744% kept HB3 PRO 104 - HN VAL 122 6.19 +/- 1.00 36.646% * 5.5064% (0.60 0.02 0.20) = 12.453% HB3 PRO 104 - HN CYS 121 7.90 +/- 1.79 14.846% * 1.8374% (0.20 0.02 0.02) = 1.683% HG2 GLN 102 - HN VAL 122 12.40 +/- 2.48 2.125% * 4.5688% (0.50 0.02 0.02) = 0.599% HB2 ASP- 82 - HN VAL 122 13.91 +/- 4.85 1.718% * 4.7658% (0.52 0.02 0.02) = 0.505% HG2 PRO 104 - HN CYS 121 8.45 +/- 1.72 9.021% * 0.6494% (0.07 0.02 0.02) = 0.362% HB2 ASP- 82 - HN CYS 121 15.09 +/- 5.08 2.256% * 1.5903% (0.17 0.02 0.02) = 0.221% HB2 LYS+ 113 - HN VAL 122 13.33 +/- 2.09 0.465% * 3.4607% (0.38 0.02 0.02) = 0.099% HG3 GLU- 109 - HN VAL 122 12.06 +/- 2.83 1.350% * 0.7722% (0.08 0.02 0.02) = 0.064% HB3 GLU- 75 - HN VAL 122 14.07 +/- 2.97 0.486% * 1.6309% (0.18 0.02 0.02) = 0.049% HG2 GLN 102 - HN CYS 121 14.64 +/- 3.06 0.504% * 1.5246% (0.17 0.02 0.02) = 0.047% HG3 GLU- 109 - HN CYS 121 12.45 +/- 3.10 2.884% * 0.2577% (0.03 0.02 0.02) = 0.046% HG2 MET 126 - HN VAL 122 15.26 +/- 1.24 0.123% * 4.5688% (0.50 0.02 0.02) = 0.035% HB2 LYS+ 113 - HN CYS 121 13.42 +/- 2.06 0.478% * 1.1548% (0.13 0.02 0.02) = 0.034% HB VAL 99 - HN VAL 122 16.78 +/- 2.50 0.091% * 5.5064% (0.60 0.02 0.02) = 0.031% HB3 GLU- 75 - HN CYS 121 16.31 +/- 3.33 0.233% * 0.5442% (0.06 0.02 0.02) = 0.008% HG3 MET 126 - HN VAL 122 15.26 +/- 1.25 0.118% * 0.9993% (0.11 0.02 0.02) = 0.007% HG2 MET 126 - HN CYS 121 17.43 +/- 1.81 0.061% * 1.5246% (0.17 0.02 0.02) = 0.006% HB VAL 99 - HN CYS 121 18.64 +/- 2.56 0.046% * 1.8374% (0.20 0.02 0.02) = 0.005% HG3 MET 126 - HN CYS 121 17.34 +/- 1.74 0.061% * 0.3334% (0.04 0.02 0.02) = 0.001% HA1 GLY 58 - HN VAL 122 31.15 +/- 3.03 0.002% * 1.7355% (0.19 0.02 0.02) = 0.000% HG3 GLU- 54 - HN VAL 122 37.82 +/- 3.04 0.001% * 2.5581% (0.28 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 32.70 +/- 2.23 0.001% * 0.5791% (0.06 0.02 0.02) = 0.000% HG3 GLU- 54 - HN CYS 121 39.00 +/- 2.27 0.000% * 0.8536% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 1.38 A, eliminated. Peak unassigned. Peak 348 (1.19, 8.11, 122.75 ppm): 10 chemical-shift based assignments, quality = 0.178, support = 0.0152, residual support = 0.0152: QG2 THR 106 - HN VAL 122 7.68 +/- 2.41 62.836% * 8.4680% (0.23 0.02 0.02) = 76.074% kept QG2 THR 106 - HN CYS 121 8.82 +/- 2.46 31.722% * 2.8257% (0.08 0.02 0.02) = 12.815% HG LEU 74 - HN VAL 122 16.26 +/- 2.41 2.100% * 21.5434% (0.60 0.02 0.02) = 6.469% HB2 LEU 74 - HN VAL 122 18.15 +/- 2.75 0.986% * 10.9823% (0.30 0.02 0.02) = 1.548% HB ILE 68 - HN VAL 122 21.14 +/- 1.72 0.366% * 22.1157% (0.61 0.02 0.02) = 1.159% HG LEU 74 - HN CYS 121 18.39 +/- 2.75 0.921% * 7.1888% (0.20 0.02 0.02) = 0.947% HB3 LYS+ 66 - HN VAL 122 22.77 +/- 2.51 0.269% * 11.8706% (0.33 0.02 0.02) = 0.456% HB2 LEU 74 - HN CYS 121 20.29 +/- 3.10 0.442% * 3.6647% (0.10 0.02 0.02) = 0.232% HB ILE 68 - HN CYS 121 22.67 +/- 1.75 0.201% * 7.3797% (0.20 0.02 0.02) = 0.212% HB3 LYS+ 66 - HN CYS 121 24.52 +/- 2.45 0.156% * 3.9611% (0.11 0.02 0.02) = 0.088% Distance limit 5.50 A violated in 14 structures by 2.49 A, eliminated. Peak unassigned. Peak 349 (2.35, 8.11, 122.75 ppm): 8 chemical-shift based assignments, quality = 0.506, support = 3.05, residual support = 12.4: * HB2 CYS 121 - HN VAL 122 3.66 +/- 0.82 40.167% * 85.9150% (0.62 3.74 15.12) = 81.732% kept O HB2 CYS 121 - HN CYS 121 3.36 +/- 0.50 59.806% * 12.8974% (0.21 1.68 3.98) = 18.268% HB2 TYR 83 - HN VAL 122 14.01 +/- 1.87 0.014% * 0.1582% (0.21 0.02 0.02) = 0.000% HB2 TYR 83 - HN CYS 121 15.16 +/- 2.51 0.012% * 0.0528% (0.07 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 31.15 +/- 3.03 0.000% * 0.2846% (0.38 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 34.52 +/- 3.07 0.000% * 0.4476% (0.60 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 32.70 +/- 2.23 0.000% * 0.0950% (0.13 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 35.59 +/- 3.28 0.000% * 0.1494% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 350 (0.85, 8.21, 122.47 ppm): 12 chemical-shift based assignments, quality = 0.479, support = 1.16, residual support = 7.04: * HG2 LYS+ 117 - HN LYS+ 117 4.32 +/- 0.57 31.708% * 49.8622% (0.88 2.13 12.95) = 54.387% kept HG3 LYS+ 117 - HN LYS+ 117 4.46 +/- 0.47 27.388% * 48.1205% (0.85 2.13 12.95) = 45.336% QD1 LEU 90 - HN LYS+ 117 5.06 +/- 1.31 23.474% * 0.2276% (0.43 0.02 0.02) = 0.184% QG1 VAL 94 - HN LYS+ 117 5.55 +/- 1.19 16.419% * 0.1595% (0.30 0.02 0.02) = 0.090% QG2 VAL 122 - HN LYS+ 117 10.45 +/- 1.88 0.526% * 0.0926% (0.17 0.02 0.02) = 0.002% QD2 LEU 17 - HN LYS+ 117 9.73 +/- 1.37 0.314% * 0.0819% (0.15 0.02 0.02) = 0.001% HG2 LYS+ 113 - HN LYS+ 117 12.29 +/- 1.02 0.075% * 0.1923% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN LYS+ 117 12.28 +/- 1.17 0.077% * 0.1166% (0.22 0.02 0.02) = 0.000% QG2 ILE 100 - HN LYS+ 117 18.36 +/- 2.63 0.010% * 0.2097% (0.39 0.02 0.02) = 0.000% HB ILE 101 - HN LYS+ 117 19.23 +/- 2.41 0.005% * 0.4057% (0.76 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 117 22.83 +/- 1.63 0.002% * 0.3396% (0.64 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 117 21.81 +/- 1.84 0.002% * 0.1919% (0.36 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 351 (8.21, 8.21, 122.47 ppm): 1 diagonal assignment: * HN LYS+ 117 - HN LYS+ 117 (0.61) kept Peak 352 (1.80, 8.21, 122.47 ppm): 13 chemical-shift based assignments, quality = 0.633, support = 3.23, residual support = 9.82: O HB3 PRO 116 - HN LYS+ 117 2.98 +/- 0.78 45.066% * 93.1968% (0.64 3.26 9.91) = 99.034% kept O HB3 LYS+ 117 - HN LYS+ 117 3.22 +/- 0.53 25.604% * 0.7874% (0.88 0.02 12.95) = 0.475% * O HB2 LYS+ 117 - HN LYS+ 117 3.22 +/- 0.40 25.435% * 0.7804% (0.87 0.02 12.95) = 0.468% HD3 LYS+ 117 - HN LYS+ 117 5.11 +/- 0.77 3.855% * 0.2430% (0.27 0.02 12.95) = 0.022% HB3 LYS+ 113 - HN LYS+ 117 11.45 +/- 1.01 0.016% * 0.7804% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 117 17.62 +/- 3.69 0.013% * 0.7856% (0.88 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 16.46 +/- 3.05 0.005% * 0.4776% (0.53 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 13.26 +/- 1.13 0.006% * 0.2430% (0.27 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 25.01 +/- 1.69 0.000% * 0.6017% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 28.05 +/- 1.35 0.000% * 0.7718% (0.86 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 117 27.27 +/- 2.69 0.000% * 0.3832% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 34.37 +/- 2.59 0.000% * 0.7061% (0.79 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 36.58 +/- 2.63 0.000% * 0.2430% (0.27 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 353 (1.37, 8.21, 122.47 ppm): 8 chemical-shift based assignments, quality = 0.673, support = 0.75, residual support = 1.5: QB ALA 91 - HN LYS+ 117 4.61 +/- 1.27 99.713% * 85.9233% (0.67 0.75 1.50) = 99.992% kept HG2 LYS+ 78 - HN LYS+ 117 20.09 +/- 4.24 0.139% * 2.9917% (0.88 0.02 0.02) = 0.005% HB3 LYS+ 20 - HN LYS+ 117 18.53 +/- 1.81 0.049% * 2.5045% (0.74 0.02 0.02) = 0.001% HG13 ILE 19 - HN LYS+ 117 19.05 +/- 1.38 0.040% * 1.5775% (0.46 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 117 21.81 +/- 1.84 0.020% * 1.5147% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 117 21.15 +/- 2.07 0.021% * 1.0228% (0.30 0.02 0.02) = 0.000% QG2 THR 39 - HN LYS+ 117 26.32 +/- 2.59 0.007% * 2.7679% (0.81 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN LYS+ 117 24.10 +/- 2.97 0.011% * 1.6976% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Peak 354 (4.36, 8.21, 122.47 ppm): 10 chemical-shift based assignments, quality = 0.881, support = 2.13, residual support = 13.0: * O HA LYS+ 117 - HN LYS+ 117 2.68 +/- 0.30 99.668% * 95.1218% (0.88 2.13 12.95) = 99.999% kept HA VAL 94 - HN LYS+ 117 7.45 +/- 1.14 0.331% * 0.3043% (0.30 0.02 0.02) = 0.001% HA2 GLY 26 - HN LYS+ 117 30.16 +/- 2.05 0.000% * 0.8745% (0.86 0.02 0.02) = 0.000% HA THR 38 - HN LYS+ 117 30.30 +/- 2.92 0.000% * 0.6818% (0.67 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 117 30.30 +/- 3.42 0.000% * 0.5051% (0.50 0.02 0.02) = 0.000% HA1 GLY 26 - HN LYS+ 117 31.74 +/- 2.09 0.000% * 0.8236% (0.81 0.02 0.02) = 0.000% HA LYS+ 60 - HN LYS+ 117 36.43 +/- 2.30 0.000% * 0.5772% (0.57 0.02 0.02) = 0.000% HB THR 61 - HN LYS+ 117 34.10 +/- 2.82 0.000% * 0.3668% (0.36 0.02 0.02) = 0.000% HA ASN 57 - HN LYS+ 117 36.78 +/- 1.85 0.000% * 0.4694% (0.46 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 117 35.36 +/- 2.48 0.000% * 0.2754% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 355 (4.78, 8.21, 122.47 ppm): 5 chemical-shift based assignments, quality = 0.872, support = 2.36, residual support = 9.9: * O HA PRO 116 - HN LYS+ 117 2.96 +/- 0.56 78.434% * 98.1481% (0.87 2.36 9.91) = 99.875% kept HA ASP- 115 - HN LYS+ 117 5.30 +/- 1.15 9.699% * 0.8302% (0.87 0.02 0.02) = 0.104% HA MET 118 - HN LYS+ 117 4.57 +/- 0.58 11.819% * 0.1292% (0.14 0.02 0.19) = 0.020% HA LYS+ 113 - HN LYS+ 117 10.84 +/- 0.82 0.048% * 0.7266% (0.76 0.02 0.02) = 0.000% HA VAL 40 - HN LYS+ 117 26.60 +/- 2.35 0.000% * 0.1658% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 356 (3.93, 8.07, 122.58 ppm): 20 chemical-shift based assignments, quality = 0.246, support = 1.95, residual support = 20.7: O HA VAL 122 - HN VAL 122 2.86 +/- 0.03 45.446% * 46.9979% (0.38 3.02 32.06) = 64.590% kept * HB3 CYS 121 - HN VAL 122 3.53 +/- 0.77 24.679% * 46.7814% (0.38 2.99 15.12) = 34.914% O HB3 CYS 121 - HN CYS 121 3.49 +/- 0.57 20.874% * 0.6973% (0.85 0.02 3.98) = 0.440% HA VAL 122 - HN CYS 121 5.09 +/- 0.47 1.892% * 0.6927% (0.85 0.02 15.12) = 0.040% HA ALA 93 - HN CYS 121 6.73 +/- 2.56 3.880% * 0.0946% (0.12 0.02 0.02) = 0.011% HA ALA 93 - HN VAL 122 7.42 +/- 3.20 2.985% * 0.0425% (0.05 0.02 0.02) = 0.004% HB3 SER 77 - HN CYS 121 19.20 +/- 4.93 0.026% * 0.5004% (0.61 0.02 0.02) = 0.000% HB2 SER 77 - HN VAL 122 17.34 +/- 4.77 0.116% * 0.1071% (0.13 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 19.25 +/- 4.96 0.037% * 0.2384% (0.29 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 12.82 +/- 1.67 0.007% * 0.6451% (0.79 0.02 0.02) = 0.000% HA1 GLY 114 - HN CYS 121 11.88 +/- 1.60 0.012% * 0.3957% (0.48 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 11.92 +/- 2.12 0.016% * 0.2899% (0.36 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 122 17.41 +/- 4.66 0.018% * 0.2249% (0.28 0.02 0.02) = 0.000% HA1 GLY 114 - HN VAL 122 12.57 +/- 1.89 0.009% * 0.1778% (0.22 0.02 0.02) = 0.000% HA LEU 74 - HN CYS 121 20.44 +/- 3.26 0.001% * 0.6744% (0.83 0.02 0.02) = 0.000% HA LEU 74 - HN VAL 122 18.24 +/- 3.19 0.001% * 0.3031% (0.37 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 26.60 +/- 1.57 0.000% * 0.6377% (0.78 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 25.16 +/- 1.68 0.000% * 0.2866% (0.35 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 31.29 +/- 1.68 0.000% * 0.1468% (0.18 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 30.12 +/- 2.10 0.000% * 0.0660% (0.08 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 357 (1.17, 8.07, 122.58 ppm): 12 chemical-shift based assignments, quality = 0.43, support = 0.0101, residual support = 0.0101: QG2 THR 106 - HN CYS 121 8.82 +/- 2.46 31.705% * 13.2265% (0.85 0.02 0.02) = 50.268% kept QG2 THR 106 - HN VAL 122 7.68 +/- 2.41 62.799% * 5.9436% (0.38 0.02 0.02) = 44.743% HG LEU 74 - HN VAL 122 16.26 +/- 2.41 2.098% * 5.8395% (0.38 0.02 0.02) = 1.469% HG LEU 74 - HN CYS 121 18.39 +/- 2.75 0.921% * 12.9947% (0.84 0.02 0.02) = 1.434% HB2 LEU 74 - HN VAL 122 18.15 +/- 2.75 0.985% * 5.7488% (0.37 0.02 0.02) = 0.679% HB2 LEU 74 - HN CYS 121 20.29 +/- 3.10 0.442% * 12.7929% (0.83 0.02 0.02) = 0.678% HB3 LYS+ 66 - HN CYS 121 24.52 +/- 2.45 0.156% * 12.5396% (0.81 0.02 0.02) = 0.234% HB3 LYS+ 66 - HN VAL 122 22.77 +/- 2.51 0.268% * 5.6350% (0.36 0.02 0.02) = 0.181% HB ILE 68 - HN CYS 121 22.67 +/- 1.75 0.201% * 5.9431% (0.38 0.02 0.02) = 0.143% HB ILE 68 - HN VAL 122 21.14 +/- 1.72 0.366% * 2.6707% (0.17 0.02 0.02) = 0.117% HG3 PRO 59 - HN CYS 121 35.86 +/- 3.80 0.022% * 11.4986% (0.74 0.02 0.02) = 0.030% HG3 PRO 59 - HN VAL 122 34.21 +/- 4.09 0.037% * 5.1672% (0.33 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 18 structures by 3.44 A, eliminated. Peak unassigned. Peak 358 (4.42, 8.07, 122.58 ppm): 14 chemical-shift based assignments, quality = 0.193, support = 1.91, residual support = 7.84: O HA CYS 121 - HN VAL 122 2.53 +/- 0.36 50.646% * 49.3161% (0.37 3.69 15.12) = 51.875% kept * O HA CYS 121 - HN CYS 121 2.53 +/- 0.31 48.926% * 47.3572% (0.83 1.59 3.98) = 48.123% HA LYS+ 111 - HN VAL 122 8.08 +/- 1.91 0.176% * 0.2402% (0.33 0.02 0.02) = 0.001% HA LYS+ 111 - HN CYS 121 8.94 +/- 1.97 0.063% * 0.5345% (0.74 0.02 0.02) = 0.001% HA THR 95 - HN VAL 122 8.52 +/- 1.81 0.151% * 0.0485% (0.07 0.02 0.02) = 0.000% HA THR 95 - HN CYS 121 9.37 +/- 1.57 0.037% * 0.1079% (0.15 0.02 0.02) = 0.000% HA VAL 99 - HN CYS 121 18.31 +/- 1.95 0.000% * 0.1079% (0.15 0.02 0.02) = 0.000% HA VAL 99 - HN VAL 122 16.38 +/- 1.83 0.001% * 0.0485% (0.07 0.02 0.02) = 0.000% HA LYS+ 66 - HN CYS 121 24.29 +/- 2.23 0.000% * 0.5829% (0.81 0.02 0.02) = 0.000% HA LYS+ 66 - HN VAL 122 22.41 +/- 2.29 0.000% * 0.2619% (0.36 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 30.09 +/- 3.00 0.000% * 0.4474% (0.62 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 30.67 +/- 2.86 0.000% * 0.5147% (0.72 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 29.07 +/- 3.59 0.000% * 0.2011% (0.28 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 29.51 +/- 3.41 0.000% * 0.2313% (0.32 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 359 (1.95, 8.07, 122.58 ppm): 26 chemical-shift based assignments, quality = 0.308, support = 3.08, residual support = 32.0: * O HB VAL 122 - HN VAL 122 2.58 +/- 0.42 91.360% * 83.1752% (0.31 3.08 32.06) = 99.940% kept HG2 PRO 112 - HN VAL 122 7.31 +/- 2.15 3.416% * 0.4636% (0.26 0.02 0.02) = 0.021% HG2 PRO 112 - HN CYS 121 8.00 +/- 2.26 1.002% * 1.0316% (0.59 0.02 0.02) = 0.014% HB VAL 122 - HN CYS 121 6.05 +/- 0.70 0.688% * 1.2025% (0.69 0.02 15.12) = 0.011% HG3 PRO 104 - HN VAL 122 6.41 +/- 1.40 2.650% * 0.1876% (0.11 0.02 0.20) = 0.007% HB3 GLU- 109 - HN CYS 121 11.62 +/- 3.13 0.214% * 1.1477% (0.65 0.02 0.02) = 0.003% HG3 PRO 104 - HN CYS 121 8.16 +/- 1.72 0.386% * 0.4175% (0.24 0.02 0.02) = 0.002% HG3 PRO 116 - HN CYS 121 10.45 +/- 1.52 0.073% * 1.3468% (0.77 0.02 0.02) = 0.001% HB2 PRO 116 - HN CYS 121 10.37 +/- 1.55 0.043% * 0.9109% (0.52 0.02 0.02) = 0.001% HG3 PRO 116 - HN VAL 122 11.73 +/- 2.28 0.057% * 0.6052% (0.35 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 122 11.17 +/- 2.81 0.058% * 0.5157% (0.29 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 122 11.77 +/- 1.91 0.031% * 0.4093% (0.23 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 14.04 +/- 3.43 0.013% * 0.6052% (0.35 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 16.28 +/- 3.82 0.005% * 1.3468% (0.77 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 122 18.20 +/- 3.81 0.002% * 0.2302% (0.13 0.02 0.02) = 0.000% HB VAL 73 - HN CYS 121 20.46 +/- 3.81 0.001% * 0.5123% (0.29 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 23.36 +/- 1.34 0.000% * 1.4984% (0.85 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 22.06 +/- 1.64 0.000% * 0.6733% (0.38 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 23.62 +/- 4.38 0.000% * 0.3343% (0.19 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 25.71 +/- 1.64 0.000% * 0.5123% (0.29 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 22.65 +/- 3.75 0.000% * 0.1502% (0.09 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 24.67 +/- 2.06 0.000% * 0.2302% (0.13 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 121 28.87 +/- 2.38 0.000% * 0.2317% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 39.57 +/- 2.19 0.000% * 1.4885% (0.85 0.02 0.02) = 0.000% HB2 LEU 23 - HN VAL 122 27.73 +/- 3.06 0.000% * 0.1041% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 38.22 +/- 2.61 0.000% * 0.6689% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 360 (2.36, 8.07, 122.58 ppm): 10 chemical-shift based assignments, quality = 0.502, support = 1.0, residual support = 2.38: * O HB2 CYS 121 - HN CYS 121 3.36 +/- 0.50 59.340% * 49.2342% (0.84 1.68 3.98) = 59.769% kept HB2 CYS 121 - HN VAL 122 3.66 +/- 0.82 39.985% * 49.1793% (0.38 3.74 15.12) = 40.230% HB2 LYS+ 78 - HN CYS 121 16.99 +/- 5.53 0.471% * 0.1046% (0.15 0.02 0.02) = 0.001% HB2 LYS+ 78 - HN VAL 122 15.45 +/- 5.23 0.177% * 0.0470% (0.07 0.02 0.02) = 0.000% HB2 TYR 83 - HN CYS 121 15.16 +/- 2.51 0.012% * 0.1182% (0.17 0.02 0.02) = 0.000% HB2 TYR 83 - HN VAL 122 14.01 +/- 1.87 0.014% * 0.0531% (0.08 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 32.70 +/- 2.23 0.000% * 0.3727% (0.53 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 35.59 +/- 3.28 0.000% * 0.4990% (0.72 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 31.15 +/- 3.03 0.000% * 0.1675% (0.24 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 34.52 +/- 3.07 0.000% * 0.2243% (0.32 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 361 (8.08, 8.07, 122.58 ppm): 2 diagonal assignments: * HN CYS 121 - HN CYS 121 (0.84) kept HN VAL 122 - HN VAL 122 (0.17) Peak 362 (0.88, 8.07, 122.58 ppm): 32 chemical-shift based assignments, quality = 0.202, support = 1.82, residual support = 19.4: QG1 VAL 122 - HN VAL 122 2.60 +/- 0.71 59.117% * 43.0213% (0.33 3.01 32.06) = 60.354% kept * QG2 VAL 122 - HN VAL 122 3.08 +/- 0.75 34.814% * 47.9350% (0.36 3.08 32.06) = 39.602% QG2 VAL 122 - HN CYS 121 5.64 +/- 1.00 1.460% * 0.6930% (0.81 0.02 15.12) = 0.024% HG3 LYS+ 117 - HN CYS 121 11.10 +/- 2.60 3.112% * 0.1283% (0.15 0.02 0.02) = 0.009% QG1 VAL 122 - HN CYS 121 5.67 +/- 0.76 0.391% * 0.6355% (0.74 0.02 15.12) = 0.006% QG2 VAL 105 - HN VAL 122 6.07 +/- 1.65 0.734% * 0.1123% (0.13 0.02 0.02) = 0.002% QG2 VAL 105 - HN CYS 121 7.09 +/- 1.94 0.253% * 0.2499% (0.29 0.02 0.02) = 0.001% QD1 LEU 90 - HN CYS 121 11.27 +/- 1.58 0.012% * 0.4739% (0.55 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 122 9.89 +/- 1.18 0.014% * 0.3227% (0.38 0.02 0.02) = 0.000% QG2 VAL 125 - HN CYS 121 11.80 +/- 1.14 0.004% * 0.7181% (0.84 0.02 0.02) = 0.000% QG1 VAL 80 - HN CYS 121 14.09 +/- 3.11 0.005% * 0.5320% (0.62 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 122 13.75 +/- 2.91 0.026% * 0.0733% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 122 13.27 +/- 2.34 0.025% * 0.0577% (0.07 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 122 12.72 +/- 1.71 0.005% * 0.2130% (0.25 0.02 0.02) = 0.000% QG2 ILE 100 - HN CYS 121 15.42 +/- 2.85 0.002% * 0.5032% (0.59 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 122 13.05 +/- 2.77 0.009% * 0.0915% (0.11 0.02 0.02) = 0.000% QG2 VAL 87 - HN CYS 121 13.09 +/- 2.34 0.005% * 0.1631% (0.19 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 122 13.59 +/- 2.36 0.003% * 0.2261% (0.26 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 122 13.31 +/- 1.96 0.003% * 0.2391% (0.28 0.02 0.02) = 0.000% HB ILE 101 - HN CYS 121 15.19 +/- 2.99 0.003% * 0.2037% (0.24 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 18.39 +/- 2.75 0.001% * 0.3639% (0.43 0.02 0.02) = 0.000% QG1 VAL 40 - HN CYS 121 19.96 +/- 2.19 0.000% * 0.7261% (0.85 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 16.26 +/- 2.41 0.001% * 0.1635% (0.19 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 122 18.54 +/- 1.81 0.000% * 0.3263% (0.38 0.02 0.02) = 0.000% QG2 VAL 47 - HN CYS 121 23.06 +/- 1.61 0.000% * 0.7070% (0.83 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 122 22.09 +/- 1.80 0.000% * 0.3177% (0.37 0.02 0.02) = 0.000% QD1 LEU 67 - HN CYS 121 21.12 +/- 1.90 0.000% * 0.1827% (0.21 0.02 0.02) = 0.000% HG13 ILE 68 - HN CYS 121 20.94 +/- 1.67 0.000% * 0.1450% (0.17 0.02 0.02) = 0.000% QG1 VAL 47 - HN CYS 121 22.85 +/- 1.73 0.000% * 0.2261% (0.26 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 122 19.51 +/- 1.71 0.000% * 0.0821% (0.10 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 122 19.54 +/- 1.75 0.000% * 0.0652% (0.08 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 122 21.96 +/- 1.61 0.000% * 0.1016% (0.12 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 363 (2.17, 8.07, 122.58 ppm): 20 chemical-shift based assignments, quality = 0.318, support = 0.472, residual support = 0.175: HG2 PRO 104 - HN VAL 122 6.77 +/- 1.45 26.859% * 60.0221% (0.36 0.53 0.20) = 89.546% kept HB3 PRO 104 - HN VAL 122 6.19 +/- 1.00 37.744% * 1.7934% (0.28 0.02 0.20) = 3.760% HB3 PRO 104 - HN CYS 121 7.90 +/- 1.79 13.810% * 3.9908% (0.62 0.02 0.02) = 3.061% HG2 PRO 104 - HN CYS 121 8.45 +/- 1.72 7.717% * 5.0733% (0.79 0.02 0.02) = 2.175% HB2 ASP- 82 - HN CYS 121 15.09 +/- 5.08 1.559% * 4.9289% (0.77 0.02 0.02) = 0.427% HB2 ASP- 82 - HN VAL 122 13.91 +/- 4.85 1.807% * 2.2149% (0.35 0.02 0.02) = 0.222% HB3 LYS+ 78 - HN CYS 121 17.59 +/- 5.98 2.076% * 1.8747% (0.29 0.02 0.02) = 0.216% HG2 GLN 102 - HN VAL 122 12.40 +/- 2.48 1.619% * 2.2798% (0.36 0.02 0.02) = 0.205% HG2 GLN 102 - HN CYS 121 14.64 +/- 3.06 0.424% * 5.0733% (0.79 0.02 0.02) = 0.120% HB3 LYS+ 78 - HN VAL 122 15.90 +/- 5.84 2.291% * 0.8424% (0.13 0.02 0.02) = 0.107% HG3 GLN 102 - HN VAL 122 11.90 +/- 2.49 2.194% * 0.3811% (0.06 0.02 0.02) = 0.046% HG3 GLN 102 - HN CYS 121 14.15 +/- 3.08 0.953% * 0.8480% (0.13 0.02 0.02) = 0.045% HB3 GLU- 75 - HN CYS 121 16.31 +/- 3.33 0.197% * 2.3475% (0.37 0.02 0.02) = 0.026% HB3 GLU- 75 - HN VAL 122 14.07 +/- 2.97 0.431% * 1.0549% (0.16 0.02 0.02) = 0.025% HB VAL 99 - HN CYS 121 18.64 +/- 2.56 0.045% * 2.2594% (0.35 0.02 0.02) = 0.006% HB VAL 99 - HN VAL 122 16.78 +/- 2.50 0.090% * 1.0153% (0.16 0.02 0.02) = 0.005% HG2 MET 126 - HN CYS 121 17.43 +/- 1.81 0.061% * 1.2236% (0.19 0.02 0.02) = 0.004% HG2 MET 126 - HN VAL 122 15.26 +/- 1.24 0.121% * 0.5498% (0.09 0.02 0.02) = 0.004% HA1 GLY 58 - HN CYS 121 32.70 +/- 2.23 0.001% * 1.5363% (0.24 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 31.15 +/- 3.03 0.002% * 0.6904% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 1.38 A, eliminated. Peak unassigned. Peak 364 (0.86, 8.17, 122.42 ppm): 13 chemical-shift based assignments, quality = 0.107, support = 1.09, residual support = 6.63: HG3 LYS+ 117 - HN LYS+ 117 4.46 +/- 0.47 33.410% * 53.6048% (0.21 2.13 12.95) = 51.218% kept * HG2 LYS+ 117 - HN LYS+ 117 4.32 +/- 0.57 39.693% * 42.5435% (0.17 2.13 12.95) = 48.294% QD1 LEU 90 - HN LYS+ 117 5.06 +/- 1.31 25.856% * 0.6449% (0.27 0.02 0.02) = 0.477% QG2 VAL 122 - HN LYS+ 117 10.45 +/- 1.88 0.652% * 0.4777% (0.20 0.02 0.02) = 0.009% QG1 VAL 122 - HN LYS+ 117 10.65 +/- 1.52 0.298% * 0.1641% (0.07 0.02 0.02) = 0.001% QG2 VAL 125 - HN LYS+ 117 16.55 +/- 2.48 0.029% * 0.2705% (0.11 0.02 0.02) = 0.000% QG2 ILE 100 - HN LYS+ 117 18.36 +/- 2.63 0.012% * 0.6349% (0.26 0.02 0.02) = 0.000% HB ILE 101 - HN LYS+ 117 19.23 +/- 2.41 0.006% * 0.5900% (0.24 0.02 0.02) = 0.000% QG1 VAL 80 - HN LYS+ 117 14.51 +/- 1.49 0.034% * 0.1015% (0.04 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 117 21.76 +/- 2.29 0.004% * 0.2950% (0.12 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 117 21.81 +/- 1.84 0.003% * 0.2961% (0.12 0.02 0.02) = 0.000% QG2 VAL 47 - HN LYS+ 117 22.95 +/- 1.55 0.002% * 0.2469% (0.10 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 117 22.83 +/- 1.63 0.002% * 0.1302% (0.05 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 365 (1.78, 8.17, 122.42 ppm): 13 chemical-shift based assignments, quality = 0.271, support = 3.24, residual support = 9.86: O HB3 PRO 116 - HN LYS+ 117 2.98 +/- 0.78 46.084% * 95.4374% (0.27 3.26 9.91) = 99.462% kept * O HB2 LYS+ 117 - HN LYS+ 117 3.22 +/- 0.40 25.944% * 0.4688% (0.22 0.02 12.95) = 0.275% O HB3 LYS+ 117 - HN LYS+ 117 3.22 +/- 0.53 27.067% * 0.4251% (0.20 0.02 12.95) = 0.260% HB VAL 94 - HN LYS+ 117 6.99 +/- 1.64 0.856% * 0.1025% (0.05 0.02 0.02) = 0.002% HB3 LYS+ 113 - HN LYS+ 117 11.45 +/- 1.01 0.017% * 0.4688% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 117 17.62 +/- 3.69 0.013% * 0.4474% (0.21 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 13.26 +/- 1.13 0.006% * 0.4474% (0.21 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 117 12.92 +/- 1.23 0.008% * 0.1460% (0.07 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 16.46 +/- 3.05 0.005% * 0.1159% (0.05 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 25.01 +/- 1.69 0.000% * 0.5842% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 28.05 +/- 1.35 0.000% * 0.3551% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 34.37 +/- 2.59 0.000% * 0.5538% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 36.58 +/- 2.63 0.000% * 0.4474% (0.21 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 366 (1.17, 8.07, 122.54 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 THR 106 - HN VAL 122 7.68 +/- 2.41 62.799% * 6.8232% (0.50 0.02 0.02) = 49.418% QG2 THR 106 - HN CYS 121 8.82 +/- 2.46 31.705% * 12.4694% (0.91 0.02 0.02) = 45.596% HG LEU 74 - HN VAL 122 16.26 +/- 2.41 2.098% * 6.8365% (0.50 0.02 0.02) = 1.655% HG LEU 74 - HN CYS 121 18.39 +/- 2.75 0.921% * 12.4937% (0.91 0.02 0.02) = 1.326% HB2 LEU 74 - HN VAL 122 18.15 +/- 2.75 0.985% * 6.4259% (0.47 0.02 0.02) = 0.730% HB2 LEU 74 - HN CYS 121 20.29 +/- 3.10 0.442% * 11.7433% (0.86 0.02 0.02) = 0.599% HB3 LYS+ 66 - HN CYS 121 24.52 +/- 2.45 0.156% * 11.4089% (0.83 0.02 0.02) = 0.205% HB3 LYS+ 66 - HN VAL 122 22.77 +/- 2.51 0.268% * 6.2429% (0.46 0.02 0.02) = 0.193% HB ILE 68 - HN CYS 121 22.67 +/- 1.75 0.201% * 4.7745% (0.35 0.02 0.02) = 0.111% HB ILE 68 - HN VAL 122 21.14 +/- 1.72 0.366% * 2.6126% (0.19 0.02 0.02) = 0.110% HG3 PRO 59 - HN CYS 121 35.86 +/- 3.80 0.022% * 11.7433% (0.86 0.02 0.02) = 0.030% HG3 PRO 59 - HN VAL 122 34.21 +/- 4.09 0.037% * 6.4259% (0.47 0.02 0.02) = 0.027% Peak unassigned. Peak 367 (3.93, 8.07, 122.54 ppm): 18 chemical-shift based assignments, quality = 0.322, support = 1.98, residual support = 21.0: O HA VAL 122 - HN VAL 122 2.86 +/- 0.03 50.160% * 46.7824% (0.49 3.02 32.06) = 65.559% kept * HB3 CYS 121 - HN VAL 122 3.53 +/- 0.77 25.481% * 47.8254% (0.51 2.99 15.12) = 34.047% O HB3 CYS 121 - HN CYS 121 3.49 +/- 0.57 21.786% * 0.5854% (0.93 0.02 3.98) = 0.356% HA VAL 122 - HN CYS 121 5.09 +/- 0.47 2.320% * 0.5662% (0.90 0.02 15.12) = 0.037% HB2 SER 77 - HN VAL 122 17.34 +/- 4.77 0.116% * 0.1320% (0.21 0.02 0.02) = 0.000% HB3 SER 77 - HN CYS 121 19.20 +/- 4.93 0.026% * 0.4081% (0.65 0.02 0.02) = 0.000% HB2 SER 77 - HN CYS 121 19.25 +/- 4.96 0.037% * 0.2412% (0.38 0.02 0.02) = 0.000% HB THR 96 - HN VAL 122 11.92 +/- 2.12 0.019% * 0.3098% (0.49 0.02 0.02) = 0.000% HB THR 96 - HN CYS 121 12.82 +/- 1.67 0.008% * 0.5662% (0.90 0.02 0.02) = 0.000% HA1 GLY 114 - HN CYS 121 11.88 +/- 1.60 0.016% * 0.2856% (0.45 0.02 0.02) = 0.000% HB3 SER 77 - HN VAL 122 17.41 +/- 4.66 0.018% * 0.2233% (0.35 0.02 0.02) = 0.000% HA1 GLY 114 - HN VAL 122 12.57 +/- 1.89 0.011% * 0.1563% (0.25 0.02 0.02) = 0.000% HA LEU 74 - HN VAL 122 18.24 +/- 3.19 0.001% * 0.3182% (0.50 0.02 0.02) = 0.000% HA LEU 74 - HN CYS 121 20.44 +/- 3.26 0.001% * 0.5815% (0.92 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 121 26.60 +/- 1.57 0.000% * 0.5317% (0.84 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 122 25.16 +/- 1.68 0.000% * 0.2910% (0.46 0.02 0.02) = 0.000% HA ILE 48 - HN CYS 121 31.29 +/- 1.68 0.000% * 0.1265% (0.20 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 122 30.12 +/- 2.10 0.000% * 0.0692% (0.11 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.42, 8.07, 122.54 ppm): 14 chemical-shift based assignments, quality = 0.288, support = 2.09, residual support = 8.58: O HA CYS 121 - HN VAL 122 2.53 +/- 0.36 50.635% * 54.1714% (0.51 3.69 15.12) = 56.755% kept * O HA CYS 121 - HN CYS 121 2.53 +/- 0.31 48.922% * 42.7201% (0.93 1.59 3.98) = 43.244% HA LYS+ 111 - HN VAL 122 8.08 +/- 1.91 0.175% * 0.2021% (0.35 0.02 0.02) = 0.001% HA LYS+ 111 - HN CYS 121 8.94 +/- 1.97 0.063% * 0.3693% (0.64 0.02 0.02) = 0.000% HA THR 95 - HN VAL 122 8.52 +/- 1.81 0.151% * 0.0908% (0.16 0.02 0.02) = 0.000% HA THR 95 - HN CYS 121 9.37 +/- 1.57 0.037% * 0.1659% (0.29 0.02 0.02) = 0.000% HA SER 88 - HN VAL 122 16.96 +/- 3.48 0.011% * 0.0582% (0.10 0.02 0.02) = 0.000% HA SER 88 - HN CYS 121 15.85 +/- 2.76 0.005% * 0.1064% (0.18 0.02 0.02) = 0.000% HA LYS+ 66 - HN CYS 121 24.29 +/- 2.23 0.000% * 0.5376% (0.93 0.02 0.02) = 0.000% HA LYS+ 66 - HN VAL 122 22.41 +/- 2.29 0.000% * 0.2942% (0.51 0.02 0.02) = 0.000% HA THR 24 - HN CYS 121 30.09 +/- 3.00 0.000% * 0.4821% (0.83 0.02 0.02) = 0.000% HA THR 24 - HN VAL 122 29.07 +/- 3.59 0.000% * 0.2638% (0.46 0.02 0.02) = 0.000% HB THR 24 - HN CYS 121 30.67 +/- 2.86 0.000% * 0.3478% (0.60 0.02 0.02) = 0.000% HB THR 24 - HN VAL 122 29.51 +/- 3.41 0.000% * 0.1903% (0.33 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 369 (1.95, 8.07, 122.54 ppm): 24 chemical-shift based assignments, quality = 0.425, support = 3.08, residual support = 32.0: * O HB VAL 122 - HN VAL 122 2.58 +/- 0.42 91.360% * 85.8312% (0.42 3.08 32.06) = 99.948% kept HG2 PRO 112 - HN VAL 122 7.31 +/- 2.15 3.416% * 0.4319% (0.33 0.02 0.02) = 0.019% HG2 PRO 112 - HN CYS 121 8.00 +/- 2.26 1.002% * 0.7893% (0.60 0.02 0.02) = 0.010% HB VAL 122 - HN CYS 121 6.05 +/- 0.70 0.688% * 1.0191% (0.78 0.02 15.12) = 0.009% HG3 PRO 104 - HN VAL 122 6.41 +/- 1.40 2.650% * 0.2061% (0.16 0.02 0.20) = 0.007% HB3 GLU- 109 - HN CYS 121 11.62 +/- 3.13 0.214% * 0.9769% (0.74 0.02 0.02) = 0.003% HG3 PRO 104 - HN CYS 121 8.16 +/- 1.72 0.386% * 0.3766% (0.29 0.02 0.02) = 0.002% HG3 PRO 116 - HN CYS 121 10.45 +/- 1.52 0.073% * 1.1262% (0.86 0.02 0.02) = 0.001% HG3 PRO 116 - HN VAL 122 11.73 +/- 2.28 0.057% * 0.6163% (0.47 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 122 11.17 +/- 2.81 0.058% * 0.5346% (0.41 0.02 0.02) = 0.000% HB2 PRO 116 - HN CYS 121 10.37 +/- 1.55 0.043% * 0.6907% (0.53 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 122 11.77 +/- 1.91 0.031% * 0.3780% (0.29 0.02 0.02) = 0.000% HB2 GLU- 75 - HN VAL 122 14.04 +/- 3.43 0.013% * 0.5791% (0.44 0.02 0.02) = 0.000% HB2 GLU- 75 - HN CYS 121 16.28 +/- 3.82 0.005% * 1.0583% (0.81 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 122 18.20 +/- 3.81 0.002% * 0.2506% (0.19 0.02 0.02) = 0.000% HB VAL 73 - HN CYS 121 20.46 +/- 3.81 0.001% * 0.4579% (0.35 0.02 0.02) = 0.000% HG3 PRO 31 - HN CYS 121 23.36 +/- 1.34 0.000% * 1.2092% (0.92 0.02 0.02) = 0.000% HG3 PRO 31 - HN VAL 122 22.06 +/- 1.64 0.000% * 0.6617% (0.50 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 121 23.62 +/- 4.38 0.000% * 0.2414% (0.18 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 122 22.65 +/- 3.75 0.000% * 0.1321% (0.10 0.02 0.02) = 0.000% HB ILE 29 - HN CYS 121 25.71 +/- 1.64 0.000% * 0.3766% (0.29 0.02 0.02) = 0.000% HB ILE 29 - HN VAL 122 24.67 +/- 2.06 0.000% * 0.2061% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN CYS 121 39.57 +/- 2.19 0.000% * 1.1959% (0.91 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 122 38.22 +/- 2.61 0.000% * 0.6544% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 370 (8.08, 8.07, 122.54 ppm): 2 diagonal assignments: * HN CYS 121 - HN CYS 121 (0.90) kept HN VAL 122 - HN VAL 122 (0.21) Peak 371 (2.36, 8.07, 122.54 ppm): 8 chemical-shift based assignments, quality = 0.471, support = 0.924, residual support = 2.19: * O HB2 CYS 121 - HN CYS 121 3.36 +/- 0.50 59.357% * 44.4774% (0.86 1.68 3.98) = 54.958% kept HB2 CYS 121 - HN VAL 122 3.66 +/- 0.82 39.994% * 54.0990% (0.47 3.74 15.12) = 45.040% HB2 LYS+ 78 - HN CYS 121 16.99 +/- 5.53 0.472% * 0.1429% (0.23 0.02 0.02) = 0.001% HB2 LYS+ 78 - HN VAL 122 15.45 +/- 5.23 0.177% * 0.0782% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HN CYS 121 32.70 +/- 2.23 0.000% * 0.3610% (0.59 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 122 31.15 +/- 3.03 0.000% * 0.1976% (0.32 0.02 0.02) = 0.000% HG3 GLU- 50 - HN CYS 121 35.59 +/- 3.28 0.000% * 0.4162% (0.67 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 122 34.52 +/- 3.07 0.000% * 0.2277% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 372 (0.87, 8.07, 122.54 ppm): 28 chemical-shift based assignments, quality = 0.186, support = 1.61, residual support = 17.1: QG1 VAL 122 - HN VAL 122 2.60 +/- 0.71 59.062% * 37.0561% (0.35 3.01 32.06) = 53.384% kept * QG2 VAL 122 - HN VAL 122 3.08 +/- 0.75 34.640% * 55.1179% (0.51 3.08 32.06) = 46.571% QG2 VAL 122 - HN CYS 121 5.64 +/- 1.00 1.439% * 0.6544% (0.93 0.02 15.12) = 0.023% HG3 LYS+ 117 - HN CYS 121 11.10 +/- 2.60 2.654% * 0.2020% (0.29 0.02 0.02) = 0.013% QG1 VAL 122 - HN CYS 121 5.67 +/- 0.76 0.389% * 0.4495% (0.64 0.02 15.12) = 0.004% HG2 LYS+ 117 - HN CYS 121 10.44 +/- 2.33 0.743% * 0.1295% (0.18 0.02 0.02) = 0.002% QG2 VAL 105 - HN VAL 122 6.07 +/- 1.65 0.731% * 0.0709% (0.10 0.02 0.02) = 0.001% QG2 VAL 105 - HN CYS 121 7.09 +/- 1.94 0.251% * 0.1295% (0.18 0.02 0.02) = 0.001% QD1 LEU 90 - HN CYS 121 11.27 +/- 1.58 0.011% * 0.5466% (0.78 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 122 9.89 +/- 1.18 0.014% * 0.3106% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 122 13.27 +/- 2.34 0.022% * 0.1105% (0.16 0.02 0.02) = 0.000% QG2 VAL 125 - HN CYS 121 11.80 +/- 1.14 0.004% * 0.5677% (0.81 0.02 0.02) = 0.000% QG1 VAL 80 - HN CYS 121 14.09 +/- 3.11 0.005% * 0.3443% (0.49 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 122 13.05 +/- 2.77 0.009% * 0.1605% (0.23 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 122 12.72 +/- 1.71 0.004% * 0.2991% (0.42 0.02 0.02) = 0.000% QG2 ILE 100 - HN CYS 121 15.42 +/- 2.85 0.002% * 0.5677% (0.81 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 122 13.59 +/- 2.36 0.003% * 0.3106% (0.44 0.02 0.02) = 0.000% HB ILE 101 - HN CYS 121 15.19 +/- 2.99 0.003% * 0.2934% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN VAL 122 12.67 +/- 2.04 0.010% * 0.0709% (0.10 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 122 13.31 +/- 1.96 0.003% * 0.1884% (0.27 0.02 0.02) = 0.000% HG LEU 74 - HN CYS 121 18.39 +/- 2.75 0.001% * 0.3160% (0.45 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 122 16.26 +/- 2.41 0.001% * 0.1729% (0.25 0.02 0.02) = 0.000% QG1 VAL 40 - HN CYS 121 19.96 +/- 2.19 0.000% * 0.5869% (0.83 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 122 18.54 +/- 1.81 0.000% * 0.3211% (0.46 0.02 0.02) = 0.000% QG2 VAL 47 - HN CYS 121 23.06 +/- 1.61 0.000% * 0.5466% (0.78 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 122 22.09 +/- 1.80 0.000% * 0.2991% (0.42 0.02 0.02) = 0.000% QG1 VAL 47 - HN CYS 121 22.85 +/- 1.73 0.000% * 0.1146% (0.16 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 122 21.96 +/- 1.61 0.000% * 0.0627% (0.09 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.79, 8.20, 122.46 ppm): 13 chemical-shift based assignments, quality = 0.778, support = 3.23, residual support = 9.82: O HB3 PRO 116 - HN LYS+ 117 2.98 +/- 0.78 45.066% * 93.7826% (0.78 3.26 9.91) = 99.127% kept * O HB2 LYS+ 117 - HN LYS+ 117 3.22 +/- 0.40 25.435% * 0.7185% (0.98 0.02 12.95) = 0.429% O HB3 LYS+ 117 - HN LYS+ 117 3.22 +/- 0.53 25.604% * 0.7121% (0.97 0.02 12.95) = 0.428% HD3 LYS+ 117 - HN LYS+ 117 5.11 +/- 0.77 3.855% * 0.1792% (0.24 0.02 12.95) = 0.016% HB3 LYS+ 113 - HN LYS+ 117 11.45 +/- 1.01 0.016% * 0.7185% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 117 17.62 +/- 3.69 0.013% * 0.7169% (0.98 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 117 16.46 +/- 3.05 0.005% * 0.3780% (0.52 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 117 13.26 +/- 1.13 0.006% * 0.2697% (0.37 0.02 0.02) = 0.000% HG2 PRO 31 - HN LYS+ 117 25.01 +/- 1.69 0.000% * 0.6001% (0.82 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN LYS+ 117 28.05 +/- 1.35 0.000% * 0.6797% (0.93 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 117 27.27 +/- 2.69 0.000% * 0.2954% (0.40 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN LYS+ 117 34.37 +/- 2.59 0.000% * 0.6797% (0.93 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 117 36.58 +/- 2.63 0.000% * 0.2697% (0.37 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 374 (0.85, 8.20, 122.46 ppm): 11 chemical-shift based assignments, quality = 0.498, support = 1.12, residual support = 6.81: * HG2 LYS+ 117 - HN LYS+ 117 4.32 +/- 0.57 31.805% * 48.1530% (0.95 2.13 12.95) = 52.603% kept HG3 LYS+ 117 - HN LYS+ 117 4.46 +/- 0.47 27.477% * 49.8959% (0.98 2.13 12.95) = 47.090% QD1 LEU 90 - HN LYS+ 117 5.06 +/- 1.31 23.529% * 0.3028% (0.63 0.02 0.02) = 0.245% QG1 VAL 94 - HN LYS+ 117 5.55 +/- 1.19 16.490% * 0.1042% (0.22 0.02 0.02) = 0.059% QG2 VAL 122 - HN LYS+ 117 10.45 +/- 1.88 0.528% * 0.1444% (0.30 0.02 0.02) = 0.003% HG2 LYS+ 113 - HN LYS+ 117 12.29 +/- 1.02 0.075% * 0.1301% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN LYS+ 117 12.28 +/- 1.17 0.078% * 0.0722% (0.15 0.02 0.02) = 0.000% QG2 ILE 100 - HN LYS+ 117 18.36 +/- 2.63 0.010% * 0.2839% (0.59 0.02 0.02) = 0.000% HB ILE 101 - HN LYS+ 117 19.23 +/- 2.41 0.005% * 0.4517% (0.95 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 117 21.81 +/- 1.84 0.002% * 0.1969% (0.41 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 117 22.83 +/- 1.63 0.002% * 0.2650% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 375 (8.20, 8.20, 122.46 ppm): 1 diagonal assignment: * HN LYS+ 117 - HN LYS+ 117 (0.93) kept Peak 376 (1.37, 8.20, 122.46 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 0.75, residual support = 1.5: QB ALA 91 - HN LYS+ 117 4.61 +/- 1.27 99.713% * 86.3540% (0.78 0.75 1.50) = 99.992% kept HG2 LYS+ 78 - HN LYS+ 117 20.09 +/- 4.24 0.139% * 2.8506% (0.97 0.02 0.02) = 0.005% HB3 LYS+ 20 - HN LYS+ 117 18.53 +/- 1.81 0.049% * 2.4948% (0.85 0.02 0.02) = 0.001% HG13 ILE 19 - HN LYS+ 117 19.05 +/- 1.38 0.040% * 1.6283% (0.55 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 117 21.81 +/- 1.84 0.020% * 1.4609% (0.50 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN LYS+ 117 24.10 +/- 2.97 0.011% * 1.7444% (0.59 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 117 21.15 +/- 2.07 0.021% * 0.8877% (0.30 0.02 0.02) = 0.000% QG2 THR 39 - HN LYS+ 117 26.32 +/- 2.59 0.007% * 2.5793% (0.88 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Peak 377 (4.78, 8.20, 122.46 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 2.36, residual support = 9.9: * O HA PRO 116 - HN LYS+ 117 2.96 +/- 0.56 88.010% * 98.3016% (0.98 2.36 9.91) = 99.889% kept HA ASP- 115 - HN LYS+ 117 5.30 +/- 1.15 11.930% * 0.8025% (0.95 0.02 0.02) = 0.111% HA LYS+ 113 - HN LYS+ 117 10.84 +/- 0.82 0.060% * 0.7676% (0.90 0.02 0.02) = 0.001% HA VAL 40 - HN LYS+ 117 26.60 +/- 2.35 0.000% * 0.1283% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 378 (4.36, 8.20, 122.46 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 2.13, residual support = 13.0: * O HA LYS+ 117 - HN LYS+ 117 2.68 +/- 0.30 99.668% * 95.1218% (0.98 2.13 12.95) = 99.999% kept HA VAL 94 - HN LYS+ 117 7.45 +/- 1.14 0.331% * 0.3043% (0.33 0.02 0.02) = 0.001% HA2 GLY 26 - HN LYS+ 117 30.16 +/- 2.05 0.000% * 0.8745% (0.96 0.02 0.02) = 0.000% HA THR 38 - HN LYS+ 117 30.30 +/- 2.92 0.000% * 0.6818% (0.75 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 117 30.30 +/- 3.42 0.000% * 0.5051% (0.55 0.02 0.02) = 0.000% HA1 GLY 26 - HN LYS+ 117 31.74 +/- 2.09 0.000% * 0.8236% (0.90 0.02 0.02) = 0.000% HA LYS+ 60 - HN LYS+ 117 36.43 +/- 2.30 0.000% * 0.5772% (0.63 0.02 0.02) = 0.000% HB THR 61 - HN LYS+ 117 34.10 +/- 2.82 0.000% * 0.3668% (0.40 0.02 0.02) = 0.000% HA ASN 57 - HN LYS+ 117 36.78 +/- 1.85 0.000% * 0.4694% (0.52 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 117 35.36 +/- 2.48 0.000% * 0.2754% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 379 (8.70, 8.71, 122.58 ppm): 1 diagonal assignment: * HN VAL 40 - HN VAL 40 (0.86) kept Peak 380 (2.47, 8.71, 122.58 ppm): 5 chemical-shift based assignments, quality = 0.935, support = 4.26, residual support = 25.8: * O HB VAL 40 - HN VAL 40 3.24 +/- 0.47 99.841% * 99.1950% (0.94 4.26 25.78) = 100.000% kept HG3 PRO 35 - HN VAL 40 12.67 +/- 0.94 0.039% * 0.2022% (0.41 0.02 0.02) = 0.000% HG3 GLU- 45 - HN VAL 40 10.85 +/- 1.28 0.107% * 0.0666% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 40 15.38 +/- 0.67 0.011% * 0.4136% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN VAL 40 21.53 +/- 2.79 0.002% * 0.1226% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 381 (0.88, 8.71, 122.58 ppm): 15 chemical-shift based assignments, quality = 0.989, support = 3.46, residual support = 25.8: * QG1 VAL 40 - HN VAL 40 2.21 +/- 0.41 98.903% * 95.5132% (0.99 3.46 25.78) = 99.998% kept QD1 LEU 67 - HN VAL 40 6.93 +/- 1.77 1.000% * 0.1703% (0.31 0.02 0.02) = 0.002% QG2 VAL 47 - HN VAL 40 10.45 +/- 1.26 0.016% * 0.5470% (0.98 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 40 8.88 +/- 0.68 0.043% * 0.1376% (0.25 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 40 11.99 +/- 2.03 0.015% * 0.3347% (0.60 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 40 10.44 +/- 1.17 0.013% * 0.2071% (0.37 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 40 16.16 +/- 4.46 0.003% * 0.4419% (0.79 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 40 13.45 +/- 1.10 0.004% * 0.2773% (0.50 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 40 18.85 +/- 3.27 0.002% * 0.2269% (0.41 0.02 0.02) = 0.000% QG1 VAL 122 - HN VAL 40 19.83 +/- 2.25 0.000% * 0.5095% (0.91 0.02 0.02) = 0.000% QG2 VAL 122 - HN VAL 40 19.71 +/- 2.98 0.000% * 0.4950% (0.89 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 40 23.54 +/- 4.75 0.000% * 0.5507% (0.99 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 40 17.34 +/- 1.47 0.001% * 0.1229% (0.22 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 40 22.04 +/- 4.14 0.000% * 0.1534% (0.27 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 40 26.08 +/- 3.24 0.000% * 0.3125% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.73, 8.71, 122.58 ppm): 4 chemical-shift based assignments, quality = 0.275, support = 4.36, residual support = 25.8: * O HA VAL 40 - HN VAL 40 2.78 +/- 0.02 99.959% * 96.9411% (0.27 4.36 25.78) = 99.999% kept HA PRO 31 - HN VAL 40 10.55 +/- 0.65 0.036% * 1.4775% (0.91 0.02 0.02) = 0.001% HA2 GLY 30 - HN VAL 40 14.65 +/- 0.61 0.005% * 1.0354% (0.64 0.02 0.02) = 0.000% HA MET 118 - HN VAL 40 29.29 +/- 3.21 0.000% * 0.5460% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 383 (3.43, 8.71, 122.58 ppm): 7 chemical-shift based assignments, quality = 0.989, support = 1.05, residual support = 2.1: * O HA THR 39 - HN VAL 40 2.34 +/- 0.42 99.947% * 94.6026% (0.99 1.05 2.10) = 99.999% kept HB2 SER 69 - HN VAL 40 9.51 +/- 1.50 0.045% * 1.7096% (0.94 0.02 0.02) = 0.001% HA VAL 62 - HN VAL 40 14.04 +/- 1.16 0.003% * 1.0962% (0.60 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 40 15.38 +/- 0.34 0.003% * 0.2903% (0.16 0.02 0.02) = 0.000% HB THR 79 - HN VAL 40 21.07 +/- 2.98 0.000% * 1.6683% (0.91 0.02 0.02) = 0.000% HA VAL 80 - HN VAL 40 18.56 +/- 4.12 0.001% * 0.3165% (0.17 0.02 0.02) = 0.000% HB3 TRP 51 - HN VAL 40 18.98 +/- 0.79 0.001% * 0.3165% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 384 (8.16, 8.71, 122.58 ppm): 4 chemical-shift based assignments, quality = 0.989, support = 4.07, residual support = 23.3: * T HN SER 41 - HN VAL 40 2.66 +/- 0.08 99.950% * 99.4674% (0.99 4.07 23.29) = 100.000% kept HN ALA 33 - HN VAL 40 9.91 +/- 0.79 0.049% * 0.0754% (0.15 0.02 0.02) = 0.000% HN SER 77 - HN VAL 40 18.98 +/- 1.99 0.001% * 0.3355% (0.68 0.02 0.02) = 0.000% HN ASN 119 - HN VAL 40 28.72 +/- 2.83 0.000% * 0.1218% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 385 (0.71, 8.71, 122.58 ppm): 11 chemical-shift based assignments, quality = 0.718, support = 4.15, residual support = 25.8: * QG2 VAL 40 - HN VAL 40 2.46 +/- 0.66 99.412% * 96.7883% (0.72 4.15 25.78) = 99.998% kept HG LEU 67 - HN VAL 40 8.11 +/- 1.90 0.265% * 0.4667% (0.72 0.02 0.02) = 0.001% QD1 ILE 68 - HN VAL 40 8.15 +/- 0.65 0.146% * 0.3128% (0.48 0.02 0.02) = 0.000% QG2 ILE 48 - HN VAL 40 11.25 +/- 0.43 0.027% * 0.6427% (0.99 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 40 10.03 +/- 0.79 0.076% * 0.1787% (0.27 0.02 0.02) = 0.000% QG2 ILE 101 - HN VAL 40 13.60 +/- 1.07 0.009% * 0.6300% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN VAL 40 13.88 +/- 2.63 0.030% * 0.1272% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - HN VAL 40 11.79 +/- 1.03 0.022% * 0.1272% (0.20 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 40 13.45 +/- 1.10 0.008% * 0.0920% (0.14 0.02 0.02) = 0.000% HG2 PRO 59 - HN VAL 40 18.91 +/- 1.89 0.001% * 0.4912% (0.76 0.02 0.02) = 0.000% QG2 VAL 94 - HN VAL 40 17.90 +/- 1.43 0.004% * 0.1431% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 386 (4.95, 8.71, 122.58 ppm): 1 chemical-shift based assignment, quality = 0.173, support = 0.02, residual support = 0.02: HA HIS+ 98 - HN VAL 40 12.29 +/- 1.33 100.000% *100.0000% (0.17 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.79 A, eliminated. Peak unassigned. Peak 387 (8.25, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 388 (4.83, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 389 (4.74, 8.27, 122.56 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 390 (8.42, 8.43, 122.24 ppm): 1 diagonal assignment: * HN GLU- 75 - HN GLU- 75 (0.89) kept Peak 391 (2.23, 8.43, 122.24 ppm): 24 chemical-shift based assignments, quality = 0.997, support = 4.0, residual support = 21.1: * HG3 GLU- 75 - HN GLU- 75 3.75 +/- 0.88 88.778% * 95.6714% (1.00 4.00 21.10) = 99.985% kept HG3 GLU- 18 - HN LYS+ 113 6.28 +/- 0.97 10.088% * 0.1122% (0.23 0.02 16.30) = 0.013% HG3 MET 118 - HN LYS+ 113 11.59 +/- 2.95 0.502% * 0.1365% (0.28 0.02 0.02) = 0.001% HB VAL 80 - HN GLU- 75 12.30 +/- 1.33 0.183% * 0.2328% (0.49 0.02 0.02) = 0.001% HG3 GLU- 109 - HN LYS+ 113 12.55 +/- 1.32 0.138% * 0.0795% (0.17 0.02 0.02) = 0.000% HG3 GLU- 75 - HN LYS+ 113 15.47 +/- 2.94 0.062% * 0.1634% (0.34 0.02 0.02) = 0.000% HB VAL 80 - HN LYS+ 113 15.71 +/- 3.21 0.121% * 0.0795% (0.17 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 75 16.55 +/- 2.30 0.024% * 0.3286% (0.69 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 75 18.00 +/- 3.17 0.023% * 0.3095% (0.65 0.02 0.02) = 0.000% HG3 GLU- 107 - HN LYS+ 113 15.80 +/- 1.86 0.042% * 0.1057% (0.22 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 75 19.92 +/- 2.48 0.009% * 0.1842% (0.38 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 75 23.72 +/- 6.83 0.009% * 0.1967% (0.41 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 75 23.18 +/- 3.39 0.003% * 0.3996% (0.83 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 75 23.39 +/- 2.38 0.003% * 0.4149% (0.87 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 75 21.58 +/- 2.63 0.005% * 0.2328% (0.49 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 75 25.00 +/- 2.01 0.002% * 0.2901% (0.61 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 75 30.75 +/- 1.94 0.000% * 0.4416% (0.92 0.02 0.02) = 0.000% HG3 MET 126 - HN LYS+ 113 24.04 +/- 2.50 0.003% * 0.0672% (0.14 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 113 26.10 +/- 3.71 0.001% * 0.0991% (0.21 0.02 0.02) = 0.000% HG2 GLU- 56 - HN LYS+ 113 28.51 +/- 1.82 0.001% * 0.1417% (0.30 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 113 25.60 +/- 1.95 0.001% * 0.0629% (0.13 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 75 28.13 +/- 2.99 0.001% * 0.0738% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 113 31.85 +/- 2.75 0.000% * 0.1508% (0.31 0.02 0.02) = 0.000% HG3 GLU- 54 - HN LYS+ 113 30.87 +/- 2.57 0.000% * 0.0252% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 392 (1.55, 8.43, 122.24 ppm): 20 chemical-shift based assignments, quality = 0.136, support = 4.31, residual support = 23.7: * HG LEU 74 - HN GLU- 75 3.68 +/- 1.03 94.346% * 79.1553% (0.14 4.31 23.70) = 99.961% kept HG LEU 17 - HN LYS+ 113 7.45 +/- 0.96 3.188% * 0.3449% (0.13 0.02 0.02) = 0.015% QG2 VAL 80 - HN GLU- 75 10.38 +/- 1.56 0.545% * 1.5230% (0.56 0.02 0.02) = 0.011% HB ILE 19 - HN LYS+ 113 9.34 +/- 1.19 1.139% * 0.3135% (0.12 0.02 0.02) = 0.005% HB3 LEU 90 - HN LYS+ 113 13.02 +/- 2.13 0.362% * 0.7971% (0.30 0.02 0.02) = 0.004% QG2 VAL 80 - HN LYS+ 113 13.41 +/- 2.74 0.157% * 0.5203% (0.19 0.02 0.02) = 0.001% HG LEU 17 - HN GLU- 75 14.95 +/- 1.76 0.060% * 1.0096% (0.37 0.02 0.02) = 0.001% QG2 THR 24 - HN GLU- 75 17.61 +/- 2.34 0.017% * 2.6663% (0.99 0.02 0.02) = 0.001% HB ILE 19 - HN GLU- 75 15.23 +/- 1.01 0.039% * 0.9176% (0.34 0.02 0.02) = 0.000% HG13 ILE 29 - HN GLU- 75 18.82 +/- 1.83 0.011% * 2.5447% (0.94 0.02 0.02) = 0.000% HB3 LEU 23 - HN GLU- 75 19.36 +/- 2.14 0.010% * 2.4126% (0.89 0.02 0.02) = 0.000% HG13 ILE 29 - HN LYS+ 113 18.63 +/- 2.09 0.014% * 0.8693% (0.32 0.02 0.02) = 0.000% QG2 THR 24 - HN LYS+ 113 20.33 +/- 2.65 0.013% * 0.9108% (0.34 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 113 15.29 +/- 2.24 0.075% * 0.1256% (0.05 0.02 0.02) = 0.000% HB3 LEU 90 - HN GLU- 75 24.29 +/- 2.12 0.003% * 2.3335% (0.87 0.02 0.02) = 0.000% HB3 LEU 23 - HN LYS+ 113 20.70 +/- 1.87 0.008% * 0.8241% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN GLU- 75 23.36 +/- 3.05 0.005% * 1.2061% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN GLU- 75 22.61 +/- 2.85 0.007% * 0.8303% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LYS+ 113 30.80 +/- 3.21 0.001% * 0.4120% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LYS+ 113 29.91 +/- 3.01 0.001% * 0.2836% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 393 (2.02, 8.43, 122.24 ppm): 30 chemical-shift based assignments, quality = 0.173, support = 1.47, residual support = 4.95: O HB3 PRO 112 - HN LYS+ 113 2.85 +/- 0.63 36.611% * 49.5272% (0.34 2.90 9.77) = 50.657% kept O HB2 PRO 112 - HN LYS+ 113 2.69 +/- 0.69 48.388% * 36.3803% (0.34 2.15 9.77) = 49.180% * O HB3 GLU- 75 - HN GLU- 75 3.16 +/- 0.36 13.283% * 0.3989% (0.40 0.02 21.10) = 0.148% HB2 GLU- 18 - HN LYS+ 113 6.53 +/- 1.70 1.508% * 0.3066% (0.31 0.02 16.30) = 0.013% HB VAL 105 - HN LYS+ 113 9.18 +/- 2.42 0.057% * 0.2856% (0.28 0.02 0.02) = 0.000% HG2 PRO 86 - HN LYS+ 113 8.64 +/- 1.44 0.044% * 0.2483% (0.25 0.02 0.02) = 0.000% HG2 PRO 116 - HN LYS+ 113 9.81 +/- 1.10 0.020% * 0.3412% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN LYS+ 113 8.74 +/- 1.10 0.036% * 0.1533% (0.15 0.02 0.02) = 0.000% HG2 GLU- 64 - HN GLU- 75 15.05 +/- 2.62 0.004% * 0.9469% (0.94 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 75 14.41 +/- 2.53 0.003% * 0.8361% (0.83 0.02 0.02) = 0.000% HG3 PRO 86 - HN LYS+ 113 9.26 +/- 1.58 0.031% * 0.0853% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN GLU- 75 14.13 +/- 1.24 0.002% * 0.9469% (0.94 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 75 16.37 +/- 3.00 0.001% * 1.0009% (1.00 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 75 16.44 +/- 2.83 0.001% * 0.9921% (0.99 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 75 17.39 +/- 2.58 0.001% * 0.8977% (0.89 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 75 16.27 +/- 0.99 0.001% * 0.9469% (0.94 0.02 0.02) = 0.000% HB VAL 62 - HN GLU- 75 15.99 +/- 2.41 0.002% * 0.2496% (0.25 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 75 18.32 +/- 2.61 0.001% * 0.6071% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 75 16.50 +/- 2.44 0.001% * 0.4488% (0.45 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 113 16.14 +/- 1.31 0.001% * 0.3234% (0.32 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 113 15.16 +/- 1.72 0.001% * 0.2074% (0.21 0.02 0.02) = 0.000% HB3 GLU- 45 - HN GLU- 75 19.73 +/- 1.71 0.000% * 0.7649% (0.76 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 75 18.40 +/- 1.43 0.000% * 0.7268% (0.72 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 15.34 +/- 2.85 0.002% * 0.1363% (0.14 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 75 21.31 +/- 2.34 0.000% * 0.9987% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 113 19.50 +/- 1.31 0.000% * 0.3234% (0.32 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 75 18.87 +/- 1.83 0.000% * 0.2496% (0.25 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 113 23.99 +/- 2.63 0.000% * 0.3234% (0.32 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 113 24.74 +/- 1.46 0.000% * 0.2613% (0.26 0.02 0.02) = 0.000% HB VAL 62 - HN LYS+ 113 22.73 +/- 1.95 0.000% * 0.0853% (0.08 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.40, 8.43, 122.24 ppm): 18 chemical-shift based assignments, quality = 0.441, support = 4.31, residual support = 23.7: * HG LEU 74 - HN GLU- 75 3.68 +/- 1.03 96.005% * 94.0404% (0.44 4.31 23.70) = 99.985% kept HG2 LYS+ 78 - HN GLU- 75 9.22 +/- 1.99 3.444% * 0.3370% (0.34 0.02 0.02) = 0.013% HD3 LYS+ 20 - HN LYS+ 113 13.45 +/- 1.97 0.155% * 0.3367% (0.34 0.02 0.02) = 0.001% QB ALA 42 - HN GLU- 75 16.25 +/- 0.86 0.029% * 0.7174% (0.72 0.02 0.02) = 0.000% QG2 THR 38 - HN GLU- 75 15.90 +/- 1.69 0.029% * 0.6391% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HN GLU- 75 15.81 +/- 1.29 0.029% * 0.5198% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN GLU- 75 15.06 +/- 1.40 0.050% * 0.2464% (0.25 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 113 15.29 +/- 2.24 0.076% * 0.1492% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN GLU- 75 19.30 +/- 1.97 0.010% * 0.9858% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LYS+ 113 15.69 +/- 1.93 0.082% * 0.0842% (0.08 0.02 0.02) = 0.000% QB ALA 37 - HN GLU- 75 19.11 +/- 1.49 0.010% * 0.6391% (0.65 0.02 0.02) = 0.000% QG2 THR 38 - HN LYS+ 113 17.16 +/- 1.48 0.021% * 0.2183% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN LYS+ 113 18.08 +/- 2.76 0.023% * 0.1151% (0.12 0.02 0.02) = 0.000% QB ALA 42 - HN LYS+ 113 19.71 +/- 1.30 0.009% * 0.2451% (0.25 0.02 0.02) = 0.000% QG2 THR 39 - HN LYS+ 113 20.16 +/- 1.88 0.010% * 0.1776% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN GLU- 75 21.69 +/- 2.92 0.006% * 0.2464% (0.25 0.02 0.02) = 0.000% QB ALA 37 - HN LYS+ 113 21.51 +/- 1.63 0.005% * 0.2183% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN LYS+ 113 21.04 +/- 1.51 0.008% * 0.0842% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 395 (1.89, 8.43, 122.24 ppm): 20 chemical-shift based assignments, quality = 0.338, support = 1.8, residual support = 16.2: HG2 GLU- 18 - HN LYS+ 113 4.85 +/- 1.01 71.466% * 80.1300% (0.34 1.81 16.30) = 99.475% kept HB3 GLN 102 - HN GLU- 75 6.83 +/- 0.84 14.013% * 1.4688% (0.56 0.02 31.38) = 0.358% HG3 LYS+ 120 - HN LYS+ 113 12.29 +/- 3.88 9.961% * 0.6088% (0.23 0.02 0.02) = 0.105% HB3 MET 118 - HN LYS+ 113 11.60 +/- 2.76 3.534% * 0.6773% (0.26 0.02 0.02) = 0.042% HB3 ARG+ 84 - HN GLU- 75 13.41 +/- 1.48 0.232% * 1.6783% (0.65 0.02 0.02) = 0.007% HB3 CYS 123 - HN GLU- 75 19.57 +/- 4.78 0.082% * 2.4542% (0.94 0.02 0.02) = 0.003% HB3 ARG+ 84 - HN LYS+ 113 12.94 +/- 1.97 0.243% * 0.5733% (0.22 0.02 0.02) = 0.002% HG2 GLU- 18 - HN GLU- 75 16.63 +/- 2.09 0.050% * 2.5886% (1.00 0.02 0.02) = 0.002% HB3 GLN 102 - HN LYS+ 113 14.74 +/- 3.00 0.188% * 0.5018% (0.19 0.02 0.02) = 0.002% HG3 LYS+ 120 - HN GLU- 75 20.27 +/- 3.96 0.040% * 1.7821% (0.69 0.02 0.02) = 0.001% HB3 CYS 123 - HN LYS+ 113 16.60 +/- 2.45 0.076% * 0.8384% (0.32 0.02 0.02) = 0.001% HD3 LYS+ 63 - HN GLU- 75 16.78 +/- 3.72 0.057% * 0.9737% (0.37 0.02 0.02) = 0.001% HB3 MET 118 - HN GLU- 75 23.36 +/- 3.44 0.016% * 1.9827% (0.76 0.02 0.02) = 0.001% HB2 LEU 23 - HN GLU- 75 19.17 +/- 2.12 0.017% * 0.4544% (0.17 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 75 26.65 +/- 3.05 0.002% * 1.5736% (0.61 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 75 24.36 +/- 2.16 0.004% * 0.5134% (0.20 0.02 0.02) = 0.000% HB2 LEU 23 - HN LYS+ 113 20.85 +/- 2.56 0.014% * 0.1552% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LYS+ 113 27.35 +/- 2.54 0.002% * 0.3326% (0.13 0.02 0.02) = 0.000% HB3 GLU- 54 - HN LYS+ 113 29.66 +/- 2.46 0.001% * 0.5375% (0.21 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LYS+ 113 29.36 +/- 2.15 0.002% * 0.1754% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.17 A, kept. Peak 396 (0.82, 8.43, 122.24 ppm): 24 chemical-shift based assignments, quality = 0.344, support = 4.28, residual support = 23.5: * HG LEU 74 - HN GLU- 75 3.68 +/- 1.03 37.469% * 88.3201% (0.35 4.31 23.70) = 99.321% kept HG3 LYS+ 113 - HN LYS+ 113 3.99 +/- 0.82 19.025% * 0.4030% (0.34 0.02 10.82) = 0.230% HG2 LYS+ 113 - HN LYS+ 113 4.17 +/- 0.71 17.202% * 0.3812% (0.32 0.02 10.82) = 0.197% QG1 VAL 94 - HN LYS+ 113 5.29 +/- 1.63 11.618% * 0.3950% (0.33 0.02 0.14) = 0.138% QD1 ILE 100 - HN GLU- 75 5.61 +/- 1.44 9.740% * 0.2335% (0.20 0.02 0.02) = 0.068% QB ALA 93 - HN LYS+ 113 7.83 +/- 2.21 3.253% * 0.1961% (0.17 0.02 0.02) = 0.019% QD2 LEU 67 - HN GLU- 75 7.69 +/- 1.19 0.559% * 0.8103% (0.69 0.02 0.02) = 0.014% QD2 LEU 17 - HN LYS+ 113 6.93 +/- 0.93 0.828% * 0.3950% (0.33 0.02 0.02) = 0.010% QD2 LEU 17 - HN GLU- 75 11.92 +/- 1.52 0.051% * 1.1563% (0.98 0.02 0.02) = 0.002% QG1 VAL 94 - HN GLU- 75 14.66 +/- 1.84 0.012% * 1.1563% (0.98 0.02 0.02) = 0.000% QB ALA 93 - HN GLU- 75 15.26 +/- 2.43 0.019% * 0.5742% (0.49 0.02 0.02) = 0.000% QD1 ILE 100 - HN LYS+ 113 12.57 +/- 2.86 0.127% * 0.0797% (0.07 0.02 0.02) = 0.000% QD2 LEU 90 - HN LYS+ 113 11.65 +/- 1.71 0.025% * 0.3720% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN GLU- 75 19.14 +/- 3.12 0.003% * 1.1797% (1.00 0.02 0.02) = 0.000% QD1 ILE 29 - HN GLU- 75 16.58 +/- 1.69 0.004% * 0.8103% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN GLU- 75 19.34 +/- 2.99 0.003% * 1.1159% (0.94 0.02 0.02) = 0.000% QD2 LEU 67 - HN LYS+ 113 15.10 +/- 1.38 0.009% * 0.2768% (0.23 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 113 15.29 +/- 2.24 0.011% * 0.1401% (0.12 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 113 16.16 +/- 1.56 0.005% * 0.2768% (0.23 0.02 0.02) = 0.000% QD2 LEU 90 - HN GLU- 75 20.76 +/- 2.12 0.001% * 1.0890% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN LYS+ 113 13.68 +/- 2.06 0.014% * 0.1005% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN LYS+ 113 13.63 +/- 2.22 0.020% * 0.0622% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN GLU- 75 25.37 +/- 3.28 0.001% * 0.2941% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 75 25.53 +/- 3.37 0.001% * 0.1820% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 397 (8.48, 8.50, 122.19 ppm): 1 diagonal assignment: * HN LYS+ 113 - HN LYS+ 113 (0.07) kept Peak 398 (4.72, 8.50, 122.19 ppm): 2 chemical-shift based assignments, quality = 0.102, support = 0.0135, residual support = 0.0135: HA2 GLY 30 - HN LYS+ 113 13.62 +/- 1.37 69.157% * 48.2230% (0.15 0.02 0.02) = 67.620% kept HA PRO 31 - HN LYS+ 113 15.63 +/- 1.21 30.843% * 51.7770% (0.16 0.02 0.02) = 32.380% Distance limit 5.50 A violated in 20 structures by 8.12 A, eliminated. Peak unassigned. Peak 399 (4.81, 8.50, 122.19 ppm): 3 chemical-shift based assignments, quality = 0.0406, support = 2.62, residual support = 10.8: * O HA LYS+ 113 - HN LYS+ 113 2.72 +/- 0.23 99.734% * 94.7777% (0.04 2.62 10.82) = 99.993% kept HA MET 97 - HN LYS+ 113 8.23 +/- 1.35 0.258% * 2.3222% (0.13 0.02 0.02) = 0.006% HA GLU- 107 - HN LYS+ 113 13.90 +/- 1.71 0.009% * 2.9001% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 400 (1.84, 8.50, 122.19 ppm): 9 chemical-shift based assignments, quality = 0.163, support = 2.9, residual support = 9.77: * HG3 PRO 112 - HN LYS+ 113 3.91 +/- 0.87 95.853% * 96.4834% (0.16 2.90 9.77) = 99.982% kept HB2 PRO 104 - HN LYS+ 113 7.67 +/- 1.50 3.783% * 0.4039% (0.10 0.02 0.02) = 0.017% HB2 GLU- 109 - HN LYS+ 113 12.58 +/- 1.62 0.216% * 0.1660% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 113 14.33 +/- 2.11 0.089% * 0.3503% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN LYS+ 113 17.82 +/- 2.10 0.028% * 0.6426% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN LYS+ 113 18.26 +/- 1.82 0.018% * 0.4308% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 113 20.67 +/- 2.52 0.010% * 0.2271% (0.06 0.02 0.02) = 0.000% HB3 PRO 59 - HN LYS+ 113 29.92 +/- 3.24 0.002% * 0.6659% (0.16 0.02 0.02) = 0.000% HB2 PRO 59 - HN LYS+ 113 29.75 +/- 3.04 0.002% * 0.6299% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 401 (4.40, 8.50, 122.19 ppm): 10 chemical-shift based assignments, quality = 0.154, support = 0.0192, residual support = 0.0192: HA THR 95 - HN LYS+ 113 5.83 +/- 1.34 92.438% * 19.6403% (0.16 0.02 0.02) = 96.238% kept HA CYS 121 - HN LYS+ 113 10.76 +/- 2.34 5.815% * 7.5201% (0.06 0.02 0.02) = 2.318% HA SER 88 - HN LYS+ 113 15.20 +/- 2.17 1.300% * 17.9698% (0.15 0.02 0.02) = 1.238% HA LYS+ 66 - HN LYS+ 113 18.93 +/- 1.76 0.240% * 8.2375% (0.07 0.02 0.02) = 0.105% HA THR 24 - HN LYS+ 113 22.48 +/- 2.61 0.086% * 13.7636% (0.11 0.02 0.02) = 0.063% HA TRP 51 - HN LYS+ 113 27.37 +/- 2.54 0.020% * 11.3441% (0.09 0.02 0.02) = 0.012% HA ALA 37 - HN LYS+ 113 24.05 +/- 1.80 0.029% * 6.1844% (0.05 0.02 0.02) = 0.009% HA THR 38 - HN LYS+ 113 23.19 +/- 1.43 0.039% * 3.5091% (0.03 0.02 0.02) = 0.007% HA ASN 57 - HN LYS+ 113 28.71 +/- 2.16 0.014% * 6.8348% (0.06 0.02 0.02) = 0.005% HA LYS+ 60 - HN LYS+ 113 28.60 +/- 2.49 0.019% * 4.9963% (0.04 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 10 structures by 0.76 A, eliminated. Peak unassigned. Peak 402 (2.20, 8.50, 122.19 ppm): 16 chemical-shift based assignments, quality = 0.163, support = 2.96, residual support = 10.8: * O HB2 LYS+ 113 - HN LYS+ 113 2.74 +/- 0.67 97.587% * 95.3197% (0.16 2.96 10.82) = 99.993% kept HB3 PRO 104 - HN LYS+ 113 7.65 +/- 1.48 1.223% * 0.2883% (0.07 0.02 0.02) = 0.004% HG3 GLU- 18 - HN LYS+ 113 6.28 +/- 0.97 0.919% * 0.2644% (0.07 0.02 16.30) = 0.003% HG3 MET 118 - HN LYS+ 113 11.59 +/- 2.95 0.165% * 0.1788% (0.05 0.02 0.02) = 0.000% HB VAL 99 - HN LYS+ 113 12.97 +/- 2.84 0.035% * 0.4915% (0.12 0.02 0.02) = 0.000% HG3 GLU- 109 - HN LYS+ 113 12.55 +/- 1.32 0.035% * 0.3901% (0.10 0.02 0.02) = 0.000% HB2 ASP- 82 - HN LYS+ 113 13.89 +/- 2.81 0.012% * 0.1788% (0.05 0.02 0.02) = 0.000% HG3 GLU- 107 - HN LYS+ 113 15.80 +/- 1.86 0.006% * 0.2883% (0.07 0.02 0.02) = 0.000% HG2 GLN 102 - HN LYS+ 113 15.14 +/- 2.24 0.008% * 0.1604% (0.04 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 113 15.34 +/- 2.85 0.008% * 0.1176% (0.03 0.02 0.02) = 0.000% HG2 MET 126 - HN LYS+ 113 23.79 +/- 2.67 0.001% * 0.6083% (0.15 0.02 0.02) = 0.000% HG3 MET 126 - HN LYS+ 113 24.04 +/- 2.50 0.001% * 0.4418% (0.11 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 113 26.10 +/- 3.71 0.000% * 0.3130% (0.08 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 113 25.60 +/- 1.95 0.000% * 0.2112% (0.05 0.02 0.02) = 0.000% HG3 GLU- 54 - HN LYS+ 113 30.87 +/- 2.57 0.000% * 0.6206% (0.16 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 113 31.85 +/- 2.75 0.000% * 0.1273% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 403 (4.26, 8.50, 122.19 ppm): 13 chemical-shift based assignments, quality = 0.13, support = 1.14, residual support = 2.07: HA2 GLY 114 - HN LYS+ 113 4.95 +/- 0.48 89.265% * 84.6163% (0.13 1.15 2.08) = 99.816% kept HA SER 85 - HN LYS+ 113 9.26 +/- 1.97 6.189% * 1.4762% (0.13 0.02 0.02) = 0.121% HA ARG+ 84 - HN LYS+ 113 11.54 +/- 2.11 1.504% * 1.6533% (0.15 0.02 0.02) = 0.033% HA THR 106 - HN LYS+ 113 11.95 +/- 1.94 1.731% * 0.5690% (0.05 0.02 0.02) = 0.013% HA ALA 91 - HN LYS+ 113 13.23 +/- 2.30 0.362% * 1.4089% (0.12 0.02 0.02) = 0.007% HA GLU- 75 - HN LYS+ 113 16.41 +/- 2.89 0.191% * 1.8394% (0.16 0.02 0.02) = 0.005% HA LYS+ 108 - HN LYS+ 113 14.24 +/- 1.70 0.289% * 0.9699% (0.09 0.02 0.02) = 0.004% HA LEU 90 - HN LYS+ 113 13.20 +/- 1.73 0.440% * 0.3648% (0.03 0.02 0.02) = 0.002% HA VAL 65 - HN LYS+ 113 22.51 +/- 2.07 0.014% * 1.5991% (0.14 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 113 27.99 +/- 2.83 0.005% * 1.4762% (0.13 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 113 28.65 +/- 1.96 0.003% * 1.6533% (0.15 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 113 28.66 +/- 2.57 0.004% * 0.8973% (0.08 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 113 30.81 +/- 2.45 0.002% * 1.4762% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Not enough quality. Peak unassigned. Peak 404 (4.79, 8.45, 122.40 ppm): 10 chemical-shift based assignments, quality = 0.661, support = 2.62, residual support = 10.8: * O HA LYS+ 113 - HN LYS+ 113 2.72 +/- 0.23 99.162% * 97.1251% (0.66 2.62 10.82) = 99.997% kept HA ASP- 115 - HN LYS+ 113 7.19 +/- 1.07 0.464% * 0.4347% (0.39 0.02 0.02) = 0.002% HA PRO 116 - HN LYS+ 113 9.71 +/- 1.63 0.086% * 0.5676% (0.51 0.02 0.02) = 0.001% HA MET 97 - HN LYS+ 113 8.23 +/- 1.35 0.256% * 0.1447% (0.13 0.02 0.02) = 0.000% HA GLU- 107 - HN LYS+ 113 13.90 +/- 1.71 0.009% * 0.4022% (0.36 0.02 0.02) = 0.000% HA MET 97 - HN GLU- 75 12.84 +/- 1.60 0.017% * 0.0838% (0.07 0.02 0.02) = 0.000% HA LYS+ 113 - HN GLU- 75 17.85 +/- 2.56 0.002% * 0.4289% (0.38 0.02 0.02) = 0.000% HA GLU- 107 - HN GLU- 75 17.50 +/- 2.92 0.003% * 0.2328% (0.21 0.02 0.02) = 0.000% HA ASP- 115 - HN GLU- 75 21.16 +/- 2.62 0.001% * 0.2516% (0.22 0.02 0.02) = 0.000% HA PRO 116 - HN GLU- 75 22.06 +/- 2.02 0.000% * 0.3285% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 406 (0.83, 8.45, 122.40 ppm): 24 chemical-shift based assignments, quality = 0.149, support = 4.17, residual support = 23.0: HG LEU 74 - HN GLU- 75 3.68 +/- 1.03 36.978% * 79.5017% (0.15 4.31 23.70) = 96.869% kept HG3 LYS+ 113 - HN LYS+ 113 3.99 +/- 0.82 20.238% * 1.6770% (0.70 0.02 10.82) = 1.118% HG2 LYS+ 113 - HN LYS+ 113 4.17 +/- 0.71 18.157% * 1.7728% (0.74 0.02 10.82) = 1.061% QG1 VAL 94 - HN LYS+ 113 5.29 +/- 1.63 13.544% * 1.7571% (0.73 0.02 0.14) = 0.784% QB ALA 93 - HN LYS+ 113 7.83 +/- 2.21 3.339% * 0.5472% (0.23 0.02 0.02) = 0.060% QD2 LEU 17 - HN LYS+ 113 6.93 +/- 0.93 1.151% * 1.5378% (0.64 0.02 0.02) = 0.058% HB ILE 101 - HN GLU- 75 5.82 +/- 1.61 5.733% * 0.1797% (0.07 0.02 29.11) = 0.034% QD2 LEU 67 - HN GLU- 75 7.69 +/- 1.19 0.591% * 0.4995% (0.21 0.02 0.02) = 0.010% QD2 LEU 17 - HN GLU- 75 11.92 +/- 1.52 0.054% * 0.8901% (0.37 0.02 0.02) = 0.002% QD2 LEU 90 - HN LYS+ 113 11.65 +/- 1.71 0.026% * 1.3548% (0.56 0.02 0.02) = 0.001% HB ILE 101 - HN LYS+ 113 13.18 +/- 3.12 0.070% * 0.3105% (0.13 0.02 0.02) = 0.001% HG3 LYS+ 117 - HN LYS+ 113 13.63 +/- 2.22 0.027% * 0.4929% (0.20 0.02 0.02) = 0.000% QG1 VAL 94 - HN GLU- 75 14.66 +/- 1.84 0.013% * 1.0170% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN LYS+ 113 13.68 +/- 2.06 0.018% * 0.7288% (0.30 0.02 0.02) = 0.000% QD1 ILE 29 - HN LYS+ 113 16.16 +/- 1.56 0.006% * 1.5378% (0.64 0.02 0.02) = 0.000% QD2 LEU 67 - HN LYS+ 113 15.10 +/- 1.38 0.010% * 0.8629% (0.36 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 113 15.29 +/- 2.24 0.012% * 0.6378% (0.27 0.02 0.02) = 0.000% QB ALA 93 - HN GLU- 75 15.26 +/- 2.43 0.020% * 0.3167% (0.13 0.02 0.02) = 0.000% QD1 ILE 29 - HN GLU- 75 16.58 +/- 1.69 0.005% * 0.8901% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN GLU- 75 19.14 +/- 3.12 0.004% * 0.9707% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN GLU- 75 19.34 +/- 2.99 0.003% * 1.0261% (0.43 0.02 0.02) = 0.000% QD2 LEU 90 - HN GLU- 75 20.76 +/- 2.12 0.001% * 0.7842% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN GLU- 75 25.37 +/- 3.28 0.001% * 0.4218% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN GLU- 75 25.53 +/- 3.37 0.001% * 0.2853% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 407 (4.30, 8.45, 122.40 ppm): 22 chemical-shift based assignments, quality = 0.303, support = 4.05, residual support = 9.77: * O HA PRO 112 - HN LYS+ 113 2.89 +/- 0.41 98.822% * 91.3244% (0.30 4.05 9.77) = 99.992% kept HA PRO 104 - HN LYS+ 113 9.05 +/- 2.01 0.436% * 1.0380% (0.70 0.02 0.02) = 0.005% HA SER 85 - HN LYS+ 113 9.26 +/- 1.97 0.409% * 0.3051% (0.20 0.02 0.02) = 0.001% HA THR 106 - HN LYS+ 113 11.95 +/- 1.94 0.054% * 0.8386% (0.56 0.02 0.02) = 0.000% HA PRO 104 - HN GLU- 75 11.72 +/- 1.75 0.060% * 0.6008% (0.40 0.02 0.02) = 0.000% HA LEU 90 - HN LYS+ 113 13.20 +/- 1.73 0.023% * 0.9841% (0.66 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 113 11.54 +/- 2.11 0.078% * 0.2171% (0.15 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 113 13.23 +/- 2.30 0.039% * 0.3387% (0.23 0.02 0.02) = 0.000% HA THR 106 - HN GLU- 75 15.17 +/- 2.33 0.010% * 0.4854% (0.33 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 75 12.93 +/- 1.61 0.030% * 0.1257% (0.08 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 75 12.71 +/- 1.67 0.022% * 0.1414% (0.09 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 113 17.52 +/- 1.46 0.003% * 0.7537% (0.51 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 75 15.40 +/- 1.54 0.008% * 0.1766% (0.12 0.02 0.02) = 0.000% HA PRO 112 - HN GLU- 75 17.09 +/- 2.78 0.005% * 0.2611% (0.18 0.02 0.02) = 0.000% HA ILE 29 - HN GLU- 75 19.94 +/- 1.49 0.001% * 0.4363% (0.29 0.02 0.02) = 0.000% HA LEU 90 - HN GLU- 75 24.03 +/- 2.32 0.000% * 0.5696% (0.38 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 113 22.51 +/- 2.07 0.001% * 0.2443% (0.16 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 75 23.27 +/- 2.77 0.001% * 0.1960% (0.13 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 75 22.01 +/- 2.98 0.001% * 0.1766% (0.12 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 113 27.99 +/- 2.83 0.000% * 0.3051% (0.20 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 113 30.81 +/- 2.45 0.000% * 0.3051% (0.20 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 75 29.19 +/- 1.94 0.000% * 0.1766% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 408 (4.25, 8.43, 122.17 ppm): 30 chemical-shift based assignments, quality = 0.688, support = 3.4, residual support = 21.0: * O HA GLU- 75 - HN GLU- 75 2.65 +/- 0.28 95.583% * 84.3449% (0.69 3.42 21.10) = 99.617% kept HA2 GLY 114 - HN LYS+ 113 4.95 +/- 0.48 3.264% * 9.4674% (0.23 1.15 2.08) = 0.382% HA GLU- 18 - HN LYS+ 113 6.30 +/- 0.96 0.821% * 0.0693% (0.10 0.02 16.30) = 0.001% HA SER 85 - HN LYS+ 113 9.26 +/- 1.97 0.213% * 0.0520% (0.07 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 113 11.54 +/- 2.11 0.057% * 0.0693% (0.10 0.02 0.02) = 0.000% HA VAL 65 - HN GLU- 75 12.71 +/- 1.67 0.011% * 0.2551% (0.36 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 75 12.93 +/- 1.61 0.010% * 0.2795% (0.39 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 113 14.24 +/- 1.70 0.008% * 0.1626% (0.23 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 75 18.89 +/- 2.18 0.001% * 0.6663% (0.93 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 113 16.41 +/- 2.89 0.007% * 0.1224% (0.17 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 75 16.38 +/- 2.02 0.003% * 0.2795% (0.39 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 75 15.40 +/- 1.54 0.004% * 0.2098% (0.29 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 113 13.23 +/- 2.30 0.013% * 0.0468% (0.07 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 75 20.22 +/- 2.77 0.001% * 0.6561% (0.92 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 75 22.39 +/- 2.54 0.000% * 0.6431% (0.90 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 75 24.18 +/- 2.55 0.000% * 0.6275% (0.88 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 75 18.40 +/- 1.17 0.001% * 0.1049% (0.15 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLU- 75 22.01 +/- 2.98 0.001% * 0.2098% (0.29 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 75 23.27 +/- 2.77 0.000% * 0.1890% (0.26 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 75 23.78 +/- 1.58 0.000% * 0.3048% (0.43 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 75 28.67 +/- 2.38 0.000% * 0.3577% (0.50 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 113 22.51 +/- 2.07 0.000% * 0.0632% (0.09 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 113 28.66 +/- 2.57 0.000% * 0.1594% (0.22 0.02 0.02) = 0.000% HA PRO 52 - HN GLU- 75 29.19 +/- 1.94 0.000% * 0.2098% (0.29 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 113 28.65 +/- 1.96 0.000% * 0.1555% (0.22 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 113 26.25 +/- 1.51 0.000% * 0.0755% (0.11 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 113 23.43 +/- 1.35 0.000% * 0.0260% (0.04 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 113 27.99 +/- 2.83 0.000% * 0.0520% (0.07 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 113 31.35 +/- 2.35 0.000% * 0.0887% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 113 30.81 +/- 2.45 0.000% * 0.0520% (0.07 0.02 0.02) = 0.000% Distance limit 5.24 A violated in 0 structures by 0.00 A, kept. Peak 409 (8.42, 8.43, 122.17 ppm): 1 diagonal assignment: * HN GLU- 75 - HN GLU- 75 (0.79) kept Peak 412 (7.81, 7.81, 122.18 ppm): 1 diagonal assignment: * HN LYS+ 55 - HN LYS+ 55 (0.96) kept Peak 413 (1.76, 7.81, 122.18 ppm): 7 chemical-shift based assignments, quality = 0.563, support = 1.72, residual support = 1.72: * HB3 ARG+ 53 - HN LYS+ 55 4.25 +/- 0.11 96.711% * 93.8089% (0.56 1.72 1.72) = 99.981% kept HB3 GLU- 50 - HN LYS+ 55 8.19 +/- 1.53 3.239% * 0.5369% (0.28 0.02 0.02) = 0.019% HG2 PRO 31 - HN LYS+ 55 15.58 +/- 1.38 0.047% * 0.3382% (0.17 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 55 26.04 +/- 1.54 0.002% * 1.0933% (0.56 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 55 30.44 +/- 3.41 0.001% * 1.9139% (0.99 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 55 32.41 +/- 1.21 0.001% * 1.9267% (0.99 0.02 0.02) = 0.000% HB3 PRO 116 - HN LYS+ 55 37.09 +/- 2.22 0.000% * 0.3821% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 414 (9.06, 7.81, 122.18 ppm): 2 chemical-shift based assignments, quality = 0.831, support = 4.24, residual support = 17.7: * T HN GLU- 54 - HN LYS+ 55 2.16 +/- 0.35 99.999% * 99.5915% (0.83 4.24 17.72) = 100.000% kept HN LYS+ 66 - HN LYS+ 55 16.56 +/- 1.56 0.001% * 0.4085% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 415 (1.93, 7.81, 122.18 ppm): 16 chemical-shift based assignments, quality = 0.602, support = 4.25, residual support = 19.6: * O HB3 LYS+ 55 - HN LYS+ 55 3.58 +/- 0.43 49.422% * 93.9665% (0.60 4.26 19.65) = 99.779% kept HB3 GLU- 54 - HN LYS+ 55 3.68 +/- 0.55 47.099% * 0.1813% (0.25 0.02 17.72) = 0.183% HB3 GLU- 56 - HN LYS+ 55 5.79 +/- 0.80 3.348% * 0.4994% (0.68 0.02 18.48) = 0.036% HB2 LEU 23 - HN LYS+ 55 10.31 +/- 0.99 0.095% * 0.5280% (0.72 0.02 0.02) = 0.001% HB ILE 29 - HN LYS+ 55 13.29 +/- 1.25 0.022% * 0.6878% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN LYS+ 55 15.81 +/- 2.38 0.009% * 0.3260% (0.45 0.02 0.02) = 0.000% HG3 PRO 31 - HN LYS+ 55 16.98 +/- 1.17 0.004% * 0.4116% (0.56 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 55 29.98 +/- 1.98 0.000% * 0.6073% (0.83 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LYS+ 55 29.87 +/- 2.18 0.000% * 0.5822% (0.80 0.02 0.02) = 0.000% HG2 PRO 112 - HN LYS+ 55 31.65 +/- 2.83 0.000% * 0.7017% (0.96 0.02 0.02) = 0.000% HB2 PRO 116 - HN LYS+ 55 36.25 +/- 2.48 0.000% * 0.7206% (0.99 0.02 0.02) = 0.000% HB3 GLN 102 - HN LYS+ 55 30.80 +/- 3.07 0.000% * 0.2022% (0.28 0.02 0.02) = 0.000% HB3 GLU- 109 - HN LYS+ 55 36.42 +/- 5.95 0.000% * 0.1273% (0.17 0.02 0.02) = 0.000% HG3 PRO 116 - HN LYS+ 55 34.79 +/- 2.22 0.000% * 0.2022% (0.28 0.02 0.02) = 0.000% HB VAL 122 - HN LYS+ 55 36.61 +/- 2.85 0.000% * 0.1439% (0.20 0.02 0.02) = 0.000% HB3 MET 118 - HN LYS+ 55 39.66 +/- 3.13 0.000% * 0.1122% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 416 (4.50, 7.81, 122.18 ppm): 6 chemical-shift based assignments, quality = 0.975, support = 4.26, residual support = 19.7: * O HA LYS+ 55 - HN LYS+ 55 2.42 +/- 0.27 99.997% * 98.3230% (0.98 4.26 19.65) = 100.000% kept HB THR 46 - HN LYS+ 55 14.46 +/- 1.85 0.003% * 0.4614% (0.98 0.02 0.02) = 0.000% HA SER 77 - HN LYS+ 55 30.66 +/- 3.32 0.000% * 0.4222% (0.89 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 55 30.73 +/- 2.65 0.000% * 0.2855% (0.60 0.02 0.02) = 0.000% HA LYS+ 78 - HN LYS+ 55 30.66 +/- 4.99 0.000% * 0.1309% (0.28 0.02 0.02) = 0.000% HA CYS 123 - HN LYS+ 55 40.55 +/- 3.27 0.000% * 0.3769% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.23, 7.81, 122.18 ppm): 12 chemical-shift based assignments, quality = 0.985, support = 3.12, residual support = 17.7: * O HA GLU- 54 - HN LYS+ 55 3.41 +/- 0.17 77.447% * 95.9038% (0.99 3.12 17.72) = 99.905% kept HA SER 49 - HN LYS+ 55 7.79 +/- 2.73 6.900% * 0.6205% (1.00 0.02 0.02) = 0.058% HA GLU- 56 - HN LYS+ 55 4.77 +/- 0.64 14.356% * 0.1547% (0.25 0.02 18.48) = 0.030% HB3 SER 49 - HN LYS+ 55 9.07 +/- 1.95 1.132% * 0.4506% (0.72 0.02 0.02) = 0.007% HA PRO 59 - HN LYS+ 55 10.24 +/- 1.07 0.129% * 0.4014% (0.64 0.02 0.02) = 0.001% HA ALA 42 - HN LYS+ 55 15.13 +/- 1.67 0.014% * 0.4969% (0.80 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 55 13.76 +/- 1.16 0.022% * 0.0993% (0.16 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 55 25.51 +/- 1.17 0.000% * 0.6191% (0.99 0.02 0.02) = 0.000% HA LYS+ 110 - HN LYS+ 55 34.18 +/- 4.93 0.000% * 0.4742% (0.76 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 55 37.95 +/- 5.30 0.000% * 0.3763% (0.60 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 55 31.85 +/- 1.98 0.000% * 0.2117% (0.34 0.02 0.02) = 0.000% HA GLU- 109 - HN LYS+ 55 36.02 +/- 5.27 0.000% * 0.1915% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 418 (2.19, 7.81, 122.18 ppm): 14 chemical-shift based assignments, quality = 0.603, support = 3.12, residual support = 17.7: * HG3 GLU- 54 - HN LYS+ 55 4.77 +/- 0.33 93.835% * 93.6016% (0.60 3.12 17.72) = 99.984% kept HA1 GLY 58 - HN LYS+ 55 8.78 +/- 0.89 2.824% * 0.3072% (0.31 0.02 0.02) = 0.010% HB2 GLU- 50 - HN LYS+ 55 8.85 +/- 1.47 3.311% * 0.1526% (0.15 0.02 0.02) = 0.006% HB VAL 99 - HN LYS+ 55 22.54 +/- 2.54 0.013% * 0.9893% (1.00 0.02 0.02) = 0.000% HB2 ASP- 82 - HN LYS+ 55 28.27 +/- 4.61 0.004% * 0.6796% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN LYS+ 55 28.56 +/- 2.03 0.002% * 0.7561% (0.76 0.02 0.02) = 0.000% HB3 PRO 104 - HN LYS+ 55 31.96 +/- 2.70 0.001% * 0.8582% (0.86 0.02 0.02) = 0.000% HG2 GLN 102 - HN LYS+ 55 31.37 +/- 3.03 0.002% * 0.6400% (0.64 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 55 28.64 +/- 2.20 0.003% * 0.2527% (0.25 0.02 0.02) = 0.000% HG3 GLU- 109 - HN LYS+ 55 36.79 +/- 6.38 0.002% * 0.2203% (0.22 0.02 0.02) = 0.000% HG2 PRO 104 - HN LYS+ 55 31.76 +/- 1.70 0.001% * 0.2203% (0.22 0.02 0.02) = 0.000% HG2 MET 126 - HN LYS+ 55 45.45 +/- 6.84 0.000% * 0.9133% (0.92 0.02 0.02) = 0.000% HG3 GLU- 107 - HN LYS+ 55 38.24 +/- 5.15 0.001% * 0.1339% (0.13 0.02 0.02) = 0.000% HG3 MET 126 - HN LYS+ 55 45.97 +/- 6.54 0.000% * 0.2751% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 419 (1.28, 7.81, 122.18 ppm): 5 chemical-shift based assignments, quality = 0.76, support = 3.84, residual support = 19.7: * O HB2 LYS+ 55 - HN LYS+ 55 3.84 +/- 0.31 99.806% * 98.0159% (0.76 3.84 19.65) = 99.999% kept QG2 THR 46 - HN LYS+ 55 11.93 +/- 1.50 0.186% * 0.3519% (0.52 0.02 0.02) = 0.001% HG2 LYS+ 32 - HN LYS+ 55 21.60 +/- 1.74 0.004% * 0.4594% (0.68 0.02 0.02) = 0.000% HB3 LEU 74 - HN LYS+ 55 24.53 +/- 1.95 0.002% * 0.6629% (0.99 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 55 25.15 +/- 1.74 0.002% * 0.5100% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 420 (1.60, 7.81, 122.18 ppm): 12 chemical-shift based assignments, quality = 0.0925, support = 0.012, residual support = 0.012: HG LEU 23 - HN LYS+ 55 10.81 +/- 1.19 71.698% * 2.6316% (0.15 0.02 0.02) = 60.237% kept HG3 LYS+ 60 - HN LYS+ 55 14.20 +/- 1.95 18.767% * 2.9870% (0.17 0.02 0.02) = 17.897% HD3 LYS+ 32 - HN LYS+ 55 21.98 +/- 1.87 1.222% * 16.9049% (0.99 0.02 0.02) = 6.595% HB3 LYS+ 32 - HN LYS+ 55 22.25 +/- 1.65 1.193% * 13.0346% (0.76 0.02 0.02) = 4.964% HB2 LEU 67 - HN LYS+ 55 17.99 +/- 1.43 4.068% * 3.3753% (0.20 0.02 0.02) = 4.384% HB3 LEU 17 - HN LYS+ 55 28.51 +/- 1.41 0.254% * 16.1341% (0.94 0.02 0.02) = 1.309% HG3 LYS+ 78 - HN LYS+ 55 29.87 +/- 6.20 0.458% * 7.6467% (0.45 0.02 0.02) = 1.119% HB ILE 19 - HN LYS+ 55 22.82 +/- 1.29 0.996% * 2.6316% (0.15 0.02 0.02) = 0.836% HG2 LYS+ 110 - HN LYS+ 55 34.68 +/- 5.31 0.185% * 13.6572% (0.80 0.02 0.02) = 0.808% HG3 LYS+ 110 - HN LYS+ 55 34.57 +/- 5.24 0.174% * 14.2462% (0.83 0.02 0.02) = 0.790% HB ILE 100 - HN LYS+ 55 25.21 +/- 2.93 0.666% * 3.3753% (0.20 0.02 0.02) = 0.717% HG12 ILE 101 - HN LYS+ 55 27.79 +/- 2.27 0.319% * 3.3753% (0.20 0.02 0.02) = 0.344% Distance limit 5.50 A violated in 20 structures by 5.31 A, eliminated. Peak unassigned. Peak 421 (8.59, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 422 (8.44, 8.60, 122.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 423 (3.93, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 424 (1.95, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 425 (4.42, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 426 (1.57, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 427 (2.35, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 428 (8.08, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 429 (0.87, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 430 (1.16, 8.07, 122.17 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 431 (7.31, 7.32, 122.31 ppm): 1 diagonal assignment: * HN VAL 47 - HN VAL 47 (0.87) kept Peak 432 (0.10, 7.32, 122.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 433 (2.14, 7.32, 122.31 ppm): 9 chemical-shift based assignments, quality = 0.979, support = 4.73, residual support = 40.1: * O HB VAL 47 - HN VAL 47 2.63 +/- 0.62 97.217% * 98.1504% (0.98 4.73 40.05) = 99.998% kept HB3 LEU 43 - HN VAL 47 5.77 +/- 0.45 2.437% * 0.0653% (0.15 0.02 0.02) = 0.002% HA1 GLY 58 - HN VAL 47 8.55 +/- 0.72 0.220% * 0.0997% (0.24 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 47 10.94 +/- 0.86 0.041% * 0.4152% (0.98 0.02 0.02) = 0.000% HG3 GLU- 56 - HN VAL 47 9.70 +/- 1.65 0.083% * 0.0742% (0.17 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 47 20.30 +/- 1.27 0.001% * 0.3160% (0.75 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 47 22.26 +/- 3.19 0.001% * 0.3538% (0.83 0.02 0.02) = 0.000% HG3 GLN 102 - HN VAL 47 24.28 +/- 1.89 0.000% * 0.4198% (0.99 0.02 0.02) = 0.000% HG2 PRO 104 - HN VAL 47 22.20 +/- 1.45 0.001% * 0.1056% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.50, 7.32, 122.31 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 3.21, residual support = 16.5: * HB THR 46 - HN VAL 47 3.70 +/- 0.22 99.873% * 97.8509% (0.99 3.21 16.52) = 99.999% kept HA LYS+ 55 - HN VAL 47 12.72 +/- 2.31 0.119% * 0.6090% (0.99 0.02 0.02) = 0.001% HA SER 77 - HN VAL 47 23.07 +/- 2.26 0.002% * 0.5330% (0.87 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 47 23.49 +/- 1.39 0.002% * 0.3479% (0.57 0.02 0.02) = 0.000% HA LYS+ 78 - HN VAL 47 23.49 +/- 3.33 0.003% * 0.1896% (0.31 0.02 0.02) = 0.000% HA CYS 123 - HN VAL 47 30.92 +/- 2.33 0.000% * 0.4696% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 435 (7.78, 7.32, 122.31 ppm): 6 chemical-shift based assignments, quality = 0.834, support = 4.47, residual support = 16.5: * T HN THR 46 - HN VAL 47 2.71 +/- 0.16 99.997% * 98.8845% (0.83 4.47 16.52) = 100.000% kept HN ALA 37 - HN VAL 47 15.83 +/- 0.90 0.003% * 0.1809% (0.34 0.02 0.02) = 0.000% HN VAL 87 - HN VAL 47 26.03 +/- 2.22 0.000% * 0.4245% (0.80 0.02 0.02) = 0.000% HN ALA 93 - HN VAL 47 27.66 +/- 1.62 0.000% * 0.1474% (0.28 0.02 0.02) = 0.000% HN SER 124 - HN VAL 47 31.28 +/- 2.83 0.000% * 0.1990% (0.37 0.02 0.02) = 0.000% HN VAL 125 - HN VAL 47 31.71 +/- 3.85 0.000% * 0.1636% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.89, 7.32, 122.31 ppm): 14 chemical-shift based assignments, quality = 0.508, support = 2.41, residual support = 22.7: * QG2 VAL 47 - HN VAL 47 2.76 +/- 0.69 53.496% * 51.9810% (0.90 4.25 40.05) = 56.663% kept QG1 VAL 47 - HN VAL 47 2.78 +/- 0.67 46.369% * 45.8659% (0.73 4.63 40.05) = 43.336% QD1 LEU 67 - HN VAL 47 9.41 +/- 0.96 0.055% * 0.1766% (0.65 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 47 8.71 +/- 1.02 0.047% * 0.1546% (0.57 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 47 9.72 +/- 0.36 0.026% * 0.2281% (0.83 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 47 14.07 +/- 2.13 0.003% * 0.0759% (0.28 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 47 18.64 +/- 2.05 0.001% * 0.2724% (1.00 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 47 16.47 +/- 1.09 0.001% * 0.1441% (0.53 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 47 21.01 +/- 2.69 0.000% * 0.2087% (0.76 0.02 0.02) = 0.000% QG1 VAL 122 - HN VAL 47 22.72 +/- 1.97 0.000% * 0.2676% (0.98 0.02 0.02) = 0.000% QG2 VAL 122 - HN VAL 47 22.60 +/- 2.56 0.000% * 0.1546% (0.57 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 47 22.46 +/- 2.27 0.000% * 0.1656% (0.61 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 47 27.65 +/- 3.72 0.000% * 0.2368% (0.87 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 47 26.67 +/- 2.22 0.000% * 0.0681% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 437 (1.29, 7.32, 122.31 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 4.41, residual support = 16.5: * QG2 THR 46 - HN VAL 47 2.13 +/- 0.27 99.986% * 98.4940% (0.94 4.41 16.52) = 100.000% kept HB2 LYS+ 55 - HN VAL 47 13.90 +/- 2.25 0.003% * 0.4712% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 32 - HN VAL 47 10.85 +/- 1.05 0.010% * 0.1178% (0.25 0.02 0.02) = 0.000% HB3 LEU 74 - HN VAL 47 16.66 +/- 1.37 0.001% * 0.3781% (0.80 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 47 16.47 +/- 1.09 0.001% * 0.3447% (0.73 0.02 0.02) = 0.000% QB ALA 103 - HN VAL 47 20.62 +/- 1.48 0.000% * 0.1941% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 438 (3.08, 7.32, 122.31 ppm): 3 chemical-shift based assignments, quality = 0.525, support = 4.1, residual support = 40.1: * O HA VAL 47 - HN VAL 47 2.84 +/- 0.03 99.828% * 99.0475% (0.53 4.10 40.05) = 99.999% kept HA1 GLY 58 - HN VAL 47 8.55 +/- 0.72 0.155% * 0.3216% (0.35 0.02 0.02) = 0.001% HB3 ASP- 25 - HN VAL 47 12.20 +/- 0.86 0.017% * 0.6309% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 439 (8.48, 8.48, 122.22 ppm): 1 diagonal assignment: * HN LYS+ 113 - HN LYS+ 113 (0.33) kept Peak 440 (4.37, 8.48, 122.22 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA THR 95 - HN LYS+ 113 5.83 +/- 1.34 50.817% * 2.0939% (0.08 0.02 0.02) = 47.090% HA VAL 94 - HN LYS+ 113 6.07 +/- 1.88 47.165% * 2.0939% (0.08 0.02 0.14) = 43.707% HA LYS+ 117 - HN LYS+ 113 11.93 +/- 1.80 1.468% * 12.1708% (0.49 0.02 0.02) = 7.905% HA SER 88 - HN LYS+ 113 15.20 +/- 2.17 0.396% * 3.3839% (0.14 0.02 0.02) = 0.592% HA2 GLY 26 - HN LYS+ 113 22.29 +/- 2.03 0.045% * 13.0969% (0.53 0.02 0.02) = 0.259% HA1 GLY 26 - HN LYS+ 113 23.88 +/- 2.01 0.028% * 9.3220% (0.38 0.02 0.02) = 0.116% HA THR 38 - HN LYS+ 113 23.19 +/- 1.43 0.019% * 13.0969% (0.53 0.02 0.02) = 0.110% HA ALA 37 - HN LYS+ 113 24.05 +/- 1.80 0.014% * 11.3354% (0.46 0.02 0.02) = 0.069% HA LYS+ 60 - HN LYS+ 113 28.60 +/- 2.49 0.010% * 12.1708% (0.49 0.02 0.02) = 0.056% HA ASN 57 - HN LYS+ 113 28.71 +/- 2.16 0.007% * 10.8667% (0.44 0.02 0.02) = 0.036% HA TRP 51 - HN LYS+ 113 27.37 +/- 2.54 0.010% * 7.6832% (0.31 0.02 0.02) = 0.034% HB THR 61 - HN LYS+ 113 26.22 +/- 2.99 0.021% * 2.6857% (0.11 0.02 0.02) = 0.025% Peak unassigned. Peak 441 (4.78, 8.48, 122.22 ppm): 3 chemical-shift based assignments, quality = 0.519, support = 2.62, residual support = 10.8: * O HA LYS+ 113 - HN LYS+ 113 2.72 +/- 0.23 99.448% * 98.4564% (0.52 2.62 10.82) = 99.996% kept HA ASP- 115 - HN LYS+ 113 7.19 +/- 1.07 0.466% * 0.7512% (0.52 0.02 0.02) = 0.004% HA PRO 116 - HN LYS+ 113 9.71 +/- 1.63 0.086% * 0.7924% (0.55 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 442 (1.76, 8.48, 122.22 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB VAL 94 - HN LYS+ 113 6.08 +/- 1.36 43.011% * 21.8650% (0.52 0.02 0.14) = 49.752% HB3 GLU- 18 - HN LYS+ 113 5.41 +/- 1.60 55.663% * 16.7843% (0.40 0.02 16.30) = 49.426% HB2 ARG+ 84 - HN LYS+ 113 12.21 +/- 2.00 0.387% * 22.9096% (0.54 0.02 0.02) = 0.469% HB3 PRO 116 - HN LYS+ 113 10.79 +/- 1.19 0.889% * 7.1341% (0.17 0.02 0.02) = 0.336% HG2 PRO 31 - HN LYS+ 113 16.81 +/- 1.47 0.042% * 6.4266% (0.15 0.02 0.02) = 0.014% HB3 ARG+ 53 - HN LYS+ 113 28.73 +/- 2.63 0.002% * 16.7843% (0.40 0.02 0.02) = 0.001% HB3 GLU- 50 - HN LYS+ 113 26.29 +/- 4.07 0.004% * 4.0480% (0.10 0.02 0.02) = 0.001% HB3 LYS+ 63 - HN LYS+ 113 26.76 +/- 2.11 0.002% * 4.0480% (0.10 0.02 0.02) = 0.001% Peak unassigned. Peak 443 (7.95, 7.96, 122.12 ppm): 1 diagonal assignment: * HN LYS+ 72 - HN LYS+ 72 (0.90) kept Peak 444 (1.85, 7.96, 122.12 ppm): 8 chemical-shift based assignments, quality = 0.999, support = 4.3, residual support = 41.2: * O HB3 LYS+ 72 - HN LYS+ 72 3.01 +/- 0.25 99.766% * 98.2106% (1.00 4.30 41.19) = 99.999% kept HB2 LYS+ 66 - HN LYS+ 72 10.22 +/- 1.45 0.125% * 0.3661% (0.80 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN LYS+ 72 14.50 +/- 4.46 0.089% * 0.0905% (0.20 0.02 0.02) = 0.000% HB2 PRO 104 - HN LYS+ 72 14.76 +/- 2.39 0.011% * 0.4562% (1.00 0.02 0.02) = 0.000% HG3 PRO 112 - HN LYS+ 72 16.79 +/- 2.61 0.005% * 0.2958% (0.65 0.02 0.02) = 0.000% HB3 PRO 59 - HN LYS+ 72 21.02 +/- 2.38 0.001% * 0.2958% (0.65 0.02 0.02) = 0.000% HB2 PRO 59 - HN LYS+ 72 20.50 +/- 2.77 0.002% * 0.2050% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN LYS+ 72 22.79 +/- 2.86 0.001% * 0.0801% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 445 (0.67, 7.96, 122.12 ppm): 4 chemical-shift based assignments, quality = 0.551, support = 0.0114, residual support = 0.0114: QG1 VAL 62 - HN LYS+ 72 10.53 +/- 2.39 38.465% * 40.3954% (0.96 0.02 0.02) = 57.134% kept QD1 ILE 19 - HN LYS+ 72 10.19 +/- 0.98 37.297% * 17.2082% (0.41 0.02 0.02) = 23.600% HG12 ILE 19 - HN LYS+ 72 11.76 +/- 1.34 18.290% * 22.0222% (0.53 0.02 0.02) = 14.811% * QG2 VAL 94 - HN LYS+ 72 14.41 +/- 1.85 5.947% * 20.3743% (0.49 0.02 0.02) = 4.455% Reference assignment eliminated. Distance limit 5.50 A violated in 20 structures by 5.03 A, eliminated. Peak unassigned. Peak 446 (1.49, 7.96, 122.12 ppm): 6 chemical-shift based assignments, quality = 0.447, support = 4.4, residual support = 41.1: * O HB2 LYS+ 72 - HN LYS+ 72 2.72 +/- 0.48 83.937% * 97.4761% (0.45 4.40 41.19) = 99.887% kept QB ALA 70 - HN LYS+ 72 4.50 +/- 0.46 6.216% * 0.9536% (0.96 0.02 1.71) = 0.072% HG3 LYS+ 72 - HN LYS+ 72 4.43 +/- 0.35 8.335% * 0.3371% (0.34 0.02 41.19) = 0.034% HB3 LEU 67 - HN LYS+ 72 6.79 +/- 1.17 0.947% * 0.4430% (0.45 0.02 5.65) = 0.005% HG LEU 74 - HN LYS+ 72 6.68 +/- 0.81 0.565% * 0.2308% (0.23 0.02 3.61) = 0.002% HD3 LYS+ 108 - HN LYS+ 72 24.47 +/- 4.08 0.000% * 0.5594% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 447 (8.79, 7.96, 122.12 ppm): 4 chemical-shift based assignments, quality = 0.862, support = 0.0199, residual support = 0.0199: T HN SER 69 - HN LYS+ 72 5.44 +/- 0.78 98.841% * 41.5909% (0.87 0.02 0.02) = 99.472% kept * HN THR 95 - HN LYS+ 72 15.86 +/- 2.90 0.414% * 32.9354% (0.69 0.02 0.02) = 0.330% HN LYS+ 32 - HN LYS+ 72 13.19 +/- 1.19 0.691% * 10.6748% (0.22 0.02 0.02) = 0.179% HN ASN 57 - HN LYS+ 72 21.33 +/- 2.32 0.054% * 14.7988% (0.31 0.02 0.02) = 0.020% Reference assignment eliminated. Distance limit 5.50 A violated in 13 structures by 0.32 A, eliminated. Peak unassigned. Peak 448 (4.57, 7.96, 122.12 ppm): 4 chemical-shift based assignments, quality = 0.999, support = 4.65, residual support = 41.2: * O HA LYS+ 72 - HN LYS+ 72 2.93 +/- 0.01 99.958% * 99.5133% (1.00 4.65 41.19) = 100.000% kept HA THR 79 - HN LYS+ 72 13.84 +/- 3.81 0.034% * 0.1461% (0.34 0.02 0.02) = 0.000% HA LEU 17 - HN LYS+ 72 15.79 +/- 2.33 0.007% * 0.1322% (0.31 0.02 0.02) = 0.000% HA ASP- 25 - HN LYS+ 72 23.34 +/- 1.19 0.000% * 0.2085% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 449 (3.45, 7.96, 122.12 ppm): 8 chemical-shift based assignments, quality = 0.645, support = 3.6, residual support = 14.6: * O HA1 GLY 71 - HN LYS+ 72 3.27 +/- 0.35 77.320% * 97.0087% (0.65 3.61 14.62) = 99.903% kept HB2 SER 69 - HN LYS+ 72 4.70 +/- 1.41 21.952% * 0.3120% (0.37 0.02 0.02) = 0.091% HA VAL 80 - HN LYS+ 72 12.40 +/- 4.74 0.440% * 0.8241% (0.99 0.02 0.02) = 0.005% HA THR 39 - HN LYS+ 72 10.50 +/- 1.82 0.207% * 0.1851% (0.22 0.02 0.02) = 0.001% HD3 PRO 31 - HN LYS+ 72 12.21 +/- 0.71 0.038% * 0.5043% (0.61 0.02 0.02) = 0.000% HA VAL 62 - HN LYS+ 72 14.63 +/- 2.05 0.019% * 0.6354% (0.76 0.02 0.02) = 0.000% HB THR 79 - HN LYS+ 72 14.99 +/- 3.21 0.020% * 0.3418% (0.41 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 72 18.31 +/- 1.04 0.003% * 0.1886% (0.23 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.12, 7.96, 122.12 ppm): 9 chemical-shift based assignments, quality = 0.606, support = 3.61, residual support = 14.6: * O HA2 GLY 71 - HN LYS+ 72 3.31 +/- 0.21 84.039% * 95.5219% (0.61 3.61 14.62) = 99.965% kept HA ALA 70 - HN LYS+ 72 4.57 +/- 0.57 15.895% * 0.1728% (0.20 0.02 1.71) = 0.034% HA LYS+ 44 - HN LYS+ 72 11.91 +/- 1.07 0.044% * 0.4946% (0.57 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 72 16.34 +/- 1.35 0.006% * 0.6673% (0.76 0.02 0.02) = 0.000% HD2 PRO 59 - HN LYS+ 72 18.82 +/- 2.91 0.004% * 0.6992% (0.80 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 72 17.16 +/- 1.95 0.007% * 0.4250% (0.49 0.02 0.02) = 0.000% HB THR 106 - HN LYS+ 72 19.66 +/- 2.11 0.003% * 0.8260% (0.94 0.02 0.02) = 0.000% HB2 SER 88 - HN LYS+ 72 24.42 +/- 4.53 0.002% * 0.3277% (0.37 0.02 0.02) = 0.000% HA ARG+ 53 - HN LYS+ 72 27.42 +/- 1.90 0.000% * 0.8655% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.38, 8.39, 122.01 ppm): 10 chemical-shift based assignments, quality = 0.0617, support = 0.0133, residual support = 0.0133: HA THR 95 - HN GLU- 109 12.90 +/- 1.39 58.323% * 9.3609% (0.09 0.02 0.02) = 66.353% kept HA LYS+ 117 - HN GLU- 109 16.69 +/- 4.46 28.096% * 4.9359% (0.05 0.02 0.02) = 16.855% HA ALA 37 - HN GLU- 109 27.59 +/- 7.09 4.268% * 13.3577% (0.13 0.02 0.02) = 6.928% HA SER 88 - HN GLU- 109 23.08 +/- 3.24 2.221% * 11.5869% (0.12 0.02 0.02) = 3.128% HA THR 38 - HN GLU- 109 27.95 +/- 5.93 1.893% * 11.0586% (0.11 0.02 0.02) = 2.544% HA2 GLY 26 - HN GLU- 109 29.53 +/- 5.67 2.589% * 6.4875% (0.06 0.02 0.02) = 2.041% HA LYS+ 60 - HN GLU- 109 32.84 +/- 5.60 0.457% * 12.5519% (0.12 0.02 0.02) = 0.697% HA TRP 51 - HN GLU- 109 34.90 +/- 5.41 0.284% * 14.4381% (0.14 0.02 0.02) = 0.498% HA1 GLY 26 - HN GLU- 109 31.06 +/- 5.77 1.589% * 2.5342% (0.03 0.02 0.02) = 0.490% HA ASN 57 - HN GLU- 109 34.51 +/- 5.32 0.280% * 13.6883% (0.14 0.02 0.02) = 0.466% Distance limit 5.50 A violated in 20 structures by 7.40 A, eliminated. Peak unassigned. Peak 452 (1.81, 8.39, 122.01 ppm): 15 chemical-shift based assignments, quality = 0.0793, support = 1.62, residual support = 14.6: * O HB2 GLU- 109 - HN GLU- 109 3.09 +/- 0.38 43.013% * 60.3929% (0.14 2.93 26.44) = 55.160% kept HB3 LYS+ 108 - HN GLU- 109 2.98 +/- 0.88 56.899% * 37.1129% (0.08 3.18 9.12) = 44.840% HG3 PRO 112 - HN GLU- 109 11.08 +/- 1.44 0.040% * 0.1027% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN GLU- 109 18.31 +/- 4.35 0.011% * 0.3571% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 109 17.65 +/- 4.17 0.011% * 0.2166% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN GLU- 109 14.39 +/- 1.81 0.010% * 0.2166% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 109 17.24 +/- 3.79 0.009% * 0.2497% (0.09 0.02 0.02) = 0.000% HB3 PRO 116 - HN GLU- 109 17.71 +/- 2.83 0.006% * 0.0815% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN GLU- 109 24.30 +/- 3.22 0.000% * 0.4036% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN GLU- 109 26.03 +/- 4.18 0.000% * 0.2990% (0.10 0.02 0.02) = 0.000% HG2 PRO 31 - HN GLU- 109 24.10 +/- 3.96 0.000% * 0.0917% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN GLU- 109 23.41 +/- 3.41 0.000% * 0.0635% (0.02 0.02 0.02) = 0.000% HB2 PRO 59 - HN GLU- 109 34.62 +/- 6.24 0.000% * 0.1693% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN GLU- 109 31.62 +/- 3.91 0.000% * 0.1404% (0.05 0.02 0.02) = 0.000% HB3 PRO 59 - HN GLU- 109 35.06 +/- 6.59 0.000% * 0.1027% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 453 (8.86, 8.87, 121.88 ppm): 1 diagonal assignment: * HN ILE 68 - HN ILE 68 (0.87) kept Peak 454 (5.55, 8.87, 121.88 ppm): 1 chemical-shift based assignment, quality = 0.997, support = 5.26, residual support = 32.7: * O HA LEU 67 - HN ILE 68 2.52 +/- 0.11 100.000% *100.0000% (1.00 5.26 32.71) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 455 (0.90, 8.87, 121.88 ppm): 13 chemical-shift based assignments, quality = 0.497, support = 2.84, residual support = 19.7: HG13 ILE 68 - HN ILE 68 4.32 +/- 0.25 35.912% * 52.0452% (0.90 5.11 35.44) = 55.472% kept * QD1 LEU 67 - HN ILE 68 4.44 +/- 0.56 32.308% * 46.3178% (0.94 4.31 32.71) = 44.413% QG1 VAL 40 - HN ILE 68 5.06 +/- 1.12 25.185% * 0.1105% (0.49 0.02 0.02) = 0.083% QG1 VAL 47 - HN ILE 68 7.41 +/- 1.33 2.684% * 0.2225% (0.98 0.02 0.02) = 0.018% QG2 VAL 47 - HN ILE 68 7.55 +/- 1.32 2.310% * 0.1285% (0.57 0.02 0.02) = 0.009% HG LEU 74 - HN ILE 68 8.89 +/- 1.06 1.015% * 0.1256% (0.55 0.02 0.02) = 0.004% QG2 VAL 73 - HN ILE 68 10.11 +/- 0.94 0.419% * 0.0774% (0.34 0.02 0.02) = 0.001% QG1 VAL 80 - HN ILE 68 13.43 +/- 2.41 0.114% * 0.1969% (0.87 0.02 0.02) = 0.001% QG2 VAL 105 - HN ILE 68 16.22 +/- 2.85 0.020% * 0.2250% (0.99 0.02 0.02) = 0.000% QG1 VAL 122 - HN ILE 68 17.49 +/- 1.80 0.010% * 0.1648% (0.73 0.02 0.02) = 0.000% QG2 VAL 87 - HN ILE 68 19.25 +/- 2.36 0.008% * 0.2096% (0.92 0.02 0.02) = 0.000% QG2 VAL 122 - HN ILE 68 17.46 +/- 2.27 0.011% * 0.0566% (0.25 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 68 22.29 +/- 3.41 0.003% * 0.1194% (0.53 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 456 (0.70, 8.87, 121.88 ppm): 9 chemical-shift based assignments, quality = 0.996, support = 2.81, residual support = 32.6: * HG LEU 67 - HN ILE 68 4.20 +/- 0.68 43.568% * 96.5748% (1.00 2.82 32.71) = 99.703% kept QG2 VAL 40 - HN ILE 68 4.59 +/- 1.22 42.947% * 0.1908% (0.28 0.02 0.02) = 0.194% QD1 ILE 19 - HN ILE 68 6.36 +/- 0.70 4.595% * 0.4982% (0.73 0.02 1.90) = 0.054% QG1 VAL 62 - HN ILE 68 6.96 +/- 1.59 6.189% * 0.1202% (0.17 0.02 0.02) = 0.018% QG2 ILE 48 - HN ILE 68 8.24 +/- 0.91 1.100% * 0.4982% (0.73 0.02 0.02) = 0.013% HG12 ILE 19 - HN ILE 68 7.90 +/- 0.51 1.050% * 0.4162% (0.61 0.02 1.90) = 0.010% QG2 ILE 101 - HN ILE 68 9.90 +/- 1.31 0.493% * 0.5731% (0.83 0.02 0.02) = 0.007% HG2 PRO 59 - HN ILE 68 16.35 +/- 2.06 0.030% * 0.6846% (1.00 0.02 0.02) = 0.000% QG2 VAL 94 - HN ILE 68 14.54 +/- 0.98 0.026% * 0.4439% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 457 (1.63, 8.87, 121.88 ppm): 11 chemical-shift based assignments, quality = 0.999, support = 4.12, residual support = 32.7: * HB2 LEU 67 - HN ILE 68 3.81 +/- 0.24 97.377% * 97.1618% (1.00 4.12 32.71) = 99.991% kept HG12 ILE 101 - HN ILE 68 12.09 +/- 2.33 0.716% * 0.4715% (1.00 0.02 0.02) = 0.004% HB ILE 100 - HN ILE 68 9.84 +/- 1.56 0.607% * 0.4715% (1.00 0.02 0.02) = 0.003% HG LEU 23 - HN ILE 68 11.08 +/- 0.87 0.194% * 0.4673% (0.99 0.02 0.02) = 0.001% HB3 MET 97 - HN ILE 68 8.83 +/- 0.55 0.686% * 0.1176% (0.25 0.02 2.30) = 0.001% HD3 LYS+ 32 - HN ILE 68 10.67 +/- 0.82 0.228% * 0.1176% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN ILE 68 16.31 +/- 3.12 0.039% * 0.4090% (0.87 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN ILE 68 12.33 +/- 0.82 0.094% * 0.1455% (0.31 0.02 0.02) = 0.000% HB3 LEU 17 - HN ILE 68 14.99 +/- 2.33 0.042% * 0.1608% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN ILE 68 21.06 +/- 3.71 0.009% * 0.2480% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN ILE 68 20.88 +/- 3.61 0.009% * 0.2295% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 458 (1.38, 8.87, 121.88 ppm): Eliminated by volume filter. No tentative assignment possible. 11 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG2 THR 39 - HN ILE 68 7.57 +/- 0.95 17.768% * 19.5686% (0.94 0.02 0.02) = 43.334% QB ALA 42 - HN ILE 68 7.06 +/- 0.64 23.995% * 5.7516% (0.28 0.02 0.02) = 17.200% QG2 THR 38 - HN ILE 68 7.10 +/- 1.16 26.714% * 4.6055% (0.22 0.02 0.02) = 15.334% HG LEU 74 - HN ILE 68 8.89 +/- 1.06 9.540% * 9.8176% (0.47 0.02 0.02) = 11.673% HG13 ILE 19 - HN ILE 68 7.48 +/- 0.51 18.434% * 3.6228% (0.17 0.02 1.90) = 8.323% HD3 LYS+ 20 - HN ILE 68 12.96 +/- 0.93 0.795% * 15.8092% (0.76 0.02 0.02) = 1.566% HB3 LYS+ 20 - HN ILE 68 12.15 +/- 0.64 1.019% * 8.5045% (0.41 0.02 0.02) = 1.080% HG2 LYS+ 78 - HN ILE 68 16.68 +/- 2.93 0.341% * 16.5644% (0.80 0.02 0.02) = 0.703% QB ALA 37 - HN ILE 68 12.15 +/- 0.92 0.910% * 4.6055% (0.22 0.02 0.02) = 0.522% HG3 ARG+ 22 - HN ILE 68 14.17 +/- 0.93 0.440% * 4.0938% (0.20 0.02 0.02) = 0.224% QB ALA 91 - HN ILE 68 20.71 +/- 1.72 0.045% * 7.0563% (0.34 0.02 0.02) = 0.040% Peak unassigned. Peak 459 (1.19, 8.87, 121.88 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 4.8, residual support = 35.4: * O HB ILE 68 - HN ILE 68 2.23 +/- 0.26 99.579% * 98.8077% (1.00 4.80 35.44) = 99.999% kept HG LEU 74 - HN ILE 68 8.89 +/- 1.06 0.155% * 0.3946% (0.96 0.02 0.02) = 0.001% HB3 LYS+ 66 - HN ILE 68 7.04 +/- 0.41 0.169% * 0.2662% (0.65 0.02 0.02) = 0.000% HB2 LEU 74 - HN ILE 68 9.19 +/- 1.25 0.094% * 0.2496% (0.61 0.02 0.02) = 0.000% HG3 PRO 59 - HN ILE 68 15.89 +/- 1.95 0.001% * 0.0814% (0.20 0.02 0.02) = 0.000% QG2 THR 106 - HN ILE 68 18.68 +/- 2.28 0.000% * 0.2003% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 460 (9.45, 8.87, 121.88 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 0.02, residual support = 5.11: T HN HIS+ 98 - HN ILE 68 8.41 +/- 0.91 100.000% *100.0000% (0.52 0.02 5.11) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 2.91 A, eliminated. Peak unassigned. Peak 462 (8.26, 8.28, 122.04 ppm): 1 diagonal assignment: * HN ASP- 115 - HN ASP- 115 (0.38) kept Peak 463 (8.25, 8.26, 122.13 ppm): 1 diagonal assignment: * HN ASP- 115 - HN ASP- 115 (0.85) kept Peak 464 (3.90, 8.26, 122.13 ppm): 10 chemical-shift based assignments, quality = 0.515, support = 2.06, residual support = 2.02: * HD2 PRO 116 - HN ASP- 115 3.29 +/- 0.88 85.685% * 93.1754% (0.52 2.06 2.02) = 99.825% kept HD2 PRO 86 - HN ASP- 115 6.40 +/- 2.02 12.870% * 1.0429% (0.59 0.02 0.02) = 0.168% HB THR 96 - HN ASP- 115 9.16 +/- 1.46 0.895% * 0.3828% (0.22 0.02 0.02) = 0.004% HB2 SER 85 - HN ASP- 115 8.69 +/- 2.20 0.537% * 0.3828% (0.22 0.02 0.02) = 0.003% HA VAL 125 - HN ASP- 115 21.28 +/- 2.29 0.004% * 0.7709% (0.44 0.02 0.02) = 0.000% HA LYS+ 44 - HN ASP- 115 22.82 +/- 1.41 0.002% * 1.3672% (0.78 0.02 0.02) = 0.000% HB2 SER 77 - HN ASP- 115 22.04 +/- 3.46 0.002% * 1.3768% (0.78 0.02 0.02) = 0.000% HB3 SER 77 - HN ASP- 115 21.74 +/- 3.33 0.002% * 0.6691% (0.38 0.02 0.02) = 0.000% HA LEU 74 - HN ASP- 115 21.71 +/- 2.13 0.002% * 0.3011% (0.17 0.02 0.02) = 0.000% HA ILE 48 - HN ASP- 115 26.38 +/- 1.69 0.001% * 0.5311% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 465 (4.78, 8.26, 122.13 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.24, residual support = 15.0: * O HA ASP- 115 - HN ASP- 115 2.72 +/- 0.24 91.542% * 98.0645% (0.98 2.24 15.01) = 99.929% kept HA PRO 116 - HN ASP- 115 4.47 +/- 0.40 6.272% * 0.8440% (0.95 0.02 2.02) = 0.059% HA LYS+ 113 - HN ASP- 115 6.02 +/- 0.68 1.262% * 0.7003% (0.78 0.02 0.02) = 0.010% HA MET 118 - HN ASP- 115 8.09 +/- 1.64 0.923% * 0.1731% (0.19 0.02 0.02) = 0.002% HA VAL 40 - HN ASP- 115 22.51 +/- 1.58 0.000% * 0.2181% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 466 (2.72, 8.26, 122.13 ppm): 5 chemical-shift based assignments, quality = 0.595, support = 2.21, residual support = 15.0: * O HB3 ASP- 115 - HN ASP- 115 3.50 +/- 0.38 99.871% * 96.8635% (0.59 2.21 15.01) = 99.999% kept HE3 LYS+ 120 - HN ASP- 115 13.35 +/- 2.44 0.094% * 0.8179% (0.55 0.02 0.02) = 0.001% HE3 LYS+ 20 - HN ASP- 115 14.89 +/- 2.14 0.030% * 0.3216% (0.22 0.02 0.02) = 0.000% HB3 PHE 21 - HN ASP- 115 19.42 +/- 1.36 0.004% * 0.5939% (0.40 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 115 29.33 +/- 1.70 0.000% * 1.4030% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.78, 8.48, 121.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 468 (0.94, 8.48, 121.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 470 (4.79, 8.26, 121.80 ppm): 8 chemical-shift based assignments, quality = 0.147, support = 2.24, residual support = 15.0: * O HA ASP- 115 - HN ASP- 115 2.72 +/- 0.24 90.622% * 96.2094% (0.15 2.24 15.01) = 99.899% kept HA PRO 116 - HN ASP- 115 4.47 +/- 0.40 6.224% * 1.0811% (0.18 0.02 2.02) = 0.077% HA LYS+ 113 - HN ASP- 115 6.02 +/- 0.68 1.245% * 1.3382% (0.23 0.02 0.02) = 0.019% HA ASP- 115 - HN VAL 94 7.12 +/- 1.66 1.139% * 0.1756% (0.03 0.02 0.02) = 0.002% HA PRO 116 - HN VAL 94 7.17 +/- 1.04 0.493% * 0.2212% (0.04 0.02 0.02) = 0.001% HA LYS+ 113 - HN VAL 94 7.79 +/- 1.34 0.260% * 0.2738% (0.05 0.02 0.14) = 0.001% HA GLU- 107 - HN ASP- 115 16.58 +/- 2.80 0.004% * 0.5816% (0.10 0.02 0.02) = 0.000% HA GLU- 107 - HN VAL 94 13.57 +/- 1.83 0.011% * 0.1190% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 471 (2.84, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 472 (4.36, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 473 (4.47, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 474 (2.34, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 475 (4.79, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 476 (2.06, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 477 (1.75, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 478 (8.16, 8.51, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 479 (1.94, 8.34, 121.70 ppm): 30 chemical-shift based assignments, quality = 0.159, support = 4.21, residual support = 26.4: * O HB3 GLU- 109 - HN GLU- 109 3.54 +/- 0.46 95.725% * 84.9073% (0.16 4.21 26.44) = 99.973% kept HB3 PRO 35 - HN GLU- 109 22.99 +/- 8.29 0.897% * 0.9954% (0.39 0.02 0.02) = 0.011% HG2 PRO 112 - HN GLU- 109 10.71 +/- 1.45 0.223% * 1.4491% (0.57 0.02 0.02) = 0.004% HG3 PRO 31 - HN VAL 99 8.54 +/- 1.65 1.201% * 0.2478% (0.10 0.02 0.02) = 0.004% HB VAL 122 - HN GLU- 109 10.99 +/- 2.99 0.537% * 0.4472% (0.18 0.02 0.02) = 0.003% HB2 GLU- 75 - HN VAL 99 10.02 +/- 1.45 0.422% * 0.3151% (0.12 0.02 0.02) = 0.002% HG2 PRO 112 - HN VAL 99 11.19 +/- 2.60 0.312% * 0.3413% (0.13 0.02 0.02) = 0.001% HB ILE 29 - HN VAL 99 11.91 +/- 2.12 0.179% * 0.2851% (0.11 0.02 0.02) = 0.001% HB2 PRO 116 - HN GLU- 109 17.58 +/- 2.46 0.018% * 1.4362% (0.57 0.02 0.02) = 0.000% HB2 GLU- 75 - HN GLU- 109 17.55 +/- 2.92 0.018% * 1.3377% (0.53 0.02 0.02) = 0.000% HB2 LEU 23 - HN VAL 99 14.83 +/- 3.10 0.071% * 0.1932% (0.08 0.02 0.02) = 0.000% HB3 GLN 102 - HN VAL 99 10.21 +/- 1.12 0.231% * 0.0598% (0.02 0.02 0.02) = 0.000% HG3 PRO 116 - HN GLU- 109 17.34 +/- 2.71 0.022% * 0.5957% (0.23 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 109 15.10 +/- 1.98 0.034% * 0.2538% (0.10 0.02 0.02) = 0.000% HB3 PRO 35 - HN VAL 99 16.44 +/- 2.28 0.016% * 0.2344% (0.09 0.02 0.02) = 0.000% HB VAL 122 - HN VAL 99 14.77 +/- 3.06 0.034% * 0.1053% (0.04 0.02 0.02) = 0.000% HG3 PRO 31 - HN GLU- 109 22.89 +/- 3.89 0.003% * 1.0522% (0.41 0.02 0.02) = 0.000% HB2 PRO 116 - HN VAL 99 18.37 +/- 1.41 0.006% * 0.3383% (0.13 0.02 0.02) = 0.000% HB ILE 29 - HN GLU- 109 25.08 +/- 4.16 0.001% * 1.2104% (0.48 0.02 0.02) = 0.000% HB3 GLU- 109 - HN VAL 99 17.45 +/- 3.51 0.017% * 0.0949% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN VAL 99 17.75 +/- 2.46 0.014% * 0.1053% (0.04 0.02 0.02) = 0.000% HG3 PRO 116 - HN VAL 99 17.22 +/- 1.47 0.010% * 0.1403% (0.06 0.02 0.02) = 0.000% HB2 LEU 23 - HN GLU- 109 27.91 +/- 5.70 0.001% * 0.8204% (0.32 0.02 0.02) = 0.000% HB3 GLU- 56 - HN VAL 99 21.37 +/- 2.73 0.003% * 0.1796% (0.07 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN VAL 99 24.37 +/- 3.06 0.001% * 0.2608% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 109 31.91 +/- 3.96 0.000% * 0.4472% (0.18 0.02 0.02) = 0.000% HB3 GLU- 54 - HN VAL 99 23.14 +/- 2.90 0.002% * 0.0527% (0.02 0.02 0.02) = 0.000% HB3 GLU- 56 - HN GLU- 109 35.30 +/- 4.96 0.000% * 0.7624% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN GLU- 109 37.95 +/- 5.40 0.000% * 1.1074% (0.44 0.02 0.02) = 0.000% HB3 GLU- 54 - HN GLU- 109 36.11 +/- 5.69 0.000% * 0.2236% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 480 (8.34, 8.34, 121.70 ppm): 1 diagonal assignment: * HN GLU- 109 - HN GLU- 109 (0.53) kept Peak 481 (4.21, 8.34, 121.70 ppm): 22 chemical-shift based assignments, quality = 0.551, support = 4.4, residual support = 26.4: * O HA GLU- 109 - HN GLU- 109 2.63 +/- 0.28 97.546% * 96.7327% (0.55 4.40 26.44) = 99.990% kept HA LYS+ 110 - HN GLU- 109 5.33 +/- 0.56 2.233% * 0.3952% (0.50 0.02 14.36) = 0.009% HA GLU- 18 - HN VAL 99 9.63 +/- 1.50 0.081% * 0.0522% (0.07 0.02 0.02) = 0.000% HA ASP- 82 - HN VAL 99 11.55 +/- 2.66 0.041% * 0.0820% (0.10 0.02 0.02) = 0.000% HA GLU- 109 - HN VAL 99 16.57 +/- 3.66 0.014% * 0.1036% (0.13 0.02 0.02) = 0.000% HA LYS+ 110 - HN VAL 99 14.51 +/- 3.15 0.015% * 0.0931% (0.12 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 99 11.01 +/- 2.11 0.050% * 0.0225% (0.03 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 109 16.99 +/- 2.43 0.003% * 0.2218% (0.28 0.02 0.02) = 0.000% HA MET 126 - HN GLU- 109 18.17 +/- 4.39 0.004% * 0.1136% (0.14 0.02 0.02) = 0.000% HA ALA 42 - HN VAL 99 14.69 +/- 1.50 0.005% * 0.0896% (0.11 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 109 20.02 +/- 3.79 0.001% * 0.3482% (0.44 0.02 0.02) = 0.000% HA GLU- 64 - HN VAL 99 15.73 +/- 1.87 0.003% * 0.0522% (0.07 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 99 19.35 +/- 2.36 0.001% * 0.0962% (0.12 0.02 0.02) = 0.000% HA SER 49 - HN VAL 99 19.26 +/- 2.07 0.001% * 0.0481% (0.06 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 109 29.02 +/- 4.38 0.000% * 0.3806% (0.48 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 109 25.77 +/- 4.10 0.000% * 0.0957% (0.12 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 109 32.90 +/- 4.69 0.000% * 0.4086% (0.51 0.02 0.02) = 0.000% HA MET 126 - HN VAL 99 23.43 +/- 5.11 0.001% * 0.0268% (0.03 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 109 30.03 +/- 3.75 0.000% * 0.2218% (0.28 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 109 32.93 +/- 4.71 0.000% * 0.2043% (0.26 0.02 0.02) = 0.000% HA GLU- 54 - HN VAL 99 25.10 +/- 2.48 0.000% * 0.0403% (0.05 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 109 37.84 +/- 5.71 0.000% * 0.1710% (0.21 0.02 0.02) = 0.000% Distance limit 5.48 A violated in 0 structures by 0.00 A, kept. Peak 482 (2.22, 8.34, 121.70 ppm): 28 chemical-shift based assignments, quality = 0.527, support = 4.21, residual support = 26.4: * HG3 GLU- 109 - HN GLU- 109 3.81 +/- 0.82 92.966% * 94.7773% (0.53 4.21 26.44) = 99.976% kept HG3 GLU- 107 - HN GLU- 109 7.52 +/- 0.82 3.448% * 0.4829% (0.57 0.02 0.02) = 0.019% HG3 GLU- 18 - HN VAL 99 9.41 +/- 1.66 1.730% * 0.1145% (0.13 0.02 0.02) = 0.002% HG3 MET 118 - HN GLU- 109 14.80 +/- 4.04 0.182% * 0.4775% (0.56 0.02 0.02) = 0.001% HG3 GLU- 75 - HN VAL 99 9.16 +/- 1.41 0.840% * 0.0833% (0.10 0.02 0.02) = 0.001% HB2 LYS+ 113 - HN GLU- 109 13.79 +/- 1.66 0.096% * 0.1828% (0.21 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 109 16.48 +/- 2.10 0.033% * 0.4861% (0.57 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 109 17.29 +/- 2.77 0.026% * 0.3538% (0.41 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 109 19.29 +/- 4.18 0.021% * 0.4226% (0.50 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN VAL 99 11.94 +/- 1.73 0.204% * 0.0431% (0.05 0.02 0.02) = 0.000% HG3 GLU- 107 - HN VAL 99 17.67 +/- 3.66 0.047% * 0.1137% (0.13 0.02 0.02) = 0.000% HB VAL 80 - HN VAL 99 13.70 +/- 2.54 0.262% * 0.0155% (0.02 0.02 0.02) = 0.000% HG3 GLU- 109 - HN VAL 99 18.09 +/- 3.78 0.037% * 0.1059% (0.12 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 109 19.26 +/- 4.17 0.032% * 0.1085% (0.13 0.02 0.02) = 0.000% HB2 GLU- 50 - HN VAL 99 20.04 +/- 3.43 0.013% * 0.1125% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 99 17.24 +/- 2.41 0.025% * 0.0418% (0.05 0.02 0.02) = 0.000% HG3 MET 118 - HN VAL 99 20.79 +/- 2.17 0.007% * 0.1125% (0.13 0.02 0.02) = 0.000% HB VAL 80 - HN GLU- 109 22.66 +/- 3.15 0.007% * 0.0659% (0.08 0.02 0.02) = 0.000% HG2 GLU- 56 - HN VAL 99 20.35 +/- 2.41 0.009% * 0.0472% (0.06 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 109 33.25 +/- 6.09 0.001% * 0.4775% (0.56 0.02 0.02) = 0.000% HG3 MET 126 - HN VAL 99 25.09 +/- 5.22 0.004% * 0.0995% (0.12 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 109 31.34 +/- 5.05 0.001% * 0.1773% (0.21 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 99 26.14 +/- 2.81 0.002% * 0.1059% (0.12 0.02 0.02) = 0.000% HG3 GLU- 54 - HN VAL 99 24.67 +/- 2.80 0.003% * 0.0604% (0.07 0.02 0.02) = 0.000% HG2 MET 126 - HN VAL 99 24.69 +/- 5.36 0.005% * 0.0255% (0.03 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 109 34.47 +/- 4.95 0.000% * 0.2003% (0.23 0.02 0.02) = 0.000% HG3 GLU- 54 - HN GLU- 109 37.26 +/- 5.97 0.000% * 0.2563% (0.30 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 109 39.07 +/- 5.49 0.000% * 0.4497% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 484 (1.73, 8.44, 121.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 485 (4.50, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 486 (8.09, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 487 (1.67, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 489 (2.98, 8.11, 121.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 490 (7.88, 7.88, 121.81 ppm): 1 diagonal assignment: * HN LEU 90 - HN LEU 90 (0.92) kept Peak 491 (1.61, 7.88, 121.81 ppm): 10 chemical-shift based assignments, quality = 0.592, support = 0.0125, residual support = 0.0125: HB3 LEU 17 - HN LEU 90 12.92 +/- 2.41 60.254% * 13.4208% (0.94 0.02 0.02) = 62.650% kept HG2 LYS+ 110 - HN LEU 90 18.10 +/- 3.45 11.624% * 14.1875% (1.00 0.02 0.02) = 12.777% HG3 LYS+ 110 - HN LEU 90 18.34 +/- 3.53 10.376% * 14.1560% (1.00 0.02 0.02) = 11.379% HG3 LYS+ 78 - HN LEU 90 21.12 +/- 3.16 6.720% * 11.8504% (0.83 0.02 0.02) = 6.169% HD3 LYS+ 32 - HN LEU 90 22.50 +/- 3.11 3.005% * 12.3067% (0.87 0.02 0.02) = 2.865% HG12 ILE 101 - HN LEU 90 22.12 +/- 3.65 2.991% * 7.4644% (0.53 0.02 0.02) = 1.730% HB3 LYS+ 32 - HN LEU 90 23.03 +/- 3.17 2.710% * 5.3247% (0.37 0.02 0.02) = 1.118% HB ILE 100 - HN LEU 90 24.60 +/- 2.37 1.513% * 7.4644% (0.53 0.02 0.02) = 0.875% HB2 LEU 67 - HN LEU 90 29.11 +/- 1.71 0.467% * 7.4644% (0.53 0.02 0.02) = 0.270% HG LEU 23 - HN LEU 90 30.51 +/- 3.14 0.340% * 6.3607% (0.45 0.02 0.02) = 0.167% Distance limit 5.50 A violated in 20 structures by 7.42 A, eliminated. Peak unassigned. Peak 492 (4.29, 7.88, 121.81 ppm): 12 chemical-shift based assignments, quality = 0.999, support = 3.03, residual support = 13.8: O HA LEU 90 - HN LEU 90 2.85 +/- 0.06 98.355% * 96.5137% (1.00 3.03 13.82) = 99.994% kept HA ALA 91 - HN LEU 90 5.76 +/- 0.33 1.533% * 0.3602% (0.57 0.02 15.53) = 0.006% HA SER 85 - HN LEU 90 10.65 +/- 1.49 0.088% * 0.3348% (0.53 0.02 0.02) = 0.000% HA ARG+ 84 - HN LEU 90 14.03 +/- 1.47 0.010% * 0.2616% (0.41 0.02 0.02) = 0.000% HA PRO 104 - HN LEU 90 16.68 +/- 2.49 0.005% * 0.4620% (0.73 0.02 0.02) = 0.000% HA THR 106 - HN LEU 90 19.32 +/- 2.94 0.002% * 0.6140% (0.96 0.02 0.02) = 0.000% HA PRO 112 - HN LEU 90 15.39 +/- 2.12 0.007% * 0.1259% (0.20 0.02 0.02) = 0.000% HA GLU- 75 - HN LEU 90 23.61 +/- 2.64 0.000% * 0.1114% (0.17 0.02 0.02) = 0.000% HA ILE 29 - HN LEU 90 27.37 +/- 2.91 0.000% * 0.2616% (0.41 0.02 0.02) = 0.000% HA VAL 65 - HN LEU 90 31.34 +/- 3.36 0.000% * 0.2853% (0.45 0.02 0.02) = 0.000% HD3 PRO 59 - HN LEU 90 37.97 +/- 3.15 0.000% * 0.3348% (0.53 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 90 40.34 +/- 3.33 0.000% * 0.3348% (0.53 0.02 0.02) = 0.000% Reference assignment not found: HA ASN 89 - HN LEU 90 Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 493 (4.68, 7.88, 121.81 ppm): 7 chemical-shift based assignments, quality = 0.945, support = 2.37, residual support = 8.48: * O HA ASN 89 - HN LEU 90 2.86 +/- 0.47 99.796% * 96.7034% (0.94 2.37 8.48) = 99.999% kept HA ASN 119 - HN LEU 90 10.46 +/- 1.75 0.141% * 0.7978% (0.92 0.02 0.02) = 0.001% HA LYS+ 120 - HN LEU 90 12.42 +/- 2.13 0.057% * 0.3875% (0.45 0.02 0.02) = 0.000% HA TYR 83 - HN LEU 90 16.33 +/- 1.54 0.005% * 0.8175% (0.94 0.02 0.02) = 0.000% HA LYS+ 20 - HN LEU 90 22.01 +/- 2.62 0.001% * 0.1514% (0.17 0.02 0.02) = 0.000% HA ASP- 36 - HN LEU 90 30.57 +/- 5.42 0.000% * 0.4207% (0.49 0.02 0.02) = 0.000% HA THR 61 - HN LEU 90 35.39 +/- 3.03 0.000% * 0.7219% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 494 (8.29, 7.88, 121.81 ppm): 4 chemical-shift based assignments, quality = 0.762, support = 2.61, residual support = 8.46: * HN ASN 89 - HN LEU 90 3.22 +/- 0.94 81.790% * 98.0246% (0.76 2.61 8.48) = 99.830% kept HN ALA 91 - HN LEU 90 4.54 +/- 0.11 18.208% * 0.7506% (0.76 0.02 15.53) = 0.170% HN VAL 99 - HN LEU 90 22.17 +/- 1.95 0.001% * 0.2449% (0.25 0.02 0.02) = 0.000% HN ASP- 28 - HN LEU 90 30.12 +/- 3.60 0.000% * 0.9799% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 495 (0.87, 7.88, 121.81 ppm): 12 chemical-shift based assignments, quality = 0.922, support = 1.69, residual support = 13.8: * QD1 LEU 90 - HN LEU 90 3.29 +/- 0.87 93.103% * 91.8500% (0.92 1.69 13.82) = 99.964% kept HG3 LYS+ 117 - HN LEU 90 7.37 +/- 1.63 4.339% * 0.4839% (0.41 0.02 0.02) = 0.025% HG2 LYS+ 117 - HN LEU 90 7.61 +/- 1.25 2.225% * 0.3272% (0.28 0.02 0.02) = 0.009% QG2 VAL 122 - HN LEU 90 13.00 +/- 2.49 0.142% * 1.1537% (0.98 0.02 0.02) = 0.002% QG1 VAL 122 - HN LEU 90 13.46 +/- 2.49 0.125% * 0.6664% (0.57 0.02 0.02) = 0.001% QG2 VAL 125 - HN LEU 90 18.28 +/- 3.46 0.023% * 0.8995% (0.76 0.02 0.02) = 0.000% QG1 VAL 80 - HN LEU 90 14.62 +/- 1.82 0.029% * 0.4839% (0.41 0.02 0.02) = 0.000% QG2 ILE 100 - HN LEU 90 20.48 +/- 2.42 0.005% * 1.1134% (0.94 0.02 0.02) = 0.000% HB ILE 101 - HN LEU 90 21.94 +/- 3.48 0.004% * 0.6664% (0.57 0.02 0.02) = 0.000% QG1 VAL 40 - HN LEU 90 22.96 +/- 2.75 0.002% * 0.9425% (0.80 0.02 0.02) = 0.000% QG2 VAL 47 - HN LEU 90 24.43 +/- 2.28 0.001% * 0.8547% (0.73 0.02 0.02) = 0.000% HG LEU 74 - HN LEU 90 23.98 +/- 1.72 0.001% * 0.5586% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 496 (2.80, 7.88, 121.81 ppm): 8 chemical-shift based assignments, quality = 0.964, support = 2.9, residual support = 8.48: * HB3 ASN 89 - HN LEU 90 3.90 +/- 0.82 98.034% * 96.5954% (0.96 2.90 8.48) = 99.993% kept HB2 ASN 119 - HN LEU 90 10.13 +/- 1.98 1.207% * 0.4463% (0.65 0.02 0.02) = 0.006% HB3 ASN 119 - HN LEU 90 10.83 +/- 1.93 0.666% * 0.1208% (0.17 0.02 0.02) = 0.001% HE3 LYS+ 111 - HN LEU 90 17.67 +/- 3.93 0.077% * 0.5010% (0.73 0.02 0.02) = 0.000% HE3 LYS+ 32 - HN LEU 90 22.34 +/- 3.63 0.016% * 0.6188% (0.90 0.02 0.02) = 0.000% HA1 GLY 58 - HN LEU 90 35.53 +/- 2.59 0.000% * 0.6055% (0.88 0.02 0.02) = 0.000% HA2 GLY 58 - HN LEU 90 36.14 +/- 2.46 0.000% * 0.6658% (0.96 0.02 0.02) = 0.000% HB3 ASN 57 - HN LEU 90 38.23 +/- 3.26 0.000% * 0.4463% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 497 (4.81, 7.88, 121.81 ppm): 5 chemical-shift based assignments, quality = 0.248, support = 0.23, residual support = 2.1: HA PRO 116 - HN LEU 90 5.20 +/- 0.65 96.262% * 57.9165% (0.25 0.23 2.11) = 99.740% kept HA ASP- 115 - HN LEU 90 9.19 +/- 1.06 3.374% * 3.1040% (0.15 0.02 0.02) = 0.187% HA LYS+ 113 - HN LEU 90 14.44 +/- 1.26 0.239% * 9.0192% (0.45 0.02 0.02) = 0.039% HA GLU- 107 - HN LEU 90 20.94 +/- 3.51 0.066% * 18.5707% (0.92 0.02 0.02) = 0.022% HA MET 97 - HN LEU 90 18.58 +/- 1.77 0.059% * 11.3895% (0.57 0.02 0.02) = 0.012% Reference assignment not found: HA ASN 89 - HN LEU 90 Distance limit 5.50 A violated in 3 structures by 0.05 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 500 (2.11, 9.30, 121.49 ppm): 13 chemical-shift based assignments, quality = 0.341, support = 4.49, residual support = 31.0: * HB2 ASP- 28 - HN ILE 29 3.82 +/- 0.25 91.246% * 92.9772% (0.34 4.50 31.05) = 99.955% kept HB VAL 47 - HN ILE 29 6.18 +/- 0.96 8.064% * 0.4136% (0.34 0.02 0.16) = 0.039% HB3 LEU 43 - HN ILE 29 10.45 +/- 0.57 0.227% * 1.1702% (0.96 0.02 0.02) = 0.003% HB VAL 65 - HN ILE 29 15.19 +/- 3.45 0.092% * 0.7355% (0.61 0.02 0.02) = 0.001% HG3 GLU- 56 - HN ILE 29 13.96 +/- 0.83 0.043% * 1.1886% (0.98 0.02 0.02) = 0.001% HB2 LEU 43 - HN ILE 29 11.69 +/- 0.57 0.117% * 0.3371% (0.28 0.02 0.02) = 0.000% HA1 GLY 58 - HN ILE 29 12.28 +/- 0.83 0.107% * 0.2466% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ILE 29 22.50 +/- 4.58 0.056% * 0.2700% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ILE 29 22.71 +/- 4.72 0.037% * 0.2124% (0.17 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ILE 29 20.12 +/- 1.96 0.005% * 1.1482% (0.95 0.02 0.02) = 0.000% HB VAL 87 - HN ILE 29 23.03 +/- 3.64 0.004% * 0.6865% (0.57 0.02 0.02) = 0.000% HG3 GLN 102 - HN ILE 29 22.93 +/- 2.32 0.002% * 0.2400% (0.20 0.02 0.02) = 0.000% HB VAL 125 - HN ILE 29 32.34 +/- 3.94 0.000% * 0.3743% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 502 (1.55, 9.30, 121.49 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.69, residual support = 61.1: * HG13 ILE 29 - HN ILE 29 3.68 +/- 0.74 87.995% * 98.1746% (1.00 5.69 61.10) = 99.965% kept HB3 LEU 23 - HN ILE 29 5.89 +/- 0.95 11.260% * 0.2507% (0.73 0.02 6.46) = 0.033% QG2 THR 24 - HN ILE 29 9.82 +/- 0.87 0.438% * 0.3384% (0.98 0.02 0.02) = 0.002% HB ILE 19 - HN ILE 29 10.64 +/- 0.59 0.237% * 0.1816% (0.53 0.02 0.02) = 0.000% HG LEU 17 - HN ILE 29 15.84 +/- 1.52 0.020% * 0.1954% (0.57 0.02 0.02) = 0.000% QG2 VAL 80 - HN ILE 29 17.69 +/- 3.47 0.021% * 0.1296% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN ILE 29 18.91 +/- 2.31 0.012% * 0.2233% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN ILE 29 18.54 +/- 2.57 0.015% * 0.1680% (0.49 0.02 0.02) = 0.000% HB3 LEU 90 - HN ILE 29 26.18 +/- 2.94 0.001% * 0.3384% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 503 (0.95, 9.30, 121.49 ppm): 10 chemical-shift based assignments, quality = 0.627, support = 3.63, residual support = 39.1: * HG12 ILE 29 - HN ILE 29 3.16 +/- 0.89 67.666% * 45.1848% (0.98 5.66 61.10) = 64.034% kept QG2 ILE 29 - HN ILE 29 3.76 +/- 0.19 31.917% * 53.8038% (1.00 6.61 61.10) = 35.965% QG2 VAL 62 - HN ILE 29 9.32 +/- 0.96 0.173% * 0.1614% (0.99 0.02 0.02) = 0.001% HG12 ILE 68 - HN ILE 29 9.92 +/- 0.86 0.094% * 0.1629% (1.00 0.02 0.02) = 0.000% QG2 VAL 99 - HN ILE 29 11.14 +/- 1.80 0.112% * 0.1360% (0.83 0.02 0.02) = 0.000% QD1 LEU 17 - HN ILE 29 13.68 +/- 1.16 0.022% * 0.1183% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN ILE 29 17.61 +/- 1.87 0.004% * 0.1596% (0.98 0.02 0.02) = 0.000% HG LEU 74 - HN ILE 29 17.07 +/- 1.37 0.006% * 0.1125% (0.69 0.02 0.02) = 0.000% QG1 VAL 105 - HN ILE 29 18.30 +/- 3.06 0.004% * 0.1245% (0.76 0.02 0.02) = 0.000% QG2 VAL 73 - HN ILE 29 18.71 +/- 1.08 0.003% * 0.0363% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 504 (8.93, 9.30, 121.49 ppm): 4 chemical-shift based assignments, quality = 0.725, support = 2.63, residual support = 40.9: * T HN PHE 21 - HN ILE 29 3.86 +/- 0.38 90.878% * 98.4462% (0.73 2.63 40.90) = 99.945% kept HN ARG+ 22 - HN ILE 29 6.06 +/- 0.68 9.093% * 0.5421% (0.53 0.02 2.45) = 0.055% HN THR 96 - HN ILE 29 15.94 +/- 1.15 0.022% * 0.6250% (0.61 0.02 0.02) = 0.000% HN GLN 102 - HN ILE 29 20.22 +/- 2.00 0.007% * 0.3867% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 505 (2.97, 9.30, 121.49 ppm): 6 chemical-shift based assignments, quality = 0.866, support = 2.31, residual support = 40.9: * HB2 PHE 21 - HN ILE 29 4.77 +/- 0.38 99.398% * 97.7222% (0.87 2.31 40.90) = 99.997% kept HA1 GLY 58 - HN ILE 29 12.28 +/- 0.83 0.419% * 0.5408% (0.55 0.02 0.02) = 0.002% HE3 LYS+ 113 - HN ILE 29 16.84 +/- 1.74 0.072% * 0.5520% (0.57 0.02 0.02) = 0.000% HE3 LYS+ 55 - HN ILE 29 17.94 +/- 2.55 0.096% * 0.2711% (0.28 0.02 0.02) = 0.000% HB3 ASN 76 - HN ILE 29 23.32 +/- 2.88 0.012% * 0.4009% (0.41 0.02 0.02) = 0.000% HE2 LYS+ 117 - HN ILE 29 29.22 +/- 3.24 0.003% * 0.5130% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 506 (1.37, 8.21, 121.57 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 0.748, residual support = 0.427: * QB ALA 91 - HN VAL 94 6.14 +/- 0.76 96.418% * 85.9068% (0.66 0.75 0.43) = 99.909% kept HG2 LYS+ 78 - HN VAL 94 15.93 +/- 3.78 0.882% * 2.9953% (0.87 0.02 0.02) = 0.032% HB3 LYS+ 20 - HN VAL 94 14.71 +/- 1.01 0.736% * 2.5074% (0.72 0.02 0.02) = 0.022% HG13 ILE 19 - HN VAL 94 14.15 +/- 0.88 0.899% * 1.5794% (0.46 0.02 0.02) = 0.017% HG LEU 74 - HN VAL 94 15.98 +/- 1.69 0.623% * 1.5165% (0.44 0.02 0.02) = 0.011% HD3 LYS+ 20 - HN VAL 94 17.62 +/- 1.01 0.229% * 1.0240% (0.30 0.02 0.02) = 0.003% HG3 ARG+ 22 - HN VAL 94 20.16 +/- 2.60 0.138% * 1.6996% (0.49 0.02 0.02) = 0.003% QG2 THR 39 - HN VAL 94 22.02 +/- 2.31 0.076% * 2.7711% (0.80 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 16 structures by 0.67 A, eliminated. Peak unassigned. Peak 507 (4.27, 8.21, 121.57 ppm): Eliminated by volume filter. No tentative assignment possible. 13 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA2 GLY 114 - HN VAL 94 5.43 +/- 1.45 58.584% * 5.5683% (0.47 0.02 4.08) = 44.909% HA SER 85 - HN VAL 94 6.74 +/- 1.78 28.903% * 10.3741% (0.87 0.02 0.38) = 41.279% HA ALA 91 - HN VAL 94 8.28 +/- 0.49 4.767% * 10.2139% (0.86 0.02 0.43) = 6.702% HA ARG+ 84 - HN VAL 94 9.87 +/- 1.83 2.448% * 10.5836% (0.89 0.02 0.02) = 3.567% HA LEU 90 - HN VAL 94 9.25 +/- 0.89 3.539% * 4.3511% (0.37 0.02 0.02) = 2.120% HA THR 106 - HN VAL 94 11.49 +/- 1.81 1.244% * 5.9920% (0.50 0.02 0.02) = 1.026% HA GLU- 75 - HN VAL 94 15.95 +/- 2.41 0.201% * 9.1805% (0.77 0.02 0.02) = 0.254% HA LYS+ 108 - HN VAL 94 14.81 +/- 2.42 0.296% * 2.9426% (0.25 0.02 0.02) = 0.120% HA VAL 65 - HN VAL 94 24.51 +/- 2.07 0.010% * 10.5601% (0.89 0.02 0.02) = 0.015% HD3 PRO 59 - HN VAL 94 31.26 +/- 2.32 0.003% * 10.3741% (0.87 0.02 0.02) = 0.004% HA GLU- 56 - HN VAL 94 32.07 +/- 1.39 0.002% * 6.8466% (0.58 0.02 0.02) = 0.002% HA PRO 52 - HN VAL 94 34.75 +/- 1.90 0.001% * 10.3741% (0.87 0.02 0.02) = 0.001% HA PRO 59 - HN VAL 94 31.82 +/- 2.34 0.002% * 2.6391% (0.22 0.02 0.02) = 0.001% Reference assignment not found: HA VAL 73 - HN VAL 94 Peak unassigned. Peak 508 (0.80, 8.21, 121.57 ppm): 9 chemical-shift based assignments, quality = 0.324, support = 3.42, residual support = 18.3: * QG1 VAL 94 - HN VAL 94 2.37 +/- 0.71 79.884% * 92.5202% (0.33 3.44 18.41) = 99.630% kept QB ALA 93 - HN VAL 94 3.31 +/- 0.30 17.572% * 1.4342% (0.87 0.02 2.45) = 0.340% QD2 LEU 17 - HN VAL 94 6.08 +/- 1.44 2.092% * 0.8699% (0.53 0.02 3.95) = 0.025% QD2 LEU 90 - HN VAL 94 8.69 +/- 1.15 0.318% * 1.0415% (0.63 0.02 0.02) = 0.004% HG2 LYS+ 113 - HN VAL 94 9.75 +/- 1.79 0.078% * 0.4427% (0.27 0.02 0.14) = 0.000% HG3 LYS+ 113 - HN VAL 94 9.71 +/- 1.63 0.047% * 0.6981% (0.42 0.02 0.14) = 0.000% QD1 ILE 100 - HN VAL 94 13.39 +/- 2.57 0.007% * 1.1980% (0.72 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 94 16.39 +/- 1.39 0.001% * 1.3567% (0.82 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 94 15.98 +/- 1.69 0.001% * 0.4387% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 509 (8.21, 8.21, 121.57 ppm): 1 diagonal assignment: * HN VAL 94 - HN VAL 94 (0.80) kept Peak 510 (1.80, 8.21, 121.57 ppm): Eliminated by volume filter. No tentative assignment possible. 13 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 PRO 116 - HN VAL 94 7.08 +/- 1.30 42.075% * 7.7524% (0.63 0.02 0.02) = 37.954% HB3 LYS+ 113 - HN VAL 94 8.71 +/- 1.92 23.861% * 10.5816% (0.86 0.02 0.14) = 29.378% HB2 LYS+ 117 - HN VAL 94 9.46 +/- 2.14 11.155% * 10.5816% (0.86 0.02 0.02) = 13.734% HB3 LYS+ 117 - HN VAL 94 9.43 +/- 2.12 10.662% * 10.6761% (0.87 0.02 0.02) = 13.245% HB3 GLU- 18 - HN VAL 94 9.84 +/- 1.05 7.684% * 3.2952% (0.27 0.02 0.43) = 2.946% HD3 LYS+ 117 - HN VAL 94 11.41 +/- 1.89 2.701% * 3.2952% (0.27 0.02 0.02) = 1.036% HB2 GLU- 109 - HN VAL 94 14.08 +/- 1.90 1.059% * 6.4754% (0.53 0.02 0.02) = 0.798% HB3 LYS+ 108 - HN VAL 94 15.07 +/- 2.01 0.560% * 10.6524% (0.87 0.02 0.02) = 0.694% HG2 PRO 31 - HN VAL 94 20.23 +/- 1.24 0.096% * 8.1590% (0.66 0.02 0.02) = 0.091% HB3 LYS+ 44 - HN VAL 94 22.87 +/- 1.42 0.051% * 10.4647% (0.85 0.02 0.02) = 0.062% HD3 LYS+ 72 - HN VAL 94 21.63 +/- 2.47 0.078% * 5.1966% (0.42 0.02 0.02) = 0.047% HB3 LYS+ 63 - HN VAL 94 29.11 +/- 1.91 0.012% * 9.5747% (0.78 0.02 0.02) = 0.013% HB3 ARG+ 53 - HN VAL 94 32.73 +/- 2.00 0.006% * 3.2952% (0.27 0.02 0.02) = 0.002% Reference assignment not found: HB VAL 73 - HN VAL 94 Peak unassigned. Peak 512 (1.69, 8.44, 121.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 513 (4.85, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 514 (1.77, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 515 (4.25, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 516 (4.36, 8.49, 121.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 517 (1.37, 8.22, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.79, support = 0.748, residual support = 0.427: * QB ALA 91 - HN VAL 94 6.14 +/- 0.76 86.787% * 83.0281% (0.79 0.75 0.43) = 99.843% kept HG2 LYS+ 78 - HN VAL 94 15.93 +/- 3.78 0.759% * 2.7445% (0.98 0.02 0.02) = 0.029% QB ALA 91 - HN VAL 105 11.11 +/- 1.10 3.341% * 0.5535% (0.20 0.02 0.02) = 0.026% HG2 LYS+ 78 - HN VAL 105 14.42 +/- 3.78 2.619% * 0.6852% (0.24 0.02 0.02) = 0.025% HB3 LYS+ 20 - HN VAL 94 14.71 +/- 1.01 0.623% * 2.4020% (0.86 0.02 0.02) = 0.021% HG13 ILE 19 - HN VAL 94 14.15 +/- 0.88 0.754% * 1.5677% (0.56 0.02 0.02) = 0.016% HG LEU 74 - HN VAL 105 12.20 +/- 1.46 2.323% * 0.3512% (0.13 0.02 0.02) = 0.011% HG LEU 74 - HN VAL 94 15.98 +/- 1.69 0.508% * 1.4066% (0.50 0.02 0.02) = 0.010% HG13 ILE 19 - HN VAL 105 14.17 +/- 1.98 0.792% * 0.3914% (0.14 0.02 0.02) = 0.004% HB3 LYS+ 20 - HN VAL 105 16.14 +/- 2.34 0.513% * 0.5997% (0.21 0.02 0.02) = 0.004% HG3 ARG+ 22 - HN VAL 94 20.16 +/- 2.60 0.119% * 1.6795% (0.60 0.02 0.02) = 0.003% HD3 LYS+ 20 - HN VAL 94 17.62 +/- 1.01 0.196% * 0.8547% (0.31 0.02 0.02) = 0.002% QG2 THR 39 - HN VAL 94 22.02 +/- 2.31 0.065% * 2.4834% (0.89 0.02 0.02) = 0.002% HG3 ARG+ 22 - HN VAL 105 20.05 +/- 4.41 0.364% * 0.4193% (0.15 0.02 0.02) = 0.002% QG2 THR 39 - HN VAL 105 20.56 +/- 2.04 0.080% * 0.6200% (0.22 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN VAL 105 19.07 +/- 2.41 0.157% * 0.2134% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 16 structures by 0.67 A, eliminated. Peak unassigned. Peak 518 (1.86, 8.22, 121.46 ppm): 16 chemical-shift based assignments, quality = 0.212, support = 3.07, residual support = 6.97: O HB2 PRO 104 - HN VAL 105 3.53 +/- 0.84 62.827% * 87.8649% (0.21 3.10 7.03) = 99.144% kept HB2 PRO 104 - HN VAL 94 6.55 +/- 1.91 12.912% * 2.2734% (0.86 0.02 0.02) = 0.527% HG3 PRO 112 - HN VAL 94 4.88 +/- 1.14 18.032% * 0.8089% (0.31 0.02 2.97) = 0.262% HG3 LYS+ 120 - HN VAL 94 8.91 +/- 2.79 2.280% * 1.1750% (0.44 0.02 0.02) = 0.048% HG3 PRO 112 - HN VAL 105 6.18 +/- 1.36 3.477% * 0.2019% (0.08 0.02 0.02) = 0.013% HB3 ARG+ 84 - HN VAL 94 10.85 +/- 2.18 0.167% * 1.2757% (0.48 0.02 0.02) = 0.004% HG3 LYS+ 120 - HN VAL 105 10.15 +/- 2.14 0.175% * 0.2933% (0.11 0.02 0.02) = 0.001% HB3 ARG+ 84 - HN VAL 105 13.42 +/- 2.19 0.106% * 0.3185% (0.12 0.02 0.02) = 0.001% * HB3 LYS+ 72 - HN VAL 94 19.28 +/- 1.99 0.003% * 2.1891% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN VAL 105 16.27 +/- 1.38 0.009% * 0.5465% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 94 20.11 +/- 1.94 0.002% * 1.1750% (0.44 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN VAL 105 17.87 +/- 2.75 0.006% * 0.2933% (0.11 0.02 0.02) = 0.000% HB3 PRO 59 - HN VAL 105 30.95 +/- 4.77 0.001% * 0.2019% (0.08 0.02 0.02) = 0.000% HB3 PRO 59 - HN VAL 94 33.12 +/- 3.00 0.000% * 0.8089% (0.31 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 94 32.85 +/- 2.80 0.000% * 0.4590% (0.17 0.02 0.02) = 0.000% HB2 PRO 59 - HN VAL 105 30.50 +/- 4.58 0.001% * 0.1146% (0.04 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 519 (0.83, 8.22, 121.46 ppm): 24 chemical-shift based assignments, quality = 0.857, support = 3.44, residual support = 18.4: * QG1 VAL 94 - HN VAL 94 2.37 +/- 0.71 79.440% * 94.9795% (0.86 3.44 18.41) = 99.962% kept QB ALA 93 - HN VAL 94 3.31 +/- 0.30 17.344% * 0.0983% (0.15 0.02 2.45) = 0.023% QD2 LEU 17 - HN VAL 94 6.08 +/- 1.44 2.074% * 0.4121% (0.64 0.02 3.95) = 0.011% QD2 LEU 90 - HN VAL 94 8.69 +/- 1.15 0.308% * 0.3352% (0.52 0.02 0.02) = 0.001% HG2 LYS+ 113 - HN VAL 94 9.75 +/- 1.79 0.077% * 0.5881% (0.91 0.02 0.14) = 0.001% HG2 LYS+ 117 - HN VAL 94 10.68 +/- 1.91 0.084% * 0.4121% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN VAL 94 9.71 +/- 1.63 0.047% * 0.4868% (0.76 0.02 0.14) = 0.000% HG3 LYS+ 117 - HN VAL 94 10.83 +/- 1.96 0.067% * 0.3101% (0.48 0.02 0.02) = 0.000% QG1 VAL 94 - HN VAL 105 7.44 +/- 1.25 0.140% * 0.1380% (0.21 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 105 9.14 +/- 2.27 0.159% * 0.0542% (0.08 0.02 0.02) = 0.000% QD2 LEU 17 - HN VAL 105 9.33 +/- 1.78 0.057% * 0.1029% (0.16 0.02 0.02) = 0.000% QB ALA 93 - HN VAL 105 7.60 +/- 1.43 0.127% * 0.0245% (0.04 0.02 0.02) = 0.000% HB ILE 101 - HN VAL 94 13.49 +/- 3.38 0.011% * 0.2173% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN VAL 105 15.52 +/- 3.75 0.013% * 0.1029% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN VAL 105 15.87 +/- 3.96 0.017% * 0.0774% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN VAL 105 12.07 +/- 1.88 0.009% * 0.1215% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN VAL 105 12.39 +/- 1.59 0.006% * 0.1468% (0.23 0.02 0.02) = 0.000% QD2 LEU 90 - HN VAL 105 14.00 +/- 2.05 0.006% * 0.0837% (0.13 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 105 12.20 +/- 1.46 0.008% * 0.0596% (0.09 0.02 0.02) = 0.000% QD1 ILE 29 - HN VAL 94 19.38 +/- 0.95 0.000% * 0.6314% (0.98 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 94 15.98 +/- 1.69 0.001% * 0.2386% (0.37 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 94 16.39 +/- 1.39 0.001% * 0.1771% (0.27 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 105 14.31 +/- 1.70 0.003% * 0.0442% (0.07 0.02 0.02) = 0.000% QD1 ILE 29 - HN VAL 105 19.30 +/- 2.37 0.001% * 0.1576% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 520 (8.21, 8.22, 121.46 ppm): 2 diagonal assignments: * HN VAL 94 - HN VAL 94 (0.93) kept HN VAL 105 - HN VAL 105 (0.24) Peak 521 (4.34, 8.22, 121.46 ppm): 14 chemical-shift based assignments, quality = 0.988, support = 2.67, residual support = 18.4: * O HA VAL 94 - HN VAL 94 2.94 +/- 0.00 97.090% * 97.3589% (0.99 2.67 18.41) = 99.994% kept HA LYS+ 117 - HN VAL 94 9.10 +/- 1.91 1.366% * 0.2488% (0.34 0.02 0.02) = 0.004% HA PRO 112 - HN VAL 94 7.83 +/- 1.16 0.523% * 0.2737% (0.37 0.02 2.97) = 0.002% HA PRO 112 - HN VAL 105 7.89 +/- 1.62 0.738% * 0.0683% (0.09 0.02 0.02) = 0.001% HA VAL 94 - HN VAL 105 8.72 +/- 1.23 0.203% * 0.1821% (0.25 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 105 14.33 +/- 3.56 0.077% * 0.0621% (0.08 0.02 0.02) = 0.000% HB THR 61 - HN VAL 94 28.84 +/- 2.39 0.000% * 0.7228% (0.98 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 94 21.60 +/- 0.84 0.001% * 0.1277% (0.17 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 94 27.71 +/- 1.20 0.000% * 0.4129% (0.56 0.02 0.02) = 0.000% HB THR 61 - HN VAL 105 26.30 +/- 3.49 0.000% * 0.1805% (0.24 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 94 26.06 +/- 1.19 0.000% * 0.1819% (0.25 0.02 0.02) = 0.000% HA1 GLY 26 - HN VAL 105 27.41 +/- 3.13 0.000% * 0.1031% (0.14 0.02 0.02) = 0.000% HA ILE 29 - HN VAL 105 22.01 +/- 2.24 0.001% * 0.0319% (0.04 0.02 0.02) = 0.000% HA2 GLY 26 - HN VAL 105 25.72 +/- 3.13 0.000% * 0.0454% (0.06 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.55, 8.22, 121.46 ppm): 10 chemical-shift based assignments, quality = 0.108, support = 1.13, residual support = 0.919: HA ALA 103 - HN VAL 105 4.88 +/- 0.66 83.900% * 63.8643% (0.11 1.16 0.94) = 98.071% kept HA LEU 17 - HN VAL 94 7.42 +/- 0.87 9.515% * 8.5682% (0.86 0.02 3.95) = 1.492% HA ALA 103 - HN VAL 94 10.38 +/- 2.18 3.658% * 4.4285% (0.44 0.02 0.02) = 0.297% HA LEU 17 - HN VAL 105 11.35 +/- 2.17 1.689% * 2.1391% (0.21 0.02 0.02) = 0.066% HA THR 79 - HN VAL 94 15.51 +/- 2.95 0.280% * 8.8586% (0.89 0.02 0.02) = 0.045% HA THR 79 - HN VAL 105 15.11 +/- 3.09 0.430% * 2.2116% (0.22 0.02 0.02) = 0.017% HA LYS+ 78 - HN VAL 94 16.86 +/- 3.07 0.105% * 1.9548% (0.20 0.02 0.02) = 0.004% HA LYS+ 72 - HN VAL 94 20.53 +/- 2.58 0.029% * 5.9911% (0.60 0.02 0.02) = 0.003% HA LYS+ 78 - HN VAL 105 14.97 +/- 3.02 0.326% * 0.4880% (0.05 0.02 0.02) = 0.003% HA LYS+ 72 - HN VAL 105 17.24 +/- 1.53 0.068% * 1.4957% (0.15 0.02 0.02) = 0.002% Reference assignment not found: HA VAL 73 - HN VAL 94 Distance limit 5.50 A violated in 3 structures by 0.07 A, kept. Not enough quality. Peak unassigned. Peak 523 (2.88, 8.22, 121.46 ppm): 4 chemical-shift based assignments, quality = 0.467, support = 0.0137, residual support = 0.0137: HB2 HIS+ 98 - HN VAL 94 13.25 +/- 2.13 35.960% * 38.9000% (0.68 0.02 0.02) = 68.749% kept HB2 HIS+ 98 - HN VAL 105 11.90 +/- 2.93 62.850% * 9.7115% (0.17 0.02 0.02) = 29.998% HA1 GLY 58 - HN VAL 94 28.79 +/- 1.44 0.431% * 41.1223% (0.72 0.02 0.02) = 0.870% HA1 GLY 58 - HN VAL 105 26.98 +/- 3.29 0.759% * 10.2663% (0.18 0.02 0.02) = 0.383% Distance limit 5.50 A violated in 20 structures by 7.75 A, eliminated. Peak unassigned. Peak 524 (1.76, 8.22, 121.46 ppm): 14 chemical-shift based assignments, quality = 0.988, support = 2.67, residual support = 18.4: * O HB VAL 94 - HN VAL 94 3.32 +/- 0.39 97.011% * 97.3834% (0.99 2.67 18.41) = 99.993% kept HB2 ARG+ 84 - HN VAL 94 9.85 +/- 2.19 0.366% * 0.7150% (0.97 0.02 0.02) = 0.003% HB3 PRO 116 - HN VAL 94 7.08 +/- 1.30 1.980% * 0.1278% (0.17 0.02 0.02) = 0.003% HB3 GLU- 18 - HN VAL 94 9.84 +/- 1.05 0.200% * 0.3838% (0.52 0.02 0.43) = 0.001% HB VAL 94 - HN VAL 105 9.73 +/- 1.46 0.285% * 0.1821% (0.25 0.02 0.02) = 0.001% HB2 ARG+ 84 - HN VAL 105 13.28 +/- 2.06 0.059% * 0.1785% (0.24 0.02 0.02) = 0.000% HB3 GLU- 18 - HN VAL 105 12.65 +/- 1.95 0.059% * 0.0958% (0.13 0.02 0.02) = 0.000% HB3 PRO 116 - HN VAL 105 13.64 +/- 2.22 0.035% * 0.0319% (0.04 0.02 0.02) = 0.000% HG2 PRO 31 - HN VAL 94 20.23 +/- 1.24 0.002% * 0.1126% (0.15 0.02 0.02) = 0.000% HG2 PRO 31 - HN VAL 105 19.64 +/- 2.05 0.003% * 0.0281% (0.04 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN VAL 94 32.73 +/- 2.00 0.000% * 0.3838% (0.52 0.02 0.02) = 0.000% HB3 GLU- 50 - HN VAL 94 30.25 +/- 3.51 0.000% * 0.2252% (0.31 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN VAL 105 32.38 +/- 2.87 0.000% * 0.0958% (0.13 0.02 0.02) = 0.000% HB3 GLU- 50 - HN VAL 105 29.96 +/- 3.86 0.000% * 0.0562% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 525 (8.81, 8.82, 121.40 ppm): 1 diagonal assignment: * HN LYS+ 32 - HN LYS+ 32 (0.89) kept Peak 526 (4.96, 8.82, 121.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 527 (1.98, 8.82, 121.40 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 PRO 104 - HN LYS+ 32 17.47 +/- 1.36 22.002% * 21.8107% (0.92 0.02 0.02) = 37.885% HB VAL 73 - HN LYS+ 32 18.77 +/- 1.13 15.089% * 20.4950% (0.86 0.02 0.02) = 24.415% HB3 GLU- 109 - HN LYS+ 32 22.54 +/- 4.59 9.678% * 10.5929% (0.45 0.02 0.02) = 8.094% HG2 PRO 86 - HN LYS+ 32 18.59 +/- 2.42 18.341% * 5.2603% (0.22 0.02 0.02) = 7.617% HB2 LYS+ 108 - HN LYS+ 32 25.05 +/- 4.26 3.818% * 21.1897% (0.89 0.02 0.02) = 6.386% HG3 PRO 116 - HN LYS+ 32 19.92 +/- 2.21 10.863% * 7.2925% (0.31 0.02 0.02) = 6.254% HB VAL 122 - HN LYS+ 32 21.59 +/- 2.71 7.374% * 9.7135% (0.41 0.02 0.02) = 5.655% HB VAL 105 - HN LYS+ 32 19.58 +/- 2.92 12.836% * 3.6456% (0.15 0.02 0.02) = 3.694% Peak unassigned. Peak 528 (1.58, 8.82, 121.40 ppm): 10 chemical-shift based assignments, quality = 0.759, support = 2.93, residual support = 44.3: * O HB3 LYS+ 32 - HN LYS+ 32 2.73 +/- 0.33 67.216% * 95.8874% (0.76 2.94 44.38) = 99.873% kept HD3 LYS+ 32 - HN LYS+ 32 3.60 +/- 1.25 31.931% * 0.2375% (0.28 0.02 44.38) = 0.117% HB ILE 19 - HN LYS+ 32 6.33 +/- 0.62 0.789% * 0.7659% (0.89 0.02 0.02) = 0.009% HG LEU 17 - HN LYS+ 32 13.46 +/- 2.67 0.021% * 0.7408% (0.86 0.02 0.02) = 0.000% HG13 ILE 29 - HN LYS+ 32 10.55 +/- 0.57 0.030% * 0.2375% (0.28 0.02 0.02) = 0.000% HB3 LEU 17 - HN LYS+ 32 13.29 +/- 2.15 0.011% * 0.1690% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LYS+ 32 21.26 +/- 1.55 0.000% * 0.7884% (0.92 0.02 0.02) = 0.000% QG2 THR 24 - HN LYS+ 32 16.86 +/- 0.92 0.002% * 0.1690% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LYS+ 32 22.06 +/- 1.31 0.000% * 0.6839% (0.80 0.02 0.02) = 0.000% HB3 LEU 90 - HN LYS+ 32 24.22 +/- 2.71 0.000% * 0.3205% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.46, 8.82, 121.40 ppm): 9 chemical-shift based assignments, quality = 0.96, support = 3.77, residual support = 44.4: * O HA LYS+ 32 - HN LYS+ 32 2.93 +/- 0.01 99.930% * 97.2091% (0.96 3.77 44.38) = 100.000% kept HA VAL 99 - HN LYS+ 32 11.25 +/- 1.26 0.038% * 0.4277% (0.80 0.02 0.02) = 0.000% HA GLU- 50 - HN LYS+ 32 14.76 +/- 2.45 0.012% * 0.4931% (0.92 0.02 0.02) = 0.000% HA ILE 100 - HN LYS+ 32 14.95 +/- 1.00 0.006% * 0.5341% (1.00 0.02 0.02) = 0.000% HA ILE 101 - HN LYS+ 32 17.24 +/- 1.09 0.003% * 0.5330% (0.99 0.02 0.02) = 0.000% HA PRO 86 - HN LYS+ 32 18.93 +/- 2.57 0.002% * 0.5294% (0.99 0.02 0.02) = 0.000% HA LYS+ 111 - HN LYS+ 32 17.13 +/- 3.21 0.007% * 0.0723% (0.13 0.02 0.02) = 0.000% HB THR 24 - HN LYS+ 32 19.26 +/- 0.71 0.001% * 0.0824% (0.15 0.02 0.02) = 0.000% HA ASN 76 - HN LYS+ 32 22.53 +/- 1.49 0.001% * 0.1189% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 530 (4.73, 8.82, 121.40 ppm): 4 chemical-shift based assignments, quality = 0.723, support = 2.63, residual support = 8.59: * O HA PRO 31 - HN LYS+ 32 2.20 +/- 0.06 99.725% * 98.4896% (0.72 2.63 8.59) = 99.999% kept HA2 GLY 30 - HN LYS+ 32 6.09 +/- 0.23 0.222% * 0.4241% (0.41 0.02 0.47) = 0.001% HA VAL 40 - HN LYS+ 32 7.96 +/- 0.61 0.054% * 0.5022% (0.48 0.02 0.02) = 0.000% HA MET 118 - HN LYS+ 32 24.09 +/- 2.07 0.000% * 0.5841% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 531 (8.99, 8.82, 121.40 ppm): 1 chemical-shift based assignment, quality = 0.222, support = 0.02, residual support = 0.02: HN MET 97 - HN LYS+ 32 9.71 +/- 0.86 100.000% *100.0000% (0.22 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 4.21 A, eliminated. Peak unassigned. Peak 532 (7.31, 8.82, 121.40 ppm): 7 chemical-shift based assignments, quality = 0.306, support = 2.01, residual support = 25.8: * QE PHE 34 - HN LYS+ 32 2.25 +/- 0.34 59.596% * 63.3330% (0.41 2.70 34.54) = 74.717% kept HZ PHE 34 - HN LYS+ 32 2.74 +/- 0.81 39.304% * 32.4675% (0.41 1.38 34.54) = 25.261% QD PHE 34 - HN LYS+ 32 4.27 +/- 0.27 1.071% * 0.9916% (0.86 0.02 34.54) = 0.021% HN VAL 47 - HN LYS+ 32 8.35 +/- 0.97 0.023% * 1.0552% (0.92 0.02 0.02) = 0.000% HN ILE 48 - HN LYS+ 32 10.49 +/- 0.80 0.005% * 0.6014% (0.52 0.02 0.02) = 0.000% HN ARG+ 84 - HN LYS+ 32 15.93 +/- 2.29 0.001% * 1.0814% (0.94 0.02 0.02) = 0.000% HZ2 TRP 51 - HN LYS+ 32 16.11 +/- 1.02 0.000% * 0.4700% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 535 (0.94, 8.30, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.453, support = 2.99, residual support = 16.0: * QG2 VAL 99 - HN VAL 99 2.85 +/- 0.82 86.761% * 91.8246% (0.45 2.99 16.07) = 99.854% kept HG LEU 74 - HN VAL 99 6.08 +/- 1.11 5.610% * 0.7281% (0.54 0.02 0.02) = 0.051% HG12 ILE 68 - HN VAL 99 6.76 +/- 1.76 3.976% * 0.9729% (0.72 0.02 0.33) = 0.048% QG1 VAL 105 - HN VAL 99 10.20 +/- 3.29 3.004% * 1.0470% (0.77 0.02 0.02) = 0.039% QG2 VAL 62 - HN VAL 99 10.93 +/- 2.32 0.187% * 1.0262% (0.76 0.02 0.02) = 0.002% QD1 LEU 17 - HN VAL 99 9.96 +/- 1.34 0.125% * 1.0262% (0.76 0.02 0.02) = 0.002% QG2 ILE 29 - HN VAL 99 10.32 +/- 1.67 0.108% * 0.9729% (0.72 0.02 0.02) = 0.001% HG12 ILE 29 - HN VAL 99 13.31 +/- 2.64 0.085% * 1.0470% (0.77 0.02 0.02) = 0.001% QG2 VAL 73 - HN VAL 99 9.81 +/- 1.12 0.142% * 0.4864% (0.36 0.02 0.02) = 0.001% HG3 LYS+ 63 - HN VAL 99 18.71 +/- 2.41 0.003% * 0.8687% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 536 (2.16, 8.30, 121.53 ppm): 11 chemical-shift based assignments, quality = 0.144, support = 3.36, residual support = 16.1: O HB VAL 99 - HN VAL 99 3.00 +/- 0.51 98.280% * 85.7404% (0.14 3.36 16.07) = 99.961% kept HG2 PRO 104 - HN VAL 99 9.61 +/- 1.71 0.537% * 2.8855% (0.82 0.02 0.02) = 0.018% HB3 GLU- 75 - HN VAL 99 8.58 +/- 1.42 0.538% * 1.4766% (0.42 0.02 0.02) = 0.009% HB3 PRO 104 - HN VAL 99 10.13 +/- 1.74 0.287% * 1.1969% (0.34 0.02 0.02) = 0.004% HB2 ASP- 82 - HN VAL 99 10.71 +/- 2.62 0.153% * 1.7658% (0.50 0.02 0.02) = 0.003% HG2 GLN 102 - HN VAL 99 10.89 +/- 1.33 0.079% * 1.8833% (0.53 0.02 0.02) = 0.002% HB3 LYS+ 78 - HN VAL 99 12.69 +/- 2.64 0.048% * 1.8833% (0.53 0.02 0.02) = 0.001% HG3 GLN 102 - HN VAL 99 11.63 +/- 1.12 0.047% * 1.0926% (0.31 0.02 0.02) = 0.001% HB VAL 47 - HN VAL 99 13.15 +/- 2.08 0.022% * 0.6482% (0.18 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 99 16.71 +/- 1.76 0.005% * 0.6482% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 99 17.24 +/- 2.41 0.003% * 0.7793% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.92, 8.30, 121.53 ppm): 3 chemical-shift based assignments, quality = 0.799, support = 3.37, residual support = 17.4: * O HA HIS+ 98 - HN VAL 99 2.42 +/- 0.16 99.941% * 98.8860% (0.80 3.37 17.36) = 100.000% kept HA ALA 33 - HN VAL 99 10.16 +/- 1.75 0.033% * 0.5570% (0.76 0.02 0.02) = 0.000% HA GLN 102 - HN VAL 99 9.79 +/- 1.00 0.025% * 0.5570% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 538 (3.15, 8.30, 121.53 ppm): 10 chemical-shift based assignments, quality = 0.612, support = 3.5, residual support = 17.4: * HB3 HIS+ 98 - HN VAL 99 3.66 +/- 0.77 99.019% * 96.9556% (0.61 3.50 17.36) = 99.997% kept HE3 LYS+ 72 - HN VAL 99 11.37 +/- 2.05 0.439% * 0.2013% (0.22 0.02 0.02) = 0.001% HD3 ARG+ 84 - HN VAL 99 13.11 +/- 2.74 0.394% * 0.2235% (0.25 0.02 0.02) = 0.001% HD3 PRO 35 - HN VAL 99 14.91 +/- 2.12 0.061% * 0.7240% (0.80 0.02 0.02) = 0.000% HB3 PHE 34 - HN VAL 99 15.27 +/- 1.63 0.040% * 0.4391% (0.49 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN VAL 99 20.90 +/- 3.66 0.012% * 0.2235% (0.25 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN VAL 99 17.75 +/- 2.05 0.016% * 0.1433% (0.16 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 99 17.24 +/- 2.41 0.013% * 0.1675% (0.19 0.02 0.02) = 0.000% HD2 ARG+ 53 - HN VAL 99 25.35 +/- 3.01 0.002% * 0.6987% (0.77 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN VAL 99 24.79 +/- 2.67 0.004% * 0.2235% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 539 (2.89, 8.30, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.642, support = 3.49, residual support = 17.4: * HB2 HIS+ 98 - HN VAL 99 4.17 +/- 0.43 99.976% * 99.4874% (0.64 3.49 17.36) = 100.000% kept HA1 GLY 58 - HN VAL 99 17.24 +/- 2.41 0.024% * 0.5126% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 540 (1.66, 8.30, 121.53 ppm): 5 chemical-shift based assignments, quality = 0.561, support = 0.017, residual support = 0.017: HB3 MET 97 - HN VAL 99 6.24 +/- 0.97 84.710% * 21.6387% (0.66 0.02 0.02) = 85.141% kept HB3 ARG+ 22 - HN VAL 99 11.67 +/- 3.12 12.060% * 19.6230% (0.60 0.02 0.02) = 10.992% HG3 ARG+ 84 - HN VAL 99 12.16 +/- 2.05 3.098% * 26.0795% (0.79 0.02 0.02) = 3.752% HB3 MET 126 - HN VAL 99 24.61 +/- 4.84 0.087% * 23.4409% (0.71 0.02 0.02) = 0.095% HD3 LYS+ 55 - HN VAL 99 25.60 +/- 3.44 0.046% * 9.2179% (0.28 0.02 0.02) = 0.020% Reference assignment not found: HB VAL 99 - HN VAL 99 Distance limit 5.50 A violated in 13 structures by 0.89 A, eliminated. Peak unassigned. Peak 541 (0.58, 8.31, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.405, support = 1.47, residual support = 5.77: QD1 ILE 101 - HN VAL 99 4.48 +/- 1.32 98.234% * 97.7375% (0.41 1.47 5.78) = 99.958% kept QD1 LEU 23 - HN VAL 99 12.52 +/- 2.28 1.766% * 2.2625% (0.69 0.02 0.02) = 0.042% Distance limit 5.50 A violated in 6 structures by 0.16 A, kept. Peak 542 (4.98, 8.30, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.431, support = 0.0199, residual support = 0.334: HA ILE 68 - HN VAL 99 5.10 +/- 1.51 99.034% * 75.0260% (0.43 0.02 0.33) = 99.676% kept HA PHE 34 - HN VAL 99 13.88 +/- 1.88 0.966% * 24.9740% (0.14 0.02 0.02) = 0.324% Distance limit 5.50 A violated in 9 structures by 0.50 A, eliminated. Peak unassigned. Peak 543 (4.76, 8.46, 121.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 544 (4.35, 8.46, 121.46 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 545 (8.08, 8.09, 121.23 ppm): 1 diagonal assignment: * HN LYS+ 110 - HN LYS+ 110 (0.86) kept Peak 546 (1.61, 8.09, 121.23 ppm): 10 chemical-shift based assignments, quality = 0.481, support = 2.64, residual support = 8.12: * HG2 LYS+ 110 - HN LYS+ 110 3.96 +/- 0.87 56.755% * 47.8541% (0.87 4.77 14.69) = 55.303% kept HG3 LYS+ 110 - HN LYS+ 110 4.17 +/- 0.87 42.914% * 51.1508% (0.87 5.08 14.69) = 44.696% HB3 LEU 17 - HN LYS+ 110 13.82 +/- 1.63 0.064% * 0.1942% (0.84 0.02 0.02) = 0.000% HG12 ILE 101 - HN LYS+ 110 14.20 +/- 3.48 0.101% * 0.0979% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 110 18.87 +/- 4.58 0.036% * 0.1805% (0.78 0.02 0.02) = 0.000% HB ILE 100 - HN LYS+ 110 16.58 +/- 3.22 0.061% * 0.0979% (0.42 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 110 19.37 +/- 4.74 0.035% * 0.0827% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 110 20.83 +/- 3.68 0.011% * 0.1611% (0.70 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 110 25.59 +/- 5.01 0.020% * 0.0827% (0.36 0.02 0.02) = 0.000% HB2 LEU 67 - HN LYS+ 110 23.88 +/- 3.36 0.003% * 0.0979% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 547 (8.07, 8.08, 121.15 ppm): 1 diagonal assignment: * HN LYS+ 110 - HN LYS+ 110 (0.68) kept Peak 548 (2.21, 8.08, 121.15 ppm): 14 chemical-shift based assignments, quality = 0.932, support = 3.34, residual support = 14.4: * HG3 GLU- 109 - HN LYS+ 110 4.21 +/- 0.78 92.717% * 95.0773% (0.93 3.34 14.36) = 99.973% kept HG3 GLU- 107 - HN LYS+ 110 9.48 +/- 1.31 2.266% * 0.5033% (0.82 0.02 0.02) = 0.013% HG3 MET 118 - HN LYS+ 110 12.85 +/- 3.94 1.543% * 0.3898% (0.64 0.02 0.02) = 0.007% HB3 PRO 104 - HN LYS+ 110 9.00 +/- 1.50 2.638% * 0.0930% (0.15 0.02 0.02) = 0.003% HB2 LYS+ 113 - HN LYS+ 110 11.00 +/- 1.34 0.456% * 0.4825% (0.79 0.02 0.02) = 0.002% HG3 GLU- 18 - HN LYS+ 110 13.82 +/- 2.06 0.172% * 0.4825% (0.79 0.02 0.02) = 0.001% HB VAL 99 - HN LYS+ 110 16.54 +/- 3.19 0.094% * 0.2261% (0.37 0.02 0.02) = 0.000% HG3 GLU- 75 - HN LYS+ 110 16.38 +/- 2.62 0.077% * 0.1860% (0.30 0.02 0.02) = 0.000% HG3 MET 126 - HN LYS+ 110 19.80 +/- 3.49 0.017% * 0.5906% (0.97 0.02 0.02) = 0.000% HG2 MET 126 - HN LYS+ 110 19.73 +/- 3.57 0.017% * 0.3654% (0.60 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 110 31.43 +/- 5.99 0.001% * 0.5226% (0.86 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 110 29.88 +/- 4.56 0.001% * 0.2079% (0.34 0.02 0.02) = 0.000% HG3 GLU- 54 - HN LYS+ 110 35.68 +/- 5.36 0.001% * 0.5562% (0.91 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 110 37.29 +/- 5.14 0.000% * 0.3170% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.22, 8.08, 121.15 ppm): 12 chemical-shift based assignments, quality = 0.406, support = 1.9, residual support = 8.15: O HA GLU- 109 - HN LYS+ 110 2.57 +/- 0.41 54.867% * 50.2071% (0.72 3.34 14.36) = 56.742% kept * O HA LYS+ 110 - HN LYS+ 110 2.65 +/- 0.25 44.224% * 47.4849% (0.99 2.30 14.69) = 43.256% HA LYS+ 108 - HN LYS+ 110 5.93 +/- 0.88 0.901% * 0.0921% (0.22 0.02 0.02) = 0.002% HA GLU- 18 - HN LYS+ 110 14.30 +/- 2.56 0.007% * 0.3313% (0.79 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 110 17.99 +/- 3.68 0.001% * 0.1855% (0.44 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 27.51 +/- 3.93 0.000% * 0.4128% (0.98 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 110 24.01 +/- 3.84 0.000% * 0.0777% (0.19 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 110 31.16 +/- 4.35 0.000% * 0.4128% (0.98 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 110 31.26 +/- 4.23 0.000% * 0.3162% (0.75 0.02 0.02) = 0.000% HA PRO 59 - HN LYS+ 110 32.47 +/- 5.55 0.000% * 0.1032% (0.25 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 110 36.24 +/- 5.18 0.000% * 0.2842% (0.68 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 110 28.79 +/- 3.55 0.000% * 0.0921% (0.22 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 550 (1.61, 8.08, 121.15 ppm): 10 chemical-shift based assignments, quality = 0.546, support = 2.64, residual support = 8.14: * HG2 LYS+ 110 - HN LYS+ 110 3.96 +/- 0.87 56.755% * 47.9538% (0.99 4.77 14.69) = 55.413% kept HG3 LYS+ 110 - HN LYS+ 110 4.17 +/- 0.87 42.914% * 51.0300% (0.98 5.08 14.69) = 44.586% HB3 LEU 17 - HN LYS+ 110 13.82 +/- 1.63 0.064% * 0.1903% (0.93 0.02 0.02) = 0.000% HG12 ILE 101 - HN LYS+ 110 14.20 +/- 3.48 0.101% * 0.1059% (0.52 0.02 0.02) = 0.000% HB ILE 100 - HN LYS+ 110 16.58 +/- 3.22 0.061% * 0.1059% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN LYS+ 110 18.87 +/- 4.58 0.036% * 0.1745% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 110 19.37 +/- 4.74 0.035% * 0.0755% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 78 - HN LYS+ 110 20.83 +/- 3.68 0.011% * 0.1681% (0.82 0.02 0.02) = 0.000% HG LEU 23 - HN LYS+ 110 25.59 +/- 5.01 0.020% * 0.0902% (0.44 0.02 0.02) = 0.000% HB2 LEU 67 - HN LYS+ 110 23.88 +/- 3.36 0.003% * 0.1059% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.75, 8.08, 121.15 ppm): 5 chemical-shift based assignments, quality = 0.69, support = 0.0141, residual support = 0.0141: HA MET 118 - HN LYS+ 110 12.89 +/- 3.55 38.602% * 39.1738% (0.98 0.02 0.02) = 70.611% kept HA ASP- 115 - HN LYS+ 110 12.93 +/- 2.49 32.120% * 9.8553% (0.25 0.02 0.02) = 14.781% HA VAL 40 - HN LYS+ 110 22.67 +/- 4.06 4.178% * 39.5236% (0.99 0.02 0.02) = 7.711% HA PRO 116 - HN LYS+ 110 14.48 +/- 2.29 17.940% * 6.0983% (0.15 0.02 0.02) = 5.109% HA PRO 31 - HN LYS+ 110 21.33 +/- 3.94 7.161% * 5.3489% (0.13 0.02 0.02) = 1.789% Distance limit 5.50 A violated in 20 structures by 7.39 A, eliminated. Peak unassigned. Peak 552 (4.45, 8.30, 121.27 ppm): 8 chemical-shift based assignments, quality = 0.555, support = 3.13, residual support = 16.1: * O HA VAL 99 - HN VAL 99 2.87 +/- 0.05 95.121% * 97.0028% (0.56 3.13 16.07) = 99.976% kept HA ILE 100 - HN VAL 99 5.22 +/- 0.44 3.154% * 0.4965% (0.44 0.02 5.21) = 0.017% HA ILE 101 - HN VAL 99 7.19 +/- 0.86 0.513% * 0.5179% (0.46 0.02 5.78) = 0.003% HA LYS+ 111 - HN VAL 99 11.51 +/- 2.73 1.004% * 0.2549% (0.23 0.02 0.02) = 0.003% HA LYS+ 32 - HN VAL 99 8.95 +/- 1.46 0.200% * 0.4011% (0.36 0.02 0.02) = 0.001% HA PRO 86 - HN VAL 99 16.28 +/- 1.58 0.003% * 0.4503% (0.40 0.02 0.02) = 0.000% HB THR 24 - HN VAL 99 17.65 +/- 3.07 0.003% * 0.2780% (0.25 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 99 20.78 +/- 2.56 0.001% * 0.5984% (0.54 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 553 (8.30, 8.30, 121.27 ppm): 1 diagonal assignment: * HN VAL 99 - HN VAL 99 (0.42) kept Peak 554 (2.02, 8.22, 121.12 ppm): 30 chemical-shift based assignments, quality = 0.8, support = 3.09, residual support = 14.4: * O HB VAL 105 - HN VAL 105 2.74 +/- 0.44 72.410% * 90.8662% (0.80 3.09 14.44) = 99.923% kept HG2 PRO 86 - HN VAL 94 5.01 +/- 1.54 13.211% * 0.0971% (0.13 0.02 3.24) = 0.019% HB3 PRO 112 - HN VAL 105 7.48 +/- 1.68 1.731% * 0.7334% (1.00 0.02 0.02) = 0.019% HB3 LYS+ 110 - HN VAL 105 5.43 +/- 0.92 1.808% * 0.3578% (0.49 0.02 2.63) = 0.010% HB2 PRO 112 - HN VAL 105 7.67 +/- 1.74 0.789% * 0.7334% (1.00 0.02 0.02) = 0.009% HB3 PRO 112 - HN VAL 94 6.43 +/- 1.51 3.196% * 0.1411% (0.19 0.02 2.97) = 0.007% HB2 PRO 112 - HN VAL 94 6.46 +/- 1.54 2.764% * 0.1411% (0.19 0.02 2.97) = 0.006% HG2 PRO 116 - HN VAL 94 6.44 +/- 2.07 1.776% * 0.1401% (0.19 0.02 0.02) = 0.004% HG3 PRO 86 - HN VAL 94 5.89 +/- 1.33 1.552% * 0.0393% (0.05 0.02 3.24) = 0.001% HB VAL 105 - HN VAL 94 8.42 +/- 2.29 0.406% * 0.1132% (0.15 0.02 0.02) = 0.001% HB3 GLU- 107 - HN VAL 105 8.99 +/- 1.11 0.089% * 0.4755% (0.65 0.02 1.35) = 0.001% HG2 PRO 86 - HN VAL 105 11.57 +/- 1.55 0.029% * 0.5049% (0.69 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 105 10.40 +/- 1.82 0.046% * 0.2998% (0.41 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 105 12.89 +/- 2.84 0.015% * 0.7285% (0.99 0.02 0.02) = 0.000% HG3 PRO 86 - HN VAL 105 12.22 +/- 1.64 0.052% * 0.2044% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN VAL 94 9.75 +/- 2.09 0.084% * 0.0688% (0.09 0.02 0.02) = 0.000% HB2 GLU- 18 - HN VAL 105 13.57 +/- 1.87 0.008% * 0.6376% (0.87 0.02 0.02) = 0.000% HB2 GLU- 18 - HN VAL 94 11.19 +/- 1.13 0.022% * 0.1226% (0.17 0.02 0.43) = 0.000% HB3 PRO 31 - HN VAL 105 18.92 +/- 1.95 0.001% * 0.7093% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN VAL 105 20.47 +/- 2.09 0.001% * 0.7093% (0.97 0.02 0.02) = 0.000% HB3 GLU- 107 - HN VAL 94 14.98 +/- 1.76 0.003% * 0.0915% (0.12 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 94 15.04 +/- 2.40 0.004% * 0.0577% (0.08 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 105 23.89 +/- 3.39 0.000% * 0.6785% (0.92 0.02 0.02) = 0.000% HB3 PRO 31 - HN VAL 94 19.41 +/- 1.34 0.001% * 0.1365% (0.19 0.02 0.02) = 0.000% HB3 GLU- 45 - HN VAL 105 26.24 +/- 2.19 0.000% * 0.5886% (0.80 0.02 0.02) = 0.000% HB VAL 62 - HN VAL 105 23.50 +/- 2.85 0.000% * 0.2044% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN VAL 94 22.29 +/- 1.24 0.000% * 0.1365% (0.19 0.02 0.02) = 0.000% HG2 GLU- 64 - HN VAL 94 26.19 +/- 2.90 0.000% * 0.1305% (0.18 0.02 0.02) = 0.000% HB3 GLU- 45 - HN VAL 94 27.72 +/- 1.44 0.000% * 0.1132% (0.15 0.02 0.02) = 0.000% HB VAL 62 - HN VAL 94 25.59 +/- 1.78 0.000% * 0.0393% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.38, 8.22, 121.12 ppm): 20 chemical-shift based assignments, quality = 0.445, support = 0.0138, residual support = 0.455: HA THR 95 - HN VAL 105 6.20 +/- 1.84 29.518% * 7.8507% (0.65 0.02 0.66) = 68.791% kept HA THR 95 - HN VAL 94 4.87 +/- 0.10 62.033% * 1.5102% (0.12 0.02 13.32) = 27.810% HA LYS+ 117 - HN VAL 94 9.10 +/- 1.91 6.573% * 0.7963% (0.07 0.02 0.02) = 1.554% HA LYS+ 117 - HN VAL 105 14.33 +/- 3.56 0.928% * 4.1396% (0.34 0.02 0.02) = 1.141% HA SER 88 - HN VAL 94 11.82 +/- 2.10 0.853% * 1.8693% (0.15 0.02 0.02) = 0.473% HA SER 88 - HN VAL 105 18.23 +/- 2.78 0.060% * 9.7176% (0.80 0.02 0.02) = 0.174% HA ALA 37 - HN VAL 105 24.33 +/- 2.99 0.005% * 11.2027% (0.92 0.02 0.02) = 0.017% HA THR 38 - HN VAL 105 24.44 +/- 2.26 0.004% * 9.2745% (0.76 0.02 0.02) = 0.012% HA LYS+ 60 - HN VAL 105 28.82 +/- 3.90 0.002% * 10.5269% (0.87 0.02 0.02) = 0.007% HA2 GLY 26 - HN VAL 105 25.72 +/- 3.13 0.004% * 5.4408% (0.45 0.02 0.02) = 0.006% HA ASN 57 - HN VAL 105 30.41 +/- 3.23 0.001% * 11.4799% (0.95 0.02 0.02) = 0.004% HA TRP 51 - HN VAL 105 31.48 +/- 2.58 0.001% * 12.1088% (1.00 0.02 0.02) = 0.003% HA ALA 37 - HN VAL 94 25.74 +/- 2.67 0.004% * 2.1550% (0.18 0.02 0.02) = 0.002% HA THR 38 - HN VAL 94 25.63 +/- 2.37 0.004% * 1.7841% (0.15 0.02 0.02) = 0.002% HA1 GLY 26 - HN VAL 105 27.41 +/- 3.13 0.002% * 2.1253% (0.18 0.02 0.02) = 0.002% HA2 GLY 26 - HN VAL 94 26.06 +/- 1.19 0.003% * 1.0466% (0.09 0.02 0.02) = 0.001% HA TRP 51 - HN VAL 94 31.44 +/- 2.21 0.001% * 2.3293% (0.19 0.02 0.02) = 0.001% HA LYS+ 60 - HN VAL 94 31.49 +/- 2.38 0.001% * 2.0250% (0.17 0.02 0.02) = 0.001% HA ASN 57 - HN VAL 94 31.99 +/- 1.60 0.001% * 2.2083% (0.18 0.02 0.02) = 0.001% HA1 GLY 26 - HN VAL 94 27.71 +/- 1.20 0.002% * 0.4088% (0.03 0.02 0.02) = 0.000% Reference assignment not found: HA VAL 73 - HN VAL 94 Distance limit 5.38 A violated in 11 structures by 1.20 A, eliminated. Peak unassigned. Peak 556 (0.89, 8.22, 121.12 ppm): 28 chemical-shift based assignments, quality = 0.922, support = 3.23, residual support = 14.4: * QG2 VAL 105 - HN VAL 105 3.09 +/- 0.79 71.765% * 93.5522% (0.92 3.24 14.44) = 99.879% kept QG1 VAL 122 - HN VAL 105 5.59 +/- 1.72 11.417% * 0.5434% (0.87 0.02 0.02) = 0.092% QG2 VAL 122 - HN VAL 105 6.18 +/- 1.61 2.961% * 0.2351% (0.38 0.02 0.02) = 0.010% QG1 VAL 122 - HN VAL 94 7.73 +/- 2.93 5.130% * 0.1045% (0.17 0.02 0.02) = 0.008% QG2 VAL 122 - HN VAL 94 7.51 +/- 3.31 6.395% * 0.0452% (0.07 0.02 0.02) = 0.004% QG1 VAL 80 - HN VAL 105 12.08 +/- 2.54 0.202% * 0.6045% (0.97 0.02 0.02) = 0.002% QG2 VAL 105 - HN VAL 94 7.81 +/- 1.83 0.936% * 0.1112% (0.18 0.02 0.02) = 0.002% QG2 ILE 100 - HN VAL 105 9.82 +/- 1.77 0.481% * 0.0967% (0.15 0.02 0.02) = 0.001% QG2 VAL 87 - HN VAL 94 9.56 +/- 1.48 0.275% * 0.0965% (0.15 0.02 0.02) = 0.000% QG1 VAL 80 - HN VAL 94 11.38 +/- 2.49 0.182% * 0.1163% (0.19 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 105 12.20 +/- 1.46 0.055% * 0.3395% (0.54 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 105 12.91 +/- 1.63 0.022% * 0.4303% (0.69 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 105 14.21 +/- 2.11 0.018% * 0.5016% (0.80 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 105 15.69 +/- 2.15 0.010% * 0.4787% (0.76 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 105 13.36 +/- 1.83 0.034% * 0.1395% (0.22 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 105 16.30 +/- 1.73 0.009% * 0.5232% (0.84 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 105 15.71 +/- 1.99 0.010% * 0.4052% (0.65 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 105 18.78 +/- 1.92 0.003% * 0.5618% (0.90 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 94 14.95 +/- 2.94 0.018% * 0.0828% (0.13 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 105 18.92 +/- 1.62 0.003% * 0.4549% (0.73 0.02 0.02) = 0.000% QG2 ILE 100 - HN VAL 94 13.36 +/- 2.34 0.045% * 0.0186% (0.03 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 94 15.98 +/- 1.69 0.008% * 0.0653% (0.10 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 94 16.77 +/- 1.14 0.004% * 0.0921% (0.15 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 94 17.35 +/- 1.83 0.004% * 0.0780% (0.12 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 94 18.50 +/- 1.42 0.003% * 0.1006% (0.16 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 94 18.99 +/- 1.42 0.002% * 0.1081% (0.17 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 94 16.87 +/- 2.41 0.007% * 0.0268% (0.04 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 94 19.26 +/- 1.03 0.002% * 0.0875% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 557 (8.21, 8.22, 121.12 ppm): 2 diagonal assignments: * HN VAL 105 - HN VAL 105 (0.92) kept HN VAL 94 - HN VAL 94 (0.17) Peak 558 (2.16, 8.22, 121.12 ppm): 22 chemical-shift based assignments, quality = 0.319, support = 1.91, residual support = 4.6: * O HB3 PRO 104 - HN VAL 105 3.19 +/- 1.08 62.841% * 35.5849% (0.49 2.91 7.03) = 65.470% kept HG2 PRO 104 - HN VAL 105 4.08 +/- 0.80 18.960% * 62.1076% (1.00 2.48 7.03) = 34.476% HG2 PRO 104 - HN VAL 94 6.75 +/- 2.26 10.276% * 0.0965% (0.19 0.02 0.02) = 0.029% HB3 PRO 104 - HN VAL 94 6.30 +/- 1.38 5.294% * 0.0470% (0.09 0.02 0.02) = 0.007% HG2 GLN 102 - HN VAL 105 8.82 +/- 1.43 0.669% * 0.3642% (0.73 0.02 0.02) = 0.007% HG3 GLN 102 - HN VAL 105 8.63 +/- 1.48 0.995% * 0.1548% (0.31 0.02 0.02) = 0.005% HB2 ASP- 82 - HN VAL 105 11.79 +/- 3.41 0.358% * 0.3446% (0.69 0.02 0.02) = 0.004% HB3 GLU- 75 - HN VAL 105 10.40 +/- 1.82 0.215% * 0.2442% (0.49 0.02 0.02) = 0.002% HB3 LYS+ 78 - HN VAL 105 13.82 +/- 3.46 0.066% * 0.2840% (0.57 0.02 0.02) = 0.001% HB2 ASP- 82 - HN VAL 94 12.11 +/- 3.11 0.210% * 0.0663% (0.13 0.02 0.02) = 0.000% HB VAL 99 - HN VAL 105 12.41 +/- 2.24 0.036% * 0.1117% (0.22 0.02 0.02) = 0.000% HG2 GLN 102 - HN VAL 94 14.31 +/- 2.41 0.015% * 0.0701% (0.14 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 94 15.04 +/- 2.40 0.018% * 0.0470% (0.09 0.02 0.02) = 0.000% HG3 GLN 102 - HN VAL 94 14.09 +/- 2.39 0.018% * 0.0298% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN VAL 94 16.18 +/- 3.28 0.010% * 0.0546% (0.11 0.02 0.02) = 0.000% HB VAL 99 - HN VAL 94 15.09 +/- 2.12 0.016% * 0.0215% (0.04 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 105 22.83 +/- 2.00 0.001% * 0.0878% (0.18 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 105 23.88 +/- 2.75 0.001% * 0.0878% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 105 26.98 +/- 3.29 0.000% * 0.1357% (0.27 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 94 22.57 +/- 1.30 0.001% * 0.0169% (0.03 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 94 23.20 +/- 1.13 0.001% * 0.0169% (0.03 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 94 28.79 +/- 1.44 0.000% * 0.0261% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 559 (1.37, 8.22, 121.12 ppm): 18 chemical-shift based assignments, quality = 0.114, support = 0.53, residual support = 0.302: QB ALA 91 - HN VAL 94 6.14 +/- 0.76 42.128% * 40.7336% (0.16 0.75 0.43) = 70.729% kept HB2 LEU 17 - HN VAL 94 5.90 +/- 1.12 49.063% * 13.9265% (0.03 1.39 3.95) = 28.162% HG2 LYS+ 78 - HN VAL 105 14.42 +/- 3.78 1.252% * 6.6360% (0.98 0.02 0.02) = 0.342% QB ALA 91 - HN VAL 105 11.11 +/- 1.10 1.269% * 5.6549% (0.84 0.02 0.02) = 0.296% HB2 LEU 17 - HN VAL 105 10.01 +/- 1.97 3.507% * 1.0446% (0.15 0.02 0.02) = 0.151% HG LEU 74 - HN VAL 105 12.20 +/- 1.46 0.813% * 3.4581% (0.51 0.02 0.02) = 0.116% HB3 LYS+ 20 - HN VAL 105 16.14 +/- 2.34 0.228% * 6.0716% (0.90 0.02 0.02) = 0.057% HG13 ILE 19 - HN VAL 105 14.17 +/- 1.98 0.318% * 4.1063% (0.61 0.02 0.02) = 0.054% HG3 ARG+ 22 - HN VAL 105 20.05 +/- 4.41 0.194% * 4.3796% (0.65 0.02 0.02) = 0.035% HG2 LYS+ 78 - HN VAL 94 15.93 +/- 3.78 0.353% * 1.2765% (0.19 0.02 0.02) = 0.019% HB3 LYS+ 20 - HN VAL 94 14.71 +/- 1.01 0.219% * 1.1680% (0.17 0.02 0.02) = 0.011% HG13 ILE 19 - HN VAL 94 14.15 +/- 0.88 0.255% * 0.7899% (0.12 0.02 0.02) = 0.008% QG2 THR 39 - HN VAL 105 20.56 +/- 2.04 0.026% * 5.8726% (0.87 0.02 0.02) = 0.006% HD3 LYS+ 20 - HN VAL 105 19.07 +/- 2.41 0.069% * 1.8823% (0.28 0.02 0.02) = 0.005% HG LEU 74 - HN VAL 94 15.98 +/- 1.69 0.175% * 0.6652% (0.10 0.02 0.02) = 0.005% HG3 ARG+ 22 - HN VAL 94 20.16 +/- 2.60 0.042% * 0.8425% (0.12 0.02 0.02) = 0.001% QG2 THR 39 - HN VAL 94 22.02 +/- 2.31 0.022% * 1.1297% (0.17 0.02 0.02) = 0.001% HD3 LYS+ 20 - HN VAL 94 17.62 +/- 1.01 0.067% * 0.3621% (0.05 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 16 structures by 0.67 A, eliminated. Peak unassigned. Peak 560 (4.10, 8.22, 121.12 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 3.18, residual support = 14.4: * O HA VAL 105 - HN VAL 105 2.88 +/- 0.04 98.770% * 97.0011% (1.00 3.18 14.44) = 99.996% kept HB THR 106 - HN VAL 105 6.42 +/- 0.42 0.875% * 0.4186% (0.69 0.02 20.62) = 0.004% HA VAL 105 - HN VAL 94 8.68 +/- 1.54 0.291% * 0.1172% (0.19 0.02 0.02) = 0.000% HA ALA 70 - HN VAL 105 14.72 +/- 2.49 0.011% * 0.5090% (0.84 0.02 0.02) = 0.000% HB THR 106 - HN VAL 94 11.76 +/- 1.97 0.043% * 0.0805% (0.13 0.02 0.02) = 0.000% HA ALA 70 - HN VAL 94 17.05 +/- 3.37 0.007% * 0.0979% (0.16 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 105 21.13 +/- 2.03 0.001% * 0.3969% (0.65 0.02 0.02) = 0.000% HA THR 46 - HN VAL 105 26.46 +/- 1.93 0.000% * 0.5465% (0.90 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 94 22.41 +/- 1.10 0.000% * 0.0763% (0.13 0.02 0.02) = 0.000% HA LYS+ 63 - HN VAL 105 25.32 +/- 3.46 0.000% * 0.0940% (0.15 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 105 28.57 +/- 3.88 0.000% * 0.1067% (0.18 0.02 0.02) = 0.000% HA THR 46 - HN VAL 94 27.24 +/- 1.69 0.000% * 0.1051% (0.17 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 105 34.63 +/- 2.93 0.000% * 0.3450% (0.57 0.02 0.02) = 0.000% HA LYS+ 63 - HN VAL 94 27.89 +/- 2.43 0.000% * 0.0181% (0.03 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 94 34.85 +/- 2.30 0.000% * 0.0664% (0.11 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 94 30.66 +/- 2.05 0.000% * 0.0205% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 561 (4.20, 8.06, 121.15 ppm): 12 chemical-shift based assignments, quality = 0.394, support = 2.52, residual support = 10.8: * O HA GLU- 109 - HN LYS+ 110 2.57 +/- 0.41 55.207% * 69.9141% (0.52 3.34 14.36) = 75.368% kept O HA LYS+ 110 - HN LYS+ 110 2.65 +/- 0.25 44.783% * 28.1681% (0.31 2.30 14.69) = 24.632% HA GLU- 18 - HN LYS+ 110 14.30 +/- 2.56 0.007% * 0.0965% (0.12 0.02 0.02) = 0.000% HA ASP- 82 - HN LYS+ 110 17.99 +/- 3.68 0.001% * 0.4249% (0.53 0.02 0.02) = 0.000% HA MET 126 - HN LYS+ 110 18.63 +/- 3.63 0.001% * 0.2281% (0.28 0.02 0.02) = 0.000% HA VAL 73 - HN LYS+ 110 19.39 +/- 2.57 0.000% * 0.0759% (0.09 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 110 24.01 +/- 3.84 0.000% * 0.1015% (0.13 0.02 0.02) = 0.000% HA ALA 42 - HN LYS+ 110 27.51 +/- 3.93 0.000% * 0.2281% (0.28 0.02 0.02) = 0.000% HA GLU- 64 - HN LYS+ 110 28.79 +/- 3.55 0.000% * 0.3471% (0.43 0.02 0.02) = 0.000% HB3 SER 49 - HN LYS+ 110 31.16 +/- 4.35 0.000% * 0.2629% (0.33 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 110 31.26 +/- 4.23 0.000% * 0.0858% (0.11 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 110 36.24 +/- 5.18 0.000% * 0.0669% (0.08 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 562 (1.95, 8.06, 121.15 ppm): 14 chemical-shift based assignments, quality = 0.372, support = 3.25, residual support = 14.4: * HB3 GLU- 109 - HN LYS+ 110 3.39 +/- 0.73 96.757% * 93.6861% (0.37 3.25 14.36) = 99.981% kept HB VAL 122 - HN LYS+ 110 9.70 +/- 2.95 1.293% * 0.6098% (0.39 0.02 0.02) = 0.009% HG2 PRO 112 - HN LYS+ 110 8.25 +/- 1.06 1.187% * 0.6417% (0.41 0.02 0.02) = 0.008% HG3 PRO 104 - HN LYS+ 110 9.24 +/- 1.13 0.501% * 0.1869% (0.12 0.02 0.02) = 0.001% HG3 PRO 116 - HN LYS+ 110 14.84 +/- 2.38 0.046% * 0.7014% (0.45 0.02 0.02) = 0.000% HB3 PRO 35 - HN LYS+ 110 21.68 +/- 7.01 0.139% * 0.2335% (0.15 0.02 0.02) = 0.000% HB2 PRO 116 - HN LYS+ 110 15.19 +/- 2.06 0.037% * 0.5768% (0.37 0.02 0.02) = 0.000% HB2 GLU- 75 - HN LYS+ 110 16.79 +/- 2.77 0.016% * 0.7943% (0.51 0.02 0.02) = 0.000% HG3 PRO 31 - HN LYS+ 110 20.91 +/- 3.78 0.009% * 0.8378% (0.54 0.02 0.02) = 0.000% HB ILE 29 - HN LYS+ 110 23.03 +/- 3.96 0.006% * 0.3452% (0.22 0.02 0.02) = 0.000% HB2 LEU 23 - HN LYS+ 110 26.13 +/- 5.20 0.006% * 0.1662% (0.11 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 110 20.56 +/- 2.85 0.004% * 0.2335% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN LYS+ 110 36.35 +/- 4.96 0.000% * 0.8397% (0.54 0.02 0.02) = 0.000% HB3 GLU- 56 - HN LYS+ 110 33.80 +/- 4.57 0.000% * 0.1471% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 563 (8.06, 8.06, 121.15 ppm): 1 diagonal assignment: * HN LYS+ 110 - HN LYS+ 110 (0.13) kept Peak 564 (0.82, 8.06, 121.15 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG1 VAL 94 - HN LYS+ 110 9.57 +/- 1.65 28.161% * 13.0147% (0.54 0.02 0.02) = 41.671% QB ALA 93 - HN LYS+ 110 9.95 +/- 2.40 25.062% * 5.8870% (0.24 0.02 0.02) = 16.775% HG3 LYS+ 113 - HN LYS+ 110 11.38 +/- 1.61 9.445% * 13.1017% (0.54 0.02 0.02) = 14.069% HG2 LYS+ 113 - HN LYS+ 110 11.84 +/- 1.62 6.857% * 12.6722% (0.52 0.02 0.02) = 9.880% QD2 LEU 17 - HN LYS+ 110 13.00 +/- 1.29 3.898% * 12.6722% (0.52 0.02 0.02) = 5.616% QD1 ILE 100 - HN LYS+ 110 13.48 +/- 3.47 11.663% * 2.2996% (0.09 0.02 0.02) = 3.049% QD1 ILE 29 - HN LYS+ 110 20.94 +/- 3.95 2.272% * 9.5350% (0.39 0.02 0.02) = 2.463% HG2 LYS+ 117 - HN LYS+ 110 15.64 +/- 4.41 5.249% * 3.6509% (0.15 0.02 0.02) = 2.179% QD2 LEU 90 - HN LYS+ 110 15.23 +/- 2.47 1.550% * 11.7762% (0.49 0.02 0.02) = 2.076% HG3 LYS+ 117 - HN LYS+ 110 16.06 +/- 4.58 4.473% * 2.2996% (0.09 0.02 0.02) = 1.170% QD2 LEU 67 - HN LYS+ 110 18.02 +/- 2.77 0.759% * 8.4944% (0.35 0.02 0.02) = 0.733% HG LEU 74 - HN LYS+ 110 17.62 +/- 2.37 0.610% * 4.5964% (0.19 0.02 0.02) = 0.319% Peak unassigned. Peak 565 (4.00, 8.06, 121.15 ppm): 6 chemical-shift based assignments, quality = 0.281, support = 0.0136, residual support = 0.0136: HB THR 95 - HN LYS+ 110 10.77 +/- 2.74 68.402% * 16.0154% (0.41 0.02 0.02) = 67.978% kept HA1 GLY 92 - HN LYS+ 110 14.30 +/- 2.39 25.517% * 16.0154% (0.41 0.02 0.02) = 25.359% HB3 SER 77 - HN LYS+ 110 21.31 +/- 3.15 3.106% * 19.7262% (0.51 0.02 0.02) = 3.802% HA LYS+ 44 - HN LYS+ 110 24.01 +/- 3.84 1.480% * 20.8651% (0.54 0.02 0.02) = 1.916% HB THR 39 - HN LYS+ 110 27.15 +/- 4.55 0.385% * 20.9098% (0.54 0.02 0.02) = 0.499% HB THR 38 - HN LYS+ 110 24.61 +/- 5.24 1.111% * 6.4681% (0.17 0.02 0.02) = 0.446% Distance limit 5.50 A violated in 20 structures by 5.27 A, eliminated. Peak unassigned. Peak 566 (1.70, 7.96, 121.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 568 (4.75, 8.40, 121.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 569 (0.90, 8.40, 121.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 570 (7.31, 7.32, 121.07 ppm): 1 diagonal assignment: * HN ARG+ 84 - HN ARG+ 84 (0.94) kept Peak 571 (7.66, 7.32, 121.07 ppm): 2 chemical-shift based assignments, quality = 0.945, support = 3.94, residual support = 14.9: * T HN TYR 83 - HN ARG+ 84 2.70 +/- 0.63 99.988% * 99.7992% (0.94 3.94 14.87) = 100.000% kept HD21 ASN 89 - HN ARG+ 84 15.94 +/- 2.91 0.012% * 0.2008% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 572 (1.77, 7.32, 121.07 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 4.4, residual support = 37.1: * O HB2 ARG+ 84 - HN ARG+ 84 3.62 +/- 0.11 93.877% * 97.8448% (0.90 4.40 37.12) = 99.975% kept HB3 GLU- 18 - HN ARG+ 84 10.75 +/- 2.61 4.323% * 0.4451% (0.90 0.02 0.02) = 0.021% HB VAL 94 - HN ARG+ 84 9.09 +/- 1.46 0.759% * 0.3974% (0.80 0.02 0.02) = 0.003% HB3 LYS+ 113 - HN ARG+ 84 12.03 +/- 2.79 0.928% * 0.0869% (0.17 0.02 0.02) = 0.001% HB3 PRO 116 - HN ARG+ 84 12.50 +/- 1.33 0.073% * 0.2416% (0.49 0.02 0.02) = 0.000% HG2 PRO 31 - HN ARG+ 84 16.14 +/- 1.89 0.014% * 0.2225% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN ARG+ 84 15.73 +/- 1.78 0.020% * 0.0869% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN ARG+ 84 23.23 +/- 3.23 0.002% * 0.1532% (0.31 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN ARG+ 84 28.19 +/- 3.79 0.001% * 0.4451% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN ARG+ 84 21.01 +/- 1.97 0.003% * 0.0766% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.27, 7.32, 121.07 ppm): 13 chemical-shift based assignments, quality = 0.999, support = 3.95, residual support = 37.1: * O HA ARG+ 84 - HN ARG+ 84 2.86 +/- 0.08 96.236% * 95.8958% (1.00 3.95 37.12) = 99.981% kept HA SER 85 - HN ARG+ 84 5.05 +/- 0.34 3.639% * 0.4762% (0.98 0.02 12.39) = 0.019% HA GLU- 75 - HN ARG+ 84 11.62 +/- 1.93 0.036% * 0.4214% (0.87 0.02 0.02) = 0.000% HA2 GLY 114 - HN ARG+ 84 10.83 +/- 1.89 0.058% * 0.2556% (0.53 0.02 0.02) = 0.000% HA ALA 91 - HN ARG+ 84 14.55 +/- 2.37 0.013% * 0.4688% (0.96 0.02 0.02) = 0.000% HA VAL 65 - HN ARG+ 84 17.98 +/- 2.94 0.004% * 0.4847% (1.00 0.02 0.02) = 0.000% HA LEU 90 - HN ARG+ 84 14.33 +/- 2.07 0.009% * 0.1997% (0.41 0.02 0.02) = 0.000% HA THR 106 - HN ARG+ 84 15.94 +/- 1.60 0.004% * 0.2750% (0.57 0.02 0.02) = 0.000% HA LYS+ 108 - HN ARG+ 84 20.73 +/- 2.69 0.001% * 0.1351% (0.28 0.02 0.02) = 0.000% HD3 PRO 59 - HN ARG+ 84 25.83 +/- 2.80 0.000% * 0.4762% (0.98 0.02 0.02) = 0.000% HA GLU- 56 - HN ARG+ 84 26.84 +/- 3.06 0.000% * 0.3143% (0.65 0.02 0.02) = 0.000% HA PRO 52 - HN ARG+ 84 30.18 +/- 2.70 0.000% * 0.4762% (0.98 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 84 26.53 +/- 2.23 0.000% * 0.1211% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.87, 7.32, 121.07 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 3.61, residual support = 37.1: * O HB3 ARG+ 84 - HN ARG+ 84 3.01 +/- 0.38 99.041% * 97.9440% (0.73 3.61 37.12) = 99.998% kept HG2 GLU- 18 - HN ARG+ 84 11.39 +/- 2.21 0.569% * 0.1866% (0.25 0.02 0.02) = 0.001% HB2 PRO 104 - HN ARG+ 84 9.91 +/- 1.46 0.184% * 0.4841% (0.65 0.02 0.02) = 0.001% HG3 PRO 112 - HN ARG+ 84 10.49 +/- 1.76 0.129% * 0.1155% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ARG+ 84 15.63 +/- 3.33 0.020% * 0.5140% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN ARG+ 84 13.50 +/- 2.19 0.018% * 0.4538% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 66 - HN ARG+ 84 14.61 +/- 3.10 0.039% * 0.1866% (0.25 0.02 0.02) = 0.000% HB3 PRO 59 - HN ARG+ 84 27.77 +/- 2.77 0.000% * 0.1155% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.66, 7.32, 121.07 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 4.48, residual support = 37.1: * HG3 ARG+ 84 - HN ARG+ 84 2.02 +/- 0.47 99.983% * 98.7242% (1.00 4.48 37.12) = 100.000% kept HB3 MET 97 - HN ARG+ 84 10.87 +/- 1.75 0.014% * 0.4070% (0.92 0.02 0.02) = 0.000% HB3 ARG+ 22 - HN ARG+ 84 14.96 +/- 4.33 0.003% * 0.3824% (0.87 0.02 0.02) = 0.000% HB3 MET 126 - HN ARG+ 84 24.39 +/- 4.80 0.000% * 0.3202% (0.73 0.02 0.02) = 0.000% HG LEU 23 - HN ARG+ 84 19.23 +/- 3.36 0.000% * 0.0680% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN ARG+ 84 31.32 +/- 3.28 0.000% * 0.0982% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 576 (4.65, 7.32, 121.07 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 3.86, residual support = 14.9: * O HA TYR 83 - HN ARG+ 84 3.08 +/- 0.53 99.930% * 96.0585% (0.34 3.86 14.87) = 99.999% kept HA LYS+ 20 - HN ARG+ 84 13.07 +/- 2.97 0.046% * 1.4563% (1.00 0.02 0.02) = 0.001% HA LYS+ 120 - HN ARG+ 84 15.49 +/- 2.77 0.019% * 1.2661% (0.87 0.02 0.02) = 0.000% HA ASP- 36 - HN ARG+ 84 23.02 +/- 5.08 0.005% * 1.2191% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 577 (3.68, 7.32, 121.07 ppm): 4 chemical-shift based assignments, quality = 0.99, support = 0.75, residual support = 6.17: * HA LYS+ 81 - HN ARG+ 84 3.86 +/- 0.60 99.985% * 92.7952% (0.99 0.75 6.17) = 100.000% kept HA SER 27 - HN ARG+ 84 22.97 +/- 3.98 0.008% * 2.4745% (0.99 0.02 0.02) = 0.000% HA ILE 48 - HN ARG+ 84 22.19 +/- 2.36 0.006% * 2.4913% (1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HN ARG+ 84 28.91 +/- 3.11 0.001% * 2.2391% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 578 (8.41, 8.42, 120.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 579 (4.75, 8.42, 120.82 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 580 (2.75, 8.45, 120.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 581 (4.75, 8.45, 120.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 582 (8.62, 8.63, 120.72 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (0.92) kept Peak 583 (4.27, 8.63, 120.72 ppm): 14 chemical-shift based assignments, quality = 0.673, support = 2.17, residual support = 8.52: * O HA ARG+ 84 - HN SER 85 2.47 +/- 0.12 71.573% * 45.5681% (0.98 3.16 12.39) = 68.782% kept O HA SER 85 - HN SER 85 2.89 +/- 0.02 28.335% * 52.2422% (1.00 3.55 7.17) = 31.218% HA2 GLY 114 - HN SER 85 9.76 +/- 2.03 0.042% * 0.1211% (0.41 0.02 0.02) = 0.000% HA ALA 91 - HN SER 85 13.18 +/- 1.92 0.005% * 0.2940% (1.00 0.02 0.02) = 0.000% HA PRO 104 - HN SER 85 11.83 +/- 2.45 0.032% * 0.0455% (0.15 0.02 0.02) = 0.000% HA LEU 90 - HN SER 85 12.18 +/- 1.87 0.008% * 0.1550% (0.53 0.02 0.02) = 0.000% HA GLU- 75 - HN SER 85 14.56 +/- 2.76 0.004% * 0.2252% (0.76 0.02 0.02) = 0.000% HA THR 106 - HN SER 85 16.69 +/- 2.19 0.001% * 0.2024% (0.69 0.02 0.02) = 0.000% HA VAL 65 - HN SER 85 20.78 +/- 3.02 0.000% * 0.2921% (0.99 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 85 21.22 +/- 2.76 0.000% * 0.0583% (0.20 0.02 0.02) = 0.000% HD3 PRO 59 - HN SER 85 28.06 +/- 2.77 0.000% * 0.2947% (1.00 0.02 0.02) = 0.000% HA PRO 52 - HN SER 85 31.68 +/- 2.32 0.000% * 0.2947% (1.00 0.02 0.02) = 0.000% HA GLU- 56 - HN SER 85 28.85 +/- 2.71 0.000% * 0.1550% (0.53 0.02 0.02) = 0.000% HA PRO 59 - HN SER 85 28.81 +/- 2.44 0.000% * 0.0516% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 584 (3.85, 8.63, 120.72 ppm): 9 chemical-shift based assignments, quality = 0.34, support = 2.81, residual support = 7.16: * O HB2 SER 85 - HN SER 85 3.03 +/- 0.54 89.892% * 92.1838% (0.34 2.81 7.17) = 99.782% kept HD3 PRO 86 - HN SER 85 4.72 +/- 0.15 8.768% * 1.9201% (1.00 0.02 1.23) = 0.203% HA VAL 87 - HN SER 85 7.43 +/- 0.57 0.676% * 1.2422% (0.65 0.02 0.02) = 0.010% HB3 SER 88 - HN SER 85 10.80 +/- 1.81 0.149% * 1.4674% (0.76 0.02 0.02) = 0.003% HA2 GLY 92 - HN SER 85 11.40 +/- 2.46 0.274% * 0.5339% (0.28 0.02 0.02) = 0.002% HD3 PRO 116 - HN SER 85 9.98 +/- 1.67 0.236% * 0.2963% (0.15 0.02 0.02) = 0.001% HA LYS+ 44 - HN SER 85 19.62 +/- 1.68 0.002% * 1.1058% (0.58 0.02 0.02) = 0.000% HA VAL 125 - HN SER 85 22.04 +/- 4.17 0.003% * 0.2963% (0.15 0.02 0.02) = 0.000% HA ILE 48 - HN SER 85 23.86 +/- 1.86 0.001% * 0.9543% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 585 (4.84, 8.63, 120.72 ppm): 3 chemical-shift based assignments, quality = 0.237, support = 0.0115, residual support = 0.0115: HA THR 96 - HN SER 85 9.15 +/- 1.62 68.926% * 29.2260% (0.41 0.02 0.02) = 57.610% kept HA MET 97 - HN SER 85 11.02 +/- 2.81 29.766% * 48.8323% (0.69 0.02 0.02) = 41.569% HA GLU- 107 - HN SER 85 19.33 +/- 2.09 1.308% * 21.9418% (0.31 0.02 0.02) = 0.821% Distance limit 5.50 A violated in 19 structures by 3.65 A, eliminated. Peak unassigned. Peak 586 (4.04, 8.63, 120.72 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 2.81, residual support = 7.17: * O HB3 SER 85 - HN SER 85 3.03 +/- 0.52 99.975% * 98.5067% (1.00 2.81 7.17) = 100.000% kept HB3 SER 77 - HN SER 85 15.30 +/- 2.24 0.019% * 0.3550% (0.51 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 85 19.62 +/- 1.68 0.002% * 0.6299% (0.90 0.02 0.02) = 0.000% HB THR 38 - HN SER 85 20.96 +/- 6.09 0.004% * 0.1946% (0.28 0.02 0.02) = 0.000% HB2 SER 49 - HN SER 85 26.26 +/- 2.42 0.000% * 0.3138% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 587 (1.75, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.866, support = 3.79, residual support = 12.4: * HB2 ARG+ 84 - HN SER 85 2.68 +/- 0.45 99.213% * 98.6507% (0.87 3.79 12.39) = 99.996% kept HB VAL 94 - HN SER 85 7.96 +/- 1.73 0.631% * 0.5672% (0.94 0.02 0.38) = 0.004% HB3 GLU- 18 - HN SER 85 10.66 +/- 2.27 0.155% * 0.2045% (0.34 0.02 0.02) = 0.000% HB3 GLU- 50 - HN SER 85 27.43 +/- 3.15 0.000% * 0.2919% (0.49 0.02 0.02) = 0.000% HB ILE 48 - HN SER 85 24.05 +/- 1.74 0.000% * 0.0811% (0.14 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN SER 85 29.61 +/- 3.31 0.000% * 0.2045% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 588 (1.89, 8.63, 120.72 ppm): 8 chemical-shift based assignments, quality = 0.763, support = 3.12, residual support = 12.4: * HB3 ARG+ 84 - HN SER 85 3.80 +/- 0.28 98.986% * 96.3486% (0.76 3.12 12.39) = 99.995% kept HB3 GLN 102 - HN SER 85 14.97 +/- 3.30 0.601% * 0.3622% (0.45 0.02 0.02) = 0.002% HG2 GLU- 18 - HN SER 85 11.54 +/- 1.86 0.249% * 0.8008% (0.99 0.02 0.02) = 0.002% HB3 MET 118 - HN SER 85 14.63 +/- 2.28 0.078% * 0.5227% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN SER 85 15.67 +/- 2.85 0.059% * 0.6469% (0.80 0.02 0.02) = 0.000% HB3 CYS 123 - HN SER 85 18.13 +/- 3.56 0.024% * 0.7008% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN SER 85 25.99 +/- 3.56 0.003% * 0.2246% (0.28 0.02 0.02) = 0.000% HB3 GLU- 54 - HN SER 85 30.27 +/- 3.04 0.001% * 0.3933% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 589 (4.70, 8.63, 120.72 ppm): 6 chemical-shift based assignments, quality = 0.125, support = 0.0162, residual support = 0.0162: HA TYR 83 - HN SER 85 6.35 +/- 0.28 92.888% * 5.5942% (0.15 0.02 0.02) = 81.138% kept HA ASN 89 - HN SER 85 12.10 +/- 1.95 4.761% * 16.2549% (0.45 0.02 0.02) = 12.084% HA ASN 119 - HN SER 85 15.22 +/- 2.78 1.347% * 17.6479% (0.49 0.02 0.02) = 3.711% HA2 GLY 30 - HN SER 85 16.16 +/- 2.01 0.509% * 24.9048% (0.69 0.02 0.02) = 1.979% HA PRO 31 - HN SER 85 17.35 +/- 2.77 0.468% * 13.6075% (0.37 0.02 0.02) = 0.994% HA THR 61 - HN SER 85 25.56 +/- 2.49 0.027% * 21.9907% (0.61 0.02 0.02) = 0.093% Distance limit 5.50 A violated in 20 structures by 0.85 A, eliminated. Peak unassigned. Peak 590 (1.58, 7.98, 120.59 ppm): 10 chemical-shift based assignments, quality = 0.495, support = 0.0105, residual support = 0.0105: HB3 LYS+ 32 - HN LEU 43 10.31 +/- 0.49 40.129% * 18.5336% (0.94 0.02 0.02) = 52.552% kept HD3 LYS+ 32 - HN LEU 43 11.09 +/- 0.92 27.600% * 9.5366% (0.48 0.02 0.02) = 18.598% HB ILE 19 - HN LEU 43 11.99 +/- 0.43 16.080% * 13.4582% (0.68 0.02 0.17) = 15.291% HG3 LYS+ 60 - HN LEU 43 15.38 +/- 2.97 7.233% * 14.2270% (0.72 0.02 0.02) = 7.271% HD3 LYS+ 60 - HN LEU 43 16.22 +/- 2.46 4.092% * 11.0923% (0.56 0.02 0.02) = 3.207% HG LEU 17 - HN LEU 43 18.19 +/- 2.53 2.010% * 12.6744% (0.64 0.02 0.02) = 1.800% HB3 LEU 17 - HN LEU 43 18.35 +/- 2.48 1.823% * 7.3532% (0.37 0.02 0.02) = 0.947% HG3 LYS+ 110 - HN LEU 43 24.42 +/- 3.72 0.468% * 4.8854% (0.25 0.02 0.02) = 0.162% HG2 LYS+ 110 - HN LEU 43 24.56 +/- 3.82 0.486% * 4.3619% (0.22 0.02 0.02) = 0.150% HB3 LEU 90 - HN LEU 43 29.74 +/- 2.27 0.078% * 3.8773% (0.20 0.02 0.02) = 0.021% Distance limit 5.50 A violated in 20 structures by 4.81 A, eliminated. Peak unassigned. Peak 591 (-0.12, 7.97, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.606, support = 5.05, residual support = 42.3: * QD1 LEU 43 - HN LEU 43 3.60 +/- 0.36 100.000% *100.0000% (0.61 5.05 42.33) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 592 (2.09, 7.97, 120.59 ppm): 12 chemical-shift based assignments, quality = 0.851, support = 4.68, residual support = 42.3: * O HB2 LEU 43 - HN LEU 43 2.38 +/- 0.14 90.945% * 96.7318% (0.85 4.69 42.33) = 99.975% kept O HB3 LEU 43 - HN LEU 43 3.51 +/- 0.02 9.028% * 0.2422% (0.50 0.02 42.33) = 0.025% HB VAL 65 - HN LEU 43 11.65 +/- 1.12 0.008% * 0.4047% (0.83 0.02 0.02) = 0.000% HG3 GLU- 56 - HN LEU 43 12.85 +/- 2.06 0.008% * 0.2251% (0.46 0.02 0.02) = 0.000% HA1 GLY 58 - HN LEU 43 11.32 +/- 0.58 0.009% * 0.0770% (0.16 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LEU 43 17.35 +/- 0.67 0.001% * 0.4278% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN LEU 43 23.99 +/- 3.76 0.000% * 0.3950% (0.81 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN LEU 43 24.59 +/- 3.98 0.000% * 0.3711% (0.77 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LEU 43 19.08 +/- 2.40 0.001% * 0.0847% (0.17 0.02 0.02) = 0.000% HB VAL 87 - HN LEU 43 26.33 +/- 3.50 0.000% * 0.4129% (0.85 0.02 0.02) = 0.000% HB VAL 125 - HN LEU 43 29.91 +/- 4.27 0.000% * 0.4194% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LEU 43 28.48 +/- 2.86 0.000% * 0.2083% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 593 (1.43, 7.97, 120.59 ppm): 10 chemical-shift based assignments, quality = 0.22, support = 2.1, residual support = 9.41: * QB ALA 42 - HN LEU 43 3.06 +/- 0.07 89.108% * 80.6264% (0.22 2.10 9.43) = 99.812% kept QG2 THR 38 - HN LEU 43 4.63 +/- 0.43 8.345% * 0.9509% (0.27 0.02 3.81) = 0.110% HD3 LYS+ 44 - HN LEU 43 6.24 +/- 1.10 2.426% * 2.2371% (0.64 0.02 5.74) = 0.075% QB ALA 37 - HN LEU 43 9.77 +/- 0.44 0.089% * 0.9509% (0.27 0.02 0.02) = 0.001% HB3 LYS+ 60 - HN LEU 43 15.07 +/- 2.97 0.014% * 3.0197% (0.87 0.02 0.02) = 0.001% HG LEU 74 - HN LEU 43 13.47 +/- 0.83 0.013% * 1.0710% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN LEU 43 18.20 +/- 1.33 0.002% * 3.0197% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN LEU 43 20.56 +/- 1.96 0.001% * 2.9731% (0.85 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LEU 43 28.70 +/- 4.48 0.000% * 2.2371% (0.64 0.02 0.02) = 0.000% HG LEU 90 - HN LEU 43 30.85 +/- 3.03 0.000% * 2.9142% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.70, 7.97, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.823, support = 0.0187, residual support = 0.0187: HA ILE 48 - HN LEU 43 10.70 +/- 0.36 87.501% * 41.5062% (0.88 0.02 0.02) = 93.587% kept HD2 PRO 52 - HN LEU 43 17.19 +/- 0.88 5.317% * 26.9538% (0.57 0.02 0.02) = 3.693% HA SER 27 - HN LEU 43 17.32 +/- 0.48 4.915% * 12.8600% (0.27 0.02 0.02) = 1.629% HA LYS+ 81 - HN LEU 43 20.60 +/- 2.21 2.266% * 18.6801% (0.40 0.02 0.02) = 1.091% Distance limit 5.50 A violated in 20 structures by 5.20 A, eliminated. Peak unassigned. Peak 595 (3.43, 7.97, 120.59 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 0.236, residual support = 0.973: HA THR 39 - HN LEU 43 5.13 +/- 0.45 95.032% * 74.8375% (0.77 0.24 0.98) = 99.629% kept HA VAL 62 - HN LEU 43 10.59 +/- 1.04 1.969% * 6.5248% (0.79 0.02 0.02) = 0.180% HB2 SER 69 - HN LEU 43 10.40 +/- 0.77 1.621% * 7.1313% (0.87 0.02 0.02) = 0.162% HA ILE 48 - HN LEU 43 10.70 +/- 0.36 1.278% * 1.3045% (0.16 0.02 0.02) = 0.023% HA VAL 80 - HN LEU 43 18.90 +/- 2.48 0.072% * 2.9910% (0.36 0.02 0.02) = 0.003% HB THR 79 - HN LEU 43 21.30 +/- 2.37 0.027% * 7.2110% (0.87 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 596 (0.47, 7.97, 120.59 ppm): 3 chemical-shift based assignments, quality = 0.882, support = 4.05, residual support = 42.3: * QD2 LEU 43 - HN LEU 43 3.31 +/- 0.23 92.355% * 99.6135% (0.88 4.05 42.33) = 99.983% kept QG2 ILE 68 - HN LEU 43 5.20 +/- 0.42 7.519% * 0.2020% (0.36 0.02 34.85) = 0.017% QD2 LEU 74 - HN LEU 43 10.25 +/- 0.75 0.125% * 0.1844% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 597 (7.74, 7.97, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 3.42, residual support = 9.43: * T HN ALA 42 - HN LEU 43 2.39 +/- 0.08 99.990% * 98.6275% (0.67 3.42 9.43) = 100.000% kept HN ALA 37 - HN LEU 43 11.36 +/- 0.65 0.010% * 0.4575% (0.54 0.02 0.02) = 0.000% HN VAL 125 - HN LEU 43 28.61 +/- 4.24 0.000% * 0.4879% (0.57 0.02 0.02) = 0.000% HN SER 124 - HN LEU 43 28.47 +/- 3.18 0.000% * 0.4270% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 602 (8.29, 8.31, 120.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 607 (7.77, 7.77, 120.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 608 (1.98, 7.77, 120.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 609 (1.90, 8.25, 120.21 ppm): 12 chemical-shift based assignments, quality = 0.173, support = 0.0127, residual support = 0.0127: HB3 MET 118 - HN ASN 89 11.48 +/- 2.08 41.615% * 13.0381% (0.27 0.02 0.02) = 63.374% kept HB3 CYS 123 - HN ASN 89 18.27 +/- 4.42 8.256% * 12.0357% (0.25 0.02 0.02) = 11.606% HB3 ARG+ 84 - HN ASN 89 13.05 +/- 2.28 27.445% * 3.2511% (0.07 0.02 0.02) = 10.421% HG2 GLU- 18 - HN ASN 89 16.75 +/- 1.75 4.489% * 9.4676% (0.20 0.02 0.02) = 4.965% HG3 LYS+ 120 - HN ASN 89 14.97 +/- 2.75 11.513% * 3.6251% (0.08 0.02 0.02) = 4.875% HB3 PRO 35 - HN ASN 89 25.06 +/- 7.16 5.284% * 5.3601% (0.11 0.02 0.02) = 3.308% HB3 GLN 102 - HN ASN 89 22.68 +/- 3.51 0.705% * 12.3335% (0.26 0.02 0.02) = 1.015% HB ILE 29 - HN ASN 89 26.18 +/- 2.97 0.428% * 3.6251% (0.08 0.02 0.02) = 0.181% HB2 LEU 23 - HN ASN 89 29.64 +/- 2.96 0.157% * 6.8596% (0.14 0.02 0.02) = 0.126% HD3 LYS+ 63 - HN ASN 89 35.66 +/- 3.78 0.045% * 10.4401% (0.22 0.02 0.02) = 0.055% HB3 GLU- 54 - HN ASN 89 38.44 +/- 3.52 0.033% * 12.5826% (0.26 0.02 0.02) = 0.048% HB3 GLU- 56 - HN ASN 89 38.26 +/- 3.11 0.030% * 7.3816% (0.15 0.02 0.02) = 0.026% Reference assignment not found: HB3 MET 118 - HN MET 118 Distance limit 5.50 A violated in 20 structures by 5.98 A, eliminated. Peak unassigned. Peak 610 (4.22, 8.24, 120.21 ppm): Eliminated by volume filter. No tentative assignment possible. 12 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLU- 18 - HN ASN 89 16.03 +/- 1.90 31.621% * 10.1419% (0.11 0.02 0.02) = 35.205% HA ASP- 82 - HN ASN 89 15.68 +/- 2.99 39.224% * 7.3482% (0.08 0.02 0.02) = 31.640% HA LYS+ 110 - HN ASN 89 18.80 +/- 2.30 14.482% * 13.8431% (0.15 0.02 0.02) = 22.008% HA GLU- 109 - HN ASN 89 21.22 +/- 2.50 5.981% * 11.1837% (0.12 0.02 0.02) = 7.342% HA LYS+ 108 - HN ASN 89 23.40 +/- 3.58 5.748% * 2.4460% (0.03 0.02 0.02) = 1.543% HA ALA 42 - HN ASN 89 32.00 +/- 3.19 0.533% * 13.6902% (0.15 0.02 0.02) = 0.801% HB3 SER 49 - HN ASN 89 34.78 +/- 3.27 0.295% * 13.9357% (0.15 0.02 0.02) = 0.452% HA SER 49 - HN ASN 89 35.04 +/- 2.85 0.291% * 9.5939% (0.10 0.02 0.02) = 0.306% HA LYS+ 44 - HN ASN 89 28.35 +/- 2.30 0.975% * 2.6987% (0.03 0.02 0.02) = 0.289% HA GLU- 64 - HN ASN 89 33.28 +/- 3.86 0.519% * 3.8833% (0.04 0.02 0.02) = 0.221% HA GLU- 54 - HN ASN 89 39.91 +/- 3.68 0.146% * 8.4713% (0.09 0.02 0.02) = 0.136% HA PRO 59 - HN ASN 89 37.67 +/- 3.13 0.185% * 2.7640% (0.03 0.02 0.02) = 0.056% Reference assignment not found: HA ASN 89 - HN ASN 89 Peak unassigned. Peak 611 (8.24, 8.25, 120.21 ppm): 8 chemical-shift based assignments, quality = 0.143, support = 0.0144, residual support = 0.0144: T HN ASP- 115 - HN ASN 89 9.83 +/- 1.67 56.754% * 13.3657% (0.20 0.02 0.02) = 71.943% kept HN VAL 94 - HN ASN 89 11.05 +/- 1.39 30.167% * 4.0979% (0.06 0.02 0.02) = 11.724% T HN LYS+ 81 - HN ASN 89 15.62 +/- 2.55 6.091% * 17.4116% (0.26 0.02 0.02) = 10.059% T HN THR 106 - HN ASN 89 18.98 +/- 3.33 3.394% * 14.7386% (0.22 0.02 0.02) = 4.745% HN VAL 105 - HN ASN 89 17.37 +/- 2.51 3.357% * 3.6426% (0.05 0.02 0.02) = 1.160% HN LEU 67 - HN ASN 89 26.60 +/- 2.42 0.161% * 17.4116% (0.26 0.02 0.02) = 0.266% HN SER 49 - HN ASN 89 32.94 +/- 2.62 0.049% * 13.3657% (0.20 0.02 0.02) = 0.062% HN GLY 58 - HN ASN 89 36.25 +/- 2.87 0.027% * 15.9662% (0.24 0.02 0.02) = 0.040% Reference assignment not found: HN MET 118 - HN MET 118 Distance limit 3.72 A violated in 20 structures by 6.11 A, eliminated. Peak unassigned. Peak 612 (1.34, 8.24, 120.21 ppm): 7 chemical-shift based assignments, quality = 0.0384, support = 0.0182, residual support = 0.0182: QB ALA 91 - HN ASN 89 6.30 +/- 0.79 96.274% * 8.4665% (0.04 0.02 0.02) = 90.900% kept HB2 LEU 17 - HN ASN 89 12.60 +/- 1.65 2.342% * 29.3874% (0.15 0.02 0.02) = 7.677% * QB ALA 103 - HN ASN 89 16.32 +/- 3.30 0.942% * 8.4665% (0.04 0.02 0.02) = 0.889% HG13 ILE 19 - HN ASN 89 20.60 +/- 2.18 0.111% * 14.8221% (0.07 0.02 0.02) = 0.183% HB3 LYS+ 20 - HN ASN 89 19.90 +/- 2.88 0.229% * 6.7795% (0.03 0.02 0.02) = 0.173% HG3 ARG+ 22 - HN ASN 89 25.23 +/- 4.21 0.061% * 13.6522% (0.07 0.02 0.02) = 0.092% HG LEU 74 - HN ASN 89 23.55 +/- 2.39 0.041% * 18.4257% (0.09 0.02 0.02) = 0.085% Reference assignment eliminated. Distance limit 5.50 A violated in 16 structures by 0.85 A, eliminated. Peak unassigned. Peak 613 (2.20, 8.25, 120.21 ppm): Eliminated by volume filter. No tentative assignment possible. 16 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG3 MET 118 - HN ASN 89 12.28 +/- 2.56 48.672% * 3.6819% (0.08 0.02 0.02) = 34.467% HB2 LYS+ 113 - HN ASN 89 15.66 +/- 1.97 13.725% * 11.9025% (0.27 0.02 0.02) = 31.419% HB3 PRO 104 - HN ASN 89 15.81 +/- 2.36 11.356% * 4.9042% (0.11 0.02 0.02) = 10.712% HG3 GLU- 18 - HN ASN 89 17.85 +/- 1.82 6.114% * 5.3482% (0.12 0.02 0.02) = 6.289% HB2 ASP- 82 - HN ASN 89 17.53 +/- 2.58 10.430% * 2.9745% (0.07 0.02 0.02) = 5.967% HB VAL 99 - HN ASN 89 22.82 +/- 2.97 1.639% * 8.6622% (0.20 0.02 0.02) = 2.730% HG3 GLU- 109 - HN ASN 89 22.23 +/- 2.43 1.592% * 7.7169% (0.18 0.02 0.02) = 2.362% HG3 GLU- 107 - HN ASN 89 23.49 +/- 3.99 1.611% * 5.8065% (0.13 0.02 0.02) = 1.799% HG2 MET 126 - HN ASN 89 26.48 +/- 4.38 0.603% * 11.0119% (0.25 0.02 0.02) = 1.278% HG3 MET 126 - HN ASN 89 26.52 +/- 4.52 0.656% * 8.6622% (0.20 0.02 0.02) = 1.093% HG2 GLN 102 - HN ASN 89 22.78 +/- 3.31 1.656% * 2.6558% (0.06 0.02 0.02) = 0.846% HB3 GLU- 75 - HN ASN 89 22.86 +/- 2.90 1.602% * 2.1118% (0.05 0.02 0.02) = 0.651% HB2 GLU- 50 - HN ASN 89 34.90 +/- 3.47 0.117% * 6.2761% (0.14 0.02 0.02) = 0.141% HG3 GLU- 54 - HN ASN 89 39.41 +/- 4.17 0.058% * 11.6928% (0.27 0.02 0.02) = 0.130% HA1 GLY 58 - HN ASN 89 34.64 +/- 2.79 0.120% * 3.9365% (0.09 0.02 0.02) = 0.091% HB3 PRO 52 - HN ASN 89 40.20 +/- 3.44 0.049% * 2.6558% (0.06 0.02 0.02) = 0.025% Reference assignment not found: HG3 MET 118 - HN MET 118 Peak unassigned. Peak 614 (7.71, 8.24, 120.21 ppm): 1 chemical-shift based assignment, quality = 0.057, support = 0.02, residual support = 0.02: HN ALA 42 - HN ASN 89 30.79 +/- 3.61 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 25.29 A, eliminated. Peak unassigned. Peak 617 (4.75, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 618 (8.25, 8.48, 120.06 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 619 (7.97, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 620 (0.89, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 621 (7.75, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 622 (1.14, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 623 (0.70, 7.96, 120.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 625 (8.06, 8.26, 120.16 ppm): 3 chemical-shift based assignments, quality = 0.668, support = 0.0187, residual support = 0.0187: HN MET 118 - HN ASN 89 9.43 +/- 1.65 86.843% * 52.6688% (0.71 0.02 0.02) = 93.627% kept HN CYS 121 - HN ASN 89 14.47 +/- 2.73 11.674% * 23.6656% (0.32 0.02 0.02) = 5.655% HN LYS+ 110 - HN ASN 89 19.75 +/- 2.55 1.483% * 23.6656% (0.32 0.02 0.02) = 0.718% Distance limit 5.50 A violated in 20 structures by 3.93 A, eliminated. Peak unassigned. Peak 626 (0.95, 8.74, 120.07 ppm): 10 chemical-shift based assignments, quality = 0.774, support = 4.69, residual support = 44.7: * QG2 VAL 62 - HN VAL 62 2.67 +/- 0.77 97.969% * 96.9969% (0.77 4.69 44.67) = 99.991% kept HG3 LYS+ 63 - HN VAL 62 6.89 +/- 0.64 0.850% * 0.4089% (0.77 0.02 33.13) = 0.004% QG2 ILE 29 - HN VAL 62 8.32 +/- 1.45 0.804% * 0.4171% (0.78 0.02 0.02) = 0.004% HG12 ILE 29 - HN VAL 62 10.71 +/- 2.18 0.213% * 0.4089% (0.77 0.02 0.02) = 0.001% QG2 VAL 99 - HN VAL 62 11.66 +/- 2.46 0.097% * 0.3484% (0.65 0.02 0.02) = 0.000% HG12 ILE 68 - HN VAL 62 11.46 +/- 1.31 0.044% * 0.4171% (0.78 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 62 14.69 +/- 2.29 0.008% * 0.2882% (0.54 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 62 14.20 +/- 2.18 0.011% * 0.0929% (0.17 0.02 0.02) = 0.000% QG1 VAL 105 - HN VAL 62 21.15 +/- 3.35 0.002% * 0.3188% (0.60 0.02 0.02) = 0.000% QD1 LEU 17 - HN VAL 62 19.39 +/- 1.83 0.002% * 0.3029% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 627 (8.74, 8.74, 120.07 ppm): 1 diagonal assignment: * HN VAL 62 - HN VAL 62 (0.51) kept Peak 628 (4.35, 8.74, 120.07 ppm): 9 chemical-shift based assignments, quality = 0.536, support = 5.2, residual support = 28.3: * HB THR 61 - HN VAL 62 3.21 +/- 0.57 97.235% * 97.4088% (0.54 5.20 28.29) = 99.994% kept HA LYS+ 60 - HN VAL 62 6.58 +/- 0.15 2.076% * 0.2047% (0.29 0.02 0.02) = 0.004% HA2 GLY 26 - HN VAL 62 10.60 +/- 2.06 0.162% * 0.4368% (0.63 0.02 0.02) = 0.001% HA ASN 57 - HN VAL 62 9.03 +/- 1.31 0.414% * 0.1517% (0.22 0.02 0.02) = 0.001% HA1 GLY 26 - HN VAL 62 11.33 +/- 1.96 0.098% * 0.5442% (0.78 0.02 0.02) = 0.001% HA THR 38 - HN VAL 62 16.51 +/- 2.01 0.011% * 0.2655% (0.38 0.02 0.02) = 0.000% HA ALA 37 - HN VAL 62 19.67 +/- 2.01 0.004% * 0.1683% (0.24 0.02 0.02) = 0.000% HA VAL 94 - HN VAL 62 25.83 +/- 2.08 0.001% * 0.3308% (0.47 0.02 0.02) = 0.000% HA LYS+ 117 - HN VAL 62 33.55 +/- 2.95 0.000% * 0.4892% (0.70 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 629 (2.05, 8.74, 120.07 ppm): 13 chemical-shift based assignments, quality = 0.754, support = 4.11, residual support = 44.7: * O HB VAL 62 - HN VAL 62 2.81 +/- 0.58 90.858% * 97.0675% (0.75 4.11 44.67) = 99.966% kept HB2 GLU- 45 - HN VAL 62 6.89 +/- 2.12 4.270% * 0.4795% (0.77 0.02 8.71) = 0.023% HB3 GLU- 45 - HN VAL 62 7.63 +/- 2.02 2.597% * 0.2381% (0.38 0.02 8.71) = 0.007% HB2 LYS+ 44 - HN VAL 62 6.57 +/- 1.08 2.244% * 0.1360% (0.22 0.02 1.04) = 0.003% HB3 PRO 31 - HN VAL 62 12.39 +/- 0.91 0.021% * 0.1360% (0.22 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 62 18.18 +/- 2.53 0.003% * 0.3403% (0.54 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN VAL 62 16.03 +/- 2.36 0.005% * 0.1836% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN VAL 62 26.25 +/- 3.41 0.000% * 0.3917% (0.63 0.02 0.02) = 0.000% HG3 PRO 86 - HN VAL 62 27.52 +/- 2.17 0.000% * 0.4721% (0.75 0.02 0.02) = 0.000% HB3 GLU- 107 - HN VAL 62 29.08 +/- 4.50 0.000% * 0.3165% (0.51 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 62 24.24 +/- 3.63 0.001% * 0.0968% (0.15 0.02 0.02) = 0.000% HB3 PRO 112 - HN VAL 62 24.29 +/- 3.68 0.001% * 0.0755% (0.12 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 62 29.93 +/- 2.66 0.000% * 0.0662% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 630 (4.69, 8.74, 120.07 ppm): 7 chemical-shift based assignments, quality = 0.774, support = 3.5, residual support = 28.3: * O HA THR 61 - HN VAL 62 2.47 +/- 0.34 99.993% * 98.3284% (0.77 3.50 28.29) = 100.000% kept HA2 GLY 30 - HN VAL 62 14.88 +/- 1.67 0.006% * 0.1263% (0.17 0.02 0.02) = 0.000% HA TYR 83 - HN VAL 62 19.30 +/- 2.39 0.001% * 0.3211% (0.44 0.02 0.02) = 0.000% HA ASP- 36 - HN VAL 62 22.77 +/- 1.90 0.000% * 0.0875% (0.12 0.02 0.02) = 0.000% HA ASN 119 - HN VAL 62 33.67 +/- 2.71 0.000% * 0.5365% (0.74 0.02 0.02) = 0.000% HA ASN 89 - HN VAL 62 34.26 +/- 3.11 0.000% * 0.5235% (0.72 0.02 0.02) = 0.000% HA LYS+ 120 - HN VAL 62 31.87 +/- 2.36 0.000% * 0.0768% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 631 (7.82, 8.74, 120.07 ppm): 3 chemical-shift based assignments, quality = 0.739, support = 6.83, residual support = 33.1: * T HN LYS+ 63 - HN VAL 62 2.64 +/- 0.28 99.989% * 99.6827% (0.74 6.83 33.13) = 100.000% kept T HN LYS+ 55 - HN VAL 62 13.13 +/- 1.34 0.011% * 0.2120% (0.54 0.02 0.02) = 0.000% HN ALA 93 - HN VAL 62 30.19 +/- 2.13 0.000% * 0.1053% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 632 (1.11, 8.74, 120.07 ppm): 8 chemical-shift based assignments, quality = 0.779, support = 4.76, residual support = 28.3: * QG2 THR 61 - HN VAL 62 3.21 +/- 0.86 99.897% * 98.5950% (0.78 4.76 28.29) = 100.000% kept HG LEU 74 - HN VAL 62 14.69 +/- 2.29 0.029% * 0.4130% (0.78 0.02 0.02) = 0.000% QG2 THR 79 - HN VAL 62 18.68 +/- 4.66 0.026% * 0.3014% (0.57 0.02 0.02) = 0.000% QG2 THR 96 - HN VAL 62 15.70 +/- 2.29 0.016% * 0.2851% (0.54 0.02 0.02) = 0.000% QB ALA 33 - HN VAL 62 14.84 +/- 1.01 0.021% * 0.0924% (0.17 0.02 0.02) = 0.000% QG2 THR 95 - HN VAL 62 18.87 +/- 2.01 0.005% * 0.0924% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN VAL 62 18.36 +/- 1.29 0.005% * 0.0924% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 62 26.16 +/- 2.85 0.001% * 0.1281% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 633 (3.43, 8.74, 120.07 ppm): 6 chemical-shift based assignments, quality = 0.625, support = 4.11, residual support = 44.7: * O HA VAL 62 - HN VAL 62 2.78 +/- 0.10 99.881% * 97.9622% (0.63 4.11 44.67) = 100.000% kept HA ILE 48 - HN VAL 62 9.10 +/- 1.02 0.097% * 0.1024% (0.13 0.02 19.83) = 0.000% HA THR 39 - HN VAL 62 13.78 +/- 2.13 0.014% * 0.5629% (0.74 0.02 0.02) = 0.000% HB2 SER 69 - HN VAL 62 15.19 +/- 1.90 0.006% * 0.5951% (0.78 0.02 0.02) = 0.000% HB THR 79 - HN VAL 62 22.58 +/- 4.73 0.001% * 0.5938% (0.78 0.02 0.02) = 0.000% HA VAL 80 - HN VAL 62 21.22 +/- 2.64 0.001% * 0.1837% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 634 (8.42, 8.43, 120.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 635 (8.02, 8.43, 120.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 636 (2.76, 8.43, 120.11 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 637 (2.79, 8.28, 120.11 ppm): 7 chemical-shift based assignments, quality = 0.929, support = 2.9, residual support = 7.27: * O HB3 ASN 89 - HN ASN 89 3.20 +/- 0.40 99.910% * 96.8864% (0.93 2.90 7.27) = 99.999% kept HB2 ASN 119 - HN ASN 89 12.26 +/- 2.04 0.073% * 0.6677% (0.93 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN ASN 89 21.86 +/- 3.97 0.009% * 0.3996% (0.56 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN ASN 89 18.93 +/- 4.22 0.008% * 0.2649% (0.37 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 89 34.64 +/- 2.79 0.000% * 0.6288% (0.87 0.02 0.02) = 0.000% HB3 ASN 57 - HN ASN 89 37.25 +/- 3.53 0.000% * 0.6677% (0.93 0.02 0.02) = 0.000% HA2 GLY 58 - HN ASN 89 35.25 +/- 2.61 0.000% * 0.4848% (0.67 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 639 (8.41, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 640 (1.79, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 641 (4.39, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 642 (4.79, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 643 (4.69, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 644 (4.21, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 645 (3.83, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 646 (8.12, 8.42, 119.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 649 (8.06, 8.06, 119.92 ppm): 1 diagonal assignment: HN MET 118 - HN MET 118 (0.95) kept Peak 654 (8.14, 8.14, 119.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 655 (0.92, 8.14, 119.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 656 (0.89, 8.59, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.98, support = 2.95, residual support = 15.1: * QG1 VAL 80 - HN VAL 80 2.75 +/- 0.70 99.426% * 94.5433% (0.98 2.95 15.09) = 99.998% kept QG2 ILE 100 - HN VAL 80 11.84 +/- 2.94 0.307% * 0.1600% (0.24 0.02 0.02) = 0.001% QG2 VAL 125 - HN VAL 80 17.97 +/- 5.88 0.060% * 0.5361% (0.82 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 80 12.04 +/- 1.56 0.070% * 0.3405% (0.52 0.02 0.02) = 0.000% QG2 VAL 87 - HN VAL 80 12.42 +/- 1.33 0.027% * 0.4152% (0.63 0.02 0.02) = 0.000% QG1 VAL 122 - HN VAL 80 13.64 +/- 3.27 0.018% * 0.6194% (0.95 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 80 14.76 +/- 2.68 0.020% * 0.5139% (0.78 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 80 13.77 +/- 1.72 0.021% * 0.4408% (0.67 0.02 0.02) = 0.000% QG2 VAL 122 - HN VAL 80 13.49 +/- 3.45 0.022% * 0.3377% (0.52 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 80 15.03 +/- 3.64 0.012% * 0.5139% (0.78 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 80 16.40 +/- 1.82 0.006% * 0.3893% (0.59 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 80 17.94 +/- 2.55 0.004% * 0.4905% (0.75 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 80 18.55 +/- 2.68 0.003% * 0.5567% (0.85 0.02 0.02) = 0.000% QD1 LEU 90 - HN VAL 80 16.80 +/- 2.31 0.005% * 0.1429% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 657 (8.58, 8.59, 119.88 ppm): 1 diagonal assignment: * HN VAL 80 - HN VAL 80 (0.93) kept Peak 658 (5.35, 8.59, 119.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 659 (2.25, 8.59, 119.88 ppm): 7 chemical-shift based assignments, quality = 0.972, support = 3.61, residual support = 15.1: * O HB VAL 80 - HN VAL 80 2.88 +/- 0.55 99.243% * 98.5707% (0.97 3.61 15.09) = 99.998% kept HG3 GLU- 75 - HN VAL 80 11.48 +/- 2.78 0.662% * 0.3121% (0.55 0.02 0.02) = 0.002% HG3 MET 118 - HN VAL 80 20.04 +/- 4.51 0.086% * 0.1375% (0.24 0.02 0.02) = 0.000% HG3 GLU- 18 - HN VAL 80 17.13 +/- 2.74 0.008% * 0.0851% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 80 24.68 +/- 3.51 0.001% * 0.2283% (0.41 0.02 0.02) = 0.000% HG2 GLU- 56 - HN VAL 80 27.83 +/- 4.14 0.000% * 0.4782% (0.85 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 80 33.56 +/- 3.73 0.000% * 0.1881% (0.33 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 660 (4.49, 8.59, 119.88 ppm): 7 chemical-shift based assignments, quality = 0.786, support = 0.0166, residual support = 0.0166: HA SER 77 - HN VAL 80 8.14 +/- 0.58 77.008% * 20.8912% (0.95 0.02 0.02) = 83.080% kept HA ASN 76 - HN VAL 80 11.80 +/- 1.26 11.374% * 20.8912% (0.95 0.02 0.02) = 12.271% HA CYS 123 - HN VAL 80 18.47 +/- 4.75 2.403% * 21.5993% (0.98 0.02 0.02) = 2.680% HA PRO 86 - HN VAL 80 12.14 +/- 0.90 7.949% * 3.7911% (0.17 0.02 0.02) = 1.556% HA LYS+ 32 - HN VAL 80 17.86 +/- 2.10 1.060% * 4.8195% (0.22 0.02 0.02) = 0.264% HB THR 46 - HN VAL 80 23.52 +/- 2.10 0.171% * 14.0038% (0.63 0.02 0.02) = 0.123% HA LYS+ 55 - HN VAL 80 31.41 +/- 4.16 0.036% * 14.0038% (0.63 0.02 0.02) = 0.026% Distance limit 5.50 A violated in 20 structures by 2.64 A, eliminated. Peak unassigned. Peak 661 (3.43, 8.59, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 2.9, residual support = 8.22: * HB THR 79 - HN VAL 80 2.83 +/- 0.34 50.084% * 97.8004% (0.98 2.91 8.23) = 99.767% kept O HA VAL 80 - HN VAL 80 2.81 +/- 0.05 49.906% * 0.2293% (0.33 0.02 15.09) = 0.233% HB2 SER 69 - HN VAL 80 13.62 +/- 3.10 0.009% * 0.6708% (0.98 0.02 0.02) = 0.000% HA THR 39 - HN VAL 80 21.77 +/- 3.92 0.001% * 0.6206% (0.90 0.02 0.02) = 0.000% HA VAL 62 - HN VAL 80 21.82 +/- 3.20 0.000% * 0.5615% (0.82 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 80 24.62 +/- 3.40 0.000% * 0.1173% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 662 (1.09, 8.59, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.927, support = 3.09, residual support = 8.23: * QG2 THR 79 - HN VAL 80 3.90 +/- 0.20 99.110% * 98.3964% (0.93 3.09 8.23) = 99.995% kept QG2 THR 95 - HN VAL 80 11.20 +/- 3.32 0.700% * 0.5615% (0.82 0.02 0.02) = 0.004% HG LEU 74 - HN VAL 80 12.04 +/- 1.56 0.182% * 0.6614% (0.96 0.02 0.02) = 0.001% QG2 THR 61 - HN VAL 80 20.73 +/- 2.85 0.008% * 0.3806% (0.55 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 663 (8.24, 8.59, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.961, support = 5.13, residual support = 16.8: * T HN LYS+ 81 - HN VAL 80 2.58 +/- 0.12 99.962% * 98.1998% (0.96 5.13 16.83) = 100.000% kept HN VAL 94 - HN VAL 80 14.34 +/- 3.03 0.017% * 0.1087% (0.27 0.02 0.02) = 0.000% HN VAL 105 - HN VAL 80 14.86 +/- 3.13 0.014% * 0.0975% (0.24 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 80 15.31 +/- 1.72 0.003% * 0.3832% (0.96 0.02 0.02) = 0.000% HN ASP- 115 - HN VAL 80 16.96 +/- 2.18 0.002% * 0.2529% (0.63 0.02 0.02) = 0.000% T HN THR 106 - HN VAL 80 18.32 +/- 2.93 0.002% * 0.2839% (0.71 0.02 0.02) = 0.000% HN GLY 58 - HN VAL 80 26.62 +/- 3.95 0.000% * 0.3609% (0.90 0.02 0.02) = 0.000% HN SER 49 - HN VAL 80 25.33 +/- 2.46 0.000% * 0.3131% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 664 (8.79, 8.80, 119.98 ppm): 1 diagonal assignment: * HN SER 69 - HN SER 69 (0.71) kept Peak 665 (4.96, 8.80, 119.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 666 (0.67, 8.80, 119.98 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QD1 ILE 19 - HN SER 69 6.18 +/- 0.87 35.117% * 17.5313% (0.42 0.02 0.02) = 43.934% HG12 ILE 19 - HN SER 69 6.92 +/- 1.08 20.147% * 21.2705% (0.51 0.02 0.02) = 30.582% HG LEU 67 - HN SER 69 6.18 +/- 0.97 39.854% * 5.4230% (0.13 0.02 0.79) = 15.424% QG1 VAL 62 - HN SER 69 9.68 +/- 1.63 4.014% * 30.9656% (0.75 0.02 0.02) = 8.870% QG2 VAL 94 - HN SER 69 11.76 +/- 1.41 0.822% * 20.0318% (0.48 0.02 0.02) = 1.175% HG2 PRO 59 - HN SER 69 20.02 +/- 2.20 0.046% * 4.7778% (0.12 0.02 0.02) = 0.016% Peak unassigned. Peak 667 (3.70, 8.80, 119.98 ppm): 4 chemical-shift based assignments, quality = 0.474, support = 0.0128, residual support = 0.0128: HA ILE 48 - HN SER 69 15.45 +/- 0.61 35.197% * 49.9976% (0.74 0.02 0.02) = 63.983% kept HA LYS+ 81 - HN SER 69 14.46 +/- 1.43 52.712% * 15.5372% (0.23 0.02 0.02) = 29.778% HD2 PRO 52 - HN SER 69 22.80 +/- 1.19 3.518% * 24.5030% (0.36 0.02 0.02) = 3.134% HA SER 27 - HN SER 69 19.56 +/- 0.68 8.572% * 9.9622% (0.15 0.02 0.02) = 3.105% Distance limit 5.50 A violated in 20 structures by 9.95 A, eliminated. Peak unassigned. Peak 668 (0.91, 8.80, 119.98 ppm): 11 chemical-shift based assignments, quality = 0.668, support = 2.88, residual support = 5.03: * HG13 ILE 68 - HN SER 69 4.21 +/- 0.80 77.318% * 95.6573% (0.67 2.88 5.04) = 99.838% kept QD1 LEU 67 - HN SER 69 6.32 +/- 0.70 11.303% * 0.6182% (0.62 0.02 0.79) = 0.094% HG LEU 74 - HN SER 69 6.79 +/- 0.81 6.984% * 0.4393% (0.44 0.02 4.11) = 0.041% QG2 VAL 73 - HN SER 69 8.91 +/- 0.76 1.380% * 0.6420% (0.65 0.02 0.02) = 0.012% QG1 VAL 47 - HN SER 69 9.75 +/- 1.39 0.747% * 0.5656% (0.57 0.02 0.02) = 0.006% QG2 VAL 105 - HN SER 69 13.09 +/- 3.11 0.382% * 0.5374% (0.54 0.02 0.02) = 0.003% QD1 LEU 17 - HN SER 69 10.98 +/- 2.11 0.717% * 0.2525% (0.25 0.02 0.02) = 0.002% QG1 VAL 105 - HN SER 69 12.40 +/- 3.04 0.621% * 0.2284% (0.23 0.02 0.02) = 0.002% QG1 VAL 80 - HN SER 69 11.51 +/- 2.62 0.424% * 0.2525% (0.25 0.02 0.02) = 0.001% QG2 VAL 87 - HN SER 69 17.13 +/- 2.63 0.037% * 0.6420% (0.65 0.02 0.02) = 0.000% QG1 VAL 122 - HN SER 69 14.29 +/- 1.90 0.088% * 0.1648% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 669 (7.95, 8.80, 119.98 ppm): 1 chemical-shift based assignment, quality = 0.72, support = 0.02, residual support = 0.02: T HN LYS+ 72 - HN SER 69 5.44 +/- 0.78 100.000% *100.0000% (0.72 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 13 structures by 0.32 A, eliminated. Peak unassigned. Peak 670 (3.50, 8.80, 119.98 ppm): 3 chemical-shift based assignments, quality = 0.746, support = 1.0, residual support = 1.0: * O HB3 SER 69 - HN SER 69 2.82 +/- 0.51 99.867% * 97.5468% (0.75 1.00 1.00) = 99.998% kept HA1 GLY 30 - HN SER 69 9.58 +/- 0.75 0.128% * 1.6923% (0.65 0.02 0.02) = 0.002% HA ILE 48 - HN SER 69 15.45 +/- 0.61 0.006% * 0.7609% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 671 (0.45, 8.80, 119.98 ppm): 3 chemical-shift based assignments, quality = 0.745, support = 1.62, residual support = 5.03: * QG2 ILE 68 - HN SER 69 2.59 +/- 0.56 88.503% * 98.2945% (0.75 1.62 5.04) = 99.862% kept QD2 LEU 74 - HN SER 69 4.72 +/- 0.80 8.896% * 1.2078% (0.74 0.02 4.11) = 0.123% QD2 LEU 43 - HN SER 69 6.02 +/- 1.54 2.601% * 0.4976% (0.31 0.02 0.02) = 0.015% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 674 (7.82, 7.83, 119.35 ppm): 1 diagonal assignment: * HN LYS+ 63 - HN LYS+ 63 (0.92) kept Peak 675 (1.78, 7.83, 119.35 ppm): 12 chemical-shift based assignments, quality = 0.76, support = 3.42, residual support = 17.2: * O HB3 LYS+ 63 - HN LYS+ 63 2.97 +/- 0.40 98.921% * 94.8982% (0.76 3.42 17.20) = 99.997% kept HB3 LYS+ 44 - HN LYS+ 63 7.23 +/- 1.13 1.026% * 0.2727% (0.37 0.02 0.02) = 0.003% HG2 PRO 31 - HN LYS+ 63 11.95 +/- 0.84 0.031% * 0.6516% (0.89 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 63 15.02 +/- 2.67 0.020% * 0.6873% (0.94 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 63 22.38 +/- 1.82 0.001% * 0.6873% (0.94 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN LYS+ 63 24.00 +/- 3.04 0.001% * 0.3257% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN LYS+ 63 24.99 +/- 1.96 0.000% * 0.4114% (0.56 0.02 0.02) = 0.000% HB VAL 94 - HN LYS+ 63 26.80 +/- 2.06 0.000% * 0.2478% (0.34 0.02 0.02) = 0.000% HB3 PRO 116 - HN LYS+ 63 32.03 +/- 2.55 0.000% * 0.6707% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 63 31.10 +/- 4.23 0.000% * 0.3823% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LYS+ 63 34.52 +/- 2.99 0.000% * 0.4114% (0.56 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN LYS+ 63 34.61 +/- 2.92 0.000% * 0.3537% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 676 (4.08, 7.83, 119.35 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 3.42, residual support = 17.2: * O HA LYS+ 63 - HN LYS+ 63 2.38 +/- 0.17 99.909% * 98.6675% (1.00 3.42 17.20) = 100.000% kept HA LYS+ 44 - HN LYS+ 63 8.92 +/- 0.90 0.052% * 0.4517% (0.78 0.02 0.02) = 0.000% HB2 SER 49 - HN LYS+ 63 12.03 +/- 2.25 0.037% * 0.4192% (0.72 0.02 0.02) = 0.000% HA ALA 70 - HN LYS+ 63 17.46 +/- 2.74 0.001% * 0.2373% (0.41 0.02 0.02) = 0.000% HB3 SER 77 - HN LYS+ 63 20.30 +/- 3.33 0.000% * 0.1351% (0.23 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 63 26.15 +/- 3.50 0.000% * 0.0891% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 677 (7.39, 7.83, 119.35 ppm): 2 chemical-shift based assignments, quality = 0.919, support = 4.78, residual support = 19.9: * T HN GLU- 64 - HN LYS+ 63 3.09 +/- 0.71 99.994% * 99.9104% (0.92 4.78 19.94) = 100.000% kept HE22 GLN 102 - HN LYS+ 63 20.32 +/- 3.41 0.006% * 0.0896% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 678 (0.95, 7.83, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.94, support = 5.08, residual support = 33.1: * QG2 VAL 62 - HN LYS+ 63 3.73 +/- 0.57 71.945% * 97.2071% (0.94 5.09 33.13) = 99.839% kept HG3 LYS+ 63 - HN LYS+ 63 4.61 +/- 0.46 27.206% * 0.4040% (1.00 0.02 17.20) = 0.157% QG2 ILE 29 - HN LYS+ 63 9.56 +/- 1.29 0.380% * 0.3960% (0.98 0.02 0.02) = 0.002% QG2 VAL 99 - HN LYS+ 63 12.04 +/- 2.26 0.146% * 0.3729% (0.92 0.02 0.02) = 0.001% HG12 ILE 29 - HN LYS+ 63 12.15 +/- 1.89 0.107% * 0.3729% (0.92 0.02 0.02) = 0.001% HG12 ILE 68 - HN LYS+ 63 12.62 +/- 1.37 0.070% * 0.3960% (0.98 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 63 14.72 +/- 2.64 0.046% * 0.2825% (0.70 0.02 0.02) = 0.000% QG2 VAL 73 - HN LYS+ 63 13.84 +/- 2.72 0.091% * 0.0623% (0.15 0.02 0.02) = 0.000% QD1 LEU 17 - HN LYS+ 63 20.02 +/- 1.93 0.005% * 0.2450% (0.60 0.02 0.02) = 0.000% QG1 VAL 105 - HN LYS+ 63 21.73 +/- 3.37 0.004% * 0.2613% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 679 (4.36, 7.83, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.603, support = 3.53, residual support = 6.37: * HB THR 61 - HN LYS+ 63 3.39 +/- 0.81 93.772% * 95.3343% (0.60 3.53 6.38) = 99.973% kept HA LYS+ 60 - HN LYS+ 63 7.45 +/- 1.11 3.714% * 0.3989% (0.45 0.02 0.02) = 0.017% HA ASN 57 - HN LYS+ 63 9.21 +/- 1.73 2.112% * 0.3035% (0.34 0.02 0.02) = 0.007% HA2 GLY 26 - HN LYS+ 63 11.72 +/- 1.96 0.209% * 0.7719% (0.86 0.02 0.02) = 0.002% HA1 GLY 26 - HN LYS+ 63 12.38 +/- 2.03 0.143% * 0.8879% (0.99 0.02 0.02) = 0.001% HA TRP 51 - HN LYS+ 63 15.51 +/- 1.70 0.036% * 0.1558% (0.17 0.02 0.02) = 0.000% HA THR 38 - HN LYS+ 63 17.70 +/- 1.61 0.009% * 0.5038% (0.56 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 63 20.70 +/- 1.84 0.004% * 0.3340% (0.37 0.02 0.02) = 0.000% HA VAL 94 - HN LYS+ 63 26.64 +/- 2.09 0.001% * 0.4682% (0.52 0.02 0.02) = 0.000% HA LYS+ 117 - HN LYS+ 63 34.39 +/- 2.95 0.000% * 0.8417% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 680 (2.04, 7.83, 119.35 ppm): 16 chemical-shift based assignments, quality = 0.941, support = 4.8, residual support = 33.1: * HB VAL 62 - HN LYS+ 63 3.59 +/- 0.57 80.515% * 96.4859% (0.94 4.80 33.13) = 99.963% kept HG2 GLU- 64 - HN LYS+ 63 5.15 +/- 0.80 15.341% * 0.1059% (0.25 0.02 19.94) = 0.021% HB2 GLU- 45 - HN LYS+ 63 8.14 +/- 1.72 1.787% * 0.3084% (0.72 0.02 0.02) = 0.007% HB2 LYS+ 44 - HN LYS+ 63 7.70 +/- 1.07 1.534% * 0.2576% (0.60 0.02 0.02) = 0.005% HB3 GLU- 45 - HN LYS+ 63 8.91 +/- 1.63 0.751% * 0.3547% (0.83 0.02 0.02) = 0.003% HB3 PRO 31 - HN LYS+ 63 13.76 +/- 0.95 0.033% * 0.2576% (0.60 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 63 18.11 +/- 2.86 0.011% * 0.2553% (0.60 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LYS+ 63 16.75 +/- 2.71 0.021% * 0.0575% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN LYS+ 63 27.08 +/- 2.92 0.001% * 0.4237% (0.99 0.02 0.02) = 0.000% HB3 GLU- 107 - HN LYS+ 63 29.74 +/- 4.25 0.001% * 0.4017% (0.94 0.02 0.02) = 0.000% HG3 PRO 86 - HN LYS+ 63 28.23 +/- 2.40 0.001% * 0.4017% (0.94 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LYS+ 63 21.56 +/- 1.85 0.003% * 0.0840% (0.20 0.02 0.02) = 0.000% HB2 PRO 112 - HN LYS+ 63 25.20 +/- 3.26 0.001% * 0.2067% (0.48 0.02 0.02) = 0.000% HB3 PRO 112 - HN LYS+ 63 25.22 +/- 3.31 0.001% * 0.1746% (0.41 0.02 0.02) = 0.000% HB VAL 105 - HN LYS+ 63 26.25 +/- 3.58 0.001% * 0.0655% (0.15 0.02 0.02) = 0.000% HG2 PRO 116 - HN LYS+ 63 30.74 +/- 2.71 0.000% * 0.1594% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 681 (1.44, 7.83, 119.35 ppm): 10 chemical-shift based assignments, quality = 0.323, support = 0.0107, residual support = 0.0107: HD3 LYS+ 44 - HN LYS+ 63 7.04 +/- 1.12 58.728% * 10.1341% (0.60 0.02 0.02) = 53.438% kept HB3 LYS+ 60 - HN LYS+ 63 8.13 +/- 0.74 27.250% * 16.7083% (1.00 0.02 0.02) = 40.882% QB ALA 42 - HN LYS+ 63 10.26 +/- 1.35 9.438% * 2.9261% (0.17 0.02 0.02) = 2.480% HG3 LYS+ 55 - HN LYS+ 63 14.01 +/- 1.88 1.276% * 15.4237% (0.92 0.02 0.02) = 1.767% HG LEU 74 - HN LYS+ 63 14.72 +/- 2.64 1.637% * 5.6888% (0.34 0.02 0.02) = 0.836% QG2 THR 38 - HN LYS+ 63 13.72 +/- 1.18 1.352% * 3.7199% (0.22 0.02 0.02) = 0.452% QB ALA 37 - HN LYS+ 63 18.07 +/- 1.59 0.277% * 3.7199% (0.22 0.02 0.02) = 0.093% HD3 LYS+ 113 - HN LYS+ 63 25.59 +/- 2.13 0.027% * 14.9845% (0.89 0.02 0.02) = 0.036% HG3 LYS+ 108 - HN LYS+ 63 32.32 +/- 4.12 0.010% * 10.1341% (0.60 0.02 0.02) = 0.009% HG LEU 90 - HN LYS+ 63 35.54 +/- 3.55 0.005% * 16.5605% (0.99 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 17 structures by 1.58 A, eliminated. Peak unassigned. Peak 682 (8.74, 7.83, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.644, support = 6.83, residual support = 33.1: * T HN VAL 62 - HN LYS+ 63 2.64 +/- 0.28 99.963% * 98.9834% (0.64 6.83 33.13) = 100.000% kept T HN GLU- 56 - HN LYS+ 63 11.60 +/- 1.87 0.033% * 0.4019% (0.89 0.02 0.02) = 0.000% HN ILE 101 - HN LYS+ 63 17.33 +/- 2.85 0.003% * 0.4137% (0.92 0.02 0.02) = 0.000% HN PHE 34 - HN LYS+ 63 19.00 +/- 1.25 0.001% * 0.2009% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 683 (3.43, 7.83, 119.35 ppm): 7 chemical-shift based assignments, quality = 0.683, support = 5.52, residual support = 33.1: * O HA VAL 62 - HN LYS+ 63 3.54 +/- 0.07 99.654% * 98.2079% (0.68 5.52 33.13) = 99.999% kept HA ILE 48 - HN LYS+ 63 10.42 +/- 1.47 0.242% * 0.0856% (0.16 0.02 0.02) = 0.000% HA THR 39 - HN LYS+ 63 14.72 +/- 1.76 0.032% * 0.5134% (0.99 0.02 0.02) = 0.000% HB2 SER 69 - HN LYS+ 63 15.73 +/- 2.42 0.031% * 0.5078% (0.98 0.02 0.02) = 0.000% HB THR 79 - HN LYS+ 63 22.41 +/- 5.26 0.006% * 0.4999% (0.96 0.02 0.02) = 0.000% HB3 TRP 51 - HN LYS+ 63 14.27 +/- 1.83 0.032% * 0.0701% (0.13 0.02 0.02) = 0.000% HA VAL 80 - HN LYS+ 63 21.21 +/- 3.03 0.003% * 0.1153% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 684 (8.75, 8.76, 119.28 ppm): 1 diagonal assignment: * HN PHE 34 - HN PHE 34 (0.73) kept Peak 685 (7.31, 8.76, 119.28 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 4.04, residual support = 50.5: * QD PHE 34 - HN PHE 34 2.74 +/- 0.31 92.355% * 97.9746% (0.90 4.04 50.48) = 99.979% kept QE PHE 34 - HN PHE 34 4.47 +/- 0.24 6.198% * 0.2426% (0.45 0.02 50.48) = 0.017% HZ PHE 34 - HN PHE 34 5.88 +/- 0.48 1.414% * 0.2426% (0.45 0.02 50.48) = 0.004% HN VAL 47 - HN PHE 34 11.85 +/- 0.70 0.018% * 0.5119% (0.94 0.02 0.02) = 0.000% HN ARG+ 84 - HN PHE 34 16.79 +/- 3.87 0.009% * 0.5223% (0.96 0.02 0.02) = 0.000% HN ILE 48 - HN PHE 34 14.31 +/- 0.67 0.006% * 0.2634% (0.49 0.02 0.02) = 0.000% HZ2 TRP 51 - HN PHE 34 20.38 +/- 0.99 0.001% * 0.2426% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 686 (4.91, 8.76, 119.28 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 3.34, residual support = 13.4: * O HA ALA 33 - HN PHE 34 2.19 +/- 0.01 99.940% * 98.7905% (0.94 3.34 13.42) = 100.000% kept HA HIS+ 98 - HN PHE 34 10.91 +/- 1.73 0.010% * 0.5220% (0.83 0.02 0.02) = 0.000% HA SER 69 - HN PHE 34 9.40 +/- 1.81 0.050% * 0.0964% (0.15 0.02 0.02) = 0.000% HA GLN 102 - HN PHE 34 19.58 +/- 1.50 0.000% * 0.5911% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 687 (2.60, 8.76, 119.28 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 4.14, residual support = 50.5: * O HB2 PHE 34 - HN PHE 34 2.96 +/- 0.47 98.873% * 98.7031% (1.00 4.14 50.48) = 99.995% kept HB3 ASP- 36 - HN PHE 34 7.14 +/- 0.85 1.104% * 0.4169% (0.87 0.02 0.02) = 0.005% HE2 LYS+ 20 - HN PHE 34 14.76 +/- 1.42 0.020% * 0.1959% (0.41 0.02 0.02) = 0.000% HA1 GLY 58 - HN PHE 34 19.10 +/- 0.88 0.002% * 0.4704% (0.99 0.02 0.02) = 0.000% HB2 ASP- 25 - HN PHE 34 23.02 +/- 0.81 0.001% * 0.2137% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 688 (1.13, 8.76, 119.28 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 3.35, residual support = 13.4: * QB ALA 33 - HN PHE 34 3.33 +/- 0.08 99.026% * 97.6467% (0.99 3.35 13.42) = 99.994% kept HG3 LYS+ 32 - HN PHE 34 7.60 +/- 0.50 0.795% * 0.5828% (0.99 0.02 34.54) = 0.005% HD3 LYS+ 111 - HN PHE 34 17.96 +/- 6.26 0.117% * 0.5867% (1.00 0.02 0.02) = 0.001% QG2 THR 96 - HN PHE 34 12.36 +/- 0.84 0.043% * 0.4493% (0.76 0.02 0.02) = 0.000% HG LEU 74 - HN PHE 34 15.43 +/- 0.93 0.011% * 0.5879% (1.00 0.02 0.02) = 0.000% QG2 THR 61 - HN PHE 34 16.72 +/- 1.75 0.008% * 0.1466% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 689 (5.01, 8.76, 119.28 ppm): 2 chemical-shift based assignments, quality = 0.999, support = 3.72, residual support = 50.5: * O HA PHE 34 - HN PHE 34 2.93 +/- 0.01 99.897% * 99.5912% (1.00 3.72 50.48) = 100.000% kept HA ILE 68 - HN PHE 34 9.47 +/- 0.83 0.103% * 0.4088% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 690 (3.15, 8.76, 119.28 ppm): 10 chemical-shift based assignments, quality = 0.605, support = 4.13, residual support = 50.4: * O HB3 PHE 34 - HN PHE 34 3.43 +/- 0.42 80.451% * 96.6415% (0.61 4.14 50.48) = 99.809% kept HD3 PRO 35 - HN PHE 34 4.52 +/- 0.22 18.867% * 0.7698% (1.00 0.02 0.02) = 0.186% HB3 HIS+ 98 - HN PHE 34 11.21 +/- 3.19 0.641% * 0.5883% (0.76 0.02 0.02) = 0.005% HD3 ARG+ 84 - HN PHE 34 17.35 +/- 4.09 0.017% * 0.2376% (0.31 0.02 0.02) = 0.000% HE3 LYS+ 72 - HN PHE 34 15.43 +/- 1.97 0.016% * 0.2140% (0.28 0.02 0.02) = 0.000% HA1 GLY 58 - HN PHE 34 19.10 +/- 0.88 0.003% * 0.1781% (0.23 0.02 0.02) = 0.000% HD2 ARG+ 53 - HN PHE 34 25.54 +/- 2.40 0.001% * 0.7430% (0.96 0.02 0.02) = 0.000% HE3 LYS+ 108 - HN PHE 34 26.36 +/- 5.72 0.002% * 0.2376% (0.31 0.02 0.02) = 0.000% HE3 LYS+ 81 - HN PHE 34 22.71 +/- 3.75 0.002% * 0.1524% (0.20 0.02 0.02) = 0.000% HE3 LYS+ 117 - HN PHE 34 28.88 +/- 3.32 0.000% * 0.2376% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 691 (8.98, 8.76, 119.28 ppm): 1 chemical-shift based assignment, quality = 0.525, support = 0.02, residual support = 0.02: HN MET 97 - HN PHE 34 12.06 +/- 1.18 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 6.56 A, eliminated. Peak unassigned. Peak 692 (4.73, 8.18, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.225, support = 2.9, residual support = 7.23: * O HA MET 118 - HN ASN 119 2.74 +/- 0.61 99.998% * 94.9100% (0.23 2.90 7.23) = 100.000% kept HA2 GLY 30 - HN ASN 119 23.51 +/- 1.89 0.001% * 2.0027% (0.69 0.02 0.02) = 0.000% HA PRO 31 - HN ASN 119 25.04 +/- 1.77 0.000% * 2.5687% (0.89 0.02 0.02) = 0.000% HA VAL 40 - HN ASN 119 27.04 +/- 2.40 0.000% * 0.5186% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.71, 8.18, 119.35 ppm): 3 chemical-shift based assignments, quality = 0.416, support = 0.0152, residual support = 0.0152: HB ILE 48 - HN ASN 119 32.89 +/- 1.52 53.385% * 56.0323% (0.55 0.02 0.02) = 75.980% kept HB3 GLU- 50 - HN ASN 119 35.87 +/- 4.20 33.999% * 18.2822% (0.18 0.02 0.02) = 15.788% HD3 LYS+ 55 - HN ASN 119 42.00 +/- 2.88 12.617% * 25.6855% (0.25 0.02 0.02) = 8.232% Distance limit 5.50 A violated in 20 structures by 27.39 A, eliminated. Peak unassigned. Peak 694 (2.78, 8.18, 119.35 ppm): 6 chemical-shift based assignments, quality = 0.834, support = 2.85, residual support = 13.3: * O HB2 ASN 119 - HN ASN 119 3.34 +/- 0.35 99.705% * 97.8639% (0.83 2.85 13.31) = 99.999% kept HB3 ASN 89 - HN ASN 119 12.05 +/- 1.95 0.293% * 0.4212% (0.51 0.02 0.02) = 0.001% HE3 LYS+ 32 - HN ASN 119 22.12 +/- 3.25 0.002% * 0.1472% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 119 34.56 +/- 1.96 0.000% * 0.6742% (0.82 0.02 0.02) = 0.000% HB3 ASN 57 - HN ASN 119 37.58 +/- 2.79 0.000% * 0.6867% (0.83 0.02 0.02) = 0.000% HA2 GLY 58 - HN ASN 119 35.15 +/- 2.05 0.000% * 0.2068% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 695 (4.65, 8.18, 119.35 ppm): 4 chemical-shift based assignments, quality = 0.621, support = 1.74, residual support = 4.23: HA LYS+ 120 - HN ASN 119 4.10 +/- 0.17 99.929% * 97.0589% (0.62 1.74 4.23) = 100.000% kept HA TYR 83 - HN ASN 119 16.10 +/- 2.63 0.064% * 0.3216% (0.18 0.02 0.02) = 0.000% HA LYS+ 20 - HN ASN 119 21.79 +/- 1.61 0.005% * 1.5683% (0.87 0.02 0.02) = 0.000% HA ASP- 36 - HN ASN 119 30.07 +/- 4.32 0.001% * 1.0513% (0.58 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 696 (8.18, 8.18, 119.35 ppm): 1 diagonal assignment: HN ASN 119 - HN ASN 119 (0.62) kept Peak 697 (1.88, 8.18, 119.35 ppm): 9 chemical-shift based assignments, quality = 0.159, support = 1.29, residual support = 4.57: HB3 MET 118 - HN ASN 119 3.45 +/- 1.06 85.435% * 21.2788% (0.25 2.03 7.23) = 63.173% kept HG3 LYS+ 120 - HN ASN 119 5.70 +/- 1.07 13.845% * 76.5294% (0.90 2.03 4.23) = 36.818% HB3 CYS 123 - HN ASN 119 11.53 +/- 1.86 0.479% * 0.3662% (0.44 0.02 0.02) = 0.006% HB3 ARG+ 84 - HN ASN 119 16.04 +/- 2.73 0.043% * 0.7507% (0.90 0.02 0.02) = 0.001% HB2 PRO 104 - HN ASN 119 11.53 +/- 1.24 0.167% * 0.1489% (0.18 0.02 0.02) = 0.001% HG2 GLU- 18 - HN ASN 119 15.16 +/- 1.97 0.021% * 0.5463% (0.66 0.02 0.02) = 0.000% HB3 GLN 102 - HN ASN 119 18.60 +/- 2.81 0.009% * 0.1161% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN ASN 119 24.85 +/- 2.56 0.001% * 0.1318% (0.16 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ASN 119 39.07 +/- 2.47 0.000% * 0.1318% (0.16 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.25, 8.18, 119.35 ppm): 9 chemical-shift based assignments, quality = 0.279, support = 1.88, residual support = 7.23: * HG3 MET 118 - HN ASN 119 4.07 +/- 0.43 99.551% * 88.1980% (0.28 1.88 7.23) = 99.996% kept HG3 GLU- 107 - HN ASN 119 15.58 +/- 4.30 0.337% * 0.5322% (0.16 0.02 0.02) = 0.002% HB VAL 80 - HN ASN 119 18.21 +/- 3.73 0.051% * 2.9325% (0.87 0.02 0.02) = 0.002% HG3 GLU- 75 - HN ASN 119 19.70 +/- 3.52 0.021% * 1.9657% (0.58 0.02 0.02) = 0.000% HG3 GLU- 18 - HN ASN 119 16.57 +/- 1.87 0.040% * 0.6013% (0.18 0.02 0.02) = 0.000% HG2 GLU- 56 - HN ASN 119 37.72 +/- 1.98 0.000% * 2.8050% (0.83 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 119 34.56 +/- 1.96 0.000% * 1.2473% (0.37 0.02 0.02) = 0.000% HB2 GLU- 50 - HN ASN 119 35.64 +/- 3.91 0.000% * 0.4688% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASN 119 41.44 +/- 2.83 0.000% * 1.2492% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 699 (2.08, 8.18, 119.35 ppm): 11 chemical-shift based assignments, quality = 0.903, support = 1.74, residual support = 4.22: HB3 LYS+ 120 - HN ASN 119 4.62 +/- 0.41 97.350% * 93.9792% (0.90 1.74 4.23) = 99.977% kept HD3 LYS+ 110 - HN ASN 119 12.12 +/- 3.08 1.527% * 0.8654% (0.72 0.02 0.02) = 0.014% HB2 LYS+ 110 - HN ASN 119 12.19 +/- 2.50 0.814% * 0.7848% (0.66 0.02 0.02) = 0.007% HB VAL 87 - HN ASN 119 13.97 +/- 1.85 0.214% * 0.3687% (0.31 0.02 0.02) = 0.001% HB3 GLU- 75 - HN ASN 119 19.86 +/- 2.92 0.036% * 1.0234% (0.86 0.02 0.02) = 0.000% HB VAL 125 - HN ASN 119 17.30 +/- 1.76 0.053% * 0.6555% (0.55 0.02 0.02) = 0.000% HB2 LEU 43 - HN ASN 119 26.95 +/- 1.91 0.003% * 0.6992% (0.58 0.02 0.02) = 0.000% HB VAL 65 - HN ASN 119 30.39 +/- 1.83 0.001% * 0.3336% (0.28 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN ASN 119 38.79 +/- 3.18 0.000% * 0.9028% (0.75 0.02 0.02) = 0.000% HB2 GLU- 45 - HN ASN 119 33.21 +/- 1.70 0.001% * 0.2139% (0.18 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASN 119 34.56 +/- 1.96 0.001% * 0.1735% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 700 (4.12, 8.25, 118.98 ppm): 18 chemical-shift based assignments, quality = 0.42, support = 2.61, residual support = 12.8: * O HA VAL 105 - HN THR 106 2.28 +/- 0.08 59.106% * 51.5862% (0.68 4.20 20.62) = 62.060% kept O HB THR 106 - HN THR 106 2.44 +/- 0.19 40.877% * 45.6013% (0.99 2.55 18.98) = 37.940% HA ALA 70 - HN LYS+ 81 15.22 +/- 5.34 0.009% * 0.0802% (0.22 0.02 0.02) = 0.000% HA2 GLY 71 - HN LYS+ 81 16.41 +/- 5.64 0.004% * 0.0967% (0.27 0.02 0.02) = 0.000% HA VAL 105 - HN LYS+ 81 16.01 +/- 2.97 0.001% * 0.1616% (0.45 0.02 0.02) = 0.000% HB2 SER 88 - HN LYS+ 81 14.58 +/- 2.37 0.002% * 0.0524% (0.14 0.02 0.02) = 0.000% HA ALA 70 - HN THR 106 17.18 +/- 2.79 0.001% * 0.1220% (0.34 0.02 0.02) = 0.000% HB THR 106 - HN LYS+ 81 19.18 +/- 3.01 0.000% * 0.2352% (0.65 0.02 0.02) = 0.000% HA LYS+ 44 - HN LYS+ 81 19.91 +/- 2.72 0.000% * 0.1388% (0.38 0.02 0.02) = 0.000% HA2 GLY 71 - HN THR 106 20.45 +/- 2.47 0.000% * 0.1470% (0.41 0.02 0.02) = 0.000% HB2 SER 88 - HN THR 106 20.03 +/- 2.70 0.000% * 0.0796% (0.22 0.02 0.02) = 0.000% HA LYS+ 44 - HN THR 106 23.55 +/- 2.97 0.000% * 0.2110% (0.58 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 81 25.14 +/- 2.68 0.000% * 0.2172% (0.60 0.02 0.02) = 0.000% HD2 PRO 59 - HN THR 106 30.68 +/- 5.26 0.000% * 0.2169% (0.60 0.02 0.02) = 0.000% HD2 PRO 59 - HN LYS+ 81 26.50 +/- 4.31 0.000% * 0.1427% (0.39 0.02 0.02) = 0.000% HA THR 46 - HN THR 106 28.63 +/- 2.79 0.000% * 0.3301% (0.91 0.02 0.02) = 0.000% HA ARG+ 53 - HN LYS+ 81 32.12 +/- 5.97 0.000% * 0.2306% (0.64 0.02 0.02) = 0.000% HA ARG+ 53 - HN THR 106 36.49 +/- 4.12 0.000% * 0.3505% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 701 (8.25, 8.26, 118.98 ppm): 2 diagonal assignments: * HN THR 106 - HN THR 106 (0.98) kept HN LYS+ 81 - HN LYS+ 81 (0.35) Peak 703 (4.28, 8.25, 118.98 ppm): 26 chemical-shift based assignments, quality = 0.91, support = 3.95, residual support = 19.0: * O HA THR 106 - HN THR 106 2.90 +/- 0.05 97.157% * 93.3362% (0.91 3.95 18.98) = 99.993% kept HA PRO 104 - HN THR 106 5.98 +/- 0.44 1.480% * 0.1745% (0.34 0.02 0.02) = 0.003% HA ARG+ 84 - HN LYS+ 81 6.87 +/- 0.66 0.694% * 0.2695% (0.52 0.02 6.17) = 0.002% HA SER 85 - HN LYS+ 81 9.11 +/- 1.48 0.424% * 0.3019% (0.58 0.02 0.02) = 0.001% HA ALA 91 - HN THR 106 15.35 +/- 2.84 0.035% * 0.4723% (0.91 0.02 0.02) = 0.000% HA PRO 104 - HN LYS+ 81 13.45 +/- 2.81 0.053% * 0.1148% (0.22 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 81 12.07 +/- 2.00 0.035% * 0.1638% (0.32 0.02 0.02) = 0.000% HA2 GLY 114 - HN THR 106 12.47 +/- 2.27 0.050% * 0.1013% (0.20 0.02 0.02) = 0.000% HA LEU 90 - HN THR 106 16.73 +/- 2.98 0.011% * 0.4097% (0.79 0.02 0.02) = 0.000% HA SER 85 - HN THR 106 14.26 +/- 1.66 0.009% * 0.4589% (0.88 0.02 0.02) = 0.000% HA GLU- 75 - HN THR 106 14.41 +/- 1.73 0.010% * 0.2491% (0.48 0.02 0.02) = 0.000% HA ARG+ 84 - HN THR 106 15.62 +/- 1.89 0.006% * 0.4097% (0.79 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 81 16.46 +/- 3.59 0.007% * 0.3107% (0.60 0.02 0.02) = 0.000% HA VAL 65 - HN LYS+ 81 18.58 +/- 3.97 0.005% * 0.2812% (0.54 0.02 0.02) = 0.000% HA LEU 90 - HN LYS+ 81 16.54 +/- 2.37 0.004% * 0.2695% (0.52 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 81 18.23 +/- 3.07 0.003% * 0.3107% (0.60 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 81 14.72 +/- 2.22 0.012% * 0.0666% (0.13 0.02 0.02) = 0.000% HD3 PRO 59 - HN THR 106 31.44 +/- 5.57 0.000% * 0.4589% (0.88 0.02 0.02) = 0.000% HA VAL 65 - HN THR 106 24.66 +/- 2.92 0.000% * 0.4274% (0.82 0.02 0.02) = 0.000% HA ILE 29 - HN LYS+ 81 21.04 +/- 4.45 0.003% * 0.0456% (0.09 0.02 0.02) = 0.000% HD3 PRO 59 - HN LYS+ 81 27.07 +/- 4.39 0.000% * 0.3019% (0.58 0.02 0.02) = 0.000% HA ILE 29 - HN THR 106 24.10 +/- 3.20 0.001% * 0.0692% (0.13 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 81 31.97 +/- 4.65 0.000% * 0.3019% (0.58 0.02 0.02) = 0.000% HA GLU- 56 - HN LYS+ 81 28.24 +/- 4.85 0.000% * 0.0936% (0.18 0.02 0.02) = 0.000% HA PRO 52 - HN THR 106 36.31 +/- 4.06 0.000% * 0.4589% (0.88 0.02 0.02) = 0.000% HA GLU- 56 - HN THR 106 32.96 +/- 4.41 0.000% * 0.1423% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 705 (0.91, 8.25, 118.98 ppm): 28 chemical-shift based assignments, quality = 0.837, support = 4.59, residual support = 19.5: * QG2 VAL 105 - HN THR 106 3.00 +/- 0.51 55.678% * 84.6811% (0.88 4.85 20.62) = 94.653% kept QG1 VAL 105 - HN THR 106 3.66 +/- 0.74 24.902% * 10.5896% (0.17 3.10 20.62) = 5.294% QG1 VAL 80 - HN LYS+ 81 3.82 +/- 0.49 13.550% * 0.1349% (0.34 0.02 16.83) = 0.037% QG1 VAL 122 - HN THR 106 6.27 +/- 1.84 5.232% * 0.1463% (0.37 0.02 0.02) = 0.015% QD1 LEU 17 - HN LYS+ 81 9.16 +/- 1.59 0.225% * 0.0507% (0.13 0.02 0.02) = 0.000% QG2 VAL 73 - HN LYS+ 81 12.09 +/- 3.18 0.053% * 0.1761% (0.45 0.02 0.02) = 0.000% QG2 VAL 87 - HN LYS+ 81 11.12 +/- 1.45 0.034% * 0.2513% (0.64 0.02 0.02) = 0.000% QG2 VAL 125 - HN LYS+ 81 17.68 +/- 5.90 0.111% * 0.0571% (0.14 0.02 0.02) = 0.000% QG1 VAL 122 - HN LYS+ 81 13.00 +/- 3.72 0.046% * 0.0962% (0.24 0.02 0.02) = 0.000% QG2 VAL 87 - HN THR 106 15.94 +/- 2.55 0.011% * 0.3820% (0.97 0.02 0.02) = 0.000% QG2 VAL 105 - HN LYS+ 81 14.23 +/- 2.68 0.016% * 0.2299% (0.58 0.02 0.02) = 0.000% HG LEU 74 - HN THR 106 15.09 +/- 1.98 0.010% * 0.2257% (0.57 0.02 0.02) = 0.000% QG1 VAL 80 - HN THR 106 14.86 +/- 2.24 0.010% * 0.2050% (0.52 0.02 0.02) = 0.000% QG1 VAL 105 - HN LYS+ 81 12.72 +/- 2.77 0.039% * 0.0449% (0.11 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 81 12.75 +/- 1.22 0.011% * 0.1485% (0.38 0.02 0.02) = 0.000% QD1 LEU 67 - HN LYS+ 81 14.42 +/- 1.53 0.006% * 0.2474% (0.63 0.02 0.02) = 0.000% QG2 VAL 125 - HN THR 106 12.86 +/- 2.38 0.015% * 0.0868% (0.22 0.02 0.02) = 0.000% HG13 ILE 68 - HN THR 106 18.20 +/- 2.60 0.003% * 0.3862% (0.98 0.02 0.02) = 0.000% QG2 VAL 73 - HN THR 106 15.59 +/- 1.92 0.004% * 0.2677% (0.68 0.02 0.02) = 0.000% QD1 LEU 17 - HN THR 106 12.38 +/- 1.44 0.013% * 0.0771% (0.20 0.02 0.02) = 0.000% HG13 ILE 68 - HN LYS+ 81 16.22 +/- 1.75 0.003% * 0.2541% (0.64 0.02 0.02) = 0.000% QG1 VAL 47 - HN LYS+ 81 17.58 +/- 3.04 0.003% * 0.2367% (0.60 0.02 0.02) = 0.000% QD1 LEU 67 - HN THR 106 18.63 +/- 2.29 0.002% * 0.3761% (0.95 0.02 0.02) = 0.000% QG1 VAL 40 - HN LYS+ 81 15.47 +/- 3.07 0.013% * 0.0507% (0.13 0.02 0.02) = 0.000% QG1 VAL 47 - HN THR 106 20.66 +/- 2.58 0.001% * 0.3597% (0.91 0.02 0.02) = 0.000% QG1 VAL 40 - HN THR 106 17.75 +/- 2.65 0.003% * 0.0771% (0.20 0.02 0.02) = 0.000% QG2 VAL 47 - HN LYS+ 81 18.22 +/- 3.25 0.004% * 0.0639% (0.16 0.02 0.02) = 0.000% QG2 VAL 47 - HN THR 106 20.74 +/- 2.36 0.001% * 0.0972% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 706 (2.00, 8.25, 118.98 ppm): 28 chemical-shift based assignments, quality = 0.823, support = 4.2, residual support = 20.6: * HB VAL 105 - HN THR 106 3.95 +/- 0.61 83.457% * 94.4380% (0.82 4.20 20.62) = 99.946% kept HB2 LYS+ 108 - HN THR 106 7.22 +/- 1.32 5.598% * 0.3697% (0.68 0.02 0.02) = 0.026% HB3 PRO 112 - HN THR 106 9.15 +/- 2.02 3.314% * 0.2619% (0.48 0.02 0.02) = 0.011% HG3 PRO 104 - HN THR 106 7.07 +/- 0.77 3.707% * 0.1198% (0.22 0.02 0.02) = 0.006% HB2 PRO 112 - HN THR 106 9.25 +/- 1.63 1.047% * 0.2212% (0.41 0.02 0.02) = 0.003% HG2 PRO 116 - HN THR 106 14.50 +/- 3.68 0.750% * 0.2831% (0.52 0.02 0.02) = 0.003% HG2 PRO 86 - HN LYS+ 81 11.76 +/- 2.10 0.487% * 0.3268% (0.60 0.02 0.02) = 0.002% HG2 PRO 86 - HN THR 106 13.87 +/- 2.04 0.078% * 0.4968% (0.91 0.02 0.02) = 0.000% HB2 GLU- 18 - HN LYS+ 81 15.62 +/- 3.17 0.106% * 0.2706% (0.50 0.02 0.02) = 0.000% HB VAL 73 - HN LYS+ 81 13.95 +/- 4.03 0.429% * 0.0620% (0.11 0.02 0.02) = 0.000% HG3 PRO 104 - HN LYS+ 81 12.47 +/- 3.34 0.331% * 0.0788% (0.14 0.02 0.02) = 0.000% HG2 PRO 116 - HN LYS+ 81 14.74 +/- 2.49 0.110% * 0.1863% (0.34 0.02 0.02) = 0.000% HB VAL 105 - HN LYS+ 81 15.69 +/- 3.07 0.062% * 0.2957% (0.54 0.02 0.02) = 0.000% HB3 GLU- 75 - HN THR 106 13.09 +/- 2.05 0.137% * 0.1335% (0.24 0.02 0.02) = 0.000% HB2 GLU- 18 - HN THR 106 15.59 +/- 2.14 0.042% * 0.4113% (0.75 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 81 12.43 +/- 2.02 0.193% * 0.0879% (0.16 0.02 0.02) = 0.000% HB3 PRO 112 - HN LYS+ 81 15.53 +/- 2.31 0.034% * 0.1723% (0.32 0.02 0.02) = 0.000% HB2 PRO 112 - HN LYS+ 81 15.41 +/- 2.36 0.038% * 0.1455% (0.27 0.02 0.02) = 0.000% HG2 GLU- 64 - HN LYS+ 81 20.82 +/- 4.46 0.017% * 0.2432% (0.45 0.02 0.02) = 0.000% HB VAL 73 - HN THR 106 17.62 +/- 2.74 0.021% * 0.0942% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN LYS+ 81 19.24 +/- 2.34 0.012% * 0.1093% (0.20 0.02 0.02) = 0.000% HB3 PRO 31 - HN THR 106 21.30 +/- 2.54 0.007% * 0.1661% (0.30 0.02 0.02) = 0.000% HB3 PRO 31 - HN LYS+ 81 18.83 +/- 1.90 0.009% * 0.1093% (0.20 0.02 0.02) = 0.000% HG2 GLU- 64 - HN THR 106 26.37 +/- 4.18 0.002% * 0.3697% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN THR 106 23.01 +/- 3.04 0.005% * 0.1661% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN LYS+ 81 23.63 +/- 3.35 0.003% * 0.2432% (0.45 0.02 0.02) = 0.000% HB3 GLU- 45 - HN LYS+ 81 24.46 +/- 2.42 0.002% * 0.0546% (0.10 0.02 0.02) = 0.000% HB3 GLU- 45 - HN THR 106 28.58 +/- 3.11 0.001% * 0.0830% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 707 (1.66, 8.24, 118.98 ppm): 10 chemical-shift based assignments, quality = 0.8, support = 2.24, residual support = 6.17: * HG3 ARG+ 84 - HN LYS+ 81 4.70 +/- 0.23 96.120% * 94.5536% (0.80 2.24 6.17) = 99.975% kept HB3 ARG+ 22 - HN LYS+ 81 16.70 +/- 6.77 2.794% * 0.5703% (0.54 0.02 0.02) = 0.018% HB3 ARG+ 22 - HN THR 106 20.90 +/- 5.48 0.542% * 0.4939% (0.47 0.02 0.02) = 0.003% HB3 MET 97 - HN LYS+ 81 14.79 +/- 1.68 0.142% * 0.6459% (0.61 0.02 0.02) = 0.001% HB3 MET 97 - HN THR 106 15.07 +/- 2.37 0.149% * 0.5594% (0.53 0.02 0.02) = 0.001% HB3 MET 126 - HN LYS+ 81 24.56 +/- 7.05 0.084% * 0.8895% (0.84 0.02 0.02) = 0.001% HG3 ARG+ 84 - HN THR 106 16.01 +/- 2.00 0.089% * 0.7304% (0.69 0.02 0.02) = 0.001% HB3 MET 126 - HN THR 106 17.45 +/- 2.81 0.077% * 0.7704% (0.73 0.02 0.02) = 0.001% HD3 LYS+ 55 - HN LYS+ 81 32.64 +/- 5.46 0.002% * 0.4216% (0.40 0.02 0.02) = 0.000% HD3 LYS+ 55 - HN THR 106 37.20 +/- 4.59 0.001% * 0.3651% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 708 (7.78, 7.79, 118.77 ppm): 1 diagonal assignment: * HN THR 46 - HN THR 46 (0.90) kept Peak 709 (7.31, 7.79, 118.77 ppm): 7 chemical-shift based assignments, quality = 0.922, support = 4.47, residual support = 16.5: * HN VAL 47 - HN THR 46 2.71 +/- 0.16 94.523% * 98.2962% (0.92 4.47 16.52) = 99.985% kept HN ILE 48 - HN THR 46 4.46 +/- 0.23 5.145% * 0.2509% (0.53 0.02 0.02) = 0.014% QE PHE 34 - HN THR 46 8.65 +/- 1.51 0.163% * 0.1961% (0.41 0.02 0.02) = 0.000% QD PHE 34 - HN THR 46 9.60 +/- 1.04 0.063% * 0.4137% (0.87 0.02 0.02) = 0.000% HZ PHE 34 - HN THR 46 10.28 +/- 1.98 0.067% * 0.1961% (0.41 0.02 0.02) = 0.000% HZ2 TRP 51 - HN THR 46 10.42 +/- 0.98 0.038% * 0.1961% (0.41 0.02 0.02) = 0.000% HN ARG+ 84 - HN THR 46 20.74 +/- 1.71 0.001% * 0.4511% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 710 (4.51, 7.79, 118.77 ppm): 7 chemical-shift based assignments, quality = 0.99, support = 4.41, residual support = 14.6: * O HB THR 46 - HN THR 46 2.15 +/- 0.17 99.996% * 98.4780% (0.99 4.41 14.61) = 100.000% kept HA LYS+ 55 - HN THR 46 13.39 +/- 2.48 0.004% * 0.4461% (0.99 0.02 0.02) = 0.000% HA SER 77 - HN THR 46 22.96 +/- 1.96 0.000% * 0.3269% (0.73 0.02 0.02) = 0.000% HA LYS+ 78 - HN THR 46 23.56 +/- 3.00 0.000% * 0.2018% (0.45 0.02 0.02) = 0.000% HA ASN 76 - HN THR 46 23.28 +/- 1.14 0.000% * 0.1851% (0.41 0.02 0.02) = 0.000% HA ALA 103 - HN THR 46 24.51 +/- 1.71 0.000% * 0.0891% (0.20 0.02 0.02) = 0.000% HA CYS 123 - HN THR 46 31.22 +/- 2.34 0.000% * 0.2730% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 711 (8.21, 7.79, 118.77 ppm): 10 chemical-shift based assignments, quality = 0.99, support = 7.04, residual support = 28.4: * T HN GLU- 45 - HN THR 46 2.52 +/- 0.17 96.477% * 98.7633% (0.99 7.04 28.44) = 99.997% kept HN SER 49 - HN THR 46 4.49 +/- 0.26 3.450% * 0.0873% (0.31 0.02 0.02) = 0.003% HN GLY 58 - HN THR 46 9.68 +/- 0.87 0.039% * 0.0560% (0.20 0.02 0.02) = 0.000% HN ALA 33 - HN THR 46 12.27 +/- 0.87 0.008% * 0.1716% (0.61 0.02 0.02) = 0.000% HN LEU 67 - HN THR 46 10.17 +/- 0.67 0.026% * 0.0383% (0.14 0.02 0.02) = 0.000% HN VAL 105 - HN THR 46 24.32 +/- 1.91 0.000% * 0.2455% (0.87 0.02 0.02) = 0.000% HN VAL 94 - HN THR 46 25.42 +/- 1.44 0.000% * 0.2364% (0.83 0.02 0.02) = 0.000% HN LYS+ 81 - HN THR 46 23.04 +/- 2.23 0.000% * 0.0383% (0.14 0.02 0.02) = 0.000% HN LYS+ 117 - HN THR 46 30.26 +/- 1.64 0.000% * 0.2364% (0.83 0.02 0.02) = 0.000% HN ASN 119 - HN THR 46 31.19 +/- 1.98 0.000% * 0.1269% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 712 (4.10, 7.79, 118.77 ppm): 7 chemical-shift based assignments, quality = 0.603, support = 3.47, residual support = 13.6: * O HA THR 46 - HN THR 46 2.80 +/- 0.05 92.199% * 53.0835% (0.65 3.72 14.61) = 93.261% kept HA LYS+ 44 - HN THR 46 4.37 +/- 0.43 7.754% * 45.6143% (0.68 3.02 2.97) = 6.739% HA LYS+ 63 - HN THR 46 11.74 +/- 1.68 0.036% * 0.1506% (0.34 0.02 0.02) = 0.000% HA ALA 70 - HN THR 46 14.33 +/- 1.21 0.006% * 0.4377% (0.99 0.02 0.02) = 0.000% HA ARG+ 53 - HN THR 46 15.49 +/- 1.80 0.005% * 0.1363% (0.31 0.02 0.02) = 0.000% HA VAL 105 - HN THR 46 25.28 +/- 2.47 0.000% * 0.3960% (0.90 0.02 0.02) = 0.000% HB THR 106 - HN THR 46 27.83 +/- 3.16 0.000% * 0.1815% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 713 (2.07, 7.79, 118.77 ppm): 11 chemical-shift based assignments, quality = 0.308, support = 3.62, residual support = 28.4: * HB2 GLU- 45 - HN THR 46 3.60 +/- 0.57 89.281% * 90.9518% (0.31 3.62 28.44) = 99.901% kept HB2 LEU 43 - HN THR 46 5.55 +/- 0.32 9.739% * 0.7922% (0.49 0.02 0.02) = 0.095% HA1 GLY 58 - HN THR 46 8.63 +/- 0.74 0.724% * 0.2547% (0.16 0.02 0.02) = 0.002% HG3 ARG+ 53 - HN THR 46 15.10 +/- 2.37 0.063% * 1.5396% (0.94 0.02 0.02) = 0.001% HB VAL 65 - HN THR 46 12.16 +/- 1.90 0.183% * 0.3221% (0.20 0.02 0.02) = 0.001% HB3 GLU- 75 - HN THR 46 20.24 +/- 1.00 0.004% * 1.5024% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN THR 46 26.80 +/- 4.22 0.002% * 1.0529% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN THR 46 26.31 +/- 4.04 0.002% * 0.9215% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN THR 46 30.97 +/- 2.87 0.000% * 1.5707% (0.96 0.02 0.02) = 0.000% HB VAL 87 - HN THR 46 28.13 +/- 3.02 0.001% * 0.3624% (0.22 0.02 0.02) = 0.000% HB VAL 125 - HN THR 46 33.04 +/- 4.12 0.000% * 0.7297% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.22, 7.79, 118.77 ppm): 14 chemical-shift based assignments, quality = 0.635, support = 0.0127, residual support = 0.0127: * HB2 GLU- 50 - HN THR 46 8.21 +/- 1.42 38.977% * 10.4877% (1.00 0.02 0.02) = 63.709% kept HA1 GLY 58 - HN THR 46 8.63 +/- 0.74 30.314% * 3.7887% (0.36 0.02 0.02) = 17.900% HG2 GLU- 56 - HN THR 46 9.89 +/- 2.58 24.955% * 3.5854% (0.34 0.02 0.02) = 13.944% HB3 PRO 52 - HN THR 46 14.42 +/- 1.53 1.297% * 9.1176% (0.87 0.02 0.02) = 1.843% HG3 GLU- 18 - HN THR 46 16.95 +/- 0.92 0.537% * 10.4877% (1.00 0.02 0.02) = 0.878% HG3 GLU- 54 - HN THR 46 16.04 +/- 1.65 0.643% * 6.3753% (0.61 0.02 0.02) = 0.638% HB VAL 99 - HN THR 46 13.79 +/- 2.23 2.837% * 1.4225% (0.14 0.02 0.02) = 0.629% HG3 GLU- 75 - HN THR 46 20.73 +/- 1.28 0.155% * 6.7996% (0.65 0.02 0.02) = 0.164% HB2 LYS+ 113 - HN THR 46 20.98 +/- 1.48 0.175% * 4.7124% (0.45 0.02 0.02) = 0.128% HG3 GLU- 109 - HN THR 46 29.10 +/- 5.64 0.050% * 10.1439% (0.96 0.02 0.02) = 0.078% HG3 GLU- 107 - HN THR 46 29.69 +/- 4.48 0.029% * 10.5110% (1.00 0.02 0.02) = 0.047% HG3 MET 118 - HN THR 46 31.56 +/- 3.34 0.016% * 9.9430% (0.94 0.02 0.02) = 0.024% HG3 MET 126 - HN THR 46 36.62 +/- 5.06 0.008% * 9.7029% (0.92 0.02 0.02) = 0.011% HG2 MET 126 - HN THR 46 36.09 +/- 5.46 0.009% * 2.9225% (0.28 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 20 structures by 2.71 A, eliminated. Peak unassigned. Peak 715 (1.31, 7.79, 118.77 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 4.54, residual support = 14.6: * QG2 THR 46 - HN THR 46 2.68 +/- 0.35 99.984% * 98.7589% (0.92 4.54 14.61) = 100.000% kept HB2 LYS+ 55 - HN THR 46 14.41 +/- 2.48 0.010% * 0.3419% (0.73 0.02 0.02) = 0.000% HG LEU 74 - HN THR 46 16.32 +/- 0.99 0.003% * 0.3293% (0.70 0.02 0.02) = 0.000% HB3 LEU 74 - HN THR 46 16.49 +/- 1.31 0.003% * 0.1767% (0.37 0.02 0.02) = 0.000% QB ALA 103 - HN THR 46 20.90 +/- 1.56 0.001% * 0.3932% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 716 (3.87, 7.79, 118.77 ppm): 10 chemical-shift based assignments, quality = 0.656, support = 3.02, residual support = 2.97: * HA LYS+ 44 - HN THR 46 4.37 +/- 0.43 94.157% * 94.3785% (0.66 3.02 2.97) = 99.973% kept HA ILE 48 - HN THR 46 7.02 +/- 0.22 5.819% * 0.4057% (0.43 0.02 0.02) = 0.027% HB2 SER 85 - HN THR 46 23.45 +/- 2.92 0.006% * 0.9012% (0.95 0.02 0.02) = 0.000% HD3 PRO 86 - HN THR 46 23.96 +/- 1.82 0.004% * 0.5012% (0.53 0.02 0.02) = 0.000% HD2 PRO 86 - HN THR 46 24.76 +/- 2.22 0.004% * 0.5393% (0.57 0.02 0.02) = 0.000% HA VAL 87 - HN THR 46 28.09 +/- 2.64 0.002% * 0.9338% (0.98 0.02 0.02) = 0.000% HD2 PRO 116 - HN THR 46 27.10 +/- 1.58 0.002% * 0.6163% (0.65 0.02 0.02) = 0.000% HB3 SER 88 - HN THR 46 30.64 +/- 2.71 0.001% * 0.8794% (0.92 0.02 0.02) = 0.000% HB3 SER 77 - HN THR 46 23.72 +/- 2.31 0.005% * 0.1528% (0.16 0.02 0.02) = 0.000% HA VAL 125 - HN THR 46 33.76 +/- 3.84 0.001% * 0.6918% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 717 (3.70, 8.24, 118.99 ppm): 8 chemical-shift based assignments, quality = 0.363, support = 2.55, residual support = 7.22: * O HA LYS+ 81 - HN LYS+ 81 2.76 +/- 0.03 99.995% * 93.1038% (0.36 2.55 7.22) = 100.000% kept HA LYS+ 81 - HN THR 106 17.34 +/- 2.68 0.003% * 0.6374% (0.32 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 81 24.31 +/- 4.21 0.001% * 1.7707% (0.88 0.02 0.02) = 0.000% HA SER 27 - HN LYS+ 81 25.17 +/- 6.37 0.001% * 0.4946% (0.25 0.02 0.02) = 0.000% HA ILE 48 - HN THR 106 28.29 +/- 3.75 0.000% * 1.5434% (0.77 0.02 0.02) = 0.000% HA SER 27 - HN THR 106 28.79 +/- 4.86 0.000% * 0.4310% (0.21 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 81 30.97 +/- 5.01 0.000% * 1.0789% (0.54 0.02 0.02) = 0.000% HD2 PRO 52 - HN THR 106 35.17 +/- 3.70 0.000% * 0.9403% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 718 (1.62, 8.24, 118.99 ppm): 20 chemical-shift based assignments, quality = 0.585, support = 0.51, residual support = 2.26: HG2 LYS+ 110 - HN THR 106 4.60 +/- 0.75 40.036% * 59.0767% (0.62 0.54 2.39) = 94.830% kept HG3 LYS+ 110 - HN THR 106 4.36 +/- 0.85 53.109% * 2.0974% (0.59 0.02 2.39) = 4.466% HG3 LYS+ 78 - HN LYS+ 81 6.91 +/- 0.94 4.398% * 3.1417% (0.88 0.02 0.02) = 0.554% HG12 ILE 101 - HN THR 106 11.42 +/- 3.43 0.643% * 2.4613% (0.69 0.02 0.02) = 0.063% HB ILE 100 - HN LYS+ 81 14.68 +/- 2.96 0.166% * 2.8239% (0.79 0.02 0.02) = 0.019% HB3 LEU 17 - HN LYS+ 81 11.94 +/- 1.54 0.237% * 1.9098% (0.54 0.02 0.02) = 0.018% HB3 ARG+ 22 - HN LYS+ 81 16.70 +/- 6.77 0.819% * 0.4261% (0.12 0.02 0.02) = 0.014% HG12 ILE 101 - HN LYS+ 81 13.57 +/- 2.69 0.088% * 2.8239% (0.79 0.02 0.02) = 0.010% HB ILE 100 - HN THR 106 14.33 +/- 2.38 0.052% * 2.4613% (0.69 0.02 0.02) = 0.005% HB3 LEU 17 - HN THR 106 13.43 +/- 1.81 0.066% * 1.6646% (0.47 0.02 0.02) = 0.004% HB3 ARG+ 22 - HN THR 106 20.90 +/- 5.48 0.267% * 0.3714% (0.10 0.02 0.02) = 0.004% HG3 LYS+ 78 - HN THR 106 17.90 +/- 3.67 0.031% * 2.7383% (0.77 0.02 0.02) = 0.003% HG LEU 23 - HN LYS+ 81 20.99 +/- 5.53 0.030% * 2.6300% (0.74 0.02 0.02) = 0.003% HB2 LEU 67 - HN LYS+ 81 17.54 +/- 1.56 0.012% * 2.8239% (0.79 0.02 0.02) = 0.001% HG2 LYS+ 110 - HN LYS+ 81 19.28 +/- 3.21 0.011% * 2.5213% (0.71 0.02 0.02) = 0.001% HG3 LYS+ 110 - HN LYS+ 81 19.24 +/- 2.80 0.009% * 2.4064% (0.68 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN LYS+ 81 19.23 +/- 2.62 0.010% * 1.5327% (0.43 0.02 0.02) = 0.001% HG LEU 23 - HN THR 106 25.12 +/- 4.62 0.006% * 2.2923% (0.64 0.02 0.02) = 0.001% HD3 LYS+ 32 - HN THR 106 19.82 +/- 3.02 0.007% * 1.3358% (0.37 0.02 0.02) = 0.000% HB2 LEU 67 - HN THR 106 22.52 +/- 2.54 0.003% * 2.4613% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.02 A, kept. Peak 719 (7.54, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 3.07, residual support = 8.79: * T HN ASP- 82 - HN LYS+ 81 2.74 +/- 0.12 99.888% * 98.8844% (0.68 3.07 8.79) = 100.000% kept HD22 ASN 119 - HN LYS+ 81 18.60 +/- 6.54 0.087% * 0.1478% (0.15 0.02 0.02) = 0.000% HD22 ASN 119 - HN THR 106 13.81 +/- 3.39 0.018% * 0.1288% (0.13 0.02 0.02) = 0.000% T HN ASP- 82 - HN THR 106 16.67 +/- 2.83 0.004% * 0.5622% (0.59 0.02 0.02) = 0.000% HN VAL 65 - HN LYS+ 81 19.28 +/- 4.03 0.003% * 0.1478% (0.15 0.02 0.02) = 0.000% HN VAL 65 - HN THR 106 25.10 +/- 3.34 0.000% * 0.1288% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 720 (8.57, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.495, support = 5.13, residual support = 16.8: * T HN VAL 80 - HN LYS+ 81 2.58 +/- 0.12 99.981% * 98.0001% (0.50 5.13 16.83) = 100.000% kept HN VAL 73 - HN LYS+ 81 14.69 +/- 3.54 0.016% * 0.4905% (0.64 0.02 0.02) = 0.000% T HN VAL 80 - HN THR 106 18.32 +/- 2.93 0.002% * 0.3593% (0.47 0.02 0.02) = 0.000% HN VAL 73 - HN THR 106 19.28 +/- 2.00 0.001% * 0.4608% (0.60 0.02 0.02) = 0.000% HN THR 39 - HN LYS+ 81 23.38 +/- 3.27 0.000% * 0.3554% (0.46 0.02 0.02) = 0.000% HN THR 39 - HN THR 106 26.23 +/- 2.92 0.000% * 0.3339% (0.43 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 725 (7.20, 8.34, 118.74 ppm): 2 chemical-shift based assignments, quality = 0.913, support = 4.27, residual support = 12.0: * HN TRP 51 - HN GLU- 50 2.93 +/- 0.60 99.388% * 99.5338% (0.91 4.27 12.02) = 99.997% kept HH2 TRP 51 - HN GLU- 50 7.52 +/- 1.10 0.612% * 0.4662% (0.91 0.02 12.02) = 0.003% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 726 (2.35, 8.34, 118.74 ppm): 5 chemical-shift based assignments, quality = 0.858, support = 4.15, residual support = 28.4: * HG3 GLU- 50 - HN GLU- 50 3.90 +/- 0.43 96.911% * 98.9059% (0.86 4.15 28.45) = 99.989% kept HA1 GLY 58 - HN GLU- 50 7.79 +/- 1.59 3.085% * 0.3419% (0.61 0.02 0.02) = 0.011% HB2 TYR 83 - HN GLU- 50 24.06 +/- 1.79 0.002% * 0.1224% (0.22 0.02 0.02) = 0.000% HB2 CYS 121 - HN GLU- 50 34.58 +/- 2.89 0.000% * 0.5450% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 78 - HN GLU- 50 26.26 +/- 3.35 0.001% * 0.0848% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 727 (1.73, 8.34, 118.74 ppm): 4 chemical-shift based assignments, quality = 0.988, support = 3.46, residual support = 28.4: * O HB3 GLU- 50 - HN GLU- 50 3.35 +/- 0.63 85.105% * 99.2786% (0.99 3.46 28.45) = 99.927% kept HB ILE 48 - HN GLU- 50 5.33 +/- 1.04 14.895% * 0.4166% (0.72 0.02 1.80) = 0.073% HB2 ARG+ 84 - HN GLU- 50 26.50 +/- 2.73 0.001% * 0.1277% (0.22 0.02 0.02) = 0.000% HB VAL 94 - HN GLU- 50 28.23 +/- 1.75 0.000% * 0.1771% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.22, 8.34, 118.74 ppm): 14 chemical-shift based assignments, quality = 0.989, support = 4.38, residual support = 28.4: * O HB2 GLU- 50 - HN GLU- 50 2.94 +/- 0.49 86.446% * 96.2458% (0.99 4.38 28.45) = 99.977% kept HG2 GLU- 56 - HN GLU- 50 7.03 +/- 3.27 12.554% * 0.1356% (0.31 0.02 0.02) = 0.020% HB3 PRO 52 - HN GLU- 50 8.21 +/- 0.66 0.330% * 0.3670% (0.83 0.02 0.02) = 0.001% HA1 GLY 58 - HN GLU- 50 7.79 +/- 1.59 0.599% * 0.1576% (0.35 0.02 0.02) = 0.001% HG3 GLU- 54 - HN GLU- 50 10.99 +/- 1.18 0.068% * 0.2842% (0.64 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 50 20.20 +/- 2.15 0.001% * 0.4355% (0.98 0.02 0.02) = 0.000% HB VAL 99 - HN GLU- 50 18.63 +/- 2.78 0.002% * 0.0678% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLU- 50 24.35 +/- 2.18 0.000% * 0.2139% (0.48 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 50 25.87 +/- 2.21 0.000% * 0.2665% (0.60 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 50 32.98 +/- 6.36 0.000% * 0.4307% (0.97 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 50 34.46 +/- 4.92 0.000% * 0.4384% (0.99 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 50 35.29 +/- 4.05 0.000% * 0.4056% (0.91 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 50 41.71 +/- 5.55 0.000% * 0.4157% (0.94 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 50 41.17 +/- 5.85 0.000% * 0.1356% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 729 (4.46, 8.34, 118.74 ppm): 9 chemical-shift based assignments, quality = 0.954, support = 4.15, residual support = 28.4: * O HA GLU- 50 - HN GLU- 50 2.53 +/- 0.27 99.990% * 97.4236% (0.95 4.15 28.45) = 100.000% kept HA LYS+ 32 - HN GLU- 50 15.84 +/- 1.81 0.003% * 0.4494% (0.91 0.02 0.02) = 0.000% HB THR 24 - HN GLU- 50 14.16 +/- 1.71 0.005% * 0.0963% (0.20 0.02 0.02) = 0.000% HA VAL 99 - HN GLU- 50 18.88 +/- 2.13 0.001% * 0.4223% (0.86 0.02 0.02) = 0.000% HA ILE 100 - HN GLU- 50 22.10 +/- 2.66 0.000% * 0.4825% (0.98 0.02 0.02) = 0.000% HA ILE 101 - HN GLU- 50 24.43 +/- 2.38 0.000% * 0.4857% (0.99 0.02 0.02) = 0.000% HA PRO 86 - HN GLU- 50 29.32 +/- 2.44 0.000% * 0.4698% (0.95 0.02 0.02) = 0.000% HA LYS+ 111 - HN GLU- 50 27.93 +/- 3.47 0.000% * 0.0853% (0.17 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 50 28.07 +/- 2.34 0.000% * 0.0853% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 730 (3.96, 8.34, 118.74 ppm): 7 chemical-shift based assignments, quality = 0.134, support = 1.81, residual support = 1.8: HA ILE 48 - HN GLU- 50 4.62 +/- 0.88 97.491% * 75.1579% (0.13 1.82 1.80) = 99.795% kept HA LYS+ 44 - HN GLU- 50 8.89 +/- 1.52 2.495% * 6.0155% (0.97 0.02 0.02) = 0.204% HB3 SER 77 - HN GLU- 50 28.46 +/- 2.15 0.003% * 5.9082% (0.96 0.02 0.02) = 0.000% HA1 GLY 114 - HN GLU- 50 27.30 +/- 2.33 0.004% * 3.4607% (0.56 0.02 0.02) = 0.000% HA ALA 93 - HN GLU- 50 31.49 +/- 1.87 0.001% * 6.0586% (0.98 0.02 0.02) = 0.000% HB THR 95 - HN GLU- 50 26.03 +/- 2.06 0.004% * 1.6996% (0.27 0.02 0.02) = 0.000% HA1 GLY 92 - HN GLU- 50 33.84 +/- 2.06 0.001% * 1.6996% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.14 A, kept. Not enough quality. Peak unassigned. Peak 731 (8.33, 8.34, 118.74 ppm): 1 diagonal assignment: * HN GLU- 50 - HN GLU- 50 (0.83) kept Peak 732 (4.07, 8.34, 118.74 ppm): 6 chemical-shift based assignments, quality = 0.969, support = 3.28, residual support = 4.58: * HB2 SER 49 - HN GLU- 50 4.07 +/- 0.59 97.925% * 98.4956% (0.97 3.28 4.58) = 99.989% kept HA LYS+ 44 - HN GLU- 50 8.89 +/- 1.52 1.800% * 0.5029% (0.81 0.02 0.02) = 0.009% HA LYS+ 63 - HN GLU- 50 13.69 +/- 2.37 0.265% * 0.5124% (0.83 0.02 0.02) = 0.001% HA ALA 70 - HN GLU- 50 20.75 +/- 1.66 0.008% * 0.0947% (0.15 0.02 0.02) = 0.000% HB3 SER 85 - HN GLU- 50 27.31 +/- 2.73 0.002% * 0.2093% (0.34 0.02 0.02) = 0.000% HB3 SER 77 - HN GLU- 50 28.46 +/- 2.15 0.001% * 0.1852% (0.30 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 733 (1.52, 8.24, 118.79 ppm): 21 chemical-shift based assignments, quality = 0.535, support = 2.18, residual support = 16.8: * QG2 VAL 80 - HN LYS+ 81 3.06 +/- 0.74 96.128% * 87.6080% (0.54 2.19 16.83) = 99.873% kept HG LEU 43 - HN GLU- 45 6.18 +/- 0.43 2.969% * 3.4959% (0.06 0.80 0.38) = 0.123% HD3 LYS+ 108 - HN THR 106 9.15 +/- 1.67 0.431% * 0.5455% (0.36 0.02 0.02) = 0.003% HB2 LYS+ 72 - HN LYS+ 81 15.54 +/- 2.66 0.024% * 1.0099% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN LYS+ 81 16.12 +/- 2.16 0.016% * 1.1463% (0.77 0.02 0.02) = 0.000% QG2 VAL 80 - HN THR 106 15.17 +/- 2.70 0.022% * 0.5114% (0.34 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 81 12.75 +/- 1.22 0.046% * 0.2396% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN GLU- 45 11.05 +/- 1.47 0.091% * 0.0760% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN GLU- 45 10.94 +/- 1.10 0.087% * 0.0670% (0.04 0.02 0.02) = 0.000% HB3 LEU 23 - HN LYS+ 81 21.64 +/- 5.97 0.010% * 0.3674% (0.25 0.02 0.02) = 0.000% HB3 LEU 23 - HN GLU- 45 10.40 +/- 0.56 0.126% * 0.0244% (0.02 0.02 0.02) = 0.000% HG LEU 43 - HN LYS+ 81 20.03 +/- 2.39 0.002% * 1.3215% (0.88 0.02 0.02) = 0.000% HG LEU 74 - HN THR 106 15.09 +/- 1.98 0.013% * 0.1529% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 72 - HN THR 106 20.05 +/- 2.09 0.003% * 0.6444% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 72 - HN THR 106 21.20 +/- 2.13 0.002% * 0.7314% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN LYS+ 81 25.34 +/- 3.94 0.001% * 0.8549% (0.57 0.02 0.02) = 0.000% HG LEU 43 - HN THR 106 22.76 +/- 2.81 0.001% * 0.8432% (0.56 0.02 0.02) = 0.000% HG LEU 74 - HN GLU- 45 14.66 +/- 1.19 0.019% * 0.0159% (0.01 0.02 0.02) = 0.000% QG2 VAL 80 - HN GLU- 45 18.43 +/- 1.79 0.005% * 0.0531% (0.04 0.02 0.02) = 0.000% HB3 LEU 23 - HN THR 106 25.68 +/- 4.63 0.001% * 0.2345% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 108 - HN GLU- 45 31.59 +/- 4.36 0.000% * 0.0567% (0.04 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.50, 8.23, 118.79 ppm): 15 chemical-shift based assignments, quality = 0.0692, support = 3.48, residual support = 28.4: * HB THR 46 - HN GLU- 45 4.41 +/- 0.31 96.776% * 66.5259% (0.07 3.48 28.44) = 99.837% kept HA SER 77 - HN LYS+ 81 9.58 +/- 0.78 1.131% * 4.7252% (0.86 0.02 0.02) = 0.083% HA CYS 123 - HN THR 106 10.15 +/- 2.25 1.428% * 2.3599% (0.43 0.02 0.02) = 0.052% HA CYS 123 - HN LYS+ 81 17.75 +/- 5.06 0.172% * 4.6316% (0.84 0.02 0.02) = 0.012% HA ASN 76 - HN LYS+ 81 13.09 +/- 1.25 0.169% * 4.0988% (0.74 0.02 0.02) = 0.011% HA SER 77 - HN THR 106 16.96 +/- 2.52 0.049% * 2.4076% (0.44 0.02 0.02) = 0.002% HA ASN 76 - HN THR 106 16.60 +/- 2.32 0.052% * 2.0884% (0.38 0.02 0.02) = 0.002% HA LYS+ 55 - HN GLU- 45 13.72 +/- 1.98 0.192% * 0.3818% (0.07 0.02 0.02) = 0.001% HB THR 46 - HN LYS+ 81 23.53 +/- 2.25 0.006% * 3.7836% (0.69 0.02 0.02) = 0.000% HA LYS+ 55 - HN LYS+ 81 31.32 +/- 4.99 0.002% * 3.7836% (0.69 0.02 0.02) = 0.000% HB THR 46 - HN THR 106 26.81 +/- 2.75 0.003% * 1.9278% (0.35 0.02 0.02) = 0.000% HA SER 77 - HN GLU- 45 21.25 +/- 1.93 0.010% * 0.4768% (0.09 0.02 0.02) = 0.000% HA ASN 76 - HN GLU- 45 21.42 +/- 1.34 0.009% * 0.4136% (0.08 0.02 0.02) = 0.000% HA LYS+ 55 - HN THR 106 35.90 +/- 4.49 0.001% * 1.9278% (0.35 0.02 0.02) = 0.000% HA CYS 123 - HN GLU- 45 30.45 +/- 2.67 0.001% * 0.4674% (0.08 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 735 (2.25, 8.24, 118.79 ppm): 27 chemical-shift based assignments, quality = 0.853, support = 4.4, residual support = 16.8: * HB VAL 80 - HN LYS+ 81 3.47 +/- 0.64 91.068% * 97.1744% (0.85 4.41 16.83) = 99.993% kept HG3 MET 118 - HN THR 106 13.34 +/- 4.29 2.079% * 0.0900% (0.17 0.02 0.02) = 0.002% HG3 MET 118 - HN LYS+ 81 18.39 +/- 4.71 1.315% * 0.1411% (0.27 0.02 0.02) = 0.002% HG3 GLU- 107 - HN THR 106 7.26 +/- 0.82 2.024% * 0.0511% (0.10 0.02 6.94) = 0.001% HG3 GLU- 75 - HN LYS+ 81 12.27 +/- 2.63 0.131% * 0.2957% (0.57 0.02 0.02) = 0.000% HG2 GLU- 56 - HN GLU- 45 9.47 +/- 2.30 1.243% * 0.0280% (0.05 0.02 0.02) = 0.000% HA1 GLY 58 - HN GLU- 45 7.43 +/- 0.60 1.508% * 0.0124% (0.02 0.02 0.02) = 0.000% HG3 GLU- 75 - HN THR 106 13.17 +/- 2.08 0.069% * 0.1887% (0.36 0.02 0.02) = 0.000% HB VAL 80 - HN THR 106 18.20 +/- 2.98 0.014% * 0.2815% (0.54 0.02 0.02) = 0.000% HG3 GLU- 18 - HN LYS+ 81 16.03 +/- 2.56 0.029% * 0.0905% (0.17 0.02 0.02) = 0.000% HG3 GLU- 18 - HN THR 106 14.68 +/- 2.09 0.045% * 0.0577% (0.11 0.02 0.02) = 0.000% HB2 GLU- 50 - HN GLU- 45 9.40 +/- 1.09 0.427% * 0.0047% (0.01 0.02 0.02) = 0.000% HG3 GLU- 107 - HN LYS+ 81 21.64 +/- 3.43 0.005% * 0.0801% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 81 24.82 +/- 4.20 0.002% * 0.1877% (0.36 0.02 0.02) = 0.000% HG2 GLU- 56 - HN LYS+ 81 27.97 +/- 4.88 0.001% * 0.4220% (0.82 0.02 0.02) = 0.000% HB3 PRO 52 - HN GLU- 45 15.49 +/- 1.20 0.018% * 0.0125% (0.02 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 106 29.18 +/- 4.67 0.001% * 0.1197% (0.23 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 45 19.14 +/- 1.40 0.006% * 0.0196% (0.04 0.02 0.02) = 0.000% HB VAL 80 - HN GLU- 45 21.58 +/- 2.28 0.004% * 0.0293% (0.06 0.02 0.02) = 0.000% HG2 GLU- 56 - HN THR 106 32.47 +/- 4.28 0.000% * 0.2693% (0.52 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLU- 45 17.10 +/- 0.64 0.009% * 0.0060% (0.01 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 81 33.28 +/- 4.57 0.000% * 0.1879% (0.36 0.02 0.02) = 0.000% HB2 GLU- 50 - HN LYS+ 81 27.92 +/- 3.41 0.001% * 0.0705% (0.14 0.02 0.02) = 0.000% HB2 GLU- 50 - HN THR 106 31.64 +/- 4.66 0.000% * 0.0450% (0.09 0.02 0.02) = 0.000% HB3 PRO 52 - HN THR 106 37.62 +/- 3.95 0.000% * 0.1199% (0.23 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 45 28.85 +/- 4.39 0.001% * 0.0053% (0.01 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 45 31.37 +/- 3.02 0.000% * 0.0094% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 737 (2.48, 8.24, 118.79 ppm): 12 chemical-shift based assignments, quality = 0.465, support = 2.13, residual support = 7.22: * O HB3 LYS+ 81 - HN LYS+ 81 3.02 +/- 0.49 99.016% * 92.2144% (0.46 2.13 7.22) = 99.998% kept HA1 GLY 58 - HN GLU- 45 7.43 +/- 0.60 0.661% * 0.0931% (0.05 0.02 0.02) = 0.001% HG3 PRO 35 - HN LYS+ 81 21.87 +/- 5.85 0.025% * 1.1940% (0.64 0.02 0.02) = 0.000% HB VAL 40 - HN GLU- 45 8.49 +/- 0.54 0.268% * 0.1069% (0.06 0.02 0.02) = 0.000% HB VAL 40 - HN LYS+ 81 18.32 +/- 3.05 0.007% * 1.6118% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN THR 106 17.73 +/- 3.94 0.012% * 0.5520% (0.30 0.02 0.02) = 0.000% HG3 PRO 35 - HN THR 106 21.85 +/- 5.16 0.003% * 0.7619% (0.41 0.02 0.02) = 0.000% HA1 GLY 58 - HN LYS+ 81 24.82 +/- 4.20 0.001% * 1.4046% (0.75 0.02 0.02) = 0.000% HB VAL 40 - HN THR 106 21.16 +/- 2.60 0.001% * 1.0285% (0.55 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 106 29.18 +/- 4.67 0.000% * 0.8963% (0.48 0.02 0.02) = 0.000% HG3 PRO 35 - HN GLU- 45 18.51 +/- 0.77 0.002% * 0.0792% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN GLU- 45 22.42 +/- 3.64 0.002% * 0.0574% (0.03 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 739 (0.94, 8.25, 118.79 ppm): 20 chemical-shift based assignments, quality = 0.719, support = 3.1, residual support = 20.6: * QG1 VAL 105 - HN THR 106 3.66 +/- 0.74 96.269% * 92.1064% (0.72 3.10 20.62) = 99.981% kept QD1 LEU 17 - HN LYS+ 81 9.16 +/- 1.59 2.124% * 0.5289% (0.64 0.02 0.02) = 0.013% QG1 VAL 105 - HN LYS+ 81 12.72 +/- 2.77 0.240% * 0.5301% (0.64 0.02 0.02) = 0.001% QG2 VAL 99 - HN THR 106 12.64 +/- 2.61 0.416% * 0.2440% (0.30 0.02 0.02) = 0.001% QG2 VAL 73 - HN LYS+ 81 12.09 +/- 3.18 0.239% * 0.3215% (0.39 0.02 0.02) = 0.001% QD1 LEU 17 - HN THR 106 12.38 +/- 1.44 0.101% * 0.5923% (0.72 0.02 0.02) = 0.001% QG2 VAL 99 - HN LYS+ 81 11.94 +/- 2.25 0.231% * 0.2179% (0.26 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 81 12.75 +/- 1.22 0.088% * 0.3497% (0.42 0.02 0.02) = 0.000% QG2 ILE 29 - HN LYS+ 81 17.07 +/- 3.84 0.064% * 0.4051% (0.49 0.02 0.02) = 0.000% HG LEU 74 - HN THR 106 15.09 +/- 1.98 0.056% * 0.3916% (0.47 0.02 0.02) = 0.000% HG12 ILE 29 - HN LYS+ 81 20.74 +/- 4.97 0.039% * 0.4598% (0.56 0.02 0.02) = 0.000% QG2 VAL 73 - HN THR 106 15.59 +/- 1.92 0.034% * 0.3600% (0.44 0.02 0.02) = 0.000% QG2 VAL 62 - HN LYS+ 81 17.59 +/- 2.80 0.025% * 0.4427% (0.54 0.02 0.02) = 0.000% HG12 ILE 68 - HN LYS+ 81 16.76 +/- 1.94 0.023% * 0.4051% (0.49 0.02 0.02) = 0.000% HG12 ILE 68 - HN THR 106 18.97 +/- 2.78 0.018% * 0.4536% (0.55 0.02 0.02) = 0.000% QG2 ILE 29 - HN THR 106 19.92 +/- 2.69 0.011% * 0.4536% (0.55 0.02 0.02) = 0.000% HG12 ILE 29 - HN THR 106 24.18 +/- 4.14 0.009% * 0.5149% (0.62 0.02 0.02) = 0.000% QG2 VAL 62 - HN THR 106 21.32 +/- 3.05 0.006% * 0.4958% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN LYS+ 81 24.72 +/- 5.35 0.004% * 0.3429% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN THR 106 30.14 +/- 4.50 0.001% * 0.3840% (0.47 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 741 (7.56, 7.57, 118.56 ppm): 1 diagonal assignment: * HN VAL 65 - HN VAL 65 (0.94) kept Peak 742 (0.70, 7.57, 118.56 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG LEU 67 - HN VAL 65 8.12 +/- 1.03 31.421% * 16.5508% (0.98 0.02 0.02) = 39.861% QG2 ILE 48 - HN VAL 65 8.25 +/- 1.53 31.448% * 14.1037% (0.83 0.02 0.02) = 33.996% HG2 PRO 59 - HN VAL 65 11.47 +/- 3.13 7.867% * 16.7358% (0.99 0.02 0.02) = 10.092% QG2 ILE 101 - HN VAL 65 12.19 +/- 1.89 4.783% * 15.5870% (0.92 0.02 0.02) = 5.714% QG2 VAL 40 - HN VAL 65 10.62 +/- 1.70 10.517% * 6.3372% (0.37 0.02 0.02) = 5.109% QD1 ILE 68 - HN VAL 65 9.97 +/- 0.90 10.602% * 3.3416% (0.20 0.02 0.02) = 2.716% QD1 ILE 19 - HN VAL 65 12.58 +/- 1.15 2.467% * 10.2414% (0.61 0.02 0.02) = 1.936% HG12 ILE 19 - HN VAL 65 15.82 +/- 1.01 0.658% * 8.2189% (0.49 0.02 0.02) = 0.414% QG2 VAL 94 - HN VAL 65 19.21 +/- 2.02 0.238% * 8.8837% (0.53 0.02 0.02) = 0.162% Peak unassigned. Peak 743 (2.00, 7.57, 118.56 ppm): 13 chemical-shift based assignments, quality = 0.646, support = 3.08, residual support = 22.0: * HG2 GLU- 64 - HN VAL 65 3.35 +/- 0.70 98.961% * 94.5848% (0.65 3.08 22.02) = 99.997% kept HB2 LYS+ 44 - HN VAL 65 7.99 +/- 0.76 0.905% * 0.2639% (0.28 0.02 0.02) = 0.003% HB3 GLU- 75 - HN VAL 65 14.89 +/- 2.02 0.050% * 0.2288% (0.24 0.02 0.02) = 0.000% HB3 PRO 31 - HN VAL 65 13.96 +/- 0.92 0.029% * 0.2639% (0.28 0.02 0.02) = 0.000% HB VAL 73 - HN VAL 65 14.31 +/- 1.47 0.040% * 0.1879% (0.20 0.02 0.02) = 0.000% HB2 GLU- 18 - HN VAL 65 20.27 +/- 1.92 0.003% * 0.6893% (0.73 0.02 0.02) = 0.000% HB VAL 105 - HN VAL 65 23.88 +/- 3.19 0.002% * 0.7601% (0.80 0.02 0.02) = 0.000% HB3 PRO 112 - HN VAL 65 23.31 +/- 2.86 0.002% * 0.4256% (0.45 0.02 0.02) = 0.000% HG3 PRO 104 - HN VAL 65 21.21 +/- 2.09 0.004% * 0.2367% (0.25 0.02 0.02) = 0.000% HG2 PRO 86 - HN VAL 65 25.51 +/- 2.33 0.001% * 0.8513% (0.90 0.02 0.02) = 0.000% HB2 PRO 112 - HN VAL 65 23.29 +/- 2.72 0.002% * 0.3563% (0.37 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN VAL 65 29.35 +/- 3.69 0.001% * 0.6893% (0.73 0.02 0.02) = 0.000% HG2 PRO 116 - HN VAL 65 28.37 +/- 2.32 0.000% * 0.4621% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 744 (7.39, 7.57, 118.56 ppm): 2 chemical-shift based assignments, quality = 0.922, support = 4.16, residual support = 22.0: * T HN GLU- 64 - HN VAL 65 3.58 +/- 0.75 99.954% * 99.8971% (0.92 4.16 22.02) = 100.000% kept HE22 GLN 102 - HN VAL 65 16.95 +/- 2.94 0.046% * 0.1029% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 745 (4.19, 7.57, 118.56 ppm): 9 chemical-shift based assignments, quality = 0.999, support = 2.49, residual support = 22.0: * O HA GLU- 64 - HN VAL 65 3.25 +/- 0.37 99.595% * 96.9868% (1.00 2.49 22.02) = 99.999% kept HA LYS+ 44 - HN VAL 65 9.64 +/- 1.16 0.259% * 0.2078% (0.27 0.02 0.02) = 0.001% HA ASP- 82 - HN VAL 65 17.55 +/- 4.85 0.022% * 0.6994% (0.90 0.02 0.02) = 0.000% HA ALA 42 - HN VAL 65 11.88 +/- 1.36 0.079% * 0.1543% (0.20 0.02 0.02) = 0.000% HA VAL 73 - HN VAL 65 13.38 +/- 0.89 0.026% * 0.3796% (0.49 0.02 0.02) = 0.000% HB3 SER 49 - HN VAL 65 15.21 +/- 1.95 0.017% * 0.1945% (0.25 0.02 0.02) = 0.000% HA MET 126 - HN VAL 65 32.04 +/- 7.69 0.001% * 0.6994% (0.90 0.02 0.02) = 0.000% HA GLU- 109 - HN VAL 65 27.96 +/- 3.71 0.000% * 0.5045% (0.65 0.02 0.02) = 0.000% HA LYS+ 110 - HN VAL 65 25.99 +/- 3.99 0.001% * 0.1736% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.24, 7.57, 118.56 ppm): Eliminated by volume filter. No tentative assignment possible. 13 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA PRO 59 - HN VAL 65 11.09 +/- 2.12 21.872% * 12.9181% (0.96 0.02 0.02) = 46.427% HA LYS+ 44 - HN VAL 65 9.64 +/- 1.16 39.505% * 1.8399% (0.14 0.02 0.02) = 11.943% HA ALA 42 - HN VAL 65 11.88 +/- 1.36 12.475% * 5.5030% (0.41 0.02 0.02) = 11.280% HA GLU- 56 - HN VAL 65 13.01 +/- 1.96 8.023% * 8.1188% (0.61 0.02 0.02) = 10.703% HA GLU- 75 - HN VAL 65 14.09 +/- 2.38 8.703% * 5.0238% (0.37 0.02 0.02) = 7.184% HA SER 49 - HN VAL 65 14.38 +/- 1.83 3.603% * 10.7184% (0.80 0.02 0.02) = 6.346% HA GLU- 54 - HN VAL 65 17.56 +/- 1.85 1.157% * 11.6111% (0.87 0.02 0.02) = 2.208% HB3 SER 49 - HN VAL 65 15.21 +/- 1.95 2.883% * 4.5660% (0.34 0.02 0.02) = 2.163% HA GLU- 18 - HN VAL 65 20.05 +/- 1.69 0.548% * 10.2297% (0.76 0.02 0.02) = 0.921% HA ARG+ 84 - HN VAL 65 19.55 +/- 2.53 0.821% * 2.0653% (0.15 0.02 0.02) = 0.279% HA2 GLY 114 - HN VAL 65 25.16 +/- 2.31 0.149% * 9.7200% (0.73 0.02 0.02) = 0.239% HA LYS+ 108 - HN VAL 65 29.00 +/- 3.69 0.074% * 12.6623% (0.94 0.02 0.02) = 0.154% HA LYS+ 110 - HN VAL 65 25.99 +/- 3.99 0.184% * 5.0238% (0.37 0.02 0.02) = 0.152% Peak unassigned. Peak 747 (2.10, 7.57, 118.56 ppm): 11 chemical-shift based assignments, quality = 0.999, support = 1.05, residual support = 1.05: * O HB VAL 65 - HN VAL 65 2.97 +/- 0.53 99.231% * 88.0063% (1.00 1.05 1.05) = 99.995% kept HA1 GLY 58 - HN VAL 65 8.74 +/- 2.25 0.616% * 0.3120% (0.19 0.02 0.02) = 0.002% HG3 GLU- 56 - HN VAL 65 11.51 +/- 1.97 0.058% * 1.2208% (0.73 0.02 0.02) = 0.001% HB2 LEU 43 - HN VAL 65 11.64 +/- 0.75 0.045% * 1.4043% (0.83 0.02 0.02) = 0.001% HB3 LEU 43 - HN VAL 65 12.45 +/- 0.85 0.030% * 1.2849% (0.76 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 65 14.89 +/- 2.02 0.016% * 1.6772% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN VAL 65 25.95 +/- 4.48 0.001% * 1.1549% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN VAL 65 25.47 +/- 4.01 0.001% * 1.2849% (0.76 0.02 0.02) = 0.000% HB VAL 125 - HN VAL 65 30.80 +/- 6.04 0.000% * 1.4584% (0.87 0.02 0.02) = 0.000% HB VAL 87 - HN VAL 65 28.40 +/- 3.27 0.000% * 1.6775% (1.00 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN VAL 65 30.14 +/- 2.81 0.000% * 0.5189% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 748 (2.31, 7.57, 118.56 ppm): 5 chemical-shift based assignments, quality = 0.964, support = 4.26, residual support = 22.0: * HG3 GLU- 64 - HN VAL 65 2.86 +/- 0.87 99.663% * 98.7649% (0.96 4.26 22.02) = 99.999% kept HA1 GLY 58 - HN VAL 65 8.74 +/- 2.25 0.326% * 0.2537% (0.53 0.02 0.02) = 0.001% HB2 TYR 83 - HN VAL 65 16.83 +/- 2.28 0.010% * 0.1974% (0.41 0.02 0.02) = 0.000% HB3 PRO 86 - HN VAL 65 25.78 +/- 2.77 0.001% * 0.4542% (0.94 0.02 0.02) = 0.000% HB2 PRO 86 - HN VAL 65 26.92 +/- 2.63 0.001% * 0.3298% (0.69 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 749 (2.44, 8.21, 118.40 ppm): 3 chemical-shift based assignments, quality = 0.427, support = 2.81, residual support = 16.8: HG2 GLU- 45 - HN GLU- 45 3.59 +/- 0.84 54.692% * 48.6303% (0.79 5.20 31.05) = 54.008% kept * HG3 GLU- 45 - HN GLU- 45 3.72 +/- 0.62 44.245% * 51.1854% (0.99 4.38 31.05) = 45.988% HA1 GLY 58 - HN GLU- 45 7.43 +/- 0.60 1.063% * 0.1843% (0.78 0.02 0.02) = 0.004% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 750 (0.94, 8.21, 118.40 ppm): 10 chemical-shift based assignments, quality = 0.856, support = 2.19, residual support = 8.7: QG2 VAL 62 - HN GLU- 45 4.17 +/- 0.80 81.648% * 93.2865% (0.86 2.19 8.71) = 99.814% kept QG2 ILE 29 - HN GLU- 45 6.23 +/- 0.71 11.933% * 0.7846% (0.79 0.02 0.02) = 0.123% HG12 ILE 68 - HN GLU- 45 7.73 +/- 0.97 3.892% * 0.7846% (0.79 0.02 0.02) = 0.040% HG12 ILE 29 - HN GLU- 45 9.25 +/- 1.22 1.242% * 0.8788% (0.89 0.02 0.02) = 0.014% QG2 VAL 99 - HN GLU- 45 10.73 +/- 2.07 0.841% * 0.4393% (0.44 0.02 0.02) = 0.005% HG3 LYS+ 63 - HN GLU- 45 12.10 +/- 1.52 0.276% * 0.6731% (0.68 0.02 0.02) = 0.002% HG LEU 74 - HN GLU- 45 14.66 +/- 1.19 0.066% * 0.6492% (0.65 0.02 0.02) = 0.001% QG2 VAL 73 - HN GLU- 45 14.39 +/- 0.92 0.065% * 0.5548% (0.56 0.02 0.02) = 0.000% QD1 LEU 17 - HN GLU- 45 17.44 +/- 1.58 0.027% * 0.9712% (0.98 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLU- 45 20.25 +/- 2.75 0.010% * 0.9777% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.26, 8.21, 118.40 ppm): 5 chemical-shift based assignments, quality = 0.262, support = 0.0124, residual support = 0.0124: HA1 GLY 58 - HN GLU- 45 7.43 +/- 0.60 70.901% * 16.6569% (0.42 0.02 0.02) = 62.225% kept HG2 GLU- 56 - HN GLU- 45 9.47 +/- 2.30 27.629% * 25.3335% (0.64 0.02 0.02) = 36.878% HB3 PRO 52 - HN GLU- 45 15.49 +/- 1.20 1.039% * 6.8583% (0.17 0.02 0.02) = 0.376% HB VAL 80 - HN GLU- 45 21.58 +/- 2.28 0.169% * 37.7931% (0.95 0.02 0.02) = 0.337% HG3 GLU- 75 - HN GLU- 45 19.14 +/- 1.40 0.262% * 13.3582% (0.34 0.02 0.02) = 0.184% Distance limit 5.50 A violated in 20 structures by 1.93 A, eliminated. Peak unassigned. Peak 752 (1.49, 8.21, 118.40 ppm): 7 chemical-shift based assignments, quality = 0.156, support = 0.454, residual support = 0.214: HG LEU 43 - HN GLU- 45 6.18 +/- 0.43 48.989% * 47.1634% (0.27 0.80 0.38) = 56.912% kept * HB3 LEU 67 - HN GLU- 45 6.35 +/- 0.85 43.436% * 39.7549% (0.25 0.75 0.39) = 42.535% QB ALA 70 - HN GLU- 45 10.28 +/- 2.03 3.811% * 3.4044% (0.79 0.02 0.02) = 0.320% HB2 LYS+ 72 - HN GLU- 45 10.94 +/- 1.10 1.604% * 2.9204% (0.68 0.02 0.02) = 0.115% HG3 LYS+ 72 - HN GLU- 45 11.05 +/- 1.47 1.878% * 2.4070% (0.56 0.02 0.02) = 0.111% HG LEU 74 - HN GLU- 45 14.66 +/- 1.19 0.278% * 0.9455% (0.22 0.02 0.02) = 0.006% HD3 LYS+ 108 - HN GLU- 45 31.59 +/- 4.36 0.004% * 3.4044% (0.79 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 18 structures by 0.68 A, eliminated. Peak unassigned. Peak 753 (7.79, 8.22, 118.40 ppm): 4 chemical-shift based assignments, quality = 0.938, support = 7.04, residual support = 28.4: * T HN THR 46 - HN GLU- 45 2.52 +/- 0.17 99.994% * 99.4465% (0.94 7.04 28.44) = 100.000% kept HN LYS+ 55 - HN GLU- 45 13.53 +/- 1.25 0.006% * 0.0874% (0.29 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 45 26.95 +/- 2.15 0.000% * 0.2831% (0.94 0.02 0.02) = 0.000% T HN ALA 93 - HN GLU- 45 28.33 +/- 1.63 0.000% * 0.1831% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 754 (7.90, 8.21, 118.40 ppm): 2 chemical-shift based assignments, quality = 0.711, support = 3.57, residual support = 12.5: * T HN LYS+ 44 - HN GLU- 45 2.37 +/- 0.24 100.000% * 99.5958% (0.71 3.57 12.47) = 100.000% kept HN LEU 90 - HN GLU- 45 31.81 +/- 2.09 0.000% * 0.4042% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 755 (2.02, 8.21, 118.40 ppm): 16 chemical-shift based assignments, quality = 0.91, support = 6.12, residual support = 31.0: * O HB3 GLU- 45 - HN GLU- 45 2.95 +/- 0.49 32.288% * 96.4352% (0.91 6.13 31.05) = 99.796% kept O HB2 GLU- 45 - HN GLU- 45 2.55 +/- 0.55 60.555% * 0.0674% (0.20 0.02 31.05) = 0.131% HB2 LYS+ 44 - HN GLU- 45 3.77 +/- 0.45 6.290% * 0.3407% (0.99 0.02 12.47) = 0.069% HB VAL 62 - HN GLU- 45 5.89 +/- 0.99 0.746% * 0.1401% (0.41 0.02 8.71) = 0.003% HB3 PRO 31 - HN GLU- 45 7.12 +/- 0.68 0.105% * 0.3407% (0.99 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 45 10.20 +/- 1.21 0.015% * 0.2728% (0.79 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 45 17.93 +/- 0.97 0.000% * 0.2474% (0.72 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 45 18.61 +/- 1.18 0.000% * 0.1522% (0.44 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 45 22.48 +/- 2.28 0.000% * 0.3339% (0.97 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 22.65 +/- 2.39 0.000% * 0.3223% (0.93 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 45 24.54 +/- 2.66 0.000% * 0.2204% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 45 25.31 +/- 3.14 0.000% * 0.2204% (0.64 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 45 28.70 +/- 4.03 0.000% * 0.2728% (0.79 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 45 25.34 +/- 1.31 0.000% * 0.1792% (0.52 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 45 28.05 +/- 1.57 0.000% * 0.3145% (0.91 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 45 25.64 +/- 1.76 0.000% * 0.1401% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 758 (8.21, 8.22, 118.42 ppm): 1 diagonal assignment: * HN GLU- 45 - HN GLU- 45 (0.95) kept Peak 759 (2.43, 8.22, 118.42 ppm): 3 chemical-shift based assignments, quality = 0.618, support = 3.36, residual support = 20.1: HG2 GLU- 45 - HN GLU- 45 3.59 +/- 0.84 54.692% * 59.6007% (0.96 5.20 31.05) = 64.682% kept * HG3 GLU- 45 - HN GLU- 45 3.72 +/- 0.62 44.245% * 40.2227% (0.77 4.38 31.05) = 35.314% HA1 GLY 58 - HN GLU- 45 7.43 +/- 0.60 1.063% * 0.1766% (0.74 0.02 0.02) = 0.004% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 761 (0.93, 8.22, 118.42 ppm): 12 chemical-shift based assignments, quality = 0.729, support = 2.19, residual support = 8.7: QG2 VAL 62 - HN GLU- 45 4.17 +/- 0.80 80.492% * 92.5607% (0.73 2.19 8.71) = 99.817% kept QG2 ILE 29 - HN GLU- 45 6.23 +/- 0.71 11.664% * 0.7581% (0.66 0.02 0.02) = 0.118% HG12 ILE 68 - HN GLU- 45 7.73 +/- 0.97 3.776% * 0.7581% (0.66 0.02 0.02) = 0.038% HG12 ILE 29 - HN GLU- 45 9.25 +/- 1.22 1.215% * 0.8837% (0.77 0.02 0.02) = 0.014% HG13 ILE 68 - HN GLU- 45 8.81 +/- 0.84 1.602% * 0.1933% (0.17 0.02 0.02) = 0.004% QG2 VAL 99 - HN GLU- 45 10.73 +/- 2.07 0.815% * 0.3764% (0.33 0.02 0.02) = 0.004% HG3 LYS+ 63 - HN GLU- 45 12.10 +/- 1.52 0.269% * 0.6248% (0.54 0.02 0.02) = 0.002% QG2 VAL 73 - HN GLU- 45 14.39 +/- 0.92 0.063% * 0.7581% (0.66 0.02 0.02) = 0.001% HG LEU 74 - HN GLU- 45 14.66 +/- 1.19 0.064% * 0.7217% (0.62 0.02 0.02) = 0.001% QD1 LEU 17 - HN GLU- 45 17.44 +/- 1.58 0.026% * 1.1011% (0.95 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLU- 45 20.25 +/- 2.75 0.010% * 1.0938% (0.95 0.02 0.02) = 0.000% QG2 VAL 87 - HN GLU- 45 23.29 +/- 2.37 0.004% * 0.1703% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.49, 8.22, 118.42 ppm): 7 chemical-shift based assignments, quality = 0.229, support = 0.478, residual support = 0.251: * HB3 LEU 67 - HN GLU- 45 6.35 +/- 0.85 43.436% * 59.1385% (0.36 0.75 0.39) = 63.757% kept HG LEU 43 - HN GLU- 45 6.18 +/- 0.43 48.989% * 29.3607% (0.17 0.80 0.38) = 35.700% QB ALA 70 - HN GLU- 45 10.28 +/- 2.03 3.811% * 3.8789% (0.88 0.02 0.02) = 0.367% HB2 LYS+ 72 - HN GLU- 45 10.94 +/- 1.10 1.604% * 2.2107% (0.50 0.02 0.02) = 0.088% HG3 LYS+ 72 - HN GLU- 45 11.05 +/- 1.47 1.878% * 1.7275% (0.39 0.02 0.02) = 0.081% HG LEU 74 - HN GLU- 45 14.66 +/- 1.19 0.278% * 0.9656% (0.22 0.02 0.02) = 0.007% HD3 LYS+ 108 - HN GLU- 45 31.59 +/- 4.36 0.004% * 2.7182% (0.62 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 15 structures by 0.91 A, eliminated. Peak unassigned. Peak 763 (4.22, 8.22, 118.42 ppm): 12 chemical-shift based assignments, quality = 0.862, support = 2.93, residual support = 9.21: * HA ALA 42 - HN GLU- 45 2.91 +/- 0.23 76.063% * 73.2765% (0.95 3.22 10.12) = 91.013% kept O HA LYS+ 44 - HN GLU- 45 3.58 +/- 0.06 22.972% * 23.9447% (0.18 5.48 12.47) = 8.982% HB3 SER 49 - HN GLU- 45 7.52 +/- 1.09 0.420% * 0.4589% (0.96 0.02 0.02) = 0.003% HA SER 49 - HN GLU- 45 7.34 +/- 0.94 0.414% * 0.3332% (0.69 0.02 0.02) = 0.002% HA PRO 59 - HN GLU- 45 9.91 +/- 1.81 0.100% * 0.1022% (0.21 0.02 0.02) = 0.000% HA GLU- 64 - HN GLU- 45 11.72 +/- 1.04 0.025% * 0.1144% (0.24 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 45 15.88 +/- 1.37 0.004% * 0.2968% (0.62 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 45 17.66 +/- 0.45 0.002% * 0.3507% (0.73 0.02 0.02) = 0.000% HA ASP- 82 - HN GLU- 45 20.01 +/- 3.54 0.002% * 0.2234% (0.47 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 45 25.91 +/- 3.55 0.000% * 0.4578% (0.95 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 45 27.54 +/- 4.24 0.000% * 0.3507% (0.73 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 45 29.14 +/- 4.29 0.000% * 0.0908% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 764 (2.02, 8.22, 118.42 ppm): 16 chemical-shift based assignments, quality = 0.934, support = 6.12, residual support = 31.0: * O HB3 GLU- 45 - HN GLU- 45 2.95 +/- 0.49 32.288% * 96.6914% (0.94 6.13 31.05) = 99.758% kept O HB2 GLU- 45 - HN GLU- 45 2.55 +/- 0.55 60.555% * 0.0894% (0.27 0.02 31.05) = 0.173% HB2 LYS+ 44 - HN GLU- 45 3.77 +/- 0.45 6.290% * 0.3153% (0.94 0.02 12.47) = 0.063% HB VAL 62 - HN GLU- 45 5.89 +/- 0.99 0.746% * 0.1693% (0.50 0.02 8.71) = 0.004% HB3 PRO 31 - HN GLU- 45 7.12 +/- 0.68 0.105% * 0.3153% (0.94 0.02 0.02) = 0.001% HG2 GLU- 64 - HN GLU- 45 10.20 +/- 1.21 0.015% * 0.2210% (0.66 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 45 17.93 +/- 0.97 0.000% * 0.1951% (0.58 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 45 18.61 +/- 1.18 0.000% * 0.1533% (0.46 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 45 22.48 +/- 2.28 0.000% * 0.2970% (0.88 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 45 22.65 +/- 2.39 0.000% * 0.2790% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 45 25.31 +/- 3.14 0.000% * 0.2458% (0.73 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 45 28.70 +/- 4.03 0.000% * 0.2885% (0.86 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 45 24.54 +/- 2.66 0.000% * 0.1693% (0.50 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 45 25.64 +/- 1.76 0.000% * 0.1693% (0.50 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 45 28.05 +/- 1.57 0.000% * 0.2687% (0.80 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 45 25.34 +/- 1.31 0.000% * 0.1323% (0.39 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 765 (2.25, 8.22, 118.42 ppm): 6 chemical-shift based assignments, quality = 0.239, support = 0.0118, residual support = 0.0118: HA1 GLY 58 - HN GLU- 45 7.43 +/- 0.60 70.888% * 14.4044% (0.40 0.02 0.02) = 59.233% kept HG2 GLU- 56 - HN GLU- 45 9.47 +/- 2.30 27.626% * 24.8091% (0.69 0.02 0.02) = 39.758% HB3 PRO 52 - HN GLU- 45 15.49 +/- 1.20 1.039% * 7.6064% (0.21 0.02 0.02) = 0.459% HB VAL 80 - HN GLU- 45 21.58 +/- 2.28 0.169% * 33.8629% (0.95 0.02 0.02) = 0.332% HG3 GLU- 75 - HN GLU- 45 19.14 +/- 1.40 0.262% * 14.0457% (0.39 0.02 0.02) = 0.213% HG3 MET 118 - HN GLU- 45 31.37 +/- 3.02 0.016% * 5.2715% (0.15 0.02 0.02) = 0.005% Distance limit 5.50 A violated in 20 structures by 1.93 A, eliminated. Peak unassigned. Peak 766 (4.14, 8.11, 118.45 ppm): 6 chemical-shift based assignments, quality = 0.943, support = 3.54, residual support = 18.1: * O HB2 SER 88 - HN SER 88 3.00 +/- 0.47 99.994% * 98.5043% (0.94 3.54 18.14) = 100.000% kept HA2 GLY 71 - HN SER 88 24.93 +/- 6.20 0.001% * 0.5136% (0.87 0.02 0.02) = 0.000% HB THR 106 - HN SER 88 20.00 +/- 3.37 0.005% * 0.1239% (0.21 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 88 26.58 +/- 2.21 0.000% * 0.2613% (0.44 0.02 0.02) = 0.000% HD2 PRO 59 - HN SER 88 34.72 +/- 2.80 0.000% * 0.4252% (0.72 0.02 0.02) = 0.000% HA ARG+ 53 - HN SER 88 37.27 +/- 4.28 0.000% * 0.1717% (0.29 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 767 (3.88, 8.11, 118.45 ppm): 11 chemical-shift based assignments, quality = 0.532, support = 2.73, residual support = 26.8: * O HA VAL 87 - HN SER 88 3.00 +/- 0.61 67.353% * 92.8851% (0.53 2.74 26.90) = 99.694% kept O HB3 SER 88 - HN SER 88 3.67 +/- 0.37 28.982% * 0.5376% (0.42 0.02 18.14) = 0.248% HD2 PRO 86 - HN SER 88 6.70 +/- 1.16 2.135% * 1.1753% (0.92 0.02 0.02) = 0.040% HB2 SER 85 - HN SER 88 8.10 +/- 1.60 0.563% * 1.0401% (0.82 0.02 0.02) = 0.009% HD2 PRO 116 - HN SER 88 8.59 +/- 1.81 0.345% * 1.1964% (0.94 0.02 0.02) = 0.007% HD3 PRO 86 - HN SER 88 7.52 +/- 1.04 0.619% * 0.1623% (0.13 0.02 0.02) = 0.002% HA VAL 125 - HN SER 88 23.29 +/- 4.33 0.001% * 1.1964% (0.94 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 88 22.21 +/- 2.48 0.001% * 0.2890% (0.23 0.02 0.02) = 0.000% HA LYS+ 44 - HN SER 88 26.58 +/- 2.21 0.000% * 0.8587% (0.68 0.02 0.02) = 0.000% HB2 SER 77 - HN SER 88 22.65 +/- 2.31 0.001% * 0.2100% (0.17 0.02 0.02) = 0.000% HA ILE 48 - HN SER 88 30.14 +/- 2.55 0.000% * 0.4491% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 768 (8.11, 8.11, 118.45 ppm): 1 diagonal assignment: * HN SER 88 - HN SER 88 (0.88) kept Peak 769 (7.79, 8.11, 118.45 ppm): 4 chemical-shift based assignments, quality = 0.935, support = 3.89, residual support = 26.9: * T HN VAL 87 - HN SER 88 3.07 +/- 0.94 99.236% * 98.9329% (0.93 3.89 26.90) = 99.997% kept HN ALA 93 - HN SER 88 8.93 +/- 1.68 0.764% * 0.3722% (0.68 0.02 0.02) = 0.003% HN THR 46 - HN SER 88 29.23 +/- 2.82 0.000% * 0.5025% (0.92 0.02 0.02) = 0.000% HN LYS+ 55 - HN SER 88 36.75 +/- 3.38 0.000% * 0.1924% (0.35 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 770 (4.78, 8.11, 118.45 ppm): 4 chemical-shift based assignments, quality = 0.798, support = 0.017, residual support = 0.017: HA PRO 116 - HN SER 88 7.03 +/- 1.33 84.175% * 32.7148% (0.94 0.02 0.02) = 84.781% kept HA ASP- 115 - HN SER 88 9.94 +/- 1.81 13.827% * 32.1383% (0.92 0.02 0.02) = 13.681% HA LYS+ 113 - HN SER 88 14.16 +/- 1.47 1.626% * 29.4048% (0.85 0.02 0.02) = 1.472% HA VAL 40 - HN SER 88 25.73 +/- 3.85 0.372% * 5.7421% (0.17 0.02 0.02) = 0.066% Reference assignment not found: HA ASN 89 - HN SER 88 Distance limit 5.50 A violated in 17 structures by 1.57 A, eliminated. Peak unassigned. Peak 771 (4.39, 8.11, 118.45 ppm): 11 chemical-shift based assignments, quality = 0.943, support = 4.07, residual support = 18.1: * O HA SER 88 - HN SER 88 2.53 +/- 0.29 99.949% * 97.7080% (0.94 4.07 18.14) = 100.000% kept HA THR 95 - HN SER 88 13.19 +/- 1.97 0.011% * 0.4634% (0.91 0.02 0.02) = 0.000% HA CYS 121 - HN SER 88 14.89 +/- 3.17 0.039% * 0.0841% (0.17 0.02 0.02) = 0.000% HA ALA 37 - HN SER 88 28.94 +/- 6.33 0.001% * 0.2718% (0.53 0.02 0.02) = 0.000% HA THR 38 - HN SER 88 29.00 +/- 5.39 0.000% * 0.1802% (0.35 0.02 0.02) = 0.000% HA THR 24 - HN SER 88 28.98 +/- 4.43 0.000% * 0.1974% (0.39 0.02 0.02) = 0.000% HA LYS+ 66 - HN SER 88 25.59 +/- 2.65 0.000% * 0.0950% (0.19 0.02 0.02) = 0.000% HA TRP 51 - HN SER 88 34.13 +/- 3.43 0.000% * 0.4011% (0.79 0.02 0.02) = 0.000% HA2 GLY 26 - HN SER 88 29.28 +/- 3.32 0.000% * 0.0741% (0.15 0.02 0.02) = 0.000% HA ASN 57 - HN SER 88 35.62 +/- 2.51 0.000% * 0.2912% (0.57 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 88 35.89 +/- 3.01 0.000% * 0.2337% (0.46 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 772 (4.90, 8.11, 118.45 ppm): Eliminated by volume filter. No tentative assignment possible. 5 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA GLN 102 - HN SER 88 20.67 +/- 3.07 20.028% * 27.7746% (0.65 0.02 0.02) = 30.775% HA ALA 33 - HN SER 88 22.08 +/- 4.62 15.354% * 27.7746% (0.65 0.02 0.02) = 23.593% HA HIS+ 98 - HN SER 88 19.88 +/- 1.88 18.042% * 21.2734% (0.50 0.02 0.02) = 21.234% HA ILE 19 - HN SER 88 17.59 +/- 1.49 37.056% * 8.0019% (0.19 0.02 0.02) = 16.405% HA SER 69 - HN SER 88 22.25 +/- 3.33 9.521% * 15.1754% (0.35 0.02 0.02) = 7.993% Reference assignment not found: HA ASN 89 - HN SER 88 Peak unassigned. Peak 773 (0.91, 8.11, 118.45 ppm): 13 chemical-shift based assignments, quality = 0.871, support = 4.38, residual support = 26.9: * QG2 VAL 87 - HN SER 88 3.18 +/- 0.83 96.112% * 96.9245% (0.87 4.38 26.90) = 99.994% kept QG1 VAL 122 - HN SER 88 14.20 +/- 3.57 2.652% * 0.1333% (0.26 0.02 0.02) = 0.004% QD1 LEU 17 - HN SER 88 7.98 +/- 1.11 0.936% * 0.1333% (0.26 0.02 0.02) = 0.001% QG1 VAL 80 - HN SER 88 12.05 +/- 2.03 0.128% * 0.1972% (0.39 0.02 0.02) = 0.000% QG2 VAL 105 - HN SER 88 15.29 +/- 2.40 0.036% * 0.3840% (0.76 0.02 0.02) = 0.000% QG1 VAL 105 - HN SER 88 13.93 +/- 2.36 0.113% * 0.1196% (0.24 0.02 0.02) = 0.000% QG2 VAL 125 - HN SER 88 19.59 +/- 3.89 0.013% * 0.0740% (0.15 0.02 0.02) = 0.000% QG2 VAL 73 - HN SER 88 21.18 +/- 2.73 0.002% * 0.3840% (0.76 0.02 0.02) = 0.000% HG13 ILE 68 - HN SER 88 21.68 +/- 2.30 0.002% * 0.4536% (0.89 0.02 0.02) = 0.000% QD1 LEU 67 - HN SER 88 22.24 +/- 1.93 0.002% * 0.4301% (0.85 0.02 0.02) = 0.000% QG1 VAL 47 - HN SER 88 21.82 +/- 2.00 0.002% * 0.4006% (0.79 0.02 0.02) = 0.000% HG LEU 74 - HN SER 88 21.99 +/- 1.90 0.002% * 0.2819% (0.55 0.02 0.02) = 0.000% QG2 VAL 47 - HN SER 88 22.40 +/- 2.05 0.002% * 0.0840% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 774 (7.90, 7.90, 118.11 ppm): 1 diagonal assignment: * HN LYS+ 44 - HN LYS+ 44 (0.78) kept Peak 775 (0.76, 7.90, 118.11 ppm): 5 chemical-shift based assignments, quality = 0.904, support = 2.87, residual support = 14.1: * HG3 LYS+ 44 - HN LYS+ 44 4.12 +/- 0.32 85.190% * 98.8626% (0.90 2.87 14.14) = 99.979% kept QD1 ILE 68 - HN LYS+ 44 5.76 +/- 0.54 13.654% * 0.1064% (0.14 0.02 1.56) = 0.017% HG3 LYS+ 66 - HN LYS+ 44 9.48 +/- 1.57 0.957% * 0.2834% (0.37 0.02 0.02) = 0.003% HG12 ILE 100 - HN LYS+ 44 14.28 +/- 1.71 0.077% * 0.5980% (0.78 0.02 0.02) = 0.001% HG LEU 74 - HN LYS+ 44 12.76 +/- 0.95 0.121% * 0.1496% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.26, 7.90, 118.11 ppm): 4 chemical-shift based assignments, quality = 0.295, support = 0.0149, residual support = 0.0149: HA1 GLY 58 - HN LYS+ 44 9.05 +/- 0.55 71.483% * 25.3131% (0.40 0.02 0.02) = 74.553% kept HG2 GLU- 56 - HN LYS+ 44 11.42 +/- 2.13 25.662% * 21.6649% (0.34 0.02 0.02) = 22.907% HB VAL 80 - HN LYS+ 44 19.77 +/- 2.35 1.029% * 44.1152% (0.69 0.02 0.02) = 1.870% HG3 GLU- 75 - HN LYS+ 44 17.23 +/- 1.34 1.827% * 8.9067% (0.14 0.02 0.02) = 0.670% Distance limit 5.50 A violated in 20 structures by 3.55 A, eliminated. Peak unassigned. Peak 777 (3.52, 7.90, 118.11 ppm): 3 chemical-shift based assignments, quality = 0.229, support = 0.0109, residual support = 0.25: HA ILE 48 - HN LYS+ 44 8.70 +/- 0.49 45.786% * 39.4955% (0.42 0.02 0.46) = 54.709% kept HB3 SER 69 - HN LYS+ 44 10.21 +/- 1.31 20.756% * 41.5157% (0.44 0.02 0.02) = 26.070% HA1 GLY 30 - HN LYS+ 44 9.20 +/- 0.60 33.458% * 18.9888% (0.20 0.02 0.02) = 19.221% Distance limit 5.50 A violated in 20 structures by 3.20 A, eliminated. Peak unassigned. Peak 778 (2.08, 7.90, 118.11 ppm): 12 chemical-shift based assignments, quality = 0.855, support = 3.26, residual support = 5.74: * HB2 LEU 43 - HN LYS+ 44 2.85 +/- 0.30 82.248% * 95.5443% (0.85 3.26 5.74) = 99.965% kept HB3 LEU 43 - HN LYS+ 44 3.71 +/- 0.25 17.456% * 0.1547% (0.23 0.02 5.74) = 0.034% HB VAL 65 - HN LYS+ 44 9.75 +/- 1.33 0.121% * 0.4012% (0.58 0.02 0.02) = 0.001% HA1 GLY 58 - HN LYS+ 44 9.05 +/- 0.55 0.109% * 0.1055% (0.15 0.02 0.02) = 0.000% HG3 GLU- 56 - HN LYS+ 44 10.98 +/- 1.72 0.059% * 0.1381% (0.20 0.02 0.02) = 0.000% HB3 GLU- 75 - HN LYS+ 44 16.71 +/- 0.94 0.002% * 0.6109% (0.89 0.02 0.02) = 0.000% HG3 ARG+ 53 - HN LYS+ 44 17.31 +/- 2.25 0.003% * 0.3019% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN LYS+ 44 24.32 +/- 4.04 0.001% * 0.6189% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN LYS+ 44 23.77 +/- 3.76 0.000% * 0.6080% (0.89 0.02 0.02) = 0.000% HB VAL 87 - HN LYS+ 44 26.24 +/- 2.71 0.000% * 0.4260% (0.62 0.02 0.02) = 0.000% HB VAL 125 - HN LYS+ 44 30.26 +/- 4.15 0.000% * 0.5725% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN LYS+ 44 28.50 +/- 2.58 0.000% * 0.5181% (0.75 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 779 (8.20, 7.90, 118.11 ppm): 6 chemical-shift based assignments, quality = 0.621, support = 3.57, residual support = 12.5: * T HN GLU- 45 - HN LYS+ 44 2.37 +/- 0.24 99.984% * 97.0842% (0.62 3.57 12.47) = 100.000% kept HN ALA 33 - HN LYS+ 44 10.81 +/- 0.64 0.015% * 0.7640% (0.87 0.02 0.02) = 0.000% HN VAL 105 - HN LYS+ 44 21.39 +/- 1.87 0.000% * 0.3549% (0.41 0.02 0.02) = 0.000% HN VAL 94 - HN LYS+ 44 22.99 +/- 1.25 0.000% * 0.3255% (0.37 0.02 0.02) = 0.000% HN LYS+ 117 - HN LYS+ 44 28.14 +/- 1.45 0.000% * 0.7847% (0.90 0.02 0.02) = 0.000% HN ASN 119 - HN LYS+ 44 28.88 +/- 1.68 0.000% * 0.6867% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 780 (1.48, 7.90, 118.11 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 0.885, residual support = 0.855: HB3 LEU 67 - HN LYS+ 44 4.60 +/- 0.54 90.881% * 91.6917% (0.50 0.89 0.86) = 99.751% kept QB ALA 70 - HN LYS+ 44 8.56 +/- 1.90 4.312% * 3.6425% (0.88 0.02 0.02) = 0.188% HB2 LYS+ 72 - HN LYS+ 44 9.19 +/- 0.98 2.131% * 1.2453% (0.30 0.02 0.02) = 0.032% HG3 LYS+ 72 - HN LYS+ 44 9.52 +/- 1.37 2.391% * 0.9103% (0.22 0.02 0.02) = 0.026% HG LEU 74 - HN LYS+ 44 12.76 +/- 0.95 0.282% * 0.8735% (0.21 0.02 0.02) = 0.003% HD3 LYS+ 108 - HN LYS+ 44 29.66 +/- 4.23 0.002% * 1.6367% (0.40 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 781 (0.91, 7.90, 118.11 ppm): Eliminated by volume filter. No tentative assignment possible. 14 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: QG1 VAL 47 - HN LYS+ 44 5.49 +/- 1.03 26.911% * 11.4864% (0.81 0.02 2.49) = 37.294% QD1 LEU 67 - HN LYS+ 44 5.71 +/- 0.78 23.574% * 12.1157% (0.85 0.02 0.86) = 34.459% HG13 ILE 68 - HN LYS+ 44 6.71 +/- 0.86 9.811% * 12.5542% (0.89 0.02 1.56) = 14.861% QG2 VAL 47 - HN LYS+ 44 5.47 +/- 1.26 32.182% * 2.8515% (0.20 0.02 2.49) = 11.072% QG1 VAL 40 - HN LYS+ 44 6.67 +/- 0.42 7.061% * 2.2430% (0.16 0.02 0.02) = 1.911% QG2 VAL 73 - HN LYS+ 44 13.01 +/- 0.76 0.131% * 9.3004% (0.66 0.02 0.02) = 0.148% HG LEU 74 - HN LYS+ 44 12.76 +/- 0.95 0.150% * 7.4548% (0.53 0.02 0.02) = 0.135% QG1 VAL 80 - HN LYS+ 44 16.49 +/- 2.26 0.058% * 6.2342% (0.44 0.02 0.02) = 0.044% QG2 VAL 105 - HN LYS+ 44 19.18 +/- 2.69 0.020% * 11.1098% (0.78 0.02 0.02) = 0.027% QG2 VAL 87 - HN LYS+ 44 21.75 +/- 2.41 0.013% * 12.3604% (0.87 0.02 0.02) = 0.020% QD1 LEU 17 - HN LYS+ 44 15.82 +/- 1.64 0.048% * 2.8515% (0.20 0.02 0.02) = 0.017% QG1 VAL 105 - HN LYS+ 44 18.49 +/- 2.71 0.026% * 2.5346% (0.18 0.02 0.02) = 0.008% QG1 VAL 122 - HN LYS+ 44 20.64 +/- 2.06 0.010% * 4.3688% (0.31 0.02 0.02) = 0.005% QG2 VAL 125 - HN LYS+ 44 25.27 +/- 3.90 0.003% * 2.5346% (0.18 0.02 0.02) = 0.001% Peak unassigned. Peak 782 (1.80, 7.90, 118.11 ppm): 13 chemical-shift based assignments, quality = 0.871, support = 2.29, residual support = 14.1: * O HB3 LYS+ 44 - HN LYS+ 44 2.92 +/- 0.62 89.657% * 92.9055% (0.87 2.29 14.14) = 99.917% kept HG2 PRO 31 - HN LYS+ 44 4.66 +/- 0.65 10.236% * 0.6718% (0.72 0.02 0.31) = 0.082% HB3 LYS+ 63 - HN LYS+ 44 11.56 +/- 0.83 0.032% * 0.7745% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 44 10.55 +/- 1.37 0.064% * 0.3761% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 53 - HN LYS+ 44 15.96 +/- 1.36 0.005% * 0.2862% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN LYS+ 44 19.60 +/- 1.36 0.002% * 0.8371% (0.90 0.02 0.02) = 0.000% HB3 GLU- 18 - HN LYS+ 44 17.23 +/- 0.56 0.003% * 0.2862% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN LYS+ 44 27.61 +/- 4.12 0.000% * 0.8390% (0.90 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 44 26.77 +/- 4.54 0.001% * 0.4750% (0.51 0.02 0.02) = 0.000% HB3 PRO 116 - HN LYS+ 44 27.33 +/- 1.50 0.000% * 0.6412% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN LYS+ 44 29.83 +/- 1.93 0.000% * 0.8371% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN LYS+ 44 29.91 +/- 2.03 0.000% * 0.8371% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 44 31.72 +/- 1.76 0.000% * 0.2333% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 783 (3.78, 7.90, 118.11 ppm): 4 chemical-shift based assignments, quality = 0.244, support = 5.05, residual support = 14.1: * O HA LYS+ 44 - HN LYS+ 44 2.87 +/- 0.06 99.852% * 97.7985% (0.24 5.05 14.14) = 99.998% kept HA ILE 48 - HN LYS+ 44 8.70 +/- 0.49 0.142% * 1.1623% (0.73 0.02 0.46) = 0.002% HB3 SER 27 - HN LYS+ 44 14.92 +/- 0.92 0.006% * 0.7552% (0.48 0.02 0.02) = 0.000% HD3 PRO 112 - HN LYS+ 44 21.42 +/- 1.93 0.001% * 0.2840% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 784 (8.82, 8.83, 118.01 ppm): 1 diagonal assignment: * HN LYS+ 60 - HN LYS+ 60 (0.89) kept Peak 785 (4.26, 8.83, 118.01 ppm): 15 chemical-shift based assignments, quality = 0.603, support = 2.72, residual support = 16.6: * O HA PRO 59 - HN LYS+ 60 3.07 +/- 0.44 85.003% * 90.6955% (0.60 2.73 16.59) = 99.853% kept HD3 PRO 59 - HN LYS+ 60 4.86 +/- 0.77 14.426% * 0.7535% (0.68 0.02 16.59) = 0.141% HA GLU- 56 - HN LYS+ 60 8.94 +/- 1.33 0.365% * 1.0586% (0.96 0.02 0.02) = 0.005% HA VAL 65 - HN LYS+ 60 12.08 +/- 1.05 0.036% * 0.8383% (0.76 0.02 0.02) = 0.000% HA SER 49 - HN LYS+ 60 10.24 +/- 1.46 0.108% * 0.1692% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN LYS+ 60 13.73 +/- 1.70 0.022% * 0.7535% (0.68 0.02 0.02) = 0.000% HA GLU- 54 - HN LYS+ 60 12.91 +/- 2.16 0.038% * 0.2171% (0.20 0.02 0.02) = 0.000% HA GLU- 75 - HN LYS+ 60 23.30 +/- 3.41 0.001% * 1.0872% (0.99 0.02 0.02) = 0.000% HA ARG+ 84 - HN LYS+ 60 27.50 +/- 2.54 0.000% * 0.8783% (0.80 0.02 0.02) = 0.000% HA SER 85 - HN LYS+ 60 29.78 +/- 2.37 0.000% * 0.7535% (0.68 0.02 0.02) = 0.000% HA LYS+ 108 - HN LYS+ 60 34.70 +/- 6.30 0.000% * 0.7096% (0.64 0.02 0.02) = 0.000% HA2 GLY 114 - HN LYS+ 60 31.33 +/- 2.40 0.000% * 0.9837% (0.89 0.02 0.02) = 0.000% HA THR 106 - HN LYS+ 60 31.67 +/- 5.86 0.000% * 0.2442% (0.22 0.02 0.02) = 0.000% HA GLU- 18 - HN LYS+ 60 25.59 +/- 1.80 0.000% * 0.1484% (0.13 0.02 0.02) = 0.000% HA ALA 91 - HN LYS+ 60 38.89 +/- 2.65 0.000% * 0.7096% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 786 (7.43, 8.83, 118.01 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 4.22, residual support = 11.3: * T HN THR 61 - HN LYS+ 60 2.85 +/- 0.37 99.740% * 99.9030% (0.96 4.22 11.34) = 100.000% kept HN GLU- 64 - HN LYS+ 60 8.52 +/- 1.36 0.260% * 0.0970% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 787 (1.84, 8.83, 118.01 ppm): 9 chemical-shift based assignments, quality = 0.941, support = 4.77, residual support = 16.6: * O HB2 PRO 59 - HN LYS+ 60 2.26 +/- 0.52 90.666% * 97.6921% (0.94 4.77 16.59) = 99.954% kept O HB3 PRO 59 - HN LYS+ 60 3.44 +/- 0.33 9.313% * 0.4326% (1.00 0.02 16.59) = 0.045% HB2 LYS+ 66 - HN LYS+ 60 13.78 +/- 2.12 0.018% * 0.4175% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 72 - HN LYS+ 60 17.75 +/- 2.29 0.001% * 0.2798% (0.64 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN LYS+ 60 17.42 +/- 2.96 0.001% * 0.1476% (0.34 0.02 0.02) = 0.000% HB2 PRO 104 - HN LYS+ 60 28.77 +/- 3.81 0.000% * 0.2624% (0.60 0.02 0.02) = 0.000% HG3 PRO 112 - HN LYS+ 60 29.80 +/- 3.48 0.000% * 0.4326% (1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HN LYS+ 60 34.40 +/- 6.38 0.000% * 0.1079% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN LYS+ 60 40.41 +/- 2.94 0.000% * 0.2276% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 788 (1.42, 8.83, 118.01 ppm): 11 chemical-shift based assignments, quality = 0.484, support = 4.17, residual support = 20.4: * O HB3 LYS+ 60 - HN LYS+ 60 2.95 +/- 0.53 99.558% * 93.4767% (0.48 4.17 20.44) = 99.996% kept HD3 LYS+ 44 - HN LYS+ 60 10.77 +/- 1.83 0.138% * 0.9018% (0.98 0.02 0.02) = 0.001% QB ALA 42 - HN LYS+ 60 11.38 +/- 2.68 0.149% * 0.7367% (0.80 0.02 0.02) = 0.001% HG3 LYS+ 55 - HN LYS+ 60 11.92 +/- 2.18 0.137% * 0.6680% (0.72 0.02 0.02) = 0.001% QG2 THR 38 - HN LYS+ 60 15.55 +/- 2.24 0.010% * 0.7980% (0.86 0.02 0.02) = 0.000% QB ALA 37 - HN LYS+ 60 19.58 +/- 2.80 0.003% * 0.7980% (0.86 0.02 0.02) = 0.000% HG LEU 74 - HN LYS+ 60 20.35 +/- 2.46 0.002% * 0.3538% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN LYS+ 60 20.07 +/- 2.18 0.002% * 0.2839% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN LYS+ 60 29.29 +/- 2.73 0.000% * 0.7031% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN LYS+ 60 36.07 +/- 6.56 0.000% * 0.9018% (0.98 0.02 0.02) = 0.000% HG LEU 90 - HN LYS+ 60 39.87 +/- 3.88 0.000% * 0.3782% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.37, 8.83, 118.01 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 4.23, residual support = 20.4: * O HA LYS+ 60 - HN LYS+ 60 2.68 +/- 0.22 97.764% * 97.0480% (1.00 4.23 20.44) = 99.990% kept HA ASN 57 - HN LYS+ 60 8.03 +/- 1.61 2.173% * 0.4495% (0.98 0.02 0.02) = 0.010% HA2 GLY 26 - HN LYS+ 60 12.56 +/- 2.32 0.028% * 0.3505% (0.76 0.02 0.02) = 0.000% HA1 GLY 26 - HN LYS+ 60 12.52 +/- 2.16 0.026% * 0.1885% (0.41 0.02 0.02) = 0.000% HA TRP 51 - HN LYS+ 60 14.22 +/- 1.81 0.007% * 0.3831% (0.83 0.02 0.02) = 0.000% HA THR 38 - HN LYS+ 60 19.52 +/- 3.23 0.001% * 0.4495% (0.98 0.02 0.02) = 0.000% HA ALA 37 - HN LYS+ 60 22.92 +/- 3.02 0.000% * 0.4545% (0.99 0.02 0.02) = 0.000% HA THR 95 - HN LYS+ 60 28.17 +/- 2.54 0.000% * 0.1564% (0.34 0.02 0.02) = 0.000% HA LYS+ 117 - HN LYS+ 60 38.65 +/- 3.41 0.000% * 0.2967% (0.64 0.02 0.02) = 0.000% HA SER 88 - HN LYS+ 60 37.96 +/- 3.36 0.000% * 0.2232% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.57, 8.83, 118.01 ppm): 8 chemical-shift based assignments, quality = 0.959, support = 4.29, residual support = 20.4: * HD3 LYS+ 60 - HN LYS+ 60 2.81 +/- 0.67 73.280% * 97.6547% (0.96 4.30 20.44) = 99.828% kept HG3 LYS+ 60 - HN LYS+ 60 3.50 +/- 0.64 25.877% * 0.4706% (1.00 0.02 20.44) = 0.170% QG2 THR 24 - HN LYS+ 60 10.79 +/- 3.21 0.825% * 0.1766% (0.37 0.02 0.02) = 0.002% HG13 ILE 29 - HN LYS+ 60 13.81 +/- 2.42 0.017% * 0.2291% (0.48 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 60 22.44 +/- 1.49 0.000% * 0.4695% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN LYS+ 60 22.43 +/- 1.41 0.000% * 0.2476% (0.52 0.02 0.02) = 0.000% HG LEU 17 - HN LYS+ 60 27.58 +/- 2.13 0.000% * 0.4664% (0.99 0.02 0.02) = 0.000% HB3 LEU 90 - HN LYS+ 60 38.79 +/- 3.14 0.000% * 0.2854% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.70, 8.83, 118.01 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 2.73, residual support = 16.6: * HG2 PRO 59 - HN LYS+ 60 4.17 +/- 0.72 92.778% * 96.3900% (1.00 2.73 16.59) = 99.970% kept QG2 ILE 48 - HN LYS+ 60 7.96 +/- 1.21 4.208% * 0.5403% (0.76 0.02 0.02) = 0.025% QG1 VAL 62 - HN LYS+ 60 7.94 +/- 0.41 2.604% * 0.1091% (0.15 0.02 0.02) = 0.003% HG LEU 67 - HN LYS+ 60 15.17 +/- 2.23 0.084% * 0.7054% (0.99 0.02 0.02) = 0.001% QG2 ILE 101 - HN LYS+ 60 19.11 +/- 3.04 0.056% * 0.6132% (0.86 0.02 0.02) = 0.000% QG2 VAL 40 - HN LYS+ 60 14.24 +/- 1.95 0.133% * 0.2182% (0.31 0.02 0.02) = 0.000% QD1 ILE 19 - HN LYS+ 60 16.22 +/- 1.17 0.041% * 0.4856% (0.68 0.02 0.02) = 0.000% QD1 ILE 68 - HN LYS+ 60 14.54 +/- 1.29 0.081% * 0.1091% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 60 20.46 +/- 1.61 0.010% * 0.4003% (0.56 0.02 0.02) = 0.000% QG2 VAL 94 - HN LYS+ 60 24.81 +/- 2.25 0.003% * 0.4288% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 794 (7.60, 7.61, 117.98 ppm): 1 diagonal assignment: * HN ASP- 25 - HN ASP- 25 (0.96) kept Peak 795 (8.11, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 2.77, residual support = 7.77: * T HN GLY 26 - HN ASP- 25 2.41 +/- 0.23 100.000% * 98.7272% (0.86 2.77 7.77) = 100.000% kept HN SER 88 - HN ASP- 25 30.63 +/- 3.82 0.000% * 0.8068% (0.98 0.02 0.02) = 0.000% HN VAL 122 - HN ASP- 25 30.34 +/- 3.20 0.000% * 0.4660% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 796 (2.62, 7.61, 117.98 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 3.28, residual support = 24.3: * O HB2 ASP- 25 - HN ASP- 25 2.43 +/- 0.33 99.815% * 98.0375% (1.00 3.28 24.35) = 99.999% kept HA1 GLY 58 - HN ASP- 25 7.79 +/- 1.02 0.181% * 0.5945% (0.99 0.02 0.02) = 0.001% HE2 LYS+ 20 - HN ASP- 25 14.69 +/- 1.38 0.003% * 0.5960% (0.99 0.02 0.02) = 0.000% HB3 ASP- 82 - HN ASP- 25 21.31 +/- 5.21 0.001% * 0.2038% (0.34 0.02 0.02) = 0.000% HB2 PHE 34 - HN ASP- 25 23.40 +/- 0.74 0.000% * 0.2678% (0.45 0.02 0.02) = 0.000% HB3 ASP- 36 - HN ASP- 25 26.99 +/- 1.41 0.000% * 0.3004% (0.50 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 797 (9.35, 7.61, 117.98 ppm): 1 chemical-shift based assignment, quality = 0.76, support = 4.3, residual support = 10.9: * HN THR 24 - HN ASP- 25 2.52 +/- 0.16 100.000% *100.0000% (0.76 4.30 10.86) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.60, 7.61, 117.98 ppm): 2 chemical-shift based assignments, quality = 0.863, support = 3.88, residual support = 24.3: * O HA ASP- 25 - HN ASP- 25 2.90 +/- 0.02 99.999% * 99.8679% (0.86 3.88 24.35) = 100.000% kept HA LYS+ 72 - HN ASP- 25 21.08 +/- 1.47 0.001% * 0.1321% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 799 (3.09, 7.61, 117.98 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 3.28, residual support = 24.3: * O HB3 ASP- 25 - HN ASP- 25 3.37 +/- 0.26 98.899% * 99.2181% (1.00 3.28 24.35) = 99.997% kept HA1 GLY 58 - HN ASP- 25 7.79 +/- 1.02 1.030% * 0.1985% (0.33 0.02 0.02) = 0.002% HA VAL 47 - HN ASP- 25 11.65 +/- 0.72 0.071% * 0.5834% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 800 (4.40, 7.61, 117.98 ppm): 10 chemical-shift based assignments, quality = 0.76, support = 3.03, residual support = 10.9: * O HA THR 24 - HN ASP- 25 3.55 +/- 0.07 97.867% * 96.6143% (0.76 3.03 10.86) = 99.995% kept HA ASN 57 - HN ASP- 25 8.74 +/- 1.85 1.512% * 0.2316% (0.28 0.02 0.02) = 0.004% HA LYS+ 60 - HN ASP- 25 12.28 +/- 3.32 0.418% * 0.1649% (0.20 0.02 0.02) = 0.001% HA TRP 51 - HN ASP- 25 11.07 +/- 1.34 0.143% * 0.4055% (0.48 0.02 0.02) = 0.001% HA LYS+ 66 - HN ASP- 25 12.84 +/- 1.31 0.057% * 0.4055% (0.48 0.02 0.02) = 0.000% HA THR 95 - HN ASP- 25 23.96 +/- 1.51 0.001% * 0.7881% (0.94 0.02 0.02) = 0.000% HA SER 88 - HN ASP- 25 32.05 +/- 3.89 0.000% * 0.6959% (0.83 0.02 0.02) = 0.000% HA THR 38 - HN ASP- 25 22.60 +/- 0.71 0.002% * 0.1128% (0.13 0.02 0.02) = 0.000% HA ALA 37 - HN ASP- 25 26.25 +/- 0.51 0.001% * 0.2077% (0.25 0.02 0.02) = 0.000% HA CYS 121 - HN ASP- 25 30.54 +/- 2.88 0.000% * 0.3735% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 801 (1.73, 7.61, 117.98 ppm): 2 chemical-shift based assignments, quality = 0.926, support = 0.0193, residual support = 0.0193: HB ILE 48 - HN ASP- 25 6.99 +/- 0.62 95.994% * 52.6641% (0.96 0.02 0.02) = 96.385% kept HB3 GLU- 50 - HN ASP- 25 12.26 +/- 1.21 4.006% * 47.3359% (0.86 0.02 0.02) = 3.615% Distance limit 5.50 A violated in 20 structures by 1.49 A, eliminated. Peak unassigned. Peak 802 (1.92, 7.61, 117.98 ppm): 15 chemical-shift based assignments, quality = 0.991, support = 1.56, residual support = 1.56: * HB2 LEU 23 - HN ASP- 25 3.87 +/- 0.88 85.655% * 90.5835% (0.99 1.56 1.56) = 99.832% kept HB3 GLU- 56 - HN ASP- 25 9.70 +/- 2.66 3.582% * 1.1627% (1.00 0.02 0.02) = 0.054% HB3 GLU- 54 - HN ASP- 25 7.70 +/- 2.34 4.693% * 0.8443% (0.72 0.02 0.02) = 0.051% HD3 LYS+ 63 - HN ASP- 25 12.27 +/- 3.01 3.174% * 1.0733% (0.92 0.02 0.02) = 0.044% HB ILE 29 - HN ASP- 25 8.97 +/- 0.81 1.157% * 1.0085% (0.86 0.02 0.02) = 0.015% HB3 LYS+ 55 - HN ASP- 25 10.43 +/- 2.19 1.636% * 0.2036% (0.17 0.02 0.02) = 0.004% HG3 PRO 31 - HN ASP- 25 13.56 +/- 0.47 0.076% * 0.1794% (0.15 0.02 0.02) = 0.000% HB3 GLN 102 - HN ASP- 25 23.82 +/- 3.89 0.007% * 0.8885% (0.76 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASP- 25 25.26 +/- 3.47 0.004% * 0.6117% (0.52 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ASP- 25 23.17 +/- 2.61 0.005% * 0.3588% (0.31 0.02 0.02) = 0.000% HG2 GLU- 18 - HN ASP- 25 20.14 +/- 1.69 0.009% * 0.2036% (0.17 0.02 0.02) = 0.000% HB3 PRO 35 - HN ASP- 25 28.53 +/- 0.66 0.001% * 1.1220% (0.96 0.02 0.02) = 0.000% HB2 PRO 116 - HN ASP- 25 29.91 +/- 2.46 0.001% * 0.7052% (0.60 0.02 0.02) = 0.000% HB3 MET 118 - HN ASP- 25 33.11 +/- 2.96 0.000% * 0.6582% (0.56 0.02 0.02) = 0.000% HB3 CYS 123 - HN ASP- 25 34.97 +/- 4.03 0.000% * 0.3966% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 803 (1.55, 7.61, 117.98 ppm): 10 chemical-shift based assignments, quality = 0.973, support = 4.67, residual support = 10.8: * QG2 THR 24 - HN ASP- 25 3.12 +/- 0.74 65.428% * 97.9651% (0.98 4.68 10.86) = 99.793% kept HB3 LEU 23 - HN ASP- 25 3.93 +/- 0.87 32.859% * 0.3942% (0.92 0.02 1.56) = 0.202% HG13 ILE 29 - HN ASP- 25 7.56 +/- 0.90 0.550% * 0.3942% (0.92 0.02 0.02) = 0.003% HG3 LYS+ 60 - HN ASP- 25 12.92 +/- 4.51 0.874% * 0.1187% (0.28 0.02 0.02) = 0.002% HD3 LYS+ 60 - HN ASP- 25 12.80 +/- 3.93 0.283% * 0.1756% (0.41 0.02 0.02) = 0.001% QG2 VAL 80 - HN ASP- 25 20.77 +/- 4.02 0.002% * 0.2590% (0.60 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 25 18.34 +/- 0.54 0.002% * 0.1318% (0.31 0.02 0.02) = 0.000% HG LEU 74 - HN ASP- 25 19.05 +/- 1.71 0.002% * 0.0589% (0.14 0.02 0.02) = 0.000% HG LEU 17 - HN ASP- 25 22.60 +/- 1.41 0.001% * 0.1457% (0.34 0.02 0.02) = 0.000% HB3 LEU 90 - HN ASP- 25 33.11 +/- 2.93 0.000% * 0.3567% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 804 (8.58, 8.59, 117.77 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (0.91) kept Peak 805 (4.00, 8.59, 117.77 ppm): 6 chemical-shift based assignments, quality = 0.988, support = 2.28, residual support = 7.56: * O HB THR 39 - HN THR 39 2.83 +/- 0.55 87.958% * 96.8414% (0.99 2.28 7.56) = 99.959% kept HB THR 38 - HN THR 39 4.17 +/- 0.16 11.980% * 0.2893% (0.34 0.02 13.91) = 0.041% HA LYS+ 44 - HN THR 39 10.24 +/- 0.24 0.060% * 0.8439% (0.98 0.02 0.02) = 0.001% HB THR 95 - HN THR 39 20.73 +/- 2.45 0.002% * 0.6159% (0.72 0.02 0.02) = 0.000% HB3 SER 77 - HN THR 39 24.04 +/- 3.24 0.000% * 0.7935% (0.93 0.02 0.02) = 0.000% HA1 GLY 92 - HN THR 39 29.68 +/- 3.13 0.000% * 0.6159% (0.72 0.02 0.02) = 0.000% Distance limit 5.35 A violated in 0 structures by 0.00 A, kept. Peak 806 (1.38, 8.59, 117.77 ppm): 9 chemical-shift based assignments, quality = 0.988, support = 2.28, residual support = 7.55: * QG2 THR 39 - HN THR 39 3.15 +/- 0.71 50.847% * 96.6664% (0.99 2.28 7.56) = 99.869% kept QB ALA 42 - HN THR 39 3.33 +/- 0.44 49.138% * 0.1306% (0.15 0.02 7.30) = 0.130% HG13 ILE 19 - HN THR 39 13.17 +/- 0.54 0.009% * 0.2613% (0.31 0.02 0.02) = 0.000% HG LEU 74 - HN THR 39 16.96 +/- 0.78 0.002% * 0.4135% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 39 18.22 +/- 0.92 0.001% * 0.5135% (0.60 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN THR 39 18.25 +/- 1.18 0.001% * 0.4794% (0.56 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN THR 39 24.27 +/- 2.94 0.000% * 0.8009% (0.94 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 24.82 +/- 3.21 0.000% * 0.4455% (0.52 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN THR 39 21.29 +/- 0.75 0.001% * 0.2888% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 807 (1.54, 8.59, 117.77 ppm): 11 chemical-shift based assignments, quality = 0.22, support = 0.75, residual support = 0.977: * HG LEU 43 - HN THR 39 4.70 +/- 0.20 99.472% * 61.8175% (0.22 0.75 0.98) = 99.971% kept HG13 ILE 29 - HN THR 39 15.30 +/- 1.03 0.094% * 5.9289% (0.79 0.02 0.02) = 0.009% QG2 VAL 80 - HN THR 39 18.84 +/- 3.96 0.067% * 5.6586% (0.76 0.02 0.02) = 0.006% HB3 LEU 23 - HN THR 39 17.94 +/- 0.76 0.034% * 7.3388% (0.98 0.02 0.02) = 0.004% HB ILE 19 - HN THR 39 14.58 +/- 0.56 0.119% * 1.4653% (0.20 0.02 0.02) = 0.003% QG2 THR 24 - HN THR 39 19.56 +/- 1.18 0.021% * 6.6404% (0.89 0.02 0.02) = 0.002% HG3 LYS+ 60 - HN THR 39 18.41 +/- 4.32 0.076% * 1.2967% (0.17 0.02 0.02) = 0.002% HD3 LYS+ 60 - HN THR 39 19.40 +/- 3.66 0.040% * 2.0587% (0.27 0.02 0.02) = 0.001% HG LEU 74 - HN THR 39 16.96 +/- 0.78 0.048% * 1.0604% (0.14 0.02 0.02) = 0.001% HG LEU 17 - HN THR 39 20.67 +/- 3.32 0.027% * 1.6485% (0.22 0.02 0.02) = 0.001% HB3 LEU 90 - HN THR 39 31.52 +/- 3.14 0.001% * 5.0861% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 808 (4.74, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.718, support = 1.05, residual support = 2.1: * HA VAL 40 - HN THR 39 5.10 +/- 0.23 98.047% * 96.1870% (0.72 1.05 2.10) = 99.976% kept HA PRO 31 - HN THR 39 10.05 +/- 0.51 1.766% * 1.2290% (0.48 0.02 0.02) = 0.023% HA2 GLY 30 - HN THR 39 14.60 +/- 0.47 0.184% * 0.5621% (0.22 0.02 0.02) = 0.001% HA MET 118 - HN THR 39 31.21 +/- 3.18 0.002% * 2.0218% (0.79 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 809 (8.74, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.493, support = 0.019, residual support = 0.019: HN PHE 34 - HN THR 39 7.21 +/- 0.62 96.335% * 17.8046% (0.52 0.02 0.02) = 94.827% kept HN VAL 62 - HN THR 39 14.40 +/- 2.10 2.824% * 24.5738% (0.72 0.02 0.02) = 3.837% HN GLU- 56 - HN THR 39 19.05 +/- 2.31 0.479% * 28.2666% (0.83 0.02 0.02) = 0.748% HN ILE 101 - HN THR 39 18.75 +/- 1.05 0.362% * 29.3549% (0.86 0.02 0.02) = 0.588% Distance limit 5.50 A violated in 20 structures by 1.71 A, eliminated. Peak unassigned. Peak 810 (7.72, 8.59, 117.77 ppm): 1 chemical-shift based assignment, quality = 0.6, support = 2.91, residual support = 7.3: * T HN ALA 42 - HN THR 39 4.37 +/- 0.54 100.000% *100.0000% (0.60 2.91 7.30) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 811 (7.88, 8.59, 117.77 ppm): 4 chemical-shift based assignments, quality = 0.639, support = 4.06, residual support = 13.9: * T HN THR 38 - HN THR 39 4.57 +/- 0.05 96.145% * 98.0218% (0.64 4.06 13.91) = 99.973% kept HN LYS+ 44 - HN THR 39 7.86 +/- 0.32 3.852% * 0.6689% (0.89 0.02 0.02) = 0.027% HN LEU 90 - HN THR 39 31.56 +/- 3.53 0.001% * 0.7393% (0.98 0.02 0.02) = 0.000% HD22 ASN 89 - HN THR 39 33.83 +/- 5.31 0.001% * 0.5700% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 812 (8.01, 8.02, 117.84 ppm): 1 diagonal assignment: * HN SER 27 - HN SER 27 (0.97) kept Peak 813 (4.36, 8.02, 117.84 ppm): 10 chemical-shift based assignments, quality = 0.528, support = 1.96, residual support = 4.44: * O HA2 GLY 26 - HN SER 27 2.60 +/- 0.21 53.071% * 56.7539% (0.87 3.23 7.31) = 60.765% kept O HA1 GLY 26 - HN SER 27 2.66 +/- 0.21 46.705% * 41.6401% (0.96 2.14 7.31) = 39.235% HA TRP 51 - HN SER 27 7.18 +/- 1.12 0.194% * 0.0776% (0.19 0.02 0.02) = 0.000% HA ASN 57 - HN SER 27 10.90 +/- 1.90 0.017% * 0.1472% (0.36 0.02 0.02) = 0.000% HB THR 61 - HN SER 27 14.17 +/- 3.47 0.010% * 0.2220% (0.55 0.02 0.02) = 0.000% HA LYS+ 60 - HN SER 27 15.23 +/- 1.48 0.002% * 0.1909% (0.47 0.02 0.02) = 0.000% HA THR 38 - HN SER 27 20.30 +/- 0.84 0.000% * 0.2378% (0.59 0.02 0.02) = 0.000% HA ALA 37 - HN SER 27 24.20 +/- 1.01 0.000% * 0.1612% (0.40 0.02 0.02) = 0.000% HA VAL 94 - HN SER 27 25.16 +/- 1.03 0.000% * 0.1909% (0.47 0.02 0.02) = 0.000% HA LYS+ 117 - HN SER 27 31.50 +/- 2.17 0.000% * 0.3784% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 814 (3.78, 8.02, 117.84 ppm): 5 chemical-shift based assignments, quality = 0.573, support = 2.93, residual support = 4.84: * O HB3 SER 27 - HN SER 27 3.09 +/- 0.37 94.716% * 67.4717% (0.59 3.00 4.97) = 97.459% kept HA ILE 48 - HN SER 27 5.16 +/- 0.17 5.189% * 32.1048% (0.79 1.06 2.12) = 2.540% HA LYS+ 44 - HN SER 27 10.12 +/- 0.66 0.095% * 0.1949% (0.25 0.02 0.02) = 0.000% HD3 PRO 112 - HN SER 27 25.13 +/- 2.71 0.001% * 0.1143% (0.15 0.02 0.02) = 0.000% HD3 PRO 104 - HN SER 27 25.80 +/- 1.71 0.000% * 0.1143% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 815 (3.69, 8.02, 117.84 ppm): 4 chemical-shift based assignments, quality = 0.65, support = 2.04, residual support = 4.85: * O HA SER 27 - HN SER 27 2.91 +/- 0.02 96.107% * 56.7186% (0.67 2.09 4.97) = 97.630% kept HA ILE 48 - HN SER 27 5.16 +/- 0.17 3.148% * 41.8597% (0.97 1.06 2.12) = 2.360% HD2 PRO 52 - HN SER 27 8.33 +/- 1.64 0.743% * 0.7621% (0.94 0.02 0.02) = 0.010% HA LYS+ 81 - HN SER 27 23.87 +/- 5.73 0.002% * 0.6596% (0.81 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 816 (3.51, 8.02, 117.84 ppm): 3 chemical-shift based assignments, quality = 0.405, support = 1.06, residual support = 2.11: * HA ILE 48 - HN SER 27 5.16 +/- 0.17 98.216% * 93.6439% (0.40 1.06 2.12) = 99.950% kept HA1 GLY 30 - HN SER 27 10.16 +/- 0.25 1.753% * 2.5644% (0.59 0.02 0.02) = 0.049% HB3 SER 69 - HN SER 27 19.88 +/- 0.77 0.031% * 3.7918% (0.87 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 817 (3.86, 8.02, 117.84 ppm): 10 chemical-shift based assignments, quality = 0.461, support = 1.06, residual support = 2.11: * HA ILE 48 - HN SER 27 5.16 +/- 0.17 98.090% * 84.4034% (0.46 1.06 2.12) = 99.954% kept HA LYS+ 44 - HN SER 27 10.12 +/- 0.66 1.862% * 2.0063% (0.58 0.02 0.02) = 0.045% HD3 PRO 86 - HN SER 27 24.52 +/- 1.84 0.010% * 3.1660% (0.92 0.02 0.02) = 0.000% HB2 SER 85 - HN SER 27 24.15 +/- 1.83 0.011% * 1.7609% (0.51 0.02 0.02) = 0.000% HA VAL 87 - HN SER 27 27.95 +/- 2.98 0.005% * 2.7956% (0.81 0.02 0.02) = 0.000% HB3 SER 88 - HN SER 27 30.62 +/- 3.88 0.004% * 3.0896% (0.89 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 27 26.56 +/- 2.33 0.006% * 0.7451% (0.22 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 27 25.13 +/- 1.40 0.008% * 0.5861% (0.17 0.02 0.02) = 0.000% HA2 GLY 92 - HN SER 27 30.59 +/- 1.65 0.002% * 0.5164% (0.15 0.02 0.02) = 0.000% HA VAL 125 - HN SER 27 37.39 +/- 4.22 0.001% * 0.9306% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 818 (1.71, 8.02, 117.84 ppm): 3 chemical-shift based assignments, quality = 0.496, support = 0.0169, residual support = 1.78: HB ILE 48 - HN SER 27 6.66 +/- 0.37 66.236% * 56.0323% (0.59 0.02 2.12) = 84.324% kept HB3 GLU- 50 - HN SER 27 8.94 +/- 2.23 23.948% * 18.2822% (0.19 0.02 0.02) = 9.948% HD3 LYS+ 55 - HN SER 27 12.29 +/- 2.96 9.816% * 25.6855% (0.27 0.02 0.02) = 5.728% Distance limit 5.50 A violated in 20 structures by 1.16 A, eliminated. Peak unassigned. Peak 819 (8.18, 8.02, 117.84 ppm): 6 chemical-shift based assignments, quality = 0.0843, support = 0.0113, residual support = 0.0113: HN GLU- 45 - HN SER 27 12.03 +/- 0.39 83.129% * 5.3277% (0.15 0.02 0.02) = 56.380% kept HN ALA 33 - HN SER 27 18.01 +/- 0.27 7.468% * 25.0735% (0.70 0.02 0.02) = 23.836% HN SER 41 - HN SER 27 18.02 +/- 0.51 7.395% * 18.1667% (0.51 0.02 0.02) = 17.102% HN ASN 119 - HN SER 27 31.82 +/- 2.26 0.283% * 29.9518% (0.84 0.02 0.02) = 1.077% HN SER 77 - HN SER 27 25.43 +/- 2.79 1.351% * 4.6730% (0.13 0.02 0.02) = 0.804% HN LYS+ 117 - HN SER 27 30.06 +/- 2.10 0.374% * 16.8073% (0.47 0.02 0.02) = 0.801% Distance limit 5.50 A violated in 20 structures by 6.53 A, eliminated. Peak unassigned. Peak 820 (9.07, 7.25, 117.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 821 (10.29, 7.25, 117.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 822 (4.09, 8.46, 117.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 823 (1.79, 8.46, 117.71 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 824 (4.36, 8.29, 117.49 ppm): 10 chemical-shift based assignments, quality = 0.556, support = 0.909, residual support = 1.06: HA2 GLY 26 - HN ASP- 28 4.50 +/- 0.17 60.179% * 41.8867% (0.98 1.60 1.87) = 56.813% kept HA1 GLY 26 - HN ASP- 28 4.96 +/- 0.30 34.400% * 55.6741% (0.92 2.26 1.87) = 43.166% HA TRP 51 - HN ASP- 28 7.99 +/- 1.56 5.050% * 0.1649% (0.31 0.02 0.02) = 0.019% HA ASN 57 - HN ASP- 28 12.68 +/- 2.02 0.199% * 0.2812% (0.53 0.02 0.02) = 0.001% HB THR 61 - HN ASP- 28 15.50 +/- 3.33 0.128% * 0.2197% (0.41 0.02 0.02) = 0.001% HA LYS+ 60 - HN ASP- 28 16.65 +/- 1.32 0.027% * 0.3457% (0.65 0.02 0.02) = 0.000% HA THR 38 - HN ASP- 28 19.54 +/- 0.96 0.010% * 0.4084% (0.76 0.02 0.02) = 0.000% HA ALA 37 - HN ASP- 28 23.36 +/- 1.21 0.003% * 0.3026% (0.57 0.02 0.02) = 0.000% HA VAL 94 - HN ASP- 28 23.65 +/- 1.04 0.003% * 0.1823% (0.34 0.02 0.02) = 0.000% HA LYS+ 117 - HN ASP- 28 29.88 +/- 2.10 0.001% * 0.5344% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 825 (8.29, 8.29, 117.49 ppm): 1 diagonal assignment: * HN ASP- 28 - HN ASP- 28 (1.00) kept Peak 826 (3.85, 8.29, 117.49 ppm): 8 chemical-shift based assignments, quality = 0.478, support = 0.0188, residual support = 0.0188: HA ILE 48 - HN ASP- 28 6.07 +/- 0.43 94.393% * 12.5222% (0.51 0.02 0.02) = 93.868% kept HA LYS+ 44 - HN ASP- 28 10.02 +/- 0.85 5.446% * 13.7952% (0.56 0.02 0.02) = 5.966% HD3 PRO 86 - HN ASP- 28 23.13 +/- 1.88 0.043% * 24.0703% (0.98 0.02 0.02) = 0.083% HB3 SER 88 - HN ASP- 28 29.04 +/- 3.88 0.017% * 15.8858% (0.65 0.02 0.02) = 0.022% HA VAL 87 - HN ASP- 28 26.44 +/- 2.89 0.021% * 12.9198% (0.53 0.02 0.02) = 0.021% HB2 SER 85 - HN ASP- 28 22.84 +/- 1.82 0.041% * 6.1232% (0.25 0.02 0.02) = 0.020% HD3 PRO 116 - HN ASP- 28 24.58 +/- 2.26 0.030% * 5.4672% (0.22 0.02 0.02) = 0.013% HA2 GLY 92 - HN ASP- 28 29.07 +/- 1.60 0.009% * 9.2164% (0.37 0.02 0.02) = 0.007% Distance limit 5.50 A violated in 17 structures by 0.58 A, eliminated. Peak unassigned. Peak 827 (3.75, 8.29, 117.49 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 3.14, residual support = 5.8: * HB3 SER 27 - HN ASP- 28 2.69 +/- 0.53 98.528% * 96.9639% (0.61 3.15 5.80) = 99.986% kept HA ILE 48 - HN ASP- 28 6.07 +/- 0.43 1.373% * 0.9323% (0.92 0.02 0.02) = 0.013% HA LEU 43 - HN ASP- 28 12.32 +/- 0.73 0.021% * 0.9117% (0.90 0.02 0.02) = 0.000% HA LYS+ 44 - HN ASP- 28 10.02 +/- 0.85 0.078% * 0.1777% (0.17 0.02 0.02) = 0.000% HD3 PRO 104 - HN ASP- 28 24.93 +/- 1.42 0.000% * 1.0143% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 828 (2.11, 8.29, 117.49 ppm): 13 chemical-shift based assignments, quality = 0.341, support = 3.08, residual support = 37.6: * O HB2 ASP- 28 - HN ASP- 28 3.72 +/- 0.14 96.099% * 90.0625% (0.34 3.08 37.61) = 99.972% kept HB VAL 47 - HN ASP- 28 6.84 +/- 0.94 3.533% * 0.5853% (0.34 0.02 0.02) = 0.024% HG3 GLU- 56 - HN ASP- 28 12.49 +/- 1.07 0.078% * 1.6819% (0.98 0.02 0.02) = 0.002% HB3 LEU 43 - HN ASP- 28 12.62 +/- 0.74 0.071% * 1.6559% (0.96 0.02 0.02) = 0.001% HB VAL 65 - HN ASP- 28 16.69 +/- 3.74 0.046% * 1.0407% (0.61 0.02 0.02) = 0.001% HA1 GLY 58 - HN ASP- 28 11.57 +/- 0.76 0.117% * 0.3489% (0.20 0.02 0.02) = 0.000% HB2 LEU 43 - HN ASP- 28 13.72 +/- 0.68 0.042% * 0.4771% (0.28 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASP- 28 23.65 +/- 2.01 0.002% * 1.6247% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ASP- 28 26.30 +/- 4.83 0.006% * 0.3820% (0.22 0.02 0.02) = 0.000% HB VAL 87 - HN ASP- 28 26.51 +/- 3.89 0.001% * 0.9714% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ASP- 28 26.51 +/- 4.85 0.003% * 0.3005% (0.17 0.02 0.02) = 0.000% HG3 GLN 102 - HN ASP- 28 26.60 +/- 2.52 0.001% * 0.3396% (0.20 0.02 0.02) = 0.000% HB VAL 125 - HN ASP- 28 35.97 +/- 4.22 0.000% * 0.5296% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.37, 8.29, 117.49 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.7, residual support = 37.6: * O HB3 ASP- 28 - HN ASP- 28 3.62 +/- 0.14 99.373% * 97.2735% (0.41 3.70 37.61) = 99.997% kept HG3 GLU- 50 - HN ASP- 28 10.38 +/- 2.31 0.512% * 0.3943% (0.31 0.02 0.02) = 0.002% HA1 GLY 58 - HN ASP- 28 11.57 +/- 0.76 0.112% * 0.8334% (0.65 0.02 0.02) = 0.001% HB2 LYS+ 78 - HN ASP- 28 24.09 +/- 4.38 0.003% * 0.8265% (0.65 0.02 0.02) = 0.000% HB2 CYS 121 - HN ASP- 28 30.27 +/- 2.37 0.000% * 0.6722% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 830 (5.97, 8.29, 117.49 ppm): 1 chemical-shift based assignment, quality = 0.486, support = 3.08, residual support = 37.6: * O HA ASP- 28 - HN ASP- 28 2.87 +/- 0.01 100.000% *100.0000% (0.49 3.08 37.61) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 831 (3.66, 8.29, 117.49 ppm): 4 chemical-shift based assignments, quality = 0.686, support = 2.68, residual support = 5.8: * O HA SER 27 - HN ASP- 28 3.64 +/- 0.01 93.826% * 98.0320% (0.69 2.69 5.80) = 99.940% kept HA ILE 48 - HN ASP- 28 6.07 +/- 0.43 4.797% * 1.0464% (0.98 0.02 0.02) = 0.055% HD2 PRO 52 - HN ASP- 28 9.23 +/- 1.86 1.367% * 0.3625% (0.34 0.02 0.02) = 0.005% HA LYS+ 81 - HN ASP- 28 22.95 +/- 5.57 0.009% * 0.5591% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 832 (2.65, 7.66, 117.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 833 (-0.75, 7.66, 117.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 834 (1.41, 7.75, 117.09 ppm): 11 chemical-shift based assignments, quality = 0.96, support = 3.48, residual support = 13.6: * O QB ALA 37 - HN ALA 37 2.67 +/- 0.21 98.209% * 96.3745% (0.96 3.48 13.57) = 99.990% kept QG2 THR 38 - HN ALA 37 5.55 +/- 0.58 1.711% * 0.5539% (0.96 0.02 7.32) = 0.010% QB ALA 42 - HN ALA 37 9.18 +/- 0.78 0.076% * 0.5298% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 44 - HN ALA 37 17.09 +/- 1.20 0.002% * 0.5147% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN ALA 37 29.20 +/- 7.85 0.001% * 0.5147% (0.89 0.02 0.02) = 0.000% HG LEU 74 - HN ALA 37 19.58 +/- 1.26 0.001% * 0.2266% (0.39 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN ALA 37 23.38 +/- 2.97 0.000% * 0.3481% (0.60 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN ALA 37 22.08 +/- 1.39 0.000% * 0.2573% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN ALA 37 24.58 +/- 4.26 0.000% * 0.1958% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN ALA 37 27.95 +/- 1.95 0.000% * 0.3249% (0.56 0.02 0.02) = 0.000% HG LEU 90 - HN ALA 37 31.60 +/- 5.22 0.000% * 0.1596% (0.28 0.02 0.02) = 0.000% Distance limit 5.39 A violated in 0 structures by 0.00 A, kept. Peak 835 (7.76, 7.75, 117.09 ppm): 1 diagonal assignment: * HN ALA 37 - HN ALA 37 (0.94) kept Peak 836 (4.37, 7.75, 117.09 ppm): 11 chemical-shift based assignments, quality = 0.892, support = 2.89, residual support = 13.6: * O HA ALA 37 - HN ALA 37 2.47 +/- 0.29 97.032% * 95.2406% (0.89 2.89 13.57) = 99.977% kept HA THR 38 - HN ALA 37 4.98 +/- 0.50 2.965% * 0.7283% (0.99 0.02 7.32) = 0.023% HA LYS+ 60 - HN ALA 37 23.08 +/- 4.26 0.000% * 0.6951% (0.94 0.02 0.02) = 0.000% HA SER 88 - HN ALA 37 29.58 +/- 6.54 0.001% * 0.2268% (0.31 0.02 0.02) = 0.000% HA ASN 57 - HN ALA 37 24.99 +/- 2.44 0.000% * 0.6374% (0.86 0.02 0.02) = 0.000% HA2 GLY 26 - HN ALA 37 24.41 +/- 1.05 0.000% * 0.6783% (0.92 0.02 0.02) = 0.000% HA TRP 51 - HN ALA 37 24.08 +/- 1.22 0.000% * 0.4753% (0.64 0.02 0.02) = 0.000% HA1 GLY 26 - HN ALA 37 25.28 +/- 1.13 0.000% * 0.4457% (0.60 0.02 0.02) = 0.000% HA THR 95 - HN ALA 37 21.78 +/- 2.37 0.000% * 0.1454% (0.20 0.02 0.02) = 0.000% HB THR 61 - HN ALA 37 22.59 +/- 2.50 0.000% * 0.1134% (0.15 0.02 0.02) = 0.000% HA LYS+ 117 - HN ALA 37 31.27 +/- 3.83 0.000% * 0.6138% (0.83 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 837 (2.52, 7.75, 117.09 ppm): 4 chemical-shift based assignments, quality = 0.986, support = 2.6, residual support = 17.9: * HB2 ASP- 36 - HN ALA 37 4.15 +/- 0.75 99.983% * 98.6988% (0.99 2.60 17.93) = 100.000% kept HA1 GLY 58 - HN ALA 37 22.22 +/- 1.19 0.006% * 0.7033% (0.91 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN ALA 37 24.81 +/- 4.47 0.009% * 0.1340% (0.17 0.02 0.02) = 0.000% HB2 ASP- 115 - HN ALA 37 26.93 +/- 2.50 0.002% * 0.4640% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 838 (8.88, 7.75, 117.09 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 3.76, residual support = 17.9: * T HN ASP- 36 - HN ALA 37 2.69 +/- 0.91 99.979% * 99.5893% (1.00 3.76 17.93) = 100.000% kept HN ILE 68 - HN ALA 37 13.66 +/- 1.00 0.020% * 0.2787% (0.52 0.02 0.02) = 0.000% HN GLN 102 - HN ALA 37 23.35 +/- 2.54 0.001% * 0.1321% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 839 (2.63, 7.75, 117.09 ppm): 5 chemical-shift based assignments, quality = 0.239, support = 2.6, residual support = 17.9: * HB3 ASP- 36 - HN ALA 37 3.74 +/- 1.01 99.983% * 90.8401% (0.24 2.60 17.93) = 100.000% kept HB3 ASP- 82 - HN ALA 37 23.42 +/- 3.78 0.008% * 2.6086% (0.89 0.02 0.02) = 0.000% HA1 GLY 58 - HN ALA 37 22.22 +/- 1.19 0.004% * 2.9055% (0.99 0.02 0.02) = 0.000% HE2 LYS+ 20 - HN ALA 37 21.42 +/- 1.46 0.005% * 1.8816% (0.64 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ALA 37 27.28 +/- 1.26 0.001% * 1.7642% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 840 (1.95, 7.75, 117.09 ppm): 12 chemical-shift based assignments, quality = 0.182, support = 0.0185, residual support = 0.0185: HB3 PRO 35 - HN ALA 37 6.32 +/- 0.88 98.063% * 2.5367% (0.20 0.02 0.02) = 92.519% kept HG3 PRO 31 - HN ALA 37 14.57 +/- 1.02 1.067% * 12.7047% (0.99 0.02 0.02) = 5.041% HB3 GLU- 109 - HN ALA 37 27.67 +/- 6.87 0.230% * 10.2639% (0.80 0.02 0.02) = 0.877% HB ILE 29 - HN ALA 37 19.85 +/- 1.31 0.181% * 3.9563% (0.31 0.02 0.02) = 0.267% HB VAL 73 - HN ALA 37 19.70 +/- 2.25 0.131% * 4.8108% (0.37 0.02 0.02) = 0.235% HG3 PRO 116 - HN ALA 37 27.19 +/- 4.15 0.043% * 11.8326% (0.92 0.02 0.02) = 0.188% HG2 PRO 112 - HN ALA 37 23.50 +/- 2.34 0.060% * 8.2921% (0.64 0.02 0.02) = 0.185% HB VAL 122 - HN ALA 37 25.81 +/- 3.36 0.046% * 10.7066% (0.83 0.02 0.02) = 0.184% HB2 GLU- 75 - HN ALA 37 23.68 +/- 2.04 0.041% * 11.1188% (0.86 0.02 0.02) = 0.168% HB3 LYS+ 55 - HN ALA 37 27.82 +/- 2.45 0.026% * 12.5643% (0.98 0.02 0.02) = 0.120% HB2 PRO 116 - HN ALA 37 27.93 +/- 4.12 0.041% * 7.2570% (0.56 0.02 0.02) = 0.111% HG3 PRO 104 - HN ALA 37 22.85 +/- 2.74 0.072% * 3.9563% (0.31 0.02 0.02) = 0.106% Distance limit 5.50 A violated in 16 structures by 0.83 A, eliminated. Peak unassigned. Peak 841 (4.01, 7.75, 117.09 ppm): 6 chemical-shift based assignments, quality = 0.76, support = 2.19, residual support = 7.31: * HB THR 38 - HN ALA 37 4.76 +/- 0.54 96.357% * 96.2936% (0.76 2.19 7.32) = 99.966% kept HB THR 39 - HN ALA 37 9.08 +/- 1.08 3.521% * 0.8795% (0.76 0.02 0.02) = 0.033% HA LYS+ 44 - HN ALA 37 16.18 +/- 0.68 0.072% * 1.1309% (0.98 0.02 0.02) = 0.001% HB THR 95 - HN ALA 37 20.62 +/- 2.95 0.034% * 0.3552% (0.31 0.02 0.02) = 0.000% HB3 SER 77 - HN ALA 37 25.81 +/- 4.14 0.010% * 0.9857% (0.85 0.02 0.02) = 0.000% HA1 GLY 92 - HN ALA 37 29.04 +/- 4.20 0.006% * 0.3552% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 842 (8.25, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 843 (4.30, 8.25, 116.80 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 844 (8.05, 8.04, 116.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 845 (3.19, 8.04, 116.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 846 (8.10, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 847 (4.18, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 848 (4.41, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 849 (4.92, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 850 (4.74, 8.11, 116.74 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 851 (9.07, 9.07, 116.60 ppm): 1 diagonal assignment: * HN GLU- 54 - HN GLU- 54 (0.89) kept Peak 852 (4.23, 9.07, 116.60 ppm): 13 chemical-shift based assignments, quality = 0.993, support = 4.08, residual support = 15.0: * O HA GLU- 54 - HN GLU- 54 2.89 +/- 0.04 97.309% * 96.8041% (0.99 4.08 14.95) = 99.993% kept HA SER 49 - HN GLU- 54 8.44 +/- 2.29 0.791% * 0.4664% (0.98 0.02 0.02) = 0.004% HA GLU- 56 - HN GLU- 54 6.19 +/- 0.90 1.689% * 0.1623% (0.34 0.02 0.02) = 0.003% HB3 SER 49 - HN GLU- 54 9.64 +/- 1.29 0.145% * 0.2886% (0.60 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 54 11.05 +/- 1.41 0.052% * 0.3637% (0.76 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 54 15.86 +/- 1.31 0.004% * 0.3269% (0.68 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 54 14.02 +/- 1.14 0.009% * 0.0728% (0.15 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 54 25.09 +/- 1.37 0.000% * 0.4592% (0.96 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 54 33.81 +/- 4.98 0.000% * 0.3078% (0.64 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 54 31.32 +/- 2.09 0.000% * 0.2133% (0.45 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 54 37.71 +/- 5.41 0.000% * 0.3455% (0.72 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 54 28.51 +/- 2.64 0.000% * 0.0833% (0.17 0.02 0.02) = 0.000% HA GLU- 109 - HN GLU- 54 35.71 +/- 5.35 0.000% * 0.1059% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 853 (7.80, 9.07, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.892, support = 4.24, residual support = 17.7: * T HN LYS+ 55 - HN GLU- 54 2.16 +/- 0.35 99.995% * 98.7876% (0.89 4.24 17.72) = 100.000% kept HN THR 46 - HN GLU- 54 13.72 +/- 1.24 0.002% * 0.2734% (0.52 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLU- 54 14.40 +/- 1.99 0.003% * 0.1296% (0.25 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 54 36.63 +/- 1.67 0.000% * 0.5151% (0.99 0.02 0.02) = 0.000% HN VAL 87 - HN GLU- 54 34.32 +/- 3.54 0.000% * 0.2942% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 854 (2.22, 9.07, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.603, support = 4.1, residual support = 14.9: * HG3 GLU- 54 - HN GLU- 54 3.86 +/- 0.76 85.426% * 93.3222% (0.60 4.10 14.95) = 99.909% kept HB3 PRO 52 - HN GLU- 54 5.95 +/- 0.83 7.880% * 0.6503% (0.86 0.02 0.02) = 0.064% HG2 GLU- 56 - HN GLU- 54 8.36 +/- 1.51 5.301% * 0.2557% (0.34 0.02 0.02) = 0.017% HB2 GLU- 50 - HN GLU- 54 9.39 +/- 0.97 0.780% * 0.7480% (0.99 0.02 0.02) = 0.007% HA1 GLY 58 - HN GLU- 54 9.52 +/- 0.99 0.601% * 0.2702% (0.36 0.02 0.02) = 0.002% HG3 GLU- 18 - HN GLU- 54 24.01 +/- 1.71 0.003% * 0.7480% (0.99 0.02 0.02) = 0.000% HB VAL 99 - HN GLU- 54 22.64 +/- 2.50 0.006% * 0.1015% (0.13 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLU- 54 36.43 +/- 6.44 0.001% * 0.7235% (0.96 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLU- 54 29.51 +/- 2.65 0.001% * 0.4850% (0.64 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLU- 54 28.07 +/- 2.06 0.001% * 0.3361% (0.45 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLU- 54 38.13 +/- 5.18 0.000% * 0.7497% (1.00 0.02 0.02) = 0.000% HG3 MET 118 - HN GLU- 54 38.70 +/- 3.70 0.000% * 0.7092% (0.94 0.02 0.02) = 0.000% HG3 MET 126 - HN GLU- 54 46.01 +/- 6.43 0.000% * 0.6921% (0.92 0.02 0.02) = 0.000% HG2 MET 126 - HN GLU- 54 45.48 +/- 6.75 0.000% * 0.2084% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 855 (2.05, 9.07, 116.60 ppm): 12 chemical-shift based assignments, quality = 0.563, support = 2.64, residual support = 22.0: * HG3 ARG+ 53 - HN GLU- 54 4.08 +/- 0.46 98.587% * 93.1788% (0.56 2.64 22.01) = 99.994% kept HA1 GLY 58 - HN GLU- 54 9.52 +/- 0.99 0.972% * 0.1700% (0.14 0.02 0.02) = 0.002% HB VAL 62 - HN GLU- 54 13.11 +/- 1.53 0.146% * 1.0424% (0.83 0.02 0.02) = 0.002% HB2 GLU- 45 - HN GLU- 54 13.55 +/- 1.28 0.101% * 1.2370% (0.99 0.02 0.02) = 0.001% HB3 GLU- 45 - HN GLU- 54 13.29 +/- 1.28 0.129% * 0.3852% (0.31 0.02 0.02) = 0.001% HB2 LYS+ 44 - HN GLU- 54 15.48 +/- 1.03 0.044% * 0.1926% (0.15 0.02 0.02) = 0.000% HB3 PRO 31 - HN GLU- 54 17.96 +/- 1.26 0.019% * 0.1926% (0.15 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 54 28.84 +/- 2.49 0.001% * 0.9313% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 54 33.69 +/- 4.45 0.001% * 0.7570% (0.60 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 54 33.20 +/- 2.24 0.000% * 1.0424% (0.83 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 54 37.64 +/- 5.24 0.000% * 0.5595% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 120 - HN GLU- 54 39.25 +/- 2.63 0.000% * 0.3112% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 856 (1.91, 9.07, 116.60 ppm): 14 chemical-shift based assignments, quality = 0.995, support = 2.96, residual support = 15.0: * O HB3 GLU- 54 - HN GLU- 54 3.18 +/- 0.37 98.815% * 95.2789% (1.00 2.96 14.95) = 99.994% kept HB3 GLU- 56 - HN GLU- 54 7.40 +/- 0.96 0.947% * 0.4680% (0.72 0.02 0.02) = 0.005% HB2 LEU 23 - HN GLU- 54 9.91 +/- 1.49 0.195% * 0.4427% (0.68 0.02 0.02) = 0.001% HB ILE 29 - HN GLU- 54 12.97 +/- 1.28 0.034% * 0.2650% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN GLU- 54 16.57 +/- 2.36 0.007% * 0.5950% (0.92 0.02 0.02) = 0.000% HG2 GLU- 18 - HN GLU- 54 25.31 +/- 1.84 0.001% * 0.3649% (0.56 0.02 0.02) = 0.000% HB3 GLN 102 - HN GLU- 54 30.90 +/- 3.09 0.000% * 0.6431% (0.99 0.02 0.02) = 0.000% HB3 PRO 35 - HN GLU- 54 30.25 +/- 1.58 0.000% * 0.3649% (0.56 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN GLU- 54 29.39 +/- 4.02 0.000% * 0.0994% (0.15 0.02 0.02) = 0.000% HB3 MET 118 - HN GLU- 54 39.12 +/- 3.12 0.000% * 0.6220% (0.96 0.02 0.02) = 0.000% HG2 PRO 112 - HN GLU- 54 31.32 +/- 2.94 0.000% * 0.0994% (0.15 0.02 0.02) = 0.000% HB3 CYS 123 - HN GLU- 54 41.31 +/- 3.15 0.000% * 0.5161% (0.80 0.02 0.02) = 0.000% HB2 PRO 116 - HN GLU- 54 35.72 +/- 2.73 0.000% * 0.1276% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN GLU- 54 39.21 +/- 2.71 0.000% * 0.1129% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 857 (4.12, 9.07, 116.60 ppm): 9 chemical-shift based assignments, quality = 0.96, support = 3.72, residual support = 22.0: * O HA ARG+ 53 - HN GLU- 54 3.61 +/- 0.07 99.315% * 97.4065% (0.96 3.72 22.01) = 99.998% kept HD2 PRO 59 - HN GLU- 54 10.34 +/- 2.08 0.575% * 0.3072% (0.56 0.02 0.02) = 0.002% HA THR 46 - HN GLU- 54 12.69 +/- 1.64 0.075% * 0.5133% (0.94 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 54 14.02 +/- 1.14 0.034% * 0.3227% (0.59 0.02 0.02) = 0.000% HA2 GLY 71 - HN GLU- 54 26.53 +/- 2.31 0.001% * 0.2037% (0.37 0.02 0.02) = 0.000% HA ALA 70 - HN GLU- 54 26.56 +/- 1.47 0.001% * 0.2037% (0.37 0.02 0.02) = 0.000% HB THR 106 - HN GLU- 54 35.83 +/- 5.14 0.000% * 0.5414% (0.99 0.02 0.02) = 0.000% HA VAL 105 - HN GLU- 54 33.57 +/- 3.77 0.000% * 0.3940% (0.72 0.02 0.02) = 0.000% HB2 SER 88 - HN GLU- 54 36.78 +/- 4.03 0.000% * 0.1074% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 858 (8.43, 9.07, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 3.31, residual support = 22.0: * T HN ARG+ 53 - HN GLU- 54 2.79 +/- 0.14 100.000% * 98.3883% (0.99 3.31 22.01) = 100.000% kept HN GLU- 75 - HN GLU- 54 27.66 +/- 2.29 0.000% * 0.5903% (0.99 0.02 0.02) = 0.000% HN LEU 74 - HN GLU- 54 27.19 +/- 1.62 0.000% * 0.3133% (0.52 0.02 0.02) = 0.000% HN LYS+ 113 - HN GLU- 54 29.49 +/- 2.34 0.000% * 0.1179% (0.20 0.02 0.02) = 0.000% T HN CYS 123 - HN GLU- 54 39.49 +/- 2.84 0.000% * 0.5903% (0.99 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.78, 9.07, 116.60 ppm): 12 chemical-shift based assignments, quality = 0.975, support = 5.31, residual support = 22.0: * HB3 ARG+ 53 - HN GLU- 54 2.63 +/- 0.70 99.953% * 97.5830% (0.98 5.31 22.01) = 100.000% kept HB3 LYS+ 63 - HN GLU- 54 14.29 +/- 2.67 0.035% * 0.2575% (0.68 0.02 0.02) = 0.000% HG2 PRO 31 - HN GLU- 54 15.63 +/- 1.42 0.005% * 0.3131% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN GLU- 54 14.88 +/- 1.18 0.006% * 0.1157% (0.31 0.02 0.02) = 0.000% HB3 GLU- 18 - HN GLU- 54 25.52 +/- 1.66 0.000% * 0.3674% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN GLU- 54 28.44 +/- 2.19 0.000% * 0.1824% (0.48 0.02 0.02) = 0.000% HB2 ARG+ 84 - HN GLU- 54 30.16 +/- 3.78 0.000% * 0.1972% (0.52 0.02 0.02) = 0.000% HB VAL 94 - HN GLU- 54 31.97 +/- 1.42 0.000% * 0.1541% (0.41 0.02 0.02) = 0.000% HB3 PRO 116 - HN GLU- 54 36.55 +/- 2.40 0.000% * 0.3251% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN GLU- 54 37.78 +/- 5.87 0.000% * 0.1680% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 54 38.85 +/- 2.60 0.000% * 0.1824% (0.48 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 54 39.14 +/- 2.79 0.000% * 0.1541% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 860 (4.02, 7.87, 116.41 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 4.22, residual support = 20.2: * O HB THR 38 - HN THR 38 2.32 +/- 0.19 99.785% * 98.9043% (1.00 4.22 20.25) = 100.000% kept HB THR 39 - HN THR 38 6.71 +/- 0.62 0.210% * 0.1598% (0.34 0.02 13.91) = 0.000% HA LYS+ 44 - HN THR 38 13.45 +/- 0.55 0.003% * 0.4514% (0.96 0.02 0.02) = 0.000% HB3 SER 85 - HN THR 38 22.47 +/- 6.36 0.001% * 0.1303% (0.28 0.02 0.02) = 0.000% HB3 SER 77 - HN THR 38 24.16 +/- 4.08 0.000% * 0.3542% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 861 (7.86, 7.87, 116.41 ppm): 1 diagonal assignment: * HN THR 38 - HN THR 38 (0.76) kept Peak 862 (1.41, 7.87, 116.41 ppm): 11 chemical-shift based assignments, quality = 0.599, support = 2.06, residual support = 12.2: * QG2 THR 38 - HN THR 38 3.32 +/- 0.58 57.583% * 51.2879% (1.00 3.43 20.25) = 60.010% kept QB ALA 37 - HN THR 38 3.60 +/- 0.44 41.621% * 47.2792% (1.00 3.16 7.32) = 39.985% QB ALA 42 - HN THR 38 7.03 +/- 0.52 0.773% * 0.2966% (0.99 0.02 2.43) = 0.005% HD3 LYS+ 44 - HN THR 38 14.42 +/- 1.17 0.012% * 0.2287% (0.76 0.02 0.02) = 0.000% HG LEU 74 - HN THR 38 17.55 +/- 1.56 0.004% * 0.1212% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 108 - HN THR 38 28.75 +/- 7.01 0.002% * 0.2287% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 20 - HN THR 38 19.89 +/- 1.20 0.002% * 0.1815% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN THR 38 22.23 +/- 2.85 0.001% * 0.1342% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 60 - HN THR 38 22.05 +/- 3.89 0.002% * 0.0666% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 55 - HN THR 38 25.42 +/- 1.77 0.000% * 0.1230% (0.41 0.02 0.02) = 0.000% HG LEU 90 - HN THR 38 30.94 +/- 4.77 0.000% * 0.0524% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 863 (6.61, 7.87, 116.41 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HE21 GLN 102 - HN THR 38 23.79 +/- 2.75 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 20 structures by 18.29 A, eliminated. Peak unassigned. Peak 864 (0.90, 7.87, 116.41 ppm): 13 chemical-shift based assignments, quality = 0.34, support = 1.42, residual support = 2.68: QG1 VAL 40 - HN THR 38 4.98 +/- 0.44 95.332% * 74.5994% (0.34 1.42 2.68) = 99.830% kept QD1 LEU 67 - HN THR 38 11.35 +/- 1.80 1.198% * 3.0748% (1.00 0.02 0.02) = 0.052% HG13 ILE 68 - HN THR 38 11.56 +/- 1.24 0.837% * 3.0206% (0.98 0.02 0.02) = 0.035% QG1 VAL 80 - HN THR 38 17.79 +/- 5.58 0.755% * 2.2377% (0.73 0.02 0.02) = 0.024% QG1 VAL 47 - HN THR 38 12.36 +/- 1.06 0.497% * 3.0748% (1.00 0.02 0.02) = 0.021% QG2 VAL 87 - HN THR 38 22.16 +/- 5.71 0.425% * 3.0543% (0.99 0.02 0.02) = 0.018% QG2 VAL 47 - HN THR 38 12.42 +/- 1.32 0.553% * 1.2669% (0.41 0.02 0.02) = 0.010% QG2 VAL 73 - HN THR 38 15.27 +/- 2.04 0.162% * 1.5000% (0.49 0.02 0.02) = 0.003% QG2 VAL 105 - HN THR 38 20.03 +/- 4.02 0.070% * 3.0543% (0.99 0.02 0.02) = 0.003% HG LEU 74 - HN THR 38 17.55 +/- 1.56 0.061% * 1.7405% (0.56 0.02 0.02) = 0.001% QG2 VAL 125 - HN THR 38 24.35 +/- 4.84 0.049% * 1.1566% (0.37 0.02 0.02) = 0.001% QG1 VAL 122 - HN THR 38 20.95 +/- 2.01 0.026% * 1.7447% (0.57 0.02 0.02) = 0.001% QG2 VAL 122 - HN THR 38 20.77 +/- 2.65 0.036% * 0.4755% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 865 (4.37, 7.87, 116.41 ppm): 10 chemical-shift based assignments, quality = 0.541, support = 1.16, residual support = 4.19: * O HA ALA 37 - HN THR 38 2.64 +/- 0.33 64.821% * 41.1175% (0.94 2.03 7.32) = 57.258% kept O HA THR 38 - HN THR 38 2.92 +/- 0.03 35.177% * 56.5594% (1.00 2.64 20.25) = 42.742% HA LYS+ 60 - HN THR 38 20.52 +/- 3.90 0.001% * 0.4207% (0.98 0.02 0.02) = 0.000% HA ASN 57 - HN THR 38 22.36 +/- 2.37 0.000% * 0.3962% (0.92 0.02 0.02) = 0.000% HA2 GLY 26 - HN THR 38 21.77 +/- 0.80 0.000% * 0.3723% (0.87 0.02 0.02) = 0.000% HA TRP 51 - HN THR 38 21.75 +/- 1.02 0.000% * 0.3117% (0.73 0.02 0.02) = 0.000% HA1 GLY 26 - HN THR 38 22.66 +/- 0.94 0.000% * 0.2258% (0.53 0.02 0.02) = 0.000% HA THR 95 - HN THR 38 20.52 +/- 2.04 0.000% * 0.1070% (0.25 0.02 0.02) = 0.000% HA SER 88 - HN THR 38 28.91 +/- 5.83 0.000% * 0.1611% (0.37 0.02 0.02) = 0.000% HA LYS+ 117 - HN THR 38 30.51 +/- 3.43 0.000% * 0.3280% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 866 (8.57, 7.87, 116.41 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 4.06, residual support = 13.9: * T HN THR 39 - HN THR 38 4.57 +/- 0.05 99.839% * 98.7880% (0.83 4.06 13.91) = 99.999% kept HN VAL 73 - HN THR 38 15.97 +/- 2.37 0.078% * 0.5619% (0.96 0.02 0.02) = 0.000% HN VAL 80 - HN THR 38 22.39 +/- 5.35 0.042% * 0.5050% (0.87 0.02 0.02) = 0.000% HN LYS+ 20 - HN THR 38 16.98 +/- 1.00 0.041% * 0.1452% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.25, 7.87, 116.41 ppm): Eliminated by volume filter. No tentative assignment possible. 8 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB VAL 80 - HN THR 38 21.50 +/- 6.56 25.602% * 25.2715% (0.98 0.02 0.02) = 43.671% HG2 GLU- 56 - HN THR 38 20.66 +/- 2.91 15.020% * 23.1221% (0.90 0.02 0.02) = 23.441% HA1 GLY 58 - HN THR 38 19.49 +/- 0.91 15.282% * 10.6310% (0.41 0.02 0.02) = 10.966% HG3 GLU- 75 - HN THR 38 20.79 +/- 2.19 9.547% * 15.6376% (0.61 0.02 0.02) = 10.077% HG3 GLU- 18 - HN THR 38 18.78 +/- 1.01 18.522% * 4.5152% (0.17 0.02 0.02) = 5.645% HG3 GLU- 107 - HN THR 38 27.19 +/- 7.18 10.589% * 3.9780% (0.15 0.02 0.02) = 2.843% HB3 PRO 52 - HN THR 38 24.65 +/- 1.92 4.294% * 9.6763% (0.37 0.02 0.02) = 2.804% HG3 MET 118 - HN THR 38 30.21 +/- 4.47 1.144% * 7.1684% (0.28 0.02 0.02) = 0.554% Peak unassigned. Peak 868 (7.78, 7.79, 116.60 ppm): 1 diagonal assignment: * HN VAL 87 - HN VAL 87 (0.96) kept Peak 869 (0.90, 7.79, 116.60 ppm): 13 chemical-shift based assignments, quality = 0.922, support = 5.77, residual support = 28.4: * QG2 VAL 87 - HN VAL 87 2.94 +/- 0.73 97.333% * 97.0387% (0.92 5.77 28.40) = 99.993% kept QG1 VAL 122 - HN VAL 87 13.13 +/- 3.23 2.199% * 0.2645% (0.73 0.02 0.02) = 0.006% QG1 VAL 80 - HN VAL 87 10.50 +/- 1.72 0.205% * 0.3159% (0.87 0.02 0.02) = 0.001% QG2 VAL 122 - HN VAL 87 12.74 +/- 3.02 0.201% * 0.0908% (0.25 0.02 0.02) = 0.000% QG2 VAL 105 - HN VAL 87 14.05 +/- 2.05 0.038% * 0.3610% (0.99 0.02 0.02) = 0.000% QG2 VAL 125 - HN VAL 87 18.87 +/- 3.55 0.007% * 0.1916% (0.53 0.02 0.02) = 0.000% HG13 ILE 68 - HN VAL 87 19.44 +/- 2.09 0.003% * 0.3266% (0.90 0.02 0.02) = 0.000% QG1 VAL 47 - HN VAL 87 20.06 +/- 1.75 0.002% * 0.3570% (0.98 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 87 20.38 +/- 1.74 0.002% * 0.3445% (0.94 0.02 0.02) = 0.000% QG2 VAL 47 - HN VAL 87 20.63 +/- 2.01 0.003% * 0.2062% (0.57 0.02 0.02) = 0.000% QG1 VAL 40 - HN VAL 87 19.27 +/- 3.40 0.003% * 0.1773% (0.49 0.02 0.02) = 0.000% HG LEU 74 - HN VAL 87 19.72 +/- 1.70 0.003% * 0.2015% (0.55 0.02 0.02) = 0.000% QG2 VAL 73 - HN VAL 87 19.42 +/- 2.50 0.002% * 0.1242% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.46, 7.79, 116.60 ppm): 8 chemical-shift based assignments, quality = 0.999, support = 3.27, residual support = 7.46: * O HA PRO 86 - HN VAL 87 2.64 +/- 0.36 99.975% * 97.0415% (1.00 3.27 7.46) = 100.000% kept HA CYS 123 - HN VAL 87 17.70 +/- 3.31 0.018% * 0.0915% (0.15 0.02 0.02) = 0.000% HA LYS+ 32 - HN VAL 87 18.13 +/- 2.93 0.002% * 0.5878% (0.99 0.02 0.02) = 0.000% HA ILE 101 - HN VAL 87 19.02 +/- 2.61 0.002% * 0.5813% (0.98 0.02 0.02) = 0.000% HA ILE 100 - HN VAL 87 19.76 +/- 2.30 0.001% * 0.5878% (0.99 0.02 0.02) = 0.000% HA VAL 99 - HN VAL 87 19.07 +/- 2.00 0.001% * 0.4307% (0.73 0.02 0.02) = 0.000% HA ASN 76 - HN VAL 87 21.82 +/- 2.87 0.001% * 0.1649% (0.28 0.02 0.02) = 0.000% HA GLU- 50 - HN VAL 87 32.07 +/- 2.51 0.000% * 0.5145% (0.87 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 871 (4.15, 7.79, 116.60 ppm): 6 chemical-shift based assignments, quality = 0.979, support = 3.26, residual support = 26.9: * HB2 SER 88 - HN VAL 87 4.31 +/- 0.37 99.914% * 98.5701% (0.98 3.26 26.90) = 100.000% kept HA2 GLY 71 - HN VAL 87 22.77 +/- 5.95 0.051% * 0.5159% (0.83 0.02 0.02) = 0.000% HB THR 106 - HN VAL 87 18.83 +/- 2.81 0.030% * 0.0953% (0.15 0.02 0.02) = 0.000% HA LYS+ 44 - HN VAL 87 24.36 +/- 1.92 0.004% * 0.2817% (0.46 0.02 0.02) = 0.000% HD2 PRO 59 - HN VAL 87 32.55 +/- 2.70 0.001% * 0.3995% (0.65 0.02 0.02) = 0.000% HA ARG+ 53 - HN VAL 87 35.43 +/- 3.92 0.000% * 0.1375% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 872 (2.11, 7.79, 116.60 ppm): 12 chemical-shift based assignments, quality = 0.834, support = 4.22, residual support = 28.4: * O HB VAL 87 - HN VAL 87 3.28 +/- 0.58 99.970% * 96.5947% (0.83 4.22 28.40) = 100.000% kept HD3 LYS+ 110 - HN VAL 87 17.94 +/- 2.56 0.010% * 0.2058% (0.37 0.02 0.02) = 0.000% HB3 GLU- 75 - HN VAL 87 19.37 +/- 2.06 0.004% * 0.5365% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN VAL 87 18.04 +/- 2.06 0.007% * 0.2458% (0.45 0.02 0.02) = 0.000% HB3 LEU 43 - HN VAL 87 22.46 +/- 2.46 0.002% * 0.5374% (0.98 0.02 0.02) = 0.000% HB2 LEU 43 - HN VAL 87 23.27 +/- 2.56 0.002% * 0.2885% (0.53 0.02 0.02) = 0.000% HB VAL 125 - HN VAL 87 22.63 +/- 3.94 0.002% * 0.3104% (0.57 0.02 0.02) = 0.000% HB VAL 65 - HN VAL 87 26.59 +/- 3.19 0.001% * 0.4756% (0.87 0.02 0.02) = 0.000% HB2 ASP- 28 - HN VAL 87 23.35 +/- 3.79 0.002% * 0.0846% (0.15 0.02 0.02) = 0.000% HG3 GLU- 56 - HN VAL 87 33.01 +/- 2.89 0.000% * 0.5291% (0.96 0.02 0.02) = 0.000% HB VAL 47 - HN VAL 87 24.78 +/- 2.07 0.001% * 0.0846% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 87 30.59 +/- 2.44 0.000% * 0.1069% (0.19 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 873 (3.85, 7.79, 116.60 ppm): 8 chemical-shift based assignments, quality = 0.525, support = 4.1, residual support = 28.4: * O HA VAL 87 - HN VAL 87 2.81 +/- 0.20 88.252% * 96.8184% (0.53 4.10 28.40) = 99.935% kept HD3 PRO 86 - HN VAL 87 5.34 +/- 0.54 2.535% * 0.8794% (0.98 0.02 7.46) = 0.026% HB3 SER 88 - HN VAL 87 5.29 +/- 0.52 2.700% * 0.5804% (0.65 0.02 26.90) = 0.018% HA2 GLY 92 - HN VAL 87 8.51 +/- 2.42 2.855% * 0.3367% (0.37 0.02 0.02) = 0.011% HB2 SER 85 - HN VAL 87 6.40 +/- 1.34 2.922% * 0.2237% (0.25 0.02 0.02) = 0.008% HD3 PRO 116 - HN VAL 87 7.20 +/- 1.42 0.736% * 0.1998% (0.22 0.02 0.02) = 0.002% HA LYS+ 44 - HN VAL 87 24.36 +/- 1.92 0.000% * 0.5040% (0.56 0.02 0.02) = 0.000% HA ILE 48 - HN VAL 87 28.05 +/- 2.38 0.000% * 0.4575% (0.51 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 874 (8.11, 7.79, 116.60 ppm): 5 chemical-shift based assignments, quality = 0.922, support = 3.89, residual support = 26.9: * T HN SER 88 - HN VAL 87 3.07 +/- 0.94 99.659% * 99.0305% (0.92 3.89 26.90) = 99.999% kept HN VAL 122 - HN VAL 87 14.56 +/- 2.63 0.276% * 0.3784% (0.69 0.02 0.02) = 0.001% HN CYS 121 - HN VAL 87 13.85 +/- 2.08 0.058% * 0.0850% (0.15 0.02 0.02) = 0.000% HN LYS+ 110 - HN VAL 87 18.53 +/- 1.71 0.006% * 0.0850% (0.15 0.02 0.02) = 0.000% HN GLY 26 - HN VAL 87 27.77 +/- 3.61 0.001% * 0.4210% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.32, 7.79, 116.60 ppm): 7 chemical-shift based assignments, quality = 0.505, support = 2.07, residual support = 4.71: O HB3 PRO 86 - HN VAL 87 3.66 +/- 0.57 22.046% * 84.4551% (0.80 3.27 7.46) = 63.136% kept * O HB2 PRO 86 - HN VAL 87 2.93 +/- 0.99 77.718% * 13.9875% (0.17 2.48 7.46) = 36.862% HB2 TYR 83 - HN VAL 87 12.25 +/- 1.11 0.068% * 0.6098% (0.94 0.02 0.02) = 0.001% HB2 CYS 121 - HN VAL 87 14.72 +/- 2.93 0.167% * 0.0995% (0.15 0.02 0.02) = 0.001% HG3 GLU- 64 - HN VAL 87 27.93 +/- 3.04 0.000% * 0.2890% (0.45 0.02 0.02) = 0.000% HA1 GLY 58 - HN VAL 87 30.59 +/- 2.44 0.000% * 0.3602% (0.56 0.02 0.02) = 0.000% HG3 GLU- 50 - HN VAL 87 32.00 +/- 3.25 0.000% * 0.1990% (0.31 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 876 (7.31, 7.66, 116.50 ppm): 7 chemical-shift based assignments, quality = 0.964, support = 3.94, residual support = 14.9: * HN ARG+ 84 - HN TYR 83 2.70 +/- 0.63 99.976% * 98.1057% (0.96 3.94 14.87) = 100.000% kept QD PHE 34 - HN TYR 83 16.73 +/- 2.68 0.009% * 0.4623% (0.90 0.02 0.02) = 0.000% QE PHE 34 - HN TYR 83 16.32 +/- 2.08 0.007% * 0.2311% (0.45 0.02 0.02) = 0.000% HN VAL 47 - HN TYR 83 19.89 +/- 1.99 0.002% * 0.4877% (0.94 0.02 0.02) = 0.000% HZ PHE 34 - HN TYR 83 18.29 +/- 2.06 0.003% * 0.2311% (0.45 0.02 0.02) = 0.000% HN ILE 48 - HN TYR 83 20.47 +/- 2.21 0.002% * 0.2509% (0.49 0.02 0.02) = 0.000% HZ2 TRP 51 - HN TYR 83 23.07 +/- 3.81 0.002% * 0.2311% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 877 (7.66, 7.66, 116.50 ppm): 1 diagonal assignment: * HN TYR 83 - HN TYR 83 (0.92) kept Peak 878 (2.32, 7.66, 116.50 ppm): 6 chemical-shift based assignments, quality = 0.8, support = 4.82, residual support = 71.3: * O HB2 TYR 83 - HN TYR 83 3.00 +/- 0.51 99.839% * 98.6591% (0.80 4.82 71.29) = 99.999% kept HB3 PRO 86 - HN TYR 83 10.32 +/- 1.11 0.101% * 0.4832% (0.94 0.02 0.02) = 0.000% HB2 PRO 86 - HN TYR 83 11.49 +/- 1.07 0.050% * 0.1576% (0.31 0.02 0.02) = 0.000% HG3 GLU- 64 - HN TYR 83 18.61 +/- 2.97 0.008% * 0.3304% (0.65 0.02 0.02) = 0.000% HA1 GLY 58 - HN TYR 83 22.57 +/- 2.91 0.002% * 0.2802% (0.55 0.02 0.02) = 0.000% HG3 GLU- 50 - HN TYR 83 26.78 +/- 2.69 0.000% * 0.0895% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 879 (7.05, 7.66, 116.50 ppm): 2 chemical-shift based assignments, quality = 0.866, support = 5.61, residual support = 71.3: * QD TYR 83 - HN TYR 83 2.36 +/- 0.56 99.965% * 99.6325% (0.87 5.61 71.29) = 100.000% kept QE PHE 21 - HN TYR 83 11.77 +/- 2.48 0.035% * 0.3675% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.36, 7.66, 116.50 ppm): 1 chemical-shift based assignment, quality = 0.999, support = 4.82, residual support = 71.3: * O HB3 TYR 83 - HN TYR 83 3.62 +/- 0.20 100.000% *100.0000% (1.00 4.82 71.29) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 881 (4.21, 7.66, 116.50 ppm): 11 chemical-shift based assignments, quality = 0.725, support = 4.29, residual support = 24.3: * O HA ASP- 82 - HN TYR 83 3.41 +/- 0.31 99.296% * 96.3278% (0.73 4.29 24.32) = 99.998% kept HA GLU- 18 - HN TYR 83 11.46 +/- 2.41 0.663% * 0.3255% (0.53 0.02 0.02) = 0.002% HA LYS+ 110 - HN TYR 83 16.99 +/- 2.11 0.010% * 0.5549% (0.90 0.02 0.02) = 0.000% HA GLU- 64 - HN TYR 83 19.21 +/- 3.87 0.009% * 0.2774% (0.45 0.02 0.02) = 0.000% HA GLU- 109 - HN TYR 83 19.57 +/- 2.21 0.004% * 0.5853% (0.94 0.02 0.02) = 0.000% HA ALA 42 - HN TYR 83 20.76 +/- 1.77 0.003% * 0.5367% (0.87 0.02 0.02) = 0.000% HA LYS+ 44 - HN TYR 83 17.17 +/- 1.87 0.009% * 0.1282% (0.21 0.02 0.02) = 0.000% HA MET 126 - HN TYR 83 23.13 +/- 5.83 0.004% * 0.1377% (0.22 0.02 0.02) = 0.000% HB3 SER 49 - HN TYR 83 24.99 +/- 2.26 0.001% * 0.5711% (0.92 0.02 0.02) = 0.000% HA SER 49 - HN TYR 83 24.93 +/- 2.16 0.001% * 0.3011% (0.49 0.02 0.02) = 0.000% HA GLU- 54 - HN TYR 83 29.74 +/- 3.87 0.000% * 0.2543% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 882 (2.16, 7.66, 116.50 ppm): 11 chemical-shift based assignments, quality = 0.725, support = 4.6, residual support = 24.3: * HB2 ASP- 82 - HN TYR 83 3.52 +/- 0.84 93.210% * 97.4355% (0.73 4.60 24.32) = 99.971% kept HG2 PRO 104 - HN TYR 83 9.08 +/- 2.65 2.427% * 0.5817% (1.00 0.02 0.02) = 0.016% HB3 PRO 104 - HN TYR 83 10.19 +/- 2.31 1.511% * 0.3067% (0.53 0.02 0.02) = 0.005% HB3 LYS+ 78 - HN TYR 83 7.70 +/- 0.91 1.338% * 0.3067% (0.53 0.02 2.70) = 0.005% HB3 GLU- 75 - HN TYR 83 10.03 +/- 1.33 0.509% * 0.2779% (0.48 0.02 0.02) = 0.002% HG2 GLN 102 - HN TYR 83 11.94 +/- 2.46 0.299% * 0.4455% (0.76 0.02 0.02) = 0.001% HG3 GLN 102 - HN TYR 83 12.33 +/- 2.54 0.365% * 0.1621% (0.28 0.02 0.02) = 0.001% HB VAL 99 - HN TYR 83 10.78 +/- 2.14 0.326% * 0.1454% (0.25 0.02 0.02) = 0.001% HB2 ASP- 28 - HN TYR 83 20.52 +/- 3.96 0.007% * 0.0900% (0.15 0.02 0.02) = 0.000% HB VAL 47 - HN TYR 83 18.95 +/- 2.34 0.007% * 0.0900% (0.15 0.02 0.02) = 0.000% HA1 GLY 58 - HN TYR 83 22.57 +/- 2.91 0.003% * 0.1586% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 883 (2.64, 7.66, 116.50 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 4.29, residual support = 24.3: * HB3 ASP- 82 - HN TYR 83 3.31 +/- 0.67 99.749% * 99.1743% (0.98 4.29 24.32) = 100.000% kept HE2 LYS+ 20 - HN TYR 83 15.37 +/- 3.42 0.212% * 0.1312% (0.28 0.02 0.02) = 0.000% HE2 LYS+ 120 - HN TYR 83 17.72 +/- 4.66 0.035% * 0.1051% (0.22 0.02 0.02) = 0.000% HA1 GLY 58 - HN TYR 83 22.57 +/- 2.91 0.002% * 0.4718% (1.00 0.02 0.02) = 0.000% HB2 ASP- 25 - HN TYR 83 23.52 +/- 3.92 0.002% * 0.1177% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 884 (7.53, 7.66, 116.50 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 4.61, residual support = 24.3: * T HN ASP- 82 - HN TYR 83 2.78 +/- 0.28 100.000% *100.0000% (0.96 4.61 24.32) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 885 (1.98, 8.30, 116.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 886 (5.28, 8.30, 116.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 887 (7.39, 7.40, 116.14 ppm): 1 diagonal assignment: * HN GLU- 64 - HN GLU- 64 (0.96) kept Peak 888 (2.03, 7.40, 116.14 ppm): 16 chemical-shift based assignments, quality = 0.643, support = 3.24, residual support = 10.5: * HG2 GLU- 64 - HN GLU- 64 3.05 +/- 0.77 87.621% * 90.8642% (0.64 3.24 10.48) = 99.922% kept HB VAL 62 - HN GLU- 64 5.00 +/- 0.64 11.633% * 0.4910% (0.56 0.02 7.35) = 0.072% HB2 LYS+ 44 - HN GLU- 64 8.70 +/- 0.97 0.426% * 0.8370% (0.96 0.02 0.02) = 0.004% HB3 GLU- 45 - HN GLU- 64 10.71 +/- 1.70 0.101% * 0.8596% (0.99 0.02 0.02) = 0.001% HB2 GLU- 45 - HN GLU- 64 9.92 +/- 1.86 0.196% * 0.2677% (0.31 0.02 0.02) = 0.001% HB3 PRO 31 - HN GLU- 64 14.93 +/- 1.00 0.013% * 0.8370% (0.96 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLU- 64 17.28 +/- 2.20 0.006% * 0.4221% (0.48 0.02 0.02) = 0.000% HB2 GLU- 18 - HN GLU- 64 21.94 +/- 1.67 0.001% * 0.4910% (0.56 0.02 0.02) = 0.000% HB2 PRO 112 - HN GLU- 64 25.25 +/- 2.95 0.001% * 0.7778% (0.89 0.02 0.02) = 0.000% HB3 PRO 112 - HN GLU- 64 25.26 +/- 3.05 0.001% * 0.7244% (0.83 0.02 0.02) = 0.000% HB3 LYS+ 110 - HN GLU- 64 26.89 +/- 3.40 0.000% * 0.6945% (0.80 0.02 0.02) = 0.000% HB VAL 105 - HN GLU- 64 26.03 +/- 3.46 0.001% * 0.4221% (0.48 0.02 0.02) = 0.000% HB3 GLU- 107 - HN GLU- 64 29.57 +/- 4.07 0.000% * 0.8006% (0.92 0.02 0.02) = 0.000% HG3 PRO 86 - HN GLU- 64 28.00 +/- 2.45 0.000% * 0.4910% (0.56 0.02 0.02) = 0.000% HG2 PRO 116 - HN GLU- 64 30.56 +/- 2.66 0.000% * 0.6945% (0.80 0.02 0.02) = 0.000% HG2 PRO 86 - HN GLU- 64 27.69 +/- 2.52 0.000% * 0.3255% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 889 (2.30, 7.40, 116.14 ppm): 5 chemical-shift based assignments, quality = 0.941, support = 3.91, residual support = 10.5: * HG3 GLU- 64 - HN GLU- 64 2.56 +/- 0.53 99.574% * 98.7826% (0.94 3.91 10.48) = 99.999% kept HA1 GLY 58 - HN GLU- 64 7.11 +/- 1.01 0.420% * 0.2730% (0.51 0.02 0.02) = 0.001% HB2 TYR 83 - HN GLU- 64 19.24 +/- 2.64 0.005% * 0.0825% (0.15 0.02 0.02) = 0.000% HB2 PRO 86 - HN GLU- 64 29.14 +/- 2.71 0.000% * 0.5160% (0.96 0.02 0.02) = 0.000% HB3 PRO 86 - HN GLU- 64 28.04 +/- 2.86 0.000% * 0.3459% (0.64 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 890 (7.82, 7.40, 116.14 ppm): 3 chemical-shift based assignments, quality = 0.941, support = 4.78, residual support = 19.9: * T HN LYS+ 63 - HN GLU- 64 3.09 +/- 0.71 99.985% * 99.5472% (0.94 4.78 19.94) = 100.000% kept HN LYS+ 55 - HN GLU- 64 14.92 +/- 1.37 0.015% * 0.3026% (0.68 0.02 0.02) = 0.000% HN ALA 93 - HN GLU- 64 30.71 +/- 2.01 0.000% * 0.1502% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 891 (7.57, 7.40, 116.14 ppm): 3 chemical-shift based assignments, quality = 0.995, support = 4.16, residual support = 22.0: * T HN VAL 65 - HN GLU- 64 3.58 +/- 0.75 99.987% * 99.2909% (1.00 4.16 22.02) = 100.000% kept HN LYS+ 78 - HN GLU- 64 18.76 +/- 3.43 0.013% * 0.2322% (0.48 0.02 0.02) = 0.000% HD22 ASN 119 - HN GLU- 64 34.69 +/- 4.56 0.000% * 0.4769% (1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 892 (4.25, 7.40, 116.14 ppm): 17 chemical-shift based assignments, quality = 0.22, support = 2.18, residual support = 21.9: * HA VAL 65 - HN GLU- 64 4.98 +/- 0.47 79.791% * 75.7177% (0.22 2.19 22.02) = 99.445% kept HA PRO 59 - HN GLU- 64 8.86 +/- 1.67 7.879% * 3.1074% (1.00 0.02 0.02) = 0.403% HD3 PRO 59 - HN GLU- 64 8.21 +/- 1.38 10.017% * 0.5442% (0.17 0.02 0.02) = 0.090% HA GLU- 56 - HN GLU- 64 11.42 +/- 1.45 0.834% * 2.3748% (0.76 0.02 0.02) = 0.033% HA SER 49 - HN GLU- 64 13.24 +/- 1.20 0.292% * 2.0102% (0.64 0.02 0.02) = 0.010% HA ALA 42 - HN GLU- 64 11.66 +/- 1.49 0.661% * 0.8640% (0.28 0.02 0.02) = 0.009% HA GLU- 54 - HN GLU- 64 15.90 +/- 1.46 0.085% * 2.2565% (0.72 0.02 0.02) = 0.003% HA GLU- 75 - HN GLU- 64 16.56 +/- 2.59 0.102% * 1.6349% (0.52 0.02 0.02) = 0.003% HB3 SER 49 - HN GLU- 64 14.31 +/- 1.94 0.235% * 0.6918% (0.22 0.02 0.02) = 0.003% HA PRO 52 - HN GLU- 64 17.26 +/- 1.41 0.056% * 0.5442% (0.17 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 64 21.82 +/- 1.52 0.013% * 1.8848% (0.60 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLU- 64 21.88 +/- 2.76 0.017% * 0.7748% (0.25 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 64 27.16 +/- 2.32 0.004% * 2.6955% (0.86 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 64 30.82 +/- 4.04 0.002% * 3.1006% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN GLU- 64 24.56 +/- 2.47 0.007% * 0.5442% (0.17 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 64 27.90 +/- 3.93 0.005% * 0.7748% (0.25 0.02 0.02) = 0.000% HA ALA 91 - HN GLU- 64 34.13 +/- 2.09 0.001% * 0.4795% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.80, 7.40, 116.14 ppm): 13 chemical-shift based assignments, quality = 0.722, support = 3.52, residual support = 19.9: * HB3 LYS+ 63 - HN GLU- 64 3.55 +/- 0.97 97.685% * 94.0630% (0.72 3.52 19.94) = 99.983% kept HB3 LYS+ 44 - HN GLU- 64 8.30 +/- 0.68 1.886% * 0.7291% (0.99 0.02 0.02) = 0.015% HD3 LYS+ 72 - HN GLU- 64 11.79 +/- 1.99 0.255% * 0.5053% (0.68 0.02 0.02) = 0.001% HG2 PRO 31 - HN GLU- 64 13.08 +/- 1.03 0.115% * 0.4165% (0.56 0.02 0.02) = 0.001% HB3 ARG+ 53 - HN GLU- 64 16.20 +/- 2.08 0.051% * 0.1288% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 113 - HN GLU- 64 25.22 +/- 1.74 0.002% * 0.6597% (0.89 0.02 0.02) = 0.000% HB2 GLU- 109 - HN GLU- 64 30.70 +/- 4.40 0.001% * 0.5890% (0.80 0.02 0.02) = 0.000% HB3 GLU- 18 - HN GLU- 64 22.65 +/- 1.73 0.003% * 0.1288% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 108 - HN GLU- 64 31.01 +/- 4.24 0.001% * 0.6791% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 117 - HN GLU- 64 34.37 +/- 2.77 0.000% * 0.6597% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 117 - HN GLU- 64 34.44 +/- 2.58 0.000% * 0.6959% (0.94 0.02 0.02) = 0.000% HB3 PRO 116 - HN GLU- 64 31.83 +/- 2.46 0.000% * 0.3870% (0.52 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN GLU- 64 36.10 +/- 2.58 0.000% * 0.3581% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 894 (0.70, 7.40, 116.14 ppm): 10 chemical-shift based assignments, quality = 0.134, support = 1.84, residual support = 7.29: * QG1 VAL 62 - HN GLU- 64 3.88 +/- 1.21 90.813% * 67.8690% (0.13 1.85 7.35) = 99.312% kept HG2 PRO 59 - HN GLU- 64 8.97 +/- 1.82 3.867% * 5.3955% (0.99 0.02 0.02) = 0.336% QG2 ILE 48 - HN GLU- 64 7.81 +/- 0.85 3.264% * 4.3300% (0.80 0.02 0.02) = 0.228% HG LEU 67 - HN GLU- 64 10.03 +/- 1.21 1.067% * 5.3597% (0.99 0.02 0.02) = 0.092% QG2 VAL 40 - HN GLU- 64 11.60 +/- 1.70 0.319% * 1.8445% (0.34 0.02 0.02) = 0.009% QG2 ILE 101 - HN GLU- 64 14.13 +/- 1.96 0.112% * 4.8496% (0.89 0.02 0.02) = 0.009% QD1 ILE 68 - HN GLU- 64 11.35 +/- 0.94 0.413% * 0.9470% (0.17 0.02 0.02) = 0.006% QD1 ILE 19 - HN GLU- 64 13.73 +/- 1.04 0.107% * 3.4981% (0.64 0.02 0.02) = 0.006% HG12 ILE 19 - HN GLU- 64 17.35 +/- 1.13 0.028% * 2.8450% (0.52 0.02 0.02) = 0.001% QG2 VAL 94 - HN GLU- 64 20.94 +/- 2.04 0.010% * 3.0615% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 895 (8.17, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 896 (4.36, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 897 (7.79, 8.17, 116.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 898 (7.76, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 899 (3.73, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 900 (2.24, 7.76, 116.12 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 901 (7.58, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 902 (3.88, 8.26, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 903 (7.53, 7.53, 115.71 ppm): 1 diagonal assignment: * HN ASP- 82 - HN ASP- 82 (0.96) kept Peak 904 (2.63, 7.53, 115.71 ppm): 5 chemical-shift based assignments, quality = 0.961, support = 4.0, residual support = 36.0: * O HB3 ASP- 82 - HN ASP- 82 2.38 +/- 0.30 99.987% * 98.9288% (0.96 4.00 36.00) = 100.000% kept HE2 LYS+ 20 - HN ASP- 82 16.75 +/- 4.40 0.012% * 0.2456% (0.48 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 82 23.21 +/- 4.35 0.000% * 0.5044% (0.98 0.02 0.02) = 0.000% HB2 ASP- 25 - HN ASP- 82 23.99 +/- 5.66 0.000% * 0.2262% (0.44 0.02 0.02) = 0.000% HB3 ASP- 36 - HN ASP- 82 25.22 +/- 3.99 0.000% * 0.0950% (0.18 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 905 (2.15, 7.53, 115.71 ppm): 10 chemical-shift based assignments, quality = 0.302, support = 3.74, residual support = 36.0: * O HB2 ASP- 82 - HN ASP- 82 2.98 +/- 0.51 97.593% * 92.3965% (0.30 3.74 36.00) = 99.967% kept HB3 LYS+ 78 - HN ASP- 82 6.77 +/- 0.78 1.106% * 1.4785% (0.90 0.02 3.11) = 0.018% HG2 PRO 104 - HN ASP- 82 10.28 +/- 3.41 0.795% * 1.2825% (0.78 0.02 0.02) = 0.011% HB3 GLU- 75 - HN ASP- 82 10.86 +/- 1.87 0.104% * 0.9461% (0.58 0.02 0.02) = 0.001% HB3 PRO 104 - HN ASP- 82 11.57 +/- 2.94 0.256% * 0.2805% (0.17 0.02 0.02) = 0.001% HG3 GLN 102 - HN ASP- 82 13.00 +/- 2.93 0.061% * 1.1002% (0.67 0.02 0.02) = 0.001% HG2 GLN 102 - HN ASP- 82 12.65 +/- 2.81 0.070% * 0.5463% (0.33 0.02 0.02) = 0.000% HB2 ASP- 28 - HN ASP- 82 21.59 +/- 5.34 0.009% * 0.7796% (0.48 0.02 0.02) = 0.000% HB VAL 47 - HN ASP- 82 20.07 +/- 3.66 0.004% * 0.7796% (0.48 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 82 23.21 +/- 4.35 0.001% * 0.4103% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 906 (4.19, 7.53, 115.71 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 3.44, residual support = 36.0: * O HA ASP- 82 - HN ASP- 82 2.79 +/- 0.08 99.882% * 97.3833% (0.71 3.44 36.00) = 99.999% kept HA VAL 73 - HN ASP- 82 11.89 +/- 3.12 0.108% * 0.5356% (0.67 0.02 0.02) = 0.001% HA MET 126 - HN ASP- 82 23.30 +/- 6.84 0.003% * 0.7728% (0.97 0.02 0.02) = 0.000% HA GLU- 64 - HN ASP- 82 19.45 +/- 5.00 0.003% * 0.7376% (0.93 0.02 0.02) = 0.000% HA LYS+ 44 - HN ASP- 82 18.28 +/- 3.11 0.002% * 0.2211% (0.28 0.02 0.02) = 0.000% HA GLU- 109 - HN ASP- 82 20.78 +/- 2.78 0.001% * 0.3496% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 907 (1.64, 7.53, 115.71 ppm): 9 chemical-shift based assignments, quality = 0.71, support = 2.58, residual support = 2.29: * HG3 ARG+ 84 - HN ASP- 82 4.73 +/- 0.61 62.844% * 95.6766% (0.71 2.58 2.30) = 99.789% kept HG3 LYS+ 78 - HN ASP- 82 5.62 +/- 0.97 29.653% * 0.2020% (0.19 0.02 3.11) = 0.099% HB3 ARG+ 22 - HN ASP- 82 14.94 +/- 6.49 6.027% * 0.9852% (0.95 0.02 0.02) = 0.099% HB ILE 100 - HN ASP- 82 12.94 +/- 2.76 0.571% * 0.4577% (0.44 0.02 0.02) = 0.004% HG12 ILE 101 - HN ASP- 82 11.87 +/- 2.52 0.524% * 0.4577% (0.44 0.02 0.02) = 0.004% HB3 MET 97 - HN ASP- 82 13.30 +/- 1.81 0.176% * 0.9423% (0.90 0.02 0.02) = 0.003% HG LEU 23 - HN ASP- 82 19.31 +/- 5.45 0.122% * 0.5371% (0.52 0.02 0.02) = 0.001% HB2 LEU 67 - HN ASP- 82 15.97 +/- 2.00 0.059% * 0.4577% (0.44 0.02 0.02) = 0.000% HB3 MET 126 - HN ASP- 82 24.32 +/- 7.04 0.025% * 0.2838% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 2 structures by 0.04 A, kept. Peak 908 (8.24, 7.53, 115.71 ppm): 8 chemical-shift based assignments, quality = 0.961, support = 3.07, residual support = 8.79: * T HN LYS+ 81 - HN ASP- 82 2.74 +/- 0.12 99.919% * 97.0267% (0.96 3.07 8.79) = 100.000% kept HN LEU 67 - HN ASP- 82 14.06 +/- 2.73 0.015% * 0.6330% (0.96 0.02 0.02) = 0.000% HN VAL 94 - HN ASP- 82 12.18 +/- 3.05 0.034% * 0.1795% (0.27 0.02 0.02) = 0.000% HN VAL 105 - HN ASP- 82 13.08 +/- 2.84 0.022% * 0.1610% (0.24 0.02 0.02) = 0.000% HN ASP- 115 - HN ASP- 82 14.79 +/- 1.48 0.006% * 0.4177% (0.63 0.02 0.02) = 0.000% T HN THR 106 - HN ASP- 82 16.67 +/- 2.83 0.004% * 0.4689% (0.71 0.02 0.02) = 0.000% HN GLY 58 - HN ASP- 82 25.15 +/- 4.79 0.001% * 0.5961% (0.90 0.02 0.02) = 0.000% HN SER 49 - HN ASP- 82 23.71 +/- 3.43 0.000% * 0.5171% (0.78 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 909 (9.03, 7.53, 115.71 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 1.5, residual support = 8.64: * T HN THR 79 - HN ASP- 82 3.89 +/- 0.43 99.949% * 98.6726% (0.97 1.50 8.64) = 99.999% kept HN GLY 30 - HN ASP- 82 18.54 +/- 3.94 0.051% * 1.3274% (0.98 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 910 (7.69, 7.53, 115.71 ppm): 1 chemical-shift based assignment, quality = 0.368, support = 4.61, residual support = 24.3: * T HN TYR 83 - HN ASP- 82 2.78 +/- 0.28 100.000% *100.0000% (0.37 4.61 24.32) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 911 (8.11, 8.11, 115.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 912 (4.34, 8.11, 115.32 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 913 (9.02, 9.03, 115.09 ppm): 1 diagonal assignment: * HN GLY 30 - HN GLY 30 (0.89) kept Peak 914 (4.30, 9.03, 115.09 ppm): 11 chemical-shift based assignments, quality = 0.644, support = 2.01, residual support = 9.11: * O HA ILE 29 - HN GLY 30 2.26 +/- 0.06 99.993% * 93.1816% (0.64 2.01 9.11) = 100.000% kept HD3 PRO 59 - HN GLY 30 14.98 +/- 1.68 0.002% * 0.4420% (0.31 0.02 0.02) = 0.000% HA VAL 65 - HN GLY 30 14.27 +/- 1.53 0.002% * 0.3571% (0.25 0.02 0.02) = 0.000% HA PRO 52 - HN GLY 30 15.46 +/- 1.75 0.001% * 0.4420% (0.31 0.02 0.02) = 0.000% HA PRO 112 - HN GLY 30 17.35 +/- 1.96 0.001% * 0.5375% (0.37 0.02 0.02) = 0.000% HA PRO 104 - HN GLY 30 20.02 +/- 2.16 0.000% * 1.3219% (0.92 0.02 0.02) = 0.000% HA ARG+ 84 - HN GLY 30 17.04 +/- 1.92 0.001% * 0.3188% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN GLY 30 17.99 +/- 1.67 0.000% * 0.4420% (0.31 0.02 0.02) = 0.000% HA THR 106 - HN GLY 30 23.52 +/- 2.54 0.000% * 1.1467% (0.80 0.02 0.02) = 0.000% HA LEU 90 - HN GLY 30 25.78 +/- 2.61 0.000% * 1.3219% (0.92 0.02 0.02) = 0.000% HA ALA 91 - HN GLY 30 26.37 +/- 2.12 0.000% * 0.4885% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 915 (3.47, 9.03, 115.09 ppm): 6 chemical-shift based assignments, quality = 0.5, support = 1.34, residual support = 1.83: HD3 PRO 31 - HN GLY 30 3.63 +/- 0.37 20.321% * 78.7787% (1.00 2.67 3.65) = 50.268% kept * O HA1 GLY 30 - HN GLY 30 2.84 +/- 0.06 79.451% * 19.9334% (0.25 2.71 8.37) = 49.731% HA ILE 48 - HN GLY 30 7.90 +/- 0.76 0.215% * 0.1609% (0.27 0.02 0.02) = 0.001% HA VAL 62 - HN GLY 30 12.78 +/- 1.03 0.011% * 0.1316% (0.22 0.02 0.02) = 0.000% HA1 GLY 71 - HN GLY 30 17.71 +/- 1.24 0.001% * 0.5896% (0.99 0.02 0.02) = 0.000% HA VAL 80 - HN GLY 30 18.97 +/- 2.41 0.001% * 0.4059% (0.68 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 916 (0.94, 9.03, 115.09 ppm): 10 chemical-shift based assignments, quality = 0.975, support = 2.89, residual support = 9.11: * QG2 ILE 29 - HN GLY 30 2.78 +/- 0.58 93.785% * 95.0797% (0.98 2.89 9.11) = 99.954% kept HG12 ILE 29 - HN GLY 30 4.92 +/- 0.40 5.292% * 0.6721% (1.00 0.02 9.11) = 0.040% HG12 ILE 68 - HN GLY 30 7.05 +/- 0.95 0.609% * 0.6588% (0.98 0.02 0.02) = 0.004% QG2 VAL 62 - HN GLY 30 8.86 +/- 0.86 0.157% * 0.6706% (0.99 0.02 0.02) = 0.001% QG2 VAL 99 - HN GLY 30 10.16 +/- 1.67 0.123% * 0.4880% (0.72 0.02 0.02) = 0.001% QD1 LEU 17 - HN GLY 30 12.94 +/- 1.13 0.021% * 0.5614% (0.83 0.02 0.02) = 0.000% HG LEU 74 - HN GLY 30 15.89 +/- 1.23 0.005% * 0.4587% (0.68 0.02 0.02) = 0.000% QG1 VAL 105 - HN GLY 30 17.51 +/- 2.73 0.004% * 0.5830% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 63 - HN GLY 30 17.99 +/- 1.55 0.002% * 0.6204% (0.92 0.02 0.02) = 0.000% QG2 VAL 73 - HN GLY 30 17.36 +/- 1.08 0.002% * 0.2074% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.71, 9.03, 115.09 ppm): 5 chemical-shift based assignments, quality = 0.941, support = 2.97, residual support = 8.36: * O HA2 GLY 30 - HN GLY 30 2.75 +/- 0.08 91.060% * 99.0026% (0.94 2.97 8.37) = 99.952% kept HA PRO 31 - HN GLY 30 4.08 +/- 0.11 8.934% * 0.4838% (0.68 0.02 3.65) = 0.048% HA THR 61 - HN GLY 30 14.61 +/- 1.35 0.005% * 0.2174% (0.31 0.02 0.02) = 0.000% HA ASN 89 - HN GLY 30 26.44 +/- 3.42 0.000% * 0.1394% (0.20 0.02 0.02) = 0.000% HA ASN 119 - HN GLY 30 27.17 +/- 2.43 0.000% * 0.1568% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 919 (8.81, 9.03, 115.09 ppm): 5 chemical-shift based assignments, quality = 0.705, support = 0.0195, residual support = 0.461: HN LYS+ 32 - HN GLY 30 6.10 +/- 0.21 96.103% * 28.0672% (0.72 0.02 0.47) = 97.608% kept HN SER 69 - HN GLY 30 11.23 +/- 0.77 2.654% * 13.1846% (0.34 0.02 0.02) = 1.266% HN ASN 57 - HN GLY 30 14.25 +/- 1.56 0.767% * 32.2850% (0.83 0.02 0.02) = 0.896% HN LYS+ 60 - HN GLY 30 16.99 +/- 1.42 0.243% * 18.8140% (0.48 0.02 0.02) = 0.165% HN THR 95 - HN GLY 30 16.97 +/- 1.00 0.233% * 7.6492% (0.20 0.02 0.02) = 0.065% Distance limit 5.50 A violated in 20 structures by 0.60 A, eliminated. Peak unassigned. Peak 921 (4.06, 8.23, 114.86 ppm): 5 chemical-shift based assignments, quality = 0.986, support = 4.8, residual support = 21.3: * O HB2 SER 49 - HN SER 49 2.74 +/- 0.35 99.030% * 99.0185% (0.99 4.80 21.30) = 99.997% kept HA LYS+ 44 - HN SER 49 6.25 +/- 0.60 0.946% * 0.3496% (0.84 0.02 0.02) = 0.003% HA LYS+ 63 - HN SER 49 11.90 +/- 1.99 0.023% * 0.2694% (0.64 0.02 0.02) = 0.000% HB3 SER 85 - HN SER 49 25.44 +/- 2.55 0.000% * 0.2191% (0.52 0.02 0.02) = 0.000% HB3 SER 77 - HN SER 49 26.13 +/- 2.15 0.000% * 0.1433% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 922 (8.23, 8.23, 114.86 ppm): 1 diagonal assignment: * HN SER 49 - HN SER 49 (0.92) kept Peak 923 (1.72, 8.23, 114.86 ppm): 2 chemical-shift based assignments, quality = 0.995, support = 5.96, residual support = 53.6: * HB ILE 48 - HN SER 49 4.02 +/- 0.15 84.722% * 99.7571% (1.00 5.97 53.64) = 99.956% kept HB3 GLU- 50 - HN SER 49 5.75 +/- 0.98 15.278% * 0.2429% (0.72 0.02 4.58) = 0.044% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 924 (4.22, 8.23, 114.86 ppm): 12 chemical-shift based assignments, quality = 0.508, support = 3.4, residual support = 15.0: * O HA SER 49 - HN SER 49 2.59 +/- 0.31 67.321% * 52.1284% (0.72 4.83 21.30) = 70.334% kept O HB3 SER 49 - HN SER 49 3.18 +/- 0.53 32.014% * 46.2324% (1.00 3.11 21.30) = 29.664% HA ALA 42 - HN SER 49 7.00 +/- 0.65 0.184% * 0.2948% (0.99 0.02 0.02) = 0.001% HA LYS+ 44 - HN SER 49 6.25 +/- 0.60 0.394% * 0.0567% (0.19 0.02 0.02) = 0.000% HA PRO 59 - HN SER 49 8.95 +/- 1.75 0.068% * 0.0662% (0.22 0.02 0.02) = 0.000% HA GLU- 54 - HN SER 49 11.71 +/- 1.53 0.015% * 0.1924% (0.64 0.02 0.02) = 0.000% HA GLU- 64 - HN SER 49 14.14 +/- 1.08 0.003% * 0.0742% (0.25 0.02 0.02) = 0.000% HA GLU- 18 - HN SER 49 19.36 +/- 0.65 0.000% * 0.2273% (0.76 0.02 0.02) = 0.000% HA ASP- 82 - HN SER 49 22.98 +/- 4.21 0.000% * 0.1448% (0.48 0.02 0.02) = 0.000% HA LYS+ 110 - HN SER 49 28.38 +/- 4.08 0.000% * 0.2968% (0.99 0.02 0.02) = 0.000% HA GLU- 109 - HN SER 49 30.13 +/- 4.67 0.000% * 0.2273% (0.76 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 49 32.05 +/- 4.59 0.000% * 0.0589% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 925 (0.71, 8.23, 114.86 ppm): 11 chemical-shift based assignments, quality = 0.986, support = 7.41, residual support = 53.6: * QG2 ILE 48 - HN SER 49 3.31 +/- 0.71 99.183% * 98.6945% (0.99 7.41 53.64) = 99.999% kept HG2 PRO 59 - HN SER 49 10.42 +/- 1.13 0.248% * 0.2246% (0.83 0.02 0.02) = 0.001% QD1 ILE 68 - HN SER 49 10.24 +/- 0.58 0.193% * 0.1105% (0.41 0.02 0.02) = 0.000% QD1 ILE 19 - HN SER 49 10.50 +/- 0.65 0.160% * 0.0917% (0.34 0.02 0.02) = 0.000% QG2 VAL 40 - HN SER 49 11.64 +/- 0.44 0.078% * 0.1739% (0.64 0.02 0.02) = 0.000% HG LEU 67 - HN SER 49 13.43 +/- 1.11 0.041% * 0.2153% (0.80 0.02 0.02) = 0.000% HG12 ILE 19 - HN SER 49 13.77 +/- 0.66 0.032% * 0.0670% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN SER 49 13.32 +/- 1.34 0.050% * 0.0415% (0.15 0.02 0.02) = 0.000% QG2 ILE 101 - HN SER 49 17.98 +/- 1.86 0.008% * 0.2683% (0.99 0.02 0.02) = 0.000% QG2 VAL 94 - HN SER 49 20.84 +/- 0.93 0.003% * 0.0748% (0.28 0.02 0.02) = 0.000% HG LEU 74 - HN SER 49 19.03 +/- 1.41 0.005% * 0.0378% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 926 (7.29, 8.23, 114.86 ppm): 4 chemical-shift based assignments, quality = 0.986, support = 5.7, residual support = 53.6: * HN ILE 48 - HN SER 49 2.71 +/- 0.12 87.081% * 99.7437% (0.99 5.70 53.64) = 99.987% kept HN VAL 47 - HN SER 49 3.75 +/- 0.13 12.910% * 0.0881% (0.25 0.02 0.02) = 0.013% QD PHE 34 - HN SER 49 12.79 +/- 0.98 0.009% * 0.0699% (0.20 0.02 0.02) = 0.000% HN ARG+ 84 - HN SER 49 23.03 +/- 1.87 0.000% * 0.0982% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 927 (3.96, 8.23, 114.86 ppm): 7 chemical-shift based assignments, quality = 0.135, support = 6.33, residual support = 53.6: * O HA ILE 48 - HN SER 49 3.57 +/- 0.03 96.051% * 91.3479% (0.13 6.34 53.64) = 99.906% kept HA LYS+ 44 - HN SER 49 6.25 +/- 0.60 3.945% * 2.0951% (0.98 0.02 0.02) = 0.094% HB3 SER 77 - HN SER 49 26.13 +/- 2.15 0.001% * 2.0577% (0.96 0.02 0.02) = 0.000% HA1 GLY 114 - HN SER 49 25.64 +/- 1.73 0.001% * 1.2053% (0.56 0.02 0.02) = 0.000% HB THR 95 - HN SER 49 23.94 +/- 1.59 0.001% * 0.5919% (0.28 0.02 0.02) = 0.000% HA ALA 93 - HN SER 49 29.53 +/- 1.26 0.000% * 2.1101% (0.99 0.02 0.02) = 0.000% HA1 GLY 92 - HN SER 49 31.99 +/- 1.48 0.000% * 0.5919% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 928 (0.37, 8.23, 114.86 ppm): 3 chemical-shift based assignments, quality = 0.959, support = 5.55, residual support = 53.6: * HG13 ILE 48 - HN SER 49 3.15 +/- 1.10 40.084% * 99.8851% (0.96 5.56 53.64) = 99.914% kept HG12 ILE 48 - HN SER 49 3.02 +/- 1.05 51.438% * 0.0575% (0.15 0.02 53.64) = 0.074% QD1 ILE 48 - HN SER 49 4.12 +/- 0.55 8.478% * 0.0575% (0.15 0.02 53.64) = 0.012% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 929 (8.16, 8.16, 114.88 ppm): 1 diagonal assignment: * HN SER 41 - HN SER 41 (0.92) kept Peak 930 (3.81, 8.16, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 2.67, residual support = 2.67: * O HB3 SER 41 - HN SER 41 2.79 +/- 0.48 99.649% * 96.9084% (1.00 2.67 2.67) = 99.998% kept HA GLU- 45 - HN SER 41 9.08 +/- 0.57 0.141% * 0.7234% (1.00 0.02 0.02) = 0.001% HA LYS+ 44 - HN SER 41 8.31 +/- 0.26 0.198% * 0.2838% (0.39 0.02 0.02) = 0.001% HA ILE 48 - HN SER 41 13.79 +/- 0.45 0.011% * 0.4908% (0.68 0.02 0.02) = 0.000% HD3 PRO 112 - HN SER 41 22.60 +/- 1.80 0.001% * 0.6858% (0.94 0.02 0.02) = 0.000% HD3 PRO 116 - HN SER 41 26.48 +/- 2.34 0.000% * 0.5264% (0.73 0.02 0.02) = 0.000% HA2 GLY 92 - HN SER 41 29.11 +/- 2.55 0.000% * 0.3814% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 931 (4.78, 8.16, 114.88 ppm): 5 chemical-shift based assignments, quality = 0.308, support = 3.46, residual support = 23.3: * O HA VAL 40 - HN SER 41 3.55 +/- 0.04 99.997% * 94.8675% (0.31 3.46 23.29) = 100.000% kept HA LYS+ 113 - HN SER 41 22.60 +/- 1.96 0.002% * 1.2897% (0.73 0.02 0.02) = 0.000% HA ASP- 115 - HN SER 41 26.82 +/- 2.08 0.001% * 1.7604% (0.99 0.02 0.02) = 0.000% HA PRO 116 - HN SER 41 28.46 +/- 1.97 0.000% * 1.6396% (0.92 0.02 0.02) = 0.000% HA MET 118 - HN SER 41 30.35 +/- 2.88 0.000% * 0.4429% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 932 (7.72, 8.16, 114.88 ppm): 1 chemical-shift based assignment, quality = 0.896, support = 2.31, residual support = 7.52: * T HN ALA 42 - HN SER 41 2.40 +/- 0.07 100.000% *100.0000% (0.90 2.31 7.52) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 933 (8.70, 8.16, 114.88 ppm): 1 chemical-shift based assignment, quality = 0.763, support = 4.07, residual support = 23.3: * T HN VAL 40 - HN SER 41 2.66 +/- 0.08 100.000% *100.0000% (0.76 4.07 23.29) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.23, 8.16, 114.88 ppm): 13 chemical-shift based assignments, quality = 0.763, support = 1.31, residual support = 7.51: * HA ALA 42 - HN SER 41 5.00 +/- 0.06 94.207% * 87.7683% (0.76 1.31 7.52) = 99.966% kept HA LYS+ 44 - HN SER 41 8.31 +/- 0.26 4.563% * 0.2771% (0.16 0.02 0.02) = 0.015% HA SER 49 - HN SER 41 13.16 +/- 1.07 0.329% * 1.7540% (1.00 0.02 0.02) = 0.007% HB3 SER 49 - HN SER 41 12.95 +/- 1.39 0.411% * 1.2075% (0.69 0.02 0.02) = 0.006% HA PRO 59 - HN SER 41 14.82 +/- 2.12 0.205% * 1.2075% (0.69 0.02 0.02) = 0.003% HA GLU- 18 - HN SER 41 18.26 +/- 0.88 0.042% * 1.7424% (0.99 0.02 0.02) = 0.001% HA GLU- 56 - HN SER 41 16.21 +/- 2.07 0.134% * 0.4888% (0.28 0.02 0.02) = 0.001% HA GLU- 54 - HN SER 41 22.05 +/- 1.67 0.015% * 1.7540% (1.00 0.02 0.02) = 0.000% HA GLU- 75 - HN SER 41 17.42 +/- 1.16 0.058% * 0.2379% (0.14 0.02 0.02) = 0.000% HA LYS+ 110 - HN SER 41 25.13 +/- 3.11 0.008% * 1.2765% (0.73 0.02 0.02) = 0.000% HA LYS+ 108 - HN SER 41 27.42 +/- 4.90 0.009% * 1.1372% (0.65 0.02 0.02) = 0.000% HA GLU- 109 - HN SER 41 26.28 +/- 4.64 0.011% * 0.4888% (0.28 0.02 0.02) = 0.000% HA2 GLY 114 - HN SER 41 24.09 +/- 1.57 0.008% * 0.6598% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 935 (2.48, 8.16, 114.88 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 4.01, residual support = 23.3: * HB VAL 40 - HN SER 41 3.81 +/- 0.41 99.891% * 98.8209% (0.94 4.01 23.29) = 100.000% kept HA1 GLY 58 - HN SER 41 13.09 +/- 0.77 0.072% * 0.4464% (0.86 0.02 0.02) = 0.000% HG3 PRO 35 - HN SER 41 15.12 +/- 0.85 0.033% * 0.4169% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 81 - HN SER 41 21.92 +/- 2.50 0.004% * 0.3158% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 936 (0.74, 8.16, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.725, support = 3.65, residual support = 23.3: * QG2 VAL 40 - HN SER 41 2.48 +/- 0.59 99.561% * 97.8851% (0.73 3.65 23.29) = 99.998% kept QD1 ILE 68 - HN SER 41 8.06 +/- 0.63 0.168% * 0.6812% (0.92 0.02 0.02) = 0.001% HG3 LYS+ 66 - HN SER 41 12.30 +/- 2.65 0.072% * 0.7233% (0.98 0.02 0.02) = 0.001% HG3 LYS+ 44 - HN SER 41 8.71 +/- 0.52 0.118% * 0.2278% (0.31 0.02 0.02) = 0.000% QG2 ILE 48 - HN SER 41 9.71 +/- 0.57 0.063% * 0.2052% (0.28 0.02 0.02) = 0.000% HG LEU 74 - HN SER 41 13.15 +/- 1.29 0.011% * 0.1315% (0.18 0.02 0.02) = 0.000% QG2 ILE 101 - HN SER 41 13.55 +/- 1.13 0.008% * 0.1460% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.37, 8.16, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.646, support = 2.51, residual support = 5.02: * QG2 THR 39 - HN SER 41 3.09 +/- 1.18 99.758% * 93.8220% (0.65 2.51 5.02) = 99.998% kept HG13 ILE 19 - HN SER 41 12.32 +/- 0.70 0.125% * 0.9641% (0.83 0.02 0.02) = 0.001% HG LEU 74 - HN SER 41 13.15 +/- 1.29 0.081% * 0.6091% (0.53 0.02 0.02) = 0.001% HB3 LYS+ 20 - HN SER 41 17.38 +/- 0.76 0.014% * 1.1517% (1.00 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN SER 41 19.16 +/- 0.78 0.007% * 1.0012% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN SER 41 20.90 +/- 3.05 0.004% * 0.9641% (0.83 0.02 0.02) = 0.000% QB ALA 91 - HN SER 41 24.19 +/- 2.79 0.003% * 1.1314% (0.98 0.02 0.02) = 0.000% HB2 LEU 17 - HN SER 41 19.99 +/- 2.06 0.007% * 0.3563% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 938 (8.81, 8.82, 115.02 ppm): 1 diagonal assignment: * HN ASN 57 - HN ASN 57 (0.86) kept Peak 940 (4.38, 8.82, 115.02 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 2.11, residual support = 6.21: * O HA ASN 57 - HN ASN 57 2.46 +/- 0.30 99.302% * 94.3058% (0.98 2.11 6.21) = 99.996% kept HA1 GLY 26 - HN ASN 57 7.71 +/- 1.49 0.374% * 0.2763% (0.30 0.02 0.02) = 0.001% HA2 GLY 26 - HN ASN 57 8.36 +/- 1.39 0.166% * 0.5791% (0.63 0.02 0.02) = 0.001% HA TRP 51 - HN ASN 57 8.43 +/- 1.26 0.106% * 0.8264% (0.90 0.02 0.14) = 0.001% HA LYS+ 60 - HN ASN 57 9.90 +/- 1.15 0.051% * 0.8775% (0.96 0.02 0.02) = 0.000% HA THR 38 - HN ASN 57 20.12 +/- 2.03 0.001% * 0.8264% (0.90 0.02 0.02) = 0.000% HA ALA 37 - HN ASN 57 24.03 +/- 1.95 0.000% * 0.8932% (0.98 0.02 0.02) = 0.000% HA THR 95 - HN ASN 57 28.12 +/- 1.77 0.000% * 0.4013% (0.44 0.02 0.02) = 0.000% HA SER 88 - HN ASN 57 36.78 +/- 2.99 0.000% * 0.5430% (0.59 0.02 0.02) = 0.000% HA LYS+ 117 - HN ASN 57 38.08 +/- 2.16 0.000% * 0.4710% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 941 (2.11, 8.82, 115.02 ppm): 13 chemical-shift based assignments, quality = 0.922, support = 3.72, residual support = 9.54: * HG3 GLU- 56 - HN ASN 57 4.02 +/- 0.77 71.212% * 81.8708% (0.99 4.00 10.27) = 92.887% kept HA1 GLY 58 - HN ASN 57 4.87 +/- 0.51 27.907% * 15.9923% (0.20 3.88 22.54) = 7.110% HB VAL 65 - HN ASN 57 13.56 +/- 3.79 0.358% * 0.2818% (0.68 0.02 0.02) = 0.002% HB VAL 47 - HN ASN 57 10.73 +/- 1.52 0.393% * 0.1140% (0.28 0.02 0.02) = 0.001% HB3 LEU 43 - HN ASN 57 15.08 +/- 1.48 0.036% * 0.4065% (0.99 0.02 0.02) = 0.000% HB2 ASP- 28 - HN ASN 57 15.02 +/- 1.63 0.051% * 0.1140% (0.28 0.02 0.02) = 0.000% HB2 LEU 43 - HN ASN 57 14.96 +/- 1.54 0.038% * 0.1399% (0.34 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ASN 57 25.22 +/- 2.58 0.002% * 0.3926% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 110 - HN ASN 57 32.12 +/- 5.15 0.001% * 0.1140% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 110 - HN ASN 57 32.42 +/- 5.42 0.001% * 0.0913% (0.22 0.02 0.02) = 0.000% HB VAL 87 - HN ASN 57 34.22 +/- 3.29 0.000% * 0.2653% (0.64 0.02 0.02) = 0.000% HG3 GLN 102 - HN ASN 57 28.97 +/- 3.15 0.001% * 0.0633% (0.15 0.02 0.02) = 0.000% HB VAL 125 - HN ASN 57 39.95 +/- 5.35 0.000% * 0.1539% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 942 (2.88, 8.82, 115.02 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 3.88, residual support = 22.5: * HA1 GLY 58 - HN ASN 57 4.87 +/- 0.51 99.977% * 99.5737% (0.73 3.88 22.54) = 100.000% kept HB2 HIS+ 98 - HN ASN 57 20.89 +/- 2.15 0.023% * 0.4263% (0.60 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 943 (8.23, 8.82, 115.02 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 2.91, residual support = 22.5: * T HN GLY 58 - HN ASN 57 2.62 +/- 0.46 99.424% * 96.1904% (0.89 2.91 22.54) = 99.996% kept HN SER 49 - HN ASN 57 7.53 +/- 1.82 0.539% * 0.7236% (0.98 0.02 0.02) = 0.004% HN GLU- 45 - HN ASN 57 10.51 +/- 1.64 0.033% * 0.3593% (0.48 0.02 0.02) = 0.000% HN LEU 67 - HN ASN 57 15.37 +/- 1.63 0.003% * 0.5911% (0.80 0.02 0.02) = 0.000% HN LYS+ 81 - HN ASN 57 27.93 +/- 5.11 0.000% * 0.5911% (0.80 0.02 0.02) = 0.000% HN VAL 105 - HN ASN 57 30.48 +/- 3.18 0.000% * 0.5361% (0.72 0.02 0.02) = 0.000% HN VAL 94 - HN ASN 57 31.83 +/- 1.55 0.000% * 0.5642% (0.76 0.02 0.02) = 0.000% HN THR 106 - HN ASN 57 32.53 +/- 4.73 0.000% * 0.1841% (0.25 0.02 0.02) = 0.000% HN ASP- 115 - HN ASN 57 31.96 +/- 2.25 0.000% * 0.1461% (0.20 0.02 0.02) = 0.000% HN LYS+ 117 - HN ASN 57 36.51 +/- 2.07 0.000% * 0.1139% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 945 (1.96, 8.82, 115.02 ppm): 11 chemical-shift based assignments, quality = 0.797, support = 1.04, residual support = 1.04: * HB3 LYS+ 55 - HN ASN 57 4.88 +/- 0.30 99.802% * 86.5825% (0.80 1.04 1.04) = 99.996% kept HG3 PRO 31 - HN ASN 57 14.80 +/- 1.42 0.172% * 1.7343% (0.83 0.02 0.02) = 0.003% HB VAL 73 - HN ASN 57 24.88 +/- 2.39 0.008% * 1.3432% (0.64 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ASN 57 26.43 +/- 2.62 0.006% * 1.2593% (0.60 0.02 0.02) = 0.000% HB3 GLU- 109 - HN ASN 57 34.52 +/- 5.62 0.003% * 2.0352% (0.98 0.02 0.02) = 0.000% HG3 PRO 104 - HN ASN 57 29.37 +/- 1.74 0.002% * 1.1755% (0.56 0.02 0.02) = 0.000% HG3 PRO 116 - HN ASN 57 33.36 +/- 2.10 0.001% * 2.0717% (0.99 0.02 0.02) = 0.000% HB VAL 122 - HN ASN 57 34.11 +/- 3.33 0.001% * 2.0579% (0.99 0.02 0.02) = 0.000% HG2 PRO 112 - HN ASN 57 29.66 +/- 2.66 0.002% * 0.7793% (0.37 0.02 0.02) = 0.000% HB2 PRO 116 - HN ASN 57 34.77 +/- 2.31 0.001% * 0.6408% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 108 - HN ASN 57 36.22 +/- 5.36 0.002% * 0.3204% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 946 (2.32, 8.82, 115.02 ppm): 6 chemical-shift based assignments, quality = 0.546, support = 3.88, residual support = 22.5: * HA1 GLY 58 - HN ASN 57 4.87 +/- 0.51 92.855% * 97.3684% (0.55 3.88 22.54) = 99.977% kept HG3 GLU- 64 - HN ASN 57 10.42 +/- 1.74 2.081% * 0.5916% (0.64 0.02 0.02) = 0.014% HG3 GLU- 50 - HN ASN 57 9.67 +/- 2.18 5.055% * 0.1602% (0.17 0.02 0.02) = 0.009% HB2 TYR 83 - HN ASN 57 25.29 +/- 2.47 0.006% * 0.7323% (0.80 0.02 0.02) = 0.000% HB3 PRO 86 - HN ASN 57 32.15 +/- 2.85 0.001% * 0.8652% (0.94 0.02 0.02) = 0.000% HB2 PRO 86 - HN ASN 57 33.05 +/- 2.43 0.001% * 0.2823% (0.31 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 947 (7.29, 7.30, 114.60 ppm): 1 diagonal assignment: * HN ILE 48 - HN ILE 48 (0.96) kept Peak 948 (0.38, 7.30, 114.60 ppm): 6 chemical-shift based assignments, quality = 0.555, support = 2.96, residual support = 77.0: * HG13 ILE 48 - HN ILE 48 3.63 +/- 0.58 20.450% * 73.5739% (0.98 5.22 135.80) = 56.725% kept HG12 ILE 48 - HN ILE 48 3.25 +/- 0.85 43.635% * 26.2726% (0.34 5.36 135.80) = 43.220% QD1 ILE 48 - HN ILE 48 3.70 +/- 0.32 10.059% * 0.0981% (0.34 0.02 135.80) = 0.037% HG13 ILE 48 - HZ2 TRP 51 5.02 +/- 1.46 9.305% * 0.0326% (0.11 0.02 2.89) = 0.011% QD1 ILE 48 - HZ2 TRP 51 4.27 +/- 0.92 8.283% * 0.0114% (0.04 0.02 2.89) = 0.004% HG12 ILE 48 - HZ2 TRP 51 5.30 +/- 1.62 8.267% * 0.0114% (0.04 0.02 2.89) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 949 (1.72, 7.30, 114.60 ppm): 4 chemical-shift based assignments, quality = 0.996, support = 5.86, residual support = 135.8: * O HB ILE 48 - HN ILE 48 3.19 +/- 0.55 59.013% * 99.6698% (1.00 5.86 135.80) = 99.970% kept HB ILE 48 - HZ2 TRP 51 3.89 +/- 1.13 40.101% * 0.0394% (0.12 0.02 2.89) = 0.027% HB3 GLU- 50 - HN ILE 48 7.16 +/- 1.62 0.742% * 0.2607% (0.76 0.02 1.80) = 0.003% HB3 GLU- 50 - HZ2 TRP 51 8.86 +/- 1.02 0.144% * 0.0302% (0.09 0.02 12.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 950 (1.46, 7.30, 114.60 ppm): 14 chemical-shift based assignments, quality = 0.504, support = 0.0139, residual support = 0.0139: HB3 LEU 67 - HN ILE 48 9.82 +/- 1.29 18.718% * 24.3986% (0.73 0.02 0.02) = 69.553% kept HG3 LYS+ 55 - HZ2 TRP 51 7.68 +/- 0.87 57.050% * 0.9696% (0.03 0.02 0.02) = 8.424% HG3 LYS+ 55 - HN ILE 48 11.53 +/- 1.11 5.714% * 8.3782% (0.25 0.02 0.02) = 7.291% HB3 LYS+ 60 - HN ILE 48 12.81 +/- 0.98 3.138% * 15.0639% (0.45 0.02 0.02) = 7.198% QB ALA 70 - HN ILE 48 13.05 +/- 1.63 3.132% * 6.6494% (0.20 0.02 0.02) = 3.172% HB3 LYS+ 60 - HZ2 TRP 51 11.87 +/- 2.11 8.700% * 1.7433% (0.05 0.02 0.02) = 2.310% HG LEU 74 - HN ILE 48 16.98 +/- 1.34 0.593% * 9.9796% (0.30 0.02 0.02) = 0.902% HB3 LEU 67 - HZ2 TRP 51 14.12 +/- 1.69 1.980% * 2.8235% (0.08 0.02 0.02) = 0.851% HD3 LYS+ 113 - HN ILE 48 21.25 +/- 1.79 0.135% * 7.4805% (0.22 0.02 0.02) = 0.153% QB ALA 70 - HZ2 TRP 51 17.42 +/- 1.66 0.516% * 0.7695% (0.02 0.02 0.02) = 0.060% HG LEU 74 - HZ2 TRP 51 19.82 +/- 1.82 0.239% * 1.1549% (0.03 0.02 0.02) = 0.042% HG LEU 90 - HN ILE 48 32.52 +/- 2.63 0.012% * 17.6777% (0.53 0.02 0.02) = 0.033% HD3 LYS+ 113 - HZ2 TRP 51 24.28 +/- 1.98 0.066% * 0.8657% (0.03 0.02 0.02) = 0.009% HG LEU 90 - HZ2 TRP 51 35.41 +/- 3.46 0.008% * 2.0457% (0.06 0.02 0.02) = 0.003% Distance limit 5.50 A violated in 20 structures by 4.32 A, eliminated. Peak unassigned. Peak 951 (8.23, 7.30, 114.60 ppm): 20 chemical-shift based assignments, quality = 0.945, support = 5.7, residual support = 53.6: * HN SER 49 - HN ILE 48 2.71 +/- 0.12 87.803% * 97.9167% (0.94 5.70 53.64) = 99.989% kept HN GLU- 45 - HN ILE 48 4.95 +/- 0.29 2.468% * 0.2057% (0.57 0.02 0.02) = 0.006% HN GLY 58 - HZ2 TRP 51 4.75 +/- 1.04 8.955% * 0.0351% (0.10 0.02 0.96) = 0.004% HN GLY 58 - HN ILE 48 7.18 +/- 0.92 0.313% * 0.3036% (0.83 0.02 0.97) = 0.001% HN SER 49 - HZ2 TRP 51 7.07 +/- 0.99 0.387% * 0.0398% (0.11 0.02 0.02) = 0.000% HN LEU 67 - HN ILE 48 10.76 +/- 0.69 0.024% * 0.2639% (0.73 0.02 0.02) = 0.000% HN GLU- 45 - HZ2 TRP 51 10.14 +/- 0.87 0.042% * 0.0238% (0.07 0.02 0.02) = 0.000% HN LEU 67 - HZ2 TRP 51 13.84 +/- 1.06 0.006% * 0.0305% (0.08 0.02 0.02) = 0.000% HN LYS+ 81 - HN ILE 48 23.02 +/- 3.37 0.000% * 0.2639% (0.73 0.02 0.02) = 0.000% HN VAL 105 - HN ILE 48 24.60 +/- 2.20 0.000% * 0.2910% (0.80 0.02 0.02) = 0.000% HN VAL 94 - HN ILE 48 25.41 +/- 1.03 0.000% * 0.3036% (0.83 0.02 0.02) = 0.000% HN LYS+ 81 - HZ2 TRP 51 25.29 +/- 5.52 0.000% * 0.0305% (0.08 0.02 0.02) = 0.000% HN ASP- 115 - HN ILE 48 25.28 +/- 1.51 0.000% * 0.0561% (0.15 0.02 0.02) = 0.000% HN THR 106 - HN ILE 48 26.85 +/- 3.30 0.000% * 0.0719% (0.20 0.02 0.02) = 0.000% HN LYS+ 117 - HN ILE 48 30.01 +/- 1.29 0.000% * 0.0719% (0.20 0.02 0.02) = 0.000% HN VAL 105 - HZ2 TRP 51 27.54 +/- 3.11 0.000% * 0.0337% (0.09 0.02 0.02) = 0.000% HN VAL 94 - HZ2 TRP 51 28.53 +/- 1.37 0.000% * 0.0351% (0.10 0.02 0.02) = 0.000% HN THR 106 - HZ2 TRP 51 29.61 +/- 4.60 0.000% * 0.0083% (0.02 0.02 0.02) = 0.000% HN ASP- 115 - HZ2 TRP 51 28.29 +/- 2.09 0.000% * 0.0065% (0.02 0.02 0.02) = 0.000% HN LYS+ 117 - HZ2 TRP 51 32.91 +/- 2.15 0.000% * 0.0083% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 952 (0.71, 7.30, 114.60 ppm): 22 chemical-shift based assignments, quality = 0.979, support = 7.06, residual support = 135.8: * QG2 ILE 48 - HN ILE 48 2.04 +/- 0.34 95.861% * 98.5286% (0.98 7.06 135.80) = 99.999% kept QG2 ILE 48 - HZ2 TRP 51 4.09 +/- 0.85 3.832% * 0.0323% (0.11 0.02 2.89) = 0.001% QD1 ILE 68 - HN ILE 48 8.45 +/- 0.65 0.028% * 0.1727% (0.61 0.02 0.02) = 0.000% HG2 PRO 59 - HZ2 TRP 51 8.29 +/- 1.99 0.201% * 0.0213% (0.07 0.02 0.02) = 0.000% QD1 ILE 19 - HN ILE 48 8.76 +/- 0.66 0.031% * 0.0563% (0.20 0.02 0.02) = 0.000% QG2 VAL 40 - HN ILE 48 10.90 +/- 0.44 0.007% * 0.2378% (0.83 0.02 0.02) = 0.000% HG2 PRO 59 - HN ILE 48 10.80 +/- 1.41 0.009% * 0.1841% (0.65 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 48 11.89 +/- 1.14 0.004% * 0.1727% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 66 - HN ILE 48 11.33 +/- 1.08 0.007% * 0.0791% (0.28 0.02 0.02) = 0.000% QG2 ILE 101 - HN ILE 48 16.16 +/- 1.93 0.001% * 0.2628% (0.92 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 48 11.76 +/- 0.73 0.005% * 0.0385% (0.14 0.02 0.02) = 0.000% QD1 ILE 68 - HZ2 TRP 51 12.12 +/- 0.93 0.003% * 0.0200% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 66 - HZ2 TRP 51 12.31 +/- 1.85 0.004% * 0.0092% (0.03 0.02 0.02) = 0.000% QG2 VAL 40 - HZ2 TRP 51 15.14 +/- 0.85 0.001% * 0.0275% (0.10 0.02 0.02) = 0.000% QD1 ILE 19 - HZ2 TRP 51 12.47 +/- 0.98 0.003% * 0.0065% (0.02 0.02 0.02) = 0.000% HG LEU 74 - HN ILE 48 16.98 +/- 1.34 0.000% * 0.0419% (0.15 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 51 15.55 +/- 1.57 0.001% * 0.0200% (0.07 0.02 0.02) = 0.000% QG2 VAL 94 - HN ILE 48 18.95 +/- 0.83 0.000% * 0.0439% (0.15 0.02 0.02) = 0.000% QG2 ILE 101 - HZ2 TRP 51 18.31 +/- 2.52 0.000% * 0.0304% (0.11 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 51 16.34 +/- 1.20 0.001% * 0.0045% (0.02 0.02 0.02) = 0.000% HG LEU 74 - HZ2 TRP 51 19.82 +/- 1.82 0.000% * 0.0049% (0.02 0.02 0.02) = 0.000% QG2 VAL 94 - HZ2 TRP 51 21.52 +/- 1.19 0.000% * 0.0051% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.41, 7.30, 114.60 ppm): 12 chemical-shift based assignments, quality = 0.135, support = 6.38, residual support = 135.8: * O HA ILE 48 - HN ILE 48 2.77 +/- 0.05 85.079% * 93.8903% (0.14 6.38 135.80) = 99.983% kept HB3 TRP 51 - HN ILE 48 6.91 +/- 0.83 0.526% * 1.2317% (0.57 0.02 2.89) = 0.008% HA ILE 48 - HZ2 TRP 51 4.37 +/- 1.07 13.003% * 0.0341% (0.02 0.02 2.89) = 0.006% HB3 TRP 51 - HZ2 TRP 51 6.20 +/- 0.03 0.682% * 0.1425% (0.07 0.02 58.17) = 0.001% HA VAL 62 - HN ILE 48 7.92 +/- 0.98 0.217% * 0.4305% (0.20 0.02 19.83) = 0.001% HA VAL 62 - HZ2 TRP 51 8.08 +/- 1.77 0.475% * 0.0498% (0.02 0.02 0.02) = 0.000% HA THR 39 - HN ILE 48 12.65 +/- 0.92 0.012% * 1.5798% (0.73 0.02 0.02) = 0.000% HB2 SER 69 - HN ILE 48 15.62 +/- 0.87 0.003% * 1.1446% (0.53 0.02 0.02) = 0.000% HB THR 79 - HN ILE 48 23.63 +/- 4.40 0.001% * 1.0589% (0.49 0.02 0.02) = 0.000% HA THR 39 - HZ2 TRP 51 18.37 +/- 1.08 0.001% * 0.1828% (0.08 0.02 0.02) = 0.000% HB THR 79 - HZ2 TRP 51 25.63 +/- 6.70 0.001% * 0.1225% (0.06 0.02 0.02) = 0.000% HB2 SER 69 - HZ2 TRP 51 20.01 +/- 1.29 0.001% * 0.1325% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 954 (2.13, 7.30, 114.60 ppm): 18 chemical-shift based assignments, quality = 0.99, support = 5.39, residual support = 20.1: * HB VAL 47 - HN ILE 48 2.88 +/- 0.51 85.703% * 98.2011% (0.99 5.39 20.13) = 99.995% kept HA1 GLY 58 - HN ILE 48 6.44 +/- 0.77 1.384% * 0.0841% (0.23 0.02 0.97) = 0.001% HG3 GLU- 56 - HZ2 TRP 51 6.32 +/- 1.73 7.157% * 0.0131% (0.04 0.02 0.02) = 0.001% HG3 GLU- 56 - HN ILE 48 7.83 +/- 1.20 0.537% * 0.1135% (0.31 0.02 0.02) = 0.001% HA1 GLY 58 - HZ2 TRP 51 5.38 +/- 0.74 4.477% * 0.0097% (0.03 0.02 0.96) = 0.001% HB3 LEU 43 - HN ILE 48 7.70 +/- 0.42 0.342% * 0.1023% (0.28 0.02 0.02) = 0.000% HB2 ASP- 28 - HN ILE 48 10.29 +/- 0.73 0.054% * 0.3646% (0.99 0.02 0.02) = 0.000% HB VAL 47 - HZ2 TRP 51 8.20 +/- 1.12 0.285% * 0.0422% (0.11 0.02 2.60) = 0.000% HB2 ASP- 28 - HZ2 TRP 51 11.01 +/- 1.07 0.043% * 0.0422% (0.11 0.02 0.02) = 0.000% HB3 GLU- 75 - HN ILE 48 20.76 +/- 1.58 0.001% * 0.2923% (0.79 0.02 0.02) = 0.000% HB3 LYS+ 78 - HN ILE 48 22.42 +/- 3.50 0.001% * 0.2380% (0.65 0.02 0.02) = 0.000% HB3 LEU 43 - HZ2 TRP 51 13.39 +/- 0.88 0.013% * 0.0118% (0.03 0.02 0.02) = 0.000% HG3 GLN 102 - HN ILE 48 24.65 +/- 2.28 0.000% * 0.3299% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 78 - HZ2 TRP 51 24.13 +/- 4.90 0.001% * 0.0275% (0.07 0.02 0.02) = 0.000% HG2 PRO 104 - HN ILE 48 23.10 +/- 1.31 0.000% * 0.0498% (0.14 0.02 0.02) = 0.000% HB3 GLU- 75 - HZ2 TRP 51 23.25 +/- 2.38 0.001% * 0.0338% (0.09 0.02 0.02) = 0.000% HG3 GLN 102 - HZ2 TRP 51 26.72 +/- 2.89 0.000% * 0.0382% (0.10 0.02 0.02) = 0.000% HG2 PRO 104 - HZ2 TRP 51 26.27 +/- 1.80 0.000% * 0.0058% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 955 (3.84, 7.30, 114.60 ppm): 16 chemical-shift based assignments, quality = 0.522, support = 6.37, residual support = 135.7: * O HA ILE 48 - HN ILE 48 2.77 +/- 0.05 78.173% * 97.7548% (0.52 6.38 135.80) = 99.954% kept HA LYS+ 44 - HN ILE 48 4.20 +/- 0.66 9.723% * 0.3211% (0.55 0.02 0.46) = 0.041% HA ILE 48 - HZ2 TRP 51 4.37 +/- 1.07 12.035% * 0.0355% (0.06 0.02 2.89) = 0.006% HA LYS+ 44 - HZ2 TRP 51 9.26 +/- 0.92 0.067% * 0.0372% (0.06 0.02 0.02) = 0.000% HD3 PRO 86 - HN ILE 48 23.81 +/- 1.14 0.000% * 0.5411% (0.92 0.02 0.02) = 0.000% HB2 SER 85 - HN ILE 48 23.32 +/- 2.06 0.000% * 0.1027% (0.17 0.02 0.02) = 0.000% HA VAL 87 - HN ILE 48 27.86 +/- 1.99 0.000% * 0.2410% (0.41 0.02 0.02) = 0.000% HD3 PRO 116 - HN ILE 48 26.28 +/- 1.27 0.000% * 0.1809% (0.31 0.02 0.02) = 0.000% HB3 SER 88 - HN ILE 48 30.57 +/- 2.41 0.000% * 0.3084% (0.53 0.02 0.02) = 0.000% HA2 GLY 92 - HN ILE 48 30.23 +/- 1.40 0.000% * 0.2853% (0.49 0.02 0.02) = 0.000% HD3 PRO 86 - HZ2 TRP 51 26.81 +/- 1.88 0.000% * 0.0626% (0.11 0.02 0.02) = 0.000% HB2 SER 85 - HZ2 TRP 51 26.25 +/- 2.22 0.000% * 0.0119% (0.02 0.02 0.02) = 0.000% HA VAL 87 - HZ2 TRP 51 30.74 +/- 2.97 0.000% * 0.0279% (0.05 0.02 0.02) = 0.000% HD3 PRO 116 - HZ2 TRP 51 29.18 +/- 2.20 0.000% * 0.0209% (0.04 0.02 0.02) = 0.000% HB3 SER 88 - HZ2 TRP 51 33.59 +/- 3.45 0.000% * 0.0357% (0.06 0.02 0.02) = 0.000% HA2 GLY 92 - HZ2 TRP 51 33.19 +/- 1.63 0.000% * 0.0330% (0.06 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 956 (0.87, 7.30, 114.60 ppm): 30 chemical-shift based assignments, quality = 0.866, support = 4.25, residual support = 20.1: * QG2 VAL 47 - HN ILE 48 3.04 +/- 1.00 52.638% * 95.5198% (0.87 4.26 20.13) = 99.905% kept QG1 VAL 47 - HN ILE 48 3.22 +/- 0.71 46.531% * 0.1024% (0.20 0.02 20.13) = 0.095% QG2 VAL 47 - HZ2 TRP 51 7.11 +/- 1.38 0.323% * 0.0519% (0.10 0.02 2.60) = 0.000% QG1 VAL 40 - HN ILE 48 11.38 +/- 0.43 0.016% * 0.4776% (0.92 0.02 0.02) = 0.000% QG1 VAL 47 - HZ2 TRP 51 7.31 +/- 1.49 0.428% * 0.0118% (0.02 0.02 2.60) = 0.000% QG2 ILE 100 - HN ILE 48 14.46 +/- 2.44 0.007% * 0.4322% (0.83 0.02 0.02) = 0.000% QD1 LEU 67 - HN ILE 48 9.81 +/- 1.16 0.039% * 0.0798% (0.15 0.02 0.02) = 0.000% HG LEU 74 - HN ILE 48 16.98 +/- 1.34 0.001% * 0.2513% (0.49 0.02 0.02) = 0.000% QG1 VAL 80 - HN ILE 48 19.24 +/- 1.94 0.001% * 0.2929% (0.57 0.02 0.02) = 0.000% QG2 ILE 100 - HZ2 TRP 51 16.71 +/- 2.91 0.003% * 0.0500% (0.10 0.02 0.02) = 0.000% QG2 VAL 122 - HN ILE 48 23.47 +/- 2.64 0.000% * 0.5163% (1.00 0.02 0.02) = 0.000% QG1 VAL 40 - HZ2 TRP 51 16.00 +/- 0.70 0.002% * 0.0553% (0.11 0.02 0.02) = 0.000% HB ILE 101 - HN ILE 48 19.83 +/- 1.99 0.001% * 0.2127% (0.41 0.02 0.02) = 0.000% QG1 VAL 122 - HN ILE 48 23.57 +/- 2.14 0.000% * 0.3757% (0.73 0.02 0.02) = 0.000% QG2 VAL 105 - HN ILE 48 21.77 +/- 2.74 0.001% * 0.1152% (0.22 0.02 0.02) = 0.000% QD1 LEU 67 - HZ2 TRP 51 12.70 +/- 1.47 0.007% * 0.0092% (0.02 0.02 0.02) = 0.000% QD1 LEU 90 - HN ILE 48 27.49 +/- 2.38 0.000% * 0.4143% (0.80 0.02 0.02) = 0.000% QG2 VAL 125 - HN ILE 48 28.59 +/- 3.77 0.000% * 0.4640% (0.90 0.02 0.02) = 0.000% HG LEU 74 - HZ2 TRP 51 19.82 +/- 1.82 0.001% * 0.0291% (0.06 0.02 0.02) = 0.000% QG1 VAL 80 - HZ2 TRP 51 21.50 +/- 3.07 0.000% * 0.0339% (0.07 0.02 0.02) = 0.000% QG2 VAL 122 - HZ2 TRP 51 26.21 +/- 3.20 0.000% * 0.0597% (0.12 0.02 0.02) = 0.000% HB ILE 101 - HZ2 TRP 51 22.18 +/- 2.58 0.000% * 0.0246% (0.05 0.02 0.02) = 0.000% QG1 VAL 122 - HZ2 TRP 51 26.30 +/- 2.83 0.000% * 0.0435% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 48 32.86 +/- 2.05 0.000% * 0.1439% (0.28 0.02 0.02) = 0.000% QG2 VAL 105 - HZ2 TRP 51 24.24 +/- 3.16 0.000% * 0.0133% (0.03 0.02 0.02) = 0.000% QD1 LEU 90 - HZ2 TRP 51 29.97 +/- 2.97 0.000% * 0.0479% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ILE 48 33.15 +/- 1.89 0.000% * 0.0906% (0.17 0.02 0.02) = 0.000% QG2 VAL 125 - HZ2 TRP 51 31.49 +/- 4.08 0.000% * 0.0537% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 117 - HZ2 TRP 51 35.61 +/- 2.66 0.000% * 0.0166% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 117 - HZ2 TRP 51 35.94 +/- 2.39 0.000% * 0.0105% (0.02 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 957 (8.11, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 958 (4.36, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 959 (2.42, 8.11, 114.03 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 960 (2.89, 7.63, 113.99 ppm): 3 chemical-shift based assignments, quality = 0.635, support = 2.59, residual support = 22.5: * HA1 GLY 58 - HD21 ASN 57 4.04 +/- 0.36 98.933% * 98.7483% (0.63 2.59 22.54) = 99.998% kept HE3 LYS+ 60 - HD21 ASN 57 10.80 +/- 2.65 1.054% * 0.1676% (0.14 0.02 0.02) = 0.002% HB2 HIS+ 98 - HD21 ASN 57 19.73 +/- 2.71 0.013% * 1.0840% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 961 (6.96, 7.62, 113.99 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.0, residual support = 6.21: * O T HD22 ASN 57 - HD21 ASN 57 1.73 +/- 0.00 100.000% *100.0000% (0.99 1.00 6.21) = 100.000% kept Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 962 (7.62, 7.62, 113.99 ppm): 1 diagonal assignment: * HD21 ASN 57 - HD21 ASN 57 (1.00) kept Peak 964 (2.90, 6.97, 113.99 ppm): 4 chemical-shift based assignments, quality = 0.636, support = 2.59, residual support = 22.5: * HA1 GLY 58 - HD22 ASN 57 4.60 +/- 0.53 96.625% * 98.2983% (0.64 2.59 22.54) = 99.986% kept HE3 LYS+ 60 - HD22 ASN 57 10.87 +/- 2.95 3.339% * 0.3764% (0.31 0.02 0.02) = 0.013% HB2 HIS+ 98 - HD22 ASN 57 19.83 +/- 3.20 0.024% * 1.0186% (0.85 0.02 0.02) = 0.000% HG3 MET 97 - HD22 ASN 57 21.30 +/- 2.45 0.012% * 0.3068% (0.26 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 965 (7.62, 6.97, 113.99 ppm): 3 chemical-shift based assignments, quality = 0.997, support = 1.0, residual support = 6.21: * O T HD21 ASN 57 - HD22 ASN 57 1.73 +/- 0.00 99.839% * 97.6265% (1.00 1.00 6.21) = 99.998% kept HN ASP- 25 - HD22 ASN 57 7.78 +/- 3.08 0.161% * 1.4210% (0.73 0.02 0.02) = 0.002% HD21 ASN 89 - HD22 ASN 57 38.70 +/- 5.08 0.000% * 0.9525% (0.49 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 966 (6.97, 6.97, 113.99 ppm): 1 diagonal assignment: * HD22 ASN 57 - HD22 ASN 57 (1.00) kept Peak 972 (8.27, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 973 (4.32, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 974 (7.61, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 975 (3.65, 8.28, 112.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 976 (7.58, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 977 (4.78, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 978 (6.89, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 979 (2.75, 7.59, 112.73 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 980 (6.89, 6.89, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 981 (7.59, 6.89, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 982 (2.79, 6.89, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 983 (4.77, 6.89, 112.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 986 (8.23, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 987 (4.02, 8.23, 112.76 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 988 (2.78, 7.64, 112.96 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 1.0, residual support = 7.27: * O HB3 ASN 89 - HD21 ASN 89 2.81 +/- 0.61 99.901% * 90.5752% (0.73 1.00 7.27) = 99.998% kept HB2 ASN 119 - HD21 ASN 89 12.49 +/- 2.57 0.082% * 2.4726% (0.99 0.02 0.02) = 0.002% HE3 LYS+ 32 - HD21 ASN 89 24.52 +/- 5.15 0.012% * 0.7700% (0.31 0.02 0.02) = 0.000% HE3 LYS+ 111 - HD21 ASN 89 20.48 +/- 4.45 0.005% * 0.4369% (0.18 0.02 0.02) = 0.000% HB3 ASN 57 - HD21 ASN 89 39.94 +/- 4.58 0.000% * 2.4726% (0.99 0.02 0.02) = 0.000% HA1 GLY 58 - HD21 ASN 89 37.26 +/- 3.91 0.000% * 2.2472% (0.90 0.02 0.02) = 0.000% HA2 GLY 58 - HD21 ASN 89 37.88 +/- 3.73 0.000% * 1.0256% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 989 (6.87, 7.64, 112.96 ppm): 3 chemical-shift based assignments, quality = 0.743, support = 0.0186, residual support = 0.0186: HD21 ASN 119 - HD21 ASN 89 13.64 +/- 3.04 90.822% * 38.9810% (0.80 0.02 0.02) = 92.784% kept QD PHE 21 - HD21 ASN 89 24.51 +/- 3.06 6.974% * 29.5268% (0.61 0.02 0.02) = 5.397% HZ PHE 21 - HD21 ASN 89 28.40 +/- 3.08 2.204% * 31.4922% (0.65 0.02 0.02) = 1.819% Distance limit 4.46 A violated in 20 structures by 9.18 A, eliminated. Peak unassigned. Peak 990 (7.64, 7.64, 112.96 ppm): 1 diagonal assignment: * HD21 ASN 89 - HD21 ASN 89 (1.00) kept Peak 992 (2.79, 7.57, 112.23 ppm): 7 chemical-shift based assignments, quality = 0.922, support = 2.64, residual support = 13.3: * O HB2 ASN 119 - HD22 ASN 119 3.71 +/- 0.22 99.484% * 96.4234% (0.92 2.64 13.31) = 99.998% kept HE3 LYS+ 111 - HD22 ASN 119 14.41 +/- 4.91 0.443% * 0.3252% (0.41 0.02 0.02) = 0.002% HB3 ASN 89 - HD22 ASN 119 14.31 +/- 2.48 0.069% * 0.7634% (0.96 0.02 0.02) = 0.001% HE3 LYS+ 32 - HD22 ASN 119 23.69 +/- 4.91 0.004% * 0.4798% (0.61 0.02 0.02) = 0.000% HA1 GLY 58 - HD22 ASN 119 36.35 +/- 4.87 0.000% * 0.7036% (0.89 0.02 0.02) = 0.000% HA2 GLY 58 - HD22 ASN 119 36.91 +/- 5.19 0.000% * 0.5744% (0.73 0.02 0.02) = 0.000% HB3 ASN 57 - HD22 ASN 119 39.37 +/- 4.59 0.000% * 0.7302% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 993 (6.88, 7.57, 112.23 ppm): 3 chemical-shift based assignments, quality = 0.997, support = 2.28, residual support = 13.3: * O HD21 ASN 119 - HD22 ASN 119 1.73 +/- 0.00 100.000% * 98.9453% (1.00 2.28 13.31) = 100.000% kept QD PHE 21 - HD22 ASN 119 23.93 +/- 3.85 0.000% * 0.8382% (0.96 0.02 0.02) = 0.000% HZ PHE 21 - HD22 ASN 119 27.28 +/- 4.57 0.000% * 0.2166% (0.25 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 994 (7.57, 7.57, 112.23 ppm): 1 diagonal assignment: * HD22 ASN 119 - HD22 ASN 119 (1.00) kept Peak 995 (4.68, 7.57, 112.23 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 0.986, residual support = 13.3: * HA ASN 119 - HD22 ASN 119 4.38 +/- 0.45 87.429% * 93.7874% (1.00 0.99 13.31) = 99.916% kept HA LYS+ 120 - HD22 ASN 119 6.90 +/- 1.13 11.645% * 0.4738% (0.25 0.02 4.23) = 0.067% HA TYR 83 - HD22 ASN 119 18.06 +/- 5.33 0.761% * 1.4521% (0.76 0.02 0.02) = 0.013% HA ASN 89 - HD22 ASN 119 14.00 +/- 2.63 0.164% * 1.8959% (1.00 0.02 0.02) = 0.004% HA ASP- 36 - HD22 ASN 119 30.52 +/- 5.64 0.002% * 0.5283% (0.28 0.02 0.02) = 0.000% HA THR 61 - HD22 ASN 119 35.59 +/- 5.28 0.000% * 1.8625% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 996 (7.59, 8.15, 110.39 ppm): 4 chemical-shift based assignments, quality = 0.96, support = 4.24, residual support = 13.6: * T HN LYS+ 78 - HN SER 77 3.42 +/- 0.73 99.938% * 99.4688% (0.96 4.24 13.60) = 100.000% kept HN VAL 65 - HN SER 77 15.27 +/- 2.56 0.039% * 0.1657% (0.34 0.02 0.02) = 0.000% HD22 ASN 119 - HN SER 77 22.60 +/- 6.15 0.018% * 0.1657% (0.34 0.02 0.02) = 0.000% HN ASP- 25 - HN SER 77 22.92 +/- 3.04 0.004% * 0.1998% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 997 (8.15, 8.15, 110.39 ppm): 1 diagonal assignment: * HN SER 77 - HN SER 77 (0.96) kept Peak 998 (4.49, 8.15, 110.39 ppm): 9 chemical-shift based assignments, quality = 0.862, support = 2.48, residual support = 5.26: * O HA SER 77 - HN SER 77 2.51 +/- 0.28 87.491% * 96.4575% (0.86 2.49 5.26) = 99.870% kept O HA ASN 76 - HN SER 77 3.57 +/- 0.06 12.190% * 0.8948% (1.00 0.02 0.02) = 0.129% HA ILE 101 - HN SER 77 7.40 +/- 0.94 0.166% * 0.1771% (0.20 0.02 0.02) = 0.000% HA ILE 100 - HN SER 77 8.84 +/- 1.87 0.146% * 0.1992% (0.22 0.02 0.02) = 0.000% HA CYS 123 - HN SER 77 17.76 +/- 5.65 0.005% * 0.8464% (0.94 0.02 0.02) = 0.000% HA PRO 86 - HN SER 77 17.88 +/- 1.35 0.001% * 0.2488% (0.28 0.02 0.02) = 0.000% HA LYS+ 32 - HN SER 77 18.79 +/- 1.53 0.001% * 0.3052% (0.34 0.02 0.02) = 0.000% HB THR 46 - HN SER 77 23.00 +/- 1.38 0.000% * 0.4355% (0.48 0.02 0.02) = 0.000% HA LYS+ 55 - HN SER 77 30.27 +/- 2.75 0.000% * 0.4355% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 999 (2.83, 8.15, 110.39 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB3 ASN 119 - HN SER 77 21.53 +/- 5.15 28.566% * 40.7401% (0.89 0.02 0.02) = 44.599% HA1 GLY 58 - HN SER 77 22.43 +/- 2.86 22.996% * 37.2835% (0.82 0.02 0.02) = 32.856% HE3 LYS+ 111 - HN SER 77 19.71 +/- 3.10 33.461% * 14.0208% (0.31 0.02 0.02) = 17.979% HE3 LYS+ 32 - HN SER 77 22.87 +/- 1.78 14.978% * 7.9556% (0.17 0.02 0.02) = 4.566% Peak unassigned. Peak 1000 (3.86, 8.15, 110.39 ppm): 10 chemical-shift based assignments, quality = 0.139, support = 2.0, residual support = 5.26: * O HB3 SER 77 - HN SER 77 3.55 +/- 0.52 99.858% * 69.8140% (0.14 2.00 5.26) = 99.994% kept HA VAL 125 - HN SER 77 20.30 +/- 7.53 0.082% * 2.8226% (0.56 0.02 0.02) = 0.003% HB2 SER 85 - HN SER 77 15.92 +/- 1.80 0.018% * 4.1644% (0.83 0.02 0.02) = 0.001% HD3 PRO 86 - HN SER 77 16.08 +/- 1.39 0.015% * 3.4247% (0.68 0.02 0.02) = 0.001% HA LYS+ 44 - HN SER 77 18.73 +/- 1.82 0.006% * 3.1768% (0.63 0.02 0.02) = 0.000% HD2 PRO 86 - HN SER 77 17.25 +/- 1.38 0.010% * 2.0497% (0.41 0.02 0.02) = 0.000% HA VAL 87 - HN SER 77 21.06 +/- 1.59 0.003% * 4.9746% (0.99 0.02 0.02) = 0.000% HB3 SER 88 - HN SER 77 23.40 +/- 2.86 0.003% * 4.9415% (0.99 0.02 0.02) = 0.000% HD2 PRO 116 - HN SER 77 20.68 +/- 2.44 0.004% * 2.4268% (0.48 0.02 0.02) = 0.000% HA ILE 48 - HN SER 77 23.95 +/- 2.29 0.002% * 2.2050% (0.44 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1001 (4.10, 8.15, 110.39 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ALA 70 - HN SER 77 13.89 +/- 2.43 37.141% * 23.8190% (0.99 0.02 0.02) = 48.871% HA VAL 105 - HN SER 77 14.85 +/- 2.35 26.472% * 20.7073% (0.86 0.02 0.02) = 30.282% HA LYS+ 63 - HN SER 77 18.51 +/- 4.23 17.484% * 8.9594% (0.37 0.02 0.02) = 8.654% HB THR 106 - HN SER 77 17.02 +/- 2.73 11.415% * 8.9594% (0.37 0.02 0.02) = 5.650% HA LYS+ 44 - HN SER 77 18.73 +/- 1.82 6.149% * 16.4384% (0.69 0.02 0.02) = 5.584% HA THR 46 - HN SER 77 24.61 +/- 1.45 1.083% * 14.4791% (0.60 0.02 0.02) = 0.866% HA ARG+ 53 - HN SER 77 32.09 +/- 3.22 0.256% * 6.6373% (0.28 0.02 0.02) = 0.094% Peak unassigned. Peak 1002 (2.38, 8.15, 110.39 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 2.59, residual support = 13.6: * HB2 LYS+ 78 - HN SER 77 4.96 +/- 0.47 94.813% * 98.6675% (0.94 2.59 13.60) = 99.990% kept HB2 CYS 121 - HN SER 77 17.22 +/- 4.78 5.159% * 0.1790% (0.22 0.02 0.02) = 0.010% HA1 GLY 58 - HN SER 77 22.43 +/- 2.86 0.019% * 0.5391% (0.67 0.02 0.02) = 0.000% HB3 ASP- 28 - HN SER 77 25.00 +/- 2.49 0.008% * 0.6144% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 3 structures by 0.03 A, kept. Peak 1003 (2.17, 8.15, 110.39 ppm): 10 chemical-shift based assignments, quality = 0.482, support = 2.6, residual support = 13.5: * HB3 LYS+ 78 - HN SER 77 4.23 +/- 0.60 66.023% * 93.3573% (0.48 2.61 13.60) = 99.569% kept HB3 GLU- 75 - HN SER 77 5.26 +/- 0.75 23.325% * 0.6849% (0.46 0.02 0.02) = 0.258% HB2 ASP- 82 - HN SER 77 7.66 +/- 1.39 3.749% * 1.1218% (0.76 0.02 0.02) = 0.068% HG2 GLN 102 - HN SER 77 7.81 +/- 1.50 3.552% * 1.1754% (0.80 0.02 0.02) = 0.067% HG2 PRO 104 - HN SER 77 11.62 +/- 2.71 0.848% * 1.4550% (0.99 0.02 0.02) = 0.020% HG3 GLN 102 - HN SER 77 8.48 +/- 1.55 1.609% * 0.3660% (0.25 0.02 0.02) = 0.010% HB3 PRO 104 - HN SER 77 12.86 +/- 2.50 0.370% * 0.8311% (0.56 0.02 0.02) = 0.005% HB VAL 99 - HN SER 77 11.20 +/- 1.86 0.452% * 0.4081% (0.28 0.02 0.02) = 0.003% HG2 MET 126 - HN SER 77 22.68 +/- 8.61 0.066% * 0.1987% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HN SER 77 22.43 +/- 2.86 0.006% * 0.4016% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1004 (6.64, 7.37, 110.39 ppm): 1 chemical-shift based assignment, quality = 0.434, support = 1.0, residual support = 29.3: * O T HE21 GLN 102 - HE22 GLN 102 1.73 +/- 0.00 100.000% *100.0000% (0.43 1.00 29.32) = 100.000% kept Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1005 (2.23, 7.37, 110.14 ppm): 12 chemical-shift based assignments, quality = 0.993, support = 3.57, residual support = 31.4: HG3 GLU- 75 - HE22 GLN 102 4.66 +/- 0.86 97.114% * 96.5935% (0.99 3.57 31.38) = 99.993% kept HG3 MET 126 - HE22 GLN 102 20.56 +/- 7.00 1.801% * 0.2034% (0.37 0.02 0.02) = 0.004% HB VAL 80 - HE22 GLN 102 13.97 +/- 2.83 0.563% * 0.2851% (0.52 0.02 0.02) = 0.002% HG3 GLU- 107 - HE22 GLN 102 14.88 +/- 2.59 0.229% * 0.3287% (0.60 0.02 0.02) = 0.001% * HG3 GLU- 18 - HE22 GLN 102 17.58 +/- 2.95 0.201% * 0.3506% (0.64 0.02 0.02) = 0.001% HG3 MET 118 - HE22 GLN 102 21.80 +/- 3.45 0.023% * 0.4339% (0.80 0.02 0.02) = 0.000% HG3 GLU- 109 - HE22 GLN 102 19.37 +/- 1.97 0.037% * 0.2430% (0.45 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 102 23.66 +/- 3.41 0.019% * 0.2097% (0.38 0.02 0.02) = 0.000% HG2 GLU- 56 - HE22 GLN 102 27.07 +/- 2.75 0.005% * 0.4860% (0.89 0.02 0.02) = 0.000% HB2 GLU- 50 - HE22 GLN 102 28.68 +/- 2.67 0.004% * 0.3068% (0.56 0.02 0.02) = 0.000% HB3 PRO 52 - HE22 GLN 102 34.36 +/- 2.73 0.001% * 0.4860% (0.89 0.02 0.02) = 0.000% HG3 GLU- 54 - HE22 GLN 102 31.31 +/- 3.95 0.003% * 0.0733% (0.13 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1006 (2.08, 7.37, 110.14 ppm): 12 chemical-shift based assignments, quality = 0.977, support = 4.5, residual support = 31.4: HB3 GLU- 75 - HE22 GLN 102 4.31 +/- 0.88 98.536% * 96.9244% (0.98 4.50 31.38) = 99.995% kept HB VAL 125 - HE22 GLN 102 18.12 +/- 6.22 0.426% * 0.3933% (0.89 0.02 0.02) = 0.002% HB VAL 87 - HE22 GLN 102 22.42 +/- 3.85 0.302% * 0.2837% (0.64 0.02 0.02) = 0.001% HB3 LYS+ 120 - HE22 GLN 102 18.68 +/- 3.68 0.198% * 0.3804% (0.86 0.02 0.02) = 0.001% HB2 LYS+ 110 - HE22 GLN 102 14.93 +/- 2.44 0.156% * 0.4233% (0.96 0.02 0.02) = 0.001% HB VAL 65 - HE22 GLN 102 16.53 +/- 2.84 0.204% * 0.2660% (0.60 0.02 0.02) = 0.001% HD3 LYS+ 110 - HE22 GLN 102 15.57 +/- 2.71 0.115% * 0.4347% (0.99 0.02 0.02) = 0.001% HB2 LEU 43 - HE22 GLN 102 18.55 +/- 1.44 0.025% * 0.4049% (0.92 0.02 0.02) = 0.000% HB3 LEU 43 - HE22 GLN 102 18.96 +/- 1.49 0.022% * 0.0976% (0.22 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 102 23.66 +/- 3.41 0.011% * 0.0741% (0.17 0.02 0.02) = 0.000% HG3 GLU- 56 - HE22 GLN 102 26.58 +/- 2.90 0.004% * 0.0868% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 53 - HE22 GLN 102 32.29 +/- 3.30 0.001% * 0.2307% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1007 (7.36, 7.37, 110.39 ppm): 1 diagonal assignment: * HE22 GLN 102 - HE22 GLN 102 (0.45) kept Peak 1008 (1.71, 7.37, 110.14 ppm): 2 chemical-shift based assignments, quality = 0.747, support = 0.0173, residual support = 0.0173: HB ILE 48 - HE22 GLN 102 24.10 +/- 2.83 75.271% * 67.8452% (0.86 0.02 0.02) = 86.527% kept HB3 GLU- 50 - HE22 GLN 102 29.12 +/- 2.84 24.729% * 32.1548% (0.41 0.02 0.02) = 13.473% Distance limit 5.50 A violated in 20 structures by 18.60 A, eliminated. Peak unassigned. Peak 1009 (8.32, 8.32, 110.11 ppm): 1 diagonal assignment: * HN GLY 114 - HN GLY 114 (0.96) kept Peak 1010 (4.25, 8.32, 110.11 ppm): 14 chemical-shift based assignments, quality = 0.999, support = 1.0, residual support = 0.999: * O HA2 GLY 114 - HN GLY 114 2.61 +/- 0.27 97.954% * 87.3178% (1.00 1.00 1.00) = 99.986% kept HA GLU- 18 - HN GLY 114 6.54 +/- 1.73 1.725% * 0.5390% (0.31 0.02 0.02) = 0.011% HA SER 85 - HN GLY 114 8.46 +/- 1.80 0.275% * 0.7179% (0.41 0.02 0.02) = 0.002% HA ARG+ 84 - HN GLY 114 11.35 +/- 2.12 0.025% * 0.9188% (0.53 0.02 0.02) = 0.000% HA ALA 91 - HN GLY 114 12.07 +/- 1.51 0.015% * 0.6554% (0.37 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLY 114 15.49 +/- 1.71 0.004% * 1.5662% (0.90 0.02 0.02) = 0.000% HA GLU- 75 - HN GLY 114 17.72 +/- 2.94 0.001% * 1.4587% (0.83 0.02 0.02) = 0.000% HA VAL 65 - HN GLY 114 23.74 +/- 2.92 0.000% * 0.8500% (0.49 0.02 0.02) = 0.000% HA GLU- 56 - HN GLY 114 29.66 +/- 2.05 0.000% * 1.7118% (0.98 0.02 0.02) = 0.000% HA PRO 59 - HN GLY 114 29.82 +/- 2.09 0.000% * 1.5148% (0.87 0.02 0.02) = 0.000% HA SER 49 - HN GLY 114 27.19 +/- 1.50 0.000% * 0.5957% (0.34 0.02 0.02) = 0.000% HD3 PRO 59 - HN GLY 114 29.15 +/- 2.59 0.000% * 0.7179% (0.41 0.02 0.02) = 0.000% HA PRO 52 - HN GLY 114 31.65 +/- 2.50 0.000% * 0.7179% (0.41 0.02 0.02) = 0.000% HA GLU- 54 - HN GLY 114 32.24 +/- 2.01 0.000% * 0.7179% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1011 (4.78, 8.32, 110.11 ppm): 4 chemical-shift based assignments, quality = 0.895, support = 0.999, residual support = 2.07: * O HA LYS+ 113 - HN GLY 114 2.92 +/- 0.56 94.409% * 95.4184% (0.90 1.00 2.08) = 99.871% kept HA ASP- 115 - HN GLY 114 5.26 +/- 0.59 5.154% * 2.0858% (0.98 0.02 0.02) = 0.119% HA PRO 116 - HN GLY 114 7.81 +/- 0.63 0.436% * 2.1232% (1.00 0.02 0.02) = 0.010% HA VAL 40 - HN GLY 114 20.19 +/- 1.44 0.002% * 0.3727% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1012 (3.89, 8.32, 110.11 ppm): 10 chemical-shift based assignments, quality = 0.532, support = 0.0133, residual support = 0.0133: HD2 PRO 116 - HN GLY 114 6.06 +/- 1.00 63.044% * 15.6161% (0.80 0.02 0.02) = 66.546% kept HD2 PRO 86 - HN GLY 114 7.77 +/- 1.70 22.436% * 16.9168% (0.87 0.02 0.02) = 25.655% HB2 SER 85 - HN GLY 114 9.13 +/- 2.40 12.003% * 8.7435% (0.45 0.02 0.02) = 7.094% HA VAL 87 - HN GLY 114 11.52 +/- 1.40 1.440% * 3.8595% (0.20 0.02 0.02) = 0.376% HB3 SER 88 - HN GLY 114 13.68 +/- 2.45 0.825% * 2.6393% (0.14 0.02 0.02) = 0.147% HA LYS+ 44 - HN GLY 114 20.27 +/- 1.28 0.061% * 14.9240% (0.76 0.02 0.02) = 0.061% HB2 SER 77 - HN GLY 114 20.89 +/- 3.82 0.059% * 10.2605% (0.53 0.02 0.02) = 0.041% HA VAL 125 - HN GLY 114 21.33 +/- 2.41 0.042% * 14.1615% (0.73 0.02 0.02) = 0.041% HB3 SER 77 - HN GLY 114 20.62 +/- 3.67 0.067% * 6.3728% (0.33 0.02 0.02) = 0.029% HA ILE 48 - HN GLY 114 23.92 +/- 1.52 0.022% * 6.5061% (0.33 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 12 structures by 0.73 A, eliminated. Peak unassigned. Peak 1013 (4.89, 8.32, 110.11 ppm): 5 chemical-shift based assignments, quality = 0.329, support = 0.0147, residual support = 0.0147: HA ILE 19 - HN GLY 114 9.95 +/- 1.11 67.424% * 20.9970% (0.45 0.02 0.02) = 73.449% kept HA HIS+ 98 - HN GLY 114 12.39 +/- 1.38 18.610% * 11.6781% (0.25 0.02 0.02) = 11.275% HA GLN 102 - HN GLY 114 15.49 +/- 2.07 6.649% * 17.5772% (0.37 0.02 0.02) = 6.064% HA SER 69 - HN GLY 114 16.88 +/- 1.62 3.354% * 32.1704% (0.69 0.02 0.02) = 5.597% HA ALA 33 - HN GLY 114 16.41 +/- 1.64 3.963% * 17.5772% (0.37 0.02 0.02) = 3.614% Distance limit 5.50 A violated in 20 structures by 4.45 A, eliminated. Peak unassigned. Peak 1014 (8.39, 8.40, 109.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1015 (2.66, 8.40, 109.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1016 (8.47, 8.47, 109.53 ppm): 1 diagonal assignment: * HN GLY 92 - HN GLY 92 (0.98) kept Peak 1017 (4.22, 8.47, 109.53 ppm): Eliminated by volume filter. No tentative assignment possible. 13 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 110 - HN GLY 92 13.86 +/- 2.04 25.190% * 13.6003% (0.98 0.02 0.02) = 35.650% HA ASP- 82 - HN GLY 92 13.98 +/- 4.10 36.194% * 7.8554% (0.56 0.02 0.02) = 29.586% HA GLU- 18 - HN GLY 92 14.12 +/- 1.22 21.783% * 9.5309% (0.68 0.02 0.02) = 21.604% HA GLU- 109 - HN GLY 92 16.01 +/- 2.03 9.167% * 11.5894% (0.83 0.02 0.02) = 11.055% HA LYS+ 108 - HN GLY 92 18.10 +/- 2.31 4.236% * 2.1409% (0.15 0.02 0.02) = 0.944% HA MET 126 - HN GLY 92 21.25 +/- 2.69 2.431% * 1.8778% (0.13 0.02 0.02) = 0.475% HA ALA 42 - HN GLY 92 30.68 +/- 2.28 0.168% * 13.3904% (0.96 0.02 0.02) = 0.234% HB3 SER 49 - HN GLY 92 34.00 +/- 1.83 0.096% * 13.7523% (0.99 0.02 0.02) = 0.138% HA LYS+ 44 - HN GLY 92 26.97 +/- 1.35 0.366% * 2.7190% (0.19 0.02 0.02) = 0.103% HA SER 49 - HN GLY 92 34.11 +/- 1.79 0.090% * 8.9758% (0.64 0.02 0.02) = 0.084% HA GLU- 64 - HN GLY 92 31.79 +/- 2.59 0.171% * 4.2825% (0.31 0.02 0.02) = 0.076% HA GLU- 54 - HN GLY 92 39.31 +/- 1.84 0.041% * 7.8554% (0.56 0.02 0.02) = 0.033% HA PRO 59 - HN GLY 92 36.33 +/- 2.51 0.066% * 2.4299% (0.17 0.02 0.02) = 0.017% Peak unassigned. Peak 1018 (3.81, 8.47, 109.53 ppm): 7 chemical-shift based assignments, quality = 0.484, support = 2.6, residual support = 10.3: * O HA2 GLY 92 - HN GLY 92 2.76 +/- 0.26 97.702% * 93.0834% (0.48 2.60 10.30) = 99.974% kept HD3 PRO 116 - HN GLY 92 5.99 +/- 1.22 2.249% * 1.0088% (0.68 0.02 0.02) = 0.025% HD3 PRO 112 - HN GLY 92 10.42 +/- 1.36 0.049% * 1.4173% (0.96 0.02 0.02) = 0.001% HB3 SER 41 - HN GLY 92 30.19 +/- 2.66 0.000% * 1.4654% (0.99 0.02 0.02) = 0.000% HA GLU- 45 - HN GLY 92 31.26 +/- 1.47 0.000% * 1.4556% (0.99 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLY 92 26.97 +/- 1.35 0.000% * 0.5687% (0.39 0.02 0.02) = 0.000% HA ILE 48 - HN GLY 92 31.01 +/- 1.26 0.000% * 1.0007% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1019 (3.96, 8.47, 109.53 ppm): 6 chemical-shift based assignments, quality = 0.339, support = 2.6, residual support = 10.3: * O HA1 GLY 92 - HN GLY 92 2.47 +/- 0.26 98.049% * 92.2061% (0.34 2.60 10.30) = 99.958% kept HA ALA 93 - HN GLY 92 4.93 +/- 0.14 1.854% * 2.0034% (0.96 0.02 13.97) = 0.041% HA1 GLY 114 - HN GLY 92 8.95 +/- 1.20 0.073% * 1.0105% (0.48 0.02 0.02) = 0.001% HB THR 95 - HN GLY 92 10.35 +/- 0.83 0.023% * 0.7081% (0.34 0.02 0.02) = 0.000% HB3 SER 77 - HN GLY 92 21.64 +/- 3.38 0.001% * 2.0235% (0.97 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLY 92 26.97 +/- 1.35 0.000% * 2.0484% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1020 (7.80, 8.47, 109.53 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 3.25, residual support = 14.0: * T HN ALA 93 - HN GLY 92 2.45 +/- 0.19 99.817% * 98.5947% (0.99 3.25 13.97) = 99.999% kept HN VAL 87 - HN GLY 92 7.65 +/- 1.12 0.183% * 0.4179% (0.68 0.02 0.02) = 0.001% HN THR 46 - HN GLY 92 29.78 +/- 1.99 0.000% * 0.3936% (0.64 0.02 0.02) = 0.000% HN LYS+ 55 - HN GLY 92 37.93 +/- 1.63 0.000% * 0.4872% (0.80 0.02 0.02) = 0.000% HN LYS+ 63 - HN GLY 92 32.22 +/- 2.33 0.000% * 0.1066% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1021 (1.36, 8.47, 109.53 ppm): 8 chemical-shift based assignments, quality = 0.96, support = 3.2, residual support = 10.3: * QB ALA 91 - HN GLY 92 2.66 +/- 0.58 99.925% * 96.8870% (0.96 3.20 10.27) = 100.000% kept HB2 LEU 17 - HN GLY 92 10.04 +/- 1.34 0.067% * 0.3548% (0.56 0.02 0.02) = 0.000% HG2 LYS+ 78 - HN GLY 92 18.78 +/- 4.25 0.004% * 0.3548% (0.56 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLY 92 18.69 +/- 1.21 0.001% * 0.6211% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN GLY 92 18.67 +/- 1.47 0.001% * 0.5785% (0.92 0.02 0.02) = 0.000% HG LEU 74 - HN GLY 92 20.85 +/- 1.83 0.001% * 0.3432% (0.54 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN GLY 92 24.15 +/- 2.45 0.000% * 0.6253% (0.99 0.02 0.02) = 0.000% QG2 THR 39 - HN GLY 92 25.53 +/- 2.97 0.000% * 0.2352% (0.37 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1022 (8.29, 8.47, 109.53 ppm): 5 chemical-shift based assignments, quality = 0.918, support = 3.86, residual support = 10.3: * HN ALA 91 - HN GLY 92 2.96 +/- 0.99 95.765% * 98.8609% (0.92 3.86 10.27) = 99.986% kept HN ASN 89 - HN GLY 92 7.29 +/- 1.41 4.223% * 0.3139% (0.56 0.02 0.02) = 0.014% HN VAL 99 - HN GLY 92 18.99 +/- 1.29 0.005% * 0.2279% (0.41 0.02 0.02) = 0.000% HN ASN 76 - HN GLY 92 21.20 +/- 2.98 0.006% * 0.0855% (0.15 0.02 0.02) = 0.000% HN ASP- 28 - HN GLY 92 28.65 +/- 1.84 0.000% * 0.5118% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1023 (4.78, 8.47, 109.53 ppm): 5 chemical-shift based assignments, quality = 0.843, support = 0.0173, residual support = 0.0173: HA PRO 116 - HN GLY 92 4.67 +/- 1.21 71.775% * 30.5261% (0.98 0.02 0.02) = 86.451% kept HA ASP- 115 - HN GLY 92 7.54 +/- 1.09 7.095% * 31.0737% (0.99 0.02 0.02) = 8.699% HA MET 118 - HN GLY 92 6.65 +/- 1.44 20.749% * 5.4541% (0.17 0.02 0.02) = 4.465% HA LYS+ 113 - HN GLY 92 11.63 +/- 1.02 0.373% * 26.0127% (0.83 0.02 0.02) = 0.383% HA VAL 40 - HN GLY 92 25.73 +/- 2.71 0.007% * 6.9335% (0.22 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 3 structures by 0.20 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1024 (8.16, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1025 (4.69, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1026 (7.58, 8.17, 109.48 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1027 (8.12, 8.12, 108.56 ppm): 1 diagonal assignment: * HN GLY 26 - HN GLY 26 (0.94) kept Peak 1028 (4.35, 8.12, 108.56 ppm): 9 chemical-shift based assignments, quality = 0.794, support = 1.96, residual support = 2.91: * O HA2 GLY 26 - HN GLY 26 2.41 +/- 0.10 76.262% * 94.4508% (0.80 1.97 2.92) = 99.609% kept O HA1 GLY 26 - HN GLY 26 2.93 +/- 0.04 23.592% * 1.1941% (0.99 0.02 2.92) = 0.390% HB THR 61 - HN GLY 26 12.05 +/- 4.02 0.110% * 0.8221% (0.68 0.02 0.02) = 0.001% HA ASN 57 - HN GLY 26 9.61 +/- 1.59 0.029% * 0.3327% (0.28 0.02 0.02) = 0.000% HA LYS+ 60 - HN GLY 26 13.55 +/- 2.67 0.006% * 0.4492% (0.37 0.02 0.02) = 0.000% HA THR 38 - HN GLY 26 22.11 +/- 0.70 0.000% * 0.5825% (0.48 0.02 0.02) = 0.000% HA VAL 94 - HN GLY 26 25.74 +/- 1.01 0.000% * 0.7259% (0.60 0.02 0.02) = 0.000% HA ALA 37 - HN GLY 26 25.85 +/- 0.64 0.000% * 0.3694% (0.31 0.02 0.02) = 0.000% HA LYS+ 117 - HN GLY 26 32.12 +/- 2.29 0.000% * 1.0733% (0.89 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1029 (3.52, 8.12, 108.56 ppm): 3 chemical-shift based assignments, quality = 0.473, support = 0.0198, residual support = 3.27: HA ILE 48 - HN GLY 26 6.60 +/- 0.40 96.798% * 50.1831% (0.48 0.02 3.31) = 99.013% kept HA1 GLY 30 - HN GLY 26 11.87 +/- 0.32 3.057% * 14.1507% (0.13 0.02 0.02) = 0.882% HB3 SER 69 - HN GLY 26 19.88 +/- 0.95 0.145% * 35.6663% (0.34 0.02 0.02) = 0.106% Distance limit 5.50 A violated in 20 structures by 1.10 A, eliminated. Peak unassigned. Peak 1030 (7.60, 8.12, 108.56 ppm): 3 chemical-shift based assignments, quality = 0.919, support = 2.77, residual support = 7.77: * T HN ASP- 25 - HN GLY 26 2.41 +/- 0.23 99.805% * 99.2127% (0.92 2.77 7.77) = 99.999% kept HD21 ASN 57 - HN GLY 26 8.59 +/- 2.69 0.195% * 0.4089% (0.52 0.02 0.02) = 0.001% T HN LYS+ 78 - HN GLY 26 24.10 +/- 4.17 0.000% * 0.3783% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1031 (7.99, 8.12, 108.56 ppm): 4 chemical-shift based assignments, quality = 0.277, support = 2.49, residual support = 7.31: * HN SER 27 - HN GLY 26 4.42 +/- 0.16 99.939% * 94.6680% (0.28 2.49 7.31) = 99.999% kept HN LEU 43 - HN GLY 26 15.69 +/- 0.37 0.052% * 2.5864% (0.94 0.02 0.02) = 0.001% HN LYS+ 111 - HN GLY 26 26.05 +/- 4.11 0.009% * 0.7602% (0.28 0.02 0.02) = 0.000% HN MET 126 - HN GLY 26 38.34 +/- 5.48 0.000% * 1.9854% (0.72 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1032 (4.58, 8.12, 108.56 ppm): 2 chemical-shift based assignments, quality = 0.863, support = 2.24, residual support = 7.77: * O HA ASP- 25 - HN GLY 26 3.20 +/- 0.12 99.999% * 99.1838% (0.86 2.24 7.77) = 100.000% kept HA LYS+ 72 - HN GLY 26 21.68 +/- 1.40 0.001% * 0.8162% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1033 (1.57, 8.12, 108.56 ppm): 9 chemical-shift based assignments, quality = 0.425, support = 0.987, residual support = 0.504: QG2 THR 24 - HN GLY 26 4.53 +/- 0.40 14.714% * 82.5281% (0.56 1.31 0.67) = 75.511% kept HB3 LEU 23 - HN GLY 26 3.01 +/- 0.85 82.659% * 4.7139% (0.25 0.17 0.02) = 24.230% HG13 ILE 29 - HN GLY 26 6.33 +/- 0.63 2.423% * 1.5327% (0.68 0.02 0.45) = 0.231% HG3 LYS+ 60 - HN GLY 26 14.33 +/- 3.99 0.143% * 2.1107% (0.94 0.02 0.02) = 0.019% HD3 LYS+ 60 - HN GLY 26 14.26 +/- 3.38 0.054% * 2.2263% (0.99 0.02 0.02) = 0.008% HB ILE 19 - HN GLY 26 17.36 +/- 0.34 0.004% * 2.1534% (0.96 0.02 0.02) = 0.001% HG LEU 17 - HN GLY 26 21.83 +/- 1.48 0.001% * 2.1871% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN GLY 26 18.77 +/- 0.53 0.002% * 0.7611% (0.34 0.02 0.02) = 0.000% HB3 LEU 90 - HN GLY 26 32.22 +/- 2.98 0.000% * 1.7867% (0.80 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1034 (4.08, 8.12, 108.56 ppm): Eliminated by volume filter. No tentative assignment possible. 6 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 44 - HN GLY 26 10.64 +/- 0.46 47.701% * 23.4861% (0.77 0.02 0.02) = 46.747% HA LYS+ 63 - HN GLY 26 12.96 +/- 2.33 22.357% * 30.1125% (0.99 0.02 0.02) = 28.092% HB2 SER 49 - HN GLY 26 11.74 +/- 0.78 28.455% * 20.7306% (0.68 0.02 0.02) = 24.614% HA ALA 70 - HN GLY 26 22.34 +/- 0.83 0.566% * 13.5304% (0.45 0.02 0.02) = 0.319% HA VAL 105 - HN GLY 26 26.80 +/- 4.45 0.552% * 5.2854% (0.17 0.02 0.02) = 0.122% HB3 SER 77 - HN GLY 26 25.30 +/- 3.34 0.371% * 6.8550% (0.23 0.02 0.02) = 0.106% Peak unassigned. Peak 1035 (7.43, 7.43, 108.50 ppm): 1 diagonal assignment: * HN THR 61 - HN THR 61 (0.96) kept Peak 1036 (8.82, 7.43, 108.50 ppm): 3 chemical-shift based assignments, quality = 0.834, support = 4.22, residual support = 11.3: * T HN LYS+ 60 - HN THR 61 2.85 +/- 0.37 99.759% * 98.8896% (0.83 4.22 11.34) = 99.999% kept HN ASN 57 - HN THR 61 8.60 +/- 1.00 0.240% * 0.5608% (1.00 0.02 0.02) = 0.001% HN LYS+ 32 - HN THR 61 18.76 +/- 0.80 0.001% * 0.5497% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1037 (1.84, 7.43, 108.50 ppm): 9 chemical-shift based assignments, quality = 0.92, support = 3.13, residual support = 2.45: * HB2 PRO 59 - HN THR 61 3.96 +/- 0.72 80.956% * 96.4439% (0.92 3.13 2.45) = 99.838% kept HB3 PRO 59 - HN THR 61 5.12 +/- 0.52 18.431% * 0.6660% (1.00 0.02 2.45) = 0.157% HB2 LYS+ 66 - HN THR 61 11.56 +/- 1.91 0.516% * 0.6543% (0.98 0.02 0.02) = 0.004% HB3 LYS+ 72 - HN THR 61 15.63 +/- 2.36 0.035% * 0.4585% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 72 - HN THR 61 15.27 +/- 3.02 0.056% * 0.2060% (0.31 0.02 0.02) = 0.000% HB2 PRO 104 - HN THR 61 26.85 +/- 3.49 0.003% * 0.4318% (0.65 0.02 0.02) = 0.000% HG3 PRO 112 - HN THR 61 28.06 +/- 3.18 0.002% * 0.6660% (1.00 0.02 0.02) = 0.000% HB2 GLU- 109 - HN THR 61 32.93 +/- 5.32 0.001% * 0.1486% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 117 - HN THR 61 38.80 +/- 2.77 0.000% * 0.3249% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.10, 7.43, 108.50 ppm): 8 chemical-shift based assignments, quality = 0.99, support = 3.07, residual support = 22.4: * QG2 THR 61 - HN THR 61 3.06 +/- 0.62 99.977% * 97.9207% (0.99 3.07 22.39) = 100.000% kept QG2 THR 79 - HN THR 61 21.21 +/- 4.57 0.006% * 0.5369% (0.83 0.02 0.02) = 0.000% HG LEU 74 - HN THR 61 18.17 +/- 2.45 0.005% * 0.6386% (0.99 0.02 0.02) = 0.000% QG2 THR 96 - HN THR 61 18.75 +/- 2.54 0.004% * 0.3639% (0.57 0.02 0.02) = 0.000% QB ALA 33 - HN THR 61 17.76 +/- 0.82 0.005% * 0.0992% (0.15 0.02 0.02) = 0.000% QG2 THR 95 - HN THR 61 21.88 +/- 2.08 0.001% * 0.1984% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN THR 61 21.69 +/- 1.12 0.002% * 0.0992% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN THR 61 29.55 +/- 3.64 0.000% * 0.1431% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1039 (2.02, 7.43, 108.50 ppm): 15 chemical-shift based assignments, quality = 0.47, support = 0.0105, residual support = 0.0105: HG2 GLU- 64 - HN THR 61 7.18 +/- 1.88 35.587% * 8.0375% (0.90 0.02 0.02) = 52.456% kept HB VAL 62 - HN THR 61 6.24 +/- 0.55 48.001% * 2.7661% (0.31 0.02 28.29) = 24.351% HB3 GLU- 45 - HN THR 61 9.08 +/- 2.18 13.391% * 7.4858% (0.83 0.02 0.02) = 18.384% HB2 LYS+ 44 - HN THR 61 10.06 +/- 0.86 2.755% * 8.7847% (0.98 0.02 0.02) = 4.438% HB3 PRO 31 - HN THR 61 15.69 +/- 0.78 0.168% * 8.7847% (0.98 0.02 0.02) = 0.270% HB3 GLU- 75 - HN THR 61 21.48 +/- 3.05 0.046% * 3.7416% (0.42 0.02 0.02) = 0.032% HB2 GLU- 18 - HN THR 61 23.97 +/- 1.80 0.014% * 7.4858% (0.83 0.02 0.02) = 0.019% HB3 PRO 112 - HN THR 61 27.83 +/- 3.92 0.008% * 8.8828% (0.99 0.02 0.02) = 0.013% HB2 PRO 112 - HN THR 61 27.80 +/- 3.88 0.008% * 8.9621% (1.00 0.02 0.02) = 0.013% HB VAL 105 - HN THR 61 28.93 +/- 4.24 0.006% * 6.8491% (0.76 0.02 0.02) = 0.007% HB3 GLU- 107 - HN THR 61 32.15 +/- 5.52 0.004% * 6.1562% (0.69 0.02 0.02) = 0.005% HB3 LYS+ 110 - HN THR 61 29.55 +/- 4.47 0.005% * 4.7152% (0.53 0.02 0.02) = 0.004% HG2 PRO 86 - HN THR 61 30.73 +/- 2.30 0.003% * 5.7976% (0.65 0.02 0.02) = 0.003% HG2 PRO 116 - HN THR 61 33.39 +/- 2.90 0.002% * 8.7847% (0.98 0.02 0.02) = 0.003% HG3 PRO 86 - HN THR 61 31.04 +/- 2.09 0.003% * 2.7661% (0.31 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 16 structures by 1.86 A, eliminated. Peak unassigned. Peak 1040 (4.33, 7.43, 108.50 ppm): 6 chemical-shift based assignments, quality = 0.686, support = 3.64, residual support = 22.4: * O HB THR 61 - HN THR 61 3.37 +/- 0.45 99.905% * 98.0094% (0.69 3.64 22.39) = 100.000% kept HA1 GLY 26 - HN THR 61 12.23 +/- 1.91 0.078% * 0.1552% (0.20 0.02 0.02) = 0.000% HA ILE 29 - HN THR 61 15.13 +/- 1.44 0.016% * 0.4126% (0.53 0.02 0.02) = 0.000% HA PRO 112 - HN THR 61 28.01 +/- 3.39 0.000% * 0.6279% (0.80 0.02 0.02) = 0.000% HA VAL 94 - HN THR 61 29.44 +/- 2.26 0.000% * 0.5993% (0.76 0.02 0.02) = 0.000% HA PRO 104 - HN THR 61 26.98 +/- 4.60 0.001% * 0.1955% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1041 (4.68, 7.43, 108.50 ppm): 6 chemical-shift based assignments, quality = 0.979, support = 2.99, residual support = 22.4: * O HA THR 61 - HN THR 61 2.93 +/- 0.01 99.999% * 97.8041% (0.98 2.99 22.39) = 100.000% kept HA TYR 83 - HN THR 61 22.87 +/- 2.40 0.001% * 0.5102% (0.76 0.02 0.02) = 0.000% HA ASP- 36 - HN THR 61 25.23 +/- 2.27 0.000% * 0.1856% (0.28 0.02 0.02) = 0.000% HA ASN 119 - HN THR 61 37.11 +/- 3.45 0.000% * 0.6676% (1.00 0.02 0.02) = 0.000% HA ASN 89 - HN THR 61 37.69 +/- 3.07 0.000% * 0.6661% (1.00 0.02 0.02) = 0.000% HA LYS+ 120 - HN THR 61 35.24 +/- 2.94 0.000% * 0.1665% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1042 (2.29, 7.43, 108.50 ppm): 4 chemical-shift based assignments, quality = 0.497, support = 1.49, residual support = 1.24: HA1 GLY 58 - HN THR 61 5.08 +/- 0.81 79.730% * 94.3431% (0.50 1.50 1.25) = 99.460% kept HG3 GLU- 64 - HN THR 61 7.11 +/- 1.46 20.267% * 2.0160% (0.80 0.02 0.02) = 0.540% HB2 PRO 86 - HN THR 61 32.17 +/- 2.25 0.001% * 2.5121% (1.00 0.02 0.02) = 0.000% HB3 PRO 86 - HN THR 61 31.11 +/- 2.44 0.002% * 1.1288% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 7 structures by 0.16 A, kept. Peak 1043 (1.45, 7.43, 108.50 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 2.9, residual support = 11.3: * HB3 LYS+ 60 - HN THR 61 3.79 +/- 0.71 99.520% * 96.9056% (0.49 2.90 11.34) = 99.997% kept HB3 LEU 67 - HN THR 61 12.53 +/- 2.01 0.186% * 0.9427% (0.69 0.02 0.02) = 0.002% HG3 LYS+ 55 - HN THR 61 12.57 +/- 1.81 0.222% * 0.3816% (0.28 0.02 0.02) = 0.001% HG LEU 74 - HN THR 61 18.17 +/- 2.45 0.027% * 0.4106% (0.30 0.02 0.02) = 0.000% QB ALA 70 - HN THR 61 16.22 +/- 2.56 0.044% * 0.2403% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 113 - HN THR 61 27.85 +/- 2.48 0.001% * 0.3422% (0.25 0.02 0.02) = 0.000% HG LEU 90 - HN THR 61 38.20 +/- 3.65 0.000% * 0.7770% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1044 (0.37, 7.43, 108.50 ppm): 3 chemical-shift based assignments, quality = 0.248, support = 1.76, residual support = 5.45: * QD1 ILE 48 - HN THR 61 5.16 +/- 0.35 87.155% * 94.6308% (0.25 1.77 5.48) = 99.541% kept HG13 ILE 48 - HN THR 61 7.80 +/- 0.48 7.516% * 4.2976% (1.00 0.02 5.48) = 0.390% HG12 ILE 48 - HN THR 61 8.25 +/- 0.56 5.329% * 1.0716% (0.25 0.02 5.48) = 0.069% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1045 (8.25, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1046 (4.27, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1047 (4.82, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1048 (3.90, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1049 (6.81, 8.25, 108.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1050 (9.03, 9.03, 108.30 ppm): 1 diagonal assignment: * HN THR 79 - HN THR 79 (0.92) kept Peak 1051 (4.55, 9.03, 108.30 ppm): 5 chemical-shift based assignments, quality = 0.604, support = 1.67, residual support = 3.7: * O HA THR 79 - HN THR 79 2.93 +/- 0.01 55.094% * 54.9793% (1.00 2.76 6.12) = 60.506% kept O HA LYS+ 78 - HN THR 79 3.07 +/- 0.40 44.730% * 44.1994% (0.41 5.41 33.91) = 39.493% HA ALA 103 - HN THR 79 11.62 +/- 3.82 0.160% * 0.2888% (0.73 0.02 0.02) = 0.001% HA LEU 17 - HN THR 79 14.34 +/- 1.49 0.005% * 0.3968% (1.00 0.02 0.02) = 0.000% HA LYS+ 72 - HN THR 79 13.20 +/- 2.51 0.012% * 0.1357% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.14, 9.03, 108.30 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 4.63, residual support = 33.9: * HB3 LYS+ 78 - HN THR 79 3.66 +/- 0.33 96.582% * 98.0333% (0.90 4.63 33.91) = 99.988% kept HB3 GLU- 75 - HN THR 79 9.58 +/- 1.72 1.448% * 0.3429% (0.73 0.02 0.02) = 0.005% HG3 GLN 102 - HN THR 79 11.93 +/- 2.86 0.941% * 0.4722% (1.00 0.02 0.02) = 0.005% HG2 PRO 104 - HN THR 79 11.47 +/- 3.48 1.016% * 0.1457% (0.31 0.02 0.02) = 0.002% HB VAL 47 - HN THR 79 21.51 +/- 3.87 0.005% * 0.4467% (0.94 0.02 0.02) = 0.000% HB2 ASP- 28 - HN THR 79 23.97 +/- 5.05 0.005% * 0.4467% (0.94 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 79 23.42 +/- 4.76 0.003% * 0.1124% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1053 (2.36, 9.03, 108.30 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.57, residual support = 33.9: * HB2 LYS+ 78 - HN THR 79 2.43 +/- 0.65 99.851% * 96.8232% (0.25 5.57 33.91) = 99.998% kept HB2 CYS 121 - HN THR 79 16.61 +/- 5.05 0.149% * 1.2866% (0.92 0.02 0.02) = 0.002% HA1 GLY 58 - HN THR 79 23.42 +/- 4.76 0.000% * 0.8780% (0.63 0.02 0.02) = 0.000% HG3 GLU- 50 - HN THR 79 29.12 +/- 3.71 0.000% * 1.0121% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1054 (1.62, 9.03, 108.30 ppm): 10 chemical-shift based assignments, quality = 0.99, support = 4.32, residual support = 33.9: * HG3 LYS+ 78 - HN THR 79 2.66 +/- 0.84 99.662% * 97.0949% (0.99 4.32 33.91) = 99.999% kept HG12 ILE 101 - HN THR 79 11.67 +/- 2.11 0.191% * 0.3634% (0.80 0.02 0.02) = 0.001% HB ILE 100 - HN THR 79 12.42 +/- 2.84 0.099% * 0.3634% (0.80 0.02 0.02) = 0.000% HB3 LEU 17 - HN THR 79 14.16 +/- 1.47 0.020% * 0.3296% (0.73 0.02 0.02) = 0.000% HB2 LEU 67 - HN THR 79 15.87 +/- 2.65 0.010% * 0.3634% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 110 - HN THR 79 19.14 +/- 3.14 0.006% * 0.4071% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 110 - HN THR 79 18.99 +/- 2.71 0.005% * 0.3937% (0.87 0.02 0.02) = 0.000% HG LEU 23 - HN THR 79 20.25 +/- 5.58 0.003% * 0.3296% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 32 - HN THR 79 20.43 +/- 2.63 0.002% * 0.2753% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 32 - HN THR 79 20.64 +/- 2.17 0.003% * 0.0795% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1055 (7.53, 9.03, 108.30 ppm): 1 chemical-shift based assignment, quality = 0.964, support = 1.5, residual support = 8.64: * T HN ASP- 82 - HN THR 79 3.89 +/- 0.43 100.000% *100.0000% (0.96 1.50 8.64) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1056 (1.10, 9.03, 108.30 ppm): 5 chemical-shift based assignments, quality = 0.945, support = 4.44, residual support = 6.12: * QG2 THR 79 - HN THR 79 2.48 +/- 0.45 99.796% * 98.6966% (0.94 4.44 6.12) = 99.999% kept QG2 THR 95 - HN THR 79 11.23 +/- 3.49 0.131% * 0.2107% (0.45 0.02 0.02) = 0.000% HG LEU 74 - HN THR 79 10.21 +/- 1.39 0.042% * 0.4658% (0.99 0.02 0.02) = 0.000% QG2 THR 96 - HN THR 79 10.69 +/- 1.65 0.031% * 0.1932% (0.41 0.02 0.02) = 0.000% QG2 THR 61 - HN THR 79 19.41 +/- 3.82 0.001% * 0.4338% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1057 (1.36, 9.03, 108.30 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 5.42, residual support = 33.9: * HG2 LYS+ 78 - HN THR 79 2.85 +/- 0.82 99.472% * 97.3589% (0.73 5.42 33.91) = 99.998% kept HG LEU 74 - HN THR 79 10.21 +/- 1.39 0.323% * 0.2655% (0.54 0.02 0.02) = 0.001% QB ALA 91 - HN THR 79 14.91 +/- 3.66 0.069% * 0.4952% (1.00 0.02 0.02) = 0.000% HG3 ARG+ 22 - HN THR 79 18.10 +/- 6.38 0.067% * 0.4684% (0.94 0.02 0.02) = 0.000% HB2 LEU 17 - HN THR 79 13.85 +/- 1.55 0.038% * 0.2036% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HN THR 79 15.79 +/- 2.09 0.013% * 0.4571% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 20 - HN THR 79 17.21 +/- 4.15 0.010% * 0.4908% (0.99 0.02 0.02) = 0.000% QG2 THR 39 - HN THR 79 19.27 +/- 2.49 0.008% * 0.2605% (0.53 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1058 (8.32, 8.33, 108.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1059 (3.92, 8.33, 108.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1060 (8.23, 8.24, 106.55 ppm): 1 diagonal assignment: * HN GLY 58 - HN GLY 58 (0.95) kept Peak 1061 (2.21, 8.24, 106.55 ppm): 15 chemical-shift based assignments, quality = 0.338, support = 2.5, residual support = 11.2: * O HA1 GLY 58 - HN GLY 58 2.58 +/- 0.23 98.946% * 83.0897% (0.34 2.50 11.17) = 99.978% kept HG3 GLU- 54 - HN GLY 58 8.23 +/- 1.68 0.650% * 1.8751% (0.95 0.02 0.02) = 0.015% HB2 GLU- 50 - HN GLY 58 8.55 +/- 1.99 0.373% * 1.5558% (0.79 0.02 0.02) = 0.007% HB3 PRO 52 - HN GLY 58 10.70 +/- 1.04 0.027% * 0.8711% (0.44 0.02 0.02) = 0.000% HB VAL 99 - HN GLY 58 18.16 +/- 2.36 0.001% * 0.8711% (0.44 0.02 0.02) = 0.000% HG3 GLU- 109 - HN GLY 58 33.72 +/- 6.12 0.000% * 1.7425% (0.89 0.02 0.02) = 0.000% HG3 GLU- 18 - HN GLY 58 22.13 +/- 1.21 0.000% * 1.4109% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 113 - HN GLY 58 26.20 +/- 1.69 0.000% * 1.6854% (0.86 0.02 0.02) = 0.000% HG3 GLU- 75 - HN GLY 58 24.36 +/- 2.35 0.000% * 0.4845% (0.25 0.02 0.02) = 0.000% HG3 GLU- 107 - HN GLY 58 34.09 +/- 5.48 0.000% * 1.4848% (0.76 0.02 0.02) = 0.000% HB3 GLU- 75 - HN GLY 58 23.66 +/- 2.43 0.000% * 0.2722% (0.14 0.02 0.02) = 0.000% HB3 PRO 104 - HN GLY 58 28.10 +/- 2.88 0.000% * 0.3845% (0.20 0.02 0.02) = 0.000% HG3 MET 126 - HN GLY 58 41.50 +/- 7.36 0.000% * 1.8379% (0.94 0.02 0.02) = 0.000% HG2 MET 126 - HN GLY 58 40.98 +/- 7.66 0.000% * 1.3346% (0.68 0.02 0.02) = 0.000% HG3 MET 118 - HN GLY 58 36.50 +/- 3.21 0.000% * 1.1000% (0.56 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1062 (2.78, 8.24, 106.55 ppm): 7 chemical-shift based assignments, quality = 0.883, support = 2.49, residual support = 11.1: * O HA1 GLY 58 - HN GLY 58 2.58 +/- 0.23 48.222% * 96.6587% (0.89 2.50 11.17) = 99.453% kept O HA2 GLY 58 - HN GLY 58 2.64 +/- 0.31 42.765% * 0.4186% (0.48 0.02 11.17) = 0.382% HB3 ASN 57 - HN GLY 58 3.65 +/- 0.62 9.012% * 0.8600% (0.99 0.02 22.54) = 0.165% HE3 LYS+ 32 - HN GLY 58 20.91 +/- 1.45 0.000% * 0.3228% (0.37 0.02 0.02) = 0.000% HB2 ASN 119 - HN GLY 58 37.05 +/- 3.07 0.000% * 0.8600% (0.99 0.02 0.02) = 0.000% HB3 ASN 89 - HN GLY 58 37.73 +/- 3.91 0.000% * 0.6886% (0.79 0.02 0.02) = 0.000% HE3 LYS+ 111 - HN GLY 58 30.09 +/- 4.01 0.000% * 0.1915% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.38, 8.24, 106.55 ppm): 10 chemical-shift based assignments, quality = 0.986, support = 1.91, residual support = 22.5: * O HA ASN 57 - HN GLY 58 3.40 +/- 0.23 96.455% * 93.8040% (0.99 1.91 22.54) = 99.978% kept HA LYS+ 60 - HN GLY 58 8.05 +/- 0.65 0.720% * 0.9485% (0.95 0.02 0.02) = 0.008% HA2 GLY 26 - HN GLY 58 8.12 +/- 1.02 0.963% * 0.5961% (0.60 0.02 0.02) = 0.006% HA1 GLY 26 - HN GLY 58 7.82 +/- 1.05 1.515% * 0.2733% (0.27 0.02 0.02) = 0.005% HA TRP 51 - HN GLY 58 9.16 +/- 0.93 0.342% * 0.9297% (0.94 0.02 0.96) = 0.004% HA THR 38 - HN GLY 58 18.85 +/- 1.25 0.004% * 0.8815% (0.89 0.02 0.02) = 0.000% HA ALA 37 - HN GLY 58 22.69 +/- 1.01 0.001% * 0.9742% (0.98 0.02 0.02) = 0.000% HA THR 95 - HN GLY 58 26.82 +/- 1.55 0.000% * 0.4784% (0.48 0.02 0.02) = 0.000% HA SER 88 - HN GLY 58 35.85 +/- 2.67 0.000% * 0.6358% (0.64 0.02 0.02) = 0.000% HA LYS+ 117 - HN GLY 58 36.98 +/- 2.00 0.000% * 0.4784% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1064 (8.81, 8.24, 106.55 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 2.91, residual support = 22.5: * T HN ASN 57 - HN GLY 58 2.62 +/- 0.46 98.981% * 98.7547% (0.91 2.91 22.54) = 99.995% kept HN LYS+ 60 - HN GLY 58 6.71 +/- 0.85 1.016% * 0.4466% (0.60 0.02 0.02) = 0.005% HN LYS+ 32 - HN GLY 58 17.32 +/- 1.06 0.002% * 0.6150% (0.83 0.02 0.02) = 0.000% HN SER 69 - HN GLY 58 18.07 +/- 1.05 0.001% * 0.1836% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1065 (1.73, 8.24, 106.55 ppm): 4 chemical-shift based assignments, quality = 0.824, support = 0.692, residual support = 0.968: HB ILE 48 - HN GLY 58 4.65 +/- 1.07 92.381% * 95.5258% (0.83 0.69 0.97) = 99.722% kept HB3 GLU- 50 - HN GLY 58 8.75 +/- 1.80 7.613% * 3.2315% (0.97 0.02 0.02) = 0.278% HB2 ARG+ 84 - HN GLY 58 27.18 +/- 2.95 0.004% * 0.5087% (0.15 0.02 0.02) = 0.000% HB VAL 94 - HN GLY 58 29.56 +/- 1.20 0.002% * 0.7340% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.04 A, kept. Peak 1066 (9.49, 8.24, 106.55 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 0.633, residual support = 0.957: * HE1 TRP 51 - HN GLY 58 4.90 +/- 0.52 99.945% * 95.0975% (0.76 0.63 0.96) = 99.999% kept HN ALA 70 - HN GLY 58 20.15 +/- 1.79 0.029% * 3.9223% (0.99 0.02 0.02) = 0.001% HN HIS+ 98 - HN GLY 58 20.45 +/- 1.66 0.026% * 0.9802% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1067 (2.90, 8.24, 106.55 ppm): 4 chemical-shift based assignments, quality = 0.693, support = 2.5, residual support = 11.2: * O HA1 GLY 58 - HN GLY 58 2.58 +/- 0.23 99.927% * 98.5275% (0.69 2.50 11.17) = 100.000% kept HE3 LYS+ 60 - HN GLY 58 10.23 +/- 1.57 0.071% * 0.1968% (0.17 0.02 0.02) = 0.000% HB2 HIS+ 98 - HN GLY 58 19.57 +/- 1.86 0.001% * 1.1237% (0.99 0.02 0.02) = 0.000% HG3 MET 97 - HN GLY 58 20.75 +/- 1.52 0.000% * 0.1521% (0.13 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1068 (-0.95, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1069 (6.70, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1070 (3.15, 8.24, 103.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1071 (3.45, 8.37, 103.40 ppm): 8 chemical-shift based assignments, quality = 0.408, support = 3.14, residual support = 12.5: * O HA1 GLY 71 - HN GLY 71 2.82 +/- 0.17 79.020% * 94.0976% (0.41 3.15 12.58) = 99.751% kept HB2 SER 69 - HN GLY 71 4.64 +/- 1.39 20.468% * 0.8810% (0.60 0.02 1.42) = 0.242% HA VAL 80 - HN GLY 71 12.97 +/- 5.30 0.381% * 1.2600% (0.86 0.02 0.02) = 0.006% HA THR 39 - HN GLY 71 9.74 +/- 1.64 0.102% * 0.5972% (0.41 0.02 0.02) = 0.001% HD3 PRO 31 - HN GLY 71 12.27 +/- 0.83 0.014% * 0.5452% (0.37 0.02 0.02) = 0.000% HB THR 79 - HN GLY 71 15.70 +/- 3.81 0.008% * 0.9397% (0.64 0.02 0.02) = 0.000% HA VAL 62 - HN GLY 71 15.60 +/- 2.04 0.005% * 1.3741% (0.94 0.02 0.02) = 0.000% HA ILE 48 - HN GLY 71 18.65 +/- 1.34 0.001% * 0.3052% (0.21 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1072 (8.36, 8.37, 103.40 ppm): 1 diagonal assignment: * HN GLY 71 - HN GLY 71 (0.92) kept Peak 1073 (4.10, 8.37, 103.40 ppm): 8 chemical-shift based assignments, quality = 0.863, support = 3.0, residual support = 17.7: * O HA ALA 70 - HN GLY 71 3.28 +/- 0.30 99.877% * 97.0013% (0.86 3.00 17.72) = 99.999% kept HA LYS+ 44 - HN GLY 71 12.20 +/- 1.22 0.062% * 0.4889% (0.65 0.02 0.02) = 0.000% HA THR 46 - HN GLY 71 16.15 +/- 1.44 0.011% * 0.6465% (0.86 0.02 0.02) = 0.000% HA VAL 105 - HN GLY 71 17.38 +/- 2.19 0.006% * 0.7436% (0.99 0.02 0.02) = 0.000% HA LYS+ 63 - HN GLY 71 15.89 +/- 3.59 0.036% * 0.1305% (0.17 0.02 0.02) = 0.000% HB THR 106 - HN GLY 71 19.86 +/- 2.46 0.003% * 0.4821% (0.64 0.02 0.02) = 0.000% HD2 PRO 59 - HN GLY 71 19.61 +/- 2.98 0.005% * 0.1150% (0.15 0.02 0.02) = 0.000% HA ARG+ 53 - HN GLY 71 27.82 +/- 2.24 0.000% * 0.3921% (0.52 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1074 (0.66, 8.37, 103.40 ppm): 4 chemical-shift based assignments, quality = 0.458, support = 0.012, residual support = 0.012: QG1 VAL 62 - HN GLY 71 11.34 +/- 2.44 31.022% * 51.3071% (0.76 0.02 0.02) = 60.181% kept QD1 ILE 19 - HN GLY 71 10.06 +/- 1.10 41.479% * 13.2861% (0.20 0.02 0.02) = 20.837% HG12 ILE 19 - HN GLY 71 11.48 +/- 1.47 21.634% * 18.6663% (0.28 0.02 0.02) = 15.269% * QG2 VAL 94 - HN GLY 71 14.43 +/- 1.97 5.865% * 16.7405% (0.25 0.02 0.02) = 3.712% Reference assignment eliminated. Distance limit 5.50 A violated in 20 structures by 5.84 A, eliminated. Peak unassigned. Peak 1075 (1.47, 8.37, 103.40 ppm): 3 chemical-shift based assignments, quality = 0.644, support = 4.05, residual support = 17.7: * QB ALA 70 - HN GLY 71 3.23 +/- 0.45 98.118% * 99.0412% (0.64 4.05 17.72) = 99.989% kept HB3 LEU 67 - HN GLY 71 7.36 +/- 1.39 1.168% * 0.7550% (0.99 0.02 0.02) = 0.009% HG LEU 74 - HN GLY 71 8.13 +/- 0.80 0.713% * 0.2037% (0.27 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1076 (7.96, 8.37, 103.40 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 4.22, residual support = 14.6: * HN LYS+ 72 - HN GLY 71 2.06 +/- 0.46 99.985% * 99.8776% (0.96 4.22 14.62) = 100.000% kept HN LEU 43 - HN GLY 71 9.74 +/- 1.37 0.015% * 0.1224% (0.25 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1077 (9.50, 8.37, 103.40 ppm): 2 chemical-shift based assignments, quality = 0.941, support = 3.62, residual support = 17.7: * HN ALA 70 - HN GLY 71 2.14 +/- 0.41 100.000% * 99.4512% (0.94 3.62 17.72) = 100.000% kept HE1 TRP 51 - HN GLY 71 22.93 +/- 1.61 0.000% * 0.5488% (0.94 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1078 (4.90, 8.37, 103.40 ppm): 5 chemical-shift based assignments, quality = 0.446, support = 1.42, residual support = 1.42: HA SER 69 - HN GLY 71 3.69 +/- 0.15 97.797% * 94.3402% (0.45 1.42 1.42) = 99.964% kept HA ALA 33 - HN GLY 71 8.94 +/- 1.67 0.892% * 1.7966% (0.60 0.02 0.02) = 0.017% HA HIS+ 98 - HN GLY 71 9.14 +/- 1.76 1.175% * 1.3280% (0.45 0.02 0.02) = 0.017% HA GLN 102 - HN GLY 71 13.14 +/- 1.32 0.057% * 1.7966% (0.60 0.02 0.02) = 0.001% HA ILE 19 - HN GLY 71 12.57 +/- 1.22 0.078% * 0.7386% (0.25 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1079 (-0.95, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1080 (10.50, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1081 (9.88, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1082 (5.92, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1083 (0.57, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1084 (-0.39, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1085 (1.38, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1086 (4.85, 12.93, 103.30 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1087 (0.84, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1088 (1.98, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1089 (4.77, 8.42, 122.70 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1090 (9.35, 9.36, 115.05 ppm): 1 diagonal assignment: * HN THR 24 - HN THR 24 (0.88) kept Peak 1091 (4.78, 9.36, 115.05 ppm): 4 chemical-shift based assignments, quality = 0.575, support = 0.0122, residual support = 0.0122: HA LYS+ 113 - HN THR 24 21.81 +/- 1.43 51.247% * 31.8123% (0.95 0.02 0.02) = 60.758% kept HA ASP- 115 - HN THR 24 26.09 +/- 2.24 19.357% * 30.4294% (0.90 0.02 0.02) = 21.952% HA PRO 116 - HN THR 24 28.55 +/- 2.34 11.397% * 32.6721% (0.97 0.02 0.02) = 13.878% HA GLU- 107 - HN THR 24 28.45 +/- 5.57 17.999% * 5.0861% (0.15 0.02 0.02) = 3.412% Distance limit 5.50 A violated in 20 structures by 16.31 A, eliminated. Peak unassigned. Peak 1092 (1.54, 9.36, 115.05 ppm): 10 chemical-shift based assignments, quality = 0.816, support = 3.1, residual support = 8.9: * QG2 THR 24 - HN THR 24 2.98 +/- 0.71 72.873% * 96.9101% (0.82 3.11 8.93) = 99.718% kept HB3 LEU 23 - HN THR 24 3.88 +/- 0.60 26.089% * 0.7456% (0.98 0.02 3.29) = 0.275% HG13 ILE 29 - HN THR 24 7.24 +/- 1.13 0.843% * 0.5414% (0.71 0.02 0.02) = 0.006% HD3 LYS+ 60 - HN THR 24 13.64 +/- 4.29 0.180% * 0.1660% (0.22 0.02 0.02) = 0.000% QG2 VAL 80 - HN THR 24 19.07 +/- 4.26 0.004% * 0.6228% (0.82 0.02 0.02) = 0.000% HG LEU 43 - HN THR 24 16.83 +/- 0.75 0.003% * 0.2073% (0.27 0.02 0.02) = 0.000% HG LEU 74 - HN THR 24 17.13 +/- 1.74 0.004% * 0.1088% (0.14 0.02 0.02) = 0.000% HB ILE 19 - HN THR 24 16.95 +/- 0.62 0.003% * 0.1150% (0.15 0.02 0.02) = 0.000% HG LEU 17 - HN THR 24 20.72 +/- 1.46 0.001% * 0.1306% (0.17 0.02 0.02) = 0.000% HB3 LEU 90 - HN THR 24 31.18 +/- 2.91 0.000% * 0.4522% (0.59 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1093 (1.72, 9.36, 115.05 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 0.0195, residual support = 0.0195: HB ILE 48 - HN THR 24 7.92 +/- 0.89 95.323% * 65.4753% (0.90 0.02 0.02) = 97.478% kept HB3 GLU- 50 - HN THR 24 13.54 +/- 1.28 4.677% * 34.5247% (0.48 0.02 0.02) = 2.522% Distance limit 5.50 A violated in 20 structures by 2.42 A, eliminated. Peak unassigned. Peak 1094 (4.09, 9.36, 115.05 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA LYS+ 44 - HN THR 24 10.46 +/- 0.80 42.565% * 20.9652% (0.72 0.02 0.02) = 46.095% HA LYS+ 63 - HN THR 24 11.24 +/- 2.67 38.268% * 22.7246% (0.78 0.02 0.02) = 44.918% HB2 SER 49 - HN THR 24 13.46 +/- 0.92 10.648% * 9.6805% (0.33 0.02 0.02) = 5.324% HA THR 46 - HN THR 24 14.52 +/- 0.68 6.018% * 6.3183% (0.22 0.02 0.02) = 1.964% HA ALA 70 - HN THR 24 21.05 +/- 0.85 0.693% * 22.7246% (0.78 0.02 0.02) = 0.814% HA VAL 105 - HN THR 24 24.93 +/- 4.58 1.062% * 12.7235% (0.44 0.02 0.02) = 0.698% HB3 SER 77 - HN THR 24 22.38 +/- 3.49 0.746% * 4.8634% (0.17 0.02 0.02) = 0.187% Peak unassigned. Peak 1095 (1.91, 9.36, 115.05 ppm): 13 chemical-shift based assignments, quality = 0.927, support = 3.29, residual support = 3.28: * HB2 LEU 23 - HN THR 24 3.75 +/- 0.74 95.155% * 95.2078% (0.93 3.29 3.29) = 99.972% kept HD3 LYS+ 63 - HN THR 24 12.01 +/- 3.03 1.475% * 0.6069% (0.97 0.02 0.02) = 0.010% HB ILE 29 - HN THR 24 8.29 +/- 0.89 1.926% * 0.4446% (0.71 0.02 0.02) = 0.009% HB3 GLU- 56 - HN THR 24 11.39 +/- 2.45 0.744% * 0.5909% (0.95 0.02 0.02) = 0.005% HB3 GLU- 54 - HN THR 24 9.98 +/- 2.39 0.662% * 0.5311% (0.85 0.02 0.02) = 0.004% HB3 GLN 102 - HN THR 24 21.64 +/- 3.93 0.010% * 0.5491% (0.88 0.02 0.02) = 0.000% HG2 GLU- 18 - HN THR 24 18.44 +/- 1.67 0.013% * 0.1702% (0.27 0.02 0.02) = 0.000% HG2 PRO 112 - HN THR 24 23.27 +/- 3.53 0.005% * 0.2298% (0.37 0.02 0.02) = 0.000% HB2 GLU- 75 - HN THR 24 21.05 +/- 2.68 0.007% * 0.1212% (0.19 0.02 0.02) = 0.000% HB3 PRO 35 - HN THR 24 27.70 +/- 0.84 0.001% * 0.5311% (0.85 0.02 0.02) = 0.000% HB2 PRO 116 - HN THR 24 27.97 +/- 2.47 0.001% * 0.2745% (0.44 0.02 0.02) = 0.000% HB3 MET 118 - HN THR 24 31.12 +/- 2.88 0.000% * 0.4446% (0.71 0.02 0.02) = 0.000% HB3 CYS 123 - HN THR 24 32.91 +/- 4.09 0.000% * 0.2980% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.42, 9.36, 115.05 ppm): 7 chemical-shift based assignments, quality = 0.473, support = 0.925, residual support = 5.16: * O HB THR 24 - HN THR 24 2.49 +/- 0.46 69.615% * 36.7643% (0.82 1.60 8.93) = 57.804% kept O HA THR 24 - HN THR 24 2.86 +/- 0.05 30.371% * 61.5149% (0.71 3.08 8.93) = 42.196% HA LYS+ 66 - HN THR 24 11.36 +/- 1.70 0.010% * 0.5203% (0.93 0.02 0.02) = 0.000% HA VAL 99 - HN THR 24 15.80 +/- 2.49 0.002% * 0.0963% (0.17 0.02 0.02) = 0.000% HA LYS+ 111 - HN THR 24 23.75 +/- 3.39 0.000% * 0.4771% (0.85 0.02 0.02) = 0.000% HA CYS 121 - HN THR 24 28.42 +/- 2.92 0.000% * 0.5308% (0.95 0.02 0.02) = 0.000% HA THR 95 - HN THR 24 21.96 +/- 1.58 0.000% * 0.0963% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1098 (4.27, 8.43, 123.78 ppm): 28 chemical-shift based assignments, quality = 0.988, support = 2.21, residual support = 4.47: * O HA PRO 52 - HN ARG+ 53 3.08 +/- 0.39 97.781% * 86.0860% (0.99 2.21 4.47) = 99.988% kept HA GLU- 56 - HN ARG+ 53 7.50 +/- 1.18 0.898% * 0.4092% (0.52 0.02 0.02) = 0.004% HA THR 106 - HN CYS 123 10.58 +/- 2.91 0.585% * 0.5381% (0.68 0.02 0.02) = 0.004% HA ALA 91 - HN CYS 123 12.25 +/- 3.45 0.155% * 0.7816% (0.99 0.02 0.02) = 0.001% HD3 PRO 59 - HN ARG+ 53 10.87 +/- 2.46 0.154% * 0.7778% (0.99 0.02 0.02) = 0.001% HA PRO 104 - HN CYS 123 10.02 +/- 1.76 0.227% * 0.1209% (0.15 0.02 0.02) = 0.000% HA SER 85 - HN CYS 123 14.95 +/- 2.86 0.022% * 0.7834% (1.00 0.02 0.02) = 0.000% HA LEU 90 - HN CYS 123 14.54 +/- 2.86 0.029% * 0.4121% (0.52 0.02 0.02) = 0.000% HA GLU- 75 - HN CYS 123 16.96 +/- 4.21 0.017% * 0.5987% (0.76 0.02 0.02) = 0.000% HA LYS+ 108 - HN CYS 123 13.44 +/- 3.17 0.057% * 0.1550% (0.20 0.02 0.02) = 0.000% HA ARG+ 84 - HN CYS 123 16.53 +/- 3.05 0.010% * 0.7678% (0.98 0.02 0.02) = 0.000% HA2 GLY 114 - HN CYS 123 14.55 +/- 2.58 0.023% * 0.3220% (0.41 0.02 0.02) = 0.000% HA PRO 59 - HN ARG+ 53 12.26 +/- 2.06 0.036% * 0.1362% (0.17 0.02 0.02) = 0.000% HA VAL 65 - HN ARG+ 53 18.51 +/- 2.02 0.003% * 0.7709% (0.98 0.02 0.02) = 0.000% HA VAL 65 - HN CYS 123 28.00 +/- 3.00 0.000% * 0.7764% (0.99 0.02 0.02) = 0.000% HA ARG+ 84 - HN ARG+ 53 29.20 +/- 2.85 0.000% * 0.7624% (0.97 0.02 0.02) = 0.000% HA GLU- 75 - HN ARG+ 53 29.48 +/- 2.36 0.000% * 0.5944% (0.76 0.02 0.02) = 0.000% HA SER 85 - HN ARG+ 53 30.82 +/- 2.01 0.000% * 0.7778% (0.99 0.02 0.02) = 0.000% HD3 PRO 59 - HN CYS 123 35.88 +/- 4.12 0.000% * 0.7834% (1.00 0.02 0.02) = 0.000% HA2 GLY 114 - HN ARG+ 53 31.19 +/- 2.37 0.000% * 0.3198% (0.41 0.02 0.02) = 0.000% HA THR 106 - HN ARG+ 53 35.68 +/- 3.83 0.000% * 0.5343% (0.68 0.02 0.02) = 0.000% HA ALA 91 - HN ARG+ 53 39.61 +/- 2.73 0.000% * 0.7760% (0.99 0.02 0.02) = 0.000% HA PRO 52 - HN CYS 123 40.77 +/- 2.60 0.000% * 0.7834% (1.00 0.02 0.02) = 0.000% HA GLU- 56 - HN CYS 123 37.35 +/- 3.04 0.000% * 0.4121% (0.52 0.02 0.02) = 0.000% HA LEU 90 - HN ARG+ 53 38.78 +/- 3.10 0.000% * 0.4092% (0.52 0.02 0.02) = 0.000% HA PRO 104 - HN ARG+ 53 32.54 +/- 3.34 0.000% * 0.1200% (0.15 0.02 0.02) = 0.000% HA PRO 59 - HN CYS 123 35.89 +/- 4.43 0.000% * 0.1372% (0.17 0.02 0.02) = 0.000% HA LYS+ 108 - HN ARG+ 53 38.00 +/- 5.34 0.000% * 0.1539% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.90, 8.43, 123.78 ppm): 22 chemical-shift based assignments, quality = 0.995, support = 1.0, residual support = 2.22: * O HB3 CYS 123 - HN CYS 123 3.01 +/- 0.33 96.566% * 79.9727% (1.00 1.00 2.22) = 99.951% kept HB3 GLU- 54 - HN ARG+ 53 5.92 +/- 0.48 2.327% * 1.2716% (0.79 0.02 22.01) = 0.038% HG3 LYS+ 120 - HN CYS 123 8.15 +/- 1.20 0.598% * 0.7785% (0.48 0.02 0.02) = 0.006% HB3 GLU- 56 - HN ARG+ 53 8.61 +/- 1.25 0.320% * 0.5417% (0.34 0.02 0.02) = 0.002% HB3 GLN 102 - HN CYS 123 14.73 +/- 3.10 0.060% * 1.2223% (0.76 0.02 0.02) = 0.001% HB3 MET 118 - HN CYS 123 12.62 +/- 1.65 0.033% * 1.4765% (0.92 0.02 0.02) = 0.001% HB2 LEU 23 - HN ARG+ 53 10.86 +/- 1.48 0.076% * 0.4902% (0.30 0.02 0.02) = 0.000% HG2 GLU- 18 - HN CYS 123 17.69 +/- 2.64 0.004% * 1.4765% (0.92 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN CYS 123 17.04 +/- 3.25 0.008% * 0.7171% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ARG+ 53 18.28 +/- 2.46 0.004% * 0.8991% (0.56 0.02 0.02) = 0.000% HB3 PRO 35 - HN CYS 123 23.31 +/- 4.59 0.002% * 0.3561% (0.22 0.02 0.02) = 0.000% HG2 GLU- 18 - HN ARG+ 53 25.17 +/- 2.16 0.000% * 1.4660% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 84 - HN ARG+ 53 29.65 +/- 3.92 0.000% * 0.7120% (0.44 0.02 0.02) = 0.000% HB3 GLN 102 - HN ARG+ 53 31.79 +/- 2.82 0.000% * 1.2136% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN CYS 123 32.84 +/- 4.08 0.000% * 0.9055% (0.56 0.02 0.02) = 0.000% HB2 LEU 23 - HN CYS 123 30.55 +/- 3.39 0.000% * 0.4937% (0.31 0.02 0.02) = 0.000% HB3 PRO 35 - HN ARG+ 53 29.48 +/- 1.59 0.000% * 0.3536% (0.22 0.02 0.02) = 0.000% HB3 MET 118 - HN ARG+ 53 39.03 +/- 3.55 0.000% * 1.4660% (0.91 0.02 0.02) = 0.000% HB3 GLU- 54 - HN CYS 123 39.26 +/- 3.46 0.000% * 1.2807% (0.80 0.02 0.02) = 0.000% HB3 CYS 123 - HN ARG+ 53 41.55 +/- 2.94 0.000% * 1.5881% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 120 - HN ARG+ 53 39.29 +/- 3.03 0.000% * 0.7730% (0.48 0.02 0.02) = 0.000% HB3 GLU- 56 - HN CYS 123 37.77 +/- 3.07 0.000% * 0.5456% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1100 (4.12, 8.43, 123.78 ppm): 18 chemical-shift based assignments, quality = 0.954, support = 3.25, residual support = 10.4: * O HA ARG+ 53 - HN ARG+ 53 2.75 +/- 0.05 99.528% * 93.7628% (0.95 3.25 10.37) = 99.998% kept HB THR 106 - HN CYS 123 10.65 +/- 3.11 0.187% * 0.5405% (0.89 0.02 0.02) = 0.001% HA VAL 105 - HN CYS 123 9.68 +/- 2.14 0.178% * 0.2478% (0.41 0.02 0.02) = 0.000% HD2 PRO 59 - HN ARG+ 53 11.88 +/- 2.30 0.070% * 0.5191% (0.86 0.02 0.02) = 0.000% HA THR 46 - HN ARG+ 53 12.05 +/- 1.35 0.019% * 0.4110% (0.68 0.02 0.02) = 0.000% HB2 SER 88 - HN CYS 123 18.43 +/- 3.95 0.009% * 0.2702% (0.45 0.02 0.02) = 0.000% HA LYS+ 44 - HN ARG+ 53 14.24 +/- 0.97 0.006% * 0.3333% (0.55 0.02 0.02) = 0.000% HA2 GLY 71 - HN CYS 123 22.30 +/- 4.31 0.001% * 0.4140% (0.68 0.02 0.02) = 0.000% HA ALA 70 - HN CYS 123 19.63 +/- 3.59 0.001% * 0.0930% (0.15 0.02 0.02) = 0.000% HA2 GLY 71 - HN ARG+ 53 26.82 +/- 2.03 0.000% * 0.4110% (0.68 0.02 0.02) = 0.000% HA LYS+ 44 - HN CYS 123 27.50 +/- 2.32 0.000% * 0.3357% (0.55 0.02 0.02) = 0.000% HA THR 46 - HN CYS 123 32.27 +/- 2.40 0.000% * 0.4140% (0.68 0.02 0.02) = 0.000% HB THR 106 - HN ARG+ 53 36.25 +/- 4.70 0.000% * 0.5366% (0.89 0.02 0.02) = 0.000% HD2 PRO 59 - HN CYS 123 35.15 +/- 3.92 0.000% * 0.5228% (0.86 0.02 0.02) = 0.000% HA ALA 70 - HN ARG+ 53 26.65 +/- 1.15 0.000% * 0.0923% (0.15 0.02 0.02) = 0.000% HA VAL 105 - HN ARG+ 53 33.94 +/- 3.51 0.000% * 0.2460% (0.41 0.02 0.02) = 0.000% HB2 SER 88 - HN ARG+ 53 36.52 +/- 4.10 0.000% * 0.2683% (0.44 0.02 0.02) = 0.000% HA ARG+ 53 - HN CYS 123 41.17 +/- 2.92 0.000% * 0.5816% (0.96 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1101 (4.50, 8.43, 123.78 ppm): 12 chemical-shift based assignments, quality = 0.76, support = 1.27, residual support = 2.22: * O HA CYS 123 - HN CYS 123 2.89 +/- 0.06 97.018% * 85.5572% (0.76 1.27 2.22) = 99.939% kept HA LYS+ 55 - HN ARG+ 53 5.43 +/- 0.78 2.836% * 1.7372% (0.98 0.02 1.72) = 0.059% HA SER 77 - HN CYS 123 17.69 +/- 5.69 0.031% * 1.5313% (0.86 0.02 0.02) = 0.001% HA LYS+ 78 - HN CYS 123 17.98 +/- 7.16 0.079% * 0.5449% (0.31 0.02 0.02) = 0.001% HA ASN 76 - HN CYS 123 18.26 +/- 6.04 0.029% * 0.9995% (0.56 0.02 0.02) = 0.000% HB THR 46 - HN ARG+ 53 14.39 +/- 1.24 0.008% * 1.7372% (0.98 0.02 0.02) = 0.000% HB THR 46 - HN CYS 123 30.20 +/- 2.44 0.000% * 1.7497% (0.99 0.02 0.02) = 0.000% HA SER 77 - HN ARG+ 53 31.83 +/- 3.18 0.000% * 1.5204% (0.86 0.02 0.02) = 0.000% HA ASN 76 - HN ARG+ 53 32.09 +/- 2.54 0.000% * 0.9923% (0.56 0.02 0.02) = 0.000% HA LYS+ 78 - HN ARG+ 53 31.75 +/- 4.81 0.000% * 0.5410% (0.30 0.02 0.02) = 0.000% HA LYS+ 55 - HN CYS 123 40.47 +/- 3.04 0.000% * 1.7497% (0.99 0.02 0.02) = 0.000% HA CYS 123 - HN ARG+ 53 40.71 +/- 2.86 0.000% * 1.3395% (0.76 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1102 (3.47, 8.82, 121.40 ppm): 6 chemical-shift based assignments, quality = 0.939, support = 2.69, residual support = 8.57: HD3 PRO 31 - HN LYS+ 32 5.48 +/- 0.02 62.728% * 98.2404% (0.94 2.70 8.59) = 99.811% kept HA1 GLY 30 - HN LYS+ 32 6.03 +/- 0.16 35.500% * 0.3166% (0.41 0.02 0.47) = 0.182% HA1 GLY 71 - HN LYS+ 32 14.57 +/- 1.70 0.239% * 0.7110% (0.92 0.02 0.02) = 0.003% HB3 SER 69 - HN LYS+ 32 11.14 +/- 0.76 0.976% * 0.1349% (0.17 0.02 0.02) = 0.002% HA ILE 48 - HN LYS+ 32 12.49 +/- 0.71 0.483% * 0.2222% (0.29 0.02 0.02) = 0.002% HA VAL 80 - HN LYS+ 32 18.03 +/- 2.31 0.073% * 0.3749% (0.48 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1103 (1.48, 9.49, 134.56 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 2.3, residual support = 13.2: * O QB ALA 70 - HN ALA 70 2.67 +/- 0.40 92.449% * 98.4160% (1.00 2.30 13.18) = 99.976% kept HB2 LYS+ 72 - HN ALA 70 4.94 +/- 0.82 5.694% * 0.2930% (0.34 0.02 1.71) = 0.018% HB3 LEU 67 - HN ALA 70 7.22 +/- 1.07 0.530% * 0.4863% (0.57 0.02 0.02) = 0.003% HG3 LYS+ 72 - HN ALA 70 6.51 +/- 0.84 0.955% * 0.2142% (0.25 0.02 1.71) = 0.002% HG LEU 74 - HN ALA 70 7.92 +/- 1.41 0.372% * 0.2055% (0.24 0.02 0.02) = 0.001% HD3 LYS+ 108 - HN ALA 70 23.81 +/- 4.87 0.001% * 0.3851% (0.45 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1104 (7.97, 7.97, 120.59 ppm): 1 diagonal assignment: * HN LEU 43 - HN LEU 43 (0.71) kept Peak 1106 (3.93, 8.45, 129.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.82, residual support = 92.6: * O HA LEU 74 - HN LEU 74 2.90 +/- 0.05 97.093% * 97.1607% (1.00 3.82 92.65) = 99.990% kept HB3 SER 77 - HN LEU 74 8.35 +/- 2.32 1.920% * 0.3429% (0.67 0.02 0.02) = 0.007% HB2 SER 77 - HN LEU 74 8.45 +/- 2.13 0.942% * 0.2473% (0.49 0.02 0.02) = 0.002% HB THR 96 - HN LEU 74 12.77 +/- 2.17 0.025% * 0.5036% (0.99 0.02 0.02) = 0.000% HB3 CYS 121 - HN LEU 74 18.13 +/- 3.67 0.006% * 0.4980% (0.98 0.02 0.02) = 0.000% HA LYS+ 44 - HN LEU 74 14.72 +/- 1.02 0.006% * 0.4573% (0.90 0.02 0.02) = 0.000% HA VAL 122 - HN LEU 74 17.23 +/- 3.64 0.005% * 0.4690% (0.92 0.02 0.02) = 0.000% HA1 GLY 114 - HN LEU 74 19.15 +/- 1.84 0.001% * 0.2089% (0.41 0.02 0.02) = 0.000% HA ILE 48 - HN LEU 74 20.66 +/- 1.22 0.001% * 0.1124% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1107 (1.17, 8.45, 129.16 ppm): 6 chemical-shift based assignments, quality = 0.976, support = 5.72, residual support = 92.6: * HG LEU 74 - HN LEU 74 2.68 +/- 0.66 79.740% * 98.4814% (0.98 5.73 92.65) = 99.909% kept O HB2 LEU 74 - HN LEU 74 3.55 +/- 0.21 20.200% * 0.3523% (1.00 0.02 92.65) = 0.091% HB3 LYS+ 66 - HN LEU 74 11.11 +/- 1.76 0.030% * 0.3515% (1.00 0.02 0.02) = 0.000% HB ILE 68 - HN LEU 74 11.31 +/- 0.98 0.022% * 0.2137% (0.61 0.02 0.02) = 0.000% QG2 THR 106 - HN LEU 74 14.53 +/- 1.95 0.007% * 0.3453% (0.98 0.02 0.02) = 0.000% HG3 PRO 59 - HN LEU 74 21.88 +/- 3.17 0.001% * 0.2558% (0.73 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1108 (1.26, 8.45, 129.16 ppm): 4 chemical-shift based assignments, quality = 0.809, support = 5.72, residual support = 92.6: * HG LEU 74 - HN LEU 74 2.68 +/- 0.66 80.672% * 99.3518% (0.81 5.73 92.65) = 99.957% kept O HB3 LEU 74 - HN LEU 74 3.61 +/- 0.27 19.325% * 0.1763% (0.41 0.02 92.65) = 0.042% HG2 LYS+ 32 - HN LEU 74 16.56 +/- 1.19 0.002% * 0.4057% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN LEU 74 27.83 +/- 2.12 0.000% * 0.0662% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1109 (-0.06, 8.45, 129.16 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.92, residual support = 92.6: * QD1 LEU 74 - HN LEU 74 3.29 +/- 0.91 100.000% *100.0000% (1.00 3.92 92.65) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1110 (2.52, 8.26, 122.13 ppm): 4 chemical-shift based assignments, quality = 0.595, support = 2.21, residual support = 15.0: * O HB2 ASP- 115 - HN ASP- 115 3.09 +/- 0.51 99.981% * 96.9832% (0.59 2.21 15.01) = 100.000% kept HB3 LYS+ 81 - HN ASP- 115 14.29 +/- 1.65 0.018% * 0.2533% (0.17 0.02 0.02) = 0.000% HB2 ASP- 36 - HN ASP- 115 25.20 +/- 2.73 0.001% * 1.4337% (0.97 0.02 0.02) = 0.000% HA1 GLY 58 - HN ASP- 115 29.33 +/- 1.70 0.000% * 1.3298% (0.90 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1111 (9.50, 9.50, 128.89 ppm): 1 diagonal assignment: * HE1 TRP 51 - HE1 TRP 51 (1.00) kept Peak 1112 (7.31, 9.50, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 1.2, residual support = 58.2: * O HZ2 TRP 51 - HE1 TRP 51 2.85 +/- 0.00 99.613% * 86.5090% (0.45 1.20 58.17) = 99.992% kept HN ILE 48 - HE1 TRP 51 7.84 +/- 1.03 0.326% * 1.5668% (0.49 0.02 2.89) = 0.006% HN VAL 47 - HE1 TRP 51 10.30 +/- 1.12 0.056% * 3.0449% (0.95 0.02 2.60) = 0.002% QD PHE 34 - HE1 TRP 51 18.94 +/- 1.38 0.001% * 2.8867% (0.90 0.02 0.02) = 0.000% QE PHE 34 - HE1 TRP 51 17.39 +/- 1.52 0.002% * 1.4431% (0.45 0.02 0.02) = 0.000% HZ PHE 34 - HE1 TRP 51 19.03 +/- 1.86 0.001% * 1.4431% (0.45 0.02 0.02) = 0.000% HN ARG+ 84 - HE1 TRP 51 26.04 +/- 3.24 0.000% * 3.1064% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1113 (7.14, 9.50, 128.89 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.36, residual support = 58.2: * O HD1 TRP 51 - HE1 TRP 51 2.64 +/- 0.00 100.000% *100.0000% (0.57 1.36 58.17) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.80, 9.50, 128.89 ppm): 8 chemical-shift based assignments, quality = 0.485, support = 0.377, residual support = 0.482: HA2 GLY 58 - HE1 TRP 51 6.51 +/- 1.23 23.126% * 68.0349% (0.97 0.75 0.96) = 50.295% kept HB3 ASN 57 - HE1 TRP 51 4.90 +/- 2.17 64.172% * 23.9045% (0.65 0.39 0.14) = 49.035% * HA1 GLY 58 - HE1 TRP 51 6.52 +/- 0.76 12.687% * 1.6499% (0.88 0.02 0.96) = 0.669% HE3 LYS+ 32 - HE1 TRP 51 20.70 +/- 1.63 0.012% * 1.6860% (0.90 0.02 0.02) = 0.001% HE3 LYS+ 111 - HE1 TRP 51 30.41 +/- 3.91 0.001% * 1.3651% (0.73 0.02 0.02) = 0.000% HB3 ASN 89 - HE1 TRP 51 37.50 +/- 4.24 0.000% * 1.8143% (0.97 0.02 0.02) = 0.000% HB2 ASN 119 - HE1 TRP 51 37.28 +/- 2.73 0.000% * 1.2161% (0.65 0.02 0.02) = 0.000% HB3 ASN 119 - HE1 TRP 51 37.12 +/- 2.85 0.000% * 0.3292% (0.18 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 16 structures by 1.20 A, eliminated. Peak unassigned. Peak 1115 (2.22, 9.50, 128.89 ppm): 14 chemical-shift based assignments, quality = 0.402, support = 0.88, residual support = 0.977: HG3 GLU- 54 - HE1 TRP 51 5.16 +/- 1.40 55.482% * 67.8455% (0.41 0.90 1.00) = 97.731% kept HG2 GLU- 56 - HE1 TRP 51 6.51 +/- 1.70 23.384% * 1.9280% (0.53 0.02 0.02) = 1.170% * HA1 GLY 58 - HE1 TRP 51 6.52 +/- 0.76 14.774% * 1.3528% (0.37 0.02 0.96) = 0.519% HB3 PRO 52 - HE1 TRP 51 8.33 +/- 0.76 3.885% * 3.5919% (0.98 0.02 10.06) = 0.362% HB2 GLU- 50 - HE1 TRP 51 8.45 +/- 0.65 2.452% * 3.3827% (0.92 0.02 12.02) = 0.215% HG3 GLU- 18 - HE1 TRP 51 21.81 +/- 1.33 0.008% * 3.5365% (0.97 0.02 0.02) = 0.001% HG3 GLU- 109 - HE1 TRP 51 34.07 +/- 6.25 0.004% * 3.0608% (0.84 0.02 0.02) = 0.000% HG3 GLU- 75 - HE1 TRP 51 26.47 +/- 2.45 0.003% * 3.0608% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 113 - HE1 TRP 51 25.86 +/- 1.78 0.003% * 1.0189% (0.28 0.02 0.02) = 0.000% HG3 GLU- 107 - HE1 TRP 51 35.37 +/- 5.13 0.001% * 3.4665% (0.95 0.02 0.02) = 0.000% HB VAL 80 - HE1 TRP 51 27.75 +/- 3.88 0.003% * 0.7252% (0.20 0.02 0.02) = 0.000% HG3 MET 118 - HE1 TRP 51 36.41 +/- 3.27 0.000% * 3.6645% (1.00 0.02 0.02) = 0.000% HG3 MET 126 - HE1 TRP 51 43.24 +/- 6.59 0.000% * 2.8005% (0.76 0.02 0.02) = 0.000% HG2 MET 126 - HE1 TRP 51 42.72 +/- 6.89 0.000% * 0.5654% (0.15 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 5.50 A violated in 4 structures by 0.41 A, kept. Peak 1116 (1.91, 9.50, 128.89 ppm): 13 chemical-shift based assignments, quality = 0.861, support = 0.732, residual support = 0.992: HB3 GLU- 54 - HE1 TRP 51 3.42 +/- 1.97 79.074% * 80.1987% (0.87 0.74 1.00) = 99.213% kept HB3 GLU- 56 - HE1 TRP 51 5.84 +/- 1.67 17.047% * 2.4174% (0.97 0.02 0.02) = 0.645% HB2 LEU 23 - HE1 TRP 51 7.15 +/- 1.36 3.707% * 2.3695% (0.95 0.02 33.31) = 0.137% HB ILE 29 - HE1 TRP 51 10.57 +/- 0.92 0.145% * 1.8189% (0.73 0.02 4.39) = 0.004% HD3 LYS+ 63 - HE1 TRP 51 13.77 +/- 2.04 0.025% * 2.4827% (0.99 0.02 0.02) = 0.001% HB3 GLN 102 - HE1 TRP 51 27.87 +/- 2.97 0.000% * 2.2465% (0.90 0.02 0.02) = 0.000% HG2 GLU- 18 - HE1 TRP 51 23.08 +/- 1.39 0.001% * 0.6965% (0.28 0.02 0.02) = 0.000% HB3 PRO 35 - HE1 TRP 51 28.26 +/- 1.30 0.000% * 2.1728% (0.87 0.02 0.02) = 0.000% HG2 PRO 112 - HE1 TRP 51 28.76 +/- 2.87 0.000% * 0.9401% (0.38 0.02 0.02) = 0.000% HB2 GLU- 75 - HE1 TRP 51 27.03 +/- 2.37 0.000% * 0.4957% (0.20 0.02 0.02) = 0.000% HB2 PRO 116 - HE1 TRP 51 33.47 +/- 2.42 0.000% * 1.1230% (0.45 0.02 0.02) = 0.000% HB3 MET 118 - HE1 TRP 51 36.82 +/- 2.93 0.000% * 1.8189% (0.73 0.02 0.02) = 0.000% HB3 CYS 123 - HE1 TRP 51 38.59 +/- 3.50 0.000% * 1.2193% (0.49 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 4 structures by 0.33 A, kept. Peak 1117 (1.75, 9.50, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 1.47, residual support = 2.65: * HB3 ARG+ 53 - HE1 TRP 51 4.41 +/- 0.81 95.464% * 91.7481% (0.41 1.47 2.65) = 99.935% kept HB3 GLU- 50 - HE1 TRP 51 8.09 +/- 0.71 4.524% * 1.2447% (0.41 0.02 12.02) = 0.064% HB2 ARG+ 84 - HE1 TRP 51 27.67 +/- 3.59 0.004% * 2.7948% (0.92 0.02 0.02) = 0.000% HB3 GLU- 18 - HE1 TRP 51 23.39 +/- 1.03 0.006% * 1.2447% (0.41 0.02 0.02) = 0.000% HB VAL 94 - HE1 TRP 51 29.61 +/- 1.31 0.002% * 2.9677% (0.98 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1118 (1.43, 9.50, 128.89 ppm): 10 chemical-shift based assignments, quality = 0.964, support = 0.0193, residual support = 0.0193: * HG3 LYS+ 55 - HE1 TRP 51 5.43 +/- 0.46 95.293% * 14.3326% (1.00 0.02 0.02) = 96.373% kept HD3 LYS+ 44 - HE1 TRP 51 11.87 +/- 1.99 2.675% * 11.9716% (0.84 0.02 0.02) = 2.259% HB3 LYS+ 60 - HE1 TRP 51 12.48 +/- 1.94 1.096% * 13.2307% (0.92 0.02 0.02) = 1.023% QB ALA 42 - HE1 TRP 51 12.73 +/- 0.93 0.711% * 4.8890% (0.34 0.02 0.02) = 0.245% QG2 THR 38 - HE1 TRP 51 16.19 +/- 1.06 0.159% * 5.8923% (0.41 0.02 0.02) = 0.066% QB ALA 37 - HE1 TRP 51 21.37 +/- 1.00 0.029% * 5.8923% (0.41 0.02 0.02) = 0.012% HG LEU 74 - HE1 TRP 51 22.32 +/- 1.86 0.025% * 5.0864% (0.35 0.02 0.02) = 0.009% HD3 LYS+ 113 - HE1 TRP 51 26.38 +/- 2.05 0.008% * 14.3008% (1.00 0.02 0.02) = 0.009% HG3 LYS+ 108 - HE1 TRP 51 36.55 +/- 5.87 0.003% * 11.9716% (0.84 0.02 0.02) = 0.003% HG LEU 90 - HE1 TRP 51 37.58 +/- 3.31 0.001% * 12.4325% (0.87 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 9 structures by 0.12 A, eliminated. Peak unassigned. Peak 1119 (9.29, 9.30, 121.49 ppm): 1 diagonal assignment: * HN ILE 29 - HN ILE 29 (0.80) kept Peak 1120 (4.31, 9.30, 121.49 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 5.48, residual support = 61.1: * O HA ILE 29 - HN ILE 29 2.92 +/- 0.02 99.994% * 99.0496% (1.00 5.48 61.10) = 100.000% kept HA PRO 112 - HN ILE 29 18.09 +/- 2.69 0.003% * 0.3243% (0.89 0.02 0.02) = 0.000% HA PRO 104 - HN ILE 29 20.74 +/- 2.93 0.001% * 0.3136% (0.86 0.02 0.02) = 0.000% HA VAL 94 - HN ILE 29 19.69 +/- 0.95 0.001% * 0.0633% (0.17 0.02 0.02) = 0.000% HA THR 106 - HN ILE 29 24.26 +/- 3.60 0.001% * 0.1005% (0.28 0.02 0.02) = 0.000% HA LEU 90 - HN ILE 29 26.30 +/- 2.73 0.000% * 0.1486% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1121 (5.96, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.277, support = 4.35, residual support = 31.0: * O HA ASP- 28 - HN ILE 29 2.28 +/- 0.05 100.000% *100.0000% (0.28 4.35 31.05) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1124 (0.83, 9.30, 121.49 ppm): 11 chemical-shift based assignments, quality = 0.999, support = 5.32, residual support = 61.1: * QD1 ILE 29 - HN ILE 29 2.81 +/- 0.47 99.939% * 97.9104% (1.00 5.32 61.10) = 100.000% kept QD2 LEU 17 - HN ILE 29 13.08 +/- 1.24 0.016% * 0.2085% (0.57 0.02 0.02) = 0.000% QD2 LEU 67 - HN ILE 29 12.32 +/- 0.78 0.024% * 0.0820% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 113 - HN ILE 29 15.88 +/- 1.48 0.005% * 0.3194% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 113 - HN ILE 29 15.91 +/- 1.57 0.006% * 0.2529% (0.69 0.02 0.02) = 0.000% QG1 VAL 94 - HN ILE 29 16.75 +/- 0.97 0.004% * 0.2948% (0.80 0.02 0.02) = 0.000% HG LEU 74 - HN ILE 29 17.07 +/- 1.37 0.003% * 0.1398% (0.38 0.02 0.02) = 0.000% HB ILE 101 - HN ILE 29 18.35 +/- 2.31 0.002% * 0.1514% (0.41 0.02 0.02) = 0.000% QD2 LEU 90 - HN ILE 29 21.95 +/- 2.70 0.001% * 0.1651% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 117 - HN ILE 29 27.74 +/- 2.53 0.000% * 0.2674% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 117 - HN ILE 29 27.35 +/- 2.63 0.000% * 0.2085% (0.57 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 9.30, 121.49 ppm): 14 chemical-shift based assignments, quality = 0.999, support = 5.78, residual support = 61.1: * O HB ILE 29 - HN ILE 29 3.16 +/- 0.41 95.554% * 97.3760% (1.00 5.78 61.10) = 99.986% kept HB2 LEU 23 - HN ILE 29 6.18 +/- 1.16 3.941% * 0.3020% (0.90 0.02 6.46) = 0.013% HG3 PRO 31 - HN ILE 29 8.17 +/- 0.30 0.425% * 0.1264% (0.37 0.02 0.02) = 0.001% HB3 GLU- 56 - HN ILE 29 14.71 +/- 1.91 0.020% * 0.2921% (0.87 0.02 0.02) = 0.000% HB3 GLU- 54 - HN ILE 29 13.84 +/- 1.51 0.026% * 0.1384% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 55 - HN ILE 29 15.90 +/- 2.22 0.018% * 0.1384% (0.41 0.02 0.02) = 0.000% HG2 PRO 112 - HN ILE 29 18.98 +/- 2.53 0.005% * 0.2812% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN ILE 29 17.81 +/- 1.68 0.005% * 0.2178% (0.65 0.02 0.02) = 0.000% HB2 GLU- 75 - HN ILE 29 21.44 +/- 1.99 0.002% * 0.2042% (0.61 0.02 0.02) = 0.000% HB3 PRO 35 - HN ILE 29 21.95 +/- 0.33 0.001% * 0.3249% (0.96 0.02 0.02) = 0.000% HB2 PRO 116 - HN ILE 29 23.00 +/- 2.51 0.001% * 0.3020% (0.90 0.02 0.02) = 0.000% HB3 GLN 102 - HN ILE 29 21.68 +/- 2.62 0.002% * 0.1510% (0.45 0.02 0.02) = 0.000% HG3 PRO 116 - HN ILE 29 21.56 +/- 2.28 0.001% * 0.0520% (0.15 0.02 0.02) = 0.000% HB3 MET 118 - HN ILE 29 26.50 +/- 2.85 0.001% * 0.0936% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1127 (6.64, 6.64, 110.39 ppm): 1 diagonal assignment: * HE21 GLN 102 - HE21 GLN 102 (0.44) kept Peak 1129 (8.28, 8.28, 120.11 ppm): 1 diagonal assignment: * HN ASN 89 - HN ASN 89 (0.91) kept Peak 1130 (4.68, 8.28, 120.11 ppm): 6 chemical-shift based assignments, quality = 0.982, support = 2.37, residual support = 7.27: * O HA ASN 89 - HN ASN 89 2.77 +/- 0.21 99.966% * 97.2466% (0.98 2.37 7.27) = 100.000% kept HA ASN 119 - HN ASN 89 12.62 +/- 1.97 0.018% * 0.8200% (0.98 0.02 0.02) = 0.000% HA TYR 83 - HN ASN 89 15.63 +/- 2.06 0.005% * 0.6581% (0.79 0.02 0.02) = 0.000% HA LYS+ 120 - HN ASN 89 14.35 +/- 2.69 0.011% * 0.2285% (0.27 0.02 0.02) = 0.000% HA ASP- 36 - HN ASN 89 29.77 +/- 6.74 0.000% * 0.2537% (0.30 0.02 0.02) = 0.000% HA THR 61 - HN ASN 89 34.62 +/- 3.17 0.000% * 0.7932% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1131 (7.31, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1132 (6.82, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1133 (6.82, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1134 (7.31, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1135 (4.26, 8.82, 115.02 ppm): 15 chemical-shift based assignments, quality = 0.971, support = 3.33, residual support = 10.3: * O HA GLU- 56 - HN ASN 57 2.95 +/- 0.61 76.713% * 95.4225% (0.97 3.33 10.27) = 99.916% kept HD3 PRO 59 - HN ASN 57 4.90 +/- 0.99 11.842% * 0.3505% (0.59 0.02 0.02) = 0.057% HA SER 49 - HN ASN 57 6.83 +/- 2.50 7.098% * 0.1144% (0.19 0.02 0.02) = 0.011% HA PRO 52 - HN ASN 57 7.28 +/- 1.08 1.510% * 0.3505% (0.59 0.02 0.02) = 0.007% HA PRO 59 - HN ASN 57 6.86 +/- 0.48 0.866% * 0.3970% (0.67 0.02 0.02) = 0.005% HA GLU- 54 - HN ASN 57 6.59 +/- 0.93 1.951% * 0.1441% (0.24 0.02 0.02) = 0.004% HA VAL 65 - HN ASN 57 12.97 +/- 2.50 0.018% * 0.3970% (0.67 0.02 0.02) = 0.000% HA GLU- 75 - HN ASN 57 24.83 +/- 3.01 0.000% * 0.5577% (0.95 0.02 0.02) = 0.000% HA ARG+ 84 - HN ASN 57 26.95 +/- 2.55 0.000% * 0.4197% (0.71 0.02 0.02) = 0.000% HA2 GLY 114 - HN ASN 57 30.42 +/- 1.92 0.000% * 0.5467% (0.93 0.02 0.02) = 0.000% HA SER 85 - HN ASN 57 29.14 +/- 1.89 0.000% * 0.3505% (0.59 0.02 0.02) = 0.000% HA GLU- 18 - HN ASN 57 24.12 +/- 1.41 0.000% * 0.1012% (0.17 0.02 0.02) = 0.000% HA LYS+ 108 - HN ASN 57 35.71 +/- 5.28 0.000% * 0.4197% (0.71 0.02 0.02) = 0.000% HA ALA 91 - HN ASN 57 38.54 +/- 2.15 0.000% * 0.3272% (0.55 0.02 0.02) = 0.000% HA THR 106 - HN ASN 57 32.79 +/- 4.57 0.000% * 0.1012% (0.17 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1138 (7.63, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1140 (2.83, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1141 (2.83, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1142 (8.95, 8.94, 125.29 ppm): 1 diagonal assignment: * HN ARG+ 22 - HN ARG+ 22 (0.98) kept Peak 1143 (2.93, 8.94, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.824, support = 0.0179, residual support = 0.0179: HG3 MET 97 - HN PHE 21 9.24 +/- 1.30 85.473% * 38.1694% (0.92 0.02 0.02) = 89.374% kept HA1 GLY 58 - HN PHE 21 13.10 +/- 0.79 13.444% * 25.9638% (0.63 0.02 0.02) = 9.562% HE3 LYS+ 60 - HN PHE 21 20.84 +/- 2.53 1.083% * 35.8668% (0.87 0.02 0.02) = 1.064% Distance limit 5.50 A violated in 20 structures by 3.74 A, eliminated. Peak unassigned. Peak 1144 (1.91, 8.94, 123.00 ppm): 12 chemical-shift based assignments, quality = 0.606, support = 4.22, residual support = 40.9: HB ILE 29 - HN PHE 21 3.51 +/- 0.71 97.054% * 94.2082% (0.61 4.22 40.90) = 99.982% kept HB2 LEU 23 - HN PHE 21 7.75 +/- 1.00 2.109% * 0.6381% (0.87 0.02 0.02) = 0.015% HG2 GLU- 18 - HN PHE 21 9.64 +/- 1.20 0.711% * 0.2761% (0.37 0.02 0.02) = 0.002% HB3 GLU- 54 - HN PHE 21 16.40 +/- 1.51 0.019% * 0.6958% (0.94 0.02 0.02) = 0.000% HB3 GLU- 56 - HN PHE 21 16.36 +/- 1.76 0.019% * 0.6597% (0.90 0.02 0.02) = 0.000% HB3 GLN 102 - HN PHE 21 18.23 +/- 2.51 0.016% * 0.7099% (0.96 0.02 0.02) = 0.000% HD3 LYS+ 63 - HN PHE 21 17.27 +/- 1.37 0.013% * 0.7340% (1.00 0.02 0.02) = 0.000% HG2 PRO 112 - HN PHE 21 15.65 +/- 2.55 0.045% * 0.2045% (0.28 0.02 0.02) = 0.000% HB3 PRO 35 - HN PHE 21 19.65 +/- 0.61 0.005% * 0.5622% (0.76 0.02 0.02) = 0.000% HB3 MET 118 - HN PHE 21 23.68 +/- 2.48 0.002% * 0.6144% (0.83 0.02 0.02) = 0.000% HB2 PRO 116 - HN PHE 21 20.16 +/- 1.95 0.005% * 0.2509% (0.34 0.02 0.02) = 0.000% HB3 CYS 123 - HN PHE 21 26.59 +/- 2.45 0.001% * 0.4462% (0.61 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1146 (5.35, 8.71, 122.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1150 (3.84, 8.21, 118.40 ppm): 9 chemical-shift based assignments, quality = 0.154, support = 2.86, residual support = 19.5: * O HA GLU- 45 - HN GLU- 45 2.82 +/- 0.04 79.518% * 28.6082% (0.25 4.56 31.05) = 62.696% kept O HA LYS+ 44 - HN GLU- 45 3.58 +/- 0.06 19.402% * 69.7556% (0.50 5.48 12.47) = 37.299% HB3 SER 41 - HN GLU- 45 6.35 +/- 0.81 0.843% * 0.1121% (0.22 0.02 0.02) = 0.003% HA ILE 48 - HN GLU- 45 7.47 +/- 0.25 0.236% * 0.2830% (0.56 0.02 0.02) = 0.002% HD3 PRO 86 - HN GLU- 45 23.62 +/- 1.48 0.000% * 0.3053% (0.60 0.02 0.02) = 0.000% HD3 PRO 116 - HN GLU- 45 26.64 +/- 1.23 0.000% * 0.3256% (0.64 0.02 0.02) = 0.000% HA2 GLY 92 - HN GLU- 45 30.03 +/- 1.70 0.000% * 0.4204% (0.83 0.02 0.02) = 0.000% HA VAL 87 - HN GLU- 45 28.00 +/- 2.29 0.000% * 0.0777% (0.15 0.02 0.02) = 0.000% HB3 SER 88 - HN GLU- 45 30.65 +/- 2.43 0.000% * 0.1121% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1151 (0.09, 7.30, 114.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1152 (8.24, 8.24, 123.72 ppm): 1 diagonal assignment: * HN LEU 67 - HN LEU 67 (0.99) kept Peak 1153 (5.56, 9.25, 131.84 ppm): 1 chemical-shift based assignment, quality = 0.941, support = 0.02, residual support = 0.02: HA LEU 67 - HN ILE 100 8.66 +/- 1.31 100.000% *100.0000% (0.94 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 3.19 A, eliminated. Peak unassigned. Peak 1154 (4.06, 7.40, 116.14 ppm): 5 chemical-shift based assignments, quality = 0.484, support = 3.52, residual support = 19.9: * O HA LYS+ 63 - HN GLU- 64 3.27 +/- 0.39 99.813% * 96.7878% (0.48 3.52 19.94) = 99.998% kept HA LYS+ 44 - HN GLU- 64 10.12 +/- 0.89 0.138% * 0.9652% (0.85 0.02 0.02) = 0.001% HB2 SER 49 - HN GLU- 64 13.86 +/- 2.02 0.043% * 1.0424% (0.92 0.02 0.02) = 0.000% HB3 SER 77 - HN GLU- 64 18.96 +/- 2.97 0.006% * 0.4290% (0.38 0.02 0.02) = 0.000% HB3 SER 85 - HN GLU- 64 25.15 +/- 2.72 0.001% * 0.7757% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1156 (3.43, 7.40, 116.14 ppm): 7 chemical-shift based assignments, quality = 0.644, support = 3.41, residual support = 7.35: * HA VAL 62 - HN GLU- 64 4.38 +/- 0.74 99.253% * 96.9866% (0.64 3.41 7.35) = 99.997% kept HA THR 39 - HN GLU- 64 16.03 +/- 1.75 0.102% * 0.8782% (0.99 0.02 0.02) = 0.001% HB2 SER 69 - HN GLU- 64 15.97 +/- 1.27 0.072% * 0.8494% (0.96 0.02 0.02) = 0.001% HA ILE 48 - HN GLU- 64 11.89 +/- 1.03 0.399% * 0.1434% (0.16 0.02 0.02) = 0.001% HB THR 79 - HN GLU- 64 21.22 +/- 5.34 0.060% * 0.8326% (0.94 0.02 0.02) = 0.001% HB3 TRP 51 - HN GLU- 64 15.68 +/- 1.31 0.089% * 0.1358% (0.15 0.02 0.02) = 0.000% HA VAL 80 - HN GLU- 64 20.33 +/- 2.85 0.025% * 0.1742% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1157 (4.96, 8.87, 121.88 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1158 (4.92, 8.74, 127.82 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 2.72, residual support = 25.3: * HA GLN 102 - HN ILE 101 4.94 +/- 0.30 90.261% * 98.4692% (0.87 2.72 25.34) = 99.912% kept HA HIS+ 98 - HN ILE 101 7.38 +/- 1.05 9.533% * 0.8062% (0.96 0.02 0.46) = 0.086% HA ALA 33 - HN ILE 101 14.13 +/- 1.72 0.206% * 0.7246% (0.87 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1159 (4.73, 8.30, 121.53 ppm): Eliminated by volume filter. No tentative assignment possible. 4 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA PRO 31 - HN VAL 99 11.08 +/- 1.37 28.750% * 39.6847% (0.70 0.02 0.02) = 44.692% HA2 GLY 30 - HN VAL 99 11.21 +/- 1.51 28.805% * 25.9014% (0.45 0.02 0.02) = 29.226% HA VAL 40 - HN VAL 99 10.51 +/- 1.31 41.358% * 15.6056% (0.27 0.02 0.02) = 25.282% HA MET 118 - HN VAL 99 20.46 +/- 1.65 1.087% * 18.8083% (0.33 0.02 0.02) = 0.801% Peak unassigned. Peak 1160 (8.96, 8.60, 125.48 ppm): 4 chemical-shift based assignments, quality = 0.524, support = 4.43, residual support = 14.1: * HN PHE 21 - HN LYS+ 20 4.09 +/- 0.11 70.630% * 98.0372% (0.53 4.44 14.18) = 99.675% kept T HN MET 97 - HN LYS+ 20 5.03 +/- 0.54 23.700% * 0.8101% (0.96 0.02 1.58) = 0.276% HN ARG+ 22 - HN LYS+ 20 6.46 +/- 0.15 4.622% * 0.6096% (0.73 0.02 0.02) = 0.041% HN THR 96 - HN LYS+ 20 8.53 +/- 0.88 1.049% * 0.5431% (0.65 0.02 0.02) = 0.008% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1161 (4.97, 9.47, 124.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1162 (3.97, 8.60, 125.48 ppm): 7 chemical-shift based assignments, quality = 0.674, support = 0.0136, residual support = 0.0136: HA LYS+ 44 - HN LYS+ 20 9.61 +/- 0.51 50.269% * 22.7173% (0.99 0.02 0.02) = 67.966% kept HB THR 95 - HN LYS+ 20 11.19 +/- 1.16 23.989% * 12.9494% (0.57 0.02 0.02) = 18.488% HA1 GLY 114 - HN LYS+ 20 11.96 +/- 1.70 17.800% * 6.3594% (0.28 0.02 0.02) = 6.737% HB3 SER 77 - HN LYS+ 20 18.22 +/- 2.60 2.036% * 22.7037% (0.99 0.02 0.02) = 2.751% HA ALA 93 - HN LYS+ 20 15.93 +/- 0.71 2.475% * 18.3150% (0.80 0.02 0.02) = 2.698% HA1 GLY 92 - HN LYS+ 20 18.42 +/- 0.65 1.017% * 12.9494% (0.57 0.02 0.02) = 0.784% HB THR 39 - HN LYS+ 20 16.17 +/- 0.89 2.415% * 4.0057% (0.17 0.02 0.02) = 0.576% Distance limit 5.50 A violated in 20 structures by 4.11 A, eliminated. Peak unassigned. Peak 1163 (4.69, 8.60, 125.48 ppm): 5 chemical-shift based assignments, quality = 0.34, support = 1.42, residual support = 4.63: * HA2 GLY 30 - HN LYS+ 20 5.12 +/- 0.39 90.219% * 89.1169% (0.34 1.43 4.64) = 99.813% kept HA TYR 83 - HN LYS+ 20 9.56 +/- 2.33 9.616% * 1.5063% (0.41 0.02 0.02) = 0.180% HA THR 61 - HN LYS+ 20 16.71 +/- 2.05 0.117% * 3.3823% (0.92 0.02 0.02) = 0.005% HA ASN 119 - HN LYS+ 20 21.37 +/- 2.21 0.029% * 3.0605% (0.83 0.02 0.02) = 0.001% HA ASN 89 - HN LYS+ 20 21.28 +/- 2.39 0.018% * 2.9339% (0.80 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1164 (9.46, 9.47, 124.72 ppm): 1 diagonal assignment: * HN HIS+ 98 - HN HIS+ 98 (0.76) kept Peak 1165 (8.76, 8.94, 125.29 ppm): 6 chemical-shift based assignments, quality = 0.652, support = 0.0135, residual support = 0.0135: HN VAL 62 - HN ARG+ 22 11.15 +/- 2.82 39.642% * 30.6303% (0.97 0.02 0.02) = 67.546% kept HN SER 69 - HN ARG+ 22 11.24 +/- 1.14 34.060% * 7.9142% (0.25 0.02 0.02) = 14.995% HN ILE 101 - HN ARG+ 22 13.52 +/- 2.66 13.675% * 8.8246% (0.28 0.02 0.02) = 6.713% HN PHE 34 - HN ARG+ 22 16.68 +/- 0.55 3.142% * 31.6685% (1.00 0.02 0.02) = 5.535% T HN THR 95 - HN ARG+ 22 16.41 +/- 1.01 3.632% * 13.0483% (0.41 0.02 0.02) = 2.636% HN GLU- 56 - HN ARG+ 22 15.63 +/- 1.06 5.849% * 7.9142% (0.25 0.02 0.02) = 2.575% Distance limit 5.50 A violated in 20 structures by 5.65 A, eliminated. Peak unassigned. Peak 1166 (8.94, 8.78, 126.61 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.1, residual support = 23.6: * T HN THR 96 - HN THR 95 4.18 +/- 0.20 94.522% * 99.0444% (0.98 5.10 23.63) = 99.989% kept HN MET 97 - HN THR 95 6.77 +/- 0.34 5.397% * 0.1892% (0.48 0.02 0.02) = 0.011% HN PHE 21 - HN THR 95 14.82 +/- 0.76 0.051% * 0.3810% (0.96 0.02 0.02) = 0.000% T HN ARG+ 22 - HN THR 95 16.41 +/- 1.01 0.030% * 0.3853% (0.97 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1167 (7.90, 7.97, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.535, support = 2.71, residual support = 5.74: * HN LYS+ 44 - HN LEU 43 2.78 +/- 0.07 100.000% * 99.5017% (0.54 2.71 5.74) = 100.000% kept HN LEU 90 - HN LEU 43 29.88 +/- 2.53 0.000% * 0.4983% (0.36 0.02 0.02) = 0.000% Distance limit 5.34 A violated in 0 structures by 0.00 A, kept. Peak 1168 (7.30, 7.32, 122.31 ppm): 1 diagonal assignment: * HN VAL 47 - HN VAL 47 (0.53) kept Peak 1169 (8.73, 7.81, 122.18 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 3.62, residual support = 18.5: * T HN GLU- 56 - HN LYS+ 55 3.30 +/- 0.97 99.919% * 99.1569% (0.94 3.62 18.48) = 100.000% kept T HN VAL 62 - HN LYS+ 55 13.13 +/- 1.34 0.075% * 0.1291% (0.22 0.02 0.02) = 0.000% HN VAL 40 - HN LYS+ 55 21.60 +/- 1.51 0.005% * 0.1789% (0.31 0.02 0.02) = 0.000% HN ILE 101 - HN LYS+ 55 27.08 +/- 2.38 0.001% * 0.5351% (0.92 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1170 (3.50, 7.32, 122.31 ppm): 3 chemical-shift based assignments, quality = 0.405, support = 4.24, residual support = 20.1: * HA ILE 48 - HN VAL 47 5.19 +/- 0.10 92.224% * 98.0736% (0.41 4.24 20.13) = 99.928% kept HA1 GLY 30 - HN VAL 47 8.10 +/- 0.75 7.468% * 0.8271% (0.73 0.02 0.02) = 0.068% HB3 SER 69 - HN VAL 47 13.81 +/- 1.15 0.309% * 1.0993% (0.96 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1171 (3.70, 7.79, 118.77 ppm): 4 chemical-shift based assignments, quality = 0.974, support = 0.0196, residual support = 0.0196: HA ILE 48 - HN THR 46 7.02 +/- 0.22 95.993% * 41.5062% (0.99 0.02 0.02) = 97.851% kept HD2 PRO 52 - HN THR 46 13.04 +/- 0.86 2.504% * 26.9538% (0.65 0.02 0.02) = 1.657% HA SER 27 - HN THR 46 14.28 +/- 0.45 1.387% * 12.8600% (0.31 0.02 0.02) = 0.438% HA LYS+ 81 - HN THR 46 22.73 +/- 2.36 0.117% * 18.6801% (0.45 0.02 0.02) = 0.054% Distance limit 5.50 A violated in 20 structures by 1.52 A, eliminated. Peak unassigned. Peak 1172 (9.29, 8.02, 117.84 ppm): 2 chemical-shift based assignments, quality = 0.516, support = 0.0107, residual support = 0.0107: HN LEU 23 - HN SER 27 5.81 +/- 0.80 47.822% * 55.4779% (0.97 0.02 0.02) = 53.316% kept HN ILE 29 - HN SER 27 5.66 +/- 0.24 52.178% * 44.5221% (0.78 0.02 0.02) = 46.684% Distance limit 5.50 A violated in 10 structures by 0.52 A, eliminated. Peak unassigned. Peak 1173 (5.97, 9.29, 130.07 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 0.02, residual support = 0.02: HA ASP- 28 - HN LEU 23 5.22 +/- 0.77 100.000% *100.0000% (0.45 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 6 structures by 0.17 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1174 (5.18, 9.30, 121.49 ppm): 1 chemical-shift based assignment, quality = 0.339, support = 0.8, residual support = 2.45: * HA ARG+ 22 - HN ILE 29 4.49 +/- 0.88 100.000% *100.0000% (0.34 0.80 2.45) = 100.000% kept Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1175 (4.72, 8.03, 123.92 ppm): 3 chemical-shift based assignments, quality = 0.836, support = 0.0168, residual support = 0.0168: HA2 GLY 30 - HN ILE 19 6.29 +/- 0.44 82.648% * 48.6982% (0.99 0.02 0.02) = 84.181% kept HA PRO 31 - HN ILE 19 8.24 +/- 0.46 17.264% * 43.7712% (0.89 0.02 1.19) = 15.805% HA THR 61 - HN ILE 19 20.36 +/- 1.73 0.087% * 7.5306% (0.15 0.02 0.02) = 0.014% Distance limit 5.50 A violated in 19 structures by 0.80 A, eliminated. Peak unassigned. Peak 1176 (3.88, 8.03, 123.92 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HB2 SER 85 - HN ILE 19 11.34 +/- 2.73 25.768% * 14.3649% (0.94 0.02 0.02) = 34.875% HD2 PRO 86 - HN ILE 19 11.60 +/- 2.16 16.541% * 14.0180% (0.92 0.02 0.02) = 21.847% HD2 PRO 116 - HN ILE 19 12.72 +/- 1.45 13.421% * 14.6551% (0.96 0.02 0.02) = 18.531% HA LYS+ 44 - HN ILE 19 12.70 +/- 0.64 11.466% * 10.6669% (0.70 0.02 0.02) = 11.523% HD3 PRO 86 - HN ILE 19 11.00 +/- 2.01 24.746% * 3.0052% (0.20 0.02 0.02) = 7.007% HA VAL 87 - HN ILE 19 15.29 +/- 1.90 3.107% * 10.4310% (0.68 0.02 0.02) = 3.053% HA ILE 48 - HN ILE 19 16.23 +/- 0.61 2.543% * 5.8635% (0.38 0.02 0.02) = 1.405% HB3 SER 88 - HN ILE 19 17.93 +/- 1.97 1.541% * 8.5973% (0.56 0.02 0.02) = 1.248% HA VAL 125 - HN ILE 19 25.12 +/- 3.35 0.216% * 15.0511% (0.99 0.02 0.02) = 0.306% HB3 SER 77 - HN ILE 19 20.22 +/- 2.57 0.653% * 3.3470% (0.22 0.02 0.02) = 0.206% Peak unassigned. Peak 1177 (3.47, 7.90, 118.11 ppm): 6 chemical-shift based assignments, quality = 0.633, support = 0.0156, residual support = 0.244: HD3 PRO 31 - HN LYS+ 44 7.01 +/- 0.66 59.991% * 28.2023% (0.81 0.02 0.31) = 78.155% kept HA1 GLY 30 - HN LYS+ 44 9.20 +/- 0.60 11.657% * 15.3067% (0.44 0.02 0.02) = 8.243% HA ILE 48 - HN LYS+ 44 8.70 +/- 0.49 17.207% * 9.2841% (0.27 0.02 0.46) = 7.379% HA1 GLY 71 - HN LYS+ 44 12.44 +/- 1.50 2.728% * 27.2777% (0.78 0.02 0.02) = 3.437% HB3 SER 69 - HN LYS+ 44 10.21 +/- 1.31 8.183% * 7.0011% (0.20 0.02 0.02) = 2.646% HA VAL 80 - HN LYS+ 44 18.50 +/- 1.70 0.234% * 12.9281% (0.37 0.02 0.02) = 0.140% Distance limit 5.50 A violated in 20 structures by 1.51 A, eliminated. Peak unassigned. Peak 1178 (7.40, 8.74, 120.07 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.85, residual support = 7.33: HN GLU- 64 - HN VAL 62 4.73 +/- 0.82 40.764% * 99.8751% (0.77 2.86 7.35) = 99.819% kept HN THR 61 - HN VAL 62 4.32 +/- 0.11 59.236% * 0.1249% (0.14 0.02 28.29) = 0.181% Distance limit 5.50 A violated in 5 structures by 0.08 A, kept. Peak 1179 (8.24, 8.24, 118.99 ppm): 2 diagonal assignments: HN LYS+ 81 - HN LYS+ 81 (0.87) kept HN THR 106 - HN THR 106 (0.56) Peak 1180 (3.43, 8.24, 118.99 ppm): 14 chemical-shift based assignments, quality = 0.835, support = 2.49, residual support = 6.24: HB THR 79 - HN LYS+ 81 2.97 +/- 0.47 73.760% * 94.6382% (0.84 2.49 6.25) = 99.940% kept O HA VAL 80 - HN LYS+ 81 3.55 +/- 0.04 26.212% * 0.1590% (0.17 0.02 16.83) = 0.060% HB2 SER 69 - HN LYS+ 81 14.04 +/- 2.61 0.011% * 0.7755% (0.85 0.02 0.02) = 0.000% HB2 SER 69 - HN THR 106 15.97 +/- 3.46 0.007% * 0.6759% (0.74 0.02 0.02) = 0.000% HB THR 79 - HN THR 106 18.89 +/- 3.63 0.003% * 0.6625% (0.73 0.02 0.02) = 0.000% HA VAL 62 - HN LYS+ 81 22.09 +/- 3.84 0.001% * 0.5198% (0.57 0.02 0.02) = 0.000% HA THR 39 - HN LYS+ 81 22.31 +/- 3.36 0.001% * 0.8017% (0.88 0.02 0.02) = 0.000% HA VAL 80 - HN THR 106 16.79 +/- 1.94 0.003% * 0.1386% (0.15 0.02 0.02) = 0.000% HA THR 39 - HN THR 106 25.46 +/- 2.90 0.000% * 0.6988% (0.77 0.02 0.02) = 0.000% HA VAL 62 - HN THR 106 26.73 +/- 4.82 0.000% * 0.4531% (0.50 0.02 0.02) = 0.000% HA ILE 48 - HN LYS+ 81 24.31 +/- 4.21 0.000% * 0.1309% (0.14 0.02 0.02) = 0.000% HB3 TRP 51 - HN LYS+ 81 27.53 +/- 4.91 0.000% * 0.1240% (0.14 0.02 0.02) = 0.000% HA ILE 48 - HN THR 106 28.29 +/- 3.75 0.000% * 0.1141% (0.13 0.02 0.02) = 0.000% HB3 TRP 51 - HN THR 106 31.51 +/- 3.75 0.000% * 0.1081% (0.12 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1181 (2.66, 8.24, 118.99 ppm): 6 chemical-shift based assignments, quality = 0.363, support = 2.65, residual support = 8.78: HB3 ASP- 82 - HN LYS+ 81 4.89 +/- 0.32 93.513% * 93.5087% (0.36 2.66 8.79) = 99.907% kept HE2 LYS+ 120 - HN THR 106 11.98 +/- 3.36 5.192% * 1.2464% (0.64 0.02 0.02) = 0.074% HE2 LYS+ 120 - HN LYS+ 81 18.57 +/- 6.48 1.092% * 1.4301% (0.74 0.02 0.02) = 0.018% HB3 ASP- 82 - HN THR 106 16.05 +/- 3.08 0.185% * 0.6135% (0.32 0.02 0.02) = 0.001% HA1 GLY 58 - HN LYS+ 81 24.82 +/- 4.20 0.012% * 1.7105% (0.88 0.02 0.02) = 0.000% HA1 GLY 58 - HN THR 106 29.18 +/- 4.67 0.006% * 1.4908% (0.77 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1182 (1.35, 8.24, 118.79 ppm): Eliminated by volume filter. No tentative assignment possible. 24 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG2 LYS+ 78 - HN LYS+ 81 7.07 +/- 1.17 31.129% * 3.7461% (0.30 0.02 0.02) = 43.233% HB3 LYS+ 20 - HN LYS+ 81 15.92 +/- 4.87 4.472% * 7.9747% (0.64 0.02 0.02) = 13.221% HG3 ARG+ 22 - HN LYS+ 81 17.96 +/- 7.14 2.838% * 10.3887% (0.84 0.02 0.02) = 10.931% HB2 LEU 17 - HN LYS+ 81 11.68 +/- 1.68 3.077% * 8.7939% (0.71 0.02 0.02) = 10.031% QB ALA 91 - HN LYS+ 81 12.62 +/- 3.05 2.415% * 8.7939% (0.71 0.02 0.02) = 7.873% QB ALA 91 - HN THR 106 12.21 +/- 1.85 1.521% * 5.6112% (0.45 0.02 0.02) = 3.165% QG2 THR 39 - HN GLU- 45 6.44 +/- 0.98 48.202% * 0.1441% (0.01 0.02 0.02) = 2.575% HG LEU 74 - HN LYS+ 81 12.75 +/- 1.22 0.839% * 6.2029% (0.50 0.02 0.02) = 1.931% HB2 LEU 17 - HN THR 106 12.91 +/- 1.70 0.870% * 5.6112% (0.45 0.02 0.02) = 1.810% HG3 ARG+ 22 - HN THR 106 21.94 +/- 6.04 0.502% * 6.6289% (0.53 0.02 0.02) = 1.233% HG13 ILE 19 - HN LYS+ 81 15.25 +/- 1.75 0.297% * 10.5986% (0.85 0.02 0.02) = 1.165% HG LEU 74 - HN THR 106 15.09 +/- 1.98 0.631% * 3.9580% (0.32 0.02 0.02) = 0.925% HG13 ILE 19 - HN THR 106 16.70 +/- 2.34 0.288% * 6.7628% (0.54 0.02 0.02) = 0.722% HG13 ILE 19 - HN GLU- 45 11.73 +/- 0.48 1.195% * 0.7027% (0.06 0.02 0.02) = 0.311% HG2 LYS+ 78 - HN THR 106 17.69 +/- 3.63 0.329% * 2.3903% (0.19 0.02 0.02) = 0.291% HB3 LYS+ 20 - HN THR 106 18.32 +/- 3.17 0.149% * 5.0885% (0.41 0.02 0.02) = 0.281% HG3 ARG+ 22 - HN GLU- 45 14.77 +/- 0.72 0.299% * 0.6888% (0.06 0.02 0.02) = 0.076% HB3 LYS+ 20 - HN GLU- 45 14.67 +/- 0.67 0.342% * 0.5287% (0.04 0.02 0.02) = 0.067% QG2 THR 39 - HN LYS+ 81 19.86 +/- 2.53 0.079% * 2.1734% (0.17 0.02 0.02) = 0.064% HG LEU 74 - HN GLU- 45 14.66 +/- 1.19 0.366% * 0.4113% (0.03 0.02 0.02) = 0.056% QG2 THR 39 - HN THR 106 22.42 +/- 2.59 0.038% * 1.3868% (0.11 0.02 0.02) = 0.020% HB2 LEU 17 - HN GLU- 45 20.25 +/- 1.26 0.047% * 0.5830% (0.05 0.02 0.02) = 0.010% HG2 LYS+ 78 - HN GLU- 45 21.94 +/- 3.66 0.062% * 0.2484% (0.02 0.02 0.02) = 0.006% QB ALA 91 - HN GLU- 45 25.21 +/- 1.95 0.015% * 0.5830% (0.05 0.02 0.02) = 0.003% Peak unassigned. Peak 1183 (1.28, 8.24, 118.79 ppm): 15 chemical-shift based assignments, quality = 0.0285, support = 3.89, residual support = 28.4: QG2 THR 46 - HN GLU- 45 4.41 +/- 0.40 98.698% * 50.1639% (0.03 3.90 28.44) = 99.905% kept HB3 LEU 74 - HN LYS+ 81 13.05 +/- 2.08 0.269% * 7.8191% (0.87 0.02 0.02) = 0.042% HG LEU 74 - HN LYS+ 81 12.75 +/- 1.22 0.229% * 6.1041% (0.68 0.02 0.02) = 0.028% HG LEU 74 - HN THR 106 15.09 +/- 1.98 0.085% * 3.8949% (0.43 0.02 0.02) = 0.007% HB3 LEU 74 - HN THR 106 16.65 +/- 2.35 0.054% * 4.9892% (0.55 0.02 0.02) = 0.005% HG2 LYS+ 32 - HN LYS+ 81 18.12 +/- 2.26 0.028% * 5.7925% (0.64 0.02 0.02) = 0.003% HG2 LYS+ 32 - HN THR 106 18.88 +/- 2.67 0.023% * 3.6961% (0.41 0.02 0.02) = 0.002% HG2 LYS+ 32 - HN GLU- 45 12.79 +/- 0.81 0.217% * 0.3841% (0.04 0.02 0.02) = 0.002% QG2 THR 46 - HN LYS+ 81 18.89 +/- 2.11 0.020% * 3.8828% (0.43 0.02 0.02) = 0.002% HB2 LYS+ 55 - HN GLU- 45 14.57 +/- 2.07 0.157% * 0.3841% (0.04 0.02 0.02) = 0.001% HB3 LEU 74 - HN GLU- 45 14.63 +/- 1.52 0.105% * 0.5184% (0.06 0.02 0.02) = 0.001% HG LEU 74 - HN GLU- 45 14.66 +/- 1.19 0.103% * 0.4047% (0.04 0.02 0.02) = 0.001% QG2 THR 46 - HN THR 106 21.45 +/- 2.28 0.010% * 2.4776% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN LYS+ 81 32.06 +/- 5.23 0.001% * 5.7925% (0.64 0.02 0.02) = 0.000% HB2 LYS+ 55 - HN THR 106 36.70 +/- 4.61 0.001% * 3.6961% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1184 (4.37, 8.28, 120.11 ppm): 10 chemical-shift based assignments, quality = 0.44, support = 2.08, residual support = 3.67: O HA SER 88 - HN ASN 89 3.10 +/- 0.47 99.004% * 86.9668% (0.44 2.08 3.67) = 99.985% kept HA LYS+ 117 - HN ASN 89 8.82 +/- 1.72 0.972% * 1.2827% (0.67 0.02 0.02) = 0.014% HA THR 95 - HN ASN 89 14.17 +/- 1.94 0.024% * 0.5763% (0.30 0.02 0.02) = 0.000% HA ALA 37 - HN ASN 89 30.38 +/- 6.03 0.000% * 1.8304% (0.96 0.02 0.02) = 0.000% HA THR 38 - HN ASN 89 30.55 +/- 5.14 0.000% * 1.8508% (0.97 0.02 0.02) = 0.000% HA2 GLY 26 - HN ASN 89 31.03 +/- 3.39 0.000% * 1.4952% (0.79 0.02 0.02) = 0.000% HA1 GLY 26 - HN ASN 89 32.55 +/- 3.48 0.000% * 0.8372% (0.44 0.02 0.02) = 0.000% HA TRP 51 - HN ASN 89 35.84 +/- 3.42 0.000% * 1.4952% (0.79 0.02 0.02) = 0.000% HA LYS+ 60 - HN ASN 89 37.67 +/- 3.08 0.000% * 1.8632% (0.98 0.02 0.02) = 0.000% HA ASN 57 - HN ASN 89 37.53 +/- 2.56 0.000% * 1.8021% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1186 (8.30, 8.29, 124.59 ppm): 1 diagonal assignment: HN ALA 91 - HN ALA 91 (0.91) kept Peak 1187 (7.32, 8.96, 124.53 ppm): 7 chemical-shift based assignments, quality = 0.175, support = 0.0182, residual support = 0.0182: HN ARG+ 84 - HN THR 96 7.91 +/- 1.35 87.150% * 20.5192% (0.19 0.02 0.02) = 91.143% kept QD PHE 34 - HN THR 96 14.25 +/- 1.22 4.046% * 19.3243% (0.18 0.02 0.02) = 3.985% QE PHE 34 - HN THR 96 13.63 +/- 0.99 4.986% * 10.1896% (0.10 0.02 0.02) = 2.590% HZ PHE 34 - HN THR 96 15.29 +/- 1.06 2.489% * 10.1896% (0.10 0.02 0.02) = 1.293% HN VAL 47 - HN THR 96 18.94 +/- 0.87 0.626% * 20.2025% (0.19 0.02 0.02) = 0.645% HN ILE 48 - HN THR 96 19.85 +/- 0.87 0.482% * 9.3853% (0.09 0.02 0.02) = 0.231% HZ2 TRP 51 - HN THR 96 23.12 +/- 1.41 0.220% * 10.1896% (0.10 0.02 0.02) = 0.114% Distance limit 5.50 A violated in 19 structures by 2.44 A, eliminated. Peak unassigned. Peak 1188 (4.91, 8.96, 124.53 ppm): 4 chemical-shift based assignments, quality = 0.123, support = 0.0162, residual support = 0.0162: HA HIS+ 98 - HN THR 96 7.38 +/- 0.34 78.593% * 28.3738% (0.15 0.02 0.02) = 80.933% kept HA GLN 102 - HN THR 96 10.47 +/- 1.17 11.980% * 32.7103% (0.17 0.02 0.02) = 14.222% HA ALA 33 - HN THR 96 13.30 +/- 1.22 2.829% * 32.7103% (0.17 0.02 0.02) = 3.358% HA SER 69 - HN THR 96 11.86 +/- 1.50 6.599% * 6.2057% (0.03 0.02 0.02) = 1.486% Distance limit 5.50 A violated in 20 structures by 1.88 A, eliminated. Peak unassigned. Peak 1189 (4.36, 8.96, 124.53 ppm): 11 chemical-shift based assignments, quality = 0.0402, support = 0.0191, residual support = 17.3: HA VAL 94 - HN THR 96 5.76 +/- 0.27 98.546% * 3.1813% (0.04 0.02 18.14) = 95.361% kept HA LYS+ 117 - HN THR 96 13.90 +/- 1.77 0.846% * 13.7900% (0.18 0.02 0.02) = 3.548% HA SER 88 - HN THR 96 15.54 +/- 1.88 0.359% * 2.5025% (0.03 0.02 0.02) = 0.273% HA2 GLY 26 - HN THR 96 20.92 +/- 1.43 0.054% * 14.2574% (0.19 0.02 0.02) = 0.233% HA THR 38 - HN THR 96 20.87 +/- 1.26 0.048% * 12.8149% (0.17 0.02 0.02) = 0.186% HA ALA 37 - HN THR 96 21.55 +/- 1.51 0.039% * 10.3760% (0.14 0.02 0.02) = 0.124% HA1 GLY 26 - HN THR 96 22.60 +/- 1.43 0.033% * 11.4418% (0.15 0.02 0.02) = 0.115% HA LYS+ 60 - HN THR 96 25.98 +/- 2.28 0.017% * 11.4418% (0.15 0.02 0.02) = 0.058% HB THR 61 - HN THR 96 23.27 +/- 2.43 0.034% * 3.9729% (0.05 0.02 0.02) = 0.041% HA ASN 57 - HN THR 96 26.47 +/- 1.63 0.012% * 9.8153% (0.13 0.02 0.02) = 0.036% HA TRP 51 - HN THR 96 26.32 +/- 1.88 0.013% * 6.4063% (0.08 0.02 0.02) = 0.025% Distance limit 5.50 A violated in 12 structures by 0.28 A, eliminated. Peak unassigned. Peak 1190 (8.30, 8.30, 121.53 ppm): 1 diagonal assignment: HN VAL 99 - HN VAL 99 (0.63) kept Peak 1191 (1.35, 8.30, 121.53 ppm): Eliminated by volume filter. No tentative assignment possible. 7 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HG13 ILE 19 - HN VAL 99 6.45 +/- 0.87 38.843% * 18.7034% (0.71 0.02 0.02) = 48.444% HG LEU 74 - HN VAL 99 6.08 +/- 1.11 51.908% * 12.4261% (0.47 0.02 0.02) = 43.010% HB2 LEU 17 - HN VAL 99 10.33 +/- 1.50 2.507% * 19.9041% (0.76 0.02 0.02) = 3.327% HB3 LYS+ 20 - HN VAL 99 10.41 +/- 1.53 2.927% * 12.2074% (0.47 0.02 0.02) = 2.382% HG3 ARG+ 22 - HN VAL 99 13.50 +/- 3.23 1.731% * 18.0100% (0.69 0.02 0.02) = 2.079% HG2 LYS+ 78 - HN VAL 99 13.98 +/- 2.91 1.937% * 4.8004% (0.18 0.02 0.02) = 0.620% QB ALA 91 - HN VAL 99 16.48 +/- 1.25 0.148% * 13.9485% (0.53 0.02 0.02) = 0.137% Peak unassigned. Peak 1192 (1.21, 8.30, 121.53 ppm): 2 chemical-shift based assignments, quality = 0.663, support = 0.0175, residual support = 0.0175: HG LEU 74 - HN VAL 99 6.08 +/- 1.11 67.854% * 76.8253% (0.76 0.02 0.02) = 87.496% kept HB ILE 68 - HN VAL 99 7.58 +/- 1.43 32.146% * 23.1747% (0.23 0.02 0.33) = 12.504% Distance limit 5.50 A violated in 14 structures by 0.85 A, eliminated. Peak unassigned. Peak 1193 (1.12, 8.25, 118.98 ppm): 14 chemical-shift based assignments, quality = 0.18, support = 2.43, residual support = 6.23: QG2 THR 79 - HN LYS+ 81 4.25 +/- 0.43 90.739% * 73.2677% (0.18 2.44 6.25) = 99.653% kept HD3 LYS+ 111 - HN THR 106 8.18 +/- 1.81 5.075% * 2.5100% (0.75 0.02 0.02) = 0.191% QG2 THR 96 - HN THR 106 9.61 +/- 1.75 1.441% * 3.2771% (0.98 0.02 0.02) = 0.071% QG2 THR 96 - HN LYS+ 81 10.25 +/- 2.14 1.852% * 2.1558% (0.65 0.02 0.02) = 0.060% QB ALA 33 - HN THR 106 14.79 +/- 3.03 0.254% * 2.1247% (0.64 0.02 0.02) = 0.008% HG LEU 74 - HN LYS+ 81 12.75 +/- 1.22 0.170% * 2.1587% (0.65 0.02 0.02) = 0.005% HG LEU 74 - HN THR 106 15.09 +/- 1.98 0.095% * 3.2813% (0.99 0.02 0.02) = 0.005% QB ALA 33 - HN LYS+ 81 14.06 +/- 2.89 0.209% * 1.3977% (0.42 0.02 0.02) = 0.004% QG2 THR 79 - HN THR 106 16.03 +/- 3.19 0.088% * 0.9132% (0.27 0.02 0.02) = 0.001% HG3 LYS+ 32 - HN THR 106 19.38 +/- 2.88 0.021% * 2.1247% (0.64 0.02 0.02) = 0.001% HD3 LYS+ 111 - HN LYS+ 81 18.77 +/- 2.93 0.019% * 1.6512% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 32 - HN LYS+ 81 18.69 +/- 2.44 0.020% * 1.3977% (0.42 0.02 0.02) = 0.000% QG2 THR 61 - HN LYS+ 81 21.14 +/- 3.09 0.013% * 1.4842% (0.45 0.02 0.02) = 0.000% QG2 THR 61 - HN THR 106 24.10 +/- 3.89 0.004% * 2.2560% (0.68 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1195 (4.76, 8.25, 118.98 ppm): Eliminated by volume filter. No tentative assignment possible. 10 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA MET 118 - HN THR 106 13.05 +/- 4.07 21.867% * 14.4729% (0.68 0.02 0.02) = 33.612% HA LYS+ 113 - HN THR 106 11.53 +/- 1.49 31.623% * 5.8581% (0.27 0.02 0.02) = 19.675% HA ASP- 115 - HN THR 106 13.74 +/- 3.10 10.202% * 13.6300% (0.64 0.02 0.02) = 14.768% HA MET 118 - HN LYS+ 81 17.73 +/- 4.24 8.113% * 9.5211% (0.45 0.02 0.02) = 8.204% HA PRO 116 - HN THR 106 14.53 +/- 2.86 7.494% * 10.2557% (0.48 0.02 0.02) = 8.162% HA ASP- 115 - HN LYS+ 81 16.11 +/- 2.09 4.810% * 8.9667% (0.42 0.02 0.02) = 4.580% HA PRO 116 - HN LYS+ 81 15.63 +/- 1.63 5.578% * 6.7468% (0.32 0.02 0.02) = 3.997% HA LYS+ 113 - HN LYS+ 81 16.02 +/- 2.66 7.266% * 3.8538% (0.18 0.02 0.02) = 2.974% HA VAL 40 - HN LYS+ 81 19.24 +/- 2.59 2.023% * 10.5929% (0.50 0.02 0.02) = 2.276% HA VAL 40 - HN THR 106 22.05 +/- 2.66 1.025% * 16.1020% (0.75 0.02 0.02) = 1.753% Peak unassigned. Peak 1196 (1.38, 8.34, 121.70 ppm): 22 chemical-shift based assignments, quality = 0.0387, support = 0.0121, residual support = 0.0121: HG LEU 74 - HN VAL 99 6.08 +/- 1.11 50.693% * 1.8597% (0.06 0.02 0.02) = 60.323% kept HG13 ILE 19 - HN VAL 99 6.45 +/- 0.87 36.226% * 0.7710% (0.03 0.02 0.02) = 17.872% HG3 ARG+ 22 - HN GLU- 109 24.15 +/- 6.94 2.492% * 3.6826% (0.13 0.02 0.02) = 5.873% HG2 LYS+ 78 - HN VAL 99 13.98 +/- 2.91 1.853% * 3.2541% (0.11 0.02 0.02) = 3.858% HB3 LYS+ 20 - HN VAL 99 10.41 +/- 1.53 2.713% * 1.7467% (0.06 0.02 0.02) = 3.032% HD3 LYS+ 20 - HN VAL 99 12.57 +/- 1.80 0.924% * 2.8290% (0.10 0.02 0.02) = 1.672% QG2 THR 39 - HN VAL 99 12.98 +/- 1.53 0.592% * 3.7598% (0.13 0.02 0.02) = 1.425% QB ALA 91 - HN GLU- 109 14.57 +/- 2.01 0.333% * 6.2079% (0.21 0.02 0.02) = 1.324% HG3 ARG+ 22 - HN VAL 99 13.50 +/- 3.23 1.611% * 0.8674% (0.03 0.02 0.02) = 0.894% QG2 THR 38 - HN VAL 99 11.63 +/- 1.51 1.081% * 0.7710% (0.03 0.02 0.02) = 0.533% HG LEU 74 - HN GLU- 109 18.85 +/- 2.57 0.091% * 7.8957% (0.27 0.02 0.02) = 0.461% HD3 LYS+ 20 - HN GLU- 109 22.86 +/- 4.30 0.050% * 12.0111% (0.41 0.02 0.02) = 0.384% HG2 LYS+ 78 - HN GLU- 109 21.99 +/- 4.19 0.040% * 13.8160% (0.48 0.02 0.02) = 0.353% HB3 LYS+ 20 - HN GLU- 109 20.40 +/- 3.86 0.074% * 7.4158% (0.26 0.02 0.02) = 0.350% QG2 THR 39 - HN GLU- 109 24.02 +/- 4.32 0.033% * 15.9630% (0.55 0.02 0.02) = 0.334% QB ALA 42 - HN VAL 99 12.88 +/- 1.15 0.535% * 0.9715% (0.03 0.02 0.02) = 0.333% HG13 ILE 19 - HN GLU- 109 18.98 +/- 3.31 0.153% * 3.2734% (0.11 0.02 0.02) = 0.319% QG2 THR 38 - HN GLU- 109 21.70 +/- 4.65 0.105% * 3.2734% (0.11 0.02 0.02) = 0.221% QB ALA 37 - HN GLU- 109 24.41 +/- 5.88 0.077% * 3.2734% (0.11 0.02 0.02) = 0.162% QB ALA 91 - HN VAL 99 16.48 +/- 1.25 0.142% * 1.4622% (0.05 0.02 0.02) = 0.133% QB ALA 37 - HN VAL 99 16.17 +/- 1.65 0.155% * 0.7710% (0.03 0.02 0.02) = 0.077% QB ALA 42 - HN GLU- 109 24.30 +/- 3.98 0.026% * 4.1245% (0.14 0.02 0.02) = 0.067% Distance limit 5.50 A violated in 14 structures by 0.85 A, eliminated. Peak unassigned. Peak 1197 (4.78, 8.06, 119.92 ppm): 3 chemical-shift based assignments, quality = 0.967, support = 1.58, residual support = 2.07: HA PRO 116 - HN MET 118 4.69 +/- 0.99 70.455% * 97.6659% (0.97 1.59 2.08) = 99.501% kept HA ASP- 115 - HN MET 118 6.08 +/- 1.61 28.934% * 1.1671% (0.92 0.02 0.02) = 0.488% HA LYS+ 113 - HN MET 118 11.36 +/- 1.31 0.611% * 1.1671% (0.92 0.02 0.02) = 0.010% Distance limit 5.50 A violated in 6 structures by 0.10 A, kept. Peak 1198 (4.42, 8.06, 119.92 ppm): 7 chemical-shift based assignments, quality = 0.683, support = 0.0142, residual support = 0.0142: HA CYS 121 - HN MET 118 9.25 +/- 1.27 45.770% * 21.1107% (0.97 0.02 0.02) = 70.819% kept HA LYS+ 111 - HN MET 118 11.92 +/- 2.33 15.235% * 17.0550% (0.78 0.02 0.02) = 19.043% HA SER 88 - HN MET 118 10.76 +/- 2.03 26.083% * 2.8825% (0.13 0.02 0.02) = 5.511% HA THR 95 - HN MET 118 11.50 +/- 1.27 12.778% * 4.7419% (0.22 0.02 0.02) = 4.441% HA LYS+ 66 - HN MET 118 26.80 +/- 1.94 0.069% * 20.8774% (0.95 0.02 0.02) = 0.106% HA THR 24 - HN MET 118 30.36 +/- 2.49 0.036% * 17.0550% (0.78 0.02 0.02) = 0.045% HB THR 24 - HN MET 118 31.44 +/- 2.43 0.029% * 16.2774% (0.74 0.02 0.02) = 0.034% Distance limit 5.50 A violated in 20 structures by 3.75 A, eliminated. Peak unassigned. Peak 1199 (4.20, 8.06, 119.92 ppm): Eliminated by volume filter. No tentative assignment possible. 9 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: HA ASP- 82 - HN MET 118 15.74 +/- 4.22 26.154% * 19.1172% (0.97 0.02 0.02) = 40.135% HA GLU- 109 - HN MET 118 14.86 +/- 3.45 21.387% * 16.1106% (0.81 0.02 0.02) = 27.658% HA LYS+ 110 - HN MET 118 13.01 +/- 2.76 46.771% * 7.2390% (0.37 0.02 0.02) = 27.178% HA MET 126 - HN MET 118 21.85 +/- 2.54 3.121% * 14.0059% (0.71 0.02 0.02) = 3.508% HA VAL 73 - HN MET 118 23.80 +/- 2.97 1.251% * 5.9532% (0.30 0.02 0.02) = 0.598% HA GLU- 64 - HN MET 118 32.88 +/- 2.90 0.313% * 18.2456% (0.92 0.02 0.02) = 0.459% HA LYS+ 44 - HN MET 118 28.00 +/- 1.32 0.589% * 4.8199% (0.24 0.02 0.02) = 0.228% HA ALA 42 - HN MET 118 31.88 +/- 2.03 0.249% * 6.5793% (0.33 0.02 0.02) = 0.132% HB3 SER 49 - HN MET 118 34.83 +/- 1.72 0.164% * 7.9295% (0.40 0.02 0.02) = 0.105% Peak unassigned. Peak 1200 (2.00, 8.06, 119.92 ppm): 13 chemical-shift based assignments, quality = 0.433, support = 0.815, residual support = 2.06: HG2 PRO 116 - HN MET 118 4.69 +/- 0.97 80.757% * 76.4665% (0.44 0.82 2.08) = 99.113% kept HG2 PRO 86 - HN MET 118 7.56 +/- 1.36 11.477% * 3.5972% (0.84 0.02 0.02) = 0.663% HB2 PRO 112 - HN MET 118 10.51 +/- 2.08 3.243% * 1.4145% (0.33 0.02 0.02) = 0.074% HB3 PRO 112 - HN MET 118 10.63 +/- 2.26 2.690% * 1.7049% (0.40 0.02 0.02) = 0.074% HB VAL 105 - HN MET 118 12.72 +/- 3.59 1.043% * 3.1692% (0.74 0.02 0.02) = 0.053% HB2 LYS+ 108 - HN MET 118 17.43 +/- 3.84 0.203% * 3.1692% (0.74 0.02 0.02) = 0.010% HG3 PRO 104 - HN MET 118 12.79 +/- 1.91 0.433% * 1.1530% (0.27 0.02 0.02) = 0.008% HB2 GLU- 18 - HN MET 118 15.49 +/- 1.62 0.121% * 2.8486% (0.67 0.02 0.02) = 0.006% HB3 GLU- 75 - HN MET 118 20.99 +/- 2.54 0.016% * 0.9704% (0.23 0.02 0.02) = 0.000% HB VAL 73 - HN MET 118 25.00 +/- 3.55 0.008% * 0.9232% (0.22 0.02 0.02) = 0.000% HB3 PRO 31 - HN MET 118 24.88 +/- 1.76 0.005% * 1.0340% (0.24 0.02 0.02) = 0.000% HG2 GLU- 64 - HN MET 118 31.80 +/- 2.59 0.001% * 2.5152% (0.59 0.02 0.02) = 0.000% HB2 LYS+ 44 - HN MET 118 28.12 +/- 1.43 0.003% * 1.0340% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 5 structures by 0.07 A, kept. Peak 1201 (1.81, 8.06, 119.92 ppm): 12 chemical-shift based assignments, quality = 0.759, support = 0.436, residual support = 0.181: HB3 LYS+ 117 - HN MET 118 3.50 +/- 0.93 52.189% * 71.6390% (0.78 0.45 0.19) = 97.326% kept HB2 LYS+ 117 - HN MET 118 4.06 +/- 0.55 17.859% * 2.8983% (0.71 0.02 0.19) = 1.347% HB3 PRO 116 - HN MET 118 4.49 +/- 0.87 22.603% * 1.3615% (0.33 0.02 2.08) = 0.801% HD3 LYS+ 117 - HN MET 118 5.07 +/- 0.92 7.258% * 2.7417% (0.67 0.02 0.19) = 0.518% HB3 LYS+ 113 - HN MET 118 12.01 +/- 1.21 0.044% * 2.8983% (0.71 0.02 0.02) = 0.003% HB2 GLU- 109 - HN MET 118 15.95 +/- 3.54 0.030% * 3.7757% (0.92 0.02 0.02) = 0.003% HB3 LYS+ 108 - HN MET 118 17.03 +/- 3.79 0.017% * 3.0503% (0.74 0.02 0.02) = 0.001% HD3 LYS+ 72 - HN MET 118 27.60 +/- 3.05 0.000% * 3.4622% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 44 - HN MET 118 28.64 +/- 1.51 0.000% * 3.5796% (0.87 0.02 0.02) = 0.000% HG2 PRO 31 - HN MET 118 25.68 +/- 1.73 0.000% * 1.4980% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 63 - HN MET 118 34.83 +/- 2.82 0.000% * 2.1000% (0.51 0.02 0.02) = 0.000% HB2 PRO 59 - HN MET 118 38.19 +/- 3.59 0.000% * 0.9953% (0.24 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1202 (2.10, 8.06, 119.92 ppm): 12 chemical-shift based assignments, quality = 0.229, support = 0.0114, residual support = 0.0114: HB3 LYS+ 120 - HN MET 118 7.69 +/- 1.13 74.541% * 4.8312% (0.40 0.02 0.02) = 57.095% kept HB VAL 87 - HN MET 118 11.53 +/- 1.99 11.609% * 11.6476% (0.97 0.02 0.02) = 21.438% HD3 LYS+ 110 - HN MET 118 13.65 +/- 3.35 8.075% * 9.4100% (0.78 0.02 0.02) = 12.047% HB2 LYS+ 110 - HN MET 118 13.84 +/- 2.77 4.937% * 10.1937% (0.84 0.02 0.02) = 7.979% HB VAL 125 - HN MET 118 19.65 +/- 2.12 0.383% * 11.1165% (0.92 0.02 0.02) = 0.675% HB3 GLU- 75 - HN MET 118 20.99 +/- 2.54 0.291% * 11.7498% (0.97 0.02 0.02) = 0.541% HB2 LEU 43 - HN MET 118 26.87 +/- 1.83 0.056% * 10.8481% (0.90 0.02 0.02) = 0.096% HB3 LEU 43 - HN MET 118 26.06 +/- 1.81 0.063% * 7.6022% (0.63 0.02 0.02) = 0.076% HB VAL 65 - HN MET 118 30.50 +/- 2.05 0.021% * 11.5189% (0.95 0.02 0.02) = 0.038% HG3 GLU- 56 - HN MET 118 36.94 +/- 1.80 0.007% * 7.1277% (0.59 0.02 0.02) = 0.008% HA1 GLY 58 - HN MET 118 34.24 +/- 2.05 0.011% * 2.1410% (0.18 0.02 0.02) = 0.004% HG3 ARG+ 53 - HN MET 118 37.74 +/- 3.44 0.007% * 1.8132% (0.15 0.02 0.02) = 0.002% Distance limit 5.50 A violated in 19 structures by 2.19 A, eliminated. Peak unassigned. Peak 1203 (8.26, 8.26, 120.16 ppm): 1 diagonal assignment: HN ASN 89 - HN ASN 89 (0.23) kept Peak 1204 (4.78, 8.26, 120.16 ppm): 4 chemical-shift based assignments, quality = 0.541, support = 0.0181, residual support = 0.0181: HA PRO 116 - HN ASN 89 6.65 +/- 1.32 89.770% * 32.6721% (0.60 0.02 0.02) = 90.477% kept HA ASP- 115 - HN ASN 89 10.14 +/- 1.77 9.249% * 30.4294% (0.56 0.02 0.02) = 8.682% HA LYS+ 113 - HN ASN 89 14.92 +/- 1.74 0.834% * 31.8123% (0.58 0.02 0.02) = 0.818% HA GLU- 107 - HN ASN 89 22.21 +/- 3.74 0.148% * 5.0861% (0.09 0.02 0.02) = 0.023% Distance limit 5.50 A violated in 17 structures by 1.35 A, eliminated. Peak unassigned. Peak 1207 (8.49, 8.49, 124.44 ppm): 2 diagonal assignments: HN GLU- 18 - HN GLU- 18 (0.67) kept HN GLU- 107 - HN GLU- 107 (0.04) Peak 1208 (4.24, 8.49, 124.44 ppm): 24 chemical-shift based assignments, quality = 0.67, support = 4.23, residual support = 39.1: O HA GLU- 18 - HN GLU- 18 2.72 +/- 0.17 96.355% * 95.5384% (0.67 4.23 39.12) = 99.994% kept HA2 GLY 114 - HN GLU- 18 6.74 +/- 1.21 0.788% * 0.3502% (0.52 0.02 0.02) = 0.003% HA LYS+ 108 - HN GLU- 107 5.54 +/- 0.70 2.268% * 0.1088% (0.16 0.02 4.20) = 0.003% HA LYS+ 110 - HN GLU- 107 8.14 +/- 1.57 0.542% * 0.0544% (0.08 0.02 0.02) = 0.000% HA LYS+ 110 - HN GLU- 18 13.29 +/- 2.26 0.018% * 0.2427% (0.36 0.02 0.02) = 0.000% HA2 GLY 114 - HN GLU- 107 15.29 +/- 2.25 0.010% * 0.0785% (0.12 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 18 15.48 +/- 2.48 0.004% * 0.1671% (0.25 0.02 0.02) = 0.000% HA LYS+ 108 - HN GLU- 18 18.57 +/- 2.54 0.002% * 0.4855% (0.72 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 18 15.29 +/- 0.87 0.003% * 0.0767% (0.11 0.02 0.02) = 0.000% HA GLU- 75 - HN GLU- 107 15.01 +/- 2.17 0.006% * 0.0374% (0.06 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 18 19.71 +/- 0.92 0.001% * 0.2635% (0.39 0.02 0.02) = 0.000% HA GLU- 18 - HN GLU- 107 17.32 +/- 2.12 0.002% * 0.1013% (0.15 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 18 22.35 +/- 0.82 0.000% * 0.4696% (0.70 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 18 25.23 +/- 1.83 0.000% * 0.4997% (0.74 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 18 22.20 +/- 1.07 0.000% * 0.2226% (0.33 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 18 24.70 +/- 2.00 0.000% * 0.2848% (0.42 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 18 27.52 +/- 1.53 0.000% * 0.4997% (0.74 0.02 0.02) = 0.000% HA PRO 59 - HN GLU- 107 32.55 +/- 5.94 0.000% * 0.1120% (0.17 0.02 0.02) = 0.000% HA ALA 42 - HN GLU- 107 27.97 +/- 3.53 0.000% * 0.0590% (0.09 0.02 0.02) = 0.000% HA SER 49 - HN GLU- 107 32.48 +/- 3.70 0.000% * 0.1052% (0.16 0.02 0.02) = 0.000% HA LYS+ 44 - HN GLU- 107 24.90 +/- 3.21 0.000% * 0.0172% (0.03 0.02 0.02) = 0.000% HA GLU- 56 - HN GLU- 107 34.11 +/- 4.60 0.000% * 0.0638% (0.09 0.02 0.02) = 0.000% HA GLU- 54 - HN GLU- 107 37.45 +/- 4.85 0.000% * 0.1120% (0.17 0.02 0.02) = 0.000% HB3 SER 49 - HN GLU- 107 32.55 +/- 3.42 0.000% * 0.0499% (0.07 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1209 (4.38, 8.93, 124.84 ppm): 10 chemical-shift based assignments, quality = 0.33, support = 3.71, residual support = 23.6: O HA THR 95 - HN THR 96 2.18 +/- 0.03 99.996% * 91.5951% (0.33 3.71 23.63) = 100.000% kept HA LYS+ 117 - HN THR 96 13.90 +/- 1.77 0.003% * 0.6806% (0.45 0.02 0.02) = 0.000% HA SER 88 - HN THR 96 15.54 +/- 1.88 0.001% * 0.6806% (0.45 0.02 0.02) = 0.000% HA THR 38 - HN THR 96 20.87 +/- 1.26 0.000% * 1.1371% (0.76 0.02 0.02) = 0.000% HA ALA 37 - HN THR 96 21.55 +/- 1.51 0.000% * 1.2021% (0.80 0.02 0.02) = 0.000% HA2 GLY 26 - HN THR 96 20.92 +/- 1.43 0.000% * 0.8257% (0.55 0.02 0.02) = 0.000% HA LYS+ 60 - HN THR 96 25.98 +/- 2.28 0.000% * 1.1914% (0.79 0.02 0.02) = 0.000% HA ASN 57 - HN THR 96 26.47 +/- 1.63 0.000% * 1.1994% (0.80 0.02 0.02) = 0.000% HA TRP 51 - HN THR 96 26.32 +/- 1.88 0.000% * 1.0780% (0.72 0.02 0.02) = 0.000% HA1 GLY 26 - HN THR 96 22.60 +/- 1.43 0.000% * 0.4100% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1210 (8.76, 8.97, 124.78 ppm): 6 chemical-shift based assignments, quality = 0.182, support = 5.1, residual support = 23.6: T HN THR 95 - HN THR 96 4.18 +/- 0.20 97.698% * 97.4512% (0.18 5.10 23.63) = 99.994% kept HN ILE 101 - HN THR 96 9.23 +/- 1.83 1.626% * 0.2587% (0.12 0.02 0.02) = 0.004% HN SER 69 - HN THR 96 10.41 +/- 1.32 0.619% * 0.2320% (0.11 0.02 0.02) = 0.002% HN PHE 34 - HN THR 96 15.19 +/- 1.33 0.048% * 0.9283% (0.44 0.02 0.02) = 0.000% HN VAL 62 - HN THR 96 21.06 +/- 2.01 0.008% * 0.8979% (0.43 0.02 0.02) = 0.000% HN GLU- 56 - HN THR 96 27.79 +/- 1.39 0.001% * 0.2320% (0.11 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1211 (4.69, 8.97, 124.78 ppm): 7 chemical-shift based assignments, quality = 0.265, support = 0.0175, residual support = 0.0175: HA TYR 83 - HN THR 96 7.18 +/- 1.75 82.187% * 16.2356% (0.30 0.02 0.02) = 87.267% kept HA ASN 119 - HN THR 96 14.09 +/- 2.09 4.580% * 23.4267% (0.44 0.02 0.02) = 7.018% HA LYS+ 120 - HN THR 96 12.59 +/- 1.73 7.847% * 4.6775% (0.09 0.02 0.02) = 2.400% HA ASN 89 - HN THR 96 15.86 +/- 1.63 1.422% * 23.1678% (0.43 0.02 0.02) = 2.154% HA2 GLY 30 - HN THR 96 12.92 +/- 0.68 3.633% * 3.6469% (0.07 0.02 0.02) = 0.867% HA THR 61 - HN THR 96 22.62 +/- 2.32 0.151% * 23.5834% (0.44 0.02 0.02) = 0.233% HA ASP- 36 - HN THR 96 22.05 +/- 1.75 0.179% * 5.2622% (0.10 0.02 0.02) = 0.062% Distance limit 5.50 A violated in 16 structures by 1.79 A, eliminated. Peak unassigned. Peak 1212 (1.88, 8.97, 124.78 ppm): 8 chemical-shift based assignments, quality = 0.324, support = 0.0158, residual support = 1.92: HG2 GLU- 18 - HN THR 96 6.09 +/- 1.11 76.787% * 19.3086% (0.41 0.02 2.42) = 79.191% kept HB3 ARG+ 84 - HN THR 96 9.67 +/- 2.10 14.872% * 18.7588% (0.40 0.02 0.02) = 14.901% HG3 LYS+ 120 - HN THR 96 12.77 +/- 2.47 3.762% * 19.3086% (0.41 0.02 0.02) = 3.880% HB3 GLN 102 - HN THR 96 11.36 +/- 1.85 2.853% * 6.4559% (0.14 0.02 0.02) = 0.984% HB3 MET 118 - HN THR 96 13.73 +/- 2.35 1.256% * 10.1813% (0.22 0.02 0.02) = 0.683% HB3 CYS 123 - HN THR 96 15.61 +/- 2.31 0.435% * 15.1887% (0.32 0.02 0.02) = 0.353% HD3 LYS+ 63 - HN THR 96 24.03 +/- 2.22 0.025% * 3.6632% (0.08 0.02 0.02) = 0.005% HB3 GLU- 54 - HN THR 96 28.05 +/- 2.10 0.010% * 7.1349% (0.15 0.02 0.02) = 0.004% Distance limit 5.50 A violated in 13 structures by 0.81 A, eliminated. Peak unassigned. Peak 1213 (1.70, 8.97, 124.78 ppm): 2 chemical-shift based assignments, quality = 0.126, support = 0.0166, residual support = 0.0166: HB ILE 48 - HN THR 96 21.56 +/- 1.40 88.432% * 39.3331% (0.15 0.02 0.02) = 83.210% kept HD3 LYS+ 55 - HN THR 96 30.85 +/- 2.44 11.568% * 60.6669% (0.23 0.02 0.02) = 16.790% Distance limit 5.50 A violated in 20 structures by 16.06 A, eliminated. Peak unassigned. Peak 1214 (1.34, 8.97, 124.78 ppm): 7 chemical-shift based assignments, quality = 0.443, support = 2.98, residual support = 14.4: HB2 LEU 17 - HN THR 96 3.83 +/- 0.73 91.176% * 98.1715% (0.44 2.98 14.38) = 99.981% kept QB ALA 103 - HN THR 96 8.25 +/- 2.00 6.027% * 0.1154% (0.08 0.02 0.02) = 0.008% HG13 ILE 19 - HN THR 96 8.64 +/- 0.57 1.291% * 0.4264% (0.29 0.02 0.02) = 0.006% HB3 LYS+ 20 - HN THR 96 10.21 +/- 1.18 0.747% * 0.2248% (0.15 0.02 0.02) = 0.002% QB ALA 91 - HN THR 96 10.56 +/- 1.00 0.409% * 0.2710% (0.18 0.02 0.02) = 0.001% HG LEU 74 - HN THR 96 11.10 +/- 1.46 0.271% * 0.3912% (0.26 0.02 0.02) = 0.001% HG3 ARG+ 22 - HN THR 96 15.64 +/- 2.38 0.079% * 0.3997% (0.27 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1215 (7.37, 6.64, 110.39 ppm): 1 chemical-shift based assignment, quality = 0.447, support = 1.0, residual support = 29.3: O T HE22 GLN 102 - HE21 GLN 102 1.73 +/- 0.00 100.000% *100.0000% (0.45 1.00 29.32) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1216 (2.16, 6.81, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1217 (2.17, 7.31, 111.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1218 (2.21, 7.37, 110.39 ppm): 15 chemical-shift based assignments, quality = 0.0319, support = 2.28, residual support = 15.9: HB3 GLU- 75 - HE22 GLN 102 4.31 +/- 0.88 57.463% * 37.2162% (0.06 4.50 31.38) = 50.652% kept HG3 GLU- 75 - HE22 GLN 102 4.66 +/- 0.86 39.589% * 52.5686% (0.11 3.57 31.38) = 49.292% HG2 MET 126 - HE22 GLN 102 20.22 +/- 7.33 1.531% * 0.8107% (0.31 0.02 0.02) = 0.029% HG3 MET 126 - HE22 GLN 102 20.56 +/- 7.00 0.734% * 1.1164% (0.43 0.02 0.02) = 0.019% HB VAL 99 - HE22 GLN 102 10.95 +/- 1.89 0.251% * 0.5291% (0.20 0.02 0.02) = 0.003% HB3 PRO 104 - HE22 GLN 102 10.98 +/- 1.44 0.306% * 0.2336% (0.09 0.02 0.02) = 0.002% HG3 GLU- 107 - HE22 GLN 102 14.88 +/- 2.59 0.057% * 0.9019% (0.34 0.02 0.02) = 0.001% HG3 GLU- 18 - HE22 GLN 102 17.58 +/- 2.95 0.025% * 0.8570% (0.33 0.02 0.02) = 0.001% HB2 LYS+ 113 - HE22 GLN 102 18.04 +/- 2.98 0.020% * 1.0237% (0.39 0.02 0.02) = 0.000% HG3 GLU- 109 - HE22 GLN 102 19.37 +/- 1.97 0.010% * 1.0584% (0.40 0.02 0.02) = 0.000% HG3 MET 118 - HE22 GLN 102 21.80 +/- 3.45 0.006% * 0.6682% (0.25 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 102 23.66 +/- 3.41 0.005% * 0.4032% (0.15 0.02 0.02) = 0.000% HB2 GLU- 50 - HE22 GLN 102 28.68 +/- 2.67 0.001% * 0.9450% (0.36 0.02 0.02) = 0.000% HG3 GLU- 54 - HE22 GLN 102 31.31 +/- 3.95 0.001% * 1.1389% (0.43 0.02 0.02) = 0.000% HB3 PRO 52 - HE22 GLN 102 34.36 +/- 2.73 0.000% * 0.5291% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1219 (2.07, 7.37, 110.39 ppm): 11 chemical-shift based assignments, quality = 0.418, support = 4.5, residual support = 31.4: HB3 GLU- 75 - HE22 GLN 102 4.31 +/- 0.88 98.553% * 97.6123% (0.42 4.50 31.38) = 99.997% kept HB VAL 125 - HE22 GLN 102 18.12 +/- 6.22 0.426% * 0.2271% (0.22 0.02 0.02) = 0.001% HB3 LYS+ 120 - HE22 GLN 102 18.68 +/- 3.68 0.198% * 0.4574% (0.44 0.02 0.02) = 0.001% HB2 LYS+ 110 - HE22 GLN 102 14.93 +/- 2.44 0.156% * 0.2830% (0.27 0.02 0.02) = 0.000% HD3 LYS+ 110 - HE22 GLN 102 15.57 +/- 2.71 0.115% * 0.3205% (0.31 0.02 0.02) = 0.000% HB VAL 87 - HE22 GLN 102 22.42 +/- 3.85 0.302% * 0.1164% (0.11 0.02 0.02) = 0.000% HB VAL 65 - HE22 GLN 102 16.53 +/- 2.84 0.204% * 0.1039% (0.10 0.02 0.02) = 0.000% HB2 LEU 43 - HE22 GLN 102 18.55 +/- 1.44 0.025% * 0.2455% (0.24 0.02 0.02) = 0.000% HB2 GLU- 45 - HE22 GLN 102 23.15 +/- 1.91 0.009% * 0.1297% (0.13 0.02 0.02) = 0.000% HA1 GLY 58 - HE22 GLN 102 23.66 +/- 3.41 0.011% * 0.0735% (0.07 0.02 0.02) = 0.000% HG3 ARG+ 53 - HE22 GLN 102 32.29 +/- 3.30 0.001% * 0.4307% (0.42 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.01 A, kept. Peak 1220 (2.21, 6.64, 110.39 ppm): 15 chemical-shift based assignments, quality = 0.0596, support = 1.36, residual support = 16.7: HG3 GLU- 75 - HE21 GLN 102 5.27 +/- 1.38 42.121% * 51.1794% (0.11 2.56 31.38) = 53.155% kept HB3 GLU- 75 - HE21 GLN 102 4.91 +/- 0.56 54.244% * 34.9546% (0.06 3.11 31.38) = 46.752% HG2 MET 126 - HE21 GLN 102 20.29 +/- 7.59 1.110% * 1.1004% (0.31 0.02 0.02) = 0.030% HG3 MET 126 - HE21 GLN 102 20.59 +/- 7.29 0.800% * 1.5154% (0.43 0.02 0.02) = 0.030% HB VAL 99 - HE21 GLN 102 11.25 +/- 2.00 0.577% * 0.7182% (0.20 0.02 0.02) = 0.010% HB2 LYS+ 113 - HE21 GLN 102 18.02 +/- 3.26 0.175% * 1.3896% (0.39 0.02 0.02) = 0.006% HG3 GLU- 107 - HE21 GLN 102 14.69 +/- 2.76 0.170% * 1.2243% (0.34 0.02 0.02) = 0.005% HG3 GLU- 18 - HE21 GLN 102 17.64 +/- 3.18 0.172% * 1.1633% (0.33 0.02 0.02) = 0.005% HB3 PRO 104 - HE21 GLN 102 11.10 +/- 1.47 0.567% * 0.3170% (0.09 0.02 0.02) = 0.004% HG3 GLU- 109 - HE21 GLN 102 19.20 +/- 2.08 0.028% * 1.4367% (0.40 0.02 0.02) = 0.001% HG3 MET 118 - HE21 GLN 102 21.75 +/- 3.34 0.015% * 0.9070% (0.25 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 102 23.91 +/- 3.43 0.015% * 0.5473% (0.15 0.02 0.02) = 0.000% HG3 GLU- 54 - HE21 GLN 102 31.48 +/- 4.06 0.002% * 1.5460% (0.43 0.02 0.02) = 0.000% HB2 GLU- 50 - HE21 GLN 102 28.91 +/- 2.56 0.002% * 1.2827% (0.36 0.02 0.02) = 0.000% HB3 PRO 52 - HE21 GLN 102 34.55 +/- 2.84 0.001% * 0.7182% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 9 structures by 0.45 A, eliminated. Peak unassigned. Peak 1221 (2.07, 6.64, 110.39 ppm): 11 chemical-shift based assignments, quality = 0.415, support = 3.11, residual support = 31.4: HB3 GLU- 75 - HE21 GLN 102 4.91 +/- 0.56 97.399% * 96.5855% (0.42 3.11 31.38) = 99.989% kept HB VAL 125 - HE21 GLN 102 18.16 +/- 6.50 0.849% * 0.3248% (0.22 0.02 0.02) = 0.003% HB2 LYS+ 110 - HE21 GLN 102 14.83 +/- 2.50 0.613% * 0.4047% (0.27 0.02 0.02) = 0.003% HD3 LYS+ 110 - HE21 GLN 102 15.52 +/- 2.59 0.525% * 0.4583% (0.31 0.02 0.02) = 0.003% HB3 LYS+ 120 - HE21 GLN 102 18.55 +/- 3.58 0.322% * 0.6541% (0.44 0.02 0.02) = 0.002% HB VAL 65 - HE21 GLN 102 16.96 +/- 2.83 0.158% * 0.1486% (0.10 0.02 0.02) = 0.000% HB2 LEU 43 - HE21 GLN 102 18.84 +/- 1.52 0.039% * 0.3511% (0.24 0.02 0.02) = 0.000% HB VAL 87 - HE21 GLN 102 22.50 +/- 4.07 0.057% * 0.1664% (0.11 0.02 0.02) = 0.000% HA1 GLY 58 - HE21 GLN 102 23.91 +/- 3.43 0.023% * 0.1051% (0.07 0.02 0.02) = 0.000% HB2 GLU- 45 - HE21 GLN 102 23.45 +/- 1.83 0.013% * 0.1855% (0.12 0.02 0.02) = 0.000% HG3 ARG+ 53 - HE21 GLN 102 32.47 +/- 3.47 0.002% * 0.6160% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 1 structures by 0.01 A, kept. Peak 1222 (1.11, 6.64, 110.39 ppm): 7 chemical-shift based assignments, quality = 0.319, support = 0.0143, residual support = 0.0143: HG LEU 74 - HE21 GLN 102 7.84 +/- 1.46 63.236% * 20.9223% (0.45 0.02 0.02) = 71.559% kept QG2 THR 96 - HE21 GLN 102 10.60 +/- 2.23 17.024% * 19.8295% (0.42 0.02 0.02) = 18.259% QG2 THR 79 - HE21 GLN 102 11.01 +/- 2.30 15.622% * 8.6179% (0.18 0.02 0.02) = 7.281% QG2 THR 61 - HE21 GLN 102 18.99 +/- 3.14 1.080% * 17.5092% (0.37 0.02 0.02) = 1.023% HD3 LYS+ 111 - HE21 GLN 102 16.79 +/- 2.89 1.482% * 12.7143% (0.27 0.02 0.02) = 1.019% QB ALA 33 - HE21 GLN 102 15.12 +/- 2.15 1.395% * 10.2034% (0.22 0.02 0.02) = 0.770% HG3 LYS+ 32 - HE21 GLN 102 21.38 +/- 2.65 0.161% * 10.2034% (0.22 0.02 0.02) = 0.089% Distance limit 5.50 A violated in 18 structures by 2.34 A, eliminated. Peak unassigned. Peak 1223 (1.12, 7.37, 110.39 ppm): 7 chemical-shift based assignments, quality = 0.352, support = 0.0157, residual support = 0.0157: HG LEU 74 - HE22 GLN 102 7.39 +/- 1.34 68.740% * 19.3015% (0.45 0.02 0.02) = 78.258% kept QG2 THR 96 - HE22 GLN 102 10.51 +/- 1.99 14.620% * 18.9247% (0.44 0.02 0.02) = 16.319% QG2 THR 79 - HE22 GLN 102 10.94 +/- 2.15 13.599% * 3.3812% (0.08 0.02 0.02) = 2.712% QB ALA 33 - HE22 GLN 102 14.94 +/- 1.84 1.249% * 15.4598% (0.36 0.02 0.02) = 1.139% HD3 LYS+ 111 - HE22 GLN 102 16.93 +/- 2.70 1.078% * 17.3151% (0.40 0.02 0.02) = 1.101% QG2 THR 61 - HE22 GLN 102 18.72 +/- 3.10 0.578% * 10.1578% (0.24 0.02 0.02) = 0.346% HG3 LYS+ 32 - HE22 GLN 102 21.23 +/- 2.38 0.136% * 15.4598% (0.36 0.02 0.02) = 0.124% Distance limit 5.50 A violated in 18 structures by 1.97 A, eliminated. Peak unassigned. Peak 1224 (7.05, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1225 (7.05, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1226 (7.63, 7.06, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1227 (0.92, 7.05, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1228 (0.92, 7.63, 110.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1229 (0.00, 8.97, 124.78 ppm): 1 chemical-shift based assignment, quality = 0.443, support = 0.02, residual support = 0.02: QG2 ILE 19 - HN THR 96 7.93 +/- 1.13 100.000% *100.0000% (0.44 0.02 0.02) = 100.000% kept Distance limit 5.50 A violated in 19 structures by 2.45 A, eliminated. Peak unassigned. Peak 1230 (6.87, 6.87, 112.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1231 (7.64, 6.87, 112.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1232 (2.77, 6.87, 112.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1233 (0.83, 7.64, 112.96 ppm): 12 chemical-shift based assignments, quality = 0.485, support = 1.17, residual support = 8.45: QD2 LEU 90 - HD21 ASN 89 4.69 +/- 0.80 86.728% * 81.6292% (0.49 1.17 8.48) = 99.712% kept HG3 LYS+ 117 - HD21 ASN 89 9.77 +/- 2.37 4.064% * 1.5072% (0.53 0.02 0.02) = 0.086% QG1 VAL 94 - HD21 ASN 89 10.53 +/- 1.63 2.215% * 2.3929% (0.84 0.02 0.02) = 0.075% HG2 LYS+ 117 - HD21 ASN 89 10.02 +/- 2.01 2.436% * 1.9678% (0.69 0.02 0.02) = 0.068% QD2 LEU 17 - HD21 ASN 89 12.58 +/- 2.52 1.597% * 1.7376% (0.61 0.02 0.02) = 0.039% QB ALA 93 - HD21 ASN 89 9.57 +/- 1.33 2.761% * 0.3877% (0.14 0.02 0.02) = 0.015% HG3 LYS+ 113 - HD21 ASN 89 18.21 +/- 3.00 0.088% * 2.0803% (0.73 0.02 0.02) = 0.003% HG2 LYS+ 113 - HD21 ASN 89 18.14 +/- 2.55 0.064% * 2.5692% (0.90 0.02 0.02) = 0.002% QD1 ILE 29 - HD21 ASN 89 25.88 +/- 3.70 0.011% * 2.8584% (1.00 0.02 0.02) = 0.000% HB ILE 101 - HD21 ASN 89 23.87 +/- 4.04 0.020% * 1.0752% (0.38 0.02 0.02) = 0.000% QD2 LEU 67 - HD21 ASN 89 23.76 +/- 2.73 0.010% * 0.7143% (0.25 0.02 0.02) = 0.000% HG LEU 74 - HD21 ASN 89 25.69 +/- 3.11 0.006% * 1.0802% (0.38 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1234 (0.83, 6.87, 112.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1235 (1.58, 8.60, 125.48 ppm): 10 chemical-shift based assignments, quality = 0.922, support = 4.84, residual support = 29.0: HB ILE 19 - HN LYS+ 20 4.35 +/- 0.25 90.237% * 97.9096% (0.92 4.84 29.04) = 99.979% kept HG LEU 17 - HN LYS+ 20 9.03 +/- 1.28 1.854% * 0.3929% (0.90 0.02 0.02) = 0.008% HB3 LYS+ 32 - HN LYS+ 20 9.03 +/- 0.35 1.192% * 0.3182% (0.73 0.02 0.02) = 0.004% HD3 LYS+ 32 - HN LYS+ 20 8.03 +/- 0.89 3.027% * 0.1093% (0.25 0.02 0.02) = 0.004% HG13 ILE 29 - HN LYS+ 20 8.99 +/- 0.86 1.535% * 0.1352% (0.31 0.02 0.02) = 0.002% HB3 LEU 17 - HN LYS+ 20 8.67 +/- 1.07 2.012% * 0.0767% (0.17 0.02 0.02) = 0.002% QG2 THR 24 - HN LYS+ 20 13.42 +/- 0.87 0.115% * 0.0975% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 60 - HN LYS+ 20 21.46 +/- 2.26 0.009% * 0.4145% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 60 - HN LYS+ 20 22.12 +/- 2.23 0.007% * 0.3660% (0.83 0.02 0.02) = 0.000% HB3 LEU 90 - HN LYS+ 20 20.29 +/- 2.07 0.012% * 0.1801% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1135 with diagonal assignment : 121 without assignment possibility : 233 with one assignment possibility : 38 with multiple assignment possibilities : 743 with given assignment possibilities : 0 with unique volume contribution : 746 with multiple volume contributions : 0 eliminated by violation filter : 159 Peaks: selected : 1135 without assignment : 404 with assignment : 731 with unique assignment : 731 with multiple assignment : 0 with reference assignment : 702 with identical reference assignment : 629 with compatible reference assignment : 0 with incompatible reference assignment : 41 with additional reference assignment : 32 with additional assignment : 61 Atoms with eliminated volume contribution > 2.5: HN GLU- 18 3.3 HN GLU- 45 3.0 HA ILE 48 6.0 HB ILE 48 7.6 HA1 GLY 58 2.8 HN LYS+ 66 3.5 HN SER 69 2.6 HN LYS+ 72 2.6 HG LEU 74 3.9 HA TYR 83 4.8 HN ASN 89 5.1 QB ALA 91 3.6 HN VAL 94 3.4 HN THR 96 11.1 HN MET 97 4.8 HN HIS+ 98 2.7 HA HIS+ 98 3.3 HN VAL 99 3.3 HN ILE 100 3.8 HG2 PRO 104 2.6 HN LYS+ 113 2.6 HA PRO 116 3.6 HN MET 118 3.2 HN VAL 122 4.2