- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.01 rsupport=1.0 tsupport=1.5 q uality=0.2 violation=0.0 Peak 1 (4.08, 8.13, 131.91 ppm): 6 chemical-shift based assignments, quality = 0.902, support = 3.66, residual support = 16.6: O HA1 GLY 25 - HN GLY 25 16.667% * 98.3213% (0.91 10.0 3.71 16.85) = 98.321% kept HB2 SER 45 - HN GLY 25 16.667% * 1.4705% (0.71 1.0 0.38 0.02) = 1.471% kept HA LYS+ 120 - HN GLY 25 16.667% * 0.0728% (0.67 1.0 0.02 0.02) = 0.073% HA THR 106 - HN GLY 25 16.667% * 0.0728% (0.67 1.0 0.02 0.02) = 0.073% HB THR 106 - HN GLY 25 16.667% * 0.0450% (0.41 1.0 0.02 0.02) = 0.045% HA1 GLY 40 - HN GLY 25 16.667% * 0.0176% (0.16 1.0 0.02 0.02) = 0.018% Peak 2 (3.57, 8.13, 131.91 ppm): 3 chemical-shift based assignments, quality = 0.754, support = 3.56, residual support = 16.8: O HA2 GLY 25 - HN GLY 25 33.333% * 74.1684% (0.91 10.0 3.16 16.85) = 74.168% kept O HA ALA 24 - HN GLY 25 33.333% * 25.8105% (0.32 10.0 4.72 16.68) = 25.811% kept HD3 PRO 17 - HN GLY 25 33.333% * 0.0210% (0.26 1.0 0.02 0.02) = 0.021% Peak 3 (8.13, 8.13, 131.91 ppm): 1 diagonal assignment: HN GLY 25 - HN GLY 25 (0.93) kept Peak 4 (1.94, 8.13, 131.91 ppm): 8 chemical-shift based assignments, quality = 0.462, support = 2.99, residual support = 1.56: HG3 PRO 23 - HN GLY 25 12.500% * 46.0424% (0.29 5.10 2.99) = 46.042% kept HB3 GLU- 19 - HN GLY 25 12.500% * 34.1319% (0.71 1.53 0.44) = 34.132% kept HB2 MET 46 - HN GLY 25 12.500% * 13.4121% (0.56 0.76 0.18) = 13.412% kept HB3 GLN 56 - HN GLY 25 12.500% * 2.1759% (0.29 0.24 0.02) = 2.176% kept HB2 LYS+ 33 - HN GLY 25 12.500% * 2.0583% (0.14 0.46 0.22) = 2.058% kept HB3 GLU- 36 - HN GLY 25 12.500% * 1.5159% (0.29 0.17 0.02) = 1.516% kept HB2 LEU 71 - HN GLY 25 12.500% * 0.5732% (0.91 0.02 0.02) = 0.573% QB GLU- 94 - HN GLY 25 12.500% * 0.0902% (0.14 0.02 0.02) = 0.090% Peak 5 (7.41, 8.13, 131.91 ppm): 4 chemical-shift based assignments, quality = 0.829, support = 6.05, residual support = 27.2: HN MET 26 - HN GLY 25 25.000% * 83.9541% (0.89 7.01 32.33) = 83.954% kept HE21 GLN 49 - HN GLY 25 25.000% * 8.0437% (0.52 1.14 0.15) = 8.044% kept HZ2 TRP 117 - HN GLY 25 25.000% * 5.2737% (0.64 0.62 0.02) = 5.274% kept HN LYS+ 66 - HN GLY 25 25.000% * 2.7285% (0.13 1.62 0.24) = 2.729% kept Peak 6 (0.63, 8.13, 131.91 ppm): 3 chemical-shift based assignments, quality = 0.727, support = 4.97, residual support = 16.4: QB ALA 24 - HN GLY 25 33.333% * 98.1303% (0.74 5.07 16.68) = 98.130% kept QD1 LEU 31 - HN GLY 25 33.333% * 0.9397% (0.29 0.13 0.02) = 0.940% QD1 ILE 48 - HN GLY 25 33.333% * 0.9300% (0.41 0.09 0.02) = 0.930% Peak 7 (2.35, 8.13, 131.91 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 0.804, residual support = 0.804: HG2 GLU- 60 - HN GLY 25 100.000% *100.0000% (0.92 0.80 0.80) = 100.000% kept Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 8 (4.36, 8.13, 131.91 ppm): 8 chemical-shift based assignments, quality = 0.757, support = 3.9, residual support = 3.51: HA VAL 4 - HN GLY 25 12.500% * 39.4734% (0.77 5.67 3.66) = 39.473% kept HB2 SER 67 - HN GLY 25 12.500% * 29.2008% (0.92 3.53 5.08) = 29.201% kept HA ALA 65 - HN GLY 25 12.500% * 17.8121% (0.77 2.56 1.62) = 17.812% kept HA LYS+ 69 - HN GLY 25 12.500% * 4.6255% (0.29 1.80 6.00) = 4.625% kept HA LYS+ 66 - HN GLY 25 12.500% * 4.3288% (0.35 1.38 0.24) = 4.329% kept HA LYS+ 58 - HN GLY 25 12.500% * 3.4191% (0.45 0.84 0.02) = 3.419% kept HA ARG+ 110 - HN GLY 25 12.500% * 1.0656% (0.32 0.37 0.14) = 1.066% kept HA ASN 29 - HN GLY 25 12.500% * 0.0748% (0.41 0.02 0.02) = 0.075% Peak 9 (4.53, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.844, support = 2.0, residual support = 4.08: HA LYS+ 20 - HN GLY 25 10.000% * 48.0623% (0.93 2.15 5.76) = 48.062% kept HA PRO 23 - HN GLY 25 10.000% * 43.6947% (0.83 2.18 2.99) = 43.695% kept HB THR 10 - HN GLY 25 10.000% * 3.3725% (0.38 0.37 0.02) = 3.373% kept HA SER 45 - HN GLY 25 10.000% * 2.5672% (0.92 0.11 0.02) = 2.567% kept HB THR 11 - HN GLY 25 10.000% * 0.9736% (0.35 0.12 0.02) = 0.974% HA PHE 91 - HN GLY 25 10.000% * 0.4438% (0.92 0.02 0.02) = 0.444% HA THR 41 - HN GLY 25 10.000% * 0.3884% (0.80 0.02 0.02) = 0.388% HA TYR 100 - HN GLY 25 10.000% * 0.3076% (0.64 0.02 0.02) = 0.308% HA ASP- 93 - HN GLY 25 10.000% * 0.1116% (0.23 0.02 0.02) = 0.112% HA MET 96 - HN GLY 25 10.000% * 0.0784% (0.16 0.02 0.02) = 0.078% Peak 10 (2.20, 8.13, 131.91 ppm): 13 chemical-shift based assignments, quality = 0.612, support = 3.02, residual support = 9.7: HB2 MET 26 - HN GLY 25 7.692% * 20.0640% (0.60 4.39 32.33) = 20.064% kept HG2 PRO 23 - HN GLY 25 7.692% * 17.3355% (0.64 3.57 2.99) = 17.336% kept HG LEU 68 - HN GLY 25 7.692% * 14.1341% (0.60 3.09 7.08) = 14.134% kept HG2 GLU- 3 - HN GLY 25 7.692% * 12.1974% (0.67 2.38 3.35) = 12.197% kept HG3 GLU- 3 - HN GLY 25 7.692% * 12.1375% (0.67 2.36 3.35) = 12.137% kept HB2 LEU 68 - HN GLY 25 7.692% * 12.1121% (0.49 3.26 7.08) = 12.112% kept HG3 GLU- 19 - HN GLY 25 7.692% * 4.8031% (0.49 1.29 0.44) = 4.803% kept HG3 GLU- 36 - HN GLY 25 7.692% * 4.4148% (0.92 0.63 0.02) = 4.415% kept HG2 GLN 49 - HN GLY 25 7.692% * 2.5818% (0.41 0.81 0.15) = 2.582% kept QG GLU- 89 - HN GLY 25 7.692% * 0.0915% (0.60 0.02 0.02) = 0.091% QG GLU- 101 - HN GLY 25 7.692% * 0.0581% (0.38 0.02 0.02) = 0.058% QG GLU- 98 - HN GLY 25 7.692% * 0.0482% (0.32 0.02 0.02) = 0.048% QG GLU- 94 - HN GLY 25 7.692% * 0.0218% (0.14 0.02 0.02) = 0.022% Peak 11 (7.99, 8.13, 131.91 ppm): 4 chemical-shift based assignments, quality = 0.702, support = 4.32, residual support = 12.0: HN ALA 24 - HN GLY 25 25.000% * 69.8755% (0.67 5.71 16.68) = 69.875% kept HN ALA 65 - HN GLY 25 25.000% * 21.3002% (0.89 1.31 1.62) = 21.300% kept HD21 ASN 12 - HN GLY 25 25.000% * 6.1261% (0.49 0.69 0.02) = 6.126% kept HN LYS+ 109 - HN GLY 25 25.000% * 2.6982% (0.45 0.33 0.02) = 2.698% kept Peak 12 (8.38, 8.13, 131.91 ppm): 6 chemical-shift based assignments, quality = 0.797, support = 2.48, residual support = 2.68: HN VAL 4 - HN GLY 25 16.667% * 67.0917% (0.83 3.26 3.66) = 67.092% kept HN LEU 50 - HN GLY 25 16.667% * 21.6838% (0.92 0.95 0.96) = 21.684% kept HN ARG+ 110 - HN GLY 25 16.667% * 9.3860% (0.41 0.91 0.14) = 9.386% kept HN THR 11 - HN GLY 25 16.667% * 1.3190% (0.13 0.42 0.02) = 1.319% kept HN ASP- 104 - HN GLY 25 16.667% * 0.2598% (0.52 0.02 0.02) = 0.260% HN GLU- 98 - HN GLY 25 16.667% * 0.2598% (0.52 0.02 0.02) = 0.260% Peak 13 (3.89, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.722, support = 1.18, residual support = 2.68: HA LEU 68 - HN GLY 25 10.000% * 26.9660% (0.80 1.57 7.08) = 26.966% kept HA LYS+ 33 - HN GLY 25 10.000% * 20.8134% (0.85 1.14 0.22) = 20.813% kept HA VAL 38 - HN GLY 25 10.000% * 15.5029% (0.80 0.90 0.17) = 15.503% kept HB3 SER 67 - HN GLY 25 10.000% * 13.3763% (0.71 0.88 5.08) = 13.376% kept HB3 SER 27 - HN GLY 25 10.000% * 11.9308% (0.29 1.95 0.17) = 11.931% kept HB3 SER 45 - HN GLY 25 10.000% * 6.6095% (0.80 0.38 0.02) = 6.609% kept HA1 GLY 108 - HN GLY 25 10.000% * 3.4793% (0.64 0.26 0.02) = 3.479% kept HA VAL 39 - HN GLY 25 10.000% * 0.9953% (0.45 0.10 0.02) = 0.995% QB SER 95 - HN GLY 25 10.000% * 0.1633% (0.38 0.02 0.02) = 0.163% HB THR 41 - HN GLY 25 10.000% * 0.1633% (0.38 0.02 0.02) = 0.163% Peak 14 (4.23, 8.13, 131.91 ppm): 10 chemical-shift based assignments, quality = 0.746, support = 3.22, residual support = 12.6: HA GLU- 3 - HN GLY 25 10.000% * 51.8823% (0.92 3.56 3.35) = 51.882% kept HA MET 26 - HN GLY 25 10.000% * 33.4397% (0.56 3.75 32.33) = 33.440% kept HB THR 2 - HN GLY 25 10.000% * 8.6633% (0.45 1.21 0.27) = 8.663% kept HA ALA 116 - HN GLY 25 10.000% * 4.9589% (0.88 0.36 0.02) = 4.959% kept HA GLU- 101 - HN GLY 25 10.000% * 0.2716% (0.85 0.02 0.02) = 0.272% HB THR 85 - HN GLY 25 10.000% * 0.2458% (0.77 0.02 0.02) = 0.246% HA GLU- 94 - HN GLY 25 10.000% * 0.1785% (0.56 0.02 0.02) = 0.178% HA LYS+ 99 - HN GLY 25 10.000% * 0.1432% (0.45 0.02 0.02) = 0.143% HA LYS+ 92 - HN GLY 25 10.000% * 0.1432% (0.45 0.02 0.02) = 0.143% HA LEU 71 - HN GLY 25 10.000% * 0.0734% (0.23 0.02 0.02) = 0.073% Peak 15 (1.79, 8.13, 131.91 ppm): 7 chemical-shift based assignments, quality = 0.768, support = 2.83, residual support = 3.44: QB GLU- 3 - HN GLY 25 14.286% * 45.7974% (0.91 3.51 3.35) = 45.797% kept HD2 LYS+ 20 - HN GLY 25 14.286% * 32.1221% (0.71 3.16 5.76) = 32.122% kept HB3 LYS+ 66 - HN GLY 25 14.286% * 10.0704% (0.74 0.95 0.24) = 10.070% kept HB2 LEU 61 - HN GLY 25 14.286% * 7.8508% (0.52 1.04 0.29) = 7.851% kept HB3 MET 46 - HN GLY 25 14.286% * 2.5482% (0.18 0.97 0.18) = 2.548% kept HB3 LYS+ 58 - HN GLY 25 14.286% * 1.3447% (0.39 0.24 0.02) = 1.345% kept QG2 THR 10 - HN GLY 25 14.286% * 0.2663% (0.22 0.09 0.02) = 0.266% Peak 16 (8.69, 8.69, 131.78 ppm): 1 diagonal assignment: HN ALA 81 - HN ALA 81 (0.79) kept Peak 17 (5.63, 8.69, 131.78 ppm): 1 chemical-shift based assignment, quality = 0.753, support = 6.05, residual support = 46.3: O HA HIS 80 - HN ALA 81 100.000% *100.0000% (0.75 10.0 6.05 46.30) = 100.000% kept Peak 18 (1.08, 8.69, 131.78 ppm): 7 chemical-shift based assignments, quality = 0.666, support = 4.2, residual support = 8.98: O QB ALA 81 - HN ALA 81 14.286% * 81.1379% (0.75 10.0 4.29 8.39) = 81.138% kept QG2 THR 10 - HN ALA 81 14.286% * 8.0584% (0.23 1.0 6.58 20.14) = 8.058% kept QG2 THR 11 - HN ALA 81 14.286% * 4.3808% (0.32 1.0 2.53 11.60) = 4.381% kept HG3 LYS+ 32 - HN ALA 81 14.286% * 3.2362% (0.53 1.0 1.13 0.14) = 3.236% kept HB3 LEU 50 - HN ALA 81 14.286% * 2.3709% (0.26 1.0 1.68 1.84) = 2.371% kept QD2 LEU 71 - HN ALA 81 14.286% * 0.7906% (0.26 1.0 0.56 0.02) = 0.791% HG3 LYS+ 20 - HN ALA 81 14.286% * 0.0253% (0.23 1.0 0.02 0.02) = 0.025% Peak 19 (5.12, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 3.23, residual support = 9.07: HA THR 11 - HN ALA 81 33.333% * 77.6926% (0.94 3.91 11.60) = 77.693% kept HA MET 46 - HN ALA 81 33.333% * 13.8691% (0.82 0.80 0.21) = 13.869% kept HA PHE 51 - HN ALA 81 33.333% * 8.4383% (0.42 0.95 0.40) = 8.438% kept Peak 20 (0.85, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.842, support = 2.55, residual support = 2.62: QD1 ILE 9 - HN ALA 81 9.091% * 24.1232% (0.94 3.08 2.12) = 24.123% kept QG2 ILE 79 - HN ALA 81 9.091% * 21.2606% (0.72 3.56 4.82) = 21.261% kept QG2 ILE 9 - HN ALA 81 9.091% * 20.5706% (0.92 2.68 2.12) = 20.571% kept QG1 VAL 84 - HN ALA 81 9.091% * 15.7886% (0.93 2.04 2.30) = 15.789% kept QG2 VAL 84 - HN ALA 81 9.091% * 8.9418% (0.75 1.43 2.30) = 8.942% kept QD1 LEU 50 - HN ALA 81 9.091% * 3.9225% (0.49 0.95 1.84) = 3.923% kept HG LEU 71 - HN ALA 81 9.091% * 2.1306% (0.57 0.45 0.02) = 2.131% kept QG2 VAL 39 - HN ALA 81 9.091% * 1.6073% (0.91 0.21 0.02) = 1.607% kept QD1 LEU 68 - HN ALA 81 9.091% * 1.4758% (0.84 0.21 0.02) = 1.476% kept QD2 LEU 37 - HN ALA 81 9.091% * 0.1307% (0.79 0.02 0.02) = 0.131% QD1 LEU 7 - HN ALA 81 9.091% * 0.0483% (0.29 0.02 0.02) = 0.048% Peak 21 (5.24, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 3.94, residual support = 7.69: O HA ALA 81 - HN ALA 81 33.333% * 89.1974% (0.89 10.0 4.20 8.39) = 89.197% kept HA TYR 22 - HN ALA 81 33.333% * 5.8871% (0.92 1.0 1.27 1.97) = 5.887% kept HA LEU 50 - HN ALA 81 33.333% * 4.9155% (0.42 1.0 2.33 1.84) = 4.915% kept Peak 22 (9.46, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 6.88, residual support = 20.1: T HN THR 10 - HN ALA 81 50.000% * 99.9765% (0.89 10.00 6.88 20.14) = 99.976% kept HN LYS+ 58 - HN ALA 81 50.000% * 0.0235% (0.21 1.00 0.02 0.13) = 0.024% Peak 23 (0.67, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.571, support = 1.24, residual support = 3.37: QD1 LEU 31 - HN ALA 81 33.333% * 52.0105% (0.72 1.21 2.01) = 52.010% kept QD1 ILE 48 - HN ALA 81 33.333% * 29.2253% (0.57 0.86 3.60) = 29.225% kept QG1 VAL 82 - HN ALA 81 33.333% * 18.7642% (0.16 1.91 6.77) = 18.764% kept Peak 24 (2.60, 8.69, 131.78 ppm): 8 chemical-shift based assignments, quality = 0.879, support = 3.89, residual support = 30.0: HB3 HIS 80 - HN ALA 81 12.500% * 64.6349% (0.89 5.50 46.30) = 64.635% kept HB3 ASP- 75 - HN ALA 81 12.500% * 18.2608% (0.94 1.47 0.52) = 18.261% kept HB3 ASP- 93 - HN ALA 81 12.500% * 5.1636% (0.84 0.46 0.02) = 5.164% kept HB3 TYR 5 - HN ALA 81 12.500% * 4.6602% (0.72 0.49 0.02) = 4.660% kept QE LYS+ 99 - HN ALA 81 12.500% * 3.5482% (0.82 0.33 0.02) = 3.548% kept QB ASN 29 - HN ALA 81 12.500% * 3.4325% (0.79 0.33 0.02) = 3.433% kept HB3 ASP- 6 - HN ALA 81 12.500% * 0.2230% (0.84 0.02 0.02) = 0.223% QG MET 18 - HN ALA 81 12.500% * 0.0768% (0.29 0.02 0.02) = 0.077% Peak 25 (4.51, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.829, support = 1.62, residual support = 7.83: HB THR 11 - HN ALA 81 9.091% * 67.3767% (0.91 2.19 11.60) = 67.377% kept HA PRO 23 - HN ALA 81 9.091% * 15.9016% (0.75 0.62 0.02) = 15.902% kept HA THR 14 - HN ALA 81 9.091% * 7.3113% (0.53 0.40 0.22) = 7.311% kept HA ASP- 93 - HN ALA 81 9.091% * 6.5683% (0.82 0.24 0.02) = 6.568% kept HA SER 45 - HN ALA 81 9.091% * 1.1742% (0.46 0.08 0.02) = 1.174% kept HA MET 96 - HN ALA 81 9.091% * 0.4879% (0.72 0.02 0.02) = 0.488% HA LYS+ 20 - HN ALA 81 9.091% * 0.3359% (0.49 0.02 0.02) = 0.336% HA PHE 91 - HN ALA 81 9.091% * 0.2862% (0.42 0.02 0.02) = 0.286% HA ASP- 90 - HN ALA 81 9.091% * 0.2396% (0.35 0.02 0.02) = 0.240% HA THR 62 - HN ALA 81 9.091% * 0.1592% (0.23 0.02 0.02) = 0.159% HA THR 41 - HN ALA 81 9.091% * 0.1592% (0.23 0.02 0.02) = 0.159% Peak 26 (8.54, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.906, support = 1.04, residual support = 1.89: HN TYR 22 - HN ALA 81 50.000% * 95.9798% (0.94 1.08 1.97) = 95.980% kept HN GLU- 94 - HN ALA 81 50.000% * 4.0202% (0.15 0.29 0.02) = 4.020% kept Peak 27 (9.23, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.859, support = 6.82, residual support = 44.8: T HN HIS 80 - HN ALA 81 33.333% * 96.8240% (0.87 10.00 7.01 46.30) = 96.824% kept HN GLY 76 - HN ALA 81 33.333% * 3.0998% (0.61 1.00 0.91 0.02) = 3.100% kept HN ASP- 6 - HN ALA 81 33.333% * 0.0762% (0.68 1.00 0.02 0.02) = 0.076% Peak 28 (4.83, 8.69, 131.78 ppm): 5 chemical-shift based assignments, quality = 0.648, support = 4.0, residual support = 10.3: HA THR 10 - HN ALA 81 20.000% * 42.8075% (0.65 4.92 20.14) = 42.807% kept HA ASN 12 - HN ALA 81 20.000% * 31.3758% (0.94 2.48 0.80) = 31.376% kept HA ILE 79 - HN ALA 81 20.000% * 21.3087% (0.32 4.93 4.82) = 21.309% kept HA GLN 49 - HN ALA 81 20.000% * 4.4579% (0.21 1.58 8.77) = 4.458% kept HA ASP- 54 - HN ALA 81 20.000% * 0.0502% (0.19 0.02 0.02) = 0.050% Peak 29 (7.00, 8.69, 131.78 ppm): 2 chemical-shift based assignments, quality = 0.788, support = 5.47, residual support = 39.1: HD2 HIS 80 - HN ALA 81 50.000% * 84.2646% (0.84 6.12 46.30) = 84.265% kept QE PHE 51 - HN ALA 81 50.000% * 15.7354% (0.49 1.95 0.40) = 15.735% kept Peak 30 (3.30, 8.69, 131.78 ppm): 3 chemical-shift based assignments, quality = 0.926, support = 5.5, residual support = 44.8: HB2 HIS 80 - HN ALA 81 33.333% * 96.7698% (0.94 5.68 46.30) = 96.770% kept HD2 ARG+ 74 - HN ALA 81 33.333% * 3.0368% (0.61 0.27 0.02) = 3.037% kept QB TYR 77 - HN ALA 81 33.333% * 0.1934% (0.53 0.02 0.02) = 0.193% Peak 31 (7.94, 7.94, 129.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 32 (4.11, 7.94, 129.94 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 37 (7.20, 10.13, 129.71 ppm): 2 chemical-shift based assignments, quality = 0.776, support = 0.999, residual support = 7.0: O HD1 TRP 117 - HE1 TRP 117 50.000% * 99.9072% (0.78 10.0 1.00 7.00) = 99.907% kept QD PHE 91 - HE1 TRP 117 50.000% * 0.0928% (0.36 1.0 0.02 0.02) = 0.093% Peak 38 (7.43, 10.13, 129.71 ppm): 3 chemical-shift based assignments, quality = 0.795, support = 0.996, residual support = 6.98: O HZ2 TRP 117 - HE1 TRP 117 33.333% * 99.6457% (0.80 10.0 1.00 7.00) = 99.646% kept HE21 GLN 49 - HE1 TRP 117 33.333% * 0.2006% (0.80 1.0 0.02 0.02) = 0.201% HN MET 26 - HE1 TRP 117 33.333% * 0.1537% (0.62 1.0 0.02 0.02) = 0.154% Peak 39 (10.09, 10.10, 129.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 40 (7.19, 10.10, 129.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 41 (7.92, 7.92, 128.60 ppm): 1 diagonal assignment: HN LYS+ 120 - HN LYS+ 120 (0.60) kept Peak 42 (4.10, 7.92, 128.60 ppm): 5 chemical-shift based assignments, quality = 0.467, support = 1.26, residual support = 2.67: O HA LYS+ 120 - HN LYS+ 120 20.000% * 75.5391% (0.54 10.0 1.35 3.40) = 75.539% kept O HA LYS+ 119 - HN LYS+ 120 20.000% * 24.2205% (0.24 10.0 1.00 0.42) = 24.220% kept HA THR 106 - HN LYS+ 120 20.000% * 0.1120% (0.54 1.0 0.02 0.02) = 0.112% HA LYS+ 34 - HN LYS+ 120 20.000% * 0.0887% (0.43 1.0 0.02 0.02) = 0.089% HA1 GLY 25 - HN LYS+ 120 20.000% * 0.0398% (0.19 1.0 0.02 0.02) = 0.040% Peak 43 (1.70, 7.92, 128.60 ppm): 9 chemical-shift based assignments, quality = 0.397, support = 1.54, residual support = 3.01: O QB LYS+ 120 - HN LYS+ 120 11.111% * 87.3400% (0.41 10.0 1.59 3.40) = 87.340% kept QB LYS+ 119 - HN LYS+ 120 11.111% * 7.7833% (0.41 1.0 1.41 0.42) = 7.783% kept QG2 THR 10 - HN LYS+ 120 11.111% * 4.1206% (0.28 1.0 1.09 0.21) = 4.121% kept HB3 LYS+ 58 - HN LYS+ 120 11.111% * 0.1537% (0.57 1.0 0.02 0.02) = 0.154% QD LYS+ 109 - HN LYS+ 120 11.111% * 0.1526% (0.56 1.0 0.02 0.02) = 0.153% HB VAL 4 - HN LYS+ 120 11.111% * 0.1476% (0.54 1.0 0.02 0.02) = 0.148% QB LYS+ 92 - HN LYS+ 120 11.111% * 0.1363% (0.50 1.0 0.02 0.02) = 0.136% HG LEU 37 - HN LYS+ 120 11.111% * 0.0895% (0.33 1.0 0.02 0.02) = 0.090% HD2 LYS+ 33 - HN LYS+ 120 11.111% * 0.0763% (0.28 1.0 0.02 0.02) = 0.076% Peak 44 (1.33, 7.92, 128.60 ppm): 11 chemical-shift based assignments, quality = 0.564, support = 1.44, residual support = 2.15: QG LYS+ 120 - HN LYS+ 120 9.091% * 61.0207% (0.60 1.74 3.40) = 61.021% kept QG2 THR 10 - HN LYS+ 120 9.091% * 35.1835% (0.56 1.09 0.21) = 35.183% kept HB3 LEU 35 - HN LYS+ 120 9.091% * 0.7025% (0.60 0.02 0.02) = 0.703% HG3 LYS+ 58 - HN LYS+ 120 9.091% * 0.6886% (0.59 0.02 0.02) = 0.689% HG2 LYS+ 20 - HN LYS+ 120 9.091% * 0.6529% (0.56 0.02 0.02) = 0.653% HB3 LEU 28 - HN LYS+ 120 9.091% * 0.4709% (0.41 0.02 0.02) = 0.471% HB2 LYS+ 20 - HN LYS+ 120 9.091% * 0.4709% (0.41 0.02 0.02) = 0.471% HB3 LYS+ 21 - HN LYS+ 120 9.091% * 0.2483% (0.21 0.02 0.02) = 0.248% QG LYS+ 109 - HN LYS+ 120 9.091% * 0.2247% (0.19 0.02 0.02) = 0.225% HG3 ARG+ 47 - HN LYS+ 120 9.091% * 0.2247% (0.19 0.02 0.02) = 0.225% HB3 LEU 7 - HN LYS+ 120 9.091% * 0.1123% (0.10 0.02 0.02) = 0.112% Peak 45 (4.85, 9.24, 128.32 ppm): 5 chemical-shift based assignments, quality = 0.641, support = 6.02, residual support = 22.9: O HA ILE 79 - HN HIS 80 20.000% * 82.9909% (0.65 10.0 6.66 24.56) = 82.991% kept HA THR 10 - HN HIS 80 20.000% * 13.3553% (0.64 1.0 3.28 16.44) = 13.355% kept HA ASN 12 - HN HIS 80 20.000% * 3.5401% (0.36 1.0 1.56 10.03) = 3.540% kept HA ASP- 54 - HN HIS 80 20.000% * 0.0718% (0.57 1.0 0.02 0.02) = 0.072% HA ASP- 83 - HN HIS 80 20.000% * 0.0419% (0.33 1.0 0.02 0.02) = 0.042% Peak 46 (3.31, 9.24, 128.32 ppm): 4 chemical-shift based assignments, quality = 0.663, support = 6.07, residual support = 90.2: O HB2 HIS 80 - HN HIS 80 25.000% * 98.6893% (0.67 10.0 6.15 91.38) = 98.689% kept HA ARG+ 74 - HN HIS 80 25.000% * 0.6171% (0.10 1.0 0.80 0.10) = 0.617% HD2 ARG+ 74 - HN HIS 80 25.000% * 0.3582% (0.52 1.0 0.09 0.10) = 0.358% QB TYR 77 - HN HIS 80 25.000% * 0.3354% (0.47 1.0 0.10 0.02) = 0.335% Peak 47 (9.23, 9.24, 128.32 ppm): 1 diagonal assignment: HN HIS 80 - HN HIS 80 (0.64) kept Peak 48 (2.60, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.661, support = 5.13, residual support = 81.6: O HB3 HIS 80 - HN HIS 80 12.500% * 89.1417% (0.67 10.0 5.62 91.38) = 89.142% kept HB3 TYR 5 - HN HIS 80 12.500% * 5.8747% (0.59 1.0 1.51 3.18) = 5.875% kept HB3 ASP- 6 - HN HIS 80 12.500% * 2.7010% (0.54 1.0 0.75 0.02) = 2.701% kept HB3 ASP- 75 - HN HIS 80 12.500% * 2.0248% (0.66 1.0 0.46 0.12) = 2.025% kept HB3 ASP- 93 - HN HIS 80 12.500% * 0.0868% (0.65 1.0 0.02 0.02) = 0.087% QE LYS+ 99 - HN HIS 80 12.500% * 0.0687% (0.52 1.0 0.02 0.02) = 0.069% QB ASN 29 - HN HIS 80 12.500% * 0.0653% (0.49 1.0 0.02 0.02) = 0.065% QG MET 18 - HN HIS 80 12.500% * 0.0370% (0.28 1.0 0.02 0.02) = 0.037% Peak 49 (0.72, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.569, support = 3.08, residual support = 11.7: QD1 ILE 79 - HN HIS 80 12.500% * 44.2744% (0.59 4.98 24.56) = 44.274% kept QG2 VAL 4 - HN HIS 80 12.500% * 19.1367% (0.59 2.15 1.71) = 19.137% kept QG1 VAL 4 - HN HIS 80 12.500% * 16.3969% (0.63 1.73 1.71) = 16.397% kept QG2 VAL 73 - HN HIS 80 12.500% * 8.2528% (0.57 0.96 1.34) = 8.253% kept QD1 LEU 57 - HN HIS 80 12.500% * 5.1612% (0.59 0.58 1.76) = 5.161% kept QG1 VAL 82 - HN HIS 80 12.500% * 4.7762% (0.28 1.13 0.02) = 4.776% kept QG2 ILE 48 - HN HIS 80 12.500% * 1.9385% (0.17 0.76 0.02) = 1.939% kept QD2 LEU 35 - HN HIS 80 12.500% * 0.0632% (0.21 0.02 0.02) = 0.063% Peak 50 (6.99, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.574, support = 5.83, residual support = 75.0: HD2 HIS 80 - HN HIS 80 50.000% * 80.0675% (0.64 6.44 91.38) = 80.067% kept QE PHE 51 - HN HIS 80 50.000% * 19.9325% (0.30 3.38 9.29) = 19.933% kept Peak 51 (0.84, 9.24, 128.32 ppm): 11 chemical-shift based assignments, quality = 0.624, support = 3.39, residual support = 12.2: QG2 ILE 79 - HN HIS 80 9.091% * 46.4186% (0.67 5.49 24.56) = 46.419% kept QG2 VAL 84 - HN HIS 80 9.091% * 14.6681% (0.68 1.72 1.84) = 14.668% kept QD1 ILE 9 - HN HIS 80 9.091% * 12.5457% (0.57 1.76 0.89) = 12.546% kept QG2 ILE 9 - HN HIS 80 9.091% * 12.0046% (0.63 1.52 0.89) = 12.005% kept QG1 VAL 84 - HN HIS 80 9.091% * 10.1674% (0.61 1.33 1.84) = 10.167% kept QD1 LEU 50 - HN HIS 80 9.091% * 3.2225% (0.15 1.70 2.24) = 3.223% kept QD1 LEU 68 - HN HIS 80 9.091% * 0.5285% (0.38 0.11 0.02) = 0.529% QG2 VAL 39 - HN HIS 80 9.091% * 0.1614% (0.64 0.02 0.02) = 0.161% HG LEU 71 - HN HIS 80 9.091% * 0.1575% (0.63 0.02 0.02) = 0.158% QD2 LEU 37 - HN HIS 80 9.091% * 0.0831% (0.33 0.02 0.02) = 0.083% QD2 LEU 61 - HN HIS 80 9.091% * 0.0426% (0.17 0.02 0.02) = 0.043% Peak 52 (5.23, 9.24, 128.32 ppm): 3 chemical-shift based assignments, quality = 0.567, support = 2.39, residual support = 30.0: HA ALA 81 - HN HIS 80 33.333% * 63.0471% (0.54 3.10 46.30) = 63.047% kept HA LEU 50 - HN HIS 80 33.333% * 31.7800% (0.65 1.30 2.24) = 31.780% kept HA TYR 22 - HN HIS 80 33.333% * 5.1729% (0.33 0.42 1.61) = 5.173% kept Peak 54 (9.41, 9.24, 128.32 ppm): 1 chemical-shift based assignment, quality = 0.188, support = 7.03, residual support = 61.8: T HN GLN 49 - HN HIS 80 100.000% *100.0000% (0.19 10.00 7.03 61.80) = 100.000% kept Peak 55 (6.71, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.622, support = 2.09, residual support = 6.94: QD PHE 51 - HN HIS 80 50.000% * 61.4935% (0.59 2.53 9.29) = 61.494% kept QD TYR 5 - HN HIS 80 50.000% * 38.5065% (0.68 1.38 3.18) = 38.506% kept Peak 56 (8.69, 9.24, 128.32 ppm): 2 chemical-shift based assignments, quality = 0.617, support = 6.45, residual support = 40.3: T HN ALA 81 - HN HIS 80 50.000% * 86.7951% (0.61 10.00 7.01 46.30) = 86.795% kept HN SER 67 - HN HIS 80 50.000% * 13.2049% (0.68 1.00 2.73 0.58) = 13.205% kept Peak 57 (5.63, 9.24, 128.32 ppm): 1 chemical-shift based assignment, quality = 0.608, support = 5.89, residual support = 91.4: O HA HIS 80 - HN HIS 80 100.000% *100.0000% (0.61 10.0 5.89 91.38) = 100.000% kept Peak 58 (1.27, 9.24, 128.32 ppm): 11 chemical-shift based assignments, quality = 0.573, support = 4.31, residual support = 15.9: HG13 ILE 79 - HN HIS 80 9.091% * 48.6961% (0.63 6.26 24.56) = 48.696% kept QG2 THR 10 - HN HIS 80 9.091% * 21.4164% (0.50 3.44 16.44) = 21.416% kept HG LEU 50 - HN HIS 80 9.091% * 18.0857% (0.59 2.47 2.24) = 18.086% kept HG LEU 31 - HN HIS 80 9.091% * 5.5980% (0.47 0.97 0.21) = 5.598% kept QG LYS+ 99 - HN HIS 80 9.091% * 2.4683% (0.63 0.32 0.02) = 2.468% kept HB3 LEU 31 - HN HIS 80 9.091% * 2.3608% (0.41 0.46 0.21) = 2.361% kept QG LYS+ 21 - HN HIS 80 9.091% * 1.1116% (0.30 0.29 0.02) = 1.112% kept QB ALA 116 - HN HIS 80 9.091% * 0.1627% (0.65 0.02 0.02) = 0.163% HB3 LEU 61 - HN HIS 80 9.091% * 0.0375% (0.15 0.02 0.02) = 0.038% QG LYS+ 92 - HN HIS 80 9.091% * 0.0334% (0.13 0.02 0.02) = 0.033% HG12 ILE 48 - HN HIS 80 9.091% * 0.0295% (0.12 0.02 0.02) = 0.030% Peak 59 (2.26, 9.24, 128.32 ppm): 6 chemical-shift based assignments, quality = 0.613, support = 4.07, residual support = 35.7: HB2 GLN 49 - HN HIS 80 16.667% * 56.7190% (0.65 5.66 61.80) = 56.719% kept HB VAL 84 - HN HIS 80 16.667% * 23.3461% (0.61 2.51 1.84) = 23.346% kept HB3 TYR 22 - HN HIS 80 16.667% * 14.6720% (0.57 1.69 1.61) = 14.672% kept HG2 GLU- 19 - HN HIS 80 16.667% * 2.9693% (0.36 0.54 0.02) = 2.969% kept HG2 MET 46 - HN HIS 80 16.667% * 2.2419% (0.28 0.53 0.02) = 2.242% kept QG GLU- 94 - HN HIS 80 16.667% * 0.0518% (0.17 0.02 0.02) = 0.052% Peak 60 (5.53, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.799, support = 3.08, residual support = 14.1: HA ILE 9 - HN ILE 79 100.000% *100.0000% (0.80 3.08 14.10) = 100.000% kept Peak 61 (1.78, 9.19, 127.38 ppm): 11 chemical-shift based assignments, quality = 0.424, support = 3.68, residual support = 29.9: QB ARG+ 78 - HN ILE 79 9.091% * 35.3079% (0.30 5.45 60.14) = 35.308% kept QG2 THR 10 - HN ILE 79 9.091% * 27.4974% (0.24 5.48 31.26) = 27.497% kept HB3 LYS+ 66 - HN ILE 79 9.091% * 14.3548% (0.84 0.80 0.47) = 14.355% kept HB3 LYS+ 58 - HN ILE 79 9.091% * 8.5970% (0.45 0.90 0.02) = 8.597% kept HD2 LYS+ 20 - HN ILE 79 9.091% * 8.2366% (0.86 0.45 0.33) = 8.237% kept QB GLU- 3 - HN ILE 79 9.091% * 2.3063% (0.65 0.17 0.02) = 2.306% kept HB3 LEU 71 - HN ILE 79 9.091% * 2.0335% (0.16 0.61 0.29) = 2.034% kept QD1 LEU 71 - HN ILE 79 9.091% * 1.0861% (0.37 0.14 0.29) = 1.086% kept HB2 LEU 61 - HN ILE 79 9.091% * 0.3792% (0.89 0.02 0.02) = 0.379% QB LYS+ 109 - HN ILE 79 9.091% * 0.1426% (0.33 0.02 0.02) = 0.143% HD2 LYS+ 34 - HN ILE 79 9.091% * 0.0586% (0.14 0.02 0.02) = 0.059% Peak 62 (1.46, 9.19, 127.38 ppm): 6 chemical-shift based assignments, quality = 0.747, support = 5.61, residual support = 62.5: HG12 ILE 79 - HN ILE 79 16.667% * 34.4353% (0.82 6.63 111.77) = 34.435% kept QG2 THR 10 - HN ILE 79 16.667% * 30.6413% (0.88 5.48 31.26) = 30.641% kept HG2 ARG+ 78 - HN ILE 79 16.667% * 21.1141% (0.61 5.46 60.14) = 21.114% kept HG13 ILE 9 - HN ILE 79 16.667% * 12.5015% (0.50 3.92 14.10) = 12.501% kept HB3 LYS+ 58 - HN ILE 79 16.667% * 0.8897% (0.16 0.90 0.02) = 0.890% HB2 LYS+ 21 - HN ILE 79 16.667% * 0.4182% (0.37 0.18 0.02) = 0.418% Peak 63 (5.69, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 6.37, residual support = 60.1: O HA ARG+ 78 - HN ILE 79 100.000% *100.0000% (0.82 10.0 6.37 60.14) = 100.000% kept Peak 64 (9.18, 9.19, 127.38 ppm): 1 diagonal assignment: HN ILE 79 - HN ILE 79 (0.80) kept Peak 65 (0.84, 9.19, 127.38 ppm): 12 chemical-shift based assignments, quality = 0.813, support = 4.55, residual support = 53.5: QG2 ILE 79 - HN ILE 79 8.333% * 42.1890% (0.82 6.78 111.77) = 42.189% kept QG2 ILE 9 - HN ILE 79 8.333% * 25.3708% (0.88 3.80 14.10) = 25.371% kept QD1 ILE 9 - HN ILE 79 8.333% * 19.7409% (0.84 3.09 14.10) = 19.741% kept HG LEU 71 - HN ILE 79 8.333% * 6.1079% (0.71 1.13 0.29) = 6.108% kept QG2 VAL 39 - HN ILE 79 8.333% * 3.3402% (0.89 0.50 0.02) = 3.340% kept QD2 LEU 61 - HN ILE 79 8.333% * 1.6963% (0.14 1.63 0.02) = 1.696% kept QD1 LEU 50 - HN ILE 79 8.333% * 0.6399% (0.30 0.28 0.24) = 0.640% QG1 VAL 84 - HN ILE 79 8.333% * 0.5786% (0.87 0.09 0.02) = 0.579% QG2 VAL 84 - HN ILE 79 8.333% * 0.1276% (0.84 0.02 0.02) = 0.128% QD1 LEU 68 - HN ILE 79 8.333% * 0.0979% (0.65 0.02 0.02) = 0.098% QD2 LEU 37 - HN ILE 79 8.333% * 0.0872% (0.58 0.02 0.02) = 0.087% QD1 LEU 7 - HN ILE 79 8.333% * 0.0236% (0.16 0.02 0.16) = 0.024% Peak 66 (2.02, 9.19, 127.38 ppm): 14 chemical-shift based assignments, quality = 0.843, support = 6.53, residual support = 103.0: O HB ILE 79 - HN ILE 79 7.143% * 91.1790% (0.89 10.0 6.81 111.77) = 91.179% kept HB ILE 9 - HN ILE 79 7.143% * 8.0928% (0.40 1.0 3.95 14.10) = 8.093% kept QB LYS+ 99 - HN ILE 79 7.143% * 0.0912% (0.89 1.0 0.02 0.02) = 0.091% HB VAL 114 - HN ILE 79 7.143% * 0.0896% (0.87 1.0 0.02 0.02) = 0.090% QB MET 18 - HN ILE 79 7.143% * 0.0864% (0.84 1.0 0.02 0.14) = 0.086% HG3 GLU- 60 - HN ILE 79 7.143% * 0.0793% (0.77 1.0 0.02 0.02) = 0.079% HB VAL 97 - HN ILE 79 7.143% * 0.0763% (0.74 1.0 0.02 0.02) = 0.076% QG MET 96 - HN ILE 79 7.143% * 0.0698% (0.68 1.0 0.02 0.02) = 0.070% HG3 MET 46 - HN ILE 79 7.143% * 0.0628% (0.61 1.0 0.02 1.75) = 0.063% HB3 LYS+ 34 - HN ILE 79 7.143% * 0.0554% (0.54 1.0 0.02 0.02) = 0.055% HG3 GLN 49 - HN ILE 79 7.143% * 0.0517% (0.50 1.0 0.02 1.56) = 0.052% QG MET 102 - HN ILE 79 7.143% * 0.0312% (0.30 1.0 0.02 0.02) = 0.031% HB2 GLU- 19 - HN ILE 79 7.143% * 0.0203% (0.20 1.0 0.02 0.02) = 0.020% HB3 MET 26 - HN ILE 79 7.143% * 0.0141% (0.14 1.0 0.02 0.02) = 0.014% Peak 67 (1.29, 9.19, 127.38 ppm): 10 chemical-shift based assignments, quality = 0.676, support = 5.56, residual support = 67.8: HG13 ILE 79 - HN ILE 79 10.000% * 48.2063% (0.65 6.42 111.77) = 48.206% kept QG2 THR 10 - HN ILE 79 10.000% * 44.6554% (0.70 5.48 31.26) = 44.655% kept HB3 LEU 31 - HN ILE 79 10.000% * 3.9259% (0.87 0.39 0.02) = 3.926% kept QG LYS+ 21 - HN ILE 79 10.000% * 1.8015% (0.89 0.17 0.02) = 1.802% kept HB3 LYS+ 21 - HN ILE 79 10.000% * 0.7423% (0.37 0.17 0.02) = 0.742% QG LYS+ 92 - HN ILE 79 10.000% * 0.1728% (0.74 0.02 0.02) = 0.173% HG12 ILE 48 - HN ILE 79 10.000% * 0.1657% (0.71 0.02 0.02) = 0.166% QG LYS+ 99 - HN ILE 79 10.000% * 0.1502% (0.65 0.02 0.02) = 0.150% QB ALA 116 - HN ILE 79 10.000% * 0.1338% (0.58 0.02 0.02) = 0.134% HG LEU 50 - HN ILE 79 10.000% * 0.0461% (0.20 0.02 0.24) = 0.046% Peak 68 (1.13, 9.19, 127.38 ppm): 9 chemical-shift based assignments, quality = 0.674, support = 4.18, residual support = 39.3: HG3 ARG+ 78 - HN ILE 79 11.111% * 54.2691% (0.86 5.06 60.14) = 54.269% kept QG2 THR 10 - HN ILE 79 11.111% * 20.6776% (0.30 5.48 31.26) = 20.678% kept HB3 LYS+ 20 - HN ILE 79 11.111% * 12.5359% (0.86 1.17 0.33) = 12.536% kept HG3 LYS+ 20 - HN ILE 79 11.111% * 6.5694% (0.37 1.44 0.33) = 6.569% kept QG2 THR 11 - HN ILE 79 11.111% * 4.0388% (0.28 1.18 2.16) = 4.039% kept HG3 LYS+ 32 - HN ILE 79 11.111% * 1.2509% (0.14 0.73 0.02) = 1.251% kept QG2 THR 2 - HN ILE 79 11.111% * 0.2222% (0.89 0.02 0.10) = 0.222% QG2 THR 14 - HN ILE 79 11.111% * 0.2217% (0.89 0.02 0.02) = 0.222% HB3 LEU 68 - HN ILE 79 11.111% * 0.2144% (0.86 0.02 0.02) = 0.214% Peak 69 (8.11, 9.19, 127.38 ppm): 7 chemical-shift based assignments, quality = 0.675, support = 2.42, residual support = 3.23: T HN GLU- 8 - HN ILE 79 14.286% * 59.6780% (0.68 10.00 3.27 5.25) = 59.678% kept T HN LEU 71 - HN ILE 79 14.286% * 30.3295% (0.61 10.00 1.13 0.29) = 30.329% kept HN THR 2 - HN ILE 79 14.286% * 5.9641% (0.89 1.00 1.53 0.10) = 5.964% kept HN LYS+ 119 - HN ILE 79 14.286% * 3.4252% (0.87 1.00 0.89 0.02) = 3.425% kept HN GLY 25 - HN ILE 79 14.286% * 0.5177% (0.37 1.00 0.32 0.02) = 0.518% HN THR 106 - HN ILE 79 14.286% * 0.0700% (0.80 1.00 0.02 0.02) = 0.070% HN ASP- 54 - HN ILE 79 14.286% * 0.0155% (0.18 1.00 0.02 0.02) = 0.015% Peak 70 (0.71, 9.19, 127.38 ppm): 7 chemical-shift based assignments, quality = 0.878, support = 3.96, residual support = 64.3: QD1 ILE 79 - HN ILE 79 14.286% * 56.6735% (0.88 5.96 111.77) = 56.673% kept QG2 VAL 73 - HN ILE 79 14.286% * 16.6097% (0.87 1.77 4.94) = 16.610% kept QG2 VAL 4 - HN ILE 79 14.286% * 13.1151% (0.88 1.38 0.59) = 13.115% kept QG1 VAL 4 - HN ILE 79 14.286% * 9.6931% (0.89 1.01 0.59) = 9.693% kept QD1 LEU 57 - HN ILE 79 14.286% * 3.3645% (0.88 0.35 0.02) = 3.364% kept QG1 VAL 82 - HN ILE 79 14.286% * 0.5145% (0.58 0.08 0.02) = 0.515% QD2 LEU 35 - HN ILE 79 14.286% * 0.0296% (0.14 0.02 0.02) = 0.030% Peak 71 (4.85, 9.19, 127.38 ppm): 5 chemical-shift based assignments, quality = 0.85, support = 6.04, residual support = 98.3: O HA ILE 79 - HN ILE 79 20.000% * 83.9758% (0.86 10.0 6.61 111.77) = 83.976% kept HA THR 10 - HN ILE 79 20.000% * 14.0481% (0.84 1.0 3.41 31.26) = 14.048% kept HA ASN 12 - HN ILE 79 20.000% * 1.8610% (0.47 1.0 0.81 0.11) = 1.861% kept HA ASP- 54 - HN ILE 79 20.000% * 0.0727% (0.74 1.0 0.02 0.02) = 0.073% HA ASP- 83 - HN ILE 79 20.000% * 0.0424% (0.43 1.0 0.02 0.02) = 0.042% Peak 72 (9.45, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.612, support = 7.48, residual support = 31.3: T HN THR 10 - HN ILE 79 100.000% *100.0000% (0.61 10.00 7.48 31.26) = 100.000% kept Peak 73 (1.89, 9.19, 127.38 ppm): 11 chemical-shift based assignments, quality = 0.478, support = 0.0981, residual support = 0.166: HB2 LYS+ 66 - HN ILE 79 9.091% * 32.7312% (0.43 0.14 0.47) = 32.731% kept HB2 LYS+ 58 - HN ILE 79 9.091% * 16.6803% (0.12 0.25 0.02) = 16.680% kept QB GLU- 101 - HN ILE 79 9.091% * 9.3362% (0.86 0.02 0.02) = 9.336% kept QB GLU- 89 - HN ILE 79 9.091% * 8.3916% (0.77 0.02 0.02) = 8.392% kept HB VAL 39 - HN ILE 79 9.091% * 7.7464% (0.71 0.02 0.02) = 7.746% kept HB3 LYS+ 33 - HN ILE 79 9.091% * 7.0249% (0.65 0.02 0.02) = 7.025% kept QB GLU- 98 - HN ILE 79 9.091% * 6.2583% (0.58 0.02 0.02) = 6.258% kept QB GLU- 94 - HN ILE 79 9.091% * 3.6308% (0.33 0.02 0.02) = 3.631% kept HB2 LYS+ 69 - HN ILE 79 9.091% * 3.2999% (0.30 0.02 0.02) = 3.300% kept QB GLU- 60 - HN ILE 79 9.091% * 2.9859% (0.28 0.02 0.02) = 2.986% kept HB3 GLN 56 - HN ILE 79 9.091% * 1.9145% (0.18 0.02 0.02) = 1.915% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 74 (5.12, 9.19, 127.38 ppm): 3 chemical-shift based assignments, quality = 0.809, support = 1.23, residual support = 1.9: HA THR 11 - HN ILE 79 33.333% * 77.4605% (0.89 1.46 2.16) = 77.461% kept HA PHE 51 - HN ILE 79 33.333% * 15.5175% (0.43 0.60 0.67) = 15.518% kept HA MET 46 - HN ILE 79 33.333% * 7.0219% (0.74 0.16 1.75) = 7.022% kept Peak 75 (7.66, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 76 (7.57, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 77 (7.55, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 78 (4.65, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 79 (1.21, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 80 (3.23, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 81 (7.99, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 82 (7.49, 7.66, 127.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 83 (5.10, 9.06, 127.03 ppm): 2 chemical-shift based assignments, quality = 0.365, support = 6.59, residual support = 70.7: O HA MET 46 - HN ARG+ 47 50.000% * 99.9491% (0.37 10.0 6.59 70.70) = 99.949% kept HA THR 11 - HN ARG+ 47 50.000% * 0.0509% (0.19 1.0 0.02 0.57) = 0.051% Peak 84 (9.06, 9.06, 127.03 ppm): 1 diagonal assignment: HN ARG+ 47 - HN ARG+ 47 (0.58) kept Peak 85 (1.65, 9.06, 127.03 ppm): 13 chemical-shift based assignments, quality = 0.477, support = 5.99, residual support = 154.2: O HB2 ARG+ 47 - HN ARG+ 47 7.692% * 91.4202% (0.48 10.0 6.47 168.43) = 91.420% kept QG2 THR 10 - HN ARG+ 47 7.692% * 4.3287% (0.36 1.0 1.26 2.79) = 4.329% kept HB3 LYS+ 58 - HN ARG+ 47 7.692% * 3.4047% (0.60 1.0 0.60 1.84) = 3.405% kept QD LYS+ 119 - HN ARG+ 47 7.692% * 0.1132% (0.60 1.0 0.02 0.02) = 0.113% HB2 LEU 7 - HN ARG+ 47 7.692% * 0.1080% (0.57 1.0 0.02 0.02) = 0.108% QD LYS+ 120 - HN ARG+ 47 7.692% * 0.1080% (0.57 1.0 0.02 0.02) = 0.108% QD LYS+ 92 - HN ARG+ 47 7.692% * 0.1054% (0.56 1.0 0.02 0.02) = 0.105% HG LEU 7 - HN ARG+ 47 7.692% * 0.0914% (0.48 1.0 0.02 0.02) = 0.091% QB LYS+ 118 - HN ARG+ 47 7.692% * 0.0829% (0.44 1.0 0.02 0.02) = 0.083% QD LYS+ 99 - HN ARG+ 47 7.692% * 0.0692% (0.37 1.0 0.02 0.02) = 0.069% HG2 LYS+ 34 - HN ARG+ 47 7.692% * 0.0692% (0.37 1.0 0.02 0.02) = 0.069% HD3 LYS+ 34 - HN ARG+ 47 7.692% * 0.0601% (0.32 1.0 0.02 0.02) = 0.060% HB VAL 73 - HN ARG+ 47 7.692% * 0.0389% (0.21 1.0 0.02 0.02) = 0.039% Peak 86 (1.53, 9.06, 127.03 ppm): 9 chemical-shift based assignments, quality = 0.44, support = 0.945, residual support = 1.5: QG2 THR 10 - HN ARG+ 47 11.111% * 41.2586% (0.54 1.26 2.79) = 41.259% kept QD LYS+ 21 - HN ARG+ 47 11.111% * 25.2674% (0.50 0.83 0.20) = 25.267% kept HD3 LYS+ 20 - HN ARG+ 47 11.111% * 10.5804% (0.37 0.48 0.02) = 10.580% kept HB3 LYS+ 58 - HN ARG+ 47 11.111% * 10.5571% (0.29 0.60 1.84) = 10.557% kept HG12 ILE 9 - HN ARG+ 47 11.111% * 8.3873% (0.12 1.17 1.17) = 8.387% kept QD LYS+ 32 - HN ARG+ 47 11.111% * 2.4306% (0.37 0.11 0.02) = 2.431% kept QD LYS+ 118 - HN ARG+ 47 11.111% * 0.7246% (0.60 0.02 0.02) = 0.725% HG LEU 61 - HN ARG+ 47 11.111% * 0.4405% (0.37 0.02 0.28) = 0.440% HB3 LYS+ 69 - HN ARG+ 47 11.111% * 0.3535% (0.29 0.02 0.02) = 0.354% Peak 87 (8.62, 9.06, 127.03 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 6.43, residual support = 18.3: T HN VAL 82 - HN ARG+ 47 20.000% * 85.0559% (0.58 10.00 7.26 21.51) = 85.056% kept HN LEU 61 - HN ARG+ 47 20.000% * 7.7642% (0.58 1.00 1.83 0.28) = 7.764% kept HN LEU 57 - HN ARG+ 47 20.000% * 5.9512% (0.44 1.00 1.86 0.21) = 5.951% kept HN GLU- 19 - HN ARG+ 47 20.000% * 0.8693% (0.12 1.00 1.00 0.02) = 0.869% HN MET 1 - HN ARG+ 47 20.000% * 0.3593% (0.59 1.00 0.08 0.02) = 0.359% Peak 88 (1.84, 9.06, 127.03 ppm): 11 chemical-shift based assignments, quality = 0.332, support = 4.35, residual support = 42.0: HB3 MET 46 - HN ARG+ 47 9.091% * 53.5264% (0.27 7.15 70.70) = 53.526% kept HB VAL 82 - HN ARG+ 47 9.091% * 18.5286% (0.37 1.83 21.51) = 18.529% kept HB2 LEU 50 - HN ARG+ 47 9.091% * 12.9433% (0.60 0.77 0.33) = 12.943% kept HG2 LYS+ 32 - HN ARG+ 47 9.091% * 4.7639% (0.59 0.29 0.02) = 4.764% kept QG2 THR 10 - HN ARG+ 47 9.091% * 3.3077% (0.09 1.26 2.79) = 3.308% kept HB2 LYS+ 58 - HN ARG+ 47 9.091% * 2.3041% (0.15 0.55 1.84) = 2.304% kept HB3 LYS+ 58 - HN ARG+ 47 9.091% * 2.1271% (0.13 0.60 1.84) = 2.127% kept QB LYS+ 32 - HN ARG+ 47 9.091% * 1.1184% (0.37 0.11 0.02) = 1.118% kept HG LEU 35 - HN ARG+ 47 9.091% * 0.9753% (0.39 0.09 0.02) = 0.975% HB2 LEU 35 - HN ARG+ 47 9.091% * 0.2162% (0.39 0.02 0.02) = 0.216% HG3 PRO 17 - HN ARG+ 47 9.091% * 0.1892% (0.34 0.02 0.02) = 0.189% Peak 89 (2.00, 9.06, 127.03 ppm): 12 chemical-shift based assignments, quality = 0.503, support = 4.87, residual support = 52.0: HG3 MET 46 - HN ARG+ 47 8.333% * 73.2071% (0.50 6.37 70.70) = 73.207% kept HB ILE 9 - HN ARG+ 47 8.333% * 12.5112% (0.59 0.93 1.17) = 12.511% kept HB2 GLU- 19 - HN ARG+ 47 8.333% * 9.4394% (0.58 0.71 0.02) = 9.439% kept HB ILE 79 - HN ARG+ 47 8.333% * 2.5463% (0.19 0.60 2.44) = 2.546% kept QB MET 18 - HN ARG+ 47 8.333% * 1.0726% (0.12 0.39 0.02) = 1.073% kept QG MET 102 - HN ARG+ 47 8.333% * 0.2751% (0.60 0.02 0.02) = 0.275% HB3 MET 26 - HN ARG+ 47 8.333% * 0.2467% (0.54 0.02 0.02) = 0.247% HB3 LYS+ 34 - HN ARG+ 47 8.333% * 0.2467% (0.54 0.02 0.02) = 0.247% HG3 GLU- 60 - HN ARG+ 47 8.333% * 0.1780% (0.39 0.02 0.02) = 0.178% HG2 PRO 17 - HN ARG+ 47 8.333% * 0.1233% (0.27 0.02 0.02) = 0.123% QB LYS+ 99 - HN ARG+ 47 8.333% * 0.0849% (0.19 0.02 0.02) = 0.085% HB VAL 114 - HN ARG+ 47 8.333% * 0.0686% (0.15 0.02 0.02) = 0.069% Peak 90 (0.85, 9.06, 127.03 ppm): 11 chemical-shift based assignments, quality = 0.464, support = 3.83, residual support = 5.82: QG1 VAL 84 - HN ARG+ 47 9.091% * 20.5321% (0.56 4.34 8.63) = 20.532% kept QG2 VAL 84 - HN ARG+ 47 9.091% * 16.2514% (0.39 4.90 8.63) = 16.251% kept QG2 ILE 9 - HN ARG+ 47 9.091% * 15.6814% (0.54 3.41 1.17) = 15.681% kept QD1 ILE 9 - HN ARG+ 47 9.091% * 12.9678% (0.58 2.62 1.17) = 12.968% kept HG LEU 71 - HN ARG+ 47 9.091% * 12.4138% (0.27 5.40 15.99) = 12.414% kept QG2 ILE 79 - HN ARG+ 47 9.091% * 11.9515% (0.37 3.84 2.44) = 11.952% kept QG2 VAL 39 - HN ARG+ 47 9.091% * 7.3182% (0.52 1.65 0.37) = 7.318% kept QD1 LEU 50 - HN ARG+ 47 9.091% * 2.6403% (0.41 0.75 0.33) = 2.640% kept QD1 LEU 68 - HN ARG+ 47 9.091% * 0.1005% (0.59 0.02 0.02) = 0.100% QD2 LEU 37 - HN ARG+ 47 9.091% * 0.0970% (0.57 0.02 0.02) = 0.097% QD1 LEU 7 - HN ARG+ 47 9.091% * 0.0460% (0.27 0.02 0.02) = 0.046% Peak 91 (0.68, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.35, support = 3.48, residual support = 16.9: QG1 VAL 82 - HN ARG+ 47 14.286% * 76.8003% (0.41 3.88 21.51) = 76.800% kept QD1 LEU 31 - HN ARG+ 47 14.286% * 17.6559% (0.13 2.75 2.08) = 17.656% kept QG2 VAL 73 - HN ARG+ 47 14.286% * 1.9895% (0.17 0.25 0.02) = 1.989% kept QD1 ILE 79 - HN ARG+ 47 14.286% * 1.9003% (0.15 0.26 2.44) = 1.900% kept QD1 LEU 57 - HN ARG+ 47 14.286% * 1.3960% (0.15 0.19 0.21) = 1.396% kept QG2 VAL 4 - HN ARG+ 47 14.286% * 0.1438% (0.15 0.02 0.02) = 0.144% QG1 VAL 4 - HN ARG+ 47 14.286% * 0.1142% (0.12 0.02 0.02) = 0.114% Peak 92 (2.24, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.535, support = 5.81, residual support = 59.5: HG2 MET 46 - HN ARG+ 47 14.286% * 83.3405% (0.60 6.77 70.70) = 83.340% kept HG2 GLN 49 - HN ARG+ 47 14.286% * 5.8809% (0.34 0.84 2.98) = 5.881% kept HB VAL 84 - HN ARG+ 47 14.286% * 4.1232% (0.13 1.50 8.63) = 4.123% kept HB3 TYR 22 - HN ARG+ 47 14.286% * 2.9268% (0.11 1.36 0.02) = 2.927% kept HG2 PRO 23 - HN ARG+ 47 14.286% * 2.5985% (0.21 0.62 0.02) = 2.599% kept HB2 GLN 49 - HN ARG+ 47 14.286% * 0.9025% (0.19 0.24 2.98) = 0.902% QG GLU- 94 - HN ARG+ 47 14.286% * 0.2276% (0.56 0.02 0.02) = 0.228% Peak 93 (4.66, 9.06, 127.03 ppm): 7 chemical-shift based assignments, quality = 0.549, support = 7.36, residual support = 165.2: O HA ARG+ 47 - HN ARG+ 47 14.286% * 98.0856% (0.56 10.0 7.50 168.43) = 98.086% kept HA PRO 17 - HN ARG+ 47 14.286% * 1.1893% (0.34 1.0 0.40 0.02) = 1.189% kept HA ASP- 15 - HN ARG+ 47 14.286% * 0.4542% (0.25 1.0 0.21 0.10) = 0.454% HA SER 67 - HN ARG+ 47 14.286% * 0.1063% (0.60 1.0 0.02 0.02) = 0.106% HA LEU 61 - HN ARG+ 47 14.286% * 0.1063% (0.60 1.0 0.02 0.28) = 0.106% HA MET 18 - HN ARG+ 47 14.286% * 0.0399% (0.23 1.0 0.02 0.02) = 0.040% HA SER 27 - HN ARG+ 47 14.286% * 0.0186% (0.11 1.0 0.02 0.02) = 0.019% Peak 94 (4.86, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.466, support = 1.46, residual support = 1.69: HA ASP- 83 - HN ARG+ 47 25.000% * 51.4794% (0.59 1.51 0.84) = 51.479% kept HA THR 10 - HN ARG+ 47 25.000% * 27.1598% (0.25 1.90 2.79) = 27.160% kept HA ILE 79 - HN ARG+ 47 25.000% * 20.7198% (0.46 0.78 2.44) = 20.720% kept HA ASP- 54 - HN ARG+ 47 25.000% * 0.6409% (0.56 0.02 0.02) = 0.641% Peak 95 (5.26, 9.06, 127.03 ppm): 2 chemical-shift based assignments, quality = 0.331, support = 1.94, residual support = 3.34: HA ALA 81 - HN ARG+ 47 50.000% * 80.1302% (0.29 2.34 4.16) = 80.130% kept HA TYR 22 - HN ARG+ 47 50.000% * 19.8698% (0.48 0.35 0.02) = 19.870% kept Peak 96 (1.35, 9.06, 127.03 ppm): 11 chemical-shift based assignments, quality = 0.544, support = 5.79, residual support = 127.3: HG3 ARG+ 47 - HN ARG+ 47 9.091% * 75.3449% (0.57 7.37 168.43) = 75.345% kept QG2 THR 10 - HN ARG+ 47 9.091% * 12.5258% (0.55 1.26 2.79) = 12.526% kept HB2 LYS+ 20 - HN ARG+ 47 9.091% * 6.3581% (0.58 0.61 0.02) = 6.358% kept HG3 LYS+ 58 - HN ARG+ 47 9.091% * 2.8413% (0.19 0.85 1.84) = 2.841% kept HG2 LYS+ 20 - HN ARG+ 47 9.091% * 2.0059% (0.15 0.74 0.02) = 2.006% kept HB3 LEU 28 - HN ARG+ 47 9.091% * 0.2085% (0.58 0.02 1.75) = 0.208% QG LYS+ 109 - HN ARG+ 47 9.091% * 0.2043% (0.57 0.02 0.02) = 0.204% HB3 LEU 7 - HN ARG+ 47 9.091% * 0.1651% (0.46 0.02 0.02) = 0.165% HB3 LEU 35 - HN ARG+ 47 9.091% * 0.1397% (0.39 0.02 0.02) = 0.140% QG LYS+ 120 - HN ARG+ 47 9.091% * 0.1397% (0.39 0.02 0.02) = 0.140% HG LEU 28 - HN ARG+ 47 9.091% * 0.0667% (0.19 0.02 1.75) = 0.067% Peak 97 (7.25, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.582, support = 6.58, residual support = 67.5: HN MET 46 - HN ARG+ 47 25.000% * 95.4546% (0.60 6.87 70.70) = 95.455% kept HN ASP- 63 - HN ARG+ 47 25.000% * 2.9664% (0.17 0.77 0.02) = 2.966% kept QD PHE 16 - HN ARG+ 47 25.000% * 1.5361% (0.21 0.32 0.02) = 1.536% kept QE PHE 91 - HN ARG+ 47 25.000% * 0.0430% (0.09 0.02 0.02) = 0.043% Peak 98 (1.04, 9.06, 127.03 ppm): 4 chemical-shift based assignments, quality = 0.309, support = 1.45, residual support = 10.1: QD2 LEU 71 - HN ARG+ 47 25.000% * 60.2700% (0.34 1.79 15.99) = 60.270% kept HB3 LEU 50 - HN ARG+ 47 25.000% * 26.5213% (0.34 0.79 0.33) = 26.521% kept QG2 THR 10 - HN ARG+ 47 25.000% * 12.8783% (0.10 1.26 2.79) = 12.878% kept QG2 THR 62 - HN ARG+ 47 25.000% * 0.3304% (0.17 0.02 0.02) = 0.330% Peak 99 (0.72, 8.61, 126.56 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 4.98, residual support = 119.6: QD1 LEU 57 - HN LEU 57 12.500% * 58.1782% (0.77 7.58 205.08) = 58.178% kept QG1 VAL 4 - HN LEU 57 12.500% * 12.6593% (0.82 1.55 1.02) = 12.659% kept QG2 VAL 4 - HN LEU 57 12.500% * 11.8180% (0.77 1.54 1.02) = 11.818% kept QG2 VAL 73 - HN LEU 57 12.500% * 10.4809% (0.74 1.42 0.46) = 10.481% kept QD1 ILE 79 - HN LEU 57 12.500% * 5.0713% (0.77 0.66 0.02) = 5.071% kept QG2 ILE 48 - HN LEU 57 12.500% * 1.6650% (0.22 0.75 1.02) = 1.665% kept QG1 VAL 82 - HN LEU 57 12.500% * 0.0727% (0.37 0.02 0.25) = 0.073% QD2 LEU 35 - HN LEU 57 12.500% * 0.0546% (0.27 0.02 0.14) = 0.055% Peak 100 (1.17, 8.61, 126.56 ppm): 7 chemical-shift based assignments, quality = 0.858, support = 7.43, residual support = 188.5: O HB3 LEU 57 - HN LEU 57 14.286% * 91.7766% (0.88 10.0 8.01 205.08) = 91.777% kept HG2 ARG+ 74 - HN LEU 57 14.286% * 4.0973% (0.86 1.0 0.92 4.98) = 4.097% kept QG2 THR 10 - HN LEU 57 14.286% * 2.4528% (0.39 1.0 1.21 3.90) = 2.453% kept HG13 ILE 48 - HN LEU 57 14.286% * 1.4815% (0.30 1.0 0.94 1.02) = 1.481% kept QG2 THR 111 - HN LEU 57 14.286% * 0.0908% (0.87 1.0 0.02 0.02) = 0.091% QG LYS+ 118 - HN LEU 57 14.286% * 0.0524% (0.50 1.0 0.02 0.02) = 0.052% QG2 THR 42 - HN LEU 57 14.286% * 0.0487% (0.47 1.0 0.02 0.02) = 0.049% Peak 101 (1.58, 8.61, 126.56 ppm): 11 chemical-shift based assignments, quality = 0.825, support = 6.45, residual support = 164.2: O HB2 LEU 57 - HN LEU 57 9.091% * 63.1658% (0.84 10.0 8.06 205.08) = 63.166% kept QD LYS+ 58 - HN LEU 57 9.091% * 16.2868% (0.89 1.0 4.88 127.09) = 16.287% kept HB3 LYS+ 58 - HN LEU 57 9.091% * 10.5821% (0.69 1.0 4.11 127.09) = 10.582% kept HG2 ARG+ 47 - HN LEU 57 9.091% * 5.3801% (0.89 1.0 1.62 0.21) = 5.380% kept QG2 THR 10 - HN LEU 57 9.091% * 3.1744% (0.70 1.0 1.21 3.90) = 3.174% kept HB3 GLN 49 - HN LEU 57 9.091% * 1.1986% (0.50 1.0 0.63 32.88) = 1.199% kept QB ARG+ 115 - HN LEU 57 9.091% * 0.0655% (0.87 1.0 0.02 0.02) = 0.065% HG3 LYS+ 34 - HN LEU 57 9.091% * 0.0632% (0.84 1.0 0.02 0.18) = 0.063% QD LYS+ 66 - HN LEU 57 9.091% * 0.0351% (0.47 1.0 0.02 0.02) = 0.035% QD LYS+ 69 - HN LEU 57 9.091% * 0.0299% (0.40 1.0 0.02 0.02) = 0.030% HB3 LEU 37 - HN LEU 57 9.091% * 0.0186% (0.25 1.0 0.02 0.02) = 0.019% Peak 102 (4.41, 8.61, 126.56 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 6.96, residual support = 60.9: O HA GLN 56 - HN LEU 57 12.500% * 81.6583% (0.87 10.0 7.63 56.30) = 81.658% kept HA1 GLY 59 - HN LEU 57 12.500% * 17.3654% (0.88 1.0 4.21 85.81) = 17.365% kept HA ASP- 70 - HN LEU 57 12.500% * 0.4868% (0.47 1.0 0.22 0.02) = 0.487% HB THR 42 - HN LEU 57 12.500% * 0.2932% (0.82 1.0 0.08 0.02) = 0.293% HA SER 113 - HN LEU 57 12.500% * 0.0667% (0.71 1.0 0.02 0.02) = 0.067% HA SER 103 - HN LEU 57 12.500% * 0.0572% (0.61 1.0 0.02 0.02) = 0.057% HA TYR 107 - HN LEU 57 12.500% * 0.0539% (0.58 1.0 0.02 0.02) = 0.054% HA ARG+ 110 - HN LEU 57 12.500% * 0.0185% (0.20 1.0 0.02 0.02) = 0.019% Peak 103 (8.60, 8.61, 126.56 ppm): 1 diagonal assignment: HN LEU 57 - HN LEU 57 (0.87) kept Peak 104 (3.42, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.611, support = 7.49, residual support = 205.1: O HA LEU 57 - HN LEU 57 100.000% *100.0000% (0.61 10.0 7.49 205.08) = 100.000% kept Peak 105 (1.92, 8.61, 126.56 ppm): 6 chemical-shift based assignments, quality = 0.868, support = 6.55, residual support = 53.6: HB3 GLN 56 - HN LEU 57 16.667% * 95.2484% (0.89 6.86 56.30) = 95.248% kept HB3 LYS+ 33 - HN LEU 57 16.667% * 3.9470% (0.54 0.47 0.02) = 3.947% kept QB GLU- 94 - HN LEU 57 16.667% * 0.2565% (0.82 0.02 0.02) = 0.257% HB2 LYS+ 66 - HN LEU 57 16.667% * 0.2321% (0.74 0.02 0.02) = 0.232% HB3 GLU- 19 - HN LEU 57 16.667% * 0.2018% (0.65 0.02 0.02) = 0.202% HB2 LEU 71 - HN LEU 57 16.667% * 0.1142% (0.37 0.02 0.14) = 0.114% Peak 106 (7.00, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.754, support = 5.92, residual support = 79.9: QE PHE 51 - HN LEU 57 50.000% * 86.9050% (0.80 6.56 91.71) = 86.905% kept HD2 HIS 80 - HN LEU 57 50.000% * 13.0950% (0.47 1.69 1.76) = 13.095% kept Peak 107 (0.13, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.841, support = 7.92, residual support = 205.1: QD2 LEU 57 - HN LEU 57 100.000% *100.0000% (0.84 7.92 205.08) = 100.000% kept Peak 108 (2.10, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.837, support = 6.96, residual support = 56.0: HG3 GLN 56 - HN LEU 57 25.000% * 99.4765% (0.84 7.00 56.30) = 99.477% kept HB2 LEU 28 - HN LEU 57 25.000% * 0.2979% (0.88 0.02 0.02) = 0.298% HB VAL 43 - HN LEU 57 25.000% * 0.1128% (0.33 0.02 0.02) = 0.113% HB2 LYS+ 34 - HN LEU 57 25.000% * 0.1128% (0.33 0.02 0.18) = 0.113% Peak 109 (0.96, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.639, support = 7.03, residual support = 176.1: HG LEU 57 - HN LEU 57 25.000% * 85.5248% (0.65 7.98 205.08) = 85.525% kept HG3 ARG+ 74 - HN LEU 57 25.000% * 14.1905% (0.61 1.40 4.98) = 14.191% kept QG2 VAL 43 - HN LEU 57 25.000% * 0.2027% (0.61 0.02 0.02) = 0.203% QG2 THR 41 - HN LEU 57 25.000% * 0.0820% (0.25 0.02 0.10) = 0.082% Peak 110 (6.71, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.763, support = 5.01, residual support = 64.6: QD PHE 51 - HN LEU 57 50.000% * 70.0628% (0.71 6.23 91.71) = 70.063% kept QD TYR 5 - HN LEU 57 50.000% * 29.9372% (0.88 2.15 1.14) = 29.937% kept Peak 113 (2.31, 8.61, 126.56 ppm): 1 chemical-shift based assignment, quality = 0.881, support = 7.23, residual support = 56.3: HG2 GLN 56 - HN LEU 57 100.000% *100.0000% (0.88 7.23 56.30) = 100.000% kept Peak 114 (9.38, 9.38, 126.12 ppm): 1 diagonal assignment: HN GLN 49 - HN GLN 49 (0.79) kept Peak 115 (4.94, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.836, support = 4.89, residual support = 35.6: O HA ILE 48 - HN GLN 49 33.333% * 98.2492% (0.84 10.0 4.97 36.24) = 98.249% kept HA ASP- 6 - HN GLN 49 33.333% * 1.6434% (0.49 1.0 0.57 0.15) = 1.643% kept HA GLU- 19 - HN GLN 49 33.333% * 0.1074% (0.92 1.0 0.02 0.22) = 0.107% Peak 116 (2.24, 9.38, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.469, support = 5.92, residual support = 143.2: O HB2 GLN 49 - HN GLN 49 14.286% * 77.3624% (0.49 10.0 6.02 150.67) = 77.362% kept HG2 GLN 49 - HN GLN 49 14.286% * 17.6571% (0.32 1.0 7.04 150.67) = 17.657% kept HG2 MET 46 - HN GLN 49 14.286% * 3.0903% (0.84 1.0 0.47 0.93) = 3.090% kept HB3 TYR 22 - HN GLN 49 14.286% * 1.2821% (0.32 1.0 0.51 0.55) = 1.282% kept HG2 PRO 23 - HN GLN 49 14.286% * 0.4408% (0.16 1.0 0.34 0.54) = 0.441% QG GLU- 94 - HN GLN 49 14.286% * 0.1068% (0.68 1.0 0.02 0.02) = 0.107% HB VAL 84 - HN GLN 49 14.286% * 0.0605% (0.39 1.0 0.02 0.02) = 0.060% Peak 117 (0.74, 9.38, 126.12 ppm): 8 chemical-shift based assignments, quality = 0.731, support = 3.35, residual support = 22.0: QG2 ILE 48 - HN GLN 49 12.500% * 56.0514% (0.89 4.48 36.24) = 56.051% kept QD1 LEU 61 - HN GLN 49 12.500% * 17.7053% (0.46 2.75 2.48) = 17.705% kept QD2 LEU 35 - HN GLN 49 12.500% * 14.5721% (0.92 1.12 0.12) = 14.572% kept QD1 ILE 79 - HN GLN 49 12.500% * 5.4046% (0.16 2.33 1.56) = 5.405% kept QD1 LEU 57 - HN GLN 49 12.500% * 3.5860% (0.16 1.55 32.88) = 3.586% kept QG1 VAL 4 - HN GLN 49 12.500% * 1.1453% (0.21 0.39 0.78) = 1.145% kept QG2 VAL 4 - HN GLN 49 12.500% * 0.9106% (0.16 0.39 0.78) = 0.911% QG2 VAL 73 - HN GLN 49 12.500% * 0.6248% (0.15 0.31 0.02) = 0.625% Peak 118 (1.61, 9.38, 126.12 ppm): 13 chemical-shift based assignments, quality = 0.663, support = 5.93, residual support = 114.6: O HB3 GLN 49 - HN GLN 49 7.692% * 75.2209% (0.68 10.0 7.16 150.67) = 75.221% kept QG2 THR 10 - HN GLN 49 7.692% * 10.7217% (0.67 1.0 2.91 2.44) = 10.722% kept HB3 LYS+ 58 - HN GLN 49 7.692% * 7.6393% (0.85 1.0 1.63 2.00) = 7.639% kept HG2 ARG+ 47 - HN GLN 49 7.692% * 2.2298% (0.19 1.0 2.18 2.98) = 2.230% kept HB2 LEU 57 - HN GLN 49 7.692% * 2.1553% (0.29 1.0 1.35 32.88) = 2.155% kept HB2 ARG+ 47 - HN GLN 49 7.692% * 1.6804% (0.16 1.0 1.85 2.98) = 1.680% kept HB3 LEU 37 - HN GLN 49 7.692% * 0.1000% (0.91 1.0 0.02 0.02) = 0.100% QD LYS+ 66 - HN GLN 49 7.692% * 0.0792% (0.72 1.0 0.02 0.02) = 0.079% HB VAL 73 - HN GLN 49 7.692% * 0.0586% (0.53 1.0 0.02 0.02) = 0.059% HD3 LYS+ 34 - HN GLN 49 7.692% * 0.0389% (0.35 1.0 0.02 0.02) = 0.039% HG2 LYS+ 34 - HN GLN 49 7.692% * 0.0320% (0.29 1.0 0.02 0.02) = 0.032% QB ARG+ 115 - HN GLN 49 7.692% * 0.0258% (0.23 1.0 0.02 0.02) = 0.026% QD LYS+ 58 - HN GLN 49 7.692% * 0.0181% (0.16 1.0 0.02 2.00) = 0.018% Peak 119 (5.24, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 4.58, residual support = 25.2: HA ALA 81 - HN GLN 49 33.333% * 57.7694% (0.94 4.63 8.77) = 57.769% kept HA LEU 50 - HN GLN 49 33.333% * 39.0555% (0.61 4.84 51.48) = 39.056% kept HA TYR 22 - HN GLN 49 33.333% * 3.1750% (0.82 0.29 0.55) = 3.175% kept Peak 120 (4.84, 9.38, 126.12 ppm): 5 chemical-shift based assignments, quality = 0.819, support = 1.72, residual support = 1.86: HA ILE 79 - HN GLN 49 20.000% * 60.8510% (0.82 2.34 1.56) = 60.851% kept HA THR 10 - HN GLN 49 20.000% * 26.6830% (0.94 0.89 2.44) = 26.683% kept HA ASN 12 - HN GLN 49 20.000% * 10.3621% (0.65 0.50 2.52) = 10.362% kept HA ASP- 83 - HN GLN 49 20.000% * 1.6916% (0.32 0.17 0.02) = 1.692% kept HA ASP- 54 - HN GLN 49 20.000% * 0.4123% (0.65 0.02 0.02) = 0.412% Peak 121 (2.04, 9.38, 126.12 ppm): 12 chemical-shift based assignments, quality = 0.837, support = 5.68, residual support = 109.9: HG3 GLN 49 - HN GLN 49 8.333% * 72.7951% (0.94 7.29 150.67) = 72.795% kept HB ILE 79 - HN GLN 49 8.333% * 13.1113% (0.61 2.02 1.56) = 13.111% kept QB MET 18 - HN GLN 49 8.333% * 7.9301% (0.75 0.99 0.14) = 7.930% kept HB2 LEU 31 - HN GLN 49 8.333% * 2.3246% (0.26 0.83 0.26) = 2.325% kept HG3 GLU- 60 - HN GLN 49 8.333% * 1.7071% (0.29 0.55 0.98) = 1.707% kept HB2 GLN 56 - HN GLN 49 8.333% * 1.3880% (0.29 0.45 0.24) = 1.388% kept QG MET 96 - HN GLN 49 8.333% * 0.1933% (0.91 0.02 0.02) = 0.193% HB VAL 97 - HN GLN 49 8.333% * 0.1849% (0.87 0.02 0.02) = 0.185% HB VAL 114 - HN GLN 49 8.333% * 0.1454% (0.68 0.02 0.02) = 0.145% QB LYS+ 99 - HN GLN 49 8.333% * 0.1296% (0.61 0.02 0.02) = 0.130% HB VAL 38 - HN GLN 49 8.333% * 0.0557% (0.26 0.02 0.02) = 0.056% HG3 MET 46 - HN GLN 49 8.333% * 0.0351% (0.16 0.02 0.93) = 0.035% Peak 122 (3.31, 9.38, 126.12 ppm): 4 chemical-shift based assignments, quality = 0.908, support = 5.35, residual support = 58.9: HB2 HIS 80 - HN GLN 49 25.000% * 95.3551% (0.92 5.60 61.80) = 95.355% kept QB TYR 77 - HN GLN 49 25.000% * 4.3057% (0.68 0.34 0.02) = 4.306% kept HD2 ARG+ 74 - HN GLN 49 25.000% * 0.2783% (0.75 0.02 0.02) = 0.278% HA ARG+ 74 - HN GLN 49 25.000% * 0.0609% (0.16 0.02 0.02) = 0.061% Peak 123 (6.99, 9.38, 126.12 ppm): 2 chemical-shift based assignments, quality = 0.778, support = 4.51, residual support = 49.1: HD2 HIS 80 - HN GLN 49 50.000% * 78.1539% (0.87 5.02 61.80) = 78.154% kept QE PHE 51 - HN GLN 49 50.000% * 21.8461% (0.46 2.66 3.46) = 21.846% kept Peak 126 (1.26, 9.38, 126.12 ppm): 9 chemical-shift based assignments, quality = 0.779, support = 3.08, residual support = 22.6: HG LEU 50 - HN GLN 49 11.111% * 42.1650% (0.93 4.38 51.48) = 42.165% kept QG2 THR 10 - HN GLN 49 11.111% * 20.1127% (0.67 2.91 2.44) = 20.113% kept HG LEU 31 - HN GLN 49 11.111% * 15.5463% (0.92 1.63 0.26) = 15.546% kept HG13 ILE 79 - HN GLN 49 11.111% * 11.9318% (0.53 2.17 1.56) = 11.932% kept HB3 LEU 61 - HN GLN 49 11.111% * 8.5034% (0.53 1.55 2.48) = 8.503% kept QG LYS+ 21 - HN GLN 49 11.111% * 0.7812% (0.15 0.52 0.02) = 0.781% HB3 LEU 31 - HN GLN 49 11.111% * 0.7240% (0.23 0.30 0.26) = 0.724% QB ALA 116 - HN GLN 49 11.111% * 0.1257% (0.61 0.02 0.02) = 0.126% QG LYS+ 99 - HN GLN 49 11.111% * 0.1100% (0.53 0.02 0.02) = 0.110% Peak 128 (4.65, 9.38, 126.12 ppm): 7 chemical-shift based assignments, quality = 0.827, support = 1.35, residual support = 2.65: HA ARG+ 47 - HN GLN 49 14.286% * 64.5729% (0.92 1.65 2.98) = 64.573% kept HA LEU 61 - HN GLN 49 14.286% * 28.8146% (0.79 0.86 2.48) = 28.815% kept HA MET 18 - HN GLN 49 14.286% * 4.4361% (0.13 0.82 0.14) = 4.436% kept HA PRO 17 - HN GLN 49 14.286% * 0.7179% (0.84 0.02 0.02) = 0.718% HA SER 67 - HN GLN 49 14.286% * 0.6686% (0.79 0.02 0.02) = 0.669% HA ASP- 15 - HN GLN 49 14.286% * 0.6117% (0.72 0.02 0.02) = 0.612% HA THR 42 - HN GLN 49 14.286% * 0.1782% (0.21 0.02 0.02) = 0.178% Peak 129 (0.63, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.477, support = 3.65, residual support = 13.0: O QB ALA 24 - HN ALA 24 33.333% * 98.7049% (0.48 10.0 3.69 13.21) = 98.705% kept QD1 ILE 48 - HN ALA 24 33.333% * 1.2622% (0.24 1.0 0.52 0.02) = 1.262% kept QD1 LEU 31 - HN ALA 24 33.333% * 0.0329% (0.16 1.0 0.02 0.02) = 0.033% Peak 130 (4.53, 8.00, 125.97 ppm): 11 chemical-shift based assignments, quality = 0.565, support = 2.66, residual support = 17.3: O HA PRO 23 - HN ALA 24 9.091% * 90.3683% (0.57 10.0 2.79 18.97) = 90.368% kept HA LYS+ 20 - HN ALA 24 9.091% * 7.6197% (0.54 1.0 1.77 1.59) = 7.620% kept HA SER 45 - HN ALA 24 9.091% * 1.6673% (0.53 1.0 0.40 0.02) = 1.667% kept HA PHE 91 - HN ALA 24 9.091% * 0.0818% (0.52 1.0 0.02 0.02) = 0.082% HA THR 41 - HN ALA 24 9.091% * 0.0626% (0.39 1.0 0.02 0.02) = 0.063% HB THR 11 - HN ALA 24 9.091% * 0.0516% (0.33 1.0 0.02 0.02) = 0.052% HA TYR 100 - HN ALA 24 9.091% * 0.0444% (0.28 1.0 0.02 0.02) = 0.044% HA ASP- 93 - HN ALA 24 9.091% * 0.0375% (0.24 1.0 0.02 0.02) = 0.037% HA MET 96 - HN ALA 24 9.091% * 0.0281% (0.18 1.0 0.02 0.02) = 0.028% HB THR 10 - HN ALA 24 9.091% * 0.0227% (0.14 1.0 0.02 0.02) = 0.023% HA THR 14 - HN ALA 24 9.091% * 0.0160% (0.10 1.0 0.02 0.02) = 0.016% Peak 131 (3.59, 8.00, 125.97 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 3.58, residual support = 13.2: O HA ALA 24 - HN ALA 24 25.000% * 94.1360% (0.57 10.0 3.59 13.21) = 94.136% kept HA2 GLY 25 - HN ALA 24 25.000% * 4.8181% (0.14 1.0 4.11 16.68) = 4.818% kept HA LYS+ 32 - HN ALA 24 25.000% * 0.9526% (0.37 1.0 0.31 0.02) = 0.953% HD3 PRO 17 - HN ALA 24 25.000% * 0.0933% (0.57 1.0 0.02 0.02) = 0.093% Peak 132 (4.37, 8.00, 125.97 ppm): 9 chemical-shift based assignments, quality = 0.506, support = 4.25, residual support = 10.6: HA VAL 4 - HN ALA 24 11.111% * 66.8264% (0.56 5.82 15.61) = 66.826% kept HB2 SER 67 - HN ALA 24 11.111% * 15.9577% (0.50 1.57 0.20) = 15.958% kept HA ALA 65 - HN ALA 24 11.111% * 6.8190% (0.35 0.96 0.02) = 6.819% kept HA ARG+ 110 - HN ALA 24 11.111% * 3.4620% (0.33 0.52 0.02) = 3.462% kept HA LYS+ 58 - HN ALA 24 11.111% * 2.6631% (0.42 0.31 0.02) = 2.663% kept HA LYS+ 66 - HN ALA 24 11.111% * 1.7207% (0.11 0.74 0.02) = 1.721% kept HA LYS+ 69 - HN ALA 24 11.111% * 1.3479% (0.09 0.75 11.47) = 1.348% kept HA ASN 29 - HN ALA 24 11.111% * 0.9597% (0.14 0.33 0.02) = 0.960% HA ASP- 70 - HN ALA 24 11.111% * 0.2435% (0.14 0.08 2.85) = 0.244% Peak 133 (7.99, 8.00, 125.97 ppm): 1 diagonal assignment: HN ALA 24 - HN ALA 24 (0.53) kept Peak 134 (8.85, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.552, support = 5.83, residual support = 28.5: T HN TYR 5 - HN ALA 24 33.333% * 99.4832% (0.55 10.00 5.86 28.63) = 99.483% kept HN MET 18 - HN ALA 24 33.333% * 0.4816% (0.44 1.00 0.12 0.02) = 0.482% HN THR 62 - HN ALA 24 33.333% * 0.0352% (0.20 1.00 0.02 0.02) = 0.035% Peak 135 (1.94, 8.00, 125.97 ppm): 8 chemical-shift based assignments, quality = 0.304, support = 2.07, residual support = 6.4: HB3 GLU- 19 - HN ALA 24 12.500% * 37.5153% (0.54 0.90 0.24) = 37.515% kept HG3 PRO 23 - HN ALA 24 12.500% * 32.6174% (0.09 4.81 18.97) = 32.617% kept HB3 GLN 56 - HN ALA 24 12.500% * 15.0965% (0.30 0.65 0.72) = 15.096% kept HB2 MET 46 - HN ALA 24 12.500% * 9.8470% (0.22 0.60 0.12) = 9.847% kept HB2 LYS+ 66 - HN ALA 24 12.500% * 3.1490% (0.13 0.32 0.02) = 3.149% kept HB2 LEU 71 - HN ALA 24 12.500% * 0.8619% (0.56 0.02 0.30) = 0.862% HB3 GLU- 36 - HN ALA 24 12.500% * 0.6416% (0.09 0.09 0.02) = 0.642% QB GLU- 94 - HN ALA 24 12.500% * 0.2714% (0.18 0.02 0.02) = 0.271% Peak 136 (1.77, 8.00, 125.97 ppm): 11 chemical-shift based assignments, quality = 0.464, support = 2.38, residual support = 3.41: QB GLU- 3 - HN ALA 24 9.091% * 46.2985% (0.39 3.84 6.33) = 46.298% kept HD2 LYS+ 20 - HN ALA 24 9.091% * 26.3587% (0.54 1.59 1.59) = 26.359% kept HB2 LEU 61 - HN ALA 24 9.091% * 16.4992% (0.57 0.94 0.39) = 16.499% kept HB3 LYS+ 66 - HN ALA 24 9.091% * 6.1722% (0.53 0.38 0.02) = 6.172% kept HB3 LYS+ 58 - HN ALA 24 9.091% * 1.7428% (0.29 0.20 0.02) = 1.743% kept QG2 THR 10 - HN ALA 24 9.091% * 1.3162% (0.15 0.28 0.02) = 1.316% kept QB LYS+ 109 - HN ALA 24 9.091% * 1.1919% (0.24 0.17 0.02) = 1.192% kept QD1 LEU 71 - HN ALA 24 9.091% * 0.1575% (0.26 0.02 0.30) = 0.158% QB ARG+ 78 - HN ALA 24 9.091% * 0.1319% (0.22 0.02 0.02) = 0.132% HB3 LEU 71 - HN ALA 24 9.091% * 0.0695% (0.11 0.02 0.30) = 0.070% HD2 LYS+ 34 - HN ALA 24 9.091% * 0.0615% (0.10 0.02 0.02) = 0.062% Peak 137 (2.33, 8.00, 125.97 ppm): 2 chemical-shift based assignments, quality = 0.253, support = 2.31, residual support = 1.29: HG2 GLU- 60 - HN ALA 24 50.000% * 62.3905% (0.24 2.83 1.64) = 62.390% kept HG2 GLN 56 - HN ALA 24 50.000% * 37.6095% (0.28 1.44 0.72) = 37.610% kept Peak 138 (7.84, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.329, support = 0.0551, residual support = 0.02: HN LYS+ 118 - HN ALA 24 33.333% * 39.6676% (0.11 0.11 0.02) = 39.668% kept HN VAL 97 - HN ALA 24 33.333% * 32.0742% (0.50 0.02 0.02) = 32.074% kept HN GLY 53 - HN ALA 24 33.333% * 28.2582% (0.44 0.02 0.02) = 28.258% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 139 (4.22, 8.00, 125.97 ppm): 12 chemical-shift based assignments, quality = 0.406, support = 2.38, residual support = 5.13: HA GLU- 3 - HN ALA 24 8.333% * 55.9961% (0.42 3.43 6.33) = 55.996% kept HB THR 2 - HN ALA 24 8.333% * 22.1274% (0.55 1.02 0.82) = 22.127% kept HA THR 2 - HN ALA 24 8.333% * 12.1606% (0.28 1.11 0.82) = 12.161% kept HA MET 26 - HN ALA 24 8.333% * 5.8303% (0.09 1.68 22.37) = 5.830% kept HA ALA 116 - HN ALA 24 8.333% * 2.0362% (0.48 0.11 0.02) = 2.036% kept HA LYS+ 92 - HN ALA 24 8.333% * 0.4340% (0.55 0.02 0.02) = 0.434% HA LYS+ 99 - HN ALA 24 8.333% * 0.4340% (0.55 0.02 0.02) = 0.434% HB THR 85 - HN ALA 24 8.333% * 0.4254% (0.54 0.02 0.02) = 0.425% HA1 GLY 76 - HN ALA 24 8.333% * 0.2016% (0.26 0.02 0.02) = 0.202% HA GLU- 101 - HN ALA 24 8.333% * 0.1849% (0.24 0.02 0.02) = 0.185% HA THR 85 - HN ALA 24 8.333% * 0.1001% (0.13 0.02 0.02) = 0.100% HA GLU- 94 - HN ALA 24 8.333% * 0.0694% (0.09 0.02 0.02) = 0.069% Peak 140 (6.43, 8.00, 125.97 ppm): 1 chemical-shift based assignment, quality = 0.516, support = 3.44, residual support = 28.6: QE TYR 5 - HN ALA 24 100.000% *100.0000% (0.52 3.44 28.63) = 100.000% kept Peak 141 (7.42, 8.00, 125.97 ppm): 3 chemical-shift based assignments, quality = 0.532, support = 4.21, residual support = 14.9: HN MET 26 - HN ALA 24 33.333% * 65.7587% (0.57 5.46 22.37) = 65.759% kept HZ2 TRP 117 - HN ALA 24 33.333% * 17.6189% (0.48 1.75 0.57) = 17.619% kept HE21 GLN 49 - HN ALA 24 33.333% * 16.6223% (0.42 1.90 0.65) = 16.622% kept Peak 143 (1.13, 8.00, 125.97 ppm): 8 chemical-shift based assignments, quality = 0.524, support = 1.98, residual support = 6.57: HB3 LEU 68 - HN ALA 24 12.500% * 29.2124% (0.57 2.34 20.11) = 29.212% kept QG2 THR 2 - HN ALA 24 12.500% * 29.0958% (0.56 2.37 0.82) = 29.096% kept HB3 LYS+ 20 - HN ALA 24 12.500% * 21.5567% (0.52 1.92 1.59) = 21.557% kept HG3 LYS+ 20 - HN ALA 24 12.500% * 7.3027% (0.18 1.89 1.59) = 7.303% kept QG2 THR 14 - HN ALA 24 12.500% * 6.8964% (0.57 0.56 0.02) = 6.896% kept HG3 ARG+ 78 - HN ALA 24 12.500% * 4.6562% (0.57 0.37 0.02) = 4.656% kept QG2 THR 10 - HN ALA 24 12.500% * 1.2239% (0.20 0.28 0.02) = 1.224% kept QG2 THR 11 - HN ALA 24 12.500% * 0.0558% (0.13 0.02 0.02) = 0.056% Peak 144 (4.21, 8.34, 125.55 ppm): 10 chemical-shift based assignments, quality = 0.46, support = 3.47, residual support = 18.6: O HA THR 2 - HN GLU- 3 10.000% * 52.0396% (0.50 10.0 3.04 13.77) = 52.040% kept O HA GLU- 3 - HN GLU- 3 10.000% * 34.8832% (0.33 10.0 4.10 27.87) = 34.883% kept HB THR 2 - HN GLU- 3 10.000% * 12.7423% (0.68 1.0 3.59 13.77) = 12.742% kept HA LYS+ 92 - HN GLU- 3 10.000% * 0.0710% (0.68 1.0 0.02 0.02) = 0.071% HA LYS+ 99 - HN GLU- 3 10.000% * 0.0710% (0.68 1.0 0.02 0.02) = 0.071% HB THR 85 - HN GLU- 3 10.000% * 0.0548% (0.52 1.0 0.02 0.02) = 0.055% HA1 GLY 76 - HN GLU- 3 10.000% * 0.0492% (0.47 1.0 0.02 0.02) = 0.049% HA ALA 116 - HN GLU- 3 10.000% * 0.0435% (0.41 1.0 0.02 0.02) = 0.043% HA THR 85 - HN GLU- 3 10.000% * 0.0295% (0.28 1.0 0.02 0.02) = 0.029% HA GLU- 101 - HN GLU- 3 10.000% * 0.0160% (0.15 1.0 0.02 0.02) = 0.016% Peak 145 (1.12, 8.34, 125.55 ppm): 9 chemical-shift based assignments, quality = 0.608, support = 2.14, residual support = 9.41: QG2 THR 2 - HN GLU- 3 11.111% * 68.1368% (0.68 2.94 13.77) = 68.137% kept HG3 ARG+ 78 - HN GLU- 3 11.111% * 8.8024% (0.63 0.41 0.02) = 8.802% kept HB3 LYS+ 20 - HN GLU- 3 11.111% * 7.4364% (0.68 0.32 0.13) = 7.436% kept HG3 LYS+ 20 - HN GLU- 3 11.111% * 6.9181% (0.33 0.61 0.13) = 6.918% kept QG2 THR 10 - HN GLU- 3 11.111% * 5.0337% (0.23 0.64 0.10) = 5.034% kept QG2 THR 11 - HN GLU- 3 11.111% * 2.6889% (0.26 0.31 0.02) = 2.689% kept QG2 THR 14 - HN GLU- 3 11.111% * 0.4589% (0.67 0.02 0.02) = 0.459% HB3 LEU 68 - HN GLU- 3 11.111% * 0.4322% (0.63 0.02 0.02) = 0.432% HG3 LYS+ 32 - HN GLU- 3 11.111% * 0.0927% (0.13 0.02 0.02) = 0.093% Peak 146 (1.79, 8.34, 125.55 ppm): 9 chemical-shift based assignments, quality = 0.602, support = 3.66, residual support = 27.2: O QB GLU- 3 - HN GLU- 3 11.111% * 97.4036% (0.61 10.0 3.75 27.87) = 97.404% kept HD2 LYS+ 20 - HN GLU- 3 11.111% * 1.5758% (0.41 1.0 0.48 0.13) = 1.576% kept QG2 THR 10 - HN GLU- 3 11.111% * 0.7907% (0.15 1.0 0.64 0.10) = 0.791% HB3 LYS+ 66 - HN GLU- 3 11.111% * 0.0703% (0.44 1.0 0.02 0.02) = 0.070% HB2 LEU 61 - HN GLU- 3 11.111% * 0.0447% (0.28 1.0 0.02 0.02) = 0.045% HB3 LYS+ 58 - HN GLU- 3 11.111% * 0.0433% (0.27 1.0 0.02 0.02) = 0.043% HB3 MET 46 - HN GLU- 3 11.111% * 0.0335% (0.21 1.0 0.02 0.02) = 0.034% HB2 LEU 35 - HN GLU- 3 11.111% * 0.0190% (0.12 1.0 0.02 0.02) = 0.019% HG LEU 35 - HN GLU- 3 11.111% * 0.0190% (0.12 1.0 0.02 0.02) = 0.019% Peak 147 (4.78, 8.34, 125.55 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.178, residual support = 0.178: HA GLN 49 - HN GLU- 3 100.000% *100.0000% (0.13 0.18 0.18) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 148 (0.65, 8.34, 125.55 ppm): 3 chemical-shift based assignments, quality = 0.469, support = 1.67, residual support = 2.95: QD1 ILE 48 - HN GLU- 3 33.333% * 45.5861% (0.61 1.41 1.83) = 45.586% kept QB ALA 24 - HN GLU- 3 33.333% * 32.2232% (0.23 2.63 6.33) = 32.223% kept QD1 LEU 31 - HN GLU- 3 33.333% * 22.1907% (0.52 0.81 0.36) = 22.191% kept Peak 149 (2.19, 8.34, 125.55 ppm): 14 chemical-shift based assignments, quality = 0.638, support = 3.59, residual support = 24.7: HG3 GLU- 3 - HN GLU- 3 7.143% * 45.9840% (0.68 4.17 27.87) = 45.984% kept HG2 GLU- 3 - HN GLU- 3 7.143% * 42.3099% (0.68 3.83 27.87) = 42.310% kept HB ILE 48 - HN GLU- 3 7.143% * 2.5376% (0.12 1.30 1.83) = 2.538% kept HB2 MET 26 - HN GLU- 3 7.143% * 2.4520% (0.66 0.23 0.02) = 2.452% kept HG2 PRO 23 - HN GLU- 3 7.143% * 1.9921% (0.21 0.58 0.02) = 1.992% kept HG3 GLU- 19 - HN GLU- 3 7.143% * 1.9179% (0.61 0.19 0.02) = 1.918% kept QG GLU- 101 - HN GLU- 3 7.143% * 1.0532% (0.55 0.12 0.02) = 1.053% kept HG2 GLN 49 - HN GLU- 3 7.143% * 0.7240% (0.11 0.42 0.18) = 0.724% HG LEU 68 - HN GLU- 3 7.143% * 0.2150% (0.66 0.02 0.02) = 0.215% QG GLU- 89 - HN GLU- 3 7.143% * 0.2150% (0.66 0.02 0.02) = 0.215% HB2 LEU 68 - HN GLU- 3 7.143% * 0.1998% (0.61 0.02 0.02) = 0.200% QG GLU- 98 - HN GLU- 3 7.143% * 0.1618% (0.50 0.02 0.02) = 0.162% HG3 GLU- 36 - HN GLU- 3 7.143% * 0.1618% (0.50 0.02 0.02) = 0.162% HB2 GLU- 36 - HN GLU- 3 7.143% * 0.0760% (0.23 0.02 0.02) = 0.076% Peak 150 (8.34, 8.34, 125.55 ppm): 1 diagonal assignment: HN GLU- 3 - HN GLU- 3 (0.66) kept Peak 152 (4.08, 8.34, 125.55 ppm): 6 chemical-shift based assignments, quality = 0.525, support = 1.31, residual support = 1.81: HA1 GLY 25 - HN GLU- 3 16.667% * 38.4852% (0.68 1.42 3.35) = 38.485% kept HB THR 106 - HN GLU- 3 16.667% * 25.7186% (0.41 1.56 1.06) = 25.719% kept HA THR 106 - HN GLU- 3 16.667% * 21.8362% (0.39 1.42 1.06) = 21.836% kept HB2 SER 45 - HN GLU- 3 16.667% * 8.6120% (0.61 0.35 0.17) = 8.612% kept HA LYS+ 120 - HN GLU- 3 16.667% * 5.1971% (0.39 0.34 0.02) = 5.197% kept HA1 GLY 40 - HN GLU- 3 16.667% * 0.1508% (0.19 0.02 0.02) = 0.151% Peak 153 (4.36, 8.34, 125.55 ppm): 8 chemical-shift based assignments, quality = 0.476, support = 2.62, residual support = 9.28: HA VAL 4 - HN GLU- 3 12.500% * 96.1069% (0.50 2.73 9.66) = 96.107% kept HB2 SER 67 - HN GLU- 3 12.500% * 0.9688% (0.68 0.02 0.02) = 0.969% HA ALA 65 - HN GLU- 3 12.500% * 0.8963% (0.63 0.02 0.02) = 0.896% HA ASN 29 - HN GLU- 3 12.500% * 0.5497% (0.39 0.02 0.02) = 0.550% HA LYS+ 66 - HN GLU- 3 12.500% * 0.4726% (0.33 0.02 0.02) = 0.473% HA LYS+ 69 - HN GLU- 3 12.500% * 0.3992% (0.28 0.02 0.02) = 0.399% HA LYS+ 58 - HN GLU- 3 12.500% * 0.3644% (0.26 0.02 0.02) = 0.364% HA ARG+ 110 - HN GLU- 3 12.500% * 0.2421% (0.17 0.02 0.02) = 0.242% Peak 154 (-1.14, 8.16, 125.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 155 (4.79, 8.16, 125.14 ppm): 1 chemical-shift based assignment, quality = 0.0583, support = 0.02, residual support = 0.02: HA GLN 49 - HN ALA 116 100.000% *100.0000% (0.06 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 156 (1.28, 8.16, 125.14 ppm): 10 chemical-shift based assignments, quality = 0.117, support = 0.988, residual support = 1.95: O QB ALA 116 - HN ALA 116 10.000% * 98.7862% (0.12 10.0 1.00 1.97) = 98.786% kept HG13 ILE 79 - HN ALA 116 10.000% * 0.1993% (0.12 1.0 0.02 0.02) = 0.199% QG LYS+ 99 - HN ALA 116 10.000% * 0.1993% (0.12 1.0 0.02 0.02) = 0.199% HB3 LEU 31 - HN ALA 116 10.000% * 0.1665% (0.10 1.0 0.02 0.02) = 0.166% QG2 THR 10 - HN ALA 116 10.000% * 0.1505% (0.09 1.0 0.02 0.02) = 0.151% QG LYS+ 21 - HN ALA 116 10.000% * 0.1369% (0.08 1.0 0.02 0.02) = 0.137% HG LEU 50 - HN ALA 116 10.000% * 0.1290% (0.08 1.0 0.02 0.02) = 0.129% HG LEU 31 - HN ALA 116 10.000% * 0.0894% (0.05 1.0 0.02 0.02) = 0.089% QG LYS+ 92 - HN ALA 116 10.000% * 0.0748% (0.04 1.0 0.02 0.02) = 0.075% HG12 ILE 48 - HN ALA 116 10.000% * 0.0680% (0.04 1.0 0.02 0.02) = 0.068% Not enough quality. Peak unassigned. Peak 157 (0.78, 8.61, 125.36 ppm): 3 chemical-shift based assignments, quality = 0.456, support = 4.0, residual support = 53.2: QD2 LEU 28 - HN LEU 61 33.333% * 63.3219% (0.61 2.99 15.20) = 63.322% kept QD1 LEU 61 - HN LEU 61 33.333% * 33.7005% (0.15 6.24 129.21) = 33.701% kept QD2 LEU 7 - HN LEU 61 33.333% * 2.9776% (0.67 0.13 0.02) = 2.978% kept Peak 158 (4.88, 8.61, 125.36 ppm): 4 chemical-shift based assignments, quality = 0.499, support = 4.98, residual support = 20.6: O HA GLU- 60 - HN LEU 61 25.000% * 99.7667% (0.50 10.0 4.99 20.65) = 99.767% kept HA ASP- 83 - HN LEU 61 25.000% * 0.1280% (0.64 1.0 0.02 0.02) = 0.128% HA ASP- 54 - HN LEU 61 25.000% * 0.0661% (0.33 1.0 0.02 0.02) = 0.066% HA ILE 79 - HN LEU 61 25.000% * 0.0392% (0.20 1.0 0.02 0.02) = 0.039% Peak 159 (1.82, 8.61, 125.36 ppm): 8 chemical-shift based assignments, quality = 0.547, support = 1.06, residual support = 0.826: HB3 MET 46 - HN LEU 61 12.500% * 30.0245% (0.87 0.73 0.58) = 30.025% kept HB2 LEU 50 - HN LEU 61 12.500% * 19.8797% (0.33 1.28 2.52) = 19.880% kept QG2 THR 10 - HN LEU 61 12.500% * 18.5390% (0.17 2.36 0.72) = 18.539% kept HB3 LYS+ 58 - HN LEU 61 12.500% * 11.0549% (0.26 0.90 0.14) = 11.055% kept HG LEU 35 - HN LEU 61 12.500% * 9.9763% (0.79 0.27 0.02) = 9.976% kept HB2 LEU 35 - HN LEU 61 12.500% * 9.9763% (0.79 0.27 0.02) = 9.976% kept HG2 LYS+ 32 - HN LEU 61 12.500% * 0.4039% (0.43 0.02 0.02) = 0.404% QB GLU- 3 - HN LEU 61 12.500% * 0.1453% (0.15 0.02 0.02) = 0.145% Peak 160 (2.34, 8.61, 125.36 ppm): 1 chemical-shift based assignment, quality = 0.865, support = 5.6, residual support = 20.6: HG2 GLU- 60 - HN LEU 61 100.000% *100.0000% (0.87 5.60 20.65) = 100.000% kept Peak 161 (1.55, 8.61, 125.36 ppm): 11 chemical-shift based assignments, quality = 0.68, support = 4.32, residual support = 75.6: HG LEU 61 - HN LEU 61 9.091% * 58.3705% (0.71 6.25 129.21) = 58.371% kept QG2 THR 10 - HN LEU 61 9.091% * 23.3031% (0.75 2.36 0.72) = 23.303% kept HB3 LYS+ 58 - HN LEU 61 9.091% * 6.5809% (0.56 0.90 0.14) = 6.581% kept HD3 LYS+ 20 - HN LEU 61 9.091% * 4.0584% (0.71 0.43 0.02) = 4.058% kept QD LYS+ 58 - HN LEU 61 9.091% * 2.4006% (0.22 0.83 0.14) = 2.401% kept HG2 ARG+ 47 - HN LEU 61 9.091% * 2.1710% (0.20 0.84 0.28) = 2.171% kept QD LYS+ 69 - HN LEU 61 9.091% * 1.1210% (0.81 0.10 0.49) = 1.121% kept HB3 LYS+ 69 - HN LEU 61 9.091% * 1.0891% (0.79 0.10 0.49) = 1.089% kept HG3 LYS+ 34 - HN LEU 61 9.091% * 0.8126% (0.36 0.17 0.02) = 0.813% QD LYS+ 118 - HN LEU 61 9.091% * 0.0519% (0.20 0.02 0.02) = 0.052% QB ARG+ 115 - HN LEU 61 9.091% * 0.0408% (0.15 0.02 0.02) = 0.041% Peak 162 (1.25, 8.61, 125.36 ppm): 8 chemical-shift based assignments, quality = 0.831, support = 6.12, residual support = 112.9: O HB3 LEU 61 - HN LEU 61 12.500% * 87.2767% (0.87 10.0 6.77 129.21) = 87.277% kept QG2 THR 10 - HN LEU 61 12.500% * 7.0706% (0.60 1.0 2.36 0.72) = 7.071% kept HG LEU 50 - HN LEU 61 12.500% * 3.0625% (0.54 1.0 1.13 2.52) = 3.062% kept HG LEU 31 - HN LEU 61 12.500% * 2.5176% (0.71 1.0 0.71 0.02) = 2.518% kept QG2 THR 85 - HN LEU 61 12.500% * 0.0275% (0.27 1.0 0.02 0.02) = 0.027% QB ALA 116 - HN LEU 61 12.500% * 0.0176% (0.17 1.0 0.02 0.02) = 0.018% QG LYS+ 99 - HN LEU 61 12.500% * 0.0137% (0.14 1.0 0.02 0.02) = 0.014% HG13 ILE 79 - HN LEU 61 12.500% * 0.0137% (0.14 1.0 0.02 0.02) = 0.014% Peak 163 (1.04, 8.61, 125.36 ppm): 5 chemical-shift based assignments, quality = 0.33, support = 3.57, residual support = 15.4: QG2 THR 62 - HN LEU 61 20.000% * 47.8739% (0.33 5.31 30.10) = 47.874% kept HB3 LEU 50 - HN LEU 61 20.000% * 25.5159% (0.40 2.37 2.52) = 25.516% kept QD2 LEU 71 - HN LEU 61 20.000% * 12.2677% (0.40 1.14 1.95) = 12.268% kept QG2 THR 10 - HN LEU 61 20.000% * 9.4728% (0.15 2.36 0.72) = 9.473% kept QG2 THR 106 - HN LEU 61 20.000% * 4.8697% (0.15 1.16 0.02) = 4.870% kept Peak 164 (8.61, 8.61, 125.36 ppm): 1 diagonal assignment: HN LEU 61 - HN LEU 61 (0.85) kept Peak 166 (9.11, 8.61, 125.36 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.52, residual support = 7.08: T HN ILE 48 - HN LEU 61 50.000% * 98.8858% (0.87 10.00 3.54 7.16) = 98.886% kept HN ILE 9 - HN LEU 61 50.000% * 1.1142% (0.14 1.00 1.45 0.02) = 1.114% kept Peak 167 (2.19, 8.61, 125.36 ppm): 13 chemical-shift based assignments, quality = 0.555, support = 0.776, residual support = 2.32: HB ILE 48 - HN LEU 61 7.692% * 32.2520% (0.25 1.80 7.16) = 32.252% kept HB2 LEU 68 - HN LEU 61 7.692% * 20.7603% (0.87 0.33 0.02) = 20.760% kept QG GLU- 89 - HN LEU 61 7.692% * 13.7107% (0.88 0.21 0.02) = 13.711% kept HG2 PRO 23 - HN LEU 61 7.692% * 9.5426% (0.17 0.75 0.02) = 9.543% kept HG3 GLU- 36 - HN LEU 61 7.692% * 6.1717% (0.50 0.17 0.02) = 6.172% kept HB2 GLU- 36 - HN LEU 61 7.692% * 5.3062% (0.43 0.17 0.02) = 5.306% kept HG3 GLU- 19 - HN LEU 61 7.692% * 4.8335% (0.87 0.08 0.02) = 4.834% kept HG LEU 68 - HN LEU 61 7.692% * 1.2859% (0.88 0.02 0.02) = 1.286% kept HB2 MET 26 - HN LEU 61 7.692% * 1.2859% (0.88 0.02 0.02) = 1.286% kept HG2 GLU- 3 - HN LEU 61 7.692% * 1.2745% (0.87 0.02 0.02) = 1.274% kept HG3 GLU- 3 - HN LEU 61 7.692% * 1.2745% (0.87 0.02 0.02) = 1.274% kept QG GLU- 101 - HN LEU 61 7.692% * 1.1870% (0.81 0.02 0.02) = 1.187% kept QG GLU- 98 - HN LEU 61 7.692% * 1.1154% (0.77 0.02 0.02) = 1.115% kept Peak 168 (2.05, 8.61, 125.36 ppm): 11 chemical-shift based assignments, quality = 0.607, support = 1.06, residual support = 1.51: HG3 GLN 49 - HN LEU 61 9.091% * 54.7437% (0.71 1.48 2.48) = 54.744% kept HB2 GLN 56 - HN LEU 61 9.091% * 23.5157% (0.64 0.70 0.65) = 23.516% kept QB MET 18 - HN LEU 61 9.091% * 10.3842% (0.33 0.60 0.02) = 10.384% kept HB VAL 43 - HN LEU 61 9.091% * 4.0711% (0.22 0.35 0.02) = 4.071% kept HB VAL 38 - HN LEU 61 9.091% * 3.7266% (0.61 0.12 0.02) = 3.727% kept HB ILE 79 - HN LEU 61 9.091% * 1.3640% (0.22 0.12 0.02) = 1.364% kept HB2 LEU 31 - HN LEU 61 9.091% * 0.6341% (0.61 0.02 0.02) = 0.634% QG MET 96 - HN LEU 61 9.091% * 0.5599% (0.54 0.02 0.02) = 0.560% HB VAL 97 - HN LEU 61 9.091% * 0.4856% (0.46 0.02 0.02) = 0.486% HB VAL 114 - HN LEU 61 9.091% * 0.2849% (0.27 0.02 0.02) = 0.285% QB LYS+ 99 - HN LEU 61 9.091% * 0.2302% (0.22 0.02 0.02) = 0.230% Peak 169 (0.53, 8.61, 125.36 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 4.24, residual support = 15.2: QD1 LEU 28 - HN LEU 61 100.000% *100.0000% (0.50 4.24 15.20) = 100.000% kept Peak 171 (8.81, 8.61, 125.36 ppm): 2 chemical-shift based assignments, quality = 0.519, support = 4.88, residual support = 23.9: HN THR 62 - HN LEU 61 50.000% * 77.9883% (0.43 6.01 30.10) = 77.988% kept HN ARG+ 78 - HN LEU 61 50.000% * 22.0117% (0.84 0.87 1.88) = 22.012% kept Peak 172 (8.91, 8.92, 125.25 ppm): 1 diagonal assignment: HN LEU 7 - HN LEU 7 (0.92) kept Peak 173 (4.96, 8.92, 125.25 ppm): 3 chemical-shift based assignments, quality = 0.91, support = 4.5, residual support = 25.3: O HA ASP- 6 - HN LEU 7 33.333% * 94.9767% (0.92 10.0 4.67 26.60) = 94.977% kept HA GLU- 19 - HN LEU 7 33.333% * 4.9283% (0.81 1.0 1.18 0.02) = 4.928% kept HA ILE 48 - HN LEU 7 33.333% * 0.0950% (0.92 1.0 0.02 0.02) = 0.095% Peak 174 (1.66, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.851, support = 5.0, residual support = 67.9: O HB2 LEU 7 - HN LEU 7 9.091% * 73.1869% (0.84 10.0 5.54 73.80) = 73.187% kept HG LEU 7 - HN LEU 7 9.091% * 18.7429% (0.95 1.0 4.53 73.80) = 18.743% kept QG2 THR 10 - HN LEU 7 9.091% * 3.8889% (0.55 1.0 1.63 0.61) = 3.889% kept HB3 LYS+ 58 - HN LEU 7 9.091% * 3.8426% (0.97 1.0 0.91 0.12) = 3.843% kept QB LYS+ 118 - HN LEU 7 9.091% * 0.0842% (0.97 1.0 0.02 0.02) = 0.084% QD LYS+ 99 - HN LEU 7 9.091% * 0.0836% (0.96 1.0 0.02 0.02) = 0.084% QD LYS+ 119 - HN LEU 7 9.091% * 0.0512% (0.59 1.0 0.02 0.02) = 0.051% QD LYS+ 120 - HN LEU 7 9.091% * 0.0411% (0.47 1.0 0.02 0.02) = 0.041% QD LYS+ 92 - HN LEU 7 9.091% * 0.0378% (0.43 1.0 0.02 0.02) = 0.038% HB2 ARG+ 47 - HN LEU 7 9.091% * 0.0260% (0.30 1.0 0.02 0.02) = 0.026% HG2 LYS+ 34 - HN LEU 7 9.091% * 0.0148% (0.17 1.0 0.02 0.02) = 0.015% Peak 175 (1.34, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.524, support = 3.95, residual support = 34.3: O HB3 LEU 7 - HN LEU 7 9.091% * 39.5636% (0.27 10.0 5.10 73.80) = 39.564% kept HB2 LYS+ 20 - HN LEU 7 9.091% * 20.7050% (0.81 1.0 3.48 10.22) = 20.705% kept HG2 LYS+ 20 - HN LEU 7 9.091% * 14.3991% (0.70 1.0 2.79 10.22) = 14.399% kept QG2 THR 10 - HN LEU 7 9.091% * 10.4124% (0.87 1.0 1.63 0.61) = 10.412% kept HB3 LYS+ 21 - HN LEU 7 9.091% * 9.1622% (0.19 1.0 6.51 16.25) = 9.162% kept HG3 LYS+ 58 - HN LEU 7 9.091% * 5.2164% (0.78 1.0 0.92 0.12) = 5.216% kept HB3 LEU 35 - HN LEU 7 9.091% * 0.1420% (0.97 1.0 0.02 0.02) = 0.142% QG LYS+ 120 - HN LEU 7 9.091% * 0.1420% (0.97 1.0 0.02 0.02) = 0.142% HB3 LEU 28 - HN LEU 7 9.091% * 0.1189% (0.81 1.0 0.02 0.51) = 0.119% QG LYS+ 109 - HN LEU 7 9.091% * 0.0693% (0.47 1.0 0.02 0.02) = 0.069% HG3 ARG+ 47 - HN LEU 7 9.091% * 0.0693% (0.47 1.0 0.02 0.02) = 0.069% Peak 176 (5.38, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.759, support = 5.17, residual support = 14.4: HA LYS+ 21 - HN LEU 7 50.000% * 84.1776% (0.84 5.63 16.25) = 84.178% kept HA TYR 5 - HN LEU 7 50.000% * 15.8224% (0.33 2.69 4.40) = 15.822% kept Peak 177 (0.84, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 1.38, residual support = 4.53: QG2 ILE 9 - HN LEU 7 9.091% * 27.1195% (0.89 1.15 0.45) = 27.119% kept QD1 ILE 9 - HN LEU 7 9.091% * 22.3868% (0.81 1.05 0.45) = 22.387% kept QD1 LEU 50 - HN LEU 7 9.091% * 19.4427% (0.22 3.41 21.99) = 19.443% kept QG2 ILE 79 - HN LEU 7 9.091% * 18.5988% (0.96 0.73 0.16) = 18.599% kept HG LEU 71 - HN LEU 7 9.091% * 8.7825% (0.89 0.37 0.02) = 8.782% kept QD2 LEU 61 - HN LEU 7 9.091% * 1.6781% (0.24 0.26 0.02) = 1.678% kept QG2 VAL 84 - HN LEU 7 9.091% * 0.5104% (0.97 0.02 0.02) = 0.510% QG2 VAL 39 - HN LEU 7 9.091% * 0.4839% (0.92 0.02 0.02) = 0.484% QG1 VAL 84 - HN LEU 7 9.091% * 0.4588% (0.87 0.02 0.02) = 0.459% QD1 LEU 68 - HN LEU 7 9.091% * 0.2896% (0.55 0.02 0.02) = 0.290% QD2 LEU 37 - HN LEU 7 9.091% * 0.2490% (0.47 0.02 0.02) = 0.249% Peak 178 (2.77, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.813, support = 3.7, residual support = 21.9: HB2 ASP- 6 - HN LEU 7 25.000% * 80.4720% (0.89 4.08 26.60) = 80.472% kept HB2 TYR 5 - HN LEU 7 25.000% * 10.4461% (0.13 3.61 4.40) = 10.446% kept QB ASN 88 - HN LEU 7 25.000% * 8.7716% (0.92 0.43 0.28) = 8.772% kept HG2 GLU- 36 - HN LEU 7 25.000% * 0.3103% (0.70 0.02 0.02) = 0.310% Peak 179 (5.16, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.893, support = 5.13, residual support = 73.8: O HA LEU 7 - HN LEU 7 50.000% * 99.9594% (0.89 10.0 5.14 73.80) = 99.959% kept HA PHE 51 - HN LEU 7 50.000% * 0.0406% (0.36 1.0 0.02 2.63) = 0.041% Peak 180 (2.60, 8.92, 125.25 ppm): 8 chemical-shift based assignments, quality = 0.832, support = 2.96, residual support = 13.8: HB3 ASP- 6 - HN LEU 7 12.500% * 45.8836% (0.84 3.79 26.60) = 45.884% kept HB3 TYR 5 - HN LEU 7 12.500% * 34.9428% (0.78 3.13 4.40) = 34.943% kept HB3 ASP- 75 - HN LEU 7 12.500% * 11.6061% (0.97 0.83 0.02) = 11.606% kept HB3 HIS 80 - HN LEU 7 12.500% * 6.7575% (0.93 0.50 0.12) = 6.758% kept HB3 ASP- 93 - HN LEU 7 12.500% * 0.2578% (0.89 0.02 0.02) = 0.258% QE LYS+ 99 - HN LEU 7 12.500% * 0.2333% (0.81 0.02 0.02) = 0.233% QB ASN 29 - HN LEU 7 12.500% * 0.2236% (0.78 0.02 0.02) = 0.224% QG MET 18 - HN LEU 7 12.500% * 0.0953% (0.33 0.02 0.02) = 0.095% Peak 181 (1.51, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.704, support = 3.48, residual support = 9.84: QD LYS+ 21 - HN LEU 7 11.111% * 48.1562% (0.74 4.88 16.25) = 48.156% kept QG2 THR 10 - HN LEU 7 11.111% * 19.7713% (0.91 1.63 0.61) = 19.771% kept HB2 LYS+ 21 - HN LEU 7 11.111% * 11.3490% (0.15 5.70 16.25) = 11.349% kept HG12 ILE 9 - HN LEU 7 11.111% * 10.9474% (0.87 0.95 0.45) = 10.947% kept HB3 LYS+ 58 - HN LEU 7 11.111% * 4.4527% (0.37 0.91 0.12) = 4.453% kept QD LYS+ 32 - HN LEU 7 11.111% * 4.3747% (0.92 0.36 0.02) = 4.375% kept QG LYS+ 33 - HN LEU 7 11.111% * 0.6454% (0.59 0.08 0.02) = 0.645% HB3 ARG+ 47 - HN LEU 7 11.111% * 0.1875% (0.70 0.02 0.02) = 0.188% QD LYS+ 118 - HN LEU 7 11.111% * 0.1158% (0.43 0.02 0.02) = 0.116% Peak 182 (8.75, 8.92, 125.25 ppm): 2 chemical-shift based assignments, quality = 0.469, support = 6.25, residual support = 10.2: HN LYS+ 20 - HN LEU 7 50.000% * 99.5525% (0.47 6.28 10.22) = 99.552% kept HN LYS+ 32 - HN LEU 7 50.000% * 0.4475% (0.67 0.02 0.02) = 0.448% Peak 183 (4.52, 8.92, 125.25 ppm): 11 chemical-shift based assignments, quality = 0.816, support = 2.15, residual support = 7.46: HA LYS+ 20 - HN LEU 7 9.091% * 72.7256% (0.84 2.76 10.22) = 72.726% kept HA PRO 23 - HN LEU 7 9.091% * 18.8464% (0.97 0.62 0.02) = 18.846% kept HB THR 10 - HN LEU 7 9.091% * 3.5350% (0.17 0.67 0.61) = 3.535% kept HB THR 11 - HN LEU 7 9.091% * 2.6102% (0.67 0.13 0.02) = 2.610% kept HA SER 45 - HN LEU 7 9.091% * 0.5066% (0.81 0.02 0.02) = 0.507% HA PHE 91 - HN LEU 7 9.091% * 0.4856% (0.78 0.02 1.00) = 0.486% HA THR 41 - HN LEU 7 9.091% * 0.3434% (0.55 0.02 0.02) = 0.343% HA ASP- 93 - HN LEU 7 9.091% * 0.3191% (0.51 0.02 0.02) = 0.319% HA MET 96 - HN LEU 7 9.091% * 0.2493% (0.40 0.02 0.02) = 0.249% HA TYR 100 - HN LEU 7 9.091% * 0.2276% (0.36 0.02 0.02) = 0.228% HA THR 14 - HN LEU 7 9.091% * 0.1512% (0.24 0.02 0.02) = 0.151% Peak 185 (8.11, 8.92, 125.25 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.16, residual support = 17.3: T HN GLU- 8 - HN LEU 7 14.286% * 83.3095% (0.74 10.00 3.73 20.77) = 83.310% kept T HN LEU 71 - HN LEU 7 14.286% * 13.1514% (0.67 10.00 0.35 0.02) = 13.151% kept HN LYS+ 119 - HN LEU 7 14.286% * 2.3443% (0.95 1.00 0.44 0.02) = 2.344% kept HN GLY 25 - HN LEU 7 14.286% * 0.9664% (0.40 1.00 0.43 0.02) = 0.966% HN THR 2 - HN LEU 7 14.286% * 0.1090% (0.97 1.00 0.02 0.02) = 0.109% HN THR 106 - HN LEU 7 14.286% * 0.0978% (0.87 1.00 0.02 0.02) = 0.098% HN ASP- 54 - HN LEU 7 14.286% * 0.0216% (0.19 1.00 0.02 0.02) = 0.022% Peak 187 (8.73, 8.73, 125.08 ppm): 1 diagonal assignment: HN LYS+ 20 - HN LYS+ 20 (0.89) kept Peak 188 (4.92, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.291, support = 9.02, residual support = 61.4: O HA GLU- 19 - HN LYS+ 20 33.333% * 92.7321% (0.30 10.0 9.54 66.17) = 92.732% kept HA ILE 48 - HN LYS+ 20 33.333% * 7.2215% (0.19 1.0 2.43 0.28) = 7.221% kept HA GLU- 60 - HN LYS+ 20 33.333% * 0.0464% (0.15 1.0 0.02 0.02) = 0.046% Peak 189 (1.34, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.772, support = 7.07, residual support = 103.7: O HB2 LYS+ 20 - HN LYS+ 20 9.091% * 58.9151% (0.84 10.0 8.07 125.77) = 58.915% kept HG2 LYS+ 20 - HN LYS+ 20 9.091% * 19.8590% (0.67 1.0 8.51 125.77) = 19.859% kept QG2 THR 10 - HN LYS+ 20 9.091% * 9.6447% (0.87 1.0 3.16 3.58) = 9.645% kept HB3 LYS+ 21 - HN LYS+ 20 9.091% * 3.6363% (0.17 1.0 6.11 111.29) = 3.636% kept HB3 LEU 35 - HN LYS+ 20 9.091% * 3.0004% (0.96 1.0 0.89 0.51) = 3.000% kept HG3 LYS+ 58 - HN LYS+ 20 9.091% * 2.4603% (0.74 1.0 0.95 0.50) = 2.460% kept HB3 LEU 7 - HN LYS+ 20 9.091% * 2.2866% (0.30 1.0 2.18 10.22) = 2.287% kept QG LYS+ 120 - HN LYS+ 20 9.091% * 0.0673% (0.96 1.0 0.02 0.02) = 0.067% HB3 LEU 28 - HN LYS+ 20 9.091% * 0.0589% (0.84 1.0 0.02 0.02) = 0.059% QG LYS+ 109 - HN LYS+ 20 9.091% * 0.0357% (0.51 1.0 0.02 0.02) = 0.036% HG3 ARG+ 47 - HN LYS+ 20 9.091% * 0.0357% (0.51 1.0 0.02 0.02) = 0.036% Peak 190 (1.12, 8.73, 125.08 ppm): 9 chemical-shift based assignments, quality = 0.826, support = 7.75, residual support = 112.8: O HB3 LYS+ 20 - HN LYS+ 20 11.111% * 65.9290% (0.92 10.0 8.28 125.77) = 65.929% kept HG3 LYS+ 20 - HN LYS+ 20 11.111% * 23.4812% (0.74 1.0 8.82 125.77) = 23.481% kept QG2 THR 10 - HN LYS+ 20 11.111% * 3.5065% (0.31 1.0 3.16 3.58) = 3.507% kept HG3 LYS+ 32 - HN LYS+ 20 11.111% * 3.4686% (0.40 1.0 2.42 7.51) = 3.469% kept QG2 THR 11 - HN LYS+ 20 11.111% * 1.7324% (0.63 1.0 0.77 0.02) = 1.732% kept HB3 LEU 68 - HN LYS+ 20 11.111% * 1.7204% (0.67 1.0 0.72 0.41) = 1.720% kept QG2 THR 2 - HN LYS+ 20 11.111% * 0.0582% (0.81 1.0 0.02 0.02) = 0.058% QG2 THR 14 - HN LYS+ 20 11.111% * 0.0558% (0.78 1.0 0.02 0.02) = 0.056% HG3 ARG+ 78 - HN LYS+ 20 11.111% * 0.0479% (0.67 1.0 0.02 0.11) = 0.048% Peak 191 (1.99, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.625, support = 5.25, residual support = 40.0: HB2 GLU- 19 - HN LYS+ 20 9.091% * 59.0802% (0.70 7.68 66.17) = 59.080% kept HB ILE 9 - HN LYS+ 20 9.091% * 13.1407% (0.43 2.77 5.80) = 13.141% kept HB2 LYS+ 33 - HN LYS+ 20 9.091% * 9.2203% (0.59 1.43 0.68) = 9.220% kept HG2 PRO 17 - HN LYS+ 20 9.091% * 7.2886% (0.95 0.70 0.02) = 7.289% kept HB3 LYS+ 34 - HN LYS+ 20 9.091% * 7.1883% (0.30 2.20 0.58) = 7.188% kept HG3 PRO 23 - HN LYS+ 20 9.091% * 1.3465% (0.36 0.34 0.16) = 1.346% kept HG3 MET 46 - HN LYS+ 20 9.091% * 1.0530% (0.24 0.40 0.02) = 1.053% kept HB2 MET 46 - HN LYS+ 20 9.091% * 0.8498% (0.15 0.52 0.02) = 0.850% HB3 GLU- 36 - HN LYS+ 20 9.091% * 0.5356% (0.36 0.13 0.02) = 0.536% HB3 MET 26 - HN LYS+ 20 9.091% * 0.1771% (0.81 0.02 0.02) = 0.177% QG MET 102 - HN LYS+ 20 9.091% * 0.1200% (0.55 0.02 0.02) = 0.120% Peak 192 (4.52, 8.73, 125.08 ppm): 12 chemical-shift based assignments, quality = 0.682, support = 6.81, residual support = 111.7: O HA LYS+ 20 - HN LYS+ 20 8.333% * 88.8013% (0.67 10.0 7.56 125.77) = 88.801% kept HB THR 11 - HN LYS+ 20 8.333% * 6.3439% (0.84 1.0 1.13 0.02) = 6.344% kept HA PRO 23 - HN LYS+ 20 8.333% * 3.2718% (0.89 1.0 0.55 0.16) = 3.272% kept HA ASP- 93 - HN LYS+ 20 8.333% * 1.1600% (0.70 1.0 0.25 0.79) = 1.160% kept HA SER 45 - HN LYS+ 20 8.333% * 0.0836% (0.63 1.0 0.02 0.02) = 0.084% HA PHE 91 - HN LYS+ 20 8.333% * 0.0784% (0.59 1.0 0.02 0.02) = 0.078% HA MET 96 - HN LYS+ 20 8.333% * 0.0784% (0.59 1.0 0.02 0.02) = 0.078% HA THR 14 - HN LYS+ 20 8.333% * 0.0531% (0.40 1.0 0.02 0.02) = 0.053% HA THR 41 - HN LYS+ 20 8.333% * 0.0485% (0.36 1.0 0.02 0.02) = 0.049% HA ASP- 90 - HN LYS+ 20 8.333% * 0.0322% (0.24 1.0 0.02 0.02) = 0.032% HA TYR 100 - HN LYS+ 20 8.333% * 0.0288% (0.22 1.0 0.02 1.34) = 0.029% HA THR 62 - HN LYS+ 20 8.333% * 0.0199% (0.15 1.0 0.02 0.11) = 0.020% Peak 193 (2.24, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.347, support = 0.934, residual support = 8.63: HB3 TYR 22 - HN LYS+ 20 14.286% * 30.6158% (0.27 1.41 27.87) = 30.616% kept HB2 GLN 49 - HN LYS+ 20 14.286% * 28.1077% (0.43 0.81 0.16) = 28.108% kept HG2 PRO 23 - HN LYS+ 20 14.286% * 17.6303% (0.22 1.02 0.16) = 17.630% kept HG2 GLN 49 - HN LYS+ 20 14.286% * 16.8364% (0.40 0.53 0.16) = 16.836% kept HB VAL 84 - HN LYS+ 20 14.286% * 4.0901% (0.33 0.15 0.02) = 4.090% kept HG2 MET 46 - HN LYS+ 20 14.286% * 1.4729% (0.92 0.02 0.02) = 1.473% kept QG GLU- 94 - HN LYS+ 20 14.286% * 1.2468% (0.78 0.02 0.02) = 1.247% kept Peak 194 (7.55, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.895, support = 11.1, residual support = 111.3: T HN LYS+ 21 - HN LYS+ 20 100.000% *100.0000% (0.89 10.00 11.15 111.29) = 100.000% kept Peak 195 (5.05, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.841, support = 1.49, residual support = 1.49: HA GLU- 8 - HN LYS+ 20 100.000% *100.0000% (0.84 1.49 1.49) = 100.000% kept Peak 196 (1.52, 8.73, 125.08 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 4.42, residual support = 51.9: QD LYS+ 21 - HN LYS+ 20 10.000% * 33.5257% (0.95 5.90 111.29) = 33.526% kept QD LYS+ 32 - HN LYS+ 20 10.000% * 20.5805% (0.95 3.62 7.51) = 20.580% kept QG2 THR 10 - HN LYS+ 20 10.000% * 16.9378% (0.90 3.16 3.58) = 16.938% kept HG12 ILE 9 - HN LYS+ 20 10.000% * 10.0811% (0.59 2.87 5.80) = 10.081% kept HD3 LYS+ 20 - HN LYS+ 20 10.000% * 9.3737% (0.19 8.17 125.77) = 9.374% kept QG LYS+ 33 - HN LYS+ 20 10.000% * 3.1032% (0.30 1.73 0.68) = 3.103% kept HB3 LYS+ 58 - HN LYS+ 20 10.000% * 2.8975% (0.41 1.19 0.50) = 2.898% kept QD LYS+ 118 - HN LYS+ 20 10.000% * 2.7951% (0.74 0.63 0.02) = 2.795% kept HB3 ARG+ 47 - HN LYS+ 20 10.000% * 0.6823% (0.40 0.29 0.02) = 0.682% HG LEU 61 - HN LYS+ 20 10.000% * 0.0229% (0.19 0.02 0.02) = 0.023% Peak 197 (0.85, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.81, support = 1.61, residual support = 3.88: QD1 ILE 9 - HN LYS+ 20 9.091% * 22.7238% (0.94 2.03 5.80) = 22.724% kept QG2 ILE 9 - HN LYS+ 20 9.091% * 20.9551% (0.87 2.01 5.80) = 20.955% kept QD1 LEU 68 - HN LYS+ 20 9.091% * 15.4500% (0.95 1.36 0.41) = 15.450% kept QD1 LEU 7 - HN LYS+ 20 9.091% * 12.1244% (0.43 2.33 10.22) = 12.124% kept QD1 LEU 50 - HN LYS+ 20 9.091% * 10.1713% (0.67 1.28 0.44) = 10.171% kept QD2 LEU 37 - HN LYS+ 20 9.091% * 8.6952% (0.92 0.79 0.02) = 8.695% kept QG1 VAL 84 - HN LYS+ 20 9.091% * 4.5134% (0.89 0.42 0.02) = 4.513% kept QG2 VAL 84 - HN LYS+ 20 9.091% * 3.1629% (0.63 0.42 0.02) = 3.163% kept HG LEU 71 - HN LYS+ 20 9.091% * 1.8619% (0.43 0.36 0.02) = 1.862% kept QG2 VAL 39 - HN LYS+ 20 9.091% * 0.2013% (0.84 0.02 0.02) = 0.201% QG2 ILE 79 - HN LYS+ 20 9.091% * 0.1407% (0.59 0.02 0.33) = 0.141% Peak 198 (8.88, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.301, support = 2.9, residual support = 3.45: HN MET 18 - HN LYS+ 20 33.333% * 52.9236% (0.36 3.08 4.64) = 52.924% kept HN TYR 5 - HN LYS+ 20 33.333% * 29.3102% (0.17 3.65 2.99) = 29.310% kept HN VAL 43 - HN LYS+ 20 33.333% * 17.7662% (0.33 1.14 0.63) = 17.766% kept Peak 200 (1.76, 8.73, 125.08 ppm): 11 chemical-shift based assignments, quality = 0.397, support = 4.58, residual support = 59.7: HD2 LYS+ 20 - HN LYS+ 20 9.091% * 46.7368% (0.27 7.73 125.77) = 46.737% kept QG2 THR 10 - HN LYS+ 20 9.091% * 21.1029% (0.30 3.16 3.58) = 21.103% kept HB3 LYS+ 58 - HN LYS+ 20 9.091% * 16.0084% (0.60 1.19 0.50) = 16.008% kept HD2 LYS+ 34 - HN LYS+ 20 9.091% * 13.8895% (0.81 0.76 0.58) = 13.889% kept QD1 LEU 71 - HN LYS+ 20 9.091% * 0.4350% (0.97 0.02 0.02) = 0.435% QB LYS+ 109 - HN LYS+ 20 9.091% * 0.4340% (0.97 0.02 0.02) = 0.434% QB ARG+ 78 - HN LYS+ 20 9.091% * 0.4311% (0.96 0.02 0.11) = 0.431% HB3 LEU 71 - HN LYS+ 20 9.091% * 0.3773% (0.84 0.02 0.02) = 0.377% HB2 LEU 37 - HN LYS+ 20 9.091% * 0.2814% (0.63 0.02 0.02) = 0.281% HB2 LEU 61 - HN LYS+ 20 9.091% * 0.1950% (0.43 0.02 0.02) = 0.195% HB3 LYS+ 66 - HN LYS+ 20 9.091% * 0.1085% (0.24 0.02 0.02) = 0.108% Peak 201 (9.13, 8.73, 125.08 ppm): 2 chemical-shift based assignments, quality = 0.918, support = 3.01, residual support = 5.44: HN ILE 9 - HN LYS+ 20 50.000% * 93.4834% (0.97 3.16 5.80) = 93.483% kept HN ILE 48 - HN LYS+ 20 50.000% * 6.5166% (0.22 0.99 0.28) = 6.517% kept Peak 202 (9.10, 9.11, 125.01 ppm): 1 diagonal assignment: HN ILE 48 - HN ILE 48 (0.55) kept Peak 203 (4.66, 9.11, 125.01 ppm): 7 chemical-shift based assignments, quality = 0.464, support = 6.36, residual support = 21.2: O HA ARG+ 47 - HN ILE 48 14.286% * 77.8115% (0.47 10.0 7.47 25.92) = 77.812% kept HA LEU 61 - HN ILE 48 14.286% * 13.5023% (0.56 1.0 2.88 7.16) = 13.502% kept HA MET 18 - HN ILE 48 14.286% * 5.4746% (0.31 1.0 2.14 1.19) = 5.475% kept HA PRO 17 - HN ILE 48 14.286% * 3.0638% (0.24 1.0 1.53 0.02) = 3.064% kept HA SER 67 - HN ILE 48 14.286% * 0.0938% (0.56 1.0 0.02 0.02) = 0.094% HA ASP- 15 - HN ILE 48 14.286% * 0.0270% (0.16 1.0 0.02 0.02) = 0.027% HA SER 27 - HN ILE 48 14.286% * 0.0270% (0.16 1.0 0.02 0.78) = 0.027% Peak 204 (2.16, 9.11, 125.01 ppm): 11 chemical-shift based assignments, quality = 0.572, support = 6.57, residual support = 112.5: O HB ILE 48 - HN ILE 48 9.091% * 97.3973% (0.58 10.0 6.73 115.48) = 97.397% kept HG3 GLU- 19 - HN ILE 48 9.091% * 1.5416% (0.22 1.0 0.84 0.38) = 1.542% kept HB2 GLU- 36 - HN ILE 48 9.091% * 0.7974% (0.54 1.0 0.18 0.02) = 0.797% QG GLU- 98 - HN ILE 48 9.091% * 0.0551% (0.33 1.0 0.02 0.02) = 0.055% QG GLU- 101 - HN ILE 48 9.091% * 0.0474% (0.28 1.0 0.02 0.02) = 0.047% HB2 LEU 68 - HN ILE 48 9.091% * 0.0366% (0.22 1.0 0.02 0.02) = 0.037% QG GLU- 89 - HN ILE 48 9.091% * 0.0271% (0.16 1.0 0.02 0.02) = 0.027% HG LEU 68 - HN ILE 48 9.091% * 0.0271% (0.16 1.0 0.02 0.02) = 0.027% HB2 MET 26 - HN ILE 48 9.091% * 0.0271% (0.16 1.0 0.02 0.02) = 0.027% HG3 GLU- 3 - HN ILE 48 9.091% * 0.0217% (0.13 1.0 0.02 1.83) = 0.022% HG2 GLU- 3 - HN ILE 48 9.091% * 0.0217% (0.13 1.0 0.02 1.83) = 0.022% Peak 205 (1.60, 9.11, 125.01 ppm): 12 chemical-shift based assignments, quality = 0.39, support = 4.38, residual support = 21.5: HB3 GLN 49 - HN ILE 48 8.333% * 46.8327% (0.47 5.92 36.24) = 46.833% kept HB3 LYS+ 58 - HN ILE 48 8.333% * 17.9259% (0.52 2.03 1.57) = 17.926% kept HG2 ARG+ 47 - HN ILE 48 8.333% * 15.6361% (0.15 6.34 25.92) = 15.636% kept QG2 THR 10 - HN ILE 48 8.333% * 8.7040% (0.42 1.23 0.68) = 8.704% kept HB2 LEU 57 - HN ILE 48 8.333% * 6.2270% (0.22 1.68 1.02) = 6.227% kept QD LYS+ 58 - HN ILE 48 8.333% * 3.1776% (0.13 1.44 1.57) = 3.178% kept HD3 LYS+ 34 - HN ILE 48 8.333% * 0.5411% (0.18 0.18 0.02) = 0.541% HG2 LYS+ 34 - HN ILE 48 8.333% * 0.4372% (0.15 0.18 0.02) = 0.437% HB3 LEU 37 - HN ILE 48 8.333% * 0.1959% (0.58 0.02 0.02) = 0.196% QD LYS+ 66 - HN ILE 48 8.333% * 0.1651% (0.49 0.02 0.02) = 0.165% HB VAL 73 - HN ILE 48 8.333% * 0.0962% (0.28 0.02 0.02) = 0.096% QB ARG+ 115 - HN ILE 48 8.333% * 0.0610% (0.18 0.02 0.02) = 0.061% Peak 206 (1.32, 9.11, 125.01 ppm): 11 chemical-shift based assignments, quality = 0.391, support = 3.45, residual support = 51.6: HG12 ILE 48 - HN ILE 48 9.091% * 39.2196% (0.31 6.53 115.48) = 39.220% kept HB3 LYS+ 21 - HN ILE 48 9.091% * 22.0180% (0.52 2.15 22.74) = 22.018% kept QG2 THR 10 - HN ILE 48 9.091% * 11.9720% (0.50 1.23 0.68) = 11.972% kept HG3 LYS+ 58 - HN ILE 48 9.091% * 10.6290% (0.47 1.16 1.57) = 10.629% kept HG2 LYS+ 20 - HN ILE 48 9.091% * 5.8645% (0.51 0.59 0.28) = 5.864% kept QG LYS+ 21 - HN ILE 48 9.091% * 4.3105% (0.13 1.70 22.74) = 4.311% kept HB3 LEU 35 - HN ILE 48 9.091% * 3.4313% (0.26 0.67 0.14) = 3.431% kept HB2 LYS+ 20 - HN ILE 48 9.091% * 1.7514% (0.09 0.99 0.28) = 1.751% kept HB3 LEU 28 - HN ILE 48 9.091% * 0.5903% (0.09 0.34 0.02) = 0.590% QG LYS+ 92 - HN ILE 48 9.091% * 0.1112% (0.28 0.02 0.02) = 0.111% QG LYS+ 120 - HN ILE 48 9.091% * 0.1024% (0.26 0.02 0.02) = 0.102% Peak 207 (0.76, 9.11, 125.01 ppm): 3 chemical-shift based assignments, quality = 0.428, support = 4.8, residual support = 69.4: QG2 ILE 48 - HN ILE 48 33.333% * 57.9249% (0.35 6.71 115.48) = 57.925% kept QD1 LEU 61 - HN ILE 48 33.333% * 34.4025% (0.58 2.44 7.16) = 34.403% kept QD2 LEU 35 - HN ILE 48 33.333% * 7.6726% (0.31 1.02 0.14) = 7.673% kept Peak 208 (4.95, 9.11, 125.01 ppm): 3 chemical-shift based assignments, quality = 0.583, support = 6.96, residual support = 110.1: O HA ILE 48 - HN ILE 48 33.333% * 95.3137% (0.58 10.0 7.25 115.48) = 95.314% kept HA GLU- 19 - HN ILE 48 33.333% * 4.6099% (0.56 1.0 1.00 0.38) = 4.610% kept HA ASP- 6 - HN ILE 48 33.333% * 0.0763% (0.47 1.0 0.02 1.52) = 0.076% Peak 209 (1.16, 9.11, 125.01 ppm): 7 chemical-shift based assignments, quality = 0.284, support = 3.85, residual support = 60.5: HG13 ILE 48 - HN ILE 48 14.286% * 52.0724% (0.15 6.53 115.48) = 52.072% kept HB3 LEU 57 - HN ILE 48 14.286% * 27.2156% (0.55 0.90 1.02) = 27.216% kept QG2 THR 10 - HN ILE 48 14.286% * 16.9198% (0.25 1.23 0.68) = 16.920% kept QG2 THR 111 - HN ILE 48 14.286% * 2.6040% (0.58 0.08 0.02) = 2.604% kept HG2 ARG+ 74 - HN ILE 48 14.286% * 0.6384% (0.58 0.02 0.02) = 0.638% QG LYS+ 118 - HN ILE 48 14.286% * 0.2868% (0.26 0.02 0.02) = 0.287% QG2 THR 42 - HN ILE 48 14.286% * 0.2630% (0.24 0.02 0.02) = 0.263% Peak 210 (0.64, 9.11, 125.01 ppm): 3 chemical-shift based assignments, quality = 0.473, support = 5.71, residual support = 96.8: QD1 ILE 48 - HN ILE 48 33.333% * 83.6761% (0.49 6.53 115.48) = 83.676% kept QD1 LEU 31 - HN ILE 48 33.333% * 16.1977% (0.40 1.54 0.95) = 16.198% kept QB ALA 24 - HN ILE 48 33.333% * 0.1262% (0.24 0.02 0.02) = 0.126% Peak 211 (1.47, 9.11, 125.01 ppm): 9 chemical-shift based assignments, quality = 0.372, support = 3.11, residual support = 16.2: HB3 ARG+ 47 - HN ILE 48 11.111% * 33.0994% (0.16 6.16 25.92) = 33.099% kept HB2 LYS+ 21 - HN ILE 48 11.111% * 32.2941% (0.52 1.86 22.74) = 32.294% kept QG2 THR 10 - HN ILE 48 11.111% * 23.3200% (0.57 1.23 0.68) = 23.320% kept HB3 LYS+ 58 - HN ILE 48 11.111% * 8.6065% (0.13 2.03 1.57) = 8.607% kept QG LYS+ 33 - HN ILE 48 11.111% * 2.1284% (0.22 0.29 1.05) = 2.128% kept HG12 ILE 79 - HN ILE 48 11.111% * 0.3464% (0.52 0.02 0.02) = 0.346% HG2 ARG+ 78 - HN ILE 48 11.111% * 0.0860% (0.13 0.02 0.02) = 0.086% HG12 ILE 9 - HN ILE 48 11.111% * 0.0596% (0.09 0.02 0.02) = 0.060% HG13 ILE 9 - HN ILE 48 11.111% * 0.0596% (0.09 0.02 0.02) = 0.060% Peak 212 (1.83, 9.11, 125.01 ppm): 10 chemical-shift based assignments, quality = 0.441, support = 2.04, residual support = 2.8: HB2 LEU 50 - HN ILE 48 10.000% * 34.7938% (0.49 2.92 3.60) = 34.794% kept HB3 MET 46 - HN ILE 48 10.000% * 28.1047% (0.47 2.46 4.38) = 28.105% kept HG2 LYS+ 32 - HN ILE 48 10.000% * 9.0040% (0.54 0.68 0.81) = 9.004% kept HB2 LEU 35 - HN ILE 48 10.000% * 8.2445% (0.55 0.61 0.14) = 8.245% kept HB3 LYS+ 58 - HN ILE 48 10.000% * 7.1265% (0.14 2.03 1.57) = 7.127% kept HG LEU 35 - HN ILE 48 10.000% * 4.2422% (0.55 0.31 0.14) = 4.242% kept QG2 THR 10 - HN ILE 48 10.000% * 2.9880% (0.10 1.23 0.68) = 2.988% kept QB LYS+ 32 - HN ILE 48 10.000% * 2.4704% (0.16 0.62 0.81) = 2.470% kept HB VAL 82 - HN ILE 48 10.000% * 1.8251% (0.16 0.46 4.22) = 1.825% kept HG3 PRO 17 - HN ILE 48 10.000% * 1.2009% (0.15 0.34 0.02) = 1.201% kept Peak 213 (2.35, 9.11, 125.01 ppm): 1 chemical-shift based assignment, quality = 0.552, support = 0.885, residual support = 3.43: HG2 GLU- 60 - HN ILE 48 100.000% *100.0000% (0.55 0.88 3.43) = 100.000% kept Peak 214 (3.02, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.356, support = 3.68, residual support = 14.1: HD3 ARG+ 47 - HN ILE 48 25.000% * 51.3081% (0.15 5.88 25.92) = 51.308% kept HE2 LYS+ 58 - HN ILE 48 25.000% * 48.2013% (0.58 1.38 1.57) = 48.201% kept HB2 TYR 100 - HN ILE 48 25.000% * 0.3960% (0.33 0.02 0.02) = 0.396% HB2 ASP- 52 - HN ILE 48 25.000% * 0.0947% (0.08 0.02 0.02) = 0.095% Peak 215 (8.95, 9.11, 125.01 ppm): 2 chemical-shift based assignments, quality = 0.539, support = 0.334, residual support = 0.778: T HN SER 27 - HN ILE 48 50.000% * 99.9001% (0.54 10.00 0.33 0.78) = 99.900% kept HN LEU 7 - HN ILE 48 50.000% * 0.0999% (0.09 1.00 0.02 0.02) = 0.100% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 216 (4.80, 9.11, 125.01 ppm): 1 chemical-shift based assignment, quality = 0.564, support = 6.06, residual support = 36.2: HA GLN 49 - HN ILE 48 100.000% *100.0000% (0.56 6.06 36.24) = 100.000% kept Peak 219 (4.01, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 220 (8.23, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 221 (4.78, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 222 (0.86, 8.23, 124.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 223 (1.87, 8.38, 124.36 ppm): 10 chemical-shift based assignments, quality = 0.41, support = 1.47, residual support = 2.41: O QB GLU- 98 - HN GLU- 98 10.000% * 98.1938% (0.41 10.0 1.49 2.46) = 98.194% kept QB GLU- 101 - HN GLU- 98 10.000% * 1.0117% (0.25 1.0 0.25 0.02) = 1.012% kept HB2 LYS+ 69 - HN GLU- 98 10.000% * 0.1414% (0.45 1.0 0.02 0.02) = 0.141% QB GLU- 60 - HN GLU- 98 10.000% * 0.1398% (0.44 1.0 0.02 0.02) = 0.140% HB VAL 39 - HN GLU- 98 10.000% * 0.1142% (0.36 1.0 0.02 0.02) = 0.114% HB2 LYS+ 58 - HN GLU- 98 10.000% * 0.1142% (0.36 1.0 0.02 0.02) = 0.114% QB GLU- 89 - HN GLU- 98 10.000% * 0.1036% (0.33 1.0 0.02 0.02) = 0.104% HG3 PRO 17 - HN GLU- 98 10.000% * 0.0640% (0.20 1.0 0.02 0.02) = 0.064% QB LYS+ 32 - HN GLU- 98 10.000% * 0.0586% (0.18 1.0 0.02 0.02) = 0.059% HB VAL 82 - HN GLU- 98 10.000% * 0.0586% (0.18 1.0 0.02 0.02) = 0.059% Peak 224 (8.39, 8.38, 124.36 ppm): 1 diagonal assignment: HN GLU- 98 - HN GLU- 98 (0.43) kept Peak 225 (2.19, 8.38, 124.36 ppm): 13 chemical-shift based assignments, quality = 0.388, support = 1.57, residual support = 1.66: QG GLU- 98 - HN GLU- 98 7.692% * 67.4030% (0.39 2.20 2.46) = 67.403% kept HG3 GLU- 3 - HN GLU- 98 7.692% * 12.2717% (0.45 0.35 0.02) = 12.272% kept HG2 GLU- 3 - HN GLU- 98 7.692% * 12.2717% (0.45 0.35 0.02) = 12.272% kept HB2 MET 26 - HN GLU- 98 7.692% * 3.5296% (0.45 0.10 0.02) = 3.530% kept QG GLU- 89 - HN GLU- 98 7.692% * 0.7055% (0.45 0.02 0.02) = 0.705% HG LEU 68 - HN GLU- 98 7.692% * 0.7055% (0.45 0.02 0.02) = 0.705% HB2 LEU 68 - HN GLU- 98 7.692% * 0.6915% (0.44 0.02 0.02) = 0.692% HG3 GLU- 19 - HN GLU- 98 7.692% * 0.6915% (0.44 0.02 0.02) = 0.692% QG GLU- 101 - HN GLU- 98 7.692% * 0.6513% (0.41 0.02 0.02) = 0.651% HG3 GLU- 36 - HN GLU- 98 7.692% * 0.3994% (0.25 0.02 0.02) = 0.399% HB2 GLU- 36 - HN GLU- 98 7.692% * 0.3434% (0.22 0.02 0.02) = 0.343% HB ILE 48 - HN GLU- 98 7.692% * 0.1962% (0.12 0.02 0.02) = 0.196% HG2 PRO 23 - HN GLU- 98 7.692% * 0.1396% (0.09 0.02 0.02) = 0.140% Peak 227 (4.00, 8.38, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.449, support = 2.28, residual support = 8.06: O HA VAL 97 - HN GLU- 98 33.333% * 99.8524% (0.45 10.0 2.28 8.07) = 99.852% kept HA1 GLY 53 - HN GLU- 98 33.333% * 0.0990% (0.45 1.0 0.02 0.02) = 0.099% HA VAL 114 - HN GLU- 98 33.333% * 0.0486% (0.22 1.0 0.02 0.02) = 0.049% Peak 228 (4.23, 8.38, 124.36 ppm): 12 chemical-shift based assignments, quality = 0.333, support = 0.809, residual support = 1.04: HA LYS+ 99 - HN GLU- 98 8.333% * 43.3202% (0.29 1.28 2.39) = 43.320% kept HA GLU- 3 - HN GLU- 98 8.333% * 32.4735% (0.45 0.62 0.02) = 32.473% kept HA GLU- 101 - HN GLU- 98 8.333% * 10.5194% (0.36 0.25 0.02) = 10.519% kept HB THR 2 - HN GLU- 98 8.333% * 5.8745% (0.29 0.17 0.02) = 5.875% kept HA THR 2 - HN GLU- 98 8.333% * 3.8315% (0.08 0.42 0.02) = 3.832% kept HA ALA 116 - HN GLU- 98 8.333% * 1.0464% (0.45 0.02 0.02) = 1.046% kept HB THR 85 - HN GLU- 98 8.333% * 0.9921% (0.42 0.02 0.02) = 0.992% HA LYS+ 92 - HN GLU- 98 8.333% * 0.6784% (0.29 0.02 0.02) = 0.678% HA MET 26 - HN GLU- 98 8.333% * 0.4702% (0.20 0.02 0.02) = 0.470% HA GLU- 94 - HN GLU- 98 8.333% * 0.4702% (0.20 0.02 0.02) = 0.470% HA LEU 71 - HN GLU- 98 8.333% * 0.1618% (0.07 0.02 0.02) = 0.162% HA1 GLY 76 - HN GLU- 98 8.333% * 0.1618% (0.07 0.02 0.02) = 0.162% Peak 229 (2.02, 8.38, 124.36 ppm): 14 chemical-shift based assignments, quality = 0.333, support = 1.7, residual support = 4.65: HB VAL 97 - HN GLU- 98 7.143% * 46.9569% (0.31 2.41 8.07) = 46.957% kept QB LYS+ 99 - HN GLU- 98 7.143% * 35.7763% (0.42 1.34 2.39) = 35.776% kept QG MET 96 - HN GLU- 98 7.143% * 12.2930% (0.27 0.72 0.02) = 12.293% kept QG MET 102 - HN GLU- 98 7.143% * 1.0924% (0.22 0.08 0.02) = 1.092% kept HG3 GLU- 60 - HN GLU- 98 7.143% * 0.5468% (0.43 0.02 0.02) = 0.547% HB ILE 79 - HN GLU- 98 7.143% * 0.5360% (0.42 0.02 0.02) = 0.536% HB VAL 114 - HN GLU- 98 7.143% * 0.5081% (0.40 0.02 0.02) = 0.508% QB MET 18 - HN GLU- 98 7.143% * 0.4732% (0.38 0.02 0.02) = 0.473% HG3 MET 46 - HN GLU- 98 7.143% * 0.4732% (0.38 0.02 0.02) = 0.473% HB3 LYS+ 34 - HN GLU- 98 7.143% * 0.4330% (0.34 0.02 0.02) = 0.433% HB ILE 9 - HN GLU- 98 7.143% * 0.3436% (0.27 0.02 0.02) = 0.344% HG3 GLN 49 - HN GLU- 98 7.143% * 0.2329% (0.18 0.02 0.02) = 0.233% HB2 GLU- 19 - HN GLU- 98 7.143% * 0.1933% (0.15 0.02 0.02) = 0.193% HB3 MET 26 - HN GLU- 98 7.143% * 0.1413% (0.11 0.02 0.02) = 0.141% Peak 230 (7.85, 8.38, 124.36 ppm): 3 chemical-shift based assignments, quality = 0.44, support = 2.75, residual support = 8.06: T HN VAL 97 - HN GLU- 98 33.333% * 99.9075% (0.44 10.00 2.75 8.07) = 99.908% kept HN GLY 53 - HN GLU- 98 33.333% * 0.0577% (0.25 1.00 0.02 0.02) = 0.058% HN LYS+ 118 - HN GLU- 98 33.333% * 0.0348% (0.15 1.00 0.02 0.02) = 0.035% Peak 232 (4.69, 8.59, 124.22 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.99, residual support = 32.8: O HA MET 18 - HN GLU- 19 20.000% * 98.6226% (0.65 10.0 5.05 33.29) = 98.623% kept HA SER 27 - HN GLU- 19 20.000% * 1.0522% (0.90 1.0 0.15 0.02) = 1.052% kept HA ASN 88 - HN GLU- 19 20.000% * 0.1407% (0.92 1.0 0.02 0.02) = 0.141% HA ASP- 63 - HN GLU- 19 20.000% * 0.1273% (0.84 1.0 0.02 0.02) = 0.127% HA ASP- 52 - HN GLU- 19 20.000% * 0.0572% (0.38 1.0 0.02 0.02) = 0.057% Peak 233 (2.26, 8.59, 124.22 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 5.05, residual support = 57.4: HG2 GLU- 19 - HN GLU- 19 16.667% * 62.7552% (0.61 7.50 91.06) = 62.755% kept HB2 GLN 49 - HN GLU- 19 16.667% * 16.2389% (0.99 1.19 0.22) = 16.239% kept HB3 TYR 22 - HN GLU- 19 16.667% * 9.4455% (0.90 0.76 1.72) = 9.445% kept HB VAL 84 - HN GLU- 19 16.667% * 9.0305% (0.95 0.69 0.37) = 9.030% kept HG2 MET 46 - HN GLU- 19 16.667% * 2.4754% (0.34 0.53 0.12) = 2.475% kept QG GLU- 94 - HN GLU- 19 16.667% * 0.0546% (0.20 0.02 0.02) = 0.055% Peak 234 (2.57, 8.59, 124.22 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 4.94, residual support = 27.7: QG MET 18 - HN GLU- 19 16.667% * 82.4800% (0.87 5.50 33.29) = 82.480% kept HB3 TYR 5 - HN GLU- 19 16.667% * 17.0162% (0.41 2.39 1.33) = 17.016% kept HB3 ASP- 44 - HN GLU- 19 16.667% * 0.2238% (0.65 0.02 0.02) = 0.224% HB2 ASP- 90 - HN GLU- 19 16.667% * 0.1068% (0.31 0.02 0.02) = 0.107% HB3 ASP- 93 - HN GLU- 19 16.667% * 0.0962% (0.28 0.02 0.02) = 0.096% HB3 HIS 80 - HN GLU- 19 16.667% * 0.0770% (0.22 0.02 0.02) = 0.077% Peak 235 (4.92, 8.59, 124.22 ppm): 2 chemical-shift based assignments, quality = 0.339, support = 7.0, residual support = 89.8: O HA GLU- 19 - HN GLU- 19 50.000% * 98.5869% (0.34 10.0 7.10 91.06) = 98.587% kept HA ILE 48 - HN GLU- 19 50.000% * 1.4131% (0.22 1.0 0.44 0.38) = 1.413% kept Peak 237 (1.11, 8.59, 124.22 ppm): 9 chemical-shift based assignments, quality = 0.819, support = 4.84, residual support = 53.3: HG3 LYS+ 20 - HN GLU- 19 11.111% * 48.6538% (0.99 5.71 66.17) = 48.654% kept HB3 LYS+ 20 - HN GLU- 19 11.111% * 31.6028% (0.65 5.68 66.17) = 31.603% kept HG3 LYS+ 32 - HN GLU- 19 11.111% * 7.3869% (0.76 1.12 2.14) = 7.387% kept QG2 THR 11 - HN GLU- 19 11.111% * 6.2066% (0.95 0.76 0.02) = 6.207% kept QG2 THR 10 - HN GLU- 19 11.111% * 5.8718% (0.30 2.29 0.65) = 5.872% kept QG2 THR 2 - HN GLU- 19 11.111% * 0.0837% (0.49 0.02 0.02) = 0.084% QG2 THR 14 - HN GLU- 19 11.111% * 0.0771% (0.45 0.02 0.02) = 0.077% HG3 ARG+ 78 - HN GLU- 19 11.111% * 0.0586% (0.34 0.02 0.02) = 0.059% HB3 LEU 68 - HN GLU- 19 11.111% * 0.0586% (0.34 0.02 0.02) = 0.059% Peak 238 (8.58, 8.59, 124.22 ppm): 1 diagonal assignment: HN GLU- 19 - HN GLU- 19 (0.92) kept Peak 239 (6.71, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.858, support = 4.28, residual support = 36.1: QD TYR 5 - HN ASP- 6 50.000% * 76.5075% (0.89 5.03 46.82) = 76.507% kept QD PHE 51 - HN ASP- 6 50.000% * 23.4925% (0.75 1.85 1.06) = 23.493% kept Peak 240 (9.23, 9.24, 123.98 ppm): 1 diagonal assignment: HN ASP- 6 - HN ASP- 6 (0.72) kept Peak 241 (2.60, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.81, support = 4.8, residual support = 23.0: O HB3 ASP- 6 - HN ASP- 6 11.111% * 69.3758% (0.85 10.0 4.73 20.11) = 69.376% kept HB3 TYR 5 - HN ASP- 6 11.111% * 16.4480% (0.61 1.0 6.53 46.82) = 16.448% kept HB3 ASP- 75 - HN ASP- 6 11.111% * 12.6617% (0.89 1.0 3.48 10.69) = 12.662% kept QB ASN 29 - HN ASP- 6 11.111% * 1.2903% (0.80 1.0 0.39 0.02) = 1.290% kept QE LYS+ 99 - HN ASP- 6 11.111% * 0.0677% (0.82 1.0 0.02 0.02) = 0.068% HB3 HIS 80 - HN ASP- 6 11.111% * 0.0658% (0.80 1.0 0.02 0.02) = 0.066% HB3 ASP- 93 - HN ASP- 6 11.111% * 0.0613% (0.75 1.0 0.02 0.02) = 0.061% QG MET 18 - HN ASP- 6 11.111% * 0.0183% (0.22 1.0 0.02 0.12) = 0.018% HB3 ASP- 70 - HN ASP- 6 11.111% * 0.0113% (0.14 1.0 0.02 0.02) = 0.011% Peak 242 (5.40, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.859, support = 5.72, residual support = 43.6: O HA TYR 5 - HN ASP- 6 50.000% * 91.0881% (0.88 10.0 6.03 46.82) = 91.088% kept HA LYS+ 21 - HN ASP- 6 50.000% * 8.9119% (0.68 1.0 2.51 10.62) = 8.912% kept Peak 243 (2.78, 9.24, 123.98 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 5.34, residual support = 19.9: O HB2 ASP- 6 - HN ASP- 6 33.333% * 98.6996% (0.85 10.0 5.41 20.11) = 98.700% kept QB ASN 88 - HN ASP- 6 33.333% * 1.2682% (0.82 1.0 0.26 0.02) = 1.268% kept HG2 GLU- 36 - HN ASP- 6 33.333% * 0.0322% (0.28 1.0 0.02 0.02) = 0.032% Peak 244 (4.33, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.825, support = 4.1, residual support = 9.18: HA ASP- 75 - HN ASP- 6 11.111% * 85.8522% (0.86 4.71 10.69) = 85.852% kept HA LYS+ 69 - HN ASP- 6 11.111% * 7.8999% (0.80 0.47 0.02) = 7.900% kept HB2 SER 67 - HN ASP- 6 11.111% * 2.2926% (0.16 0.69 0.02) = 2.293% kept HA ASN 29 - HN ASP- 6 11.111% * 1.3283% (0.68 0.09 0.02) = 1.328% kept HA LYS+ 66 - HN ASP- 6 11.111% * 1.1971% (0.75 0.08 0.02) = 1.197% kept HA ALA 65 - HN ASP- 6 11.111% * 0.6700% (0.34 0.09 0.02) = 0.670% HA SER 95 - HN ASP- 6 11.111% * 0.3156% (0.75 0.02 0.02) = 0.316% HA ASP- 55 - HN ASP- 6 11.111% * 0.3025% (0.72 0.02 0.02) = 0.303% HA VAL 82 - HN ASP- 6 11.111% * 0.1418% (0.34 0.02 0.02) = 0.142% Peak 245 (4.96, 9.24, 123.98 ppm): 3 chemical-shift based assignments, quality = 0.881, support = 5.79, residual support = 19.0: O HA ASP- 6 - HN ASP- 6 33.333% * 93.9851% (0.89 10.0 6.09 20.11) = 93.985% kept HA ILE 48 - HN ASP- 6 33.333% * 4.8293% (0.72 1.0 1.28 1.52) = 4.829% kept HA GLU- 19 - HN ASP- 6 33.333% * 1.1856% (0.58 1.0 0.39 0.02) = 1.186% kept Peak 246 (0.82, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.415, support = 2.31, residual support = 10.5: QD2 LEU 7 - HN ASP- 6 11.111% * 39.1451% (0.25 4.62 26.60) = 39.145% kept QD2 LEU 61 - HN ASP- 6 11.111% * 22.0975% (0.88 0.74 0.18) = 22.098% kept QD2 LEU 28 - HN ASP- 6 11.111% * 13.4109% (0.30 1.29 0.19) = 13.411% kept QG2 ILE 79 - HN ASP- 6 11.111% * 10.3565% (0.37 0.83 0.02) = 10.357% kept QG2 ILE 9 - HN ASP- 6 11.111% * 4.7857% (0.16 0.90 0.02) = 4.786% kept QG2 VAL 84 - HN ASP- 6 11.111% * 4.7598% (0.34 0.42 0.02) = 4.760% kept HG LEU 71 - HN ASP- 6 11.111% * 3.8937% (0.51 0.23 0.02) = 3.894% kept QG1 VAL 84 - HN ASP- 6 11.111% * 1.4300% (0.14 0.30 0.02) = 1.430% kept QG2 VAL 39 - HN ASP- 6 11.111% * 0.1206% (0.18 0.02 0.02) = 0.121% Peak 247 (1.67, 9.24, 123.98 ppm): 8 chemical-shift based assignments, quality = 0.554, support = 3.29, residual support = 18.5: HG LEU 7 - HN ASP- 6 12.500% * 34.9400% (0.58 3.49 26.60) = 34.940% kept HB2 LEU 7 - HN ASP- 6 12.500% * 33.9363% (0.40 4.89 26.60) = 33.936% kept HB3 LYS+ 58 - HN ASP- 6 12.500% * 17.4047% (0.88 1.14 0.18) = 17.405% kept QG2 THR 10 - HN ASP- 6 12.500% * 13.1195% (0.48 1.59 0.81) = 13.119% kept QD LYS+ 99 - HN ASP- 6 12.500% * 0.2584% (0.75 0.02 0.02) = 0.258% QB LYS+ 118 - HN ASP- 6 12.500% * 0.2246% (0.65 0.02 0.02) = 0.225% QD LYS+ 119 - HN ASP- 6 12.500% * 0.0689% (0.20 0.02 0.02) = 0.069% QD LYS+ 120 - HN ASP- 6 12.500% * 0.0477% (0.14 0.02 0.02) = 0.048% Peak 249 (7.61, 9.24, 123.98 ppm): 5 chemical-shift based assignments, quality = 0.826, support = 3.23, residual support = 5.96: T HN TYR 77 - HN ASP- 6 20.000% * 51.6129% (0.88 10.00 1.89 1.54) = 51.613% kept T HN ASP- 75 - HN ASP- 6 20.000% * 48.2935% (0.78 10.00 4.68 10.69) = 48.294% kept HE21 GLN 56 - HN ASP- 6 20.000% * 0.0404% (0.65 1.00 0.02 0.02) = 0.040% HD21 ASN 88 - HN ASP- 6 20.000% * 0.0360% (0.58 1.00 0.02 0.02) = 0.036% HN PHE 16 - HN ASP- 6 20.000% * 0.0172% (0.28 1.00 0.02 0.02) = 0.017% Peak 250 (0.66, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.88, support = 2.74, residual support = 1.87: QD1 LEU 31 - HN ASP- 6 50.000% * 55.1226% (0.89 2.94 2.15) = 55.123% kept QD1 ILE 48 - HN ASP- 6 50.000% * 44.8774% (0.86 2.48 1.52) = 44.877% kept Peak 251 (1.30, 9.24, 123.98 ppm): 11 chemical-shift based assignments, quality = 0.73, support = 1.74, residual support = 5.83: QG LYS+ 21 - HN ASP- 6 9.091% * 27.0478% (0.72 2.54 10.62) = 27.048% kept HB3 LYS+ 21 - HN ASP- 6 9.091% * 22.1407% (0.75 1.99 10.62) = 22.141% kept QG2 THR 10 - HN ASP- 6 9.091% * 17.2623% (0.73 1.59 0.81) = 17.262% kept HG12 ILE 48 - HN ASP- 6 9.091% * 16.7412% (0.89 1.26 1.52) = 16.741% kept HB3 LEU 31 - HN ASP- 6 9.091% * 9.2082% (0.58 1.07 2.15) = 9.208% kept QG LYS+ 92 - HN ASP- 6 9.091% * 4.0695% (0.89 0.31 0.02) = 4.069% kept HG3 LYS+ 58 - HN ASP- 6 9.091% * 2.1426% (0.20 0.72 0.18) = 2.143% kept HG2 LYS+ 20 - HN ASP- 6 9.091% * 1.1571% (0.25 0.31 0.99) = 1.157% kept QG LYS+ 99 - HN ASP- 6 9.091% * 0.0822% (0.28 0.02 0.02) = 0.082% HG13 ILE 79 - HN ASP- 6 9.091% * 0.0822% (0.28 0.02 0.02) = 0.082% QB ALA 116 - HN ASP- 6 9.091% * 0.0664% (0.22 0.02 0.02) = 0.066% Peak 254 (8.74, 8.20, 123.95 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 8.5, residual support = 73.8: T HN LYS+ 32 - HN LEU 31 25.000% * 85.8361% (0.53 10.00 9.40 85.36) = 85.836% kept HN LYS+ 20 - HN LEU 31 25.000% * 13.6365% (0.52 1.00 3.21 3.64) = 13.636% kept HN LYS+ 32 - HN ARG+ 115 25.000% * 0.4352% (0.57 1.00 0.09 0.02) = 0.435% HN LYS+ 20 - HN ARG+ 115 25.000% * 0.0922% (0.57 1.00 0.02 0.02) = 0.092% Peak 256 (1.73, 8.37, 123.75 ppm): 15 chemical-shift based assignments, quality = 0.369, support = 3.66, residual support = 19.0: O HB VAL 4 - HN VAL 4 6.667% * 68.2274% (0.30 10.0 4.41 27.39) = 68.227% kept HB3 LYS+ 58 - HN VAL 4 6.667% * 16.4544% (0.67 1.0 2.16 1.11) = 16.454% kept QG2 THR 10 - HN VAL 4 6.667% * 10.3246% (0.32 1.0 2.82 0.71) = 10.325% kept HD2 LYS+ 33 - HN VAL 4 6.667% * 2.3128% (0.68 1.0 0.30 0.80) = 2.313% kept QB LYS+ 109 - HN VAL 4 6.667% * 1.0229% (0.25 1.0 0.37 1.14) = 1.023% kept QD LYS+ 109 - HN VAL 4 6.667% * 0.7290% (0.27 1.0 0.24 1.14) = 0.729% HB2 LEU 37 - HN VAL 4 6.667% * 0.1529% (0.68 1.0 0.02 0.02) = 0.153% HG LEU 37 - HN VAL 4 6.667% * 0.1374% (0.61 1.0 0.02 0.02) = 0.137% HD2 LYS+ 34 - HN VAL 4 6.667% * 0.1132% (0.50 1.0 0.02 0.62) = 0.113% QB LYS+ 120 - HN VAL 4 6.667% * 0.1132% (0.50 1.0 0.02 0.02) = 0.113% QB LYS+ 119 - HN VAL 4 6.667% * 0.1132% (0.50 1.0 0.02 0.02) = 0.113% HB3 LEU 71 - HN VAL 4 6.667% * 0.1052% (0.47 1.0 0.02 0.02) = 0.105% QB LYS+ 92 - HN VAL 4 6.667% * 0.0822% (0.36 1.0 0.02 0.02) = 0.082% QB ARG+ 78 - HN VAL 4 6.667% * 0.0617% (0.27 1.0 0.02 0.02) = 0.062% QD1 LEU 71 - HN VAL 4 6.667% * 0.0499% (0.22 1.0 0.02 0.02) = 0.050% Peak 257 (4.22, 8.37, 123.75 ppm): 12 chemical-shift based assignments, quality = 0.671, support = 3.03, residual support = 8.91: O HA GLU- 3 - HN VAL 4 8.333% * 92.2255% (0.68 10.0 3.21 9.66) = 92.226% kept HB THR 2 - HN VAL 4 8.333% * 3.7653% (0.84 1.0 0.66 0.02) = 3.765% kept HA THR 2 - HN VAL 4 8.333% * 3.3898% (0.40 1.0 1.25 0.02) = 3.390% kept HB THR 85 - HN VAL 4 8.333% * 0.1165% (0.86 1.0 0.02 0.02) = 0.116% HA LYS+ 99 - HN VAL 4 8.333% * 0.1142% (0.84 1.0 0.02 0.02) = 0.114% HA LYS+ 92 - HN VAL 4 8.333% * 0.1142% (0.84 1.0 0.02 0.02) = 0.114% HA ALA 116 - HN VAL 4 8.333% * 0.1047% (0.77 1.0 0.02 0.02) = 0.105% HA GLU- 101 - HN VAL 4 8.333% * 0.0541% (0.40 1.0 0.02 0.02) = 0.054% HA1 GLY 76 - HN VAL 4 8.333% * 0.0496% (0.36 1.0 0.02 0.02) = 0.050% HA THR 85 - HN VAL 4 8.333% * 0.0239% (0.18 1.0 0.02 0.02) = 0.024% HA MET 26 - HN VAL 4 8.333% * 0.0211% (0.16 1.0 0.02 0.22) = 0.021% HA GLU- 94 - HN VAL 4 8.333% * 0.0211% (0.16 1.0 0.02 0.02) = 0.021% Peak 258 (0.69, 8.37, 123.75 ppm): 6 chemical-shift based assignments, quality = 0.407, support = 3.26, residual support = 21.9: QG2 VAL 4 - HN VAL 4 16.667% * 39.9934% (0.43 3.60 27.39) = 39.993% kept QG1 VAL 4 - HN VAL 4 16.667% * 39.6412% (0.36 4.22 27.39) = 39.641% kept QG2 VAL 73 - HN VAL 4 16.667% * 11.2266% (0.47 0.93 0.44) = 11.227% kept QD1 LEU 57 - HN VAL 4 16.667% * 7.0158% (0.43 0.63 1.02) = 7.016% kept QD1 ILE 79 - HN VAL 4 16.667% * 1.7014% (0.43 0.15 0.59) = 1.701% kept QG1 VAL 82 - HN VAL 4 16.667% * 0.4217% (0.82 0.02 0.02) = 0.422% Peak 259 (8.86, 8.37, 123.75 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 4.54, residual support = 26.7: T HN TYR 5 - HN VAL 4 50.000% * 97.7461% (0.82 10.00 4.63 27.28) = 97.746% kept HN MET 18 - HN VAL 4 50.000% * 2.2539% (0.89 1.00 0.43 0.02) = 2.254% kept Peak 261 (8.34, 8.37, 123.75 ppm): 11 chemical-shift based assignments, quality = 0.782, support = 1.82, residual support = 3.79: T HN THR 11 - HN VAL 4 9.091% * 56.3047% (0.74 10.00 0.75 0.71) = 56.305% kept HN GLU- 3 - HN VAL 4 9.091% * 35.0419% (0.88 1.00 3.93 9.66) = 35.042% kept HN GLU- 101 - HN VAL 4 9.091% * 3.2650% (0.77 1.00 0.42 0.02) = 3.265% kept T HN ASP- 105 - HN VAL 4 9.091% * 1.7936% (0.89 10.00 0.02 0.02) = 1.794% kept HN GLN 56 - HN VAL 4 9.091% * 1.5358% (0.33 1.00 0.46 0.02) = 1.536% kept HN ASN 88 - HN VAL 4 9.091% * 1.1120% (0.89 1.00 0.12 0.02) = 1.112% kept T HN ASP- 104 - HN VAL 4 9.091% * 0.5548% (0.27 10.00 0.02 0.02) = 0.555% HN ASP- 112 - HN VAL 4 9.091% * 0.1559% (0.77 1.00 0.02 0.02) = 0.156% HN ASP- 83 - HN VAL 4 9.091% * 0.1559% (0.77 1.00 0.02 0.02) = 0.156% HN LEU 28 - HN VAL 4 9.091% * 0.0448% (0.22 1.00 0.02 0.02) = 0.045% HN VAL 39 - HN VAL 4 9.091% * 0.0356% (0.18 1.00 0.02 0.02) = 0.036% Peak 262 (0.65, 8.86, 123.64 ppm): 3 chemical-shift based assignments, quality = 0.874, support = 3.2, residual support = 6.9: QD1 ILE 48 - HN TYR 5 33.333% * 52.9392% (1.00 3.40 4.14) = 52.939% kept QD1 LEU 31 - HN TYR 5 33.333% * 34.1531% (0.95 2.32 2.98) = 34.153% kept QB ALA 24 - HN TYR 5 33.333% * 12.9077% (0.18 4.73 28.63) = 12.908% kept Peak 263 (1.70, 8.86, 123.64 ppm): 9 chemical-shift based assignments, quality = 0.768, support = 3.63, residual support = 14.8: HB VAL 4 - HN TYR 5 11.111% * 49.6347% (0.90 4.25 27.28) = 49.635% kept QG2 THR 10 - HN TYR 5 11.111% * 26.8676% (0.44 4.67 2.92) = 26.868% kept HB3 LYS+ 58 - HN TYR 5 11.111% * 17.2296% (0.90 1.47 2.61) = 17.230% kept QB LYS+ 92 - HN TYR 5 11.111% * 3.5153% (0.84 0.32 0.02) = 3.515% kept QD LYS+ 109 - HN TYR 5 11.111% * 2.1205% (0.92 0.18 0.19) = 2.121% kept QB LYS+ 119 - HN TYR 5 11.111% * 0.1790% (0.69 0.02 0.02) = 0.179% QB LYS+ 120 - HN TYR 5 11.111% * 0.1790% (0.69 0.02 0.02) = 0.179% HG LEU 37 - HN TYR 5 11.111% * 0.1475% (0.57 0.02 0.02) = 0.148% HD2 LYS+ 33 - HN TYR 5 11.111% * 0.1268% (0.49 0.02 0.86) = 0.127% Peak 264 (2.60, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.877, support = 5.0, residual support = 91.3: O HB3 TYR 5 - HN TYR 5 12.500% * 80.1236% (0.90 10.0 5.65 103.80) = 80.124% kept HB3 ASP- 6 - HN TYR 5 12.500% * 10.5518% (0.76 1.0 3.09 46.82) = 10.552% kept HB3 ASP- 75 - HN TYR 5 12.500% * 8.1092% (0.97 1.0 1.88 39.88) = 8.109% kept QG MET 18 - HN TYR 5 12.500% * 0.9124% (0.45 1.0 0.46 0.70) = 0.912% HB3 HIS 80 - HN TYR 5 12.500% * 0.0891% (1.00 1.0 0.02 3.18) = 0.089% HB3 ASP- 93 - HN TYR 5 12.500% * 0.0876% (0.98 1.0 0.02 0.02) = 0.088% QE LYS+ 99 - HN TYR 5 12.500% * 0.0649% (0.73 1.0 0.02 0.02) = 0.065% QB ASN 29 - HN TYR 5 12.500% * 0.0614% (0.69 1.0 0.02 0.02) = 0.061% Peak 265 (8.85, 8.86, 123.64 ppm): 1 diagonal assignment: HN TYR 5 - HN TYR 5 (0.92) kept Peak 266 (8.54, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.66, residual support = 12.6: T HN TYR 22 - HN TYR 5 50.000% * 99.9798% (0.98 10.00 5.66 12.64) = 99.980% kept HN GLU- 94 - HN TYR 5 50.000% * 0.0202% (0.20 1.00 0.02 0.02) = 0.020% Peak 267 (4.53, 8.86, 123.64 ppm): 11 chemical-shift based assignments, quality = 0.877, support = 2.27, residual support = 1.97: HA PRO 23 - HN TYR 5 9.091% * 49.5301% (0.99 3.36 1.91) = 49.530% kept HA LYS+ 20 - HN TYR 5 9.091% * 21.9729% (0.95 1.56 2.99) = 21.973% kept HB THR 11 - HN TYR 5 9.091% * 9.1002% (0.57 1.08 1.99) = 9.100% kept HA PHE 91 - HN TYR 5 9.091% * 7.2645% (0.90 0.54 0.02) = 7.264% kept HB THR 10 - HN TYR 5 9.091% * 6.1958% (0.25 1.67 2.92) = 6.196% kept HA SER 45 - HN TYR 5 9.091% * 4.9692% (0.92 0.36 0.02) = 4.969% kept HA ASP- 93 - HN TYR 5 9.091% * 0.4745% (0.41 0.08 0.02) = 0.474% HA THR 41 - HN TYR 5 9.091% * 0.2042% (0.69 0.02 0.02) = 0.204% HA TYR 100 - HN TYR 5 9.091% * 0.1447% (0.49 0.02 0.02) = 0.145% HA MET 96 - HN TYR 5 9.091% * 0.0918% (0.31 0.02 0.02) = 0.092% HA THR 14 - HN TYR 5 9.091% * 0.0521% (0.18 0.02 0.02) = 0.052% Peak 268 (2.76, 8.86, 123.64 ppm): 4 chemical-shift based assignments, quality = 0.422, support = 4.79, residual support = 89.3: O HB2 TYR 5 - HN TYR 5 25.000% * 75.8079% (0.38 10.0 5.21 103.80) = 75.808% kept HB2 ASP- 6 - HN TYR 5 25.000% * 22.6412% (0.61 1.0 3.70 46.82) = 22.641% kept HG2 GLU- 36 - HN TYR 5 25.000% * 0.9978% (0.98 1.0 0.10 0.55) = 0.998% QB ASN 88 - HN TYR 5 25.000% * 0.5531% (0.65 1.0 0.08 0.02) = 0.553% Peak 269 (6.71, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 0.97, support = 5.8, residual support = 81.7: QD TYR 5 - HN TYR 5 50.000% * 77.2383% (1.00 6.82 103.80) = 77.238% kept QD PHE 51 - HN TYR 5 50.000% * 22.7617% (0.87 2.32 6.82) = 22.762% kept Peak 270 (4.37, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.982, support = 4.5, residual support = 26.2: O HA VAL 4 - HN TYR 5 12.500% * 95.9448% (1.00 10.0 4.68 27.28) = 95.945% kept HB2 SER 67 - HN TYR 5 12.500% * 1.9739% (0.80 1.0 0.51 0.90) = 1.974% kept HA LYS+ 58 - HN TYR 5 12.500% * 1.1067% (0.80 1.0 0.29 2.61) = 1.107% kept HA ALA 65 - HN TYR 5 12.500% * 0.8489% (0.53 1.0 0.34 0.02) = 0.849% HA ARG+ 110 - HN TYR 5 12.500% * 0.0622% (0.65 1.0 0.02 0.02) = 0.062% HA ASP- 70 - HN TYR 5 12.500% * 0.0297% (0.31 1.0 0.02 1.97) = 0.030% HA ASN 29 - HN TYR 5 12.500% * 0.0190% (0.20 1.0 0.02 0.02) = 0.019% HA LYS+ 66 - HN TYR 5 12.500% * 0.0148% (0.15 1.0 0.02 0.02) = 0.015% Peak 271 (5.40, 8.86, 123.64 ppm): 2 chemical-shift based assignments, quality = 0.95, support = 5.29, residual support = 94.2: O HA TYR 5 - HN TYR 5 50.000% * 90.6032% (0.97 10.0 5.58 103.80) = 90.603% kept HA LYS+ 21 - HN TYR 5 50.000% * 9.3968% (0.80 1.0 2.50 1.81) = 9.397% kept Peak 272 (0.84, 8.86, 123.64 ppm): 12 chemical-shift based assignments, quality = 0.761, support = 1.15, residual support = 2.7: QD1 LEU 50 - HN TYR 5 8.333% * 17.4639% (0.31 2.77 9.78) = 17.464% kept QG2 ILE 9 - HN TYR 5 8.333% * 17.2264% (0.98 0.86 0.84) = 17.226% kept QD1 ILE 9 - HN TYR 5 8.333% * 15.9162% (0.92 0.84 0.84) = 15.916% kept QG1 VAL 84 - HN TYR 5 8.333% * 15.0855% (0.97 0.77 0.27) = 15.085% kept QG2 ILE 79 - HN TYR 5 8.333% * 15.0636% (0.95 0.78 3.19) = 15.064% kept QG2 VAL 84 - HN TYR 5 8.333% * 8.5551% (0.97 0.43 0.27) = 8.555% kept QD2 LEU 61 - HN TYR 5 8.333% * 5.2330% (0.18 1.46 0.45) = 5.233% kept QD1 LEU 7 - HN TYR 5 8.333% * 3.3859% (0.15 1.07 4.40) = 3.386% kept QD2 LEU 37 - HN TYR 5 8.333% * 1.0435% (0.61 0.08 0.02) = 1.043% kept QG2 VAL 39 - HN TYR 5 8.333% * 0.4050% (0.99 0.02 0.02) = 0.405% HG LEU 71 - HN TYR 5 8.333% * 0.3413% (0.84 0.02 0.02) = 0.341% QD1 LEU 68 - HN TYR 5 8.333% * 0.2807% (0.69 0.02 34.20) = 0.281% Peak 273 (9.24, 8.86, 123.64 ppm): 3 chemical-shift based assignments, quality = 0.976, support = 4.34, residual support = 39.4: T HN ASP- 6 - HN TYR 5 33.333% * 79.8286% (0.98 10.00 4.78 46.82) = 79.829% kept HN GLY 76 - HN TYR 5 33.333% * 10.8509% (0.95 1.00 2.82 16.27) = 10.851% kept HN HIS 80 - HN TYR 5 33.333% * 9.3204% (0.98 1.00 2.34 3.18) = 9.320% kept Peak 274 (2.26, 8.86, 123.64 ppm): 5 chemical-shift based assignments, quality = 0.915, support = 0.892, residual support = 5.19: HB3 TYR 22 - HN TYR 5 20.000% * 36.3700% (0.97 1.09 12.64) = 36.370% kept HB VAL 84 - HN TYR 5 20.000% * 27.2988% (0.99 0.79 0.27) = 27.299% kept HG2 GLU- 19 - HN TYR 5 20.000% * 24.6287% (0.73 0.98 1.33) = 24.629% kept HB2 GLN 49 - HN TYR 5 20.000% * 11.5295% (1.00 0.33 1.66) = 11.530% kept HG2 MET 46 - HN TYR 5 20.000% * 0.1729% (0.25 0.02 0.02) = 0.173% Peak 276 (1.29, 8.86, 123.64 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 3.14, residual support = 2.65: QG2 THR 10 - HN TYR 5 10.000% * 31.7831% (0.79 4.67 2.92) = 31.783% kept QG LYS+ 21 - HN TYR 5 10.000% * 28.3570% (1.00 3.29 1.81) = 28.357% kept HG12 ILE 48 - HN TYR 5 10.000% * 13.2593% (0.84 1.84 4.14) = 13.259% kept HB3 LEU 31 - HN TYR 5 10.000% * 13.1884% (0.97 1.59 2.98) = 13.188% kept HB3 LYS+ 21 - HN TYR 5 10.000% * 10.0216% (0.45 2.60 1.81) = 10.022% kept HG13 ILE 79 - HN TYR 5 10.000% * 2.5543% (0.69 0.43 3.19) = 2.554% kept QG LYS+ 92 - HN TYR 5 10.000% * 0.5794% (0.87 0.08 0.02) = 0.579% QG LYS+ 99 - HN TYR 5 10.000% * 0.1183% (0.69 0.02 0.02) = 0.118% QB ALA 116 - HN TYR 5 10.000% * 0.1045% (0.61 0.02 0.02) = 0.104% HG LEU 50 - HN TYR 5 10.000% * 0.0341% (0.20 0.02 9.78) = 0.034% Peak 277 (10.21, 8.11, 123.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 278 (1.34, 8.11, 123.66 ppm): 11 chemical-shift based assignments, quality = 0.892, support = 0.217, residual support = 0.116: HB2 LYS+ 20 - HN LYS+ 119 9.091% * 47.2482% (0.97 0.33 0.02) = 47.248% kept QG LYS+ 120 - HN LYS+ 119 9.091% * 24.0656% (0.85 0.19 0.42) = 24.066% kept QG2 THR 10 - HN LYS+ 119 9.091% * 13.9272% (0.89 0.10 0.02) = 13.927% kept HB3 LEU 28 - HN LYS+ 119 9.091% * 2.9014% (0.97 0.02 0.02) = 2.901% kept HB3 LEU 35 - HN LYS+ 119 9.091% * 2.5392% (0.85 0.02 0.02) = 2.539% kept HG3 ARG+ 47 - HN LYS+ 119 9.091% * 2.2371% (0.75 0.02 0.02) = 2.237% kept QG LYS+ 109 - HN LYS+ 119 9.091% * 2.2371% (0.75 0.02 0.02) = 2.237% kept HG3 LYS+ 58 - HN LYS+ 119 9.091% * 1.5401% (0.52 0.02 0.02) = 1.540% kept HB3 LEU 7 - HN LYS+ 119 9.091% * 1.5401% (0.52 0.02 0.02) = 1.540% kept HG2 LYS+ 20 - HN LYS+ 119 9.091% * 1.3124% (0.44 0.02 0.02) = 1.312% kept HG LEU 28 - HN LYS+ 119 9.091% * 0.4517% (0.15 0.02 0.02) = 0.452% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 279 (4.52, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.1, support = 0.976, residual support = 1.25: O HA PHE 91 - HN LYS+ 92 9.091% * 91.5247% (0.10 10.0 1.02 1.23) = 91.525% kept HA ASP- 93 - HN LYS+ 92 9.091% * 6.0171% (0.10 1.0 0.71 2.14) = 6.017% kept HA SER 45 - HN LYS+ 92 9.091% * 0.7780% (0.11 1.0 0.08 0.02) = 0.778% HA LYS+ 20 - HN LYS+ 92 9.091% * 0.7501% (0.11 1.0 0.08 0.02) = 0.750% HA PRO 23 - HN LYS+ 92 9.091% * 0.2523% (0.15 1.0 0.02 0.02) = 0.252% HB THR 11 - HN LYS+ 92 9.091% * 0.2094% (0.12 1.0 0.02 0.02) = 0.209% HA MET 96 - HN LYS+ 92 9.091% * 0.1376% (0.08 1.0 0.02 0.02) = 0.138% HA THR 41 - HN LYS+ 92 9.091% * 0.1172% (0.07 1.0 0.02 0.02) = 0.117% HA THR 14 - HN LYS+ 92 9.091% * 0.0892% (0.05 1.0 0.02 0.02) = 0.089% HA TYR 100 - HN LYS+ 92 9.091% * 0.0727% (0.04 1.0 0.02 0.02) = 0.073% HA ASP- 90 - HN LYS+ 92 9.091% * 0.0517% (0.03 1.0 0.02 0.02) = 0.052% Not enough quality. Peak unassigned. Peak 280 (1.66, 8.05, 124.02 ppm): 10 chemical-shift based assignments, quality = 0.13, support = 0.242, residual support = 0.0196: HB3 LYS+ 58 - HN LYS+ 92 10.000% * 46.4796% (0.15 0.38 0.02) = 46.480% kept QG2 THR 10 - HN LYS+ 92 10.000% * 15.1544% (0.08 0.22 0.02) = 15.154% kept QD LYS+ 99 - HN LYS+ 92 10.000% * 11.9443% (0.15 0.10 0.02) = 11.944% kept HG LEU 7 - HN LYS+ 92 10.000% * 11.6876% (0.13 0.11 0.02) = 11.688% kept HB2 LEU 7 - HN LYS+ 92 10.000% * 9.1784% (0.11 0.10 0.02) = 9.178% kept QB LYS+ 118 - HN LYS+ 92 10.000% * 2.3442% (0.14 0.02 0.02) = 2.344% kept QD LYS+ 119 - HN LYS+ 92 10.000% * 1.1110% (0.07 0.02 0.02) = 1.111% kept QD LYS+ 120 - HN LYS+ 92 10.000% * 0.8453% (0.05 0.02 0.02) = 0.845% QD LYS+ 92 - HN LYS+ 92 10.000% * 0.7649% (0.05 0.02 0.96) = 0.765% HB2 ARG+ 47 - HN LYS+ 92 10.000% * 0.4904% (0.03 0.02 0.02) = 0.490% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 281 (8.04, 8.05, 124.02 ppm): 1 diagonal assignment: HN LYS+ 92 - HN LYS+ 92 (0.15) kept Peak 282 (1.29, 8.05, 124.02 ppm): 10 chemical-shift based assignments, quality = 0.119, support = 0.155, residual support = 0.339: QG2 THR 10 - HN LYS+ 92 10.000% * 35.2003% (0.12 0.22 0.02) = 35.200% kept QG LYS+ 92 - HN LYS+ 92 10.000% * 32.4599% (0.13 0.19 0.96) = 32.460% kept QG LYS+ 99 - HN LYS+ 92 10.000% * 12.9807% (0.11 0.09 0.02) = 12.981% kept QG LYS+ 21 - HN LYS+ 92 10.000% * 4.0364% (0.15 0.02 0.24) = 4.036% kept HB3 LEU 31 - HN LYS+ 92 10.000% * 3.9652% (0.15 0.02 0.02) = 3.965% kept HG12 ILE 48 - HN LYS+ 92 10.000% * 3.2393% (0.12 0.02 0.02) = 3.239% kept HG13 ILE 79 - HN LYS+ 92 10.000% * 2.9375% (0.11 0.02 0.02) = 2.938% kept QB ALA 116 - HN LYS+ 92 10.000% * 2.6170% (0.10 0.02 0.02) = 2.617% kept HB3 LYS+ 21 - HN LYS+ 92 10.000% * 1.6631% (0.06 0.02 0.24) = 1.663% kept HG LEU 50 - HN LYS+ 92 10.000% * 0.9006% (0.03 0.02 0.02) = 0.901% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 285 (4.22, 8.05, 124.02 ppm): 11 chemical-shift based assignments, quality = 0.113, support = 0.984, residual support = 0.949: O HA LYS+ 92 - HN LYS+ 92 9.091% * 98.3786% (0.11 10.0 1.00 0.96) = 98.379% kept HB THR 85 - HN LYS+ 92 9.091% * 0.2552% (0.15 1.0 0.02 0.02) = 0.255% HA ALA 116 - HN LYS+ 92 9.091% * 0.2552% (0.15 1.0 0.02 0.02) = 0.255% HA GLU- 3 - HN LYS+ 92 9.091% * 0.2435% (0.14 1.0 0.02 0.02) = 0.244% HB THR 2 - HN LYS+ 92 9.091% * 0.1968% (0.11 1.0 0.02 0.02) = 0.197% HA LYS+ 99 - HN LYS+ 92 9.091% * 0.1968% (0.11 1.0 0.02 0.02) = 0.197% HA GLU- 101 - HN LYS+ 92 9.091% * 0.1769% (0.10 1.0 0.02 0.02) = 0.177% HA MET 26 - HN LYS+ 92 9.091% * 0.0878% (0.05 1.0 0.02 0.02) = 0.088% HA GLU- 94 - HN LYS+ 92 9.091% * 0.0878% (0.05 1.0 0.02 0.02) = 0.088% HA THR 2 - HN LYS+ 92 9.091% * 0.0642% (0.04 1.0 0.02 0.02) = 0.064% HA1 GLY 76 - HN LYS+ 92 9.091% * 0.0573% (0.03 1.0 0.02 0.02) = 0.057% Not enough quality. Peak unassigned. Peak 287 (3.02, 8.05, 124.02 ppm): 3 chemical-shift based assignments, quality = 0.0793, support = 0.0877, residual support = 0.02: HB2 TYR 100 - HN LYS+ 92 33.333% * 55.0862% (0.07 0.10 0.02) = 55.086% kept HD3 ARG+ 47 - HN LYS+ 92 33.333% * 23.4862% (0.03 0.11 0.02) = 23.486% kept HE2 LYS+ 58 - HN LYS+ 92 33.333% * 21.4277% (0.15 0.02 0.02) = 21.428% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 288 (4.77, 8.05, 124.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 294 (7.87, 7.88, 123.47 ppm): 1 diagonal assignment: HN LYS+ 118 - HN LYS+ 118 (0.24) kept Peak 295 (4.56, 7.88, 123.47 ppm): 5 chemical-shift based assignments, quality = 0.113, support = 0.02, residual support = 0.02: HB THR 10 - HN LYS+ 118 20.000% * 35.0828% (0.17 0.02 0.02) = 35.083% kept HA TYR 100 - HN LYS+ 118 20.000% * 21.6605% (0.11 0.02 0.02) = 21.660% kept HA ASP- 112 - HN LYS+ 118 20.000% * 14.9119% (0.07 0.02 0.02) = 14.912% kept HA ASP- 105 - HN LYS+ 118 20.000% * 14.9119% (0.07 0.02 0.02) = 14.912% kept HA THR 41 - HN LYS+ 118 20.000% * 13.4330% (0.07 0.02 0.02) = 13.433% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 296 (4.12, 7.88, 123.47 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 0.02, residual support = 0.02: HA LYS+ 119 - HN LYS+ 118 16.667% * 29.8727% (0.24 0.02 0.02) = 29.873% kept HA LYS+ 34 - HN LYS+ 118 16.667% * 26.8503% (0.21 0.02 0.02) = 26.850% kept HA1 GLY 72 - HN LYS+ 118 16.667% * 19.3678% (0.15 0.02 0.02) = 19.368% kept HA ARG+ 115 - HN LYS+ 118 16.667% * 13.4227% (0.11 0.02 0.02) = 13.423% kept HA LYS+ 120 - HN LYS+ 118 16.667% * 5.2433% (0.04 0.02 0.02) = 5.243% kept HA THR 106 - HN LYS+ 118 16.667% * 5.2433% (0.04 0.02 0.02) = 5.243% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 297 (1.54, 7.88, 123.47 ppm): 9 chemical-shift based assignments, quality = 0.194, support = 0.0789, residual support = 0.0228: QG2 THR 10 - HN LYS+ 118 11.111% * 52.8566% (0.21 0.13 0.02) = 52.857% kept HG LEU 61 - HN LYS+ 118 11.111% * 8.9795% (0.23 0.02 0.02) = 8.980% kept HD3 LYS+ 20 - HN LYS+ 118 11.111% * 8.9795% (0.23 0.02 0.02) = 8.980% kept HB3 LYS+ 69 - HN LYS+ 118 11.111% * 8.4566% (0.22 0.02 0.02) = 8.457% kept QD LYS+ 118 - HN LYS+ 118 11.111% * 6.2927% (0.16 0.02 0.02) = 6.293% kept HB3 LYS+ 58 - HN LYS+ 118 11.111% * 5.0767% (0.13 0.02 0.02) = 5.077% kept QD LYS+ 69 - HN LYS+ 118 11.111% * 4.1071% (0.11 0.02 0.02) = 4.107% kept QD LYS+ 21 - HN LYS+ 118 11.111% * 3.4382% (0.09 0.02 0.10) = 3.438% kept QD LYS+ 32 - HN LYS+ 118 11.111% * 1.8129% (0.05 0.02 0.02) = 1.813% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 298 (1.57, 8.26, 123.21 ppm): 13 chemical-shift based assignments, quality = 0.456, support = 2.68, residual support = 12.1: QD LYS+ 69 - HN ASP- 70 7.692% * 28.5691% (0.57 3.78 26.03) = 28.569% kept HB3 LYS+ 69 - HN ASP- 70 7.692% * 15.3656% (0.25 4.70 26.03) = 15.366% kept QG2 THR 10 - HN ASP- 70 7.692% * 13.3884% (0.54 1.88 1.37) = 13.388% kept HB3 LYS+ 58 - HN ASP- 70 7.692% * 10.7662% (0.47 1.74 1.03) = 10.766% kept HG2 ARG+ 47 - HN ASP- 70 7.692% * 10.5901% (0.48 1.67 1.52) = 10.590% kept QD LYS+ 58 - HN ASP- 70 7.692% * 6.7715% (0.50 1.02 1.03) = 6.771% kept HB2 LEU 57 - HN ASP- 70 7.692% * 5.8076% (0.37 1.18 0.02) = 5.808% kept QD LYS+ 66 - HN ASP- 70 7.692% * 4.0701% (0.12 2.67 2.76) = 4.070% kept HG3 LYS+ 34 - HN ASP- 70 7.692% * 2.8757% (0.61 0.36 0.02) = 2.876% kept HG LEU 61 - HN ASP- 70 7.692% * 1.6000% (0.18 0.66 0.60) = 1.600% kept QB ARG+ 115 - HN ASP- 70 7.692% * 0.1128% (0.43 0.02 0.02) = 0.113% HD3 LYS+ 20 - HN ASP- 70 7.692% * 0.0485% (0.18 0.02 0.02) = 0.048% HB3 GLN 49 - HN ASP- 70 7.692% * 0.0345% (0.13 0.02 0.02) = 0.035% Peak 299 (2.92, 8.26, 123.21 ppm): 12 chemical-shift based assignments, quality = 0.62, support = 4.17, residual support = 37.9: O HB2 ASP- 70 - HN ASP- 70 8.333% * 83.6142% (0.66 10.0 4.80 44.57) = 83.614% kept HB2 ASP- 30 - HN ASP- 70 8.333% * 3.3230% (0.66 1.0 0.79 7.83) = 3.323% kept HB3 PHE 16 - HN ASP- 70 8.333% * 3.2027% (0.65 1.0 0.77 0.02) = 3.203% kept HE3 LYS+ 33 - HN ASP- 70 8.333% * 2.5944% (0.35 1.0 1.18 7.56) = 2.594% kept HE3 LYS+ 58 - HN ASP- 70 8.333% * 2.5438% (0.22 1.0 1.78 1.03) = 2.544% kept HB2 ASP- 54 - HN ASP- 70 8.333% * 2.3484% (0.37 1.0 0.99 3.46) = 2.348% kept HD3 LYS+ 33 - HN ASP- 70 8.333% * 1.3901% (0.22 1.0 0.97 7.56) = 1.390% kept HB2 ASP- 63 - HN ASP- 70 8.333% * 0.8544% (0.66 1.0 0.20 0.50) = 0.854% HD3 ARG+ 74 - HN ASP- 70 8.333% * 0.0727% (0.57 1.0 0.02 0.02) = 0.073% HE2 LYS+ 33 - HN ASP- 70 8.333% * 0.0286% (0.22 1.0 0.02 7.56) = 0.029% HB2 PHE 51 - HN ASP- 70 8.333% * 0.0147% (0.12 1.0 0.02 0.63) = 0.015% HB3 TYR 107 - HN ASP- 70 8.333% * 0.0129% (0.10 1.0 0.02 0.02) = 0.013% Peak 300 (5.30, 8.26, 123.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 301 (4.38, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.503, support = 4.19, residual support = 39.1: O HA ASP- 70 - HN ASP- 70 12.500% * 85.0894% (0.50 10.0 4.64 44.57) = 85.089% kept HA LYS+ 58 - HN ASP- 70 12.500% * 8.1665% (0.65 1.0 1.48 1.03) = 8.167% kept HB2 SER 67 - HN ASP- 70 12.500% * 4.5545% (0.22 1.0 2.40 23.98) = 4.554% kept HA VAL 4 - HN ASP- 70 12.500% * 2.0095% (0.50 1.0 0.47 0.02) = 2.009% kept HA ARG+ 110 - HN ASP- 70 12.500% * 0.1104% (0.65 1.0 0.02 0.02) = 0.110% HA GLN 56 - HN ASP- 70 12.500% * 0.0278% (0.16 1.0 0.02 0.02) = 0.028% HA1 GLY 59 - HN ASP- 70 12.500% * 0.0248% (0.15 1.0 0.02 0.02) = 0.025% HA ALA 65 - HN ASP- 70 12.500% * 0.0172% (0.10 1.0 0.02 0.02) = 0.017% Peak 302 (2.63, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.631, support = 4.94, residual support = 40.3: O HB3 ASP- 70 - HN ASP- 70 12.500% * 90.1168% (0.64 10.0 5.30 44.57) = 90.117% kept HE2 LYS+ 32 - HN ASP- 70 12.500% * 8.8457% (0.65 1.0 1.91 1.86) = 8.846% kept QB ASP- 105 - HN ASP- 70 12.500% * 0.8520% (0.40 1.0 0.30 0.02) = 0.852% QB MET 102 - HN ASP- 70 12.500% * 0.0915% (0.65 1.0 0.02 0.02) = 0.092% QB ASP- 112 - HN ASP- 70 12.500% * 0.0384% (0.27 1.0 0.02 0.02) = 0.038% QB ASN 29 - HN ASP- 70 12.500% * 0.0208% (0.15 1.0 0.02 0.02) = 0.021% QE LYS+ 99 - HN ASP- 70 12.500% * 0.0185% (0.13 1.0 0.02 0.02) = 0.018% HB3 ASP- 6 - HN ASP- 70 12.500% * 0.0164% (0.12 1.0 0.02 0.02) = 0.016% Peak 303 (1.89, 8.26, 123.21 ppm): 11 chemical-shift based assignments, quality = 0.333, support = 3.26, residual support = 11.2: HB2 LYS+ 69 - HN ASP- 70 9.091% * 32.7570% (0.25 5.08 26.03) = 32.757% kept HB2 LYS+ 66 - HN ASP- 70 9.091% * 27.9439% (0.30 3.63 2.76) = 27.944% kept HB3 LYS+ 33 - HN ASP- 70 9.091% * 24.1529% (0.45 2.05 7.56) = 24.153% kept HB VAL 39 - HN ASP- 70 9.091% * 5.0606% (0.55 0.35 0.02) = 5.061% kept QB GLU- 89 - HN ASP- 70 9.091% * 4.2351% (0.59 0.27 0.02) = 4.235% kept HB2 LYS+ 58 - HN ASP- 70 9.091% * 3.8761% (0.10 1.46 1.03) = 3.876% kept QB GLU- 60 - HN ASP- 70 9.091% * 1.2239% (0.22 0.21 0.02) = 1.224% kept QB GLU- 101 - HN ASP- 70 9.091% * 0.3370% (0.65 0.02 0.02) = 0.337% QB GLU- 98 - HN ASP- 70 9.091% * 0.2361% (0.45 0.02 0.02) = 0.236% QB GLU- 94 - HN ASP- 70 9.091% * 0.1173% (0.22 0.02 0.02) = 0.117% HB3 GLN 56 - HN ASP- 70 9.091% * 0.0602% (0.12 0.02 0.02) = 0.060% Peak 305 (3.88, 8.26, 123.21 ppm): 9 chemical-shift based assignments, quality = 0.619, support = 3.53, residual support = 10.2: HA LEU 68 - HN ASP- 70 11.111% * 42.0758% (0.66 4.80 3.52) = 42.076% kept HB3 SER 67 - HN ASP- 70 11.111% * 33.8694% (0.65 3.94 23.98) = 33.869% kept HA LYS+ 33 - HN ASP- 70 11.111% * 7.2115% (0.43 1.27 7.56) = 7.211% kept HA1 GLY 108 - HN ASP- 70 11.111% * 5.8956% (0.62 0.71 0.02) = 5.896% kept HA VAL 39 - HN ASP- 70 11.111% * 4.6263% (0.53 0.66 0.02) = 4.626% kept HB3 SER 45 - HN ASP- 70 11.111% * 2.0836% (0.66 0.24 0.02) = 2.084% kept HB THR 41 - HN ASP- 70 11.111% * 1.8506% (0.48 0.29 0.02) = 1.851% kept QB SER 95 - HN ASP- 70 11.111% * 1.5706% (0.48 0.25 0.02) = 1.571% kept HA VAL 38 - HN ASP- 70 11.111% * 0.8167% (0.37 0.16 0.02) = 0.817% Peak 306 (8.25, 8.26, 123.21 ppm): 1 diagonal assignment: HN ASP- 70 - HN ASP- 70 (0.62) kept Peak 307 (1.74, 8.26, 123.21 ppm): 14 chemical-shift based assignments, quality = 0.442, support = 3.49, residual support = 19.4: HB3 LEU 71 - HN ASP- 70 7.143% * 42.4630% (0.53 4.99 29.24) = 42.463% kept QD1 LEU 71 - HN ASP- 70 7.143% * 21.6126% (0.32 4.18 29.24) = 21.613% kept HB3 LYS+ 58 - HN ASP- 70 7.143% * 13.3408% (0.48 1.74 1.03) = 13.341% kept QG2 THR 10 - HN ASP- 70 7.143% * 6.9925% (0.23 1.88 1.37) = 6.992% kept HD2 LYS+ 33 - HN ASP- 70 7.143% * 6.3343% (0.32 1.22 7.56) = 6.334% kept HB2 LEU 37 - HN ASP- 70 7.143% * 4.1907% (0.64 0.41 0.02) = 4.191% kept HD2 LYS+ 34 - HN ASP- 70 7.143% * 3.1780% (0.55 0.36 0.02) = 3.178% kept HG LEU 37 - HN ASP- 70 7.143% * 1.4497% (0.27 0.33 0.02) = 1.450% kept QB ARG+ 78 - HN ASP- 70 7.143% * 0.1204% (0.37 0.02 0.02) = 0.120% QB LYS+ 109 - HN ASP- 70 7.143% * 0.1119% (0.35 0.02 0.02) = 0.112% QB LYS+ 119 - HN ASP- 70 7.143% * 0.0656% (0.20 0.02 0.02) = 0.066% QB LYS+ 120 - HN ASP- 70 7.143% * 0.0656% (0.20 0.02 0.02) = 0.066% QB LYS+ 92 - HN ASP- 70 7.143% * 0.0421% (0.13 0.02 0.02) = 0.042% HB VAL 4 - HN ASP- 70 7.143% * 0.0328% (0.10 0.02 0.02) = 0.033% Peak 308 (7.27, 7.27, 123.17 ppm): 1 diagonal assignment: HN ASP- 63 - HN ASP- 63 (0.70) kept Peak 309 (8.82, 7.27, 123.17 ppm): 2 chemical-shift based assignments, quality = 0.637, support = 4.58, residual support = 17.7: T HN THR 62 - HN ASP- 63 50.000% * 99.9301% (0.64 10.00 4.58 17.75) = 99.930% kept HN ARG+ 78 - HN ASP- 63 50.000% * 0.0699% (0.45 1.00 0.02 0.02) = 0.070% Peak 310 (2.50, 7.27, 123.17 ppm): 4 chemical-shift based assignments, quality = 0.727, support = 4.02, residual support = 18.9: O HB3 ASP- 63 - HN ASP- 63 25.000% * 94.1964% (0.73 10.0 4.19 20.11) = 94.196% kept HB3 ASP- 30 - HN ASP- 63 25.000% * 5.7475% (0.71 1.0 1.25 0.02) = 5.748% kept QB MET 96 - HN ASP- 63 25.000% * 0.0324% (0.25 1.0 0.02 0.02) = 0.032% QB ASP- 15 - HN ASP- 63 25.000% * 0.0237% (0.18 1.0 0.02 0.02) = 0.024% Peak 311 (2.92, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.73, support = 3.58, residual support = 17.5: O HB2 ASP- 63 - HN ASP- 63 10.000% * 87.1406% (0.73 10.0 3.97 20.11) = 87.141% kept HB2 ASP- 70 - HN ASP- 63 10.000% * 5.1886% (0.73 1.0 1.19 0.50) = 5.189% kept HB3 PHE 16 - HN ASP- 63 10.000% * 4.2847% (0.71 1.0 1.02 0.02) = 4.285% kept HB2 ASP- 30 - HN ASP- 63 10.000% * 3.1231% (0.73 1.0 0.72 0.02) = 3.123% kept HD3 ARG+ 74 - HN ASP- 63 10.000% * 0.0806% (0.68 1.0 0.02 0.02) = 0.081% HB2 ASP- 54 - HN ASP- 63 10.000% * 0.0565% (0.48 1.0 0.02 0.02) = 0.056% HE3 LYS+ 33 - HN ASP- 63 10.000% * 0.0530% (0.45 1.0 0.02 0.02) = 0.053% HD3 LYS+ 33 - HN ASP- 63 10.000% * 0.0243% (0.20 1.0 0.02 0.02) = 0.024% HE2 LYS+ 33 - HN ASP- 63 10.000% * 0.0243% (0.20 1.0 0.02 0.02) = 0.024% HE3 LYS+ 58 - HN ASP- 63 10.000% * 0.0243% (0.20 1.0 0.02 0.02) = 0.024% Peak 312 (4.70, 7.27, 123.17 ppm): 5 chemical-shift based assignments, quality = 0.713, support = 3.92, residual support = 19.5: O HA ASP- 63 - HN ASP- 63 20.000% * 96.8045% (0.73 10.0 4.03 20.11) = 96.805% kept HA SER 27 - HN ASP- 63 20.000% * 2.2803% (0.36 1.0 0.96 0.02) = 2.280% kept HA ASN 88 - HN ASP- 63 20.000% * 0.8126% (0.70 1.0 0.18 0.02) = 0.813% HA ASP- 52 - HN ASP- 63 20.000% * 0.0782% (0.59 1.0 0.02 0.02) = 0.078% HA MET 18 - HN ASP- 63 20.000% * 0.0244% (0.18 1.0 0.02 0.02) = 0.024% Peak 313 (1.05, 7.27, 123.17 ppm): 4 chemical-shift based assignments, quality = 0.563, support = 2.3, residual support = 3.87: QD2 LEU 71 - HN ASP- 63 25.000% * 64.9173% (0.64 2.66 5.02) = 64.917% kept HB3 LEU 50 - HN ASP- 63 25.000% * 20.3523% (0.64 0.83 0.20) = 20.352% kept QG2 THR 10 - HN ASP- 63 25.000% * 14.5384% (0.14 2.80 3.93) = 14.538% kept QB ALA 81 - HN ASP- 63 25.000% * 0.1920% (0.25 0.02 0.02) = 0.192% Peak 314 (4.49, 7.27, 123.17 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 3.26, residual support = 17.7: O HA THR 62 - HN ASP- 63 12.500% * 99.5481% (0.73 10.0 3.27 17.75) = 99.548% kept HA ASP- 90 - HN ASP- 63 12.500% * 0.0927% (0.68 1.0 0.02 0.02) = 0.093% HA ALA 13 - HN ASP- 63 12.500% * 0.0927% (0.68 1.0 0.02 0.02) = 0.093% HA THR 14 - HN ASP- 63 12.500% * 0.0768% (0.56 1.0 0.02 0.02) = 0.077% HA MET 96 - HN ASP- 63 12.500% * 0.0569% (0.42 1.0 0.02 0.02) = 0.057% HA ASP- 44 - HN ASP- 63 12.500% * 0.0569% (0.42 1.0 0.02 0.02) = 0.057% HA ASP- 93 - HN ASP- 63 12.500% * 0.0450% (0.33 1.0 0.02 0.02) = 0.045% HB THR 11 - HN ASP- 63 12.500% * 0.0310% (0.23 1.0 0.02 0.54) = 0.031% Peak 315 (0.51, 7.27, 123.17 ppm): 1 chemical-shift based assignment, quality = 0.695, support = 3.41, residual support = 4.03: QD1 LEU 28 - HN ASP- 63 100.000% *100.0000% (0.70 3.41 4.03) = 100.000% kept Peak 316 (0.82, 7.27, 123.17 ppm): 8 chemical-shift based assignments, quality = 0.485, support = 1.7, residual support = 2.4: QD2 LEU 61 - HN ASP- 63 12.500% * 41.3546% (0.73 1.55 0.66) = 41.355% kept QD2 LEU 28 - HN ASP- 63 12.500% * 26.1129% (0.28 2.59 4.03) = 26.113% kept HG LEU 71 - HN ASP- 63 12.500% * 21.1766% (0.39 1.50 5.02) = 21.177% kept QG2 ILE 79 - HN ASP- 63 12.500% * 7.3858% (0.28 0.73 0.12) = 7.386% kept QG2 VAL 84 - HN ASP- 63 12.500% * 2.4716% (0.25 0.27 0.02) = 2.472% kept QD2 LEU 7 - HN ASP- 63 12.500% * 1.3212% (0.23 0.16 0.02) = 1.321% kept QG2 VAL 39 - HN ASP- 63 12.500% * 0.0943% (0.13 0.02 0.02) = 0.094% QG2 ILE 9 - HN ASP- 63 12.500% * 0.0830% (0.11 0.02 0.02) = 0.083% Peak 317 (4.28, 7.27, 123.17 ppm): 7 chemical-shift based assignments, quality = 0.608, support = 2.31, residual support = 12.2: HB THR 62 - HN ASP- 63 14.286% * 66.3943% (0.70 3.10 17.75) = 66.394% kept HA LEU 35 - HN ASP- 63 14.286% * 12.8686% (0.61 0.68 0.14) = 12.869% kept HB2 SER 27 - HN ASP- 63 14.286% * 9.3982% (0.42 0.73 0.02) = 9.398% kept HA LEU 71 - HN ASP- 63 14.286% * 6.9272% (0.20 1.10 5.02) = 6.927% kept HA VAL 82 - HN ASP- 63 14.286% * 2.1173% (0.11 0.61 0.02) = 2.117% kept HA LYS+ 109 - HN ASP- 63 14.286% * 1.8575% (0.61 0.10 0.02) = 1.858% kept HA THR 111 - HN ASP- 63 14.286% * 0.4370% (0.71 0.02 0.02) = 0.437% Peak 318 (1.29, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.561, support = 2.11, residual support = 2.85: QG2 THR 10 - HN ASP- 63 10.000% * 71.9318% (0.58 2.80 3.93) = 71.932% kept HG13 ILE 79 - HN ASP- 63 10.000% * 10.6780% (0.48 0.51 0.12) = 10.678% kept HB3 LEU 31 - HN ASP- 63 10.000% * 10.2889% (0.70 0.33 0.02) = 10.289% kept HG12 ILE 48 - HN ASP- 63 10.000% * 2.6924% (0.64 0.10 0.02) = 2.692% kept HG LEU 50 - HN ASP- 63 10.000% * 2.0738% (0.13 0.36 0.20) = 2.074% kept QG LYS+ 21 - HN ASP- 63 10.000% * 0.6482% (0.73 0.02 0.02) = 0.648% QG LYS+ 92 - HN ASP- 63 10.000% * 0.5826% (0.66 0.02 0.02) = 0.583% QG LYS+ 99 - HN ASP- 63 10.000% * 0.4203% (0.48 0.02 0.02) = 0.420% QB ALA 116 - HN ASP- 63 10.000% * 0.3678% (0.42 0.02 0.02) = 0.368% HB3 LYS+ 21 - HN ASP- 63 10.000% * 0.3162% (0.36 0.02 0.02) = 0.316% Peak 319 (1.82, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.543, support = 0.986, residual support = 0.854: HB2 LEU 35 - HN ASP- 63 11.111% * 26.0559% (0.73 0.68 0.14) = 26.056% kept HG LEU 35 - HN ASP- 63 11.111% * 22.1474% (0.73 0.58 0.14) = 22.147% kept QG2 THR 10 - HN ASP- 63 11.111% * 19.1938% (0.13 2.80 3.93) = 19.194% kept HB2 LEU 50 - HN ASP- 63 11.111% * 15.2690% (0.48 0.61 0.20) = 15.269% kept HG2 LYS+ 32 - HN ASP- 63 11.111% * 11.3874% (0.56 0.39 0.02) = 11.387% kept HB3 MET 46 - HN ASP- 63 11.111% * 3.4794% (0.70 0.10 0.02) = 3.479% kept HB VAL 82 - HN ASP- 63 11.111% * 1.2469% (0.11 0.21 0.02) = 1.247% kept QB LYS+ 32 - HN ASP- 63 11.111% * 1.0145% (0.11 0.17 0.02) = 1.015% kept HB3 LYS+ 58 - HN ASP- 63 11.111% * 0.2056% (0.20 0.02 0.02) = 0.206% Peak 320 (4.87, 7.27, 123.17 ppm): 5 chemical-shift based assignments, quality = 0.437, support = 0.989, residual support = 1.82: HA THR 10 - HN ASP- 63 20.000% * 45.5747% (0.23 1.75 3.93) = 45.575% kept HA ASP- 83 - HN ASP- 63 20.000% * 31.2313% (0.73 0.37 0.02) = 31.231% kept HA ILE 79 - HN ASP- 63 20.000% * 19.5108% (0.48 0.36 0.12) = 19.511% kept HA GLU- 60 - HN ASP- 63 20.000% * 2.2776% (0.13 0.15 0.02) = 2.278% kept HA ASP- 54 - HN ASP- 63 20.000% * 1.4056% (0.61 0.02 0.02) = 1.406% kept Peak 321 (1.58, 7.27, 123.17 ppm): 11 chemical-shift based assignments, quality = 0.582, support = 2.17, residual support = 3.0: QG2 THR 10 - HN ASP- 63 9.091% * 76.1566% (0.58 2.80 3.93) = 76.157% kept HG3 LYS+ 34 - HN ASP- 63 9.091% * 9.8724% (0.72 0.29 0.02) = 9.872% kept HG2 ARG+ 47 - HN ASP- 63 9.091% * 4.0931% (0.72 0.12 0.02) = 4.093% kept HB2 LEU 57 - HN ASP- 63 9.091% * 3.9534% (0.66 0.13 0.02) = 3.953% kept HB3 GLN 49 - HN ASP- 63 9.091% * 3.2459% (0.36 0.19 0.02) = 3.246% kept QD LYS+ 58 - HN ASP- 63 9.091% * 0.6817% (0.73 0.02 0.02) = 0.682% QB ARG+ 115 - HN ASP- 63 9.091% * 0.6506% (0.70 0.02 0.02) = 0.651% HB3 LYS+ 58 - HN ASP- 63 9.091% * 0.5229% (0.56 0.02 0.02) = 0.523% QD LYS+ 69 - HN ASP- 63 9.091% * 0.3619% (0.39 0.02 0.02) = 0.362% QD LYS+ 66 - HN ASP- 63 9.091% * 0.3084% (0.33 0.02 3.90) = 0.308% HB3 LEU 37 - HN ASP- 63 9.091% * 0.1531% (0.16 0.02 0.02) = 0.153% Peak 322 (8.19, 7.27, 123.17 ppm): 9 chemical-shift based assignments, quality = 0.615, support = 2.65, residual support = 7.14: HN GLY 64 - HN ASP- 63 11.111% * 77.3741% (0.64 1.00 3.31 9.22) = 77.374% kept HN GLY 86 - HN ASP- 63 11.111% * 13.8387% (0.64 1.00 0.59 0.02) = 13.839% kept T HN MET 96 - HN ASP- 63 11.111% * 3.0481% (0.42 10.00 0.02 0.02) = 3.048% kept T HN GLY 108 - HN ASP- 63 11.111% * 2.6206% (0.36 10.00 0.02 0.02) = 2.621% kept HN GLY 87 - HN ASP- 63 11.111% * 1.9491% (0.61 1.00 0.09 0.02) = 1.949% kept HN LEU 31 - HN ASP- 63 11.111% * 0.4828% (0.66 1.00 0.02 0.02) = 0.483% HN ARG+ 115 - HN ASP- 63 11.111% * 0.3048% (0.42 1.00 0.02 0.02) = 0.305% HN LYS+ 99 - HN ASP- 63 11.111% * 0.2621% (0.36 1.00 0.02 0.02) = 0.262% HN ASP- 93 - HN ASP- 63 11.111% * 0.1199% (0.16 1.00 0.02 0.02) = 0.120% Peak 323 (4.86, 8.65, 123.02 ppm): 4 chemical-shift based assignments, quality = 0.826, support = 4.04, residual support = 16.7: O HA ASP- 83 - HN VAL 84 25.000% * 98.1084% (0.83 10.0 4.11 17.06) = 98.108% kept HA THR 10 - HN VAL 84 25.000% * 1.7049% (0.43 1.0 0.68 0.02) = 1.705% kept HA ASP- 54 - HN VAL 84 25.000% * 0.1001% (0.85 1.0 0.02 0.02) = 0.100% HA ILE 79 - HN VAL 84 25.000% * 0.0866% (0.74 1.0 0.02 0.02) = 0.087% Peak 324 (0.84, 8.65, 123.02 ppm): 11 chemical-shift based assignments, quality = 0.838, support = 3.14, residual support = 20.5: QG2 VAL 84 - HN VAL 84 9.091% * 37.4607% (0.86 4.03 29.63) = 37.461% kept QG1 VAL 84 - HN VAL 84 9.091% * 31.5369% (0.83 3.52 29.63) = 31.537% kept QG2 VAL 39 - HN VAL 84 9.091% * 21.2421% (0.86 2.29 0.34) = 21.242% kept QG2 ILE 9 - HN VAL 84 9.091% * 4.2626% (0.85 0.47 0.02) = 4.263% kept QD1 ILE 9 - HN VAL 84 9.091% * 3.9612% (0.79 0.47 0.02) = 3.961% kept QD2 LEU 37 - HN VAL 84 9.091% * 0.9762% (0.50 0.18 0.02) = 0.976% QG2 ILE 79 - HN VAL 84 9.091% * 0.1829% (0.85 0.02 0.02) = 0.183% HG LEU 71 - HN VAL 84 9.091% * 0.1644% (0.76 0.02 0.02) = 0.164% QD1 LEU 68 - HN VAL 84 9.091% * 0.1226% (0.57 0.02 0.02) = 0.123% QD1 LEU 50 - HN VAL 84 9.091% * 0.0527% (0.25 0.02 0.02) = 0.053% QD2 LEU 61 - HN VAL 84 9.091% * 0.0375% (0.17 0.02 0.02) = 0.038% Peak 325 (4.95, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.857, support = 0.326, residual support = 0.238: HA GLU- 19 - HN VAL 84 33.333% * 62.0452% (0.88 0.39 0.37) = 62.045% kept HA ILE 48 - HN VAL 84 33.333% * 36.0079% (0.83 0.24 0.02) = 36.008% kept HA ASP- 6 - HN VAL 84 33.333% * 1.9469% (0.53 0.02 0.02) = 1.947% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 326 (4.17, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.833, support = 3.54, residual support = 28.7: O HA VAL 84 - HN VAL 84 11.111% * 95.1403% (0.86 10.0 3.58 29.63) = 95.140% kept HA THR 85 - HN VAL 84 11.111% * 4.3405% (0.25 1.0 3.22 12.86) = 4.341% kept HA LYS+ 118 - HN VAL 84 11.111% * 0.0968% (0.88 1.0 0.02 0.02) = 0.097% HA GLU- 98 - HN VAL 84 11.111% * 0.0968% (0.88 1.0 0.02 0.02) = 0.097% HB THR 14 - HN VAL 84 11.111% * 0.0962% (0.87 1.0 0.02 0.02) = 0.096% HA GLU- 89 - HN VAL 84 11.111% * 0.0937% (0.85 1.0 0.02 0.02) = 0.094% HA LEU 37 - HN VAL 84 11.111% * 0.0937% (0.85 1.0 0.02 0.02) = 0.094% HA ARG+ 115 - HN VAL 84 11.111% * 0.0270% (0.25 1.0 0.02 0.02) = 0.027% HA1 GLY 72 - HN VAL 84 11.111% * 0.0150% (0.14 1.0 0.02 0.02) = 0.015% Peak 327 (5.10, 8.65, 123.02 ppm): 2 chemical-shift based assignments, quality = 0.667, support = 4.39, residual support = 15.9: HA MET 46 - HN VAL 84 50.000% * 97.6335% (0.67 4.49 16.27) = 97.634% kept HA THR 11 - HN VAL 84 50.000% * 2.3665% (0.40 0.19 0.02) = 2.366% kept Peak 328 (2.42, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.493, support = 3.19, residual support = 12.3: HB3 ASP- 83 - HN VAL 84 33.333% * 70.3478% (0.33 4.25 17.06) = 70.348% kept HG3 MET 26 - HN VAL 84 33.333% * 29.5329% (0.88 0.67 1.08) = 29.533% kept HB3 ASP- 55 - HN VAL 84 33.333% * 0.1194% (0.12 0.02 0.02) = 0.119% Peak 329 (0.68, 8.65, 123.02 ppm): 8 chemical-shift based assignments, quality = 0.496, support = 2.95, residual support = 4.09: QG1 VAL 82 - HN VAL 84 12.500% * 80.3982% (0.57 3.53 5.09) = 80.398% kept QG2 VAL 73 - HN VAL 84 12.500% * 6.3120% (0.22 0.72 0.02) = 6.312% kept QD1 LEU 57 - HN VAL 84 12.500% * 4.1853% (0.20 0.53 0.02) = 4.185% kept QD1 ILE 48 - HN VAL 84 12.500% * 3.4688% (0.14 0.64 0.02) = 3.469% kept QD1 ILE 79 - HN VAL 84 12.500% * 2.7911% (0.20 0.36 0.02) = 2.791% kept QG2 VAL 4 - HN VAL 84 12.500% * 2.5456% (0.20 0.32 0.02) = 2.546% kept QD1 LEU 31 - HN VAL 84 12.500% * 0.1756% (0.22 0.02 0.02) = 0.176% QG1 VAL 4 - HN VAL 84 12.500% * 0.1234% (0.15 0.02 0.02) = 0.123% Peak 330 (2.26, 8.65, 123.02 ppm): 5 chemical-shift based assignments, quality = 0.83, support = 3.48, residual support = 27.6: O HB VAL 84 - HN VAL 84 20.000% * 90.4670% (0.88 10.0 3.54 29.63) = 90.467% kept HG2 MET 46 - HN VAL 84 20.000% * 4.8859% (0.20 1.0 4.84 16.27) = 4.886% kept HG2 GLU- 19 - HN VAL 84 20.000% * 3.6471% (0.67 1.0 1.05 0.37) = 3.647% kept HB2 GLN 49 - HN VAL 84 20.000% * 0.6191% (0.87 1.0 0.14 0.02) = 0.619% HB3 TYR 22 - HN VAL 84 20.000% * 0.3810% (0.86 1.0 0.09 0.02) = 0.381% Peak 331 (1.00, 8.65, 123.02 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 0.839, residual support = 0.36: QG2 THR 41 - HN VAL 84 16.667% * 39.9687% (0.46 1.49 0.87) = 39.969% kept QG1 VAL 43 - HN VAL 84 16.667% * 23.1833% (0.87 0.46 0.02) = 23.183% kept QG1 VAL 38 - HN VAL 84 16.667% * 20.5357% (0.83 0.43 0.02) = 20.536% kept QG2 THR 106 - HN VAL 84 16.667% * 12.6874% (0.71 0.31 0.02) = 12.687% kept QG2 VAL 43 - HN VAL 84 16.667% * 3.0883% (0.15 0.35 0.02) = 3.088% kept QG2 THR 62 - HN VAL 84 16.667% * 0.5366% (0.46 0.02 0.02) = 0.537% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 332 (2.84, 8.65, 123.02 ppm): 2 chemical-shift based assignments, quality = 0.195, support = 4.31, residual support = 17.0: HB2 ASP- 83 - HN VAL 84 50.000% * 99.5398% (0.20 4.33 17.06) = 99.540% kept HB3 ASN 12 - HN VAL 84 50.000% * 0.4602% (0.20 0.02 0.14) = 0.460% Peak 333 (8.65, 8.65, 123.02 ppm): 1 diagonal assignment: HN VAL 84 - HN VAL 84 (0.74) kept Peak 334 (3.88, 8.65, 123.02 ppm): 10 chemical-shift based assignments, quality = 0.724, support = 2.14, residual support = 5.84: HB3 SER 45 - HN VAL 84 10.000% * 67.2037% (0.83 2.93 8.53) = 67.204% kept HA VAL 38 - HN VAL 84 10.000% * 9.1565% (0.67 0.49 0.02) = 9.157% kept HA VAL 39 - HN VAL 84 10.000% * 9.0045% (0.53 0.61 0.34) = 9.005% kept HB THR 41 - HN VAL 84 10.000% * 7.0259% (0.46 0.55 0.87) = 7.026% kept HB3 SER 27 - HN VAL 84 10.000% * 4.3440% (0.20 0.80 0.15) = 4.344% kept HA LYS+ 33 - HN VAL 84 10.000% * 1.7420% (0.74 0.09 0.02) = 1.742% kept HA LEU 68 - HN VAL 84 10.000% * 0.4589% (0.83 0.02 0.02) = 0.459% HB3 SER 67 - HN VAL 84 10.000% * 0.4208% (0.76 0.02 0.02) = 0.421% HA1 GLY 108 - HN VAL 84 10.000% * 0.3884% (0.71 0.02 0.02) = 0.388% QB SER 95 - HN VAL 84 10.000% * 0.2552% (0.46 0.02 0.02) = 0.255% Peak 335 (9.06, 8.65, 123.02 ppm): 1 chemical-shift based assignment, quality = 0.834, support = 4.67, residual support = 8.63: HN ARG+ 47 - HN VAL 84 100.000% *100.0000% (0.83 4.67 8.63) = 100.000% kept Peak 336 (4.06, 8.65, 123.02 ppm): 5 chemical-shift based assignments, quality = 0.707, support = 2.01, residual support = 5.74: HB2 SER 45 - HN VAL 84 20.000% * 67.2198% (0.67 2.76 8.53) = 67.220% kept HA1 GLY 40 - HN VAL 84 20.000% * 18.5692% (0.81 0.63 0.02) = 18.569% kept HB THR 106 - HN VAL 84 20.000% * 10.1307% (0.86 0.32 0.02) = 10.131% kept HA1 GLY 25 - HN VAL 84 20.000% * 3.7942% (0.40 0.27 0.02) = 3.794% kept HD2 PRO 23 - HN VAL 84 20.000% * 0.2861% (0.40 0.02 0.02) = 0.286% Peak 337 (1.23, 8.65, 123.02 ppm): 3 chemical-shift based assignments, quality = 0.84, support = 2.65, residual support = 11.4: QG2 THR 85 - HN VAL 84 33.333% * 88.7602% (0.88 2.91 12.86) = 88.760% kept QG2 THR 10 - HN VAL 84 33.333% * 10.9659% (0.54 0.59 0.02) = 10.966% kept HB3 LEU 61 - HN VAL 84 33.333% * 0.2739% (0.40 0.02 0.02) = 0.274% Peak 338 (8.57, 8.56, 123.00 ppm): 1 diagonal assignment: HN GLU- 94 - HN GLU- 94 (0.88) kept Peak 339 (4.51, 8.56, 123.00 ppm): 11 chemical-shift based assignments, quality = 0.763, support = 3.62, residual support = 8.55: O HA ASP- 93 - HN GLU- 94 9.091% * 99.3777% (0.77 10.0 3.65 8.61) = 99.378% kept HB THR 11 - HN GLU- 94 9.091% * 0.1106% (0.85 1.0 0.02 0.02) = 0.111% HA PRO 23 - HN GLU- 94 9.091% * 0.0917% (0.71 1.0 0.02 0.02) = 0.092% HA MET 96 - HN GLU- 94 9.091% * 0.0876% (0.68 1.0 0.02 0.02) = 0.088% HA THR 14 - HN GLU- 94 9.091% * 0.0649% (0.50 1.0 0.02 0.02) = 0.065% HA LYS+ 20 - HN GLU- 94 9.091% * 0.0603% (0.47 1.0 0.02 0.02) = 0.060% HA SER 45 - HN GLU- 94 9.091% * 0.0558% (0.43 1.0 0.02 0.02) = 0.056% HA PHE 91 - HN GLU- 94 9.091% * 0.0514% (0.40 1.0 0.02 0.02) = 0.051% HA ASP- 90 - HN GLU- 94 9.091% * 0.0430% (0.33 1.0 0.02 0.02) = 0.043% HA THR 62 - HN GLU- 94 9.091% * 0.0286% (0.22 1.0 0.02 0.02) = 0.029% HA THR 41 - HN GLU- 94 9.091% * 0.0286% (0.22 1.0 0.02 0.02) = 0.029% Peak 342 (4.24, 8.56, 123.00 ppm): 10 chemical-shift based assignments, quality = 0.727, support = 3.26, residual support = 7.78: O HA GLU- 94 - HN GLU- 94 10.000% * 96.0897% (0.74 10.0 3.36 8.10) = 96.090% kept HA LYS+ 92 - HN GLU- 94 10.000% * 1.7965% (0.25 1.0 1.12 0.02) = 1.796% kept HA MET 26 - HN GLU- 94 10.000% * 1.6258% (0.74 1.0 0.34 0.02) = 1.626% kept HA GLU- 101 - HN GLU- 94 10.000% * 0.1150% (0.88 1.0 0.02 0.02) = 0.115% HA GLU- 3 - HN GLU- 94 10.000% * 0.0998% (0.77 1.0 0.02 0.02) = 0.100% HA ALA 116 - HN GLU- 94 10.000% * 0.0879% (0.68 1.0 0.02 0.02) = 0.088% HB THR 85 - HN GLU- 94 10.000% * 0.0698% (0.54 1.0 0.02 0.02) = 0.070% HA LEU 71 - HN GLU- 94 10.000% * 0.0516% (0.40 1.0 0.02 0.02) = 0.052% HB THR 2 - HN GLU- 94 10.000% * 0.0320% (0.25 1.0 0.02 0.02) = 0.032% HA LYS+ 99 - HN GLU- 94 10.000% * 0.0320% (0.25 1.0 0.02 0.02) = 0.032% Peak 346 (8.41, 8.56, 123.00 ppm): 5 chemical-shift based assignments, quality = 0.598, support = 4.66, residual support = 9.53: HN SER 95 - HN GLU- 94 20.000% * 98.3630% (0.61 4.74 9.69) = 98.363% kept HN ARG+ 110 - HN GLU- 94 20.000% * 0.5715% (0.84 0.02 0.02) = 0.572% HN GLU- 98 - HN GLU- 94 20.000% * 0.5241% (0.77 0.02 0.02) = 0.524% HN ALA 13 - HN GLU- 94 20.000% * 0.3908% (0.57 0.02 0.02) = 0.391% HN LEU 50 - HN GLU- 94 20.000% * 0.1506% (0.22 0.02 0.02) = 0.151% Peak 347 (1.90, 8.56, 123.00 ppm): 9 chemical-shift based assignments, quality = 0.656, support = 3.18, residual support = 7.64: O QB GLU- 94 - HN GLU- 94 11.111% * 91.4131% (0.68 10.0 3.25 8.10) = 91.413% kept HB3 GLN 56 - HN GLU- 94 11.111% * 8.0263% (0.47 1.0 2.55 2.98) = 8.026% kept HB3 GLU- 19 - HN GLU- 94 11.111% * 0.1202% (0.14 1.0 0.13 0.02) = 0.120% HB3 LYS+ 33 - HN GLU- 94 11.111% * 0.1186% (0.88 1.0 0.02 0.02) = 0.119% HB2 LYS+ 66 - HN GLU- 94 11.111% * 0.1038% (0.77 1.0 0.02 0.02) = 0.104% QB GLU- 101 - HN GLU- 94 11.111% * 0.0774% (0.57 1.0 0.02 0.02) = 0.077% QB GLU- 89 - HN GLU- 94 11.111% * 0.0582% (0.43 1.0 0.02 0.02) = 0.058% HB VAL 39 - HN GLU- 94 11.111% * 0.0492% (0.36 1.0 0.02 0.02) = 0.049% QB GLU- 98 - HN GLU- 94 11.111% * 0.0333% (0.25 1.0 0.02 0.02) = 0.033% Peak 348 (2.18, 7.78, 122.88 ppm): 12 chemical-shift based assignments, quality = 0.482, support = 6.03, residual support = 115.0: O HB2 GLU- 36 - HN GLU- 36 8.333% * 78.4028% (0.51 10.0 6.83 131.71) = 78.403% kept HG3 GLU- 36 - HN GLU- 36 8.333% * 8.8558% (0.18 1.0 6.51 131.71) = 8.856% kept HG LEU 68 - HN GLU- 36 8.333% * 4.6519% (0.56 1.0 1.10 0.63) = 4.652% kept HB2 LEU 68 - HN GLU- 36 8.333% * 3.8666% (0.61 1.0 0.83 0.63) = 3.867% kept HG2 GLU- 3 - HN GLU- 36 8.333% * 1.4572% (0.51 1.0 0.37 0.02) = 1.457% kept HG3 GLU- 3 - HN GLU- 36 8.333% * 1.4572% (0.51 1.0 0.37 0.02) = 1.457% kept QG GLU- 89 - HN GLU- 36 8.333% * 0.7079% (0.56 1.0 0.17 1.42) = 0.708% HB ILE 48 - HN GLU- 36 8.333% * 0.2281% (0.36 1.0 0.08 0.02) = 0.228% QG GLU- 98 - HN GLU- 36 8.333% * 0.0979% (0.64 1.0 0.02 0.02) = 0.098% QG GLU- 101 - HN GLU- 36 8.333% * 0.0970% (0.63 1.0 0.02 0.02) = 0.097% HG3 GLU- 19 - HN GLU- 36 8.333% * 0.0926% (0.61 1.0 0.02 0.02) = 0.093% HB2 MET 26 - HN GLU- 36 8.333% * 0.0849% (0.56 1.0 0.02 0.02) = 0.085% Peak 349 (1.78, 7.78, 122.88 ppm): 9 chemical-shift based assignments, quality = 0.237, support = 1.04, residual support = 4.79: QB ARG+ 78 - HN GLU- 36 11.111% * 50.8956% (0.18 1.68 9.10) = 50.896% kept QD1 LEU 71 - HN GLU- 36 11.111% * 20.6657% (0.22 0.55 0.74) = 20.666% kept QG2 THR 10 - HN GLU- 36 11.111% * 13.5073% (0.17 0.48 0.02) = 13.507% kept QB GLU- 3 - HN GLU- 36 11.111% * 6.7392% (0.51 0.08 0.02) = 6.739% kept HD2 LYS+ 20 - HN GLU- 36 11.111% * 2.1644% (0.63 0.02 0.02) = 2.164% kept HB3 LYS+ 66 - HN GLU- 36 11.111% * 2.1405% (0.63 0.02 0.02) = 2.140% kept HB2 LEU 61 - HN GLU- 36 11.111% * 2.1405% (0.63 0.02 0.02) = 2.140% kept HB3 LYS+ 58 - HN GLU- 36 11.111% * 1.0728% (0.31 0.02 0.02) = 1.073% kept QB LYS+ 109 - HN GLU- 36 11.111% * 0.6740% (0.20 0.02 0.02) = 0.674% Peak 350 (1.97, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.603, support = 6.26, residual support = 112.8: O HB3 GLU- 36 - HN GLU- 36 14.286% * 85.5152% (0.61 10.0 7.02 131.71) = 85.515% kept HB2 LYS+ 33 - HN GLU- 36 14.286% * 10.3617% (0.64 1.0 2.30 1.71) = 10.362% kept HB2 MET 46 - HN GLU- 36 14.286% * 1.9534% (0.44 1.0 0.63 0.32) = 1.953% kept HG3 PRO 23 - HN GLU- 36 14.286% * 1.7144% (0.61 1.0 0.40 0.11) = 1.714% kept HG2 PRO 17 - HN GLU- 36 14.286% * 0.4168% (0.44 1.0 0.13 0.02) = 0.417% HB3 MET 26 - HN GLU- 36 14.286% * 0.0225% (0.16 1.0 0.02 0.02) = 0.023% HB2 GLU- 19 - HN GLU- 36 14.286% * 0.0158% (0.11 1.0 0.02 0.02) = 0.016% Peak 351 (7.77, 7.78, 122.88 ppm): 1 diagonal assignment: HN GLU- 36 - HN GLU- 36 (0.63) kept Peak 352 (3.93, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.437, support = 6.91, residual support = 125.3: O HA GLU- 36 - HN GLU- 36 14.286% * 95.1441% (0.44 10.0 7.25 131.71) = 95.144% kept HD3 PRO 23 - HN GLU- 36 14.286% * 2.1339% (0.49 1.0 0.40 0.11) = 2.134% kept HA2 GLY 76 - HN GLU- 36 14.286% * 1.7658% (0.46 1.0 0.35 0.02) = 1.766% kept QA GLY 87 - HN GLU- 36 14.286% * 0.7469% (0.41 1.0 0.17 0.02) = 0.747% QA GLY 86 - HN GLU- 36 14.286% * 0.1358% (0.63 1.0 0.02 0.02) = 0.136% HB3 SER 27 - HN GLU- 36 14.286% * 0.0428% (0.20 1.0 0.02 0.02) = 0.043% HA LEU 28 - HN GLU- 36 14.286% * 0.0308% (0.14 1.0 0.02 0.52) = 0.031% Peak 353 (2.76, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.625, support = 7.05, residual support = 126.1: HG2 GLU- 36 - HN GLU- 36 25.000% * 95.7653% (0.64 7.34 131.71) = 95.765% kept QB ASN 88 - HN GLU- 36 25.000% * 3.6182% (0.34 0.53 0.02) = 3.618% kept HB2 TYR 5 - HN GLU- 36 25.000% * 0.4895% (0.31 0.08 0.55) = 0.489% HB2 ASP- 6 - HN GLU- 36 25.000% * 0.1270% (0.31 0.02 0.02) = 0.127% Peak 354 (4.27, 7.78, 122.88 ppm): 8 chemical-shift based assignments, quality = 0.633, support = 7.16, residual support = 61.9: O HA LEU 35 - HN GLU- 36 12.500% * 98.2732% (0.64 10.0 7.28 63.01) = 98.273% kept HA LEU 71 - HN GLU- 36 12.500% * 1.4357% (0.36 1.0 0.51 0.74) = 1.436% kept HB THR 62 - HN GLU- 36 12.500% * 0.0965% (0.63 1.0 0.02 0.02) = 0.097% HA THR 111 - HN GLU- 36 12.500% * 0.0715% (0.46 1.0 0.02 0.02) = 0.072% HA LYS+ 109 - HN GLU- 36 12.500% * 0.0518% (0.34 1.0 0.02 0.02) = 0.052% HB2 SER 27 - HN GLU- 36 12.500% * 0.0274% (0.18 1.0 0.02 0.02) = 0.027% HA MET 26 - HN GLU- 36 12.500% * 0.0219% (0.14 1.0 0.02 0.02) = 0.022% HA GLU- 94 - HN GLU- 36 12.500% * 0.0219% (0.14 1.0 0.02 0.02) = 0.022% Peak 355 (0.98, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.549, support = 4.23, residual support = 26.7: QG2 VAL 43 - HN GLU- 36 25.000% * 48.2667% (0.57 4.98 23.39) = 48.267% kept QG2 THR 41 - HN GLU- 36 25.000% * 40.7303% (0.62 3.90 32.38) = 40.730% kept QG1 VAL 43 - HN GLU- 36 25.000% * 8.2639% (0.20 2.48 23.39) = 8.264% kept QG1 VAL 38 - HN GLU- 36 25.000% * 2.7391% (0.14 1.14 9.29) = 2.739% kept Peak 356 (8.06, 7.78, 122.88 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 8.31, residual support = 47.7: T HN LEU 35 - HN GLU- 36 14.286% * 73.7471% (0.64 10.00 10.04 63.01) = 73.747% kept T HN ASP- 44 - HN GLU- 36 14.286% * 20.5501% (0.18 10.00 4.17 6.01) = 20.550% kept HN ASP- 30 - HN GLU- 36 14.286% * 3.2594% (0.39 1.00 1.45 0.16) = 3.259% kept HN LYS+ 92 - HN GLU- 36 14.286% * 1.4250% (0.39 1.00 0.64 0.02) = 1.425% kept HN VAL 114 - HN GLU- 36 14.286% * 0.9255% (0.63 1.00 0.26 0.02) = 0.925% HN PHE 91 - HN GLU- 36 14.286% * 0.0724% (0.63 1.00 0.02 0.02) = 0.072% HN ASP- 54 - HN GLU- 36 14.286% * 0.0206% (0.18 1.00 0.02 0.02) = 0.021% Peak 357 (4.12, 7.78, 122.88 ppm): 6 chemical-shift based assignments, quality = 0.625, support = 3.68, residual support = 7.54: HA LYS+ 34 - HN GLU- 36 16.667% * 96.7493% (0.64 3.80 7.79) = 96.749% kept HA1 GLY 72 - HN GLU- 36 16.667% * 2.3133% (0.24 0.24 0.02) = 2.313% kept HA LYS+ 119 - HN GLU- 36 16.667% * 0.4418% (0.56 0.02 0.02) = 0.442% HA LYS+ 120 - HN GLU- 36 16.667% * 0.1912% (0.24 0.02 0.02) = 0.191% HA THR 106 - HN GLU- 36 16.667% * 0.1912% (0.24 0.02 0.02) = 0.191% HA ARG+ 115 - HN GLU- 36 16.667% * 0.1134% (0.14 0.02 0.02) = 0.113% Peak 358 (1.34, 7.78, 122.88 ppm): 11 chemical-shift based assignments, quality = 0.51, support = 6.06, residual support = 48.2: HB3 LEU 35 - HN GLU- 36 9.091% * 76.4399% (0.51 7.65 63.01) = 76.440% kept HG3 ARG+ 47 - HN GLU- 36 9.091% * 13.4687% (0.53 1.29 0.02) = 13.469% kept QG2 THR 10 - HN GLU- 36 9.091% * 5.4311% (0.58 0.48 0.02) = 5.431% kept HG3 LYS+ 58 - HN GLU- 36 9.091% * 2.1421% (0.29 0.38 0.02) = 2.142% kept HB2 LYS+ 20 - HN GLU- 36 9.091% * 1.3114% (0.64 0.11 0.02) = 1.311% kept HG LEU 28 - HN GLU- 36 9.091% * 0.3037% (0.13 0.12 0.52) = 0.304% HB3 LEU 28 - HN GLU- 36 9.091% * 0.2496% (0.64 0.02 0.52) = 0.250% QG LYS+ 109 - HN GLU- 36 9.091% * 0.2085% (0.53 0.02 0.02) = 0.208% QG LYS+ 120 - HN GLU- 36 9.091% * 0.1999% (0.51 0.02 0.02) = 0.200% HB3 LEU 7 - HN GLU- 36 9.091% * 0.1514% (0.39 0.02 0.02) = 0.151% HG2 LYS+ 20 - HN GLU- 36 9.091% * 0.0937% (0.24 0.02 0.02) = 0.094% Peak 359 (7.33, 7.78, 122.88 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 6.02, residual support = 18.6: HN THR 41 - HN GLU- 36 20.000% * 44.7700% (0.64 6.54 32.38) = 44.770% kept HN VAL 38 - HN GLU- 36 20.000% * 41.4748% (0.57 6.74 9.29) = 41.475% kept HD22 ASN 12 - HN GLU- 36 20.000% * 7.9808% (0.26 2.83 2.58) = 7.981% kept HN THR 14 - HN GLU- 36 20.000% * 5.4285% (0.36 1.40 0.83) = 5.429% kept QE PHE 16 - HN GLU- 36 20.000% * 0.3458% (0.24 0.13 0.02) = 0.346% Peak 360 (7.63, 7.78, 122.88 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 0.473, residual support = 0.186: HN PHE 16 - HN GLU- 36 25.000% * 57.3964% (0.64 0.29 0.02) = 57.396% kept HN TYR 77 - HN GLU- 36 25.000% * 38.6581% (0.16 0.79 0.45) = 38.658% kept HD21 ASN 88 - HN GLU- 36 25.000% * 3.4130% (0.56 0.02 0.02) = 3.413% kept HN ASP- 75 - HN GLU- 36 25.000% * 0.5325% (0.09 0.02 0.02) = 0.532% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 361 (0.73, 7.78, 122.88 ppm): 8 chemical-shift based assignments, quality = 0.412, support = 5.51, residual support = 44.4: QD2 LEU 35 - HN GLU- 36 12.500% * 70.3190% (0.46 7.40 63.01) = 70.319% kept QG2 VAL 4 - HN GLU- 36 12.500% * 8.3135% (0.29 1.42 0.59) = 8.314% kept QD1 LEU 57 - HN GLU- 36 12.500% * 6.6117% (0.29 1.13 0.21) = 6.612% kept QG1 VAL 4 - HN GLU- 36 12.500% * 6.5504% (0.34 0.95 0.59) = 6.550% kept QG2 VAL 73 - HN GLU- 36 12.500% * 3.9733% (0.26 0.74 0.02) = 3.973% kept QD1 ILE 79 - HN GLU- 36 12.500% * 3.4835% (0.29 0.59 0.55) = 3.483% kept QG2 ILE 48 - HN GLU- 36 12.500% * 0.6968% (0.41 0.08 0.02) = 0.697% QD1 LEU 61 - HN GLU- 36 12.500% * 0.0518% (0.13 0.02 0.02) = 0.052% Peak 362 (1.57, 7.78, 122.88 ppm): 13 chemical-shift based assignments, quality = 0.58, support = 1.77, residual support = 5.11: HG3 LYS+ 34 - HN GLU- 36 7.692% * 65.3786% (0.63 2.53 7.79) = 65.379% kept QG2 THR 10 - HN GLU- 36 7.692% * 9.9853% (0.52 0.48 0.02) = 9.985% kept QD LYS+ 58 - HN GLU- 36 7.692% * 8.9423% (0.57 0.38 0.02) = 8.942% kept HG2 ARG+ 47 - HN GLU- 36 7.692% * 4.7933% (0.56 0.21 0.02) = 4.793% kept QD LYS+ 69 - HN GLU- 36 7.692% * 4.2499% (0.46 0.22 0.02) = 4.250% kept HB2 LEU 57 - HN GLU- 36 7.692% * 2.2896% (0.46 0.12 0.21) = 2.290% kept QD LYS+ 66 - HN GLU- 36 7.692% * 1.7595% (0.18 0.24 0.02) = 1.760% kept HB3 LYS+ 69 - HN GLU- 36 7.692% * 1.4594% (0.16 0.22 0.02) = 1.459% kept QB ARG+ 115 - HN GLU- 36 7.692% * 0.4171% (0.51 0.02 0.02) = 0.417% HB3 LYS+ 58 - HN GLU- 36 7.692% * 0.3817% (0.47 0.02 0.02) = 0.382% HB3 GLN 49 - HN GLU- 36 7.692% * 0.1608% (0.20 0.02 0.02) = 0.161% HD3 LYS+ 20 - HN GLU- 36 7.692% * 0.0912% (0.11 0.02 0.02) = 0.091% HG LEU 61 - HN GLU- 36 7.692% * 0.0912% (0.11 0.02 0.02) = 0.091% Peak 363 (7.41, 7.42, 122.90 ppm): 1 diagonal assignment: HN MET 26 - HN MET 26 (0.65) kept Peak 364 (1.98, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.399, support = 6.18, residual support = 117.2: O HB3 MET 26 - HN MET 26 10.000% * 75.0253% (0.38 10.0 6.80 153.53) = 75.025% kept HG3 PRO 23 - HN MET 26 10.000% * 21.3609% (0.44 1.0 4.98 9.03) = 21.361% kept HB2 LYS+ 33 - HN MET 26 10.000% * 2.9764% (0.59 1.0 0.52 1.33) = 2.976% kept HB2 GLU- 19 - HN MET 26 10.000% * 0.2903% (0.30 1.0 0.10 0.02) = 0.290% HG2 PRO 17 - HN MET 26 10.000% * 0.1279% (0.65 1.0 0.02 0.02) = 0.128% HB3 GLU- 36 - HN MET 26 10.000% * 0.0857% (0.44 1.0 0.02 0.02) = 0.086% HB2 MET 46 - HN MET 26 10.000% * 0.0452% (0.23 1.0 0.02 0.02) = 0.045% QG MET 102 - HN MET 26 10.000% * 0.0409% (0.21 1.0 0.02 0.02) = 0.041% HB ILE 9 - HN MET 26 10.000% * 0.0295% (0.15 1.0 0.02 1.53) = 0.030% HB3 LYS+ 34 - HN MET 26 10.000% * 0.0179% (0.09 1.0 0.02 0.02) = 0.018% Peak 365 (2.20, 7.42, 122.90 ppm): 13 chemical-shift based assignments, quality = 0.517, support = 5.96, residual support = 113.5: O HB2 MET 26 - HN MET 26 7.692% * 72.3265% (0.54 10.0 7.14 153.53) = 72.327% kept HG LEU 68 - HN MET 26 7.692% * 10.5653% (0.54 1.0 2.92 9.33) = 10.565% kept HB2 LEU 68 - HN MET 26 7.692% * 8.7061% (0.47 1.0 2.81 9.33) = 8.706% kept HG2 PRO 23 - HN MET 26 7.692% * 7.6477% (0.36 1.0 3.22 9.03) = 7.648% kept HG3 GLU- 19 - HN MET 26 7.692% * 0.3031% (0.47 1.0 0.10 0.02) = 0.303% HG3 GLU- 36 - HN MET 26 7.692% * 0.0834% (0.63 1.0 0.02 0.02) = 0.083% HG3 GLU- 3 - HN MET 26 7.692% * 0.0784% (0.59 1.0 0.02 0.02) = 0.078% HG2 GLU- 3 - HN MET 26 7.692% * 0.0784% (0.59 1.0 0.02 0.02) = 0.078% QG GLU- 89 - HN MET 26 7.692% * 0.0723% (0.54 1.0 0.02 0.02) = 0.072% QG GLU- 101 - HN MET 26 7.692% * 0.0511% (0.38 1.0 0.02 0.02) = 0.051% QG GLU- 98 - HN MET 26 7.692% * 0.0440% (0.33 1.0 0.02 0.02) = 0.044% HG2 GLN 49 - HN MET 26 7.692% * 0.0279% (0.21 1.0 0.02 0.02) = 0.028% HB2 GLU- 36 - HN MET 26 7.692% * 0.0158% (0.12 1.0 0.02 0.02) = 0.016% Peak 366 (4.24, 7.42, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.664, support = 7.0, residual support = 149.9: O HA MET 26 - HN MET 26 12.500% * 97.6149% (0.67 10.0 7.16 153.53) = 97.615% kept HA GLU- 3 - HN MET 26 12.500% * 2.0266% (0.41 1.0 0.68 0.02) = 2.027% kept HA GLU- 94 - HN MET 26 12.500% * 0.0976% (0.67 1.0 0.02 0.02) = 0.098% HA GLU- 101 - HN MET 26 12.500% * 0.0883% (0.61 1.0 0.02 0.02) = 0.088% HA LEU 71 - HN MET 26 12.500% * 0.0715% (0.49 1.0 0.02 0.02) = 0.072% HA ALA 116 - HN MET 26 12.500% * 0.0479% (0.33 1.0 0.02 0.02) = 0.048% HB THR 85 - HN MET 26 12.500% * 0.0336% (0.23 1.0 0.02 0.24) = 0.034% HA LEU 35 - HN MET 26 12.500% * 0.0195% (0.13 1.0 0.02 0.74) = 0.019% Peak 367 (3.58, 7.42, 122.90 ppm): 3 chemical-shift based assignments, quality = 0.539, support = 4.67, residual support = 30.9: O HA2 GLY 25 - HN MET 26 33.333% * 85.2990% (0.57 10.0 4.60 32.33) = 85.299% kept HA ALA 24 - HN MET 26 33.333% * 14.6513% (0.38 1.0 5.07 22.37) = 14.651% kept HD3 PRO 17 - HN MET 26 33.333% * 0.0497% (0.33 1.0 0.02 0.02) = 0.050% Peak 368 (4.08, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 5.16, residual support = 32.2: O HA1 GLY 25 - HN MET 26 16.667% * 99.7052% (0.67 10.0 5.18 32.33) = 99.705% kept HB2 SER 45 - HN MET 26 16.667% * 0.0929% (0.63 1.0 0.02 0.02) = 0.093% HB THR 106 - HN MET 26 16.667% * 0.0651% (0.44 1.0 0.02 0.02) = 0.065% HA LYS+ 120 - HN MET 26 16.667% * 0.0529% (0.36 1.0 0.02 0.02) = 0.053% HA THR 106 - HN MET 26 16.667% * 0.0529% (0.36 1.0 0.02 0.02) = 0.053% HA1 GLY 40 - HN MET 26 16.667% * 0.0310% (0.21 1.0 0.02 0.02) = 0.031% Peak 369 (2.95, 7.42, 122.90 ppm): 12 chemical-shift based assignments, quality = 0.61, support = 4.78, residual support = 99.2: HG2 MET 26 - HN MET 26 8.333% * 64.4190% (0.63 6.92 153.53) = 64.419% kept HE3 LYS+ 58 - HN MET 26 8.333% * 9.5463% (0.63 1.03 0.20) = 9.546% kept HD3 LYS+ 33 - HN MET 26 8.333% * 9.0685% (0.63 0.97 1.33) = 9.069% kept HE2 LYS+ 33 - HN MET 26 8.333% * 8.4304% (0.63 0.91 1.33) = 8.430% kept HB2 ASP- 55 - HN MET 26 8.333% * 6.3195% (0.57 0.75 0.02) = 6.320% kept HB3 PHE 16 - HN MET 26 8.333% * 1.6844% (0.15 0.75 0.02) = 1.684% kept HB2 PHE 51 - HN MET 26 8.333% * 0.2018% (0.68 0.02 0.02) = 0.202% HB3 TYR 107 - HN MET 26 8.333% * 0.2013% (0.68 0.02 0.02) = 0.201% HB3 PHE 91 - HN MET 26 8.333% * 0.0353% (0.12 0.02 0.02) = 0.035% HB2 ASP- 70 - HN MET 26 8.333% * 0.0311% (0.10 0.02 0.02) = 0.031% HB2 ASP- 30 - HN MET 26 8.333% * 0.0311% (0.10 0.02 0.02) = 0.031% HB2 ASP- 63 - HN MET 26 8.333% * 0.0311% (0.10 0.02 0.02) = 0.031% Peak 370 (0.86, 7.42, 122.90 ppm): 12 chemical-shift based assignments, quality = 0.54, support = 2.23, residual support = 4.0: QD1 LEU 68 - HN MET 26 8.333% * 30.2701% (0.64 3.35 9.33) = 30.270% kept QD1 LEU 50 - HN MET 26 8.333% * 18.5497% (0.64 2.05 0.86) = 18.550% kept QG2 VAL 39 - HN MET 26 8.333% * 14.9861% (0.38 2.77 4.12) = 14.986% kept QG2 ILE 9 - HN MET 26 8.333% * 9.9175% (0.41 1.71 1.53) = 9.917% kept QD1 ILE 9 - HN MET 26 8.333% * 9.2079% (0.49 1.33 1.53) = 9.208% kept QG1 VAL 84 - HN MET 26 8.333% * 7.0935% (0.44 1.15 1.08) = 7.093% kept QD2 LEU 37 - HN MET 26 8.333% * 5.1899% (0.66 0.55 0.02) = 5.190% kept QD1 LEU 7 - HN MET 26 8.333% * 2.5847% (0.52 0.35 0.02) = 2.585% kept QG2 VAL 84 - HN MET 26 8.333% * 2.0449% (0.23 0.63 1.08) = 2.045% kept QG1 VAL 114 - HN MET 26 8.333% * 0.0590% (0.21 0.02 0.02) = 0.059% QG2 ILE 79 - HN MET 26 8.333% * 0.0590% (0.21 0.02 0.02) = 0.059% HG LEU 71 - HN MET 26 8.333% * 0.0378% (0.13 0.02 0.02) = 0.038% Peak 371 (2.38, 7.42, 122.90 ppm): 1 chemical-shift based assignment, quality = 0.384, support = 0.02, residual support = 0.02: HB3 ASP- 55 - HN MET 26 100.000% *100.0000% (0.38 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 372 (8.13, 7.42, 122.90 ppm): 8 chemical-shift based assignments, quality = 0.661, support = 6.89, residual support = 31.8: T HN GLY 25 - HN MET 26 12.500% * 98.3907% (0.67 10.00 7.01 32.33) = 98.391% kept HN GLU- 8 - HN MET 26 12.500% * 0.7499% (0.52 1.00 0.20 0.02) = 0.750% HN THR 2 - HN MET 26 12.500% * 0.6632% (0.23 1.00 0.39 0.02) = 0.663% HN TYR 100 - HN MET 26 12.500% * 0.0861% (0.59 1.00 0.02 0.02) = 0.086% HN LYS+ 119 - HN MET 26 12.500% * 0.0445% (0.30 1.00 0.02 0.02) = 0.045% HN ALA 116 - HN MET 26 12.500% * 0.0306% (0.21 1.00 0.02 0.02) = 0.031% HN SER 113 - HN MET 26 12.500% * 0.0196% (0.13 1.00 0.02 0.02) = 0.020% HN THR 106 - HN MET 26 12.500% * 0.0153% (0.10 1.00 0.02 0.02) = 0.015% Peak 373 (0.63, 7.42, 122.90 ppm): 4 chemical-shift based assignments, quality = 0.603, support = 7.69, residual support = 21.4: QB ALA 24 - HN MET 26 25.000% * 95.6248% (0.63 8.00 22.37) = 95.625% kept QD1 LEU 35 - HN MET 26 25.000% * 2.3313% (0.10 1.17 0.74) = 2.331% kept QD1 ILE 48 - HN MET 26 25.000% * 1.4547% (0.21 0.36 0.02) = 1.455% kept QD1 LEU 31 - HN MET 26 25.000% * 0.5893% (0.13 0.23 1.14) = 0.589% Peak 374 (3.90, 7.42, 122.90 ppm): 10 chemical-shift based assignments, quality = 0.497, support = 3.89, residual support = 35.4: HB3 SER 27 - HN MET 26 10.000% * 43.2380% (0.63 5.49 75.98) = 43.238% kept HD3 PRO 23 - HN MET 26 10.000% * 17.7749% (0.33 4.28 9.03) = 17.775% kept HA LYS+ 33 - HN MET 26 10.000% * 13.7597% (0.52 2.11 1.33) = 13.760% kept HA VAL 38 - HN MET 26 10.000% * 12.2637% (0.57 1.72 1.02) = 12.264% kept HA LEU 68 - HN MET 26 10.000% * 5.6939% (0.17 2.68 9.33) = 5.694% kept HA2 GLY 76 - HN MET 26 10.000% * 4.0297% (0.36 0.90 0.02) = 4.030% kept HB3 SER 67 - HN MET 26 10.000% * 3.1365% (0.12 2.10 1.71) = 3.137% kept HB3 SER 45 - HN MET 26 10.000% * 0.0425% (0.17 0.02 0.02) = 0.043% QA GLY 86 - HN MET 26 10.000% * 0.0380% (0.15 0.02 0.02) = 0.038% HA1 GLY 108 - HN MET 26 10.000% * 0.0231% (0.09 0.02 0.27) = 0.023% Peak 375 (8.48, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.386, support = 3.95, residual support = 8.5: T HN LEU 68 - HN MET 26 16.667% * 86.9145% (0.41 10.00 4.19 9.33) = 86.915% kept HN LYS+ 69 - HN MET 26 16.667% * 5.4088% (0.13 1.00 3.81 0.15) = 5.409% kept HN ASN 12 - HN MET 26 16.667% * 4.6790% (0.28 1.00 1.59 8.13) = 4.679% kept HN GLU- 89 - HN MET 26 16.667% * 1.6323% (0.44 1.00 0.35 0.02) = 1.632% kept HN ASP- 15 - HN MET 26 16.667% * 1.2726% (0.09 1.00 1.31 0.02) = 1.273% kept HN GLU- 60 - HN MET 26 16.667% * 0.0927% (0.44 1.00 0.02 0.02) = 0.093% Peak 376 (8.95, 7.42, 122.90 ppm): 1 chemical-shift based assignment, quality = 0.676, support = 6.38, residual support = 76.0: T HN SER 27 - HN MET 26 100.000% *100.0000% (0.68 10.00 6.38 75.98) = 100.000% kept Peak 377 (1.85, 7.42, 122.90 ppm): 11 chemical-shift based assignments, quality = 0.467, support = 1.38, residual support = 1.52: QB LYS+ 32 - HN MET 26 9.091% * 37.4152% (0.68 1.47 2.18) = 37.415% kept HG2 LYS+ 32 - HN MET 26 9.091% * 23.9966% (0.30 2.10 2.18) = 23.997% kept HB2 LEU 50 - HN MET 26 9.091% * 17.1173% (0.38 1.19 0.86) = 17.117% kept HB2 LYS+ 58 - HN MET 26 9.091% * 7.7487% (0.57 0.36 0.20) = 7.749% kept HB2 LYS+ 69 - HN MET 26 9.091% * 7.4496% (0.36 0.56 0.15) = 7.450% kept HB3 LYS+ 58 - HN MET 26 9.091% * 4.7625% (0.11 1.17 0.20) = 4.762% kept HG3 PRO 17 - HN MET 26 9.091% * 0.5089% (0.68 0.02 0.02) = 0.509% HB VAL 82 - HN MET 26 9.091% * 0.5078% (0.68 0.02 0.02) = 0.508% QB GLU- 60 - HN MET 26 9.091% * 0.2881% (0.38 0.02 0.02) = 0.288% QB GLU- 98 - HN MET 26 9.091% * 0.1269% (0.17 0.02 0.02) = 0.127% HB VAL 39 - HN MET 26 9.091% * 0.0785% (0.10 0.02 4.12) = 0.079% Peak 378 (4.36, 7.42, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.54, support = 2.65, residual support = 0.97: HB2 SER 67 - HN MET 26 11.111% * 43.0093% (0.63 3.89 1.71) = 43.009% kept HA ALA 65 - HN MET 26 11.111% * 19.7111% (0.47 2.40 0.86) = 19.711% kept HA VAL 4 - HN MET 26 11.111% * 18.3257% (0.64 1.62 0.22) = 18.326% kept HA LYS+ 58 - HN MET 26 11.111% * 9.9474% (0.44 1.28 0.20) = 9.947% kept HA LYS+ 66 - HN MET 26 11.111% * 3.1192% (0.17 1.04 0.02) = 3.119% kept HA LYS+ 69 - HN MET 26 11.111% * 3.0116% (0.13 1.27 0.15) = 3.012% kept HA ARG+ 110 - HN MET 26 11.111% * 2.7542% (0.33 0.47 0.02) = 2.754% kept HA ASN 29 - HN MET 26 11.111% * 0.0739% (0.21 0.02 0.02) = 0.074% HA ASP- 70 - HN MET 26 11.111% * 0.0474% (0.13 0.02 0.02) = 0.047% Peak 379 (7.99, 7.42, 122.90 ppm): 4 chemical-shift based assignments, quality = 0.564, support = 4.96, residual support = 19.9: T HN ALA 24 - HN MET 26 25.000% * 87.5666% (0.57 10.00 5.46 22.37) = 87.567% kept HN ALA 65 - HN MET 26 25.000% * 8.1188% (0.68 1.00 1.55 0.86) = 8.119% kept HD21 ASN 12 - HN MET 26 25.000% * 3.2787% (0.28 1.00 1.52 8.13) = 3.279% kept HN LYS+ 109 - HN MET 26 25.000% * 1.0359% (0.41 1.00 0.33 0.02) = 1.036% kept Peak 380 (4.68, 7.42, 122.90 ppm): 6 chemical-shift based assignments, quality = 0.568, support = 3.65, residual support = 61.8: HA SER 27 - HN MET 26 16.667% * 80.8996% (0.66 3.77 75.98) = 80.900% kept HA SER 67 - HN MET 26 16.667% * 18.1235% (0.17 3.32 1.71) = 18.123% kept HA MET 18 - HN MET 26 16.667% * 0.4230% (0.65 0.02 0.02) = 0.423% HA ASN 88 - HN MET 26 16.667% * 0.2481% (0.38 0.02 0.81) = 0.248% HA ASP- 63 - HN MET 26 16.667% * 0.1965% (0.30 0.02 0.02) = 0.196% HA LEU 61 - HN MET 26 16.667% * 0.1093% (0.17 0.02 0.02) = 0.109% Peak 381 (8.31, 8.33, 122.43 ppm): 2 diagonal assignments: HN LEU 28 - HN LEU 28 (0.52) kept HN ASP- 112 - HN ASP- 112 (0.14) kept Peak 382 (4.80, 8.33, 122.43 ppm): 4 chemical-shift based assignments, quality = 0.56, support = 0.0564, residual support = 0.02: HA ASN 12 - HN ASP- 112 25.000% * 35.9066% (0.16 0.12 0.02) = 35.907% kept HA GLN 49 - HN ASP- 112 25.000% * 33.6914% (0.93 0.02 0.02) = 33.691% kept HA GLN 49 - HN LEU 28 25.000% * 25.8626% (0.71 0.02 0.02) = 25.863% kept HA ASN 12 - HN LEU 28 25.000% * 4.5394% (0.12 0.02 0.02) = 4.539% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 383 (2.63, 8.33, 122.43 ppm): 16 chemical-shift based assignments, quality = 0.303, support = 1.39, residual support = 12.4: O QB ASP- 112 - HN ASP- 112 6.250% * 76.0881% (0.32 10.0 1.00 0.76) = 76.088% kept QB ASN 29 - HN LEU 28 6.250% * 17.2900% (0.20 1.0 3.63 68.26) = 17.290% kept HB3 ASP- 70 - HN LEU 28 6.250% * 2.2275% (0.71 1.0 0.13 0.02) = 2.228% kept HE2 LYS+ 32 - HN LEU 28 6.250% * 1.6914% (0.71 1.0 0.10 3.68) = 1.691% kept HE2 LYS+ 32 - HN ASP- 112 6.250% * 0.4461% (0.93 1.0 0.02 0.02) = 0.446% QB MET 102 - HN ASP- 112 6.250% * 0.4451% (0.93 1.0 0.02 0.02) = 0.445% HB3 ASP- 70 - HN ASP- 112 6.250% * 0.4422% (0.92 1.0 0.02 0.02) = 0.442% QB MET 102 - HN LEU 28 6.250% * 0.3417% (0.71 1.0 0.02 0.02) = 0.342% QB ASP- 105 - HN ASP- 112 6.250% * 0.2347% (0.49 1.0 0.02 0.02) = 0.235% QB ASP- 105 - HN LEU 28 6.250% * 0.1802% (0.38 1.0 0.02 0.02) = 0.180% QB ASN 29 - HN ASP- 112 6.250% * 0.1240% (0.26 1.0 0.02 0.02) = 0.124% QB ASP- 112 - HN LEU 28 6.250% * 0.1168% (0.24 1.0 0.02 0.02) = 0.117% QE LYS+ 99 - HN ASP- 112 6.250% * 0.1112% (0.23 1.0 0.02 0.02) = 0.111% HB3 ASP- 6 - HN ASP- 112 6.250% * 0.0993% (0.21 1.0 0.02 0.02) = 0.099% QE LYS+ 99 - HN LEU 28 6.250% * 0.0854% (0.18 1.0 0.02 0.02) = 0.085% HB3 ASP- 6 - HN LEU 28 6.250% * 0.0762% (0.16 1.0 0.02 0.19) = 0.076% Peak 384 (8.57, 8.57, 122.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 386 (8.23, 8.24, 122.29 ppm): 1 diagonal assignment: HN ASP- 93 - HN ASP- 93 (0.36) kept Peak 387 (4.22, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.368, support = 1.28, residual support = 2.35: O HA LYS+ 92 - HN ASP- 93 9.091% * 91.9707% (0.38 10.0 1.32 2.14) = 91.971% kept HA GLU- 94 - HN ASP- 93 9.091% * 4.4056% (0.20 1.0 1.22 8.61) = 4.406% kept HA LYS+ 99 - HN ASP- 93 9.091% * 2.6267% (0.38 1.0 0.38 0.02) = 2.627% kept HA ALA 116 - HN ASP- 93 9.091% * 0.1916% (0.52 1.0 0.02 0.02) = 0.192% HB THR 85 - HN ASP- 93 9.091% * 0.1882% (0.51 1.0 0.02 0.02) = 0.188% HA GLU- 3 - HN ASP- 93 9.091% * 0.1853% (0.51 1.0 0.02 0.02) = 0.185% HA GLU- 101 - HN ASP- 93 9.091% * 0.1394% (0.38 1.0 0.02 0.02) = 0.139% HB THR 2 - HN ASP- 93 9.091% * 0.1394% (0.38 1.0 0.02 0.02) = 0.139% HA MET 26 - HN ASP- 93 9.091% * 0.0721% (0.20 1.0 0.02 0.02) = 0.072% HA THR 2 - HN ASP- 93 9.091% * 0.0428% (0.12 1.0 0.02 0.02) = 0.043% HA1 GLY 76 - HN ASP- 93 9.091% * 0.0380% (0.10 1.0 0.02 0.02) = 0.038% Peak 389 (4.52, 8.24, 122.29 ppm): 11 chemical-shift based assignments, quality = 0.341, support = 2.75, residual support = 12.5: O HA ASP- 93 - HN ASP- 93 9.091% * 94.8596% (0.34 10.0 2.89 13.23) = 94.860% kept HA PRO 23 - HN ASP- 93 9.091% * 2.3797% (0.51 1.0 0.34 0.02) = 2.380% kept HA PHE 91 - HN ASP- 93 9.091% * 2.1621% (0.36 1.0 0.43 0.02) = 2.162% kept HB THR 11 - HN ASP- 93 9.091% * 0.1174% (0.42 1.0 0.02 0.02) = 0.117% HA LYS+ 20 - HN ASP- 93 9.091% * 0.1121% (0.40 1.0 0.02 0.79) = 0.112% HA SER 45 - HN ASP- 93 9.091% * 0.1065% (0.38 1.0 0.02 0.02) = 0.106% HA MET 96 - HN ASP- 93 9.091% * 0.0771% (0.28 1.0 0.02 0.02) = 0.077% HA THR 41 - HN ASP- 93 9.091% * 0.0657% (0.23 1.0 0.02 0.02) = 0.066% HA THR 14 - HN ASP- 93 9.091% * 0.0500% (0.18 1.0 0.02 0.02) = 0.050% HA TYR 100 - HN ASP- 93 9.091% * 0.0408% (0.15 1.0 0.02 0.02) = 0.041% HA ASP- 90 - HN ASP- 93 9.091% * 0.0290% (0.10 1.0 0.02 0.02) = 0.029% Peak 390 (4.77, 8.24, 122.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 391 (5.20, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.174, support = 1.36, residual support = 1.79: HA LEU 50 - HN ASP- 30 100.000% *100.0000% (0.17 1.36 1.79) = 100.000% kept Not enough quality. Peak unassigned. Peak 392 (2.53, 8.07, 122.20 ppm): 5 chemical-shift based assignments, quality = 0.305, support = 2.75, residual support = 15.2: O HB3 ASP- 30 - HN ASP- 30 20.000% * 99.3527% (0.31 10.0 2.77 15.34) = 99.353% kept QB MET 96 - HN ASP- 30 20.000% * 0.3045% (0.94 1.0 0.02 0.02) = 0.305% HB2 ASP- 90 - HN ASP- 30 20.000% * 0.1822% (0.56 1.0 0.02 0.02) = 0.182% HB3 ASP- 63 - HN ASP- 30 20.000% * 0.0803% (0.25 1.0 0.02 0.02) = 0.080% HB3 ASP- 44 - HN ASP- 30 20.000% * 0.0803% (0.25 1.0 0.02 0.02) = 0.080% Peak 393 (2.92, 8.07, 122.20 ppm): 13 chemical-shift based assignments, quality = 0.889, support = 2.87, residual support = 13.0: O HB2 ASP- 30 - HN ASP- 30 7.692% * 79.9001% (0.94 10.0 3.21 15.34) = 79.900% kept HB2 ASP- 70 - HN ASP- 30 7.692% * 7.7186% (0.94 1.0 1.93 7.83) = 7.719% kept HD3 LYS+ 33 - HN ASP- 30 7.692% * 3.3842% (0.48 1.0 1.65 1.33) = 3.384% kept HE2 LYS+ 33 - HN ASP- 30 7.692% * 3.3245% (0.48 1.0 1.62 1.33) = 3.325% kept HE3 LYS+ 58 - HN ASP- 30 7.692% * 2.0046% (0.48 1.0 0.98 0.53) = 2.005% kept HE3 LYS+ 33 - HN ASP- 30 7.692% * 1.8480% (0.37 1.0 1.17 1.33) = 1.848% kept HB2 ASP- 63 - HN ASP- 30 7.692% * 1.5842% (0.94 1.0 0.40 0.02) = 1.584% kept HB3 PHE 16 - HN ASP- 30 7.692% * 0.0837% (0.99 1.0 0.02 0.02) = 0.084% HD3 ARG+ 74 - HN ASP- 30 7.692% * 0.0613% (0.72 1.0 0.02 0.02) = 0.061% HB2 ASP- 54 - HN ASP- 30 7.692% * 0.0347% (0.41 1.0 0.02 0.02) = 0.035% HB2 PHE 51 - HN ASP- 30 7.692% * 0.0235% (0.28 1.0 0.02 0.02) = 0.023% HB3 TYR 107 - HN ASP- 30 7.692% * 0.0211% (0.25 1.0 0.02 0.02) = 0.021% HG2 MET 26 - HN ASP- 30 7.692% * 0.0114% (0.13 1.0 0.02 0.02) = 0.011% Peak 394 (9.35, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 5.74, residual support = 22.4: T HN ASN 29 - HN ASP- 30 100.000% *100.0000% (0.99 10.00 5.74 22.35) = 100.000% kept Peak 395 (4.38, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.706, support = 1.84, residual support = 4.71: HA ASP- 70 - HN ASP- 30 12.500% * 57.7048% (0.68 2.69 7.83) = 57.705% kept HA LYS+ 58 - HN ASP- 30 12.500% * 24.3984% (0.99 0.78 0.53) = 24.398% kept HA ALA 65 - HN ASP- 30 12.500% * 5.9354% (0.20 0.96 0.99) = 5.935% kept HA VAL 4 - HN ASP- 30 12.500% * 4.4462% (0.83 0.17 0.02) = 4.446% kept HB2 SER 67 - HN ASP- 30 12.500% * 3.7757% (0.41 0.29 0.02) = 3.776% kept HA1 GLY 59 - HN ASP- 30 12.500% * 3.0136% (0.17 0.55 0.02) = 3.014% kept HA ARG+ 110 - HN ASP- 30 12.500% * 0.6024% (0.96 0.02 0.02) = 0.602% HA GLN 56 - HN ASP- 30 12.500% * 0.1235% (0.20 0.02 0.02) = 0.124% Peak 396 (2.64, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.766, support = 2.12, residual support = 11.9: HE2 LYS+ 32 - HN ASP- 30 12.500% * 48.0228% (0.94 1.85 10.90) = 48.023% kept HB3 ASP- 70 - HN ASP- 30 12.500% * 31.9533% (0.89 1.30 7.83) = 31.953% kept QB ASN 29 - HN ASP- 30 12.500% * 18.6687% (0.15 4.40 22.35) = 18.669% kept QB MET 102 - HN ASP- 30 12.500% * 0.5075% (0.92 0.02 0.02) = 0.508% QB ASP- 105 - HN ASP- 30 12.500% * 0.3992% (0.72 0.02 0.02) = 0.399% QB ASP- 112 - HN ASP- 30 12.500% * 0.2893% (0.52 0.02 0.02) = 0.289% HB2 ASP- 75 - HN ASP- 30 12.500% * 0.0848% (0.15 0.02 0.02) = 0.085% QE LYS+ 99 - HN ASP- 30 12.500% * 0.0744% (0.13 0.02 0.02) = 0.074% Peak 397 (3.91, 8.07, 122.20 ppm): 8 chemical-shift based assignments, quality = 0.77, support = 1.82, residual support = 1.1: HB3 SER 27 - HN ASP- 30 12.500% * 45.1713% (0.99 2.10 1.53) = 45.171% kept HA LYS+ 33 - HN ASP- 30 12.500% * 30.4888% (0.56 2.49 1.33) = 30.489% kept HA VAL 38 - HN ASP- 30 12.500% * 7.3369% (0.64 0.52 0.02) = 7.337% kept HA2 GLY 76 - HN ASP- 30 12.500% * 7.0819% (0.72 0.45 0.02) = 7.082% kept HD3 PRO 23 - HN ASP- 30 12.500% * 6.2997% (0.68 0.42 0.02) = 6.300% kept HA LEU 68 - HN ASP- 30 12.500% * 1.9784% (0.13 0.68 0.02) = 1.978% kept QA GLY 86 - HN ASP- 30 12.500% * 1.5846% (0.37 0.20 0.23) = 1.585% kept HB3 SER 45 - HN ASP- 30 12.500% * 0.0585% (0.13 0.02 0.02) = 0.058% Peak 398 (8.07, 8.07, 122.20 ppm): 1 diagonal assignment: HN ASP- 30 - HN ASP- 30 (0.94) kept Peak 399 (4.76, 8.07, 122.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 400 (8.97, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.644, support = 0.52, residual support = 1.53: T HN SER 27 - HN ASP- 30 100.000% *100.0000% (0.64 10.00 0.52 1.53) = 100.000% kept Peak 401 (0.86, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.671, support = 0.926, residual support = 1.18: QD1 LEU 50 - HN ASP- 30 8.333% * 42.5302% (0.94 0.76 1.79) = 42.530% kept HG LEU 71 - HN ASP- 30 8.333% * 25.9464% (0.20 2.21 1.61) = 25.946% kept QD1 ILE 9 - HN ASP- 30 8.333% * 5.9932% (0.72 0.14 0.02) = 5.993% kept QD2 LEU 37 - HN ASP- 30 8.333% * 5.1396% (0.98 0.09 0.02) = 5.140% kept QG2 ILE 9 - HN ASP- 30 8.333% * 5.0060% (0.60 0.14 0.02) = 5.006% kept QD1 LEU 68 - HN ASP- 30 8.333% * 4.4092% (0.94 0.08 0.02) = 4.409% kept QD1 LEU 7 - HN ASP- 30 8.333% * 3.5680% (0.76 0.08 0.02) = 3.568% kept QG2 VAL 39 - HN ASP- 30 8.333% * 2.9686% (0.56 0.09 0.02) = 2.969% kept QG2 VAL 84 - HN ASP- 30 8.333% * 1.7221% (0.34 0.09 0.02) = 1.722% kept QG2 ILE 79 - HN ASP- 30 8.333% * 1.5818% (0.31 0.09 0.02) = 1.582% kept QG1 VAL 84 - HN ASP- 30 8.333% * 0.7683% (0.64 0.02 0.02) = 0.768% QG1 VAL 114 - HN ASP- 30 8.333% * 0.3665% (0.31 0.02 0.02) = 0.367% Peak 402 (2.04, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.383, support = 3.26, residual support = 7.27: HB2 LEU 31 - HN ASP- 30 8.333% * 72.9212% (0.28 4.39 9.97) = 72.921% kept HG3 GLN 49 - HN ASP- 30 8.333% * 14.4164% (0.99 0.24 0.02) = 14.416% kept HB VAL 38 - HN ASP- 30 8.333% * 6.0957% (0.28 0.37 0.02) = 6.096% kept QG MET 96 - HN ASP- 30 8.333% * 1.1520% (0.96 0.02 0.02) = 1.152% kept HB VAL 97 - HN ASP- 30 8.333% * 1.1019% (0.92 0.02 0.02) = 1.102% kept QB MET 18 - HN ASP- 30 8.333% * 0.9558% (0.80 0.02 0.02) = 0.956% HB VAL 114 - HN ASP- 30 8.333% * 0.8668% (0.72 0.02 0.02) = 0.867% HB ILE 79 - HN ASP- 30 8.333% * 0.7722% (0.64 0.02 0.02) = 0.772% QB LYS+ 99 - HN ASP- 30 8.333% * 0.7722% (0.64 0.02 0.02) = 0.772% HB2 GLN 56 - HN ASP- 30 8.333% * 0.3684% (0.31 0.02 0.02) = 0.368% HG3 GLU- 60 - HN ASP- 30 8.333% * 0.3684% (0.31 0.02 0.02) = 0.368% HG3 MET 46 - HN ASP- 30 8.333% * 0.2090% (0.17 0.02 0.02) = 0.209% Peak 403 (1.33, 8.07, 122.20 ppm): 11 chemical-shift based assignments, quality = 0.841, support = 1.5, residual support = 1.54: HB3 LEU 35 - HN ASP- 30 9.091% * 35.2215% (0.98 1.72 3.55) = 35.222% kept HB3 LEU 28 - HN ASP- 30 9.091% * 29.7324% (0.68 2.07 0.53) = 29.732% kept HG3 LYS+ 58 - HN ASP- 30 9.091% * 16.4566% (0.92 0.85 0.53) = 16.457% kept QG2 THR 10 - HN ASP- 30 9.091% * 16.2336% (0.88 0.87 0.28) = 16.234% kept HB3 LYS+ 21 - HN ASP- 30 9.091% * 0.9366% (0.31 0.15 0.02) = 0.937% QG LYS+ 120 - HN ASP- 30 9.091% * 0.4101% (0.98 0.02 0.02) = 0.410% HG2 LYS+ 20 - HN ASP- 30 9.091% * 0.3630% (0.86 0.02 0.02) = 0.363% HB2 LYS+ 20 - HN ASP- 30 9.091% * 0.2874% (0.68 0.02 0.02) = 0.287% QG LYS+ 109 - HN ASP- 30 9.091% * 0.1427% (0.34 0.02 0.02) = 0.143% HG3 ARG+ 47 - HN ASP- 30 9.091% * 0.1427% (0.34 0.02 0.02) = 0.143% HB3 LEU 7 - HN ASP- 30 9.091% * 0.0733% (0.17 0.02 0.02) = 0.073% Peak 404 (1.84, 8.07, 122.20 ppm): 12 chemical-shift based assignments, quality = 0.704, support = 2.89, residual support = 7.12: HG2 LYS+ 32 - HN ASP- 30 8.333% * 29.4251% (0.92 3.32 10.90) = 29.425% kept QB LYS+ 32 - HN ASP- 30 8.333% * 24.4263% (0.72 3.51 10.90) = 24.426% kept HB2 LEU 35 - HN ASP- 30 8.333% * 15.3292% (0.52 3.04 3.55) = 15.329% kept HG LEU 35 - HN ASP- 30 8.333% * 14.9305% (0.52 2.96 3.55) = 14.930% kept HB2 LEU 50 - HN ASP- 30 8.333% * 8.2045% (0.98 0.87 1.79) = 8.204% kept HB2 LYS+ 58 - HN ASP- 30 8.333% * 4.0107% (0.34 1.23 0.53) = 4.011% kept HB3 LYS+ 58 - HN ASP- 30 8.333% * 1.5415% (0.20 0.80 0.53) = 1.541% kept QG2 THR 10 - HN ASP- 30 8.333% * 1.2817% (0.15 0.87 0.28) = 1.282% kept HB3 MET 46 - HN ASP- 30 8.333% * 0.5497% (0.34 0.17 0.02) = 0.550% HB VAL 82 - HN ASP- 30 8.333% * 0.1393% (0.72 0.02 0.02) = 0.139% HG3 PRO 17 - HN ASP- 30 8.333% * 0.1318% (0.68 0.02 0.02) = 0.132% QB GLU- 60 - HN ASP- 30 8.333% * 0.0296% (0.15 0.02 0.02) = 0.030% Peak 405 (7.52, 8.07, 122.20 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 4.22, residual support = 22.4: HD21 ASN 29 - HN ASP- 30 100.000% *100.0000% (0.72 4.22 22.35) = 100.000% kept Peak 406 (8.12, 8.16, 121.99 ppm): 16 chemical-shift based assignments, quality = 0.184, support = 1.23, residual support = 0.995: HN THR 106 - HN TYR 107 6.250% * 43.8191% (0.11 1.00 2.40 2.25) = 43.819% kept HN THR 2 - HN TYR 107 6.250% * 19.8190% (0.20 1.00 0.61 0.02) = 19.819% kept HN GLY 25 - HN MET 96 6.250% * 14.9900% (0.32 1.00 0.29 0.02) = 14.990% kept HN GLY 25 - HN TYR 107 6.250% * 8.8815% (0.31 1.00 0.18 0.02) = 8.881% kept T HN TYR 100 - HN TYR 107 6.250% * 6.4905% (0.20 10.00 0.02 0.02) = 6.491% kept HN GLU- 8 - HN MET 96 6.250% * 1.0470% (0.32 1.00 0.02 0.02) = 1.047% kept HN GLU- 8 - HN TYR 107 6.250% * 1.0327% (0.32 1.00 0.02 0.02) = 1.033% kept HN LYS+ 119 - HN MET 96 6.250% * 0.7878% (0.24 1.00 0.02 0.02) = 0.788% HN LYS+ 119 - HN TYR 107 6.250% * 0.7771% (0.24 1.00 0.02 0.02) = 0.777% HN THR 2 - HN MET 96 6.250% * 0.6580% (0.20 1.00 0.02 0.02) = 0.658% HN TYR 100 - HN MET 96 6.250% * 0.6580% (0.20 1.00 0.02 0.02) = 0.658% HN THR 106 - HN MET 96 6.250% * 0.3701% (0.11 1.00 0.02 0.02) = 0.370% HN LEU 71 - HN MET 96 6.250% * 0.1900% (0.06 1.00 0.02 0.02) = 0.190% HN LEU 71 - HN TYR 107 6.250% * 0.1874% (0.06 1.00 0.02 0.02) = 0.187% HN ALA 116 - HN MET 96 6.250% * 0.1468% (0.05 1.00 0.02 0.02) = 0.147% HN ALA 116 - HN TYR 107 6.250% * 0.1448% (0.04 1.00 0.02 0.02) = 0.145% Not enough quality. Peak unassigned. Peak 407 (4.57, 8.16, 121.99 ppm): 8 chemical-shift based assignments, quality = 0.19, support = 0.172, residual support = 0.112: HA ASP- 105 - HN TYR 107 12.500% * 70.1342% (0.20 0.24 0.15) = 70.134% kept HA ASP- 105 - HN MET 96 12.500% * 5.9962% (0.20 0.02 0.02) = 5.996% kept HA ASP- 112 - HN MET 96 12.500% * 5.9962% (0.20 0.02 0.02) = 5.996% kept HA ASP- 112 - HN TYR 107 12.500% * 5.9142% (0.20 0.02 0.02) = 5.914% kept HB THR 10 - HN MET 96 12.500% * 4.0643% (0.14 0.02 0.02) = 4.064% kept HB THR 10 - HN TYR 107 12.500% * 4.0087% (0.14 0.02 0.02) = 4.009% kept HA TYR 100 - HN MET 96 12.500% * 1.9564% (0.07 0.02 0.02) = 1.956% kept HA TYR 100 - HN TYR 107 12.500% * 1.9297% (0.07 0.02 0.02) = 1.930% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 408 (4.08, 8.16, 121.99 ppm): 12 chemical-shift based assignments, quality = 0.202, support = 1.34, residual support = 2.12: O HA THR 106 - HN TYR 107 8.333% * 87.9332% (0.20 10.0 1.44 2.25) = 87.933% kept HB THR 106 - HN TYR 107 8.333% * 6.2557% (0.19 1.0 1.10 2.25) = 6.256% kept HA1 GLY 25 - HN MET 96 8.333% * 2.5336% (0.33 1.0 0.25 0.02) = 2.534% kept HA1 GLY 25 - HN TYR 107 8.333% * 1.7702% (0.33 1.0 0.18 0.02) = 1.770% kept HA1 GLY 40 - HN MET 96 8.333% * 0.6183% (0.08 1.0 0.24 0.20) = 0.618% HB2 SER 45 - HN MET 96 8.333% * 0.1774% (0.29 1.0 0.02 0.02) = 0.177% HB2 SER 45 - HN TYR 107 8.333% * 0.1750% (0.29 1.0 0.02 0.02) = 0.175% HA LYS+ 120 - HN MET 96 8.333% * 0.1241% (0.20 1.0 0.02 0.02) = 0.124% HA THR 106 - HN MET 96 8.333% * 0.1241% (0.20 1.0 0.02 0.02) = 0.124% HA LYS+ 120 - HN TYR 107 8.333% * 0.1224% (0.20 1.0 0.02 0.02) = 0.122% HB THR 106 - HN MET 96 8.333% * 0.1158% (0.19 1.0 0.02 0.02) = 0.116% HA1 GLY 40 - HN TYR 107 8.333% * 0.0503% (0.08 1.0 0.02 0.02) = 0.050% Peak 409 (7.30, 8.16, 121.99 ppm): 10 chemical-shift based assignments, quality = 0.117, support = 0.446, residual support = 0.135: HN THR 14 - HN TYR 107 10.000% * 36.3504% (0.12 0.52 0.24) = 36.350% kept QD PHE 16 - HN MET 96 10.000% * 28.8773% (0.07 0.77 0.14) = 28.877% kept QE PHE 91 - HN MET 96 10.000% * 12.6543% (0.14 0.16 0.02) = 12.654% kept QE PHE 91 - HN TYR 107 10.000% * 7.9232% (0.14 0.10 0.02) = 7.923% kept HN ASP- 63 - HN TYR 107 10.000% * 4.5712% (0.08 0.10 0.02) = 4.571% kept HE1 HIS 80 - HN MET 96 10.000% * 3.2828% (0.29 0.02 0.02) = 3.283% kept HE1 HIS 80 - HN TYR 107 10.000% * 3.2380% (0.29 0.02 0.02) = 3.238% kept HN THR 14 - HN MET 96 10.000% * 1.4204% (0.13 0.02 0.02) = 1.420% kept HN ASP- 63 - HN MET 96 10.000% * 0.9437% (0.08 0.02 0.02) = 0.944% QD PHE 16 - HN TYR 107 10.000% * 0.7387% (0.07 0.02 0.02) = 0.739% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 410 (1.42, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.957, support = 3.25, residual support = 9.19: O QB ALA 13 - HN ALA 13 11.111% * 88.8807% (0.96 10.0 3.55 10.34) = 88.881% kept QG2 THR 10 - HN ALA 13 11.111% * 5.6523% (0.97 1.0 1.26 0.02) = 5.652% kept HG2 LYS+ 66 - HN ALA 13 11.111% * 2.0350% (0.93 1.0 0.47 0.02) = 2.035% kept HG3 LYS+ 66 - HN ALA 13 11.111% * 1.9796% (0.92 1.0 0.47 0.02) = 1.980% kept HG2 LYS+ 58 - HN ALA 13 11.111% * 1.3178% (0.97 1.0 0.29 0.02) = 1.318% kept QB ALA 65 - HN ALA 13 11.111% * 0.0544% (0.59 1.0 0.02 0.02) = 0.054% HG13 ILE 9 - HN ALA 13 11.111% * 0.0369% (0.40 1.0 0.02 0.02) = 0.037% HG2 ARG+ 78 - HN ALA 13 11.111% * 0.0277% (0.30 1.0 0.02 0.02) = 0.028% HB2 ARG+ 74 - HN ALA 13 11.111% * 0.0157% (0.17 1.0 0.02 0.02) = 0.016% Peak 411 (7.32, 8.42, 122.01 ppm): 4 chemical-shift based assignments, quality = 0.834, support = 4.23, residual support = 17.3: HN THR 14 - HN ALA 13 25.000% * 80.8675% (0.97 4.68 20.88) = 80.867% kept HE1 HIS 80 - HN ALA 13 25.000% * 10.0274% (0.15 3.76 3.92) = 10.027% kept HN VAL 38 - HN ALA 13 25.000% * 5.8926% (0.30 1.10 0.25) = 5.893% kept HN THR 41 - HN ALA 13 25.000% * 3.2126% (0.59 0.31 0.02) = 3.213% kept Peak 412 (5.12, 8.42, 122.01 ppm): 3 chemical-shift based assignments, quality = 0.932, support = 2.43, residual support = 2.64: HA THR 11 - HN ALA 13 33.333% * 84.0191% (0.97 2.80 3.12) = 84.019% kept HA MET 46 - HN ALA 13 33.333% * 13.2626% (0.81 0.53 0.15) = 13.263% kept HA PHE 51 - HN ALA 13 33.333% * 2.7183% (0.47 0.19 0.02) = 2.718% kept Peak 413 (3.08, 8.42, 122.01 ppm): 5 chemical-shift based assignments, quality = 0.927, support = 4.75, residual support = 16.0: HB2 ASN 12 - HN ALA 13 20.000% * 83.9737% (0.95 5.55 19.08) = 83.974% kept HD2 ARG+ 47 - HN ALA 13 20.000% * 8.5733% (0.81 0.66 0.02) = 8.573% kept HB2 PHE 91 - HN ALA 13 20.000% * 7.2134% (0.84 0.54 0.02) = 7.213% kept HE2 LYS+ 34 - HN ALA 13 20.000% * 0.1626% (0.51 0.02 0.02) = 0.163% HB2 TYR 107 - HN ALA 13 20.000% * 0.0770% (0.24 0.02 0.02) = 0.077% Peak 414 (5.66, 8.42, 122.01 ppm): 1 chemical-shift based assignment, quality = 0.33, support = 1.82, residual support = 3.92: HA HIS 80 - HN ALA 13 100.000% *100.0000% (0.33 1.82 3.92) = 100.000% kept Peak 415 (1.12, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 1.81, residual support = 8.34: QG2 THR 11 - HN ALA 13 11.111% * 36.9080% (0.66 2.41 3.12) = 36.908% kept QG2 THR 14 - HN ALA 13 11.111% * 34.0115% (0.74 1.99 20.88) = 34.012% kept HB3 LEU 68 - HN ALA 13 11.111% * 13.1307% (0.63 0.91 0.61) = 13.131% kept QG2 THR 10 - HN ALA 13 11.111% * 8.8984% (0.31 1.26 0.02) = 8.898% kept HG3 ARG+ 78 - HN ALA 13 11.111% * 4.6146% (0.63 0.32 0.02) = 4.615% kept HG3 LYS+ 20 - HN ALA 13 11.111% * 1.4676% (0.78 0.08 0.02) = 1.468% kept HB3 LYS+ 20 - HN ALA 13 11.111% * 0.4119% (0.89 0.02 0.02) = 0.412% QG2 THR 2 - HN ALA 13 11.111% * 0.3573% (0.78 0.02 0.02) = 0.357% HG3 LYS+ 32 - HN ALA 13 11.111% * 0.2001% (0.43 0.02 0.02) = 0.200% Peak 416 (2.81, 8.42, 122.01 ppm): 1 chemical-shift based assignment, quality = 0.934, support = 5.58, residual support = 19.1: HB3 ASN 12 - HN ALA 13 100.000% *100.0000% (0.93 5.58 19.08) = 100.000% kept Peak 420 (2.92, 8.07, 121.86 ppm): 26 chemical-shift based assignments, quality = 0.196, support = 2.6, residual support = 11.6: O HB2 ASP- 30 - HN ASP- 30 3.846% * 71.3090% (0.19 10.0 3.21 15.34) = 71.309% kept HB2 ASP- 70 - HN ASP- 30 3.846% * 6.8886% (0.19 1.0 1.93 7.83) = 6.889% kept HB2 ASP- 70 - HN VAL 114 3.846% * 4.2416% (0.51 1.0 0.45 0.02) = 4.242% kept HD3 LYS+ 33 - HN ASP- 30 3.846% * 3.0203% (0.10 1.0 1.65 1.33) = 3.020% kept HE2 LYS+ 33 - HN ASP- 30 3.846% * 2.9671% (0.10 1.0 1.62 1.33) = 2.967% kept HD3 LYS+ 33 - HN VAL 114 3.846% * 2.0334% (0.26 1.0 0.42 0.15) = 2.033% kept HE2 LYS+ 33 - HN VAL 114 3.846% * 1.8476% (0.26 1.0 0.38 0.15) = 1.848% kept HE3 LYS+ 58 - HN ASP- 30 3.846% * 1.7890% (0.10 1.0 0.98 0.53) = 1.789% kept HE3 LYS+ 33 - HN ASP- 30 3.846% * 1.6493% (0.08 1.0 1.17 1.33) = 1.649% kept HB2 ASP- 63 - HN ASP- 30 3.846% * 1.4139% (0.19 1.0 0.40 0.02) = 1.414% kept HE3 LYS+ 33 - HN VAL 114 3.846% * 1.0644% (0.20 1.0 0.28 0.15) = 1.064% kept HB2 ASP- 30 - HN VAL 114 3.846% * 0.7210% (0.51 1.0 0.08 0.02) = 0.721% HB3 PHE 16 - HN VAL 114 3.846% * 0.1981% (0.53 1.0 0.02 0.02) = 0.198% HB2 ASP- 63 - HN VAL 114 3.846% * 0.1891% (0.51 1.0 0.02 0.02) = 0.189% HD3 ARG+ 74 - HN VAL 114 3.846% * 0.1452% (0.39 1.0 0.02 0.02) = 0.145% HE3 LYS+ 58 - HN VAL 114 3.846% * 0.0973% (0.26 1.0 0.02 0.02) = 0.097% HB2 ASP- 54 - HN VAL 114 3.846% * 0.0822% (0.22 1.0 0.02 0.02) = 0.082% HB3 PHE 16 - HN ASP- 30 3.846% * 0.0747% (0.20 1.0 0.02 0.02) = 0.075% HB2 PHE 51 - HN VAL 114 3.846% * 0.0556% (0.15 1.0 0.02 0.02) = 0.056% HD3 ARG+ 74 - HN ASP- 30 3.846% * 0.0547% (0.15 1.0 0.02 0.02) = 0.055% HB3 TYR 107 - HN VAL 114 3.846% * 0.0498% (0.13 1.0 0.02 0.02) = 0.050% HB2 ASP- 54 - HN ASP- 30 3.846% * 0.0310% (0.08 1.0 0.02 0.02) = 0.031% HG2 MET 26 - HN VAL 114 3.846% * 0.0271% (0.07 1.0 0.02 0.02) = 0.027% HB2 PHE 51 - HN ASP- 30 3.846% * 0.0210% (0.06 1.0 0.02 0.02) = 0.021% HB3 TYR 107 - HN ASP- 30 3.846% * 0.0188% (0.05 1.0 0.02 0.02) = 0.019% HG2 MET 26 - HN ASP- 30 3.846% * 0.0102% (0.03 1.0 0.02 0.02) = 0.010% Peak 421 (3.92, 8.07, 121.86 ppm): 14 chemical-shift based assignments, quality = 0.153, support = 1.18, residual support = 0.633: HB3 SER 27 - HN ASP- 30 7.143% * 38.4661% (0.12 2.10 1.53) = 38.466% kept HA GLU- 36 - HN ASP- 30 7.143% * 15.8108% (0.08 1.39 0.16) = 15.811% kept HA2 GLY 76 - HN ASP- 30 7.143% * 13.1849% (0.20 0.45 0.02) = 13.185% kept HD3 PRO 23 - HN ASP- 30 7.143% * 12.5932% (0.20 0.42 0.02) = 12.593% kept QA GLY 86 - HN ASP- 30 7.143% * 5.5951% (0.19 0.20 0.23) = 5.595% kept QA GLY 87 - HN ASP- 30 7.143% * 3.4045% (0.07 0.33 0.02) = 3.404% kept HA GLU- 36 - HN VAL 114 7.143% * 2.4152% (0.20 0.08 0.02) = 2.415% kept HA VAL 38 - HN ASP- 30 7.143% * 2.1502% (0.03 0.52 0.02) = 2.150% kept HD3 PRO 23 - HN VAL 114 7.143% * 1.5735% (0.53 0.02 0.02) = 1.574% kept HA2 GLY 76 - HN VAL 114 7.143% * 1.5493% (0.52 0.02 0.02) = 1.549% kept QA GLY 86 - HN VAL 114 7.143% * 1.5186% (0.51 0.02 0.02) = 1.519% kept HB3 SER 27 - HN VAL 114 7.143% * 0.9737% (0.33 0.02 0.02) = 0.974% QA GLY 87 - HN VAL 114 7.143% * 0.5476% (0.18 0.02 0.02) = 0.548% HA VAL 38 - HN VAL 114 7.143% * 0.2173% (0.07 0.02 0.02) = 0.217% Not enough quality. Peak unassigned. Peak 422 (0.87, 8.07, 121.86 ppm): 20 chemical-shift based assignments, quality = 0.276, support = 0.593, residual support = 1.04: QG1 VAL 114 - HN VAL 114 5.000% * 49.1875% (0.37 0.75 1.17) = 49.187% kept QD1 LEU 50 - HN ASP- 30 5.000% * 25.7871% (0.19 0.76 1.79) = 25.787% kept QG2 VAL 38 - HN ASP- 30 5.000% * 4.9638% (0.08 0.37 0.02) = 4.964% kept QD1 LEU 7 - HN ASP- 30 5.000% * 2.8245% (0.20 0.08 0.02) = 2.825% kept QD2 LEU 37 - HN ASP- 30 5.000% * 2.1838% (0.14 0.09 0.02) = 2.184% kept QD1 LEU 7 - HN VAL 114 5.000% * 1.9053% (0.54 0.02 0.02) = 1.905% kept QD1 LEU 50 - HN VAL 114 5.000% * 1.8063% (0.51 0.02 0.02) = 1.806% kept QD1 LEU 68 - HN ASP- 30 5.000% * 1.7142% (0.12 0.08 0.02) = 1.714% kept QD1 ILE 9 - HN ASP- 30 5.000% * 1.7070% (0.07 0.14 0.02) = 1.707% kept QD2 LEU 37 - HN VAL 114 5.000% * 1.3117% (0.37 0.02 0.02) = 1.312% kept QG2 ILE 9 - HN ASP- 30 5.000% * 1.2478% (0.05 0.14 0.02) = 1.248% kept QD1 LEU 68 - HN VAL 114 5.000% * 1.1582% (0.33 0.02 0.02) = 1.158% kept QG2 VAL 38 - HN VAL 114 5.000% * 0.7167% (0.20 0.02 0.02) = 0.717% QG2 VAL 39 - HN ASP- 30 5.000% * 0.7078% (0.05 0.09 0.02) = 0.708% QD1 ILE 9 - HN VAL 114 5.000% * 0.6514% (0.18 0.02 0.02) = 0.651% QG1 VAL 84 - HN VAL 114 5.000% * 0.5309% (0.15 0.02 0.02) = 0.531% QG1 VAL 114 - HN ASP- 30 5.000% * 0.4946% (0.14 0.02 0.02) = 0.495% QG2 ILE 9 - HN VAL 114 5.000% * 0.4761% (0.13 0.02 0.02) = 0.476% QG2 VAL 39 - HN VAL 114 5.000% * 0.4251% (0.12 0.02 0.02) = 0.425% QG1 VAL 84 - HN ASP- 30 5.000% * 0.2002% (0.06 0.02 0.02) = 0.200% Peak 424 (4.24, 8.31, 121.80 ppm): 10 chemical-shift based assignments, quality = 0.698, support = 1.9, residual support = 4.49: O HA GLU- 101 - HN MET 102 10.000% * 98.9791% (0.71 10.0 1.92 4.54) = 98.979% kept HA LYS+ 99 - HN MET 102 10.000% * 0.5081% (0.22 1.0 0.32 0.02) = 0.508% HA GLU- 3 - HN MET 102 10.000% * 0.0925% (0.63 1.0 0.02 0.02) = 0.092% HA GLU- 94 - HN MET 102 10.000% * 0.0826% (0.57 1.0 0.02 0.02) = 0.083% HA MET 26 - HN MET 102 10.000% * 0.0826% (0.57 1.0 0.02 0.02) = 0.083% HA ALA 116 - HN MET 102 10.000% * 0.0826% (0.57 1.0 0.02 0.02) = 0.083% HB THR 85 - HN MET 102 10.000% * 0.0667% (0.46 1.0 0.02 0.02) = 0.067% HA LEU 71 - HN MET 102 10.000% * 0.0424% (0.29 1.0 0.02 0.02) = 0.042% HB THR 2 - HN MET 102 10.000% * 0.0318% (0.22 1.0 0.02 0.02) = 0.032% HA LYS+ 92 - HN MET 102 10.000% * 0.0318% (0.22 1.0 0.02 0.02) = 0.032% Peak 425 (8.32, 8.31, 121.80 ppm): 1 diagonal assignment: HN MET 102 - HN MET 102 (0.37) kept Peak 426 (4.43, 8.31, 121.80 ppm): 9 chemical-shift based assignments, quality = 0.276, support = 1.39, residual support = 1.16: O HA MET 102 - HN MET 102 11.111% * 76.1029% (0.20 10.0 1.56 1.44) = 76.103% kept HA SER 103 - HN MET 102 11.111% * 15.7698% (0.57 1.0 1.12 0.38) = 15.770% kept HA ASP- 30 - HN MET 102 11.111% * 5.7717% (0.61 1.0 0.38 0.02) = 5.772% kept HA GLN 56 - HN MET 102 11.111% * 1.2688% (0.16 1.0 0.32 0.02) = 1.269% kept HA TYR 107 - HN MET 102 11.111% * 0.2930% (0.59 1.0 0.02 0.02) = 0.293% HA TYR 77 - HN MET 102 11.111% * 0.2809% (0.57 1.0 0.02 0.02) = 0.281% HA SER 113 - HN MET 102 11.111% * 0.2409% (0.49 1.0 0.02 0.02) = 0.241% HB THR 42 - HN MET 102 11.111% * 0.1845% (0.37 1.0 0.02 0.02) = 0.185% HA1 GLY 59 - HN MET 102 11.111% * 0.0875% (0.18 1.0 0.02 0.02) = 0.087% Peak 427 (5.39, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.518, support = 6.41, residual support = 66.0: O HA LYS+ 21 - HN TYR 22 50.000% * 93.1074% (0.54 10.0 6.66 69.94) = 93.107% kept HA TYR 5 - HN TYR 22 50.000% * 6.8926% (0.25 1.0 3.12 12.64) = 6.893% kept Peak 428 (0.65, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.419, support = 4.73, residual support = 5.42: QD1 ILE 48 - HN TYR 22 33.333% * 54.2747% (0.49 5.57 6.34) = 54.275% kept QD1 LEU 31 - HN TYR 22 33.333% * 27.4813% (0.41 3.37 4.93) = 27.481% kept QB ALA 24 - HN TYR 22 33.333% * 18.2440% (0.21 4.32 3.40) = 18.244% kept Peak 429 (1.30, 8.54, 121.66 ppm): 11 chemical-shift based assignments, quality = 0.44, support = 5.13, residual support = 52.1: HB3 LYS+ 21 - HN TYR 22 9.091% * 38.3451% (0.51 6.48 69.94) = 38.345% kept QG LYS+ 21 - HN TYR 22 9.091% * 31.6937% (0.41 6.62 69.94) = 31.694% kept HG2 LYS+ 20 - HN TYR 22 9.091% * 8.3936% (0.19 3.73 27.87) = 8.394% kept QG2 THR 10 - HN TYR 22 9.091% * 8.2491% (0.47 1.53 2.81) = 8.249% kept HG12 ILE 48 - HN TYR 22 9.091% * 6.8745% (0.56 1.06 6.34) = 6.874% kept QG LYS+ 92 - HN TYR 22 9.091% * 2.7409% (0.55 0.43 0.02) = 2.741% kept HB3 LEU 31 - HN TYR 22 9.091% * 1.4732% (0.32 0.39 4.93) = 1.473% kept QG LYS+ 99 - HN TYR 22 9.091% * 1.3108% (0.14 0.80 0.12) = 1.311% kept HG3 LYS+ 58 - HN TYR 22 9.091% * 0.8601% (0.16 0.47 0.79) = 0.860% HG13 ILE 79 - HN TYR 22 9.091% * 0.0329% (0.14 0.02 0.02) = 0.033% QB ALA 116 - HN TYR 22 9.091% * 0.0261% (0.11 0.02 0.02) = 0.026% Peak 430 (2.26, 8.54, 121.66 ppm): 6 chemical-shift based assignments, quality = 0.486, support = 6.57, residual support = 144.2: O HB3 TYR 22 - HN TYR 22 16.667% * 90.4499% (0.49 10.0 7.13 159.32) = 90.450% kept HG2 GLU- 19 - HN TYR 22 16.667% * 4.8675% (0.32 1.0 1.65 1.72) = 4.867% kept HB2 GLN 49 - HN TYR 22 16.667% * 4.5240% (0.56 1.0 0.89 0.55) = 4.524% kept HB VAL 84 - HN TYR 22 16.667% * 0.0963% (0.52 1.0 0.02 0.02) = 0.096% HG2 MET 46 - HN TYR 22 16.667% * 0.0391% (0.21 1.0 0.02 0.78) = 0.039% QG GLU- 94 - HN TYR 22 16.667% * 0.0232% (0.13 1.0 0.02 0.02) = 0.023% Peak 431 (8.87, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.373, support = 5.44, residual support = 12.1: T HN TYR 5 - HN TYR 22 50.000% * 95.7192% (0.37 10.00 5.66 12.64) = 95.719% kept HN MET 18 - HN TYR 22 50.000% * 4.2808% (0.51 1.00 0.65 0.13) = 4.281% kept Peak 432 (6.93, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.539, support = 6.3, residual support = 115.5: QD TYR 22 - HN TYR 22 33.333% * 72.1946% (0.57 7.97 159.32) = 72.195% kept QD TYR 77 - HN TYR 22 33.333% * 16.4135% (0.55 1.88 1.98) = 16.414% kept HD22 ASN 88 - HN TYR 22 33.333% * 11.3919% (0.34 2.07 0.93) = 11.392% kept Peak 433 (3.17, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.524, support = 7.56, residual support = 159.3: O HB2 TYR 22 - HN TYR 22 100.000% *100.0000% (0.52 10.0 7.56 159.32) = 100.000% kept Peak 434 (1.68, 8.54, 121.66 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 1.71, residual support = 4.35: HB3 LYS+ 58 - HN TYR 22 12.500% * 34.9999% (0.55 1.10 0.79) = 35.000% kept QG2 THR 10 - HN TYR 22 12.500% * 24.8738% (0.28 1.53 2.81) = 24.874% kept HB VAL 4 - HN TYR 22 12.500% * 20.6894% (0.13 2.81 1.43) = 20.689% kept HG LEU 7 - HN TYR 22 12.500% * 14.1732% (0.10 2.45 21.67) = 14.173% kept QD LYS+ 99 - HN TYR 22 12.500% * 3.1620% (0.18 0.31 0.12) = 3.162% kept QB LYS+ 92 - HN TYR 22 12.500% * 1.7899% (0.10 0.31 0.02) = 1.790% kept QD LYS+ 109 - HN TYR 22 12.500% * 0.1647% (0.14 0.02 0.02) = 0.165% QB LYS+ 118 - HN TYR 22 12.500% * 0.1471% (0.13 0.02 0.02) = 0.147% Peak 435 (0.86, 8.54, 121.66 ppm): 12 chemical-shift based assignments, quality = 0.503, support = 3.49, residual support = 10.8: QD1 LEU 7 - HN TYR 22 8.333% * 31.4142% (0.51 4.43 21.67) = 31.414% kept QD1 LEU 50 - HN TYR 22 8.333% * 27.6560% (0.57 3.51 11.33) = 27.656% kept QD1 LEU 68 - HN TYR 22 8.333% * 22.9256% (0.47 3.47 2.35) = 22.926% kept QD2 LEU 37 - HN TYR 22 8.333% * 15.2387% (0.51 2.15 1.89) = 15.239% kept QG1 VAL 114 - HN TYR 22 8.333% * 0.9886% (0.25 0.28 0.02) = 0.989% QD1 ILE 9 - HN TYR 22 8.333% * 0.7867% (0.32 0.18 2.43) = 0.787% QG2 ILE 9 - HN TYR 22 8.333% * 0.6230% (0.25 0.18 2.43) = 0.623% QG2 VAL 38 - HN TYR 22 8.333% * 0.1588% (0.11 0.10 0.02) = 0.159% QG1 VAL 84 - HN TYR 22 8.333% * 0.0769% (0.28 0.02 0.02) = 0.077% QG2 VAL 39 - HN TYR 22 8.333% * 0.0650% (0.23 0.02 0.02) = 0.065% QG2 VAL 84 - HN TYR 22 8.333% * 0.0352% (0.13 0.02 0.02) = 0.035% QG2 ILE 79 - HN TYR 22 8.333% * 0.0313% (0.11 0.02 0.02) = 0.031% Peak 436 (4.95, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.521, support = 5.36, residual support = 4.15: HA ASP- 6 - HN TYR 22 33.333% * 44.2901% (0.49 7.04 4.16) = 44.290% kept HA ILE 48 - HN TYR 22 33.333% * 29.1782% (0.56 4.06 6.34) = 29.178% kept HA GLU- 19 - HN TYR 22 33.333% * 26.5317% (0.52 3.97 1.72) = 26.532% kept Peak 437 (5.26, 8.54, 121.66 ppm): 2 chemical-shift based assignments, quality = 0.34, support = 8.56, residual support = 155.1: O HA TYR 22 - HN TYR 22 50.000% * 97.3180% (0.34 10.0 8.76 159.32) = 97.318% kept HA ALA 81 - HN TYR 22 50.000% * 2.6820% (0.18 1.0 1.08 1.97) = 2.682% kept Peak 438 (8.54, 8.54, 121.66 ppm): 1 diagonal assignment: HN TYR 22 - HN TYR 22 (0.52) kept Peak 439 (1.49, 8.54, 121.66 ppm): 8 chemical-shift based assignments, quality = 0.472, support = 4.6, residual support = 46.6: HB2 LYS+ 21 - HN TYR 22 12.500% * 65.5312% (0.49 6.38 69.94) = 65.531% kept QG2 THR 10 - HN TYR 22 12.500% * 17.4697% (0.55 1.53 2.81) = 17.470% kept HG12 ILE 9 - HN TYR 22 12.500% * 8.9429% (0.37 1.17 2.43) = 8.943% kept HB3 LYS+ 58 - HN TYR 22 12.500% * 3.6470% (0.16 1.10 0.79) = 3.647% kept HB3 ARG+ 47 - HN TYR 22 12.500% * 3.1099% (0.47 0.31 0.02) = 3.110% kept HG12 ILE 79 - HN TYR 22 12.500% * 0.7519% (0.19 0.19 0.02) = 0.752% QD LYS+ 32 - HN TYR 22 12.500% * 0.3289% (0.13 0.12 0.45) = 0.329% QG LYS+ 33 - HN TYR 22 12.500% * 0.2185% (0.52 0.02 0.13) = 0.219% Peak 441 (4.21, 8.14, 121.54 ppm): 20 chemical-shift based assignments, quality = 0.411, support = 1.41, residual support = 2.75: O HA LYS+ 99 - HN TYR 100 5.000% * 95.6594% (0.43 10.0 1.43 2.47) = 95.659% kept HA GLU- 101 - HN TYR 100 5.000% * 2.6251% (0.11 1.0 1.57 14.58) = 2.625% kept HA LYS+ 99 - HN TYR 107 5.000% * 0.1377% (0.44 1.0 0.02 0.02) = 0.138% HA LYS+ 92 - HN TYR 107 5.000% * 0.1377% (0.44 1.0 0.02 0.02) = 0.138% HB THR 2 - HN TYR 107 5.000% * 0.1377% (0.44 1.0 0.02 0.02) = 0.138% HA LYS+ 92 - HN TYR 100 5.000% * 0.1335% (0.43 1.0 0.02 0.02) = 0.134% HB THR 2 - HN TYR 100 5.000% * 0.1335% (0.43 1.0 0.02 0.02) = 0.134% HB THR 85 - HN TYR 107 5.000% * 0.1105% (0.35 1.0 0.02 0.02) = 0.110% HB THR 85 - HN TYR 100 5.000% * 0.1072% (0.34 1.0 0.02 0.02) = 0.107% HA THR 2 - HN TYR 107 5.000% * 0.0948% (0.30 1.0 0.02 0.02) = 0.095% HA THR 2 - HN TYR 100 5.000% * 0.0919% (0.29 1.0 0.02 0.02) = 0.092% HA ALA 116 - HN TYR 107 5.000% * 0.0892% (0.28 1.0 0.02 0.02) = 0.089% HA1 GLY 76 - HN TYR 107 5.000% * 0.0892% (0.28 1.0 0.02 0.02) = 0.089% HA ALA 116 - HN TYR 100 5.000% * 0.0866% (0.28 1.0 0.02 0.02) = 0.087% HA1 GLY 76 - HN TYR 100 5.000% * 0.0866% (0.28 1.0 0.02 0.02) = 0.087% HA GLU- 3 - HN TYR 107 5.000% * 0.0726% (0.23 1.0 0.02 0.02) = 0.073% HA GLU- 3 - HN TYR 100 5.000% * 0.0704% (0.22 1.0 0.02 0.02) = 0.070% HA THR 85 - HN TYR 107 5.000% * 0.0518% (0.17 1.0 0.02 0.02) = 0.052% HA THR 85 - HN TYR 100 5.000% * 0.0502% (0.16 1.0 0.02 0.02) = 0.050% HA GLU- 101 - HN TYR 107 5.000% * 0.0344% (0.11 1.0 0.02 0.02) = 0.034% Peak 442 (2.87, 8.14, 121.54 ppm): 8 chemical-shift based assignments, quality = 0.382, support = 2.98, residual support = 38.7: O HB3 TYR 100 - HN TYR 100 12.500% * 99.6097% (0.38 10.0 2.99 38.84) = 99.610% kept HB2 ASP- 83 - HN TYR 107 12.500% * 0.1083% (0.42 1.0 0.02 0.02) = 0.108% HB2 ASP- 83 - HN TYR 100 12.500% * 0.1051% (0.40 1.0 0.02 0.02) = 0.105% HB3 TYR 100 - HN TYR 107 12.500% * 0.1027% (0.39 1.0 0.02 0.02) = 0.103% HE3 LYS+ 33 - HN TYR 107 12.500% * 0.0200% (0.08 1.0 0.02 0.02) = 0.020% HE3 LYS+ 33 - HN TYR 100 12.500% * 0.0195% (0.07 1.0 0.02 0.02) = 0.019% HB2 ASP- 54 - HN TYR 107 12.500% * 0.0177% (0.07 1.0 0.02 0.02) = 0.018% HB2 ASP- 54 - HN TYR 100 12.500% * 0.0171% (0.07 1.0 0.02 0.02) = 0.017% Peak 443 (8.48, 8.48, 121.48 ppm): 2 diagonal assignments: HN GLU- 89 - HN GLU- 89 (0.23) kept HN ASP- 15 - HN ASP- 15 (0.02) kept Peak 444 (2.18, 8.48, 121.48 ppm): 24 chemical-shift based assignments, quality = 0.301, support = 1.63, residual support = 2.05: QG GLU- 89 - HN GLU- 89 4.167% * 37.4054% (0.33 2.40 3.68) = 37.405% kept HB2 LEU 68 - HN GLU- 89 4.167% * 23.8295% (0.34 1.48 1.18) = 23.829% kept HG LEU 68 - HN GLU- 89 4.167% * 22.0200% (0.33 1.41 1.18) = 22.020% kept HB2 GLU- 36 - HN GLU- 89 4.167% * 7.3927% (0.22 0.71 1.42) = 7.393% kept HB2 MET 26 - HN ASP- 15 4.167% * 1.7027% (0.12 0.30 0.02) = 1.703% kept HG3 GLU- 36 - HN GLU- 89 4.167% * 1.6219% (0.14 0.24 1.42) = 1.622% kept HB2 GLU- 36 - HN ASP- 15 4.167% * 1.2772% (0.08 0.34 0.02) = 1.277% kept HB2 MET 26 - HN GLU- 89 4.167% * 1.2589% (0.33 0.08 0.02) = 1.259% kept QG GLU- 89 - HN ASP- 15 4.167% * 0.9268% (0.12 0.17 0.02) = 0.927% HG3 GLU- 19 - HN GLU- 89 4.167% * 0.3227% (0.34 0.02 0.02) = 0.323% QG GLU- 101 - HN GLU- 89 4.167% * 0.3206% (0.34 0.02 0.02) = 0.321% QG GLU- 98 - HN GLU- 89 4.167% * 0.3121% (0.33 0.02 0.02) = 0.312% HG2 GLU- 3 - HN GLU- 89 4.167% * 0.2986% (0.31 0.02 0.02) = 0.299% HG3 GLU- 3 - HN GLU- 89 4.167% * 0.2986% (0.31 0.02 0.02) = 0.299% HB ILE 48 - HN GLU- 89 4.167% * 0.1330% (0.14 0.02 0.02) = 0.133% HB2 LEU 68 - HN ASP- 15 4.167% * 0.1157% (0.12 0.02 0.02) = 0.116% HG3 GLU- 19 - HN ASP- 15 4.167% * 0.1157% (0.12 0.02 0.02) = 0.116% QG GLU- 101 - HN ASP- 15 4.167% * 0.1149% (0.12 0.02 0.02) = 0.115% QG GLU- 98 - HN ASP- 15 4.167% * 0.1119% (0.12 0.02 0.02) = 0.112% HG LEU 68 - HN ASP- 15 4.167% * 0.1119% (0.12 0.02 0.02) = 0.112% HG3 GLU- 3 - HN ASP- 15 4.167% * 0.1070% (0.11 0.02 0.02) = 0.107% HG2 GLU- 3 - HN ASP- 15 4.167% * 0.1070% (0.11 0.02 0.02) = 0.107% HB ILE 48 - HN ASP- 15 4.167% * 0.0477% (0.05 0.02 0.02) = 0.048% HG3 GLU- 36 - HN ASP- 15 4.167% * 0.0477% (0.05 0.02 0.02) = 0.048% Peak 445 (1.86, 8.48, 121.48 ppm): 24 chemical-shift based assignments, quality = 0.138, support = 0.936, residual support = 2.13: O QB GLU- 89 - HN GLU- 89 4.167% * 56.0966% (0.07 10.0 1.16 3.68) = 56.097% kept HB2 LYS+ 69 - HN GLU- 89 4.167% * 17.5794% (0.23 1.0 1.04 0.15) = 17.579% kept HB2 LYS+ 58 - HN GLU- 89 4.167% * 8.5230% (0.32 1.0 0.37 0.02) = 8.523% kept HG3 PRO 17 - HN GLU- 89 4.167% * 6.7427% (0.33 1.0 0.29 0.02) = 6.743% kept HG3 PRO 17 - HN ASP- 15 4.167% * 6.5031% (0.12 1.0 0.77 0.52) = 6.503% kept HB2 LEU 50 - HN GLU- 89 4.167% * 1.6984% (0.14 1.0 0.17 0.02) = 1.698% kept HB VAL 82 - HN GLU- 89 4.167% * 0.4636% (0.32 1.0 0.02 0.02) = 0.464% QB LYS+ 32 - HN GLU- 89 4.167% * 0.4636% (0.32 1.0 0.02 0.02) = 0.464% QB GLU- 60 - HN GLU- 89 4.167% * 0.3558% (0.25 1.0 0.02 0.02) = 0.356% QB GLU- 98 - HN GLU- 89 4.167% * 0.1839% (0.13 1.0 0.02 0.02) = 0.184% HB VAL 82 - HN ASP- 15 4.167% * 0.1661% (0.12 1.0 0.02 0.02) = 0.166% QB LYS+ 32 - HN ASP- 15 4.167% * 0.1661% (0.12 1.0 0.02 0.02) = 0.166% HB2 LYS+ 58 - HN ASP- 15 4.167% * 0.1661% (0.12 1.0 0.02 0.02) = 0.166% HG2 LYS+ 32 - HN GLU- 89 4.167% * 0.1512% (0.10 1.0 0.02 0.02) = 0.151% QB GLU- 60 - HN ASP- 15 4.167% * 0.1275% (0.09 1.0 0.02 0.02) = 0.128% HB VAL 39 - HN GLU- 89 4.167% * 0.1222% (0.08 1.0 0.02 0.02) = 0.122% HB2 LYS+ 69 - HN ASP- 15 4.167% * 0.1206% (0.08 1.0 0.02 0.02) = 0.121% HB3 LYS+ 58 - HN GLU- 89 4.167% * 0.0729% (0.05 1.0 0.02 0.02) = 0.073% HB2 LEU 50 - HN ASP- 15 4.167% * 0.0722% (0.05 1.0 0.02 0.02) = 0.072% QB GLU- 98 - HN ASP- 15 4.167% * 0.0659% (0.05 1.0 0.02 0.02) = 0.066% HG2 LYS+ 32 - HN ASP- 15 4.167% * 0.0542% (0.04 1.0 0.02 0.02) = 0.054% HB VAL 39 - HN ASP- 15 4.167% * 0.0438% (0.03 1.0 0.02 0.02) = 0.044% QB GLU- 89 - HN ASP- 15 4.167% * 0.0348% (0.02 1.0 0.02 0.02) = 0.035% HB3 LYS+ 58 - HN ASP- 15 4.167% * 0.0261% (0.02 1.0 0.02 0.02) = 0.026% Not enough quality. Peak unassigned. Peak 446 (4.69, 8.48, 121.48 ppm): 10 chemical-shift based assignments, quality = 0.321, support = 1.68, residual support = 4.2: O HA ASN 88 - HN GLU- 89 10.000% * 96.1947% (0.33 10.0 1.73 4.37) = 96.195% kept HA ASP- 52 - HN GLU- 89 10.000% * 1.7818% (0.15 1.0 0.69 0.02) = 1.782% kept HA SER 27 - HN GLU- 89 10.000% * 1.0994% (0.28 1.0 0.23 0.02) = 1.099% kept HA MET 18 - HN GLU- 89 10.000% * 0.6681% (0.19 1.0 0.21 0.02) = 0.668% HA ASP- 63 - HN GLU- 89 10.000% * 0.1031% (0.30 1.0 0.02 0.02) = 0.103% HA ASN 88 - HN ASP- 15 10.000% * 0.0398% (0.12 1.0 0.02 0.02) = 0.040% HA ASP- 63 - HN ASP- 15 10.000% * 0.0369% (0.11 1.0 0.02 0.02) = 0.037% HA SER 27 - HN ASP- 15 10.000% * 0.0344% (0.10 1.0 0.02 0.02) = 0.034% HA MET 18 - HN ASP- 15 10.000% * 0.0233% (0.07 1.0 0.02 0.02) = 0.023% HA ASP- 52 - HN ASP- 15 10.000% * 0.0185% (0.05 1.0 0.02 0.02) = 0.018% Peak 447 (1.98, 8.48, 121.48 ppm): 22 chemical-shift based assignments, quality = 0.178, support = 0.831, residual support = 0.61: HB3 GLU- 36 - HN GLU- 89 4.545% * 35.6400% (0.17 1.43 1.42) = 35.640% kept HG3 PRO 23 - HN GLU- 89 4.545% * 18.0852% (0.17 0.73 0.14) = 18.085% kept HG2 PRO 17 - HN GLU- 89 4.545% * 17.5089% (0.34 0.34 0.02) = 17.509% kept HG2 PRO 17 - HN ASP- 15 4.545% * 14.0629% (0.12 0.77 0.52) = 14.063% kept HB3 MET 26 - HN ASP- 15 4.545% * 4.0508% (0.09 0.30 0.02) = 4.051% kept HB3 MET 26 - HN GLU- 89 4.545% * 2.9950% (0.25 0.08 0.02) = 2.995% kept HG3 PRO 23 - HN ASP- 15 4.545% * 2.4301% (0.06 0.27 0.02) = 2.430% kept HB3 GLU- 36 - HN ASP- 15 4.545% * 0.9838% (0.06 0.11 0.02) = 0.984% HB2 LYS+ 33 - HN GLU- 89 4.545% * 0.7426% (0.25 0.02 0.02) = 0.743% HB2 GLU- 19 - HN GLU- 89 4.545% * 0.6203% (0.21 0.02 0.02) = 0.620% HB ILE 9 - HN ASP- 15 4.545% * 0.5586% (0.04 0.09 0.02) = 0.559% QG MET 102 - HN GLU- 89 4.545% * 0.4585% (0.15 0.02 0.02) = 0.459% HB ILE 9 - HN GLU- 89 4.545% * 0.3488% (0.12 0.02 0.02) = 0.349% HB2 LYS+ 33 - HN ASP- 15 4.545% * 0.2661% (0.09 0.02 0.02) = 0.266% HB3 LYS+ 34 - HN GLU- 89 4.545% * 0.2277% (0.08 0.02 0.02) = 0.228% HB2 MET 46 - HN GLU- 89 4.545% * 0.2277% (0.08 0.02 0.02) = 0.228% HB2 GLU- 19 - HN ASP- 15 4.545% * 0.2223% (0.07 0.02 0.02) = 0.222% HG3 MET 46 - HN GLU- 89 4.545% * 0.1791% (0.06 0.02 0.02) = 0.179% QG MET 102 - HN ASP- 15 4.545% * 0.1643% (0.05 0.02 0.02) = 0.164% HB3 LYS+ 34 - HN ASP- 15 4.545% * 0.0816% (0.03 0.02 0.02) = 0.082% HB2 MET 46 - HN ASP- 15 4.545% * 0.0816% (0.03 0.02 0.02) = 0.082% HG3 MET 46 - HN ASP- 15 4.545% * 0.0642% (0.02 0.02 0.02) = 0.064% Not enough quality. Peak unassigned. Peak 448 (2.78, 8.48, 121.48 ppm): 6 chemical-shift based assignments, quality = 0.316, support = 2.12, residual support = 3.33: QB ASN 88 - HN GLU- 89 16.667% * 72.2834% (0.34 2.67 4.37) = 72.283% kept HB2 ASP- 6 - HN GLU- 89 16.667% * 16.9383% (0.34 0.62 0.14) = 16.938% kept HG2 GLU- 36 - HN GLU- 89 16.667% * 10.3006% (0.15 0.84 1.42) = 10.301% kept HB2 ASP- 6 - HN ASP- 15 16.667% * 0.1956% (0.12 0.02 0.02) = 0.196% QB ASN 88 - HN ASP- 15 16.667% * 0.1943% (0.12 0.02 0.02) = 0.194% HG2 GLU- 36 - HN ASP- 15 16.667% * 0.0879% (0.05 0.02 0.02) = 0.088% Peak 449 (3.94, 8.48, 121.48 ppm): 14 chemical-shift based assignments, quality = 0.244, support = 0.972, residual support = 0.689: QA GLY 87 - HN GLU- 89 7.143% * 41.1364% (0.26 1.23 0.40) = 41.136% kept HA GLU- 36 - HN GLU- 89 7.143% * 35.1980% (0.27 1.00 1.42) = 35.198% kept HD3 PRO 23 - HN GLU- 89 7.143% * 17.7881% (0.22 0.63 0.14) = 17.788% kept HB3 SER 27 - HN GLU- 89 7.143% * 1.1910% (0.08 0.12 0.02) = 1.191% kept HA GLU- 36 - HN ASP- 15 7.143% * 1.1738% (0.10 0.09 0.02) = 1.174% kept HD3 PRO 23 - HN ASP- 15 7.143% * 1.0107% (0.08 0.10 0.02) = 1.011% kept QA GLY 86 - HN GLU- 89 7.143% * 0.8101% (0.31 0.02 0.02) = 0.810% HA2 GLY 76 - HN GLU- 89 7.143% * 0.5323% (0.21 0.02 0.02) = 0.532% QA GLY 86 - HN ASP- 15 7.143% * 0.2903% (0.11 0.02 0.02) = 0.290% HA LEU 28 - HN GLU- 89 7.143% * 0.2709% (0.10 0.02 0.02) = 0.271% QA GLY 87 - HN ASP- 15 7.143% * 0.2404% (0.09 0.02 0.02) = 0.240% HA2 GLY 76 - HN ASP- 15 7.143% * 0.1908% (0.07 0.02 0.02) = 0.191% HA LEU 28 - HN ASP- 15 7.143% * 0.0971% (0.04 0.02 0.02) = 0.097% HB3 SER 27 - HN ASP- 15 7.143% * 0.0700% (0.03 0.02 0.02) = 0.070% Peak 450 (4.18, 8.48, 121.48 ppm): 24 chemical-shift based assignments, quality = 0.225, support = 2.1, residual support = 3.59: O HA GLU- 89 - HN GLU- 89 4.167% * 95.3372% (0.23 10.0 2.15 3.68) = 95.337% kept HB THR 14 - HN ASP- 15 4.167% * 2.8200% (0.07 1.0 1.87 2.71) = 2.820% kept HA GLU- 89 - HN ASP- 15 4.167% * 0.8604% (0.08 1.0 0.50 0.02) = 0.860% HA THR 85 - HN GLU- 89 4.167% * 0.1245% (0.30 1.0 0.02 0.02) = 0.124% HA LEU 37 - HN GLU- 89 4.167% * 0.0953% (0.23 1.0 0.02 1.65) = 0.095% HA1 GLY 76 - HN GLU- 89 4.167% * 0.0898% (0.22 1.0 0.02 0.02) = 0.090% HB THR 14 - HN GLU- 89 4.167% * 0.0842% (0.21 1.0 0.02 0.02) = 0.084% HA THR 2 - HN GLU- 89 4.167% * 0.0842% (0.21 1.0 0.02 0.02) = 0.084% HA LYS+ 118 - HN GLU- 89 4.167% * 0.0786% (0.19 1.0 0.02 0.02) = 0.079% HA GLU- 98 - HN GLU- 89 4.167% * 0.0676% (0.17 1.0 0.02 0.02) = 0.068% HA VAL 84 - HN GLU- 89 4.167% * 0.0571% (0.14 1.0 0.02 0.02) = 0.057% HA THR 85 - HN ASP- 15 4.167% * 0.0446% (0.11 1.0 0.02 0.02) = 0.045% HA LEU 37 - HN ASP- 15 4.167% * 0.0342% (0.08 1.0 0.02 0.02) = 0.034% HA1 GLY 76 - HN ASP- 15 4.167% * 0.0322% (0.08 1.0 0.02 0.02) = 0.032% HA THR 2 - HN ASP- 15 4.167% * 0.0302% (0.07 1.0 0.02 0.02) = 0.030% HA LYS+ 118 - HN ASP- 15 4.167% * 0.0282% (0.07 1.0 0.02 0.02) = 0.028% HA GLU- 98 - HN ASP- 15 4.167% * 0.0242% (0.06 1.0 0.02 0.02) = 0.024% HA LYS+ 99 - HN GLU- 89 4.167% * 0.0214% (0.05 1.0 0.02 0.02) = 0.021% HB THR 2 - HN GLU- 89 4.167% * 0.0214% (0.05 1.0 0.02 0.02) = 0.021% HA LYS+ 92 - HN GLU- 89 4.167% * 0.0214% (0.05 1.0 0.02 0.02) = 0.021% HA VAL 84 - HN ASP- 15 4.167% * 0.0204% (0.05 1.0 0.02 0.02) = 0.020% HA LYS+ 92 - HN ASP- 15 4.167% * 0.0077% (0.02 1.0 0.02 0.02) = 0.008% HB THR 2 - HN ASP- 15 4.167% * 0.0077% (0.02 1.0 0.02 0.02) = 0.008% HA LYS+ 99 - HN ASP- 15 4.167% * 0.0077% (0.02 1.0 0.02 0.02) = 0.008% Peak 451 (3.33, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.892, support = 5.03, residual support = 48.5: O QB TYR 77 - HN TYR 77 25.000% * 66.8167% (0.92 10.0 4.81 47.96) = 66.817% kept HD2 ARG+ 74 - HN TYR 77 25.000% * 17.4268% (0.87 1.0 5.55 49.73) = 17.427% kept HA ARG+ 74 - HN TYR 77 25.000% * 15.7294% (0.80 1.0 5.43 49.73) = 15.729% kept HB2 HIS 80 - HN TYR 77 25.000% * 0.0272% (0.37 1.0 0.02 0.02) = 0.027% Peak 452 (9.25, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.67, residual support = 12.7: T HN GLY 76 - HN TYR 77 33.333% * 51.5023% (1.00 10.00 5.36 23.16) = 51.502% kept T HN ASP- 6 - HN TYR 77 33.333% * 48.2786% (0.99 10.00 1.89 1.54) = 48.279% kept HN HIS 80 - HN TYR 77 33.333% * 0.2191% (0.87 1.00 0.10 0.02) = 0.219% Peak 453 (7.60, 7.61, 121.44 ppm): 1 diagonal assignment: HN TYR 77 - HN TYR 77 (0.99) kept Peak 454 (4.45, 7.61, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.884, support = 4.14, residual support = 43.4: O HA TYR 77 - HN TYR 77 16.667% * 90.3881% (0.89 10.0 4.45 47.96) = 90.388% kept HA MET 102 - HN TYR 77 16.667% * 6.6221% (0.89 1.0 1.47 0.02) = 6.622% kept HA ASP- 30 - HN TYR 77 16.667% * 1.4750% (0.83 1.0 0.35 0.02) = 1.475% kept HA ASP- 44 - HN TYR 77 16.667% * 1.4724% (0.25 1.0 1.17 1.31) = 1.472% kept HA TYR 107 - HN TYR 77 16.667% * 0.0224% (0.22 1.0 0.02 0.02) = 0.022% HA SER 103 - HN TYR 77 16.667% * 0.0199% (0.20 1.0 0.02 0.02) = 0.020% Peak 455 (6.93, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.932, support = 4.22, residual support = 33.8: QD TYR 77 - HN TYR 77 33.333% * 69.3786% (1.00 5.37 47.96) = 69.379% kept QD TYR 22 - HN TYR 77 33.333% * 18.7641% (0.98 1.48 1.98) = 18.764% kept HD22 ASN 88 - HN TYR 77 33.333% * 11.8573% (0.49 1.88 1.01) = 11.857% kept Peak 456 (3.92, 7.61, 121.44 ppm): 8 chemical-shift based assignments, quality = 0.983, support = 3.48, residual support = 21.9: O HA2 GLY 76 - HN TYR 77 12.500% * 94.3807% (1.00 10.0 3.63 23.16) = 94.381% kept HD3 PRO 23 - HN TYR 77 12.500% * 4.1111% (0.99 1.0 0.88 0.44) = 4.111% kept HA GLU- 36 - HN TYR 77 12.500% * 1.2957% (0.22 1.0 1.23 0.45) = 1.296% kept QA GLY 86 - HN TYR 77 12.500% * 0.0757% (0.80 1.0 0.02 0.02) = 0.076% HB3 SER 27 - HN TYR 77 12.500% * 0.0757% (0.80 1.0 0.02 0.02) = 0.076% HA VAL 38 - HN TYR 77 12.500% * 0.0236% (0.25 1.0 0.02 0.02) = 0.024% QA GLY 87 - HN TYR 77 12.500% * 0.0187% (0.20 1.0 0.02 0.02) = 0.019% HA LYS+ 33 - HN TYR 77 12.500% * 0.0187% (0.20 1.0 0.02 0.02) = 0.019% Peak 457 (0.80, 7.61, 121.44 ppm): 3 chemical-shift based assignments, quality = 0.831, support = 3.82, residual support = 6.6: QD2 LEU 7 - HN TYR 77 33.333% * 59.0587% (0.87 5.03 9.65) = 59.059% kept QD2 LEU 61 - HN TYR 77 33.333% * 24.2118% (0.69 2.60 3.30) = 24.212% kept QD2 LEU 28 - HN TYR 77 33.333% * 16.7295% (0.92 1.34 0.60) = 16.730% kept Peak 458 (4.34, 7.61, 121.44 ppm): 9 chemical-shift based assignments, quality = 0.786, support = 2.66, residual support = 4.36: HA ASP- 75 - HN TYR 77 11.111% * 71.7322% (0.72 3.55 6.07) = 71.732% kept HA ASN 29 - HN TYR 77 11.111% * 14.6939% (0.98 0.54 0.02) = 14.694% kept HA LYS+ 66 - HN TYR 77 11.111% * 9.5652% (1.00 0.34 0.02) = 9.565% kept HA LYS+ 69 - HN TYR 77 11.111% * 2.7493% (1.00 0.10 0.02) = 2.749% kept HA ALA 65 - HN TYR 77 11.111% * 0.3819% (0.69 0.02 0.02) = 0.382% HA SER 95 - HN TYR 77 11.111% * 0.2925% (0.52 0.02 0.02) = 0.293% HA ASP- 55 - HN TYR 77 11.111% * 0.2706% (0.49 0.02 0.02) = 0.271% HB2 SER 67 - HN TYR 77 11.111% * 0.2286% (0.41 0.02 0.02) = 0.229% HA VAL 82 - HN TYR 77 11.111% * 0.0858% (0.15 0.02 0.02) = 0.086% Peak 459 (8.80, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.944, support = 4.2, residual support = 29.0: T HN ARG+ 78 - HN TYR 77 50.000% * 99.9815% (0.94 10.00 4.20 28.97) = 99.981% kept HN THR 62 - HN TYR 77 50.000% * 0.0185% (0.17 1.00 0.02 0.15) = 0.019% Peak 460 (4.21, 7.61, 121.44 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 3.54, residual support = 22.5: O HA1 GLY 76 - HN TYR 77 10.000% * 97.1669% (0.69 10.0 3.63 23.16) = 97.167% kept HA LYS+ 99 - HN TYR 77 10.000% * 2.0976% (0.99 1.0 0.30 0.02) = 2.098% kept HA LYS+ 92 - HN TYR 77 10.000% * 0.1402% (0.99 1.0 0.02 0.02) = 0.140% HB THR 2 - HN TYR 77 10.000% * 0.1402% (0.99 1.0 0.02 0.02) = 0.140% HB THR 85 - HN TYR 77 10.000% * 0.1081% (0.76 1.0 0.02 0.02) = 0.108% HA THR 2 - HN TYR 77 10.000% * 0.1027% (0.72 1.0 0.02 0.02) = 0.103% HA ALA 116 - HN TYR 77 10.000% * 0.0858% (0.61 1.0 0.02 0.02) = 0.086% HA GLU- 3 - HN TYR 77 10.000% * 0.0689% (0.49 1.0 0.02 0.02) = 0.069% HA THR 85 - HN TYR 77 10.000% * 0.0582% (0.41 1.0 0.02 0.02) = 0.058% HA GLU- 101 - HN TYR 77 10.000% * 0.0315% (0.22 1.0 0.02 0.02) = 0.031% Peak 461 (5.15, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.951, support = 3.92, residual support = 9.54: HA LEU 7 - HN TYR 77 50.000% * 89.3705% (0.98 4.30 9.65) = 89.371% kept HA PHE 51 - HN TYR 77 50.000% * 10.6295% (0.72 0.69 8.70) = 10.629% kept Peak 462 (1.29, 7.61, 121.44 ppm): 11 chemical-shift based assignments, quality = 0.794, support = 2.25, residual support = 7.44: HB3 LEU 31 - HN TYR 77 9.091% * 37.1976% (1.00 2.42 13.42) = 37.198% kept QG2 THR 10 - HN TYR 77 9.091% * 28.1621% (0.78 2.35 2.74) = 28.162% kept HG LEU 31 - HN TYR 77 9.091% * 12.3555% (0.17 4.59 13.42) = 12.356% kept HG13 ILE 79 - HN TYR 77 9.091% * 9.6292% (0.83 0.75 0.02) = 9.629% kept QG LYS+ 21 - HN TYR 77 9.091% * 7.9812% (0.96 0.54 0.24) = 7.981% kept QG LYS+ 99 - HN TYR 77 9.091% * 3.0292% (0.83 0.24 0.02) = 3.029% kept HB3 LYS+ 21 - HN TYR 77 9.091% * 0.5693% (0.31 0.12 0.24) = 0.569% HG LEU 50 - HN TYR 77 9.091% * 0.4070% (0.31 0.09 0.55) = 0.407% QB ALA 116 - HN TYR 77 9.091% * 0.2348% (0.76 0.02 0.02) = 0.235% QG LYS+ 92 - HN TYR 77 9.091% * 0.2231% (0.72 0.02 0.02) = 0.223% HG12 ILE 48 - HN TYR 77 9.091% * 0.2110% (0.69 0.02 2.01) = 0.211% Peak 465 (6.82, 7.61, 121.44 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 4.0, residual support = 48.0: QE TYR 77 - HN TYR 77 100.000% *100.0000% (0.25 4.00 47.96) = 100.000% kept Peak 466 (2.64, 8.35, 121.42 ppm): 6 chemical-shift based assignments, quality = 0.344, support = 2.08, residual support = 3.82: O QB ASP- 105 - HN ASP- 105 16.667% * 98.3498% (0.35 10.0 2.11 3.89) = 98.350% kept HB3 ASP- 70 - HN ASP- 105 16.667% * 1.3685% (0.28 1.0 0.34 0.02) = 1.368% kept HE2 LYS+ 32 - HN ASP- 105 16.667% * 0.0878% (0.31 1.0 0.02 0.02) = 0.088% QB MET 102 - HN ASP- 105 16.667% * 0.0838% (0.29 1.0 0.02 0.02) = 0.084% QB ASP- 112 - HN ASP- 105 16.667% * 0.0796% (0.28 1.0 0.02 0.02) = 0.080% HB2 ASP- 75 - HN ASP- 105 16.667% * 0.0305% (0.11 1.0 0.02 0.02) = 0.030% Peak 467 (4.59, 8.35, 121.42 ppm): 4 chemical-shift based assignments, quality = 0.364, support = 1.93, residual support = 3.88: O HA ASP- 105 - HN ASP- 105 25.000% * 99.8224% (0.36 10.0 1.93 3.89) = 99.822% kept HA ASP- 112 - HN ASP- 105 25.000% * 0.1033% (0.36 1.0 0.02 0.02) = 0.103% HA TRP 117 - HN ASP- 105 25.000% * 0.0574% (0.20 1.0 0.02 0.02) = 0.057% HA THR 42 - HN ASP- 105 25.000% * 0.0168% (0.06 1.0 0.02 0.02) = 0.017% Peak 468 (8.35, 8.35, 121.42 ppm): 1 diagonal assignment: HN ASP- 105 - HN ASP- 105 (0.38) kept Peak 469 (4.77, 8.35, 121.42 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 470 (3.85, 8.35, 121.42 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 0.0867, residual support = 0.02: QB SER 103 - HN ASP- 105 9.091% * 54.9434% (0.32 0.14 0.02) = 54.943% kept HD2 PRO 17 - HN ASP- 105 9.091% * 8.3461% (0.35 0.02 0.02) = 8.346% kept HA1 GLY 64 - HN ASP- 105 9.091% * 6.0202% (0.25 0.02 0.02) = 6.020% kept QB SER 95 - HN ASP- 105 9.091% * 6.0202% (0.25 0.02 0.02) = 6.020% kept HB THR 41 - HN ASP- 105 9.091% * 6.0202% (0.25 0.02 0.02) = 6.020% kept HA VAL 39 - HN ASP- 105 9.091% * 5.2687% (0.22 0.02 0.02) = 5.269% kept HA1 GLY 108 - HN ASP- 105 9.091% * 3.4927% (0.14 0.02 0.02) = 3.493% kept QB SER 113 - HN ASP- 105 9.091% * 2.8723% (0.12 0.02 0.02) = 2.872% kept HB3 SER 67 - HN ASP- 105 9.091% * 2.8723% (0.12 0.02 0.02) = 2.872% kept HB3 SER 45 - HN ASP- 105 9.091% * 2.0719% (0.09 0.02 0.02) = 2.072% kept HA LEU 68 - HN ASP- 105 9.091% * 2.0719% (0.09 0.02 0.02) = 2.072% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 471 (8.95, 8.96, 121.13 ppm): 1 diagonal assignment: HN SER 27 - HN SER 27 (0.63) kept Peak 472 (4.25, 8.96, 121.13 ppm): 9 chemical-shift based assignments, quality = 0.677, support = 5.6, residual support = 75.7: O HA MET 26 - HN SER 27 11.111% * 99.5839% (0.68 10.0 5.62 75.98) = 99.584% kept HA GLU- 94 - HN SER 27 11.111% * 0.0996% (0.68 1.0 0.02 0.02) = 0.100% HA LEU 71 - HN SER 27 11.111% * 0.0872% (0.60 1.0 0.02 0.02) = 0.087% HA GLU- 101 - HN SER 27 11.111% * 0.0768% (0.52 1.0 0.02 0.02) = 0.077% HA GLU- 3 - HN SER 27 11.111% * 0.0450% (0.31 1.0 0.02 0.02) = 0.045% HA ALA 116 - HN SER 27 11.111% * 0.0343% (0.23 1.0 0.02 0.02) = 0.034% HA LEU 35 - HN SER 27 11.111% * 0.0310% (0.21 1.0 0.02 1.07) = 0.031% HB THR 85 - HN SER 27 11.111% * 0.0224% (0.15 1.0 0.02 0.02) = 0.022% HB THR 62 - HN SER 27 11.111% * 0.0199% (0.14 1.0 0.02 0.02) = 0.020% Peak 473 (2.93, 8.96, 121.13 ppm): 12 chemical-shift based assignments, quality = 0.421, support = 3.76, residual support = 38.6: HG2 MET 26 - HN SER 27 8.333% * 50.5126% (0.31 6.69 75.98) = 50.513% kept HD3 LYS+ 33 - HN SER 27 8.333% * 17.7849% (0.62 1.18 0.20) = 17.785% kept HE3 LYS+ 58 - HN SER 27 8.333% * 8.6471% (0.62 0.57 0.41) = 8.647% kept HE2 LYS+ 33 - HN SER 27 8.333% * 7.4324% (0.62 0.49 0.20) = 7.432% kept HB2 ASP- 30 - HN SER 27 8.333% * 7.1495% (0.39 0.75 1.53) = 7.149% kept HB2 PHE 51 - HN SER 27 8.333% * 6.2793% (0.47 0.54 0.02) = 6.279% kept HB2 ASP- 70 - HN SER 27 8.333% * 0.7369% (0.39 0.08 0.02) = 0.737% HB2 ASP- 55 - HN SER 27 8.333% * 0.7135% (0.23 0.12 0.02) = 0.714% HB3 PHE 16 - HN SER 27 8.333% * 0.2313% (0.47 0.02 0.30) = 0.231% HB3 TYR 107 - HN SER 27 8.333% * 0.2178% (0.44 0.02 0.02) = 0.218% HB2 ASP- 63 - HN SER 27 8.333% * 0.1907% (0.39 0.02 0.02) = 0.191% HD3 ARG+ 74 - HN SER 27 8.333% * 0.1039% (0.21 0.02 0.02) = 0.104% Peak 474 (3.91, 8.96, 121.13 ppm): 6 chemical-shift based assignments, quality = 0.64, support = 5.17, residual support = 14.1: O HB3 SER 27 - HN SER 27 16.667% * 81.9172% (0.68 10.0 5.90 17.22) = 81.917% kept HD3 PRO 23 - HN SER 27 16.667% * 6.8585% (0.55 1.0 2.07 0.12) = 6.859% kept HA LYS+ 33 - HN SER 27 16.667% * 4.3168% (0.31 1.0 2.33 0.20) = 4.317% kept HA VAL 38 - HN SER 27 16.667% * 3.7571% (0.36 1.0 1.73 0.02) = 3.757% kept HA2 GLY 76 - HN SER 27 16.667% * 3.1101% (0.57 1.0 0.90 0.02) = 3.110% kept QA GLY 86 - HN SER 27 16.667% * 0.0402% (0.33 1.0 0.02 0.02) = 0.040% Peak 475 (2.45, 8.96, 121.13 ppm): 5 chemical-shift based assignments, quality = 0.197, support = 4.12, residual support = 50.3: HG3 MET 26 - HN SER 27 20.000% * 66.1824% (0.11 6.02 75.98) = 66.182% kept HB3 ASP- 54 - HN SER 27 20.000% * 19.2495% (0.31 0.60 0.11) = 19.249% kept HB3 ASP- 83 - HN SER 27 20.000% * 9.9183% (0.62 0.16 0.02) = 9.918% kept QB ASP- 15 - HN SER 27 20.000% * 3.7852% (0.17 0.21 0.02) = 3.785% kept HB3 ASP- 90 - HN SER 27 20.000% * 0.8645% (0.42 0.02 0.02) = 0.865% Peak 476 (4.39, 8.96, 121.13 ppm): 8 chemical-shift based assignments, quality = 0.506, support = 0.643, residual support = 0.231: HA LYS+ 58 - HN SER 27 12.500% * 54.6061% (0.57 0.92 0.41) = 54.606% kept HA ASP- 70 - HN SER 27 12.500% * 17.0018% (0.66 0.25 0.02) = 17.002% kept HA VAL 4 - HN SER 27 12.500% * 12.4977% (0.33 0.36 0.02) = 12.498% kept HA1 GLY 59 - HN SER 27 12.500% * 7.5999% (0.31 0.24 0.02) = 7.600% kept HB2 SER 67 - HN SER 27 12.500% * 5.9855% (0.11 0.55 0.02) = 5.985% kept HA ARG+ 110 - HN SER 27 12.500% * 1.3396% (0.65 0.02 0.02) = 1.340% kept HA GLN 56 - HN SER 27 12.500% * 0.6893% (0.33 0.02 0.02) = 0.689% HB THR 42 - HN SER 27 12.500% * 0.2802% (0.14 0.02 0.02) = 0.280% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 477 (2.19, 8.96, 121.13 ppm): 13 chemical-shift based assignments, quality = 0.601, support = 4.65, residual support = 56.3: HB2 MET 26 - HN SER 27 7.692% * 74.0655% (0.68 5.99 75.98) = 74.066% kept HB2 GLU- 36 - HN SER 27 7.692% * 6.1249% (0.28 1.19 0.02) = 6.125% kept HG LEU 68 - HN SER 27 7.692% * 5.3882% (0.68 0.44 0.02) = 5.388% kept HG2 PRO 23 - HN SER 27 7.692% * 4.7079% (0.17 1.51 0.12) = 4.708% kept HG3 GLU- 36 - HN SER 27 7.692% * 3.1113% (0.44 0.39 0.02) = 3.111% kept HB ILE 48 - HN SER 27 7.692% * 3.0854% (0.15 1.11 0.78) = 3.085% kept HG2 GLU- 3 - HN SER 27 7.692% * 1.1908% (0.69 0.10 0.02) = 1.191% kept HG3 GLU- 3 - HN SER 27 7.692% * 1.1908% (0.69 0.10 0.02) = 1.191% kept QG GLU- 89 - HN SER 27 7.692% * 0.2472% (0.68 0.02 0.02) = 0.247% HG3 GLU- 19 - HN SER 27 7.692% * 0.2359% (0.65 0.02 0.02) = 0.236% HB2 LEU 68 - HN SER 27 7.692% * 0.2359% (0.65 0.02 0.02) = 0.236% QG GLU- 101 - HN SER 27 7.692% * 0.2164% (0.60 0.02 0.02) = 0.216% QG GLU- 98 - HN SER 27 7.692% * 0.1997% (0.55 0.02 0.02) = 0.200% Peak 478 (5.20, 8.96, 121.13 ppm): 1 chemical-shift based assignment, quality = 0.136, support = 0.323, residual support = 0.645: HA LEU 50 - HN SER 27 100.000% *100.0000% (0.14 0.32 0.65) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 479 (4.68, 8.96, 121.13 ppm): 7 chemical-shift based assignments, quality = 0.677, support = 6.08, residual support = 17.1: O HA SER 27 - HN SER 27 14.286% * 99.4640% (0.68 10.0 6.11 17.22) = 99.464% kept HA MET 18 - HN SER 27 14.286% * 0.3680% (0.65 1.0 0.08 0.02) = 0.368% HA ASN 88 - HN SER 27 14.286% * 0.0609% (0.42 1.0 0.02 0.66) = 0.061% HA ASP- 63 - HN SER 27 14.286% * 0.0488% (0.33 1.0 0.02 0.02) = 0.049% HA SER 67 - HN SER 27 14.286% * 0.0223% (0.15 1.0 0.02 0.02) = 0.022% HA LEU 61 - HN SER 27 14.286% * 0.0223% (0.15 1.0 0.02 0.02) = 0.022% HA ASP- 52 - HN SER 27 14.286% * 0.0136% (0.09 1.0 0.02 0.02) = 0.014% Peak 480 (2.00, 8.96, 121.13 ppm): 13 chemical-shift based assignments, quality = 0.633, support = 4.96, residual support = 62.3: HB3 MET 26 - HN SER 27 7.692% * 81.9281% (0.66 5.95 75.98) = 81.928% kept HB ILE 9 - HN SER 27 7.692% * 7.2677% (0.63 0.55 0.41) = 7.268% kept HB3 LYS+ 34 - HN SER 27 7.692% * 6.5026% (0.55 0.57 0.02) = 6.503% kept HG2 PRO 17 - HN SER 27 7.692% * 1.7207% (0.39 0.21 0.02) = 1.721% kept HB2 LYS+ 33 - HN SER 27 7.692% * 1.4435% (0.12 0.58 0.20) = 1.444% kept HB2 GLU- 19 - HN SER 27 7.692% * 0.2847% (0.68 0.02 0.02) = 0.285% QG MET 102 - HN SER 27 7.692% * 0.2797% (0.67 0.02 0.02) = 0.280% HG3 MET 46 - HN SER 27 7.692% * 0.2072% (0.50 0.02 0.02) = 0.207% HG3 GLU- 60 - HN SER 27 7.692% * 0.1501% (0.36 0.02 0.02) = 0.150% QB LYS+ 99 - HN SER 27 7.692% * 0.0635% (0.15 0.02 0.02) = 0.064% HB ILE 79 - HN SER 27 7.692% * 0.0635% (0.15 0.02 0.02) = 0.064% HB VAL 114 - HN SER 27 7.692% * 0.0500% (0.12 0.02 0.02) = 0.050% QB MET 18 - HN SER 27 7.692% * 0.0386% (0.09 0.02 0.02) = 0.039% Peak 481 (8.07, 8.96, 121.13 ppm): 7 chemical-shift based assignments, quality = 0.629, support = 0.578, residual support = 1.38: T HN ASP- 30 - HN SER 27 14.286% * 80.6005% (0.66 10.00 0.52 1.53) = 80.601% kept HN LEU 35 - HN SER 27 14.286% * 13.4735% (0.55 1.00 1.05 1.07) = 13.473% kept HN ASP- 54 - HN SER 27 14.286% * 4.4136% (0.47 1.00 0.40 0.11) = 4.414% kept HN LEU 71 - HN SER 27 14.286% * 0.9541% (0.14 1.00 0.30 0.02) = 0.954% HN PHE 91 - HN SER 27 14.286% * 0.2788% (0.60 1.00 0.02 0.02) = 0.279% HN VAL 114 - HN SER 27 14.286% * 0.2079% (0.44 1.00 0.02 0.02) = 0.208% HN LYS+ 92 - HN SER 27 14.286% * 0.0716% (0.15 1.00 0.02 0.02) = 0.072% Peak 482 (7.41, 8.96, 121.13 ppm): 4 chemical-shift based assignments, quality = 0.631, support = 5.96, residual support = 70.2: HN MET 26 - HN SER 27 25.000% * 92.3679% (0.66 6.38 75.98) = 92.368% kept HE21 GLN 49 - HN SER 27 25.000% * 4.3056% (0.39 0.51 0.02) = 4.306% kept HN LYS+ 66 - HN SER 27 25.000% * 3.1203% (0.09 1.54 0.38) = 3.120% kept HZ2 TRP 117 - HN SER 27 25.000% * 0.2061% (0.47 0.02 0.02) = 0.206% Peak 483 (9.10, 8.96, 121.13 ppm): 1 chemical-shift based assignment, quality = 0.573, support = 0.334, residual support = 0.779: T HN ILE 48 - HN SER 27 100.000% *100.0000% (0.57 10.00 0.33 0.78) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 484 (1.84, 8.96, 121.13 ppm): 11 chemical-shift based assignments, quality = 0.508, support = 1.62, residual support = 0.649: HB2 LEU 50 - HN SER 27 9.091% * 23.7031% (0.68 1.83 0.65) = 23.703% kept HG2 LYS+ 32 - HN SER 27 9.091% * 20.2817% (0.66 1.62 0.50) = 20.282% kept QB LYS+ 32 - HN SER 27 9.091% * 15.0450% (0.44 1.79 0.50) = 15.045% kept HB2 LEU 35 - HN SER 27 9.091% * 14.2580% (0.42 1.81 1.07) = 14.258% kept HG LEU 35 - HN SER 27 9.091% * 12.9375% (0.42 1.64 1.07) = 12.938% kept HB2 LYS+ 58 - HN SER 27 9.091% * 4.9150% (0.19 1.36 0.41) = 4.915% kept HB3 MET 46 - HN SER 27 9.091% * 3.8573% (0.28 0.72 0.02) = 3.857% kept HG3 PRO 17 - HN SER 27 9.091% * 1.6776% (0.42 0.21 0.02) = 1.678% kept QG2 THR 10 - HN SER 27 9.091% * 1.5833% (0.11 0.78 0.02) = 1.583% kept HB3 LYS+ 58 - HN SER 27 9.091% * 1.5735% (0.14 0.58 0.41) = 1.573% kept HB VAL 82 - HN SER 27 9.091% * 0.1680% (0.44 0.02 0.02) = 0.168% Peak 485 (8.31, 8.96, 121.13 ppm): 6 chemical-shift based assignments, quality = 0.462, support = 3.77, residual support = 16.0: T HN LEU 28 - HN SER 27 16.667% * 94.6760% (0.47 10.00 3.95 16.91) = 94.676% kept HN GLN 56 - HN SER 27 16.667% * 1.6715% (0.36 1.00 0.46 0.02) = 1.671% kept HN ASP- 55 - HN SER 27 16.667% * 1.6388% (0.17 1.00 0.95 0.02) = 1.639% kept HN VAL 39 - HN SER 27 16.667% * 1.2003% (0.52 1.00 0.23 0.49) = 1.200% kept HN MET 102 - HN SER 27 16.667% * 0.7664% (0.63 1.00 0.12 0.02) = 0.766% HN SER 103 - HN SER 27 16.667% * 0.0470% (0.23 1.00 0.02 0.02) = 0.047% Peak 486 (8.86, 8.86, 121.01 ppm): 1 diagonal assignment: HN MET 18 - HN MET 18 (0.90) kept Peak 487 (2.02, 8.86, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.753, support = 3.34, residual support = 26.9: O QB MET 18 - HN MET 18 7.143% * 81.1941% (0.82 10.0 3.51 30.10) = 81.194% kept HB ILE 9 - HN MET 18 7.143% * 8.2629% (0.48 1.0 3.47 10.99) = 8.263% kept HB2 GLU- 19 - HN MET 18 7.143% * 4.5624% (0.25 1.0 3.62 33.29) = 4.562% kept HB ILE 79 - HN MET 18 7.143% * 3.5706% (0.89 1.0 0.80 0.14) = 3.571% kept HG3 MET 46 - HN MET 18 7.143% * 1.1415% (0.70 1.0 0.33 0.02) = 1.141% kept HB3 LYS+ 34 - HN MET 18 7.143% * 0.7801% (0.62 1.0 0.25 0.02) = 0.780% QB LYS+ 99 - HN MET 18 7.143% * 0.0887% (0.89 1.0 0.02 0.02) = 0.089% HB VAL 114 - HN MET 18 7.143% * 0.0856% (0.86 1.0 0.02 0.02) = 0.086% HG3 GLU- 60 - HN MET 18 7.143% * 0.0836% (0.84 1.0 0.02 0.02) = 0.084% HB VAL 97 - HN MET 18 7.143% * 0.0692% (0.70 1.0 0.02 0.02) = 0.069% QG MET 96 - HN MET 18 7.143% * 0.0622% (0.62 1.0 0.02 0.02) = 0.062% HG3 GLN 49 - HN MET 18 7.143% * 0.0441% (0.44 1.0 0.02 0.14) = 0.044% QG MET 102 - HN MET 18 7.143% * 0.0372% (0.37 1.0 0.02 0.02) = 0.037% HB3 MET 26 - HN MET 18 7.143% * 0.0179% (0.18 1.0 0.02 0.02) = 0.018% Peak 488 (4.65, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.497, support = 3.69, residual support = 16.2: O HA PRO 17 - HN MET 18 16.667% * 64.9966% (0.59 10.0 3.87 10.59) = 64.997% kept O HA MET 18 - HN MET 18 16.667% * 31.0108% (0.28 10.0 3.71 30.10) = 31.011% kept HA ARG+ 47 - HN MET 18 16.667% * 3.1737% (0.88 1.0 0.65 0.02) = 3.174% kept HA LEU 61 - HN MET 18 16.667% * 0.6705% (0.90 1.0 0.13 0.02) = 0.670% HA SER 67 - HN MET 18 16.667% * 0.0996% (0.90 1.0 0.02 0.02) = 0.100% HA ASP- 15 - HN MET 18 16.667% * 0.0489% (0.44 1.0 0.02 0.02) = 0.049% Peak 489 (2.57, 8.86, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.636, support = 3.24, residual support = 25.5: QG MET 18 - HN MET 18 16.667% * 84.3103% (0.70 3.61 30.10) = 84.310% kept HB3 TYR 5 - HN MET 18 16.667% * 13.4240% (0.28 1.42 0.70) = 13.424% kept HB3 ASP- 44 - HN MET 18 16.667% * 1.7992% (0.70 0.08 0.02) = 1.799% kept HB2 ASP- 90 - HN MET 18 16.667% * 0.2512% (0.37 0.02 0.02) = 0.251% HB3 ASP- 93 - HN MET 18 16.667% * 0.1209% (0.18 0.02 0.02) = 0.121% HB3 HIS 80 - HN MET 18 16.667% * 0.0943% (0.14 0.02 0.02) = 0.094% Peak 490 (1.82, 8.86, 121.01 ppm): 8 chemical-shift based assignments, quality = 0.625, support = 2.0, residual support = 1.93: HG LEU 35 - HN MET 18 12.500% * 31.3472% (0.82 1.36 0.75) = 31.347% kept QG2 THR 10 - HN MET 18 12.500% * 24.3110% (0.17 4.99 6.22) = 24.311% kept HB2 LEU 35 - HN MET 18 12.500% * 22.5726% (0.82 0.98 0.75) = 22.573% kept HG2 LYS+ 32 - HN MET 18 12.500% * 10.7927% (0.44 0.86 0.11) = 10.793% kept HB3 MET 46 - HN MET 18 12.500% * 10.5407% (0.90 0.41 0.02) = 10.541% kept HB2 LEU 50 - HN MET 18 12.500% * 0.1929% (0.34 0.02 0.47) = 0.193% HB3 LYS+ 58 - HN MET 18 12.500% * 0.1528% (0.27 0.02 0.02) = 0.153% QB GLU- 3 - HN MET 18 12.500% * 0.0900% (0.16 0.02 0.02) = 0.090% Peak 491 (1.03, 8.86, 121.01 ppm): 7 chemical-shift based assignments, quality = 0.383, support = 2.3, residual support = 2.44: QG2 THR 62 - HN MET 18 14.286% * 34.8174% (0.66 1.15 0.93) = 34.817% kept QG2 THR 10 - HN MET 18 14.286% * 32.1076% (0.14 4.99 6.22) = 32.108% kept QG2 THR 106 - HN MET 18 14.286% * 17.7793% (0.41 0.95 0.33) = 17.779% kept QG1 VAL 38 - HN MET 18 14.286% * 11.1504% (0.25 0.96 0.49) = 11.150% kept QG1 VAL 43 - HN MET 18 14.286% * 3.8531% (0.18 0.47 0.02) = 3.853% kept QD2 LEU 71 - HN MET 18 14.286% * 0.1461% (0.16 0.02 0.02) = 0.146% HB3 LEU 50 - HN MET 18 14.286% * 0.1461% (0.16 0.02 0.47) = 0.146% Peak 492 (5.02, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.734, support = 3.01, residual support = 3.87: HA PHE 16 - HN MET 18 50.000% * 90.6905% (0.79 3.19 4.25) = 90.690% kept HA GLU- 8 - HN MET 18 50.000% * 9.3095% (0.20 1.27 0.11) = 9.310% kept Peak 493 (9.12, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.594, support = 2.58, residual support = 6.7: T HN ILE 9 - HN MET 18 50.000% * 56.2435% (0.52 10.00 3.68 10.99) = 56.244% kept T HN ILE 48 - HN MET 18 50.000% * 43.7565% (0.70 10.00 1.15 1.19) = 43.756% kept Peak 494 (0.85, 8.86, 121.01 ppm): 11 chemical-shift based assignments, quality = 0.847, support = 2.26, residual support = 8.06: QD1 ILE 9 - HN MET 18 9.091% * 37.8822% (0.91 2.92 10.99) = 37.882% kept QG2 ILE 9 - HN MET 18 9.091% * 35.1284% (0.88 2.80 10.99) = 35.128% kept QG2 VAL 39 - HN MET 18 9.091% * 7.2440% (0.86 0.59 0.02) = 7.244% kept QD1 LEU 50 - HN MET 18 9.091% * 6.8340% (0.52 0.93 0.47) = 6.834% kept QD2 LEU 37 - HN MET 18 9.091% * 6.1782% (0.79 0.55 0.02) = 6.178% kept QG1 VAL 84 - HN MET 18 9.091% * 5.4871% (0.89 0.43 0.02) = 5.487% kept QD1 LEU 7 - HN MET 18 9.091% * 0.4719% (0.31 0.11 0.02) = 0.472% QD1 LEU 68 - HN MET 18 9.091% * 0.2398% (0.84 0.02 0.02) = 0.240% QG2 VAL 84 - HN MET 18 9.091% * 0.1986% (0.70 0.02 0.02) = 0.199% QG2 ILE 79 - HN MET 18 9.091% * 0.1887% (0.66 0.02 0.14) = 0.189% HG LEU 71 - HN MET 18 9.091% * 0.1471% (0.52 0.02 0.02) = 0.147% Peak 495 (4.83, 8.86, 121.01 ppm): 5 chemical-shift based assignments, quality = 0.611, support = 1.68, residual support = 4.85: HA THR 10 - HN MET 18 20.000% * 77.6662% (0.62 2.07 6.22) = 77.666% kept HA ASN 12 - HN MET 18 20.000% * 10.7022% (0.91 0.20 0.02) = 10.702% kept HA GLN 49 - HN MET 18 20.000% * 6.3404% (0.20 0.52 0.14) = 6.340% kept HA ILE 79 - HN MET 18 20.000% * 5.0755% (0.31 0.27 0.14) = 5.075% kept HA ASP- 54 - HN MET 18 20.000% * 0.2158% (0.18 0.02 0.02) = 0.216% Peak 498 (1.49, 8.86, 121.01 ppm): 8 chemical-shift based assignments, quality = 0.798, support = 3.66, residual support = 6.16: QG2 THR 10 - HN MET 18 12.500% * 61.7087% (0.88 4.99 6.22) = 61.709% kept HG12 ILE 9 - HN MET 18 12.500% * 21.0122% (0.66 2.26 10.99) = 21.012% kept HB2 LYS+ 21 - HN MET 18 12.500% * 9.1331% (0.73 0.89 0.15) = 9.133% kept HB3 ARG+ 47 - HN MET 18 12.500% * 5.1367% (0.82 0.45 0.02) = 5.137% kept QG LYS+ 33 - HN MET 18 12.500% * 1.0267% (0.88 0.08 0.02) = 1.027% kept HG12 ILE 79 - HN MET 18 12.500% * 0.9734% (0.25 0.27 0.14) = 0.973% QD LYS+ 32 - HN MET 18 12.500% * 0.9353% (0.25 0.26 0.11) = 0.935% HB3 LYS+ 58 - HN MET 18 12.500% * 0.0740% (0.26 0.02 0.02) = 0.074% Peak 499 (2.30, 8.86, 121.01 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 0.623, residual support = 0.623: HG2 GLN 56 - HN MET 18 100.000% *100.0000% (0.89 0.62 0.62) = 100.000% kept Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 500 (2.48, 8.25, 120.77 ppm): 5 chemical-shift based assignments, quality = 0.794, support = 2.34, residual support = 9.81: O HB3 ASP- 90 - HN ASP- 90 20.000% * 99.7497% (0.80 10.0 2.34 9.83) = 99.750% kept HB3 ASP- 54 - HN ASP- 90 20.000% * 0.1090% (0.87 1.0 0.02 0.02) = 0.109% QB ASP- 15 - HN ASP- 90 20.000% * 0.1090% (0.87 1.0 0.02 2.36) = 0.109% HB3 ASP- 83 - HN ASP- 90 20.000% * 0.0172% (0.14 1.0 0.02 0.02) = 0.017% HB3 ASP- 63 - HN ASP- 90 20.000% * 0.0151% (0.12 1.0 0.02 0.02) = 0.015% Peak 501 (8.25, 8.25, 120.77 ppm): 1 diagonal assignment: HN ASP- 90 - HN ASP- 90 (0.89) kept Peak 503 (4.50, 8.25, 120.77 ppm): 9 chemical-shift based assignments, quality = 0.846, support = 3.34, residual support = 9.71: O HA ASP- 90 - HN ASP- 90 11.111% * 98.7428% (0.86 10.0 3.38 9.83) = 98.743% kept HA PRO 23 - HN ASP- 90 11.111% * 0.7355% (0.18 1.0 0.73 0.12) = 0.736% HA THR 14 - HN ASP- 90 11.111% * 0.1021% (0.89 1.0 0.02 0.02) = 0.102% HA MET 96 - HN ASP- 90 11.111% * 0.0945% (0.82 1.0 0.02 0.02) = 0.094% HA THR 62 - HN ASP- 90 11.111% * 0.0888% (0.77 1.0 0.02 0.02) = 0.089% HA ASP- 93 - HN ASP- 90 11.111% * 0.0855% (0.74 1.0 0.02 0.02) = 0.085% HB THR 11 - HN ASP- 90 11.111% * 0.0703% (0.61 1.0 0.02 0.02) = 0.070% HA ALA 13 - HN ASP- 90 11.111% * 0.0579% (0.50 1.0 0.02 0.02) = 0.058% HA ASP- 44 - HN ASP- 90 11.111% * 0.0228% (0.20 1.0 0.02 0.23) = 0.023% Peak 504 (4.19, 8.25, 120.77 ppm): 12 chemical-shift based assignments, quality = 0.393, support = 2.07, residual support = 6.02: O HA GLU- 89 - HN ASP- 90 8.333% * 98.8334% (0.40 10.0 2.09 6.09) = 98.833% kept HA THR 85 - HN ASP- 90 8.333% * 0.2200% (0.89 1.0 0.02 0.02) = 0.220% HA1 GLY 76 - HN ASP- 90 8.333% * 0.1912% (0.77 1.0 0.02 0.02) = 0.191% HA THR 2 - HN ASP- 90 8.333% * 0.1841% (0.74 1.0 0.02 0.02) = 0.184% HA LEU 37 - HN ASP- 90 8.333% * 0.0988% (0.40 1.0 0.02 0.02) = 0.099% HB THR 14 - HN ASP- 90 8.333% * 0.0827% (0.33 1.0 0.02 0.02) = 0.083% HA LYS+ 118 - HN ASP- 90 8.333% * 0.0752% (0.30 1.0 0.02 0.02) = 0.075% HA LYS+ 99 - HN ASP- 90 8.333% * 0.0680% (0.27 1.0 0.02 0.02) = 0.068% HA LYS+ 92 - HN ASP- 90 8.333% * 0.0680% (0.27 1.0 0.02 0.02) = 0.068% HB THR 2 - HN ASP- 90 8.333% * 0.0680% (0.27 1.0 0.02 0.02) = 0.068% HA GLU- 98 - HN ASP- 90 8.333% * 0.0613% (0.25 1.0 0.02 0.02) = 0.061% HA VAL 84 - HN ASP- 90 8.333% * 0.0491% (0.20 1.0 0.02 0.02) = 0.049% Peak 505 (4.73, 8.25, 120.77 ppm): 2 chemical-shift based assignments, quality = 0.455, support = 0.152, residual support = 0.15: HA ASP- 52 - HN ASP- 90 50.000% * 96.3996% (0.47 0.16 0.16) = 96.400% kept HA ASP- 63 - HN ASP- 90 50.000% * 3.6004% (0.14 0.02 0.02) = 3.600% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 507 (8.49, 8.25, 120.77 ppm): 4 chemical-shift based assignments, quality = 0.344, support = 2.29, residual support = 5.31: T HN GLU- 89 - HN ASP- 90 25.000% * 86.0849% (0.27 10.00 2.54 6.09) = 86.085% kept HN LEU 68 - HN ASP- 90 25.000% * 10.9604% (0.82 1.00 0.85 0.51) = 10.960% kept HN ASN 12 - HN ASP- 90 25.000% * 2.6909% (0.68 1.00 0.25 0.26) = 2.691% kept HN GLU- 60 - HN ASP- 90 25.000% * 0.2638% (0.84 1.00 0.02 0.02) = 0.264% Peak 508 (2.18, 8.25, 120.77 ppm): 12 chemical-shift based assignments, quality = 0.7, support = 2.22, residual support = 2.87: HB2 GLU- 36 - HN ASP- 90 8.333% * 35.9540% (0.80 2.95 3.00) = 35.954% kept QG GLU- 89 - HN ASP- 90 8.333% * 24.1015% (0.68 2.32 6.09) = 24.102% kept HB2 LEU 68 - HN ASP- 90 8.333% * 18.2419% (0.77 1.55 0.51) = 18.242% kept HG LEU 68 - HN ASP- 90 8.333% * 14.8455% (0.68 1.43 0.51) = 14.845% kept HG3 GLU- 36 - HN ASP- 90 8.333% * 5.3305% (0.18 1.98 3.00) = 5.330% kept QG GLU- 98 - HN ASP- 90 8.333% * 0.2663% (0.87 0.02 0.02) = 0.266% QG GLU- 101 - HN ASP- 90 8.333% * 0.2570% (0.84 0.02 0.02) = 0.257% HG3 GLU- 19 - HN ASP- 90 8.333% * 0.2357% (0.77 0.02 0.02) = 0.236% HB2 MET 26 - HN ASP- 90 8.333% * 0.2077% (0.68 0.02 0.02) = 0.208% HG2 GLU- 3 - HN ASP- 90 8.333% * 0.1866% (0.61 0.02 0.02) = 0.187% HB ILE 48 - HN ASP- 90 8.333% * 0.1866% (0.61 0.02 0.02) = 0.187% HG3 GLU- 3 - HN ASP- 90 8.333% * 0.1866% (0.61 0.02 0.02) = 0.187% Peak 509 (7.20, 8.25, 120.77 ppm): 2 chemical-shift based assignments, quality = 0.371, support = 2.05, residual support = 4.3: QD PHE 91 - HN ASP- 90 50.000% * 92.1929% (0.33 2.22 4.66) = 92.193% kept HD1 TRP 117 - HN ASP- 90 50.000% * 7.8071% (0.82 0.08 0.02) = 7.807% kept Peak 510 (2.02, 7.84, 121.02 ppm): 14 chemical-shift based assignments, quality = 0.461, support = 2.37, residual support = 4.76: O HB VAL 97 - HN VAL 97 7.143% * 85.9347% (0.46 10.0 2.58 5.48) = 85.935% kept QB LYS+ 99 - HN VAL 97 7.143% * 6.8446% (0.66 1.0 1.12 0.29) = 6.845% kept QG MET 96 - HN VAL 97 7.143% * 5.3406% (0.40 1.0 1.42 0.67) = 5.341% kept QG MET 102 - HN VAL 97 7.143% * 0.9614% (0.37 1.0 0.28 0.02) = 0.961% HG3 GLU- 60 - HN VAL 97 7.143% * 0.1302% (0.70 1.0 0.02 0.02) = 0.130% HB ILE 79 - HN VAL 97 7.143% * 0.1226% (0.66 1.0 0.02 0.02) = 0.123% HB VAL 114 - HN VAL 97 7.143% * 0.1152% (0.62 1.0 0.02 0.02) = 0.115% HG3 MET 46 - HN VAL 97 7.143% * 0.1152% (0.62 1.0 0.02 0.02) = 0.115% QB MET 18 - HN VAL 97 7.143% * 0.1064% (0.57 1.0 0.02 0.02) = 0.106% HB3 LYS+ 34 - HN VAL 97 7.143% * 0.1064% (0.57 1.0 0.02 0.02) = 0.106% HB ILE 9 - HN VAL 97 7.143% * 0.0859% (0.46 1.0 0.02 0.02) = 0.086% HG3 GLN 49 - HN VAL 97 7.143% * 0.0499% (0.27 1.0 0.02 0.02) = 0.050% HB2 GLU- 19 - HN VAL 97 7.143% * 0.0499% (0.27 1.0 0.02 0.02) = 0.050% HB3 MET 26 - HN VAL 97 7.143% * 0.0369% (0.20 1.0 0.02 0.02) = 0.037% Peak 511 (0.89, 7.84, 121.02 ppm): 7 chemical-shift based assignments, quality = 0.469, support = 1.67, residual support = 2.89: QG2 VAL 38 - HN VAL 97 14.286% * 46.3897% (0.71 1.33 2.33) = 46.390% kept QG1 VAL 97 - HN VAL 97 14.286% * 29.6089% (0.27 2.25 5.48) = 29.609% kept QG1 VAL 39 - HN VAL 97 14.286% * 22.6877% (0.27 1.73 0.83) = 22.688% kept QG1 VAL 114 - HN VAL 97 14.286% * 0.6073% (0.62 0.02 0.02) = 0.607% QD1 LEU 7 - HN VAL 97 14.286% * 0.2878% (0.29 0.02 0.02) = 0.288% QG1 VAL 73 - HN VAL 97 14.286% * 0.2628% (0.27 0.02 0.02) = 0.263% QD1 LEU 50 - HN VAL 97 14.286% * 0.1559% (0.16 0.02 0.02) = 0.156% Peak 512 (7.85, 7.84, 121.02 ppm): 1 diagonal assignment: HN VAL 97 - HN VAL 97 (0.70) kept Peak 513 (4.46, 7.84, 121.02 ppm): 6 chemical-shift based assignments, quality = 0.334, support = 0.138, residual support = 0.19: HA TYR 77 - HN VAL 97 16.667% * 59.4521% (0.24 0.22 0.31) = 59.452% kept HA MET 102 - HN VAL 97 16.667% * 13.8887% (0.62 0.02 0.02) = 13.889% kept HA ASP- 44 - HN VAL 97 16.667% * 12.8209% (0.57 0.02 0.02) = 12.821% kept HA ALA 13 - HN VAL 97 16.667% * 6.5825% (0.29 0.02 0.02) = 6.582% kept HA ASP- 30 - HN VAL 97 16.667% * 4.4518% (0.20 0.02 0.02) = 4.452% kept HA THR 62 - HN VAL 97 16.667% * 2.8041% (0.12 0.02 0.02) = 2.804% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 515 (8.40, 7.84, 121.02 ppm): 7 chemical-shift based assignments, quality = 0.689, support = 2.62, residual support = 7.46: T HN GLU- 98 - HN VAL 97 14.286% * 92.0135% (0.70 10.00 2.75 8.07) = 92.013% kept HN ARG+ 110 - HN VAL 97 14.286% * 5.2953% (0.67 1.00 1.21 0.57) = 5.295% kept HN SER 95 - HN VAL 97 14.286% * 1.4732% (0.22 1.00 1.03 0.02) = 1.473% kept HN VAL 4 - HN VAL 97 14.286% * 1.1233% (0.27 1.00 0.64 0.02) = 1.123% kept HN LEU 50 - HN VAL 97 14.286% * 0.0563% (0.43 1.00 0.02 0.02) = 0.056% HN ALA 13 - HN VAL 97 14.286% * 0.0258% (0.20 1.00 0.02 0.02) = 0.026% HN ASP- 104 - HN VAL 97 14.286% * 0.0126% (0.10 1.00 0.02 0.02) = 0.013% Peak 516 (4.00, 7.84, 121.02 ppm): 3 chemical-shift based assignments, quality = 0.684, support = 2.64, residual support = 5.47: O HA VAL 97 - HN VAL 97 33.333% * 99.8306% (0.68 10.0 2.64 5.48) = 99.831% kept HA1 GLY 53 - HN VAL 97 33.333% * 0.1025% (0.70 1.0 0.02 0.02) = 0.103% HA VAL 114 - HN VAL 97 33.333% * 0.0669% (0.46 1.0 0.02 0.02) = 0.067% Peak 519 (4.36, 7.84, 121.02 ppm): 9 chemical-shift based assignments, quality = 0.395, support = 0.523, residual support = 0.465: HA ARG+ 110 - HN VAL 97 11.111% * 80.5532% (0.37 0.64 0.57) = 80.553% kept HA VAL 4 - HN VAL 97 11.111% * 4.5840% (0.68 0.02 0.02) = 4.584% kept HB2 SER 67 - HN VAL 97 11.111% * 4.2599% (0.64 0.02 0.02) = 4.260% kept HA LYS+ 58 - HN VAL 97 11.111% * 3.2627% (0.49 0.02 0.02) = 3.263% kept HA ALA 65 - HN VAL 97 11.111% * 3.0727% (0.46 0.02 0.02) = 3.073% kept HA ASN 29 - HN VAL 97 11.111% * 1.3207% (0.20 0.02 0.02) = 1.321% kept HA ASP- 70 - HN VAL 97 11.111% * 1.0575% (0.16 0.02 0.02) = 1.057% kept HA LYS+ 66 - HN VAL 97 11.111% * 1.0575% (0.16 0.02 0.02) = 1.057% kept HA LYS+ 69 - HN VAL 97 11.111% * 0.8319% (0.12 0.02 0.02) = 0.832% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 520 (8.17, 7.84, 121.02 ppm): 10 chemical-shift based assignments, quality = 0.61, support = 0.932, residual support = 0.433: HN MET 96 - HN VAL 97 10.000% * 47.2254% (0.62 1.15 0.67) = 47.225% kept HN LYS+ 99 - HN VAL 97 10.000% * 40.6143% (0.66 0.93 0.29) = 40.614% kept HN GLY 108 - HN VAL 97 10.000% * 8.1683% (0.66 0.19 0.02) = 8.168% kept HN TYR 107 - HN VAL 97 10.000% * 0.7612% (0.57 0.02 0.02) = 0.761% HN SER 113 - HN VAL 97 10.000% * 0.6150% (0.46 0.02 0.02) = 0.615% HN GLY 87 - HN VAL 97 10.000% * 0.5766% (0.43 0.02 0.02) = 0.577% HN GLY 86 - HN VAL 97 10.000% * 0.5382% (0.40 0.02 0.02) = 0.538% HN GLY 64 - HN VAL 97 10.000% * 0.5382% (0.40 0.02 0.02) = 0.538% HN LEU 31 - HN VAL 97 10.000% * 0.5001% (0.37 0.02 0.02) = 0.500% HN ALA 116 - HN VAL 97 10.000% * 0.4627% (0.35 0.02 0.02) = 0.463% Peak 522 (4.75, 7.84, 121.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 523 (4.29, 7.84, 121.02 ppm): 8 chemical-shift based assignments, quality = 0.553, support = 0.452, residual support = 0.183: HA LYS+ 109 - HN VAL 97 12.500% * 54.7015% (0.67 0.52 0.32) = 54.702% kept HA THR 111 - HN VAL 97 12.500% * 24.5836% (0.57 0.27 0.02) = 24.584% kept HA SER 95 - HN VAL 97 12.500% * 14.9530% (0.14 0.68 0.02) = 14.953% kept HB2 SER 27 - HN VAL 97 12.500% * 2.2158% (0.70 0.02 0.02) = 2.216% kept HA VAL 82 - HN VAL 97 12.500% * 1.3560% (0.43 0.02 0.02) = 1.356% kept HB THR 62 - HN VAL 97 12.500% * 1.0023% (0.32 0.02 0.02) = 1.002% kept HA LEU 35 - HN VAL 97 12.500% * 0.6900% (0.22 0.02 0.02) = 0.690% HA ASP- 55 - HN VAL 97 12.500% * 0.4977% (0.16 0.02 0.02) = 0.498% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 526 (8.00, 8.00, 120.83 ppm): 1 diagonal assignment: HN LYS+ 109 - HN LYS+ 109 (0.37) kept Peak 527 (4.78, 8.00, 120.83 ppm): 1 chemical-shift based assignment, quality = 0.0739, support = 0.174, residual support = 0.174: HA GLN 49 - HN LYS+ 109 100.000% *100.0000% (0.07 0.17 0.17) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 528 (1.36, 8.00, 120.83 ppm): 10 chemical-shift based assignments, quality = 0.394, support = 1.38, residual support = 2.72: QG LYS+ 109 - HN LYS+ 109 10.000% * 74.5948% (0.43 1.73 3.65) = 74.595% kept HG LEU 28 - HN LYS+ 109 10.000% * 16.5905% (0.37 0.45 0.02) = 16.590% kept HB3 LEU 28 - HN LYS+ 109 10.000% * 4.8576% (0.27 0.18 0.02) = 4.858% kept HB3 LEU 7 - HN LYS+ 109 10.000% * 0.9571% (0.48 0.02 0.02) = 0.957% QG2 THR 10 - HN LYS+ 109 10.000% * 0.9028% (0.45 0.02 0.02) = 0.903% HG3 ARG+ 47 - HN LYS+ 109 10.000% * 0.8603% (0.43 0.02 0.02) = 0.860% HB2 LYS+ 20 - HN LYS+ 109 10.000% * 0.5431% (0.27 0.02 0.02) = 0.543% QG LYS+ 119 - HN LYS+ 109 10.000% * 0.2667% (0.13 0.02 0.02) = 0.267% QG LYS+ 120 - HN LYS+ 109 10.000% * 0.2136% (0.11 0.02 0.02) = 0.214% HB3 LEU 35 - HN LYS+ 109 10.000% * 0.2136% (0.11 0.02 0.02) = 0.214% Peak 529 (4.27, 8.00, 120.83 ppm): 8 chemical-shift based assignments, quality = 0.291, support = 2.14, residual support = 3.57: O HA LYS+ 109 - HN LYS+ 109 12.500% * 97.7779% (0.29 10.0 2.19 3.65) = 97.778% kept HA THR 111 - HN LYS+ 109 12.500% * 1.7133% (0.38 1.0 0.27 0.02) = 1.713% kept HB THR 62 - HN LYS+ 109 12.500% * 0.1609% (0.48 1.0 0.02 0.02) = 0.161% HA LEU 35 - HN LYS+ 109 12.500% * 0.1580% (0.47 1.0 0.02 0.02) = 0.158% HA LEU 71 - HN LYS+ 109 12.500% * 0.0785% (0.23 1.0 0.02 0.02) = 0.078% HB2 SER 27 - HN LYS+ 109 12.500% * 0.0550% (0.16 1.0 0.02 0.02) = 0.055% HA MET 26 - HN LYS+ 109 12.500% * 0.0282% (0.08 1.0 0.02 0.02) = 0.028% HA GLU- 94 - HN LYS+ 109 12.500% * 0.0282% (0.08 1.0 0.02 0.02) = 0.028% Peak 530 (8.40, 8.00, 120.83 ppm): 6 chemical-shift based assignments, quality = 0.398, support = 1.39, residual support = 2.36: T HN ARG+ 110 - HN LYS+ 109 16.667% * 77.7405% (0.47 10.00 1.43 2.74) = 77.741% kept T HN VAL 4 - HN LYS+ 109 16.667% * 20.1298% (0.13 10.00 1.32 1.14) = 20.130% kept HN ALA 13 - HN LYS+ 109 16.667% * 1.4400% (0.18 1.00 0.70 0.02) = 1.440% kept T HN LEU 50 - HN LYS+ 109 16.667% * 0.5349% (0.23 10.00 0.02 0.02) = 0.535% HN GLU- 98 - HN LYS+ 109 16.667% * 0.1096% (0.48 1.00 0.02 0.02) = 0.110% HN SER 95 - HN LYS+ 109 16.667% * 0.0452% (0.20 1.00 0.02 0.02) = 0.045% Peak 531 (3.00, 8.07, 120.60 ppm): 18 chemical-shift based assignments, quality = 0.256, support = 2.59, residual support = 22.6: O HB3 PHE 91 - HN PHE 91 5.556% * 61.1426% (0.15 10.0 3.51 35.04) = 61.143% kept HB2 ASP- 52 - HN ASP- 54 5.556% * 16.4145% (0.51 1.0 1.60 0.37) = 16.414% kept HE3 LYS+ 32 - HN PHE 91 5.556% * 6.6686% (0.34 1.0 0.96 1.14) = 6.669% kept HD3 ARG+ 47 - HN LEU 71 5.556% * 6.5836% (0.24 1.0 1.36 15.99) = 6.584% kept HD3 ARG+ 47 - HN ASP- 54 5.556% * 4.2726% (0.57 1.0 0.37 0.02) = 4.273% kept HB2 ASP- 52 - HN LEU 71 5.556% * 1.4200% (0.21 1.0 0.33 0.02) = 1.420% kept HD3 ARG+ 47 - HN PHE 91 5.556% * 1.3194% (0.59 1.0 0.11 0.02) = 1.319% kept HB2 TYR 100 - HN PHE 91 5.556% * 1.1849% (0.56 1.0 0.10 0.11) = 1.185% kept HB2 TYR 100 - HN ASP- 54 5.556% * 0.2183% (0.54 1.0 0.02 0.02) = 0.218% HB2 ASP- 52 - HN PHE 91 5.556% * 0.2127% (0.53 1.0 0.02 0.02) = 0.213% HE3 LYS+ 32 - HN ASP- 54 5.556% * 0.1339% (0.33 1.0 0.02 0.02) = 0.134% HB2 TYR 100 - HN LEU 71 5.556% * 0.0913% (0.23 1.0 0.02 0.02) = 0.091% HE2 LYS+ 58 - HN PHE 91 5.556% * 0.0836% (0.21 1.0 0.02 0.86) = 0.084% HE2 LYS+ 58 - HN ASP- 54 5.556% * 0.0807% (0.20 1.0 0.02 0.02) = 0.081% HB3 PHE 91 - HN ASP- 54 5.556% * 0.0590% (0.15 1.0 0.02 0.02) = 0.059% HE3 LYS+ 32 - HN LEU 71 5.556% * 0.0560% (0.14 1.0 0.02 0.77) = 0.056% HE2 LYS+ 58 - HN LEU 71 5.556% * 0.0338% (0.08 1.0 0.02 0.12) = 0.034% HB3 PHE 91 - HN LEU 71 5.556% * 0.0247% (0.06 1.0 0.02 0.02) = 0.025% Peak 532 (4.51, 8.07, 120.60 ppm): 33 chemical-shift based assignments, quality = 0.339, support = 2.16, residual support = 11.8: O HA ASP- 90 - HN PHE 91 3.030% * 74.5951% (0.42 10.0 1.81 4.66) = 74.595% kept O HA PHE 91 - HN PHE 91 3.030% * 23.6879% (0.12 10.0 3.40 35.04) = 23.688% kept HA ASP- 93 - HN PHE 91 3.030% * 0.1197% (0.61 1.0 0.02 0.02) = 0.120% HA MET 96 - HN PHE 91 3.030% * 0.1173% (0.59 1.0 0.02 0.02) = 0.117% HB THR 11 - HN PHE 91 3.030% * 0.1155% (0.59 1.0 0.02 0.02) = 0.116% HA ASP- 93 - HN ASP- 54 3.030% * 0.1154% (0.58 1.0 0.02 0.02) = 0.115% HA MET 96 - HN ASP- 54 3.030% * 0.1131% (0.57 1.0 0.02 0.02) = 0.113% HB THR 11 - HN ASP- 54 3.030% * 0.1114% (0.56 1.0 0.02 0.02) = 0.111% HA THR 14 - HN PHE 91 3.030% * 0.1038% (0.53 1.0 0.02 0.02) = 0.104% HA THR 14 - HN ASP- 54 3.030% * 0.1001% (0.51 1.0 0.02 0.02) = 0.100% HA ASP- 90 - HN ASP- 54 3.030% * 0.0793% (0.40 1.0 0.02 0.02) = 0.079% HA THR 62 - HN PHE 91 3.030% * 0.0630% (0.32 1.0 0.02 0.02) = 0.063% HA THR 62 - HN ASP- 54 3.030% * 0.0607% (0.31 1.0 0.02 0.02) = 0.061% HA PRO 23 - HN PHE 91 3.030% * 0.0583% (0.30 1.0 0.02 0.02) = 0.058% HA PRO 23 - HN ASP- 54 3.030% * 0.0562% (0.28 1.0 0.02 0.02) = 0.056% HA ASP- 93 - HN LEU 71 3.030% * 0.0483% (0.24 1.0 0.02 0.02) = 0.048% HA MET 96 - HN LEU 71 3.030% * 0.0473% (0.24 1.0 0.02 0.02) = 0.047% HB THR 11 - HN LEU 71 3.030% * 0.0466% (0.24 1.0 0.02 0.02) = 0.047% HA THR 14 - HN LEU 71 3.030% * 0.0419% (0.21 1.0 0.02 0.02) = 0.042% HA ASP- 90 - HN LEU 71 3.030% * 0.0332% (0.17 1.0 0.02 0.02) = 0.033% HA ALA 13 - HN PHE 91 3.030% * 0.0298% (0.15 1.0 0.02 0.02) = 0.030% HA LYS+ 20 - HN PHE 91 3.030% * 0.0298% (0.15 1.0 0.02 0.02) = 0.030% HA ALA 13 - HN ASP- 54 3.030% * 0.0288% (0.15 1.0 0.02 0.02) = 0.029% HA LYS+ 20 - HN ASP- 54 3.030% * 0.0288% (0.15 1.0 0.02 0.02) = 0.029% HA SER 45 - HN PHE 91 3.030% * 0.0266% (0.13 1.0 0.02 0.02) = 0.027% HA SER 45 - HN ASP- 54 3.030% * 0.0257% (0.13 1.0 0.02 0.02) = 0.026% HA THR 62 - HN LEU 71 3.030% * 0.0254% (0.13 1.0 0.02 4.63) = 0.025% HA PRO 23 - HN LEU 71 3.030% * 0.0235% (0.12 1.0 0.02 0.02) = 0.024% HA PHE 91 - HN ASP- 54 3.030% * 0.0228% (0.12 1.0 0.02 0.02) = 0.023% HA ALA 13 - HN LEU 71 3.030% * 0.0120% (0.06 1.0 0.02 0.02) = 0.012% HA LYS+ 20 - HN LEU 71 3.030% * 0.0120% (0.06 1.0 0.02 0.02) = 0.012% HA SER 45 - HN LEU 71 3.030% * 0.0108% (0.05 1.0 0.02 0.20) = 0.011% HA PHE 91 - HN LEU 71 3.030% * 0.0096% (0.05 1.0 0.02 0.02) = 0.010% Peak 533 (8.06, 8.07, 120.60 ppm): 3 diagonal assignments: HN PHE 91 - HN PHE 91 (0.57) kept HN ASP- 54 - HN ASP- 54 (0.33) kept HN LEU 71 - HN LEU 71 (0.03) kept Peak 534 (2.48, 8.07, 120.60 ppm): 15 chemical-shift based assignments, quality = 0.408, support = 3.62, residual support = 22.5: O HB3 ASP- 54 - HN ASP- 54 6.667% * 88.2475% (0.42 10.0 3.80 24.94) = 88.247% kept HB3 ASP- 90 - HN PHE 91 6.667% * 9.7859% (0.34 1.0 2.74 4.66) = 9.786% kept HB3 ASP- 54 - HN LEU 71 6.667% * 0.7567% (0.18 1.0 0.41 3.53) = 0.757% QB ASP- 15 - HN LEU 71 6.667% * 0.5882% (0.23 1.0 0.25 0.02) = 0.588% QB ASP- 15 - HN PHE 91 6.667% * 0.1163% (0.56 1.0 0.02 0.02) = 0.116% QB ASP- 15 - HN ASP- 54 6.667% * 0.1122% (0.54 1.0 0.02 0.02) = 0.112% HB3 ASP- 54 - HN PHE 91 6.667% * 0.0915% (0.44 1.0 0.02 0.02) = 0.092% HB3 ASP- 90 - HN ASP- 54 6.667% * 0.0688% (0.33 1.0 0.02 0.02) = 0.069% HB3 ASP- 63 - HN PHE 91 6.667% * 0.0473% (0.23 1.0 0.02 0.02) = 0.047% HB3 ASP- 63 - HN ASP- 54 6.667% * 0.0456% (0.22 1.0 0.02 0.02) = 0.046% HB3 ASP- 30 - HN PHE 91 6.667% * 0.0389% (0.19 1.0 0.02 0.02) = 0.039% HB3 ASP- 30 - HN ASP- 54 6.667% * 0.0375% (0.18 1.0 0.02 0.02) = 0.038% HB3 ASP- 90 - HN LEU 71 6.667% * 0.0288% (0.14 1.0 0.02 0.02) = 0.029% HB3 ASP- 63 - HN LEU 71 6.667% * 0.0191% (0.09 1.0 0.02 5.02) = 0.019% HB3 ASP- 30 - HN LEU 71 6.667% * 0.0157% (0.08 1.0 0.02 1.61) = 0.016% Peak 535 (7.20, 8.07, 120.60 ppm): 9 chemical-shift based assignments, quality = 0.311, support = 3.19, residual support = 30.6: QD PHE 91 - HN PHE 91 11.111% * 87.4505% (0.32 3.61 35.04) = 87.451% kept QD PHE 91 - HN LEU 71 11.111% * 4.4065% (0.13 0.45 0.02) = 4.407% kept HD1 TRP 117 - HN PHE 91 11.111% * 4.3262% (0.60 0.09 0.02) = 4.326% kept HH2 TRP 117 - HN LEU 71 11.111% * 1.8543% (0.03 0.74 0.02) = 1.854% kept HD1 TRP 117 - HN ASP- 54 11.111% * 0.8810% (0.58 0.02 0.02) = 0.881% QD PHE 91 - HN ASP- 54 11.111% * 0.4677% (0.31 0.02 0.02) = 0.468% HD1 TRP 117 - HN LEU 71 11.111% * 0.3687% (0.24 0.02 0.02) = 0.369% HH2 TRP 117 - HN PHE 91 11.111% * 0.1248% (0.08 0.02 0.02) = 0.125% HH2 TRP 117 - HN ASP- 54 11.111% * 0.1203% (0.08 0.02 0.02) = 0.120% Peak 536 (8.26, 8.07, 120.60 ppm): 18 chemical-shift based assignments, quality = 0.393, support = 3.83, residual support = 10.1: T HN ASP- 70 - HN ASP- 54 5.556% * 45.8082% (0.57 10.00 2.14 3.46) = 45.808% kept T HN ASP- 70 - HN LEU 71 5.556% * 19.1701% (0.24 10.00 6.80 29.24) = 19.170% kept T HN ASP- 55 - HN ASP- 54 5.556% * 17.5396% (0.22 10.00 6.53 14.55) = 17.540% kept T HN ASP- 55 - HN LEU 71 5.556% * 7.2291% (0.09 10.00 1.97 0.95) = 7.229% kept HN ASP- 90 - HN PHE 91 5.556% * 6.7833% (0.51 1.00 3.35 4.66) = 6.783% kept HN ASP- 52 - HN ASP- 54 5.556% * 1.9251% (0.26 1.00 1.84 0.37) = 1.925% kept HN SER 103 - HN ASP- 54 5.556% * 0.5185% (0.16 1.00 0.80 0.11) = 0.518% T HN ASP- 70 - HN PHE 91 5.556% * 0.4750% (0.59 10.00 0.02 0.02) = 0.475% T HN ASP- 55 - HN PHE 91 5.556% * 0.1819% (0.23 10.00 0.02 0.02) = 0.182% HN ASP- 52 - HN LEU 71 5.556% * 0.1676% (0.11 1.00 0.38 0.02) = 0.168% HN SER 103 - HN LEU 71 5.556% * 0.0854% (0.07 1.00 0.31 0.02) = 0.085% HN ASP- 90 - HN ASP- 54 5.556% * 0.0390% (0.49 1.00 0.02 0.02) = 0.039% HN ASP- 52 - HN PHE 91 5.556% * 0.0217% (0.27 1.00 0.02 0.02) = 0.022% HN ASP- 90 - HN LEU 71 5.556% * 0.0163% (0.20 1.00 0.02 0.02) = 0.016% HN SER 103 - HN PHE 91 5.556% * 0.0135% (0.17 1.00 0.02 0.02) = 0.013% HN THR 111 - HN PHE 91 5.556% * 0.0108% (0.13 1.00 0.02 0.02) = 0.011% HN THR 111 - HN ASP- 54 5.556% * 0.0104% (0.13 1.00 0.02 0.02) = 0.010% HN THR 111 - HN LEU 71 5.556% * 0.0044% (0.05 1.00 0.02 0.02) = 0.004% Peak 537 (4.80, 8.07, 120.60 ppm): 3 chemical-shift based assignments, quality = 0.363, support = 0.0718, residual support = 0.133: HA GLN 49 - HN LEU 71 33.333% * 54.2468% (0.22 0.12 0.02) = 54.247% kept HA GLN 49 - HN PHE 91 33.333% * 23.2923% (0.54 0.02 0.50) = 23.292% kept HA GLN 49 - HN ASP- 54 33.333% * 22.4609% (0.52 0.02 0.02) = 22.461% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 538 (1.75, 8.07, 120.60 ppm): 33 chemical-shift based assignments, quality = 0.288, support = 4.45, residual support = 86.7: O HB3 LEU 71 - HN LEU 71 3.030% * 53.3675% (0.24 10.0 6.08 130.53) = 53.368% kept QD1 LEU 71 - HN LEU 71 3.030% * 12.3742% (0.20 1.0 5.74 130.53) = 12.374% kept HB3 LEU 71 - HN ASP- 54 3.030% * 11.7143% (0.58 1.0 1.84 3.53) = 11.714% kept QD1 LEU 71 - HN ASP- 54 3.030% * 7.8823% (0.47 1.0 1.53 3.53) = 7.882% kept QB ARG+ 78 - HN LEU 71 3.030% * 3.6630% (0.21 1.0 1.57 1.06) = 3.663% kept QG2 THR 10 - HN LEU 71 3.030% * 2.3679% (0.08 1.0 2.67 6.52) = 2.368% kept HD2 LYS+ 34 - HN PHE 91 3.030% * 2.3547% (0.60 1.0 0.35 0.02) = 2.355% kept HB3 LYS+ 58 - HN LEU 71 3.030% * 1.6796% (0.17 1.0 0.92 0.12) = 1.680% kept QG2 THR 10 - HN ASP- 54 3.030% * 1.5262% (0.19 1.0 0.72 0.02) = 1.526% kept HD2 LYS+ 33 - HN PHE 91 3.030% * 0.9352% (0.13 1.0 0.63 0.24) = 0.935% HD2 LYS+ 33 - HN LEU 71 3.030% * 0.4165% (0.05 1.0 0.69 2.87) = 0.416% QB LYS+ 109 - HN LEU 71 3.030% * 0.1922% (0.20 1.0 0.09 0.02) = 0.192% HB3 LEU 71 - HN PHE 91 3.030% * 0.1322% (0.60 1.0 0.02 0.02) = 0.132% HB2 LEU 37 - HN PHE 91 3.030% * 0.1288% (0.59 1.0 0.02 0.02) = 0.129% HD2 LYS+ 34 - HN ASP- 54 3.030% * 0.1284% (0.58 1.0 0.02 0.02) = 0.128% HB2 LEU 37 - HN ASP- 54 3.030% * 0.1242% (0.56 1.0 0.02 0.02) = 0.124% QB ARG+ 78 - HN PHE 91 3.030% * 0.1157% (0.53 1.0 0.02 0.02) = 0.116% QB ARG+ 78 - HN ASP- 54 3.030% * 0.1116% (0.51 1.0 0.02 0.02) = 0.112% QB LYS+ 109 - HN PHE 91 3.030% * 0.1114% (0.51 1.0 0.02 0.02) = 0.111% QB LYS+ 109 - HN ASP- 54 3.030% * 0.1075% (0.49 1.0 0.02 0.02) = 0.107% QD1 LEU 71 - HN PHE 91 3.030% * 0.1068% (0.49 1.0 0.02 0.02) = 0.107% HB3 LYS+ 58 - HN PHE 91 3.030% * 0.0902% (0.41 1.0 0.02 0.86) = 0.090% HB3 LYS+ 58 - HN ASP- 54 3.030% * 0.0870% (0.40 1.0 0.02 0.02) = 0.087% HD2 LYS+ 34 - HN LEU 71 3.030% * 0.0537% (0.24 1.0 0.02 0.02) = 0.054% HB2 LEU 37 - HN LEU 71 3.030% * 0.0520% (0.24 1.0 0.02 0.02) = 0.052% QG2 THR 10 - HN PHE 91 3.030% * 0.0440% (0.20 1.0 0.02 0.02) = 0.044% HD2 LYS+ 33 - HN ASP- 54 3.030% * 0.0286% (0.13 1.0 0.02 0.02) = 0.029% HG LEU 37 - HN PHE 91 3.030% * 0.0234% (0.11 1.0 0.02 0.02) = 0.023% HG LEU 37 - HN ASP- 54 3.030% * 0.0225% (0.10 1.0 0.02 0.02) = 0.023% HB2 LEU 61 - HN PHE 91 3.030% * 0.0206% (0.09 1.0 0.02 0.02) = 0.021% HB2 LEU 61 - HN ASP- 54 3.030% * 0.0199% (0.09 1.0 0.02 0.02) = 0.020% HG LEU 37 - HN LEU 71 3.030% * 0.0094% (0.04 1.0 0.02 0.02) = 0.009% HB2 LEU 61 - HN LEU 71 3.030% * 0.0083% (0.04 1.0 0.02 1.95) = 0.008% Peak 539 (1.94, 8.07, 120.60 ppm): 21 chemical-shift based assignments, quality = 0.315, support = 5.02, residual support = 78.7: O HB2 LEU 71 - HN LEU 71 4.762% * 59.4702% (0.24 10.0 6.30 130.53) = 59.470% kept HB2 LEU 71 - HN ASP- 54 4.762% * 27.2613% (0.56 1.0 3.84 3.53) = 27.261% kept HB3 GLN 56 - HN ASP- 54 4.762% * 6.0241% (0.16 1.0 2.94 0.92) = 6.024% kept HB2 MET 46 - HN LEU 71 4.762% * 1.8267% (0.16 1.0 0.92 2.65) = 1.827% kept HB3 GLU- 19 - HN ASP- 54 4.762% * 1.6892% (0.42 1.0 0.32 0.02) = 1.689% kept HB3 GLN 56 - HN LEU 71 4.762% * 1.6547% (0.07 1.0 1.93 0.85) = 1.655% kept HB2 LYS+ 33 - HN PHE 91 4.762% * 0.9027% (0.11 1.0 0.68 0.24) = 0.903% HB3 GLU- 36 - HN PHE 91 4.762% * 0.4005% (0.21 1.0 0.15 0.02) = 0.401% HB2 LEU 71 - HN PHE 91 4.762% * 0.1474% (0.59 1.0 0.02 0.02) = 0.147% HB3 GLU- 19 - HN PHE 91 4.762% * 0.1109% (0.44 1.0 0.02 0.02) = 0.111% HB2 MET 46 - HN PHE 91 4.762% * 0.0988% (0.39 1.0 0.02 0.02) = 0.099% HB2 MET 46 - HN ASP- 54 4.762% * 0.0953% (0.38 1.0 0.02 0.02) = 0.095% HG3 PRO 23 - HN PHE 91 4.762% * 0.0521% (0.21 1.0 0.02 0.02) = 0.052% HB3 GLU- 36 - HN ASP- 54 4.762% * 0.0502% (0.20 1.0 0.02 0.02) = 0.050% HG3 PRO 23 - HN ASP- 54 4.762% * 0.0502% (0.20 1.0 0.02 0.02) = 0.050% HB3 GLU- 19 - HN LEU 71 4.762% * 0.0447% (0.18 1.0 0.02 0.02) = 0.045% HB3 GLN 56 - HN PHE 91 4.762% * 0.0425% (0.17 1.0 0.02 0.02) = 0.042% HB2 LYS+ 33 - HN ASP- 54 4.762% * 0.0258% (0.10 1.0 0.02 0.02) = 0.026% HG3 PRO 23 - HN LEU 71 4.762% * 0.0210% (0.08 1.0 0.02 0.02) = 0.021% HB3 GLU- 36 - HN LEU 71 4.762% * 0.0210% (0.08 1.0 0.02 0.74) = 0.021% HB2 LYS+ 33 - HN LEU 71 4.762% * 0.0108% (0.04 1.0 0.02 2.87) = 0.011% Peak 540 (8.48, 8.07, 120.60 ppm): 12 chemical-shift based assignments, quality = 0.235, support = 0.98, residual support = 2.73: HN LEU 68 - HN LEU 71 8.333% * 51.0898% (0.20 1.43 5.21) = 51.090% kept HN GLU- 89 - HN PHE 91 8.333% * 31.5806% (0.25 0.73 0.15) = 31.581% kept HN GLU- 89 - HN LEU 71 8.333% * 5.4332% (0.10 0.31 0.02) = 5.433% kept HN GLU- 60 - HN PHE 91 8.333% * 1.8352% (0.53 0.02 0.02) = 1.835% kept HN GLU- 60 - HN ASP- 54 8.333% * 1.7697% (0.51 0.02 0.02) = 1.770% kept HN LEU 68 - HN PHE 91 8.333% * 1.7672% (0.51 0.02 0.02) = 1.767% kept HN LEU 68 - HN ASP- 54 8.333% * 1.7041% (0.49 0.02 0.02) = 1.704% kept HN ASN 12 - HN PHE 91 8.333% * 1.3687% (0.39 0.02 1.03) = 1.369% kept HN ASN 12 - HN ASP- 54 8.333% * 1.3198% (0.38 0.02 0.02) = 1.320% kept HN GLU- 89 - HN ASP- 54 8.333% * 0.8388% (0.24 0.02 0.02) = 0.839% HN GLU- 60 - HN LEU 71 8.333% * 0.7406% (0.21 0.02 0.02) = 0.741% HN ASN 12 - HN LEU 71 8.333% * 0.5523% (0.16 0.02 0.02) = 0.552% Peak 541 (4.33, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.769, support = 0.288, residual support = 0.0448: HA LYS+ 69 - HN VAL 73 12.500% * 36.2008% (0.77 0.45 0.02) = 36.201% kept HA SER 95 - HN VAL 73 12.500% * 21.8789% (0.82 0.26 0.12) = 21.879% kept HA ASP- 75 - HN VAL 73 12.500% * 19.3735% (0.91 0.20 0.02) = 19.373% kept HA LYS+ 66 - HN VAL 73 12.500% * 12.2033% (0.70 0.17 0.02) = 12.203% kept HA VAL 82 - HN VAL 73 12.500% * 4.5747% (0.41 0.11 0.10) = 4.575% kept HA ALA 65 - HN VAL 73 12.500% * 2.8011% (0.28 0.10 0.02) = 2.801% kept HA ASP- 55 - HN VAL 73 12.500% * 1.6563% (0.80 0.02 0.02) = 1.656% kept HA ASN 29 - HN VAL 73 12.500% * 1.3116% (0.63 0.02 0.02) = 1.312% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 542 (1.61, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.715, support = 3.67, residual support = 44.1: O HB VAL 73 - HN VAL 73 8.333% * 93.8537% (0.74 10.0 3.88 46.90) = 93.854% kept QG2 THR 10 - HN VAL 73 8.333% * 3.7336% (0.64 1.0 0.92 1.51) = 3.734% kept HD3 LYS+ 34 - HN VAL 73 8.333% * 0.8668% (0.56 1.0 0.24 0.15) = 0.867% HG2 LYS+ 34 - HN VAL 73 8.333% * 0.7519% (0.48 1.0 0.24 0.15) = 0.752% HB3 LYS+ 58 - HN VAL 73 8.333% * 0.4740% (0.85 1.0 0.09 0.21) = 0.474% HB3 LEU 37 - HN VAL 73 8.333% * 0.0939% (0.74 1.0 0.02 0.02) = 0.094% QD LYS+ 66 - HN VAL 73 8.333% * 0.0617% (0.48 1.0 0.02 0.02) = 0.062% HB3 GLN 49 - HN VAL 73 8.333% * 0.0571% (0.45 1.0 0.02 0.02) = 0.057% HB2 ARG+ 47 - HN VAL 73 8.333% * 0.0400% (0.31 1.0 0.02 0.02) = 0.040% QD LYS+ 92 - HN VAL 73 8.333% * 0.0261% (0.20 1.0 0.02 0.02) = 0.026% QD LYS+ 120 - HN VAL 73 8.333% * 0.0232% (0.18 1.0 0.02 0.02) = 0.023% HB2 LEU 57 - HN VAL 73 8.333% * 0.0181% (0.14 1.0 0.02 0.46) = 0.018% Peak 543 (7.68, 7.70, 120.47 ppm): 1 diagonal assignment: HN VAL 73 - HN VAL 73 (0.74) kept Peak 544 (0.90, 7.70, 120.47 ppm): 7 chemical-shift based assignments, quality = 0.629, support = 3.0, residual support = 32.0: QG1 VAL 73 - HN VAL 73 14.286% * 67.6696% (0.63 4.10 46.90) = 67.670% kept QG1 VAL 39 - HN VAL 73 14.286% * 15.3499% (0.63 0.93 1.37) = 15.350% kept QG2 VAL 38 - HN VAL 73 14.286% * 10.3849% (0.80 0.50 0.18) = 10.385% kept QG1 VAL 114 - HN VAL 73 14.286% * 3.4450% (0.52 0.25 0.02) = 3.445% kept QD1 LEU 7 - HN VAL 73 14.286% * 2.7141% (0.16 0.65 0.02) = 2.714% kept QG1 VAL 97 - HN VAL 73 14.286% * 0.3297% (0.63 0.02 0.02) = 0.330% QD1 LEU 37 - HN VAL 73 14.286% * 0.1069% (0.20 0.02 0.02) = 0.107% Peak 545 (0.73, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.268, support = 2.91, residual support = 25.5: QG2 VAL 73 - HN VAL 73 12.500% * 53.2529% (0.23 4.57 46.90) = 53.253% kept QG1 VAL 4 - HN VAL 73 12.500% * 19.7851% (0.31 1.24 0.44) = 19.785% kept QG2 VAL 4 - HN VAL 73 12.500% * 16.0818% (0.26 1.24 0.44) = 16.082% kept QD1 ILE 79 - HN VAL 73 12.500% * 6.2928% (0.26 0.48 4.94) = 6.293% kept QD2 LEU 35 - HN VAL 73 12.500% * 3.2292% (0.82 0.08 0.85) = 3.229% kept QG2 ILE 48 - HN VAL 73 12.500% * 0.7800% (0.77 0.02 0.02) = 0.780% QD1 LEU 61 - HN VAL 73 12.500% * 0.3185% (0.31 0.02 0.28) = 0.319% QD1 LEU 57 - HN VAL 73 12.500% * 0.2596% (0.26 0.02 0.46) = 0.260% Peak 546 (3.47, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.798, support = 3.31, residual support = 12.9: O HA2 GLY 72 - HN VAL 73 100.000% *100.0000% (0.80 10.0 3.31 12.95) = 100.000% kept Peak 547 (1.13, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 1.93, residual support = 5.44: HB3 LEU 68 - HN VAL 73 12.500% * 33.6651% (0.90 2.66 1.53) = 33.665% kept HG3 ARG+ 78 - HN VAL 73 12.500% * 30.2330% (0.90 2.39 15.90) = 30.233% kept QG2 THR 14 - HN VAL 73 12.500% * 14.4698% (0.92 1.12 0.37) = 14.470% kept HB3 LYS+ 20 - HN VAL 73 12.500% * 9.2718% (0.87 0.76 0.02) = 9.272% kept QG2 THR 2 - HN VAL 73 12.500% * 7.1078% (0.92 0.55 0.02) = 7.108% kept QG2 THR 10 - HN VAL 73 12.500% * 4.0465% (0.31 0.92 1.51) = 4.046% kept HG3 LYS+ 20 - HN VAL 73 12.500% * 0.8379% (0.35 0.17 0.02) = 0.838% QG2 THR 11 - HN VAL 73 12.500% * 0.3681% (0.26 0.10 0.02) = 0.368% Peak 548 (3.12, 7.70, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 4.02, residual support = 46.8: O HA VAL 73 - HN VAL 73 50.000% * 99.7497% (0.92 10.0 4.03 46.90) = 99.750% kept HB2 PHE 16 - HN VAL 73 50.000% * 0.2503% (0.28 1.0 0.16 0.02) = 0.250% Peak 549 (6.45, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.703, support = 4.25, residual support = 29.0: QE TYR 5 - HN VAL 73 100.000% *100.0000% (0.70 4.25 28.97) = 100.000% kept Peak 550 (4.13, 7.70, 120.47 ppm): 5 chemical-shift based assignments, quality = 0.904, support = 3.27, residual support = 12.8: O HA1 GLY 72 - HN VAL 73 20.000% * 99.1516% (0.91 10.0 3.30 12.95) = 99.152% kept HA LYS+ 34 - HN VAL 73 20.000% * 0.6647% (0.41 1.0 0.30 0.15) = 0.665% HA ARG+ 115 - HN VAL 73 20.000% * 0.0897% (0.82 1.0 0.02 0.02) = 0.090% HA LYS+ 119 - HN VAL 73 20.000% * 0.0765% (0.70 1.0 0.02 0.02) = 0.076% HA VAL 84 - HN VAL 73 20.000% * 0.0175% (0.16 1.0 0.02 0.02) = 0.018% Peak 551 (1.94, 7.70, 120.47 ppm): 8 chemical-shift based assignments, quality = 0.858, support = 1.68, residual support = 2.13: HB2 LEU 71 - HN VAL 73 12.500% * 83.1025% (0.92 1.96 2.56) = 83.102% kept HB3 GLU- 19 - HN VAL 73 12.500% * 10.7729% (0.80 0.29 0.02) = 10.773% kept HB2 LYS+ 66 - HN VAL 73 12.500% * 3.0582% (0.14 0.47 0.02) = 3.058% kept QB GLU- 94 - HN VAL 73 12.500% * 1.9284% (0.20 0.20 0.02) = 1.928% kept HB2 MET 46 - HN VAL 73 12.500% * 0.4124% (0.45 0.02 0.02) = 0.412% HB3 GLN 56 - HN VAL 73 12.500% * 0.3483% (0.38 0.02 0.02) = 0.348% HG3 PRO 23 - HN VAL 73 12.500% * 0.1886% (0.20 0.02 0.02) = 0.189% HB3 GLU- 36 - HN VAL 73 12.500% * 0.1886% (0.20 0.02 0.02) = 0.189% Peak 552 (1.76, 7.70, 120.47 ppm): 12 chemical-shift based assignments, quality = 0.733, support = 1.71, residual support = 5.99: QD1 LEU 71 - HN VAL 73 8.333% * 32.7395% (0.89 1.92 2.56) = 32.739% kept QB ARG+ 78 - HN VAL 73 8.333% * 27.6780% (0.85 1.70 15.90) = 27.678% kept HB3 LEU 71 - HN VAL 73 8.333% * 26.3639% (0.67 2.06 2.56) = 26.364% kept QG2 THR 10 - HN VAL 73 8.333% * 4.8309% (0.27 0.92 1.51) = 4.831% kept HB3 LYS+ 66 - HN VAL 73 8.333% * 3.1018% (0.35 0.47 0.02) = 3.102% kept QB GLU- 3 - HN VAL 73 8.333% * 1.6339% (0.16 0.53 0.02) = 1.634% kept HD2 LYS+ 20 - HN VAL 73 8.333% * 1.2567% (0.38 0.17 0.02) = 1.257% kept HB3 LYS+ 58 - HN VAL 73 8.333% * 0.9186% (0.55 0.09 0.21) = 0.919% HB2 LEU 37 - HN VAL 73 8.333% * 0.6855% (0.45 0.08 0.02) = 0.686% QB LYS+ 109 - HN VAL 73 8.333% * 0.3342% (0.87 0.02 0.02) = 0.334% HD2 LYS+ 34 - HN VAL 73 8.333% * 0.2427% (0.63 0.02 0.15) = 0.243% HB2 LEU 61 - HN VAL 73 8.333% * 0.2143% (0.56 0.02 0.28) = 0.214% Peak 553 (2.20, 7.70, 120.47 ppm): 13 chemical-shift based assignments, quality = 0.737, support = 0.879, residual support = 0.983: HB2 LEU 68 - HN VAL 73 7.692% * 35.4305% (0.70 1.35 1.53) = 35.431% kept HG LEU 68 - HN VAL 73 7.692% * 28.4834% (0.80 0.96 1.53) = 28.483% kept HG3 GLU- 3 - HN VAL 73 7.692% * 16.7495% (0.85 0.53 0.02) = 16.749% kept HG2 GLU- 3 - HN VAL 73 7.692% * 8.0259% (0.85 0.25 0.02) = 8.026% kept HG3 GLU- 19 - HN VAL 73 7.692% * 6.6703% (0.70 0.25 0.02) = 6.670% kept HG2 GLN 49 - HN VAL 73 7.692% * 1.5578% (0.23 0.18 0.02) = 1.558% kept QG GLU- 89 - HN VAL 73 7.692% * 0.5960% (0.80 0.02 0.02) = 0.596% HB2 MET 26 - HN VAL 73 7.692% * 0.5960% (0.80 0.02 0.02) = 0.596% HG3 GLU- 36 - HN VAL 73 7.692% * 0.5960% (0.80 0.02 0.02) = 0.596% QG GLU- 101 - HN VAL 73 7.692% * 0.4445% (0.59 0.02 0.02) = 0.444% QG GLU- 98 - HN VAL 73 7.692% * 0.3890% (0.52 0.02 0.02) = 0.389% HG2 PRO 23 - HN VAL 73 7.692% * 0.3080% (0.41 0.02 0.02) = 0.308% HB2 GLU- 36 - HN VAL 73 7.692% * 0.1530% (0.20 0.02 0.02) = 0.153% Peak 554 (3.87, 7.70, 120.47 ppm): 11 chemical-shift based assignments, quality = 0.814, support = 1.33, residual support = 0.853: HA LEU 68 - HN VAL 73 9.091% * 28.3580% (0.82 1.88 1.53) = 28.358% kept HA VAL 39 - HN VAL 73 9.091% * 27.4746% (0.90 1.67 1.37) = 27.475% kept QB SER 95 - HN VAL 73 9.091% * 15.8701% (0.87 1.00 0.12) = 15.870% kept HB3 SER 67 - HN VAL 73 9.091% * 12.4156% (0.89 0.77 0.02) = 12.416% kept HB THR 41 - HN VAL 73 9.091% * 5.6870% (0.87 0.36 0.02) = 5.687% kept HD2 PRO 17 - HN VAL 73 9.091% * 4.1967% (0.20 1.12 0.31) = 4.197% kept HA VAL 38 - HN VAL 73 9.091% * 2.9163% (0.28 0.56 0.18) = 2.916% kept HA1 GLY 108 - HN VAL 73 9.091% * 1.4770% (0.91 0.09 0.02) = 1.477% kept HA LYS+ 33 - HN VAL 73 9.091% * 1.2441% (0.35 0.20 0.15) = 1.244% kept HB3 SER 45 - HN VAL 73 9.091% * 0.3015% (0.82 0.02 0.02) = 0.302% QB SER 103 - HN VAL 73 9.091% * 0.0589% (0.16 0.02 0.02) = 0.059% Peak 556 (4.53, 7.25, 120.33 ppm): 10 chemical-shift based assignments, quality = 0.955, support = 5.35, residual support = 52.6: O HA SER 45 - HN MET 46 10.000% * 97.6893% (0.97 10.0 5.47 53.74) = 97.689% kept HA THR 41 - HN MET 46 10.000% * 1.5565% (0.76 1.0 0.40 3.34) = 1.556% kept HA PHE 91 - HN MET 46 10.000% * 0.3598% (0.95 1.0 0.08 0.02) = 0.360% HA LYS+ 20 - HN MET 46 10.000% * 0.0992% (0.98 1.0 0.02 0.02) = 0.099% HA PRO 23 - HN MET 46 10.000% * 0.0977% (0.97 1.0 0.02 0.78) = 0.098% HA TYR 100 - HN MET 46 10.000% * 0.0573% (0.57 1.0 0.02 0.02) = 0.057% HB THR 11 - HN MET 46 10.000% * 0.0493% (0.49 1.0 0.02 0.02) = 0.049% HA ASP- 93 - HN MET 46 10.000% * 0.0345% (0.34 1.0 0.02 0.02) = 0.035% HB THR 10 - HN MET 46 10.000% * 0.0312% (0.31 1.0 0.02 1.76) = 0.031% HA MET 96 - HN MET 46 10.000% * 0.0252% (0.25 1.0 0.02 0.02) = 0.025% Peak 557 (1.97, 7.25, 120.33 ppm): 8 chemical-shift based assignments, quality = 0.553, support = 6.94, residual support = 107.5: O HB2 MET 46 - HN MET 46 12.500% * 96.8880% (0.57 10.0 7.14 111.00) = 96.888% kept HB2 GLU- 19 - HN MET 46 12.500% * 1.8636% (0.25 1.0 0.87 0.12) = 1.864% kept HB2 LYS+ 33 - HN MET 46 12.500% * 0.7297% (0.99 1.0 0.09 0.02) = 0.730% HB3 GLU- 36 - HN MET 46 12.500% * 0.1484% (0.87 1.0 0.02 0.32) = 0.148% HG3 PRO 23 - HN MET 46 12.500% * 0.1484% (0.87 1.0 0.02 0.78) = 0.148% HG2 PRO 17 - HN MET 46 12.500% * 0.1370% (0.80 1.0 0.02 0.02) = 0.137% HB3 MET 26 - HN MET 46 12.500% * 0.0584% (0.34 1.0 0.02 0.02) = 0.058% QG MET 102 - HN MET 46 12.500% * 0.0264% (0.15 1.0 0.02 0.02) = 0.026% Peak 558 (5.10, 7.25, 120.33 ppm): 2 chemical-shift based assignments, quality = 0.564, support = 7.12, residual support = 110.6: O HA MET 46 - HN MET 46 50.000% * 99.6636% (0.57 10.0 7.14 111.00) = 99.664% kept HA THR 11 - HN MET 46 50.000% * 0.3364% (0.28 1.0 0.14 0.02) = 0.336% Peak 559 (1.81, 7.25, 120.33 ppm): 8 chemical-shift based assignments, quality = 0.933, support = 7.05, residual support = 104.0: O HB3 MET 46 - HN MET 46 12.500% * 93.6781% (0.98 10.0 7.43 111.00) = 93.678% kept QG2 THR 10 - HN MET 46 12.500% * 2.3124% (0.19 1.0 2.53 1.76) = 2.312% kept HB2 LEU 50 - HN MET 46 12.500% * 1.9869% (0.34 1.0 1.22 0.02) = 1.987% kept HB3 LYS+ 58 - HN MET 46 12.500% * 1.2550% (0.30 1.0 0.87 0.11) = 1.255% kept HG2 LYS+ 32 - HN MET 46 12.500% * 0.5829% (0.45 1.0 0.27 1.12) = 0.583% HB2 LEU 35 - HN MET 46 12.500% * 0.0829% (0.87 1.0 0.02 0.02) = 0.083% HG LEU 35 - HN MET 46 12.500% * 0.0829% (0.87 1.0 0.02 0.02) = 0.083% QB GLU- 3 - HN MET 46 12.500% * 0.0189% (0.20 1.0 0.02 0.02) = 0.019% Peak 560 (7.78, 7.25, 120.33 ppm): 3 chemical-shift based assignments, quality = 0.943, support = 9.18, residual support = 50.6: T HN SER 45 - HN MET 46 33.333% * 94.0977% (0.95 10.00 9.70 53.74) = 94.098% kept HN GLU- 36 - HN MET 46 33.333% * 4.7945% (0.97 1.00 1.00 0.32) = 4.795% kept HN LEU 37 - HN MET 46 33.333% * 1.1077% (0.61 1.00 0.37 0.02) = 1.108% kept Peak 561 (7.24, 7.25, 120.33 ppm): 1 diagonal assignment: HN MET 46 - HN MET 46 (0.95) kept Peak 562 (3.88, 7.25, 120.33 ppm): 10 chemical-shift based assignments, quality = 0.921, support = 4.99, residual support = 44.7: HB3 SER 45 - HN MET 46 10.000% * 82.9286% (0.98 5.91 53.74) = 82.929% kept HA LYS+ 33 - HN MET 46 10.000% * 8.6754% (0.76 0.79 0.02) = 8.675% kept HB THR 41 - HN MET 46 10.000% * 3.4957% (0.61 0.40 3.34) = 3.496% kept HA VAL 39 - HN MET 46 10.000% * 3.0627% (0.69 0.31 1.07) = 3.063% kept HA VAL 38 - HN MET 46 10.000% * 0.8201% (0.69 0.08 0.02) = 0.820% HA LEU 68 - HN MET 46 10.000% * 0.2808% (0.98 0.02 0.02) = 0.281% HB3 SER 67 - HN MET 46 10.000% * 0.2644% (0.92 0.02 0.02) = 0.264% HA1 GLY 108 - HN MET 46 10.000% * 0.2485% (0.87 0.02 0.02) = 0.248% QB SER 95 - HN MET 46 10.000% * 0.1737% (0.61 0.02 0.02) = 0.174% HB3 SER 27 - HN MET 46 10.000% * 0.0502% (0.18 0.02 0.02) = 0.050% Peak 563 (2.23, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.831, support = 5.68, residual support = 96.1: HG2 MET 46 - HN MET 46 20.000% * 86.4939% (0.84 6.47 111.00) = 86.494% kept HG2 GLN 49 - HN MET 46 20.000% * 11.0778% (0.92 0.75 0.93) = 11.078% kept HG3 GLU- 36 - HN MET 46 20.000% * 1.8868% (0.31 0.38 0.32) = 1.887% kept QG GLU- 94 - HN MET 46 20.000% * 0.3090% (0.97 0.02 0.02) = 0.309% HG2 PRO 23 - HN MET 46 20.000% * 0.2325% (0.73 0.02 0.78) = 0.232% Peak 564 (3.71, 7.25, 120.33 ppm): 2 chemical-shift based assignments, quality = 0.576, support = 5.03, residual support = 23.4: HA VAL 43 - HN MET 46 50.000% * 84.2437% (0.61 5.67 27.64) = 84.244% kept HA2 GLY 59 - HN MET 46 50.000% * 15.7563% (0.41 1.57 1.02) = 15.756% kept Peak 565 (0.85, 7.25, 120.33 ppm): 11 chemical-shift based assignments, quality = 0.893, support = 3.32, residual support = 7.85: QG1 VAL 84 - HN MET 46 9.091% * 22.3314% (1.00 4.37 16.27) = 22.331% kept QG2 VAL 84 - HN MET 46 9.091% * 17.4693% (0.84 4.08 16.27) = 17.469% kept QG2 ILE 9 - HN MET 46 9.091% * 15.1310% (0.99 2.98 2.95) = 15.131% kept QG2 ILE 79 - HN MET 46 9.091% * 12.9512% (0.80 3.15 1.75) = 12.951% kept HG LEU 71 - HN MET 46 9.091% * 11.2007% (0.65 3.38 2.65) = 11.201% kept QG2 VAL 39 - HN MET 46 9.091% * 10.1150% (0.98 2.01 1.07) = 10.115% kept QD1 ILE 9 - HN MET 46 9.091% * 9.9356% (1.00 1.94 2.95) = 9.936% kept QD1 LEU 50 - HN MET 46 9.091% * 0.6663% (0.49 0.27 0.02) = 0.666% QD1 LEU 68 - HN MET 46 9.091% * 0.0889% (0.87 0.02 0.02) = 0.089% QD2 LEU 37 - HN MET 46 9.091% * 0.0821% (0.80 0.02 0.02) = 0.082% QD1 LEU 7 - HN MET 46 9.091% * 0.0285% (0.28 0.02 0.02) = 0.029% Peak 566 (0.98, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.802, support = 5.29, residual support = 21.1: QG2 VAL 43 - HN MET 46 20.000% * 60.4407% (0.80 7.04 27.64) = 60.441% kept QG2 THR 41 - HN MET 46 20.000% * 26.5937% (1.00 2.49 3.34) = 26.594% kept QG1 VAL 43 - HN MET 46 20.000% * 12.8619% (0.41 2.92 27.64) = 12.862% kept QG1 VAL 38 - HN MET 46 20.000% * 0.0661% (0.31 0.02 0.02) = 0.066% QG2 THR 106 - HN MET 46 20.000% * 0.0375% (0.18 0.02 0.02) = 0.038% Peak 567 (9.06, 7.25, 120.33 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.87, residual support = 70.7: T HN ARG+ 47 - HN MET 46 100.000% *100.0000% (0.95 10.00 6.87 70.70) = 100.000% kept Peak 568 (4.09, 7.25, 120.33 ppm): 6 chemical-shift based assignments, quality = 0.599, support = 5.11, residual support = 50.8: HB2 SER 45 - HN MET 46 16.667% * 94.5874% (0.61 5.39 53.74) = 94.587% kept HA1 GLY 25 - HN MET 46 16.667% * 2.5212% (0.90 0.10 0.18) = 2.521% kept HA LYS+ 34 - HN MET 46 16.667% * 1.7085% (0.15 0.38 0.02) = 1.708% kept HA LYS+ 120 - HN MET 46 16.667% * 0.5021% (0.87 0.02 0.02) = 0.502% HA THR 106 - HN MET 46 16.667% * 0.5021% (0.87 0.02 0.02) = 0.502% HB THR 106 - HN MET 46 16.667% * 0.1787% (0.31 0.02 0.02) = 0.179% Peak 569 (4.83, 7.25, 120.33 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 1.16, residual support = 1.38: HA GLN 49 - HN MET 46 25.000% * 41.9428% (0.34 1.51 0.93) = 41.943% kept HA THR 10 - HN MET 46 25.000% * 41.1458% (0.53 0.96 1.76) = 41.146% kept HA ILE 79 - HN MET 46 25.000% * 15.3663% (0.22 0.85 1.75) = 15.366% kept HA ASN 12 - HN MET 46 25.000% * 1.5451% (0.95 0.02 0.02) = 1.545% kept Peak 570 (8.03, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.891, support = 7.49, residual support = 26.0: T HN ASP- 44 - HN MET 46 20.000% * 99.2996% (0.90 10.00 7.54 26.21) = 99.300% kept HN ALA 24 - HN MET 46 20.000% * 0.5687% (0.25 1.00 0.41 0.12) = 0.569% HN LYS+ 92 - HN MET 46 20.000% * 0.0627% (0.57 1.00 0.02 0.02) = 0.063% HN LYS+ 109 - HN MET 46 20.000% * 0.0496% (0.45 1.00 0.02 0.02) = 0.050% HN VAL 114 - HN MET 46 20.000% * 0.0194% (0.18 1.00 0.02 0.02) = 0.019% Peak 571 (1.94, 8.09, 120.34 ppm): 21 chemical-shift based assignments, quality = 0.831, support = 5.63, residual support = 105.0: O HB2 LEU 71 - HN LEU 71 4.762% * 80.0200% (0.91 10.0 6.30 130.53) = 80.020% kept HB2 LEU 71 - HN ASP- 54 4.762% * 11.2464% (0.67 1.0 3.84 3.53) = 11.246% kept HB3 GLN 56 - HN ASP- 54 4.762% * 2.9687% (0.23 1.0 2.94 0.92) = 2.969% kept HB3 GLN 56 - HN LEU 71 4.762% * 2.6597% (0.31 1.0 1.93 0.85) = 2.660% kept HB2 MET 46 - HN LEU 71 4.762% * 2.0945% (0.52 1.0 0.92 2.65) = 2.094% kept HB3 GLU- 19 - HN ASP- 54 4.762% * 0.7482% (0.54 1.0 0.32 0.02) = 0.748% HB3 GLU- 19 - HN LEU 71 4.762% * 0.0646% (0.74 1.0 0.02 0.02) = 0.065% HB2 MET 46 - HN ASP- 54 4.762% * 0.0335% (0.38 1.0 0.02 0.02) = 0.033% HG3 PRO 23 - HN LEU 71 4.762% * 0.0224% (0.26 1.0 0.02 0.02) = 0.022% HB3 GLU- 36 - HN LEU 71 4.762% * 0.0224% (0.26 1.0 0.02 0.74) = 0.022% HB2 LEU 71 - HN GLU- 8 4.762% * 0.0180% (0.20 1.0 0.02 0.02) = 0.018% HG3 PRO 23 - HN ASP- 54 4.762% * 0.0164% (0.19 1.0 0.02 0.02) = 0.016% HB3 GLU- 36 - HN ASP- 54 4.762% * 0.0164% (0.19 1.0 0.02 0.02) = 0.016% HB3 GLU- 19 - HN GLU- 8 4.762% * 0.0145% (0.17 1.0 0.02 0.02) = 0.015% QB GLU- 94 - HN LEU 71 4.762% * 0.0141% (0.16 1.0 0.02 0.02) = 0.014% QB GLU- 94 - HN ASP- 54 4.762% * 0.0104% (0.12 1.0 0.02 0.02) = 0.010% HB2 MET 46 - HN GLU- 8 4.762% * 0.0103% (0.12 1.0 0.02 0.02) = 0.010% HB3 GLN 56 - HN GLU- 8 4.762% * 0.0062% (0.07 1.0 0.02 0.92) = 0.006% HB3 GLU- 36 - HN GLU- 8 4.762% * 0.0050% (0.06 1.0 0.02 0.02) = 0.005% HG3 PRO 23 - HN GLU- 8 4.762% * 0.0050% (0.06 1.0 0.02 0.02) = 0.005% QB GLU- 94 - HN GLU- 8 4.762% * 0.0032% (0.04 1.0 0.02 0.02) = 0.003% Peak 572 (1.76, 8.09, 120.34 ppm): 33 chemical-shift based assignments, quality = 0.772, support = 5.07, residual support = 103.2: O HB3 LEU 71 - HN LEU 71 3.030% * 59.0931% (0.80 10.0 6.08 130.53) = 59.093% kept QD1 LEU 71 - HN LEU 71 3.030% * 19.5521% (0.92 1.0 5.74 130.53) = 19.552% kept QB ARG+ 78 - HN LEU 71 3.030% * 5.2956% (0.91 1.0 1.57 1.06) = 5.296% kept HB3 LEU 71 - HN ASP- 54 3.030% * 3.9769% (0.58 1.0 1.84 3.53) = 3.977% kept QD1 LEU 71 - HN ASP- 54 3.030% * 3.8185% (0.67 1.0 1.53 3.53) = 3.819% kept QG2 THR 10 - HN LEU 71 3.030% * 2.7872% (0.28 1.0 2.67 6.52) = 2.787% kept HB3 LYS+ 58 - HN LEU 71 3.030% * 1.9427% (0.57 1.0 0.92 0.12) = 1.943% kept QB ARG+ 78 - HN GLU- 8 3.030% * 1.8100% (0.20 1.0 2.39 3.17) = 1.810% kept QG2 THR 10 - HN ASP- 54 3.030% * 0.5508% (0.21 1.0 0.72 0.02) = 0.551% QG2 THR 10 - HN GLU- 8 3.030% * 0.3715% (0.06 1.0 1.58 0.79) = 0.371% QB LYS+ 109 - HN LEU 71 3.030% * 0.2904% (0.92 1.0 0.09 0.02) = 0.290% HD2 LYS+ 34 - HN LEU 71 3.030% * 0.0569% (0.77 1.0 0.02 0.02) = 0.057% QB LYS+ 109 - HN ASP- 54 3.030% * 0.0498% (0.67 1.0 0.02 0.02) = 0.050% QB ARG+ 78 - HN ASP- 54 3.030% * 0.0495% (0.67 1.0 0.02 0.02) = 0.049% HB2 LEU 37 - HN LEU 71 3.030% * 0.0441% (0.60 1.0 0.02 0.02) = 0.044% HD2 LYS+ 34 - HN ASP- 54 3.030% * 0.0417% (0.56 1.0 0.02 0.02) = 0.042% HB2 LEU 37 - HN ASP- 54 3.030% * 0.0323% (0.44 1.0 0.02 0.02) = 0.032% HB3 LYS+ 58 - HN ASP- 54 3.030% * 0.0309% (0.42 1.0 0.02 0.02) = 0.031% HB2 LEU 61 - HN LEU 71 3.030% * 0.0305% (0.41 1.0 0.02 1.95) = 0.031% HB2 LEU 61 - HN ASP- 54 3.030% * 0.0224% (0.30 1.0 0.02 0.02) = 0.022% HD2 LYS+ 20 - HN LEU 71 3.030% * 0.0189% (0.26 1.0 0.02 0.02) = 0.019% HB3 LYS+ 66 - HN LEU 71 3.030% * 0.0170% (0.23 1.0 0.02 15.07) = 0.017% QD1 LEU 71 - HN GLU- 8 3.030% * 0.0153% (0.21 1.0 0.02 0.02) = 0.015% QB LYS+ 109 - HN GLU- 8 3.030% * 0.0153% (0.21 1.0 0.02 0.02) = 0.015% HD2 LYS+ 20 - HN ASP- 54 3.030% * 0.0139% (0.19 1.0 0.02 0.02) = 0.014% HB3 LEU 71 - HN GLU- 8 3.030% * 0.0133% (0.18 1.0 0.02 0.02) = 0.013% HD2 LYS+ 34 - HN GLU- 8 3.030% * 0.0128% (0.17 1.0 0.02 0.02) = 0.013% HB3 LYS+ 66 - HN ASP- 54 3.030% * 0.0124% (0.17 1.0 0.02 0.02) = 0.012% HB2 LEU 37 - HN GLU- 8 3.030% * 0.0099% (0.13 1.0 0.02 0.02) = 0.010% HB3 LYS+ 58 - HN GLU- 8 3.030% * 0.0095% (0.13 1.0 0.02 0.02) = 0.009% HB2 LEU 61 - HN GLU- 8 3.030% * 0.0069% (0.09 1.0 0.02 0.02) = 0.007% HD2 LYS+ 20 - HN GLU- 8 3.030% * 0.0043% (0.06 1.0 0.02 1.49) = 0.004% HB3 LYS+ 66 - HN GLU- 8 3.030% * 0.0038% (0.05 1.0 0.02 0.02) = 0.004% Peak 573 (4.29, 8.09, 120.34 ppm): 24 chemical-shift based assignments, quality = 0.555, support = 1.06, residual support = 2.63: HA LYS+ 109 - HN LEU 71 4.167% * 30.0340% (0.90 0.79 0.02) = 30.034% kept HA ASP- 55 - HN ASP- 54 4.167% * 16.7335% (0.12 3.35 14.55) = 16.734% kept HB2 SER 27 - HN ASP- 54 4.167% * 15.2472% (0.65 0.55 0.11) = 15.247% kept HB2 SER 27 - HN LEU 71 4.167% * 9.1782% (0.89 0.24 0.02) = 9.178% kept HA VAL 82 - HN LEU 71 4.167% * 7.9637% (0.48 0.39 0.02) = 7.964% kept HA ASP- 55 - HN LEU 71 4.167% * 7.7435% (0.16 1.14 0.95) = 7.744% kept HA LEU 35 - HN LEU 71 4.167% * 5.9397% (0.35 0.41 1.60) = 5.940% kept HA VAL 82 - HN ASP- 54 4.167% * 3.5019% (0.35 0.23 0.02) = 3.502% kept HA THR 111 - HN LEU 71 4.167% * 0.6749% (0.80 0.02 0.02) = 0.675% HA LYS+ 109 - HN ASP- 54 4.167% * 0.5588% (0.66 0.02 0.02) = 0.559% HA THR 111 - HN ASP- 54 4.167% * 0.4945% (0.58 0.02 0.02) = 0.494% HB THR 62 - HN LEU 71 4.167% * 0.4094% (0.48 0.02 4.63) = 0.409% HB THR 62 - HN ASP- 54 4.167% * 0.2999% (0.35 0.02 0.02) = 0.300% HA LEU 35 - HN ASP- 54 4.167% * 0.2140% (0.25 0.02 0.02) = 0.214% HA LYS+ 109 - HN GLU- 8 4.167% * 0.1713% (0.20 0.02 0.02) = 0.171% HB2 SER 27 - HN GLU- 8 4.167% * 0.1687% (0.20 0.02 0.02) = 0.169% HA THR 111 - HN GLU- 8 4.167% * 0.1516% (0.18 0.02 0.02) = 0.152% HA SER 95 - HN LEU 71 4.167% * 0.1201% (0.14 0.02 0.02) = 0.120% HA VAL 82 - HN GLU- 8 4.167% * 0.0920% (0.11 0.02 0.02) = 0.092% HB THR 62 - HN GLU- 8 4.167% * 0.0920% (0.11 0.02 0.02) = 0.092% HA SER 95 - HN ASP- 54 4.167% * 0.0880% (0.10 0.02 0.02) = 0.088% HA LEU 35 - HN GLU- 8 4.167% * 0.0656% (0.08 0.02 0.02) = 0.066% HA ASP- 55 - HN GLU- 8 4.167% * 0.0306% (0.04 0.02 0.02) = 0.031% HA SER 95 - HN GLU- 8 4.167% * 0.0270% (0.03 0.02 0.02) = 0.027% Peak 574 (7.66, 8.09, 120.34 ppm): 9 chemical-shift based assignments, quality = 0.83, support = 6.42, residual support = 32.8: T HN GLY 72 - HN LEU 71 11.111% * 72.4933% (0.91 10.00 8.19 44.88) = 72.493% kept T HN GLY 72 - HN ASP- 54 11.111% * 17.7442% (0.67 10.00 0.67 0.17) = 17.744% kept HN LYS+ 33 - HN LEU 71 11.111% * 8.9516% (0.56 1.00 4.04 2.87) = 8.952% kept T HN GLY 72 - HN GLU- 8 11.111% * 0.7401% (0.20 10.00 0.09 0.02) = 0.740% HN LYS+ 33 - HN ASP- 54 11.111% * 0.0325% (0.41 1.00 0.02 0.02) = 0.033% HN PHE 16 - HN LEU 71 11.111% * 0.0145% (0.18 1.00 0.02 0.88) = 0.014% HN PHE 16 - HN ASP- 54 11.111% * 0.0106% (0.13 1.00 0.02 0.15) = 0.011% HN LYS+ 33 - HN GLU- 8 11.111% * 0.0100% (0.13 1.00 0.02 0.02) = 0.010% HN PHE 16 - HN GLU- 8 11.111% * 0.0033% (0.04 1.00 0.02 0.02) = 0.003% Peak 575 (1.06, 8.09, 120.34 ppm): 12 chemical-shift based assignments, quality = 0.721, support = 4.63, residual support = 80.5: QD2 LEU 71 - HN LEU 71 8.333% * 61.0619% (0.83 6.78 130.53) = 61.062% kept QD2 LEU 71 - HN ASP- 54 8.333% * 10.3944% (0.60 1.58 3.53) = 10.394% kept HB3 LEU 50 - HN LEU 71 8.333% * 8.1925% (0.83 0.91 0.18) = 8.192% kept QG2 THR 10 - HN LEU 71 8.333% * 5.6252% (0.19 2.67 6.52) = 5.625% kept QB ALA 81 - HN LEU 71 8.333% * 5.5905% (0.83 0.62 0.02) = 5.591% kept HB3 LEU 50 - HN ASP- 54 8.333% * 3.8234% (0.60 0.58 0.02) = 3.823% kept HB3 LEU 50 - HN GLU- 8 8.333% * 2.5580% (0.19 1.27 1.66) = 2.558% kept QG2 THR 10 - HN ASP- 54 8.333% * 1.1116% (0.14 0.72 0.02) = 1.112% kept QG2 THR 10 - HN GLU- 8 8.333% * 0.7497% (0.04 1.58 0.79) = 0.750% QD2 LEU 71 - HN GLU- 8 8.333% * 0.6009% (0.19 0.30 0.02) = 0.601% QB ALA 81 - HN GLU- 8 8.333% * 0.1599% (0.19 0.08 0.02) = 0.160% QB ALA 81 - HN ASP- 54 8.333% * 0.1319% (0.60 0.02 0.02) = 0.132% Peak 576 (2.45, 8.09, 120.34 ppm): 12 chemical-shift based assignments, quality = 0.357, support = 3.37, residual support = 21.0: O HB3 ASP- 54 - HN ASP- 54 8.333% * 82.7725% (0.33 10.0 3.80 24.94) = 82.772% kept HB3 ASP- 83 - HN ASP- 54 8.333% * 12.7817% (0.58 1.0 1.73 1.95) = 12.782% kept HB3 ASP- 54 - HN LEU 71 8.333% * 2.3150% (0.45 1.0 0.41 3.53) = 2.315% kept HB3 ASP- 83 - HN LEU 71 8.333% * 0.8960% (0.80 1.0 0.09 0.02) = 0.896% QB ASP- 15 - HN LEU 71 8.333% * 0.8085% (0.26 1.0 0.25 0.02) = 0.808% HB3 ASP- 90 - HN LEU 71 8.333% * 0.1502% (0.60 1.0 0.02 0.02) = 0.150% HB3 ASP- 90 - HN ASP- 54 8.333% * 0.1100% (0.44 1.0 0.02 0.02) = 0.110% QB ASP- 15 - HN ASP- 54 8.333% * 0.0473% (0.19 1.0 0.02 0.02) = 0.047% HB3 ASP- 83 - HN GLU- 8 8.333% * 0.0452% (0.18 1.0 0.02 0.02) = 0.045% HB3 ASP- 90 - HN GLU- 8 8.333% * 0.0337% (0.13 1.0 0.02 0.02) = 0.034% HB3 ASP- 54 - HN GLU- 8 8.333% * 0.0254% (0.10 1.0 0.02 0.02) = 0.025% QB ASP- 15 - HN GLU- 8 8.333% * 0.0145% (0.06 1.0 0.02 0.02) = 0.014% Peak 579 (0.83, 8.09, 120.34 ppm): 30 chemical-shift based assignments, quality = 0.707, support = 4.32, residual support = 66.7: HG LEU 71 - HN LEU 71 3.333% * 50.0515% (0.91 6.65 130.53) = 50.051% kept HG LEU 71 - HN ASP- 54 3.333% * 18.2057% (0.67 3.30 3.53) = 18.206% kept QD1 LEU 68 - HN LEU 71 3.333% * 4.8598% (0.38 1.56 5.21) = 4.860% kept QG2 ILE 79 - HN LEU 71 3.333% * 4.6970% (0.91 0.62 0.29) = 4.697% kept QG2 VAL 84 - HN ASP- 54 3.333% * 4.4318% (0.66 0.81 0.02) = 4.432% kept QG1 VAL 84 - HN ASP- 54 3.333% * 3.5139% (0.52 0.83 0.02) = 3.514% kept QG2 ILE 9 - HN GLU- 8 3.333% * 3.4426% (0.17 2.52 4.68) = 3.443% kept QG2 ILE 79 - HN GLU- 8 3.333% * 3.3176% (0.20 1.96 5.25) = 3.318% kept QD1 ILE 9 - HN GLU- 8 3.333% * 2.5624% (0.14 2.19 4.68) = 2.562% kept QD2 LEU 37 - HN LEU 71 3.333% * 1.1978% (0.31 0.46 0.02) = 1.198% kept QG2 ILE 9 - HN LEU 71 3.333% * 0.9376% (0.74 0.15 0.18) = 0.938% QD1 ILE 9 - HN LEU 71 3.333% * 0.8043% (0.63 0.15 0.18) = 0.804% HG LEU 71 - HN GLU- 8 3.333% * 0.6416% (0.20 0.38 0.02) = 0.642% QD2 LEU 61 - HN GLU- 8 3.333% * 0.1649% (0.08 0.26 0.02) = 0.165% QG2 VAL 84 - HN LEU 71 3.333% * 0.1488% (0.90 0.02 0.02) = 0.149% QD1 LEU 68 - HN GLU- 8 3.333% * 0.1294% (0.08 0.18 0.02) = 0.129% QG2 VAL 39 - HN LEU 71 3.333% * 0.1268% (0.77 0.02 7.59) = 0.127% QG1 VAL 84 - HN LEU 71 3.333% * 0.1160% (0.70 0.02 0.02) = 0.116% QG2 ILE 79 - HN ASP- 54 3.333% * 0.1102% (0.67 0.02 0.02) = 0.110% QG2 VAL 39 - HN ASP- 54 3.333% * 0.0929% (0.56 0.02 0.02) = 0.093% QG2 ILE 9 - HN ASP- 54 3.333% * 0.0891% (0.54 0.02 0.02) = 0.089% QD1 ILE 9 - HN ASP- 54 3.333% * 0.0764% (0.46 0.02 0.02) = 0.076% QD2 LEU 61 - HN LEU 71 3.333% * 0.0570% (0.35 0.02 1.95) = 0.057% QD1 LEU 68 - HN ASP- 54 3.333% * 0.0457% (0.28 0.02 0.02) = 0.046% QD2 LEU 61 - HN ASP- 54 3.333% * 0.0417% (0.25 0.02 0.02) = 0.042% QD2 LEU 37 - HN ASP- 54 3.333% * 0.0379% (0.23 0.02 0.02) = 0.038% QG2 VAL 84 - HN GLU- 8 3.333% * 0.0334% (0.20 0.02 0.02) = 0.033% QG2 VAL 39 - HN GLU- 8 3.333% * 0.0285% (0.17 0.02 0.02) = 0.028% QG1 VAL 84 - HN GLU- 8 3.333% * 0.0261% (0.16 0.02 0.02) = 0.026% QD2 LEU 37 - HN GLU- 8 3.333% * 0.0116% (0.07 0.02 0.02) = 0.012% Peak 580 (1.58, 8.09, 120.34 ppm): 33 chemical-shift based assignments, quality = 0.721, support = 1.6, residual support = 4.72: HG2 ARG+ 47 - HN LEU 71 3.030% * 20.0001% (0.92 2.16 15.99) = 20.000% kept QG2 THR 10 - HN LEU 71 3.030% * 19.4076% (0.72 2.67 6.52) = 19.408% kept QD LYS+ 58 - HN LEU 71 3.030% * 12.9703% (0.92 1.40 0.12) = 12.970% kept HB2 LEU 57 - HN LEU 71 3.030% * 11.6887% (0.89 1.31 0.14) = 11.689% kept QD LYS+ 69 - HN LEU 71 3.030% * 6.7704% (0.38 1.77 2.86) = 6.770% kept HB3 LYS+ 58 - HN LEU 71 3.030% * 6.6473% (0.71 0.92 0.12) = 6.647% kept QG2 THR 10 - HN ASP- 54 3.030% * 3.8353% (0.53 0.72 0.02) = 3.835% kept HB3 GLN 49 - HN LEU 71 3.030% * 3.5468% (0.56 0.63 0.02) = 3.547% kept HB3 GLN 49 - HN ASP- 54 3.030% * 3.0355% (0.41 0.74 0.02) = 3.035% kept HB2 LEU 57 - HN ASP- 54 3.030% * 2.6894% (0.65 0.41 0.02) = 2.689% kept HG3 LYS+ 34 - HN LEU 71 3.030% * 2.6407% (0.85 0.31 0.02) = 2.641% kept QG2 THR 10 - HN GLU- 8 3.030% * 2.5867% (0.16 1.58 0.79) = 2.587% kept QD LYS+ 69 - HN ASP- 54 3.030% * 1.3286% (0.28 0.48 0.02) = 1.329% kept HB2 LEU 57 - HN GLU- 8 3.030% * 0.9150% (0.20 0.45 0.02) = 0.915% QD LYS+ 58 - HN GLU- 8 3.030% * 0.6021% (0.21 0.29 0.02) = 0.602% QB ARG+ 115 - HN LEU 71 3.030% * 0.1840% (0.91 0.02 0.02) = 0.184% HG2 ARG+ 47 - HN ASP- 54 3.030% * 0.1360% (0.67 0.02 0.02) = 0.136% QD LYS+ 58 - HN ASP- 54 3.030% * 0.1357% (0.67 0.02 0.02) = 0.136% QB ARG+ 115 - HN ASP- 54 3.030% * 0.1348% (0.67 0.02 0.02) = 0.135% HG3 LYS+ 34 - HN ASP- 54 3.030% * 0.1255% (0.62 0.02 0.02) = 0.126% HB3 LYS+ 58 - HN ASP- 54 3.030% * 0.1056% (0.52 0.02 0.02) = 0.106% QD LYS+ 66 - HN LEU 71 3.030% * 0.1051% (0.52 0.02 15.07) = 0.105% QD LYS+ 66 - HN ASP- 54 3.030% * 0.0770% (0.38 0.02 0.02) = 0.077% HB3 LEU 37 - HN LEU 71 3.030% * 0.0573% (0.28 0.02 0.02) = 0.057% HB3 LEU 37 - HN ASP- 54 3.030% * 0.0420% (0.21 0.02 0.02) = 0.042% HG2 ARG+ 47 - HN GLU- 8 3.030% * 0.0417% (0.21 0.02 0.02) = 0.042% QB ARG+ 115 - HN GLU- 8 3.030% * 0.0413% (0.20 0.02 0.02) = 0.041% HG3 LYS+ 34 - HN GLU- 8 3.030% * 0.0385% (0.19 0.02 0.02) = 0.038% HB3 LYS+ 58 - HN GLU- 8 3.030% * 0.0324% (0.16 0.02 0.02) = 0.032% HB3 GLN 49 - HN GLU- 8 3.030% * 0.0253% (0.13 0.02 0.02) = 0.025% QD LYS+ 66 - HN GLU- 8 3.030% * 0.0236% (0.12 0.02 0.02) = 0.024% QD LYS+ 69 - HN GLU- 8 3.030% * 0.0171% (0.08 0.02 0.02) = 0.017% HB3 LEU 37 - HN GLU- 8 3.030% * 0.0129% (0.06 0.02 0.02) = 0.013% Peak 581 (2.91, 8.09, 120.34 ppm): 30 chemical-shift based assignments, quality = 0.648, support = 3.26, residual support = 22.0: O HB2 ASP- 54 - HN ASP- 54 3.333% * 53.8571% (0.52 10.0 2.68 24.94) = 53.857% kept HB2 ASP- 70 - HN LEU 71 3.333% * 27.8701% (0.89 1.0 6.00 29.24) = 27.870% kept HB2 ASP- 70 - HN ASP- 54 3.333% * 5.3295% (0.65 1.0 1.57 3.46) = 5.329% kept HB3 PHE 16 - HN LEU 71 3.333% * 2.9602% (0.83 1.0 0.69 0.88) = 2.960% kept HE3 LYS+ 33 - HN LEU 71 3.333% * 2.4686% (0.67 1.0 0.71 2.87) = 2.469% kept HB2 ASP- 30 - HN LEU 71 3.333% * 2.3774% (0.89 1.0 0.51 1.61) = 2.377% kept HB2 ASP- 63 - HN LEU 71 3.333% * 1.6345% (0.89 1.0 0.35 5.02) = 1.635% kept HD3 ARG+ 74 - HN LEU 71 3.333% * 1.3001% (0.90 1.0 0.28 0.02) = 1.300% kept HB2 ASP- 54 - HN LEU 71 3.333% * 0.8763% (0.70 1.0 0.24 3.53) = 0.876% HB2 ASP- 30 - HN ASP- 54 3.333% * 0.8276% (0.65 1.0 0.24 0.02) = 0.828% HD3 ARG+ 74 - HN ASP- 54 3.333% * 0.0691% (0.66 1.0 0.02 0.02) = 0.069% HB2 ASP- 63 - HN ASP- 54 3.333% * 0.0680% (0.65 1.0 0.02 0.02) = 0.068% HB3 PHE 16 - HN ASP- 54 3.333% * 0.0632% (0.60 1.0 0.02 0.15) = 0.063% HE3 LYS+ 33 - HN ASP- 54 3.333% * 0.0512% (0.49 1.0 0.02 0.02) = 0.051% HD3 ARG+ 74 - HN GLU- 8 3.333% * 0.0212% (0.20 1.0 0.02 0.02) = 0.021% HB2 ASP- 70 - HN GLU- 8 3.333% * 0.0209% (0.20 1.0 0.02 0.02) = 0.021% HB2 ASP- 63 - HN GLU- 8 3.333% * 0.0209% (0.20 1.0 0.02 0.02) = 0.021% HB2 ASP- 30 - HN GLU- 8 3.333% * 0.0209% (0.20 1.0 0.02 0.02) = 0.021% HB3 PHE 16 - HN GLU- 8 3.333% * 0.0194% (0.19 1.0 0.02 0.02) = 0.019% HE2 LYS+ 33 - HN LEU 71 3.333% * 0.0190% (0.18 1.0 0.02 2.87) = 0.019% HE3 LYS+ 58 - HN LEU 71 3.333% * 0.0190% (0.18 1.0 0.02 0.12) = 0.019% HD3 LYS+ 33 - HN LEU 71 3.333% * 0.0190% (0.18 1.0 0.02 2.87) = 0.019% HB2 ASP- 54 - HN GLU- 8 3.333% * 0.0165% (0.16 1.0 0.02 0.02) = 0.017% HE3 LYS+ 33 - HN GLU- 8 3.333% * 0.0157% (0.15 1.0 0.02 0.02) = 0.016% HE2 LYS+ 33 - HN ASP- 54 3.333% * 0.0139% (0.13 1.0 0.02 0.02) = 0.014% HE3 LYS+ 58 - HN ASP- 54 3.333% * 0.0139% (0.13 1.0 0.02 0.02) = 0.014% HD3 LYS+ 33 - HN ASP- 54 3.333% * 0.0139% (0.13 1.0 0.02 0.02) = 0.014% HD3 LYS+ 33 - HN GLU- 8 3.333% * 0.0043% (0.04 1.0 0.02 0.02) = 0.004% HE2 LYS+ 33 - HN GLU- 8 3.333% * 0.0043% (0.04 1.0 0.02 0.02) = 0.004% HE3 LYS+ 58 - HN GLU- 8 3.333% * 0.0043% (0.04 1.0 0.02 0.02) = 0.004% Peak 582 (3.73, 8.09, 120.34 ppm): 6 chemical-shift based assignments, quality = 0.104, support = 3.94, residual support = 19.6: O HA2 GLY 53 - HN ASP- 54 16.667% * 95.2890% (0.10 10.0 4.12 20.54) = 95.289% kept HA2 GLY 53 - HN LEU 71 16.667% * 3.4209% (0.14 1.0 0.53 1.69) = 3.421% kept HA2 GLY 40 - HN LEU 71 16.667% * 0.6442% (0.70 1.0 0.02 0.29) = 0.644% HA2 GLY 40 - HN ASP- 54 16.667% * 0.4720% (0.52 1.0 0.02 0.02) = 0.472% HA2 GLY 40 - HN GLU- 8 16.667% * 0.1447% (0.16 1.0 0.02 0.02) = 0.145% HA2 GLY 53 - HN GLU- 8 16.667% * 0.0292% (0.03 1.0 0.02 0.02) = 0.029% Peak 583 (0.64, 8.09, 120.34 ppm): 9 chemical-shift based assignments, quality = 0.547, support = 0.557, residual support = 0.349: QB ALA 24 - HN LEU 71 11.111% * 61.5809% (0.67 0.75 0.30) = 61.581% kept QD1 ILE 48 - HN LEU 71 11.111% * 13.7077% (0.48 0.23 0.73) = 13.708% kept QD1 LEU 31 - HN LEU 71 11.111% * 8.5451% (0.35 0.20 0.70) = 8.545% kept QD1 ILE 48 - HN ASP- 54 11.111% * 8.2799% (0.35 0.19 0.02) = 8.280% kept QD1 LEU 31 - HN GLU- 8 11.111% * 5.4254% (0.08 0.57 0.02) = 5.425% kept QB ALA 24 - HN ASP- 54 11.111% * 1.2031% (0.49 0.02 0.02) = 1.203% kept QD1 LEU 31 - HN ASP- 54 11.111% * 0.6218% (0.25 0.02 0.02) = 0.622% QB ALA 24 - HN GLU- 8 11.111% * 0.3689% (0.15 0.02 0.02) = 0.369% QD1 ILE 48 - HN GLU- 8 11.111% * 0.2673% (0.11 0.02 0.02) = 0.267% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 584 (8.09, 8.09, 120.34 ppm): 3 diagonal assignments: HN LEU 71 - HN LEU 71 (0.91) kept HN ASP- 54 - HN ASP- 54 (0.49) kept HN GLU- 8 - HN GLU- 8 (0.05) kept Peak 586 (3.21, 7.95, 120.51 ppm): 1 chemical-shift based assignment, quality = 0.162, support = 1.0, residual support = 7.0: O QB TRP 117 - HN TRP 117 100.000% *100.0000% (0.16 10.0 1.00 7.00) = 100.000% kept Peak 587 (4.25, 7.95, 120.51 ppm): 9 chemical-shift based assignments, quality = 0.0488, support = 0.97, residual support = 0.941: O HA ALA 116 - HN TRP 117 11.111% * 97.0102% (0.05 10.0 1.00 0.97) = 97.010% kept HA GLU- 94 - HN TRP 117 11.111% * 0.6162% (0.16 1.0 0.02 0.02) = 0.616% HA MET 26 - HN TRP 117 11.111% * 0.6162% (0.16 1.0 0.02 0.02) = 0.616% HA LEU 71 - HN TRP 117 11.111% * 0.5638% (0.15 1.0 0.02 0.02) = 0.564% HA GLU- 101 - HN TRP 117 11.111% * 0.4565% (0.12 1.0 0.02 0.02) = 0.456% HA GLU- 3 - HN TRP 117 11.111% * 0.2584% (0.07 1.0 0.02 0.02) = 0.258% HA LEU 35 - HN TRP 117 11.111% * 0.2144% (0.06 1.0 0.02 0.02) = 0.214% HB THR 62 - HN TRP 117 11.111% * 0.1400% (0.04 1.0 0.02 0.02) = 0.140% HB THR 85 - HN TRP 117 11.111% * 0.1244% (0.03 1.0 0.02 0.02) = 0.124% Not enough quality. Peak unassigned. Peak 588 (7.23, 7.95, 120.51 ppm): 1 chemical-shift based assignment, quality = 0.0923, support = 0.02, residual support = 0.02: HN MET 46 - HN TRP 117 100.000% *100.0000% (0.09 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 589 (4.66, 7.95, 120.51 ppm): 7 chemical-shift based assignments, quality = 0.115, support = 0.02, residual support = 0.02: HA LEU 61 - HN TRP 117 14.286% * 22.6045% (0.15 0.02 0.02) = 22.605% kept HA SER 67 - HN TRP 117 14.286% * 22.6045% (0.15 0.02 0.02) = 22.605% kept HA ARG+ 47 - HN TRP 117 14.286% * 17.7814% (0.12 0.02 0.02) = 17.781% kept HA MET 18 - HN TRP 117 14.286% * 14.8522% (0.10 0.02 0.02) = 14.852% kept HA PRO 17 - HN TRP 117 14.286% * 8.3528% (0.06 0.02 0.02) = 8.353% kept HA SER 27 - HN TRP 117 14.286% * 8.3528% (0.06 0.02 0.02) = 8.353% kept HA ASP- 15 - HN TRP 117 14.286% * 5.4517% (0.04 0.02 0.02) = 5.452% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 590 (7.95, 7.95, 120.51 ppm): 1 diagonal assignment: HN TRP 117 - HN TRP 117 (0.15) kept Peak 591 (1.50, 7.55, 120.06 ppm): 8 chemical-shift based assignments, quality = 0.459, support = 6.22, residual support = 65.1: O HB2 LYS+ 21 - HN LYS+ 21 12.500% * 56.6305% (0.43 10.0 8.00 95.07) = 56.630% kept QG2 THR 10 - HN LYS+ 21 12.500% * 15.1903% (0.72 1.0 3.17 1.30) = 15.190% kept QD LYS+ 21 - HN LYS+ 21 12.500% * 11.5668% (0.21 1.0 8.32 95.07) = 11.567% kept HG12 ILE 9 - HN LYS+ 21 12.500% * 7.3771% (0.70 1.0 1.60 0.31) = 7.377% kept QD LYS+ 32 - HN LYS+ 21 12.500% * 4.1214% (0.37 1.0 1.69 0.87) = 4.121% kept HB3 LYS+ 58 - HN LYS+ 21 12.500% * 2.8063% (0.24 1.0 1.78 0.19) = 2.806% kept HB3 ARG+ 47 - HN LYS+ 21 12.500% * 1.4256% (0.75 1.0 0.29 0.20) = 1.426% kept QG LYS+ 33 - HN LYS+ 21 12.500% * 0.8820% (0.75 1.0 0.18 0.02) = 0.882% Peak 592 (4.52, 7.55, 120.06 ppm): 12 chemical-shift based assignments, quality = 0.533, support = 8.25, residual support = 89.8: O HA LYS+ 20 - HN LYS+ 21 8.333% * 80.6480% (0.52 10.0 9.91 111.29) = 80.648% kept HA PRO 23 - HN LYS+ 21 8.333% * 10.5644% (0.70 1.0 1.95 0.12) = 10.564% kept HA ASP- 93 - HN LYS+ 21 8.333% * 3.6523% (0.55 1.0 0.86 0.02) = 3.652% kept HB THR 11 - HN LYS+ 21 8.333% * 2.6168% (0.65 1.0 0.51 0.02) = 2.617% kept HA MET 96 - HN LYS+ 21 8.333% * 1.2090% (0.46 1.0 0.34 0.02) = 1.209% kept HA THR 14 - HN LYS+ 21 8.333% * 0.7730% (0.31 1.0 0.32 0.02) = 0.773% HA PHE 91 - HN LYS+ 21 8.333% * 0.3430% (0.46 1.0 0.10 0.02) = 0.343% HA SER 45 - HN LYS+ 21 8.333% * 0.0760% (0.49 1.0 0.02 0.02) = 0.076% HA THR 41 - HN LYS+ 21 8.333% * 0.0441% (0.28 1.0 0.02 0.02) = 0.044% HA ASP- 90 - HN LYS+ 21 8.333% * 0.0293% (0.19 1.0 0.02 0.02) = 0.029% HA TYR 100 - HN LYS+ 21 8.333% * 0.0261% (0.17 1.0 0.02 4.52) = 0.026% HA THR 62 - HN LYS+ 21 8.333% * 0.0181% (0.12 1.0 0.02 0.02) = 0.018% Peak 593 (1.31, 7.55, 120.06 ppm): 10 chemical-shift based assignments, quality = 0.633, support = 7.46, residual support = 87.2: O HB3 LYS+ 21 - HN LYS+ 21 10.000% * 59.5952% (0.74 10.0 7.91 95.07) = 59.595% kept HG2 LYS+ 20 - HN LYS+ 21 10.000% * 19.5329% (0.55 1.0 8.85 111.29) = 19.533% kept QG LYS+ 21 - HN LYS+ 21 10.000% * 8.5974% (0.26 1.0 8.29 95.07) = 8.597% kept QG2 THR 10 - HN LYS+ 21 10.000% * 8.1420% (0.64 1.0 3.17 1.30) = 8.142% kept HG12 ILE 48 - HN LYS+ 21 10.000% * 2.0131% (0.52 1.0 0.96 22.74) = 2.013% kept HB3 LEU 31 - HN LYS+ 21 10.000% * 1.1822% (0.17 1.0 1.75 4.23) = 1.182% kept QG LYS+ 92 - HN LYS+ 21 10.000% * 0.8604% (0.49 1.0 0.44 0.24) = 0.860% HG3 LYS+ 58 - HN LYS+ 21 10.000% * 0.0393% (0.49 1.0 0.02 0.19) = 0.039% QG LYS+ 120 - HN LYS+ 21 10.000% * 0.0188% (0.23 1.0 0.02 0.02) = 0.019% HB3 LEU 35 - HN LYS+ 21 10.000% * 0.0188% (0.23 1.0 0.02 0.02) = 0.019% Peak 594 (1.12, 7.55, 120.06 ppm): 9 chemical-shift based assignments, quality = 0.619, support = 8.68, residual support = 85.7: HB3 LYS+ 20 - HN LYS+ 21 11.111% * 54.1904% (0.75 11.26 111.29) = 54.190% kept HG3 LYS+ 20 - HN LYS+ 21 11.111% * 22.7349% (0.37 9.62 111.29) = 22.735% kept HB3 LEU 68 - HN LYS+ 21 11.111% * 7.2232% (0.70 1.61 0.41) = 7.223% kept HG3 ARG+ 78 - HN LYS+ 21 11.111% * 5.8586% (0.70 1.31 0.02) = 5.859% kept QG2 THR 10 - HN LYS+ 21 11.111% * 5.1572% (0.25 3.17 1.30) = 5.157% kept QG2 THR 2 - HN LYS+ 21 11.111% * 2.3406% (0.75 0.49 0.02) = 2.341% kept HG3 LYS+ 32 - HN LYS+ 21 11.111% * 1.3795% (0.15 1.44 0.87) = 1.379% kept QG2 THR 14 - HN LYS+ 21 11.111% * 1.0792% (0.74 0.23 0.02) = 1.079% kept QG2 THR 11 - HN LYS+ 21 11.111% * 0.0365% (0.28 0.02 0.02) = 0.036% Peak 595 (7.55, 7.55, 120.06 ppm): 1 diagonal assignment: HN LYS+ 21 - HN LYS+ 21 (0.58) kept Peak 596 (5.38, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.646, support = 8.35, residual support = 93.3: O HA LYS+ 21 - HN LYS+ 21 50.000% * 98.1134% (0.65 10.0 8.49 95.07) = 98.113% kept HA TYR 5 - HN LYS+ 21 50.000% * 1.8866% (0.26 1.0 0.98 1.81) = 1.887% kept Peak 597 (1.78, 7.55, 120.06 ppm): 9 chemical-shift based assignments, quality = 0.664, support = 7.57, residual support = 92.2: HD2 LYS+ 20 - HN LYS+ 21 11.111% * 82.7379% (0.75 8.66 111.29) = 82.738% kept HB3 LYS+ 58 - HN LYS+ 21 11.111% * 8.4248% (0.37 1.78 0.19) = 8.425% kept QG2 THR 10 - HN LYS+ 21 11.111% * 7.9443% (0.20 3.17 1.30) = 7.944% kept QB ARG+ 78 - HN LYS+ 21 11.111% * 0.2354% (0.21 0.09 0.02) = 0.235% HB3 LYS+ 66 - HN LYS+ 21 11.111% * 0.1890% (0.74 0.02 0.02) = 0.189% HB2 LEU 61 - HN LYS+ 21 11.111% * 0.1890% (0.74 0.02 0.02) = 0.189% QB GLU- 3 - HN LYS+ 21 11.111% * 0.1544% (0.60 0.02 0.02) = 0.154% QD1 LEU 71 - HN LYS+ 21 11.111% * 0.0658% (0.26 0.02 0.02) = 0.066% QB LYS+ 109 - HN LYS+ 21 11.111% * 0.0595% (0.23 0.02 0.02) = 0.059% Peak 598 (8.73, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.642, support = 10.4, residual support = 101.8: T HN LYS+ 20 - HN LYS+ 21 50.000% * 91.3929% (0.65 10.00 11.15 111.29) = 91.393% kept HN LYS+ 32 - HN LYS+ 21 50.000% * 8.6071% (0.52 1.00 2.38 0.87) = 8.607% kept Peak 599 (8.53, 7.55, 120.06 ppm): 1 chemical-shift based assignment, quality = 0.727, support = 9.15, residual support = 69.9: T HN TYR 22 - HN LYS+ 21 100.000% *100.0000% (0.73 10.00 9.15 69.94) = 100.000% kept Peak 600 (2.88, 7.55, 120.06 ppm): 4 chemical-shift based assignments, quality = 0.677, support = 2.97, residual support = 5.75: HB3 TYR 100 - HN LYS+ 21 25.000% * 53.5953% (0.73 3.20 4.52) = 53.595% kept HB2 ASP- 83 - HN LYS+ 21 25.000% * 43.0795% (0.65 2.86 7.73) = 43.080% kept HE3 LYS+ 33 - HN LYS+ 21 25.000% * 3.2479% (0.19 0.75 0.02) = 3.248% kept HB2 ASP- 54 - HN LYS+ 21 25.000% * 0.0773% (0.17 0.02 0.02) = 0.077% Peak 602 (4.94, 7.55, 120.06 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 6.54, residual support = 14.3: HA GLU- 19 - HN LYS+ 21 33.333% * 56.0526% (0.70 7.93 11.30) = 56.053% kept HA ILE 48 - HN LYS+ 21 33.333% * 27.1544% (0.60 4.43 22.74) = 27.154% kept HA ASP- 6 - HN LYS+ 21 33.333% * 16.7930% (0.31 5.34 10.62) = 16.793% kept Peak 604 (8.90, 7.55, 120.06 ppm): 2 chemical-shift based assignments, quality = 0.498, support = 5.54, residual support = 11.8: HN LEU 7 - HN LYS+ 21 50.000% * 70.9717% (0.40 7.17 16.25) = 70.972% kept HN VAL 43 - HN LYS+ 21 50.000% * 29.0283% (0.75 1.56 1.02) = 29.028% kept Peak 605 (2.00, 7.55, 120.06 ppm): 13 chemical-shift based assignments, quality = 0.667, support = 2.56, residual support = 5.86: HB2 GLU- 19 - HN LYS+ 21 7.692% * 51.0246% (0.71 3.89 11.30) = 51.025% kept HB ILE 9 - HN LYS+ 21 7.692% * 21.9283% (0.75 1.59 0.31) = 21.928% kept HB3 LYS+ 34 - HN LYS+ 21 7.692% * 13.6041% (0.70 1.06 0.14) = 13.604% kept QB MET 18 - HN LYS+ 21 7.692% * 4.0439% (0.17 1.31 0.15) = 4.044% kept HG3 MET 46 - HN LYS+ 21 7.692% * 2.7290% (0.65 0.23 0.02) = 2.729% kept QB LYS+ 99 - HN LYS+ 21 7.692% * 2.0038% (0.26 0.42 0.02) = 2.004% kept HG3 GLU- 60 - HN LYS+ 21 7.692% * 1.9752% (0.52 0.21 0.02) = 1.975% kept HB ILE 79 - HN LYS+ 21 7.692% * 1.9446% (0.26 0.41 0.02) = 1.945% kept QG MET 102 - HN LYS+ 21 7.692% * 0.2769% (0.75 0.02 0.02) = 0.277% HB3 MET 26 - HN LYS+ 21 7.692% * 0.2407% (0.65 0.02 0.02) = 0.241% HG2 PRO 17 - HN LYS+ 21 7.692% * 0.1141% (0.31 0.02 0.02) = 0.114% HB VAL 114 - HN LYS+ 21 7.692% * 0.0772% (0.21 0.02 0.02) = 0.077% HB VAL 97 - HN LYS+ 21 7.692% * 0.0376% (0.10 0.02 0.02) = 0.038% Peak 606 (1.87, 8.49, 119.92 ppm): 10 chemical-shift based assignments, quality = 0.956, support = 4.94, residual support = 54.0: O QB GLU- 60 - HN GLU- 60 10.000% * 81.3444% (0.98 10.0 5.11 65.98) = 81.344% kept HB2 LYS+ 58 - HN GLU- 60 10.000% * 16.7863% (0.88 1.0 4.60 2.03) = 16.786% kept HB VAL 82 - HN GLU- 60 10.000% * 1.4897% (0.52 1.0 0.70 0.02) = 1.490% kept HB2 LYS+ 69 - HN GLU- 60 10.000% * 0.0812% (0.98 1.0 0.02 0.02) = 0.081% QB GLU- 98 - HN GLU- 60 10.000% * 0.0679% (0.82 1.0 0.02 0.02) = 0.068% HB VAL 39 - HN GLU- 60 10.000% * 0.0559% (0.68 1.0 0.02 0.02) = 0.056% QB GLU- 89 - HN GLU- 60 10.000% * 0.0493% (0.60 1.0 0.02 0.02) = 0.049% HG3 PRO 17 - HN GLU- 60 10.000% * 0.0461% (0.56 1.0 0.02 0.02) = 0.046% QB LYS+ 32 - HN GLU- 60 10.000% * 0.0428% (0.52 1.0 0.02 0.02) = 0.043% QB GLU- 101 - HN GLU- 60 10.000% * 0.0365% (0.44 1.0 0.02 0.02) = 0.036% Peak 607 (3.68, 8.49, 119.92 ppm): 2 chemical-shift based assignments, quality = 0.964, support = 3.82, residual support = 22.3: O HA2 GLY 59 - HN GLU- 60 50.000% * 99.9116% (0.96 10.0 3.82 22.30) = 99.912% kept HA VAL 43 - HN GLU- 60 50.000% * 0.0884% (0.85 1.0 0.02 0.02) = 0.088% Peak 608 (4.41, 8.49, 119.92 ppm): 9 chemical-shift based assignments, quality = 0.957, support = 3.76, residual support = 21.3: O HA1 GLY 59 - HN GLU- 60 11.111% * 95.4660% (0.98 10.0 3.84 22.30) = 95.466% kept HA LYS+ 58 - HN GLU- 60 11.111% * 2.5538% (0.15 1.0 3.46 2.03) = 2.554% kept HA GLN 56 - HN GLU- 60 11.111% * 1.6234% (0.98 1.0 0.34 0.02) = 1.623% kept HB THR 42 - HN GLU- 60 11.111% * 0.0858% (0.88 1.0 0.02 0.02) = 0.086% HA SER 113 - HN GLU- 60 11.111% * 0.0731% (0.75 1.0 0.02 0.02) = 0.073% HA SER 103 - HN GLU- 60 11.111% * 0.0619% (0.64 1.0 0.02 0.02) = 0.062% HA TYR 107 - HN GLU- 60 11.111% * 0.0580% (0.60 1.0 0.02 0.02) = 0.058% HA ASP- 70 - HN GLU- 60 11.111% * 0.0542% (0.56 1.0 0.02 0.02) = 0.054% HA ARG+ 110 - HN GLU- 60 11.111% * 0.0239% (0.25 1.0 0.02 0.02) = 0.024% Peak 609 (8.49, 8.49, 119.92 ppm): 1 diagonal assignment: HN GLU- 60 - HN GLU- 60 (0.95) kept Peak 610 (4.88, 8.49, 119.92 ppm): 4 chemical-shift based assignments, quality = 0.675, support = 4.75, residual support = 65.9: O HA GLU- 60 - HN GLU- 60 25.000% * 99.8490% (0.68 10.0 4.76 65.98) = 99.849% kept HA ASP- 83 - HN GLU- 60 25.000% * 0.0882% (0.60 1.0 0.02 0.02) = 0.088% HA ASP- 54 - HN GLU- 60 25.000% * 0.0404% (0.27 1.0 0.02 0.02) = 0.040% HA ILE 79 - HN GLU- 60 25.000% * 0.0224% (0.15 1.0 0.02 0.02) = 0.022% Peak 611 (2.03, 8.49, 119.92 ppm): 13 chemical-shift based assignments, quality = 0.756, support = 4.17, residual support = 58.4: HG3 GLU- 60 - HN GLU- 60 7.692% * 88.3815% (0.79 4.68 65.98) = 88.381% kept HG3 GLN 49 - HN GLU- 60 7.692% * 6.6896% (0.64 0.44 0.98) = 6.690% kept QB MET 18 - HN GLU- 60 7.692% * 1.7738% (0.96 0.08 0.02) = 1.774% kept QB LYS+ 99 - HN GLU- 60 7.692% * 0.4708% (0.98 0.02 0.02) = 0.471% HB ILE 79 - HN GLU- 60 7.692% * 0.4708% (0.98 0.02 0.02) = 0.471% HB VAL 114 - HN GLU- 60 7.692% * 0.4708% (0.98 0.02 0.02) = 0.471% HB VAL 97 - HN GLU- 60 7.692% * 0.4232% (0.88 0.02 0.02) = 0.423% QG MET 96 - HN GLU- 60 7.692% * 0.3941% (0.82 0.02 0.02) = 0.394% HG3 MET 46 - HN GLU- 60 7.692% * 0.2862% (0.60 0.02 0.02) = 0.286% HB3 LYS+ 34 - HN GLU- 60 7.692% * 0.2483% (0.52 0.02 0.02) = 0.248% HB ILE 9 - HN GLU- 60 7.692% * 0.1771% (0.37 0.02 0.52) = 0.177% QG MET 102 - HN GLU- 60 7.692% * 0.1312% (0.27 0.02 0.02) = 0.131% HB2 GLU- 19 - HN GLU- 60 7.692% * 0.0826% (0.17 0.02 0.02) = 0.083% Peak 612 (2.34, 8.49, 119.92 ppm): 1 chemical-shift based assignment, quality = 0.95, support = 4.84, residual support = 66.0: HG2 GLU- 60 - HN GLU- 60 100.000% *100.0000% (0.95 4.84 65.98) = 100.000% kept Peak 614 (6.89, 8.49, 119.92 ppm): 3 chemical-shift based assignments, quality = 0.93, support = 3.79, residual support = 22.3: T HN GLY 59 - HN GLU- 60 33.333% * 99.9527% (0.93 10.00 3.79 22.30) = 99.953% kept HD22 ASN 88 - HN GLU- 60 33.333% * 0.0263% (0.25 1.00 0.02 0.37) = 0.026% HE22 GLN 56 - HN GLU- 60 33.333% * 0.0209% (0.19 1.00 0.02 0.02) = 0.021% Peak 615 (0.79, 8.49, 119.92 ppm): 3 chemical-shift based assignments, quality = 0.517, support = 1.75, residual support = 11.5: QD2 LEU 61 - HN GLU- 60 33.333% * 55.2657% (0.22 2.75 20.65) = 55.266% kept QD2 LEU 28 - HN GLU- 60 33.333% * 43.0259% (0.88 0.53 0.14) = 43.026% kept QD2 LEU 7 - HN GLU- 60 33.333% * 1.7083% (0.93 0.02 0.02) = 1.708% kept Peak 616 (1.03, 8.49, 119.92 ppm): 7 chemical-shift based assignments, quality = 0.483, support = 1.96, residual support = 4.38: QG2 THR 62 - HN GLU- 60 14.286% * 52.5085% (0.68 2.45 6.98) = 52.509% kept QG2 THR 106 - HN GLU- 60 14.286% * 17.3445% (0.40 1.35 1.31) = 17.344% kept QG2 THR 10 - HN GLU- 60 14.286% * 10.8905% (0.15 2.24 1.79) = 10.890% kept QG1 VAL 38 - HN GLU- 60 14.286% * 8.5001% (0.25 1.09 0.50) = 8.500% kept HB3 LEU 50 - HN GLU- 60 14.286% * 7.7015% (0.19 1.25 3.25) = 7.701% kept QG1 VAL 43 - HN GLU- 60 14.286% * 1.6818% (0.17 0.31 0.02) = 1.682% kept QD2 LEU 71 - HN GLU- 60 14.286% * 1.3731% (0.19 0.22 0.02) = 1.373% kept Peak 617 (0.13, 8.49, 119.92 ppm): 1 chemical-shift based assignment, quality = 0.908, support = 4.76, residual support = 8.25: QD2 LEU 57 - HN GLU- 60 100.000% *100.0000% (0.91 4.76 8.25) = 100.000% kept Peak 618 (1.58, 8.49, 119.92 ppm): 11 chemical-shift based assignments, quality = 0.852, support = 2.33, residual support = 3.66: HB2 LEU 57 - HN GLU- 60 9.091% * 27.4976% (0.91 2.51 8.25) = 27.498% kept QD LYS+ 58 - HN GLU- 60 9.091% * 26.8772% (0.98 2.27 2.03) = 26.877% kept HB3 LYS+ 58 - HN GLU- 60 9.091% * 22.4367% (0.75 2.47 2.03) = 22.437% kept QG2 THR 10 - HN GLU- 60 9.091% * 21.0259% (0.78 2.24 1.79) = 21.026% kept HB3 GLN 49 - HN GLU- 60 9.091% * 1.1783% (0.52 0.19 0.98) = 1.178% kept HG2 ARG+ 47 - HN GLU- 60 9.091% * 0.2354% (0.98 0.02 0.02) = 0.235% QB ARG+ 115 - HN GLU- 60 9.091% * 0.2292% (0.95 0.02 0.02) = 0.229% HG3 LYS+ 34 - HN GLU- 60 9.091% * 0.2292% (0.95 0.02 0.02) = 0.229% QD LYS+ 69 - HN GLU- 60 9.091% * 0.1156% (0.48 0.02 0.02) = 0.116% QD LYS+ 66 - HN GLU- 60 9.091% * 0.1156% (0.48 0.02 0.02) = 0.116% HB3 LEU 37 - HN GLU- 60 9.091% * 0.0592% (0.25 0.02 0.02) = 0.059% Peak 619 (3.33, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.57, support = 3.04, residual support = 18.6: QB TYR 77 - HN ARG+ 78 25.000% * 63.8682% (0.61 4.15 28.97) = 63.868% kept HD2 ARG+ 74 - HN ARG+ 78 25.000% * 18.3677% (0.57 1.27 0.35) = 18.368% kept HA ARG+ 74 - HN ARG+ 78 25.000% * 11.4220% (0.53 0.85 0.35) = 11.422% kept HB2 HIS 80 - HN ARG+ 78 25.000% * 6.3421% (0.25 1.01 0.25) = 6.342% kept Peak 620 (8.80, 8.80, 119.90 ppm): 1 diagonal assignment: HN ARG+ 78 - HN ARG+ 78 (0.59) kept Peak 621 (4.44, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.65, support = 4.12, residual support = 28.0: O HA TYR 77 - HN ARG+ 78 14.286% * 96.7579% (0.65 10.0 4.25 28.97) = 96.758% kept HA ASP- 30 - HN ARG+ 78 14.286% * 1.6839% (0.64 1.0 0.36 0.02) = 1.684% kept HA MET 102 - HN ARG+ 78 14.286% * 1.4489% (0.48 1.0 0.41 0.02) = 1.449% kept HA TYR 107 - HN ARG+ 78 14.286% * 0.0366% (0.25 1.0 0.02 0.02) = 0.037% HA SER 103 - HN ARG+ 78 14.286% * 0.0333% (0.22 1.0 0.02 0.02) = 0.033% HA SER 113 - HN ARG+ 78 14.286% * 0.0243% (0.16 1.0 0.02 0.02) = 0.024% HB THR 42 - HN ARG+ 78 14.286% * 0.0151% (0.10 1.0 0.02 0.02) = 0.015% Peak 622 (1.76, 8.80, 119.90 ppm): 12 chemical-shift based assignments, quality = 0.565, support = 4.33, residual support = 44.4: O QB ARG+ 78 - HN ARG+ 78 8.333% * 85.5959% (0.61 10.0 4.79 51.51) = 85.596% kept QG2 THR 10 - HN ARG+ 78 8.333% * 4.3504% (0.20 1.0 3.15 4.47) = 4.350% kept HB2 LEU 61 - HN ARG+ 78 8.333% * 3.0133% (0.40 1.0 1.07 1.88) = 3.013% kept HB3 LYS+ 58 - HN ARG+ 78 8.333% * 2.5302% (0.39 1.0 0.92 0.02) = 2.530% kept HD2 LYS+ 20 - HN ARG+ 78 8.333% * 2.2485% (0.27 1.0 1.18 0.11) = 2.248% kept HB3 LEU 71 - HN ARG+ 78 8.333% * 1.5465% (0.48 1.0 0.46 1.06) = 1.546% kept QD1 LEU 71 - HN ARG+ 78 8.333% * 0.4676% (0.64 1.0 0.10 1.06) = 0.468% QB LYS+ 109 - HN ARG+ 78 8.333% * 0.0877% (0.62 1.0 0.02 0.02) = 0.088% HD2 LYS+ 34 - HN ARG+ 78 8.333% * 0.0637% (0.45 1.0 0.02 0.02) = 0.064% HB2 LEU 37 - HN ARG+ 78 8.333% * 0.0451% (0.32 1.0 0.02 0.02) = 0.045% HB3 LYS+ 66 - HN ARG+ 78 8.333% * 0.0348% (0.25 1.0 0.02 0.27) = 0.035% QB GLU- 3 - HN ARG+ 78 8.333% * 0.0162% (0.12 1.0 0.02 0.02) = 0.016% Peak 623 (6.93, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.634, support = 3.59, residual support = 21.8: QD TYR 77 - HN ARG+ 78 33.333% * 74.3545% (0.65 4.47 28.97) = 74.354% kept QD TYR 22 - HN ARG+ 78 33.333% * 19.0993% (0.65 1.15 1.08) = 19.099% kept HD22 ASN 88 - HN ARG+ 78 33.333% * 6.5462% (0.35 0.74 0.24) = 6.546% kept Peak 624 (9.78, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.636, support = 3.24, residual support = 13.3: T HN PHE 51 - HN ARG+ 78 100.000% *100.0000% (0.64 10.00 3.24 13.29) = 100.000% kept Peak 625 (2.98, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.493, support = 1.29, residual support = 0.605: HB2 ASP- 52 - HN ARG+ 78 14.286% * 42.7700% (0.45 1.67 0.73) = 42.770% kept HE3 LYS+ 32 - HN ARG+ 78 14.286% * 41.2663% (0.62 1.17 0.70) = 41.266% kept HD3 ARG+ 47 - HN ARG+ 78 14.286% * 11.9582% (0.32 0.66 0.02) = 11.958% kept HB2 TYR 100 - HN ARG+ 78 14.286% * 2.8928% (0.13 0.39 0.02) = 2.893% kept HB3 PHE 91 - HN ARG+ 78 14.286% * 0.7176% (0.64 0.02 0.02) = 0.718% HB2 ASP- 55 - HN ARG+ 78 14.286% * 0.2295% (0.20 0.02 0.02) = 0.229% HG2 MET 26 - HN ARG+ 78 14.286% * 0.1655% (0.15 0.02 0.02) = 0.166% Peak 626 (5.70, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 5.58, residual support = 51.5: O HA ARG+ 78 - HN ARG+ 78 100.000% *100.0000% (0.65 10.0 5.58 51.51) = 100.000% kept Peak 627 (2.73, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.443, support = 4.06, residual support = 10.7: HB3 PHE 51 - HN ARG+ 78 33.333% * 63.3106% (0.48 4.82 13.29) = 63.311% kept HB2 TYR 5 - HN ARG+ 78 33.333% * 32.8564% (0.40 3.00 6.85) = 32.856% kept HB2 ASP- 93 - HN ARG+ 78 33.333% * 3.8330% (0.22 0.62 0.02) = 3.833% kept Peak 628 (1.28, 8.80, 119.90 ppm): 10 chemical-shift based assignments, quality = 0.525, support = 3.33, residual support = 21.7: HG13 ILE 79 - HN ARG+ 78 10.000% * 31.5218% (0.66 4.04 60.14) = 31.522% kept HB3 LEU 31 - HN ARG+ 78 10.000% * 19.1927% (0.53 3.07 5.27) = 19.193% kept QG2 THR 10 - HN ARG+ 78 10.000% * 18.5065% (0.50 3.15 4.47) = 18.507% kept HG LEU 31 - HN ARG+ 78 10.000% * 17.3046% (0.32 4.55 5.27) = 17.305% kept QG LYS+ 99 - HN ARG+ 78 10.000% * 5.3411% (0.66 0.69 0.02) = 5.341% kept QG LYS+ 21 - HN ARG+ 78 10.000% * 4.2456% (0.43 0.84 0.02) = 4.246% kept HG LEU 50 - HN ARG+ 78 10.000% * 3.4905% (0.45 0.65 0.02) = 3.491% kept HG12 ILE 48 - HN ARG+ 78 10.000% * 0.1880% (0.20 0.08 0.02) = 0.188% QB ALA 116 - HN ARG+ 78 10.000% * 0.1559% (0.66 0.02 0.02) = 0.156% QG LYS+ 92 - HN ARG+ 78 10.000% * 0.0533% (0.22 0.02 0.02) = 0.053% Peak 629 (7.60, 8.80, 119.90 ppm): 4 chemical-shift based assignments, quality = 0.617, support = 3.95, residual support = 26.5: T HN TYR 77 - HN ARG+ 78 25.000% * 91.3521% (0.62 10.00 4.20 28.97) = 91.352% kept HN ASP- 75 - HN ARG+ 78 25.000% * 6.3653% (0.66 1.00 1.32 0.20) = 6.365% kept HD21 ASN 88 - HN ARG+ 78 25.000% * 2.1895% (0.22 1.00 1.33 0.24) = 2.189% kept HE21 GLN 56 - HN ARG+ 78 25.000% * 0.0932% (0.64 1.00 0.02 0.02) = 0.093% Peak 630 (0.80, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.536, support = 1.99, residual support = 1.04: QD2 LEU 7 - HN ARG+ 78 33.333% * 41.4561% (0.62 1.85 0.67) = 41.456% kept QD2 LEU 61 - HN ARG+ 78 33.333% * 36.8543% (0.37 2.75 1.88) = 36.854% kept QD2 LEU 28 - HN ARG+ 78 33.333% * 21.6897% (0.65 0.94 0.31) = 21.690% kept Peak 631 (1.46, 8.80, 119.90 ppm): 6 chemical-shift based assignments, quality = 0.54, support = 3.77, residual support = 36.3: HG12 ILE 79 - HN ARG+ 78 16.667% * 34.3802% (0.65 3.77 60.14) = 34.380% kept QG2 THR 10 - HN ARG+ 78 16.667% * 29.0398% (0.65 3.15 4.47) = 29.040% kept HG2 ARG+ 78 - HN ARG+ 78 16.667% * 27.7343% (0.37 5.26 51.51) = 27.734% kept HG13 ILE 9 - HN ARG+ 78 16.667% * 5.9101% (0.30 1.42 1.31) = 5.910% kept HB3 LYS+ 58 - HN ARG+ 78 16.667% * 1.5818% (0.12 0.92 0.02) = 1.582% kept HB2 LYS+ 21 - HN ARG+ 78 16.667% * 1.3538% (0.35 0.28 0.02) = 1.354% kept Peak 632 (5.19, 8.80, 119.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 633 (1.10, 8.80, 119.90 ppm): 7 chemical-shift based assignments, quality = 0.441, support = 1.52, residual support = 1.68: QG2 THR 10 - HN ARG+ 78 14.286% * 32.0030% (0.18 3.15 4.47) = 32.003% kept HG3 LYS+ 32 - HN ARG+ 78 14.286% * 28.8028% (0.66 0.77 0.70) = 28.803% kept HG3 LYS+ 20 - HN ARG+ 78 14.286% * 28.6614% (0.53 0.96 0.11) = 28.661% kept QG2 THR 11 - HN ARG+ 78 14.286% * 6.4304% (0.59 0.19 0.19) = 6.430% kept HB3 LYS+ 20 - HN ARG+ 78 14.286% * 2.0942% (0.15 0.25 0.11) = 2.094% kept QB ALA 81 - HN ARG+ 78 14.286% * 1.0180% (0.16 0.11 0.02) = 1.018% kept QG2 THR 2 - HN ARG+ 78 14.286% * 0.9903% (0.09 0.20 0.34) = 0.990% Peak 634 (5.53, 9.47, 119.43 ppm): 1 chemical-shift based assignment, quality = 0.848, support = 4.4, residual support = 22.7: O HA ILE 9 - HN THR 10 100.000% *100.0000% (0.85 10.0 4.40 22.69) = 100.000% kept Peak 635 (9.46, 9.47, 119.43 ppm): 1 diagonal assignment: HN THR 10 - HN THR 10 (0.92) kept Peak 636 (0.84, 9.47, 119.43 ppm): 12 chemical-shift based assignments, quality = 0.882, support = 3.34, residual support = 21.9: QG2 ILE 9 - HN THR 10 8.333% * 33.1666% (0.97 3.98 22.69) = 33.167% kept QD1 ILE 9 - HN THR 10 8.333% * 32.1091% (0.92 4.04 22.69) = 32.109% kept QG2 ILE 79 - HN THR 10 8.333% * 20.6970% (0.90 2.67 31.26) = 20.697% kept HG LEU 71 - HN THR 10 8.333% * 7.7786% (0.78 1.15 6.52) = 7.779% kept QD1 LEU 50 - HN THR 10 8.333% * 4.8718% (0.33 1.70 1.85) = 4.872% kept QD1 LEU 68 - HN THR 10 8.333% * 0.7208% (0.71 0.12 1.56) = 0.721% QG2 VAL 39 - HN THR 10 8.333% * 0.1678% (0.97 0.02 0.41) = 0.168% QG1 VAL 84 - HN THR 10 8.333% * 0.1649% (0.96 0.02 0.02) = 0.165% QG2 VAL 84 - HN THR 10 8.333% * 0.1591% (0.92 0.02 0.02) = 0.159% QD2 LEU 37 - HN THR 10 8.333% * 0.1088% (0.63 0.02 0.26) = 0.109% QD1 LEU 7 - HN THR 10 8.333% * 0.0295% (0.17 0.02 0.61) = 0.029% QD2 LEU 61 - HN THR 10 8.333% * 0.0260% (0.15 0.02 0.72) = 0.026% Peak 638 (1.04, 9.47, 119.43 ppm): 5 chemical-shift based assignments, quality = 0.331, support = 2.75, residual support = 16.3: QG2 THR 10 - HN THR 10 20.000% * 42.6636% (0.17 4.57 22.93) = 42.664% kept QD2 LEU 71 - HN THR 10 20.000% * 29.6564% (0.63 0.86 6.52) = 29.656% kept QB ALA 81 - HN THR 10 20.000% * 22.3575% (0.17 2.40 20.14) = 22.358% kept HB3 LEU 50 - HN THR 10 20.000% * 5.0854% (0.63 0.15 1.85) = 5.085% kept QG2 THR 62 - HN THR 10 20.000% * 0.2371% (0.22 0.02 0.39) = 0.237% Peak 639 (4.84, 9.47, 119.43 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 4.24, residual support = 23.2: O HA THR 10 - HN THR 10 25.000% * 88.3755% (0.85 10.0 4.43 22.93) = 88.375% kept HA ILE 79 - HN THR 10 25.000% * 9.2010% (0.51 1.0 3.43 31.26) = 9.201% kept HA ASN 12 - HN THR 10 25.000% * 2.3888% (0.94 1.0 0.49 1.47) = 2.389% kept HA ASP- 54 - HN THR 10 25.000% * 0.0348% (0.33 1.0 0.02 0.02) = 0.035% Peak 640 (2.02, 9.47, 119.43 ppm): 14 chemical-shift based assignments, quality = 0.773, support = 3.86, residual support = 21.2: HB ILE 79 - HN THR 10 7.143% * 40.3333% (0.85 4.76 31.26) = 40.333% kept HB ILE 9 - HN THR 10 7.143% * 34.5305% (0.71 4.87 22.69) = 34.530% kept HG3 MET 46 - HN THR 10 7.143% * 9.9197% (0.90 1.10 1.76) = 9.920% kept QB MET 18 - HN THR 10 7.143% * 9.0722% (0.71 1.28 6.22) = 9.072% kept HB3 LYS+ 34 - HN THR 10 7.143% * 2.9991% (0.85 0.35 0.02) = 2.999% kept HG3 GLN 49 - HN THR 10 7.143% * 2.1468% (0.30 0.71 2.44) = 2.147% kept HG3 GLU- 60 - HN THR 10 7.143% * 0.1948% (0.97 0.02 1.79) = 0.195% QB LYS+ 99 - HN THR 10 7.143% * 0.1693% (0.85 0.02 0.02) = 0.169% HB VAL 114 - HN THR 10 7.143% * 0.1563% (0.78 0.02 0.02) = 0.156% QG MET 102 - HN THR 10 7.143% * 0.1184% (0.59 0.02 0.02) = 0.118% HB VAL 97 - HN THR 10 7.143% * 0.1105% (0.55 0.02 0.02) = 0.111% QG MET 96 - HN THR 10 7.143% * 0.0950% (0.48 0.02 0.02) = 0.095% HB2 GLU- 19 - HN THR 10 7.143% * 0.0875% (0.44 0.02 0.65) = 0.088% HB3 MET 26 - HN THR 10 7.143% * 0.0666% (0.33 0.02 0.02) = 0.067% Peak 641 (1.47, 9.47, 119.43 ppm): 8 chemical-shift based assignments, quality = 0.81, support = 4.01, residual support = 24.0: QG2 THR 10 - HN THR 10 12.500% * 45.0405% (0.96 4.57 22.93) = 45.040% kept HG12 ILE 79 - HN THR 10 12.500% * 36.3080% (0.92 3.84 31.26) = 36.308% kept HG13 ILE 9 - HN THR 10 12.500% * 8.8149% (0.19 4.45 22.69) = 8.815% kept HG2 ARG+ 78 - HN THR 10 12.500% * 6.1455% (0.27 2.21 4.47) = 6.145% kept HB3 ARG+ 47 - HN THR 10 12.500% * 2.2093% (0.22 0.99 2.79) = 2.209% kept HB3 LYS+ 58 - HN THR 10 12.500% * 1.2530% (0.21 0.59 0.86) = 1.253% kept HB2 LYS+ 21 - HN THR 10 12.500% * 0.1671% (0.82 0.02 1.30) = 0.167% QG LYS+ 33 - HN THR 10 12.500% * 0.0618% (0.30 0.02 0.75) = 0.062% Peak 642 (8.69, 9.47, 119.43 ppm): 2 chemical-shift based assignments, quality = 0.884, support = 6.47, residual support = 18.8: T HN ALA 81 - HN THR 10 50.000% * 92.5296% (0.88 10.00 6.88 20.14) = 92.530% kept HN SER 67 - HN THR 10 50.000% * 7.4704% (0.98 1.00 1.45 2.81) = 7.470% kept Peak 643 (4.57, 9.47, 119.43 ppm): 5 chemical-shift based assignments, quality = 0.513, support = 4.42, residual support = 22.9: O HB THR 10 - HN THR 10 20.000% * 99.7335% (0.51 10.0 4.43 22.93) = 99.734% kept HA ASP- 105 - HN THR 10 20.000% * 0.0923% (0.48 1.0 0.02 0.02) = 0.092% HA ASP- 112 - HN THR 10 20.000% * 0.0923% (0.48 1.0 0.02 0.02) = 0.092% HA TYR 100 - HN THR 10 20.000% * 0.0527% (0.27 1.0 0.02 0.02) = 0.053% HA THR 41 - HN THR 10 20.000% * 0.0292% (0.15 1.0 0.02 0.02) = 0.029% Peak 645 (9.18, 9.47, 119.43 ppm): 1 chemical-shift based assignment, quality = 0.816, support = 7.48, residual support = 31.3: T HN ILE 79 - HN THR 10 100.000% *100.0000% (0.82 10.00 7.48 31.26) = 100.000% kept Peak 646 (8.36, 9.47, 119.43 ppm): 10 chemical-shift based assignments, quality = 0.916, support = 4.88, residual support = 23.2: T HN THR 11 - HN THR 10 10.000% * 95.3789% (0.94 10.00 5.08 24.24) = 95.379% kept HN LEU 50 - HN THR 10 10.000% * 1.6801% (0.24 1.00 1.36 1.85) = 1.680% kept HN VAL 4 - HN THR 10 10.000% * 1.6000% (0.44 1.00 0.72 0.71) = 1.600% kept HN GLU- 3 - HN THR 10 10.000% * 1.0071% (0.59 1.00 0.34 0.10) = 1.007% kept HN ASP- 104 - HN THR 10 10.000% * 0.0791% (0.78 1.00 0.02 0.02) = 0.079% HN ASP- 105 - HN THR 10 10.000% * 0.0718% (0.71 1.00 0.02 0.02) = 0.072% HN ASN 88 - HN THR 10 10.000% * 0.0718% (0.71 1.00 0.02 1.06) = 0.072% HN ASP- 112 - HN THR 10 10.000% * 0.0371% (0.37 1.00 0.02 0.02) = 0.037% HN ASP- 83 - HN THR 10 10.000% * 0.0371% (0.37 1.00 0.02 0.02) = 0.037% HN GLU- 101 - HN THR 10 10.000% * 0.0371% (0.37 1.00 0.02 0.02) = 0.037% Peak 647 (9.61, 9.47, 119.43 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 648 (0.72, 9.47, 119.43 ppm): 9 chemical-shift based assignments, quality = 0.508, support = 1.8, residual support = 15.7: QD1 ILE 79 - HN THR 10 11.111% * 46.5143% (0.51 2.75 31.26) = 46.514% kept QD1 LEU 57 - HN THR 10 11.111% * 25.8606% (0.51 1.53 3.90) = 25.861% kept QD2 LEU 35 - HN THR 10 11.111% * 12.9617% (0.63 0.62 0.02) = 12.962% kept QG2 VAL 73 - HN THR 10 11.111% * 5.8255% (0.48 0.37 1.51) = 5.825% kept QG2 ILE 48 - HN THR 10 11.111% * 3.5723% (0.55 0.20 0.68) = 3.572% kept QG1 VAL 82 - HN THR 10 11.111% * 2.7330% (0.15 0.55 0.02) = 2.733% kept QD1 LEU 61 - HN THR 10 11.111% * 1.8039% (0.15 0.36 0.72) = 1.804% kept QG1 VAL 4 - HN THR 10 11.111% * 0.3902% (0.59 0.02 0.71) = 0.390% QG2 VAL 4 - HN THR 10 11.111% * 0.3385% (0.51 0.02 0.71) = 0.338% Peak 649 (1.91, 7.38, 119.16 ppm): 9 chemical-shift based assignments, quality = 0.95, support = 6.8, residual support = 85.7: O HB2 LYS+ 66 - HN LYS+ 66 11.111% * 99.5764% (0.95 10.0 6.83 86.05) = 99.576% kept HB3 LYS+ 33 - HN LYS+ 66 11.111% * 0.1023% (0.98 1.0 0.02 0.02) = 0.102% QB GLU- 94 - HN LYS+ 66 11.111% * 0.0925% (0.89 1.0 0.02 0.02) = 0.093% HB3 GLN 56 - HN LYS+ 66 11.111% * 0.0709% (0.68 1.0 0.02 0.02) = 0.071% QB GLU- 101 - HN LYS+ 66 11.111% * 0.0502% (0.48 1.0 0.02 0.02) = 0.050% QB GLU- 89 - HN LYS+ 66 11.111% * 0.0352% (0.34 1.0 0.02 0.02) = 0.035% HB VAL 39 - HN LYS+ 66 11.111% * 0.0287% (0.27 1.0 0.02 0.02) = 0.029% HB3 GLU- 19 - HN LYS+ 66 11.111% * 0.0257% (0.25 1.0 0.02 0.02) = 0.026% QB GLU- 98 - HN LYS+ 66 11.111% * 0.0181% (0.17 1.0 0.02 0.02) = 0.018% Peak 650 (4.34, 7.38, 119.16 ppm): 9 chemical-shift based assignments, quality = 0.87, support = 5.38, residual support = 52.7: O HA LYS+ 66 - HN LYS+ 66 11.111% * 47.8947% (0.98 10.0 6.73 86.05) = 47.895% kept O HA ALA 65 - HN LYS+ 66 11.111% * 38.6935% (0.79 10.0 4.54 20.42) = 38.693% kept HA ASN 29 - HN LYS+ 66 11.111% * 5.9704% (0.99 1.0 2.47 2.81) = 5.970% kept HB2 SER 67 - HN LYS+ 66 11.111% * 5.5792% (0.52 1.0 4.39 60.74) = 5.579% kept HA ASP- 75 - HN LYS+ 66 11.111% * 1.0991% (0.60 1.0 0.75 0.13) = 1.099% kept HA LYS+ 69 - HN LYS+ 66 11.111% * 0.7167% (0.95 1.0 0.31 3.28) = 0.717% HA SER 95 - HN LYS+ 66 11.111% * 0.0199% (0.41 1.0 0.02 0.02) = 0.020% HA ASP- 55 - HN LYS+ 66 11.111% * 0.0181% (0.37 1.0 0.02 0.02) = 0.018% HA VAL 4 - HN LYS+ 66 11.111% * 0.0085% (0.17 1.0 0.02 0.02) = 0.008% Peak 651 (7.38, 7.38, 119.16 ppm): 1 diagonal assignment: HN LYS+ 66 - HN LYS+ 66 (0.98) kept Peak 652 (7.99, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.926, support = 5.07, residual support = 19.9: T HN ALA 65 - HN LYS+ 66 25.000% * 97.1931% (0.94 10.00 5.21 20.42) = 97.193% kept HN ALA 24 - HN LYS+ 66 25.000% * 1.4096% (0.68 1.00 0.40 0.02) = 1.410% kept HD21 ASN 12 - HN LYS+ 66 25.000% * 1.3512% (0.56 1.00 0.46 1.12) = 1.351% kept HN LYS+ 109 - HN LYS+ 66 25.000% * 0.0461% (0.44 1.00 0.02 0.02) = 0.046% Peak 653 (1.41, 7.38, 119.16 ppm): 8 chemical-shift based assignments, quality = 0.842, support = 5.52, residual support = 51.6: QB ALA 65 - HN LYS+ 66 12.500% * 26.6402% (0.99 5.05 20.42) = 26.640% kept HG3 LYS+ 66 - HN LYS+ 66 12.500% * 26.5614% (0.76 6.57 86.05) = 26.561% kept HG2 LYS+ 66 - HN LYS+ 66 12.500% * 26.4744% (0.72 6.89 86.05) = 26.474% kept QG2 THR 10 - HN LYS+ 66 12.500% * 17.5721% (0.98 3.35 2.82) = 17.572% kept HG2 LYS+ 58 - HN LYS+ 66 12.500% * 2.5910% (0.60 0.81 0.54) = 2.591% kept HB2 ARG+ 74 - HN LYS+ 66 12.500% * 0.0768% (0.72 0.02 0.02) = 0.077% QB ALA 13 - HN LYS+ 66 12.500% * 0.0515% (0.48 0.02 0.02) = 0.051% QG LYS+ 119 - HN LYS+ 66 12.500% * 0.0326% (0.31 0.02 0.02) = 0.033% Peak 654 (1.77, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.83, support = 6.05, residual support = 73.4: O HB3 LYS+ 66 - HN LYS+ 66 9.091% * 84.1985% (0.91 10.0 6.83 86.05) = 84.198% kept QG2 THR 10 - HN LYS+ 66 9.091% * 4.0597% (0.26 1.0 3.35 2.82) = 4.060% kept HB3 LYS+ 58 - HN LYS+ 66 9.091% * 3.2738% (0.50 1.0 1.41 0.54) = 3.274% kept QD1 LEU 71 - HN LYS+ 66 9.091% * 3.2350% (0.44 1.0 1.58 15.07) = 3.235% kept HB3 LEU 71 - HN LYS+ 66 9.091% * 1.9434% (0.20 1.0 2.15 15.07) = 1.943% kept QB GLU- 3 - HN LYS+ 66 9.091% * 1.5779% (0.68 1.0 0.50 0.02) = 1.578% kept QB ARG+ 78 - HN LYS+ 66 9.091% * 1.4808% (0.37 1.0 0.87 0.27) = 1.481% kept HB2 LEU 61 - HN LYS+ 66 9.091% * 0.0912% (0.99 1.0 0.02 0.02) = 0.091% HD2 LYS+ 20 - HN LYS+ 66 9.091% * 0.0863% (0.94 1.0 0.02 0.02) = 0.086% QB LYS+ 109 - HN LYS+ 66 9.091% * 0.0375% (0.41 1.0 0.02 0.02) = 0.037% HD2 LYS+ 34 - HN LYS+ 66 9.091% * 0.0160% (0.17 1.0 0.02 0.02) = 0.016% Peak 655 (2.93, 7.38, 119.16 ppm): 14 chemical-shift based assignments, quality = 0.751, support = 2.11, residual support = 1.95: HB2 ASP- 63 - HN LYS+ 66 7.143% * 29.3672% (0.79 3.25 3.90) = 29.367% kept HB2 ASP- 30 - HN LYS+ 66 7.143% * 18.1312% (0.79 2.01 0.74) = 18.131% kept HB2 ASP- 70 - HN LYS+ 66 7.143% * 18.0983% (0.79 2.00 2.76) = 18.098% kept HE3 LYS+ 58 - HN LYS+ 66 7.143% * 11.3975% (0.68 1.47 0.54) = 11.398% kept HB3 PHE 16 - HN LYS+ 66 7.143% * 11.3511% (0.89 1.12 0.50) = 11.351% kept HB2 PHE 51 - HN LYS+ 66 7.143% * 7.9185% (0.44 1.57 0.62) = 7.918% kept HE2 LYS+ 33 - HN LYS+ 66 7.143% * 2.6983% (0.68 0.35 0.02) = 2.698% kept HD3 ARG+ 74 - HN LYS+ 66 7.143% * 0.5881% (0.52 0.10 0.02) = 0.588% HD3 LYS+ 33 - HN LYS+ 66 7.143% * 0.1549% (0.68 0.02 0.02) = 0.155% HB3 TYR 107 - HN LYS+ 66 7.143% * 0.0927% (0.41 0.02 0.02) = 0.093% HB2 ASP- 54 - HN LYS+ 66 7.143% * 0.0562% (0.25 0.02 0.02) = 0.056% HG2 MET 26 - HN LYS+ 66 7.143% * 0.0562% (0.25 0.02 0.02) = 0.056% HE3 LYS+ 33 - HN LYS+ 66 7.143% * 0.0502% (0.22 0.02 0.02) = 0.050% HB2 ASP- 55 - HN LYS+ 66 7.143% * 0.0395% (0.17 0.02 0.02) = 0.039% Peak 656 (1.58, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.688, support = 3.79, residual support = 33.9: QD LYS+ 66 - HN LYS+ 66 9.091% * 38.1131% (0.56 6.45 86.05) = 38.113% kept QG2 THR 10 - HN LYS+ 66 9.091% * 27.4248% (0.78 3.35 2.82) = 27.425% kept QD LYS+ 58 - HN LYS+ 66 9.091% * 12.4432% (0.99 1.19 0.54) = 12.443% kept HB3 LYS+ 58 - HN LYS+ 66 9.091% * 11.4513% (0.77 1.41 0.54) = 11.451% kept QD LYS+ 69 - HN LYS+ 66 9.091% * 6.6077% (0.41 1.54 3.28) = 6.608% kept HB2 LEU 57 - HN LYS+ 66 9.091% * 2.5741% (0.95 0.26 0.02) = 2.574% kept HB3 GLN 49 - HN LYS+ 66 9.091% * 0.7127% (0.60 0.11 0.02) = 0.713% HG2 ARG+ 47 - HN LYS+ 66 9.091% * 0.2089% (0.99 0.02 0.02) = 0.209% QB ARG+ 115 - HN LYS+ 66 9.091% * 0.2070% (0.98 0.02 0.02) = 0.207% HG3 LYS+ 34 - HN LYS+ 66 9.091% * 0.1928% (0.91 0.02 0.02) = 0.193% HB3 LEU 37 - HN LYS+ 66 9.091% * 0.0645% (0.31 0.02 0.02) = 0.064% Peak 657 (0.83, 7.38, 119.16 ppm): 10 chemical-shift based assignments, quality = 0.854, support = 2.44, residual support = 7.1: HG LEU 71 - HN LYS+ 66 10.000% * 45.3105% (0.98 3.93 15.07) = 45.310% kept QG2 ILE 79 - HN LYS+ 66 10.000% * 18.9922% (0.91 1.77 0.47) = 18.992% kept QG2 VAL 84 - HN LYS+ 66 10.000% * 9.7069% (0.89 0.93 0.10) = 9.707% kept QG2 ILE 9 - HN LYS+ 66 10.000% * 8.9238% (0.64 1.19 0.13) = 8.924% kept QG1 VAL 84 - HN LYS+ 66 10.000% * 5.5004% (0.60 0.78 0.10) = 5.500% kept QG2 VAL 39 - HN LYS+ 66 10.000% * 5.3268% (0.68 0.67 0.02) = 5.327% kept QD1 ILE 9 - HN LYS+ 66 10.000% * 3.1933% (0.52 0.52 0.13) = 3.193% kept QD1 LEU 68 - HN LYS+ 66 10.000% * 2.8720% (0.27 0.89 5.42) = 2.872% kept QD2 LEU 61 - HN LYS+ 66 10.000% * 0.1223% (0.52 0.02 0.02) = 0.122% QD2 LEU 37 - HN LYS+ 66 10.000% * 0.0518% (0.22 0.02 0.02) = 0.052% Peak 658 (8.68, 7.38, 119.16 ppm): 3 chemical-shift based assignments, quality = 0.933, support = 7.2, residual support = 54.8: T HN SER 67 - HN LYS+ 66 33.333% * 89.4504% (0.95 10.00 7.70 60.74) = 89.450% kept HN ALA 81 - HN LYS+ 66 33.333% * 10.5312% (0.76 1.00 2.97 4.84) = 10.531% kept HN VAL 84 - HN LYS+ 66 33.333% * 0.0183% (0.20 1.00 0.02 0.10) = 0.018% Peak 659 (1.06, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.861, support = 3.28, residual support = 10.4: QD2 LEU 71 - HN LYS+ 66 25.000% * 61.9500% (0.98 4.21 15.07) = 61.950% kept QB ALA 81 - HN LYS+ 66 25.000% * 15.5425% (0.72 1.44 4.84) = 15.542% kept HB3 LEU 50 - HN LYS+ 66 25.000% * 12.5027% (0.98 0.85 0.37) = 12.503% kept QG2 THR 10 - HN LYS+ 66 25.000% * 10.0048% (0.20 3.35 2.82) = 10.005% kept Peak 660 (3.87, 7.38, 119.16 ppm): 11 chemical-shift based assignments, quality = 0.876, support = 2.84, residual support = 35.6: HB3 SER 67 - HN LYS+ 66 9.091% * 56.5385% (0.91 4.07 60.74) = 56.538% kept HA LEU 68 - HN LYS+ 66 9.091% * 23.0300% (0.83 1.83 5.42) = 23.030% kept HA VAL 39 - HN LYS+ 66 9.091% * 12.1381% (0.99 0.81 0.02) = 12.138% kept HB3 SER 45 - HN LYS+ 66 9.091% * 3.5272% (0.83 0.28 0.02) = 3.527% kept HD2 PRO 17 - HN LYS+ 66 9.091% * 2.1191% (0.27 0.51 0.02) = 2.119% kept QB SER 95 - HN LYS+ 66 9.091% * 1.5846% (0.97 0.11 0.02) = 1.585% kept HA VAL 38 - HN LYS+ 66 9.091% * 0.3165% (0.25 0.08 0.02) = 0.316% HB THR 41 - HN LYS+ 66 9.091% * 0.2953% (0.97 0.02 0.02) = 0.295% HA1 GLY 108 - HN LYS+ 66 9.091% * 0.2907% (0.95 0.02 0.02) = 0.291% HA LYS+ 33 - HN LYS+ 66 9.091% * 0.0930% (0.31 0.02 0.02) = 0.093% QB SER 103 - HN LYS+ 66 9.091% * 0.0671% (0.22 0.02 0.02) = 0.067% Peak 661 (2.52, 7.38, 119.16 ppm): 3 chemical-shift based assignments, quality = 0.813, support = 2.09, residual support = 2.49: HB3 ASP- 63 - HN LYS+ 66 33.333% * 57.8298% (0.79 2.74 3.90) = 57.830% kept HB3 ASP- 30 - HN LYS+ 66 33.333% * 32.4535% (0.86 1.42 0.74) = 32.454% kept QB MET 96 - HN LYS+ 66 33.333% * 9.7166% (0.79 0.46 0.02) = 9.717% kept Peak 662 (2.09, 7.38, 119.16 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 1.78, residual support = 5.55: HB2 LEU 28 - HN LYS+ 66 25.000% * 98.1248% (0.99 1.82 5.66) = 98.125% kept HG3 GLN 56 - HN LYS+ 66 25.000% * 1.0581% (0.97 0.02 0.02) = 1.058% kept HB VAL 43 - HN LYS+ 66 25.000% * 0.4840% (0.44 0.02 0.02) = 0.484% HB2 LYS+ 34 - HN LYS+ 66 25.000% * 0.3332% (0.31 0.02 0.02) = 0.333% Peak 663 (4.70, 7.38, 119.16 ppm): 5 chemical-shift based assignments, quality = 0.878, support = 2.55, residual support = 2.48: HA ASP- 63 - HN LYS+ 66 20.000% * 60.4409% (0.97 3.25 3.90) = 60.441% kept HA SER 27 - HN LYS+ 66 20.000% * 26.0677% (0.68 2.00 0.38) = 26.068% kept HA ASN 88 - HN LYS+ 66 20.000% * 9.0623% (0.99 0.48 0.02) = 9.062% kept HA ASP- 52 - HN LYS+ 66 20.000% * 4.2732% (0.60 0.37 0.47) = 4.273% kept HA MET 18 - HN LYS+ 66 20.000% * 0.1559% (0.41 0.02 0.02) = 0.156% Peak 664 (8.24, 8.24, 118.83 ppm): 1 diagonal assignment: HN ASP- 52 - HN ASP- 52 (0.97) kept Peak 665 (1.93, 8.24, 118.83 ppm): 6 chemical-shift based assignments, quality = 0.846, support = 1.88, residual support = 1.74: HB3 GLN 56 - HN ASP- 52 16.667% * 66.8214% (0.92 2.57 2.50) = 66.821% kept HB2 LYS+ 66 - HN ASP- 52 16.667% * 12.8355% (0.61 0.75 0.47) = 12.836% kept HB2 LEU 71 - HN ASP- 52 16.667% * 8.8912% (0.65 0.49 0.02) = 8.891% kept HB3 GLU- 19 - HN ASP- 52 16.667% * 6.2533% (0.92 0.24 0.02) = 6.253% kept QB GLU- 94 - HN ASP- 52 16.667% * 4.9869% (0.73 0.24 0.02) = 4.987% kept HB3 LYS+ 33 - HN ASP- 52 16.667% * 0.2117% (0.38 0.02 0.02) = 0.212% Peak 666 (2.71, 8.24, 118.83 ppm): 3 chemical-shift based assignments, quality = 0.898, support = 4.31, residual support = 23.5: HB3 PHE 51 - HN ASP- 52 33.333% * 81.0196% (0.95 5.09 28.92) = 81.020% kept HB2 ASP- 44 - HN ASP- 52 33.333% * 11.4361% (0.53 1.29 0.31) = 11.436% kept HB2 ASP- 93 - HN ASP- 52 33.333% * 7.5443% (0.95 0.47 0.02) = 7.544% kept Peak 667 (2.98, 8.24, 118.83 ppm): 7 chemical-shift based assignments, quality = 0.753, support = 2.39, residual support = 2.05: O HB2 ASP- 52 - HN ASP- 52 14.286% * 93.1346% (0.76 10.0 2.51 2.19) = 93.135% kept HD3 ARG+ 47 - HN ASP- 52 14.286% * 2.9882% (0.57 1.0 0.87 0.11) = 2.988% kept HE3 LYS+ 32 - HN ASP- 52 14.286% * 2.0405% (0.98 1.0 0.34 0.02) = 2.041% kept HB2 ASP- 55 - HN ASP- 52 14.286% * 1.6724% (0.25 1.0 1.10 0.18) = 1.672% kept HB3 PHE 91 - HN ASP- 52 14.286% * 0.1125% (0.92 1.0 0.02 0.02) = 0.112% HB2 TYR 100 - HN ASP- 52 14.286% * 0.0304% (0.25 1.0 0.02 0.02) = 0.030% HG2 MET 26 - HN ASP- 52 14.286% * 0.0213% (0.18 1.0 0.02 0.02) = 0.021% Peak 668 (5.13, 8.24, 118.83 ppm): 4 chemical-shift based assignments, quality = 0.936, support = 4.64, residual support = 28.4: O HA PHE 51 - HN ASP- 52 25.000% * 98.2815% (0.95 10.0 4.71 28.92) = 98.282% kept HA LEU 7 - HN ASP- 52 25.000% * 1.6158% (0.41 1.0 0.76 0.02) = 1.616% kept HA THR 11 - HN ASP- 52 25.000% * 0.0672% (0.65 1.0 0.02 0.02) = 0.067% HA MET 46 - HN ASP- 52 25.000% * 0.0354% (0.34 1.0 0.02 0.02) = 0.035% Peak 669 (1.42, 8.24, 118.83 ppm): 9 chemical-shift based assignments, quality = 0.969, support = 3.76, residual support = 13.0: HG2 LYS+ 58 - HN ASP- 52 11.111% * 49.2797% (1.00 5.68 25.47) = 49.280% kept QG2 THR 10 - HN ASP- 52 11.111% * 23.6110% (1.00 2.72 1.54) = 23.611% kept HG2 LYS+ 66 - HN ASP- 52 11.111% * 11.3835% (0.99 1.32 0.47) = 11.384% kept HG3 LYS+ 66 - HN ASP- 52 11.111% * 11.2694% (0.98 1.32 0.47) = 11.269% kept QB ALA 65 - HN ASP- 52 11.111% * 2.1135% (0.69 0.35 0.02) = 2.113% kept HG2 ARG+ 78 - HN ASP- 52 11.111% * 1.6072% (0.25 0.74 0.73) = 1.607% kept HG13 ILE 9 - HN ASP- 52 11.111% * 0.5292% (0.34 0.18 0.02) = 0.529% QB ALA 13 - HN ASP- 52 11.111% * 0.1678% (0.97 0.02 0.02) = 0.168% HB2 ARG+ 74 - HN ASP- 52 11.111% * 0.0387% (0.22 0.02 0.02) = 0.039% Peak 670 (3.42, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 7.3, residual support = 17.7: HA LEU 57 - HN ASP- 52 100.000% *100.0000% (0.65 7.30 17.74) = 100.000% kept Peak 671 (6.71, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.756, support = 3.52, residual support = 21.3: QD PHE 51 - HN ASP- 52 50.000% * 73.3126% (0.69 4.38 28.92) = 73.313% kept QD TYR 5 - HN ASP- 52 50.000% * 26.6874% (0.95 1.16 0.46) = 26.687% kept Peak 672 (1.59, 8.24, 118.83 ppm): 11 chemical-shift based assignments, quality = 0.783, support = 3.61, residual support = 16.2: HB3 LYS+ 58 - HN ASP- 52 9.091% * 29.0588% (0.85 4.53 25.47) = 29.059% kept HB2 LEU 57 - HN ASP- 52 9.091% * 27.6878% (0.76 4.81 17.74) = 27.688% kept QG2 THR 10 - HN ASP- 52 9.091% * 15.2509% (0.74 2.72 1.54) = 15.251% kept QD LYS+ 58 - HN ASP- 52 9.091% * 14.0258% (0.57 3.29 25.47) = 14.026% kept QD LYS+ 66 - HN ASP- 52 9.091% * 6.5195% (1.00 0.87 0.47) = 6.519% kept HB3 GLN 49 - HN ASP- 52 9.091% * 3.9290% (1.00 0.52 0.02) = 3.929% kept HB3 LEU 37 - HN ASP- 52 9.091% * 1.7981% (0.87 0.28 0.02) = 1.798% kept QB ARG+ 115 - HN ASP- 52 9.091% * 1.5558% (0.69 0.30 0.02) = 1.556% kept HG2 ARG+ 47 - HN ASP- 52 9.091% * 0.0914% (0.61 0.02 0.11) = 0.091% HG3 LYS+ 34 - HN ASP- 52 9.091% * 0.0565% (0.38 0.02 0.02) = 0.057% HB VAL 73 - HN ASP- 52 9.091% * 0.0264% (0.18 0.02 0.02) = 0.026% Peak 673 (9.48, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.892, support = 7.07, residual support = 25.0: T HN LYS+ 58 - HN ASP- 52 50.000% * 97.9348% (0.90 10.00 7.21 25.47) = 97.935% kept HN THR 10 - HN ASP- 52 50.000% * 2.0652% (0.65 1.00 0.58 1.54) = 2.065% kept Peak 674 (6.93, 8.24, 118.83 ppm): 3 chemical-shift based assignments, quality = 0.959, support = 1.73, residual support = 2.84: QD TYR 77 - HN ASP- 52 33.333% * 98.1507% (0.97 1.77 2.89) = 98.151% kept QD TYR 22 - HN ASP- 52 33.333% * 1.1511% (1.00 0.02 0.02) = 1.151% kept HD22 ASN 88 - HN ASP- 52 33.333% * 0.6982% (0.61 0.02 0.02) = 0.698% Peak 675 (2.09, 8.24, 118.83 ppm): 4 chemical-shift based assignments, quality = 0.936, support = 1.34, residual support = 2.28: HG3 GLN 56 - HN ASP- 52 25.000% * 90.7748% (0.98 1.46 2.50) = 90.775% kept HB VAL 43 - HN ASP- 52 25.000% * 7.5609% (0.45 0.27 0.02) = 7.561% kept HB2 LEU 28 - HN ASP- 52 25.000% * 1.2718% (1.00 0.02 0.02) = 1.272% kept HB2 LYS+ 34 - HN ASP- 52 25.000% * 0.3925% (0.31 0.02 0.02) = 0.393% Peak 676 (7.84, 8.24, 118.83 ppm): 2 chemical-shift based assignments, quality = 0.94, support = 2.16, residual support = 3.59: HN GLY 53 - HN ASP- 52 50.000% * 99.3755% (0.95 2.18 3.61) = 99.375% kept HN VAL 97 - HN ASP- 52 50.000% * 0.6245% (0.65 0.02 0.02) = 0.625% Peak 677 (1.25, 8.24, 118.83 ppm): 8 chemical-shift based assignments, quality = 0.69, support = 2.1, residual support = 1.48: QG2 THR 10 - HN ASP- 52 12.500% * 44.5390% (0.68 2.72 1.54) = 44.539% kept HG LEU 50 - HN ASP- 52 12.500% * 32.0601% (0.65 2.05 2.17) = 32.060% kept HG LEU 31 - HN ASP- 52 12.500% * 21.6841% (0.84 1.07 0.47) = 21.684% kept HG13 ILE 79 - HN ASP- 52 12.500% * 0.9233% (0.18 0.22 0.02) = 0.923% HB3 LEU 61 - HN ASP- 52 12.500% * 0.4667% (0.97 0.02 0.02) = 0.467% QG2 THR 85 - HN ASP- 52 12.500% * 0.1345% (0.28 0.02 0.02) = 0.134% QB ALA 116 - HN ASP- 52 12.500% * 0.1077% (0.22 0.02 0.02) = 0.108% QG LYS+ 99 - HN ASP- 52 12.500% * 0.0847% (0.18 0.02 0.02) = 0.085% Peak 678 (9.78, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 4.24, residual support = 28.9: T HN PHE 51 - HN ASP- 52 100.000% *100.0000% (0.99 10.00 4.24 28.92) = 100.000% kept Peak 679 (1.61, 7.73, 118.92 ppm): 13 chemical-shift based assignments, quality = 0.485, support = 7.36, residual support = 159.6: HD3 LYS+ 34 - HN LYS+ 34 7.692% * 42.6691% (0.47 9.30 204.23) = 42.669% kept HG2 LYS+ 34 - HN LYS+ 34 7.692% * 35.4646% (0.40 9.07 204.23) = 35.465% kept HB3 LYS+ 58 - HN LYS+ 34 7.692% * 7.5036% (0.81 0.94 0.65) = 7.504% kept HB VAL 73 - HN LYS+ 34 7.692% * 6.9168% (0.64 1.09 0.15) = 6.917% kept HB3 LEU 37 - HN LYS+ 34 7.692% * 3.1377% (0.77 0.41 0.02) = 3.138% kept QG2 THR 10 - HN LYS+ 34 7.692% * 2.2008% (0.62 0.36 0.02) = 2.201% kept HB2 LEU 57 - HN LYS+ 34 7.692% * 1.4728% (0.18 0.85 0.18) = 1.473% kept QD LYS+ 66 - HN LYS+ 34 7.692% * 0.4028% (0.54 0.08 0.02) = 0.403% HB3 GLN 49 - HN LYS+ 34 7.692% * 0.0988% (0.50 0.02 0.02) = 0.099% HB2 ARG+ 47 - HN LYS+ 34 7.692% * 0.0485% (0.25 0.02 0.02) = 0.049% QD LYS+ 92 - HN LYS+ 34 7.692% * 0.0306% (0.16 0.02 0.02) = 0.031% QD LYS+ 120 - HN LYS+ 34 7.692% * 0.0269% (0.14 0.02 0.02) = 0.027% QB ARG+ 115 - HN LYS+ 34 7.692% * 0.0269% (0.14 0.02 0.02) = 0.027% Peak 680 (4.12, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.878, support = 9.45, residual support = 198.5: O HA LYS+ 34 - HN LYS+ 34 16.667% * 97.1885% (0.88 10.0 9.70 204.23) = 97.189% kept HA LYS+ 119 - HN LYS+ 34 16.667% * 2.4738% (0.79 1.0 0.57 0.02) = 2.474% kept HA1 GLY 72 - HN LYS+ 34 16.667% * 0.2469% (0.36 1.0 0.12 0.02) = 0.247% HA LYS+ 120 - HN LYS+ 34 16.667% * 0.0332% (0.30 1.0 0.02 0.02) = 0.033% HA THR 106 - HN LYS+ 34 16.667% * 0.0332% (0.30 1.0 0.02 0.02) = 0.033% HA ARG+ 115 - HN LYS+ 34 16.667% * 0.0243% (0.22 1.0 0.02 0.02) = 0.024% Peak 681 (2.01, 7.73, 118.92 ppm): 14 chemical-shift based assignments, quality = 0.836, support = 7.66, residual support = 189.5: O HB3 LYS+ 34 - HN LYS+ 34 7.143% * 92.7566% (0.87 10.0 8.19 204.23) = 92.757% kept HG2 PRO 17 - HN LYS+ 34 7.143% * 2.6939% (0.27 1.0 1.84 0.57) = 2.694% kept HB2 GLU- 19 - HN LYS+ 34 7.143% * 1.8327% (0.77 1.0 0.45 0.02) = 1.833% kept HB3 MET 26 - HN LYS+ 34 7.143% * 1.3852% (0.68 1.0 0.38 0.02) = 1.385% kept QB MET 18 - HN LYS+ 34 7.143% * 0.8269% (0.27 1.0 0.57 0.02) = 0.827% HB ILE 9 - HN LYS+ 34 7.143% * 0.0944% (0.88 1.0 0.02 0.02) = 0.094% QG MET 102 - HN LYS+ 34 7.143% * 0.0913% (0.85 1.0 0.02 0.02) = 0.091% HG3 MET 46 - HN LYS+ 34 7.143% * 0.0895% (0.84 1.0 0.02 0.02) = 0.090% HG3 GLU- 60 - HN LYS+ 34 7.143% * 0.0758% (0.71 1.0 0.02 0.02) = 0.076% QB LYS+ 99 - HN LYS+ 34 7.143% * 0.0424% (0.40 1.0 0.02 0.02) = 0.042% HB ILE 79 - HN LYS+ 34 7.143% * 0.0424% (0.40 1.0 0.02 0.02) = 0.042% HB VAL 114 - HN LYS+ 34 7.143% * 0.0355% (0.33 1.0 0.02 0.02) = 0.036% HB VAL 97 - HN LYS+ 34 7.143% * 0.0187% (0.18 1.0 0.02 0.02) = 0.019% QG MET 96 - HN LYS+ 34 7.143% * 0.0146% (0.14 1.0 0.02 0.02) = 0.015% Peak 682 (3.86, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.628, support = 0.664, residual support = 0.693: HB THR 41 - HN LYS+ 34 9.091% * 39.3678% (0.79 0.70 1.25) = 39.368% kept HD2 PRO 17 - HN LYS+ 34 9.091% * 34.8669% (0.57 0.86 0.57) = 34.867% kept HA LEU 68 - HN LYS+ 34 9.091% * 14.9801% (0.40 0.54 0.02) = 14.980% kept QB SER 95 - HN LYS+ 34 9.091% * 4.3752% (0.79 0.08 0.02) = 4.375% kept HB3 SER 67 - HN LYS+ 34 9.091% * 2.6589% (0.50 0.08 0.02) = 2.659% kept HA VAL 39 - HN LYS+ 34 9.091% * 1.0419% (0.74 0.02 0.02) = 1.042% kept HA1 GLY 108 - HN LYS+ 34 9.091% * 0.8069% (0.57 0.02 0.02) = 0.807% QB SER 103 - HN LYS+ 34 9.091% * 0.7062% (0.50 0.02 0.02) = 0.706% HB3 SER 45 - HN LYS+ 34 9.091% * 0.5592% (0.40 0.02 0.13) = 0.559% HA1 GLY 64 - HN LYS+ 34 9.091% * 0.4681% (0.33 0.02 0.02) = 0.468% QB SER 113 - HN LYS+ 34 9.091% * 0.1688% (0.12 0.02 0.02) = 0.169% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 683 (8.05, 7.73, 118.92 ppm): 7 chemical-shift based assignments, quality = 0.768, support = 8.59, residual support = 53.0: T HN LEU 35 - HN LYS+ 34 14.286% * 82.1539% (0.84 10.00 9.62 64.31) = 82.154% kept HN ASP- 30 - HN LYS+ 34 14.286% * 10.5115% (0.40 1.00 5.40 1.55) = 10.511% kept HN ASP- 44 - HN LYS+ 34 14.286% * 4.3241% (0.36 1.00 2.42 0.02) = 4.324% kept HN PHE 91 - HN LYS+ 34 14.286% * 1.3776% (0.79 1.00 0.35 0.02) = 1.378% kept HN VAL 114 - HN LYS+ 34 14.286% * 1.3237% (0.88 1.00 0.31 0.02) = 1.324% kept HN LYS+ 92 - HN LYS+ 34 14.286% * 0.2940% (0.68 1.00 0.09 0.02) = 0.294% HN ASP- 54 - HN LYS+ 34 14.286% * 0.0152% (0.16 1.00 0.02 0.02) = 0.015% Peak 684 (7.72, 7.73, 118.92 ppm): 1 diagonal assignment: HN LYS+ 34 - HN LYS+ 34 (0.68) kept Peak 685 (2.15, 7.73, 118.92 ppm): 3 chemical-shift based assignments, quality = 0.145, support = 7.2, residual support = 171.2: O HB2 LYS+ 34 - HN LYS+ 34 33.333% * 83.2037% (0.12 10.0 8.31 204.23) = 83.204% kept HB2 GLU- 36 - HN LYS+ 34 33.333% * 16.4728% (0.27 1.0 1.74 7.79) = 16.473% kept HB ILE 48 - HN LYS+ 34 33.333% * 0.3235% (0.47 1.0 0.02 0.02) = 0.323% Peak 686 (1.84, 7.73, 118.92 ppm): 13 chemical-shift based assignments, quality = 0.559, support = 4.87, residual support = 35.2: HG2 LYS+ 32 - HN LYS+ 34 7.692% * 25.1417% (0.77 3.94 13.57) = 25.142% kept HB2 LEU 35 - HN LYS+ 34 7.692% * 22.9390% (0.40 6.95 64.31) = 22.939% kept HG LEU 35 - HN LYS+ 34 7.692% * 21.9539% (0.40 6.65 64.31) = 21.954% kept QB LYS+ 32 - HN LYS+ 34 7.692% * 21.1567% (0.71 3.59 13.57) = 21.157% kept HG3 PRO 17 - HN LYS+ 34 7.692% * 3.5966% (0.68 0.64 0.57) = 3.597% kept HB2 LYS+ 58 - HN LYS+ 34 7.692% * 3.1149% (0.36 1.03 0.65) = 3.115% kept HB3 LYS+ 58 - HN LYS+ 34 7.692% * 1.3459% (0.17 0.94 0.65) = 1.346% kept QG2 THR 10 - HN LYS+ 34 7.692% * 0.3983% (0.13 0.36 0.02) = 0.398% HB2 LEU 50 - HN LYS+ 34 7.692% * 0.1393% (0.84 0.02 0.02) = 0.139% HB VAL 82 - HN LYS+ 34 7.692% * 0.1179% (0.71 0.02 0.02) = 0.118% HB3 MET 46 - HN LYS+ 34 7.692% * 0.0409% (0.25 0.02 0.02) = 0.041% QB GLU- 60 - HN LYS+ 34 7.692% * 0.0291% (0.18 0.02 0.02) = 0.029% HB2 LYS+ 69 - HN LYS+ 34 7.692% * 0.0258% (0.16 0.02 0.02) = 0.026% Peak 687 (0.69, 7.73, 118.92 ppm): 6 chemical-shift based assignments, quality = 0.446, support = 1.04, residual support = 0.445: QG2 VAL 4 - HN LYS+ 34 16.667% * 34.1280% (0.47 1.31 0.62) = 34.128% kept QG1 VAL 4 - HN LYS+ 34 16.667% * 27.2910% (0.40 1.23 0.62) = 27.291% kept QD1 LEU 57 - HN LYS+ 34 16.667% * 21.3172% (0.47 0.82 0.18) = 21.317% kept QG2 VAL 73 - HN LYS+ 34 16.667% * 15.8032% (0.50 0.56 0.15) = 15.803% kept QG1 VAL 82 - HN LYS+ 34 16.667% * 0.9386% (0.84 0.02 0.02) = 0.939% QD1 ILE 79 - HN LYS+ 34 16.667% * 0.5220% (0.47 0.02 0.02) = 0.522% Peak 688 (0.34, 7.73, 118.92 ppm): 2 chemical-shift based assignments, quality = 0.834, support = 4.1, residual support = 7.99: QD2 LEU 31 - HN LYS+ 34 50.000% * 99.5734% (0.84 4.12 8.02) = 99.573% kept HB3 ARG+ 74 - HN LYS+ 34 50.000% * 0.4266% (0.12 0.12 0.02) = 0.427% Peak 689 (2.94, 7.73, 118.92 ppm): 12 chemical-shift based assignments, quality = 0.803, support = 4.11, residual support = 15.5: HD3 LYS+ 33 - HN LYS+ 34 8.333% * 42.6912% (0.85 5.01 18.73) = 42.691% kept HE2 LYS+ 33 - HN LYS+ 34 8.333% * 39.6315% (0.85 4.65 18.73) = 39.632% kept HE3 LYS+ 58 - HN LYS+ 34 8.333% * 6.6331% (0.85 0.78 0.65) = 6.633% kept HB2 ASP- 30 - HN LYS+ 34 8.333% * 4.0110% (0.40 1.01 1.55) = 4.011% kept HB3 PHE 16 - HN LYS+ 34 8.333% * 3.7261% (0.50 0.75 0.02) = 3.726% kept HB2 ASP- 70 - HN LYS+ 34 8.333% * 2.0488% (0.40 0.52 0.02) = 2.049% kept HB3 TYR 107 - HN LYS+ 34 8.333% * 0.6161% (0.68 0.09 0.02) = 0.616% HD3 ARG+ 74 - HN LYS+ 34 8.333% * 0.2425% (0.20 0.12 0.02) = 0.242% HB2 PHE 51 - HN LYS+ 34 8.333% * 0.1414% (0.71 0.02 0.02) = 0.141% HG2 MET 26 - HN LYS+ 34 8.333% * 0.1000% (0.50 0.02 0.02) = 0.100% HB2 ASP- 63 - HN LYS+ 34 8.333% * 0.0792% (0.40 0.02 0.02) = 0.079% HB2 ASP- 55 - HN LYS+ 34 8.333% * 0.0792% (0.40 0.02 0.02) = 0.079% Peak 690 (0.97, 7.73, 118.92 ppm): 5 chemical-shift based assignments, quality = 0.711, support = 1.41, residual support = 1.59: QG2 VAL 43 - HN LYS+ 34 20.000% * 48.4185% (0.88 1.48 1.98) = 48.419% kept QG2 THR 41 - HN LYS+ 34 20.000% * 36.6403% (0.71 1.39 1.25) = 36.640% kept QG1 VAL 43 - HN LYS+ 34 20.000% * 8.0356% (0.14 1.59 1.98) = 8.036% kept HG LEU 57 - HN LYS+ 34 20.000% * 6.1047% (0.20 0.84 0.18) = 6.105% kept HG3 ARG+ 74 - HN LYS+ 34 20.000% * 0.8009% (0.18 0.12 0.02) = 0.801% Peak 691 (4.39, 7.73, 118.92 ppm): 8 chemical-shift based assignments, quality = 0.621, support = 0.887, residual support = 0.529: HA LYS+ 58 - HN LYS+ 34 12.500% * 32.9199% (0.71 1.20 0.65) = 32.920% kept HA VAL 4 - HN LYS+ 34 12.500% * 18.1863% (0.40 1.18 0.62) = 18.186% kept HA ASP- 70 - HN LYS+ 34 12.500% * 16.3914% (0.87 0.49 0.02) = 16.391% kept HA ARG+ 110 - HN LYS+ 34 12.500% * 13.9380% (0.82 0.44 0.02) = 13.938% kept HB THR 42 - HN LYS+ 34 12.500% * 9.3414% (0.20 1.22 2.07) = 9.341% kept HA GLN 56 - HN LYS+ 34 12.500% * 4.8541% (0.47 0.27 0.02) = 4.854% kept HA1 GLY 59 - HN LYS+ 34 12.500% * 4.2759% (0.43 0.26 0.02) = 4.276% kept HB2 SER 67 - HN LYS+ 34 12.500% * 0.0930% (0.12 0.02 0.02) = 0.093% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 692 (3.62, 7.73, 118.92 ppm): 3 chemical-shift based assignments, quality = 0.547, support = 6.33, residual support = 11.5: HA LYS+ 32 - HN LYS+ 34 33.333% * 84.5877% (0.61 7.07 13.57) = 84.588% kept HD3 PRO 17 - HN LYS+ 34 33.333% * 11.4635% (0.22 2.64 0.57) = 11.464% kept HA ALA 24 - HN LYS+ 34 33.333% * 3.9488% (0.18 1.15 0.02) = 3.949% kept Peak 693 (1.34, 7.73, 118.92 ppm): 11 chemical-shift based assignments, quality = 0.84, support = 5.81, residual support = 51.5: HB3 LEU 35 - HN LYS+ 34 9.091% * 79.9439% (0.88 7.12 64.31) = 79.944% kept HG3 LYS+ 58 - HN LYS+ 34 9.091% * 8.2868% (0.71 0.92 0.65) = 8.287% kept HB2 LYS+ 20 - HN LYS+ 34 9.091% * 4.6086% (0.74 0.49 0.58) = 4.609% kept QG2 THR 10 - HN LYS+ 34 9.091% * 3.6336% (0.79 0.36 0.02) = 3.634% kept HG2 LYS+ 20 - HN LYS+ 34 9.091% * 1.9411% (0.64 0.24 0.58) = 1.941% kept QG LYS+ 109 - HN LYS+ 34 9.091% * 0.9572% (0.43 0.17 0.02) = 0.957% QG LYS+ 120 - HN LYS+ 34 9.091% * 0.2244% (0.88 0.02 0.02) = 0.224% HB3 LEU 28 - HN LYS+ 34 9.091% * 0.1879% (0.74 0.02 0.02) = 0.188% HG3 ARG+ 47 - HN LYS+ 34 9.091% * 0.1095% (0.43 0.02 0.02) = 0.109% HB3 LEU 7 - HN LYS+ 34 9.091% * 0.0625% (0.25 0.02 0.02) = 0.063% HB3 LYS+ 21 - HN LYS+ 34 9.091% * 0.0445% (0.18 0.02 0.14) = 0.045% Peak 694 (2.61, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.956, support = 6.33, residual support = 76.6: O QB ASN 29 - HN ASN 29 10.000% * 96.1932% (0.99 10.0 6.52 79.60) = 96.193% kept HE2 LYS+ 32 - HN ASN 29 10.000% * 1.9747% (0.22 1.0 1.83 2.53) = 1.975% kept HB3 ASP- 70 - HN ASN 29 10.000% * 1.3464% (0.28 1.0 1.00 0.02) = 1.346% kept HB3 ASP- 6 - HN ASN 29 10.000% * 0.0971% (0.99 1.0 0.02 0.02) = 0.097% QE LYS+ 99 - HN ASN 29 10.000% * 0.0968% (0.99 1.0 0.02 0.02) = 0.097% HB3 ASP- 75 - HN ASN 29 10.000% * 0.0870% (0.89 1.0 0.02 0.02) = 0.087% HB3 HIS 80 - HN ASN 29 10.000% * 0.0705% (0.72 1.0 0.02 0.02) = 0.070% HB3 ASP- 93 - HN ASN 29 10.000% * 0.0628% (0.64 1.0 0.02 0.02) = 0.063% HB3 TYR 5 - HN ASN 29 10.000% * 0.0472% (0.48 1.0 0.02 0.02) = 0.047% QB MET 102 - HN ASN 29 10.000% * 0.0242% (0.25 1.0 0.02 0.02) = 0.024% Peak 695 (9.35, 9.35, 118.89 ppm): 1 diagonal assignment: HN ASN 29 - HN ASN 29 (0.96) kept Peak 696 (4.33, 9.35, 118.89 ppm): 8 chemical-shift based assignments, quality = 0.668, support = 5.59, residual support = 70.9: O HA ASN 29 - HN ASN 29 12.500% * 87.9498% (0.68 10.0 6.17 79.60) = 87.950% kept HA ALA 65 - HN ASN 29 12.500% * 4.9337% (0.31 1.0 2.50 16.59) = 4.934% kept HA LYS+ 66 - HN ASN 29 12.500% * 3.9514% (0.76 1.0 0.81 2.81) = 3.951% kept HA ASP- 75 - HN ASN 29 12.500% * 2.2375% (0.99 1.0 0.35 0.02) = 2.238% kept HA ASP- 55 - HN ASN 29 12.500% * 0.6483% (0.86 1.0 0.12 0.15) = 0.648% HA SER 95 - HN ASN 29 12.500% * 0.1148% (0.89 1.0 0.02 0.02) = 0.115% HA LYS+ 69 - HN ASN 29 12.500% * 0.1069% (0.83 1.0 0.02 0.02) = 0.107% HA VAL 82 - HN ASN 29 12.500% * 0.0574% (0.45 1.0 0.02 0.02) = 0.057% Peak 697 (3.89, 9.35, 118.89 ppm): 12 chemical-shift based assignments, quality = 0.675, support = 2.3, residual support = 2.7: HB3 SER 27 - HN ASN 29 8.333% * 53.2843% (0.52 3.69 4.85) = 53.284% kept HA LYS+ 33 - HN ASN 29 8.333% * 26.8289% (0.99 0.98 0.22) = 26.829% kept HA VAL 38 - HN ASN 29 8.333% * 9.5328% (0.99 0.35 0.02) = 9.533% kept HB3 SER 67 - HN ASN 29 8.333% * 5.8383% (0.52 0.40 1.00) = 5.838% kept HA2 GLY 76 - HN ASN 29 8.333% * 1.8534% (0.17 0.39 0.02) = 1.853% kept HD3 PRO 23 - HN ASN 29 8.333% * 1.3102% (0.15 0.31 0.02) = 1.310% kept HA LEU 68 - HN ASN 29 8.333% * 0.3548% (0.64 0.02 0.02) = 0.355% HB3 SER 45 - HN ASN 29 8.333% * 0.3548% (0.64 0.02 0.02) = 0.355% HA1 GLY 108 - HN ASN 29 8.333% * 0.2459% (0.45 0.02 0.02) = 0.246% HA VAL 39 - HN ASN 29 8.333% * 0.1525% (0.28 0.02 0.02) = 0.152% QB SER 95 - HN ASN 29 8.333% * 0.1221% (0.22 0.02 0.02) = 0.122% HB THR 41 - HN ASN 29 8.333% * 0.1221% (0.22 0.02 0.02) = 0.122% Peak 698 (3.53, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.986, support = 9.29, residual support = 80.8: HA2 GLY 64 - HN ASN 29 100.000% *100.0000% (0.99 9.29 80.77) = 100.000% kept Peak 699 (1.36, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 5.93, residual support = 48.9: HB3 LEU 28 - HN ASN 29 10.000% * 42.7428% (0.76 7.94 68.26) = 42.743% kept HG LEU 28 - HN ASN 29 10.000% * 28.4437% (0.56 7.13 68.26) = 28.444% kept QG2 THR 10 - HN ASN 29 10.000% * 13.3414% (0.93 2.03 0.90) = 13.341% kept HG3 ARG+ 47 - HN ASN 29 10.000% * 9.9651% (0.99 1.43 1.43) = 9.965% kept HB3 LEU 35 - HN ASN 29 10.000% * 5.0491% (0.37 1.91 0.78) = 5.049% kept QG LYS+ 109 - HN ASN 29 10.000% * 0.1396% (0.99 0.02 0.02) = 0.140% HB3 LEU 7 - HN ASN 29 10.000% * 0.1360% (0.96 0.02 0.02) = 0.136% HB2 LYS+ 20 - HN ASN 29 10.000% * 0.1077% (0.76 0.02 0.02) = 0.108% QG LYS+ 120 - HN ASN 29 10.000% * 0.0529% (0.37 0.02 0.02) = 0.053% QG LYS+ 119 - HN ASN 29 10.000% * 0.0217% (0.15 0.02 0.02) = 0.022% Peak 700 (2.09, 9.35, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.934, support = 7.12, residual support = 61.4: HB2 LEU 28 - HN ASN 29 16.667% * 89.5690% (0.99 7.82 68.26) = 89.569% kept HB2 LEU 31 - HN ASN 29 16.667% * 4.1932% (0.15 2.35 6.31) = 4.193% kept HG3 GLN 56 - HN ASN 29 16.667% * 4.1611% (0.99 0.36 0.02) = 4.161% kept HB2 LYS+ 34 - HN ASN 29 16.667% * 1.4948% (0.25 0.52 0.02) = 1.495% kept HB VAL 38 - HN ASN 29 16.667% * 0.4604% (0.15 0.26 0.02) = 0.460% HB VAL 43 - HN ASN 29 16.667% * 0.1217% (0.52 0.02 0.02) = 0.122% Peak 701 (8.07, 9.35, 118.89 ppm): 7 chemical-shift based assignments, quality = 0.968, support = 5.4, residual support = 20.8: T HN ASP- 30 - HN ASN 29 14.286% * 92.9399% (0.99 10.00 5.74 22.35) = 92.940% kept HN LEU 35 - HN ASN 29 14.286% * 3.4584% (0.60 1.00 1.22 0.78) = 3.458% kept HN ASP- 54 - HN ASN 29 14.286% * 2.8287% (0.86 1.00 0.70 0.12) = 2.829% kept HN LEU 71 - HN ASN 29 14.286% * 0.6509% (0.34 1.00 0.41 0.34) = 0.651% HN PHE 91 - HN ASN 29 14.286% * 0.0640% (0.68 1.00 0.02 0.02) = 0.064% HN VAL 114 - HN ASN 29 14.286% * 0.0418% (0.45 1.00 0.02 0.02) = 0.042% HN THR 106 - HN ASN 29 14.286% * 0.0163% (0.17 1.00 0.02 0.02) = 0.016% Peak 702 (8.30, 9.35, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.449, support = 6.26, residual support = 57.6: T HN LEU 28 - HN ASN 29 16.667% * 84.3472% (0.41 10.00 7.22 68.26) = 84.347% kept HN ASP- 55 - HN ASN 29 16.667% * 8.3657% (0.48 1.00 1.68 0.15) = 8.366% kept HN MET 102 - HN ASN 29 16.667% * 5.8171% (0.99 1.00 0.57 0.02) = 5.817% kept HN VAL 39 - HN ASN 29 16.667% * 1.2885% (0.48 1.00 0.26 0.02) = 1.289% kept HN SER 103 - HN ASN 29 16.667% * 0.1244% (0.60 1.00 0.02 0.02) = 0.124% HN GLN 56 - HN ASN 29 16.667% * 0.0570% (0.28 1.00 0.02 0.02) = 0.057% Peak 703 (4.69, 9.35, 118.89 ppm): 5 chemical-shift based assignments, quality = 0.891, support = 3.23, residual support = 3.81: HA SER 27 - HN ASN 29 20.000% * 76.0273% (0.94 3.82 4.85) = 76.027% kept HA ASP- 63 - HN ASN 29 20.000% * 23.1714% (0.76 1.44 0.54) = 23.171% kept HA ASN 88 - HN ASN 29 20.000% * 0.3654% (0.86 0.02 0.02) = 0.365% HA MET 18 - HN ASN 29 20.000% * 0.3059% (0.72 0.02 0.02) = 0.306% HA ASP- 52 - HN ASN 29 20.000% * 0.1300% (0.31 0.02 0.02) = 0.130% Peak 704 (0.52, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.722, support = 7.13, residual support = 68.3: QD1 LEU 28 - HN ASN 29 100.000% *100.0000% (0.72 7.13 68.26) = 100.000% kept Peak 705 (0.82, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.428, support = 4.79, residual support = 37.2: QD2 LEU 28 - HN ASN 29 10.000% * 54.3825% (0.25 8.00 68.26) = 54.382% kept HG LEU 71 - HN ASN 29 10.000% * 25.5708% (0.68 1.37 0.34) = 25.571% kept QD2 LEU 61 - HN ASN 29 10.000% * 8.8895% (0.92 0.35 0.02) = 8.889% kept QG2 VAL 39 - HN ASN 29 10.000% * 5.8774% (0.28 0.78 0.02) = 5.877% kept QG2 VAL 84 - HN ASN 29 10.000% * 4.1638% (0.48 0.31 0.02) = 4.164% kept QD1 ILE 9 - HN ASN 29 10.000% * 0.4638% (0.17 0.10 0.02) = 0.464% QG2 ILE 79 - HN ASN 29 10.000% * 0.2869% (0.52 0.02 0.02) = 0.287% QG2 ILE 9 - HN ASN 29 10.000% * 0.1360% (0.25 0.02 0.02) = 0.136% QG1 VAL 84 - HN ASN 29 10.000% * 0.1214% (0.22 0.02 0.02) = 0.121% QD2 LEU 7 - HN ASN 29 10.000% * 0.1079% (0.20 0.02 0.02) = 0.108% Peak 706 (5.20, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.153, support = 0.02, residual support = 0.02: HA LEU 50 - HN ASN 29 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 707 (7.49, 9.35, 118.89 ppm): 1 chemical-shift based assignment, quality = 0.523, support = 6.52, residual support = 79.6: T HD21 ASN 29 - HN ASN 29 100.000% *100.0000% (0.52 10.00 6.52 79.60) = 100.000% kept Peak 708 (2.91, 9.35, 118.89 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 2.56, residual support = 14.8: HB2 ASP- 30 - HN ASN 29 10.000% * 65.5520% (0.96 3.54 22.35) = 65.552% kept HB2 ASP- 63 - HN ASN 29 10.000% * 17.6643% (0.96 0.95 0.54) = 17.664% kept HB2 ASP- 54 - HN ASN 29 10.000% * 4.5336% (0.76 0.31 0.12) = 4.534% kept HE3 LYS+ 33 - HN ASN 29 10.000% * 4.3800% (0.72 0.31 0.22) = 4.380% kept HD3 LYS+ 33 - HN ASN 29 10.000% * 3.6914% (0.20 0.97 0.22) = 3.691% kept HB2 ASP- 70 - HN ASN 29 10.000% * 2.1890% (0.96 0.12 0.02) = 2.189% kept HE2 LYS+ 33 - HN ASN 29 10.000% * 1.1937% (0.20 0.31 0.22) = 1.194% kept HD3 ARG+ 74 - HN ASN 29 10.000% * 0.3760% (0.97 0.02 0.02) = 0.376% HB3 PHE 16 - HN ASN 29 10.000% * 0.3441% (0.89 0.02 0.02) = 0.344% HE3 LYS+ 58 - HN ASN 29 10.000% * 0.0759% (0.20 0.02 0.02) = 0.076% Peak 709 (3.94, 8.34, 118.89 ppm): 6 chemical-shift based assignments, quality = 0.908, support = 1.57, residual support = 1.43: O QA GLY 87 - HN ASN 88 16.667% * 96.5551% (0.92 10.0 1.61 1.48) = 96.555% kept QA GLY 86 - HN ASN 88 16.667% * 3.1465% (0.76 1.0 0.63 0.02) = 3.146% kept HA GLU- 36 - HN ASN 88 16.667% * 0.1232% (0.94 1.0 0.02 0.02) = 0.123% HA LEU 28 - HN ASN 88 16.667% * 0.0634% (0.48 1.0 0.02 0.02) = 0.063% HD3 PRO 23 - HN ASN 88 16.667% * 0.0584% (0.44 1.0 0.02 0.02) = 0.058% HA2 GLY 76 - HN ASN 88 16.667% * 0.0535% (0.41 1.0 0.02 1.16) = 0.054% Peak 710 (2.77, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.99, support = 3.8, residual support = 31.7: O QB ASN 88 - HN ASN 88 33.333% * 99.8478% (0.99 10.0 3.80 31.79) = 99.848% kept HB2 ASP- 6 - HN ASN 88 33.333% * 0.0996% (0.99 1.0 0.02 0.02) = 0.100% HG2 GLU- 36 - HN ASN 88 33.333% * 0.0525% (0.52 1.0 0.02 0.02) = 0.053% Peak 711 (8.34, 8.34, 118.89 ppm): 1 diagonal assignment: HN ASN 88 - HN ASN 88 (0.92) kept Peak 712 (4.71, 8.34, 118.89 ppm): 4 chemical-shift based assignments, quality = 0.749, support = 3.42, residual support = 31.2: O HA ASN 88 - HN ASN 88 25.000% * 98.2265% (0.76 10.0 3.47 31.79) = 98.227% kept HA SER 27 - HN ASN 88 25.000% * 1.5379% (0.28 1.0 0.86 0.66) = 1.538% kept HA ASP- 52 - HN ASN 88 25.000% * 0.1240% (0.96 1.0 0.02 0.02) = 0.124% HA ASP- 63 - HN ASN 88 25.000% * 0.1115% (0.86 1.0 0.02 0.02) = 0.111% Peak 714 (-1.14, 8.34, 118.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 715 (8.50, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.967, support = 0.987, residual support = 4.18: HN ASN 12 - HN ASN 88 33.333% * 49.0229% (0.99 1.27 8.25) = 49.023% kept HN GLU- 60 - HN ASN 88 33.333% * 29.3152% (0.94 0.80 0.37) = 29.315% kept HN LEU 68 - HN ASN 88 33.333% * 21.6619% (0.96 0.58 0.12) = 21.662% kept Peak 716 (7.62, 8.34, 118.89 ppm): 5 chemical-shift based assignments, quality = 0.975, support = 3.15, residual support = 31.3: T HD21 ASN 88 - HN ASN 88 20.000% * 98.5866% (0.98 10.00 3.19 31.79) = 98.587% kept HN TYR 77 - HN ASN 88 20.000% * 1.2791% (0.44 1.00 0.57 1.01) = 1.279% kept HN PHE 16 - HN ASN 88 20.000% * 0.0892% (0.89 1.00 0.02 0.02) = 0.089% HN ASP- 75 - HN ASN 88 20.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.028% HE21 GLN 56 - HN ASN 88 20.000% * 0.0174% (0.17 1.00 0.02 0.02) = 0.017% Peak 717 (4.63, 7.63, 118.84 ppm): 7 chemical-shift based assignments, quality = 0.486, support = 3.84, residual support = 37.6: O HA ASP- 15 - HN PHE 16 14.286% * 80.7535% (0.49 10.0 3.58 17.86) = 80.754% kept HA PRO 17 - HN PHE 16 14.286% * 19.0663% (0.47 1.0 4.98 121.33) = 19.066% kept HA THR 42 - HN PHE 16 14.286% * 0.0524% (0.32 1.0 0.02 0.02) = 0.052% HA ARG+ 47 - HN PHE 16 14.286% * 0.0491% (0.30 1.0 0.02 0.02) = 0.049% HA SER 67 - HN PHE 16 14.286% * 0.0304% (0.18 1.0 0.02 0.14) = 0.030% HA LEU 61 - HN PHE 16 14.286% * 0.0304% (0.18 1.0 0.02 0.02) = 0.030% HA TRP 117 - HN PHE 16 14.286% * 0.0180% (0.11 1.0 0.02 0.02) = 0.018% Peak 718 (2.92, 7.63, 118.84 ppm): 12 chemical-shift based assignments, quality = 0.481, support = 5.67, residual support = 102.7: O HB3 PHE 16 - HN PHE 16 8.333% * 93.1463% (0.49 10.0 6.05 110.29) = 93.146% kept HB2 ASP- 54 - HN PHE 16 8.333% * 2.2003% (0.28 1.0 0.83 0.15) = 2.200% kept HD3 ARG+ 74 - HN PHE 16 8.333% * 2.1335% (0.43 1.0 0.52 0.02) = 2.133% kept HB2 ASP- 63 - HN PHE 16 8.333% * 1.2298% (0.49 1.0 0.26 0.02) = 1.230% kept HB2 ASP- 70 - HN PHE 16 8.333% * 1.0197% (0.49 1.0 0.22 0.02) = 1.020% kept HB2 ASP- 30 - HN PHE 16 8.333% * 0.0938% (0.49 1.0 0.02 0.02) = 0.094% HE3 LYS+ 33 - HN PHE 16 8.333% * 0.0494% (0.26 1.0 0.02 0.16) = 0.049% HD3 LYS+ 33 - HN PHE 16 8.333% * 0.0321% (0.17 1.0 0.02 0.16) = 0.032% HE2 LYS+ 33 - HN PHE 16 8.333% * 0.0321% (0.17 1.0 0.02 0.16) = 0.032% HE3 LYS+ 58 - HN PHE 16 8.333% * 0.0321% (0.17 1.0 0.02 0.02) = 0.032% HB2 PHE 51 - HN PHE 16 8.333% * 0.0165% (0.09 1.0 0.02 0.02) = 0.016% HB3 TYR 107 - HN PHE 16 8.333% * 0.0145% (0.08 1.0 0.02 0.02) = 0.015% Peak 719 (8.44, 7.63, 118.84 ppm): 5 chemical-shift based assignments, quality = 0.318, support = 2.97, residual support = 11.1: T HN ASP- 15 - HN PHE 16 20.000% * 57.7407% (0.34 10.00 4.00 17.86) = 57.741% kept T HN ALA 13 - HN PHE 16 20.000% * 41.0423% (0.30 10.00 1.61 1.81) = 41.042% kept HN SER 95 - HN PHE 16 20.000% * 0.6226% (0.28 1.00 0.26 0.02) = 0.623% HN LYS+ 69 - HN PHE 16 20.000% * 0.5815% (0.28 1.00 0.24 0.02) = 0.582% HN GLU- 89 - HN PHE 16 20.000% * 0.0130% (0.08 1.00 0.02 0.02) = 0.013% Peak 720 (5.00, 7.63, 118.84 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 6.19, residual support = 110.3: O HA PHE 16 - HN PHE 16 100.000% *100.0000% (0.41 10.0 6.19 110.29) = 100.000% kept Peak 721 (7.63, 7.63, 118.84 ppm): 1 diagonal assignment: HN PHE 16 - HN PHE 16 (0.49) kept Peak 722 (2.48, 7.63, 118.84 ppm): 5 chemical-shift based assignments, quality = 0.462, support = 3.39, residual support = 11.4: QB ASP- 15 - HN PHE 16 20.000% * 56.0071% (0.48 4.18 17.86) = 56.007% kept HB3 ASP- 90 - HN PHE 16 20.000% * 35.1380% (0.44 2.86 4.07) = 35.138% kept HB3 ASP- 54 - HN PHE 16 20.000% * 7.6328% (0.48 0.57 0.15) = 7.633% kept HB3 ASP- 83 - HN PHE 16 20.000% * 0.7364% (0.08 0.35 0.02) = 0.736% HB3 ASP- 63 - HN PHE 16 20.000% * 0.4856% (0.07 0.26 0.02) = 0.486% Peak 723 (3.15, 7.63, 118.84 ppm): 2 chemical-shift based assignments, quality = 0.455, support = 5.79, residual support = 110.3: O HB2 PHE 16 - HN PHE 16 50.000% * 99.9853% (0.45 10.0 5.79 110.29) = 99.985% kept HA VAL 73 - HN PHE 16 50.000% * 0.0147% (0.07 1.0 0.02 0.02) = 0.015% Peak 724 (1.13, 7.63, 118.84 ppm): 9 chemical-shift based assignments, quality = 0.445, support = 2.06, residual support = 2.86: QG2 THR 14 - HN PHE 16 11.111% * 53.4090% (0.44 2.81 3.87) = 53.409% kept HG3 ARG+ 78 - HN PHE 16 11.111% * 32.7859% (0.48 1.60 2.35) = 32.786% kept HB3 LEU 68 - HN PHE 16 11.111% * 7.2702% (0.48 0.36 0.13) = 7.270% kept QG2 THR 2 - HN PHE 16 11.111% * 4.4983% (0.43 0.24 0.39) = 4.498% kept HG2 ARG+ 74 - HN PHE 16 11.111% * 0.8938% (0.10 0.21 0.02) = 0.894% QG2 THR 10 - HN PHE 16 11.111% * 0.6867% (0.18 0.09 0.02) = 0.687% HB3 LYS+ 20 - HN PHE 16 11.111% * 0.3077% (0.36 0.02 0.02) = 0.308% HG3 LYS+ 20 - HN PHE 16 11.111% * 0.0742% (0.09 0.02 0.02) = 0.074% QG2 THR 111 - HN PHE 16 11.111% * 0.0742% (0.09 0.02 0.02) = 0.074% Peak 725 (7.28, 7.63, 118.84 ppm): 4 chemical-shift based assignments, quality = 0.356, support = 5.4, residual support = 73.2: QD PHE 16 - HN PHE 16 25.000% * 66.2526% (0.32 7.30 110.29) = 66.253% kept QE PHE 91 - HN PHE 16 25.000% * 25.6950% (0.44 2.04 0.43) = 25.695% kept HN ASP- 63 - HN PHE 16 25.000% * 5.9910% (0.36 0.59 0.02) = 5.991% kept HE1 HIS 80 - HN PHE 16 25.000% * 2.0614% (0.47 0.16 0.10) = 2.061% kept Peak 726 (4.17, 7.63, 118.84 ppm): 9 chemical-shift based assignments, quality = 0.439, support = 1.37, residual support = 2.73: HB THR 14 - HN PHE 16 11.111% * 70.2014% (0.47 1.84 3.87) = 70.201% kept HA GLU- 89 - HN PHE 16 11.111% * 14.1443% (0.48 0.36 0.02) = 14.144% kept HA LEU 37 - HN PHE 16 11.111% * 5.3043% (0.48 0.13 0.02) = 5.304% kept HA THR 2 - HN PHE 16 11.111% * 2.9729% (0.12 0.30 0.39) = 2.973% kept HA1 GLY 76 - HN PHE 16 11.111% * 2.8976% (0.14 0.26 0.02) = 2.898% kept HA VAL 84 - HN PHE 16 11.111% * 2.6119% (0.39 0.08 0.02) = 2.612% kept HA LYS+ 118 - HN PHE 16 11.111% * 0.7442% (0.45 0.02 0.02) = 0.744% HA GLU- 98 - HN PHE 16 11.111% * 0.6993% (0.43 0.02 0.02) = 0.699% HA THR 85 - HN PHE 16 11.111% * 0.4242% (0.26 0.02 0.02) = 0.424% Peak 727 (4.49, 7.63, 118.84 ppm): 8 chemical-shift based assignments, quality = 0.431, support = 1.81, residual support = 3.11: HA THR 14 - HN PHE 16 12.500% * 51.3349% (0.44 2.73 3.87) = 51.335% kept HA ASP- 90 - HN PHE 16 12.500% * 19.6024% (0.49 0.94 4.07) = 19.602% kept HA ALA 13 - HN PHE 16 12.500% * 17.5527% (0.39 1.05 1.81) = 17.553% kept HA THR 62 - HN PHE 16 12.500% * 5.4497% (0.49 0.26 0.02) = 5.450% kept HA ASP- 44 - HN PHE 16 12.500% * 4.5002% (0.20 0.52 0.15) = 4.500% kept HA ASP- 93 - HN PHE 16 12.500% * 1.0677% (0.30 0.08 0.02) = 1.068% kept HA MET 96 - HN PHE 16 12.500% * 0.3044% (0.36 0.02 0.14) = 0.304% HB THR 11 - HN PHE 16 12.500% * 0.1879% (0.22 0.02 0.02) = 0.188% Peak 729 (-1.14, 7.63, 118.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 730 (4.86, 7.63, 118.84 ppm): 4 chemical-shift based assignments, quality = 0.439, support = 0.207, residual support = 0.264: HA ASP- 54 - HN PHE 16 25.000% * 62.9177% (0.47 0.26 0.15) = 62.918% kept HA ILE 79 - HN PHE 16 25.000% * 29.7909% (0.39 0.14 0.57) = 29.791% kept HA ASP- 83 - HN PHE 16 25.000% * 4.9786% (0.48 0.02 0.02) = 4.979% kept HA THR 10 - HN PHE 16 25.000% * 2.3128% (0.22 0.02 0.02) = 2.313% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 731 (1.85, 8.62, 118.62 ppm): 13 chemical-shift based assignments, quality = 0.828, support = 2.53, residual support = 13.7: O HB VAL 82 - HN VAL 82 7.692% * 84.2972% (0.88 10.0 2.80 16.26) = 84.297% kept HB2 LEU 50 - HN VAL 82 7.692% * 5.2016% (0.61 1.0 1.78 0.02) = 5.202% kept HB2 LYS+ 58 - HN VAL 82 7.692% * 3.6808% (0.64 1.0 1.19 0.47) = 3.681% kept HG2 LYS+ 32 - HN VAL 82 7.692% * 2.7002% (0.50 1.0 1.12 0.02) = 2.700% kept QB LYS+ 32 - HN VAL 82 7.692% * 1.9547% (0.88 1.0 0.46 0.02) = 1.955% kept QB GLU- 60 - HN VAL 82 7.692% * 0.7034% (0.40 1.0 0.37 0.02) = 0.703% HB3 LYS+ 58 - HN VAL 82 7.692% * 0.6228% (0.15 1.0 0.86 0.47) = 0.623% HG LEU 35 - HN VAL 82 7.692% * 0.3795% (0.18 1.0 0.45 0.02) = 0.380% QG2 THR 10 - HN VAL 82 7.692% * 0.3097% (0.12 1.0 0.52 0.02) = 0.310% HG3 PRO 17 - HN VAL 82 7.692% * 0.0834% (0.87 1.0 0.02 0.02) = 0.083% HB2 LYS+ 69 - HN VAL 82 7.692% * 0.0350% (0.36 1.0 0.02 0.02) = 0.035% HB2 LEU 35 - HN VAL 82 7.692% * 0.0168% (0.18 1.0 0.02 0.02) = 0.017% QB GLU- 98 - HN VAL 82 7.692% * 0.0149% (0.16 1.0 0.02 0.02) = 0.015% Peak 732 (0.69, 8.62, 118.62 ppm): 7 chemical-shift based assignments, quality = 0.569, support = 2.91, residual support = 12.2: QG1 VAL 82 - HN VAL 82 14.286% * 74.6594% (0.68 3.56 16.26) = 74.659% kept QG2 VAL 73 - HN VAL 82 14.286% * 9.1385% (0.30 0.98 0.10) = 9.139% kept QD1 LEU 31 - HN VAL 82 14.286% * 7.4346% (0.16 1.55 0.13) = 7.435% kept QD1 LEU 57 - HN VAL 82 14.286% * 6.2646% (0.27 0.74 0.25) = 6.265% kept QD1 ILE 79 - HN VAL 82 14.286% * 2.1966% (0.27 0.26 0.02) = 2.197% kept QG2 VAL 4 - HN VAL 82 14.286% * 0.1694% (0.27 0.02 0.02) = 0.169% QG1 VAL 4 - HN VAL 82 14.286% * 0.1369% (0.22 0.02 0.02) = 0.137% Peak 733 (5.24, 8.62, 118.62 ppm): 3 chemical-shift based assignments, quality = 0.869, support = 2.1, residual support = 6.43: O HA ALA 81 - HN VAL 82 33.333% * 95.0598% (0.88 10.0 2.17 6.77) = 95.060% kept HA LEU 50 - HN VAL 82 33.333% * 3.1174% (0.64 1.0 0.90 0.02) = 3.117% kept HA TYR 22 - HN VAL 82 33.333% * 1.8228% (0.71 1.0 0.47 0.02) = 1.823% kept Peak 734 (8.61, 8.62, 118.62 ppm): 1 diagonal assignment: HN VAL 82 - HN VAL 82 (0.77) kept Peak 735 (1.07, 8.62, 118.62 ppm): 5 chemical-shift based assignments, quality = 0.776, support = 1.93, residual support = 5.35: QB ALA 81 - HN VAL 82 20.000% * 78.9632% (0.88 2.29 6.77) = 78.963% kept HB3 LEU 50 - HN VAL 82 20.000% * 12.6066% (0.50 0.64 0.02) = 12.607% kept QG2 THR 10 - HN VAL 82 20.000% * 4.1211% (0.20 0.52 0.02) = 4.121% kept HG3 LYS+ 32 - HN VAL 82 20.000% * 3.9153% (0.25 0.40 0.02) = 3.915% kept QD2 LEU 71 - HN VAL 82 20.000% * 0.3937% (0.50 0.02 0.02) = 0.394% Peak 737 (9.06, 8.62, 118.62 ppm): 1 chemical-shift based assignment, quality = 0.87, support = 7.26, residual support = 21.5: T HN ARG+ 47 - HN VAL 82 100.000% *100.0000% (0.87 10.00 7.26 21.51) = 100.000% kept Peak 738 (4.31, 8.62, 118.62 ppm): 8 chemical-shift based assignments, quality = 0.88, support = 3.43, residual support = 16.0: O HA VAL 82 - HN VAL 82 12.500% * 98.5071% (0.89 10.0 3.48 16.26) = 98.507% kept HA ASP- 55 - HN VAL 82 12.500% * 1.2184% (0.64 1.0 0.34 0.02) = 1.218% kept HB2 SER 27 - HN VAL 82 12.500% * 0.0717% (0.64 1.0 0.02 0.02) = 0.072% HA SER 95 - HN VAL 82 12.500% * 0.0678% (0.61 1.0 0.02 0.02) = 0.068% HA ASP- 75 - HN VAL 82 12.500% * 0.0481% (0.43 1.0 0.02 0.02) = 0.048% HA LYS+ 109 - HN VAL 82 12.500% * 0.0443% (0.40 1.0 0.02 0.02) = 0.044% HA THR 111 - HN VAL 82 12.500% * 0.0274% (0.25 1.0 0.02 0.02) = 0.027% HA LYS+ 69 - HN VAL 82 12.500% * 0.0152% (0.14 1.0 0.02 0.02) = 0.015% Peak 740 (0.86, 8.62, 118.62 ppm): 12 chemical-shift based assignments, quality = 0.643, support = 1.41, residual support = 2.32: QG1 VAL 84 - HN VAL 82 8.333% * 23.8943% (0.71 1.67 5.09) = 23.894% kept QD1 ILE 9 - HN VAL 82 8.333% * 21.7898% (0.77 1.41 0.15) = 21.790% kept QG2 VAL 84 - HN VAL 82 8.333% * 18.2095% (0.43 2.10 5.09) = 18.209% kept QG2 VAL 39 - HN VAL 82 8.333% * 17.1610% (0.64 1.33 0.79) = 17.161% kept QD1 LEU 50 - HN VAL 82 8.333% * 9.5240% (0.74 0.64 0.02) = 9.524% kept QG2 ILE 9 - HN VAL 82 8.333% * 4.4733% (0.68 0.33 0.15) = 4.473% kept QG2 ILE 79 - HN VAL 82 8.333% * 3.8400% (0.40 0.48 0.02) = 3.840% kept QD2 LEU 37 - HN VAL 82 8.333% * 0.3557% (0.89 0.02 0.02) = 0.356% QD1 LEU 68 - HN VAL 82 8.333% * 0.3557% (0.89 0.02 0.02) = 0.356% QD1 LEU 7 - HN VAL 82 8.333% * 0.2162% (0.54 0.02 0.02) = 0.216% HG LEU 71 - HN VAL 82 8.333% * 0.1100% (0.27 0.02 0.02) = 0.110% QG1 VAL 114 - HN VAL 82 8.333% * 0.0705% (0.18 0.02 0.02) = 0.071% Peak 741 (2.01, 8.62, 118.62 ppm): 14 chemical-shift based assignments, quality = 0.793, support = 2.1, residual support = 4.53: HG3 MET 46 - HN VAL 82 7.143% * 49.5902% (0.89 3.04 8.67) = 49.590% kept HB ILE 9 - HN VAL 82 7.143% * 21.1666% (0.84 1.37 0.15) = 21.167% kept HB2 GLU- 19 - HN VAL 82 7.143% * 17.8189% (0.64 1.50 1.12) = 17.819% kept HB ILE 79 - HN VAL 82 7.143% * 4.5772% (0.54 0.46 0.02) = 4.577% kept HG3 GLU- 60 - HN VAL 82 7.143% * 3.6829% (0.82 0.24 0.02) = 3.683% kept QB MET 18 - HN VAL 82 7.143% * 1.7389% (0.40 0.24 0.02) = 1.739% kept HB3 LYS+ 34 - HN VAL 82 7.143% * 0.3261% (0.89 0.02 0.02) = 0.326% QG MET 102 - HN VAL 82 7.143% * 0.2835% (0.77 0.02 0.02) = 0.284% HB3 MET 26 - HN VAL 82 7.143% * 0.1983% (0.54 0.02 0.02) = 0.198% QB LYS+ 99 - HN VAL 82 7.143% * 0.1983% (0.54 0.02 0.02) = 0.198% HB VAL 114 - HN VAL 82 7.143% * 0.1720% (0.47 0.02 0.02) = 0.172% HB VAL 97 - HN VAL 82 7.143% * 0.1009% (0.27 0.02 0.02) = 0.101% QG MET 96 - HN VAL 82 7.143% * 0.0815% (0.22 0.02 0.02) = 0.082% HG2 PRO 17 - HN VAL 82 7.143% * 0.0647% (0.18 0.02 0.02) = 0.065% Peak 742 (5.10, 8.62, 118.62 ppm): 2 chemical-shift based assignments, quality = 0.583, support = 2.66, residual support = 7.84: HA MET 46 - HN VAL 82 50.000% * 90.4839% (0.61 2.88 8.67) = 90.484% kept HA THR 11 - HN VAL 82 50.000% * 9.5161% (0.33 0.56 0.02) = 9.516% kept Peak 743 (1.58, 8.62, 118.62 ppm): 11 chemical-shift based assignments, quality = 0.789, support = 1.58, residual support = 8.83: HG2 ARG+ 47 - HN VAL 82 9.091% * 38.3469% (0.89 2.50 21.51) = 38.347% kept HB3 GLN 49 - HN VAL 82 9.091% * 16.1087% (0.57 1.62 2.70) = 16.109% kept QD LYS+ 58 - HN VAL 82 9.091% * 14.0381% (0.88 0.92 0.47) = 14.038% kept HB2 LEU 57 - HN VAL 82 9.091% * 12.7256% (0.87 0.85 0.25) = 12.726% kept HB3 LYS+ 58 - HN VAL 82 9.091% * 10.3831% (0.69 0.86 0.47) = 10.383% kept QG2 THR 10 - HN VAL 82 9.091% * 6.2804% (0.69 0.52 0.02) = 6.280% kept QD LYS+ 66 - HN VAL 82 9.091% * 1.3151% (0.54 0.14 0.02) = 1.315% kept QB ARG+ 115 - HN VAL 82 9.091% * 0.3065% (0.89 0.02 0.02) = 0.307% HG3 LYS+ 34 - HN VAL 82 9.091% * 0.2755% (0.80 0.02 0.02) = 0.275% QD LYS+ 69 - HN VAL 82 9.091% * 0.1153% (0.33 0.02 0.02) = 0.115% HB3 LEU 37 - HN VAL 82 9.091% * 0.1048% (0.30 0.02 0.02) = 0.105% Peak 744 (1.32, 8.62, 118.62 ppm): 10 chemical-shift based assignments, quality = 0.64, support = 1.21, residual support = 1.59: HG2 LYS+ 20 - HN VAL 82 10.000% * 26.3639% (0.89 1.08 1.90) = 26.364% kept HG3 LYS+ 58 - HN VAL 82 10.000% * 19.3480% (0.87 0.80 0.47) = 19.348% kept HG12 ILE 48 - HN VAL 82 10.000% * 17.3268% (0.25 2.54 4.22) = 17.327% kept HB3 LYS+ 21 - HN VAL 82 10.000% * 12.6591% (0.57 0.80 0.25) = 12.659% kept HB2 LYS+ 20 - HN VAL 82 10.000% * 12.1430% (0.30 1.45 1.90) = 12.143% kept QG2 THR 10 - HN VAL 82 10.000% * 11.1563% (0.77 0.52 0.02) = 11.156% kept QG LYS+ 120 - HN VAL 82 10.000% * 0.3565% (0.64 0.02 0.02) = 0.356% HB3 LEU 35 - HN VAL 82 10.000% * 0.3565% (0.64 0.02 0.02) = 0.356% HB3 LEU 28 - HN VAL 82 10.000% * 0.1674% (0.30 0.02 0.02) = 0.167% QG LYS+ 92 - HN VAL 82 10.000% * 0.1224% (0.22 0.02 0.02) = 0.122% Peak 745 (8.75, 8.62, 118.62 ppm): 2 chemical-shift based assignments, quality = 0.367, support = 2.06, residual support = 1.87: HN LYS+ 20 - HN VAL 82 50.000% * 98.6098% (0.36 2.09 1.90) = 98.610% kept HN LYS+ 32 - HN VAL 82 50.000% * 1.3902% (0.54 0.02 0.02) = 1.390% kept Peak 746 (2.41, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.458, support = 3.47, residual support = 24.5: O HB3 ASP- 55 - HN ASP- 55 50.000% * 98.9904% (0.46 10.0 3.51 24.75) = 98.990% kept HG3 MET 26 - HN ASP- 55 50.000% * 1.0096% (0.63 1.0 0.15 0.02) = 1.010% kept Peak 747 (4.33, 8.28, 118.51 ppm): 9 chemical-shift based assignments, quality = 0.659, support = 3.57, residual support = 24.3: O HA ASP- 55 - HN ASP- 55 11.111% * 98.2982% (0.66 10.0 3.63 24.75) = 98.298% kept HA ASN 29 - HN ASP- 55 11.111% * 1.1246% (0.69 1.0 0.22 0.15) = 1.125% kept HA ASP- 75 - HN ASP- 55 11.111% * 0.1217% (0.82 1.0 0.02 0.02) = 0.122% HA LYS+ 69 - HN ASP- 55 11.111% * 0.1187% (0.80 1.0 0.02 0.02) = 0.119% HA LYS+ 66 - HN ASP- 55 11.111% * 0.1116% (0.75 1.0 0.02 0.02) = 0.112% HA SER 95 - HN ASP- 55 11.111% * 0.1030% (0.69 1.0 0.02 0.02) = 0.103% HA ALA 65 - HN ASP- 55 11.111% * 0.0529% (0.36 1.0 0.02 0.02) = 0.053% HA VAL 82 - HN ASP- 55 11.111% * 0.0439% (0.30 1.0 0.02 0.02) = 0.044% HB2 SER 67 - HN ASP- 55 11.111% * 0.0255% (0.17 1.0 0.02 0.02) = 0.025% Peak 748 (8.08, 8.28, 118.51 ppm): 9 chemical-shift based assignments, quality = 0.745, support = 4.74, residual support = 9.23: T HN ASP- 54 - HN ASP- 55 11.111% * 60.8656% (0.87 10.00 6.53 14.55) = 60.866% kept T HN LEU 71 - HN ASP- 55 11.111% * 38.7790% (0.56 10.00 1.97 0.95) = 38.779% kept T HN PHE 91 - HN ASP- 55 11.111% * 0.2284% (0.33 10.00 0.02 0.02) = 0.228% HN ASP- 30 - HN ASP- 55 11.111% * 0.0508% (0.72 1.00 0.02 0.02) = 0.051% HN THR 106 - HN ASP- 55 11.111% * 0.0250% (0.36 1.00 0.02 0.02) = 0.025% HN LEU 35 - HN ASP- 55 11.111% * 0.0188% (0.27 1.00 0.02 0.02) = 0.019% HN VAL 114 - HN ASP- 55 11.111% * 0.0120% (0.17 1.00 0.02 0.02) = 0.012% HN THR 2 - HN ASP- 55 11.111% * 0.0120% (0.17 1.00 0.02 0.02) = 0.012% HN LYS+ 119 - HN ASP- 55 11.111% * 0.0082% (0.12 1.00 0.02 0.02) = 0.008% Peak 749 (8.28, 8.28, 118.51 ppm): 1 diagonal assignment: HN ASP- 55 - HN ASP- 55 (0.84) kept Peak 750 (4.84, 8.28, 118.51 ppm): 5 chemical-shift based assignments, quality = 0.386, support = 2.97, residual support = 14.5: O HA ASP- 54 - HN ASP- 55 20.000% * 99.4091% (0.39 10.0 2.99 14.55) = 99.409% kept HA THR 10 - HN ASP- 55 20.000% * 0.2097% (0.82 1.0 0.02 0.02) = 0.210% HA ASN 12 - HN ASP- 55 20.000% * 0.1989% (0.78 1.0 0.02 0.02) = 0.199% HA ILE 79 - HN ASP- 55 20.000% * 0.1434% (0.56 1.0 0.02 0.02) = 0.143% HA ASP- 83 - HN ASP- 55 20.000% * 0.0388% (0.15 1.0 0.02 0.02) = 0.039% Peak 751 (3.77, 8.28, 118.51 ppm): 3 chemical-shift based assignments, quality = 0.775, support = 3.07, residual support = 13.1: HA2 GLY 53 - HN ASP- 55 33.333% * 99.6936% (0.78 3.08 13.13) = 99.694% kept HA2 GLY 40 - HN ASP- 55 33.333% * 0.1800% (0.22 0.02 0.02) = 0.180% HA2 GLY 108 - HN ASP- 55 33.333% * 0.1264% (0.15 0.02 0.02) = 0.126% Peak 752 (4.00, 8.28, 118.51 ppm): 3 chemical-shift based assignments, quality = 0.856, support = 3.05, residual support = 13.0: HA1 GLY 53 - HN ASP- 55 33.333% * 98.9781% (0.87 3.08 13.13) = 98.978% kept HA VAL 97 - HN ASP- 55 33.333% * 0.6313% (0.85 0.02 0.02) = 0.631% HA VAL 114 - HN ASP- 55 33.333% * 0.3906% (0.53 0.02 0.02) = 0.391% Peak 753 (2.94, 8.28, 118.51 ppm): 12 chemical-shift based assignments, quality = 0.455, support = 3.37, residual support = 21.3: O HB2 ASP- 55 - HN ASP- 55 8.333% * 84.5018% (0.42 10.0 3.72 24.75) = 84.502% kept HB2 PHE 51 - HN ASP- 55 8.333% * 12.6362% (0.72 1.0 1.74 2.86) = 12.636% kept HB2 ASP- 70 - HN ASP- 55 8.333% * 1.8388% (0.36 1.0 0.52 0.11) = 1.839% kept HE3 LYS+ 58 - HN ASP- 55 8.333% * 0.1702% (0.85 1.0 0.02 0.02) = 0.170% HE2 LYS+ 33 - HN ASP- 55 8.333% * 0.1702% (0.85 1.0 0.02 0.02) = 0.170% HD3 LYS+ 33 - HN ASP- 55 8.333% * 0.1702% (0.85 1.0 0.02 0.02) = 0.170% HB3 TYR 107 - HN ASP- 55 8.333% * 0.1390% (0.69 1.0 0.02 0.02) = 0.139% HG2 MET 26 - HN ASP- 55 8.333% * 0.1053% (0.53 1.0 0.02 0.02) = 0.105% HB3 PHE 16 - HN ASP- 55 8.333% * 0.0913% (0.46 1.0 0.02 0.02) = 0.091% HB2 ASP- 30 - HN ASP- 55 8.333% * 0.0714% (0.36 1.0 0.02 0.02) = 0.071% HB2 ASP- 63 - HN ASP- 55 8.333% * 0.0714% (0.36 1.0 0.02 0.02) = 0.071% HD3 ARG+ 74 - HN ASP- 55 8.333% * 0.0344% (0.17 1.0 0.02 0.02) = 0.034% Peak 754 (7.82, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.752, support = 3.93, residual support = 13.1: T HN GLY 53 - HN ASP- 55 50.000% * 99.9772% (0.75 10.00 3.93 13.13) = 99.977% kept HN VAL 97 - HN ASP- 55 50.000% * 0.0228% (0.17 1.00 0.02 0.02) = 0.023% Peak 755 (1.55, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.901, support = 4.97, residual support = 33.2: O HB3 LYS+ 69 - HN LYS+ 69 10.000% * 72.9910% (0.93 10.0 5.62 37.54) = 72.991% kept QD LYS+ 69 - HN LYS+ 69 10.000% * 15.4239% (0.86 1.0 4.61 37.54) = 15.424% kept QG2 THR 10 - HN LYS+ 69 10.000% * 5.6445% (0.84 1.0 1.71 0.58) = 5.645% kept HB3 LYS+ 58 - HN LYS+ 69 10.000% * 3.1950% (0.61 1.0 1.34 0.02) = 3.195% kept HG LEU 61 - HN LYS+ 69 10.000% * 2.3147% (0.86 1.0 0.69 0.49) = 2.315% kept HG3 LYS+ 34 - HN LYS+ 69 10.000% * 0.3138% (0.34 1.0 0.24 0.02) = 0.314% HD3 LYS+ 20 - HN LYS+ 69 10.000% * 0.0669% (0.86 1.0 0.02 0.02) = 0.067% QD LYS+ 118 - HN LYS+ 69 10.000% * 0.0215% (0.27 1.0 0.02 0.02) = 0.021% QD LYS+ 58 - HN LYS+ 69 10.000% * 0.0153% (0.20 1.0 0.02 0.02) = 0.015% HG2 ARG+ 47 - HN LYS+ 69 10.000% * 0.0135% (0.17 1.0 0.02 0.02) = 0.014% Peak 756 (1.89, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.437, support = 4.38, residual support = 22.4: O HB2 LYS+ 69 - HN LYS+ 69 10.000% * 56.9814% (0.27 10.0 5.38 37.54) = 56.981% kept HB2 LYS+ 66 - HN LYS+ 69 10.000% * 23.4858% (0.56 1.0 4.05 3.28) = 23.486% kept HB3 LYS+ 33 - HN LYS+ 69 10.000% * 17.2901% (0.79 1.0 2.11 1.44) = 17.290% kept QB GLU- 89 - HN LYS+ 69 10.000% * 1.5946% (0.79 1.0 0.19 0.15) = 1.595% kept QB GLU- 101 - HN LYS+ 69 10.000% * 0.1892% (0.91 1.0 0.02 0.02) = 0.189% HB VAL 39 - HN LYS+ 69 10.000% * 0.1488% (0.72 1.0 0.02 0.02) = 0.149% QB GLU- 98 - HN LYS+ 69 10.000% * 0.1160% (0.56 1.0 0.02 0.02) = 0.116% QB GLU- 94 - HN LYS+ 69 10.000% * 0.0919% (0.44 1.0 0.02 0.02) = 0.092% QB GLU- 60 - HN LYS+ 69 10.000% * 0.0511% (0.25 1.0 0.02 0.02) = 0.051% HB3 GLN 56 - HN LYS+ 69 10.000% * 0.0511% (0.25 1.0 0.02 0.02) = 0.051% Peak 757 (8.45, 8.45, 118.33 ppm): 1 diagonal assignment: HN LYS+ 69 - HN LYS+ 69 (0.99) kept Peak 758 (4.34, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.917, support = 4.59, residual support = 31.0: O HA LYS+ 69 - HN LYS+ 69 11.111% * 78.5823% (0.95 10.0 5.22 37.54) = 78.582% kept HA LYS+ 66 - HN LYS+ 69 11.111% * 8.7726% (0.98 1.0 2.17 3.28) = 8.773% kept HB2 SER 67 - HN LYS+ 69 11.111% * 7.1586% (0.52 1.0 3.34 17.49) = 7.159% kept HA ALA 65 - HN LYS+ 69 11.111% * 4.1628% (0.79 1.0 1.28 0.02) = 4.163% kept HA ASN 29 - HN LYS+ 69 11.111% * 1.1960% (0.99 1.0 0.29 0.02) = 1.196% kept HA ASP- 75 - HN LYS+ 69 11.111% * 0.0494% (0.60 1.0 0.02 0.02) = 0.049% HA SER 95 - HN LYS+ 69 11.111% * 0.0335% (0.41 1.0 0.02 0.02) = 0.033% HA ASP- 55 - HN LYS+ 69 11.111% * 0.0306% (0.37 1.0 0.02 0.02) = 0.031% HA VAL 4 - HN LYS+ 69 11.111% * 0.0143% (0.17 1.0 0.02 0.02) = 0.014% Peak 759 (6.43, 8.45, 118.33 ppm): 1 chemical-shift based assignment, quality = 0.886, support = 5.49, residual support = 15.8: QE TYR 5 - HN LYS+ 69 100.000% *100.0000% (0.89 5.49 15.80) = 100.000% kept Peak 760 (1.41, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.911, support = 2.2, residual support = 2.33: HG2 LYS+ 66 - HN LYS+ 69 12.500% * 36.7569% (0.89 2.91 3.28) = 36.757% kept HG3 LYS+ 66 - HN LYS+ 69 12.500% * 29.9057% (0.91 2.30 3.28) = 29.906% kept QG2 THR 10 - HN LYS+ 69 12.500% * 24.0248% (0.98 1.71 0.58) = 24.025% kept HG2 LYS+ 58 - HN LYS+ 69 12.500% * 5.4495% (0.79 0.48 0.02) = 5.450% kept QB ALA 65 - HN LYS+ 69 12.500% * 3.4721% (0.95 0.26 0.02) = 3.472% kept QB ALA 13 - HN LYS+ 69 12.500% * 0.1935% (0.68 0.02 0.02) = 0.193% HB2 ARG+ 74 - HN LYS+ 69 12.500% * 0.1482% (0.52 0.02 0.02) = 0.148% QG LYS+ 119 - HN LYS+ 69 12.500% * 0.0493% (0.17 0.02 0.02) = 0.049% Peak 761 (3.59, 8.45, 118.33 ppm): 4 chemical-shift based assignments, quality = 0.817, support = 5.08, residual support = 8.44: HA ALA 24 - HN LYS+ 69 25.000% * 66.0940% (0.95 6.49 11.47) = 66.094% kept HA2 GLY 25 - HN LYS+ 69 25.000% * 12.8914% (0.37 3.25 6.00) = 12.891% kept HA LYS+ 32 - HN LYS+ 69 25.000% * 12.3303% (0.48 2.40 0.57) = 12.330% kept HD3 PRO 17 - HN LYS+ 69 25.000% * 8.6842% (0.91 0.89 0.13) = 8.684% kept Peak 762 (1.13, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.891, support = 5.86, residual support = 28.9: HB3 LEU 68 - HN LYS+ 69 11.111% * 88.0130% (0.95 6.48 32.73) = 88.013% kept QG2 THR 10 - HN LYS+ 69 11.111% * 8.6570% (0.35 1.71 0.58) = 8.657% kept QG2 THR 2 - HN LYS+ 69 11.111% * 2.4471% (0.86 0.20 0.02) = 2.447% kept HG3 ARG+ 78 - HN LYS+ 69 11.111% * 0.2717% (0.95 0.02 0.02) = 0.272% QG2 THR 14 - HN LYS+ 69 11.111% * 0.2525% (0.89 0.02 0.02) = 0.252% HB3 LYS+ 20 - HN LYS+ 69 11.111% * 0.2044% (0.72 0.02 0.02) = 0.204% HG2 ARG+ 74 - HN LYS+ 69 11.111% * 0.0557% (0.20 0.02 0.02) = 0.056% HG3 LYS+ 20 - HN LYS+ 69 11.111% * 0.0493% (0.17 0.02 0.02) = 0.049% QG2 THR 111 - HN LYS+ 69 11.111% * 0.0493% (0.17 0.02 0.02) = 0.049% Peak 763 (0.62, 8.45, 118.33 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 3.09, residual support = 11.4: QB ALA 24 - HN LYS+ 69 33.333% * 99.0447% (0.99 3.12 11.47) = 99.045% kept QD1 LEU 35 - HN LYS+ 69 33.333% * 0.8573% (0.30 0.09 0.02) = 0.857% QD1 ILE 48 - HN LYS+ 69 33.333% * 0.0980% (0.15 0.02 0.02) = 0.098% Peak 765 (0.86, 8.45, 118.33 ppm): 12 chemical-shift based assignments, quality = 0.872, support = 5.14, residual support = 18.2: QD1 LEU 68 - HN LYS+ 69 8.333% * 52.2730% (0.93 6.29 32.73) = 52.273% kept QD1 LEU 50 - HN LYS+ 69 8.333% * 37.0019% (0.93 4.45 2.38) = 37.002% kept HG LEU 71 - HN LYS+ 69 8.333% * 5.8172% (0.20 3.34 2.86) = 5.817% kept QD2 LEU 37 - HN LYS+ 69 8.333% * 2.6593% (0.97 0.31 0.02) = 2.659% kept QD1 ILE 9 - HN LYS+ 69 8.333% * 0.9440% (0.72 0.15 0.02) = 0.944% QG2 ILE 9 - HN LYS+ 69 8.333% * 0.7885% (0.60 0.15 0.02) = 0.788% QD1 LEU 7 - HN LYS+ 69 8.333% * 0.1343% (0.76 0.02 0.02) = 0.134% QG1 VAL 84 - HN LYS+ 69 8.333% * 0.1137% (0.64 0.02 0.02) = 0.114% QG2 VAL 39 - HN LYS+ 69 8.333% * 0.0995% (0.56 0.02 0.02) = 0.100% QG2 VAL 84 - HN LYS+ 69 8.333% * 0.0600% (0.34 0.02 0.02) = 0.060% QG1 VAL 114 - HN LYS+ 69 8.333% * 0.0542% (0.30 0.02 0.02) = 0.054% QG2 ILE 79 - HN LYS+ 69 8.333% * 0.0542% (0.30 0.02 0.02) = 0.054% Peak 766 (2.19, 8.45, 118.33 ppm): 14 chemical-shift based assignments, quality = 0.901, support = 5.93, residual support = 27.4: HG LEU 68 - HN LYS+ 69 7.143% * 44.2237% (0.95 7.12 32.73) = 44.224% kept HB2 LEU 68 - HN LYS+ 69 7.143% * 39.3498% (0.89 6.82 32.73) = 39.350% kept HB2 MET 26 - HN LYS+ 69 7.143% * 3.6390% (0.95 0.59 0.15) = 3.639% kept HG2 GLU- 3 - HN LYS+ 69 7.143% * 3.1665% (0.98 0.50 0.02) = 3.167% kept HG3 GLU- 3 - HN LYS+ 69 7.143% * 3.1665% (0.98 0.50 0.02) = 3.167% kept HG2 PRO 23 - HN LYS+ 69 7.143% * 2.6488% (0.30 1.33 0.02) = 2.649% kept QG GLU- 89 - HN LYS+ 69 7.143% * 1.6171% (0.95 0.26 0.15) = 1.617% kept HG3 GLU- 36 - HN LYS+ 69 7.143% * 1.3922% (0.72 0.30 0.02) = 1.392% kept HG3 GLU- 19 - HN LYS+ 69 7.143% * 0.5138% (0.89 0.09 0.02) = 0.514% QG GLU- 101 - HN LYS+ 69 7.143% * 0.1030% (0.79 0.02 0.02) = 0.103% QG GLU- 98 - HN LYS+ 69 7.143% * 0.0934% (0.72 0.02 0.02) = 0.093% HB2 GLU- 36 - HN LYS+ 69 7.143% * 0.0439% (0.34 0.02 0.02) = 0.044% HB ILE 48 - HN LYS+ 69 7.143% * 0.0225% (0.17 0.02 0.02) = 0.023% HG2 GLN 49 - HN LYS+ 69 7.143% * 0.0198% (0.15 0.02 0.02) = 0.020% Peak 767 (3.88, 8.45, 118.33 ppm): 10 chemical-shift based assignments, quality = 0.953, support = 5.97, residual support = 28.7: O HA LEU 68 - HN LYS+ 69 10.000% * 78.5708% (0.97 10.0 6.65 32.73) = 78.571% kept HB3 SER 67 - HN LYS+ 69 10.000% * 16.6347% (0.99 1.0 4.15 17.49) = 16.635% kept HA LYS+ 33 - HN LYS+ 69 10.000% * 3.2924% (0.52 1.0 1.56 1.44) = 3.292% kept HA VAL 39 - HN LYS+ 69 10.000% * 1.1634% (0.89 1.0 0.32 0.02) = 1.163% kept HA1 GLY 108 - HN LYS+ 69 10.000% * 0.0794% (0.98 1.0 0.02 0.02) = 0.079% HB3 SER 45 - HN LYS+ 69 10.000% * 0.0786% (0.97 1.0 0.02 0.02) = 0.079% QB SER 95 - HN LYS+ 69 10.000% * 0.0670% (0.83 1.0 0.02 0.02) = 0.067% HB THR 41 - HN LYS+ 69 10.000% * 0.0670% (0.83 1.0 0.02 0.02) = 0.067% HA VAL 38 - HN LYS+ 69 10.000% * 0.0359% (0.44 1.0 0.02 0.02) = 0.036% HD2 PRO 17 - HN LYS+ 69 10.000% * 0.0108% (0.13 1.0 0.02 0.13) = 0.011% Peak 768 (2.90, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.684, support = 3.38, residual support = 20.6: HB2 ASP- 70 - HN LYS+ 69 12.500% * 78.7056% (0.68 4.20 26.03) = 78.706% kept HE3 LYS+ 33 - HN LYS+ 69 12.500% * 9.0495% (0.97 0.34 1.44) = 9.049% kept HB3 PHE 16 - HN LYS+ 69 12.500% * 8.3131% (0.56 0.54 0.02) = 8.313% kept HB2 ASP- 30 - HN LYS+ 69 12.500% * 2.3598% (0.68 0.13 0.02) = 2.360% kept HB2 ASP- 54 - HN LYS+ 69 12.500% * 0.5412% (0.98 0.02 0.02) = 0.541% HD3 ARG+ 74 - HN LYS+ 69 12.500% * 0.5040% (0.91 0.02 0.02) = 0.504% HB2 ASP- 63 - HN LYS+ 69 12.500% * 0.3751% (0.68 0.02 0.02) = 0.375% HB3 TYR 100 - HN LYS+ 69 12.500% * 0.1518% (0.27 0.02 0.02) = 0.152% Peak 769 (4.08, 8.45, 118.33 ppm): 5 chemical-shift based assignments, quality = 0.852, support = 1.85, residual support = 4.52: HA1 GLY 25 - HN LYS+ 69 20.000% * 73.8586% (0.93 2.29 6.00) = 73.859% kept HA THR 106 - HN LYS+ 69 20.000% * 16.3602% (0.79 0.60 0.36) = 16.360% kept HB THR 106 - HN LYS+ 69 20.000% * 8.7681% (0.37 0.69 0.36) = 8.768% kept HA LYS+ 120 - HN LYS+ 69 20.000% * 0.5453% (0.79 0.02 0.02) = 0.545% HB2 SER 45 - HN LYS+ 69 20.000% * 0.4677% (0.68 0.02 0.02) = 0.468% Peak 770 (4.34, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.398, support = 3.39, residual support = 10.8: O HA ALA 65 - HN ALA 65 11.111% * 69.7606% (0.40 10.0 3.35 8.56) = 69.761% kept HA ASN 29 - HN ALA 65 11.111% * 15.4373% (0.42 1.0 4.23 16.59) = 15.437% kept HA LYS+ 66 - HN ALA 65 11.111% * 11.2056% (0.40 1.0 3.21 20.42) = 11.206% kept HA ASP- 75 - HN ALA 65 11.111% * 2.3366% (0.20 1.0 1.38 0.02) = 2.337% kept HA ASP- 55 - HN ALA 65 11.111% * 1.0091% (0.11 1.0 1.07 0.02) = 1.009% kept HA SER 95 - HN ALA 65 11.111% * 0.1123% (0.12 1.0 0.11 0.02) = 0.112% HA LYS+ 69 - HN ALA 65 11.111% * 0.0656% (0.38 1.0 0.02 0.02) = 0.066% HB2 SER 67 - HN ALA 65 11.111% * 0.0519% (0.30 1.0 0.02 0.81) = 0.052% HA VAL 4 - HN ALA 65 11.111% * 0.0210% (0.12 1.0 0.02 0.02) = 0.021% Peak 771 (7.38, 7.99, 118.10 ppm): 3 chemical-shift based assignments, quality = 0.407, support = 5.1, residual support = 20.0: HN LYS+ 66 - HN ALA 65 33.333% * 97.8472% (0.41 5.21 20.42) = 97.847% kept QE PHE 16 - HN ALA 65 33.333% * 1.1865% (0.11 0.24 0.02) = 1.187% kept HD22 ASN 12 - HN ALA 65 33.333% * 0.9662% (0.10 0.22 0.02) = 0.966% Peak 772 (3.85, 7.99, 118.10 ppm): 10 chemical-shift based assignments, quality = 0.388, support = 4.47, residual support = 24.3: O HA1 GLY 64 - HN ALA 65 10.000% * 96.4045% (0.39 10.0 4.62 25.16) = 96.405% kept HD2 PRO 17 - HN ALA 65 10.000% * 1.7607% (0.44 1.0 0.33 0.02) = 1.761% kept HA VAL 39 - HN ALA 65 10.000% * 1.3513% (0.14 1.0 0.81 0.02) = 1.351% kept QB SER 95 - HN ALA 65 10.000% * 0.2155% (0.16 1.0 0.11 0.02) = 0.216% QB SER 103 - HN ALA 65 10.000% * 0.1065% (0.43 1.0 0.02 0.02) = 0.107% QB SER 113 - HN ALA 65 10.000% * 0.0609% (0.25 1.0 0.02 0.02) = 0.061% HB THR 41 - HN ALA 65 10.000% * 0.0403% (0.16 1.0 0.02 0.02) = 0.040% HA LEU 31 - HN ALA 65 10.000% * 0.0268% (0.11 1.0 0.02 0.02) = 0.027% HA1 GLY 108 - HN ALA 65 10.000% * 0.0188% (0.08 1.0 0.02 0.02) = 0.019% HB3 SER 67 - HN ALA 65 10.000% * 0.0145% (0.06 1.0 0.02 0.81) = 0.015% Peak 773 (7.99, 7.99, 118.10 ppm): 1 diagonal assignment: HN ALA 65 - HN ALA 65 (0.43) kept Peak 774 (1.40, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.377, support = 2.91, residual support = 9.18: O QB ALA 65 - HN ALA 65 11.111% * 77.0286% (0.39 10.0 2.99 8.56) = 77.029% kept QG2 THR 10 - HN ALA 65 11.111% * 11.1547% (0.43 1.0 2.63 1.94) = 11.155% kept HG3 LYS+ 66 - HN ALA 65 11.111% * 6.0382% (0.23 1.0 2.67 20.42) = 6.038% kept HG2 LYS+ 66 - HN ALA 65 11.111% * 5.5863% (0.21 1.0 2.67 20.42) = 5.586% kept HB2 ARG+ 74 - HN ALA 65 11.111% * 0.0793% (0.40 1.0 0.02 0.02) = 0.079% QG LYS+ 119 - HN ALA 65 11.111% * 0.0452% (0.23 1.0 0.02 0.02) = 0.045% HG2 LYS+ 58 - HN ALA 65 11.111% * 0.0322% (0.16 1.0 0.02 0.02) = 0.032% QB ALA 13 - HN ALA 65 11.111% * 0.0239% (0.12 1.0 0.02 0.02) = 0.024% HG LEU 28 - HN ALA 65 11.111% * 0.0116% (0.06 1.0 0.02 4.30) = 0.012% Peak 775 (3.53, 7.99, 118.10 ppm): 1 chemical-shift based assignment, quality = 0.438, support = 4.53, residual support = 25.2: O HA2 GLY 64 - HN ALA 65 100.000% *100.0000% (0.44 10.0 4.53 25.16) = 100.000% kept Peak 776 (4.71, 7.99, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.338, support = 4.14, residual support = 4.19: HA ASP- 63 - HN ALA 65 25.000% * 71.8814% (0.38 4.99 5.71) = 71.881% kept HA ASN 88 - HN ALA 65 25.000% * 14.4670% (0.33 1.14 0.25) = 14.467% kept HA SER 27 - HN ALA 65 25.000% * 13.3311% (0.12 2.89 0.39) = 13.331% kept HA ASP- 52 - HN ALA 65 25.000% * 0.3204% (0.42 0.02 0.02) = 0.320% Peak 777 (1.55, 7.99, 118.10 ppm): 9 chemical-shift based assignments, quality = 0.357, support = 2.06, residual support = 1.47: QG2 THR 10 - HN ALA 65 11.111% * 75.4994% (0.38 2.63 1.94) = 75.499% kept HB3 LYS+ 58 - HN ALA 65 11.111% * 10.1227% (0.27 0.50 0.02) = 10.123% kept HB3 LYS+ 69 - HN ALA 65 11.111% * 8.0691% (0.43 0.25 0.02) = 8.069% kept QD LYS+ 69 - HN ALA 65 11.111% * 2.9582% (0.35 0.11 0.02) = 2.958% kept QD LYS+ 58 - HN ALA 65 11.111% * 1.6994% (0.07 0.33 0.02) = 1.699% kept HD3 LYS+ 20 - HN ALA 65 11.111% * 0.6183% (0.40 0.02 0.02) = 0.618% HG LEU 61 - HN ALA 65 11.111% * 0.6183% (0.40 0.02 0.02) = 0.618% QD LYS+ 118 - HN ALA 65 11.111% * 0.2285% (0.15 0.02 0.02) = 0.228% HG3 LYS+ 34 - HN ALA 65 11.111% * 0.1862% (0.12 0.02 0.02) = 0.186% Peak 778 (2.93, 7.99, 118.10 ppm): 14 chemical-shift based assignments, quality = 0.297, support = 2.08, residual support = 2.73: HB2 ASP- 63 - HN ALA 65 7.143% * 43.5946% (0.30 3.56 5.71) = 43.595% kept HB2 ASP- 30 - HN ALA 65 7.143% * 19.3616% (0.30 1.58 0.99) = 19.362% kept HB3 PHE 16 - HN ALA 65 7.143% * 9.6747% (0.35 0.68 0.02) = 9.675% kept HE3 LYS+ 58 - HN ALA 65 7.143% * 7.5158% (0.35 0.53 0.02) = 7.516% kept HB2 ASP- 70 - HN ALA 65 7.143% * 7.0719% (0.30 0.58 0.02) = 7.072% kept HB2 PHE 51 - HN ALA 65 7.143% * 5.5901% (0.25 0.55 0.02) = 5.590% kept HG2 MET 26 - HN ALA 65 7.143% * 5.1786% (0.15 0.85 0.86) = 5.179% kept HE2 LYS+ 33 - HN ALA 65 7.143% * 1.1864% (0.35 0.08 0.02) = 1.186% kept HD3 LYS+ 33 - HN ALA 65 7.143% * 0.2856% (0.35 0.02 0.02) = 0.286% HB3 TYR 107 - HN ALA 65 7.143% * 0.1877% (0.23 0.02 0.02) = 0.188% HD3 ARG+ 74 - HN ALA 65 7.143% * 0.1466% (0.18 0.02 0.02) = 0.147% HB2 ASP- 55 - HN ALA 65 7.143% * 0.0889% (0.11 0.02 0.02) = 0.089% HB2 ASP- 54 - HN ALA 65 7.143% * 0.0625% (0.08 0.02 0.02) = 0.062% HE3 LYS+ 33 - HN ALA 65 7.143% * 0.0550% (0.07 0.02 0.02) = 0.055% Peak 779 (8.18, 7.99, 118.10 ppm): 10 chemical-shift based assignments, quality = 0.373, support = 3.96, residual support = 22.8: T HN GLY 64 - HN ALA 65 10.000% * 90.5594% (0.38 10.00 4.28 25.16) = 90.559% kept HN LEU 31 - HN ALA 65 10.000% * 5.9354% (0.37 1.00 1.36 0.02) = 5.935% kept HN MET 96 - HN ALA 65 10.000% * 1.7639% (0.44 1.00 0.34 0.02) = 1.764% kept T HN GLY 86 - HN ALA 65 10.000% * 0.9056% (0.38 10.00 0.02 0.02) = 0.906% HN GLY 87 - HN ALA 65 10.000% * 0.5191% (0.39 1.00 0.11 0.02) = 0.519% HN GLY 108 - HN ALA 65 10.000% * 0.1035% (0.43 1.00 0.02 0.02) = 0.103% HN LYS+ 99 - HN ALA 65 10.000% * 0.1035% (0.43 1.00 0.02 0.02) = 0.103% HN TYR 107 - HN ALA 65 10.000% * 0.0508% (0.21 1.00 0.02 0.02) = 0.051% HN SER 113 - HN ALA 65 10.000% * 0.0356% (0.15 1.00 0.02 0.02) = 0.036% HN ALA 116 - HN ALA 65 10.000% * 0.0232% (0.10 1.00 0.02 0.02) = 0.023% Peak 780 (2.08, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.619, support = 1.31, residual support = 6.07: HB VAL 38 - HN LEU 35 16.667% * 29.7808% (0.49 2.08 12.09) = 29.781% kept HB2 LEU 31 - HN LEU 35 16.667% * 24.6130% (0.49 1.72 7.93) = 24.613% kept HB VAL 43 - HN LEU 35 16.667% * 20.8070% (0.92 0.77 2.08) = 20.807% kept HB2 LEU 28 - HN LEU 35 16.667% * 9.8143% (0.69 0.49 0.44) = 9.814% kept HG3 GLN 56 - HN LEU 35 16.667% * 7.7047% (0.80 0.33 0.31) = 7.705% kept HB2 GLN 56 - HN LEU 35 16.667% * 7.2802% (0.45 0.55 0.31) = 7.280% kept Peak 781 (7.75, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.589, support = 9.7, residual support = 64.1: T HN LYS+ 34 - HN LEU 35 50.000% * 81.6578% (0.69 10.00 9.62 64.31) = 81.658% kept T HN GLU- 36 - HN LEU 35 50.000% * 18.3422% (0.15 10.00 10.04 63.01) = 18.342% kept Peak 782 (1.82, 8.06, 118.07 ppm): 9 chemical-shift based assignments, quality = 0.943, support = 7.43, residual support = 141.9: O HB2 LEU 35 - HN LEU 35 11.111% * 62.5087% (1.00 10.0 8.10 159.61) = 62.509% kept HG LEU 35 - HN LEU 35 11.111% * 24.8147% (1.00 1.0 7.94 159.61) = 24.815% kept HG2 LYS+ 32 - HN LEU 35 11.111% * 8.7665% (0.76 1.0 3.67 23.77) = 8.767% kept QB LYS+ 32 - HN LEU 35 11.111% * 1.9183% (0.15 1.0 3.98 23.77) = 1.918% kept HB3 LYS+ 58 - HN LEU 35 11.111% * 0.8540% (0.27 1.0 1.02 0.10) = 0.854% HB3 MET 46 - HN LEU 35 11.111% * 0.7683% (0.95 1.0 0.26 0.02) = 0.768% QG2 THR 10 - HN LEU 35 11.111% * 0.3194% (0.18 1.0 0.57 0.02) = 0.319% HB2 LEU 50 - HN LEU 35 11.111% * 0.0404% (0.65 1.0 0.02 0.46) = 0.040% HB VAL 82 - HN LEU 35 11.111% * 0.0096% (0.15 1.0 0.02 0.02) = 0.010% Peak 783 (0.71, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.724, support = 3.59, residual support = 47.3: QD2 LEU 35 - HN LEU 35 12.500% * 29.4423% (0.25 8.73 159.61) = 29.442% kept QG2 VAL 73 - HN LEU 35 12.500% * 24.3054% (0.90 2.00 0.85) = 24.305% kept QG1 VAL 4 - HN LEU 35 12.500% * 18.5495% (0.97 1.42 0.34) = 18.549% kept QG2 VAL 4 - HN LEU 35 12.500% * 13.4940% (0.92 1.08 0.34) = 13.494% kept QD1 LEU 57 - HN LEU 35 12.500% * 12.1259% (0.92 0.97 0.14) = 12.126% kept QD1 ILE 79 - HN LEU 35 12.500% * 1.8978% (0.92 0.15 0.02) = 1.898% kept QG1 VAL 82 - HN LEU 35 12.500% * 0.1317% (0.49 0.02 0.02) = 0.132% QG2 ILE 48 - HN LEU 35 12.500% * 0.0535% (0.20 0.02 0.14) = 0.054% Peak 784 (3.61, 8.06, 118.07 ppm): 3 chemical-shift based assignments, quality = 0.91, support = 6.1, residual support = 18.7: HA LYS+ 32 - HN LEU 35 33.333% * 73.8391% (1.00 7.44 23.77) = 73.839% kept HD3 PRO 17 - HN LEU 35 33.333% * 18.7333% (0.69 2.74 5.84) = 18.733% kept HA ALA 24 - HN LEU 35 33.333% * 7.4276% (0.61 1.23 1.26) = 7.428% kept Peak 785 (4.12, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.992, support = 8.48, residual support = 63.2: O HA LYS+ 34 - HN LEU 35 16.667% * 98.3170% (1.00 10.0 8.62 64.31) = 98.317% kept HA LYS+ 119 - HN LEU 35 16.667% * 1.0013% (0.87 1.0 0.23 0.02) = 1.001% kept HA1 GLY 72 - HN LEU 35 16.667% * 0.5861% (0.38 1.0 0.32 0.02) = 0.586% HA LYS+ 120 - HN LEU 35 16.667% * 0.0369% (0.38 1.0 0.02 0.02) = 0.037% HA THR 106 - HN LEU 35 16.667% * 0.0369% (0.38 1.0 0.02 0.02) = 0.037% HA ARG+ 115 - HN LEU 35 16.667% * 0.0219% (0.22 1.0 0.02 0.02) = 0.022% Peak 786 (0.58, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.562, support = 6.24, residual support = 121.6: QD1 LEU 35 - HN LEU 35 50.000% * 76.0179% (0.49 7.74 159.61) = 76.018% kept QD2 LEU 68 - HN LEU 35 50.000% * 23.9821% (0.80 1.48 1.00) = 23.982% kept Peak 787 (4.27, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.987, support = 7.66, residual support = 157.8: O HA LEU 35 - HN LEU 35 12.500% * 98.8893% (1.00 10.0 7.75 159.61) = 98.889% kept HA LEU 71 - HN LEU 35 12.500% * 0.8178% (0.57 1.0 0.29 1.60) = 0.818% HB THR 62 - HN LEU 35 12.500% * 0.0971% (0.98 1.0 0.02 0.02) = 0.097% HA THR 111 - HN LEU 35 12.500% * 0.0720% (0.73 1.0 0.02 0.02) = 0.072% HA LYS+ 109 - HN LEU 35 12.500% * 0.0521% (0.53 1.0 0.02 0.02) = 0.052% HB2 SER 27 - HN LEU 35 12.500% * 0.0276% (0.28 1.0 0.02 1.07) = 0.028% HA MET 26 - HN LEU 35 12.500% * 0.0221% (0.22 1.0 0.02 0.74) = 0.022% HA GLU- 94 - HN LEU 35 12.500% * 0.0221% (0.22 1.0 0.02 0.02) = 0.022% Peak 788 (8.05, 8.06, 118.07 ppm): 1 diagonal assignment: HN LEU 35 - HN LEU 35 (0.92) kept Peak 789 (3.88, 8.06, 118.07 ppm): 10 chemical-shift based assignments, quality = 0.809, support = 2.88, residual support = 4.14: HA LYS+ 33 - HN LEU 35 10.000% * 46.8446% (0.90 4.80 4.00) = 46.845% kept HA LEU 68 - HN LEU 35 10.000% * 14.4732% (0.90 1.48 1.00) = 14.473% kept HA VAL 38 - HN LEU 35 10.000% * 9.7349% (0.84 1.07 12.09) = 9.735% kept HB THR 41 - HN LEU 35 10.000% * 9.5791% (0.45 1.96 5.46) = 9.579% kept HB3 SER 67 - HN LEU 35 10.000% * 7.5711% (0.80 0.87 0.02) = 7.571% kept HA VAL 39 - HN LEU 35 10.000% * 4.6434% (0.53 0.81 8.66) = 4.643% kept HB3 SER 45 - HN LEU 35 10.000% * 2.8883% (0.90 0.30 0.02) = 2.888% kept HA1 GLY 108 - HN LEU 35 10.000% * 2.8348% (0.73 0.36 0.02) = 2.835% kept HB3 SER 27 - HN LEU 35 10.000% * 1.3331% (0.28 0.44 1.07) = 1.333% kept QB SER 95 - HN LEU 35 10.000% * 0.0976% (0.45 0.02 0.02) = 0.098% Peak 790 (0.34, 8.06, 118.07 ppm): 2 chemical-shift based assignments, quality = 0.856, support = 4.29, residual support = 7.8: QD2 LEU 31 - HN LEU 35 50.000% * 98.3643% (0.87 4.36 7.93) = 98.364% kept HB3 ARG+ 74 - HN LEU 35 50.000% * 1.6357% (0.20 0.32 0.02) = 1.636% kept Peak 791 (0.86, 8.49, 117.89 ppm): 12 chemical-shift based assignments, quality = 0.812, support = 4.66, residual support = 79.1: QD1 LEU 68 - HN LEU 68 8.333% * 56.0393% (0.94 5.70 128.03) = 56.039% kept QD1 LEU 50 - HN LEU 68 8.333% * 31.8788% (0.78 3.87 21.80) = 31.879% kept HG LEU 71 - HN LEU 68 8.333% * 8.2267% (0.29 2.70 5.21) = 8.227% kept QG2 ILE 79 - HN LEU 68 8.333% * 1.1059% (0.42 0.25 0.02) = 1.106% kept QD1 ILE 9 - HN LEU 68 8.333% * 1.0617% (0.81 0.12 0.02) = 1.062% kept QG2 ILE 9 - HN LEU 68 8.333% * 0.9354% (0.72 0.12 0.02) = 0.935% QD2 LEU 37 - HN LEU 68 8.333% * 0.1967% (0.94 0.02 0.02) = 0.197% QG1 VAL 84 - HN LEU 68 8.333% * 0.1578% (0.75 0.02 0.02) = 0.158% QG2 VAL 39 - HN LEU 68 8.333% * 0.1431% (0.68 0.02 0.02) = 0.143% QD1 LEU 7 - HN LEU 68 8.333% * 0.1195% (0.57 0.02 0.02) = 0.120% QG2 VAL 84 - HN LEU 68 8.333% * 0.0959% (0.46 0.02 0.02) = 0.096% QG1 VAL 114 - HN LEU 68 8.333% * 0.0390% (0.19 0.02 0.02) = 0.039% Peak 792 (2.19, 8.49, 117.89 ppm): 14 chemical-shift based assignments, quality = 0.842, support = 5.59, residual support = 115.9: O HB2 LEU 68 - HN LEU 68 7.143% * 67.5645% (0.84 10.0 6.07 128.03) = 67.565% kept HG LEU 68 - HN LEU 68 7.143% * 22.5353% (0.91 1.0 6.20 128.03) = 22.535% kept HB2 MET 26 - HN LEU 68 7.143% * 5.3716% (0.91 1.0 1.48 9.33) = 5.372% kept HG3 GLU- 19 - HN LEU 68 7.143% * 2.3845% (0.84 1.0 0.71 0.02) = 2.385% kept HG3 GLU- 3 - HN LEU 68 7.143% * 0.9139% (0.93 1.0 0.24 0.02) = 0.914% HG2 GLU- 3 - HN LEU 68 7.143% * 0.9139% (0.93 1.0 0.24 0.02) = 0.914% QG GLU- 89 - HN LEU 68 7.143% * 0.0727% (0.91 1.0 0.02 1.18) = 0.073% QG GLU- 101 - HN LEU 68 7.143% * 0.0603% (0.75 1.0 0.02 0.02) = 0.060% QG GLU- 98 - HN LEU 68 7.143% * 0.0547% (0.68 1.0 0.02 0.02) = 0.055% HG3 GLU- 36 - HN LEU 68 7.143% * 0.0547% (0.68 1.0 0.02 0.63) = 0.055% HB2 GLU- 36 - HN LEU 68 7.143% * 0.0257% (0.32 1.0 0.02 0.63) = 0.026% HG2 PRO 23 - HN LEU 68 7.143% * 0.0233% (0.29 1.0 0.02 0.15) = 0.023% HB ILE 48 - HN LEU 68 7.143% * 0.0132% (0.16 1.0 0.02 0.02) = 0.013% HG2 GLN 49 - HN LEU 68 7.143% * 0.0116% (0.14 1.0 0.02 0.54) = 0.012% Peak 793 (3.88, 8.49, 117.89 ppm): 9 chemical-shift based assignments, quality = 0.92, support = 5.68, residual support = 104.7: O HA LEU 68 - HN LEU 68 11.111% * 77.2511% (0.93 10.0 5.81 128.03) = 77.251% kept HB3 SER 67 - HN LEU 68 11.111% * 21.4690% (0.94 1.0 5.52 27.19) = 21.469% kept HA LYS+ 33 - HN LEU 68 11.111% * 0.8958% (0.53 1.0 0.41 0.02) = 0.896% HB3 SER 45 - HN LEU 68 11.111% * 0.0773% (0.93 1.0 0.02 0.02) = 0.077% HA1 GLY 108 - HN LEU 68 11.111% * 0.0764% (0.92 1.0 0.02 0.02) = 0.076% HA VAL 39 - HN LEU 68 11.111% * 0.0676% (0.81 1.0 0.02 0.02) = 0.068% QB SER 95 - HN LEU 68 11.111% * 0.0624% (0.75 1.0 0.02 0.02) = 0.062% HB THR 41 - HN LEU 68 11.111% * 0.0624% (0.75 1.0 0.02 0.02) = 0.062% HA VAL 38 - HN LEU 68 11.111% * 0.0379% (0.46 1.0 0.02 0.02) = 0.038% Peak 794 (4.67, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.614, support = 4.28, residual support = 24.4: O HA SER 67 - HN LEU 68 16.667% * 89.6489% (0.61 10.0 4.69 27.19) = 89.649% kept HA SER 27 - HN LEU 68 16.667% * 3.7776% (0.61 1.0 0.84 0.02) = 3.778% kept HA LEU 61 - HN LEU 68 16.667% * 3.3925% (0.61 1.0 0.76 0.02) = 3.392% kept HA MET 18 - HN LEU 68 16.667% * 3.0967% (0.84 1.0 0.50 0.02) = 3.097% kept HA ARG+ 47 - HN LEU 68 16.667% * 0.0570% (0.39 1.0 0.02 0.02) = 0.057% HA ASN 88 - HN LEU 68 16.667% * 0.0274% (0.19 1.0 0.02 0.12) = 0.027% Peak 795 (4.36, 8.49, 117.89 ppm): 8 chemical-shift based assignments, quality = 0.724, support = 3.04, residual support = 16.2: HB2 SER 67 - HN LEU 68 12.500% * 42.5927% (0.94 4.22 27.19) = 42.593% kept HA ALA 65 - HN LEU 68 12.500% * 16.6404% (0.84 1.84 0.18) = 16.640% kept HA LYS+ 66 - HN LEU 68 12.500% * 14.6689% (0.42 3.24 5.42) = 14.669% kept HA LYS+ 69 - HN LEU 68 12.500% * 11.3521% (0.35 3.00 32.73) = 11.352% kept HA VAL 4 - HN LEU 68 12.500% * 6.0105% (0.72 0.78 0.02) = 6.010% kept HA ASN 29 - HN LEU 68 12.500% * 5.0087% (0.49 0.94 0.02) = 5.009% kept HA LYS+ 58 - HN LEU 68 12.500% * 3.6706% (0.39 0.88 1.31) = 3.671% kept HA ARG+ 110 - HN LEU 68 12.500% * 0.0562% (0.26 0.02 0.02) = 0.056% Peak 796 (0.61, 8.49, 117.89 ppm): 3 chemical-shift based assignments, quality = 0.499, support = 5.21, residual support = 95.5: QD2 LEU 68 - HN LEU 68 33.333% * 70.7467% (0.42 6.84 128.03) = 70.747% kept QB ALA 24 - HN LEU 68 33.333% * 24.4609% (0.68 1.46 20.11) = 24.461% kept QD1 LEU 35 - HN LEU 68 33.333% * 4.7924% (0.72 0.27 1.00) = 4.792% kept Peak 797 (1.14, 8.49, 117.89 ppm): 9 chemical-shift based assignments, quality = 0.779, support = 5.86, residual support = 117.7: O HB3 LEU 68 - HN LEU 68 11.111% * 91.8933% (0.81 10.0 6.22 128.03) = 91.893% kept QG2 THR 10 - HN LEU 68 11.111% * 5.0026% (0.35 1.0 2.56 1.56) = 5.003% kept HB3 LYS+ 20 - HN LEU 68 11.111% * 2.5550% (0.53 1.0 0.85 0.41) = 2.555% kept QG2 THR 2 - HN LEU 68 11.111% * 0.2977% (0.68 1.0 0.08 0.02) = 0.298% HG3 ARG+ 78 - HN LEU 68 11.111% * 0.0919% (0.81 1.0 0.02 0.02) = 0.092% QG2 THR 14 - HN LEU 68 11.111% * 0.0810% (0.72 1.0 0.02 0.02) = 0.081% HG2 ARG+ 74 - HN LEU 68 11.111% * 0.0327% (0.29 1.0 0.02 0.02) = 0.033% QG2 THR 111 - HN LEU 68 11.111% * 0.0295% (0.26 1.0 0.02 0.02) = 0.029% HB3 LEU 57 - HN LEU 68 11.111% * 0.0163% (0.14 1.0 0.02 0.02) = 0.016% Peak 798 (8.49, 8.49, 117.89 ppm): 1 diagonal assignment: HN LEU 68 - HN LEU 68 (0.89) kept Peak 799 (7.41, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.737, support = 4.04, residual support = 8.32: HN MET 26 - HN LEU 68 25.000% * 79.8017% (0.87 4.19 9.33) = 79.802% kept HN LYS+ 66 - HN LEU 68 25.000% * 15.5945% (0.16 4.32 5.42) = 15.594% kept HE21 GLN 49 - HN LEU 68 25.000% * 4.3537% (0.46 0.43 0.54) = 4.354% kept HZ2 TRP 117 - HN LEU 68 25.000% * 0.2501% (0.57 0.02 0.02) = 0.250% Peak 800 (4.08, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.901, support = 3.58, residual support = 6.81: HA1 GLY 25 - HN LEU 68 16.667% * 96.2134% (0.92 3.71 7.08) = 96.213% kept HB THR 106 - HN LEU 68 16.667% * 1.4623% (0.64 0.08 0.02) = 1.462% kept HA THR 106 - HN LEU 68 16.667% * 1.3865% (0.46 0.11 0.02) = 1.386% kept HB2 SER 45 - HN LEU 68 16.667% * 0.5001% (0.89 0.02 0.02) = 0.500% HA LYS+ 120 - HN LEU 68 16.667% * 0.2573% (0.46 0.02 0.02) = 0.257% HA1 GLY 40 - HN LEU 68 16.667% * 0.1803% (0.32 0.02 0.02) = 0.180% Peak 801 (3.59, 8.49, 117.89 ppm): 4 chemical-shift based assignments, quality = 0.722, support = 3.71, residual support = 14.4: HA ALA 24 - HN LEU 68 25.000% * 61.1372% (0.87 4.10 20.11) = 61.137% kept HA2 GLY 25 - HN LEU 68 25.000% * 28.8999% (0.42 3.99 7.08) = 28.900% kept HD3 PRO 17 - HN LEU 68 25.000% * 7.3951% (0.81 0.53 0.14) = 7.395% kept HA LYS+ 32 - HN LEU 68 25.000% * 2.5678% (0.39 0.39 0.02) = 2.568% kept Peak 803 (7.80, 7.34, 117.87 ppm): 3 chemical-shift based assignments, quality = 0.677, support = 8.48, residual support = 43.9: T HN LEU 37 - HN VAL 38 33.333% * 80.0748% (0.80 10.00 8.92 52.57) = 80.075% kept T HN GLU- 36 - HN VAL 38 33.333% * 19.8783% (0.20 10.00 6.74 9.29) = 19.878% kept HN SER 45 - HN VAL 38 33.333% * 0.0470% (0.47 1.00 0.02 0.02) = 0.047% Peak 804 (3.89, 7.34, 117.87 ppm): 12 chemical-shift based assignments, quality = 0.838, support = 6.41, residual support = 46.9: O HA VAL 38 - HN VAL 38 8.333% * 93.0421% (0.89 10.0 6.49 47.39) = 93.042% kept HA VAL 39 - HN VAL 38 8.333% * 6.5435% (0.22 1.0 5.63 43.62) = 6.544% kept HA LYS+ 33 - HN VAL 38 8.333% * 0.0930% (0.89 1.0 0.02 0.02) = 0.093% HB3 SER 45 - HN VAL 38 8.333% * 0.0566% (0.54 1.0 0.02 0.02) = 0.057% HA LEU 68 - HN VAL 38 8.333% * 0.0566% (0.54 1.0 0.02 0.02) = 0.057% HB3 SER 27 - HN VAL 38 8.333% * 0.0528% (0.50 1.0 0.02 0.02) = 0.053% HB3 SER 67 - HN VAL 38 8.333% * 0.0454% (0.43 1.0 0.02 0.02) = 0.045% HA1 GLY 108 - HN VAL 38 8.333% * 0.0383% (0.36 1.0 0.02 0.02) = 0.038% QB SER 95 - HN VAL 38 8.333% * 0.0185% (0.18 1.0 0.02 0.02) = 0.018% HB THR 41 - HN VAL 38 8.333% * 0.0185% (0.18 1.0 0.02 1.71) = 0.018% HA2 GLY 76 - HN VAL 38 8.333% * 0.0185% (0.18 1.0 0.02 0.02) = 0.018% HD3 PRO 23 - HN VAL 38 8.333% * 0.0163% (0.16 1.0 0.02 0.02) = 0.016% Peak 805 (1.01, 7.34, 117.87 ppm): 5 chemical-shift based assignments, quality = 0.831, support = 5.44, residual support = 41.0: QG1 VAL 38 - HN VAL 38 20.000% * 86.2730% (0.86 6.23 47.39) = 86.273% kept QG2 THR 62 - HN VAL 38 20.000% * 5.7908% (0.77 0.47 0.61) = 5.791% kept QG1 VAL 43 - HN VAL 38 20.000% * 5.4368% (0.80 0.42 0.02) = 5.437% kept QG2 THR 41 - HN VAL 38 20.000% * 2.2132% (0.20 0.69 1.71) = 2.213% kept QG2 THR 106 - HN VAL 38 20.000% * 0.2863% (0.89 0.02 0.02) = 0.286% Peak 806 (2.06, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.836, support = 6.46, residual support = 46.2: O HB VAL 38 - HN VAL 38 12.500% * 97.4244% (0.84 10.0 6.62 47.39) = 97.424% kept HB2 GLN 56 - HN VAL 38 12.500% * 2.0676% (0.86 1.0 0.42 0.02) = 2.068% kept HG3 GLN 49 - HN VAL 38 12.500% * 0.2831% (0.43 1.0 0.11 0.02) = 0.283% HB2 LEU 31 - HN VAL 38 12.500% * 0.0974% (0.84 1.0 0.02 0.02) = 0.097% HB VAL 43 - HN VAL 38 12.500% * 0.0542% (0.47 1.0 0.02 0.02) = 0.054% QG MET 96 - HN VAL 38 12.500% * 0.0318% (0.27 1.0 0.02 0.64) = 0.032% HB VAL 97 - HN VAL 38 12.500% * 0.0257% (0.22 1.0 0.02 2.33) = 0.026% QB MET 18 - HN VAL 38 12.500% * 0.0159% (0.14 1.0 0.02 0.49) = 0.016% Peak 807 (8.31, 7.34, 117.87 ppm): 9 chemical-shift based assignments, quality = 0.72, support = 8.05, residual support = 39.2: T HN VAL 39 - HN VAL 38 11.111% * 89.8413% (0.74 10.00 8.89 43.62) = 89.841% kept HN LEU 28 - HN VAL 38 11.111% * 4.2207% (0.68 1.00 1.03 0.02) = 4.221% kept T HN ASP- 83 - HN VAL 38 11.111% * 2.5874% (0.16 10.00 0.27 0.02) = 2.587% kept HN GLN 56 - HN VAL 38 11.111% * 1.6808% (0.54 1.00 0.52 0.02) = 1.681% kept HN MET 102 - HN VAL 38 11.111% * 1.5810% (0.77 1.00 0.34 0.02) = 1.581% kept HN SER 103 - HN VAL 38 11.111% * 0.0299% (0.25 1.00 0.02 0.02) = 0.030% HN ASP- 55 - HN VAL 38 11.111% * 0.0213% (0.18 1.00 0.02 0.02) = 0.021% HN ASP- 112 - HN VAL 38 11.111% * 0.0188% (0.16 1.00 0.02 0.02) = 0.019% HN GLU- 101 - HN VAL 38 11.111% * 0.0188% (0.16 1.00 0.02 0.02) = 0.019% Peak 808 (1.75, 7.34, 117.87 ppm): 10 chemical-shift based assignments, quality = 0.8, support = 5.21, residual support = 33.8: HB2 LEU 37 - HN VAL 38 10.000% * 63.6420% (0.82 7.60 52.57) = 63.642% kept HB3 LEU 71 - HN VAL 38 10.000% * 11.5790% (0.89 1.28 1.55) = 11.579% kept HD2 LYS+ 34 - HN VAL 38 10.000% * 10.0729% (0.89 1.11 0.11) = 10.073% kept QD1 LEU 71 - HN VAL 38 10.000% * 6.9041% (0.77 0.88 1.55) = 6.904% kept QG2 THR 10 - HN VAL 38 10.000% * 3.6759% (0.29 1.25 0.35) = 3.676% kept QB LYS+ 109 - HN VAL 38 10.000% * 2.9121% (0.80 0.36 0.10) = 2.912% kept HB2 LEU 61 - HN VAL 38 10.000% * 0.8941% (0.18 0.50 0.02) = 0.894% QB ARG+ 78 - HN VAL 38 10.000% * 0.1675% (0.82 0.02 0.02) = 0.167% HB3 LYS+ 58 - HN VAL 38 10.000% * 0.1206% (0.59 0.02 0.02) = 0.121% HD2 LYS+ 33 - HN VAL 38 10.000% * 0.0318% (0.16 0.02 0.02) = 0.032% Peak 809 (0.90, 7.34, 117.87 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 6.19, residual support = 44.6: QG2 VAL 38 - HN VAL 38 16.667% * 64.9471% (0.86 6.62 47.39) = 64.947% kept QG1 VAL 39 - HN VAL 38 16.667% * 31.5828% (0.47 5.91 43.62) = 31.583% kept QG1 VAL 73 - HN VAL 38 16.667% * 3.1590% (0.47 0.59 0.18) = 3.159% kept QG1 VAL 114 - HN VAL 38 16.667% * 0.1476% (0.64 0.02 0.02) = 0.148% QG1 VAL 97 - HN VAL 38 16.667% * 0.1069% (0.47 0.02 2.33) = 0.107% QD1 LEU 7 - HN VAL 38 16.667% * 0.0565% (0.25 0.02 0.02) = 0.057% Peak 810 (4.15, 7.34, 117.87 ppm): 9 chemical-shift based assignments, quality = 0.43, support = 6.75, residual support = 48.7: O HA LEU 37 - HN VAL 38 11.111% * 92.5884% (0.43 10.0 7.25 52.57) = 92.588% kept HA1 GLY 72 - HN VAL 38 11.111% * 3.1910% (0.54 1.0 0.55 0.14) = 3.191% kept HA GLU- 89 - HN VAL 38 11.111% * 2.9254% (0.43 1.0 0.63 0.02) = 2.925% kept HA VAL 84 - HN VAL 38 11.111% * 0.7559% (0.68 1.0 0.10 0.02) = 0.756% HA ARG+ 115 - HN VAL 38 11.111% * 0.1523% (0.71 1.0 0.02 0.02) = 0.152% HA GLU- 98 - HN VAL 38 11.111% * 0.1307% (0.61 1.0 0.02 0.02) = 0.131% HA LYS+ 118 - HN VAL 38 11.111% * 0.1154% (0.54 1.0 0.02 0.02) = 0.115% HB THR 14 - HN VAL 38 11.111% * 0.1077% (0.50 1.0 0.02 0.02) = 0.108% HA LYS+ 119 - HN VAL 38 11.111% * 0.0333% (0.16 1.0 0.02 0.02) = 0.033% Peak 811 (7.34, 7.34, 117.87 ppm): 1 diagonal assignment: HN VAL 38 - HN VAL 38 (0.89) kept Peak 812 (4.27, 7.34, 117.87 ppm): 8 chemical-shift based assignments, quality = 0.784, support = 3.52, residual support = 7.49: HA LEU 35 - HN VAL 38 12.500% * 59.1719% (0.89 4.93 12.09) = 59.172% kept HB THR 62 - HN VAL 38 12.500% * 16.4314% (0.84 1.44 0.61) = 16.431% kept HA LEU 71 - HN VAL 38 12.500% * 14.6547% (0.57 1.88 1.55) = 14.655% kept HA LYS+ 109 - HN VAL 38 12.500% * 6.6298% (0.40 1.23 0.10) = 6.630% kept HA THR 111 - HN VAL 38 12.500% * 1.5077% (0.57 0.19 0.02) = 1.508% kept HB2 SER 27 - HN VAL 38 12.500% * 1.4707% (0.20 0.55 0.02) = 1.471% kept HA MET 26 - HN VAL 38 12.500% * 0.0669% (0.25 0.02 1.02) = 0.067% HA GLU- 94 - HN VAL 38 12.500% * 0.0669% (0.25 0.02 0.02) = 0.067% Peak 813 (0.74, 7.34, 117.87 ppm): 3 chemical-shift based assignments, quality = 0.862, support = 2.99, residual support = 9.48: QD2 LEU 35 - HN VAL 38 33.333% * 78.2272% (0.89 3.65 12.09) = 78.227% kept QG2 ILE 48 - HN VAL 38 33.333% * 14.2904% (0.89 0.67 0.15) = 14.290% kept QD1 LEU 61 - HN VAL 38 33.333% * 7.4824% (0.57 0.54 0.02) = 7.482% kept Peak 814 (1.60, 7.34, 117.87 ppm): 11 chemical-shift based assignments, quality = 0.74, support = 5.64, residual support = 41.2: HB3 LEU 37 - HN VAL 38 9.091% * 78.3489% (0.80 6.95 52.57) = 78.349% kept QG2 THR 10 - HN VAL 38 9.091% * 11.6081% (0.66 1.25 0.35) = 11.608% kept HG2 ARG+ 47 - HN VAL 38 9.091% * 3.3213% (0.50 0.47 0.02) = 3.321% kept HG3 LYS+ 34 - HN VAL 38 9.091% * 2.4731% (0.30 0.58 0.11) = 2.473% kept HB VAL 73 - HN VAL 38 9.091% * 1.8892% (0.18 0.76 0.18) = 1.889% kept HB3 GLN 49 - HN VAL 38 9.091% * 1.4159% (0.89 0.11 0.02) = 1.416% kept QD LYS+ 66 - HN VAL 38 9.091% * 0.2513% (0.89 0.02 0.02) = 0.251% HB3 LYS+ 58 - HN VAL 38 9.091% * 0.2151% (0.76 0.02 0.02) = 0.215% HB2 LEU 57 - HN VAL 38 9.091% * 0.1825% (0.64 0.02 0.02) = 0.182% QB ARG+ 115 - HN VAL 38 9.091% * 0.1625% (0.57 0.02 0.02) = 0.163% QD LYS+ 58 - HN VAL 38 9.091% * 0.1322% (0.47 0.02 0.02) = 0.132% Peak 815 (1.90, 7.34, 117.87 ppm): 10 chemical-shift based assignments, quality = 0.547, support = 4.88, residual support = 38.6: HB VAL 39 - HN VAL 38 10.000% * 88.4905% (0.57 5.48 43.62) = 88.490% kept HB3 GLN 56 - HN VAL 38 10.000% * 3.7131% (0.27 0.48 0.02) = 3.713% kept HB2 LYS+ 66 - HN VAL 38 10.000% * 2.4675% (0.57 0.15 0.02) = 2.468% kept QB GLU- 60 - HN VAL 38 10.000% * 2.2744% (0.18 0.46 0.50) = 2.274% kept QB GLU- 89 - HN VAL 38 10.000% * 1.5709% (0.64 0.09 0.02) = 1.571% kept HB3 LYS+ 33 - HN VAL 38 10.000% * 0.4332% (0.77 0.02 0.02) = 0.433% QB GLU- 101 - HN VAL 38 10.000% * 0.4332% (0.77 0.02 0.02) = 0.433% QB GLU- 94 - HN VAL 38 10.000% * 0.2628% (0.47 0.02 0.02) = 0.263% QB GLU- 98 - HN VAL 38 10.000% * 0.2431% (0.43 0.02 0.02) = 0.243% HB2 LYS+ 69 - HN VAL 38 10.000% * 0.1112% (0.20 0.02 0.02) = 0.111% Peak 818 (6.74, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 819 (3.05, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 820 (7.42, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 821 (4.79, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 822 (1.60, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 823 (1.36, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 824 (2.27, 7.42, 117.40 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 825 (1.85, 8.74, 117.35 ppm): 13 chemical-shift based assignments, quality = 0.794, support = 6.69, residual support = 100.3: O QB LYS+ 32 - HN LYS+ 32 7.692% * 69.9377% (0.92 10.0 7.18 112.90) = 69.938% kept HG2 LYS+ 32 - HN LYS+ 32 7.692% * 17.7679% (0.57 1.0 8.21 112.90) = 17.768% kept HB2 LEU 50 - HN LYS+ 32 7.692% * 3.6196% (0.68 1.0 1.40 4.39) = 3.620% kept HB2 LEU 35 - HN LYS+ 32 7.692% * 2.9857% (0.21 1.0 3.76 23.77) = 2.986% kept HG LEU 35 - HN LYS+ 32 7.692% * 1.7080% (0.21 1.0 2.15 23.77) = 1.708% kept HB VAL 82 - HN LYS+ 32 7.692% * 1.2903% (0.92 1.0 0.37 0.02) = 1.290% kept HB2 LYS+ 58 - HN LYS+ 32 7.692% * 1.1696% (0.64 1.0 0.48 0.70) = 1.170% kept HB3 LYS+ 58 - HN LYS+ 32 7.692% * 0.8245% (0.16 1.0 1.34 0.70) = 0.824% QG2 THR 10 - HN LYS+ 32 7.692% * 0.5606% (0.13 1.0 1.12 0.76) = 0.561% HG3 PRO 17 - HN LYS+ 32 7.692% * 0.0689% (0.90 1.0 0.02 4.70) = 0.069% QB GLU- 60 - HN LYS+ 32 7.692% * 0.0293% (0.38 1.0 0.02 0.02) = 0.029% HB2 LYS+ 69 - HN LYS+ 32 7.692% * 0.0268% (0.35 1.0 0.02 0.57) = 0.027% QB GLU- 98 - HN LYS+ 32 7.692% * 0.0110% (0.14 1.0 0.02 0.02) = 0.011% Peak 826 (2.07, 8.74, 117.35 ppm): 7 chemical-shift based assignments, quality = 0.851, support = 6.86, residual support = 78.2: HB2 LEU 31 - HN LYS+ 32 14.286% * 91.4041% (0.92 7.37 85.36) = 91.404% kept HG3 GLN 49 - HN LYS+ 32 14.286% * 3.9149% (0.21 1.39 0.02) = 3.915% kept HB2 LEU 28 - HN LYS+ 32 14.286% * 3.9148% (0.16 1.77 3.68) = 3.915% kept HB VAL 38 - HN LYS+ 32 14.286% * 0.2479% (0.92 0.02 0.02) = 0.248% HB2 GLN 56 - HN LYS+ 32 14.286% * 0.2441% (0.90 0.02 0.02) = 0.244% HB VAL 43 - HN LYS+ 32 14.286% * 0.2112% (0.78 0.02 0.02) = 0.211% HG3 GLN 56 - HN LYS+ 32 14.286% * 0.0631% (0.23 0.02 0.02) = 0.063% Peak 827 (1.10, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.843, support = 6.08, residual support = 78.4: HG3 LYS+ 32 - HN LYS+ 32 11.111% * 67.5948% (0.90 7.92 112.90) = 67.595% kept HG3 LYS+ 20 - HN LYS+ 32 11.111% * 21.6781% (0.88 2.59 7.51) = 21.678% kept HB3 LYS+ 20 - HN LYS+ 32 11.111% * 6.4341% (0.35 1.94 7.51) = 6.434% kept QG2 THR 10 - HN LYS+ 32 11.111% * 2.7940% (0.26 1.12 0.76) = 2.794% kept QG2 THR 11 - HN LYS+ 32 11.111% * 1.3609% (0.93 0.16 0.02) = 1.361% kept QG2 THR 2 - HN LYS+ 32 11.111% * 0.0441% (0.23 0.02 0.02) = 0.044% QG2 THR 14 - HN LYS+ 32 11.111% * 0.0394% (0.21 0.02 0.02) = 0.039% HG3 ARG+ 78 - HN LYS+ 32 11.111% * 0.0273% (0.14 0.02 0.70) = 0.027% HB3 LEU 68 - HN LYS+ 32 11.111% * 0.0273% (0.14 0.02 0.02) = 0.027% Peak 828 (3.61, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.916, support = 7.37, residual support = 107.5: O HA LYS+ 32 - HN LYS+ 32 33.333% * 95.1002% (0.93 10.0 7.71 112.90) = 95.100% kept HD3 PRO 17 - HN LYS+ 32 33.333% * 2.7319% (0.64 1.0 0.83 4.70) = 2.732% kept HA ALA 24 - HN LYS+ 32 33.333% * 2.1679% (0.57 1.0 0.75 0.02) = 2.168% kept Peak 829 (1.29, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.772, support = 4.68, residual support = 45.4: HB3 LEU 31 - HN LYS+ 32 10.000% * 52.6350% (0.78 7.73 85.36) = 52.635% kept QG LYS+ 21 - HN LYS+ 32 10.000% * 12.2043% (0.88 1.58 0.87) = 12.204% kept HB3 LYS+ 21 - HN LYS+ 32 10.000% * 9.1764% (0.60 1.74 0.87) = 9.176% kept HG12 ILE 48 - HN LYS+ 32 10.000% * 8.8879% (0.90 1.13 0.81) = 8.888% kept QG2 THR 10 - HN LYS+ 32 10.000% * 7.3133% (0.75 1.12 0.76) = 7.313% kept QG LYS+ 92 - HN LYS+ 32 10.000% * 5.4915% (0.92 0.69 0.02) = 5.491% kept QG LYS+ 99 - HN LYS+ 32 10.000% * 2.2488% (0.45 0.57 0.18) = 2.249% kept HG2 LYS+ 20 - HN LYS+ 32 10.000% * 1.8964% (0.14 1.51 7.51) = 1.896% kept HG13 ILE 79 - HN LYS+ 32 10.000% * 0.0794% (0.45 0.02 0.02) = 0.079% QB ALA 116 - HN LYS+ 32 10.000% * 0.0670% (0.38 0.02 0.02) = 0.067% Peak 830 (7.67, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 7.6, residual support = 35.6: T HN LYS+ 33 - HN LYS+ 32 33.333% * 92.0918% (0.93 10.00 8.07 38.57) = 92.092% kept HN GLY 72 - HN LYS+ 32 33.333% * 6.6065% (0.57 1.00 2.34 1.33) = 6.606% kept HN VAL 73 - HN LYS+ 32 33.333% * 1.3017% (0.35 1.00 0.75 0.02) = 1.302% kept Peak 831 (8.74, 8.74, 117.35 ppm): 1 diagonal assignment: HN LYS+ 32 - HN LYS+ 32 (0.92) kept Peak 832 (8.18, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.734, support = 7.95, residual support = 70.6: T HN LEU 31 - HN LYS+ 32 10.000% * 82.7323% (0.71 10.00 9.40 85.36) = 82.732% kept HN LYS+ 99 - HN LYS+ 32 10.000% * 7.6378% (0.93 1.00 1.41 0.18) = 7.638% kept HN GLY 87 - HN LYS+ 32 10.000% * 4.6937% (0.78 1.00 1.04 0.12) = 4.694% kept HN GLY 86 - HN LYS+ 32 10.000% * 2.2979% (0.75 1.00 0.53 0.02) = 2.298% kept HN MET 96 - HN LYS+ 32 10.000% * 2.0241% (0.93 1.00 0.38 0.02) = 2.024% kept HN GLY 64 - HN LYS+ 32 10.000% * 0.3701% (0.75 1.00 0.09 0.02) = 0.370% HN GLY 108 - HN LYS+ 32 10.000% * 0.1083% (0.93 1.00 0.02 0.02) = 0.108% HN TYR 107 - HN LYS+ 32 10.000% * 0.0613% (0.53 1.00 0.02 0.02) = 0.061% HN SER 113 - HN LYS+ 32 10.000% * 0.0445% (0.38 1.00 0.02 0.02) = 0.045% HN ALA 116 - HN LYS+ 32 10.000% * 0.0301% (0.26 1.00 0.02 0.02) = 0.030% Peak 833 (4.34, 8.74, 117.35 ppm): 9 chemical-shift based assignments, quality = 0.851, support = 2.16, residual support = 1.46: HA ASN 29 - HN LYS+ 32 11.111% * 53.7876% (0.93 3.31 2.53) = 53.788% kept HA LYS+ 66 - HN LYS+ 32 11.111% * 14.4731% (0.90 0.91 0.10) = 14.473% kept HA ALA 65 - HN LYS+ 32 11.111% * 13.6346% (0.81 0.96 0.25) = 13.635% kept HA LYS+ 69 - HN LYS+ 32 11.111% * 7.9750% (0.86 0.53 0.57) = 7.975% kept HB2 SER 67 - HN LYS+ 32 11.111% * 6.4145% (0.57 0.64 0.02) = 6.414% kept HA VAL 4 - HN LYS+ 32 11.111% * 3.3295% (0.21 0.91 0.02) = 3.329% kept HA ASP- 75 - HN LYS+ 32 11.111% * 0.1726% (0.49 0.02 0.02) = 0.173% HA SER 95 - HN LYS+ 32 11.111% * 0.1119% (0.32 0.02 0.02) = 0.112% HA ASP- 55 - HN LYS+ 32 11.111% * 0.1013% (0.29 0.02 0.02) = 0.101% Peak 834 (0.66, 8.74, 117.35 ppm): 2 chemical-shift based assignments, quality = 0.929, support = 7.16, residual support = 72.1: QD1 LEU 31 - HN LYS+ 32 50.000% * 84.3447% (0.93 8.20 85.36) = 84.345% kept QD1 ILE 48 - HN LYS+ 32 50.000% * 15.6553% (0.90 1.58 0.81) = 15.655% kept Peak 835 (3.84, 8.74, 117.35 ppm): 8 chemical-shift based assignments, quality = 0.515, support = 5.94, residual support = 67.2: O HA LEU 31 - HN LYS+ 32 12.500% * 78.0118% (0.42 10.0 7.31 85.36) = 78.012% kept HD2 PRO 17 - HN LYS+ 32 12.500% * 11.9218% (0.86 1.0 1.48 4.70) = 11.922% kept QB SER 103 - HN LYS+ 32 12.500% * 5.5188% (0.90 1.0 0.66 0.02) = 5.519% kept HA1 GLY 64 - HN LYS+ 32 12.500% * 3.8012% (0.93 1.0 0.44 0.02) = 3.801% kept QB SER 113 - HN LYS+ 32 12.500% * 0.6506% (0.75 1.0 0.09 0.02) = 0.651% QB SER 95 - HN LYS+ 32 12.500% * 0.0344% (0.18 1.0 0.02 0.02) = 0.034% HB THR 41 - HN LYS+ 32 12.500% * 0.0344% (0.18 1.0 0.02 0.37) = 0.034% HA VAL 39 - HN LYS+ 32 12.500% * 0.0268% (0.14 1.0 0.02 0.02) = 0.027% Peak 836 (1.68, 8.74, 117.35 ppm): 7 chemical-shift based assignments, quality = 0.673, support = 1.19, residual support = 0.59: HB3 LYS+ 58 - HN LYS+ 32 14.286% * 54.3315% (0.91 1.34 0.70) = 54.332% kept QG2 THR 10 - HN LYS+ 32 14.286% * 23.4628% (0.47 1.12 0.76) = 23.463% kept QD LYS+ 99 - HN LYS+ 32 14.286% * 17.2887% (0.38 1.01 0.18) = 17.289% kept HB VAL 4 - HN LYS+ 32 14.286% * 3.6529% (0.14 0.57 0.02) = 3.653% kept HG LEU 7 - HN LYS+ 32 14.286% * 0.8595% (0.23 0.08 0.02) = 0.859% QB LYS+ 118 - HN LYS+ 32 14.286% * 0.2582% (0.29 0.02 0.02) = 0.258% QD LYS+ 109 - HN LYS+ 32 14.286% * 0.1465% (0.16 0.02 0.02) = 0.146% Peak 837 (2.96, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.431, support = 4.57, residual support = 52.0: HE3 LYS+ 32 - HN LYS+ 32 10.000% * 32.3948% (0.35 7.23 112.90) = 32.395% kept HD3 LYS+ 33 - HN LYS+ 32 10.000% * 20.9518% (0.32 5.15 38.57) = 20.952% kept HE2 LYS+ 33 - HN LYS+ 32 10.000% * 17.9422% (0.32 4.41 38.57) = 17.942% kept HG2 MET 26 - HN LYS+ 32 10.000% * 14.8291% (0.75 1.55 2.18) = 14.829% kept HB3 PHE 91 - HN LYS+ 32 10.000% * 10.0218% (0.68 1.16 1.14) = 10.022% kept HB2 PHE 51 - HN LYS+ 32 10.000% * 2.1415% (0.53 0.32 0.02) = 2.141% kept HE3 LYS+ 58 - HN LYS+ 32 10.000% * 1.1715% (0.32 0.29 0.70) = 1.172% kept HB2 ASP- 55 - HN LYS+ 32 10.000% * 0.2141% (0.84 0.02 0.02) = 0.214% HB2 ASP- 52 - HN LYS+ 32 10.000% * 0.1885% (0.14 0.10 0.02) = 0.188% HB3 TYR 107 - HN LYS+ 32 10.000% * 0.1448% (0.57 0.02 0.02) = 0.145% Peak 838 (3.97, 8.74, 117.35 ppm): 3 chemical-shift based assignments, quality = 0.64, support = 2.04, residual support = 2.61: HA LEU 28 - HN LYS+ 32 33.333% * 68.8570% (0.78 2.35 3.68) = 68.857% kept HA GLU- 36 - HN LYS+ 32 33.333% * 19.3455% (0.32 1.62 0.32) = 19.345% kept QA GLY 87 - HN LYS+ 32 33.333% * 11.7975% (0.35 0.90 0.12) = 11.797% kept Peak 839 (0.84, 8.74, 117.35 ppm): 11 chemical-shift based assignments, quality = 0.748, support = 0.762, residual support = 0.894: HG LEU 71 - HN LYS+ 32 9.091% * 28.5461% (0.81 1.02 0.77) = 28.546% kept QG1 VAL 84 - HN LYS+ 32 9.091% * 15.9551% (0.88 0.53 0.02) = 15.955% kept QD1 LEU 50 - HN LYS+ 32 9.091% * 15.1233% (0.26 1.69 4.39) = 15.123% kept QG2 VAL 84 - HN LYS+ 32 9.091% * 12.8658% (0.92 0.41 0.02) = 12.866% kept QG2 ILE 79 - HN LYS+ 32 9.091% * 12.8586% (0.90 0.41 0.02) = 12.859% kept QG2 ILE 9 - HN LYS+ 32 9.091% * 4.8147% (0.90 0.16 0.02) = 4.815% kept QD1 ILE 9 - HN LYS+ 32 9.091% * 4.4743% (0.84 0.16 0.02) = 4.474% kept QD2 LEU 37 - HN LYS+ 32 9.091% * 4.1896% (0.53 0.23 0.02) = 4.190% kept QG2 VAL 39 - HN LYS+ 32 9.091% * 0.6297% (0.92 0.02 0.02) = 0.630% QD1 LEU 68 - HN LYS+ 32 9.091% * 0.4156% (0.60 0.02 0.02) = 0.416% QD2 LEU 61 - HN LYS+ 32 9.091% * 0.1271% (0.18 0.02 0.02) = 0.127% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 840 (1.90, 7.67, 117.33 ppm): 9 chemical-shift based assignments, quality = 0.883, support = 6.27, residual support = 94.2: O HB3 LYS+ 33 - HN LYS+ 33 11.111% * 98.8358% (0.89 10.0 6.34 95.34) = 98.836% kept HB3 GLU- 19 - HN LYS+ 33 11.111% * 0.7672% (0.14 1.0 1.00 0.02) = 0.767% HB2 LYS+ 66 - HN LYS+ 33 11.111% * 0.0865% (0.78 1.0 0.02 0.02) = 0.086% QB GLU- 94 - HN LYS+ 33 11.111% * 0.0762% (0.69 1.0 0.02 0.02) = 0.076% QB GLU- 101 - HN LYS+ 33 11.111% * 0.0645% (0.58 1.0 0.02 0.02) = 0.065% HB3 GLN 56 - HN LYS+ 33 11.111% * 0.0525% (0.47 1.0 0.02 0.02) = 0.052% QB GLU- 89 - HN LYS+ 33 11.111% * 0.0485% (0.44 1.0 0.02 0.02) = 0.049% HB VAL 39 - HN LYS+ 33 11.111% * 0.0410% (0.37 1.0 0.02 0.02) = 0.041% QB GLU- 98 - HN LYS+ 33 11.111% * 0.0277% (0.25 1.0 0.02 0.02) = 0.028% Peak 841 (3.89, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.887, support = 5.87, residual support = 92.4: O HA LYS+ 33 - HN LYS+ 33 8.333% * 96.8835% (0.90 10.0 6.04 95.34) = 96.883% kept HA LEU 68 - HN LYS+ 33 8.333% * 2.5142% (0.62 1.0 0.75 0.02) = 2.514% kept HB3 SER 45 - HN LYS+ 33 8.333% * 0.2511% (0.62 1.0 0.08 0.63) = 0.251% HA VAL 38 - HN LYS+ 33 8.333% * 0.0952% (0.88 1.0 0.02 0.02) = 0.095% HB3 SER 67 - HN LYS+ 33 8.333% * 0.0550% (0.51 1.0 0.02 0.02) = 0.055% HA1 GLY 108 - HN LYS+ 33 8.333% * 0.0473% (0.44 1.0 0.02 0.02) = 0.047% HB3 SER 27 - HN LYS+ 33 8.333% * 0.0473% (0.44 1.0 0.02 0.20) = 0.047% HA VAL 39 - HN LYS+ 33 8.333% * 0.0300% (0.28 1.0 0.02 0.02) = 0.030% QB SER 95 - HN LYS+ 33 8.333% * 0.0242% (0.22 1.0 0.02 0.02) = 0.024% HB THR 41 - HN LYS+ 33 8.333% * 0.0242% (0.22 1.0 0.02 0.02) = 0.024% HA2 GLY 76 - HN LYS+ 33 8.333% * 0.0150% (0.14 1.0 0.02 0.02) = 0.015% HD3 PRO 23 - HN LYS+ 33 8.333% * 0.0131% (0.12 1.0 0.02 0.02) = 0.013% Peak 842 (7.67, 7.67, 117.33 ppm): 1 diagonal assignment: HN LYS+ 33 - HN LYS+ 33 (0.90) kept Peak 843 (8.73, 7.67, 117.33 ppm): 2 chemical-shift based assignments, quality = 0.872, support = 7.57, residual support = 35.6: T HN LYS+ 32 - HN LYS+ 33 50.000% * 92.2909% (0.87 10.00 8.07 38.57) = 92.291% kept HN LYS+ 20 - HN LYS+ 33 50.000% * 7.7091% (0.90 1.00 1.62 0.68) = 7.709% kept Peak 844 (1.50, 7.67, 117.33 ppm): 9 chemical-shift based assignments, quality = 0.739, support = 5.23, residual support = 62.4: QG LYS+ 33 - HN LYS+ 33 11.111% * 55.1066% (0.83 7.05 95.34) = 55.107% kept QD LYS+ 32 - HN LYS+ 33 11.111% * 25.1708% (0.58 4.59 38.57) = 25.171% kept QG2 THR 10 - HN LYS+ 33 11.111% * 9.2750% (0.86 1.15 0.75) = 9.275% kept HB3 LYS+ 58 - HN LYS+ 33 11.111% * 4.0649% (0.30 1.44 2.00) = 4.065% kept HB3 ARG+ 47 - HN LYS+ 33 11.111% * 2.2536% (0.88 0.27 0.02) = 2.254% kept QD LYS+ 21 - HN LYS+ 33 11.111% * 1.5296% (0.37 0.44 0.02) = 1.530% kept HB2 LYS+ 21 - HN LYS+ 33 11.111% * 1.3146% (0.37 0.38 0.02) = 1.315% kept HG12 ILE 9 - HN LYS+ 33 11.111% * 1.2554% (0.89 0.15 0.02) = 1.255% kept QD LYS+ 118 - HN LYS+ 33 11.111% * 0.0297% (0.16 0.02 0.02) = 0.030% Peak 845 (3.61, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.822, support = 6.64, residual support = 37.5: O HA LYS+ 32 - HN LYS+ 33 33.333% * 97.3325% (0.83 10.0 6.79 38.57) = 97.333% kept HD3 PRO 17 - HN LYS+ 33 33.333% * 2.6241% (0.44 1.0 1.02 0.02) = 2.624% kept HA ALA 24 - HN LYS+ 33 33.333% * 0.0433% (0.37 1.0 0.02 0.02) = 0.043% Peak 846 (1.03, 7.67, 117.33 ppm): 7 chemical-shift based assignments, quality = 0.183, support = 1.27, residual support = 1.77: QD2 LEU 71 - HN LYS+ 33 14.286% * 51.4103% (0.20 1.74 2.87) = 51.410% kept QG2 THR 10 - HN LYS+ 33 14.286% * 23.9894% (0.14 1.15 0.75) = 23.989% kept HB3 LEU 50 - HN LYS+ 33 14.286% * 10.6581% (0.20 0.36 0.02) = 10.658% kept QG1 VAL 43 - HN LYS+ 33 14.286% * 10.6415% (0.14 0.52 1.08) = 10.641% kept QG2 THR 62 - HN LYS+ 33 14.286% * 1.7153% (0.58 0.02 0.02) = 1.715% kept QG2 THR 106 - HN LYS+ 33 14.286% * 0.9951% (0.34 0.02 0.02) = 0.995% QG1 VAL 38 - HN LYS+ 33 14.286% * 0.5903% (0.20 0.02 0.02) = 0.590% Not enough quality. Peak unassigned. Peak 847 (4.38, 7.67, 117.33 ppm): 8 chemical-shift based assignments, quality = 0.788, support = 3.08, residual support = 4.36: HA ASP- 70 - HN LYS+ 33 12.500% * 48.2150% (0.85 4.44 7.56) = 48.215% kept HA LYS+ 58 - HN LYS+ 33 12.500% * 24.2081% (0.78 2.43 2.00) = 24.208% kept HA ARG+ 110 - HN LYS+ 33 12.500% * 15.0642% (0.87 1.36 1.03) = 15.064% kept HA VAL 4 - HN LYS+ 33 12.500% * 9.2133% (0.47 1.52 0.80) = 9.213% kept HA GLN 56 - HN LYS+ 33 12.500% * 2.0089% (0.40 0.39 0.02) = 2.009% kept HA1 GLY 59 - HN LYS+ 33 12.500% * 1.2101% (0.37 0.26 0.02) = 1.210% kept HB2 SER 67 - HN LYS+ 33 12.500% * 0.0402% (0.16 0.02 0.02) = 0.040% HB THR 42 - HN LYS+ 33 12.500% * 0.0402% (0.16 0.02 0.44) = 0.040% Peak 848 (1.66, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.775, support = 1.34, residual support = 1.26: QD LYS+ 99 - HN LYS+ 33 10.000% * 38.8689% (0.88 1.51 0.98) = 38.869% kept HB3 LYS+ 58 - HN LYS+ 33 10.000% * 37.6597% (0.90 1.44 2.00) = 37.660% kept QG2 THR 10 - HN LYS+ 33 10.000% * 16.6623% (0.50 1.15 0.75) = 16.662% kept QD LYS+ 92 - HN LYS+ 33 10.000% * 3.0900% (0.25 0.42 0.02) = 3.090% kept HB2 ARG+ 47 - HN LYS+ 33 10.000% * 2.0368% (0.16 0.44 0.02) = 2.037% kept QB LYS+ 118 - HN LYS+ 33 10.000% * 0.4857% (0.83 0.02 0.02) = 0.486% HG LEU 7 - HN LYS+ 33 10.000% * 0.4564% (0.78 0.02 0.02) = 0.456% HB2 LEU 7 - HN LYS+ 33 10.000% * 0.3614% (0.62 0.02 0.02) = 0.361% QD LYS+ 119 - HN LYS+ 33 10.000% * 0.2163% (0.37 0.02 0.02) = 0.216% QD LYS+ 120 - HN LYS+ 33 10.000% * 0.1624% (0.28 0.02 0.02) = 0.162% Peak 849 (2.93, 7.67, 117.33 ppm): 13 chemical-shift based assignments, quality = 0.708, support = 4.61, residual support = 70.8: HD3 LYS+ 33 - HN LYS+ 33 7.692% * 39.6638% (0.75 6.17 95.34) = 39.664% kept HE2 LYS+ 33 - HN LYS+ 33 7.692% * 33.4675% (0.75 5.21 95.34) = 33.467% kept HB2 ASP- 70 - HN LYS+ 33 7.692% * 12.5170% (0.58 2.52 7.56) = 12.517% kept HB2 ASP- 30 - HN LYS+ 33 7.692% * 5.6504% (0.58 1.14 1.33) = 5.650% kept HE3 LYS+ 58 - HN LYS+ 33 7.692% * 3.6270% (0.75 0.56 2.00) = 3.627% kept HB3 PHE 16 - HN LYS+ 33 7.692% * 3.5152% (0.69 0.60 0.16) = 3.515% kept HD3 ARG+ 74 - HN LYS+ 33 7.692% * 0.5848% (0.34 0.20 0.02) = 0.585% HB2 PHE 51 - HN LYS+ 33 7.692% * 0.4021% (0.55 0.09 0.02) = 0.402% HG2 MET 26 - HN LYS+ 33 7.692% * 0.3192% (0.34 0.11 1.33) = 0.319% HB2 ASP- 63 - HN LYS+ 33 7.692% * 0.0995% (0.58 0.02 0.02) = 0.100% HB3 TYR 107 - HN LYS+ 33 7.692% * 0.0871% (0.51 0.02 0.02) = 0.087% HB2 ASP- 55 - HN LYS+ 33 7.692% * 0.0428% (0.25 0.02 0.02) = 0.043% HB2 ASP- 54 - HN LYS+ 33 7.692% * 0.0237% (0.14 0.02 0.02) = 0.024% Peak 851 (8.05, 7.67, 117.33 ppm): 6 chemical-shift based assignments, quality = 0.688, support = 3.15, residual support = 2.34: HN LEU 35 - HN LYS+ 33 16.667% * 51.0130% (0.78 4.25 4.00) = 51.013% kept HN ASP- 30 - HN LYS+ 33 16.667% * 17.4950% (0.31 3.71 1.33) = 17.495% kept HN PHE 91 - HN LYS+ 33 16.667% * 16.4086% (0.72 1.48 0.24) = 16.409% kept HN VAL 114 - HN LYS+ 33 16.667% * 9.8765% (0.87 0.74 0.15) = 9.876% kept HN ASP- 44 - HN LYS+ 33 16.667% * 3.1604% (0.47 0.43 0.23) = 3.160% kept HN LYS+ 92 - HN LYS+ 33 16.667% * 2.0466% (0.78 0.17 0.02) = 2.047% kept Peak 852 (2.03, 7.67, 117.33 ppm): 12 chemical-shift based assignments, quality = 0.551, support = 2.14, residual support = 9.51: HB3 LYS+ 34 - HN LYS+ 33 8.333% * 49.4085% (0.34 3.81 18.73) = 49.408% kept QB LYS+ 99 - HN LYS+ 33 8.333% * 24.2857% (0.85 0.74 0.98) = 24.286% kept HB VAL 114 - HN LYS+ 33 8.333% * 11.5776% (0.88 0.34 0.15) = 11.578% kept HG3 GLN 49 - HN LYS+ 33 8.333% * 9.8904% (0.72 0.36 0.02) = 9.890% kept HB ILE 9 - HN LYS+ 33 8.333% * 1.2879% (0.22 0.15 0.02) = 1.288% kept QB MET 18 - HN LYS+ 33 8.333% * 0.6891% (0.90 0.02 0.02) = 0.689% HB VAL 97 - HN LYS+ 33 8.333% * 0.6769% (0.88 0.02 0.02) = 0.677% HB ILE 79 - HN LYS+ 33 8.333% * 0.6533% (0.85 0.02 0.02) = 0.653% QG MET 96 - HN LYS+ 33 8.333% * 0.6533% (0.85 0.02 0.02) = 0.653% HG3 GLU- 60 - HN LYS+ 33 8.333% * 0.4468% (0.58 0.02 0.02) = 0.447% HG3 MET 46 - HN LYS+ 33 8.333% * 0.3096% (0.40 0.02 0.02) = 0.310% QG MET 102 - HN LYS+ 33 8.333% * 0.1209% (0.16 0.02 0.02) = 0.121% Peak 853 (2.14, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.238, support = 3.43, residual support = 13.3: HB2 LYS+ 34 - HN LYS+ 33 33.333% * 68.9707% (0.20 4.54 18.73) = 68.971% kept HB ILE 48 - HN LYS+ 33 33.333% * 27.4664% (0.34 1.07 1.05) = 27.466% kept HB2 GLU- 36 - HN LYS+ 33 33.333% * 3.5629% (0.18 0.26 1.71) = 3.563% kept Peak 855 (2.08, 8.32, 117.31 ppm): 6 chemical-shift based assignments, quality = 0.543, support = 5.0, residual support = 183.6: O HB2 GLN 56 - HN GLN 56 16.667% * 71.2734% (0.52 10.0 4.57 185.95) = 71.273% kept HG3 GLN 56 - HN GLN 56 16.667% * 27.4465% (0.63 1.0 6.35 185.95) = 27.447% kept HB VAL 38 - HN GLN 56 16.667% * 0.6592% (0.56 1.0 0.17 0.02) = 0.659% HB VAL 43 - HN GLN 56 16.667% * 0.4733% (0.90 1.0 0.08 0.02) = 0.473% HB2 LEU 31 - HN GLN 56 16.667% * 0.0764% (0.56 1.0 0.02 0.02) = 0.076% HB2 LEU 28 - HN GLN 56 16.667% * 0.0713% (0.52 1.0 0.02 0.02) = 0.071% Peak 856 (1.93, 8.32, 117.31 ppm): 6 chemical-shift based assignments, quality = 0.803, support = 4.9, residual support = 173.3: O HB3 GLN 56 - HN GLN 56 16.667% * 93.1443% (0.82 10.0 5.21 185.95) = 93.144% kept QB GLU- 94 - HN GLN 56 16.667% * 3.0511% (0.63 1.0 0.86 2.98) = 3.051% kept HB2 LEU 71 - HN GLN 56 16.667% * 2.7750% (0.63 1.0 0.78 0.85) = 2.775% kept HB3 LYS+ 33 - HN GLN 56 16.667% * 0.5991% (0.31 1.0 0.34 0.02) = 0.599% HB3 GLU- 19 - HN GLN 56 16.667% * 0.3717% (0.87 1.0 0.08 2.38) = 0.372% HB2 LYS+ 66 - HN GLN 56 16.667% * 0.0588% (0.52 1.0 0.02 0.02) = 0.059% Peak 857 (8.31, 8.32, 117.31 ppm): 1 diagonal assignment: HN GLN 56 - HN GLN 56 (0.48) kept Peak 858 (2.94, 8.32, 117.31 ppm): 11 chemical-shift based assignments, quality = 0.695, support = 2.64, residual support = 10.9: HB2 ASP- 55 - HN GLN 56 9.091% * 46.1713% (0.59 3.88 12.37) = 46.171% kept HB2 PHE 51 - HN GLN 56 9.091% * 36.7849% (0.87 2.12 13.84) = 36.785% kept HG2 MET 26 - HN GLN 56 9.091% * 8.7646% (0.70 0.62 0.02) = 8.765% kept HE3 LYS+ 58 - HN GLN 56 9.091% * 3.4252% (0.91 0.19 3.35) = 3.425% kept HB2 ASP- 70 - HN GLN 56 9.091% * 1.8335% (0.25 0.36 0.02) = 1.833% kept HB2 ASP- 63 - HN GLN 56 9.091% * 1.7074% (0.25 0.33 0.02) = 1.707% kept HD3 LYS+ 33 - HN GLN 56 9.091% * 0.3668% (0.91 0.02 0.02) = 0.367% HE2 LYS+ 33 - HN GLN 56 9.091% * 0.3668% (0.91 0.02 0.02) = 0.367% HB3 TYR 107 - HN GLN 56 9.091% * 0.3393% (0.85 0.02 0.02) = 0.339% HB3 PHE 16 - HN GLN 56 9.091% * 0.1380% (0.34 0.02 0.02) = 0.138% HB2 ASP- 30 - HN GLN 56 9.091% * 0.1022% (0.25 0.02 0.02) = 0.102% Peak 859 (4.42, 8.32, 117.31 ppm): 9 chemical-shift based assignments, quality = 0.664, support = 5.11, residual support = 170.3: O HA GLN 56 - HN GLN 56 11.111% * 91.5482% (0.67 10.0 5.51 185.95) = 91.548% kept HA1 GLY 59 - HN GLN 56 11.111% * 5.1666% (0.70 1.0 1.07 1.70) = 5.167% kept HB THR 42 - HN GLN 56 11.111% * 1.7434% (0.90 1.0 0.28 0.02) = 1.743% kept HA ASP- 70 - HN GLN 56 11.111% * 1.0970% (0.20 1.0 0.78 0.02) = 1.097% kept HA SER 113 - HN GLN 56 11.111% * 0.1258% (0.91 1.0 0.02 0.02) = 0.126% HA SER 103 - HN GLN 56 11.111% * 0.1217% (0.88 1.0 0.02 0.02) = 0.122% HA TYR 107 - HN GLN 56 11.111% * 0.1193% (0.87 1.0 0.02 0.02) = 0.119% HA ASP- 30 - HN GLN 56 11.111% * 0.0430% (0.31 1.0 0.02 0.02) = 0.043% HA TYR 77 - HN GLN 56 11.111% * 0.0351% (0.25 1.0 0.02 0.29) = 0.035% Peak 860 (2.32, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.531, support = 5.6, residual support = 169.1: HG2 GLN 56 - HN GLN 56 50.000% * 90.9364% (0.56 6.04 185.95) = 90.936% kept HG2 GLU- 60 - HN GLN 56 50.000% * 9.0636% (0.28 1.18 0.02) = 9.064% kept Peak 861 (4.78, 8.32, 117.31 ppm): 1 chemical-shift based assignment, quality = 0.344, support = 0.236, residual support = 0.236: HA GLN 49 - HN GLN 56 100.000% *100.0000% (0.34 0.24 0.24) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 862 (2.70, 8.32, 117.31 ppm): 3 chemical-shift based assignments, quality = 0.792, support = 2.46, residual support = 9.49: HB3 PHE 51 - HN GLN 56 33.333% * 68.1871% (0.77 3.23 13.84) = 68.187% kept HB2 ASP- 93 - HN GLN 56 33.333% * 24.1503% (0.91 0.96 0.21) = 24.150% kept HB2 ASP- 44 - HN GLN 56 33.333% * 7.6626% (0.63 0.44 0.02) = 7.663% kept Peak 865 (5.14, 8.32, 117.31 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 3.7, residual support = 13.0: HA PHE 51 - HN GLN 56 25.000% * 93.8447% (0.92 3.92 13.84) = 93.845% kept HA THR 11 - HN GLN 56 25.000% * 4.2746% (0.41 0.40 0.02) = 4.275% kept HA MET 46 - HN GLN 56 25.000% * 1.5903% (0.18 0.34 0.02) = 1.590% kept HA LEU 7 - HN GLN 56 25.000% * 0.2905% (0.56 0.02 0.02) = 0.290% Peak 866 (6.71, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 3.57, residual support = 12.2: QD PHE 51 - HN GLN 56 50.000% * 88.3195% (0.77 3.99 13.84) = 88.319% kept QD TYR 5 - HN GLN 56 50.000% * 11.6805% (0.91 0.44 0.02) = 11.681% kept Peak 867 (7.60, 8.32, 117.31 ppm): 4 chemical-shift based assignments, quality = 0.902, support = 2.38, residual support = 59.8: T HN ASP- 75 - HN GLN 56 25.000% * 67.7471% (0.92 10.00 1.07 1.30) = 67.747% kept HE21 GLN 56 - HN GLN 56 25.000% * 31.7036% (0.88 1.00 5.21 185.95) = 31.704% kept T HD21 ASN 88 - HN GLN 56 25.000% * 0.4300% (0.31 10.00 0.02 0.02) = 0.430% HN TYR 77 - HN GLN 56 25.000% * 0.1193% (0.87 1.00 0.02 0.29) = 0.119% Peak 868 (3.83, 8.32, 117.31 ppm): 5 chemical-shift based assignments, quality = 0.842, support = 1.36, residual support = 1.86: HA1 GLY 64 - HN GLN 56 20.000% * 95.4028% (0.85 1.42 1.95) = 95.403% kept QB SER 113 - HN GLN 56 20.000% * 1.4272% (0.90 0.02 0.02) = 1.427% kept QB SER 103 - HN GLN 56 20.000% * 1.1127% (0.70 0.02 0.02) = 1.113% kept HA LEU 31 - HN GLN 56 20.000% * 1.0573% (0.67 0.02 0.02) = 1.057% kept HD2 PRO 17 - HN GLN 56 20.000% * 1.0001% (0.63 0.02 0.02) = 1.000% kept Peak 870 (2.62, 7.60, 117.07 ppm): 10 chemical-shift based assignments, quality = 0.459, support = 4.89, residual support = 27.4: O HB3 ASP- 75 - HN ASP- 75 10.000% * 71.8519% (0.39 10.0 6.05 35.60) = 71.852% kept HB3 ASP- 6 - HN ASP- 75 10.000% * 17.4310% (0.65 1.0 2.90 10.69) = 17.431% kept HE2 LYS+ 32 - HN ASP- 75 10.000% * 2.9687% (0.65 1.0 0.49 0.02) = 2.969% kept HB3 ASP- 70 - HN ASP- 75 10.000% * 2.4989% (0.72 1.0 0.37 0.02) = 2.499% kept QB MET 102 - HN ASP- 75 10.000% * 2.4002% (0.69 1.0 0.38 0.02) = 2.400% kept QB ASN 29 - HN ASP- 75 10.000% * 1.8621% (0.72 1.0 0.28 0.02) = 1.862% kept HB3 HIS 80 - HN ASP- 75 10.000% * 0.8020% (0.24 1.0 0.37 0.12) = 0.802% QE LYS+ 99 - HN ASP- 75 10.000% * 0.1269% (0.69 1.0 0.02 0.02) = 0.127% HB3 ASP- 93 - HN ASP- 75 10.000% * 0.0346% (0.19 1.0 0.02 0.02) = 0.035% QB ASP- 105 - HN ASP- 75 10.000% * 0.0237% (0.13 1.0 0.02 0.02) = 0.024% Peak 871 (1.40, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.924, support = 7.2, residual support = 62.2: HB2 ARG+ 74 - HN ASP- 75 11.111% * 91.6733% (0.94 7.82 67.81) = 91.673% kept QG2 THR 10 - HN ASP- 75 11.111% * 5.1610% (0.93 0.44 0.02) = 5.161% kept QG LYS+ 119 - HN ASP- 75 11.111% * 2.6621% (0.65 0.33 0.02) = 2.662% kept QB ALA 65 - HN ASP- 75 11.111% * 0.1809% (0.72 0.02 0.02) = 0.181% HG3 LYS+ 66 - HN ASP- 75 11.111% * 0.0888% (0.35 0.02 0.13) = 0.089% HG2 LYS+ 66 - HN ASP- 75 11.111% * 0.0807% (0.32 0.02 0.13) = 0.081% HG2 LYS+ 58 - HN ASP- 75 11.111% * 0.0590% (0.24 0.02 0.02) = 0.059% HG LEU 28 - HN ASP- 75 11.111% * 0.0527% (0.21 0.02 0.02) = 0.053% QB ALA 13 - HN ASP- 75 11.111% * 0.0414% (0.17 0.02 0.02) = 0.041% Peak 872 (3.34, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.851, support = 7.16, residual support = 65.7: O HA ARG+ 74 - HN ASP- 75 33.333% * 83.9691% (0.94 10.0 7.38 67.81) = 83.969% kept HD2 ARG+ 74 - HN ASP- 75 33.333% * 12.5423% (0.39 1.0 7.20 67.81) = 12.542% kept QB TYR 77 - HN ASP- 75 33.333% * 3.4886% (0.46 1.0 1.69 6.07) = 3.489% kept Peak 873 (0.37, 7.60, 117.07 ppm): 1 chemical-shift based assignment, quality = 0.937, support = 6.99, residual support = 67.8: HB3 ARG+ 74 - HN ASP- 75 100.000% *100.0000% (0.94 6.99 67.81) = 100.000% kept Peak 874 (7.59, 7.60, 117.07 ppm): 1 diagonal assignment: HN ASP- 75 - HN ASP- 75 (0.87) kept Peak 875 (6.71, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.863, support = 7.36, residual support = 32.2: QD TYR 5 - HN ASP- 75 50.000% * 78.3088% (0.91 8.53 39.88) = 78.309% kept QD PHE 51 - HN ASP- 75 50.000% * 21.6912% (0.69 3.14 4.42) = 21.691% kept Peak 876 (6.44, 7.60, 117.07 ppm): 1 chemical-shift based assignment, quality = 0.872, support = 5.49, residual support = 39.9: QE TYR 5 - HN ASP- 75 100.000% *100.0000% (0.87 5.49 39.88) = 100.000% kept Peak 877 (4.33, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.903, support = 5.18, residual support = 34.4: O HA ASP- 75 - HN ASP- 75 11.111% * 96.5693% (0.91 10.0 5.34 35.60) = 96.569% kept HA ASP- 55 - HN ASP- 75 11.111% * 3.0047% (0.76 1.0 0.75 0.02) = 3.005% kept HA LYS+ 69 - HN ASP- 75 11.111% * 0.0897% (0.85 1.0 0.02 0.02) = 0.090% HA SER 95 - HN ASP- 75 11.111% * 0.0836% (0.79 1.0 0.02 0.02) = 0.084% HA LYS+ 66 - HN ASP- 75 11.111% * 0.0836% (0.79 1.0 0.02 0.13) = 0.084% HA ASN 29 - HN ASP- 75 11.111% * 0.0765% (0.72 1.0 0.02 0.02) = 0.076% HA VAL 82 - HN ASP- 75 11.111% * 0.0376% (0.35 1.0 0.02 0.02) = 0.038% HA ALA 65 - HN ASP- 75 11.111% * 0.0376% (0.35 1.0 0.02 0.02) = 0.038% HB2 SER 67 - HN ASP- 75 11.111% * 0.0175% (0.17 1.0 0.02 0.25) = 0.018% Peak 878 (2.91, 7.60, 117.07 ppm): 8 chemical-shift based assignments, quality = 0.913, support = 6.93, residual support = 66.8: HD3 ARG+ 74 - HN ASP- 75 12.500% * 98.5261% (0.93 7.03 67.81) = 98.526% kept HB2 ASP- 54 - HN ASP- 75 12.500% * 0.2704% (0.89 0.02 0.02) = 0.270% HE3 LYS+ 33 - HN ASP- 75 12.500% * 0.2639% (0.87 0.02 0.02) = 0.264% HB2 ASP- 70 - HN ASP- 75 12.500% * 0.2289% (0.76 0.02 0.02) = 0.229% HB2 ASP- 63 - HN ASP- 75 12.500% * 0.2289% (0.76 0.02 0.02) = 0.229% HB2 ASP- 30 - HN ASP- 75 12.500% * 0.2289% (0.76 0.02 0.02) = 0.229% HB3 PHE 16 - HN ASP- 75 12.500% * 0.1964% (0.65 0.02 0.02) = 0.196% HB3 TYR 100 - HN ASP- 75 12.500% * 0.0566% (0.19 0.02 0.02) = 0.057% Peak 879 (9.24, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.03, residual support = 16.6: T HN ASP- 6 - HN ASP- 75 33.333% * 51.0258% (0.87 10.00 4.68 10.69) = 51.026% kept T HN GLY 76 - HN ASP- 75 33.333% * 47.9476% (0.82 10.00 5.51 23.17) = 47.948% kept HN HIS 80 - HN ASP- 75 33.333% * 1.0266% (0.94 1.00 0.37 0.12) = 1.027% kept Peak 880 (1.16, 7.60, 117.07 ppm): 7 chemical-shift based assignments, quality = 0.921, support = 6.33, residual support = 61.4: HG2 ARG+ 74 - HN ASP- 75 14.286% * 90.4767% (0.94 6.95 67.81) = 90.477% kept HB3 LEU 57 - HN ASP- 75 14.286% * 6.4862% (0.89 0.53 0.02) = 6.486% kept QG2 THR 10 - HN ASP- 75 14.286% * 2.4868% (0.41 0.44 0.02) = 2.487% kept QG2 THR 111 - HN ASP- 75 14.286% * 0.2610% (0.94 0.02 0.02) = 0.261% QG LYS+ 118 - HN ASP- 75 14.286% * 0.1170% (0.42 0.02 0.02) = 0.117% QG2 THR 42 - HN ASP- 75 14.286% * 0.1073% (0.39 0.02 0.02) = 0.107% HG13 ILE 48 - HN ASP- 75 14.286% * 0.0651% (0.24 0.02 0.02) = 0.065% Peak 881 (0.76, 7.60, 117.07 ppm): 3 chemical-shift based assignments, quality = 0.909, support = 0.217, residual support = 0.196: QD1 LEU 61 - HN ASP- 75 33.333% * 90.6968% (0.94 0.24 0.21) = 90.697% kept QG2 ILE 48 - HN ASP- 75 33.333% * 4.9612% (0.61 0.02 0.02) = 4.961% kept QD2 LEU 35 - HN ASP- 75 33.333% * 4.3419% (0.53 0.02 0.02) = 4.342% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 882 (4.90, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.942, support = 3.77, residual support = 3.77: HA GLU- 60 - HN ASP- 75 50.000% * 99.9181% (0.94 3.77 3.77) = 99.918% kept HA ASP- 83 - HN ASP- 75 50.000% * 0.0819% (0.15 0.02 0.02) = 0.082% Peak 883 (0.95, 7.60, 117.07 ppm): 4 chemical-shift based assignments, quality = 0.935, support = 6.47, residual support = 63.1: HG3 ARG+ 74 - HN ASP- 75 25.000% * 93.0297% (0.94 6.92 67.81) = 93.030% kept HG LEU 57 - HN ASP- 75 25.000% * 6.8111% (0.94 0.50 0.02) = 6.811% kept QD1 LEU 37 - HN ASP- 75 25.000% * 0.0838% (0.29 0.02 0.02) = 0.084% QG2 VAL 43 - HN ASP- 75 25.000% * 0.0754% (0.26 0.02 0.02) = 0.075% Peak 884 (5.40, 7.60, 117.07 ppm): 2 chemical-shift based assignments, quality = 0.913, support = 4.58, residual support = 36.2: HA TYR 5 - HN ASP- 75 50.000% * 90.6614% (0.94 4.97 39.88) = 90.661% kept HA LYS+ 21 - HN ASP- 75 50.000% * 9.3386% (0.69 0.70 0.11) = 9.339% kept Peak 885 (4.78, 8.29, 117.00 ppm): 1 chemical-shift based assignment, quality = 0.145, support = 0.02, residual support = 0.02: HA GLN 49 - HN SER 103 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 886 (8.30, 8.29, 117.00 ppm): 1 diagonal assignment: HN SER 103 - HN SER 103 (0.68) kept Peak 887 (3.84, 8.29, 117.00 ppm): 8 chemical-shift based assignments, quality = 0.933, support = 1.5, residual support = 4.07: O QB SER 103 - HN SER 103 12.500% * 99.5022% (0.94 10.0 1.50 4.09) = 99.502% kept HD2 PRO 17 - HN SER 103 12.500% * 0.1300% (0.92 1.0 0.02 0.02) = 0.130% HA1 GLY 64 - HN SER 103 12.500% * 0.1280% (0.91 1.0 0.02 0.02) = 0.128% QB SER 113 - HN SER 103 12.500% * 0.0911% (0.65 1.0 0.02 0.02) = 0.091% HA LEU 31 - HN SER 103 12.500% * 0.0453% (0.32 1.0 0.02 0.02) = 0.045% QB SER 95 - HN SER 103 12.500% * 0.0369% (0.26 1.0 0.02 0.02) = 0.037% HB THR 41 - HN SER 103 12.500% * 0.0369% (0.26 1.0 0.02 0.02) = 0.037% HA VAL 39 - HN SER 103 12.500% * 0.0295% (0.21 1.0 0.02 0.02) = 0.030% Peak 888 (4.43, 8.29, 117.00 ppm): 9 chemical-shift based assignments, quality = 0.678, support = 1.24, residual support = 3.38: O HA SER 103 - HN SER 103 11.111% * 80.8842% (0.79 10.0 1.31 4.09) = 80.884% kept O HA MET 102 - HN SER 103 11.111% * 18.4804% (0.23 10.0 1.00 0.38) = 18.480% kept HA TYR 107 - HN SER 103 11.111% * 0.1286% (0.82 1.0 0.02 0.02) = 0.129% HA ASP- 30 - HN SER 103 11.111% * 0.1238% (0.79 1.0 0.02 0.02) = 0.124% HA TYR 77 - HN SER 103 11.111% * 0.1133% (0.72 1.0 0.02 0.02) = 0.113% HA SER 113 - HN SER 103 11.111% * 0.1076% (0.68 1.0 0.02 0.02) = 0.108% HB THR 42 - HN SER 103 11.111% * 0.0839% (0.53 1.0 0.02 0.02) = 0.084% HA1 GLY 59 - HN SER 103 11.111% * 0.0412% (0.26 1.0 0.02 0.02) = 0.041% HA GLN 56 - HN SER 103 11.111% * 0.0370% (0.23 1.0 0.02 0.02) = 0.037% Peak 889 (4.63, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.523, support = 4.88, residual support = 20.3: O HA THR 42 - HN VAL 43 14.286% * 97.8524% (0.53 10.0 4.98 20.74) = 97.852% kept HA ASP- 15 - HN VAL 43 14.286% * 1.8016% (0.45 1.0 0.44 0.02) = 1.802% kept HA TRP 117 - HN VAL 43 14.286% * 0.2223% (0.29 1.0 0.08 0.02) = 0.222% HA PRO 17 - HN VAL 43 14.286% * 0.0669% (0.36 1.0 0.02 0.16) = 0.067% HA ARG+ 47 - HN VAL 43 14.286% * 0.0288% (0.15 1.0 0.02 0.02) = 0.029% HA SER 67 - HN VAL 43 14.286% * 0.0140% (0.08 1.0 0.02 0.02) = 0.014% HA LEU 61 - HN VAL 43 14.286% * 0.0140% (0.08 1.0 0.02 0.02) = 0.014% Peak 890 (8.89, 8.90, 116.98 ppm): 1 diagonal assignment: HN VAL 43 - HN VAL 43 (0.42) kept Peak 891 (0.99, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.396, support = 3.91, residual support = 19.5: QG2 VAL 43 - HN VAL 43 20.000% * 38.4890% (0.36 4.82 27.33) = 38.489% kept QG1 VAL 43 - HN VAL 43 20.000% * 31.0515% (0.31 4.44 27.33) = 31.052% kept QG2 THR 41 - HN VAL 43 20.000% * 28.4309% (0.55 2.35 1.77) = 28.431% kept QG1 VAL 38 - HN VAL 43 20.000% * 1.9598% (0.25 0.35 0.02) = 1.960% kept QG2 THR 106 - HN VAL 43 20.000% * 0.0687% (0.15 0.02 0.02) = 0.069% Peak 892 (3.70, 8.90, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.445, support = 4.58, residual support = 27.3: O HA VAL 43 - HN VAL 43 50.000% * 99.9243% (0.45 10.0 4.58 27.33) = 99.924% kept HA2 GLY 59 - HN VAL 43 50.000% * 0.0757% (0.34 1.0 0.02 0.02) = 0.076% Peak 893 (4.42, 8.90, 116.98 ppm): 9 chemical-shift based assignments, quality = 0.41, support = 3.58, residual support = 20.0: HB THR 42 - HN VAL 43 11.111% * 96.5579% (0.42 3.71 20.74) = 96.558% kept HA TYR 107 - HN VAL 43 11.111% * 0.6681% (0.55 0.02 0.02) = 0.668% HA SER 103 - HN VAL 43 11.111% * 0.6578% (0.54 0.02 0.02) = 0.658% HA SER 113 - HN VAL 43 11.111% * 0.6113% (0.50 0.02 0.02) = 0.611% HA ASP- 30 - HN VAL 43 11.111% * 0.4409% (0.36 0.02 0.02) = 0.441% HA TYR 77 - HN VAL 43 11.111% * 0.3859% (0.31 0.02 0.02) = 0.386% HA1 GLY 59 - HN VAL 43 11.111% * 0.3056% (0.25 0.02 0.02) = 0.306% HA GLN 56 - HN VAL 43 11.111% * 0.2802% (0.23 0.02 0.02) = 0.280% HA MET 102 - HN VAL 43 11.111% * 0.0922% (0.08 0.02 0.02) = 0.092% Peak 894 (2.09, 8.90, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.331, support = 4.63, residual support = 26.7: O HB VAL 43 - HN VAL 43 14.286% * 97.4697% (0.34 10.0 4.74 27.33) = 97.470% kept HB2 LYS+ 34 - HN VAL 43 14.286% * 1.5923% (0.11 1.0 1.00 1.98) = 1.592% kept HB VAL 38 - HN VAL 43 14.286% * 0.5627% (0.11 1.0 0.35 0.02) = 0.563% HG3 GLN 56 - HN VAL 43 14.286% * 0.1603% (0.55 1.0 0.02 0.02) = 0.160% HB2 LEU 28 - HN VAL 43 14.286% * 0.1551% (0.54 1.0 0.02 0.02) = 0.155% HB2 LEU 31 - HN VAL 43 14.286% * 0.0318% (0.11 1.0 0.02 0.02) = 0.032% HB2 GLN 56 - HN VAL 43 14.286% * 0.0281% (0.10 1.0 0.02 0.02) = 0.028% Peak 895 (8.03, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.498, support = 6.94, residual support = 35.4: T HN ASP- 44 - HN VAL 43 20.000% * 99.8398% (0.50 10.00 6.95 35.48) = 99.840% kept HN LYS+ 92 - HN VAL 43 20.000% * 0.0630% (0.31 1.00 0.02 0.02) = 0.063% HN LYS+ 109 - HN VAL 43 20.000% * 0.0499% (0.25 1.00 0.02 0.02) = 0.050% HN ALA 24 - HN VAL 43 20.000% * 0.0278% (0.14 1.00 0.02 0.02) = 0.028% HN VAL 114 - HN VAL 43 20.000% * 0.0195% (0.10 1.00 0.02 0.02) = 0.019% Peak 896 (1.19, 8.90, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.43, support = 3.93, residual support = 15.8: QG2 THR 42 - HN VAL 43 20.000% * 75.9908% (0.42 4.98 20.74) = 75.991% kept HG13 ILE 48 - HN VAL 43 20.000% * 13.6622% (0.51 0.74 0.16) = 13.662% kept QG LYS+ 118 - HN VAL 43 20.000% * 6.5103% (0.40 0.45 0.02) = 6.510% kept QG2 THR 10 - HN VAL 43 20.000% * 3.7477% (0.29 0.36 0.16) = 3.748% kept HB3 LEU 57 - HN VAL 43 20.000% * 0.0889% (0.12 0.02 0.02) = 0.089% Peak 897 (7.74, 8.90, 116.98 ppm): 1 chemical-shift based assignment, quality = 0.445, support = 1.2, residual support = 1.98: HN LYS+ 34 - HN VAL 43 100.000% *100.0000% (0.45 1.20 1.98) = 100.000% kept Peak 898 (2.76, 8.90, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.536, support = 3.93, residual support = 22.2: HG2 GLU- 36 - HN VAL 43 25.000% * 94.7912% (0.55 4.13 23.39) = 94.791% kept HB2 TYR 5 - HN VAL 43 25.000% * 4.0049% (0.25 0.39 0.02) = 4.005% kept HB2 ASP- 6 - HN VAL 43 25.000% * 0.9435% (0.29 0.08 0.02) = 0.943% QB ASN 88 - HN VAL 43 25.000% * 0.2604% (0.31 0.02 0.02) = 0.260% Peak 899 (2.21, 8.90, 116.98 ppm): 14 chemical-shift based assignments, quality = 0.464, support = 3.36, residual support = 17.6: HG3 GLU- 36 - HN VAL 43 7.143% * 66.4862% (0.53 4.55 23.39) = 66.486% kept HG2 PRO 23 - HN VAL 43 7.143% * 12.3528% (0.51 0.87 0.58) = 12.353% kept HG2 GLN 49 - HN VAL 43 7.143% * 7.2833% (0.40 0.65 0.02) = 7.283% kept HG2 MET 46 - HN VAL 43 7.143% * 7.1461% (0.11 2.34 27.64) = 7.146% kept HG3 GLU- 3 - HN VAL 43 7.143% * 2.1202% (0.25 0.31 0.02) = 2.120% kept HG2 GLU- 3 - HN VAL 43 7.143% * 2.1202% (0.25 0.31 0.02) = 2.120% kept HG3 GLU- 19 - HN VAL 43 7.143% * 1.8428% (0.15 0.43 0.02) = 1.843% kept HG LEU 68 - HN VAL 43 7.143% * 0.1160% (0.21 0.02 0.02) = 0.116% QG GLU- 89 - HN VAL 43 7.143% * 0.1160% (0.21 0.02 0.02) = 0.116% HB2 MET 26 - HN VAL 43 7.143% * 0.1160% (0.21 0.02 0.02) = 0.116% QG GLU- 94 - HN VAL 43 7.143% * 0.1055% (0.19 0.02 0.02) = 0.105% HB2 LEU 68 - HN VAL 43 7.143% * 0.0860% (0.15 0.02 0.02) = 0.086% QG GLU- 101 - HN VAL 43 7.143% * 0.0612% (0.11 0.02 0.02) = 0.061% QG GLU- 98 - HN VAL 43 7.143% * 0.0477% (0.09 0.02 0.02) = 0.048% Peak 900 (1.78, 8.90, 116.98 ppm): 9 chemical-shift based assignments, quality = 0.477, support = 0.739, residual support = 0.504: HD2 LYS+ 20 - HN VAL 43 11.111% * 77.1111% (0.55 0.89 0.63) = 77.111% kept QG2 THR 10 - HN VAL 43 11.111% * 8.2566% (0.14 0.36 0.16) = 8.257% kept QD1 LEU 71 - HN VAL 43 11.111% * 7.9248% (0.19 0.27 0.02) = 7.925% kept HB3 LYS+ 66 - HN VAL 43 11.111% * 1.7126% (0.55 0.02 0.02) = 1.713% kept HB2 LEU 61 - HN VAL 43 11.111% * 1.7126% (0.55 0.02 0.02) = 1.713% kept QB GLU- 3 - HN VAL 43 11.111% * 1.3990% (0.45 0.02 0.02) = 1.399% kept HB3 LYS+ 58 - HN VAL 43 11.111% * 0.8583% (0.27 0.02 0.02) = 0.858% QB LYS+ 109 - HN VAL 43 11.111% * 0.5393% (0.17 0.02 0.02) = 0.539% QB ARG+ 78 - HN VAL 43 11.111% * 0.4858% (0.15 0.02 0.02) = 0.486% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 901 (3.91, 8.90, 116.98 ppm): 8 chemical-shift based assignments, quality = 0.299, support = 1.53, residual support = 2.67: HA LYS+ 33 - HN VAL 43 12.500% * 47.8908% (0.31 1.96 1.08) = 47.891% kept HD3 PRO 23 - HN VAL 43 12.500% * 27.4001% (0.38 0.93 0.58) = 27.400% kept HB3 SER 45 - HN VAL 43 12.500% * 13.3725% (0.08 2.29 14.89) = 13.372% kept HA VAL 38 - HN VAL 43 12.500% * 9.4104% (0.36 0.34 0.02) = 9.410% kept HB3 SER 27 - HN VAL 43 12.500% * 0.8601% (0.55 0.02 0.02) = 0.860% HA2 GLY 76 - HN VAL 43 12.500% * 0.6259% (0.40 0.02 0.02) = 0.626% QA GLY 86 - HN VAL 43 12.500% * 0.3235% (0.21 0.02 0.02) = 0.324% HA LEU 68 - HN VAL 43 12.500% * 0.1167% (0.08 0.02 0.02) = 0.117% Peak 904 (0.97, 8.03, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 4.71, residual support = 27.5: QG2 VAL 43 - HN ASP- 44 16.667% * 64.2063% (0.61 5.49 35.48) = 64.206% kept QG2 THR 41 - HN ASP- 44 16.667% * 22.5571% (0.54 2.18 0.82) = 22.557% kept QG1 VAL 43 - HN ASP- 44 16.667% * 12.7667% (0.12 5.41 35.48) = 12.767% kept QG1 VAL 38 - HN ASP- 44 16.667% * 0.3914% (0.08 0.24 0.02) = 0.391% HG LEU 57 - HN ASP- 44 16.667% * 0.0418% (0.11 0.02 0.02) = 0.042% HG3 ARG+ 74 - HN ASP- 44 16.667% * 0.0368% (0.10 0.02 0.02) = 0.037% Peak 905 (4.45, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.231, support = 4.52, residual support = 36.7: O HA ASP- 44 - HN ASP- 44 20.000% * 99.3208% (0.23 10.0 4.55 36.98) = 99.321% kept HA MET 102 - HN ASP- 44 20.000% * 0.2594% (0.61 1.0 0.02 0.02) = 0.259% HA TYR 77 - HN ASP- 44 20.000% * 0.2022% (0.47 1.0 0.02 1.31) = 0.202% HA ASP- 30 - HN ASP- 44 20.000% * 0.1818% (0.43 1.0 0.02 0.02) = 0.182% HA TYR 107 - HN ASP- 44 20.000% * 0.0358% (0.08 1.0 0.02 0.02) = 0.036% Peak 906 (8.89, 8.03, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.473, support = 6.94, residual support = 35.4: T HN VAL 43 - HN ASP- 44 50.000% * 99.8625% (0.47 10.00 6.95 35.48) = 99.863% kept HN LEU 7 - HN ASP- 44 50.000% * 0.1375% (0.14 1.00 0.09 0.02) = 0.137% Peak 907 (3.70, 8.03, 116.98 ppm): 2 chemical-shift based assignments, quality = 0.515, support = 5.64, residual support = 34.9: O HA VAL 43 - HN ASP- 44 50.000% * 98.2339% (0.52 10.0 5.73 35.48) = 98.234% kept HA2 GLY 59 - HN ASP- 44 50.000% * 1.7661% (0.40 1.0 0.46 0.02) = 1.766% kept Peak 908 (2.56, 8.03, 116.98 ppm): 4 chemical-shift based assignments, quality = 0.553, support = 5.22, residual support = 36.5: O HB3 ASP- 44 - HN ASP- 44 25.000% * 98.7514% (0.56 10.0 5.29 36.98) = 98.751% kept QG MET 18 - HN ASP- 44 25.000% * 1.1644% (0.38 1.0 0.35 0.02) = 1.164% kept HB2 ASP- 90 - HN ASP- 44 25.000% * 0.0623% (0.35 1.0 0.02 0.23) = 0.062% HB3 TYR 5 - HN ASP- 44 25.000% * 0.0218% (0.12 1.0 0.02 0.02) = 0.022% Peak 909 (2.71, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.397, support = 4.64, residual support = 36.7: O HB2 ASP- 44 - HN ASP- 44 33.333% * 99.1569% (0.40 10.0 4.68 36.98) = 99.157% kept HB2 ASP- 93 - HN ASP- 44 33.333% * 0.7101% (0.61 1.0 0.09 0.18) = 0.710% HB3 PHE 51 - HN ASP- 44 33.333% * 0.1330% (0.54 1.0 0.02 0.02) = 0.133% Peak 910 (2.08, 8.03, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.542, support = 4.57, residual support = 34.2: HB VAL 43 - HN ASP- 44 16.667% * 96.4283% (0.56 4.73 35.48) = 96.428% kept HB VAL 38 - HN ASP- 44 16.667% * 2.4712% (0.28 0.24 0.02) = 2.471% kept HG3 GLN 56 - HN ASP- 44 16.667% * 0.3797% (0.52 0.02 0.02) = 0.380% HB2 LEU 28 - HN ASP- 44 16.667% * 0.3301% (0.45 0.02 0.02) = 0.330% HB2 LEU 31 - HN ASP- 44 16.667% * 0.2038% (0.28 0.02 0.02) = 0.204% HB2 GLN 56 - HN ASP- 44 16.667% * 0.1869% (0.25 0.02 0.02) = 0.187% Peak 911 (8.02, 8.03, 116.98 ppm): 1 diagonal assignment: HN ASP- 44 - HN ASP- 44 (0.52) kept Peak 912 (7.78, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.58, support = 6.28, residual support = 20.4: T HN GLU- 36 - HN ASP- 44 33.333% * 49.3886% (0.61 10.00 4.17 6.01) = 49.389% kept T HN SER 45 - HN ASP- 44 33.333% * 46.5124% (0.57 10.00 8.82 37.47) = 46.512% kept HN LEU 37 - HN ASP- 44 33.333% * 4.0991% (0.35 1.00 2.87 0.22) = 4.099% kept Peak 913 (1.19, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.557, support = 2.98, residual support = 2.52: QG2 THR 42 - HN ASP- 44 14.286% * 64.0008% (0.57 4.06 3.82) = 64.001% kept HG13 ILE 48 - HN ASP- 44 14.286% * 21.7431% (0.62 1.28 0.32) = 21.743% kept QG2 THR 10 - HN ASP- 44 14.286% * 8.4843% (0.31 0.99 0.02) = 8.484% kept QG LYS+ 118 - HN ASP- 44 14.286% * 5.5003% (0.56 0.36 0.02) = 5.500% kept HB3 LEU 57 - HN ASP- 44 14.286% * 0.1281% (0.23 0.02 0.02) = 0.128% QG2 THR 111 - HN ASP- 44 14.286% * 0.0760% (0.14 0.02 0.02) = 0.076% HG2 ARG+ 74 - HN ASP- 44 14.286% * 0.0675% (0.12 0.02 0.02) = 0.068% Peak 914 (7.24, 8.03, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.564, support = 7.43, residual support = 25.8: HN MET 46 - HN ASP- 44 33.333% * 98.4212% (0.57 7.54 26.21) = 98.421% kept QD PHE 16 - HN ASP- 44 33.333% * 1.5352% (0.12 0.55 0.15) = 1.535% kept HN ASP- 63 - HN ASP- 44 33.333% * 0.0436% (0.10 0.02 0.02) = 0.044% Peak 915 (4.63, 8.03, 116.98 ppm): 7 chemical-shift based assignments, quality = 0.523, support = 2.26, residual support = 2.77: HA THR 42 - HN ASP- 44 14.286% * 71.9976% (0.57 2.90 3.82) = 71.998% kept HA ASP- 15 - HN ASP- 44 14.286% * 15.6121% (0.52 0.69 0.12) = 15.612% kept HA ARG+ 47 - HN ASP- 44 14.286% * 6.2312% (0.19 0.75 0.02) = 6.231% kept HA PRO 17 - HN ASP- 44 14.286% * 3.0509% (0.43 0.17 0.02) = 3.051% kept HA LEU 61 - HN ASP- 44 14.286% * 1.6892% (0.10 0.41 0.02) = 1.689% kept HA TRP 117 - HN ASP- 44 14.286% * 1.3360% (0.30 0.10 0.02) = 1.336% kept HA SER 67 - HN ASP- 44 14.286% * 0.0830% (0.10 0.02 0.02) = 0.083% Peak 916 (3.88, 8.03, 116.98 ppm): 10 chemical-shift based assignments, quality = 0.525, support = 2.7, residual support = 23.5: HB3 SER 45 - HN ASP- 44 10.000% * 62.4836% (0.59 3.73 37.47) = 62.484% kept HA LYS+ 33 - HN ASP- 44 10.000% * 18.1924% (0.52 1.23 0.23) = 18.192% kept HB THR 41 - HN ASP- 44 10.000% * 10.3111% (0.33 1.11 0.82) = 10.311% kept HA VAL 38 - HN ASP- 44 10.000% * 6.6673% (0.47 0.49 0.02) = 6.667% kept HA VAL 39 - HN ASP- 44 10.000% * 0.8240% (0.38 0.08 0.02) = 0.824% HB3 SER 27 - HN ASP- 44 10.000% * 0.4091% (0.14 0.10 0.02) = 0.409% HA LEU 68 - HN ASP- 44 10.000% * 0.3351% (0.59 0.02 0.02) = 0.335% HB3 SER 67 - HN ASP- 44 10.000% * 0.3073% (0.54 0.02 0.02) = 0.307% HA1 GLY 108 - HN ASP- 44 10.000% * 0.2837% (0.50 0.02 0.02) = 0.284% QB SER 95 - HN ASP- 44 10.000% * 0.1864% (0.33 0.02 0.10) = 0.186% Peak 917 (0.82, 8.03, 116.98 ppm): 9 chemical-shift based assignments, quality = 0.254, support = 0.659, residual support = 0.774: QG2 VAL 84 - HN ASP- 44 11.111% * 35.0818% (0.25 0.77 1.29) = 35.082% kept QG1 VAL 84 - HN ASP- 44 11.111% * 24.4259% (0.11 1.25 1.29) = 24.426% kept HG LEU 71 - HN ASP- 44 11.111% * 19.1473% (0.38 0.28 0.02) = 19.147% kept QD2 LEU 61 - HN ASP- 44 11.111% * 8.8486% (0.60 0.08 0.02) = 8.849% kept QG2 VAL 39 - HN ASP- 44 11.111% * 5.3565% (0.14 0.22 0.02) = 5.357% kept QG2 ILE 9 - HN ASP- 44 11.111% * 4.8988% (0.12 0.22 0.02) = 4.899% kept QG2 ILE 79 - HN ASP- 44 11.111% * 0.9984% (0.28 0.02 0.02) = 0.998% QD2 LEU 28 - HN ASP- 44 11.111% * 0.6873% (0.19 0.02 0.02) = 0.687% QD2 LEU 7 - HN ASP- 44 11.111% * 0.5553% (0.15 0.02 0.02) = 0.555% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 918 (2.22, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.402, support = 2.78, residual support = 12.6: HG2 MET 46 - HN ASP- 44 20.000% * 39.3115% (0.43 2.76 26.21) = 39.311% kept HG3 GLU- 36 - HN ASP- 44 20.000% * 38.2055% (0.28 4.10 6.01) = 38.206% kept HG2 GLN 49 - HN ASP- 44 20.000% * 12.8505% (0.61 0.62 0.02) = 12.850% kept HG2 PRO 23 - HN ASP- 44 20.000% * 9.2722% (0.54 0.51 0.02) = 9.272% kept QG GLU- 94 - HN ASP- 44 20.000% * 0.3603% (0.54 0.02 0.02) = 0.360% Peak 919 (3.08, 8.50, 116.80 ppm): 5 chemical-shift based assignments, quality = 0.869, support = 5.57, residual support = 125.4: O HB2 ASN 12 - HN ASN 12 20.000% * 98.1706% (0.87 10.0 5.66 127.72) = 98.171% kept HB2 PHE 91 - HN ASN 12 20.000% * 1.6680% (0.77 1.0 0.38 1.03) = 1.668% kept HD2 ARG+ 47 - HN ASN 12 20.000% * 0.0837% (0.74 1.0 0.02 0.02) = 0.084% HE2 LYS+ 34 - HN ASN 12 20.000% * 0.0527% (0.47 1.0 0.02 0.02) = 0.053% HB2 TYR 107 - HN ASN 12 20.000% * 0.0250% (0.22 1.0 0.02 0.02) = 0.025% Peak 920 (1.10, 8.50, 116.80 ppm): 9 chemical-shift based assignments, quality = 0.708, support = 2.85, residual support = 13.2: QG2 THR 11 - HN ASN 12 11.111% * 56.8807% (0.88 4.05 20.45) = 56.881% kept QG2 THR 10 - HN ASN 12 11.111% * 10.3311% (0.26 2.50 1.47) = 10.331% kept HG3 LYS+ 20 - HN ASN 12 11.111% * 8.9225% (0.89 0.63 2.22) = 8.922% kept HB3 LYS+ 20 - HN ASN 12 11.111% * 8.1684% (0.47 1.10 2.22) = 8.168% kept QG2 THR 14 - HN ASN 12 11.111% * 6.1421% (0.30 1.27 13.38) = 6.142% kept HG3 LYS+ 32 - HN ASN 12 11.111% * 4.5611% (0.77 0.37 0.11) = 4.561% kept HB3 LEU 68 - HN ASN 12 11.111% * 4.0235% (0.22 1.14 4.76) = 4.024% kept HG3 ARG+ 78 - HN ASN 12 11.111% * 0.8642% (0.22 0.24 0.28) = 0.864% QG2 THR 2 - HN ASN 12 11.111% * 0.1064% (0.33 0.02 0.02) = 0.106% Peak 921 (2.82, 8.50, 116.80 ppm): 1 chemical-shift based assignment, quality = 0.872, support = 5.71, residual support = 127.7: O HB3 ASN 12 - HN ASN 12 100.000% *100.0000% (0.87 10.0 5.71 127.72) = 100.000% kept Peak 922 (5.12, 8.50, 116.80 ppm): 3 chemical-shift based assignments, quality = 0.886, support = 4.47, residual support = 20.4: O HA THR 11 - HN ASN 12 33.333% * 99.8691% (0.89 10.0 4.48 20.45) = 99.869% kept HA MET 46 - HN ASN 12 33.333% * 0.0898% (0.80 1.0 0.02 0.02) = 0.090% HA PHE 51 - HN ASN 12 33.333% * 0.0411% (0.37 1.0 0.02 0.02) = 0.041% Peak 923 (4.50, 8.50, 116.80 ppm): 10 chemical-shift based assignments, quality = 0.689, support = 3.38, residual support = 16.4: HB THR 11 - HN ASN 12 10.000% * 55.7788% (0.80 4.52 20.45) = 55.779% kept HA ALA 13 - HN ASN 12 10.000% * 16.6616% (0.30 3.55 19.08) = 16.662% kept HA THR 14 - HN ASN 12 10.000% * 12.6096% (0.84 0.97 13.38) = 12.610% kept HA ASP- 90 - HN ASN 12 10.000% * 11.7126% (0.71 1.06 0.26) = 11.713% kept HA LYS+ 20 - HN ASN 12 10.000% * 2.3691% (0.16 0.98 2.22) = 2.369% kept HA MET 96 - HN ASN 12 10.000% * 0.2750% (0.89 0.02 0.02) = 0.275% HA ASP- 93 - HN ASN 12 10.000% * 0.2696% (0.87 0.02 0.02) = 0.270% HA THR 62 - HN ASN 12 10.000% * 0.1779% (0.58 0.02 0.02) = 0.178% HA PRO 23 - HN ASN 12 10.000% * 0.1032% (0.33 0.02 0.83) = 0.103% HA SER 45 - HN ASN 12 10.000% * 0.0424% (0.14 0.02 0.02) = 0.042% Peak 924 (4.81, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.447, support = 4.46, residual support = 111.7: O HA ASN 12 - HN ASN 12 50.000% * 87.1707% (0.40 10.0 4.89 127.72) = 87.171% kept HA GLN 49 - HN ASN 12 50.000% * 12.8293% (0.77 1.0 1.52 2.52) = 12.829% kept Peak 925 (0.68, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.441, support = 2.6, residual support = 9.12: QG1 VAL 82 - HN ASN 12 12.500% * 64.9625% (0.58 3.09 12.60) = 64.963% kept QD1 LEU 31 - HN ASN 12 12.500% * 18.8967% (0.22 2.33 4.23) = 18.897% kept QD1 ILE 48 - HN ASN 12 12.500% * 6.6369% (0.14 1.32 1.86) = 6.637% kept QD1 ILE 79 - HN ASN 12 12.500% * 6.6321% (0.20 0.92 0.11) = 6.632% kept QD1 LEU 57 - HN ASN 12 12.500% * 1.5501% (0.20 0.21 0.02) = 1.550% kept QG2 VAL 4 - HN ASN 12 12.500% * 0.7295% (0.20 0.10 0.02) = 0.730% QG1 VAL 4 - HN ASN 12 12.500% * 0.4301% (0.16 0.08 0.02) = 0.430% QG2 VAL 73 - HN ASN 12 12.500% * 0.1621% (0.22 0.02 0.02) = 0.162% Peak 926 (7.30, 8.50, 116.80 ppm): 4 chemical-shift based assignments, quality = 0.552, support = 4.45, residual support = 11.8: HN THR 14 - HN ASN 12 25.000% * 60.2925% (0.58 5.23 13.38) = 60.293% kept HE1 HIS 80 - HN ASN 12 25.000% * 37.0671% (0.54 3.43 10.03) = 37.067% kept QE PHE 91 - HN ASN 12 25.000% * 2.5854% (0.18 0.73 1.03) = 2.585% kept HN THR 41 - HN ASN 12 25.000% * 0.0549% (0.14 0.02 0.02) = 0.055% Peak 927 (0.89, 8.50, 116.80 ppm): 7 chemical-shift based assignments, quality = 0.646, support = 0.286, residual support = 0.383: QG2 VAL 38 - HN ASN 12 14.286% * 35.2612% (0.88 0.26 0.32) = 35.261% kept QG1 VAL 114 - HN ASN 12 14.286% * 30.0954% (0.82 0.24 0.02) = 30.095% kept QD1 LEU 50 - HN ASN 12 14.286% * 16.6482% (0.25 0.43 0.11) = 16.648% kept QG1 VAL 39 - HN ASN 12 14.286% * 14.9346% (0.27 0.35 1.64) = 14.935% kept QD1 LEU 7 - HN ASN 12 14.286% * 1.3494% (0.43 0.02 0.02) = 1.349% kept QG1 VAL 97 - HN ASN 12 14.286% * 0.8556% (0.27 0.02 0.02) = 0.856% QG1 VAL 73 - HN ASN 12 14.286% * 0.8556% (0.27 0.02 0.02) = 0.856% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 928 (1.42, 8.50, 116.80 ppm): 9 chemical-shift based assignments, quality = 0.851, support = 2.29, residual support = 7.21: QB ALA 13 - HN ASN 12 11.111% * 32.5553% (0.86 3.42 19.08) = 32.555% kept QG2 THR 10 - HN ASN 12 11.111% * 24.6031% (0.89 2.50 1.47) = 24.603% kept HG2 LYS+ 58 - HN ASN 12 11.111% * 17.9048% (0.89 1.82 2.25) = 17.905% kept HG2 LYS+ 66 - HN ASN 12 11.111% * 10.1930% (0.88 1.04 1.12) = 10.193% kept HG3 LYS+ 66 - HN ASN 12 11.111% * 10.0302% (0.87 1.04 1.12) = 10.030% kept HG13 ILE 9 - HN ASN 12 11.111% * 2.4218% (0.30 0.72 0.11) = 2.422% kept QB ALA 65 - HN ASN 12 11.111% * 1.1355% (0.61 0.17 0.02) = 1.136% kept HG2 ARG+ 78 - HN ASN 12 11.111% * 1.1125% (0.22 0.45 0.28) = 1.112% kept HB2 ARG+ 74 - HN ASN 12 11.111% * 0.0439% (0.20 0.02 0.02) = 0.044% Peak 929 (8.49, 8.50, 116.80 ppm): 1 diagonal assignment: HN ASN 12 - HN ASN 12 (0.80) kept Peak 930 (4.30, 8.50, 116.80 ppm): 8 chemical-shift based assignments, quality = 0.756, support = 1.59, residual support = 8.1: HA VAL 82 - HN ASN 12 12.500% * 51.7243% (0.84 2.04 12.60) = 51.724% kept HB2 SER 27 - HN ASN 12 12.500% * 31.9247% (0.77 1.37 4.67) = 31.925% kept HA LYS+ 109 - HN ASN 12 12.500% * 10.2151% (0.54 0.63 0.85) = 10.215% kept HA THR 111 - HN ASN 12 12.500% * 5.2860% (0.37 0.48 0.02) = 5.286% kept HA ASP- 55 - HN ASN 12 12.500% * 0.3031% (0.50 0.02 0.02) = 0.303% HA SER 95 - HN ASN 12 12.500% * 0.2817% (0.47 0.02 0.02) = 0.282% HA ASP- 75 - HN ASN 12 12.500% * 0.1826% (0.30 0.02 0.02) = 0.183% HB THR 62 - HN ASN 12 12.500% * 0.0826% (0.14 0.02 0.02) = 0.083% Peak 931 (4.26, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 2.97, residual support = 9.63: O HA GLU- 94 - HN SER 95 12.500% * 99.4277% (0.57 10.0 2.99 9.69) = 99.428% kept HA LEU 71 - HN SER 95 12.500% * 0.1483% (0.85 1.0 0.02 0.02) = 0.148% HA LEU 35 - HN SER 95 12.500% * 0.1175% (0.67 1.0 0.02 0.02) = 0.117% HA MET 26 - HN SER 95 12.500% * 0.0994% (0.57 1.0 0.02 0.02) = 0.099% HB THR 62 - HN SER 95 12.500% * 0.0932% (0.53 1.0 0.02 0.02) = 0.093% HA GLU- 101 - HN SER 95 12.500% * 0.0474% (0.27 1.0 0.02 0.02) = 0.047% HA THR 111 - HN SER 95 12.500% * 0.0427% (0.24 1.0 0.02 0.02) = 0.043% HA LYS+ 109 - HN SER 95 12.500% * 0.0237% (0.14 1.0 0.02 0.02) = 0.024% Peak 933 (8.16, 8.42, 116.59 ppm): 11 chemical-shift based assignments, quality = 0.461, support = 2.25, residual support = 4.45: HN MET 96 - HN SER 95 9.091% * 92.4052% (0.46 2.44 4.81) = 92.405% kept HN TYR 107 - HN SER 95 9.091% * 1.4381% (0.88 0.02 0.02) = 1.438% kept HN SER 113 - HN SER 95 9.091% * 1.3634% (0.83 0.02 0.02) = 1.363% kept HN ALA 116 - HN SER 95 9.091% * 1.2039% (0.74 0.02 0.02) = 1.204% kept HN GLY 108 - HN SER 95 9.091% * 0.8742% (0.53 0.02 0.02) = 0.874% HN LYS+ 99 - HN SER 95 9.091% * 0.8742% (0.53 0.02 0.02) = 0.874% HN TYR 100 - HN SER 95 9.091% * 0.4007% (0.24 0.02 0.02) = 0.401% HN GLY 87 - HN SER 95 9.091% * 0.4007% (0.24 0.02 0.02) = 0.401% HN GLY 64 - HN SER 95 9.091% * 0.3594% (0.22 0.02 0.02) = 0.359% HN GLY 86 - HN SER 95 9.091% * 0.3594% (0.22 0.02 0.02) = 0.359% HN LEU 31 - HN SER 95 9.091% * 0.3209% (0.20 0.02 0.02) = 0.321% Peak 934 (4.78, 8.42, 116.59 ppm): 1 chemical-shift based assignment, quality = 0.196, support = 0.564, residual support = 0.564: HA GLN 49 - HN SER 95 100.000% *100.0000% (0.20 0.56 0.56) = 100.000% kept Not enough quality. Peak unassigned. Peak 935 (8.42, 8.42, 116.59 ppm): 1 diagonal assignment: HN SER 95 - HN SER 95 (0.88) kept Peak 936 (3.86, 8.42, 116.59 ppm): 10 chemical-shift based assignments, quality = 0.824, support = 2.35, residual support = 2.64: O QB SER 95 - HN SER 95 10.000% * 95.2926% (0.83 10.0 2.44 2.76) = 95.293% kept HA VAL 39 - HN SER 95 10.000% * 3.0374% (0.79 1.0 0.67 0.38) = 3.037% kept HD2 PRO 17 - HN SER 95 10.000% * 1.2502% (0.50 1.0 0.44 0.02) = 1.250% kept HB THR 41 - HN SER 95 10.000% * 0.0953% (0.83 1.0 0.02 0.02) = 0.095% HA1 GLY 108 - HN SER 95 10.000% * 0.0731% (0.64 1.0 0.02 0.02) = 0.073% HB3 SER 67 - HN SER 95 10.000% * 0.0652% (0.57 1.0 0.02 0.02) = 0.065% HB3 SER 45 - HN SER 95 10.000% * 0.0530% (0.46 1.0 0.02 0.02) = 0.053% HA LEU 68 - HN SER 95 10.000% * 0.0530% (0.46 1.0 0.02 0.02) = 0.053% QB SER 103 - HN SER 95 10.000% * 0.0490% (0.43 1.0 0.02 0.02) = 0.049% HA1 GLY 64 - HN SER 95 10.000% * 0.0311% (0.27 1.0 0.02 0.02) = 0.031% Peak 937 (1.91, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.834, support = 2.5, residual support = 7.42: QB GLU- 94 - HN SER 95 12.500% * 74.7996% (0.88 3.08 9.69) = 74.800% kept HB3 GLN 56 - HN SER 95 12.500% * 20.3901% (0.81 0.91 0.87) = 20.390% kept HB2 LEU 71 - HN SER 95 12.500% * 2.7226% (0.20 0.50 0.02) = 2.723% kept HB3 GLU- 19 - HN SER 95 12.500% * 1.0085% (0.43 0.09 0.02) = 1.008% kept HB2 LYS+ 66 - HN SER 95 12.500% * 0.4767% (0.86 0.02 0.02) = 0.477% HB3 LYS+ 33 - HN SER 95 12.500% * 0.4062% (0.74 0.02 0.02) = 0.406% QB GLU- 101 - HN SER 95 12.500% * 0.1213% (0.22 0.02 0.02) = 0.121% QB GLU- 89 - HN SER 95 12.500% * 0.0750% (0.14 0.02 0.02) = 0.075% Peak 938 (2.09, 8.42, 116.59 ppm): 7 chemical-shift based assignments, quality = 0.657, support = 1.02, residual support = 0.685: HG3 GLN 56 - HN SER 95 14.286% * 55.8640% (0.86 1.01 0.87) = 55.864% kept HB2 GLN 56 - HN SER 95 14.286% * 20.6888% (0.20 1.65 0.87) = 20.689% kept HB VAL 43 - HN SER 95 14.286% * 20.1609% (0.60 0.52 0.11) = 20.161% kept HB VAL 38 - HN SER 95 14.286% * 1.7955% (0.22 0.13 0.02) = 1.795% kept HB2 LEU 28 - HN SER 95 14.286% * 1.0373% (0.81 0.02 0.02) = 1.037% kept HB2 LEU 31 - HN SER 95 14.286% * 0.2802% (0.22 0.02 0.02) = 0.280% HB2 LYS+ 34 - HN SER 95 14.286% * 0.1734% (0.14 0.02 0.02) = 0.173% Peak 939 (2.69, 8.42, 116.59 ppm): 4 chemical-shift based assignments, quality = 0.64, support = 2.3, residual support = 4.08: HB2 ASP- 93 - HN SER 95 25.000% * 78.2537% (0.60 2.82 5.19) = 78.254% kept HB2 ASP- 44 - HN SER 95 25.000% * 17.7828% (0.88 0.44 0.10) = 17.783% kept HB3 PHE 51 - HN SER 95 25.000% * 3.7144% (0.27 0.30 0.02) = 3.714% kept HB2 ASP- 75 - HN SER 95 25.000% * 0.2491% (0.27 0.02 0.02) = 0.249% Peak 940 (0.91, 8.31, 116.54 ppm): 6 chemical-shift based assignments, quality = 0.779, support = 5.46, residual support = 49.1: QG1 VAL 39 - HN VAL 39 16.667% * 48.6579% (0.98 6.11 75.30) = 48.658% kept QD1 LEU 37 - HN VAL 39 16.667% * 22.7867% (0.64 4.41 12.42) = 22.787% kept QG2 VAL 38 - HN VAL 39 16.667% * 21.8747% (0.41 6.66 43.62) = 21.875% kept QG1 VAL 73 - HN VAL 39 16.667% * 4.0116% (0.98 0.50 1.37) = 4.012% kept QG1 VAL 97 - HN VAL 39 16.667% * 2.6411% (0.98 0.33 0.83) = 2.641% kept QG1 VAL 114 - HN VAL 39 16.667% * 0.0280% (0.17 0.02 0.02) = 0.028% Peak 941 (1.89, 8.31, 116.54 ppm): 10 chemical-shift based assignments, quality = 0.894, support = 6.37, residual support = 71.0: O HB VAL 39 - HN VAL 39 10.000% * 94.2413% (0.91 10.0 6.73 75.30) = 94.241% kept QB GLU- 98 - HN VAL 39 10.000% * 2.6288% (0.79 1.0 0.64 0.02) = 2.629% kept QB GLU- 89 - HN VAL 39 10.000% * 1.5478% (0.95 1.0 0.31 0.02) = 1.548% kept QB GLU- 60 - HN VAL 39 10.000% * 0.5412% (0.44 1.0 0.24 0.02) = 0.541% HB3 LYS+ 33 - HN VAL 39 10.000% * 0.5152% (0.56 1.0 0.18 0.02) = 0.515% HB2 LYS+ 66 - HN VAL 39 10.000% * 0.3257% (0.34 1.0 0.19 0.02) = 0.326% QB GLU- 101 - HN VAL 39 10.000% * 0.1021% (0.99 1.0 0.02 0.02) = 0.102% HB2 LYS+ 69 - HN VAL 39 10.000% * 0.0497% (0.48 1.0 0.02 0.02) = 0.050% QB GLU- 94 - HN VAL 39 10.000% * 0.0255% (0.25 1.0 0.02 0.02) = 0.025% HB2 LYS+ 58 - HN VAL 39 10.000% * 0.0227% (0.22 1.0 0.02 0.02) = 0.023% Peak 942 (7.34, 8.31, 116.54 ppm): 5 chemical-shift based assignments, quality = 0.905, support = 6.92, residual support = 30.7: HN VAL 38 - HN VAL 39 20.000% * 55.9087% (0.97 8.89 43.62) = 55.909% kept HN THR 41 - HN VAL 39 20.000% * 33.0880% (0.93 5.45 18.71) = 33.088% kept HD22 ASN 12 - HN VAL 39 20.000% * 6.0809% (0.56 1.67 1.64) = 6.081% kept QE PHE 16 - HN VAL 39 20.000% * 4.0682% (0.52 1.21 1.50) = 4.068% kept HN THR 14 - HN VAL 39 20.000% * 0.8542% (0.41 0.32 0.11) = 0.854% Peak 943 (7.87, 8.31, 116.54 ppm): 3 chemical-shift based assignments, quality = 0.921, support = 7.37, residual support = 49.1: T HN GLY 40 - HN VAL 39 33.333% * 93.1385% (0.93 10.00 7.83 52.72) = 93.139% kept HN LYS+ 118 - HN VAL 39 33.333% * 4.6194% (0.95 1.00 0.97 0.42) = 4.619% kept HN VAL 97 - HN VAL 39 33.333% * 2.2421% (0.30 1.00 1.48 0.83) = 2.242% kept Peak 944 (3.88, 8.31, 116.54 ppm): 9 chemical-shift based assignments, quality = 0.693, support = 5.11, residual support = 60.5: O HA VAL 39 - HN VAL 39 11.111% * 56.4170% (0.79 10.0 5.53 75.30) = 56.417% kept O HA VAL 38 - HN VAL 39 11.111% * 39.8891% (0.56 10.0 4.88 43.62) = 39.889% kept HB THR 41 - HN VAL 39 11.111% * 3.3205% (0.72 1.0 1.30 18.71) = 3.321% kept HA LEU 68 - HN VAL 39 11.111% * 0.0705% (0.99 1.0 0.02 0.02) = 0.070% HB3 SER 45 - HN VAL 39 11.111% * 0.0705% (0.99 1.0 0.02 0.02) = 0.070% HB3 SER 67 - HN VAL 39 11.111% * 0.0691% (0.97 1.0 0.02 0.02) = 0.069% HA1 GLY 108 - HN VAL 39 11.111% * 0.0666% (0.93 1.0 0.02 0.02) = 0.067% QB SER 95 - HN VAL 39 11.111% * 0.0512% (0.72 1.0 0.02 0.38) = 0.051% HA LYS+ 33 - HN VAL 39 11.111% * 0.0456% (0.64 1.0 0.02 0.02) = 0.046% Peak 945 (2.06, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.938, support = 4.95, residual support = 32.6: HB VAL 38 - HN VAL 39 14.286% * 73.8873% (0.95 6.11 43.62) = 73.887% kept HB2 GLN 56 - HN VAL 39 14.286% * 23.0006% (0.97 1.87 1.41) = 23.001% kept HB2 LEU 31 - HN VAL 39 14.286% * 1.2395% (0.95 0.10 0.02) = 1.239% kept HB VAL 97 - HN VAL 39 14.286% * 0.9490% (0.22 0.34 0.83) = 0.949% HG3 GLN 49 - HN VAL 39 14.286% * 0.7122% (0.44 0.13 0.02) = 0.712% HB VAL 43 - HN VAL 39 14.286% * 0.1418% (0.56 0.02 0.02) = 0.142% QG MET 96 - HN VAL 39 14.286% * 0.0696% (0.27 0.02 1.39) = 0.070% Peak 946 (1.93, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.814, support = 1.98, residual support = 5.64: HB2 LEU 71 - HN VAL 39 14.286% * 69.7501% (0.91 2.48 7.59) = 69.750% kept HB3 GLN 56 - HN VAL 39 14.286% * 21.6311% (0.64 1.10 1.41) = 21.631% kept HB2 MET 46 - HN VAL 39 14.286% * 3.1232% (0.27 0.37 1.07) = 3.123% kept HB3 GLU- 19 - HN VAL 39 14.286% * 2.6443% (0.98 0.09 0.02) = 2.644% kept HB2 LYS+ 66 - HN VAL 39 14.286% * 1.7613% (0.30 0.19 0.02) = 1.761% kept HB3 LYS+ 33 - HN VAL 39 14.286% * 0.8391% (0.15 0.18 0.02) = 0.839% QB GLU- 94 - HN VAL 39 14.286% * 0.2508% (0.41 0.02 0.02) = 0.251% Peak 947 (1.74, 8.31, 116.54 ppm): 12 chemical-shift based assignments, quality = 0.816, support = 3.82, residual support = 9.4: HB2 LEU 37 - HN VAL 39 8.333% * 42.0798% (0.98 4.94 12.42) = 42.080% kept HB3 LEU 71 - HN VAL 39 8.333% * 29.4370% (0.89 3.84 7.59) = 29.437% kept HG LEU 37 - HN VAL 39 8.333% * 10.9263% (0.30 4.14 12.42) = 10.926% kept QD1 LEU 71 - HN VAL 39 8.333% * 7.2432% (0.60 1.40 7.59) = 7.243% kept HD2 LYS+ 34 - HN VAL 39 8.333% * 3.8217% (0.91 0.48 0.02) = 3.822% kept QB LYS+ 109 - HN VAL 39 8.333% * 3.3619% (0.64 0.61 0.69) = 3.362% kept QG2 THR 10 - HN VAL 39 8.333% * 2.2449% (0.34 0.77 0.41) = 2.245% kept HD2 LYS+ 33 - HN VAL 39 8.333% * 0.5714% (0.37 0.18 0.02) = 0.571% HB3 LYS+ 58 - HN VAL 39 8.333% * 0.1204% (0.70 0.02 0.02) = 0.120% QB ARG+ 78 - HN VAL 39 8.333% * 0.1173% (0.68 0.02 0.02) = 0.117% QB LYS+ 120 - HN VAL 39 8.333% * 0.0380% (0.22 0.02 0.02) = 0.038% QB LYS+ 119 - HN VAL 39 8.333% * 0.0380% (0.22 0.02 0.02) = 0.038% Peak 948 (1.09, 8.31, 116.54 ppm): 5 chemical-shift based assignments, quality = 0.498, support = 0.477, residual support = 0.205: QG2 THR 10 - HN VAL 39 20.000% * 47.5638% (0.26 0.77 0.41) = 47.564% kept QG2 THR 11 - HN VAL 39 20.000% * 43.2668% (0.72 0.25 0.02) = 43.267% kept HG3 LYS+ 32 - HN VAL 39 20.000% * 4.3614% (0.91 0.02 0.02) = 4.361% kept HG3 LYS+ 20 - HN VAL 39 20.000% * 2.8656% (0.60 0.02 0.02) = 2.866% kept QB ALA 81 - HN VAL 39 20.000% * 1.9424% (0.41 0.02 0.02) = 1.942% kept Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 949 (7.78, 8.31, 116.54 ppm): 3 chemical-shift based assignments, quality = 0.778, support = 5.35, residual support = 11.1: T HN LEU 37 - HN VAL 39 33.333% * 75.7150% (0.75 10.00 5.27 12.42) = 75.715% kept HN GLU- 36 - HN VAL 39 33.333% * 24.1862% (0.86 1.00 5.63 6.85) = 24.186% kept HN SER 45 - HN VAL 39 33.333% * 0.0989% (0.98 1.00 0.02 0.02) = 0.099% Peak 950 (3.74, 8.31, 116.54 ppm): 2 chemical-shift based assignments, quality = 0.824, support = 5.04, residual support = 52.7: HA2 GLY 40 - HN VAL 39 50.000% * 99.9062% (0.82 5.05 52.72) = 99.906% kept HA2 GLY 53 - HN VAL 39 50.000% * 0.0938% (0.20 0.02 0.02) = 0.094% Peak 951 (1.36, 8.31, 116.54 ppm): 10 chemical-shift based assignments, quality = 0.658, support = 1.55, residual support = 2.35: QG2 THR 10 - HN VAL 39 10.000% * 24.4666% (0.93 0.77 0.41) = 24.467% kept QG LYS+ 109 - HN VAL 39 10.000% * 23.9034% (0.79 0.89 0.69) = 23.903% kept HB3 LEU 35 - HN VAL 39 10.000% * 23.1166% (0.15 4.45 8.66) = 23.117% kept HG3 ARG+ 47 - HN VAL 39 10.000% * 14.8902% (0.79 0.55 0.37) = 14.890% kept HG LEU 28 - HN VAL 39 10.000% * 8.1456% (0.86 0.28 0.30) = 8.146% kept HB2 LYS+ 20 - HN VAL 39 10.000% * 4.1704% (0.44 0.28 0.02) = 4.170% kept HB3 LEU 7 - HN VAL 39 10.000% * 0.6492% (0.95 0.02 0.02) = 0.649% HB3 LEU 28 - HN VAL 39 10.000% * 0.3016% (0.44 0.02 0.30) = 0.302% QG LYS+ 119 - HN VAL 39 10.000% * 0.2525% (0.37 0.02 0.02) = 0.252% QG LYS+ 120 - HN VAL 39 10.000% * 0.1038% (0.15 0.02 0.02) = 0.104% Peak 952 (0.74, 8.31, 116.54 ppm): 7 chemical-shift based assignments, quality = 0.929, support = 2.64, residual support = 6.7: QD2 LEU 35 - HN VAL 39 14.286% * 77.0579% (0.98 3.26 8.66) = 77.058% kept QG2 ILE 48 - HN VAL 39 14.286% * 14.4484% (0.95 0.63 0.18) = 14.448% kept QD1 LEU 61 - HN VAL 39 14.286% * 6.7059% (0.52 0.53 0.02) = 6.706% kept QD1 LEU 57 - HN VAL 39 14.286% * 1.5460% (0.15 0.42 0.02) = 1.546% kept QG1 VAL 4 - HN VAL 39 14.286% * 0.0945% (0.20 0.02 0.02) = 0.094% QD1 ILE 79 - HN VAL 39 14.286% * 0.0737% (0.15 0.02 0.02) = 0.074% QG2 VAL 4 - HN VAL 39 14.286% * 0.0737% (0.15 0.02 0.02) = 0.074% Peak 953 (8.31, 8.31, 116.54 ppm): 1 diagonal assignment: HN VAL 39 - HN VAL 39 (0.93) kept Peak 955 (8.64, 8.65, 116.66 ppm): 1 diagonal assignment: HN THR 85 - HN THR 85 (0.69) kept Peak 956 (4.19, 8.65, 116.66 ppm): 12 chemical-shift based assignments, quality = 0.65, support = 3.05, residual support = 8.22: O HA THR 85 - HN THR 85 8.333% * 83.1665% (0.75 10.0 2.84 7.34) = 83.166% kept O HA VAL 84 - HN THR 85 8.333% * 16.4585% (0.15 10.0 4.15 12.86) = 16.459% kept HA1 GLY 76 - HN THR 85 8.333% * 0.0746% (0.67 1.0 0.02 0.02) = 0.075% HA THR 2 - HN THR 85 8.333% * 0.0721% (0.65 1.0 0.02 0.02) = 0.072% HA GLU- 89 - HN THR 85 8.333% * 0.0342% (0.31 1.0 0.02 0.02) = 0.034% HA LEU 37 - HN THR 85 8.333% * 0.0342% (0.31 1.0 0.02 0.02) = 0.034% HA LYS+ 92 - HN THR 85 8.333% * 0.0284% (0.26 1.0 0.02 0.02) = 0.028% HA LYS+ 99 - HN THR 85 8.333% * 0.0284% (0.26 1.0 0.02 0.02) = 0.028% HB THR 2 - HN THR 85 8.333% * 0.0284% (0.26 1.0 0.02 0.02) = 0.028% HB THR 14 - HN THR 85 8.333% * 0.0284% (0.26 1.0 0.02 0.02) = 0.028% HA LYS+ 118 - HN THR 85 8.333% * 0.0257% (0.23 1.0 0.02 0.02) = 0.026% HA GLU- 98 - HN THR 85 8.333% * 0.0207% (0.19 1.0 0.02 0.02) = 0.021% Peak 957 (1.23, 8.65, 116.66 ppm): 4 chemical-shift based assignments, quality = 0.65, support = 3.99, residual support = 6.55: QG2 THR 85 - HN THR 85 25.000% * 89.0310% (0.67 4.39 7.34) = 89.031% kept QG2 THR 10 - HN THR 85 25.000% * 10.5578% (0.47 0.74 0.15) = 10.558% kept HB3 LEU 61 - HN THR 85 25.000% * 0.3105% (0.52 0.02 0.02) = 0.311% HG LEU 31 - HN THR 85 25.000% * 0.1006% (0.17 0.02 0.02) = 0.101% Peak 958 (4.86, 8.65, 116.66 ppm): 4 chemical-shift based assignments, quality = 0.694, support = 2.78, residual support = 8.98: HA ASP- 83 - HN THR 85 25.000% * 92.8474% (0.73 2.97 9.66) = 92.847% kept HA THR 10 - HN THR 85 25.000% * 6.0209% (0.34 0.41 0.15) = 6.021% kept HA ASP- 54 - HN THR 85 25.000% * 0.6129% (0.71 0.02 0.02) = 0.613% HA ILE 79 - HN THR 85 25.000% * 0.5188% (0.60 0.02 0.02) = 0.519% Peak 959 (0.84, 8.65, 116.66 ppm): 11 chemical-shift based assignments, quality = 0.695, support = 3.93, residual support = 11.5: QG1 VAL 84 - HN THR 85 9.091% * 45.3272% (0.67 4.66 12.86) = 45.327% kept QG2 VAL 84 - HN THR 85 9.091% * 43.8528% (0.75 4.05 12.86) = 43.853% kept QG2 ILE 9 - HN THR 85 9.091% * 4.8762% (0.69 0.49 0.02) = 4.876% kept QD1 ILE 9 - HN THR 85 9.091% * 4.2608% (0.63 0.47 0.02) = 4.261% kept QG2 VAL 39 - HN THR 85 9.091% * 0.9372% (0.71 0.09 0.02) = 0.937% QG2 ILE 79 - HN THR 85 9.091% * 0.2150% (0.75 0.02 0.02) = 0.215% HG LEU 71 - HN THR 85 9.091% * 0.2002% (0.69 0.02 0.02) = 0.200% QD1 LEU 68 - HN THR 85 9.091% * 0.1228% (0.43 0.02 0.02) = 0.123% QD2 LEU 37 - HN THR 85 9.091% * 0.1056% (0.37 0.02 0.02) = 0.106% QD2 LEU 61 - HN THR 85 9.091% * 0.0541% (0.19 0.02 0.02) = 0.054% QD1 LEU 50 - HN THR 85 9.091% * 0.0483% (0.17 0.02 0.02) = 0.048% Peak 960 (8.20, 8.65, 116.66 ppm): 9 chemical-shift based assignments, quality = 0.39, support = 3.11, residual support = 13.0: T HN GLY 86 - HN THR 85 11.111% * 83.2697% (0.40 10.00 3.25 15.40) = 83.270% kept HN GLY 87 - HN THR 85 11.111% * 12.3973% (0.37 1.00 3.22 1.57) = 12.397% kept T HN GLY 64 - HN THR 85 11.111% * 3.9160% (0.40 10.00 0.09 0.02) = 3.916% kept HN ARG+ 115 - HN THR 85 11.111% * 0.1419% (0.67 1.00 0.02 0.02) = 0.142% HN LEU 31 - HN THR 85 11.111% * 0.0896% (0.43 1.00 0.02 0.02) = 0.090% HN ASP- 93 - HN THR 85 11.111% * 0.0833% (0.40 1.00 0.02 0.02) = 0.083% HN MET 96 - HN THR 85 11.111% * 0.0395% (0.19 1.00 0.02 0.02) = 0.039% HN GLY 108 - HN THR 85 11.111% * 0.0313% (0.15 1.00 0.02 0.02) = 0.031% HN LYS+ 99 - HN THR 85 11.111% * 0.0313% (0.15 1.00 0.02 0.02) = 0.031% Peak 961 (2.26, 8.65, 116.66 ppm): 5 chemical-shift based assignments, quality = 0.714, support = 3.66, residual support = 10.9: HB VAL 84 - HN THR 85 20.000% * 84.6232% (0.75 4.19 12.86) = 84.623% kept HB3 TYR 22 - HN THR 85 20.000% * 9.6813% (0.75 0.48 0.02) = 9.681% kept HG2 MET 46 - HN THR 85 20.000% * 4.9664% (0.13 1.40 0.46) = 4.966% kept HB2 GLN 49 - HN THR 85 20.000% * 0.3908% (0.73 0.02 0.02) = 0.391% HG2 GLU- 19 - HN THR 85 20.000% * 0.3383% (0.63 0.02 0.02) = 0.338% Peak 962 (3.92, 8.65, 116.66 ppm): 8 chemical-shift based assignments, quality = 0.635, support = 0.86, residual support = 8.02: QA GLY 86 - HN THR 85 12.500% * 50.8467% (0.65 1.19 15.40) = 50.847% kept HD3 PRO 23 - HN THR 85 12.500% * 31.6360% (0.75 0.64 0.32) = 31.636% kept HB3 SER 27 - HN THR 85 12.500% * 10.1602% (0.55 0.28 0.02) = 10.160% kept QA GLY 87 - HN THR 85 12.500% * 5.1692% (0.19 0.42 1.57) = 5.169% kept HA2 GLY 76 - HN THR 85 12.500% * 0.9817% (0.75 0.02 0.02) = 0.982% HA VAL 38 - HN THR 85 12.500% * 0.7807% (0.15 0.08 0.02) = 0.781% HA GLU- 36 - HN THR 85 12.500% * 0.2736% (0.21 0.02 0.02) = 0.274% HA LYS+ 33 - HN THR 85 12.500% * 0.1518% (0.12 0.02 0.02) = 0.152% Peak 964 (4.76, 8.65, 116.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 965 (2.86, 8.65, 116.66 ppm): 2 chemical-shift based assignments, quality = 0.545, support = 2.82, residual support = 9.64: HB2 ASP- 83 - HN THR 85 50.000% * 99.7302% (0.55 2.83 9.66) = 99.730% kept HB3 TYR 100 - HN THR 85 50.000% * 0.2698% (0.21 0.02 0.02) = 0.270% Peak 966 (2.43, 8.65, 116.66 ppm): 2 chemical-shift based assignments, quality = 0.509, support = 2.35, residual support = 6.75: HB3 ASP- 83 - HN THR 85 50.000% * 69.1443% (0.43 3.03 9.66) = 69.144% kept HG3 MET 26 - HN THR 85 50.000% * 30.8557% (0.69 0.83 0.24) = 30.856% kept Peak 967 (1.74, 7.79, 116.23 ppm): 14 chemical-shift based assignments, quality = 0.79, support = 6.73, residual support = 144.5: O HB2 LEU 37 - HN LEU 37 7.143% * 78.7785% (0.90 10.0 7.43 159.80) = 78.779% kept HG LEU 37 - HN LEU 37 7.143% * 11.6691% (0.38 1.0 6.95 159.80) = 11.669% kept HB3 LEU 71 - HN LEU 37 7.143% * 3.1323% (0.74 1.0 0.96 0.02) = 3.132% kept QB ARG+ 78 - HN LEU 37 7.143% * 3.0055% (0.53 1.0 1.30 0.02) = 3.006% kept QD1 LEU 71 - HN LEU 37 7.143% * 0.9858% (0.45 1.0 0.50 0.02) = 0.986% QG2 THR 10 - HN LEU 37 7.143% * 0.8137% (0.32 1.0 0.57 0.26) = 0.814% HD2 LYS+ 33 - HN LEU 37 7.143% * 0.6352% (0.45 1.0 0.32 0.02) = 0.635% HB3 LYS+ 58 - HN LEU 37 7.143% * 0.3566% (0.67 1.0 0.12 0.02) = 0.357% HD2 LYS+ 34 - HN LEU 37 7.143% * 0.3447% (0.78 1.0 0.10 0.02) = 0.345% QB LYS+ 109 - HN LEU 37 7.143% * 0.1994% (0.49 1.0 0.09 0.02) = 0.199% QB LYS+ 119 - HN LEU 37 7.143% * 0.0252% (0.29 1.0 0.02 0.02) = 0.025% QB LYS+ 120 - HN LEU 37 7.143% * 0.0252% (0.29 1.0 0.02 0.02) = 0.025% QB LYS+ 92 - HN LEU 37 7.143% * 0.0162% (0.18 1.0 0.02 0.02) = 0.016% HB VAL 4 - HN LEU 37 7.143% * 0.0126% (0.14 1.0 0.02 0.02) = 0.013% Peak 968 (2.17, 7.79, 116.23 ppm): 12 chemical-shift based assignments, quality = 0.767, support = 6.43, residual support = 50.2: HB2 GLU- 36 - HN LEU 37 8.333% * 83.0618% (0.88 6.83 52.70) = 83.062% kept HG3 GLU- 36 - HN LEU 37 8.333% * 12.1352% (0.14 6.12 52.70) = 12.135% kept HG LEU 68 - HN LEU 37 8.333% * 3.0558% (0.64 0.35 0.02) = 3.056% kept QG GLU- 98 - HN LEU 37 8.333% * 0.2432% (0.88 0.02 0.02) = 0.243% QG GLU- 101 - HN LEU 37 8.333% * 0.2306% (0.83 0.02 0.02) = 0.231% HB2 LEU 68 - HN LEU 37 8.333% * 0.2059% (0.74 0.02 0.02) = 0.206% HG3 GLU- 19 - HN LEU 37 8.333% * 0.2059% (0.74 0.02 0.02) = 0.206% HB ILE 48 - HN LEU 37 8.333% * 0.1965% (0.71 0.02 0.02) = 0.197% HB2 MET 26 - HN LEU 37 8.333% * 0.1766% (0.64 0.02 0.02) = 0.177% QG GLU- 89 - HN LEU 37 8.333% * 0.1766% (0.64 0.02 1.65) = 0.177% HG2 GLU- 3 - HN LEU 37 8.333% * 0.1560% (0.56 0.02 0.02) = 0.156% HG3 GLU- 3 - HN LEU 37 8.333% * 0.1560% (0.56 0.02 0.02) = 0.156% Peak 969 (1.61, 7.79, 116.23 ppm): 13 chemical-shift based assignments, quality = 0.88, support = 6.6, residual support = 154.5: O HB3 LEU 37 - HN LEU 37 7.692% * 96.6876% (0.90 10.0 6.82 159.80) = 96.688% kept QG2 THR 10 - HN LEU 37 7.692% * 2.0350% (0.66 1.0 0.57 0.26) = 2.035% kept HB3 LYS+ 58 - HN LEU 37 7.692% * 0.5476% (0.84 1.0 0.12 0.02) = 0.548% HB VAL 73 - HN LEU 37 7.692% * 0.2487% (0.53 1.0 0.09 0.02) = 0.249% HD3 LYS+ 34 - HN LEU 37 7.692% * 0.1901% (0.35 1.0 0.10 0.02) = 0.190% QD LYS+ 66 - HN LEU 37 7.692% * 0.0766% (0.71 1.0 0.02 0.02) = 0.077% HB3 GLN 49 - HN LEU 37 7.692% * 0.0728% (0.67 1.0 0.02 0.02) = 0.073% HG2 LYS+ 34 - HN LEU 37 7.692% * 0.0309% (0.29 1.0 0.02 0.02) = 0.031% HB2 LEU 57 - HN LEU 37 7.692% * 0.0309% (0.29 1.0 0.02 0.02) = 0.031% QB ARG+ 115 - HN LEU 37 7.692% * 0.0250% (0.23 1.0 0.02 0.02) = 0.025% HG2 ARG+ 47 - HN LEU 37 7.692% * 0.0198% (0.18 1.0 0.02 0.02) = 0.020% QD LYS+ 58 - HN LEU 37 7.692% * 0.0175% (0.16 1.0 0.02 0.02) = 0.018% HB2 ARG+ 47 - HN LEU 37 7.692% * 0.0175% (0.16 1.0 0.02 0.02) = 0.018% Peak 970 (1.97, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.85, support = 6.36, residual support = 48.2: HB3 GLU- 36 - HN LEU 37 14.286% * 91.4224% (0.86 6.93 52.70) = 91.422% kept HB2 LYS+ 33 - HN LEU 37 14.286% * 4.5660% (0.93 0.32 0.02) = 4.566% kept HG2 PRO 17 - HN LEU 37 14.286% * 2.4511% (0.67 0.24 0.02) = 2.451% kept HB2 MET 46 - HN LEU 37 14.286% * 1.1610% (0.60 0.13 0.02) = 1.161% kept HG3 PRO 23 - HN LEU 37 14.286% * 0.2637% (0.86 0.02 0.02) = 0.264% HB3 MET 26 - HN LEU 37 14.286% * 0.0794% (0.26 0.02 0.02) = 0.079% HB2 GLU- 19 - HN LEU 37 14.286% * 0.0565% (0.18 0.02 0.02) = 0.057% Peak 971 (7.34, 7.79, 116.23 ppm): 5 chemical-shift based assignments, quality = 0.849, support = 7.03, residual support = 33.4: HN VAL 38 - HN LEU 37 20.000% * 55.1324% (0.92 8.92 52.57) = 55.132% kept HN THR 41 - HN LEU 37 20.000% * 32.7136% (0.86 5.68 12.84) = 32.714% kept HD22 ASN 12 - HN LEU 37 20.000% * 8.9482% (0.56 2.37 2.21) = 8.948% kept HN THR 14 - HN LEU 37 20.000% * 2.9120% (0.35 1.24 0.14) = 2.912% kept QE PHE 16 - HN LEU 37 20.000% * 0.2937% (0.53 0.08 0.02) = 0.294% Peak 972 (7.79, 7.79, 116.23 ppm): 1 diagonal assignment: HN LEU 37 - HN LEU 37 (0.81) kept Peak 973 (4.17, 7.79, 116.23 ppm): 9 chemical-shift based assignments, quality = 0.892, support = 7.15, residual support = 150.3: O HA LEU 37 - HN LEU 37 11.111% * 94.0162% (0.90 10.0 7.54 159.80) = 94.016% kept HA GLU- 89 - HN LEU 37 11.111% * 5.5281% (0.90 1.0 1.18 1.65) = 5.528% kept HA LYS+ 118 - HN LEU 37 11.111% * 0.0972% (0.93 1.0 0.02 0.02) = 0.097% HA GLU- 98 - HN LEU 37 11.111% * 0.0972% (0.93 1.0 0.02 0.02) = 0.097% HB THR 14 - HN LEU 37 11.111% * 0.0966% (0.92 1.0 0.02 0.14) = 0.097% HA VAL 84 - HN LEU 37 11.111% * 0.0955% (0.91 1.0 0.02 0.02) = 0.095% HA ARG+ 115 - HN LEU 37 11.111% * 0.0271% (0.26 1.0 0.02 0.02) = 0.027% HA THR 85 - HN LEU 37 11.111% * 0.0271% (0.26 1.0 0.02 0.02) = 0.027% HA1 GLY 72 - HN LEU 37 11.111% * 0.0150% (0.14 1.0 0.02 0.02) = 0.015% Peak 974 (0.92, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.739, support = 5.25, residual support = 102.7: QD1 LEU 37 - HN LEU 37 14.286% * 58.7947% (0.81 6.96 159.80) = 58.795% kept QG1 VAL 39 - HN LEU 37 14.286% * 20.1020% (0.88 2.18 12.42) = 20.102% kept QG2 VAL 38 - HN LEU 37 14.286% * 11.8945% (0.21 5.48 52.57) = 11.894% kept QG1 VAL 73 - HN LEU 37 14.286% * 7.0506% (0.88 0.77 0.02) = 7.051% kept HG3 ARG+ 74 - HN LEU 37 14.286% * 1.2295% (0.14 0.82 0.02) = 1.230% kept HG LEU 57 - HN LEU 37 14.286% * 0.7444% (0.13 0.56 0.02) = 0.744% QG1 VAL 97 - HN LEU 37 14.286% * 0.1843% (0.88 0.02 0.02) = 0.184% Peak 975 (8.31, 7.79, 116.23 ppm): 8 chemical-shift based assignments, quality = 0.894, support = 4.66, residual support = 10.5: T HN VAL 39 - HN LEU 37 12.500% * 83.8450% (0.92 10.00 5.27 12.42) = 83.845% kept HN GLN 56 - HN LEU 37 12.500% * 6.8500% (0.81 1.00 1.87 0.31) = 6.850% kept HN LEU 28 - HN LEU 37 12.500% * 6.3429% (0.90 1.00 1.55 0.37) = 6.343% kept HN MET 102 - HN LEU 37 12.500% * 1.7944% (0.56 1.00 0.70 0.02) = 1.794% kept HN ASP- 83 - HN LEU 37 12.500% * 0.6276% (0.35 1.00 0.40 0.02) = 0.628% HN GLU- 101 - HN LEU 37 12.500% * 0.4916% (0.35 1.00 0.31 0.02) = 0.492% HN ASP- 112 - HN LEU 37 12.500% * 0.0317% (0.35 1.00 0.02 0.02) = 0.032% HN GLU- 3 - HN LEU 37 12.500% * 0.0167% (0.18 1.00 0.02 0.02) = 0.017% Peak 976 (3.93, 7.79, 116.23 ppm): 7 chemical-shift based assignments, quality = 0.522, support = 7.2, residual support = 52.4: O HA GLU- 36 - HN LEU 37 14.286% * 99.3343% (0.53 10.0 7.25 52.70) = 99.334% kept QA GLY 86 - HN LEU 37 14.286% * 0.1755% (0.93 1.0 0.02 0.02) = 0.175% HD3 PRO 23 - HN LEU 37 14.286% * 0.1522% (0.81 1.0 0.02 0.02) = 0.152% HA2 GLY 76 - HN LEU 37 14.286% * 0.1466% (0.78 1.0 0.02 0.02) = 0.147% QA GLY 87 - HN LEU 37 14.286% * 0.0923% (0.49 1.0 0.02 0.02) = 0.092% HB3 SER 27 - HN LEU 37 14.286% * 0.0721% (0.38 1.0 0.02 0.02) = 0.072% HA LEU 28 - HN LEU 37 14.286% * 0.0271% (0.14 1.0 0.02 0.37) = 0.027% Peak 977 (2.77, 7.79, 116.23 ppm): 4 chemical-shift based assignments, quality = 0.741, support = 5.89, residual support = 51.7: HG2 GLU- 36 - HN LEU 37 25.000% * 98.1626% (0.74 6.00 52.70) = 98.163% kept HB2 ASP- 6 - HN LEU 37 25.000% * 1.3994% (0.81 0.08 0.02) = 1.399% kept QB ASN 88 - HN LEU 37 25.000% * 0.3664% (0.83 0.02 0.02) = 0.366% HB2 TYR 5 - HN LEU 37 25.000% * 0.0716% (0.16 0.02 0.02) = 0.072% Peak 979 (4.31, 7.79, 116.23 ppm): 9 chemical-shift based assignments, quality = 0.668, support = 0.265, residual support = 0.0787: HA ASP- 55 - HN LEU 37 11.111% * 46.9143% (0.88 0.31 0.15) = 46.914% kept HB2 SER 27 - HN LEU 37 11.111% * 26.1457% (0.42 0.36 0.02) = 26.146% kept HA ASP- 75 - HN LEU 37 11.111% * 10.8040% (0.71 0.09 0.02) = 10.804% kept HA ASN 29 - HN LEU 37 11.111% * 7.4685% (0.21 0.21 0.02) = 7.469% kept HA VAL 82 - HN LEU 37 11.111% * 2.9766% (0.86 0.02 0.02) = 2.977% kept HA SER 95 - HN LEU 37 11.111% * 2.9766% (0.86 0.02 0.02) = 2.977% kept HA LYS+ 69 - HN LEU 37 11.111% * 1.0999% (0.32 0.02 0.02) = 1.100% kept HA LYS+ 66 - HN LEU 37 11.111% * 0.8965% (0.26 0.02 0.02) = 0.897% HA LYS+ 109 - HN LEU 37 11.111% * 0.7179% (0.21 0.02 0.02) = 0.718% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 980 (1.39, 7.79, 116.23 ppm): 6 chemical-shift based assignments, quality = 0.769, support = 0.546, residual support = 0.281: QG2 THR 10 - HN LEU 37 16.667% * 52.4052% (0.90 0.57 0.26) = 52.405% kept HG LEU 28 - HN LEU 37 16.667% * 38.3255% (0.60 0.63 0.37) = 38.325% kept HB2 ARG+ 74 - HN LEU 37 16.667% * 6.3895% (0.74 0.08 0.02) = 6.390% kept QG LYS+ 119 - HN LEU 37 16.667% * 1.8792% (0.93 0.02 0.02) = 1.879% kept QB ALA 65 - HN LEU 37 16.667% * 0.5813% (0.29 0.02 0.02) = 0.581% HB3 LEU 7 - HN LEU 37 16.667% * 0.4193% (0.21 0.02 0.02) = 0.419% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 982 (4.77, 8.11, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 983 (4.57, 8.11, 116.10 ppm): 5 chemical-shift based assignments, quality = 0.28, support = 0.504, residual support = 0.221: HA ASP- 105 - HN THR 2 20.000% * 44.5428% (0.27 0.65 0.38) = 44.543% kept HB THR 10 - HN THR 2 20.000% * 33.3452% (0.35 0.38 0.14) = 33.345% kept HA TYR 100 - HN THR 2 20.000% * 20.2021% (0.19 0.43 0.02) = 20.202% kept HA ASP- 112 - HN THR 2 20.000% * 1.3734% (0.27 0.02 0.02) = 1.373% kept HA THR 41 - HN THR 2 20.000% * 0.5365% (0.11 0.02 0.02) = 0.537% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 984 (4.09, 8.11, 116.10 ppm): 6 chemical-shift based assignments, quality = 0.489, support = 0.835, residual support = 0.493: HA THR 106 - HN THR 2 16.667% * 52.3321% (0.61 1.01 0.70) = 52.332% kept HA LYS+ 120 - HN THR 2 16.667% * 14.6171% (0.61 0.28 0.02) = 14.617% kept HA1 GLY 25 - HN THR 2 16.667% * 12.6783% (0.42 0.35 0.27) = 12.678% kept HB THR 106 - HN THR 2 16.667% * 12.5353% (0.09 1.55 0.70) = 12.535% kept HB2 SER 45 - HN THR 2 16.667% * 7.5136% (0.23 0.38 0.02) = 7.514% kept HA LYS+ 34 - HN THR 2 16.667% * 0.3237% (0.19 0.02 0.02) = 0.324% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 985 (1.12, 8.11, 116.10 ppm): 9 chemical-shift based assignments, quality = 0.583, support = 2.01, residual support = 5.97: QG2 THR 2 - HN THR 2 11.111% * 67.4724% (0.61 2.77 8.77) = 67.472% kept HG3 ARG+ 78 - HN THR 2 11.111% * 13.8751% (0.58 0.60 0.34) = 13.875% kept HB3 LYS+ 20 - HN THR 2 11.111% * 7.8418% (0.60 0.33 0.02) = 7.842% kept HB3 LEU 68 - HN THR 2 11.111% * 6.1243% (0.58 0.27 0.02) = 6.124% kept QG2 THR 10 - HN THR 2 11.111% * 3.7325% (0.21 0.45 0.14) = 3.732% kept QG2 THR 14 - HN THR 2 11.111% * 0.4835% (0.61 0.02 0.02) = 0.483% HG3 LYS+ 20 - HN THR 2 11.111% * 0.2187% (0.27 0.02 0.02) = 0.219% QG2 THR 11 - HN THR 2 11.111% * 0.1664% (0.21 0.02 0.02) = 0.166% HG3 LYS+ 32 - HN THR 2 11.111% * 0.0854% (0.11 0.02 0.02) = 0.085% Peak 986 (8.10, 8.11, 116.10 ppm): 1 diagonal assignment: HN THR 2 - HN THR 2 (0.60) kept Peak 987 (4.21, 8.11, 116.10 ppm): 10 chemical-shift based assignments, quality = 0.488, support = 2.15, residual support = 9.08: O HB THR 2 - HN THR 2 10.000% * 53.4939% (0.61 10.0 1.55 8.77) = 53.494% kept O HA THR 2 - HN THR 2 10.000% * 39.5134% (0.35 10.0 2.85 8.77) = 39.513% kept HA GLU- 3 - HN THR 2 10.000% * 6.6584% (0.40 1.0 2.95 13.77) = 6.658% kept HA LYS+ 92 - HN THR 2 10.000% * 0.0692% (0.61 1.0 0.02 0.02) = 0.069% HA LYS+ 99 - HN THR 2 10.000% * 0.0692% (0.61 1.0 0.02 0.02) = 0.069% HB THR 85 - HN THR 2 10.000% * 0.0626% (0.55 1.0 0.02 0.02) = 0.063% HA ALA 116 - HN THR 2 10.000% * 0.0533% (0.47 1.0 0.02 0.02) = 0.053% HA1 GLY 76 - HN THR 2 10.000% * 0.0367% (0.32 1.0 0.02 0.02) = 0.037% HA GLU- 101 - HN THR 2 10.000% * 0.0238% (0.21 1.0 0.02 0.02) = 0.024% HA THR 85 - HN THR 2 10.000% * 0.0194% (0.17 1.0 0.02 0.02) = 0.019% Peak 988 (2.05, 8.11, 116.10 ppm): 12 chemical-shift based assignments, quality = 0.32, support = 0.759, residual support = 0.873: HB2 GLN 56 - HN THR 2 8.333% * 64.0697% (0.35 1.01 1.32) = 64.070% kept HB ILE 79 - HN THR 2 8.333% * 21.1338% (0.23 0.50 0.10) = 21.134% kept QB LYS+ 99 - HN THR 2 8.333% * 3.2810% (0.23 0.08 0.02) = 3.281% kept HG3 GLN 49 - HN THR 2 8.333% * 2.0692% (0.57 0.02 0.02) = 2.069% kept QG MET 96 - HN THR 2 8.333% * 1.7130% (0.47 0.02 0.02) = 1.713% kept HB VAL 97 - HN THR 2 8.333% * 1.5397% (0.42 0.02 0.02) = 1.540% kept HG3 GLU- 60 - HN THR 2 8.333% * 1.3048% (0.08 0.09 0.02) = 1.305% kept QB MET 18 - HN THR 2 8.333% * 1.1793% (0.32 0.02 0.02) = 1.179% kept HB2 LEU 31 - HN THR 2 8.333% * 1.1793% (0.32 0.02 0.02) = 1.179% kept HB VAL 38 - HN THR 2 8.333% * 1.1793% (0.32 0.02 0.02) = 1.179% kept HB VAL 114 - HN THR 2 8.333% * 1.0049% (0.27 0.02 0.02) = 1.005% kept HB VAL 43 - HN THR 2 8.333% * 0.3459% (0.09 0.02 0.02) = 0.346% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 989 (-1.12, 8.11, 116.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 990 (8.34, 8.11, 116.10 ppm): 11 chemical-shift based assignments, quality = 0.519, support = 2.17, residual support = 7.84: T HN GLU- 3 - HN THR 2 9.091% * 53.8839% (0.59 10.00 2.98 13.77) = 53.884% kept T HN GLN 56 - HN THR 2 9.091% * 26.8112% (0.37 10.00 1.58 1.32) = 26.811% kept T HN ASP- 105 - HN THR 2 9.091% * 18.3732% (0.55 10.00 0.73 0.38) = 18.373% kept HN GLU- 101 - HN THR 2 9.091% * 0.6825% (0.61 1.00 0.25 0.02) = 0.683% HN ASP- 112 - HN THR 2 9.091% * 0.0553% (0.61 1.00 0.02 0.02) = 0.055% HN ASP- 83 - HN THR 2 9.091% * 0.0553% (0.61 1.00 0.02 0.02) = 0.055% HN ASN 88 - HN THR 2 9.091% * 0.0501% (0.55 1.00 0.02 0.02) = 0.050% HN THR 11 - HN THR 2 9.091% * 0.0339% (0.37 1.00 0.02 0.02) = 0.034% HN LEU 28 - HN THR 2 9.091% * 0.0250% (0.27 1.00 0.02 0.02) = 0.025% HN VAL 39 - HN THR 2 9.091% * 0.0210% (0.23 1.00 0.02 0.02) = 0.021% HN ASP- 104 - HN THR 2 9.091% * 0.0086% (0.09 1.00 0.02 0.02) = 0.009% Peak 991 (4.40, 8.11, 116.10 ppm): 9 chemical-shift based assignments, quality = 0.539, support = 0.931, residual support = 1.06: HA GLN 56 - HN THR 2 11.111% * 80.0574% (0.59 1.13 1.32) = 80.057% kept HA TYR 107 - HN THR 2 11.111% * 6.9593% (0.23 0.25 0.02) = 6.959% kept HA ASP- 70 - HN THR 2 11.111% * 5.3154% (0.49 0.09 0.02) = 5.315% kept HB THR 42 - HN THR 2 11.111% * 3.7949% (0.42 0.08 0.02) = 3.795% kept HA1 GLY 59 - HN THR 2 11.111% * 1.3877% (0.58 0.02 0.02) = 1.388% kept HA SER 113 - HN THR 2 11.111% * 0.7718% (0.32 0.02 0.02) = 0.772% HA ARG+ 110 - HN THR 2 11.111% * 0.6577% (0.27 0.02 0.02) = 0.658% HA SER 103 - HN THR 2 11.111% * 0.6031% (0.25 0.02 0.02) = 0.603% HA LYS+ 58 - HN THR 2 11.111% * 0.4528% (0.19 0.02 0.02) = 0.453% Peak 992 (8.15, 8.16, 115.93 ppm): 1 diagonal assignment: HN SER 113 - HN SER 113 (0.82) kept Peak 993 (4.78, 8.16, 115.93 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.0974, residual support = 0.02: HA GLN 49 - HN SER 113 100.000% *100.0000% (0.20 0.10 0.02) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 994 (3.81, 8.16, 115.93 ppm): 5 chemical-shift based assignments, quality = 0.571, support = 1.24, residual support = 2.18: O QB SER 113 - HN SER 113 20.000% * 99.5181% (0.57 10.0 1.25 2.20) = 99.518% kept HA LEU 31 - HN SER 113 20.000% * 0.2331% (0.84 1.0 0.02 0.02) = 0.233% HA2 GLY 108 - HN SER 113 20.000% * 0.1296% (0.47 1.0 0.02 0.02) = 0.130% HA1 GLY 64 - HN SER 113 20.000% * 0.0760% (0.27 1.0 0.02 0.02) = 0.076% QB SER 103 - HN SER 113 20.000% * 0.0432% (0.16 1.0 0.02 0.02) = 0.043% Peak 995 (4.62, 8.16, 115.93 ppm): 6 chemical-shift based assignments, quality = 0.151, support = 0.967, residual support = 1.45: O HA ASP- 112 - HN SER 113 16.667% * 96.6352% (0.14 10.0 1.00 1.50) = 96.635% kept HA THR 42 - HN SER 113 16.667% * 1.1849% (0.84 1.0 0.02 0.02) = 1.185% kept HA TRP 117 - HN SER 113 16.667% * 1.1234% (0.80 1.0 0.02 0.02) = 1.123% kept HA ASP- 15 - HN SER 113 16.667% * 0.5150% (0.36 1.0 0.02 0.02) = 0.515% HA PRO 17 - HN SER 113 16.667% * 0.3483% (0.25 1.0 0.02 0.02) = 0.348% HA ASP- 105 - HN SER 113 16.667% * 0.1933% (0.14 1.0 0.02 0.02) = 0.193% Not enough quality. Peak unassigned. Peak 996 (2.66, 8.16, 115.93 ppm): 6 chemical-shift based assignments, quality = 0.781, support = 0.571, residual support = 1.26: QB ASP- 112 - HN SER 113 16.667% * 83.7035% (0.87 0.63 1.50) = 83.704% kept HB3 ASP- 70 - HN SER 113 16.667% * 10.4239% (0.18 0.39 0.02) = 10.424% kept QB ASP- 105 - HN SER 113 16.667% * 2.3424% (0.77 0.02 0.02) = 2.342% kept HB2 ASP- 75 - HN SER 113 16.667% * 2.2556% (0.74 0.02 0.02) = 2.256% kept HE2 LYS+ 32 - HN SER 113 16.667% * 0.6734% (0.22 0.02 0.02) = 0.673% QB MET 102 - HN SER 113 16.667% * 0.6012% (0.20 0.02 0.02) = 0.601% Peak 997 (4.39, 8.16, 115.93 ppm): 8 chemical-shift based assignments, quality = 0.552, support = 0.33, residual support = 0.154: HA VAL 4 - HN SER 113 12.500% * 56.3645% (0.43 0.52 0.26) = 56.364% kept HA ASP- 70 - HN SER 113 12.500% * 23.7490% (0.86 0.11 0.02) = 23.749% kept HA1 GLY 59 - HN SER 113 12.500% * 8.2674% (0.40 0.08 0.02) = 8.267% kept HA ARG+ 110 - HN SER 113 12.500% * 4.1948% (0.84 0.02 0.02) = 4.195% kept HA LYS+ 58 - HN SER 113 12.500% * 3.7040% (0.74 0.02 0.02) = 3.704% kept HA GLN 56 - HN SER 113 12.500% * 2.1585% (0.43 0.02 0.02) = 2.158% kept HB THR 42 - HN SER 113 12.500% * 0.8776% (0.18 0.02 0.02) = 0.878% HB2 SER 67 - HN SER 113 12.500% * 0.6842% (0.14 0.02 0.02) = 0.684% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 998 (7.78, 7.78, 115.55 ppm): 1 diagonal assignment: HN SER 45 - HN SER 45 (0.86) kept Peak 999 (3.88, 7.78, 115.55 ppm): 10 chemical-shift based assignments, quality = 0.871, support = 5.21, residual support = 22.2: O HB3 SER 45 - HN SER 45 10.000% * 91.6834% (0.89 10.0 5.60 24.11) = 91.683% kept HA LYS+ 33 - HN SER 45 10.000% * 4.8239% (0.70 1.0 1.35 0.63) = 4.824% kept HB THR 41 - HN SER 45 10.000% * 2.0720% (0.55 1.0 0.73 0.90) = 2.072% kept HA VAL 38 - HN SER 45 10.000% * 1.0242% (0.63 1.0 0.32 0.02) = 1.024% kept HA LEU 68 - HN SER 45 10.000% * 0.0917% (0.89 1.0 0.02 0.02) = 0.092% HB3 SER 67 - HN SER 45 10.000% * 0.0863% (0.84 1.0 0.02 0.02) = 0.086% HA1 GLY 108 - HN SER 45 10.000% * 0.0811% (0.79 1.0 0.02 0.02) = 0.081% HA VAL 39 - HN SER 45 10.000% * 0.0643% (0.63 1.0 0.02 0.02) = 0.064% QB SER 95 - HN SER 45 10.000% * 0.0567% (0.55 1.0 0.02 0.02) = 0.057% HB3 SER 27 - HN SER 45 10.000% * 0.0164% (0.16 1.0 0.02 0.02) = 0.016% Peak 1000 (4.52, 7.78, 115.55 ppm): 12 chemical-shift based assignments, quality = 0.682, support = 4.95, residual support = 23.1: O HA SER 45 - HN SER 45 8.333% * 95.6049% (0.70 10.0 5.16 24.11) = 95.605% kept HA THR 41 - HN SER 45 8.333% * 2.2239% (0.44 1.0 0.73 0.90) = 2.224% kept HA ASP- 93 - HN SER 45 8.333% * 1.0334% (0.55 1.0 0.27 0.02) = 1.033% kept HB THR 11 - HN SER 45 8.333% * 0.6472% (0.70 1.0 0.14 0.02) = 0.647% HA PRO 23 - HN SER 45 8.333% * 0.1226% (0.89 1.0 0.02 0.02) = 0.123% HA LYS+ 20 - HN SER 45 8.333% * 0.1002% (0.73 1.0 0.02 0.02) = 0.100% HA PHE 91 - HN SER 45 8.333% * 0.0908% (0.66 1.0 0.02 0.02) = 0.091% HA MET 96 - HN SER 45 8.333% * 0.0609% (0.44 1.0 0.02 0.02) = 0.061% HA TYR 100 - HN SER 45 8.333% * 0.0386% (0.28 1.0 0.02 0.02) = 0.039% HA THR 14 - HN SER 45 8.333% * 0.0386% (0.28 1.0 0.02 0.02) = 0.039% HA ASP- 90 - HN SER 45 8.333% * 0.0219% (0.16 1.0 0.02 0.02) = 0.022% HB THR 10 - HN SER 45 8.333% * 0.0169% (0.12 1.0 0.02 0.02) = 0.017% Peak 1001 (7.24, 7.78, 115.55 ppm): 3 chemical-shift based assignments, quality = 0.869, support = 9.58, residual support = 53.1: HN MET 46 - HN SER 45 33.333% * 98.7786% (0.88 9.70 53.74) = 98.779% kept HN ASP- 63 - HN SER 45 33.333% * 0.7113% (0.18 0.34 0.02) = 0.711% QD PHE 16 - HN SER 45 33.333% * 0.5101% (0.23 0.19 0.02) = 0.510% Peak 1002 (4.09, 7.78, 115.55 ppm): 6 chemical-shift based assignments, quality = 0.587, support = 4.98, residual support = 24.0: O HB2 SER 45 - HN SER 45 16.667% * 99.5277% (0.59 10.0 5.00 24.11) = 99.528% kept HA1 GLY 25 - HN SER 45 16.667% * 0.1420% (0.84 1.0 0.02 0.02) = 0.142% HA LYS+ 120 - HN SER 45 16.667% * 0.1285% (0.76 1.0 0.02 0.02) = 0.129% HA THR 106 - HN SER 45 16.667% * 0.1285% (0.76 1.0 0.02 0.02) = 0.129% HB THR 106 - HN SER 45 16.667% * 0.0525% (0.31 1.0 0.02 0.02) = 0.052% HA LYS+ 34 - HN SER 45 16.667% * 0.0208% (0.12 1.0 0.02 0.13) = 0.021% Peak 1003 (0.98, 7.78, 115.55 ppm): 4 chemical-shift based assignments, quality = 0.784, support = 5.6, residual support = 11.0: QG2 VAL 43 - HN SER 45 25.000% * 61.8417% (0.84 7.02 14.89) = 61.842% kept QG2 THR 41 - HN SER 45 25.000% * 27.4037% (0.86 3.04 0.90) = 27.404% kept QG1 VAL 43 - HN SER 45 25.000% * 10.7168% (0.25 4.04 14.89) = 10.717% kept QG1 VAL 38 - HN SER 45 25.000% * 0.0378% (0.18 0.02 0.02) = 0.038% Peak 1004 (3.71, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 5.86, residual support = 12.0: HA VAL 43 - HN SER 45 50.000% * 79.7589% (0.52 6.70 14.89) = 79.759% kept HA2 GLY 59 - HN SER 45 50.000% * 20.2411% (0.34 2.56 0.82) = 20.241% kept Peak 1005 (8.03, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.836, support = 8.77, residual support = 37.2: T HN ASP- 44 - HN SER 45 20.000% * 99.3562% (0.84 10.00 8.82 37.47) = 99.356% kept HN ALA 24 - HN SER 45 20.000% * 0.2971% (0.20 1.00 0.25 0.02) = 0.297% HN LYS+ 92 - HN SER 45 20.000% * 0.2812% (0.55 1.00 0.09 0.02) = 0.281% HN LYS+ 109 - HN SER 45 20.000% * 0.0442% (0.37 1.00 0.02 0.02) = 0.044% HN VAL 114 - HN SER 45 20.000% * 0.0213% (0.18 1.00 0.02 0.02) = 0.021% Peak 1006 (1.20, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.504, support = 2.04, residual support = 1.41: QG2 THR 42 - HN SER 45 20.000% * 55.9202% (0.48 3.04 2.22) = 55.920% kept HG13 ILE 48 - HN SER 45 20.000% * 24.2133% (0.66 0.95 0.25) = 24.213% kept QG LYS+ 118 - HN SER 45 20.000% * 7.2111% (0.44 0.42 0.02) = 7.211% kept QG2 THR 10 - HN SER 45 20.000% * 6.3976% (0.49 0.34 0.02) = 6.398% kept QG2 THR 85 - HN SER 45 20.000% * 6.2579% (0.20 0.80 1.65) = 6.258% kept Peak 1007 (2.58, 7.78, 115.55 ppm): 7 chemical-shift based assignments, quality = 0.348, support = 5.07, residual support = 28.0: HB3 ASP- 44 - HN SER 45 14.286% * 74.7294% (0.28 6.63 37.47) = 74.729% kept HB3 ASP- 93 - HN SER 45 14.286% * 12.2940% (0.55 0.56 0.02) = 12.294% kept HB3 HIS 80 - HN SER 45 14.286% * 9.2331% (0.48 0.48 0.02) = 9.233% kept QG MET 18 - HN SER 45 14.286% * 2.8239% (0.91 0.08 0.02) = 2.824% kept HB3 TYR 5 - HN SER 45 14.286% * 0.5579% (0.70 0.02 0.02) = 0.558% HB3 ASP- 75 - HN SER 45 14.286% * 0.2490% (0.31 0.02 0.02) = 0.249% HB3 ASP- 6 - HN SER 45 14.286% * 0.1126% (0.14 0.02 0.02) = 0.113% Peak 1008 (2.01, 7.78, 115.55 ppm): 15 chemical-shift based assignments, quality = 0.845, support = 3.49, residual support = 38.8: HG3 MET 46 - HN SER 45 6.667% * 72.0506% (0.91 4.65 53.74) = 72.051% kept HB3 LYS+ 34 - HN SER 45 6.667% * 9.7766% (0.89 0.64 0.13) = 9.777% kept HB2 GLU- 19 - HN SER 45 6.667% * 5.8825% (0.59 0.59 0.02) = 5.882% kept HG3 GLU- 60 - HN SER 45 6.667% * 3.9368% (0.88 0.26 0.02) = 3.937% kept QB MET 18 - HN SER 45 6.667% * 2.8032% (0.48 0.34 0.02) = 2.803% kept HG3 GLN 49 - HN SER 45 6.667% * 2.3744% (0.16 0.87 1.07) = 2.374% kept HB ILE 9 - HN SER 45 6.667% * 1.8872% (0.82 0.14 0.02) = 1.887% kept QG MET 102 - HN SER 45 6.667% * 0.2489% (0.73 0.02 0.02) = 0.249% QB LYS+ 99 - HN SER 45 6.667% * 0.2135% (0.63 0.02 0.02) = 0.214% HB ILE 79 - HN SER 45 6.667% * 0.2135% (0.63 0.02 0.02) = 0.214% HB VAL 114 - HN SER 45 6.667% * 0.1886% (0.55 0.02 0.02) = 0.189% HB3 MET 26 - HN SER 45 6.667% * 0.1636% (0.48 0.02 0.02) = 0.164% HB VAL 97 - HN SER 45 6.667% * 0.1167% (0.34 0.02 0.02) = 0.117% QG MET 96 - HN SER 45 6.667% * 0.0959% (0.28 0.02 0.02) = 0.096% HG2 PRO 17 - HN SER 45 6.667% * 0.0480% (0.14 0.02 0.02) = 0.048% Peak 1009 (5.10, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.692, support = 5.15, residual support = 52.9: HA MET 46 - HN SER 45 50.000% * 98.5037% (0.70 5.23 53.74) = 98.504% kept HA THR 11 - HN SER 45 50.000% * 1.4963% (0.41 0.14 0.02) = 1.496% kept Peak 1010 (8.90, 7.78, 115.55 ppm): 2 chemical-shift based assignments, quality = 0.804, support = 5.26, residual support = 14.5: HN VAL 43 - HN SER 45 50.000% * 97.2238% (0.82 5.40 14.89) = 97.224% kept HN LEU 7 - HN SER 45 50.000% * 2.7762% (0.31 0.41 0.02) = 2.776% kept Peak 1011 (4.40, 7.78, 115.55 ppm): 9 chemical-shift based assignments, quality = 0.691, support = 1.33, residual support = 1.59: HB THR 42 - HN SER 45 11.111% * 61.5640% (0.70 1.80 2.22) = 61.564% kept HA1 GLY 59 - HN SER 45 11.111% * 27.3683% (0.89 0.62 0.82) = 27.368% kept HA LYS+ 58 - HN SER 45 11.111% * 7.8122% (0.23 0.70 0.02) = 7.812% kept HA GLN 56 - HN SER 45 11.111% * 0.8879% (0.90 0.02 0.02) = 0.888% HA ASP- 70 - HN SER 45 11.111% * 0.6505% (0.66 0.02 0.02) = 0.650% HA SER 113 - HN SER 45 11.111% * 0.5433% (0.55 0.02 0.02) = 0.543% HA SER 103 - HN SER 45 11.111% * 0.4360% (0.44 0.02 0.02) = 0.436% HA TYR 107 - HN SER 45 11.111% * 0.4016% (0.41 0.02 0.02) = 0.402% HA ARG+ 110 - HN SER 45 11.111% * 0.3362% (0.34 0.02 0.02) = 0.336% Peak 1012 (4.78, 7.78, 115.55 ppm): 1 chemical-shift based assignment, quality = 0.281, support = 1.07, residual support = 1.07: HA GLN 49 - HN SER 45 100.000% *100.0000% (0.28 1.07 1.07) = 100.000% kept Peak 1013 (4.77, 8.23, 115.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1014 (4.36, 8.23, 115.00 ppm): 9 chemical-shift based assignments, quality = 0.386, support = 0.942, residual support = 0.716: O HA ARG+ 110 - HN THR 111 11.111% * 85.4032% (0.36 10.0 1.00 0.82) = 85.403% kept HA LYS+ 58 - HN THR 111 11.111% * 9.9443% (0.50 1.0 0.85 0.13) = 9.944% kept HB2 SER 67 - HN THR 111 11.111% * 2.8720% (0.86 1.0 0.14 0.02) = 2.872% kept HA LYS+ 69 - HN THR 111 11.111% * 0.7421% (0.22 1.0 0.14 0.02) = 0.742% HA VAL 4 - HN THR 111 11.111% * 0.3726% (0.80 1.0 0.02 0.02) = 0.373% HA ALA 65 - HN THR 111 11.111% * 0.3175% (0.68 1.0 0.02 0.02) = 0.318% HA ASN 29 - HN THR 111 11.111% * 0.1559% (0.33 1.0 0.02 0.02) = 0.156% HA LYS+ 66 - HN THR 111 11.111% * 0.1282% (0.27 1.0 0.02 0.02) = 0.128% HA ASP- 70 - HN THR 111 11.111% * 0.0641% (0.14 1.0 0.02 0.02) = 0.064% Peak 1015 (8.23, 8.23, 115.00 ppm): 1 diagonal assignment: HN THR 111 - HN THR 111 (0.89) kept Peak 1016 (1.57, 8.69, 114.78 ppm): 13 chemical-shift based assignments, quality = 0.342, support = 3.85, residual support = 13.3: QG2 THR 10 - HN SER 67 7.692% * 28.7967% (0.41 4.49 2.81) = 28.797% kept QD LYS+ 69 - HN SER 67 7.692% * 25.2487% (0.43 3.70 17.49) = 25.249% kept HB3 LYS+ 69 - HN SER 67 7.692% * 13.1168% (0.19 4.44 17.49) = 13.117% kept HB3 LYS+ 58 - HN SER 67 7.692% * 12.4068% (0.36 2.22 0.68) = 12.407% kept QD LYS+ 66 - HN SER 67 7.692% * 9.3525% (0.09 6.78 60.74) = 9.352% kept QD LYS+ 58 - HN SER 67 7.692% * 8.9949% (0.38 1.49 0.68) = 8.995% kept HB2 LEU 57 - HN SER 67 7.692% * 1.1059% (0.28 0.25 0.02) = 1.106% kept HG3 LYS+ 34 - HN SER 67 7.692% * 0.6426% (0.46 0.09 0.02) = 0.643% HG2 ARG+ 47 - HN SER 67 7.692% * 0.1144% (0.36 0.02 0.02) = 0.114% QB ARG+ 115 - HN SER 67 7.692% * 0.1019% (0.32 0.02 0.02) = 0.102% HD3 LYS+ 20 - HN SER 67 7.692% * 0.0438% (0.14 0.02 0.02) = 0.044% HG LEU 61 - HN SER 67 7.692% * 0.0438% (0.14 0.02 0.02) = 0.044% HB3 GLN 49 - HN SER 67 7.692% * 0.0312% (0.10 0.02 0.02) = 0.031% Peak 1017 (1.78, 8.69, 114.78 ppm): 9 chemical-shift based assignments, quality = 0.412, support = 5.54, residual support = 40.4: HB3 LYS+ 66 - HN SER 67 11.111% * 64.5037% (0.50 7.25 60.74) = 64.504% kept QG2 THR 10 - HN SER 67 11.111% * 10.2249% (0.13 4.49 2.81) = 10.225% kept HB3 LYS+ 58 - HN SER 67 11.111% * 9.4883% (0.24 2.22 0.68) = 9.488% kept QD1 LEU 71 - HN SER 67 11.111% * 5.9126% (0.14 2.39 14.60) = 5.913% kept QB GLU- 3 - HN SER 67 11.111% * 5.2778% (0.43 0.68 0.02) = 5.278% kept HD2 LYS+ 20 - HN SER 67 11.111% * 2.4118% (0.50 0.27 0.02) = 2.412% kept HB2 LEU 61 - HN SER 67 11.111% * 2.0967% (0.47 0.25 0.02) = 2.097% kept QB LYS+ 109 - HN SER 67 11.111% * 0.0445% (0.13 0.02 0.02) = 0.044% QB ARG+ 78 - HN SER 67 11.111% * 0.0397% (0.11 0.02 0.02) = 0.040% Peak 1018 (2.63, 8.69, 114.78 ppm): 8 chemical-shift based assignments, quality = 0.461, support = 2.66, residual support = 21.9: HB3 ASP- 70 - HN SER 67 12.500% * 90.8905% (0.50 2.87 23.98) = 90.890% kept QB ASN 29 - HN SER 67 12.500% * 6.9744% (0.14 0.78 1.00) = 6.974% kept HE2 LYS+ 32 - HN SER 67 12.500% * 0.6398% (0.50 0.02 0.02) = 0.640% QB MET 102 - HN SER 67 12.500% * 0.6384% (0.50 0.02 0.02) = 0.638% QB ASP- 105 - HN SER 67 12.500% * 0.3366% (0.26 0.02 0.02) = 0.337% QB ASP- 112 - HN SER 67 12.500% * 0.2182% (0.17 0.02 0.02) = 0.218% QE LYS+ 99 - HN SER 67 12.500% * 0.1595% (0.13 0.02 0.02) = 0.160% HB3 ASP- 6 - HN SER 67 12.500% * 0.1424% (0.11 0.02 0.02) = 0.142% Peak 1019 (3.88, 8.69, 114.78 ppm): 10 chemical-shift based assignments, quality = 0.478, support = 5.63, residual support = 21.4: O HB3 SER 67 - HN SER 67 10.000% * 75.6119% (0.47 10.0 5.53 19.74) = 75.612% kept HA LEU 68 - HN SER 67 10.000% * 23.9537% (0.50 1.0 6.05 27.19) = 23.954% kept HB3 SER 45 - HN SER 67 10.000% * 0.0792% (0.50 1.0 0.02 0.02) = 0.079% HA1 GLY 108 - HN SER 67 10.000% * 0.0717% (0.45 1.0 0.02 0.02) = 0.072% HA LYS+ 33 - HN SER 67 10.000% * 0.0580% (0.36 1.0 0.02 0.02) = 0.058% HA VAL 39 - HN SER 67 10.000% * 0.0580% (0.36 1.0 0.02 0.02) = 0.058% QB SER 95 - HN SER 67 10.000% * 0.0517% (0.32 1.0 0.02 0.02) = 0.052% HB THR 41 - HN SER 67 10.000% * 0.0517% (0.32 1.0 0.02 0.02) = 0.052% HA VAL 38 - HN SER 67 10.000% * 0.0517% (0.32 1.0 0.02 0.02) = 0.052% HB3 SER 27 - HN SER 67 10.000% * 0.0123% (0.08 1.0 0.02 0.02) = 0.012% Peak 1020 (4.34, 8.69, 114.78 ppm): 9 chemical-shift based assignments, quality = 0.421, support = 5.39, residual support = 38.4: O HA LYS+ 66 - HN SER 67 11.111% * 51.8378% (0.50 10.0 6.55 60.74) = 51.838% kept O HB2 SER 67 - HN SER 67 11.111% * 27.5165% (0.26 10.0 4.95 19.74) = 27.517% kept HA LYS+ 69 - HN SER 67 11.111% * 8.1696% (0.48 1.0 3.24 17.49) = 8.170% kept HA ALA 65 - HN SER 67 11.111% * 8.0695% (0.40 1.0 3.85 0.81) = 8.069% kept HA ASN 29 - HN SER 67 11.111% * 3.6793% (0.50 1.0 1.41 1.00) = 3.679% kept HA ASP- 75 - HN SER 67 11.111% * 0.6769% (0.30 1.0 0.43 0.25) = 0.677% HA SER 95 - HN SER 67 11.111% * 0.0215% (0.21 1.0 0.02 0.02) = 0.022% HA ASP- 55 - HN SER 67 11.111% * 0.0196% (0.19 1.0 0.02 0.02) = 0.020% HA VAL 4 - HN SER 67 11.111% * 0.0092% (0.09 1.0 0.02 0.02) = 0.009% Peak 1021 (5.30, 8.69, 114.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1022 (8.26, 8.69, 114.78 ppm): 6 chemical-shift based assignments, quality = 0.484, support = 7.6, residual support = 23.3: T HN ASP- 70 - HN SER 67 16.667% * 97.2622% (0.49 10.00 7.79 23.98) = 97.262% kept HN ASP- 52 - HN SER 67 16.667% * 2.5680% (0.22 1.00 1.15 0.02) = 2.568% kept HN ASP- 90 - HN SER 67 16.667% * 0.0829% (0.42 1.00 0.02 0.02) = 0.083% HN ASP- 55 - HN SER 67 16.667% * 0.0372% (0.19 1.00 0.02 0.02) = 0.037% HN SER 103 - HN SER 67 16.667% * 0.0276% (0.14 1.00 0.02 0.02) = 0.028% HN THR 111 - HN SER 67 16.667% * 0.0221% (0.11 1.00 0.02 0.02) = 0.022% Peak 1023 (8.68, 8.69, 114.78 ppm): 1 diagonal assignment: HN SER 67 - HN SER 67 (0.46) kept Peak 1024 (4.67, 8.69, 114.78 ppm): 7 chemical-shift based assignments, quality = 0.297, support = 5.21, residual support = 18.7: O HA SER 67 - HN SER 67 14.286% * 94.6526% (0.30 10.0 5.47 19.74) = 94.653% kept HA SER 27 - HN SER 67 14.286% * 2.3938% (0.34 1.0 0.45 0.02) = 2.394% kept HA ASP- 63 - HN SER 67 14.286% * 1.5289% (0.08 1.0 1.27 0.02) = 1.529% kept HA MET 18 - HN SER 67 14.286% * 0.6408% (0.46 1.0 0.09 0.02) = 0.641% HA ASN 88 - HN SER 67 14.286% * 0.6307% (0.11 1.0 0.36 0.02) = 0.631% HA LEU 61 - HN SER 67 14.286% * 0.0947% (0.30 1.0 0.02 0.02) = 0.095% HA ARG+ 47 - HN SER 67 14.286% * 0.0586% (0.19 1.0 0.02 0.02) = 0.059% Peak 1025 (7.38, 8.69, 114.78 ppm): 2 chemical-shift based assignments, quality = 0.496, support = 7.63, residual support = 60.1: HN LYS+ 66 - HN SER 67 50.000% * 98.9684% (0.50 7.70 60.74) = 98.968% kept QE PHE 16 - HN SER 67 50.000% * 1.0316% (0.08 0.52 0.14) = 1.032% kept Peak 1026 (1.41, 8.69, 114.78 ppm): 8 chemical-shift based assignments, quality = 0.465, support = 5.36, residual support = 37.9: HG2 LYS+ 66 - HN SER 67 12.500% * 30.8602% (0.45 6.71 60.74) = 30.860% kept HG3 LYS+ 66 - HN SER 67 12.500% * 30.3430% (0.46 6.41 60.74) = 30.343% kept QG2 THR 10 - HN SER 67 12.500% * 22.8997% (0.50 4.49 2.81) = 22.900% kept QB ALA 65 - HN SER 67 12.500% * 12.0532% (0.48 2.43 0.81) = 12.053% kept HG2 LYS+ 58 - HN SER 67 12.500% * 3.2217% (0.40 0.78 0.68) = 3.222% kept HB2 ARG+ 74 - HN SER 67 12.500% * 0.5336% (0.26 0.20 0.02) = 0.534% QB ALA 13 - HN SER 67 12.500% * 0.0705% (0.34 0.02 0.02) = 0.070% QG LYS+ 119 - HN SER 67 12.500% * 0.0180% (0.09 0.02 0.02) = 0.018% Peak 1027 (2.92, 8.69, 114.78 ppm): 13 chemical-shift based assignments, quality = 0.396, support = 2.45, residual support = 11.0: HB2 ASP- 70 - HN SER 67 7.692% * 45.1061% (0.45 4.05 23.98) = 45.106% kept HB3 PHE 16 - HN SER 67 7.692% * 13.7650% (0.48 1.15 0.14) = 13.765% kept HE3 LYS+ 58 - HN SER 67 7.692% * 12.4237% (0.28 1.77 0.68) = 12.424% kept HB2 ASP- 30 - HN SER 67 7.692% * 8.3050% (0.45 0.75 0.02) = 8.305% kept HB2 PHE 51 - HN SER 67 7.692% * 7.3119% (0.17 1.73 0.02) = 7.312% kept HB2 ASP- 63 - HN SER 67 7.692% * 5.1523% (0.45 0.46 0.02) = 5.152% kept HE2 LYS+ 33 - HN SER 67 7.692% * 2.1464% (0.28 0.31 0.02) = 2.146% kept HD3 LYS+ 33 - HN SER 67 7.692% * 1.9925% (0.28 0.28 0.02) = 1.992% kept HG2 MET 26 - HN SER 67 7.692% * 1.9708% (0.09 0.91 1.71) = 1.971% kept HD3 ARG+ 74 - HN SER 67 7.692% * 1.5883% (0.32 0.20 0.02) = 1.588% kept HB2 ASP- 54 - HN SER 67 7.692% * 0.0847% (0.17 0.02 0.02) = 0.085% HB3 TYR 107 - HN SER 67 7.692% * 0.0767% (0.15 0.02 0.02) = 0.077% HE3 LYS+ 33 - HN SER 67 7.692% * 0.0767% (0.15 0.02 0.02) = 0.077% Peak 1028 (8.53, 8.69, 114.78 ppm): 1 chemical-shift based assignment, quality = 0.497, support = 0.934, residual support = 1.28: HN TYR 22 - HN SER 67 100.000% *100.0000% (0.50 0.93 1.28) = 100.000% kept Peak 1029 (1.92, 8.69, 114.78 ppm): 6 chemical-shift based assignments, quality = 0.339, support = 5.98, residual support = 46.7: HB2 LYS+ 66 - HN SER 67 16.667% * 71.4573% (0.36 7.32 60.74) = 71.457% kept HB2 LEU 71 - HN SER 67 16.667% * 22.8482% (0.26 3.23 14.60) = 22.848% kept HB3 GLU- 19 - HN SER 67 16.667% * 3.2071% (0.42 0.29 0.02) = 3.207% kept HB3 LYS+ 33 - HN SER 67 16.667% * 1.9992% (0.24 0.31 0.02) = 1.999% kept HB3 GLN 56 - HN SER 67 16.667% * 0.2636% (0.49 0.02 0.02) = 0.264% QB GLU- 94 - HN SER 67 16.667% * 0.2246% (0.42 0.02 0.02) = 0.225% Peak 1030 (8.44, 8.69, 114.78 ppm): 5 chemical-shift based assignments, quality = 0.427, support = 7.39, residual support = 17.0: T HN LYS+ 69 - HN SER 67 20.000% * 97.3881% (0.43 10.00 7.58 17.49) = 97.388% kept HN GLU- 89 - HN SER 67 20.000% * 1.0417% (0.19 1.00 0.49 0.02) = 1.042% kept HN ALA 13 - HN SER 67 20.000% * 1.0322% (0.15 1.00 0.60 0.02) = 1.032% kept HN ASP- 15 - HN SER 67 20.000% * 0.5067% (0.47 1.00 0.10 0.02) = 0.507% HN SER 95 - HN SER 67 20.000% * 0.0312% (0.14 1.00 0.02 0.02) = 0.031% Peak 1031 (7.34, 7.96, 114.55 ppm): 5 chemical-shift based assignments, quality = 0.485, support = 3.8, residual support = 116.6: O HD22 ASN 12 - HD21 ASN 12 20.000% * 90.8293% (0.50 10.0 3.93 127.72) = 90.829% kept HN THR 14 - HD21 ASN 12 20.000% * 4.6050% (0.12 1.0 4.28 13.38) = 4.605% kept HN VAL 38 - HD21 ASN 12 20.000% * 4.3997% (0.58 1.0 0.84 0.32) = 4.400% kept QE PHE 16 - HD21 ASN 12 20.000% * 0.0871% (0.48 1.0 0.02 0.19) = 0.087% HN THR 41 - HD21 ASN 12 20.000% * 0.0790% (0.43 1.0 0.02 0.02) = 0.079% Peak 1032 (7.98, 7.96, 114.55 ppm): 1 diagonal assignment: HD21 ASN 12 - HD21 ASN 12 (0.54) kept Peak 1033 (3.09, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.31, support = 4.83, residual support = 123.8: O HB2 ASN 12 - HD21 ASN 12 25.000% * 96.8794% (0.31 10.0 4.97 127.72) = 96.879% kept HB2 PHE 91 - HD21 ASN 12 25.000% * 2.2928% (0.20 1.0 0.73 1.03) = 2.293% kept HD2 ARG+ 47 - HD21 ASN 12 25.000% * 0.7649% (0.18 1.0 0.27 0.02) = 0.765% HA VAL 73 - HD21 ASN 12 25.000% * 0.0628% (0.20 1.0 0.02 0.02) = 0.063% Peak 1035 (2.82, 7.96, 114.55 ppm): 1 chemical-shift based assignment, quality = 0.537, support = 5.01, residual support = 127.7: O HB3 ASN 12 - HD21 ASN 12 100.000% *100.0000% (0.54 10.0 5.01 127.72) = 100.000% kept Peak 1037 (0.66, 7.96, 114.55 ppm): 2 chemical-shift based assignments, quality = 0.593, support = 1.86, residual support = 3.26: QD1 LEU 31 - HD21 ASN 12 50.000% * 59.1731% (0.59 2.13 4.23) = 59.173% kept QD1 ILE 48 - HD21 ASN 12 50.000% * 40.8269% (0.59 1.47 1.86) = 40.827% kept Peak 1038 (7.95, 7.34, 114.66 ppm): 2 chemical-shift based assignments, quality = 0.266, support = 3.75, residual support = 120.9: O T HD21 ASN 12 - HD22 ASN 12 50.000% * 94.6695% (0.25 10.0 10.00 3.93 127.72) = 94.669% kept HN TRP 117 - HD22 ASN 12 50.000% * 5.3305% (0.50 1.0 1.00 0.57 0.71) = 5.331% kept Peak 1039 (3.08, 7.34, 114.66 ppm): 5 chemical-shift based assignments, quality = 0.461, support = 3.8, residual support = 124.9: O HB2 ASN 12 - HD22 ASN 12 20.000% * 97.7952% (0.46 10.0 3.88 127.72) = 97.795% kept HB2 PHE 91 - HD22 ASN 12 20.000% * 1.7455% (0.38 1.0 0.44 1.03) = 1.746% kept HE2 LYS+ 34 - HD22 ASN 12 20.000% * 0.3676% (0.19 1.0 0.18 0.02) = 0.368% HD2 ARG+ 47 - HD22 ASN 12 20.000% * 0.0749% (0.36 1.0 0.02 0.02) = 0.075% HB2 TYR 107 - HD22 ASN 12 20.000% * 0.0168% (0.08 1.0 0.02 0.02) = 0.017% Peak 1040 (0.68, 7.34, 114.66 ppm): 8 chemical-shift based assignments, quality = 0.24, support = 3.21, residual support = 8.81: QG1 VAL 82 - HD22 ASN 12 12.500% * 62.7990% (0.31 4.04 12.60) = 62.799% kept QD1 LEU 31 - HD22 ASN 12 12.500% * 16.6005% (0.14 2.33 4.23) = 16.601% kept QD1 ILE 48 - HD22 ASN 12 12.500% * 9.9008% (0.09 2.20 1.86) = 9.901% kept QD1 ILE 79 - HD22 ASN 12 12.500% * 5.0232% (0.10 0.99 0.11) = 5.023% kept QG2 VAL 4 - HD22 ASN 12 12.500% * 2.6551% (0.10 0.52 0.02) = 2.655% kept QG1 VAL 4 - HD22 ASN 12 12.500% * 1.9080% (0.08 0.48 0.02) = 1.908% kept QD1 LEU 57 - HD22 ASN 12 12.500% * 0.9991% (0.10 0.20 0.02) = 0.999% QG2 VAL 73 - HD22 ASN 12 12.500% * 0.1142% (0.12 0.02 0.02) = 0.114% Peak 1041 (2.82, 7.34, 114.66 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 3.93, residual support = 127.7: O HB3 ASN 12 - HD22 ASN 12 100.000% *100.0000% (0.50 10.0 3.93 127.72) = 100.000% kept Peak 1042 (7.34, 7.34, 114.66 ppm): 1 diagonal assignment: HD22 ASN 12 - HD22 ASN 12 (0.29) kept Peak 1043 (2.44, 7.34, 114.66 ppm): 3 chemical-shift based assignments, quality = 0.384, support = 2.83, residual support = 9.56: HB3 ASP- 83 - HD22 ASN 12 33.333% * 52.2324% (0.46 2.62 11.46) = 52.232% kept HG3 MET 26 - HD22 ASN 12 33.333% * 43.8109% (0.31 3.24 8.13) = 43.811% kept HB3 ASP- 90 - HD22 ASN 12 33.333% * 3.9567% (0.08 1.15 0.26) = 3.957% kept Peak 1044 (4.80, 7.34, 114.66 ppm): 1 chemical-shift based assignment, quality = 0.5, support = 0.75, residual support = 2.52: HA GLN 49 - HD22 ASN 12 100.000% *100.0000% (0.50 0.75 2.52) = 100.000% kept Peak 1045 (4.27, 7.34, 114.66 ppm): 8 chemical-shift based assignments, quality = 0.287, support = 1.2, residual support = 2.27: HA THR 111 - HD22 ASN 12 12.500% * 22.5807% (0.36 0.95 0.02) = 22.581% kept HB2 SER 27 - HD22 ASN 12 12.500% * 19.7365% (0.13 2.28 4.67) = 19.736% kept HA LEU 35 - HD22 ASN 12 12.500% * 19.1287% (0.52 0.55 0.37) = 19.129% kept HA LYS+ 109 - HD22 ASN 12 12.500% * 18.4804% (0.25 1.09 0.85) = 18.480% kept HA MET 26 - HD22 ASN 12 12.500% * 13.7355% (0.13 1.59 8.13) = 13.735% kept HA LEU 71 - HD22 ASN 12 12.500% * 5.4955% (0.31 0.26 0.02) = 5.496% kept HB THR 62 - HD22 ASN 12 12.500% * 0.6698% (0.50 0.02 0.02) = 0.670% HA GLU- 94 - HD22 ASN 12 12.500% * 0.1731% (0.13 0.02 0.02) = 0.173% Peak 1047 (0.85, 7.34, 114.66 ppm): 12 chemical-shift based assignments, quality = 0.448, support = 1.4, residual support = 1.8: QD1 LEU 68 - HD22 ASN 12 8.333% * 24.9140% (0.52 2.15 4.76) = 24.914% kept QD2 LEU 37 - HD22 ASN 12 8.333% * 16.4001% (0.51 1.43 2.21) = 16.400% kept QG1 VAL 84 - HD22 ASN 12 8.333% * 14.1164% (0.43 1.46 0.14) = 14.116% kept QG2 VAL 39 - HD22 ASN 12 8.333% * 12.4041% (0.40 1.40 1.64) = 12.404% kept QD1 ILE 9 - HD22 ASN 12 8.333% * 11.3187% (0.46 1.09 0.11) = 11.319% kept QD1 LEU 50 - HD22 ASN 12 8.333% * 8.5265% (0.42 0.92 0.11) = 8.527% kept QG2 VAL 84 - HD22 ASN 12 8.333% * 3.8266% (0.27 0.63 0.14) = 3.827% kept QG2 ILE 9 - HD22 ASN 12 8.333% * 3.3138% (0.42 0.36 0.11) = 3.314% kept QG2 ILE 79 - HD22 ASN 12 8.333% * 2.0613% (0.25 0.37 0.11) = 2.061% kept QD1 LEU 7 - HD22 ASN 12 8.333% * 1.6482% (0.29 0.25 0.02) = 1.648% kept HG LEU 71 - HD22 ASN 12 8.333% * 1.4298% (0.18 0.36 0.02) = 1.430% kept QG1 VAL 114 - HD22 ASN 12 8.333% * 0.0406% (0.09 0.02 0.02) = 0.041% Peak 1049 (3.91, 7.34, 114.66 ppm): 6 chemical-shift based assignments, quality = 0.444, support = 1.91, residual support = 2.42: HB3 SER 27 - HD22 ASN 12 16.667% * 45.8988% (0.49 2.77 4.67) = 45.899% kept HD3 PRO 23 - HD22 ASN 12 16.667% * 23.1441% (0.46 1.47 0.83) = 23.144% kept HA2 GLY 76 - HD22 ASN 12 16.667% * 14.5428% (0.48 0.90 0.38) = 14.543% kept HA VAL 38 - HD22 ASN 12 16.667% * 9.3116% (0.21 1.29 0.32) = 9.312% kept QA GLY 86 - HD22 ASN 12 16.667% * 6.9832% (0.31 0.66 0.02) = 6.983% kept HA LYS+ 33 - HD22 ASN 12 16.667% * 0.1195% (0.18 0.02 0.02) = 0.119% Peak 1050 (4.58, 8.10, 114.21 ppm): 3 chemical-shift based assignments, quality = 0.741, support = 2.69, residual support = 9.19: O HA ASP- 105 - HN THR 106 33.333% * 99.8747% (0.74 10.0 2.70 9.20) = 99.875% kept HA ASP- 112 - HN THR 106 33.333% * 0.0999% (0.74 1.0 0.02 0.02) = 0.100% HA TRP 117 - HN THR 106 33.333% * 0.0254% (0.19 1.0 0.02 0.02) = 0.025% Peak 1051 (8.10, 8.10, 114.21 ppm): 1 diagonal assignment: HN THR 106 - HN THR 106 (0.74) kept Peak 1052 (4.78, 8.10, 114.21 ppm): 1 chemical-shift based assignment, quality = 0.102, support = 0.108, residual support = 0.108: HA GLN 49 - HN THR 106 100.000% *100.0000% (0.10 0.11 0.11) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1053 (4.08, 8.10, 114.21 ppm): 6 chemical-shift based assignments, quality = 0.445, support = 2.25, residual support = 5.67: O HA THR 106 - HN THR 106 16.667% * 58.8637% (0.46 10.0 2.79 5.68) = 58.864% kept O HB THR 106 - HN THR 106 16.667% * 40.8720% (0.43 10.0 1.49 5.68) = 40.872% kept HA1 GLY 25 - HN THR 106 16.667% * 0.0970% (0.76 1.0 0.02 0.02) = 0.097% HB2 SER 45 - HN THR 106 16.667% * 0.0842% (0.66 1.0 0.02 0.02) = 0.084% HA LYS+ 120 - HN THR 106 16.667% * 0.0589% (0.46 1.0 0.02 0.02) = 0.059% HA1 GLY 40 - HN THR 106 16.667% * 0.0242% (0.19 1.0 0.02 0.02) = 0.024% Peak 1054 (1.01, 8.10, 114.21 ppm): 4 chemical-shift based assignments, quality = 0.717, support = 2.75, residual support = 5.58: QG2 THR 106 - HN THR 106 25.000% * 98.1560% (0.73 2.80 5.68) = 98.156% kept QG2 THR 62 - HN THR 106 25.000% * 0.7112% (0.74 0.02 0.02) = 0.711% QG1 VAL 38 - HN THR 106 25.000% * 0.6060% (0.63 0.02 0.02) = 0.606% QG1 VAL 43 - HN THR 106 25.000% * 0.5269% (0.55 0.02 0.02) = 0.527% Peak 1055 (2.65, 8.10, 114.21 ppm): 6 chemical-shift based assignments, quality = 0.711, support = 2.63, residual support = 8.71: QB ASP- 105 - HN THR 106 16.667% * 94.6822% (0.74 2.76 9.20) = 94.682% kept HB3 ASP- 70 - HN THR 106 16.667% * 3.6219% (0.26 0.30 0.02) = 3.622% kept QB ASP- 112 - HN THR 106 16.667% * 0.6933% (0.75 0.02 0.02) = 0.693% HB2 ASP- 75 - HN THR 106 16.667% * 0.4525% (0.49 0.02 0.02) = 0.452% HE2 LYS+ 32 - HN THR 106 16.667% * 0.2876% (0.31 0.02 0.02) = 0.288% QB MET 102 - HN THR 106 16.667% * 0.2625% (0.28 0.02 0.02) = 0.263% Peak 1058 (8.34, 8.10, 114.21 ppm): 11 chemical-shift based assignments, quality = 0.731, support = 2.23, residual support = 6.86: T HN ASP- 105 - HN THR 106 9.091% * 71.3467% (0.73 10.00 2.83 9.20) = 71.347% kept T HN GLU- 3 - HN THR 106 9.091% * 27.8964% (0.75 10.00 0.76 1.06) = 27.896% kept T HN GLN 56 - HN THR 106 9.091% * 0.3599% (0.37 10.00 0.02 0.02) = 0.360% HN ASN 88 - HN THR 106 9.091% * 0.0713% (0.73 1.00 0.02 0.02) = 0.071% HN ASP- 112 - HN THR 106 9.091% * 0.0699% (0.72 1.00 0.02 0.02) = 0.070% HN GLU- 101 - HN THR 106 9.091% * 0.0699% (0.72 1.00 0.02 0.02) = 0.070% HN ASP- 83 - HN THR 106 9.091% * 0.0699% (0.72 1.00 0.02 0.02) = 0.070% HN THR 11 - HN THR 106 9.091% * 0.0537% (0.55 1.00 0.02 0.02) = 0.054% HN LEU 28 - HN THR 106 9.091% * 0.0252% (0.26 1.00 0.02 0.02) = 0.025% HN VAL 39 - HN THR 106 9.091% * 0.0206% (0.21 1.00 0.02 0.02) = 0.021% HN ASP- 104 - HN THR 106 9.091% * 0.0165% (0.17 1.00 0.02 0.02) = 0.016% Peak 1061 (6.86, 6.87, 113.96 ppm): 1 diagonal assignment: HE22 GLN 56 - HE22 GLN 56 (0.98) kept Peak 1062 (2.09, 6.87, 113.96 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 3.99, residual support = 184.8: O HG3 GLN 56 - HE22 GLN 56 14.286% * 95.9930% (1.00 10.0 3.99 185.95) = 95.993% kept HB2 GLN 56 - HE22 GLN 56 14.286% * 3.4151% (0.15 1.0 4.61 185.95) = 3.415% kept HB2 LEU 28 - HE22 GLN 56 14.286% * 0.4825% (0.98 1.0 0.10 0.02) = 0.483% HB VAL 43 - HE22 GLN 56 14.286% * 0.0543% (0.57 1.0 0.02 0.02) = 0.054% HB2 LYS+ 34 - HE22 GLN 56 14.286% * 0.0214% (0.22 1.0 0.02 0.02) = 0.021% HB2 LEU 31 - HE22 GLN 56 14.286% * 0.0168% (0.18 1.0 0.02 0.02) = 0.017% HB VAL 38 - HE22 GLN 56 14.286% * 0.0168% (0.18 1.0 0.02 0.02) = 0.017% Peak 1063 (7.59, 6.87, 113.96 ppm): 3 chemical-shift based assignments, quality = 0.92, support = 3.35, residual support = 182.3: O T HE21 GLN 56 - HE22 GLN 56 33.333% * 98.0322% (0.92 10.0 10.00 3.41 185.95) = 98.032% kept HN ASP- 75 - HE22 GLN 56 33.333% * 1.9033% (0.80 1.0 1.00 0.45 1.30) = 1.903% kept HN TYR 77 - HE22 GLN 56 33.333% * 0.0644% (0.61 1.0 1.00 0.02 0.29) = 0.064% Peak 1065 (2.09, 7.59, 114.06 ppm): 7 chemical-shift based assignments, quality = 0.844, support = 5.08, residual support = 184.6: O HG3 GLN 56 - HE21 GLN 56 14.286% * 95.1594% (0.88 10.0 5.10 185.95) = 95.159% kept HB2 GLN 56 - HE21 GLN 56 14.286% * 4.1023% (0.14 1.0 5.59 185.95) = 4.102% kept HB2 LEU 28 - HE21 GLN 56 14.286% * 0.4783% (0.86 1.0 0.10 0.02) = 0.478% HB VAL 43 - HE21 GLN 56 14.286% * 0.2054% (0.50 1.0 0.08 0.02) = 0.205% HB2 LYS+ 34 - HE21 GLN 56 14.286% * 0.0212% (0.20 1.0 0.02 0.02) = 0.021% HB2 LEU 31 - HE21 GLN 56 14.286% * 0.0167% (0.15 1.0 0.02 0.02) = 0.017% HB VAL 38 - HE21 GLN 56 14.286% * 0.0167% (0.15 1.0 0.02 0.02) = 0.017% Peak 1066 (6.86, 7.59, 114.06 ppm): 2 chemical-shift based assignments, quality = 0.844, support = 3.38, residual support = 184.5: O HE22 GLN 56 - HE21 GLN 56 50.000% * 99.1944% (0.85 10.0 3.41 185.95) = 99.194% kept QE TYR 77 - HE21 GLN 56 50.000% * 0.8056% (0.33 1.0 0.42 0.29) = 0.806% Peak 1067 (2.31, 7.59, 114.06 ppm): 1 chemical-shift based assignment, quality = 0.873, support = 5.64, residual support = 185.9: O HG2 GLN 56 - HE21 GLN 56 100.000% *100.0000% (0.87 10.0 5.64 185.95) = 100.000% kept Peak 1068 (7.59, 7.59, 114.06 ppm): 1 diagonal assignment: HE21 GLN 56 - HE21 GLN 56 (0.83) kept Peak 1069 (1.93, 7.59, 114.06 ppm): 7 chemical-shift based assignments, quality = 0.722, support = 4.89, residual support = 168.6: HB3 GLN 56 - HE21 GLN 56 14.286% * 90.6030% (0.74 5.36 185.95) = 90.603% kept HB2 LEU 71 - HE21 GLN 56 14.286% * 5.6270% (0.67 0.36 0.85) = 5.627% kept HB3 LYS+ 33 - HE21 GLN 56 14.286% * 1.7651% (0.24 0.31 0.02) = 1.765% kept HB3 GLU- 19 - HE21 GLN 56 14.286% * 1.5002% (0.86 0.08 2.38) = 1.500% kept QB GLU- 94 - HE21 GLN 56 14.286% * 0.2454% (0.53 0.02 2.98) = 0.245% HB2 LYS+ 66 - HE21 GLN 56 14.286% * 0.1969% (0.43 0.02 0.02) = 0.197% HB2 MET 46 - HE21 GLN 56 14.286% * 0.0624% (0.14 0.02 0.02) = 0.062% Peak 1070 (4.40, 7.59, 114.06 ppm): 9 chemical-shift based assignments, quality = 0.824, support = 4.7, residual support = 140.2: HA GLN 56 - HE21 GLN 56 11.111% * 75.1485% (0.86 5.89 185.95) = 75.148% kept HA1 GLY 59 - HE21 GLN 56 11.111% * 16.7526% (0.85 1.33 1.70) = 16.753% kept HA LYS+ 58 - HE21 GLN 56 11.111% * 4.0392% (0.24 1.12 3.35) = 4.039% kept HA ASP- 70 - HE21 GLN 56 11.111% * 3.3922% (0.67 0.34 0.02) = 3.392% kept HB THR 42 - HE21 GLN 56 11.111% * 0.1891% (0.64 0.02 0.02) = 0.189% HA SER 113 - HE21 GLN 56 11.111% * 0.1474% (0.50 0.02 0.02) = 0.147% HA SER 103 - HE21 GLN 56 11.111% * 0.1168% (0.40 0.02 0.02) = 0.117% HA ARG+ 110 - HE21 GLN 56 11.111% * 0.1071% (0.36 0.02 0.02) = 0.107% HA TYR 107 - HE21 GLN 56 11.111% * 0.1071% (0.36 0.02 0.02) = 0.107% Peak 1071 (2.91, 7.59, 114.06 ppm): 8 chemical-shift based assignments, quality = 0.809, support = 1.48, residual support = 3.74: HD3 ARG+ 74 - HE21 GLN 56 12.500% * 65.0642% (0.85 2.01 5.47) = 65.064% kept HB2 ASP- 54 - HE21 GLN 56 12.500% * 19.1895% (0.85 0.59 0.92) = 19.189% kept HB2 ASP- 70 - HE21 GLN 56 12.500% * 12.1747% (0.67 0.48 0.02) = 12.175% kept HB3 PHE 16 - HE21 GLN 56 12.500% * 1.7637% (0.57 0.08 0.02) = 1.764% kept HE3 LYS+ 33 - HE21 GLN 56 12.500% * 0.6341% (0.83 0.02 0.02) = 0.634% HB2 ASP- 30 - HE21 GLN 56 12.500% * 0.5123% (0.67 0.02 0.02) = 0.512% HB2 ASP- 63 - HE21 GLN 56 12.500% * 0.5123% (0.67 0.02 0.02) = 0.512% HB3 TYR 100 - HE21 GLN 56 12.500% * 0.1492% (0.20 0.02 0.02) = 0.149% Peak 1072 (2.46, 7.59, 114.06 ppm): 4 chemical-shift based assignments, quality = 0.622, support = 0.272, residual support = 0.687: HB3 ASP- 54 - HE21 GLN 56 25.000% * 51.3612% (0.74 0.26 0.92) = 51.361% kept HB3 ASP- 83 - HE21 GLN 56 25.000% * 41.2878% (0.46 0.33 0.52) = 41.288% kept HB3 ASP- 90 - HE21 GLN 56 25.000% * 4.4791% (0.83 0.02 0.02) = 4.479% kept QB ASP- 15 - HE21 GLN 56 25.000% * 2.8719% (0.53 0.02 0.02) = 2.872% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1075 (8.82, 8.83, 113.53 ppm): 1 diagonal assignment: HN THR 62 - HN THR 62 (0.77) kept Peak 1076 (7.27, 8.83, 113.53 ppm): 5 chemical-shift based assignments, quality = 0.855, support = 4.53, residual support = 17.5: HN ASP- 63 - HN THR 62 20.000% * 98.8169% (0.87 4.58 17.75) = 98.817% kept QD PHE 16 - HN THR 62 20.000% * 0.4393% (0.88 0.02 0.02) = 0.439% QE PHE 91 - HN THR 62 20.000% * 0.3819% (0.77 0.02 0.02) = 0.382% HN MET 46 - HN THR 62 20.000% * 0.1810% (0.36 0.02 0.02) = 0.181% HE1 HIS 80 - HN THR 62 20.000% * 0.1810% (0.36 0.02 0.02) = 0.181% Peak 1077 (1.03, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.384, support = 3.85, residual support = 15.2: QG2 THR 62 - HN THR 62 16.667% * 61.3533% (0.46 4.59 22.77) = 61.353% kept QD2 LEU 71 - HN THR 62 16.667% * 26.7949% (0.27 3.42 4.63) = 26.795% kept HB3 LEU 50 - HN THR 62 16.667% * 7.0776% (0.27 0.90 0.13) = 7.078% kept QG2 THR 10 - HN THR 62 16.667% * 4.5546% (0.14 1.11 0.39) = 4.555% kept QG2 THR 106 - HN THR 62 16.667% * 0.1412% (0.25 0.02 0.02) = 0.141% QG1 VAL 38 - HN THR 62 16.667% * 0.0784% (0.14 0.02 0.61) = 0.078% Peak 1078 (4.66, 8.83, 113.53 ppm): 7 chemical-shift based assignments, quality = 0.83, support = 5.39, residual support = 29.9: O HA LEU 61 - HN THR 62 14.286% * 99.4044% (0.84 10.0 5.42 30.10) = 99.404% kept HA ARG+ 47 - HN THR 62 14.286% * 0.3387% (0.67 1.0 0.08 0.02) = 0.339% HA SER 67 - HN THR 62 14.286% * 0.0994% (0.84 1.0 0.02 0.02) = 0.099% HA MET 18 - HN THR 62 14.286% * 0.0595% (0.50 1.0 0.02 0.93) = 0.059% HA PRO 17 - HN THR 62 14.286% * 0.0394% (0.33 1.0 0.02 0.46) = 0.039% HA SER 27 - HN THR 62 14.286% * 0.0324% (0.27 1.0 0.02 0.02) = 0.032% HA ASP- 15 - HN THR 62 14.286% * 0.0262% (0.22 1.0 0.02 0.02) = 0.026% Peak 1079 (0.81, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.719, support = 4.64, residual support = 22.1: QD2 LEU 61 - HN THR 62 16.667% * 66.1419% (0.88 5.41 30.10) = 66.142% kept QD2 LEU 28 - HN THR 62 16.667% * 21.2464% (0.43 3.57 7.82) = 21.246% kept HG LEU 71 - HN THR 62 16.667% * 12.3819% (0.36 2.46 4.63) = 12.382% kept QD2 LEU 7 - HN THR 62 16.667% * 0.1007% (0.36 0.02 0.02) = 0.101% QG2 ILE 79 - HN THR 62 16.667% * 0.0681% (0.25 0.02 0.02) = 0.068% QG2 VAL 84 - HN THR 62 16.667% * 0.0611% (0.22 0.02 0.02) = 0.061% Peak 1080 (1.24, 8.83, 113.53 ppm): 5 chemical-shift based assignments, quality = 0.793, support = 5.08, residual support = 25.2: HB3 LEU 61 - HN THR 62 20.000% * 83.6687% (0.85 5.89 30.10) = 83.669% kept QG2 THR 10 - HN THR 62 20.000% * 10.6839% (0.58 1.11 0.39) = 10.684% kept HG LEU 50 - HN THR 62 20.000% * 4.1209% (0.30 0.82 0.13) = 4.121% kept HG LEU 31 - HN THR 62 20.000% * 1.3598% (0.46 0.18 0.02) = 1.360% kept QG2 THR 85 - HN THR 62 20.000% * 0.1666% (0.50 0.02 0.02) = 0.167% Peak 1081 (0.52, 8.83, 113.53 ppm): 1 chemical-shift based assignment, quality = 0.815, support = 4.48, residual support = 7.82: QD1 LEU 28 - HN THR 62 100.000% *100.0000% (0.81 4.48 7.82) = 100.000% kept Peak 1082 (4.49, 8.83, 113.53 ppm): 8 chemical-shift based assignments, quality = 0.879, support = 5.29, residual support = 22.7: O HA THR 62 - HN THR 62 12.500% * 99.5319% (0.88 10.0 5.32 22.77) = 99.532% kept HA ASP- 90 - HN THR 62 12.500% * 0.0961% (0.85 1.0 0.02 0.02) = 0.096% HA ALA 13 - HN THR 62 12.500% * 0.0863% (0.77 1.0 0.02 0.02) = 0.086% HA THR 14 - HN THR 62 12.500% * 0.0831% (0.74 1.0 0.02 0.02) = 0.083% HA MET 96 - HN THR 62 12.500% * 0.0644% (0.57 1.0 0.02 0.02) = 0.064% HA ASP- 93 - HN THR 62 12.500% * 0.0524% (0.46 1.0 0.02 0.02) = 0.052% HA ASP- 44 - HN THR 62 12.500% * 0.0484% (0.43 1.0 0.02 0.02) = 0.048% HB THR 11 - HN THR 62 12.500% * 0.0374% (0.33 1.0 0.02 0.02) = 0.037% Peak 1083 (4.28, 8.83, 113.53 ppm): 6 chemical-shift based assignments, quality = 0.831, support = 4.47, residual support = 21.8: O HB THR 62 - HN THR 62 16.667% * 95.5967% (0.85 10.0 4.65 22.77) = 95.597% kept HA LEU 71 - HN THR 62 16.667% * 1.7168% (0.27 1.0 1.12 4.63) = 1.717% kept HA LEU 35 - HN THR 62 16.667% * 1.6242% (0.77 1.0 0.38 0.02) = 1.624% kept HB2 SER 27 - HN THR 62 16.667% * 0.8892% (0.46 1.0 0.34 0.02) = 0.889% HA THR 111 - HN THR 62 16.667% * 0.0937% (0.84 1.0 0.02 0.02) = 0.094% HA LYS+ 109 - HN THR 62 16.667% * 0.0793% (0.71 1.0 0.02 0.02) = 0.079% Peak 1084 (2.50, 8.83, 113.53 ppm): 4 chemical-shift based assignments, quality = 0.863, support = 2.8, residual support = 15.9: HB3 ASP- 63 - HN THR 62 25.000% * 89.7286% (0.88 3.08 17.75) = 89.729% kept HB3 ASP- 30 - HN THR 62 25.000% * 7.9490% (0.87 0.28 0.02) = 7.949% kept QB ASP- 15 - HN THR 62 25.000% * 2.1035% (0.20 0.32 0.02) = 2.104% kept QB MET 96 - HN THR 62 25.000% * 0.2189% (0.33 0.02 0.02) = 0.219% Peak 1085 (1.79, 8.83, 113.53 ppm): 7 chemical-shift based assignments, quality = 0.53, support = 4.6, residual support = 23.2: HB2 LEU 61 - HN THR 62 14.286% * 76.9249% (0.57 5.75 30.10) = 76.925% kept HB3 LYS+ 58 - HN THR 62 14.286% * 7.7257% (0.38 0.87 0.02) = 7.726% kept HD2 LYS+ 20 - HN THR 62 14.286% * 6.2821% (0.74 0.36 0.11) = 6.282% kept QG2 THR 10 - HN THR 62 14.286% * 5.4575% (0.21 1.11 0.39) = 5.458% kept HB3 MET 46 - HN THR 62 14.286% * 2.8388% (0.14 0.89 0.02) = 2.839% kept QB GLU- 3 - HN THR 62 14.286% * 0.4125% (0.88 0.02 0.02) = 0.412% HB3 LYS+ 66 - HN THR 62 14.286% * 0.3586% (0.77 0.02 0.02) = 0.359% Peak 1086 (4.77, 8.83, 113.53 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1089 (2.91, 8.83, 113.53 ppm): 10 chemical-shift based assignments, quality = 0.772, support = 2.39, residual support = 12.5: HB2 ASP- 63 - HN THR 62 10.000% * 70.6794% (0.79 3.20 17.75) = 70.679% kept HB2 ASP- 70 - HN THR 62 10.000% * 12.2472% (0.79 0.56 0.02) = 12.247% kept HB3 PHE 16 - HN THR 62 10.000% * 9.4276% (0.71 0.48 0.02) = 9.428% kept HB2 ASP- 30 - HN THR 62 10.000% * 6.1166% (0.79 0.28 0.02) = 6.117% kept HD3 ARG+ 74 - HN THR 62 10.000% * 0.4919% (0.88 0.02 0.02) = 0.492% HB2 ASP- 54 - HN THR 62 10.000% * 0.4267% (0.77 0.02 0.02) = 0.427% HE3 LYS+ 33 - HN THR 62 10.000% * 0.4109% (0.74 0.02 0.02) = 0.411% HD3 LYS+ 33 - HN THR 62 10.000% * 0.0666% (0.12 0.02 0.02) = 0.067% HE2 LYS+ 33 - HN THR 62 10.000% * 0.0666% (0.12 0.02 0.02) = 0.067% HE3 LYS+ 58 - HN THR 62 10.000% * 0.0666% (0.12 0.02 0.02) = 0.067% Peak 1090 (3.88, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.663, support = 3.75, residual support = 12.5: O HB THR 41 - HN THR 41 11.111% * 69.2951% (0.66 10.0 3.30 11.84) = 69.295% kept HA VAL 39 - HN THR 41 11.111% * 22.0582% (0.73 1.0 5.77 18.71) = 22.058% kept HA VAL 38 - HN THR 41 11.111% * 7.1460% (0.52 1.0 2.65 1.71) = 7.146% kept HA LYS+ 33 - HN THR 41 11.111% * 1.0567% (0.59 1.0 0.34 0.02) = 1.057% kept HA LEU 68 - HN THR 41 11.111% * 0.0954% (0.91 1.0 0.02 0.02) = 0.095% HB3 SER 45 - HN THR 41 11.111% * 0.0954% (0.91 1.0 0.02 0.90) = 0.095% HB3 SER 67 - HN THR 41 11.111% * 0.0935% (0.89 1.0 0.02 0.02) = 0.094% HA1 GLY 108 - HN THR 41 11.111% * 0.0903% (0.86 1.0 0.02 0.02) = 0.090% QB SER 95 - HN THR 41 11.111% * 0.0693% (0.66 1.0 0.02 0.02) = 0.069% Peak 1091 (0.96, 7.33, 113.21 ppm): 4 chemical-shift based assignments, quality = 0.52, support = 2.47, residual support = 5.24: QG2 VAL 43 - HN THR 41 25.000% * 38.8774% (0.70 1.88 1.77) = 38.877% kept QG2 THR 41 - HN THR 41 25.000% * 38.2931% (0.31 4.15 11.84) = 38.293% kept HG3 ARG+ 74 - HN THR 41 25.000% * 11.9521% (0.55 0.73 0.12) = 11.952% kept HG LEU 57 - HN THR 41 25.000% * 10.8775% (0.59 0.62 0.10) = 10.877% kept Peak 1092 (1.88, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.81, support = 4.65, residual support = 15.0: HB VAL 39 - HN THR 41 9.091% * 79.9728% (0.82 5.67 18.71) = 79.973% kept QB GLU- 98 - HN THR 41 9.091% * 10.7987% (0.89 0.70 0.02) = 10.799% kept QB GLU- 89 - HN THR 41 9.091% * 7.0294% (0.76 0.54 0.02) = 7.029% kept HB2 LYS+ 58 - HN THR 41 9.091% * 1.0457% (0.63 0.10 0.02) = 1.046% kept HB2 LYS+ 69 - HN THR 41 9.091% * 0.2974% (0.86 0.02 0.02) = 0.297% QB GLU- 60 - HN THR 41 9.091% * 0.2902% (0.84 0.02 0.02) = 0.290% QB GLU- 101 - HN THR 41 9.091% * 0.2159% (0.63 0.02 0.02) = 0.216% HG3 PRO 17 - HN THR 41 9.091% * 0.1072% (0.31 0.02 0.02) = 0.107% QB LYS+ 32 - HN THR 41 9.091% * 0.0970% (0.28 0.02 0.37) = 0.097% HB VAL 82 - HN THR 41 9.091% * 0.0970% (0.28 0.02 0.02) = 0.097% HB3 LYS+ 33 - HN THR 41 9.091% * 0.0485% (0.14 0.02 0.02) = 0.049% Peak 1093 (7.33, 7.33, 113.21 ppm): 1 diagonal assignment: HN THR 41 - HN THR 41 (0.89) kept Peak 1094 (4.53, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.54, support = 3.46, residual support = 11.2: O HA THR 41 - HN THR 41 9.091% * 94.4578% (0.55 10.0 3.63 11.84) = 94.458% kept HA THR 14 - HN THR 41 9.091% * 1.8737% (0.20 1.0 1.08 0.17) = 1.874% kept HB THR 11 - HN THR 41 9.091% * 1.6077% (0.59 1.0 0.32 0.02) = 1.608% kept HA MET 96 - HN THR 41 9.091% * 1.3296% (0.34 1.0 0.45 0.02) = 1.330% kept HA PRO 23 - HN THR 41 9.091% * 0.1557% (0.91 1.0 0.02 0.02) = 0.156% HA LYS+ 20 - HN THR 41 9.091% * 0.1397% (0.82 1.0 0.02 0.02) = 0.140% HA SER 45 - HN THR 41 9.091% * 0.1351% (0.79 1.0 0.02 0.90) = 0.135% HA PHE 91 - HN THR 41 9.091% * 0.1301% (0.76 1.0 0.02 0.02) = 0.130% HA ASP- 93 - HN THR 41 9.091% * 0.0758% (0.44 1.0 0.02 0.02) = 0.076% HA TYR 100 - HN THR 41 9.091% * 0.0640% (0.37 1.0 0.02 0.02) = 0.064% HB THR 10 - HN THR 41 9.091% * 0.0308% (0.18 1.0 0.02 0.02) = 0.031% Peak 1095 (7.88, 7.33, 113.21 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 6.43, residual support = 29.1: T HN GLY 40 - HN THR 41 33.333% * 99.8733% (0.88 10.00 6.44 29.12) = 99.873% kept HN LYS+ 118 - HN THR 41 33.333% * 0.0979% (0.86 1.00 0.02 0.02) = 0.098% HN VAL 97 - HN THR 41 33.333% * 0.0288% (0.25 1.00 0.02 0.02) = 0.029% Peak 1096 (3.74, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 4.93, residual support = 29.1: O HA2 GLY 40 - HN THR 41 50.000% * 99.9743% (0.79 10.0 4.93 29.12) = 99.974% kept HA2 GLY 53 - HN THR 41 50.000% * 0.0257% (0.20 1.0 0.02 0.02) = 0.026% Peak 1097 (4.06, 7.33, 113.21 ppm): 5 chemical-shift based assignments, quality = 0.83, support = 5.09, residual support = 28.0: O HA1 GLY 40 - HN THR 41 20.000% * 96.2506% (0.84 10.0 5.27 29.12) = 96.251% kept HA1 GLY 25 - HN THR 41 20.000% * 1.6959% (0.41 1.0 0.73 0.02) = 1.696% kept HB THR 106 - HN THR 41 20.000% * 1.5091% (0.89 1.0 0.30 0.02) = 1.509% kept HB2 SER 45 - HN THR 41 20.000% * 0.4977% (0.70 1.0 0.12 0.90) = 0.498% HD2 PRO 23 - HN THR 41 20.000% * 0.0467% (0.41 1.0 0.02 0.02) = 0.047% Peak 1098 (0.85, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.809, support = 4.35, residual support = 13.3: QG2 VAL 39 - HN THR 41 9.091% * 49.4686% (0.88 5.89 18.71) = 49.469% kept QD2 LEU 37 - HN THR 41 9.091% * 31.0253% (0.76 4.27 12.84) = 31.025% kept HG LEU 71 - HN THR 41 9.091% * 5.4128% (0.55 1.03 0.52) = 5.413% kept QD1 LEU 50 - HN THR 41 9.091% * 3.3816% (0.48 0.74 0.02) = 3.382% kept QD1 LEU 68 - HN THR 41 9.091% * 3.1114% (0.82 0.40 0.02) = 3.111% kept QG1 VAL 84 - HN THR 41 9.091% * 2.7450% (0.90 0.32 0.87) = 2.745% kept QD1 ILE 9 - HN THR 41 9.091% * 2.2863% (0.91 0.26 0.02) = 2.286% kept QG2 ILE 9 - HN THR 41 9.091% * 2.2428% (0.89 0.26 0.02) = 2.243% kept QG2 VAL 84 - HN THR 41 9.091% * 0.1394% (0.73 0.02 0.87) = 0.139% QG2 ILE 79 - HN THR 41 9.091% * 0.1331% (0.70 0.02 0.02) = 0.133% QD1 LEU 7 - HN THR 41 9.091% * 0.0537% (0.28 0.02 0.02) = 0.054% Peak 1099 (8.31, 7.33, 113.21 ppm): 9 chemical-shift based assignments, quality = 0.827, support = 5.25, residual support = 17.9: T HN VAL 39 - HN THR 41 11.111% * 95.7976% (0.84 10.00 5.45 18.71) = 95.798% kept HN GLN 56 - HN THR 41 11.111% * 3.1744% (0.66 1.00 0.84 0.02) = 3.174% kept HN ASP- 55 - HN THR 41 11.111% * 0.5276% (0.12 1.00 0.75 0.02) = 0.528% T HN ASP- 83 - HN THR 41 11.111% * 0.2588% (0.23 10.00 0.02 0.02) = 0.259% HN LEU 28 - HN THR 41 11.111% * 0.0900% (0.79 1.00 0.02 0.02) = 0.090% HN MET 102 - HN THR 41 11.111% * 0.0793% (0.70 1.00 0.02 0.02) = 0.079% HN ASP- 112 - HN THR 41 11.111% * 0.0259% (0.23 1.00 0.02 0.02) = 0.026% HN GLU- 101 - HN THR 41 11.111% * 0.0259% (0.23 1.00 0.02 0.02) = 0.026% HN SER 103 - HN THR 41 11.111% * 0.0205% (0.18 1.00 0.02 0.02) = 0.021% Peak 1100 (1.75, 7.33, 113.21 ppm): 11 chemical-shift based assignments, quality = 0.827, support = 3.97, residual support = 8.67: HB2 LEU 37 - HN THR 41 9.091% * 58.0821% (0.89 5.66 12.84) = 58.082% kept HD2 LYS+ 34 - HN THR 41 9.091% * 16.5820% (0.90 1.60 1.25) = 16.582% kept HB3 LEU 71 - HN THR 41 9.091% * 11.3957% (0.89 1.11 0.52) = 11.396% kept HG LEU 37 - HN THR 41 9.091% * 7.1072% (0.18 3.43 12.84) = 7.107% kept QD1 LEU 71 - HN THR 41 9.091% * 6.1974% (0.70 0.77 0.52) = 6.197% kept QB ARG+ 78 - HN THR 41 9.091% * 0.1749% (0.76 0.02 0.02) = 0.175% QB LYS+ 109 - HN THR 41 9.091% * 0.1677% (0.73 0.02 0.02) = 0.168% HB3 LYS+ 58 - HN THR 41 9.091% * 0.1428% (0.62 0.02 0.02) = 0.143% QG2 THR 10 - HN THR 41 9.091% * 0.0696% (0.30 0.02 0.02) = 0.070% HD2 LYS+ 33 - HN THR 41 9.091% * 0.0522% (0.23 0.02 0.02) = 0.052% HB2 LEU 61 - HN THR 41 9.091% * 0.0283% (0.12 0.02 0.02) = 0.028% Peak 1102 (7.73, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.655, support = 3.57, residual support = 11.3: T HN THR 42 - HN THR 41 50.000% * 85.0471% (0.63 10.00 3.72 13.09) = 85.047% kept HN LYS+ 34 - HN THR 41 50.000% * 14.9529% (0.82 1.00 2.69 1.25) = 14.953% kept Peak 1103 (2.18, 7.33, 113.21 ppm): 12 chemical-shift based assignments, quality = 0.697, support = 5.34, residual support = 24.6: HB2 GLU- 36 - HN THR 41 8.333% * 60.4070% (0.82 6.53 32.38) = 60.407% kept HG3 GLU- 36 - HN THR 41 8.333% * 15.6073% (0.18 7.64 32.38) = 15.607% kept HB2 MET 26 - HN THR 41 8.333% * 7.9816% (0.70 1.01 0.17) = 7.982% kept QG GLU- 98 - HN THR 41 8.333% * 7.9562% (0.89 0.79 0.02) = 7.956% kept QG GLU- 89 - HN THR 41 8.333% * 6.9115% (0.70 0.88 0.02) = 6.912% kept QG GLU- 101 - HN THR 41 8.333% * 0.1952% (0.86 0.02 0.02) = 0.195% HB2 LEU 68 - HN THR 41 8.333% * 0.1790% (0.79 0.02 0.02) = 0.179% HG3 GLU- 19 - HN THR 41 8.333% * 0.1790% (0.79 0.02 0.02) = 0.179% HG LEU 68 - HN THR 41 8.333% * 0.1577% (0.70 0.02 0.02) = 0.158% HG3 GLU- 3 - HN THR 41 8.333% * 0.1418% (0.63 0.02 0.02) = 0.142% HG2 GLU- 3 - HN THR 41 8.333% * 0.1418% (0.63 0.02 0.02) = 0.142% HB ILE 48 - HN THR 41 8.333% * 0.1418% (0.63 0.02 0.02) = 0.142% Peak 1105 (2.77, 7.62, 112.95 ppm): 4 chemical-shift based assignments, quality = 0.811, support = 2.82, residual support = 30.4: O QB ASN 88 - HD21 ASN 88 25.000% * 95.7184% (0.81 10.0 2.92 31.79) = 95.718% kept HG2 GLU- 36 - HD21 ASN 88 25.000% * 2.6239% (0.67 1.0 0.66 0.02) = 2.624% kept HB2 ASP- 6 - HD21 ASN 88 25.000% * 1.6417% (0.79 1.0 0.35 0.02) = 1.642% kept HB2 TYR 5 - HD21 ASN 88 25.000% * 0.0160% (0.14 1.0 0.02 0.02) = 0.016% Peak 1106 (0.85, 7.62, 112.95 ppm): 11 chemical-shift based assignments, quality = 0.773, support = 1.2, residual support = 1.23: QG1 VAL 84 - HD21 ASN 88 9.091% * 21.6946% (0.84 1.64 0.79) = 21.695% kept QD1 ILE 9 - HD21 ASN 88 9.091% * 18.6405% (0.87 1.36 1.32) = 18.640% kept QG2 ILE 9 - HD21 ASN 88 9.091% * 16.2134% (0.81 1.25 1.32) = 16.213% kept QG2 VAL 39 - HD21 ASN 88 9.091% * 12.7979% (0.79 1.02 0.02) = 12.798% kept QD1 LEU 50 - HD21 ASN 88 9.091% * 10.8383% (0.57 1.20 4.81) = 10.838% kept QG2 VAL 84 - HD21 ASN 88 9.091% * 9.1803% (0.61 0.95 0.79) = 9.180% kept QD2 LEU 37 - HD21 ASN 88 9.091% * 6.7576% (0.81 0.52 0.02) = 6.758% kept QD1 LEU 68 - HD21 ASN 88 9.091% * 2.9277% (0.85 0.22 0.12) = 2.928% kept QG2 ILE 79 - HD21 ASN 88 9.091% * 0.6983% (0.57 0.08 0.02) = 0.698% HG LEU 71 - HD21 ASN 88 9.091% * 0.1363% (0.43 0.02 0.02) = 0.136% QD1 LEU 7 - HD21 ASN 88 9.091% * 0.1151% (0.36 0.02 0.28) = 0.115% Peak 1107 (6.91, 7.62, 112.95 ppm): 4 chemical-shift based assignments, quality = 0.758, support = 2.41, residual support = 31.0: O HD22 ASN 88 - HD21 ASN 88 25.000% * 97.4287% (0.77 10.0 2.46 31.79) = 97.429% kept HN GLY 59 - HD21 ASN 88 25.000% * 1.7976% (0.64 1.0 0.44 0.87) = 1.798% kept QD TYR 77 - HD21 ASN 88 25.000% * 0.7390% (0.17 1.0 0.66 1.01) = 0.739% QD TYR 22 - HD21 ASN 88 25.000% * 0.0347% (0.27 1.0 0.02 0.93) = 0.035% Peak 1110 (7.61, 7.62, 112.95 ppm): 1 diagonal assignment: HD21 ASN 88 - HD21 ASN 88 (0.77) kept Peak 1113 (1.43, 7.62, 112.95 ppm): 8 chemical-shift based assignments, quality = 0.766, support = 1.24, residual support = 1.28: QG2 THR 10 - HD21 ASN 88 12.500% * 32.8910% (0.88 1.60 1.06) = 32.891% kept QB ALA 13 - HD21 ASN 88 12.500% * 24.9579% (0.81 1.32 2.52) = 24.958% kept HG13 ILE 9 - HD21 ASN 88 12.500% * 21.6406% (0.64 1.45 1.32) = 21.641% kept HG2 LYS+ 58 - HD21 ASN 88 12.500% * 7.2163% (0.74 0.42 0.18) = 7.216% kept HG2 LYS+ 66 - HD21 ASN 88 12.500% * 5.4275% (0.64 0.36 0.02) = 5.428% kept HG3 LYS+ 66 - HD21 ASN 88 12.500% * 5.2421% (0.61 0.37 0.02) = 5.242% kept HG2 ARG+ 78 - HD21 ASN 88 12.500% * 2.4977% (0.54 0.20 0.24) = 2.498% kept QB ALA 65 - HD21 ASN 88 12.500% * 0.1268% (0.27 0.02 0.25) = 0.127% Peak 1114 (8.34, 7.62, 112.95 ppm): 11 chemical-shift based assignments, quality = 0.813, support = 2.99, residual support = 27.9: T HN ASN 88 - HD21 ASN 88 9.091% * 85.8892% (0.84 10.00 3.19 31.79) = 85.889% kept HN ASP- 83 - HD21 ASN 88 9.091% * 10.2845% (0.85 1.00 2.35 6.02) = 10.285% kept HN THR 11 - HD21 ASN 88 9.091% * 1.3339% (0.61 1.00 0.43 0.02) = 1.334% kept HN VAL 39 - HD21 ASN 88 9.091% * 0.8511% (0.27 1.00 0.61 0.02) = 0.851% HN LEU 28 - HD21 ASN 88 9.091% * 0.7944% (0.33 1.00 0.47 0.02) = 0.794% T HN GLN 56 - HD21 ASN 88 9.091% * 0.4777% (0.46 10.00 0.02 0.02) = 0.478% HN GLU- 3 - HD21 ASN 88 9.091% * 0.0900% (0.87 1.00 0.02 0.02) = 0.090% HN ASP- 112 - HD21 ASN 88 9.091% * 0.0876% (0.85 1.00 0.02 0.02) = 0.088% HN GLU- 101 - HD21 ASN 88 9.091% * 0.0876% (0.85 1.00 0.02 0.02) = 0.088% HN ASP- 105 - HD21 ASN 88 9.091% * 0.0859% (0.84 1.00 0.02 0.02) = 0.086% HN ASP- 104 - HD21 ASN 88 9.091% * 0.0180% (0.17 1.00 0.02 0.02) = 0.018% Peak 1117 (2.44, 7.62, 112.95 ppm): 3 chemical-shift based assignments, quality = 0.682, support = 1.76, residual support = 4.15: HB3 ASP- 83 - HD21 ASN 88 33.333% * 64.1245% (0.77 2.01 6.02) = 64.125% kept HG3 MET 26 - HD21 ASN 88 33.333% * 32.8008% (0.57 1.38 0.81) = 32.801% kept HB3 ASP- 90 - HD21 ASN 88 33.333% * 3.0747% (0.12 0.62 0.64) = 3.075% kept Peak 1118 (3.89, 7.62, 112.95 ppm): 10 chemical-shift based assignments, quality = 0.53, support = 0.329, residual support = 0.267: HB3 SER 27 - HD21 ASN 88 10.000% * 36.8315% (0.36 0.66 0.66) = 36.831% kept HB3 SER 67 - HD21 ASN 88 10.000% * 21.6847% (0.57 0.25 0.02) = 21.685% kept HA LEU 68 - HD21 ASN 88 10.000% * 11.5691% (0.67 0.11 0.12) = 11.569% kept HA VAL 38 - HD21 ASN 88 10.000% * 11.0341% (0.84 0.09 0.02) = 11.034% kept HB3 SER 45 - HD21 ASN 88 10.000% * 8.2627% (0.67 0.08 0.02) = 8.263% kept HA VAL 39 - HD21 ASN 88 10.000% * 4.7144% (0.33 0.09 0.02) = 4.714% kept HA LYS+ 33 - HD21 ASN 88 10.000% * 2.6746% (0.87 0.02 0.02) = 2.675% kept HA1 GLY 108 - HD21 ASN 88 10.000% * 1.5448% (0.50 0.02 0.02) = 1.545% kept QB SER 95 - HD21 ASN 88 10.000% * 0.8422% (0.27 0.02 0.02) = 0.842% HB THR 41 - HD21 ASN 88 10.000% * 0.8422% (0.27 0.02 0.02) = 0.842% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1120 (2.78, 6.92, 112.94 ppm): 3 chemical-shift based assignments, quality = 0.868, support = 2.88, residual support = 30.6: O QB ASN 88 - HD22 ASN 88 33.333% * 96.3398% (0.87 10.0 2.96 31.79) = 96.340% kept HB2 ASP- 6 - HD22 ASN 88 33.333% * 3.6227% (0.88 1.0 0.74 0.02) = 3.623% kept HG2 GLU- 36 - HD22 ASN 88 33.333% * 0.0375% (0.34 1.0 0.02 0.02) = 0.037% Peak 1121 (6.91, 6.92, 112.94 ppm): 1 diagonal assignment: HD22 ASN 88 - HD22 ASN 88 (0.78) kept Peak 1122 (7.61, 6.92, 112.94 ppm): 5 chemical-shift based assignments, quality = 0.76, support = 2.17, residual support = 17.6: O T HD21 ASN 88 - HD22 ASN 88 20.000% * 53.8271% (0.81 10.0 10.00 2.46 31.79) = 53.827% kept T HN TYR 77 - HD22 ASN 88 20.000% * 45.1865% (0.72 1.0 10.00 1.88 1.01) = 45.186% kept HN ASP- 75 - HD22 ASN 88 20.000% * 0.9255% (0.55 1.0 1.00 0.51 0.02) = 0.926% HN PHE 16 - HD22 ASN 88 20.000% * 0.0340% (0.51 1.0 1.00 0.02 0.02) = 0.034% HE21 GLN 56 - HD22 ASN 88 20.000% * 0.0269% (0.40 1.0 1.00 0.02 0.02) = 0.027% Peak 1123 (0.84, 6.92, 112.94 ppm): 12 chemical-shift based assignments, quality = 0.778, support = 1.52, residual support = 1.37: QG2 VAL 84 - HD22 ASN 88 8.333% * 25.2816% (0.87 1.82 0.79) = 25.282% kept QG1 VAL 84 - HD22 ASN 88 8.333% * 20.2232% (0.87 1.46 0.79) = 20.223% kept QG2 ILE 9 - HD22 ASN 88 8.333% * 18.5840% (0.88 1.32 1.32) = 18.584% kept QD1 ILE 9 - HD22 ASN 88 8.333% * 17.1607% (0.83 1.29 1.32) = 17.161% kept QD1 LEU 50 - HD22 ASN 88 8.333% * 11.1451% (0.28 2.51 4.81) = 11.145% kept QD2 LEU 37 - HD22 ASN 88 8.333% * 2.5925% (0.55 0.30 0.02) = 2.593% kept QG2 VAL 39 - HD22 ASN 88 8.333% * 2.3800% (0.89 0.17 0.02) = 2.380% kept QG2 ILE 79 - HD22 ASN 88 8.333% * 1.2101% (0.85 0.09 0.02) = 1.210% kept QD1 LEU 7 - HD22 ASN 88 8.333% * 0.9352% (0.14 0.42 0.28) = 0.935% HG LEU 71 - HD22 ASN 88 8.333% * 0.2400% (0.75 0.02 0.02) = 0.240% QD1 LEU 68 - HD22 ASN 88 8.333% * 0.1974% (0.62 0.02 0.12) = 0.197% QD2 LEU 61 - HD22 ASN 88 8.333% * 0.0503% (0.16 0.02 0.93) = 0.050% Peak 1124 (8.35, 6.92, 112.94 ppm): 10 chemical-shift based assignments, quality = 0.72, support = 2.67, residual support = 20.6: T HN ASN 88 - HD22 ASN 88 10.000% * 57.6896% (0.83 10.00 3.23 31.79) = 57.690% kept T HN ASP- 83 - HD22 ASN 88 10.000% * 37.9048% (0.55 10.00 2.01 6.02) = 37.905% kept HN THR 11 - HD22 ASN 88 10.000% * 3.8396% (0.89 1.00 1.24 0.02) = 3.840% kept T HN ASP- 104 - HD22 ASN 88 10.000% * 0.3538% (0.51 10.00 0.02 0.02) = 0.354% HN ASP- 105 - HD22 ASN 88 10.000% * 0.0577% (0.83 1.00 0.02 0.02) = 0.058% HN GLU- 3 - HD22 ASN 88 10.000% * 0.0522% (0.75 1.00 0.02 0.02) = 0.052% HN ASP- 112 - HD22 ASN 88 10.000% * 0.0379% (0.55 1.00 0.02 0.02) = 0.038% HN GLU- 101 - HD22 ASN 88 10.000% * 0.0379% (0.55 1.00 0.02 0.02) = 0.038% HN VAL 4 - HD22 ASN 88 10.000% * 0.0156% (0.22 1.00 0.02 0.02) = 0.016% HN GLN 56 - HD22 ASN 88 10.000% * 0.0109% (0.16 1.00 0.02 0.02) = 0.011% Peak 1131 (2.43, 6.92, 112.94 ppm): 2 chemical-shift based assignments, quality = 0.676, support = 1.75, residual support = 4.26: HB3 ASP- 83 - HD22 ASN 88 50.000% * 66.1301% (0.65 2.14 6.02) = 66.130% kept HG3 MET 26 - HD22 ASN 88 50.000% * 33.8699% (0.72 0.99 0.81) = 33.870% kept Peak 1134 (7.33, 6.92, 112.94 ppm): 5 chemical-shift based assignments, quality = 0.484, support = 1.78, residual support = 4.86: HD22 ASN 12 - HD22 ASN 88 20.000% * 56.3490% (0.44 2.37 8.25) = 56.349% kept HN THR 14 - HD22 ASN 88 20.000% * 31.9333% (0.44 1.34 0.66) = 31.933% kept HN VAL 38 - HD22 ASN 88 20.000% * 7.3912% (0.85 0.16 0.02) = 7.391% kept HN THR 41 - HD22 ASN 88 20.000% * 3.8878% (0.88 0.08 0.02) = 3.888% kept QE PHE 16 - HD22 ASN 88 20.000% * 0.4387% (0.40 0.02 0.02) = 0.439% Peak 1135 (7.07, 7.50, 111.26 ppm): 3 chemical-shift based assignments, quality = 0.864, support = 2.71, residual support = 79.5: O HD22 ASN 29 - HD21 ASN 29 33.333% * 99.8580% (0.87 10.0 2.71 79.60) = 99.858% kept QD TYR 100 - HD21 ASN 29 33.333% * 0.0964% (0.84 1.0 0.02 0.02) = 0.096% QD TYR 107 - HD21 ASN 29 33.333% * 0.0457% (0.40 1.0 0.02 0.02) = 0.046% Peak 1137 (2.61, 7.50, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.87, support = 3.71, residual support = 78.5: O QB ASN 29 - HD21 ASN 29 10.000% * 98.5809% (0.88 10.0 3.76 79.60) = 98.581% kept HB3 ASP- 70 - HD21 ASN 29 10.000% * 0.9227% (0.30 1.0 0.55 0.02) = 0.923% QE LYS+ 99 - HD21 ASN 29 10.000% * 0.0984% (0.88 1.0 0.02 0.02) = 0.098% HB3 ASP- 6 - HD21 ASN 29 10.000% * 0.0977% (0.87 1.0 0.02 0.02) = 0.098% HB3 ASP- 75 - HD21 ASN 29 10.000% * 0.0823% (0.74 1.0 0.02 0.02) = 0.082% HB3 HIS 80 - HD21 ASN 29 10.000% * 0.0638% (0.57 1.0 0.02 0.02) = 0.064% HB3 ASP- 93 - HD21 ASN 29 10.000% * 0.0558% (0.50 1.0 0.02 0.02) = 0.056% HB3 TYR 5 - HD21 ASN 29 10.000% * 0.0405% (0.36 1.0 0.02 0.02) = 0.041% QB MET 102 - HD21 ASN 29 10.000% * 0.0304% (0.27 1.0 0.02 0.02) = 0.030% HE2 LYS+ 32 - HD21 ASN 29 10.000% * 0.0274% (0.25 1.0 0.02 2.53) = 0.027% Peak 1138 (7.50, 7.50, 111.26 ppm): 1 diagonal assignment: HD21 ASN 29 - HD21 ASN 29 (0.87) kept Peak 1139 (4.34, 7.50, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.808, support = 3.04, residual support = 41.2: HA ASN 29 - HD21 ASN 29 11.111% * 43.5719% (0.84 3.81 79.60) = 43.572% kept HA ALA 65 - HD21 ASN 29 11.111% * 36.5710% (0.84 3.20 16.59) = 36.571% kept HA LYS+ 66 - HD21 ASN 29 11.111% * 14.4426% (0.79 1.33 2.81) = 14.443% kept HB2 SER 67 - HD21 ASN 29 11.111% * 3.8875% (0.64 0.44 1.00) = 3.887% kept HA SER 95 - HD21 ASN 29 11.111% * 0.7813% (0.22 0.26 0.02) = 0.781% HA ASP- 75 - HD21 ASN 29 11.111% * 0.4154% (0.36 0.08 0.02) = 0.415% HA LYS+ 69 - HD21 ASN 29 11.111% * 0.2019% (0.74 0.02 0.02) = 0.202% HA VAL 4 - HD21 ASN 29 11.111% * 0.0746% (0.27 0.02 0.02) = 0.075% HA ASP- 55 - HD21 ASN 29 11.111% * 0.0538% (0.20 0.02 0.15) = 0.054% Peak 1140 (3.85, 7.50, 111.26 ppm): 12 chemical-shift based assignments, quality = 0.644, support = 7.75, residual support = 76.3: HA1 GLY 64 - HD21 ASN 29 8.333% * 94.3367% (0.67 8.19 80.77) = 94.337% kept HA LEU 31 - HD21 ASN 29 8.333% * 1.6817% (0.14 0.72 6.31) = 1.682% kept HA1 GLY 108 - HD21 ASN 29 8.333% * 1.2431% (0.25 0.30 0.02) = 1.243% kept HB3 SER 67 - HD21 ASN 29 8.333% * 1.1413% (0.20 0.34 1.00) = 1.141% kept HA LEU 68 - HD21 ASN 29 8.333% * 0.4057% (0.14 0.17 0.02) = 0.406% HD2 PRO 17 - HD21 ASN 29 8.333% * 0.2908% (0.85 0.02 0.02) = 0.291% QB SER 103 - HD21 ASN 29 8.333% * 0.2782% (0.81 0.02 0.02) = 0.278% QB SER 95 - HD21 ASN 29 8.333% * 0.1586% (0.46 0.02 0.02) = 0.159% HB THR 41 - HD21 ASN 29 8.333% * 0.1586% (0.46 0.02 0.02) = 0.159% HA VAL 39 - HD21 ASN 29 8.333% * 0.1351% (0.40 0.02 0.02) = 0.135% QB SER 113 - HD21 ASN 29 8.333% * 0.1239% (0.36 0.02 0.02) = 0.124% HB3 SER 45 - HD21 ASN 29 8.333% * 0.0465% (0.14 0.02 0.02) = 0.046% Peak 1143 (1.40, 7.50, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.704, support = 2.36, residual support = 13.0: QB ALA 65 - HD21 ASN 29 11.111% * 48.8642% (0.77 3.45 16.59) = 48.864% kept QG2 THR 10 - HD21 ASN 29 11.111% * 24.1754% (0.87 1.50 0.90) = 24.175% kept HG3 LYS+ 66 - HD21 ASN 29 11.111% * 7.2824% (0.43 0.92 2.81) = 7.282% kept HG2 LYS+ 66 - HD21 ASN 29 11.111% * 6.7076% (0.40 0.92 2.81) = 6.708% kept HB2 ARG+ 74 - HD21 ASN 29 11.111% * 6.3024% (0.84 0.41 0.02) = 6.302% kept HG LEU 28 - HD21 ASN 29 11.111% * 6.2899% (0.14 2.49 68.26) = 6.290% kept QG LYS+ 119 - HD21 ASN 29 11.111% * 0.1851% (0.50 0.02 0.02) = 0.185% HG2 LYS+ 58 - HD21 ASN 29 11.111% * 0.1115% (0.30 0.02 0.02) = 0.111% QB ALA 13 - HD21 ASN 29 11.111% * 0.0815% (0.22 0.02 0.02) = 0.082% Peak 1144 (9.35, 7.50, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.52, residual support = 79.6: T HN ASN 29 - HD21 ASN 29 100.000% *100.0000% (0.84 10.00 6.52 79.60) = 100.000% kept Peak 1145 (3.53, 7.50, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.881, support = 8.54, residual support = 80.8: HA2 GLY 64 - HD21 ASN 29 100.000% *100.0000% (0.88 8.54 80.77) = 100.000% kept Peak 1148 (7.50, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.846, support = 2.71, residual support = 79.6: O T HD21 ASN 29 - HD22 ASN 29 100.000% *100.0000% (0.85 10.0 10.00 2.71 79.60) = 100.000% kept Peak 1149 (2.61, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.868, support = 2.99, residual support = 79.0: O QB ASN 29 - HD22 ASN 29 10.000% * 99.1843% (0.87 10.0 3.01 79.60) = 99.184% kept HB3 ASP- 75 - HD22 ASN 29 10.000% * 0.3679% (0.70 1.0 0.09 0.02) = 0.368% QE LYS+ 99 - HD22 ASN 29 10.000% * 0.0985% (0.87 1.0 0.02 0.02) = 0.099% HB3 ASP- 6 - HD22 ASN 29 10.000% * 0.0974% (0.86 1.0 0.02 0.02) = 0.097% HB3 HIS 80 - HD22 ASN 29 10.000% * 0.0603% (0.53 1.0 0.02 0.02) = 0.060% HB3 ASP- 93 - HD22 ASN 29 10.000% * 0.0523% (0.46 1.0 0.02 0.02) = 0.052% HB3 TYR 5 - HD22 ASN 29 10.000% * 0.0373% (0.33 1.0 0.02 0.02) = 0.037% HB3 ASP- 70 - HD22 ASN 29 10.000% * 0.0373% (0.33 1.0 0.02 0.02) = 0.037% QB MET 102 - HD22 ASN 29 10.000% * 0.0339% (0.30 1.0 0.02 0.02) = 0.034% HE2 LYS+ 32 - HD22 ASN 29 10.000% * 0.0307% (0.27 1.0 0.02 2.53) = 0.031% Peak 1150 (4.34, 7.07, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.775, support = 2.68, residual support = 37.9: HA ASN 29 - HD22 ASN 29 11.111% * 39.2058% (0.88 2.92 79.60) = 39.206% kept HA ALA 65 - HD22 ASN 29 11.111% * 37.6463% (0.70 3.50 16.59) = 37.646% kept HA LYS+ 66 - HD22 ASN 29 11.111% * 15.7834% (0.87 1.19 2.81) = 15.783% kept HA SER 95 - HD22 ASN 29 11.111% * 3.4856% (0.36 0.63 0.02) = 3.486% kept HA ASP- 75 - HD22 ASN 29 11.111% * 1.9101% (0.53 0.23 0.02) = 1.910% kept HB2 SER 67 - HD22 ASN 29 11.111% * 1.5619% (0.46 0.22 1.00) = 1.562% kept HA LYS+ 69 - HD22 ASN 29 11.111% * 0.2590% (0.85 0.02 0.02) = 0.259% HA ASP- 55 - HD22 ASN 29 11.111% * 0.1007% (0.33 0.02 0.15) = 0.101% HA VAL 4 - HD22 ASN 29 11.111% * 0.0470% (0.15 0.02 0.02) = 0.047% Peak 1151 (7.07, 7.07, 111.26 ppm): 1 diagonal assignment: HD22 ASN 29 - HD22 ASN 29 (0.86) kept Peak 1152 (3.85, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.737, support = 7.43, residual support = 77.3: HA1 GLY 64 - HD22 ASN 29 10.000% * 95.6466% (0.76 7.76 80.77) = 95.647% kept QB SER 95 - HD22 ASN 29 10.000% * 2.5642% (0.36 0.44 0.02) = 2.564% kept HA1 GLY 108 - HD22 ASN 29 10.000% * 0.7565% (0.17 0.27 0.02) = 0.756% HD2 PRO 17 - HD22 ASN 29 10.000% * 0.2836% (0.87 0.02 0.02) = 0.284% QB SER 103 - HD22 ASN 29 10.000% * 0.2786% (0.86 0.02 0.02) = 0.279% QB SER 113 - HD22 ASN 29 10.000% * 0.1495% (0.46 0.02 0.02) = 0.150% HB THR 41 - HD22 ASN 29 10.000% * 0.1169% (0.36 0.02 0.02) = 0.117% HA VAL 39 - HD22 ASN 29 10.000% * 0.0970% (0.30 0.02 0.02) = 0.097% HA LEU 31 - HD22 ASN 29 10.000% * 0.0633% (0.20 0.02 6.31) = 0.063% HB3 SER 67 - HD22 ASN 29 10.000% * 0.0439% (0.14 0.02 1.00) = 0.044% Peak 1154 (1.40, 7.07, 111.26 ppm): 9 chemical-shift based assignments, quality = 0.597, support = 2.33, residual support = 17.8: QB ALA 65 - HD22 ASN 29 11.111% * 50.0943% (0.64 3.24 16.59) = 50.094% kept QG2 THR 10 - HD22 ASN 29 11.111% * 25.4026% (0.86 1.21 0.90) = 25.403% kept HG LEU 28 - HD22 ASN 29 11.111% * 13.1378% (0.22 2.47 68.26) = 13.138% kept HG3 LYS+ 66 - HD22 ASN 29 11.111% * 5.4964% (0.30 0.76 2.81) = 5.496% kept HG2 LYS+ 66 - HD22 ASN 29 11.111% * 4.9733% (0.27 0.76 2.81) = 4.973% kept HB2 ARG+ 74 - HD22 ASN 29 11.111% * 0.4254% (0.87 0.02 0.02) = 0.425% QG LYS+ 119 - HD22 ASN 29 11.111% * 0.3096% (0.64 0.02 0.02) = 0.310% HG2 LYS+ 58 - HD22 ASN 29 11.111% * 0.0949% (0.20 0.02 0.02) = 0.095% QB ALA 13 - HD22 ASN 29 11.111% * 0.0658% (0.14 0.02 0.02) = 0.066% Peak 1157 (9.34, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.637, support = 5.84, residual support = 79.6: T HN ASN 29 - HD22 ASN 29 100.000% *100.0000% (0.64 10.00 5.84 79.60) = 100.000% kept Peak 1160 (3.53, 7.07, 111.26 ppm): 1 chemical-shift based assignment, quality = 0.875, support = 8.12, residual support = 80.8: HA2 GLY 64 - HD22 ASN 29 100.000% *100.0000% (0.87 8.12 80.77) = 100.000% kept Peak 1161 (8.18, 7.07, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.817, support = 2.28, residual support = 31.0: HN GLY 64 - HD22 ASN 29 10.000% * 36.9889% (0.87 1.00 4.62 80.77) = 36.989% kept T HN MET 96 - HD22 ASN 29 10.000% * 26.9343% (0.81 10.00 0.36 0.16) = 26.934% kept HN LEU 31 - HD22 ASN 29 10.000% * 17.6001% (0.86 1.00 2.22 6.31) = 17.600% kept HN GLY 86 - HD22 ASN 29 10.000% * 7.2584% (0.87 1.00 0.91 0.02) = 7.258% kept T HN LYS+ 99 - HD22 ASN 29 10.000% * 5.4755% (0.76 10.00 0.08 0.02) = 5.475% kept T HN TYR 107 - HD22 ASN 29 10.000% * 3.9376% (0.24 10.00 0.18 0.02) = 3.938% kept HN GLY 108 - HD22 ASN 29 10.000% * 1.5800% (0.76 1.00 0.23 0.02) = 1.580% kept HN GLY 87 - HD22 ASN 29 10.000% * 0.1611% (0.87 1.00 0.02 0.02) = 0.161% HN ARG+ 115 - HD22 ASN 29 10.000% * 0.0359% (0.20 1.00 0.02 0.02) = 0.036% HN SER 113 - HD22 ASN 29 10.000% * 0.0283% (0.15 1.00 0.02 0.02) = 0.028% Peak 1163 (2.63, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.733, support = 1.28, residual support = 0.962: QB MET 102 - HN GLY 76 12.500% * 32.6572% (0.86 1.39 0.39) = 32.657% kept HE2 LYS+ 32 - HN GLY 76 12.500% * 30.4797% (0.87 1.28 0.50) = 30.480% kept HB3 ASP- 70 - HN GLY 76 12.500% * 16.7553% (0.84 0.72 0.02) = 16.755% kept HB3 ASP- 6 - HN GLY 76 12.500% * 10.2288% (0.15 2.44 6.62) = 10.229% kept QB ASN 29 - HN GLY 76 12.500% * 5.4478% (0.19 1.02 0.02) = 5.448% kept QB ASP- 105 - HN GLY 76 12.500% * 4.1394% (0.53 0.28 0.02) = 4.139% kept QB ASP- 112 - HN GLY 76 12.500% * 0.1970% (0.36 0.02 0.02) = 0.197% QE LYS+ 99 - HN GLY 76 12.500% * 0.0948% (0.17 0.02 0.02) = 0.095% Peak 1164 (9.25, 9.25, 110.90 ppm): 1 diagonal assignment: HN GLY 76 - HN GLY 76 (0.87) kept Peak 1165 (3.92, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.871, support = 3.55, residual support = 17.5: O HA2 GLY 76 - HN GLY 76 12.500% * 96.5730% (0.87 10.0 3.66 18.15) = 96.573% kept HD3 PRO 23 - HN GLY 76 12.500% * 3.1885% (0.87 1.0 0.66 0.02) = 3.188% kept QA GLY 86 - HN GLY 76 12.500% * 0.0807% (0.73 1.0 0.02 0.02) = 0.081% HB3 SER 27 - HN GLY 76 12.500% * 0.0738% (0.67 1.0 0.02 0.02) = 0.074% HA GLU- 36 - HN GLY 76 12.500% * 0.0241% (0.22 1.0 0.02 0.02) = 0.024% HA VAL 38 - HN GLY 76 12.500% * 0.0215% (0.19 1.0 0.02 0.02) = 0.022% QA GLY 87 - HN GLY 76 12.500% * 0.0215% (0.19 1.0 0.02 0.02) = 0.022% HA LYS+ 33 - HN GLY 76 12.500% * 0.0169% (0.15 1.0 0.02 0.02) = 0.017% Peak 1166 (4.20, 9.25, 110.90 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 3.85, residual support = 18.1: O HA1 GLY 76 - HN GLY 76 9.091% * 99.5212% (0.87 10.0 3.87 18.15) = 99.521% kept HA THR 2 - HN GLY 76 9.091% * 0.0997% (0.87 1.0 0.02 0.02) = 0.100% HA THR 85 - HN GLY 76 9.091% * 0.0865% (0.76 1.0 0.02 0.02) = 0.087% HB THR 2 - HN GLY 76 9.091% * 0.0645% (0.57 1.0 0.02 0.02) = 0.065% HA LYS+ 92 - HN GLY 76 9.091% * 0.0645% (0.57 1.0 0.02 0.02) = 0.065% HA LYS+ 99 - HN GLY 76 9.091% * 0.0645% (0.57 1.0 0.02 0.02) = 0.065% HB THR 85 - HN GLY 76 9.091% * 0.0308% (0.27 1.0 0.02 0.02) = 0.031% HA ALA 116 - HN GLY 76 9.091% * 0.0197% (0.17 1.0 0.02 0.02) = 0.020% HA LEU 37 - HN GLY 76 9.091% * 0.0175% (0.15 1.0 0.02 0.02) = 0.017% HA GLU- 89 - HN GLY 76 9.091% * 0.0175% (0.15 1.0 0.02 0.02) = 0.017% HA GLU- 3 - HN GLY 76 9.091% * 0.0135% (0.12 1.0 0.02 0.02) = 0.013% Peak 1167 (4.33, 9.25, 110.90 ppm): 8 chemical-shift based assignments, quality = 0.856, support = 5.3, residual support = 22.9: O HA ASP- 75 - HN GLY 76 12.500% * 98.8795% (0.87 10.0 5.36 23.17) = 98.880% kept HA LYS+ 69 - HN GLY 76 12.500% * 0.3486% (0.73 1.0 0.08 0.02) = 0.349% HA ASN 29 - HN GLY 76 12.500% * 0.3307% (0.60 1.0 0.10 0.02) = 0.331% HA ALA 65 - HN GLY 76 12.500% * 0.1442% (0.27 1.0 0.09 0.02) = 0.144% HA SER 95 - HN GLY 76 12.500% * 0.0895% (0.78 1.0 0.02 0.02) = 0.089% HA ASP- 55 - HN GLY 76 12.500% * 0.0865% (0.76 1.0 0.02 0.02) = 0.087% HA LYS+ 66 - HN GLY 76 12.500% * 0.0762% (0.67 1.0 0.02 0.02) = 0.076% HA VAL 82 - HN GLY 76 12.500% * 0.0447% (0.39 1.0 0.02 0.02) = 0.045% Peak 1168 (0.80, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 2.99, residual support = 8.67: QD2 LEU 7 - HN GLY 76 33.333% * 67.3221% (0.73 3.96 12.79) = 67.322% kept QD2 LEU 28 - HN GLY 76 33.333% * 16.4306% (0.78 0.90 0.15) = 16.431% kept QD2 LEU 61 - HN GLY 76 33.333% * 16.2473% (0.63 1.10 0.21) = 16.247% kept Peak 1169 (7.60, 9.25, 110.90 ppm): 5 chemical-shift based assignments, quality = 0.839, support = 5.33, residual support = 22.6: T HN TYR 77 - HN GLY 76 20.000% * 50.0821% (0.87 10.00 5.36 23.16) = 50.082% kept T HN ASP- 75 - HN GLY 76 20.000% * 47.3757% (0.83 10.00 5.51 23.17) = 47.376% kept HD21 ASN 88 - HN GLY 76 20.000% * 2.2772% (0.46 1.00 1.73 1.16) = 2.277% kept HN PHE 16 - HN GLY 76 20.000% * 0.2232% (0.19 1.00 0.40 0.02) = 0.223% HE21 GLN 56 - HN GLY 76 20.000% * 0.0418% (0.73 1.00 0.02 0.02) = 0.042% Peak 1170 (5.15, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.805, support = 4.4, residual support = 10.9: HA LEU 7 - HN GLY 76 33.333% * 83.5085% (0.83 5.04 12.79) = 83.508% kept HA PHE 51 - HN GLY 76 33.333% * 16.4374% (0.70 1.17 1.06) = 16.437% kept HA THR 11 - HN GLY 76 33.333% * 0.0541% (0.13 0.02 0.02) = 0.054% Peak 1171 (3.32, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.784, support = 3.34, residual support = 11.6: HD2 ARG+ 74 - HN GLY 76 25.000% * 40.8736% (0.87 3.46 4.44) = 40.874% kept QB TYR 77 - HN GLY 76 25.000% * 38.0854% (0.87 3.22 23.16) = 38.085% kept HA ARG+ 74 - HN GLY 76 25.000% * 20.8876% (0.46 3.35 4.44) = 20.888% kept HB2 HIS 80 - HN GLY 76 25.000% * 0.1534% (0.57 0.02 0.02) = 0.153% Peak 1172 (2.78, 9.25, 110.90 ppm): 3 chemical-shift based assignments, quality = 0.843, support = 2.87, residual support = 4.97: HB2 ASP- 6 - HN GLY 76 33.333% * 70.6202% (0.87 3.57 6.62) = 70.620% kept QB ASN 88 - HN GLY 76 33.333% * 25.2957% (0.86 1.29 1.16) = 25.296% kept HG2 GLU- 36 - HN GLY 76 33.333% * 4.0841% (0.36 0.50 0.02) = 4.084% kept Peak 1173 (4.48, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.633, support = 0.436, residual support = 0.141: HA ASP- 44 - HN GLY 76 14.286% * 37.9878% (0.84 0.44 0.13) = 37.988% kept HA THR 62 - HN GLY 76 14.286% * 22.4019% (0.57 0.39 0.02) = 22.402% kept HA MET 102 - HN GLY 76 14.286% * 21.6720% (0.30 0.71 0.39) = 21.672% kept HA ALA 13 - HN GLY 76 14.286% * 14.1894% (0.81 0.17 0.02) = 14.189% kept HA THR 14 - HN GLY 76 14.286% * 2.5690% (0.27 0.09 0.02) = 2.569% kept HA ASP- 90 - HN GLY 76 14.286% * 0.8677% (0.43 0.02 0.02) = 0.868% HA MET 96 - HN GLY 76 14.286% * 0.3122% (0.15 0.02 0.02) = 0.312% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1174 (1.65, 9.25, 110.90 ppm): 13 chemical-shift based assignments, quality = 0.82, support = 3.52, residual support = 10.7: HB2 LEU 7 - HN GLY 76 7.692% * 46.3312% (0.87 4.41 12.79) = 46.331% kept HG LEU 7 - HN GLY 76 7.692% * 37.2500% (0.84 3.66 12.79) = 37.250% kept QG2 THR 10 - HN GLY 76 7.692% * 7.4821% (0.51 1.21 0.35) = 7.482% kept QD LYS+ 119 - HN GLY 76 7.692% * 3.5734% (0.76 0.39 0.02) = 3.573% kept QB LYS+ 118 - HN GLY 76 7.692% * 1.8236% (0.81 0.19 0.02) = 1.824% kept QD LYS+ 120 - HN GLY 76 7.692% * 1.5097% (0.67 0.19 0.02) = 1.510% kept HB3 LYS+ 58 - HN GLY 76 7.692% * 1.4009% (0.87 0.13 0.02) = 1.401% kept QD LYS+ 99 - HN GLY 76 7.692% * 0.1759% (0.73 0.02 0.02) = 0.176% QD LYS+ 92 - HN GLY 76 7.692% * 0.1530% (0.63 0.02 0.02) = 0.153% HB2 ARG+ 47 - HN GLY 76 7.692% * 0.1193% (0.49 0.02 0.02) = 0.119% HG2 LYS+ 34 - HN GLY 76 7.692% * 0.0791% (0.33 0.02 0.02) = 0.079% HD3 LYS+ 34 - HN GLY 76 7.692% * 0.0650% (0.27 0.02 0.02) = 0.065% HB VAL 73 - HN GLY 76 7.692% * 0.0369% (0.15 0.02 0.02) = 0.037% Peak 1176 (6.92, 9.25, 110.90 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 2.59, residual support = 12.8: QD TYR 77 - HN GLY 76 25.000% * 53.5175% (0.57 3.72 23.16) = 53.518% kept HD22 ASN 88 - HN GLY 76 25.000% * 32.0248% (0.83 1.52 1.16) = 32.025% kept QD TYR 22 - HN GLY 76 25.000% * 14.3468% (0.70 0.81 0.15) = 14.347% kept HN GLY 59 - HN GLY 76 25.000% * 0.1109% (0.22 0.02 0.02) = 0.111% Peak 1177 (6.72, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.843, support = 5.01, residual support = 11.6: QD TYR 5 - HN GLY 76 50.000% * 69.4107% (0.84 6.05 16.27) = 69.411% kept QD PHE 51 - HN GLY 76 50.000% * 30.5893% (0.84 2.67 1.06) = 30.589% kept Peak 1178 (8.20, 8.18, 110.89 ppm): 2 diagonal assignments: HN GLY 86 - HN GLY 86 (0.63) kept HN GLY 64 - HN GLY 64 (0.24) kept Peak 1180 (8.64, 8.18, 110.89 ppm): 10 chemical-shift based assignments, quality = 0.694, support = 2.7, residual support = 11.4: T HN THR 85 - HN GLY 86 10.000% * 69.1585% (0.81 10.00 3.25 15.40) = 69.158% kept T HN VAL 84 - HN GLY 86 10.000% * 28.8638% (0.44 10.00 1.56 2.75) = 28.864% kept T HN THR 85 - HN GLY 64 10.000% * 1.2527% (0.31 10.00 0.09 0.02) = 1.253% kept T HN VAL 84 - HN GLY 64 10.000% * 0.6043% (0.17 10.00 0.08 0.02) = 0.604% HN VAL 82 - HN GLY 86 10.000% * 0.0436% (0.51 1.00 0.02 0.02) = 0.044% HN MET 1 - HN GLY 86 10.000% * 0.0230% (0.27 1.00 0.02 0.02) = 0.023% HN LEU 61 - HN GLY 86 10.000% * 0.0206% (0.24 1.00 0.02 0.02) = 0.021% HN VAL 82 - HN GLY 64 10.000% * 0.0168% (0.20 1.00 0.02 0.02) = 0.017% HN MET 1 - HN GLY 64 10.000% * 0.0089% (0.10 1.00 0.02 0.02) = 0.009% HN LEU 61 - HN GLY 64 10.000% * 0.0080% (0.09 1.00 0.02 0.02) = 0.008% Peak 1181 (2.51, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.575, support = 2.28, residual support = 4.58: HB3 ASP- 63 - HN GLY 64 12.500% * 49.0745% (0.37 3.96 9.22) = 49.074% kept HB3 ASP- 63 - HN GLY 86 12.500% * 18.4493% (0.97 0.57 0.02) = 18.449% kept HB3 ASP- 30 - HN GLY 86 12.500% * 16.5302% (0.98 0.51 0.23) = 16.530% kept HB3 ASP- 30 - HN GLY 64 12.500% * 12.8441% (0.38 1.03 0.12) = 12.844% kept QB MET 96 - HN GLY 64 12.500% * 2.6470% (0.18 0.43 0.02) = 2.647% kept QB MET 96 - HN GLY 86 12.500% * 0.3162% (0.47 0.02 0.02) = 0.316% QB ASP- 15 - HN GLY 86 12.500% * 0.1002% (0.15 0.02 0.02) = 0.100% QB ASP- 15 - HN GLY 64 12.500% * 0.0386% (0.06 0.02 0.02) = 0.039% Peak 1182 (3.52, 8.18, 110.89 ppm): 2 chemical-shift based assignments, quality = 0.388, support = 3.25, residual support = 16.0: O HA2 GLY 64 - HN GLY 64 50.000% * 96.5640% (0.37 10.0 3.35 16.59) = 96.564% kept HA2 GLY 64 - HN GLY 86 50.000% * 3.4360% (0.96 1.0 0.27 0.02) = 3.436% kept Peak 1183 (2.92, 8.18, 110.89 ppm): 20 chemical-shift based assignments, quality = 0.551, support = 2.28, residual support = 4.3: HB2 ASP- 63 - HN GLY 64 5.000% * 46.0600% (0.37 4.14 9.22) = 46.060% kept HB2 ASP- 63 - HN GLY 86 5.000% * 16.4138% (0.97 0.57 0.02) = 16.414% kept HB2 ASP- 30 - HN GLY 86 5.000% * 15.5407% (0.97 0.54 0.23) = 15.541% kept HB2 ASP- 30 - HN GLY 64 5.000% * 14.2583% (0.37 1.28 0.12) = 14.258% kept HB3 PHE 16 - HN GLY 64 5.000% * 3.9504% (0.36 0.37 0.02) = 3.950% kept HB2 ASP- 70 - HN GLY 86 5.000% * 0.5782% (0.97 0.02 0.02) = 0.578% HB3 PHE 16 - HN GLY 86 5.000% * 0.5593% (0.94 0.02 0.02) = 0.559% HD3 ARG+ 74 - HN GLY 86 5.000% * 0.5350% (0.90 0.02 0.02) = 0.535% HB2 ASP- 54 - HN GLY 86 5.000% * 0.3749% (0.63 0.02 0.02) = 0.375% HE3 LYS+ 33 - HN GLY 86 5.000% * 0.3515% (0.59 0.02 0.02) = 0.351% HB2 ASP- 70 - HN GLY 64 5.000% * 0.2227% (0.37 0.02 0.02) = 0.223% HD3 ARG+ 74 - HN GLY 64 5.000% * 0.2060% (0.35 0.02 0.02) = 0.206% HE2 LYS+ 33 - HN GLY 86 5.000% * 0.1611% (0.27 0.02 0.02) = 0.161% HD3 LYS+ 33 - HN GLY 86 5.000% * 0.1611% (0.27 0.02 0.02) = 0.161% HE3 LYS+ 58 - HN GLY 86 5.000% * 0.1611% (0.27 0.02 0.02) = 0.161% HB2 ASP- 54 - HN GLY 64 5.000% * 0.1444% (0.24 0.02 0.02) = 0.144% HE3 LYS+ 33 - HN GLY 64 5.000% * 0.1354% (0.23 0.02 0.02) = 0.135% HD3 LYS+ 33 - HN GLY 64 5.000% * 0.0621% (0.10 0.02 0.02) = 0.062% HE2 LYS+ 33 - HN GLY 64 5.000% * 0.0621% (0.10 0.02 0.02) = 0.062% HE3 LYS+ 58 - HN GLY 64 5.000% * 0.0621% (0.10 0.02 0.02) = 0.062% Peak 1184 (1.23, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.756, support = 2.96, residual support = 11.1: QG2 THR 85 - HN GLY 86 12.500% * 71.3719% (0.90 3.69 15.40) = 71.372% kept QG2 THR 10 - HN GLY 86 12.500% * 10.6661% (0.61 0.81 0.17) = 10.666% kept QG2 THR 10 - HN GLY 64 12.500% * 10.0716% (0.23 2.00 0.98) = 10.072% kept QG2 THR 85 - HN GLY 64 12.500% * 3.7054% (0.35 0.50 0.02) = 3.705% kept HG LEU 31 - HN GLY 86 12.500% * 3.0250% (0.19 0.73 0.22) = 3.025% kept HB3 LEU 61 - HN GLY 86 12.500% * 1.0236% (0.63 0.08 0.02) = 1.024% kept HB3 LEU 61 - HN GLY 64 12.500% * 0.1044% (0.24 0.02 0.02) = 0.104% HG LEU 31 - HN GLY 64 12.500% * 0.0319% (0.07 0.02 0.02) = 0.032% Peak 1187 (0.84, 8.18, 110.89 ppm): 22 chemical-shift based assignments, quality = 0.776, support = 1.37, residual support = 1.73: QG2 VAL 84 - HN GLY 86 4.545% * 35.5018% (0.97 2.00 2.75) = 35.502% kept QG1 VAL 84 - HN GLY 86 4.545% * 27.2226% (0.90 1.65 2.75) = 27.223% kept QG2 VAL 84 - HN GLY 64 4.545% * 7.1256% (0.37 1.04 0.02) = 7.126% kept QG2 ILE 9 - HN GLY 86 4.545% * 6.6077% (0.92 0.39 0.02) = 6.608% kept QD1 ILE 9 - HN GLY 86 4.545% * 5.8774% (0.85 0.38 0.02) = 5.877% kept QG1 VAL 84 - HN GLY 64 4.545% * 5.5480% (0.35 0.87 0.02) = 5.548% kept QG2 ILE 9 - HN GLY 64 4.545% * 4.5060% (0.36 0.69 0.02) = 4.506% kept QG2 ILE 79 - HN GLY 64 4.545% * 2.1272% (0.37 0.32 0.02) = 2.127% kept QG2 VAL 39 - HN GLY 64 4.545% * 2.0638% (0.36 0.31 0.02) = 2.064% kept QD1 ILE 9 - HN GLY 64 4.545% * 0.7154% (0.33 0.12 0.02) = 0.715% QD2 LEU 61 - HN GLY 64 4.545% * 0.5149% (0.08 0.34 0.02) = 0.515% QD1 LEU 50 - HN GLY 86 4.545% * 0.3739% (0.24 0.08 0.13) = 0.374% QG2 ILE 79 - HN GLY 86 4.545% * 0.3507% (0.96 0.02 0.02) = 0.351% QG2 VAL 39 - HN GLY 86 4.545% * 0.3452% (0.94 0.02 0.02) = 0.345% HG LEU 71 - HN GLY 86 4.545% * 0.3208% (0.87 0.02 0.02) = 0.321% QD1 LEU 68 - HN GLY 86 4.545% * 0.2170% (0.59 0.02 0.02) = 0.217% QD2 LEU 37 - HN GLY 86 4.545% * 0.1882% (0.51 0.02 0.02) = 0.188% HG LEU 71 - HN GLY 64 4.545% * 0.1236% (0.34 0.02 0.02) = 0.124% QD1 LEU 68 - HN GLY 64 4.545% * 0.0836% (0.23 0.02 0.02) = 0.084% QD2 LEU 61 - HN GLY 86 4.545% * 0.0796% (0.22 0.02 0.02) = 0.080% QD2 LEU 37 - HN GLY 64 4.545% * 0.0725% (0.20 0.02 0.02) = 0.072% QD1 LEU 50 - HN GLY 64 4.545% * 0.0344% (0.09 0.02 0.02) = 0.034% Peak 1189 (1.39, 8.18, 110.89 ppm): 12 chemical-shift based assignments, quality = 0.553, support = 1.28, residual support = 14.1: QG2 THR 10 - HN GLY 86 8.333% * 29.8338% (0.95 0.81 0.17) = 29.834% kept QG2 THR 10 - HN GLY 64 8.333% * 28.1709% (0.37 2.00 0.98) = 28.171% kept HG LEU 28 - HN GLY 86 8.333% * 18.7642% (0.67 0.73 0.51) = 18.764% kept HG LEU 28 - HN GLY 64 8.333% * 12.3108% (0.26 1.24 93.83) = 12.311% kept QB ALA 65 - HN GLY 64 8.333% * 8.6092% (0.10 2.13 25.16) = 8.609% kept QG LYS+ 119 - HN GLY 86 8.333% * 0.7535% (0.98 0.02 0.02) = 0.754% HB2 ARG+ 74 - HN GLY 86 8.333% * 0.5759% (0.75 0.02 0.02) = 0.576% QG LYS+ 119 - HN GLY 64 8.333% * 0.2902% (0.38 0.02 0.02) = 0.290% HB2 ARG+ 74 - HN GLY 64 8.333% * 0.2218% (0.29 0.02 0.02) = 0.222% QB ALA 65 - HN GLY 86 8.333% * 0.2095% (0.27 0.02 0.02) = 0.210% HB3 LEU 7 - HN GLY 86 8.333% * 0.1879% (0.24 0.02 0.02) = 0.188% HB3 LEU 7 - HN GLY 64 8.333% * 0.0724% (0.09 0.02 0.02) = 0.072% Peak 1190 (0.51, 8.18, 110.89 ppm): 2 chemical-shift based assignments, quality = 0.545, support = 3.11, residual support = 64.4: QD1 LEU 28 - HN GLY 64 50.000% * 68.4325% (0.36 4.20 93.83) = 68.433% kept QD1 LEU 28 - HN GLY 86 50.000% * 31.5675% (0.94 0.75 0.51) = 31.567% kept Peak 1191 (7.99, 8.18, 110.89 ppm): 8 chemical-shift based assignments, quality = 0.374, support = 4.02, residual support = 23.5: T HN ALA 65 - HN GLY 64 12.500% * 93.5962% (0.36 10.00 4.28 25.16) = 93.596% kept HD21 ASN 12 - HN GLY 86 12.500% * 3.5137% (0.55 1.00 0.48 0.02) = 3.514% kept T HN ALA 65 - HN GLY 86 12.500% * 2.4301% (0.92 10.00 0.02 0.02) = 2.430% kept HN ALA 24 - HN GLY 86 12.500% * 0.1765% (0.67 1.00 0.02 0.02) = 0.176% HN LYS+ 109 - HN GLY 86 12.500% * 0.1152% (0.44 1.00 0.02 0.02) = 0.115% HN ALA 24 - HN GLY 64 12.500% * 0.0680% (0.26 1.00 0.02 0.02) = 0.068% HD21 ASN 12 - HN GLY 64 12.500% * 0.0560% (0.21 1.00 0.02 0.02) = 0.056% HN LYS+ 109 - HN GLY 64 12.500% * 0.0444% (0.17 1.00 0.02 0.02) = 0.044% Peak 1193 (6.63, 7.44, 110.47 ppm): 1 chemical-shift based assignment, quality = 0.784, support = 2.44, residual support = 150.7: O T HE22 GLN 49 - HE21 GLN 49 100.000% *100.0000% (0.78 10.0 10.00 2.44 150.67) = 100.000% kept Peak 1194 (2.04, 7.44, 110.47 ppm): 13 chemical-shift based assignments, quality = 0.753, support = 4.07, residual support = 143.7: O HG3 GLN 49 - HE21 GLN 49 7.692% * 95.3473% (0.77 10.0 4.25 150.67) = 95.347% kept HB ILE 79 - HE21 GLN 49 7.692% * 3.0085% (0.65 1.0 0.75 1.56) = 3.008% kept QB MET 18 - HE21 GLN 49 7.692% * 0.8032% (0.75 1.0 0.17 0.14) = 0.803% HB VAL 97 - HE21 GLN 49 7.692% * 0.4212% (0.81 1.0 0.08 0.02) = 0.421% QG MET 96 - HE21 GLN 49 7.692% * 0.1008% (0.81 1.0 0.02 0.02) = 0.101% HB VAL 114 - HE21 GLN 49 7.692% * 0.0874% (0.70 1.0 0.02 0.02) = 0.087% QB LYS+ 99 - HE21 GLN 49 7.692% * 0.0807% (0.65 1.0 0.02 0.02) = 0.081% HG3 GLU- 60 - HE21 GLN 49 7.692% * 0.0452% (0.36 1.0 0.02 0.98) = 0.045% HG3 MET 46 - HE21 GLN 49 7.692% * 0.0280% (0.23 1.0 0.02 0.93) = 0.028% HB3 LYS+ 34 - HE21 GLN 49 7.692% * 0.0224% (0.18 1.0 0.02 0.02) = 0.022% HB2 GLN 56 - HE21 GLN 49 7.692% * 0.0199% (0.16 1.0 0.02 0.24) = 0.020% HB2 LEU 31 - HE21 GLN 49 7.692% * 0.0177% (0.14 1.0 0.02 0.26) = 0.018% HB VAL 38 - HE21 GLN 49 7.692% * 0.0177% (0.14 1.0 0.02 0.02) = 0.018% Peak 1195 (2.23, 7.44, 110.47 ppm): 5 chemical-shift based assignments, quality = 0.715, support = 3.53, residual support = 142.9: O HG2 GLN 49 - HE21 GLN 49 20.000% * 94.8464% (0.73 10.0 3.67 150.67) = 94.846% kept HG2 PRO 23 - HE21 GLN 49 20.000% * 4.1993% (0.56 1.0 1.16 0.54) = 4.199% kept HG2 MET 46 - HE21 GLN 49 20.000% * 0.8212% (0.70 1.0 0.18 0.93) = 0.821% QG GLU- 94 - HE21 GLN 49 20.000% * 0.1037% (0.80 1.0 0.02 0.02) = 0.104% HG3 GLU- 36 - HE21 GLN 49 20.000% * 0.0294% (0.23 1.0 0.02 0.02) = 0.029% Peak 1196 (0.71, 7.44, 110.47 ppm): 6 chemical-shift based assignments, quality = 0.809, support = 1.37, residual support = 14.1: QD1 LEU 57 - HE21 GLN 49 16.667% * 41.6969% (0.81 2.09 32.88) = 41.697% kept QG2 VAL 4 - HE21 GLN 49 16.667% * 20.8586% (0.81 1.05 0.78) = 20.859% kept QG1 VAL 4 - HE21 GLN 49 16.667% * 20.5095% (0.81 1.04 0.78) = 20.509% kept QG2 VAL 73 - HE21 GLN 49 16.667% * 9.3070% (0.81 0.47 0.02) = 9.307% kept QD1 ILE 79 - HE21 GLN 49 16.667% * 7.3386% (0.81 0.37 1.56) = 7.339% kept QG1 VAL 82 - HE21 GLN 49 16.667% * 0.2894% (0.59 0.02 2.70) = 0.289% Peak 1197 (0.14, 7.44, 110.47 ppm): 1 chemical-shift based assignment, quality = 0.558, support = 4.2, residual support = 32.9: QD2 LEU 57 - HE21 GLN 49 100.000% *100.0000% (0.56 4.20 32.88) = 100.000% kept Peak 1198 (7.43, 7.44, 110.47 ppm): 1 diagonal assignment: HE21 GLN 49 - HE21 GLN 49 (0.78) kept Peak 1199 (1.61, 7.44, 110.47 ppm): 13 chemical-shift based assignments, quality = 0.588, support = 3.1, residual support = 79.6: HB3 GLN 49 - HE21 GLN 49 7.692% * 49.9171% (0.62 4.44 150.67) = 49.917% kept HB3 LYS+ 58 - HE21 GLN 49 7.692% * 26.9200% (0.73 2.04 2.00) = 26.920% kept HB2 LEU 57 - HE21 GLN 49 7.692% * 11.0444% (0.28 2.20 32.88) = 11.044% kept QG2 THR 10 - HE21 GLN 49 7.692% * 7.7777% (0.58 0.74 2.44) = 7.778% kept QD LYS+ 58 - HE21 GLN 49 7.692% * 3.2870% (0.16 1.13 2.00) = 3.287% kept HB3 LEU 37 - HE21 GLN 49 7.692% * 0.2884% (0.80 0.02 0.02) = 0.288% QD LYS+ 66 - HE21 GLN 49 7.692% * 0.2356% (0.65 0.02 0.02) = 0.236% HB VAL 73 - HE21 GLN 49 7.692% * 0.1548% (0.43 0.02 0.02) = 0.155% HD3 LYS+ 34 - HE21 GLN 49 7.692% * 0.1004% (0.28 0.02 0.02) = 0.100% HG2 LYS+ 34 - HE21 GLN 49 7.692% * 0.0818% (0.23 0.02 0.02) = 0.082% QB ARG+ 115 - HE21 GLN 49 7.692% * 0.0818% (0.23 0.02 0.02) = 0.082% HG2 ARG+ 47 - HE21 GLN 49 7.692% * 0.0655% (0.18 0.02 2.98) = 0.066% HB2 ARG+ 47 - HE21 GLN 49 7.692% * 0.0454% (0.13 0.02 2.98) = 0.045% Peak 1201 (1.87, 7.44, 110.47 ppm): 11 chemical-shift based assignments, quality = 0.665, support = 1.36, residual support = 1.1: HB2 LYS+ 58 - HE21 GLN 49 9.091% * 47.2563% (0.59 2.39 2.00) = 47.256% kept QB GLU- 60 - HE21 GLN 49 9.091% * 15.5266% (0.77 0.60 0.98) = 15.527% kept QB GLU- 98 - HE21 GLN 49 9.091% * 10.1989% (0.78 0.39 0.02) = 10.199% kept HB2 LYS+ 69 - HE21 GLN 49 9.091% * 9.6692% (0.78 0.37 0.02) = 9.669% kept HB VAL 39 - HE21 GLN 49 9.091% * 8.6909% (0.70 0.37 0.02) = 8.691% kept QB GLU- 89 - HE21 GLN 49 9.091% * 7.6569% (0.65 0.35 0.02) = 7.657% kept QB GLU- 101 - HE21 GLN 49 9.091% * 0.3521% (0.53 0.02 0.02) = 0.352% HG3 PRO 17 - HE21 GLN 49 9.091% * 0.2043% (0.30 0.02 0.02) = 0.204% QB LYS+ 32 - HE21 GLN 49 9.091% * 0.1856% (0.28 0.02 0.02) = 0.186% HB VAL 82 - HE21 GLN 49 9.091% * 0.1856% (0.28 0.02 2.70) = 0.186% HB3 LYS+ 33 - HE21 GLN 49 9.091% * 0.0737% (0.11 0.02 0.02) = 0.074% Peak 1204 (2.37, 7.44, 110.47 ppm): 2 chemical-shift based assignments, quality = 0.25, support = 0.978, residual support = 0.966: HG2 GLU- 60 - HE21 GLN 49 50.000% * 98.7214% (0.25 0.99 0.98) = 98.721% kept HB3 ASP- 55 - HE21 GLN 49 50.000% * 1.2786% (0.16 0.02 0.02) = 1.279% kept Peak 1205 (7.43, 6.64, 110.46 ppm): 3 chemical-shift based assignments, quality = 0.876, support = 2.44, residual support = 150.4: O HE21 GLN 49 - HE22 GLN 49 33.333% * 99.8442% (0.88 10.0 2.44 150.67) = 99.844% kept HZ2 TRP 117 - HE22 GLN 49 33.333% * 0.0940% (0.83 1.0 0.02 0.02) = 0.094% HN MET 26 - HE22 GLN 49 33.333% * 0.0618% (0.54 1.0 0.02 0.02) = 0.062% Peak 1206 (2.03, 6.64, 110.46 ppm): 14 chemical-shift based assignments, quality = 0.809, support = 4.17, residual support = 147.5: O HG3 GLN 49 - HE22 GLN 49 7.143% * 97.8687% (0.83 10.0 4.26 150.67) = 97.869% kept QB MET 18 - HE22 GLN 49 7.143% * 0.8657% (0.85 1.0 0.17 0.14) = 0.866% HB VAL 97 - HE22 GLN 49 7.143% * 0.4601% (0.89 1.0 0.09 0.02) = 0.460% HB ILE 79 - HE22 GLN 49 7.143% * 0.3377% (0.75 1.0 0.08 1.56) = 0.338% QG MET 96 - HE22 GLN 49 7.143% * 0.1058% (0.89 1.0 0.02 0.02) = 0.106% HB VAL 114 - HE22 GLN 49 7.143% * 0.0951% (0.80 1.0 0.02 0.02) = 0.095% QB LYS+ 99 - HE22 GLN 49 7.143% * 0.0886% (0.75 1.0 0.02 0.02) = 0.089% HG3 GLU- 60 - HE22 GLN 49 7.143% * 0.0516% (0.44 1.0 0.02 0.98) = 0.052% HG3 MET 46 - HE22 GLN 49 7.143% * 0.0327% (0.28 1.0 0.02 0.93) = 0.033% HB3 LYS+ 34 - HE22 GLN 49 7.143% * 0.0264% (0.22 1.0 0.02 0.02) = 0.026% HB2 GLN 56 - HE22 GLN 49 7.143% * 0.0186% (0.16 1.0 0.02 0.24) = 0.019% HB ILE 9 - HE22 GLN 49 7.143% * 0.0164% (0.14 1.0 0.02 0.02) = 0.016% HB2 LEU 31 - HE22 GLN 49 7.143% * 0.0164% (0.14 1.0 0.02 0.26) = 0.016% HB VAL 38 - HE22 GLN 49 7.143% * 0.0164% (0.14 1.0 0.02 0.02) = 0.016% Peak 1207 (6.63, 6.64, 110.46 ppm): 1 diagonal assignment: HE22 GLN 49 - HE22 GLN 49 (0.86) kept Peak 1208 (2.23, 6.64, 110.46 ppm): 6 chemical-shift based assignments, quality = 0.715, support = 3.59, residual support = 145.2: O HG2 GLN 49 - HE22 GLN 49 16.667% * 93.2214% (0.75 10.0 3.68 150.67) = 93.221% kept HB2 GLN 49 - HE22 GLN 49 16.667% * 3.1618% (0.12 1.0 4.19 150.67) = 3.162% kept HG2 PRO 23 - HE22 GLN 49 16.667% * 2.5584% (0.54 1.0 0.76 0.54) = 2.558% kept HG2 MET 46 - HE22 GLN 49 16.667% * 0.9222% (0.83 1.0 0.18 0.93) = 0.922% QG GLU- 94 - HE22 GLN 49 16.667% * 0.1114% (0.89 1.0 0.02 0.02) = 0.111% HG3 GLU- 36 - HE22 GLN 49 16.667% * 0.0248% (0.20 1.0 0.02 0.02) = 0.025% Peak 1209 (0.14, 6.64, 110.46 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.2, residual support = 32.9: QD2 LEU 57 - HE22 GLN 49 100.000% *100.0000% (0.68 5.20 32.88) = 100.000% kept Peak 1210 (0.70, 6.64, 110.46 ppm): 6 chemical-shift based assignments, quality = 0.836, support = 1.61, residual support = 16.3: QD1 LEU 57 - HE22 GLN 49 16.667% * 48.1253% (0.85 2.40 32.88) = 48.125% kept QG2 VAL 4 - HE22 GLN 49 16.667% * 20.7908% (0.85 1.04 0.78) = 20.791% kept QG1 VAL 4 - HE22 GLN 49 16.667% * 19.7853% (0.80 1.04 0.78) = 19.785% kept QD1 ILE 79 - HE22 GLN 49 16.667% * 8.5316% (0.85 0.42 1.56) = 8.532% kept QG2 VAL 73 - HE22 GLN 49 16.667% * 2.3861% (0.86 0.12 0.02) = 2.386% kept QG1 VAL 82 - HE22 GLN 49 16.667% * 0.3808% (0.80 0.02 2.70) = 0.381% Peak 1211 (1.60, 6.64, 110.46 ppm): 11 chemical-shift based assignments, quality = 0.78, support = 3.06, residual support = 79.5: HB3 GLN 49 - HE22 GLN 49 9.091% * 49.7179% (0.89 4.42 150.67) = 49.718% kept HB3 LYS+ 58 - HE22 GLN 49 9.091% * 23.2709% (0.77 2.41 2.00) = 23.271% kept HB2 LEU 57 - HE22 GLN 49 9.091% * 11.5510% (0.65 1.41 32.88) = 11.551% kept QD LYS+ 58 - HE22 GLN 49 9.091% * 7.4531% (0.47 1.26 2.00) = 7.453% kept QG2 THR 10 - HE22 GLN 49 9.091% * 6.1925% (0.66 0.74 2.44) = 6.193% kept HG2 ARG+ 47 - HE22 GLN 49 9.091% * 1.1192% (0.51 0.18 2.98) = 1.119% kept QD LYS+ 66 - HE22 GLN 49 9.091% * 0.2255% (0.90 0.02 0.02) = 0.226% HB3 LEU 37 - HE22 GLN 49 9.091% * 0.2023% (0.80 0.02 0.02) = 0.202% QB ARG+ 115 - HE22 GLN 49 9.091% * 0.1459% (0.58 0.02 0.02) = 0.146% HG3 LYS+ 34 - HE22 GLN 49 9.091% * 0.0769% (0.31 0.02 0.02) = 0.077% HB VAL 73 - HE22 GLN 49 9.091% * 0.0446% (0.18 0.02 0.02) = 0.045% Peak 1217 (1.88, 6.64, 110.46 ppm): 11 chemical-shift based assignments, quality = 0.687, support = 1.21, residual support = 1.05: HB2 LYS+ 58 - HE22 GLN 49 9.091% * 43.7220% (0.54 2.19 2.00) = 43.722% kept QB GLU- 60 - HE22 GLN 49 9.091% * 17.2381% (0.78 0.60 0.98) = 17.238% kept HB2 LYS+ 69 - HE22 GLN 49 9.091% * 13.9838% (0.80 0.47 0.02) = 13.984% kept QB GLU- 98 - HE22 GLN 49 9.091% * 12.3597% (0.89 0.38 0.02) = 12.360% kept HB VAL 39 - HE22 GLN 49 9.091% * 10.9621% (0.85 0.35 0.02) = 10.962% kept QB GLU- 89 - HE22 GLN 49 9.091% * 0.5901% (0.80 0.02 0.02) = 0.590% QB GLU- 101 - HE22 GLN 49 9.091% * 0.5029% (0.68 0.02 0.02) = 0.503% HG3 PRO 17 - HE22 GLN 49 9.091% * 0.1830% (0.25 0.02 0.02) = 0.183% QB LYS+ 32 - HE22 GLN 49 9.091% * 0.1641% (0.22 0.02 0.02) = 0.164% HB VAL 82 - HE22 GLN 49 9.091% * 0.1641% (0.22 0.02 2.70) = 0.164% HB3 LYS+ 33 - HE22 GLN 49 9.091% * 0.1302% (0.18 0.02 0.02) = 0.130% Peak 1220 (4.42, 8.18, 110.29 ppm): 8 chemical-shift based assignments, quality = 0.854, support = 3.74, residual support = 13.0: O HA TYR 107 - HN GLY 108 12.500% * 99.1668% (0.86 10.0 3.77 13.14) = 99.167% kept HA SER 103 - HN GLY 108 12.500% * 0.4408% (0.86 1.0 0.09 0.02) = 0.441% HA SER 113 - HN GLY 108 12.500% * 0.0974% (0.85 1.0 0.02 0.02) = 0.097% HB THR 42 - HN GLY 108 12.500% * 0.0891% (0.77 1.0 0.02 0.02) = 0.089% HA1 GLY 59 - HN GLY 108 12.500% * 0.0603% (0.52 1.0 0.02 0.02) = 0.060% HA GLN 56 - HN GLY 108 12.500% * 0.0563% (0.49 1.0 0.02 0.02) = 0.056% HA ASP- 30 - HN GLY 108 12.500% * 0.0484% (0.42 1.0 0.02 0.02) = 0.048% HA TYR 77 - HN GLY 108 12.500% * 0.0409% (0.35 1.0 0.02 0.02) = 0.041% Peak 1221 (8.18, 8.18, 110.29 ppm): 1 diagonal assignment: HN GLY 108 - HN GLY 108 (0.80) kept Peak 1229 (4.80, 8.18, 110.29 ppm): 2 chemical-shift based assignments, quality = 0.604, support = 0.195, residual support = 0.071: HA GLN 49 - HN GLY 108 50.000% * 63.7658% (0.86 0.11 0.02) = 63.766% kept HA ASN 12 - HN GLY 108 50.000% * 36.2342% (0.15 0.35 0.16) = 36.234% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1231 (8.42, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.803, support = 3.95, residual support = 17.1: T HN ALA 13 - HN THR 14 25.000% * 81.5459% (0.86 10.00 4.68 20.88) = 81.546% kept T HN ARG+ 110 - HN THR 14 25.000% * 18.3301% (0.54 10.00 0.72 0.31) = 18.330% kept HN SER 95 - HN THR 14 25.000% * 0.0828% (0.88 1.00 0.02 0.02) = 0.083% HN GLU- 98 - HN THR 14 25.000% * 0.0411% (0.44 1.00 0.02 0.02) = 0.041% Peak 1232 (7.32, 7.32, 110.15 ppm): 1 diagonal assignment: HN THR 14 - HN THR 14 (0.89) kept Peak 1233 (1.42, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.86, support = 3.25, residual support = 17.0: QB ALA 13 - HN THR 14 11.111% * 81.4942% (0.88 3.84 20.88) = 81.494% kept QG2 THR 10 - HN THR 14 11.111% * 16.3429% (0.89 0.76 0.02) = 16.343% kept HG2 LYS+ 58 - HN THR 14 11.111% * 0.4332% (0.89 0.02 0.02) = 0.433% HG2 LYS+ 66 - HN THR 14 11.111% * 0.4246% (0.88 0.02 0.02) = 0.425% HG3 LYS+ 66 - HN THR 14 11.111% * 0.4180% (0.86 0.02 0.02) = 0.418% HB2 ARG+ 74 - HN THR 14 11.111% * 0.3238% (0.18 0.08 0.02) = 0.324% QB ALA 65 - HN THR 14 11.111% * 0.2802% (0.58 0.02 0.02) = 0.280% HG13 ILE 9 - HN THR 14 11.111% * 0.1626% (0.34 0.02 0.02) = 0.163% HG2 ARG+ 78 - HN THR 14 11.111% * 0.1204% (0.25 0.02 0.02) = 0.120% Peak 1234 (4.50, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.725, support = 3.11, residual support = 14.7: O HA THR 14 - HN THR 14 11.111% * 65.8921% (0.88 10.0 3.03 13.11) = 65.892% kept O HA ALA 13 - HN THR 14 11.111% * 27.6363% (0.37 10.0 3.53 20.88) = 27.636% kept HB THR 11 - HN THR 14 11.111% * 6.2044% (0.75 1.0 2.21 4.28) = 6.204% kept HA MET 96 - HN THR 14 11.111% * 0.0666% (0.89 1.0 0.02 0.02) = 0.067% HA ASP- 93 - HN THR 14 11.111% * 0.0636% (0.85 1.0 0.02 0.02) = 0.064% HA ASP- 90 - HN THR 14 11.111% * 0.0583% (0.78 1.0 0.02 0.02) = 0.058% HA THR 62 - HN THR 14 11.111% * 0.0488% (0.65 1.0 0.02 0.02) = 0.049% HA PRO 23 - HN THR 14 11.111% * 0.0207% (0.28 1.0 0.02 0.02) = 0.021% HA ASP- 44 - HN THR 14 11.111% * 0.0091% (0.12 1.0 0.02 0.38) = 0.009% Peak 1235 (1.12, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.72, support = 2.68, residual support = 9.36: QG2 THR 14 - HN THR 14 11.111% * 64.7174% (0.89 3.13 13.11) = 64.717% kept QG2 THR 11 - HN THR 14 11.111% * 20.3784% (0.30 2.86 4.28) = 20.378% kept HB3 LEU 68 - HN THR 14 11.111% * 8.1079% (0.85 0.41 0.02) = 8.108% kept QG2 THR 10 - HN THR 14 11.111% * 5.3153% (0.30 0.76 0.02) = 5.315% kept QG2 THR 2 - HN THR 14 11.111% * 0.4166% (0.89 0.02 0.02) = 0.417% HB3 LYS+ 20 - HN THR 14 11.111% * 0.4092% (0.88 0.02 0.02) = 0.409% HG3 ARG+ 78 - HN THR 14 11.111% * 0.3949% (0.85 0.02 0.02) = 0.395% HG3 LYS+ 20 - HN THR 14 11.111% * 0.1872% (0.40 0.02 0.02) = 0.187% HG3 LYS+ 32 - HN THR 14 11.111% * 0.0731% (0.16 0.02 0.02) = 0.073% Peak 1236 (4.80, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.876, support = 0.428, residual support = 0.428: HA GLN 49 - HN THR 14 100.000% *100.0000% (0.88 0.43 0.43) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1237 (4.18, 7.32, 110.15 ppm): 9 chemical-shift based assignments, quality = 0.683, support = 2.51, residual support = 12.4: O HB THR 14 - HN THR 14 11.111% * 94.1874% (0.68 10.0 2.61 13.11) = 94.187% kept HA LEU 37 - HN THR 14 11.111% * 5.2612% (0.75 1.0 1.02 0.14) = 5.261% kept HA GLU- 89 - HN THR 14 11.111% * 0.1029% (0.75 1.0 0.02 0.02) = 0.103% HA THR 85 - HN THR 14 11.111% * 0.0942% (0.68 1.0 0.02 0.02) = 0.094% HA LYS+ 118 - HN THR 14 11.111% * 0.0895% (0.65 1.0 0.02 0.02) = 0.089% HA GLU- 98 - HN THR 14 11.111% * 0.0797% (0.58 1.0 0.02 0.02) = 0.080% HA VAL 84 - HN THR 14 11.111% * 0.0698% (0.51 1.0 0.02 0.02) = 0.070% HA1 GLY 76 - HN THR 14 11.111% * 0.0600% (0.44 1.0 0.02 0.02) = 0.060% HA THR 2 - HN THR 14 11.111% * 0.0553% (0.40 1.0 0.02 0.02) = 0.055% Peak 1239 (4.41, 7.32, 110.15 ppm): 8 chemical-shift based assignments, quality = 0.68, support = 0.747, residual support = 1.53: HB THR 42 - HN THR 14 12.500% * 55.9337% (0.82 0.91 2.56) = 55.934% kept HA TYR 107 - HN THR 14 12.500% * 26.9037% (0.58 0.63 0.24) = 26.904% kept HA ARG+ 110 - HN THR 14 12.500% * 9.8442% (0.20 0.67 0.31) = 9.844% kept HA ASP- 70 - HN THR 14 12.500% * 2.7215% (0.47 0.08 0.02) = 2.721% kept HA1 GLY 59 - HN THR 14 12.500% * 1.3172% (0.89 0.02 0.02) = 1.317% kept HA GLN 56 - HN THR 14 12.500% * 1.3026% (0.88 0.02 0.02) = 1.303% kept HA SER 113 - HN THR 14 12.500% * 1.0642% (0.72 0.02 0.02) = 1.064% kept HA SER 103 - HN THR 14 12.500% * 0.9129% (0.61 0.02 0.02) = 0.913% Peak 1240 (8.03, 7.32, 110.15 ppm): 5 chemical-shift based assignments, quality = 0.652, support = 0.731, residual support = 0.319: HN ASP- 44 - HN THR 14 20.000% * 60.9530% (0.82 0.71 0.38) = 60.953% kept HN LYS+ 109 - HN THR 14 20.000% * 33.6340% (0.37 0.88 0.26) = 33.634% kept HN LYS+ 92 - HN THR 14 20.000% * 4.6288% (0.54 0.08 0.02) = 4.629% kept HN ALA 24 - HN THR 14 20.000% * 0.4152% (0.20 0.02 0.02) = 0.415% HN VAL 114 - HN THR 14 20.000% * 0.3691% (0.18 0.02 0.02) = 0.369% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1242 (5.66, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.276, support = 1.53, residual support = 1.53: HA HIS 80 - HN THR 14 100.000% *100.0000% (0.28 1.53 1.53) = 100.000% kept Peak 1244 (0.97, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.734, support = 0.88, residual support = 0.479: QG2 VAL 43 - HN THR 14 25.000% * 69.1516% (0.85 0.99 0.62) = 69.152% kept QG2 THR 41 - HN THR 14 25.000% * 28.1607% (0.51 0.68 0.17) = 28.161% kept HG3 ARG+ 74 - HN THR 14 25.000% * 2.0835% (0.34 0.08 0.02) = 2.083% kept HG LEU 57 - HN THR 14 25.000% * 0.6042% (0.37 0.02 0.02) = 0.604% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1245 (4.54, 7.71, 110.13 ppm): 8 chemical-shift based assignments, quality = 0.856, support = 2.72, residual support = 12.9: O HA THR 41 - HN THR 42 12.500% * 98.6350% (0.87 10.0 2.76 13.09) = 98.635% kept HA SER 45 - HN THR 42 12.500% * 0.5258% (0.85 1.0 0.11 2.22) = 0.526% HB THR 10 - HN THR 42 12.500% * 0.4626% (0.54 1.0 0.15 0.02) = 0.463% HA PHE 91 - HN THR 42 12.500% * 0.0986% (0.87 1.0 0.02 0.02) = 0.099% HA LYS+ 20 - HN THR 42 12.500% * 0.0952% (0.84 1.0 0.02 0.02) = 0.095% HA TYR 100 - HN THR 42 12.500% * 0.0873% (0.77 1.0 0.02 0.02) = 0.087% HA PRO 23 - HN THR 42 12.500% * 0.0731% (0.64 1.0 0.02 0.02) = 0.073% HB THR 11 - HN THR 42 12.500% * 0.0224% (0.20 1.0 0.02 0.02) = 0.022% Peak 1246 (1.19, 7.71, 110.13 ppm): 7 chemical-shift based assignments, quality = 0.789, support = 2.56, residual support = 4.95: QG2 THR 42 - HN THR 42 14.286% * 76.8646% (0.82 3.21 6.44) = 76.865% kept HG13 ILE 48 - HN THR 42 14.286% * 8.8791% (0.88 0.34 0.02) = 8.879% kept QG2 THR 10 - HN THR 42 14.286% * 7.8440% (0.44 0.60 0.02) = 7.844% kept QG LYS+ 118 - HN THR 42 14.286% * 5.9996% (0.79 0.26 0.02) = 6.000% kept HB3 LEU 57 - HN THR 42 14.286% * 0.1947% (0.33 0.02 0.02) = 0.195% QG2 THR 111 - HN THR 42 14.286% * 0.1155% (0.20 0.02 0.02) = 0.115% HG2 ARG+ 74 - HN THR 42 14.286% * 0.1026% (0.18 0.02 0.02) = 0.103% Peak 1247 (3.87, 7.71, 110.13 ppm): 12 chemical-shift based assignments, quality = 0.78, support = 2.31, residual support = 7.83: HB THR 41 - HN THR 42 8.333% * 57.8317% (0.89 2.97 13.09) = 57.832% kept HA VAL 39 - HN THR 42 8.333% * 26.8664% (0.88 1.39 0.69) = 26.866% kept HA LYS+ 33 - HN THR 42 8.333% * 9.1547% (0.20 2.11 0.44) = 9.155% kept HA VAL 38 - HN THR 42 8.333% * 2.9333% (0.16 0.86 0.02) = 2.933% kept HB3 SER 45 - HN THR 42 8.333% * 1.5318% (0.64 0.11 2.22) = 1.532% kept QB SER 95 - HN THR 42 8.333% * 0.3896% (0.89 0.02 0.02) = 0.390% HA1 GLY 108 - HN THR 42 8.333% * 0.3494% (0.79 0.02 0.02) = 0.349% HB3 SER 67 - HN THR 42 8.333% * 0.3254% (0.74 0.02 0.02) = 0.325% HA LEU 68 - HN THR 42 8.333% * 0.2829% (0.64 0.02 0.02) = 0.283% HD2 PRO 17 - HN THR 42 8.333% * 0.1462% (0.33 0.02 0.02) = 0.146% QB SER 103 - HN THR 42 8.333% * 0.1203% (0.27 0.02 0.02) = 0.120% HA1 GLY 64 - HN THR 42 8.333% * 0.0682% (0.16 0.02 0.02) = 0.068% Peak 1248 (7.71, 7.71, 110.13 ppm): 1 diagonal assignment: HN THR 42 - HN THR 42 (0.89) kept Peak 1249 (0.97, 7.71, 110.13 ppm): 4 chemical-shift based assignments, quality = 0.704, support = 2.63, residual support = 15.7: QG2 THR 41 - HN THR 42 25.000% * 53.9950% (0.61 3.43 13.09) = 53.995% kept QG2 VAL 43 - HN THR 42 25.000% * 41.4979% (0.88 1.83 20.74) = 41.498% kept HG LEU 57 - HN THR 42 25.000% * 2.3727% (0.27 0.34 0.02) = 2.373% kept HG3 ARG+ 74 - HN THR 42 25.000% * 2.1344% (0.25 0.34 0.02) = 2.134% kept Peak 1250 (4.08, 7.71, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.366, support = 1.94, residual support = 1.09: HA1 GLY 40 - HN THR 42 16.667% * 64.5469% (0.25 2.89 1.41) = 64.547% kept HB THR 106 - HN THR 42 16.667% * 12.8967% (0.54 0.26 0.02) = 12.897% kept HA THR 106 - HN THR 42 16.667% * 12.2473% (0.50 0.27 0.02) = 12.247% kept HB2 SER 45 - HN THR 42 16.667% * 7.7977% (0.79 0.11 2.22) = 7.798% kept HA1 GLY 25 - HN THR 42 16.667% * 1.6023% (0.88 0.02 0.02) = 1.602% kept HA LYS+ 120 - HN THR 42 16.667% * 0.9092% (0.50 0.02 0.02) = 0.909% Peak 1251 (8.90, 7.71, 110.13 ppm): 2 chemical-shift based assignments, quality = 0.793, support = 3.93, residual support = 20.7: HN VAL 43 - HN THR 42 50.000% * 99.8071% (0.79 3.94 20.74) = 99.807% kept HN LEU 7 - HN THR 42 50.000% * 0.1929% (0.30 0.02 0.02) = 0.193% Peak 1253 (7.31, 7.71, 110.13 ppm): 4 chemical-shift based assignments, quality = 0.623, support = 2.93, residual support = 6.29: HN THR 14 - HN THR 42 25.000% * 61.1125% (0.82 2.57 2.56) = 61.112% kept HN THR 41 - HN THR 42 25.000% * 36.0617% (0.33 3.72 13.09) = 36.062% kept HN VAL 38 - HN THR 42 25.000% * 2.6666% (0.14 0.67 0.02) = 2.667% kept HE1 HIS 80 - HN THR 42 25.000% * 0.1592% (0.27 0.02 0.02) = 0.159% Peak 1254 (0.83, 7.71, 110.13 ppm): 10 chemical-shift based assignments, quality = 0.575, support = 1.41, residual support = 0.53: QG2 VAL 39 - HN THR 42 10.000% * 51.7491% (0.57 1.87 0.69) = 51.749% kept HG LEU 71 - HN THR 42 10.000% * 27.0266% (0.87 0.64 0.51) = 27.027% kept QD2 LEU 37 - HN THR 42 10.000% * 14.9881% (0.18 1.77 0.21) = 14.988% kept QG2 ILE 9 - HN THR 42 10.000% * 1.9658% (0.54 0.08 0.02) = 1.966% kept QD1 ILE 9 - HN THR 42 10.000% * 1.5789% (0.43 0.08 0.02) = 1.579% kept QG2 ILE 79 - HN THR 42 10.000% * 0.7673% (0.79 0.02 0.02) = 0.767% QG2 VAL 84 - HN THR 42 10.000% * 0.7421% (0.77 0.02 0.02) = 0.742% QG1 VAL 84 - HN THR 42 10.000% * 0.4844% (0.50 0.02 0.02) = 0.484% QD2 LEU 61 - HN THR 42 10.000% * 0.4844% (0.50 0.02 0.02) = 0.484% QD1 LEU 68 - HN THR 42 10.000% * 0.2133% (0.22 0.02 0.02) = 0.213% Peak 1258 (1.76, 7.71, 110.13 ppm): 11 chemical-shift based assignments, quality = 0.688, support = 1.61, residual support = 0.832: HD2 LYS+ 34 - HN THR 42 9.091% * 27.7346% (0.74 1.81 2.07) = 27.735% kept HB3 LEU 71 - HN THR 42 9.091% * 27.1468% (0.77 1.71 0.51) = 27.147% kept HB2 LEU 37 - HN THR 42 9.091% * 24.5442% (0.57 2.07 0.21) = 24.544% kept QD1 LEU 71 - HN THR 42 9.091% * 13.3109% (0.89 0.73 0.51) = 13.311% kept QG2 THR 10 - HN THR 42 9.091% * 3.3873% (0.27 0.60 0.02) = 3.387% kept HD2 LYS+ 20 - HN THR 42 9.091% * 2.6658% (0.25 0.52 0.02) = 2.666% kept QB LYS+ 109 - HN THR 42 9.091% * 0.3655% (0.88 0.02 0.02) = 0.365% QB ARG+ 78 - HN THR 42 9.091% * 0.3630% (0.88 0.02 0.02) = 0.363% HB3 LYS+ 58 - HN THR 42 9.091% * 0.2264% (0.55 0.02 0.02) = 0.226% HB2 LEU 61 - HN THR 42 9.091% * 0.1642% (0.40 0.02 0.02) = 0.164% HB3 LYS+ 66 - HN THR 42 9.091% * 0.0913% (0.22 0.02 0.02) = 0.091% Peak 1259 (2.19, 7.71, 110.13 ppm): 13 chemical-shift based assignments, quality = 0.487, support = 4.34, residual support = 15.3: HG3 GLU- 36 - HN THR 42 7.692% * 44.0690% (0.43 5.36 17.64) = 44.069% kept HB2 GLU- 36 - HN THR 42 7.692% * 42.8601% (0.50 4.48 17.64) = 42.860% kept HB2 MET 26 - HN THR 42 7.692% * 9.3618% (0.88 0.56 0.02) = 9.362% kept HG2 PRO 23 - HN THR 42 7.692% * 0.9618% (0.14 0.37 0.02) = 0.962% HB2 LEU 68 - HN THR 42 7.692% * 0.3369% (0.88 0.02 0.02) = 0.337% HG3 GLU- 19 - HN THR 42 7.692% * 0.3369% (0.88 0.02 0.02) = 0.337% HG LEU 68 - HN THR 42 7.692% * 0.3346% (0.88 0.02 0.02) = 0.335% QG GLU- 89 - HN THR 42 7.692% * 0.3346% (0.88 0.02 0.02) = 0.335% QG GLU- 101 - HN THR 42 7.692% * 0.3258% (0.85 0.02 0.02) = 0.326% HG3 GLU- 3 - HN THR 42 7.692% * 0.3258% (0.85 0.02 0.02) = 0.326% HG2 GLU- 3 - HN THR 42 7.692% * 0.3258% (0.85 0.02 0.02) = 0.326% QG GLU- 98 - HN THR 42 7.692% * 0.3117% (0.82 0.02 0.02) = 0.312% HB ILE 48 - HN THR 42 7.692% * 0.1152% (0.30 0.02 0.02) = 0.115% Peak 1260 (4.56, 8.35, 109.39 ppm): 8 chemical-shift based assignments, quality = 0.82, support = 3.81, residual support = 24.0: HB THR 10 - HN THR 11 12.500% * 98.8265% (0.83 3.86 24.24) = 98.826% kept HA TYR 100 - HN THR 11 12.500% * 0.3471% (0.56 0.02 0.02) = 0.347% HA THR 41 - HN THR 11 12.500% * 0.2301% (0.37 0.02 0.02) = 0.230% HA ASP- 112 - HN THR 11 12.500% * 0.1365% (0.22 0.02 0.02) = 0.136% HA ASP- 105 - HN THR 11 12.500% * 0.1365% (0.22 0.02 0.02) = 0.136% HA PHE 91 - HN THR 11 12.500% * 0.1213% (0.20 0.02 0.02) = 0.121% HA SER 45 - HN THR 11 12.500% * 0.1074% (0.17 0.02 0.02) = 0.107% HA LYS+ 20 - HN THR 11 12.500% * 0.0946% (0.15 0.02 0.02) = 0.095% Peak 1261 (4.83, 8.35, 109.39 ppm): 5 chemical-shift based assignments, quality = 0.613, support = 3.63, residual support = 21.5: O HA THR 10 - HN THR 11 20.000% * 71.5100% (0.56 10.0 3.83 24.24) = 71.510% kept HA ASN 12 - HN THR 11 20.000% * 19.0265% (0.96 1.0 3.12 20.45) = 19.026% kept HA GLN 49 - HN THR 11 20.000% * 7.1746% (0.31 1.0 3.68 2.58) = 7.175% kept HA ILE 79 - HN THR 11 20.000% * 2.2718% (0.25 1.0 1.44 2.16) = 2.272% kept HA ASP- 54 - HN THR 11 20.000% * 0.0171% (0.13 1.0 0.02 0.02) = 0.017% Peak 1262 (1.09, 8.35, 109.39 ppm): 5 chemical-shift based assignments, quality = 0.485, support = 3.08, residual support = 15.3: QG2 THR 11 - HN THR 11 20.000% * 37.9067% (0.56 3.17 15.60) = 37.907% kept QB ALA 81 - HN THR 11 20.000% * 27.8388% (0.56 2.33 11.60) = 27.839% kept QG2 THR 10 - HN THR 11 20.000% * 25.2469% (0.25 4.71 24.24) = 25.247% kept HG3 LYS+ 20 - HN THR 11 20.000% * 5.7333% (0.45 0.61 0.02) = 5.733% kept HG3 LYS+ 32 - HN THR 11 20.000% * 3.2743% (0.80 0.19 0.02) = 3.274% kept Peak 1263 (8.35, 8.35, 109.39 ppm): 1 diagonal assignment: HN THR 11 - HN THR 11 (0.96) kept Peak 1264 (5.12, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.977, support = 4.76, residual support = 14.7: O HA THR 11 - HN THR 11 33.333% * 94.3546% (0.99 10.0 4.99 15.60) = 94.355% kept HA MET 46 - HN THR 11 33.333% * 4.0232% (0.83 1.0 1.02 0.02) = 4.023% kept HA PHE 51 - HN THR 11 33.333% * 1.6222% (0.48 1.0 0.70 0.45) = 1.622% kept Peak 1265 (7.30, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.64, support = 5.38, residual support = 8.56: HE1 HIS 80 - HN THR 11 33.333% * 69.3000% (0.68 6.42 10.57) = 69.300% kept HN THR 14 - HN THR 11 33.333% * 28.7189% (0.56 3.23 4.28) = 28.719% kept QE PHE 91 - HN THR 11 33.333% * 1.9811% (0.25 0.51 0.02) = 1.981% kept Peak 1266 (8.50, 8.35, 109.39 ppm): 3 chemical-shift based assignments, quality = 0.956, support = 3.6, residual support = 12.5: HN ASN 12 - HN THR 11 33.333% * 59.9301% (0.99 4.82 20.45) = 59.930% kept HN GLU- 60 - HN THR 11 33.333% * 21.2842% (0.89 1.90 0.52) = 21.284% kept HN LEU 68 - HN THR 11 33.333% * 18.7856% (0.92 1.63 0.44) = 18.786% kept Peak 1268 (2.03, 8.35, 109.39 ppm): 13 chemical-shift based assignments, quality = 0.817, support = 1.97, residual support = 1.69: HB ILE 79 - HN THR 11 7.692% * 33.4787% (0.99 2.63 2.16) = 33.479% kept QB MET 18 - HN THR 11 7.692% * 22.5289% (0.99 1.77 1.80) = 22.529% kept HG3 GLN 49 - HN THR 11 7.692% * 13.3271% (0.68 1.51 2.58) = 13.327% kept HG3 GLU- 60 - HN THR 11 7.692% * 12.9209% (0.76 1.32 0.52) = 12.921% kept HB ILE 9 - HN THR 11 7.692% * 11.5041% (0.34 2.63 1.32) = 11.504% kept HB VAL 114 - HN THR 11 7.692% * 3.7346% (0.99 0.29 0.02) = 3.735% kept QB LYS+ 99 - HN THR 11 7.692% * 0.9886% (0.99 0.08 0.02) = 0.989% HB VAL 97 - HN THR 11 7.692% * 0.9208% (0.92 0.08 0.02) = 0.921% QG MET 96 - HN THR 11 7.692% * 0.2226% (0.86 0.02 0.02) = 0.223% HG3 MET 46 - HN THR 11 7.692% * 0.1453% (0.56 0.02 0.02) = 0.145% HB3 LYS+ 34 - HN THR 11 7.692% * 0.1249% (0.48 0.02 0.02) = 0.125% QG MET 102 - HN THR 11 7.692% * 0.0640% (0.25 0.02 0.02) = 0.064% HB2 GLU- 19 - HN THR 11 7.692% * 0.0396% (0.15 0.02 0.02) = 0.040% Peak 1269 (1.20, 8.35, 109.39 ppm): 6 chemical-shift based assignments, quality = 0.542, support = 3.48, residual support = 16.4: QG2 THR 10 - HN THR 11 16.667% * 67.1784% (0.52 4.71 24.24) = 67.178% kept HG13 ILE 48 - HN THR 11 16.667% * 14.9850% (0.83 0.66 0.02) = 14.985% kept QG LYS+ 118 - HN THR 11 16.667% * 9.1175% (0.60 0.55 0.02) = 9.117% kept HB3 LEU 57 - HN THR 11 16.667% * 8.2836% (0.15 1.98 1.22) = 8.284% kept QG2 THR 42 - HN THR 11 16.667% * 0.3517% (0.64 0.02 0.02) = 0.352% QG2 THR 85 - HN THR 11 16.667% * 0.0839% (0.15 0.02 0.02) = 0.084% Peak 1270 (9.46, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.733, support = 4.66, residual support = 21.1: T HN THR 10 - HN THR 11 50.000% * 86.0566% (0.83 10.00 5.08 24.24) = 86.057% kept T HN LYS+ 58 - HN THR 11 50.000% * 13.9434% (0.13 10.00 2.07 1.74) = 13.943% kept Peak 1271 (5.64, 8.35, 109.39 ppm): 1 chemical-shift based assignment, quality = 0.974, support = 3.2, residual support = 10.6: HA HIS 80 - HN THR 11 100.000% *100.0000% (0.97 3.20 10.57) = 100.000% kept Peak 1272 (0.87, 8.35, 109.39 ppm): 10 chemical-shift based assignments, quality = 0.6, support = 1.4, residual support = 0.548: QD1 LEU 50 - HN THR 11 10.000% * 33.5326% (0.86 1.58 0.46) = 33.533% kept QD1 ILE 9 - HN THR 11 10.000% * 15.2627% (0.25 2.50 1.32) = 15.263% kept QD1 LEU 68 - HN THR 11 10.000% * 11.3888% (0.48 0.96 0.44) = 11.389% kept QG2 ILE 9 - HN THR 11 10.000% * 10.2552% (0.17 2.40 1.32) = 10.255% kept QD2 LEU 37 - HN THR 11 10.000% * 9.6864% (0.56 0.70 0.02) = 9.686% kept QD1 LEU 7 - HN THR 11 10.000% * 7.6473% (0.99 0.32 0.02) = 7.647% kept QG1 VAL 114 - HN THR 11 10.000% * 5.7812% (0.80 0.30 0.02) = 5.781% kept QG2 VAL 38 - HN THR 11 10.000% * 4.6491% (0.48 0.39 0.02) = 4.649% kept QG1 VAL 84 - HN THR 11 10.000% * 1.0414% (0.20 0.22 0.02) = 1.041% kept QG2 VAL 39 - HN THR 11 10.000% * 0.7553% (0.15 0.20 0.02) = 0.755% Peak 1273 (1.45, 8.35, 109.39 ppm): 8 chemical-shift based assignments, quality = 0.834, support = 3.29, residual support = 11.1: QG2 THR 10 - HN THR 11 12.500% * 42.4829% (0.99 4.71 24.24) = 42.483% kept HG13 ILE 9 - HN THR 11 12.500% * 22.1375% (0.89 2.73 1.32) = 22.137% kept HG12 ILE 79 - HN THR 11 12.500% * 12.9961% (0.60 2.37 2.16) = 12.996% kept HG2 ARG+ 78 - HN THR 11 12.500% * 12.2380% (0.96 1.40 0.19) = 12.238% kept HG2 LYS+ 58 - HN THR 11 12.500% * 4.1738% (0.17 2.63 1.74) = 4.174% kept QB ALA 13 - HN THR 11 12.500% * 3.6649% (0.25 1.62 3.12) = 3.665% kept HB3 LYS+ 58 - HN THR 11 12.500% * 2.2788% (0.15 1.69 1.74) = 2.279% kept HB2 LYS+ 21 - HN THR 11 12.500% * 0.0279% (0.15 0.02 0.02) = 0.028% Peak 1274 (7.92, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 0.36, residual support = 0.268: HN LYS+ 120 - HN THR 11 50.000% * 90.3817% (0.94 0.38 0.29) = 90.382% kept HN TRP 117 - HN THR 11 50.000% * 9.6183% (0.28 0.14 0.02) = 9.618% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1275 (3.94, 8.19, 109.14 ppm): 7 chemical-shift based assignments, quality = 0.458, support = 0.997, residual support = 0.491: O QA GLY 86 - HN GLY 87 14.286% * 50.7946% (0.47 10.0 1.00 0.50) = 50.795% kept O QA GLY 87 - HN GLY 87 14.286% * 48.9115% (0.45 10.0 1.00 0.48) = 48.911% kept HA GLU- 36 - HN GLY 87 14.286% * 0.1016% (0.47 1.0 0.02 0.02) = 0.102% HD3 PRO 23 - HN GLY 87 14.286% * 0.0663% (0.31 1.0 0.02 0.02) = 0.066% HA2 GLY 76 - HN GLY 87 14.286% * 0.0616% (0.28 1.0 0.02 0.02) = 0.062% HA LEU 28 - HN GLY 87 14.286% * 0.0440% (0.20 1.0 0.02 0.02) = 0.044% HB3 SER 27 - HN GLY 87 14.286% * 0.0205% (0.09 1.0 0.02 0.02) = 0.021% Peak 1276 (8.18, 8.19, 109.14 ppm): 1 diagonal assignment: HN GLY 87 - HN GLY 87 (0.53) kept Peak 1277 (4.19, 8.19, 109.14 ppm): 12 chemical-shift based assignments, quality = 0.424, support = 0.981, residual support = 1.32: HA THR 85 - HN GLY 87 8.333% * 71.9912% (0.54 0.98 1.57) = 71.991% kept HA VAL 84 - HN GLY 87 8.333% * 21.3378% (0.12 1.30 0.90) = 21.338% kept HA1 GLY 76 - HN GLY 87 8.333% * 1.2803% (0.47 0.02 0.02) = 1.280% kept HA THR 2 - HN GLY 87 8.333% * 1.2328% (0.45 0.02 0.02) = 1.233% kept HA GLU- 89 - HN GLY 87 8.333% * 0.6617% (0.24 0.02 0.40) = 0.662% HA LEU 37 - HN GLY 87 8.333% * 0.6617% (0.24 0.02 0.02) = 0.662% HB THR 14 - HN GLY 87 8.333% * 0.5539% (0.20 0.02 0.02) = 0.554% HA LYS+ 118 - HN GLY 87 8.333% * 0.5035% (0.18 0.02 0.02) = 0.503% HA LYS+ 99 - HN GLY 87 8.333% * 0.4556% (0.17 0.02 0.02) = 0.456% HB THR 2 - HN GLY 87 8.333% * 0.4556% (0.17 0.02 0.02) = 0.456% HA LYS+ 92 - HN GLY 87 8.333% * 0.4556% (0.17 0.02 0.02) = 0.456% HA GLU- 98 - HN GLY 87 8.333% * 0.4104% (0.15 0.02 0.02) = 0.410% Peak 1278 (4.77, 8.19, 109.14 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1286 (1.24, 8.19, 109.14 ppm): 5 chemical-shift based assignments, quality = 0.311, support = 1.4, residual support = 0.97: QG2 THR 85 - HN GLY 87 20.000% * 45.1206% (0.35 1.93 1.57) = 45.121% kept QG2 THR 10 - HN GLY 87 20.000% * 20.4065% (0.35 0.87 0.22) = 20.407% kept HG LEU 50 - HN GLY 87 20.000% * 14.7419% (0.15 1.46 0.52) = 14.742% kept HG LEU 31 - HN GLY 87 20.000% * 14.6933% (0.24 0.90 0.94) = 14.693% kept HB3 LEU 61 - HN GLY 87 20.000% * 5.0376% (0.50 0.15 0.02) = 5.038% kept Peak 1287 (0.85, 8.19, 109.14 ppm): 11 chemical-shift based assignments, quality = 0.481, support = 1.16, residual support = 0.609: QG1 VAL 84 - HN GLY 87 9.091% * 38.4753% (0.53 1.73 0.90) = 38.475% kept QG2 VAL 84 - HN GLY 87 9.091% * 20.5631% (0.43 1.15 0.90) = 20.563% kept QD1 ILE 9 - HN GLY 87 9.091% * 14.3747% (0.54 0.64 0.11) = 14.375% kept QG2 ILE 9 - HN GLY 87 9.091% * 13.9992% (0.53 0.64 0.11) = 13.999% kept QD1 LEU 50 - HN GLY 87 9.091% * 9.2684% (0.28 0.79 0.52) = 9.268% kept QG2 VAL 39 - HN GLY 87 9.091% * 1.7903% (0.52 0.08 0.02) = 1.790% kept QD1 LEU 68 - HN GLY 87 9.091% * 0.4020% (0.48 0.02 0.02) = 0.402% QD2 LEU 37 - HN GLY 87 9.091% * 0.3744% (0.45 0.02 0.02) = 0.374% QG2 ILE 79 - HN GLY 87 9.091% * 0.3425% (0.41 0.02 0.02) = 0.343% HG LEU 71 - HN GLY 87 9.091% * 0.2718% (0.33 0.02 0.02) = 0.272% QD1 LEU 7 - HN GLY 87 9.091% * 0.1383% (0.17 0.02 0.02) = 0.138% Peak 1288 (8.71, 8.19, 109.14 ppm): 3 chemical-shift based assignments, quality = 0.264, support = 0.02, residual support = 0.02: HN ALA 81 - HN GLY 87 33.333% * 51.9665% (0.35 0.02 0.02) = 51.966% kept HN SER 67 - HN GLY 87 33.333% * 30.1491% (0.20 0.02 0.02) = 30.149% kept HN LYS+ 20 - HN GLY 87 33.333% * 17.8845% (0.12 0.02 0.02) = 17.884% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1290 (0.91, 7.88, 107.45 ppm): 6 chemical-shift based assignments, quality = 0.782, support = 5.02, residual support = 26.7: QG1 VAL 39 - HN GLY 40 16.667% * 45.7822% (0.95 6.23 52.72) = 45.782% kept QG2 VAL 38 - HN GLY 40 16.667% * 24.9973% (0.57 5.68 8.36) = 24.997% kept QD1 LEU 37 - HN GLY 40 16.667% * 14.9664% (0.49 3.96 3.33) = 14.966% kept QG1 VAL 73 - HN GLY 40 16.667% * 9.2891% (0.95 1.26 0.11) = 9.289% kept QG1 VAL 97 - HN GLY 40 16.667% * 4.9218% (0.95 0.67 0.02) = 4.922% kept QG1 VAL 114 - HN GLY 40 16.667% * 0.0432% (0.28 0.02 0.02) = 0.043% Peak 1291 (7.87, 7.88, 107.45 ppm): 1 diagonal assignment: HN GLY 40 - HN GLY 40 (0.95) kept Peak 1292 (8.31, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.963, support = 7.21, residual support = 48.1: T HN VAL 39 - HN GLY 40 11.111% * 91.1879% (0.98 10.00 7.83 52.72) = 91.188% kept HN GLN 56 - HN GLY 40 11.111% * 4.3486% (0.84 1.00 1.12 0.31) = 4.349% kept HN LEU 28 - HN GLY 40 11.111% * 2.6832% (0.95 1.00 0.61 0.02) = 2.683% kept HN MET 102 - HN GLY 40 11.111% * 1.1071% (0.65 1.00 0.37 0.02) = 1.107% kept HN ASP- 83 - HN GLY 40 11.111% * 0.5810% (0.34 1.00 0.37 0.02) = 0.581% HN ASP- 112 - HN GLY 40 11.111% * 0.0317% (0.34 1.00 0.02 0.02) = 0.032% HN GLU- 101 - HN GLY 40 11.111% * 0.0317% (0.34 1.00 0.02 0.02) = 0.032% HN GLU- 3 - HN GLY 40 11.111% * 0.0163% (0.18 1.00 0.02 0.02) = 0.016% HN SER 103 - HN GLY 40 11.111% * 0.0126% (0.14 1.00 0.02 0.02) = 0.013% Peak 1293 (3.90, 7.88, 107.45 ppm): 10 chemical-shift based assignments, quality = 0.617, support = 4.86, residual support = 27.0: HA VAL 38 - HN GLY 40 10.000% * 54.9907% (0.98 1.0 4.08 8.36) = 54.991% kept O HA VAL 39 - HN GLY 40 10.000% * 42.4449% (0.15 10.0 6.17 52.72) = 42.445% kept HB3 SER 27 - HN GLY 40 10.000% * 1.7258% (0.73 1.0 0.17 0.02) = 1.726% kept HA LYS+ 33 - HN GLY 40 10.000% * 0.2602% (0.95 1.0 0.02 0.02) = 0.260% HA LEU 68 - HN GLY 40 10.000% * 0.1233% (0.45 1.0 0.02 0.02) = 0.123% HB3 SER 45 - HN GLY 40 10.000% * 0.1233% (0.45 1.0 0.02 0.02) = 0.123% HB3 SER 67 - HN GLY 40 10.000% * 0.0938% (0.34 1.0 0.02 0.02) = 0.094% HA2 GLY 76 - HN GLY 40 10.000% * 0.0849% (0.31 1.0 0.02 0.02) = 0.085% HA1 GLY 108 - HN GLY 40 10.000% * 0.0765% (0.28 1.0 0.02 0.02) = 0.076% HD3 PRO 23 - HN GLY 40 10.000% * 0.0765% (0.28 1.0 0.02 0.02) = 0.076% Peak 1294 (3.74, 7.88, 107.45 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.95, residual support = 24.0: O HA2 GLY 40 - HN GLY 40 50.000% * 99.9617% (0.98 10.0 4.95 24.04) = 99.962% kept HA2 GLY 53 - HN GLY 40 50.000% * 0.0383% (0.38 1.0 0.02 0.02) = 0.038% Peak 1295 (1.87, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.874, support = 5.74, residual support = 37.9: HB VAL 39 - HN GLY 40 9.091% * 71.7976% (0.87 7.38 52.72) = 71.798% kept QB GLU- 98 - HN GLY 40 9.091% * 20.6379% (0.97 1.91 0.46) = 20.638% kept QB GLU- 89 - HN GLY 40 9.091% * 6.5607% (0.80 0.73 0.02) = 6.561% kept HB2 LYS+ 69 - HN GLY 40 9.091% * 0.2164% (0.97 0.02 0.02) = 0.216% QB GLU- 60 - HN GLY 40 9.091% * 0.2121% (0.95 0.02 0.02) = 0.212% HB2 LYS+ 58 - HN GLY 40 9.091% * 0.1628% (0.73 0.02 0.02) = 0.163% QB GLU- 101 - HN GLY 40 9.091% * 0.1450% (0.65 0.02 0.02) = 0.145% HG3 PRO 17 - HN GLY 40 9.091% * 0.0842% (0.38 0.02 0.02) = 0.084% QB LYS+ 32 - HN GLY 40 9.091% * 0.0765% (0.34 0.02 0.02) = 0.076% HB VAL 82 - HN GLY 40 9.091% * 0.0765% (0.34 0.02 0.02) = 0.076% HB3 LYS+ 33 - HN GLY 40 9.091% * 0.0303% (0.14 0.02 0.02) = 0.030% Peak 1296 (4.06, 7.88, 107.45 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 4.24, residual support = 24.0: O HA1 GLY 40 - HN GLY 40 20.000% * 99.7479% (0.98 10.0 4.25 24.04) = 99.748% kept HB THR 106 - HN GLY 40 20.000% * 0.0939% (0.92 1.0 0.02 0.02) = 0.094% HB2 SER 45 - HN GLY 40 20.000% * 0.0658% (0.65 1.0 0.02 0.02) = 0.066% HD2 PRO 23 - HN GLY 40 20.000% * 0.0576% (0.57 1.0 0.02 0.02) = 0.058% HA1 GLY 25 - HN GLY 40 20.000% * 0.0347% (0.34 1.0 0.02 0.02) = 0.035% Peak 1297 (7.33, 7.88, 107.45 ppm): 5 chemical-shift based assignments, quality = 0.877, support = 6.02, residual support = 16.8: HN THR 41 - HN GLY 40 20.000% * 45.2631% (1.00 6.44 29.12) = 45.263% kept HN VAL 38 - HN GLY 40 20.000% * 42.2453% (0.87 6.93 8.36) = 42.245% kept HN THR 14 - HN GLY 40 20.000% * 5.1967% (0.61 1.22 0.67) = 5.197% kept HD22 ASN 12 - HN GLY 40 20.000% * 4.8636% (0.38 1.84 0.12) = 4.864% kept QE PHE 16 - HN GLY 40 20.000% * 2.4313% (0.34 1.01 0.02) = 2.431% kept Peak 1298 (4.51, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.681, support = 1.05, residual support = 4.28: HA THR 14 - HN GLY 40 9.091% * 36.1216% (0.65 1.48 0.67) = 36.122% kept HA MET 96 - HN GLY 40 9.091% * 24.8915% (0.84 0.79 0.20) = 24.891% kept HA THR 41 - HN GLY 40 9.091% * 13.6749% (0.20 1.83 29.12) = 13.675% kept HB THR 11 - HN GLY 40 9.091% * 10.6639% (0.99 0.29 0.02) = 10.664% kept HA ASP- 93 - HN GLY 40 9.091% * 10.3203% (0.92 0.30 0.02) = 10.320% kept HA ASP- 90 - HN GLY 40 9.091% * 2.6153% (0.45 0.15 0.02) = 2.615% kept HA PRO 23 - HN GLY 40 9.091% * 0.5480% (0.73 0.02 0.02) = 0.548% HA LYS+ 20 - HN GLY 40 9.091% * 0.3383% (0.45 0.02 0.02) = 0.338% HA SER 45 - HN GLY 40 9.091% * 0.3102% (0.41 0.02 0.02) = 0.310% HA PHE 91 - HN GLY 40 9.091% * 0.2832% (0.38 0.02 0.02) = 0.283% HA THR 62 - HN GLY 40 9.091% * 0.2329% (0.31 0.02 0.02) = 0.233% Peak 1299 (2.05, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.584, support = 2.34, residual support = 4.67: HB VAL 38 - HN GLY 40 9.091% * 55.0347% (0.57 3.68 8.36) = 55.035% kept HB2 GLN 56 - HN GLY 40 9.091% * 16.4837% (0.61 1.03 0.31) = 16.484% kept HB VAL 97 - HN GLY 40 9.091% * 11.3343% (0.65 0.66 0.02) = 11.334% kept QG MET 96 - HN GLY 40 9.091% * 10.4735% (0.73 0.55 0.20) = 10.474% kept QB MET 18 - HN GLY 40 9.091% * 2.8775% (0.49 0.22 0.02) = 2.878% kept QB LYS+ 99 - HN GLY 40 9.091% * 2.5324% (0.34 0.28 0.02) = 2.532% kept HG3 GLN 49 - HN GLY 40 9.091% * 0.4742% (0.90 0.02 0.02) = 0.474% HB2 LEU 31 - HN GLY 40 9.091% * 0.2993% (0.57 0.02 0.02) = 0.299% HB VAL 114 - HN GLY 40 9.091% * 0.2174% (0.41 0.02 0.02) = 0.217% HB ILE 79 - HN GLY 40 9.091% * 0.1804% (0.34 0.02 0.02) = 0.180% HB VAL 43 - HN GLY 40 9.091% * 0.0926% (0.18 0.02 0.38) = 0.093% Peak 1300 (4.17, 7.88, 107.45 ppm): 9 chemical-shift based assignments, quality = 0.944, support = 1.29, residual support = 1.86: HA LEU 37 - HN GLY 40 11.111% * 49.6831% (0.95 1.98 3.33) = 49.683% kept HA GLU- 98 - HN GLY 40 11.111% * 19.4496% (1.00 0.73 0.46) = 19.450% kept HB THR 14 - HN GLY 40 11.111% * 16.7055% (0.98 0.64 0.67) = 16.705% kept HA GLU- 89 - HN GLY 40 11.111% * 12.2867% (0.95 0.49 0.02) = 12.287% kept HA LYS+ 118 - HN GLY 40 11.111% * 0.5266% (0.99 0.02 0.02) = 0.527% HA VAL 84 - HN GLY 40 11.111% * 0.5266% (0.99 0.02 0.02) = 0.527% HA1 GLY 72 - HN GLY 40 11.111% * 0.5254% (0.18 0.11 0.02) = 0.525% HA ARG+ 115 - HN GLY 40 11.111% * 0.1640% (0.31 0.02 0.02) = 0.164% HA THR 85 - HN GLY 40 11.111% * 0.1325% (0.25 0.02 0.02) = 0.132% Peak 1302 (1.75, 7.88, 107.45 ppm): 11 chemical-shift based assignments, quality = 0.866, support = 3.17, residual support = 2.13: HB2 LEU 37 - HN GLY 40 9.091% * 54.9716% (0.95 4.66 3.33) = 54.972% kept HB3 LEU 71 - HN GLY 40 9.091% * 16.0332% (1.00 1.29 0.29) = 16.033% kept QD1 LEU 71 - HN GLY 40 9.091% * 9.4078% (0.84 0.90 0.29) = 9.408% kept HD2 LYS+ 34 - HN GLY 40 9.091% * 8.4529% (1.00 0.68 0.02) = 8.453% kept HG LEU 37 - HN GLY 40 9.091% * 6.5578% (0.15 3.41 3.33) = 6.558% kept QG2 THR 10 - HN GLY 40 9.091% * 3.8768% (0.33 0.95 0.02) = 3.877% kept QB ARG+ 78 - HN GLY 40 9.091% * 0.2236% (0.90 0.02 0.02) = 0.224% QB LYS+ 109 - HN GLY 40 9.091% * 0.2162% (0.87 0.02 0.02) = 0.216% HB3 LYS+ 58 - HN GLY 40 9.091% * 0.1671% (0.67 0.02 0.02) = 0.167% HD2 LYS+ 33 - HN GLY 40 9.091% * 0.0493% (0.20 0.02 0.02) = 0.049% HB2 LEU 61 - HN GLY 40 9.091% * 0.0437% (0.18 0.02 0.02) = 0.044% Peak 1303 (2.21, 7.88, 107.45 ppm): 13 chemical-shift based assignments, quality = 0.839, support = 1.86, residual support = 3.15: HG3 GLU- 36 - HN GLY 40 7.692% * 75.7219% (0.99 2.28 4.11) = 75.722% kept HB2 MET 26 - HN GLY 40 7.692% * 11.3405% (0.49 0.70 0.02) = 11.341% kept QG GLU- 98 - HN GLY 40 7.692% * 5.9708% (0.22 0.80 0.46) = 5.971% kept QG GLU- 89 - HN GLY 40 7.692% * 4.0592% (0.49 0.25 0.02) = 4.059% kept HG2 PRO 23 - HN GLY 40 7.692% * 0.5598% (0.84 0.02 0.02) = 0.560% HG2 GLN 49 - HN GLY 40 7.692% * 0.4065% (0.61 0.02 0.02) = 0.406% HG3 GLU- 3 - HN GLY 40 7.692% * 0.3794% (0.57 0.02 0.02) = 0.379% HG2 GLU- 3 - HN GLY 40 7.692% * 0.3794% (0.57 0.02 0.02) = 0.379% HG LEU 68 - HN GLY 40 7.692% * 0.3262% (0.49 0.02 0.02) = 0.326% HG3 GLU- 19 - HN GLY 40 7.692% * 0.2515% (0.38 0.02 0.02) = 0.252% HB2 LEU 68 - HN GLY 40 7.692% * 0.2515% (0.38 0.02 0.02) = 0.252% QG GLU- 101 - HN GLY 40 7.692% * 0.1863% (0.28 0.02 0.02) = 0.186% QG GLU- 94 - HN GLY 40 7.692% * 0.1671% (0.25 0.02 0.02) = 0.167% Peak 1304 (7.83, 7.83, 105.77 ppm): 1 diagonal assignment: HN GLY 53 - HN GLY 53 (0.76) kept Peak 1305 (2.69, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.451, support = 0.782, residual support = 0.172: HB3 PHE 51 - HN GLY 53 25.000% * 53.9583% (0.24 1.27 0.30) = 53.958% kept HB2 ASP- 44 - HN GLY 53 25.000% * 35.4632% (0.77 0.26 0.02) = 35.463% kept HB2 ASP- 93 - HN GLY 53 25.000% * 7.3443% (0.53 0.08 0.02) = 7.344% kept HB2 ASP- 75 - HN GLY 53 25.000% * 3.2342% (0.24 0.08 0.02) = 3.234% kept Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1306 (3.00, 7.83, 105.77 ppm): 6 chemical-shift based assignments, quality = 0.738, support = 1.55, residual support = 2.68: HB2 ASP- 52 - HN GLY 53 16.667% * 74.0169% (0.75 1.96 3.61) = 74.017% kept HD3 ARG+ 47 - HN GLY 53 16.667% * 18.9981% (0.77 0.49 0.02) = 18.998% kept HB2 TYR 100 - HN GLY 53 16.667% * 5.9471% (0.62 0.19 0.02) = 5.947% kept HE3 LYS+ 32 - HN GLY 53 16.667% * 0.5692% (0.56 0.02 0.02) = 0.569% HB3 PHE 91 - HN GLY 53 16.667% * 0.2942% (0.29 0.02 0.02) = 0.294% HE2 LYS+ 58 - HN GLY 53 16.667% * 0.1745% (0.17 0.02 0.02) = 0.175% Peak 1307 (3.76, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.76, support = 2.8, residual support = 14.7: O HA2 GLY 53 - HN GLY 53 50.000% * 99.9382% (0.76 10.0 2.80 14.74) = 99.938% kept HA2 GLY 40 - HN GLY 53 50.000% * 0.0618% (0.47 1.0 0.02 0.02) = 0.062% Peak 1308 (1.93, 7.83, 105.77 ppm): 7 chemical-shift based assignments, quality = 0.585, support = 1.34, residual support = 0.859: HB3 GLN 56 - HN GLY 53 14.286% * 51.2698% (0.62 1.68 0.46) = 51.270% kept HB2 LEU 71 - HN GLY 53 14.286% * 36.8644% (0.62 1.21 1.69) = 36.864% kept HB2 LYS+ 66 - HN GLY 53 14.286% * 6.2683% (0.35 0.37 0.02) = 6.268% kept QB GLU- 94 - HN GLY 53 14.286% * 3.2463% (0.44 0.15 0.02) = 3.246% kept HB2 MET 46 - HN GLY 53 14.286% * 1.4060% (0.14 0.21 0.02) = 1.406% kept HB3 GLU- 19 - HN GLY 53 14.286% * 0.7551% (0.77 0.02 0.02) = 0.755% HB3 LYS+ 33 - HN GLY 53 14.286% * 0.1900% (0.19 0.02 0.02) = 0.190% Peak 1309 (4.00, 7.83, 105.77 ppm): 3 chemical-shift based assignments, quality = 0.773, support = 2.79, residual support = 14.7: O HA1 GLY 53 - HN GLY 53 33.333% * 99.8475% (0.77 10.0 2.80 14.74) = 99.848% kept HA VAL 97 - HN GLY 53 33.333% * 0.0998% (0.77 1.0 0.02 0.02) = 0.100% HA VAL 114 - HN GLY 53 33.333% * 0.0526% (0.41 1.0 0.02 0.02) = 0.053% Peak 1310 (6.83, 7.83, 105.77 ppm): 1 chemical-shift based assignment, quality = 0.471, support = 4.32, residual support = 16.9: QE TYR 77 - HN GLY 53 100.000% *100.0000% (0.47 4.32 16.94) = 100.000% kept Peak 1311 (8.08, 7.83, 105.77 ppm): 8 chemical-shift based assignments, quality = 0.675, support = 3.64, residual support = 14.5: T HN ASP- 54 - HN GLY 53 12.500% * 67.7646% (0.77 10.00 4.63 20.54) = 67.765% kept T HN LEU 71 - HN GLY 53 12.500% * 32.0729% (0.47 10.00 1.56 1.69) = 32.073% kept HN ASP- 30 - HN GLY 53 12.500% * 0.0589% (0.67 1.00 0.02 0.02) = 0.059% HN PHE 91 - HN GLY 53 12.500% * 0.0279% (0.32 1.00 0.02 0.02) = 0.028% HN THR 106 - HN GLY 53 12.500% * 0.0255% (0.29 1.00 0.02 0.02) = 0.025% HN LEU 35 - HN GLY 53 12.500% * 0.0232% (0.26 1.00 0.02 0.02) = 0.023% HN VAL 114 - HN GLY 53 12.500% * 0.0151% (0.17 1.00 0.02 0.02) = 0.015% HN THR 2 - HN GLY 53 12.500% * 0.0119% (0.14 1.00 0.02 0.02) = 0.012% Peak 1312 (8.27, 7.83, 105.77 ppm): 5 chemical-shift based assignments, quality = 0.623, support = 3.61, residual support = 11.2: T HN ASP- 55 - HN GLY 53 20.000% * 84.9445% (0.65 10.00 3.93 13.13) = 84.944% kept HN SER 103 - HN GLY 53 20.000% * 6.7376% (0.56 1.00 1.82 0.54) = 6.738% kept HN ASP- 70 - HN GLY 53 20.000% * 6.4855% (0.47 1.00 2.10 0.38) = 6.486% kept HN ASP- 90 - HN GLY 53 20.000% * 1.4236% (0.29 1.00 0.75 0.02) = 1.424% kept HN MET 102 - HN GLY 53 20.000% * 0.4088% (0.14 1.00 0.46 0.02) = 0.409% Peak 1313 (6.77, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.631, support = 0.02, residual support = 0.02: QE TYR 100 - HN GLY 53 50.000% * 60.9318% (0.73 0.02 0.02) = 60.932% kept QE TYR 107 - HN GLY 53 50.000% * 39.0682% (0.47 0.02 0.02) = 39.068% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1314 (4.44, 7.83, 105.77 ppm): 7 chemical-shift based assignments, quality = 0.661, support = 1.66, residual support = 12.6: HA TYR 77 - HN GLY 53 14.286% * 74.0623% (0.75 2.11 16.94) = 74.062% kept HA SER 103 - HN GLY 53 14.286% * 8.7947% (0.44 0.43 0.54) = 8.795% kept HA TYR 107 - HN GLY 53 14.286% * 8.2032% (0.47 0.37 0.02) = 8.203% kept HA MET 102 - HN GLY 53 14.286% * 7.6660% (0.38 0.43 0.02) = 7.666% kept HA ASP- 30 - HN GLY 53 14.286% * 0.7222% (0.77 0.02 0.02) = 0.722% HA SER 113 - HN GLY 53 14.286% * 0.3267% (0.35 0.02 0.02) = 0.327% HB THR 42 - HN GLY 53 14.286% * 0.2249% (0.24 0.02 0.02) = 0.225% Peak 1315 (6.95, 7.83, 105.77 ppm): 2 chemical-shift based assignments, quality = 0.431, support = 3.75, residual support = 15.8: QD TYR 77 - HN GLY 53 50.000% * 93.4910% (0.44 3.99 16.94) = 93.491% kept QD TYR 22 - HN GLY 53 50.000% * 6.5090% (0.32 0.38 0.02) = 6.509% kept Peak 1316 (2.85, 7.83, 105.77 ppm): 1 chemical-shift based assignment, quality = 0.348, support = 2.02, residual support = 2.32: HB2 ASP- 83 - HN GLY 53 100.000% *100.0000% (0.35 2.02 2.32) = 100.000% kept Peak 1317 (1.36, 7.83, 105.77 ppm): 10 chemical-shift based assignments, quality = 0.666, support = 0.406, residual support = 0.153: QG2 THR 10 - HN GLY 53 10.000% * 47.5248% (0.73 0.56 0.30) = 47.525% kept HG3 ARG+ 47 - HN GLY 53 10.000% * 25.4675% (0.62 0.36 0.02) = 25.468% kept HG LEU 28 - HN GLY 53 10.000% * 18.7609% (0.67 0.24 0.02) = 18.761% kept HB2 LYS+ 20 - HN GLY 53 10.000% * 3.0611% (0.35 0.08 0.02) = 3.061% kept HB3 LEU 7 - HN GLY 53 10.000% * 1.7269% (0.75 0.02 0.02) = 1.727% kept QG LYS+ 109 - HN GLY 53 10.000% * 1.4328% (0.62 0.02 0.02) = 1.433% kept HB3 LEU 28 - HN GLY 53 10.000% * 0.8022% (0.35 0.02 0.02) = 0.802% QG LYS+ 119 - HN GLY 53 10.000% * 0.6716% (0.29 0.02 0.02) = 0.672% QG LYS+ 120 - HN GLY 53 10.000% * 0.2761% (0.12 0.02 0.02) = 0.276% HB3 LEU 35 - HN GLY 53 10.000% * 0.2761% (0.12 0.02 0.02) = 0.276% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1319 (7.66, 7.66, 104.90 ppm): 1 diagonal assignment: HN GLY 72 - HN GLY 72 (0.89) kept Peak 1320 (3.48, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.889, support = 3.77, residual support = 19.3: O HA2 GLY 72 - HN GLY 72 100.000% *100.0000% (0.89 10.0 3.77 19.28) = 100.000% kept Peak 1321 (8.09, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.807, support = 6.47, residual support = 34.5: T HN LEU 71 - HN GLY 72 14.286% * 76.7813% (0.88 10.00 8.19 44.88) = 76.781% kept T HN ASP- 54 - HN GLY 72 14.286% * 18.7938% (0.65 10.00 0.67 0.17) = 18.794% kept HN ASP- 30 - HN GLY 72 14.286% * 2.7543% (0.33 1.00 1.89 0.30) = 2.754% kept HN THR 106 - HN GLY 72 14.286% * 0.8021% (0.77 1.00 0.24 0.02) = 0.802% T HN GLU- 8 - HN GLY 72 14.286% * 0.7839% (0.20 10.00 0.09 0.02) = 0.784% HN THR 2 - HN GLY 72 14.286% * 0.0470% (0.54 1.00 0.02 0.02) = 0.047% HN LYS+ 119 - HN GLY 72 14.286% * 0.0377% (0.43 1.00 0.02 0.02) = 0.038% Peak 1322 (4.14, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.76, support = 3.91, residual support = 19.0: O HA1 GLY 72 - HN GLY 72 10.000% * 98.5593% (0.77 10.0 3.97 19.28) = 98.559% kept HA LYS+ 119 - HN GLY 72 10.000% * 0.5638% (0.33 1.0 0.26 0.02) = 0.564% HA LYS+ 118 - HN GLY 72 10.000% * 0.5542% (0.30 1.0 0.29 0.02) = 0.554% HA ARG+ 115 - HN GLY 72 10.000% * 0.1114% (0.87 1.0 0.02 0.02) = 0.111% HA VAL 84 - HN GLY 72 10.000% * 0.0553% (0.43 1.0 0.02 0.02) = 0.055% HA GLU- 98 - HN GLY 72 10.000% * 0.0467% (0.37 1.0 0.02 0.02) = 0.047% HB THR 14 - HN GLY 72 10.000% * 0.0351% (0.27 1.0 0.02 0.02) = 0.035% HA LEU 37 - HN GLY 72 10.000% * 0.0283% (0.22 1.0 0.02 0.02) = 0.028% HA GLU- 89 - HN GLY 72 10.000% * 0.0283% (0.22 1.0 0.02 0.02) = 0.028% HA LYS+ 34 - HN GLY 72 10.000% * 0.0175% (0.14 1.0 0.02 0.02) = 0.018% Peak 1323 (0.88, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.496, support = 1.65, residual support = 2.69: QD1 LEU 50 - HN GLY 72 11.111% * 25.2233% (0.43 2.24 3.54) = 25.223% kept QG2 VAL 38 - HN GLY 72 11.111% * 23.9837% (0.77 1.20 0.14) = 23.984% kept QD1 LEU 7 - HN GLY 72 11.111% * 12.9460% (0.65 0.77 0.33) = 12.946% kept QG1 VAL 73 - HN GLY 72 11.111% * 12.3839% (0.14 3.48 12.95) = 12.384% kept QG1 VAL 114 - HN GLY 72 11.111% * 8.2431% (0.89 0.36 0.02) = 8.243% kept QD1 LEU 68 - HN GLY 72 11.111% * 6.8538% (0.16 1.69 0.74) = 6.854% kept QD2 LEU 37 - HN GLY 72 11.111% * 5.2777% (0.20 1.03 0.02) = 5.278% kept QG1 VAL 39 - HN GLY 72 11.111% * 5.0171% (0.14 1.41 1.15) = 5.017% kept QG1 VAL 97 - HN GLY 72 11.111% * 0.0713% (0.14 0.02 0.02) = 0.071% Peak 1324 (4.39, 7.66, 104.90 ppm): 10 chemical-shift based assignments, quality = 0.812, support = 4.15, residual support = 14.5: HA ASP- 70 - HN GLY 72 10.000% * 80.3781% (0.88 5.02 18.04) = 80.378% kept HA LYS+ 58 - HN GLY 72 10.000% * 7.1176% (0.54 0.73 0.02) = 7.118% kept HA1 GLY 59 - HN GLY 72 10.000% * 6.0905% (0.61 0.55 0.02) = 6.090% kept HA VAL 4 - HN GLY 72 10.000% * 2.9449% (0.25 0.66 0.02) = 2.945% kept HA ARG+ 110 - HN GLY 72 10.000% * 1.8875% (0.68 0.15 0.02) = 1.887% kept HA GLN 56 - HN GLY 72 10.000% * 1.2733% (0.65 0.11 0.02) = 1.273% kept HB THR 42 - HN GLY 72 10.000% * 0.1212% (0.33 0.02 0.02) = 0.121% HA SER 113 - HN GLY 72 10.000% * 0.0805% (0.22 0.02 0.02) = 0.081% HA SER 103 - HN GLY 72 10.000% * 0.0566% (0.16 0.02 0.02) = 0.057% HA TYR 107 - HN GLY 72 10.000% * 0.0498% (0.14 0.02 0.02) = 0.050% Peak 1325 (1.94, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.865, support = 7.19, residual support = 42.7: HB2 LEU 71 - HN GLY 72 14.286% * 95.2128% (0.88 7.54 44.88) = 95.213% kept HB3 GLU- 19 - HN GLY 72 14.286% * 2.2171% (0.71 0.22 0.02) = 2.217% kept HB2 MET 46 - HN GLY 72 14.286% * 1.9850% (0.50 0.28 0.02) = 1.985% kept HB3 GLN 56 - HN GLY 72 14.286% * 0.3989% (0.30 0.09 0.02) = 0.399% HG3 PRO 23 - HN GLY 72 14.286% * 0.0708% (0.25 0.02 0.02) = 0.071% HB3 GLU- 36 - HN GLY 72 14.286% * 0.0708% (0.25 0.02 0.02) = 0.071% QB GLU- 94 - HN GLY 72 14.286% * 0.0446% (0.16 0.02 0.02) = 0.045% Peak 1326 (1.76, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.759, support = 5.48, residual support = 35.7: QD1 LEU 71 - HN GLY 72 9.091% * 39.8609% (0.88 5.99 44.88) = 39.861% kept HB3 LEU 71 - HN GLY 72 9.091% * 39.4463% (0.71 7.34 44.88) = 39.446% kept QB ARG+ 78 - HN GLY 72 9.091% * 4.1477% (0.86 0.64 0.02) = 4.148% kept QG2 THR 10 - HN GLY 72 9.091% * 4.0906% (0.27 2.02 1.81) = 4.091% kept HD2 LYS+ 34 - HN GLY 72 9.091% * 3.9160% (0.68 0.76 0.02) = 3.916% kept HB3 LYS+ 58 - HN GLY 72 9.091% * 3.8683% (0.54 0.95 0.02) = 3.868% kept QB LYS+ 109 - HN GLY 72 9.091% * 3.7630% (0.87 0.57 0.02) = 3.763% kept HD2 LYS+ 20 - HN GLY 72 9.091% * 0.5988% (0.30 0.26 0.02) = 0.599% HB3 LYS+ 66 - HN GLY 72 9.091% * 0.1618% (0.27 0.08 0.02) = 0.162% HB2 LEU 37 - HN GLY 72 9.091% * 0.0760% (0.50 0.02 0.02) = 0.076% HB2 LEU 61 - HN GLY 72 9.091% * 0.0706% (0.47 0.02 0.02) = 0.071% Peak 1327 (4.29, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.62, support = 0.327, residual support = 0.0229: HB2 SER 27 - HN GLY 72 12.500% * 39.0184% (0.86 0.35 0.02) = 39.018% kept HA LEU 35 - HN GLY 72 12.500% * 21.8702% (0.33 0.50 0.02) = 21.870% kept HA VAL 82 - HN GLY 72 12.500% * 19.9574% (0.47 0.32 0.02) = 19.957% kept HA LYS+ 109 - HN GLY 72 12.500% * 10.1721% (0.87 0.09 0.02) = 10.172% kept HA ASP- 55 - HN GLY 72 12.500% * 3.4851% (0.16 0.17 0.10) = 3.485% kept HA SER 95 - HN GLY 72 12.500% * 2.2337% (0.14 0.12 0.02) = 2.234% kept HA THR 111 - HN GLY 72 12.500% * 2.0311% (0.77 0.02 0.02) = 2.031% kept HB THR 62 - HN GLY 72 12.500% * 1.2319% (0.47 0.02 0.02) = 1.232% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1328 (1.59, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.711, support = 1.15, residual support = 0.692: QG2 THR 10 - HN GLY 72 9.091% * 28.4806% (0.68 2.02 1.81) = 28.481% kept HG2 ARG+ 47 - HN GLY 72 9.091% * 18.5832% (0.82 1.10 0.10) = 18.583% kept HB3 LYS+ 58 - HN GLY 72 9.091% * 14.1103% (0.72 0.95 0.02) = 14.110% kept HB2 LEU 57 - HN GLY 72 9.091% * 11.2965% (0.88 0.62 0.02) = 11.296% kept QD LYS+ 69 - HN GLY 72 9.091% * 6.4350% (0.20 1.57 2.29) = 6.435% kept QD LYS+ 58 - HN GLY 72 9.091% * 6.0705% (0.80 0.37 0.02) = 6.070% kept QD LYS+ 66 - HN GLY 72 9.091% * 5.4722% (0.71 0.37 0.02) = 5.472% kept HB3 GLN 49 - HN GLY 72 9.091% * 5.2439% (0.74 0.34 0.02) = 5.244% kept HG3 LYS+ 34 - HN GLY 72 9.091% * 3.7596% (0.65 0.28 0.02) = 3.760% kept QB ARG+ 115 - HN GLY 72 9.091% * 0.3548% (0.86 0.02 0.02) = 0.355% HB3 LEU 37 - HN GLY 72 9.091% * 0.1934% (0.47 0.02 0.02) = 0.193% Peak 1329 (8.26, 7.66, 104.90 ppm): 6 chemical-shift based assignments, quality = 0.77, support = 6.21, residual support = 16.8: T HN ASP- 70 - HN GLY 72 16.667% * 93.0270% (0.80 10.00 6.53 18.04) = 93.027% kept HN ASP- 55 - HN GLY 72 16.667% * 5.9515% (0.47 1.00 2.18 0.10) = 5.951% kept HN SER 103 - HN GLY 72 16.667% * 0.4975% (0.37 1.00 0.23 0.02) = 0.497% HN ASP- 52 - HN GLY 72 16.667% * 0.4388% (0.27 1.00 0.27 0.02) = 0.439% HN ASP- 90 - HN GLY 72 16.667% * 0.0713% (0.61 1.00 0.02 0.02) = 0.071% HN THR 111 - HN GLY 72 16.667% * 0.0140% (0.12 1.00 0.02 0.02) = 0.014% Peak 1330 (7.52, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.503, support = 0.243, residual support = 0.243: HD21 ASN 29 - HN GLY 72 100.000% *100.0000% (0.50 0.24 0.24) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1331 (6.48, 7.66, 104.90 ppm): 1 chemical-shift based assignment, quality = 0.198, support = 0.02, residual support = 0.02: QE TYR 22 - HN GLY 72 100.000% *100.0000% (0.20 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1332 (1.10, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.633, support = 1.5, residual support = 1.07: HG3 LYS+ 32 - HN GLY 72 11.111% * 51.9268% (0.84 1.82 1.33) = 51.927% kept QG2 THR 10 - HN GLY 72 11.111% * 17.3267% (0.25 2.02 1.81) = 17.327% kept HB3 LEU 68 - HN GLY 72 11.111% * 8.3533% (0.16 1.58 0.74) = 8.353% kept HG3 LYS+ 20 - HN GLY 72 11.111% * 7.6181% (0.86 0.26 0.02) = 7.618% kept QG2 THR 11 - HN GLY 72 11.111% * 6.9016% (0.89 0.23 0.02) = 6.902% kept HG3 ARG+ 78 - HN GLY 72 11.111% * 4.1531% (0.16 0.79 0.02) = 4.153% kept QG2 THR 14 - HN GLY 72 11.111% * 1.4201% (0.22 0.19 0.02) = 1.420% kept QG2 THR 2 - HN GLY 72 11.111% * 1.3500% (0.25 0.16 0.02) = 1.350% kept HB3 LYS+ 20 - HN GLY 72 11.111% * 0.9504% (0.37 0.08 0.02) = 0.950% Peak 1333 (0.68, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.248, support = 2.06, residual support = 5.98: QG2 VAL 73 - HN GLY 72 12.500% * 44.1248% (0.22 3.52 12.95) = 44.125% kept QD1 LEU 31 - HN GLY 72 12.500% * 19.5319% (0.22 1.56 1.34) = 19.532% kept QG1 VAL 82 - HN GLY 72 12.500% * 10.9937% (0.58 0.34 0.02) = 10.994% kept QG2 VAL 4 - HN GLY 72 12.500% * 8.7901% (0.20 0.79 0.02) = 8.790% kept QG1 VAL 4 - HN GLY 72 12.500% * 7.1339% (0.16 0.81 0.02) = 7.134% kept QD1 LEU 57 - HN GLY 72 12.500% * 5.2792% (0.20 0.47 0.02) = 5.279% kept QD1 ILE 48 - HN GLY 72 12.500% * 3.2598% (0.14 0.42 0.02) = 3.260% kept QD1 ILE 79 - HN GLY 72 12.500% * 0.8866% (0.20 0.08 0.02) = 0.887% Peak 1334 (1.44, 6.90, 104.17 ppm): 9 chemical-shift based assignments, quality = 0.211, support = 4.79, residual support = 39.9: HG2 LYS+ 58 - HN GLY 59 11.111% * 63.0049% (0.18 7.07 63.17) = 63.005% kept QG2 THR 10 - HN GLY 59 11.111% * 17.2429% (0.30 1.17 0.57) = 17.243% kept QB ALA 13 - HN GLY 59 11.111% * 9.4390% (0.22 0.88 0.14) = 9.439% kept HG13 ILE 9 - HN GLY 59 11.111% * 7.5912% (0.28 0.56 0.02) = 7.591% kept HG3 LYS+ 66 - HN GLY 59 11.111% * 1.7825% (0.13 0.27 0.02) = 1.783% kept HG2 LYS+ 66 - HN GLY 59 11.111% * 0.5970% (0.15 0.08 0.02) = 0.597% HG2 ARG+ 78 - HN GLY 59 11.111% * 0.2455% (0.25 0.02 0.02) = 0.246% HG12 ILE 79 - HN GLY 59 11.111% * 0.0515% (0.05 0.02 0.02) = 0.051% QB ALA 65 - HN GLY 59 11.111% * 0.0454% (0.05 0.02 0.02) = 0.045% Peak 1335 (4.40, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.212, support = 5.41, residual support = 32.8: O HA1 GLY 59 - HN GLY 59 10.000% * 61.9686% (0.25 10.0 4.04 18.89) = 61.969% kept O HA LYS+ 58 - HN GLY 59 10.000% * 33.2617% (0.13 10.0 8.54 63.17) = 33.262% kept HA GLN 56 - HN GLY 59 10.000% * 4.5373% (0.26 1.0 1.41 1.70) = 4.537% kept HA ASP- 70 - HN GLY 59 10.000% * 0.0685% (0.28 1.0 0.02 0.02) = 0.068% HA ARG+ 110 - HN GLY 59 10.000% * 0.0450% (0.18 1.0 0.02 0.02) = 0.045% HB THR 42 - HN GLY 59 10.000% * 0.0390% (0.16 1.0 0.02 0.02) = 0.039% HA SER 113 - HN GLY 59 10.000% * 0.0278% (0.11 1.0 0.02 0.02) = 0.028% HA SER 103 - HN GLY 59 10.000% * 0.0206% (0.08 1.0 0.02 0.02) = 0.021% HA TYR 107 - HN GLY 59 10.000% * 0.0185% (0.08 1.0 0.02 0.02) = 0.018% HA VAL 4 - HN GLY 59 10.000% * 0.0130% (0.05 1.0 0.02 0.51) = 0.013% Peak 1336 (1.85, 6.90, 104.17 ppm): 12 chemical-shift based assignments, quality = 0.228, support = 6.36, residual support = 49.3: HB2 LYS+ 58 - HN GLY 59 8.333% * 61.8625% (0.27 8.04 63.17) = 61.863% kept QB GLU- 60 - HN GLY 59 8.333% * 17.9977% (0.19 3.24 22.30) = 17.998% kept HB3 LYS+ 58 - HN GLY 59 8.333% * 9.7443% (0.05 7.36 63.17) = 9.744% kept HB VAL 82 - HN GLY 59 8.333% * 5.0890% (0.29 0.61 0.02) = 5.089% kept HB2 LEU 50 - HN GLY 59 8.333% * 4.6866% (0.15 1.12 1.45) = 4.687% kept HG3 PRO 17 - HN GLY 59 8.333% * 0.1700% (0.30 0.02 0.02) = 0.170% QB LYS+ 32 - HN GLY 59 8.333% * 0.1681% (0.29 0.02 0.02) = 0.168% HB2 LYS+ 69 - HN GLY 59 8.333% * 0.1040% (0.18 0.02 0.02) = 0.104% HG2 LYS+ 32 - HN GLY 59 8.333% * 0.0644% (0.11 0.02 0.02) = 0.064% QB GLU- 98 - HN GLY 59 8.333% * 0.0529% (0.09 0.02 0.02) = 0.053% HB VAL 39 - HN GLY 59 8.333% * 0.0339% (0.06 0.02 0.02) = 0.034% QB GLU- 89 - HN GLY 59 8.333% * 0.0265% (0.05 0.02 0.02) = 0.026% Peak 1337 (0.95, 6.90, 104.17 ppm): 4 chemical-shift based assignments, quality = 0.3, support = 6.43, residual support = 61.9: HG LEU 57 - HN GLY 59 25.000% * 70.1758% (0.30 7.77 85.81) = 70.176% kept HG3 ARG+ 74 - HN GLY 59 25.000% * 29.7174% (0.30 3.30 5.78) = 29.717% kept QD1 LEU 37 - HN GLY 59 25.000% * 0.0617% (0.10 0.02 0.02) = 0.062% QG2 VAL 43 - HN GLY 59 25.000% * 0.0451% (0.08 0.02 0.02) = 0.045% Peak 1338 (9.48, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.293, support = 8.94, residual support = 62.3: T HN LYS+ 58 - HN GLY 59 50.000% * 98.5571% (0.29 10.00 9.07 63.17) = 98.557% kept HN THR 10 - HN GLY 59 50.000% * 1.4429% (0.15 1.00 0.59 0.57) = 1.443% kept Peak 1339 (0.74, 6.90, 104.17 ppm): 3 chemical-shift based assignments, quality = 0.239, support = 0.255, residual support = 0.215: QD1 LEU 61 - HN GLY 59 33.333% * 85.2369% (0.23 0.30 0.25) = 85.237% kept QG2 ILE 48 - HN GLY 59 33.333% * 7.4799% (0.30 0.02 0.02) = 7.480% kept QD2 LEU 35 - HN GLY 59 33.333% * 7.2831% (0.29 0.02 0.02) = 7.283% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1340 (3.42, 6.90, 104.17 ppm): 1 chemical-shift based assignment, quality = 0.17, support = 5.6, residual support = 85.8: HA LEU 57 - HN GLY 59 100.000% *100.0000% (0.17 5.60 85.81) = 100.000% kept Peak 1341 (0.14, 6.90, 104.17 ppm): 1 chemical-shift based assignment, quality = 0.261, support = 10.0, residual support = 85.8: QD2 LEU 57 - HN GLY 59 100.000% *100.0000% (0.26 10.01 85.81) = 100.000% kept Peak 1342 (3.68, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 4.01, residual support = 18.9: O HA2 GLY 59 - HN GLY 59 50.000% * 99.9116% (0.29 10.0 4.01 18.89) = 99.912% kept HA VAL 43 - HN GLY 59 50.000% * 0.0884% (0.26 1.0 0.02 0.02) = 0.088% Peak 1343 (6.89, 6.90, 104.17 ppm): 1 diagonal assignment: HN GLY 59 - HN GLY 59 (0.29) kept Peak 1345 (1.59, 6.90, 104.17 ppm): 11 chemical-shift based assignments, quality = 0.263, support = 6.4, residual support = 63.7: HB2 LEU 57 - HN GLY 59 9.091% * 31.1824% (0.29 6.65 85.81) = 31.182% kept QD LYS+ 58 - HN GLY 59 9.091% * 29.8326% (0.26 7.19 63.17) = 29.833% kept HB3 LYS+ 58 - HN GLY 59 9.091% * 28.5797% (0.24 7.36 63.17) = 28.580% kept QG2 THR 10 - HN GLY 59 9.091% * 4.2978% (0.23 1.17 0.57) = 4.298% kept HG2 ARG+ 47 - HN GLY 59 9.091% * 2.7774% (0.27 0.65 0.02) = 2.777% kept HB3 GLN 49 - HN GLY 59 9.091% * 2.3277% (0.26 0.56 0.02) = 2.328% kept QB ARG+ 115 - HN GLY 59 9.091% * 0.7837% (0.28 0.17 0.02) = 0.784% QD LYS+ 66 - HN GLY 59 9.091% * 0.0799% (0.25 0.02 0.02) = 0.080% HG3 LYS+ 34 - HN GLY 59 9.091% * 0.0657% (0.21 0.02 0.02) = 0.066% HB3 LEU 37 - HN GLY 59 9.091% * 0.0541% (0.17 0.02 0.02) = 0.054% QD LYS+ 69 - HN GLY 59 9.091% * 0.0189% (0.06 0.02 0.02) = 0.019% Peak 1346 (1.14, 6.90, 104.17 ppm): 9 chemical-shift based assignments, quality = 0.133, support = 0.898, residual support = 1.99: QG2 THR 10 - HN GLY 59 11.111% * 47.6370% (0.11 1.17 0.57) = 47.637% kept HG2 ARG+ 74 - HN GLY 59 11.111% * 29.6954% (0.08 1.07 5.78) = 29.695% kept HB3 LEU 68 - HN GLY 59 11.111% * 14.7099% (0.28 0.14 0.02) = 14.710% kept HG3 ARG+ 78 - HN GLY 59 11.111% * 2.0611% (0.28 0.02 0.02) = 2.061% kept QG2 THR 14 - HN GLY 59 11.111% * 1.8650% (0.25 0.02 0.02) = 1.865% kept QG2 THR 2 - HN GLY 59 11.111% * 1.7879% (0.24 0.02 0.02) = 1.788% kept HB3 LYS+ 20 - HN GLY 59 11.111% * 1.4444% (0.19 0.02 0.02) = 1.444% kept QG2 THR 111 - HN GLY 59 11.111% * 0.4971% (0.07 0.02 0.02) = 0.497% HG3 LYS+ 20 - HN GLY 59 11.111% * 0.3022% (0.04 0.02 0.02) = 0.302% Not enough quality. Peak unassigned. Peak 1347 (1.32, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.278, support = 5.96, residual support = 54.0: HG3 LYS+ 58 - HN GLY 59 10.000% * 85.4084% (0.28 6.80 63.17) = 85.408% kept QG2 THR 10 - HN GLY 59 10.000% * 13.4745% (0.26 1.17 0.57) = 13.474% kept HG2 LYS+ 20 - HN GLY 59 10.000% * 0.2603% (0.29 0.02 0.02) = 0.260% HB3 LYS+ 21 - HN GLY 59 10.000% * 0.1929% (0.22 0.02 0.02) = 0.193% QG LYS+ 120 - HN GLY 59 10.000% * 0.1718% (0.19 0.02 0.02) = 0.172% HB3 LEU 35 - HN GLY 59 10.000% * 0.1718% (0.19 0.02 0.02) = 0.172% HG12 ILE 48 - HN GLY 59 10.000% * 0.0906% (0.10 0.02 0.02) = 0.091% QG LYS+ 92 - HN GLY 59 10.000% * 0.0820% (0.09 0.02 0.02) = 0.082% HB2 LYS+ 20 - HN GLY 59 10.000% * 0.0738% (0.08 0.02 0.02) = 0.074% HB3 LEU 28 - HN GLY 59 10.000% * 0.0738% (0.08 0.02 0.02) = 0.074% Peak 1348 (5.16, 6.90, 104.17 ppm): 2 chemical-shift based assignments, quality = 0.234, support = 2.07, residual support = 0.99: HA PHE 51 - HN GLY 59 50.000% * 50.9443% (0.17 2.66 1.15) = 50.944% kept HA LEU 7 - HN GLY 59 50.000% * 49.0557% (0.30 1.45 0.83) = 49.056% kept Peak 1349 (2.95, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1350 (1.28, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1351 (5.22, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1352 (9.78, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1353 (1.79, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1354 (6.71, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1355 (6.96, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1356 (2.72, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1357 (0.83, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1358 (8.80, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1359 (8.34, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1360 (3.34, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1361 (1.07, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1362 (4.85, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1363 (5.13, 8.38, 127.15 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1364 (9.48, 9.49, 128.40 ppm): 1 diagonal assignment: HN LYS+ 58 - HN LYS+ 58 (0.97) kept Peak 1365 (3.42, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.671, support = 9.09, residual support = 127.1: O HA LEU 57 - HN LYS+ 58 100.000% *100.0000% (0.67 10.0 9.09 127.09) = 100.000% kept Peak 1366 (1.43, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.894, support = 6.43, residual support = 138.0: HG2 LYS+ 58 - HN LYS+ 58 12.500% * 76.5218% (0.90 7.86 180.10) = 76.522% kept QG2 THR 10 - HN LYS+ 58 12.500% * 20.9173% (0.98 1.98 0.86) = 20.917% kept HG2 LYS+ 66 - HN LYS+ 58 12.500% * 0.7351% (0.82 0.08 0.54) = 0.735% HG13 ILE 9 - HN LYS+ 58 12.500% * 0.7275% (0.59 0.11 0.02) = 0.727% HG3 LYS+ 66 - HN LYS+ 58 12.500% * 0.7023% (0.78 0.08 0.54) = 0.702% QB ALA 13 - HN LYS+ 58 12.500% * 0.2067% (0.96 0.02 0.02) = 0.207% HG2 ARG+ 78 - HN LYS+ 58 12.500% * 0.1027% (0.48 0.02 0.02) = 0.103% QB ALA 65 - HN LYS+ 58 12.500% * 0.0867% (0.40 0.02 0.02) = 0.087% Peak 1367 (5.13, 9.49, 128.40 ppm): 4 chemical-shift based assignments, quality = 0.811, support = 5.16, residual support = 20.9: HA PHE 51 - HN LYS+ 58 25.000% * 71.0307% (0.92 6.41 28.88) = 71.031% kept HA THR 11 - HN LYS+ 58 25.000% * 18.7328% (0.63 2.47 1.74) = 18.733% kept HA MET 46 - HN LYS+ 58 25.000% * 7.0183% (0.33 1.76 0.11) = 7.018% kept HA LEU 7 - HN LYS+ 58 25.000% * 3.2183% (0.40 0.67 0.12) = 3.218% kept Peak 1368 (6.89, 9.49, 128.40 ppm): 3 chemical-shift based assignments, quality = 0.921, support = 8.72, residual support = 59.3: T HN GLY 59 - HN LYS+ 58 33.333% * 93.6704% (0.97 10.00 9.07 63.17) = 93.670% kept HE22 GLN 56 - HN LYS+ 58 33.333% * 3.3085% (0.13 1.00 5.17 3.35) = 3.309% kept HD22 ASN 88 - HN LYS+ 58 33.333% * 3.0211% (0.33 1.00 1.87 0.18) = 3.021% kept Peak 1369 (1.86, 9.49, 128.40 ppm): 12 chemical-shift based assignments, quality = 0.788, support = 8.55, residual support = 162.6: O HB2 LYS+ 58 - HN LYS+ 58 8.333% * 77.9582% (0.92 10.0 9.57 180.10) = 77.958% kept O HB3 LYS+ 58 - HN LYS+ 58 8.333% * 12.2647% (0.15 10.0 7.66 180.10) = 12.265% kept QB GLU- 60 - HN LYS+ 58 8.333% * 5.4439% (0.71 1.0 1.82 2.03) = 5.444% kept HB2 LEU 50 - HN LYS+ 58 8.333% * 2.9591% (0.40 1.0 1.75 0.89) = 2.959% kept HB VAL 82 - HN LYS+ 58 8.333% * 0.6250% (0.92 1.0 0.16 0.47) = 0.625% HB2 LYS+ 69 - HN LYS+ 58 8.333% * 0.4983% (0.67 1.0 0.18 0.02) = 0.498% HG3 PRO 17 - HN LYS+ 58 8.333% * 0.0795% (0.94 1.0 0.02 0.02) = 0.080% QB LYS+ 32 - HN LYS+ 58 8.333% * 0.0780% (0.92 1.0 0.02 0.70) = 0.078% QB GLU- 98 - HN LYS+ 58 8.333% * 0.0309% (0.37 1.0 0.02 0.02) = 0.031% HG2 LYS+ 32 - HN LYS+ 58 8.333% * 0.0254% (0.30 1.0 0.02 0.70) = 0.025% HB VAL 39 - HN LYS+ 58 8.333% * 0.0205% (0.24 1.0 0.02 0.02) = 0.021% QB GLU- 89 - HN LYS+ 58 8.333% * 0.0163% (0.19 1.0 0.02 0.02) = 0.016% Peak 1370 (0.14, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.746, support = 10.6, residual support = 127.1: QD2 LEU 57 - HN LYS+ 58 100.000% *100.0000% (0.75 10.65 127.09) = 100.000% kept Peak 1371 (1.60, 9.49, 128.40 ppm): 11 chemical-shift based assignments, quality = 0.744, support = 7.74, residual support = 159.1: O HB3 LYS+ 58 - HN LYS+ 58 9.091% * 59.2610% (0.84 10.0 7.66 180.10) = 59.261% kept HB2 LEU 57 - HN LYS+ 58 9.091% * 21.5587% (0.67 1.0 9.12 127.09) = 21.559% kept QD LYS+ 58 - HN LYS+ 58 9.091% * 13.8172% (0.48 1.0 8.24 180.10) = 13.817% kept QG2 THR 10 - HN LYS+ 58 9.091% * 5.0480% (0.72 1.0 1.98 0.86) = 5.048% kept QD LYS+ 66 - HN LYS+ 58 9.091% * 0.0687% (0.97 1.0 0.02 0.54) = 0.069% HB3 GLN 49 - HN LYS+ 58 9.091% * 0.0683% (0.97 1.0 0.02 2.00) = 0.068% HB3 LEU 37 - HN LYS+ 58 9.091% * 0.0636% (0.90 1.0 0.02 0.02) = 0.064% QB ARG+ 115 - HN LYS+ 58 9.091% * 0.0418% (0.59 1.0 0.02 0.02) = 0.042% HG2 ARG+ 47 - HN LYS+ 58 9.091% * 0.0362% (0.51 1.0 0.02 1.84) = 0.036% HG3 LYS+ 34 - HN LYS+ 58 9.091% * 0.0213% (0.30 1.0 0.02 0.65) = 0.021% HB VAL 73 - HN LYS+ 58 9.091% * 0.0153% (0.22 1.0 0.02 0.21) = 0.015% Peak 1372 (4.38, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.779, support = 9.12, residual support = 145.7: O HA LYS+ 58 - HN LYS+ 58 12.500% * 76.8703% (0.88 10.0 10.52 180.10) = 76.870% kept HA1 GLY 59 - HN LYS+ 58 12.500% * 11.0785% (0.37 1.0 6.89 63.17) = 11.078% kept HA GLN 56 - HN LYS+ 58 12.500% * 6.1050% (0.40 1.0 3.47 3.35) = 6.105% kept HA VAL 4 - HN LYS+ 58 12.500% * 3.2141% (0.55 1.0 1.32 1.11) = 3.214% kept HA ASP- 70 - HN LYS+ 58 12.500% * 2.6179% (0.90 1.0 0.66 1.03) = 2.618% kept HA ARG+ 110 - HN LYS+ 58 12.500% * 0.0840% (0.96 1.0 0.02 0.02) = 0.084% HB2 SER 67 - HN LYS+ 58 12.500% * 0.0170% (0.19 1.0 0.02 0.68) = 0.017% HB THR 42 - HN LYS+ 58 12.500% * 0.0132% (0.15 1.0 0.02 0.02) = 0.013% Peak 1373 (0.94, 9.49, 128.40 ppm): 6 chemical-shift based assignments, quality = 0.693, support = 7.94, residual support = 97.4: HG LEU 57 - HN LYS+ 58 16.667% * 76.3692% (0.71 9.76 127.09) = 76.369% kept HG3 ARG+ 74 - HN LYS+ 58 16.667% * 18.3880% (0.75 2.23 1.86) = 18.388% kept QG1 VAL 73 - HN LYS+ 58 16.667% * 4.9371% (0.30 1.48 0.21) = 4.937% kept QD1 LEU 37 - HN LYS+ 58 16.667% * 0.1726% (0.78 0.02 0.02) = 0.173% QG1 VAL 97 - HN LYS+ 58 16.667% * 0.0665% (0.30 0.02 0.02) = 0.067% QG1 VAL 39 - HN LYS+ 58 16.667% * 0.0665% (0.30 0.02 0.02) = 0.067% Peak 1375 (0.71, 9.49, 128.40 ppm): 8 chemical-shift based assignments, quality = 0.917, support = 5.59, residual support = 74.3: QD1 LEU 57 - HN LYS+ 58 12.500% * 58.2081% (0.92 8.25 127.09) = 58.208% kept QG1 VAL 4 - HN LYS+ 58 12.500% * 15.0118% (0.96 2.05 1.11) = 15.012% kept QG2 VAL 4 - HN LYS+ 58 12.500% * 14.7354% (0.92 2.09 1.11) = 14.735% kept QG2 VAL 73 - HN LYS+ 58 12.500% * 11.0280% (0.90 1.60 0.21) = 11.028% kept QG1 VAL 82 - HN LYS+ 58 12.500% * 0.6440% (0.51 0.16 0.47) = 0.644% QG2 ILE 48 - HN LYS+ 58 12.500% * 0.1984% (0.17 0.15 1.57) = 0.198% QD1 ILE 79 - HN LYS+ 58 12.500% * 0.1412% (0.92 0.02 0.02) = 0.141% QD2 LEU 35 - HN LYS+ 58 12.500% * 0.0332% (0.22 0.02 0.10) = 0.033% Peak 1376 (8.26, 9.49, 128.40 ppm): 6 chemical-shift based assignments, quality = 0.563, support = 6.28, residual support = 21.8: T HN ASP- 52 - HN LYS+ 58 16.667% * 85.1797% (0.51 10.00 7.21 25.47) = 85.180% kept HN ASP- 70 - HN LYS+ 58 16.667% * 8.9706% (0.97 1.00 1.11 1.03) = 8.971% kept HN ASP- 90 - HN LYS+ 58 16.667% * 3.7501% (0.88 1.00 0.52 0.31) = 3.750% kept HN THR 111 - HN LYS+ 58 16.667% * 2.0137% (0.27 1.00 0.89 0.13) = 2.014% kept HN ASP- 55 - HN LYS+ 58 16.667% * 0.0500% (0.30 1.00 0.02 0.02) = 0.050% HN SER 103 - HN LYS+ 58 16.667% * 0.0360% (0.22 1.00 0.02 0.02) = 0.036% Peak 1377 (3.66, 9.49, 128.40 ppm): 1 chemical-shift based assignment, quality = 0.171, support = 6.16, residual support = 63.2: HA2 GLY 59 - HN LYS+ 58 100.000% *100.0000% (0.17 6.16 63.17) = 100.000% kept Peak 1378 (6.71, 9.49, 128.40 ppm): 2 chemical-shift based assignments, quality = 0.769, support = 5.49, residual support = 18.7: QD PHE 51 - HN LYS+ 58 50.000% * 61.0882% (0.67 6.95 28.88) = 61.088% kept QD TYR 5 - HN LYS+ 58 50.000% * 38.9118% (0.92 3.21 2.61) = 38.912% kept Peak 1379 (4.58, 8.10, 126.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1380 (8.15, 8.10, 126.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1381 (2.02, 9.13, 124.51 ppm): 28 chemical-shift based assignments, quality = 0.75, support = 3.77, residual support = 42.5: O HB ILE 9 - HN ILE 9 3.571% * 84.3976% (0.76 10.0 4.22 49.38) = 84.398% kept QB MET 18 - HN ILE 9 3.571% * 7.1272% (0.68 1.0 1.88 10.99) = 7.127% kept HG3 GLU- 60 - HN ILE 9 3.571% * 4.1413% (1.00 1.0 0.75 0.52) = 4.141% kept HB2 GLU- 19 - HN ILE 9 3.571% * 3.5272% (0.48 1.0 1.31 0.13) = 3.527% kept HG3 MET 46 - HN ILE 9 3.571% * 0.1045% (0.94 1.0 0.02 2.95) = 0.104% HB3 LYS+ 34 - HN ILE 9 3.571% * 0.0990% (0.89 1.0 0.02 0.02) = 0.099% HB ILE 79 - HN ILE 9 3.571% * 0.0922% (0.83 1.0 0.02 14.10) = 0.092% QB LYS+ 99 - HN ILE 9 3.571% * 0.0922% (0.83 1.0 0.02 0.02) = 0.092% HB VAL 114 - HN ILE 9 3.571% * 0.0844% (0.76 1.0 0.02 0.02) = 0.084% QG MET 102 - HN ILE 9 3.571% * 0.0714% (0.64 1.0 0.02 0.02) = 0.071% HB VAL 97 - HN ILE 9 3.571% * 0.0581% (0.52 1.0 0.02 0.02) = 0.058% QG MET 96 - HN ILE 9 3.571% * 0.0495% (0.45 1.0 0.02 0.02) = 0.050% HB3 MET 26 - HN ILE 9 3.571% * 0.0414% (0.37 1.0 0.02 1.53) = 0.041% HG3 GLN 49 - HN ILE 9 3.571% * 0.0307% (0.28 1.0 0.02 0.02) = 0.031% HG3 GLU- 60 - HN ILE 48 3.571% * 0.0088% (0.08 1.0 0.02 3.43) = 0.009% HG3 MET 46 - HN ILE 48 3.571% * 0.0083% (0.07 1.0 0.02 4.38) = 0.008% HB3 LYS+ 34 - HN ILE 48 3.571% * 0.0078% (0.07 1.0 0.02 0.02) = 0.008% QB LYS+ 99 - HN ILE 48 3.571% * 0.0073% (0.07 1.0 0.02 0.02) = 0.007% HB ILE 79 - HN ILE 48 3.571% * 0.0073% (0.07 1.0 0.02 0.02) = 0.007% HB ILE 9 - HN ILE 48 3.571% * 0.0067% (0.06 1.0 0.02 0.02) = 0.007% HB VAL 114 - HN ILE 48 3.571% * 0.0067% (0.06 1.0 0.02 0.02) = 0.007% QB MET 18 - HN ILE 48 3.571% * 0.0060% (0.05 1.0 0.02 1.19) = 0.006% QG MET 102 - HN ILE 48 3.571% * 0.0057% (0.05 1.0 0.02 0.02) = 0.006% HB VAL 97 - HN ILE 48 3.571% * 0.0046% (0.04 1.0 0.02 0.02) = 0.005% HB2 GLU- 19 - HN ILE 48 3.571% * 0.0043% (0.04 1.0 0.02 0.38) = 0.004% QG MET 96 - HN ILE 48 3.571% * 0.0039% (0.04 1.0 0.02 0.02) = 0.004% HB3 MET 26 - HN ILE 48 3.571% * 0.0033% (0.03 1.0 0.02 0.02) = 0.003% HG3 GLN 49 - HN ILE 48 3.571% * 0.0024% (0.02 1.0 0.02 36.24) = 0.002% Peak 1382 (5.03, 9.13, 124.51 ppm): 4 chemical-shift based assignments, quality = 0.602, support = 2.02, residual support = 4.61: O HA GLU- 8 - HN ILE 9 25.000% * 98.6019% (0.60 10.0 2.05 4.68) = 98.602% kept HA PHE 16 - HN ILE 9 25.000% * 1.3845% (0.45 1.0 0.38 0.02) = 1.385% kept HA GLU- 8 - HN ILE 48 25.000% * 0.0078% (0.05 1.0 0.02 0.02) = 0.008% HA PHE 16 - HN ILE 48 25.000% * 0.0058% (0.04 1.0 0.02 0.02) = 0.006% Peak 1383 (1.84, 9.13, 124.51 ppm): 26 chemical-shift based assignments, quality = 0.519, support = 1.03, residual support = 3.12: HB2 LEU 50 - HN ILE 9 3.846% * 21.9071% (0.96 0.74 0.82) = 21.907% kept QB LYS+ 32 - HN ILE 9 3.846% * 12.3775% (0.76 0.53 0.02) = 12.377% kept QG2 THR 10 - HN ILE 9 3.846% * 10.4025% (0.15 2.24 22.69) = 10.403% kept QB GLU- 60 - HN ILE 9 3.846% * 9.7574% (0.17 1.82 0.52) = 9.757% kept HG3 PRO 17 - HN ILE 9 3.846% * 9.4924% (0.72 0.43 0.22) = 9.492% kept HG2 LYS+ 32 - HN ILE 9 3.846% * 8.2328% (0.89 0.30 0.02) = 8.233% kept HB2 LEU 50 - HN ILE 48 3.846% * 6.8476% (0.08 2.92 3.60) = 6.848% kept HB3 MET 46 - HN ILE 9 3.846% * 4.3598% (0.31 0.46 2.95) = 4.360% kept HB3 LYS+ 58 - HN ILE 9 3.846% * 2.1029% (0.20 0.35 0.02) = 2.103% kept HB3 MET 46 - HN ILE 48 3.846% * 1.8453% (0.02 2.46 4.38) = 1.845% kept HB2 LYS+ 58 - HN ILE 48 3.846% * 1.8078% (0.03 1.98 1.57) = 1.808% kept HG2 LYS+ 32 - HN ILE 48 3.846% * 1.4900% (0.07 0.68 0.81) = 1.490% kept HB2 LEU 35 - HN ILE 9 3.846% * 1.2702% (0.48 0.09 0.02) = 1.270% kept HG LEU 35 - HN ILE 9 3.846% * 1.2572% (0.48 0.08 0.02) = 1.257% kept QB LYS+ 32 - HN ILE 48 3.846% * 1.1566% (0.06 0.62 0.81) = 1.157% kept HB2 LYS+ 69 - HN ILE 9 3.846% * 1.0048% (0.15 0.21 0.02) = 1.005% kept HB3 LYS+ 58 - HN ILE 48 3.846% * 0.9772% (0.02 2.03 1.57) = 0.977% HB VAL 82 - HN ILE 48 3.846% * 0.8545% (0.06 0.46 4.22) = 0.854% HB2 LEU 35 - HN ILE 48 3.846% * 0.7226% (0.04 0.61 0.14) = 0.723% HG3 PRO 17 - HN ILE 48 3.846% * 0.5957% (0.06 0.34 0.02) = 0.596% HB VAL 82 - HN ILE 9 3.846% * 0.4684% (0.76 0.02 0.15) = 0.468% QG2 THR 10 - HN ILE 48 3.846% * 0.4520% (0.01 1.23 0.68) = 0.452% HG LEU 35 - HN ILE 48 3.846% * 0.3718% (0.04 0.31 0.14) = 0.372% HB2 LYS+ 58 - HN ILE 9 3.846% * 0.2300% (0.37 0.02 0.02) = 0.230% QB GLU- 60 - HN ILE 48 3.846% * 0.0085% (0.01 0.02 3.43) = 0.009% HB2 LYS+ 69 - HN ILE 48 3.846% * 0.0075% (0.01 0.02 0.02) = 0.007% Peak 1384 (9.13, 9.13, 124.51 ppm): 2 diagonal assignments: HN ILE 9 - HN ILE 9 (0.99) kept HN ILE 48 - HN ILE 48 (0.02) kept Peak 1385 (1.49, 9.13, 124.51 ppm): 16 chemical-shift based assignments, quality = 0.715, support = 2.86, residual support = 31.4: HG12 ILE 9 - HN ILE 9 6.250% * 42.8001% (0.72 3.62 49.38) = 42.800% kept QG2 THR 10 - HN ILE 9 6.250% * 35.1584% (0.96 2.24 22.69) = 35.158% kept HB3 ARG+ 47 - HN ILE 48 6.250% * 7.1245% (0.07 6.16 25.92) = 7.124% kept HB2 LYS+ 21 - HN ILE 9 6.250% * 4.6877% (0.80 0.36 0.31) = 4.688% kept HB2 LYS+ 21 - HN ILE 48 6.250% * 1.9241% (0.06 1.86 22.74) = 1.924% kept HB3 LYS+ 58 - HN ILE 9 6.250% * 1.6209% (0.29 0.35 0.02) = 1.621% kept QG2 THR 10 - HN ILE 48 6.250% * 1.5278% (0.08 1.23 0.68) = 1.528% kept QG LYS+ 33 - HN ILE 9 6.250% * 1.4868% (0.96 0.09 0.02) = 1.487% kept QD LYS+ 32 - HN ILE 9 6.250% * 1.3546% (0.28 0.30 0.02) = 1.355% kept HG12 ILE 79 - HN ILE 9 6.250% * 0.8719% (0.28 0.19 14.10) = 0.872% HB3 LYS+ 58 - HN ILE 48 6.250% * 0.7532% (0.02 2.03 1.57) = 0.753% QG LYS+ 33 - HN ILE 48 6.250% * 0.3652% (0.08 0.29 1.05) = 0.365% HB3 ARG+ 47 - HN ILE 9 6.250% * 0.2917% (0.89 0.02 1.17) = 0.292% HG12 ILE 9 - HN ILE 48 6.250% * 0.0187% (0.06 0.02 0.02) = 0.019% HG12 ILE 79 - HN ILE 48 6.250% * 0.0072% (0.02 0.02 0.02) = 0.007% QD LYS+ 32 - HN ILE 48 6.250% * 0.0072% (0.02 0.02 0.81) = 0.007% Peak 1386 (0.85, 9.13, 124.51 ppm): 22 chemical-shift based assignments, quality = 0.811, support = 3.2, residual support = 35.8: QG2 ILE 9 - HN ILE 9 4.545% * 37.1487% (0.86 4.08 49.38) = 37.149% kept QD1 ILE 9 - HN ILE 9 4.545% * 34.3210% (0.94 3.45 49.38) = 34.321% kept QD1 LEU 50 - HN ILE 9 4.545% * 17.0294% (0.72 2.23 0.82) = 17.029% kept HG LEU 71 - HN ILE 9 4.545% * 4.7213% (0.41 1.09 0.18) = 4.721% kept QD1 LEU 7 - HN ILE 9 4.545% * 2.2401% (0.48 0.44 0.45) = 2.240% kept QG2 ILE 79 - HN ILE 9 4.545% * 2.1665% (0.56 0.36 14.10) = 2.166% kept HG LEU 71 - HN ILE 48 4.545% * 1.3395% (0.03 3.91 0.73) = 1.340% kept QD1 LEU 68 - HN ILE 9 4.545% * 0.2082% (0.99 0.02 0.02) = 0.208% QD2 LEU 37 - HN ILE 9 4.545% * 0.2027% (0.96 0.02 0.02) = 0.203% QG1 VAL 84 - HN ILE 9 4.545% * 0.1884% (0.89 0.02 0.02) = 0.188% QG2 VAL 39 - HN ILE 9 4.545% * 0.1755% (0.83 0.02 0.02) = 0.175% QG2 VAL 84 - HN ILE 9 4.545% * 0.1274% (0.60 0.02 0.02) = 0.127% QD1 LEU 68 - HN ILE 48 4.545% * 0.0165% (0.08 0.02 0.02) = 0.016% QD2 LEU 37 - HN ILE 48 4.545% * 0.0161% (0.08 0.02 0.02) = 0.016% QD1 ILE 9 - HN ILE 48 4.545% * 0.0157% (0.07 0.02 0.02) = 0.016% QG1 VAL 84 - HN ILE 48 4.545% * 0.0149% (0.07 0.02 0.02) = 0.015% QG2 ILE 9 - HN ILE 48 4.545% * 0.0144% (0.07 0.02 0.02) = 0.014% QG2 VAL 39 - HN ILE 48 4.545% * 0.0139% (0.07 0.02 0.18) = 0.014% QD1 LEU 50 - HN ILE 48 4.545% * 0.0121% (0.06 0.02 3.60) = 0.012% QG2 VAL 84 - HN ILE 48 4.545% * 0.0101% (0.05 0.02 0.02) = 0.010% QG2 ILE 79 - HN ILE 48 4.545% * 0.0094% (0.04 0.02 0.02) = 0.009% QD1 LEU 7 - HN ILE 48 4.545% * 0.0081% (0.04 0.02 0.02) = 0.008% Peak 1387 (5.52, 9.13, 124.51 ppm): 2 chemical-shift based assignments, quality = 0.832, support = 4.26, residual support = 49.4: O HA ILE 9 - HN ILE 9 50.000% * 99.9921% (0.83 10.0 4.26 49.38) = 99.992% kept HA ILE 9 - HN ILE 48 50.000% * 0.0079% (0.07 1.0 0.02 0.02) = 0.008% Peak 1388 (8.85, 9.13, 124.51 ppm): 6 chemical-shift based assignments, quality = 0.833, support = 3.39, residual support = 9.84: T HN MET 18 - HN ILE 9 16.667% * 88.6300% (0.86 10.00 3.68 10.99) = 88.630% kept HN TYR 5 - HN ILE 9 16.667% * 6.5023% (0.99 1.00 1.28 0.84) = 6.502% kept T HN MET 18 - HN ILE 48 16.667% * 4.0476% (0.07 10.00 1.15 1.19) = 4.048% kept HN THR 62 - HN ILE 9 16.667% * 0.4960% (0.25 1.00 0.39 0.02) = 0.496% HN TYR 5 - HN ILE 48 16.667% * 0.3220% (0.08 1.00 0.80 4.14) = 0.322% HN THR 62 - HN ILE 48 16.667% * 0.0020% (0.02 1.00 0.02 0.02) = 0.002% Peak 1390 (8.12, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.875, support = 2.33, residual support = 3.37: HN GLU- 8 - HN ILE 9 7.143% * 71.2954% (0.98 3.00 4.68) = 71.295% kept HN LEU 71 - HN ILE 9 7.143% * 9.7309% (0.37 1.07 0.18) = 9.731% kept HN LYS+ 119 - HN ILE 9 7.143% * 8.1166% (0.94 0.35 0.02) = 8.117% kept HN GLY 25 - HN ILE 9 7.143% * 5.4914% (0.72 0.31 0.02) = 5.491% kept HN THR 2 - HN ILE 9 7.143% * 3.0155% (0.86 0.14 0.02) = 3.015% kept HN LEU 71 - HN ILE 48 7.143% * 1.6284% (0.03 2.26 0.73) = 1.628% kept HN THR 106 - HN ILE 9 7.143% * 0.2936% (0.60 0.02 0.02) = 0.294% HN TYR 100 - HN ILE 9 7.143% * 0.1651% (0.34 0.02 0.02) = 0.165% HN GLY 25 - HN ILE 48 7.143% * 0.1195% (0.06 0.09 0.02) = 0.119% HN GLU- 8 - HN ILE 48 7.143% * 0.0376% (0.08 0.02 0.02) = 0.038% HN LYS+ 119 - HN ILE 48 7.143% * 0.0363% (0.07 0.02 0.02) = 0.036% HN THR 2 - HN ILE 48 7.143% * 0.0333% (0.07 0.02 0.02) = 0.033% HN THR 106 - HN ILE 48 7.143% * 0.0233% (0.05 0.02 0.02) = 0.023% HN TYR 100 - HN ILE 48 7.143% * 0.0131% (0.03 0.02 0.02) = 0.013% Peak 1391 (1.05, 9.13, 124.51 ppm): 8 chemical-shift based assignments, quality = 0.675, support = 1.29, residual support = 4.45: HB3 LEU 50 - HN ILE 9 12.500% * 31.3692% (0.98 0.89 0.82) = 31.369% kept QD2 LEU 71 - HN ILE 9 12.500% * 28.9938% (0.98 0.82 0.18) = 28.994% kept QG2 THR 10 - HN ILE 9 12.500% * 15.6181% (0.19 2.24 22.69) = 15.618% kept HB3 LEU 50 - HN ILE 48 12.500% * 9.4123% (0.08 3.36 3.60) = 9.412% kept QB ALA 81 - HN ILE 9 12.500% * 8.5221% (0.52 0.45 2.12) = 8.522% kept QD2 LEU 71 - HN ILE 48 12.500% * 4.0075% (0.08 1.43 0.73) = 4.007% kept QB ALA 81 - HN ILE 48 12.500% * 1.3983% (0.04 0.93 3.60) = 1.398% kept QG2 THR 10 - HN ILE 48 12.500% * 0.6787% (0.02 1.23 0.68) = 0.679% Peak 1392 (2.33, 9.13, 124.51 ppm): 4 chemical-shift based assignments, quality = 0.633, support = 0.739, residual support = 0.66: HG2 GLU- 60 - HN ILE 9 25.000% * 79.4696% (0.76 0.77 0.52) = 79.470% kept HG2 GLN 56 - HN ILE 9 25.000% * 12.0174% (0.20 0.45 0.02) = 12.017% kept HG2 GLU- 60 - HN ILE 48 25.000% * 7.2212% (0.06 0.88 3.43) = 7.221% kept HG2 GLN 56 - HN ILE 48 25.000% * 1.2917% (0.02 0.61 0.02) = 1.292% kept Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1394 (4.79, 8.40, 122.50 ppm): 2 chemical-shift based assignments, quality = 0.185, support = 5.71, residual support = 51.3: O HA GLN 49 - HN LEU 50 50.000% * 99.6180% (0.19 10.0 5.73 51.48) = 99.618% kept HA GLN 49 - HN ARG+ 110 50.000% * 0.3820% (0.71 1.0 0.02 0.02) = 0.382% Peak 1395 (4.28, 8.40, 122.50 ppm): 14 chemical-shift based assignments, quality = 0.874, support = 0.972, residual support = 2.67: O HA LYS+ 109 - HN ARG+ 110 7.143% * 96.6201% (0.88 10.0 1.00 2.74) = 96.620% kept HA THR 111 - HN ARG+ 110 7.143% * 2.5326% (0.97 1.0 0.24 0.82) = 2.533% kept HB THR 62 - HN ARG+ 110 7.143% * 0.1932% (0.88 1.0 0.02 0.02) = 0.193% HA LEU 35 - HN ARG+ 110 7.143% * 0.1647% (0.75 1.0 0.02 0.02) = 0.165% HB2 SER 27 - HN ARG+ 110 7.143% * 0.1394% (0.63 1.0 0.02 0.02) = 0.139% HA THR 111 - HN LEU 50 7.143% * 0.0557% (0.25 1.0 0.02 0.02) = 0.056% HB THR 62 - HN LEU 50 7.143% * 0.0504% (0.23 1.0 0.02 0.13) = 0.050% HA LYS+ 109 - HN LEU 50 7.143% * 0.0504% (0.23 1.0 0.02 0.02) = 0.050% HA LEU 71 - HN ARG+ 110 7.143% * 0.0480% (0.22 1.0 0.02 0.02) = 0.048% HA LEU 35 - HN LEU 50 7.143% * 0.0429% (0.20 1.0 0.02 0.46) = 0.043% HA VAL 82 - HN ARG+ 110 7.143% * 0.0426% (0.19 1.0 0.02 0.02) = 0.043% HB2 SER 27 - HN LEU 50 7.143% * 0.0364% (0.17 1.0 0.02 0.65) = 0.036% HA LEU 71 - HN LEU 50 7.143% * 0.0125% (0.06 1.0 0.02 0.18) = 0.013% HA VAL 82 - HN LEU 50 7.143% * 0.0111% (0.05 1.0 0.02 0.02) = 0.011% Peak 1396 (3.93, 8.31, 122.50 ppm): 7 chemical-shift based assignments, quality = 0.207, support = 4.75, residual support = 78.1: O HA LEU 28 - HN LEU 28 14.286% * 62.0195% (0.15 10.0 5.34 119.26) = 62.019% kept HB3 SER 27 - HN LEU 28 14.286% * 23.8875% (0.21 1.0 5.56 16.91) = 23.888% kept HA GLU- 36 - HN LEU 28 14.286% * 9.5526% (0.46 1.0 1.00 0.52) = 9.553% kept HA2 GLY 76 - HN LEU 28 14.286% * 3.8743% (0.49 1.0 0.38 0.15) = 3.874% kept QA GLY 86 - HN LEU 28 14.286% * 0.2731% (0.66 1.0 0.02 0.51) = 0.273% HD3 PRO 23 - HN LEU 28 14.286% * 0.2129% (0.52 1.0 0.02 0.02) = 0.213% QA GLY 87 - HN LEU 28 14.286% * 0.1802% (0.44 1.0 0.02 0.02) = 0.180% Peak 1397 (1.35, 8.31, 122.50 ppm): 11 chemical-shift based assignments, quality = 0.611, support = 4.95, residual support = 108.9: O HB3 LEU 28 - HN LEU 28 9.091% * 83.9584% (0.65 10.0 5.34 119.26) = 83.958% kept HG LEU 28 - HN LEU 28 9.091% * 7.2955% (0.21 1.0 5.43 119.26) = 7.295% kept QG2 THR 10 - HN LEU 28 9.091% * 3.8916% (0.62 1.0 0.97 0.10) = 3.892% kept HG3 ARG+ 47 - HN LEU 28 9.091% * 3.7629% (0.64 1.0 0.91 1.75) = 3.763% kept HB3 LEU 35 - HN LEU 28 9.091% * 0.7540% (0.44 1.0 0.27 0.44) = 0.754% HB2 LYS+ 20 - HN LEU 28 9.091% * 0.0840% (0.65 1.0 0.02 0.02) = 0.084% QG LYS+ 109 - HN LEU 28 9.091% * 0.0823% (0.64 1.0 0.02 0.02) = 0.082% HB3 LEU 7 - HN LEU 28 9.091% * 0.0665% (0.52 1.0 0.02 0.51) = 0.066% QG LYS+ 120 - HN LEU 28 9.091% * 0.0563% (0.44 1.0 0.02 0.02) = 0.056% HG3 LYS+ 58 - HN LEU 28 9.091% * 0.0269% (0.21 1.0 0.02 0.02) = 0.027% HG2 LYS+ 20 - HN LEU 28 9.091% * 0.0217% (0.17 1.0 0.02 0.02) = 0.022% Peak 1398 (2.10, 8.31, 122.50 ppm): 4 chemical-shift based assignments, quality = 0.669, support = 5.65, residual support = 119.1: O HB2 LEU 28 - HN LEU 28 25.000% * 99.8291% (0.67 10.0 5.66 119.26) = 99.829% kept HG3 GLN 56 - HN LEU 28 25.000% * 0.0953% (0.64 1.0 0.02 0.02) = 0.095% HB VAL 43 - HN LEU 28 25.000% * 0.0378% (0.25 1.0 0.02 0.02) = 0.038% HB2 LYS+ 34 - HN LEU 28 25.000% * 0.0378% (0.25 1.0 0.02 0.02) = 0.038% Peak 1399 (4.69, 8.31, 122.50 ppm): 5 chemical-shift based assignments, quality = 0.563, support = 4.66, residual support = 15.9: O HA SER 27 - HN LEU 28 20.000% * 92.1288% (0.56 10.0 4.95 16.91) = 92.129% kept HA ASP- 63 - HN LEU 28 20.000% * 7.0380% (0.61 1.0 1.42 4.03) = 7.038% kept HA MET 18 - HN LEU 28 20.000% * 0.6774% (0.38 1.0 0.22 0.02) = 0.677% HA ASN 88 - HN LEU 28 20.000% * 0.1064% (0.65 1.0 0.02 0.02) = 0.106% HA ASP- 52 - HN LEU 28 20.000% * 0.0495% (0.30 1.0 0.02 0.02) = 0.049% Peak 1400 (0.54, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.118, support = 5.9, residual support = 119.3: QD1 LEU 28 - HN LEU 28 100.000% *100.0000% (0.12 5.90 119.26) = 100.000% kept Peak 1401 (0.82, 8.31, 122.50 ppm): 10 chemical-shift based assignments, quality = 0.262, support = 2.97, residual support = 52.2: QD2 LEU 28 - HN LEU 28 10.000% * 43.5687% (0.13 5.89 119.26) = 43.569% kept HG LEU 71 - HN LEU 28 10.000% * 24.5399% (0.52 0.86 0.67) = 24.540% kept QG2 VAL 39 - HN LEU 28 10.000% * 12.4302% (0.23 0.98 0.30) = 12.430% kept QG2 VAL 84 - HN LEU 28 10.000% * 7.2352% (0.38 0.34 0.02) = 7.235% kept QG2 ILE 9 - HN LEU 28 10.000% * 4.3243% (0.21 0.38 0.02) = 4.324% kept QG1 VAL 84 - HN LEU 28 10.000% * 3.4758% (0.19 0.33 0.02) = 3.476% kept QD1 ILE 9 - HN LEU 28 10.000% * 3.2095% (0.15 0.39 0.02) = 3.209% kept QD2 LEU 61 - HN LEU 28 10.000% * 0.6480% (0.59 0.02 15.20) = 0.648% QG2 ILE 79 - HN LEU 28 10.000% * 0.4531% (0.41 0.02 0.02) = 0.453% QD2 LEU 7 - HN LEU 28 10.000% * 0.1153% (0.10 0.02 0.51) = 0.115% Peak 1402 (9.35, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.67, support = 7.22, residual support = 68.3: T HN ASN 29 - HN LEU 28 100.000% *100.0000% (0.67 10.00 7.22 68.26) = 100.000% kept Peak 1403 (3.53, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.674, support = 4.82, residual support = 93.8: HA2 GLY 64 - HN LEU 28 100.000% *100.0000% (0.67 4.82 93.83) = 100.000% kept Peak 1404 (4.31, 8.31, 122.50 ppm): 8 chemical-shift based assignments, quality = 0.445, support = 2.85, residual support = 14.5: HB2 SER 27 - HN LEU 28 12.500% * 85.4102% (0.46 3.28 16.91) = 85.410% kept HA ASP- 75 - HN LEU 28 12.500% * 10.1686% (0.36 0.51 0.02) = 10.169% kept HA ASP- 55 - HN LEU 28 12.500% * 2.4782% (0.52 0.09 0.68) = 2.478% kept HA VAL 82 - HN LEU 28 12.500% * 0.7585% (0.68 0.02 0.02) = 0.758% HA SER 95 - HN LEU 28 12.500% * 0.5508% (0.49 0.02 0.02) = 0.551% HA LYS+ 109 - HN LEU 28 12.500% * 0.3118% (0.28 0.02 0.02) = 0.312% HA THR 111 - HN LEU 28 12.500% * 0.1891% (0.17 0.02 0.02) = 0.189% HA LYS+ 69 - HN LEU 28 12.500% * 0.1328% (0.12 0.02 0.02) = 0.133% Peak 1405 (7.38, 8.31, 122.50 ppm): 3 chemical-shift based assignments, quality = 0.521, support = 1.41, residual support = 4.7: HN LYS+ 66 - HN LEU 28 33.333% * 83.0302% (0.59 1.53 5.66) = 83.030% kept HD22 ASN 12 - HN LEU 28 33.333% * 16.5429% (0.21 0.86 0.02) = 16.543% kept QE PHE 16 - HN LEU 28 33.333% * 0.4269% (0.23 0.02 0.02) = 0.427% Peak 1406 (8.95, 8.31, 122.50 ppm): 1 chemical-shift based assignment, quality = 0.674, support = 3.95, residual support = 16.9: T HN SER 27 - HN LEU 28 100.000% *100.0000% (0.67 10.00 3.95 16.91) = 100.000% kept Peak 1407 (4.56, 8.34, 122.86 ppm): 24 chemical-shift based assignments, quality = 0.604, support = 3.8, residual support = 14.0: O HA TYR 100 - HN GLU- 101 4.167% * 95.9161% (0.61 10.0 3.94 14.58) = 95.916% kept HB THR 10 - HN GLU- 101 4.167% * 2.2848% (0.80 1.0 0.37 0.02) = 2.285% kept O HA ASP- 112 - HN ASP- 112 4.167% * 1.4789% (0.02 10.0 1.00 0.76) = 1.479% kept HA THR 41 - HN GLU- 101 4.167% * 0.0695% (0.44 1.0 0.02 0.02) = 0.069% HA PHE 91 - HN GLU- 101 4.167% * 0.0408% (0.26 1.0 0.02 0.02) = 0.041% HA SER 45 - HN GLU- 101 4.167% * 0.0367% (0.23 1.0 0.02 0.02) = 0.037% HA LYS+ 20 - HN GLU- 101 4.167% * 0.0329% (0.21 1.0 0.02 0.02) = 0.033% HB THR 10 - HN ASP- 112 4.167% * 0.0207% (0.13 1.0 0.02 0.02) = 0.021% HA ASP- 112 - HN GLU- 101 4.167% * 0.0179% (0.11 1.0 0.02 0.02) = 0.018% HA ASP- 105 - HN GLU- 101 4.167% * 0.0179% (0.11 1.0 0.02 0.02) = 0.018% HA TYR 100 - HN ASP- 112 4.167% * 0.0159% (0.10 1.0 0.02 0.02) = 0.016% HA THR 41 - HN ASP- 112 4.167% * 0.0115% (0.07 1.0 0.02 0.02) = 0.011% HB THR 10 - HN LEU 28 4.167% * 0.0101% (0.06 1.0 0.02 0.10) = 0.010% HA TYR 100 - HN LEU 28 4.167% * 0.0077% (0.05 1.0 0.02 0.02) = 0.008% HA PHE 91 - HN ASP- 112 4.167% * 0.0067% (0.04 1.0 0.02 0.02) = 0.007% HA SER 45 - HN ASP- 112 4.167% * 0.0061% (0.04 1.0 0.02 0.02) = 0.006% HA THR 41 - HN LEU 28 4.167% * 0.0056% (0.04 1.0 0.02 0.02) = 0.006% HA LYS+ 20 - HN ASP- 112 4.167% * 0.0054% (0.03 1.0 0.02 0.02) = 0.005% HA PHE 91 - HN LEU 28 4.167% * 0.0033% (0.02 1.0 0.02 0.02) = 0.003% HA SER 45 - HN LEU 28 4.167% * 0.0030% (0.02 1.0 0.02 0.02) = 0.003% HA ASP- 105 - HN ASP- 112 4.167% * 0.0030% (0.02 1.0 0.02 0.02) = 0.003% HA LYS+ 20 - HN LEU 28 4.167% * 0.0027% (0.02 1.0 0.02 0.02) = 0.003% HA ASP- 105 - HN LEU 28 4.167% * 0.0014% (0.01 1.0 0.02 0.02) = 0.001% HA ASP- 112 - HN LEU 28 4.167% * 0.0014% (0.01 1.0 0.02 0.02) = 0.001% Peak 1408 (8.34, 8.34, 122.86 ppm): 3 diagonal assignments: HN GLU- 101 - HN GLU- 101 (0.78) kept HN ASP- 112 - HN ASP- 112 (0.13) kept HN LEU 28 - HN LEU 28 (0.02) kept Peak 1409 (1.88, 8.34, 122.86 ppm): 36 chemical-shift based assignments, quality = 0.748, support = 3.29, residual support = 11.4: O QB GLU- 101 - HN GLU- 101 2.778% * 99.1703% (0.75 10.0 3.32 11.52) = 99.170% kept HB VAL 39 - HN GLU- 101 2.778% * 0.1103% (0.84 1.0 0.02 0.02) = 0.110% QB GLU- 89 - HN GLU- 101 2.778% * 0.1084% (0.82 1.0 0.02 0.02) = 0.108% QB GLU- 98 - HN GLU- 101 2.778% * 0.1084% (0.82 1.0 0.02 0.02) = 0.108% HB2 LYS+ 69 - HN GLU- 101 2.778% * 0.0845% (0.64 1.0 0.02 0.02) = 0.085% QB GLU- 60 - HN GLU- 101 2.778% * 0.0803% (0.61 1.0 0.02 0.02) = 0.080% HB2 LYS+ 58 - HN GLU- 101 2.778% * 0.0496% (0.38 1.0 0.02 0.02) = 0.050% HB3 LYS+ 33 - HN GLU- 101 2.778% * 0.0341% (0.26 1.0 0.02 0.02) = 0.034% HG3 PRO 17 - HN GLU- 101 2.778% * 0.0194% (0.15 1.0 0.02 0.02) = 0.019% HB VAL 39 - HN ASP- 112 2.778% * 0.0183% (0.14 1.0 0.02 0.02) = 0.018% QB GLU- 89 - HN ASP- 112 2.778% * 0.0179% (0.14 1.0 0.02 0.02) = 0.018% QB GLU- 98 - HN ASP- 112 2.778% * 0.0179% (0.14 1.0 0.02 0.02) = 0.018% HB2 LYS+ 66 - HN GLU- 101 2.778% * 0.0171% (0.13 1.0 0.02 0.02) = 0.017% HB VAL 82 - HN GLU- 101 2.778% * 0.0171% (0.13 1.0 0.02 0.02) = 0.017% QB LYS+ 32 - HN GLU- 101 2.778% * 0.0171% (0.13 1.0 0.02 0.02) = 0.017% QB GLU- 101 - HN ASP- 112 2.778% * 0.0164% (0.12 1.0 0.02 0.02) = 0.016% HB2 LYS+ 69 - HN ASP- 112 2.778% * 0.0140% (0.11 1.0 0.02 0.02) = 0.014% QB GLU- 60 - HN ASP- 112 2.778% * 0.0133% (0.10 1.0 0.02 0.02) = 0.013% HB VAL 39 - HN LEU 28 2.778% * 0.0089% (0.07 1.0 0.02 0.30) = 0.009% QB GLU- 89 - HN LEU 28 2.778% * 0.0087% (0.07 1.0 0.02 0.02) = 0.009% QB GLU- 98 - HN LEU 28 2.778% * 0.0087% (0.07 1.0 0.02 0.02) = 0.009% HB2 LYS+ 58 - HN ASP- 112 2.778% * 0.0082% (0.06 1.0 0.02 0.02) = 0.008% QB GLU- 101 - HN LEU 28 2.778% * 0.0080% (0.06 1.0 0.02 0.02) = 0.008% HB2 LYS+ 69 - HN LEU 28 2.778% * 0.0068% (0.05 1.0 0.02 0.02) = 0.007% QB GLU- 60 - HN LEU 28 2.778% * 0.0065% (0.05 1.0 0.02 0.14) = 0.006% HB3 LYS+ 33 - HN ASP- 112 2.778% * 0.0056% (0.04 1.0 0.02 0.02) = 0.006% HB2 LYS+ 58 - HN LEU 28 2.778% * 0.0040% (0.03 1.0 0.02 0.02) = 0.004% HG3 PRO 17 - HN ASP- 112 2.778% * 0.0032% (0.02 1.0 0.02 0.02) = 0.003% QB LYS+ 32 - HN ASP- 112 2.778% * 0.0028% (0.02 1.0 0.02 0.02) = 0.003% HB2 LYS+ 66 - HN ASP- 112 2.778% * 0.0028% (0.02 1.0 0.02 0.02) = 0.003% HB VAL 82 - HN ASP- 112 2.778% * 0.0028% (0.02 1.0 0.02 0.02) = 0.003% HB3 LYS+ 33 - HN LEU 28 2.778% * 0.0028% (0.02 1.0 0.02 0.02) = 0.003% HG3 PRO 17 - HN LEU 28 2.778% * 0.0016% (0.01 1.0 0.02 0.02) = 0.002% HB2 LYS+ 66 - HN LEU 28 2.778% * 0.0014% (0.01 1.0 0.02 5.66) = 0.001% HB VAL 82 - HN LEU 28 2.778% * 0.0014% (0.01 1.0 0.02 0.02) = 0.001% QB LYS+ 32 - HN LEU 28 2.778% * 0.0014% (0.01 1.0 0.02 3.68) = 0.001% Peak 1410 (7.06, 8.34, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.759, support = 3.65, residual support = 17.2: QD TYR 100 - HN GLU- 101 11.111% * 93.0989% (0.81 3.72 14.58) = 93.099% kept HD22 ASN 29 - HN LEU 28 11.111% * 5.2517% (0.05 3.45 68.26) = 5.252% kept QD TYR 100 - HN ASP- 112 11.111% * 1.0566% (0.13 0.26 0.02) = 1.057% kept HD22 ASN 29 - HN GLU- 101 11.111% * 0.3768% (0.61 0.02 0.02) = 0.377% QD TYR 107 - HN GLU- 101 11.111% * 0.0909% (0.15 0.02 0.02) = 0.091% HD22 ASN 29 - HN ASP- 112 11.111% * 0.0623% (0.10 0.02 0.02) = 0.062% QD TYR 100 - HN LEU 28 11.111% * 0.0404% (0.07 0.02 0.02) = 0.040% QD TYR 107 - HN ASP- 112 11.111% * 0.0150% (0.02 0.02 0.02) = 0.015% QD TYR 107 - HN LEU 28 11.111% * 0.0073% (0.01 0.02 0.02) = 0.007% Peak 1413 (4.78, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1414 (8.28, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1415 (4.38, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1416 (1.84, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1417 (8.57, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1418 (1.14, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1419 (4.24, 8.28, 115.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1420 (2.42, 8.34, 123.76 ppm): 3 chemical-shift based assignments, quality = 0.313, support = 3.57, residual support = 32.5: O HB3 ASP- 83 - HN ASP- 83 33.333% * 97.9369% (0.30 10.0 3.64 33.13) = 97.937% kept HG3 MET 26 - HN ASP- 83 33.333% * 2.0188% (0.88 1.0 0.14 0.02) = 2.019% kept HB3 ASP- 55 - HN ASP- 83 33.333% * 0.0443% (0.14 1.0 0.02 0.02) = 0.044% Peak 1421 (2.85, 8.34, 123.76 ppm): 1 chemical-shift based assignment, quality = 0.301, support = 3.5, residual support = 33.1: O HB2 ASP- 83 - HN ASP- 83 100.000% *100.0000% (0.30 10.0 3.50 33.13) = 100.000% kept Peak 1422 (4.31, 8.34, 123.76 ppm): 7 chemical-shift based assignments, quality = 0.872, support = 3.69, residual support = 12.8: O HA VAL 82 - HN ASP- 83 14.286% * 99.6640% (0.87 10.0 3.70 12.87) = 99.664% kept HB2 SER 27 - HN ASP- 83 14.286% * 0.0768% (0.67 1.0 0.02 0.02) = 0.077% HA ASP- 55 - HN ASP- 83 14.286% * 0.0691% (0.61 1.0 0.02 0.02) = 0.069% HA SER 95 - HN ASP- 83 14.286% * 0.0650% (0.57 1.0 0.02 0.02) = 0.065% HA LYS+ 109 - HN ASP- 83 14.286% * 0.0489% (0.43 1.0 0.02 0.02) = 0.049% HA ASP- 75 - HN ASP- 83 14.286% * 0.0451% (0.40 1.0 0.02 0.02) = 0.045% HA THR 111 - HN ASP- 83 14.286% * 0.0310% (0.27 1.0 0.02 0.02) = 0.031% Peak 1423 (0.85, 8.34, 123.76 ppm): 11 chemical-shift based assignments, quality = 0.76, support = 2.57, residual support = 10.7: QG1 VAL 84 - HN ASP- 83 9.091% * 32.6751% (0.84 2.88 17.06) = 32.675% kept QG2 VAL 39 - HN ASP- 83 9.091% * 29.4970% (0.79 2.74 2.87) = 29.497% kept QG2 VAL 84 - HN ASP- 83 9.091% * 25.0899% (0.61 3.04 17.06) = 25.090% kept QD1 ILE 9 - HN ASP- 83 9.091% * 7.1863% (0.87 0.61 0.02) = 7.186% kept QG2 ILE 9 - HN ASP- 83 9.091% * 3.6417% (0.81 0.33 0.02) = 3.642% kept QD2 LEU 37 - HN ASP- 83 9.091% * 1.1523% (0.81 0.10 0.02) = 1.152% kept QD1 LEU 68 - HN ASP- 83 9.091% * 0.2317% (0.85 0.02 0.02) = 0.232% QG2 ILE 79 - HN ASP- 83 9.091% * 0.1553% (0.57 0.02 0.02) = 0.155% QD1 LEU 50 - HN ASP- 83 9.091% * 0.1553% (0.57 0.02 0.02) = 0.155% HG LEU 71 - HN ASP- 83 9.091% * 0.1168% (0.43 0.02 0.02) = 0.117% QD1 LEU 7 - HN ASP- 83 9.091% * 0.0987% (0.36 0.02 0.02) = 0.099% Peak 1424 (4.86, 8.34, 123.76 ppm): 4 chemical-shift based assignments, quality = 0.833, support = 3.59, residual support = 33.1: O HA ASP- 83 - HN ASP- 83 25.000% * 99.7588% (0.84 10.0 3.60 33.13) = 99.759% kept HA ASP- 54 - HN ASP- 83 25.000% * 0.1018% (0.85 1.0 0.02 1.95) = 0.102% HA ILE 79 - HN ASP- 83 25.000% * 0.0881% (0.74 1.0 0.02 0.02) = 0.088% HA THR 10 - HN ASP- 83 25.000% * 0.0513% (0.43 1.0 0.02 0.02) = 0.051% Peak 1425 (7.34, 8.34, 123.76 ppm): 5 chemical-shift based assignments, quality = 0.54, support = 1.57, residual support = 8.87: HD22 ASN 12 - HN ASP- 83 20.000% * 77.3272% (0.46 1.96 11.46) = 77.327% kept HN VAL 38 - HN ASP- 83 20.000% * 19.8303% (0.85 0.27 0.02) = 19.830% kept HN THR 41 - HN ASP- 83 20.000% * 1.4437% (0.85 0.02 0.02) = 1.444% kept QE PHE 16 - HN ASP- 83 20.000% * 0.7282% (0.43 0.02 0.02) = 0.728% HN THR 14 - HN ASP- 83 20.000% * 0.6707% (0.40 0.02 0.02) = 0.671% Peak 1426 (0.69, 8.34, 123.76 ppm): 6 chemical-shift based assignments, quality = 0.668, support = 3.14, residual support = 10.8: QG1 VAL 82 - HN ASP- 83 16.667% * 83.6356% (0.74 3.61 12.87) = 83.636% kept QG2 VAL 73 - HN ASP- 83 16.667% * 11.0666% (0.36 0.97 0.42) = 11.067% kept QD1 LEU 57 - HN ASP- 83 16.667% * 3.4003% (0.33 0.33 0.02) = 3.400% kept QD1 ILE 79 - HN ASP- 83 16.667% * 0.9029% (0.33 0.09 0.02) = 0.903% QG2 VAL 4 - HN ASP- 83 16.667% * 0.8235% (0.33 0.08 0.02) = 0.823% QG1 VAL 4 - HN ASP- 83 16.667% * 0.1711% (0.27 0.02 0.02) = 0.171% Peak 1427 (1.28, 8.18, 123.80 ppm): 22 chemical-shift based assignments, quality = 0.856, support = 5.34, residual support = 108.8: O HB3 LEU 31 - HN LEU 31 4.545% * 80.0238% (0.95 10.0 5.87 124.95) = 80.024% kept HG LEU 31 - HN LEU 31 4.545% * 5.5249% (0.19 1.0 6.96 124.95) = 5.525% kept HG LEU 50 - HN LEU 31 4.545% * 4.8709% (0.33 1.0 3.56 36.31) = 4.871% kept QG LYS+ 21 - HN LEU 31 4.545% * 4.1766% (0.90 1.0 1.10 4.23) = 4.177% kept QG2 THR 10 - HN LEU 31 4.545% * 3.1258% (0.74 1.0 1.00 0.02) = 3.126% kept QG LYS+ 92 - HN LEU 31 4.545% * 1.0820% (0.65 1.0 0.39 0.02) = 1.082% kept HG12 ILE 48 - HN LEU 31 4.545% * 0.8904% (0.62 1.0 0.34 0.95) = 0.890% HG13 ILE 79 - HN LEU 31 4.545% * 0.0696% (0.83 1.0 0.02 0.02) = 0.070% QG LYS+ 99 - HN LEU 31 4.545% * 0.0696% (0.83 1.0 0.02 0.02) = 0.070% QB ALA 116 - HN LEU 31 4.545% * 0.0642% (0.76 1.0 0.02 0.02) = 0.064% HB3 LYS+ 21 - HN LEU 31 4.545% * 0.0223% (0.27 1.0 0.02 4.23) = 0.022% HB3 LEU 31 - HN ARG+ 115 4.545% * 0.0108% (0.13 1.0 0.02 0.02) = 0.011% QG LYS+ 21 - HN ARG+ 115 4.545% * 0.0102% (0.12 1.0 0.02 0.02) = 0.010% HG13 ILE 79 - HN ARG+ 115 4.545% * 0.0094% (0.11 1.0 0.02 0.02) = 0.009% QG LYS+ 99 - HN ARG+ 115 4.545% * 0.0094% (0.11 1.0 0.02 0.02) = 0.009% QB ALA 116 - HN ARG+ 115 4.545% * 0.0086% (0.10 1.0 0.02 0.02) = 0.009% QG2 THR 10 - HN ARG+ 115 4.545% * 0.0084% (0.10 1.0 0.02 0.02) = 0.008% QG LYS+ 92 - HN ARG+ 115 4.545% * 0.0074% (0.09 1.0 0.02 0.02) = 0.007% HG12 ILE 48 - HN ARG+ 115 4.545% * 0.0070% (0.08 1.0 0.02 0.02) = 0.007% HG LEU 50 - HN ARG+ 115 4.545% * 0.0037% (0.04 1.0 0.02 0.02) = 0.004% HB3 LYS+ 21 - HN ARG+ 115 4.545% * 0.0030% (0.04 1.0 0.02 0.02) = 0.003% HG LEU 31 - HN ARG+ 115 4.545% * 0.0021% (0.03 1.0 0.02 0.02) = 0.002% Peak 1428 (2.07, 8.18, 123.80 ppm): 14 chemical-shift based assignments, quality = 0.9, support = 6.03, residual support = 121.7: O HB2 LEU 31 - HN LEU 31 7.143% * 97.3756% (0.92 10.0 6.14 124.95) = 97.376% kept HB2 LEU 28 - HN LEU 31 7.143% * 2.2360% (0.19 1.0 2.24 3.32) = 2.236% kept HB VAL 38 - HN LEU 31 7.143% * 0.0974% (0.92 1.0 0.02 0.02) = 0.097% HB2 GLN 56 - HN LEU 31 7.143% * 0.0954% (0.90 1.0 0.02 0.02) = 0.095% HB VAL 43 - HN LEU 31 7.143% * 0.0875% (0.83 1.0 0.02 0.02) = 0.088% HG3 GLN 56 - HN LEU 31 7.143% * 0.0281% (0.27 1.0 0.02 0.02) = 0.028% HG3 GLN 49 - HN LEU 31 7.143% * 0.0200% (0.19 1.0 0.02 0.26) = 0.020% HB VAL 38 - HN ARG+ 115 7.143% * 0.0131% (0.12 1.0 0.02 0.02) = 0.013% HB2 LEU 31 - HN ARG+ 115 7.143% * 0.0131% (0.12 1.0 0.02 0.02) = 0.013% HB2 GLN 56 - HN ARG+ 115 7.143% * 0.0128% (0.12 1.0 0.02 0.02) = 0.013% HB VAL 43 - HN ARG+ 115 7.143% * 0.0118% (0.11 1.0 0.02 0.02) = 0.012% HG3 GLN 56 - HN ARG+ 115 7.143% * 0.0038% (0.04 1.0 0.02 0.02) = 0.004% HB2 LEU 28 - HN ARG+ 115 7.143% * 0.0027% (0.03 1.0 0.02 0.02) = 0.003% HG3 GLN 49 - HN ARG+ 115 7.143% * 0.0027% (0.03 1.0 0.02 0.02) = 0.003% Peak 1429 (3.97, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 2.52, residual support = 2.79: HA LEU 28 - HN LEU 31 16.667% * 79.4544% (0.76 2.94 3.32) = 79.454% kept QA GLY 87 - HN LEU 31 16.667% * 10.1862% (0.33 0.88 0.94) = 10.186% kept HA GLU- 36 - HN LEU 31 16.667% * 10.0173% (0.29 0.96 0.56) = 10.017% kept HA LEU 28 - HN ARG+ 115 16.667% * 0.2831% (0.10 0.08 0.02) = 0.283% QA GLY 87 - HN ARG+ 115 16.667% * 0.0310% (0.04 0.02 0.02) = 0.031% HA GLU- 36 - HN ARG+ 115 16.667% * 0.0280% (0.04 0.02 0.02) = 0.028% Peak 1430 (3.83, 8.18, 123.80 ppm): 12 chemical-shift based assignments, quality = 0.876, support = 5.91, residual support = 118.3: O HA LEU 31 - HN LEU 31 8.333% * 94.6805% (0.90 10.0 6.19 124.95) = 94.680% kept HD2 PRO 17 - HN LEU 31 8.333% * 2.8722% (0.39 1.0 1.40 0.02) = 2.872% kept HA1 GLY 64 - HN LEU 31 8.333% * 1.6485% (0.65 1.0 0.48 0.02) = 1.648% kept QB SER 103 - HN LEU 31 8.333% * 0.6328% (0.46 1.0 0.26 0.02) = 0.633% QB SER 113 - HN LEU 31 8.333% * 0.0966% (0.92 1.0 0.02 0.02) = 0.097% HA2 GLY 108 - HN LEU 31 8.333% * 0.0198% (0.19 1.0 0.02 0.02) = 0.020% QB SER 113 - HN ARG+ 115 8.333% * 0.0130% (0.12 1.0 0.02 0.02) = 0.013% HA LEU 31 - HN ARG+ 115 8.333% * 0.0127% (0.12 1.0 0.02 0.02) = 0.013% HA1 GLY 64 - HN ARG+ 115 8.333% * 0.0093% (0.09 1.0 0.02 0.02) = 0.009% QB SER 103 - HN ARG+ 115 8.333% * 0.0066% (0.06 1.0 0.02 0.02) = 0.007% HD2 PRO 17 - HN ARG+ 115 8.333% * 0.0055% (0.05 1.0 0.02 0.02) = 0.006% HA2 GLY 108 - HN ARG+ 115 8.333% * 0.0027% (0.03 1.0 0.02 0.02) = 0.003% Peak 1431 (2.49, 8.18, 123.80 ppm): 10 chemical-shift based assignments, quality = 0.386, support = 3.13, residual support = 9.57: HB3 ASP- 30 - HN LEU 31 10.000% * 96.0588% (0.39 3.26 9.97) = 96.059% kept QB ASP- 15 - HN LEU 31 10.000% * 1.1962% (0.80 0.02 0.02) = 1.196% kept HB3 ASP- 54 - HN LEU 31 10.000% * 0.8686% (0.58 0.02 0.02) = 0.869% HB3 ASP- 63 - HN LEU 31 10.000% * 0.6971% (0.46 0.02 0.02) = 0.697% HB3 ASP- 90 - HN LEU 31 10.000% * 0.6421% (0.43 0.02 0.02) = 0.642% QB ASP- 15 - HN ARG+ 115 10.000% * 0.1609% (0.11 0.02 0.02) = 0.161% HB3 ASP- 54 - HN ARG+ 115 10.000% * 0.1169% (0.08 0.02 0.02) = 0.117% HB3 ASP- 63 - HN ARG+ 115 10.000% * 0.0938% (0.06 0.02 0.02) = 0.094% HB3 ASP- 90 - HN ARG+ 115 10.000% * 0.0864% (0.06 0.02 0.02) = 0.086% HB3 ASP- 30 - HN ARG+ 115 10.000% * 0.0792% (0.05 0.02 0.02) = 0.079% Peak 1432 (8.75, 8.18, 123.80 ppm): 4 chemical-shift based assignments, quality = 0.836, support = 8.68, residual support = 75.9: T HN LYS+ 32 - HN LEU 31 25.000% * 88.4325% (0.86 10.00 9.40 85.36) = 88.432% kept HN LYS+ 20 - HN LEU 31 25.000% * 11.5023% (0.69 1.00 3.21 3.64) = 11.502% kept HN LYS+ 32 - HN ARG+ 115 25.000% * 0.0556% (0.12 1.00 0.09 0.02) = 0.056% HN LYS+ 20 - HN ARG+ 115 25.000% * 0.0096% (0.09 1.00 0.02 0.02) = 0.010% Peak 1433 (0.83, 8.18, 123.80 ppm): 20 chemical-shift based assignments, quality = 0.777, support = 0.56, residual support = 0.312: HG LEU 71 - HN LEU 31 5.000% * 43.3376% (0.92 0.76 0.70) = 43.338% kept QG2 VAL 84 - HN LEU 31 5.000% * 26.4814% (0.80 0.53 0.02) = 26.481% kept QG2 ILE 79 - HN LEU 31 5.000% * 18.5473% (0.83 0.36 0.02) = 18.547% kept QD1 LEU 68 - HN LEU 31 5.000% * 3.8855% (0.21 0.29 0.02) = 3.886% kept QD2 LEU 37 - HN LEU 31 5.000% * 3.5533% (0.17 0.34 0.02) = 3.553% kept QD2 LEU 61 - HN LEU 31 5.000% * 0.7194% (0.58 0.02 0.02) = 0.719% QG2 VAL 39 - HN LEU 31 5.000% * 0.7194% (0.58 0.02 0.02) = 0.719% QG2 ILE 9 - HN LEU 31 5.000% * 0.6715% (0.54 0.02 0.02) = 0.672% QG1 VAL 84 - HN LEU 31 5.000% * 0.6240% (0.50 0.02 0.02) = 0.624% QD1 ILE 9 - HN LEU 31 5.000% * 0.5318% (0.43 0.02 0.02) = 0.532% HG LEU 71 - HN ARG+ 115 5.000% * 0.1540% (0.12 0.02 0.02) = 0.154% QG2 ILE 79 - HN ARG+ 115 5.000% * 0.1384% (0.11 0.02 0.02) = 0.138% QG2 VAL 84 - HN ARG+ 115 5.000% * 0.1333% (0.11 0.02 0.02) = 0.133% QG2 VAL 39 - HN ARG+ 115 5.000% * 0.0968% (0.08 0.02 0.02) = 0.097% QD2 LEU 61 - HN ARG+ 115 5.000% * 0.0968% (0.08 0.02 0.02) = 0.097% QG2 ILE 9 - HN ARG+ 115 5.000% * 0.0904% (0.07 0.02 0.02) = 0.090% QG1 VAL 84 - HN ARG+ 115 5.000% * 0.0840% (0.07 0.02 0.02) = 0.084% QD1 ILE 9 - HN ARG+ 115 5.000% * 0.0715% (0.06 0.02 0.02) = 0.072% QD1 LEU 68 - HN ARG+ 115 5.000% * 0.0355% (0.03 0.02 0.02) = 0.036% QD2 LEU 37 - HN ARG+ 115 5.000% * 0.0279% (0.02 0.02 0.02) = 0.028% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1434 (0.65, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 4.99, residual support = 97.6: QD1 LEU 31 - HN LEU 31 16.667% * 77.9779% (0.73 6.10 124.95) = 77.978% kept QD1 ILE 48 - HN LEU 31 16.667% * 15.2076% (0.86 1.01 0.95) = 15.208% kept QB ALA 24 - HN LEU 31 16.667% * 6.7244% (0.33 1.18 0.02) = 6.724% kept QD1 ILE 48 - HN ARG+ 115 16.667% * 0.0403% (0.12 0.02 0.02) = 0.040% QD1 LEU 31 - HN ARG+ 115 16.667% * 0.0344% (0.10 0.02 0.02) = 0.034% QB ALA 24 - HN ARG+ 115 16.667% * 0.0153% (0.04 0.02 0.02) = 0.015% Peak 1435 (1.84, 8.18, 123.80 ppm): 22 chemical-shift based assignments, quality = 0.732, support = 4.33, residual support = 63.6: HG2 LYS+ 32 - HN LEU 31 4.545% * 40.9099% (0.92 5.56 85.36) = 40.910% kept QB LYS+ 32 - HN LEU 31 4.545% * 28.9816% (0.62 5.88 85.36) = 28.982% kept HB2 LEU 50 - HN LEU 31 4.545% * 7.9866% (0.95 1.05 36.31) = 7.987% kept HG LEU 35 - HN LEU 31 4.545% * 7.5248% (0.58 1.63 7.93) = 7.525% kept HB2 LEU 35 - HN LEU 31 4.545% * 4.6771% (0.58 1.01 7.93) = 4.677% kept HB2 LYS+ 58 - HN LEU 31 4.545% * 2.6666% (0.27 1.26 0.02) = 2.667% kept HB3 MET 46 - HN LEU 31 4.545% * 2.2468% (0.39 0.72 3.01) = 2.247% kept HB3 LYS+ 58 - HN LEU 31 4.545% * 2.1875% (0.20 1.37 0.02) = 2.188% kept HG3 PRO 17 - HN LEU 31 4.545% * 1.4032% (0.58 0.30 0.02) = 1.403% kept QG2 THR 10 - HN LEU 31 4.545% * 1.1917% (0.15 1.00 0.02) = 1.192% kept HB VAL 82 - HN LEU 31 4.545% * 0.0986% (0.62 0.02 0.13) = 0.099% HB2 LEU 50 - HN ARG+ 115 4.545% * 0.0205% (0.13 0.02 0.02) = 0.020% HG2 LYS+ 32 - HN ARG+ 115 4.545% * 0.0198% (0.12 0.02 0.02) = 0.020% HB VAL 82 - HN ARG+ 115 4.545% * 0.0133% (0.08 0.02 0.02) = 0.013% QB LYS+ 32 - HN ARG+ 115 4.545% * 0.0133% (0.08 0.02 0.02) = 0.013% HG3 PRO 17 - HN ARG+ 115 4.545% * 0.0124% (0.08 0.02 0.02) = 0.012% HB2 LEU 35 - HN ARG+ 115 4.545% * 0.0124% (0.08 0.02 0.02) = 0.012% HG LEU 35 - HN ARG+ 115 4.545% * 0.0124% (0.08 0.02 0.02) = 0.012% HB3 MET 46 - HN ARG+ 115 4.545% * 0.0084% (0.05 0.02 0.02) = 0.008% HB2 LYS+ 58 - HN ARG+ 115 4.545% * 0.0057% (0.04 0.02 0.02) = 0.006% HB3 LYS+ 58 - HN ARG+ 115 4.545% * 0.0043% (0.03 0.02 0.02) = 0.004% QG2 THR 10 - HN ARG+ 115 4.545% * 0.0032% (0.02 0.02 0.02) = 0.003% Peak 1436 (0.33, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.95, support = 6.59, residual support = 124.8: QD2 LEU 31 - HN LEU 31 50.000% * 99.8448% (0.95 6.60 124.95) = 99.845% kept QD2 LEU 31 - HN ARG+ 115 50.000% * 0.1552% (0.13 0.08 0.02) = 0.155% Peak 1437 (8.18, 8.18, 123.80 ppm): 1 diagonal assignment: HN LEU 31 - HN LEU 31 (0.76) kept Peak 1438 (2.93, 8.18, 123.80 ppm): 24 chemical-shift based assignments, quality = 0.696, support = 2.49, residual support = 8.29: HB2 ASP- 30 - HN LEU 31 4.167% * 29.6202% (0.54 4.12 9.97) = 29.620% kept HD3 LYS+ 33 - HN LEU 31 4.167% * 25.8512% (0.86 2.27 10.45) = 25.851% kept HE2 LYS+ 33 - HN LEU 31 4.167% * 23.5812% (0.86 2.07 10.45) = 23.581% kept HG2 MET 26 - HN LEU 31 4.167% * 9.8384% (0.43 1.73 1.14) = 9.838% kept HE3 LYS+ 58 - HN LEU 31 4.167% * 3.2567% (0.86 0.29 0.02) = 3.257% kept HB3 PHE 16 - HN LEU 31 4.167% * 3.1464% (0.65 0.36 0.02) = 3.146% kept HB2 ASP- 63 - HN LEU 31 4.167% * 2.4100% (0.54 0.33 0.02) = 2.410% kept HB2 PHE 51 - HN LEU 31 4.167% * 1.5656% (0.65 0.18 3.74) = 1.566% kept HB3 TYR 107 - HN LEU 31 4.167% * 0.1645% (0.62 0.02 0.02) = 0.164% HB2 ASP- 70 - HN LEU 31 4.167% * 0.1439% (0.54 0.02 0.36) = 0.144% HB2 ASP- 55 - HN LEU 31 4.167% * 0.0867% (0.33 0.02 0.02) = 0.087% HD3 ARG+ 74 - HN LEU 31 4.167% * 0.0785% (0.29 0.02 0.02) = 0.078% HE3 LYS+ 58 - HN ARG+ 115 4.167% * 0.0307% (0.12 0.02 0.02) = 0.031% HD3 LYS+ 33 - HN ARG+ 115 4.167% * 0.0307% (0.12 0.02 0.02) = 0.031% HE2 LYS+ 33 - HN ARG+ 115 4.167% * 0.0307% (0.12 0.02 0.02) = 0.031% HB3 PHE 16 - HN ARG+ 115 4.167% * 0.0235% (0.09 0.02 0.02) = 0.023% HB2 PHE 51 - HN ARG+ 115 4.167% * 0.0235% (0.09 0.02 0.02) = 0.023% HB3 TYR 107 - HN ARG+ 115 4.167% * 0.0221% (0.08 0.02 0.02) = 0.022% HB2 ASP- 30 - HN ARG+ 115 4.167% * 0.0194% (0.07 0.02 0.02) = 0.019% HB2 ASP- 70 - HN ARG+ 115 4.167% * 0.0194% (0.07 0.02 0.02) = 0.019% HB2 ASP- 63 - HN ARG+ 115 4.167% * 0.0194% (0.07 0.02 0.02) = 0.019% HG2 MET 26 - HN ARG+ 115 4.167% * 0.0153% (0.06 0.02 0.02) = 0.015% HB2 ASP- 55 - HN ARG+ 115 4.167% * 0.0117% (0.04 0.02 0.02) = 0.012% HD3 ARG+ 74 - HN ARG+ 115 4.167% * 0.0106% (0.04 0.02 0.02) = 0.011% Peak 1439 (1.10, 8.18, 123.80 ppm): 14 chemical-shift based assignments, quality = 0.874, support = 4.56, residual support = 64.6: HG3 LYS+ 32 - HN LEU 31 7.143% * 74.7362% (0.95 5.62 85.36) = 74.736% kept HG3 LYS+ 20 - HN LEU 31 7.143% * 18.1283% (0.80 1.63 3.64) = 18.128% kept QG2 THR 10 - HN LEU 31 7.143% * 3.6616% (0.26 1.00 0.02) = 3.662% kept HB3 LYS+ 20 - HN LEU 31 7.143% * 2.9970% (0.24 0.90 3.64) = 2.997% kept QG2 THR 11 - HN LEU 31 7.143% * 0.2456% (0.88 0.02 0.02) = 0.246% QB ALA 81 - HN LEU 31 7.143% * 0.0592% (0.21 0.02 2.01) = 0.059% QG2 THR 2 - HN LEU 31 7.143% * 0.0410% (0.15 0.02 0.02) = 0.041% HG3 LYS+ 32 - HN ARG+ 115 7.143% * 0.0358% (0.13 0.02 0.02) = 0.036% QG2 THR 11 - HN ARG+ 115 7.143% * 0.0330% (0.12 0.02 0.02) = 0.033% HG3 LYS+ 20 - HN ARG+ 115 7.143% * 0.0299% (0.11 0.02 0.02) = 0.030% QG2 THR 10 - HN ARG+ 115 7.143% * 0.0098% (0.04 0.02 0.02) = 0.010% HB3 LYS+ 20 - HN ARG+ 115 7.143% * 0.0089% (0.03 0.02 0.02) = 0.009% QB ALA 81 - HN ARG+ 115 7.143% * 0.0080% (0.03 0.02 0.02) = 0.008% QG2 THR 2 - HN ARG+ 115 7.143% * 0.0055% (0.02 0.02 0.02) = 0.006% Peak 1440 (7.69, 8.18, 123.80 ppm): 8 chemical-shift based assignments, quality = 0.578, support = 4.09, residual support = 9.96: T HN LYS+ 33 - HN LEU 31 12.500% * 93.4669% (0.58 10.00 4.32 10.45) = 93.467% kept HN VAL 73 - HN LEU 31 12.500% * 4.1508% (0.83 1.00 0.62 4.08) = 4.151% kept HN GLY 72 - HN LEU 31 12.500% * 1.9429% (0.17 1.00 1.44 1.34) = 1.943% kept HN THR 42 - HN LEU 31 12.500% * 0.4006% (0.21 1.00 0.23 0.02) = 0.401% HN VAL 73 - HN ARG+ 115 12.500% * 0.0180% (0.11 1.00 0.02 0.02) = 0.018% HN LYS+ 33 - HN ARG+ 115 12.500% * 0.0126% (0.08 1.00 0.02 0.02) = 0.013% HN THR 42 - HN ARG+ 115 12.500% * 0.0046% (0.03 1.00 0.02 0.02) = 0.005% HN GLY 72 - HN ARG+ 115 12.500% * 0.0036% (0.02 1.00 0.02 0.02) = 0.004% Peak 1441 (4.36, 8.18, 123.80 ppm): 18 chemical-shift based assignments, quality = 0.471, support = 1.85, residual support = 2.65: HA ASN 29 - HN LEU 31 5.556% * 40.2809% (0.33 3.53 6.31) = 40.281% kept HA ALA 65 - HN LEU 31 5.556% * 21.6099% (0.69 0.89 0.02) = 21.610% kept HA LYS+ 66 - HN LEU 31 5.556% * 9.2558% (0.27 0.99 0.10) = 9.256% kept HA VAL 4 - HN LEU 31 5.556% * 7.7183% (0.88 0.25 0.80) = 7.718% kept HA ASP- 70 - HN LEU 31 5.556% * 7.4807% (0.17 1.28 0.36) = 7.481% kept HB2 SER 67 - HN LEU 31 5.556% * 6.5385% (0.90 0.21 0.02) = 6.539% kept HA LYS+ 58 - HN LEU 31 5.556% * 3.4822% (0.58 0.17 0.02) = 3.482% kept HA LYS+ 69 - HN LEU 31 5.556% * 2.9127% (0.21 0.39 0.24) = 2.913% kept HA ARG+ 110 - HN LEU 31 5.556% * 0.3003% (0.43 0.02 0.02) = 0.300% HB2 SER 67 - HN ARG+ 115 5.556% * 0.0853% (0.12 0.02 0.02) = 0.085% HA VAL 4 - HN ARG+ 115 5.556% * 0.0832% (0.12 0.02 0.02) = 0.083% HA ALA 65 - HN ARG+ 115 5.556% * 0.0654% (0.09 0.02 0.02) = 0.065% HA LYS+ 58 - HN ARG+ 115 5.556% * 0.0547% (0.08 0.02 0.02) = 0.055% HA ARG+ 110 - HN ARG+ 115 5.556% * 0.0404% (0.06 0.02 0.02) = 0.040% HA ASN 29 - HN ARG+ 115 5.556% * 0.0307% (0.04 0.02 0.02) = 0.031% HA LYS+ 66 - HN ARG+ 115 5.556% * 0.0251% (0.04 0.02 0.02) = 0.025% HA LYS+ 69 - HN ARG+ 115 5.556% * 0.0201% (0.03 0.02 0.02) = 0.020% HA ASP- 70 - HN ARG+ 115 5.556% * 0.0158% (0.02 0.02 0.02) = 0.016% Peak 1442 (5.15, 8.12, 120.47 ppm): 6 chemical-shift based assignments, quality = 0.859, support = 4.02, residual support = 20.6: O HA LEU 7 - HN GLU- 8 16.667% * 99.2646% (0.87 10.0 4.05 20.77) = 99.265% kept HA LEU 7 - HN LEU 71 16.667% * 0.5880% (0.22 1.0 0.47 0.02) = 0.588% HA PHE 51 - HN GLU- 8 16.667% * 0.0960% (0.84 1.0 0.02 0.02) = 0.096% HA PHE 51 - HN LEU 71 16.667% * 0.0240% (0.21 1.0 0.02 0.02) = 0.024% HA THR 11 - HN GLU- 8 16.667% * 0.0219% (0.19 1.0 0.02 0.02) = 0.022% HA THR 11 - HN LEU 71 16.667% * 0.0055% (0.05 1.0 0.02 0.02) = 0.005% Peak 1443 (5.69, 8.12, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.774, support = 2.01, residual support = 2.8: HA ARG+ 78 - HN GLU- 8 50.000% * 82.5513% (0.89 2.06 3.17) = 82.551% kept HA ARG+ 78 - HN LEU 71 50.000% * 17.4487% (0.22 1.75 1.06) = 17.449% kept Peak 1444 (1.37, 8.12, 120.47 ppm): 18 chemical-shift based assignments, quality = 0.716, support = 3.07, residual support = 13.0: HB3 LEU 7 - HN GLU- 8 5.556% * 55.2831% (0.84 4.24 20.77) = 55.283% kept QG2 THR 10 - HN GLU- 8 5.556% * 22.6462% (0.92 1.58 0.79) = 22.646% kept QG2 THR 10 - HN LEU 71 5.556% * 9.5379% (0.23 2.67 6.52) = 9.538% kept HG3 ARG+ 47 - HN LEU 71 5.556% * 4.1475% (0.16 1.71 15.99) = 4.147% kept HB2 LYS+ 20 - HN GLU- 8 5.556% * 3.1083% (0.30 0.67 1.49) = 3.108% kept HG LEU 28 - HN LEU 71 5.556% * 2.2375% (0.23 0.62 0.67) = 2.237% kept HB3 LEU 7 - HN LEU 71 5.556% * 1.3457% (0.21 0.41 0.02) = 1.346% kept QG LYS+ 119 - HN LEU 71 5.556% * 0.6021% (0.13 0.30 0.02) = 0.602% HG LEU 28 - HN GLU- 8 5.556% * 0.2904% (0.93 0.02 0.02) = 0.290% QG LYS+ 109 - HN GLU- 8 5.556% * 0.1946% (0.62 0.02 0.02) = 0.195% HG3 ARG+ 47 - HN GLU- 8 5.556% * 0.1946% (0.62 0.02 0.02) = 0.195% QG LYS+ 119 - HN GLU- 8 5.556% * 0.1583% (0.51 0.02 0.02) = 0.158% HB3 LEU 28 - HN GLU- 8 5.556% * 0.0929% (0.30 0.02 0.02) = 0.093% HB2 ARG+ 74 - HN GLU- 8 5.556% * 0.0527% (0.17 0.02 0.02) = 0.053% QG LYS+ 109 - HN LEU 71 5.556% * 0.0486% (0.16 0.02 0.02) = 0.049% HB3 LEU 28 - HN LEU 71 5.556% * 0.0232% (0.07 0.02 0.67) = 0.023% HB2 LYS+ 20 - HN LEU 71 5.556% * 0.0232% (0.07 0.02 0.02) = 0.023% HB2 ARG+ 74 - HN LEU 71 5.556% * 0.0132% (0.04 0.02 0.02) = 0.013% Peak 1445 (1.86, 8.12, 120.47 ppm): 22 chemical-shift based assignments, quality = 0.586, support = 0.964, residual support = 1.09: QB LYS+ 32 - HN GLU- 8 4.545% * 29.0387% (0.70 1.08 0.99) = 29.039% kept QB GLU- 60 - HN GLU- 8 4.545% * 20.6204% (0.91 0.59 0.61) = 20.620% kept HB2 LYS+ 69 - HN LEU 71 4.545% * 16.8564% (0.22 1.98 2.86) = 16.856% kept HB2 LYS+ 58 - HN GLU- 8 4.545% * 10.6142% (0.96 0.29 0.02) = 10.614% kept HB2 LEU 50 - HN GLU- 8 4.545% * 8.3675% (0.19 1.14 1.66) = 8.368% kept QB LYS+ 32 - HN LEU 71 4.545% * 6.4527% (0.18 0.96 0.77) = 6.453% kept HB2 LYS+ 69 - HN GLU- 8 4.545% * 2.8363% (0.89 0.08 0.02) = 2.836% kept HB VAL 82 - HN LEU 71 4.545% * 1.8894% (0.18 0.28 0.02) = 1.889% kept HG3 PRO 17 - HN GLU- 8 4.545% * 0.5654% (0.74 0.02 0.02) = 0.565% HB VAL 82 - HN GLU- 8 4.545% * 0.5372% (0.70 0.02 0.02) = 0.537% QB GLU- 98 - HN GLU- 8 4.545% * 0.4786% (0.62 0.02 0.02) = 0.479% HB VAL 39 - HN GLU- 8 4.545% * 0.3601% (0.47 0.02 0.02) = 0.360% QB GLU- 89 - HN GLU- 8 4.545% * 0.3042% (0.40 0.02 0.02) = 0.304% QB GLU- 101 - HN GLU- 8 4.545% * 0.2057% (0.27 0.02 0.02) = 0.206% HB2 LYS+ 58 - HN LEU 71 4.545% * 0.1833% (0.24 0.02 0.12) = 0.183% QB GLU- 60 - HN LEU 71 4.545% * 0.1749% (0.23 0.02 0.02) = 0.175% HG3 PRO 17 - HN LEU 71 4.545% * 0.1413% (0.18 0.02 0.02) = 0.141% QB GLU- 98 - HN LEU 71 4.545% * 0.1196% (0.16 0.02 0.02) = 0.120% HB VAL 39 - HN LEU 71 4.545% * 0.0900% (0.12 0.02 7.59) = 0.090% QB GLU- 89 - HN LEU 71 4.545% * 0.0760% (0.10 0.02 0.02) = 0.076% QB GLU- 101 - HN LEU 71 4.545% * 0.0514% (0.07 0.02 0.02) = 0.051% HB2 LEU 50 - HN LEU 71 4.545% * 0.0366% (0.05 0.02 0.18) = 0.037% Peak 1446 (0.83, 8.12, 120.47 ppm): 18 chemical-shift based assignments, quality = 0.482, support = 3.1, residual support = 36.5: QG2 ILE 79 - HN GLU- 8 5.556% * 26.2514% (0.77 1.96 5.25) = 26.251% kept HG LEU 71 - HN LEU 71 5.556% * 25.6294% (0.22 6.65 130.53) = 25.629% kept QG2 ILE 9 - HN GLU- 8 5.556% * 20.4963% (0.47 2.52 4.68) = 20.496% kept QD1 ILE 9 - HN GLU- 8 5.556% * 13.7122% (0.36 2.19 4.68) = 13.712% kept HG LEU 71 - HN GLU- 8 5.556% * 5.8527% (0.89 0.38 0.02) = 5.853% kept QD2 LEU 61 - HN GLU- 8 5.556% * 2.9555% (0.66 0.26 0.02) = 2.956% kept QG2 ILE 79 - HN LEU 71 5.556% * 2.0863% (0.19 0.62 0.29) = 2.086% kept QD1 LEU 68 - HN LEU 71 5.556% * 1.1382% (0.04 1.56 5.21) = 1.138% kept QD1 LEU 68 - HN GLU- 8 5.556% * 0.5399% (0.17 0.18 0.02) = 0.540% QG2 ILE 9 - HN LEU 71 5.556% * 0.3134% (0.12 0.15 0.18) = 0.313% QG2 VAL 84 - HN GLU- 8 5.556% * 0.2552% (0.74 0.02 0.02) = 0.255% QD1 ILE 9 - HN LEU 71 5.556% * 0.2416% (0.09 0.15 0.18) = 0.242% QG2 VAL 39 - HN GLU- 8 5.556% * 0.1757% (0.51 0.02 0.02) = 0.176% QG1 VAL 84 - HN GLU- 8 5.556% * 0.1497% (0.43 0.02 0.02) = 0.150% QG2 VAL 84 - HN LEU 71 5.556% * 0.0638% (0.18 0.02 0.02) = 0.064% QD2 LEU 61 - HN LEU 71 5.556% * 0.0573% (0.17 0.02 1.95) = 0.057% QG2 VAL 39 - HN LEU 71 5.556% * 0.0439% (0.13 0.02 7.59) = 0.044% QG1 VAL 84 - HN LEU 71 5.556% * 0.0374% (0.11 0.02 0.02) = 0.037% Peak 1447 (9.18, 8.12, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.701, support = 3.01, residual support = 4.63: T HN ILE 79 - HN GLU- 8 50.000% * 87.6191% (0.77 10.00 3.27 5.25) = 87.619% kept T HN ILE 79 - HN LEU 71 50.000% * 12.3809% (0.19 10.00 1.13 0.29) = 12.381% kept Peak 1448 (5.02, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 2.32, residual support = 2.2: O HA GLU- 8 - HN GLU- 8 25.000% * 98.4200% (0.24 10.0 2.36 2.23) = 98.420% kept HA PHE 16 - HN GLU- 8 25.000% * 1.4730% (0.81 1.0 0.09 0.02) = 1.473% kept HA PHE 16 - HN LEU 71 25.000% * 0.0824% (0.20 1.0 0.02 0.88) = 0.082% HA GLU- 8 - HN LEU 71 25.000% * 0.0246% (0.06 1.0 0.02 0.02) = 0.025% Peak 1449 (1.71, 8.12, 120.47 ppm): 18 chemical-shift based assignments, quality = 0.38, support = 1.27, residual support = 1.62: QG2 THR 10 - HN GLU- 8 5.556% * 39.3494% (0.41 1.58 0.79) = 39.349% kept QG2 THR 10 - HN LEU 71 5.556% * 16.5729% (0.10 2.67 6.52) = 16.573% kept HD2 LYS+ 33 - HN GLU- 8 5.556% * 13.9507% (0.70 0.33 0.02) = 13.951% kept HB3 LYS+ 58 - HN LEU 71 5.556% * 11.7881% (0.21 0.92 0.12) = 11.788% kept HD2 LYS+ 33 - HN LEU 71 5.556% * 7.3775% (0.18 0.69 2.87) = 7.378% kept QD LYS+ 109 - HN LEU 71 5.556% * 1.2494% (0.24 0.09 0.02) = 1.249% kept QD LYS+ 109 - HN GLU- 8 5.556% * 1.1701% (0.96 0.02 0.02) = 1.170% kept HB VAL 4 - HN GLU- 8 5.556% * 1.1675% (0.96 0.02 0.02) = 1.168% kept QB LYS+ 92 - HN GLU- 8 5.556% * 1.1469% (0.95 0.02 0.02) = 1.147% kept QB LYS+ 92 - HN LEU 71 5.556% * 1.1188% (0.24 0.08 0.02) = 1.119% kept QB LYS+ 120 - HN GLU- 8 5.556% * 1.0494% (0.87 0.02 0.02) = 1.049% kept QB LYS+ 119 - HN GLU- 8 5.556% * 1.0494% (0.87 0.02 0.02) = 1.049% kept HB3 LYS+ 58 - HN GLU- 8 5.556% * 1.0225% (0.84 0.02 0.02) = 1.023% kept HG LEU 37 - HN GLU- 8 5.556% * 0.9369% (0.77 0.02 0.02) = 0.937% HB VAL 4 - HN LEU 71 5.556% * 0.2918% (0.24 0.02 0.02) = 0.292% QB LYS+ 120 - HN LEU 71 5.556% * 0.2622% (0.22 0.02 0.02) = 0.262% QB LYS+ 119 - HN LEU 71 5.556% * 0.2622% (0.22 0.02 0.02) = 0.262% HG LEU 37 - HN LEU 71 5.556% * 0.2341% (0.19 0.02 0.02) = 0.234% Peak 1450 (2.07, 8.12, 120.47 ppm): 14 chemical-shift based assignments, quality = 0.638, support = 0.755, residual support = 0.616: HB2 GLN 56 - HN GLU- 8 7.143% * 31.4908% (0.93 0.79 0.92) = 31.491% kept HB VAL 43 - HN GLU- 8 7.143% * 17.7268% (0.81 0.51 0.27) = 17.727% kept HB2 LEU 31 - HN GLU- 8 7.143% * 13.3653% (0.95 0.33 0.02) = 13.365% kept HB2 GLN 56 - HN LEU 71 7.143% * 12.8467% (0.23 1.28 0.85) = 12.847% kept HG3 GLN 56 - HN GLU- 8 7.143% * 11.3944% (0.24 1.10 0.92) = 11.394% kept HB2 LEU 31 - HN LEU 71 7.143% * 4.9183% (0.24 0.48 0.70) = 4.918% kept HG3 GLN 56 - HN LEU 71 7.143% * 3.4315% (0.06 1.33 0.85) = 3.431% kept HG3 GLN 49 - HN GLU- 8 7.143% * 1.6276% (0.21 0.18 0.02) = 1.628% kept HG3 GLN 49 - HN LEU 71 7.143% * 1.5496% (0.05 0.67 0.02) = 1.550% kept HB VAL 38 - HN GLU- 8 7.143% * 0.8140% (0.95 0.02 0.02) = 0.814% HB2 LEU 28 - HN LEU 71 7.143% * 0.3129% (0.04 0.17 0.67) = 0.313% HB VAL 38 - HN LEU 71 7.143% * 0.2034% (0.24 0.02 1.55) = 0.203% HB VAL 43 - HN LEU 71 7.143% * 0.1733% (0.20 0.02 0.02) = 0.173% HB2 LEU 28 - HN GLU- 8 7.143% * 0.1454% (0.17 0.02 0.02) = 0.145% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1451 (2.32, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.449, support = 1.29, residual support = 0.82: HG2 GLN 56 - HN GLU- 8 25.000% * 55.8929% (0.62 1.21 0.92) = 55.893% kept HG2 GLU- 60 - HN GLU- 8 25.000% * 28.0297% (0.27 1.41 0.61) = 28.030% kept HG2 GLN 56 - HN LEU 71 25.000% * 15.9778% (0.16 1.38 0.85) = 15.978% kept HG2 GLU- 60 - HN LEU 71 25.000% * 0.0996% (0.07 0.02 0.02) = 0.100% Peak 1452 (1.09, 8.12, 120.47 ppm): 10 chemical-shift based assignments, quality = 0.443, support = 1.16, residual support = 1.31: HG3 LYS+ 32 - HN GLU- 8 10.000% * 30.0759% (0.81 0.78 0.99) = 30.076% kept QG2 THR 10 - HN GLU- 8 10.000% * 18.6219% (0.25 1.58 0.79) = 18.622% kept HG3 LYS+ 32 - HN LEU 71 10.000% * 16.2783% (0.20 1.69 0.77) = 16.278% kept HG3 LYS+ 20 - HN GLU- 8 10.000% * 15.5608% (0.47 0.69 1.49) = 15.561% kept QG2 THR 10 - HN LEU 71 10.000% * 7.8430% (0.06 2.67 6.52) = 7.843% kept QG2 THR 11 - HN GLU- 8 10.000% * 4.7565% (0.59 0.17 0.02) = 4.756% kept QB ALA 81 - HN LEU 71 10.000% * 3.7597% (0.13 0.62 0.02) = 3.760% kept QB ALA 81 - HN GLU- 8 10.000% * 1.9152% (0.51 0.08 0.02) = 1.915% kept QG2 THR 11 - HN LEU 71 10.000% * 1.0766% (0.15 0.15 0.02) = 1.077% kept HG3 LYS+ 20 - HN LEU 71 10.000% * 0.1120% (0.12 0.02 0.02) = 0.112% Peak 1453 (8.11, 8.12, 120.47 ppm): 2 diagonal assignments: HN GLU- 8 - HN GLU- 8 (0.91) kept HN LEU 71 - HN LEU 71 (0.11) kept Peak 1454 (3.87, 8.12, 120.47 ppm): 20 chemical-shift based assignments, quality = 0.273, support = 2.31, residual support = 5.63: HA LEU 68 - HN LEU 71 5.000% * 27.1367% (0.23 4.06 5.21) = 27.137% kept HB3 SER 67 - HN LEU 71 5.000% * 20.5035% (0.24 2.97 14.60) = 20.504% kept HA VAL 39 - HN LEU 71 5.000% * 14.6897% (0.22 2.30 7.59) = 14.690% kept HA1 GLY 108 - HN LEU 71 5.000% * 9.2137% (0.24 1.33 0.73) = 9.214% kept HA LYS+ 33 - HN GLU- 8 5.000% * 7.3640% (0.47 0.55 0.02) = 7.364% kept HB THR 41 - HN LEU 71 5.000% * 5.0568% (0.21 0.84 0.52) = 5.057% kept HB3 SER 45 - HN LEU 71 5.000% * 4.5301% (0.23 0.68 0.20) = 4.530% kept QB SER 95 - HN LEU 71 5.000% * 4.0664% (0.21 0.68 0.02) = 4.066% kept HB3 SER 67 - HN GLU- 8 5.000% * 2.2970% (0.96 0.08 0.02) = 2.297% kept HA LEU 68 - HN GLU- 8 5.000% * 2.1214% (0.93 0.08 0.02) = 2.121% kept HA1 GLY 108 - HN GLU- 8 5.000% * 0.5531% (0.96 0.02 0.02) = 0.553% HB3 SER 45 - HN GLU- 8 5.000% * 0.5350% (0.93 0.02 0.02) = 0.535% HA VAL 39 - HN GLU- 8 5.000% * 0.5117% (0.89 0.02 0.02) = 0.512% QB SER 95 - HN GLU- 8 5.000% * 0.4808% (0.84 0.02 0.02) = 0.481% HB THR 41 - HN GLU- 8 5.000% * 0.4808% (0.84 0.02 0.02) = 0.481% HA VAL 38 - HN GLU- 8 5.000% * 0.2279% (0.40 0.02 0.02) = 0.228% HD2 PRO 17 - HN GLU- 8 5.000% * 0.0855% (0.15 0.02 0.02) = 0.086% HA LYS+ 33 - HN LEU 71 5.000% * 0.0674% (0.12 0.02 2.87) = 0.067% HA VAL 38 - HN LEU 71 5.000% * 0.0570% (0.10 0.02 1.55) = 0.057% HD2 PRO 17 - HN LEU 71 5.000% * 0.0214% (0.04 0.02 0.02) = 0.021% Peak 1456 (8.90, 8.12, 120.47 ppm): 4 chemical-shift based assignments, quality = 0.352, support = 3.39, residual support = 18.7: T HN LEU 7 - HN GLU- 8 25.000% * 89.7815% (0.33 10.00 3.73 20.77) = 89.781% kept HN VAL 43 - HN GLU- 8 25.000% * 6.2189% (0.87 1.00 0.53 0.27) = 6.219% kept T HN LEU 7 - HN LEU 71 25.000% * 3.9406% (0.08 10.00 0.35 0.02) = 3.941% kept HN VAL 43 - HN LEU 71 25.000% * 0.0590% (0.22 1.00 0.02 0.02) = 0.059% Peak 1457 (4.51, 8.44, 121.67 ppm): 22 chemical-shift based assignments, quality = 0.164, support = 1.57, residual support = 4.99: O HA THR 14 - HN ASP- 15 4.545% * 61.8930% (0.16 10.0 1.20 2.71) = 61.893% kept HB THR 11 - HN ALA 13 4.545% * 18.1477% (0.23 1.0 2.45 3.12) = 18.148% kept HA THR 14 - HN ALA 13 4.545% * 12.7481% (0.15 1.0 2.64 20.88) = 12.748% kept HA ASP- 90 - HN ASP- 15 4.545% * 3.6704% (0.11 1.0 1.03 2.36) = 3.670% kept HA ASP- 90 - HN ALA 13 4.545% * 1.5757% (0.10 1.0 0.47 0.02) = 1.576% kept HA SER 45 - HN ALA 13 4.545% * 0.3818% (0.09 1.0 0.12 0.02) = 0.382% HA PHE 91 - HN ALA 13 4.545% * 0.2382% (0.09 1.0 0.08 0.02) = 0.238% HB THR 11 - HN ASP- 15 4.545% * 0.1579% (0.24 1.0 0.02 0.02) = 0.158% HA ASP- 93 - HN ASP- 15 4.545% * 0.1471% (0.23 1.0 0.02 0.02) = 0.147% HA ASP- 93 - HN ALA 13 4.545% * 0.1380% (0.21 1.0 0.02 0.02) = 0.138% HA MET 96 - HN ASP- 15 4.545% * 0.1331% (0.20 1.0 0.02 0.02) = 0.133% HA MET 96 - HN ALA 13 4.545% * 0.1248% (0.19 1.0 0.02 0.02) = 0.125% HA PRO 23 - HN ASP- 15 4.545% * 0.1157% (0.18 1.0 0.02 0.02) = 0.116% HA PRO 23 - HN ALA 13 4.545% * 0.1085% (0.17 1.0 0.02 0.02) = 0.109% HA LYS+ 20 - HN ASP- 15 4.545% * 0.0714% (0.11 1.0 0.02 0.02) = 0.071% HA LYS+ 20 - HN ALA 13 4.545% * 0.0670% (0.10 1.0 0.02 0.02) = 0.067% HA SER 45 - HN ASP- 15 4.545% * 0.0655% (0.10 1.0 0.02 0.02) = 0.065% HA PHE 91 - HN ASP- 15 4.545% * 0.0598% (0.09 1.0 0.02 0.02) = 0.060% HA THR 62 - HN ASP- 15 4.545% * 0.0492% (0.08 1.0 0.02 0.02) = 0.049% HA THR 62 - HN ALA 13 4.545% * 0.0461% (0.07 1.0 0.02 0.02) = 0.046% HA THR 41 - HN ASP- 15 4.545% * 0.0315% (0.05 1.0 0.02 0.02) = 0.032% HA THR 41 - HN ALA 13 4.545% * 0.0296% (0.05 1.0 0.02 0.02) = 0.030% Peak 1458 (2.47, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.221, support = 2.28, residual support = 2.86: O QB ASP- 15 - HN ASP- 15 12.500% * 85.6364% (0.23 10.0 2.44 3.13) = 85.636% kept HB3 ASP- 90 - HN ASP- 15 12.500% * 7.5660% (0.24 1.0 1.69 2.36) = 7.566% kept QB ASP- 15 - HN ALA 13 12.500% * 4.2796% (0.21 1.0 1.07 0.02) = 4.280% kept HB3 ASP- 83 - HN ALA 13 12.500% * 1.0253% (0.05 1.0 1.06 0.02) = 1.025% kept HB3 ASP- 54 - HN ASP- 15 12.500% * 0.9531% (0.24 1.0 0.21 0.02) = 0.953% HB3 ASP- 90 - HN ALA 13 12.500% * 0.4319% (0.22 1.0 0.10 0.02) = 0.432% HB3 ASP- 54 - HN ALA 13 12.500% * 0.0870% (0.23 1.0 0.02 0.02) = 0.087% HB3 ASP- 83 - HN ASP- 15 12.500% * 0.0207% (0.05 1.0 0.02 0.02) = 0.021% Peak 1459 (8.42, 8.44, 121.67 ppm): 2 diagonal assignments: HN ALA 13 - HN ALA 13 (0.23) kept HN ASP- 15 - HN ASP- 15 (0.05) kept Peak 1460 (7.63, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.235, support = 2.91, residual support = 10.7: T HN PHE 16 - HN ASP- 15 12.500% * 55.3987% (0.24 10.00 4.00 17.86) = 55.399% kept T HN PHE 16 - HN ALA 13 12.500% * 41.8401% (0.23 10.00 1.61 1.81) = 41.840% kept HD21 ASN 88 - HN ALA 13 12.500% * 2.0536% (0.20 1.00 0.91 2.52) = 2.054% kept HD21 ASN 88 - HN ASP- 15 12.500% * 0.6662% (0.21 1.00 0.28 0.02) = 0.666% HN TYR 77 - HN ASP- 15 12.500% * 0.0138% (0.06 1.00 0.02 0.02) = 0.014% HN TYR 77 - HN ALA 13 12.500% * 0.0130% (0.06 1.00 0.02 0.02) = 0.013% HN ASP- 75 - HN ASP- 15 12.500% * 0.0075% (0.03 1.00 0.02 0.02) = 0.008% HN ASP- 75 - HN ALA 13 12.500% * 0.0070% (0.03 1.00 0.02 0.02) = 0.007% Peak 1461 (1.13, 8.44, 121.67 ppm): 16 chemical-shift based assignments, quality = 0.211, support = 1.52, residual support = 6.2: QG2 THR 14 - HN ASP- 15 6.250% * 27.2396% (0.24 2.05 2.71) = 27.240% kept QG2 THR 14 - HN ALA 13 6.250% * 24.9074% (0.22 1.99 20.88) = 24.907% kept HG3 ARG+ 78 - HN ASP- 15 6.250% * 12.2174% (0.24 0.90 0.02) = 12.217% kept HB3 LEU 68 - HN ALA 13 6.250% * 11.5893% (0.23 0.91 0.61) = 11.589% kept QG2 THR 11 - HN ALA 13 6.250% * 6.0712% (0.05 2.41 3.12) = 6.071% kept QG2 THR 10 - HN ALA 13 6.250% * 5.6106% (0.08 1.26 0.02) = 5.611% kept HB3 LEU 68 - HN ASP- 15 6.250% * 4.3693% (0.24 0.32 0.02) = 4.369% kept HG3 ARG+ 78 - HN ALA 13 6.250% * 4.0729% (0.23 0.32 0.02) = 4.073% kept QG2 THR 2 - HN ASP- 15 6.250% * 2.7048% (0.24 0.21 0.02) = 2.705% kept HG3 LYS+ 20 - HN ALA 13 6.250% * 0.2910% (0.06 0.08 0.02) = 0.291% QG2 THR 2 - HN ALA 13 6.250% * 0.2459% (0.22 0.02 0.02) = 0.246% HB3 LYS+ 20 - HN ASP- 15 6.250% * 0.2356% (0.21 0.02 0.02) = 0.236% HB3 LYS+ 20 - HN ALA 13 6.250% * 0.2210% (0.20 0.02 0.02) = 0.221% QG2 THR 10 - HN ASP- 15 6.250% * 0.0948% (0.09 0.02 0.02) = 0.095% HG3 LYS+ 20 - HN ASP- 15 6.250% * 0.0755% (0.07 0.02 0.02) = 0.076% QG2 THR 11 - HN ASP- 15 6.250% * 0.0537% (0.05 0.02 0.02) = 0.054% Peak 1463 (4.80, 8.44, 121.67 ppm): 4 chemical-shift based assignments, quality = 0.105, support = 2.95, residual support = 12.8: O HA ASN 12 - HN ALA 13 25.000% * 65.8683% (0.04 10.0 3.76 19.08) = 65.868% kept HA GLN 49 - HN ALA 13 25.000% * 29.3182% (0.23 1.0 1.56 0.70) = 29.318% kept HA GLN 49 - HN ASP- 15 25.000% * 4.7433% (0.24 1.0 0.24 0.02) = 4.743% kept HA ASN 12 - HN ASP- 15 25.000% * 0.0702% (0.04 1.0 0.02 0.02) = 0.070% Peak 1464 (7.31, 8.44, 121.67 ppm): 8 chemical-shift based assignments, quality = 0.2, support = 3.68, residual support = 13.9: HN THR 14 - HN ALA 13 12.500% * 61.7144% (0.22 4.68 20.88) = 61.714% kept HN THR 14 - HN ASP- 15 12.500% * 21.4367% (0.24 1.52 2.71) = 21.437% kept HE1 HIS 80 - HN ALA 13 12.500% * 11.2649% (0.05 3.76 3.92) = 11.265% kept HN VAL 38 - HN ALA 13 12.500% * 3.3093% (0.05 1.10 0.25) = 3.309% kept HN THR 41 - HN ALA 13 12.500% * 2.0073% (0.11 0.31 0.02) = 2.007% kept HN THR 41 - HN ASP- 15 12.500% * 0.1397% (0.12 0.02 0.02) = 0.140% HE1 HIS 80 - HN ASP- 15 12.500% * 0.0639% (0.05 0.02 0.02) = 0.064% HN VAL 38 - HN ASP- 15 12.500% * 0.0639% (0.05 0.02 0.02) = 0.064% Peak 1465 (4.17, 8.44, 121.67 ppm): 18 chemical-shift based assignments, quality = 0.207, support = 1.84, residual support = 10.3: HB THR 14 - HN ALA 13 5.556% * 44.8286% (0.21 2.47 20.88) = 44.829% kept HB THR 14 - HN ASP- 15 5.556% * 36.1608% (0.22 1.87 2.71) = 36.161% kept HA GLU- 89 - HN ASP- 15 5.556% * 10.2752% (0.23 0.50 0.02) = 10.275% kept HA LEU 37 - HN ALA 13 5.556% * 3.6493% (0.22 0.19 0.02) = 3.649% kept HA GLU- 89 - HN ALA 13 5.556% * 1.6257% (0.22 0.08 0.02) = 1.626% kept HA LEU 37 - HN ASP- 15 5.556% * 0.4081% (0.23 0.02 0.02) = 0.408% HA LYS+ 118 - HN ASP- 15 5.556% * 0.3742% (0.21 0.02 0.02) = 0.374% HA LYS+ 118 - HN ALA 13 5.556% * 0.3511% (0.20 0.02 0.02) = 0.351% HA GLU- 98 - HN ASP- 15 5.556% * 0.3454% (0.20 0.02 0.02) = 0.345% HA GLU- 98 - HN ALA 13 5.556% * 0.3241% (0.18 0.02 0.02) = 0.324% HA VAL 84 - HN ASP- 15 5.556% * 0.3132% (0.18 0.02 0.02) = 0.313% HA VAL 84 - HN ALA 13 5.556% * 0.2939% (0.17 0.02 0.02) = 0.294% HA THR 85 - HN ASP- 15 5.556% * 0.2616% (0.15 0.02 0.02) = 0.262% HA THR 85 - HN ALA 13 5.556% * 0.2455% (0.14 0.02 0.02) = 0.245% HA1 GLY 76 - HN ASP- 15 5.556% * 0.1471% (0.08 0.02 0.02) = 0.147% HA1 GLY 76 - HN ALA 13 5.556% * 0.1381% (0.08 0.02 0.02) = 0.138% HA THR 2 - HN ASP- 15 5.556% * 0.1331% (0.08 0.02 0.02) = 0.133% HA THR 2 - HN ALA 13 5.556% * 0.1249% (0.07 0.02 0.02) = 0.125% Peak 1466 (5.02, 8.44, 121.67 ppm): 4 chemical-shift based assignments, quality = 0.135, support = 2.05, residual support = 13.5: HA PHE 16 - HN ASP- 15 25.000% * 72.6856% (0.14 2.47 17.86) = 72.686% kept HA PHE 16 - HN ALA 13 25.000% * 26.3343% (0.13 0.95 1.81) = 26.334% kept HA GLU- 8 - HN ASP- 15 25.000% * 0.5057% (0.12 0.02 0.02) = 0.506% HA GLU- 8 - HN ALA 13 25.000% * 0.4744% (0.11 0.02 0.02) = 0.474% Peak 1467 (2.45, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.343, support = 3.4, residual support = 20.8: O HB3 ASP- 54 - HN ASP- 54 10.000% * 82.1949% (0.29 10.0 3.80 24.94) = 82.195% kept HB3 ASP- 83 - HN ASP- 54 10.000% * 15.9926% (0.65 1.0 1.73 1.95) = 15.993% kept HB3 ASP- 54 - HN LEU 71 10.000% * 0.8495% (0.15 1.0 0.41 3.53) = 0.849% HB3 ASP- 83 - HN LEU 71 10.000% * 0.4143% (0.33 1.0 0.09 0.02) = 0.414% QB ASP- 15 - HN LEU 71 10.000% * 0.2813% (0.08 1.0 0.25 0.02) = 0.281% HB3 ASP- 90 - HN ASP- 54 10.000% * 0.1132% (0.40 1.0 0.02 0.02) = 0.113% HB3 ASP- 90 - HN LEU 71 10.000% * 0.0571% (0.20 1.0 0.02 0.02) = 0.057% QB ASP- 15 - HN ASP- 54 10.000% * 0.0445% (0.16 1.0 0.02 0.02) = 0.045% HG3 MET 26 - HN ASP- 54 10.000% * 0.0350% (0.12 1.0 0.02 0.02) = 0.035% HG3 MET 26 - HN LEU 71 10.000% * 0.0177% (0.06 1.0 0.02 0.02) = 0.018% Peak 1468 (2.86, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.567, support = 0.701, residual support = 1.81: HB2 ASP- 83 - HN ASP- 54 25.000% * 92.7747% (0.59 0.75 1.95) = 92.775% kept HB2 ASP- 83 - HN LEU 71 25.000% * 5.5530% (0.30 0.09 0.02) = 5.553% kept HB3 TYR 100 - HN ASP- 54 25.000% * 1.1116% (0.27 0.02 0.02) = 1.112% kept HB3 TYR 100 - HN LEU 71 25.000% * 0.5607% (0.13 0.02 0.02) = 0.561% Peak 1469 (4.02, 8.08, 120.25 ppm): 8 chemical-shift based assignments, quality = 0.34, support = 4.05, residual support = 20.2: O HA1 GLY 53 - HN ASP- 54 12.500% * 98.1250% (0.34 10.0 4.12 20.54) = 98.125% kept HA1 GLY 53 - HN LEU 71 12.500% * 1.3359% (0.17 1.0 0.54 1.69) = 1.336% kept HA VAL 114 - HN ASP- 54 12.500% * 0.1998% (0.70 1.0 0.02 0.02) = 0.200% HA VAL 114 - HN LEU 71 12.500% * 0.1008% (0.35 1.0 0.02 0.02) = 0.101% HA VAL 97 - HN ASP- 54 12.500% * 0.0829% (0.29 1.0 0.02 0.02) = 0.083% HD2 PRO 23 - HN ASP- 54 12.500% * 0.0757% (0.27 1.0 0.02 0.02) = 0.076% HA VAL 97 - HN LEU 71 12.500% * 0.0418% (0.15 1.0 0.02 0.02) = 0.042% HD2 PRO 23 - HN LEU 71 12.500% * 0.0382% (0.13 1.0 0.02 0.02) = 0.038% Peak 1471 (2.10, 8.08, 120.25 ppm): 8 chemical-shift based assignments, quality = 0.569, support = 1.34, residual support = 0.781: HB2 LEU 28 - HN ASP- 54 12.500% * 40.9032% (0.67 1.39 0.64) = 40.903% kept HG3 GLN 56 - HN ASP- 54 12.500% * 37.7646% (0.61 1.40 0.92) = 37.765% kept HG3 GLN 56 - HN LEU 71 12.500% * 18.0593% (0.31 1.33 0.85) = 18.059% kept HB2 LEU 28 - HN LEU 71 12.500% * 2.5568% (0.34 0.17 0.67) = 2.557% kept HB2 LYS+ 34 - HN ASP- 54 12.500% * 0.3030% (0.34 0.02 0.02) = 0.303% HB VAL 43 - HN ASP- 54 12.500% * 0.1731% (0.20 0.02 0.02) = 0.173% HB2 LYS+ 34 - HN LEU 71 12.500% * 0.1528% (0.17 0.02 0.02) = 0.153% HB VAL 43 - HN LEU 71 12.500% * 0.0873% (0.10 0.02 0.02) = 0.087% Peak 1473 (8.29, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.485, support = 4.78, residual support = 9.5: T HN ASP- 55 - HN ASP- 54 10.000% * 63.1454% (0.59 10.00 6.53 14.55) = 63.145% kept T HN ASP- 55 - HN LEU 71 10.000% * 31.3672% (0.30 10.00 1.97 0.95) = 31.367% kept HN SER 103 - HN ASP- 54 10.000% * 2.7846% (0.65 1.00 0.80 0.11) = 2.785% kept HN LEU 28 - HN ASP- 54 10.000% * 1.0458% (0.11 1.00 1.79 0.64) = 1.046% kept HN VAL 39 - HN LEU 71 10.000% * 0.7916% (0.07 1.00 2.10 7.59) = 0.792% HN SER 103 - HN LEU 71 10.000% * 0.5529% (0.33 1.00 0.31 0.02) = 0.553% HN MET 102 - HN ASP- 54 10.000% * 0.2613% (0.57 1.00 0.09 0.02) = 0.261% HN MET 102 - HN LEU 71 10.000% * 0.0305% (0.29 1.00 0.02 0.02) = 0.031% HN VAL 39 - HN ASP- 54 10.000% * 0.0150% (0.14 1.00 0.02 0.02) = 0.015% HN LEU 28 - HN LEU 71 10.000% * 0.0059% (0.05 1.00 0.02 0.67) = 0.006% Peak 1474 (8.18, 8.21, 110.69 ppm): 1 diagonal assignment: HN GLY 86 - HN GLY 86 (0.12) kept Peak 1481 (8.19, 8.18, 122.38 ppm): 2 diagonal assignments: HN LYS+ 99 - HN LYS+ 99 (0.65) kept HN MET 96 - HN MET 96 (0.58) kept Peak 1482 (4.18, 8.18, 122.38 ppm): 24 chemical-shift based assignments, quality = 0.339, support = 1.63, residual support = 2.83: O HA GLU- 98 - HN LYS+ 99 4.167% * 67.9538% (0.45 10.0 1.18 2.39) = 67.954% kept O HA LYS+ 99 - HN LYS+ 99 4.167% * 29.7483% (0.12 10.0 2.78 4.06) = 29.748% kept HA THR 85 - HN LYS+ 99 4.167% * 0.1907% (0.74 1.0 0.02 0.02) = 0.191% HA LEU 37 - HN LYS+ 99 4.167% * 0.1596% (0.62 1.0 0.02 0.02) = 0.160% HA GLU- 89 - HN LYS+ 99 4.167% * 0.1596% (0.62 1.0 0.02 0.02) = 0.160% HA THR 85 - HN MET 96 4.167% * 0.1553% (0.60 1.0 0.02 0.02) = 0.155% HB THR 14 - HN LYS+ 99 4.167% * 0.1422% (0.55 1.0 0.02 0.02) = 0.142% HA1 GLY 76 - HN LYS+ 99 4.167% * 0.1333% (0.52 1.0 0.02 0.02) = 0.133% HA LYS+ 118 - HN LYS+ 99 4.167% * 0.1333% (0.52 1.0 0.02 0.02) = 0.133% HA LEU 37 - HN MET 96 4.167% * 0.1300% (0.50 1.0 0.02 0.02) = 0.130% HA GLU- 89 - HN MET 96 4.167% * 0.1300% (0.50 1.0 0.02 0.02) = 0.130% HA THR 2 - HN LYS+ 99 4.167% * 0.1244% (0.48 1.0 0.02 0.02) = 0.124% HB THR 14 - HN MET 96 4.167% * 0.1158% (0.45 1.0 0.02 0.02) = 0.116% HA1 GLY 76 - HN MET 96 4.167% * 0.1086% (0.42 1.0 0.02 0.02) = 0.109% HA LYS+ 118 - HN MET 96 4.167% * 0.1086% (0.42 1.0 0.02 0.02) = 0.109% HA THR 2 - HN MET 96 4.167% * 0.1013% (0.39 1.0 0.02 0.02) = 0.101% HA VAL 84 - HN LYS+ 99 4.167% * 0.0985% (0.38 1.0 0.02 0.02) = 0.099% HA GLU- 98 - HN MET 96 4.167% * 0.0942% (0.37 1.0 0.02 0.02) = 0.094% HA VAL 84 - HN MET 96 4.167% * 0.0803% (0.31 1.0 0.02 0.02) = 0.080% HB THR 2 - HN LYS+ 99 4.167% * 0.0297% (0.12 1.0 0.02 0.02) = 0.030% HA LYS+ 92 - HN LYS+ 99 4.167% * 0.0297% (0.12 1.0 0.02 0.02) = 0.030% HB THR 2 - HN MET 96 4.167% * 0.0242% (0.09 1.0 0.02 0.02) = 0.024% HA LYS+ 92 - HN MET 96 4.167% * 0.0242% (0.09 1.0 0.02 0.02) = 0.024% HA LYS+ 99 - HN MET 96 4.167% * 0.0242% (0.09 1.0 0.02 0.02) = 0.024% Peak 1483 (1.65, 8.18, 122.38 ppm): 26 chemical-shift based assignments, quality = 0.448, support = 1.75, residual support = 2.76: QD LYS+ 99 - HN LYS+ 99 3.846% * 67.8102% (0.52 2.52 4.06) = 67.810% kept HG2 LYS+ 34 - HN LYS+ 99 3.846% * 6.3853% (0.52 0.24 0.02) = 6.385% kept HD3 LYS+ 34 - HN LYS+ 99 3.846% * 5.5388% (0.45 0.24 0.02) = 5.539% kept HG LEU 7 - HN LYS+ 99 3.846% * 3.2495% (0.68 0.09 0.02) = 3.249% kept HG2 LYS+ 34 - HN MET 96 3.846% * 2.3035% (0.42 0.11 0.02) = 2.303% kept HD3 LYS+ 34 - HN MET 96 3.846% * 1.9981% (0.37 0.11 0.02) = 1.998% kept HB3 LYS+ 58 - HN LYS+ 99 3.846% * 0.8833% (0.85 0.02 0.02) = 0.883% QD LYS+ 119 - HN LYS+ 99 3.846% * 0.8788% (0.85 0.02 0.02) = 0.879% HB2 LEU 7 - HN LYS+ 99 3.846% * 0.8387% (0.81 0.02 0.02) = 0.839% QD LYS+ 120 - HN LYS+ 99 3.846% * 0.8387% (0.81 0.02 0.02) = 0.839% QD LYS+ 92 - HN LYS+ 99 3.846% * 0.8184% (0.79 0.02 0.02) = 0.818% HB3 LYS+ 58 - HN MET 96 3.846% * 0.7193% (0.69 0.02 0.02) = 0.719% QD LYS+ 119 - HN MET 96 3.846% * 0.7156% (0.69 0.02 0.02) = 0.716% HB2 ARG+ 47 - HN LYS+ 99 3.846% * 0.7099% (0.68 0.02 0.02) = 0.710% HB2 LEU 7 - HN MET 96 3.846% * 0.6830% (0.66 0.02 0.02) = 0.683% QD LYS+ 120 - HN MET 96 3.846% * 0.6830% (0.66 0.02 0.02) = 0.683% QD LYS+ 92 - HN MET 96 3.846% * 0.6665% (0.64 0.02 0.02) = 0.666% QB LYS+ 118 - HN LYS+ 99 3.846% * 0.6438% (0.62 0.02 0.02) = 0.644% HB2 ARG+ 47 - HN MET 96 3.846% * 0.5781% (0.56 0.02 0.02) = 0.578% HG LEU 7 - HN MET 96 3.846% * 0.5781% (0.56 0.02 0.02) = 0.578% QG2 THR 10 - HN LYS+ 99 3.846% * 0.5339% (0.51 0.02 0.02) = 0.534% QB LYS+ 118 - HN MET 96 3.846% * 0.5243% (0.50 0.02 0.02) = 0.524% QD LYS+ 99 - HN MET 96 3.846% * 0.4379% (0.42 0.02 0.02) = 0.438% QG2 THR 10 - HN MET 96 3.846% * 0.4348% (0.42 0.02 0.02) = 0.435% HB VAL 73 - HN LYS+ 99 3.846% * 0.3024% (0.29 0.02 0.02) = 0.302% HB VAL 73 - HN MET 96 3.846% * 0.2463% (0.24 0.02 0.02) = 0.246% Peak 1484 (4.77, 8.18, 122.38 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1485 (1.95, 8.18, 122.38 ppm): 12 chemical-shift based assignments, quality = 0.518, support = 0.149, residual support = 0.286: HB2 LYS+ 33 - HN LYS+ 99 8.333% * 27.7958% (0.35 0.27 0.98) = 27.796% kept HB2 LEU 71 - HN MET 96 8.333% * 27.3338% (0.50 0.18 0.02) = 27.334% kept HB2 MET 46 - HN LYS+ 99 8.333% * 20.3358% (0.79 0.09 0.02) = 20.336% kept HB2 MET 46 - HN MET 96 8.333% * 3.7594% (0.64 0.02 0.02) = 3.759% kept HB2 LEU 71 - HN LYS+ 99 8.333% * 3.6315% (0.62 0.02 0.02) = 3.631% kept HB3 GLU- 36 - HN LYS+ 99 8.333% * 3.2352% (0.55 0.02 0.02) = 3.235% kept HG3 PRO 23 - HN LYS+ 99 8.333% * 3.2352% (0.55 0.02 0.02) = 3.235% kept HG3 PRO 23 - HN MET 96 8.333% * 2.6345% (0.45 0.02 0.02) = 2.635% kept HB3 GLU- 36 - HN MET 96 8.333% * 2.6345% (0.45 0.02 0.02) = 2.635% kept HB3 GLU- 19 - HN LYS+ 99 8.333% * 2.0560% (0.35 0.02 0.02) = 2.056% kept HB3 GLU- 19 - HN MET 96 8.333% * 1.6742% (0.29 0.02 0.02) = 1.674% kept HB2 LYS+ 33 - HN MET 96 8.333% * 1.6742% (0.29 0.02 0.02) = 1.674% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1487 (1.29, 8.18, 122.38 ppm): 20 chemical-shift based assignments, quality = 0.56, support = 2.2, residual support = 3.07: QG LYS+ 99 - HN LYS+ 99 5.000% * 75.4793% (0.59 2.88 4.06) = 75.479% kept QG LYS+ 21 - HN LYS+ 99 5.000% * 5.5518% (0.85 0.15 0.02) = 5.552% kept HG12 ILE 48 - HN LYS+ 99 5.000% * 5.5410% (0.71 0.17 0.02) = 5.541% kept HG12 ILE 48 - HN MET 96 5.000% * 5.0059% (0.58 0.19 0.02) = 5.006% kept HG LEU 50 - HN MET 96 5.000% * 1.1860% (0.14 0.19 0.02) = 1.186% kept HB3 LEU 31 - HN LYS+ 99 5.000% * 0.7359% (0.82 0.02 0.02) = 0.736% QG LYS+ 92 - HN LYS+ 99 5.000% * 0.6615% (0.74 0.02 0.02) = 0.661% QG LYS+ 21 - HN MET 96 5.000% * 0.6210% (0.69 0.02 0.02) = 0.621% QG2 THR 10 - HN LYS+ 99 5.000% * 0.6021% (0.67 0.02 0.02) = 0.602% HB3 LEU 31 - HN MET 96 5.000% * 0.5993% (0.67 0.02 0.02) = 0.599% QG LYS+ 92 - HN MET 96 5.000% * 0.5387% (0.60 0.02 0.02) = 0.539% HG13 ILE 79 - HN LYS+ 99 5.000% * 0.5238% (0.59 0.02 0.02) = 0.524% QG2 THR 10 - HN MET 96 5.000% * 0.4903% (0.55 0.02 0.02) = 0.490% QB ALA 116 - HN LYS+ 99 5.000% * 0.4625% (0.52 0.02 0.02) = 0.463% QG LYS+ 99 - HN MET 96 5.000% * 0.4266% (0.48 0.02 0.02) = 0.427% HG13 ILE 79 - HN MET 96 5.000% * 0.4266% (0.48 0.02 0.02) = 0.427% QB ALA 116 - HN MET 96 5.000% * 0.3766% (0.42 0.02 0.02) = 0.377% HB3 LYS+ 21 - HN LYS+ 99 5.000% * 0.3419% (0.38 0.02 0.02) = 0.342% HB3 LYS+ 21 - HN MET 96 5.000% * 0.2784% (0.31 0.02 0.02) = 0.278% HG LEU 50 - HN LYS+ 99 5.000% * 0.1509% (0.17 0.02 0.02) = 0.151% Peak 1488 (4.30, 8.18, 122.38 ppm): 16 chemical-shift based assignments, quality = 0.359, support = 1.71, residual support = 4.34: O HA SER 95 - HN MET 96 6.250% * 90.1546% (0.34 10.0 1.86 4.81) = 90.155% kept HB2 SER 27 - HN LYS+ 99 6.250% * 3.7453% (0.76 1.0 0.34 0.02) = 3.745% kept HA LYS+ 109 - HN MET 96 6.250% * 2.5594% (0.45 1.0 0.40 0.02) = 2.559% kept HB2 SER 27 - HN MET 96 6.250% * 2.2088% (0.62 1.0 0.25 0.02) = 2.209% kept HA VAL 82 - HN LYS+ 99 6.250% * 0.2254% (0.79 1.0 0.02 0.02) = 0.225% HA VAL 82 - HN MET 96 6.250% * 0.1836% (0.64 1.0 0.02 0.02) = 0.184% HA LYS+ 109 - HN LYS+ 99 6.250% * 0.1580% (0.55 1.0 0.02 0.02) = 0.158% HA ASP- 55 - HN LYS+ 99 6.250% * 0.1285% (0.45 1.0 0.02 0.02) = 0.128% HA SER 95 - HN LYS+ 99 6.250% * 0.1189% (0.42 1.0 0.02 0.02) = 0.119% HA THR 111 - HN LYS+ 99 6.250% * 0.1095% (0.38 1.0 0.02 0.02) = 0.109% HA ASP- 55 - HN MET 96 6.250% * 0.1046% (0.37 1.0 0.02 0.02) = 0.105% HA THR 111 - HN MET 96 6.250% * 0.0891% (0.31 1.0 0.02 0.02) = 0.089% HA ASP- 75 - HN LYS+ 99 6.250% * 0.0754% (0.26 1.0 0.02 0.02) = 0.075% HA ASP- 75 - HN MET 96 6.250% * 0.0614% (0.21 1.0 0.02 0.02) = 0.061% HB THR 62 - HN LYS+ 99 6.250% * 0.0428% (0.15 1.0 0.02 0.02) = 0.043% HB THR 62 - HN MET 96 6.250% * 0.0348% (0.12 1.0 0.02 0.02) = 0.035% Peak 1490 (2.17, 8.18, 122.38 ppm): 22 chemical-shift based assignments, quality = 0.637, support = 1.46, residual support = 1.41: QG GLU- 98 - HN LYS+ 99 4.545% * 58.1574% (0.76 2.19 2.39) = 58.157% kept HB2 MET 26 - HN LYS+ 99 4.545% * 12.5676% (0.52 0.70 0.12) = 12.568% kept HB2 MET 26 - HN MET 96 4.545% * 9.8987% (0.42 0.68 0.02) = 9.899% kept QG GLU- 98 - HN MET 96 4.545% * 5.2608% (0.62 0.24 0.02) = 5.261% kept HB ILE 48 - HN LYS+ 99 4.545% * 4.2969% (0.71 0.17 0.02) = 4.297% kept HB ILE 48 - HN MET 96 4.545% * 3.8820% (0.58 0.19 0.02) = 3.882% kept HB2 GLU- 36 - HN LYS+ 99 4.545% * 0.5796% (0.84 0.02 0.02) = 0.580% QG GLU- 101 - HN LYS+ 99 4.545% * 0.4939% (0.71 0.02 0.02) = 0.494% HB2 GLU- 36 - HN MET 96 4.545% * 0.4720% (0.68 0.02 0.02) = 0.472% HB2 LEU 68 - HN LYS+ 99 4.545% * 0.4294% (0.62 0.02 0.02) = 0.429% HG3 GLU- 19 - HN LYS+ 99 4.545% * 0.4294% (0.62 0.02 0.02) = 0.429% QG GLU- 101 - HN MET 96 4.545% * 0.4022% (0.58 0.02 0.02) = 0.402% HG LEU 68 - HN LYS+ 99 4.545% * 0.3587% (0.52 0.02 0.02) = 0.359% QG GLU- 89 - HN LYS+ 99 4.545% * 0.3587% (0.52 0.02 0.02) = 0.359% HB2 LEU 68 - HN MET 96 4.545% * 0.3497% (0.50 0.02 0.02) = 0.350% HG3 GLU- 19 - HN MET 96 4.545% * 0.3497% (0.50 0.02 0.02) = 0.350% HG2 GLU- 3 - HN LYS+ 99 4.545% * 0.3111% (0.45 0.02 0.02) = 0.311% HG3 GLU- 3 - HN LYS+ 99 4.545% * 0.3111% (0.45 0.02 0.02) = 0.311% QG GLU- 89 - HN MET 96 4.545% * 0.2921% (0.42 0.02 0.02) = 0.292% HG LEU 68 - HN MET 96 4.545% * 0.2921% (0.42 0.02 0.02) = 0.292% HG3 GLU- 3 - HN MET 96 4.545% * 0.2534% (0.37 0.02 0.02) = 0.253% HG2 GLU- 3 - HN MET 96 4.545% * 0.2534% (0.37 0.02 0.02) = 0.253% Peak 1491 (2.54, 8.18, 122.38 ppm): 6 chemical-shift based assignments, quality = 0.334, support = 0.971, residual support = 1.21: O QB MET 96 - HN MET 96 16.667% * 96.9090% (0.34 10.0 1.00 1.25) = 96.909% kept QB MET 96 - HN LYS+ 99 16.667% * 1.5772% (0.42 1.0 0.13 0.02) = 1.577% kept HB2 ASP- 90 - HN LYS+ 99 16.667% * 0.4793% (0.84 1.0 0.02 0.02) = 0.479% HB2 ASP- 90 - HN MET 96 16.667% * 0.3903% (0.68 1.0 0.02 0.02) = 0.390% HB3 ASP- 44 - HN LYS+ 99 16.667% * 0.3551% (0.62 1.0 0.02 0.02) = 0.355% HB3 ASP- 44 - HN MET 96 16.667% * 0.2891% (0.50 1.0 0.02 0.02) = 0.289% Peak 1492 (4.79, 8.17, 122.08 ppm): 3 chemical-shift based assignments, quality = 0.195, support = 0.0946, residual support = 0.02: HA GLN 49 - HN TYR 107 33.333% * 48.3958% (0.05 0.17 0.02) = 48.396% kept HA GLN 49 - HN MET 96 33.333% * 43.0885% (0.38 0.02 0.02) = 43.089% kept HA GLN 49 - HN LYS+ 99 33.333% * 8.5157% (0.08 0.02 0.02) = 8.516% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1493 (8.16, 8.17, 122.08 ppm): 3 diagonal assignments: HN MET 96 - HN MET 96 (0.35) kept HN TYR 107 - HN TYR 107 (0.10) kept HN LYS+ 99 - HN LYS+ 99 (0.08) kept Peak 1494 (2.95, 8.17, 122.08 ppm): 27 chemical-shift based assignments, quality = 0.267, support = 2.0, residual support = 24.3: O HB3 TYR 107 - HN TYR 107 3.704% * 64.9390% (0.10 10.0 2.80 37.37) = 64.939% kept HG2 MET 26 - HN MET 96 3.704% * 16.9075% (0.76 1.0 0.69 0.02) = 16.907% kept HD3 LYS+ 33 - HN MET 96 3.704% * 7.2802% (0.68 1.0 0.33 0.02) = 7.280% kept HG2 MET 26 - HN LYS+ 99 3.704% * 3.6107% (0.15 1.0 0.75 0.12) = 3.611% kept HE2 LYS+ 33 - HN MET 96 3.704% * 2.3022% (0.68 1.0 0.11 0.02) = 2.302% kept HG2 MET 26 - HN TYR 107 3.704% * 1.9609% (0.10 1.0 0.62 0.02) = 1.961% kept HB3 TYR 107 - HN MET 96 3.704% * 0.5034% (0.78 1.0 0.02 0.02) = 0.503% HB2 PHE 51 - HN MET 96 3.704% * 0.5001% (0.78 1.0 0.02 0.02) = 0.500% HB2 ASP- 55 - HN MET 96 3.704% * 0.4525% (0.71 1.0 0.02 0.02) = 0.453% HE3 LYS+ 58 - HN MET 96 3.704% * 0.4377% (0.68 1.0 0.02 0.02) = 0.438% HB3 PHE 91 - HN MET 96 3.704% * 0.1123% (0.18 1.0 0.02 0.02) = 0.112% HB3 TYR 107 - HN LYS+ 99 3.704% * 0.0995% (0.16 1.0 0.02 0.02) = 0.099% HB2 PHE 51 - HN LYS+ 99 3.704% * 0.0988% (0.15 1.0 0.02 0.02) = 0.099% HB2 ASP- 55 - HN LYS+ 99 3.704% * 0.0894% (0.14 1.0 0.02 0.02) = 0.089% HB3 PHE 16 - HN MET 96 3.704% * 0.0884% (0.14 1.0 0.02 0.14) = 0.088% HE3 LYS+ 58 - HN LYS+ 99 3.704% * 0.0865% (0.13 1.0 0.02 0.02) = 0.086% HD3 LYS+ 33 - HN LYS+ 99 3.704% * 0.0865% (0.13 1.0 0.02 0.98) = 0.086% HE2 LYS+ 33 - HN LYS+ 99 3.704% * 0.0865% (0.13 1.0 0.02 0.98) = 0.086% HB2 PHE 51 - HN TYR 107 3.704% * 0.0645% (0.10 1.0 0.02 0.02) = 0.065% HB2 ASP- 55 - HN TYR 107 3.704% * 0.0584% (0.09 1.0 0.02 0.02) = 0.058% HE2 LYS+ 33 - HN TYR 107 3.704% * 0.0565% (0.09 1.0 0.02 0.02) = 0.056% HD3 LYS+ 33 - HN TYR 107 3.704% * 0.0565% (0.09 1.0 0.02 0.02) = 0.056% HE3 LYS+ 58 - HN TYR 107 3.704% * 0.0565% (0.09 1.0 0.02 0.02) = 0.056% HB3 PHE 91 - HN LYS+ 99 3.704% * 0.0222% (0.03 1.0 0.02 0.02) = 0.022% HB3 PHE 16 - HN LYS+ 99 3.704% * 0.0175% (0.03 1.0 0.02 0.02) = 0.017% HB3 PHE 91 - HN TYR 107 3.704% * 0.0145% (0.02 1.0 0.02 0.02) = 0.014% HB3 PHE 16 - HN TYR 107 3.704% * 0.0114% (0.02 1.0 0.02 0.02) = 0.011% Peak 1495 (4.42, 8.17, 122.08 ppm): 27 chemical-shift based assignments, quality = 0.15, support = 2.51, residual support = 30.1: O HA TYR 107 - HN TYR 107 3.704% * 80.5370% (0.10 10.0 3.05 37.37) = 80.537% kept HA ASP- 30 - HN MET 96 3.704% * 7.4425% (0.51 1.0 0.36 0.02) = 7.442% kept HA TYR 77 - HN MET 96 3.704% * 7.1227% (0.45 1.0 0.40 0.02) = 7.123% kept HA ASP- 30 - HN LYS+ 99 3.704% * 0.9194% (0.10 1.0 0.23 0.02) = 0.919% HA TYR 107 - HN MET 96 3.704% * 0.6244% (0.77 1.0 0.02 0.02) = 0.624% HA SER 103 - HN MET 96 3.704% * 0.6147% (0.76 1.0 0.02 0.02) = 0.615% HA SER 113 - HN MET 96 3.704% * 0.5713% (0.71 1.0 0.02 0.02) = 0.571% HB THR 42 - HN MET 96 3.704% * 0.4868% (0.60 1.0 0.02 0.02) = 0.487% HA1 GLY 59 - HN MET 96 3.704% * 0.2856% (0.35 1.0 0.02 0.02) = 0.286% HA GLN 56 - HN MET 96 3.704% * 0.2619% (0.32 1.0 0.02 0.02) = 0.262% HA TYR 107 - HN LYS+ 99 3.704% * 0.1234% (0.15 1.0 0.02 0.02) = 0.123% HA SER 103 - HN LYS+ 99 3.704% * 0.1215% (0.15 1.0 0.02 0.02) = 0.121% HA SER 113 - HN LYS+ 99 3.704% * 0.1129% (0.14 1.0 0.02 0.02) = 0.113% HB THR 42 - HN LYS+ 99 3.704% * 0.0962% (0.12 1.0 0.02 0.02) = 0.096% HA MET 102 - HN MET 96 3.704% * 0.0862% (0.11 1.0 0.02 0.31) = 0.086% HA SER 103 - HN TYR 107 3.704% * 0.0793% (0.10 1.0 0.02 0.02) = 0.079% HA SER 113 - HN TYR 107 3.704% * 0.0737% (0.09 1.0 0.02 0.02) = 0.074% HA TYR 77 - HN LYS+ 99 3.704% * 0.0713% (0.09 1.0 0.02 0.02) = 0.071% HB THR 42 - HN TYR 107 3.704% * 0.0628% (0.08 1.0 0.02 0.02) = 0.063% HA1 GLY 59 - HN LYS+ 99 3.704% * 0.0564% (0.07 1.0 0.02 0.02) = 0.056% HA ASP- 30 - HN TYR 107 3.704% * 0.0532% (0.07 1.0 0.02 0.02) = 0.053% HA GLN 56 - HN LYS+ 99 3.704% * 0.0518% (0.06 1.0 0.02 0.02) = 0.052% HA TYR 77 - HN TYR 107 3.704% * 0.0465% (0.06 1.0 0.02 0.02) = 0.047% HA1 GLY 59 - HN TYR 107 3.704% * 0.0368% (0.05 1.0 0.02 0.02) = 0.037% HA GLN 56 - HN TYR 107 3.704% * 0.0338% (0.04 1.0 0.02 0.02) = 0.034% HA MET 102 - HN LYS+ 99 3.704% * 0.0170% (0.02 1.0 0.02 0.02) = 0.017% HA MET 102 - HN TYR 107 3.704% * 0.0111% (0.01 1.0 0.02 0.02) = 0.011% Peak 1496 (2.02, 8.17, 122.08 ppm): 42 chemical-shift based assignments, quality = 0.332, support = 1.99, residual support = 2.5: O QB LYS+ 99 - HN LYS+ 99 2.381% * 53.4008% (0.16 10.0 2.64 4.06) = 53.401% kept QG MET 96 - HN MET 96 2.381% * 17.4662% (0.63 1.0 1.61 1.25) = 17.466% kept HB VAL 97 - HN MET 96 2.381% * 15.2238% (0.68 1.0 1.30 0.67) = 15.224% kept HG3 GLN 49 - HN MET 96 2.381% * 6.1457% (0.48 1.0 0.75 0.02) = 6.146% kept HB VAL 97 - HN LYS+ 99 2.381% * 2.8754% (0.13 1.0 1.24 0.29) = 2.875% kept HB3 MET 26 - HN MET 96 2.381% * 1.7447% (0.11 1.0 0.95 0.02) = 1.745% kept HG3 GLN 49 - HN LYS+ 99 2.381% * 0.5815% (0.09 1.0 0.36 0.02) = 0.581% HB ILE 79 - HN MET 96 2.381% * 0.2702% (0.79 1.0 0.02 0.02) = 0.270% QB LYS+ 99 - HN MET 96 2.381% * 0.2702% (0.79 1.0 0.02 0.02) = 0.270% HB VAL 114 - HN MET 96 2.381% * 0.2678% (0.78 1.0 0.02 0.02) = 0.268% QB MET 18 - HN MET 96 2.381% * 0.2608% (0.76 1.0 0.02 0.02) = 0.261% HG3 GLU- 60 - HN MET 96 2.381% * 0.2257% (0.66 1.0 0.02 0.02) = 0.226% HG3 MET 46 - HN MET 96 2.381% * 0.1748% (0.51 1.0 0.02 0.02) = 0.175% HB3 LYS+ 34 - HN MET 96 2.381% * 0.1530% (0.45 1.0 0.02 0.02) = 0.153% HB ILE 9 - HN MET 96 2.381% * 0.1111% (0.32 1.0 0.02 0.02) = 0.111% QG MET 102 - HN MET 96 2.381% * 0.0834% (0.24 1.0 0.02 0.31) = 0.083% HB2 GLU- 19 - HN MET 96 2.381% * 0.0535% (0.16 1.0 0.02 0.02) = 0.053% HB ILE 79 - HN LYS+ 99 2.381% * 0.0534% (0.16 1.0 0.02 0.02) = 0.053% HB VAL 114 - HN LYS+ 99 2.381% * 0.0529% (0.15 1.0 0.02 0.02) = 0.053% QB MET 18 - HN LYS+ 99 2.381% * 0.0515% (0.15 1.0 0.02 0.02) = 0.052% HG3 GLU- 60 - HN LYS+ 99 2.381% * 0.0446% (0.13 1.0 0.02 0.02) = 0.045% QG MET 96 - HN LYS+ 99 2.381% * 0.0428% (0.12 1.0 0.02 0.02) = 0.043% QB LYS+ 99 - HN TYR 107 2.381% * 0.0349% (0.10 1.0 0.02 0.02) = 0.035% HB ILE 79 - HN TYR 107 2.381% * 0.0349% (0.10 1.0 0.02 0.02) = 0.035% HB VAL 114 - HN TYR 107 2.381% * 0.0345% (0.10 1.0 0.02 0.02) = 0.035% HG3 MET 46 - HN LYS+ 99 2.381% * 0.0345% (0.10 1.0 0.02 0.02) = 0.035% QB MET 18 - HN TYR 107 2.381% * 0.0336% (0.10 1.0 0.02 0.02) = 0.034% HB VAL 97 - HN TYR 107 2.381% * 0.0302% (0.09 1.0 0.02 0.02) = 0.030% HB3 LYS+ 34 - HN LYS+ 99 2.381% * 0.0302% (0.09 1.0 0.02 0.02) = 0.030% HG3 GLU- 60 - HN TYR 107 2.381% * 0.0291% (0.08 1.0 0.02 0.02) = 0.029% QG MET 96 - HN TYR 107 2.381% * 0.0279% (0.08 1.0 0.02 0.02) = 0.028% HG3 MET 46 - HN TYR 107 2.381% * 0.0225% (0.07 1.0 0.02 0.02) = 0.023% HB ILE 9 - HN LYS+ 99 2.381% * 0.0220% (0.06 1.0 0.02 0.02) = 0.022% HG3 GLN 49 - HN TYR 107 2.381% * 0.0211% (0.06 1.0 0.02 0.02) = 0.021% HB3 LYS+ 34 - HN TYR 107 2.381% * 0.0197% (0.06 1.0 0.02 0.02) = 0.020% QG MET 102 - HN LYS+ 99 2.381% * 0.0165% (0.05 1.0 0.02 0.02) = 0.016% HB ILE 9 - HN TYR 107 2.381% * 0.0143% (0.04 1.0 0.02 0.02) = 0.014% QG MET 102 - HN TYR 107 2.381% * 0.0108% (0.03 1.0 0.02 0.02) = 0.011% HB2 GLU- 19 - HN LYS+ 99 2.381% * 0.0106% (0.03 1.0 0.02 0.02) = 0.011% HB3 MET 26 - HN LYS+ 99 2.381% * 0.0072% (0.02 1.0 0.02 0.12) = 0.007% HB2 GLU- 19 - HN TYR 107 2.381% * 0.0069% (0.02 1.0 0.02 0.02) = 0.007% HB3 MET 26 - HN TYR 107 2.381% * 0.0047% (0.01 1.0 0.02 0.02) = 0.005% Peak 1497 (7.07, 8.17, 122.08 ppm): 9 chemical-shift based assignments, quality = 0.326, support = 1.83, residual support = 14.0: QD TYR 107 - HN TYR 107 11.111% * 35.8247% (0.08 3.65 37.37) = 35.825% kept HD22 ASN 29 - HN MET 96 11.111% * 34.0357% (0.74 0.36 0.16) = 34.036% kept QD TYR 100 - HN LYS+ 99 11.111% * 23.1877% (0.11 1.72 2.47) = 23.188% kept HD22 ASN 29 - HN TYR 107 11.111% * 2.1310% (0.10 0.18 0.02) = 2.131% kept QD TYR 107 - HN MET 96 11.111% * 1.5213% (0.60 0.02 0.02) = 1.521% kept HD22 ASN 29 - HN LYS+ 99 11.111% * 1.4552% (0.15 0.08 0.02) = 1.455% kept QD TYR 100 - HN MET 96 11.111% * 1.3674% (0.54 0.02 0.02) = 1.367% kept QD TYR 107 - HN LYS+ 99 11.111% * 0.3007% (0.12 0.02 0.02) = 0.301% QD TYR 100 - HN TYR 107 11.111% * 0.1764% (0.07 0.02 0.02) = 0.176% Peak 1498 (0.89, 8.17, 122.08 ppm): 21 chemical-shift based assignments, quality = 0.555, support = 1.18, residual support = 0.827: QG2 VAL 38 - HN MET 96 4.762% * 51.6433% (0.78 1.23 0.64) = 51.643% kept QG1 VAL 39 - HN MET 96 4.762% * 28.8396% (0.35 1.51 1.39) = 28.840% kept QG1 VAL 97 - HN MET 96 4.762% * 13.2818% (0.35 0.70 0.67) = 13.282% kept QG1 VAL 97 - HN LYS+ 99 4.762% * 2.4143% (0.07 0.64 0.29) = 2.414% kept QD1 LEU 50 - HN MET 96 4.762% * 1.4355% (0.14 0.19 0.02) = 1.436% kept QG1 VAL 114 - HN MET 96 4.762% * 0.6801% (0.63 0.02 0.02) = 0.680% QG1 VAL 73 - HN MET 96 4.762% * 0.3808% (0.35 0.02 0.02) = 0.381% QD1 LEU 7 - HN MET 96 4.762% * 0.2897% (0.27 0.02 0.02) = 0.290% QG2 VAL 38 - HN LYS+ 99 4.762% * 0.1664% (0.15 0.02 0.02) = 0.166% QG1 VAL 114 - HN LYS+ 99 4.762% * 0.1344% (0.12 0.02 0.02) = 0.134% QD1 LEU 50 - HN LYS+ 99 4.762% * 0.1262% (0.03 0.09 0.02) = 0.126% QG2 VAL 38 - HN TYR 107 4.762% * 0.1086% (0.10 0.02 0.02) = 0.109% QG1 VAL 114 - HN TYR 107 4.762% * 0.0877% (0.08 0.02 0.02) = 0.088% QG1 VAL 39 - HN LYS+ 99 4.762% * 0.0753% (0.07 0.02 0.02) = 0.075% QG1 VAL 73 - HN LYS+ 99 4.762% * 0.0753% (0.07 0.02 0.02) = 0.075% QD1 LEU 7 - HN LYS+ 99 4.762% * 0.0573% (0.05 0.02 0.02) = 0.057% QG1 VAL 97 - HN TYR 107 4.762% * 0.0491% (0.05 0.02 0.02) = 0.049% QG1 VAL 73 - HN TYR 107 4.762% * 0.0491% (0.05 0.02 0.02) = 0.049% QG1 VAL 39 - HN TYR 107 4.762% * 0.0491% (0.05 0.02 0.02) = 0.049% QD1 LEU 7 - HN TYR 107 4.762% * 0.0374% (0.03 0.02 0.02) = 0.037% QD1 LEU 50 - HN TYR 107 4.762% * 0.0192% (0.02 0.02 0.02) = 0.019% Peak 1499 (3.86, 8.17, 122.08 ppm): 33 chemical-shift based assignments, quality = 0.687, support = 1.93, residual support = 3.46: QB SER 95 - HN MET 96 3.030% * 49.5228% (0.76 2.13 4.81) = 49.523% kept HA VAL 39 - HN MET 96 3.030% * 42.3349% (0.73 1.91 1.39) = 42.335% kept HA1 GLY 108 - HN TYR 107 3.030% * 3.7231% (0.08 1.57 13.14) = 3.723% kept HA LYS+ 33 - HN MET 96 3.030% * 1.0834% (0.11 0.33 0.02) = 1.083% kept HB THR 41 - HN MET 96 3.030% * 0.4644% (0.76 0.02 0.02) = 0.464% HA1 GLY 108 - HN MET 96 3.030% * 0.3678% (0.60 0.02 0.02) = 0.368% HB3 SER 67 - HN MET 96 3.030% * 0.3306% (0.54 0.02 0.02) = 0.331% HB3 SER 45 - HN MET 96 3.030% * 0.2725% (0.45 0.02 0.02) = 0.272% HA LEU 68 - HN MET 96 3.030% * 0.2725% (0.45 0.02 0.02) = 0.272% HD2 PRO 17 - HN MET 96 3.030% * 0.2532% (0.41 0.02 0.02) = 0.253% QB SER 103 - HN MET 96 3.030% * 0.2158% (0.35 0.02 0.02) = 0.216% HA1 GLY 64 - HN MET 96 3.030% * 0.1338% (0.22 0.02 0.02) = 0.134% HB THR 41 - HN LYS+ 99 3.030% * 0.0918% (0.15 0.02 0.02) = 0.092% QB SER 95 - HN LYS+ 99 3.030% * 0.0918% (0.15 0.02 0.02) = 0.092% HA VAL 39 - HN LYS+ 99 3.030% * 0.0878% (0.14 0.02 0.02) = 0.088% HA1 GLY 108 - HN LYS+ 99 3.030% * 0.0727% (0.12 0.02 0.02) = 0.073% HB3 SER 67 - HN LYS+ 99 3.030% * 0.0653% (0.11 0.02 0.02) = 0.065% HB THR 41 - HN TYR 107 3.030% * 0.0599% (0.10 0.02 0.02) = 0.060% QB SER 95 - HN TYR 107 3.030% * 0.0599% (0.10 0.02 0.02) = 0.060% HA VAL 39 - HN TYR 107 3.030% * 0.0573% (0.09 0.02 0.02) = 0.057% HA LEU 68 - HN LYS+ 99 3.030% * 0.0538% (0.09 0.02 0.02) = 0.054% HB3 SER 45 - HN LYS+ 99 3.030% * 0.0538% (0.09 0.02 0.02) = 0.054% HD2 PRO 17 - HN LYS+ 99 3.030% * 0.0500% (0.08 0.02 0.02) = 0.050% HB3 SER 67 - HN TYR 107 3.030% * 0.0426% (0.07 0.02 0.02) = 0.043% QB SER 103 - HN LYS+ 99 3.030% * 0.0426% (0.07 0.02 0.02) = 0.043% HB3 SER 45 - HN TYR 107 3.030% * 0.0351% (0.06 0.02 0.02) = 0.035% HA LEU 68 - HN TYR 107 3.030% * 0.0351% (0.06 0.02 0.02) = 0.035% HD2 PRO 17 - HN TYR 107 3.030% * 0.0327% (0.05 0.02 0.02) = 0.033% QB SER 103 - HN TYR 107 3.030% * 0.0278% (0.05 0.02 0.02) = 0.028% HA1 GLY 64 - HN LYS+ 99 3.030% * 0.0264% (0.04 0.02 0.02) = 0.026% HA1 GLY 64 - HN TYR 107 3.030% * 0.0173% (0.03 0.02 0.02) = 0.017% HA LYS+ 33 - HN LYS+ 99 3.030% * 0.0129% (0.02 0.02 0.98) = 0.013% HA LYS+ 33 - HN TYR 107 3.030% * 0.0084% (0.01 0.02 0.02) = 0.008% Peak 1500 (3.06, 8.17, 122.08 ppm): 15 chemical-shift based assignments, quality = 0.11, support = 2.57, residual support = 34.1: O HB2 TYR 107 - HN TYR 107 6.667% * 91.2744% (0.08 10.0 2.81 37.37) = 91.274% kept HE2 LYS+ 34 - HN MET 96 6.667% * 4.6072% (0.78 1.0 0.11 0.02) = 4.607% kept HD2 ARG+ 47 - HN MET 96 6.667% * 0.8157% (0.73 1.0 0.02 0.02) = 0.816% HB2 PHE 91 - HN MET 96 6.667% * 0.7925% (0.71 1.0 0.02 0.02) = 0.793% HB2 TYR 107 - HN MET 96 6.667% * 0.7076% (0.63 1.0 0.02 0.02) = 0.708% HB2 ASN 12 - HN MET 96 6.667% * 0.6417% (0.57 1.0 0.02 0.02) = 0.642% HE2 LYS+ 34 - HN LYS+ 99 6.667% * 0.1731% (0.15 1.0 0.02 0.02) = 0.173% HD2 ARG+ 47 - HN LYS+ 99 6.667% * 0.1612% (0.14 1.0 0.02 0.02) = 0.161% HB2 PHE 91 - HN LYS+ 99 6.667% * 0.1566% (0.14 1.0 0.02 0.02) = 0.157% HB2 TYR 107 - HN LYS+ 99 6.667% * 0.1398% (0.12 1.0 0.02 0.02) = 0.140% HB2 ASN 12 - HN LYS+ 99 6.667% * 0.1268% (0.11 1.0 0.02 0.02) = 0.127% HE2 LYS+ 34 - HN TYR 107 6.667% * 0.1130% (0.10 1.0 0.02 0.02) = 0.113% HD2 ARG+ 47 - HN TYR 107 6.667% * 0.1052% (0.09 1.0 0.02 0.25) = 0.105% HB2 PHE 91 - HN TYR 107 6.667% * 0.1022% (0.09 1.0 0.02 0.02) = 0.102% HB2 ASN 12 - HN TYR 107 6.667% * 0.0828% (0.07 1.0 0.02 0.02) = 0.083% Peak 1501 (4.79, 8.38, 122.86 ppm): 3 chemical-shift based assignments, quality = 0.576, support = 5.48, residual support = 48.5: O HA GLN 49 - HN LEU 50 33.333% * 94.1226% (0.58 10.0 5.73 51.48) = 94.123% kept HA GLN 49 - HN ASP- 104 33.333% * 5.8728% (0.49 1.0 1.47 0.80) = 5.873% kept HA GLN 49 - HN ARG+ 110 33.333% * 0.0047% (0.03 1.0 0.02 0.02) = 0.005% Peak 1502 (1.06, 8.38, 122.86 ppm): 12 chemical-shift based assignments, quality = 0.742, support = 5.13, residual support = 66.8: O HB3 LEU 50 - HN LEU 50 8.333% * 94.4015% (0.76 10.0 5.41 70.75) = 94.401% kept QB ALA 81 - HN LEU 50 8.333% * 2.2861% (0.52 1.0 0.70 1.84) = 2.286% kept HB3 LEU 50 - HN ASP- 104 8.333% * 2.0924% (0.64 1.0 0.52 0.02) = 2.092% kept QG2 THR 10 - HN LEU 50 8.333% * 0.9611% (0.15 1.0 1.02 1.85) = 0.961% QD2 LEU 71 - HN LEU 50 8.333% * 0.0944% (0.76 1.0 0.02 0.18) = 0.094% QD2 LEU 71 - HN ASP- 104 8.333% * 0.0799% (0.64 1.0 0.02 0.02) = 0.080% QB ALA 81 - HN ASP- 104 8.333% * 0.0550% (0.44 1.0 0.02 0.02) = 0.055% QG2 THR 10 - HN ASP- 104 8.333% * 0.0160% (0.13 1.0 0.02 0.02) = 0.016% QD2 LEU 71 - HN ARG+ 110 8.333% * 0.0047% (0.04 1.0 0.02 0.02) = 0.005% HB3 LEU 50 - HN ARG+ 110 8.333% * 0.0047% (0.04 1.0 0.02 0.02) = 0.005% QB ALA 81 - HN ARG+ 110 8.333% * 0.0032% (0.03 1.0 0.02 0.02) = 0.003% QG2 THR 10 - HN ARG+ 110 8.333% * 0.0009% (0.01 1.0 0.02 0.02) = 0.001% Peak 1503 (8.36, 8.38, 122.86 ppm): 2 diagonal assignments: HN ASP- 104 - HN ASP- 104 (0.61) kept HN LEU 50 - HN LEU 50 (0.31) kept Peak 1504 (0.82, 8.38, 122.86 ppm): 30 chemical-shift based assignments, quality = 0.527, support = 0.518, residual support = 2.0: QD2 LEU 61 - HN LEU 50 3.333% * 54.4219% (0.66 0.81 2.52) = 54.422% kept QD2 LEU 61 - HN ASP- 104 3.333% * 13.7782% (0.56 0.24 0.02) = 13.778% kept QG2 ILE 79 - HN LEU 50 3.333% * 8.6443% (0.46 0.18 0.24) = 8.644% kept QG2 ILE 9 - HN LEU 50 3.333% * 4.7314% (0.23 0.20 0.82) = 4.731% kept HG LEU 71 - HN ASP- 104 3.333% * 4.5291% (0.49 0.09 0.02) = 4.529% kept QD1 ILE 9 - HN LEU 50 3.333% * 3.4129% (0.17 0.20 0.82) = 3.413% kept QD2 LEU 7 - HN LEU 50 3.333% * 2.4322% (0.12 0.20 21.99) = 2.432% kept QD2 LEU 28 - HN LEU 50 3.333% * 1.2131% (0.15 0.08 0.02) = 1.213% kept HG LEU 71 - HN LEU 50 3.333% * 1.1802% (0.58 0.02 0.18) = 1.180% kept QG2 VAL 84 - HN LEU 50 3.333% * 0.8743% (0.43 0.02 0.02) = 0.874% QG2 ILE 79 - HN ASP- 104 3.333% * 0.7929% (0.39 0.02 0.02) = 0.793% QG2 VAL 84 - HN ASP- 104 3.333% * 0.7401% (0.36 0.02 0.02) = 0.740% QG2 VAL 39 - HN LEU 50 3.333% * 0.5268% (0.26 0.02 0.02) = 0.527% QG2 VAL 39 - HN ASP- 104 3.333% * 0.4459% (0.22 0.02 0.02) = 0.446% QG1 VAL 84 - HN LEU 50 3.333% * 0.4294% (0.21 0.02 0.02) = 0.429% QG2 ILE 9 - HN ASP- 104 3.333% * 0.4035% (0.20 0.02 0.02) = 0.403% QG1 VAL 84 - HN ASP- 104 3.333% * 0.3635% (0.18 0.02 0.02) = 0.363% QD1 ILE 9 - HN ASP- 104 3.333% * 0.2910% (0.14 0.02 0.02) = 0.291% QD2 LEU 28 - HN ASP- 104 3.333% * 0.2587% (0.13 0.02 0.02) = 0.259% QD2 LEU 7 - HN ASP- 104 3.333% * 0.2017% (0.10 0.02 0.02) = 0.202% QD2 LEU 61 - HN ARG+ 110 3.333% * 0.0662% (0.03 0.02 0.02) = 0.066% HG LEU 71 - HN ARG+ 110 3.333% * 0.0583% (0.03 0.02 0.02) = 0.058% QG2 ILE 79 - HN ARG+ 110 3.333% * 0.0463% (0.02 0.02 0.02) = 0.046% QG2 VAL 84 - HN ARG+ 110 3.333% * 0.0432% (0.02 0.02 0.02) = 0.043% QG2 VAL 39 - HN ARG+ 110 3.333% * 0.0260% (0.01 0.02 0.18) = 0.026% QG2 ILE 9 - HN ARG+ 110 3.333% * 0.0236% (0.01 0.02 0.02) = 0.024% QG1 VAL 84 - HN ARG+ 110 3.333% * 0.0212% (0.01 0.02 0.02) = 0.021% QD1 ILE 9 - HN ARG+ 110 3.333% * 0.0170% (0.01 0.02 0.02) = 0.017% QD2 LEU 28 - HN ARG+ 110 3.333% * 0.0151% (0.01 0.02 0.02) = 0.015% QD2 LEU 7 - HN ARG+ 110 3.333% * 0.0118% (0.01 0.02 0.02) = 0.012% Peak 1505 (5.23, 8.38, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.743, support = 4.58, residual support = 66.7: O HA LEU 50 - HN LEU 50 11.111% * 94.1928% (0.75 10.0 4.81 70.75) = 94.193% kept HA ALA 81 - HN LEU 50 11.111% * 3.7834% (0.55 1.0 1.10 1.84) = 3.783% kept HA LEU 50 - HN ASP- 104 11.111% * 1.8832% (0.64 1.0 0.47 0.02) = 1.883% kept HA ALA 81 - HN ASP- 104 11.111% * 0.0584% (0.47 1.0 0.02 0.02) = 0.058% HA TYR 22 - HN LEU 50 11.111% * 0.0391% (0.31 1.0 0.02 11.33) = 0.039% HA TYR 22 - HN ASP- 104 11.111% * 0.0331% (0.26 1.0 0.02 0.02) = 0.033% HA LEU 50 - HN ARG+ 110 11.111% * 0.0047% (0.04 1.0 0.02 0.02) = 0.005% HA ALA 81 - HN ARG+ 110 11.111% * 0.0034% (0.03 1.0 0.02 0.02) = 0.003% HA TYR 22 - HN ARG+ 110 11.111% * 0.0019% (0.02 1.0 0.02 0.02) = 0.002% Peak 1506 (1.85, 8.38, 122.86 ppm): 39 chemical-shift based assignments, quality = 0.587, support = 4.47, residual support = 56.5: O HB2 LEU 50 - HN LEU 50 2.564% * 79.5112% (0.64 10.0 5.25 70.75) = 79.511% kept HB2 LYS+ 58 - HN LEU 50 2.564% * 7.2392% (0.43 1.0 2.69 0.89) = 7.239% kept HB2 LYS+ 58 - HN ASP- 104 2.564% * 2.9502% (0.36 1.0 1.29 0.27) = 2.950% kept QB LYS+ 32 - HN LEU 50 2.564% * 1.7706% (0.70 1.0 0.40 4.39) = 1.771% kept HG2 LYS+ 32 - HN LEU 50 2.564% * 1.7377% (0.55 1.0 0.50 4.39) = 1.738% kept HB2 LEU 50 - HN ASP- 104 2.564% * 1.6637% (0.54 1.0 0.49 0.02) = 1.664% kept HB3 LYS+ 58 - HN LEU 50 2.564% * 1.6536% (0.14 1.0 1.91 0.89) = 1.654% kept HG2 LYS+ 32 - HN ASP- 104 2.564% * 1.4228% (0.47 1.0 0.49 0.02) = 1.423% kept QG2 THR 10 - HN LEU 50 2.564% * 0.7000% (0.11 1.0 1.02 1.85) = 0.700% HB3 LYS+ 58 - HN ASP- 104 2.564% * 0.6717% (0.12 1.0 0.92 0.27) = 0.672% HB VAL 82 - HN LEU 50 2.564% * 0.0879% (0.70 1.0 0.02 0.02) = 0.088% HG3 PRO 17 - HN LEU 50 2.564% * 0.0854% (0.68 1.0 0.02 0.02) = 0.085% HB VAL 82 - HN ASP- 104 2.564% * 0.0744% (0.59 1.0 0.02 0.02) = 0.074% QB LYS+ 32 - HN ASP- 104 2.564% * 0.0744% (0.59 1.0 0.02 0.02) = 0.074% HG3 PRO 17 - HN ASP- 104 2.564% * 0.0723% (0.58 1.0 0.02 0.02) = 0.072% QB GLU- 60 - HN LEU 50 2.564% * 0.0294% (0.23 1.0 0.02 3.25) = 0.029% HB2 LEU 35 - HN LEU 50 2.564% * 0.0294% (0.23 1.0 0.02 0.46) = 0.029% HG LEU 35 - HN LEU 50 2.564% * 0.0294% (0.23 1.0 0.02 0.46) = 0.029% HB2 LYS+ 69 - HN LEU 50 2.564% * 0.0265% (0.21 1.0 0.02 2.38) = 0.026% QB GLU- 60 - HN ASP- 104 2.564% * 0.0249% (0.20 1.0 0.02 0.02) = 0.025% HB2 LEU 35 - HN ASP- 104 2.564% * 0.0249% (0.20 1.0 0.02 0.02) = 0.025% HG LEU 35 - HN ASP- 104 2.564% * 0.0249% (0.20 1.0 0.02 0.02) = 0.025% HB2 LYS+ 69 - HN ASP- 104 2.564% * 0.0224% (0.18 1.0 0.02 0.02) = 0.022% HB3 MET 46 - HN LEU 50 2.564% * 0.0167% (0.13 1.0 0.02 0.02) = 0.017% HB3 MET 46 - HN ASP- 104 2.564% * 0.0141% (0.11 1.0 0.02 0.02) = 0.014% QG2 THR 10 - HN ASP- 104 2.564% * 0.0117% (0.09 1.0 0.02 0.02) = 0.012% QB LYS+ 32 - HN ARG+ 110 2.564% * 0.0043% (0.03 1.0 0.02 0.02) = 0.004% HB VAL 82 - HN ARG+ 110 2.564% * 0.0043% (0.03 1.0 0.02 0.02) = 0.004% HG3 PRO 17 - HN ARG+ 110 2.564% * 0.0042% (0.03 1.0 0.02 0.02) = 0.004% HB2 LEU 50 - HN ARG+ 110 2.564% * 0.0039% (0.03 1.0 0.02 0.02) = 0.004% HG2 LYS+ 32 - HN ARG+ 110 2.564% * 0.0034% (0.03 1.0 0.02 0.02) = 0.003% HB2 LYS+ 58 - HN ARG+ 110 2.564% * 0.0027% (0.02 1.0 0.02 0.02) = 0.003% QB GLU- 60 - HN ARG+ 110 2.564% * 0.0015% (0.01 1.0 0.02 0.02) = 0.001% HG LEU 35 - HN ARG+ 110 2.564% * 0.0015% (0.01 1.0 0.02 0.02) = 0.001% HB2 LEU 35 - HN ARG+ 110 2.564% * 0.0015% (0.01 1.0 0.02 0.02) = 0.001% HB2 LYS+ 69 - HN ARG+ 110 2.564% * 0.0013% (0.01 1.0 0.02 0.02) = 0.001% HB3 LYS+ 58 - HN ARG+ 110 2.564% * 0.0009% (0.01 1.0 0.02 0.02) = 0.001% HB3 MET 46 - HN ARG+ 110 2.564% * 0.0008% (0.01 1.0 0.02 0.02) = 0.001% QG2 THR 10 - HN ARG+ 110 2.564% * 0.0007% (0.01 1.0 0.02 0.02) = 0.001% Peak 1507 (0.14, 8.38, 122.86 ppm): 3 chemical-shift based assignments, quality = 0.455, support = 4.33, residual support = 6.56: QD2 LEU 57 - HN LEU 50 33.333% * 90.4629% (0.46 4.72 7.25) = 90.463% kept QD2 LEU 57 - HN ASP- 104 33.333% * 9.5182% (0.39 0.59 0.02) = 9.518% kept QD2 LEU 57 - HN ARG+ 110 33.333% * 0.0189% (0.02 0.02 0.02) = 0.019% Peak 1508 (1.60, 8.38, 122.86 ppm): 39 chemical-shift based assignments, quality = 0.587, support = 3.4, residual support = 24.5: HB3 GLN 49 - HN LEU 50 2.564% * 45.7904% (0.68 5.75 51.48) = 45.790% kept HB3 LYS+ 58 - HN LEU 50 2.564% * 14.9669% (0.67 1.91 0.89) = 14.967% kept HB3 GLN 49 - HN ASP- 104 2.564% * 9.0363% (0.58 1.34 0.80) = 9.036% kept HB2 LEU 57 - HN LEU 50 2.564% * 8.2282% (0.37 1.90 7.25) = 8.228% kept QG2 THR 10 - HN LEU 50 2.564% * 6.5488% (0.55 1.02 1.85) = 6.549% kept HB3 LYS+ 58 - HN ASP- 104 2.564% * 6.0797% (0.57 0.92 0.27) = 6.080% kept QD LYS+ 58 - HN LEU 50 2.564% * 3.5460% (0.23 1.29 0.89) = 3.546% kept HB2 LEU 57 - HN ASP- 104 2.564% * 3.1194% (0.31 0.85 0.02) = 3.119% kept QD LYS+ 58 - HN ASP- 104 2.564% * 1.3267% (0.20 0.57 0.27) = 1.327% kept HB3 LEU 37 - HN LEU 50 2.564% * 0.1772% (0.76 0.02 0.02) = 0.177% QD LYS+ 66 - HN LEU 50 2.564% * 0.1640% (0.70 0.02 0.37) = 0.164% HB3 LEU 37 - HN ASP- 104 2.564% * 0.1500% (0.64 0.02 0.02) = 0.150% QD LYS+ 66 - HN ASP- 104 2.564% * 0.1388% (0.59 0.02 0.02) = 0.139% QG2 THR 10 - HN ASP- 104 2.564% * 0.1090% (0.47 0.02 0.02) = 0.109% QB ARG+ 115 - HN LEU 50 2.564% * 0.0730% (0.31 0.02 0.02) = 0.073% HB VAL 73 - HN LEU 50 2.564% * 0.0667% (0.29 0.02 0.71) = 0.067% QB ARG+ 115 - HN ASP- 104 2.564% * 0.0618% (0.26 0.02 0.02) = 0.062% HG2 ARG+ 47 - HN LEU 50 2.564% * 0.0606% (0.26 0.02 0.33) = 0.061% HB VAL 73 - HN ASP- 104 2.564% * 0.0564% (0.24 0.02 0.02) = 0.056% HG2 ARG+ 47 - HN ASP- 104 2.564% * 0.0513% (0.22 0.02 0.02) = 0.051% HD3 LYS+ 34 - HN LEU 50 2.564% * 0.0395% (0.17 0.02 0.02) = 0.040% HD3 LYS+ 34 - HN ASP- 104 2.564% * 0.0335% (0.14 0.02 0.02) = 0.033% HG2 LYS+ 34 - HN LEU 50 2.564% * 0.0311% (0.13 0.02 0.02) = 0.031% HG3 LYS+ 34 - HN LEU 50 2.564% * 0.0311% (0.13 0.02 0.02) = 0.031% HG2 LYS+ 34 - HN ASP- 104 2.564% * 0.0263% (0.11 0.02 0.02) = 0.026% HG3 LYS+ 34 - HN ASP- 104 2.564% * 0.0263% (0.11 0.02 0.02) = 0.026% HB3 LEU 37 - HN ARG+ 110 2.564% * 0.0088% (0.04 0.02 0.02) = 0.009% QD LYS+ 66 - HN ARG+ 110 2.564% * 0.0081% (0.03 0.02 0.02) = 0.008% HB3 GLN 49 - HN ARG+ 110 2.564% * 0.0079% (0.03 0.02 0.02) = 0.008% HB3 LYS+ 58 - HN ARG+ 110 2.564% * 0.0077% (0.03 0.02 0.02) = 0.008% QG2 THR 10 - HN ARG+ 110 2.564% * 0.0064% (0.03 0.02 0.02) = 0.006% HB2 LEU 57 - HN ARG+ 110 2.564% * 0.0043% (0.02 0.02 0.02) = 0.004% QB ARG+ 115 - HN ARG+ 110 2.564% * 0.0036% (0.02 0.02 0.02) = 0.004% HB VAL 73 - HN ARG+ 110 2.564% * 0.0033% (0.01 0.02 0.02) = 0.003% HG2 ARG+ 47 - HN ARG+ 110 2.564% * 0.0030% (0.01 0.02 0.02) = 0.003% QD LYS+ 58 - HN ARG+ 110 2.564% * 0.0027% (0.01 0.02 0.02) = 0.003% HD3 LYS+ 34 - HN ARG+ 110 2.564% * 0.0020% (0.01 0.02 0.02) = 0.002% HG2 LYS+ 34 - HN ARG+ 110 2.564% * 0.0015% (0.01 0.02 0.02) = 0.002% HG3 LYS+ 34 - HN ARG+ 110 2.564% * 0.0015% (0.01 0.02 0.02) = 0.002% Peak 1509 (2.23, 8.38, 122.86 ppm): 18 chemical-shift based assignments, quality = 0.525, support = 4.39, residual support = 40.9: HG2 GLN 49 - HN LEU 50 5.556% * 66.6503% (0.64 5.20 51.48) = 66.650% kept HB2 GLN 49 - HN LEU 50 5.556% * 12.6185% (0.10 6.08 51.48) = 12.619% kept HG2 GLN 49 - HN ASP- 104 5.556% * 9.3311% (0.54 0.86 0.80) = 9.331% kept HG2 PRO 23 - HN LEU 50 5.556% * 5.9710% (0.46 0.64 0.33) = 5.971% kept HB2 GLN 49 - HN ASP- 104 5.556% * 2.3524% (0.09 1.34 0.80) = 2.352% kept HG2 MET 46 - HN LEU 50 5.556% * 1.2043% (0.70 0.09 0.02) = 1.204% kept HG2 MET 46 - HN ASP- 104 5.556% * 0.9671% (0.59 0.08 0.02) = 0.967% QG GLU- 94 - HN LEU 50 5.556% * 0.3061% (0.76 0.02 0.02) = 0.306% QG GLU- 94 - HN ASP- 104 5.556% * 0.2591% (0.64 0.02 0.02) = 0.259% HG2 PRO 23 - HN ASP- 104 5.556% * 0.1575% (0.39 0.02 0.02) = 0.157% HG3 GLU- 36 - HN LEU 50 5.556% * 0.0683% (0.17 0.02 0.44) = 0.068% HG3 GLU- 36 - HN ASP- 104 5.556% * 0.0578% (0.14 0.02 0.02) = 0.058% QG GLU- 94 - HN ARG+ 110 5.556% * 0.0151% (0.04 0.02 0.02) = 0.015% HG2 MET 46 - HN ARG+ 110 5.556% * 0.0140% (0.03 0.02 0.02) = 0.014% HG2 GLN 49 - HN ARG+ 110 5.556% * 0.0127% (0.03 0.02 0.02) = 0.013% HG2 PRO 23 - HN ARG+ 110 5.556% * 0.0092% (0.02 0.02 0.02) = 0.009% HG3 GLU- 36 - HN ARG+ 110 5.556% * 0.0034% (0.01 0.02 0.02) = 0.003% HB2 GLN 49 - HN ARG+ 110 5.556% * 0.0021% (0.01 0.02 0.02) = 0.002% Peak 1510 (6.91, 8.38, 122.86 ppm): 9 chemical-shift based assignments, quality = 0.564, support = 1.95, residual support = 3.37: HN GLY 59 - HN LEU 50 11.111% * 40.4709% (0.66 1.99 1.45) = 40.471% kept HD22 ASN 88 - HN LEU 50 11.111% * 40.1400% (0.55 2.35 4.81) = 40.140% kept HN GLY 59 - HN ASP- 104 11.111% * 11.5045% (0.56 0.67 0.02) = 11.504% kept QD TYR 22 - HN LEU 50 11.111% * 7.4756% (0.15 1.61 11.33) = 7.476% kept HD22 ASN 88 - HN ASP- 104 11.111% * 0.2888% (0.47 0.02 0.02) = 0.289% QD TYR 22 - HN ASP- 104 11.111% * 0.0787% (0.13 0.02 0.02) = 0.079% HN GLY 59 - HN ARG+ 110 11.111% * 0.0201% (0.03 0.02 0.02) = 0.020% HD22 ASN 88 - HN ARG+ 110 11.111% * 0.0169% (0.03 0.02 0.02) = 0.017% QD TYR 22 - HN ARG+ 110 11.111% * 0.0046% (0.01 0.02 0.02) = 0.005% Peak 1511 (4.42, 8.38, 122.86 ppm): 27 chemical-shift based assignments, quality = 0.597, support = 0.904, residual support = 1.14: O HA SER 103 - HN ASP- 104 3.704% * 82.8833% (0.61 10.0 1.00 1.27) = 82.883% kept HA1 GLY 59 - HN LEU 50 3.704% * 5.8407% (0.61 1.0 0.70 1.45) = 5.841% kept HA SER 113 - HN LEU 50 3.704% * 3.5697% (0.75 1.0 0.35 0.02) = 3.570% kept HA1 GLY 59 - HN ASP- 104 3.704% * 3.2789% (0.52 1.0 0.47 0.02) = 3.279% kept HA GLN 56 - HN LEU 50 3.704% * 2.2603% (0.58 1.0 0.29 0.02) = 2.260% kept HA GLN 56 - HN ASP- 104 3.704% * 0.6935% (0.49 1.0 0.10 0.02) = 0.693% HB THR 42 - HN LEU 50 3.704% * 0.2052% (0.75 1.0 0.02 0.02) = 0.205% HA SER 103 - HN LEU 50 3.704% * 0.1958% (0.72 1.0 0.02 0.02) = 0.196% HA TYR 107 - HN LEU 50 3.704% * 0.1911% (0.70 1.0 0.02 0.02) = 0.191% HA SER 113 - HN ASP- 104 3.704% * 0.1737% (0.64 1.0 0.02 0.02) = 0.174% HB THR 42 - HN ASP- 104 3.704% * 0.1737% (0.64 1.0 0.02 0.02) = 0.174% HA TYR 107 - HN ASP- 104 3.704% * 0.1618% (0.59 1.0 0.02 0.02) = 0.162% HA ASP- 30 - HN LEU 50 3.704% * 0.0639% (0.23 1.0 0.02 1.79) = 0.064% HA ASP- 30 - HN ASP- 104 3.704% * 0.0541% (0.20 1.0 0.02 0.02) = 0.054% HA TYR 77 - HN LEU 50 3.704% * 0.0516% (0.19 1.0 0.02 0.55) = 0.052% HA ASP- 70 - HN LEU 50 3.704% * 0.0516% (0.19 1.0 0.02 0.74) = 0.052% HA TYR 77 - HN ASP- 104 3.704% * 0.0437% (0.16 1.0 0.02 0.02) = 0.044% HA ASP- 70 - HN ASP- 104 3.704% * 0.0437% (0.16 1.0 0.02 0.02) = 0.044% HA SER 113 - HN ARG+ 110 3.704% * 0.0101% (0.04 1.0 0.02 0.02) = 0.010% HB THR 42 - HN ARG+ 110 3.704% * 0.0101% (0.04 1.0 0.02 0.02) = 0.010% HA SER 103 - HN ARG+ 110 3.704% * 0.0097% (0.04 1.0 0.02 0.02) = 0.010% HA TYR 107 - HN ARG+ 110 3.704% * 0.0094% (0.03 1.0 0.02 0.02) = 0.009% HA1 GLY 59 - HN ARG+ 110 3.704% * 0.0082% (0.03 1.0 0.02 0.02) = 0.008% HA GLN 56 - HN ARG+ 110 3.704% * 0.0078% (0.03 1.0 0.02 0.02) = 0.008% HA ASP- 30 - HN ARG+ 110 3.704% * 0.0032% (0.01 1.0 0.02 0.02) = 0.003% HA TYR 77 - HN ARG+ 110 3.704% * 0.0026% (0.01 1.0 0.02 0.02) = 0.003% HA ASP- 70 - HN ARG+ 110 3.704% * 0.0026% (0.01 1.0 0.02 0.02) = 0.003% Peak 1512 (2.65, 8.38, 122.86 ppm): 18 chemical-shift based assignments, quality = 0.458, support = 0.225, residual support = 0.844: QB ASP- 105 - HN ASP- 104 5.556% * 26.6354% (0.62 0.24 0.02) = 26.635% kept HE2 LYS+ 32 - HN LEU 50 5.556% * 18.8662% (0.29 0.37 4.39) = 18.866% kept QB MET 102 - HN ASP- 104 5.556% * 15.0259% (0.22 0.38 0.02) = 15.026% kept QB ASP- 112 - HN LEU 50 5.556% * 11.7779% (0.76 0.09 0.02) = 11.778% kept HB2 ASP- 75 - HN LEU 50 5.556% * 10.8337% (0.52 0.11 0.02) = 10.834% kept HE2 LYS+ 32 - HN ASP- 104 5.556% * 7.2823% (0.24 0.17 0.02) = 7.282% kept QB ASP- 105 - HN LEU 50 5.556% * 2.6534% (0.73 0.02 0.02) = 2.653% kept QB ASP- 112 - HN ASP- 104 5.556% * 2.3222% (0.64 0.02 0.02) = 2.322% kept HB2 ASP- 75 - HN ASP- 104 5.556% * 1.5987% (0.44 0.02 0.02) = 1.599% kept QB MET 102 - HN LEU 50 5.556% * 0.9379% (0.26 0.02 0.02) = 0.938% HB3 ASP- 70 - HN LEU 50 5.556% * 0.8486% (0.23 0.02 0.74) = 0.849% HB3 ASP- 70 - HN ASP- 104 5.556% * 0.7183% (0.20 0.02 0.02) = 0.718% QB ASP- 112 - HN ARG+ 110 5.556% * 0.1356% (0.04 0.02 0.02) = 0.136% QB ASP- 105 - HN ARG+ 110 5.556% * 0.1312% (0.04 0.02 0.02) = 0.131% HB2 ASP- 75 - HN ARG+ 110 5.556% * 0.0934% (0.03 0.02 0.02) = 0.093% HE2 LYS+ 32 - HN ARG+ 110 5.556% * 0.0510% (0.01 0.02 0.02) = 0.051% QB MET 102 - HN ARG+ 110 5.556% * 0.0464% (0.01 0.02 0.02) = 0.046% HB3 ASP- 70 - HN ARG+ 110 5.556% * 0.0420% (0.01 0.02 0.02) = 0.042% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1514 (2.02, 8.38, 122.86 ppm): 42 chemical-shift based assignments, quality = 0.454, support = 3.71, residual support = 31.6: HG3 GLN 49 - HN LEU 50 2.381% * 60.5041% (0.43 5.80 51.48) = 60.504% kept HG3 GLU- 60 - HN LEU 50 2.381% * 10.5087% (0.66 0.66 3.25) = 10.509% kept HG3 GLN 49 - HN ASP- 104 2.381% * 8.8585% (0.36 1.00 0.80) = 8.858% kept HB ILE 79 - HN LEU 50 2.381% * 6.2449% (0.76 0.34 0.24) = 6.245% kept HG3 GLU- 60 - HN ASP- 104 2.381% * 4.0856% (0.56 0.30 0.02) = 4.086% kept QG MET 102 - HN ASP- 104 2.381% * 2.0125% (0.22 0.38 0.02) = 2.012% kept HB VAL 114 - HN LEU 50 2.381% * 1.5497% (0.75 0.09 0.02) = 1.550% kept HG3 MET 46 - HN LEU 50 2.381% * 1.0757% (0.52 0.09 0.02) = 1.076% kept HG3 MET 46 - HN ASP- 104 2.381% * 0.8639% (0.44 0.08 0.02) = 0.864% QB LYS+ 99 - HN LEU 50 2.381% * 0.3674% (0.76 0.02 0.02) = 0.367% QB MET 18 - HN LEU 50 2.381% * 0.3484% (0.72 0.02 0.47) = 0.348% QB LYS+ 99 - HN ASP- 104 2.381% * 0.3110% (0.64 0.02 0.02) = 0.311% HB ILE 79 - HN ASP- 104 2.381% * 0.3110% (0.64 0.02 0.02) = 0.311% HB VAL 97 - HN LEU 50 2.381% * 0.3076% (0.64 0.02 0.02) = 0.308% HB VAL 114 - HN ASP- 104 2.381% * 0.3055% (0.63 0.02 0.02) = 0.306% QB MET 18 - HN ASP- 104 2.381% * 0.2949% (0.61 0.02 0.02) = 0.295% QG MET 96 - HN LEU 50 2.381% * 0.2814% (0.58 0.02 0.02) = 0.281% HB VAL 97 - HN ASP- 104 2.381% * 0.2604% (0.54 0.02 0.02) = 0.260% QG MET 96 - HN ASP- 104 2.381% * 0.2382% (0.49 0.02 0.02) = 0.238% HB3 LYS+ 34 - HN LEU 50 2.381% * 0.2234% (0.46 0.02 0.02) = 0.223% HB3 LYS+ 34 - HN ASP- 104 2.381% * 0.1891% (0.39 0.02 0.02) = 0.189% HB ILE 9 - HN LEU 50 2.381% * 0.1651% (0.34 0.02 0.82) = 0.165% HB ILE 9 - HN ASP- 104 2.381% * 0.1398% (0.29 0.02 0.02) = 0.140% QG MET 102 - HN LEU 50 2.381% * 0.1256% (0.26 0.02 0.02) = 0.126% HB2 GLU- 19 - HN LEU 50 2.381% * 0.0820% (0.17 0.02 0.02) = 0.082% HB2 GLU- 19 - HN ASP- 104 2.381% * 0.0694% (0.14 0.02 0.02) = 0.069% HB3 MET 26 - HN LEU 50 2.381% * 0.0568% (0.12 0.02 0.86) = 0.057% HB3 MET 26 - HN ASP- 104 2.381% * 0.0481% (0.10 0.02 0.02) = 0.048% QB LYS+ 99 - HN ARG+ 110 2.381% * 0.0182% (0.04 0.02 0.02) = 0.018% HB ILE 79 - HN ARG+ 110 2.381% * 0.0182% (0.04 0.02 0.02) = 0.018% HB VAL 114 - HN ARG+ 110 2.381% * 0.0178% (0.04 0.02 0.02) = 0.018% QB MET 18 - HN ARG+ 110 2.381% * 0.0172% (0.04 0.02 0.02) = 0.017% HG3 GLU- 60 - HN ARG+ 110 2.381% * 0.0158% (0.03 0.02 0.02) = 0.016% HB VAL 97 - HN ARG+ 110 2.381% * 0.0152% (0.03 0.02 0.57) = 0.015% QG MET 96 - HN ARG+ 110 2.381% * 0.0139% (0.03 0.02 0.02) = 0.014% HG3 MET 46 - HN ARG+ 110 2.381% * 0.0125% (0.03 0.02 0.02) = 0.013% HB3 LYS+ 34 - HN ARG+ 110 2.381% * 0.0110% (0.02 0.02 0.02) = 0.011% HG3 GLN 49 - HN ARG+ 110 2.381% * 0.0103% (0.02 0.02 0.02) = 0.010% HB ILE 9 - HN ARG+ 110 2.381% * 0.0082% (0.02 0.02 0.02) = 0.008% QG MET 102 - HN ARG+ 110 2.381% * 0.0062% (0.01 0.02 0.02) = 0.006% HB2 GLU- 19 - HN ARG+ 110 2.381% * 0.0041% (0.01 0.02 0.02) = 0.004% HB3 MET 26 - HN ARG+ 110 2.381% * 0.0028% (0.01 0.02 0.02) = 0.003% Peak 1515 (3.83, 8.38, 122.86 ppm): 15 chemical-shift based assignments, quality = 0.531, support = 1.3, residual support = 19.9: HA LEU 31 - HN LEU 50 6.667% * 53.8078% (0.61 1.60 36.31) = 53.808% kept QB SER 103 - HN ASP- 104 6.667% * 31.9048% (0.44 1.31 1.27) = 31.905% kept HA LEU 31 - HN ASP- 104 6.667% * 7.3487% (0.52 0.26 0.02) = 7.349% kept QB SER 113 - HN LEU 50 6.667% * 3.2021% (0.76 0.08 0.02) = 3.202% kept HA1 GLY 64 - HN LEU 50 6.667% * 0.7286% (0.66 0.02 0.02) = 0.729% QB SER 113 - HN ASP- 104 6.667% * 0.7094% (0.64 0.02 0.02) = 0.709% HA1 GLY 64 - HN ASP- 104 6.667% * 0.6167% (0.56 0.02 0.02) = 0.617% QB SER 103 - HN LEU 50 6.667% * 0.5769% (0.52 0.02 0.02) = 0.577% HD2 PRO 17 - HN LEU 50 6.667% * 0.5094% (0.46 0.02 0.02) = 0.509% HD2 PRO 17 - HN ASP- 104 6.667% * 0.4312% (0.39 0.02 0.02) = 0.431% QB SER 113 - HN ARG+ 110 6.667% * 0.0414% (0.04 0.02 0.02) = 0.041% HA1 GLY 64 - HN ARG+ 110 6.667% * 0.0360% (0.03 0.02 0.02) = 0.036% HA LEU 31 - HN ARG+ 110 6.667% * 0.0332% (0.03 0.02 0.02) = 0.033% QB SER 103 - HN ARG+ 110 6.667% * 0.0285% (0.03 0.02 0.02) = 0.029% HD2 PRO 17 - HN ARG+ 110 6.667% * 0.0252% (0.02 0.02 0.02) = 0.025% Peak 1516 (7.33, 7.95, 114.64 ppm): 5 chemical-shift based assignments, quality = 0.239, support = 3.79, residual support = 94.8: O HD22 ASN 12 - HD21 ASN 12 20.000% * 71.9693% (0.21 10.0 3.93 127.72) = 71.969% kept HN THR 14 - HD21 ASN 12 20.000% * 21.2083% (0.29 1.0 4.28 13.38) = 21.208% kept HN VAL 38 - HD21 ASN 12 20.000% * 6.5820% (0.45 1.0 0.84 0.32) = 6.582% kept HN THR 41 - HD21 ASN 12 20.000% * 0.1747% (0.50 1.0 0.02 0.02) = 0.175% QE PHE 16 - HD21 ASN 12 20.000% * 0.0657% (0.19 1.0 0.02 0.19) = 0.066% Peak 1517 (2.82, 7.95, 114.64 ppm): 1 chemical-shift based assignment, quality = 0.465, support = 5.01, residual support = 127.7: O HB3 ASN 12 - HD21 ASN 12 100.000% *100.0000% (0.46 10.0 5.01 127.72) = 100.000% kept Peak 1518 (0.68, 7.95, 114.64 ppm): 7 chemical-shift based assignments, quality = 0.222, support = 3.73, residual support = 9.35: QG1 VAL 82 - HD21 ASN 12 14.286% * 66.4401% (0.27 4.77 12.60) = 66.440% kept QD1 LEU 31 - HD21 ASN 12 14.286% * 19.1901% (0.17 2.13 4.23) = 19.190% kept QD1 ILE 48 - HD21 ASN 12 14.286% * 8.6417% (0.11 1.47 1.86) = 8.642% kept QG2 VAL 4 - HD21 ASN 12 14.286% * 2.5264% (0.08 0.62 0.02) = 2.526% kept QD1 ILE 79 - HD21 ASN 12 14.286% * 2.2476% (0.08 0.55 0.11) = 2.248% kept QD1 LEU 57 - HD21 ASN 12 14.286% * 0.8614% (0.08 0.21 0.02) = 0.861% QG2 VAL 73 - HD21 ASN 12 14.286% * 0.0927% (0.09 0.02 0.02) = 0.093% Peak 1519 (3.09, 7.95, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.414, support = 4.81, residual support = 123.0: O HB2 ASN 12 - HD21 ASN 12 25.000% * 96.3007% (0.42 10.0 4.97 127.72) = 96.301% kept HB2 PHE 91 - HD21 ASN 12 25.000% * 2.7226% (0.33 1.0 0.73 1.03) = 2.723% kept HD2 ARG+ 47 - HD21 ASN 12 25.000% * 0.9412% (0.31 1.0 0.27 0.02) = 0.941% HE2 LYS+ 34 - HD21 ASN 12 25.000% * 0.0356% (0.16 1.0 0.02 0.02) = 0.036% Peak 1520 (7.95, 7.95, 114.64 ppm): 1 diagonal assignment: HD21 ASN 12 - HD21 ASN 12 (0.14) kept Peak 1521 (2.19, 7.95, 114.64 ppm): 13 chemical-shift based assignments, quality = 0.454, support = 2.33, residual support = 3.79: HB2 MET 26 - HD21 ASN 12 7.692% * 18.9924% (0.50 3.28 8.13) = 18.992% kept HG LEU 68 - HD21 ASN 12 7.692% * 15.2594% (0.50 2.64 4.76) = 15.259% kept HB2 LEU 68 - HD21 ASN 12 7.692% * 14.7166% (0.49 2.63 4.76) = 14.717% kept QG GLU- 89 - HD21 ASN 12 7.692% * 13.0120% (0.50 2.25 1.50) = 13.012% kept HG2 GLU- 3 - HD21 ASN 12 7.692% * 7.6685% (0.50 1.32 1.31) = 7.668% kept HG3 GLU- 36 - HD21 ASN 12 7.692% * 7.6324% (0.31 2.17 2.58) = 7.632% kept HG3 GLU- 3 - HD21 ASN 12 7.692% * 7.5778% (0.50 1.31 1.31) = 7.578% kept HB2 GLU- 36 - HD21 ASN 12 7.692% * 7.3772% (0.23 2.84 2.58) = 7.377% kept QG GLU- 101 - HD21 ASN 12 7.692% * 3.8515% (0.45 0.74 0.02) = 3.851% kept HG3 GLU- 19 - HD21 ASN 12 7.692% * 1.6969% (0.49 0.30 0.54) = 1.697% kept HB ILE 48 - HD21 ASN 12 7.692% * 1.0863% (0.13 0.75 1.86) = 1.086% kept HG2 PRO 23 - HD21 ASN 12 7.692% * 1.0323% (0.11 0.80 0.83) = 1.032% kept QG GLU- 98 - HD21 ASN 12 7.692% * 0.0969% (0.42 0.02 0.02) = 0.097% Peak 1522 (4.81, 7.95, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.296, support = 3.24, residual support = 82.4: HA ASN 12 - HD21 ASN 12 50.000% * 63.8330% (0.21 4.42 127.72) = 63.833% kept HA GLN 49 - HD21 ASN 12 50.000% * 36.1670% (0.45 1.15 2.52) = 36.167% kept Peak 1523 (7.19, 7.95, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.412, support = 0.972, residual support = 0.845: HD1 TRP 117 - HD21 ASN 12 33.333% * 49.6358% (0.49 0.99 0.71) = 49.636% kept QD PHE 91 - HD21 ASN 12 33.333% * 40.8877% (0.38 1.03 1.03) = 40.888% kept HH2 TRP 117 - HD21 ASN 12 33.333% * 9.4765% (0.14 0.65 0.71) = 9.476% kept Peak 1524 (6.91, 7.95, 114.64 ppm): 4 chemical-shift based assignments, quality = 0.372, support = 2.55, residual support = 6.31: HN GLY 59 - HD21 ASN 12 25.000% * 44.7650% (0.38 2.85 5.82) = 44.765% kept HD22 ASN 88 - HD21 ASN 12 25.000% * 44.2796% (0.42 2.58 8.25) = 44.280% kept QD TYR 22 - HD21 ASN 12 25.000% * 7.5638% (0.14 1.32 0.57) = 7.564% kept QD TYR 77 - HD21 ASN 12 25.000% * 3.3916% (0.09 0.94 0.18) = 3.392% kept Peak 1525 (8.35, 7.95, 114.64 ppm): 10 chemical-shift based assignments, quality = 0.418, support = 3.24, residual support = 11.5: HN THR 11 - HD21 ASN 12 10.000% * 37.5362% (0.50 4.63 20.45) = 37.536% kept HN ASN 88 - HD21 ASN 12 10.000% * 23.2683% (0.46 3.08 8.25) = 23.268% kept HN ASP- 83 - HD21 ASN 12 10.000% * 15.2127% (0.31 3.06 11.46) = 15.213% kept HN ASP- 112 - HD21 ASN 12 10.000% * 8.2696% (0.31 1.67 0.02) = 8.270% kept HN GLU- 3 - HD21 ASN 12 10.000% * 8.0946% (0.42 1.18 1.31) = 8.095% kept HN GLU- 101 - HD21 ASN 12 10.000% * 4.0430% (0.31 0.81 0.02) = 4.043% kept HN VAL 4 - HD21 ASN 12 10.000% * 3.2224% (0.13 1.58 0.02) = 3.222% kept HN ASP- 105 - HD21 ASN 12 10.000% * 0.1511% (0.46 0.02 0.02) = 0.151% HN GLN 56 - HD21 ASN 12 10.000% * 0.1094% (0.09 0.08 0.02) = 0.109% HN ASP- 104 - HD21 ASN 12 10.000% * 0.0927% (0.29 0.02 0.02) = 0.093% Peak 1526 (2.45, 7.95, 114.64 ppm): 5 chemical-shift based assignments, quality = 0.382, support = 2.88, residual support = 9.41: HB3 ASP- 83 - HD21 ASN 12 20.000% * 71.0309% (0.46 3.12 11.46) = 71.031% kept HG3 MET 26 - HD21 ASN 12 20.000% * 15.1699% (0.09 3.51 8.13) = 15.170% kept HB3 ASP- 90 - HD21 ASN 12 20.000% * 13.4863% (0.29 0.96 0.26) = 13.486% kept HB3 ASP- 54 - HD21 ASN 12 20.000% * 0.2030% (0.21 0.02 0.02) = 0.203% QB ASP- 15 - HD21 ASN 12 20.000% * 0.1099% (0.11 0.02 0.02) = 0.110% Peak 1527 (7.09, 7.95, 114.64 ppm): 2 chemical-shift based assignments, quality = 0.353, support = 0.02, residual support = 0.02: QD TYR 107 - HD21 ASN 12 50.000% * 77.0102% (0.42 0.02 0.02) = 77.010% kept HD22 ASN 29 - HD21 ASN 12 50.000% * 22.9898% (0.13 0.02 0.02) = 22.990% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1528 (7.80, 7.95, 114.64 ppm): 3 chemical-shift based assignments, quality = 0.364, support = 1.63, residual support = 2.29: HN LEU 37 - HD21 ASN 12 33.333% * 74.4281% (0.45 1.51 2.21) = 74.428% kept HN GLU- 36 - HD21 ASN 12 33.333% * 24.9922% (0.11 2.04 2.58) = 24.992% kept HN SER 45 - HD21 ASN 12 33.333% * 0.5797% (0.27 0.02 0.02) = 0.580% Peak 1529 (3.92, 7.95, 114.64 ppm): 8 chemical-shift based assignments, quality = 0.384, support = 1.62, residual support = 2.41: HB3 SER 27 - HD21 ASN 12 12.500% * 41.3228% (0.40 2.47 4.67) = 41.323% kept HD3 PRO 23 - HD21 ASN 12 12.500% * 21.5989% (0.50 1.04 0.83) = 21.599% kept HA2 GLY 76 - HD21 ASN 12 12.500% * 13.1888% (0.50 0.63 0.38) = 13.189% kept HA GLU- 36 - HD21 ASN 12 12.500% * 9.2629% (0.11 1.99 2.58) = 9.263% kept QA GLY 86 - HD21 ASN 12 12.500% * 5.5000% (0.40 0.33 0.02) = 5.500% kept HA VAL 38 - HD21 ASN 12 12.500% * 5.0111% (0.13 0.96 0.32) = 5.011% kept QA GLY 87 - HD21 ASN 12 12.500% * 4.0329% (0.10 0.98 0.02) = 4.033% kept HA LYS+ 33 - HD21 ASN 12 12.500% * 0.0826% (0.10 0.02 0.02) = 0.083% Peak 1530 (7.95, 7.33, 114.54 ppm): 2 chemical-shift based assignments, quality = 0.239, support = 3.76, residual support = 121.5: O T HD21 ASN 12 - HD22 ASN 12 50.000% * 95.1419% (0.23 10.0 10.00 3.93 127.72) = 95.142% kept HN TRP 117 - HD22 ASN 12 50.000% * 4.8581% (0.41 1.0 1.00 0.57 0.71) = 4.858% kept Peak 1531 (8.34, 7.33, 114.54 ppm): 11 chemical-shift based assignments, quality = 0.35, support = 1.87, residual support = 8.12: T HN ASP- 83 - HD22 ASN 12 9.091% * 52.8888% (0.43 10.00 1.96 11.46) = 52.889% kept T HN VAL 39 - HD22 ASN 12 9.091% * 17.0612% (0.16 10.00 1.67 1.64) = 17.061% kept T HN LEU 28 - HD22 ASN 12 9.091% * 10.4274% (0.20 10.00 0.86 0.02) = 10.427% kept HN ASN 88 - HD22 ASN 12 9.091% * 6.8119% (0.39 1.00 2.80 8.25) = 6.812% kept HN THR 11 - HD22 ASN 12 9.091% * 5.7220% (0.27 1.00 3.47 20.45) = 5.722% kept HN GLU- 3 - HD22 ASN 12 9.091% * 3.1067% (0.42 1.00 1.19 1.31) = 3.107% kept HN GLU- 101 - HD22 ASN 12 9.091% * 2.0209% (0.43 1.00 0.75 0.02) = 2.021% kept HN ASP- 112 - HD22 ASN 12 9.091% * 1.7784% (0.43 1.00 0.66 0.02) = 1.778% kept HN GLN 56 - HD22 ASN 12 9.091% * 0.1256% (0.27 1.00 0.08 0.02) = 0.126% HN ASP- 105 - HD22 ASN 12 9.091% * 0.0487% (0.39 1.00 0.02 0.02) = 0.049% HN ASP- 104 - HD22 ASN 12 9.091% * 0.0084% (0.07 1.00 0.02 0.02) = 0.008% Peak 1532 (7.33, 7.33, 114.54 ppm): 1 diagonal assignment: HD22 ASN 12 - HD22 ASN 12 (0.15) kept Peak 1533 (2.83, 7.33, 114.54 ppm): 1 chemical-shift based assignment, quality = 0.266, support = 3.93, residual support = 127.7: O HB3 ASN 12 - HD22 ASN 12 100.000% *100.0000% (0.27 10.0 3.93 127.72) = 100.000% kept Peak 1534 (0.68, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.178, support = 3.22, residual support = 8.28: QG1 VAL 82 - HD22 ASN 12 25.000% * 53.5074% (0.20 4.04 12.60) = 53.507% kept QD1 LEU 31 - HD22 ASN 12 25.000% * 28.2939% (0.18 2.33 4.23) = 28.294% kept QD1 ILE 48 - HD22 ASN 12 25.000% * 18.1187% (0.12 2.20 1.86) = 18.119% kept QG2 VAL 73 - HD22 ASN 12 25.000% * 0.0800% (0.06 0.02 0.02) = 0.080% Peak 1535 (8.01, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.286, support = 0.32, residual support = 0.283: T HN ALA 65 - HD22 ASN 12 25.000% * 62.4132% (0.21 10.00 0.22 0.02) = 62.413% kept HN LYS+ 109 - HD22 ASN 12 25.000% * 31.6241% (0.42 1.00 0.56 0.85) = 31.624% kept HN ALA 24 - HD22 ASN 12 25.000% * 5.5624% (0.35 1.00 0.12 0.02) = 5.562% kept HN ASP- 44 - HD22 ASN 12 25.000% * 0.4003% (0.15 1.00 0.02 0.02) = 0.400% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1536 (2.20, 7.33, 114.54 ppm): 13 chemical-shift based assignments, quality = 0.342, support = 2.0, residual support = 3.69: HB2 MET 26 - HD22 ASN 12 7.692% * 19.1141% (0.37 3.06 8.13) = 19.114% kept HG LEU 68 - HD22 ASN 12 7.692% * 13.5475% (0.37 2.17 4.76) = 13.548% kept HG3 GLU- 36 - HD22 ASN 12 7.692% * 13.1174% (0.39 1.96 2.58) = 13.117% kept HB2 LEU 68 - HD22 ASN 12 7.692% * 12.4273% (0.32 2.29 4.76) = 12.427% kept QG GLU- 89 - HD22 ASN 12 7.692% * 11.3285% (0.37 1.81 1.50) = 11.328% kept HG2 GLU- 3 - HD22 ASN 12 7.692% * 8.8813% (0.39 1.32 1.31) = 8.881% kept HG3 GLU- 3 - HD22 ASN 12 7.692% * 8.7763% (0.39 1.31 1.31) = 8.776% kept QG GLU- 101 - HD22 ASN 12 7.692% * 3.5509% (0.27 0.78 0.02) = 3.551% kept HB2 GLU- 36 - HD22 ASN 12 7.692% * 3.0099% (0.09 2.03 2.58) = 3.010% kept HG2 PRO 23 - HD22 ASN 12 7.692% * 2.9095% (0.21 0.80 0.83) = 2.910% kept HG2 GLN 49 - HD22 ASN 12 7.692% * 2.3144% (0.12 1.11 2.52) = 2.314% kept HG3 GLU- 19 - HD22 ASN 12 7.692% * 0.9442% (0.32 0.17 0.54) = 0.944% QG GLU- 98 - HD22 ASN 12 7.692% * 0.0787% (0.23 0.02 0.02) = 0.079% Peak 1537 (6.92, 7.33, 114.54 ppm): 4 chemical-shift based assignments, quality = 0.334, support = 2.01, residual support = 5.49: HD22 ASN 88 - HD22 ASN 12 25.000% * 52.2264% (0.43 2.37 8.25) = 52.226% kept HN GLY 59 - HD22 ASN 12 25.000% * 18.1738% (0.14 2.61 5.82) = 18.174% kept QD TYR 22 - HD22 ASN 12 25.000% * 16.7045% (0.32 1.02 0.57) = 16.704% kept QD TYR 77 - HD22 ASN 12 25.000% * 12.8953% (0.25 1.01 0.18) = 12.895% kept Peak 1538 (2.44, 7.33, 114.54 ppm): 2 chemical-shift based assignments, quality = 0.333, support = 2.95, residual support = 9.7: HG3 MET 26 - HD22 ASN 12 50.000% * 52.9345% (0.32 3.24 8.13) = 52.934% kept HB3 ASP- 83 - HD22 ASN 12 50.000% * 47.0655% (0.35 2.62 11.46) = 47.066% kept Peak 1539 (4.28, 7.33, 114.54 ppm): 6 chemical-shift based assignments, quality = 0.298, support = 1.28, residual support = 1.66: HB2 SER 27 - HD22 ASN 12 16.667% * 29.6771% (0.18 2.28 4.67) = 29.677% kept HA THR 111 - HD22 ASN 12 16.667% * 26.0062% (0.38 0.95 0.02) = 26.006% kept HA LYS+ 109 - HD22 ASN 12 16.667% * 23.7851% (0.30 1.09 0.85) = 23.785% kept HA LEU 35 - HD22 ASN 12 16.667% * 16.5029% (0.41 0.55 0.37) = 16.503% kept HA LEU 71 - HD22 ASN 12 16.667% * 3.3972% (0.18 0.26 0.02) = 3.397% kept HB THR 62 - HD22 ASN 12 16.667% * 0.6315% (0.44 0.02 0.02) = 0.632% Peak 1540 (7.19, 7.33, 114.54 ppm): 3 chemical-shift based assignments, quality = 0.34, support = 0.672, residual support = 0.836: HD1 TRP 117 - HD22 ASN 12 33.333% * 51.0909% (0.44 0.63 0.71) = 51.091% kept QD PHE 91 - HD22 ASN 12 33.333% * 37.9847% (0.28 0.72 1.03) = 37.985% kept HH2 TRP 117 - HD22 ASN 12 33.333% * 10.9245% (0.09 0.68 0.71) = 10.924% kept Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1541 (3.08, 7.33, 114.54 ppm): 5 chemical-shift based assignments, quality = 0.434, support = 3.79, residual support = 124.4: O HB2 ASN 12 - HD22 ASN 12 20.000% * 97.3651% (0.44 10.0 3.88 127.72) = 97.365% kept HB2 PHE 91 - HD22 ASN 12 20.000% * 1.9857% (0.40 1.0 0.44 1.03) = 1.986% kept HE2 LYS+ 34 - HD22 ASN 12 20.000% * 0.5315% (0.27 1.0 0.18 0.02) = 0.532% HD2 ARG+ 47 - HD22 ASN 12 20.000% * 0.0875% (0.39 1.0 0.02 0.02) = 0.088% HB2 TYR 107 - HD22 ASN 12 20.000% * 0.0301% (0.14 1.0 0.02 0.02) = 0.030% Peak 1542 (4.65, 9.13, 124.51 ppm): 14 chemical-shift based assignments, quality = 0.31, support = 4.31, residual support = 14.4: O HA ARG+ 47 - HN ILE 48 7.143% * 50.0355% (0.08 10.0 7.47 25.92) = 50.036% kept HA PRO 17 - HN ILE 9 7.143% * 24.1209% (0.83 1.0 0.91 0.22) = 24.121% kept HA MET 18 - HN ILE 9 7.143% * 7.8812% (0.17 1.0 1.42 10.99) = 7.881% kept HA LEU 61 - HN ILE 48 7.143% * 6.4752% (0.07 1.0 2.88 7.16) = 6.475% kept HA LEU 61 - HN ILE 9 7.143% * 5.5018% (0.89 1.0 0.19 0.02) = 5.502% kept HA PRO 17 - HN ILE 48 7.143% * 3.2123% (0.07 1.0 1.53 0.02) = 3.212% kept HA MET 18 - HN ILE 48 7.143% * 0.9404% (0.01 1.0 2.14 1.19) = 0.940% HA ARG+ 47 - HN ILE 9 7.143% * 0.6315% (0.99 1.0 0.02 1.17) = 0.631% HA SER 67 - HN ILE 9 7.143% * 0.5676% (0.89 1.0 0.02 0.02) = 0.568% HA ASP- 15 - HN ILE 9 7.143% * 0.4347% (0.68 1.0 0.02 0.02) = 0.435% HA THR 42 - HN ILE 9 7.143% * 0.1108% (0.17 1.0 0.02 0.02) = 0.111% HA SER 67 - HN ILE 48 7.143% * 0.0450% (0.07 1.0 0.02 0.02) = 0.045% HA ASP- 15 - HN ILE 48 7.143% * 0.0344% (0.05 1.0 0.02 0.02) = 0.034% HA THR 42 - HN ILE 48 7.143% * 0.0088% (0.01 1.0 0.02 0.02) = 0.009% Peak 1543 (6.92, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.643, support = 3.26, residual support = 15.6: QD TYR 22 - HN LEU 7 25.000% * 65.9527% (0.59 4.43 21.67) = 65.953% kept HD22 ASN 88 - HN LEU 7 25.000% * 20.3997% (0.97 0.83 0.28) = 20.400% kept QD TYR 77 - HN LEU 7 25.000% * 13.4458% (0.43 1.22 9.65) = 13.446% kept HN GLY 59 - HN LEU 7 25.000% * 0.2018% (0.40 0.02 0.83) = 0.202% Peak 1544 (8.52, 8.92, 125.25 ppm): 4 chemical-shift based assignments, quality = 0.532, support = 5.57, residual support = 20.3: HN TYR 22 - HN LEU 7 25.000% * 93.8644% (0.55 5.90 21.67) = 93.864% kept HN GLU- 60 - HN LEU 7 25.000% * 4.4243% (0.24 0.63 0.02) = 4.424% kept HN ASN 12 - HN LEU 7 25.000% * 1.5551% (0.43 0.12 0.02) = 1.555% kept HN LEU 68 - HN LEU 7 25.000% * 0.1562% (0.27 0.02 0.02) = 0.156% Peak 1545 (9.24, 8.92, 125.25 ppm): 3 chemical-shift based assignments, quality = 0.922, support = 4.82, residual support = 19.7: HN ASP- 6 - HN LEU 7 33.333% * 57.1269% (0.93 5.95 26.60) = 57.127% kept HN GLY 76 - HN LEU 7 33.333% * 35.3213% (0.89 3.85 12.79) = 35.321% kept HN HIS 80 - HN LEU 7 33.333% * 7.5517% (0.96 0.77 0.12) = 7.552% kept Peak 1546 (8.87, 9.24, 123.98 ppm): 2 chemical-shift based assignments, quality = 0.446, support = 4.59, residual support = 44.7: T HN TYR 5 - HN ASP- 6 50.000% * 95.4099% (0.44 10.00 4.78 46.82) = 95.410% kept HN MET 18 - HN ASP- 6 50.000% * 4.5901% (0.68 1.00 0.61 0.12) = 4.590% kept Peak 1547 (8.36, 8.86, 123.64 ppm): 10 chemical-shift based assignments, quality = 0.791, support = 2.56, residual support = 9.07: T HN THR 11 - HN TYR 5 10.000% * 65.7075% (0.99 10.00 1.75 1.99) = 65.707% kept T HN VAL 4 - HN TYR 5 10.000% * 28.4537% (0.38 10.00 4.63 27.28) = 28.454% kept HN GLU- 3 - HN TYR 5 10.000% * 4.8667% (0.69 1.00 1.87 0.02) = 4.867% kept HN ASP- 83 - HN TYR 5 10.000% * 0.7127% (0.45 1.00 0.42 0.02) = 0.713% HN ASP- 105 - HN TYR 5 10.000% * 0.0607% (0.80 1.00 0.02 0.02) = 0.061% HN ASN 88 - HN TYR 5 10.000% * 0.0607% (0.80 1.00 0.02 0.02) = 0.061% HN ASP- 104 - HN TYR 5 10.000% * 0.0551% (0.73 1.00 0.02 0.02) = 0.055% HN ASP- 112 - HN TYR 5 10.000% * 0.0340% (0.45 1.00 0.02 0.02) = 0.034% HN GLU- 101 - HN TYR 5 10.000% * 0.0340% (0.45 1.00 0.02 0.02) = 0.034% HN LEU 50 - HN TYR 5 10.000% * 0.0150% (0.20 1.00 0.02 9.78) = 0.015% Peak 1548 (8.15, 8.86, 123.64 ppm): 8 chemical-shift based assignments, quality = 0.528, support = 2.46, residual support = 1.43: HN GLY 25 - HN TYR 5 12.500% * 60.2678% (0.31 3.66 2.27) = 60.268% kept HN SER 113 - HN TYR 5 12.500% * 35.6291% (0.92 0.72 0.19) = 35.629% kept HN ALA 116 - HN TYR 5 12.500% * 1.0581% (0.99 0.02 0.02) = 1.058% kept HN GLY 108 - HN TYR 5 12.500% * 1.0321% (0.22 0.09 0.02) = 1.032% kept HN TYR 107 - HN TYR 5 12.500% * 0.8548% (0.80 0.02 0.02) = 0.855% HN TYR 100 - HN TYR 5 12.500% * 0.7333% (0.69 0.02 0.02) = 0.733% HN LYS+ 99 - HN TYR 5 12.500% * 0.2377% (0.22 0.02 0.02) = 0.238% HN MET 96 - HN TYR 5 12.500% * 0.1870% (0.18 0.02 0.02) = 0.187% Peak 1549 (7.99, 8.86, 123.64 ppm): 4 chemical-shift based assignments, quality = 0.68, support = 5.45, residual support = 26.2: T HN ALA 24 - HN TYR 5 25.000% * 91.6294% (0.69 10.00 5.86 28.63) = 91.629% kept HN LYS+ 109 - HN TYR 5 25.000% * 4.2585% (0.45 1.00 1.42 0.19) = 4.258% kept HN ALA 65 - HN TYR 5 25.000% * 2.1575% (0.95 1.00 0.34 0.02) = 2.158% kept HD21 ASN 12 - HN TYR 5 25.000% * 1.9546% (0.57 1.00 0.52 0.02) = 1.955% kept Peak 1550 (8.01, 8.37, 123.75 ppm): 4 chemical-shift based assignments, quality = 0.809, support = 3.14, residual support = 9.3: T HN ALA 24 - HN VAL 4 25.000% * 56.4980% (0.77 10.00 4.56 15.61) = 56.498% kept T HN LYS+ 109 - HN VAL 4 25.000% * 42.5330% (0.88 10.00 1.32 1.14) = 42.533% kept HN ALA 65 - HN VAL 4 25.000% * 0.9510% (0.50 1.00 0.52 0.02) = 0.951% HN ASP- 44 - HN VAL 4 25.000% * 0.0181% (0.25 1.00 0.02 0.02) = 0.018% Peak 1551 (8.10, 8.34, 125.55 ppm): 8 chemical-shift based assignments, quality = 0.616, support = 2.35, residual support = 9.77: T HN THR 2 - HN GLU- 3 12.500% * 68.0924% (0.61 10.00 2.98 13.77) = 68.092% kept T HN THR 106 - HN GLU- 3 12.500% * 28.7136% (0.68 10.00 0.76 1.06) = 28.714% kept HN GLY 25 - HN GLU- 3 12.500% * 2.7539% (0.13 1.00 3.67 3.35) = 2.754% kept HN LYS+ 119 - HN GLU- 3 12.500% * 0.2362% (0.55 1.00 0.08 0.02) = 0.236% HN LEU 71 - HN GLU- 3 12.500% * 0.0701% (0.63 1.00 0.02 0.02) = 0.070% HN ASP- 30 - HN GLU- 3 12.500% * 0.0656% (0.11 1.00 0.11 0.02) = 0.066% HN GLU- 8 - HN GLU- 3 12.500% * 0.0370% (0.33 1.00 0.02 0.02) = 0.037% HN ASP- 54 - HN GLU- 3 12.500% * 0.0312% (0.28 1.00 0.02 0.02) = 0.031% Peak 1552 (4.55, 8.34, 125.55 ppm): 7 chemical-shift based assignments, quality = 0.477, support = 0.535, residual support = 0.0878: HB THR 10 - HN GLU- 3 14.286% * 25.1971% (0.68 0.52 0.10) = 25.197% kept HA SER 45 - HN GLU- 3 14.286% * 19.4058% (0.36 0.75 0.17) = 19.406% kept HA LYS+ 20 - HN GLU- 3 14.286% * 16.6104% (0.33 0.70 0.13) = 16.610% kept HA TYR 100 - HN GLU- 3 14.286% * 13.0616% (0.65 0.28 0.02) = 13.062% kept HA THR 41 - HN GLU- 3 14.286% * 10.6765% (0.55 0.27 0.02) = 10.676% kept HA PRO 23 - HN GLU- 3 14.286% * 8.6679% (0.17 0.71 0.02) = 8.668% kept HA PHE 91 - HN GLU- 3 14.286% * 6.3808% (0.39 0.23 0.02) = 6.381% kept Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1553 (6.91, 8.34, 123.76 ppm): 4 chemical-shift based assignments, quality = 0.781, support = 1.98, residual support = 5.94: HD22 ASN 88 - HN ASP- 83 25.000% * 98.6312% (0.79 2.01 6.02) = 98.631% kept HN GLY 59 - HN ASP- 83 25.000% * 0.7518% (0.61 0.02 0.02) = 0.752% QD TYR 22 - HN ASP- 83 25.000% * 0.3733% (0.30 0.02 0.02) = 0.373% QD TYR 77 - HN ASP- 83 25.000% * 0.2437% (0.20 0.02 0.02) = 0.244% Peak 1554 (8.69, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.953, support = 5.48, residual support = 8.59: HN ALA 81 - HN THR 11 50.000% * 71.2813% (0.94 6.65 11.60) = 71.281% kept HN SER 67 - HN THR 11 50.000% * 28.7187% (0.99 2.56 1.14) = 28.719% kept Peak 1555 (8.87, 8.35, 109.39 ppm): 2 chemical-shift based assignments, quality = 0.531, support = 1.84, residual support = 1.96: T HN TYR 5 - HN THR 11 50.000% * 82.8925% (0.48 10.00 1.75 1.99) = 82.893% kept HN MET 18 - HN THR 11 50.000% * 17.1075% (0.76 1.00 2.30 1.80) = 17.107% kept Peak 1556 (7.96, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 5.83, residual support = 125.7: T HD21 ASN 12 - HN ASN 12 50.000% * 98.4175% (0.65 10.00 5.92 127.72) = 98.418% kept HN TRP 117 - HN ASN 12 50.000% * 1.5825% (0.71 1.00 0.29 0.71) = 1.582% kept Peak 1557 (8.33, 7.96, 114.55 ppm): 10 chemical-shift based assignments, quality = 0.478, support = 2.63, residual support = 8.1: HN ASP- 83 - HD21 ASN 12 10.000% * 24.9144% (0.59 3.06 11.46) = 24.914% kept HN ASN 88 - HD21 ASN 12 10.000% * 19.3058% (0.46 3.08 8.25) = 19.306% kept HN THR 11 - HD21 ASN 12 10.000% * 17.0164% (0.27 4.63 20.45) = 17.016% kept HN ASP- 112 - HD21 ASN 12 10.000% * 13.5435% (0.59 1.67 0.02) = 13.544% kept HN GLU- 3 - HD21 ASN 12 10.000% * 8.4248% (0.52 1.18 1.31) = 8.425% kept HN GLU- 101 - HD21 ASN 12 10.000% * 6.6213% (0.59 0.81 0.02) = 6.621% kept HN LEU 28 - HD21 ASN 12 10.000% * 6.4469% (0.36 1.30 0.02) = 6.447% kept HN VAL 39 - HD21 ASN 12 10.000% * 3.1231% (0.31 0.72 1.64) = 3.123% kept HN GLN 56 - HD21 ASN 12 10.000% * 0.4783% (0.46 0.08 0.02) = 0.478% HN ASP- 105 - HD21 ASN 12 10.000% * 0.1254% (0.46 0.02 0.02) = 0.125% Peak 1558 (8.33, 7.34, 114.66 ppm): 11 chemical-shift based assignments, quality = 0.415, support = 1.67, residual support = 5.76: T HN ASP- 83 - HD22 ASN 12 9.091% * 39.6767% (0.43 10.00 1.96 11.46) = 39.677% kept T HN VAL 39 - HD22 ASN 12 9.091% * 32.4035% (0.42 10.00 1.67 1.64) = 32.403% kept T HN LEU 28 - HD22 ASN 12 9.091% * 17.9596% (0.45 10.00 0.86 0.02) = 17.960% kept HN ASN 88 - HD22 ASN 12 9.091% * 3.2912% (0.25 1.00 2.80 8.25) = 3.291% kept HN THR 11 - HD22 ASN 12 9.091% * 1.8697% (0.12 1.00 3.47 20.45) = 1.870% kept HN GLU- 3 - HD22 ASN 12 9.091% * 1.7381% (0.31 1.00 1.19 1.31) = 1.738% kept HN GLU- 101 - HD22 ASN 12 9.091% * 1.5161% (0.43 1.00 0.75 0.02) = 1.516% kept HN ASP- 112 - HD22 ASN 12 9.091% * 1.3341% (0.43 1.00 0.66 0.02) = 1.334% kept HN GLN 56 - HD22 ASN 12 9.091% * 0.1780% (0.50 1.00 0.08 0.02) = 0.178% HN ASP- 105 - HD22 ASN 12 9.091% * 0.0235% (0.25 1.00 0.02 0.02) = 0.024% HN MET 102 - HD22 ASN 12 9.091% * 0.0096% (0.10 1.00 0.02 0.02) = 0.010% Peak 1559 (8.48, 7.34, 114.66 ppm): 4 chemical-shift based assignments, quality = 0.343, support = 3.18, residual support = 54.7: HN ASN 12 - HD22 ASN 12 25.000% * 41.4547% (0.29 4.92 127.72) = 41.455% kept HN GLU- 60 - HD22 ASN 12 25.000% * 25.2078% (0.42 2.12 2.03) = 25.208% kept HN LEU 68 - HD22 ASN 12 25.000% * 22.9126% (0.40 2.01 4.76) = 22.913% kept HN GLU- 89 - HD22 ASN 12 25.000% * 10.4248% (0.25 1.44 1.50) = 10.425% kept Peak 1560 (8.48, 7.96, 114.55 ppm): 6 chemical-shift based assignments, quality = 0.242, support = 4.43, residual support = 82.3: T HN ASN 12 - HD21 ASN 12 16.667% * 63.6854% (0.18 10.00 5.92 127.72) = 63.685% kept HN GLU- 89 - HD21 ASN 12 16.667% * 11.8481% (0.46 1.00 1.50 1.50) = 11.848% kept HN LEU 68 - HD21 ASN 12 16.667% * 11.1894% (0.29 1.00 2.23 4.76) = 11.189% kept HN GLU- 60 - HD21 ASN 12 16.667% * 10.3919% (0.31 1.00 1.91 2.03) = 10.392% kept HN LYS+ 69 - HD21 ASN 12 16.667% * 2.8443% (0.17 1.00 0.99 0.02) = 2.844% kept HN ASP- 15 - HD21 ASN 12 16.667% * 0.0408% (0.12 1.00 0.02 0.02) = 0.041% Peak 1561 (6.91, 7.96, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.439, support = 2.5, residual support = 6.24: HD22 ASN 88 - HD21 ASN 12 25.000% * 46.9004% (0.54 2.58 8.25) = 46.900% kept HN GLY 59 - HD21 ASN 12 25.000% * 39.6921% (0.41 2.85 5.82) = 39.692% kept QD TYR 22 - HD21 ASN 12 25.000% * 9.1541% (0.20 1.32 0.57) = 9.154% kept QD TYR 77 - HD21 ASN 12 25.000% * 4.2533% (0.13 0.94 0.18) = 4.253% kept Peak 1562 (6.91, 7.34, 114.66 ppm): 4 chemical-shift based assignments, quality = 0.381, support = 2.29, residual support = 6.28: HD22 ASN 88 - HD22 ASN 12 25.000% * 47.2416% (0.46 2.37 8.25) = 47.242% kept HN GLY 59 - HD22 ASN 12 25.000% * 39.9872% (0.36 2.61 5.82) = 39.987% kept QD TYR 22 - HD22 ASN 12 25.000% * 7.7578% (0.18 1.02 0.57) = 7.758% kept QD TYR 77 - HD22 ASN 12 25.000% * 5.0134% (0.12 1.01 0.18) = 5.013% kept Peak 1563 (4.80, 7.96, 114.55 ppm): 2 chemical-shift based assignments, quality = 0.391, support = 2.56, residual support = 56.7: HA GLN 49 - HD21 ASN 12 50.000% * 56.7554% (0.60 1.15 2.52) = 56.755% kept HA ASN 12 - HD21 ASN 12 50.000% * 43.2446% (0.12 4.42 127.72) = 43.245% kept Peak 1564 (5.10, 9.47, 119.43 ppm): 2 chemical-shift based assignments, quality = 0.636, support = 2.14, residual support = 12.5: HA MET 46 - HN THR 10 50.000% * 52.3249% (0.78 1.73 1.76) = 52.325% kept HA THR 11 - HN THR 10 50.000% * 47.6751% (0.48 2.59 24.24) = 47.675% kept Peak 1565 (8.57, 8.86, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.392, support = 5.26, residual support = 32.1: T HN GLU- 19 - HN MET 18 50.000% * 96.2722% (0.37 10.00 5.45 33.29) = 96.272% kept HN GLU- 94 - HN MET 18 50.000% * 3.7278% (0.86 1.00 0.34 0.02) = 3.728% kept Peak 1566 (8.03, 7.63, 118.84 ppm): 7 chemical-shift based assignments, quality = 0.294, support = 0.522, residual support = 0.182: HN ASP- 44 - HN PHE 16 14.286% * 43.4948% (0.49 0.31 0.15) = 43.495% kept HN LEU 35 - HN PHE 16 14.286% * 26.0257% (0.10 0.94 0.16) = 26.026% kept HN PHE 91 - HN PHE 16 14.286% * 16.7439% (0.08 0.77 0.43) = 16.744% kept HN LYS+ 92 - HN PHE 16 14.286% * 11.7081% (0.38 0.11 0.02) = 11.708% kept HN VAL 114 - HN PHE 16 14.286% * 0.8667% (0.15 0.02 0.02) = 0.867% HN LYS+ 109 - HN PHE 16 14.286% * 0.7808% (0.14 0.02 0.02) = 0.781% HN ALA 24 - HN PHE 16 14.286% * 0.3800% (0.07 0.02 0.02) = 0.380% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1567 (7.37, 7.63, 118.84 ppm): 3 chemical-shift based assignments, quality = 0.244, support = 3.1, residual support = 76.7: QE PHE 16 - HN PHE 16 33.333% * 69.4159% (0.22 4.15 110.29) = 69.416% kept HN LYS+ 66 - HN PHE 16 33.333% * 16.7928% (0.38 0.59 0.50) = 16.793% kept HD22 ASN 12 - HN PHE 16 33.333% * 13.7913% (0.20 0.90 0.19) = 13.791% kept Peak 1568 (5.11, 7.32, 110.15 ppm): 2 chemical-shift based assignments, quality = 0.571, support = 2.98, residual support = 3.31: HA THR 11 - HN THR 14 50.000% * 76.0036% (0.51 3.68 4.28) = 76.004% kept HA MET 46 - HN THR 14 50.000% * 23.9964% (0.78 0.76 0.22) = 23.996% kept Peak 1569 (8.42, 8.42, 122.01 ppm): 1 diagonal assignment: HN ALA 13 - HN ALA 13 (0.97) kept Peak 1570 (7.05, 9.35, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.52, support = 5.81, residual support = 79.2: HD22 ASN 29 - HN ASN 29 50.000% * 99.4589% (0.52 5.84 79.60) = 99.459% kept QD TYR 100 - HN ASN 29 50.000% * 0.5411% (0.83 0.02 0.02) = 0.541% Peak 1571 (5.19, 8.31, 122.50 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1572 (8.31, 8.31, 122.50 ppm): 1 diagonal assignment: HN LEU 28 - HN LEU 28 (0.46) kept Peak 1573 (8.73, 8.59, 124.22 ppm): 2 chemical-shift based assignments, quality = 0.954, support = 8.49, residual support = 60.7: T HN LYS+ 20 - HN GLU- 19 50.000% * 91.4801% (0.97 10.00 9.08 66.17) = 91.480% kept HN LYS+ 32 - HN GLU- 19 50.000% * 8.5199% (0.84 1.00 2.15 2.14) = 8.520% kept Peak 1574 (8.85, 8.59, 124.22 ppm): 3 chemical-shift based assignments, quality = 0.636, support = 5.0, residual support = 29.3: T HN MET 18 - HN GLU- 19 33.333% * 87.6194% (0.61 10.00 5.45 33.29) = 87.619% kept HN TYR 5 - HN GLU- 19 33.333% * 12.0344% (0.87 1.00 1.92 1.33) = 12.034% kept HN THR 62 - HN GLU- 19 33.333% * 0.3462% (0.49 1.00 0.10 0.02) = 0.346% Peak 1575 (8.58, 8.73, 125.08 ppm): 5 chemical-shift based assignments, quality = 0.907, support = 8.93, residual support = 65.0: T HN GLU- 19 - HN LYS+ 20 20.000% * 98.2394% (0.92 10.00 9.08 66.17) = 98.239% kept HN LEU 57 - HN LYS+ 20 20.000% * 1.4502% (0.40 1.00 0.68 0.02) = 1.450% kept HN LEU 61 - HN LYS+ 20 20.000% * 0.2517% (0.17 1.00 0.28 0.02) = 0.252% HN GLU- 94 - HN LYS+ 20 20.000% * 0.0427% (0.40 1.00 0.02 0.02) = 0.043% HN MET 1 - HN LYS+ 20 20.000% * 0.0160% (0.15 1.00 0.02 0.02) = 0.016% Peak 1576 (8.50, 8.73, 125.08 ppm): 3 chemical-shift based assignments, quality = 0.862, support = 1.16, residual support = 1.58: HN ASN 12 - HN LYS+ 20 33.333% * 64.9089% (0.92 1.34 2.22) = 64.909% kept HN LEU 68 - HN LYS+ 20 33.333% * 34.3104% (0.78 0.84 0.41) = 34.310% kept HN GLU- 60 - HN LYS+ 20 33.333% * 0.7807% (0.74 0.02 0.02) = 0.781% Peak 1577 (6.50, 8.73, 125.08 ppm): 1 chemical-shift based assignment, quality = 0.936, support = 5.14, residual support = 27.9: QE TYR 22 - HN LYS+ 20 100.000% *100.0000% (0.94 5.14 27.87) = 100.000% kept Peak 1578 (5.39, 8.73, 125.08 ppm): 2 chemical-shift based assignments, quality = 0.899, support = 5.13, residual support = 95.0: HA LYS+ 21 - HN LYS+ 20 50.000% * 84.9937% (0.96 5.72 111.29) = 84.994% kept HA TYR 5 - HN LYS+ 20 50.000% * 15.0063% (0.55 1.77 2.99) = 15.006% kept Peak 1579 (6.92, 7.55, 120.06 ppm): 4 chemical-shift based assignments, quality = 0.577, support = 5.29, residual support = 57.5: QD TYR 22 - HN LYS+ 21 25.000% * 82.1677% (0.58 6.29 69.94) = 82.168% kept QD TYR 77 - HN LYS+ 21 25.000% * 9.3763% (0.46 0.90 0.24) = 9.376% kept HD22 ASN 88 - HN LYS+ 21 25.000% * 8.3609% (0.73 0.51 0.02) = 8.361% kept HN GLY 59 - HN LYS+ 21 25.000% * 0.0951% (0.21 0.02 0.02) = 0.095% Peak 1580 (6.50, 7.55, 120.06 ppm): 1 chemical-shift based assignment, quality = 0.727, support = 8.83, residual support = 69.9: QE TYR 22 - HN LYS+ 21 100.000% *100.0000% (0.73 8.83 69.94) = 100.000% kept Peak 1581 (6.50, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.548, support = 7.16, residual support = 159.3: QE TYR 22 - HN TYR 22 100.000% *100.0000% (0.55 7.16 159.32) = 100.000% kept Peak 1582 (6.70, 8.00, 125.97 ppm): 2 chemical-shift based assignments, quality = 0.432, support = 4.52, residual support = 27.5: QD TYR 5 - HN ALA 24 50.000% * 95.9875% (0.44 4.70 28.63) = 95.988% kept QD PHE 51 - HN ALA 24 50.000% * 4.0125% (0.26 0.33 0.02) = 4.012% kept Peak 1583 (7.55, 8.54, 121.66 ppm): 1 chemical-shift based assignment, quality = 0.474, support = 9.15, residual support = 69.9: T HN LYS+ 21 - HN TYR 22 100.000% *100.0000% (0.47 10.00 9.15 69.94) = 100.000% kept Peak 1584 (8.39, 8.00, 125.97 ppm): 5 chemical-shift based assignments, quality = 0.47, support = 3.04, residual support = 9.68: T HN VAL 4 - HN ALA 24 20.000% * 59.3032% (0.44 10.00 4.56 15.61) = 59.303% kept T HN LEU 50 - HN ALA 24 20.000% * 33.8905% (0.54 10.00 0.92 1.24) = 33.891% kept T HN ARG+ 110 - HN ALA 24 20.000% * 5.3206% (0.35 10.00 0.23 0.02) = 5.321% kept HN GLU- 98 - HN ALA 24 20.000% * 1.4537% (0.42 1.00 0.52 0.02) = 1.454% kept HN ASP- 104 - HN ALA 24 20.000% * 0.0319% (0.24 1.00 0.02 0.02) = 0.032% Peak 1585 (8.00, 7.07, 111.26 ppm): 4 chemical-shift based assignments, quality = 0.768, support = 4.75, residual support = 14.1: HN ALA 65 - HD22 ASN 29 25.000% * 84.9817% (0.76 1.00 5.51 16.59) = 84.982% kept HN LYS+ 109 - HD22 ASN 29 25.000% * 8.2109% (0.81 1.00 0.50 0.02) = 8.211% kept HN ALA 24 - HD22 ASN 29 25.000% * 6.2588% (0.88 1.00 0.35 0.02) = 6.259% kept T HD21 ASN 12 - HD22 ASN 29 25.000% * 0.5486% (0.14 10.00 0.02 0.02) = 0.549% Peak 1586 (8.00, 7.50, 111.26 ppm): 4 chemical-shift based assignments, quality = 0.768, support = 5.17, residual support = 14.2: HN ALA 65 - HD21 ASN 29 25.000% * 85.5354% (0.77 5.97 16.59) = 85.535% kept HN LYS+ 109 - HD21 ASN 29 25.000% * 7.0363% (0.81 0.46 0.02) = 7.036% kept HN ALA 24 - HD21 ASN 29 25.000% * 6.1508% (0.88 0.37 0.02) = 6.151% kept HD21 ASN 12 - HD21 ASN 29 25.000% * 1.2775% (0.14 0.50 0.02) = 1.278% kept Peak 1587 (8.18, 7.50, 111.26 ppm): 10 chemical-shift based assignments, quality = 0.845, support = 3.06, residual support = 42.0: HN GLY 64 - HD21 ASN 29 10.000% * 49.9567% (0.87 4.58 80.77) = 49.957% kept HN LEU 31 - HD21 ASN 29 10.000% * 25.8596% (0.85 2.41 6.31) = 25.860% kept HN MET 96 - HD21 ASN 29 10.000% * 7.8974% (0.84 0.75 0.16) = 7.897% kept HN LYS+ 99 - HD21 ASN 29 10.000% * 6.8608% (0.79 0.69 0.02) = 6.861% kept HN GLY 86 - HD21 ASN 29 10.000% * 6.1451% (0.87 0.56 0.02) = 6.145% kept HN GLY 108 - HD21 ASN 29 10.000% * 2.3688% (0.79 0.24 0.02) = 2.369% kept HN TYR 107 - HD21 ASN 29 10.000% * 0.6028% (0.27 0.18 0.02) = 0.603% HN GLY 87 - HD21 ASN 29 10.000% * 0.2207% (0.87 0.02 0.02) = 0.221% HN SER 113 - HD21 ASN 29 10.000% * 0.0441% (0.17 0.02 0.02) = 0.044% HN ARG+ 115 - HD21 ASN 29 10.000% * 0.0441% (0.17 0.02 0.02) = 0.044% Peak 1588 (8.74, 8.07, 122.20 ppm): 2 chemical-shift based assignments, quality = 0.986, support = 6.45, residual support = 10.5: T HN LYS+ 32 - HN ASP- 30 50.000% * 96.0132% (0.99 10.00 6.68 10.90) = 96.013% kept HN LYS+ 20 - HN ASP- 30 50.000% * 3.9868% (0.98 1.00 0.84 0.02) = 3.987% kept Peak 1589 (9.35, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.953, support = 4.53, residual support = 6.31: HN ASN 29 - HN LEU 31 50.000% * 99.9407% (0.95 4.53 6.31) = 99.941% kept HN ASN 29 - HN ARG+ 115 50.000% * 0.0593% (0.13 0.02 0.02) = 0.059% Peak 1590 (8.05, 8.74, 117.35 ppm): 7 chemical-shift based assignments, quality = 0.642, support = 5.38, residual support = 12.8: T HN ASP- 30 - HN LYS+ 32 14.286% * 49.9068% (0.42 10.00 6.68 10.90) = 49.907% kept HN LEU 35 - HN LYS+ 32 14.286% * 30.4521% (0.88 1.00 5.78 23.77) = 30.452% kept HN PHE 91 - HN LYS+ 32 14.286% * 9.5051% (0.84 1.00 1.90 1.14) = 9.505% kept HN VAL 114 - HN LYS+ 32 14.286% * 6.1798% (0.93 1.00 1.11 0.29) = 6.180% kept HN LYS+ 92 - HN LYS+ 32 14.286% * 3.7011% (0.71 1.00 0.87 0.02) = 3.701% kept HN ASP- 44 - HN LYS+ 32 14.286% * 0.2357% (0.38 1.00 0.10 0.02) = 0.236% HN ASP- 54 - HN LYS+ 32 14.286% * 0.0195% (0.16 1.00 0.02 0.02) = 0.019% Peak 1591 (8.18, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.706, support = 3.97, residual support = 9.35: T HN LEU 31 - HN LYS+ 33 10.000% * 88.6737% (0.69 10.00 4.32 10.45) = 88.674% kept HN LYS+ 99 - HN LYS+ 33 10.000% * 8.6586% (0.90 1.00 1.49 0.98) = 8.659% kept HN MET 96 - HN LYS+ 33 10.000% * 1.9130% (0.89 1.00 0.33 0.02) = 1.913% kept HN SER 113 - HN LYS+ 33 10.000% * 0.2580% (0.37 1.00 0.11 0.02) = 0.258% HN GLY 108 - HN LYS+ 33 10.000% * 0.1160% (0.90 1.00 0.02 0.02) = 0.116% HN GLY 87 - HN LYS+ 33 10.000% * 0.0969% (0.75 1.00 0.02 0.02) = 0.097% HN GLY 86 - HN LYS+ 33 10.000% * 0.0929% (0.72 1.00 0.02 0.02) = 0.093% HN GLY 64 - HN LYS+ 33 10.000% * 0.0929% (0.72 1.00 0.02 0.02) = 0.093% HN TYR 107 - HN LYS+ 33 10.000% * 0.0657% (0.51 1.00 0.02 0.02) = 0.066% HN ALA 116 - HN LYS+ 33 10.000% * 0.0323% (0.25 1.00 0.02 0.02) = 0.032% Peak 1592 (8.73, 7.73, 118.92 ppm): 2 chemical-shift based assignments, quality = 0.759, support = 4.87, residual support = 11.4: HN LYS+ 32 - HN LYS+ 34 50.000% * 83.2583% (0.74 5.65 13.57) = 83.258% kept HN LYS+ 20 - HN LYS+ 34 50.000% * 16.7417% (0.85 0.98 0.58) = 16.742% kept Peak 1593 (8.04, 7.33, 113.21 ppm): 6 chemical-shift based assignments, quality = 0.626, support = 3.52, residual support = 4.34: HN LEU 35 - HN THR 41 16.667% * 76.1386% (0.63 4.28 5.46) = 76.139% kept HN ASP- 44 - HN THR 41 16.667% * 22.5031% (0.66 1.20 0.82) = 22.503% kept HN LYS+ 92 - HN THR 41 16.667% * 0.5082% (0.89 0.02 0.02) = 0.508% HN VAL 114 - HN THR 41 16.667% * 0.4331% (0.76 0.02 0.02) = 0.433% HN PHE 91 - HN THR 41 16.667% * 0.3145% (0.55 0.02 0.02) = 0.314% HN ASP- 30 - HN THR 41 16.667% * 0.1026% (0.18 0.02 0.02) = 0.103% Peak 1594 (8.64, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.682, support = 4.5, residual support = 10.1: HN VAL 84 - HN MET 46 20.000% * 52.9422% (0.65 6.19 16.27) = 52.942% kept HN THR 85 - HN MET 46 20.000% * 29.5453% (0.97 2.31 0.46) = 29.545% kept HN VAL 82 - HN MET 46 20.000% * 15.1198% (0.34 3.35 8.67) = 15.120% kept HN LEU 61 - HN MET 46 20.000% * 2.3519% (0.14 1.31 0.58) = 2.352% kept HN MET 1 - HN MET 46 20.000% * 0.0408% (0.15 0.02 0.02) = 0.041% Peak 1595 (8.64, 7.78, 115.55 ppm): 5 chemical-shift based assignments, quality = 0.648, support = 3.39, residual support = 4.82: HN VAL 84 - HN SER 45 20.000% * 49.0742% (0.59 4.63 8.53) = 49.074% kept HN THR 85 - HN SER 45 20.000% * 36.1480% (0.88 2.28 1.65) = 36.148% kept HN VAL 82 - HN SER 45 20.000% * 12.1976% (0.31 2.18 0.31) = 12.198% kept HN LEU 61 - HN SER 45 20.000% * 2.5295% (0.12 1.14 0.02) = 2.530% kept HN MET 1 - HN SER 45 20.000% * 0.0506% (0.14 0.02 0.02) = 0.051% Peak 1596 (8.63, 8.03, 116.98 ppm): 5 chemical-shift based assignments, quality = 0.355, support = 1.87, residual support = 0.819: HN THR 85 - HN ASP- 44 20.000% * 45.7726% (0.47 1.42 0.56) = 45.773% kept HN VAL 84 - HN ASP- 44 20.000% * 43.3845% (0.23 2.73 1.29) = 43.384% kept HN VAL 82 - HN ASP- 44 20.000% * 9.4943% (0.38 0.37 0.02) = 9.494% kept HN LEU 61 - HN ASP- 44 20.000% * 1.0601% (0.19 0.08 0.02) = 1.060% kept HN MET 1 - HN ASP- 44 20.000% * 0.2885% (0.21 0.02 0.02) = 0.289% Peak 1597 (9.37, 9.11, 125.01 ppm): 2 chemical-shift based assignments, quality = 0.378, support = 7.63, residual support = 36.2: T HN GLN 49 - HN ILE 48 50.000% * 99.9473% (0.38 10.00 7.64 36.24) = 99.947% kept HN ASN 29 - HN ILE 48 50.000% * 0.0527% (0.20 1.00 0.02 0.02) = 0.053% Peak 1598 (9.11, 9.38, 126.12 ppm): 2 chemical-shift based assignments, quality = 0.918, support = 7.51, residual support = 35.5: T HN ILE 48 - HN GLN 49 50.000% * 97.9944% (0.93 10.00 7.64 36.24) = 97.994% kept HN ILE 9 - HN GLN 49 50.000% * 2.0056% (0.23 1.00 1.63 0.02) = 2.006% kept Peak 1599 (8.62, 9.38, 126.12 ppm): 5 chemical-shift based assignments, quality = 0.836, support = 3.65, residual support = 6.37: HN VAL 82 - HN GLN 49 20.000% * 51.3327% (0.94 4.32 2.70) = 51.333% kept HN LEU 61 - HN GLN 49 20.000% * 35.2193% (0.82 3.42 2.48) = 35.219% kept HN LEU 57 - HN GLN 49 20.000% * 12.5085% (0.53 1.86 32.88) = 12.508% kept HN MET 1 - HN GLN 49 20.000% * 0.8866% (0.84 0.08 0.02) = 0.887% HN THR 85 - HN GLN 49 20.000% * 0.0529% (0.21 0.02 0.02) = 0.053% Peak 1600 (8.35, 9.38, 126.12 ppm): 10 chemical-shift based assignments, quality = 0.806, support = 2.16, residual support = 3.32: HN THR 11 - HN GLN 49 10.000% * 48.3316% (0.93 3.37 2.58) = 48.332% kept HN ASN 88 - HN GLN 49 10.000% * 19.5041% (0.87 1.46 10.09) = 19.504% kept HN ASP- 104 - HN GLN 49 10.000% * 9.5322% (0.53 1.16 0.80) = 9.532% kept HN ASP- 105 - HN GLN 49 10.000% * 7.8361% (0.87 0.59 0.02) = 7.836% kept HN ASP- 83 - HN GLN 49 10.000% * 4.4374% (0.57 0.51 0.02) = 4.437% kept HN GLN 56 - HN GLN 49 10.000% * 3.5483% (0.16 1.40 0.24) = 3.548% kept HN ASP- 112 - HN GLN 49 10.000% * 2.7042% (0.57 0.31 0.02) = 2.704% kept HN GLU- 3 - HN GLN 49 10.000% * 2.1484% (0.79 0.18 0.18) = 2.148% kept HN VAL 4 - HN GLN 49 10.000% * 1.7824% (0.23 0.49 0.78) = 1.782% kept HN GLU- 101 - HN GLN 49 10.000% * 0.1755% (0.57 0.02 0.02) = 0.176% Peak 1601 (8.60, 9.11, 125.01 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.21, residual support = 5.66: T HN LEU 61 - HN ILE 48 20.000% * 73.1686% (0.40 10.00 3.54 7.16) = 73.169% kept HN LEU 57 - HN ILE 48 20.000% * 11.0276% (0.55 1.00 2.19 1.02) = 11.028% kept HN GLU- 19 - HN ILE 48 20.000% * 7.8841% (0.47 1.00 1.85 0.38) = 7.884% kept HN VAL 82 - HN ILE 48 20.000% * 6.6551% (0.22 1.00 3.33 4.22) = 6.655% kept HN MET 1 - HN ILE 48 20.000% * 1.2646% (0.38 1.00 0.37 0.02) = 1.265% kept Peak 1602 (9.24, 9.38, 126.12 ppm): 3 chemical-shift based assignments, quality = 0.927, support = 6.71, residual support = 58.6: T HN HIS 80 - HN GLN 49 33.333% * 94.8281% (0.94 10.00 7.03 61.80) = 94.828% kept HN ASP- 6 - HN GLN 49 33.333% * 4.2456% (0.89 1.00 0.94 0.15) = 4.246% kept HN GLY 76 - HN GLN 49 33.333% * 0.9263% (0.84 1.00 0.22 0.02) = 0.926% Peak 1603 (6.71, 8.28, 118.51 ppm): 2 chemical-shift based assignments, quality = 0.696, support = 1.05, residual support = 2.01: QD PHE 51 - HN ASP- 55 50.000% * 68.0331% (0.63 1.33 2.86) = 68.033% kept QD TYR 5 - HN ASP- 55 50.000% * 31.9669% (0.84 0.47 0.21) = 31.967% kept Peak 1604 (8.08, 8.08, 120.25 ppm): 2 diagonal assignments: HN ASP- 54 - HN ASP- 54 (0.68) kept HN LEU 71 - HN LEU 71 (0.17) kept Peak 1605 (8.37, 8.37, 122.85 ppm): 2 diagonal assignments: HN ASP- 104 - HN ASP- 104 (0.83) kept HN LEU 50 - HN LEU 50 (0.30) kept Peak 1606 (8.08, 8.32, 117.31 ppm): 9 chemical-shift based assignments, quality = 0.407, support = 1.39, residual support = 1.1: T HN THR 2 - HN GLN 56 11.111% * 59.6514% (0.20 10.00 1.58 1.32) = 59.651% kept HN ASP- 54 - HN GLN 56 11.111% * 19.8836% (0.91 1.00 1.18 0.92) = 19.884% kept HN LEU 71 - HN GLN 56 11.111% * 13.2194% (0.63 1.00 1.14 0.85) = 13.219% kept HN LEU 35 - HN GLN 56 11.111% * 5.2304% (0.25 1.00 1.11 0.31) = 5.230% kept T HN THR 106 - HN GLN 56 11.111% * 1.5173% (0.41 10.00 0.02 0.02) = 1.517% kept HN ASP- 30 - HN GLN 56 11.111% * 0.2710% (0.73 1.00 0.02 0.02) = 0.271% HN PHE 91 - HN GLN 56 11.111% * 0.1154% (0.31 1.00 0.02 0.02) = 0.115% HN VAL 114 - HN GLN 56 11.111% * 0.0593% (0.16 1.00 0.02 0.02) = 0.059% HN LYS+ 119 - HN GLN 56 11.111% * 0.0522% (0.14 1.00 0.02 0.02) = 0.052% Peak 1607 (8.55, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.52, support = 1.48, residual support = 2.93: HN GLU- 94 - HN GLN 56 50.000% * 98.5014% (0.52 1.50 2.98) = 98.501% kept HN TYR 22 - HN GLN 56 50.000% * 1.4986% (0.59 0.02 0.02) = 1.499% kept Peak 1608 (8.63, 8.32, 117.31 ppm): 5 chemical-shift based assignments, quality = 0.426, support = 0.659, residual support = 0.251: HN VAL 82 - HN GLN 56 20.000% * 43.5641% (0.56 0.68 0.14) = 43.564% kept HN VAL 84 - HN GLN 56 20.000% * 26.2299% (0.34 0.66 0.11) = 26.230% kept HN LEU 61 - HN GLN 56 20.000% * 24.7101% (0.28 0.75 0.65) = 24.710% kept HN MET 1 - HN GLN 56 20.000% * 3.8744% (0.31 0.11 0.02) = 3.874% kept HN THR 85 - HN GLN 56 20.000% * 1.6216% (0.70 0.02 0.02) = 1.622% kept Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1609 (4.40, 7.59, 114.06 ppm): 9 chemical-shift based assignments, quality = 0.845, support = 4.76, residual support = 142.2: HA GLN 56 - HE21 GLN 56 11.111% * 76.2892% (0.88 5.89 185.95) = 76.289% kept HA1 GLY 59 - HE21 GLN 56 11.111% * 17.2352% (0.88 1.33 1.70) = 17.235% kept HA LYS+ 58 - HE21 GLN 56 11.111% * 2.8609% (0.17 1.12 3.35) = 2.861% kept HA ASP- 70 - HE21 GLN 56 11.111% * 2.8573% (0.57 0.34 0.02) = 2.857% kept HB THR 42 - HE21 GLN 56 11.111% * 0.2165% (0.74 0.02 0.02) = 0.216% HA SER 113 - HE21 GLN 56 11.111% * 0.1780% (0.61 0.02 0.02) = 0.178% HA SER 103 - HE21 GLN 56 11.111% * 0.1467% (0.50 0.02 0.02) = 0.147% HA TYR 107 - HE21 GLN 56 11.111% * 0.1363% (0.46 0.02 0.02) = 0.136% HA ARG+ 110 - HE21 GLN 56 11.111% * 0.0800% (0.27 0.02 0.02) = 0.080% Peak 1610 (4.40, 6.87, 113.96 ppm): 9 chemical-shift based assignments, quality = 0.917, support = 3.82, residual support = 105.2: HA GLN 56 - HE22 GLN 56 11.111% * 56.1693% (1.00 4.98 185.95) = 56.169% kept HA1 GLY 59 - HE22 GLN 56 11.111% * 29.0365% (1.00 2.58 1.70) = 29.037% kept HA LYS+ 58 - HE22 GLN 56 11.111% * 7.3695% (0.20 3.30 3.35) = 7.370% kept HA ASP- 70 - HE22 GLN 56 11.111% * 3.7847% (0.65 0.52 0.02) = 3.785% kept HB THR 42 - HE22 GLN 56 11.111% * 3.1687% (0.84 0.34 0.02) = 3.169% kept HA SER 113 - HE22 GLN 56 11.111% * 0.1550% (0.69 0.02 0.02) = 0.155% HA SER 103 - HE22 GLN 56 11.111% * 0.1278% (0.57 0.02 0.02) = 0.128% HA TYR 107 - HE22 GLN 56 11.111% * 0.1187% (0.53 0.02 0.02) = 0.119% HA ARG+ 110 - HE22 GLN 56 11.111% * 0.0696% (0.31 0.02 0.02) = 0.070% Peak 1611 (9.49, 8.61, 126.56 ppm): 2 chemical-shift based assignments, quality = 0.86, support = 7.28, residual support = 121.4: T HN LYS+ 58 - HN LEU 57 50.000% * 95.3607% (0.89 10.00 7.50 127.09) = 95.361% kept HN THR 10 - HN LEU 57 50.000% * 4.6393% (0.30 1.00 2.85 3.90) = 4.639% kept Peak 1612 (8.60, 9.49, 128.40 ppm): 5 chemical-shift based assignments, quality = 0.899, support = 7.1, residual support = 119.1: T HN LEU 57 - HN LYS+ 58 20.000% * 93.7211% (0.92 10.00 7.50 127.09) = 93.721% kept HN LEU 61 - HN LYS+ 58 20.000% * 3.4957% (0.67 1.00 1.03 0.14) = 3.496% kept HN VAL 82 - HN LYS+ 58 20.000% * 2.6397% (0.37 1.00 1.42 0.47) = 2.640% kept HN GLU- 19 - HN LYS+ 58 20.000% * 0.0793% (0.78 1.00 0.02 0.02) = 0.079% HN MET 1 - HN LYS+ 58 20.000% * 0.0641% (0.63 1.00 0.02 0.02) = 0.064% Peak 1613 (8.50, 6.90, 104.17 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 3.57, residual support = 20.0: T HN GLU- 60 - HN GLY 59 33.333% * 86.8557% (0.29 10.00 3.79 22.30) = 86.856% kept HN ASN 12 - HN GLY 59 33.333% * 10.6663% (0.29 1.00 2.46 5.82) = 10.666% kept HN LEU 68 - HN GLY 59 33.333% * 2.4780% (0.30 1.00 0.56 0.02) = 2.478% kept Peak 1614 (8.36, 6.90, 104.17 ppm): 10 chemical-shift based assignments, quality = 0.197, support = 1.57, residual support = 0.8: T HN ASN 88 - HN GLY 59 10.000% * 32.9087% (0.21 10.00 1.04 0.87) = 32.909% kept T HN ASP- 104 - HN GLY 59 10.000% * 25.5583% (0.25 10.00 0.67 0.02) = 25.558% kept T HN LEU 50 - HN GLY 59 10.000% * 25.3339% (0.08 10.00 1.99 1.45) = 25.334% kept HN THR 11 - HN GLY 59 10.000% * 15.4805% (0.28 1.00 3.57 0.91) = 15.480% kept T HN ASP- 83 - HN GLY 59 10.000% * 0.3130% (0.10 10.00 0.02 0.02) = 0.313% HN ASP- 105 - HN GLY 59 10.000% * 0.2466% (0.21 1.00 0.08 0.02) = 0.247% HN GLU- 3 - HN GLY 59 10.000% * 0.0519% (0.17 1.00 0.02 0.02) = 0.052% HN VAL 4 - HN GLY 59 10.000% * 0.0447% (0.15 1.00 0.02 0.51) = 0.045% HN ASP- 112 - HN GLY 59 10.000% * 0.0313% (0.10 1.00 0.02 0.02) = 0.031% HN GLU- 101 - HN GLY 59 10.000% * 0.0313% (0.10 1.00 0.02 0.02) = 0.031% Not enough quality. Peak unassigned. Peak 1615 (8.36, 9.49, 128.40 ppm): 10 chemical-shift based assignments, quality = 0.86, support = 2.01, residual support = 1.58: T HN THR 11 - HN LYS+ 58 10.000% * 85.2697% (0.92 10.00 2.07 1.74) = 85.270% kept HN VAL 4 - HN LYS+ 58 10.000% * 4.0891% (0.48 1.00 1.86 1.11) = 4.089% kept HN LEU 50 - HN LYS+ 58 10.000% * 3.9358% (0.27 1.00 3.14 0.89) = 3.936% kept HN ASP- 104 - HN LYS+ 58 10.000% * 3.9075% (0.82 1.00 1.04 0.27) = 3.908% kept HN ASN 88 - HN LYS+ 58 10.000% * 1.5148% (0.67 1.00 0.49 0.18) = 1.515% kept HN GLU- 3 - HN LYS+ 58 10.000% * 0.8167% (0.55 1.00 0.32 0.02) = 0.817% HN ASP- 105 - HN LYS+ 58 10.000% * 0.3741% (0.67 1.00 0.12 0.02) = 0.374% HN ASP- 112 - HN LYS+ 58 10.000% * 0.0307% (0.33 1.00 0.02 0.02) = 0.031% HN ASP- 83 - HN LYS+ 58 10.000% * 0.0307% (0.33 1.00 0.02 0.02) = 0.031% HN GLU- 101 - HN LYS+ 58 10.000% * 0.0307% (0.33 1.00 0.02 0.02) = 0.031% Peak 1616 (8.37, 8.61, 125.36 ppm): 10 chemical-shift based assignments, quality = 0.554, support = 1.46, residual support = 1.18: HN LEU 50 - HN LEU 61 10.000% * 35.2246% (0.46 1.00 2.06 2.52) = 35.225% kept HN THR 11 - HN LEU 61 10.000% * 34.7994% (0.64 1.00 1.47 0.44) = 34.799% kept HN ASN 88 - HN LEU 61 10.000% * 15.0908% (0.36 1.00 1.13 0.93) = 15.091% kept HN ASP- 104 - HN LEU 61 10.000% * 12.7167% (0.87 1.00 0.39 0.02) = 12.717% kept T HN ASP- 83 - HN LEU 61 10.000% * 1.0031% (0.14 10.00 0.02 0.02) = 1.003% kept HN VAL 4 - HN LEU 61 10.000% * 0.4968% (0.67 1.00 0.02 0.02) = 0.497% HN ASP- 105 - HN LEU 61 10.000% * 0.2673% (0.36 1.00 0.02 0.02) = 0.267% HN GLU- 3 - HN LEU 61 10.000% * 0.2007% (0.27 1.00 0.02 0.02) = 0.201% HN ASP- 112 - HN LEU 61 10.000% * 0.1003% (0.14 1.00 0.02 0.02) = 0.100% HN GLU- 101 - HN LEU 61 10.000% * 0.1003% (0.14 1.00 0.02 0.02) = 0.100% Peak 1617 (8.35, 7.27, 123.17 ppm): 10 chemical-shift based assignments, quality = 0.653, support = 1.03, residual support = 0.427: HN THR 11 - HN ASP- 63 10.000% * 78.9361% (0.73 1.25 0.54) = 78.936% kept HN ASP- 83 - HN ASP- 63 10.000% * 11.3241% (0.45 0.29 0.02) = 11.324% kept HN GLN 56 - HN ASP- 63 10.000% * 3.7319% (0.13 0.33 0.02) = 3.732% kept HN ASN 88 - HN ASP- 63 10.000% * 1.1775% (0.68 0.02 0.02) = 1.177% kept HN ASP- 105 - HN ASP- 63 10.000% * 1.1775% (0.68 0.02 0.02) = 1.177% kept HN GLU- 3 - HN ASP- 63 10.000% * 1.0654% (0.61 0.02 0.02) = 1.065% kept HN ASP- 112 - HN ASP- 63 10.000% * 0.7737% (0.45 0.02 0.02) = 0.774% HN GLU- 101 - HN ASP- 63 10.000% * 0.7737% (0.45 0.02 0.02) = 0.774% HN ASP- 104 - HN ASP- 63 10.000% * 0.7222% (0.42 0.02 0.02) = 0.722% HN VAL 4 - HN ASP- 63 10.000% * 0.3181% (0.18 0.02 0.02) = 0.318% Peak 1618 (4.67, 8.61, 125.36 ppm): 6 chemical-shift based assignments, quality = 0.658, support = 6.17, residual support = 116.3: O HA LEU 61 - HN LEU 61 16.667% * 89.9902% (0.67 10.0 6.71 129.21) = 89.990% kept HA ARG+ 47 - HN LEU 61 16.667% * 5.9737% (0.46 1.0 1.93 0.28) = 5.974% kept HA MET 18 - HN LEU 61 16.667% * 1.9859% (0.71 1.0 0.42 0.02) = 1.986% kept HA SER 27 - HN LEU 61 16.667% * 1.9368% (0.46 1.0 0.63 0.02) = 1.937% kept HA SER 67 - HN LEU 61 16.667% * 0.0900% (0.67 1.0 0.02 0.02) = 0.090% HA PRO 17 - HN LEU 61 16.667% * 0.0233% (0.17 1.0 0.02 0.02) = 0.023% Peak 1619 (4.49, 8.61, 125.36 ppm): 8 chemical-shift based assignments, quality = 0.79, support = 3.37, residual support = 27.3: HA THR 62 - HN LEU 61 12.500% * 90.5556% (0.84 3.69 30.10) = 90.556% kept HA ASP- 44 - HN LEU 61 12.500% * 4.6373% (0.61 0.26 0.02) = 4.637% kept HB THR 11 - HN LEU 61 12.500% * 3.1210% (0.20 0.54 0.44) = 3.121% kept HA ALA 13 - HN LEU 61 12.500% * 0.5082% (0.87 0.02 0.02) = 0.508% HA ASP- 90 - HN LEU 61 12.500% * 0.4331% (0.74 0.02 0.02) = 0.433% HA THR 14 - HN LEU 61 12.500% * 0.3354% (0.57 0.02 0.02) = 0.335% HA MET 96 - HN LEU 61 12.500% * 0.2325% (0.40 0.02 0.02) = 0.232% HA ASP- 93 - HN LEU 61 12.500% * 0.1769% (0.30 0.02 0.02) = 0.177% Peak 1620 (5.13, 8.61, 126.56 ppm): 4 chemical-shift based assignments, quality = 0.738, support = 4.34, residual support = 70.7: HA PHE 51 - HN LEU 57 25.000% * 76.6803% (0.82 5.30 91.71) = 76.680% kept HA THR 11 - HN LEU 57 25.000% * 10.9693% (0.61 1.02 1.22) = 10.969% kept HA MET 46 - HN LEU 57 25.000% * 9.3658% (0.33 1.59 2.27) = 9.366% kept HA LEU 7 - HN LEU 57 25.000% * 2.9847% (0.33 0.51 0.02) = 2.985% kept Peak 1622 (7.83, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.545, support = 3.76, residual support = 15.2: T HN GLY 53 - HN ASP- 54 25.000% * 71.7835% (0.63 10.00 4.63 20.54) = 71.783% kept T HN GLY 53 - HN LEU 71 25.000% * 28.1897% (0.32 10.00 1.56 1.69) = 28.190% kept HN VAL 97 - HN ASP- 54 25.000% * 0.0178% (0.16 1.00 0.02 0.02) = 0.018% HN VAL 97 - HN LEU 71 25.000% * 0.0090% (0.08 1.00 0.02 0.02) = 0.009% Peak 1624 (8.26, 8.09, 120.34 ppm): 18 chemical-shift based assignments, quality = 0.619, support = 4.43, residual support = 14.1: T HN ASP- 70 - HN LEU 71 5.556% * 37.1629% (0.85 10.00 6.80 29.24) = 37.163% kept T HN ASP- 70 - HN ASP- 54 5.556% * 27.2267% (0.62 10.00 2.14 3.46) = 27.227% kept T HN ASP- 55 - HN LEU 71 5.556% * 19.2994% (0.45 10.00 1.97 0.95) = 19.299% kept T HN ASP- 55 - HN ASP- 54 5.556% * 14.3564% (0.33 10.00 6.53 14.55) = 14.356% kept HN ASP- 52 - HN ASP- 54 5.556% * 0.9244% (0.23 1.00 1.84 0.37) = 0.924% HN SER 103 - HN ASP- 54 5.556% * 0.4417% (0.25 1.00 0.80 0.11) = 0.442% HN ASP- 52 - HN LEU 71 5.556% * 0.2625% (0.31 1.00 0.38 0.02) = 0.263% HN SER 103 - HN LEU 71 5.556% * 0.2373% (0.35 1.00 0.31 0.02) = 0.237% HN ASP- 90 - HN LEU 71 5.556% * 0.0292% (0.67 1.00 0.02 0.02) = 0.029% HN ASP- 90 - HN ASP- 54 5.556% * 0.0214% (0.49 1.00 0.02 0.02) = 0.021% HN ASP- 70 - HN GLU- 8 5.556% * 0.0083% (0.19 1.00 0.02 0.02) = 0.008% HN ASP- 90 - HN GLU- 8 5.556% * 0.0066% (0.15 1.00 0.02 0.02) = 0.007% HN THR 111 - HN LEU 71 5.556% * 0.0062% (0.14 1.00 0.02 0.02) = 0.006% HN THR 111 - HN ASP- 54 5.556% * 0.0046% (0.10 1.00 0.02 0.02) = 0.005% HN ASP- 55 - HN GLU- 8 5.556% * 0.0044% (0.10 1.00 0.02 0.02) = 0.004% HN SER 103 - HN GLU- 8 5.556% * 0.0034% (0.08 1.00 0.02 0.02) = 0.003% HN ASP- 52 - HN GLU- 8 5.556% * 0.0031% (0.07 1.00 0.02 0.02) = 0.003% HN THR 111 - HN GLU- 8 5.556% * 0.0014% (0.03 1.00 0.02 0.02) = 0.001% Peak 1625 (6.70, 8.49, 117.89 ppm): 2 chemical-shift based assignments, quality = 0.689, support = 4.03, residual support = 30.9: QD TYR 5 - HN LEU 68 50.000% * 90.2773% (0.72 4.38 34.20) = 90.277% kept QD PHE 51 - HN LEU 68 50.000% * 9.7227% (0.42 0.80 0.02) = 9.723% kept Peak 1626 (6.44, 8.49, 117.89 ppm): 1 chemical-shift based assignment, quality = 0.931, support = 4.33, residual support = 34.2: QE TYR 5 - HN LEU 68 100.000% *100.0000% (0.93 4.33 34.20) = 100.000% kept Peak 1627 (5.30, 8.49, 117.89 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1628 (6.70, 8.45, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.737, support = 4.56, residual support = 14.9: QD TYR 5 - HN LYS+ 69 50.000% * 94.1925% (0.76 4.81 15.80) = 94.193% kept QD PHE 51 - HN LYS+ 69 50.000% * 5.8075% (0.44 0.51 0.67) = 5.807% kept Peak 1629 (7.67, 8.45, 118.33 ppm): 2 chemical-shift based assignments, quality = 0.902, support = 3.46, residual support = 1.95: HN GLY 72 - HN LYS+ 69 50.000% * 60.4753% (0.91 3.97 2.29) = 60.475% kept HN LYS+ 33 - HN LYS+ 69 50.000% * 39.5247% (0.89 2.67 1.44) = 39.525% kept Peak 1630 (8.68, 8.26, 123.21 ppm): 3 chemical-shift based assignments, quality = 0.56, support = 7.4, residual support = 22.4: T HN SER 67 - HN ASP- 70 33.333% * 93.1985% (0.57 10.00 7.79 23.98) = 93.199% kept HN ALA 81 - HN ASP- 70 33.333% * 6.7683% (0.40 1.00 2.08 1.11) = 6.768% kept HN VAL 84 - HN ASP- 70 33.333% * 0.0332% (0.20 1.00 0.02 0.02) = 0.033% Peak 1631 (8.45, 8.26, 123.21 ppm): 5 chemical-shift based assignments, quality = 0.589, support = 7.9, residual support = 25.6: T HN LYS+ 69 - HN ASP- 70 20.000% * 98.4317% (0.59 10.00 8.03 26.03) = 98.432% kept T HN ASP- 15 - HN ASP- 70 20.000% * 1.0592% (0.64 10.00 0.02 0.02) = 1.059% kept T HN GLU- 89 - HN ASP- 70 20.000% * 0.4512% (0.27 10.00 0.02 0.02) = 0.451% HN ALA 13 - HN ASP- 70 20.000% * 0.0305% (0.18 1.00 0.02 0.02) = 0.031% HN SER 95 - HN ASP- 70 20.000% * 0.0274% (0.16 1.00 0.02 0.02) = 0.027% Peak 1632 (8.09, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.576, support = 4.36, residual support = 15.9: T HN LEU 71 - HN ASP- 70 14.286% * 48.2297% (0.61 10.00 6.80 29.24) = 48.230% kept T HN ASP- 54 - HN ASP- 70 14.286% * 45.3202% (0.57 10.00 2.14 3.46) = 45.320% kept HN ASP- 30 - HN ASP- 70 14.286% * 3.1955% (0.35 1.00 2.33 7.83) = 3.196% kept HN THR 2 - HN ASP- 70 14.286% * 1.6377% (0.30 1.00 1.40 0.02) = 1.638% kept HN THR 106 - HN ASP- 70 14.286% * 1.5184% (0.48 1.00 0.80 0.02) = 1.518% kept T HN PHE 91 - HN ASP- 70 14.286% * 0.0806% (0.10 10.00 0.02 0.02) = 0.081% HN LYS+ 119 - HN ASP- 70 14.286% * 0.0178% (0.22 1.00 0.02 0.02) = 0.018% Peak 1633 (7.67, 8.26, 123.21 ppm): 2 chemical-shift based assignments, quality = 0.605, support = 6.29, residual support = 15.9: T HN GLY 72 - HN ASP- 70 50.000% * 79.3464% (0.61 10.00 6.53 18.04) = 79.346% kept HN LYS+ 33 - HN ASP- 70 50.000% * 20.6536% (0.59 1.00 5.36 7.56) = 20.654% kept Peak 1634 (6.44, 8.26, 123.21 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 1.6, residual support = 1.97: QE TYR 5 - HN ASP- 70 100.000% *100.0000% (0.65 1.60 1.97) = 100.000% kept Peak 1635 (4.67, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.347, support = 2.77, residual support = 12.3: HA SER 67 - HN ASP- 70 14.286% * 49.8590% (0.32 4.17 23.98) = 49.859% kept HA LEU 61 - HN ASP- 70 14.286% * 22.2329% (0.32 1.86 0.60) = 22.233% kept HA MET 18 - HN ASP- 70 14.286% * 14.0303% (0.65 0.58 0.12) = 14.030% kept HA ARG+ 47 - HN ASP- 70 14.286% * 11.2941% (0.18 1.66 1.52) = 11.294% kept HA ASN 88 - HN ASP- 70 14.286% * 2.0813% (0.20 0.27 0.02) = 2.081% kept HA SER 27 - HN ASP- 70 14.286% * 0.3931% (0.53 0.02 0.02) = 0.393% HA ASP- 63 - HN ASP- 70 14.286% * 0.1093% (0.15 0.02 0.50) = 0.109% Peak 1636 (4.77, 8.26, 123.21 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1637 (7.15, 7.70, 120.47 ppm): 1 chemical-shift based assignment, quality = 0.412, support = 0.374, residual support = 0.374: HH2 TRP 117 - HN VAL 73 100.000% *100.0000% (0.41 0.37 0.37) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1638 (6.70, 7.70, 120.47 ppm): 2 chemical-shift based assignments, quality = 0.655, support = 3.77, residual support = 24.4: QD TYR 5 - HN VAL 73 50.000% * 83.5522% (0.70 4.24 28.97) = 83.552% kept QD PHE 51 - HN VAL 73 50.000% * 16.4478% (0.41 1.42 1.43) = 16.448% kept Peak 1639 (6.70, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.617, support = 1.94, residual support = 3.0: QD TYR 5 - HN GLY 72 50.000% * 77.9452% (0.68 2.19 3.78) = 77.945% kept QD PHE 51 - HN GLY 72 50.000% * 22.0548% (0.40 1.05 0.23) = 22.055% kept Peak 1640 (7.15, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.47, support = 0.342, residual support = 0.156: HH2 TRP 117 - HN GLY 72 50.000% * 58.4728% (0.65 0.24 0.17) = 58.473% kept QD PHE 91 - HN GLY 72 50.000% * 41.5272% (0.22 0.49 0.13) = 41.527% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1641 (8.26, 8.45, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 7.3, residual support = 23.1: T HN ASP- 70 - HN LYS+ 69 16.667% * 88.6228% (0.99 10.00 8.03 26.03) = 88.623% kept HN ASP- 90 - HN LYS+ 69 16.667% * 8.1760% (0.93 1.00 1.95 0.99) = 8.176% kept HN ASP- 52 - HN LYS+ 69 16.667% * 2.5269% (0.60 1.00 0.94 0.12) = 2.527% kept HN THR 111 - HN LYS+ 69 16.667% * 0.6365% (0.34 1.00 0.42 0.02) = 0.637% HN ASP- 55 - HN LYS+ 69 16.667% * 0.0221% (0.25 1.00 0.02 0.02) = 0.022% HN SER 103 - HN LYS+ 69 16.667% * 0.0156% (0.17 1.00 0.02 0.02) = 0.016% Peak 1642 (8.10, 8.45, 118.33 ppm): 7 chemical-shift based assignments, quality = 0.69, support = 3.85, residual support = 2.85: HN LEU 71 - HN LYS+ 69 14.286% * 51.3622% (0.83 4.51 2.86) = 51.362% kept HN GLY 25 - HN LYS+ 69 14.286% * 22.0760% (0.27 5.82 6.00) = 22.076% kept HN THR 106 - HN LYS+ 69 14.286% * 14.6944% (0.97 1.10 0.36) = 14.694% kept HN GLU- 8 - HN LYS+ 69 14.286% * 4.9285% (0.60 0.60 0.02) = 4.928% kept HN ASP- 54 - HN LYS+ 69 14.286% * 4.6793% (0.30 1.11 0.02) = 4.679% kept HN THR 2 - HN LYS+ 69 14.286% * 2.0150% (0.95 0.15 0.02) = 2.015% kept HN LYS+ 119 - HN LYS+ 69 14.286% * 0.2446% (0.89 0.02 0.02) = 0.245% Peak 1643 (8.69, 8.45, 118.33 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 7.28, residual support = 16.7: T HN SER 67 - HN LYS+ 69 33.333% * 95.3881% (0.99 10.00 7.58 17.49) = 95.388% kept HN ALA 81 - HN LYS+ 69 33.333% * 4.5990% (0.86 1.00 1.11 0.18) = 4.599% kept HN VAL 84 - HN LYS+ 69 33.333% * 0.0129% (0.13 1.00 0.02 0.02) = 0.013% Peak 1644 (8.69, 8.49, 117.89 ppm): 3 chemical-shift based assignments, quality = 0.935, support = 7.57, residual support = 26.9: HN SER 67 - HN LEU 68 33.333% * 98.8814% (0.94 7.65 27.19) = 98.881% kept HN ALA 81 - HN LEU 68 33.333% * 1.0836% (0.81 0.10 0.02) = 1.084% kept HN VAL 84 - HN LEU 68 33.333% * 0.0351% (0.13 0.02 0.02) = 0.035% Peak 1645 (8.31, 7.60, 117.07 ppm): 9 chemical-shift based assignments, quality = 0.788, support = 1.04, residual support = 1.25: T HN GLN 56 - HN ASP- 75 11.111% * 95.8337% (0.79 10.00 1.07 1.30) = 95.834% kept HN LEU 28 - HN ASP- 75 11.111% * 3.5342% (0.89 1.00 0.35 0.02) = 3.534% kept HN VAL 39 - HN ASP- 75 11.111% * 0.2093% (0.93 1.00 0.02 0.02) = 0.209% HN MET 102 - HN ASP- 75 11.111% * 0.1381% (0.61 1.00 0.02 0.02) = 0.138% HN ASP- 112 - HN ASP- 75 11.111% * 0.0728% (0.32 1.00 0.02 0.02) = 0.073% HN GLU- 101 - HN ASP- 75 11.111% * 0.0728% (0.32 1.00 0.02 0.02) = 0.073% HN ASP- 83 - HN ASP- 75 11.111% * 0.0728% (0.32 1.00 0.02 0.02) = 0.073% HN GLU- 3 - HN ASP- 75 11.111% * 0.0374% (0.17 1.00 0.02 0.02) = 0.037% HN SER 103 - HN ASP- 75 11.111% * 0.0289% (0.13 1.00 0.02 0.02) = 0.029% Peak 1646 (5.40, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.841, support = 4.75, residual support = 14.5: HA TYR 5 - HN GLY 76 50.000% * 88.8210% (0.87 5.23 16.27) = 88.821% kept HA LYS+ 21 - HN GLY 76 50.000% * 11.1790% (0.60 0.96 0.14) = 11.179% kept Peak 1647 (4.99, 9.25, 110.90 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 3.59, residual support = 6.55: HA ASP- 6 - HN GLY 76 50.000% * 98.8690% (0.17 3.63 6.62) = 98.869% kept HA PHE 16 - HN GLY 76 50.000% * 1.1310% (0.36 0.02 0.02) = 1.131% kept Peak 1648 (8.12, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.821, support = 2.65, residual support = 1.53: HN GLU- 8 - HN GLY 76 14.286% * 76.3910% (0.87 3.34 2.00) = 76.391% kept HN LYS+ 119 - HN GLY 76 14.286% * 11.8064% (0.78 0.57 0.02) = 11.806% kept HN GLY 25 - HN GLY 76 14.286% * 6.2042% (0.70 0.34 0.02) = 6.204% kept HN THR 106 - HN GLY 76 14.286% * 3.2465% (0.46 0.27 0.02) = 3.246% kept HN LEU 71 - HN GLY 76 14.286% * 1.7964% (0.27 0.25 0.02) = 1.796% kept HN THR 2 - HN GLY 76 14.286% * 0.3671% (0.70 0.02 0.02) = 0.367% HN TYR 100 - HN GLY 76 14.286% * 0.1885% (0.36 0.02 0.02) = 0.188% Peak 1649 (8.12, 7.61, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.845, support = 3.12, residual support = 1.47: HN GLU- 8 - HN TYR 77 14.286% * 74.8959% (0.92 3.90 1.93) = 74.896% kept HN LYS+ 119 - HN TYR 77 14.286% * 14.3271% (0.65 1.06 0.18) = 14.327% kept HN THR 2 - HN TYR 77 14.286% * 6.3749% (0.52 0.58 0.02) = 6.375% kept HN GLY 25 - HN TYR 77 14.286% * 1.6706% (0.98 0.08 0.02) = 1.671% kept HN TYR 100 - HN TYR 77 14.286% * 1.3524% (0.69 0.09 0.02) = 1.352% kept HN THR 106 - HN TYR 77 14.286% * 1.3062% (0.28 0.23 0.02) = 1.306% kept HN ALA 116 - HN TYR 77 14.286% * 0.0729% (0.17 0.02 0.02) = 0.073% Peak 1650 (4.89, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.987, support = 3.05, residual support = 11.0: HA GLU- 60 - HN TYR 77 50.000% * 99.8533% (0.99 3.06 11.05) = 99.853% kept HA ASP- 83 - HN TYR 77 50.000% * 0.1467% (0.22 0.02 0.02) = 0.147% Peak 1651 (4.89, 8.80, 119.90 ppm): 3 chemical-shift based assignments, quality = 0.549, support = 3.73, residual support = 3.49: HA GLU- 60 - HN ARG+ 78 33.333% * 99.6025% (0.55 3.74 3.50) = 99.602% kept HA ASP- 83 - HN ARG+ 78 33.333% * 0.2859% (0.30 0.02 0.02) = 0.286% HA ASP- 54 - HN ARG+ 78 33.333% * 0.1117% (0.12 0.02 0.02) = 0.112% Peak 1652 (6.70, 8.80, 119.90 ppm): 2 chemical-shift based assignments, quality = 0.205, support = 2.4, residual support = 11.1: QD PHE 51 - HN ARG+ 78 50.000% * 66.7408% (0.15 3.23 13.29) = 66.741% kept QD TYR 5 - HN ARG+ 78 50.000% * 33.2592% (0.32 0.74 6.85) = 33.259% kept Peak 1653 (9.18, 8.80, 119.90 ppm): 1 chemical-shift based assignment, quality = 0.591, support = 4.94, residual support = 60.1: T HN ILE 79 - HN ARG+ 78 100.000% *100.0000% (0.59 10.00 4.94 60.14) = 100.000% kept Peak 1654 (8.82, 9.19, 127.38 ppm): 2 chemical-shift based assignments, quality = 0.681, support = 4.93, residual support = 60.1: T HN ARG+ 78 - HN ILE 79 50.000% * 99.9051% (0.68 10.00 4.94 60.14) = 99.905% kept HN THR 62 - HN ILE 79 50.000% * 0.0949% (0.65 1.00 0.02 0.02) = 0.095% Peak 1655 (8.11, 8.80, 119.90 ppm): 8 chemical-shift based assignments, quality = 0.555, support = 1.82, residual support = 1.81: HN GLU- 8 - HN ARG+ 78 12.500% * 48.7021% (0.57 2.78 3.17) = 48.702% kept HN LYS+ 119 - HN ARG+ 78 12.500% * 18.5464% (0.66 0.92 0.36) = 18.546% kept HN LEU 71 - HN ARG+ 78 12.500% * 14.6713% (0.37 1.28 1.06) = 14.671% kept HN THR 2 - HN ARG+ 78 12.500% * 12.6853% (0.65 0.64 0.34) = 12.685% kept HN GLY 25 - HN ARG+ 78 12.500% * 4.9369% (0.35 0.46 0.02) = 4.937% kept HN THR 106 - HN ARG+ 78 12.500% * 0.3235% (0.53 0.02 0.02) = 0.323% HN TYR 100 - HN ARG+ 78 12.500% * 0.0799% (0.13 0.02 0.02) = 0.080% HN ASP- 54 - HN ARG+ 78 12.500% * 0.0547% (0.09 0.02 0.02) = 0.055% Peak 1656 (7.30, 8.69, 131.78 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.18, residual support = 38.0: HE1 HIS 80 - HN ALA 81 25.000% * 81.9378% (0.68 4.79 46.30) = 81.938% kept HN THR 14 - HN ALA 81 25.000% * 17.8584% (0.49 1.44 0.22) = 17.858% kept QE PHE 91 - HN ALA 81 25.000% * 0.1311% (0.26 0.02 0.02) = 0.131% HN ASP- 63 - HN ALA 81 25.000% * 0.0727% (0.15 0.02 0.02) = 0.073% Peak 1657 (4.94, 8.62, 118.62 ppm): 3 chemical-shift based assignments, quality = 0.626, support = 3.62, residual support = 3.02: HA ILE 48 - HN VAL 82 33.333% * 61.3395% (0.57 4.48 4.22) = 61.340% kept HA GLU- 19 - HN VAL 82 33.333% * 38.5428% (0.71 2.27 1.12) = 38.543% kept HA ASP- 6 - HN VAL 82 33.333% * 0.1177% (0.25 0.02 0.02) = 0.118% Peak 1658 (6.70, 8.37, 123.75 ppm): 2 chemical-shift based assignments, quality = 0.403, support = 3.62, residual support = 24.1: QD TYR 5 - HN VAL 4 50.000% * 87.6105% (0.43 3.96 27.28) = 87.610% kept QD PHE 51 - HN VAL 4 50.000% * 12.3895% (0.20 1.22 1.39) = 12.390% kept Peak 1659 (8.34, 8.34, 123.76 ppm): 1 diagonal assignment: HN ASP- 83 - HN ASP- 83 (0.88) kept Peak 1660 (8.61, 8.34, 123.76 ppm): 5 chemical-shift based assignments, quality = 0.787, support = 3.06, residual support = 11.9: HN VAL 82 - HN ASP- 83 20.000% * 92.4735% (0.79 1.00 3.31 12.87) = 92.474% kept T HN LEU 61 - HN ASP- 83 20.000% * 6.2110% (0.88 10.00 0.02 0.02) = 6.211% kept HN MET 1 - HN ASP- 83 20.000% * 0.6225% (0.88 1.00 0.02 0.02) = 0.622% HN LEU 57 - HN ASP- 83 20.000% * 0.5199% (0.74 1.00 0.02 0.02) = 0.520% HN GLU- 19 - HN ASP- 83 20.000% * 0.1731% (0.25 1.00 0.02 0.02) = 0.173% Peak 1661 (8.20, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.669, support = 1.5, residual support = 2.38: T HN GLY 86 - HN VAL 84 11.111% * 83.4820% (0.67 10.00 1.56 2.75) = 83.482% kept HN GLY 87 - HN VAL 84 11.111% * 9.7616% (0.64 1.00 1.91 0.90) = 9.762% kept T HN GLY 64 - HN VAL 84 11.111% * 4.5376% (0.67 10.00 0.08 0.02) = 4.538% kept HN LEU 31 - HN VAL 84 11.111% * 1.9104% (0.71 1.00 0.34 0.02) = 1.910% kept HN ARG+ 115 - HN VAL 84 11.111% * 0.0965% (0.61 1.00 0.02 0.02) = 0.097% HN MET 96 - HN VAL 84 11.111% * 0.0630% (0.40 1.00 0.02 0.02) = 0.063% HN GLY 108 - HN VAL 84 11.111% * 0.0527% (0.33 1.00 0.02 0.02) = 0.053% HN LYS+ 99 - HN VAL 84 11.111% * 0.0527% (0.33 1.00 0.02 0.02) = 0.053% HN ASP- 93 - HN VAL 84 11.111% * 0.0434% (0.27 1.00 0.02 0.02) = 0.043% Peak 1662 (4.54, 8.65, 123.02 ppm): 9 chemical-shift based assignments, quality = 0.83, support = 3.55, residual support = 6.49: HA SER 45 - HN VAL 84 11.111% * 74.7074% (0.86 4.56 8.53) = 74.707% kept HA THR 41 - HN VAL 84 11.111% * 13.0659% (0.85 0.81 0.87) = 13.066% kept HA LYS+ 20 - HN VAL 84 11.111% * 4.6119% (0.85 0.29 0.02) = 4.612% kept HB THR 10 - HN VAL 84 11.111% * 3.8902% (0.50 0.41 0.02) = 3.890% kept HA PRO 23 - HN VAL 84 11.111% * 1.6214% (0.67 0.13 0.02) = 1.621% kept HB THR 11 - HN VAL 84 11.111% * 1.4415% (0.22 0.35 0.02) = 1.441% kept HA PHE 91 - HN VAL 84 11.111% * 0.3311% (0.87 0.02 0.02) = 0.331% HA TYR 100 - HN VAL 84 11.111% * 0.2790% (0.74 0.02 0.02) = 0.279% HA ASP- 93 - HN VAL 84 11.111% * 0.0515% (0.14 0.02 0.02) = 0.052% Peak 1663 (4.51, 8.65, 116.66 ppm): 11 chemical-shift based assignments, quality = 0.415, support = 1.59, residual support = 1.14: HA SER 45 - HN THR 85 9.091% * 64.7895% (0.34 2.27 1.65) = 64.790% kept HA PRO 23 - HN THR 85 9.091% * 23.3791% (0.57 0.48 0.32) = 23.379% kept HB THR 11 - HN THR 85 9.091% * 6.6012% (0.74 0.11 0.02) = 6.601% kept HA ASP- 93 - HN THR 85 9.091% * 1.1402% (0.67 0.02 0.02) = 1.140% kept HA MET 96 - HN THR 85 9.091% * 1.0180% (0.60 0.02 0.02) = 1.018% kept HA THR 14 - HN THR 85 9.091% * 0.7711% (0.46 0.02 0.02) = 0.771% HA LYS+ 20 - HN THR 85 9.091% * 0.6188% (0.37 0.02 0.02) = 0.619% HA PHE 91 - HN THR 85 9.091% * 0.5227% (0.31 0.02 0.02) = 0.523% HA ASP- 90 - HN THR 85 9.091% * 0.5227% (0.31 0.02 0.02) = 0.523% HA THR 62 - HN THR 85 9.091% * 0.3535% (0.21 0.02 0.02) = 0.353% HA THR 41 - HN THR 85 9.091% * 0.2831% (0.17 0.02 0.02) = 0.283% Peak 1664 (4.68, 7.62, 112.95 ppm): 7 chemical-shift based assignments, quality = 0.677, support = 2.14, residual support = 15.6: HA ASN 88 - HD21 ASN 88 14.286% * 48.3129% (0.54 3.26 31.79) = 48.313% kept HA SER 27 - HD21 ASN 88 14.286% * 33.5728% (0.87 1.38 0.66) = 33.573% kept HA MET 18 - HD21 ASN 88 14.286% * 13.5092% (0.84 0.58 0.14) = 13.509% kept HA SER 67 - HD21 ASN 88 14.286% * 3.2489% (0.20 0.60 0.02) = 3.249% kept HA ASP- 63 - HD21 ASN 88 14.286% * 1.1810% (0.43 0.10 0.02) = 1.181% kept HA LEU 61 - HD21 ASN 88 14.286% * 0.1089% (0.20 0.02 0.93) = 0.109% HA ASP- 52 - HD21 ASN 88 14.286% * 0.0662% (0.12 0.02 0.02) = 0.066% Peak 1665 (4.79, 7.62, 112.95 ppm): 1 chemical-shift based assignment, quality = 0.571, support = 1.82, residual support = 10.1: HA GLN 49 - HD21 ASN 88 100.000% *100.0000% (0.57 1.82 10.09) = 100.000% kept Peak 1666 (4.49, 7.62, 112.95 ppm): 8 chemical-shift based assignments, quality = 0.774, support = 1.06, residual support = 1.56: HA ALA 13 - HD21 ASN 88 12.500% * 53.8500% (0.87 1.46 2.52) = 53.850% kept HA THR 14 - HD21 ASN 88 12.500% * 21.6151% (0.57 0.89 0.66) = 21.615% kept HA THR 62 - HD21 ASN 88 12.500% * 13.9688% (0.84 0.39 0.02) = 13.969% kept HA ASP- 90 - HD21 ASN 88 12.500% * 9.2864% (0.74 0.30 0.64) = 9.286% kept HA ASP- 44 - HD21 ASN 88 12.500% * 0.5174% (0.61 0.02 0.02) = 0.517% HA MET 96 - HD21 ASN 88 12.500% * 0.3377% (0.40 0.02 0.02) = 0.338% HA ASP- 93 - HD21 ASN 88 12.500% * 0.2569% (0.30 0.02 0.02) = 0.257% HB THR 11 - HD21 ASN 88 12.500% * 0.1677% (0.20 0.02 0.02) = 0.168% Peak 1667 (4.49, 6.92, 112.94 ppm): 8 chemical-shift based assignments, quality = 0.759, support = 1.63, residual support = 1.48: HA ALA 13 - HD22 ASN 88 12.500% * 50.6002% (0.88 2.33 2.52) = 50.600% kept HA THR 14 - HD22 ASN 88 12.500% * 20.8596% (0.58 1.45 0.66) = 20.860% kept HA ASP- 90 - HD22 ASN 88 12.500% * 10.1014% (0.75 0.55 0.64) = 10.101% kept HA THR 62 - HD22 ASN 88 12.500% * 8.8799% (0.85 0.42 0.02) = 8.880% kept HA ASP- 44 - HD22 ASN 88 12.500% * 5.1517% (0.62 0.34 0.02) = 5.152% kept HB THR 11 - HD22 ASN 88 12.500% * 4.0573% (0.20 0.82 0.02) = 4.057% kept HA MET 96 - HD22 ASN 88 12.500% * 0.1988% (0.40 0.02 0.02) = 0.199% HA ASP- 93 - HD22 ASN 88 12.500% * 0.1512% (0.31 0.02 0.02) = 0.151% Peak 1668 (4.68, 6.92, 112.94 ppm): 7 chemical-shift based assignments, quality = 0.668, support = 2.18, residual support = 19.3: HA ASN 88 - HD22 ASN 88 14.286% * 60.0718% (0.55 3.20 31.79) = 60.072% kept HA SER 27 - HD22 ASN 88 14.286% * 23.5641% (0.89 0.77 0.66) = 23.564% kept HA MET 18 - HD22 ASN 88 14.286% * 14.6222% (0.85 0.50 0.14) = 14.622% kept HA ASP- 63 - HD22 ASN 88 14.286% * 1.3827% (0.44 0.09 0.02) = 1.383% kept HA SER 67 - HD22 ASN 88 14.286% * 0.1377% (0.20 0.02 0.02) = 0.138% HA LEU 61 - HD22 ASN 88 14.286% * 0.1377% (0.20 0.02 0.93) = 0.138% HA ASP- 52 - HD22 ASN 88 14.286% * 0.0837% (0.12 0.02 0.02) = 0.084% Peak 1669 (4.80, 6.92, 112.94 ppm): 1 chemical-shift based assignment, quality = 0.807, support = 4.23, residual support = 10.1: HA GLN 49 - HD22 ASN 88 100.000% *100.0000% (0.81 4.23 10.09) = 100.000% kept Peak 1670 (4.81, 8.34, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.933, support = 3.18, residual support = 9.95: HA GLN 49 - HN ASN 88 50.000% * 92.6044% (0.99 3.34 10.09) = 92.604% kept HA ASN 12 - HN ASN 88 50.000% * 7.3956% (0.22 1.20 8.25) = 7.396% kept Peak 1671 (6.91, 8.34, 118.89 ppm): 3 chemical-shift based assignments, quality = 0.762, support = 2.6, residual support = 23.1: HD22 ASN 88 - HN ASN 88 33.333% * 71.9599% (0.76 3.23 31.79) = 71.960% kept HN GLY 59 - HN ASN 88 33.333% * 25.4411% (0.83 1.04 0.87) = 25.441% kept QD TYR 22 - HN ASN 88 33.333% * 2.5991% (0.22 0.40 0.93) = 2.599% kept Peak 1672 (7.16, 8.34, 118.89 ppm): 2 chemical-shift based assignments, quality = 0.804, support = 0.02, residual support = 0.02: HH2 TRP 117 - HN ASN 88 50.000% * 64.7180% (0.96 0.02 0.02) = 64.718% kept QD PHE 91 - HN ASN 88 50.000% * 35.2820% (0.52 0.02 0.02) = 35.282% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1673 (8.27, 8.48, 121.48 ppm): 10 chemical-shift based assignments, quality = 0.151, support = 2.46, residual support = 5.89: T HN ASP- 90 - HN GLU- 89 10.000% * 96.6235% (0.15 10.00 2.54 6.09) = 96.623% kept T HN ASP- 70 - HN GLU- 89 10.000% * 1.4804% (0.23 10.00 0.02 0.02) = 1.480% kept HN ASP- 90 - HN ASP- 15 10.000% * 0.9072% (0.05 1.00 0.52 2.36) = 0.907% T HN ASP- 70 - HN ASP- 15 10.000% * 0.5306% (0.08 10.00 0.02 0.02) = 0.531% HN ASP- 55 - HN GLU- 89 10.000% * 0.1647% (0.26 1.00 0.02 0.02) = 0.165% HN SER 103 - HN GLU- 89 10.000% * 0.1394% (0.22 1.00 0.02 0.02) = 0.139% HN ASP- 55 - HN ASP- 15 10.000% * 0.0590% (0.09 1.00 0.02 0.02) = 0.059% HN SER 103 - HN ASP- 15 10.000% * 0.0500% (0.08 1.00 0.02 0.02) = 0.050% HN ASP- 52 - HN GLU- 89 10.000% * 0.0333% (0.05 1.00 0.02 0.02) = 0.033% HN ASP- 52 - HN ASP- 15 10.000% * 0.0119% (0.02 1.00 0.02 0.02) = 0.012% Peak 1674 (8.14, 8.14, 121.54 ppm): 2 diagonal assignments: HN TYR 100 - HN TYR 100 (0.37) kept HN TYR 107 - HN TYR 107 (0.27) kept Peak 1675 (4.54, 8.14, 121.54 ppm): 14 chemical-shift based assignments, quality = 0.419, support = 3.27, residual support = 38.4: O HA TYR 100 - HN TYR 100 7.143% * 98.9447% (0.42 10.0 3.31 38.84) = 98.945% kept HA TYR 100 - HN TYR 107 7.143% * 0.1020% (0.44 1.0 0.02 0.02) = 0.102% HA THR 41 - HN TYR 107 7.143% * 0.1009% (0.43 1.0 0.02 0.02) = 0.101% HA THR 41 - HN TYR 100 7.143% * 0.0979% (0.42 1.0 0.02 0.02) = 0.098% HB THR 10 - HN TYR 107 7.143% * 0.0859% (0.37 1.0 0.02 0.02) = 0.086% HA PHE 91 - HN TYR 107 7.143% * 0.0859% (0.37 1.0 0.02 0.02) = 0.086% HB THR 10 - HN TYR 100 7.143% * 0.0834% (0.36 1.0 0.02 0.02) = 0.083% HA PHE 91 - HN TYR 100 7.143% * 0.0834% (0.36 1.0 0.02 0.11) = 0.083% HA SER 45 - HN TYR 107 7.143% * 0.0824% (0.35 1.0 0.02 0.02) = 0.082% HA SER 45 - HN TYR 100 7.143% * 0.0799% (0.34 1.0 0.02 0.02) = 0.080% HA LYS+ 20 - HN TYR 107 7.143% * 0.0786% (0.34 1.0 0.02 0.02) = 0.079% HA LYS+ 20 - HN TYR 100 7.143% * 0.0763% (0.33 1.0 0.02 1.34) = 0.076% HA PRO 23 - HN TYR 107 7.143% * 0.0501% (0.21 1.0 0.02 0.02) = 0.050% HA PRO 23 - HN TYR 100 7.143% * 0.0486% (0.21 1.0 0.02 0.02) = 0.049% Peak 1676 (4.78, 8.14, 121.54 ppm): 2 chemical-shift based assignments, quality = 0.0673, support = 0.146, residual support = 0.02: HA GLN 49 - HN TYR 107 50.000% * 67.6374% (0.07 0.17 0.02) = 67.637% kept HA GLN 49 - HN TYR 100 50.000% * 32.3626% (0.07 0.09 0.02) = 32.363% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1677 (7.04, 8.14, 121.54 ppm): 4 chemical-shift based assignments, quality = 0.236, support = 3.91, residual support = 37.2: QD TYR 100 - HN TYR 100 25.000% * 95.8288% (0.24 4.07 38.84) = 95.829% kept HD22 ASN 29 - HN TYR 107 25.000% * 2.0900% (0.12 0.18 0.02) = 2.090% kept HD22 ASN 29 - HN TYR 100 25.000% * 1.5961% (0.12 0.14 0.02) = 1.596% kept QD TYR 100 - HN TYR 107 25.000% * 0.4851% (0.25 0.02 0.02) = 0.485% Peak 1678 (8.10, 8.35, 121.42 ppm): 7 chemical-shift based assignments, quality = 0.346, support = 2.34, residual support = 7.17: T HN THR 106 - HN ASP- 105 14.286% * 77.0626% (0.36 10.00 2.83 9.20) = 77.063% kept T HN THR 2 - HN ASP- 105 14.286% * 21.7056% (0.28 10.00 0.73 0.38) = 21.706% kept HN LEU 71 - HN ASP- 105 14.286% * 1.0852% (0.38 1.00 0.27 0.02) = 1.085% kept HN LYS+ 119 - HN ASP- 105 14.286% * 0.0494% (0.23 1.00 0.02 0.02) = 0.049% HN ASP- 54 - HN ASP- 105 14.286% * 0.0494% (0.23 1.00 0.02 0.02) = 0.049% HN GLU- 8 - HN ASP- 105 14.286% * 0.0251% (0.12 1.00 0.02 0.02) = 0.025% HN ASP- 30 - HN ASP- 105 14.286% * 0.0227% (0.11 1.00 0.02 0.02) = 0.023% Peak 1679 (7.30, 8.18, 110.29 ppm): 4 chemical-shift based assignments, quality = 0.455, support = 0.413, residual support = 0.288: HN THR 14 - HN GLY 108 25.000% * 91.1085% (0.45 0.45 0.31) = 91.109% kept HE1 HIS 80 - HN GLY 108 25.000% * 5.5733% (0.63 0.02 0.02) = 5.573% kept QE PHE 91 - HN GLY 108 25.000% * 2.1340% (0.24 0.02 0.02) = 2.134% kept HN ASP- 63 - HN GLY 108 25.000% * 1.1842% (0.13 0.02 0.02) = 1.184% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1680 (7.10, 8.18, 110.29 ppm): 1 chemical-shift based assignment, quality = 0.42, support = 3.77, residual support = 13.1: QD TYR 107 - HN GLY 108 100.000% *100.0000% (0.42 3.77 13.14) = 100.000% kept Peak 1681 (8.40, 8.40, 122.50 ppm): 2 diagonal assignments: HN ARG+ 110 - HN ARG+ 110 (0.97) kept HN LEU 50 - HN LEU 50 (0.12) kept Peak 1682 (7.99, 8.40, 122.50 ppm): 8 chemical-shift based assignments, quality = 0.624, support = 1.16, residual support = 2.08: T HN LYS+ 109 - HN ARG+ 110 12.500% * 68.9220% (0.67 10.00 1.43 2.74) = 68.922% kept T HN ALA 24 - HN LEU 50 12.500% * 15.1803% (0.23 10.00 0.92 1.24) = 15.180% kept T HN ALA 24 - HN ARG+ 110 12.500% * 14.2517% (0.88 10.00 0.23 0.02) = 14.252% kept HD21 ASN 12 - HN ARG+ 110 12.500% * 0.7602% (0.33 1.00 0.32 0.02) = 0.760% HD21 ASN 12 - HN LEU 50 12.500% * 0.4571% (0.09 1.00 0.73 0.11) = 0.457% T HN LYS+ 109 - HN LEU 50 12.500% * 0.2518% (0.18 10.00 0.02 0.02) = 0.252% HN ALA 65 - HN ARG+ 110 12.500% * 0.1403% (0.98 1.00 0.02 0.02) = 0.140% HN ALA 65 - HN LEU 50 12.500% * 0.0366% (0.26 1.00 0.02 0.02) = 0.037% Peak 1683 (7.31, 8.40, 122.50 ppm): 6 chemical-shift based assignments, quality = 0.617, support = 0.721, residual support = 0.491: HN THR 14 - HN ARG+ 110 16.667% * 69.0917% (0.82 0.72 0.31) = 69.092% kept HN THR 14 - HN LEU 50 16.667% * 18.8933% (0.21 0.75 0.24) = 18.893% kept HE1 HIS 80 - HN LEU 50 16.667% * 10.2534% (0.11 0.83 2.24) = 10.253% kept HE1 HIS 80 - HN ARG+ 110 16.667% * 0.9508% (0.40 0.02 0.02) = 0.951% HN THR 41 - HN ARG+ 110 16.667% * 0.6430% (0.27 0.02 0.02) = 0.643% HN THR 41 - HN LEU 50 16.667% * 0.1677% (0.07 0.02 0.02) = 0.168% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1684 (8.11, 8.11, 123.66 ppm): 1 diagonal assignment: HN LYS+ 119 - HN LYS+ 119 (0.96) kept Peak 1685 (8.20, 8.20, 123.95 ppm): 2 diagonal assignments: HN ARG+ 115 - HN ARG+ 115 (0.44) kept HN LEU 31 - HN LEU 31 (0.39) kept Peak 1686 (8.07, 8.07, 121.86 ppm): 2 diagonal assignments: HN VAL 114 - HN VAL 114 (0.33) kept HN ASP- 30 - HN ASP- 30 (0.20) kept Peak 1687 (4.77, 8.07, 121.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1688 (4.38, 8.07, 121.86 ppm): 14 chemical-shift based assignments, quality = 0.227, support = 1.63, residual support = 4.3: HA ASP- 70 - HN ASP- 30 7.143% * 53.7716% (0.18 2.69 7.83) = 53.772% kept HA LYS+ 58 - HN ASP- 30 7.143% * 16.0749% (0.19 0.78 0.53) = 16.075% kept HA VAL 4 - HN VAL 114 7.143% * 5.9711% (0.33 0.17 0.02) = 5.971% kept HA ARG+ 110 - HN VAL 114 7.143% * 5.2747% (0.53 0.09 0.02) = 5.275% kept HA ASP- 70 - HN VAL 114 7.143% * 4.7017% (0.48 0.09 0.02) = 4.702% kept HA LYS+ 58 - HN VAL 114 7.143% * 4.5349% (0.50 0.08 0.02) = 4.535% kept HA1 GLY 59 - HN ASP- 30 7.143% * 4.1893% (0.07 0.55 0.02) = 4.189% kept HA VAL 4 - HN ASP- 30 7.143% * 2.3043% (0.12 0.17 0.02) = 2.304% kept HB2 SER 67 - HN ASP- 30 7.143% * 1.4593% (0.05 0.29 0.02) = 1.459% kept HA GLN 56 - HN VAL 114 7.143% * 0.4434% (0.20 0.02 0.02) = 0.443% HA ARG+ 110 - HN ASP- 30 7.143% * 0.4415% (0.20 0.02 0.02) = 0.442% HA1 GLY 59 - HN VAL 114 7.143% * 0.4030% (0.18 0.02 0.02) = 0.403% HB2 SER 67 - HN VAL 114 7.143% * 0.2630% (0.12 0.02 0.02) = 0.263% HA GLN 56 - HN ASP- 30 7.143% * 0.1672% (0.08 0.02 0.02) = 0.167% Peak 1689 (1.81, 9.47, 119.43 ppm): 8 chemical-shift based assignments, quality = 0.644, support = 2.07, residual support = 6.3: HB3 MET 46 - HN THR 10 12.500% * 44.3067% (0.90 1.83 1.76) = 44.307% kept QG2 THR 10 - HN THR 10 12.500% * 23.6083% (0.19 4.57 22.93) = 23.608% kept HB2 LEU 35 - HN THR 10 12.500% * 11.8362% (0.75 0.59 0.02) = 11.836% kept HG LEU 35 - HN THR 10 12.500% * 11.6640% (0.75 0.58 0.02) = 11.664% kept HB3 LYS+ 58 - HN THR 10 12.500% * 4.8831% (0.31 0.59 0.86) = 4.883% kept HB2 LEU 50 - HN THR 10 12.500% * 3.3762% (0.24 0.51 1.85) = 3.376% kept HG2 LYS+ 32 - HN THR 10 12.500% * 0.1794% (0.33 0.02 0.76) = 0.179% QB GLU- 3 - HN THR 10 12.500% * 0.1462% (0.27 0.02 0.10) = 0.146% Peak 1690 (2.59, 9.47, 119.43 ppm): 8 chemical-shift based assignments, quality = 0.919, support = 3.24, residual support = 15.3: HB3 HIS 80 - HN THR 10 12.500% * 90.5407% (0.97 3.54 16.44) = 90.541% kept QG MET 18 - HN THR 10 12.500% * 6.9968% (0.51 0.52 6.22) = 6.997% kept HB3 ASP- 93 - HN THR 10 12.500% * 0.5111% (0.97 0.02 0.02) = 0.511% HB3 TYR 5 - HN THR 10 12.500% * 0.4846% (0.92 0.02 2.92) = 0.485% HB3 ASP- 75 - HN THR 10 12.500% * 0.4729% (0.90 0.02 0.02) = 0.473% HB3 ASP- 6 - HN THR 10 12.500% * 0.3519% (0.67 0.02 0.81) = 0.352% QE LYS+ 99 - HN THR 10 12.500% * 0.3314% (0.63 0.02 0.02) = 0.331% QB ASN 29 - HN THR 10 12.500% * 0.3107% (0.59 0.02 0.90) = 0.311% Peak 1691 (1.34, 9.13, 124.51 ppm): 22 chemical-shift based assignments, quality = 0.751, support = 2.05, residual support = 11.9: QG2 THR 10 - HN ILE 9 4.545% * 34.9599% (0.91 2.24 22.69) = 34.960% kept HB2 LYS+ 20 - HN ILE 9 4.545% * 33.5808% (0.99 1.97 5.80) = 33.581% kept HB3 LEU 7 - HN ILE 9 4.545% * 12.2635% (0.56 1.27 0.45) = 12.263% kept HG3 ARG+ 47 - HN ILE 48 4.545% * 6.3120% (0.06 5.81 25.92) = 6.312% kept HG2 LYS+ 20 - HN ILE 9 4.545% * 5.9577% (0.41 0.85 5.80) = 5.958% kept QG2 THR 10 - HN ILE 48 4.545% * 1.5192% (0.07 1.23 0.68) = 1.519% kept HB2 LYS+ 20 - HN ILE 48 4.545% * 1.3449% (0.08 0.99 0.28) = 1.345% kept HG3 LYS+ 58 - HN ILE 48 4.545% * 0.7672% (0.04 1.16 1.57) = 0.767% HB3 LEU 35 - HN ILE 48 4.545% * 0.7591% (0.07 0.67 0.14) = 0.759% HB3 LEU 28 - HN ILE 48 4.545% * 0.4533% (0.08 0.34 0.02) = 0.453% HB3 LEU 28 - HN ILE 9 4.545% * 0.3415% (0.99 0.02 0.02) = 0.341% HG2 LYS+ 20 - HN ILE 48 4.545% * 0.3301% (0.03 0.59 0.28) = 0.330% QG LYS+ 120 - HN ILE 9 4.545% * 0.2859% (0.83 0.02 0.02) = 0.286% HB3 LEU 35 - HN ILE 9 4.545% * 0.2859% (0.83 0.02 0.02) = 0.286% HG3 ARG+ 47 - HN ILE 9 4.545% * 0.2741% (0.80 0.02 1.17) = 0.274% QG LYS+ 109 - HN ILE 9 4.545% * 0.2741% (0.80 0.02 0.02) = 0.274% HG3 LYS+ 58 - HN ILE 9 4.545% * 0.1666% (0.48 0.02 0.02) = 0.167% HG LEU 28 - HN ILE 9 4.545% * 0.0599% (0.17 0.02 0.02) = 0.060% QG LYS+ 120 - HN ILE 48 4.545% * 0.0227% (0.07 0.02 0.02) = 0.023% QG LYS+ 109 - HN ILE 48 4.545% * 0.0217% (0.06 0.02 0.02) = 0.022% HB3 LEU 7 - HN ILE 48 4.545% * 0.0154% (0.04 0.02 0.02) = 0.015% HG LEU 28 - HN ILE 48 4.545% * 0.0047% (0.01 0.02 0.02) = 0.005% Peak 1692 (1.13, 8.92, 125.25 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 2.34, residual support = 7.98: HB3 LYS+ 20 - HN LEU 7 11.111% * 52.0274% (0.93 2.62 10.22) = 52.027% kept HG3 LYS+ 20 - HN LEU 7 11.111% * 25.0182% (0.40 2.95 10.22) = 25.018% kept QG2 THR 10 - HN LEU 7 11.111% * 11.4117% (0.33 1.63 0.61) = 11.412% kept HG3 ARG+ 78 - HN LEU 7 11.111% * 6.2620% (0.93 0.32 0.67) = 6.262% kept HG3 LYS+ 32 - HN LEU 7 11.111% * 3.2637% (0.15 1.03 0.02) = 3.264% kept QG2 THR 11 - HN LEU 7 11.111% * 0.7966% (0.30 0.13 0.02) = 0.797% QG2 THR 2 - HN LEU 7 11.111% * 0.4119% (0.97 0.02 0.02) = 0.412% QG2 THR 14 - HN LEU 7 11.111% * 0.4110% (0.97 0.02 0.02) = 0.411% HB3 LEU 68 - HN LEU 7 11.111% * 0.3975% (0.93 0.02 0.02) = 0.398% Peak 1693 (1.50, 9.24, 123.98 ppm): 9 chemical-shift based assignments, quality = 0.639, support = 1.56, residual support = 4.4: QG2 THR 10 - HN ASP- 6 11.111% * 29.9275% (0.84 1.59 0.81) = 29.927% kept QD LYS+ 21 - HN ASP- 6 11.111% * 28.1848% (0.54 2.33 10.62) = 28.185% kept HB2 LYS+ 21 - HN ASP- 6 11.111% * 10.8118% (0.22 2.18 10.62) = 10.812% kept HG12 ILE 9 - HN ASP- 6 11.111% * 10.1135% (0.88 0.52 0.02) = 10.114% kept HB3 LYS+ 58 - HN ASP- 6 11.111% * 8.1158% (0.32 1.14 0.18) = 8.116% kept QD LYS+ 32 - HN ASP- 6 11.111% * 6.7842% (0.75 0.41 0.02) = 6.784% kept HB3 ARG+ 47 - HN ASP- 6 11.111% * 4.6269% (0.78 0.27 0.02) = 4.627% kept QG LYS+ 33 - HN ASP- 6 11.111% * 1.3124% (0.68 0.09 0.02) = 1.312% kept QD LYS+ 118 - HN ASP- 6 11.111% * 0.1230% (0.28 0.02 0.02) = 0.123% Peak 1694 (1.89, 8.37, 123.75 ppm): 10 chemical-shift based assignments, quality = 0.665, support = 0.559, residual support = 0.336: HB3 LYS+ 33 - HN VAL 4 10.000% * 37.7677% (0.68 0.85 0.80) = 37.768% kept QB GLU- 101 - HN VAL 4 10.000% * 24.0703% (0.84 0.44 0.02) = 24.070% kept QB GLU- 89 - HN VAL 4 10.000% * 20.8605% (0.74 0.43 0.12) = 20.861% kept HB2 LYS+ 69 - HN VAL 4 10.000% * 7.0515% (0.27 0.39 0.02) = 7.052% kept HB2 LYS+ 66 - HN VAL 4 10.000% * 6.5610% (0.47 0.21 0.02) = 6.561% kept HB3 GLN 56 - HN VAL 4 10.000% * 1.2914% (0.20 0.10 0.02) = 1.291% kept HB VAL 39 - HN VAL 4 10.000% * 0.8895% (0.68 0.02 0.02) = 0.889% QB GLU- 98 - HN VAL 4 10.000% * 0.7059% (0.54 0.02 0.02) = 0.706% QB GLU- 94 - HN VAL 4 10.000% * 0.4785% (0.36 0.02 0.02) = 0.478% QB GLU- 60 - HN VAL 4 10.000% * 0.3236% (0.25 0.02 0.02) = 0.324% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1695 (2.20, 8.37, 123.75 ppm): 13 chemical-shift based assignments, quality = 0.687, support = 2.31, residual support = 6.56: HG2 GLU- 3 - HN VAL 4 7.692% * 34.8664% (0.74 3.27 9.66) = 34.866% kept HG3 GLU- 3 - HN VAL 4 7.692% * 31.4680% (0.74 2.95 9.66) = 31.468% kept HG2 PRO 23 - HN VAL 4 7.692% * 8.5587% (0.50 1.18 1.16) = 8.559% kept HB2 LEU 68 - HN VAL 4 7.692% * 8.2612% (0.57 1.00 0.02) = 8.261% kept HG3 GLU- 36 - HN VAL 4 7.692% * 4.8863% (0.84 0.40 0.59) = 4.886% kept QG GLU- 89 - HN VAL 4 7.692% * 3.8267% (0.68 0.39 0.12) = 3.827% kept HB2 MET 26 - HN VAL 4 7.692% * 2.4878% (0.68 0.25 0.22) = 2.488% kept QG GLU- 101 - HN VAL 4 7.692% * 2.0291% (0.47 0.30 0.02) = 2.029% kept HG2 GLN 49 - HN VAL 4 7.692% * 1.8189% (0.30 0.42 0.78) = 1.819% kept QG GLU- 98 - HN VAL 4 7.692% * 1.3970% (0.40 0.24 0.02) = 1.397% kept HG LEU 68 - HN VAL 4 7.692% * 0.1952% (0.68 0.02 0.02) = 0.195% HG3 GLU- 19 - HN VAL 4 7.692% * 0.1652% (0.57 0.02 0.02) = 0.165% HB2 GLU- 36 - HN VAL 4 7.692% * 0.0394% (0.14 0.02 0.59) = 0.039% Peak 1696 (4.17, 8.35, 109.39 ppm): 9 chemical-shift based assignments, quality = 0.863, support = 0.286, residual support = 2.8: HB THR 14 - HN THR 11 11.111% * 65.2140% (0.89 0.40 4.28) = 65.214% kept HA LYS+ 118 - HN THR 11 11.111% * 17.8891% (0.86 0.11 0.02) = 17.889% kept HA GLU- 89 - HN THR 11 11.111% * 3.4189% (0.94 0.02 0.02) = 3.419% kept HA LEU 37 - HN THR 11 11.111% * 3.4189% (0.94 0.02 0.02) = 3.419% kept HA GLU- 98 - HN THR 11 11.111% * 2.8941% (0.80 0.02 0.02) = 2.894% kept HA VAL 84 - HN THR 11 11.111% * 2.6245% (0.72 0.02 0.02) = 2.624% kept HA THR 85 - HN THR 11 11.111% * 2.1921% (0.60 0.02 0.02) = 2.192% kept HA1 GLY 76 - HN THR 11 11.111% * 1.2328% (0.34 0.02 0.02) = 1.233% kept HA THR 2 - HN THR 11 11.111% * 1.1155% (0.31 0.02 0.02) = 1.116% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1697 (1.86, 8.50, 116.80 ppm): 13 chemical-shift based assignments, quality = 0.726, support = 1.59, residual support = 4.82: HB VAL 82 - HN ASN 12 7.692% * 29.9541% (0.77 2.43 12.60) = 29.954% kept HB2 LYS+ 58 - HN ASN 12 7.692% * 25.5507% (0.88 1.81 2.25) = 25.551% kept QB GLU- 60 - HN ASN 12 7.692% * 15.8403% (0.74 1.33 2.03) = 15.840% kept QB LYS+ 32 - HN ASN 12 7.692% * 10.3163% (0.77 0.84 0.11) = 10.316% kept HB VAL 39 - HN ASN 12 7.692% * 4.0055% (0.30 0.83 1.64) = 4.005% kept HB2 LEU 50 - HN ASN 12 7.692% * 3.3668% (0.27 0.77 0.11) = 3.367% kept HB2 LYS+ 69 - HN ASN 12 7.692% * 3.0265% (0.71 0.27 0.02) = 3.027% kept HG3 PRO 17 - HN ASN 12 7.692% * 2.3814% (0.80 0.19 0.02) = 2.381% kept HG2 LYS+ 32 - HN ASN 12 7.692% * 1.9321% (0.20 0.61 0.11) = 1.932% kept HB3 LYS+ 58 - HN ASN 12 7.692% * 1.7711% (0.13 0.89 2.25) = 1.771% kept QB GLU- 89 - HN ASN 12 7.692% * 1.6670% (0.25 0.42 1.50) = 1.667% kept QB GLU- 98 - HN ASN 12 7.692% * 0.1384% (0.43 0.02 0.02) = 0.138% QB GLU- 101 - HN ASN 12 7.692% * 0.0498% (0.16 0.02 0.02) = 0.050% Peak 1698 (2.18, 8.50, 116.80 ppm): 12 chemical-shift based assignments, quality = 0.833, support = 1.24, residual support = 3.94: HB2 MET 26 - HN ASN 12 8.333% * 23.5441% (0.84 2.03 8.13) = 23.544% kept HG LEU 68 - HN ASN 12 8.333% * 15.7861% (0.84 1.36 4.76) = 15.786% kept QG GLU- 89 - HN ASN 12 8.333% * 15.1726% (0.84 1.31 1.50) = 15.173% kept HB2 LEU 68 - HN ASN 12 8.333% * 15.1104% (0.88 1.24 4.76) = 15.110% kept HG3 GLU- 19 - HN ASN 12 8.333% * 7.5155% (0.88 0.62 0.54) = 7.516% kept HG3 GLU- 3 - HN ASN 12 8.333% * 6.2890% (0.80 0.57 1.31) = 6.289% kept HG2 GLU- 3 - HN ASN 12 8.333% * 6.2890% (0.80 0.57 1.31) = 6.289% kept QG GLU- 101 - HN ASN 12 8.333% * 5.2030% (0.89 0.43 0.02) = 5.203% kept HB2 GLU- 36 - HN ASN 12 8.333% * 4.6477% (0.61 0.55 2.58) = 4.648% kept QG GLU- 98 - HN ASN 12 8.333% * 0.2404% (0.87 0.02 0.02) = 0.240% HB ILE 48 - HN ASN 12 8.333% * 0.1100% (0.40 0.02 1.86) = 0.110% HG3 GLU- 36 - HN ASN 12 8.333% * 0.0921% (0.33 0.02 2.58) = 0.092% Peak 1699 (2.43, 8.50, 116.80 ppm): 2 chemical-shift based assignments, quality = 0.682, support = 2.16, residual support = 9.67: HG3 MET 26 - HN ASN 12 50.000% * 53.6621% (0.74 2.11 8.13) = 53.662% kept HB3 ASP- 83 - HN ASN 12 50.000% * 46.3379% (0.61 2.21 11.46) = 46.338% kept Peak 1700 (2.44, 7.96, 114.55 ppm): 3 chemical-shift based assignments, quality = 0.456, support = 3.18, residual support = 9.8: HB3 ASP- 83 - HD21 ASN 12 33.333% * 59.1414% (0.57 3.12 11.46) = 59.141% kept HG3 MET 26 - HD21 ASN 12 33.333% * 37.0283% (0.31 3.51 8.13) = 37.028% kept HB3 ASP- 90 - HD21 ASN 12 33.333% * 3.8303% (0.12 0.96 0.26) = 3.830% kept Peak 1701 (2.18, 7.96, 114.55 ppm): 12 chemical-shift based assignments, quality = 0.527, support = 2.36, residual support = 3.78: HB2 MET 26 - HD21 ASN 12 8.333% * 18.4210% (0.57 3.28 8.13) = 18.421% kept HB2 LEU 68 - HD21 ASN 12 8.333% * 15.4626% (0.59 2.63 4.76) = 15.463% kept HG LEU 68 - HD21 ASN 12 8.333% * 14.8002% (0.57 2.64 4.76) = 14.800% kept QG GLU- 89 - HD21 ASN 12 8.333% * 12.6205% (0.57 2.25 1.50) = 12.620% kept HB2 GLU- 36 - HD21 ASN 12 8.333% * 11.5633% (0.41 2.84 2.58) = 11.563% kept HG2 GLU- 3 - HD21 ASN 12 8.333% * 7.0514% (0.54 1.32 1.31) = 7.051% kept HG3 GLU- 3 - HD21 ASN 12 8.333% * 6.9681% (0.54 1.31 1.31) = 6.968% kept HG3 GLU- 36 - HD21 ASN 12 8.333% * 4.8316% (0.22 2.17 2.58) = 4.832% kept QG GLU- 101 - HD21 ASN 12 8.333% * 4.3837% (0.60 0.74 0.02) = 4.384% kept HB ILE 48 - HD21 ASN 12 8.333% * 1.9982% (0.27 0.75 1.86) = 1.998% kept HG3 GLU- 19 - HD21 ASN 12 8.333% * 1.7829% (0.59 0.30 0.54) = 1.783% kept QG GLU- 98 - HD21 ASN 12 8.333% * 0.1163% (0.59 0.02 0.02) = 0.116% Peak 1702 (1.86, 7.96, 114.55 ppm): 13 chemical-shift based assignments, quality = 0.482, support = 1.72, residual support = 4.05: HB2 LYS+ 58 - HD21 ASN 12 7.692% * 28.5942% (0.59 2.37 2.25) = 28.594% kept HB VAL 82 - HD21 ASN 12 7.692% * 22.9928% (0.52 2.18 12.60) = 22.993% kept QB GLU- 60 - HD21 ASN 12 7.692% * 17.7920% (0.50 1.75 2.03) = 17.792% kept QB LYS+ 32 - HD21 ASN 12 7.692% * 6.5925% (0.52 0.62 0.11) = 6.592% kept HB2 LYS+ 69 - HD21 ASN 12 7.692% * 4.8689% (0.48 0.50 0.02) = 4.869% kept HB2 LEU 50 - HD21 ASN 12 7.692% * 4.6979% (0.18 1.25 0.11) = 4.698% kept QB GLU- 89 - HD21 ASN 12 7.692% * 4.3514% (0.17 1.29 1.50) = 4.351% kept HG3 PRO 17 - HD21 ASN 12 7.692% * 4.3131% (0.54 0.40 0.02) = 4.313% kept HB3 LYS+ 58 - HD21 ASN 12 7.692% * 1.7043% (0.08 1.00 2.25) = 1.704% kept HB VAL 39 - HD21 ASN 12 7.692% * 1.5259% (0.20 0.37 1.64) = 1.526% kept QB GLU- 101 - HD21 ASN 12 7.692% * 1.2911% (0.10 0.61 0.02) = 1.291% kept HG2 LYS+ 32 - HD21 ASN 12 7.692% * 1.1573% (0.13 0.43 0.11) = 1.157% kept QB GLU- 98 - HD21 ASN 12 7.692% * 0.1184% (0.29 0.02 0.02) = 0.118% Peak 1703 (1.43, 7.96, 114.55 ppm): 9 chemical-shift based assignments, quality = 0.554, support = 2.17, residual support = 6.8: QB ALA 13 - HD21 ASN 12 11.111% * 30.6117% (0.60 3.32 19.08) = 30.612% kept QG2 THR 10 - HD21 ASN 12 11.111% * 19.7348% (0.60 2.14 1.47) = 19.735% kept HG2 LYS+ 58 - HD21 ASN 12 11.111% * 17.5583% (0.59 1.92 2.25) = 17.558% kept HG2 LYS+ 66 - HD21 ASN 12 11.111% * 11.7719% (0.57 1.35 1.12) = 11.772% kept HG3 LYS+ 66 - HD21 ASN 12 11.111% * 11.4553% (0.55 1.34 1.12) = 11.455% kept HG13 ILE 9 - HD21 ASN 12 11.111% * 5.0830% (0.27 1.23 0.11) = 5.083% kept HG2 ARG+ 78 - HD21 ASN 12 11.111% * 2.8563% (0.20 0.91 0.28) = 2.856% kept QB ALA 65 - HD21 ASN 12 11.111% * 0.9000% (0.34 0.17 0.02) = 0.900% HB2 ARG+ 74 - HD21 ASN 12 11.111% * 0.0285% (0.09 0.02 0.02) = 0.029% Peak 1704 (0.84, 7.96, 114.55 ppm): 11 chemical-shift based assignments, quality = 0.477, support = 1.11, residual support = 1.84: QD1 LEU 68 - HD21 ASN 12 9.091% * 25.3020% (0.46 1.90 4.76) = 25.302% kept QD2 LEU 37 - HD21 ASN 12 9.091% * 17.9385% (0.41 1.50 2.21) = 17.939% kept QG2 VAL 84 - HD21 ASN 12 9.091% * 13.0749% (0.55 0.81 0.14) = 13.075% kept QG2 VAL 39 - HD21 ASN 12 9.091% * 11.7379% (0.60 0.67 1.64) = 11.738% kept QG1 VAL 84 - HD21 ASN 12 9.091% * 8.7407% (0.59 0.50 0.14) = 8.741% kept QD1 LEU 50 - HD21 ASN 12 9.091% * 7.5273% (0.22 1.15 0.11) = 7.527% kept QD1 ILE 9 - HD21 ASN 12 9.091% * 6.0856% (0.58 0.36 0.11) = 6.086% kept HG LEU 71 - HD21 ASN 12 9.091% * 4.7414% (0.46 0.36 0.02) = 4.741% kept QG2 ILE 9 - HD21 ASN 12 9.091% * 3.0259% (0.60 0.17 0.11) = 3.026% kept QD1 LEU 7 - HD21 ASN 12 9.091% * 1.5125% (0.12 0.44 0.02) = 1.513% kept QG2 ILE 79 - HD21 ASN 12 9.091% * 0.3133% (0.54 0.02 0.11) = 0.313% Peak 1705 (1.43, 7.34, 114.66 ppm): 9 chemical-shift based assignments, quality = 0.483, support = 1.77, residual support = 6.5: QB ALA 13 - HD22 ASN 12 11.111% * 29.0388% (0.52 2.69 19.08) = 29.039% kept HG2 LYS+ 58 - HD22 ASN 12 11.111% * 17.3681% (0.51 1.62 2.25) = 17.368% kept QG2 THR 10 - HD22 ASN 12 11.111% * 16.1936% (0.52 1.50 1.47) = 16.194% kept HG2 LYS+ 66 - HD22 ASN 12 11.111% * 14.3334% (0.49 1.40 1.12) = 14.333% kept HG3 LYS+ 66 - HD22 ASN 12 11.111% * 13.9622% (0.48 1.40 1.12) = 13.962% kept QB ALA 65 - HD22 ASN 12 11.111% * 4.5308% (0.29 0.74 0.02) = 4.531% kept HG2 ARG+ 78 - HD22 ASN 12 11.111% * 2.9542% (0.18 0.80 0.28) = 2.954% kept HG13 ILE 9 - HD22 ASN 12 11.111% * 1.5857% (0.23 0.33 0.11) = 1.586% kept HB2 ARG+ 74 - HD22 ASN 12 11.111% * 0.0333% (0.08 0.02 0.02) = 0.033% Peak 1706 (1.85, 7.34, 114.66 ppm): 14 chemical-shift based assignments, quality = 0.375, support = 1.37, residual support = 4.28: HB2 LYS+ 58 - HD22 ASN 12 7.143% * 27.3548% (0.42 2.04 2.25) = 27.355% kept HB VAL 82 - HD22 ASN 12 7.143% * 26.0801% (0.52 1.56 12.60) = 26.080% kept HB2 LEU 50 - HD22 ASN 12 7.143% * 9.2040% (0.31 0.91 0.11) = 9.204% kept QB GLU- 60 - HD22 ASN 12 7.143% * 8.7566% (0.27 0.99 2.03) = 8.757% kept QB LYS+ 32 - HD22 ASN 12 7.143% * 8.7471% (0.52 0.52 0.11) = 8.747% kept HB2 LYS+ 69 - HD22 ASN 12 7.143% * 3.9357% (0.25 0.48 0.02) = 3.936% kept HB VAL 39 - HD22 ASN 12 7.143% * 3.5163% (0.07 1.55 1.64) = 3.516% kept QG2 THR 10 - HD22 ASN 12 7.143% * 3.4341% (0.07 1.50 1.47) = 3.434% kept HB2 LEU 35 - HD22 ASN 12 7.143% * 2.6130% (0.08 1.01 0.37) = 2.613% kept HB3 LYS+ 58 - HD22 ASN 12 7.143% * 2.4329% (0.08 0.89 2.25) = 2.433% kept HG LEU 35 - HD22 ASN 12 7.143% * 2.2836% (0.08 0.88 0.37) = 2.284% kept HG3 PRO 17 - HD22 ASN 12 7.143% * 1.4040% (0.52 0.08 0.02) = 1.404% kept HG2 LYS+ 32 - HD22 ASN 12 7.143% * 0.1631% (0.25 0.02 0.11) = 0.163% QB GLU- 98 - HD22 ASN 12 7.143% * 0.0746% (0.12 0.02 0.02) = 0.075% Peak 1707 (2.18, 7.34, 114.66 ppm): 12 chemical-shift based assignments, quality = 0.463, support = 2.06, residual support = 3.84: HB2 MET 26 - HD22 ASN 12 8.333% * 20.0956% (0.49 3.06 8.13) = 20.096% kept HB2 LEU 68 - HD22 ASN 12 8.333% * 15.7468% (0.51 2.29 4.76) = 15.747% kept HG LEU 68 - HD22 ASN 12 8.333% * 14.2432% (0.49 2.17 4.76) = 14.243% kept QG GLU- 89 - HD22 ASN 12 8.333% * 11.9102% (0.49 1.81 1.50) = 11.910% kept HB2 GLU- 36 - HD22 ASN 12 8.333% * 9.6987% (0.36 2.03 2.58) = 9.699% kept HG2 GLU- 3 - HD22 ASN 12 8.333% * 8.2447% (0.46 1.32 1.31) = 8.245% kept HG3 GLU- 3 - HD22 ASN 12 8.333% * 8.1473% (0.46 1.31 1.31) = 8.147% kept QG GLU- 101 - HD22 ASN 12 8.333% * 5.4228% (0.52 0.78 0.02) = 5.423% kept HG3 GLU- 36 - HD22 ASN 12 8.333% * 5.0960% (0.19 1.96 2.58) = 5.096% kept HG3 GLU- 19 - HD22 ASN 12 8.333% * 1.1964% (0.51 0.17 0.54) = 1.196% kept QG GLU- 98 - HD22 ASN 12 8.333% * 0.1361% (0.51 0.02 0.02) = 0.136% HB ILE 48 - HD22 ASN 12 8.333% * 0.0622% (0.23 0.02 1.86) = 0.062% Peak 1708 (4.51, 7.96, 114.55 ppm): 11 chemical-shift based assignments, quality = 0.463, support = 2.65, residual support = 16.2: HB THR 11 - HD21 ASN 12 9.091% * 57.2320% (0.57 3.50 20.45) = 57.232% kept HA ALA 13 - HD21 ASN 12 9.091% * 14.9022% (0.17 3.10 19.08) = 14.902% kept HA THR 14 - HD21 ASN 12 9.091% * 11.3823% (0.54 0.73 13.38) = 11.382% kept HA ASP- 90 - HD21 ASN 12 9.091% * 9.0150% (0.43 0.72 0.26) = 9.015% kept HA PRO 23 - HD21 ASN 12 9.091% * 4.6781% (0.27 0.60 0.83) = 4.678% kept HA PHE 91 - HD21 ASN 12 9.091% * 1.7625% (0.10 0.58 1.03) = 1.763% kept HA ASP- 93 - HD21 ASN 12 9.091% * 0.3447% (0.60 0.02 0.02) = 0.345% HA MET 96 - HD21 ASN 12 9.091% * 0.3424% (0.59 0.02 0.02) = 0.342% HA THR 62 - HD21 ASN 12 9.091% * 0.1956% (0.34 0.02 0.02) = 0.196% HA LYS+ 20 - HD21 ASN 12 9.091% * 0.0769% (0.13 0.02 2.22) = 0.077% HA SER 45 - HD21 ASN 12 9.091% * 0.0684% (0.12 0.02 0.02) = 0.068% Peak 1709 (4.30, 7.96, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.507, support = 2.3, residual support = 7.63: HA VAL 82 - HD21 ASN 12 14.286% * 43.9171% (0.58 2.38 12.60) = 43.917% kept HB2 SER 27 - HD21 ASN 12 14.286% * 43.3314% (0.50 2.72 4.67) = 43.331% kept HA LYS+ 109 - HD21 ASN 12 14.286% * 8.1050% (0.34 0.75 0.85) = 8.105% kept HA THR 111 - HD21 ASN 12 14.286% * 3.1980% (0.22 0.45 0.02) = 3.198% kept HA ASP- 75 - HD21 ASN 12 14.286% * 1.0008% (0.22 0.14 0.02) = 1.001% kept HA ASP- 55 - HD21 ASN 12 14.286% * 0.2315% (0.36 0.02 0.02) = 0.232% HA SER 95 - HD21 ASN 12 14.286% * 0.2161% (0.34 0.02 0.02) = 0.216% Peak 1710 (3.92, 7.96, 114.55 ppm): 6 chemical-shift based assignments, quality = 0.413, support = 1.55, residual support = 2.16: HB3 SER 27 - HD21 ASN 12 16.667% * 31.0379% (0.34 2.47 4.67) = 31.038% kept HD3 PRO 23 - HD21 ASN 12 16.667% * 22.3413% (0.58 1.04 0.83) = 22.341% kept HA GLU- 36 - HD21 ASN 12 16.667% * 18.1707% (0.25 1.99 2.58) = 18.171% kept HA2 GLY 76 - HD21 ASN 12 16.667% * 13.2831% (0.57 0.63 0.38) = 13.283% kept QA GLY 87 - HD21 ASN 12 16.667% * 8.1250% (0.22 0.98 0.02) = 8.125% kept QA GLY 86 - HD21 ASN 12 16.667% * 7.0419% (0.58 0.33 0.02) = 7.042% kept Peak 1711 (4.81, 8.42, 122.01 ppm): 2 chemical-shift based assignments, quality = 0.466, support = 3.44, residual support = 16.4: O HA ASN 12 - HN ALA 13 50.000% * 85.4389% (0.40 10.0 3.76 19.08) = 85.439% kept HA GLN 49 - HN ALA 13 50.000% * 14.5611% (0.87 1.0 1.56 0.70) = 14.561% kept Peak 1712 (4.50, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 2.99, residual support = 11.0: O HA ALA 13 - HN ALA 13 11.111% * 70.1023% (0.55 10.0 3.27 10.34) = 70.102% kept HA THR 14 - HN ALA 13 11.111% * 16.2903% (0.97 1.0 2.64 20.88) = 16.290% kept HB THR 11 - HN ALA 13 11.111% * 10.4200% (0.66 1.0 2.45 3.12) = 10.420% kept HA ASP- 90 - HN ALA 13 11.111% * 2.8102% (0.93 1.0 0.47 0.02) = 2.810% kept HA MET 96 - HN ALA 13 11.111% * 0.1143% (0.89 1.0 0.02 0.02) = 0.114% HA THR 62 - HN ALA 13 11.111% * 0.1074% (0.84 1.0 0.02 0.02) = 0.107% HA ASP- 93 - HN ALA 13 11.111% * 0.1034% (0.81 1.0 0.02 0.02) = 0.103% HA ASP- 44 - HN ALA 13 11.111% * 0.0276% (0.22 1.0 0.02 0.02) = 0.028% HA PRO 23 - HN ALA 13 11.111% * 0.0245% (0.19 1.0 0.02 0.02) = 0.025% Peak 1714 (0.87, 8.42, 122.01 ppm): 10 chemical-shift based assignments, quality = 0.585, support = 0.711, residual support = 0.33: QD1 LEU 68 - HN ALA 13 10.000% * 33.6506% (0.66 0.94 0.61) = 33.651% kept QD2 LEU 37 - HN ALA 13 10.000% * 20.1927% (0.74 0.51 0.02) = 20.193% kept QG2 VAL 39 - HN ALA 13 10.000% * 16.0206% (0.27 1.11 0.54) = 16.021% kept QG2 VAL 38 - HN ALA 13 10.000% * 12.3391% (0.30 0.77 0.25) = 12.339% kept QD1 LEU 7 - HN ALA 13 10.000% * 6.2906% (0.95 0.12 0.02) = 6.291% kept QD1 LEU 50 - HN ALA 13 10.000% * 4.0720% (0.95 0.08 0.02) = 4.072% kept QG1 VAL 114 - HN ALA 13 10.000% * 3.6424% (0.59 0.12 0.02) = 3.642% kept QG1 VAL 84 - HN ALA 13 10.000% * 1.8153% (0.33 0.10 0.02) = 1.815% kept QD1 ILE 9 - HN ALA 13 10.000% * 1.6559% (0.40 0.08 0.02) = 1.656% kept QG2 ILE 9 - HN ALA 13 10.000% * 0.3208% (0.30 0.02 0.02) = 0.321% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1715 (0.69, 8.42, 122.01 ppm): 6 chemical-shift based assignments, quality = 0.713, support = 0.844, residual support = 0.279: QG1 VAL 82 - HN ALA 13 16.667% * 53.2674% (0.92 0.96 0.38) = 53.267% kept QD1 ILE 79 - HN ALA 13 16.667% * 29.7336% (0.51 0.97 0.25) = 29.734% kept QG1 VAL 4 - HN ALA 13 16.667% * 8.3640% (0.43 0.32 0.02) = 8.364% kept QG2 VAL 4 - HN ALA 13 16.667% * 7.3569% (0.51 0.24 0.02) = 7.357% kept QG2 VAL 73 - HN ALA 13 16.667% * 0.6625% (0.55 0.02 0.02) = 0.662% QD1 LEU 57 - HN ALA 13 16.667% * 0.6156% (0.51 0.02 0.02) = 0.616% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1716 (3.09, 7.32, 110.15 ppm): 4 chemical-shift based assignments, quality = 0.73, support = 3.58, residual support = 12.5: HB2 ASN 12 - HN THR 14 25.000% * 93.6494% (0.75 3.80 13.38) = 93.649% kept HD2 ARG+ 47 - HN THR 14 25.000% * 5.7870% (0.54 0.32 0.02) = 5.787% kept HB2 PHE 91 - HN THR 14 25.000% * 0.3815% (0.58 0.02 0.02) = 0.382% HE2 LYS+ 34 - HN THR 14 25.000% * 0.1820% (0.28 0.02 0.02) = 0.182% Peak 1717 (2.81, 7.32, 110.15 ppm): 1 chemical-shift based assignment, quality = 0.862, support = 3.8, residual support = 13.4: HB3 ASN 12 - HN THR 14 100.000% *100.0000% (0.86 3.80 13.38) = 100.000% kept Peak 1718 (3.88, 8.42, 122.01 ppm): 9 chemical-shift based assignments, quality = 0.798, support = 0.605, residual support = 0.378: HA VAL 39 - HN ALA 13 11.111% * 31.4456% (0.81 0.81 0.54) = 31.446% kept HA LEU 68 - HN ALA 13 11.111% * 25.3228% (0.97 0.54 0.61) = 25.323% kept HA VAL 38 - HN ALA 13 11.111% * 19.6224% (0.51 0.80 0.25) = 19.622% kept HB3 SER 67 - HN ALA 13 11.111% * 14.9433% (0.96 0.32 0.02) = 14.943% kept HB3 SER 45 - HN ALA 13 11.111% * 5.7771% (0.97 0.12 0.02) = 5.777% kept HA1 GLY 108 - HN ALA 13 11.111% * 0.8993% (0.93 0.02 0.02) = 0.899% QB SER 95 - HN ALA 13 11.111% * 0.7121% (0.74 0.02 0.02) = 0.712% HB THR 41 - HN ALA 13 11.111% * 0.7121% (0.74 0.02 0.02) = 0.712% HA LYS+ 33 - HN ALA 13 11.111% * 0.5652% (0.59 0.02 0.02) = 0.565% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1719 (3.86, 7.63, 118.84 ppm): 10 chemical-shift based assignments, quality = 0.311, support = 4.74, residual support = 97.7: HD2 PRO 17 - HN PHE 16 10.000% * 80.4582% (0.30 5.82 121.33) = 80.458% kept HA VAL 39 - HN PHE 16 10.000% * 7.9015% (0.43 0.40 1.50) = 7.901% kept QB SER 95 - HN PHE 16 10.000% * 4.2822% (0.45 0.20 0.02) = 4.282% kept HB3 SER 45 - HN PHE 16 10.000% * 4.0332% (0.24 0.36 0.02) = 4.033% kept HB THR 41 - HN PHE 16 10.000% * 1.6278% (0.45 0.08 0.02) = 1.628% kept HA1 GLY 64 - HN PHE 16 10.000% * 0.6452% (0.17 0.08 0.02) = 0.645% HA1 GLY 108 - HN PHE 16 10.000% * 0.3133% (0.34 0.02 0.02) = 0.313% HB3 SER 67 - HN PHE 16 10.000% * 0.2766% (0.30 0.02 0.14) = 0.277% QB SER 103 - HN PHE 16 10.000% * 0.2400% (0.26 0.02 0.02) = 0.240% HA LEU 68 - HN PHE 16 10.000% * 0.2220% (0.24 0.02 0.13) = 0.222% Peak 1720 (3.57, 7.63, 118.84 ppm): 3 chemical-shift based assignments, quality = 0.266, support = 3.76, residual support = 68.5: HD3 PRO 17 - HN PHE 16 33.333% * 56.3462% (0.11 5.97 121.33) = 56.346% kept HA2 GLY 25 - HN PHE 16 33.333% * 40.7027% (0.49 0.96 0.32) = 40.703% kept HA ALA 24 - HN PHE 16 33.333% * 2.9511% (0.14 0.25 0.02) = 2.951% kept Peak 1721 (5.00, 8.44, 121.67 ppm): 2 chemical-shift based assignments, quality = 0.193, support = 2.07, residual support = 13.6: HA PHE 16 - HN ASP- 15 50.000% * 73.4050% (0.20 2.47 17.86) = 73.405% kept HA PHE 16 - HN ALA 13 50.000% * 26.5950% (0.18 0.95 1.81) = 26.595% kept Peak 1722 (2.84, 8.59, 124.22 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.539, residual support = 0.539: HB3 ASN 12 - HN GLU- 19 100.000% *100.0000% (0.41 0.54 0.54) = 100.000% kept Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1723 (1.34, 8.59, 124.22 ppm): 11 chemical-shift based assignments, quality = 0.774, support = 4.01, residual support = 49.2: HG2 LYS+ 20 - HN GLU- 19 9.091% * 36.8310% (0.73 5.06 66.17) = 36.831% kept HB2 LYS+ 20 - HN GLU- 19 9.091% * 36.8042% (0.84 4.40 66.17) = 36.804% kept QG2 THR 10 - HN GLU- 19 9.091% * 20.5917% (0.90 2.29 0.65) = 20.592% kept HB3 LYS+ 21 - HN GLU- 19 9.091% * 3.1953% (0.20 1.61 11.30) = 3.195% kept HG3 ARG+ 47 - HN GLU- 19 9.091% * 1.6967% (0.49 0.35 0.02) = 1.697% kept HB3 LEU 35 - HN GLU- 19 9.091% * 0.1999% (1.00 0.02 0.47) = 0.200% QG LYS+ 120 - HN GLU- 19 9.091% * 0.1999% (1.00 0.02 0.02) = 0.200% HB3 LEU 28 - HN GLU- 19 9.091% * 0.1674% (0.84 0.02 0.02) = 0.167% HG3 LYS+ 58 - HN GLU- 19 9.091% * 0.1605% (0.80 0.02 0.02) = 0.160% QG LYS+ 109 - HN GLU- 19 9.091% * 0.0975% (0.49 0.02 0.02) = 0.098% HB3 LEU 7 - HN GLU- 19 9.091% * 0.0557% (0.28 0.02 0.02) = 0.056% Peak 1724 (1.94, 8.59, 124.22 ppm): 7 chemical-shift based assignments, quality = 0.785, support = 6.57, residual support = 88.2: O HB3 GLU- 19 - HN GLU- 19 14.286% * 96.7352% (0.80 10.0 6.75 91.06) = 96.735% kept HB3 GLN 56 - HN GLU- 19 14.286% * 2.9883% (0.34 1.0 1.45 2.38) = 2.988% kept HB2 LEU 71 - HN GLU- 19 14.286% * 0.1197% (0.99 1.0 0.02 0.02) = 0.120% HB2 MET 46 - HN GLU- 19 14.286% * 0.0684% (0.57 1.0 0.02 0.12) = 0.068% HG3 PRO 23 - HN GLU- 19 14.286% * 0.0336% (0.28 1.0 0.02 0.02) = 0.034% HB3 GLU- 36 - HN GLU- 19 14.286% * 0.0336% (0.28 1.0 0.02 0.02) = 0.034% QB GLU- 94 - HN GLU- 19 14.286% * 0.0212% (0.18 1.0 0.02 0.02) = 0.021% Peak 1725 (2.01, 8.59, 124.22 ppm): 14 chemical-shift based assignments, quality = 0.604, support = 5.65, residual support = 65.4: O HB2 GLU- 19 - HN GLU- 19 7.143% * 65.1730% (0.57 10.0 6.75 91.06) = 65.173% kept QB MET 18 - HN GLU- 19 7.143% * 18.0927% (0.61 1.0 5.18 33.29) = 18.093% kept HB ILE 9 - HN GLU- 19 7.143% * 11.7042% (0.84 1.0 2.43 0.13) = 11.704% kept HB ILE 79 - HN GLU- 19 7.143% * 2.6868% (0.76 1.0 0.61 0.02) = 2.687% kept HB3 MET 26 - HN GLU- 19 7.143% * 1.6362% (0.45 1.0 0.63 0.02) = 1.636% kept HG3 GLU- 60 - HN GLU- 19 7.143% * 0.1141% (0.99 1.0 0.02 0.02) = 0.114% HG3 MET 46 - HN GLU- 19 7.143% * 0.1128% (0.98 1.0 0.02 0.12) = 0.113% HB3 LYS+ 34 - HN GLU- 19 7.143% * 0.1089% (0.95 1.0 0.02 0.02) = 0.109% QB LYS+ 99 - HN GLU- 19 7.143% * 0.0880% (0.76 1.0 0.02 0.02) = 0.088% QG MET 102 - HN GLU- 19 7.143% * 0.0836% (0.73 1.0 0.02 0.02) = 0.084% HB VAL 114 - HN GLU- 19 7.143% * 0.0791% (0.69 1.0 0.02 0.02) = 0.079% HB VAL 97 - HN GLU- 19 7.143% * 0.0516% (0.45 1.0 0.02 0.02) = 0.052% QG MET 96 - HN GLU- 19 7.143% * 0.0432% (0.38 1.0 0.02 0.02) = 0.043% HG3 GLN 49 - HN GLU- 19 7.143% * 0.0256% (0.22 1.0 0.02 0.22) = 0.026% Peak 1726 (1.67, 8.73, 125.08 ppm): 9 chemical-shift based assignments, quality = 0.672, support = 1.89, residual support = 5.02: QG2 THR 10 - HN LYS+ 20 11.111% * 33.4582% (0.52 3.16 3.58) = 33.458% kept HB3 LYS+ 58 - HN LYS+ 20 11.111% * 23.2065% (0.96 1.19 0.50) = 23.206% kept HG LEU 7 - HN LYS+ 20 11.111% * 18.5464% (0.70 1.30 10.22) = 18.546% kept HB2 LEU 7 - HN LYS+ 20 11.111% * 17.6901% (0.51 1.71 10.22) = 17.690% kept QB LYS+ 118 - HN LYS+ 20 11.111% * 3.8075% (0.78 0.24 0.02) = 3.807% kept QD LYS+ 99 - HN LYS+ 20 11.111% * 2.7267% (0.87 0.15 0.02) = 2.727% kept QD LYS+ 119 - HN LYS+ 20 11.111% * 0.4181% (0.27 0.08 0.02) = 0.418% QD LYS+ 120 - HN LYS+ 20 11.111% * 0.0777% (0.19 0.02 0.02) = 0.078% QD LYS+ 92 - HN LYS+ 20 11.111% * 0.0688% (0.17 0.02 0.02) = 0.069% Peak 1727 (2.58, 8.73, 125.08 ppm): 7 chemical-shift based assignments, quality = 0.82, support = 2.88, residual support = 3.69: QG MET 18 - HN LYS+ 20 14.286% * 52.3000% (0.97 2.98 4.64) = 52.300% kept HB3 TYR 5 - HN LYS+ 20 14.286% * 40.7561% (0.74 3.03 2.99) = 40.756% kept HB3 ASP- 6 - HN LYS+ 20 14.286% * 4.7343% (0.15 1.74 0.99) = 4.734% kept HB3 ASP- 44 - HN LYS+ 20 14.286% * 1.6911% (0.30 0.31 0.02) = 1.691% kept HB3 ASP- 93 - HN LYS+ 20 14.286% * 0.2134% (0.59 0.02 0.79) = 0.213% HB3 HIS 80 - HN LYS+ 20 14.286% * 0.1851% (0.51 0.02 0.17) = 0.185% HB3 ASP- 75 - HN LYS+ 20 14.286% * 0.1200% (0.33 0.02 0.02) = 0.120% Peak 1728 (2.88, 8.73, 125.08 ppm): 4 chemical-shift based assignments, quality = 0.821, support = 1.85, residual support = 2.4: HB2 ASP- 83 - HN LYS+ 20 25.000% * 49.7666% (0.81 2.21 3.58) = 49.767% kept HB3 TYR 100 - HN LYS+ 20 25.000% * 41.4995% (0.95 1.57 1.34) = 41.500% kept HE3 LYS+ 33 - HN LYS+ 20 25.000% * 8.5995% (0.27 1.15 0.68) = 8.600% kept HB2 ASP- 54 - HN LYS+ 20 25.000% * 0.1343% (0.24 0.02 0.02) = 0.134% Peak 1729 (2.79, 8.73, 125.08 ppm): 4 chemical-shift based assignments, quality = 0.571, support = 1.67, residual support = 1.25: HB2 ASP- 6 - HN LYS+ 20 25.000% * 75.4590% (0.70 1.62 0.99) = 75.459% kept HB3 ASN 12 - HN LYS+ 20 25.000% * 22.4891% (0.17 2.00 2.22) = 22.489% kept HG2 GLU- 36 - HN LYS+ 20 25.000% * 1.1699% (0.13 0.13 0.02) = 1.170% kept QB ASN 88 - HN LYS+ 20 25.000% * 0.8821% (0.67 0.02 0.02) = 0.882% Peak 1730 (0.87, 7.55, 120.06 ppm): 10 chemical-shift based assignments, quality = 0.642, support = 2.26, residual support = 5.7: QD1 LEU 7 - HN LYS+ 21 10.000% * 33.1770% (0.74 2.90 16.25) = 33.177% kept QD1 LEU 50 - HN LYS+ 21 10.000% * 31.2757% (0.74 2.73 0.66) = 31.276% kept QD1 LEU 68 - HN LYS+ 21 10.000% * 13.1541% (0.52 1.64 0.41) = 13.154% kept QD2 LEU 37 - HN LYS+ 21 10.000% * 11.8765% (0.58 1.33 0.19) = 11.877% kept QD1 ILE 9 - HN LYS+ 21 10.000% * 4.4209% (0.31 0.92 0.31) = 4.421% kept QG2 ILE 9 - HN LYS+ 21 10.000% * 3.1365% (0.23 0.87 0.31) = 3.137% kept QG1 VAL 114 - HN LYS+ 21 10.000% * 1.9771% (0.46 0.28 0.02) = 1.977% kept QG1 VAL 84 - HN LYS+ 21 10.000% * 0.5914% (0.26 0.15 0.02) = 0.591% QG2 VAL 38 - HN LYS+ 21 10.000% * 0.3258% (0.23 0.09 0.02) = 0.326% QG2 VAL 39 - HN LYS+ 21 10.000% * 0.0650% (0.21 0.02 0.02) = 0.065% Peak 1731 (0.64, 7.55, 120.06 ppm): 3 chemical-shift based assignments, quality = 0.533, support = 3.93, residual support = 14.1: QD1 ILE 48 - HN LYS+ 21 33.333% * 54.9976% (0.60 4.68 22.74) = 54.998% kept QD1 LEU 31 - HN LYS+ 21 33.333% * 32.7233% (0.49 3.45 4.23) = 32.723% kept QB ALA 24 - HN LYS+ 21 33.333% * 12.2791% (0.34 1.87 1.36) = 12.279% kept Peak 1732 (1.84, 9.35, 118.89 ppm): 11 chemical-shift based assignments, quality = 0.733, support = 1.7, residual support = 1.48: HG2 LYS+ 32 - HN ASN 29 9.091% * 28.6409% (0.99 1.76 2.53) = 28.641% kept HG LEU 35 - HN ASN 29 9.091% * 21.7166% (0.68 1.93 0.78) = 21.717% kept HB2 LEU 35 - HN ASN 29 9.091% * 21.6835% (0.68 1.92 0.78) = 21.684% kept QB LYS+ 32 - HN ASN 29 9.091% * 14.4987% (0.56 1.56 2.53) = 14.499% kept HB2 LEU 50 - HN ASN 29 9.091% * 6.2053% (0.99 0.38 0.02) = 6.205% kept QG2 THR 10 - HN ASN 29 9.091% * 5.2826% (0.16 2.03 0.90) = 5.283% kept HB3 LYS+ 58 - HN ASN 29 9.091% * 1.3814% (0.22 0.39 0.02) = 1.381% kept HB VAL 82 - HN ASN 29 9.091% * 0.1857% (0.56 0.02 0.02) = 0.186% HG3 PRO 17 - HN ASN 29 9.091% * 0.1726% (0.52 0.02 0.02) = 0.173% HB3 MET 46 - HN ASN 29 9.091% * 0.1597% (0.48 0.02 0.02) = 0.160% HB2 LYS+ 58 - HN ASN 29 9.091% * 0.0730% (0.22 0.02 0.02) = 0.073% Peak 1733 (2.94, 8.31, 122.50 ppm): 11 chemical-shift based assignments, quality = 0.526, support = 1.03, residual support = 0.432: HG2 MET 26 - HN LEU 28 9.091% * 30.4014% (0.52 1.80 0.46) = 30.401% kept HE2 LYS+ 33 - HN LEU 28 9.091% * 20.1078% (0.67 0.91 0.02) = 20.108% kept HB2 PHE 51 - HN LEU 28 9.091% * 11.4247% (0.64 0.55 0.02) = 11.425% kept HD3 LYS+ 33 - HN LEU 28 9.091% * 9.4185% (0.67 0.43 0.02) = 9.418% kept HE3 LYS+ 58 - HN LEU 28 9.091% * 7.8882% (0.67 0.36 0.02) = 7.888% kept HB3 PHE 16 - HN LEU 28 9.091% * 6.2150% (0.25 0.75 0.02) = 6.215% kept HB2 ASP- 30 - HN LEU 28 9.091% * 6.1390% (0.19 1.00 0.53) = 6.139% kept HB2 ASP- 63 - HN LEU 28 9.091% * 5.9708% (0.19 0.97 4.03) = 5.971% kept HB2 ASP- 55 - HN LEU 28 9.091% * 1.2213% (0.44 0.09 0.68) = 1.221% kept HB2 ASP- 70 - HN LEU 28 9.091% * 0.8057% (0.19 0.13 0.02) = 0.806% HB3 TYR 107 - HN LEU 28 9.091% * 0.4076% (0.62 0.02 0.02) = 0.408% Peak 1734 (0.85, 8.96, 121.13 ppm): 11 chemical-shift based assignments, quality = 0.586, support = 1.75, residual support = 0.332: QG2 VAL 39 - HN SER 27 9.091% * 26.8648% (0.60 2.95 0.49) = 26.865% kept QG2 ILE 9 - HN SER 27 9.091% * 15.7365% (0.62 1.67 0.41) = 15.736% kept QD1 ILE 9 - HN SER 27 9.091% * 13.5454% (0.66 1.34 0.41) = 13.545% kept QG1 VAL 84 - HN SER 27 9.091% * 13.4604% (0.63 1.39 0.15) = 13.460% kept QD1 LEU 68 - HN SER 27 9.091% * 11.4938% (0.67 1.12 0.02) = 11.494% kept QD1 LEU 50 - HN SER 27 9.091% * 8.0450% (0.47 1.12 0.65) = 8.045% kept HG LEU 71 - HN SER 27 9.091% * 5.6924% (0.31 1.21 0.02) = 5.692% kept QG2 VAL 84 - HN SER 27 9.091% * 4.7419% (0.44 0.70 0.15) = 4.742% kept QD2 LEU 37 - HN SER 27 9.091% * 0.1985% (0.65 0.02 0.02) = 0.198% QG2 ILE 79 - HN SER 27 9.091% * 0.1273% (0.42 0.02 0.02) = 0.127% QD1 LEU 7 - HN SER 27 9.091% * 0.0941% (0.31 0.02 0.02) = 0.094% Peak 1735 (0.63, 8.96, 121.13 ppm): 3 chemical-shift based assignments, quality = 0.554, support = 2.13, residual support = 1.45: QB ALA 24 - HN SER 27 33.333% * 75.5880% (0.68 2.22 1.59) = 75.588% kept QD1 LEU 35 - HN SER 27 33.333% * 18.7152% (0.17 2.18 1.07) = 18.715% kept QD1 ILE 48 - HN SER 27 33.333% * 5.6968% (0.14 0.84 0.78) = 5.697% kept Peak 1736 (1.12, 7.42, 122.90 ppm): 9 chemical-shift based assignments, quality = 0.492, support = 1.37, residual support = 3.8: HB3 LEU 68 - HN MET 26 11.111% * 38.8792% (0.49 2.26 9.33) = 38.879% kept HB3 LYS+ 20 - HN MET 26 11.111% * 24.3910% (0.65 1.07 0.02) = 24.391% kept QG2 THR 10 - HN MET 26 11.111% * 9.1000% (0.22 1.20 0.02) = 9.100% kept HG3 LYS+ 32 - HN MET 26 11.111% * 7.2866% (0.25 0.82 2.18) = 7.287% kept HG3 LYS+ 20 - HN MET 26 11.111% * 6.7979% (0.49 0.39 0.02) = 6.798% kept QG2 THR 2 - HN MET 26 11.111% * 6.3154% (0.59 0.31 0.02) = 6.315% kept HG3 ARG+ 78 - HN MET 26 11.111% * 5.6998% (0.49 0.33 0.02) = 5.700% kept QG2 THR 11 - HN MET 26 11.111% * 1.1338% (0.41 0.08 0.02) = 1.134% kept QG2 THR 14 - HN MET 26 11.111% * 0.3962% (0.57 0.02 0.02) = 0.396% Peak 1737 (1.54, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.756, support = 2.09, residual support = 4.16: HD3 LYS+ 20 - HN GLY 25 11.111% * 47.8849% (0.85 3.26 5.76) = 47.885% kept HB3 LYS+ 69 - HN GLY 25 11.111% * 17.3362% (0.77 1.30 6.00) = 17.336% kept HG LEU 61 - HN GLY 25 11.111% * 14.6932% (0.85 1.00 0.29) = 14.693% kept QD LYS+ 21 - HN GLY 25 11.111% * 8.3830% (0.45 1.08 0.02) = 8.383% kept QD LYS+ 69 - HN GLY 25 11.111% * 5.1150% (0.32 0.94 6.00) = 5.115% kept QD LYS+ 32 - HN GLY 25 11.111% * 2.2228% (0.26 0.50 0.25) = 2.223% kept HB3 LYS+ 58 - HN GLY 25 11.111% * 2.0556% (0.50 0.24 0.02) = 2.056% kept QG2 THR 10 - HN GLY 25 11.111% * 1.2026% (0.82 0.09 0.02) = 1.203% kept QD LYS+ 118 - HN GLY 25 11.111% * 1.1066% (0.74 0.09 0.02) = 1.107% kept Peak 1738 (1.12, 8.13, 131.91 ppm): 9 chemical-shift based assignments, quality = 0.736, support = 3.33, residual support = 5.16: HB3 LEU 68 - HN GLY 25 11.111% * 29.7303% (0.67 4.49 7.08) = 29.730% kept HB3 LYS+ 20 - HN GLY 25 11.111% * 27.7025% (0.89 3.15 5.76) = 27.702% kept HG3 LYS+ 20 - HN GLY 25 11.111% * 24.5681% (0.67 3.71 5.76) = 24.568% kept QG2 THR 2 - HN GLY 25 11.111% * 12.4547% (0.80 1.57 0.27) = 12.455% kept QG2 THR 14 - HN GLY 25 11.111% * 2.3256% (0.77 0.31 0.02) = 2.326% kept HG3 LYS+ 32 - HN GLY 25 11.111% * 1.7200% (0.35 0.50 0.25) = 1.720% kept QG2 THR 11 - HN GLY 25 11.111% * 0.6409% (0.56 0.12 0.02) = 0.641% HG3 ARG+ 78 - HN GLY 25 11.111% * 0.6078% (0.67 0.09 0.02) = 0.608% QG2 THR 10 - HN GLY 25 11.111% * 0.2500% (0.30 0.09 0.02) = 0.250% Peak 1739 (1.34, 8.13, 131.91 ppm): 11 chemical-shift based assignments, quality = 0.725, support = 1.83, residual support = 4.34: HB2 LYS+ 20 - HN GLY 25 9.091% * 50.3978% (0.92 2.20 5.76) = 50.398% kept HG2 LYS+ 20 - HN GLY 25 9.091% * 24.8046% (0.38 2.63 5.76) = 24.805% kept HB3 LEU 35 - HN GLY 25 9.091% * 8.2551% (0.77 0.43 0.02) = 8.255% kept QG LYS+ 109 - HN GLY 25 9.091% * 5.2923% (0.74 0.29 0.02) = 5.292% kept HB3 LEU 7 - HN GLY 25 9.091% * 3.5971% (0.52 0.28 0.02) = 3.597% kept HG3 LYS+ 58 - HN GLY 25 9.091% * 2.8334% (0.45 0.25 0.02) = 2.833% kept HG3 ARG+ 47 - HN GLY 25 9.091% * 2.1104% (0.74 0.11 0.02) = 2.110% kept QG2 THR 10 - HN GLY 25 9.091% * 1.7882% (0.84 0.09 0.02) = 1.788% kept HB3 LEU 28 - HN GLY 25 9.091% * 0.4576% (0.92 0.02 0.02) = 0.458% QG LYS+ 120 - HN GLY 25 9.091% * 0.3831% (0.77 0.02 0.02) = 0.383% HG LEU 28 - HN GLY 25 9.091% * 0.0803% (0.16 0.02 0.02) = 0.080% Peak 1740 (0.86, 8.13, 131.91 ppm): 12 chemical-shift based assignments, quality = 0.791, support = 2.25, residual support = 3.26: QD1 LEU 68 - HN GLY 25 8.333% * 43.3603% (0.88 3.74 7.08) = 43.360% kept QD1 LEU 50 - HN GLY 25 8.333% * 18.7989% (0.88 1.62 0.96) = 18.799% kept QD2 LEU 37 - HN GLY 25 8.333% * 9.1251% (0.91 0.76 0.10) = 9.125% kept QG2 VAL 39 - HN GLY 25 8.333% * 8.8239% (0.52 1.27 0.02) = 8.824% kept QD1 ILE 9 - HN GLY 25 8.333% * 7.4223% (0.67 0.83 0.02) = 7.422% kept QG2 ILE 9 - HN GLY 25 8.333% * 6.7458% (0.56 0.91 0.02) = 6.746% kept QD1 LEU 7 - HN GLY 25 8.333% * 2.6464% (0.71 0.28 0.02) = 2.646% kept QG1 VAL 84 - HN GLY 25 8.333% * 1.9796% (0.60 0.25 0.02) = 1.980% kept QG2 ILE 79 - HN GLY 25 8.333% * 0.6476% (0.29 0.17 0.02) = 0.648% QG2 VAL 84 - HN GLY 25 8.333% * 0.3259% (0.32 0.08 0.02) = 0.326% QG1 VAL 114 - HN GLY 25 8.333% * 0.0756% (0.29 0.02 0.02) = 0.076% HG LEU 71 - HN GLY 25 8.333% * 0.0485% (0.18 0.02 0.02) = 0.048% Peak 1741 (0.87, 8.00, 125.97 ppm): 10 chemical-shift based assignments, quality = 0.471, support = 1.5, residual support = 8.89: QD1 LEU 68 - HN ALA 24 10.000% * 41.7237% (0.39 2.12 20.11) = 41.724% kept QD1 LEU 50 - HN ALA 24 10.000% * 38.9689% (0.56 1.39 1.24) = 38.969% kept QD2 LEU 37 - HN ALA 24 10.000% * 12.0357% (0.44 0.55 0.11) = 12.036% kept QD1 LEU 7 - HN ALA 24 10.000% * 5.9807% (0.56 0.21 0.02) = 5.981% kept QG1 VAL 114 - HN ALA 24 10.000% * 0.3474% (0.35 0.02 0.02) = 0.347% QD1 ILE 9 - HN ALA 24 10.000% * 0.2355% (0.24 0.02 0.02) = 0.235% QG1 VAL 84 - HN ALA 24 10.000% * 0.1954% (0.20 0.02 0.02) = 0.195% QG2 ILE 9 - HN ALA 24 10.000% * 0.1768% (0.18 0.02 0.02) = 0.177% QG2 VAL 38 - HN ALA 24 10.000% * 0.1768% (0.18 0.02 0.02) = 0.177% QG2 VAL 39 - HN ALA 24 10.000% * 0.1592% (0.16 0.02 0.02) = 0.159% Peak 1742 (1.55, 8.00, 125.97 ppm): 9 chemical-shift based assignments, quality = 0.525, support = 1.04, residual support = 3.36: HD3 LYS+ 20 - HN ALA 24 11.111% * 39.5811% (0.57 1.63 1.59) = 39.581% kept HG LEU 61 - HN ALA 24 11.111% * 23.6397% (0.57 0.97 0.39) = 23.640% kept HB3 LYS+ 69 - HN ALA 24 11.111% * 14.4143% (0.57 0.59 11.47) = 14.414% kept QD LYS+ 69 - HN ALA 24 11.111% * 8.2998% (0.37 0.52 11.47) = 8.300% kept QG2 THR 10 - HN ALA 24 11.111% * 5.9898% (0.50 0.28 0.02) = 5.990% kept QD LYS+ 118 - HN ALA 24 11.111% * 3.1951% (0.28 0.27 0.02) = 3.195% kept HB3 LYS+ 58 - HN ALA 24 11.111% * 2.7916% (0.34 0.20 0.02) = 2.792% kept QD LYS+ 21 - HN ALA 24 11.111% * 2.0026% (0.13 0.37 1.36) = 2.003% kept HG3 LYS+ 34 - HN ALA 24 11.111% * 0.0859% (0.10 0.02 0.02) = 0.086% Peak 1743 (2.21, 8.00, 125.97 ppm): 14 chemical-shift based assignments, quality = 0.364, support = 2.89, residual support = 13.5: HG2 PRO 23 - HN ALA 24 7.143% * 32.3637% (0.50 4.18 18.97) = 32.364% kept HG2 GLU- 3 - HN ALA 24 7.143% * 13.2156% (0.30 2.82 6.33) = 13.216% kept HG3 GLU- 3 - HN ALA 24 7.143% * 13.2156% (0.30 2.82 6.33) = 13.216% kept HB2 MET 26 - HN ALA 24 7.143% * 10.4552% (0.26 2.61 22.37) = 10.455% kept HG LEU 68 - HN ALA 24 7.143% * 8.4146% (0.26 2.10 20.11) = 8.415% kept HB2 LEU 68 - HN ALA 24 7.143% * 8.2392% (0.20 2.71 20.11) = 8.239% kept HG2 GLN 49 - HN ALA 24 7.143% * 6.2943% (0.37 1.09 0.65) = 6.294% kept HG3 GLU- 36 - HN ALA 24 7.143% * 5.2716% (0.56 0.60 0.02) = 5.272% kept HG3 GLU- 19 - HN ALA 24 7.143% * 2.2933% (0.20 0.75 0.24) = 2.293% kept QG GLU- 89 - HN ALA 24 7.143% * 0.0800% (0.26 0.02 0.10) = 0.080% QG GLU- 94 - HN ALA 24 7.143% * 0.0496% (0.16 0.02 0.02) = 0.050% QG GLU- 101 - HN ALA 24 7.143% * 0.0445% (0.14 0.02 0.02) = 0.044% QG GLU- 98 - HN ALA 24 7.143% * 0.0353% (0.11 0.02 0.02) = 0.035% HG2 MET 46 - HN ALA 24 7.143% * 0.0275% (0.09 0.02 0.12) = 0.028% Peak 1744 (4.09, 8.00, 125.97 ppm): 6 chemical-shift based assignments, quality = 0.52, support = 3.01, residual support = 16.1: HA1 GLY 25 - HN ALA 24 16.667% * 96.4880% (0.53 3.12 16.68) = 96.488% kept HB2 SER 45 - HN ALA 24 16.667% * 2.0742% (0.37 0.10 0.02) = 2.074% kept HA LYS+ 120 - HN ALA 24 16.667% * 0.5594% (0.48 0.02 0.02) = 0.559% HA THR 106 - HN ALA 24 16.667% * 0.5594% (0.48 0.02 0.02) = 0.559% HB THR 106 - HN ALA 24 16.667% * 0.2284% (0.20 0.02 0.02) = 0.228% HA LYS+ 34 - HN ALA 24 16.667% * 0.0906% (0.08 0.02 0.02) = 0.091% Peak 1745 (4.71, 8.54, 121.66 ppm): 3 chemical-shift based assignments, quality = 0.299, support = 0.457, residual support = 0.831: HA ASN 88 - HN TYR 22 33.333% * 88.7170% (0.28 0.51 0.93) = 88.717% kept HA ASP- 52 - HN TYR 22 33.333% * 6.9701% (0.56 0.02 0.02) = 6.970% kept HA ASP- 63 - HN TYR 22 33.333% * 4.3130% (0.34 0.02 0.02) = 4.313% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1746 (4.52, 8.54, 121.66 ppm): 12 chemical-shift based assignments, quality = 0.491, support = 4.04, residual support = 64.1: HA PRO 23 - HN TYR 22 8.333% * 53.0629% (0.56 4.35 99.07) = 53.063% kept HA LYS+ 20 - HN TYR 22 8.333% * 41.4758% (0.45 4.17 27.87) = 41.476% kept HB THR 11 - HN TYR 22 8.333% * 1.6714% (0.43 0.18 0.02) = 1.671% kept HB THR 10 - HN TYR 22 8.333% * 0.9360% (0.08 0.56 2.81) = 0.936% HA PHE 91 - HN TYR 22 8.333% * 0.8834% (0.41 0.10 0.02) = 0.883% HA ASP- 93 - HN TYR 22 8.333% * 0.7379% (0.34 0.10 0.02) = 0.738% HA TYR 100 - HN TYR 22 8.333% * 0.6801% (0.18 0.18 0.02) = 0.680% HA SER 45 - HN TYR 22 8.333% * 0.1901% (0.43 0.02 0.02) = 0.190% HA THR 41 - HN TYR 22 8.333% * 0.1211% (0.28 0.02 0.02) = 0.121% HA MET 96 - HN TYR 22 8.333% * 0.1211% (0.28 0.02 0.02) = 0.121% HA THR 14 - HN TYR 22 8.333% * 0.0768% (0.18 0.02 0.02) = 0.077% HA ASP- 90 - HN TYR 22 8.333% * 0.0436% (0.10 0.02 0.02) = 0.044% Peak 1747 (4.36, 8.54, 121.66 ppm): 9 chemical-shift based assignments, quality = 0.471, support = 1.66, residual support = 1.21: HA VAL 4 - HN TYR 22 11.111% * 55.6784% (0.51 2.28 1.43) = 55.678% kept HB2 SER 67 - HN TYR 22 11.111% * 27.2877% (0.55 1.04 1.28) = 27.288% kept HA LYS+ 66 - HN TYR 22 11.111% * 7.4481% (0.18 0.89 0.02) = 7.448% kept HA LYS+ 58 - HN TYR 22 11.111% * 7.2281% (0.32 0.47 0.79) = 7.228% kept HA LYS+ 69 - HN TYR 22 11.111% * 1.4299% (0.14 0.21 0.02) = 1.430% kept HA ALA 65 - HN TYR 22 11.111% * 0.4159% (0.43 0.02 0.02) = 0.416% HA ARG+ 110 - HN TYR 22 11.111% * 0.2237% (0.23 0.02 0.02) = 0.224% HA ASN 29 - HN TYR 22 11.111% * 0.2042% (0.21 0.02 0.02) = 0.204% HA ASP- 70 - HN TYR 22 11.111% * 0.0840% (0.09 0.02 0.02) = 0.084% Peak 1748 (4.04, 8.54, 121.66 ppm): 4 chemical-shift based assignments, quality = 0.538, support = 6.1, residual support = 95.5: HD2 PRO 23 - HN TYR 22 25.000% * 96.3450% (0.55 6.32 99.07) = 96.345% kept HA1 GLY 40 - HN TYR 22 25.000% * 3.4429% (0.30 0.41 0.02) = 3.443% kept HA VAL 114 - HN TYR 22 25.000% * 0.1417% (0.25 0.02 0.02) = 0.142% HB THR 106 - HN TYR 22 25.000% * 0.0704% (0.13 0.02 0.02) = 0.070% Peak 1749 (2.76, 8.54, 121.66 ppm): 4 chemical-shift based assignments, quality = 0.285, support = 1.91, residual support = 6.9: HB2 TYR 5 - HN TYR 22 25.000% * 40.5539% (0.32 1.90 12.64) = 40.554% kept HB2 ASP- 6 - HN TYR 22 25.000% * 38.7793% (0.23 2.50 4.16) = 38.779% kept QB ASN 88 - HN TYR 22 25.000% * 16.8652% (0.25 1.00 0.93) = 16.865% kept HG2 GLU- 36 - HN TYR 22 25.000% * 3.8017% (0.56 0.10 0.02) = 3.802% kept Peak 1750 (2.59, 8.54, 121.66 ppm): 8 chemical-shift based assignments, quality = 0.485, support = 1.9, residual support = 6.6: HB3 TYR 5 - HN TYR 22 12.500% * 41.0708% (0.54 2.53 12.64) = 41.071% kept HB3 ASP- 6 - HN TYR 22 12.500% * 25.0303% (0.39 2.12 4.16) = 25.030% kept HB3 HIS 80 - HN TYR 22 12.500% * 21.9329% (0.57 1.28 1.61) = 21.933% kept QE LYS+ 99 - HN TYR 22 12.500% * 6.2160% (0.37 0.56 0.12) = 6.216% kept QG MET 18 - HN TYR 22 12.500% * 3.5514% (0.30 0.39 0.13) = 3.551% kept HB3 ASP- 93 - HN TYR 22 12.500% * 1.6739% (0.57 0.10 0.02) = 1.674% kept HB3 ASP- 75 - HN TYR 22 12.500% * 0.3166% (0.52 0.02 0.02) = 0.317% QB ASN 29 - HN TYR 22 12.500% * 0.2080% (0.34 0.02 0.02) = 0.208% Peak 1751 (1.13, 8.54, 121.66 ppm): 9 chemical-shift based assignments, quality = 0.485, support = 3.32, residual support = 16.8: HB3 LYS+ 20 - HN TYR 22 11.111% * 43.9041% (0.55 5.04 27.87) = 43.904% kept HB3 LEU 68 - HN TYR 22 11.111% * 16.3032% (0.55 1.87 2.35) = 16.303% kept HG3 LYS+ 20 - HN TYR 22 11.111% * 14.2892% (0.23 3.85 27.87) = 14.289% kept HG3 ARG+ 78 - HN TYR 22 11.111% * 10.3713% (0.55 1.19 1.08) = 10.371% kept QG2 THR 2 - HN TYR 22 11.111% * 6.1414% (0.57 0.68 0.02) = 6.141% kept QG2 THR 10 - HN TYR 22 11.111% * 4.6776% (0.19 1.53 2.81) = 4.678% kept QG2 THR 14 - HN TYR 22 11.111% * 3.7949% (0.57 0.42 0.02) = 3.795% kept QG2 THR 11 - HN TYR 22 11.111% * 0.4904% (0.18 0.18 0.02) = 0.490% HG3 LYS+ 32 - HN TYR 22 11.111% * 0.0279% (0.09 0.02 0.45) = 0.028% Peak 1752 (0.99, 7.79, 116.23 ppm): 6 chemical-shift based assignments, quality = 0.64, support = 3.01, residual support = 20.1: QG2 THR 41 - HN LEU 37 16.667% * 33.1978% (0.86 2.63 12.84) = 33.198% kept QG1 VAL 38 - HN LEU 37 16.667% * 29.4791% (0.53 3.80 52.57) = 29.479% kept QG2 VAL 43 - HN LEU 37 16.667% * 24.9015% (0.49 3.46 1.01) = 24.901% kept QG1 VAL 43 - HN LEU 37 16.667% * 12.2709% (0.64 1.30 1.01) = 12.271% kept QG2 THR 106 - HN LEU 37 16.667% * 0.1028% (0.35 0.02 0.02) = 0.103% QG2 THR 62 - HN LEU 37 16.667% * 0.0480% (0.16 0.02 0.02) = 0.048% Peak 1753 (0.59, 7.78, 122.88 ppm): 2 chemical-shift based assignments, quality = 0.433, support = 5.9, residual support = 48.0: QD1 LEU 35 - HN GLU- 36 50.000% * 75.9595% (0.39 7.27 63.01) = 75.960% kept QD2 LEU 68 - HN GLU- 36 50.000% * 24.0405% (0.57 1.56 0.63) = 24.040% kept Peak 1754 (0.91, 8.06, 118.07 ppm): 6 chemical-shift based assignments, quality = 0.786, support = 2.04, residual support = 5.16: QG1 VAL 39 - HN LEU 35 16.667% * 29.5635% (0.98 1.91 8.66) = 29.564% kept QD1 LEU 37 - HN LEU 35 16.667% * 26.0385% (0.57 2.91 1.21) = 26.038% kept QG1 VAL 73 - HN LEU 35 16.667% * 21.8832% (0.98 1.41 0.85) = 21.883% kept QG2 VAL 38 - HN LEU 35 16.667% * 17.3361% (0.49 2.25 12.09) = 17.336% kept QG1 VAL 97 - HN LEU 35 16.667% * 5.1083% (0.98 0.33 0.02) = 5.108% kept QG1 VAL 114 - HN LEU 35 16.667% * 0.0704% (0.22 0.02 0.02) = 0.070% Peak 1755 (0.98, 8.06, 118.07 ppm): 5 chemical-shift based assignments, quality = 0.829, support = 3.23, residual support = 4.06: QG2 THR 41 - HN LEU 35 20.000% * 43.6150% (0.99 3.28 5.46) = 43.615% kept QG2 VAL 43 - HN LEU 35 20.000% * 41.4279% (0.84 3.70 2.08) = 41.428% kept QG1 VAL 43 - HN LEU 35 20.000% * 9.8779% (0.38 1.96 2.08) = 9.878% kept QG1 VAL 38 - HN LEU 35 20.000% * 5.0378% (0.28 1.35 12.09) = 5.038% kept QG2 THR 106 - HN LEU 35 20.000% * 0.0414% (0.15 0.02 0.02) = 0.041% Peak 1756 (1.34, 8.06, 118.07 ppm): 11 chemical-shift based assignments, quality = 0.833, support = 7.85, residual support = 146.1: O HB3 LEU 35 - HN LEU 35 9.091% * 91.5232% (0.84 10.0 8.53 159.61) = 91.523% kept HB3 LEU 28 - HN LEU 35 9.091% * 4.2196% (1.00 1.0 0.77 0.44) = 4.220% kept QG2 THR 10 - HN LEU 35 9.091% * 2.8622% (0.91 1.0 0.57 0.02) = 2.862% kept HG3 ARG+ 47 - HN LEU 35 9.091% * 0.7363% (0.80 1.0 0.17 0.02) = 0.736% HG3 LYS+ 58 - HN LEU 35 9.091% * 0.2439% (0.49 1.0 0.09 0.10) = 0.244% HB2 LYS+ 20 - HN LEU 35 9.091% * 0.1093% (1.00 1.0 0.02 0.51) = 0.109% QG LYS+ 120 - HN LEU 35 9.091% * 0.0915% (0.84 1.0 0.02 0.02) = 0.092% QG LYS+ 109 - HN LEU 35 9.091% * 0.0877% (0.80 1.0 0.02 0.02) = 0.088% HB3 LEU 7 - HN LEU 35 9.091% * 0.0620% (0.57 1.0 0.02 0.02) = 0.062% HG2 LYS+ 20 - HN LEU 35 9.091% * 0.0450% (0.41 1.0 0.02 0.51) = 0.045% HG LEU 28 - HN LEU 35 9.091% * 0.0192% (0.18 1.0 0.02 0.44) = 0.019% Peak 1757 (1.61, 8.06, 118.07 ppm): 13 chemical-shift based assignments, quality = 0.589, support = 4.37, residual support = 39.9: HD3 LYS+ 34 - HN LEU 35 7.692% * 33.4789% (0.49 6.38 64.31) = 33.479% kept HG2 LYS+ 34 - HN LEU 35 7.692% * 28.1243% (0.41 6.35 64.31) = 28.124% kept HB3 LEU 37 - HN LEU 35 7.692% * 15.7221% (0.90 1.63 1.21) = 15.722% kept HB3 LYS+ 58 - HN LEU 35 7.692% * 10.0873% (0.91 1.02 0.10) = 10.087% kept HB VAL 73 - HN LEU 35 7.692% * 6.3842% (0.69 0.86 0.85) = 6.384% kept QG2 THR 10 - HN LEU 35 7.692% * 4.3404% (0.70 0.57 0.02) = 4.340% kept HB2 LEU 57 - HN LEU 35 7.692% * 1.4384% (0.22 0.60 0.14) = 1.438% kept QD LYS+ 66 - HN LEU 35 7.692% * 0.1395% (0.65 0.02 0.02) = 0.139% HB3 GLN 49 - HN LEU 35 7.692% * 0.1308% (0.61 0.02 0.12) = 0.131% HB2 ARG+ 47 - HN LEU 35 7.692% * 0.0538% (0.25 0.02 0.02) = 0.054% QB ARG+ 115 - HN LEU 35 7.692% * 0.0378% (0.18 0.02 0.02) = 0.038% QD LYS+ 92 - HN LEU 35 7.692% * 0.0333% (0.15 0.02 0.02) = 0.033% QD LYS+ 120 - HN LEU 35 7.692% * 0.0292% (0.14 0.02 0.02) = 0.029% Peak 1758 (1.97, 8.06, 118.07 ppm): 8 chemical-shift based assignments, quality = 0.87, support = 4.0, residual support = 34.2: HB3 GLU- 36 - HN LEU 35 12.500% * 51.3649% (0.87 6.03 63.01) = 51.365% kept HB2 LYS+ 33 - HN LEU 35 12.500% * 25.3092% (0.99 2.60 4.00) = 25.309% kept HG3 PRO 23 - HN LEU 35 12.500% * 10.4078% (0.87 1.22 3.86) = 10.408% kept HG2 PRO 17 - HN LEU 35 12.500% * 7.5878% (0.80 0.97 5.84) = 7.588% kept HB3 MET 26 - HN LEU 35 12.500% * 3.1532% (0.34 0.94 0.74) = 3.153% kept HB2 MET 46 - HN LEU 35 12.500% * 2.0979% (0.57 0.38 0.02) = 2.098% kept HB2 GLU- 19 - HN LEU 35 12.500% * 0.0490% (0.25 0.02 0.47) = 0.049% QG MET 102 - HN LEU 35 12.500% * 0.0303% (0.15 0.02 0.02) = 0.030% Peak 1759 (2.76, 8.06, 118.07 ppm): 4 chemical-shift based assignments, quality = 0.91, support = 5.83, residual support = 62.1: HG2 GLU- 36 - HN LEU 35 25.000% * 98.5779% (0.92 5.92 63.01) = 98.578% kept HB2 TYR 5 - HN LEU 35 25.000% * 0.8843% (0.28 0.18 0.02) = 0.884% QB ASN 88 - HN LEU 35 25.000% * 0.2758% (0.76 0.02 0.02) = 0.276% HB2 ASP- 6 - HN LEU 35 25.000% * 0.2620% (0.73 0.02 0.02) = 0.262% Peak 1760 (3.07, 7.73, 118.92 ppm): 5 chemical-shift based assignments, quality = 0.781, support = 7.24, residual support = 200.8: HE2 LYS+ 34 - HN LYS+ 34 20.000% * 98.3177% (0.79 7.37 204.23) = 98.318% kept HB2 TYR 107 - HN LYS+ 34 20.000% * 0.8237% (0.54 0.09 0.02) = 0.824% HD2 ARG+ 47 - HN LYS+ 34 20.000% * 0.2969% (0.88 0.02 0.02) = 0.297% HB2 PHE 91 - HN LYS+ 34 20.000% * 0.2949% (0.88 0.02 0.02) = 0.295% HB2 ASN 12 - HN LYS+ 34 20.000% * 0.2668% (0.79 0.02 0.02) = 0.267% Peak 1761 (2.51, 7.73, 118.92 ppm): 4 chemical-shift based assignments, quality = 0.863, support = 0.303, residual support = 1.42: HB3 ASP- 30 - HN LYS+ 34 25.000% * 91.0613% (0.88 0.33 1.55) = 91.061% kept HB3 ASP- 63 - HN LYS+ 34 25.000% * 5.5012% (0.88 0.02 0.02) = 5.501% kept QB MET 96 - HN LYS+ 34 25.000% * 2.4719% (0.40 0.02 0.02) = 2.472% kept QB ASP- 15 - HN LYS+ 34 25.000% * 0.9656% (0.16 0.02 0.02) = 0.966% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1762 (2.62, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.608, support = 4.28, residual support = 20.1: HE2 LYS+ 32 - HN LYS+ 33 10.000% * 45.9738% (0.55 6.48 38.57) = 45.974% kept HB3 ASP- 70 - HN LYS+ 33 10.000% * 29.2031% (0.62 3.64 7.56) = 29.203% kept QE LYS+ 99 - HN LYS+ 33 10.000% * 11.1720% (0.72 1.19 0.98) = 11.172% kept QB ASN 29 - HN LYS+ 33 10.000% * 9.4906% (0.75 0.97 0.22) = 9.491% kept QB MET 102 - HN LYS+ 33 10.000% * 2.6363% (0.58 0.35 0.02) = 2.636% kept HB3 ASP- 6 - HN LYS+ 33 10.000% * 1.2438% (0.69 0.14 0.02) = 1.244% kept HB3 ASP- 75 - HN LYS+ 33 10.000% * 0.1138% (0.44 0.02 0.02) = 0.114% HB3 HIS 80 - HN LYS+ 33 10.000% * 0.0722% (0.28 0.02 0.02) = 0.072% HB3 ASP- 93 - HN LYS+ 33 10.000% * 0.0583% (0.22 0.02 0.02) = 0.058% HB3 TYR 5 - HN LYS+ 33 10.000% * 0.0361% (0.14 0.02 0.86) = 0.036% Peak 1763 (2.62, 8.74, 117.35 ppm): 10 chemical-shift based assignments, quality = 0.63, support = 5.06, residual support = 66.0: HE2 LYS+ 32 - HN LYS+ 32 10.000% * 57.8675% (0.57 7.80 112.90) = 57.868% kept QB ASN 29 - HN LYS+ 32 10.000% * 17.8146% (0.78 1.74 2.53) = 17.815% kept HB3 ASP- 70 - HN LYS+ 32 10.000% * 11.3215% (0.64 1.35 1.86) = 11.322% kept QE LYS+ 99 - HN LYS+ 32 10.000% * 8.3387% (0.75 0.85 0.18) = 8.339% kept QB MET 102 - HN LYS+ 32 10.000% * 2.7076% (0.60 0.34 0.02) = 2.708% kept HB3 ASP- 6 - HN LYS+ 32 10.000% * 1.6566% (0.71 0.18 0.02) = 1.657% kept HB3 ASP- 75 - HN LYS+ 32 10.000% * 0.1191% (0.45 0.02 0.02) = 0.119% HB3 HIS 80 - HN LYS+ 32 10.000% * 0.0755% (0.29 0.02 0.02) = 0.076% HB3 ASP- 93 - HN LYS+ 32 10.000% * 0.0610% (0.23 0.02 0.02) = 0.061% HB3 TYR 5 - HN LYS+ 32 10.000% * 0.0378% (0.14 0.02 1.53) = 0.038% Peak 1764 (0.65, 7.67, 117.33 ppm): 3 chemical-shift based assignments, quality = 0.837, support = 2.75, residual support = 7.62: QD1 LEU 31 - HN LYS+ 33 33.333% * 70.1389% (0.83 3.40 10.45) = 70.139% kept QD1 ILE 48 - HN LYS+ 33 33.333% * 27.9749% (0.89 1.26 1.05) = 27.975% kept QB ALA 24 - HN LYS+ 33 33.333% * 1.8862% (0.18 0.43 0.02) = 1.886% kept Peak 1765 (1.30, 7.67, 117.33 ppm): 10 chemical-shift based assignments, quality = 0.717, support = 1.96, residual support = 4.46: HB3 LEU 31 - HN LYS+ 33 10.000% * 40.0826% (0.72 3.56 10.45) = 40.083% kept QG2 THR 10 - HN LYS+ 33 10.000% * 13.0358% (0.73 1.15 0.75) = 13.036% kept QG LYS+ 21 - HN LYS+ 33 10.000% * 10.1417% (0.83 0.78 0.02) = 10.142% kept QG LYS+ 92 - HN LYS+ 33 10.000% * 9.5769% (0.89 0.69 0.02) = 9.577% kept HB3 LYS+ 21 - HN LYS+ 33 10.000% * 9.4723% (0.62 0.98 0.02) = 9.472% kept HG12 ILE 48 - HN LYS+ 33 10.000% * 8.2079% (0.88 0.60 1.05) = 8.208% kept QG LYS+ 99 - HN LYS+ 33 10.000% * 7.0896% (0.40 1.12 0.98) = 7.090% kept HG2 LYS+ 20 - HN LYS+ 33 10.000% * 2.1614% (0.16 0.88 0.68) = 2.161% kept HG13 ILE 79 - HN LYS+ 33 10.000% * 0.1262% (0.40 0.02 0.02) = 0.126% QB ALA 116 - HN LYS+ 33 10.000% * 0.1056% (0.34 0.02 0.02) = 0.106% Peak 1766 (0.34, 8.74, 117.35 ppm): 1 chemical-shift based assignment, quality = 0.926, support = 7.91, residual support = 85.4: QD2 LEU 31 - HN LYS+ 32 100.000% *100.0000% (0.93 7.91 85.36) = 100.000% kept Peak 1767 (5.20, 8.18, 123.80 ppm): 2 chemical-shift based assignments, quality = 0.212, support = 0.98, residual support = 36.2: HA LEU 50 - HN LEU 31 50.000% * 99.7270% (0.21 0.98 36.31) = 99.727% kept HA LEU 50 - HN ARG+ 115 50.000% * 0.2730% (0.03 0.02 0.02) = 0.273% Peak 1768 (3.58, 8.18, 123.80 ppm): 6 chemical-shift based assignments, quality = 0.696, support = 0.355, residual support = 0.0198: HA2 GLY 25 - HN LEU 31 16.667% * 70.6390% (0.80 0.41 0.02) = 70.639% kept HD3 PRO 17 - HN LEU 31 16.667% * 25.9554% (0.46 0.26 0.02) = 25.955% kept HA ALA 24 - HN LEU 31 16.667% * 2.3508% (0.54 0.02 0.02) = 2.351% kept HA2 GLY 25 - HN ARG+ 115 16.667% * 0.4666% (0.11 0.02 0.02) = 0.467% HA ALA 24 - HN ARG+ 115 16.667% * 0.3163% (0.07 0.02 0.02) = 0.316% HD3 PRO 17 - HN ARG+ 115 16.667% * 0.2719% (0.06 0.02 0.02) = 0.272% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1769 (1.63, 8.07, 122.20 ppm): 13 chemical-shift based assignments, quality = 0.885, support = 1.03, residual support = 1.07: HD3 LYS+ 34 - HN ASP- 30 7.692% * 31.9550% (0.99 1.31 1.55) = 31.955% kept HG2 LYS+ 34 - HN ASP- 30 7.692% * 27.6156% (0.96 1.17 1.55) = 27.616% kept HB3 LYS+ 58 - HN ASP- 30 7.692% * 18.8162% (0.96 0.80 0.53) = 18.816% kept QG2 THR 10 - HN ASP- 30 7.692% * 14.0831% (0.65 0.87 0.28) = 14.083% kept HB2 ARG+ 47 - HN ASP- 30 7.692% * 2.8852% (0.83 0.14 0.02) = 2.885% kept HB3 LEU 37 - HN ASP- 30 7.692% * 2.7785% (0.31 0.37 0.02) = 2.779% kept HB VAL 73 - HN ASP- 30 7.692% * 0.4810% (0.98 0.02 0.02) = 0.481% QD LYS+ 92 - HN ASP- 30 7.692% * 0.3371% (0.68 0.02 0.02) = 0.337% QD LYS+ 120 - HN ASP- 30 7.692% * 0.3174% (0.64 0.02 0.02) = 0.317% QD LYS+ 66 - HN ASP- 30 7.692% * 0.2606% (0.13 0.08 0.74) = 0.261% QD LYS+ 119 - HN ASP- 30 7.692% * 0.2582% (0.52 0.02 0.02) = 0.258% HB2 LEU 7 - HN ASP- 30 7.692% * 0.1364% (0.28 0.02 0.02) = 0.136% HG LEU 7 - HN ASP- 30 7.692% * 0.0757% (0.15 0.02 0.02) = 0.076% Peak 1770 (0.62, 8.07, 122.20 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 1.21, residual support = 2.83: QD1 LEU 35 - HN ASP- 30 33.333% * 79.4931% (0.52 1.43 3.55) = 79.493% kept QD2 LEU 68 - HN ASP- 30 33.333% * 12.9034% (0.25 0.49 0.02) = 12.903% kept QB ALA 24 - HN ASP- 30 33.333% * 7.6036% (0.92 0.08 0.02) = 7.604% kept Peak 1771 (2.55, 7.25, 120.33 ppm): 4 chemical-shift based assignments, quality = 0.964, support = 3.75, residual support = 23.9: HB3 ASP- 44 - HN MET 46 25.000% * 91.3458% (1.00 4.07 26.21) = 91.346% kept HB2 ASP- 90 - HN MET 46 25.000% * 4.6336% (0.87 0.24 0.02) = 4.634% kept QG MET 18 - HN MET 46 25.000% * 3.9512% (0.31 0.57 0.02) = 3.951% kept QB MET 96 - HN MET 46 25.000% * 0.0694% (0.15 0.02 0.02) = 0.069% Peak 1772 (2.67, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.526, support = 4.59, residual support = 21.6: HB2 ASP- 44 - HN MET 46 20.000% * 82.3794% (0.57 5.37 26.21) = 82.379% kept QB ASP- 112 - HN MET 46 20.000% * 10.3796% (0.41 0.93 0.41) = 10.380% kept QB ASP- 105 - HN MET 46 20.000% * 6.6760% (0.25 0.99 0.11) = 6.676% kept HB2 ASP- 75 - HN MET 46 20.000% * 0.4702% (0.87 0.02 0.02) = 0.470% HB2 ASP- 93 - HN MET 46 20.000% * 0.0949% (0.18 0.02 0.02) = 0.095% Peak 1773 (2.99, 7.25, 120.33 ppm): 5 chemical-shift based assignments, quality = 0.885, support = 4.15, residual support = 61.9: HD3 ARG+ 47 - HN MET 46 20.000% * 87.3458% (0.90 4.68 70.70) = 87.346% kept HE3 LYS+ 32 - HN MET 46 20.000% * 11.0570% (0.92 0.58 1.12) = 11.057% kept HB3 PHE 91 - HN MET 46 20.000% * 0.9488% (0.61 0.08 0.02) = 0.949% HB2 ASP- 52 - HN MET 46 20.000% * 0.4127% (0.99 0.02 0.02) = 0.413% HB2 TYR 100 - HN MET 46 20.000% * 0.2357% (0.57 0.02 0.02) = 0.236% Peak 1774 (3.04, 9.06, 127.03 ppm): 3 chemical-shift based assignments, quality = 0.315, support = 0.765, residual support = 1.28: HE2 LYS+ 58 - HN ARG+ 47 33.333% * 64.9260% (0.32 0.92 1.84) = 64.926% kept HB2 TYR 107 - HN ARG+ 47 33.333% * 34.4047% (0.32 0.49 0.25) = 34.405% kept HE2 LYS+ 34 - HN ARG+ 47 33.333% * 0.6692% (0.15 0.02 0.02) = 0.669% Peak 1775 (1.79, 7.78, 115.55 ppm): 6 chemical-shift based assignments, quality = 0.501, support = 0.205, residual support = 0.0294: HB3 LYS+ 58 - HN SER 45 16.667% * 36.2342% (0.40 0.26 0.02) = 36.234% kept QG2 THR 10 - HN SER 45 16.667% * 26.1073% (0.22 0.34 0.02) = 26.107% kept HD2 LYS+ 20 - HN SER 45 16.667% * 21.2957% (0.79 0.08 0.02) = 21.296% kept QB GLU- 3 - HN SER 45 16.667% * 6.3330% (0.91 0.02 0.17) = 6.333% kept HB3 LYS+ 66 - HN SER 45 16.667% * 5.6796% (0.82 0.02 0.02) = 5.680% kept HB2 LEU 61 - HN SER 45 16.667% * 4.3502% (0.63 0.02 0.02) = 4.350% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1776 (1.80, 8.03, 116.98 ppm): 9 chemical-shift based assignments, quality = 0.338, support = 2.84, residual support = 14.9: HB3 MET 46 - HN ASP- 44 11.111% * 56.6615% (0.40 4.32 26.21) = 56.661% kept QB GLU- 3 - HN ASP- 44 11.111% * 11.9083% (0.35 1.04 0.02) = 11.908% kept HG LEU 35 - HN ASP- 44 11.111% * 8.1602% (0.28 0.90 0.12) = 8.160% kept HB2 LEU 35 - HN ASP- 44 11.111% * 7.2718% (0.28 0.80 0.12) = 7.272% kept HD2 LYS+ 20 - HN ASP- 44 11.111% * 5.9123% (0.17 1.05 0.02) = 5.912% kept QG2 THR 10 - HN ASP- 44 11.111% * 4.2246% (0.13 0.99 0.02) = 4.225% kept HB3 LYS+ 58 - HN ASP- 44 11.111% * 4.1177% (0.22 0.57 0.02) = 4.118% kept HB2 LEU 61 - HN ASP- 44 11.111% * 1.6184% (0.10 0.52 0.02) = 1.618% kept HB3 LYS+ 66 - HN ASP- 44 11.111% * 0.1252% (0.19 0.02 0.02) = 0.125% Peak 1777 (2.70, 7.78, 115.55 ppm): 3 chemical-shift based assignments, quality = 0.793, support = 6.27, residual support = 35.7: HB2 ASP- 44 - HN SER 45 33.333% * 95.3752% (0.79 6.56 37.47) = 95.375% kept HB2 ASP- 93 - HN SER 45 33.333% * 4.4079% (0.88 0.27 0.02) = 4.408% kept HB3 PHE 51 - HN SER 45 33.333% * 0.2169% (0.59 0.02 0.02) = 0.217% Peak 1778 (2.55, 8.90, 116.98 ppm): 3 chemical-shift based assignments, quality = 0.46, support = 3.65, residual support = 35.2: HB3 ASP- 44 - HN VAL 43 33.333% * 99.1128% (0.46 3.68 35.48) = 99.113% kept HB2 ASP- 90 - HN VAL 43 33.333% * 0.6451% (0.56 0.02 0.02) = 0.645% QB MET 96 - HN VAL 43 33.333% * 0.2421% (0.21 0.02 0.02) = 0.242% Peak 1779 (1.97, 8.90, 116.98 ppm): 6 chemical-shift based assignments, quality = 0.521, support = 2.35, residual support = 18.0: HB3 GLU- 36 - HN VAL 43 16.667% * 38.5996% (0.56 2.94 23.39) = 38.600% kept HB2 MET 46 - HN VAL 43 16.667% * 31.5152% (0.48 2.77 27.64) = 31.515% kept HB2 LYS+ 33 - HN VAL 43 16.667% * 17.2949% (0.51 1.43 1.08) = 17.295% kept HG3 PRO 23 - HN VAL 43 16.667% * 11.2448% (0.56 0.86 0.58) = 11.245% kept HG2 PRO 17 - HN VAL 43 16.667% * 1.2870% (0.27 0.20 0.16) = 1.287% kept HB2 LEU 71 - HN VAL 43 16.667% * 0.0585% (0.12 0.02 0.02) = 0.058% Peak 1780 (1.97, 7.71, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.819, support = 3.38, residual support = 11.0: HB3 GLU- 36 - HN THR 42 16.667% * 61.7467% (0.89 4.76 17.64) = 61.747% kept HB2 MET 46 - HN THR 42 16.667% * 14.4179% (0.77 1.28 0.27) = 14.418% kept HB2 LYS+ 33 - HN THR 42 16.667% * 13.9350% (0.82 1.16 0.44) = 13.935% kept HB2 LEU 71 - HN THR 42 16.667% * 4.8589% (0.20 1.68 0.51) = 4.859% kept HG3 PRO 23 - HN THR 42 16.667% * 4.3017% (0.89 0.33 0.02) = 4.302% kept HG2 PRO 17 - HN THR 42 16.667% * 0.7397% (0.43 0.12 0.02) = 0.740% Peak 1781 (2.74, 7.71, 110.13 ppm): 3 chemical-shift based assignments, quality = 0.436, support = 5.72, residual support = 16.2: HG2 GLU- 36 - HN THR 42 33.333% * 91.7602% (0.40 6.21 17.64) = 91.760% kept HB2 TYR 5 - HN THR 42 33.333% * 8.0931% (0.88 0.25 0.02) = 8.093% kept HB3 PHE 51 - HN THR 42 33.333% * 0.1467% (0.20 0.02 0.02) = 0.147% Peak 1782 (2.76, 7.33, 113.21 ppm): 4 chemical-shift based assignments, quality = 0.825, support = 7.4, residual support = 30.4: HG2 GLU- 36 - HN THR 41 25.000% * 93.9387% (0.84 7.85 32.38) = 93.939% kept QB ASN 88 - HN THR 41 25.000% * 4.3354% (0.70 0.44 0.02) = 4.335% kept HB2 TYR 5 - HN THR 41 25.000% * 1.5375% (0.25 0.43 0.02) = 1.537% kept HB2 ASP- 6 - HN THR 41 25.000% * 0.1884% (0.66 0.02 0.02) = 0.188% Peak 1783 (2.41, 7.33, 113.21 ppm): 2 chemical-shift based assignments, quality = 0.559, support = 0.368, residual support = 0.145: HG3 MET 26 - HN THR 41 50.000% * 83.7233% (0.55 0.42 0.17) = 83.723% kept HB3 ASP- 55 - HN THR 41 50.000% * 16.2767% (0.59 0.08 0.02) = 16.277% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1784 (1.36, 7.34, 117.87 ppm): 10 chemical-shift based assignments, quality = 0.623, support = 1.95, residual support = 3.65: HB3 LEU 35 - HN VAL 38 10.000% * 29.2760% (0.22 4.86 12.09) = 29.276% kept QG2 THR 10 - HN VAL 38 10.000% * 28.3015% (0.83 1.25 0.35) = 28.302% kept HG3 ARG+ 47 - HN VAL 38 10.000% * 12.8143% (0.82 0.57 0.02) = 12.814% kept QG LYS+ 109 - HN VAL 38 10.000% * 8.7542% (0.82 0.39 0.10) = 8.754% kept HG LEU 28 - HN VAL 38 10.000% * 8.2079% (0.64 0.47 0.02) = 8.208% kept HB3 LEU 7 - HN VAL 38 10.000% * 7.2585% (0.89 0.30 0.02) = 7.259% kept HB3 LEU 28 - HN VAL 38 10.000% * 3.6055% (0.54 0.25 0.02) = 3.605% kept HB2 LYS+ 20 - HN VAL 38 10.000% * 1.5410% (0.54 0.11 0.02) = 1.541% kept QG LYS+ 119 - HN VAL 38 10.000% * 0.1206% (0.22 0.02 0.02) = 0.121% QG LYS+ 120 - HN VAL 38 10.000% * 0.1206% (0.22 0.02 0.02) = 0.121% Peak 1785 (4.27, 8.31, 116.54 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 3.7, residual support = 6.12: HA LEU 35 - HN VAL 39 12.500% * 53.3878% (0.95 5.02 8.66) = 53.388% kept HA LEU 71 - HN VAL 39 12.500% * 17.8805% (0.44 3.62 7.59) = 17.881% kept HB THR 62 - HN VAL 39 12.500% * 16.8107% (0.99 1.53 0.46) = 16.811% kept HA LYS+ 109 - HN VAL 39 12.500% * 8.2844% (0.64 1.16 0.69) = 8.284% kept HA THR 111 - HN VAL 39 12.500% * 3.4859% (0.82 0.38 0.02) = 3.486% kept HB2 SER 27 - HN VAL 39 12.500% * 0.0827% (0.37 0.02 0.49) = 0.083% HA MET 26 - HN VAL 39 12.500% * 0.0340% (0.15 0.02 4.12) = 0.034% HA GLU- 94 - HN VAL 39 12.500% * 0.0340% (0.15 0.02 0.02) = 0.034% Peak 1786 (1.05, 9.11, 125.01 ppm): 4 chemical-shift based assignments, quality = 0.528, support = 2.54, residual support = 2.73: HB3 LEU 50 - HN ILE 48 25.000% * 60.7372% (0.57 3.36 3.60) = 60.737% kept QD2 LEU 71 - HN ILE 48 25.000% * 25.8601% (0.57 1.43 0.73) = 25.860% kept QB ALA 81 - HN ILE 48 25.000% * 9.0233% (0.31 0.93 3.60) = 9.023% kept QG2 THR 10 - HN ILE 48 25.000% * 4.3795% (0.11 1.23 0.68) = 4.379% kept Peak 1787 (2.60, 9.38, 126.12 ppm): 9 chemical-shift based assignments, quality = 0.812, support = 4.27, residual support = 50.0: HB3 HIS 80 - HN GLN 49 11.111% * 80.6716% (0.84 5.17 61.80) = 80.672% kept HB3 ASP- 6 - HN GLN 49 11.111% * 10.3854% (0.89 0.63 0.15) = 10.385% kept HB3 TYR 5 - HN GLN 49 11.111% * 5.4469% (0.65 0.46 1.66) = 5.447% kept QG MET 18 - HN GLN 49 11.111% * 1.1168% (0.23 0.26 0.14) = 1.117% kept HB3 ASP- 70 - HN GLN 49 11.111% * 1.1116% (0.15 0.41 0.02) = 1.112% kept HB3 ASP- 75 - HN GLN 49 11.111% * 0.3446% (0.93 0.02 0.02) = 0.345% QE LYS+ 99 - HN GLN 49 11.111% * 0.3209% (0.87 0.02 0.02) = 0.321% QB ASN 29 - HN GLN 49 11.111% * 0.3118% (0.84 0.02 0.02) = 0.312% HB3 ASP- 93 - HN GLN 49 11.111% * 0.2904% (0.79 0.02 0.02) = 0.290% Peak 1788 (2.64, 9.11, 125.01 ppm): 6 chemical-shift based assignments, quality = 0.455, support = 0.333, residual support = 0.558: HE2 LYS+ 32 - HN ILE 48 16.667% * 67.7566% (0.47 0.44 0.81) = 67.757% kept HB3 ASP- 70 - HN ILE 48 16.667% * 21.9314% (0.42 0.16 0.02) = 21.931% kept QB ASP- 105 - HN ILE 48 16.667% * 3.4699% (0.52 0.02 0.02) = 3.470% kept QB MET 102 - HN ILE 48 16.667% * 2.9568% (0.45 0.02 0.02) = 2.957% kept QB ASP- 112 - HN ILE 48 16.667% * 2.8095% (0.42 0.02 0.02) = 2.810% kept HB2 ASP- 75 - HN ILE 48 16.667% * 1.0757% (0.16 0.02 0.02) = 1.076% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1789 (1.84, 9.38, 126.12 ppm): 13 chemical-shift based assignments, quality = 0.691, support = 4.05, residual support = 30.4: HB2 LEU 50 - HN GLN 49 7.692% * 57.8691% (0.84 6.16 51.48) = 57.869% kept HB VAL 82 - HN GLN 49 7.692% * 8.3719% (0.82 0.92 2.70) = 8.372% kept HG2 LYS+ 32 - HN GLN 49 7.692% * 6.7115% (0.75 0.80 0.02) = 6.712% kept HB2 LYS+ 58 - HN GLN 49 7.692% * 5.8771% (0.46 1.15 2.00) = 5.877% kept QG2 THR 10 - HN GLN 49 7.692% * 4.4911% (0.14 2.91 2.44) = 4.491% kept HG LEU 35 - HN GLN 49 7.692% * 3.5589% (0.35 0.91 0.12) = 3.559% kept HB3 LYS+ 58 - HN GLN 49 7.692% * 3.2235% (0.18 1.63 2.00) = 3.224% kept QB GLU- 60 - HN GLN 49 7.692% * 3.1918% (0.23 1.22 0.98) = 3.192% kept HB3 MET 46 - HN GLN 49 7.692% * 2.3644% (0.21 1.01 0.93) = 2.364% kept HG3 PRO 17 - HN GLN 49 7.692% * 2.1531% (0.79 0.25 0.02) = 2.153% kept HB2 LEU 35 - HN GLN 49 7.692% * 1.1520% (0.35 0.29 0.12) = 1.152% kept QB LYS+ 32 - HN GLN 49 7.692% * 0.9889% (0.82 0.11 0.02) = 0.989% HB2 LYS+ 69 - HN GLN 49 7.692% * 0.0466% (0.21 0.02 0.02) = 0.047% Peak 1790 (1.05, 9.38, 126.12 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 5.57, residual support = 38.4: HB3 LEU 50 - HN GLN 49 25.000% * 72.0571% (0.92 6.93 51.48) = 72.057% kept QB ALA 81 - HN GLN 49 25.000% * 13.6659% (0.49 2.45 8.77) = 13.666% kept QD2 LEU 71 - HN GLN 49 25.000% * 8.3142% (0.92 0.80 0.02) = 8.314% kept QG2 THR 10 - HN GLN 49 25.000% * 5.9629% (0.18 2.91 2.44) = 5.963% kept Peak 1791 (0.14, 9.38, 126.12 ppm): 1 chemical-shift based assignment, quality = 0.608, support = 4.13, residual support = 32.9: QD2 LEU 57 - HN GLN 49 100.000% *100.0000% (0.61 4.13 32.88) = 100.000% kept Peak 1793 (1.27, 8.38, 122.86 ppm): 27 chemical-shift based assignments, quality = 0.616, support = 3.3, residual support = 41.1: HG LEU 50 - HN LEU 50 3.704% * 41.5357% (0.73 4.89 70.75) = 41.536% kept HG LEU 31 - HN LEU 50 3.704% * 27.0270% (0.64 3.68 36.31) = 27.027% kept QG2 THR 10 - HN LEU 50 3.704% * 6.5151% (0.55 1.02 1.85) = 6.515% kept HG LEU 31 - HN ASP- 104 3.704% * 4.6815% (0.54 0.75 0.02) = 4.682% kept HB3 LEU 31 - HN LEU 50 3.704% * 4.6024% (0.34 1.17 36.31) = 4.602% kept HG LEU 50 - HN ASP- 104 3.704% * 4.1693% (0.62 0.58 0.02) = 4.169% kept HB3 LEU 61 - HN LEU 50 3.704% * 4.1326% (0.26 1.38 2.52) = 4.133% kept HG13 ILE 79 - HN LEU 50 3.704% * 2.5277% (0.61 0.36 0.24) = 2.528% kept HB3 LEU 61 - HN ASP- 104 3.704% * 2.0403% (0.22 0.80 0.02) = 2.040% kept HB3 LEU 31 - HN ASP- 104 3.704% * 1.8450% (0.29 0.55 0.02) = 1.845% kept QB ALA 116 - HN LEU 50 3.704% * 0.1527% (0.66 0.02 0.02) = 0.153% QG LYS+ 99 - HN LEU 50 3.704% * 0.1410% (0.61 0.02 0.02) = 0.141% QB ALA 116 - HN ASP- 104 3.704% * 0.1293% (0.56 0.02 0.02) = 0.129% HG13 ILE 79 - HN ASP- 104 3.704% * 0.1193% (0.52 0.02 0.02) = 0.119% QG LYS+ 99 - HN ASP- 104 3.704% * 0.1193% (0.52 0.02 0.02) = 0.119% QG2 THR 10 - HN ASP- 104 3.704% * 0.1085% (0.47 0.02 0.02) = 0.108% QG LYS+ 21 - HN LEU 50 3.704% * 0.0543% (0.23 0.02 0.66) = 0.054% QG LYS+ 21 - HN ASP- 104 3.704% * 0.0460% (0.20 0.02 0.02) = 0.046% HG LEU 50 - HN ARG+ 110 3.704% * 0.0084% (0.04 0.02 0.02) = 0.008% QB ALA 116 - HN ARG+ 110 3.704% * 0.0075% (0.03 0.02 0.02) = 0.008% HG LEU 31 - HN ARG+ 110 3.704% * 0.0073% (0.03 0.02 0.02) = 0.007% QG LYS+ 99 - HN ARG+ 110 3.704% * 0.0070% (0.03 0.02 0.02) = 0.007% HG13 ILE 79 - HN ARG+ 110 3.704% * 0.0070% (0.03 0.02 0.02) = 0.007% QG2 THR 10 - HN ARG+ 110 3.704% * 0.0063% (0.03 0.02 0.02) = 0.006% HB3 LEU 31 - HN ARG+ 110 3.704% * 0.0039% (0.02 0.02 0.02) = 0.004% HB3 LEU 61 - HN ARG+ 110 3.704% * 0.0030% (0.01 0.02 0.02) = 0.003% QG LYS+ 21 - HN ARG+ 110 3.704% * 0.0027% (0.01 0.02 0.02) = 0.003% Peak 1794 (1.39, 8.38, 122.86 ppm): 24 chemical-shift based assignments, quality = 0.547, support = 0.998, residual support = 1.28: QG2 THR 10 - HN LEU 50 4.167% * 60.0529% (0.75 1.02 1.85) = 60.053% kept HG2 LYS+ 58 - HN LEU 50 4.167% * 16.7905% (0.12 1.81 0.89) = 16.791% kept HG2 LYS+ 58 - HN ASP- 104 4.167% * 7.5794% (0.10 0.97 0.27) = 7.579% kept HB2 ARG+ 74 - HN LEU 50 4.167% * 7.1394% (0.75 0.12 0.02) = 7.139% kept HG LEU 28 - HN LEU 50 4.167% * 1.5714% (0.26 0.08 0.02) = 1.571% kept HB2 ARG+ 74 - HN ASP- 104 4.167% * 1.0090% (0.64 0.02 0.02) = 1.009% kept QG LYS+ 119 - HN LEU 50 4.167% * 1.0046% (0.64 0.02 0.02) = 1.005% kept QG2 THR 10 - HN ASP- 104 4.167% * 0.9996% (0.63 0.02 0.02) = 1.000% QG LYS+ 119 - HN ASP- 104 4.167% * 0.8503% (0.54 0.02 0.02) = 0.850% QB ALA 65 - HN LEU 50 4.167% * 0.7295% (0.46 0.02 0.02) = 0.729% QB ALA 65 - HN ASP- 104 4.167% * 0.6175% (0.39 0.02 0.02) = 0.617% HG LEU 28 - HN ASP- 104 4.167% * 0.3473% (0.22 0.02 0.02) = 0.347% HG3 LYS+ 66 - HN LEU 50 4.167% * 0.2999% (0.19 0.02 0.37) = 0.300% HG2 LYS+ 66 - HN LEU 50 4.167% * 0.2678% (0.17 0.02 0.37) = 0.268% HG3 LYS+ 66 - HN ASP- 104 4.167% * 0.2538% (0.16 0.02 0.02) = 0.254% HG2 LYS+ 66 - HN ASP- 104 4.167% * 0.2267% (0.14 0.02 0.02) = 0.227% HB2 ARG+ 74 - HN ARG+ 110 4.167% * 0.0589% (0.04 0.02 0.02) = 0.059% QG2 THR 10 - HN ARG+ 110 4.167% * 0.0584% (0.04 0.02 0.02) = 0.058% QG LYS+ 119 - HN ARG+ 110 4.167% * 0.0497% (0.03 0.02 0.02) = 0.050% QB ALA 65 - HN ARG+ 110 4.167% * 0.0361% (0.02 0.02 0.02) = 0.036% HG LEU 28 - HN ARG+ 110 4.167% * 0.0203% (0.01 0.02 0.02) = 0.020% HG3 LYS+ 66 - HN ARG+ 110 4.167% * 0.0148% (0.01 0.02 0.02) = 0.015% HG2 LYS+ 66 - HN ARG+ 110 4.167% * 0.0132% (0.01 0.02 0.02) = 0.013% HG2 LYS+ 58 - HN ARG+ 110 4.167% * 0.0092% (0.01 0.02 0.02) = 0.009% Peak 1795 (9.78, 9.78, 127.35 ppm): 1 diagonal assignment: HN PHE 51 - HN PHE 51 (0.36) kept Peak 1796 (9.43, 9.78, 127.35 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1797 (8.79, 9.78, 127.35 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 3.24, residual support = 13.3: T HN ARG+ 78 - HN PHE 51 100.000% *100.0000% (0.25 10.00 3.24 13.29) = 100.000% kept Peak 1798 (8.36, 9.78, 127.35 ppm): 10 chemical-shift based assignments, quality = 0.216, support = 3.46, residual support = 18.0: HN LEU 50 - HN PHE 51 10.000% * 53.9434% (0.16 4.72 32.89) = 53.943% kept HN THR 11 - HN PHE 51 10.000% * 43.1234% (0.29 2.11 0.45) = 43.123% kept HN VAL 4 - HN PHE 51 10.000% * 1.4519% (0.25 0.08 1.39) = 1.452% kept HN ASP- 104 - HN PHE 51 10.000% * 0.4917% (0.35 0.02 0.02) = 0.492% HN ASN 88 - HN PHE 51 10.000% * 0.2480% (0.18 0.02 0.02) = 0.248% HN ASP- 105 - HN PHE 51 10.000% * 0.2480% (0.18 0.02 0.02) = 0.248% HN GLU- 3 - HN PHE 51 10.000% * 0.1912% (0.14 0.02 0.02) = 0.191% HN ASP- 112 - HN PHE 51 10.000% * 0.1008% (0.07 0.02 0.02) = 0.101% HN ASP- 83 - HN PHE 51 10.000% * 0.1008% (0.07 0.02 0.02) = 0.101% HN GLU- 101 - HN PHE 51 10.000% * 0.1008% (0.07 0.02 0.02) = 0.101% Peak 1799 (8.22, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.188, support = 4.16, residual support = 28.3: T HN ASP- 52 - HN PHE 51 20.000% * 97.8415% (0.19 10.00 4.24 28.92) = 97.842% kept HN ASP- 90 - HN PHE 51 20.000% * 1.7098% (0.07 1.00 0.93 0.02) = 1.710% kept HN ASP- 93 - HN PHE 51 20.000% * 0.1795% (0.35 1.00 0.02 0.02) = 0.179% HN THR 111 - HN PHE 51 20.000% * 0.1489% (0.29 1.00 0.02 0.02) = 0.149% HN ARG+ 115 - HN PHE 51 20.000% * 0.1203% (0.23 1.00 0.02 0.02) = 0.120% Peak 1800 (6.96, 9.78, 127.35 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 3.81, residual support = 6.99: QD TYR 77 - HN PHE 51 50.000% * 78.6764% (0.16 4.37 8.70) = 78.676% kept QD TYR 22 - HN PHE 51 50.000% * 21.3236% (0.11 1.72 0.70) = 21.324% kept Peak 1801 (6.71, 9.78, 127.35 ppm): 2 chemical-shift based assignments, quality = 0.24, support = 4.4, residual support = 62.6: QD PHE 51 - HN PHE 51 50.000% * 67.6733% (0.21 5.65 89.23) = 67.673% kept QD TYR 5 - HN PHE 51 50.000% * 32.3267% (0.31 1.76 6.82) = 32.327% kept Peak 1802 (5.22, 9.78, 127.35 ppm): 3 chemical-shift based assignments, quality = 0.34, support = 4.69, residual support = 32.5: O HA LEU 50 - HN PHE 51 33.333% * 98.7455% (0.34 10.0 4.74 32.89) = 98.745% kept HA ALA 81 - HN PHE 51 33.333% * 1.2338% (0.16 1.0 0.53 0.40) = 1.234% kept HA TYR 22 - HN PHE 51 33.333% * 0.0207% (0.07 1.0 0.02 0.70) = 0.021% Peak 1803 (4.85, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.314, support = 0.537, residual support = 5.03: HA THR 10 - HN PHE 51 20.000% * 43.9566% (0.31 0.63 10.79) = 43.957% kept HA ILE 79 - HN PHE 51 20.000% * 42.7942% (0.36 0.53 0.67) = 42.794% kept HA ASN 12 - HN PHE 51 20.000% * 10.7736% (0.15 0.32 0.02) = 10.774% kept HA ASP- 54 - HN PHE 51 20.000% * 1.4940% (0.33 0.02 0.02) = 1.494% kept HA ASP- 83 - HN PHE 51 20.000% * 0.9816% (0.22 0.02 0.02) = 0.982% Peak 1804 (5.13, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.284, support = 4.76, residual support = 84.5: O HA PHE 51 - HN PHE 51 25.000% * 94.5968% (0.29 10.0 4.95 89.23) = 94.597% kept HA LEU 7 - HN PHE 51 25.000% * 2.9704% (0.09 1.0 2.02 2.63) = 2.970% kept HA THR 11 - HN PHE 51 25.000% * 2.3707% (0.30 1.0 0.48 0.45) = 2.371% kept HA MET 46 - HN PHE 51 25.000% * 0.0622% (0.19 1.0 0.02 0.02) = 0.062% Peak 1805 (3.41, 9.78, 127.35 ppm): 1 chemical-shift based assignment, quality = 0.136, support = 2.06, residual support = 91.7: HA LEU 57 - HN PHE 51 100.000% *100.0000% (0.14 2.06 91.71) = 100.000% kept Peak 1806 (3.31, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.312, support = 0.931, residual support = 7.84: QB TYR 77 - HN PHE 51 25.000% * 53.6595% (0.33 1.26 8.70) = 53.660% kept HB2 HIS 80 - HN PHE 51 25.000% * 27.2783% (0.30 0.71 9.29) = 27.278% kept HD2 ARG+ 74 - HN PHE 51 25.000% * 11.7291% (0.35 0.26 3.38) = 11.729% kept HA ARG+ 74 - HN PHE 51 25.000% * 7.3331% (0.12 0.46 3.38) = 7.333% kept Peak 1807 (2.96, 9.78, 127.35 ppm): 9 chemical-shift based assignments, quality = 0.275, support = 4.78, residual support = 88.6: O HB2 PHE 51 - HN PHE 51 11.111% * 99.3416% (0.28 10.0 4.81 89.23) = 99.342% kept HB2 ASP- 55 - HN PHE 51 11.111% * 0.1288% (0.36 1.0 0.02 2.86) = 0.129% HG2 MET 26 - HN PHE 51 11.111% * 0.1230% (0.34 1.0 0.02 0.02) = 0.123% HB3 TYR 107 - HN PHE 51 11.111% * 0.1041% (0.29 1.0 0.02 0.02) = 0.104% HE3 LYS+ 58 - HN PHE 51 11.111% * 0.0684% (0.19 1.0 0.02 28.88) = 0.068% HE2 LYS+ 33 - HN PHE 51 11.111% * 0.0684% (0.19 1.0 0.02 0.02) = 0.068% HD3 LYS+ 33 - HN PHE 51 11.111% * 0.0684% (0.19 1.0 0.02 0.02) = 0.068% HB3 PHE 91 - HN PHE 51 11.111% * 0.0684% (0.19 1.0 0.02 0.02) = 0.068% HE3 LYS+ 32 - HN PHE 51 11.111% * 0.0289% (0.08 1.0 0.02 0.02) = 0.029% Peak 1808 (2.71, 9.78, 127.35 ppm): 4 chemical-shift based assignments, quality = 0.356, support = 4.84, residual support = 88.5: O HB3 PHE 51 - HN PHE 51 25.000% * 99.1560% (0.36 10.0 4.88 89.23) = 99.156% kept HB2 TYR 5 - HN PHE 51 25.000% * 0.7435% (0.09 1.0 0.60 6.82) = 0.744% HB2 ASP- 93 - HN PHE 51 25.000% * 0.0726% (0.26 1.0 0.02 0.02) = 0.073% HB2 ASP- 44 - HN PHE 51 25.000% * 0.0278% (0.10 1.0 0.02 0.02) = 0.028% Peak 1809 (1.79, 9.78, 127.35 ppm): 6 chemical-shift based assignments, quality = 0.165, support = 2.21, residual support = 12.3: QG2 THR 10 - HN PHE 51 16.667% * 48.1144% (0.09 3.80 10.79) = 48.114% kept HB3 LYS+ 66 - HN PHE 51 16.667% * 25.0630% (0.32 0.53 0.62) = 25.063% kept HB3 LYS+ 58 - HN PHE 51 16.667% * 24.1262% (0.16 1.05 28.88) = 24.126% kept QB GLU- 3 - HN PHE 51 16.667% * 1.0556% (0.36 0.02 0.02) = 1.056% kept HD2 LYS+ 20 - HN PHE 51 16.667% * 0.9157% (0.31 0.02 0.02) = 0.916% HB2 LEU 61 - HN PHE 51 16.667% * 0.7251% (0.25 0.02 0.02) = 0.725% Peak 1810 (0.72, 9.78, 127.35 ppm): 8 chemical-shift based assignments, quality = 0.213, support = 0.59, residual support = 19.3: QD1 LEU 57 - HN PHE 51 12.500% * 20.0257% (0.22 0.76 91.71) = 20.026% kept QD1 ILE 79 - HN PHE 51 12.500% * 16.2788% (0.22 0.62 0.67) = 16.279% kept QG2 VAL 73 - HN PHE 51 12.500% * 15.4824% (0.21 0.63 1.43) = 15.482% kept QG2 ILE 48 - HN PHE 51 12.500% * 13.8807% (0.18 0.66 1.86) = 13.881% kept QG1 VAL 4 - HN PHE 51 12.500% * 12.4028% (0.25 0.42 1.39) = 12.403% kept QD2 LEU 35 - HN PHE 51 12.500% * 11.8996% (0.21 0.49 0.02) = 11.900% kept QG2 VAL 4 - HN PHE 51 12.500% * 9.8588% (0.22 0.38 1.39) = 9.859% kept QG1 VAL 82 - HN PHE 51 12.500% * 0.1711% (0.07 0.02 0.02) = 0.171% Peak 1811 (0.86, 9.78, 127.35 ppm): 12 chemical-shift based assignments, quality = 0.321, support = 4.17, residual support = 24.4: QD1 LEU 50 - HN PHE 51 8.333% * 73.4204% (0.34 5.49 32.89) = 73.420% kept QD1 LEU 7 - HN PHE 51 8.333% * 8.6619% (0.28 0.80 2.63) = 8.662% kept QD2 LEU 37 - HN PHE 51 8.333% * 3.8152% (0.36 0.28 0.02) = 3.815% kept QD1 ILE 9 - HN PHE 51 8.333% * 3.7713% (0.26 0.37 0.02) = 3.771% kept QD1 LEU 68 - HN PHE 51 8.333% * 3.4212% (0.34 0.26 0.02) = 3.421% kept QG2 ILE 79 - HN PHE 51 8.333% * 3.1772% (0.11 0.73 0.67) = 3.177% kept QG2 ILE 9 - HN PHE 51 8.333% * 3.1500% (0.22 0.37 0.02) = 3.150% kept QG1 VAL 84 - HN PHE 51 8.333% * 0.1830% (0.23 0.02 0.02) = 0.183% QG2 VAL 39 - HN PHE 51 8.333% * 0.1601% (0.21 0.02 0.02) = 0.160% QG2 VAL 84 - HN PHE 51 8.333% * 0.0965% (0.12 0.02 0.02) = 0.096% QG1 VAL 114 - HN PHE 51 8.333% * 0.0873% (0.11 0.02 0.02) = 0.087% HG LEU 71 - HN PHE 51 8.333% * 0.0560% (0.07 0.02 0.02) = 0.056% Peak 1812 (1.25, 9.78, 127.35 ppm): 8 chemical-shift based assignments, quality = 0.232, support = 4.38, residual support = 17.4: HG LEU 50 - HN PHE 51 12.500% * 39.8869% (0.21 5.95 32.89) = 39.887% kept QG2 THR 10 - HN PHE 51 12.500% * 30.1922% (0.24 3.80 10.79) = 30.192% kept HG LEU 31 - HN PHE 51 12.500% * 27.4944% (0.28 3.04 3.74) = 27.494% kept HG13 ILE 79 - HN PHE 51 12.500% * 2.0377% (0.05 1.27 0.67) = 2.038% kept HB3 LEU 61 - HN PHE 51 12.500% * 0.2346% (0.36 0.02 0.02) = 0.235% QG2 THR 85 - HN PHE 51 12.500% * 0.0807% (0.12 0.02 0.02) = 0.081% QB ALA 116 - HN PHE 51 12.500% * 0.0414% (0.06 0.02 0.02) = 0.041% QG LYS+ 99 - HN PHE 51 12.500% * 0.0320% (0.05 0.02 0.02) = 0.032% Peak 1813 (1.37, 9.78, 127.35 ppm): 9 chemical-shift based assignments, quality = 0.329, support = 3.06, residual support = 8.71: QG2 THR 10 - HN PHE 51 11.111% * 76.4642% (0.34 3.80 10.79) = 76.464% kept HB3 LEU 7 - HN PHE 51 11.111% * 15.7293% (0.31 0.86 2.63) = 15.729% kept HG LEU 28 - HN PHE 51 11.111% * 3.7535% (0.35 0.18 0.02) = 3.753% kept HB2 LYS+ 20 - HN PHE 51 11.111% * 1.8673% (0.11 0.29 0.02) = 1.867% kept HB2 ARG+ 74 - HN PHE 51 11.111% * 1.2856% (0.06 0.35 3.38) = 1.286% kept QG LYS+ 109 - HN PHE 51 11.111% * 0.2736% (0.23 0.02 0.02) = 0.274% HG3 ARG+ 47 - HN PHE 51 11.111% * 0.2736% (0.23 0.02 0.02) = 0.274% QG LYS+ 119 - HN PHE 51 11.111% * 0.2225% (0.19 0.02 0.02) = 0.222% HB3 LEU 28 - HN PHE 51 11.111% * 0.1305% (0.11 0.02 0.02) = 0.131% Peak 1814 (1.07, 9.78, 127.35 ppm): 5 chemical-shift based assignments, quality = 0.216, support = 4.38, residual support = 27.2: HB3 LEU 50 - HN PHE 51 20.000% * 76.2469% (0.25 4.77 32.89) = 76.247% kept QG2 THR 10 - HN PHE 51 20.000% * 19.5669% (0.08 3.80 10.79) = 19.567% kept QB ALA 81 - HN PHE 51 20.000% * 2.7728% (0.36 0.12 0.40) = 2.773% kept HG3 LYS+ 32 - HN PHE 51 20.000% * 1.0933% (0.07 0.24 0.02) = 1.093% kept QD2 LEU 71 - HN PHE 51 20.000% * 0.3200% (0.25 0.02 0.02) = 0.320% Peak 1815 (0.87, 8.24, 118.83 ppm): 10 chemical-shift based assignments, quality = 0.883, support = 2.27, residual support = 1.65: QD1 LEU 50 - HN ASP- 52 10.000% * 75.7048% (0.98 2.89 2.17) = 75.705% kept QD1 LEU 7 - HN ASP- 52 10.000% * 7.1836% (0.98 0.27 0.02) = 7.184% kept QG2 VAL 38 - HN ASP- 52 10.000% * 5.5732% (0.31 0.68 0.02) = 5.573% kept QD1 LEU 68 - HN ASP- 52 10.000% * 4.5114% (0.69 0.25 0.02) = 4.511% kept QG1 VAL 84 - HN ASP- 52 10.000% * 2.7144% (0.34 0.30 0.02) = 2.714% kept QD1 ILE 9 - HN ASP- 52 10.000% * 1.9600% (0.41 0.18 0.02) = 1.960% kept QG2 ILE 9 - HN ASP- 52 10.000% * 1.4715% (0.31 0.18 0.02) = 1.472% kept QD2 LEU 37 - HN ASP- 52 10.000% * 0.4084% (0.76 0.02 0.02) = 0.408% QG1 VAL 114 - HN ASP- 52 10.000% * 0.3241% (0.61 0.02 0.02) = 0.324% QG2 VAL 39 - HN ASP- 52 10.000% * 0.1486% (0.28 0.02 0.02) = 0.149% Peak 1816 (0.72, 8.24, 118.83 ppm): 8 chemical-shift based assignments, quality = 0.602, support = 3.1, residual support = 10.7: QD1 LEU 57 - HN ASP- 52 12.500% * 59.7506% (0.61 4.63 17.74) = 59.751% kept QG1 VAL 4 - HN ASP- 52 12.500% * 16.0752% (0.69 1.10 0.25) = 16.075% kept QG2 VAL 4 - HN ASP- 52 12.500% * 11.4636% (0.61 0.89 0.25) = 11.464% kept QG2 ILE 48 - HN ASP- 52 12.500% * 5.9241% (0.49 0.57 0.02) = 5.924% kept QG2 VAL 73 - HN ASP- 52 12.500% * 5.4903% (0.57 0.46 0.02) = 5.490% kept QD2 LEU 35 - HN ASP- 52 12.500% * 0.9535% (0.57 0.08 0.02) = 0.954% QD1 ILE 79 - HN ASP- 52 12.500% * 0.2583% (0.61 0.02 0.02) = 0.258% QG1 VAL 82 - HN ASP- 52 12.500% * 0.0843% (0.20 0.02 0.02) = 0.084% Peak 1817 (0.84, 7.83, 105.77 ppm): 11 chemical-shift based assignments, quality = 0.625, support = 1.29, residual support = 0.765: HG LEU 71 - HN GLY 53 9.091% * 41.3692% (0.59 2.36 1.69) = 41.369% kept QG1 VAL 84 - HN GLY 53 9.091% * 15.0480% (0.77 0.66 0.21) = 15.048% kept QG2 VAL 84 - HN GLY 53 9.091% * 14.1923% (0.72 0.67 0.21) = 14.192% kept QD2 LEU 37 - HN GLY 53 9.091% * 7.4380% (0.53 0.47 0.02) = 7.438% kept QD1 LEU 50 - HN GLY 53 9.091% * 7.0510% (0.29 0.82 0.02) = 7.051% kept QD1 LEU 68 - HN GLY 53 9.091% * 4.4634% (0.59 0.25 0.02) = 4.463% kept QG2 ILE 9 - HN GLY 53 9.091% * 3.9765% (0.77 0.17 0.02) = 3.977% kept QD1 ILE 9 - HN GLY 53 9.091% * 3.8462% (0.75 0.17 0.02) = 3.846% kept QG2 VAL 39 - HN GLY 53 9.091% * 2.1130% (0.78 0.09 0.02) = 2.113% kept QG2 ILE 79 - HN GLY 53 9.091% * 0.4115% (0.70 0.02 0.02) = 0.412% QD1 LEU 7 - HN GLY 53 9.091% * 0.0908% (0.15 0.02 0.02) = 0.091% Peak 1818 (2.46, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.508, support = 1.71, residual support = 14.0: HB3 ASP- 54 - HN GLY 53 25.000% * 63.9874% (0.47 2.16 20.54) = 63.987% kept HB3 ASP- 83 - HN GLY 53 25.000% * 34.9013% (0.59 0.94 2.32) = 34.901% kept HB3 ASP- 90 - HN GLY 53 25.000% * 0.7453% (0.59 0.02 0.02) = 0.745% QB ASP- 15 - HN GLY 53 25.000% * 0.3660% (0.29 0.02 0.02) = 0.366% Peak 1819 (3.33, 7.83, 105.77 ppm): 4 chemical-shift based assignments, quality = 0.662, support = 1.83, residual support = 16.1: QB TYR 77 - HN GLY 53 25.000% * 95.1768% (0.67 1.92 16.94) = 95.177% kept HD2 ARG+ 74 - HN GLY 53 25.000% * 3.4764% (0.62 0.08 0.02) = 3.476% kept HA ARG+ 74 - HN GLY 53 25.000% * 0.9933% (0.67 0.02 0.02) = 0.993% HB2 HIS 80 - HN GLY 53 25.000% * 0.3534% (0.24 0.02 0.02) = 0.353% Peak 1820 (3.76, 8.08, 120.25 ppm): 4 chemical-shift based assignments, quality = 0.7, support = 4.07, residual support = 20.3: O HA2 GLY 53 - HN ASP- 54 25.000% * 98.6250% (0.70 10.0 4.12 20.54) = 98.625% kept HA2 GLY 53 - HN LEU 71 25.000% * 1.3083% (0.36 1.0 0.53 1.69) = 1.308% kept HA2 GLY 40 - HN ASP- 54 25.000% * 0.0443% (0.32 1.0 0.02 0.02) = 0.044% HA2 GLY 40 - HN LEU 71 25.000% * 0.0224% (0.16 1.0 0.02 0.29) = 0.022% Peak 1821 (4.84, 8.08, 120.25 ppm): 10 chemical-shift based assignments, quality = 0.443, support = 3.57, residual support = 23.4: O HA ASP- 54 - HN ASP- 54 10.000% * 92.8797% (0.46 10.0 3.80 24.94) = 92.880% kept HA ILE 79 - HN LEU 71 10.000% * 2.0987% (0.30 1.0 0.69 0.29) = 2.099% kept HA THR 10 - HN LEU 71 10.000% * 1.7664% (0.36 1.0 0.49 6.52) = 1.766% kept HA ASP- 83 - HN ASP- 54 10.000% * 1.6618% (0.22 1.0 0.75 1.95) = 1.662% kept HA ASP- 54 - HN LEU 71 10.000% * 1.1507% (0.23 1.0 0.49 3.53) = 1.151% kept HA THR 10 - HN ASP- 54 10.000% * 0.1436% (0.71 1.0 0.02 0.02) = 0.144% HA ILE 79 - HN ASP- 54 10.000% * 0.1199% (0.59 1.0 0.02 0.02) = 0.120% HA ASN 12 - HN ASP- 54 10.000% * 0.1043% (0.51 1.0 0.02 0.02) = 0.104% HA ASN 12 - HN LEU 71 10.000% * 0.0526% (0.26 1.0 0.02 0.02) = 0.053% HA ASP- 83 - HN LEU 71 10.000% * 0.0224% (0.11 1.0 0.02 0.02) = 0.022% Peak 1822 (2.71, 8.28, 118.51 ppm): 4 chemical-shift based assignments, quality = 0.781, support = 1.66, residual support = 2.45: HB3 PHE 51 - HN ASP- 55 25.000% * 85.2012% (0.86 1.88 2.86) = 85.201% kept HB2 TYR 5 - HN ASP- 55 25.000% * 6.3656% (0.22 0.56 0.21) = 6.366% kept HB2 ASP- 44 - HN ASP- 55 25.000% * 4.7298% (0.24 0.37 0.02) = 4.730% kept HB2 ASP- 93 - HN ASP- 55 25.000% * 3.7034% (0.63 0.11 0.02) = 3.703% kept Peak 1823 (2.09, 8.28, 118.51 ppm): 6 chemical-shift based assignments, quality = 0.706, support = 4.1, residual support = 10.1: HG3 GLN 56 - HN ASP- 55 16.667% * 63.7144% (0.82 4.81 12.37) = 63.714% kept HB2 LEU 28 - HN ASP- 55 16.667% * 18.9565% (0.75 1.56 0.68) = 18.956% kept HB2 GLN 56 - HN ASP- 55 16.667% * 16.9422% (0.24 4.35 12.37) = 16.942% kept HB VAL 43 - HN ASP- 55 16.667% * 0.2140% (0.66 0.02 0.02) = 0.214% HB2 LEU 31 - HN ASP- 55 16.667% * 0.0864% (0.27 0.02 0.02) = 0.086% HB VAL 38 - HN ASP- 55 16.667% * 0.0864% (0.27 0.02 0.02) = 0.086% Peak 1824 (1.92, 8.28, 118.51 ppm): 7 chemical-shift based assignments, quality = 0.809, support = 4.05, residual support = 11.1: HB3 GLN 56 - HN ASP- 55 14.286% * 88.9950% (0.86 4.46 12.37) = 88.995% kept HB2 LEU 71 - HN ASP- 55 14.286% * 7.2175% (0.30 1.05 0.95) = 7.218% kept QB GLU- 94 - HN ASP- 55 14.286% * 1.8651% (0.84 0.10 0.02) = 1.865% kept HB3 LYS+ 33 - HN ASP- 55 14.286% * 1.2383% (0.60 0.09 0.02) = 1.238% kept HB2 LYS+ 66 - HN ASP- 55 14.286% * 0.3613% (0.78 0.02 0.02) = 0.361% HB3 GLU- 19 - HN ASP- 55 14.286% * 0.2606% (0.56 0.02 0.02) = 0.261% QB GLU- 101 - HN ASP- 55 14.286% * 0.0622% (0.13 0.02 0.02) = 0.062% Peak 1825 (1.58, 8.32, 117.31 ppm): 11 chemical-shift based assignments, quality = 0.795, support = 3.04, residual support = 39.9: HB2 LEU 57 - HN GLN 56 9.091% * 70.2063% (0.85 4.15 56.30) = 70.206% kept QD LYS+ 58 - HN GLN 56 9.091% * 7.5771% (0.91 0.41 3.35) = 7.577% kept HB3 GLN 49 - HN GLN 56 9.091% * 7.2250% (0.48 0.75 0.24) = 7.225% kept HG3 LYS+ 34 - HN GLN 56 9.091% * 3.6458% (0.88 0.21 0.02) = 3.646% kept HB3 LEU 37 - HN GLN 56 9.091% * 3.2024% (0.23 0.70 0.31) = 3.202% kept QG2 THR 10 - HN GLN 56 9.091% * 3.0417% (0.72 0.21 0.02) = 3.042% kept HB3 LYS+ 58 - HN GLN 56 9.091% * 2.6184% (0.70 0.19 3.35) = 2.618% kept HG2 ARG+ 47 - HN GLN 56 9.091% * 1.7734% (0.91 0.10 0.02) = 1.773% kept QB ARG+ 115 - HN GLN 56 9.091% * 0.3534% (0.88 0.02 0.02) = 0.353% QD LYS+ 69 - HN GLN 56 9.091% * 0.1782% (0.45 0.02 0.02) = 0.178% QD LYS+ 66 - HN GLN 56 9.091% * 0.1782% (0.45 0.02 0.02) = 0.178% Peak 1826 (1.39, 8.32, 117.31 ppm): 7 chemical-shift based assignments, quality = 0.848, support = 1.05, residual support = 4.11: HB2 ARG+ 74 - HN GLN 56 14.286% * 75.1108% (0.90 1.32 5.47) = 75.111% kept QG2 THR 10 - HN GLN 56 14.286% * 11.9794% (0.90 0.21 0.02) = 11.979% kept QB ALA 65 - HN GLN 56 14.286% * 10.9790% (0.52 0.33 0.02) = 10.979% kept QG LYS+ 119 - HN GLN 56 14.286% * 1.0069% (0.80 0.02 0.02) = 1.007% kept HG LEU 28 - HN GLN 56 14.286% * 0.4357% (0.34 0.02 0.02) = 0.436% HG3 LYS+ 66 - HN GLN 56 14.286% * 0.2584% (0.20 0.02 0.02) = 0.258% HG2 LYS+ 66 - HN GLN 56 14.286% * 0.2297% (0.18 0.02 0.02) = 0.230% Peak 1827 (2.30, 6.87, 113.96 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.64, residual support = 185.9: O HG2 GLN 56 - HE22 GLN 56 100.000% *100.0000% (0.98 10.0 4.64 185.95) = 100.000% kept Peak 1828 (2.43, 8.32, 117.31 ppm): 2 chemical-shift based assignments, quality = 0.634, support = 0.823, residual support = 0.504: HB3 ASP- 83 - HN GLN 56 50.000% * 97.2060% (0.63 0.85 0.52) = 97.206% kept HG3 MET 26 - HN GLN 56 50.000% * 2.7940% (0.77 0.02 0.02) = 2.794% kept Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1829 (1.55, 8.83, 113.53 ppm): 11 chemical-shift based assignments, quality = 0.694, support = 4.03, residual support = 19.7: HG LEU 61 - HN THR 62 9.091% * 65.1772% (0.71 5.71 30.10) = 65.177% kept QG2 THR 10 - HN THR 62 9.091% * 13.4256% (0.75 1.11 0.39) = 13.426% kept HD3 LYS+ 20 - HN THR 62 9.091% * 9.9913% (0.71 0.88 0.11) = 9.991% kept HB3 LYS+ 58 - HN THR 62 9.091% * 7.7935% (0.56 0.87 0.02) = 7.794% kept HG2 ARG+ 47 - HN THR 62 9.091% * 1.2611% (0.20 0.40 0.02) = 1.261% kept QD LYS+ 69 - HN THR 62 9.091% * 1.0396% (0.81 0.08 0.02) = 1.040% kept HB3 LYS+ 69 - HN THR 62 9.091% * 1.0100% (0.79 0.08 0.02) = 1.010% kept HG3 LYS+ 34 - HN THR 62 9.091% * 0.1172% (0.36 0.02 0.02) = 0.117% QD LYS+ 58 - HN THR 62 9.091% * 0.0711% (0.22 0.02 0.02) = 0.071% QD LYS+ 118 - HN THR 62 9.091% * 0.0635% (0.20 0.02 0.02) = 0.063% QB ARG+ 115 - HN THR 62 9.091% * 0.0499% (0.15 0.02 0.02) = 0.050% Peak 1830 (1.16, 9.49, 128.40 ppm): 9 chemical-shift based assignments, quality = 0.812, support = 7.87, residual support = 106.6: HB3 LEU 57 - HN LYS+ 58 11.111% * 83.7300% (0.85 9.13 127.09) = 83.730% kept QG2 THR 10 - HN LYS+ 58 11.111% * 8.8594% (0.41 1.98 0.86) = 8.859% kept HG2 ARG+ 74 - HN LYS+ 58 11.111% * 6.8546% (0.97 0.65 1.86) = 6.855% kept QG2 THR 111 - HN LYS+ 58 11.111% * 0.2072% (0.96 0.02 0.13) = 0.207% HG3 ARG+ 78 - HN LYS+ 58 11.111% * 0.1418% (0.15 0.09 0.02) = 0.142% QG LYS+ 118 - HN LYS+ 58 11.111% * 0.0721% (0.33 0.02 0.02) = 0.072% QG2 THR 42 - HN LYS+ 58 11.111% * 0.0652% (0.30 0.02 0.02) = 0.065% HG13 ILE 48 - HN LYS+ 58 11.111% * 0.0370% (0.17 0.02 1.57) = 0.037% HB3 LEU 68 - HN LYS+ 58 11.111% * 0.0326% (0.15 0.02 1.31) = 0.033% Peak 1831 (4.84, 6.90, 104.17 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 1.06, residual support = 4.49: HA ASN 12 - HN GLY 59 20.000% * 74.8957% (0.22 1.33 5.82) = 74.896% kept HA THR 10 - HN GLY 59 20.000% * 22.3250% (0.30 0.29 0.57) = 22.325% kept HA ILE 79 - HN GLY 59 20.000% * 1.2963% (0.25 0.02 0.02) = 1.296% kept HA ASP- 54 - HN GLY 59 20.000% * 1.0040% (0.19 0.02 0.02) = 1.004% kept HA ASP- 83 - HN GLY 59 20.000% * 0.4790% (0.09 0.02 0.02) = 0.479% Peak 1832 (1.39, 7.66, 104.90 ppm): 7 chemical-shift based assignments, quality = 0.815, support = 1.57, residual support = 1.16: QG2 THR 10 - HN GLY 72 14.286% * 55.9669% (0.87 2.02 1.81) = 55.967% kept HB2 ARG+ 74 - HN GLY 72 14.286% * 33.1077% (0.87 1.19 0.44) = 33.108% kept HG LEU 28 - HN GLY 72 14.286% * 6.4910% (0.33 0.61 0.02) = 6.491% kept QB ALA 65 - HN GLY 72 14.286% * 3.3392% (0.50 0.21 0.02) = 3.339% kept HG3 LYS+ 66 - HN GLY 72 14.286% * 0.4922% (0.20 0.08 0.02) = 0.492% QG LYS+ 119 - HN GLY 72 14.286% * 0.4909% (0.77 0.02 0.02) = 0.491% HG2 LYS+ 66 - HN GLY 72 14.286% * 0.1120% (0.18 0.02 0.02) = 0.112% Peak 1833 (1.26, 7.66, 104.90 ppm): 9 chemical-shift based assignments, quality = 0.736, support = 1.93, residual support = 1.88: HG LEU 31 - HN GLY 72 11.111% * 36.7814% (0.82 2.54 1.34) = 36.781% kept HG LEU 50 - HN GLY 72 11.111% * 24.4144% (0.89 1.56 3.54) = 24.414% kept QG2 THR 10 - HN GLY 72 11.111% * 22.7492% (0.64 2.02 1.81) = 22.749% kept HB3 LEU 31 - HN GLY 72 11.111% * 8.3215% (0.30 1.56 1.34) = 8.322% kept QB ALA 116 - HN GLY 72 11.111% * 4.4839% (0.68 0.37 0.02) = 4.484% kept HG13 ILE 79 - HN GLY 72 11.111% * 2.6047% (0.61 0.24 0.02) = 2.605% kept QG LYS+ 21 - HN GLY 72 11.111% * 0.2889% (0.20 0.08 0.02) = 0.289% QG LYS+ 99 - HN GLY 72 11.111% * 0.2155% (0.61 0.02 0.02) = 0.215% HB3 LEU 61 - HN GLY 72 11.111% * 0.1406% (0.40 0.02 0.02) = 0.141% Peak 1834 (2.52, 7.99, 118.10 ppm): 4 chemical-shift based assignments, quality = 0.265, support = 3.03, residual support = 3.42: HB3 ASP- 63 - HN ALA 65 25.000% * 53.8708% (0.23 4.07 5.71) = 53.871% kept HB3 ASP- 30 - HN ALA 65 25.000% * 34.5688% (0.27 2.26 0.99) = 34.569% kept QB MET 96 - HN ALA 65 25.000% * 11.4204% (0.43 0.46 0.02) = 11.420% kept HB2 ASP- 90 - HN ALA 65 25.000% * 0.1400% (0.12 0.02 0.02) = 0.140% Peak 1835 (0.51, 7.99, 118.10 ppm): 1 chemical-shift based assignment, quality = 0.423, support = 4.3, residual support = 4.3: QD1 LEU 28 - HN ALA 65 100.000% *100.0000% (0.42 4.30 4.30) = 100.000% kept Peak 1836 (0.84, 7.99, 118.10 ppm): 11 chemical-shift based assignments, quality = 0.4, support = 0.57, residual support = 0.0983: QG2 ILE 9 - HN ALA 65 9.091% * 20.8106% (0.44 0.70 0.13) = 20.811% kept HG LEU 71 - HN ALA 65 9.091% * 20.1981% (0.33 0.89 0.15) = 20.198% kept QG2 ILE 79 - HN ALA 65 9.091% * 13.6372% (0.39 0.51 0.02) = 13.637% kept QG2 VAL 39 - HN ALA 65 9.091% * 13.1205% (0.44 0.44 0.02) = 13.120% kept QG2 VAL 84 - HN ALA 65 9.091% * 12.0770% (0.40 0.44 0.10) = 12.077% kept QG1 VAL 84 - HN ALA 65 9.091% * 10.4970% (0.43 0.36 0.10) = 10.497% kept QD1 ILE 9 - HN ALA 65 9.091% * 8.4591% (0.42 0.30 0.13) = 8.459% kept QD1 LEU 68 - HN ALA 65 9.091% * 0.4532% (0.33 0.02 0.18) = 0.453% QD2 LEU 37 - HN ALA 65 9.091% * 0.4074% (0.30 0.02 0.02) = 0.407% QD1 LEU 50 - HN ALA 65 9.091% * 0.2226% (0.16 0.02 0.02) = 0.223% QD1 LEU 7 - HN ALA 65 9.091% * 0.1174% (0.09 0.02 0.02) = 0.117% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1837 (3.84, 8.18, 110.89 ppm): 18 chemical-shift based assignments, quality = 0.359, support = 3.27, residual support = 15.5: O HA1 GLY 64 - HN GLY 64 5.556% * 93.2034% (0.35 10.0 3.48 16.59) = 93.203% kept HA1 GLY 64 - HN GLY 86 5.556% * 3.3164% (0.90 1.0 0.27 0.02) = 3.316% kept HA LEU 31 - HN GLY 86 5.556% * 2.1025% (0.27 1.0 0.58 0.22) = 2.103% kept QB SER 103 - HN GLY 86 5.556% * 0.2616% (0.97 1.0 0.02 0.02) = 0.262% HD2 PRO 17 - HN GLY 86 5.556% * 0.2616% (0.97 1.0 0.02 0.02) = 0.262% QB SER 113 - HN GLY 86 5.556% * 0.1590% (0.59 1.0 0.02 0.02) = 0.159% QB SER 103 - HN GLY 64 5.556% * 0.1007% (0.37 1.0 0.02 0.02) = 0.101% HD2 PRO 17 - HN GLY 64 5.556% * 0.1007% (0.37 1.0 0.02 0.02) = 0.101% QB SER 95 - HN GLY 86 5.556% * 0.0894% (0.33 1.0 0.02 0.02) = 0.089% HB THR 41 - HN GLY 86 5.556% * 0.0894% (0.33 1.0 0.02 0.02) = 0.089% HA VAL 39 - HN GLY 86 5.556% * 0.0729% (0.27 1.0 0.02 0.02) = 0.073% QB SER 113 - HN GLY 64 5.556% * 0.0612% (0.23 1.0 0.02 0.02) = 0.061% HA1 GLY 108 - HN GLY 86 5.556% * 0.0404% (0.15 1.0 0.02 0.02) = 0.040% QB SER 95 - HN GLY 64 5.556% * 0.0344% (0.13 1.0 0.02 0.02) = 0.034% HB THR 41 - HN GLY 64 5.556% * 0.0344% (0.13 1.0 0.02 0.02) = 0.034% HA VAL 39 - HN GLY 64 5.556% * 0.0281% (0.10 1.0 0.02 0.02) = 0.028% HA LEU 31 - HN GLY 64 5.556% * 0.0281% (0.10 1.0 0.02 0.02) = 0.028% HA1 GLY 108 - HN GLY 64 5.556% * 0.0156% (0.06 1.0 0.02 0.02) = 0.016% Peak 1838 (0.13, 8.24, 118.83 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.9, residual support = 17.7: QD2 LEU 57 - HN ASP- 52 100.000% *100.0000% (0.99 6.90 17.74) = 100.000% kept Peak 1839 (3.52, 7.38, 119.16 ppm): 1 chemical-shift based assignment, quality = 0.913, support = 3.09, residual support = 5.78: HA2 GLY 64 - HN LYS+ 66 100.000% *100.0000% (0.91 3.09 5.78) = 100.000% kept Peak 1840 (0.51, 7.38, 119.16 ppm): 1 chemical-shift based assignment, quality = 0.954, support = 2.64, residual support = 5.66: QD1 LEU 28 - HN LYS+ 66 100.000% *100.0000% (0.95 2.64 5.66) = 100.000% kept Peak 1841 (1.06, 8.69, 114.78 ppm): 4 chemical-shift based assignments, quality = 0.431, support = 5.31, residual support = 10.0: QD2 LEU 71 - HN SER 67 25.000% * 66.1284% (0.47 6.83 14.60) = 66.128% kept QB ALA 81 - HN SER 67 25.000% * 15.5862% (0.42 1.82 0.54) = 15.586% kept QG2 THR 10 - HN SER 67 25.000% * 9.4836% (0.10 4.49 2.81) = 9.484% kept HB3 LEU 50 - HN SER 67 25.000% * 8.8018% (0.47 0.91 0.43) = 8.802% kept Peak 1842 (0.83, 8.69, 114.78 ppm): 10 chemical-shift based assignments, quality = 0.406, support = 5.05, residual support = 12.0: HG LEU 71 - HN SER 67 10.000% * 63.9953% (0.47 6.79 14.60) = 63.995% kept QG2 ILE 79 - HN SER 67 10.000% * 10.0306% (0.42 1.20 0.14) = 10.031% kept QD1 LEU 68 - HN SER 67 10.000% * 9.5884% (0.10 4.86 27.19) = 9.588% kept QG2 VAL 84 - HN SER 67 10.000% * 5.8153% (0.40 0.73 0.02) = 5.815% kept QG2 ILE 9 - HN SER 67 10.000% * 5.0817% (0.26 0.97 0.02) = 5.082% kept QG2 VAL 39 - HN SER 67 10.000% * 3.7307% (0.28 0.66 0.02) = 3.731% kept QD1 ILE 9 - HN SER 67 10.000% * 1.5013% (0.21 0.37 0.02) = 1.501% kept QD2 LEU 61 - HN SER 67 10.000% * 0.1290% (0.32 0.02 0.02) = 0.129% QG1 VAL 84 - HN SER 67 10.000% * 0.0970% (0.24 0.02 0.02) = 0.097% QD2 LEU 37 - HN SER 67 10.000% * 0.0308% (0.08 0.02 0.02) = 0.031% Peak 1843 (0.60, 8.69, 114.78 ppm): 3 chemical-shift based assignments, quality = 0.417, support = 4.63, residual support = 24.9: QD2 LEU 68 - HN SER 67 33.333% * 91.3846% (0.42 5.04 27.19) = 91.385% kept QD1 LEU 35 - HN SER 67 33.333% * 5.8299% (0.50 0.27 0.02) = 5.830% kept QB ALA 24 - HN SER 67 33.333% * 2.7856% (0.17 0.38 0.20) = 2.786% kept Peak 1844 (2.93, 8.49, 117.89 ppm): 12 chemical-shift based assignments, quality = 0.623, support = 1.14, residual support = 3.1: HB2 ASP- 70 - HN LEU 68 8.333% * 23.7876% (0.53 1.76 3.52) = 23.788% kept HG2 MET 26 - HN LEU 68 8.333% * 21.6210% (0.42 2.02 9.33) = 21.621% kept HE3 LYS+ 58 - HN LEU 68 8.333% * 18.1146% (0.84 0.84 1.31) = 18.115% kept HB2 PHE 51 - HN LEU 68 8.333% * 8.5119% (0.64 0.52 0.02) = 8.512% kept HE2 LYS+ 33 - HN LEU 68 8.333% * 8.3760% (0.84 0.39 0.02) = 8.376% kept HD3 LYS+ 33 - HN LEU 68 8.333% * 6.7338% (0.84 0.31 0.02) = 6.734% kept HB3 PHE 16 - HN LEU 68 8.333% * 4.8237% (0.64 0.29 0.13) = 4.824% kept HB2 ASP- 30 - HN LEU 68 8.333% * 4.2728% (0.53 0.32 0.02) = 4.273% kept HB2 ASP- 63 - HN LEU 68 8.333% * 3.1383% (0.53 0.23 0.02) = 3.138% kept HB3 TYR 107 - HN LEU 68 8.333% * 0.3094% (0.61 0.02 0.02) = 0.309% HB2 ASP- 55 - HN LEU 68 8.333% * 0.1632% (0.32 0.02 0.02) = 0.163% HD3 ARG+ 74 - HN LEU 68 8.333% * 0.1476% (0.29 0.02 0.02) = 0.148% Peak 1845 (1.79, 8.49, 117.89 ppm): 6 chemical-shift based assignments, quality = 0.672, support = 2.57, residual support = 3.69: HB3 LYS+ 66 - HN LEU 68 16.667% * 59.4753% (0.84 3.11 5.42) = 59.475% kept HB3 LYS+ 58 - HN LEU 68 16.667% * 18.3179% (0.41 1.97 1.31) = 18.318% kept QG2 THR 10 - HN LEU 68 16.667% * 13.1278% (0.23 2.56 1.56) = 13.128% kept HD2 LYS+ 20 - HN LEU 68 16.667% * 6.2522% (0.81 0.34 0.41) = 6.252% kept HB2 LEU 61 - HN LEU 68 16.667% * 2.3996% (0.64 0.16 0.02) = 2.400% kept QB GLU- 3 - HN LEU 68 16.667% * 0.4271% (0.94 0.02 0.02) = 0.427% Peak 1846 (1.92, 8.49, 117.89 ppm): 7 chemical-shift based assignments, quality = 0.718, support = 2.87, residual support = 4.74: HB2 LYS+ 66 - HN LEU 68 14.286% * 70.4673% (0.84 3.45 5.42) = 70.467% kept HB2 LEU 71 - HN LEU 68 14.286% * 17.6740% (0.32 2.27 5.21) = 17.674% kept HB3 GLU- 19 - HN LEU 68 14.286% * 6.3364% (0.61 0.43 0.02) = 6.336% kept HB3 LYS+ 33 - HN LEU 68 14.286% * 4.5601% (0.64 0.29 0.02) = 4.560% kept HB3 GLN 56 - HN LEU 68 14.286% * 0.4519% (0.93 0.02 0.02) = 0.452% QB GLU- 94 - HN LEU 68 14.286% * 0.4400% (0.91 0.02 0.02) = 0.440% QB GLU- 101 - HN LEU 68 14.286% * 0.0703% (0.14 0.02 0.02) = 0.070% Peak 1847 (1.57, 8.49, 117.89 ppm): 13 chemical-shift based assignments, quality = 0.603, support = 2.46, residual support = 11.7: QG2 THR 10 - HN LEU 68 7.692% * 21.5136% (0.76 2.56 1.56) = 21.514% kept QD LYS+ 69 - HN LEU 68 7.692% * 21.1543% (0.75 2.55 32.73) = 21.154% kept HB3 LYS+ 58 - HN LEU 68 7.692% * 14.7142% (0.68 1.97 1.31) = 14.714% kept QD LYS+ 66 - HN LEU 68 7.692% * 11.1879% (0.21 4.85 5.42) = 11.188% kept HB3 LYS+ 69 - HN LEU 68 7.692% * 10.5377% (0.29 3.29 32.73) = 10.538% kept QD LYS+ 58 - HN LEU 68 7.692% * 10.0700% (0.78 1.16 1.31) = 10.070% kept HB3 GLN 49 - HN LEU 68 7.692% * 3.6610% (0.23 1.42 0.54) = 3.661% kept HG3 LYS+ 34 - HN LEU 68 7.692% * 2.7892% (0.91 0.28 0.02) = 2.789% kept HB2 LEU 57 - HN LEU 68 7.692% * 1.9509% (0.61 0.29 0.02) = 1.951% kept HD3 LYS+ 20 - HN LEU 68 7.692% * 1.1377% (0.21 0.49 0.41) = 1.138% kept HG LEU 61 - HN LEU 68 7.692% * 0.9671% (0.21 0.42 0.02) = 0.967% HG2 ARG+ 47 - HN LEU 68 7.692% * 0.1660% (0.75 0.02 0.02) = 0.166% QB ARG+ 115 - HN LEU 68 7.692% * 0.1505% (0.68 0.02 0.02) = 0.151% Peak 1848 (4.67, 8.45, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.742, support = 2.81, residual support = 10.9: HA SER 67 - HN LYS+ 69 16.667% * 61.8491% (0.76 3.95 17.49) = 61.849% kept HA LEU 61 - HN LYS+ 69 16.667% * 19.0011% (0.76 1.21 0.49) = 19.001% kept HA MET 18 - HN LYS+ 69 16.667% * 13.9306% (0.79 0.85 0.12) = 13.931% kept HA ARG+ 47 - HN LYS+ 69 16.667% * 3.4887% (0.52 0.32 0.02) = 3.489% kept HA PRO 17 - HN LYS+ 69 16.667% * 1.5149% (0.20 0.37 0.13) = 1.515% kept HA SER 27 - HN LYS+ 69 16.667% * 0.2156% (0.52 0.02 0.02) = 0.216% Peak 1849 (5.30, 8.45, 118.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1850 (1.42, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.636, support = 2.41, residual support = 2.05: HG2 LYS+ 66 - HN ASP- 70 12.500% * 32.4696% (0.65 3.24 2.76) = 32.470% kept HG3 LYS+ 66 - HN ASP- 70 12.500% * 28.3617% (0.65 2.80 2.76) = 28.362% kept QG2 THR 10 - HN ASP- 70 12.500% * 19.2142% (0.66 1.88 1.37) = 19.214% kept HG2 LYS+ 58 - HN ASP- 70 12.500% * 9.8283% (0.61 1.04 1.03) = 9.828% kept QB ALA 65 - HN ASP- 70 12.500% * 9.4693% (0.57 1.07 0.02) = 9.469% kept HG13 ILE 9 - HN ASP- 70 12.500% * 0.4092% (0.13 0.20 0.02) = 0.409% QB ALA 13 - HN ASP- 70 12.500% * 0.1709% (0.55 0.02 0.02) = 0.171% HB2 ARG+ 74 - HN ASP- 70 12.500% * 0.0768% (0.25 0.02 0.02) = 0.077% Peak 1851 (1.25, 8.26, 123.21 ppm): 8 chemical-shift based assignments, quality = 0.55, support = 1.54, residual support = 0.773: HG LEU 50 - HN ASP- 70 12.500% * 28.5222% (0.57 1.66 0.74) = 28.522% kept QG2 THR 10 - HN ASP- 70 12.500% * 25.9260% (0.46 1.88 1.37) = 25.926% kept HG LEU 31 - HN ASP- 70 12.500% * 25.8861% (0.65 1.33 0.36) = 25.886% kept HB3 LEU 61 - HN ASP- 70 12.500% * 19.1788% (0.53 1.21 0.60) = 19.179% kept QB ALA 116 - HN ASP- 70 12.500% * 0.1629% (0.27 0.02 0.02) = 0.163% QG LYS+ 99 - HN ASP- 70 12.500% * 0.1352% (0.22 0.02 0.02) = 0.135% HG13 ILE 79 - HN ASP- 70 12.500% * 0.1352% (0.22 0.02 0.02) = 0.135% QG2 THR 85 - HN ASP- 70 12.500% * 0.0536% (0.09 0.02 0.02) = 0.054% Peak 1852 (1.08, 8.26, 123.21 ppm): 7 chemical-shift based assignments, quality = 0.274, support = 3.96, residual support = 15.5: QD2 LEU 71 - HN ASP- 70 14.286% * 50.4199% (0.25 6.14 29.24) = 50.420% kept HG3 LYS+ 32 - HN ASP- 70 14.286% * 23.8321% (0.30 2.43 1.86) = 23.832% kept QG2 THR 10 - HN ASP- 70 14.286% * 9.7339% (0.16 1.88 1.37) = 9.734% kept HB3 LEU 50 - HN ASP- 70 14.286% * 7.4371% (0.25 0.91 0.74) = 7.437% kept QB ALA 81 - HN ASP- 70 14.286% * 7.3973% (0.59 0.38 1.11) = 7.397% kept QG2 THR 11 - HN ASP- 70 14.286% * 1.1031% (0.16 0.20 0.02) = 1.103% kept HG3 LYS+ 20 - HN ASP- 70 14.286% * 0.0766% (0.12 0.02 0.02) = 0.077% Peak 1853 (0.85, 8.26, 123.21 ppm): 11 chemical-shift based assignments, quality = 0.471, support = 3.95, residual support = 12.2: QD1 LEU 68 - HN ASP- 70 9.091% * 37.1784% (0.65 3.08 3.52) = 37.178% kept HG LEU 71 - HN ASP- 70 9.091% * 36.8444% (0.30 6.68 29.24) = 36.844% kept QD1 LEU 50 - HN ASP- 70 9.091% * 16.4413% (0.45 1.95 0.74) = 16.441% kept QG2 VAL 39 - HN ASP- 70 9.091% * 3.3570% (0.57 0.31 0.02) = 3.357% kept QD1 ILE 9 - HN ASP- 70 9.091% * 2.4001% (0.64 0.20 0.02) = 2.400% kept QG2 ILE 9 - HN ASP- 70 9.091% * 2.2304% (0.59 0.20 0.02) = 2.230% kept QD2 LEU 37 - HN ASP- 70 9.091% * 0.9028% (0.62 0.08 0.02) = 0.903% QG1 VAL 84 - HN ASP- 70 9.091% * 0.2271% (0.61 0.02 0.02) = 0.227% QG2 VAL 84 - HN ASP- 70 9.091% * 0.1592% (0.43 0.02 0.02) = 0.159% QG2 ILE 79 - HN ASP- 70 9.091% * 0.1492% (0.40 0.02 0.02) = 0.149% QD1 LEU 7 - HN ASP- 70 9.091% * 0.1103% (0.30 0.02 0.02) = 0.110% Peak 1854 (0.63, 8.26, 123.21 ppm): 3 chemical-shift based assignments, quality = 0.611, support = 2.28, residual support = 2.62: QB ALA 24 - HN ASP- 70 33.333% * 92.0119% (0.65 2.40 2.85) = 92.012% kept QD1 ILE 48 - HN ASP- 70 33.333% * 7.2407% (0.13 0.95 0.02) = 7.241% kept QD1 LEU 35 - HN ASP- 70 33.333% * 0.7474% (0.16 0.08 0.02) = 0.747% Peak 1855 (3.59, 8.26, 123.21 ppm): 4 chemical-shift based assignments, quality = 0.444, support = 2.1, residual support = 1.71: HA ALA 24 - HN ASP- 70 25.000% * 42.8143% (0.57 2.26 2.85) = 42.814% kept HA LYS+ 32 - HN ASP- 70 25.000% * 22.2504% (0.22 2.99 1.86) = 22.250% kept HA2 GLY 25 - HN ASP- 70 25.000% * 19.6699% (0.35 1.71 0.26) = 19.670% kept HD3 PRO 17 - HN ASP- 70 25.000% * 15.2654% (0.53 0.87 0.19) = 15.265% kept Peak 1856 (2.63, 8.45, 118.33 ppm): 9 chemical-shift based assignments, quality = 0.891, support = 3.73, residual support = 20.5: HB3 ASP- 70 - HN LYS+ 69 11.111% * 78.4783% (0.95 4.56 26.03) = 78.478% kept HE2 LYS+ 32 - HN LYS+ 69 11.111% * 12.1228% (0.91 0.74 0.57) = 12.123% kept HB3 ASP- 6 - HN LYS+ 69 11.111% * 5.8018% (0.41 0.79 0.02) = 5.802% kept QB ASP- 105 - HN LYS+ 69 11.111% * 2.7927% (0.30 0.51 0.02) = 2.793% kept QB MET 102 - HN LYS+ 69 11.111% * 0.3376% (0.93 0.02 0.02) = 0.338% QB ASN 29 - HN LYS+ 69 11.111% * 0.1737% (0.48 0.02 0.02) = 0.174% QE LYS+ 99 - HN LYS+ 69 11.111% * 0.1600% (0.44 0.02 0.02) = 0.160% HB3 ASP- 75 - HN LYS+ 69 11.111% * 0.0706% (0.20 0.02 0.02) = 0.071% QB ASP- 112 - HN LYS+ 69 11.111% * 0.0625% (0.17 0.02 0.02) = 0.062% Peak 1857 (1.25, 8.45, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.811, support = 1.32, residual support = 1.02: HG LEU 50 - HN LYS+ 69 12.500% * 29.6351% (0.86 1.43 2.38) = 29.635% kept QG2 THR 10 - HN LYS+ 69 12.500% * 28.5019% (0.69 1.71 0.58) = 28.502% kept HB3 LEU 61 - HN LYS+ 69 12.500% * 21.3159% (0.79 1.11 0.49) = 21.316% kept HG LEU 31 - HN LYS+ 69 12.500% * 19.9587% (0.97 0.85 0.24) = 19.959% kept QB ALA 116 - HN LYS+ 69 12.500% * 0.1969% (0.41 0.02 0.02) = 0.197% QG LYS+ 99 - HN LYS+ 69 12.500% * 0.1634% (0.34 0.02 0.02) = 0.163% HG13 ILE 79 - HN LYS+ 69 12.500% * 0.1634% (0.34 0.02 0.02) = 0.163% QG2 THR 85 - HN LYS+ 69 12.500% * 0.0648% (0.13 0.02 0.02) = 0.065% Peak 1858 (1.40, 7.70, 120.47 ppm): 9 chemical-shift based assignments, quality = 0.819, support = 2.75, residual support = 5.9: HB2 ARG+ 74 - HN VAL 73 11.111% * 66.7177% (0.87 3.80 8.46) = 66.718% kept QG2 THR 10 - HN VAL 73 11.111% * 16.8209% (0.91 0.92 1.51) = 16.821% kept QB ALA 65 - HN VAL 73 11.111% * 6.0688% (0.80 0.38 0.02) = 6.069% kept HG3 LYS+ 66 - HN VAL 73 11.111% * 4.2261% (0.45 0.47 0.02) = 4.226% kept HG2 LYS+ 66 - HN VAL 73 11.111% * 3.8926% (0.41 0.47 0.02) = 3.893% kept QB ALA 13 - HN VAL 73 11.111% * 1.2115% (0.23 0.26 0.02) = 1.212% kept QG LYS+ 119 - HN VAL 73 11.111% * 0.8786% (0.52 0.08 0.02) = 0.879% HG2 LYS+ 58 - HN VAL 73 11.111% * 0.1266% (0.31 0.02 0.21) = 0.127% HG LEU 28 - HN VAL 73 11.111% * 0.0573% (0.14 0.02 0.02) = 0.057% Peak 1859 (1.27, 7.70, 120.47 ppm): 11 chemical-shift based assignments, quality = 0.707, support = 1.28, residual support = 2.93: HG LEU 31 - HN VAL 73 9.091% * 30.7483% (0.59 2.18 4.08) = 30.748% kept HG LEU 50 - HN VAL 73 9.091% * 20.5899% (0.77 1.13 0.71) = 20.590% kept HG13 ILE 79 - HN VAL 73 9.091% * 19.5700% (0.87 0.95 4.94) = 19.570% kept QG2 THR 10 - HN VAL 73 9.091% * 14.8532% (0.68 0.92 1.51) = 14.853% kept HB3 LEU 31 - HN VAL 73 9.091% * 8.2697% (0.59 0.59 4.08) = 8.270% kept QB ALA 116 - HN VAL 73 9.091% * 5.0736% (0.90 0.24 0.02) = 5.074% kept QG LYS+ 99 - HN VAL 73 9.091% * 0.4129% (0.87 0.02 0.02) = 0.413% QG LYS+ 21 - HN VAL 73 9.091% * 0.2125% (0.45 0.02 0.02) = 0.212% QG LYS+ 92 - HN VAL 73 9.091% * 0.0972% (0.20 0.02 0.02) = 0.097% HG12 ILE 48 - HN VAL 73 9.091% * 0.0864% (0.18 0.02 0.02) = 0.086% HB3 LEU 61 - HN VAL 73 9.091% * 0.0864% (0.18 0.02 0.28) = 0.086% Peak 1860 (3.13, 7.66, 104.90 ppm): 2 chemical-shift based assignments, quality = 0.624, support = 2.33, residual support = 7.73: HB2 PHE 16 - HN GLY 72 50.000% * 50.9453% (0.84 1.54 2.71) = 50.945% kept HA VAL 73 - HN GLY 72 50.000% * 49.0547% (0.40 3.14 12.95) = 49.055% kept Peak 1861 (2.91, 7.66, 104.90 ppm): 8 chemical-shift based assignments, quality = 0.766, support = 2.98, residual support = 8.67: HB2 ASP- 70 - HN GLY 72 12.500% * 44.5179% (0.77 4.91 18.04) = 44.518% kept HB3 PHE 16 - HN GLY 72 12.500% * 18.9322% (0.68 2.37 2.71) = 18.932% kept HB2 ASP- 30 - HN GLY 72 12.500% * 10.6582% (0.77 1.18 0.30) = 10.658% kept HD3 ARG+ 74 - HN GLY 72 12.500% * 9.8824% (0.89 0.95 0.44) = 9.882% kept HE3 LYS+ 33 - HN GLY 72 12.500% * 9.3620% (0.77 1.03 0.48) = 9.362% kept HB2 ASP- 54 - HN GLY 72 12.500% * 4.2171% (0.80 0.45 0.17) = 4.217% kept HB2 ASP- 63 - HN GLY 72 12.500% * 2.3979% (0.77 0.26 0.02) = 2.398% kept HB3 TYR 100 - HN GLY 72 12.500% * 0.0322% (0.14 0.02 0.02) = 0.032% Peak 1862 (2.64, 7.66, 104.90 ppm): 6 chemical-shift based assignments, quality = 0.656, support = 4.28, residual support = 14.1: HB3 ASP- 70 - HN GLY 72 16.667% * 76.9287% (0.65 5.33 18.04) = 76.929% kept HE2 LYS+ 32 - HN GLY 72 16.667% * 15.7862% (0.71 0.99 1.33) = 15.786% kept QB ASP- 105 - HN GLY 72 16.667% * 5.4763% (0.80 0.31 0.02) = 5.476% kept HB2 ASP- 75 - HN GLY 72 16.667% * 1.2166% (0.25 0.22 0.02) = 1.217% kept QB MET 102 - HN GLY 72 16.667% * 0.3037% (0.68 0.02 0.02) = 0.304% QB ASP- 112 - HN GLY 72 16.667% * 0.2885% (0.65 0.02 0.02) = 0.289% Peak 1863 (2.64, 8.09, 120.34 ppm): 18 chemical-shift based assignments, quality = 0.643, support = 3.83, residual support = 19.6: HB3 ASP- 70 - HN LEU 71 5.556% * 65.5924% (0.67 5.36 29.24) = 65.592% kept HE2 LYS+ 32 - HN LEU 71 5.556% * 16.2121% (0.74 1.20 0.77) = 16.212% kept HB3 ASP- 70 - HN ASP- 54 5.556% * 9.0288% (0.49 1.01 3.46) = 9.029% kept QB ASP- 105 - HN LEU 71 5.556% * 4.4986% (0.83 0.30 0.02) = 4.499% kept HE2 LYS+ 32 - HN GLU- 8 5.556% * 2.3342% (0.17 0.77 0.99) = 2.334% kept QB MET 102 - HN ASP- 54 5.556% * 0.8144% (0.52 0.09 0.02) = 0.814% QB MET 102 - HN LEU 71 5.556% * 0.2575% (0.70 0.02 0.02) = 0.258% QB ASP- 112 - HN LEU 71 5.556% * 0.2447% (0.67 0.02 0.02) = 0.245% QB ASP- 105 - HN ASP- 54 5.556% * 0.2214% (0.60 0.02 0.02) = 0.221% HE2 LYS+ 32 - HN ASP- 54 5.556% * 0.1977% (0.54 0.02 0.02) = 0.198% QB ASP- 112 - HN ASP- 54 5.556% * 0.1793% (0.49 0.02 0.02) = 0.179% HB2 ASP- 75 - HN LEU 71 5.556% * 0.0937% (0.26 0.02 0.02) = 0.094% HB2 ASP- 75 - HN ASP- 54 5.556% * 0.0686% (0.19 0.02 0.02) = 0.069% QB ASP- 105 - HN GLU- 8 5.556% * 0.0679% (0.19 0.02 0.02) = 0.068% QB MET 102 - HN GLU- 8 5.556% * 0.0578% (0.16 0.02 0.02) = 0.058% HB3 ASP- 70 - HN GLU- 8 5.556% * 0.0550% (0.15 0.02 0.02) = 0.055% QB ASP- 112 - HN GLU- 8 5.556% * 0.0550% (0.15 0.02 0.02) = 0.055% HB2 ASP- 75 - HN GLU- 8 5.556% * 0.0210% (0.06 0.02 0.02) = 0.021% Peak 1864 (3.87, 7.66, 104.90 ppm): 11 chemical-shift based assignments, quality = 0.767, support = 2.08, residual support = 0.534: HA VAL 39 - HN GLY 72 9.091% * 24.1097% (0.89 2.72 1.15) = 24.110% kept HA LEU 68 - HN GLY 72 9.091% * 22.0958% (0.74 2.98 0.74) = 22.096% kept HB3 SER 67 - HN GLY 72 9.091% * 15.4479% (0.82 1.88 0.20) = 15.448% kept HA1 GLY 108 - HN GLY 72 9.091% * 12.1690% (0.86 1.42 0.20) = 12.169% kept HD2 PRO 17 - HN GLY 72 9.091% * 6.2529% (0.25 2.53 0.30) = 6.253% kept QB SER 95 - HN GLY 72 9.091% * 6.2291% (0.87 0.72 0.02) = 6.229% kept HB THR 41 - HN GLY 72 9.091% * 5.4723% (0.87 0.63 0.02) = 5.472% kept HB3 SER 45 - HN GLY 72 9.091% * 4.0455% (0.74 0.55 0.02) = 4.045% kept HA LYS+ 33 - HN GLY 72 9.091% * 2.9576% (0.27 1.08 0.48) = 2.958% kept HA VAL 38 - HN GLY 72 9.091% * 1.1809% (0.22 0.53 0.14) = 1.181% kept QB SER 103 - HN GLY 72 9.091% * 0.0395% (0.20 0.02 0.02) = 0.040% Peak 1865 (2.20, 8.26, 123.21 ppm): 13 chemical-shift based assignments, quality = 0.473, support = 2.56, residual support = 2.62: HG LEU 68 - HN ASP- 70 7.692% * 41.6985% (0.50 3.43 3.52) = 41.699% kept HB2 LEU 68 - HN ASP- 70 7.692% * 32.6733% (0.43 3.18 3.52) = 32.673% kept HG3 GLU- 36 - HN ASP- 70 7.692% * 7.1291% (0.62 0.47 0.02) = 7.129% kept HG2 PRO 23 - HN ASP- 70 7.692% * 5.2484% (0.37 0.58 0.02) = 5.248% kept HG2 GLU- 3 - HN ASP- 70 7.692% * 3.2446% (0.55 0.24 0.02) = 3.245% kept HG3 GLU- 3 - HN ASP- 70 7.692% * 3.2446% (0.55 0.24 0.02) = 3.245% kept QG GLU- 89 - HN ASP- 70 7.692% * 1.8344% (0.50 0.15 0.02) = 1.834% kept HG2 GLN 49 - HN ASP- 70 7.692% * 1.5947% (0.22 0.29 0.02) = 1.595% kept HB2 MET 26 - HN ASP- 70 7.692% * 1.1276% (0.50 0.09 0.02) = 1.128% kept HG3 GLU- 19 - HN ASP- 70 7.692% * 1.0962% (0.43 0.11 0.02) = 1.096% kept HB2 GLU- 36 - HN ASP- 70 7.692% * 0.7987% (0.10 0.33 0.02) = 0.799% QG GLU- 101 - HN ASP- 70 7.692% * 0.1673% (0.35 0.02 0.02) = 0.167% QG GLU- 98 - HN ASP- 70 7.692% * 0.1425% (0.30 0.02 0.02) = 0.143% Peak 1866 (1.39, 9.25, 110.90 ppm): 7 chemical-shift based assignments, quality = 0.829, support = 3.47, residual support = 3.22: HB2 ARG+ 74 - HN GLY 76 14.286% * 70.8664% (0.86 4.51 4.44) = 70.866% kept QG2 THR 10 - HN GLY 76 14.286% * 19.0905% (0.86 1.21 0.35) = 19.091% kept QG LYS+ 119 - HN GLY 76 14.286% * 6.7501% (0.76 0.49 0.02) = 6.750% kept HG LEU 28 - HN GLY 76 14.286% * 2.3090% (0.33 0.38 0.15) = 2.309% kept QB ALA 65 - HN GLY 76 14.286% * 0.8492% (0.49 0.09 0.02) = 0.849% HG3 LYS+ 66 - HN GLY 76 14.286% * 0.0713% (0.19 0.02 0.02) = 0.071% HG2 LYS+ 66 - HN GLY 76 14.286% * 0.0634% (0.17 0.02 0.02) = 0.063% Peak 1867 (1.39, 7.61, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.958, support = 3.89, residual support = 31.9: HB2 ARG+ 74 - HN TYR 77 14.286% * 62.5637% (0.98 5.06 49.73) = 62.564% kept QG2 THR 10 - HN TYR 77 14.286% * 29.1429% (0.98 2.35 2.74) = 29.143% kept QG LYS+ 119 - HN TYR 77 14.286% * 6.2012% (0.87 0.57 0.18) = 6.201% kept HG LEU 28 - HN TYR 77 14.286% * 1.8431% (0.37 0.39 0.60) = 1.843% kept QB ALA 65 - HN TYR 77 14.286% * 0.1429% (0.56 0.02 0.02) = 0.143% HG3 LYS+ 66 - HN TYR 77 14.286% * 0.0562% (0.22 0.02 0.02) = 0.056% HG2 LYS+ 66 - HN TYR 77 14.286% * 0.0500% (0.20 0.02 0.02) = 0.050% Peak 1868 (1.66, 7.61, 121.44 ppm): 11 chemical-shift based assignments, quality = 0.84, support = 3.09, residual support = 8.08: HB2 LEU 7 - HN TYR 77 9.091% * 37.3331% (0.83 4.04 9.65) = 37.333% kept HG LEU 7 - HN TYR 77 9.091% * 35.9612% (0.96 3.37 9.65) = 35.961% kept QG2 THR 10 - HN TYR 77 9.091% * 14.6344% (0.56 2.35 2.74) = 14.634% kept HB3 LYS+ 58 - HN TYR 77 9.091% * 3.6655% (1.00 0.33 16.43) = 3.666% kept QD LYS+ 99 - HN TYR 77 9.091% * 3.3055% (1.00 0.30 0.02) = 3.306% kept QD LYS+ 119 - HN TYR 77 9.091% * 2.1366% (0.56 0.34 0.18) = 2.137% kept QB LYS+ 118 - HN TYR 77 9.091% * 1.9120% (0.99 0.17 0.02) = 1.912% kept QD LYS+ 120 - HN TYR 77 9.091% * 0.8649% (0.45 0.17 0.02) = 0.865% QD LYS+ 92 - HN TYR 77 9.091% * 0.0910% (0.41 0.02 0.02) = 0.091% HB2 ARG+ 47 - HN TYR 77 9.091% * 0.0616% (0.28 0.02 1.20) = 0.062% HG2 LYS+ 34 - HN TYR 77 9.091% * 0.0342% (0.15 0.02 0.02) = 0.034% Peak 1869 (0.36, 7.61, 121.44 ppm): 2 chemical-shift based assignments, quality = 0.768, support = 5.43, residual support = 45.9: HB3 ARG+ 74 - HN TYR 77 50.000% * 89.3741% (0.83 5.77 49.73) = 89.374% kept QD2 LEU 31 - HN TYR 77 50.000% * 10.6259% (0.22 2.57 13.42) = 10.626% kept Peak 1870 (2.76, 7.61, 121.44 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 2.09, residual support = 1.14: HB2 TYR 5 - HN TYR 77 25.000% * 33.6325% (0.56 2.62 1.52) = 33.632% kept HG2 GLU- 36 - HN TYR 77 25.000% * 31.0353% (0.99 1.38 0.45) = 31.035% kept HB2 ASP- 6 - HN TYR 77 25.000% * 25.0648% (0.41 2.69 1.54) = 25.065% kept QB ASN 88 - HN TYR 77 25.000% * 10.2673% (0.45 1.01 1.01) = 10.267% kept Peak 1871 (2.64, 7.61, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.64, support = 1.74, residual support = 1.9: HE2 LYS+ 32 - HN TYR 77 16.667% * 34.1962% (0.80 1.49 0.45) = 34.196% kept HB2 ASP- 75 - HN TYR 77 16.667% * 28.4653% (0.28 3.57 6.07) = 28.465% kept QB MET 102 - HN TYR 77 16.667% * 14.4303% (0.76 0.66 0.02) = 14.430% kept HB3 ASP- 70 - HN TYR 77 16.667% * 13.7527% (0.72 0.66 0.12) = 13.753% kept QB ASP- 105 - HN TYR 77 16.667% * 8.7388% (0.89 0.34 0.02) = 8.739% kept QB ASP- 112 - HN TYR 77 16.667% * 0.4166% (0.72 0.02 0.02) = 0.417% Peak 1872 (3.11, 9.19, 127.38 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 3.97, residual support = 4.94: HA VAL 73 - HN ILE 79 100.000% *100.0000% (0.82 3.97 4.94) = 100.000% kept Peak 1873 (2.74, 9.19, 127.38 ppm): 3 chemical-shift based assignments, quality = 0.717, support = 3.42, residual support = 2.38: HB2 TYR 5 - HN ILE 79 33.333% * 69.0649% (0.89 3.82 3.19) = 69.065% kept HG2 GLU- 36 - HN ILE 79 33.333% * 20.3823% (0.40 2.51 0.55) = 20.382% kept HB3 PHE 51 - HN ILE 79 33.333% * 10.5529% (0.20 2.61 0.67) = 10.553% kept Peak 1874 (2.02, 9.24, 128.32 ppm): 14 chemical-shift based assignments, quality = 0.578, support = 5.27, residual support = 24.3: HB ILE 79 - HN HIS 80 7.143% * 71.3588% (0.66 6.70 24.56) = 71.359% kept HB ILE 9 - HN HIS 80 7.143% * 12.1132% (0.36 2.12 0.89) = 12.113% kept HG3 GLN 49 - HN HIS 80 7.143% * 10.7706% (0.33 2.04 61.80) = 10.771% kept QB LYS+ 99 - HN HIS 80 7.143% * 3.8296% (0.66 0.36 0.02) = 3.830% kept HB2 GLU- 19 - HN HIS 80 7.143% * 0.5637% (0.19 0.19 0.02) = 0.564% HB VAL 114 - HN HIS 80 7.143% * 0.2056% (0.64 0.02 0.02) = 0.206% HG3 GLU- 60 - HN HIS 80 7.143% * 0.2006% (0.63 0.02 0.02) = 0.201% QB MET 18 - HN HIS 80 7.143% * 0.1949% (0.61 0.02 0.02) = 0.195% HG3 MET 46 - HN HIS 80 7.143% * 0.1661% (0.52 0.02 0.02) = 0.166% HB VAL 97 - HN HIS 80 7.143% * 0.1661% (0.52 0.02 0.02) = 0.166% HB3 LYS+ 34 - HN HIS 80 7.143% * 0.1493% (0.47 0.02 0.02) = 0.149% QG MET 96 - HN HIS 80 7.143% * 0.1493% (0.47 0.02 0.02) = 0.149% QG MET 102 - HN HIS 80 7.143% * 0.0893% (0.28 0.02 0.02) = 0.089% HB3 MET 26 - HN HIS 80 7.143% * 0.0430% (0.13 0.02 0.02) = 0.043% Peak 1875 (1.80, 9.24, 128.32 ppm): 9 chemical-shift based assignments, quality = 0.319, support = 2.02, residual support = 5.0: HB3 LYS+ 66 - HN HIS 80 11.111% * 38.7731% (0.41 2.31 2.90) = 38.773% kept QG2 THR 10 - HN HIS 80 11.111% * 21.4310% (0.15 3.44 16.44) = 21.431% kept HB3 LYS+ 58 - HN HIS 80 11.111% * 17.5533% (0.27 1.61 1.92) = 17.553% kept HD2 LYS+ 20 - HN HIS 80 11.111% * 8.3910% (0.38 0.53 0.17) = 8.391% kept HB3 MET 46 - HN HIS 80 11.111% * 6.8749% (0.23 0.73 0.02) = 6.875% kept QB GLU- 3 - HN HIS 80 11.111% * 5.1996% (0.59 0.22 0.02) = 5.200% kept HG LEU 35 - HN HIS 80 11.111% * 1.4593% (0.13 0.27 0.02) = 1.459% kept HB2 LEU 61 - HN HIS 80 11.111% * 0.2082% (0.25 0.02 0.02) = 0.208% HB2 LEU 35 - HN HIS 80 11.111% * 0.1098% (0.13 0.02 0.02) = 0.110% Peak 1876 (1.60, 9.24, 128.32 ppm): 13 chemical-shift based assignments, quality = 0.566, support = 3.07, residual support = 24.1: HB3 GLN 49 - HN HIS 80 7.692% * 31.0859% (0.61 3.74 61.80) = 31.086% kept QD LYS+ 66 - HN HIS 80 7.692% * 27.3364% (0.63 3.19 2.90) = 27.336% kept QG2 THR 10 - HN HIS 80 7.692% * 23.1090% (0.49 3.44 16.44) = 23.109% kept HB3 LYS+ 58 - HN HIS 80 7.692% * 13.1502% (0.60 1.61 1.92) = 13.150% kept HB2 LEU 57 - HN HIS 80 7.692% * 3.4631% (0.33 0.77 1.76) = 3.463% kept QD LYS+ 58 - HN HIS 80 7.692% * 1.3551% (0.21 0.47 1.92) = 1.355% kept HB3 LEU 37 - HN HIS 80 7.692% * 0.1850% (0.68 0.02 0.02) = 0.185% QB ARG+ 115 - HN HIS 80 7.692% * 0.0762% (0.28 0.02 0.02) = 0.076% HB VAL 73 - HN HIS 80 7.692% * 0.0696% (0.25 0.02 1.34) = 0.070% HG2 ARG+ 47 - HN HIS 80 7.692% * 0.0632% (0.23 0.02 0.02) = 0.063% HD3 LYS+ 34 - HN HIS 80 7.692% * 0.0413% (0.15 0.02 0.02) = 0.041% HG2 LYS+ 34 - HN HIS 80 7.692% * 0.0325% (0.12 0.02 0.02) = 0.032% HG3 LYS+ 34 - HN HIS 80 7.692% * 0.0325% (0.12 0.02 0.02) = 0.032% Peak 1877 (1.44, 9.24, 128.32 ppm): 8 chemical-shift based assignments, quality = 0.506, support = 2.99, residual support = 9.86: QG2 THR 10 - HN HIS 80 12.500% * 34.1075% (0.68 3.44 16.44) = 34.107% kept HG13 ILE 9 - HN HIS 80 12.500% * 17.1409% (0.66 1.76 0.89) = 17.141% kept HG12 ILE 79 - HN HIS 80 12.500% * 14.1629% (0.17 5.72 24.56) = 14.163% kept HG2 ARG+ 78 - HN HIS 80 12.500% * 13.4228% (0.63 1.47 0.25) = 13.423% kept HG2 LYS+ 66 - HN HIS 80 12.500% * 9.8412% (0.25 2.64 2.90) = 9.841% kept HG3 LYS+ 66 - HN HIS 80 12.500% * 8.9162% (0.23 2.63 2.90) = 8.916% kept HG2 LYS+ 58 - HN HIS 80 12.500% * 2.2882% (0.33 0.47 1.92) = 2.288% kept QB ALA 13 - HN HIS 80 12.500% * 0.1204% (0.41 0.02 3.92) = 0.120% Peak 1878 (1.09, 9.24, 128.32 ppm): 6 chemical-shift based assignments, quality = 0.291, support = 2.75, residual support = 23.4: QB ALA 81 - HN HIS 80 16.667% * 38.7719% (0.21 3.99 46.30) = 38.772% kept QG2 THR 10 - HN HIS 80 16.667% * 29.0316% (0.18 3.44 16.44) = 29.032% kept HG3 LYS+ 20 - HN HIS 80 16.667% * 19.6517% (0.49 0.86 0.17) = 19.652% kept QG2 THR 11 - HN HIS 80 16.667% * 5.5842% (0.57 0.21 10.57) = 5.584% kept HG3 LYS+ 32 - HN HIS 80 16.667% * 3.7048% (0.66 0.12 0.02) = 3.705% kept HB3 LYS+ 20 - HN HIS 80 16.667% * 3.2558% (0.12 0.59 0.17) = 3.256% kept Peak 1879 (2.26, 8.69, 131.78 ppm): 5 chemical-shift based assignments, quality = 0.91, support = 2.87, residual support = 4.5: HB2 GLN 49 - HN ALA 81 20.000% * 36.7557% (0.91 3.42 8.77) = 36.756% kept HB3 TYR 22 - HN ALA 81 20.000% * 29.8092% (0.94 2.69 1.97) = 29.809% kept HB VAL 84 - HN ALA 81 20.000% * 29.5969% (0.94 2.67 2.30) = 29.597% kept HG2 GLU- 19 - HN ALA 81 20.000% * 2.1531% (0.79 0.23 0.15) = 2.153% kept HG2 MET 46 - HN ALA 81 20.000% * 1.6850% (0.16 0.86 0.21) = 1.685% kept Peak 1880 (2.02, 8.69, 131.78 ppm): 14 chemical-shift based assignments, quality = 0.782, support = 3.47, residual support = 3.93: HB ILE 79 - HN ALA 81 7.143% * 62.1983% (0.92 4.55 4.82) = 62.198% kept HB ILE 9 - HN ALA 81 7.143% * 20.2025% (0.49 2.75 2.12) = 20.202% kept HG3 GLN 49 - HN ALA 81 7.143% * 5.6090% (0.46 0.83 8.77) = 5.609% kept HG3 MET 46 - HN ALA 81 7.143% * 5.5619% (0.72 0.52 0.21) = 5.562% kept QB LYS+ 99 - HN ALA 81 7.143% * 3.3116% (0.92 0.24 0.02) = 3.312% kept HG3 GLU- 60 - HN ALA 81 7.143% * 1.5025% (0.87 0.12 0.02) = 1.502% kept HB2 GLU- 19 - HN ALA 81 7.143% * 0.3336% (0.26 0.09 0.15) = 0.334% HB VAL 114 - HN ALA 81 7.143% * 0.2639% (0.89 0.02 0.02) = 0.264% QB MET 18 - HN ALA 81 7.143% * 0.2502% (0.84 0.02 0.02) = 0.250% HB VAL 97 - HN ALA 81 7.143% * 0.2132% (0.72 0.02 0.02) = 0.213% HB3 LYS+ 34 - HN ALA 81 7.143% * 0.1917% (0.65 0.02 0.02) = 0.192% QG MET 96 - HN ALA 81 7.143% * 0.1917% (0.65 0.02 0.02) = 0.192% QG MET 102 - HN ALA 81 7.143% * 0.1147% (0.39 0.02 0.02) = 0.115% HB3 MET 26 - HN ALA 81 7.143% * 0.0552% (0.19 0.02 0.02) = 0.055% Peak 1881 (1.84, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.586, support = 2.25, residual support = 5.97: HB2 LEU 50 - HN ALA 81 9.091% * 22.0076% (0.94 1.10 1.84) = 22.008% kept QG2 THR 10 - HN ALA 81 9.091% * 20.9371% (0.15 6.58 20.14) = 20.937% kept HB VAL 82 - HN ALA 81 9.091% * 19.2427% (0.53 1.69 6.77) = 19.243% kept HG2 LYS+ 32 - HN ALA 81 9.091% * 16.8925% (0.93 0.85 0.14) = 16.893% kept HB3 LYS+ 58 - HN ALA 81 9.091% * 6.9015% (0.20 1.59 0.13) = 6.902% kept QB LYS+ 32 - HN ALA 81 9.091% * 5.9547% (0.53 0.52 0.14) = 5.955% kept HG LEU 35 - HN ALA 81 9.091% * 4.4855% (0.65 0.33 0.02) = 4.486% kept HB3 MET 46 - HN ALA 81 9.091% * 3.0022% (0.46 0.31 0.21) = 3.002% kept HB2 LEU 35 - HN ALA 81 9.091% * 0.2756% (0.65 0.02 0.02) = 0.276% HG3 PRO 17 - HN ALA 81 9.091% * 0.2111% (0.49 0.02 0.02) = 0.211% HB2 LYS+ 58 - HN ALA 81 9.091% * 0.0893% (0.21 0.02 0.13) = 0.089% Peak 1882 (1.43, 8.69, 131.78 ppm): 8 chemical-shift based assignments, quality = 0.804, support = 4.4, residual support = 11.7: QG2 THR 10 - HN ALA 81 12.500% * 51.6715% (0.94 6.58 20.14) = 51.671% kept HG13 ILE 9 - HN ALA 81 12.500% * 18.3742% (0.72 3.06 2.12) = 18.374% kept HG2 LYS+ 66 - HN ALA 81 12.500% * 9.7653% (0.65 1.81 4.84) = 9.765% kept HG3 LYS+ 66 - HN ALA 81 12.500% * 9.2344% (0.61 1.82 4.84) = 9.234% kept HG2 ARG+ 78 - HN ALA 81 12.500% * 5.9752% (0.61 1.18 0.02) = 5.975% kept QB ALA 13 - HN ALA 81 12.500% * 3.2001% (0.84 0.45 0.02) = 3.200% kept QB ALA 65 - HN ALA 81 12.500% * 1.6535% (0.26 0.76 0.02) = 1.654% kept HG2 LYS+ 58 - HN ALA 81 12.500% * 0.1258% (0.75 0.02 0.13) = 0.126% Peak 1883 (1.27, 8.69, 131.78 ppm): 11 chemical-shift based assignments, quality = 0.736, support = 4.13, residual support = 9.82: QG2 THR 10 - HN ALA 81 9.091% * 39.1821% (0.70 6.58 20.14) = 39.182% kept HG13 ILE 79 - HN ALA 81 9.091% * 29.1015% (0.89 3.83 4.82) = 29.101% kept HG LEU 31 - HN ALA 81 9.091% * 10.4620% (0.61 2.01 2.01) = 10.462% kept HG LEU 50 - HN ALA 81 9.091% * 9.5778% (0.79 1.43 1.84) = 9.578% kept HB3 LEU 31 - HN ALA 81 9.091% * 4.7543% (0.61 0.91 2.01) = 4.754% kept QG LYS+ 21 - HN ALA 81 9.091% * 3.3367% (0.46 0.85 0.02) = 3.337% kept QG LYS+ 99 - HN ALA 81 9.091% * 2.0860% (0.89 0.27 0.02) = 2.086% kept HG12 ILE 48 - HN ALA 81 9.091% * 1.2746% (0.19 0.80 3.60) = 1.275% kept QB ALA 116 - HN ALA 81 9.091% * 0.1575% (0.92 0.02 0.02) = 0.157% QG LYS+ 92 - HN ALA 81 9.091% * 0.0358% (0.21 0.02 0.02) = 0.036% HB3 LEU 61 - HN ALA 81 9.091% * 0.0318% (0.19 0.02 0.02) = 0.032% Peak 1884 (2.22, 8.62, 118.62 ppm): 5 chemical-shift based assignments, quality = 0.721, support = 2.02, residual support = 5.58: HG2 MET 46 - HN VAL 82 20.000% * 52.7946% (0.61 2.80 8.67) = 52.795% kept HG2 GLN 49 - HN VAL 82 20.000% * 37.2224% (0.88 1.37 2.70) = 37.222% kept HG2 PRO 23 - HN VAL 82 20.000% * 9.2599% (0.77 0.39 0.02) = 9.260% kept QG GLU- 94 - HN VAL 82 20.000% * 0.4766% (0.77 0.02 0.02) = 0.477% HG3 GLU- 36 - HN VAL 82 20.000% * 0.2464% (0.40 0.02 0.02) = 0.246% Peak 1885 (1.48, 8.62, 118.62 ppm): 7 chemical-shift based assignments, quality = 0.615, support = 2.23, residual support = 10.3: HB3 ARG+ 47 - HN VAL 82 14.286% * 47.6354% (0.50 3.79 21.51) = 47.635% kept HB2 LYS+ 21 - HN VAL 82 14.286% * 24.0847% (0.89 1.09 0.25) = 24.085% kept QG2 THR 10 - HN VAL 82 14.286% * 11.3294% (0.87 0.52 0.02) = 11.329% kept HG12 ILE 9 - HN VAL 82 14.286% * 6.1327% (0.33 0.74 0.15) = 6.133% kept HB3 LYS+ 58 - HN VAL 82 14.286% * 4.8159% (0.22 0.86 0.47) = 4.816% kept HG12 ILE 79 - HN VAL 82 14.286% * 4.2215% (0.54 0.31 0.02) = 4.222% kept QG LYS+ 33 - HN VAL 82 14.286% * 1.7804% (0.61 0.12 0.02) = 1.780% kept Peak 1886 (2.00, 8.65, 123.02 ppm): 11 chemical-shift based assignments, quality = 0.688, support = 2.19, residual support = 9.27: HG3 MET 46 - HN VAL 84 9.091% * 55.2078% (0.57 3.40 16.27) = 55.208% kept HB3 MET 26 - HN VAL 84 9.091% * 20.2693% (0.87 0.81 1.08) = 20.269% kept HB2 GLU- 19 - HN VAL 84 9.091% * 18.8010% (0.88 0.75 0.37) = 18.801% kept HB ILE 9 - HN VAL 84 9.091% * 4.0435% (0.76 0.19 0.02) = 4.043% kept QG MET 102 - HN VAL 84 9.091% * 0.4753% (0.83 0.02 0.02) = 0.475% HB3 LYS+ 34 - HN VAL 84 9.091% * 0.3649% (0.64 0.02 0.02) = 0.365% HG2 PRO 17 - HN VAL 84 9.091% * 0.3251% (0.57 0.02 0.02) = 0.325% HG3 GLU- 60 - HN VAL 84 9.091% * 0.2253% (0.40 0.02 0.02) = 0.225% HB2 LYS+ 33 - HN VAL 84 9.091% * 0.1119% (0.20 0.02 0.02) = 0.112% QB LYS+ 99 - HN VAL 84 9.091% * 0.0880% (0.15 0.02 0.02) = 0.088% HB ILE 79 - HN VAL 84 9.091% * 0.0880% (0.15 0.02 0.02) = 0.088% Peak 1887 (1.84, 8.65, 123.02 ppm): 11 chemical-shift based assignments, quality = 0.425, support = 3.59, residual support = 12.5: HB3 MET 46 - HN VAL 84 9.091% * 69.3642% (0.43 4.64 16.27) = 69.364% kept HB VAL 82 - HN VAL 84 9.091% * 24.7653% (0.50 1.42 5.09) = 24.765% kept QG2 THR 10 - HN VAL 84 9.091% * 2.8640% (0.14 0.59 0.02) = 2.864% kept HB2 LEU 50 - HN VAL 84 9.091% * 0.6130% (0.88 0.02 0.02) = 0.613% HG2 LYS+ 32 - HN VAL 84 9.091% * 0.6089% (0.87 0.02 0.02) = 0.609% HG LEU 35 - HN VAL 84 9.091% * 0.4220% (0.61 0.02 0.02) = 0.422% HB2 LEU 35 - HN VAL 84 9.091% * 0.4220% (0.61 0.02 0.02) = 0.422% QB LYS+ 32 - HN VAL 84 9.091% * 0.3478% (0.50 0.02 0.02) = 0.348% HG3 PRO 17 - HN VAL 84 9.091% * 0.3232% (0.46 0.02 0.02) = 0.323% HB2 LYS+ 58 - HN VAL 84 9.091% * 0.1368% (0.20 0.02 0.02) = 0.137% HB3 LYS+ 58 - HN VAL 84 9.091% * 0.1329% (0.19 0.02 0.02) = 0.133% Peak 1888 (4.19, 8.21, 110.69 ppm): 12 chemical-shift based assignments, quality = 0.153, support = 2.7, residual support = 15.0: O HA THR 85 - HN GLY 86 8.333% * 96.9982% (0.16 10.0 2.70 15.40) = 96.998% kept HA VAL 84 - HN GLY 86 8.333% * 2.5638% (0.03 1.0 3.01 2.75) = 2.564% kept HA1 GLY 76 - HN GLY 86 8.333% * 0.0897% (0.15 1.0 0.02 0.02) = 0.090% HA THR 2 - HN GLY 86 8.333% * 0.0872% (0.14 1.0 0.02 0.02) = 0.087% HA GLU- 89 - HN GLY 86 8.333% * 0.0365% (0.06 1.0 0.02 0.02) = 0.036% HA LYS+ 92 - HN GLY 86 8.333% * 0.0365% (0.06 1.0 0.02 0.02) = 0.036% HA LYS+ 99 - HN GLY 86 8.333% * 0.0365% (0.06 1.0 0.02 0.02) = 0.036% HA LEU 37 - HN GLY 86 8.333% * 0.0365% (0.06 1.0 0.02 0.02) = 0.036% HB THR 2 - HN GLY 86 8.333% * 0.0365% (0.06 1.0 0.02 0.02) = 0.036% HB THR 14 - HN GLY 86 8.333% * 0.0300% (0.05 1.0 0.02 0.02) = 0.030% HA LYS+ 118 - HN GLY 86 8.333% * 0.0270% (0.04 1.0 0.02 0.02) = 0.027% HA GLU- 98 - HN GLY 86 8.333% * 0.0216% (0.04 1.0 0.02 0.02) = 0.022% Peak 1889 (4.77, 8.21, 110.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1890 (1.22, 8.21, 110.69 ppm): 3 chemical-shift based assignments, quality = 0.148, support = 3.33, residual support = 13.5: QG2 THR 85 - HN GLY 86 33.333% * 87.6366% (0.16 3.69 15.40) = 87.637% kept QG2 THR 10 - HN GLY 86 33.333% * 11.7461% (0.09 0.81 0.17) = 11.746% kept HB3 LEU 61 - HN GLY 86 33.333% * 0.6173% (0.05 0.08 0.02) = 0.617% Peak 1891 (3.92, 8.21, 110.69 ppm): 6 chemical-shift based assignments, quality = 0.149, support = 1.29, residual support = 1.1: O QA GLY 86 - HN GLY 86 16.667% * 92.3896% (0.15 10.0 1.33 1.19) = 92.390% kept HB3 SER 27 - HN GLY 86 16.667% * 4.4194% (0.09 1.0 1.09 0.02) = 4.419% kept HD3 PRO 23 - HN GLY 86 16.667% * 2.9423% (0.15 1.0 0.42 0.02) = 2.942% kept HA2 GLY 76 - HN GLY 86 16.667% * 0.1358% (0.15 1.0 0.02 0.02) = 0.136% HA GLU- 36 - HN GLY 86 16.667% * 0.0590% (0.06 1.0 0.02 0.02) = 0.059% QA GLY 87 - HN GLY 86 16.667% * 0.0539% (0.06 1.0 0.02 0.50) = 0.054% Not enough quality. Peak unassigned. Peak 1892 (8.64, 8.21, 110.69 ppm): 5 chemical-shift based assignments, quality = 0.118, support = 2.73, residual support = 11.6: T HN THR 85 - HN GLY 86 20.000% * 69.5686% (0.14 10.00 3.25 15.40) = 69.569% kept T HN VAL 84 - HN GLY 86 20.000% * 30.3545% (0.08 10.00 1.56 2.75) = 30.355% kept HN VAL 82 - HN GLY 86 20.000% * 0.0390% (0.08 1.00 0.02 0.02) = 0.039% HN MET 1 - HN GLY 86 20.000% * 0.0200% (0.04 1.00 0.02 0.02) = 0.020% HN LEU 61 - HN GLY 86 20.000% * 0.0179% (0.04 1.00 0.02 0.02) = 0.018% Peak 1893 (2.19, 8.34, 118.89 ppm): 13 chemical-shift based assignments, quality = 0.884, support = 1.24, residual support = 2.5: QG GLU- 89 - HN ASN 88 7.692% * 56.2142% (0.97 1.82 4.37) = 56.214% kept HG LEU 68 - HN ASN 88 7.692% * 18.3763% (0.97 0.59 0.12) = 18.376% kept HB2 LEU 68 - HN ASN 88 7.692% * 15.7585% (0.92 0.54 0.12) = 15.759% kept HB ILE 48 - HN ASN 88 7.692% * 3.2729% (0.20 0.52 0.02) = 3.273% kept HB2 GLU- 36 - HN ASN 88 7.692% * 2.3005% (0.37 0.19 0.02) = 2.301% kept HG3 GLU- 3 - HN ASN 88 7.692% * 0.6295% (0.99 0.02 0.02) = 0.629% HG2 GLU- 3 - HN ASN 88 7.692% * 0.6295% (0.99 0.02 0.02) = 0.629% HB2 MET 26 - HN ASN 88 7.692% * 0.6184% (0.97 0.02 0.81) = 0.618% HG3 GLU- 19 - HN ASN 88 7.692% * 0.5824% (0.92 0.02 0.02) = 0.582% QG GLU- 101 - HN ASN 88 7.692% * 0.5269% (0.83 0.02 0.02) = 0.527% QG GLU- 98 - HN ASN 88 7.692% * 0.4821% (0.76 0.02 0.02) = 0.482% HG3 GLU- 36 - HN ASN 88 7.692% * 0.4334% (0.68 0.02 0.02) = 0.433% HG2 PRO 23 - HN ASN 88 7.692% * 0.1754% (0.28 0.02 0.02) = 0.175% Peak 1894 (1.23, 8.34, 118.89 ppm): 4 chemical-shift based assignments, quality = 0.602, support = 1.06, residual support = 0.941: HB3 LEU 61 - HN ASN 88 25.000% * 47.1187% (0.64 1.28 0.93) = 47.119% kept QG2 THR 10 - HN ASN 88 25.000% * 33.4167% (0.62 0.94 1.06) = 33.417% kept HG LEU 31 - HN ASN 88 25.000% * 11.9374% (0.20 1.06 1.24) = 11.937% kept QG2 THR 85 - HN ASN 88 25.000% * 7.5273% (0.92 0.14 0.02) = 7.527% kept Peak 1895 (1.43, 6.92, 112.94 ppm): 8 chemical-shift based assignments, quality = 0.774, support = 1.83, residual support = 1.46: QB ALA 13 - HD22 ASN 88 12.500% * 36.2925% (0.81 2.67 2.52) = 36.293% kept QG2 THR 10 - HD22 ASN 88 12.500% * 27.3030% (0.90 1.80 1.06) = 27.303% kept HG13 ILE 9 - HD22 ASN 88 12.500% * 17.3110% (0.69 1.50 1.32) = 17.311% kept HG2 ARG+ 78 - HD22 ASN 88 12.500% * 8.5235% (0.58 0.87 0.24) = 8.524% kept HG2 LYS+ 66 - HD22 ASN 88 12.500% * 3.6567% (0.62 0.35 0.02) = 3.657% kept HG2 LYS+ 58 - HD22 ASN 88 12.500% * 3.4865% (0.72 0.29 0.18) = 3.486% kept HG3 LYS+ 66 - HD22 ASN 88 12.500% * 3.3426% (0.58 0.34 0.02) = 3.343% kept QB ALA 65 - HD22 ASN 88 12.500% * 0.0842% (0.25 0.02 0.25) = 0.084% Peak 1896 (1.98, 8.25, 120.77 ppm): 10 chemical-shift based assignments, quality = 0.558, support = 1.79, residual support = 2.01: HB3 GLU- 36 - HN ASP- 90 10.000% * 65.0589% (0.50 2.52 3.00) = 65.059% kept HG2 PRO 17 - HN ASP- 90 10.000% * 18.4287% (0.88 0.41 0.21) = 18.429% kept HG3 PRO 23 - HN ASP- 90 10.000% * 13.7044% (0.50 0.53 0.12) = 13.704% kept HB2 LYS+ 33 - HN ASP- 90 10.000% * 0.7300% (0.71 0.02 0.02) = 0.730% HB3 MET 26 - HN ASP- 90 10.000% * 0.5897% (0.57 0.02 0.02) = 0.590% HB2 GLU- 19 - HN ASP- 90 10.000% * 0.4796% (0.47 0.02 0.02) = 0.480% QG MET 102 - HN ASP- 90 10.000% * 0.3421% (0.33 0.02 0.02) = 0.342% HB ILE 9 - HN ASP- 90 10.000% * 0.2535% (0.25 0.02 0.02) = 0.253% HB2 MET 46 - HN ASP- 90 10.000% * 0.2535% (0.25 0.02 0.02) = 0.253% HB3 LYS+ 34 - HN ASP- 90 10.000% * 0.1596% (0.16 0.02 0.02) = 0.160% Peak 1897 (1.85, 8.25, 120.77 ppm): 14 chemical-shift based assignments, quality = 0.653, support = 1.16, residual support = 0.385: HG3 PRO 17 - HN ASP- 90 7.143% * 36.9247% (0.89 1.26 0.21) = 36.925% kept HB2 LYS+ 58 - HN ASP- 90 7.143% * 25.7832% (0.71 1.10 0.31) = 25.783% kept HB2 LYS+ 69 - HN ASP- 90 7.143% * 20.7778% (0.43 1.46 0.99) = 20.778% kept HB3 LYS+ 58 - HN ASP- 90 7.143% * 6.5252% (0.14 1.37 0.31) = 6.525% kept HB2 LEU 50 - HN ASP- 90 7.143% * 2.7872% (0.54 0.16 0.02) = 2.787% kept HG LEU 35 - HN ASP- 90 7.143% * 2.5099% (0.14 0.56 0.02) = 2.510% kept QB LYS+ 32 - HN ASP- 90 7.143% * 2.1981% (0.89 0.08 0.02) = 2.198% kept HG2 LYS+ 32 - HN ASP- 90 7.143% * 1.2212% (0.43 0.09 0.02) = 1.221% kept HB VAL 82 - HN ASP- 90 7.143% * 0.5852% (0.89 0.02 0.02) = 0.585% QB GLU- 60 - HN ASP- 90 7.143% * 0.3079% (0.47 0.02 0.02) = 0.308% QB GLU- 98 - HN ASP- 90 7.143% * 0.1303% (0.20 0.02 0.02) = 0.130% HB2 LEU 35 - HN ASP- 90 7.143% * 0.0903% (0.14 0.02 0.02) = 0.090% QG2 THR 10 - HN ASP- 90 7.143% * 0.0800% (0.12 0.02 0.02) = 0.080% HB VAL 39 - HN ASP- 90 7.143% * 0.0792% (0.12 0.02 0.02) = 0.079% Peak 1898 (2.77, 8.25, 120.77 ppm): 3 chemical-shift based assignments, quality = 0.75, support = 1.36, residual support = 1.52: QB ASN 88 - HN ASP- 90 33.333% * 48.2020% (0.87 1.34 0.64) = 48.202% kept HG2 GLU- 36 - HN ASP- 90 33.333% * 40.1488% (0.57 1.69 3.00) = 40.149% kept HB2 ASP- 6 - HN ASP- 90 33.333% * 11.6492% (0.86 0.33 0.02) = 11.649% kept Peak 1899 (3.92, 8.25, 120.77 ppm): 6 chemical-shift based assignments, quality = 0.543, support = 1.08, residual support = 1.74: HA GLU- 36 - HN ASP- 90 16.667% * 56.7353% (0.36 1.69 3.00) = 56.735% kept HD3 PRO 23 - HN ASP- 90 16.667% * 29.1161% (0.86 0.37 0.12) = 29.116% kept QA GLY 86 - HN ASP- 90 16.667% * 6.6425% (0.86 0.08 0.02) = 6.642% kept QA GLY 87 - HN ASP- 90 16.667% * 5.0366% (0.33 0.16 0.02) = 5.037% kept HA2 GLY 76 - HN ASP- 90 16.667% * 1.5449% (0.84 0.02 0.02) = 1.545% kept HB3 SER 27 - HN ASP- 90 16.667% * 0.9246% (0.50 0.02 0.02) = 0.925% Peak 1900 (2.71, 8.24, 122.29 ppm): 3 chemical-shift based assignments, quality = 0.505, support = 2.79, residual support = 13.2: O HB2 ASP- 93 - HN ASP- 93 33.333% * 99.8459% (0.51 10.0 2.79 13.23) = 99.846% kept HB3 PHE 51 - HN ASP- 93 33.333% * 0.0955% (0.48 1.0 0.02 0.02) = 0.096% HB2 ASP- 44 - HN ASP- 93 33.333% * 0.0586% (0.30 1.0 0.02 0.18) = 0.059% Peak 1901 (2.58, 8.24, 122.29 ppm): 7 chemical-shift based assignments, quality = 0.316, support = 2.7, residual support = 13.2: O HB3 ASP- 93 - HN ASP- 93 14.286% * 99.4928% (0.32 10.0 2.72 13.23) = 99.493% kept QG MET 18 - HN ASP- 93 14.286% * 0.1637% (0.52 1.0 0.02 0.02) = 0.164% HB3 TYR 5 - HN ASP- 93 14.286% * 0.1254% (0.40 1.0 0.02 0.02) = 0.125% HB3 HIS 80 - HN ASP- 93 14.286% * 0.0863% (0.28 1.0 0.02 0.02) = 0.086% HB3 ASP- 75 - HN ASP- 93 14.286% * 0.0560% (0.18 1.0 0.02 0.02) = 0.056% HB3 ASP- 44 - HN ASP- 93 14.286% * 0.0506% (0.16 1.0 0.02 0.18) = 0.051% HB3 ASP- 6 - HN ASP- 93 14.286% * 0.0253% (0.08 1.0 0.02 0.02) = 0.025% Peak 1902 (1.29, 8.24, 122.29 ppm): 10 chemical-shift based assignments, quality = 0.411, support = 1.18, residual support = 1.65: QG LYS+ 92 - HN ASP- 93 10.000% * 77.1210% (0.42 1.46 2.14) = 77.121% kept QG LYS+ 99 - HN ASP- 93 10.000% * 15.4894% (0.40 0.31 0.02) = 15.489% kept HB3 LEU 31 - HN ASP- 93 10.000% * 1.3063% (0.52 0.02 0.02) = 1.306% kept QG LYS+ 21 - HN ASP- 93 10.000% * 1.3063% (0.52 0.02 0.02) = 1.306% kept QG2 THR 10 - HN ASP- 93 10.000% * 1.0338% (0.41 0.02 0.02) = 1.034% kept HG12 ILE 48 - HN ASP- 93 10.000% * 1.0072% (0.40 0.02 0.02) = 1.007% kept HG13 ILE 79 - HN ASP- 93 10.000% * 1.0072% (0.40 0.02 0.02) = 1.007% kept QB ALA 116 - HN ASP- 93 10.000% * 0.9053% (0.36 0.02 0.02) = 0.905% HB3 LYS+ 21 - HN ASP- 93 10.000% * 0.4947% (0.20 0.02 0.02) = 0.495% HG LEU 50 - HN ASP- 93 10.000% * 0.3286% (0.13 0.02 0.02) = 0.329% Peak 1903 (1.68, 8.24, 122.29 ppm): 6 chemical-shift based assignments, quality = 0.424, support = 0.263, residual support = 0.127: HB3 LYS+ 58 - HN ASP- 93 16.667% * 57.7370% (0.51 0.28 0.20) = 57.737% kept QD LYS+ 99 - HN ASP- 93 16.667% * 35.3300% (0.32 0.28 0.02) = 35.330% kept QG2 THR 10 - HN ASP- 93 16.667% * 2.1509% (0.27 0.02 0.02) = 2.151% kept QB LYS+ 118 - HN ASP- 93 16.667% * 2.0290% (0.25 0.02 0.02) = 2.029% kept HG LEU 7 - HN ASP- 93 16.667% * 1.7137% (0.22 0.02 0.02) = 1.714% kept HB2 LEU 7 - HN ASP- 93 16.667% * 1.0394% (0.13 0.02 0.02) = 1.039% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1904 (1.96, 8.24, 122.29 ppm): 7 chemical-shift based assignments, quality = 0.396, support = 0.02, residual support = 0.02: HB2 MET 46 - HN ASP- 93 14.286% * 23.1815% (0.52 0.02 0.02) = 23.182% kept HG3 PRO 23 - HN ASP- 93 14.286% * 20.1083% (0.45 0.02 0.02) = 20.108% kept HB3 GLU- 36 - HN ASP- 93 14.286% * 20.1083% (0.45 0.02 0.02) = 20.108% kept HB2 LYS+ 33 - HN ASP- 93 14.286% * 14.9962% (0.34 0.02 0.02) = 14.996% kept HB2 LEU 71 - HN ASP- 93 14.286% * 11.2836% (0.25 0.02 0.02) = 11.284% kept HG2 PRO 17 - HN ASP- 93 14.286% * 5.1610% (0.12 0.02 0.02) = 5.161% kept HB3 GLU- 19 - HN ASP- 93 14.286% * 5.1610% (0.12 0.02 0.02) = 5.161% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1905 (2.24, 8.56, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.748, support = 2.29, residual support = 7.9: QG GLU- 94 - HN GLU- 94 14.286% * 97.4963% (0.77 2.35 8.10) = 97.496% kept HG2 MET 46 - HN GLU- 94 14.286% * 0.9364% (0.87 0.02 0.02) = 0.936% HG2 GLN 49 - HN GLU- 94 14.286% * 0.4650% (0.43 0.02 0.02) = 0.465% HB2 GLN 49 - HN GLU- 94 14.286% * 0.3585% (0.33 0.02 0.02) = 0.359% HB VAL 84 - HN GLU- 94 14.286% * 0.2656% (0.25 0.02 0.02) = 0.266% HG2 PRO 23 - HN GLU- 94 14.286% * 0.2656% (0.25 0.02 0.02) = 0.266% HB3 TYR 22 - HN GLU- 94 14.286% * 0.2127% (0.20 0.02 0.02) = 0.213% Peak 1906 (2.08, 8.56, 123.00 ppm): 6 chemical-shift based assignments, quality = 0.582, support = 1.45, residual support = 2.53: HB2 GLN 56 - HN GLU- 94 16.667% * 48.4834% (0.50 1.98 2.98) = 48.483% kept HG3 GLN 56 - HN GLU- 94 16.667% * 36.2347% (0.61 1.22 2.98) = 36.235% kept HB VAL 43 - HN GLU- 94 16.667% * 13.7441% (0.87 0.32 0.02) = 13.744% kept HB2 LEU 31 - HN GLU- 94 16.667% * 0.5242% (0.54 0.02 0.02) = 0.524% HB VAL 38 - HN GLU- 94 16.667% * 0.5242% (0.54 0.02 0.02) = 0.524% HB2 LEU 28 - HN GLU- 94 16.667% * 0.4893% (0.50 0.02 0.02) = 0.489% Peak 1907 (2.71, 8.56, 123.00 ppm): 3 chemical-shift based assignments, quality = 0.798, support = 3.23, residual support = 7.09: HB2 ASP- 93 - HN GLU- 94 33.333% * 82.2843% (0.85 3.69 8.61) = 82.284% kept HB2 ASP- 44 - HN GLU- 94 33.333% * 15.7030% (0.50 1.20 0.02) = 15.703% kept HB3 PHE 51 - HN GLU- 94 33.333% * 2.0127% (0.82 0.09 0.02) = 2.013% kept Peak 1908 (2.59, 8.42, 116.59 ppm): 8 chemical-shift based assignments, quality = 0.763, support = 2.3, residual support = 4.45: HB3 ASP- 93 - HN SER 95 12.500% * 85.6556% (0.79 2.63 5.19) = 85.656% kept QG MET 18 - HN SER 95 12.500% * 11.8144% (0.74 0.39 0.02) = 11.814% kept HB3 TYR 5 - HN SER 95 12.500% * 0.7111% (0.86 0.02 0.02) = 0.711% HB3 HIS 80 - HN SER 95 12.500% * 0.6060% (0.74 0.02 0.02) = 0.606% HB3 ASP- 75 - HN SER 95 12.500% * 0.4693% (0.57 0.02 0.02) = 0.469% HB3 ASP- 6 - HN SER 95 12.500% * 0.2723% (0.33 0.02 0.02) = 0.272% QE LYS+ 99 - HN SER 95 12.500% * 0.2475% (0.30 0.02 0.02) = 0.247% QB ASN 29 - HN SER 95 12.500% * 0.2239% (0.27 0.02 0.02) = 0.224% Peak 1909 (2.58, 8.56, 123.00 ppm): 7 chemical-shift based assignments, quality = 0.559, support = 3.32, residual support = 7.35: HB3 ASP- 93 - HN GLU- 94 14.286% * 85.3469% (0.54 3.85 8.61) = 85.347% kept QG MET 18 - HN GLU- 94 14.286% * 9.2889% (0.88 0.26 0.02) = 9.289% kept HB3 HIS 80 - HN GLU- 94 14.286% * 3.3630% (0.47 0.18 0.02) = 3.363% kept HB3 ASP- 44 - HN GLU- 94 14.286% * 1.0815% (0.27 0.10 0.02) = 1.082% kept HB3 TYR 5 - HN GLU- 94 14.286% * 0.5580% (0.68 0.02 0.02) = 0.558% HB3 ASP- 75 - HN GLU- 94 14.286% * 0.2491% (0.30 0.02 0.02) = 0.249% HB3 ASP- 6 - HN GLU- 94 14.286% * 0.1127% (0.14 0.02 0.02) = 0.113% Peak 1910 (4.51, 8.42, 116.59 ppm): 11 chemical-shift based assignments, quality = 0.854, support = 2.33, residual support = 4.95: HA ASP- 93 - HN SER 95 9.091% * 69.4560% (0.88 2.88 5.19) = 69.456% kept HA MET 96 - HN SER 95 9.091% * 27.9395% (0.87 1.17 4.81) = 27.940% kept HA SER 45 - HN SER 95 9.091% * 0.5465% (0.17 0.11 0.02) = 0.546% HB THR 11 - HN SER 95 9.091% * 0.4571% (0.83 0.02 0.02) = 0.457% HA THR 14 - HN SER 95 9.091% * 0.4333% (0.79 0.02 0.02) = 0.433% HA ASP- 90 - HN SER 95 9.091% * 0.3509% (0.64 0.02 0.02) = 0.351% HA THR 62 - HN SER 95 9.091% * 0.2736% (0.50 0.02 0.02) = 0.274% HA PRO 23 - HN SER 95 9.091% * 0.2166% (0.39 0.02 0.02) = 0.217% HA ALA 13 - HN SER 95 9.091% * 0.1343% (0.24 0.02 0.02) = 0.134% HA LYS+ 20 - HN SER 95 9.091% * 0.1076% (0.20 0.02 0.02) = 0.108% HA PHE 91 - HN SER 95 9.091% * 0.0846% (0.15 0.02 0.02) = 0.085% Peak 1912 (1.69, 8.38, 124.36 ppm): 9 chemical-shift based assignments, quality = 0.23, support = 0.106, residual support = 0.02: HB VAL 4 - HN GLU- 98 11.111% * 56.4214% (0.22 0.17 0.02) = 56.421% kept HB3 LYS+ 58 - HN GLU- 98 11.111% * 12.5656% (0.42 0.02 0.02) = 12.566% kept QD LYS+ 109 - HN GLU- 98 11.111% * 7.0430% (0.24 0.02 0.02) = 7.043% kept QG2 THR 10 - HN GLU- 98 11.111% * 6.3080% (0.21 0.02 0.02) = 6.308% kept QB LYS+ 92 - HN GLU- 98 11.111% * 5.5034% (0.18 0.02 0.02) = 5.503% kept QB LYS+ 119 - HN GLU- 98 11.111% * 3.7220% (0.12 0.02 0.02) = 3.722% kept QB LYS+ 120 - HN GLU- 98 11.111% * 3.7220% (0.12 0.02 0.02) = 3.722% kept HG LEU 37 - HN GLU- 98 11.111% * 2.6492% (0.09 0.02 0.02) = 2.649% kept HD2 LYS+ 33 - HN GLU- 98 11.111% * 2.0655% (0.07 0.02 0.02) = 2.065% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1913 (3.00, 8.14, 121.54 ppm): 12 chemical-shift based assignments, quality = 0.38, support = 2.84, residual support = 38.5: O HB2 TYR 100 - HN TYR 100 8.333% * 99.2056% (0.38 10.0 2.86 38.84) = 99.206% kept HD3 ARG+ 47 - HN TYR 107 8.333% * 0.1130% (0.44 1.0 0.02 0.25) = 0.113% HD3 ARG+ 47 - HN TYR 100 8.333% * 0.1096% (0.42 1.0 0.02 0.02) = 0.110% HB2 TYR 100 - HN TYR 107 8.333% * 0.1023% (0.39 1.0 0.02 0.02) = 0.102% HB2 ASP- 52 - HN TYR 107 8.333% * 0.1023% (0.39 1.0 0.02 0.02) = 0.102% HB2 ASP- 52 - HN TYR 100 8.333% * 0.0992% (0.38 1.0 0.02 0.02) = 0.099% HE3 LYS+ 32 - HN TYR 107 8.333% * 0.0692% (0.27 1.0 0.02 0.02) = 0.069% HE3 LYS+ 32 - HN TYR 100 8.333% * 0.0671% (0.26 1.0 0.02 0.02) = 0.067% HE2 LYS+ 58 - HN TYR 107 8.333% * 0.0352% (0.14 1.0 0.02 0.02) = 0.035% HE2 LYS+ 58 - HN TYR 100 8.333% * 0.0341% (0.13 1.0 0.02 0.02) = 0.034% HB3 PHE 91 - HN TYR 107 8.333% * 0.0317% (0.12 1.0 0.02 0.02) = 0.032% HB3 PHE 91 - HN TYR 100 8.333% * 0.0308% (0.12 1.0 0.02 0.11) = 0.031% Peak 1914 (1.66, 8.14, 121.54 ppm): 22 chemical-shift based assignments, quality = 0.375, support = 1.08, residual support = 1.94: QD LYS+ 99 - HN TYR 100 4.545% * 77.7629% (0.43 1.36 2.47) = 77.763% kept HB2 ARG+ 47 - HN TYR 107 4.545% * 5.8443% (0.12 0.36 0.25) = 5.844% kept HB2 ARG+ 47 - HN TYR 100 4.545% * 1.4041% (0.12 0.09 0.02) = 1.404% kept HB3 LYS+ 58 - HN TYR 107 4.545% * 1.1803% (0.44 0.02 0.02) = 1.180% kept QD LYS+ 99 - HN TYR 107 4.545% * 1.1790% (0.44 0.02 0.02) = 1.179% kept QB LYS+ 118 - HN TYR 107 4.545% * 1.1712% (0.44 0.02 0.02) = 1.171% kept HB3 LYS+ 58 - HN TYR 100 4.545% * 1.1451% (0.43 0.02 0.02) = 1.145% kept HG LEU 7 - HN TYR 107 4.545% * 1.1404% (0.43 0.02 0.02) = 1.140% kept QB LYS+ 118 - HN TYR 100 4.545% * 1.1363% (0.42 0.02 0.02) = 1.136% kept HG LEU 7 - HN TYR 100 4.545% * 1.1064% (0.41 0.02 0.02) = 1.106% kept HB2 LEU 7 - HN TYR 107 4.545% * 0.9870% (0.37 0.02 0.02) = 0.987% HB2 LEU 7 - HN TYR 100 4.545% * 0.9576% (0.36 0.02 0.02) = 0.958% QD LYS+ 119 - HN TYR 107 4.545% * 0.6690% (0.25 0.02 0.02) = 0.669% QG2 THR 10 - HN TYR 107 4.545% * 0.6638% (0.25 0.02 0.02) = 0.664% QD LYS+ 119 - HN TYR 100 4.545% * 0.6490% (0.24 0.02 0.02) = 0.649% QG2 THR 10 - HN TYR 100 4.545% * 0.6440% (0.24 0.02 0.02) = 0.644% QD LYS+ 120 - HN TYR 107 4.545% * 0.5298% (0.20 0.02 0.02) = 0.530% QD LYS+ 120 - HN TYR 100 4.545% * 0.5140% (0.19 0.02 0.02) = 0.514% QD LYS+ 92 - HN TYR 107 4.545% * 0.4858% (0.18 0.02 0.02) = 0.486% QD LYS+ 92 - HN TYR 100 4.545% * 0.4713% (0.18 0.02 0.02) = 0.471% HG2 LYS+ 34 - HN TYR 107 4.545% * 0.1823% (0.07 0.02 0.02) = 0.182% HG2 LYS+ 34 - HN TYR 100 4.545% * 0.1769% (0.07 0.02 0.02) = 0.177% Peak 1915 (3.01, 8.34, 122.86 ppm): 15 chemical-shift based assignments, quality = 0.826, support = 3.84, residual support = 14.3: HB2 TYR 100 - HN GLU- 101 6.667% * 98.4121% (0.84 3.90 14.58) = 98.412% kept HD3 ARG+ 47 - HN GLU- 101 6.667% * 0.4049% (0.67 0.02 0.02) = 0.405% HB2 ASP- 52 - HN GLU- 101 6.667% * 0.3067% (0.51 0.02 0.02) = 0.307% HE2 LYS+ 58 - HN GLU- 101 6.667% * 0.3067% (0.51 0.02 0.02) = 0.307% HE3 LYS+ 32 - HN GLU- 101 6.667% * 0.1561% (0.26 0.02 0.02) = 0.156% HB2 TYR 100 - HN ASP- 112 6.667% * 0.0835% (0.14 0.02 0.02) = 0.083% HD3 ARG+ 47 - HN ASP- 112 6.667% * 0.0670% (0.11 0.02 0.02) = 0.067% HB2 ASP- 52 - HN ASP- 112 6.667% * 0.0508% (0.08 0.02 0.02) = 0.051% HE2 LYS+ 58 - HN ASP- 112 6.667% * 0.0508% (0.08 0.02 0.02) = 0.051% HB2 TYR 100 - HN LEU 28 6.667% * 0.0407% (0.07 0.02 0.02) = 0.041% HD3 ARG+ 47 - HN LEU 28 6.667% * 0.0327% (0.05 0.02 1.75) = 0.033% HE3 LYS+ 32 - HN ASP- 112 6.667% * 0.0258% (0.04 0.02 0.02) = 0.026% HB2 ASP- 52 - HN LEU 28 6.667% * 0.0248% (0.04 0.02 0.02) = 0.025% HE2 LYS+ 58 - HN LEU 28 6.667% * 0.0248% (0.04 0.02 0.02) = 0.025% HE3 LYS+ 32 - HN LEU 28 6.667% * 0.0126% (0.02 0.02 3.68) = 0.013% Peak 1916 (2.87, 8.34, 122.86 ppm): 6 chemical-shift based assignments, quality = 0.605, support = 3.86, residual support = 14.4: HB3 TYR 100 - HN GLU- 101 16.667% * 99.0039% (0.61 3.90 14.58) = 99.004% kept HB2 ASP- 83 - HN GLU- 101 16.667% * 0.6991% (0.84 0.02 0.02) = 0.699% HB2 ASP- 83 - HN ASP- 112 16.667% * 0.1157% (0.14 0.02 0.02) = 0.116% HB3 TYR 100 - HN ASP- 112 16.667% * 0.0840% (0.10 0.02 0.02) = 0.084% HB2 ASP- 83 - HN LEU 28 16.667% * 0.0564% (0.07 0.02 0.02) = 0.056% HB3 TYR 100 - HN LEU 28 16.667% * 0.0410% (0.05 0.02 0.02) = 0.041% Peak 1917 (1.89, 8.34, 122.86 ppm): 30 chemical-shift based assignments, quality = 0.819, support = 3.3, residual support = 11.4: O QB GLU- 101 - HN GLU- 101 3.333% * 99.3153% (0.82 10.0 3.32 11.52) = 99.315% kept QB GLU- 89 - HN GLU- 101 3.333% * 0.1011% (0.84 1.0 0.02 0.02) = 0.101% HB VAL 39 - HN GLU- 101 3.333% * 0.0993% (0.82 1.0 0.02 0.02) = 0.099% QB GLU- 98 - HN GLU- 101 3.333% * 0.0909% (0.75 1.0 0.02 0.02) = 0.091% HB2 LYS+ 69 - HN GLU- 101 3.333% * 0.0615% (0.51 1.0 0.02 0.02) = 0.061% QB GLU- 60 - HN GLU- 101 3.333% * 0.0574% (0.48 1.0 0.02 0.02) = 0.057% HB3 LYS+ 33 - HN GLU- 101 3.333% * 0.0454% (0.38 1.0 0.02 0.02) = 0.045% HB2 LYS+ 58 - HN GLU- 101 3.333% * 0.0313% (0.26 1.0 0.02 0.02) = 0.031% HB2 LYS+ 66 - HN GLU- 101 3.333% * 0.0253% (0.21 1.0 0.02 0.02) = 0.025% QB GLU- 94 - HN GLU- 101 3.333% * 0.0177% (0.15 1.0 0.02 0.02) = 0.018% QB GLU- 89 - HN ASP- 112 3.333% * 0.0167% (0.14 1.0 0.02 0.02) = 0.017% QB GLU- 101 - HN ASP- 112 3.333% * 0.0164% (0.14 1.0 0.02 0.02) = 0.016% HB VAL 39 - HN ASP- 112 3.333% * 0.0164% (0.14 1.0 0.02 0.02) = 0.016% QB GLU- 98 - HN ASP- 112 3.333% * 0.0150% (0.12 1.0 0.02 0.02) = 0.015% HB2 LYS+ 69 - HN ASP- 112 3.333% * 0.0102% (0.08 1.0 0.02 0.02) = 0.010% QB GLU- 60 - HN ASP- 112 3.333% * 0.0095% (0.08 1.0 0.02 0.02) = 0.009% QB GLU- 89 - HN LEU 28 3.333% * 0.0082% (0.07 1.0 0.02 0.02) = 0.008% QB GLU- 101 - HN LEU 28 3.333% * 0.0080% (0.07 1.0 0.02 0.02) = 0.008% HB VAL 39 - HN LEU 28 3.333% * 0.0080% (0.07 1.0 0.02 0.30) = 0.008% HB3 LYS+ 33 - HN ASP- 112 3.333% * 0.0075% (0.06 1.0 0.02 0.02) = 0.008% QB GLU- 98 - HN LEU 28 3.333% * 0.0073% (0.06 1.0 0.02 0.02) = 0.007% HB2 LYS+ 58 - HN ASP- 112 3.333% * 0.0052% (0.04 1.0 0.02 0.02) = 0.005% HB2 LYS+ 69 - HN LEU 28 3.333% * 0.0050% (0.04 1.0 0.02 0.02) = 0.005% QB GLU- 60 - HN LEU 28 3.333% * 0.0046% (0.04 1.0 0.02 0.14) = 0.005% HB2 LYS+ 66 - HN ASP- 112 3.333% * 0.0042% (0.03 1.0 0.02 0.02) = 0.004% HB3 LYS+ 33 - HN LEU 28 3.333% * 0.0037% (0.03 1.0 0.02 0.02) = 0.004% QB GLU- 94 - HN ASP- 112 3.333% * 0.0029% (0.02 1.0 0.02 0.02) = 0.003% HB2 LYS+ 58 - HN LEU 28 3.333% * 0.0025% (0.02 1.0 0.02 0.02) = 0.003% HB2 LYS+ 66 - HN LEU 28 3.333% * 0.0020% (0.02 1.0 0.02 5.66) = 0.002% QB GLU- 94 - HN LEU 28 3.333% * 0.0014% (0.01 1.0 0.02 0.02) = 0.001% Peak 1918 (2.17, 8.34, 122.86 ppm): 36 chemical-shift based assignments, quality = 0.677, support = 2.94, residual support = 9.58: QG GLU- 101 - HN GLU- 101 2.778% * 82.9613% (0.75 3.40 11.52) = 82.961% kept HB2 GLU- 36 - HN GLU- 101 2.778% * 3.7055% (0.80 0.14 0.02) = 3.705% kept HB2 MET 26 - HN LEU 28 2.778% * 3.6521% (0.05 2.42 0.46) = 3.652% kept QG GLU- 98 - HN GLU- 101 2.778% * 2.0763% (0.80 0.08 0.02) = 2.076% kept HB2 GLU- 36 - HN LEU 28 2.778% * 1.9597% (0.06 0.94 0.52) = 1.960% kept HG3 GLU- 36 - HN GLU- 101 2.778% * 1.5020% (0.13 0.36 0.02) = 1.502% kept HG3 GLU- 19 - HN GLU- 101 2.778% * 0.4353% (0.67 0.02 0.02) = 0.435% HB2 LEU 68 - HN GLU- 101 2.778% * 0.4353% (0.67 0.02 0.02) = 0.435% HB ILE 48 - HN GLU- 101 2.778% * 0.4155% (0.64 0.02 0.02) = 0.415% QG GLU- 89 - HN GLU- 101 2.778% * 0.3735% (0.58 0.02 0.02) = 0.373% HB2 MET 26 - HN GLU- 101 2.778% * 0.3735% (0.58 0.02 0.02) = 0.373% HG LEU 68 - HN GLU- 101 2.778% * 0.3735% (0.58 0.02 0.02) = 0.373% HG2 GLU- 3 - HN GLU- 101 2.778% * 0.3298% (0.51 0.02 0.02) = 0.330% HG3 GLU- 3 - HN GLU- 101 2.778% * 0.3298% (0.51 0.02 0.02) = 0.330% HB2 GLU- 36 - HN ASP- 112 2.778% * 0.0851% (0.13 0.02 0.02) = 0.085% QG GLU- 98 - HN ASP- 112 2.778% * 0.0851% (0.13 0.02 0.02) = 0.085% QG GLU- 101 - HN ASP- 112 2.778% * 0.0807% (0.12 0.02 0.02) = 0.081% HB2 LEU 68 - HN ASP- 112 2.778% * 0.0720% (0.11 0.02 0.02) = 0.072% HG3 GLU- 19 - HN ASP- 112 2.778% * 0.0720% (0.11 0.02 0.02) = 0.072% HB ILE 48 - HN ASP- 112 2.778% * 0.0687% (0.11 0.02 0.02) = 0.069% HB2 MET 26 - HN ASP- 112 2.778% * 0.0618% (0.10 0.02 0.02) = 0.062% HG LEU 68 - HN ASP- 112 2.778% * 0.0618% (0.10 0.02 0.02) = 0.062% QG GLU- 89 - HN ASP- 112 2.778% * 0.0618% (0.10 0.02 0.02) = 0.062% HG3 GLU- 3 - HN ASP- 112 2.778% * 0.0546% (0.08 0.02 0.02) = 0.055% HG2 GLU- 3 - HN ASP- 112 2.778% * 0.0546% (0.08 0.02 0.02) = 0.055% QG GLU- 98 - HN LEU 28 2.778% * 0.0415% (0.06 0.02 0.02) = 0.042% QG GLU- 101 - HN LEU 28 2.778% * 0.0394% (0.06 0.02 0.02) = 0.039% HG3 GLU- 19 - HN LEU 28 2.778% * 0.0351% (0.05 0.02 0.02) = 0.035% HB2 LEU 68 - HN LEU 28 2.778% * 0.0351% (0.05 0.02 0.02) = 0.035% HB ILE 48 - HN LEU 28 2.778% * 0.0335% (0.05 0.02 0.02) = 0.034% QG GLU- 89 - HN LEU 28 2.778% * 0.0301% (0.05 0.02 0.02) = 0.030% HG LEU 68 - HN LEU 28 2.778% * 0.0301% (0.05 0.02 0.02) = 0.030% HG3 GLU- 3 - HN LEU 28 2.778% * 0.0266% (0.04 0.02 0.02) = 0.027% HG2 GLU- 3 - HN LEU 28 2.778% * 0.0266% (0.04 0.02 0.02) = 0.027% HG3 GLU- 36 - HN ASP- 112 2.778% * 0.0139% (0.02 0.02 0.02) = 0.014% HG3 GLU- 36 - HN LEU 28 2.778% * 0.0068% (0.01 0.02 0.52) = 0.007% Peak 1919 (2.17, 8.31, 121.80 ppm): 11 chemical-shift based assignments, quality = 0.485, support = 1.8, residual support = 3.02: QG GLU- 101 - HN MET 102 9.091% * 65.2027% (0.43 2.51 4.54) = 65.203% kept HB2 GLU- 36 - HN MET 102 9.091% * 25.6573% (0.69 0.61 0.23) = 25.657% kept QG GLU- 98 - HN MET 102 9.091% * 4.9726% (0.49 0.17 0.02) = 4.973% kept QG GLU- 89 - HN MET 102 9.091% * 1.3176% (0.27 0.08 0.02) = 1.318% kept HB ILE 48 - HN MET 102 9.091% * 0.8410% (0.69 0.02 0.02) = 0.841% HB2 LEU 68 - HN MET 102 9.091% * 0.4176% (0.34 0.02 0.02) = 0.418% HG3 GLU- 19 - HN MET 102 9.091% * 0.4176% (0.34 0.02 0.02) = 0.418% HG LEU 68 - HN MET 102 9.091% * 0.3220% (0.27 0.02 0.02) = 0.322% HB2 MET 26 - HN MET 102 9.091% * 0.3220% (0.27 0.02 0.02) = 0.322% HG2 GLU- 3 - HN MET 102 9.091% * 0.2648% (0.22 0.02 0.02) = 0.265% HG3 GLU- 3 - HN MET 102 9.091% * 0.2648% (0.22 0.02 0.02) = 0.265% Peak 1920 (1.89, 8.31, 121.80 ppm): 10 chemical-shift based assignments, quality = 0.618, support = 2.2, residual support = 3.82: QB GLU- 101 - HN MET 102 10.000% * 84.0689% (0.67 2.56 4.54) = 84.069% kept QB GLU- 98 - HN MET 102 10.000% * 8.9246% (0.43 0.42 0.02) = 8.925% kept HB3 GLN 56 - HN MET 102 10.000% * 2.5167% (0.16 0.33 0.02) = 2.517% kept QB GLU- 89 - HN MET 102 10.000% * 2.3716% (0.59 0.08 0.02) = 2.372% kept HB3 LYS+ 33 - HN MET 102 10.000% * 0.5303% (0.54 0.02 0.02) = 0.530% HB VAL 39 - HN MET 102 10.000% * 0.5303% (0.54 0.02 0.02) = 0.530% HB2 LYS+ 66 - HN MET 102 10.000% * 0.3651% (0.37 0.02 0.02) = 0.365% QB GLU- 94 - HN MET 102 10.000% * 0.2853% (0.29 0.02 0.02) = 0.285% HB2 LYS+ 69 - HN MET 102 10.000% * 0.2142% (0.22 0.02 0.02) = 0.214% QB GLU- 60 - HN MET 102 10.000% * 0.1929% (0.20 0.02 0.02) = 0.193% Peak 1921 (2.02, 8.31, 121.80 ppm): 14 chemical-shift based assignments, quality = 0.426, support = 0.738, residual support = 0.652: QG MET 102 - HN MET 102 7.143% * 39.0517% (0.29 1.33 1.44) = 39.052% kept QG MET 96 - HN MET 102 7.143% * 26.9741% (0.49 0.55 0.31) = 26.974% kept HB VAL 97 - HN MET 102 7.143% * 18.7769% (0.54 0.34 0.02) = 18.777% kept QB LYS+ 99 - HN MET 102 7.143% * 5.6504% (0.69 0.08 0.02) = 5.650% kept HB ILE 79 - HN MET 102 7.143% * 1.3996% (0.69 0.02 0.02) = 1.400% kept HB VAL 114 - HN MET 102 7.143% * 1.3507% (0.67 0.02 0.02) = 1.351% kept HG3 GLU- 60 - HN MET 102 7.143% * 1.3181% (0.65 0.02 0.02) = 1.318% kept QB MET 18 - HN MET 102 7.143% * 1.2806% (0.63 0.02 0.02) = 1.281% kept HG3 MET 46 - HN MET 102 7.143% * 1.0912% (0.54 0.02 0.02) = 1.091% kept HB3 LYS+ 34 - HN MET 102 7.143% * 0.9808% (0.49 0.02 0.02) = 0.981% HB ILE 9 - HN MET 102 7.143% * 0.7512% (0.37 0.02 0.02) = 0.751% HG3 GLN 49 - HN MET 102 7.143% * 0.6950% (0.34 0.02 0.02) = 0.695% HB2 GLU- 19 - HN MET 102 7.143% * 0.3970% (0.20 0.02 0.02) = 0.397% HB3 MET 26 - HN MET 102 7.143% * 0.2826% (0.14 0.02 0.02) = 0.283% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1922 (2.52, 8.31, 121.80 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 0.444, residual support = 0.296: QB MET 96 - HN MET 102 25.000% * 94.2234% (0.69 0.47 0.31) = 94.223% kept HB3 ASP- 30 - HN MET 102 25.000% * 2.4837% (0.43 0.02 0.02) = 2.484% kept HB3 ASP- 63 - HN MET 102 25.000% * 2.1544% (0.37 0.02 0.02) = 2.154% kept HB2 ASP- 90 - HN MET 102 25.000% * 1.1385% (0.20 0.02 0.02) = 1.139% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1923 (7.31, 8.17, 122.08 ppm): 12 chemical-shift based assignments, quality = 0.163, support = 0.69, residual support = 0.432: HN VAL 38 - HN MET 96 8.333% * 57.9627% (0.12 0.97 0.64) = 57.963% kept HN THR 14 - HN TYR 107 8.333% * 24.0125% (0.09 0.52 0.24) = 24.012% kept HN THR 14 - HN MET 96 8.333% * 7.1746% (0.73 0.02 0.02) = 7.175% kept HN THR 41 - HN MET 96 8.333% * 2.9170% (0.30 0.02 0.02) = 2.917% kept HN THR 41 - HN LYS+ 99 8.333% * 2.5649% (0.06 0.09 0.02) = 2.565% kept HE1 HIS 80 - HN MET 96 8.333% * 2.3989% (0.24 0.02 0.02) = 2.399% kept HN THR 14 - HN LYS+ 99 8.333% * 1.4179% (0.14 0.02 0.02) = 1.418% kept HE1 HIS 80 - HN LYS+ 99 8.333% * 0.4741% (0.05 0.02 0.02) = 0.474% HN THR 41 - HN TYR 107 8.333% * 0.3763% (0.04 0.02 0.02) = 0.376% HE1 HIS 80 - HN TYR 107 8.333% * 0.3094% (0.03 0.02 0.02) = 0.309% HN VAL 38 - HN LYS+ 99 8.333% * 0.2370% (0.02 0.02 0.02) = 0.237% HN VAL 38 - HN TYR 107 8.333% * 0.1547% (0.02 0.02 0.02) = 0.155% Not enough quality. Peak unassigned. Peak 1924 (3.78, 8.18, 110.29 ppm): 2 chemical-shift based assignments, quality = 0.42, support = 2.09, residual support = 8.31: O HA2 GLY 108 - HN GLY 108 50.000% * 99.8920% (0.42 10.0 2.09 8.32) = 99.892% kept HA2 GLY 53 - HN GLY 108 50.000% * 0.1080% (0.45 1.0 0.02 0.02) = 0.108% Peak 1925 (3.87, 8.18, 110.29 ppm): 11 chemical-shift based assignments, quality = 0.827, support = 2.44, residual support = 8.27: O HA1 GLY 108 - HN GLY 108 9.091% * 99.3197% (0.83 10.0 2.46 8.32) = 99.320% kept HA VAL 39 - HN GLY 108 9.091% * 0.1027% (0.86 1.0 0.02 0.02) = 0.103% HB THR 41 - HN GLY 108 9.091% * 0.1009% (0.85 1.0 0.02 0.02) = 0.101% QB SER 95 - HN GLY 108 9.091% * 0.1009% (0.85 1.0 0.02 0.02) = 0.101% HB3 SER 67 - HN GLY 108 9.091% * 0.0950% (0.80 1.0 0.02 0.02) = 0.095% HA LEU 68 - HN GLY 108 9.091% * 0.0860% (0.72 1.0 0.02 0.02) = 0.086% HB3 SER 45 - HN GLY 108 9.091% * 0.0860% (0.72 1.0 0.02 0.02) = 0.086% HA LYS+ 33 - HN GLY 108 9.091% * 0.0318% (0.27 1.0 0.02 0.02) = 0.032% HD2 PRO 17 - HN GLY 108 9.091% * 0.0286% (0.24 1.0 0.02 0.02) = 0.029% HA VAL 38 - HN GLY 108 9.091% * 0.0257% (0.22 1.0 0.02 0.02) = 0.026% QB SER 103 - HN GLY 108 9.091% * 0.0229% (0.19 1.0 0.02 0.02) = 0.023% Peak 1926 (3.07, 8.18, 110.29 ppm): 5 chemical-shift based assignments, quality = 0.59, support = 2.96, residual support = 9.54: HB2 TYR 107 - HN GLY 108 20.000% * 72.3333% (0.52 3.89 13.14) = 72.333% kept HB2 ASN 12 - HN GLY 108 20.000% * 18.4434% (0.77 0.67 0.16) = 18.443% kept HB2 PHE 91 - HN GLY 108 20.000% * 8.0622% (0.86 0.27 0.02) = 8.062% kept HD2 ARG+ 47 - HN GLY 108 20.000% * 0.6114% (0.86 0.02 0.02) = 0.611% HE2 LYS+ 34 - HN GLY 108 20.000% * 0.5496% (0.77 0.02 0.02) = 0.550% Peak 1927 (2.96, 8.18, 110.29 ppm): 9 chemical-shift based assignments, quality = 0.692, support = 3.17, residual support = 10.3: HB3 TYR 107 - HN GLY 108 11.111% * 78.2102% (0.69 3.89 13.14) = 78.210% kept HG2 MET 26 - HN GLY 108 11.111% * 16.9225% (0.82 0.71 0.27) = 16.922% kept HB3 PHE 91 - HN GLY 108 11.111% * 3.0824% (0.45 0.23 0.02) = 3.082% kept HB2 ASP- 55 - HN GLY 108 11.111% * 0.4974% (0.86 0.02 0.02) = 0.497% HB2 PHE 51 - HN GLY 108 11.111% * 0.3836% (0.66 0.02 0.02) = 0.384% HD3 LYS+ 33 - HN GLY 108 11.111% * 0.2641% (0.45 0.02 0.02) = 0.264% HE3 LYS+ 58 - HN GLY 108 11.111% * 0.2641% (0.45 0.02 0.02) = 0.264% HE2 LYS+ 33 - HN GLY 108 11.111% * 0.2641% (0.45 0.02 0.02) = 0.264% HE3 LYS+ 32 - HN GLY 108 11.111% * 0.1117% (0.19 0.02 0.02) = 0.112% Peak 1928 (3.06, 8.16, 121.99 ppm): 10 chemical-shift based assignments, quality = 0.292, support = 2.77, residual support = 36.9: O HB2 TYR 107 - HN TYR 107 10.000% * 98.7074% (0.30 10.0 2.81 37.37) = 98.707% kept HE2 LYS+ 34 - HN MET 96 10.000% * 0.5857% (0.33 1.0 0.11 0.02) = 0.586% HE2 LYS+ 34 - HN TYR 107 10.000% * 0.1098% (0.33 1.0 0.02 0.02) = 0.110% HB2 TYR 107 - HN MET 96 10.000% * 0.1001% (0.30 1.0 0.02 0.02) = 0.100% HD2 ARG+ 47 - HN MET 96 10.000% * 0.0932% (0.28 1.0 0.02 0.02) = 0.093% HD2 ARG+ 47 - HN TYR 107 10.000% * 0.0919% (0.28 1.0 0.02 0.25) = 0.092% HB2 PHE 91 - HN MET 96 10.000% * 0.0894% (0.27 1.0 0.02 0.02) = 0.089% HB2 PHE 91 - HN TYR 107 10.000% * 0.0881% (0.26 1.0 0.02 0.02) = 0.088% HB2 ASN 12 - HN MET 96 10.000% * 0.0677% (0.20 1.0 0.02 0.02) = 0.068% HB2 ASN 12 - HN TYR 107 10.000% * 0.0668% (0.20 1.0 0.02 0.02) = 0.067% Peak 1930 (3.87, 8.00, 120.83 ppm): 11 chemical-shift based assignments, quality = 0.46, support = 2.0, residual support = 3.83: O HA1 GLY 108 - HN LYS+ 109 9.091% * 94.8737% (0.46 10.0 2.06 4.01) = 94.874% kept HA VAL 39 - HN LYS+ 109 9.091% * 4.5746% (0.48 1.0 0.93 0.69) = 4.575% kept HB THR 41 - HN LYS+ 109 9.091% * 0.0964% (0.47 1.0 0.02 0.02) = 0.096% QB SER 95 - HN LYS+ 109 9.091% * 0.0964% (0.47 1.0 0.02 0.02) = 0.096% HB3 SER 67 - HN LYS+ 109 9.091% * 0.0907% (0.44 1.0 0.02 0.02) = 0.091% HA LEU 68 - HN LYS+ 109 9.091% * 0.0821% (0.40 1.0 0.02 0.02) = 0.082% HB3 SER 45 - HN LYS+ 109 9.091% * 0.0821% (0.40 1.0 0.02 0.02) = 0.082% HA LYS+ 33 - HN LYS+ 109 9.091% * 0.0303% (0.15 1.0 0.02 0.02) = 0.030% HD2 PRO 17 - HN LYS+ 109 9.091% * 0.0273% (0.13 1.0 0.02 0.02) = 0.027% HA VAL 38 - HN LYS+ 109 9.091% * 0.0245% (0.12 1.0 0.02 0.10) = 0.025% QB SER 103 - HN LYS+ 109 9.091% * 0.0219% (0.11 1.0 0.02 0.02) = 0.022% Peak 1931 (3.78, 8.00, 120.83 ppm): 2 chemical-shift based assignments, quality = 0.233, support = 2.06, residual support = 4.0: O HA2 GLY 108 - HN LYS+ 109 50.000% * 99.8920% (0.23 10.0 2.07 4.01) = 99.892% kept HA2 GLY 53 - HN LYS+ 109 50.000% * 0.1080% (0.25 1.0 0.02 0.02) = 0.108% Peak 1932 (1.71, 8.00, 120.83 ppm): 9 chemical-shift based assignments, quality = 0.457, support = 1.26, residual support = 2.31: QD LYS+ 109 - HN LYS+ 109 11.111% * 48.2809% (0.48 1.31 3.65) = 48.281% kept HB VAL 4 - HN LYS+ 109 11.111% * 47.6996% (0.47 1.31 1.14) = 47.700% kept QB LYS+ 92 - HN LYS+ 109 11.111% * 0.7108% (0.46 0.02 0.02) = 0.711% HB3 LYS+ 58 - HN LYS+ 109 11.111% * 0.6469% (0.42 0.02 0.02) = 0.647% QB LYS+ 120 - HN LYS+ 109 11.111% * 0.6389% (0.42 0.02 0.02) = 0.639% QB LYS+ 119 - HN LYS+ 109 11.111% * 0.6389% (0.42 0.02 0.02) = 0.639% HG LEU 37 - HN LYS+ 109 11.111% * 0.5629% (0.37 0.02 0.02) = 0.563% HD2 LYS+ 33 - HN LYS+ 109 11.111% * 0.5059% (0.33 0.02 0.02) = 0.506% QG2 THR 10 - HN LYS+ 109 11.111% * 0.3151% (0.20 0.02 0.02) = 0.315% Peak 1933 (1.79, 8.00, 120.83 ppm): 6 chemical-shift based assignments, quality = 0.46, support = 0.324, residual support = 0.271: QB GLU- 3 - HN LYS+ 109 16.667% * 85.7104% (0.48 0.38 0.31) = 85.710% kept HB3 LYS+ 66 - HN LYS+ 109 16.667% * 4.0982% (0.43 0.02 0.02) = 4.098% kept HD2 LYS+ 20 - HN LYS+ 109 16.667% * 3.9638% (0.42 0.02 0.02) = 3.964% kept HB2 LEU 61 - HN LYS+ 109 16.667% * 3.1389% (0.33 0.02 0.02) = 3.139% kept HB3 LYS+ 58 - HN LYS+ 109 16.667% * 1.9925% (0.21 0.02 0.02) = 1.992% kept QG2 THR 10 - HN LYS+ 109 16.667% * 1.0962% (0.11 0.02 0.02) = 1.096% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1934 (1.13, 8.23, 115.00 ppm): 9 chemical-shift based assignments, quality = 0.332, support = 0.873, residual support = 1.01: QG2 THR 111 - HN THR 111 11.111% * 68.3104% (0.16 1.27 1.48) = 68.310% kept HB3 LEU 68 - HN THR 111 11.111% * 5.9358% (0.86 0.02 0.02) = 5.936% kept HG3 ARG+ 78 - HN THR 111 11.111% * 5.9358% (0.86 0.02 0.02) = 5.936% kept QG2 THR 14 - HN THR 111 11.111% * 5.5161% (0.80 0.02 0.02) = 5.516% kept QG2 THR 2 - HN THR 111 11.111% * 5.3352% (0.77 0.02 0.02) = 5.335% kept HB3 LYS+ 20 - HN THR 111 11.111% * 4.4663% (0.64 0.02 0.02) = 4.466% kept QG2 THR 10 - HN THR 111 11.111% * 2.2062% (0.32 0.02 0.02) = 2.206% kept HG2 ARG+ 74 - HN THR 111 11.111% * 1.2172% (0.18 0.02 0.02) = 1.217% kept HG3 LYS+ 20 - HN THR 111 11.111% * 1.0772% (0.16 0.02 0.02) = 1.077% kept Peak 1935 (2.50, 8.07, 121.86 ppm): 12 chemical-shift based assignments, quality = 0.159, support = 2.72, residual support = 15.1: O HB3 ASP- 30 - HN ASP- 30 8.333% * 98.1595% (0.16 10.0 2.77 15.34) = 98.159% kept HB3 ASP- 30 - HN VAL 114 8.333% * 0.9924% (0.43 1.0 0.08 0.02) = 0.992% HB3 ASP- 63 - HN VAL 114 8.333% * 0.2820% (0.47 1.0 0.02 0.02) = 0.282% QB ASP- 15 - HN VAL 114 8.333% * 0.1457% (0.24 1.0 0.02 0.02) = 0.146% HB3 ASP- 63 - HN ASP- 30 8.333% * 0.1063% (0.18 1.0 0.02 0.02) = 0.106% HB3 ASP- 54 - HN VAL 114 8.333% * 0.0811% (0.13 1.0 0.02 0.02) = 0.081% QB MET 96 - HN VAL 114 8.333% * 0.0569% (0.09 1.0 0.02 0.02) = 0.057% QB ASP- 15 - HN ASP- 30 8.333% * 0.0550% (0.09 1.0 0.02 0.02) = 0.055% HB3 ASP- 90 - HN VAL 114 8.333% * 0.0502% (0.08 1.0 0.02 0.02) = 0.050% HB3 ASP- 54 - HN ASP- 30 8.333% * 0.0306% (0.05 1.0 0.02 0.02) = 0.031% QB MET 96 - HN ASP- 30 8.333% * 0.0215% (0.04 1.0 0.02 0.02) = 0.021% HB3 ASP- 90 - HN ASP- 30 8.333% * 0.0189% (0.03 1.0 0.02 0.02) = 0.019% Peak 1936 (2.61, 8.07, 121.86 ppm): 20 chemical-shift based assignments, quality = 0.167, support = 3.15, residual support = 15.8: QB ASN 29 - HN ASP- 30 5.000% * 63.9636% (0.20 4.40 22.35) = 63.964% kept HE2 LYS+ 32 - HN ASP- 30 5.000% * 8.3018% (0.06 1.85 10.90) = 8.302% kept HE2 LYS+ 32 - HN VAL 114 5.000% * 7.8914% (0.17 0.66 0.29) = 7.891% kept HB3 ASP- 70 - HN ASP- 30 5.000% * 7.0849% (0.08 1.30 7.83) = 7.085% kept HB3 ASP- 70 - HN VAL 114 5.000% * 7.0717% (0.20 0.49 0.02) = 7.072% kept QB ASN 29 - HN VAL 114 5.000% * 0.7708% (0.54 0.02 0.02) = 0.771% QE LYS+ 99 - HN VAL 114 5.000% * 0.7656% (0.53 0.02 0.02) = 0.766% HB3 ASP- 6 - HN VAL 114 5.000% * 0.7572% (0.53 0.02 0.02) = 0.757% HB3 ASP- 75 - HN VAL 114 5.000% * 0.6185% (0.43 0.02 0.02) = 0.619% HB3 HIS 80 - HN VAL 114 5.000% * 0.4685% (0.33 0.02 0.02) = 0.469% HB3 ASP- 93 - HN VAL 114 5.000% * 0.4064% (0.28 0.02 0.02) = 0.406% HB3 TYR 5 - HN VAL 114 5.000% * 0.2899% (0.20 0.02 0.02) = 0.290% QE LYS+ 99 - HN ASP- 30 5.000% * 0.2887% (0.20 0.02 0.02) = 0.289% HB3 ASP- 6 - HN ASP- 30 5.000% * 0.2855% (0.20 0.02 0.02) = 0.286% QB MET 102 - HN VAL 114 5.000% * 0.2635% (0.18 0.02 0.02) = 0.263% HB3 ASP- 75 - HN ASP- 30 5.000% * 0.2333% (0.16 0.02 0.02) = 0.233% HB3 HIS 80 - HN ASP- 30 5.000% * 0.1767% (0.12 0.02 0.02) = 0.177% HB3 ASP- 93 - HN ASP- 30 5.000% * 0.1533% (0.11 0.02 0.02) = 0.153% HB3 TYR 5 - HN ASP- 30 5.000% * 0.1093% (0.08 0.02 0.02) = 0.109% QB MET 102 - HN ASP- 30 5.000% * 0.0994% (0.07 0.02 0.02) = 0.099% Peak 1937 (2.03, 8.07, 121.86 ppm): 24 chemical-shift based assignments, quality = 0.499, support = 0.982, residual support = 1.13: O HB VAL 114 - HN VAL 114 4.167% * 93.7138% (0.53 10.0 1.00 1.17) = 93.714% kept HB3 LYS+ 34 - HN ASP- 30 4.167% * 2.3251% (0.08 1.0 1.72 1.55) = 2.325% kept HB3 LYS+ 34 - HN VAL 114 4.167% * 1.3701% (0.20 1.0 0.38 0.02) = 1.370% kept HG3 GLN 49 - HN ASP- 30 4.167% * 0.6989% (0.16 1.0 0.24 0.02) = 0.699% QB MET 18 - HN VAL 114 4.167% * 0.1908% (0.54 1.0 0.02 0.02) = 0.191% HB VAL 97 - HN VAL 114 4.167% * 0.1874% (0.53 1.0 0.02 0.02) = 0.187% HB ILE 79 - HN VAL 114 4.167% * 0.1809% (0.51 1.0 0.02 0.02) = 0.181% QB LYS+ 99 - HN VAL 114 4.167% * 0.1809% (0.51 1.0 0.02 0.02) = 0.181% QG MET 96 - HN VAL 114 4.167% * 0.1809% (0.51 1.0 0.02 0.02) = 0.181% HG3 GLN 49 - HN VAL 114 4.167% * 0.1531% (0.43 1.0 0.02 0.02) = 0.153% HG3 GLU- 60 - HN VAL 114 4.167% * 0.1237% (0.35 1.0 0.02 0.02) = 0.124% HG3 MET 46 - HN VAL 114 4.167% * 0.0857% (0.24 1.0 0.02 0.02) = 0.086% QB MET 18 - HN ASP- 30 4.167% * 0.0719% (0.20 1.0 0.02 0.02) = 0.072% HB VAL 114 - HN ASP- 30 4.167% * 0.0707% (0.20 1.0 0.02 0.02) = 0.071% HB VAL 97 - HN ASP- 30 4.167% * 0.0707% (0.20 1.0 0.02 0.02) = 0.071% QB LYS+ 99 - HN ASP- 30 4.167% * 0.0682% (0.19 1.0 0.02 0.02) = 0.068% HB ILE 79 - HN ASP- 30 4.167% * 0.0682% (0.19 1.0 0.02 0.02) = 0.068% QG MET 96 - HN ASP- 30 4.167% * 0.0682% (0.19 1.0 0.02 0.02) = 0.068% HB ILE 9 - HN VAL 114 4.167% * 0.0477% (0.13 1.0 0.02 0.02) = 0.048% HG3 GLU- 60 - HN ASP- 30 4.167% * 0.0466% (0.13 1.0 0.02 0.02) = 0.047% QG MET 102 - HN VAL 114 4.167% * 0.0335% (0.09 1.0 0.02 0.02) = 0.033% HG3 MET 46 - HN ASP- 30 4.167% * 0.0323% (0.09 1.0 0.02 0.02) = 0.032% HB ILE 9 - HN ASP- 30 4.167% * 0.0180% (0.05 1.0 0.02 0.02) = 0.018% QG MET 102 - HN ASP- 30 4.167% * 0.0126% (0.04 1.0 0.02 0.02) = 0.013% Peaks: selected : 1739 with diagonal assignment : 125 without assignment possibility : 75 with one assignment possibility : 124 with multiple assignment possibilities : 1415 with given assignment possibilities : 0 with unique volume contribution : 258 with multiple volume contributions : 1281 eliminated by violation filter : 0 Peaks: selected : 1739 without assignment : 200 with assignment : 1539 with unique assignment : 340 with multiple assignment : 1199 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 : 1539 Atoms with eliminated volume contribution > 2.5: HN THR 2 3.2 QG2 THR 10 3.8 HN ALA 13 3.0 HN THR 14 5.5 HN PHE 16 2.6 HN SER 27 4.0 HN LYS+ 34 3.0 HN ILE 48 3.1 HA GLN 49 13.2 HA LEU 50 3.0 HN GLY 53 3.3 HN GLN 56 3.0 HN GLY 59 3.0 HN GLY 72 4.0 HN LYS+ 92 5.1 HN VAL 97 3.3 HN TYR 107 3.5 HN LYS+ 109 2.7 HN SER 113 3.0 HN TRP 117 3.1 HN LYS+ 118 3.4 Peak 2 (3.59, 3.59, 54.81 ppm): 1 diagonal assignment: * HA ALA 24 - HA ALA 24 (0.59) kept Peak 3 (0.62, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.586, support = 2.95, residual support = 13.0: O QB ALA 24 - HA ALA 24 33.333% * 97.9928% (0.59 10.0 2.98 13.21) = 97.993% kept QD1 LEU 35 - HA ALA 24 33.333% * 1.9921% (0.18 1.0 1.32 1.26) = 1.992% kept QD1 ILE 48 - HA ALA 24 33.333% * 0.0151% (0.09 1.0 0.02 0.02) = 0.015% Peak 4 (0.62, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 24 - QB ALA 24 Peak unassigned. Peak 6 (3.59, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 7 (4.48, 4.48, 52.55 ppm): 1 diagonal assignment: * HA ALA 13 - HA ALA 13 (0.86) kept Peak 8 (1.42, 4.48, 52.55 ppm): 9 chemical-shift based assignments, quality = 0.795, support = 2.3, residual support = 9.52: O QB ALA 13 - HA ALA 13 11.111% * 92.0485% (0.79 10.0 2.46 10.34) = 92.048% kept QG2 THR 10 - HA ALA 13 11.111% * 3.1774% (0.86 1.0 0.64 0.02) = 3.177% kept HG2 LYS+ 58 - HA ALA 13 11.111% * 1.5896% (0.84 1.0 0.33 0.02) = 1.590% kept HG2 LYS+ 66 - HA ALA 13 11.111% * 1.5264% (0.86 1.0 0.31 0.02) = 1.526% kept HG3 LYS+ 66 - HA ALA 13 11.111% * 1.5069% (0.86 1.0 0.30 0.02) = 1.507% kept QB ALA 65 - HA ALA 13 11.111% * 0.0762% (0.66 1.0 0.02 0.02) = 0.076% HB2 ARG+ 74 - HA ALA 13 11.111% * 0.0277% (0.24 1.0 0.02 0.02) = 0.028% HG13 ILE 9 - HA ALA 13 11.111% * 0.0277% (0.24 1.0 0.02 0.02) = 0.028% HG2 ARG+ 78 - HA ALA 13 11.111% * 0.0197% (0.17 1.0 0.02 0.02) = 0.020% Peak 9 (1.42, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 13 - QB ALA 13 Peak unassigned. Peak 10 (4.48, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 11 (4.35, 4.35, 52.55 ppm): 1 diagonal assignment: * HA ALA 65 - HA ALA 65 (0.89) kept Peak 12 (1.40, 4.35, 52.55 ppm): 8 chemical-shift based assignments, quality = 0.669, support = 2.56, residual support = 14.7: O QB ALA 65 - HA ALA 65 12.500% * 40.4280% (0.85 10.0 1.00 1.83 8.56) = 40.428% kept T HG3 LYS+ 66 - HA ALA 65 12.500% * 28.3645% (0.54 1.0 10.00 3.16 20.42) = 28.364% kept T HG2 LYS+ 66 - HA ALA 65 12.500% * 26.4763% (0.51 1.0 10.00 3.15 20.42) = 26.476% kept QG2 THR 10 - HA ALA 65 12.500% * 4.4441% (0.88 1.0 1.00 1.92 1.94) = 4.444% kept T HG2 LYS+ 58 - HA ALA 65 12.500% * 0.2097% (0.40 1.0 10.00 0.02 0.02) = 0.210% HB2 ARG+ 74 - HA ALA 65 12.500% * 0.0406% (0.77 1.0 1.00 0.02 0.02) = 0.041% QG LYS+ 119 - HA ALA 65 12.500% * 0.0210% (0.40 1.0 1.00 0.02 0.02) = 0.021% QB ALA 13 - HA ALA 65 12.500% * 0.0160% (0.30 1.0 1.00 0.02 0.02) = 0.016% Peak 13 (5.24, 5.24, 50.28 ppm): 1 diagonal assignment: * HA ALA 81 - HA ALA 81 (0.78) kept Peak 14 (1.06, 5.24, 50.28 ppm): 4 chemical-shift based assignments, quality = 0.692, support = 2.35, residual support = 5.16: T HB3 LEU 50 - HA ALA 81 25.000% * 51.9521% (0.74 1.0 10.00 1.97 1.84) = 51.952% kept O QB ALA 81 - HA ALA 81 25.000% * 46.4548% (0.65 10.0 1.00 2.75 8.39) = 46.455% kept QG2 THR 10 - HA ALA 81 25.000% * 1.5405% (0.16 1.0 1.00 2.68 20.14) = 1.541% kept QD2 LEU 71 - HA ALA 81 25.000% * 0.0526% (0.74 1.0 1.00 0.02 0.02) = 0.053% Peak 15 (1.27, 4.25, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.155, support = 0.988, residual support = 1.95: O QB ALA 116 - HA ALA 116 10.000% * 98.8247% (0.16 10.0 1.00 1.97) = 98.825% kept HG LEU 50 - HA ALA 116 10.000% * 0.1976% (0.16 1.0 0.02 0.02) = 0.198% QG LYS+ 99 - HA ALA 116 10.000% * 0.1857% (0.15 1.0 0.02 0.02) = 0.186% HG13 ILE 79 - HA ALA 116 10.000% * 0.1857% (0.15 1.0 0.02 0.02) = 0.186% HG LEU 31 - HA ALA 116 10.000% * 0.1636% (0.13 1.0 0.02 0.02) = 0.164% QG2 THR 10 - HA ALA 116 10.000% * 0.1570% (0.12 1.0 0.02 0.02) = 0.157% HB3 LEU 31 - HA ALA 116 10.000% * 0.1126% (0.09 1.0 0.02 0.02) = 0.113% QG LYS+ 21 - HA ALA 116 10.000% * 0.0804% (0.06 1.0 0.02 0.02) = 0.080% HB3 LEU 61 - HA ALA 116 10.000% * 0.0595% (0.05 1.0 0.02 0.02) = 0.060% QG LYS+ 92 - HA ALA 116 10.000% * 0.0330% (0.03 1.0 0.02 0.02) = 0.033% Not enough quality. Peak unassigned. Peak 17 (4.25, 4.25, 52.55 ppm): 1 diagonal assignment: * HA ALA 116 - HA ALA 116 (0.03) kept Peak 18 (1.27, 1.27, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 116 - QB ALA 116 Peak unassigned. Peak 19 (4.22, 1.27, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (1.07, 1.07, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 81 - QB ALA 81 Peak unassigned. Peak 21 (5.24, 1.07, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 22 (1.40, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB ALA 65 - QB ALA 65 Peak unassigned. Peak 23 (4.34, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 24 (5.63, 5.63, 54.16 ppm): 1 diagonal assignment: * HA HIS 80 - HA HIS 80 (0.85) kept Peak 25 (3.29, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.707, support = 4.56, residual support = 91.3: O T HB2 HIS 80 - HA HIS 80 33.333% * 99.9304% (0.71 10.0 10.00 4.56 91.38) = 99.930% kept HD2 ARG+ 74 - HA HIS 80 33.333% * 0.0385% (0.27 1.0 1.00 0.02 0.10) = 0.039% QB TYR 77 - HA HIS 80 33.333% * 0.0311% (0.22 1.0 1.00 0.02 0.02) = 0.031% Peak 26 (2.59, 5.63, 54.16 ppm): 8 chemical-shift based assignments, quality = 0.846, support = 4.08, residual support = 85.5: O T HB3 HIS 80 - HA HIS 80 12.500% * 93.4874% (0.85 10.0 10.00 4.31 91.38) = 93.487% kept HB3 ASP- 75 - HA HIS 80 12.500% * 3.6691% (0.74 1.0 1.00 0.91 0.12) = 3.669% kept HB3 TYR 5 - HA HIS 80 12.500% * 2.5319% (0.88 1.0 1.00 0.53 3.18) = 2.532% kept HB3 ASP- 93 - HA HIS 80 12.500% * 0.0960% (0.88 1.0 1.00 0.02 0.02) = 0.096% QG MET 18 - HA HIS 80 12.500% * 0.0627% (0.57 1.0 1.00 0.02 0.02) = 0.063% HB3 ASP- 6 - HA HIS 80 12.500% * 0.0548% (0.50 1.0 1.00 0.02 0.02) = 0.055% QE LYS+ 99 - HA HIS 80 12.500% * 0.0510% (0.46 1.0 1.00 0.02 0.02) = 0.051% QB ASN 29 - HA HIS 80 12.500% * 0.0472% (0.43 1.0 1.00 0.02 0.02) = 0.047% Peak 27 (3.31, 3.31, 35.07 ppm): 1 diagonal assignment: * HB2 HIS 80 - HB2 HIS 80 (0.84) kept Peak 28 (2.60, 2.60, 35.07 ppm): 1 diagonal assignment: * HB3 HIS 80 - HB3 HIS 80 (0.88) kept Peak 29 (5.63, 2.60, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.891, support = 4.31, residual support = 91.4: O T HA HIS 80 - HB3 HIS 80 100.000% *100.0000% (0.89 10.0 10.00 4.31 91.38) = 100.000% kept Peak 30 (5.63, 3.31, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.874, support = 4.56, residual support = 91.4: O T HA HIS 80 - HB2 HIS 80 100.000% *100.0000% (0.87 10.0 10.00 4.56 91.38) = 100.000% kept Peak 31 (3.85, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 41 - HB THR 41 Peak unassigned. Peak 32 (0.96, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (4.51, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 55 (0.64, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 ILE 48 - QD1 ILE 48 Peak unassigned. Peak 56 (0.74, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 57 (1.19, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 59 (2.15, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 60 (1.30, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 61 (0.71, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 ILE 79 - QD1 ILE 79 Peak unassigned. Peak 62 (0.85, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 ILE 9 - QD1 ILE 9 Peak unassigned. Peak 64 (1.44, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 65 (1.50, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 66 (2.00, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 67 (0.83, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 68 (1.28, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 69 (1.47, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 70 (2.02, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 71 (5.53, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 72 (2.16, 2.16, 38.31 ppm): 1 diagonal assignment: * HB ILE 48 - HB ILE 48 (0.63) kept Peak 73 (0.65, 2.16, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.602, support = 4.56, residual support = 109.2: O QD1 ILE 48 - HB ILE 48 33.333% * 94.4859% (0.61 10.0 4.75 115.48) = 94.486% kept QD1 LEU 31 - HB ILE 48 33.333% * 5.4897% (0.54 1.0 1.29 0.95) = 5.490% kept QB ALA 24 - HB ILE 48 33.333% * 0.0244% (0.16 1.0 0.02 0.02) = 0.024% Peak 74 (0.75, 2.16, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.588, support = 4.15, residual support = 101.9: O QG2 ILE 48 - HB ILE 48 33.333% * 87.6529% (0.59 10.0 4.43 115.48) = 87.653% kept QD1 LEU 61 - HB ILE 48 33.333% * 10.0143% (0.54 1.0 2.49 7.16) = 10.014% kept QD2 LEU 35 - HB ILE 48 33.333% * 2.3327% (0.56 1.0 0.56 0.14) = 2.333% kept Peak 75 (1.20, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.531, support = 4.73, residual support = 110.3: O T HG13 ILE 48 - HB ILE 48 20.000% * 95.5028% (0.54 10.0 10.00 4.90 115.48) = 95.503% kept QG2 THR 10 - HB ILE 48 20.000% * 3.0014% (0.33 1.0 1.00 1.05 0.68) = 3.001% kept HB3 LEU 57 - HB ILE 48 20.000% * 1.3490% (0.11 1.0 1.00 1.40 1.02) = 1.349% kept QG2 THR 42 - HB ILE 48 20.000% * 0.0756% (0.43 1.0 1.00 0.02 0.02) = 0.076% QG LYS+ 118 - HB ILE 48 20.000% * 0.0712% (0.41 1.0 1.00 0.02 0.02) = 0.071% Peak 76 (1.29, 2.16, 38.31 ppm): 10 chemical-shift based assignments, quality = 0.473, support = 4.44, residual support = 103.3: O T HG12 ILE 48 - HB ILE 48 10.000% * 88.0834% (0.48 10.0 10.00 4.90 115.48) = 88.083% kept QG2 THR 10 - HB ILE 48 10.000% * 4.7245% (0.49 1.0 1.00 1.05 0.68) = 4.724% kept HB3 LYS+ 21 - HB ILE 48 10.000% * 3.7090% (0.24 1.0 1.00 1.71 22.74) = 3.709% kept QG LYS+ 21 - HB ILE 48 10.000% * 2.9926% (0.62 1.0 1.00 0.52 22.74) = 2.993% kept HB3 LEU 31 - HB ILE 48 10.000% * 0.1142% (0.62 1.0 1.00 0.02 0.95) = 0.114% QG LYS+ 92 - HB ILE 48 10.000% * 0.0923% (0.50 1.0 1.00 0.02 0.02) = 0.092% HG13 ILE 79 - HB ILE 48 10.000% * 0.0881% (0.48 1.0 1.00 0.02 0.02) = 0.088% QG LYS+ 99 - HB ILE 48 10.000% * 0.0881% (0.48 1.0 1.00 0.02 0.02) = 0.088% QB ALA 116 - HB ILE 48 10.000% * 0.0792% (0.43 1.0 1.00 0.02 0.02) = 0.079% HG LEU 50 - HB ILE 48 10.000% * 0.0287% (0.16 1.0 1.00 0.02 3.60) = 0.029% Peak 77 (2.02, 2.02, 39.28 ppm): 2 diagonal assignments: * HB ILE 79 - HB ILE 79 (0.94) kept HB ILE 9 - HB ILE 9 (0.23) kept Peak 78 (1.46, 2.02, 39.28 ppm): 12 chemical-shift based assignments, quality = 0.688, support = 4.32, residual support = 65.7: O T HG12 ILE 79 - HB ILE 79 8.333% * 39.1766% (0.99 10.0 10.00 5.47 111.77) = 39.177% kept T HG2 ARG+ 78 - HB ILE 79 8.333% * 20.7957% (0.52 1.0 10.00 4.84 60.14) = 20.796% kept T HG13 ILE 9 - HB ILE 79 8.333% * 16.2498% (0.41 1.0 10.00 2.19 14.10) = 16.250% kept QG2 THR 10 - HB ILE 79 8.333% * 8.9456% (0.98 1.0 1.00 4.57 31.26) = 8.946% kept O T HG13 ILE 9 - HB ILE 9 8.333% * 6.2288% (0.16 10.0 10.00 4.33 49.38) = 6.229% kept T HG12 ILE 79 - HB ILE 9 8.333% * 3.8738% (0.38 1.0 10.00 0.52 14.10) = 3.874% kept QG2 THR 10 - HB ILE 9 8.333% * 2.8115% (0.38 1.0 1.00 3.75 22.69) = 2.811% kept T HG2 ARG+ 78 - HB ILE 9 8.333% * 1.8770% (0.20 1.0 10.00 0.47 1.31) = 1.877% kept HB2 LYS+ 21 - HB ILE 79 8.333% * 0.0224% (0.56 1.0 1.00 0.02 0.02) = 0.022% HB2 LYS+ 21 - HB ILE 9 8.333% * 0.0086% (0.22 1.0 1.00 0.02 0.31) = 0.009% HB3 LYS+ 58 - HB ILE 79 8.333% * 0.0074% (0.19 1.0 1.00 0.02 0.02) = 0.007% HB3 LYS+ 58 - HB ILE 9 8.333% * 0.0029% (0.07 1.0 1.00 0.02 0.02) = 0.003% Peak 79 (1.27, 2.02, 39.28 ppm): 22 chemical-shift based assignments, quality = 0.868, support = 4.79, residual support = 79.4: O T HG13 ILE 79 - HB ILE 79 4.545% * 66.9581% (0.96 10.0 10.00 6.01 111.77) = 66.958% kept T HG LEU 50 - HB ILE 79 4.545% * 15.1704% (0.80 1.0 10.00 0.55 0.24) = 15.170% kept QG2 THR 10 - HB ILE 79 4.545% * 11.8079% (0.74 1.0 1.00 4.57 31.26) = 11.808% kept QG2 THR 10 - HB ILE 9 4.545% * 3.7111% (0.28 1.0 1.00 3.75 22.69) = 3.711% kept HG LEU 31 - HB ILE 79 4.545% * 1.1588% (0.60 1.0 1.00 0.55 0.02) = 1.159% kept T HG13 ILE 79 - HB ILE 9 4.545% * 0.2567% (0.37 1.0 10.00 0.02 14.10) = 0.257% QG LYS+ 21 - HB ILE 79 4.545% * 0.2165% (0.52 1.0 1.00 0.12 0.02) = 0.216% T HG LEU 50 - HB ILE 9 4.545% * 0.2130% (0.31 1.0 10.00 0.02 0.82) = 0.213% HB3 LEU 31 - HB ILE 79 4.545% * 0.2092% (0.68 1.0 1.00 0.09 0.02) = 0.209% QB ALA 116 - HB ILE 79 4.545% * 0.0688% (0.99 1.0 1.00 0.02 0.02) = 0.069% QG LYS+ 99 - HB ILE 79 4.545% * 0.0670% (0.96 1.0 1.00 0.02 0.02) = 0.067% QB ALA 116 - HB ILE 9 4.545% * 0.0264% (0.38 1.0 1.00 0.02 0.02) = 0.026% QG LYS+ 99 - HB ILE 9 4.545% * 0.0257% (0.37 1.0 1.00 0.02 0.02) = 0.026% HB3 LEU 31 - HB ILE 9 4.545% * 0.0183% (0.26 1.0 1.00 0.02 0.02) = 0.018% QG LYS+ 92 - HB ILE 79 4.545% * 0.0173% (0.25 1.0 1.00 0.02 0.02) = 0.017% HG LEU 31 - HB ILE 9 4.545% * 0.0161% (0.23 1.0 1.00 0.02 0.02) = 0.016% HG12 ILE 48 - HB ILE 79 4.545% * 0.0154% (0.22 1.0 1.00 0.02 0.02) = 0.015% QG LYS+ 21 - HB ILE 9 4.545% * 0.0140% (0.20 1.0 1.00 0.02 0.31) = 0.014% HB3 LEU 61 - HB ILE 79 4.545% * 0.0122% (0.17 1.0 1.00 0.02 0.02) = 0.012% QG LYS+ 92 - HB ILE 9 4.545% * 0.0066% (0.10 1.0 1.00 0.02 0.02) = 0.007% HG12 ILE 48 - HB ILE 9 4.545% * 0.0059% (0.08 1.0 1.00 0.02 0.02) = 0.006% HB3 LEU 61 - HB ILE 9 4.545% * 0.0047% (0.07 1.0 1.00 0.02 0.02) = 0.005% Peak 80 (0.84, 2.02, 39.28 ppm): 22 chemical-shift based assignments, quality = 0.724, support = 4.19, residual support = 80.6: O QG2 ILE 79 - HB ILE 79 4.545% * 54.2826% (0.97 10.0 5.14 111.77) = 54.283% kept O QG2 ILE 9 - HB ILE 9 4.545% * 20.0807% (0.36 10.0 3.74 49.38) = 20.081% kept O QD1 ILE 9 - HB ILE 9 4.545% * 18.4137% (0.33 10.0 2.99 49.38) = 18.414% kept QG2 ILE 9 - HB ILE 79 4.545% * 3.7107% (0.94 1.0 1.42 14.10) = 3.711% kept QD1 ILE 9 - HB ILE 79 4.545% * 3.0793% (0.86 1.0 1.28 14.10) = 3.079% kept QG2 VAL 84 - HB ILE 79 4.545% * 0.0549% (0.99 1.0 0.02 0.02) = 0.055% QG2 VAL 39 - HB ILE 79 4.545% * 0.0534% (0.96 1.0 0.02 0.02) = 0.053% QG1 VAL 84 - HB ILE 79 4.545% * 0.0511% (0.92 1.0 0.02 0.02) = 0.051% HG LEU 71 - HB ILE 79 4.545% * 0.0497% (0.89 1.0 0.02 0.29) = 0.050% QD1 LEU 68 - HB ILE 79 4.545% * 0.0336% (0.60 1.0 0.02 0.02) = 0.034% QD2 LEU 37 - HB ILE 79 4.545% * 0.0291% (0.52 1.0 0.02 0.02) = 0.029% QG2 VAL 84 - HB ILE 9 4.545% * 0.0210% (0.38 1.0 0.02 0.02) = 0.021% QG2 ILE 79 - HB ILE 9 4.545% * 0.0208% (0.37 1.0 0.02 14.10) = 0.021% QG2 VAL 39 - HB ILE 9 4.545% * 0.0205% (0.37 1.0 0.02 0.02) = 0.020% QG1 VAL 84 - HB ILE 9 4.545% * 0.0196% (0.35 1.0 0.02 0.02) = 0.020% HG LEU 71 - HB ILE 9 4.545% * 0.0190% (0.34 1.0 0.02 0.18) = 0.019% QD1 LEU 50 - HB ILE 79 4.545% * 0.0138% (0.25 1.0 0.02 0.24) = 0.014% QD1 LEU 68 - HB ILE 9 4.545% * 0.0129% (0.23 1.0 0.02 0.02) = 0.013% QD2 LEU 61 - HB ILE 79 4.545% * 0.0123% (0.22 1.0 0.02 0.02) = 0.012% QD2 LEU 37 - HB ILE 9 4.545% * 0.0112% (0.20 1.0 0.02 0.02) = 0.011% QD1 LEU 50 - HB ILE 9 4.545% * 0.0053% (0.10 1.0 0.02 0.82) = 0.005% QD2 LEU 61 - HB ILE 9 4.545% * 0.0047% (0.08 1.0 0.02 0.02) = 0.005% Peak 82 (0.71, 2.02, 39.28 ppm): 16 chemical-shift based assignments, quality = 0.906, support = 4.4, residual support = 95.0: O QD1 ILE 79 - HB ILE 79 6.250% * 84.7809% (0.92 10.0 1.00 5.04 111.77) = 84.781% kept QG2 VAL 4 - HB ILE 79 6.250% * 4.9148% (0.92 1.0 1.00 1.16 0.59) = 4.915% kept QG2 VAL 73 - HB ILE 79 6.250% * 3.7227% (0.89 1.0 1.00 0.90 4.94) = 3.723% kept QG1 VAL 4 - HB ILE 79 6.250% * 3.0591% (0.96 1.0 1.00 0.69 0.59) = 3.059% kept QG1 VAL 82 - HB ILE 79 6.250% * 1.6934% (0.48 1.0 1.00 0.76 0.02) = 1.693% kept QD1 LEU 57 - HB ILE 79 6.250% * 1.3070% (0.92 1.0 1.00 0.31 0.02) = 1.307% kept T QD2 LEU 35 - HB ILE 79 6.250% * 0.2290% (0.25 1.0 10.00 0.02 0.02) = 0.229% T QD2 LEU 35 - HB ILE 9 6.250% * 0.0878% (0.10 1.0 10.00 0.02 0.02) = 0.088% QG1 VAL 4 - HB ILE 9 6.250% * 0.0340% (0.37 1.0 1.00 0.02 0.02) = 0.034% QD1 ILE 79 - HB ILE 9 6.250% * 0.0325% (0.35 1.0 1.00 0.02 14.10) = 0.032% QG2 VAL 4 - HB ILE 9 6.250% * 0.0325% (0.35 1.0 1.00 0.02 0.02) = 0.032% QD1 LEU 57 - HB ILE 9 6.250% * 0.0325% (0.35 1.0 1.00 0.02 0.02) = 0.032% QG2 VAL 73 - HB ILE 9 6.250% * 0.0316% (0.34 1.0 1.00 0.02 0.02) = 0.032% QG2 ILE 48 - HB ILE 79 6.250% * 0.0182% (0.20 1.0 1.00 0.02 0.02) = 0.018% QG1 VAL 82 - HB ILE 9 6.250% * 0.0171% (0.19 1.0 1.00 0.02 0.15) = 0.017% QG2 ILE 48 - HB ILE 9 6.250% * 0.0070% (0.08 1.0 1.00 0.02 0.02) = 0.007% Peak 83 (2.01, 2.01, 39.28 ppm): 2 diagonal assignments: * HB ILE 9 - HB ILE 9 (0.89) kept HB ILE 79 - HB ILE 79 (0.28) kept Peak 84 (1.28, 1.28, 27.95 ppm): 2 diagonal assignments: * HG13 ILE 79 - HG13 ILE 79 (0.96) kept HG LEU 50 - HG LEU 50 (0.06) kept Peak 85 (1.47, 1.28, 27.95 ppm): 14 chemical-shift based assignments, quality = 0.904, support = 4.94, residual support = 97.5: O HG12 ILE 79 - HG13 ILE 79 7.143% * 79.7057% (0.96 10.0 1.00 5.40 111.77) = 79.706% kept QG2 THR 10 - HG13 ILE 79 7.143% * 10.0176% (0.95 1.0 1.00 2.54 31.26) = 10.018% kept HG2 ARG+ 78 - HG13 ILE 79 7.143% * 8.4431% (0.47 1.0 1.00 4.34 60.14) = 8.443% kept HG13 ILE 9 - HG13 ILE 79 7.143% * 1.2909% (0.36 1.0 1.00 0.86 14.10) = 1.291% kept T HB2 LYS+ 21 - HG13 ILE 79 7.143% * 0.4845% (0.58 1.0 10.00 0.02 0.02) = 0.485% HB3 LYS+ 58 - HG13 ILE 79 7.143% * 0.0153% (0.18 1.0 1.00 0.02 0.02) = 0.015% QG LYS+ 33 - HG13 ILE 79 7.143% * 0.0123% (0.15 1.0 1.00 0.02 0.02) = 0.012% HG12 ILE 79 - HG LEU 50 7.143% * 0.0080% (0.10 1.0 1.00 0.02 0.24) = 0.008% QG2 THR 10 - HG LEU 50 7.143% * 0.0079% (0.10 1.0 1.00 0.02 1.85) = 0.008% HB2 LYS+ 21 - HG LEU 50 7.143% * 0.0049% (0.06 1.0 1.00 0.02 0.66) = 0.005% HG2 ARG+ 78 - HG LEU 50 7.143% * 0.0039% (0.05 1.0 1.00 0.02 0.02) = 0.004% HG13 ILE 9 - HG LEU 50 7.143% * 0.0030% (0.04 1.0 1.00 0.02 0.82) = 0.003% HB3 LYS+ 58 - HG LEU 50 7.143% * 0.0015% (0.02 1.0 1.00 0.02 0.89) = 0.002% QG LYS+ 33 - HG LEU 50 7.143% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 86 (2.03, 1.28, 27.95 ppm): 26 chemical-shift based assignments, quality = 0.927, support = 5.91, residual support = 109.4: O T HB ILE 79 - HG13 ILE 79 3.846% * 97.1902% (0.95 10.0 10.00 6.01 111.77) = 97.190% kept HG3 GLN 49 - HG LEU 50 3.846% * 1.5220% (0.07 1.0 1.00 4.50 51.48) = 1.522% kept T HB ILE 9 - HG13 ILE 79 3.846% * 0.3345% (0.33 1.0 10.00 0.02 14.10) = 0.334% HB VAL 114 - HG13 ILE 79 3.846% * 0.0981% (0.96 1.0 1.00 0.02 0.02) = 0.098% T HB ILE 79 - HG LEU 50 3.846% * 0.0977% (0.10 1.0 10.00 0.02 0.24) = 0.098% QB MET 18 - HG13 ILE 79 3.846% * 0.0972% (0.95 1.0 1.00 0.02 0.14) = 0.097% QB LYS+ 99 - HG13 ILE 79 3.846% * 0.0972% (0.95 1.0 1.00 0.02 0.02) = 0.097% HB VAL 97 - HG13 ILE 79 3.846% * 0.0905% (0.89 1.0 1.00 0.02 0.02) = 0.091% QG MET 96 - HG13 ILE 79 3.846% * 0.0851% (0.83 1.0 1.00 0.02 0.02) = 0.085% HG3 GLU- 60 - HG13 ILE 79 3.846% * 0.0749% (0.73 1.0 1.00 0.02 0.02) = 0.075% HG3 GLN 49 - HG13 ILE 79 3.846% * 0.0674% (0.66 1.0 1.00 0.02 1.56) = 0.067% HG3 MET 46 - HG13 ILE 79 3.846% * 0.0555% (0.54 1.0 1.00 0.02 1.75) = 0.056% HB3 LYS+ 34 - HG13 ILE 79 3.846% * 0.0477% (0.47 1.0 1.00 0.02 0.02) = 0.048% T HB ILE 9 - HG LEU 50 3.846% * 0.0336% (0.03 1.0 10.00 0.02 0.82) = 0.034% QG MET 102 - HG13 ILE 79 3.846% * 0.0245% (0.24 1.0 1.00 0.02 0.02) = 0.024% HB2 GLU- 19 - HG13 ILE 79 3.846% * 0.0151% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB VAL 114 - HG LEU 50 3.846% * 0.0099% (0.10 1.0 1.00 0.02 0.02) = 0.010% QB MET 18 - HG LEU 50 3.846% * 0.0098% (0.10 1.0 1.00 0.02 0.47) = 0.010% QB LYS+ 99 - HG LEU 50 3.846% * 0.0098% (0.10 1.0 1.00 0.02 0.02) = 0.010% HB VAL 97 - HG LEU 50 3.846% * 0.0091% (0.09 1.0 1.00 0.02 0.02) = 0.009% QG MET 96 - HG LEU 50 3.846% * 0.0085% (0.08 1.0 1.00 0.02 0.02) = 0.009% HG3 GLU- 60 - HG LEU 50 3.846% * 0.0075% (0.07 1.0 1.00 0.02 3.25) = 0.008% HG3 MET 46 - HG LEU 50 3.846% * 0.0056% (0.05 1.0 1.00 0.02 0.02) = 0.006% HB3 LYS+ 34 - HG LEU 50 3.846% * 0.0048% (0.05 1.0 1.00 0.02 0.02) = 0.005% QG MET 102 - HG LEU 50 3.846% * 0.0025% (0.02 1.0 1.00 0.02 0.02) = 0.002% HB2 GLU- 19 - HG LEU 50 3.846% * 0.0015% (0.01 1.0 1.00 0.02 0.02) = 0.002% Peak 87 (0.83, 1.28, 27.95 ppm): 20 chemical-shift based assignments, quality = 0.924, support = 4.83, residual support = 107.9: O QG2 ILE 79 - HG13 ILE 79 5.000% * 96.2764% (0.94 10.0 5.00 111.77) = 96.276% kept QG2 ILE 9 - HG13 ILE 79 5.000% * 2.2547% (0.73 1.0 0.60 14.10) = 2.255% kept QG1 VAL 84 - HG13 ILE 79 5.000% * 0.6516% (0.70 1.0 0.18 0.02) = 0.652% HG LEU 71 - HG13 ILE 79 5.000% * 0.4038% (0.96 1.0 0.08 0.29) = 0.404% QG2 VAL 84 - HG13 ILE 79 5.000% * 0.0948% (0.93 1.0 0.02 0.02) = 0.095% QG2 VAL 39 - HG13 ILE 79 5.000% * 0.0786% (0.77 1.0 0.02 0.02) = 0.079% QD1 ILE 9 - HG13 ILE 79 5.000% * 0.0635% (0.62 1.0 0.02 14.10) = 0.064% QD2 LEU 61 - HG13 ILE 79 5.000% * 0.0404% (0.40 1.0 0.02 0.02) = 0.040% QD1 LEU 68 - HG13 ILE 79 5.000% * 0.0369% (0.36 1.0 0.02 0.02) = 0.037% QD2 LEU 37 - HG13 ILE 79 5.000% * 0.0303% (0.30 1.0 0.02 0.02) = 0.030% HG LEU 71 - HG LEU 50 5.000% * 0.0098% (0.10 1.0 0.02 0.18) = 0.010% QG2 ILE 79 - HG LEU 50 5.000% * 0.0097% (0.09 1.0 0.02 0.24) = 0.010% QG2 VAL 84 - HG LEU 50 5.000% * 0.0095% (0.09 1.0 0.02 0.02) = 0.010% QG2 VAL 39 - HG LEU 50 5.000% * 0.0079% (0.08 1.0 0.02 0.02) = 0.008% QG2 ILE 9 - HG LEU 50 5.000% * 0.0075% (0.07 1.0 0.02 0.82) = 0.008% QG1 VAL 84 - HG LEU 50 5.000% * 0.0072% (0.07 1.0 0.02 0.02) = 0.007% QD1 ILE 9 - HG LEU 50 5.000% * 0.0064% (0.06 1.0 0.02 0.82) = 0.006% QD2 LEU 61 - HG LEU 50 5.000% * 0.0041% (0.04 1.0 0.02 2.52) = 0.004% QD1 LEU 68 - HG LEU 50 5.000% * 0.0037% (0.04 1.0 0.02 21.80) = 0.004% QD2 LEU 37 - HG LEU 50 5.000% * 0.0030% (0.03 1.0 0.02 0.02) = 0.003% Peak 88 (0.71, 1.28, 27.95 ppm): 16 chemical-shift based assignments, quality = 0.865, support = 3.29, residual support = 67.0: O QD1 ILE 79 - HG13 ILE 79 6.250% * 58.5202% (0.91 10.0 1.00 4.88 111.77) = 58.520% kept T QG2 VAL 73 - HG13 ILE 79 6.250% * 31.6341% (0.89 1.0 10.00 1.11 4.94) = 31.634% kept QG2 VAL 4 - HG13 ILE 79 6.250% * 3.2834% (0.91 1.0 1.00 1.12 0.59) = 3.283% kept T QG2 VAL 73 - HG LEU 50 6.250% * 3.1079% (0.09 1.0 10.00 1.08 0.71) = 3.108% kept QG1 VAL 4 - HG13 ILE 79 6.250% * 2.0971% (0.94 1.0 1.00 0.69 0.59) = 2.097% kept QD1 LEU 57 - HG13 ILE 79 6.250% * 0.7995% (0.91 1.0 1.00 0.27 0.02) = 0.799% QG1 VAL 82 - HG13 ILE 79 6.250% * 0.5037% (0.51 1.0 1.00 0.31 0.02) = 0.504% QD2 LEU 35 - HG13 ILE 79 6.250% * 0.0138% (0.21 1.0 1.00 0.02 0.02) = 0.014% QG2 ILE 48 - HG13 ILE 79 6.250% * 0.0108% (0.17 1.0 1.00 0.02 0.02) = 0.011% QG1 VAL 4 - HG LEU 50 6.250% * 0.0061% (0.09 1.0 1.00 0.02 0.02) = 0.006% QD1 ILE 79 - HG LEU 50 6.250% * 0.0059% (0.09 1.0 1.00 0.02 0.24) = 0.006% QG2 VAL 4 - HG LEU 50 6.250% * 0.0059% (0.09 1.0 1.00 0.02 0.02) = 0.006% QD1 LEU 57 - HG LEU 50 6.250% * 0.0059% (0.09 1.0 1.00 0.02 7.25) = 0.006% QG1 VAL 82 - HG LEU 50 6.250% * 0.0033% (0.05 1.0 1.00 0.02 0.02) = 0.003% QD2 LEU 35 - HG LEU 50 6.250% * 0.0014% (0.02 1.0 1.00 0.02 0.46) = 0.001% QG2 ILE 48 - HG LEU 50 6.250% * 0.0011% (0.02 1.0 1.00 0.02 3.60) = 0.001% Peak 89 (5.53, 5.53, 58.37 ppm): 1 diagonal assignment: * HA ILE 9 - HA ILE 9 (0.79) kept Peak 90 (2.00, 5.53, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.652, support = 4.36, residual support = 38.9: O T HB ILE 9 - HA ILE 9 7.692% * 70.5224% (0.79 10.0 10.00 5.31 49.38) = 70.522% kept T HB ILE 79 - HA ILE 9 7.692% * 28.9926% (0.33 1.0 10.00 2.14 14.10) = 28.993% kept QG MET 102 - HA ILE 9 7.692% * 0.0691% (0.78 1.0 1.00 0.02 0.02) = 0.069% HB3 LYS+ 34 - HA ILE 9 7.692% * 0.0681% (0.76 1.0 1.00 0.02 0.02) = 0.068% HG3 MET 46 - HA ILE 9 7.692% * 0.0651% (0.73 1.0 1.00 0.02 2.95) = 0.065% HB2 GLU- 19 - HA ILE 9 7.692% * 0.0632% (0.71 1.0 1.00 0.02 0.13) = 0.063% HB3 MET 26 - HA ILE 9 7.692% * 0.0565% (0.63 1.0 1.00 0.02 1.53) = 0.056% HG3 GLU- 60 - HA ILE 9 7.692% * 0.0539% (0.60 1.0 1.00 0.02 0.52) = 0.054% QB LYS+ 99 - HA ILE 9 7.692% * 0.0290% (0.33 1.0 1.00 0.02 0.02) = 0.029% HG2 PRO 17 - HA ILE 9 7.692% * 0.0241% (0.27 1.0 1.00 0.02 0.22) = 0.024% HB VAL 114 - HA ILE 9 7.692% * 0.0241% (0.27 1.0 1.00 0.02 0.02) = 0.024% QB MET 18 - HA ILE 9 7.692% * 0.0196% (0.22 1.0 1.00 0.02 10.99) = 0.020% HB VAL 97 - HA ILE 9 7.692% * 0.0124% (0.14 1.0 1.00 0.02 0.02) = 0.012% Peak 91 (1.49, 5.53, 58.37 ppm): 8 chemical-shift based assignments, quality = 0.506, support = 3.15, residual support = 37.0: O T HG12 ILE 9 - HA ILE 9 12.500% * 61.4200% (0.54 10.0 10.00 3.62 49.38) = 61.420% kept T HG12 ILE 79 - HA ILE 9 12.500% * 23.1301% (0.24 1.0 10.00 1.68 14.10) = 23.130% kept QG2 THR 10 - HA ILE 9 12.500% * 15.1654% (0.76 1.0 1.00 3.51 22.69) = 15.165% kept QG LYS+ 33 - HA ILE 9 12.500% * 0.0846% (0.75 1.0 1.00 0.02 0.02) = 0.085% HB3 ARG+ 47 - HA ILE 9 12.500% * 0.0776% (0.69 1.0 1.00 0.02 1.17) = 0.078% HB2 LYS+ 21 - HA ILE 9 12.500% * 0.0747% (0.66 1.0 1.00 0.02 0.31) = 0.075% HB3 LYS+ 58 - HA ILE 9 12.500% * 0.0254% (0.22 1.0 1.00 0.02 0.02) = 0.025% QD LYS+ 32 - HA ILE 9 12.500% * 0.0223% (0.20 1.0 1.00 0.02 0.02) = 0.022% Peak 93 (0.84, 5.53, 58.37 ppm): 12 chemical-shift based assignments, quality = 0.763, support = 4.36, residual support = 47.4: O QG2 ILE 9 - HA ILE 9 8.333% * 77.6185% (0.78 10.0 4.52 49.38) = 77.618% kept QD1 ILE 9 - HA ILE 9 8.333% * 17.0340% (0.73 1.0 4.66 49.38) = 17.034% kept QG2 ILE 79 - HA ILE 9 8.333% * 4.8971% (0.75 1.0 1.31 14.10) = 4.897% kept QG2 VAL 39 - HA ILE 9 8.333% * 0.0785% (0.78 1.0 0.02 0.02) = 0.078% QG2 VAL 84 - HA ILE 9 8.333% * 0.0764% (0.76 1.0 0.02 0.02) = 0.076% QG1 VAL 84 - HA ILE 9 8.333% * 0.0764% (0.76 1.0 0.02 0.02) = 0.076% HG LEU 71 - HA ILE 9 8.333% * 0.0661% (0.66 1.0 0.02 0.18) = 0.066% QD1 LEU 68 - HA ILE 9 8.333% * 0.0544% (0.54 1.0 0.02 0.02) = 0.054% QD2 LEU 37 - HA ILE 9 8.333% * 0.0480% (0.48 1.0 0.02 0.02) = 0.048% QD1 LEU 50 - HA ILE 9 8.333% * 0.0244% (0.24 1.0 0.02 0.82) = 0.024% QD2 LEU 61 - HA ILE 9 8.333% * 0.0139% (0.14 1.0 0.02 0.02) = 0.014% QD1 LEU 7 - HA ILE 9 8.333% * 0.0122% (0.12 1.0 0.02 0.45) = 0.012% Peak 94 (1.45, 5.53, 58.37 ppm): 8 chemical-shift based assignments, quality = 0.723, support = 3.09, residual support = 24.4: O T HG13 ILE 9 - HA ILE 9 12.500% * 41.2585% (0.79 10.0 10.00 4.61 49.38) = 41.258% kept T HG2 ARG+ 78 - HA ILE 9 12.500% * 38.4333% (0.78 1.0 10.00 1.88 1.31) = 38.433% kept T HG12 ILE 79 - HA ILE 9 12.500% * 13.0069% (0.30 1.0 10.00 1.68 14.10) = 13.007% kept QG2 THR 10 - HA ILE 9 12.500% * 7.2492% (0.79 1.0 1.00 3.51 22.69) = 7.249% kept QB ALA 13 - HA ILE 9 12.500% * 0.0185% (0.35 1.0 1.00 0.02 0.02) = 0.019% HG2 LYS+ 58 - HA ILE 9 12.500% * 0.0141% (0.27 1.0 1.00 0.02 0.02) = 0.014% HG2 LYS+ 66 - HA ILE 9 12.500% * 0.0103% (0.20 1.0 1.00 0.02 0.13) = 0.010% HG3 LYS+ 66 - HA ILE 9 12.500% * 0.0092% (0.18 1.0 1.00 0.02 0.13) = 0.009% Peak 95 (4.85, 4.85, 58.69 ppm): 1 diagonal assignment: * HA ILE 79 - HA ILE 79 (0.99) kept Peak 96 (2.02, 4.85, 58.69 ppm): 14 chemical-shift based assignments, quality = 0.961, support = 6.06, residual support = 106.7: O T HB ILE 79 - HA ILE 79 7.143% * 95.4015% (0.98 10.0 10.00 6.33 111.77) = 95.402% kept HG3 GLN 49 - HA ILE 79 7.143% * 1.7688% (0.56 1.0 1.00 0.65 1.56) = 1.769% kept HG3 MET 46 - HA ILE 79 7.143% * 1.7589% (0.68 1.0 1.00 0.54 1.75) = 1.759% kept T HB ILE 9 - HA ILE 79 7.143% * 0.4287% (0.44 1.0 10.00 0.02 14.10) = 0.429% QB LYS+ 99 - HA ILE 79 7.143% * 0.0954% (0.98 1.0 1.00 0.02 0.02) = 0.095% HB VAL 114 - HA ILE 79 7.143% * 0.0937% (0.97 1.0 1.00 0.02 0.02) = 0.094% QB MET 18 - HA ILE 79 7.143% * 0.0904% (0.93 1.0 1.00 0.02 0.14) = 0.090% HG3 GLU- 60 - HA ILE 79 7.143% * 0.0829% (0.86 1.0 1.00 0.02 0.02) = 0.083% HB VAL 97 - HA ILE 79 7.143% * 0.0799% (0.82 1.0 1.00 0.02 0.02) = 0.080% QG MET 96 - HA ILE 79 7.143% * 0.0731% (0.75 1.0 1.00 0.02 0.02) = 0.073% HB3 LYS+ 34 - HA ILE 79 7.143% * 0.0580% (0.60 1.0 1.00 0.02 0.02) = 0.058% QG MET 102 - HA ILE 79 7.143% * 0.0326% (0.34 1.0 1.00 0.02 0.02) = 0.033% HB2 GLU- 19 - HA ILE 79 7.143% * 0.0213% (0.22 1.0 1.00 0.02 0.02) = 0.021% HB3 MET 26 - HA ILE 79 7.143% * 0.0148% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 97 (1.47, 4.85, 58.69 ppm): 8 chemical-shift based assignments, quality = 0.842, support = 4.0, residual support = 67.3: T QG2 THR 10 - HA ILE 79 12.500% * 42.8854% (0.97 1.0 10.00 2.81 31.26) = 42.885% kept O T HG12 ILE 79 - HA ILE 79 12.500% * 41.2055% (0.93 10.0 10.00 5.47 111.77) = 41.206% kept T HG2 ARG+ 78 - HA ILE 79 12.500% * 12.1112% (0.27 1.0 10.00 4.20 60.14) = 12.111% kept T HG13 ILE 9 - HA ILE 79 12.500% * 3.7291% (0.20 1.0 10.00 0.87 14.10) = 3.729% kept HB2 LYS+ 21 - HA ILE 79 12.500% * 0.0364% (0.82 1.0 1.00 0.02 0.02) = 0.036% QG LYS+ 33 - HA ILE 79 12.500% * 0.0134% (0.30 1.0 1.00 0.02 0.02) = 0.013% HB3 ARG+ 47 - HA ILE 79 12.500% * 0.0097% (0.22 1.0 1.00 0.02 2.44) = 0.010% HB3 LYS+ 58 - HA ILE 79 12.500% * 0.0093% (0.21 1.0 1.00 0.02 0.02) = 0.009% Peak 99 (0.83, 4.85, 58.69 ppm): 10 chemical-shift based assignments, quality = 0.86, support = 5.1, residual support = 106.7: O QG2 ILE 79 - HA ILE 79 10.000% * 95.0404% (0.88 10.0 5.34 111.77) = 95.040% kept QG2 ILE 9 - HA ILE 79 10.000% * 2.0047% (0.60 1.0 0.62 14.10) = 2.005% kept QD1 ILE 9 - HA ILE 79 10.000% * 1.4286% (0.48 1.0 0.55 14.10) = 1.429% kept QG1 VAL 84 - HA ILE 79 10.000% * 0.8304% (0.56 1.0 0.28 0.02) = 0.830% HG LEU 71 - HA ILE 79 10.000% * 0.4280% (0.97 1.0 0.08 0.29) = 0.428% QG2 VAL 84 - HA ILE 79 10.000% * 0.0919% (0.86 1.0 0.02 0.02) = 0.092% QG2 VAL 39 - HA ILE 79 10.000% * 0.0686% (0.64 1.0 0.02 0.02) = 0.069% QD2 LEU 61 - HA ILE 79 10.000% * 0.0600% (0.56 1.0 0.02 0.02) = 0.060% QD1 LEU 68 - HA ILE 79 10.000% * 0.0264% (0.25 1.0 0.02 0.02) = 0.026% QD2 LEU 37 - HA ILE 79 10.000% * 0.0210% (0.20 1.0 0.02 0.02) = 0.021% Peak 101 (1.27, 4.85, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.826, support = 3.78, residual support = 58.5: O T HG13 ILE 79 - HA ILE 79 9.091% * 42.5049% (0.88 10.0 10.00 6.07 111.77) = 42.505% kept T QG2 THR 10 - HA ILE 79 9.091% * 34.8867% (0.73 1.0 10.00 2.81 31.26) = 34.887% kept T HG LEU 50 - HA ILE 79 9.091% * 21.3732% (0.88 1.0 10.00 1.01 0.24) = 21.373% kept HG LEU 31 - HA ILE 79 9.091% * 1.0741% (0.72 1.0 1.00 0.62 0.02) = 1.074% kept QB ALA 116 - HA ILE 79 9.091% * 0.0448% (0.93 1.0 1.00 0.02 0.02) = 0.045% QG LYS+ 99 - HA ILE 79 9.091% * 0.0425% (0.88 1.0 1.00 0.02 0.02) = 0.043% HB3 LEU 31 - HA ILE 79 9.091% * 0.0268% (0.56 1.0 1.00 0.02 0.02) = 0.027% QG LYS+ 21 - HA ILE 79 9.091% * 0.0195% (0.41 1.0 1.00 0.02 0.02) = 0.019% HB3 LEU 61 - HA ILE 79 9.091% * 0.0118% (0.25 1.0 1.00 0.02 0.02) = 0.012% QG LYS+ 92 - HA ILE 79 9.091% * 0.0083% (0.17 1.0 1.00 0.02 0.02) = 0.008% HG12 ILE 48 - HA ILE 79 9.091% * 0.0073% (0.15 1.0 1.00 0.02 0.02) = 0.007% Peak 102 (0.71, 4.85, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.97, support = 3.44, residual support = 64.0: QD1 ILE 79 - HA ILE 79 14.286% * 56.6480% (0.98 5.26 111.77) = 56.648% kept QG1 VAL 4 - HA ILE 79 14.286% * 15.7778% (0.99 1.45 0.59) = 15.778% kept QG2 VAL 73 - HA ILE 79 14.286% * 11.2762% (0.97 1.06 4.94) = 11.276% kept QG2 VAL 4 - HA ILE 79 14.286% * 9.5652% (0.98 0.89 0.59) = 9.565% kept QD1 LEU 57 - HA ILE 79 14.286% * 4.4454% (0.98 0.41 0.02) = 4.445% kept QG1 VAL 82 - HA ILE 79 14.286% * 2.2539% (0.64 0.32 0.02) = 2.254% kept QD2 LEU 35 - HA ILE 79 14.286% * 0.0335% (0.15 0.02 0.02) = 0.034% Peak 103 (4.95, 4.95, 58.05 ppm): 1 diagonal assignment: * HA ILE 48 - HA ILE 48 (0.97) kept Peak 104 (2.15, 4.95, 58.05 ppm): 4 chemical-shift based assignments, quality = 0.804, support = 5.34, residual support = 115.1: O T HB ILE 48 - HA ILE 48 25.000% * 99.6618% (0.81 10.0 10.00 5.36 115.48) = 99.662% kept T QG GLU- 101 - HA ILE 48 25.000% * 0.2361% (0.19 1.0 10.00 0.02 0.02) = 0.236% HB2 GLU- 36 - HA ILE 48 25.000% * 0.0724% (0.59 1.0 1.00 0.02 0.02) = 0.072% QG GLU- 98 - HA ILE 48 25.000% * 0.0298% (0.24 1.0 1.00 0.02 0.02) = 0.030% Peak 105 (1.29, 4.95, 58.05 ppm): 10 chemical-shift based assignments, quality = 0.84, support = 4.05, residual support = 55.8: O T HG12 ILE 48 - HA ILE 48 10.000% * 36.4835% (0.93 10.0 10.00 5.23 115.48) = 36.484% kept T QG LYS+ 21 - HA ILE 48 10.000% * 35.7611% (0.91 1.0 10.00 2.65 22.74) = 35.761% kept T HB3 LYS+ 21 - HA ILE 48 10.000% * 24.4557% (0.62 1.0 10.00 4.68 22.74) = 24.456% kept QG2 THR 10 - HA ILE 48 10.000% * 2.6738% (0.77 1.0 1.00 1.76 0.68) = 2.674% kept T QG LYS+ 92 - HA ILE 48 10.000% * 0.3706% (0.95 1.0 10.00 0.02 0.02) = 0.371% T QG LYS+ 99 - HA ILE 48 10.000% * 0.1840% (0.47 1.0 10.00 0.02 0.02) = 0.184% HB3 LEU 31 - HA ILE 48 10.000% * 0.0316% (0.81 1.0 1.00 0.02 0.95) = 0.032% HG13 ILE 79 - HA ILE 48 10.000% * 0.0184% (0.47 1.0 1.00 0.02 0.02) = 0.018% QB ALA 116 - HA ILE 48 10.000% * 0.0155% (0.40 1.0 1.00 0.02 0.02) = 0.016% HG2 LYS+ 20 - HA ILE 48 10.000% * 0.0058% (0.15 1.0 1.00 0.02 0.28) = 0.006% Peak 106 (0.65, 4.95, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.899, support = 4.54, residual support = 101.5: QD1 ILE 48 - HA ILE 48 33.333% * 87.8331% (0.91 5.06 115.48) = 87.833% kept QD1 LEU 31 - HA ILE 48 33.333% * 12.0648% (0.81 0.79 0.95) = 12.065% kept QB ALA 24 - HA ILE 48 33.333% * 0.1021% (0.27 0.02 0.02) = 0.102% Peak 108 (1.18, 4.95, 58.05 ppm): 7 chemical-shift based assignments, quality = 0.683, support = 4.88, residual support = 105.6: O T HG13 ILE 48 - HA ILE 48 14.286% * 91.4352% (0.70 10.0 10.00 5.23 115.48) = 91.435% kept QG2 THR 10 - HA ILE 48 14.286% * 5.1687% (0.45 1.0 1.00 1.76 0.68) = 5.169% kept HB3 LEU 57 - HA ILE 48 14.286% * 2.2659% (0.84 1.0 1.00 0.41 1.02) = 2.266% kept T HG2 ARG+ 74 - HA ILE 48 14.286% * 0.8146% (0.62 1.0 10.00 0.02 0.02) = 0.815% QG LYS+ 118 - HA ILE 48 14.286% * 0.1162% (0.89 1.0 1.00 0.02 0.02) = 0.116% QG2 THR 42 - HA ILE 48 14.286% * 0.1129% (0.87 1.0 1.00 0.02 0.02) = 0.113% QG2 THR 111 - HA ILE 48 14.286% * 0.0865% (0.66 1.0 1.00 0.02 0.02) = 0.086% Peak 109 (0.74, 4.95, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.954, support = 4.62, residual support = 108.1: O QG2 ILE 48 - HA ILE 48 33.333% * 93.3966% (0.96 10.0 4.89 115.48) = 93.397% kept QD2 LEU 35 - HA ILE 48 33.333% * 3.3109% (0.95 1.0 0.72 0.14) = 3.311% kept QD1 LEU 61 - HA ILE 48 33.333% * 3.2925% (0.70 1.0 0.97 7.16) = 3.292% kept Peak 110 (0.74, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 ILE 48 - QG2 ILE 48 Peak unassigned. Peak 111 (0.64, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 112 (1.19, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 113 (1.29, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 114 (2.16, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 115 (4.95, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 116 (0.84, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 ILE 9 - QG2 ILE 9 Peak unassigned. Peak 117 (0.83, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 ILE 79 - QG2 ILE 79 Peak unassigned. Peak 118 (1.27, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 119 (1.50, 1.50, 27.95 ppm): 1 diagonal assignment: * HG12 ILE 9 - HG12 ILE 9 (0.74) kept Peak 120 (1.44, 1.44, 27.95 ppm): 3 diagonal assignments: * HG13 ILE 9 - HG13 ILE 9 (0.74) kept HG2 ARG+ 78 - HG2 ARG+ 78 (0.20) kept HG12 ILE 79 - HG12 ILE 79 (0.11) kept Peak 121 (1.47, 1.47, 27.95 ppm): 3 diagonal assignments: * HG12 ILE 79 - HG12 ILE 79 (0.96) kept HG13 ILE 9 - HG13 ILE 9 (0.09) kept HG2 ARG+ 78 - HG2 ARG+ 78 (0.04) kept Peak 122 (1.19, 1.19, 26.66 ppm): 2 diagonal assignments: * HG13 ILE 48 - HG13 ILE 48 (0.75) kept HG2 ARG+ 74 - HG2 ARG+ 74 (0.05) kept Peak 123 (1.30, 1.30, 26.66 ppm): 1 diagonal assignment: * HG12 ILE 48 - HG12 ILE 48 (0.75) kept Peak 124 (3.56, 3.56, 45.10 ppm): 1 diagonal assignment: * HA2 GLY 25 - HA2 GLY 25 (0.57) kept Peak 126 (4.08, 4.08, 45.10 ppm): 1 diagonal assignment: * HA1 GLY 25 - HA1 GLY 25 (0.61) kept Peak 128 (3.56, 4.08, 45.10 ppm): 2 chemical-shift based assignments, quality = 0.579, support = 2.34, residual support = 16.8: O T HA2 GLY 25 - HA1 GLY 25 50.000% * 97.0189% (0.59 10.0 10.00 2.30 16.85) = 97.019% kept HA ALA 24 - HA1 GLY 25 50.000% * 2.9811% (0.09 1.0 1.00 3.84 16.68) = 2.981% kept Peak 129 (4.08, 3.56, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.591, support = 2.29, residual support = 16.8: O T HA1 GLY 25 - HA2 GLY 25 16.667% * 99.7088% (0.59 10.0 10.00 2.30 16.85) = 99.709% kept HB2 SER 45 - HA2 GLY 25 16.667% * 0.0896% (0.53 1.0 1.00 0.02 0.02) = 0.090% HB THR 106 - HA2 GLY 25 16.667% * 0.0606% (0.36 1.0 1.00 0.02 0.02) = 0.061% HA LYS+ 120 - HA2 GLY 25 16.667% * 0.0566% (0.34 1.0 1.00 0.02 0.02) = 0.057% HA THR 106 - HA2 GLY 25 16.667% * 0.0566% (0.34 1.0 1.00 0.02 0.02) = 0.057% HA1 GLY 40 - HA2 GLY 25 16.667% * 0.0278% (0.17 1.0 1.00 0.02 0.02) = 0.028% Peak 131 (4.05, 4.05, 46.07 ppm): 1 diagonal assignment: * HA1 GLY 40 - HA1 GLY 40 (0.97) kept Peak 132 (3.75, 3.75, 46.07 ppm): 1 diagonal assignment: * HA2 GLY 40 - HA2 GLY 40 (1.00) kept Peak 133 (3.76, 3.76, 46.40 ppm): 2 diagonal assignments: * HA2 GLY 53 - HA2 GLY 53 (0.72) kept HA2 GLY 40 - HA2 GLY 40 (0.10) kept Peak 134 (4.01, 4.01, 46.40 ppm): 1 diagonal assignment: * HA1 GLY 53 - HA1 GLY 53 (0.72) kept Peak 135 (4.40, 4.40, 44.13 ppm): 1 diagonal assignment: * HA1 GLY 59 - HA1 GLY 59 (0.91) kept Peak 136 (3.68, 3.68, 44.13 ppm): 1 diagonal assignment: * HA2 GLY 59 - HA2 GLY 59 (0.88) kept Peak 137 (3.68, 4.40, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.845, support = 2.63, residual support = 18.9: O T HA2 GLY 59 - HA1 GLY 59 50.000% * 99.9191% (0.85 10.0 10.00 2.64 18.89) = 99.919% kept HA VAL 43 - HA1 GLY 59 50.000% * 0.0809% (0.68 1.0 1.00 0.02 0.02) = 0.081% Peak 138 (4.40, 3.68, 44.13 ppm): 9 chemical-shift based assignments, quality = 0.799, support = 2.96, residual support = 22.9: O T HA1 GLY 59 - HA2 GLY 59 11.111% * 86.5810% (0.86 10.0 10.00 2.64 18.89) = 86.581% kept HA LYS+ 58 - HA2 GLY 59 11.111% * 10.2439% (0.32 1.0 1.00 6.40 63.17) = 10.244% kept HA GLN 56 - HA2 GLY 59 11.111% * 2.8776% (0.88 1.0 1.00 0.65 1.70) = 2.878% kept HA ASP- 70 - HA2 GLY 59 11.111% * 0.0783% (0.78 1.0 1.00 0.02 0.02) = 0.078% HB THR 42 - HA2 GLY 59 11.111% * 0.0607% (0.60 1.0 1.00 0.02 0.02) = 0.061% HA SER 113 - HA2 GLY 59 11.111% * 0.0457% (0.45 1.0 1.00 0.02 0.02) = 0.046% HA ARG+ 110 - HA2 GLY 59 11.111% * 0.0457% (0.45 1.0 1.00 0.02 0.02) = 0.046% HA SER 103 - HA2 GLY 59 11.111% * 0.0352% (0.35 1.0 1.00 0.02 0.02) = 0.035% HA TYR 107 - HA2 GLY 59 11.111% * 0.0320% (0.32 1.0 1.00 0.02 0.02) = 0.032% Peak 139 (3.47, 3.47, 45.10 ppm): 1 diagonal assignment: * HA2 GLY 72 - HA2 GLY 72 (0.57) kept Peak 140 (4.13, 4.13, 45.10 ppm): 1 diagonal assignment: * HA1 GLY 72 - HA1 GLY 72 (0.57) kept Peak 141 (4.14, 3.47, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.593, support = 2.15, residual support = 19.2: O T HA1 GLY 72 - HA2 GLY 72 16.667% * 99.7600% (0.59 10.0 10.00 2.15 19.28) = 99.760% kept HA ARG+ 115 - HA2 GLY 72 16.667% * 0.0944% (0.56 1.0 1.00 0.02 0.02) = 0.094% HA LYS+ 119 - HA2 GLY 72 16.667% * 0.0685% (0.41 1.0 1.00 0.02 0.02) = 0.069% HA LYS+ 34 - HA2 GLY 72 16.667% * 0.0374% (0.22 1.0 1.00 0.02 0.02) = 0.037% HA VAL 84 - HA2 GLY 72 16.667% * 0.0222% (0.13 1.0 1.00 0.02 0.02) = 0.022% HA GLU- 98 - HA2 GLY 72 16.667% * 0.0175% (0.10 1.0 1.00 0.02 0.02) = 0.017% Peak 142 (3.47, 4.13, 45.10 ppm): 1 chemical-shift based assignment, quality = 0.573, support = 2.15, residual support = 19.3: O T HA2 GLY 72 - HA1 GLY 72 100.000% *100.0000% (0.57 10.0 10.00 2.15 19.28) = 100.000% kept Peak 143 (4.20, 4.20, 45.75 ppm): 1 diagonal assignment: * HA1 GLY 76 - HA1 GLY 76 (0.98) kept Peak 144 (3.92, 3.92, 45.75 ppm): 3 diagonal assignments: * HA2 GLY 76 - HA2 GLY 76 (0.99) kept QA GLY 86 - QA GLY 86 (0.57) kept QA GLY 87 - QA GLY 87 (0.03) kept Peak 147 (3.92, 4.20, 45.75 ppm): 7 chemical-shift based assignments, quality = 0.96, support = 2.34, residual support = 17.9: O T HA2 GLY 76 - HA1 GLY 76 14.286% * 98.5471% (0.97 10.0 10.00 2.37 18.15) = 98.547% kept T QA GLY 86 - HA1 GLY 76 14.286% * 0.9281% (0.92 1.0 10.00 0.02 0.02) = 0.928% T QA GLY 87 - HA1 GLY 76 14.286% * 0.3103% (0.31 1.0 10.00 0.02 0.02) = 0.310% HD3 PRO 23 - HA1 GLY 76 14.286% * 0.0996% (0.98 1.0 1.00 0.02 0.02) = 0.100% HB3 SER 27 - HA1 GLY 76 14.286% * 0.0650% (0.64 1.0 1.00 0.02 0.02) = 0.065% HA GLU- 36 - HA1 GLY 76 14.286% * 0.0343% (0.34 1.0 1.00 0.02 0.02) = 0.034% HA VAL 38 - HA1 GLY 76 14.286% * 0.0155% (0.15 1.0 1.00 0.02 0.02) = 0.016% Peak 148 (4.20, 3.92, 45.75 ppm): 33 chemical-shift based assignments, quality = 0.95, support = 2.3, residual support = 17.7: O T HA1 GLY 76 - HA2 GLY 76 3.030% * 93.6538% (0.98 10.0 10.00 2.37 18.15) = 93.654% kept HA THR 85 - QA GLY 86 3.030% * 4.8025% (0.57 1.0 1.00 1.76 15.40) = 4.803% kept T HA1 GLY 76 - QA GLY 86 3.030% * 0.6477% (0.68 1.0 10.00 0.02 0.02) = 0.648% T HA1 GLY 76 - QA GLY 87 3.030% * 0.1096% (0.12 1.0 10.00 0.02 0.02) = 0.110% HA THR 2 - HA2 GLY 76 3.030% * 0.0943% (0.99 1.0 1.00 0.02 0.02) = 0.094% HA THR 85 - HA2 GLY 76 3.030% * 0.0789% (0.83 1.0 1.00 0.02 0.02) = 0.079% HA THR 2 - QA GLY 86 3.030% * 0.0652% (0.69 1.0 1.00 0.02 0.02) = 0.065% HB THR 2 - HA2 GLY 76 3.030% * 0.0649% (0.68 1.0 1.00 0.02 0.02) = 0.065% HA LYS+ 99 - HA2 GLY 76 3.030% * 0.0649% (0.68 1.0 1.00 0.02 0.02) = 0.065% HA LYS+ 92 - HA2 GLY 76 3.030% * 0.0649% (0.68 1.0 1.00 0.02 0.02) = 0.065% HB THR 2 - QA GLY 86 3.030% * 0.0449% (0.47 1.0 1.00 0.02 0.02) = 0.045% HA LYS+ 92 - QA GLY 86 3.030% * 0.0449% (0.47 1.0 1.00 0.02 0.02) = 0.045% HA LYS+ 99 - QA GLY 86 3.030% * 0.0449% (0.47 1.0 1.00 0.02 0.02) = 0.045% HB THR 85 - HA2 GLY 76 3.030% * 0.0322% (0.34 1.0 1.00 0.02 0.02) = 0.032% HB THR 85 - QA GLY 86 3.030% * 0.0223% (0.23 1.0 1.00 0.02 15.40) = 0.022% HA ALA 116 - HA2 GLY 76 3.030% * 0.0210% (0.22 1.0 1.00 0.02 0.02) = 0.021% HA GLU- 89 - HA2 GLY 76 3.030% * 0.0146% (0.15 1.0 1.00 0.02 0.02) = 0.015% HA GLU- 3 - HA2 GLY 76 3.030% * 0.0146% (0.15 1.0 1.00 0.02 0.02) = 0.015% HA LEU 37 - HA2 GLY 76 3.030% * 0.0146% (0.15 1.0 1.00 0.02 0.02) = 0.015% HA ALA 116 - QA GLY 86 3.030% * 0.0145% (0.15 1.0 1.00 0.02 0.02) = 0.015% HA THR 2 - QA GLY 87 3.030% * 0.0110% (0.12 1.0 1.00 0.02 0.02) = 0.011% HA GLU- 3 - QA GLY 86 3.030% * 0.0101% (0.11 1.0 1.00 0.02 0.02) = 0.010% HA GLU- 89 - QA GLY 86 3.030% * 0.0101% (0.11 1.0 1.00 0.02 0.02) = 0.010% HA LEU 37 - QA GLY 86 3.030% * 0.0101% (0.11 1.0 1.00 0.02 0.02) = 0.010% HA THR 85 - QA GLY 87 3.030% * 0.0092% (0.10 1.0 1.00 0.02 1.57) = 0.009% HB THR 2 - QA GLY 87 3.030% * 0.0076% (0.08 1.0 1.00 0.02 0.02) = 0.008% HA LYS+ 99 - QA GLY 87 3.030% * 0.0076% (0.08 1.0 1.00 0.02 0.02) = 0.008% HA LYS+ 92 - QA GLY 87 3.030% * 0.0076% (0.08 1.0 1.00 0.02 0.02) = 0.008% HB THR 85 - QA GLY 87 3.030% * 0.0038% (0.04 1.0 1.00 0.02 1.57) = 0.004% HA ALA 116 - QA GLY 87 3.030% * 0.0025% (0.03 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 3 - QA GLY 87 3.030% * 0.0017% (0.02 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 89 - QA GLY 87 3.030% * 0.0017% (0.02 1.0 1.00 0.02 0.40) = 0.002% HA LEU 37 - QA GLY 87 3.030% * 0.0017% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 149 (3.75, 4.05, 46.07 ppm): 2 chemical-shift based assignments, quality = 0.943, support = 2.97, residual support = 24.0: O T HA2 GLY 40 - HA1 GLY 40 50.000% * 99.9330% (0.94 10.0 10.00 2.97 24.04) = 99.933% kept HA2 GLY 53 - HA1 GLY 40 50.000% * 0.0670% (0.63 1.0 1.00 0.02 0.02) = 0.067% Peak 150 (4.05, 3.75, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 2.97, residual support = 24.0: O T HA1 GLY 40 - HA2 GLY 40 20.000% * 99.7708% (1.00 10.0 10.00 2.97 24.04) = 99.771% kept HB THR 106 - HA2 GLY 40 20.000% * 0.0833% (0.83 1.0 1.00 0.02 0.02) = 0.083% HD2 PRO 23 - HA2 GLY 40 20.000% * 0.0685% (0.69 1.0 1.00 0.02 0.02) = 0.069% HB2 SER 45 - HA2 GLY 40 20.000% * 0.0525% (0.53 1.0 1.00 0.02 0.02) = 0.052% HA1 GLY 25 - HA2 GLY 40 20.000% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 151 (3.53, 3.53, 45.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 152 (3.53, 3.53, 46.72 ppm): 1 diagonal assignment: * HA2 GLY 64 - HA2 GLY 64 (0.91) kept Peak 153 (3.84, 3.84, 46.72 ppm): 1 diagonal assignment: * HA1 GLY 64 - HA1 GLY 64 (0.91) kept Peak 154 (3.84, 3.53, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.901, support = 2.38, residual support = 16.5: O T HA1 GLY 64 - HA2 GLY 64 12.500% * 99.3205% (0.91 10.0 10.00 2.39 16.59) = 99.320% kept HD2 PRO 17 - HA2 GLY 64 12.500% * 0.4060% (0.81 1.0 1.00 0.09 0.02) = 0.406% QB SER 103 - HA2 GLY 64 12.500% * 0.0940% (0.86 1.0 1.00 0.02 0.02) = 0.094% QB SER 113 - HA2 GLY 64 12.500% * 0.0830% (0.76 1.0 1.00 0.02 0.02) = 0.083% HA LEU 31 - HA2 GLY 64 12.500% * 0.0483% (0.44 1.0 1.00 0.02 0.02) = 0.048% QB SER 95 - HA2 GLY 64 12.500% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.017% HB THR 41 - HA2 GLY 64 12.500% * 0.0174% (0.16 1.0 1.00 0.02 0.02) = 0.017% HA VAL 39 - HA2 GLY 64 12.500% * 0.0134% (0.12 1.0 1.00 0.02 0.02) = 0.013% Peak 155 (3.53, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.912, support = 2.39, residual support = 16.6: O T HA2 GLY 64 - HA1 GLY 64 100.000% *100.0000% (0.91 10.0 10.00 2.39 16.59) = 100.000% kept Peak 156 (3.76, 4.01, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.715, support = 1.99, residual support = 14.7: O T HA2 GLY 53 - HA1 GLY 53 50.000% * 99.3850% (0.72 10.0 10.00 2.00 14.74) = 99.385% kept T HA2 GLY 40 - HA1 GLY 53 50.000% * 0.6150% (0.45 1.0 10.00 0.02 0.02) = 0.615% Peak 157 (4.01, 3.76, 46.40 ppm): 6 chemical-shift based assignments, quality = 0.664, support = 1.99, residual support = 14.7: O T HA1 GLY 53 - HA2 GLY 53 16.667% * 99.5040% (0.67 10.0 10.00 2.00 14.74) = 99.504% kept T HA1 GLY 53 - HA2 GLY 40 16.667% * 0.2678% (0.18 1.0 10.00 0.02 0.02) = 0.268% HA VAL 97 - HA2 GLY 53 16.667% * 0.0935% (0.63 1.0 1.00 0.02 0.02) = 0.094% HA VAL 114 - HA2 GLY 53 16.667% * 0.0863% (0.58 1.0 1.00 0.02 0.02) = 0.086% HA VAL 97 - HA2 GLY 40 16.667% * 0.0252% (0.17 1.0 1.00 0.02 0.02) = 0.025% HA VAL 114 - HA2 GLY 40 16.667% * 0.0232% (0.16 1.0 1.00 0.02 0.02) = 0.023% Peak 158 (3.95, 3.95, 45.43 ppm): 3 diagonal assignments: * QA GLY 87 - QA GLY 87 (0.89) kept QA GLY 86 - QA GLY 86 (0.17) kept HA2 GLY 76 - HA2 GLY 76 (0.02) kept Peak 159 (3.93, 3.93, 45.75 ppm): 3 diagonal assignments: * QA GLY 86 - QA GLY 86 (0.82) kept HA2 GLY 76 - HA2 GLY 76 (0.69) kept QA GLY 87 - QA GLY 87 (0.14) kept Peak 160 (3.87, 3.87, 45.75 ppm): 1 diagonal assignment: * HA1 GLY 108 - HA1 GLY 108 (0.82) kept Peak 161 (3.80, 3.80, 45.75 ppm): 1 diagonal assignment: * HA2 GLY 108 - HA2 GLY 108 (0.82) kept Peak 162 (3.87, 3.80, 45.75 ppm): 10 chemical-shift based assignments, quality = 0.815, support = 1.92, residual support = 8.27: O T HA1 GLY 108 - HA2 GLY 108 10.000% * 99.3391% (0.82 10.0 10.00 1.93 8.32) = 99.339% kept HB3 SER 67 - HA2 GLY 108 10.000% * 0.0993% (0.82 1.0 1.00 0.02 0.02) = 0.099% HB3 SER 45 - HA2 GLY 108 10.000% * 0.0961% (0.79 1.0 1.00 0.02 0.02) = 0.096% HA LEU 68 - HA2 GLY 108 10.000% * 0.0961% (0.79 1.0 1.00 0.02 0.02) = 0.096% HA VAL 39 - HA2 GLY 108 10.000% * 0.0919% (0.76 1.0 1.00 0.02 0.02) = 0.092% QB SER 95 - HA2 GLY 108 10.000% * 0.0864% (0.71 1.0 1.00 0.02 0.02) = 0.086% HB THR 41 - HA2 GLY 108 10.000% * 0.0864% (0.71 1.0 1.00 0.02 0.02) = 0.086% HA LYS+ 33 - HA2 GLY 108 10.000% * 0.0485% (0.40 1.0 1.00 0.02 0.02) = 0.048% HA VAL 38 - HA2 GLY 108 10.000% * 0.0409% (0.34 1.0 1.00 0.02 0.02) = 0.041% HD2 PRO 17 - HA2 GLY 108 10.000% * 0.0154% (0.13 1.0 1.00 0.02 0.02) = 0.015% Peak 163 (3.80, 3.87, 45.75 ppm): 2 chemical-shift based assignments, quality = 0.82, support = 1.93, residual support = 8.32: O T HA2 GLY 108 - HA1 GLY 108 50.000% * 99.9691% (0.82 10.0 10.00 1.93 8.32) = 99.969% kept HA LEU 31 - HA1 GLY 108 50.000% * 0.0309% (0.25 1.0 1.00 0.02 0.02) = 0.031% Peak 164 (4.68, 4.68, 57.40 ppm): 1 diagonal assignment: * HA SER 27 - HA SER 27 (0.97) kept Peak 166 (4.29, 4.68, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.839, support = 3.06, residual support = 17.2: O HB2 SER 27 - HA SER 27 16.667% * 99.5923% (0.84 10.0 3.07 17.22) = 99.592% kept HA LYS+ 109 - HA SER 27 16.667% * 0.1146% (0.97 1.0 0.02 0.02) = 0.115% HA THR 111 - HA SER 27 16.667% * 0.1108% (0.94 1.0 0.02 0.02) = 0.111% HB THR 62 - HA SER 27 16.667% * 0.0789% (0.67 1.0 0.02 0.02) = 0.079% HA LEU 35 - HA SER 27 16.667% * 0.0604% (0.51 1.0 0.02 1.07) = 0.060% HA VAL 82 - HA SER 27 16.667% * 0.0431% (0.36 1.0 0.02 0.02) = 0.043% Peak 167 (3.91, 4.68, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.68, residual support = 16.3: O HB3 SER 27 - HA SER 27 16.667% * 94.3968% (0.97 10.0 3.87 17.22) = 94.397% kept HD3 PRO 23 - HA SER 27 16.667% * 1.9658% (0.71 1.0 0.57 0.12) = 1.966% kept HA VAL 38 - HA SER 27 16.667% * 1.4492% (0.59 1.0 0.51 0.02) = 1.449% kept HA LYS+ 33 - HA SER 27 16.667% * 1.2523% (0.51 1.0 0.50 0.20) = 1.252% kept HA2 GLY 76 - HA SER 27 16.667% * 0.8972% (0.74 1.0 0.25 0.02) = 0.897% QA GLY 86 - HA SER 27 16.667% * 0.0388% (0.40 1.0 0.02 0.02) = 0.039% Peak 168 (4.53, 4.53, 57.40 ppm): 2 diagonal assignments: * HA SER 45 - HA SER 45 (0.99) kept HA TYR 100 - HA TYR 100 (0.13) kept Peak 169 (4.07, 4.53, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.984, support = 2.91, residual support = 23.7: O HB2 SER 45 - HA SER 45 8.333% * 98.1641% (0.99 10.0 2.96 24.11) = 98.164% kept HA1 GLY 25 - HA SER 45 8.333% * 1.5715% (0.86 1.0 0.37 0.02) = 1.571% kept HB THR 106 - HA SER 45 8.333% * 0.0852% (0.86 1.0 0.02 0.02) = 0.085% HA1 GLY 40 - HA SER 45 8.333% * 0.0516% (0.52 1.0 0.02 0.02) = 0.052% HA THR 106 - HA SER 45 8.333% * 0.0303% (0.31 1.0 0.02 0.02) = 0.030% HA LYS+ 120 - HA SER 45 8.333% * 0.0303% (0.31 1.0 0.02 0.02) = 0.030% HB2 SER 45 - HA TYR 100 8.333% * 0.0173% (0.17 1.0 0.02 0.02) = 0.017% HB THR 106 - HA TYR 100 8.333% * 0.0150% (0.15 1.0 0.02 0.02) = 0.015% HA1 GLY 25 - HA TYR 100 8.333% * 0.0150% (0.15 1.0 0.02 0.02) = 0.015% HA1 GLY 40 - HA TYR 100 8.333% * 0.0091% (0.09 1.0 0.02 0.02) = 0.009% HA LYS+ 120 - HA TYR 100 8.333% * 0.0053% (0.05 1.0 0.02 0.02) = 0.005% HA THR 106 - HA TYR 100 8.333% * 0.0053% (0.05 1.0 0.02 0.02) = 0.005% Peak 170 (3.88, 4.53, 57.40 ppm): 18 chemical-shift based assignments, quality = 0.975, support = 3.12, residual support = 23.5: O HB3 SER 45 - HA SER 45 5.556% * 97.2378% (0.99 10.0 3.20 24.11) = 97.238% kept HA LYS+ 33 - HA SER 45 5.556% * 2.0770% (0.64 1.0 0.66 0.63) = 2.077% kept HA LEU 68 - HA SER 45 5.556% * 0.0972% (0.99 1.0 0.02 0.02) = 0.097% HB3 SER 67 - HA SER 45 5.556% * 0.0953% (0.97 1.0 0.02 0.02) = 0.095% HA1 GLY 108 - HA SER 45 5.556% * 0.0920% (0.94 1.0 0.02 0.02) = 0.092% HA VAL 39 - HA SER 45 5.556% * 0.0779% (0.79 1.0 0.02 0.02) = 0.078% QB SER 95 - HA SER 45 5.556% * 0.0706% (0.72 1.0 0.02 0.02) = 0.071% HB THR 41 - HA SER 45 5.556% * 0.0706% (0.72 1.0 0.02 0.90) = 0.071% HA VAL 38 - HA SER 45 5.556% * 0.0551% (0.56 1.0 0.02 0.02) = 0.055% HA LEU 68 - HA TYR 100 5.556% * 0.0171% (0.17 1.0 0.02 0.02) = 0.017% HB3 SER 45 - HA TYR 100 5.556% * 0.0171% (0.17 1.0 0.02 0.02) = 0.017% HB3 SER 67 - HA TYR 100 5.556% * 0.0168% (0.17 1.0 0.02 0.02) = 0.017% HA1 GLY 108 - HA TYR 100 5.556% * 0.0162% (0.16 1.0 0.02 0.02) = 0.016% HA VAL 39 - HA TYR 100 5.556% * 0.0137% (0.14 1.0 0.02 0.02) = 0.014% HB THR 41 - HA TYR 100 5.556% * 0.0124% (0.13 1.0 0.02 0.02) = 0.012% QB SER 95 - HA TYR 100 5.556% * 0.0124% (0.13 1.0 0.02 0.02) = 0.012% HA LYS+ 33 - HA TYR 100 5.556% * 0.0111% (0.11 1.0 0.02 0.02) = 0.011% HA VAL 38 - HA TYR 100 5.556% * 0.0097% (0.10 1.0 0.02 0.02) = 0.010% Peak 172 (4.66, 4.66, 56.43 ppm): 1 diagonal assignment: * HA SER 67 - HA SER 67 (0.81) kept Peak 173 (4.35, 4.66, 56.43 ppm): 9 chemical-shift based assignments, quality = 0.721, support = 2.82, residual support = 22.5: O HB2 SER 67 - HA SER 67 11.111% * 77.7955% (0.77 10.0 2.89 19.74) = 77.796% kept HA LYS+ 66 - HA SER 67 11.111% * 10.4372% (0.52 1.0 3.92 60.74) = 10.437% kept HA LYS+ 69 - HA SER 67 11.111% * 4.3962% (0.46 1.0 1.89 17.49) = 4.396% kept HA ASN 29 - HA SER 67 11.111% * 3.8716% (0.59 1.0 1.30 1.00) = 3.872% kept HA ALA 65 - HA SER 67 11.111% * 3.4035% (0.80 1.0 0.84 0.81) = 3.403% kept HA VAL 4 - HA SER 67 11.111% * 0.0466% (0.46 1.0 0.02 0.02) = 0.047% HA LYS+ 58 - HA SER 67 11.111% * 0.0205% (0.20 1.0 0.02 0.68) = 0.021% HA ASP- 75 - HA SER 67 11.111% * 0.0163% (0.16 1.0 0.02 0.25) = 0.016% HA ARG+ 110 - HA SER 67 11.111% * 0.0127% (0.13 1.0 0.02 0.02) = 0.013% Peak 174 (3.88, 4.66, 56.43 ppm): 10 chemical-shift based assignments, quality = 0.803, support = 3.15, residual support = 21.0: O HB3 SER 67 - HA SER 67 10.000% * 80.8902% (0.81 10.0 1.00 2.82 19.74) = 80.890% kept HA LEU 68 - HA SER 67 10.000% * 18.5544% (0.79 1.0 1.00 4.68 27.19) = 18.554% kept T HD2 PRO 17 - HA SER 67 10.000% * 0.1095% (0.11 1.0 10.00 0.02 0.02) = 0.109% HA1 GLY 108 - HA SER 67 10.000% * 0.0802% (0.80 1.0 1.00 0.02 0.02) = 0.080% HB3 SER 45 - HA SER 67 10.000% * 0.0793% (0.79 1.0 1.00 0.02 0.02) = 0.079% HA VAL 39 - HA SER 67 10.000% * 0.0725% (0.73 1.0 1.00 0.02 0.02) = 0.073% QB SER 95 - HA SER 67 10.000% * 0.0676% (0.68 1.0 1.00 0.02 0.02) = 0.068% HB THR 41 - HA SER 67 10.000% * 0.0676% (0.68 1.0 1.00 0.02 0.02) = 0.068% HA LYS+ 33 - HA SER 67 10.000% * 0.0426% (0.43 1.0 1.00 0.02 0.02) = 0.043% HA VAL 38 - HA SER 67 10.000% * 0.0363% (0.36 1.0 1.00 0.02 0.02) = 0.036% Peak 175 (4.32, 4.32, 59.66 ppm): 2 diagonal assignments: * HA SER 95 - HA SER 95 (0.70) kept HA LYS+ 69 - HA LYS+ 69 (0.26) kept Peak 177 (4.42, 4.42, 58.69 ppm): 3 diagonal assignments: HA SER 113 - HA SER 113 (0.80) kept * HA SER 103 - HA SER 103 (0.65) kept HA TYR 107 - HA TYR 107 (0.26) kept Peak 178 (4.42, 4.42, 58.69 ppm): 3 diagonal assignments: * HA SER 113 - HA SER 113 (0.83) kept HA SER 103 - HA SER 103 (0.63) kept HA TYR 107 - HA TYR 107 (0.25) kept Peak 179 (3.84, 4.42, 58.69 ppm): 24 chemical-shift based assignments, quality = 0.595, support = 1.37, residual support = 3.39: O QB SER 103 - HA SER 103 4.167% * 64.9329% (0.65 10.0 1.60 4.09) = 64.933% kept O QB SER 113 - HA SER 113 4.167% * 33.2603% (0.53 10.0 1.00 2.20) = 33.260% kept HA LEU 31 - HA SER 103 4.167% * 0.9446% (0.20 1.0 0.75 0.02) = 0.945% QB SER 103 - HA SER 113 4.167% * 0.1028% (0.82 1.0 0.02 0.02) = 0.103% HD2 PRO 17 - HA SER 113 4.167% * 0.1019% (0.81 1.0 0.02 0.02) = 0.102% HA1 GLY 64 - HA SER 113 4.167% * 0.0973% (0.77 1.0 0.02 0.02) = 0.097% HD2 PRO 17 - HA SER 103 4.167% * 0.0806% (0.64 1.0 0.02 0.02) = 0.081% HA1 GLY 64 - HA SER 103 4.167% * 0.0770% (0.61 1.0 0.02 0.02) = 0.077% QB SER 113 - HA SER 103 4.167% * 0.0526% (0.42 1.0 0.02 0.02) = 0.053% QB SER 103 - HA TYR 107 4.167% * 0.0333% (0.26 1.0 0.02 0.02) = 0.033% HD2 PRO 17 - HA TYR 107 4.167% * 0.0330% (0.26 1.0 0.02 0.02) = 0.033% QB SER 95 - HA SER 113 4.167% * 0.0317% (0.25 1.0 0.02 0.02) = 0.032% HA LEU 31 - HA SER 113 4.167% * 0.0317% (0.25 1.0 0.02 0.02) = 0.032% HB THR 41 - HA SER 113 4.167% * 0.0317% (0.25 1.0 0.02 0.02) = 0.032% HA1 GLY 64 - HA TYR 107 4.167% * 0.0315% (0.25 1.0 0.02 0.02) = 0.031% HA VAL 39 - HA SER 113 4.167% * 0.0256% (0.20 1.0 0.02 0.02) = 0.026% HB THR 41 - HA SER 103 4.167% * 0.0251% (0.20 1.0 0.02 0.02) = 0.025% QB SER 95 - HA SER 103 4.167% * 0.0251% (0.20 1.0 0.02 0.02) = 0.025% QB SER 113 - HA TYR 107 4.167% * 0.0215% (0.17 1.0 0.02 0.02) = 0.022% HA VAL 39 - HA SER 103 4.167% * 0.0203% (0.16 1.0 0.02 0.02) = 0.020% QB SER 95 - HA TYR 107 4.167% * 0.0103% (0.08 1.0 0.02 0.02) = 0.010% HA LEU 31 - HA TYR 107 4.167% * 0.0103% (0.08 1.0 0.02 0.02) = 0.010% HB THR 41 - HA TYR 107 4.167% * 0.0103% (0.08 1.0 0.02 0.02) = 0.010% HA VAL 39 - HA TYR 107 4.167% * 0.0083% (0.07 1.0 0.02 0.02) = 0.008% Peak 180 (3.83, 4.42, 58.69 ppm): 15 chemical-shift based assignments, quality = 0.639, support = 1.24, residual support = 2.94: O QB SER 113 - HA SER 113 6.667% * 53.8850% (0.83 10.0 1.00 2.20) = 53.885% kept O QB SER 103 - HA SER 103 6.667% * 42.8654% (0.41 10.0 1.60 4.09) = 42.865% kept HA LEU 31 - HA SER 103 6.667% * 2.6087% (0.53 1.0 0.75 0.02) = 2.609% kept HA1 GLY 64 - HA SER 113 6.667% * 0.0900% (0.69 1.0 0.02 0.02) = 0.090% HA LEU 31 - HA SER 113 6.667% * 0.0900% (0.69 1.0 0.02 0.02) = 0.090% QB SER 113 - HA SER 103 6.667% * 0.0830% (0.64 1.0 0.02 0.02) = 0.083% QB SER 103 - HA SER 113 6.667% * 0.0697% (0.54 1.0 0.02 0.02) = 0.070% HA1 GLY 64 - HA SER 103 6.667% * 0.0694% (0.53 1.0 0.02 0.02) = 0.069% HD2 PRO 17 - HA SER 113 6.667% * 0.0610% (0.47 1.0 0.02 0.02) = 0.061% HD2 PRO 17 - HA SER 103 6.667% * 0.0470% (0.36 1.0 0.02 0.02) = 0.047% QB SER 113 - HA TYR 107 6.667% * 0.0337% (0.26 1.0 0.02 0.02) = 0.034% HA1 GLY 64 - HA TYR 107 6.667% * 0.0281% (0.22 1.0 0.02 0.02) = 0.028% HA LEU 31 - HA TYR 107 6.667% * 0.0281% (0.22 1.0 0.02 0.02) = 0.028% QB SER 103 - HA TYR 107 6.667% * 0.0218% (0.17 1.0 0.02 0.02) = 0.022% HD2 PRO 17 - HA TYR 107 6.667% * 0.0191% (0.15 1.0 0.02 0.02) = 0.019% Peak 181 (4.08, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB2 SER 45 - HB2 SER 45 Peak unassigned. Peak 182 (3.88, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB3 SER 45 - HB3 SER 45 Peak unassigned. Peak 183 (4.08, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 184 (3.88, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 185 (4.29, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB2 SER 27 - HB2 SER 27 Peak unassigned. Peak 186 (3.91, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB3 SER 27 - HB3 SER 27 Peak unassigned. Peak 187 (4.36, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB2 SER 67 - HB2 SER 67 Peak unassigned. Peak 188 (3.88, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB3 SER 67 - HB3 SER 67 Peak unassigned. Peak 189 (3.86, 3.86, 63.87 ppm): 1 diagonal assignment: * QB SER 95 - QB SER 95 (0.26) kept Peak 190 (3.83, 3.83, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QB SER 113 - QB SER 113 Peak unassigned. Peak 191 (4.04, 4.04, 51.25 ppm): 1 diagonal assignment: * HD2 PRO 23 - HD2 PRO 23 (0.49) kept Peak 192 (3.92, 3.92, 51.25 ppm): 1 diagonal assignment: * HD3 PRO 23 - HD3 PRO 23 (0.49) kept Peak 193 (3.92, 4.04, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.48, support = 5.88, residual support = 68.0: O T HD3 PRO 23 - HD2 PRO 23 14.286% * 95.8384% (0.49 10.0 10.00 6.12 70.91) = 95.838% kept QA GLY 86 - HD2 PRO 23 14.286% * 2.0182% (0.44 1.0 1.00 0.47 0.02) = 2.018% kept HB3 SER 27 - HD2 PRO 23 14.286% * 1.5732% (0.33 1.0 1.00 0.48 0.12) = 1.573% kept HA2 GLY 76 - HD2 PRO 23 14.286% * 0.4969% (0.48 1.0 1.00 0.10 0.02) = 0.497% HA GLU- 36 - HD2 PRO 23 14.286% * 0.0296% (0.15 1.0 1.00 0.02 0.11) = 0.030% QA GLY 87 - HD2 PRO 23 14.286% * 0.0267% (0.14 1.0 1.00 0.02 0.02) = 0.027% HA VAL 38 - HD2 PRO 23 14.286% * 0.0168% (0.09 1.0 1.00 0.02 0.02) = 0.017% Peak 194 (4.04, 3.92, 51.25 ppm): 4 chemical-shift based assignments, quality = 0.482, support = 6.06, residual support = 70.2: O T HD2 PRO 23 - HD3 PRO 23 25.000% * 98.9788% (0.49 10.0 10.00 6.12 70.91) = 98.979% kept HA1 GLY 40 - HD3 PRO 23 25.000% * 0.9569% (0.33 1.0 1.00 0.28 0.02) = 0.957% HB THR 106 - HD3 PRO 23 25.000% * 0.0338% (0.17 1.0 1.00 0.02 0.02) = 0.034% HA VAL 114 - HD3 PRO 23 25.000% * 0.0305% (0.15 1.0 1.00 0.02 0.02) = 0.031% Peak 195 (2.33, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.338, support = 2.26, residual support = 7.65: HG2 GLU- 60 - HD2 PRO 23 50.000% * 87.6266% (0.37 2.39 8.61) = 87.627% kept HG2 GLN 56 - HD2 PRO 23 50.000% * 12.3734% (0.10 1.30 0.88) = 12.373% kept Peak 196 (2.21, 4.04, 51.25 ppm): 13 chemical-shift based assignments, quality = 0.441, support = 5.34, residual support = 64.3: O T HG2 PRO 23 - HD2 PRO 23 7.692% * 89.6137% (0.47 10.0 10.00 5.89 70.91) = 89.614% kept T HB2 MET 26 - HD2 PRO 23 7.692% * 8.2188% (0.15 1.0 10.00 0.57 9.03) = 8.219% kept HG3 GLU- 36 - HD2 PRO 23 7.692% * 1.8491% (0.44 1.0 1.00 0.44 0.11) = 1.849% kept HG2 GLN 49 - HD2 PRO 23 7.692% * 0.0744% (0.39 1.0 1.00 0.02 0.54) = 0.074% QG GLU- 94 - HD2 PRO 23 7.692% * 0.0382% (0.20 1.0 1.00 0.02 0.02) = 0.038% HG3 GLU- 3 - HD2 PRO 23 7.692% * 0.0349% (0.18 1.0 1.00 0.02 0.02) = 0.035% HG2 GLU- 3 - HD2 PRO 23 7.692% * 0.0349% (0.18 1.0 1.00 0.02 0.02) = 0.035% HG LEU 68 - HD2 PRO 23 7.692% * 0.0287% (0.15 1.0 1.00 0.02 0.15) = 0.029% QG GLU- 89 - HD2 PRO 23 7.692% * 0.0287% (0.15 1.0 1.00 0.02 0.14) = 0.029% HG2 MET 46 - HD2 PRO 23 7.692% * 0.0232% (0.12 1.0 1.00 0.02 0.78) = 0.023% HG3 GLU- 19 - HD2 PRO 23 7.692% * 0.0207% (0.11 1.0 1.00 0.02 0.02) = 0.021% HB2 LEU 68 - HD2 PRO 23 7.692% * 0.0207% (0.11 1.0 1.00 0.02 0.15) = 0.021% QG GLU- 101 - HD2 PRO 23 7.692% * 0.0143% (0.08 1.0 1.00 0.02 0.02) = 0.014% Peak 197 (1.94, 4.04, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.177, support = 5.7, residual support = 63.5: O T HG3 PRO 23 - HD2 PRO 23 14.286% * 89.5008% (0.17 10.0 10.00 6.29 70.91) = 89.501% kept HB2 MET 46 - HD2 PRO 23 14.286% * 6.7442% (0.31 1.0 1.00 0.79 0.78) = 6.744% kept HB3 GLN 56 - HD2 PRO 23 14.286% * 2.2015% (0.14 1.0 1.00 0.60 0.88) = 2.202% kept HB3 GLU- 19 - HD2 PRO 23 14.286% * 1.1648% (0.35 1.0 1.00 0.12 0.02) = 1.165% kept HB2 LEU 71 - HD2 PRO 23 14.286% * 0.2532% (0.47 1.0 1.00 0.02 0.02) = 0.253% HB3 GLU- 36 - HD2 PRO 23 14.286% * 0.0895% (0.17 1.0 1.00 0.02 0.11) = 0.090% HB2 LYS+ 33 - HD2 PRO 23 14.286% * 0.0460% (0.09 1.0 1.00 0.02 0.02) = 0.046% Peak 198 (3.59, 3.59, 50.93 ppm): 1 diagonal assignment: * HD3 PRO 17 - HD3 PRO 17 (0.69) kept Peak 199 (3.85, 3.85, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 17 - HD2 PRO 17 (0.98) kept Peak 200 (1.99, 3.59, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.69, support = 5.41, residual support = 70.5: O T HG2 PRO 17 - HD3 PRO 17 9.091% * 93.1039% (0.71 10.0 10.00 5.75 75.72) = 93.104% kept HB3 LYS+ 34 - HD3 PRO 17 9.091% * 2.9323% (0.40 1.0 1.00 1.12 0.57) = 2.932% kept HB ILE 9 - HD3 PRO 17 9.091% * 2.6425% (0.53 1.0 1.00 0.76 0.22) = 2.643% kept HG3 MET 46 - HD3 PRO 17 9.091% * 0.7055% (0.34 1.0 1.00 0.32 0.02) = 0.706% T HG3 PRO 23 - HD3 PRO 17 9.091% * 0.2390% (0.18 1.0 10.00 0.02 0.02) = 0.239% HB3 MET 26 - HD3 PRO 17 9.091% * 0.1036% (0.79 1.0 1.00 0.02 0.02) = 0.104% HB2 GLU- 19 - HD3 PRO 17 9.091% * 0.0963% (0.74 1.0 1.00 0.02 0.02) = 0.096% QG MET 102 - HD3 PRO 17 9.091% * 0.0820% (0.63 1.0 1.00 0.02 0.02) = 0.082% HB2 LYS+ 33 - HD3 PRO 17 9.091% * 0.0441% (0.34 1.0 1.00 0.02 0.02) = 0.044% HG3 GLU- 60 - HD3 PRO 17 9.091% * 0.0268% (0.20 1.0 1.00 0.02 0.02) = 0.027% HB3 GLU- 36 - HD3 PRO 17 9.091% * 0.0239% (0.18 1.0 1.00 0.02 0.02) = 0.024% Peak 201 (1.82, 3.59, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.72, support = 2.73, residual support = 5.41: T HB2 LEU 35 - HD3 PRO 17 14.286% * 58.0593% (0.81 10.00 3.29 5.84) = 58.059% kept T HG2 LYS+ 32 - HD3 PRO 17 14.286% * 31.1203% (0.53 10.00 1.62 4.70) = 31.120% kept HG LEU 35 - HD3 PRO 17 14.286% * 9.4945% (0.81 1.00 3.27 5.84) = 9.494% kept HB3 MET 46 - HD3 PRO 17 14.286% * 1.2673% (0.81 1.00 0.43 0.02) = 1.267% kept HB2 LEU 50 - HD3 PRO 17 14.286% * 0.0312% (0.43 1.00 0.02 0.02) = 0.031% HB3 LYS+ 58 - HD3 PRO 17 14.286% * 0.0166% (0.23 1.00 0.02 0.02) = 0.017% QG2 THR 10 - HD3 PRO 17 14.286% * 0.0108% (0.15 1.00 0.02 0.11) = 0.011% Peak 202 (3.60, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 5.62, residual support = 49.7: O T HD3 PRO 17 - HD2 PRO 17 25.000% * 63.3948% (0.98 10.0 10.00 8.00 75.72) = 63.395% kept T HA LYS+ 32 - HD2 PRO 17 25.000% * 36.5318% (0.75 1.0 10.00 1.50 4.70) = 36.532% kept HA ALA 24 - HD2 PRO 17 25.000% * 0.0623% (0.96 1.0 1.00 0.02 0.02) = 0.062% HA2 GLY 25 - HD2 PRO 17 25.000% * 0.0111% (0.17 1.0 1.00 0.02 0.02) = 0.011% Peak 203 (3.85, 3.59, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.809, support = 7.94, residual support = 75.2: O T HD2 PRO 17 - HD3 PRO 17 10.000% * 99.2945% (0.81 10.0 10.00 8.00 75.72) = 99.295% kept HA1 GLY 64 - HD3 PRO 17 10.000% * 0.3729% (0.69 1.0 1.00 0.09 0.02) = 0.373% QB SER 103 - HD3 PRO 17 10.000% * 0.0967% (0.79 1.0 1.00 0.02 0.02) = 0.097% QB SER 113 - HD3 PRO 17 10.000% * 0.0488% (0.40 1.0 1.00 0.02 0.02) = 0.049% QB SER 95 - HD3 PRO 17 10.000% * 0.0449% (0.37 1.0 1.00 0.02 0.02) = 0.045% HB THR 41 - HD3 PRO 17 10.000% * 0.0449% (0.37 1.0 1.00 0.02 0.02) = 0.045% HA VAL 39 - HD3 PRO 17 10.000% * 0.0376% (0.31 1.0 1.00 0.02 0.02) = 0.038% HA1 GLY 108 - HD3 PRO 17 10.000% * 0.0223% (0.18 1.0 1.00 0.02 0.02) = 0.022% HA LEU 31 - HD3 PRO 17 10.000% * 0.0198% (0.16 1.0 1.00 0.02 0.02) = 0.020% HB3 SER 67 - HD3 PRO 17 10.000% * 0.0175% (0.14 1.0 1.00 0.02 0.02) = 0.018% Peak 204 (1.99, 3.85, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.829, support = 5.44, residual support = 70.7: O T HG2 PRO 17 - HD2 PRO 17 9.091% * 93.3463% (0.85 10.0 10.00 5.77 75.72) = 93.346% kept HB ILE 9 - HD2 PRO 17 9.091% * 2.6585% (0.64 1.0 1.00 0.76 0.22) = 2.659% kept HB2 LYS+ 33 - HD2 PRO 17 9.091% * 1.8576% (0.40 1.0 1.00 0.84 0.02) = 1.858% kept HB3 LYS+ 34 - HD2 PRO 17 9.091% * 1.7360% (0.48 1.0 1.00 0.66 0.57) = 1.736% kept HB3 MET 26 - HD2 PRO 17 9.091% * 0.1039% (0.95 1.0 1.00 0.02 0.02) = 0.104% HB2 GLU- 19 - HD2 PRO 17 9.091% * 0.0965% (0.88 1.0 1.00 0.02 0.02) = 0.097% QG MET 102 - HD2 PRO 17 9.091% * 0.0822% (0.75 1.0 1.00 0.02 0.02) = 0.082% HG3 MET 46 - HD2 PRO 17 9.091% * 0.0442% (0.40 1.0 1.00 0.02 0.02) = 0.044% HG3 GLU- 60 - HD2 PRO 17 9.091% * 0.0268% (0.25 1.0 1.00 0.02 0.02) = 0.027% HG3 PRO 23 - HD2 PRO 17 9.091% * 0.0240% (0.22 1.0 1.00 0.02 0.02) = 0.024% HB3 GLU- 36 - HD2 PRO 17 9.091% * 0.0240% (0.22 1.0 1.00 0.02 0.02) = 0.024% Peak 205 (1.82, 3.85, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.711, support = 1.93, residual support = 4.81: T HG2 LYS+ 32 - HD2 PRO 17 14.286% * 76.9872% (0.64 10.00 2.02 4.70) = 76.987% kept HB2 LEU 35 - HD2 PRO 17 14.286% * 11.8366% (0.96 1.00 2.03 5.84) = 11.837% kept HG LEU 35 - HD2 PRO 17 14.286% * 8.5123% (0.96 1.00 1.46 5.84) = 8.512% kept HB3 MET 46 - HD2 PRO 17 14.286% * 2.5462% (0.98 1.00 0.43 0.02) = 2.546% kept HB2 LEU 50 - HD2 PRO 17 14.286% * 0.0626% (0.52 1.00 0.02 0.02) = 0.063% HB3 LYS+ 58 - HD2 PRO 17 14.286% * 0.0333% (0.28 1.00 0.02 0.02) = 0.033% QG2 THR 10 - HD2 PRO 17 14.286% * 0.0218% (0.18 1.00 0.02 0.11) = 0.022% Peak 208 (4.63, 4.63, 62.58 ppm): 1 diagonal assignment: * HA PRO 17 - HA PRO 17 (0.85) kept Peak 209 (4.53, 4.53, 62.90 ppm): 1 diagonal assignment: * HA PRO 23 - HA PRO 23 (0.65) kept Peak 211 (1.85, 1.85, 27.31 ppm): 1 diagonal assignment: * HG3 PRO 17 - HG3 PRO 17 (1.00) kept Peak 212 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 17 - HG2 PRO 17 (1.00) kept Peak 213 (1.99, 1.85, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.976, support = 4.23, residual support = 74.1: O T HG2 PRO 17 - HG3 PRO 17 9.091% * 97.8957% (0.99 10.0 10.00 4.31 75.72) = 97.896% kept HB ILE 9 - HG3 PRO 17 9.091% * 1.3281% (0.41 1.0 1.00 0.65 0.22) = 1.328% kept T HG3 PRO 23 - HG3 PRO 17 9.091% * 0.4061% (0.41 1.0 10.00 0.02 0.02) = 0.406% HB3 MET 26 - HG3 PRO 17 9.091% * 0.0791% (0.80 1.0 1.00 0.02 0.02) = 0.079% HB2 GLU- 19 - HG3 PRO 17 9.091% * 0.0678% (0.69 1.0 1.00 0.02 0.02) = 0.068% HB2 LYS+ 33 - HG3 PRO 17 9.091% * 0.0639% (0.65 1.0 1.00 0.02 0.02) = 0.064% QG MET 102 - HG3 PRO 17 9.091% * 0.0520% (0.53 1.0 1.00 0.02 0.02) = 0.052% HB3 GLU- 36 - HG3 PRO 17 9.091% * 0.0406% (0.41 1.0 1.00 0.02 0.02) = 0.041% HB3 LYS+ 34 - HG3 PRO 17 9.091% * 0.0275% (0.28 1.0 1.00 0.02 0.57) = 0.027% HG3 MET 46 - HG3 PRO 17 9.091% * 0.0220% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB2 MET 46 - HG3 PRO 17 9.091% * 0.0173% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 214 (3.59, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 4.8, residual support = 66.7: O HD3 PRO 17 - HG3 PRO 17 25.000% * 87.3812% (0.87 10.0 1.00 5.42 75.72) = 87.381% kept T HA LYS+ 32 - HG3 PRO 17 25.000% * 11.8001% (0.41 1.0 10.00 0.57 4.70) = 11.800% kept HA2 GLY 25 - HG3 PRO 17 25.000% * 0.7257% (0.45 1.0 1.00 0.32 0.02) = 0.726% HA ALA 24 - HG3 PRO 17 25.000% * 0.0930% (0.92 1.0 1.00 0.02 0.02) = 0.093% Peak 215 (3.85, 1.85, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.934, support = 4.99, residual support = 68.9: O HD2 PRO 17 - HG3 PRO 17 10.000% * 90.9545% (0.99 10.0 1.00 5.44 75.72) = 90.954% kept T HA VAL 39 - HG3 PRO 17 10.000% * 8.6987% (0.38 1.0 10.00 0.51 0.02) = 8.699% kept QB SER 103 - HG3 PRO 17 10.000% * 0.0886% (0.96 1.0 1.00 0.02 0.02) = 0.089% HA1 GLY 64 - HG3 PRO 17 10.000% * 0.0766% (0.84 1.0 1.00 0.02 0.02) = 0.077% QB SER 113 - HG3 PRO 17 10.000% * 0.0447% (0.49 1.0 1.00 0.02 0.02) = 0.045% QB SER 95 - HG3 PRO 17 10.000% * 0.0411% (0.45 1.0 1.00 0.02 0.02) = 0.041% HB THR 41 - HG3 PRO 17 10.000% * 0.0411% (0.45 1.0 1.00 0.02 0.02) = 0.041% HA1 GLY 108 - HG3 PRO 17 10.000% * 0.0204% (0.22 1.0 1.00 0.02 0.02) = 0.020% HA LEU 31 - HG3 PRO 17 10.000% * 0.0182% (0.20 1.0 1.00 0.02 0.02) = 0.018% HB3 SER 67 - HG3 PRO 17 10.000% * 0.0161% (0.18 1.0 1.00 0.02 0.02) = 0.016% Peak 216 (1.85, 1.98, 27.31 ppm): 13 chemical-shift based assignments, quality = 0.933, support = 4.1, residual support = 69.4: O T HG3 PRO 17 - HG2 PRO 17 7.692% * 91.0914% (0.99 10.0 10.00 4.31 75.72) = 91.091% kept HG2 LYS+ 32 - HG2 PRO 17 7.692% * 4.7657% (0.53 1.0 1.00 1.97 4.70) = 4.766% kept HB2 LEU 35 - HG2 PRO 17 7.692% * 2.1880% (0.18 1.0 1.00 2.72 5.84) = 2.188% kept HG LEU 35 - HG2 PRO 17 7.692% * 1.0301% (0.18 1.0 1.00 1.28 5.84) = 1.030% kept QG2 THR 10 - HG2 PRO 17 7.692% * 0.4922% (0.14 1.0 1.00 0.78 0.11) = 0.492% HB VAL 82 - HG2 PRO 17 7.692% * 0.0917% (1.00 1.0 1.00 0.02 0.02) = 0.092% QB LYS+ 32 - HG2 PRO 17 7.692% * 0.0917% (1.00 1.0 1.00 0.02 4.70) = 0.092% HB2 LYS+ 58 - HG2 PRO 17 7.692% * 0.0702% (0.76 1.0 1.00 0.02 0.02) = 0.070% HB2 LEU 50 - HG2 PRO 17 7.692% * 0.0595% (0.65 1.0 1.00 0.02 0.02) = 0.059% QB GLU- 60 - HG2 PRO 17 7.692% * 0.0447% (0.49 1.0 1.00 0.02 0.02) = 0.045% HB2 LYS+ 69 - HG2 PRO 17 7.692% * 0.0412% (0.45 1.0 1.00 0.02 0.13) = 0.041% QB GLU- 98 - HG2 PRO 17 7.692% * 0.0182% (0.20 1.0 1.00 0.02 0.02) = 0.018% HB3 LYS+ 58 - HG2 PRO 17 7.692% * 0.0153% (0.17 1.0 1.00 0.02 0.02) = 0.015% Peak 217 (3.85, 1.98, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.911, support = 5.66, residual support = 74.1: O T HD2 PRO 17 - HG2 PRO 17 9.091% * 97.9030% (0.92 10.0 10.00 5.77 75.72) = 97.903% kept HA VAL 39 - HG2 PRO 17 9.091% * 1.4753% (0.53 1.0 1.00 0.53 0.02) = 1.475% kept HB THR 41 - HG2 PRO 17 9.091% * 0.2487% (0.61 1.0 1.00 0.08 0.02) = 0.249% QB SER 103 - HG2 PRO 17 9.091% * 0.0920% (0.87 1.0 1.00 0.02 0.02) = 0.092% HA1 GLY 64 - HG2 PRO 17 9.091% * 0.0729% (0.69 1.0 1.00 0.02 0.02) = 0.073% QB SER 95 - HG2 PRO 17 9.091% * 0.0643% (0.61 1.0 1.00 0.02 0.02) = 0.064% QB SER 113 - HG2 PRO 17 9.091% * 0.0362% (0.34 1.0 1.00 0.02 0.02) = 0.036% HA1 GLY 108 - HG2 PRO 17 9.091% * 0.0362% (0.34 1.0 1.00 0.02 0.02) = 0.036% HB3 SER 67 - HG2 PRO 17 9.091% * 0.0295% (0.28 1.0 1.00 0.02 0.02) = 0.029% HB3 SER 45 - HG2 PRO 17 9.091% * 0.0210% (0.20 1.0 1.00 0.02 0.02) = 0.021% HA LEU 68 - HG2 PRO 17 9.091% * 0.0210% (0.20 1.0 1.00 0.02 0.14) = 0.021% Peak 218 (1.99, 1.99, 27.95 ppm): 1 diagonal assignment: * HG3 PRO 23 - HG3 PRO 23 (0.14) kept Peak 219 (2.21, 2.21, 27.95 ppm): 1 diagonal assignment: * HG2 PRO 23 - HG2 PRO 23 (0.96) kept Peak 220 (2.22, 1.99, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.306, support = 4.35, residual support = 50.7: O T HG2 PRO 23 - HG3 PRO 23 10.000% * 69.9010% (0.36 10.0 10.00 5.51 70.91) = 69.901% kept T HG3 GLU- 36 - HG3 PRO 23 10.000% * 15.9559% (0.26 1.0 10.00 0.63 0.11) = 15.956% kept T HB2 MET 26 - HG3 PRO 23 10.000% * 12.2691% (0.06 1.0 10.00 3.22 9.03) = 12.269% kept HG2 GLN 49 - HG3 PRO 23 10.000% * 1.3774% (0.34 1.0 1.00 0.42 0.54) = 1.377% kept T HG2 MET 46 - HG3 PRO 23 10.000% * 0.2880% (0.15 1.0 10.00 0.02 0.78) = 0.288% T HG LEU 68 - HG3 PRO 23 10.000% * 0.1227% (0.06 1.0 10.00 0.02 0.15) = 0.123% QG GLU- 94 - HG3 PRO 23 10.000% * 0.0425% (0.22 1.0 1.00 0.02 0.02) = 0.042% HG2 GLU- 3 - HG3 PRO 23 10.000% * 0.0156% (0.08 1.0 1.00 0.02 0.02) = 0.016% HG3 GLU- 3 - HG3 PRO 23 10.000% * 0.0156% (0.08 1.0 1.00 0.02 0.02) = 0.016% QG GLU- 89 - HG3 PRO 23 10.000% * 0.0123% (0.06 1.0 1.00 0.02 0.14) = 0.012% Peak 221 (1.97, 2.21, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.858, support = 4.47, residual support = 55.9: O T HG3 PRO 23 - HG2 PRO 23 14.286% * 77.4431% (0.96 10.0 10.00 5.51 70.91) = 77.443% kept T HB2 MET 46 - HG2 PRO 23 14.286% * 12.5377% (0.80 1.0 10.00 0.39 0.78) = 12.538% kept T HB3 MET 26 - HG2 PRO 23 14.286% * 9.8122% (0.15 1.0 10.00 1.64 9.03) = 9.812% kept HB3 GLU- 36 - HG2 PRO 23 14.286% * 0.0774% (0.96 1.0 1.00 0.02 0.11) = 0.077% HB2 LYS+ 33 - HG2 PRO 23 14.286% * 0.0734% (0.91 1.0 1.00 0.02 0.02) = 0.073% HG2 PRO 17 - HG2 PRO 23 14.286% * 0.0408% (0.51 1.0 1.00 0.02 0.02) = 0.041% HB2 LEU 71 - HG2 PRO 23 14.286% * 0.0154% (0.19 1.0 1.00 0.02 0.02) = 0.015% Peak 222 (2.33, 2.21, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.556, support = 2.37, residual support = 7.18: HG2 GLU- 60 - HG2 PRO 23 50.000% * 81.4879% (0.62 2.60 8.61) = 81.488% kept HG2 GLN 56 - HG2 PRO 23 50.000% * 18.5121% (0.27 1.37 0.88) = 18.512% kept Peak 223 (2.34, 1.99, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 2.7, residual support = 7.88: HG2 GLU- 60 - HG3 PRO 23 50.000% * 90.5373% (0.30 2.81 8.61) = 90.537% kept HG2 GLN 56 - HG3 PRO 23 50.000% * 9.4627% (0.06 1.59 0.88) = 9.463% kept Peak 224 (3.92, 1.99, 27.95 ppm): 7 chemical-shift based assignments, quality = 0.342, support = 5.56, residual support = 67.1: O T HD3 PRO 23 - HG3 PRO 23 14.286% * 94.5536% (0.35 10.0 10.00 5.87 70.91) = 94.554% kept T HA GLU- 36 - HG3 PRO 23 14.286% * 4.1393% (0.14 1.0 10.00 0.23 0.11) = 4.139% kept HB3 SER 27 - HG3 PRO 23 14.286% * 1.0768% (0.22 1.0 1.00 0.37 0.12) = 1.077% kept HA2 GLY 76 - HG3 PRO 23 14.286% * 0.0931% (0.35 1.0 1.00 0.02 0.02) = 0.093% QA GLY 86 - HG3 PRO 23 14.286% * 0.0913% (0.34 1.0 1.00 0.02 0.02) = 0.091% QA GLY 87 - HG3 PRO 23 14.286% * 0.0329% (0.12 1.0 1.00 0.02 0.02) = 0.033% HA VAL 38 - HG3 PRO 23 14.286% * 0.0131% (0.05 1.0 1.00 0.02 0.02) = 0.013% Peak 225 (4.04, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.359, support = 6.27, residual support = 70.6: O T HD2 PRO 23 - HG3 PRO 23 25.000% * 99.5982% (0.36 10.0 10.00 6.29 70.91) = 99.598% kept HA1 GLY 40 - HG3 PRO 23 25.000% * 0.3370% (0.23 1.0 1.00 0.10 0.02) = 0.337% HA VAL 114 - HG3 PRO 23 25.000% * 0.0340% (0.12 1.0 1.00 0.02 0.02) = 0.034% HB THR 106 - HG3 PRO 23 25.000% * 0.0308% (0.11 1.0 1.00 0.02 0.02) = 0.031% Peak 226 (3.92, 2.21, 27.95 ppm): 8 chemical-shift based assignments, quality = 0.956, support = 5.4, residual support = 69.8: O T HD3 PRO 23 - HG2 PRO 23 12.500% * 98.5026% (0.96 10.0 10.00 5.47 70.91) = 98.503% kept HB3 SER 27 - HG2 PRO 23 12.500% * 1.2271% (0.70 1.0 1.00 0.34 0.12) = 1.227% kept HA2 GLY 76 - HG2 PRO 23 12.500% * 0.0983% (0.96 1.0 1.00 0.02 0.02) = 0.098% QA GLY 86 - HG2 PRO 23 12.500% * 0.0854% (0.83 1.0 1.00 0.02 0.02) = 0.085% HA GLU- 36 - HG2 PRO 23 12.500% * 0.0274% (0.27 1.0 1.00 0.02 0.11) = 0.027% QA GLY 87 - HG2 PRO 23 12.500% * 0.0246% (0.24 1.0 1.00 0.02 0.02) = 0.025% HA VAL 38 - HG2 PRO 23 12.500% * 0.0195% (0.19 1.0 1.00 0.02 0.02) = 0.019% HA LYS+ 33 - HG2 PRO 23 12.500% * 0.0152% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 227 (4.04, 2.21, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.956, support = 5.87, residual support = 70.6: O T HD2 PRO 23 - HG2 PRO 23 25.000% * 99.5982% (0.96 10.0 10.00 5.89 70.91) = 99.598% kept HA1 GLY 40 - HG2 PRO 23 25.000% * 0.3370% (0.62 1.0 1.00 0.10 0.02) = 0.337% HA VAL 114 - HG2 PRO 23 25.000% * 0.0340% (0.33 1.0 1.00 0.02 0.02) = 0.034% HB THR 106 - HG2 PRO 23 25.000% * 0.0308% (0.30 1.0 1.00 0.02 0.02) = 0.031% Peak 228 (5.01, 5.01, 55.13 ppm): 1 diagonal assignment: * HA PHE 16 - HA PHE 16 (0.80) kept Peak 229 (3.14, 5.01, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.775, support = 5.58, residual support = 109.5: O T HB2 PHE 16 - HA PHE 16 50.000% * 99.2602% (0.78 10.0 10.00 5.62 110.29) = 99.260% kept HA VAL 73 - HA PHE 16 50.000% * 0.7398% (0.30 1.0 1.00 0.39 0.02) = 0.740% Peak 230 (2.91, 5.01, 55.13 ppm): 10 chemical-shift based assignments, quality = 0.732, support = 5.52, residual support = 102.6: O T HB3 PHE 16 - HA PHE 16 10.000% * 93.0165% (0.74 10.0 10.00 5.90 110.29) = 93.017% kept HD3 ARG+ 74 - HA PHE 16 10.000% * 3.3933% (0.77 1.0 1.00 0.70 0.02) = 3.393% kept HB2 ASP- 70 - HA PHE 16 10.000% * 1.7237% (0.78 1.0 1.00 0.35 0.02) = 1.724% kept HE3 LYS+ 33 - HA PHE 16 10.000% * 1.5284% (0.55 1.0 1.00 0.44 0.16) = 1.528% kept HB2 ASP- 63 - HA PHE 16 10.000% * 0.0988% (0.78 1.0 1.00 0.02 0.02) = 0.099% HB2 ASP- 30 - HA PHE 16 10.000% * 0.0988% (0.78 1.0 1.00 0.02 0.02) = 0.099% HB2 ASP- 54 - HA PHE 16 10.000% * 0.0732% (0.58 1.0 1.00 0.02 0.15) = 0.073% HD3 LYS+ 33 - HA PHE 16 10.000% * 0.0224% (0.18 1.0 1.00 0.02 0.16) = 0.022% HE2 LYS+ 33 - HA PHE 16 10.000% * 0.0224% (0.18 1.0 1.00 0.02 0.16) = 0.022% HE3 LYS+ 58 - HA PHE 16 10.000% * 0.0224% (0.18 1.0 1.00 0.02 0.02) = 0.022% Peak 231 (5.14, 5.14, 56.10 ppm): 1 diagonal assignment: * HA PHE 51 - HA PHE 51 (0.95) kept Peak 233 (2.95, 5.14, 56.10 ppm): 12 chemical-shift based assignments, quality = 0.939, support = 4.57, residual support = 79.8: O T HB2 PHE 51 - HA PHE 51 8.333% * 85.5318% (0.95 10.0 10.00 4.91 89.23) = 85.532% kept HE3 LYS+ 58 - HA PHE 51 8.333% * 11.9699% (0.88 1.0 1.00 3.03 28.88) = 11.970% kept HB2 ASP- 55 - HA PHE 51 8.333% * 2.1024% (0.80 1.0 1.00 0.59 2.86) = 2.102% kept HB3 TYR 107 - HA PHE 51 8.333% * 0.0853% (0.95 1.0 1.00 0.02 0.02) = 0.085% HG2 MET 26 - HA PHE 51 8.333% * 0.0790% (0.88 1.0 1.00 0.02 0.02) = 0.079% HE2 LYS+ 33 - HA PHE 51 8.333% * 0.0790% (0.88 1.0 1.00 0.02 0.02) = 0.079% HD3 LYS+ 33 - HA PHE 51 8.333% * 0.0790% (0.88 1.0 1.00 0.02 0.02) = 0.079% HB3 PHE 16 - HA PHE 51 8.333% * 0.0190% (0.21 1.0 1.00 0.02 0.02) = 0.019% HB3 PHE 91 - HA PHE 51 8.333% * 0.0150% (0.17 1.0 1.00 0.02 0.02) = 0.015% HB2 ASP- 70 - HA PHE 51 8.333% * 0.0132% (0.15 1.0 1.00 0.02 0.63) = 0.013% HB2 ASP- 30 - HA PHE 51 8.333% * 0.0132% (0.15 1.0 1.00 0.02 0.02) = 0.013% HB2 ASP- 63 - HA PHE 51 8.333% * 0.0132% (0.15 1.0 1.00 0.02 0.02) = 0.013% Peak 234 (2.71, 5.14, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.942, support = 4.49, residual support = 87.9: O T HB3 PHE 51 - HA PHE 51 25.000% * 98.3440% (0.95 10.0 10.00 4.54 89.23) = 98.344% kept HB2 TYR 5 - HA PHE 51 25.000% * 1.5437% (0.19 1.0 1.00 1.59 6.82) = 1.544% kept HB2 ASP- 93 - HA PHE 51 25.000% * 0.0787% (0.76 1.0 1.00 0.02 0.02) = 0.079% HB2 ASP- 44 - HA PHE 51 25.000% * 0.0335% (0.33 1.0 1.00 0.02 0.02) = 0.034% Peak 235 (4.53, 4.53, 58.05 ppm): 2 diagonal assignments: * HA PHE 91 - HA PHE 91 (0.87) kept HA TYR 100 - HA TYR 100 (0.18) kept Peak 236 (3.07, 4.53, 58.05 ppm): 10 chemical-shift based assignments, quality = 0.87, support = 3.14, residual support = 34.9: O HB2 PHE 91 - HA PHE 91 10.000% * 99.5581% (0.87 10.0 3.15 35.04) = 99.558% kept HD2 ARG+ 47 - HA PHE 91 10.000% * 0.0993% (0.87 1.0 0.02 0.02) = 0.099% HB2 ASN 12 - HA PHE 91 10.000% * 0.0942% (0.83 1.0 0.02 1.03) = 0.094% HE2 LYS+ 34 - HA PHE 91 10.000% * 0.0832% (0.73 1.0 0.02 0.02) = 0.083% HB2 TYR 107 - HA PHE 91 10.000% * 0.0524% (0.46 1.0 0.02 0.02) = 0.052% HB2 PHE 91 - HA TYR 100 10.000% * 0.0262% (0.23 1.0 0.02 0.11) = 0.026% HD2 ARG+ 47 - HA TYR 100 10.000% * 0.0261% (0.23 1.0 0.02 0.02) = 0.026% HB2 ASN 12 - HA TYR 100 10.000% * 0.0248% (0.22 1.0 0.02 0.02) = 0.025% HE2 LYS+ 34 - HA TYR 100 10.000% * 0.0219% (0.19 1.0 0.02 0.02) = 0.022% HB2 TYR 107 - HA TYR 100 10.000% * 0.0138% (0.12 1.0 0.02 0.02) = 0.014% Peak 237 (2.97, 4.53, 58.05 ppm): 16 chemical-shift based assignments, quality = 0.87, support = 3.12, residual support = 34.9: O HB3 PHE 91 - HA PHE 91 6.250% * 99.6133% (0.87 10.0 3.13 35.04) = 99.613% kept HE3 LYS+ 32 - HA PHE 91 6.250% * 0.0832% (0.73 1.0 0.02 1.14) = 0.083% HB2 ASP- 52 - HA PHE 91 6.250% * 0.0524% (0.46 1.0 0.02 0.02) = 0.052% HB2 ASP- 55 - HA PHE 91 6.250% * 0.0447% (0.39 1.0 0.02 0.02) = 0.045% HD3 ARG+ 47 - HA PHE 91 6.250% * 0.0340% (0.30 1.0 0.02 0.02) = 0.034% HG2 MET 26 - HA PHE 91 6.250% * 0.0340% (0.30 1.0 0.02 0.02) = 0.034% HB3 PHE 91 - HA TYR 100 6.250% * 0.0262% (0.23 1.0 0.02 0.11) = 0.026% HE3 LYS+ 32 - HA TYR 100 6.250% * 0.0219% (0.19 1.0 0.02 0.02) = 0.022% HB3 TYR 107 - HA PHE 91 6.250% * 0.0197% (0.17 1.0 0.02 0.02) = 0.020% HB2 PHE 51 - HA PHE 91 6.250% * 0.0174% (0.15 1.0 0.02 0.02) = 0.017% HB2 ASP- 52 - HA TYR 100 6.250% * 0.0138% (0.12 1.0 0.02 0.02) = 0.014% HB2 ASP- 55 - HA TYR 100 6.250% * 0.0118% (0.10 1.0 0.02 0.02) = 0.012% HD3 ARG+ 47 - HA TYR 100 6.250% * 0.0089% (0.08 1.0 0.02 0.02) = 0.009% HG2 MET 26 - HA TYR 100 6.250% * 0.0089% (0.08 1.0 0.02 0.02) = 0.009% HB3 TYR 107 - HA TYR 100 6.250% * 0.0052% (0.05 1.0 0.02 0.02) = 0.005% HB2 PHE 51 - HA TYR 100 6.250% * 0.0046% (0.04 1.0 0.02 0.02) = 0.005% Peak 238 (2.91, 2.91, 39.93 ppm): 1 diagonal assignment: * HB3 PHE 16 - HB3 PHE 16 (0.84) kept Peak 239 (3.14, 3.14, 39.93 ppm): 1 diagonal assignment: * HB2 PHE 16 - HB2 PHE 16 (0.98) kept Peak 241 (3.14, 2.91, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.882, support = 5.2, residual support = 108.7: O T HB2 PHE 16 - HB3 PHE 16 50.000% * 98.5787% (0.89 10.0 10.00 5.26 110.29) = 98.579% kept HA VAL 73 - HB3 PHE 16 50.000% * 1.4213% (0.34 1.0 1.00 0.75 0.02) = 1.421% kept Peak 242 (2.92, 3.14, 39.93 ppm): 10 chemical-shift based assignments, quality = 0.94, support = 4.96, residual support = 103.3: O T HB3 PHE 16 - HB2 PHE 16 10.000% * 93.6858% (0.95 10.0 10.00 5.26 110.29) = 93.686% kept HD3 ARG+ 74 - HB2 PHE 16 10.000% * 3.0506% (0.91 1.0 1.00 0.68 0.02) = 3.051% kept HB2 ASP- 70 - HB2 PHE 16 10.000% * 1.6777% (0.98 1.0 1.00 0.35 0.02) = 1.678% kept HE3 LYS+ 33 - HB2 PHE 16 10.000% * 1.2484% (0.60 1.0 1.00 0.42 0.16) = 1.248% kept HB2 ASP- 63 - HB2 PHE 16 10.000% * 0.0969% (0.98 1.0 1.00 0.02 0.02) = 0.097% HB2 ASP- 30 - HB2 PHE 16 10.000% * 0.0969% (0.98 1.0 1.00 0.02 0.02) = 0.097% HB2 ASP- 54 - HB2 PHE 16 10.000% * 0.0628% (0.64 1.0 1.00 0.02 0.15) = 0.063% HD3 LYS+ 33 - HB2 PHE 16 10.000% * 0.0270% (0.27 1.0 1.00 0.02 0.16) = 0.027% HE2 LYS+ 33 - HB2 PHE 16 10.000% * 0.0270% (0.27 1.0 1.00 0.02 0.16) = 0.027% HE3 LYS+ 58 - HB2 PHE 16 10.000% * 0.0270% (0.27 1.0 1.00 0.02 0.02) = 0.027% Peak 243 (5.01, 2.91, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.899, support = 5.9, residual support = 110.3: O T HA PHE 16 - HB3 PHE 16 100.000% *100.0000% (0.90 10.0 10.00 5.90 110.29) = 100.000% kept Peak 244 (5.01, 3.14, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.974, support = 5.62, residual support = 110.3: O T HA PHE 16 - HB2 PHE 16 100.000% *100.0000% (0.97 10.0 10.00 5.62 110.29) = 100.000% kept Peak 245 (2.71, 2.71, 43.16 ppm): 1 diagonal assignment: * HB3 PHE 51 - HB3 PHE 51 (0.98) kept Peak 246 (2.94, 2.94, 43.16 ppm): 1 diagonal assignment: * HB2 PHE 51 - HB2 PHE 51 (0.92) kept Peak 247 (5.13, 2.71, 43.16 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 4.46, residual support = 86.9: O T HA PHE 51 - HB3 PHE 51 25.000% * 97.2907% (0.88 10.0 10.00 4.54 89.23) = 97.291% kept HA LEU 7 - HB3 PHE 51 25.000% * 2.5859% (0.34 1.0 1.00 1.40 2.63) = 2.586% kept HA THR 11 - HB3 PHE 51 25.000% * 0.0788% (0.71 1.0 1.00 0.02 0.45) = 0.079% HA MET 46 - HB3 PHE 51 25.000% * 0.0446% (0.40 1.0 1.00 0.02 0.02) = 0.045% Peak 248 (5.13, 2.94, 43.16 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.8, residual support = 86.4: O T HA PHE 51 - HB2 PHE 51 25.000% * 96.7354% (0.85 10.0 10.00 4.91 89.23) = 96.735% kept HA LEU 7 - HB2 PHE 51 25.000% * 3.1419% (0.32 1.0 1.00 1.71 2.63) = 3.142% kept HA THR 11 - HB2 PHE 51 25.000% * 0.0783% (0.69 1.0 1.00 0.02 0.45) = 0.078% HA MET 46 - HB2 PHE 51 25.000% * 0.0443% (0.39 1.0 1.00 0.02 0.02) = 0.044% Peak 249 (3.07, 3.07, 39.28 ppm): 1 diagonal assignment: * HB2 PHE 91 - HB2 PHE 91 (0.71) kept Peak 250 (2.98, 2.98, 39.28 ppm): 2 diagonal assignments: * HB3 PHE 91 - HB3 PHE 91 (0.80) kept HB2 TYR 100 - HB2 TYR 100 (0.01) kept Peak 251 (2.98, 3.07, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.706, support = 3.44, residual support = 33.9: O T HB3 PHE 91 - HB2 PHE 91 14.286% * 96.6630% (0.72 10.0 10.00 3.55 35.04) = 96.663% kept T HB2 TYR 100 - HB2 PHE 91 14.286% * 3.0618% (0.17 1.0 10.00 0.27 0.11) = 3.062% kept HE3 LYS+ 32 - HB2 PHE 91 14.286% * 0.0986% (0.74 1.0 1.00 0.02 1.14) = 0.099% HB2 ASP- 52 - HB2 PHE 91 14.286% * 0.0742% (0.56 1.0 1.00 0.02 0.02) = 0.074% HD3 ARG+ 47 - HB2 PHE 91 14.286% * 0.0538% (0.40 1.0 1.00 0.02 0.02) = 0.054% HB2 ASP- 55 - HB2 PHE 91 14.286% * 0.0284% (0.21 1.0 1.00 0.02 0.02) = 0.028% HG2 MET 26 - HB2 PHE 91 14.286% * 0.0202% (0.15 1.0 1.00 0.02 0.02) = 0.020% Peak 252 (3.07, 2.98, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.763, support = 3.18, residual support = 31.3: O T HB2 PHE 91 - HB3 PHE 91 10.000% * 89.1538% (0.79 10.0 10.00 3.55 35.04) = 89.154% kept T HB2 ASN 12 - HB3 PHE 91 10.000% * 9.1814% (0.68 1.0 10.00 0.24 1.03) = 9.181% kept HD2 ARG+ 47 - HB3 PHE 91 10.000% * 0.8732% (0.80 1.0 1.00 0.19 0.02) = 0.873% T HB2 TYR 107 - HB3 PHE 91 10.000% * 0.6346% (0.56 1.0 10.00 0.02 0.02) = 0.635% HE2 LYS+ 34 - HB3 PHE 91 10.000% * 0.0874% (0.77 1.0 1.00 0.02 0.02) = 0.087% T HB2 PHE 91 - HB2 TYR 100 10.000% * 0.0512% (0.05 1.0 10.00 0.02 0.11) = 0.051% HD2 ARG+ 47 - HB2 TYR 100 10.000% * 0.0052% (0.05 1.0 1.00 0.02 0.02) = 0.005% HE2 LYS+ 34 - HB2 TYR 100 10.000% * 0.0050% (0.04 1.0 1.00 0.02 0.02) = 0.005% HB2 ASN 12 - HB2 TYR 100 10.000% * 0.0044% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB2 TYR 107 - HB2 TYR 100 10.000% * 0.0036% (0.03 1.0 1.00 0.02 0.02) = 0.004% Peak 253 (4.36, 4.36, 60.31 ppm): 1 diagonal assignment: * HA VAL 4 - HA VAL 4 (0.79) kept Peak 256 (1.70, 4.36, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.561, support = 4.07, residual support = 23.4: O T HB VAL 4 - HA VAL 4 11.111% * 85.1332% (0.57 10.0 10.00 4.57 27.39) = 85.133% kept HB3 LYS+ 58 - HA VAL 4 11.111% * 6.6122% (0.81 1.0 1.00 1.09 1.11) = 6.612% kept QG2 THR 10 - HA VAL 4 11.111% * 5.2917% (0.40 1.0 1.00 1.75 0.71) = 5.292% kept HD2 LYS+ 33 - HA VAL 4 11.111% * 1.6640% (0.22 1.0 1.00 1.01 0.80) = 1.664% kept QD LYS+ 109 - HA VAL 4 11.111% * 0.8441% (0.60 1.0 1.00 0.19 1.14) = 0.844% QB LYS+ 92 - HA VAL 4 11.111% * 0.3060% (0.50 1.0 1.00 0.08 0.02) = 0.306% QB LYS+ 120 - HA VAL 4 11.111% * 0.0541% (0.36 1.0 1.00 0.02 0.02) = 0.054% QB LYS+ 119 - HA VAL 4 11.111% * 0.0541% (0.36 1.0 1.00 0.02 0.02) = 0.054% HG LEU 37 - HA VAL 4 11.111% * 0.0406% (0.27 1.0 1.00 0.02 0.02) = 0.041% Peak 257 (0.70, 4.36, 60.31 ppm): 6 chemical-shift based assignments, quality = 0.825, support = 3.09, residual support = 26.7: O QG2 VAL 4 - HA VAL 4 16.667% * 49.7216% (0.84 10.0 2.73 27.39) = 49.722% kept O QG1 VAL 4 - HA VAL 4 16.667% * 47.5602% (0.81 10.0 3.60 27.39) = 47.560% kept QG2 VAL 73 - HA VAL 4 16.667% * 2.4281% (0.86 1.0 0.96 0.44) = 2.428% kept QD1 LEU 57 - HA VAL 4 16.667% * 0.1957% (0.84 1.0 0.08 1.02) = 0.196% QD1 ILE 79 - HA VAL 4 16.667% * 0.0497% (0.84 1.0 0.02 0.59) = 0.050% QG1 VAL 82 - HA VAL 4 16.667% * 0.0447% (0.76 1.0 0.02 0.02) = 0.045% Peak 258 (0.63, 4.36, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.614, support = 3.59, residual support = 11.3: QB ALA 24 - HA VAL 4 33.333% * 69.4028% (0.76 4.07 15.61) = 69.403% kept QD1 ILE 48 - HA VAL 4 33.333% * 18.2145% (0.33 2.47 1.89) = 18.214% kept QD1 LEU 31 - HA VAL 4 33.333% * 12.3827% (0.22 2.53 0.80) = 12.383% kept Peak 259 (1.69, 1.69, 35.72 ppm): 1 diagonal assignment: * HB VAL 4 - HB VAL 4 (0.20) kept Peak 262 (0.70, 1.69, 35.72 ppm): 6 chemical-shift based assignments, quality = 0.43, support = 2.61, residual support = 26.9: O QG2 VAL 4 - HB VAL 4 16.667% * 49.8915% (0.44 10.0 3.13 27.39) = 49.891% kept O QG1 VAL 4 - HB VAL 4 16.667% * 48.1487% (0.42 10.0 2.15 27.39) = 48.149% kept QG2 VAL 73 - HB VAL 4 16.667% * 1.8175% (0.44 1.0 0.72 0.44) = 1.818% kept QD1 ILE 79 - HB VAL 4 16.667% * 0.0499% (0.44 1.0 0.02 0.59) = 0.050% QD1 LEU 57 - HB VAL 4 16.667% * 0.0499% (0.44 1.0 0.02 1.02) = 0.050% QG1 VAL 82 - HB VAL 4 16.667% * 0.0425% (0.37 1.0 0.02 0.02) = 0.043% Peak 264 (0.63, 1.69, 35.72 ppm): 3 chemical-shift based assignments, quality = 0.259, support = 2.15, residual support = 8.08: QB ALA 24 - HB VAL 4 33.333% * 46.5101% (0.40 1.47 15.61) = 46.510% kept QD1 ILE 48 - HB VAL 4 33.333% * 35.7633% (0.15 2.98 1.89) = 35.763% kept QD1 LEU 31 - HB VAL 4 33.333% * 17.7266% (0.10 2.26 0.80) = 17.727% kept Peak 265 (4.36, 1.69, 35.72 ppm): 9 chemical-shift based assignments, quality = 0.4, support = 4.51, residual support = 27.0: O T HA VAL 4 - HB VAL 4 11.111% * 98.5721% (0.40 10.0 10.00 4.57 27.39) = 98.572% kept HB2 SER 67 - HB VAL 4 11.111% * 1.1170% (0.43 1.0 1.00 0.21 0.02) = 1.117% kept HA ALA 65 - HB VAL 4 11.111% * 0.0840% (0.34 1.0 1.00 0.02 0.02) = 0.084% HA LYS+ 58 - HB VAL 4 11.111% * 0.0622% (0.25 1.0 1.00 0.02 1.11) = 0.062% HA ARG+ 110 - HB VAL 4 11.111% * 0.0452% (0.18 1.0 1.00 0.02 0.02) = 0.045% HA ASN 29 - HB VAL 4 11.111% * 0.0413% (0.17 1.0 1.00 0.02 0.02) = 0.041% HA LYS+ 66 - HB VAL 4 11.111% * 0.0339% (0.14 1.0 1.00 0.02 0.02) = 0.034% HA LYS+ 69 - HB VAL 4 11.111% * 0.0274% (0.11 1.0 1.00 0.02 0.02) = 0.027% HA ASP- 70 - HB VAL 4 11.111% * 0.0170% (0.07 1.0 1.00 0.02 0.02) = 0.017% Peak 266 (0.63, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 4 - QG1 VAL 4 Peak unassigned. Peak 267 (1.69, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 268 (0.70, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 269 (4.36, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 270 (0.71, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 VAL 4 - QG2 VAL 4 Peak unassigned. Peak 271 (0.64, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 272 (1.69, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 273 (4.36, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 274 (3.88, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 38 - HA VAL 38 Peak unassigned. Peak 275 (2.06, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 276 (1.00, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 277 (0.89, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 279 (3.87, 3.87, 63.22 ppm): 1 diagonal assignment: * HA VAL 39 - HA VAL 39 (0.83) kept Peak 281 (0.84, 3.87, 63.22 ppm): 11 chemical-shift based assignments, quality = 0.785, support = 3.54, residual support = 41.3: O T QG2 VAL 39 - HA VAL 39 9.091% * 49.9408% (0.80 10.0 10.00 4.39 75.30) = 49.941% kept T HG LEU 71 - HA VAL 39 9.091% * 48.7348% (0.78 1.0 10.00 2.76 7.59) = 48.735% kept T QD1 LEU 50 - HA VAL 39 9.091% * 1.0104% (0.19 1.0 10.00 0.17 0.02) = 1.010% kept QG2 VAL 84 - HA VAL 39 9.091% * 0.0527% (0.85 1.0 1.00 0.02 0.34) = 0.053% QG2 ILE 79 - HA VAL 39 9.091% * 0.0523% (0.84 1.0 1.00 0.02 0.02) = 0.052% QG2 ILE 9 - HA VAL 39 9.091% * 0.0487% (0.78 1.0 1.00 0.02 0.02) = 0.049% QG1 VAL 84 - HA VAL 39 9.091% * 0.0473% (0.76 1.0 1.00 0.02 0.34) = 0.047% QD1 ILE 9 - HA VAL 39 9.091% * 0.0441% (0.71 1.0 1.00 0.02 0.02) = 0.044% QD1 LEU 68 - HA VAL 39 9.091% * 0.0299% (0.48 1.0 1.00 0.02 0.02) = 0.030% QD2 LEU 37 - HA VAL 39 9.091% * 0.0257% (0.41 1.0 1.00 0.02 12.42) = 0.026% QD2 LEU 61 - HA VAL 39 9.091% * 0.0132% (0.21 1.0 1.00 0.02 0.02) = 0.013% Peak 282 (0.92, 3.87, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.7, support = 4.12, residual support = 60.2: O T QG1 VAL 39 - HA VAL 39 14.286% * 69.6897% (0.80 10.0 10.00 4.49 75.30) = 69.690% kept T QG2 VAL 38 - HA VAL 39 14.286% * 16.4017% (0.19 1.0 10.00 4.49 43.62) = 16.402% kept QG1 VAL 73 - HA VAL 39 14.286% * 8.2299% (0.80 1.0 1.00 2.36 1.37) = 8.230% kept QD1 LEU 37 - HA VAL 39 14.286% * 3.7667% (0.74 1.0 1.00 1.18 12.42) = 3.767% kept QG1 VAL 97 - HA VAL 39 14.286% * 1.8907% (0.80 1.0 1.00 0.54 0.83) = 1.891% kept HG3 ARG+ 74 - HA VAL 39 14.286% * 0.0114% (0.13 1.0 1.00 0.02 0.02) = 0.011% HG LEU 57 - HA VAL 39 14.286% * 0.0100% (0.11 1.0 1.00 0.02 0.02) = 0.010% Peak 283 (1.87, 3.87, 63.22 ppm): 10 chemical-shift based assignments, quality = 0.583, support = 4.0, residual support = 60.2: O T HB VAL 39 - HA VAL 39 10.000% * 79.9945% (0.62 10.0 10.00 4.89 75.30) = 79.995% kept T HG3 PRO 17 - HA VAL 39 10.000% * 14.6386% (0.45 1.0 10.00 0.51 0.02) = 14.639% kept QB GLU- 98 - HA VAL 39 10.000% * 2.0691% (0.74 1.0 1.00 0.43 0.02) = 2.069% kept QB GLU- 89 - HA VAL 39 10.000% * 1.7039% (0.55 1.0 1.00 0.48 0.02) = 1.704% kept HB2 LYS+ 69 - HA VAL 39 10.000% * 0.8122% (0.85 1.0 1.00 0.15 0.02) = 0.812% QB GLU- 60 - HA VAL 39 10.000% * 0.5252% (0.85 1.0 1.00 0.10 0.02) = 0.525% HB2 LYS+ 58 - HA VAL 39 10.000% * 0.0956% (0.74 1.0 1.00 0.02 0.02) = 0.096% QB GLU- 101 - HA VAL 39 10.000% * 0.0536% (0.41 1.0 1.00 0.02 0.02) = 0.054% QB LYS+ 32 - HA VAL 39 10.000% * 0.0536% (0.41 1.0 1.00 0.02 0.02) = 0.054% HB VAL 82 - HA VAL 39 10.000% * 0.0536% (0.41 1.0 1.00 0.02 0.79) = 0.054% Peak 284 (2.06, 2.06, 33.13 ppm): 2 diagonal assignments: * HB VAL 38 - HB VAL 38 (0.79) kept HB VAL 97 - HB VAL 97 (0.04) kept Peak 285 (1.87, 1.87, 33.13 ppm): 1 diagonal assignment: * HB VAL 39 - HB VAL 39 (0.36) kept Peak 286 (0.84, 1.87, 33.13 ppm): 11 chemical-shift based assignments, quality = 0.462, support = 4.76, residual support = 71.0: O T QG2 VAL 39 - HB VAL 39 9.091% * 93.6589% (0.47 10.0 10.00 5.03 75.30) = 93.659% kept HG LEU 71 - HB VAL 39 9.091% * 4.3382% (0.46 1.0 1.00 0.95 7.59) = 4.338% kept QD2 LEU 37 - HB VAL 39 9.091% * 1.4403% (0.24 1.0 1.00 0.60 12.42) = 1.440% kept QG2 VAL 84 - HB VAL 39 9.091% * 0.0988% (0.49 1.0 1.00 0.02 0.34) = 0.099% QG2 ILE 79 - HB VAL 39 9.091% * 0.0981% (0.49 1.0 1.00 0.02 0.02) = 0.098% QG2 ILE 9 - HB VAL 39 9.091% * 0.0914% (0.46 1.0 1.00 0.02 0.02) = 0.091% QG1 VAL 84 - HB VAL 39 9.091% * 0.0888% (0.44 1.0 1.00 0.02 0.34) = 0.089% QD1 ILE 9 - HB VAL 39 9.091% * 0.0827% (0.41 1.0 1.00 0.02 0.02) = 0.083% QD1 LEU 68 - HB VAL 39 9.091% * 0.0561% (0.28 1.0 1.00 0.02 0.02) = 0.056% QD2 LEU 61 - HB VAL 39 9.091% * 0.0247% (0.12 1.0 1.00 0.02 0.02) = 0.025% QD1 LEU 50 - HB VAL 39 9.091% * 0.0220% (0.11 1.0 1.00 0.02 0.02) = 0.022% Peak 287 (0.92, 1.87, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 4.67, residual support = 65.5: O T QG1 VAL 39 - HB VAL 39 14.286% * 82.8881% (0.47 10.0 10.00 5.13 75.30) = 82.888% kept QD1 LEU 37 - HB VAL 39 14.286% * 5.9278% (0.43 1.0 1.00 1.56 12.42) = 5.928% kept QG2 VAL 38 - HB VAL 39 14.286% * 5.0958% (0.11 1.0 1.00 5.22 43.62) = 5.096% kept QG1 VAL 73 - HB VAL 39 14.286% * 4.7982% (0.47 1.0 1.00 1.16 1.37) = 4.798% kept QG1 VAL 97 - HB VAL 39 14.286% * 1.2647% (0.47 1.0 1.00 0.31 0.83) = 1.265% kept HG3 ARG+ 74 - HB VAL 39 14.286% * 0.0135% (0.08 1.0 1.00 0.02 0.02) = 0.014% HG LEU 57 - HB VAL 39 14.286% * 0.0119% (0.07 1.0 1.00 0.02 0.02) = 0.012% Peak 288 (1.01, 2.06, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.783, support = 3.42, residual support = 46.3: O QG1 VAL 38 - HB VAL 38 10.000% * 97.7262% (0.79 10.0 3.49 47.39) = 97.726% kept QG2 THR 62 - HB VAL 38 10.000% * 1.5478% (0.67 1.0 0.37 0.61) = 1.548% kept QG1 VAL 43 - HB VAL 38 10.000% * 0.5115% (0.74 1.0 0.11 0.02) = 0.512% QG2 THR 106 - HB VAL 38 10.000% * 0.0988% (0.80 1.0 0.02 0.02) = 0.099% QG2 THR 41 - HB VAL 38 10.000% * 0.0249% (0.20 1.0 0.02 1.71) = 0.025% QG2 THR 106 - HB VAL 97 10.000% * 0.0226% (0.18 1.0 0.02 0.02) = 0.023% QG1 VAL 38 - HB VAL 97 10.000% * 0.0224% (0.18 1.0 0.02 2.33) = 0.022% QG1 VAL 43 - HB VAL 97 10.000% * 0.0211% (0.17 1.0 0.02 0.02) = 0.021% QG2 THR 62 - HB VAL 97 10.000% * 0.0191% (0.15 1.0 0.02 0.02) = 0.019% QG2 THR 41 - HB VAL 97 10.000% * 0.0057% (0.05 1.0 0.02 0.02) = 0.006% Peak 289 (3.89, 2.06, 33.13 ppm): 24 chemical-shift based assignments, quality = 0.759, support = 3.99, residual support = 46.9: O HA VAL 38 - HB VAL 38 4.167% * 93.3115% (0.80 10.0 3.97 47.39) = 93.312% kept HA VAL 39 - HB VAL 38 4.167% * 6.1326% (0.22 1.0 4.69 43.62) = 6.133% kept HA LYS+ 33 - HB VAL 38 4.167% * 0.0941% (0.81 1.0 0.02 0.02) = 0.094% HB3 SER 45 - HB VAL 38 4.167% * 0.0609% (0.52 1.0 0.02 0.02) = 0.061% HA LEU 68 - HB VAL 38 4.167% * 0.0609% (0.52 1.0 0.02 0.02) = 0.061% HB3 SER 27 - HB VAL 38 4.167% * 0.0495% (0.42 1.0 0.02 0.02) = 0.050% HB3 SER 67 - HB VAL 38 4.167% * 0.0495% (0.42 1.0 0.02 0.02) = 0.050% HA1 GLY 108 - HB VAL 38 4.167% * 0.0422% (0.36 1.0 0.02 0.02) = 0.042% HA LYS+ 33 - HB VAL 97 4.167% * 0.0215% (0.18 1.0 0.02 0.02) = 0.022% HA VAL 38 - HB VAL 97 4.167% * 0.0213% (0.18 1.0 0.02 2.33) = 0.021% QB SER 95 - HB VAL 38 4.167% * 0.0210% (0.18 1.0 0.02 0.02) = 0.021% HB THR 41 - HB VAL 38 4.167% * 0.0210% (0.18 1.0 0.02 1.71) = 0.021% HA2 GLY 76 - HB VAL 38 4.167% * 0.0165% (0.14 1.0 0.02 0.02) = 0.016% HD3 PRO 23 - HB VAL 38 4.167% * 0.0145% (0.12 1.0 0.02 0.02) = 0.015% HA LEU 68 - HB VAL 97 4.167% * 0.0139% (0.12 1.0 0.02 0.02) = 0.014% HB3 SER 45 - HB VAL 97 4.167% * 0.0139% (0.12 1.0 0.02 0.02) = 0.014% HB3 SER 27 - HB VAL 97 4.167% * 0.0113% (0.10 1.0 0.02 0.02) = 0.011% HB3 SER 67 - HB VAL 97 4.167% * 0.0113% (0.10 1.0 0.02 0.02) = 0.011% HA1 GLY 108 - HB VAL 97 4.167% * 0.0097% (0.08 1.0 0.02 0.02) = 0.010% HA VAL 39 - HB VAL 97 4.167% * 0.0060% (0.05 1.0 0.02 0.83) = 0.006% QB SER 95 - HB VAL 97 4.167% * 0.0048% (0.04 1.0 0.02 0.02) = 0.005% HB THR 41 - HB VAL 97 4.167% * 0.0048% (0.04 1.0 0.02 0.02) = 0.005% HA2 GLY 76 - HB VAL 97 4.167% * 0.0038% (0.03 1.0 0.02 0.02) = 0.004% HD3 PRO 23 - HB VAL 97 4.167% * 0.0033% (0.03 1.0 0.02 0.02) = 0.003% Peak 290 (3.87, 1.87, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.476, support = 4.63, residual support = 71.0: O T HA VAL 39 - HB VAL 39 8.333% * 91.1673% (0.49 10.0 10.00 4.89 75.30) = 91.167% kept HB THR 41 - HB VAL 39 8.333% * 5.2438% (0.50 1.0 1.00 1.14 18.71) = 5.244% kept HA VAL 38 - HB VAL 39 8.333% * 3.1045% (0.09 1.0 1.00 3.85 43.62) = 3.104% kept QB SER 95 - HB VAL 39 8.333% * 0.0920% (0.50 1.0 1.00 0.02 0.38) = 0.092% HA1 GLY 108 - HB VAL 39 8.333% * 0.0825% (0.44 1.0 1.00 0.02 0.02) = 0.082% HB3 SER 67 - HB VAL 39 8.333% * 0.0768% (0.41 1.0 1.00 0.02 0.02) = 0.077% HA LEU 68 - HB VAL 39 8.333% * 0.0668% (0.36 1.0 1.00 0.02 0.02) = 0.067% HB3 SER 45 - HB VAL 39 8.333% * 0.0668% (0.36 1.0 1.00 0.02 0.02) = 0.067% HD2 PRO 17 - HB VAL 39 8.333% * 0.0345% (0.19 1.0 1.00 0.02 0.02) = 0.035% QB SER 103 - HB VAL 39 8.333% * 0.0284% (0.15 1.0 1.00 0.02 0.02) = 0.028% HA LYS+ 33 - HB VAL 39 8.333% * 0.0205% (0.11 1.0 1.00 0.02 0.02) = 0.020% HA1 GLY 64 - HB VAL 39 8.333% * 0.0161% (0.09 1.0 1.00 0.02 0.02) = 0.016% Peak 295 (0.89, 0.89, 62.90 ppm): 1 diagonal assignment: * QG2 VAL 38 - QG2 VAL 38 (0.93) kept Peak 296 (1.00, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 38 - QG1 VAL 38 Peak unassigned. Peak 297 (2.06, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 298 (3.89, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 299 (0.89, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 300 (3.89, 0.89, 62.90 ppm): 12 chemical-shift based assignments, quality = 0.803, support = 4.1, residual support = 46.4: O HA VAL 38 - QG2 VAL 38 8.333% * 77.8132% (0.96 10.0 1.00 4.01 47.39) = 77.813% kept T HA VAL 39 - QG2 VAL 38 8.333% * 21.8281% (0.27 1.0 10.00 4.49 43.62) = 21.828% kept HA LYS+ 33 - QG2 VAL 38 8.333% * 0.0785% (0.97 1.0 1.00 0.02 0.02) = 0.079% HA LEU 68 - QG2 VAL 38 8.333% * 0.0508% (0.62 1.0 1.00 0.02 0.02) = 0.051% HB3 SER 45 - QG2 VAL 38 8.333% * 0.0508% (0.62 1.0 1.00 0.02 0.02) = 0.051% HB3 SER 27 - QG2 VAL 38 8.333% * 0.0413% (0.51 1.0 1.00 0.02 0.02) = 0.041% HB3 SER 67 - QG2 VAL 38 8.333% * 0.0413% (0.51 1.0 1.00 0.02 0.02) = 0.041% HA1 GLY 108 - QG2 VAL 38 8.333% * 0.0352% (0.43 1.0 1.00 0.02 0.02) = 0.035% QB SER 95 - QG2 VAL 38 8.333% * 0.0175% (0.21 1.0 1.00 0.02 0.02) = 0.017% HB THR 41 - QG2 VAL 38 8.333% * 0.0175% (0.21 1.0 1.00 0.02 1.71) = 0.017% HA2 GLY 76 - QG2 VAL 38 8.333% * 0.0137% (0.17 1.0 1.00 0.02 0.02) = 0.014% HD3 PRO 23 - QG2 VAL 38 8.333% * 0.0121% (0.15 1.0 1.00 0.02 0.02) = 0.012% Peak 301 (2.06, 0.89, 62.90 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 3.93, residual support = 45.0: O HB VAL 38 - QG2 VAL 38 11.111% * 94.7763% (0.89 10.0 4.11 47.39) = 94.776% kept HB VAL 97 - QG2 VAL 38 11.111% * 2.0054% (0.27 1.0 1.41 2.33) = 2.005% kept HB2 GLN 56 - QG2 VAL 38 11.111% * 1.6844% (0.91 1.0 0.35 0.02) = 1.684% kept QG MET 96 - QG2 VAL 38 11.111% * 0.9521% (0.33 1.0 0.54 0.64) = 0.952% QB MET 18 - QG2 VAL 38 11.111% * 0.3692% (0.17 1.0 0.41 0.49) = 0.369% HB2 LEU 31 - QG2 VAL 38 11.111% * 0.0948% (0.89 1.0 0.02 0.02) = 0.095% HG3 GLN 49 - QG2 VAL 38 11.111% * 0.0540% (0.51 1.0 0.02 0.02) = 0.054% HB VAL 43 - QG2 VAL 38 11.111% * 0.0500% (0.47 1.0 0.02 0.02) = 0.050% HB VAL 114 - QG2 VAL 38 11.111% * 0.0139% (0.13 1.0 0.02 0.02) = 0.014% Peak 302 (1.01, 0.89, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.939, support = 3.34, residual support = 47.0: O QG1 VAL 38 - QG2 VAL 38 20.000% * 99.2385% (0.95 10.0 3.37 47.39) = 99.239% kept QG1 VAL 43 - QG2 VAL 38 20.000% * 0.5513% (0.89 1.0 0.12 0.02) = 0.551% QG2 THR 106 - QG2 VAL 38 20.000% * 0.1003% (0.96 1.0 0.02 0.02) = 0.100% QG2 THR 62 - QG2 VAL 38 20.000% * 0.0846% (0.81 1.0 0.02 0.61) = 0.085% QG2 THR 41 - QG2 VAL 38 20.000% * 0.0252% (0.24 1.0 0.02 1.71) = 0.025% Peak 303 (0.92, 0.92, 23.10 ppm): 1 diagonal assignment: * QG1 VAL 39 - QG1 VAL 39 (0.75) kept Peak 304 (0.84, 0.92, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.805, support = 3.75, residual support = 62.7: O T QG2 VAL 39 - QG1 VAL 39 8.333% * 80.5856% (0.86 10.0 10.00 4.40 75.30) = 80.586% kept T QD2 LEU 37 - QG1 VAL 39 8.333% * 11.6207% (0.53 1.0 10.00 0.47 12.42) = 11.621% kept HG LEU 71 - QG1 VAL 39 8.333% * 7.2974% (0.72 1.0 1.00 2.15 7.59) = 7.297% kept QG2 ILE 9 - QG1 VAL 39 8.333% * 0.0797% (0.85 1.0 1.00 0.02 0.02) = 0.080% QG1 VAL 84 - QG1 VAL 39 8.333% * 0.0785% (0.84 1.0 1.00 0.02 0.34) = 0.078% QG2 VAL 84 - QG1 VAL 39 8.333% * 0.0785% (0.84 1.0 1.00 0.02 0.34) = 0.078% QG2 ILE 79 - QG1 VAL 39 8.333% * 0.0769% (0.82 1.0 1.00 0.02 0.02) = 0.077% QD1 ILE 9 - QG1 VAL 39 8.333% * 0.0751% (0.80 1.0 1.00 0.02 0.02) = 0.075% QD1 LEU 68 - QG1 VAL 39 8.333% * 0.0558% (0.59 1.0 1.00 0.02 0.02) = 0.056% QD1 LEU 50 - QG1 VAL 39 8.333% * 0.0251% (0.27 1.0 1.00 0.02 0.02) = 0.025% QD2 LEU 61 - QG1 VAL 39 8.333% * 0.0142% (0.15 1.0 1.00 0.02 0.02) = 0.014% QD1 LEU 7 - QG1 VAL 39 8.333% * 0.0125% (0.13 1.0 1.00 0.02 0.02) = 0.013% Peak 305 (1.87, 0.92, 23.10 ppm): 10 chemical-shift based assignments, quality = 0.656, support = 4.79, residual support = 69.7: O T HB VAL 39 - QG1 VAL 39 10.000% * 92.6044% (0.66 10.0 10.00 5.13 75.30) = 92.604% kept QB GLU- 98 - QG1 VAL 39 10.000% * 3.9687% (0.78 1.0 1.00 0.73 0.02) = 3.969% kept HG3 PRO 17 - QG1 VAL 39 10.000% * 1.3365% (0.42 1.0 1.00 0.45 0.02) = 1.337% kept QB GLU- 89 - QG1 VAL 39 10.000% * 1.1220% (0.59 1.0 1.00 0.27 0.02) = 1.122% kept QB GLU- 60 - QG1 VAL 39 10.000% * 0.5739% (0.86 1.0 1.00 0.10 0.02) = 0.574% HB2 LYS+ 69 - QG1 VAL 39 10.000% * 0.1209% (0.86 1.0 1.00 0.02 0.02) = 0.121% HB2 LYS+ 58 - QG1 VAL 39 10.000% * 0.1012% (0.72 1.0 1.00 0.02 0.02) = 0.101% QB GLU- 101 - QG1 VAL 39 10.000% * 0.0638% (0.46 1.0 1.00 0.02 0.02) = 0.064% QB LYS+ 32 - QG1 VAL 39 10.000% * 0.0543% (0.39 1.0 1.00 0.02 0.02) = 0.054% HB VAL 82 - QG1 VAL 39 10.000% * 0.0543% (0.39 1.0 1.00 0.02 0.79) = 0.054% Peak 306 (3.87, 0.92, 23.10 ppm): 12 chemical-shift based assignments, quality = 0.832, support = 4.33, residual support = 72.1: O T HA VAL 39 - QG1 VAL 39 8.333% * 93.1794% (0.86 10.0 10.00 4.49 75.30) = 93.179% kept HB THR 41 - QG1 VAL 39 8.333% * 3.2176% (0.87 1.0 1.00 0.68 18.71) = 3.218% kept HA VAL 38 - QG1 VAL 39 8.333% * 3.1079% (0.15 1.0 1.00 3.78 43.62) = 3.108% kept QB SER 95 - QG1 VAL 39 8.333% * 0.0940% (0.87 1.0 1.00 0.02 0.38) = 0.094% HA1 GLY 108 - QG1 VAL 39 8.333% * 0.0843% (0.78 1.0 1.00 0.02 0.02) = 0.084% HB3 SER 67 - QG1 VAL 39 8.333% * 0.0785% (0.72 1.0 1.00 0.02 0.02) = 0.079% HA LEU 68 - QG1 VAL 39 8.333% * 0.0683% (0.63 1.0 1.00 0.02 0.02) = 0.068% HB3 SER 45 - QG1 VAL 39 8.333% * 0.0683% (0.63 1.0 1.00 0.02 0.02) = 0.068% HD2 PRO 17 - QG1 VAL 39 8.333% * 0.0353% (0.32 1.0 1.00 0.02 0.02) = 0.035% QB SER 103 - QG1 VAL 39 8.333% * 0.0290% (0.27 1.0 1.00 0.02 0.02) = 0.029% HA LYS+ 33 - QG1 VAL 39 8.333% * 0.0209% (0.19 1.0 1.00 0.02 0.02) = 0.021% HA1 GLY 64 - QG1 VAL 39 8.333% * 0.0165% (0.15 1.0 1.00 0.02 0.02) = 0.016% Peak 307 (0.84, 0.84, 22.78 ppm): 1 diagonal assignment: * QG2 VAL 39 - QG2 VAL 39 (1.00) kept Peak 308 (0.92, 0.84, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.908, support = 3.35, residual support = 55.2: O T QG1 VAL 39 - QG2 VAL 39 20.000% * 66.8193% (0.98 10.0 10.00 4.40 75.30) = 66.819% kept T QD1 LEU 37 - QG2 VAL 39 20.000% * 25.4829% (0.80 1.0 10.00 0.93 12.42) = 25.483% kept QG2 VAL 38 - QG2 VAL 39 20.000% * 3.8272% (0.28 1.0 1.00 4.04 43.62) = 3.827% kept QG1 VAL 73 - QG2 VAL 39 20.000% * 2.2030% (0.98 1.0 1.00 0.66 1.37) = 2.203% kept QG1 VAL 97 - QG2 VAL 39 20.000% * 1.6676% (0.98 1.0 1.00 0.50 0.83) = 1.668% kept Peak 309 (1.87, 0.84, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.757, support = 4.39, residual support = 64.8: O T HB VAL 39 - QG2 VAL 39 10.000% * 86.0657% (0.76 10.0 10.00 5.03 75.30) = 86.066% kept T QB GLU- 60 - QG2 VAL 39 10.000% * 5.3334% (0.99 1.0 10.00 0.10 0.02) = 5.333% kept HB VAL 82 - QG2 VAL 39 10.000% * 2.9240% (0.45 1.0 1.00 1.16 0.79) = 2.924% kept QB GLU- 98 - QG2 VAL 39 10.000% * 2.6545% (0.90 1.0 1.00 0.53 0.02) = 2.655% kept QB GLU- 89 - QG2 VAL 39 10.000% * 1.4367% (0.69 1.0 1.00 0.37 0.02) = 1.437% kept HG3 PRO 17 - QG2 VAL 39 10.000% * 0.7361% (0.49 1.0 1.00 0.27 0.02) = 0.736% T QB GLU- 101 - QG2 VAL 39 10.000% * 0.5925% (0.53 1.0 10.00 0.02 0.02) = 0.593% HB2 LYS+ 69 - QG2 VAL 39 10.000% * 0.1124% (1.00 1.0 1.00 0.02 0.02) = 0.112% HB2 LYS+ 58 - QG2 VAL 39 10.000% * 0.0941% (0.84 1.0 1.00 0.02 0.02) = 0.094% QB LYS+ 32 - QG2 VAL 39 10.000% * 0.0505% (0.45 1.0 1.00 0.02 0.02) = 0.050% Peak 310 (3.87, 0.84, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.954, support = 4.01, residual support = 68.0: O T HA VAL 39 - QG2 VAL 39 8.333% * 87.4823% (0.99 10.0 10.00 4.39 75.30) = 87.482% kept HB THR 41 - QG2 VAL 39 8.333% * 5.4969% (1.00 1.0 1.00 1.25 18.71) = 5.497% kept HB3 SER 45 - QG2 VAL 39 8.333% * 2.6343% (0.73 1.0 1.00 0.82 0.02) = 2.634% kept HA VAL 38 - QG2 VAL 39 8.333% * 2.4326% (0.18 1.0 1.00 3.15 43.62) = 2.433% kept HB3 SER 67 - QG2 VAL 39 8.333% * 1.0500% (0.84 1.0 1.00 0.28 0.02) = 1.050% kept T HA LEU 68 - QG2 VAL 39 8.333% * 0.6409% (0.73 1.0 10.00 0.02 0.02) = 0.641% QB SER 95 - QG2 VAL 39 8.333% * 0.0883% (1.00 1.0 1.00 0.02 0.38) = 0.088% HA1 GLY 108 - QG2 VAL 39 8.333% * 0.0792% (0.90 1.0 1.00 0.02 0.02) = 0.079% HD2 PRO 17 - QG2 VAL 39 8.333% * 0.0331% (0.38 1.0 1.00 0.02 0.02) = 0.033% QB SER 103 - QG2 VAL 39 8.333% * 0.0272% (0.31 1.0 1.00 0.02 0.02) = 0.027% HA LYS+ 33 - QG2 VAL 39 8.333% * 0.0197% (0.22 1.0 1.00 0.02 0.02) = 0.020% HA1 GLY 64 - QG2 VAL 39 8.333% * 0.0155% (0.18 1.0 1.00 0.02 0.02) = 0.015% Peak 311 (3.69, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 43 - HA VAL 43 Peak unassigned. Peak 312 (2.07, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 314 (2.08, 2.08, 32.16 ppm): 1 diagonal assignment: * HB VAL 43 - HB VAL 43 (0.47) kept Peak 315 (3.69, 2.08, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.455, support = 3.86, residual support = 27.3: O HA VAL 43 - HB VAL 43 50.000% * 99.9135% (0.46 10.0 3.87 27.33) = 99.914% kept HA2 GLY 59 - HB VAL 43 50.000% * 0.0865% (0.39 1.0 0.02 0.02) = 0.086% Peak 316 (1.00, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 43 - QG1 VAL 43 Peak unassigned. Peak 317 (2.07, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 318 (3.69, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 319 (0.97, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 VAL 43 - QG2 VAL 43 Peak unassigned. Peak 320 (1.00, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 321 (2.07, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 323 (3.70, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 324 (0.90, 0.90, 63.87 ppm): 1 diagonal assignment: * QG1 VAL 73 - QG1 VAL 73 (0.70) kept Peak 325 (0.71, 0.90, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.828, support = 3.75, residual support = 44.8: O T QG2 VAL 73 - QG1 VAL 73 16.667% * 95.3831% (0.84 10.0 10.00 3.90 46.90) = 95.383% kept QG1 VAL 82 - QG1 VAL 73 16.667% * 2.3726% (0.64 1.0 1.00 0.65 0.10) = 2.373% kept QD1 LEU 57 - QG1 VAL 73 16.667% * 1.9604% (0.83 1.0 1.00 0.41 0.46) = 1.960% kept QD1 ILE 79 - QG1 VAL 73 16.667% * 0.0952% (0.83 1.0 1.00 0.02 4.94) = 0.095% QG2 VAL 4 - QG1 VAL 73 16.667% * 0.0952% (0.83 1.0 1.00 0.02 0.44) = 0.095% QG1 VAL 4 - QG1 VAL 73 16.667% * 0.0935% (0.82 1.0 1.00 0.02 0.44) = 0.093% Peak 326 (3.12, 0.90, 63.87 ppm): 2 chemical-shift based assignments, quality = 0.826, support = 3.46, residual support = 46.2: O HA VAL 73 - QG1 VAL 73 50.000% * 98.5394% (0.84 10.0 3.49 46.90) = 98.539% kept HB2 PHE 16 - QG1 VAL 73 50.000% * 1.4606% (0.23 1.0 1.07 0.02) = 1.461% kept Peak 327 (3.11, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 73 - HA VAL 73 Peak unassigned. Peak 328 (1.61, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 329 (0.90, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 330 (0.71, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 331 (1.61, 1.61, 30.87 ppm): 1 diagonal assignment: * HB VAL 73 - HB VAL 73 (0.54) kept Peak 332 (0.90, 1.61, 30.87 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 3.01, residual support = 42.2: O QG1 VAL 73 - HB VAL 73 16.667% * 89.8330% (0.57 10.0 1.00 3.21 46.90) = 89.833% kept QG1 VAL 39 - HB VAL 73 16.667% * 7.1121% (0.57 1.0 1.00 1.58 1.37) = 7.112% kept QG2 VAL 38 - HB VAL 73 16.667% * 2.4209% (0.49 1.0 1.00 0.62 0.18) = 2.421% kept T QD1 LEU 37 - HB VAL 73 16.667% * 0.3669% (0.23 1.0 10.00 0.02 0.02) = 0.367% QG1 VAL 114 - HB VAL 73 16.667% * 0.1772% (0.28 1.0 1.00 0.08 0.02) = 0.177% QG1 VAL 97 - HB VAL 73 16.667% * 0.0898% (0.57 1.0 1.00 0.02 0.02) = 0.090% Peak 333 (0.71, 1.61, 30.87 ppm): 6 chemical-shift based assignments, quality = 0.674, support = 3.3, residual support = 39.7: O T QG2 VAL 73 - HB VAL 73 16.667% * 84.1804% (0.68 10.0 10.00 3.65 46.90) = 84.180% kept QG1 VAL 4 - HB VAL 73 16.667% * 6.5715% (0.67 1.0 1.00 1.57 0.44) = 6.571% kept QG2 VAL 4 - HB VAL 73 16.667% * 6.4766% (0.68 1.0 1.00 1.54 0.44) = 6.477% kept QD1 ILE 79 - HB VAL 73 16.667% * 2.6259% (0.68 1.0 1.00 0.62 4.94) = 2.626% kept QD1 LEU 57 - HB VAL 73 16.667% * 0.0844% (0.68 1.0 1.00 0.02 0.46) = 0.084% QG1 VAL 82 - HB VAL 73 16.667% * 0.0613% (0.49 1.0 1.00 0.02 0.10) = 0.061% Peak 334 (3.11, 1.61, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.671, support = 3.23, residual support = 46.9: O HA VAL 73 - HB VAL 73 50.000% * 99.9775% (0.67 10.0 3.23 46.90) = 99.978% kept HB2 PHE 16 - HB VAL 73 50.000% * 0.0225% (0.15 1.0 0.02 0.02) = 0.022% Peak 335 (0.71, 0.71, 24.39 ppm): 1 diagonal assignment: * QG2 VAL 73 - QG2 VAL 73 (0.96) kept Peak 336 (0.91, 0.71, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.921, support = 3.73, residual support = 44.4: O T QG1 VAL 73 - QG2 VAL 73 16.667% * 94.4534% (0.93 10.0 10.00 3.90 46.90) = 94.453% kept QG1 VAL 39 - QG2 VAL 73 16.667% * 4.2367% (0.93 1.0 1.00 0.90 1.37) = 4.237% kept QG2 VAL 38 - QG2 VAL 73 16.667% * 1.1390% (0.55 1.0 1.00 0.40 0.18) = 1.139% kept QG1 VAL 97 - QG2 VAL 73 16.667% * 0.0945% (0.93 1.0 1.00 0.02 0.02) = 0.094% QD1 LEU 37 - QG2 VAL 73 16.667% * 0.0486% (0.48 1.0 1.00 0.02 0.02) = 0.049% QG1 VAL 114 - QG2 VAL 73 16.667% * 0.0278% (0.27 1.0 1.00 0.02 0.02) = 0.028% Peak 337 (1.61, 0.71, 24.39 ppm): 12 chemical-shift based assignments, quality = 0.732, support = 3.21, residual support = 39.2: O HB VAL 73 - QG2 VAL 73 8.333% * 83.4013% (0.75 10.0 3.65 46.90) = 83.401% kept HB3 LYS+ 58 - QG2 VAL 73 8.333% * 6.0973% (0.90 1.0 1.21 0.21) = 6.097% kept QG2 THR 10 - QG2 VAL 73 8.333% * 4.2951% (0.68 1.0 1.13 1.51) = 4.295% kept HG2 LYS+ 34 - QG2 VAL 73 8.333% * 2.2460% (0.48 1.0 0.85 0.15) = 2.246% kept HD3 LYS+ 34 - QG2 VAL 73 8.333% * 2.1975% (0.55 1.0 0.71 0.15) = 2.197% kept HB2 LEU 57 - QG2 VAL 73 8.333% * 0.9562% (0.17 1.0 1.00 0.46) = 0.956% HB2 ARG+ 47 - QG2 VAL 73 8.333% * 0.5555% (0.30 1.0 0.33 0.02) = 0.555% HB3 LEU 37 - QG2 VAL 73 8.333% * 0.0912% (0.82 1.0 0.02 0.02) = 0.091% QD LYS+ 66 - QG2 VAL 73 8.333% * 0.0618% (0.55 1.0 0.02 0.02) = 0.062% HB3 GLN 49 - QG2 VAL 73 8.333% * 0.0574% (0.52 1.0 0.02 0.02) = 0.057% QD LYS+ 92 - QG2 VAL 73 8.333% * 0.0216% (0.19 1.0 0.02 0.02) = 0.022% QD LYS+ 120 - QG2 VAL 73 8.333% * 0.0191% (0.17 1.0 0.02 0.02) = 0.019% Peak 338 (3.11, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.879, support = 3.85, residual support = 46.9: O HA VAL 73 - QG2 VAL 73 100.000% *100.0000% (0.88 10.0 3.85 46.90) = 100.000% kept Peak 339 (4.30, 4.30, 59.99 ppm): 1 diagonal assignment: * HA VAL 82 - HA VAL 82 (0.83) kept Peak 341 (1.85, 4.30, 59.99 ppm): 13 chemical-shift based assignments, quality = 0.808, support = 2.46, residual support = 16.2: O HB VAL 82 - HA VAL 82 7.692% * 99.4193% (0.81 10.0 2.47 16.26) = 99.419% kept QB LYS+ 32 - HA VAL 82 7.692% * 0.0994% (0.81 1.0 0.02 0.02) = 0.099% HG3 PRO 17 - HA VAL 82 7.692% * 0.0975% (0.80 1.0 0.02 0.02) = 0.097% HB2 LEU 50 - HA VAL 82 7.692% * 0.0787% (0.64 1.0 0.02 0.02) = 0.079% HG2 LYS+ 32 - HA VAL 82 7.692% * 0.0666% (0.55 1.0 0.02 0.02) = 0.067% HB2 LYS+ 58 - HA VAL 82 7.692% * 0.0666% (0.55 1.0 0.02 0.47) = 0.067% QB GLU- 60 - HA VAL 82 7.692% * 0.0387% (0.32 1.0 0.02 0.02) = 0.039% HB2 LYS+ 69 - HA VAL 82 7.692% * 0.0351% (0.29 1.0 0.02 0.02) = 0.035% HG LEU 35 - HA VAL 82 7.692% * 0.0257% (0.21 1.0 0.02 0.02) = 0.026% HB2 LEU 35 - HA VAL 82 7.692% * 0.0257% (0.21 1.0 0.02 0.02) = 0.026% HB3 LYS+ 58 - HA VAL 82 7.692% * 0.0181% (0.15 1.0 0.02 0.47) = 0.018% QG2 THR 10 - HA VAL 82 7.692% * 0.0146% (0.12 1.0 0.02 0.02) = 0.015% QB GLU- 98 - HA VAL 82 7.692% * 0.0139% (0.11 1.0 0.02 0.02) = 0.014% Peak 343 (1.85, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB VAL 82 - HB VAL 82 Peak unassigned. Peak 344 (4.30, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 346 (2.26, 2.26, 31.51 ppm): 1 diagonal assignment: * HB VAL 84 - HB VAL 84 (0.63) kept Peak 347 (4.16, 2.26, 31.51 ppm): 9 chemical-shift based assignments, quality = 0.609, support = 3.85, residual support = 29.0: O T HA VAL 84 - HB VAL 84 11.111% * 96.6436% (0.63 10.0 10.00 3.90 29.63) = 96.644% kept HA THR 85 - HB VAL 84 11.111% * 2.8403% (0.14 1.0 1.00 2.63 12.86) = 2.840% kept HA GLU- 98 - HB VAL 84 11.111% * 0.0966% (0.63 1.0 1.00 0.02 0.02) = 0.097% HA LYS+ 118 - HB VAL 84 11.111% * 0.0949% (0.62 1.0 1.00 0.02 0.02) = 0.095% HB THR 14 - HB VAL 84 11.111% * 0.0935% (0.61 1.0 1.00 0.02 0.02) = 0.093% HA GLU- 89 - HB VAL 84 11.111% * 0.0894% (0.58 1.0 1.00 0.02 0.02) = 0.089% HA LEU 37 - HB VAL 84 11.111% * 0.0894% (0.58 1.0 1.00 0.02 0.02) = 0.089% HA ARG+ 115 - HB VAL 84 11.111% * 0.0330% (0.21 1.0 1.00 0.02 0.02) = 0.033% HA1 GLY 72 - HB VAL 84 11.111% * 0.0192% (0.12 1.0 1.00 0.02 0.02) = 0.019% Peak 348 (4.17, 4.17, 62.90 ppm): 1 diagonal assignment: * HA VAL 84 - HA VAL 84 (0.93) kept Peak 349 (2.26, 4.17, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 3.85, residual support = 29.2: O T HB VAL 84 - HA VAL 84 20.000% * 98.4930% (0.96 10.0 10.00 3.90 29.63) = 98.493% kept HB3 TYR 22 - HA VAL 84 20.000% * 1.3118% (0.94 1.0 1.00 0.27 0.02) = 1.312% kept HB2 GLN 49 - HA VAL 84 20.000% * 0.0978% (0.95 1.0 1.00 0.02 0.02) = 0.098% HG2 GLU- 19 - HA VAL 84 20.000% * 0.0754% (0.73 1.0 1.00 0.02 0.37) = 0.075% HG2 MET 46 - HA VAL 84 20.000% * 0.0220% (0.21 1.0 1.00 0.02 16.27) = 0.022% Peak 350 (0.69, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 82 - QG1 VAL 82 Peak unassigned. Peak 351 (1.85, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 352 (4.30, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 353 (0.84, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 VAL 84 - QG2 VAL 84 Peak unassigned. Peak 354 (0.85, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG1 VAL 84 - QG1 VAL 84 Peak unassigned. Peak 355 (2.26, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 356 (4.17, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 357 (2.26, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 358 (4.16, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 359 (4.01, 4.01, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 97 - HA VAL 97 Peak unassigned. Peak 360 (2.03, 4.01, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 361 (2.03, 2.03, 33.13 ppm): 3 diagonal assignments: * HB VAL 97 - HB VAL 97 (0.93) kept QB LYS+ 99 - QB LYS+ 99 (0.27) kept HB VAL 38 - HB VAL 38 (0.02) kept Peak 362 (0.89, 0.89, 62.58 ppm): 1 diagonal assignment: QG2 VAL 38 - QG2 VAL 38 (0.26) kept Reference assignment not found: QG1 VAL 97 - QG1 VAL 97 Peak 363 (2.03, 0.89, 62.58 ppm): 12 chemical-shift based assignments, quality = 0.23, support = 0.903, residual support = 1.41: HB VAL 97 - QG2 VAL 38 8.333% * 50.0732% (0.25 1.41 2.33) = 50.073% kept QG MET 96 - QG2 VAL 38 8.333% * 18.3714% (0.24 0.54 0.64) = 18.371% kept QB MET 18 - QG2 VAL 38 8.333% * 15.4377% (0.26 0.41 0.49) = 15.438% kept HG3 GLU- 60 - QG2 VAL 38 8.333% * 8.6185% (0.19 0.32 0.50) = 8.618% kept HB3 LYS+ 34 - QG2 VAL 38 8.333% * 3.9263% (0.12 0.23 0.11) = 3.926% kept HB VAL 114 - QG2 VAL 38 8.333% * 0.7518% (0.26 0.02 0.02) = 0.752% HB ILE 79 - QG2 VAL 38 8.333% * 0.7386% (0.26 0.02 0.02) = 0.739% QB LYS+ 99 - QG2 VAL 38 8.333% * 0.7386% (0.26 0.02 0.02) = 0.739% HG3 GLN 49 - QG2 VAL 38 8.333% * 0.5472% (0.19 0.02 0.02) = 0.547% HG3 MET 46 - QG2 VAL 38 8.333% * 0.3964% (0.14 0.02 0.02) = 0.396% HB ILE 9 - QG2 VAL 38 8.333% * 0.2326% (0.08 0.02 0.02) = 0.233% QG MET 102 - QG2 VAL 38 8.333% * 0.1678% (0.06 0.02 0.02) = 0.168% Peak 364 (4.00, 0.89, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.26, support = 0.722, residual support = 1.68: HA VAL 97 - QG2 VAL 38 33.333% * 67.9828% (0.26 0.87 2.33) = 67.983% kept HA1 GLY 53 - QG2 VAL 38 33.333% * 31.3172% (0.26 0.41 0.31) = 31.317% kept HA VAL 114 - QG2 VAL 38 33.333% * 0.7000% (0.12 0.02 0.02) = 0.700% Peak 365 (4.02, 4.02, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HA VAL 114 - HA VAL 114 Peak unassigned. Peak 366 (2.02, 4.02, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 367 (2.03, 2.03, 33.13 ppm): 2 diagonal assignments: HB VAL 97 - HB VAL 97 (0.93) kept QB LYS+ 99 - QB LYS+ 99 (0.29) kept Reference assignment not found: HB VAL 114 - HB VAL 114 Peak 368 (5.16, 5.16, 53.52 ppm): 1 diagonal assignment: * HA LEU 7 - HA LEU 7 (1.00) kept Peak 369 (1.65, 5.16, 53.52 ppm): 13 chemical-shift based assignments, quality = 0.975, support = 4.47, residual support = 68.6: O HB2 LEU 7 - HA LEU 7 7.692% * 46.7136% (0.99 10.0 5.08 73.80) = 46.714% kept O HG LEU 7 - HA LEU 7 7.692% * 46.1974% (0.98 10.0 4.25 73.80) = 46.197% kept HB3 LYS+ 58 - HA LEU 7 7.692% * 4.5994% (1.00 1.0 1.95 0.12) = 4.599% kept QG2 THR 10 - HA LEU 7 7.692% * 2.2370% (0.58 1.0 1.63 0.61) = 2.237% kept QB LYS+ 118 - HA LEU 7 7.692% * 0.0446% (0.95 1.0 0.02 0.02) = 0.045% QD LYS+ 99 - HA LEU 7 7.692% * 0.0409% (0.87 1.0 0.02 0.02) = 0.041% QD LYS+ 119 - HA LEU 7 7.692% * 0.0394% (0.84 1.0 0.02 0.02) = 0.039% QD LYS+ 120 - HA LEU 7 7.692% * 0.0342% (0.73 1.0 0.02 0.02) = 0.034% QD LYS+ 92 - HA LEU 7 7.692% * 0.0324% (0.69 1.0 0.02 0.02) = 0.032% HB2 ARG+ 47 - HA LEU 7 7.692% * 0.0248% (0.53 1.0 0.02 0.02) = 0.025% HG2 LYS+ 34 - HA LEU 7 7.692% * 0.0161% (0.34 1.0 0.02 0.02) = 0.016% HD3 LYS+ 34 - HA LEU 7 7.692% * 0.0131% (0.28 1.0 0.02 0.02) = 0.013% HB VAL 73 - HA LEU 7 7.692% * 0.0073% (0.15 1.0 0.02 0.02) = 0.007% Peak 370 (1.36, 5.16, 53.52 ppm): 10 chemical-shift based assignments, quality = 0.958, support = 5.26, residual support = 68.1: O HB3 LEU 7 - HA LEU 7 10.000% * 92.2494% (0.97 10.0 5.57 73.80) = 92.249% kept QG2 THR 10 - HA LEU 7 10.000% * 7.2744% (0.93 1.0 1.63 0.61) = 7.274% kept QG LYS+ 109 - HA LEU 7 10.000% * 0.0947% (0.99 1.0 0.02 0.02) = 0.095% HG3 ARG+ 47 - HA LEU 7 10.000% * 0.0947% (0.99 1.0 0.02 0.02) = 0.095% HB2 LYS+ 20 - HA LEU 7 10.000% * 0.0731% (0.76 1.0 0.02 10.22) = 0.073% HB3 LEU 28 - HA LEU 7 10.000% * 0.0731% (0.76 1.0 0.02 0.51) = 0.073% HG LEU 28 - HA LEU 7 10.000% * 0.0541% (0.57 1.0 0.02 0.51) = 0.054% QG LYS+ 120 - HA LEU 7 10.000% * 0.0359% (0.38 1.0 0.02 0.02) = 0.036% HB3 LEU 35 - HA LEU 7 10.000% * 0.0359% (0.38 1.0 0.02 0.02) = 0.036% QG LYS+ 119 - HA LEU 7 10.000% * 0.0147% (0.15 1.0 0.02 0.02) = 0.015% Peak 371 (0.86, 5.16, 53.52 ppm): 12 chemical-shift based assignments, quality = 0.94, support = 4.95, residual support = 29.2: T QD1 LEU 50 - HA LEU 7 8.333% * 77.9460% (0.99 10.00 5.27 21.99) = 77.946% kept QD1 LEU 7 - HA LEU 7 8.333% * 16.3673% (0.87 1.00 4.80 73.80) = 16.367% kept QD1 ILE 9 - HA LEU 7 8.333% * 2.2071% (0.61 1.00 0.93 0.45) = 2.207% kept QG2 ILE 9 - HA LEU 7 8.333% * 2.0368% (0.49 1.00 1.06 0.45) = 2.037% kept QG2 ILE 79 - HA LEU 7 8.333% * 1.1596% (0.22 1.00 1.32 0.16) = 1.160% kept QD2 LEU 37 - HA LEU 7 8.333% * 0.0726% (0.92 1.00 0.02 0.02) = 0.073% QD1 LEU 68 - HA LEU 7 8.333% * 0.0682% (0.87 1.00 0.02 0.02) = 0.068% QG1 VAL 84 - HA LEU 7 8.333% * 0.0414% (0.53 1.00 0.02 0.02) = 0.041% QG2 VAL 39 - HA LEU 7 8.333% * 0.0353% (0.45 1.00 0.02 0.02) = 0.035% QG1 VAL 114 - HA LEU 7 8.333% * 0.0323% (0.41 1.00 0.02 0.02) = 0.032% QG2 VAL 84 - HA LEU 7 8.333% * 0.0196% (0.25 1.00 0.02 0.02) = 0.020% QG2 VAL 38 - HA LEU 7 8.333% * 0.0138% (0.18 1.00 0.02 0.02) = 0.014% Peak 372 (0.79, 5.16, 53.52 ppm): 3 chemical-shift based assignments, quality = 0.951, support = 4.4, residual support = 72.5: QD2 LEU 7 - HA LEU 7 33.333% * 98.2020% (0.97 4.47 73.80) = 98.202% kept QD2 LEU 61 - HA LEU 7 33.333% * 1.3781% (0.25 0.24 0.02) = 1.378% kept QD2 LEU 28 - HA LEU 7 33.333% * 0.4199% (0.92 0.02 0.51) = 0.420% Peak 373 (1.36, 1.36, 46.40 ppm): 1 diagonal assignment: * HB3 LEU 7 - HB3 LEU 7 (0.50) kept Peak 374 (1.65, 1.65, 46.40 ppm): 1 diagonal assignment: * HB2 LEU 7 - HB2 LEU 7 (0.50) kept Peak 375 (1.06, 1.06, 46.40 ppm): 1 diagonal assignment: * HB3 LEU 50 - HB3 LEU 50 (0.88) kept Peak 376 (1.84, 1.84, 46.40 ppm): 1 diagonal assignment: * HB2 LEU 50 - HB2 LEU 50 (0.88) kept Peak 377 (0.80, 1.36, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.474, support = 3.57, residual support = 52.0: O QD2 LEU 7 - HB3 LEU 7 33.333% * 70.3065% (0.47 10.0 1.00 4.74 73.80) = 70.306% kept T QD2 LEU 28 - HB3 LEU 7 33.333% * 29.4448% (0.49 1.0 10.00 0.81 0.51) = 29.445% kept QD2 LEU 61 - HB3 LEU 7 33.333% * 0.2487% (0.28 1.0 1.00 0.12 0.02) = 0.249% Peak 378 (0.87, 1.36, 46.40 ppm): 11 chemical-shift based assignments, quality = 0.486, support = 4.37, residual support = 47.5: T QD1 LEU 50 - HB3 LEU 7 9.091% * 50.5633% (0.49 1.0 10.00 4.71 21.99) = 50.563% kept O QD1 LEU 7 - HB3 LEU 7 9.091% * 49.2327% (0.48 10.0 1.00 4.03 73.80) = 49.233% kept QD2 LEU 37 - HB3 LEU 7 9.091% * 0.0408% (0.40 1.0 1.00 0.02 0.02) = 0.041% QD1 LEU 68 - HB3 LEU 7 9.091% * 0.0370% (0.36 1.0 1.00 0.02 0.02) = 0.037% QG1 VAL 114 - HB3 LEU 7 9.091% * 0.0289% (0.28 1.0 1.00 0.02 0.02) = 0.029% QD1 ILE 9 - HB3 LEU 7 9.091% * 0.0229% (0.22 1.0 1.00 0.02 0.45) = 0.023% QG1 VAL 84 - HB3 LEU 7 9.091% * 0.0191% (0.19 1.0 1.00 0.02 0.02) = 0.019% QG2 ILE 9 - HB3 LEU 7 9.091% * 0.0174% (0.17 1.0 1.00 0.02 0.45) = 0.017% QG2 VAL 39 - HB3 LEU 7 9.091% * 0.0157% (0.15 1.0 1.00 0.02 0.02) = 0.016% QG2 VAL 38 - HB3 LEU 7 9.091% * 0.0142% (0.14 1.0 1.00 0.02 0.02) = 0.014% QG2 VAL 84 - HB3 LEU 7 9.091% * 0.0079% (0.08 1.0 1.00 0.02 0.02) = 0.008% Peak 379 (0.87, 1.65, 46.40 ppm): 10 chemical-shift based assignments, quality = 0.487, support = 3.62, residual support = 48.2: O QD1 LEU 7 - HB2 LEU 7 10.000% * 50.5743% (0.49 10.0 1.00 3.47 73.80) = 50.574% kept T QD1 LEU 50 - HB2 LEU 7 10.000% * 49.2434% (0.48 1.0 10.00 3.78 21.99) = 49.243% kept QD2 LEU 37 - HB2 LEU 7 10.000% * 0.0371% (0.36 1.0 1.00 0.02 0.02) = 0.037% QD1 LEU 68 - HB2 LEU 7 10.000% * 0.0330% (0.32 1.0 1.00 0.02 0.02) = 0.033% QG1 VAL 114 - HB2 LEU 7 10.000% * 0.0330% (0.32 1.0 1.00 0.02 0.02) = 0.033% QD1 ILE 9 - HB2 LEU 7 10.000% * 0.0192% (0.19 1.0 1.00 0.02 0.45) = 0.019% QG2 VAL 38 - HB2 LEU 7 10.000% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.017% QG1 VAL 84 - HB2 LEU 7 10.000% * 0.0157% (0.15 1.0 1.00 0.02 0.02) = 0.016% QG2 ILE 9 - HB2 LEU 7 10.000% * 0.0142% (0.14 1.0 1.00 0.02 0.45) = 0.014% QG2 VAL 39 - HB2 LEU 7 10.000% * 0.0127% (0.12 1.0 1.00 0.02 0.02) = 0.013% Peak 381 (1.36, 1.65, 46.40 ppm): 10 chemical-shift based assignments, quality = 0.491, support = 6.11, residual support = 69.3: O HB3 LEU 7 - HB2 LEU 7 10.000% * 93.8136% (0.49 10.0 6.44 73.80) = 93.814% kept QG2 THR 10 - HB2 LEU 7 10.000% * 5.7802% (0.47 1.0 1.30 0.61) = 5.780% kept HG3 ARG+ 47 - HB2 LEU 7 10.000% * 0.0821% (0.43 1.0 0.02 0.02) = 0.082% QG LYS+ 109 - HB2 LEU 7 10.000% * 0.0821% (0.43 1.0 0.02 0.02) = 0.082% HG LEU 28 - HB2 LEU 7 10.000% * 0.0758% (0.40 1.0 0.02 0.51) = 0.076% HB2 LYS+ 20 - HB2 LEU 7 10.000% * 0.0498% (0.26 1.0 0.02 10.22) = 0.050% HB3 LEU 28 - HB2 LEU 7 10.000% * 0.0498% (0.26 1.0 0.02 0.51) = 0.050% QG LYS+ 119 - HB2 LEU 7 10.000% * 0.0292% (0.15 1.0 0.02 0.02) = 0.029% QG LYS+ 120 - HB2 LEU 7 10.000% * 0.0187% (0.10 1.0 0.02 0.02) = 0.019% HB3 LEU 35 - HB2 LEU 7 10.000% * 0.0187% (0.10 1.0 0.02 0.02) = 0.019% Peak 382 (1.65, 1.36, 46.40 ppm): 13 chemical-shift based assignments, quality = 0.485, support = 5.39, residual support = 72.2: O HB2 LEU 7 - HB3 LEU 7 7.692% * 49.2033% (0.49 10.0 6.44 73.80) = 49.203% kept O HG LEU 7 - HB3 LEU 7 7.692% * 48.6596% (0.49 10.0 4.53 73.80) = 48.660% kept QG2 THR 10 - HB3 LEU 7 7.692% * 1.8213% (0.29 1.0 1.26 0.61) = 1.821% kept HB3 LYS+ 58 - HB3 LEU 7 7.692% * 0.0496% (0.50 1.0 0.02 0.12) = 0.050% QB LYS+ 118 - HB3 LEU 7 7.692% * 0.0470% (0.47 1.0 0.02 0.02) = 0.047% QD LYS+ 99 - HB3 LEU 7 7.692% * 0.0431% (0.43 1.0 0.02 0.02) = 0.043% QD LYS+ 119 - HB3 LEU 7 7.692% * 0.0415% (0.42 1.0 0.02 0.02) = 0.041% QD LYS+ 120 - HB3 LEU 7 7.692% * 0.0360% (0.36 1.0 0.02 0.02) = 0.036% QD LYS+ 92 - HB3 LEU 7 7.692% * 0.0341% (0.34 1.0 0.02 0.02) = 0.034% HB2 ARG+ 47 - HB3 LEU 7 7.692% * 0.0261% (0.26 1.0 0.02 0.02) = 0.026% HG2 LYS+ 34 - HB3 LEU 7 7.692% * 0.0169% (0.17 1.0 0.02 0.02) = 0.017% HD3 LYS+ 34 - HB3 LEU 7 7.692% * 0.0138% (0.14 1.0 0.02 0.02) = 0.014% HB VAL 73 - HB3 LEU 7 7.692% * 0.0077% (0.08 1.0 0.02 0.02) = 0.008% Peak 383 (1.26, 1.06, 46.40 ppm): 9 chemical-shift based assignments, quality = 0.841, support = 4.39, residual support = 49.0: O HG LEU 50 - HB3 LEU 50 11.111% * 45.7711% (0.87 10.0 1.00 5.35 70.75) = 45.771% kept T HG LEU 31 - HB3 LEU 50 11.111% * 45.2653% (0.86 1.0 10.00 3.56 36.31) = 45.265% kept QG2 THR 10 - HB3 LEU 50 11.111% * 7.0566% (0.62 1.0 1.00 4.30 1.85) = 7.057% kept HB3 LEU 61 - HB3 LEU 50 11.111% * 1.8062% (0.50 1.0 1.00 1.38 2.52) = 1.806% kept QB ALA 116 - HB3 LEU 50 11.111% * 0.0299% (0.57 1.0 1.00 0.02 0.02) = 0.030% QG LYS+ 99 - HB3 LEU 50 11.111% * 0.0261% (0.50 1.0 1.00 0.02 0.02) = 0.026% HG13 ILE 79 - HB3 LEU 50 11.111% * 0.0261% (0.50 1.0 1.00 0.02 0.24) = 0.026% HB3 LEU 31 - HB3 LEU 50 11.111% * 0.0115% (0.22 1.0 1.00 0.02 36.31) = 0.012% QG LYS+ 21 - HB3 LEU 50 11.111% * 0.0071% (0.14 1.0 1.00 0.02 0.66) = 0.007% Peak 384 (0.86, 1.06, 46.40 ppm): 13 chemical-shift based assignments, quality = 0.843, support = 4.82, residual support = 68.2: O QD1 LEU 50 - HB3 LEU 50 7.692% * 95.6418% (0.86 10.0 1.00 5.02 70.75) = 95.642% kept QD1 LEU 7 - HB3 LEU 50 7.692% * 2.5198% (0.73 1.0 1.00 0.62 21.99) = 2.520% kept T HG LEU 71 - HB3 LEU 50 7.692% * 1.0514% (0.14 1.0 10.00 0.14 0.18) = 1.051% kept QD1 LEU 68 - HB3 LEU 50 7.692% * 0.3744% (0.79 1.0 1.00 0.09 21.80) = 0.374% QD2 LEU 37 - HB3 LEU 50 7.692% * 0.0923% (0.83 1.0 1.00 0.02 0.02) = 0.092% QD1 ILE 9 - HB3 LEU 50 7.692% * 0.0631% (0.57 1.0 1.00 0.02 0.82) = 0.063% QG1 VAL 84 - HB3 LEU 50 7.692% * 0.0552% (0.50 1.0 1.00 0.02 0.02) = 0.055% QG2 ILE 9 - HB3 LEU 50 7.692% * 0.0513% (0.46 1.0 1.00 0.02 0.82) = 0.051% QG2 VAL 39 - HB3 LEU 50 7.692% * 0.0475% (0.43 1.0 1.00 0.02 0.02) = 0.047% QG1 VAL 114 - HB3 LEU 50 7.692% * 0.0366% (0.33 1.0 1.00 0.02 0.02) = 0.037% QG2 VAL 84 - HB3 LEU 50 7.692% * 0.0271% (0.24 1.0 1.00 0.02 0.02) = 0.027% QG2 ILE 79 - HB3 LEU 50 7.692% * 0.0243% (0.22 1.0 1.00 0.02 0.24) = 0.024% QG2 VAL 38 - HB3 LEU 50 7.692% * 0.0151% (0.14 1.0 1.00 0.02 0.02) = 0.015% Peak 385 (1.26, 1.84, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.85, support = 4.62, residual support = 50.3: T HG LEU 31 - HB2 LEU 50 12.500% * 47.1896% (0.87 1.0 10.00 4.16 36.31) = 47.190% kept O HG LEU 50 - HB2 LEU 50 12.500% * 46.6682% (0.86 10.0 1.00 5.22 70.75) = 46.668% kept QG2 THR 10 - HB2 LEU 50 12.500% * 6.0237% (0.62 1.0 1.00 3.57 1.85) = 6.024% kept QB ALA 116 - HB2 LEU 50 12.500% * 0.0289% (0.53 1.0 1.00 0.02 0.02) = 0.029% HB3 LEU 61 - HB2 LEU 50 12.500% * 0.0289% (0.53 1.0 1.00 0.02 2.52) = 0.029% QG LYS+ 99 - HB2 LEU 50 12.500% * 0.0250% (0.46 1.0 1.00 0.02 0.02) = 0.025% HG13 ILE 79 - HB2 LEU 50 12.500% * 0.0250% (0.46 1.0 1.00 0.02 0.24) = 0.025% HB3 LEU 31 - HB2 LEU 50 12.500% * 0.0106% (0.20 1.0 1.00 0.02 36.31) = 0.011% Peak 386 (0.86, 1.84, 46.40 ppm): 12 chemical-shift based assignments, quality = 0.863, support = 4.75, residual support = 68.6: O QD1 LEU 50 - HB2 LEU 50 8.333% * 95.6934% (0.87 10.0 4.94 70.75) = 95.693% kept QD1 LEU 7 - HB2 LEU 50 8.333% * 2.5381% (0.76 1.0 0.61 21.99) = 2.538% kept QD1 LEU 68 - HB2 LEU 50 8.333% * 1.3775% (0.76 1.0 0.33 21.80) = 1.378% kept QD2 LEU 37 - HB2 LEU 50 8.333% * 0.0891% (0.81 1.0 0.02 0.02) = 0.089% QD1 ILE 9 - HB2 LEU 50 8.333% * 0.0586% (0.53 1.0 0.02 0.82) = 0.059% QG1 VAL 84 - HB2 LEU 50 8.333% * 0.0508% (0.46 1.0 0.02 0.02) = 0.051% QG2 ILE 9 - HB2 LEU 50 8.333% * 0.0470% (0.43 1.0 0.02 0.82) = 0.047% QG2 VAL 39 - HB2 LEU 50 8.333% * 0.0433% (0.39 1.0 0.02 0.02) = 0.043% QG1 VAL 114 - HB2 LEU 50 8.333% * 0.0397% (0.36 1.0 0.02 0.02) = 0.040% QG2 VAL 84 - HB2 LEU 50 8.333% * 0.0241% (0.22 1.0 0.02 0.02) = 0.024% QG2 ILE 79 - HB2 LEU 50 8.333% * 0.0215% (0.20 1.0 0.02 0.24) = 0.021% QG2 VAL 38 - HB2 LEU 50 8.333% * 0.0169% (0.15 1.0 0.02 0.02) = 0.017% Peak 387 (5.22, 1.84, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.742, support = 4.42, residual support = 51.6: O T HA LEU 50 - HB2 LEU 50 33.333% * 71.8475% (0.86 10.0 10.00 5.57 70.75) = 71.847% kept T HA ALA 81 - HB2 LEU 50 33.333% * 25.4334% (0.46 1.0 10.00 1.32 1.84) = 25.433% kept HA TYR 22 - HB2 LEU 50 33.333% * 2.7191% (0.22 1.0 1.00 2.98 11.33) = 2.719% kept Peak 388 (5.16, 1.65, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.498, support = 5.08, residual support = 73.8: O T HA LEU 7 - HB2 LEU 7 50.000% * 99.9394% (0.50 10.0 10.00 5.08 73.80) = 99.939% kept HA PHE 51 - HB2 LEU 7 50.000% * 0.0606% (0.30 1.0 1.00 0.02 2.63) = 0.061% Peak 389 (5.16, 1.36, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.484, support = 5.5, residual support = 72.7: O T HA LEU 7 - HB3 LEU 7 50.000% * 98.4830% (0.49 10.0 10.00 5.57 73.80) = 98.483% kept HA PHE 51 - HB3 LEU 7 50.000% * 1.5170% (0.24 1.0 1.00 0.62 2.63) = 1.517% kept Peak 390 (5.22, 1.06, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.716, support = 4.36, residual support = 46.4: O T HA LEU 50 - HB3 LEU 50 33.333% * 64.7537% (0.86 10.0 10.00 5.68 70.75) = 64.754% kept T HA ALA 81 - HB3 LEU 50 33.333% * 34.3213% (0.46 1.0 10.00 1.97 1.84) = 34.321% kept HA TYR 22 - HB3 LEU 50 33.333% * 0.9250% (0.22 1.0 1.00 1.12 11.33) = 0.925% Peak 391 (5.22, 5.22, 53.19 ppm): 1 diagonal assignment: * HA LEU 50 - HA LEU 50 (0.99) kept Peak 393 (1.84, 5.22, 53.19 ppm): 13 chemical-shift based assignments, quality = 0.93, support = 5.38, residual support = 67.6: O T HB2 LEU 50 - HA LEU 50 7.692% * 95.4286% (0.96 10.0 10.00 5.57 70.75) = 95.429% kept QG2 THR 10 - HA LEU 50 7.692% * 2.0158% (0.15 1.0 1.00 2.69 1.85) = 2.016% kept HG2 LYS+ 32 - HA LEU 50 7.692% * 1.3451% (0.89 1.0 1.00 0.30 4.39) = 1.345% kept QB LYS+ 32 - HA LEU 50 7.692% * 0.8470% (0.76 1.0 1.00 0.22 4.39) = 0.847% HB VAL 82 - HA LEU 50 7.692% * 0.0756% (0.76 1.0 1.00 0.02 0.02) = 0.076% HG3 PRO 17 - HA LEU 50 7.692% * 0.0718% (0.72 1.0 1.00 0.02 0.02) = 0.072% HB2 LEU 35 - HA LEU 50 7.692% * 0.0481% (0.48 1.0 1.00 0.02 0.46) = 0.048% HG LEU 35 - HA LEU 50 7.692% * 0.0481% (0.48 1.0 1.00 0.02 0.46) = 0.048% HB2 LYS+ 58 - HA LEU 50 7.692% * 0.0371% (0.37 1.0 1.00 0.02 0.89) = 0.037% HB3 MET 46 - HA LEU 50 7.692% * 0.0305% (0.31 1.0 1.00 0.02 0.02) = 0.031% HB3 LYS+ 58 - HA LEU 50 7.692% * 0.0196% (0.20 1.0 1.00 0.02 0.89) = 0.020% QB GLU- 60 - HA LEU 50 7.692% * 0.0173% (0.17 1.0 1.00 0.02 3.25) = 0.017% HB2 LYS+ 69 - HA LEU 50 7.692% * 0.0153% (0.15 1.0 1.00 0.02 2.38) = 0.015% Peak 394 (1.26, 5.22, 53.19 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 4.17, residual support = 51.2: O HG LEU 50 - HA LEU 50 11.111% * 47.8869% (0.98 10.0 1.00 4.92 70.75) = 47.887% kept T HG LEU 31 - HA LEU 50 11.111% * 47.3578% (0.97 1.0 10.00 3.57 36.31) = 47.358% kept QG2 THR 10 - HA LEU 50 11.111% * 4.6225% (0.71 1.0 1.00 2.69 1.85) = 4.622% kept QB ALA 116 - HA LEU 50 11.111% * 0.0313% (0.64 1.0 1.00 0.02 0.02) = 0.031% HB3 LEU 61 - HA LEU 50 11.111% * 0.0274% (0.56 1.0 1.00 0.02 2.52) = 0.027% QG LYS+ 99 - HA LEU 50 11.111% * 0.0274% (0.56 1.0 1.00 0.02 0.02) = 0.027% HG13 ILE 79 - HA LEU 50 11.111% * 0.0274% (0.56 1.0 1.00 0.02 0.24) = 0.027% HB3 LEU 31 - HA LEU 50 11.111% * 0.0120% (0.25 1.0 1.00 0.02 36.31) = 0.012% QG LYS+ 21 - HA LEU 50 11.111% * 0.0075% (0.15 1.0 1.00 0.02 0.66) = 0.007% Peak 395 (1.05, 5.22, 53.19 ppm): 4 chemical-shift based assignments, quality = 0.929, support = 5.51, residual support = 67.6: O T HB3 LEU 50 - HA LEU 50 25.000% * 95.4022% (0.96 10.0 10.00 5.68 70.75) = 95.402% kept QG2 THR 10 - HA LEU 50 25.000% * 2.5450% (0.19 1.0 1.00 2.69 1.85) = 2.545% kept QB ALA 81 - HA LEU 50 25.000% * 1.9575% (0.48 1.0 1.00 0.81 1.84) = 1.957% kept QD2 LEU 71 - HA LEU 50 25.000% * 0.0954% (0.96 1.0 1.00 0.02 0.18) = 0.095% Peak 396 (0.87, 5.22, 53.19 ppm): 10 chemical-shift based assignments, quality = 0.961, support = 4.31, residual support = 64.1: QD1 LEU 50 - HA LEU 50 10.000% * 86.9866% (0.97 4.87 70.75) = 86.987% kept QD1 LEU 7 - HA LEU 50 10.000% * 11.6635% (0.97 0.65 21.99) = 11.663% kept QD2 LEU 37 - HA LEU 50 10.000% * 0.2784% (0.76 0.02 0.02) = 0.278% QD1 LEU 68 - HA LEU 50 10.000% * 0.2503% (0.68 0.02 21.80) = 0.250% QG1 VAL 114 - HA LEU 50 10.000% * 0.2210% (0.60 0.02 0.02) = 0.221% QD1 ILE 9 - HA LEU 50 10.000% * 0.1498% (0.41 0.02 0.82) = 0.150% QG1 VAL 84 - HA LEU 50 10.000% * 0.1243% (0.34 0.02 0.02) = 0.124% QG2 ILE 9 - HA LEU 50 10.000% * 0.1124% (0.31 0.02 0.82) = 0.112% QG2 VAL 38 - HA LEU 50 10.000% * 0.1124% (0.31 0.02 0.02) = 0.112% QG2 VAL 39 - HA LEU 50 10.000% * 0.1013% (0.28 0.02 0.02) = 0.101% Peak 398 (0.79, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD2 LEU 7 - QD2 LEU 7 Peak unassigned. Peak 399 (0.79, 1.65, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.497, support = 3.5, residual support = 59.8: O QD2 LEU 7 - HB2 LEU 7 33.333% * 80.9526% (0.50 10.0 1.00 4.21 73.80) = 80.953% kept T QD2 LEU 28 - HB2 LEU 7 33.333% * 19.0141% (0.50 1.0 10.00 0.47 0.51) = 19.014% kept QD2 LEU 61 - HB2 LEU 7 33.333% * 0.0334% (0.20 1.0 1.00 0.02 0.02) = 0.033% Peak 404 (0.71, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 405 (1.45, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 406 (1.49, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 407 (2.01, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 408 (5.53, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 409 (3.82, 3.82, 58.69 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (0.97) kept Peak 410 (0.33, 3.82, 58.69 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 6.26, residual support = 124.9: T QD2 LEU 31 - HA LEU 31 100.000% *100.0000% (0.82 10.00 6.26 124.95) = 100.000% kept Peak 411 (0.65, 3.82, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 5.24, residual support = 107.0: QD1 LEU 31 - HA LEU 31 33.333% * 85.4953% (0.94 5.98 124.95) = 85.495% kept QD1 ILE 48 - HA LEU 31 33.333% * 14.0061% (0.98 0.95 0.95) = 14.006% kept QB ALA 24 - HA LEU 31 33.333% * 0.4986% (0.15 0.22 0.02) = 0.499% Peak 412 (1.27, 3.82, 58.69 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 4.94, residual support = 86.6: T HG LEU 50 - HA LEU 31 10.000% * 41.0484% (0.90 1.0 10.00 4.47 36.31) = 41.048% kept O HG LEU 31 - HA LEU 31 10.000% * 33.9831% (0.75 10.0 1.00 5.11 124.95) = 33.983% kept O T HB3 LEU 31 - HA LEU 31 10.000% * 23.3952% (0.51 10.0 10.00 5.81 124.95) = 23.395% kept QG2 THR 10 - HA LEU 31 10.000% * 1.4191% (0.72 1.0 1.00 0.87 0.02) = 1.419% kept QB ALA 116 - HA LEU 31 10.000% * 0.0410% (0.90 1.0 1.00 0.02 0.02) = 0.041% QG LYS+ 99 - HA LEU 31 10.000% * 0.0386% (0.85 1.0 1.00 0.02 0.02) = 0.039% HG13 ILE 79 - HA LEU 31 10.000% * 0.0386% (0.85 1.0 1.00 0.02 0.02) = 0.039% QG LYS+ 21 - HA LEU 31 10.000% * 0.0167% (0.37 1.0 1.00 0.02 4.23) = 0.017% HB3 LEU 61 - HA LEU 31 10.000% * 0.0124% (0.27 1.0 1.00 0.02 0.02) = 0.012% QG LYS+ 92 - HA LEU 31 10.000% * 0.0069% (0.15 1.0 1.00 0.02 0.02) = 0.007% Peak 413 (2.05, 3.82, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.805, support = 5.83, residual support = 118.9: O T HB2 LEU 31 - HA LEU 31 9.091% * 95.1284% (0.82 10.0 10.00 6.08 124.95) = 95.128% kept HG3 GLN 49 - HA LEU 31 9.091% * 4.4550% (0.63 1.0 1.00 1.21 0.26) = 4.455% kept HB2 GLN 56 - HA LEU 31 9.091% * 0.0988% (0.85 1.0 1.00 0.02 0.02) = 0.099% HB VAL 38 - HA LEU 31 9.091% * 0.0951% (0.82 1.0 1.00 0.02 0.02) = 0.095% QG MET 96 - HA LEU 31 9.091% * 0.0511% (0.44 1.0 1.00 0.02 0.02) = 0.051% HB VAL 97 - HA LEU 31 9.091% * 0.0427% (0.37 1.0 1.00 0.02 0.02) = 0.043% HB VAL 43 - HA LEU 31 9.091% * 0.0427% (0.37 1.0 1.00 0.02 0.02) = 0.043% QB MET 18 - HA LEU 31 9.091% * 0.0284% (0.24 1.0 1.00 0.02 0.02) = 0.028% HB VAL 114 - HA LEU 31 9.091% * 0.0225% (0.19 1.0 1.00 0.02 0.02) = 0.023% QB LYS+ 99 - HA LEU 31 9.091% * 0.0176% (0.15 1.0 1.00 0.02 0.02) = 0.018% HB ILE 79 - HA LEU 31 9.091% * 0.0176% (0.15 1.0 1.00 0.02 0.02) = 0.018% Peak 414 (1.29, 1.29, 40.90 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (0.32) kept Peak 415 (2.06, 2.06, 40.90 ppm): 1 diagonal assignment: * HB2 LEU 31 - HB2 LEU 31 (0.32) kept Peak 416 (0.33, 1.29, 40.90 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 6.25, residual support = 124.9: O T QD2 LEU 31 - HB3 LEU 31 100.000% *100.0000% (0.31 10.0 10.00 6.25 124.95) = 100.000% kept Peak 417 (0.65, 1.29, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.314, support = 4.53, residual support = 118.3: O QD1 LEU 31 - HB3 LEU 31 50.000% * 94.6554% (0.31 10.0 4.72 124.95) = 94.655% kept QD1 ILE 48 - HB3 LEU 31 50.000% * 5.3446% (0.32 1.0 1.11 0.95) = 5.345% kept Peak 418 (3.82, 1.29, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.312, support = 5.79, residual support = 124.5: O T HA LEU 31 - HB3 LEU 31 16.667% * 99.6691% (0.31 10.0 10.00 5.81 124.95) = 99.669% kept HA1 GLY 64 - HB3 LEU 31 16.667% * 0.1711% (0.12 1.0 1.00 0.09 0.02) = 0.171% QB SER 113 - HB3 LEU 31 16.667% * 0.0738% (0.23 1.0 1.00 0.02 0.02) = 0.074% HA2 GLY 108 - HB3 LEU 31 16.667% * 0.0456% (0.14 1.0 1.00 0.02 0.02) = 0.046% QB SER 103 - HB3 LEU 31 16.667% * 0.0226% (0.07 1.0 1.00 0.02 0.02) = 0.023% HD2 PRO 17 - HB3 LEU 31 16.667% * 0.0178% (0.06 1.0 1.00 0.02 0.02) = 0.018% Peak 419 (3.82, 2.06, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.31, support = 5.9, residual support = 121.3: O T HA LEU 31 - HB2 LEU 31 16.667% * 97.1156% (0.31 10.0 10.00 6.08 124.95) = 97.116% kept T HA1 GLY 64 - HB2 LEU 31 16.667% * 2.6937% (0.19 1.0 10.00 0.09 0.02) = 2.694% kept QB SER 113 - HB2 LEU 31 16.667% * 0.0915% (0.30 1.0 1.00 0.02 0.02) = 0.091% QB SER 103 - HB2 LEU 31 16.667% * 0.0407% (0.13 1.0 1.00 0.02 0.02) = 0.041% HD2 PRO 17 - HB2 LEU 31 16.667% * 0.0338% (0.11 1.0 1.00 0.02 0.02) = 0.034% HA2 GLY 108 - HB2 LEU 31 16.667% * 0.0247% (0.08 1.0 1.00 0.02 0.02) = 0.025% Peak 420 (1.29, 2.06, 40.90 ppm): 11 chemical-shift based assignments, quality = 0.244, support = 4.64, residual support = 100.8: O HB3 LEU 31 - HB2 LEU 31 9.091% * 63.7361% (0.32 10.0 1.00 5.24 124.95) = 63.736% kept T HG LEU 50 - HB2 LEU 31 9.091% * 19.6720% (0.10 1.0 10.00 3.72 36.31) = 19.672% kept O HG LEU 31 - HB2 LEU 31 9.091% * 11.1622% (0.06 10.0 1.00 4.64 124.95) = 11.162% kept QG2 THR 10 - HB2 LEU 31 9.091% * 2.6594% (0.25 1.0 1.00 1.07 0.02) = 2.659% kept QG LYS+ 21 - HB2 LEU 31 9.091% * 2.5054% (0.31 1.0 1.00 0.81 4.23) = 2.505% kept HG13 ILE 79 - HB2 LEU 31 9.091% * 0.0532% (0.27 1.0 1.00 0.02 0.02) = 0.053% QG LYS+ 99 - HB2 LEU 31 9.091% * 0.0532% (0.27 1.0 1.00 0.02 0.02) = 0.053% QB ALA 116 - HB2 LEU 31 9.091% * 0.0487% (0.24 1.0 1.00 0.02 0.02) = 0.049% QG LYS+ 92 - HB2 LEU 31 9.091% * 0.0463% (0.23 1.0 1.00 0.02 0.02) = 0.046% HG12 ILE 48 - HB2 LEU 31 9.091% * 0.0438% (0.22 1.0 1.00 0.02 0.95) = 0.044% HB3 LYS+ 21 - HB2 LEU 31 9.091% * 0.0197% (0.10 1.0 1.00 0.02 4.23) = 0.020% Peak 421 (0.65, 2.06, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.314, support = 4.98, residual support = 116.9: O QD1 LEU 31 - HB2 LEU 31 50.000% * 93.5287% (0.31 10.0 5.23 124.95) = 93.529% kept QD1 ILE 48 - HB2 LEU 31 50.000% * 6.4713% (0.32 1.0 1.36 0.95) = 6.471% kept Peak 422 (0.33, 2.06, 40.90 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 6.57, residual support = 124.9: O T QD2 LEU 31 - HB2 LEU 31 100.000% *100.0000% (0.31 10.0 10.00 6.57 124.95) = 100.000% kept Peak 423 (1.26, 1.26, 27.31 ppm): 1 diagonal assignment: HG LEU 50 - HG LEU 50 (0.39) kept Reference assignment not found: HG LEU 31 - HG LEU 31 Peak 424 (0.66, 1.26, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.413, support = 2.76, residual support = 33.4: QD1 LEU 31 - HG LEU 50 50.000% * 90.9679% (0.41 3.00 36.31) = 90.968% kept QD1 ILE 48 - HG LEU 50 50.000% * 9.0321% (0.41 0.30 3.60) = 9.032% kept Peak 425 (0.33, 1.26, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.4, support = 3.67, residual support = 36.3: T QD2 LEU 31 - HG LEU 50 100.000% *100.0000% (0.40 10.00 3.67 36.31) = 100.000% kept Peak 426 (2.06, 1.26, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.363, support = 3.79, residual support = 37.9: T HB2 LEU 31 - HG LEU 50 11.111% * 88.3625% (0.38 10.00 3.72 36.31) = 88.362% kept HG3 GLN 49 - HG LEU 50 11.111% * 11.3231% (0.22 1.00 4.50 51.48) = 11.323% kept HB2 GLN 56 - HG LEU 50 11.111% * 0.0905% (0.39 1.00 0.02 0.02) = 0.091% HB VAL 38 - HG LEU 50 11.111% * 0.0884% (0.38 1.00 0.02 0.02) = 0.088% HB VAL 43 - HG LEU 50 11.111% * 0.0466% (0.20 1.00 0.02 0.02) = 0.047% QG MET 96 - HG LEU 50 11.111% * 0.0327% (0.14 1.00 0.02 0.02) = 0.033% HB VAL 97 - HG LEU 50 11.111% * 0.0266% (0.12 1.00 0.02 0.02) = 0.027% QB MET 18 - HG LEU 50 11.111% * 0.0168% (0.07 1.00 0.02 0.47) = 0.017% HB VAL 114 - HG LEU 50 11.111% * 0.0130% (0.06 1.00 0.02 0.02) = 0.013% Peak 427 (3.82, 1.26, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.406, support = 4.42, residual support = 35.9: T HA LEU 31 - HG LEU 50 16.667% * 98.8844% (0.41 10.00 4.47 36.31) = 98.884% kept QB SER 113 - HG LEU 50 16.667% * 0.7976% (0.37 1.00 0.18 0.02) = 0.798% HA1 GLY 64 - HG LEU 50 16.667% * 0.2220% (0.23 1.00 0.08 0.02) = 0.222% QB SER 103 - HG LEU 50 16.667% * 0.0374% (0.16 1.00 0.02 0.02) = 0.037% HD2 PRO 17 - HG LEU 50 16.667% * 0.0308% (0.13 1.00 0.02 0.02) = 0.031% HA2 GLY 108 - HG LEU 50 16.667% * 0.0277% (0.12 1.00 0.02 0.02) = 0.028% Peak 428 (0.66, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 31 - QD1 LEU 31 Peak unassigned. Peak 429 (0.33, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 430 (1.26, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 431 (2.06, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 432 (3.82, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 433 (0.33, 0.33, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept Peak 434 (0.65, 0.33, 23.43 ppm): 3 chemical-shift based assignments, quality = 0.928, support = 5.98, residual support = 116.4: O QD1 LEU 31 - QD2 LEU 31 33.333% * 93.0754% (0.92 10.0 6.33 124.95) = 93.075% kept QD1 ILE 48 - QD2 LEU 31 33.333% * 6.9047% (0.99 1.0 1.38 0.95) = 6.905% kept QB ALA 24 - QD2 LEU 31 33.333% * 0.0200% (0.20 1.0 0.02 0.02) = 0.020% Peak 435 (1.26, 0.33, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.904, support = 4.66, residual support = 83.8: O HG LEU 31 - QD2 LEU 31 12.500% * 44.3736% (0.99 10.0 1.00 5.44 124.95) = 44.374% kept T HG LEU 50 - QD2 LEU 31 12.500% * 43.8833% (0.98 1.0 10.00 3.67 36.31) = 43.883% kept O T HB3 LEU 31 - QD2 LEU 31 12.500% * 9.9673% (0.22 10.0 10.00 6.25 124.95) = 9.967% kept QG2 THR 10 - QD2 LEU 31 12.500% * 1.6744% (0.71 1.0 1.00 1.06 0.02) = 1.674% kept QB ALA 116 - QD2 LEU 31 12.500% * 0.0272% (0.61 1.0 1.00 0.02 0.02) = 0.027% HB3 LEU 61 - QD2 LEU 31 12.500% * 0.0272% (0.61 1.0 1.00 0.02 0.02) = 0.027% QG LYS+ 99 - QD2 LEU 31 12.500% * 0.0236% (0.53 1.0 1.00 0.02 0.02) = 0.024% HG13 ILE 79 - QD2 LEU 31 12.500% * 0.0236% (0.53 1.0 1.00 0.02 0.02) = 0.024% Peak 436 (2.06, 0.33, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.933, support = 6.42, residual support = 121.9: O T HB2 LEU 31 - QD2 LEU 31 12.500% * 97.5309% (0.95 10.0 10.00 6.57 124.95) = 97.531% kept HG3 GLN 49 - QD2 LEU 31 12.500% * 2.1444% (0.49 1.0 1.00 0.85 0.26) = 2.144% kept HB2 GLN 56 - QD2 LEU 31 12.500% * 0.0995% (0.97 1.0 1.00 0.02 0.02) = 0.100% HB VAL 38 - QD2 LEU 31 12.500% * 0.0975% (0.95 1.0 1.00 0.02 0.02) = 0.098% HB VAL 43 - QD2 LEU 31 12.500% * 0.0542% (0.53 1.0 1.00 0.02 0.02) = 0.054% QG MET 96 - QD2 LEU 31 12.500% * 0.0318% (0.31 1.0 1.00 0.02 0.02) = 0.032% HB VAL 97 - QD2 LEU 31 12.500% * 0.0257% (0.25 1.0 1.00 0.02 0.02) = 0.026% QB MET 18 - QD2 LEU 31 12.500% * 0.0159% (0.15 1.0 1.00 0.02 0.02) = 0.016% Peak 437 (3.82, 0.33, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.958, support = 6.12, residual support = 122.2: T HA LEU 31 - QD2 LEU 31 16.667% * 97.7728% (0.98 10.00 6.26 124.95) = 97.773% kept HD2 PRO 17 - QD2 LEU 31 16.667% * 0.9657% (0.34 1.00 0.57 0.02) = 0.966% QB SER 103 - QD2 LEU 31 16.667% * 0.4654% (0.41 1.00 0.23 0.02) = 0.465% HA1 GLY 64 - QD2 LEU 31 16.667% * 0.4202% (0.61 1.00 0.14 0.02) = 0.420% QB SER 113 - QD2 LEU 31 16.667% * 0.3511% (0.92 1.00 0.08 0.02) = 0.351% HA2 GLY 108 - QD2 LEU 31 16.667% * 0.0249% (0.25 1.00 0.02 0.02) = 0.025% Peak 438 (4.27, 4.27, 55.46 ppm): 2 diagonal assignments: * HA LEU 35 - HA LEU 35 (0.68) kept HA LEU 71 - HA LEU 71 (0.37) kept Peak 439 (0.60, 4.27, 55.46 ppm): 6 chemical-shift based assignments, quality = 0.653, support = 5.0, residual support = 128.5: QD1 LEU 35 - HA LEU 35 16.667% * 80.3935% (0.68 6.00 159.61) = 80.393% kept QD2 LEU 68 - HA LEU 35 16.667% * 13.0422% (0.59 1.12 1.00) = 13.042% kept QD1 LEU 35 - HA LEU 71 16.667% * 3.7430% (0.60 0.32 1.60) = 3.743% kept QB ALA 24 - HA LEU 71 16.667% * 2.5330% (0.19 0.69 0.30) = 2.533% kept QD2 LEU 68 - HA LEU 71 16.667% * 0.2056% (0.52 0.02 5.21) = 0.206% QB ALA 24 - HA LEU 35 16.667% * 0.0827% (0.21 0.02 1.26) = 0.083% Peak 440 (0.73, 4.27, 55.46 ppm): 16 chemical-shift based assignments, quality = 0.521, support = 5.86, residual support = 147.4: T QD2 LEU 35 - HA LEU 35 6.250% * 92.3340% (0.55 10.00 6.30 159.61) = 92.334% kept QG1 VAL 4 - HA LEU 35 6.250% * 2.2225% (0.31 1.00 0.86 0.34) = 2.222% kept QG2 VAL 73 - HA LEU 35 6.250% * 1.3676% (0.23 1.00 0.70 0.85) = 1.368% kept QD1 LEU 57 - HA LEU 35 6.250% * 1.3367% (0.26 1.00 0.62 0.14) = 1.337% kept QG2 VAL 4 - HA LEU 35 6.250% * 1.3237% (0.26 1.00 0.61 0.34) = 1.324% kept T QD2 LEU 35 - HA LEU 71 6.250% * 0.8167% (0.48 10.00 0.02 1.60) = 0.817% QD1 ILE 79 - HA LEU 35 6.250% * 0.1914% (0.26 1.00 0.09 0.02) = 0.191% QG2 ILE 48 - HA LEU 35 6.250% * 0.0837% (0.50 1.00 0.02 0.14) = 0.084% QG2 ILE 48 - HA LEU 71 6.250% * 0.0741% (0.44 1.00 0.02 0.73) = 0.074% QG1 VAL 4 - HA LEU 71 6.250% * 0.0457% (0.27 1.00 0.02 0.02) = 0.046% QG2 VAL 4 - HA LEU 71 6.250% * 0.0383% (0.23 1.00 0.02 0.02) = 0.038% QD1 ILE 79 - HA LEU 71 6.250% * 0.0383% (0.23 1.00 0.02 0.29) = 0.038% QD1 LEU 57 - HA LEU 71 6.250% * 0.0383% (0.23 1.00 0.02 0.14) = 0.038% QG2 VAL 73 - HA LEU 71 6.250% * 0.0348% (0.21 1.00 0.02 2.56) = 0.035% QD1 LEU 61 - HA LEU 35 6.250% * 0.0288% (0.17 1.00 0.02 0.02) = 0.029% QD1 LEU 61 - HA LEU 71 6.250% * 0.0254% (0.15 1.00 0.02 1.95) = 0.025% Peak 441 (1.35, 1.35, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 35 - HB3 LEU 35 (0.58) kept Peak 442 (1.82, 1.82, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 35 - HB2 LEU 35 (1.00) kept Peak 443 (0.73, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 6.78, residual support = 157.0: O T QD2 LEU 35 - HB3 LEU 35 12.500% * 98.3373% (0.73 10.0 10.00 6.87 159.61) = 98.337% kept QG2 VAL 73 - HB3 LEU 35 12.500% * 1.4370% (0.13 1.0 1.00 1.61 0.85) = 1.437% kept QG2 ILE 48 - HB3 LEU 35 12.500% * 0.0941% (0.70 1.0 1.00 0.02 0.14) = 0.094% QD1 LEU 61 - HB3 LEU 35 12.500% * 0.0457% (0.34 1.0 1.00 0.02 0.02) = 0.046% QG1 VAL 4 - HB3 LEU 35 12.500% * 0.0254% (0.19 1.0 1.00 0.02 0.34) = 0.025% QD1 ILE 79 - HB3 LEU 35 12.500% * 0.0202% (0.15 1.0 1.00 0.02 0.02) = 0.020% QD1 LEU 57 - HB3 LEU 35 12.500% * 0.0202% (0.15 1.0 1.00 0.02 0.14) = 0.020% QG2 VAL 4 - HB3 LEU 35 12.500% * 0.0202% (0.15 1.0 1.00 0.02 0.34) = 0.020% Peak 444 (0.60, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.742, support = 5.9, residual support = 149.4: O QD1 LEU 35 - HB3 LEU 35 33.333% * 93.5821% (0.75 10.0 6.21 159.61) = 93.582% kept QD2 LEU 68 - HB3 LEU 35 33.333% * 5.3053% (0.61 1.0 1.40 1.00) = 5.305% kept QB ALA 24 - HB3 LEU 35 33.333% * 1.1126% (0.29 1.0 0.63 1.26) = 1.113% kept Peak 445 (1.82, 1.35, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.712, support = 5.23, residual support = 119.8: O T HB2 LEU 35 - HB3 LEU 35 10.000% * 35.4252% (0.76 10.0 10.00 6.58 159.61) = 35.425% kept O T HG LEU 35 - HB3 LEU 35 10.000% * 35.4252% (0.76 10.0 10.00 6.14 159.61) = 35.425% kept T HG2 LYS+ 32 - HB3 LEU 35 10.000% * 28.4294% (0.61 1.0 10.00 2.55 23.77) = 28.429% kept HB3 MET 46 - HB3 LEU 35 10.000% * 0.5625% (0.70 1.0 1.00 0.34 0.02) = 0.563% QG2 THR 10 - HB3 LEU 35 10.000% * 0.1060% (0.13 1.0 1.00 0.34 0.02) = 0.106% HB2 LEU 50 - HB3 LEU 35 10.000% * 0.0244% (0.52 1.0 1.00 0.02 0.46) = 0.024% HB3 LYS+ 58 - HB3 LEU 35 10.000% * 0.0093% (0.20 1.0 1.00 0.02 0.10) = 0.009% HB VAL 82 - HB3 LEU 35 10.000% * 0.0062% (0.13 1.0 1.00 0.02 0.02) = 0.006% QB LYS+ 32 - HB3 LEU 35 10.000% * 0.0062% (0.13 1.0 1.00 0.02 23.77) = 0.006% HG3 PRO 17 - HB3 LEU 35 10.000% * 0.0055% (0.12 1.0 1.00 0.02 5.84) = 0.005% Peak 446 (1.35, 1.82, 42.52 ppm): 11 chemical-shift based assignments, quality = 0.737, support = 5.87, residual support = 140.0: O HB3 LEU 35 - HB2 LEU 35 9.091% * 87.6965% (0.72 10.0 6.58 159.61) = 87.697% kept QG2 THR 10 - HB2 LEU 35 9.091% * 5.5059% (0.91 1.0 0.99 0.02) = 5.506% kept HB3 LEU 28 - HB2 LEU 35 9.091% * 5.2679% (0.99 1.0 0.88 0.44) = 5.268% kept HB2 LYS+ 20 - HB2 LEU 35 9.091% * 0.6090% (0.99 1.0 0.10 0.51) = 0.609% HG3 ARG+ 47 - HB2 LEU 35 9.091% * 0.5290% (0.89 1.0 0.10 0.02) = 0.529% QG LYS+ 109 - HB2 LEU 35 9.091% * 0.1083% (0.89 1.0 0.02 0.02) = 0.108% QG LYS+ 120 - HB2 LEU 35 9.091% * 0.0877% (0.72 1.0 0.02 0.02) = 0.088% HB3 LEU 7 - HB2 LEU 35 9.091% * 0.0830% (0.68 1.0 0.02 0.02) = 0.083% HG3 LYS+ 58 - HB2 LEU 35 9.091% * 0.0453% (0.37 1.0 0.02 0.10) = 0.045% HG2 LYS+ 20 - HB2 LEU 35 9.091% * 0.0373% (0.31 1.0 0.02 0.51) = 0.037% HG LEU 28 - HB2 LEU 35 9.091% * 0.0301% (0.25 1.0 0.02 0.44) = 0.030% Peak 447 (0.73, 1.82, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.959, support = 6.54, residual support = 159.2: O T QD2 LEU 35 - HB2 LEU 35 12.500% * 99.7530% (0.96 10.0 10.00 6.55 159.61) = 99.753% kept QG2 ILE 48 - HB2 LEU 35 12.500% * 0.0954% (0.92 1.0 1.00 0.02 0.14) = 0.095% QD1 LEU 61 - HB2 LEU 35 12.500% * 0.0463% (0.45 1.0 1.00 0.02 0.02) = 0.046% QG1 VAL 4 - HB2 LEU 35 12.500% * 0.0258% (0.25 1.0 1.00 0.02 0.34) = 0.026% QD1 ILE 79 - HB2 LEU 35 12.500% * 0.0205% (0.20 1.0 1.00 0.02 0.02) = 0.020% QG2 VAL 4 - HB2 LEU 35 12.500% * 0.0205% (0.20 1.0 1.00 0.02 0.34) = 0.020% QD1 LEU 57 - HB2 LEU 35 12.500% * 0.0205% (0.20 1.0 1.00 0.02 0.14) = 0.020% QG2 VAL 73 - HB2 LEU 35 12.500% * 0.0181% (0.17 1.0 1.00 0.02 0.85) = 0.018% Peak 448 (0.60, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.969, support = 5.48, residual support = 150.1: O QD1 LEU 35 - HB2 LEU 35 33.333% * 93.9883% (0.99 10.0 5.76 159.61) = 93.988% kept QD2 LEU 68 - HB2 LEU 35 33.333% * 4.4029% (0.80 1.0 1.16 1.00) = 4.403% kept QB ALA 24 - HB2 LEU 35 33.333% * 1.6089% (0.37 1.0 0.90 1.26) = 1.609% kept Peak 449 (4.27, 1.35, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.652, support = 4.57, residual support = 102.2: O T HA LEU 35 - HB3 LEU 35 12.500% * 63.6385% (0.76 10.0 10.00 6.11 159.61) = 63.638% kept T HA LEU 71 - HB3 LEU 35 12.500% * 36.1778% (0.46 1.0 10.00 1.87 1.60) = 36.178% kept HB THR 62 - HB3 LEU 35 12.500% * 0.0614% (0.73 1.0 1.00 0.02 0.02) = 0.061% HA THR 111 - HB3 LEU 35 12.500% * 0.0437% (0.52 1.0 1.00 0.02 0.02) = 0.044% HA LYS+ 109 - HB3 LEU 35 12.500% * 0.0310% (0.37 1.0 1.00 0.02 0.02) = 0.031% HA GLU- 94 - HB3 LEU 35 12.500% * 0.0159% (0.19 1.0 1.00 0.02 0.02) = 0.016% HA MET 26 - HB3 LEU 35 12.500% * 0.0159% (0.19 1.0 1.00 0.02 0.74) = 0.016% HB2 SER 27 - HB3 LEU 35 12.500% * 0.0159% (0.19 1.0 1.00 0.02 1.07) = 0.016% Peak 450 (4.27, 1.82, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.955, support = 5.42, residual support = 141.4: O T HA LEU 35 - HB2 LEU 35 12.500% * 88.4816% (1.00 10.0 10.00 6.08 159.61) = 88.482% kept T HA LEU 71 - HB2 LEU 35 12.500% * 10.0264% (0.60 1.0 10.00 0.37 1.60) = 10.026% kept HB THR 62 - HB2 LEU 35 12.500% * 1.3220% (0.96 1.0 1.00 0.31 0.02) = 1.322% kept HA THR 111 - HB2 LEU 35 12.500% * 0.0608% (0.68 1.0 1.00 0.02 0.02) = 0.061% HA LYS+ 109 - HB2 LEU 35 12.500% * 0.0431% (0.48 1.0 1.00 0.02 0.02) = 0.043% HA GLU- 94 - HB2 LEU 35 12.500% * 0.0221% (0.25 1.0 1.00 0.02 0.02) = 0.022% HA MET 26 - HB2 LEU 35 12.500% * 0.0221% (0.25 1.0 1.00 0.02 0.74) = 0.022% HB2 SER 27 - HB2 LEU 35 12.500% * 0.0221% (0.25 1.0 1.00 0.02 1.07) = 0.022% Peak 454 (1.82, 1.82, 26.34 ppm): 2 diagonal assignments: * HG LEU 35 - HG LEU 35 (0.82) kept HG2 LYS+ 32 - HG2 LYS+ 32 (0.10) kept Peak 455 (0.73, 1.82, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.597, support = 5.29, residual support = 137.3: O T QD2 LEU 35 - HG LEU 35 6.250% * 84.0092% (0.69 10.0 10.00 5.96 159.61) = 84.009% kept T QD2 LEU 35 - HG2 LYS+ 32 6.250% * 13.5841% (0.11 1.0 10.00 2.02 23.77) = 13.584% kept QG1 VAL 4 - HG LEU 35 6.250% * 1.3924% (0.34 1.0 1.00 0.67 0.34) = 1.392% kept QG2 ILE 48 - HG LEU 35 6.250% * 0.8070% (0.63 1.0 1.00 0.21 0.14) = 0.807% QD1 LEU 57 - HG LEU 35 6.250% * 0.0343% (0.28 1.0 1.00 0.02 0.14) = 0.034% QD1 ILE 79 - HG LEU 35 6.250% * 0.0343% (0.28 1.0 1.00 0.02 0.02) = 0.034% QG2 VAL 4 - HG LEU 35 6.250% * 0.0343% (0.28 1.0 1.00 0.02 0.34) = 0.034% QG2 VAL 73 - HG LEU 35 6.250% * 0.0310% (0.25 1.0 1.00 0.02 0.85) = 0.031% QD1 LEU 61 - HG LEU 35 6.250% * 0.0280% (0.23 1.0 1.00 0.02 0.02) = 0.028% QG2 ILE 48 - HG2 LYS+ 32 6.250% * 0.0124% (0.10 1.0 1.00 0.02 0.81) = 0.012% QG1 VAL 4 - HG2 LYS+ 32 6.250% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.007% QD1 ILE 79 - HG2 LYS+ 32 6.250% * 0.0055% (0.05 1.0 1.00 0.02 0.02) = 0.006% QG2 VAL 4 - HG2 LYS+ 32 6.250% * 0.0055% (0.05 1.0 1.00 0.02 0.02) = 0.006% QD1 LEU 57 - HG2 LYS+ 32 6.250% * 0.0055% (0.05 1.0 1.00 0.02 0.02) = 0.006% QG2 VAL 73 - HG2 LYS+ 32 6.250% * 0.0050% (0.04 1.0 1.00 0.02 0.02) = 0.005% QD1 LEU 61 - HG2 LYS+ 32 6.250% * 0.0045% (0.04 1.0 1.00 0.02 0.02) = 0.005% Peak 456 (0.60, 1.82, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.819, support = 4.91, residual support = 154.4: O QD1 LEU 35 - HG LEU 35 16.667% * 96.7374% (0.82 10.0 5.05 159.61) = 96.737% kept QD2 LEU 68 - HG LEU 35 16.667% * 3.1987% (0.71 1.0 0.76 1.00) = 3.199% kept QB ALA 24 - HG LEU 35 16.667% * 0.0299% (0.25 1.0 0.02 1.26) = 0.030% QD1 LEU 35 - HG2 LYS+ 32 16.667% * 0.0156% (0.13 1.0 0.02 23.77) = 0.016% QD2 LEU 68 - HG2 LYS+ 32 16.667% * 0.0136% (0.12 1.0 0.02 0.02) = 0.014% QB ALA 24 - HG2 LYS+ 32 16.667% * 0.0048% (0.04 1.0 0.02 0.02) = 0.005% Peak 457 (1.34, 1.82, 26.34 ppm): 20 chemical-shift based assignments, quality = 0.765, support = 5.43, residual support = 138.9: O HB3 LEU 35 - HG LEU 35 5.000% * 87.0215% (0.78 10.0 6.14 159.61) = 87.022% kept HB3 LEU 28 - HG LEU 35 5.000% * 3.9594% (0.78 1.0 0.91 0.44) = 3.959% kept QG2 THR 10 - HG LEU 35 5.000% * 3.4909% (0.74 1.0 0.84 0.02) = 3.491% kept HB2 LYS+ 20 - HG LEU 35 5.000% * 2.9600% (0.78 1.0 0.68 0.51) = 2.960% kept HG3 ARG+ 47 - HG LEU 35 5.000% * 1.5009% (0.53 1.0 0.50 0.02) = 1.501% kept QG2 THR 10 - HG2 LYS+ 32 5.000% * 0.6717% (0.12 1.0 1.00 0.76) = 0.672% QG LYS+ 120 - HG LEU 35 5.000% * 0.0870% (0.78 1.0 0.02 0.02) = 0.087% QG LYS+ 109 - HG LEU 35 5.000% * 0.0595% (0.53 1.0 0.02 0.02) = 0.060% HG3 LYS+ 58 - HG LEU 35 5.000% * 0.0595% (0.53 1.0 0.02 0.10) = 0.060% HG2 LYS+ 20 - HG LEU 35 5.000% * 0.0521% (0.47 1.0 0.02 0.51) = 0.052% HB3 LEU 7 - HG LEU 35 5.000% * 0.0378% (0.34 1.0 0.02 0.02) = 0.038% HB2 LYS+ 20 - HG2 LYS+ 32 5.000% * 0.0141% (0.13 1.0 0.02 7.51) = 0.014% HB3 LEU 28 - HG2 LYS+ 32 5.000% * 0.0141% (0.13 1.0 0.02 3.68) = 0.014% QG LYS+ 120 - HG2 LYS+ 32 5.000% * 0.0141% (0.13 1.0 0.02 0.02) = 0.014% HB3 LEU 35 - HG2 LYS+ 32 5.000% * 0.0141% (0.13 1.0 0.02 23.77) = 0.014% QG LYS+ 109 - HG2 LYS+ 32 5.000% * 0.0096% (0.09 1.0 0.02 0.02) = 0.010% HG3 LYS+ 58 - HG2 LYS+ 32 5.000% * 0.0096% (0.09 1.0 0.02 0.70) = 0.010% HG3 ARG+ 47 - HG2 LYS+ 32 5.000% * 0.0096% (0.09 1.0 0.02 0.02) = 0.010% HG2 LYS+ 20 - HG2 LYS+ 32 5.000% * 0.0084% (0.08 1.0 0.02 7.51) = 0.008% HB3 LEU 7 - HG2 LYS+ 32 5.000% * 0.0061% (0.05 1.0 0.02 0.02) = 0.006% Peak 458 (4.27, 1.82, 26.34 ppm): 16 chemical-shift based assignments, quality = 0.765, support = 4.75, residual support = 135.9: O T HA LEU 35 - HG LEU 35 6.250% * 85.0136% (0.79 10.0 10.00 5.52 159.61) = 85.014% kept T HA LEU 71 - HG LEU 35 6.250% * 12.1360% (0.63 1.0 10.00 0.36 1.60) = 12.136% kept HB THR 62 - HG LEU 35 6.250% * 1.4838% (0.71 1.0 1.00 0.39 0.02) = 1.484% kept HA MET 26 - HG LEU 35 6.250% * 1.1813% (0.31 1.0 1.00 0.71 0.74) = 1.181% kept HA THR 111 - HG LEU 35 6.250% * 0.0463% (0.43 1.0 1.00 0.02 0.02) = 0.046% HA GLU- 94 - HG LEU 35 6.250% * 0.0331% (0.31 1.0 1.00 0.02 0.02) = 0.033% HA LYS+ 109 - HG LEU 35 6.250% * 0.0300% (0.28 1.0 1.00 0.02 0.02) = 0.030% HA LEU 35 - HG2 LYS+ 32 6.250% * 0.0137% (0.13 1.0 1.00 0.02 23.77) = 0.014% HB2 SER 27 - HG LEU 35 6.250% * 0.0136% (0.13 1.0 1.00 0.02 1.07) = 0.014% HB THR 62 - HG2 LYS+ 32 6.250% * 0.0124% (0.12 1.0 1.00 0.02 0.02) = 0.012% HA LEU 71 - HG2 LYS+ 32 6.250% * 0.0109% (0.10 1.0 1.00 0.02 0.77) = 0.011% HA THR 111 - HG2 LYS+ 32 6.250% * 0.0075% (0.07 1.0 1.00 0.02 0.02) = 0.007% HA MET 26 - HG2 LYS+ 32 6.250% * 0.0053% (0.05 1.0 1.00 0.02 2.18) = 0.005% HA GLU- 94 - HG2 LYS+ 32 6.250% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005% HA LYS+ 109 - HG2 LYS+ 32 6.250% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB2 SER 27 - HG2 LYS+ 32 6.250% * 0.0022% (0.02 1.0 1.00 0.02 0.50) = 0.002% Peak 459 (0.60, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 35 - QD1 LEU 35 Peak unassigned. Peak 460 (0.73, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 461 (1.82, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 462 (1.34, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 463 (4.27, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 464 (0.74, 0.74, 22.78 ppm): 1 diagonal assignment: * QD2 LEU 35 - QD2 LEU 35 (1.00) kept Peak 465 (0.60, 0.74, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.982, support = 5.83, residual support = 152.2: O QD1 LEU 35 - QD2 LEU 35 33.333% * 95.3134% (0.99 10.0 6.05 159.61) = 95.313% kept QD2 LEU 68 - QD2 LEU 35 33.333% * 4.6505% (0.80 1.0 1.21 1.00) = 4.651% kept QB ALA 24 - QD2 LEU 35 33.333% * 0.0361% (0.38 1.0 0.02 1.26) = 0.036% Peak 466 (1.35, 0.74, 22.78 ppm): 11 chemical-shift based assignments, quality = 0.772, support = 6.3, residual support = 144.5: O HB3 LEU 35 - QD2 LEU 35 9.091% * 90.5528% (0.76 10.0 6.87 159.61) = 90.553% kept QG2 THR 10 - QD2 LEU 35 9.091% * 6.2949% (0.92 1.0 1.16 0.02) = 6.295% kept HG3 ARG+ 47 - QD2 LEU 35 9.091% * 2.5303% (0.87 1.0 0.49 0.02) = 2.530% kept HB3 LEU 28 - QD2 LEU 35 9.091% * 0.1182% (1.00 1.0 0.02 0.44) = 0.118% HB2 LYS+ 20 - QD2 LEU 35 9.091% * 0.1182% (1.00 1.0 0.02 0.51) = 0.118% QG LYS+ 109 - QD2 LEU 35 9.091% * 0.1028% (0.87 1.0 0.02 0.02) = 0.103% QG LYS+ 120 - QD2 LEU 35 9.091% * 0.0906% (0.76 1.0 0.02 0.02) = 0.091% HB3 LEU 7 - QD2 LEU 35 9.091% * 0.0767% (0.65 1.0 0.02 0.02) = 0.077% HG3 LYS+ 58 - QD2 LEU 35 9.091% * 0.0487% (0.41 1.0 0.02 0.10) = 0.049% HG2 LYS+ 20 - QD2 LEU 35 9.091% * 0.0404% (0.34 1.0 0.02 0.51) = 0.040% HG LEU 28 - QD2 LEU 35 9.091% * 0.0264% (0.22 1.0 0.02 0.44) = 0.026% Peak 467 (1.82, 0.74, 22.78 ppm): 7 chemical-shift based assignments, quality = 0.887, support = 5.14, residual support = 124.4: O T HB2 LEU 35 - QD2 LEU 35 14.286% * 37.1401% (0.98 10.0 10.00 6.55 159.61) = 37.140% kept O T HG LEU 35 - QD2 LEU 35 14.286% * 37.1401% (0.98 10.0 10.00 5.96 159.61) = 37.140% kept T HG2 LYS+ 32 - QD2 LEU 35 14.286% * 24.5115% (0.65 1.0 10.00 2.02 23.77) = 24.512% kept HB2 LEU 50 - QD2 LEU 35 14.286% * 0.7574% (0.53 1.0 1.00 0.76 0.46) = 0.757% QG2 THR 10 - QD2 LEU 35 14.286% * 0.4027% (0.18 1.0 1.00 1.16 0.02) = 0.403% HB3 MET 46 - QD2 LEU 35 14.286% * 0.0376% (0.99 1.0 1.00 0.02 0.02) = 0.038% HB3 LYS+ 58 - QD2 LEU 35 14.286% * 0.0106% (0.28 1.0 1.00 0.02 0.10) = 0.011% Peak 468 (4.26, 0.74, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.886, support = 6.22, residual support = 157.6: T HA LEU 35 - QD2 LEU 35 12.500% * 98.7589% (0.90 10.00 6.30 159.61) = 98.759% kept T HA LEU 71 - QD2 LEU 35 12.500% * 0.9552% (0.87 10.00 0.02 1.60) = 0.955% HB THR 62 - QD2 LEU 35 12.500% * 0.0842% (0.76 1.00 0.02 0.02) = 0.084% HA GLU- 94 - QD2 LEU 35 12.500% * 0.0536% (0.49 1.00 0.02 0.02) = 0.054% HA MET 26 - QD2 LEU 35 12.500% * 0.0536% (0.49 1.00 0.02 0.74) = 0.054% HA THR 111 - QD2 LEU 35 12.500% * 0.0453% (0.41 1.00 0.02 0.02) = 0.045% HA LYS+ 109 - QD2 LEU 35 12.500% * 0.0275% (0.25 1.00 0.02 0.02) = 0.027% HA GLU- 101 - QD2 LEU 35 12.500% * 0.0218% (0.20 1.00 0.02 0.02) = 0.022% Peak 469 (4.17, 4.17, 57.08 ppm): 2 diagonal assignments: HA GLU- 89 - HA GLU- 89 (0.93) kept * HA LEU 37 - HA LEU 37 (0.81) kept Peak 471 (0.86, 4.17, 57.08 ppm): 24 chemical-shift based assignments, quality = 0.844, support = 4.01, residual support = 111.7: T QD2 LEU 37 - HA LEU 37 4.167% * 69.3788% (0.83 10.00 5.48 159.80) = 69.379% kept T QD2 LEU 37 - HA GLU- 89 4.167% * 26.0717% (0.96 10.00 0.65 1.65) = 26.072% kept QG2 VAL 39 - HA LEU 37 4.167% * 2.8436% (0.54 1.00 1.26 12.42) = 2.844% kept QD1 LEU 50 - HA GLU- 89 4.167% * 0.8169% (0.87 1.00 0.23 0.02) = 0.817% QD1 LEU 68 - HA GLU- 89 4.167% * 0.0788% (0.95 1.00 0.02 1.18) = 0.079% QD1 LEU 68 - HA LEU 37 4.167% * 0.0682% (0.82 1.00 0.02 0.02) = 0.068% QD1 ILE 9 - HA GLU- 89 4.167% * 0.0644% (0.77 1.00 0.02 0.02) = 0.064% QD1 LEU 50 - HA LEU 37 4.167% * 0.0624% (0.75 1.00 0.02 0.02) = 0.062% QG1 VAL 84 - HA GLU- 89 4.167% * 0.0584% (0.70 1.00 0.02 0.02) = 0.058% QD1 ILE 9 - HA LEU 37 4.167% * 0.0557% (0.67 1.00 0.02 0.02) = 0.056% QD1 LEU 7 - HA GLU- 89 4.167% * 0.0552% (0.66 1.00 0.02 0.02) = 0.055% QG2 ILE 9 - HA GLU- 89 4.167% * 0.0552% (0.66 1.00 0.02 0.02) = 0.055% QG2 VAL 39 - HA GLU- 89 4.167% * 0.0520% (0.62 1.00 0.02 0.02) = 0.052% QG1 VAL 84 - HA LEU 37 4.167% * 0.0505% (0.61 1.00 0.02 0.02) = 0.050% QD1 LEU 7 - HA LEU 37 4.167% * 0.0478% (0.57 1.00 0.02 0.02) = 0.048% QG2 ILE 9 - HA LEU 37 4.167% * 0.0478% (0.57 1.00 0.02 0.02) = 0.048% QG2 VAL 84 - HA GLU- 89 4.167% * 0.0331% (0.40 1.00 0.02 0.02) = 0.033% QG2 ILE 79 - HA GLU- 89 4.167% * 0.0302% (0.36 1.00 0.02 0.02) = 0.030% QG2 VAL 84 - HA LEU 37 4.167% * 0.0286% (0.34 1.00 0.02 0.02) = 0.029% QG2 ILE 79 - HA LEU 37 4.167% * 0.0261% (0.31 1.00 0.02 0.02) = 0.026% QG1 VAL 114 - HA GLU- 89 4.167% * 0.0201% (0.24 1.00 0.02 0.02) = 0.020% HG LEU 71 - HA GLU- 89 4.167% * 0.0201% (0.24 1.00 0.02 0.02) = 0.020% QG1 VAL 114 - HA LEU 37 4.167% * 0.0173% (0.21 1.00 0.02 0.02) = 0.017% HG LEU 71 - HA LEU 37 4.167% * 0.0173% (0.21 1.00 0.02 0.02) = 0.017% Peak 473 (0.93, 4.17, 57.08 ppm): 12 chemical-shift based assignments, quality = 0.839, support = 4.64, residual support = 109.9: T QD1 LEU 37 - HA LEU 37 8.333% * 68.1414% (0.83 10.00 6.40 159.80) = 68.141% kept T QD1 LEU 37 - HA GLU- 89 8.333% * 25.7374% (0.96 10.00 0.65 1.65) = 25.737% kept QG1 VAL 39 - HA LEU 37 8.333% * 4.6716% (0.51 1.00 2.24 12.42) = 4.672% kept QG1 VAL 73 - HA LEU 37 8.333% * 1.1358% (0.51 1.00 0.54 0.02) = 1.136% kept QG1 VAL 73 - HA GLU- 89 8.333% * 0.0482% (0.59 1.00 0.02 0.02) = 0.048% QG1 VAL 39 - HA GLU- 89 8.333% * 0.0482% (0.59 1.00 0.02 0.02) = 0.048% QG1 VAL 97 - HA GLU- 89 8.333% * 0.0482% (0.59 1.00 0.02 0.02) = 0.048% QG1 VAL 97 - HA LEU 37 8.333% * 0.0417% (0.51 1.00 0.02 0.02) = 0.042% HG3 ARG+ 74 - HA GLU- 89 8.333% * 0.0356% (0.43 1.00 0.02 0.02) = 0.036% HG LEU 57 - HA GLU- 89 8.333% * 0.0327% (0.40 1.00 0.02 0.02) = 0.033% HG3 ARG+ 74 - HA LEU 37 8.333% * 0.0308% (0.37 1.00 0.02 0.02) = 0.031% HG LEU 57 - HA LEU 37 8.333% * 0.0283% (0.34 1.00 0.02 0.02) = 0.028% Peak 475 (1.74, 1.74, 41.87 ppm): 1 diagonal assignment: * HB2 LEU 37 - HB2 LEU 37 (0.81) kept Peak 482 (1.60, 1.60, 41.87 ppm): 2 diagonal assignments: * HB3 LEU 37 - HB3 LEU 37 (0.81) kept HB2 LEU 57 - HB2 LEU 57 (0.08) kept Peak 483 (1.60, 1.74, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.784, support = 6.25, residual support = 151.6: O T HB3 LEU 37 - HB2 LEU 37 8.333% * 94.8595% (0.80 10.0 10.00 6.54 159.80) = 94.860% kept QG2 THR 10 - HB2 LEU 37 8.333% * 3.9315% (0.58 1.0 1.00 1.15 0.26) = 3.932% kept HB3 LYS+ 58 - HB2 LEU 37 8.333% * 0.5185% (0.72 1.0 1.00 0.12 0.02) = 0.518% T HB2 LEU 57 - HB2 LEU 37 8.333% * 0.3592% (0.30 1.0 10.00 0.02 0.02) = 0.359% QD LYS+ 66 - HB2 LEU 37 8.333% * 0.0799% (0.68 1.0 1.00 0.02 0.02) = 0.080% HB3 GLN 49 - HB2 LEU 37 8.333% * 0.0766% (0.65 1.0 1.00 0.02 0.02) = 0.077% HB VAL 73 - HB2 LEU 37 8.333% * 0.0466% (0.39 1.0 1.00 0.02 0.02) = 0.047% QB ARG+ 115 - HB2 LEU 37 8.333% * 0.0295% (0.25 1.0 1.00 0.02 0.02) = 0.030% HD3 LYS+ 34 - HB2 LEU 37 8.333% * 0.0295% (0.25 1.0 1.00 0.02 0.02) = 0.030% HG2 ARG+ 47 - HB2 LEU 37 8.333% * 0.0239% (0.20 1.0 1.00 0.02 0.02) = 0.024% HG2 LYS+ 34 - HB2 LEU 37 8.333% * 0.0239% (0.20 1.0 1.00 0.02 0.02) = 0.024% QD LYS+ 58 - HB2 LEU 37 8.333% * 0.0213% (0.18 1.0 1.00 0.02 0.02) = 0.021% Peak 484 (1.74, 1.60, 41.87 ppm): 24 chemical-shift based assignments, quality = 0.659, support = 6.04, residual support = 149.8: O T HB2 LEU 37 - HB3 LEU 37 4.167% * 74.7437% (0.80 10.0 10.00 6.54 159.80) = 74.744% kept O T HG LEU 37 - HB3 LEU 37 4.167% * 16.7891% (0.18 10.0 10.00 5.97 159.80) = 16.789% kept HB3 LYS+ 58 - HB2 LEU 57 4.167% * 2.7502% (0.12 1.0 1.00 4.73 127.09) = 2.750% kept HB3 LEU 71 - HB3 LEU 37 4.167% * 1.8822% (0.78 1.0 1.00 0.52 0.02) = 1.882% kept QB ARG+ 78 - HB3 LEU 37 4.167% * 1.6000% (0.65 1.0 1.00 0.53 0.02) = 1.600% kept QD1 LEU 71 - HB3 LEU 37 4.167% * 0.7034% (0.59 1.0 1.00 0.26 0.02) = 0.703% QG2 THR 10 - HB2 LEU 57 4.167% * 0.4656% (0.06 1.0 1.00 1.65 3.90) = 0.466% HD2 LYS+ 34 - HB3 LEU 37 4.167% * 0.3901% (0.79 1.0 1.00 0.11 0.02) = 0.390% QB LYS+ 109 - HB3 LEU 37 4.167% * 0.2676% (0.62 1.0 1.00 0.09 0.02) = 0.268% T HB2 LEU 37 - HB2 LEU 57 4.167% * 0.1675% (0.18 1.0 10.00 0.02 0.02) = 0.168% HB3 LYS+ 58 - HB3 LEU 37 4.167% * 0.0519% (0.56 1.0 1.00 0.02 0.02) = 0.052% T HG LEU 37 - HB2 LEU 57 4.167% * 0.0376% (0.04 1.0 10.00 0.02 0.02) = 0.038% QG2 THR 10 - HB3 LEU 37 4.167% * 0.0252% (0.27 1.0 1.00 0.02 0.26) = 0.025% HD2 LYS+ 33 - HB3 LEU 37 4.167% * 0.0210% (0.23 1.0 1.00 0.02 0.02) = 0.021% HD2 LYS+ 34 - HB2 LEU 57 4.167% * 0.0166% (0.18 1.0 1.00 0.02 0.18) = 0.017% HB3 LEU 71 - HB2 LEU 57 4.167% * 0.0163% (0.18 1.0 1.00 0.02 0.14) = 0.016% QB ARG+ 78 - HB2 LEU 57 4.167% * 0.0135% (0.15 1.0 1.00 0.02 0.02) = 0.014% QB LYS+ 109 - HB2 LEU 57 4.167% * 0.0129% (0.14 1.0 1.00 0.02 0.02) = 0.013% QD1 LEU 71 - HB2 LEU 57 4.167% * 0.0123% (0.13 1.0 1.00 0.02 0.14) = 0.012% QB LYS+ 120 - HB3 LEU 37 4.167% * 0.0116% (0.12 1.0 1.00 0.02 0.02) = 0.012% QB LYS+ 119 - HB3 LEU 37 4.167% * 0.0116% (0.12 1.0 1.00 0.02 0.02) = 0.012% HD2 LYS+ 33 - HB2 LEU 57 4.167% * 0.0047% (0.05 1.0 1.00 0.02 0.02) = 0.005% QB LYS+ 120 - HB2 LEU 57 4.167% * 0.0026% (0.03 1.0 1.00 0.02 0.02) = 0.003% QB LYS+ 119 - HB2 LEU 57 4.167% * 0.0026% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 485 (0.93, 1.74, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.784, support = 6.08, residual support = 145.3: O T QD1 LEU 37 - HB2 LEU 37 16.667% * 90.3189% (0.81 10.0 10.00 6.49 159.80) = 90.319% kept QG1 VAL 39 - HB2 LEU 37 16.667% * 8.0839% (0.56 1.0 1.00 2.61 12.42) = 8.084% kept QG1 VAL 73 - HB2 LEU 37 16.667% * 1.4704% (0.56 1.0 1.00 0.47 0.02) = 1.470% kept QG1 VAL 97 - HB2 LEU 37 16.667% * 0.0620% (0.56 1.0 1.00 0.02 0.02) = 0.062% HG3 ARG+ 74 - HB2 LEU 37 16.667% * 0.0339% (0.30 1.0 1.00 0.02 0.02) = 0.034% HG LEU 57 - HB2 LEU 37 16.667% * 0.0308% (0.28 1.0 1.00 0.02 0.02) = 0.031% Peak 486 (0.86, 1.74, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.783, support = 5.06, residual support = 149.6: O T QD2 LEU 37 - HB2 LEU 37 8.333% * 93.2668% (0.80 10.0 10.00 5.35 159.80) = 93.267% kept QG2 VAL 39 - HB2 LEU 37 8.333% * 4.2502% (0.49 1.0 1.00 1.49 12.42) = 4.250% kept QD1 LEU 50 - HB2 LEU 37 8.333% * 1.8233% (0.75 1.0 1.00 0.42 0.02) = 1.823% kept T HG LEU 71 - HB2 LEU 37 8.333% * 0.2095% (0.18 1.0 10.00 0.02 0.02) = 0.209% QD1 LEU 68 - HB2 LEU 37 8.333% * 0.0908% (0.78 1.0 1.00 0.02 0.02) = 0.091% QD1 ILE 9 - HB2 LEU 37 8.333% * 0.0719% (0.62 1.0 1.00 0.02 0.02) = 0.072% QD1 LEU 7 - HB2 LEU 37 8.333% * 0.0683% (0.59 1.0 1.00 0.02 0.02) = 0.068% QG1 VAL 84 - HB2 LEU 37 8.333% * 0.0646% (0.56 1.0 1.00 0.02 0.02) = 0.065% QG2 ILE 9 - HB2 LEU 37 8.333% * 0.0609% (0.52 1.0 1.00 0.02 0.02) = 0.061% QG2 VAL 84 - HB2 LEU 37 8.333% * 0.0353% (0.30 1.0 1.00 0.02 0.02) = 0.035% QG2 ILE 79 - HB2 LEU 37 8.333% * 0.0321% (0.28 1.0 1.00 0.02 0.02) = 0.032% QG1 VAL 114 - HB2 LEU 37 8.333% * 0.0262% (0.23 1.0 1.00 0.02 0.02) = 0.026% Peak 487 (0.93, 1.60, 41.87 ppm): 12 chemical-shift based assignments, quality = 0.712, support = 5.63, residual support = 147.1: O T QD1 LEU 37 - HB3 LEU 37 8.333% * 83.3946% (0.81 10.0 10.00 6.06 159.80) = 83.395% kept O T HG LEU 57 - HB2 LEU 57 8.333% * 6.3760% (0.06 10.0 10.00 7.27 205.08) = 6.376% kept T HG3 ARG+ 74 - HB2 LEU 57 8.333% * 4.4547% (0.07 1.0 10.00 1.27 4.98) = 4.455% kept QG1 VAL 39 - HB3 LEU 37 8.333% * 4.0275% (0.56 1.0 1.00 1.41 12.42) = 4.027% kept QG1 VAL 73 - HB3 LEU 37 8.333% * 1.4048% (0.56 1.0 1.00 0.49 0.02) = 1.405% kept T QD1 LEU 37 - HB2 LEU 57 8.333% * 0.1869% (0.18 1.0 10.00 0.02 0.02) = 0.187% QG1 VAL 97 - HB3 LEU 37 8.333% * 0.0573% (0.56 1.0 1.00 0.02 0.02) = 0.057% HG3 ARG+ 74 - HB3 LEU 37 8.333% * 0.0313% (0.30 1.0 1.00 0.02 0.02) = 0.031% HG LEU 57 - HB3 LEU 37 8.333% * 0.0284% (0.28 1.0 1.00 0.02 0.02) = 0.028% QG1 VAL 97 - HB2 LEU 57 8.333% * 0.0128% (0.12 1.0 1.00 0.02 0.02) = 0.013% QG1 VAL 73 - HB2 LEU 57 8.333% * 0.0128% (0.12 1.0 1.00 0.02 0.46) = 0.013% QG1 VAL 39 - HB2 LEU 57 8.333% * 0.0128% (0.12 1.0 1.00 0.02 0.02) = 0.013% Peak 488 (0.86, 1.60, 41.87 ppm): 24 chemical-shift based assignments, quality = 0.797, support = 4.73, residual support = 155.0: O QD2 LEU 37 - HB3 LEU 37 4.167% * 97.0236% (0.80 10.0 4.87 159.80) = 97.024% kept QD1 LEU 68 - HB3 LEU 37 4.167% * 1.2636% (0.78 1.0 0.27 0.02) = 1.264% kept QD1 LEU 50 - HB3 LEU 37 4.167% * 1.0927% (0.75 1.0 0.24 0.02) = 1.093% kept QD1 ILE 9 - HB3 LEU 37 4.167% * 0.0748% (0.62 1.0 0.02 0.02) = 0.075% QD1 LEU 7 - HB3 LEU 37 4.167% * 0.0711% (0.59 1.0 0.02 0.02) = 0.071% QG1 VAL 84 - HB3 LEU 37 4.167% * 0.0672% (0.56 1.0 0.02 0.02) = 0.067% QG2 ILE 9 - HB3 LEU 37 4.167% * 0.0633% (0.52 1.0 0.02 0.02) = 0.063% QG2 VAL 39 - HB3 LEU 37 4.167% * 0.0594% (0.49 1.0 0.02 12.42) = 0.059% QG2 VAL 84 - HB3 LEU 37 4.167% * 0.0367% (0.30 1.0 0.02 0.02) = 0.037% QG2 ILE 79 - HB3 LEU 37 4.167% * 0.0334% (0.28 1.0 0.02 0.02) = 0.033% QG1 VAL 114 - HB3 LEU 37 4.167% * 0.0272% (0.23 1.0 0.02 0.02) = 0.027% HG LEU 71 - HB3 LEU 37 4.167% * 0.0218% (0.18 1.0 0.02 0.02) = 0.022% QD2 LEU 37 - HB2 LEU 57 4.167% * 0.0217% (0.18 1.0 0.02 0.02) = 0.022% QD1 LEU 68 - HB2 LEU 57 4.167% * 0.0212% (0.18 1.0 0.02 0.02) = 0.021% QD1 LEU 50 - HB2 LEU 57 4.167% * 0.0203% (0.17 1.0 0.02 7.25) = 0.020% QD1 ILE 9 - HB2 LEU 57 4.167% * 0.0168% (0.14 1.0 0.02 0.02) = 0.017% QD1 LEU 7 - HB2 LEU 57 4.167% * 0.0159% (0.13 1.0 0.02 0.02) = 0.016% QG1 VAL 84 - HB2 LEU 57 4.167% * 0.0151% (0.12 1.0 0.02 0.02) = 0.015% QG2 ILE 9 - HB2 LEU 57 4.167% * 0.0142% (0.12 1.0 0.02 0.02) = 0.014% QG2 VAL 39 - HB2 LEU 57 4.167% * 0.0133% (0.11 1.0 0.02 0.02) = 0.013% QG2 VAL 84 - HB2 LEU 57 4.167% * 0.0082% (0.07 1.0 0.02 0.02) = 0.008% QG2 ILE 79 - HB2 LEU 57 4.167% * 0.0075% (0.06 1.0 0.02 0.02) = 0.007% QG1 VAL 114 - HB2 LEU 57 4.167% * 0.0061% (0.05 1.0 0.02 0.02) = 0.006% HG LEU 71 - HB2 LEU 57 4.167% * 0.0049% (0.04 1.0 0.02 0.14) = 0.005% Peak 489 (4.16, 1.60, 41.87 ppm): 18 chemical-shift based assignments, quality = 0.671, support = 4.32, residual support = 99.4: O T HA LEU 37 - HB3 LEU 37 5.556% * 61.8333% (0.68 10.0 10.00 6.25 159.80) = 61.833% kept T HA GLU- 89 - HB3 LEU 37 5.556% * 37.4675% (0.68 1.0 10.00 1.21 1.65) = 37.468% kept T HA LEU 37 - HB2 LEU 57 5.556% * 0.1386% (0.15 1.0 10.00 0.02 0.02) = 0.139% T HA GLU- 89 - HB2 LEU 57 5.556% * 0.1386% (0.15 1.0 10.00 0.02 0.02) = 0.139% HA VAL 84 - HB3 LEU 37 5.556% * 0.0734% (0.80 1.0 1.00 0.02 0.02) = 0.073% HA GLU- 98 - HB3 LEU 37 5.556% * 0.0714% (0.78 1.0 1.00 0.02 0.02) = 0.071% HA LYS+ 118 - HB3 LEU 37 5.556% * 0.0683% (0.75 1.0 1.00 0.02 0.02) = 0.068% HB THR 14 - HB3 LEU 37 5.556% * 0.0664% (0.73 1.0 1.00 0.02 0.14) = 0.066% HA ARG+ 115 - HB3 LEU 37 5.556% * 0.0332% (0.36 1.0 1.00 0.02 0.02) = 0.033% HA1 GLY 72 - HB3 LEU 37 5.556% * 0.0206% (0.23 1.0 1.00 0.02 0.02) = 0.021% HA VAL 84 - HB2 LEU 57 5.556% * 0.0164% (0.18 1.0 1.00 0.02 0.02) = 0.016% HA GLU- 98 - HB2 LEU 57 5.556% * 0.0160% (0.18 1.0 1.00 0.02 0.02) = 0.016% HA LYS+ 118 - HB2 LEU 57 5.556% * 0.0153% (0.17 1.0 1.00 0.02 0.02) = 0.015% HB THR 14 - HB2 LEU 57 5.556% * 0.0149% (0.16 1.0 1.00 0.02 0.02) = 0.015% HA THR 85 - HB3 LEU 37 5.556% * 0.0114% (0.12 1.0 1.00 0.02 0.02) = 0.011% HA ARG+ 115 - HB2 LEU 57 5.556% * 0.0074% (0.08 1.0 1.00 0.02 0.02) = 0.007% HA1 GLY 72 - HB2 LEU 57 5.556% * 0.0046% (0.05 1.0 1.00 0.02 0.02) = 0.005% HA THR 85 - HB2 LEU 57 5.556% * 0.0026% (0.03 1.0 1.00 0.02 0.02) = 0.003% Peak 490 (4.16, 1.74, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.674, support = 4.71, residual support = 101.7: O T HA LEU 37 - HB2 LEU 37 11.111% * 63.2531% (0.68 10.0 10.00 6.79 159.80) = 63.253% kept T HA GLU- 89 - HB2 LEU 37 11.111% * 36.3943% (0.68 1.0 10.00 1.15 1.65) = 36.394% kept HA VAL 84 - HB2 LEU 37 11.111% * 0.0751% (0.80 1.0 1.00 0.02 0.02) = 0.075% HA GLU- 98 - HB2 LEU 37 11.111% * 0.0731% (0.78 1.0 1.00 0.02 0.02) = 0.073% HA LYS+ 118 - HB2 LEU 37 11.111% * 0.0699% (0.75 1.0 1.00 0.02 0.02) = 0.070% HB THR 14 - HB2 LEU 37 11.111% * 0.0679% (0.73 1.0 1.00 0.02 0.14) = 0.068% HA ARG+ 115 - HB2 LEU 37 11.111% * 0.0340% (0.36 1.0 1.00 0.02 0.02) = 0.034% HA1 GLY 72 - HB2 LEU 37 11.111% * 0.0211% (0.23 1.0 1.00 0.02 0.02) = 0.021% HA THR 85 - HB2 LEU 37 11.111% * 0.0117% (0.12 1.0 1.00 0.02 0.02) = 0.012% Peak 491 (1.72, 1.72, 27.63 ppm): 1 diagonal assignment: * HG LEU 37 - HG LEU 37 (0.99) kept Peak 492 (1.60, 1.72, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.971, support = 5.72, residual support = 152.6: O T HB3 LEU 37 - HG LEU 37 7.692% * 95.4797% (0.99 10.0 10.00 5.97 159.80) = 95.480% kept QG2 THR 10 - HG LEU 37 7.692% * 2.9488% (0.72 1.0 1.00 0.86 0.26) = 2.949% kept HB3 LYS+ 58 - HG LEU 37 7.692% * 0.7865% (0.88 1.0 1.00 0.19 0.02) = 0.786% T HB2 LEU 57 - HG LEU 37 7.692% * 0.4281% (0.45 1.0 10.00 0.02 0.02) = 0.428% QD LYS+ 66 - HG LEU 37 7.692% * 0.0856% (0.89 1.0 1.00 0.02 0.02) = 0.086% HB3 GLN 49 - HG LEU 37 7.692% * 0.0828% (0.86 1.0 1.00 0.02 0.02) = 0.083% HB VAL 73 - HG LEU 37 7.692% * 0.0393% (0.41 1.0 1.00 0.02 0.02) = 0.039% QB ARG+ 115 - HG LEU 37 7.692% * 0.0358% (0.37 1.0 1.00 0.02 0.02) = 0.036% HG2 ARG+ 47 - HG LEU 37 7.692% * 0.0295% (0.31 1.0 1.00 0.02 0.02) = 0.029% QD LYS+ 58 - HG LEU 37 7.692% * 0.0265% (0.28 1.0 1.00 0.02 0.02) = 0.027% HD3 LYS+ 34 - HG LEU 37 7.692% * 0.0238% (0.25 1.0 1.00 0.02 0.02) = 0.024% HG2 LYS+ 34 - HG LEU 37 7.692% * 0.0189% (0.20 1.0 1.00 0.02 0.02) = 0.019% HG3 LYS+ 34 - HG LEU 37 7.692% * 0.0147% (0.15 1.0 1.00 0.02 0.02) = 0.015% Peak 493 (0.93, 1.72, 27.63 ppm): 6 chemical-shift based assignments, quality = 0.977, support = 5.54, residual support = 153.6: O T QD1 LEU 37 - HG LEU 37 16.667% * 95.9185% (0.99 10.0 10.00 5.75 159.80) = 95.919% kept QG1 VAL 39 - HG LEU 37 16.667% * 2.9085% (0.64 1.0 1.00 0.94 12.42) = 2.908% kept QG1 VAL 73 - HG LEU 37 16.667% * 1.0352% (0.64 1.0 1.00 0.33 0.02) = 1.035% kept QG1 VAL 97 - HG LEU 37 16.667% * 0.0622% (0.64 1.0 1.00 0.02 0.02) = 0.062% HG3 ARG+ 74 - HG LEU 37 16.667% * 0.0395% (0.41 1.0 1.00 0.02 0.02) = 0.040% HG LEU 57 - HG LEU 37 16.667% * 0.0361% (0.37 1.0 1.00 0.02 0.02) = 0.036% Peak 495 (0.85, 1.72, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.976, support = 4.53, residual support = 156.3: O T QD2 LEU 37 - HG LEU 37 8.333% * 97.6426% (0.99 10.0 10.00 4.63 159.80) = 97.643% kept QG2 VAL 39 - HG LEU 37 8.333% * 1.7241% (0.76 1.0 1.00 0.46 12.42) = 1.724% kept QD1 LEU 68 - HG LEU 37 8.333% * 0.0985% (0.99 1.0 1.00 0.02 0.02) = 0.099% QD1 ILE 9 - HG LEU 37 8.333% * 0.0884% (0.89 1.0 1.00 0.02 0.02) = 0.088% QG1 VAL 84 - HG LEU 37 8.333% * 0.0823% (0.83 1.0 1.00 0.02 0.02) = 0.082% QD1 LEU 50 - HG LEU 37 8.333% * 0.0789% (0.80 1.0 1.00 0.02 0.02) = 0.079% QG2 ILE 9 - HG LEU 37 8.333% * 0.0789% (0.80 1.0 1.00 0.02 0.02) = 0.079% QD1 LEU 7 - HG LEU 37 8.333% * 0.0558% (0.56 1.0 1.00 0.02 0.02) = 0.056% QG2 VAL 84 - HG LEU 37 8.333% * 0.0518% (0.52 1.0 1.00 0.02 0.02) = 0.052% QG2 ILE 79 - HG LEU 37 8.333% * 0.0480% (0.48 1.0 1.00 0.02 0.02) = 0.048% HG LEU 71 - HG LEU 37 8.333% * 0.0336% (0.34 1.0 1.00 0.02 0.02) = 0.034% QG1 VAL 114 - HG LEU 37 8.333% * 0.0173% (0.17 1.0 1.00 0.02 0.02) = 0.017% Peak 496 (4.16, 1.72, 27.63 ppm): 9 chemical-shift based assignments, quality = 0.828, support = 4.39, residual support = 100.9: O T HA LEU 37 - HG LEU 37 11.111% * 62.7404% (0.83 10.0 10.00 6.30 159.80) = 62.740% kept T HA GLU- 89 - HG LEU 37 11.111% * 36.9098% (0.83 1.0 10.00 1.18 1.65) = 36.910% kept HA VAL 84 - HG LEU 37 11.111% * 0.0744% (0.99 1.0 1.00 0.02 0.02) = 0.074% HA GLU- 98 - HG LEU 37 11.111% * 0.0725% (0.96 1.0 1.00 0.02 0.02) = 0.072% HA LYS+ 118 - HG LEU 37 11.111% * 0.0693% (0.92 1.0 1.00 0.02 0.02) = 0.069% HB THR 14 - HG LEU 37 11.111% * 0.0674% (0.89 1.0 1.00 0.02 0.14) = 0.067% HA ARG+ 115 - HG LEU 37 11.111% * 0.0337% (0.45 1.0 1.00 0.02 0.02) = 0.034% HA1 GLY 72 - HG LEU 37 11.111% * 0.0209% (0.28 1.0 1.00 0.02 0.02) = 0.021% HA THR 85 - HG LEU 37 11.111% * 0.0116% (0.15 1.0 1.00 0.02 0.02) = 0.012% Peak 497 (0.93, 0.93, 25.04 ppm): 1 diagonal assignment: * QD1 LEU 37 - QD1 LEU 37 (0.81) kept Peak 498 (0.85, 0.93, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.75, support = 3.76, residual support = 116.8: O T QD2 LEU 37 - QD1 LEU 37 9.091% * 70.8824% (0.78 10.0 10.00 4.92 159.80) = 70.882% kept T QG2 VAL 39 - QD1 LEU 37 9.091% * 28.6403% (0.68 1.0 10.00 0.93 12.42) = 28.640% kept QD1 LEU 68 - QD1 LEU 37 9.091% * 0.0728% (0.81 1.0 1.00 0.02 0.02) = 0.073% QD1 ILE 9 - QD1 LEU 37 9.091% * 0.0695% (0.77 1.0 1.00 0.02 0.02) = 0.069% QG1 VAL 84 - QD1 LEU 37 9.091% * 0.0659% (0.73 1.0 1.00 0.02 0.02) = 0.066% QG2 ILE 9 - QD1 LEU 37 9.091% * 0.0637% (0.70 1.0 1.00 0.02 0.02) = 0.064% QD1 LEU 50 - QD1 LEU 37 9.091% * 0.0533% (0.59 1.0 1.00 0.02 0.02) = 0.053% QG2 VAL 84 - QD1 LEU 37 9.091% * 0.0445% (0.49 1.0 1.00 0.02 0.02) = 0.045% QG2 ILE 79 - QD1 LEU 37 9.091% * 0.0416% (0.46 1.0 1.00 0.02 0.02) = 0.042% QD1 LEU 7 - QD1 LEU 37 9.091% * 0.0358% (0.40 1.0 1.00 0.02 0.02) = 0.036% HG LEU 71 - QD1 LEU 37 9.091% * 0.0302% (0.33 1.0 1.00 0.02 0.02) = 0.030% Peak 499 (4.16, 0.93, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.674, support = 4.89, residual support = 118.6: T HA LEU 37 - QD1 LEU 37 11.111% * 73.9770% (0.68 10.00 6.40 159.80) = 73.977% kept T HA GLU- 89 - QD1 LEU 37 11.111% * 24.1616% (0.68 10.00 0.65 1.65) = 24.162% kept HB THR 14 - QD1 LEU 37 11.111% * 1.1817% (0.73 1.00 0.30 0.14) = 1.182% kept HA1 GLY 72 - QD1 LEU 37 11.111% * 0.3712% (0.23 1.00 0.30 0.02) = 0.371% HA VAL 84 - QD1 LEU 37 11.111% * 0.0878% (0.81 1.00 0.02 0.02) = 0.088% HA GLU- 98 - QD1 LEU 37 11.111% * 0.0855% (0.78 1.00 0.02 0.02) = 0.085% HA LYS+ 118 - QD1 LEU 37 11.111% * 0.0818% (0.75 1.00 0.02 0.02) = 0.082% HA ARG+ 115 - QD1 LEU 37 11.111% * 0.0397% (0.36 1.00 0.02 0.02) = 0.040% HA THR 85 - QD1 LEU 37 11.111% * 0.0137% (0.13 1.00 0.02 0.02) = 0.014% Peak 500 (0.86, 0.86, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 37 - QD2 LEU 37 (0.15) kept Peak 501 (0.93, 0.86, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.144, support = 4.25, residual support = 137.4: O T QD1 LEU 37 - QD2 LEU 37 16.667% * 84.9079% (0.15 10.0 10.00 4.92 159.80) = 84.908% kept T QG1 VAL 39 - QD2 LEU 37 16.667% * 13.7438% (0.10 1.0 10.00 0.47 12.42) = 13.744% kept QG1 VAL 73 - QD2 LEU 37 16.667% * 1.2291% (0.10 1.0 1.00 0.42 0.02) = 1.229% kept QG1 VAL 97 - QD2 LEU 37 16.667% * 0.0583% (0.10 1.0 1.00 0.02 0.02) = 0.058% HG3 ARG+ 74 - QD2 LEU 37 16.667% * 0.0319% (0.06 1.0 1.00 0.02 0.02) = 0.032% HG LEU 57 - QD2 LEU 37 16.667% * 0.0290% (0.05 1.0 1.00 0.02 0.02) = 0.029% Peak 502 (4.16, 0.86, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.121, support = 4.08, residual support = 114.4: T HA LEU 37 - QD2 LEU 37 11.111% * 71.3700% (0.13 10.00 5.48 159.80) = 71.370% kept T HA GLU- 89 - QD2 LEU 37 11.111% * 23.1917% (0.13 10.00 0.65 1.65) = 23.192% kept T HA1 GLY 72 - QD2 LEU 37 11.111% * 4.3020% (0.04 10.00 0.36 0.02) = 4.302% kept T HA VAL 84 - QD2 LEU 37 11.111% * 0.8469% (0.15 10.00 0.02 0.02) = 0.847% HA GLU- 98 - QD2 LEU 37 11.111% * 0.0825% (0.15 1.00 0.02 0.02) = 0.082% HA LYS+ 118 - QD2 LEU 37 11.111% * 0.0789% (0.14 1.00 0.02 0.02) = 0.079% HB THR 14 - QD2 LEU 37 11.111% * 0.0766% (0.14 1.00 0.02 0.14) = 0.077% HA ARG+ 115 - QD2 LEU 37 11.111% * 0.0383% (0.07 1.00 0.02 0.02) = 0.038% HA THR 85 - QD2 LEU 37 11.111% * 0.0132% (0.02 1.00 0.02 0.02) = 0.013% Peak 503 (3.42, 3.42, 56.10 ppm): 1 diagonal assignment: * HA LEU 57 - HA LEU 57 (0.47) kept Peak 504 (1.58, 3.42, 56.10 ppm): 11 chemical-shift based assignments, quality = 0.638, support = 6.04, residual support = 170.4: O T HB2 LEU 57 - HA LEU 57 9.091% * 62.4719% (0.65 10.0 10.00 6.58 205.08) = 62.472% kept QD LYS+ 58 - HA LEU 57 9.091% * 19.9385% (0.69 1.0 1.00 6.04 127.09) = 19.938% kept HB3 LYS+ 58 - HA LEU 57 9.091% * 13.2847% (0.53 1.0 1.00 5.22 127.09) = 13.285% kept HG2 ARG+ 47 - HA LEU 57 9.091% * 2.4844% (0.68 1.0 1.00 0.75 0.21) = 2.484% kept QG2 THR 10 - HA LEU 57 9.091% * 1.5732% (0.54 1.0 1.00 0.61 3.90) = 1.573% kept QB ARG+ 115 - HA LEU 57 9.091% * 0.0647% (0.67 1.0 1.00 0.02 0.02) = 0.065% HG3 LYS+ 34 - HA LEU 57 9.091% * 0.0625% (0.65 1.0 1.00 0.02 0.18) = 0.062% HB3 GLN 49 - HA LEU 57 9.091% * 0.0374% (0.39 1.0 1.00 0.02 32.88) = 0.037% QD LYS+ 66 - HA LEU 57 9.091% * 0.0347% (0.36 1.0 1.00 0.02 0.02) = 0.035% QD LYS+ 69 - HA LEU 57 9.091% * 0.0296% (0.31 1.0 1.00 0.02 0.02) = 0.030% HB3 LEU 37 - HA LEU 57 9.091% * 0.0184% (0.19 1.0 1.00 0.02 0.02) = 0.018% Peak 505 (1.16, 3.42, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.586, support = 6.17, residual support = 200.5: O T HB3 LEU 57 - HA LEU 57 11.111% * 97.7594% (0.60 10.0 10.00 6.30 205.08) = 97.759% kept QG2 THR 10 - HA LEU 57 11.111% * 1.4413% (0.29 1.0 1.00 0.61 3.90) = 1.441% kept HG2 ARG+ 74 - HA LEU 57 11.111% * 0.5610% (0.68 1.0 1.00 0.10 4.98) = 0.561% QG2 THR 111 - HA LEU 57 11.111% * 0.1105% (0.67 1.0 1.00 0.02 0.02) = 0.110% QG LYS+ 118 - HA LEU 57 11.111% * 0.0384% (0.23 1.0 1.00 0.02 0.02) = 0.038% QG2 THR 42 - HA LEU 57 11.111% * 0.0348% (0.21 1.0 1.00 0.02 0.02) = 0.035% HG13 ILE 48 - HA LEU 57 11.111% * 0.0197% (0.12 1.0 1.00 0.02 1.02) = 0.020% HB3 LEU 68 - HA LEU 57 11.111% * 0.0174% (0.11 1.0 1.00 0.02 0.02) = 0.017% HG3 ARG+ 78 - HA LEU 57 11.111% * 0.0174% (0.11 1.0 1.00 0.02 0.02) = 0.017% Peak 506 (0.94, 3.42, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.682, support = 4.37, residual support = 122.1: O T HG LEU 57 - HA LEU 57 25.000% * 58.5472% (0.68 10.0 10.00 6.48 205.08) = 58.547% kept T HG3 ARG+ 74 - HA LEU 57 25.000% * 41.4168% (0.68 1.0 10.00 1.41 4.98) = 41.417% kept QD1 LEU 37 - HA LEU 57 25.000% * 0.0243% (0.28 1.0 1.00 0.02 0.02) = 0.024% QG2 VAL 43 - HA LEU 57 25.000% * 0.0117% (0.14 1.0 1.00 0.02 0.02) = 0.012% Peak 507 (0.71, 3.42, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.677, support = 4.13, residual support = 123.6: QD1 LEU 57 - HA LEU 57 16.667% * 60.0941% (0.68 6.06 205.08) = 60.094% kept QG2 VAL 4 - HA LEU 57 16.667% * 14.9802% (0.68 1.51 1.02) = 14.980% kept QG1 VAL 4 - HA LEU 57 16.667% * 13.6177% (0.66 1.41 1.02) = 13.618% kept QG2 VAL 73 - HA LEU 57 16.667% * 7.4160% (0.68 0.74 0.46) = 7.416% kept QD1 ILE 79 - HA LEU 57 16.667% * 3.7316% (0.68 0.38 0.02) = 3.732% kept QG1 VAL 82 - HA LEU 57 16.667% * 0.1603% (0.55 0.02 0.25) = 0.160% Peak 508 (1.16, 1.16, 41.54 ppm): 1 diagonal assignment: * HB3 LEU 57 - HB3 LEU 57 (0.93) kept Peak 509 (1.57, 1.57, 41.54 ppm): 1 diagonal assignment: * HB2 LEU 57 - HB2 LEU 57 (0.67) kept Peak 510 (3.42, 1.57, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.552, support = 6.58, residual support = 205.1: O T HA LEU 57 - HB2 LEU 57 100.000% *100.0000% (0.55 10.0 10.00 6.58 205.08) = 100.000% kept Peak 511 (3.42, 1.16, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.721, support = 6.3, residual support = 205.1: O T HA LEU 57 - HB3 LEU 57 100.000% *100.0000% (0.72 10.0 10.00 6.30 205.08) = 100.000% kept Peak 512 (1.58, 1.16, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.824, support = 5.92, residual support = 163.3: O T HB2 LEU 57 - HB3 LEU 57 8.333% * 59.7934% (0.82 10.0 10.00 6.86 205.08) = 59.793% kept QD LYS+ 58 - HB3 LEU 57 8.333% * 19.1406% (0.93 1.0 1.00 5.67 127.09) = 19.141% kept HB3 LYS+ 58 - HB3 LEU 57 8.333% * 12.7083% (0.71 1.0 1.00 4.88 127.09) = 12.708% kept QG2 THR 10 - HB3 LEU 57 8.333% * 4.4580% (0.75 1.0 1.00 1.63 3.90) = 4.458% kept HG2 ARG+ 47 - HB3 LEU 57 8.333% * 3.6452% (0.91 1.0 1.00 1.10 0.21) = 3.645% kept HG3 LYS+ 34 - HB3 LEU 57 8.333% * 0.0683% (0.94 1.0 1.00 0.02 0.18) = 0.068% QB ARG+ 115 - HB3 LEU 57 8.333% * 0.0636% (0.87 1.0 1.00 0.02 0.02) = 0.064% QD LYS+ 69 - HB3 LEU 57 8.333% * 0.0390% (0.53 1.0 1.00 0.02 0.02) = 0.039% HB3 GLN 49 - HB3 LEU 57 8.333% * 0.0309% (0.42 1.0 1.00 0.02 32.88) = 0.031% QD LYS+ 66 - HB3 LEU 57 8.333% * 0.0283% (0.39 1.0 1.00 0.02 0.02) = 0.028% HB3 LEU 37 - HB3 LEU 57 8.333% * 0.0136% (0.19 1.0 1.00 0.02 0.02) = 0.014% HB3 LYS+ 69 - HB3 LEU 57 8.333% * 0.0106% (0.15 1.0 1.00 0.02 0.02) = 0.011% Peak 513 (1.17, 1.57, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.781, support = 6.63, residual support = 196.6: O T HB3 LEU 57 - HB2 LEU 57 14.286% * 95.8144% (0.80 10.0 10.00 6.86 205.08) = 95.814% kept QG2 THR 10 - HB2 LEU 57 14.286% * 3.4881% (0.35 1.0 1.00 1.65 3.90) = 3.488% kept HG2 ARG+ 74 - HB2 LEU 57 14.286% * 0.4562% (0.76 1.0 1.00 0.10 4.98) = 0.456% QG2 THR 111 - HB2 LEU 57 14.286% * 0.0927% (0.78 1.0 1.00 0.02 0.02) = 0.093% QG LYS+ 118 - HB2 LEU 57 14.286% * 0.0582% (0.49 1.0 1.00 0.02 0.02) = 0.058% QG2 THR 42 - HB2 LEU 57 14.286% * 0.0544% (0.46 1.0 1.00 0.02 0.02) = 0.054% HG13 ILE 48 - HB2 LEU 57 14.286% * 0.0360% (0.30 1.0 1.00 0.02 1.02) = 0.036% Peak 514 (0.94, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.747, support = 4.88, residual support = 125.7: O T HG LEU 57 - HB2 LEU 57 16.667% * 60.3377% (0.74 10.0 10.00 7.27 205.08) = 60.338% kept T HG3 ARG+ 74 - HB2 LEU 57 16.667% * 39.2620% (0.76 1.0 10.00 1.27 4.98) = 39.262% kept T QD1 LEU 37 - HB2 LEU 57 16.667% * 0.3701% (0.46 1.0 10.00 0.02 0.02) = 0.370% QG1 VAL 97 - HB2 LEU 57 16.667% * 0.0101% (0.12 1.0 1.00 0.02 0.02) = 0.010% QG1 VAL 39 - HB2 LEU 57 16.667% * 0.0101% (0.12 1.0 1.00 0.02 0.02) = 0.010% QG1 VAL 73 - HB2 LEU 57 16.667% * 0.0101% (0.12 1.0 1.00 0.02 0.46) = 0.010% Peak 515 (0.94, 1.16, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 4.44, residual support = 104.4: T HG3 ARG+ 74 - HB3 LEU 57 25.000% * 50.2619% (0.94 1.0 10.00 2.08 4.98) = 50.262% kept O T HG LEU 57 - HB3 LEU 57 25.000% * 49.7065% (0.93 10.0 10.00 6.84 205.08) = 49.707% kept QD1 LEU 37 - HB3 LEU 57 25.000% * 0.0227% (0.42 1.0 1.00 0.02 0.02) = 0.023% QG2 VAL 43 - HB3 LEU 57 25.000% * 0.0089% (0.17 1.0 1.00 0.02 0.02) = 0.009% Peak 516 (0.71, 1.16, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.934, support = 5.23, residual support = 168.9: O QD1 LEU 57 - HB3 LEU 57 16.667% * 82.3171% (0.94 10.0 6.10 205.08) = 82.317% kept QG2 VAL 4 - HB3 LEU 57 16.667% * 6.1865% (0.94 1.0 1.50 1.02) = 6.186% kept QG1 VAL 4 - HB3 LEU 57 16.667% * 5.6909% (0.91 1.0 1.42 1.02) = 5.691% kept QG2 VAL 73 - HB3 LEU 57 16.667% * 2.9482% (0.94 1.0 0.71 0.46) = 2.948% kept QD1 ILE 79 - HB3 LEU 57 16.667% * 2.7908% (0.94 1.0 0.68 0.02) = 2.791% kept QG1 VAL 82 - HB3 LEU 57 16.667% * 0.0665% (0.76 1.0 0.02 0.25) = 0.067% Peak 517 (0.13, 1.16, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.944, support = 6.76, residual support = 205.1: O T QD2 LEU 57 - HB3 LEU 57 100.000% *100.0000% (0.94 10.0 10.00 6.76 205.08) = 100.000% kept Peak 518 (0.71, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.793, support = 4.04, residual support = 126.1: O QD1 LEU 57 - HB2 LEU 57 16.667% * 61.3878% (0.80 10.0 1.00 5.99 205.08) = 61.388% kept T QG2 VAL 73 - HB2 LEU 57 16.667% * 30.9194% (0.80 1.0 10.00 1.00 0.46) = 30.919% kept QG2 VAL 4 - HB2 LEU 57 16.667% * 2.9245% (0.80 1.0 1.00 0.95 1.02) = 2.924% kept QG1 VAL 4 - HB2 LEU 57 16.667% * 2.6392% (0.78 1.0 1.00 0.88 1.02) = 2.639% kept QD1 ILE 79 - HB2 LEU 57 16.667% * 1.5236% (0.80 1.0 1.00 0.50 0.02) = 1.524% kept QG1 VAL 82 - HB2 LEU 57 16.667% * 0.6054% (0.64 1.0 1.00 0.24 0.25) = 0.605% Peak 519 (0.13, 1.57, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 7.17, residual support = 205.1: O T QD2 LEU 57 - HB2 LEU 57 100.000% *100.0000% (0.80 10.0 10.00 7.17 205.08) = 100.000% kept Peak 520 (0.95, 0.95, 26.98 ppm): 2 diagonal assignments: * HG LEU 57 - HG LEU 57 (0.18) kept HG3 ARG+ 74 - HG3 ARG+ 74 (0.17) kept Peak 521 (0.71, 0.95, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.174, support = 4.81, residual support = 144.0: O QD1 LEU 57 - HG LEU 57 8.333% * 69.4737% (0.17 10.0 5.78 205.08) = 69.474% kept QG2 VAL 73 - HG3 ARG+ 74 8.333% * 15.5450% (0.17 1.0 4.46 8.46) = 15.545% kept QG2 VAL 4 - HG LEU 57 8.333% * 3.1742% (0.17 1.0 0.91 1.02) = 3.174% kept QG1 VAL 4 - HG LEU 57 8.333% * 2.8414% (0.17 1.0 0.84 1.02) = 2.841% kept QD1 LEU 57 - HG3 ARG+ 74 8.333% * 2.7769% (0.17 1.0 0.80 4.98) = 2.777% kept QG2 VAL 73 - HG LEU 57 8.333% * 2.1801% (0.18 1.0 0.62 0.46) = 2.180% kept QG2 VAL 4 - HG3 ARG+ 74 8.333% * 1.4066% (0.17 1.0 0.41 0.53) = 1.407% kept QG1 VAL 4 - HG3 ARG+ 74 8.333% * 1.3632% (0.17 1.0 0.40 0.53) = 1.363% kept QD1 ILE 79 - HG LEU 57 8.333% * 1.0575% (0.17 1.0 0.30 0.02) = 1.057% kept QD1 ILE 79 - HG3 ARG+ 74 8.333% * 0.0693% (0.17 1.0 0.02 0.02) = 0.069% QG1 VAL 82 - HG LEU 57 8.333% * 0.0561% (0.14 1.0 0.02 0.25) = 0.056% QG1 VAL 82 - HG3 ARG+ 74 8.333% * 0.0560% (0.14 1.0 0.02 0.02) = 0.056% Peak 522 (0.13, 0.95, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.176, support = 4.7, residual support = 121.2: O T QD2 LEU 57 - HG LEU 57 50.000% * 58.0576% (0.18 10.0 10.00 7.05 205.08) = 58.058% kept T QD2 LEU 57 - HG3 ARG+ 74 50.000% * 41.9424% (0.18 1.0 10.00 1.45 4.98) = 41.942% kept Peak 523 (1.16, 0.95, 26.98 ppm): 18 chemical-shift based assignments, quality = 0.147, support = 4.55, residual support = 118.3: O T HG2 ARG+ 74 - HG3 ARG+ 74 5.556% * 33.8390% (0.17 10.0 10.00 6.00 178.05) = 33.839% kept O T HB3 LEU 57 - HG LEU 57 5.556% * 27.3989% (0.13 10.0 10.00 6.84 205.08) = 27.399% kept T HB3 LEU 57 - HG3 ARG+ 74 5.556% * 27.3381% (0.13 1.0 10.00 2.08 4.98) = 27.338% kept T HG2 ARG+ 74 - HG LEU 57 5.556% * 9.9750% (0.17 1.0 10.00 0.59 4.98) = 9.975% kept QG2 THR 10 - HG LEU 57 5.556% * 1.0828% (0.07 1.0 1.00 1.46 3.90) = 1.083% kept QG2 THR 10 - HG3 ARG+ 74 5.556% * 0.2233% (0.07 1.0 1.00 0.30 0.02) = 0.223% QG2 THR 111 - HG LEU 57 5.556% * 0.0331% (0.16 1.0 1.00 0.02 0.02) = 0.033% QG2 THR 111 - HG3 ARG+ 74 5.556% * 0.0330% (0.16 1.0 1.00 0.02 0.02) = 0.033% QG LYS+ 118 - HG LEU 57 5.556% * 0.0089% (0.04 1.0 1.00 0.02 0.02) = 0.009% QG LYS+ 118 - HG3 ARG+ 74 5.556% * 0.0089% (0.04 1.0 1.00 0.02 0.02) = 0.009% HG3 ARG+ 78 - HG LEU 57 5.556% * 0.0080% (0.04 1.0 1.00 0.02 0.02) = 0.008% HB3 LEU 68 - HG LEU 57 5.556% * 0.0080% (0.04 1.0 1.00 0.02 0.02) = 0.008% QG2 THR 42 - HG LEU 57 5.556% * 0.0080% (0.04 1.0 1.00 0.02 0.02) = 0.008% QG2 THR 42 - HG3 ARG+ 74 5.556% * 0.0080% (0.04 1.0 1.00 0.02 0.02) = 0.008% HB3 LEU 68 - HG3 ARG+ 74 5.556% * 0.0080% (0.04 1.0 1.00 0.02 0.02) = 0.008% HG3 ARG+ 78 - HG3 ARG+ 74 5.556% * 0.0080% (0.04 1.0 1.00 0.02 0.35) = 0.008% QG2 THR 14 - HG LEU 57 5.556% * 0.0055% (0.03 1.0 1.00 0.02 0.02) = 0.006% QG2 THR 14 - HG3 ARG+ 74 5.556% * 0.0055% (0.03 1.0 1.00 0.02 0.02) = 0.006% Peak 524 (3.42, 0.95, 26.98 ppm): 2 chemical-shift based assignments, quality = 0.0994, support = 4.39, residual support = 122.6: O T HA LEU 57 - HG LEU 57 50.000% * 58.7838% (0.10 10.0 10.00 6.48 205.08) = 58.784% kept T HA LEU 57 - HG3 ARG+ 74 50.000% * 41.2162% (0.10 1.0 10.00 1.41 4.98) = 41.216% kept Peak 525 (0.71, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 57 - QD1 LEU 57 Peak unassigned. Peak 526 (0.13, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 527 (0.94, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 528 (1.57, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 529 (1.16, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 531 (3.42, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 532 (0.13, 0.13, 63.22 ppm): 1 diagonal assignment: * QD2 LEU 57 - QD2 LEU 57 (1.00) kept Peak 533 (0.71, 0.13, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 5.27, residual support = 166.7: O QD1 LEU 57 - QD2 LEU 57 16.667% * 81.2169% (0.99 10.0 6.18 205.08) = 81.217% kept QG2 VAL 4 - QD2 LEU 57 16.667% * 6.6646% (0.99 1.0 1.64 1.02) = 6.665% kept QG1 VAL 4 - QD2 LEU 57 16.667% * 6.0079% (0.97 1.0 1.52 1.02) = 6.008% kept QD1 ILE 79 - QD2 LEU 57 16.667% * 3.1763% (0.99 1.0 0.78 0.02) = 3.176% kept QG2 VAL 73 - QD2 LEU 57 16.667% * 2.8688% (1.00 1.0 0.70 0.46) = 2.869% kept QG1 VAL 82 - QD2 LEU 57 16.667% * 0.0656% (0.80 1.0 0.02 0.25) = 0.066% Peak 534 (0.94, 0.13, 63.22 ppm): 4 chemical-shift based assignments, quality = 0.994, support = 4.69, residual support = 120.7: O T HG LEU 57 - QD2 LEU 57 25.000% * 57.8204% (0.99 10.0 10.00 7.05 205.08) = 57.820% kept T HG3 ARG+ 74 - QD2 LEU 57 25.000% * 42.1440% (1.00 1.0 10.00 1.45 4.98) = 42.144% kept QD1 LEU 37 - QD2 LEU 57 25.000% * 0.0240% (0.41 1.0 1.00 0.02 0.02) = 0.024% QG2 VAL 43 - QD2 LEU 57 25.000% * 0.0115% (0.20 1.0 1.00 0.02 0.02) = 0.012% Peak 535 (1.16, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.879, support = 6.4, residual support = 189.6: O T HB3 LEU 57 - QD2 LEU 57 14.286% * 92.3520% (0.92 10.0 10.00 6.76 205.08) = 92.352% kept QG2 THR 10 - QD2 LEU 57 14.286% * 5.2820% (0.43 1.0 1.00 2.47 3.90) = 5.282% kept HG13 ILE 48 - QD2 LEU 57 14.286% * 1.6851% (0.22 1.0 1.00 1.51 1.02) = 1.685% kept HG2 ARG+ 74 - QD2 LEU 57 14.286% * 0.5025% (1.00 1.0 1.00 0.10 4.98) = 0.502% QG2 THR 111 - QD2 LEU 57 14.286% * 0.0998% (1.00 1.0 1.00 0.02 0.02) = 0.100% QG LYS+ 118 - QD2 LEU 57 14.286% * 0.0411% (0.41 1.0 1.00 0.02 0.02) = 0.041% QG2 THR 42 - QD2 LEU 57 14.286% * 0.0375% (0.38 1.0 1.00 0.02 0.02) = 0.038% Peak 536 (1.58, 0.13, 63.22 ppm): 11 chemical-shift based assignments, quality = 0.882, support = 6.46, residual support = 149.3: O T HB2 LEU 57 - QD2 LEU 57 9.091% * 50.8074% (0.92 10.0 10.00 7.17 205.08) = 50.807% kept QD LYS+ 58 - QD2 LEU 57 9.091% * 19.5725% (1.00 1.0 1.00 7.13 127.09) = 19.572% kept HB3 LYS+ 58 - QD2 LEU 57 9.091% * 13.9606% (0.77 1.0 1.00 6.63 127.09) = 13.961% kept HB3 GLN 49 - QD2 LEU 57 9.091% * 6.9108% (0.53 1.0 1.00 4.77 32.88) = 6.911% kept QG2 THR 10 - QD2 LEU 57 9.091% * 5.3631% (0.79 1.0 1.00 2.47 3.90) = 5.363% kept HG2 ARG+ 47 - QD2 LEU 57 9.091% * 3.2121% (0.99 1.0 1.00 1.18 0.21) = 3.212% kept QB ARG+ 115 - QD2 LEU 57 9.091% * 0.0531% (0.97 1.0 1.00 0.02 0.02) = 0.053% HG3 LYS+ 34 - QD2 LEU 57 9.091% * 0.0531% (0.97 1.0 1.00 0.02 0.18) = 0.053% QD LYS+ 69 - QD2 LEU 57 9.091% * 0.0268% (0.49 1.0 1.00 0.02 0.02) = 0.027% QD LYS+ 66 - QD2 LEU 57 9.091% * 0.0268% (0.49 1.0 1.00 0.02 0.02) = 0.027% HB3 LEU 37 - QD2 LEU 57 9.091% * 0.0137% (0.25 1.0 1.00 0.02 0.02) = 0.014% Peak 537 (3.42, 0.13, 63.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 6.42, residual support = 205.1: T HA LEU 57 - QD2 LEU 57 100.000% *100.0000% (0.69 10.00 6.42 205.08) = 100.000% kept Peak 538 (4.65, 4.65, 53.84 ppm): 1 diagonal assignment: * HA LEU 61 - HA LEU 61 (0.55) kept Peak 540 (0.81, 4.65, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.383, support = 2.55, residual support = 42.3: T HG LEU 71 - HA LEU 61 14.286% * 35.8692% (0.31 10.00 1.38 1.95) = 35.869% kept T QD2 LEU 28 - HA LEU 61 14.286% * 35.8033% (0.26 10.00 1.63 15.20) = 35.803% kept QD2 LEU 61 - HA LEU 61 14.286% * 28.0120% (0.64 1.00 5.26 129.21) = 28.012% kept QD2 LEU 7 - HA LEU 61 14.286% * 0.2297% (0.22 1.00 0.13 0.02) = 0.230% QG2 ILE 79 - HA LEU 61 14.286% * 0.0364% (0.22 1.00 0.02 0.02) = 0.036% QG2 VAL 84 - HA LEU 61 14.286% * 0.0329% (0.20 1.00 0.02 0.02) = 0.033% QG2 VAL 39 - HA LEU 61 14.286% * 0.0165% (0.10 1.00 0.02 0.02) = 0.016% Peak 543 (0.75, 4.65, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.63, support = 4.83, residual support = 127.7: T QD1 LEU 61 - HA LEU 61 33.333% * 98.7892% (0.63 10.00 4.88 129.21) = 98.789% kept QG2 ILE 48 - HA LEU 61 33.333% * 1.1424% (0.49 1.00 0.30 7.16) = 1.142% kept QD2 LEU 35 - HA LEU 61 33.333% * 0.0685% (0.44 1.00 0.02 0.02) = 0.068% Peak 544 (1.24, 4.65, 53.84 ppm): 5 chemical-shift based assignments, quality = 0.591, support = 5.27, residual support = 123.2: O T HB3 LEU 61 - HA LEU 61 20.000% * 95.2943% (0.60 10.0 10.00 5.48 129.21) = 95.294% kept QG2 THR 10 - HA LEU 61 20.000% * 4.0660% (0.42 1.0 1.00 1.24 0.72) = 4.066% kept HG LEU 31 - HA LEU 61 20.000% * 0.5475% (0.31 1.0 1.00 0.22 0.02) = 0.548% QG2 THR 85 - HA LEU 61 20.000% * 0.0611% (0.39 1.0 1.00 0.02 0.02) = 0.061% HG LEU 50 - HA LEU 61 20.000% * 0.0311% (0.20 1.0 1.00 0.02 2.52) = 0.031% Peak 545 (1.54, 4.65, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.623, support = 4.78, residual support = 114.9: O HG LEU 61 - HA LEU 61 12.500% * 88.8652% (0.64 10.0 5.27 129.21) = 88.865% kept QG2 THR 10 - HA LEU 61 12.500% * 4.7978% (0.56 1.0 1.24 0.72) = 4.798% kept HB3 LYS+ 69 - HA LEU 61 12.500% * 3.1830% (0.62 1.0 0.73 0.49) = 3.183% kept HB3 LYS+ 58 - HA LEU 61 12.500% * 1.5834% (0.36 1.0 0.62 0.14) = 1.583% kept QD LYS+ 69 - HA LEU 61 12.500% * 1.1458% (0.36 1.0 0.46 0.49) = 1.146% kept HD3 LYS+ 20 - HA LEU 61 12.500% * 0.3500% (0.64 1.0 0.08 0.02) = 0.350% QD LYS+ 118 - HA LEU 61 12.500% * 0.0503% (0.36 1.0 0.02 0.02) = 0.050% QD LYS+ 21 - HA LEU 61 12.500% * 0.0247% (0.18 1.0 0.02 0.02) = 0.025% Peak 546 (1.77, 4.65, 53.84 ppm): 11 chemical-shift based assignments, quality = 0.609, support = 5.01, residual support = 118.4: O T HB2 LEU 61 - HA LEU 61 9.091% * 91.5303% (0.64 10.0 10.00 5.38 129.21) = 91.530% kept QD1 LEU 71 - HA LEU 61 9.091% * 2.3301% (0.29 1.0 1.00 1.14 1.95) = 2.330% kept HD2 LYS+ 20 - HA LEU 61 9.091% * 1.7074% (0.60 1.0 1.00 0.39 0.02) = 1.707% kept QG2 THR 10 - HA LEU 61 9.091% * 1.5081% (0.17 1.0 1.00 1.24 0.72) = 1.508% kept HB3 LYS+ 58 - HA LEU 61 9.091% * 1.4501% (0.32 1.0 1.00 0.62 0.14) = 1.450% kept HB3 LEU 71 - HA LEU 61 9.091% * 1.2386% (0.13 1.0 1.00 1.37 1.95) = 1.239% kept HB3 LYS+ 66 - HA LEU 61 9.091% * 0.0845% (0.59 1.0 1.00 0.02 0.02) = 0.084% QB GLU- 3 - HA LEU 61 9.091% * 0.0629% (0.44 1.0 1.00 0.02 0.02) = 0.063% QB LYS+ 109 - HA LEU 61 9.091% * 0.0376% (0.26 1.0 1.00 0.02 0.02) = 0.038% QB ARG+ 78 - HA LEU 61 9.091% * 0.0344% (0.24 1.0 1.00 0.02 1.88) = 0.034% HD2 LYS+ 34 - HA LEU 61 9.091% * 0.0160% (0.11 1.0 1.00 0.02 0.02) = 0.016% Peak 548 (1.25, 1.25, 41.87 ppm): 1 diagonal assignment: * HB3 LEU 61 - HB3 LEU 61 (0.52) kept Peak 549 (1.77, 1.77, 41.87 ppm): 1 diagonal assignment: * HB2 LEU 61 - HB2 LEU 61 (0.52) kept Peak 550 (1.77, 1.25, 41.87 ppm): 11 chemical-shift based assignments, quality = 0.503, support = 5.47, residual support = 122.3: O T HB2 LEU 61 - HB3 LEU 61 9.091% * 94.6050% (0.52 10.0 10.00 5.74 129.21) = 94.605% kept HB3 LYS+ 58 - HB3 LEU 61 9.091% * 1.7905% (0.26 1.0 1.00 0.74 0.14) = 1.790% kept QG2 THR 10 - HB3 LEU 61 9.091% * 1.6679% (0.14 1.0 1.00 1.33 0.72) = 1.668% kept HD2 LYS+ 20 - HB3 LEU 61 9.091% * 1.6321% (0.49 1.0 1.00 0.36 0.02) = 1.632% kept HB3 LYS+ 66 - HB3 LEU 61 9.091% * 0.0873% (0.48 1.0 1.00 0.02 0.02) = 0.087% QB GLU- 3 - HB3 LEU 61 9.091% * 0.0650% (0.35 1.0 1.00 0.02 0.02) = 0.065% QD1 LEU 71 - HB3 LEU 61 9.091% * 0.0424% (0.23 1.0 1.00 0.02 1.95) = 0.042% QB LYS+ 109 - HB3 LEU 61 9.091% * 0.0389% (0.21 1.0 1.00 0.02 0.02) = 0.039% QB ARG+ 78 - HB3 LEU 61 9.091% * 0.0355% (0.19 1.0 1.00 0.02 1.88) = 0.036% HB3 LEU 71 - HB3 LEU 61 9.091% * 0.0187% (0.10 1.0 1.00 0.02 1.95) = 0.019% HD2 LYS+ 34 - HB3 LEU 61 9.091% * 0.0166% (0.09 1.0 1.00 0.02 0.02) = 0.017% Peak 551 (1.25, 1.77, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.504, support = 5.52, residual support = 123.3: O T HB3 LEU 61 - HB2 LEU 61 16.667% * 95.4343% (0.52 10.0 10.00 5.74 129.21) = 95.434% kept QG2 THR 10 - HB2 LEU 61 16.667% * 3.6892% (0.35 1.0 1.00 1.15 0.72) = 3.689% kept HG LEU 31 - HB2 LEU 61 16.667% * 0.7756% (0.37 1.0 1.00 0.22 0.02) = 0.776% HG LEU 50 - HB2 LEU 61 16.667% * 0.0503% (0.27 1.0 1.00 0.02 2.52) = 0.050% QG2 THR 85 - HB2 LEU 61 16.667% * 0.0359% (0.19 1.0 1.00 0.02 0.02) = 0.036% QB ALA 116 - HB2 LEU 61 16.667% * 0.0148% (0.08 1.0 1.00 0.02 0.02) = 0.015% Peak 552 (0.82, 1.25, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.475, support = 4.86, residual support = 116.5: O QD2 LEU 61 - HB3 LEU 61 11.111% * 89.3291% (0.51 10.0 5.06 129.21) = 89.329% kept QD2 LEU 28 - HB3 LEU 61 11.111% * 6.5614% (0.18 1.0 4.22 15.20) = 6.561% kept HG LEU 71 - HB3 LEU 61 11.111% * 3.8298% (0.29 1.0 1.48 1.95) = 3.830% kept QD2 LEU 7 - HB3 LEU 61 11.111% * 0.1600% (0.14 1.0 0.13 0.02) = 0.160% QG2 ILE 79 - HB3 LEU 61 11.111% * 0.0375% (0.21 1.0 0.02 0.02) = 0.037% QG2 VAL 84 - HB3 LEU 61 11.111% * 0.0342% (0.19 1.0 0.02 0.02) = 0.034% QG2 VAL 39 - HB3 LEU 61 11.111% * 0.0180% (0.10 1.0 0.02 0.02) = 0.018% QG2 ILE 9 - HB3 LEU 61 11.111% * 0.0160% (0.09 1.0 0.02 0.02) = 0.016% QG1 VAL 84 - HB3 LEU 61 11.111% * 0.0141% (0.08 1.0 0.02 0.02) = 0.014% Peak 554 (0.75, 1.25, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.514, support = 5.28, residual support = 129.0: O T QD1 LEU 61 - HB3 LEU 61 33.333% * 99.8626% (0.52 10.0 10.00 5.28 129.21) = 99.863% kept QG2 ILE 48 - HB3 LEU 61 33.333% * 0.0727% (0.37 1.0 1.00 0.02 7.16) = 0.073% QD2 LEU 35 - HB3 LEU 61 33.333% * 0.0647% (0.33 1.0 1.00 0.02 0.02) = 0.065% Peak 555 (0.75, 1.77, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.513, support = 5.19, residual support = 127.5: O T QD1 LEU 61 - HB2 LEU 61 33.333% * 98.6073% (0.52 10.0 10.00 5.26 129.21) = 98.607% kept QG2 ILE 48 - HB2 LEU 61 33.333% * 1.3288% (0.37 1.0 1.00 0.37 7.16) = 1.329% kept QD2 LEU 35 - HB2 LEU 61 33.333% * 0.0639% (0.33 1.0 1.00 0.02 0.02) = 0.064% Peak 556 (0.82, 1.77, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.398, support = 3.84, residual support = 82.7: O QD2 LEU 61 - HB2 LEU 61 11.111% * 61.2418% (0.51 10.0 1.00 4.88 129.21) = 61.242% kept T QD2 LEU 28 - HB2 LEU 61 11.111% * 21.3121% (0.18 1.0 10.00 3.21 15.20) = 21.312% kept T HG LEU 71 - HB2 LEU 61 11.111% * 17.3467% (0.29 1.0 10.00 0.98 1.95) = 17.347% kept QG2 ILE 79 - HB2 LEU 61 11.111% * 0.0257% (0.21 1.0 1.00 0.02 0.02) = 0.026% QG2 VAL 84 - HB2 LEU 61 11.111% * 0.0234% (0.19 1.0 1.00 0.02 0.02) = 0.023% QD2 LEU 7 - HB2 LEU 61 11.111% * 0.0174% (0.14 1.0 1.00 0.02 0.02) = 0.017% QG2 VAL 39 - HB2 LEU 61 11.111% * 0.0124% (0.10 1.0 1.00 0.02 0.02) = 0.012% QG2 ILE 9 - HB2 LEU 61 11.111% * 0.0109% (0.09 1.0 1.00 0.02 0.02) = 0.011% QG1 VAL 84 - HB2 LEU 61 11.111% * 0.0096% (0.08 1.0 1.00 0.02 0.02) = 0.010% Peak 558 (1.54, 1.54, 26.98 ppm): 1 diagonal assignment: * HG LEU 61 - HG LEU 61 (0.99) kept Peak 559 (0.81, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD2 LEU 61 - QD2 LEU 61 Peak unassigned. Peak 560 (1.25, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 561 (1.55, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 562 (4.65, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 563 (0.75, 0.75, 25.04 ppm): 1 diagonal assignment: * QD1 LEU 61 - QD1 LEU 61 (0.94) kept Peak 564 (0.82, 0.75, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.899, support = 4.36, residual support = 121.9: O QD2 LEU 61 - QD1 LEU 61 12.500% * 93.8772% (0.93 10.0 4.53 129.21) = 93.877% kept QD2 LEU 28 - QD1 LEU 61 12.500% * 3.8941% (0.35 1.0 2.19 15.20) = 3.894% kept HG LEU 71 - QD1 LEU 61 12.500% * 2.1004% (0.49 1.0 0.84 1.95) = 2.100% kept QG2 ILE 79 - QD1 LEU 61 12.500% * 0.0355% (0.35 1.0 0.02 0.02) = 0.036% QG2 VAL 84 - QD1 LEU 61 12.500% * 0.0323% (0.32 1.0 0.02 0.02) = 0.032% QD2 LEU 7 - QD1 LEU 61 12.500% * 0.0292% (0.29 1.0 0.02 0.02) = 0.029% QG2 VAL 39 - QD1 LEU 61 12.500% * 0.0166% (0.16 1.0 0.02 0.02) = 0.017% QG2 ILE 9 - QD1 LEU 61 12.500% * 0.0146% (0.15 1.0 0.02 0.02) = 0.015% Peak 565 (1.24, 0.75, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.906, support = 5.02, residual support = 120.3: O T HB3 LEU 61 - QD1 LEU 61 20.000% * 93.0373% (0.93 10.0 10.00 5.28 129.21) = 93.037% kept QG2 THR 10 - QD1 LEU 61 20.000% * 5.0556% (0.62 1.0 1.00 1.63 0.72) = 5.056% kept HG LEU 50 - QD1 LEU 61 20.000% * 1.8045% (0.39 1.0 1.00 0.94 2.52) = 1.805% kept HG LEU 31 - QD1 LEU 61 20.000% * 0.0569% (0.57 1.0 1.00 0.02 0.02) = 0.057% QG2 THR 85 - QD1 LEU 61 20.000% * 0.0457% (0.46 1.0 1.00 0.02 0.02) = 0.046% Peak 566 (1.55, 0.75, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.871, support = 4.83, residual support = 116.7: O HG LEU 61 - QD1 LEU 61 11.111% * 90.2382% (0.89 10.0 5.21 129.21) = 90.238% kept QG2 THR 10 - QD1 LEU 61 11.111% * 6.6962% (0.81 1.0 1.63 0.72) = 6.696% kept HB3 LYS+ 58 - QD1 LEU 61 11.111% * 2.4685% (0.57 1.0 0.86 0.14) = 2.468% kept HD3 LYS+ 20 - QD1 LEU 61 11.111% * 0.3554% (0.89 1.0 0.08 0.02) = 0.355% HB3 LYS+ 69 - QD1 LEU 61 11.111% * 0.0945% (0.93 1.0 0.02 0.49) = 0.095% QD LYS+ 69 - QD1 LEU 61 11.111% * 0.0729% (0.72 1.0 0.02 0.49) = 0.073% QD LYS+ 118 - QD1 LEU 61 11.111% * 0.0358% (0.35 1.0 0.02 0.02) = 0.036% HG3 LYS+ 34 - QD1 LEU 61 11.111% * 0.0238% (0.23 1.0 0.02 0.02) = 0.024% QD LYS+ 21 - QD1 LEU 61 11.111% * 0.0147% (0.15 1.0 0.02 0.02) = 0.015% Peak 567 (1.77, 0.75, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.906, support = 5.03, residual support = 122.4: O T HB2 LEU 61 - QD1 LEU 61 9.091% * 94.7514% (0.94 10.0 10.00 5.26 129.21) = 94.751% kept HB3 LYS+ 58 - QD1 LEU 61 9.091% * 2.0744% (0.48 1.0 1.00 0.86 0.14) = 2.074% kept QG2 THR 10 - QD1 LEU 61 9.091% * 2.0560% (0.25 1.0 1.00 1.63 0.72) = 2.056% kept HD2 LYS+ 20 - QD1 LEU 61 9.091% * 0.8133% (0.89 1.0 1.00 0.18 0.02) = 0.813% HB3 LYS+ 66 - QD1 LEU 61 9.091% * 0.0875% (0.87 1.0 1.00 0.02 0.02) = 0.087% QB GLU- 3 - QD1 LEU 61 9.091% * 0.0651% (0.65 1.0 1.00 0.02 0.02) = 0.065% QD1 LEU 71 - QD1 LEU 61 9.091% * 0.0425% (0.42 1.0 1.00 0.02 1.95) = 0.042% QB LYS+ 109 - QD1 LEU 61 9.091% * 0.0390% (0.39 1.0 1.00 0.02 0.02) = 0.039% QB ARG+ 78 - QD1 LEU 61 9.091% * 0.0356% (0.35 1.0 1.00 0.02 1.88) = 0.036% HB3 LEU 71 - QD1 LEU 61 9.091% * 0.0188% (0.19 1.0 1.00 0.02 1.95) = 0.019% HD2 LYS+ 34 - QD1 LEU 61 9.091% * 0.0166% (0.16 1.0 1.00 0.02 0.02) = 0.017% Peak 568 (4.25, 4.25, 55.78 ppm): 3 diagonal assignments: * HA LEU 71 - HA LEU 71 (0.30) kept HA MET 26 - HA MET 26 (0.25) kept HA LEU 35 - HA LEU 35 (0.15) kept Peak 569 (1.05, 4.25, 55.78 ppm): 12 chemical-shift based assignments, quality = 0.275, support = 3.95, residual support = 89.1: T QD2 LEU 71 - HA LEU 71 8.333% * 67.8611% (0.27 10.00 5.46 130.53) = 67.861% kept T QD2 LEU 71 - HA LEU 35 8.333% * 25.2976% (0.30 10.00 0.67 1.60) = 25.298% kept HB3 LEU 50 - HA LEU 35 8.333% * 3.4975% (0.30 1.00 0.93 0.46) = 3.497% kept QG2 THR 10 - HA LEU 71 8.333% * 1.8138% (0.06 1.00 2.57 6.52) = 1.814% kept T QD2 LEU 71 - HA MET 26 8.333% * 0.6010% (0.24 10.00 0.02 0.02) = 0.601% QG2 THR 10 - HA LEU 35 8.333% * 0.5046% (0.06 1.00 0.65 0.02) = 0.505% HB3 LEU 50 - HA LEU 71 8.333% * 0.2667% (0.27 1.00 0.08 0.18) = 0.267% HB3 LEU 50 - HA MET 26 8.333% * 0.0601% (0.24 1.00 0.02 0.86) = 0.060% QB ALA 81 - HA LEU 35 8.333% * 0.0315% (0.13 1.00 0.02 0.02) = 0.031% QB ALA 81 - HA LEU 71 8.333% * 0.0284% (0.11 1.00 0.02 0.02) = 0.028% QB ALA 81 - HA MET 26 8.333% * 0.0252% (0.10 1.00 0.02 0.02) = 0.025% QG2 THR 10 - HA MET 26 8.333% * 0.0125% (0.05 1.00 0.02 0.02) = 0.012% Peak 570 (1.94, 1.94, 42.84 ppm): 1 diagonal assignment: * HB2 LEU 71 - HB2 LEU 71 (0.96) kept Peak 571 (1.75, 1.75, 42.84 ppm): 1 diagonal assignment: * HB3 LEU 71 - HB3 LEU 71 (0.96) kept Peak 572 (1.05, 1.75, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.914, support = 5.92, residual support = 125.5: O T QD2 LEU 71 - HB3 LEU 71 25.000% * 95.9799% (0.95 10.0 10.00 6.09 130.53) = 95.980% kept QG2 THR 10 - HB3 LEU 71 25.000% * 2.6139% (0.19 1.0 1.00 2.77 6.52) = 2.614% kept HB3 LEU 50 - HB3 LEU 71 25.000% * 0.7698% (0.95 1.0 1.00 0.16 0.18) = 0.770% QB ALA 81 - HB3 LEU 71 25.000% * 0.6365% (0.54 1.0 1.00 0.23 0.02) = 0.636% Peak 573 (0.83, 1.75, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.857, support = 5.38, residual support = 114.4: O T HG LEU 71 - HB3 LEU 71 10.000% * 87.4823% (0.94 10.0 10.00 6.01 130.53) = 87.482% kept T QD2 LEU 37 - HB3 LEU 71 10.000% * 8.8899% (0.19 1.0 10.00 1.01 0.02) = 8.890% kept QG2 VAL 39 - HB3 LEU 71 10.000% * 3.2494% (0.62 1.0 1.00 1.13 7.59) = 3.249% kept QG2 ILE 79 - HB3 LEU 71 10.000% * 0.0800% (0.86 1.0 1.00 0.02 0.29) = 0.080% QG2 VAL 84 - HB3 LEU 71 10.000% * 0.0774% (0.83 1.0 1.00 0.02 0.02) = 0.077% QG2 ILE 9 - HB3 LEU 71 10.000% * 0.0541% (0.58 1.0 1.00 0.02 0.18) = 0.054% QG1 VAL 84 - HB3 LEU 71 10.000% * 0.0505% (0.54 1.0 1.00 0.02 0.02) = 0.051% QD2 LEU 61 - HB3 LEU 71 10.000% * 0.0505% (0.54 1.0 1.00 0.02 1.95) = 0.051% QD1 ILE 9 - HB3 LEU 71 10.000% * 0.0434% (0.47 1.0 1.00 0.02 0.18) = 0.043% QD1 LEU 68 - HB3 LEU 71 10.000% * 0.0223% (0.24 1.0 1.00 0.02 5.21) = 0.022% Peak 574 (1.75, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.893, support = 4.73, residual support = 126.4: O T HB3 LEU 71 - HB2 LEU 71 11.111% * 50.0714% (0.95 10.0 10.00 5.02 130.53) = 50.071% kept O QD1 LEU 71 - HB2 LEU 71 11.111% * 46.6344% (0.88 10.0 1.00 4.60 130.53) = 46.634% kept QG2 THR 10 - HB2 LEU 71 11.111% * 2.3800% (0.31 1.0 1.00 2.94 6.52) = 2.380% kept QB ARG+ 78 - HB2 LEU 71 11.111% * 0.5079% (0.92 1.0 1.00 0.21 1.06) = 0.508% HD2 LYS+ 34 - HB2 LEU 71 11.111% * 0.2692% (0.94 1.0 1.00 0.11 0.02) = 0.269% QB LYS+ 109 - HB2 LEU 71 11.111% * 0.0478% (0.90 1.0 1.00 0.02 0.02) = 0.048% HB2 LEU 37 - HB2 LEU 71 11.111% * 0.0438% (0.83 1.0 1.00 0.02 0.02) = 0.044% HB3 LYS+ 58 - HB2 LEU 71 11.111% * 0.0330% (0.62 1.0 1.00 0.02 0.12) = 0.033% HB2 LEU 61 - HB2 LEU 71 11.111% * 0.0126% (0.24 1.0 1.00 0.02 1.95) = 0.013% Peak 575 (1.06, 1.94, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.925, support = 6.23, residual support = 126.0: O T QD2 LEU 71 - HB2 LEU 71 25.000% * 96.4070% (0.95 10.0 10.00 6.38 130.53) = 96.407% kept QG2 THR 10 - HB2 LEU 71 25.000% * 2.8365% (0.19 1.0 1.00 2.94 6.52) = 2.836% kept HB3 LEU 50 - HB2 LEU 71 25.000% * 0.3789% (0.95 1.0 1.00 0.08 0.18) = 0.379% QB ALA 81 - HB2 LEU 71 25.000% * 0.3776% (0.66 1.0 1.00 0.11 0.02) = 0.378% Peak 576 (0.83, 1.94, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.925, support = 6.16, residual support = 126.8: O T HG LEU 71 - HB2 LEU 71 10.000% * 96.9706% (0.94 10.0 10.00 6.33 130.53) = 96.971% kept QG2 VAL 39 - HB2 LEU 71 10.000% * 2.5905% (0.62 1.0 1.00 0.81 7.59) = 2.590% kept QG2 ILE 79 - HB2 LEU 71 10.000% * 0.0887% (0.86 1.0 1.00 0.02 0.29) = 0.089% QG2 VAL 84 - HB2 LEU 71 10.000% * 0.0858% (0.83 1.0 1.00 0.02 0.02) = 0.086% QG2 ILE 9 - HB2 LEU 71 10.000% * 0.0600% (0.58 1.0 1.00 0.02 0.18) = 0.060% QG1 VAL 84 - HB2 LEU 71 10.000% * 0.0560% (0.54 1.0 1.00 0.02 0.02) = 0.056% QD2 LEU 61 - HB2 LEU 71 10.000% * 0.0560% (0.54 1.0 1.00 0.02 1.95) = 0.056% QD1 ILE 9 - HB2 LEU 71 10.000% * 0.0482% (0.47 1.0 1.00 0.02 0.18) = 0.048% QD1 LEU 68 - HB2 LEU 71 10.000% * 0.0247% (0.24 1.0 1.00 0.02 5.21) = 0.025% QD2 LEU 37 - HB2 LEU 71 10.000% * 0.0196% (0.19 1.0 1.00 0.02 0.02) = 0.020% Peak 577 (1.94, 1.75, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.939, support = 4.91, residual support = 127.3: O T HB2 LEU 71 - HB3 LEU 71 14.286% * 97.4710% (0.95 10.0 10.00 5.02 130.53) = 97.471% kept HB2 MET 46 - HB3 LEU 71 14.286% * 1.2403% (0.50 1.0 1.00 0.48 2.65) = 1.240% kept HB3 GLU- 36 - HB3 LEU 71 14.286% * 1.1268% (0.24 1.0 1.00 0.93 0.74) = 1.127% kept HB3 GLU- 19 - HB3 LEU 71 14.286% * 0.0816% (0.80 1.0 1.00 0.02 0.02) = 0.082% HB3 GLN 56 - HB3 LEU 71 14.286% * 0.0367% (0.36 1.0 1.00 0.02 0.85) = 0.037% HG3 PRO 23 - HB3 LEU 71 14.286% * 0.0244% (0.24 1.0 1.00 0.02 0.02) = 0.024% QB GLU- 94 - HB3 LEU 71 14.286% * 0.0193% (0.19 1.0 1.00 0.02 0.02) = 0.019% Peak 578 (4.25, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 5.17, residual support = 127.9: O HA LEU 71 - HB2 LEU 71 11.111% * 97.9495% (0.88 10.0 5.27 130.53) = 97.950% kept HA LEU 35 - HB2 LEU 71 11.111% * 0.9221% (0.36 1.0 0.46 1.60) = 0.922% HA GLU- 94 - HB2 LEU 71 11.111% * 0.8387% (0.92 1.0 0.16 0.02) = 0.839% HA MET 26 - HB2 LEU 71 11.111% * 0.1024% (0.92 1.0 0.02 0.02) = 0.102% HA GLU- 101 - HB2 LEU 71 11.111% * 0.0729% (0.66 1.0 0.02 0.02) = 0.073% HA GLU- 3 - HB2 LEU 71 11.111% * 0.0398% (0.36 1.0 0.02 0.02) = 0.040% HA ALA 116 - HB2 LEU 71 11.111% * 0.0295% (0.27 1.0 0.02 0.02) = 0.030% HB THR 62 - HB2 LEU 71 11.111% * 0.0265% (0.24 1.0 0.02 4.63) = 0.026% HB THR 85 - HB2 LEU 71 11.111% * 0.0186% (0.17 1.0 0.02 0.02) = 0.019% Peak 579 (4.25, 1.75, 42.84 ppm): 8 chemical-shift based assignments, quality = 0.924, support = 4.71, residual support = 127.3: O HA LEU 71 - HB3 LEU 71 12.500% * 97.5341% (0.94 10.0 4.80 130.53) = 97.534% kept HA LEU 35 - HB3 LEU 71 12.500% * 2.1498% (0.47 1.0 0.89 1.60) = 2.150% kept HA GLU- 94 - HB3 LEU 71 12.500% * 0.0892% (0.86 1.0 0.02 0.02) = 0.089% HA MET 26 - HB3 LEU 71 12.500% * 0.0892% (0.86 1.0 0.02 0.02) = 0.089% HA GLU- 101 - HB3 LEU 71 12.500% * 0.0563% (0.54 1.0 0.02 0.02) = 0.056% HB THR 62 - HB3 LEU 71 12.500% * 0.0339% (0.33 1.0 0.02 4.63) = 0.034% HA GLU- 3 - HB3 LEU 71 12.500% * 0.0277% (0.27 1.0 0.02 0.02) = 0.028% HA ALA 116 - HB3 LEU 71 12.500% * 0.0197% (0.19 1.0 0.02 0.02) = 0.020% Peak 580 (0.83, 0.83, 28.28 ppm): 1 diagonal assignment: * HG LEU 71 - HG LEU 71 (0.99) kept Peak 581 (1.05, 0.83, 28.28 ppm): 4 chemical-shift based assignments, quality = 0.958, support = 5.86, residual support = 119.1: O T QD2 LEU 71 - HG LEU 71 25.000% * 91.1123% (0.98 10.0 10.00 6.37 130.53) = 91.112% kept T HB3 LEU 50 - HG LEU 71 25.000% * 6.3628% (0.98 1.0 10.00 0.14 0.18) = 6.363% kept QG2 THR 10 - HG LEU 71 25.000% * 1.9988% (0.19 1.0 1.00 2.23 6.52) = 1.999% kept QB ALA 81 - HG LEU 71 25.000% * 0.5261% (0.56 1.0 1.00 0.20 0.02) = 0.526% Peak 582 (1.75, 0.83, 28.28 ppm): 11 chemical-shift based assignments, quality = 0.92, support = 5.02, residual support = 124.4: O QD1 LEU 71 - HG LEU 71 9.091% * 47.5936% (0.95 10.0 1.00 4.45 130.53) = 47.594% kept O T HB3 LEU 71 - HG LEU 71 9.091% * 47.5936% (0.95 10.0 10.00 6.01 130.53) = 47.594% kept QG2 THR 10 - HG LEU 71 9.091% * 1.7405% (0.31 1.0 1.00 2.23 6.52) = 1.740% kept HB3 LYS+ 58 - HG LEU 71 9.091% * 1.1378% (0.63 1.0 1.00 0.72 0.12) = 1.138% kept QB ARG+ 78 - HG LEU 71 9.091% * 0.8196% (0.98 1.0 1.00 0.34 1.06) = 0.820% HD2 LYS+ 34 - HG LEU 71 9.091% * 0.5033% (0.93 1.0 1.00 0.22 0.02) = 0.503% T HB2 LEU 37 - HG LEU 71 9.091% * 0.3949% (0.79 1.0 10.00 0.02 0.02) = 0.395% T HB2 LEU 61 - HG LEU 71 9.091% * 0.1522% (0.30 1.0 10.00 0.02 1.95) = 0.152% QB LYS+ 109 - HG LEU 71 9.091% * 0.0483% (0.97 1.0 1.00 0.02 0.02) = 0.048% HD2 LYS+ 20 - HG LEU 71 9.091% * 0.0086% (0.17 1.0 1.00 0.02 0.02) = 0.009% HB3 LYS+ 66 - HG LEU 71 9.091% * 0.0076% (0.15 1.0 1.00 0.02 15.07) = 0.008% Peak 583 (1.94, 0.83, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.823, support = 4.93, residual support = 83.8: O T HB2 LEU 71 - HG LEU 71 14.286% * 63.4497% (0.98 10.0 10.00 6.33 130.53) = 63.450% kept T HB2 MET 46 - HG LEU 71 14.286% * 36.2430% (0.56 1.0 10.00 2.53 2.65) = 36.243% kept HB3 GLU- 19 - HG LEU 71 14.286% * 0.2387% (0.79 1.0 1.00 0.09 0.02) = 0.239% HB3 GLN 56 - HG LEU 71 14.286% * 0.0218% (0.34 1.0 1.00 0.02 0.85) = 0.022% HB3 GLU- 36 - HG LEU 71 14.286% * 0.0178% (0.27 1.0 1.00 0.02 0.74) = 0.018% HG3 PRO 23 - HG LEU 71 14.286% * 0.0178% (0.27 1.0 1.00 0.02 0.02) = 0.018% QB GLU- 94 - HG LEU 71 14.286% * 0.0112% (0.17 1.0 1.00 0.02 0.02) = 0.011% Peak 584 (4.25, 0.83, 28.28 ppm): 8 chemical-shift based assignments, quality = 0.945, support = 5.22, residual support = 125.3: O HA LEU 71 - HG LEU 71 12.500% * 95.9090% (0.97 10.0 5.40 130.53) = 95.909% kept HA LEU 35 - HG LEU 71 12.500% * 2.5445% (0.48 1.0 1.07 1.60) = 2.544% kept HB THR 62 - HG LEU 71 12.500% * 1.2690% (0.34 1.0 0.76 4.63) = 1.269% kept HA GLU- 94 - HG LEU 71 12.500% * 0.0878% (0.89 1.0 0.02 0.02) = 0.088% HA MET 26 - HG LEU 71 12.500% * 0.0878% (0.89 1.0 0.02 0.02) = 0.088% HA GLU- 101 - HG LEU 71 12.500% * 0.0554% (0.56 1.0 0.02 0.02) = 0.055% HA GLU- 3 - HG LEU 71 12.500% * 0.0272% (0.27 1.0 0.02 0.02) = 0.027% HA ALA 116 - HG LEU 71 12.500% * 0.0194% (0.20 1.0 0.02 0.02) = 0.019% Peak 585 (1.06, 1.06, 23.75 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (0.99) kept Peak 586 (0.83, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.93, support = 5.89, residual support = 119.5: O T HG LEU 71 - QD2 LEU 71 10.000% * 91.4644% (0.98 10.0 10.00 6.37 130.53) = 91.464% kept QD2 LEU 61 - QD2 LEU 71 10.000% * 2.3293% (0.52 1.0 1.00 0.96 1.95) = 2.329% kept QG2 ILE 9 - QD2 LEU 71 10.000% * 1.9784% (0.64 1.0 1.00 0.66 0.18) = 1.978% kept QD1 LEU 68 - QD2 LEU 71 10.000% * 1.5613% (0.27 1.0 1.00 1.22 5.21) = 1.561% kept QD1 ILE 9 - QD2 LEU 71 10.000% * 1.5224% (0.52 1.0 1.00 0.63 0.18) = 1.522% kept QG2 VAL 39 - QD2 LEU 71 10.000% * 0.8997% (0.68 1.0 1.00 0.28 7.59) = 0.900% QG2 ILE 79 - QD2 LEU 71 10.000% * 0.0852% (0.91 1.0 1.00 0.02 0.29) = 0.085% QG2 VAL 84 - QD2 LEU 71 10.000% * 0.0828% (0.88 1.0 1.00 0.02 0.02) = 0.083% QG1 VAL 84 - QD2 LEU 71 10.000% * 0.0560% (0.60 1.0 1.00 0.02 0.02) = 0.056% QD2 LEU 37 - QD2 LEU 71 10.000% * 0.0205% (0.22 1.0 1.00 0.02 0.02) = 0.021% Peak 587 (1.75, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.927, support = 5.19, residual support = 124.0: O T HB3 LEU 71 - QD2 LEU 71 10.000% * 48.2804% (0.97 10.0 10.00 6.09 130.53) = 48.280% kept O QD1 LEU 71 - QD2 LEU 71 10.000% * 46.5939% (0.93 10.0 1.00 4.59 130.53) = 46.594% kept QG2 THR 10 - QD2 LEU 71 10.000% * 2.7546% (0.31 1.0 1.00 3.51 6.52) = 2.755% kept HB3 LYS+ 58 - QD2 LEU 71 10.000% * 1.1996% (0.64 1.0 1.00 0.75 0.12) = 1.200% kept HD2 LYS+ 34 - QD2 LEU 71 10.000% * 1.0132% (0.95 1.0 1.00 0.43 0.02) = 1.013% kept QB ARG+ 78 - QD2 LEU 71 10.000% * 0.0483% (0.97 1.0 1.00 0.02 1.06) = 0.048% QB LYS+ 109 - QD2 LEU 71 10.000% * 0.0475% (0.95 1.0 1.00 0.02 0.02) = 0.048% HB2 LEU 37 - QD2 LEU 71 10.000% * 0.0411% (0.82 1.0 1.00 0.02 0.02) = 0.041% HB2 LEU 61 - QD2 LEU 71 10.000% * 0.0137% (0.27 1.0 1.00 0.02 1.95) = 0.014% HD2 LYS+ 20 - QD2 LEU 71 10.000% * 0.0076% (0.15 1.0 1.00 0.02 0.02) = 0.008% Peak 588 (1.93, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.671, support = 5.39, residual support = 90.2: O T HB2 LEU 71 - QD2 LEU 71 14.286% * 65.3463% (0.82 10.0 10.00 6.38 130.53) = 65.346% kept T HB2 LYS+ 66 - QD2 LEU 71 14.286% * 32.1628% (0.41 1.0 10.00 3.73 15.07) = 32.163% kept HB2 MET 46 - QD2 LEU 71 14.286% * 1.3177% (0.20 1.0 1.00 1.70 2.65) = 1.318% kept HB3 LYS+ 33 - QD2 LEU 71 14.286% * 0.9942% (0.22 1.0 1.00 1.14 2.87) = 0.994% HB3 GLU- 19 - QD2 LEU 71 14.286% * 0.0781% (0.98 1.0 1.00 0.02 0.02) = 0.078% HB3 GLN 56 - QD2 LEU 71 14.286% * 0.0598% (0.75 1.0 1.00 0.02 0.85) = 0.060% QB GLU- 94 - QD2 LEU 71 14.286% * 0.0412% (0.52 1.0 1.00 0.02 0.02) = 0.041% Peak 590 (4.25, 1.06, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.798, support = 4.78, residual support = 111.9: T HA LEU 71 - QD2 LEU 71 11.111% * 85.5539% (0.88 10.00 5.46 130.53) = 85.554% kept T HA LEU 35 - QD2 LEU 71 11.111% * 10.9386% (0.34 10.00 0.67 1.60) = 10.939% kept HB THR 62 - QD2 LEU 71 11.111% * 2.0406% (0.22 1.00 1.92 4.63) = 2.041% kept T HA MET 26 - QD2 LEU 71 11.111% * 0.9351% (0.97 10.00 0.02 0.02) = 0.935% HA GLU- 94 - QD2 LEU 71 11.111% * 0.3750% (0.97 1.00 0.08 0.02) = 0.375% HA GLU- 101 - QD2 LEU 71 11.111% * 0.0693% (0.72 1.00 0.02 0.02) = 0.069% HA GLU- 3 - QD2 LEU 71 11.111% * 0.0392% (0.41 1.00 0.02 0.02) = 0.039% HA ALA 116 - QD2 LEU 71 11.111% * 0.0294% (0.30 1.00 0.02 0.02) = 0.029% HB THR 85 - QD2 LEU 71 11.111% * 0.0189% (0.20 1.00 0.02 0.02) = 0.019% Peak 591 (1.76, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 71 - QD1 LEU 71 Peak unassigned. Peak 592 (1.06, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 593 (0.83, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 594 (4.25, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 595 (3.87, 3.87, 58.37 ppm): 1 diagonal assignment: * HA LEU 68 - HA LEU 68 (0.60) kept Peak 596 (0.85, 3.87, 58.37 ppm): 12 chemical-shift based assignments, quality = 0.494, support = 4.38, residual support = 38.1: T QD1 LEU 50 - HA LEU 68 8.333% * 55.5928% (0.55 10.00 4.03 21.80) = 55.593% kept T HG LEU 71 - HA LEU 68 8.333% * 23.6821% (0.23 10.00 4.48 5.21) = 23.682% kept QD1 LEU 68 - HA LEU 68 8.333% * 19.3492% (0.69 1.00 5.57 128.03) = 19.349% kept T QG2 VAL 39 - HA LEU 68 8.333% * 0.5306% (0.52 10.00 0.02 0.02) = 0.531% QD2 LEU 37 - HA LEU 68 8.333% * 0.3270% (0.68 1.00 0.10 0.02) = 0.327% QD1 ILE 9 - HA LEU 68 8.333% * 0.2830% (0.62 1.00 0.09 0.02) = 0.283% QG1 VAL 84 - HA LEU 68 8.333% * 0.0580% (0.57 1.00 0.02 0.02) = 0.058% QG2 ILE 9 - HA LEU 68 8.333% * 0.0556% (0.55 1.00 0.02 0.02) = 0.056% QD1 LEU 7 - HA LEU 68 8.333% * 0.0393% (0.39 1.00 0.02 0.02) = 0.039% QG2 VAL 84 - HA LEU 68 8.333% * 0.0365% (0.36 1.00 0.02 0.02) = 0.037% QG2 ILE 79 - HA LEU 68 8.333% * 0.0338% (0.33 1.00 0.02 0.02) = 0.034% QG1 VAL 114 - HA LEU 68 8.333% * 0.0122% (0.12 1.00 0.02 0.02) = 0.012% Peak 597 (0.60, 3.87, 58.37 ppm): 3 chemical-shift based assignments, quality = 0.64, support = 5.05, residual support = 118.2: T QD2 LEU 68 - HA LEU 68 33.333% * 91.9892% (0.65 10.00 5.36 128.03) = 91.989% kept QD1 LEU 35 - HA LEU 68 33.333% * 6.0176% (0.67 1.00 1.26 1.00) = 6.018% kept QB ALA 24 - HA LEU 68 33.333% * 1.9932% (0.15 1.00 1.84 20.11) = 1.993% kept Peak 598 (1.12, 3.87, 58.37 ppm): 9 chemical-shift based assignments, quality = 0.572, support = 5.2, residual support = 121.1: O T HB3 LEU 68 - HA LEU 68 11.111% * 94.5512% (0.60 10.0 10.00 5.40 128.03) = 94.551% kept QG2 THR 10 - HA LEU 68 11.111% * 4.0975% (0.23 1.0 1.00 2.28 1.56) = 4.097% kept QG2 THR 14 - HA LEU 68 11.111% * 0.9048% (0.65 1.0 1.00 0.18 0.02) = 0.905% HB3 LYS+ 20 - HA LEU 68 11.111% * 0.1090% (0.69 1.0 1.00 0.02 0.41) = 0.109% QG2 THR 2 - HA LEU 68 11.111% * 0.1052% (0.66 1.0 1.00 0.02 0.02) = 0.105% HG3 ARG+ 78 - HA LEU 68 11.111% * 0.0946% (0.60 1.0 1.00 0.02 0.02) = 0.095% HG3 LYS+ 20 - HA LEU 68 11.111% * 0.0617% (0.39 1.0 1.00 0.02 0.41) = 0.062% QG2 THR 11 - HA LEU 68 11.111% * 0.0489% (0.31 1.0 1.00 0.02 0.44) = 0.049% HG3 LYS+ 32 - HA LEU 68 11.111% * 0.0272% (0.17 1.0 1.00 0.02 0.02) = 0.027% Peak 599 (2.19, 3.87, 58.37 ppm): 13 chemical-shift based assignments, quality = 0.676, support = 5.25, residual support = 127.5: O T HB2 LEU 68 - HA LEU 68 7.692% * 50.2881% (0.69 10.0 10.00 5.38 128.03) = 50.288% kept O T HG LEU 68 - HA LEU 68 7.692% * 49.2923% (0.67 10.0 10.00 5.16 128.03) = 49.292% kept HG3 GLU- 19 - HA LEU 68 7.692% * 0.0503% (0.69 1.0 1.00 0.02 0.02) = 0.050% QG GLU- 89 - HA LEU 68 7.692% * 0.0493% (0.67 1.0 1.00 0.02 1.18) = 0.049% HB2 MET 26 - HA LEU 68 7.692% * 0.0493% (0.67 1.0 1.00 0.02 9.33) = 0.049% QG GLU- 101 - HA LEU 68 7.692% * 0.0493% (0.67 1.0 1.00 0.02 0.02) = 0.049% HG3 GLU- 3 - HA LEU 68 7.692% * 0.0476% (0.65 1.0 1.00 0.02 0.02) = 0.048% HG2 GLU- 3 - HA LEU 68 7.692% * 0.0476% (0.65 1.0 1.00 0.02 0.02) = 0.048% QG GLU- 98 - HA LEU 68 7.692% * 0.0476% (0.65 1.0 1.00 0.02 0.02) = 0.048% HB2 GLU- 36 - HA LEU 68 7.692% * 0.0305% (0.42 1.0 1.00 0.02 0.63) = 0.031% HG3 GLU- 36 - HA LEU 68 7.692% * 0.0225% (0.31 1.0 1.00 0.02 0.63) = 0.023% HB ILE 48 - HA LEU 68 7.692% * 0.0189% (0.26 1.0 1.00 0.02 0.02) = 0.019% HG2 PRO 23 - HA LEU 68 7.692% * 0.0068% (0.09 1.0 1.00 0.02 0.15) = 0.007% Peak 600 (2.19, 2.19, 26.01 ppm): 1 diagonal assignment: * HG LEU 68 - HG LEU 68 (0.61) kept Peak 601 (3.87, 2.19, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.577, support = 4.83, residual support = 114.5: O T HA LEU 68 - HG LEU 68 10.000% * 86.7564% (0.58 10.0 10.00 5.16 128.03) = 86.756% kept HB3 SER 67 - HG LEU 68 10.000% * 12.7223% (0.60 1.0 1.00 2.80 27.19) = 12.722% kept HA1 GLY 108 - HG LEU 68 10.000% * 0.0917% (0.61 1.0 1.00 0.02 0.02) = 0.092% HB3 SER 45 - HG LEU 68 10.000% * 0.0868% (0.58 1.0 1.00 0.02 0.02) = 0.087% HA VAL 39 - HG LEU 68 10.000% * 0.0868% (0.58 1.0 1.00 0.02 0.02) = 0.087% QB SER 95 - HG LEU 68 10.000% * 0.0823% (0.55 1.0 1.00 0.02 0.02) = 0.082% HB THR 41 - HG LEU 68 10.000% * 0.0823% (0.55 1.0 1.00 0.02 0.02) = 0.082% HA LYS+ 33 - HG LEU 68 10.000% * 0.0411% (0.27 1.0 1.00 0.02 0.02) = 0.041% HA VAL 38 - HG LEU 68 10.000% * 0.0344% (0.23 1.0 1.00 0.02 0.02) = 0.034% HD2 PRO 17 - HG LEU 68 10.000% * 0.0161% (0.11 1.0 1.00 0.02 0.14) = 0.016% Peak 603 (3.87, 0.85, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.454, support = 3.51, residual support = 18.4: T HA LEU 68 - QD1 LEU 50 10.000% * 84.3869% (0.46 10.00 4.03 21.80) = 84.387% kept T HA VAL 39 - QD1 LEU 50 10.000% * 7.2546% (0.46 10.00 0.17 0.02) = 7.255% kept HB3 SER 67 - QD1 LEU 50 10.000% * 6.4654% (0.48 1.00 1.46 0.43) = 6.465% kept HA LYS+ 33 - QD1 LEU 50 10.000% * 0.9027% (0.22 1.00 0.45 0.02) = 0.903% HB THR 41 - QD1 LEU 50 10.000% * 0.6878% (0.44 1.00 0.17 0.02) = 0.688% HA1 GLY 108 - QD1 LEU 50 10.000% * 0.0892% (0.49 1.00 0.02 0.02) = 0.089% HB3 SER 45 - QD1 LEU 50 10.000% * 0.0844% (0.46 1.00 0.02 0.02) = 0.084% QB SER 95 - QD1 LEU 50 10.000% * 0.0800% (0.44 1.00 0.02 0.02) = 0.080% HA VAL 38 - QD1 LEU 50 10.000% * 0.0335% (0.18 1.00 0.02 0.02) = 0.033% HD2 PRO 17 - QD1 LEU 50 10.000% * 0.0156% (0.09 1.00 0.02 0.02) = 0.016% Peak 604 (2.19, 0.85, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.436, support = 3.75, residual support = 17.5: T HG LEU 68 - QD1 LEU 50 7.143% * 40.0543% (0.46 10.00 4.50 21.80) = 40.054% kept T HB2 LEU 68 - QD1 LEU 50 7.143% * 36.7291% (0.42 10.00 4.58 21.80) = 36.729% kept T HB2 MET 26 - QD1 LEU 50 7.143% * 18.7593% (0.46 10.00 0.94 0.86) = 18.759% kept HG3 GLU- 36 - QD1 LEU 50 7.143% * 1.5519% (0.37 1.00 0.96 0.44) = 1.552% kept HG2 PRO 23 - QD1 LEU 50 7.143% * 1.4586% (0.17 1.00 2.02 0.33) = 1.459% kept HG2 GLN 49 - QD1 LEU 50 7.143% * 1.2061% (0.09 1.00 3.25 51.48) = 1.206% kept HG3 GLU- 3 - QD1 LEU 50 7.143% * 0.0415% (0.48 1.00 0.02 0.02) = 0.042% HG2 GLU- 3 - QD1 LEU 50 7.143% * 0.0415% (0.48 1.00 0.02 0.02) = 0.042% QG GLU- 89 - QD1 LEU 50 7.143% * 0.0401% (0.46 1.00 0.02 0.02) = 0.040% HG3 GLU- 19 - QD1 LEU 50 7.143% * 0.0367% (0.42 1.00 0.02 0.02) = 0.037% QG GLU- 101 - QD1 LEU 50 7.143% * 0.0324% (0.37 1.00 0.02 0.02) = 0.032% QG GLU- 98 - QD1 LEU 50 7.143% * 0.0291% (0.34 1.00 0.02 0.02) = 0.029% HB2 GLU- 36 - QD1 LEU 50 7.143% * 0.0131% (0.15 1.00 0.02 0.44) = 0.013% HB ILE 48 - QD1 LEU 50 7.143% * 0.0065% (0.08 1.00 0.02 3.60) = 0.007% Peak 605 (1.12, 2.19, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.526, support = 5.41, residual support = 120.9: O T HB3 LEU 68 - HG LEU 68 11.111% * 94.3554% (0.55 10.0 10.00 5.67 128.03) = 94.355% kept QG2 THR 10 - HG LEU 68 11.111% * 2.6156% (0.20 1.0 1.00 1.50 1.56) = 2.616% kept QG2 THR 11 - HG LEU 68 11.111% * 1.3626% (0.25 1.0 1.00 0.63 0.44) = 1.363% kept HG3 LYS+ 32 - HG LEU 68 11.111% * 1.2071% (0.14 1.0 1.00 1.03 0.02) = 1.207% kept HB3 LYS+ 20 - HG LEU 68 11.111% * 0.1050% (0.61 1.0 1.00 0.02 0.41) = 0.105% QG2 THR 2 - HG LEU 68 11.111% * 0.1031% (0.60 1.0 1.00 0.02 0.02) = 0.103% QG2 THR 14 - HG LEU 68 11.111% * 0.1015% (0.59 1.0 1.00 0.02 0.02) = 0.102% HG3 ARG+ 78 - HG LEU 68 11.111% * 0.0944% (0.55 1.0 1.00 0.02 0.02) = 0.094% HG3 LYS+ 20 - HG LEU 68 11.111% * 0.0554% (0.32 1.0 1.00 0.02 0.41) = 0.055% Peak 606 (0.86, 2.19, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.557, support = 4.49, residual support = 76.5: O QD1 LEU 68 - HG LEU 68 8.333% * 51.9333% (0.60 10.0 1.00 4.63 128.03) = 51.933% kept T QD1 LEU 50 - HG LEU 68 8.333% * 45.4507% (0.53 1.0 10.00 4.50 21.80) = 45.451% kept HG LEU 71 - HG LEU 68 8.333% * 1.6668% (0.17 1.0 1.00 2.29 5.21) = 1.667% kept QD2 LEU 37 - HG LEU 68 8.333% * 0.7008% (0.61 1.0 1.00 0.27 0.02) = 0.701% QD1 ILE 9 - HG LEU 68 8.333% * 0.0438% (0.51 1.0 1.00 0.02 0.02) = 0.044% QG1 VAL 84 - HG LEU 68 8.333% * 0.0400% (0.47 1.0 1.00 0.02 0.02) = 0.040% QG2 ILE 9 - HG LEU 68 8.333% * 0.0380% (0.44 1.0 1.00 0.02 0.02) = 0.038% QG2 VAL 39 - HG LEU 68 8.333% * 0.0360% (0.42 1.0 1.00 0.02 0.02) = 0.036% QD1 LEU 7 - HG LEU 68 8.333% * 0.0339% (0.39 1.0 1.00 0.02 0.02) = 0.034% QG2 VAL 84 - HG LEU 68 8.333% * 0.0235% (0.27 1.0 1.00 0.02 0.02) = 0.023% QG2 ILE 79 - HG LEU 68 8.333% * 0.0215% (0.25 1.0 1.00 0.02 0.02) = 0.022% QG1 VAL 114 - HG LEU 68 8.333% * 0.0117% (0.14 1.0 1.00 0.02 0.02) = 0.012% Peak 607 (0.60, 2.19, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.588, support = 5.68, residual support = 126.0: O T QD2 LEU 68 - HG LEU 68 33.333% * 98.3821% (0.59 10.0 10.00 5.77 128.03) = 98.382% kept QD1 LEU 35 - HG LEU 68 33.333% * 1.5977% (0.59 1.0 1.00 0.32 1.00) = 1.598% kept QB ALA 24 - HG LEU 68 33.333% * 0.0202% (0.12 1.0 1.00 0.02 20.11) = 0.020% Peak 608 (1.12, 0.85, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.423, support = 4.07, residual support = 18.7: T HB3 LEU 68 - QD1 LEU 50 11.111% * 85.3261% (0.44 10.00 4.49 21.80) = 85.326% kept HB3 LYS+ 20 - QD1 LEU 50 11.111% * 6.2257% (0.49 1.00 1.31 0.44) = 6.226% kept QG2 THR 10 - QD1 LEU 50 11.111% * 4.4256% (0.16 1.00 2.80 1.85) = 4.426% kept HG3 LYS+ 20 - QD1 LEU 50 11.111% * 2.7278% (0.26 1.00 1.09 0.44) = 2.728% kept HG3 ARG+ 78 - QD1 LEU 50 11.111% * 1.0495% (0.44 1.00 0.25 0.02) = 1.049% kept QG2 THR 2 - QD1 LEU 50 11.111% * 0.0933% (0.48 1.00 0.02 0.02) = 0.093% QG2 THR 14 - QD1 LEU 50 11.111% * 0.0918% (0.47 1.00 0.02 0.24) = 0.092% QG2 THR 11 - QD1 LEU 50 11.111% * 0.0391% (0.20 1.00 0.02 0.46) = 0.039% HG3 LYS+ 32 - QD1 LEU 50 11.111% * 0.0212% (0.11 1.00 0.02 4.39) = 0.021% Peak 609 (0.60, 0.85, 26.01 ppm): 3 chemical-shift based assignments, quality = 0.471, support = 3.79, residual support = 21.5: T QD2 LEU 68 - QD1 LEU 50 33.333% * 98.7852% (0.47 10.00 3.84 21.80) = 98.785% kept QD1 LEU 35 - QD1 LEU 50 33.333% * 1.1945% (0.47 1.00 0.24 0.46) = 1.195% kept QB ALA 24 - QD1 LEU 50 33.333% * 0.0203% (0.10 1.00 0.02 1.24) = 0.020% Peak 614 (0.59, 0.59, 62.58 ppm): 1 diagonal assignment: * QD2 LEU 68 - QD2 LEU 68 (1.00) kept Peak 615 (0.85, 0.59, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.861, support = 4.45, residual support = 80.6: O QD1 LEU 68 - QD2 LEU 68 9.091% * 55.8577% (0.99 10.0 1.00 5.06 128.03) = 55.858% kept T QD1 LEU 50 - QD2 LEU 68 9.091% * 40.9231% (0.73 1.0 10.00 3.84 21.80) = 40.923% kept HG LEU 71 - QD2 LEU 68 9.091% * 2.5732% (0.41 1.0 1.00 2.22 5.21) = 2.573% kept QD2 LEU 37 - QD2 LEU 68 9.091% * 0.3526% (0.97 1.0 1.00 0.13 0.02) = 0.353% QD1 ILE 9 - QD2 LEU 68 9.091% * 0.0533% (0.95 1.0 1.00 0.02 0.02) = 0.053% QG1 VAL 84 - QD2 LEU 68 9.091% * 0.0505% (0.90 1.0 1.00 0.02 0.02) = 0.051% QG2 ILE 9 - QD2 LEU 68 9.091% * 0.0489% (0.87 1.0 1.00 0.02 0.02) = 0.049% QG2 VAL 39 - QD2 LEU 68 9.091% * 0.0471% (0.84 1.0 1.00 0.02 0.02) = 0.047% QG2 VAL 84 - QD2 LEU 68 9.091% * 0.0342% (0.61 1.0 1.00 0.02 0.02) = 0.034% QG2 ILE 79 - QD2 LEU 68 9.091% * 0.0319% (0.57 1.0 1.00 0.02 0.02) = 0.032% QD1 LEU 7 - QD2 LEU 68 9.091% * 0.0274% (0.49 1.0 1.00 0.02 0.02) = 0.027% Peak 616 (1.12, 0.59, 62.58 ppm): 9 chemical-shift based assignments, quality = 0.895, support = 5.71, residual support = 122.3: O T HB3 LEU 68 - QD2 LEU 68 11.111% * 95.4486% (0.92 10.0 10.00 5.88 128.03) = 95.449% kept QG2 THR 10 - QD2 LEU 68 11.111% * 4.0401% (0.33 1.0 1.00 2.34 1.56) = 4.040% kept QG2 THR 2 - QD2 LEU 68 11.111% * 0.1025% (0.99 1.0 1.00 0.02 0.02) = 0.102% HB3 LYS+ 20 - QD2 LEU 68 11.111% * 0.1025% (0.99 1.0 1.00 0.02 0.41) = 0.102% QG2 THR 14 - QD2 LEU 68 11.111% * 0.1014% (0.98 1.0 1.00 0.02 0.02) = 0.101% HG3 ARG+ 78 - QD2 LEU 68 11.111% * 0.0954% (0.92 1.0 1.00 0.02 0.02) = 0.095% HG3 LYS+ 20 - QD2 LEU 68 11.111% * 0.0503% (0.49 1.0 1.00 0.02 0.41) = 0.050% QG2 THR 11 - QD2 LEU 68 11.111% * 0.0388% (0.38 1.0 1.00 0.02 0.44) = 0.039% HG3 LYS+ 32 - QD2 LEU 68 11.111% * 0.0205% (0.20 1.0 1.00 0.02 0.02) = 0.020% Peak 617 (2.19, 0.59, 62.58 ppm): 13 chemical-shift based assignments, quality = 0.974, support = 5.71, residual support = 125.0: O T HB2 LEU 68 - QD2 LEU 68 7.692% * 49.2841% (1.00 10.0 10.00 5.90 128.03) = 49.284% kept O T HG LEU 68 - QD2 LEU 68 7.692% * 48.3083% (0.98 10.0 10.00 5.77 128.03) = 48.308% kept HB2 GLU- 36 - QD2 LEU 68 7.692% * 1.3021% (0.61 1.0 1.00 0.87 0.63) = 1.302% kept HB2 MET 26 - QD2 LEU 68 7.692% * 0.7724% (0.98 1.0 1.00 0.32 9.33) = 0.772% HG3 GLU- 19 - QD2 LEU 68 7.692% * 0.0493% (1.00 1.0 1.00 0.02 0.02) = 0.049% QG GLU- 89 - QD2 LEU 68 7.692% * 0.0483% (0.98 1.0 1.00 0.02 1.18) = 0.048% QG GLU- 101 - QD2 LEU 68 7.692% * 0.0483% (0.98 1.0 1.00 0.02 0.02) = 0.048% HG2 GLU- 3 - QD2 LEU 68 7.692% * 0.0466% (0.95 1.0 1.00 0.02 0.02) = 0.047% HG3 GLU- 3 - QD2 LEU 68 7.692% * 0.0466% (0.95 1.0 1.00 0.02 0.02) = 0.047% QG GLU- 98 - QD2 LEU 68 7.692% * 0.0466% (0.95 1.0 1.00 0.02 0.02) = 0.047% HG3 GLU- 36 - QD2 LEU 68 7.692% * 0.0221% (0.45 1.0 1.00 0.02 0.63) = 0.022% HB ILE 48 - QD2 LEU 68 7.692% * 0.0185% (0.38 1.0 1.00 0.02 0.02) = 0.018% HG2 PRO 23 - QD2 LEU 68 7.692% * 0.0067% (0.14 1.0 1.00 0.02 0.15) = 0.007% Peak 618 (3.88, 0.59, 62.58 ppm): 10 chemical-shift based assignments, quality = 0.978, support = 5.04, residual support = 112.9: T HA LEU 68 - QD2 LEU 68 10.000% * 85.1067% (0.98 10.00 5.36 128.03) = 85.107% kept HB3 SER 67 - QD2 LEU 68 10.000% * 14.4029% (1.00 1.00 3.32 27.19) = 14.403% kept HA1 GLY 108 - QD2 LEU 68 10.000% * 0.0861% (0.99 1.00 0.02 0.02) = 0.086% HB3 SER 45 - QD2 LEU 68 10.000% * 0.0851% (0.98 1.00 0.02 0.02) = 0.085% HA VAL 39 - QD2 LEU 68 10.000% * 0.0779% (0.90 1.00 0.02 0.02) = 0.078% QB SER 95 - QD2 LEU 68 10.000% * 0.0725% (0.84 1.00 0.02 0.02) = 0.073% HB THR 41 - QD2 LEU 68 10.000% * 0.0725% (0.84 1.00 0.02 0.02) = 0.073% HA LYS+ 33 - QD2 LEU 68 10.000% * 0.0457% (0.53 1.00 0.02 0.02) = 0.046% HA VAL 38 - QD2 LEU 68 10.000% * 0.0389% (0.45 1.00 0.02 0.02) = 0.039% HD2 PRO 17 - QD2 LEU 68 10.000% * 0.0118% (0.14 1.00 0.02 0.14) = 0.012% Peak 620 (1.13, 1.13, 39.93 ppm): 1 diagonal assignment: * HB3 LEU 68 - HB3 LEU 68 (0.93) kept Peak 621 (2.19, 2.19, 39.93 ppm): 1 diagonal assignment: * HB2 LEU 68 - HB2 LEU 68 (0.93) kept Peak 622 (2.19, 1.13, 39.93 ppm): 13 chemical-shift based assignments, quality = 0.902, support = 5.65, residual support = 123.8: O T HB2 LEU 68 - HB3 LEU 68 7.692% * 48.4982% (0.93 10.0 10.00 5.97 128.03) = 48.498% kept O T HG LEU 68 - HB3 LEU 68 7.692% * 48.1760% (0.93 10.0 10.00 5.67 128.03) = 48.176% kept T HG2 PRO 23 - HB3 LEU 68 7.692% * 2.9276% (0.14 1.0 10.00 0.78 0.15) = 2.928% kept HG3 GLU- 19 - HB3 LEU 68 7.692% * 0.0485% (0.93 1.0 1.00 0.02 0.02) = 0.048% QG GLU- 89 - HB3 LEU 68 7.692% * 0.0482% (0.93 1.0 1.00 0.02 1.18) = 0.048% HB2 MET 26 - HB3 LEU 68 7.692% * 0.0482% (0.93 1.0 1.00 0.02 9.33) = 0.048% HG3 GLU- 3 - HB3 LEU 68 7.692% * 0.0469% (0.90 1.0 1.00 0.02 0.02) = 0.047% HG2 GLU- 3 - HB3 LEU 68 7.692% * 0.0469% (0.90 1.0 1.00 0.02 0.02) = 0.047% QG GLU- 101 - HB3 LEU 68 7.692% * 0.0469% (0.90 1.0 1.00 0.02 0.02) = 0.047% QG GLU- 98 - HB3 LEU 68 7.692% * 0.0449% (0.86 1.0 1.00 0.02 0.02) = 0.045% HB2 GLU- 36 - HB3 LEU 68 7.692% * 0.0275% (0.53 1.0 1.00 0.02 0.63) = 0.028% HG3 GLU- 36 - HB3 LEU 68 7.692% * 0.0237% (0.45 1.0 1.00 0.02 0.63) = 0.024% HB ILE 48 - HB3 LEU 68 7.692% * 0.0166% (0.32 1.0 1.00 0.02 0.02) = 0.017% Peak 623 (0.86, 2.19, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.863, support = 4.69, residual support = 75.7: O QD1 LEU 68 - HB2 LEU 68 8.333% * 51.0767% (0.92 10.0 1.00 4.90 128.03) = 51.077% kept T QD1 LEU 50 - HB2 LEU 68 8.333% * 46.7325% (0.84 1.0 10.00 4.58 21.80) = 46.732% kept HG LEU 71 - HB2 LEU 68 8.333% * 1.7191% (0.23 1.0 1.00 2.65 5.21) = 1.719% kept QD1 ILE 9 - HB2 LEU 68 8.333% * 0.2226% (0.75 1.0 1.00 0.11 0.02) = 0.223% QD2 LEU 37 - HB2 LEU 68 8.333% * 0.0520% (0.93 1.0 1.00 0.02 0.02) = 0.052% QG1 VAL 84 - HB2 LEU 68 8.333% * 0.0378% (0.68 1.0 1.00 0.02 0.02) = 0.038% QD1 LEU 7 - HB2 LEU 68 8.333% * 0.0358% (0.64 1.0 1.00 0.02 0.02) = 0.036% QG2 ILE 9 - HB2 LEU 68 8.333% * 0.0358% (0.64 1.0 1.00 0.02 0.02) = 0.036% QG2 VAL 39 - HB2 LEU 68 8.333% * 0.0337% (0.60 1.0 1.00 0.02 0.02) = 0.034% QG2 VAL 84 - HB2 LEU 68 8.333% * 0.0214% (0.38 1.0 1.00 0.02 0.02) = 0.021% QG2 ILE 79 - HB2 LEU 68 8.333% * 0.0196% (0.35 1.0 1.00 0.02 0.02) = 0.020% QG1 VAL 114 - HB2 LEU 68 8.333% * 0.0130% (0.23 1.0 1.00 0.02 0.02) = 0.013% Peak 624 (0.60, 2.19, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.881, support = 5.72, residual support = 122.8: O T QD2 LEU 68 - HB2 LEU 68 33.333% * 95.4526% (0.90 10.0 10.00 5.90 128.03) = 95.453% kept QB ALA 24 - HB2 LEU 68 33.333% * 2.8054% (0.18 1.0 1.00 2.87 20.11) = 2.805% kept QD1 LEU 35 - HB2 LEU 68 33.333% * 1.7420% (0.90 1.0 1.00 0.36 1.00) = 1.742% kept Peak 625 (0.86, 1.13, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 4.7, residual support = 76.1: O QD1 LEU 68 - HB3 LEU 68 8.333% * 51.3544% (0.92 10.0 1.00 5.00 128.03) = 51.354% kept T QD1 LEU 50 - HB3 LEU 68 8.333% * 46.9866% (0.84 1.0 10.00 4.49 21.80) = 46.987% kept HG LEU 71 - HB3 LEU 68 8.333% * 1.3666% (0.23 1.0 1.00 2.09 5.21) = 1.367% kept QD2 LEU 37 - HB3 LEU 68 8.333% * 0.0523% (0.93 1.0 1.00 0.02 0.02) = 0.052% QD1 ILE 9 - HB3 LEU 68 8.333% * 0.0420% (0.75 1.0 1.00 0.02 0.02) = 0.042% QG1 VAL 84 - HB3 LEU 68 8.333% * 0.0380% (0.68 1.0 1.00 0.02 0.02) = 0.038% QD1 LEU 7 - HB3 LEU 68 8.333% * 0.0360% (0.64 1.0 1.00 0.02 0.02) = 0.036% QG2 ILE 9 - HB3 LEU 68 8.333% * 0.0360% (0.64 1.0 1.00 0.02 0.02) = 0.036% QG2 VAL 39 - HB3 LEU 68 8.333% * 0.0339% (0.60 1.0 1.00 0.02 0.02) = 0.034% QG2 VAL 84 - HB3 LEU 68 8.333% * 0.0215% (0.38 1.0 1.00 0.02 0.02) = 0.022% QG2 ILE 79 - HB3 LEU 68 8.333% * 0.0197% (0.35 1.0 1.00 0.02 0.02) = 0.020% QG1 VAL 114 - HB3 LEU 68 8.333% * 0.0131% (0.23 1.0 1.00 0.02 0.02) = 0.013% Peak 626 (0.60, 1.13, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.875, support = 5.7, residual support = 121.7: O T QD2 LEU 68 - HB3 LEU 68 33.333% * 94.4998% (0.90 10.0 10.00 5.88 128.03) = 94.500% kept QB ALA 24 - HB3 LEU 68 33.333% * 3.5950% (0.18 1.0 1.00 3.71 20.11) = 3.595% kept QD1 LEU 35 - HB3 LEU 68 33.333% * 1.9052% (0.90 1.0 1.00 0.40 1.00) = 1.905% kept Peak 627 (3.87, 1.13, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.843, support = 5.06, residual support = 112.0: O T HA LEU 68 - HB3 LEU 68 9.091% * 84.2143% (0.84 10.0 10.00 5.40 128.03) = 84.214% kept HB3 SER 67 - HB3 LEU 68 9.091% * 15.2372% (0.90 1.0 1.00 3.36 27.19) = 15.237% kept HA1 GLY 108 - HB3 LEU 68 9.091% * 0.0931% (0.93 1.0 1.00 0.02 0.02) = 0.093% HA VAL 39 - HB3 LEU 68 9.091% * 0.0920% (0.92 1.0 1.00 0.02 0.02) = 0.092% QB SER 95 - HB3 LEU 68 9.091% * 0.0888% (0.88 1.0 1.00 0.02 0.02) = 0.089% HB THR 41 - HB3 LEU 68 9.091% * 0.0888% (0.88 1.0 1.00 0.02 0.02) = 0.089% HB3 SER 45 - HB3 LEU 68 9.091% * 0.0842% (0.84 1.0 1.00 0.02 0.02) = 0.084% HA LYS+ 33 - HB3 LEU 68 9.091% * 0.0352% (0.35 1.0 1.00 0.02 0.02) = 0.035% HA VAL 38 - HB3 LEU 68 9.091% * 0.0290% (0.29 1.0 1.00 0.02 0.02) = 0.029% HD2 PRO 17 - HB3 LEU 68 9.091% * 0.0209% (0.21 1.0 1.00 0.02 0.14) = 0.021% QB SER 103 - HB3 LEU 68 9.091% * 0.0164% (0.16 1.0 1.00 0.02 0.02) = 0.016% Peak 628 (3.88, 2.19, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.922, support = 5.04, residual support = 114.9: O T HA LEU 68 - HB2 LEU 68 11.111% * 87.0752% (0.93 10.0 10.00 5.38 128.03) = 87.075% kept HB3 SER 67 - HB2 LEU 68 11.111% * 12.4422% (0.93 1.0 1.00 2.84 27.19) = 12.442% kept HB3 SER 45 - HB2 LEU 68 11.111% * 0.0871% (0.93 1.0 1.00 0.02 0.02) = 0.087% HA1 GLY 108 - HB2 LEU 68 11.111% * 0.0861% (0.92 1.0 1.00 0.02 0.02) = 0.086% HA VAL 39 - HB2 LEU 68 11.111% * 0.0762% (0.81 1.0 1.00 0.02 0.02) = 0.076% QB SER 95 - HB2 LEU 68 11.111% * 0.0703% (0.75 1.0 1.00 0.02 0.02) = 0.070% HB THR 41 - HB2 LEU 68 11.111% * 0.0703% (0.75 1.0 1.00 0.02 0.02) = 0.070% HA LYS+ 33 - HB2 LEU 68 11.111% * 0.0497% (0.53 1.0 1.00 0.02 0.02) = 0.050% HA VAL 38 - HB2 LEU 68 11.111% * 0.0428% (0.45 1.0 1.00 0.02 0.02) = 0.043% Peak 629 (1.34, 1.34, 40.57 ppm): 1 diagonal assignment: * HB3 LEU 28 - HB3 LEU 28 (0.82) kept Peak 630 (2.09, 2.09, 40.57 ppm): 1 diagonal assignment: * HB2 LEU 28 - HB2 LEU 28 (0.82) kept Peak 631 (3.96, 1.34, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.807, support = 4.93, residual support = 117.5: O T HA LEU 28 - HB3 LEU 28 25.000% * 98.4793% (0.81 10.0 10.00 5.00 119.26) = 98.479% kept HA GLU- 36 - HB3 LEU 28 25.000% * 1.4215% (0.62 1.0 1.00 0.37 0.52) = 1.421% kept QA GLY 87 - HB3 LEU 28 25.000% * 0.0796% (0.65 1.0 1.00 0.02 0.02) = 0.080% QA GLY 86 - HB3 LEU 28 25.000% * 0.0197% (0.16 1.0 1.00 0.02 0.51) = 0.020% Peak 632 (1.35, 2.09, 40.57 ppm): 11 chemical-shift based assignments, quality = 0.679, support = 4.63, residual support = 108.4: O HB3 LEU 28 - HB2 LEU 28 9.091% * 70.7303% (0.80 10.0 5.00 119.26) = 70.730% kept O HG LEU 28 - HB2 LEU 28 9.091% * 20.0629% (0.23 10.0 4.83 119.26) = 20.063% kept HG3 ARG+ 47 - HB2 LEU 28 9.091% * 4.9958% (0.75 1.0 1.50 1.75) = 4.996% kept QG2 THR 10 - HB2 LEU 28 9.091% * 3.8774% (0.75 1.0 1.17 0.10) = 3.877% kept HB2 LYS+ 20 - HB2 LEU 28 9.091% * 0.0707% (0.80 1.0 0.02 0.02) = 0.071% QG LYS+ 109 - HB2 LEU 28 9.091% * 0.0666% (0.75 1.0 0.02 0.02) = 0.067% HB3 LEU 7 - HB2 LEU 28 9.091% * 0.0524% (0.59 1.0 0.02 0.51) = 0.052% QG LYS+ 120 - HB2 LEU 28 9.091% * 0.0496% (0.56 1.0 0.02 0.02) = 0.050% HB3 LEU 35 - HB2 LEU 28 9.091% * 0.0496% (0.56 1.0 0.02 0.44) = 0.050% HG3 LYS+ 58 - HB2 LEU 28 9.091% * 0.0246% (0.28 1.0 0.02 0.02) = 0.025% HG2 LYS+ 20 - HB2 LEU 28 9.091% * 0.0201% (0.23 1.0 0.02 0.02) = 0.020% Peak 633 (3.96, 2.09, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 5.88, residual support = 117.0: O T HA LEU 28 - HB2 LEU 28 33.333% * 98.0934% (0.80 10.0 10.00 5.98 119.26) = 98.093% kept HA GLU- 36 - HB2 LEU 28 33.333% * 1.8459% (0.46 1.0 1.00 0.65 0.52) = 1.846% kept QA GLY 87 - HB2 LEU 28 33.333% * 0.0607% (0.50 1.0 1.00 0.02 0.02) = 0.061% Peak 634 (0.79, 2.09, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.796, support = 6.13, residual support = 118.5: O T QD2 LEU 28 - HB2 LEU 28 33.333% * 99.3367% (0.80 10.0 10.00 6.17 119.26) = 99.337% kept QD2 LEU 61 - HB2 LEU 28 33.333% * 0.5622% (0.28 1.0 1.00 0.33 15.20) = 0.562% QD2 LEU 7 - HB2 LEU 28 33.333% * 0.1011% (0.82 1.0 1.00 0.02 0.51) = 0.101% Peak 635 (0.51, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 4.4, residual support = 119.3: O QD1 LEU 28 - HB3 LEU 28 100.000% *100.0000% (0.82 10.0 4.40 119.26) = 100.000% kept Peak 636 (0.79, 1.34, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.796, support = 6.1, residual support = 118.4: O T QD2 LEU 28 - HB3 LEU 28 33.333% * 99.3145% (0.80 10.0 10.00 6.14 119.26) = 99.315% kept QD2 LEU 61 - HB3 LEU 28 33.333% * 0.5844% (0.28 1.0 1.00 0.34 15.20) = 0.584% QD2 LEU 7 - HB3 LEU 28 33.333% * 0.1011% (0.82 1.0 1.00 0.02 0.51) = 0.101% Peak 637 (0.51, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.817, support = 5.34, residual support = 119.3: O QD1 LEU 28 - HB2 LEU 28 100.000% *100.0000% (0.82 10.0 5.34 119.26) = 100.000% kept Peak 638 (3.96, 3.96, 58.05 ppm): 1 diagonal assignment: * HA LEU 28 - HA LEU 28 (0.81) kept Peak 639 (2.09, 3.96, 58.05 ppm): 6 chemical-shift based assignments, quality = 0.719, support = 5.77, residual support = 114.4: O T HB2 LEU 28 - HA LEU 28 16.667% * 95.8785% (0.73 10.0 10.00 5.98 119.26) = 95.878% kept HB2 LEU 31 - HA LEU 28 16.667% * 2.5587% (0.26 1.0 1.00 1.50 3.32) = 2.559% kept HG3 GLN 56 - HA LEU 28 16.667% * 1.4136% (0.80 1.0 1.00 0.27 0.02) = 1.414% kept HB VAL 43 - HA LEU 28 16.667% * 0.0845% (0.64 1.0 1.00 0.02 0.02) = 0.084% HB VAL 38 - HA LEU 28 16.667% * 0.0341% (0.26 1.0 1.00 0.02 0.02) = 0.034% HB2 GLN 56 - HA LEU 28 16.667% * 0.0307% (0.23 1.0 1.00 0.02 0.02) = 0.031% Peak 640 (1.34, 3.96, 58.05 ppm): 10 chemical-shift based assignments, quality = 0.767, support = 4.69, residual support = 110.3: O HB3 LEU 28 - HA LEU 28 10.000% * 92.4484% (0.78 10.0 5.00 119.26) = 92.448% kept QG2 THR 10 - HA LEU 28 10.000% * 4.7601% (0.76 1.0 1.05 0.10) = 4.760% kept HG3 ARG+ 47 - HA LEU 28 10.000% * 2.2779% (0.51 1.0 0.75 1.75) = 2.278% kept HB3 LEU 35 - HA LEU 28 10.000% * 0.0966% (0.81 1.0 0.02 0.44) = 0.097% QG LYS+ 120 - HA LEU 28 10.000% * 0.0966% (0.81 1.0 0.02 0.02) = 0.097% HB2 LYS+ 20 - HA LEU 28 10.000% * 0.0924% (0.78 1.0 0.02 0.02) = 0.092% HG3 LYS+ 58 - HA LEU 28 10.000% * 0.0688% (0.58 1.0 0.02 0.02) = 0.069% HG2 LYS+ 20 - HA LEU 28 10.000% * 0.0607% (0.51 1.0 0.02 0.02) = 0.061% QG LYS+ 109 - HA LEU 28 10.000% * 0.0607% (0.51 1.0 0.02 0.02) = 0.061% HB3 LEU 7 - HA LEU 28 10.000% * 0.0376% (0.32 1.0 0.02 0.51) = 0.038% Peak 641 (0.79, 3.96, 58.05 ppm): 3 chemical-shift based assignments, quality = 0.822, support = 5.99, residual support = 118.6: T QD2 LEU 28 - HA LEU 28 33.333% * 99.4407% (0.83 10.00 6.03 119.26) = 99.441% kept QD2 LEU 61 - HA LEU 28 33.333% * 0.4581% (0.29 1.00 0.26 15.20) = 0.458% QD2 LEU 7 - HA LEU 28 33.333% * 0.1012% (0.84 1.00 0.02 0.51) = 0.101% Peak 642 (0.51, 3.96, 58.05 ppm): 1 chemical-shift based assignment, quality = 0.843, support = 4.31, residual support = 119.3: QD1 LEU 28 - HA LEU 28 100.000% *100.0000% (0.84 4.31 119.26) = 100.000% kept Peak 643 (0.51, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 28 - QD1 LEU 28 Peak unassigned. Peak 644 (0.80, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 645 (1.36, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 646 (2.09, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 647 (3.96, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 648 (0.80, 0.80, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 28 - QD2 LEU 28 (1.00) kept Peak 649 (0.51, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 5.4, residual support = 119.3: O QD1 LEU 28 - QD2 LEU 28 100.000% *100.0000% (0.99 10.0 5.40 119.26) = 100.000% kept Peak 650 (2.09, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.96, residual support = 114.5: O T HB2 LEU 28 - QD2 LEU 28 14.286% * 96.0367% (0.97 10.0 10.00 6.17 119.26) = 96.037% kept HG3 GLN 56 - QD2 LEU 28 14.286% * 3.8264% (1.00 1.0 1.00 0.77 0.02) = 3.826% kept HB VAL 43 - QD2 LEU 28 14.286% * 0.0604% (0.61 1.0 1.00 0.02 0.02) = 0.060% HB VAL 38 - QD2 LEU 28 14.286% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% HB2 LEU 31 - QD2 LEU 28 14.286% * 0.0197% (0.20 1.0 1.00 0.02 3.32) = 0.020% HB2 LYS+ 34 - QD2 LEU 28 14.286% * 0.0197% (0.20 1.0 1.00 0.02 0.02) = 0.020% HB2 GLN 56 - QD2 LEU 28 14.286% * 0.0174% (0.18 1.0 1.00 0.02 0.02) = 0.017% Peak 651 (3.95, 0.80, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.943, support = 5.87, residual support = 115.8: T HA LEU 28 - QD2 LEU 28 25.000% * 97.0555% (0.95 10.00 6.03 119.26) = 97.056% kept HA GLU- 36 - QD2 LEU 28 25.000% * 2.8239% (0.87 1.00 0.63 0.52) = 2.824% kept QA GLY 87 - QD2 LEU 28 25.000% * 0.0920% (0.90 1.00 0.02 0.02) = 0.092% QA GLY 86 - QD2 LEU 28 25.000% * 0.0285% (0.28 1.00 0.02 0.51) = 0.029% Peak 652 (1.34, 0.80, 24.07 ppm): 11 chemical-shift based assignments, quality = 0.862, support = 5.36, residual support = 103.7: O HB3 LEU 28 - QD2 LEU 28 9.091% * 73.8649% (1.00 10.0 6.14 119.26) = 73.865% kept O HG LEU 28 - QD2 LEU 28 9.091% * 12.9648% (0.18 10.0 4.77 119.26) = 12.965% kept HG3 ARG+ 47 - QD2 LEU 28 9.091% * 6.9364% (0.80 1.0 2.34 1.75) = 6.936% kept HB3 LEU 35 - QD2 LEU 28 9.091% * 2.2731% (0.84 1.0 0.74 0.44) = 2.273% kept QG2 THR 10 - QD2 LEU 28 9.091% * 2.0053% (0.91 1.0 0.59 0.10) = 2.005% kept HB3 LEU 7 - QD2 LEU 28 9.091% * 1.6940% (0.57 1.0 0.81 0.51) = 1.694% kept HB2 LYS+ 20 - QD2 LEU 28 9.091% * 0.0739% (1.00 1.0 0.02 0.02) = 0.074% QG LYS+ 120 - QD2 LEU 28 9.091% * 0.0618% (0.84 1.0 0.02 0.02) = 0.062% QG LYS+ 109 - QD2 LEU 28 9.091% * 0.0593% (0.80 1.0 0.02 0.02) = 0.059% HG3 LYS+ 58 - QD2 LEU 28 9.091% * 0.0360% (0.49 1.0 0.02 0.02) = 0.036% HG2 LYS+ 20 - QD2 LEU 28 9.091% * 0.0304% (0.41 1.0 0.02 0.02) = 0.030% Peak 653 (1.37, 1.37, 27.31 ppm): 1 diagonal assignment: HG3 ARG+ 47 - HG3 ARG+ 47 (0.14) kept Reference assignment not found: HG LEU 28 - HG LEU 28 Peak 654 (0.51, 1.37, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.291, support = 0.677, residual support = 1.75: QD1 LEU 28 - HG3 ARG+ 47 100.000% *100.0000% (0.29 0.68 1.75) = 100.000% kept Peak 655 (3.96, 1.37, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.289, support = 0.747, residual support = 1.75: T HA LEU 28 - HG3 ARG+ 47 25.000% * 99.5568% (0.29 10.00 0.75 1.75) = 99.557% kept QA GLY 87 - HG3 ARG+ 47 25.000% * 0.2033% (0.22 1.00 0.02 0.02) = 0.203% HA GLU- 36 - HG3 ARG+ 47 25.000% * 0.1932% (0.21 1.00 0.02 0.02) = 0.193% QA GLY 86 - HG3 ARG+ 47 25.000% * 0.0466% (0.05 1.00 0.02 0.02) = 0.047% Peak 656 (1.66, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HG LEU 7 - HG LEU 7 Peak unassigned. Peak 657 (0.85, 0.85, 26.01 ppm): 1 diagonal assignment: QD1 LEU 50 - QD1 LEU 50 (0.39) kept Reference assignment not found: QD1 LEU 68 - QD1 LEU 68 Peak 658 (0.87, 0.87, 26.34 ppm): 1 diagonal assignment: QD1 LEU 50 - QD1 LEU 50 (0.70) kept Reference assignment not found: QD1 LEU 7 - QD1 LEU 7 Peak 659 (0.80, 0.87, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.698, support = 2.27, residual support = 17.4: QD2 LEU 7 - QD1 LEU 50 33.333% * 77.7450% (0.74 2.74 21.99) = 77.745% kept QD2 LEU 61 - QD1 LEU 50 33.333% * 12.7875% (0.37 0.91 2.52) = 12.788% kept QD2 LEU 28 - QD1 LEU 50 33.333% * 9.4674% (0.76 0.33 0.02) = 9.467% kept Peak 660 (1.66, 0.87, 26.34 ppm): 12 chemical-shift based assignments, quality = 0.675, support = 3.0, residual support = 16.1: HB2 LEU 7 - QD1 LEU 50 8.333% * 39.0754% (0.72 3.78 21.99) = 39.075% kept HG LEU 7 - QD1 LEU 50 8.333% * 32.4608% (0.76 2.97 21.99) = 32.461% kept QG2 THR 10 - QD1 LEU 50 8.333% * 17.5412% (0.44 2.80 1.85) = 17.541% kept HB3 LYS+ 58 - QD1 LEU 50 8.333% * 8.6156% (0.76 0.79 0.89) = 8.616% kept QD LYS+ 92 - QD1 LEU 50 8.333% * 1.4047% (0.43 0.23 0.02) = 1.405% kept QB LYS+ 118 - QD1 LEU 50 8.333% * 0.2166% (0.75 0.02 0.02) = 0.217% QD LYS+ 99 - QD1 LEU 50 8.333% * 0.2067% (0.72 0.02 0.02) = 0.207% QD LYS+ 119 - QD1 LEU 50 8.333% * 0.1587% (0.55 0.02 0.02) = 0.159% QD LYS+ 120 - QD1 LEU 50 8.333% * 0.1326% (0.46 0.02 0.02) = 0.133% HB2 ARG+ 47 - QD1 LEU 50 8.333% * 0.0899% (0.31 0.02 0.33) = 0.090% HG2 LYS+ 34 - QD1 LEU 50 8.333% * 0.0545% (0.19 0.02 0.02) = 0.054% HD3 LYS+ 34 - QD1 LEU 50 8.333% * 0.0433% (0.15 0.02 0.02) = 0.043% Peak 661 (1.37, 0.87, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.644, support = 3.92, residual support = 16.7: T HB3 LEU 7 - QD1 LEU 50 11.111% * 74.5947% (0.70 10.00 4.71 21.99) = 74.595% kept T HB2 LYS+ 20 - QD1 LEU 50 11.111% * 12.2651% (0.28 10.00 0.81 0.44) = 12.265% kept QG2 THR 10 - QD1 LEU 50 11.111% * 10.7326% (0.72 1.00 2.80 1.85) = 10.733% kept HG LEU 28 - QD1 LEU 50 11.111% * 1.2534% (0.70 1.00 0.34 0.02) = 1.253% kept HB3 LEU 28 - QD1 LEU 50 11.111% * 0.9897% (0.28 1.00 0.65 0.02) = 0.990% QG LYS+ 109 - QD1 LEU 50 11.111% * 0.0587% (0.55 1.00 0.02 0.02) = 0.059% HG3 ARG+ 47 - QD1 LEU 50 11.111% * 0.0587% (0.55 1.00 0.02 0.33) = 0.059% QG LYS+ 119 - QD1 LEU 50 11.111% * 0.0362% (0.34 1.00 0.02 0.02) = 0.036% HB2 ARG+ 74 - QD1 LEU 50 11.111% * 0.0109% (0.10 1.00 0.02 0.02) = 0.011% Peak 662 (1.65, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 663 (1.36, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 664 (5.15, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 665 (1.26, 1.26, 26.34 ppm): 1 diagonal assignment: HG LEU 31 - HG LEU 31 (0.61) kept Reference assignment not found: HG LEU 50 - HG LEU 50 Peak 666 (0.87, 1.26, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.601, support = 2.73, residual support = 29.9: QD1 LEU 50 - HG LEU 31 10.000% * 82.3836% (0.64 3.25 36.31) = 82.384% kept QD1 LEU 68 - HG LEU 31 10.000% * 9.4335% (0.45 0.53 0.02) = 9.434% kept QD1 LEU 7 - HG LEU 31 10.000% * 3.4904% (0.64 0.14 0.02) = 3.490% kept QD2 LEU 37 - HG LEU 31 10.000% * 1.7431% (0.50 0.09 0.02) = 1.743% kept QG1 VAL 114 - HG LEU 31 10.000% * 1.3081% (0.39 0.08 0.02) = 1.308% kept QG1 VAL 84 - HG LEU 31 10.000% * 0.9648% (0.22 0.11 0.02) = 0.965% QD1 ILE 9 - HG LEU 31 10.000% * 0.2129% (0.27 0.02 0.02) = 0.213% QG2 ILE 9 - HG LEU 31 10.000% * 0.1598% (0.20 0.02 0.02) = 0.160% QG2 VAL 38 - HG LEU 31 10.000% * 0.1598% (0.20 0.02 0.02) = 0.160% QG2 VAL 39 - HG LEU 31 10.000% * 0.1440% (0.18 0.02 0.02) = 0.144% Peak 667 (1.05, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.633, support = 3.34, residual support = 32.7: T HB3 LEU 50 - HG LEU 31 25.000% * 89.8631% (0.64 10.00 3.56 36.31) = 89.863% kept QD2 LEU 71 - HG LEU 31 25.000% * 7.3871% (0.64 1.00 1.64 0.70) = 7.387% kept QB ALA 81 - HG LEU 31 25.000% * 2.3855% (0.37 1.00 0.93 2.01) = 2.386% kept QG2 THR 10 - HG LEU 31 25.000% * 0.3642% (0.13 1.00 0.41 0.02) = 0.364% Peak 668 (1.84, 1.26, 26.34 ppm): 11 chemical-shift based assignments, quality = 0.609, support = 3.79, residual support = 44.0: T HB2 LEU 50 - HG LEU 31 9.091% * 74.2557% (0.65 10.00 4.16 36.31) = 74.256% kept HG2 LYS+ 32 - HG LEU 31 9.091% * 13.4044% (0.64 1.00 3.68 85.36) = 13.404% kept QB LYS+ 32 - HG LEU 31 9.091% * 6.1364% (0.39 1.00 2.72 85.36) = 6.136% kept HG LEU 35 - HG LEU 31 9.091% * 1.6845% (0.42 1.00 0.70 7.93) = 1.684% kept HB3 MET 46 - HG LEU 31 9.091% * 1.6724% (0.29 1.00 1.00 3.01) = 1.672% kept HB2 LEU 35 - HG LEU 31 9.091% * 1.6056% (0.42 1.00 0.67 7.93) = 1.606% kept HB VAL 82 - HG LEU 31 9.091% * 0.5515% (0.39 1.00 0.24 0.13) = 0.552% HB2 LYS+ 58 - HG LEU 31 9.091% * 0.3909% (0.16 1.00 0.42 0.02) = 0.391% QG2 THR 10 - HG LEU 31 9.091% * 0.2409% (0.10 1.00 0.41 0.02) = 0.241% HG3 PRO 17 - HG LEU 31 9.091% * 0.0420% (0.37 1.00 0.02 0.02) = 0.042% HB3 LYS+ 58 - HG LEU 31 9.091% * 0.0158% (0.14 1.00 0.02 0.02) = 0.016% Peak 669 (5.22, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.616, support = 3.46, residual support = 34.4: T HA LEU 50 - HG LEU 31 33.333% * 94.2813% (0.64 10.00 3.57 36.31) = 94.281% kept HA ALA 81 - HG LEU 31 33.333% * 4.3803% (0.34 1.00 1.73 2.01) = 4.380% kept HA TYR 22 - HG LEU 31 33.333% * 1.3385% (0.16 1.00 1.12 4.93) = 1.338% kept Peak 670 (0.86, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QD1 LEU 50 - QD1 LEU 50 Peak unassigned. Peak 671 (1.26, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 672 (1.84, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 673 (1.05, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 674 (5.23, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 675 (4.80, 4.80, 54.49 ppm): 2 diagonal assignments: * HA GLN 49 - HA GLN 49 (0.99) kept HA ASN 12 - HA ASN 12 (0.04) kept Peak 676 (1.60, 4.80, 54.49 ppm): 24 chemical-shift based assignments, quality = 0.802, support = 4.03, residual support = 78.9: O T HB3 GLN 49 - HA GLN 49 4.167% * 51.1015% (0.95 10.0 10.00 6.32 150.67) = 51.102% kept T QG2 THR 10 - HA GLN 49 4.167% * 35.2317% (0.72 1.0 10.00 1.81 2.44) = 35.232% kept T QG2 THR 10 - HA ASN 12 4.167% * 4.0912% (0.14 1.0 10.00 1.06 1.47) = 4.091% kept HB3 LYS+ 58 - HA GLN 49 4.167% * 3.5490% (0.86 1.0 1.00 1.54 2.00) = 3.549% kept HB2 LEU 57 - HA GLN 49 4.167% * 2.6241% (0.60 1.0 1.00 1.63 32.88) = 2.624% kept T HB3 GLN 49 - HA ASN 12 4.167% * 2.0043% (0.19 1.0 10.00 0.40 2.52) = 2.004% kept HG2 ARG+ 47 - HA GLN 49 4.167% * 1.1520% (0.44 1.0 1.00 0.97 2.98) = 1.152% kept QD LYS+ 66 - HA GLN 49 4.167% * 0.0519% (0.97 1.0 1.00 0.02 0.02) = 0.052% HB3 LEU 37 - HA GLN 49 4.167% * 0.0511% (0.95 1.0 1.00 0.02 0.02) = 0.051% QB ARG+ 115 - HA GLN 49 4.167% * 0.0279% (0.52 1.0 1.00 0.02 0.02) = 0.028% QD LYS+ 58 - HA GLN 49 4.167% * 0.0218% (0.41 1.0 1.00 0.02 2.00) = 0.022% HB VAL 73 - HA GLN 49 4.167% * 0.0147% (0.27 1.0 1.00 0.02 0.02) = 0.015% HG3 LYS+ 34 - HA GLN 49 4.167% * 0.0132% (0.25 1.0 1.00 0.02 0.02) = 0.013% QD LYS+ 66 - HA ASN 12 4.167% * 0.0103% (0.19 1.0 1.00 0.02 1.12) = 0.010% HB3 LEU 37 - HA ASN 12 4.167% * 0.0101% (0.19 1.0 1.00 0.02 2.21) = 0.010% HB3 LYS+ 58 - HA ASN 12 4.167% * 0.0091% (0.17 1.0 1.00 0.02 2.25) = 0.009% HD3 LYS+ 34 - HA GLN 49 4.167% * 0.0082% (0.15 1.0 1.00 0.02 0.02) = 0.008% HB2 LEU 57 - HA ASN 12 4.167% * 0.0064% (0.12 1.0 1.00 0.02 0.02) = 0.006% QB ARG+ 115 - HA ASN 12 4.167% * 0.0055% (0.10 1.0 1.00 0.02 0.02) = 0.006% HG2 ARG+ 47 - HA ASN 12 4.167% * 0.0047% (0.09 1.0 1.00 0.02 0.02) = 0.005% QD LYS+ 58 - HA ASN 12 4.167% * 0.0043% (0.08 1.0 1.00 0.02 2.25) = 0.004% HB VAL 73 - HA ASN 12 4.167% * 0.0029% (0.05 1.0 1.00 0.02 0.02) = 0.003% HG3 LYS+ 34 - HA ASN 12 4.167% * 0.0026% (0.05 1.0 1.00 0.02 0.02) = 0.003% HD3 LYS+ 34 - HA ASN 12 4.167% * 0.0016% (0.03 1.0 1.00 0.02 0.02) = 0.002% Peak 677 (2.04, 4.80, 54.49 ppm): 26 chemical-shift based assignments, quality = 0.818, support = 5.8, residual support = 125.9: O T HG3 GLN 49 - HA GLN 49 3.846% * 83.4560% (0.93 10.0 10.00 6.83 150.67) = 83.456% kept T HG3 GLN 49 - HA ASN 12 3.846% * 6.3201% (0.18 1.0 10.00 0.77 2.52) = 6.320% kept T HB ILE 79 - HA ASN 12 3.846% * 5.0059% (0.16 1.0 10.00 0.72 0.11) = 5.006% kept QB MET 18 - HA GLN 49 3.846% * 2.2230% (0.91 1.0 1.00 0.55 0.14) = 2.223% kept HB2 GLN 56 - HA GLN 49 3.846% * 0.8611% (0.20 1.0 1.00 0.99 0.24) = 0.861% QG MET 96 - HA GLN 49 3.846% * 0.8515% (0.99 1.0 1.00 0.19 0.02) = 0.851% HB VAL 97 - HA GLN 49 3.846% * 0.8439% (0.98 1.0 1.00 0.19 0.02) = 0.844% HB VAL 114 - HA GLN 49 3.846% * 0.0765% (0.85 1.0 1.00 0.02 0.02) = 0.077% HB ILE 79 - HA GLN 49 3.846% * 0.0706% (0.79 1.0 1.00 0.02 1.56) = 0.071% QB LYS+ 99 - HA GLN 49 3.846% * 0.0706% (0.79 1.0 1.00 0.02 0.02) = 0.071% HG3 GLU- 60 - HA GLN 49 3.846% * 0.0396% (0.44 1.0 1.00 0.02 0.98) = 0.040% HG3 MET 46 - HA GLN 49 3.846% * 0.0245% (0.27 1.0 1.00 0.02 0.93) = 0.025% HB3 LYS+ 34 - HA GLN 49 3.846% * 0.0196% (0.22 1.0 1.00 0.02 0.02) = 0.020% QG MET 96 - HA ASN 12 3.846% * 0.0175% (0.20 1.0 1.00 0.02 0.02) = 0.017% HB VAL 97 - HA ASN 12 3.846% * 0.0173% (0.19 1.0 1.00 0.02 0.02) = 0.017% QB MET 18 - HA ASN 12 3.846% * 0.0161% (0.18 1.0 1.00 0.02 0.02) = 0.016% HB VAL 38 - HA GLN 49 3.846% * 0.0155% (0.17 1.0 1.00 0.02 0.02) = 0.015% HB2 LEU 31 - HA GLN 49 3.846% * 0.0155% (0.17 1.0 1.00 0.02 0.26) = 0.015% HB VAL 114 - HA ASN 12 3.846% * 0.0151% (0.17 1.0 1.00 0.02 0.02) = 0.015% QB LYS+ 99 - HA ASN 12 3.846% * 0.0140% (0.16 1.0 1.00 0.02 0.02) = 0.014% HG3 GLU- 60 - HA ASN 12 3.846% * 0.0078% (0.09 1.0 1.00 0.02 2.03) = 0.008% HG3 MET 46 - HA ASN 12 3.846% * 0.0049% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB3 LYS+ 34 - HA ASN 12 3.846% * 0.0039% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB2 GLN 56 - HA ASN 12 3.846% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.003% HB2 LEU 31 - HA ASN 12 3.846% * 0.0031% (0.03 1.0 1.00 0.02 4.23) = 0.003% HB VAL 38 - HA ASN 12 3.846% * 0.0031% (0.03 1.0 1.00 0.02 0.32) = 0.003% Peak 678 (2.22, 4.80, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.907, support = 5.84, residual support = 130.5: O T HG2 GLN 49 - HA GLN 49 10.000% * 86.4625% (0.97 10.0 10.00 6.60 150.67) = 86.462% kept T HG2 GLN 49 - HA ASN 12 10.000% * 5.3176% (0.19 1.0 10.00 0.62 2.52) = 5.318% kept HG2 MET 46 - HA GLN 49 10.000% * 4.5039% (0.72 1.0 1.00 1.41 0.93) = 4.504% kept HG2 PRO 23 - HA GLN 49 10.000% * 3.5506% (0.82 1.0 1.00 0.96 0.54) = 3.551% kept QG GLU- 94 - HA GLN 49 10.000% * 0.0791% (0.88 1.0 1.00 0.02 0.02) = 0.079% HG3 GLU- 36 - HA GLN 49 10.000% * 0.0363% (0.41 1.0 1.00 0.02 0.02) = 0.036% QG GLU- 94 - HA ASN 12 10.000% * 0.0157% (0.17 1.0 1.00 0.02 0.02) = 0.016% HG2 PRO 23 - HA ASN 12 10.000% * 0.0146% (0.16 1.0 1.00 0.02 0.83) = 0.015% HG2 MET 46 - HA ASN 12 10.000% * 0.0127% (0.14 1.0 1.00 0.02 0.02) = 0.013% HG3 GLU- 36 - HA ASN 12 10.000% * 0.0072% (0.08 1.0 1.00 0.02 2.58) = 0.007% Peak 679 (4.40, 4.40, 54.49 ppm): 1 diagonal assignment: * HA GLN 56 - HA GLN 56 (0.84) kept Peak 680 (2.31, 4.40, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 7.46, residual support = 185.9: O T HG2 GLN 56 - HA GLN 56 100.000% *100.0000% (0.83 10.0 10.00 7.46 185.95) = 100.000% kept Peak 681 (1.92, 1.92, 28.93 ppm): 1 diagonal assignment: * HB3 GLN 56 - HB3 GLN 56 (0.92) kept Peak 682 (2.06, 2.06, 28.93 ppm): 1 diagonal assignment: * HB2 GLN 56 - HB2 GLN 56 (0.92) kept Peak 684 (2.07, 1.92, 28.93 ppm): 7 chemical-shift based assignments, quality = 0.68, support = 5.82, residual support = 181.7: O T HB2 GLN 56 - HB3 GLN 56 14.286% * 70.7975% (0.82 10.0 10.00 5.53 185.95) = 70.797% kept O T HG3 GLN 56 - HB3 GLN 56 14.286% * 26.9277% (0.31 10.0 10.00 7.03 185.95) = 26.928% kept HB VAL 38 - HB3 GLN 56 14.286% * 1.7814% (0.85 1.0 1.00 0.49 0.02) = 1.781% kept HB VAL 43 - HB3 GLN 56 14.286% * 0.3887% (0.85 1.0 1.00 0.11 0.02) = 0.389% HB2 LEU 31 - HB3 GLN 56 14.286% * 0.0729% (0.85 1.0 1.00 0.02 0.02) = 0.073% HB2 LEU 28 - HB3 GLN 56 14.286% * 0.0197% (0.23 1.0 1.00 0.02 0.02) = 0.020% HG3 GLN 49 - HB3 GLN 56 14.286% * 0.0122% (0.14 1.0 1.00 0.02 0.24) = 0.012% Peak 685 (1.92, 2.06, 28.93 ppm): 7 chemical-shift based assignments, quality = 0.894, support = 5.19, residual support = 172.8: O T HB3 GLN 56 - HB2 GLN 56 14.286% * 92.8164% (0.91 10.0 10.00 5.53 185.95) = 92.816% kept QB GLU- 94 - HB2 GLN 56 14.286% * 3.2991% (0.88 1.0 1.00 0.73 2.98) = 3.299% kept HB3 GLU- 19 - HB2 GLN 56 14.286% * 2.5663% (0.59 1.0 1.00 0.85 2.38) = 2.566% kept HB3 LYS+ 33 - HB2 GLN 56 14.286% * 1.1879% (0.63 1.0 1.00 0.37 0.02) = 1.188% kept HB2 LYS+ 66 - HB2 GLN 56 14.286% * 0.0840% (0.82 1.0 1.00 0.02 0.02) = 0.084% HB2 LEU 71 - HB2 GLN 56 14.286% * 0.0319% (0.31 1.0 1.00 0.02 0.85) = 0.032% QB GLU- 101 - HB2 GLN 56 14.286% * 0.0144% (0.14 1.0 1.00 0.02 0.02) = 0.014% Peak 686 (2.30, 2.06, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.883, support = 5.97, residual support = 185.9: O HG2 GLN 56 - HB2 GLN 56 50.000% * 99.9860% (0.88 10.0 5.97 185.95) = 99.986% kept HG2 GLU- 19 - HB2 GLN 56 50.000% * 0.0140% (0.12 1.0 0.02 2.38) = 0.014% Peak 687 (2.30, 1.92, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.883, support = 6.92, residual support = 185.9: O T HG2 GLN 56 - HB3 GLN 56 50.000% * 99.9860% (0.88 10.0 10.00 6.92 185.95) = 99.986% kept HG2 GLU- 19 - HB3 GLN 56 50.000% * 0.0140% (0.12 1.0 1.00 0.02 2.38) = 0.014% Peak 688 (4.40, 1.92, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.895, support = 6.36, residual support = 171.8: O T HA GLN 56 - HB3 GLN 56 11.111% * 92.3386% (0.91 10.0 10.00 6.81 185.95) = 92.339% kept HA1 GLY 59 - HB3 GLN 56 11.111% * 5.5333% (0.90 1.0 1.00 1.21 1.70) = 5.533% kept HA ASP- 70 - HB3 GLN 56 11.111% * 1.1449% (0.66 1.0 1.00 0.34 0.02) = 1.145% kept HB THR 42 - HB3 GLN 56 11.111% * 0.7814% (0.70 1.0 1.00 0.22 0.02) = 0.781% HA SER 113 - HB3 GLN 56 11.111% * 0.0565% (0.56 1.0 1.00 0.02 0.02) = 0.057% HA SER 103 - HB3 GLN 56 11.111% * 0.0453% (0.45 1.0 1.00 0.02 0.02) = 0.045% HA TYR 107 - HB3 GLN 56 11.111% * 0.0418% (0.41 1.0 1.00 0.02 0.02) = 0.042% HA ARG+ 110 - HB3 GLN 56 11.111% * 0.0350% (0.34 1.0 1.00 0.02 0.02) = 0.035% HA LYS+ 58 - HB3 GLN 56 11.111% * 0.0232% (0.23 1.0 1.00 0.02 3.35) = 0.023% Peak 689 (4.40, 2.06, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.899, support = 5.6, residual support = 173.7: O T HA GLN 56 - HB2 GLN 56 11.111% * 93.3763% (0.91 10.0 10.00 5.94 185.95) = 93.376% kept HA1 GLY 59 - HB2 GLN 56 11.111% * 4.4878% (0.90 1.0 1.00 0.97 1.70) = 4.488% kept HA ASP- 70 - HB2 GLN 56 11.111% * 1.6573% (0.66 1.0 1.00 0.48 0.02) = 1.657% kept HB THR 42 - HB2 GLN 56 11.111% * 0.2745% (0.70 1.0 1.00 0.08 0.02) = 0.275% HA SER 113 - HB2 GLN 56 11.111% * 0.0571% (0.56 1.0 1.00 0.02 0.02) = 0.057% HA SER 103 - HB2 GLN 56 11.111% * 0.0459% (0.45 1.0 1.00 0.02 0.02) = 0.046% HA TYR 107 - HB2 GLN 56 11.111% * 0.0422% (0.41 1.0 1.00 0.02 0.02) = 0.042% HA ARG+ 110 - HB2 GLN 56 11.111% * 0.0354% (0.34 1.0 1.00 0.02 0.02) = 0.035% HA LYS+ 58 - HB2 GLN 56 11.111% * 0.0235% (0.23 1.0 1.00 0.02 3.35) = 0.023% Peak 691 (2.09, 2.09, 34.43 ppm): 1 diagonal assignment: * HG3 GLN 56 - HG3 GLN 56 (0.92) kept Peak 692 (2.31, 2.31, 34.43 ppm): 1 diagonal assignment: * HG2 GLN 56 - HG2 GLN 56 (0.92) kept Peak 693 (2.09, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.908, support = 7.1, residual support = 184.1: O T HG3 GLN 56 - HG2 GLN 56 16.667% * 99.0073% (0.92 10.0 10.00 7.17 185.95) = 99.007% kept HB2 LEU 28 - HG2 GLN 56 16.667% * 0.8892% (0.92 1.0 1.00 0.18 0.02) = 0.889% HB VAL 43 - HG2 GLN 56 16.667% * 0.0486% (0.45 1.0 1.00 0.02 0.02) = 0.049% HB2 LYS+ 34 - HG2 GLN 56 16.667% * 0.0278% (0.26 1.0 1.00 0.02 0.02) = 0.028% HB2 LEU 31 - HG2 GLN 56 16.667% * 0.0135% (0.13 1.0 1.00 0.02 0.02) = 0.014% HB VAL 38 - HG2 GLN 56 16.667% * 0.0135% (0.13 1.0 1.00 0.02 0.02) = 0.014% Peak 694 (1.92, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.893, support = 6.46, residual support = 170.9: O T HB3 GLN 56 - HG2 GLN 56 16.667% * 91.8485% (0.92 10.0 10.00 6.92 185.95) = 91.848% kept HB3 GLU- 19 - HG2 GLN 56 16.667% * 5.4279% (0.71 1.0 1.00 1.54 2.38) = 5.428% kept HB2 LEU 71 - HG2 GLN 56 16.667% * 1.5807% (0.41 1.0 1.00 0.77 0.85) = 1.581% kept HB3 LYS+ 33 - HG2 GLN 56 16.667% * 0.9867% (0.52 1.0 1.00 0.38 0.02) = 0.987% QB GLU- 94 - HG2 GLN 56 16.667% * 0.0826% (0.83 1.0 1.00 0.02 2.98) = 0.083% HB2 LYS+ 66 - HG2 GLN 56 16.667% * 0.0737% (0.74 1.0 1.00 0.02 0.02) = 0.074% Peak 695 (1.92, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.895, support = 6.42, residual support = 167.5: O T HB3 GLN 56 - HG3 GLN 56 16.667% * 89.9410% (0.92 10.0 10.00 7.03 185.95) = 89.941% kept QB GLU- 94 - HG3 GLN 56 16.667% * 3.8914% (0.83 1.0 1.00 0.96 2.98) = 3.891% kept HB3 GLU- 19 - HG3 GLN 56 16.667% * 3.5558% (0.71 1.0 1.00 1.03 2.38) = 3.556% kept HB2 LEU 71 - HG3 GLN 56 16.667% * 1.8175% (0.41 1.0 1.00 0.90 0.85) = 1.817% kept HB3 LYS+ 33 - HG3 GLN 56 16.667% * 0.7222% (0.52 1.0 1.00 0.28 0.02) = 0.722% HB2 LYS+ 66 - HG3 GLN 56 16.667% * 0.0722% (0.74 1.0 1.00 0.02 0.02) = 0.072% Peak 696 (2.31, 2.09, 34.43 ppm): 1 chemical-shift based assignment, quality = 0.907, support = 7.17, residual support = 185.9: O T HG2 GLN 56 - HG3 GLN 56 100.000% *100.0000% (0.91 10.0 10.00 7.17 185.95) = 100.000% kept Peak 697 (4.40, 2.09, 34.43 ppm): 9 chemical-shift based assignments, quality = 0.903, support = 6.53, residual support = 162.6: O T HA GLN 56 - HG3 GLN 56 11.111% * 87.3653% (0.92 10.0 10.00 7.27 185.95) = 87.365% kept HA1 GLY 59 - HG3 GLN 56 11.111% * 7.8292% (0.91 1.0 1.00 1.81 1.70) = 7.829% kept HA ASP- 70 - HG3 GLN 56 11.111% * 3.4903% (0.67 1.0 1.00 1.09 0.02) = 3.490% kept HB THR 42 - HG3 GLN 56 11.111% * 1.1242% (0.71 1.0 1.00 0.33 0.02) = 1.124% kept HA SER 113 - HG3 GLN 56 11.111% * 0.0535% (0.56 1.0 1.00 0.02 0.02) = 0.053% HA SER 103 - HG3 GLN 56 11.111% * 0.0429% (0.45 1.0 1.00 0.02 0.02) = 0.043% HA TYR 107 - HG3 GLN 56 11.111% * 0.0395% (0.41 1.0 1.00 0.02 0.02) = 0.040% HA ARG+ 110 - HG3 GLN 56 11.111% * 0.0331% (0.35 1.0 1.00 0.02 0.02) = 0.033% HA LYS+ 58 - HG3 GLN 56 11.111% * 0.0220% (0.23 1.0 1.00 0.02 3.35) = 0.022% Peak 698 (4.40, 2.31, 34.43 ppm): 9 chemical-shift based assignments, quality = 0.902, support = 6.69, residual support = 162.2: O T HA GLN 56 - HG2 GLN 56 11.111% * 87.1476% (0.92 10.0 10.00 7.46 185.95) = 87.148% kept HA1 GLY 59 - HG2 GLN 56 11.111% * 7.8700% (0.91 1.0 1.00 1.83 1.70) = 7.870% kept HA ASP- 70 - HG2 GLN 56 11.111% * 3.5352% (0.67 1.0 1.00 1.11 0.02) = 3.535% kept HB THR 42 - HG2 GLN 56 11.111% * 1.1351% (0.71 1.0 1.00 0.34 0.02) = 1.135% kept HA SER 103 - HG2 GLN 56 11.111% * 0.1644% (0.45 1.0 1.00 0.08 0.02) = 0.164% HA SER 113 - HG2 GLN 56 11.111% * 0.0533% (0.56 1.0 1.00 0.02 0.02) = 0.053% HA TYR 107 - HG2 GLN 56 11.111% * 0.0394% (0.41 1.0 1.00 0.02 0.02) = 0.039% HA ARG+ 110 - HG2 GLN 56 11.111% * 0.0330% (0.35 1.0 1.00 0.02 0.02) = 0.033% HA LYS+ 58 - HG2 GLN 56 11.111% * 0.0219% (0.23 1.0 1.00 0.02 3.35) = 0.022% Peak 699 (4.83, 4.83, 54.49 ppm): 2 diagonal assignments: * HA ASN 12 - HA ASN 12 (0.99) kept HA GLN 49 - HA GLN 49 (0.04) kept Peak 700 (2.82, 4.83, 54.49 ppm): 2 chemical-shift based assignments, quality = 0.865, support = 4.09, residual support = 108.6: O T HB3 ASN 12 - HA ASN 12 50.000% * 84.7349% (0.99 10.0 10.00 4.50 127.72) = 84.735% kept T HB3 ASN 12 - HA GLN 49 50.000% * 15.2651% (0.20 1.0 10.00 1.82 2.52) = 15.265% kept Peak 701 (3.08, 4.83, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.799, support = 3.61, residual support = 97.0: O T HB2 ASN 12 - HA ASN 12 10.000% * 75.5557% (0.99 10.0 10.00 4.37 127.72) = 75.556% kept T HB2 ASN 12 - HA GLN 49 10.000% * 13.6644% (0.20 1.0 10.00 1.83 2.52) = 13.664% kept T HB2 TYR 107 - HA ASN 12 10.000% * 5.7870% (0.34 1.0 10.00 0.45 0.02) = 5.787% kept T HD2 ARG+ 47 - HA GLN 49 10.000% * 4.7280% (0.18 1.0 10.00 0.69 2.98) = 4.728% kept HB2 PHE 91 - HA ASN 12 10.000% * 0.0715% (0.93 1.0 1.00 0.02 1.03) = 0.071% HD2 ARG+ 47 - HA ASN 12 10.000% * 0.0697% (0.91 1.0 1.00 0.02 0.02) = 0.070% T HB2 TYR 107 - HA GLN 49 10.000% * 0.0510% (0.07 1.0 10.00 0.02 0.02) = 0.051% HE2 LYS+ 34 - HA ASN 12 10.000% * 0.0489% (0.64 1.0 1.00 0.02 0.02) = 0.049% HB2 PHE 91 - HA GLN 49 10.000% * 0.0141% (0.18 1.0 1.00 0.02 0.50) = 0.014% HE2 LYS+ 34 - HA GLN 49 10.000% * 0.0097% (0.13 1.0 1.00 0.02 0.02) = 0.010% Peak 702 (2.82, 2.82, 38.31 ppm): 1 diagonal assignment: * HB3 ASN 12 - HB3 ASN 12 (0.89) kept Peak 706 (4.34, 4.34, 56.43 ppm): 3 diagonal assignments: * HA ASN 29 - HA ASN 29 (0.76) kept HA ASP- 75 - HA ASP- 75 (0.22) kept HA ASP- 55 - HA ASP- 55 (0.07) kept Peak 707 (2.61, 4.34, 56.43 ppm): 30 chemical-shift based assignments, quality = 0.608, support = 3.43, residual support = 63.3: O T QB ASN 29 - HA ASN 29 3.333% * 69.0010% (0.78 10.0 10.00 3.72 79.60) = 69.001% kept O T HB3 ASP- 75 - HA ASP- 75 3.333% * 20.7958% (0.24 10.0 10.00 3.53 35.60) = 20.796% kept T QB ASN 29 - HA ASP- 75 3.333% * 2.8491% (0.28 1.0 10.00 0.23 0.02) = 2.849% kept HB3 ASP- 6 - HA ASP- 75 3.333% * 2.6791% (0.28 1.0 1.00 2.17 10.69) = 2.679% kept HB3 TYR 5 - HA ASP- 75 3.333% * 1.7332% (0.12 1.0 1.00 3.39 39.88) = 1.733% kept HB3 ASP- 6 - HA ASN 29 3.333% * 0.8875% (0.78 1.0 1.00 0.26 0.02) = 0.888% T HB3 ASP- 75 - HA ASN 29 3.333% * 0.5763% (0.65 1.0 10.00 0.02 0.02) = 0.576% HB3 HIS 80 - HA ASP- 75 3.333% * 0.4822% (0.18 1.0 1.00 0.60 0.12) = 0.482% HB3 HIS 80 - HA ASN 29 3.333% * 0.4705% (0.51 1.0 1.00 0.21 0.02) = 0.471% T QB ASN 29 - HA ASP- 55 3.333% * 0.1148% (0.13 1.0 10.00 0.02 0.15) = 0.115% T HB3 ASP- 75 - HA ASP- 55 3.333% * 0.0959% (0.11 1.0 10.00 0.02 0.02) = 0.096% QE LYS+ 99 - HA ASN 29 3.333% * 0.0688% (0.78 1.0 1.00 0.02 0.02) = 0.069% HB3 ASP- 93 - HA ASN 29 3.333% * 0.0391% (0.44 1.0 1.00 0.02 0.02) = 0.039% HB3 TYR 5 - HA ASN 29 3.333% * 0.0284% (0.32 1.0 1.00 0.02 0.02) = 0.028% QE LYS+ 99 - HA ASP- 75 3.333% * 0.0248% (0.28 1.0 1.00 0.02 0.02) = 0.025% HB3 ASP- 70 - HA ASN 29 3.333% * 0.0235% (0.27 1.0 1.00 0.02 0.02) = 0.024% QB MET 102 - HA ASN 29 3.333% * 0.0213% (0.24 1.0 1.00 0.02 0.02) = 0.021% HE2 LYS+ 32 - HA ASN 29 3.333% * 0.0192% (0.22 1.0 1.00 0.02 2.53) = 0.019% HB3 ASP- 93 - HA ASP- 75 3.333% * 0.0141% (0.16 1.0 1.00 0.02 0.02) = 0.014% QE LYS+ 99 - HA ASP- 55 3.333% * 0.0115% (0.13 1.0 1.00 0.02 0.02) = 0.011% HB3 ASP- 6 - HA ASP- 55 3.333% * 0.0114% (0.13 1.0 1.00 0.02 0.02) = 0.011% HB3 ASP- 70 - HA ASP- 75 3.333% * 0.0085% (0.10 1.0 1.00 0.02 0.02) = 0.008% QB MET 102 - HA ASP- 75 3.333% * 0.0077% (0.09 1.0 1.00 0.02 0.02) = 0.008% HB3 HIS 80 - HA ASP- 55 3.333% * 0.0074% (0.08 1.0 1.00 0.02 0.02) = 0.007% HE2 LYS+ 32 - HA ASP- 75 3.333% * 0.0069% (0.08 1.0 1.00 0.02 0.02) = 0.007% HB3 ASP- 93 - HA ASP- 55 3.333% * 0.0065% (0.07 1.0 1.00 0.02 0.02) = 0.007% HB3 TYR 5 - HA ASP- 55 3.333% * 0.0047% (0.05 1.0 1.00 0.02 0.21) = 0.005% HB3 ASP- 70 - HA ASP- 55 3.333% * 0.0039% (0.04 1.0 1.00 0.02 0.11) = 0.004% QB MET 102 - HA ASP- 55 3.333% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.004% HE2 LYS+ 32 - HA ASP- 55 3.333% * 0.0032% (0.04 1.0 1.00 0.02 0.02) = 0.003% Peak 708 (2.61, 2.61, 37.98 ppm): 1 diagonal assignment: * QB ASN 29 - QB ASN 29 (0.94) kept Peak 709 (4.34, 2.61, 37.98 ppm): 8 chemical-shift based assignments, quality = 0.901, support = 3.28, residual support = 67.1: O T HA ASN 29 - QB ASN 29 12.500% * 82.6877% (0.94 10.0 10.00 3.72 79.60) = 82.688% kept HA ALA 65 - QB ASN 29 12.500% * 6.9094% (0.69 1.0 1.00 2.28 16.59) = 6.909% kept T HA ASP- 75 - QB ASN 29 12.500% * 6.5577% (0.65 1.0 10.00 0.23 0.02) = 6.558% kept HA LYS+ 66 - QB ASN 29 12.500% * 3.3104% (0.95 1.0 1.00 0.79 2.81) = 3.310% kept T HA ASP- 55 - QB ASN 29 12.500% * 0.3740% (0.43 1.0 10.00 0.02 0.15) = 0.374% HA LYS+ 69 - QB ASN 29 12.500% * 0.0827% (0.94 1.0 1.00 0.02 0.02) = 0.083% HA SER 95 - QB ASN 29 12.500% * 0.0406% (0.46 1.0 1.00 0.02 0.02) = 0.041% HB2 SER 67 - QB ASN 29 12.500% * 0.0374% (0.43 1.0 1.00 0.02 1.00) = 0.037% Peak 710 (4.69, 4.69, 53.52 ppm): 2 diagonal assignments: * HA ASN 88 - HA ASN 88 (0.79) kept HA ASP- 63 - HA ASP- 63 (0.11) kept Peak 711 (2.77, 2.77, 39.28 ppm): 1 diagonal assignment: * QB ASN 88 - QB ASN 88 (0.99) kept Peak 712 (4.68, 2.77, 39.28 ppm): 7 chemical-shift based assignments, quality = 0.48, support = 2.85, residual support = 27.4: O HA ASN 88 - QB ASN 88 14.286% * 86.1312% (0.41 10.0 3.20 31.79) = 86.131% kept HA SER 27 - QB ASN 88 14.286% * 6.8037% (0.89 1.0 0.72 0.66) = 6.804% kept HA MET 18 - QB ASN 88 14.286% * 6.8017% (0.99 1.0 0.65 0.14) = 6.802% kept HA SER 67 - QB ASN 88 14.286% * 0.0786% (0.37 1.0 0.02 0.02) = 0.079% HA LEU 61 - QB ASN 88 14.286% * 0.0786% (0.37 1.0 0.02 0.93) = 0.079% HA ASP- 63 - QB ASN 88 14.286% * 0.0647% (0.31 1.0 0.02 0.02) = 0.065% HA ARG+ 47 - QB ASN 88 14.286% * 0.0415% (0.20 1.0 0.02 0.02) = 0.041% Peak 713 (1.61, 1.61, 33.45 ppm): 2 diagonal assignments: * HB3 GLN 49 - HB3 GLN 49 (0.16) kept HB2 ARG+ 47 - HB2 ARG+ 47 (0.03) kept Peak 714 (2.26, 2.26, 33.45 ppm): 1 diagonal assignment: * HB2 GLN 49 - HB2 GLN 49 (0.43) kept Peak 716 (2.26, 1.61, 33.45 ppm): 10 chemical-shift based assignments, quality = 0.251, support = 4.59, residual support = 143.3: O T HB2 GLN 49 - HB3 GLN 49 10.000% * 94.0617% (0.26 10.0 10.00 4.78 150.67) = 94.062% kept HG2 MET 46 - HB2 ARG+ 47 10.000% * 2.1160% (0.03 1.0 1.00 4.08 70.70) = 2.116% kept HB3 TYR 22 - HB3 GLN 49 10.000% * 1.7433% (0.25 1.0 1.00 0.38 0.55) = 1.743% kept HB VAL 84 - HB2 ARG+ 47 10.000% * 1.1088% (0.11 1.0 1.00 0.54 8.63) = 1.109% kept HB3 TYR 22 - HB2 ARG+ 47 10.000% * 0.7131% (0.11 1.0 1.00 0.36 0.02) = 0.713% HB VAL 84 - HB3 GLN 49 10.000% * 0.0934% (0.26 1.0 1.00 0.02 0.02) = 0.093% HG2 GLU- 19 - HB3 GLN 49 10.000% * 0.0685% (0.19 1.0 1.00 0.02 0.22) = 0.068% HB2 GLN 49 - HB2 ARG+ 47 10.000% * 0.0415% (0.11 1.0 1.00 0.02 2.98) = 0.041% HG2 GLU- 19 - HB2 ARG+ 47 10.000% * 0.0302% (0.08 1.0 1.00 0.02 0.02) = 0.030% HG2 MET 46 - HB3 GLN 49 10.000% * 0.0235% (0.06 1.0 1.00 0.02 0.93) = 0.024% Peak 717 (2.04, 1.61, 33.45 ppm): 24 chemical-shift based assignments, quality = 0.258, support = 6.53, residual support = 147.3: O T HG3 GLN 49 - HB3 GLN 49 4.167% * 97.7650% (0.26 10.0 10.00 6.67 150.67) = 97.765% kept QB MET 18 - HB3 GLN 49 4.167% * 1.4358% (0.20 1.0 1.00 0.38 0.14) = 1.436% kept QG MET 96 - HB3 GLN 49 4.167% * 0.0925% (0.25 1.0 1.00 0.02 0.02) = 0.092% HB VAL 97 - HB3 GLN 49 4.167% * 0.0877% (0.23 1.0 1.00 0.02 0.02) = 0.088% HB VAL 114 - HB3 GLN 49 4.167% * 0.0672% (0.18 1.0 1.00 0.02 0.02) = 0.067% HB ILE 79 - HB3 GLN 49 4.167% * 0.0593% (0.16 1.0 1.00 0.02 1.56) = 0.059% QB LYS+ 99 - HB3 GLN 49 4.167% * 0.0593% (0.16 1.0 1.00 0.02 0.02) = 0.059% HG3 GLN 49 - HB2 ARG+ 47 4.167% * 0.0431% (0.11 1.0 1.00 0.02 2.98) = 0.043% QG MET 96 - HB2 ARG+ 47 4.167% * 0.0408% (0.11 1.0 1.00 0.02 0.02) = 0.041% HB VAL 97 - HB2 ARG+ 47 4.167% * 0.0387% (0.10 1.0 1.00 0.02 0.02) = 0.039% HB2 GLN 56 - HB3 GLN 49 4.167% * 0.0333% (0.09 1.0 1.00 0.02 0.24) = 0.033% QB MET 18 - HB2 ARG+ 47 4.167% * 0.0329% (0.09 1.0 1.00 0.02 0.02) = 0.033% HB VAL 38 - HB3 GLN 49 4.167% * 0.0302% (0.08 1.0 1.00 0.02 0.02) = 0.030% HB2 LEU 31 - HB3 GLN 49 4.167% * 0.0302% (0.08 1.0 1.00 0.02 0.26) = 0.030% HB VAL 114 - HB2 ARG+ 47 4.167% * 0.0296% (0.08 1.0 1.00 0.02 0.02) = 0.030% HG3 GLU- 60 - HB3 GLN 49 4.167% * 0.0272% (0.07 1.0 1.00 0.02 0.98) = 0.027% HB ILE 79 - HB2 ARG+ 47 4.167% * 0.0261% (0.07 1.0 1.00 0.02 2.44) = 0.026% QB LYS+ 99 - HB2 ARG+ 47 4.167% * 0.0261% (0.07 1.0 1.00 0.02 0.02) = 0.026% HG3 MET 46 - HB3 GLN 49 4.167% * 0.0151% (0.04 1.0 1.00 0.02 0.93) = 0.015% HB2 GLN 56 - HB2 ARG+ 47 4.167% * 0.0147% (0.04 1.0 1.00 0.02 0.02) = 0.015% HB2 LEU 31 - HB2 ARG+ 47 4.167% * 0.0133% (0.04 1.0 1.00 0.02 2.08) = 0.013% HB VAL 38 - HB2 ARG+ 47 4.167% * 0.0133% (0.04 1.0 1.00 0.02 0.02) = 0.013% HG3 GLU- 60 - HB2 ARG+ 47 4.167% * 0.0120% (0.03 1.0 1.00 0.02 0.02) = 0.012% HG3 MET 46 - HB2 ARG+ 47 4.167% * 0.0067% (0.02 1.0 1.00 0.02 70.70) = 0.007% Peak 719 (2.04, 2.26, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.414, support = 4.86, residual support = 137.4: O HG3 GLN 49 - HB2 GLN 49 8.333% * 91.1506% (0.43 10.0 5.19 150.67) = 91.151% kept HB ILE 79 - HB2 GLN 49 8.333% * 4.7238% (0.24 1.0 1.83 1.56) = 4.724% kept QB MET 18 - HB2 GLN 49 8.333% * 3.7194% (0.31 1.0 1.12 0.14) = 3.719% kept QG MET 96 - HB2 GLN 49 8.333% * 0.0843% (0.40 1.0 0.02 0.02) = 0.084% HB VAL 97 - HB2 GLN 49 8.333% * 0.0792% (0.37 1.0 0.02 0.02) = 0.079% HB VAL 114 - HB2 GLN 49 8.333% * 0.0591% (0.28 1.0 0.02 0.02) = 0.059% QB LYS+ 99 - HB2 GLN 49 8.333% * 0.0517% (0.24 1.0 0.02 0.02) = 0.052% HB2 GLN 56 - HB2 GLN 49 8.333% * 0.0343% (0.16 1.0 0.02 0.24) = 0.034% HB VAL 38 - HB2 GLN 49 8.333% * 0.0312% (0.15 1.0 0.02 0.02) = 0.031% HB2 LEU 31 - HB2 GLN 49 8.333% * 0.0312% (0.15 1.0 0.02 0.26) = 0.031% HG3 GLU- 60 - HB2 GLN 49 8.333% * 0.0228% (0.11 1.0 0.02 0.98) = 0.023% HG3 MET 46 - HB2 GLN 49 8.333% * 0.0124% (0.06 1.0 0.02 0.93) = 0.012% Peak 720 (1.60, 2.26, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.404, support = 4.44, residual support = 134.9: O T HB3 GLN 49 - HB2 GLN 49 8.333% * 89.3522% (0.41 10.0 10.00 4.78 150.67) = 89.352% kept QG2 THR 10 - HB2 GLN 49 8.333% * 7.0119% (0.32 1.0 1.00 2.07 2.44) = 7.012% kept HB3 LYS+ 58 - HB2 GLN 49 8.333% * 3.2082% (0.37 1.0 1.00 0.80 2.00) = 3.208% kept QD LYS+ 66 - HB2 GLN 49 8.333% * 0.0908% (0.42 1.0 1.00 0.02 0.02) = 0.091% HB3 LEU 37 - HB2 GLN 49 8.333% * 0.0894% (0.41 1.0 1.00 0.02 0.02) = 0.089% HB2 LEU 57 - HB2 GLN 49 8.333% * 0.0562% (0.26 1.0 1.00 0.02 32.88) = 0.056% QB ARG+ 115 - HB2 GLN 49 8.333% * 0.0487% (0.23 1.0 1.00 0.02 0.02) = 0.049% HG2 ARG+ 47 - HB2 GLN 49 8.333% * 0.0415% (0.19 1.0 1.00 0.02 2.98) = 0.042% QD LYS+ 58 - HB2 GLN 49 8.333% * 0.0381% (0.18 1.0 1.00 0.02 2.00) = 0.038% HB VAL 73 - HB2 GLN 49 8.333% * 0.0257% (0.12 1.0 1.00 0.02 0.02) = 0.026% HG3 LYS+ 34 - HB2 GLN 49 8.333% * 0.0231% (0.11 1.0 1.00 0.02 0.02) = 0.023% HD3 LYS+ 34 - HB2 GLN 49 8.333% * 0.0143% (0.07 1.0 1.00 0.02 0.02) = 0.014% Peak 721 (2.04, 2.04, 34.75 ppm): 1 diagonal assignment: * HG3 GLN 49 - HG3 GLN 49 (1.00) kept Peak 722 (2.22, 2.22, 34.75 ppm): 1 diagonal assignment: * HG2 GLN 49 - HG2 GLN 49 (1.00) kept Peak 723 (4.65, 4.65, 54.81 ppm): 3 diagonal assignments: * HA ARG+ 47 - HA ARG+ 47 (0.75) kept HA ASP- 15 - HA ASP- 15 (0.18) kept HA MET 18 - HA MET 18 (0.03) kept Peak 725 (1.35, 4.65, 54.81 ppm): 33 chemical-shift based assignments, quality = 0.717, support = 6.25, residual support = 154.2: O HG3 ARG+ 47 - HA ARG+ 47 3.030% * 91.4454% (0.74 10.0 6.75 168.43) = 91.445% kept QG2 THR 10 - HA ARG+ 47 3.030% * 5.2345% (0.69 1.0 1.23 2.79) = 5.235% kept HG3 ARG+ 47 - HA ASP- 15 3.030% * 1.5320% (0.28 1.0 0.88 0.10) = 1.532% kept HB2 LYS+ 20 - HA ARG+ 47 3.030% * 0.9995% (0.67 1.0 0.24 0.02) = 0.999% QG LYS+ 109 - HA ARG+ 47 3.030% * 0.0914% (0.74 1.0 0.02 0.02) = 0.091% HB3 LEU 28 - HA ARG+ 47 3.030% * 0.0827% (0.67 1.0 0.02 1.75) = 0.083% HB3 LEU 7 - HA ARG+ 47 3.030% * 0.0800% (0.65 1.0 0.02 0.02) = 0.080% QG LYS+ 120 - HA ARG+ 47 3.030% * 0.0485% (0.39 1.0 0.02 0.02) = 0.049% HB3 LEU 35 - HA ARG+ 47 3.030% * 0.0485% (0.39 1.0 0.02 0.02) = 0.049% HG LEU 28 - HA ARG+ 47 3.030% * 0.0379% (0.31 1.0 0.02 1.75) = 0.038% QG LYS+ 109 - HA ASP- 15 3.030% * 0.0349% (0.28 1.0 0.02 0.02) = 0.035% QG2 THR 10 - HA ASP- 15 3.030% * 0.0327% (0.26 1.0 0.02 0.02) = 0.033% HB2 LYS+ 20 - HA ASP- 15 3.030% * 0.0316% (0.26 1.0 0.02 0.02) = 0.032% HB3 LEU 28 - HA ASP- 15 3.030% * 0.0316% (0.26 1.0 0.02 0.02) = 0.032% HB3 LEU 7 - HA ASP- 15 3.030% * 0.0306% (0.25 1.0 0.02 0.02) = 0.031% HG3 LYS+ 58 - HA ARG+ 47 3.030% * 0.0205% (0.17 1.0 0.02 1.84) = 0.021% QG LYS+ 120 - HA ASP- 15 3.030% * 0.0185% (0.15 1.0 0.02 0.02) = 0.019% HB3 LEU 35 - HA ASP- 15 3.030% * 0.0185% (0.15 1.0 0.02 0.02) = 0.019% QG LYS+ 109 - HA MET 18 3.030% * 0.0181% (0.15 1.0 0.02 0.02) = 0.018% HG3 ARG+ 47 - HA MET 18 3.030% * 0.0181% (0.15 1.0 0.02 0.02) = 0.018% QG2 THR 10 - HA MET 18 3.030% * 0.0169% (0.14 1.0 0.02 6.22) = 0.017% HB3 LEU 28 - HA MET 18 3.030% * 0.0164% (0.13 1.0 0.02 0.02) = 0.016% HB2 LYS+ 20 - HA MET 18 3.030% * 0.0164% (0.13 1.0 0.02 4.64) = 0.016% HG2 LYS+ 20 - HA ARG+ 47 3.030% * 0.0162% (0.13 1.0 0.02 0.02) = 0.016% HB3 LEU 7 - HA MET 18 3.030% * 0.0158% (0.13 1.0 0.02 0.02) = 0.016% HG LEU 28 - HA ASP- 15 3.030% * 0.0145% (0.12 1.0 0.02 0.02) = 0.014% QG LYS+ 120 - HA MET 18 3.030% * 0.0096% (0.08 1.0 0.02 0.02) = 0.010% HB3 LEU 35 - HA MET 18 3.030% * 0.0096% (0.08 1.0 0.02 0.75) = 0.010% HG3 LYS+ 58 - HA ASP- 15 3.030% * 0.0078% (0.06 1.0 0.02 0.02) = 0.008% HG LEU 28 - HA MET 18 3.030% * 0.0075% (0.06 1.0 0.02 0.02) = 0.008% HG2 LYS+ 20 - HA ASP- 15 3.030% * 0.0062% (0.05 1.0 0.02 0.02) = 0.006% HG3 LYS+ 58 - HA MET 18 3.030% * 0.0041% (0.03 1.0 0.02 0.02) = 0.004% HG2 LYS+ 20 - HA MET 18 3.030% * 0.0032% (0.03 1.0 0.02 4.64) = 0.003% Peak 726 (1.50, 4.65, 54.81 ppm): 24 chemical-shift based assignments, quality = 0.681, support = 5.56, residual support = 138.1: O T HB3 ARG+ 47 - HA ARG+ 47 4.167% * 81.8966% (0.74 10.0 10.00 6.61 168.43) = 81.897% kept T HB3 ARG+ 47 - HA ASP- 15 4.167% * 10.2881% (0.28 1.0 10.00 0.66 0.10) = 10.288% kept QG2 THR 10 - HA ARG+ 47 4.167% * 4.8121% (0.71 1.0 1.00 1.23 2.79) = 4.812% kept HB2 LYS+ 21 - HA ARG+ 47 4.167% * 1.8706% (0.42 1.0 1.00 0.81 0.20) = 1.871% kept HB3 LYS+ 58 - HA ARG+ 47 4.167% * 0.6815% (0.24 1.0 1.00 0.53 1.84) = 0.681% QG LYS+ 33 - HA ARG+ 47 4.167% * 0.0814% (0.74 1.0 1.00 0.02 0.02) = 0.081% HG12 ILE 9 - HA ARG+ 47 4.167% * 0.0758% (0.69 1.0 1.00 0.02 1.17) = 0.076% QD LYS+ 32 - HA ARG+ 47 4.167% * 0.0400% (0.36 1.0 1.00 0.02 0.02) = 0.040% QG LYS+ 33 - HA ASP- 15 4.167% * 0.0311% (0.28 1.0 1.00 0.02 0.02) = 0.031% QG2 THR 10 - HA ASP- 15 4.167% * 0.0300% (0.27 1.0 1.00 0.02 0.02) = 0.030% HG12 ILE 9 - HA ASP- 15 4.167% * 0.0289% (0.26 1.0 1.00 0.02 0.02) = 0.029% QD LYS+ 21 - HA ARG+ 47 4.167% * 0.0228% (0.21 1.0 1.00 0.02 0.20) = 0.023% HB2 LYS+ 21 - HA ASP- 15 4.167% * 0.0178% (0.16 1.0 1.00 0.02 0.02) = 0.018% HB3 ARG+ 47 - HA MET 18 4.167% * 0.0162% (0.15 1.0 1.00 0.02 0.02) = 0.016% QG LYS+ 33 - HA MET 18 4.167% * 0.0161% (0.15 1.0 1.00 0.02 0.02) = 0.016% QG2 THR 10 - HA MET 18 4.167% * 0.0155% (0.14 1.0 1.00 0.02 6.22) = 0.016% QD LYS+ 32 - HA ASP- 15 4.167% * 0.0153% (0.14 1.0 1.00 0.02 0.02) = 0.015% HG12 ILE 9 - HA MET 18 4.167% * 0.0150% (0.14 1.0 1.00 0.02 10.99) = 0.015% HB3 LYS+ 58 - HA ASP- 15 4.167% * 0.0099% (0.09 1.0 1.00 0.02 0.02) = 0.010% HB2 LYS+ 21 - HA MET 18 4.167% * 0.0092% (0.08 1.0 1.00 0.02 0.15) = 0.009% QD LYS+ 21 - HA ASP- 15 4.167% * 0.0087% (0.08 1.0 1.00 0.02 0.02) = 0.009% QD LYS+ 32 - HA MET 18 4.167% * 0.0079% (0.07 1.0 1.00 0.02 0.11) = 0.008% HB3 LYS+ 58 - HA MET 18 4.167% * 0.0051% (0.05 1.0 1.00 0.02 0.02) = 0.005% QD LYS+ 21 - HA MET 18 4.167% * 0.0045% (0.04 1.0 1.00 0.02 0.15) = 0.005% Peak 727 (1.60, 4.65, 54.81 ppm): 39 chemical-shift based assignments, quality = 0.336, support = 4.35, residual support = 106.7: O T HG2 ARG+ 47 - HA ARG+ 47 2.564% * 63.0031% (0.28 10.0 10.00 6.32 168.43) = 63.003% kept HB3 GLN 49 - HA ARG+ 47 2.564% * 11.0079% (0.69 1.0 1.00 1.42 2.98) = 11.008% kept T HG2 ARG+ 47 - HA ASP- 15 2.564% * 10.3642% (0.11 1.0 10.00 0.86 0.10) = 10.364% kept QG2 THR 10 - HA ARG+ 47 2.564% * 7.4836% (0.54 1.0 1.00 1.23 2.79) = 7.484% kept HB3 LYS+ 58 - HA ARG+ 47 2.564% * 3.8813% (0.66 1.0 1.00 0.53 1.84) = 3.881% kept QB ARG+ 115 - HA ARG+ 47 2.564% * 1.8357% (0.33 1.0 1.00 0.49 0.02) = 1.836% kept T QD LYS+ 58 - HA ARG+ 47 2.564% * 0.5726% (0.25 1.0 10.00 0.02 1.84) = 0.573% HB3 LEU 37 - HA ASP- 15 2.564% * 0.4929% (0.28 1.0 1.00 0.16 0.02) = 0.493% T QD LYS+ 58 - HA ASP- 15 2.564% * 0.2188% (0.10 1.0 10.00 0.02 0.02) = 0.219% HB3 LEU 37 - HA ARG+ 47 2.564% * 0.1664% (0.74 1.0 1.00 0.02 0.02) = 0.166% QD LYS+ 66 - HA ARG+ 47 2.564% * 0.1588% (0.71 1.0 1.00 0.02 0.02) = 0.159% HB2 LEU 57 - HA ARG+ 47 2.564% * 0.0883% (0.39 1.0 1.00 0.02 0.21) = 0.088% QD LYS+ 66 - HA ASP- 15 2.564% * 0.0607% (0.27 1.0 1.00 0.02 0.02) = 0.061% HB3 GLN 49 - HA ASP- 15 2.564% * 0.0592% (0.26 1.0 1.00 0.02 0.02) = 0.059% HB VAL 73 - HA ARG+ 47 2.564% * 0.0573% (0.25 1.0 1.00 0.02 0.02) = 0.057% HB3 LYS+ 58 - HA ASP- 15 2.564% * 0.0563% (0.25 1.0 1.00 0.02 0.02) = 0.056% QG2 THR 10 - HA ASP- 15 2.564% * 0.0467% (0.21 1.0 1.00 0.02 0.02) = 0.047% HB2 LEU 57 - HA ASP- 15 2.564% * 0.0337% (0.15 1.0 1.00 0.02 0.02) = 0.034% HG3 LYS+ 34 - HA ARG+ 47 2.564% * 0.0332% (0.15 1.0 1.00 0.02 0.02) = 0.033% HD3 LYS+ 34 - HA ARG+ 47 2.564% * 0.0332% (0.15 1.0 1.00 0.02 0.02) = 0.033% HB3 LEU 37 - HA MET 18 2.564% * 0.0329% (0.15 1.0 1.00 0.02 0.02) = 0.033% QD LYS+ 66 - HA MET 18 2.564% * 0.0314% (0.14 1.0 1.00 0.02 0.02) = 0.031% HB3 GLN 49 - HA MET 18 2.564% * 0.0307% (0.14 1.0 1.00 0.02 0.14) = 0.031% HB3 LYS+ 58 - HA MET 18 2.564% * 0.0292% (0.13 1.0 1.00 0.02 0.02) = 0.029% QB ARG+ 115 - HA ASP- 15 2.564% * 0.0288% (0.13 1.0 1.00 0.02 0.02) = 0.029% HG2 LYS+ 34 - HA ARG+ 47 2.564% * 0.0259% (0.12 1.0 1.00 0.02 0.02) = 0.026% QG2 THR 10 - HA MET 18 2.564% * 0.0242% (0.11 1.0 1.00 0.02 6.22) = 0.024% HB VAL 73 - HA ASP- 15 2.564% * 0.0219% (0.10 1.0 1.00 0.02 0.02) = 0.022% HB2 LEU 57 - HA MET 18 2.564% * 0.0175% (0.08 1.0 1.00 0.02 0.02) = 0.017% QB ARG+ 115 - HA MET 18 2.564% * 0.0149% (0.07 1.0 1.00 0.02 0.02) = 0.015% HG3 LYS+ 34 - HA ASP- 15 2.564% * 0.0127% (0.06 1.0 1.00 0.02 0.02) = 0.013% HD3 LYS+ 34 - HA ASP- 15 2.564% * 0.0127% (0.06 1.0 1.00 0.02 0.02) = 0.013% HG2 ARG+ 47 - HA MET 18 2.564% * 0.0125% (0.06 1.0 1.00 0.02 0.02) = 0.012% HB VAL 73 - HA MET 18 2.564% * 0.0113% (0.05 1.0 1.00 0.02 0.02) = 0.011% QD LYS+ 58 - HA MET 18 2.564% * 0.0113% (0.05 1.0 1.00 0.02 0.02) = 0.011% HG2 LYS+ 34 - HA ASP- 15 2.564% * 0.0099% (0.04 1.0 1.00 0.02 0.02) = 0.010% HD3 LYS+ 34 - HA MET 18 2.564% * 0.0066% (0.03 1.0 1.00 0.02 0.02) = 0.007% HG3 LYS+ 34 - HA MET 18 2.564% * 0.0066% (0.03 1.0 1.00 0.02 0.02) = 0.007% HG2 LYS+ 34 - HA MET 18 2.564% * 0.0051% (0.02 1.0 1.00 0.02 0.02) = 0.005% Peak 728 (2.99, 4.65, 54.81 ppm): 15 chemical-shift based assignments, quality = 0.64, support = 6.16, residual support = 155.1: T HD3 ARG+ 47 - HA ARG+ 47 6.667% * 92.1100% (0.67 10.00 6.66 168.43) = 92.110% kept T HD3 ARG+ 47 - HA ASP- 15 6.667% * 6.4302% (0.26 10.00 0.37 0.10) = 6.430% kept HE3 LYS+ 32 - HA ARG+ 47 6.667% * 1.0355% (0.69 1.00 0.22 0.02) = 1.036% kept HB2 ASP- 52 - HA ARG+ 47 6.667% * 0.1018% (0.74 1.00 0.02 0.11) = 0.102% HB3 PHE 91 - HA ARG+ 47 6.667% * 0.0623% (0.45 1.00 0.02 0.02) = 0.062% HB2 TYR 100 - HA ARG+ 47 6.667% * 0.0581% (0.42 1.00 0.02 0.02) = 0.058% HB2 ASP- 52 - HA ASP- 15 6.667% * 0.0389% (0.28 1.00 0.02 0.02) = 0.039% HE3 LYS+ 32 - HA ASP- 15 6.667% * 0.0362% (0.26 1.00 0.02 0.02) = 0.036% HB3 PHE 91 - HA ASP- 15 6.667% * 0.0238% (0.17 1.00 0.02 0.02) = 0.024% HB2 TYR 100 - HA ASP- 15 6.667% * 0.0222% (0.16 1.00 0.02 0.02) = 0.022% HB2 ASP- 52 - HA MET 18 6.667% * 0.0201% (0.15 1.00 0.02 0.02) = 0.020% HE3 LYS+ 32 - HA MET 18 6.667% * 0.0188% (0.14 1.00 0.02 0.11) = 0.019% HD3 ARG+ 47 - HA MET 18 6.667% * 0.0182% (0.13 1.00 0.02 0.02) = 0.018% HB3 PHE 91 - HA MET 18 6.667% * 0.0123% (0.09 1.00 0.02 2.17) = 0.012% HB2 TYR 100 - HA MET 18 6.667% * 0.0115% (0.08 1.00 0.02 0.02) = 0.012% Peak 729 (3.07, 4.65, 54.81 ppm): 15 chemical-shift based assignments, quality = 0.685, support = 5.1, residual support = 149.6: T HD2 ARG+ 47 - HA ARG+ 47 6.667% * 88.8060% (0.73 10.00 5.67 168.43) = 88.806% kept T HD2 ARG+ 47 - HA ASP- 15 6.667% * 8.4402% (0.28 10.00 0.50 0.10) = 8.440% kept HB2 TYR 107 - HA ARG+ 47 6.667% * 2.3071% (0.51 1.00 0.74 0.25) = 2.307% kept HB2 PHE 91 - HA ARG+ 47 6.667% * 0.0874% (0.72 1.00 0.02 0.02) = 0.087% HE2 LYS+ 34 - HA ARG+ 47 6.667% * 0.0857% (0.71 1.00 0.02 0.02) = 0.086% HB2 ASN 12 - HA ARG+ 47 6.667% * 0.0757% (0.62 1.00 0.02 0.02) = 0.076% HB2 PHE 91 - HA ASP- 15 6.667% * 0.0334% (0.28 1.00 0.02 0.02) = 0.033% HE2 LYS+ 34 - HA ASP- 15 6.667% * 0.0327% (0.27 1.00 0.02 0.02) = 0.033% HB2 ASN 12 - HA ASP- 15 6.667% * 0.0289% (0.24 1.00 0.02 0.02) = 0.029% HB2 TYR 107 - HA ASP- 15 6.667% * 0.0238% (0.20 1.00 0.02 0.02) = 0.024% HD2 ARG+ 47 - HA MET 18 6.667% * 0.0176% (0.14 1.00 0.02 0.02) = 0.018% HB2 PHE 91 - HA MET 18 6.667% * 0.0173% (0.14 1.00 0.02 2.17) = 0.017% HE2 LYS+ 34 - HA MET 18 6.667% * 0.0170% (0.14 1.00 0.02 0.02) = 0.017% HB2 ASN 12 - HA MET 18 6.667% * 0.0150% (0.12 1.00 0.02 0.02) = 0.015% HB2 TYR 107 - HA MET 18 6.667% * 0.0123% (0.10 1.00 0.02 0.02) = 0.012% Peak 731 (3.07, 3.07, 43.81 ppm): 1 diagonal assignment: * HD2 ARG+ 47 - HD2 ARG+ 47 (0.85) kept Peak 732 (3.00, 3.00, 43.81 ppm): 1 diagonal assignment: * HD3 ARG+ 47 - HD3 ARG+ 47 (0.85) kept Peak 733 (1.35, 1.35, 27.31 ppm): 1 diagonal assignment: * HG3 ARG+ 47 - HG3 ARG+ 47 (0.60) kept Peak 734 (1.58, 1.58, 27.31 ppm): 1 diagonal assignment: * HG2 ARG+ 47 - HG2 ARG+ 47 (0.60) kept Peak 735 (1.50, 1.50, 33.13 ppm): 1 diagonal assignment: * HB3 ARG+ 47 - HB3 ARG+ 47 (0.93) kept Peak 736 (1.64, 1.64, 33.13 ppm): 1 diagonal assignment: * HB2 ARG+ 47 - HB2 ARG+ 47 (0.93) kept Peak 737 (3.34, 3.34, 51.57 ppm): 1 diagonal assignment: * HA ARG+ 74 - HA ARG+ 74 (0.75) kept Peak 738 (2.91, 3.34, 51.57 ppm): 8 chemical-shift based assignments, quality = 0.723, support = 5.91, residual support = 176.6: T HD3 ARG+ 74 - HA ARG+ 74 12.500% * 99.2016% (0.73 10.00 5.96 178.05) = 99.202% kept HB2 ASP- 54 - HA ARG+ 74 12.500% * 0.3761% (0.73 1.00 0.08 0.02) = 0.376% HE3 LYS+ 33 - HA ARG+ 74 12.500% * 0.0972% (0.71 1.00 0.02 0.02) = 0.097% HB2 ASP- 70 - HA ARG+ 74 12.500% * 0.0786% (0.58 1.00 0.02 0.02) = 0.079% HB2 ASP- 63 - HA ARG+ 74 12.500% * 0.0786% (0.58 1.00 0.02 0.02) = 0.079% HB2 ASP- 30 - HA ARG+ 74 12.500% * 0.0786% (0.58 1.00 0.02 0.02) = 0.079% HB3 PHE 16 - HA ARG+ 74 12.500% * 0.0665% (0.49 1.00 0.02 0.02) = 0.066% HB3 TYR 100 - HA ARG+ 74 12.500% * 0.0229% (0.17 1.00 0.02 0.02) = 0.023% Peak 739 (1.39, 3.34, 51.57 ppm): 7 chemical-shift based assignments, quality = 0.738, support = 6.0, residual support = 173.1: O T HB2 ARG+ 74 - HA ARG+ 74 14.286% * 97.2180% (0.74 10.0 10.00 6.16 178.05) = 97.218% kept QG2 THR 10 - HA ARG+ 74 14.286% * 2.5609% (0.74 1.0 1.00 0.53 0.02) = 2.561% kept QG LYS+ 119 - HA ARG+ 74 14.286% * 0.0860% (0.65 1.0 1.00 0.02 0.02) = 0.086% QB ALA 65 - HA ARG+ 74 14.286% * 0.0562% (0.43 1.0 1.00 0.02 0.02) = 0.056% HG LEU 28 - HA ARG+ 74 14.286% * 0.0372% (0.28 1.0 1.00 0.02 0.02) = 0.037% HG3 LYS+ 66 - HA ARG+ 74 14.286% * 0.0221% (0.17 1.0 1.00 0.02 0.02) = 0.022% HG2 LYS+ 66 - HA ARG+ 74 14.286% * 0.0196% (0.15 1.0 1.00 0.02 0.02) = 0.020% Peak 740 (1.15, 3.34, 51.57 ppm): 10 chemical-shift based assignments, quality = 0.64, support = 5.65, residual support = 170.6: O T HG2 ARG+ 74 - HA ARG+ 74 10.000% * 95.7600% (0.65 10.0 10.00 5.87 178.05) = 95.760% kept HG3 ARG+ 78 - HA ARG+ 74 10.000% * 1.7494% (0.23 1.0 1.00 1.03 0.35) = 1.749% kept QG2 THR 10 - HA ARG+ 74 10.000% * 1.1819% (0.31 1.0 1.00 0.53 0.02) = 1.182% kept HB3 LEU 57 - HA ARG+ 74 10.000% * 1.0997% (0.49 1.0 1.00 0.31 4.98) = 1.100% kept QG2 THR 111 - HA ARG+ 74 10.000% * 0.0922% (0.63 1.0 1.00 0.02 0.02) = 0.092% HB3 LEU 68 - HA ARG+ 74 10.000% * 0.0341% (0.23 1.0 1.00 0.02 0.02) = 0.034% QG2 THR 14 - HA ARG+ 74 10.000% * 0.0246% (0.17 1.0 1.00 0.02 0.02) = 0.025% QG2 THR 2 - HA ARG+ 74 10.000% * 0.0218% (0.15 1.0 1.00 0.02 0.02) = 0.022% QG LYS+ 118 - HA ARG+ 74 10.000% * 0.0193% (0.13 1.0 1.00 0.02 0.02) = 0.019% QG2 THR 42 - HA ARG+ 74 10.000% * 0.0170% (0.12 1.0 1.00 0.02 0.02) = 0.017% Peak 741 (0.94, 3.34, 51.57 ppm): 4 chemical-shift based assignments, quality = 0.738, support = 5.11, residual support = 153.4: O T HG3 ARG+ 74 - HA ARG+ 74 25.000% * 85.7463% (0.74 10.0 10.00 5.91 178.05) = 85.746% kept T HG LEU 57 - HA ARG+ 74 25.000% * 14.1976% (0.73 1.0 10.00 0.34 4.98) = 14.198% kept QD1 LEU 37 - HA ARG+ 74 25.000% * 0.0426% (0.37 1.0 1.00 0.02 0.02) = 0.043% QG2 VAL 43 - HA ARG+ 74 25.000% * 0.0135% (0.12 1.0 1.00 0.02 0.02) = 0.013% Peak 742 (0.37, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.74, support = 5.94, residual support = 178.0: O T HB3 ARG+ 74 - HA ARG+ 74 100.000% *100.0000% (0.74 10.0 10.00 5.94 178.05) = 100.000% kept Peak 743 (2.91, 2.91, 42.84 ppm): 1 diagonal assignment: * HD3 ARG+ 74 - HD3 ARG+ 74 (0.43) kept Peak 744 (3.32, 3.32, 42.84 ppm): 1 diagonal assignment: * HD2 ARG+ 74 - HD2 ARG+ 74 (0.43) kept Peak 745 (2.91, 3.32, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.427, support = 5.28, residual support = 177.1: O T HD3 ARG+ 74 - HD2 ARG+ 74 10.000% * 99.4431% (0.43 10.0 10.00 5.31 178.05) = 99.443% kept HB2 ASP- 63 - HD2 ARG+ 74 10.000% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.089% HB2 ASP- 70 - HD2 ARG+ 74 10.000% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.089% HB2 ASP- 30 - HD2 ARG+ 74 10.000% * 0.0892% (0.39 1.0 1.00 0.02 0.02) = 0.089% HB2 ASP- 54 - HD2 ARG+ 74 10.000% * 0.0863% (0.37 1.0 1.00 0.02 0.02) = 0.086% HE3 LYS+ 33 - HD2 ARG+ 74 10.000% * 0.0831% (0.36 1.0 1.00 0.02 0.02) = 0.083% HB3 PHE 16 - HD2 ARG+ 74 10.000% * 0.0796% (0.34 1.0 1.00 0.02 0.02) = 0.080% HD3 LYS+ 33 - HD2 ARG+ 74 10.000% * 0.0135% (0.06 1.0 1.00 0.02 0.02) = 0.013% HE3 LYS+ 58 - HD2 ARG+ 74 10.000% * 0.0135% (0.06 1.0 1.00 0.02 1.86) = 0.013% HE2 LYS+ 33 - HD2 ARG+ 74 10.000% * 0.0135% (0.06 1.0 1.00 0.02 0.02) = 0.013% Peak 746 (3.32, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.36, support = 5.42, residual support = 174.9: O T HD2 ARG+ 74 - HD3 ARG+ 74 25.000% * 63.8721% (0.43 10.0 10.00 5.31 178.05) = 63.872% kept T HA ARG+ 74 - HD3 ARG+ 74 25.000% * 33.6793% (0.23 1.0 10.00 5.96 178.05) = 33.679% kept QB TYR 77 - HD3 ARG+ 74 25.000% * 2.4073% (0.43 1.0 1.00 0.75 49.73) = 2.407% kept HB2 HIS 80 - HD3 ARG+ 74 25.000% * 0.0414% (0.28 1.0 1.00 0.02 0.10) = 0.041% Peak 749 (0.37, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.421, support = 5.36, residual support = 178.0: O T HB3 ARG+ 74 - HD2 ARG+ 74 100.000% *100.0000% (0.42 10.0 10.00 5.36 178.05) = 100.000% kept Peak 750 (0.94, 3.32, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.42, support = 4.4, residual support = 147.4: O T HG3 ARG+ 74 - HD2 ARG+ 74 25.000% * 82.3198% (0.42 10.0 10.00 5.26 178.05) = 82.320% kept T HG LEU 57 - HD2 ARG+ 74 25.000% * 17.6264% (0.41 1.0 10.00 0.43 4.98) = 17.626% kept QD1 LEU 37 - HD2 ARG+ 74 25.000% * 0.0409% (0.21 1.0 1.00 0.02 0.02) = 0.041% QG2 VAL 43 - HD2 ARG+ 74 25.000% * 0.0130% (0.07 1.0 1.00 0.02 0.02) = 0.013% Peak 751 (1.16, 3.32, 42.84 ppm): 7 chemical-shift based assignments, quality = 0.424, support = 5.18, residual support = 173.2: O T HG2 ARG+ 74 - HD2 ARG+ 74 14.286% * 97.2428% (0.43 10.0 10.00 5.33 178.05) = 97.243% kept HB3 LEU 57 - HD2 ARG+ 74 14.286% * 1.5969% (0.40 1.0 1.00 0.36 4.98) = 1.597% kept QG2 THR 10 - HD2 ARG+ 74 14.286% * 0.7703% (0.18 1.0 1.00 0.37 0.02) = 0.770% T HG13 ILE 48 - HD2 ARG+ 74 14.286% * 0.2165% (0.10 1.0 10.00 0.02 0.02) = 0.216% QG2 THR 111 - HD2 ARG+ 74 14.286% * 0.0970% (0.43 1.0 1.00 0.02 0.02) = 0.097% QG LYS+ 118 - HD2 ARG+ 74 14.286% * 0.0400% (0.18 1.0 1.00 0.02 0.02) = 0.040% QG2 THR 42 - HD2 ARG+ 74 14.286% * 0.0365% (0.16 1.0 1.00 0.02 0.02) = 0.036% Peak 752 (0.37, 2.91, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.421, support = 6.0, residual support = 178.0: O T HB3 ARG+ 74 - HD3 ARG+ 74 100.000% *100.0000% (0.42 10.0 10.00 6.00 178.05) = 100.000% kept Peak 753 (0.94, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.419, support = 4.45, residual support = 127.0: O T HG3 ARG+ 74 - HD3 ARG+ 74 25.000% * 70.5315% (0.42 10.0 10.00 5.95 178.05) = 70.532% kept T HG LEU 57 - HD3 ARG+ 74 25.000% * 29.4224% (0.41 1.0 10.00 0.85 4.98) = 29.422% kept QD1 LEU 37 - HD3 ARG+ 74 25.000% * 0.0350% (0.21 1.0 1.00 0.02 0.02) = 0.035% QG2 VAL 43 - HD3 ARG+ 74 25.000% * 0.0111% (0.07 1.0 1.00 0.02 0.02) = 0.011% Peak 754 (0.37, 0.37, 33.78 ppm): 1 diagonal assignment: * HB3 ARG+ 74 - HB3 ARG+ 74 (0.99) kept Peak 755 (1.40, 1.40, 33.78 ppm): 1 diagonal assignment: * HB2 ARG+ 74 - HB2 ARG+ 74 (0.99) kept Peak 756 (3.32, 0.37, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.832, support = 5.3, residual support = 168.2: O T HD2 ARG+ 74 - HB3 ARG+ 74 25.000% * 63.7198% (0.99 10.0 10.00 5.36 178.05) = 63.720% kept O T HA ARG+ 74 - HB3 ARG+ 74 25.000% * 28.6312% (0.44 10.0 10.00 5.94 178.05) = 28.631% kept QB TYR 77 - HB3 ARG+ 74 25.000% * 7.6026% (0.97 1.0 1.00 2.43 49.73) = 7.603% kept HB2 HIS 80 - HB3 ARG+ 74 25.000% * 0.0464% (0.72 1.0 1.00 0.02 0.10) = 0.046% Peak 757 (2.91, 0.37, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.952, support = 5.97, residual support = 177.1: O T HD3 ARG+ 74 - HB3 ARG+ 74 12.500% * 99.4771% (0.96 10.0 10.00 6.00 178.05) = 99.477% kept HB2 ASP- 54 - HB3 ARG+ 74 12.500% * 0.0995% (0.96 1.0 1.00 0.02 0.02) = 0.099% HE3 LYS+ 33 - HB3 ARG+ 74 12.500% * 0.0975% (0.94 1.0 1.00 0.02 0.02) = 0.098% HB2 ASP- 70 - HB3 ARG+ 74 12.500% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.079% HB2 ASP- 63 - HB3 ARG+ 74 12.500% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.079% HB2 ASP- 30 - HB3 ARG+ 74 12.500% * 0.0788% (0.76 1.0 1.00 0.02 0.02) = 0.079% HB3 PHE 16 - HB3 ARG+ 74 12.500% * 0.0667% (0.64 1.0 1.00 0.02 0.02) = 0.067% HB3 TYR 100 - HB3 ARG+ 74 12.500% * 0.0229% (0.22 1.0 1.00 0.02 0.02) = 0.023% Peak 758 (3.32, 1.40, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.829, support = 5.5, residual support = 170.0: O T HD2 ARG+ 74 - HB2 ARG+ 74 25.000% * 64.6951% (0.99 10.0 10.00 5.55 178.05) = 64.695% kept O T HA ARG+ 74 - HB2 ARG+ 74 25.000% * 29.0694% (0.44 10.0 10.00 6.16 178.05) = 29.069% kept QB TYR 77 - HB2 ARG+ 74 25.000% * 6.1884% (0.97 1.0 1.00 1.95 49.73) = 6.188% kept HB2 HIS 80 - HB2 ARG+ 74 25.000% * 0.0471% (0.72 1.0 1.00 0.02 0.10) = 0.047% Peak 759 (0.95, 0.95, 26.66 ppm): 2 diagonal assignments: * HG3 ARG+ 74 - HG3 ARG+ 74 (0.97) kept HG LEU 57 - HG LEU 57 (0.97) kept Peak 760 (1.16, 1.16, 26.66 ppm): 2 diagonal assignments: * HG2 ARG+ 74 - HG2 ARG+ 74 (0.97) kept HG13 ILE 48 - HG13 ILE 48 (0.04) kept Peak 761 (2.91, 0.95, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.954, support = 4.4, residual support = 125.7: O T HD3 ARG+ 74 - HG3 ARG+ 74 6.250% * 69.7697% (0.96 10.0 10.00 5.95 178.05) = 69.770% kept T HD3 ARG+ 74 - HG LEU 57 6.250% * 29.4952% (0.96 1.0 10.00 0.85 4.98) = 29.495% kept HB2 ASP- 54 - HG3 ARG+ 74 6.250% * 0.0650% (0.90 1.0 1.00 0.02 0.02) = 0.065% HB2 ASP- 54 - HG LEU 57 6.250% * 0.0648% (0.89 1.0 1.00 0.02 0.02) = 0.065% HE3 LYS+ 33 - HG3 ARG+ 74 6.250% * 0.0631% (0.87 1.0 1.00 0.02 0.02) = 0.063% HE3 LYS+ 33 - HG LEU 57 6.250% * 0.0630% (0.87 1.0 1.00 0.02 0.02) = 0.063% HB2 ASP- 63 - HG3 ARG+ 74 6.250% * 0.0588% (0.81 1.0 1.00 0.02 0.02) = 0.059% HB2 ASP- 70 - HG3 ARG+ 74 6.250% * 0.0588% (0.81 1.0 1.00 0.02 0.02) = 0.059% HB2 ASP- 30 - HG3 ARG+ 74 6.250% * 0.0588% (0.81 1.0 1.00 0.02 0.02) = 0.059% HB2 ASP- 63 - HG LEU 57 6.250% * 0.0587% (0.81 1.0 1.00 0.02 0.02) = 0.059% HB2 ASP- 70 - HG LEU 57 6.250% * 0.0587% (0.81 1.0 1.00 0.02 0.02) = 0.059% HB2 ASP- 30 - HG LEU 57 6.250% * 0.0587% (0.81 1.0 1.00 0.02 0.02) = 0.059% HB3 PHE 16 - HG3 ARG+ 74 6.250% * 0.0511% (0.70 1.0 1.00 0.02 0.02) = 0.051% HB3 PHE 16 - HG LEU 57 6.250% * 0.0510% (0.70 1.0 1.00 0.02 0.02) = 0.051% HB3 TYR 100 - HG3 ARG+ 74 6.250% * 0.0123% (0.17 1.0 1.00 0.02 0.02) = 0.012% HB3 TYR 100 - HG LEU 57 6.250% * 0.0123% (0.17 1.0 1.00 0.02 0.02) = 0.012% Peak 762 (3.32, 0.95, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.816, support = 4.56, residual support = 147.2: O T HD2 ARG+ 74 - HG3 ARG+ 74 12.500% * 53.4897% (0.97 10.0 10.00 5.26 178.05) = 53.490% kept O T HA ARG+ 74 - HG3 ARG+ 74 12.500% * 28.2047% (0.51 10.0 10.00 5.91 178.05) = 28.205% kept T HD2 ARG+ 74 - HG LEU 57 12.500% * 11.6070% (0.97 1.0 10.00 0.43 4.98) = 11.607% kept T HA ARG+ 74 - HG LEU 57 12.500% * 4.7327% (0.51 1.0 10.00 0.34 4.98) = 4.733% kept QB TYR 77 - HG3 ARG+ 74 12.500% * 1.8431% (0.97 1.0 1.00 0.69 49.73) = 1.843% kept QB TYR 77 - HG LEU 57 12.500% * 0.0534% (0.97 1.0 1.00 0.02 0.19) = 0.053% HB2 HIS 80 - HG3 ARG+ 74 12.500% * 0.0347% (0.63 1.0 1.00 0.02 0.10) = 0.035% HB2 HIS 80 - HG LEU 57 12.500% * 0.0346% (0.63 1.0 1.00 0.02 1.76) = 0.035% Peak 763 (2.91, 1.16, 26.66 ppm): 16 chemical-shift based assignments, quality = 0.953, support = 5.89, residual support = 174.7: O HD3 ARG+ 74 - HG2 ARG+ 74 6.250% * 98.1388% (0.96 10.0 6.00 178.05) = 98.139% kept HB3 PHE 16 - HG2 ARG+ 74 6.250% * 1.3093% (0.70 1.0 0.36 0.02) = 1.309% kept HB2 ASP- 54 - HG2 ARG+ 74 6.250% * 0.0914% (0.90 1.0 0.02 0.02) = 0.091% HE3 LYS+ 33 - HG2 ARG+ 74 6.250% * 0.0888% (0.87 1.0 0.02 0.02) = 0.089% HB2 ASP- 63 - HG2 ARG+ 74 6.250% * 0.0827% (0.81 1.0 0.02 0.02) = 0.083% HB2 ASP- 70 - HG2 ARG+ 74 6.250% * 0.0827% (0.81 1.0 0.02 0.02) = 0.083% HB2 ASP- 30 - HG2 ARG+ 74 6.250% * 0.0827% (0.81 1.0 0.02 0.02) = 0.083% HB3 TYR 100 - HG2 ARG+ 74 6.250% * 0.0173% (0.17 1.0 0.02 0.02) = 0.017% HD3 ARG+ 74 - HG13 ILE 48 6.250% * 0.0169% (0.17 1.0 0.02 0.02) = 0.017% HB2 ASP- 54 - HG13 ILE 48 6.250% * 0.0158% (0.15 1.0 0.02 0.02) = 0.016% HE3 LYS+ 33 - HG13 ILE 48 6.250% * 0.0153% (0.15 1.0 0.02 1.05) = 0.015% HB2 ASP- 30 - HG13 ILE 48 6.250% * 0.0143% (0.14 1.0 0.02 0.02) = 0.014% HB2 ASP- 63 - HG13 ILE 48 6.250% * 0.0143% (0.14 1.0 0.02 0.02) = 0.014% HB2 ASP- 70 - HG13 ILE 48 6.250% * 0.0143% (0.14 1.0 0.02 0.02) = 0.014% HB3 PHE 16 - HG13 ILE 48 6.250% * 0.0124% (0.12 1.0 0.02 0.02) = 0.012% HB3 TYR 100 - HG13 ILE 48 6.250% * 0.0030% (0.03 1.0 0.02 0.02) = 0.003% Peak 764 (3.32, 1.16, 26.66 ppm): 8 chemical-shift based assignments, quality = 0.815, support = 5.41, residual support = 173.5: O T HD2 ARG+ 74 - HG2 ARG+ 74 12.500% * 54.0127% (0.90 10.0 10.00 5.33 178.05) = 54.013% kept O T HA ARG+ 74 - HG2 ARG+ 74 12.500% * 42.4879% (0.70 10.0 10.00 5.87 178.05) = 42.488% kept QB TYR 77 - HG2 ARG+ 74 12.500% * 3.3584% (0.94 1.0 1.00 1.19 49.73) = 3.358% kept T HD2 ARG+ 74 - HG13 ILE 48 12.500% * 0.0932% (0.15 1.0 10.00 0.02 0.02) = 0.093% HB2 HIS 80 - HG2 ARG+ 74 12.500% * 0.0262% (0.44 1.0 1.00 0.02 0.10) = 0.026% QB TYR 77 - HG13 ILE 48 12.500% * 0.0097% (0.16 1.0 1.00 0.02 2.01) = 0.010% HA ARG+ 74 - HG13 ILE 48 12.500% * 0.0073% (0.12 1.0 1.00 0.02 0.02) = 0.007% HB2 HIS 80 - HG13 ILE 48 12.500% * 0.0045% (0.08 1.0 1.00 0.02 0.02) = 0.005% Peak 765 (5.70, 5.70, 53.84 ppm): 1 diagonal assignment: * HA ARG+ 78 - HA ARG+ 78 (0.97) kept Peak 766 (3.11, 5.70, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.932, support = 3.21, residual support = 15.3: HA VAL 73 - HA ARG+ 78 50.000% * 95.7992% (0.96 3.32 15.90) = 95.799% kept HB2 PHE 16 - HA ARG+ 78 50.000% * 4.2008% (0.22 0.65 2.35) = 4.201% kept Peak 767 (2.75, 5.70, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.805, support = 3.06, residual support = 7.66: HB2 TYR 5 - HA ARG+ 78 25.000% * 57.3589% (0.84 3.43 6.85) = 57.359% kept HG2 GLU- 36 - HA ARG+ 78 25.000% * 41.0190% (0.78 2.65 9.10) = 41.019% kept HB2 ASP- 6 - HA ARG+ 78 25.000% * 1.5457% (0.17 0.46 0.02) = 1.546% kept QB ASN 88 - HA ARG+ 78 25.000% * 0.0764% (0.19 0.02 0.24) = 0.076% Peak 768 (1.13, 5.70, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.916, support = 3.87, residual support = 47.4: O T HG3 ARG+ 78 - HA ARG+ 78 12.500% * 91.6250% (0.95 10.0 10.00 4.10 51.51) = 91.625% kept QG2 THR 10 - HA ARG+ 78 12.500% * 3.7222% (0.33 1.0 1.00 2.33 4.47) = 3.722% kept HG3 LYS+ 20 - HA ARG+ 78 12.500% * 1.9106% (0.36 1.0 1.00 1.09 0.11) = 1.911% kept HB3 LYS+ 20 - HA ARG+ 78 12.500% * 1.4887% (0.92 1.0 1.00 0.34 0.11) = 1.489% kept QG2 THR 2 - HA ARG+ 78 12.500% * 1.0424% (0.97 1.0 1.00 0.22 0.34) = 1.042% kept QG2 THR 14 - HA ARG+ 78 12.500% * 0.0935% (0.97 1.0 1.00 0.02 0.02) = 0.093% HB3 LEU 68 - HA ARG+ 78 12.500% * 0.0916% (0.95 1.0 1.00 0.02 0.02) = 0.092% QG2 THR 11 - HA ARG+ 78 12.500% * 0.0260% (0.27 1.0 1.00 0.02 0.19) = 0.026% Peak 769 (1.44, 5.70, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.826, support = 3.26, residual support = 31.3: O T HG2 ARG+ 78 - HA ARG+ 78 12.500% * 45.9999% (0.87 10.0 10.00 4.23 51.51) = 46.000% kept T HG13 ILE 9 - HA ARG+ 78 12.500% * 36.5064% (0.94 1.0 10.00 1.48 1.31) = 36.506% kept T HG12 ILE 79 - HA ARG+ 78 12.500% * 11.4193% (0.22 1.0 10.00 5.60 60.14) = 11.419% kept QG2 THR 10 - HA ARG+ 78 12.500% * 5.9739% (0.97 1.0 1.00 2.33 4.47) = 5.974% kept QB ALA 13 - HA ARG+ 78 12.500% * 0.0332% (0.63 1.0 1.00 0.02 0.02) = 0.033% HG2 LYS+ 58 - HA ARG+ 78 12.500% * 0.0270% (0.51 1.0 1.00 0.02 0.02) = 0.027% HG2 LYS+ 66 - HA ARG+ 78 12.500% * 0.0211% (0.40 1.0 1.00 0.02 0.27) = 0.021% HG3 LYS+ 66 - HA ARG+ 78 12.500% * 0.0193% (0.36 1.0 1.00 0.02 0.27) = 0.019% Peak 770 (1.72, 5.70, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.562, support = 1.11, residual support = 1.78: QG2 THR 10 - HA ARG+ 78 8.333% * 36.4165% (0.38 2.33 4.47) = 36.416% kept HB3 LYS+ 58 - HA ARG+ 78 8.333% * 16.0225% (0.78 0.49 0.02) = 16.022% kept QB LYS+ 119 - HA ARG+ 78 8.333% * 12.7368% (0.84 0.36 0.36) = 12.737% kept HB3 LEU 71 - HA ARG+ 78 8.333% * 9.6783% (0.24 0.96 1.06) = 9.678% kept QB LYS+ 120 - HA ARG+ 78 8.333% * 7.3072% (0.84 0.21 0.02) = 7.307% kept HG LEU 37 - HA ARG+ 78 8.333% * 6.3845% (0.92 0.17 0.02) = 6.384% kept HB2 LEU 37 - HA ARG+ 78 8.333% * 5.0171% (0.44 0.28 0.02) = 5.017% kept HB VAL 4 - HA ARG+ 78 8.333% * 4.3402% (0.63 0.17 0.02) = 4.340% kept HD2 LYS+ 33 - HA ARG+ 78 8.333% * 0.7933% (0.95 0.02 0.02) = 0.793% QB LYS+ 92 - HA ARG+ 78 8.333% * 0.5877% (0.71 0.02 0.02) = 0.588% QD LYS+ 109 - HA ARG+ 78 8.333% * 0.4909% (0.59 0.02 0.02) = 0.491% HD2 LYS+ 34 - HA ARG+ 78 8.333% * 0.2250% (0.27 0.02 0.02) = 0.225% Peak 771 (1.77, 5.70, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 3.92, residual support = 43.7: O T QB ARG+ 78 - HA ARG+ 78 8.333% * 84.3065% (0.67 10.0 10.00 4.47 51.51) = 84.307% kept QG2 THR 10 - HA ARG+ 78 8.333% * 4.0433% (0.27 1.0 1.00 2.33 4.47) = 4.043% kept HB3 LEU 71 - HA ARG+ 78 8.333% * 2.6389% (0.44 1.0 1.00 0.96 1.06) = 2.639% kept HB2 LEU 61 - HA ARG+ 78 8.333% * 2.1261% (0.84 1.0 1.00 0.40 1.88) = 2.126% kept QD1 LEU 71 - HA ARG+ 78 8.333% * 1.9249% (0.74 1.0 1.00 0.41 1.06) = 1.925% kept HD2 LYS+ 20 - HA ARG+ 78 8.333% * 1.6932% (0.67 1.0 1.00 0.40 0.11) = 1.693% kept HB3 LYS+ 58 - HA ARG+ 78 8.333% * 1.6780% (0.54 1.0 1.00 0.49 0.02) = 1.678% kept T HB3 LYS+ 66 - HA ARG+ 78 8.333% * 0.7940% (0.63 1.0 10.00 0.02 0.27) = 0.794% HB2 LEU 37 - HA ARG+ 78 8.333% * 0.4232% (0.24 1.0 1.00 0.28 0.02) = 0.423% QB GLU- 3 - HA ARG+ 78 8.333% * 0.2325% (0.36 1.0 1.00 0.10 0.02) = 0.232% QB LYS+ 109 - HA ARG+ 78 8.333% * 0.0891% (0.71 1.0 1.00 0.02 0.02) = 0.089% HD2 LYS+ 34 - HA ARG+ 78 8.333% * 0.0505% (0.40 1.0 1.00 0.02 0.02) = 0.050% Peak 772 (1.75, 1.75, 35.07 ppm): 2 diagonal assignments: * QB ARG+ 78 - QB ARG+ 78 (0.99) kept HB3 LYS+ 66 - HB3 LYS+ 66 (0.04) kept Peak 773 (2.75, 1.75, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.761, support = 4.15, residual support = 8.52: T HG2 GLU- 36 - QB ARG+ 78 12.500% * 81.6555% (0.76 10.00 4.43 9.10) = 81.655% kept HB2 TYR 5 - QB ARG+ 78 12.500% * 15.9328% (0.89 1.00 3.33 6.85) = 15.933% kept T HG2 GLU- 36 - HB3 LYS+ 66 12.500% * 2.3518% (0.14 10.00 0.31 0.02) = 2.352% kept QB ASN 88 - QB ARG+ 78 12.500% * 0.0187% (0.17 1.00 0.02 0.24) = 0.019% HB2 TYR 5 - HB3 LYS+ 66 12.500% * 0.0181% (0.17 1.00 0.02 0.02) = 0.018% HB2 ASP- 6 - QB ARG+ 78 12.500% * 0.0165% (0.15 1.00 0.02 0.02) = 0.016% QB ASN 88 - HB3 LYS+ 66 12.500% * 0.0035% (0.03 1.00 0.02 0.02) = 0.004% HB2 ASP- 6 - HB3 LYS+ 66 12.500% * 0.0031% (0.03 1.00 0.02 0.02) = 0.003% Peak 774 (3.12, 1.75, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.939, support = 4.15, residual support = 15.2: HA VAL 73 - QB ARG+ 78 25.000% * 95.1766% (0.97 4.33 15.90) = 95.177% kept HB2 PHE 16 - QB ARG+ 78 25.000% * 4.7087% (0.37 0.56 2.35) = 4.709% kept HA VAL 73 - HB3 LYS+ 66 25.000% * 0.0830% (0.18 0.02 0.02) = 0.083% HB2 PHE 16 - HB3 LYS+ 66 25.000% * 0.0318% (0.07 0.02 0.50) = 0.032% Peak 775 (5.69, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.855, support = 4.46, residual support = 51.4: O T HA ARG+ 78 - QB ARG+ 78 50.000% * 99.8116% (0.86 10.0 10.00 4.47 51.51) = 99.812% kept T HA ARG+ 78 - HB3 LYS+ 66 50.000% * 0.1884% (0.16 1.0 10.00 0.02 0.27) = 0.188% Peak 776 (1.45, 1.45, 28.28 ppm): 3 diagonal assignments: * HG2 ARG+ 78 - HG2 ARG+ 78 (0.99) kept HG13 ILE 9 - HG13 ILE 9 (0.68) kept HG12 ILE 79 - HG12 ILE 79 (0.08) kept Peak 777 (1.13, 1.13, 28.28 ppm): 1 diagonal assignment: * HG3 ARG+ 78 - HG3 ARG+ 78 (0.99) kept Peak 778 (5.69, 1.45, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 3.54, residual support = 37.3: O T HA ARG+ 78 - HG2 ARG+ 78 33.333% * 58.8384% (0.89 10.0 10.00 4.23 51.51) = 58.838% kept T HA ARG+ 78 - HG13 ILE 9 33.333% * 30.2746% (0.62 1.0 10.00 1.48 1.31) = 30.275% kept T HA ARG+ 78 - HG12 ILE 79 33.333% * 10.8870% (0.16 1.0 10.00 5.60 60.14) = 10.887% kept Peak 779 (5.69, 1.13, 28.28 ppm): 1 chemical-shift based assignment, quality = 0.885, support = 4.1, residual support = 51.5: O T HA ARG+ 78 - HG3 ARG+ 78 100.000% *100.0000% (0.89 10.0 10.00 4.10 51.51) = 100.000% kept Peak 780 (1.58, 1.58, 30.87 ppm): 1 diagonal assignment: * QB ARG+ 115 - QB ARG+ 115 (0.84) kept Peak 781 (4.16, 1.58, 30.87 ppm): 9 chemical-shift based assignments, quality = 0.348, support = 0.896, residual support = 0.702: O HA ARG+ 115 - QB ARG+ 115 11.111% * 89.3960% (0.32 10.0 1.00 1.00 0.78) = 89.396% kept T HA GLU- 89 - QB ARG+ 115 11.111% * 4.2724% (0.76 1.0 10.00 0.02 0.02) = 4.272% kept T HA LEU 37 - QB ARG+ 115 11.111% * 4.2724% (0.76 1.0 10.00 0.02 0.02) = 4.272% kept HA VAL 84 - QB ARG+ 115 11.111% * 0.4764% (0.84 1.0 1.00 0.02 0.02) = 0.476% HA GLU- 98 - QB ARG+ 115 11.111% * 0.4722% (0.84 1.0 1.00 0.02 0.02) = 0.472% HA LYS+ 118 - QB ARG+ 115 11.111% * 0.4597% (0.81 1.0 1.00 0.02 0.02) = 0.460% HB THR 14 - QB ARG+ 115 11.111% * 0.4506% (0.80 1.0 1.00 0.02 0.02) = 0.451% HA1 GLY 72 - QB ARG+ 115 11.111% * 0.1061% (0.19 1.0 1.00 0.02 0.02) = 0.106% HA THR 85 - QB ARG+ 115 11.111% * 0.0943% (0.17 1.0 1.00 0.02 0.02) = 0.094% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 782 (3.02, 1.58, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.582, support = 0.02, residual support = 0.02: T HE2 LYS+ 58 - QB ARG+ 115 25.000% * 53.3729% (0.78 10.00 0.02 0.02) = 53.373% kept T HD3 ARG+ 47 - QB ARG+ 115 25.000% * 25.9217% (0.38 10.00 0.02 0.02) = 25.922% kept T HB2 ASP- 52 - QB ARG+ 115 25.000% * 16.0756% (0.23 10.00 0.02 0.02) = 16.076% kept HB2 TYR 100 - QB ARG+ 115 25.000% * 4.6297% (0.68 1.00 0.02 0.02) = 4.630% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 783 (4.16, 4.16, 56.10 ppm): 2 diagonal assignments: HA LYS+ 118 - HA LYS+ 118 (0.69) kept * HA ARG+ 115 - HA ARG+ 115 (0.21) kept Peak 784 (4.25, 4.25, 56.10 ppm): 2 diagonal assignments: * HA MET 26 - HA MET 26 (0.99) kept HA GLU- 101 - HA GLU- 101 (0.21) kept Peak 785 (2.19, 2.19, 35.07 ppm): 1 diagonal assignment: * HB2 MET 26 - HB2 MET 26 (0.70) kept Peak 786 (2.00, 2.00, 35.07 ppm): 1 diagonal assignment: * HB3 MET 26 - HB3 MET 26 (0.70) kept Peak 787 (4.24, 2.00, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.677, support = 5.35, residual support = 151.6: O T HA MET 26 - HB3 MET 26 12.500% * 98.7287% (0.69 10.0 10.00 5.42 153.53) = 98.729% kept T HA GLU- 101 - HB3 MET 26 12.500% * 0.9298% (0.65 1.0 10.00 0.02 0.02) = 0.930% HA GLU- 94 - HB3 MET 26 12.500% * 0.0987% (0.69 1.0 1.00 0.02 0.02) = 0.099% HA LEU 71 - HB3 MET 26 12.500% * 0.0692% (0.48 1.0 1.00 0.02 0.02) = 0.069% HA GLU- 3 - HB3 MET 26 12.500% * 0.0652% (0.45 1.0 1.00 0.02 0.02) = 0.065% HA ALA 116 - HB3 MET 26 12.500% * 0.0530% (0.37 1.0 1.00 0.02 0.02) = 0.053% HB THR 85 - HB3 MET 26 12.500% * 0.0378% (0.26 1.0 1.00 0.02 0.24) = 0.038% HA LEU 35 - HB3 MET 26 12.500% * 0.0176% (0.12 1.0 1.00 0.02 0.74) = 0.018% Peak 788 (4.24, 2.19, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.667, support = 5.13, residual support = 142.1: O T HA MET 26 - HB2 MET 26 12.500% * 92.5747% (0.69 10.0 10.00 5.53 153.53) = 92.575% kept T HA GLU- 3 - HB2 MET 26 12.500% * 5.1977% (0.45 1.0 10.00 0.17 0.02) = 5.198% kept HA GLU- 94 - HB2 MET 26 12.500% * 1.1892% (0.69 1.0 1.00 0.26 0.02) = 1.189% kept T HA GLU- 101 - HB2 MET 26 12.500% * 0.8718% (0.65 1.0 10.00 0.02 0.02) = 0.872% HA LEU 71 - HB2 MET 26 12.500% * 0.0649% (0.48 1.0 1.00 0.02 0.02) = 0.065% HA ALA 116 - HB2 MET 26 12.500% * 0.0497% (0.37 1.0 1.00 0.02 0.02) = 0.050% HB THR 85 - HB2 MET 26 12.500% * 0.0354% (0.26 1.0 1.00 0.02 0.24) = 0.035% HA LEU 35 - HB2 MET 26 12.500% * 0.0165% (0.12 1.0 1.00 0.02 0.74) = 0.017% Peak 789 (2.42, 2.19, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.622, support = 5.56, residual support = 151.3: O T HG3 MET 26 - HB2 MET 26 33.333% * 98.5770% (0.63 10.0 10.00 5.63 153.53) = 98.577% kept HB3 ASP- 55 - HB2 MET 26 33.333% * 1.4060% (0.24 1.0 1.00 0.75 0.02) = 1.406% kept HB3 ASP- 83 - HB2 MET 26 33.333% * 0.0170% (0.11 1.0 1.00 0.02 0.02) = 0.017% Peak 790 (2.19, 2.00, 35.07 ppm): 13 chemical-shift based assignments, quality = 0.597, support = 4.23, residual support = 110.0: O T HB2 MET 26 - HB3 MET 26 7.692% * 69.9837% (0.69 10.0 10.00 5.59 153.53) = 69.984% kept T HG2 PRO 23 - HB3 MET 26 7.692% * 16.2649% (0.19 1.0 10.00 1.64 9.03) = 16.265% kept T HG LEU 68 - HB3 MET 26 7.692% * 9.2989% (0.69 1.0 10.00 0.27 9.33) = 9.299% kept HB2 LEU 68 - HB3 MET 26 7.692% * 2.7541% (0.65 1.0 1.00 0.84 9.33) = 2.754% kept T HB2 GLU- 36 - HB3 MET 26 7.692% * 1.2426% (0.26 1.0 10.00 0.09 0.02) = 1.243% kept HG3 GLU- 3 - HB3 MET 26 7.692% * 0.0712% (0.70 1.0 1.00 0.02 0.02) = 0.071% HG2 GLU- 3 - HB3 MET 26 7.692% * 0.0712% (0.70 1.0 1.00 0.02 0.02) = 0.071% QG GLU- 89 - HB3 MET 26 7.692% * 0.0700% (0.69 1.0 1.00 0.02 0.02) = 0.070% HG3 GLU- 19 - HB3 MET 26 7.692% * 0.0659% (0.65 1.0 1.00 0.02 0.02) = 0.066% QG GLU- 101 - HB3 MET 26 7.692% * 0.0596% (0.58 1.0 1.00 0.02 0.02) = 0.060% QG GLU- 98 - HB3 MET 26 7.692% * 0.0546% (0.53 1.0 1.00 0.02 0.02) = 0.055% HG3 GLU- 36 - HB3 MET 26 7.692% * 0.0490% (0.48 1.0 1.00 0.02 0.02) = 0.049% HB ILE 48 - HB3 MET 26 7.692% * 0.0141% (0.14 1.0 1.00 0.02 0.02) = 0.014% Peak 791 (2.42, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.622, support = 5.39, residual support = 151.3: O HG3 MET 26 - HB3 MET 26 33.333% * 98.5770% (0.63 10.0 5.46 153.53) = 98.577% kept HB3 ASP- 55 - HB3 MET 26 33.333% * 1.4060% (0.24 1.0 0.75 0.02) = 1.406% kept HB3 ASP- 83 - HB3 MET 26 33.333% * 0.0170% (0.11 1.0 0.02 0.02) = 0.017% Peak 792 (2.95, 2.00, 35.07 ppm): 9 chemical-shift based assignments, quality = 0.669, support = 5.11, residual support = 143.1: O T HG2 MET 26 - HB3 MET 26 11.111% * 93.1795% (0.68 10.0 10.00 5.44 153.53) = 93.179% kept HD3 LYS+ 33 - HB3 MET 26 11.111% * 2.6564% (0.61 1.0 1.00 0.63 1.33) = 2.656% kept HE2 LYS+ 33 - HB3 MET 26 11.111% * 2.3994% (0.61 1.0 1.00 0.57 1.33) = 2.399% kept HE3 LYS+ 58 - HB3 MET 26 11.111% * 1.4476% (0.61 1.0 1.00 0.35 0.20) = 1.448% kept HB3 TYR 107 - HB3 MET 26 11.111% * 0.0963% (0.70 1.0 1.00 0.02 0.02) = 0.096% HB2 PHE 51 - HB3 MET 26 11.111% * 0.0957% (0.69 1.0 1.00 0.02 0.02) = 0.096% HB2 ASP- 55 - HB3 MET 26 11.111% * 0.0866% (0.63 1.0 1.00 0.02 0.02) = 0.087% HB3 PHE 91 - HB3 MET 26 11.111% * 0.0215% (0.16 1.0 1.00 0.02 0.02) = 0.021% HB3 PHE 16 - HB3 MET 26 11.111% * 0.0169% (0.12 1.0 1.00 0.02 0.02) = 0.017% Peak 793 (2.95, 2.19, 35.07 ppm): 9 chemical-shift based assignments, quality = 0.667, support = 5.28, residual support = 143.9: O T HG2 MET 26 - HB2 MET 26 11.111% * 93.7029% (0.68 10.0 10.00 5.61 153.53) = 93.703% kept HE3 LYS+ 58 - HB2 MET 26 11.111% * 2.4802% (0.61 1.0 1.00 0.59 0.20) = 2.480% kept HD3 LYS+ 33 - HB2 MET 26 11.111% * 1.7124% (0.61 1.0 1.00 0.41 1.33) = 1.712% kept HE2 LYS+ 33 - HB2 MET 26 11.111% * 1.4934% (0.61 1.0 1.00 0.35 1.33) = 1.493% kept HB2 PHE 51 - HB2 MET 26 11.111% * 0.3886% (0.69 1.0 1.00 0.08 0.02) = 0.389% HB3 TYR 107 - HB2 MET 26 11.111% * 0.0969% (0.70 1.0 1.00 0.02 0.02) = 0.097% HB2 ASP- 55 - HB2 MET 26 11.111% * 0.0871% (0.63 1.0 1.00 0.02 0.02) = 0.087% HB3 PHE 91 - HB2 MET 26 11.111% * 0.0216% (0.16 1.0 1.00 0.02 0.02) = 0.022% HB3 PHE 16 - HB2 MET 26 11.111% * 0.0170% (0.12 1.0 1.00 0.02 0.02) = 0.017% Peak 795 (2.42, 2.42, 31.84 ppm): 1 diagonal assignment: * HG3 MET 26 - HG3 MET 26 (0.92) kept Peak 797 (2.95, 2.95, 31.84 ppm): 1 diagonal assignment: * HG2 MET 26 - HG2 MET 26 (0.98) kept Peak 798 (2.95, 2.42, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.91, support = 4.96, residual support = 137.5: O T HG2 MET 26 - HG3 MET 26 11.111% * 89.5198% (0.92 10.0 10.00 5.48 153.53) = 89.520% kept HD3 LYS+ 33 - HG3 MET 26 11.111% * 2.7167% (0.83 1.0 1.00 0.68 1.33) = 2.717% kept HB3 TYR 107 - HG3 MET 26 11.111% * 2.5802% (0.95 1.0 1.00 0.56 0.02) = 2.580% kept HE2 LYS+ 33 - HG3 MET 26 11.111% * 2.5152% (0.83 1.0 1.00 0.63 1.33) = 2.515% kept HB2 ASP- 55 - HG3 MET 26 11.111% * 1.1261% (0.86 1.0 1.00 0.27 0.02) = 1.126% kept HE3 LYS+ 58 - HG3 MET 26 11.111% * 1.0301% (0.83 1.0 1.00 0.26 0.20) = 1.030% kept HB2 PHE 51 - HG3 MET 26 11.111% * 0.4751% (0.95 1.0 1.00 0.10 0.02) = 0.475% HB3 PHE 91 - HG3 MET 26 11.111% * 0.0207% (0.21 1.0 1.00 0.02 0.02) = 0.021% HB3 PHE 16 - HG3 MET 26 11.111% * 0.0162% (0.17 1.0 1.00 0.02 0.02) = 0.016% Peak 799 (4.24, 2.42, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.82, support = 5.26, residual support = 148.1: O T HA MET 26 - HG3 MET 26 10.000% * 96.4905% (0.83 10.0 10.00 5.43 153.53) = 96.491% kept HB THR 85 - HG3 MET 26 10.000% * 1.9920% (0.54 1.0 1.00 0.63 0.24) = 1.992% kept T HA GLU- 101 - HG3 MET 26 10.000% * 1.1099% (0.95 1.0 10.00 0.02 0.02) = 1.110% kept HA GLU- 94 - HG3 MET 26 10.000% * 0.0965% (0.83 1.0 1.00 0.02 0.02) = 0.096% HA GLU- 3 - HG3 MET 26 10.000% * 0.0929% (0.80 1.0 1.00 0.02 0.02) = 0.093% HA ALA 116 - HG3 MET 26 10.000% * 0.0808% (0.69 1.0 1.00 0.02 0.02) = 0.081% HA LEU 71 - HG3 MET 26 10.000% * 0.0541% (0.46 1.0 1.00 0.02 0.02) = 0.054% HA LYS+ 99 - HG3 MET 26 10.000% * 0.0277% (0.24 1.0 1.00 0.02 0.12) = 0.028% HB THR 2 - HG3 MET 26 10.000% * 0.0277% (0.24 1.0 1.00 0.02 0.02) = 0.028% HA LYS+ 92 - HG3 MET 26 10.000% * 0.0277% (0.24 1.0 1.00 0.02 0.02) = 0.028% Peak 800 (4.24, 2.95, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.955, support = 5.36, residual support = 151.6: O T HA MET 26 - HG2 MET 26 12.500% * 98.7287% (0.97 10.0 10.00 5.43 153.53) = 98.729% kept T HA GLU- 101 - HG2 MET 26 12.500% * 0.9298% (0.91 1.0 10.00 0.02 0.02) = 0.930% HA GLU- 94 - HG2 MET 26 12.500% * 0.0987% (0.97 1.0 1.00 0.02 0.02) = 0.099% HA LEU 71 - HG2 MET 26 12.500% * 0.0692% (0.68 1.0 1.00 0.02 0.02) = 0.069% HA GLU- 3 - HG2 MET 26 12.500% * 0.0652% (0.64 1.0 1.00 0.02 0.02) = 0.065% HA ALA 116 - HG2 MET 26 12.500% * 0.0530% (0.52 1.0 1.00 0.02 0.02) = 0.053% HB THR 85 - HG2 MET 26 12.500% * 0.0378% (0.37 1.0 1.00 0.02 0.24) = 0.038% HA LEU 35 - HG2 MET 26 12.500% * 0.0176% (0.17 1.0 1.00 0.02 0.74) = 0.018% Peak 801 (2.42, 2.95, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.934, support = 5.19, residual support = 144.0: O T HG3 MET 26 - HG2 MET 26 33.333% * 93.7972% (0.98 10.0 10.00 5.48 153.53) = 93.797% kept T HB3 ASP- 55 - HG2 MET 26 33.333% * 6.1737% (0.17 1.0 10.00 0.75 0.02) = 6.174% kept HB3 ASP- 83 - HG2 MET 26 33.333% * 0.0290% (0.30 1.0 1.00 0.02 0.02) = 0.029% Peak 803 (2.19, 2.95, 31.84 ppm): 13 chemical-shift based assignments, quality = 0.962, support = 5.07, residual support = 135.0: O T HB2 MET 26 - HG2 MET 26 7.692% * 87.2192% (0.97 10.0 10.00 5.61 153.53) = 87.219% kept HG LEU 68 - HG2 MET 26 7.692% * 7.1350% (0.97 1.0 1.00 1.64 9.33) = 7.135% kept HB2 LEU 68 - HG2 MET 26 7.692% * 4.9906% (0.99 1.0 1.00 1.12 9.33) = 4.991% kept HG3 GLU- 19 - HG2 MET 26 7.692% * 0.0890% (0.99 1.0 1.00 0.02 0.02) = 0.089% QG GLU- 89 - HG2 MET 26 7.692% * 0.0872% (0.97 1.0 1.00 0.02 0.02) = 0.087% QG GLU- 101 - HG2 MET 26 7.692% * 0.0872% (0.97 1.0 1.00 0.02 0.02) = 0.087% QG GLU- 98 - HG2 MET 26 7.692% * 0.0842% (0.93 1.0 1.00 0.02 0.02) = 0.084% HG3 GLU- 3 - HG2 MET 26 7.692% * 0.0842% (0.93 1.0 1.00 0.02 0.02) = 0.084% HG2 GLU- 3 - HG2 MET 26 7.692% * 0.0842% (0.93 1.0 1.00 0.02 0.02) = 0.084% HB2 GLU- 36 - HG2 MET 26 7.692% * 0.0540% (0.60 1.0 1.00 0.02 0.02) = 0.054% HG3 GLU- 36 - HG2 MET 26 7.692% * 0.0399% (0.44 1.0 1.00 0.02 0.02) = 0.040% HB ILE 48 - HG2 MET 26 7.692% * 0.0334% (0.37 1.0 1.00 0.02 0.02) = 0.033% HG2 PRO 23 - HG2 MET 26 7.692% * 0.0120% (0.13 1.0 1.00 0.02 9.03) = 0.012% Peak 804 (1.99, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.882, support = 5.09, residual support = 141.4: O T HB3 MET 26 - HG2 MET 26 9.091% * 91.8878% (0.93 10.0 10.00 5.44 153.53) = 91.888% kept HG3 PRO 23 - HG2 MET 26 9.091% * 3.1015% (0.25 1.0 1.00 2.56 9.03) = 3.101% kept T HB2 LYS+ 33 - HG2 MET 26 9.091% * 2.4082% (0.44 1.0 10.00 0.11 1.33) = 2.408% kept HB ILE 9 - HG2 MET 26 9.091% * 1.0464% (0.60 1.0 1.00 0.36 1.53) = 1.046% kept HG3 MET 46 - HG2 MET 26 9.091% * 0.6848% (0.37 1.0 1.00 0.38 0.02) = 0.685% HB3 LYS+ 34 - HG2 MET 26 9.091% * 0.5836% (0.44 1.0 1.00 0.27 0.02) = 0.584% HG2 PRO 17 - HG2 MET 26 9.091% * 0.0871% (0.88 1.0 1.00 0.02 0.02) = 0.087% HB2 GLU- 19 - HG2 MET 26 9.091% * 0.0843% (0.86 1.0 1.00 0.02 0.02) = 0.084% QG MET 102 - HG2 MET 26 9.091% * 0.0705% (0.72 1.0 1.00 0.02 0.02) = 0.071% HB3 GLU- 36 - HG2 MET 26 9.091% * 0.0242% (0.25 1.0 1.00 0.02 0.02) = 0.024% HG3 GLU- 60 - HG2 MET 26 9.091% * 0.0216% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 805 (5.11, 5.11, 54.49 ppm): 1 diagonal assignment: * HA MET 46 - HA MET 46 (0.88) kept Peak 806 (1.81, 1.81, 37.34 ppm): 1 diagonal assignment: * HB3 MET 46 - HB3 MET 46 (0.42) kept Peak 807 (1.96, 1.96, 37.34 ppm): 1 diagonal assignment: * HB2 MET 46 - HB2 MET 46 (0.79) kept Peak 808 (1.96, 1.81, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.556, support = 4.29, residual support = 74.8: O T HB2 MET 46 - HB3 MET 46 16.667% * 67.2034% (0.56 10.0 10.00 5.94 111.00) = 67.203% kept T HG3 PRO 23 - HB3 MET 46 16.667% * 31.5136% (0.56 1.0 10.00 0.94 0.78) = 31.514% kept HB3 GLU- 36 - HB3 MET 46 16.667% * 1.1797% (0.56 1.0 1.00 0.35 0.32) = 1.180% kept HB2 LYS+ 33 - HB3 MET 46 16.667% * 0.0558% (0.46 1.0 1.00 0.02 0.02) = 0.056% HB2 LEU 71 - HB3 MET 46 16.667% * 0.0238% (0.20 1.0 1.00 0.02 2.65) = 0.024% HG2 PRO 17 - HB3 MET 46 16.667% * 0.0238% (0.20 1.0 1.00 0.02 0.02) = 0.024% Peak 809 (1.82, 1.96, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.763, support = 5.68, residual support = 106.0: O T HB3 MET 46 - HB2 MET 46 14.286% * 95.5008% (0.78 10.0 10.00 5.94 111.00) = 95.501% kept HG2 LYS+ 32 - HB2 MET 46 14.286% * 1.5366% (0.55 1.0 1.00 0.46 1.12) = 1.537% kept HB2 LEU 35 - HB2 MET 46 14.286% * 1.4562% (0.79 1.0 1.00 0.30 0.02) = 1.456% kept HB3 LYS+ 58 - HB2 MET 46 14.286% * 0.8267% (0.22 1.0 1.00 0.62 0.11) = 0.827% HG LEU 35 - HB2 MET 46 14.286% * 0.6068% (0.79 1.0 1.00 0.13 0.02) = 0.607% HB2 LEU 50 - HB2 MET 46 14.286% * 0.0552% (0.45 1.0 1.00 0.02 0.02) = 0.055% QG2 THR 10 - HB2 MET 46 14.286% * 0.0177% (0.14 1.0 1.00 0.02 1.76) = 0.018% Peak 810 (2.23, 1.96, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.6, support = 3.95, residual support = 80.3: O T HG2 MET 46 - HB2 MET 46 20.000% * 72.1854% (0.66 10.0 10.00 5.22 111.00) = 72.185% kept T HG3 GLU- 36 - HB2 MET 46 20.000% * 12.2852% (0.24 1.0 10.00 0.92 0.32) = 12.285% kept T HG2 PRO 23 - HB2 MET 46 20.000% * 12.1364% (0.58 1.0 10.00 0.39 0.78) = 12.136% kept HG2 GLN 49 - HB2 MET 46 20.000% * 2.9168% (0.73 1.0 1.00 0.73 0.93) = 2.917% kept QG GLU- 94 - HB2 MET 46 20.000% * 0.4762% (0.77 1.0 1.00 0.11 0.02) = 0.476% Peak 811 (2.23, 1.81, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.477, support = 4.15, residual support = 100.1: O HG2 MET 46 - HB3 MET 46 20.000% * 90.1302% (0.48 10.0 4.50 111.00) = 90.130% kept HG2 GLN 49 - HB3 MET 46 20.000% * 4.3931% (0.53 1.0 0.88 0.93) = 4.393% kept HG2 PRO 23 - HB3 MET 46 20.000% * 4.3131% (0.42 1.0 1.10 0.78) = 4.313% kept HG3 GLU- 36 - HB3 MET 46 20.000% * 1.0595% (0.18 1.0 0.64 0.32) = 1.059% kept QG GLU- 94 - HB3 MET 46 20.000% * 0.1041% (0.56 1.0 0.02 0.02) = 0.104% Peak 812 (5.11, 1.81, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.554, support = 6.01, residual support = 109.7: O T HA MET 46 - HB3 MET 46 50.000% * 98.8024% (0.56 10.0 10.00 6.08 111.00) = 98.802% kept HA THR 11 - HB3 MET 46 50.000% * 1.1976% (0.42 1.0 1.00 0.32 0.02) = 1.198% kept Peak 813 (5.11, 1.96, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.765, support = 5.8, residual support = 110.9: O T HA MET 46 - HB2 MET 46 50.000% * 99.9248% (0.77 10.0 10.00 5.80 111.00) = 99.925% kept HA THR 11 - HB2 MET 46 50.000% * 0.0752% (0.58 1.0 1.00 0.02 0.02) = 0.075% Peak 815 (2.23, 2.23, 30.54 ppm): 1 diagonal assignment: * HG2 MET 46 - HG2 MET 46 (0.71) kept Peak 816 (2.01, 2.01, 30.54 ppm): 2 diagonal assignments: * HG3 MET 46 - HG3 MET 46 (0.71) kept HB2 GLU- 19 - HB2 GLU- 19 (0.50) kept Peak 817 (5.11, 2.23, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.685, support = 5.27, residual support = 110.9: O T HA MET 46 - HG2 MET 46 50.000% * 99.9248% (0.69 10.0 10.00 5.27 111.00) = 99.925% kept HA THR 11 - HG2 MET 46 50.000% * 0.0752% (0.52 1.0 1.00 0.02 0.02) = 0.075% Peak 818 (5.11, 2.01, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.683, support = 5.33, residual support = 105.4: O HA MET 46 - HG3 MET 46 25.000% * 94.9132% (0.69 10.0 5.55 111.00) = 94.913% kept HA MET 46 - HB2 GLU- 19 25.000% * 4.9461% (0.66 1.0 1.07 0.12) = 4.946% kept HA THR 11 - HG3 MET 46 25.000% * 0.0714% (0.52 1.0 0.02 0.02) = 0.071% HA THR 11 - HB2 GLU- 19 25.000% * 0.0693% (0.50 1.0 0.02 0.02) = 0.069% Peak 819 (2.58, 2.58, 31.84 ppm): 1 diagonal assignment: * QG MET 18 - QG MET 18 (0.18) kept Peak 820 (4.67, 2.58, 31.84 ppm): 7 chemical-shift based assignments, quality = 0.17, support = 3.14, residual support = 30.0: O HA MET 18 - QG MET 18 14.286% * 99.7234% (0.17 10.0 3.15 30.10) = 99.723% kept HA SER 27 - QG MET 18 14.286% * 0.0766% (0.13 1.0 0.02 0.02) = 0.077% HA SER 67 - QG MET 18 14.286% * 0.0597% (0.10 1.0 0.02 0.02) = 0.060% HA LEU 61 - QG MET 18 14.286% * 0.0597% (0.10 1.0 0.02 0.02) = 0.060% HA ARG+ 47 - QG MET 18 14.286% * 0.0360% (0.06 1.0 0.02 0.02) = 0.036% HA ASN 88 - QG MET 18 14.286% * 0.0263% (0.05 1.0 0.02 0.14) = 0.026% HA ASP- 63 - QG MET 18 14.286% * 0.0185% (0.03 1.0 0.02 0.02) = 0.018% Peak 821 (2.03, 2.03, 36.04 ppm): 1 diagonal assignment: * QB MET 18 - QB MET 18 (0.96) kept Peak 822 (2.57, 2.03, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.816, support = 2.7, residual support = 29.4: O T QG MET 18 - QB MET 18 16.667% * 97.5511% (0.83 10.0 10.00 2.75 30.10) = 97.551% kept HB3 TYR 5 - QB MET 18 16.667% * 1.8708% (0.39 1.0 1.00 0.81 0.70) = 1.871% kept HB2 ASP- 90 - QB MET 18 16.667% * 0.4490% (0.30 1.0 1.00 0.26 0.02) = 0.449% HB3 ASP- 44 - QB MET 18 16.667% * 0.0728% (0.62 1.0 1.00 0.02 0.02) = 0.073% HB3 ASP- 93 - QB MET 18 16.667% * 0.0313% (0.27 1.0 1.00 0.02 0.02) = 0.031% HB3 HIS 80 - QB MET 18 16.667% * 0.0250% (0.21 1.0 1.00 0.02 0.02) = 0.025% Peak 823 (5.41, 5.41, 53.84 ppm): 1 diagonal assignment: * HA TYR 5 - HA TYR 5 (0.73) kept Peak 825 (2.74, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.731, support = 4.74, residual support = 102.7: O T HB2 TYR 5 - HA TYR 5 33.333% * 98.9120% (0.73 10.0 10.00 4.79 103.80) = 98.912% kept HG2 GLU- 36 - HA TYR 5 33.333% * 1.0684% (0.36 1.0 1.00 0.44 0.55) = 1.068% kept HB3 PHE 51 - HA TYR 5 33.333% * 0.0196% (0.15 1.0 1.00 0.02 6.82) = 0.020% Peak 826 (2.59, 5.41, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.676, support = 4.91, residual support = 89.2: O T HB3 TYR 5 - HA TYR 5 12.500% * 76.6270% (0.73 10.0 10.00 4.96 103.80) = 76.627% kept HB3 ASP- 75 - HA TYR 5 12.500% * 15.0419% (0.56 1.0 1.00 5.14 39.88) = 15.042% kept HB3 ASP- 6 - HA TYR 5 12.500% * 7.9238% (0.36 1.0 1.00 4.25 46.82) = 7.924% kept QB ASN 29 - HA TYR 5 12.500% * 0.1726% (0.30 1.0 1.00 0.11 0.02) = 0.173% HB3 ASP- 93 - HA TYR 5 12.500% * 0.0740% (0.71 1.0 1.00 0.02 0.02) = 0.074% HB3 HIS 80 - HA TYR 5 12.500% * 0.0707% (0.68 1.0 1.00 0.02 3.18) = 0.071% QG MET 18 - HA TYR 5 12.500% * 0.0556% (0.53 1.0 1.00 0.02 0.70) = 0.056% QE LYS+ 99 - HA TYR 5 12.500% * 0.0344% (0.33 1.0 1.00 0.02 0.02) = 0.034% Peak 827 (2.59, 2.59, 40.57 ppm): 1 diagonal assignment: * HB3 TYR 5 - HB3 TYR 5 (0.82) kept Peak 828 (2.75, 2.75, 40.57 ppm): 1 diagonal assignment: * HB2 TYR 5 - HB2 TYR 5 (0.48) kept Peak 829 (5.40, 2.59, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.779, support = 4.74, residual support = 96.3: O T HA TYR 5 - HB3 TYR 5 50.000% * 92.6753% (0.79 10.0 10.00 4.96 103.80) = 92.675% kept HA LYS+ 21 - HB3 TYR 5 50.000% * 7.3247% (0.65 1.0 1.00 1.91 1.81) = 7.325% kept Peak 830 (5.41, 2.75, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.583, support = 4.7, residual support = 101.4: O T HA TYR 5 - HB2 TYR 5 50.000% * 97.6016% (0.59 10.0 10.00 4.79 103.80) = 97.602% kept HA LYS+ 21 - HB2 TYR 5 50.000% * 2.3984% (0.28 1.0 1.00 1.04 1.81) = 2.398% kept Peak 831 (2.26, 2.26, 41.54 ppm): 1 diagonal assignment: * HB3 TYR 22 - HB3 TYR 22 (0.59) kept Peak 832 (3.17, 3.17, 41.54 ppm): 1 diagonal assignment: * HB2 TYR 22 - HB2 TYR 22 (0.54) kept Peak 833 (2.26, 3.17, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.575, support = 5.65, residual support = 153.5: O T HB3 TYR 22 - HB2 TYR 22 20.000% * 96.3078% (0.58 10.0 10.00 5.85 159.32) = 96.308% kept HB2 GLN 49 - HB2 TYR 22 20.000% * 2.3725% (0.57 1.0 1.00 0.50 0.55) = 2.373% kept HG2 GLU- 19 - HB2 TYR 22 20.000% * 1.2033% (0.47 1.0 1.00 0.31 1.72) = 1.203% kept HB VAL 84 - HB2 TYR 22 20.000% * 0.0972% (0.58 1.0 1.00 0.02 0.02) = 0.097% HG2 MET 46 - HB2 TYR 22 20.000% * 0.0192% (0.12 1.0 1.00 0.02 0.78) = 0.019% Peak 834 (3.18, 2.26, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.603, support = 5.85, residual support = 159.3: O T HB2 TYR 22 - HB3 TYR 22 100.000% *100.0000% (0.60 10.0 10.00 5.85 159.32) = 100.000% kept Peak 835 (5.25, 2.26, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.594, support = 6.15, residual support = 147.5: O T HA TYR 22 - HB3 TYR 22 33.333% * 92.3835% (0.60 10.0 10.00 6.56 159.32) = 92.384% kept HA ALA 81 - HB3 TYR 22 33.333% * 5.5591% (0.56 1.0 1.00 1.29 1.97) = 5.559% kept HA LEU 50 - HB3 TYR 22 33.333% * 2.0574% (0.25 1.0 1.00 1.07 11.33) = 2.057% kept Peak 836 (5.25, 3.17, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.575, support = 6.68, residual support = 158.6: O T HA TYR 22 - HB2 TYR 22 33.333% * 99.5476% (0.58 10.0 10.00 6.71 159.32) = 99.548% kept HA ALA 81 - HB2 TYR 22 33.333% * 0.4111% (0.54 1.0 1.00 0.09 1.97) = 0.411% HA LEU 50 - HB2 TYR 22 33.333% * 0.0413% (0.24 1.0 1.00 0.02 11.33) = 0.041% Peak 837 (5.25, 5.25, 54.49 ppm): 1 diagonal assignment: * HA TYR 22 - HA TYR 22 (0.99) kept Peak 838 (3.17, 5.25, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.942, support = 6.71, residual support = 159.3: O T HB2 TYR 22 - HA TYR 22 100.000% *100.0000% (0.94 10.0 10.00 6.71 159.32) = 100.000% kept Peak 840 (4.44, 4.44, 57.08 ppm): 1 diagonal assignment: * HA TYR 77 - HA TYR 77 (0.96) kept Peak 841 (3.32, 4.44, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.916, support = 3.31, residual support = 48.1: O T QB TYR 77 - HA TYR 77 25.000% * 91.5797% (0.92 10.0 10.00 3.49 47.96) = 91.580% kept HD2 ARG+ 74 - HA TYR 77 25.000% * 6.4972% (0.95 1.0 1.00 1.38 49.73) = 6.497% kept HA ARG+ 74 - HA TYR 77 25.000% * 1.8506% (0.39 1.0 1.00 0.95 49.73) = 1.851% kept HB2 HIS 80 - HA TYR 77 25.000% * 0.0725% (0.73 1.0 1.00 0.02 0.02) = 0.073% Peak 842 (3.33, 3.33, 37.66 ppm): 1 diagonal assignment: * QB TYR 77 - QB TYR 77 (0.70) kept Peak 843 (4.44, 3.33, 37.66 ppm): 7 chemical-shift based assignments, quality = 0.705, support = 3.38, residual support = 46.2: O T HA TYR 77 - QB TYR 77 14.286% * 96.2720% (0.71 10.0 10.00 3.49 47.96) = 96.272% kept HA ASP- 30 - QB TYR 77 14.286% * 1.8408% (0.73 1.0 1.00 0.37 0.02) = 1.841% kept HA MET 102 - QB TYR 77 14.286% * 1.6947% (0.36 1.0 1.00 0.70 0.02) = 1.695% kept HA TYR 107 - QB TYR 77 14.286% * 0.0605% (0.45 1.0 1.00 0.02 0.02) = 0.061% HA SER 103 - QB TYR 77 14.286% * 0.0565% (0.42 1.0 1.00 0.02 0.02) = 0.056% HA SER 113 - QB TYR 77 14.286% * 0.0447% (0.33 1.0 1.00 0.02 0.02) = 0.045% HB THR 42 - QB TYR 77 14.286% * 0.0308% (0.23 1.0 1.00 0.02 0.02) = 0.031% Peak 844 (4.54, 4.54, 57.72 ppm): 3 diagonal assignments: * HA TYR 100 - HA TYR 100 (1.00) kept HA PHE 91 - HA PHE 91 (0.32) kept HA SER 45 - HA SER 45 (0.18) kept Peak 845 (2.88, 4.54, 57.72 ppm): 12 chemical-shift based assignments, quality = 0.986, support = 4.03, residual support = 38.5: O T HB3 TYR 100 - HA TYR 100 8.333% * 99.1066% (1.00 10.0 10.00 4.06 38.84) = 99.107% kept T HB3 TYR 100 - HA PHE 91 8.333% * 0.4146% (0.42 1.0 10.00 0.02 0.11) = 0.415% T HB3 TYR 100 - HA SER 45 8.333% * 0.2449% (0.25 1.0 10.00 0.02 0.02) = 0.245% HB2 ASP- 83 - HA TYR 100 8.333% * 0.0759% (0.76 1.0 1.00 0.02 0.02) = 0.076% HE3 LYS+ 33 - HA TYR 100 8.333% * 0.0339% (0.34 1.0 1.00 0.02 0.02) = 0.034% HB2 ASP- 83 - HA PHE 91 8.333% * 0.0318% (0.32 1.0 1.00 0.02 0.02) = 0.032% HB2 ASP- 54 - HA TYR 100 8.333% * 0.0307% (0.31 1.0 1.00 0.02 0.02) = 0.031% HB2 ASP- 83 - HA SER 45 8.333% * 0.0188% (0.19 1.0 1.00 0.02 0.02) = 0.019% HE3 LYS+ 33 - HA PHE 91 8.333% * 0.0142% (0.14 1.0 1.00 0.02 0.24) = 0.014% HB2 ASP- 54 - HA PHE 91 8.333% * 0.0128% (0.13 1.0 1.00 0.02 0.02) = 0.013% HE3 LYS+ 33 - HA SER 45 8.333% * 0.0084% (0.08 1.0 1.00 0.02 0.63) = 0.008% HB2 ASP- 54 - HA SER 45 8.333% * 0.0076% (0.08 1.0 1.00 0.02 0.02) = 0.008% Peak 846 (3.01, 4.54, 57.72 ppm): 15 chemical-shift based assignments, quality = 0.95, support = 3.76, residual support = 37.1: O T HB2 TYR 100 - HA TYR 100 6.667% * 95.6045% (0.98 10.0 10.00 3.92 38.84) = 95.604% kept T HB2 TYR 100 - HA PHE 91 6.667% * 3.8038% (0.41 1.0 10.00 0.19 0.11) = 3.804% kept T HB2 TYR 100 - HA SER 45 6.667% * 0.2362% (0.24 1.0 10.00 0.02 0.02) = 0.236% HD3 ARG+ 47 - HA TYR 100 6.667% * 0.0708% (0.72 1.0 1.00 0.02 0.02) = 0.071% HE2 LYS+ 58 - HA TYR 100 6.667% * 0.0670% (0.69 1.0 1.00 0.02 0.02) = 0.067% HB2 ASP- 52 - HA TYR 100 6.667% * 0.0513% (0.52 1.0 1.00 0.02 0.02) = 0.051% HD3 ARG+ 47 - HA PHE 91 6.667% * 0.0296% (0.30 1.0 1.00 0.02 0.02) = 0.030% HE2 LYS+ 58 - HA PHE 91 6.667% * 0.0280% (0.29 1.0 1.00 0.02 0.86) = 0.028% HE3 LYS+ 32 - HA TYR 100 6.667% * 0.0243% (0.25 1.0 1.00 0.02 0.02) = 0.024% HB2 ASP- 52 - HA PHE 91 6.667% * 0.0215% (0.22 1.0 1.00 0.02 0.02) = 0.021% HD3 ARG+ 47 - HA SER 45 6.667% * 0.0175% (0.18 1.0 1.00 0.02 0.02) = 0.018% HE2 LYS+ 58 - HA SER 45 6.667% * 0.0166% (0.17 1.0 1.00 0.02 0.02) = 0.017% HB2 ASP- 52 - HA SER 45 6.667% * 0.0127% (0.13 1.0 1.00 0.02 0.02) = 0.013% HE3 LYS+ 32 - HA PHE 91 6.667% * 0.0102% (0.10 1.0 1.00 0.02 1.14) = 0.010% HE3 LYS+ 32 - HA SER 45 6.667% * 0.0060% (0.06 1.0 1.00 0.02 0.02) = 0.006% Peak 847 (2.88, 2.88, 38.95 ppm): 1 diagonal assignment: * HB3 TYR 100 - HB3 TYR 100 (1.00) kept Peak 848 (3.00, 3.00, 38.95 ppm): 1 diagonal assignment: * HB2 TYR 100 - HB2 TYR 100 (1.00) kept Peak 849 (3.01, 2.88, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 3.09, residual support = 38.7: O T HB2 TYR 100 - HB3 TYR 100 20.000% * 99.7772% (0.98 10.0 10.00 3.10 38.84) = 99.777% kept HD3 ARG+ 47 - HB3 TYR 100 20.000% * 0.0739% (0.73 1.0 1.00 0.02 0.02) = 0.074% HE2 LYS+ 58 - HB3 TYR 100 20.000% * 0.0699% (0.69 1.0 1.00 0.02 0.02) = 0.070% HB2 ASP- 52 - HB3 TYR 100 20.000% * 0.0536% (0.53 1.0 1.00 0.02 0.02) = 0.054% HE3 LYS+ 32 - HB3 TYR 100 20.000% * 0.0254% (0.25 1.0 1.00 0.02 0.02) = 0.025% Peak 850 (2.88, 3.00, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.989, support = 3.1, residual support = 38.8: O T HB3 TYR 100 - HB2 TYR 100 20.000% * 99.8306% (0.99 10.0 10.00 3.10 38.84) = 99.831% kept HB2 ASP- 83 - HB2 TYR 100 20.000% * 0.0652% (0.65 1.0 1.00 0.02 0.02) = 0.065% HE3 LYS+ 33 - HB2 TYR 100 20.000% * 0.0452% (0.45 1.0 1.00 0.02 0.02) = 0.045% HB2 ASP- 54 - HB2 TYR 100 20.000% * 0.0414% (0.41 1.0 1.00 0.02 0.02) = 0.041% HD3 ARG+ 74 - HB2 TYR 100 20.000% * 0.0176% (0.18 1.0 1.00 0.02 0.02) = 0.018% Peak 851 (4.54, 2.88, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.964, support = 3.81, residual support = 35.3: O T HA TYR 100 - HB3 TYR 100 14.286% * 90.7990% (1.00 10.0 10.00 4.06 38.84) = 90.799% kept HA LYS+ 20 - HB3 TYR 100 14.286% * 6.1275% (0.73 1.0 1.00 1.85 1.34) = 6.127% kept HB THR 10 - HB3 TYR 100 14.286% * 1.5208% (0.87 1.0 1.00 0.39 0.02) = 1.521% kept T HA PHE 91 - HB3 TYR 100 14.286% * 0.7287% (0.80 1.0 10.00 0.02 0.11) = 0.729% T HA SER 45 - HB3 TYR 100 14.286% * 0.6955% (0.76 1.0 10.00 0.02 0.02) = 0.695% HA THR 41 - HB3 TYR 100 14.286% * 0.0878% (0.97 1.0 1.00 0.02 0.02) = 0.088% HA PRO 23 - HB3 TYR 100 14.286% * 0.0408% (0.45 1.0 1.00 0.02 0.02) = 0.041% Peak 852 (4.54, 3.00, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 3.8, residual support = 37.5: O T HA TYR 100 - HB2 TYR 100 14.286% * 96.6578% (1.00 10.0 10.00 3.92 38.84) = 96.658% kept HB THR 10 - HB2 TYR 100 14.286% * 1.6189% (0.87 1.0 1.00 0.39 0.02) = 1.619% kept T HA PHE 91 - HB2 TYR 100 14.286% * 0.7757% (0.80 1.0 10.00 0.02 0.11) = 0.776% T HA SER 45 - HB2 TYR 100 14.286% * 0.7403% (0.76 1.0 10.00 0.02 0.02) = 0.740% HA THR 41 - HB2 TYR 100 14.286% * 0.0935% (0.97 1.0 1.00 0.02 0.02) = 0.093% HA LYS+ 20 - HB2 TYR 100 14.286% * 0.0703% (0.73 1.0 1.00 0.02 1.34) = 0.070% HA PRO 23 - HB2 TYR 100 14.286% * 0.0434% (0.45 1.0 1.00 0.02 0.02) = 0.043% Peak 853 (4.42, 4.42, 59.02 ppm): 2 diagonal assignments: * HA TYR 107 - HA TYR 107 (1.00) kept HA SER 113 - HA SER 113 (0.56) kept Peak 854 (3.06, 4.42, 59.02 ppm): 10 chemical-shift based assignments, quality = 0.961, support = 3.82, residual support = 35.4: O T HB2 TYR 107 - HA TYR 107 10.000% * 94.6960% (1.00 10.0 10.00 4.03 37.37) = 94.696% kept T HB2 ASN 12 - HA TYR 107 10.000% * 4.2748% (0.34 1.0 10.00 0.26 0.02) = 4.275% kept T HB2 TYR 107 - HA SER 113 10.000% * 0.5488% (0.58 1.0 10.00 0.02 0.02) = 0.549% T HB2 ASN 12 - HA SER 113 10.000% * 0.1872% (0.20 1.0 10.00 0.02 0.02) = 0.187% HE2 LYS+ 34 - HA TYR 107 10.000% * 0.0821% (0.87 1.0 1.00 0.02 0.02) = 0.082% HD2 ARG+ 47 - HA TYR 107 10.000% * 0.0536% (0.57 1.0 1.00 0.02 0.25) = 0.054% HB2 PHE 91 - HA TYR 107 10.000% * 0.0498% (0.53 1.0 1.00 0.02 0.02) = 0.050% HE2 LYS+ 34 - HA SER 113 10.000% * 0.0476% (0.50 1.0 1.00 0.02 0.02) = 0.048% HD2 ARG+ 47 - HA SER 113 10.000% * 0.0311% (0.33 1.0 1.00 0.02 0.02) = 0.031% HB2 PHE 91 - HA SER 113 10.000% * 0.0289% (0.30 1.0 1.00 0.02 0.02) = 0.029% Peak 855 (2.94, 4.42, 59.02 ppm): 24 chemical-shift based assignments, quality = 0.97, support = 3.81, residual support = 35.5: O T HB3 TYR 107 - HA TYR 107 4.167% * 95.0291% (0.99 10.0 10.00 3.98 37.37) = 95.029% kept HG2 MET 26 - HA TYR 107 4.167% * 3.1400% (0.90 1.0 1.00 0.73 0.02) = 3.140% kept T HB3 TYR 107 - HA SER 113 4.167% * 0.5507% (0.57 1.0 10.00 0.02 0.02) = 0.551% T HB3 PHE 16 - HA SER 113 4.167% * 0.1386% (0.14 1.0 10.00 0.02 0.02) = 0.139% T HB2 ASP- 63 - HA SER 113 4.167% * 0.0973% (0.10 1.0 10.00 0.02 0.02) = 0.097% T HB2 ASP- 30 - HA SER 113 4.167% * 0.0973% (0.10 1.0 10.00 0.02 0.02) = 0.097% T HB2 ASP- 70 - HA SER 113 4.167% * 0.0973% (0.10 1.0 10.00 0.02 0.02) = 0.097% HB2 PHE 51 - HA TYR 107 4.167% * 0.0957% (1.00 1.0 1.00 0.02 0.02) = 0.096% HE3 LYS+ 58 - HA TYR 107 4.167% * 0.0907% (0.95 1.0 1.00 0.02 0.02) = 0.091% HD3 LYS+ 33 - HA TYR 107 4.167% * 0.0907% (0.95 1.0 1.00 0.02 0.02) = 0.091% HE2 LYS+ 33 - HA TYR 107 4.167% * 0.0907% (0.95 1.0 1.00 0.02 0.02) = 0.091% HB2 ASP- 55 - HA TYR 107 4.167% * 0.0768% (0.80 1.0 1.00 0.02 0.02) = 0.077% HB2 PHE 51 - HA SER 113 4.167% * 0.0554% (0.58 1.0 1.00 0.02 0.02) = 0.055% HE3 LYS+ 58 - HA SER 113 4.167% * 0.0526% (0.55 1.0 1.00 0.02 0.02) = 0.053% HD3 LYS+ 33 - HA SER 113 4.167% * 0.0526% (0.55 1.0 1.00 0.02 0.02) = 0.053% HE2 LYS+ 33 - HA SER 113 4.167% * 0.0526% (0.55 1.0 1.00 0.02 0.02) = 0.053% HG2 MET 26 - HA SER 113 4.167% * 0.0498% (0.52 1.0 1.00 0.02 0.02) = 0.050% HB2 ASP- 55 - HA SER 113 4.167% * 0.0445% (0.46 1.0 1.00 0.02 0.02) = 0.044% HB3 PHE 16 - HA TYR 107 4.167% * 0.0239% (0.25 1.0 1.00 0.02 0.02) = 0.024% HB2 ASP- 30 - HA TYR 107 4.167% * 0.0168% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB2 ASP- 70 - HA TYR 107 4.167% * 0.0168% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB2 ASP- 63 - HA TYR 107 4.167% * 0.0168% (0.18 1.0 1.00 0.02 0.02) = 0.017% HB3 PHE 91 - HA TYR 107 4.167% * 0.0148% (0.15 1.0 1.00 0.02 0.02) = 0.015% HB3 PHE 91 - HA SER 113 4.167% * 0.0086% (0.09 1.0 1.00 0.02 0.02) = 0.009% Peak 856 (2.95, 2.95, 38.63 ppm): 1 diagonal assignment: * HB3 TYR 107 - HB3 TYR 107 (0.98) kept Peak 857 (3.06, 3.06, 38.63 ppm): 2 diagonal assignments: * HB2 TYR 107 - HB2 TYR 107 (0.92) kept HB2 ASN 12 - HB2 ASN 12 (0.12) kept Peak 858 (3.06, 2.95, 38.63 ppm): 5 chemical-shift based assignments, quality = 0.885, support = 2.57, residual support = 34.9: O T HB2 TYR 107 - HB3 TYR 107 20.000% * 93.3722% (0.91 10.0 10.00 2.74 37.37) = 93.372% kept T HB2 ASN 12 - HB3 TYR 107 20.000% * 6.3693% (0.56 1.0 10.00 0.22 0.02) = 6.369% kept HE2 LYS+ 34 - HB3 TYR 107 20.000% * 0.1003% (0.98 1.0 1.00 0.02 0.02) = 0.100% HD2 ARG+ 47 - HB3 TYR 107 20.000% * 0.0810% (0.79 1.0 1.00 0.02 0.25) = 0.081% HB2 PHE 91 - HB3 TYR 107 20.000% * 0.0773% (0.75 1.0 1.00 0.02 0.02) = 0.077% Peak 859 (2.95, 3.06, 38.63 ppm): 18 chemical-shift based assignments, quality = 0.94, support = 2.65, residual support = 35.8: O T HB3 TYR 107 - HB2 TYR 107 5.556% * 95.7449% (0.95 10.0 10.00 2.74 37.37) = 95.745% kept HG2 MET 26 - HB2 TYR 107 5.556% * 3.1455% (0.92 1.0 1.00 0.68 0.02) = 3.145% kept T HB3 TYR 107 - HB2 ASN 12 5.556% * 0.2508% (0.25 1.0 10.00 0.02 0.02) = 0.251% T HB3 PHE 91 - HB2 TYR 107 5.556% * 0.2136% (0.21 1.0 10.00 0.02 0.02) = 0.214% HB2 PHE 51 - HB2 TYR 107 5.556% * 0.0951% (0.95 1.0 1.00 0.02 0.02) = 0.095% HB2 ASP- 55 - HB2 TYR 107 5.556% * 0.0861% (0.86 1.0 1.00 0.02 0.02) = 0.086% HE2 LYS+ 33 - HB2 TYR 107 5.556% * 0.0832% (0.83 1.0 1.00 0.02 0.02) = 0.083% HD3 LYS+ 33 - HB2 TYR 107 5.556% * 0.0832% (0.83 1.0 1.00 0.02 0.02) = 0.083% HE3 LYS+ 58 - HB2 TYR 107 5.556% * 0.0832% (0.83 1.0 1.00 0.02 0.02) = 0.083% T HB3 PHE 91 - HB2 ASN 12 5.556% * 0.0560% (0.06 1.0 10.00 0.02 1.03) = 0.056% HB2 PHE 51 - HB2 ASN 12 5.556% * 0.0249% (0.25 1.0 1.00 0.02 0.02) = 0.025% HG2 MET 26 - HB2 ASN 12 5.556% * 0.0243% (0.24 1.0 1.00 0.02 8.13) = 0.024% HB2 ASP- 55 - HB2 ASN 12 5.556% * 0.0225% (0.22 1.0 1.00 0.02 0.02) = 0.023% HD3 LYS+ 33 - HB2 ASN 12 5.556% * 0.0218% (0.22 1.0 1.00 0.02 0.02) = 0.022% HE3 LYS+ 58 - HB2 ASN 12 5.556% * 0.0218% (0.22 1.0 1.00 0.02 2.25) = 0.022% HE2 LYS+ 33 - HB2 ASN 12 5.556% * 0.0218% (0.22 1.0 1.00 0.02 0.02) = 0.022% HB3 PHE 16 - HB2 TYR 107 5.556% * 0.0168% (0.17 1.0 1.00 0.02 0.02) = 0.017% HB3 PHE 16 - HB2 ASN 12 5.556% * 0.0044% (0.04 1.0 1.00 0.02 0.19) = 0.004% Peak 860 (4.42, 3.06, 38.63 ppm): 18 chemical-shift based assignments, quality = 0.912, support = 3.93, residual support = 36.5: O T HA TYR 107 - HB2 TYR 107 5.556% * 97.6233% (0.93 10.0 10.00 4.03 37.37) = 97.623% kept T HA SER 113 - HB2 TYR 107 5.556% * 0.9937% (0.95 1.0 10.00 0.02 0.02) = 0.994% HA SER 103 - HB2 TYR 107 5.556% * 0.4378% (0.95 1.0 1.00 0.09 0.02) = 0.438% T HA SER 113 - HB2 ASN 12 5.556% * 0.2604% (0.25 1.0 10.00 0.02 0.02) = 0.260% T HA TYR 107 - HB2 ASN 12 5.556% * 0.2558% (0.24 1.0 10.00 0.02 0.02) = 0.256% HB THR 42 - HB2 TYR 107 5.556% * 0.0942% (0.90 1.0 1.00 0.02 0.02) = 0.094% HA1 GLY 59 - HB2 TYR 107 5.556% * 0.0684% (0.65 1.0 1.00 0.02 0.02) = 0.068% HA GLN 56 - HB2 TYR 107 5.556% * 0.0644% (0.62 1.0 1.00 0.02 0.02) = 0.064% HA ASP- 30 - HB2 TYR 107 5.556% * 0.0409% (0.39 1.0 1.00 0.02 0.02) = 0.041% HA TYR 77 - HB2 TYR 107 5.556% * 0.0340% (0.33 1.0 1.00 0.02 0.02) = 0.034% HA SER 103 - HB2 ASN 12 5.556% * 0.0259% (0.25 1.0 1.00 0.02 0.02) = 0.026% HB THR 42 - HB2 ASN 12 5.556% * 0.0247% (0.24 1.0 1.00 0.02 0.02) = 0.025% HA1 GLY 59 - HB2 ASN 12 5.556% * 0.0179% (0.17 1.0 1.00 0.02 5.82) = 0.018% HA ASP- 70 - HB2 TYR 107 5.556% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.017% HA GLN 56 - HB2 ASN 12 5.556% * 0.0169% (0.16 1.0 1.00 0.02 0.02) = 0.017% HA ASP- 30 - HB2 ASN 12 5.556% * 0.0107% (0.10 1.0 1.00 0.02 0.02) = 0.011% HA TYR 77 - HB2 ASN 12 5.556% * 0.0089% (0.09 1.0 1.00 0.02 0.18) = 0.009% HA ASP- 70 - HB2 ASN 12 5.556% * 0.0046% (0.04 1.0 1.00 0.02 0.02) = 0.005% Peak 861 (4.42, 2.95, 38.63 ppm): 9 chemical-shift based assignments, quality = 0.948, support = 3.91, residual support = 36.7: O T HA TYR 107 - HB3 TYR 107 11.111% * 98.0830% (0.97 10.0 10.00 3.98 37.37) = 98.083% kept T HA SER 113 - HB3 TYR 107 11.111% * 0.9984% (0.98 1.0 10.00 0.02 0.02) = 0.998% HA SER 103 - HB3 TYR 107 11.111% * 0.4399% (0.98 1.0 1.00 0.09 0.02) = 0.440% T HA ASP- 70 - HB3 TYR 107 11.111% * 0.1752% (0.17 1.0 10.00 0.02 0.02) = 0.175% HB THR 42 - HB3 TYR 107 11.111% * 0.0947% (0.93 1.0 1.00 0.02 0.02) = 0.095% HA1 GLY 59 - HB3 TYR 107 11.111% * 0.0687% (0.68 1.0 1.00 0.02 0.02) = 0.069% HA GLN 56 - HB3 TYR 107 11.111% * 0.0647% (0.64 1.0 1.00 0.02 0.02) = 0.065% HA ASP- 30 - HB3 TYR 107 11.111% * 0.0411% (0.41 1.0 1.00 0.02 0.02) = 0.041% HA TYR 77 - HB3 TYR 107 11.111% * 0.0341% (0.34 1.0 1.00 0.02 0.02) = 0.034% Peak 862 (1.89, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HG3 GLU- 3 - HG3 GLU- 3 Peak unassigned. Peak 863 (2.19, 2.19, 36.37 ppm): 6 diagonal assignments: HG3 GLU- 3 - HG3 GLU- 3 (0.95) kept * HG2 GLU- 3 - HG2 GLU- 3 (0.95) kept QG GLU- 89 - QG GLU- 89 (0.78) kept QG GLU- 101 - QG GLU- 101 (0.74) kept QG GLU- 98 - QG GLU- 98 (0.52) kept HG3 GLU- 19 - HG3 GLU- 19 (0.17) kept Peak 864 (2.19, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 865 (4.22, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 866 (4.22, 2.19, 36.37 ppm): 72 chemical-shift based assignments, quality = 0.708, support = 2.91, residual support = 22.3: O T HA GLU- 3 - HG2 GLU- 3 1.389% * 34.1001% (0.82 10.0 10.00 3.37 27.87) = 34.100% kept O T HA GLU- 3 - HG3 GLU- 3 1.389% * 34.1001% (0.82 10.0 10.00 3.33 27.87) = 34.100% kept O T HA GLU- 101 - QG GLU- 101 1.389% * 19.9936% (0.48 10.0 10.00 2.52 11.52) = 19.994% kept T HA GLU- 101 - QG GLU- 98 1.389% * 1.9575% (0.37 1.0 10.00 0.26 0.02) = 1.957% kept HB THR 2 - HG2 GLU- 3 1.389% * 1.9520% (0.82 1.0 1.00 1.14 13.77) = 1.952% kept HB THR 2 - HG3 GLU- 3 1.389% * 1.9334% (0.82 1.0 1.00 1.13 13.77) = 1.933% kept HA THR 2 - HG2 GLU- 3 1.389% * 1.5339% (0.32 1.0 1.00 2.29 13.77) = 1.534% kept HA THR 2 - HG3 GLU- 3 1.389% * 1.5028% (0.32 1.0 1.00 2.24 13.77) = 1.503% kept T HA GLU- 3 - QG GLU- 101 1.389% * 0.3063% (0.74 1.0 10.00 0.02 0.02) = 0.306% T HA GLU- 3 - QG GLU- 89 1.389% * 0.2823% (0.68 1.0 10.00 0.02 0.02) = 0.282% T HA GLU- 3 - QG GLU- 98 1.389% * 0.2349% (0.57 1.0 10.00 0.02 0.02) = 0.235% T HA GLU- 101 - HG3 GLU- 3 1.389% * 0.2226% (0.54 1.0 10.00 0.02 0.02) = 0.223% T HA GLU- 101 - HG2 GLU- 3 1.389% * 0.2226% (0.54 1.0 10.00 0.02 0.02) = 0.223% T HA GLU- 101 - QG GLU- 89 1.389% * 0.1843% (0.45 1.0 10.00 0.02 0.02) = 0.184% T HA MET 26 - HG3 GLU- 3 1.389% * 0.0980% (0.24 1.0 10.00 0.02 0.02) = 0.098% T HA MET 26 - HG2 GLU- 3 1.389% * 0.0980% (0.24 1.0 10.00 0.02 0.02) = 0.098% T HA MET 26 - QG GLU- 101 1.389% * 0.0881% (0.21 1.0 10.00 0.02 0.02) = 0.088% T HA MET 26 - QG GLU- 89 1.389% * 0.0812% (0.20 1.0 10.00 0.02 0.02) = 0.081% T HA MET 26 - QG GLU- 98 1.389% * 0.0675% (0.16 1.0 10.00 0.02 0.02) = 0.068% T HA GLU- 3 - HG3 GLU- 19 1.389% * 0.0648% (0.16 1.0 10.00 0.02 0.02) = 0.065% T HA GLU- 101 - HG3 GLU- 19 1.389% * 0.0423% (0.10 1.0 10.00 0.02 0.02) = 0.042% HB THR 85 - HG2 GLU- 3 1.389% * 0.0392% (0.95 1.0 1.00 0.02 0.02) = 0.039% HB THR 85 - HG3 GLU- 3 1.389% * 0.0392% (0.95 1.0 1.00 0.02 0.02) = 0.039% HA ALA 116 - HG2 GLU- 3 1.389% * 0.0372% (0.90 1.0 1.00 0.02 0.02) = 0.037% HA ALA 116 - HG3 GLU- 3 1.389% * 0.0372% (0.90 1.0 1.00 0.02 0.02) = 0.037% HB THR 85 - QG GLU- 101 1.389% * 0.0352% (0.85 1.0 1.00 0.02 0.02) = 0.035% HA LYS+ 99 - HG2 GLU- 3 1.389% * 0.0341% (0.82 1.0 1.00 0.02 0.02) = 0.034% HA LYS+ 99 - HG3 GLU- 3 1.389% * 0.0341% (0.82 1.0 1.00 0.02 0.02) = 0.034% HA LYS+ 92 - HG2 GLU- 3 1.389% * 0.0341% (0.82 1.0 1.00 0.02 0.02) = 0.034% HA LYS+ 92 - HG3 GLU- 3 1.389% * 0.0341% (0.82 1.0 1.00 0.02 0.02) = 0.034% HA ALA 116 - QG GLU- 101 1.389% * 0.0334% (0.81 1.0 1.00 0.02 0.02) = 0.033% HB THR 85 - QG GLU- 89 1.389% * 0.0325% (0.78 1.0 1.00 0.02 0.02) = 0.032% HA ALA 116 - QG GLU- 89 1.389% * 0.0308% (0.74 1.0 1.00 0.02 0.02) = 0.031% HA LYS+ 99 - QG GLU- 101 1.389% * 0.0306% (0.74 1.0 1.00 0.02 0.02) = 0.031% HA LYS+ 92 - QG GLU- 101 1.389% * 0.0306% (0.74 1.0 1.00 0.02 0.02) = 0.031% HB THR 2 - QG GLU- 101 1.389% * 0.0306% (0.74 1.0 1.00 0.02 0.02) = 0.031% HA LYS+ 99 - QG GLU- 89 1.389% * 0.0282% (0.68 1.0 1.00 0.02 0.02) = 0.028% HB THR 2 - QG GLU- 89 1.389% * 0.0282% (0.68 1.0 1.00 0.02 0.02) = 0.028% HA LYS+ 92 - QG GLU- 89 1.389% * 0.0282% (0.68 1.0 1.00 0.02 0.02) = 0.028% HB THR 85 - QG GLU- 98 1.389% * 0.0270% (0.65 1.0 1.00 0.02 0.02) = 0.027% HA ALA 116 - QG GLU- 98 1.389% * 0.0256% (0.62 1.0 1.00 0.02 0.02) = 0.026% HA LYS+ 99 - QG GLU- 98 1.389% * 0.0235% (0.57 1.0 1.00 0.02 2.39) = 0.023% HA LYS+ 92 - QG GLU- 98 1.389% * 0.0235% (0.57 1.0 1.00 0.02 0.02) = 0.023% HB THR 2 - QG GLU- 98 1.389% * 0.0235% (0.57 1.0 1.00 0.02 0.02) = 0.023% T HA MET 26 - HG3 GLU- 19 1.389% * 0.0186% (0.05 1.0 10.00 0.02 0.02) = 0.019% HA1 GLY 76 - HG3 GLU- 3 1.389% * 0.0121% (0.29 1.0 1.00 0.02 0.02) = 0.012% HA1 GLY 76 - HG2 GLU- 3 1.389% * 0.0121% (0.29 1.0 1.00 0.02 0.02) = 0.012% HA THR 2 - QG GLU- 101 1.389% * 0.0120% (0.29 1.0 1.00 0.02 0.02) = 0.012% HA THR 2 - QG GLU- 89 1.389% * 0.0111% (0.27 1.0 1.00 0.02 0.02) = 0.011% HA1 GLY 76 - QG GLU- 101 1.389% * 0.0109% (0.26 1.0 1.00 0.02 0.02) = 0.011% HA1 GLY 76 - QG GLU- 89 1.389% * 0.0100% (0.24 1.0 1.00 0.02 0.02) = 0.010% HA GLU- 94 - HG3 GLU- 3 1.389% * 0.0098% (0.24 1.0 1.00 0.02 0.02) = 0.010% HA GLU- 94 - HG2 GLU- 3 1.389% * 0.0098% (0.24 1.0 1.00 0.02 0.02) = 0.010% HA THR 2 - QG GLU- 98 1.389% * 0.0092% (0.22 1.0 1.00 0.02 0.02) = 0.009% HA GLU- 94 - QG GLU- 101 1.389% * 0.0088% (0.21 1.0 1.00 0.02 0.02) = 0.009% HA1 GLY 76 - QG GLU- 98 1.389% * 0.0084% (0.20 1.0 1.00 0.02 0.02) = 0.008% HA GLU- 94 - QG GLU- 89 1.389% * 0.0081% (0.20 1.0 1.00 0.02 0.02) = 0.008% HB THR 85 - HG3 GLU- 19 1.389% * 0.0075% (0.18 1.0 1.00 0.02 0.02) = 0.007% HA ALA 116 - HG3 GLU- 19 1.389% * 0.0071% (0.17 1.0 1.00 0.02 0.02) = 0.007% HA GLU- 94 - QG GLU- 98 1.389% * 0.0068% (0.16 1.0 1.00 0.02 0.02) = 0.007% HB THR 2 - HG3 GLU- 19 1.389% * 0.0065% (0.16 1.0 1.00 0.02 0.02) = 0.006% HA LYS+ 92 - HG3 GLU- 19 1.389% * 0.0065% (0.16 1.0 1.00 0.02 0.02) = 0.006% HA LYS+ 99 - HG3 GLU- 19 1.389% * 0.0065% (0.16 1.0 1.00 0.02 0.02) = 0.006% HA THR 85 - HG2 GLU- 3 1.389% * 0.0053% (0.13 1.0 1.00 0.02 0.02) = 0.005% HA THR 85 - HG3 GLU- 3 1.389% * 0.0053% (0.13 1.0 1.00 0.02 0.02) = 0.005% HA THR 85 - QG GLU- 101 1.389% * 0.0048% (0.12 1.0 1.00 0.02 0.02) = 0.005% HA THR 85 - QG GLU- 89 1.389% * 0.0044% (0.11 1.0 1.00 0.02 0.02) = 0.004% HA THR 85 - QG GLU- 98 1.389% * 0.0037% (0.09 1.0 1.00 0.02 0.02) = 0.004% HA THR 2 - HG3 GLU- 19 1.389% * 0.0025% (0.06 1.0 1.00 0.02 0.02) = 0.003% HA1 GLY 76 - HG3 GLU- 19 1.389% * 0.0023% (0.06 1.0 1.00 0.02 0.02) = 0.002% HA GLU- 94 - HG3 GLU- 19 1.389% * 0.0019% (0.05 1.0 1.00 0.02 0.02) = 0.002% HA THR 85 - HG3 GLU- 19 1.389% * 0.0010% (0.02 1.0 1.00 0.02 0.02) = 0.001% Peak 867 (1.79, 1.79, 30.54 ppm): 1 diagonal assignment: * QB GLU- 3 - QB GLU- 3 (0.98) kept Peak 868 (4.94, 4.94, 56.10 ppm): 1 diagonal assignment: * HA GLU- 19 - HA GLU- 19 (0.73) kept Peak 869 (1.81, 4.94, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.504, support = 0.845, residual support = 0.707: HB2 LEU 35 - HA GLU- 19 12.500% * 31.4806% (0.66 0.82 0.47) = 31.481% kept HG LEU 35 - HA GLU- 19 12.500% * 26.3584% (0.66 0.69 0.47) = 26.358% kept HG2 LYS+ 32 - HA GLU- 19 12.500% * 15.4301% (0.32 0.82 2.14) = 15.430% kept QG2 THR 10 - HA GLU- 19 12.500% * 14.5616% (0.15 1.64 0.65) = 14.562% kept HB3 LYS+ 58 - HA GLU- 19 12.500% * 7.0549% (0.24 0.50 0.02) = 7.055% kept HB3 MET 46 - HA GLU- 19 12.500% * 4.6262% (0.76 0.10 0.12) = 4.626% kept HB2 LEU 50 - HA GLU- 19 12.500% * 0.2836% (0.24 0.02 0.02) = 0.284% QB GLU- 3 - HA GLU- 19 12.500% * 0.2046% (0.18 0.02 0.02) = 0.205% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 870 (1.93, 4.94, 56.10 ppm): 7 chemical-shift based assignments, quality = 0.777, support = 4.8, residual support = 89.3: O T HB3 GLU- 19 - HA GLU- 19 14.286% * 98.0215% (0.79 10.0 10.00 4.90 91.06) = 98.022% kept HB3 GLN 56 - HA GLU- 19 14.286% * 1.2979% (0.60 1.0 1.00 0.35 2.38) = 1.298% kept T QB GLU- 94 - HA GLU- 19 14.286% * 0.5169% (0.41 1.0 10.00 0.02 0.02) = 0.517% HB2 LEU 71 - HA GLU- 19 14.286% * 0.0821% (0.66 1.0 1.00 0.02 0.02) = 0.082% HB2 LYS+ 66 - HA GLU- 19 14.286% * 0.0404% (0.32 1.0 1.00 0.02 0.02) = 0.040% HB3 LYS+ 33 - HA GLU- 19 14.286% * 0.0219% (0.18 1.0 1.00 0.02 0.02) = 0.022% HB2 MET 46 - HA GLU- 19 14.286% * 0.0194% (0.16 1.0 1.00 0.02 0.12) = 0.019% Peak 871 (2.00, 4.94, 56.10 ppm): 12 chemical-shift based assignments, quality = 0.77, support = 4.65, residual support = 85.9: O T HB2 GLU- 19 - HA GLU- 19 8.333% * 94.3088% (0.79 10.0 10.00 4.90 91.06) = 94.309% kept HB ILE 9 - HA GLU- 19 8.333% * 3.9945% (0.71 1.0 1.00 0.94 0.13) = 3.994% kept HG2 PRO 17 - HA GLU- 19 8.333% * 0.6769% (0.48 1.0 1.00 0.24 0.02) = 0.677% T HG3 MET 46 - HA GLU- 19 8.333% * 0.6478% (0.54 1.0 10.00 0.02 0.12) = 0.648% HB3 MET 26 - HA GLU- 19 8.333% * 0.0924% (0.77 1.0 1.00 0.02 0.02) = 0.092% QG MET 102 - HA GLU- 19 8.333% * 0.0910% (0.76 1.0 1.00 0.02 0.02) = 0.091% HB3 LYS+ 34 - HA GLU- 19 8.333% * 0.0721% (0.60 1.0 1.00 0.02 0.02) = 0.072% HG3 GLU- 60 - HA GLU- 19 8.333% * 0.0459% (0.38 1.0 1.00 0.02 0.02) = 0.046% HB2 LYS+ 33 - HA GLU- 19 8.333% * 0.0187% (0.16 1.0 1.00 0.02 0.02) = 0.019% QB LYS+ 99 - HA GLU- 19 8.333% * 0.0187% (0.16 1.0 1.00 0.02 0.02) = 0.019% HB ILE 79 - HA GLU- 19 8.333% * 0.0187% (0.16 1.0 1.00 0.02 0.02) = 0.019% HB VAL 114 - HA GLU- 19 8.333% * 0.0146% (0.12 1.0 1.00 0.02 0.02) = 0.015% Peak 872 (2.27, 4.94, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.63, residual support = 76.4: O T HG2 GLU- 19 - HA GLU- 19 25.000% * 83.7184% (0.79 10.0 10.00 5.16 91.06) = 83.718% kept HB3 TYR 22 - HA GLU- 19 25.000% * 8.5467% (0.68 1.0 1.00 2.35 1.72) = 8.547% kept HB VAL 84 - HA GLU- 19 25.000% * 5.2453% (0.63 1.0 1.00 1.56 0.37) = 5.245% kept HB2 GLN 49 - HA GLU- 19 25.000% * 2.4896% (0.54 1.0 1.00 0.87 0.22) = 2.490% kept Peak 873 (2.18, 4.94, 56.10 ppm): 12 chemical-shift based assignments, quality = 0.752, support = 4.52, residual support = 85.8: O T HG3 GLU- 19 - HA GLU- 19 8.333% * 94.2612% (0.78 10.0 10.00 4.78 91.06) = 94.261% kept HB2 MET 26 - HA GLU- 19 8.333% * 2.1893% (0.74 1.0 1.00 0.49 0.02) = 2.189% kept T QG GLU- 101 - HA GLU- 19 8.333% * 0.9489% (0.79 1.0 10.00 0.02 0.02) = 0.949% T HG2 GLU- 3 - HA GLU- 19 8.333% * 0.8529% (0.71 1.0 10.00 0.02 0.02) = 0.853% T HG3 GLU- 3 - HA GLU- 19 8.333% * 0.8529% (0.71 1.0 10.00 0.02 0.02) = 0.853% T HB ILE 48 - HA GLU- 19 8.333% * 0.4264% (0.35 1.0 10.00 0.02 0.38) = 0.426% HB2 LEU 68 - HA GLU- 19 8.333% * 0.0943% (0.78 1.0 1.00 0.02 0.02) = 0.094% QG GLU- 98 - HA GLU- 19 8.333% * 0.0932% (0.77 1.0 1.00 0.02 0.02) = 0.093% QG GLU- 89 - HA GLU- 19 8.333% * 0.0900% (0.74 1.0 1.00 0.02 0.02) = 0.090% HG LEU 68 - HA GLU- 19 8.333% * 0.0900% (0.74 1.0 1.00 0.02 0.02) = 0.090% HB2 GLU- 36 - HA GLU- 19 8.333% * 0.0653% (0.54 1.0 1.00 0.02 0.02) = 0.065% HG3 GLU- 36 - HA GLU- 19 8.333% * 0.0357% (0.30 1.0 1.00 0.02 0.02) = 0.036% Peak 874 (1.93, 1.93, 30.54 ppm): 2 diagonal assignments: * HB3 GLU- 19 - HB3 GLU- 19 (0.95) kept QB GLU- 94 - QB GLU- 94 (0.06) kept Peak 875 (2.00, 2.00, 30.54 ppm): 2 diagonal assignments: * HB2 GLU- 19 - HB2 GLU- 19 (0.95) kept HG3 MET 46 - HG3 MET 46 (0.34) kept Peak 876 (2.27, 2.27, 36.04 ppm): 1 diagonal assignment: * HG2 GLU- 19 - HG2 GLU- 19 (0.98) kept Peak 877 (2.19, 2.19, 36.04 ppm): 4 diagonal assignments: * HG3 GLU- 19 - HG3 GLU- 19 (0.98) kept HG3 GLU- 3 - HG3 GLU- 3 (0.38) kept HG2 GLU- 3 - HG2 GLU- 3 (0.38) kept QG GLU- 101 - QG GLU- 101 (0.19) kept Peak 878 (3.94, 3.94, 61.28 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (0.73) kept Peak 879 (1.96, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.714, support = 5.23, residual support = 111.2: O T HB3 GLU- 36 - HA GLU- 36 16.667% * 84.4227% (0.72 10.0 10.00 6.11 131.71) = 84.423% kept T HG3 PRO 23 - HA GLU- 36 16.667% * 9.6522% (0.72 1.0 10.00 0.23 0.11) = 9.652% kept HB2 MET 46 - HA GLU- 36 16.667% * 4.4478% (0.69 1.0 1.00 1.09 0.32) = 4.448% kept HB2 LYS+ 33 - HA GLU- 36 16.667% * 1.4184% (0.61 1.0 1.00 0.39 1.71) = 1.418% kept HG2 PRO 17 - HA GLU- 36 16.667% * 0.0323% (0.27 1.0 1.00 0.02 0.02) = 0.032% HB2 LEU 71 - HA GLU- 36 16.667% * 0.0266% (0.23 1.0 1.00 0.02 0.74) = 0.027% Peak 880 (2.76, 3.94, 61.28 ppm): 4 chemical-shift based assignments, quality = 0.72, support = 6.1, residual support = 130.8: O T HG2 GLU- 36 - HA GLU- 36 25.000% * 99.2985% (0.73 10.0 10.00 6.14 131.71) = 99.299% kept HB2 TYR 5 - HA GLU- 36 25.000% * 0.6154% (0.41 1.0 1.00 0.22 0.55) = 0.615% QB ASN 88 - HA GLU- 36 25.000% * 0.0449% (0.33 1.0 1.00 0.02 0.02) = 0.045% HB2 ASP- 6 - HA GLU- 36 25.000% * 0.0412% (0.30 1.0 1.00 0.02 0.02) = 0.041% Peak 881 (2.18, 3.94, 61.28 ppm): 12 chemical-shift based assignments, quality = 0.399, support = 5.62, residual support = 129.2: O T HB2 GLU- 36 - HA GLU- 36 8.333% * 59.9703% (0.47 10.0 10.00 5.96 131.71) = 59.970% kept O T HG3 GLU- 36 - HA GLU- 36 8.333% * 38.1115% (0.30 10.0 10.00 5.37 131.71) = 38.111% kept QG GLU- 101 - HA GLU- 36 8.333% * 0.8772% (0.73 1.0 1.00 0.19 0.02) = 0.877% HG LEU 68 - HA GLU- 36 8.333% * 0.3784% (0.71 1.0 1.00 0.08 0.63) = 0.378% HG3 GLU- 19 - HA GLU- 36 8.333% * 0.0925% (0.73 1.0 1.00 0.02 0.02) = 0.092% HB2 LEU 68 - HA GLU- 36 8.333% * 0.0925% (0.73 1.0 1.00 0.02 0.63) = 0.092% QG GLU- 89 - HA GLU- 36 8.333% * 0.0895% (0.71 1.0 1.00 0.02 1.42) = 0.089% QG GLU- 98 - HA GLU- 36 8.333% * 0.0895% (0.71 1.0 1.00 0.02 0.02) = 0.089% HB2 MET 26 - HA GLU- 36 8.333% * 0.0895% (0.71 1.0 1.00 0.02 0.02) = 0.089% HG2 GLU- 3 - HA GLU- 36 8.333% * 0.0856% (0.68 1.0 1.00 0.02 0.02) = 0.086% HG3 GLU- 3 - HA GLU- 36 8.333% * 0.0856% (0.68 1.0 1.00 0.02 0.02) = 0.086% HB ILE 48 - HA GLU- 36 8.333% * 0.0381% (0.30 1.0 1.00 0.02 0.02) = 0.038% Peak 882 (2.76, 2.76, 37.66 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (0.98) kept Peak 883 (2.20, 2.20, 37.66 ppm): 1 diagonal assignment: * HG3 GLU- 36 - HG3 GLU- 36 (0.98) kept Peak 884 (2.21, 2.76, 37.66 ppm): 13 chemical-shift based assignments, quality = 0.97, support = 5.08, residual support = 130.7: O T HG3 GLU- 36 - HG2 GLU- 36 7.692% * 99.2579% (0.98 10.0 10.00 5.12 131.71) = 99.258% kept HG LEU 68 - HG2 GLU- 36 7.692% * 0.2214% (0.52 1.0 1.00 0.08 0.63) = 0.221% HG2 PRO 23 - HG2 GLU- 36 7.692% * 0.0797% (0.78 1.0 1.00 0.02 0.11) = 0.080% HG2 GLU- 3 - HG2 GLU- 36 7.692% * 0.0603% (0.59 1.0 1.00 0.02 0.02) = 0.060% HG3 GLU- 3 - HG2 GLU- 36 7.692% * 0.0603% (0.59 1.0 1.00 0.02 0.02) = 0.060% HG2 GLN 49 - HG2 GLU- 36 7.692% * 0.0563% (0.55 1.0 1.00 0.02 0.02) = 0.056% QG GLU- 89 - HG2 GLU- 36 7.692% * 0.0523% (0.52 1.0 1.00 0.02 1.42) = 0.052% HB2 MET 26 - HG2 GLU- 36 7.692% * 0.0523% (0.52 1.0 1.00 0.02 0.02) = 0.052% HB2 LEU 68 - HG2 GLU- 36 7.692% * 0.0409% (0.40 1.0 1.00 0.02 0.63) = 0.041% HG3 GLU- 19 - HG2 GLU- 36 7.692% * 0.0409% (0.40 1.0 1.00 0.02 0.02) = 0.041% QG GLU- 101 - HG2 GLU- 36 7.692% * 0.0307% (0.30 1.0 1.00 0.02 0.02) = 0.031% QG GLU- 98 - HG2 GLU- 36 7.692% * 0.0248% (0.24 1.0 1.00 0.02 0.02) = 0.025% QG GLU- 94 - HG2 GLU- 36 7.692% * 0.0221% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 885 (1.96, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 5.69, residual support = 124.1: O T HB3 GLU- 36 - HG2 GLU- 36 16.667% * 94.1660% (0.98 10.0 10.00 6.01 131.71) = 94.166% kept HB2 MET 46 - HG2 GLU- 36 16.667% * 3.3081% (0.88 1.0 1.00 0.78 0.32) = 3.308% kept HB2 LYS+ 33 - HG2 GLU- 36 16.667% * 1.3835% (0.88 1.0 1.00 0.33 1.71) = 1.383% kept HG3 PRO 23 - HG2 GLU- 36 16.667% * 1.0766% (0.98 1.0 1.00 0.23 0.11) = 1.077% kept HG2 PRO 17 - HG2 GLU- 36 16.667% * 0.0423% (0.44 1.0 1.00 0.02 0.02) = 0.042% HB2 LEU 71 - HG2 GLU- 36 16.667% * 0.0235% (0.24 1.0 1.00 0.02 0.74) = 0.024% Peak 886 (1.96, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.95, support = 3.28, residual support = 76.1: O HB3 GLU- 36 - HG3 GLU- 36 16.667% * 57.6900% (0.98 10.0 1.00 5.10 131.71) = 57.690% kept T HB2 MET 46 - HG3 GLU- 36 16.667% * 23.8822% (0.88 1.0 10.00 0.92 0.32) = 23.882% kept T HG3 PRO 23 - HG3 GLU- 36 16.667% * 18.0945% (0.98 1.0 10.00 0.63 0.11) = 18.095% kept HB2 LYS+ 33 - HG3 GLU- 36 16.667% * 0.2930% (0.88 1.0 1.00 0.11 1.71) = 0.293% HG2 PRO 17 - HG3 GLU- 36 16.667% * 0.0259% (0.44 1.0 1.00 0.02 0.02) = 0.026% HB2 LEU 71 - HG3 GLU- 36 16.667% * 0.0144% (0.24 1.0 1.00 0.02 0.74) = 0.014% Peak 887 (2.76, 2.20, 37.66 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.02, residual support = 128.9: O T HG2 GLU- 36 - HG3 GLU- 36 25.000% * 97.8897% (0.98 10.0 10.00 5.12 131.71) = 97.890% kept HB2 TYR 5 - HG3 GLU- 36 25.000% * 1.3738% (0.48 1.0 1.00 0.58 0.55) = 1.374% kept HB2 ASP- 6 - HG3 GLU- 36 25.000% * 0.6850% (0.48 1.0 1.00 0.29 0.02) = 0.685% QB ASN 88 - HG3 GLU- 36 25.000% * 0.0515% (0.52 1.0 1.00 0.02 0.02) = 0.052% Peak 888 (3.94, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.898, support = 4.95, residual support = 120.6: O T HA GLU- 36 - HG3 GLU- 36 16.667% * 91.5620% (0.95 10.0 10.00 5.37 131.71) = 91.562% kept T HD3 PRO 23 - HG3 GLU- 36 16.667% * 8.1939% (0.40 1.0 10.00 0.42 0.11) = 8.194% kept QA GLY 87 - HG3 GLU- 36 16.667% * 0.0897% (0.93 1.0 1.00 0.02 0.02) = 0.090% QA GLY 86 - HG3 GLU- 36 16.667% * 0.0689% (0.71 1.0 1.00 0.02 0.02) = 0.069% HA LEU 28 - HG3 GLU- 36 16.667% * 0.0499% (0.52 1.0 1.00 0.02 0.52) = 0.050% HA2 GLY 76 - HG3 GLU- 36 16.667% * 0.0356% (0.37 1.0 1.00 0.02 0.02) = 0.036% Peak 889 (3.94, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.967, support = 6.08, residual support = 130.3: O T HA GLU- 36 - HG2 GLU- 36 16.667% * 98.9569% (0.98 10.0 10.00 6.14 131.71) = 98.957% kept HA2 GLY 76 - HG2 GLU- 36 16.667% * 0.7898% (0.27 1.0 1.00 0.57 0.02) = 0.790% QA GLY 87 - HG2 GLU- 36 16.667% * 0.0983% (0.97 1.0 1.00 0.02 0.02) = 0.098% HA LEU 28 - HG2 GLU- 36 16.667% * 0.0642% (0.63 1.0 1.00 0.02 0.52) = 0.064% QA GLY 86 - HG2 GLU- 36 16.667% * 0.0602% (0.59 1.0 1.00 0.02 0.02) = 0.060% HD3 PRO 23 - HG2 GLU- 36 16.667% * 0.0306% (0.30 1.0 1.00 0.02 0.11) = 0.031% Peak 890 (2.17, 2.17, 30.22 ppm): 1 diagonal assignment: * HB2 GLU- 36 - HB2 GLU- 36 (0.91) kept Peak 891 (1.97, 1.97, 30.22 ppm): 1 diagonal assignment: * HB3 GLU- 36 - HB3 GLU- 36 (0.91) kept Peak 892 (2.76, 2.17, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.884, support = 5.78, residual support = 130.2: O HG2 GLU- 36 - HB2 GLU- 36 25.000% * 98.8514% (0.89 10.0 5.84 131.71) = 98.851% kept QB ASN 88 - HB2 GLU- 36 25.000% * 1.0496% (0.59 1.0 0.32 0.02) = 1.050% kept HB2 ASP- 6 - HB2 GLU- 36 25.000% * 0.0612% (0.55 1.0 0.02 0.02) = 0.061% HB2 TYR 5 - HB2 GLU- 36 25.000% * 0.0378% (0.34 1.0 0.02 0.55) = 0.038% Peak 893 (2.76, 1.97, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.884, support = 5.98, residual support = 131.1: O T HG2 GLU- 36 - HB3 GLU- 36 25.000% * 99.5727% (0.89 10.0 10.00 6.01 131.71) = 99.573% kept QB ASN 88 - HB3 GLU- 36 25.000% * 0.3276% (0.59 1.0 1.00 0.10 0.02) = 0.328% HB2 ASP- 6 - HB3 GLU- 36 25.000% * 0.0616% (0.55 1.0 1.00 0.02 0.02) = 0.062% HB2 TYR 5 - HB3 GLU- 36 25.000% * 0.0381% (0.34 1.0 1.00 0.02 0.55) = 0.038% Peak 894 (3.94, 1.97, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.88, support = 5.88, residual support = 126.8: O T HA GLU- 36 - HB3 GLU- 36 16.667% * 96.2465% (0.90 10.0 10.00 6.11 131.71) = 96.247% kept T HD3 PRO 23 - HB3 GLU- 36 16.667% * 3.5101% (0.28 1.0 10.00 0.24 0.11) = 3.510% kept QA GLY 87 - HB3 GLU- 36 16.667% * 0.0956% (0.90 1.0 1.00 0.02 0.02) = 0.096% HA LEU 28 - HB3 GLU- 36 16.667% * 0.0624% (0.59 1.0 1.00 0.02 0.52) = 0.062% QA GLY 86 - HB3 GLU- 36 16.667% * 0.0585% (0.55 1.0 1.00 0.02 0.02) = 0.059% HA2 GLY 76 - HB3 GLU- 36 16.667% * 0.0268% (0.25 1.0 1.00 0.02 0.02) = 0.027% Peak 895 (3.94, 2.17, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.901, support = 5.95, residual support = 131.3: O T HA GLU- 36 - HB2 GLU- 36 16.667% * 99.7170% (0.90 10.0 10.00 5.96 131.71) = 99.717% kept QA GLY 87 - HB2 GLU- 36 16.667% * 0.0991% (0.90 1.0 1.00 0.02 0.02) = 0.099% HA LEU 28 - HB2 GLU- 36 16.667% * 0.0647% (0.59 1.0 1.00 0.02 0.52) = 0.065% QA GLY 86 - HB2 GLU- 36 16.667% * 0.0606% (0.55 1.0 1.00 0.02 0.02) = 0.061% HD3 PRO 23 - HB2 GLU- 36 16.667% * 0.0308% (0.28 1.0 1.00 0.02 0.11) = 0.031% HA2 GLY 76 - HB2 GLU- 36 16.667% * 0.0278% (0.25 1.0 1.00 0.02 0.02) = 0.028% Peak 896 (1.97, 2.17, 30.22 ppm): 7 chemical-shift based assignments, quality = 0.889, support = 5.51, residual support = 124.9: O T HB3 GLU- 36 - HB2 GLU- 36 14.286% * 94.8279% (0.90 10.0 10.00 5.78 131.71) = 94.828% kept HB2 MET 46 - HB2 GLU- 36 14.286% * 2.9135% (0.76 1.0 1.00 0.73 0.32) = 2.913% kept HG3 PRO 23 - HB2 GLU- 36 14.286% * 1.0842% (0.90 1.0 1.00 0.23 0.11) = 1.084% kept HB2 LYS+ 33 - HB2 GLU- 36 14.286% * 0.9590% (0.86 1.0 1.00 0.21 1.71) = 0.959% T HB3 MET 26 - HB2 GLU- 36 14.286% * 0.1466% (0.14 1.0 10.00 0.02 0.02) = 0.147% HG2 PRO 17 - HB2 GLU- 36 14.286% * 0.0500% (0.48 1.0 1.00 0.02 0.02) = 0.050% HB2 LEU 71 - HB2 GLU- 36 14.286% * 0.0188% (0.18 1.0 1.00 0.02 0.74) = 0.019% Peak 897 (2.17, 1.97, 30.22 ppm): 11 chemical-shift based assignments, quality = 0.864, support = 5.49, residual support = 124.9: O T HB2 GLU- 36 - HB3 GLU- 36 9.091% * 94.7695% (0.89 10.0 10.00 5.78 131.71) = 94.770% kept T HG LEU 68 - HB3 GLU- 36 9.091% * 2.4803% (0.55 1.0 10.00 0.08 0.63) = 2.480% kept QG GLU- 89 - HB3 GLU- 36 9.091% * 1.6734% (0.55 1.0 1.00 0.57 1.42) = 1.673% kept T HB2 MET 26 - HB3 GLU- 36 9.091% * 0.5864% (0.55 1.0 10.00 0.02 0.02) = 0.586% QG GLU- 98 - HB3 GLU- 36 9.091% * 0.0867% (0.81 1.0 1.00 0.02 0.02) = 0.087% QG GLU- 101 - HB3 GLU- 36 9.091% * 0.0808% (0.76 1.0 1.00 0.02 0.02) = 0.081% HB ILE 48 - HB3 GLU- 36 9.091% * 0.0808% (0.76 1.0 1.00 0.02 0.02) = 0.081% HG3 GLU- 19 - HB3 GLU- 36 9.091% * 0.0702% (0.66 1.0 1.00 0.02 0.02) = 0.070% HB2 LEU 68 - HB3 GLU- 36 9.091% * 0.0702% (0.66 1.0 1.00 0.02 0.63) = 0.070% HG2 GLU- 3 - HB3 GLU- 36 9.091% * 0.0509% (0.48 1.0 1.00 0.02 0.02) = 0.051% HG3 GLU- 3 - HB3 GLU- 36 9.091% * 0.0509% (0.48 1.0 1.00 0.02 0.02) = 0.051% Peak 898 (4.89, 4.89, 55.13 ppm): 1 diagonal assignment: * HA GLU- 60 - HA GLU- 60 (0.94) kept Peak 899 (2.34, 4.89, 55.13 ppm): 1 chemical-shift based assignment, quality = 0.874, support = 4.0, residual support = 66.0: O T HG2 GLU- 60 - HA GLU- 60 100.000% *100.0000% (0.87 10.0 10.00 4.00 65.98) = 100.000% kept Peak 900 (2.01, 4.89, 55.13 ppm): 14 chemical-shift based assignments, quality = 0.917, support = 3.69, residual support = 64.5: O T HG3 GLU- 60 - HA GLU- 60 7.143% * 97.7202% (0.94 10.0 10.00 3.77 65.98) = 97.720% kept HB ILE 79 - HA GLU- 60 7.143% * 0.8645% (0.72 1.0 1.00 0.23 0.02) = 0.865% QB MET 18 - HA GLU- 60 7.143% * 0.7252% (0.57 1.0 1.00 0.24 0.02) = 0.725% HG3 MET 46 - HA GLU- 60 7.143% * 0.0966% (0.93 1.0 1.00 0.02 0.02) = 0.097% HB3 LYS+ 34 - HA GLU- 60 7.143% * 0.0933% (0.90 1.0 1.00 0.02 0.02) = 0.093% HB ILE 9 - HA GLU- 60 7.143% * 0.0824% (0.79 1.0 1.00 0.02 0.52) = 0.082% QB LYS+ 99 - HA GLU- 60 7.143% * 0.0753% (0.72 1.0 1.00 0.02 0.02) = 0.075% QG MET 102 - HA GLU- 60 7.143% * 0.0716% (0.69 1.0 1.00 0.02 0.02) = 0.072% HB VAL 114 - HA GLU- 60 7.143% * 0.0677% (0.65 1.0 1.00 0.02 0.02) = 0.068% HB2 GLU- 19 - HA GLU- 60 7.143% * 0.0558% (0.54 1.0 1.00 0.02 0.02) = 0.056% HB3 MET 26 - HA GLU- 60 7.143% * 0.0442% (0.42 1.0 1.00 0.02 0.02) = 0.044% HB VAL 97 - HA GLU- 60 7.143% * 0.0442% (0.42 1.0 1.00 0.02 0.02) = 0.044% QG MET 96 - HA GLU- 60 7.143% * 0.0370% (0.36 1.0 1.00 0.02 0.02) = 0.037% HG3 GLN 49 - HA GLU- 60 7.143% * 0.0220% (0.21 1.0 1.00 0.02 0.98) = 0.022% Peak 901 (1.87, 4.89, 55.13 ppm): 10 chemical-shift based assignments, quality = 0.93, support = 3.89, residual support = 63.5: O T QB GLU- 60 - HA GLU- 60 10.000% * 96.2313% (0.95 10.0 10.00 4.03 65.98) = 96.231% kept HB2 LYS+ 58 - HA GLU- 60 10.000% * 2.2798% (0.85 1.0 1.00 0.53 2.03) = 2.280% kept QB LYS+ 32 - HA GLU- 60 10.000% * 0.6514% (0.50 1.0 1.00 0.26 0.02) = 0.651% T QB GLU- 101 - HA GLU- 60 10.000% * 0.4314% (0.42 1.0 10.00 0.02 0.02) = 0.431% HB2 LYS+ 69 - HA GLU- 60 10.000% * 0.0960% (0.94 1.0 1.00 0.02 0.02) = 0.096% QB GLU- 98 - HA GLU- 60 10.000% * 0.0804% (0.79 1.0 1.00 0.02 0.02) = 0.080% HB VAL 39 - HA GLU- 60 10.000% * 0.0661% (0.65 1.0 1.00 0.02 0.02) = 0.066% QB GLU- 89 - HA GLU- 60 10.000% * 0.0584% (0.57 1.0 1.00 0.02 0.02) = 0.058% HG3 PRO 17 - HA GLU- 60 10.000% * 0.0545% (0.54 1.0 1.00 0.02 0.02) = 0.054% HB VAL 82 - HA GLU- 60 10.000% * 0.0506% (0.50 1.0 1.00 0.02 0.02) = 0.051% Peak 902 (2.34, 2.34, 37.01 ppm): 1 diagonal assignment: * HG2 GLU- 60 - HG2 GLU- 60 (0.57) kept Peak 903 (2.02, 2.02, 37.01 ppm): 1 diagonal assignment: * HG3 GLU- 60 - HG3 GLU- 60 (0.46) kept Peak 904 (2.34, 2.02, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.513, support = 3.96, residual support = 66.0: O T HG2 GLU- 60 - HG3 GLU- 60 100.000% *100.0000% (0.51 10.0 10.00 3.96 65.98) = 100.000% kept Peak 905 (2.02, 2.34, 37.01 ppm): 14 chemical-shift based assignments, quality = 0.549, support = 3.74, residual support = 61.4: O T HG3 GLU- 60 - HG2 GLU- 60 7.143% * 93.0294% (0.57 10.0 10.00 3.96 65.98) = 93.029% kept HB ILE 9 - HG2 GLU- 60 7.143% * 3.3431% (0.39 1.0 1.00 1.04 0.52) = 3.343% kept HG3 GLN 49 - HG2 GLU- 60 7.143% * 1.9145% (0.20 1.0 1.00 1.20 0.98) = 1.915% kept QB MET 18 - HG2 GLU- 60 7.143% * 1.0767% (0.44 1.0 1.00 0.30 0.02) = 1.077% kept HG3 MET 46 - HG2 GLU- 60 7.143% * 0.0842% (0.51 1.0 1.00 0.02 0.02) = 0.084% QB LYS+ 99 - HG2 GLU- 60 7.143% * 0.0842% (0.51 1.0 1.00 0.02 0.02) = 0.084% HB ILE 79 - HG2 GLU- 60 7.143% * 0.0842% (0.51 1.0 1.00 0.02 0.02) = 0.084% HB3 LYS+ 34 - HG2 GLU- 60 7.143% * 0.0784% (0.48 1.0 1.00 0.02 0.02) = 0.078% HB VAL 114 - HG2 GLU- 60 7.143% * 0.0784% (0.48 1.0 1.00 0.02 0.02) = 0.078% HB VAL 97 - HG2 GLU- 60 7.143% * 0.0569% (0.35 1.0 1.00 0.02 0.02) = 0.057% QG MET 102 - HG2 GLU- 60 7.143% * 0.0531% (0.32 1.0 1.00 0.02 0.02) = 0.053% QG MET 96 - HG2 GLU- 60 7.143% * 0.0494% (0.30 1.0 1.00 0.02 0.02) = 0.049% HB2 GLU- 19 - HG2 GLU- 60 7.143% * 0.0386% (0.24 1.0 1.00 0.02 0.02) = 0.039% HB3 MET 26 - HG2 GLU- 60 7.143% * 0.0290% (0.18 1.0 1.00 0.02 0.02) = 0.029% Peak 906 (1.86, 2.34, 37.01 ppm): 11 chemical-shift based assignments, quality = 0.546, support = 3.97, residual support = 61.0: O T QB GLU- 60 - HG2 GLU- 60 9.091% * 92.2592% (0.55 10.0 10.00 4.20 65.98) = 92.259% kept HB2 LYS+ 58 - HG2 GLU- 60 9.091% * 6.5182% (0.56 1.0 1.00 1.39 2.03) = 6.518% kept HB VAL 82 - HG2 GLU- 60 9.091% * 0.5264% (0.39 1.0 1.00 0.16 0.02) = 0.526% T QB GLU- 101 - HG2 GLU- 60 9.091% * 0.2951% (0.18 1.0 10.00 0.02 0.02) = 0.295% HB2 LYS+ 69 - HG2 GLU- 60 9.091% * 0.0904% (0.54 1.0 1.00 0.02 0.02) = 0.090% HG3 PRO 17 - HG2 GLU- 60 9.091% * 0.0694% (0.42 1.0 1.00 0.02 0.02) = 0.069% QB GLU- 98 - HG2 GLU- 60 9.091% * 0.0657% (0.39 1.0 1.00 0.02 0.02) = 0.066% QB LYS+ 32 - HG2 GLU- 60 9.091% * 0.0657% (0.39 1.0 1.00 0.02 0.02) = 0.066% HB VAL 39 - HG2 GLU- 60 9.091% * 0.0503% (0.30 1.0 1.00 0.02 0.02) = 0.050% QB GLU- 89 - HG2 GLU- 60 9.091% * 0.0429% (0.26 1.0 1.00 0.02 0.02) = 0.043% HB2 LEU 50 - HG2 GLU- 60 9.091% * 0.0167% (0.10 1.0 1.00 0.02 3.25) = 0.017% Peak 907 (1.87, 2.02, 37.01 ppm): 10 chemical-shift based assignments, quality = 0.505, support = 3.65, residual support = 61.2: O QB GLU- 60 - HG3 GLU- 60 10.000% * 92.5891% (0.51 10.0 3.86 65.98) = 92.589% kept HB2 LYS+ 58 - HG3 GLU- 60 10.000% * 5.2947% (0.46 1.0 1.28 2.03) = 5.295% kept HB VAL 82 - HG3 GLU- 60 10.000% * 1.6841% (0.27 1.0 0.69 0.02) = 1.684% kept HB2 LYS+ 69 - HG3 GLU- 60 10.000% * 0.0924% (0.51 1.0 0.02 0.02) = 0.092% QB GLU- 98 - HG3 GLU- 60 10.000% * 0.0773% (0.43 1.0 0.02 0.02) = 0.077% HB VAL 39 - HG3 GLU- 60 10.000% * 0.0636% (0.35 1.0 0.02 0.02) = 0.064% QB GLU- 89 - HG3 GLU- 60 10.000% * 0.0562% (0.31 1.0 0.02 0.02) = 0.056% HG3 PRO 17 - HG3 GLU- 60 10.000% * 0.0524% (0.29 1.0 0.02 0.02) = 0.052% QB LYS+ 32 - HG3 GLU- 60 10.000% * 0.0487% (0.27 1.0 0.02 0.02) = 0.049% QB GLU- 101 - HG3 GLU- 60 10.000% * 0.0415% (0.23 1.0 0.02 0.02) = 0.042% Peak 908 (4.90, 2.02, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.504, support = 3.77, residual support = 66.0: O T HA GLU- 60 - HG3 GLU- 60 100.000% *100.0000% (0.50 10.0 10.00 3.77 65.98) = 100.000% kept Peak 909 (4.90, 2.34, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 4.0, residual support = 66.0: O T HA GLU- 60 - HG2 GLU- 60 100.000% *100.0000% (0.56 10.0 10.00 4.00 65.98) = 100.000% kept Peak 910 (1.87, 1.87, 30.87 ppm): 2 diagonal assignments: * QB GLU- 60 - QB GLU- 60 (0.96) kept QB GLU- 101 - QB GLU- 101 (0.10) kept Peak 911 (2.34, 1.87, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 4.19, residual support = 65.8: O T HG2 GLU- 60 - QB GLU- 60 50.000% * 99.7175% (0.92 10.0 10.00 4.20 65.98) = 99.717% kept T HG2 GLU- 60 - QB GLU- 101 50.000% * 0.2825% (0.26 1.0 10.00 0.02 0.02) = 0.283% Peak 912 (4.84, 4.84, 59.99 ppm): 1 diagonal assignment: * HA THR 10 - HA THR 10 (0.77) kept Peak 913 (1.01, 4.84, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.694, support = 0.0744, residual support = 0.255: T QG1 VAL 43 - HA THR 10 20.000% * 48.4868% (0.68 10.00 0.02 0.16) = 48.487% kept QG2 THR 62 - HA THR 10 20.000% * 39.5296% (0.70 1.00 0.16 0.39) = 39.530% kept QG2 THR 106 - HA THR 10 20.000% * 5.5897% (0.79 1.00 0.02 0.02) = 5.590% kept QG1 VAL 38 - HA THR 10 20.000% * 5.2876% (0.74 1.00 0.02 0.35) = 5.288% kept QG2 THR 41 - HA THR 10 20.000% * 1.1062% (0.16 1.00 0.02 0.02) = 1.106% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 914 (4.55, 4.84, 59.99 ppm): 7 chemical-shift based assignments, quality = 0.768, support = 1.94, residual support = 22.4: O HB THR 10 - HA THR 10 14.286% * 97.5121% (0.78 10.0 1.97 22.93) = 97.512% kept HA SER 45 - HA THR 10 14.286% * 2.1834% (0.41 1.0 0.83 0.02) = 2.183% kept HA TYR 100 - HA THR 10 14.286% * 0.0944% (0.74 1.0 0.02 0.02) = 0.094% HA THR 41 - HA THR 10 14.286% * 0.0799% (0.63 1.0 0.02 0.02) = 0.080% HA PHE 91 - HA THR 10 14.286% * 0.0565% (0.44 1.0 0.02 0.02) = 0.057% HA LYS+ 20 - HA THR 10 14.286% * 0.0486% (0.38 1.0 0.02 3.58) = 0.049% HA PRO 23 - HA THR 10 14.286% * 0.0249% (0.20 1.0 0.02 0.02) = 0.025% Peak 915 (4.55, 4.55, 29.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 10 - HB THR 10 Peak unassigned. Peak 916 (1.01, 4.55, 29.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 917 (4.50, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 11 - HB THR 11 Peak unassigned. Peak 918 (5.12, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 919 (1.10, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 920 (5.12, 5.12, 59.66 ppm): 1 diagonal assignment: * HA THR 11 - HA THR 11 (0.92) kept Peak 921 (4.50, 5.12, 59.66 ppm): 8 chemical-shift based assignments, quality = 0.574, support = 2.92, residual support = 12.7: O HB THR 11 - HA THR 11 12.500% * 76.2972% (0.52 10.0 3.20 15.60) = 76.297% kept HA THR 14 - HA THR 11 12.500% * 11.6778% (0.89 1.0 1.80 4.28) = 11.678% kept HA ALA 13 - HA THR 11 12.500% * 11.0056% (0.64 1.0 2.38 3.12) = 11.006% kept HA ASP- 90 - HA THR 11 12.500% * 0.6399% (0.92 1.0 0.10 0.02) = 0.640% HA THR 62 - HA THR 11 12.500% * 0.1275% (0.87 1.0 0.02 0.02) = 0.127% HA MET 96 - HA THR 11 12.500% * 0.1126% (0.77 1.0 0.02 0.02) = 0.113% HA ASP- 93 - HA THR 11 12.500% * 0.0979% (0.67 1.0 0.02 0.02) = 0.098% HA ASP- 44 - HA THR 11 12.500% * 0.0416% (0.29 1.0 0.02 0.02) = 0.042% Peak 922 (1.10, 5.12, 59.66 ppm): 9 chemical-shift based assignments, quality = 0.886, support = 2.97, residual support = 15.4: O QG2 THR 11 - HA THR 11 11.111% * 91.9602% (0.92 10.0 3.05 15.60) = 91.960% kept QG2 THR 10 - HA THR 11 11.111% * 4.4309% (0.26 1.0 3.38 24.24) = 4.431% kept HG3 LYS+ 20 - HA THR 11 11.111% * 2.0337% (0.87 1.0 0.46 0.02) = 2.034% kept HG3 LYS+ 32 - HA THR 11 11.111% * 1.4680% (0.89 1.0 0.33 0.02) = 1.468% kept HB3 LYS+ 20 - HA THR 11 11.111% * 0.0348% (0.35 1.0 0.02 0.02) = 0.035% QG2 THR 2 - HA THR 11 11.111% * 0.0231% (0.23 1.0 0.02 0.02) = 0.023% QG2 THR 14 - HA THR 11 11.111% * 0.0207% (0.21 1.0 0.02 4.28) = 0.021% HG3 ARG+ 78 - HA THR 11 11.111% * 0.0143% (0.14 1.0 0.02 0.19) = 0.014% HB3 LEU 68 - HA THR 11 11.111% * 0.0143% (0.14 1.0 0.02 0.44) = 0.014% Peak 923 (1.10, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 11 - QG2 THR 11 Peak unassigned. Peak 924 (5.12, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 925 (1.02, 1.02, 22.78 ppm): 2 diagonal assignments: QG1 VAL 43 - QG1 VAL 43 (0.08) kept * QG2 THR 10 - QG2 THR 10 (0.00) kept Peak 926 (4.50, 4.50, 60.31 ppm): 1 diagonal assignment: * HA THR 14 - HA THR 14 (0.83) kept Peak 927 (4.16, 4.50, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.792, support = 2.2, residual support = 13.0: O HB THR 14 - HA THR 14 11.111% * 99.4172% (0.80 10.0 2.21 13.11) = 99.417% kept HA VAL 84 - HA THR 14 11.111% * 0.1051% (0.84 1.0 0.02 0.02) = 0.105% HA GLU- 98 - HA THR 14 11.111% * 0.1042% (0.84 1.0 0.02 0.02) = 0.104% HA LYS+ 118 - HA THR 14 11.111% * 0.1014% (0.81 1.0 0.02 0.02) = 0.101% HA GLU- 89 - HA THR 14 11.111% * 0.0943% (0.76 1.0 0.02 0.02) = 0.094% HA LEU 37 - HA THR 14 11.111% * 0.0943% (0.76 1.0 0.02 0.14) = 0.094% HA ARG+ 115 - HA THR 14 11.111% * 0.0394% (0.32 1.0 0.02 0.02) = 0.039% HA1 GLY 72 - HA THR 14 11.111% * 0.0234% (0.19 1.0 0.02 0.02) = 0.023% HA THR 85 - HA THR 14 11.111% * 0.0208% (0.17 1.0 0.02 0.02) = 0.021% Peak 928 (1.12, 4.50, 60.31 ppm): 9 chemical-shift based assignments, quality = 0.778, support = 2.02, residual support = 10.8: O QG2 THR 14 - HA THR 14 11.111% * 82.5761% (0.80 10.0 1.00 2.39 13.11) = 82.576% kept T HB3 LYS+ 20 - HA THR 14 11.111% * 10.7270% (0.84 1.0 10.00 0.25 0.02) = 10.727% kept T HG3 LYS+ 20 - HA THR 14 11.111% * 6.0731% (0.48 1.0 10.00 0.25 0.02) = 6.073% kept HB3 LEU 68 - HA THR 14 11.111% * 0.3741% (0.73 1.0 1.00 0.10 0.02) = 0.374% QG2 THR 2 - HA THR 14 11.111% * 0.0842% (0.81 1.0 1.00 0.02 0.02) = 0.084% HG3 ARG+ 78 - HA THR 14 11.111% * 0.0757% (0.73 1.0 1.00 0.02 0.02) = 0.076% QG2 THR 11 - HA THR 14 11.111% * 0.0391% (0.38 1.0 1.00 0.02 4.28) = 0.039% QG2 THR 10 - HA THR 14 11.111% * 0.0288% (0.28 1.0 1.00 0.02 0.02) = 0.029% HG3 LYS+ 32 - HA THR 14 11.111% * 0.0218% (0.21 1.0 1.00 0.02 0.02) = 0.022% Peak 929 (4.17, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 14 - HB THR 14 Peak unassigned. Peak 930 (1.12, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 931 (4.50, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 932 (1.12, 1.12, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 14 - QG2 THR 14 Peak unassigned. Peak 933 (4.50, 1.12, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 934 (4.62, 4.62, 60.63 ppm): 1 diagonal assignment: * HA THR 42 - HA THR 42 (0.82) kept Peak 935 (4.41, 4.62, 60.63 ppm): 9 chemical-shift based assignments, quality = 0.814, support = 1.92, residual support = 6.4: O HB THR 42 - HA THR 42 11.111% * 99.4686% (0.82 10.0 1.93 6.44) = 99.469% kept HA SER 113 - HA THR 42 11.111% * 0.0976% (0.78 1.0 0.02 0.02) = 0.098% HA1 GLY 59 - HA THR 42 11.111% * 0.0925% (0.74 1.0 0.02 0.02) = 0.093% HA SER 103 - HA THR 42 11.111% * 0.0895% (0.71 1.0 0.02 0.02) = 0.089% HA GLN 56 - HA THR 42 11.111% * 0.0895% (0.71 1.0 0.02 0.02) = 0.089% HA TYR 107 - HA THR 42 11.111% * 0.0862% (0.68 1.0 0.02 0.02) = 0.086% HA ASP- 70 - HA THR 42 11.111% * 0.0352% (0.28 1.0 0.02 0.02) = 0.035% HA ASP- 30 - HA THR 42 11.111% * 0.0230% (0.18 1.0 0.02 0.02) = 0.023% HA TYR 77 - HA THR 42 11.111% * 0.0181% (0.14 1.0 0.02 0.02) = 0.018% Peak 936 (1.19, 4.62, 60.63 ppm): 7 chemical-shift based assignments, quality = 0.787, support = 2.7, residual support = 6.11: O QG2 THR 42 - HA THR 42 14.286% * 94.8603% (0.79 10.0 2.82 6.44) = 94.860% kept HG13 ILE 48 - HA THR 42 14.286% * 2.3373% (0.82 1.0 0.48 0.02) = 2.337% kept QG LYS+ 118 - HA THR 42 14.286% * 1.6658% (0.78 1.0 0.36 0.02) = 1.666% kept QG2 THR 10 - HA THR 42 14.286% * 1.0407% (0.41 1.0 0.43 0.02) = 1.041% kept HB3 LEU 57 - HA THR 42 14.286% * 0.0441% (0.37 1.0 0.02 0.02) = 0.044% QG2 THR 111 - HA THR 42 14.286% * 0.0273% (0.23 1.0 0.02 0.02) = 0.027% HG2 ARG+ 74 - HA THR 42 14.286% * 0.0245% (0.20 1.0 0.02 0.02) = 0.025% Peak 937 (4.42, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 42 - HB THR 42 Peak unassigned. Peak 938 (4.62, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 939 (1.18, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 940 (1.18, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 42 - QG2 THR 42 Peak unassigned. Peak 941 (4.62, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 942 (4.49, 4.49, 61.93 ppm): 1 diagonal assignment: * HA THR 62 - HA THR 62 (0.98) kept Peak 943 (1.02, 4.49, 61.93 ppm): 5 chemical-shift based assignments, quality = 0.963, support = 2.89, residual support = 22.7: O QG2 THR 62 - HA THR 62 20.000% * 99.7927% (0.97 10.0 2.90 22.77) = 99.793% kept QG2 THR 106 - HA THR 62 20.000% * 0.0815% (0.79 1.0 0.02 0.02) = 0.082% QG1 VAL 38 - HA THR 62 20.000% * 0.0618% (0.60 1.0 0.02 0.61) = 0.062% QG1 VAL 43 - HA THR 62 20.000% * 0.0496% (0.48 1.0 0.02 0.02) = 0.050% QG2 THR 10 - HA THR 62 20.000% * 0.0144% (0.14 1.0 0.02 0.39) = 0.014% Peak 944 (4.27, 4.49, 61.93 ppm): 8 chemical-shift based assignments, quality = 0.908, support = 3.0, residual support = 22.4: O HB THR 62 - HA THR 62 12.500% * 98.2160% (0.91 10.0 3.05 22.77) = 98.216% kept HA LEU 35 - HA THR 62 12.500% * 1.5159% (0.98 1.0 0.29 0.02) = 1.516% kept HA LEU 71 - HA THR 62 12.500% * 0.0731% (0.68 1.0 0.02 4.63) = 0.073% HA THR 111 - HA THR 62 12.500% * 0.0645% (0.60 1.0 0.02 0.02) = 0.065% HA LYS+ 109 - HA THR 62 12.500% * 0.0437% (0.40 1.0 0.02 0.02) = 0.044% HA GLU- 94 - HA THR 62 12.500% * 0.0328% (0.30 1.0 0.02 0.02) = 0.033% HA MET 26 - HA THR 62 12.500% * 0.0328% (0.30 1.0 0.02 0.02) = 0.033% HB2 SER 27 - HA THR 62 12.500% * 0.0211% (0.19 1.0 0.02 0.02) = 0.021% Peak 945 (4.27, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 62 - HB THR 62 Peak unassigned. Peak 946 (1.02, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 947 (4.49, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 948 (1.02, 1.02, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 62 - QG2 THR 62 Peak unassigned. Peak 949 (4.27, 1.02, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 950 (4.49, 1.02, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 952 (4.20, 4.20, 63.87 ppm): 2 diagonal assignments: HA THR 85 - HA THR 85 (0.89) kept HB THR 85 - HB THR 85 (0.05) kept Peak 953 (1.23, 4.20, 63.87 ppm): 6 chemical-shift based assignments, quality = 0.802, support = 1.85, residual support = 7.18: O QG2 THR 85 - HA THR 85 16.667% * 79.8615% (0.94 10.0 1.89 7.34) = 79.861% kept O QG2 THR 85 - HB THR 85 16.667% * 17.9425% (0.22 10.0 1.81 7.34) = 17.942% kept QG2 THR 10 - HA THR 85 16.667% * 2.1410% (0.57 1.0 0.83 0.15) = 2.141% kept HB3 LEU 61 - HA THR 85 16.667% * 0.0347% (0.39 1.0 0.02 0.02) = 0.035% QG2 THR 10 - HB THR 85 16.667% * 0.0121% (0.13 1.0 0.02 0.15) = 0.012% HB3 LEU 61 - HB THR 85 16.667% * 0.0082% (0.09 1.0 0.02 0.02) = 0.008% Peak 954 (4.22, 4.22, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 85 - HB THR 85 Peak unassigned. Peak 955 (1.23, 4.22, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 956 (1.22, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 85 - QG2 THR 85 Peak unassigned. Peak 957 (4.42, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 958 (4.21, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 2 - HB THR 2 Peak unassigned. Peak 959 (1.14, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 960 (4.21, 4.21, 62.25 ppm): 1 diagonal assignment: * HA THR 2 - HA THR 2 (0.51) kept Peak 961 (1.13, 4.21, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.615, support = 1.63, residual support = 8.38: O QG2 THR 2 - HA THR 2 11.111% * 95.4178% (0.62 10.0 1.69 8.77) = 95.418% kept HG3 ARG+ 78 - HA THR 2 11.111% * 2.5347% (0.66 1.0 0.42 0.34) = 2.535% kept HB3 LYS+ 20 - HA THR 2 11.111% * 1.7026% (0.54 1.0 0.35 0.02) = 1.703% kept HB3 LEU 68 - HA THR 2 11.111% * 0.1211% (0.66 1.0 0.02 0.02) = 0.121% QG2 THR 14 - HA THR 2 11.111% * 0.1156% (0.63 1.0 0.02 0.02) = 0.116% QG2 THR 10 - HA THR 2 11.111% * 0.0432% (0.24 1.0 0.02 0.14) = 0.043% HG3 LYS+ 20 - HA THR 2 11.111% * 0.0272% (0.15 1.0 0.02 0.02) = 0.027% QG2 THR 11 - HA THR 2 11.111% * 0.0189% (0.10 1.0 0.02 0.02) = 0.019% HG2 ARG+ 74 - HA THR 2 11.111% * 0.0189% (0.10 1.0 0.02 0.02) = 0.019% Peak 962 (4.10, 4.10, 63.22 ppm): 1 diagonal assignment: * HA THR 106 - HA THR 106 (0.96) kept Peak 963 (1.01, 4.10, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.947, support = 0.989, residual support = 5.62: O QG2 THR 106 - HA THR 106 20.000% * 98.9059% (0.96 10.0 1.00 5.68) = 98.906% kept QG1 VAL 43 - HA THR 106 20.000% * 0.6934% (0.80 1.0 0.08 0.02) = 0.693% QG1 VAL 38 - HA THR 106 20.000% * 0.1830% (0.89 1.0 0.02 0.02) = 0.183% QG2 THR 62 - HA THR 106 20.000% * 0.1830% (0.89 1.0 0.02 0.02) = 0.183% QG2 THR 41 - HA THR 106 20.000% * 0.0347% (0.17 1.0 0.02 0.02) = 0.035% Peak 964 (4.06, 4.06, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB THR 106 - HB THR 106 Peak unassigned. Peak 966 (1.01, 4.06, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 970 (4.28, 4.28, 62.25 ppm): 2 diagonal assignments: * HA THR 111 - HA THR 111 (0.88) kept HB THR 62 - HB THR 62 (0.14) kept Peak 971 (1.16, 4.28, 62.25 ppm): 18 chemical-shift based assignments, quality = 0.804, support = 0.991, residual support = 1.46: O QG2 THR 111 - HA THR 111 5.556% * 99.1453% (0.81 10.0 1.00 1.48) = 99.145% kept HG2 ARG+ 74 - HA THR 111 5.556% * 0.2032% (0.83 1.0 0.02 0.02) = 0.203% HB3 LEU 57 - HA THR 111 5.556% * 0.1642% (0.67 1.0 0.02 0.02) = 0.164% QG2 THR 10 - HA THR 111 5.556% * 0.0891% (0.36 1.0 0.02 0.02) = 0.089% QG LYS+ 118 - HA THR 111 5.556% * 0.0536% (0.22 1.0 0.02 0.02) = 0.054% HB3 LEU 68 - HA THR 111 5.556% * 0.0478% (0.20 1.0 0.02 0.02) = 0.048% HG3 ARG+ 78 - HA THR 111 5.556% * 0.0478% (0.20 1.0 0.02 0.02) = 0.048% QG2 THR 42 - HA THR 111 5.556% * 0.0478% (0.20 1.0 0.02 0.02) = 0.048% HG2 ARG+ 74 - HB THR 62 5.556% * 0.0386% (0.16 1.0 0.02 0.02) = 0.039% QG2 THR 111 - HB THR 62 5.556% * 0.0377% (0.15 1.0 0.02 0.02) = 0.038% QG2 THR 14 - HA THR 111 5.556% * 0.0331% (0.14 1.0 0.02 0.02) = 0.033% HB3 LEU 57 - HB THR 62 5.556% * 0.0312% (0.13 1.0 0.02 0.02) = 0.031% QG2 THR 10 - HB THR 62 5.556% * 0.0169% (0.07 1.0 0.02 0.39) = 0.017% QG LYS+ 118 - HB THR 62 5.556% * 0.0102% (0.04 1.0 0.02 0.02) = 0.010% QG2 THR 42 - HB THR 62 5.556% * 0.0091% (0.04 1.0 0.02 0.02) = 0.009% HB3 LEU 68 - HB THR 62 5.556% * 0.0091% (0.04 1.0 0.02 0.02) = 0.009% HG3 ARG+ 78 - HB THR 62 5.556% * 0.0091% (0.04 1.0 0.02 0.02) = 0.009% QG2 THR 14 - HB THR 62 5.556% * 0.0063% (0.03 1.0 0.02 0.02) = 0.006% Peak 972 (1.01, 1.01, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 106 - QG2 THR 106 Peak unassigned. Peak 976 (4.07, 1.01, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 977 (1.14, 1.14, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 2 - QG2 THR 2 Peak unassigned. Peak 978 (4.20, 1.14, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 979 (4.29, 1.14, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 980 (2.49, 2.49, 40.25 ppm): 2 diagonal assignments: HB3 ASP- 63 - HB3 ASP- 63 (0.38) kept * HB3 ASP- 30 - HB3 ASP- 30 (0.30) kept Peak 981 (2.91, 2.91, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.69) kept HB2 ASP- 70 - HB2 ASP- 70 (0.69) kept * HB2 ASP- 30 - HB2 ASP- 30 (0.69) kept HB3 PHE 16 - HB3 PHE 16 (0.15) kept Peak 982 (2.91, 2.49, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.47, support = 1.88, residual support = 10.9: O T HB2 ASP- 63 - HB3 ASP- 63 5.000% * 29.0885% (0.50 10.0 10.00 3.25 20.11) = 29.088% kept O T HB2 ASP- 30 - HB3 ASP- 30 5.000% * 25.6847% (0.44 10.0 10.00 1.83 15.34) = 25.685% kept T HB2 ASP- 70 - HB3 ASP- 63 5.000% * 20.0158% (0.50 1.0 10.00 1.38 0.50) = 20.016% kept T HB2 ASP- 70 - HB3 ASP- 30 5.000% * 12.6632% (0.44 1.0 10.00 0.99 7.83) = 12.663% kept T HB2 ASP- 63 - HB3 ASP- 30 5.000% * 8.1609% (0.44 1.0 10.00 0.64 0.02) = 8.161% kept T HB2 ASP- 30 - HB3 ASP- 63 5.000% * 3.7040% (0.50 1.0 10.00 0.25 0.02) = 3.704% kept T HB3 PHE 16 - HB3 ASP- 63 5.000% * 0.2703% (0.47 1.0 10.00 0.02 0.02) = 0.270% T HB3 PHE 16 - HB3 ASP- 30 5.000% * 0.2387% (0.41 1.0 10.00 0.02 0.02) = 0.239% HD3 ARG+ 74 - HB3 ASP- 63 5.000% * 0.0295% (0.51 1.0 1.00 0.02 0.02) = 0.030% HD3 ARG+ 74 - HB3 ASP- 30 5.000% * 0.0261% (0.45 1.0 1.00 0.02 0.02) = 0.026% HB2 ASP- 54 - HB3 ASP- 63 5.000% * 0.0230% (0.40 1.0 1.00 0.02 0.02) = 0.023% HE3 LYS+ 33 - HB3 ASP- 63 5.000% * 0.0219% (0.38 1.0 1.00 0.02 0.02) = 0.022% HB2 ASP- 54 - HB3 ASP- 30 5.000% * 0.0203% (0.35 1.0 1.00 0.02 0.02) = 0.020% HE3 LYS+ 33 - HB3 ASP- 30 5.000% * 0.0193% (0.33 1.0 1.00 0.02 1.33) = 0.019% HE2 LYS+ 33 - HB3 ASP- 63 5.000% * 0.0060% (0.10 1.0 1.00 0.02 0.02) = 0.006% HD3 LYS+ 33 - HB3 ASP- 63 5.000% * 0.0060% (0.10 1.0 1.00 0.02 0.02) = 0.006% HE3 LYS+ 58 - HB3 ASP- 63 5.000% * 0.0060% (0.10 1.0 1.00 0.02 0.02) = 0.006% HD3 LYS+ 33 - HB3 ASP- 30 5.000% * 0.0053% (0.09 1.0 1.00 0.02 1.33) = 0.005% HE3 LYS+ 58 - HB3 ASP- 30 5.000% * 0.0053% (0.09 1.0 1.00 0.02 0.53) = 0.005% HE2 LYS+ 33 - HB3 ASP- 30 5.000% * 0.0053% (0.09 1.0 1.00 0.02 1.33) = 0.005% Peak 983 (2.49, 2.91, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.484, support = 1.86, residual support = 10.8: O T HB3 ASP- 63 - HB2 ASP- 63 5.000% * 28.6980% (0.52 10.0 10.00 3.25 20.11) = 28.698% kept O T HB3 ASP- 30 - HB2 ASP- 30 5.000% * 25.5662% (0.46 10.0 10.00 1.83 15.34) = 25.566% kept T HB3 ASP- 63 - HB2 ASP- 70 5.000% * 19.7471% (0.52 1.0 10.00 1.38 0.50) = 19.747% kept T HB3 ASP- 30 - HB2 ASP- 70 5.000% * 12.6048% (0.46 1.0 10.00 0.99 7.83) = 12.605% kept T HB3 ASP- 30 - HB2 ASP- 63 5.000% * 8.1233% (0.46 1.0 10.00 0.64 0.02) = 8.123% kept T HB3 ASP- 63 - HB2 ASP- 30 5.000% * 3.6542% (0.52 1.0 10.00 0.25 0.02) = 3.654% kept QB ASP- 15 - HB3 PHE 16 5.000% * 0.9722% (0.10 1.0 1.00 3.40 17.86) = 0.972% QB ASP- 15 - HB2 ASP- 70 5.000% * 0.3771% (0.43 1.0 1.00 0.31 0.02) = 0.377% T HB3 ASP- 63 - HB3 PHE 16 5.000% * 0.0684% (0.12 1.0 10.00 0.02 0.02) = 0.068% T HB3 ASP- 30 - HB3 PHE 16 5.000% * 0.0609% (0.11 1.0 10.00 0.02 0.02) = 0.061% QB ASP- 15 - HB2 ASP- 30 5.000% * 0.0240% (0.43 1.0 1.00 0.02 0.02) = 0.024% QB ASP- 15 - HB2 ASP- 63 5.000% * 0.0240% (0.43 1.0 1.00 0.02 0.02) = 0.024% HB3 ASP- 54 - HB2 ASP- 30 5.000% * 0.0148% (0.27 1.0 1.00 0.02 0.02) = 0.015% HB3 ASP- 54 - HB2 ASP- 63 5.000% * 0.0148% (0.27 1.0 1.00 0.02 0.02) = 0.015% HB3 ASP- 54 - HB2 ASP- 70 5.000% * 0.0148% (0.27 1.0 1.00 0.02 3.46) = 0.015% HB3 ASP- 90 - HB2 ASP- 30 5.000% * 0.0099% (0.18 1.0 1.00 0.02 0.02) = 0.010% HB3 ASP- 90 - HB2 ASP- 63 5.000% * 0.0099% (0.18 1.0 1.00 0.02 0.02) = 0.010% HB3 ASP- 90 - HB2 ASP- 70 5.000% * 0.0099% (0.18 1.0 1.00 0.02 0.02) = 0.010% HB3 ASP- 54 - HB3 PHE 16 5.000% * 0.0035% (0.06 1.0 1.00 0.02 0.15) = 0.004% HB3 ASP- 90 - HB3 PHE 16 5.000% * 0.0023% (0.04 1.0 1.00 0.02 4.07) = 0.002% Peak 984 (4.39, 4.39, 57.40 ppm): 1 diagonal assignment: HA ASP- 70 - HA ASP- 70 (0.67) kept Reference assignment not found: HA ASP- 30 - HA ASP- 30 Peak 985 (2.45, 2.45, 41.87 ppm): 1 diagonal assignment: * HB3 ASP- 54 - HB3 ASP- 54 (0.06) kept Peak 986 (2.88, 2.88, 41.87 ppm): 1 diagonal assignment: * HB2 ASP- 54 - HB2 ASP- 54 (0.06) kept Peak 987 (2.88, 2.45, 41.87 ppm): 4 chemical-shift based assignments, quality = 0.109, support = 1.29, residual support = 10.7: T HB2 ASP- 83 - HB3 ASP- 54 25.000% * 61.9686% (0.14 1.0 10.00 1.32 1.95) = 61.969% kept O T HB2 ASP- 54 - HB3 ASP- 54 25.000% * 37.8671% (0.06 10.0 10.00 1.24 24.94) = 37.867% kept HB3 TYR 100 - HB3 ASP- 54 25.000% * 0.1224% (0.19 1.0 1.00 0.02 0.02) = 0.122% HE3 LYS+ 33 - HB3 ASP- 54 25.000% * 0.0418% (0.06 1.0 1.00 0.02 0.02) = 0.042% Peak 988 (2.45, 2.88, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.0662, support = 1.21, residual support = 24.4: O T HB3 ASP- 54 - HB2 ASP- 54 20.000% * 97.6572% (0.06 10.0 10.00 1.24 24.94) = 97.657% kept HB3 ASP- 83 - HB2 ASP- 54 20.000% * 2.0732% (0.20 1.0 1.00 0.13 1.95) = 2.073% kept HB3 ASP- 90 - HB2 ASP- 54 20.000% * 0.1419% (0.09 1.0 1.00 0.02 0.02) = 0.142% HG3 MET 26 - HB2 ASP- 54 20.000% * 0.0789% (0.05 1.0 1.00 0.02 0.02) = 0.079% QB ASP- 15 - HB2 ASP- 54 20.000% * 0.0488% (0.03 1.0 1.00 0.02 0.02) = 0.049% Peak 989 (4.85, 4.85, 53.84 ppm): 1 diagonal assignment: * HA ASP- 54 - HA ASP- 54 (0.75) kept Peak 990 (4.96, 4.96, 54.16 ppm): 1 diagonal assignment: * HA ASP- 6 - HA ASP- 6 (0.92) kept Peak 991 (2.61, 4.96, 54.16 ppm): 10 chemical-shift based assignments, quality = 0.761, support = 3.76, residual support = 28.4: O HB3 ASP- 6 - HA ASP- 6 10.000% * 65.5937% (0.92 10.0 1.00 3.65 20.11) = 65.594% kept T HB3 TYR 5 - HA ASP- 6 10.000% * 31.9279% (0.45 1.0 10.00 4.22 46.82) = 31.928% kept HB3 ASP- 75 - HA ASP- 6 10.000% * 2.2087% (0.82 1.0 1.00 0.75 10.69) = 2.209% kept QE LYS+ 99 - HA ASP- 6 10.000% * 0.0654% (0.91 1.0 1.00 0.02 0.02) = 0.065% QB ASN 29 - HA ASP- 6 10.000% * 0.0650% (0.91 1.0 1.00 0.02 0.02) = 0.065% HB3 HIS 80 - HA ASP- 6 10.000% * 0.0476% (0.66 1.0 1.00 0.02 0.02) = 0.048% HB3 ASP- 93 - HA ASP- 6 10.000% * 0.0424% (0.59 1.0 1.00 0.02 0.02) = 0.042% HB3 ASP- 70 - HA ASP- 6 10.000% * 0.0182% (0.25 1.0 1.00 0.02 0.02) = 0.018% QB MET 102 - HA ASP- 6 10.000% * 0.0164% (0.23 1.0 1.00 0.02 0.02) = 0.016% HE2 LYS+ 32 - HA ASP- 6 10.000% * 0.0146% (0.20 1.0 1.00 0.02 0.02) = 0.015% Peak 992 (2.77, 4.96, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.911, support = 4.23, residual support = 19.6: O HB2 ASP- 6 - HA ASP- 6 33.333% * 97.6159% (0.91 10.0 4.32 20.11) = 97.616% kept QB ASN 88 - HA ASP- 6 33.333% * 2.1247% (0.92 1.0 0.43 0.02) = 2.125% kept HG2 GLU- 36 - HA ASP- 6 33.333% * 0.2594% (0.48 1.0 0.10 0.02) = 0.259% Peak 993 (2.78, 2.78, 40.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB2 ASP- 6 - HB2 ASP- 6 Peak unassigned. Peak 994 (2.61, 2.61, 40.90 ppm): 1 diagonal assignment: HB3 TYR 5 - HB3 TYR 5 (0.15) kept Reference assignment not found: HB3 ASP- 6 - HB3 ASP- 6 Peak 995 (2.48, 2.48, 41.22 ppm): 1 diagonal assignment: HB3 ASP- 90 - HB3 ASP- 90 (0.65) kept Reference assignment not found: QB ASP- 15 - QB ASP- 15 Peak 996 (4.63, 4.63, 54.49 ppm): 2 diagonal assignments: * HA ASP- 15 - HA ASP- 15 (0.94) kept HA ARG+ 47 - HA ARG+ 47 (0.26) kept Peak 997 (2.92, 4.39, 57.40 ppm): 11 chemical-shift based assignments, quality = 0.658, support = 1.94, residual support = 21.3: O T HB2 ASP- 70 - HA ASP- 70 9.091% * 40.8961% (0.68 10.0 10.00 2.77 44.57) = 40.896% kept T HB2 ASP- 30 - HA ASP- 70 9.091% * 37.4850% (0.68 1.0 10.00 1.83 7.83) = 37.485% kept T HB2 ASP- 63 - HA ASP- 70 9.091% * 13.7503% (0.68 1.0 10.00 0.67 0.50) = 13.750% kept T HB3 PHE 16 - HA ASP- 70 9.091% * 4.3844% (0.66 1.0 10.00 0.22 0.02) = 4.384% kept HE3 LYS+ 33 - HA ASP- 70 9.091% * 1.5402% (0.38 1.0 1.00 1.33 7.56) = 1.540% kept HD3 LYS+ 33 - HA ASP- 70 9.091% * 0.9534% (0.21 1.0 1.00 1.51 7.56) = 0.953% HE2 LYS+ 33 - HA ASP- 70 9.091% * 0.6191% (0.21 1.0 1.00 0.98 7.56) = 0.619% HB2 PHE 51 - HA ASP- 70 9.091% * 0.1838% (0.10 1.0 1.00 0.58 0.63) = 0.184% T HE3 LYS+ 58 - HA ASP- 70 9.091% * 0.1262% (0.21 1.0 10.00 0.02 1.03) = 0.126% HD3 ARG+ 74 - HA ASP- 70 9.091% * 0.0367% (0.61 1.0 1.00 0.02 0.02) = 0.037% HB2 ASP- 54 - HA ASP- 70 9.091% * 0.0248% (0.41 1.0 1.00 0.02 3.46) = 0.025% Peak 998 (2.50, 4.39, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.485, support = 0.923, residual support = 6.5: HB3 ASP- 30 - HA ASP- 70 16.667% * 82.0955% (0.49 1.09 7.83) = 82.096% kept HB3 ASP- 63 - HA ASP- 70 16.667% * 13.9694% (0.54 0.17 0.50) = 13.969% kept HB3 ASP- 90 - HA ASP- 70 16.667% * 1.9280% (0.13 0.09 0.02) = 1.928% kept QB ASP- 15 - HA ASP- 70 16.667% * 1.0885% (0.36 0.02 0.02) = 1.089% kept HB3 ASP- 54 - HA ASP- 70 16.667% * 0.6386% (0.21 0.02 3.46) = 0.639% QB MET 96 - HA ASP- 70 16.667% * 0.2800% (0.09 0.02 0.02) = 0.280% Peak 1000 (2.56, 2.56, 40.90 ppm): 1 diagonal assignment: * HB3 ASP- 44 - HB3 ASP- 44 (0.89) kept Peak 1001 (4.47, 4.47, 56.10 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (0.84) kept Peak 1002 (2.40, 2.40, 40.57 ppm): 1 diagonal assignment: * HB3 ASP- 55 - HB3 ASP- 55 (0.94) kept Peak 1003 (2.96, 2.96, 40.57 ppm): 1 diagonal assignment: * HB2 ASP- 55 - HB2 ASP- 55 (0.94) kept Peak 1004 (4.32, 2.40, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 2.11, residual support = 24.6: O HA ASP- 55 - HB3 ASP- 55 11.111% * 99.5670% (0.93 10.0 2.12 24.75) = 99.567% kept HA SER 95 - HB3 ASP- 55 11.111% * 0.0985% (0.92 1.0 0.02 0.02) = 0.098% HA ASP- 75 - HB3 ASP- 55 11.111% * 0.0871% (0.81 1.0 0.02 0.02) = 0.087% HA VAL 82 - HB3 ASP- 55 11.111% * 0.0839% (0.78 1.0 0.02 0.02) = 0.084% HA LYS+ 69 - HB3 ASP- 55 11.111% * 0.0450% (0.42 1.0 0.02 0.02) = 0.045% HA LYS+ 66 - HB3 ASP- 55 11.111% * 0.0377% (0.35 1.0 0.02 0.02) = 0.038% HB2 SER 27 - HB3 ASP- 55 11.111% * 0.0343% (0.32 1.0 0.02 0.02) = 0.034% HA ASN 29 - HB3 ASP- 55 11.111% * 0.0310% (0.29 1.0 0.02 0.15) = 0.031% HA LYS+ 109 - HB3 ASP- 55 11.111% * 0.0155% (0.14 1.0 0.02 0.02) = 0.015% Peak 1005 (4.32, 2.96, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.913, support = 2.68, residual support = 24.6: O HA ASP- 55 - HB2 ASP- 55 11.111% * 99.5237% (0.92 10.0 2.69 24.75) = 99.524% kept HA SER 95 - HB2 ASP- 55 11.111% * 0.1006% (0.93 1.0 0.02 0.02) = 0.101% HA ASP- 75 - HB2 ASP- 55 11.111% * 0.0995% (0.92 1.0 0.02 0.02) = 0.100% HA LYS+ 69 - HB2 ASP- 55 11.111% * 0.0657% (0.61 1.0 0.02 0.02) = 0.066% HA VAL 82 - HB2 ASP- 55 11.111% * 0.0657% (0.61 1.0 0.02 0.02) = 0.066% HA LYS+ 66 - HB2 ASP- 55 11.111% * 0.0575% (0.53 1.0 0.02 0.02) = 0.057% HA ASN 29 - HB2 ASP- 55 11.111% * 0.0494% (0.46 1.0 0.02 0.15) = 0.049% HB2 SER 27 - HB2 ASP- 55 11.111% * 0.0201% (0.19 1.0 0.02 0.02) = 0.020% HA ALA 65 - HB2 ASP- 55 11.111% * 0.0178% (0.16 1.0 0.02 0.02) = 0.018% Peak 1006 (4.32, 4.32, 56.10 ppm): 3 diagonal assignments: * HA ASP- 55 - HA ASP- 55 (1.00) kept HA LYS+ 66 - HA LYS+ 66 (0.17) kept HA ASN 29 - HA ASN 29 (0.09) kept Peak 1007 (4.70, 4.70, 53.84 ppm): 2 diagonal assignments: * HA ASP- 63 - HA ASP- 63 (0.97) kept HA ASN 88 - HA ASN 88 (0.19) kept Peak 1008 (2.50, 4.70, 53.84 ppm): 10 chemical-shift based assignments, quality = 0.894, support = 3.48, residual support = 19.5: O HB3 ASP- 63 - HA ASP- 63 10.000% * 96.8260% (0.90 10.0 3.57 20.11) = 96.826% kept HB3 ASP- 30 - HA ASP- 63 10.000% * 3.0373% (0.84 1.0 0.67 0.02) = 3.037% kept QB ASP- 15 - HA ASP- 63 10.000% * 0.0394% (0.36 1.0 0.02 0.02) = 0.039% QB MET 96 - HA ASP- 63 10.000% * 0.0234% (0.22 1.0 0.02 0.02) = 0.023% HB3 ASP- 54 - HA ASP- 63 10.000% * 0.0208% (0.19 1.0 0.02 0.02) = 0.021% HB3 ASP- 63 - HA ASN 88 10.000% * 0.0190% (0.18 1.0 0.02 0.02) = 0.019% HB3 ASP- 30 - HA ASN 88 10.000% * 0.0178% (0.17 1.0 0.02 0.02) = 0.018% QB ASP- 15 - HA ASN 88 10.000% * 0.0077% (0.07 1.0 0.02 0.02) = 0.008% QB MET 96 - HA ASN 88 10.000% * 0.0046% (0.04 1.0 0.02 0.02) = 0.005% HB3 ASP- 54 - HA ASN 88 10.000% * 0.0041% (0.04 1.0 0.02 0.02) = 0.004% Peak 1009 (2.91, 4.70, 53.84 ppm): 20 chemical-shift based assignments, quality = 0.891, support = 3.14, residual support = 19.5: O HB2 ASP- 63 - HA ASP- 63 5.000% * 96.9449% (0.90 10.0 3.22 20.11) = 96.945% kept HB2 ASP- 30 - HA ASP- 63 5.000% * 2.4072% (0.90 1.0 0.50 0.02) = 2.407% kept HD3 ARG+ 74 - HA ASP- 63 5.000% * 0.1048% (0.97 1.0 0.02 0.02) = 0.105% HB2 ASP- 70 - HA ASP- 63 5.000% * 0.0969% (0.90 1.0 0.02 0.50) = 0.097% HB3 PHE 16 - HA ASP- 63 5.000% * 0.0877% (0.81 1.0 0.02 0.02) = 0.088% HB2 ASP- 54 - HA ASP- 63 5.000% * 0.0877% (0.81 1.0 0.02 0.02) = 0.088% HE3 LYS+ 33 - HA ASP- 63 5.000% * 0.0841% (0.78 1.0 0.02 0.02) = 0.084% HD3 ARG+ 74 - HA ASN 88 5.000% * 0.0205% (0.19 1.0 0.02 0.02) = 0.021% HB2 ASP- 63 - HA ASN 88 5.000% * 0.0190% (0.18 1.0 0.02 0.02) = 0.019% HB2 ASP- 30 - HA ASN 88 5.000% * 0.0190% (0.18 1.0 0.02 0.02) = 0.019% HB2 ASP- 70 - HA ASN 88 5.000% * 0.0190% (0.18 1.0 0.02 0.02) = 0.019% HB3 PHE 16 - HA ASN 88 5.000% * 0.0172% (0.16 1.0 0.02 0.02) = 0.017% HB2 ASP- 54 - HA ASN 88 5.000% * 0.0172% (0.16 1.0 0.02 0.02) = 0.017% HE3 LYS+ 33 - HA ASN 88 5.000% * 0.0165% (0.15 1.0 0.02 0.02) = 0.016% HE2 LYS+ 33 - HA ASP- 63 5.000% * 0.0162% (0.15 1.0 0.02 0.02) = 0.016% HD3 LYS+ 33 - HA ASP- 63 5.000% * 0.0162% (0.15 1.0 0.02 0.02) = 0.016% HE3 LYS+ 58 - HA ASP- 63 5.000% * 0.0162% (0.15 1.0 0.02 0.02) = 0.016% HD3 LYS+ 33 - HA ASN 88 5.000% * 0.0032% (0.03 1.0 0.02 0.02) = 0.003% HE3 LYS+ 58 - HA ASN 88 5.000% * 0.0032% (0.03 1.0 0.02 0.18) = 0.003% HE2 LYS+ 33 - HA ASN 88 5.000% * 0.0032% (0.03 1.0 0.02 0.02) = 0.003% Peak 1010 (2.92, 2.92, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.75) kept * HB2 ASP- 70 - HB2 ASP- 70 (0.75) kept HB2 ASP- 30 - HB2 ASP- 30 (0.75) kept HB3 PHE 16 - HB3 PHE 16 (0.19) kept Peak 1011 (2.50, 2.50, 40.25 ppm): 2 diagonal assignments: * HB3 ASP- 63 - HB3 ASP- 63 (0.75) kept HB3 ASP- 30 - HB3 ASP- 30 (0.74) kept Peak 1012 (2.92, 2.92, 40.25 ppm): 4 diagonal assignments: HB2 ASP- 63 - HB2 ASP- 63 (0.75) kept * HB2 ASP- 70 - HB2 ASP- 70 (0.75) kept HB2 ASP- 30 - HB2 ASP- 30 (0.75) kept HB3 PHE 16 - HB3 PHE 16 (0.19) kept Peak 1013 (2.63, 2.63, 40.25 ppm): 1 diagonal assignment: * HB3 ASP- 70 - HB3 ASP- 70 (0.75) kept Peak 1014 (4.39, 2.63, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.745, support = 3.24, residual support = 44.4: O T HA ASP- 70 - HB3 ASP- 70 12.500% * 99.6413% (0.75 10.0 10.00 3.25 44.57) = 99.641% kept HA ARG+ 110 - HB3 ASP- 70 12.500% * 0.0902% (0.68 1.0 1.00 0.02 0.02) = 0.090% HA LYS+ 58 - HB3 ASP- 70 12.500% * 0.0768% (0.58 1.0 1.00 0.02 1.03) = 0.077% HA GLN 56 - HB3 ASP- 70 12.500% * 0.0569% (0.43 1.0 1.00 0.02 0.02) = 0.057% HA1 GLY 59 - HB3 ASP- 70 12.500% * 0.0529% (0.40 1.0 1.00 0.02 0.02) = 0.053% HA VAL 4 - HB3 ASP- 70 12.500% * 0.0413% (0.31 1.0 1.00 0.02 0.02) = 0.041% HB THR 42 - HB3 ASP- 70 12.500% * 0.0251% (0.19 1.0 1.00 0.02 0.02) = 0.025% HA SER 113 - HB3 ASP- 70 12.500% * 0.0155% (0.12 1.0 1.00 0.02 0.02) = 0.016% Peak 1015 (4.39, 4.39, 57.08 ppm): 1 diagonal assignment: * HA ASP- 70 - HA ASP- 70 (0.76) kept Peak 1016 (4.33, 4.33, 56.75 ppm): 1 diagonal assignment: * HA ASP- 75 - HA ASP- 75 (0.98) kept Peak 1017 (2.67, 2.67, 42.84 ppm): 1 diagonal assignment: * HB2 ASP- 75 - HB2 ASP- 75 (0.78) kept Peak 1018 (2.60, 2.60, 42.84 ppm): 1 diagonal assignment: * HB3 ASP- 75 - HB3 ASP- 75 (0.78) kept Peak 1019 (2.87, 2.87, 41.54 ppm): 1 diagonal assignment: * HB2 ASP- 83 - HB2 ASP- 83 (0.76) kept Peak 1020 (2.45, 2.45, 41.54 ppm): 3 diagonal assignments: * HB3 ASP- 83 - HB3 ASP- 83 (0.77) kept HB3 ASP- 90 - HB3 ASP- 90 (0.05) kept HB3 ASP- 54 - HB3 ASP- 54 (0.04) kept Peak 1021 (4.87, 4.87, 53.19 ppm): 1 diagonal assignment: * HA ASP- 83 - HA ASP- 83 (0.65) kept Peak 1022 (2.86, 4.87, 53.19 ppm): 2 chemical-shift based assignments, quality = 0.481, support = 2.72, residual support = 33.1: O T HB2 ASP- 83 - HA ASP- 83 50.000% * 99.9617% (0.48 10.0 10.00 2.72 33.13) = 99.962% kept HB3 TYR 100 - HA ASP- 83 50.000% * 0.0383% (0.18 1.0 1.00 0.02 0.02) = 0.038% Peak 1023 (2.43, 4.87, 53.19 ppm): 2 chemical-shift based assignments, quality = 0.383, support = 2.91, residual support = 32.0: O T HB3 ASP- 83 - HA ASP- 83 50.000% * 96.5014% (0.38 10.0 10.00 3.00 33.13) = 96.501% kept HG3 MET 26 - HA ASP- 83 50.000% * 3.4986% (0.61 1.0 1.00 0.44 0.02) = 3.499% kept Peak 1025 (2.55, 2.55, 41.22 ppm): 1 diagonal assignment: * HB2 ASP- 90 - HB2 ASP- 90 (0.92) kept Peak 1026 (2.47, 2.47, 41.22 ppm): 2 diagonal assignments: * HB3 ASP- 90 - HB3 ASP- 90 (0.92) kept HB3 ASP- 83 - HB3 ASP- 83 (0.08) kept Peak 1027 (4.49, 4.49, 54.81 ppm): 1 diagonal assignment: * HA ASP- 90 - HA ASP- 90 (0.88) kept Peak 1028 (2.47, 4.49, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.876, support = 2.62, residual support = 9.81: O HB3 ASP- 90 - HA ASP- 90 25.000% * 99.7898% (0.88 10.0 2.63 9.83) = 99.790% kept HB3 ASP- 54 - HA ASP- 90 25.000% * 0.0963% (0.85 1.0 0.02 0.02) = 0.096% QB ASP- 15 - HA ASP- 90 25.000% * 0.0799% (0.70 1.0 0.02 2.36) = 0.080% HB3 ASP- 83 - HA ASP- 90 25.000% * 0.0340% (0.30 1.0 0.02 0.02) = 0.034% Peak 1029 (2.55, 4.49, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.849, support = 1.79, residual support = 7.93: O HB2 ASP- 90 - HA ASP- 90 33.333% * 80.2099% (0.88 10.0 1.00 2.09 9.83) = 80.210% kept T HB3 ASP- 44 - HA ASP- 90 33.333% * 19.7600% (0.73 1.0 10.00 0.59 0.23) = 19.760% kept QB MET 96 - HA ASP- 90 33.333% * 0.0301% (0.33 1.0 1.00 0.02 0.02) = 0.030% Peak 1030 (4.51, 4.51, 54.16 ppm): 2 diagonal assignments: * HA ASP- 93 - HA ASP- 93 (0.80) kept HA LYS+ 20 - HA LYS+ 20 (0.05) kept Peak 1031 (2.70, 4.51, 54.16 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 2.83, residual support = 12.9: O HB2 ASP- 93 - HA ASP- 93 16.667% * 97.8521% (0.79 10.0 2.88 13.23) = 97.852% kept HB2 ASP- 44 - HA ASP- 93 16.667% * 2.0116% (0.64 1.0 0.51 0.18) = 2.012% kept HB3 PHE 51 - HA ASP- 93 16.667% * 0.0717% (0.58 1.0 0.02 0.02) = 0.072% HB2 ASP- 93 - HA LYS+ 20 16.667% * 0.0254% (0.21 1.0 0.02 0.79) = 0.025% HB2 ASP- 44 - HA LYS+ 20 16.667% * 0.0206% (0.17 1.0 0.02 0.02) = 0.021% HB3 PHE 51 - HA LYS+ 20 16.667% * 0.0186% (0.15 1.0 0.02 0.02) = 0.019% Peak 1032 (2.59, 4.51, 54.16 ppm): 16 chemical-shift based assignments, quality = 0.743, support = 2.58, residual support = 12.6: O HB3 ASP- 93 - HA ASP- 93 6.250% * 95.0489% (0.77 10.0 2.68 13.23) = 95.049% kept HB3 TYR 5 - HA LYS+ 20 6.250% * 2.0734% (0.21 1.0 1.62 2.99) = 2.073% kept QG MET 18 - HA ASP- 93 6.250% * 1.4732% (0.58 1.0 0.41 0.02) = 1.473% kept HB3 HIS 80 - HA ASP- 93 6.250% * 0.9771% (0.74 1.0 0.21 0.02) = 0.977% HB3 TYR 5 - HA ASP- 93 6.250% * 0.0985% (0.80 1.0 0.02 0.02) = 0.098% HB3 ASP- 75 - HA ASP- 93 6.250% * 0.0753% (0.61 1.0 0.02 0.02) = 0.075% HB3 ASP- 6 - HA ASP- 93 6.250% * 0.0479% (0.39 1.0 0.02 0.02) = 0.048% QE LYS+ 99 - HA ASP- 93 6.250% * 0.0442% (0.36 1.0 0.02 0.02) = 0.044% QB ASN 29 - HA ASP- 93 6.250% * 0.0405% (0.33 1.0 0.02 0.02) = 0.040% HB3 ASP- 93 - HA LYS+ 20 6.250% * 0.0247% (0.20 1.0 0.02 0.79) = 0.025% HB3 HIS 80 - HA LYS+ 20 6.250% * 0.0236% (0.19 1.0 0.02 0.17) = 0.024% HB3 ASP- 75 - HA LYS+ 20 6.250% * 0.0196% (0.16 1.0 0.02 0.02) = 0.020% QG MET 18 - HA LYS+ 20 6.250% * 0.0186% (0.15 1.0 0.02 4.64) = 0.019% HB3 ASP- 6 - HA LYS+ 20 6.250% * 0.0125% (0.10 1.0 0.02 0.99) = 0.012% QE LYS+ 99 - HA LYS+ 20 6.250% * 0.0115% (0.09 1.0 0.02 0.02) = 0.011% QB ASN 29 - HA LYS+ 20 6.250% * 0.0105% (0.09 1.0 0.02 0.02) = 0.011% Peak 1033 (2.70, 2.70, 41.54 ppm): 1 diagonal assignment: * HB2 ASP- 93 - HB2 ASP- 93 (0.96) kept Peak 1034 (2.59, 2.59, 41.54 ppm): 2 diagonal assignments: * HB3 ASP- 93 - HB3 ASP- 93 (0.96) kept HB3 ASP- 6 - HB3 ASP- 6 (0.20) kept Peak 1035 (4.51, 4.51, 54.16 ppm): 2 diagonal assignments: HA ASP- 93 - HA ASP- 93 (0.68) kept * HA LYS+ 20 - HA LYS+ 20 (0.17) kept Peak 1036 (5.38, 5.38, 54.81 ppm): 1 diagonal assignment: * HA LYS+ 21 - HA LYS+ 21 (0.73) kept Peak 1037 (1.35, 1.35, 38.31 ppm): 1 diagonal assignment: * HB2 LYS+ 20 - HB2 LYS+ 20 (0.87) kept Peak 1038 (1.12, 1.12, 38.31 ppm): 1 diagonal assignment: * HB3 LYS+ 20 - HB3 LYS+ 20 (0.87) kept Peak 1039 (1.48, 1.48, 34.75 ppm): 1 diagonal assignment: * HB2 LYS+ 21 - HB2 LYS+ 21 (0.77) kept Peak 1040 (1.31, 1.31, 34.75 ppm): 1 diagonal assignment: * HB3 LYS+ 21 - HB3 LYS+ 21 (0.69) kept Peak 1042 (1.30, 1.30, 25.04 ppm): 4 diagonal assignments: QG LYS+ 92 - QG LYS+ 92 (0.46) kept QG LYS+ 21 - QG LYS+ 21 (0.26) kept * HG2 LYS+ 20 - HG2 LYS+ 20 (0.16) kept QG LYS+ 99 - QG LYS+ 99 (0.02) kept Peak 1043 (1.11, 1.11, 25.04 ppm): 1 diagonal assignment: * HG3 LYS+ 20 - HG3 LYS+ 20 (0.81) kept Peak 1044 (1.52, 1.52, 29.57 ppm): 3 diagonal assignments: * QD LYS+ 21 - QD LYS+ 21 (0.79) kept QD LYS+ 118 - QD LYS+ 118 (0.74) kept QD LYS+ 32 - QD LYS+ 32 (0.21) kept Peak 1045 (1.54, 1.54, 28.93 ppm): 1 diagonal assignment: * HD3 LYS+ 20 - HD3 LYS+ 20 (1.00) kept Peak 1046 (1.78, 1.78, 28.93 ppm): 1 diagonal assignment: * HD2 LYS+ 20 - HD2 LYS+ 20 (1.00) kept Peak 1047 (3.61, 3.61, 61.28 ppm): 1 diagonal assignment: * HA LYS+ 32 - HA LYS+ 32 (0.97) kept Peak 1048 (3.89, 3.89, 58.69 ppm): 2 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (0.83) kept HA LEU 68 - HA LEU 68 (0.27) kept Peak 1049 (4.12, 4.12, 58.69 ppm): 1 diagonal assignment: * HA LYS+ 34 - HA LYS+ 34 (0.92) kept Peak 1050 (1.85, 1.85, 32.48 ppm): 1 diagonal assignment: * QB LYS+ 32 - QB LYS+ 32 (0.99) kept Peak 1051 (1.97, 1.97, 31.84 ppm): 1 diagonal assignment: * HB2 LYS+ 33 - HB2 LYS+ 33 (0.94) kept Peak 1052 (1.90, 1.90, 31.84 ppm): 1 diagonal assignment: * HB3 LYS+ 33 - HB3 LYS+ 33 (0.94) kept Peak 1053 (2.12, 2.12, 32.16 ppm): 1 diagonal assignment: * HB2 LYS+ 34 - HB2 LYS+ 34 (0.96) kept Peak 1054 (2.01, 2.01, 32.16 ppm): 2 diagonal assignments: * HB3 LYS+ 34 - HB3 LYS+ 34 (0.96) kept QG MET 96 - QG MET 96 (0.01) kept Peak 1055 (1.10, 1.10, 26.66 ppm): 1 diagonal assignment: * HG3 LYS+ 32 - HG3 LYS+ 32 (0.97) kept Peak 1056 (1.83, 1.83, 26.66 ppm): 1 diagonal assignment: * HG2 LYS+ 32 - HG2 LYS+ 32 (0.97) kept Peak 1057 (1.49, 1.49, 25.04 ppm): 1 diagonal assignment: * QG LYS+ 33 - QG LYS+ 33 (0.81) kept Peak 1058 (1.63, 1.63, 26.01 ppm): 2 diagonal assignments: * HG2 LYS+ 34 - HG2 LYS+ 34 (0.88) kept HG LEU 7 - HG LEU 7 (0.05) kept Peak 1059 (1.57, 1.57, 26.01 ppm): 1 diagonal assignment: * HG3 LYS+ 34 - HG3 LYS+ 34 (0.88) kept Peak 1060 (1.51, 1.51, 29.90 ppm): 3 diagonal assignments: * QD LYS+ 32 - QD LYS+ 32 (1.00) kept QD LYS+ 21 - QD LYS+ 21 (0.55) kept QD LYS+ 118 - QD LYS+ 118 (0.15) kept Peak 1061 (1.72, 1.72, 28.93 ppm): 2 diagonal assignments: * HD2 LYS+ 33 - HD2 LYS+ 33 (0.92) kept HD2 LYS+ 34 - HD2 LYS+ 34 (0.04) kept Peak 1062 (1.62, 1.62, 28.93 ppm): 1 diagonal assignment: HD3 LYS+ 34 - HD3 LYS+ 34 (0.85) kept Reference assignment not found: HD3 LYS+ 33 - HD3 LYS+ 33 Peak 1063 (1.75, 1.75, 28.93 ppm): 2 diagonal assignments: * HD2 LYS+ 34 - HD2 LYS+ 34 (0.92) kept HD2 LYS+ 33 - HD2 LYS+ 33 (0.04) kept Peak 1064 (1.63, 1.63, 28.93 ppm): 1 diagonal assignment: * HD3 LYS+ 34 - HD3 LYS+ 34 (0.92) kept Peak 1065 (2.63, 2.63, 42.52 ppm): 2 diagonal assignments: HE2 LYS+ 32 - HE2 LYS+ 32 (0.84) kept QE LYS+ 99 - QE LYS+ 99 (0.03) kept Reference assignment not found: HE3 LYS+ 32 - HE3 LYS+ 32 Peak 1066 (2.98, 2.98, 42.52 ppm): 1 diagonal assignment: HE3 LYS+ 32 - HE3 LYS+ 32 (0.84) kept Reference assignment not found: HE2 LYS+ 32 - HE2 LYS+ 32 Peak 1067 (2.90, 2.90, 42.52 ppm): 1 diagonal assignment: * HE3 LYS+ 33 - HE3 LYS+ 33 (0.84) kept Peak 1068 (3.06, 3.06, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 34 - HE2 LYS+ 34 (0.92) kept Peak 1069 (2.94, 2.94, 42.52 ppm): 1 diagonal assignment: * HE2 LYS+ 33 - HE2 LYS+ 33 (0.84) kept Peak 1070 (4.38, 4.38, 55.13 ppm): 1 diagonal assignment: * HA LYS+ 58 - HA LYS+ 58 (0.70) kept Peak 1071 (3.02, 4.38, 55.13 ppm): 4 chemical-shift based assignments, quality = 0.66, support = 6.09, residual support = 169.1: * T HE2 LYS+ 58 - HA LYS+ 58 25.000% * 92.9020% (0.70 10.00 6.47 180.10) = 92.902% kept T HB2 ASP- 52 - HA LYS+ 58 25.000% * 7.0222% (0.10 10.00 1.12 25.47) = 7.022% kept HB2 TYR 100 - HA LYS+ 58 25.000% * 0.0526% (0.40 1.00 0.02 0.02) = 0.053% HD3 ARG+ 47 - HA LYS+ 58 25.000% * 0.0232% (0.18 1.00 0.02 1.84) = 0.023% Peak 1073 (2.94, 4.38, 55.13 ppm): 12 chemical-shift based assignments, quality = 0.646, support = 4.48, residual support = 135.9: * T HE3 LYS+ 58 - HA LYS+ 58 8.333% * 75.0006% (0.70 10.00 5.64 180.10) = 75.001% kept T HB2 ASP- 30 - HA LYS+ 58 8.333% * 9.2025% (0.22 10.00 0.80 0.53) = 9.202% kept HD3 LYS+ 33 - HA LYS+ 58 8.333% * 6.2112% (0.70 1.00 1.66 2.00) = 6.211% kept HE2 LYS+ 33 - HA LYS+ 58 8.333% * 4.0977% (0.70 1.00 1.09 2.00) = 4.098% kept HG2 MET 26 - HA LYS+ 58 8.333% * 2.5307% (0.51 1.00 0.93 0.20) = 2.531% kept HB2 PHE 51 - HA LYS+ 58 8.333% * 2.0631% (0.65 1.00 0.60 28.88) = 2.063% kept T HB3 PHE 16 - HA LYS+ 58 8.333% * 0.3083% (0.29 10.00 0.02 0.02) = 0.308% T HB2 ASP- 70 - HA LYS+ 58 8.333% * 0.2315% (0.22 10.00 0.02 1.03) = 0.231% T HB2 ASP- 63 - HA LYS+ 58 8.333% * 0.2315% (0.22 10.00 0.02 0.02) = 0.231% HB3 TYR 107 - HA LYS+ 58 8.333% * 0.0673% (0.63 1.00 0.02 0.02) = 0.067% HB2 ASP- 55 - HA LYS+ 58 8.333% * 0.0455% (0.43 1.00 0.02 0.02) = 0.045% HD3 ARG+ 74 - HA LYS+ 58 8.333% * 0.0102% (0.10 1.00 0.02 1.86) = 0.010% Peak 1074 (1.45, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HB3 LYS+ 58 - HB3 LYS+ 58 Peak unassigned. Peak 1075 (1.86, 1.86, 31.84 ppm): 1 diagonal assignment: * HB2 LYS+ 58 - HB2 LYS+ 58 (0.81) kept Peak 1076 (1.42, 1.42, 23.75 ppm): 1 diagonal assignment: * HG2 LYS+ 58 - HG2 LYS+ 58 (0.95) kept Peak 1077 (1.33, 1.33, 23.75 ppm): 1 diagonal assignment: * HG3 LYS+ 58 - HG3 LYS+ 58 (0.95) kept Peak 1078 (1.58, 1.58, 27.63 ppm): 2 diagonal assignments: * QD LYS+ 58 - QD LYS+ 58 (0.92) kept HG2 ARG+ 47 - HG2 ARG+ 47 (0.83) kept Peak 1080 (3.02, 3.02, 41.54 ppm): 2 diagonal assignments: * HE2 LYS+ 58 - HE2 LYS+ 58 (0.44) kept HB2 ASP- 52 - HB2 ASP- 52 (0.01) kept Peak 1081 (2.94, 2.94, 41.54 ppm): 1 diagonal assignment: * HE3 LYS+ 58 - HE3 LYS+ 58 (0.44) kept Peak 1082 (4.34, 4.34, 56.10 ppm): 3 diagonal assignments: * HA LYS+ 66 - HA LYS+ 66 (0.85) kept HA ASN 29 - HA ASN 29 (0.61) kept HA ASP- 55 - HA ASP- 55 (0.20) kept Peak 1084 (4.34, 4.34, 59.66 ppm): 2 diagonal assignments: * HA LYS+ 69 - HA LYS+ 69 (0.81) kept HA SER 95 - HA SER 95 (0.22) kept Peak 1085 (1.55, 1.55, 33.45 ppm): 1 diagonal assignment: * HB3 LYS+ 69 - HB3 LYS+ 69 (0.46) kept Peak 1086 (1.88, 1.88, 33.45 ppm): 2 diagonal assignments: HB VAL 39 - HB VAL 39 (0.75) kept * HB2 LYS+ 69 - HB2 LYS+ 69 (0.22) kept Peak 1087 (1.78, 1.78, 35.07 ppm): 2 diagonal assignments: * HB3 LYS+ 66 - HB3 LYS+ 66 (0.94) kept QB ARG+ 78 - QB ARG+ 78 (0.04) kept Peak 1088 (1.91, 1.91, 35.07 ppm): 1 diagonal assignment: * HB2 LYS+ 66 - HB2 LYS+ 66 (0.94) kept Peak 1089 (1.42, 1.42, 26.34 ppm): 2 diagonal assignments: * HG3 LYS+ 66 - HG3 LYS+ 66 (0.93) kept HG2 LYS+ 66 - HG2 LYS+ 66 (0.93) kept Peak 1090 (1.53, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: HG2 LYS+ 66 - HG2 LYS+ 66 Peak unassigned. Peak 1091 (1.56, 1.56, 29.90 ppm): 1 diagonal assignment: * QD LYS+ 69 - QD LYS+ 69 (0.30) kept Peak 1092 (1.60, 1.60, 29.90 ppm): 1 diagonal assignment: * QD LYS+ 66 - QD LYS+ 66 (0.91) kept Peak 1093 (3.08, 3.08, 38.31 ppm): 2 diagonal assignments: * HB2 ASN 12 - HB2 ASN 12 (0.88) kept HB2 TYR 107 - HB2 TYR 107 (0.06) kept Peak 1094 (0.12, 3.42, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.672, support = 6.42, residual support = 205.1: T QD2 LEU 57 - HA LEU 57 100.000% *100.0000% (0.67 10.00 6.42 205.08) = 100.000% kept Peak 1095 (1.43, 3.42, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.59, support = 3.51, residual support = 98.3: HG2 LYS+ 58 - HA LEU 57 12.500% * 76.9691% (0.60 4.41 127.09) = 76.969% kept QG2 THR 10 - HA LEU 57 12.500% * 12.1882% (0.69 0.61 3.90) = 12.188% kept HG13 ILE 9 - HA LEU 57 12.500% * 7.5960% (0.47 0.55 0.02) = 7.596% kept HG2 LYS+ 66 - HA LEU 57 12.500% * 1.2843% (0.52 0.08 0.02) = 1.284% kept HG3 LYS+ 66 - HA LEU 57 12.500% * 1.2162% (0.50 0.08 0.02) = 1.216% kept QB ALA 13 - HA LEU 57 12.500% * 0.3809% (0.65 0.02 0.02) = 0.381% HG2 ARG+ 78 - HA LEU 57 12.500% * 0.2280% (0.39 0.02 0.02) = 0.228% QB ALA 65 - HA LEU 57 12.500% * 0.1374% (0.23 0.02 0.02) = 0.137% Peak 1096 (5.13, 3.42, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.577, support = 6.66, residual support = 81.4: T HA PHE 51 - HA LEU 57 25.000% * 88.6031% (0.60 10.00 7.30 91.71) = 88.603% kept HA THR 11 - HA LEU 57 25.000% * 7.3678% (0.52 1.00 1.89 1.22) = 7.368% kept HA MET 46 - HA LEU 57 25.000% * 3.0137% (0.31 1.00 1.32 2.27) = 3.014% kept HA LEU 7 - HA LEU 57 25.000% * 1.0154% (0.21 1.00 0.64 0.02) = 1.015% kept Peak 1097 (1.12, 2.19, 39.93 ppm): 9 chemical-shift based assignments, quality = 0.817, support = 5.8, residual support = 123.4: O T HB3 LEU 68 - HB2 LEU 68 11.111% * 96.3490% (0.84 10.0 10.00 5.97 128.03) = 96.349% kept QG2 THR 10 - HB2 LEU 68 11.111% * 3.1138% (0.31 1.0 1.00 1.74 1.56) = 3.114% kept HB3 LYS+ 20 - HB2 LEU 68 11.111% * 0.1072% (0.93 1.0 1.00 0.02 0.41) = 0.107% QG2 THR 2 - HB2 LEU 68 11.111% * 0.1053% (0.92 1.0 1.00 0.02 0.02) = 0.105% QG2 THR 14 - HB2 LEU 68 11.111% * 0.1037% (0.90 1.0 1.00 0.02 0.02) = 0.104% HG3 ARG+ 78 - HB2 LEU 68 11.111% * 0.0963% (0.84 1.0 1.00 0.02 0.02) = 0.096% HG3 LYS+ 20 - HB2 LEU 68 11.111% * 0.0565% (0.49 1.0 1.00 0.02 0.41) = 0.057% QG2 THR 11 - HB2 LEU 68 11.111% * 0.0442% (0.38 1.0 1.00 0.02 0.44) = 0.044% HG3 LYS+ 32 - HB2 LEU 68 11.111% * 0.0239% (0.21 1.0 1.00 0.02 0.02) = 0.024% Peak 1098 (1.60, 1.13, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.682, support = 1.11, residual support = 1.82: QG2 THR 10 - HB3 LEU 68 8.333% * 20.1816% (0.68 1.00 1.84 1.56) = 20.182% kept T HB VAL 73 - HB3 LEU 68 8.333% * 20.0883% (0.26 10.00 0.48 1.53) = 20.088% kept HB3 GLN 49 - HB3 LEU 68 8.333% * 17.0251% (0.90 1.00 1.18 0.54) = 17.025% kept HB3 LYS+ 58 - HB3 LEU 68 8.333% * 16.9937% (0.81 1.00 1.31 1.31) = 16.994% kept QD LYS+ 66 - HB3 LEU 68 8.333% * 14.9907% (0.92 1.00 1.02 5.42) = 14.991% kept QD LYS+ 58 - HB3 LEU 68 8.333% * 5.5395% (0.38 1.00 0.90 1.31) = 5.540% kept HB3 LEU 37 - HB3 LEU 68 8.333% * 4.5887% (0.90 1.00 0.32 0.02) = 4.589% kept HB2 LEU 57 - HB3 LEU 68 8.333% * 0.1810% (0.57 1.00 0.02 0.02) = 0.181% QB ARG+ 115 - HB3 LEU 68 8.333% * 0.1570% (0.49 1.00 0.02 0.02) = 0.157% HG2 ARG+ 47 - HB3 LEU 68 8.333% * 0.1338% (0.42 1.00 0.02 0.02) = 0.134% HG3 LYS+ 34 - HB3 LEU 68 8.333% * 0.0744% (0.23 1.00 0.02 0.02) = 0.074% HD3 LYS+ 34 - HB3 LEU 68 8.333% * 0.0461% (0.14 1.00 0.02 0.02) = 0.046% Peak 1099 (1.60, 2.19, 39.93 ppm): 12 chemical-shift based assignments, quality = 0.745, support = 1.17, residual support = 1.84: QG2 THR 10 - HB2 LEU 68 8.333% * 24.3316% (0.68 1.74 1.56) = 24.332% kept HB3 LYS+ 58 - HB2 LEU 68 8.333% * 19.5248% (0.81 1.18 1.31) = 19.525% kept HB3 GLN 49 - HB2 LEU 68 8.333% * 19.1054% (0.90 1.04 0.54) = 19.105% kept QD LYS+ 66 - HB2 LEU 68 8.333% * 16.6530% (0.92 0.89 5.42) = 16.653% kept HB VAL 73 - HB2 LEU 68 8.333% * 7.0368% (0.26 1.33 1.53) = 7.037% kept QD LYS+ 58 - HB2 LEU 68 8.333% * 6.7840% (0.38 0.87 1.31) = 6.784% kept HB3 LEU 37 - HB2 LEU 68 8.333% * 4.9096% (0.90 0.27 0.02) = 4.910% kept HB2 LEU 57 - HB2 LEU 68 8.333% * 1.1306% (0.57 0.10 0.02) = 1.131% kept QB ARG+ 115 - HB2 LEU 68 8.333% * 0.2001% (0.49 0.02 0.02) = 0.200% HG2 ARG+ 47 - HB2 LEU 68 8.333% * 0.1705% (0.42 0.02 0.02) = 0.171% HG3 LYS+ 34 - HB2 LEU 68 8.333% * 0.0948% (0.23 0.02 0.02) = 0.095% HD3 LYS+ 34 - HB2 LEU 68 8.333% * 0.0587% (0.14 0.02 0.02) = 0.059% Peak 1100 (1.60, 2.19, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.479, support = 1.14, residual support = 1.9: HB3 GLN 49 - HG LEU 68 8.333% * 22.9411% (0.59 1.18 0.54) = 22.941% kept QG2 THR 10 - HG LEU 68 8.333% * 22.1980% (0.45 1.50 1.56) = 22.198% kept HB3 LYS+ 58 - HG LEU 68 8.333% * 19.6193% (0.53 1.12 1.31) = 19.619% kept QD LYS+ 66 - HG LEU 68 8.333% * 17.7030% (0.60 0.89 5.42) = 17.703% kept HB VAL 73 - HG LEU 68 8.333% * 7.7069% (0.17 1.37 1.53) = 7.707% kept QD LYS+ 58 - HG LEU 68 8.333% * 6.8736% (0.25 0.83 1.31) = 6.874% kept HB2 LEU 57 - HG LEU 68 8.333% * 1.2305% (0.37 0.10 0.02) = 1.231% kept HG3 LYS+ 34 - HG LEU 68 8.333% * 0.5825% (0.15 0.12 0.02) = 0.583% HB3 LEU 37 - HG LEU 68 8.333% * 0.3904% (0.59 0.02 0.02) = 0.390% HD3 LYS+ 34 - HG LEU 68 8.333% * 0.3605% (0.09 0.12 0.02) = 0.360% QB ARG+ 115 - HG LEU 68 8.333% * 0.2128% (0.32 0.02 0.02) = 0.213% HG2 ARG+ 47 - HG LEU 68 8.333% * 0.1814% (0.27 0.02 0.02) = 0.181% Peak 1102 (6.43, 2.19, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.714, support = 4.81, residual support = 34.2: T QE TYR 5 - HB2 LEU 68 100.000% *100.0000% (0.71 10.00 4.81 34.20) = 100.000% kept Peak 1103 (6.70, 2.19, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.525, support = 4.88, residual support = 33.7: T QD TYR 5 - HB2 LEU 68 50.000% * 98.5275% (0.53 10.00 4.94 34.20) = 98.527% kept QD PHE 51 - HB2 LEU 68 50.000% * 1.4725% (0.26 1.00 0.61 0.02) = 1.473% kept Peak 1105 (6.43, 1.13, 39.93 ppm): 1 chemical-shift based assignment, quality = 0.714, support = 4.86, residual support = 34.2: T QE TYR 5 - HB3 LEU 68 100.000% *100.0000% (0.71 10.00 4.86 34.20) = 100.000% kept Peak 1106 (6.70, 1.13, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.742, support = 4.84, residual support = 33.5: T QD TYR 5 - HB3 LEU 68 50.000% * 98.0132% (0.75 10.00 4.93 34.20) = 98.013% kept QD PHE 51 - HB3 LEU 68 50.000% * 1.9868% (0.45 1.00 0.67 0.02) = 1.987% kept Peak 1107 (8.47, 1.13, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.48, support = 5.53, residual support = 64.0: HN LYS+ 69 - HB3 LEU 68 20.000% * 45.6934% (0.60 1.0 6.48 32.73) = 45.693% kept O HN LEU 68 - HB3 LEU 68 20.000% * 38.1863% (0.16 10.0 6.22 128.03) = 38.186% kept HN GLU- 89 - HB3 LEU 68 20.000% * 14.2314% (0.93 1.0 1.31 1.18) = 14.231% kept HN ASP- 15 - HB3 LEU 68 20.000% * 1.8457% (0.49 1.0 0.32 0.02) = 1.846% kept HN GLU- 60 - HB3 LEU 68 20.000% * 0.0432% (0.18 1.0 0.02 0.02) = 0.043% Peak 1108 (8.46, 2.19, 39.93 ppm): 3 chemical-shift based assignments, quality = 0.84, support = 5.84, residual support = 26.9: HN LYS+ 69 - HB2 LEU 68 33.333% * 81.6041% (0.84 6.82 32.73) = 81.604% kept HN GLU- 89 - HB2 LEU 68 33.333% * 18.1823% (0.86 1.48 1.18) = 18.182% kept HN ASP- 15 - HB2 LEU 68 33.333% * 0.2136% (0.75 0.02 0.02) = 0.214% Peak 1109 (8.47, 3.87, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.283, support = 5.77, residual support = 72.8: O HN LEU 68 - HA LEU 68 16.667% * 45.1828% (0.26 10.0 5.81 128.03) = 45.183% kept O HN LYS+ 69 - HA LEU 68 16.667% * 45.1828% (0.26 10.0 6.65 32.73) = 45.183% kept HN GLU- 89 - HA LEU 68 16.667% * 8.0212% (0.60 1.0 1.54 1.18) = 8.021% kept HN ASN 12 - HA LEU 68 16.667% * 1.5302% (0.15 1.0 1.14 4.76) = 1.530% kept HN GLU- 60 - HA LEU 68 16.667% * 0.0495% (0.28 1.0 0.02 0.02) = 0.049% HN ASP- 15 - HA LEU 68 16.667% * 0.0335% (0.19 1.0 0.02 0.02) = 0.033% Peak 1111 (8.48, 0.85, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.266, support = 3.34, residual support = 11.2: HN LEU 68 - QD1 LEU 50 16.667% * 44.8872% (0.30 3.87 21.80) = 44.887% kept HN GLU- 60 - QD1 LEU 50 16.667% * 32.0354% (0.32 2.59 3.25) = 32.035% kept HN LYS+ 69 - QD1 LEU 50 16.667% * 16.8315% (0.10 4.45 2.38) = 16.831% kept HN ASN 12 - QD1 LEU 50 16.667% * 3.3936% (0.20 0.43 0.11) = 3.394% kept HN GLU- 89 - QD1 LEU 50 16.667% * 2.8006% (0.32 0.23 0.02) = 2.801% kept HN ASP- 15 - QD1 LEU 50 16.667% * 0.0517% (0.07 0.02 0.02) = 0.052% Peak 1112 (8.49, 2.19, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.491, support = 5.1, residual support = 100.0: HN LEU 68 - HG LEU 68 25.000% * 77.5396% (0.53 6.20 128.03) = 77.540% kept HN ASN 12 - HG LEU 68 25.000% * 13.4776% (0.42 1.36 4.76) = 13.478% kept HN GLU- 89 - HG LEU 68 25.000% * 7.6356% (0.23 1.41 1.18) = 7.636% kept HN GLU- 60 - HG LEU 68 25.000% * 1.3472% (0.55 0.10 0.02) = 1.347% kept Peak 1113 (8.48, 0.59, 62.58 ppm): 6 chemical-shift based assignments, quality = 0.508, support = 6.09, residual support = 88.2: HN LEU 68 - QD2 LEU 68 16.667% * 62.9423% (0.61 6.84 128.03) = 62.942% kept HN LYS+ 69 - QD2 LEU 68 16.667% * 22.2272% (0.20 7.41 32.73) = 22.227% kept HN GLU- 89 - QD2 LEU 68 16.667% * 9.2883% (0.65 0.95 1.18) = 9.288% kept HN ASN 12 - QD2 LEU 68 16.667% * 5.3050% (0.41 0.85 4.76) = 5.305% kept HN GLU- 60 - QD2 LEU 68 16.667% * 0.1962% (0.65 0.02 0.02) = 0.196% HN ASP- 15 - QD2 LEU 68 16.667% * 0.0410% (0.14 0.02 0.02) = 0.041% Peak 1114 (3.58, 2.19, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.755, support = 3.98, residual support = 18.7: T HA ALA 24 - HB2 LEU 68 25.000% * 90.2595% (0.78 10.00 4.18 20.11) = 90.260% kept HA2 GLY 25 - HB2 LEU 68 25.000% * 7.9150% (0.53 1.00 2.59 7.08) = 7.915% kept HD3 PRO 17 - HB2 LEU 68 25.000% * 1.2513% (0.71 1.00 0.30 0.14) = 1.251% kept HA LYS+ 32 - HB2 LEU 68 25.000% * 0.5741% (0.29 1.00 0.34 0.02) = 0.574% Peak 1115 (3.59, 1.13, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.858, support = 5.3, residual support = 18.3: T HA ALA 24 - HB3 LEU 68 25.000% * 88.6175% (0.90 10.00 5.66 20.11) = 88.618% kept HA2 GLY 25 - HB3 LEU 68 25.000% * 6.5059% (0.35 1.00 3.78 7.08) = 6.506% kept HD3 PRO 17 - HB3 LEU 68 25.000% * 4.2067% (0.86 1.00 0.99 0.14) = 4.207% kept HA LYS+ 32 - HB3 LEU 68 25.000% * 0.6699% (0.45 1.00 0.30 0.02) = 0.670% Peak 1116 (4.36, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1117 (4.66, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1118 (5.30, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1119 (8.47, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1120 (8.67, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1121 (3.88, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1122 (3.56, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1123 (3.56, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1124 (4.07, 3.88, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1125 (4.08, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1126 (4.66, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1127 (5.30, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1128 (8.48, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1129 (8.67, 4.36, 24.39 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1130 (8.48, 4.66, 56.43 ppm): 5 chemical-shift based assignments, quality = 0.567, support = 4.55, residual support = 26.2: O HN LEU 68 - HA SER 67 20.000% * 93.9625% (0.59 10.0 4.69 27.19) = 93.962% kept HN LYS+ 69 - HA SER 67 20.000% * 3.4581% (0.11 1.0 3.95 17.49) = 3.458% kept HN ASN 12 - HA SER 67 20.000% * 1.3389% (0.43 1.0 0.39 0.02) = 1.339% kept HN GLU- 89 - HA SER 67 20.000% * 1.1417% (0.43 1.0 0.34 0.02) = 1.142% kept HN GLU- 60 - HA SER 67 20.000% * 0.0989% (0.62 1.0 0.02 0.02) = 0.099% Peak 1131 (8.69, 4.66, 56.43 ppm): 2 chemical-shift based assignments, quality = 0.73, support = 5.29, residual support = 19.0: O HN SER 67 - HA SER 67 50.000% * 96.2304% (0.73 10.0 5.47 19.74) = 96.230% kept HN ALA 81 - HA SER 67 50.000% * 3.7696% (0.81 1.0 0.70 0.54) = 3.770% kept Peak 1132 (1.98, 2.19, 26.01 ppm): 9 chemical-shift based assignments, quality = 0.425, support = 0.281, residual support = 2.42: T HG3 PRO 23 - HG LEU 68 11.111% * 52.2780% (0.47 10.00 0.34 0.15) = 52.278% kept T HB3 MET 26 - HG LEU 68 11.111% * 24.1085% (0.27 10.00 0.27 9.33) = 24.108% kept T HB3 GLU- 36 - HG LEU 68 11.111% * 13.0817% (0.47 10.00 0.08 0.63) = 13.082% kept HG2 PRO 17 - HG LEU 68 11.111% * 6.4626% (0.55 1.00 0.36 0.14) = 6.463% kept HB2 LYS+ 33 - HG LEU 68 11.111% * 3.3373% (0.58 1.00 0.17 0.02) = 3.337% kept HB ILE 9 - HG LEU 68 11.111% * 0.3223% (0.09 1.00 0.10 0.02) = 0.322% HB2 MET 46 - HG LEU 68 11.111% * 0.1814% (0.27 1.00 0.02 0.02) = 0.181% HB2 GLU- 19 - HG LEU 68 11.111% * 0.1380% (0.21 1.00 0.02 0.02) = 0.138% QG MET 102 - HG LEU 68 11.111% * 0.0901% (0.14 1.00 0.02 0.02) = 0.090% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1133 (1.84, 2.19, 26.01 ppm): 13 chemical-shift based assignments, quality = 0.355, support = 1.08, residual support = 10.7: HB2 LYS+ 69 - HG LEU 68 7.692% * 19.4641% (0.12 2.90 32.73) = 19.464% kept HB2 LEU 50 - HG LEU 68 7.692% * 18.5744% (0.56 0.59 21.80) = 18.574% kept HG3 PRO 17 - HG LEU 68 7.692% * 17.1166% (0.49 0.63 0.14) = 17.117% kept HG2 LYS+ 32 - HG LEU 68 7.692% * 11.0632% (0.51 0.39 0.02) = 11.063% kept QB LYS+ 32 - HG LEU 68 7.692% * 11.0632% (0.51 0.39 0.02) = 11.063% kept QG2 THR 10 - HG LEU 68 7.692% * 7.5360% (0.09 1.50 1.56) = 7.536% kept HB3 LYS+ 58 - HG LEU 68 7.692% * 7.2447% (0.12 1.12 1.31) = 7.245% kept HB2 LYS+ 58 - HG LEU 68 7.692% * 4.8150% (0.27 0.32 1.31) = 4.815% kept QB GLU- 60 - HG LEU 68 7.692% * 1.8315% (0.14 0.24 0.02) = 1.831% kept HB VAL 82 - HG LEU 68 7.692% * 0.5657% (0.51 0.02 0.02) = 0.566% HB2 LEU 35 - HG LEU 68 7.692% * 0.2784% (0.25 0.02 1.00) = 0.278% HG LEU 35 - HG LEU 68 7.692% * 0.2784% (0.25 0.02 1.00) = 0.278% HB3 MET 46 - HG LEU 68 7.692% * 0.1689% (0.15 0.02 0.02) = 0.169% Peak 1134 (8.11, 4.21, 62.25 ppm): 7 chemical-shift based assignments, quality = 0.654, support = 2.75, residual support = 8.3: O HN THR 2 - HA THR 2 14.286% * 94.2992% (0.67 10.0 2.85 8.77) = 94.299% kept HN GLY 25 - HA THR 2 14.286% * 3.0422% (0.28 1.0 1.57 0.27) = 3.042% kept HN THR 106 - HA THR 2 14.286% * 2.4107% (0.60 1.0 0.57 0.70) = 2.411% kept HN LYS+ 119 - HA THR 2 14.286% * 0.0924% (0.66 1.0 0.02 0.02) = 0.092% HN GLU- 8 - HA THR 2 14.286% * 0.0721% (0.51 1.0 0.02 0.02) = 0.072% HN LEU 71 - HA THR 2 14.286% * 0.0648% (0.46 1.0 0.02 0.02) = 0.065% HN ASP- 54 - HA THR 2 14.286% * 0.0187% (0.13 1.0 0.02 0.02) = 0.019% Peak 1135 (1.76, 4.21, 62.25 ppm): 12 chemical-shift based assignments, quality = 0.182, support = 2.75, residual support = 13.4: T QB GLU- 3 - HA THR 2 8.333% * 97.6627% (0.19 10.00 2.81 13.77) = 97.663% kept QD1 LEU 71 - HA THR 2 8.333% * 0.3047% (0.58 1.00 0.02 0.02) = 0.305% QB LYS+ 109 - HA THR 2 8.333% * 0.2934% (0.56 1.00 0.02 0.02) = 0.293% QB ARG+ 78 - HA THR 2 8.333% * 0.2813% (0.54 1.00 0.02 0.34) = 0.281% HB2 LEU 61 - HA THR 2 8.333% * 0.2684% (0.51 1.00 0.02 0.02) = 0.268% HB3 LYS+ 58 - HA THR 2 8.333% * 0.2008% (0.38 1.00 0.02 0.02) = 0.201% HB3 LEU 71 - HA THR 2 8.333% * 0.1989% (0.38 1.00 0.02 0.02) = 0.199% HD2 LYS+ 20 - HA THR 2 8.333% * 0.1989% (0.38 1.00 0.02 0.02) = 0.199% HD2 LYS+ 34 - HA THR 2 8.333% * 0.1848% (0.35 1.00 0.02 0.02) = 0.185% HB3 LYS+ 66 - HA THR 2 8.333% * 0.1848% (0.35 1.00 0.02 0.02) = 0.185% HB2 LEU 37 - HA THR 2 8.333% * 0.1198% (0.23 1.00 0.02 0.02) = 0.120% QG2 THR 10 - HA THR 2 8.333% * 0.1016% (0.19 1.00 0.02 0.14) = 0.102% Peak 1137 (4.76, 4.21, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1138 (8.34, 4.21, 62.25 ppm): 11 chemical-shift based assignments, quality = 0.66, support = 2.93, residual support = 13.3: O HN GLU- 3 - HA THR 2 9.091% * 96.1092% (0.67 10.0 3.04 13.77) = 96.109% kept HN ASP- 105 - HA THR 2 9.091% * 2.1634% (0.65 1.0 0.47 0.38) = 2.163% kept HN GLN 56 - HA THR 2 9.091% * 1.2101% (0.33 1.0 0.52 1.32) = 1.210% kept HN ASN 88 - HA THR 2 9.091% * 0.0930% (0.65 1.0 0.02 0.02) = 0.093% HN ASP- 112 - HA THR 2 9.091% * 0.0911% (0.63 1.0 0.02 0.02) = 0.091% HN GLU- 101 - HA THR 2 9.091% * 0.0911% (0.63 1.0 0.02 0.02) = 0.091% HN ASP- 83 - HA THR 2 9.091% * 0.0911% (0.63 1.0 0.02 0.02) = 0.091% HN THR 11 - HA THR 2 9.091% * 0.0699% (0.49 1.0 0.02 0.02) = 0.070% HN LEU 28 - HA THR 2 9.091% * 0.0329% (0.23 1.0 0.02 0.02) = 0.033% HN VAL 39 - HA THR 2 9.091% * 0.0268% (0.19 1.0 0.02 0.02) = 0.027% HN ASP- 104 - HA THR 2 9.091% * 0.0214% (0.15 1.0 0.02 0.02) = 0.021% Peak 1141 (0.83, 4.22, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1142 (4.76, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1143 (8.64, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1144 (8.20, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1145 (8.35, 1.14, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1146 (1.11, 4.21, 62.25 ppm): 9 chemical-shift based assignments, quality = 0.483, support = 1.63, residual support = 8.36: O QG2 THR 2 - HA THR 2 11.111% * 95.2451% (0.49 10.0 1.69 8.77) = 95.245% kept HB3 LYS+ 20 - HA THR 2 11.111% * 2.3405% (0.58 1.0 0.35 0.02) = 2.340% kept HG3 ARG+ 78 - HA THR 2 11.111% * 1.8373% (0.38 1.0 0.42 0.34) = 1.837% kept HG3 LYS+ 20 - HA THR 2 11.111% * 0.1345% (0.58 1.0 0.02 0.02) = 0.135% QG2 THR 11 - HA THR 2 11.111% * 0.1185% (0.51 1.0 0.02 0.02) = 0.119% QG2 THR 14 - HA THR 2 11.111% * 0.1065% (0.46 1.0 0.02 0.02) = 0.107% HB3 LEU 68 - HA THR 2 11.111% * 0.0878% (0.38 1.0 0.02 0.02) = 0.088% HG3 LYS+ 32 - HA THR 2 11.111% * 0.0816% (0.35 1.0 0.02 0.02) = 0.082% QG2 THR 10 - HA THR 2 11.111% * 0.0483% (0.21 1.0 0.02 0.14) = 0.048% Peak 1147 (1.02, 4.21, 28.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1148 (4.22, 4.22, 56.75 ppm): 2 diagonal assignments: * HA GLU- 3 - HA GLU- 3 (0.85) kept HA GLU- 101 - HA GLU- 101 (0.09) kept Peak 1149 (8.35, 4.22, 56.75 ppm): 24 chemical-shift based assignments, quality = 0.723, support = 3.83, residual support = 23.5: O HN GLU- 3 - HA GLU- 3 4.167% * 76.5745% (0.89 10.0 4.10 27.87) = 76.574% kept O HN VAL 4 - HA GLU- 3 4.167% * 10.7383% (0.12 10.0 3.21 9.66) = 10.738% kept O HN GLU- 101 - HA GLU- 101 4.167% * 9.7258% (0.11 10.0 3.38 11.52) = 9.726% kept HN THR 11 - HA GLU- 3 4.167% * 2.0334% (0.83 1.0 0.57 0.02) = 2.033% kept HN ASP- 105 - HA GLU- 3 4.167% * 0.4955% (0.92 1.0 0.13 0.02) = 0.495% HN ASN 88 - HA GLU- 3 4.167% * 0.0792% (0.92 1.0 0.02 0.02) = 0.079% HN ASP- 83 - HA GLU- 3 4.167% * 0.0635% (0.74 1.0 0.02 0.02) = 0.064% HN ASP- 112 - HA GLU- 3 4.167% * 0.0635% (0.74 1.0 0.02 0.02) = 0.064% HN GLU- 101 - HA GLU- 3 4.167% * 0.0635% (0.74 1.0 0.02 0.02) = 0.064% HN ASP- 104 - HA GLU- 3 4.167% * 0.0298% (0.35 1.0 0.02 0.02) = 0.030% HN GLN 56 - HA GLU- 3 4.167% * 0.0245% (0.28 1.0 0.02 0.02) = 0.024% HN LEU 28 - HA GLU- 3 4.167% * 0.0157% (0.18 1.0 0.02 0.02) = 0.016% HN VAL 39 - HA GLU- 3 4.167% * 0.0122% (0.14 1.0 0.02 0.02) = 0.012% HN ASN 88 - HA GLU- 101 4.167% * 0.0121% (0.14 1.0 0.02 0.02) = 0.012% HN ASP- 105 - HA GLU- 101 4.167% * 0.0121% (0.14 1.0 0.02 0.02) = 0.012% HN GLU- 3 - HA GLU- 101 4.167% * 0.0117% (0.14 1.0 0.02 0.02) = 0.012% HN THR 11 - HA GLU- 101 4.167% * 0.0109% (0.13 1.0 0.02 0.02) = 0.011% HN ASP- 83 - HA GLU- 101 4.167% * 0.0097% (0.11 1.0 0.02 0.02) = 0.010% HN ASP- 112 - HA GLU- 101 4.167% * 0.0097% (0.11 1.0 0.02 0.02) = 0.010% HN ASP- 104 - HA GLU- 101 4.167% * 0.0046% (0.05 1.0 0.02 0.02) = 0.005% HN GLN 56 - HA GLU- 101 4.167% * 0.0037% (0.04 1.0 0.02 0.02) = 0.004% HN LEU 28 - HA GLU- 101 4.167% * 0.0024% (0.03 1.0 0.02 0.02) = 0.002% HN VAL 39 - HA GLU- 101 4.167% * 0.0019% (0.02 1.0 0.02 0.02) = 0.002% HN VAL 4 - HA GLU- 101 4.167% * 0.0016% (0.02 1.0 0.02 0.02) = 0.002% Peak 1150 (4.21, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.63, support = 2.86, residual support = 18.6: T HA THR 2 - QB GLU- 3 10.000% * 54.5218% (0.71 1.0 10.00 2.81 13.77) = 54.522% kept O T HA GLU- 3 - QB GLU- 3 10.000% * 36.5471% (0.48 10.0 10.00 3.32 27.87) = 36.547% kept HB THR 2 - QB GLU- 3 10.000% * 6.2257% (0.97 1.0 1.00 1.67 13.77) = 6.226% kept T HA GLU- 101 - QB GLU- 3 10.000% * 2.3712% (0.22 1.0 10.00 0.28 0.02) = 2.371% kept HA LYS+ 92 - QB GLU- 3 10.000% * 0.0744% (0.97 1.0 1.00 0.02 0.02) = 0.074% HA LYS+ 99 - QB GLU- 3 10.000% * 0.0744% (0.97 1.0 1.00 0.02 0.02) = 0.074% HB THR 85 - QB GLU- 3 10.000% * 0.0574% (0.75 1.0 1.00 0.02 0.02) = 0.057% HA1 GLY 76 - QB GLU- 3 10.000% * 0.0516% (0.67 1.0 1.00 0.02 0.02) = 0.052% HA ALA 116 - QB GLU- 3 10.000% * 0.0455% (0.60 1.0 1.00 0.02 0.02) = 0.046% HA THR 85 - QB GLU- 3 10.000% * 0.0309% (0.40 1.0 1.00 0.02 0.02) = 0.031% Peak 1151 (0.63, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1152 (0.62, 1.79, 30.54 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 2.58, residual support = 5.62: QB ALA 24 - QB GLU- 3 33.333% * 85.2103% (0.98 2.66 6.33) = 85.210% kept QD1 ILE 48 - QB GLU- 3 33.333% * 12.3479% (0.15 2.50 1.83) = 12.348% kept QD1 LEU 35 - QB GLU- 3 33.333% * 2.4418% (0.30 0.25 0.02) = 2.442% kept Peak 1153 (1.79, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1154 (1.90, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.73, support = 0.133, residual support = 0.0198: HB3 LYS+ 33 - QB GLU- 3 10.000% * 35.1810% (0.82 0.21 0.02) = 35.181% kept QB GLU- 89 - QB GLU- 3 10.000% * 18.8838% (0.75 0.12 0.02) = 18.884% kept QB GLU- 101 - QB GLU- 3 10.000% * 17.0682% (0.88 0.10 0.02) = 17.068% kept HB VAL 39 - QB GLU- 3 10.000% * 10.5777% (0.67 0.08 0.02) = 10.578% kept QB GLU- 98 - QB GLU- 3 10.000% * 8.0901% (0.52 0.08 0.02) = 8.090% kept HB2 LYS+ 69 - QB GLU- 3 10.000% * 3.8464% (0.25 0.08 0.02) = 3.846% kept HB2 LYS+ 66 - QB GLU- 3 10.000% * 2.4174% (0.60 0.02 0.02) = 2.417% kept QB GLU- 94 - QB GLU- 3 10.000% * 1.9400% (0.48 0.02 0.02) = 1.940% kept HB3 GLN 56 - QB GLU- 3 10.000% * 1.1081% (0.27 0.02 0.02) = 1.108% kept QB GLU- 60 - QB GLU- 3 10.000% * 0.8873% (0.22 0.02 0.02) = 0.887% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1155 (2.18, 1.79, 30.54 ppm): 12 chemical-shift based assignments, quality = 0.75, support = 2.43, residual support = 25.7: O HG3 GLU- 3 - QB GLU- 3 8.333% * 45.9600% (0.79 10.0 1.00 3.09 27.87) = 45.960% kept O HG2 GLU- 3 - QB GLU- 3 8.333% * 45.9600% (0.79 10.0 1.00 2.17 27.87) = 45.960% kept T HB ILE 48 - QB GLU- 3 8.333% * 4.8963% (0.56 1.0 10.00 0.30 1.83) = 4.896% kept HB2 GLU- 36 - QB GLU- 3 8.333% * 0.8530% (0.79 1.0 1.00 0.37 0.02) = 0.853% QG GLU- 101 - QB GLU- 3 8.333% * 0.8070% (0.97 1.0 1.00 0.28 0.02) = 0.807% HB2 LEU 68 - QB GLU- 3 8.333% * 0.6645% (0.93 1.0 1.00 0.24 0.02) = 0.665% QG GLU- 89 - QB GLU- 3 8.333% * 0.6320% (0.85 1.0 1.00 0.25 0.02) = 0.632% QG GLU- 98 - QB GLU- 3 8.333% * 0.0574% (0.98 1.0 1.00 0.02 0.02) = 0.057% HG3 GLU- 19 - QB GLU- 3 8.333% * 0.0543% (0.93 1.0 1.00 0.02 0.02) = 0.054% HB2 MET 26 - QB GLU- 3 8.333% * 0.0498% (0.85 1.0 1.00 0.02 0.02) = 0.050% HG LEU 68 - QB GLU- 3 8.333% * 0.0498% (0.85 1.0 1.00 0.02 0.02) = 0.050% HG3 GLU- 36 - QB GLU- 3 8.333% * 0.0160% (0.27 1.0 1.00 0.02 0.02) = 0.016% Peak 1156 (2.18, 4.22, 56.75 ppm): 24 chemical-shift based assignments, quality = 0.662, support = 3.14, residual support = 25.1: O T HG3 GLU- 3 - HA GLU- 3 4.167% * 43.3545% (0.74 10.0 10.00 3.33 27.87) = 43.355% kept O T HG2 GLU- 3 - HA GLU- 3 4.167% * 43.3545% (0.74 10.0 10.00 3.37 27.87) = 43.355% kept O T QG GLU- 101 - HA GLU- 101 4.167% * 8.2147% (0.14 10.0 10.00 2.52 11.52) = 8.215% kept HB ILE 48 - HA GLU- 3 4.167% * 1.9236% (0.52 1.0 1.00 1.26 1.83) = 1.924% kept T QG GLU- 98 - HA GLU- 3 4.167% * 0.5414% (0.92 1.0 10.00 0.02 0.02) = 0.541% T QG GLU- 101 - HA GLU- 3 4.167% * 0.5366% (0.91 1.0 10.00 0.02 0.02) = 0.537% T HG3 GLU- 19 - HA GLU- 3 4.167% * 0.5122% (0.87 1.0 10.00 0.02 0.02) = 0.512% T QG GLU- 89 - HA GLU- 3 4.167% * 0.4697% (0.80 1.0 10.00 0.02 0.02) = 0.470% T HB2 MET 26 - HA GLU- 3 4.167% * 0.4697% (0.80 1.0 10.00 0.02 0.02) = 0.470% T QG GLU- 98 - HA GLU- 101 4.167% * 0.0829% (0.14 1.0 10.00 0.02 0.02) = 0.083% T HG3 GLU- 19 - HA GLU- 101 4.167% * 0.0784% (0.13 1.0 10.00 0.02 0.02) = 0.078% T HB2 MET 26 - HA GLU- 101 4.167% * 0.0719% (0.12 1.0 10.00 0.02 0.02) = 0.072% T QG GLU- 89 - HA GLU- 101 4.167% * 0.0719% (0.12 1.0 10.00 0.02 0.02) = 0.072% T HG2 GLU- 3 - HA GLU- 101 4.167% * 0.0664% (0.11 1.0 10.00 0.02 0.02) = 0.066% T HG3 GLU- 3 - HA GLU- 101 4.167% * 0.0664% (0.11 1.0 10.00 0.02 0.02) = 0.066% HB2 LEU 68 - HA GLU- 3 4.167% * 0.0512% (0.87 1.0 1.00 0.02 0.02) = 0.051% HG LEU 68 - HA GLU- 3 4.167% * 0.0470% (0.80 1.0 1.00 0.02 0.02) = 0.047% HB2 GLU- 36 - HA GLU- 3 4.167% * 0.0434% (0.74 1.0 1.00 0.02 0.02) = 0.043% HG3 GLU- 36 - HA GLU- 3 4.167% * 0.0151% (0.26 1.0 1.00 0.02 0.02) = 0.015% HB2 LEU 68 - HA GLU- 101 4.167% * 0.0078% (0.13 1.0 1.00 0.02 0.02) = 0.008% HG LEU 68 - HA GLU- 101 4.167% * 0.0072% (0.12 1.0 1.00 0.02 0.02) = 0.007% HB2 GLU- 36 - HA GLU- 101 4.167% * 0.0066% (0.11 1.0 1.00 0.02 0.02) = 0.007% HB ILE 48 - HA GLU- 101 4.167% * 0.0047% (0.08 1.0 1.00 0.02 0.02) = 0.005% HG3 GLU- 36 - HA GLU- 101 4.167% * 0.0023% (0.04 1.0 1.00 0.02 0.02) = 0.002% Peak 1157 (1.79, 4.22, 56.75 ppm): 12 chemical-shift based assignments, quality = 0.917, support = 3.3, residual support = 27.7: O T QB GLU- 3 - HA GLU- 3 8.333% * 99.4890% (0.92 10.0 10.00 3.32 27.87) = 99.489% kept T QB GLU- 3 - HA GLU- 101 8.333% * 0.1523% (0.14 1.0 10.00 0.02 0.02) = 0.152% HB3 LYS+ 66 - HA GLU- 3 8.333% * 0.0892% (0.83 1.0 1.00 0.02 0.02) = 0.089% HD2 LYS+ 20 - HA GLU- 3 8.333% * 0.0863% (0.80 1.0 1.00 0.02 0.13) = 0.086% HB2 LEU 61 - HA GLU- 3 8.333% * 0.0683% (0.63 1.0 1.00 0.02 0.02) = 0.068% HB3 LYS+ 58 - HA GLU- 3 8.333% * 0.0434% (0.40 1.0 1.00 0.02 0.02) = 0.043% QG2 THR 10 - HA GLU- 3 8.333% * 0.0239% (0.22 1.0 1.00 0.02 0.10) = 0.024% HB3 LYS+ 66 - HA GLU- 101 8.333% * 0.0137% (0.13 1.0 1.00 0.02 0.02) = 0.014% HD2 LYS+ 20 - HA GLU- 101 8.333% * 0.0132% (0.12 1.0 1.00 0.02 0.02) = 0.013% HB2 LEU 61 - HA GLU- 101 8.333% * 0.0105% (0.10 1.0 1.00 0.02 0.02) = 0.010% HB3 LYS+ 58 - HA GLU- 101 8.333% * 0.0066% (0.06 1.0 1.00 0.02 0.02) = 0.007% QG2 THR 10 - HA GLU- 101 8.333% * 0.0037% (0.03 1.0 1.00 0.02 0.02) = 0.004% Peak 1158 (1.90, 4.22, 56.75 ppm): 20 chemical-shift based assignments, quality = 0.407, support = 1.77, residual support = 5.98: O QB GLU- 101 - HA GLU- 101 5.000% * 51.8679% (0.13 10.0 2.79 11.52) = 51.868% kept HB3 LYS+ 33 - HA GLU- 3 5.000% * 14.3040% (0.77 1.0 0.91 0.02) = 14.304% kept QB GLU- 101 - HA GLU- 3 5.000% * 11.4053% (0.83 1.0 0.67 0.02) = 11.405% kept QB GLU- 89 - HA GLU- 3 5.000% * 10.4849% (0.70 1.0 0.73 0.02) = 10.485% kept HB2 LYS+ 66 - HA GLU- 3 5.000% * 5.5141% (0.56 1.0 0.48 0.02) = 5.514% kept HB VAL 39 - HA GLU- 3 5.000% * 3.2226% (0.63 1.0 0.25 0.02) = 3.223% kept QB GLU- 98 - HA GLU- 3 5.000% * 2.4647% (0.49 1.0 0.25 0.02) = 2.465% kept QB GLU- 94 - HA GLU- 3 5.000% * 0.1839% (0.45 1.0 0.02 0.02) = 0.184% HB3 GLN 56 - HA GLU- 3 5.000% * 0.1050% (0.26 1.0 0.02 0.02) = 0.105% HB2 LYS+ 69 - HA GLU- 3 5.000% * 0.0942% (0.23 1.0 0.02 0.02) = 0.094% QB GLU- 60 - HA GLU- 3 5.000% * 0.0841% (0.21 1.0 0.02 0.02) = 0.084% HB3 LYS+ 33 - HA GLU- 101 5.000% * 0.0483% (0.12 1.0 0.02 0.02) = 0.048% QB GLU- 89 - HA GLU- 101 5.000% * 0.0442% (0.11 1.0 0.02 0.02) = 0.044% HB VAL 39 - HA GLU- 101 5.000% * 0.0397% (0.10 1.0 0.02 0.02) = 0.040% HB2 LYS+ 66 - HA GLU- 101 5.000% * 0.0351% (0.09 1.0 0.02 0.02) = 0.035% QB GLU- 98 - HA GLU- 101 5.000% * 0.0304% (0.07 1.0 0.02 0.02) = 0.030% QB GLU- 94 - HA GLU- 101 5.000% * 0.0282% (0.07 1.0 0.02 0.02) = 0.028% HB3 GLN 56 - HA GLU- 101 5.000% * 0.0161% (0.04 1.0 0.02 0.02) = 0.016% HB2 LYS+ 69 - HA GLU- 101 5.000% * 0.0144% (0.04 1.0 0.02 0.02) = 0.014% QB GLU- 60 - HA GLU- 101 5.000% * 0.0129% (0.03 1.0 0.02 0.02) = 0.013% Peak 1159 (0.65, 4.22, 56.75 ppm): 6 chemical-shift based assignments, quality = 0.75, support = 1.44, residual support = 2.4: QD1 ILE 48 - HA GLU- 3 16.667% * 54.7193% (0.92 1.23 1.83) = 54.719% kept QD1 LEU 31 - HA GLU- 3 16.667% * 24.2240% (0.89 0.56 0.36) = 24.224% kept QB ALA 24 - HA GLU- 3 16.667% * 20.7674% (0.14 3.02 6.33) = 20.767% kept QD1 ILE 48 - HA GLU- 101 16.667% * 0.1365% (0.14 0.02 0.02) = 0.136% QD1 LEU 31 - HA GLU- 101 16.667% * 0.1317% (0.14 0.02 0.02) = 0.132% QB ALA 24 - HA GLU- 101 16.667% * 0.0211% (0.02 0.02 0.02) = 0.021% Peak 1160 (8.36, 1.79, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.537, support = 3.72, residual support = 24.9: O HN GLU- 3 - QB GLU- 3 10.000% * 84.2782% (0.56 10.0 3.75 27.87) = 84.278% kept HN VAL 4 - QB GLU- 3 10.000% * 14.2125% (0.48 1.0 3.92 9.66) = 14.213% kept HN ASP- 105 - QB GLU- 3 10.000% * 0.6400% (0.67 1.0 0.13 0.02) = 0.640% HN ASN 88 - QB GLU- 3 10.000% * 0.4105% (0.67 1.0 0.08 0.02) = 0.410% HN THR 11 - QB GLU- 3 10.000% * 0.1408% (0.93 1.0 0.02 0.02) = 0.141% HN ASP- 104 - QB GLU- 3 10.000% * 0.1243% (0.82 1.0 0.02 0.02) = 0.124% HN ASP- 112 - QB GLU- 3 10.000% * 0.0508% (0.34 1.0 0.02 0.02) = 0.051% HN ASP- 83 - QB GLU- 3 10.000% * 0.0508% (0.34 1.0 0.02 0.02) = 0.051% HN GLU- 101 - QB GLU- 3 10.000% * 0.0508% (0.34 1.0 0.02 0.02) = 0.051% HN LEU 50 - QB GLU- 3 10.000% * 0.0414% (0.27 1.0 0.02 0.02) = 0.041% Peak 1161 (8.36, 2.19, 36.37 ppm): 60 chemical-shift based assignments, quality = 0.533, support = 2.66, residual support = 13.0: HN GLU- 3 - HG3 GLU- 3 1.667% * 17.8219% (0.54 4.17 27.87) = 17.822% kept HN GLU- 3 - HG2 GLU- 3 1.667% * 16.3980% (0.54 3.83 27.87) = 16.398% kept HN VAL 4 - HG2 GLU- 3 1.667% * 12.0245% (0.46 3.27 9.66) = 12.024% kept HN VAL 4 - HG3 GLU- 3 1.667% * 10.8524% (0.46 2.95 9.66) = 10.852% kept HN GLU- 101 - QG GLU- 101 1.667% * 7.8806% (0.29 3.40 11.52) = 7.881% kept HN ASN 88 - QG GLU- 89 1.667% * 7.8138% (0.54 1.82 4.37) = 7.814% kept HN THR 11 - HG3 GLU- 3 1.667% * 6.9805% (0.90 0.98 0.02) = 6.980% kept HN THR 11 - HG2 GLU- 3 1.667% * 6.9805% (0.90 0.98 0.02) = 6.980% kept HN THR 11 - QG GLU- 89 1.667% * 3.4838% (0.74 0.59 0.02) = 3.484% kept HN THR 11 - QG GLU- 101 1.667% * 1.7692% (0.81 0.28 0.02) = 1.769% kept HN THR 11 - QG GLU- 98 1.667% * 1.2108% (0.62 0.25 0.02) = 1.211% kept HN VAL 4 - QG GLU- 89 1.667% * 1.1941% (0.38 0.39 0.12) = 1.194% kept HN VAL 4 - QG GLU- 101 1.667% * 0.9980% (0.42 0.30 0.02) = 0.998% HN THR 11 - HG3 GLU- 19 1.667% * 0.9013% (0.17 0.66 0.02) = 0.901% HN ASP- 105 - HG3 GLU- 3 1.667% * 0.6498% (0.65 0.13 0.02) = 0.650% HN ASP- 105 - HG2 GLU- 3 1.667% * 0.6498% (0.65 0.13 0.02) = 0.650% HN ASP- 104 - HG3 GLU- 3 1.667% * 0.1263% (0.79 0.02 0.02) = 0.126% HN ASP- 104 - HG2 GLU- 3 1.667% * 0.1263% (0.79 0.02 0.02) = 0.126% HN ASP- 104 - QG GLU- 101 1.667% * 0.1134% (0.71 0.02 0.02) = 0.113% HN ASP- 104 - QG GLU- 89 1.667% * 0.1045% (0.66 0.02 0.02) = 0.105% HN ASN 88 - HG2 GLU- 3 1.667% * 0.1038% (0.65 0.02 0.02) = 0.104% HN ASN 88 - HG3 GLU- 3 1.667% * 0.1038% (0.65 0.02 0.02) = 0.104% HN ASN 88 - QG GLU- 101 1.667% * 0.0933% (0.59 0.02 0.02) = 0.093% HN ASP- 105 - QG GLU- 101 1.667% * 0.0933% (0.59 0.02 0.02) = 0.093% HN ASP- 104 - QG GLU- 98 1.667% * 0.0870% (0.55 0.02 0.02) = 0.087% HN ASP- 105 - QG GLU- 89 1.667% * 0.0860% (0.54 0.02 0.02) = 0.086% HN GLU- 3 - QG GLU- 101 1.667% * 0.0769% (0.48 0.02 0.02) = 0.077% HN ASN 88 - QG GLU- 98 1.667% * 0.0715% (0.45 0.02 0.02) = 0.072% HN ASP- 105 - QG GLU- 98 1.667% * 0.0715% (0.45 0.02 0.02) = 0.072% HN GLU- 3 - QG GLU- 89 1.667% * 0.0708% (0.45 0.02 0.02) = 0.071% HN GLU- 3 - QG GLU- 98 1.667% * 0.0590% (0.37 0.02 0.02) = 0.059% HN GLU- 101 - HG2 GLU- 3 1.667% * 0.0516% (0.32 0.02 0.02) = 0.052% HN ASP- 83 - HG3 GLU- 3 1.667% * 0.0516% (0.32 0.02 0.02) = 0.052% HN ASP- 83 - HG2 GLU- 3 1.667% * 0.0516% (0.32 0.02 0.02) = 0.052% HN ASP- 112 - HG2 GLU- 3 1.667% * 0.0516% (0.32 0.02 0.02) = 0.052% HN ASP- 112 - HG3 GLU- 3 1.667% * 0.0516% (0.32 0.02 0.02) = 0.052% HN GLU- 101 - HG3 GLU- 3 1.667% * 0.0516% (0.32 0.02 0.02) = 0.052% HN VAL 4 - QG GLU- 98 1.667% * 0.0507% (0.32 0.02 0.02) = 0.051% HN ASP- 112 - QG GLU- 101 1.667% * 0.0463% (0.29 0.02 0.02) = 0.046% HN ASP- 83 - QG GLU- 101 1.667% * 0.0463% (0.29 0.02 0.02) = 0.046% HN ASP- 112 - QG GLU- 89 1.667% * 0.0427% (0.27 0.02 0.02) = 0.043% HN ASP- 83 - QG GLU- 89 1.667% * 0.0427% (0.27 0.02 0.02) = 0.043% HN GLU- 101 - QG GLU- 89 1.667% * 0.0427% (0.27 0.02 0.02) = 0.043% HN LEU 50 - HG3 GLU- 3 1.667% * 0.0420% (0.26 0.02 0.02) = 0.042% HN LEU 50 - HG2 GLU- 3 1.667% * 0.0420% (0.26 0.02 0.02) = 0.042% HN LEU 50 - QG GLU- 101 1.667% * 0.0378% (0.24 0.02 0.02) = 0.038% HN GLU- 101 - QG GLU- 98 1.667% * 0.0355% (0.22 0.02 0.02) = 0.036% HN ASP- 83 - QG GLU- 98 1.667% * 0.0355% (0.22 0.02 0.02) = 0.036% HN ASP- 112 - QG GLU- 98 1.667% * 0.0355% (0.22 0.02 0.02) = 0.036% HN LEU 50 - QG GLU- 89 1.667% * 0.0348% (0.22 0.02 0.02) = 0.035% HN LEU 50 - QG GLU- 98 1.667% * 0.0290% (0.18 0.02 0.02) = 0.029% HN ASP- 104 - HG3 GLU- 19 1.667% * 0.0240% (0.15 0.02 0.02) = 0.024% HN ASP- 105 - HG3 GLU- 19 1.667% * 0.0197% (0.12 0.02 0.02) = 0.020% HN ASN 88 - HG3 GLU- 19 1.667% * 0.0197% (0.12 0.02 0.02) = 0.020% HN GLU- 3 - HG3 GLU- 19 1.667% * 0.0163% (0.10 0.02 0.02) = 0.016% HN VAL 4 - HG3 GLU- 19 1.667% * 0.0140% (0.09 0.02 0.02) = 0.014% HN GLU- 101 - HG3 GLU- 19 1.667% * 0.0098% (0.06 0.02 0.02) = 0.010% HN ASP- 83 - HG3 GLU- 19 1.667% * 0.0098% (0.06 0.02 0.02) = 0.010% HN ASP- 112 - HG3 GLU- 19 1.667% * 0.0098% (0.06 0.02 0.02) = 0.010% HN LEU 50 - HG3 GLU- 19 1.667% * 0.0080% (0.05 0.02 0.02) = 0.008% Peak 1162 (8.36, 1.89, 36.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1163 (8.36, 1.69, 35.72 ppm): 10 chemical-shift based assignments, quality = 0.255, support = 3.91, residual support = 20.5: O HN VAL 4 - HB VAL 4 10.000% * 69.5723% (0.22 10.0 4.41 27.39) = 69.572% kept HN THR 11 - HB VAL 4 10.000% * 16.5916% (0.42 1.0 2.45 0.71) = 16.592% kept HN GLU- 3 - HB VAL 4 10.000% * 13.3344% (0.25 1.0 3.30 9.66) = 13.334% kept HN ASP- 104 - HB VAL 4 10.000% * 0.1194% (0.37 1.0 0.02 0.02) = 0.119% HN ASN 88 - HB VAL 4 10.000% * 0.0982% (0.31 1.0 0.02 0.02) = 0.098% HN ASP- 105 - HB VAL 4 10.000% * 0.0982% (0.31 1.0 0.02 0.02) = 0.098% HN ASP- 112 - HB VAL 4 10.000% * 0.0488% (0.15 1.0 0.02 0.02) = 0.049% HN ASP- 83 - HB VAL 4 10.000% * 0.0488% (0.15 1.0 0.02 0.02) = 0.049% HN GLU- 101 - HB VAL 4 10.000% * 0.0488% (0.15 1.0 0.02 0.02) = 0.049% HN LEU 50 - HB VAL 4 10.000% * 0.0397% (0.12 1.0 0.02 0.02) = 0.040% Peak 1164 (8.85, 1.69, 35.72 ppm): 3 chemical-shift based assignments, quality = 0.434, support = 4.09, residual support = 26.2: HN TYR 5 - HB VAL 4 33.333% * 95.9623% (0.44 4.25 27.28) = 95.962% kept HN MET 18 - HB VAL 4 33.333% * 3.8955% (0.36 0.21 0.02) = 3.895% kept HN THR 62 - HB VAL 4 33.333% * 0.1422% (0.14 0.02 0.02) = 0.142% Peak 1165 (8.85, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1166 (8.85, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1167 (8.38, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1168 (8.00, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1169 (4.53, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1170 (4.53, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1171 (4.53, 4.36, 60.31 ppm): 11 chemical-shift based assignments, quality = 0.805, support = 1.72, residual support = 0.753: HA PRO 23 - HA VAL 4 9.091% * 59.9490% (0.87 2.51 1.16) = 59.949% kept HA LYS+ 20 - HA VAL 4 9.091% * 17.6265% (0.83 0.77 0.02) = 17.626% kept HA PHE 91 - HA VAL 4 9.091% * 7.2637% (0.79 0.34 0.70) = 7.264% kept HA SER 45 - HA VAL 4 9.091% * 6.9765% (0.81 0.31 0.02) = 6.976% kept HA TYR 100 - HA VAL 4 9.091% * 3.8797% (0.43 0.33 0.02) = 3.880% kept HA MET 96 - HA VAL 4 9.091% * 3.2994% (0.27 0.44 0.02) = 3.299% kept HA THR 41 - HA VAL 4 9.091% * 0.3306% (0.60 0.02 0.02) = 0.331% HB THR 11 - HA VAL 4 9.091% * 0.2725% (0.50 0.02 0.71) = 0.272% HA ASP- 93 - HA VAL 4 9.091% * 0.1979% (0.36 0.02 0.02) = 0.198% HB THR 10 - HA VAL 4 9.091% * 0.1200% (0.22 0.02 0.71) = 0.120% HA THR 14 - HA VAL 4 9.091% * 0.0843% (0.15 0.02 0.02) = 0.084% Peak 1172 (7.99, 4.36, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.715, support = 4.64, residual support = 11.8: HN ALA 24 - HA VAL 4 25.000% * 74.3168% (0.76 5.82 15.61) = 74.317% kept HN LYS+ 109 - HA VAL 4 25.000% * 15.8203% (0.57 1.66 1.14) = 15.820% kept HN ALA 65 - HA VAL 4 25.000% * 5.2308% (0.88 0.36 0.02) = 5.231% kept HD21 ASN 12 - HA VAL 4 25.000% * 4.6321% (0.33 0.84 0.02) = 4.632% kept Peak 1173 (8.85, 4.36, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.856, support = 4.63, residual support = 27.0: O HN TYR 5 - HA VAL 4 33.333% * 98.8144% (0.86 10.0 4.68 27.28) = 98.814% kept HN MET 18 - HA VAL 4 33.333% * 1.1545% (0.70 1.0 0.29 0.02) = 1.154% kept HN THR 62 - HA VAL 4 33.333% * 0.0311% (0.27 1.0 0.02 0.02) = 0.031% Peak 1174 (8.37, 4.36, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.703, support = 4.77, residual support = 25.4: O HN VAL 4 - HA VAL 4 14.286% * 91.3866% (0.73 10.0 5.05 27.39) = 91.387% kept HN THR 11 - HA VAL 4 14.286% * 4.6442% (0.57 1.0 1.31 0.71) = 4.644% kept HN GLU- 3 - HA VAL 4 14.286% * 3.7188% (0.22 1.0 2.73 9.66) = 3.719% kept HN ASP- 104 - HA VAL 4 14.286% * 0.1094% (0.88 1.0 0.02 0.02) = 0.109% HN LEU 50 - HA VAL 4 14.286% * 0.0664% (0.53 1.0 0.02 0.02) = 0.066% HN ASP- 105 - HA VAL 4 14.286% * 0.0373% (0.30 1.0 0.02 0.02) = 0.037% HN ASN 88 - HA VAL 4 14.286% * 0.0373% (0.30 1.0 0.02 0.02) = 0.037% Peak 1175 (8.37, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1176 (5.38, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1177 (1.30, 1.69, 35.72 ppm): 11 chemical-shift based assignments, quality = 0.377, support = 1.32, residual support = 0.922: HB3 LYS+ 21 - HB VAL 4 9.091% * 33.8074% (0.42 1.83 0.72) = 33.807% kept HG12 ILE 48 - HB VAL 4 9.091% * 21.9004% (0.42 1.19 1.89) = 21.900% kept QG LYS+ 21 - HB VAL 4 9.091% * 18.6752% (0.29 1.48 0.72) = 18.675% kept QG2 THR 10 - HB VAL 4 9.091% * 14.9088% (0.37 0.93 0.71) = 14.909% kept QG LYS+ 92 - HB VAL 4 9.091% * 5.4253% (0.41 0.30 0.02) = 5.425% kept HB3 LEU 31 - HB VAL 4 9.091% * 3.0007% (0.22 0.32 0.80) = 3.001% kept HG2 LYS+ 20 - HB VAL 4 9.091% * 1.9339% (0.18 0.24 0.02) = 1.934% kept HG3 LYS+ 58 - HB VAL 4 9.091% * 0.1333% (0.15 0.02 1.11) = 0.133% QG LYS+ 99 - HB VAL 4 9.091% * 0.0773% (0.09 0.02 0.02) = 0.077% HG13 ILE 79 - HB VAL 4 9.091% * 0.0773% (0.09 0.02 0.59) = 0.077% QB ALA 116 - HB VAL 4 9.091% * 0.0603% (0.07 0.02 0.02) = 0.060% Peak 1178 (1.50, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1179 (1.30, 0.63, 62.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1180 (1.50, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1181 (4.22, 0.71, 61.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1182 (1.51, 1.69, 35.72 ppm): 8 chemical-shift based assignments, quality = 0.357, support = 0.656, residual support = 0.633: QG2 THR 10 - HB VAL 4 12.500% * 36.3543% (0.42 0.93 0.71) = 36.354% kept QD LYS+ 21 - HB VAL 4 12.500% * 26.4059% (0.41 0.68 0.72) = 26.406% kept HB3 LYS+ 58 - HB VAL 4 12.500% * 11.5426% (0.18 0.68 1.11) = 11.543% kept QD LYS+ 32 - HB VAL 4 12.500% * 7.8750% (0.45 0.19 0.02) = 7.875% kept QG LYS+ 33 - HB VAL 4 12.500% * 6.7672% (0.18 0.39 0.80) = 6.767% kept HB3 ARG+ 47 - HB VAL 4 12.500% * 5.7617% (0.24 0.26 0.02) = 5.762% kept HG12 ILE 9 - HB VAL 4 12.500% * 4.7463% (0.32 0.15 0.02) = 4.746% kept QD LYS+ 118 - HB VAL 4 12.500% * 0.5469% (0.29 0.02 0.02) = 0.547% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1183 (0.79, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.667, support = 1.26, residual support = 2.63: QD2 LEU 7 - HA TYR 5 33.333% * 57.1708% (0.73 1.57 4.40) = 57.171% kept QD2 LEU 28 - HA TYR 5 33.333% * 27.4758% (0.73 0.76 0.16) = 27.476% kept QD2 LEU 61 - HA TYR 5 33.333% * 15.3534% (0.30 1.03 0.45) = 15.353% kept Peak 1184 (0.64, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.521, support = 2.17, residual support = 5.73: QD1 ILE 48 - HA TYR 5 33.333% * 51.0200% (0.59 2.32 4.14) = 51.020% kept QD1 LEU 31 - HA TYR 5 33.333% * 40.5631% (0.48 2.29 2.98) = 40.563% kept QB ALA 24 - HA TYR 5 33.333% * 8.4169% (0.33 0.68 28.63) = 8.417% kept Peak 1185 (2.74, 2.59, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.786, support = 4.29, residual support = 103.5: O T HB2 TYR 5 - HB3 TYR 5 50.000% * 99.6633% (0.79 10.0 10.00 4.30 103.80) = 99.663% kept HG2 GLU- 36 - HB3 TYR 5 50.000% * 0.3367% (0.53 1.0 1.00 0.10 0.55) = 0.337% Peak 1186 (2.59, 2.75, 40.57 ppm): 8 chemical-shift based assignments, quality = 0.574, support = 3.91, residual support = 90.3: O T HB3 TYR 5 - HB2 TYR 5 12.500% * 79.7575% (0.59 10.0 10.00 4.30 103.80) = 79.758% kept HB3 ASP- 6 - HB2 TYR 5 12.500% * 9.6778% (0.43 1.0 1.00 3.34 46.82) = 9.678% kept HB3 ASP- 75 - HB2 TYR 5 12.500% * 7.2649% (0.58 1.0 1.00 1.87 39.88) = 7.265% kept HB3 HIS 80 - HB2 TYR 5 12.500% * 3.0656% (0.62 1.0 1.00 0.73 3.18) = 3.066% kept HB3 ASP- 93 - HB2 TYR 5 12.500% * 0.0841% (0.62 1.0 1.00 0.02 0.02) = 0.084% QE LYS+ 99 - HB2 TYR 5 12.500% * 0.0545% (0.40 1.0 1.00 0.02 0.02) = 0.055% QB ASN 29 - HB2 TYR 5 12.500% * 0.0511% (0.38 1.0 1.00 0.02 0.02) = 0.051% QG MET 18 - HB2 TYR 5 12.500% * 0.0444% (0.33 1.0 1.00 0.02 0.70) = 0.044% Peak 1187 (1.65, 2.75, 40.57 ppm): 13 chemical-shift based assignments, quality = 0.531, support = 1.34, residual support = 4.71: HB2 LEU 7 - HB2 TYR 5 7.692% * 25.1196% (0.62 1.29 4.40) = 25.120% kept HB3 LYS+ 58 - HB2 TYR 5 7.692% * 24.3581% (0.62 1.25 2.61) = 24.358% kept HG LEU 7 - HB2 TYR 5 7.692% * 24.1298% (0.60 1.28 4.40) = 24.130% kept QG2 THR 10 - HB2 TYR 5 7.692% * 19.7131% (0.37 1.73 2.92) = 19.713% kept HB VAL 73 - HB2 TYR 5 7.692% * 4.5827% (0.11 1.34 28.97) = 4.583% kept QB LYS+ 118 - HB2 TYR 5 7.692% * 0.3607% (0.58 0.02 0.02) = 0.361% QD LYS+ 119 - HB2 TYR 5 7.692% * 0.3389% (0.54 0.02 0.02) = 0.339% QD LYS+ 99 - HB2 TYR 5 7.692% * 0.3264% (0.52 0.02 0.02) = 0.326% QD LYS+ 120 - HB2 TYR 5 7.692% * 0.2986% (0.48 0.02 0.02) = 0.299% QD LYS+ 92 - HB2 TYR 5 7.692% * 0.2837% (0.45 0.02 0.02) = 0.284% HB2 ARG+ 47 - HB2 TYR 5 7.692% * 0.2212% (0.35 0.02 0.02) = 0.221% HG2 LYS+ 34 - HB2 TYR 5 7.692% * 0.1466% (0.23 0.02 0.02) = 0.147% HD3 LYS+ 34 - HB2 TYR 5 7.692% * 0.1206% (0.19 0.02 0.02) = 0.121% Peak 1188 (0.81, 2.75, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.337, support = 1.65, residual support = 2.37: QD2 LEU 7 - HB2 TYR 5 16.667% * 32.8703% (0.26 2.27 4.40) = 32.870% kept QD2 LEU 61 - HB2 TYR 5 16.667% * 27.0261% (0.62 0.77 0.45) = 27.026% kept QG2 ILE 79 - HB2 TYR 5 16.667% * 24.2755% (0.17 2.47 3.19) = 24.275% kept QD2 LEU 28 - HB2 TYR 5 16.667% * 11.7985% (0.30 0.69 0.16) = 11.799% kept QG2 VAL 84 - HB2 TYR 5 16.667% * 3.7393% (0.16 0.42 0.27) = 3.739% kept HG LEU 71 - HB2 TYR 5 16.667% * 0.2902% (0.26 0.02 0.02) = 0.290% Peak 1190 (6.44, 5.41, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.695, support = 3.6, residual support = 103.8: T QE TYR 5 - HA TYR 5 100.000% *100.0000% (0.70 10.00 3.60 103.80) = 100.000% kept Peak 1191 (6.71, 5.41, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.71, support = 5.5, residual support = 97.6: T QD TYR 5 - HA TYR 5 50.000% * 93.6062% (0.72 10.00 5.76 103.80) = 93.606% kept QD PHE 51 - HA TYR 5 50.000% * 6.3938% (0.56 1.00 1.75 6.82) = 6.394% kept Peak 1192 (7.58, 5.41, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.235, support = 3.91, residual support = 25.9: HN ASP- 75 - HA TYR 5 25.000% * 63.4114% (0.25 4.97 39.88) = 63.411% kept HN TYR 77 - HA TYR 5 25.000% * 21.2007% (0.15 2.87 1.52) = 21.201% kept HN LYS+ 21 - HA TYR 5 25.000% * 15.0242% (0.30 0.98 1.81) = 15.024% kept HE21 GLN 56 - HA TYR 5 25.000% * 0.3638% (0.36 0.02 0.02) = 0.364% Peak 1193 (8.86, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.73, support = 5.34, residual support = 98.0: O HN TYR 5 - HA TYR 5 33.333% * 94.3610% (0.73 10.0 5.58 103.80) = 94.361% kept HN MET 18 - HA TYR 5 33.333% * 5.6180% (0.66 1.0 1.33 0.70) = 5.618% kept HN THR 62 - HA TYR 5 33.333% * 0.0210% (0.16 1.0 0.02 0.02) = 0.021% Peak 1194 (9.24, 5.41, 53.84 ppm): 3 chemical-shift based assignments, quality = 0.705, support = 5.56, residual support = 37.6: O HN ASP- 6 - HA TYR 5 33.333% * 73.3175% (0.71 10.0 6.03 46.82) = 73.318% kept HN GLY 76 - HA TYR 5 33.333% * 18.3252% (0.68 1.0 5.23 16.27) = 18.325% kept HN HIS 80 - HA TYR 5 33.333% * 8.3573% (0.73 1.0 2.22 3.18) = 8.357% kept Peak 1195 (6.71, 2.75, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.553, support = 4.45, residual support = 61.3: O T QD TYR 5 - HB2 TYR 5 50.000% * 56.1903% (0.61 10.0 10.00 5.41 103.80) = 56.190% kept T QD PHE 51 - HB2 TYR 5 50.000% * 43.8097% (0.48 1.0 10.00 3.22 6.82) = 43.810% kept Peak 1196 (8.86, 2.75, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.622, support = 5.02, residual support = 99.1: O HN TYR 5 - HB2 TYR 5 33.333% * 95.4549% (0.62 10.0 5.21 103.80) = 95.455% kept HN MET 18 - HB2 TYR 5 33.333% * 4.5239% (0.56 1.0 1.06 0.70) = 4.524% kept HN THR 62 - HB2 TYR 5 33.333% * 0.0213% (0.14 1.0 0.02 0.02) = 0.021% Peak 1197 (9.25, 2.75, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.611, support = 4.65, residual support = 28.7: HN ASP- 6 - HB2 TYR 5 33.333% * 48.7617% (0.62 5.94 46.82) = 48.762% kept HN GLY 76 - HB2 TYR 5 33.333% * 32.0680% (0.62 3.91 16.27) = 32.068% kept HN HIS 80 - HB2 TYR 5 33.333% * 19.1703% (0.56 2.60 3.18) = 19.170% kept Peak 1198 (6.71, 2.59, 40.57 ppm): 2 chemical-shift based assignments, quality = 0.724, support = 4.11, residual support = 61.3: O T QD TYR 5 - HB3 TYR 5 50.000% * 56.1903% (0.80 10.0 10.00 5.59 103.80) = 56.190% kept T QD PHE 51 - HB3 TYR 5 50.000% * 43.8097% (0.62 1.0 10.00 2.21 6.82) = 43.810% kept Peak 1199 (8.86, 2.59, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.812, support = 5.39, residual support = 97.6: O HN TYR 5 - HB3 TYR 5 33.333% * 93.9808% (0.82 10.0 5.65 103.80) = 93.981% kept HN MET 18 - HB3 TYR 5 33.333% * 5.9983% (0.73 1.0 1.42 0.70) = 5.998% kept HN THR 62 - HB3 TYR 5 33.333% * 0.0209% (0.18 1.0 0.02 0.02) = 0.021% Peak 1200 (9.23, 2.59, 40.57 ppm): 3 chemical-shift based assignments, quality = 0.655, support = 5.09, residual support = 30.5: HN ASP- 6 - HB3 TYR 5 33.333% * 53.0475% (0.65 6.53 46.82) = 53.048% kept HN GLY 76 - HB3 TYR 5 33.333% * 32.2067% (0.59 4.37 16.27) = 32.207% kept HN HIS 80 - HB3 TYR 5 33.333% * 14.7458% (0.79 1.51 3.18) = 14.746% kept Peak 1201 (8.93, 4.96, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.733, support = 4.67, residual support = 26.6: O HN LEU 7 - HA ASP- 6 33.333% * 99.9378% (0.73 10.0 4.67 26.60) = 99.938% kept HN VAL 43 - HA ASP- 6 33.333% * 0.0311% (0.23 1.0 0.02 0.02) = 0.031% HN SER 27 - HA ASP- 6 33.333% * 0.0311% (0.23 1.0 0.02 0.02) = 0.031% Peak 1202 (4.95, 2.78, 40.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1203 (9.23, 2.78, 40.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1204 (2.61, 2.78, 40.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1205 (2.78, 2.61, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.297, support = 3.62, residual support = 45.3: HB2 ASP- 6 - HB3 TYR 5 33.333% * 96.6539% (0.30 3.74 46.82) = 96.654% kept QB ASN 88 - HB3 TYR 5 33.333% * 2.1748% (0.30 0.08 0.02) = 2.175% kept HG2 GLU- 36 - HB3 TYR 5 33.333% * 1.1713% (0.13 0.10 0.55) = 1.171% kept Peak 1207 (4.96, 2.61, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 4.06, residual support = 44.7: T HA ASP- 6 - HB3 TYR 5 33.333% * 95.1679% (0.30 10.00 4.22 46.82) = 95.168% kept HA GLU- 19 - HB3 TYR 5 33.333% * 3.2528% (0.19 1.00 1.06 1.33) = 3.253% kept HA ILE 48 - HB3 TYR 5 33.333% * 1.5793% (0.24 1.00 0.41 4.14) = 1.579% kept Peak 1208 (9.23, 2.61, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.24, support = 5.09, residual support = 30.5: HN ASP- 6 - HB3 TYR 5 33.333% * 53.0475% (0.24 6.53 46.82) = 53.048% kept HN GLY 76 - HB3 TYR 5 33.333% * 32.2067% (0.22 4.37 16.27) = 32.207% kept HN HIS 80 - HB3 TYR 5 33.333% * 14.7458% (0.29 1.51 3.18) = 14.746% kept Peak 1209 (2.60, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1210 (2.74, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1211 (2.59, 0.87, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.571, support = 1.87, residual support = 3.49: T QG MET 18 - QD1 LEU 50 12.500% * 34.7951% (0.46 10.00 0.56 0.47) = 34.795% kept HB3 TYR 5 - QD1 LEU 50 12.500% * 29.8177% (0.74 1.00 2.99 9.78) = 29.818% kept HB3 ASP- 6 - QD1 LEU 50 12.500% * 20.5527% (0.46 1.00 3.33 1.09) = 20.553% kept HB3 HIS 80 - QD1 LEU 50 12.500% * 8.2657% (0.74 1.00 0.83 2.24) = 8.266% kept QB ASN 29 - QD1 LEU 50 12.500% * 3.3289% (0.40 1.00 0.62 0.02) = 3.329% kept HB3 ASP- 75 - QD1 LEU 50 12.500% * 2.9217% (0.66 1.00 0.33 0.02) = 2.922% kept HB3 ASP- 93 - QD1 LEU 50 12.500% * 0.2030% (0.76 1.00 0.02 0.02) = 0.203% QE LYS+ 99 - QD1 LEU 50 12.500% * 0.1152% (0.43 1.00 0.02 0.02) = 0.115% Peak 1212 (2.75, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.564, support = 2.28, residual support = 7.15: HB2 TYR 5 - QD1 LEU 50 25.000% * 68.8534% (0.68 2.53 9.78) = 68.853% kept HB2 ASP- 6 - QD1 LEU 50 25.000% * 14.4114% (0.12 3.07 1.09) = 14.411% kept HG2 GLU- 36 - QD1 LEU 50 25.000% * 12.4746% (0.58 0.54 0.44) = 12.475% kept QB ASN 88 - QD1 LEU 50 25.000% * 4.2606% (0.13 0.80 4.81) = 4.261% kept Peak 1213 (2.59, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1214 (2.74, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1215 (3.31, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1216 (4.33, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1217 (4.92, 0.87, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.285, support = 1.27, residual support = 3.25: HA GLU- 60 - QD1 LEU 50 100.000% *100.0000% (0.28 1.27 3.25) = 100.000% kept Peak 1218 (5.16, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.717, support = 5.17, residual support = 23.1: T HA LEU 7 - QD1 LEU 50 50.000% * 89.9539% (0.75 10.00 5.27 21.99) = 89.954% kept HA PHE 51 - QD1 LEU 50 50.000% * 10.0461% (0.40 1.00 4.21 32.89) = 10.046% kept Peak 1219 (4.92, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1220 (5.16, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1221 (4.97, 1.65, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.369, support = 3.62, residual support = 25.4: HA ASP- 6 - HB2 LEU 7 33.333% * 95.4208% (0.38 3.77 26.60) = 95.421% kept HA GLU- 19 - HB2 LEU 7 33.333% * 4.3306% (0.12 0.52 0.02) = 4.331% kept HA ILE 48 - HB2 LEU 7 33.333% * 0.2487% (0.19 0.02 0.02) = 0.249% Peak 1222 (6.50, 1.65, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.497, support = 2.65, residual support = 21.7: T QE TYR 22 - HB2 LEU 7 100.000% *100.0000% (0.50 10.00 2.65 21.67) = 100.000% kept Peak 1223 (6.92, 1.65, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.394, support = 2.65, residual support = 15.5: QD TYR 22 - HB2 LEU 7 25.000% * 58.0420% (0.42 3.39 21.67) = 58.042% kept QD TYR 77 - HB2 LEU 7 25.000% * 29.4851% (0.34 2.09 9.65) = 29.485% kept HD22 ASN 88 - HB2 LEU 7 25.000% * 10.7361% (0.46 0.57 0.28) = 10.736% kept HN GLY 59 - HB2 LEU 7 25.000% * 1.7369% (0.11 0.38 0.83) = 1.737% kept Peak 1224 (8.11, 1.36, 46.40 ppm): 7 chemical-shift based assignments, quality = 0.452, support = 3.81, residual support = 18.5: HN GLU- 8 - HB3 LEU 7 14.286% * 89.1133% (0.48 4.24 20.77) = 89.113% kept HN GLY 25 - HB3 LEU 7 14.286% * 4.1480% (0.34 0.28 0.02) = 4.148% kept HN LEU 71 - HB3 LEU 7 14.286% * 3.6976% (0.20 0.41 0.02) = 3.698% kept HN TYR 100 - HB3 LEU 7 14.286% * 1.9475% (0.15 0.29 0.02) = 1.947% kept HN LYS+ 119 - HB3 LEU 7 14.286% * 0.4207% (0.48 0.02 0.02) = 0.421% HN THR 2 - HB3 LEU 7 14.286% * 0.3910% (0.45 0.02 0.02) = 0.391% HN THR 106 - HB3 LEU 7 14.286% * 0.2820% (0.32 0.02 0.02) = 0.282% Peak 1225 (8.92, 1.66, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1226 (8.92, 1.36, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.478, support = 5.02, residual support = 72.6: O HN LEU 7 - HB3 LEU 7 50.000% * 98.3481% (0.48 10.0 5.10 73.80) = 98.348% kept HN VAL 43 - HB3 LEU 7 50.000% * 1.6519% (0.38 1.0 0.42 0.02) = 1.652% kept Peak 1227 (8.11, 1.65, 46.40 ppm): 7 chemical-shift based assignments, quality = 0.455, support = 3.19, residual support = 16.3: HN GLU- 8 - HB2 LEU 7 14.286% * 78.2460% (0.48 3.95 20.77) = 78.246% kept HN GLY 25 - HB2 LEU 7 14.286% * 8.6823% (0.34 0.62 0.02) = 8.682% kept HN LYS+ 119 - HB2 LEU 7 14.286% * 8.5596% (0.48 0.43 0.02) = 8.560% kept HN LEU 71 - HB2 LEU 7 14.286% * 3.7508% (0.20 0.44 0.02) = 3.751% kept HN THR 2 - HB2 LEU 7 14.286% * 0.3686% (0.45 0.02 0.02) = 0.369% HN THR 106 - HB2 LEU 7 14.286% * 0.2659% (0.32 0.02 0.02) = 0.266% HN TYR 100 - HB2 LEU 7 14.286% * 0.1269% (0.15 0.02 0.02) = 0.127% Peak 1228 (8.92, 1.65, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.48, support = 5.48, residual support = 72.9: O HN LEU 7 - HB2 LEU 7 50.000% * 98.7948% (0.48 10.0 5.54 73.80) = 98.795% kept HN VAL 43 - HB2 LEU 7 50.000% * 1.2052% (0.38 1.0 0.31 0.02) = 1.205% kept Peak 1229 (8.91, 5.16, 53.52 ppm): 2 chemical-shift based assignments, quality = 0.838, support = 5.01, residual support = 71.8: O HN LEU 7 - HA LEU 7 50.000% * 97.2714% (0.84 10.0 5.14 73.80) = 97.271% kept HN VAL 43 - HA LEU 7 50.000% * 2.7286% (0.92 1.0 0.51 0.02) = 2.729% kept Peak 1230 (8.11, 5.16, 53.52 ppm): 7 chemical-shift based assignments, quality = 0.949, support = 3.86, residual support = 19.7: O HN GLU- 8 - HA LEU 7 14.286% * 94.8411% (0.97 10.0 4.05 20.77) = 94.841% kept HN LYS+ 119 - HA LEU 7 14.286% * 2.3466% (0.97 1.0 0.49 0.02) = 2.347% kept HN GLY 25 - HA LEU 7 14.286% * 1.6726% (0.69 1.0 0.50 0.02) = 1.673% kept HN LEU 71 - HA LEU 7 14.286% * 0.9577% (0.41 1.0 0.47 0.02) = 0.958% HN THR 2 - HA LEU 7 14.286% * 0.0881% (0.90 1.0 0.02 0.02) = 0.088% HN THR 106 - HA LEU 7 14.286% * 0.0636% (0.65 1.0 0.02 0.02) = 0.064% HN TYR 100 - HA LEU 7 14.286% * 0.0303% (0.31 1.0 0.02 0.02) = 0.030% Peak 1231 (9.24, 5.16, 53.52 ppm): 3 chemical-shift based assignments, quality = 0.963, support = 4.51, residual support = 18.5: HN GLY 76 - HA LEU 7 33.333% * 50.6513% (0.95 5.04 12.79) = 50.651% kept HN ASP- 6 - HA LEU 7 33.333% * 45.0267% (0.98 4.32 26.60) = 45.027% kept HN HIS 80 - HA LEU 7 33.333% * 4.3221% (0.98 0.41 0.12) = 4.322% kept Peak 1232 (6.71, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1233 (6.92, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1234 (7.60, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1235 (8.12, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1236 (9.24, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1237 (8.92, 0.79, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1238 (8.92, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.73, support = 3.35, residual support = 21.6: HN LEU 7 - QD1 LEU 50 50.000% * 98.1004% (0.73 3.41 21.99) = 98.100% kept HN VAL 43 - QD1 LEU 50 50.000% * 1.8996% (0.58 0.08 0.02) = 1.900% kept Peak 1240 (6.92, 0.87, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 3.68, residual support = 7.86: QD TYR 22 - QD1 LEU 50 25.000% * 54.9620% (0.63 4.91 11.33) = 54.962% kept HD22 ASN 88 - QD1 LEU 50 25.000% * 31.1231% (0.70 2.51 4.81) = 31.123% kept QD TYR 77 - QD1 LEU 50 25.000% * 7.3526% (0.52 0.80 0.55) = 7.353% kept HN GLY 59 - QD1 LEU 50 25.000% * 6.5623% (0.17 2.20 1.45) = 6.562% kept Peak 1241 (6.71, 0.87, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.745, support = 3.19, residual support = 13.1: T QD TYR 5 - QD1 LEU 50 50.000% * 85.6200% (0.76 10.00 3.07 9.78) = 85.620% kept QD PHE 51 - QD1 LEU 50 50.000% * 14.3800% (0.66 1.00 3.87 32.89) = 14.380% kept Peak 1242 (6.47, 0.87, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.211, support = 2.5, residual support = 9.78: T QE TYR 5 - QD1 LEU 50 100.000% *100.0000% (0.21 10.00 2.50 9.78) = 100.000% kept Peak 1243 (8.12, 0.87, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.677, support = 2.47, residual support = 1.32: HN GLU- 8 - QD1 LEU 50 14.286% * 61.1854% (0.75 3.02 1.66) = 61.185% kept HN GLY 25 - QD1 LEU 50 14.286% * 29.7682% (0.68 1.62 0.96) = 29.768% kept HN LEU 71 - QD1 LEU 50 14.286% * 8.0545% (0.17 1.77 0.18) = 8.054% kept HN LYS+ 119 - QD1 LEU 50 14.286% * 0.3276% (0.61 0.02 0.02) = 0.328% HN THR 2 - QD1 LEU 50 14.286% * 0.2810% (0.52 0.02 0.02) = 0.281% HN TYR 100 - QD1 LEU 50 14.286% * 0.2152% (0.40 0.02 0.02) = 0.215% HN THR 106 - QD1 LEU 50 14.286% * 0.1682% (0.31 0.02 0.02) = 0.168% Peak 1244 (7.67, 0.87, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.59, support = 1.86, residual support = 2.47: HN GLY 72 - QD1 LEU 50 33.333% * 67.0315% (0.63 2.24 3.54) = 67.032% kept HN LYS+ 33 - QD1 LEU 50 33.333% * 19.7415% (0.73 0.57 0.02) = 19.742% kept HN VAL 73 - QD1 LEU 50 33.333% * 13.2270% (0.15 1.87 0.71) = 13.227% kept Peak 1245 (5.53, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.698, support = 3.62, residual support = 49.4: O T HA ILE 9 - HG12 ILE 9 100.000% *100.0000% (0.70 10.0 10.00 3.62 49.38) = 100.000% kept Peak 1246 (4.86, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1247 (5.21, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1248 (2.56, 2.01, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.393, support = 0.437, residual support = 10.5: T QG MET 18 - HB ILE 9 16.667% * 95.1241% (0.41 10.00 0.46 10.99) = 95.124% kept T QG MET 18 - HB ILE 79 16.667% * 2.3881% (0.23 10.00 0.02 0.14) = 2.388% kept HB3 ASP- 44 - HB ILE 9 16.667% * 0.9070% (0.89 1.00 0.02 0.02) = 0.907% HB2 ASP- 90 - HB ILE 9 16.667% * 0.6719% (0.66 1.00 0.02 0.02) = 0.672% HB3 ASP- 44 - HB ILE 79 16.667% * 0.5221% (0.51 1.00 0.02 0.02) = 0.522% HB2 ASP- 90 - HB ILE 79 16.667% * 0.3868% (0.38 1.00 0.02 0.02) = 0.387% Peak 1249 (5.01, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 0.325, residual support = 0.518: HA PHE 16 - HB ILE 79 50.000% * 91.0800% (0.51 0.35 0.57) = 91.080% kept HA PHE 16 - HB ILE 9 50.000% * 8.9200% (0.89 0.02 0.02) = 8.920% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1250 (5.54, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.761, support = 4.15, residual support = 36.5: O T HA ILE 9 - HB ILE 9 50.000% * 63.4651% (0.90 10.0 10.00 5.31 49.38) = 63.465% kept T HA ILE 9 - HB ILE 79 50.000% * 36.5349% (0.52 1.0 10.00 2.14 14.10) = 36.535% kept Peak 1251 (5.53, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.529, support = 3.51, residual support = 33.8: O T HA ILE 9 - HG13 ILE 9 33.333% * 61.4174% (0.70 10.0 10.00 4.61 49.38) = 61.417% kept T HA ILE 9 - HG12 ILE 79 33.333% * 22.8863% (0.31 1.0 10.00 1.68 14.10) = 22.886% kept T HA ILE 9 - HG2 ARG+ 78 33.333% * 15.6963% (0.19 1.0 10.00 1.88 1.31) = 15.696% kept Peak 1252 (9.16, 5.53, 58.37 ppm): 2 chemical-shift based assignments, quality = 0.132, support = 4.05, residual support = 43.0: O HN ILE 9 - HA ILE 9 50.000% * 81.8247% (0.12 10.0 4.26 49.38) = 81.825% kept HN ILE 79 - HA ILE 9 50.000% * 18.1753% (0.18 1.0 3.08 14.10) = 18.175% kept Peak 1253 (9.46, 5.53, 58.37 ppm): 2 chemical-shift based assignments, quality = 0.779, support = 4.37, residual support = 22.5: O HN THR 10 - HA ILE 9 50.000% * 99.3558% (0.78 10.0 4.40 22.69) = 99.356% kept HN LYS+ 58 - HA ILE 9 50.000% * 0.6442% (0.24 1.0 0.42 0.02) = 0.644% Peak 1254 (8.86, 2.01, 39.28 ppm): 6 chemical-shift based assignments, quality = 0.787, support = 2.52, residual support = 7.21: HN MET 18 - HB ILE 9 16.667% * 62.1483% (0.81 3.47 10.99) = 62.148% kept HN TYR 5 - HB ILE 9 16.667% * 23.4809% (0.91 1.18 0.84) = 23.481% kept HN MET 18 - HB ILE 79 16.667% * 8.2982% (0.47 0.80 0.14) = 8.298% kept HN TYR 5 - HB ILE 79 16.667% * 5.3792% (0.52 0.47 3.19) = 5.379% kept HN THR 62 - HB ILE 9 16.667% * 0.6423% (0.20 0.14 0.02) = 0.642% HN THR 62 - HB ILE 79 16.667% * 0.0512% (0.12 0.02 0.02) = 0.051% Peak 1255 (9.16, 2.01, 39.28 ppm): 2 chemical-shift based assignments, quality = 0.31, support = 4.21, residual support = 49.4: O HN ILE 9 - HB ILE 9 50.000% * 99.9425% (0.31 10.0 4.22 49.38) = 99.942% kept HN ILE 9 - HB ILE 79 50.000% * 0.0575% (0.18 1.0 0.02 14.10) = 0.058% Peak 1257 (8.68, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1258 (9.17, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1259 (9.46, 0.84, 59.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1260 (9.17, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.303, support = 2.79, residual support = 14.1: HN ILE 79 - HG12 ILE 9 100.000% *100.0000% (0.30 2.79 14.10) = 100.000% kept Peak 1262 (9.17, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.205, support = 5.15, residual support = 56.7: HN ILE 79 - HG13 ILE 9 33.333% * 46.9378% (0.30 3.92 14.10) = 46.938% kept HN ILE 79 - HG12 ILE 79 33.333% * 35.2553% (0.13 6.63 111.77) = 35.255% kept HN ILE 79 - HG2 ARG+ 78 33.333% * 17.8069% (0.08 5.46 60.14) = 17.807% kept Peak 1263 (9.46, 1.44, 27.95 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.07, residual support = 23.1: HN THR 10 - HG13 ILE 9 16.667% * 65.4531% (0.62 4.45 22.69) = 65.453% kept HN THR 10 - HG12 ILE 79 16.667% * 25.0765% (0.27 3.84 31.26) = 25.076% kept HN THR 10 - HG2 ARG+ 78 16.667% * 8.8517% (0.17 2.21 4.47) = 8.852% kept HN LYS+ 58 - HG12 ILE 79 16.667% * 0.2913% (0.04 0.28 0.02) = 0.291% HN LYS+ 58 - HG13 ILE 9 16.667% * 0.2710% (0.10 0.11 0.02) = 0.271% HN LYS+ 58 - HG2 ARG+ 78 16.667% * 0.0565% (0.03 0.09 0.02) = 0.056% Peak 1264 (6.50, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1265 (6.93, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1266 (9.17, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1267 (9.46, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1268 (8.91, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1269 (8.74, 0.85, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1270 (6.50, 1.50, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.723, support = 1.13, residual support = 2.43: QE TYR 22 - HG12 ILE 9 100.000% *100.0000% (0.72 1.13 2.43) = 100.000% kept Peak 1271 (6.50, 1.44, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.665, support = 1.08, residual support = 2.2: QE TYR 22 - HG13 ILE 9 33.333% * 87.5509% (0.72 1.20 2.43) = 87.551% kept QE TYR 22 - HG2 ARG+ 78 33.333% * 6.5357% (0.20 0.33 1.08) = 6.536% kept QE TYR 22 - HG12 ILE 79 33.333% * 5.9133% (0.32 0.18 0.02) = 5.913% kept Peak 1272 (4.57, 1.02, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.0169, support = 2.96, residual support = 20.7: O HB THR 10 - QG2 THR 10 12.500% * 90.0338% (0.01 10.0 3.25 22.93) = 90.034% kept HB THR 10 - QG1 VAL 43 12.500% * 8.5855% (0.06 1.0 0.40 0.16) = 8.586% kept HA ASP- 105 - QG1 VAL 43 12.500% * 0.4608% (0.07 1.0 0.02 0.02) = 0.461% HA ASP- 112 - QG1 VAL 43 12.500% * 0.4608% (0.07 1.0 0.02 0.02) = 0.461% HA TYR 100 - QG1 VAL 43 12.500% * 0.2184% (0.03 1.0 0.02 0.02) = 0.218% HA ASP- 112 - QG2 THR 10 12.500% * 0.0973% (0.01 1.0 0.02 0.02) = 0.097% HA ASP- 105 - QG2 THR 10 12.500% * 0.0973% (0.01 1.0 0.02 0.02) = 0.097% HA TYR 100 - QG2 THR 10 12.500% * 0.0461% (0.01 1.0 0.02 0.02) = 0.046% Peak 1273 (4.83, 1.02, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.0187, support = 2.29, residual support = 15.4: O HA THR 10 - QG2 THR 10 10.000% * 38.1135% (0.02 10.0 1.00 3.25 22.93) = 38.114% kept T HA ASN 12 - QG2 THR 10 10.000% * 29.4741% (0.03 1.0 10.00 1.06 1.47) = 29.474% kept T HA ILE 79 - QG2 THR 10 10.000% * 18.9266% (0.01 1.0 10.00 2.81 31.26) = 18.927% kept T HA GLN 49 - QG2 THR 10 10.000% * 11.2080% (0.01 1.0 10.00 1.81 2.44) = 11.208% kept T HA THR 10 - QG1 VAL 43 10.000% * 1.8045% (0.09 1.0 10.00 0.02 0.16) = 1.805% kept HA ASN 12 - QG1 VAL 43 10.000% * 0.2621% (0.13 1.0 1.00 0.02 0.02) = 0.262% HA ILE 79 - QG1 VAL 43 10.000% * 0.0896% (0.04 1.0 1.00 0.02 0.02) = 0.090% HA GLN 49 - QG1 VAL 43 10.000% * 0.0585% (0.03 1.0 1.00 0.02 0.02) = 0.058% HA ASP- 54 - QG1 VAL 43 10.000% * 0.0520% (0.02 1.0 1.00 0.02 0.02) = 0.052% HA ASP- 54 - QG2 THR 10 10.000% * 0.0110% (0.01 1.0 1.00 0.02 0.02) = 0.011% Peak 1274 (4.84, 4.55, 29.90 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1275 (3.12, 1.02, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.0348, support = 1.16, residual support = 1.14: HA VAL 73 - QG2 THR 10 25.000% * 75.1092% (0.03 1.48 1.51) = 75.109% kept HB2 PHE 16 - QG1 VAL 43 25.000% * 19.7000% (0.05 0.21 0.02) = 19.700% kept HA VAL 73 - QG1 VAL 43 25.000% * 4.8024% (0.12 0.02 0.02) = 4.802% kept HB2 PHE 16 - QG2 THR 10 25.000% * 0.3884% (0.01 0.02 0.02) = 0.388% Not enough quality. Peak unassigned. Peak 1276 (0.89, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1277 (0.90, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1278 (3.86, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1279 (4.50, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1280 (4.79, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1281 (2.02, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1282 (8.35, 1.02, 22.78 ppm): 22 chemical-shift based assignments, quality = 0.0413, support = 2.73, residual support = 11.8: HN THR 11 - QG2 THR 10 4.545% * 47.9345% (0.03 4.71 24.24) = 47.935% kept HN THR 11 - QG1 VAL 43 4.545% * 19.4020% (0.13 0.40 0.15) = 19.402% kept HN VAL 4 - QG2 THR 10 4.545% * 8.8546% (0.01 2.82 0.71) = 8.855% kept HN ASN 88 - QG2 THR 10 4.545% * 8.3091% (0.02 0.94 1.06) = 8.309% kept HN GLU- 3 - QG2 THR 10 4.545% * 4.9961% (0.02 0.64 0.10) = 4.996% kept HN ASP- 83 - QG2 THR 10 4.545% * 2.9680% (0.01 0.55 0.02) = 2.968% kept HN LEU 50 - QG2 THR 10 4.545% * 1.5964% (0.00 1.02 1.85) = 1.596% kept HN ASN 88 - QG1 VAL 43 4.545% * 0.8356% (0.11 0.02 0.02) = 0.836% HN ASP- 105 - QG1 VAL 43 4.545% * 0.8356% (0.11 0.02 0.02) = 0.836% HN GLU- 3 - QG1 VAL 43 4.545% * 0.7362% (0.10 0.02 0.02) = 0.736% HN ASP- 104 - QG1 VAL 43 4.545% * 0.6232% (0.08 0.02 0.02) = 0.623% HN ASP- 112 - QG1 VAL 43 4.545% * 0.5068% (0.07 0.02 0.02) = 0.507% HN GLU- 101 - QG1 VAL 43 4.545% * 0.5068% (0.07 0.02 0.02) = 0.507% HN ASP- 83 - QG1 VAL 43 4.545% * 0.5068% (0.07 0.02 0.02) = 0.507% HN VAL 4 - QG1 VAL 43 4.545% * 0.2973% (0.04 0.02 0.02) = 0.297% HN GLN 56 - QG2 THR 10 4.545% * 0.2897% (0.00 0.21 0.02) = 0.290% HN ASP- 105 - QG2 THR 10 4.545% * 0.1765% (0.02 0.02 0.02) = 0.176% HN LEU 50 - QG1 VAL 43 4.545% * 0.1486% (0.02 0.02 0.02) = 0.149% HN ASP- 104 - QG2 THR 10 4.545% * 0.1316% (0.02 0.02 0.02) = 0.132% HN GLN 56 - QG1 VAL 43 4.545% * 0.1304% (0.02 0.02 0.02) = 0.130% HN ASP- 112 - QG2 THR 10 4.545% * 0.1070% (0.01 0.02 0.02) = 0.107% HN GLU- 101 - QG2 THR 10 4.545% * 0.1070% (0.01 0.02 0.02) = 0.107% Peak 1283 (9.46, 1.02, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.051, support = 3.2, residual support = 14.7: HN THR 10 - QG2 THR 10 25.000% * 63.5903% (0.03 4.57 22.93) = 63.590% kept HN THR 10 - QG1 VAL 43 25.000% * 26.5249% (0.13 0.40 0.16) = 26.525% kept HN LYS+ 58 - QG2 THR 10 25.000% * 9.4346% (0.01 1.98 0.86) = 9.435% kept HN LYS+ 58 - QG1 VAL 43 25.000% * 0.4502% (0.04 0.02 0.02) = 0.450% Peak 1284 (7.35, 1.02, 22.78 ppm): 8 chemical-shift based assignments, quality = 0.0641, support = 0.841, residual support = 0.833: HN THR 41 - QG1 VAL 43 12.500% * 25.9905% (0.06 0.84 1.77) = 25.990% kept HN VAL 38 - QG1 VAL 43 12.500% * 22.2560% (0.10 0.42 0.02) = 22.256% kept HD22 ASN 12 - QG2 THR 10 12.500% * 21.6404% (0.03 1.50 1.47) = 21.640% kept QE PHE 16 - QG1 VAL 43 12.500% * 14.4728% (0.12 0.21 0.02) = 14.473% kept HN VAL 38 - QG2 THR 10 12.500% * 13.8585% (0.02 1.25 0.35) = 13.859% kept HD22 ASN 12 - QG1 VAL 43 12.500% * 1.3660% (0.12 0.02 0.02) = 1.366% kept QE PHE 16 - QG2 THR 10 12.500% * 0.2853% (0.03 0.02 0.02) = 0.285% HN THR 41 - QG2 THR 10 12.500% * 0.1305% (0.01 0.02 0.02) = 0.131% Not enough quality. Peak unassigned. Peak 1285 (8.35, 5.12, 59.66 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 4.7, residual support = 14.5: O HN THR 11 - HA THR 11 9.091% * 92.8772% (0.92 10.0 4.99 15.60) = 92.877% kept HN ASN 88 - HA THR 11 9.091% * 4.7680% (0.80 1.0 1.18 0.02) = 4.768% kept HN GLU- 3 - HA THR 11 9.091% * 1.0862% (0.71 1.0 0.31 0.02) = 1.086% kept HN ASP- 83 - HA THR 11 9.091% * 0.9747% (0.49 1.0 0.40 0.02) = 0.975% HN ASP- 105 - HA THR 11 9.091% * 0.0806% (0.80 1.0 0.02 0.02) = 0.081% HN ASP- 104 - HA THR 11 9.091% * 0.0601% (0.60 1.0 0.02 0.02) = 0.060% HN ASP- 112 - HA THR 11 9.091% * 0.0489% (0.49 1.0 0.02 0.02) = 0.049% HN GLU- 101 - HA THR 11 9.091% * 0.0489% (0.49 1.0 0.02 0.02) = 0.049% HN VAL 4 - HA THR 11 9.091% * 0.0287% (0.29 1.0 0.02 0.71) = 0.029% HN LEU 50 - HA THR 11 9.091% * 0.0143% (0.14 1.0 0.02 0.46) = 0.014% HN GLN 56 - HA THR 11 9.091% * 0.0126% (0.13 1.0 0.02 0.02) = 0.013% Peak 1286 (8.49, 5.12, 59.66 ppm): 4 chemical-shift based assignments, quality = 0.896, support = 4.14, residual support = 18.3: O HN ASN 12 - HA THR 11 25.000% * 89.1415% (0.89 10.0 4.48 20.45) = 89.142% kept HN LEU 68 - HA THR 11 25.000% * 7.4873% (0.92 1.0 1.62 0.44) = 7.487% kept HN GLU- 60 - HA THR 11 25.000% * 3.3587% (0.92 1.0 0.73 0.52) = 3.359% kept HN GLU- 89 - HA THR 11 25.000% * 0.0125% (0.13 1.0 0.02 0.02) = 0.013% Peak 1287 (8.67, 5.12, 59.66 ppm): 4 chemical-shift based assignments, quality = 0.45, support = 2.86, residual support = 7.89: HN ALA 81 - HA THR 11 25.000% * 65.2702% (0.38 3.91 11.60) = 65.270% kept HN SER 67 - HA THR 11 25.000% * 28.5139% (0.64 1.02 1.14) = 28.514% kept HN VAL 84 - HA THR 11 25.000% * 3.6711% (0.45 0.19 0.02) = 3.671% kept HN THR 85 - HA THR 11 25.000% * 2.5449% (0.16 0.36 0.02) = 2.545% kept Peak 1288 (8.50, 4.50, 30.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1289 (7.32, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1290 (5.63, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1291 (8.35, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1292 (8.50, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1293 (8.67, 1.10, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1294 (3.08, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.877, support = 4.83, residual support = 126.1: O T HB2 ASN 12 - HB3 ASN 12 20.000% * 98.7590% (0.89 10.0 10.00 4.89 127.72) = 98.759% kept HD2 ARG+ 47 - HB3 ASN 12 20.000% * 0.6613% (0.86 1.0 1.00 0.14 0.02) = 0.661% T HB2 TYR 107 - HB3 ASN 12 20.000% * 0.4096% (0.37 1.0 10.00 0.02 0.02) = 0.410% HB2 PHE 91 - HB3 ASN 12 20.000% * 0.0977% (0.88 1.0 1.00 0.02 1.03) = 0.098% HE2 LYS+ 34 - HB3 ASN 12 20.000% * 0.0724% (0.65 1.0 1.00 0.02 0.02) = 0.072% Peak 1295 (2.82, 3.08, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.88, support = 4.88, residual support = 127.5: O T HB3 ASN 12 - HB2 ASN 12 50.000% * 99.8422% (0.88 10.0 10.00 4.89 127.72) = 99.842% kept T HB3 ASN 12 - HB2 TYR 107 50.000% * 0.1578% (0.14 1.0 10.00 0.02 0.02) = 0.158% Peak 1296 (0.68, 3.08, 38.31 ppm): 14 chemical-shift based assignments, quality = 0.337, support = 1.58, residual support = 7.03: QG1 VAL 82 - HB2 ASN 12 7.143% * 42.6498% (0.43 1.75 12.60) = 42.650% kept QD1 LEU 31 - HB2 ASN 12 7.143% * 32.6506% (0.33 1.74 4.23) = 32.651% kept QD1 ILE 48 - HB2 ASN 12 7.143% * 13.9851% (0.22 1.12 1.86) = 13.985% kept QD1 ILE 79 - HB2 ASN 12 7.143% * 8.2428% (0.12 1.22 0.11) = 8.243% kept QG2 VAL 4 - HB2 ASN 12 7.143% * 1.9171% (0.12 0.28 0.02) = 1.917% kept QG2 VAL 73 - HB2 ASN 12 7.143% * 0.1545% (0.14 0.02 0.02) = 0.155% QD1 LEU 57 - HB2 ASN 12 7.143% * 0.1355% (0.12 0.02 0.02) = 0.136% QG1 VAL 82 - HB2 TYR 107 7.143% * 0.0770% (0.07 0.02 0.02) = 0.077% QD1 LEU 31 - HB2 TYR 107 7.143% * 0.0594% (0.05 0.02 0.02) = 0.059% QD1 ILE 48 - HB2 TYR 107 7.143% * 0.0395% (0.04 0.02 0.02) = 0.039% QG2 VAL 73 - HB2 TYR 107 7.143% * 0.0244% (0.02 0.02 0.02) = 0.024% QD1 LEU 57 - HB2 TYR 107 7.143% * 0.0214% (0.02 0.02 0.02) = 0.021% QG2 VAL 4 - HB2 TYR 107 7.143% * 0.0214% (0.02 0.02 0.02) = 0.021% QD1 ILE 79 - HB2 TYR 107 7.143% * 0.0214% (0.02 0.02 0.02) = 0.021% Peak 1297 (0.68, 2.82, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.343, support = 1.64, residual support = 7.1: QG1 VAL 82 - HB3 ASN 12 14.286% * 42.7116% (0.44 1.79 12.60) = 42.712% kept QD1 LEU 31 - HB3 ASN 12 14.286% * 34.3644% (0.34 1.87 4.23) = 34.364% kept QD1 ILE 48 - HB3 ASN 12 14.286% * 13.8661% (0.22 1.13 1.86) = 13.866% kept QD1 ILE 79 - HB3 ASN 12 14.286% * 6.6560% (0.12 1.00 0.11) = 6.656% kept QG2 VAL 4 - HB3 ASN 12 14.286% * 2.1177% (0.12 0.32 0.02) = 2.118% kept QG2 VAL 73 - HB3 ASN 12 14.286% * 0.1514% (0.14 0.02 0.02) = 0.151% QD1 LEU 57 - HB3 ASN 12 14.286% * 0.1328% (0.12 0.02 0.02) = 0.133% Peak 1298 (4.83, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.791, support = 4.13, residual support = 110.3: O T HA ASN 12 - HB3 ASN 12 20.000% * 86.1172% (0.89 10.0 10.00 4.50 127.72) = 86.117% kept T HA GLN 49 - HB3 ASN 12 20.000% * 13.7598% (0.16 1.0 10.00 1.82 2.52) = 13.760% kept HA THR 10 - HB3 ASN 12 20.000% * 0.0660% (0.68 1.0 1.00 0.02 1.47) = 0.066% HA ILE 79 - HB3 ASN 12 20.000% * 0.0355% (0.37 1.0 1.00 0.02 0.11) = 0.035% HA ASP- 54 - HB3 ASN 12 20.000% * 0.0215% (0.22 1.0 1.00 0.02 0.02) = 0.022% Peak 1299 (4.82, 3.08, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.634, support = 3.48, residual support = 84.0: O T HA ASN 12 - HB2 ASN 12 12.500% * 65.1143% (0.74 10.0 10.00 4.37 127.72) = 65.114% kept T HA GLN 49 - HB2 ASN 12 12.500% * 34.6767% (0.43 1.0 10.00 1.83 2.52) = 34.677% kept T HA ASN 12 - HB2 TYR 107 12.500% * 0.1029% (0.12 1.0 10.00 0.02 0.02) = 0.103% T HA GLN 49 - HB2 TYR 107 12.500% * 0.0600% (0.07 1.0 10.00 0.02 0.02) = 0.060% HA THR 10 - HB2 ASN 12 12.500% * 0.0293% (0.33 1.0 1.00 0.02 1.47) = 0.029% HA ILE 79 - HB2 ASN 12 12.500% * 0.0106% (0.12 1.0 1.00 0.02 0.11) = 0.011% HA THR 10 - HB2 TYR 107 12.500% * 0.0046% (0.05 1.0 1.00 0.02 0.02) = 0.005% HA ILE 79 - HB2 TYR 107 12.500% * 0.0017% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 1300 (7.32, 3.08, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.505, support = 3.75, residual support = 61.4: HN THR 14 - HB2 ASN 12 12.500% * 54.9023% (0.82 1.0 3.80 13.38) = 54.902% kept O HD22 ASN 12 - HB2 ASN 12 12.500% * 42.3419% (0.12 10.0 3.88 127.72) = 42.342% kept HN THR 14 - HB2 TYR 107 12.500% * 2.2559% (0.13 1.0 0.99 0.24) = 2.256% kept HN THR 41 - HB2 ASN 12 12.500% * 0.2613% (0.74 1.0 0.02 0.02) = 0.261% HN VAL 38 - HB2 ASN 12 12.500% * 0.1646% (0.47 1.0 0.02 0.32) = 0.165% HN THR 41 - HB2 TYR 107 12.500% * 0.0413% (0.12 1.0 0.02 0.02) = 0.041% HN VAL 38 - HB2 TYR 107 12.500% * 0.0260% (0.07 1.0 0.02 0.02) = 0.026% HD22 ASN 12 - HB2 TYR 107 12.500% * 0.0067% (0.02 1.0 0.02 0.02) = 0.007% Peak 1301 (7.95, 3.08, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.404, support = 4.91, residual support = 126.1: O HD21 ASN 12 - HB2 ASN 12 25.000% * 98.7187% (0.40 10.0 4.97 127.72) = 98.719% kept HN TRP 117 - HB2 ASN 12 25.000% * 1.2315% (0.87 1.0 0.11 0.71) = 1.232% kept HN TRP 117 - HB2 TYR 107 25.000% * 0.0341% (0.14 1.0 0.02 0.02) = 0.034% HD21 ASN 12 - HB2 TYR 107 25.000% * 0.0156% (0.06 1.0 0.02 0.02) = 0.016% Peak 1302 (8.50, 3.08, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.846, support = 5.24, residual support = 115.8: O HN ASN 12 - HB2 ASN 12 16.667% * 90.3881% (0.86 10.0 5.66 127.72) = 90.388% kept HN GLU- 60 - HB2 ASN 12 16.667% * 4.8266% (0.71 1.0 1.29 2.03) = 4.827% kept HN LEU 68 - HB2 ASN 12 16.667% * 4.7468% (0.74 1.0 1.21 4.76) = 4.747% kept HN ASN 12 - HB2 TYR 107 16.667% * 0.0143% (0.14 1.0 0.02 0.02) = 0.014% HN LEU 68 - HB2 TYR 107 16.667% * 0.0124% (0.12 1.0 0.02 0.02) = 0.012% HN GLU- 60 - HB2 TYR 107 16.667% * 0.0119% (0.11 1.0 0.02 0.02) = 0.012% Peak 1303 (7.95, 2.82, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.407, support = 4.95, residual support = 126.2: O HD21 ASN 12 - HB3 ASN 12 50.000% * 98.7678% (0.40 10.0 5.01 127.72) = 98.768% kept HN TRP 117 - HB3 ASN 12 50.000% * 1.2322% (0.88 1.0 0.11 0.71) = 1.232% kept Peak 1304 (8.50, 2.82, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.889, support = 5.22, residual support = 114.1: O HN ASN 12 - HB3 ASN 12 33.333% * 89.0303% (0.89 10.0 5.71 127.72) = 89.030% kept HN GLU- 60 - HB3 ASN 12 33.333% * 5.5908% (0.85 1.0 1.32 2.03) = 5.591% kept HN LEU 68 - HB3 ASN 12 33.333% * 5.3788% (0.86 1.0 1.25 4.76) = 5.379% kept Peak 1305 (7.33, 2.82, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.391, support = 3.86, residual support = 85.2: O HD22 ASN 12 - HB3 ASN 12 20.000% * 62.8814% (0.22 10.0 3.93 127.72) = 62.881% kept HN THR 14 - HB3 ASN 12 20.000% * 36.6359% (0.68 1.0 3.80 13.38) = 36.636% kept HN THR 41 - HB3 ASN 12 20.000% * 0.2434% (0.86 1.0 0.02 0.02) = 0.243% HN VAL 38 - HB3 ASN 12 20.000% * 0.1831% (0.65 1.0 0.02 0.32) = 0.183% QE PHE 16 - HB3 ASN 12 20.000% * 0.0561% (0.20 1.0 0.02 0.19) = 0.056% Peak 1306 (4.18, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1307 (3.85, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1308 (0.88, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1309 (1.11, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1311 (7.31, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1312 (8.41, 1.42, 62.25 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1313 (8.41, 4.48, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.714, support = 3.19, residual support = 10.0: O HN ALA 13 - HA ALA 13 25.000% * 97.0378% (0.72 10.0 3.27 10.34) = 97.038% kept HN ARG+ 110 - HA ALA 13 25.000% * 2.7816% (0.69 1.0 0.60 0.02) = 2.782% kept HN SER 95 - HA ALA 13 25.000% * 0.1008% (0.74 1.0 0.02 0.02) = 0.101% HN GLU- 98 - HA ALA 13 25.000% * 0.0798% (0.59 1.0 0.02 0.02) = 0.080% Peak 1314 (7.31, 4.48, 52.55 ppm): 3 chemical-shift based assignments, quality = 0.756, support = 3.48, residual support = 20.4: O HN THR 14 - HA ALA 13 33.333% * 97.3876% (0.77 10.0 3.53 20.88) = 97.388% kept HE1 HIS 80 - HA ALA 13 33.333% * 2.5754% (0.29 1.0 1.39 3.92) = 2.575% kept HN THR 41 - HA ALA 13 33.333% * 0.0370% (0.29 1.0 0.02 0.02) = 0.037% Peak 1315 (7.31, 4.50, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.746, support = 2.99, residual support = 12.8: O HN THR 14 - HA THR 14 33.333% * 97.9495% (0.76 10.0 3.03 13.11) = 97.949% kept HN THR 41 - HA THR 14 33.333% * 2.0132% (0.29 1.0 1.08 0.17) = 2.013% kept HE1 HIS 80 - HA THR 14 33.333% * 0.0373% (0.29 1.0 0.02 1.53) = 0.037% Peak 1316 (7.70, 4.50, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.63, support = 0.564, residual support = 1.59: HN THR 42 - HA THR 14 33.333% * 55.6928% (0.48 0.75 2.56) = 55.693% kept HN VAL 73 - HA THR 14 33.333% * 43.6531% (0.84 0.34 0.37) = 43.653% kept HN LYS+ 33 - HA THR 14 33.333% * 0.6541% (0.21 0.02 0.02) = 0.654% Peak 1317 (8.43, 4.50, 60.31 ppm): 4 chemical-shift based assignments, quality = 0.49, support = 1.54, residual support = 7.08: O HN ASP- 15 - HA THR 14 25.000% * 75.6149% (0.44 10.0 1.20 2.71) = 75.615% kept HN ALA 13 - HA THR 14 25.000% * 24.1130% (0.64 1.0 2.64 20.88) = 24.113% kept HN SER 95 - HA THR 14 25.000% * 0.1738% (0.61 1.0 0.02 0.02) = 0.174% HN LYS+ 69 - HA THR 14 25.000% * 0.0984% (0.35 1.0 0.02 0.02) = 0.098% Peak 1318 (7.31, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1319 (7.62, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1320 (8.43, 4.17, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1321 (7.32, 1.12, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1322 (8.44, 1.12, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1323 (4.65, 2.48, 41.22 ppm): 6 chemical-shift based assignments, quality = 0.628, support = 1.4, residual support = 2.14: T HA ASP- 15 - HB3 ASP- 90 16.667% * 90.0794% (0.62 10.00 1.52 2.36) = 90.079% kept T HA ARG+ 47 - HB3 ASP- 90 16.667% * 5.3750% (0.75 10.00 0.08 0.02) = 5.375% kept HA PRO 17 - HB3 ASP- 90 16.667% * 4.2712% (0.71 1.00 0.62 0.21) = 4.271% kept HA LEU 61 - HB3 ASP- 90 16.667% * 0.1187% (0.62 1.00 0.02 0.02) = 0.119% HA SER 67 - HB3 ASP- 90 16.667% * 0.1187% (0.62 1.00 0.02 0.02) = 0.119% HA THR 42 - HB3 ASP- 90 16.667% * 0.0370% (0.19 1.00 0.02 0.02) = 0.037% Peak 1324 (2.48, 4.63, 54.49 ppm): 10 chemical-shift based assignments, quality = 0.781, support = 1.32, residual support = 2.72: O QB ASP- 15 - HA ASP- 15 10.000% * 51.6633% (0.92 10.0 1.00 1.17 3.13) = 51.663% kept T HB3 ASP- 90 - HA ASP- 15 10.000% * 46.9520% (0.65 1.0 10.00 1.52 2.36) = 46.952% kept HB3 ASP- 54 - HA ASP- 15 10.000% * 0.9700% (0.79 1.0 1.00 0.26 0.02) = 0.970% T HB3 ASP- 90 - HA ARG+ 47 10.000% * 0.2765% (0.29 1.0 10.00 0.02 0.02) = 0.276% QB ASP- 15 - HA ARG+ 47 10.000% * 0.0395% (0.41 1.0 1.00 0.02 0.10) = 0.039% HB3 ASP- 54 - HA ARG+ 47 10.000% * 0.0336% (0.35 1.0 1.00 0.02 0.02) = 0.034% HB3 ASP- 63 - HA ASP- 15 10.000% * 0.0250% (0.26 1.0 1.00 0.02 0.02) = 0.025% HB3 ASP- 30 - HA ASP- 15 10.000% * 0.0201% (0.21 1.0 1.00 0.02 0.02) = 0.020% HB3 ASP- 63 - HA ARG+ 47 10.000% * 0.0112% (0.12 1.0 1.00 0.02 0.02) = 0.011% HB3 ASP- 30 - HA ARG+ 47 10.000% * 0.0090% (0.09 1.0 1.00 0.02 0.02) = 0.009% Peak 1325 (7.62, 2.48, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.718, support = 2.43, residual support = 3.42: HN PHE 16 - HB3 ASP- 90 20.000% * 80.9256% (0.71 2.86 4.07) = 80.926% kept HD21 ASN 88 - HB3 ASP- 90 20.000% * 18.5756% (0.76 0.62 0.64) = 18.576% kept HN TYR 77 - HB3 ASP- 90 20.000% * 0.2517% (0.32 0.02 0.02) = 0.252% HN ASP- 75 - HB3 ASP- 90 20.000% * 0.1526% (0.19 0.02 0.02) = 0.153% HE21 GLN 56 - HB3 ASP- 90 20.000% * 0.0945% (0.12 0.02 0.02) = 0.094% Peak 1326 (8.44, 2.48, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.473, support = 1.48, residual support = 2.74: HN ASP- 15 - HB3 ASP- 90 20.000% * 68.8258% (0.56 1.69 2.36) = 68.826% kept HN GLU- 89 - HB3 ASP- 90 20.000% * 16.5463% (0.14 1.68 6.09) = 16.546% kept HN LYS+ 69 - HB3 ASP- 90 20.000% * 10.7730% (0.47 0.32 0.99) = 10.773% kept HN ALA 13 - HB3 ASP- 90 20.000% * 3.2648% (0.44 0.10 0.02) = 3.265% kept HN SER 95 - HB3 ASP- 90 20.000% * 0.5901% (0.41 0.02 0.02) = 0.590% Peak 1327 (7.28, 2.48, 41.22 ppm): 5 chemical-shift based assignments, quality = 0.724, support = 1.28, residual support = 4.32: QE PHE 91 - HB3 ASP- 90 20.000% * 51.8255% (0.77 1.30 4.66) = 51.826% kept QD PHE 16 - HB3 ASP- 90 20.000% * 46.6985% (0.69 1.30 4.07) = 46.699% kept HN ASP- 63 - HB3 ASP- 90 20.000% * 0.7558% (0.73 0.02 0.02) = 0.756% HE1 HIS 80 - HB3 ASP- 90 20.000% * 0.5802% (0.56 0.02 0.02) = 0.580% HN MET 46 - HB3 ASP- 90 20.000% * 0.1399% (0.14 0.02 0.02) = 0.140% Peak 1328 (3.59, 3.14, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.907, support = 5.83, residual support = 116.5: T HD3 PRO 17 - HB2 PHE 16 25.000% * 96.0059% (0.93 10.00 6.04 121.33) = 96.006% kept HA LYS+ 32 - HB2 PHE 16 25.000% * 2.7959% (0.52 1.00 1.05 0.24) = 2.796% kept HA2 GLY 25 - HB2 PHE 16 25.000% * 0.7040% (0.34 1.00 0.41 0.32) = 0.704% HA ALA 24 - HB2 PHE 16 25.000% * 0.4942% (0.96 1.00 0.10 0.02) = 0.494% Peak 1329 (3.85, 3.14, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.915, support = 5.87, residual support = 117.7: T HD2 PRO 17 - HB2 PHE 16 9.091% * 96.9780% (0.93 10.00 6.04 121.33) = 96.978% kept HA VAL 39 - HB2 PHE 16 9.091% * 1.4344% (0.48 1.00 0.57 1.50) = 1.434% kept QB SER 95 - HB2 PHE 16 9.091% * 1.0652% (0.56 1.00 0.37 0.02) = 1.065% kept HB THR 41 - HB2 PHE 16 9.091% * 0.2244% (0.56 1.00 0.08 0.02) = 0.224% QB SER 103 - HB2 PHE 16 9.091% * 0.0919% (0.88 1.00 0.02 0.02) = 0.092% HA1 GLY 64 - HB2 PHE 16 9.091% * 0.0744% (0.71 1.00 0.02 0.02) = 0.074% QB SER 113 - HB2 PHE 16 9.091% * 0.0385% (0.37 1.00 0.02 0.02) = 0.038% HA1 GLY 108 - HB2 PHE 16 9.091% * 0.0316% (0.30 1.00 0.02 0.02) = 0.032% HB3 SER 67 - HB2 PHE 16 9.091% * 0.0256% (0.25 1.00 0.02 0.14) = 0.026% HB3 SER 45 - HB2 PHE 16 9.091% * 0.0180% (0.17 1.00 0.02 0.02) = 0.018% HA LEU 68 - HB2 PHE 16 9.091% * 0.0180% (0.17 1.00 0.02 0.13) = 0.018% Peak 1330 (3.59, 2.91, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 6.1, residual support = 116.8: T HD3 PRO 17 - HB3 PHE 16 25.000% * 96.2719% (0.73 10.00 6.32 121.33) = 96.272% kept HA LYS+ 32 - HB3 PHE 16 25.000% * 1.9237% (0.31 1.00 0.94 0.24) = 1.924% kept HA2 GLY 25 - HB3 PHE 16 25.000% * 1.2863% (0.48 1.00 0.41 0.32) = 1.286% kept HA ALA 24 - HB3 PHE 16 25.000% * 0.5181% (0.79 1.00 0.10 0.02) = 0.518% Peak 1331 (3.85, 2.91, 39.93 ppm): 11 chemical-shift based assignments, quality = 0.832, support = 6.01, residual support = 114.9: T HD2 PRO 17 - HB3 PHE 16 9.091% * 94.6999% (0.86 10.00 6.32 121.33) = 94.700% kept HA VAL 39 - HB3 PHE 16 9.091% * 2.0822% (0.44 1.00 0.85 1.50) = 2.082% kept HA1 GLY 64 - HB3 PHE 16 9.091% * 1.4323% (0.66 1.00 0.39 0.02) = 1.432% kept QB SER 95 - HB3 PHE 16 9.091% * 0.9848% (0.51 1.00 0.35 0.02) = 0.985% HB THR 41 - HB3 PHE 16 9.091% * 0.5825% (0.51 1.00 0.21 0.02) = 0.582% QB SER 103 - HB3 PHE 16 9.091% * 0.0898% (0.81 1.00 0.02 0.02) = 0.090% QB SER 113 - HB3 PHE 16 9.091% * 0.0376% (0.34 1.00 0.02 0.02) = 0.038% HA1 GLY 108 - HB3 PHE 16 9.091% * 0.0309% (0.28 1.00 0.02 0.02) = 0.031% HB3 SER 67 - HB3 PHE 16 9.091% * 0.0250% (0.23 1.00 0.02 0.14) = 0.025% HB3 SER 45 - HB3 PHE 16 9.091% * 0.0175% (0.16 1.00 0.02 0.02) = 0.018% HA LEU 68 - HB3 PHE 16 9.091% * 0.0175% (0.16 1.00 0.02 0.13) = 0.018% Peak 1332 (3.59, 5.01, 55.13 ppm): 4 chemical-shift based assignments, quality = 0.623, support = 7.96, residual support = 116.0: O T HD3 PRO 17 - HA PHE 16 25.000% * 95.5625% (0.64 10.0 10.00 8.30 121.33) = 95.563% kept HA2 GLY 25 - HA PHE 16 25.000% * 1.9667% (0.42 1.0 1.00 0.63 0.32) = 1.967% kept HA LYS+ 32 - HA PHE 16 25.000% * 1.9565% (0.27 1.0 1.00 0.96 0.24) = 1.956% kept HA ALA 24 - HA PHE 16 25.000% * 0.5143% (0.69 1.0 1.00 0.10 0.02) = 0.514% Peak 1333 (3.85, 5.01, 55.13 ppm): 11 chemical-shift based assignments, quality = 0.739, support = 8.09, residual support = 118.3: O T HD2 PRO 17 - HA PHE 16 9.091% * 97.5168% (0.75 10.0 10.00 8.30 121.33) = 97.517% kept HA VAL 39 - HA PHE 16 9.091% * 1.1759% (0.39 1.0 1.00 0.47 1.50) = 1.176% kept QB SER 95 - HA PHE 16 9.091% * 0.7820% (0.45 1.0 1.00 0.27 0.02) = 0.782% HB THR 41 - HA PHE 16 9.091% * 0.2257% (0.45 1.0 1.00 0.08 0.02) = 0.226% QB SER 103 - HA PHE 16 9.091% * 0.0925% (0.71 1.0 1.00 0.02 0.02) = 0.092% HA1 GLY 64 - HA PHE 16 9.091% * 0.0749% (0.58 1.0 1.00 0.02 0.02) = 0.075% QB SER 113 - HA PHE 16 9.091% * 0.0387% (0.30 1.0 1.00 0.02 0.02) = 0.039% HA1 GLY 108 - HA PHE 16 9.091% * 0.0318% (0.25 1.0 1.00 0.02 0.02) = 0.032% HB3 SER 67 - HA PHE 16 9.091% * 0.0257% (0.20 1.0 1.00 0.02 0.14) = 0.026% HB3 SER 45 - HA PHE 16 9.091% * 0.0181% (0.14 1.0 1.00 0.02 0.02) = 0.018% HA LEU 68 - HA PHE 16 9.091% * 0.0181% (0.14 1.0 1.00 0.02 0.13) = 0.018% Peak 1334 (7.62, 3.14, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.873, support = 5.57, residual support = 105.7: O HN PHE 16 - HB2 PHE 16 20.000% * 95.7502% (0.88 10.0 5.79 110.29) = 95.750% kept HN TYR 77 - HB2 PHE 16 20.000% * 2.2193% (0.44 1.0 0.93 2.59) = 2.219% kept HD21 ASN 88 - HB2 PHE 16 20.000% * 1.9821% (0.97 1.0 0.37 0.02) = 1.982% kept HN ASP- 75 - HB2 PHE 16 20.000% * 0.0297% (0.27 1.0 0.02 0.02) = 0.030% HE21 GLN 56 - HB2 PHE 16 20.000% * 0.0187% (0.17 1.0 0.02 0.02) = 0.019% Peak 1335 (7.26, 3.14, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.79, residual support = 100.0: O QD PHE 16 - HB2 PHE 16 20.000% * 90.6232% (0.88 10.0 6.26 110.29) = 90.623% kept HN ASP- 63 - HB2 PHE 16 20.000% * 4.7665% (0.82 1.0 1.13 0.02) = 4.766% kept QE PHE 91 - HB2 PHE 16 20.000% * 4.5224% (0.64 1.0 1.38 0.43) = 4.522% kept HN MET 46 - HB2 PHE 16 20.000% * 0.0654% (0.64 1.0 0.02 0.02) = 0.065% HE1 HIS 80 - HB2 PHE 16 20.000% * 0.0225% (0.22 1.0 0.02 0.10) = 0.022% Peak 1336 (7.62, 2.91, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 5.94, residual support = 108.2: O HN PHE 16 - HB3 PHE 16 20.000% * 98.1391% (0.81 10.0 6.05 110.29) = 98.139% kept HD21 ASN 88 - HB3 PHE 16 20.000% * 1.7622% (0.90 1.0 0.32 0.02) = 1.762% kept HN TYR 77 - HB3 PHE 16 20.000% * 0.0491% (0.41 1.0 0.02 2.59) = 0.049% HN ASP- 75 - HB3 PHE 16 20.000% * 0.0304% (0.25 1.0 0.02 0.02) = 0.030% HE21 GLN 56 - HB3 PHE 16 20.000% * 0.0192% (0.16 1.0 0.02 0.02) = 0.019% Peak 1337 (7.36, 2.91, 39.93 ppm): 4 chemical-shift based assignments, quality = 0.722, support = 2.52, residual support = 92.7: QE PHE 16 - HB3 PHE 16 25.000% * 83.9953% (0.79 2.82 110.29) = 83.995% kept HN LYS+ 66 - HB3 PHE 16 25.000% * 13.1378% (0.31 1.12 0.50) = 13.138% kept HD22 ASN 12 - HB3 PHE 16 25.000% * 2.6329% (0.76 0.09 0.19) = 2.633% kept HN VAL 38 - HB3 PHE 16 25.000% * 0.2340% (0.31 0.02 0.12) = 0.234% Peak 1338 (7.27, 2.91, 39.93 ppm): 5 chemical-shift based assignments, quality = 0.901, support = 6.29, residual support = 99.4: O QD PHE 16 - HB3 PHE 16 20.000% * 90.0644% (0.91 10.0 6.85 110.29) = 90.064% kept QE PHE 91 - HB3 PHE 16 20.000% * 5.2823% (0.84 1.0 1.27 0.43) = 5.282% kept HN ASP- 63 - HB3 PHE 16 20.000% * 4.5786% (0.91 1.0 1.02 0.02) = 4.579% kept HE1 HIS 80 - HB3 PHE 16 20.000% * 0.0439% (0.44 1.0 0.02 0.10) = 0.044% HN MET 46 - HB3 PHE 16 20.000% * 0.0308% (0.31 1.0 0.02 0.02) = 0.031% Peak 1339 (8.94, 2.91, 39.93 ppm): 2 chemical-shift based assignments, quality = 0.476, support = 0.357, residual support = 0.288: HN SER 27 - HB3 PHE 16 50.000% * 95.2782% (0.48 0.37 0.30) = 95.278% kept HN LEU 7 - HB3 PHE 16 50.000% * 4.7218% (0.44 0.02 0.02) = 4.722% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1340 (7.62, 5.01, 55.13 ppm): 5 chemical-shift based assignments, quality = 0.715, support = 6.07, residual support = 107.9: O HN PHE 16 - HA PHE 16 20.000% * 97.8605% (0.71 10.0 6.19 110.29) = 97.860% kept HD21 ASN 88 - HA PHE 16 20.000% * 2.0412% (0.79 1.0 0.38 0.02) = 2.041% kept HN TYR 77 - HA PHE 16 20.000% * 0.0489% (0.36 1.0 0.02 2.59) = 0.049% HN ASP- 75 - HA PHE 16 20.000% * 0.0303% (0.22 1.0 0.02 0.02) = 0.030% HE21 GLN 56 - HA PHE 16 20.000% * 0.0191% (0.14 1.0 0.02 0.02) = 0.019% Peak 1341 (3.59, 1.98, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.789, support = 5.6, residual support = 73.5: O T HD3 PRO 17 - HG2 PRO 17 25.000% * 96.9990% (0.80 10.0 10.00 5.75 75.72) = 96.999% kept HA LYS+ 32 - HG2 PRO 17 25.000% * 1.5367% (0.34 1.0 1.00 0.74 4.70) = 1.537% kept HA2 GLY 25 - HG2 PRO 17 25.000% * 1.3593% (0.53 1.0 1.00 0.43 0.02) = 1.359% kept HA ALA 24 - HG2 PRO 17 25.000% * 0.1051% (0.87 1.0 1.00 0.02 0.02) = 0.105% Peak 1342 (4.62, 1.98, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.391, support = 4.91, residual support = 70.6: O T HA PRO 17 - HG2 PRO 17 25.000% * 93.2413% (0.38 10.0 10.00 5.22 75.72) = 93.241% kept HA ASP- 15 - HG2 PRO 17 25.000% * 5.1184% (0.53 1.0 1.00 0.78 0.52) = 5.118% kept HA THR 42 - HG2 PRO 17 25.000% * 1.4414% (0.99 1.0 1.00 0.12 0.02) = 1.441% kept HA TRP 117 - HG2 PRO 17 25.000% * 0.1989% (0.80 1.0 1.00 0.02 0.02) = 0.199% Peak 1343 (5.01, 1.98, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 6.53, residual support = 121.3: HA PHE 16 - HG2 PRO 17 100.000% *100.0000% (0.99 6.53 121.33) = 100.000% kept Peak 1344 (4.62, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.39, support = 4.37, residual support = 70.8: O HA PRO 17 - HG3 PRO 17 25.000% * 93.4700% (0.38 10.0 4.63 75.72) = 93.470% kept HA ASP- 15 - HG3 PRO 17 25.000% * 5.1310% (0.53 1.0 0.78 0.52) = 5.131% kept HA THR 42 - HG3 PRO 17 25.000% * 1.1996% (0.99 1.0 0.10 0.02) = 1.200% kept HA TRP 117 - HG3 PRO 17 25.000% * 0.1994% (0.80 1.0 0.02 0.02) = 0.199% Peak 1345 (5.01, 1.85, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 5.9, residual support = 121.3: HA PHE 16 - HG3 PRO 17 100.000% *100.0000% (0.99 5.90 121.33) = 100.000% kept Peak 1346 (1.01, 1.98, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.919, support = 0.93, residual support = 0.39: QG2 THR 106 - HG2 PRO 17 20.000% * 28.2733% (0.96 0.97 0.43) = 28.273% kept QG1 VAL 38 - HG2 PRO 17 20.000% * 26.6044% (1.00 0.89 0.45) = 26.604% kept QG2 THR 62 - HG2 PRO 17 20.000% * 26.0587% (0.76 1.13 0.46) = 26.059% kept QG1 VAL 43 - HG2 PRO 17 20.000% * 18.8780% (0.96 0.65 0.16) = 18.878% kept QG2 THR 41 - HG2 PRO 17 20.000% * 0.1856% (0.31 0.02 0.02) = 0.186% Peak 1347 (1.58, 1.98, 27.31 ppm): 12 chemical-shift based assignments, quality = 0.793, support = 0.484, residual support = 0.188: QG2 THR 10 - HG2 PRO 17 8.333% * 59.5396% (0.79 1.00 0.78 0.11) = 59.540% kept T HG3 LYS+ 34 - HG2 PRO 17 8.333% * 19.1227% (0.99 10.00 0.02 0.57) = 19.123% kept QD LYS+ 69 - HG2 PRO 17 8.333% * 8.2216% (0.57 1.00 0.15 0.13) = 8.222% kept HB3 LEU 37 - HG2 PRO 17 8.333% * 2.4962% (0.20 1.00 0.13 0.02) = 2.496% kept QD LYS+ 58 - HG2 PRO 17 8.333% * 1.8911% (0.98 1.00 0.02 0.02) = 1.891% kept HG2 ARG+ 47 - HG2 PRO 17 8.333% * 1.8620% (0.96 1.00 0.02 0.02) = 1.862% kept QB ARG+ 115 - HG2 PRO 17 8.333% * 1.7810% (0.92 1.00 0.02 0.02) = 1.781% kept HB2 LEU 57 - HG2 PRO 17 8.333% * 1.6736% (0.87 1.00 0.02 0.02) = 1.674% kept HB3 LYS+ 58 - HG2 PRO 17 8.333% * 1.4563% (0.75 1.00 0.02 0.02) = 1.456% kept HB3 GLN 49 - HG2 PRO 17 8.333% * 0.8650% (0.45 1.00 0.02 0.02) = 0.865% QD LYS+ 66 - HG2 PRO 17 8.333% * 0.7932% (0.41 1.00 0.02 0.02) = 0.793% HB3 LYS+ 69 - HG2 PRO 17 8.333% * 0.2977% (0.15 1.00 0.02 0.13) = 0.298% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1348 (1.01, 1.85, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 0.703, residual support = 0.399: QG2 THR 62 - HG3 PRO 17 25.000% * 31.0381% (0.99 0.75 0.46) = 31.038% kept QG2 THR 106 - HG3 PRO 17 25.000% * 27.5227% (0.95 0.69 0.43) = 27.523% kept QG1 VAL 38 - HG3 PRO 17 25.000% * 25.0746% (0.80 0.75 0.45) = 25.075% kept QG1 VAL 43 - HG3 PRO 17 25.000% * 16.3646% (0.69 0.57 0.16) = 16.365% kept Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1349 (1.82, 4.63, 62.58 ppm): 8 chemical-shift based assignments, quality = 0.735, support = 1.26, residual support = 4.56: HB2 LEU 35 - HA PRO 17 12.500% * 33.3351% (0.85 1.45 5.84) = 33.335% kept HG LEU 35 - HA PRO 17 12.500% * 28.8169% (0.85 1.25 5.84) = 28.817% kept HG2 LYS+ 32 - HA PRO 17 12.500% * 19.6392% (0.48 1.50 4.70) = 19.639% kept HB3 MET 46 - HA PRO 17 12.500% * 10.3710% (0.92 0.42 0.02) = 10.371% kept QG2 THR 10 - HA PRO 17 12.500% * 5.8322% (0.17 1.24 0.11) = 5.832% kept HB2 LEU 50 - HA PRO 17 12.500% * 1.7829% (0.38 0.17 0.02) = 1.783% kept HB3 LYS+ 58 - HA PRO 17 12.500% * 0.1460% (0.27 0.02 0.02) = 0.146% QB GLU- 3 - HA PRO 17 12.500% * 0.0769% (0.14 0.02 0.02) = 0.077% Peak 1350 (1.99, 4.63, 62.58 ppm): 11 chemical-shift based assignments, quality = 0.775, support = 4.86, residual support = 69.5: O T HG2 PRO 17 - HA PRO 17 9.091% * 91.8176% (0.80 10.0 10.00 5.22 75.72) = 91.818% kept HB ILE 9 - HA PRO 17 9.091% * 4.0610% (0.60 1.0 1.00 1.19 0.22) = 4.061% kept HG3 MET 46 - HA PRO 17 9.091% * 1.4954% (0.38 1.0 1.00 0.69 0.02) = 1.495% kept HB2 GLU- 19 - HA PRO 17 9.091% * 1.4227% (0.83 1.0 1.00 0.30 0.02) = 1.423% kept HB3 MET 26 - HA PRO 17 9.091% * 0.9539% (0.89 1.0 1.00 0.19 0.02) = 0.954% QG MET 102 - HA PRO 17 9.091% * 0.0809% (0.70 1.0 1.00 0.02 0.02) = 0.081% HB3 LYS+ 34 - HA PRO 17 9.091% * 0.0515% (0.45 1.0 1.00 0.02 0.57) = 0.052% HB2 LYS+ 33 - HA PRO 17 9.091% * 0.0435% (0.38 1.0 1.00 0.02 0.02) = 0.044% HG3 GLU- 60 - HA PRO 17 9.091% * 0.0264% (0.23 1.0 1.00 0.02 0.02) = 0.026% HG3 PRO 23 - HA PRO 17 9.091% * 0.0236% (0.20 1.0 1.00 0.02 0.02) = 0.024% HB3 GLU- 36 - HA PRO 17 9.091% * 0.0236% (0.20 1.0 1.00 0.02 0.02) = 0.024% Peak 1351 (2.90, 3.85, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.461, support = 5.44, residual support = 102.9: T HB3 PHE 16 - HD2 PRO 17 12.500% * 84.7803% (0.40 10.00 6.32 121.33) = 84.780% kept HD3 ARG+ 74 - HD2 PRO 17 12.500% * 6.0493% (0.79 1.00 0.73 0.02) = 6.049% kept HE3 LYS+ 33 - HD2 PRO 17 12.500% * 5.4838% (0.98 1.00 0.53 0.02) = 5.484% kept HB2 ASP- 70 - HD2 PRO 17 12.500% * 1.7249% (0.52 1.00 0.32 0.19) = 1.725% kept HB2 ASP- 63 - HD2 PRO 17 12.500% * 1.5640% (0.52 1.00 0.29 0.02) = 1.564% kept HB2 ASP- 54 - HD2 PRO 17 12.500% * 0.2044% (0.98 1.00 0.02 0.02) = 0.204% HB2 ASP- 30 - HD2 PRO 17 12.500% * 0.1085% (0.52 1.00 0.02 0.02) = 0.108% HB3 TYR 100 - HD2 PRO 17 12.500% * 0.0848% (0.40 1.00 0.02 0.02) = 0.085% Peak 1352 (3.13, 3.85, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.816, support = 5.9, residual support = 118.0: T HB2 PHE 16 - HD2 PRO 17 50.000% * 97.2715% (0.82 10.00 6.04 121.33) = 97.272% kept HA VAL 73 - HD2 PRO 17 50.000% * 2.7285% (0.60 1.00 0.77 0.31) = 2.728% kept Peak 1353 (2.91, 3.59, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.633, support = 5.66, residual support = 107.5: T HB3 PHE 16 - HD3 PRO 17 12.500% * 88.6269% (0.63 10.00 6.32 121.33) = 88.627% kept HE3 LYS+ 33 - HD3 PRO 17 12.500% * 4.1125% (0.71 1.00 0.82 0.02) = 4.113% kept HB2 ASP- 70 - HD3 PRO 17 12.500% * 2.9863% (0.71 1.00 0.59 0.19) = 2.986% kept HD3 ARG+ 74 - HD3 PRO 17 12.500% * 1.9136% (0.82 1.00 0.33 0.02) = 1.914% kept HB2 ASP- 63 - HD3 PRO 17 12.500% * 1.4177% (0.71 1.00 0.28 0.02) = 1.418% kept HB2 ASP- 30 - HD3 PRO 17 12.500% * 0.8212% (0.71 1.00 0.16 0.02) = 0.821% HB2 ASP- 54 - HD3 PRO 17 12.500% * 0.1040% (0.74 1.00 0.02 0.02) = 0.104% HB3 TYR 100 - HD3 PRO 17 12.500% * 0.0179% (0.13 1.00 0.02 0.02) = 0.018% Peak 1354 (3.14, 3.59, 50.93 ppm): 2 chemical-shift based assignments, quality = 0.815, support = 6.0, residual support = 120.5: T HB2 PHE 16 - HD3 PRO 17 50.000% * 99.3326% (0.82 10.00 6.04 121.33) = 99.333% kept HA VAL 73 - HD3 PRO 17 50.000% * 0.6674% (0.20 1.00 0.54 0.31) = 0.667% Peak 1355 (5.01, 3.59, 50.93 ppm): 1 chemical-shift based assignment, quality = 0.82, support = 8.3, residual support = 121.3: O T HA PHE 16 - HD3 PRO 17 100.000% *100.0000% (0.82 10.0 10.00 8.30 121.33) = 100.000% kept Peak 1356 (5.01, 3.85, 50.93 ppm): 1 chemical-shift based assignment, quality = 0.975, support = 8.3, residual support = 121.3: O T HA PHE 16 - HD2 PRO 17 100.000% *100.0000% (0.98 10.0 10.00 8.30 121.33) = 100.000% kept Peak 1357 (4.63, 3.85, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.766, support = 5.75, residual support = 65.3: O HA PRO 17 - HD2 PRO 17 14.286% * 86.1625% (0.75 10.0 1.00 6.26 75.72) = 86.162% kept HA ASP- 15 - HD2 PRO 17 14.286% * 13.4056% (0.88 1.0 1.00 2.65 0.52) = 13.406% kept T HA SER 67 - HD2 PRO 17 14.286% * 0.2231% (0.19 1.0 10.00 0.02 0.02) = 0.223% HA THR 42 - HD2 PRO 17 14.286% * 0.0978% (0.85 1.0 1.00 0.02 0.02) = 0.098% HA TRP 117 - HD2 PRO 17 14.286% * 0.0464% (0.40 1.0 1.00 0.02 0.02) = 0.046% HA ARG+ 47 - HD2 PRO 17 14.286% * 0.0423% (0.37 1.0 1.00 0.02 0.02) = 0.042% HA LEU 61 - HD2 PRO 17 14.286% * 0.0223% (0.19 1.0 1.00 0.02 0.02) = 0.022% Peak 1358 (4.63, 3.59, 50.93 ppm): 7 chemical-shift based assignments, quality = 0.641, support = 5.82, residual support = 65.5: O HA PRO 17 - HD3 PRO 17 14.286% * 86.4414% (0.63 10.0 6.33 75.72) = 86.441% kept HA ASP- 15 - HD3 PRO 17 14.286% * 13.3267% (0.74 1.0 2.63 0.52) = 13.327% kept HA THR 42 - HD3 PRO 17 14.286% * 0.0981% (0.71 1.0 0.02 0.02) = 0.098% HA TRP 117 - HD3 PRO 17 14.286% * 0.0465% (0.34 1.0 0.02 0.02) = 0.047% HA ARG+ 47 - HD3 PRO 17 14.286% * 0.0425% (0.31 1.0 0.02 0.02) = 0.042% HA SER 67 - HD3 PRO 17 14.286% * 0.0224% (0.16 1.0 0.02 0.02) = 0.022% HA LEU 61 - HD3 PRO 17 14.286% * 0.0224% (0.16 1.0 0.02 0.02) = 0.022% Peak 1359 (8.86, 4.63, 62.58 ppm): 3 chemical-shift based assignments, quality = 0.901, support = 3.87, residual support = 10.6: O HN MET 18 - HA PRO 17 33.333% * 99.8879% (0.90 10.0 3.87 10.59) = 99.888% kept HN TYR 5 - HA PRO 17 33.333% * 0.0983% (0.89 1.0 0.02 0.37) = 0.098% HN THR 62 - HA PRO 17 33.333% * 0.0138% (0.12 1.0 0.02 0.46) = 0.014% Peak 1360 (8.87, 1.98, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.961, support = 4.24, residual support = 10.6: HN MET 18 - HG2 PRO 17 50.000% * 99.6294% (0.96 4.26 10.59) = 99.629% kept HN TYR 5 - HG2 PRO 17 50.000% * 0.3706% (0.76 0.02 0.37) = 0.371% Peak 1361 (7.26, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.768, support = 5.78, residual support = 97.5: QD PHE 16 - HD3 PRO 17 20.000% * 80.2151% (0.79 6.92 121.33) = 80.215% kept QE PHE 91 - HD3 PRO 17 20.000% * 13.0729% (0.63 1.42 1.35) = 13.073% kept HN ASP- 63 - HD3 PRO 17 20.000% * 6.5115% (0.76 0.59 0.02) = 6.512% kept HN MET 46 - HD3 PRO 17 20.000% * 0.1264% (0.43 0.02 0.02) = 0.126% HE1 HIS 80 - HD3 PRO 17 20.000% * 0.0741% (0.25 0.02 0.02) = 0.074% Peak 1362 (7.62, 3.59, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.532, support = 5.57, residual support = 112.9: HN PHE 16 - HD3 PRO 17 20.000% * 93.0501% (0.53 5.97 121.33) = 93.050% kept HN ASP- 75 - HD3 PRO 17 20.000% * 3.7509% (0.43 0.30 0.02) = 3.751% kept HD21 ASN 88 - HD3 PRO 17 20.000% * 2.6682% (0.78 0.12 0.02) = 2.668% kept HN TYR 77 - HD3 PRO 17 20.000% * 0.3499% (0.60 0.02 0.02) = 0.350% HE21 GLN 56 - HD3 PRO 17 20.000% * 0.1809% (0.31 0.02 0.02) = 0.181% Peak 1363 (7.29, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.617, support = 5.45, residual support = 86.2: QD PHE 16 - HD2 PRO 17 25.000% * 70.8438% (0.56 7.18 121.33) = 70.844% kept QE PHE 91 - HD2 PRO 17 25.000% * 21.2763% (0.82 1.46 1.35) = 21.276% kept HN ASP- 63 - HD2 PRO 17 25.000% * 7.5385% (0.64 0.67 0.02) = 7.539% kept HE1 HIS 80 - HD2 PRO 17 25.000% * 0.3415% (0.96 0.02 0.02) = 0.341% Peak 1364 (7.63, 3.85, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.925, support = 5.31, residual support = 107.0: HN PHE 16 - HD2 PRO 17 25.000% * 88.1741% (0.98 5.82 121.33) = 88.174% kept HN GLY 72 - HD2 PRO 17 25.000% * 5.9230% (0.15 2.53 0.30) = 5.923% kept HD21 ASN 88 - HD2 PRO 17 25.000% * 5.8354% (0.82 0.46 0.02) = 5.835% kept HN TYR 77 - HD2 PRO 17 25.000% * 0.0675% (0.22 0.02 0.02) = 0.067% Peak 1365 (4.68, 4.68, 54.81 ppm): 2 diagonal assignments: * HA MET 18 - HA MET 18 (0.75) kept HA ARG+ 47 - HA ARG+ 47 (0.03) kept Peak 1366 (2.27, 4.68, 54.81 ppm): 8 chemical-shift based assignments, quality = 0.649, support = 2.09, residual support = 24.2: HG2 GLU- 19 - HA MET 18 12.500% * 72.0324% (0.71 2.60 33.29) = 72.032% kept HB2 GLN 49 - HA MET 18 12.500% * 20.4969% (0.65 0.81 0.14) = 20.497% kept HB2 GLN 49 - HA ARG+ 47 12.500% * 4.8876% (0.13 0.97 2.98) = 4.888% kept HB3 TYR 22 - HA ARG+ 47 12.500% * 1.2364% (0.14 0.22 0.02) = 1.236% kept HB3 TYR 22 - HA MET 18 12.500% * 0.5738% (0.73 0.02 0.13) = 0.574% HB VAL 84 - HA MET 18 12.500% * 0.5537% (0.71 0.02 0.02) = 0.554% HB VAL 84 - HA ARG+ 47 12.500% * 0.1096% (0.14 0.02 8.63) = 0.110% HG2 GLU- 19 - HA ARG+ 47 12.500% * 0.1096% (0.14 0.02 0.02) = 0.110% Peak 1367 (2.02, 4.68, 54.81 ppm): 28 chemical-shift based assignments, quality = 0.629, support = 2.97, residual support = 28.2: O T QB MET 18 - HA MET 18 3.571% * 83.3205% (0.71 10.0 10.00 3.21 30.10) = 83.321% kept T QB MET 18 - HA ARG+ 47 3.571% * 4.7411% (0.14 1.0 10.00 0.58 0.02) = 4.741% kept HB2 GLU- 19 - HA MET 18 3.571% * 3.2483% (0.17 1.0 1.00 3.31 33.29) = 3.248% kept HG3 MET 46 - HA ARG+ 47 3.571% * 2.5430% (0.10 1.0 1.00 4.25 70.70) = 2.543% kept HB ILE 9 - HA MET 18 3.571% * 2.4471% (0.33 1.0 1.00 1.24 10.99) = 2.447% kept HB ILE 79 - HA MET 18 3.571% * 1.7821% (0.74 1.0 1.00 0.41 0.14) = 1.782% kept HG3 GLN 49 - HA MET 18 3.571% * 1.2330% (0.42 1.0 1.00 0.49 0.14) = 1.233% kept QB LYS+ 99 - HA MET 18 3.571% * 0.0879% (0.74 1.0 1.00 0.02 0.02) = 0.088% HB VAL 114 - HA MET 18 3.571% * 0.0863% (0.73 1.0 1.00 0.02 0.02) = 0.086% HG3 GLU- 60 - HA MET 18 3.571% * 0.0764% (0.65 1.0 1.00 0.02 0.02) = 0.076% HB VAL 97 - HA MET 18 3.571% * 0.0736% (0.62 1.0 1.00 0.02 0.02) = 0.074% QG MET 96 - HA MET 18 3.571% * 0.0673% (0.57 1.0 1.00 0.02 0.02) = 0.067% HG3 MET 46 - HA MET 18 3.571% * 0.0605% (0.51 1.0 1.00 0.02 0.02) = 0.061% HB3 LYS+ 34 - HA MET 18 3.571% * 0.0534% (0.45 1.0 1.00 0.02 0.02) = 0.053% QG MET 102 - HA MET 18 3.571% * 0.0300% (0.25 1.0 1.00 0.02 0.02) = 0.030% HB ILE 79 - HA ARG+ 47 3.571% * 0.0174% (0.15 1.0 1.00 0.02 2.44) = 0.017% QB LYS+ 99 - HA ARG+ 47 3.571% * 0.0174% (0.15 1.0 1.00 0.02 0.02) = 0.017% HB VAL 114 - HA ARG+ 47 3.571% * 0.0171% (0.14 1.0 1.00 0.02 0.02) = 0.017% HG3 GLU- 60 - HA ARG+ 47 3.571% * 0.0151% (0.13 1.0 1.00 0.02 0.02) = 0.015% HB VAL 97 - HA ARG+ 47 3.571% * 0.0146% (0.12 1.0 1.00 0.02 0.02) = 0.015% HB3 MET 26 - HA MET 18 3.571% * 0.0136% (0.12 1.0 1.00 0.02 0.02) = 0.014% QG MET 96 - HA ARG+ 47 3.571% * 0.0133% (0.11 1.0 1.00 0.02 0.02) = 0.013% HB3 LYS+ 34 - HA ARG+ 47 3.571% * 0.0106% (0.09 1.0 1.00 0.02 0.02) = 0.011% HG3 GLN 49 - HA ARG+ 47 3.571% * 0.0099% (0.08 1.0 1.00 0.02 2.98) = 0.010% HB ILE 9 - HA ARG+ 47 3.571% * 0.0078% (0.07 1.0 1.00 0.02 1.17) = 0.008% QG MET 102 - HA ARG+ 47 3.571% * 0.0059% (0.05 1.0 1.00 0.02 0.02) = 0.006% HB2 GLU- 19 - HA ARG+ 47 3.571% * 0.0039% (0.03 1.0 1.00 0.02 0.02) = 0.004% HB3 MET 26 - HA ARG+ 47 3.571% * 0.0027% (0.02 1.0 1.00 0.02 0.02) = 0.003% Peak 1368 (2.02, 2.58, 31.84 ppm): 14 chemical-shift based assignments, quality = 0.162, support = 2.69, residual support = 29.4: O T QB MET 18 - QG MET 18 7.143% * 93.8761% (0.17 10.0 10.00 2.75 30.10) = 93.876% kept HB2 GLU- 19 - QG MET 18 7.143% * 3.4090% (0.04 1.0 1.00 3.09 33.29) = 3.409% kept T HB ILE 79 - QG MET 18 7.143% * 0.9902% (0.18 1.0 10.00 0.02 0.14) = 0.990% HG3 MET 46 - QG MET 18 7.143% * 0.6731% (0.12 1.0 1.00 0.20 0.02) = 0.673% T HB ILE 9 - QG MET 18 7.143% * 0.4449% (0.08 1.0 10.00 0.02 10.99) = 0.445% QB LYS+ 99 - QG MET 18 7.143% * 0.0990% (0.18 1.0 1.00 0.02 0.02) = 0.099% HB VAL 114 - QG MET 18 7.143% * 0.0973% (0.18 1.0 1.00 0.02 0.02) = 0.097% HG3 GLU- 60 - QG MET 18 7.143% * 0.0861% (0.16 1.0 1.00 0.02 0.02) = 0.086% HB VAL 97 - QG MET 18 7.143% * 0.0829% (0.15 1.0 1.00 0.02 0.02) = 0.083% QG MET 96 - QG MET 18 7.143% * 0.0758% (0.14 1.0 1.00 0.02 0.02) = 0.076% HB3 LYS+ 34 - QG MET 18 7.143% * 0.0602% (0.11 1.0 1.00 0.02 0.02) = 0.060% HG3 GLN 49 - QG MET 18 7.143% * 0.0562% (0.10 1.0 1.00 0.02 0.14) = 0.056% QG MET 102 - QG MET 18 7.143% * 0.0339% (0.06 1.0 1.00 0.02 0.02) = 0.034% HB3 MET 26 - QG MET 18 7.143% * 0.0153% (0.03 1.0 1.00 0.02 0.02) = 0.015% Peak 1369 (1.11, 2.58, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.141, support = 1.6, residual support = 4.59: HG3 LYS+ 20 - QG MET 18 11.111% * 51.8066% (0.17 1.95 4.64) = 51.807% kept HB3 LYS+ 20 - QG MET 18 11.111% * 24.3482% (0.13 1.21 4.64) = 24.348% kept QG2 THR 10 - QG MET 18 11.111% * 15.2052% (0.05 1.82 6.22) = 15.205% kept QG2 THR 11 - QG MET 18 11.111% * 5.9759% (0.16 0.24 1.80) = 5.976% kept HG3 ARG+ 78 - QG MET 18 11.111% * 1.4552% (0.07 0.13 0.02) = 1.455% kept HG3 LYS+ 32 - QG MET 18 11.111% * 0.3792% (0.12 0.02 0.11) = 0.379% QG2 THR 2 - QG MET 18 11.111% * 0.3125% (0.10 0.02 0.02) = 0.313% QG2 THR 14 - QG MET 18 11.111% * 0.2904% (0.10 0.02 0.02) = 0.290% HB3 LEU 68 - QG MET 18 11.111% * 0.2269% (0.07 0.02 0.02) = 0.227% Peak 1370 (0.84, 2.58, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.14, support = 1.03, residual support = 5.1: T QD1 LEU 50 - QG MET 18 9.091% * 29.7874% (0.07 10.00 0.56 0.47) = 29.787% kept QG2 ILE 9 - QG MET 18 9.091% * 23.4119% (0.18 1.00 1.67 10.99) = 23.412% kept QD1 ILE 9 - QG MET 18 9.091% * 21.5362% (0.17 1.00 1.59 10.99) = 21.536% kept QG2 ILE 79 - QG MET 18 9.091% * 10.4618% (0.16 1.00 0.83 0.14) = 10.462% kept QG1 VAL 84 - QG MET 18 9.091% * 4.4870% (0.18 1.00 0.32 0.02) = 4.487% kept QG2 VAL 39 - QG MET 18 9.091% * 3.8696% (0.18 1.00 0.27 0.02) = 3.870% kept QD1 LEU 68 - QG MET 18 9.091% * 3.0255% (0.14 1.00 0.28 0.02) = 3.025% kept QD2 LEU 37 - QG MET 18 9.091% * 2.8899% (0.12 1.00 0.30 0.02) = 2.890% kept QG2 VAL 84 - QG MET 18 9.091% * 0.2598% (0.17 1.00 0.02 0.02) = 0.260% HG LEU 71 - QG MET 18 9.091% * 0.2151% (0.14 1.00 0.02 0.02) = 0.215% QD1 LEU 7 - QG MET 18 9.091% * 0.0557% (0.04 1.00 0.02 0.02) = 0.056% Peak 1371 (1.02, 2.03, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.665, support = 1.26, residual support = 1.43: QG2 THR 62 - QB MET 18 20.000% * 41.3585% (0.92 1.23 0.93) = 41.359% kept QG2 THR 106 - QB MET 18 20.000% * 18.1304% (0.73 0.68 0.33) = 18.130% kept QG1 VAL 38 - QB MET 18 20.000% * 17.6346% (0.54 0.90 0.49) = 17.635% kept QG2 THR 10 - QB MET 18 20.000% * 14.4651% (0.14 2.91 6.22) = 14.465% kept QG1 VAL 43 - QB MET 18 20.000% * 8.4115% (0.43 0.54 0.02) = 8.411% kept Peak 1372 (1.09, 2.03, 36.04 ppm): 6 chemical-shift based assignments, quality = 0.653, support = 0.951, residual support = 4.7: T HG3 LYS+ 20 - QB MET 18 16.667% * 79.6243% (0.73 10.00 0.67 4.64) = 79.624% kept QG2 THR 10 - QB MET 18 16.667% * 12.1733% (0.26 1.00 2.91 6.22) = 12.173% kept HB3 LYS+ 20 - QB MET 18 16.667% * 3.9217% (0.19 1.00 1.28 4.64) = 3.922% kept QG2 THR 11 - QB MET 18 16.667% * 3.8873% (0.83 1.00 0.29 1.80) = 3.887% kept HG3 LYS+ 32 - QB MET 18 16.667% * 0.3071% (0.95 1.00 0.02 0.11) = 0.307% QB ALA 81 - QB MET 18 16.667% * 0.0862% (0.27 1.00 0.02 0.02) = 0.086% Peak 1373 (0.84, 2.03, 36.04 ppm): 11 chemical-shift based assignments, quality = 0.698, support = 1.05, residual support = 7.2: QG2 ILE 9 - QB MET 18 9.091% * 36.9540% (0.83 1.44 10.99) = 36.954% kept QD1 ILE 9 - QB MET 18 9.091% * 28.2600% (0.73 1.25 10.99) = 28.260% kept QG2 VAL 84 - QB MET 18 9.091% * 9.5276% (0.95 0.32 0.02) = 9.528% kept QD2 LEU 37 - QB MET 18 9.091% * 7.6446% (0.39 0.63 0.02) = 7.645% kept QD1 LEU 50 - QB MET 18 9.091% * 5.7446% (0.17 1.11 0.47) = 5.745% kept QD1 LEU 68 - QB MET 18 9.091% * 5.3127% (0.47 0.37 0.02) = 5.313% kept QG2 VAL 39 - QB MET 18 9.091% * 2.7248% (0.86 0.10 0.02) = 2.725% kept QD2 LEU 61 - QB MET 18 9.091% * 2.1694% (0.30 0.24 0.02) = 2.169% kept QG2 ILE 79 - QB MET 18 9.091% * 0.5936% (0.96 0.02 0.14) = 0.594% HG LEU 71 - QB MET 18 9.091% * 0.5729% (0.92 0.02 0.02) = 0.573% QG1 VAL 84 - QB MET 18 9.091% * 0.4958% (0.80 0.02 0.02) = 0.496% Peak 1374 (0.73, 4.68, 54.81 ppm): 16 chemical-shift based assignments, quality = 0.216, support = 2.16, residual support = 11.6: QG2 ILE 48 - HA ARG+ 47 6.250% * 43.3901% (0.09 1.00 4.46 25.92) = 43.390% kept QD2 LEU 35 - HA MET 18 6.250% * 28.6811% (0.51 1.00 0.52 0.75) = 28.681% kept T QD1 LEU 61 - HA ARG+ 47 6.250% * 12.6184% (0.03 10.00 0.45 0.28) = 12.618% kept QG2 ILE 48 - HA MET 18 6.250% * 4.9133% (0.45 1.00 0.10 1.19) = 4.913% kept QD2 LEU 35 - HA ARG+ 47 6.250% * 3.1971% (0.10 1.00 0.29 0.02) = 3.197% kept QG2 VAL 73 - HA ARG+ 47 6.250% * 2.2560% (0.07 1.00 0.31 0.02) = 2.256% kept QG1 VAL 4 - HA MET 18 6.250% * 0.9175% (0.42 1.00 0.02 0.02) = 0.917% QD1 ILE 79 - HA MET 18 6.250% * 0.7888% (0.36 1.00 0.02 0.14) = 0.789% QD1 LEU 57 - HA MET 18 6.250% * 0.7888% (0.36 1.00 0.02 0.02) = 0.789% QG2 VAL 4 - HA MET 18 6.250% * 0.7888% (0.36 1.00 0.02 0.02) = 0.789% QG2 VAL 73 - HA MET 18 6.250% * 0.7265% (0.33 1.00 0.02 0.02) = 0.727% QD1 LEU 61 - HA MET 18 6.250% * 0.2838% (0.13 1.00 0.02 0.02) = 0.284% QG1 VAL 4 - HA ARG+ 47 6.250% * 0.1816% (0.08 1.00 0.02 0.02) = 0.182% QD1 ILE 79 - HA ARG+ 47 6.250% * 0.1561% (0.07 1.00 0.02 2.44) = 0.156% QG2 VAL 4 - HA ARG+ 47 6.250% * 0.1561% (0.07 1.00 0.02 0.02) = 0.156% QD1 LEU 57 - HA ARG+ 47 6.250% * 0.1561% (0.07 1.00 0.02 0.21) = 0.156% Peak 1375 (0.88, 4.68, 54.81 ppm): 12 chemical-shift based assignments, quality = 0.419, support = 0.417, residual support = 0.387: QD1 LEU 50 - HA MET 18 8.333% * 63.7332% (0.42 0.60 0.47) = 63.733% kept QG2 VAL 38 - HA MET 18 8.333% * 14.3051% (0.60 0.09 0.49) = 14.305% kept QD1 LEU 68 - HA MET 18 8.333% * 8.1739% (0.17 0.19 0.02) = 8.174% kept QG1 VAL 114 - HA MET 18 8.333% * 3.7457% (0.74 0.02 0.02) = 3.746% kept QD1 LEU 50 - HA ARG+ 47 8.333% * 3.6518% (0.08 0.17 0.33) = 3.652% kept QD1 LEU 7 - HA MET 18 8.333% * 3.0261% (0.60 0.02 0.02) = 3.026% kept QD2 LEU 37 - HA MET 18 8.333% * 1.0507% (0.21 0.02 0.02) = 1.051% kept QG1 VAL 114 - HA ARG+ 47 8.333% * 0.7413% (0.15 0.02 0.02) = 0.741% QD1 LEU 7 - HA ARG+ 47 8.333% * 0.5989% (0.12 0.02 0.02) = 0.599% QG2 VAL 38 - HA ARG+ 47 8.333% * 0.5989% (0.12 0.02 0.02) = 0.599% QD2 LEU 37 - HA ARG+ 47 8.333% * 0.2079% (0.04 0.02 0.02) = 0.208% QD1 LEU 68 - HA ARG+ 47 8.333% * 0.1665% (0.03 0.02 0.02) = 0.167% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1376 (4.67, 2.03, 36.04 ppm): 7 chemical-shift based assignments, quality = 0.654, support = 2.69, residual support = 23.2: O T HA MET 18 - QB MET 18 14.286% * 75.4987% (0.69 10.0 10.00 3.21 30.10) = 75.499% kept T HA ARG+ 47 - QB MET 18 14.286% * 18.1322% (0.58 1.0 10.00 0.58 0.02) = 18.132% kept HA PRO 17 - QB MET 18 14.286% * 4.4711% (0.24 1.0 1.00 3.45 10.59) = 4.471% kept HA LEU 61 - QB MET 18 14.286% * 1.7484% (0.80 1.0 1.00 0.40 0.02) = 1.748% kept HA SER 67 - QB MET 18 14.286% * 0.0868% (0.80 1.0 1.00 0.02 0.02) = 0.087% HA SER 27 - QB MET 18 14.286% * 0.0466% (0.43 1.0 1.00 0.02 0.02) = 0.047% HA ASP- 15 - QB MET 18 14.286% * 0.0160% (0.15 1.0 1.00 0.02 0.02) = 0.016% Peak 1377 (8.58, 2.58, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.13, support = 5.26, residual support = 31.8: HN GLU- 19 - QG MET 18 33.333% * 95.4528% (0.13 5.50 33.29) = 95.453% kept HN GLU- 94 - QG MET 18 33.333% * 4.1891% (0.12 0.26 0.02) = 4.189% kept HN LEU 57 - QG MET 18 33.333% * 0.3581% (0.04 0.08 0.02) = 0.358% Peak 1378 (8.86, 2.58, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 3.25, residual support = 26.7: HN MET 18 - QG MET 18 33.333% * 88.5698% (0.17 3.61 30.10) = 88.570% kept HN TYR 5 - QG MET 18 33.333% * 11.3517% (0.18 0.46 0.70) = 11.352% kept HN THR 62 - QG MET 18 33.333% * 0.0784% (0.03 0.02 0.93) = 0.078% Peak 1379 (8.59, 2.03, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.87, support = 4.76, residual support = 30.3: HN GLU- 19 - QB MET 18 20.000% * 90.8899% (0.92 5.18 33.29) = 90.890% kept HN LEU 57 - QB MET 18 20.000% * 4.0806% (0.43 0.50 0.02) = 4.081% kept HN GLU- 94 - QB MET 18 20.000% * 2.8099% (0.36 0.41 0.02) = 2.810% kept HN LEU 61 - QB MET 18 20.000% * 2.1559% (0.19 0.60 0.02) = 2.156% kept HN MET 1 - QB MET 18 20.000% * 0.0637% (0.17 0.02 0.02) = 0.064% Peak 1380 (8.86, 2.03, 36.04 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 3.44, residual support = 29.4: O HN MET 18 - QB MET 18 33.333% * 97.5326% (0.92 10.0 3.51 30.10) = 97.533% kept HN TYR 5 - QB MET 18 33.333% * 2.4518% (0.94 1.0 0.50 0.70) = 2.452% kept HN THR 62 - QB MET 18 33.333% * 0.0156% (0.15 1.0 0.02 0.93) = 0.016% Peak 1381 (9.12, 2.03, 36.04 ppm): 2 chemical-shift based assignments, quality = 0.676, support = 1.63, residual support = 8.18: HN ILE 9 - QB MET 18 50.000% * 71.3691% (0.73 1.88 10.99) = 71.369% kept HN ILE 48 - QB MET 18 50.000% * 28.6309% (0.54 1.02 1.19) = 28.631% kept Peak 1382 (8.58, 4.68, 54.81 ppm): 6 chemical-shift based assignments, quality = 0.541, support = 4.96, residual support = 32.6: O HN GLU- 19 - HA MET 18 16.667% * 98.0202% (0.54 10.0 5.05 33.29) = 98.020% kept HN GLU- 94 - HA MET 18 16.667% * 1.9101% (0.51 1.0 0.41 0.02) = 1.910% kept HN LEU 57 - HA MET 18 16.667% * 0.0267% (0.15 1.0 0.02 0.02) = 0.027% HN GLU- 19 - HA ARG+ 47 16.667% * 0.0194% (0.11 1.0 0.02 0.02) = 0.019% HN GLU- 94 - HA ARG+ 47 16.667% * 0.0183% (0.10 1.0 0.02 0.02) = 0.018% HN LEU 57 - HA ARG+ 47 16.667% * 0.0053% (0.03 1.0 0.02 0.21) = 0.005% Peak 1383 (8.87, 4.68, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.727, support = 3.62, residual support = 29.1: O HN MET 18 - HA MET 18 25.000% * 96.7124% (0.73 10.0 3.71 30.10) = 96.712% kept HN TYR 5 - HA MET 18 25.000% * 3.2528% (0.60 1.0 0.82 0.70) = 3.253% kept HN MET 18 - HA ARG+ 47 25.000% * 0.0191% (0.14 1.0 0.02 0.02) = 0.019% HN TYR 5 - HA ARG+ 47 25.000% * 0.0156% (0.12 1.0 0.02 0.02) = 0.016% Peak 1384 (1.94, 2.00, 30.54 ppm): 12 chemical-shift based assignments, quality = 0.782, support = 3.27, residual support = 90.9: O T HB3 GLU- 19 - HB2 GLU- 19 8.333% * 81.6758% (0.92 10.0 10.00 2.98 91.06) = 81.676% kept O HB2 MET 46 - HG3 MET 46 8.333% * 14.8753% (0.17 10.0 1.00 5.52 111.00) = 14.875% kept HB2 MET 46 - HB2 GLU- 19 8.333% * 1.4053% (0.32 1.0 1.00 0.97 0.12) = 1.405% kept HB3 GLN 56 - HB2 GLU- 19 8.333% * 1.0048% (0.54 1.0 1.00 0.42 2.38) = 1.005% kept T HB3 GLU- 19 - HG3 MET 46 8.333% * 0.4209% (0.47 1.0 10.00 0.02 0.12) = 0.421% T QB GLU- 94 - HB2 GLU- 19 8.333% * 0.2887% (0.32 1.0 10.00 0.02 0.02) = 0.289% T QB GLU- 94 - HG3 MET 46 8.333% * 0.1488% (0.17 1.0 10.00 0.02 0.02) = 0.149% HB2 LEU 71 - HB2 GLU- 19 8.333% * 0.0817% (0.92 1.0 1.00 0.02 0.02) = 0.082% HB2 LEU 71 - HG3 MET 46 8.333% * 0.0421% (0.47 1.0 1.00 0.02 2.65) = 0.042% HB3 GLN 56 - HG3 MET 46 8.333% * 0.0247% (0.28 1.0 1.00 0.02 0.02) = 0.025% HB2 LYS+ 66 - HB2 GLU- 19 8.333% * 0.0211% (0.24 1.0 1.00 0.02 0.02) = 0.021% HB2 LYS+ 66 - HG3 MET 46 8.333% * 0.0109% (0.12 1.0 1.00 0.02 0.02) = 0.011% Peak 1385 (4.95, 2.00, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.941, support = 4.86, residual support = 90.4: O T HA GLU- 19 - HB2 GLU- 19 16.667% * 99.2462% (0.95 10.0 10.00 4.90 91.06) = 99.246% kept T HA GLU- 19 - HG3 MET 46 16.667% * 0.5114% (0.49 1.0 10.00 0.02 0.12) = 0.511% HA ILE 48 - HB2 GLU- 19 16.667% * 0.0958% (0.92 1.0 1.00 0.02 0.38) = 0.096% HA ASP- 6 - HB2 GLU- 19 16.667% * 0.0642% (0.61 1.0 1.00 0.02 0.02) = 0.064% HA ILE 48 - HG3 MET 46 16.667% * 0.0494% (0.47 1.0 1.00 0.02 4.38) = 0.049% HA ASP- 6 - HG3 MET 46 16.667% * 0.0331% (0.32 1.0 1.00 0.02 0.02) = 0.033% Peak 1386 (2.00, 1.93, 30.54 ppm): 24 chemical-shift based assignments, quality = 0.876, support = 2.85, residual support = 84.1: O T HB2 GLU- 19 - HB3 GLU- 19 4.167% * 91.2275% (0.92 10.0 10.00 2.98 91.06) = 91.228% kept HB ILE 9 - HB3 GLU- 19 4.167% * 3.7538% (0.93 1.0 1.00 0.81 0.13) = 3.754% kept QB MET 18 - HB3 GLU- 19 4.167% * 3.0379% (0.19 1.0 1.00 3.25 33.29) = 3.038% kept T HG3 MET 46 - HB3 GLU- 19 4.167% * 0.7896% (0.79 1.0 10.00 0.02 0.12) = 0.790% HB3 MET 26 - HB3 GLU- 19 4.167% * 0.5409% (0.85 1.0 1.00 0.13 0.02) = 0.541% T HB2 GLU- 19 - QB GLU- 94 4.167% * 0.1151% (0.12 1.0 10.00 0.02 0.02) = 0.115% T HG3 MET 46 - QB GLU- 94 4.167% * 0.0996% (0.10 1.0 10.00 0.02 0.02) = 0.100% QG MET 102 - HB3 GLU- 19 4.167% * 0.0945% (0.95 1.0 1.00 0.02 0.02) = 0.095% HB3 LYS+ 34 - HB3 GLU- 19 4.167% * 0.0848% (0.85 1.0 1.00 0.02 0.02) = 0.085% HG3 GLU- 60 - HB3 GLU- 19 4.167% * 0.0612% (0.61 1.0 1.00 0.02 0.02) = 0.061% HG2 PRO 17 - HB3 GLU- 19 4.167% * 0.0424% (0.43 1.0 1.00 0.02 0.02) = 0.042% QB LYS+ 99 - HB3 GLU- 19 4.167% * 0.0292% (0.29 1.0 1.00 0.02 0.02) = 0.029% HB ILE 79 - HB3 GLU- 19 4.167% * 0.0292% (0.29 1.0 1.00 0.02 0.02) = 0.029% HB VAL 114 - HB3 GLU- 19 4.167% * 0.0236% (0.24 1.0 1.00 0.02 0.02) = 0.024% QG MET 102 - QB GLU- 94 4.167% * 0.0119% (0.12 1.0 1.00 0.02 0.02) = 0.012% HB ILE 9 - QB GLU- 94 4.167% * 0.0117% (0.12 1.0 1.00 0.02 0.02) = 0.012% HB3 MET 26 - QB GLU- 94 4.167% * 0.0107% (0.11 1.0 1.00 0.02 0.02) = 0.011% HB3 LYS+ 34 - QB GLU- 94 4.167% * 0.0107% (0.11 1.0 1.00 0.02 0.02) = 0.011% HG3 GLU- 60 - QB GLU- 94 4.167% * 0.0077% (0.08 1.0 1.00 0.02 0.02) = 0.008% HG2 PRO 17 - QB GLU- 94 4.167% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005% HB ILE 79 - QB GLU- 94 4.167% * 0.0037% (0.04 1.0 1.00 0.02 0.02) = 0.004% QB LYS+ 99 - QB GLU- 94 4.167% * 0.0037% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB VAL 114 - QB GLU- 94 4.167% * 0.0030% (0.03 1.0 1.00 0.02 0.02) = 0.003% QB MET 18 - QB GLU- 94 4.167% * 0.0024% (0.02 1.0 1.00 0.02 0.02) = 0.002% Peak 1387 (4.95, 1.93, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.894, support = 4.88, residual support = 90.7: O T HA GLU- 19 - HB3 GLU- 19 16.667% * 99.6568% (0.90 10.0 10.00 4.90 91.06) = 99.657% kept T HA GLU- 19 - QB GLU- 94 16.667% * 0.1258% (0.11 1.0 10.00 0.02 0.02) = 0.126% HA ILE 48 - HB3 GLU- 19 16.667% * 0.1051% (0.95 1.0 1.00 0.02 0.38) = 0.105% HA ASP- 6 - HB3 GLU- 19 16.667% * 0.0880% (0.79 1.0 1.00 0.02 0.02) = 0.088% HA ILE 48 - QB GLU- 94 16.667% * 0.0133% (0.12 1.0 1.00 0.02 0.02) = 0.013% HA ASP- 6 - QB GLU- 94 16.667% * 0.0111% (0.10 1.0 1.00 0.02 0.02) = 0.011% Peak 1388 (2.19, 2.27, 36.04 ppm): 13 chemical-shift based assignments, quality = 0.94, support = 2.82, residual support = 85.5: O T HG3 GLU- 19 - HG2 GLU- 19 7.692% * 93.8950% (0.97 10.0 10.00 2.98 91.06) = 93.895% kept HB2 MET 26 - HG2 GLU- 19 7.692% * 2.8383% (0.98 1.0 1.00 0.60 0.02) = 2.838% kept T HG2 GLU- 3 - HG2 GLU- 19 7.692% * 0.9286% (0.96 1.0 10.00 0.02 0.02) = 0.929% T HG3 GLU- 3 - HG2 GLU- 19 7.692% * 0.9286% (0.96 1.0 10.00 0.02 0.02) = 0.929% T QG GLU- 101 - HG2 GLU- 19 7.692% * 0.8961% (0.93 1.0 10.00 0.02 0.02) = 0.896% QG GLU- 89 - HG2 GLU- 19 7.692% * 0.0945% (0.98 1.0 1.00 0.02 0.02) = 0.095% HG LEU 68 - HG2 GLU- 19 7.692% * 0.0945% (0.98 1.0 1.00 0.02 0.02) = 0.095% HB2 LEU 68 - HG2 GLU- 19 7.692% * 0.0939% (0.97 1.0 1.00 0.02 0.02) = 0.094% QG GLU- 98 - HG2 GLU- 19 7.692% * 0.0850% (0.88 1.0 1.00 0.02 0.02) = 0.085% HB2 GLU- 36 - HG2 GLU- 19 7.692% * 0.0498% (0.52 1.0 1.00 0.02 0.02) = 0.050% HG3 GLU- 36 - HG2 GLU- 19 7.692% * 0.0498% (0.52 1.0 1.00 0.02 0.02) = 0.050% HB ILE 48 - HG2 GLU- 19 7.692% * 0.0292% (0.30 1.0 1.00 0.02 0.38) = 0.029% HG2 PRO 23 - HG2 GLU- 19 7.692% * 0.0166% (0.17 1.0 1.00 0.02 0.02) = 0.017% Peak 1389 (2.27, 2.19, 36.04 ppm): 16 chemical-shift based assignments, quality = 0.948, support = 2.84, residual support = 86.1: O T HG2 GLU- 19 - HG3 GLU- 19 6.250% * 94.5250% (0.97 10.0 10.00 2.98 91.06) = 94.525% kept HB2 GLN 49 - HG3 GLU- 19 6.250% * 1.9231% (0.59 1.0 1.00 0.66 0.22) = 1.923% kept HB3 TYR 22 - HG3 GLU- 19 6.250% * 1.3255% (0.78 1.0 1.00 0.35 1.72) = 1.325% kept HB VAL 84 - HG3 GLU- 19 6.250% * 1.0468% (0.71 1.0 1.00 0.30 0.37) = 1.047% kept T HG2 GLU- 19 - HG3 GLU- 3 6.250% * 0.3919% (0.40 1.0 10.00 0.02 0.02) = 0.392% T HG2 GLU- 19 - HG2 GLU- 3 6.250% * 0.3919% (0.40 1.0 10.00 0.02 0.02) = 0.392% T HG2 GLU- 19 - QG GLU- 101 6.250% * 0.1871% (0.19 1.0 10.00 0.02 0.02) = 0.187% HB3 TYR 22 - HG2 GLU- 3 6.250% * 0.0317% (0.33 1.0 1.00 0.02 0.02) = 0.032% HB3 TYR 22 - HG3 GLU- 3 6.250% * 0.0317% (0.33 1.0 1.00 0.02 0.02) = 0.032% HB VAL 84 - HG3 GLU- 3 6.250% * 0.0287% (0.30 1.0 1.00 0.02 0.02) = 0.029% HB VAL 84 - HG2 GLU- 3 6.250% * 0.0287% (0.30 1.0 1.00 0.02 0.02) = 0.029% HB2 GLN 49 - HG2 GLU- 3 6.250% * 0.0240% (0.25 1.0 1.00 0.02 0.18) = 0.024% HB2 GLN 49 - HG3 GLU- 3 6.250% * 0.0240% (0.25 1.0 1.00 0.02 0.18) = 0.024% HB3 TYR 22 - QG GLU- 101 6.250% * 0.0151% (0.16 1.0 1.00 0.02 0.02) = 0.015% HB VAL 84 - QG GLU- 101 6.250% * 0.0137% (0.14 1.0 1.00 0.02 0.02) = 0.014% HB2 GLN 49 - QG GLU- 101 6.250% * 0.0114% (0.12 1.0 1.00 0.02 0.02) = 0.011% Peak 1390 (4.95, 2.19, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.71, residual support = 89.7: O T HA GLU- 19 - HG3 GLU- 19 8.333% * 98.4973% (0.98 10.0 10.00 4.78 91.06) = 98.497% kept T HA GLU- 19 - HG2 GLU- 3 8.333% * 0.4083% (0.41 1.0 10.00 0.02 0.02) = 0.408% T HA GLU- 19 - HG3 GLU- 3 8.333% * 0.4083% (0.41 1.0 10.00 0.02 0.02) = 0.408% T HA GLU- 19 - QG GLU- 101 8.333% * 0.1949% (0.19 1.0 10.00 0.02 0.02) = 0.195% T HA ILE 48 - QG GLU- 101 8.333% * 0.1881% (0.19 1.0 10.00 0.02 0.02) = 0.188% HA ILE 48 - HG3 GLU- 19 8.333% * 0.0951% (0.95 1.0 1.00 0.02 0.38) = 0.095% HA ASP- 6 - HG3 GLU- 19 8.333% * 0.0637% (0.63 1.0 1.00 0.02 0.02) = 0.064% HA ILE 48 - HG3 GLU- 3 8.333% * 0.0394% (0.39 1.0 1.00 0.02 1.83) = 0.039% HA ILE 48 - HG2 GLU- 3 8.333% * 0.0394% (0.39 1.0 1.00 0.02 1.83) = 0.039% HA ASP- 6 - HG3 GLU- 3 8.333% * 0.0264% (0.26 1.0 1.00 0.02 0.02) = 0.026% HA ASP- 6 - HG2 GLU- 3 8.333% * 0.0264% (0.26 1.0 1.00 0.02 0.02) = 0.026% HA ASP- 6 - QG GLU- 101 8.333% * 0.0126% (0.13 1.0 1.00 0.02 0.02) = 0.013% Peak 1391 (4.95, 2.27, 36.04 ppm): 3 chemical-shift based assignments, quality = 0.979, support = 5.15, residual support = 90.9: O T HA GLU- 19 - HG2 GLU- 19 33.333% * 99.8391% (0.98 10.0 10.00 5.16 91.06) = 99.839% kept HA ILE 48 - HG2 GLU- 19 33.333% * 0.0964% (0.95 1.0 1.00 0.02 0.38) = 0.096% HA ASP- 6 - HG2 GLU- 19 33.333% * 0.0646% (0.63 1.0 1.00 0.02 0.02) = 0.065% Peak 1392 (8.58, 2.19, 36.04 ppm): 12 chemical-shift based assignments, quality = 0.804, support = 6.65, residual support = 88.4: HN GLU- 19 - HG3 GLU- 19 8.333% * 97.0337% (0.82 6.84 91.06) = 97.034% kept HN GLU- 94 - HG3 GLU- 19 8.333% * 1.2518% (0.55 0.13 0.02) = 1.252% kept HN LEU 57 - HG3 GLU- 19 8.333% * 1.1290% (0.27 0.24 0.02) = 1.129% kept HN GLU- 19 - HG3 GLU- 3 8.333% * 0.1175% (0.34 0.02 0.02) = 0.118% HN GLU- 19 - HG2 GLU- 3 8.333% * 0.1175% (0.34 0.02 0.02) = 0.118% HN GLU- 94 - HG3 GLU- 3 8.333% * 0.0797% (0.23 0.02 0.02) = 0.080% HN GLU- 94 - HG2 GLU- 3 8.333% * 0.0797% (0.23 0.02 0.02) = 0.080% HN GLU- 19 - QG GLU- 101 8.333% * 0.0561% (0.16 0.02 0.02) = 0.056% HN LEU 57 - HG2 GLU- 3 8.333% * 0.0391% (0.11 0.02 0.02) = 0.039% HN LEU 57 - HG3 GLU- 3 8.333% * 0.0391% (0.11 0.02 0.02) = 0.039% HN GLU- 94 - QG GLU- 101 8.333% * 0.0380% (0.11 0.02 0.02) = 0.038% HN LEU 57 - QG GLU- 101 8.333% * 0.0187% (0.05 0.02 0.02) = 0.019% Peak 1393 (8.73, 2.19, 36.04 ppm): 8 chemical-shift based assignments, quality = 0.937, support = 5.83, residual support = 54.8: HN LYS+ 20 - HG3 GLU- 19 12.500% * 82.2761% (0.96 6.75 66.17) = 82.276% kept HN LYS+ 32 - HG3 GLU- 19 12.500% * 17.2518% (0.85 1.60 2.14) = 17.252% kept HN LYS+ 20 - HG3 GLU- 3 12.500% * 0.1011% (0.40 0.02 0.13) = 0.101% HN LYS+ 20 - HG2 GLU- 3 12.500% * 0.1011% (0.40 0.02 0.13) = 0.101% HN LYS+ 32 - HG3 GLU- 3 12.500% * 0.0895% (0.35 0.02 0.02) = 0.089% HN LYS+ 32 - HG2 GLU- 3 12.500% * 0.0895% (0.35 0.02 0.02) = 0.089% HN LYS+ 20 - QG GLU- 101 12.500% * 0.0483% (0.19 0.02 0.02) = 0.048% HN LYS+ 32 - QG GLU- 101 12.500% * 0.0427% (0.17 0.02 0.02) = 0.043% Peak 1394 (8.59, 2.27, 36.04 ppm): 5 chemical-shift based assignments, quality = 0.958, support = 7.33, residual support = 89.0: HN GLU- 19 - HG2 GLU- 19 20.000% * 97.6942% (0.97 7.50 91.06) = 97.694% kept HN LEU 57 - HG2 GLU- 19 20.000% * 1.6536% (0.52 0.24 0.02) = 1.654% kept HN GLU- 94 - HG2 GLU- 19 20.000% * 0.5283% (0.30 0.13 0.02) = 0.528% HN LEU 61 - HG2 GLU- 19 20.000% * 0.0655% (0.24 0.02 0.02) = 0.066% HN MET 1 - HG2 GLU- 19 20.000% * 0.0585% (0.22 0.02 0.02) = 0.058% Peak 1395 (8.73, 2.27, 36.04 ppm): 2 chemical-shift based assignments, quality = 0.941, support = 5.83, residual support = 54.6: HN LYS+ 20 - HG2 GLU- 19 50.000% * 81.9279% (0.96 6.75 66.17) = 81.928% kept HN LYS+ 32 - HG2 GLU- 19 50.000% * 18.0721% (0.85 1.68 2.14) = 18.072% kept Peak 1396 (8.73, 1.93, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.909, support = 5.69, residual support = 54.1: HN LYS+ 20 - HB3 GLU- 19 25.000% * 81.2279% (0.93 6.61 66.17) = 81.228% kept HN LYS+ 32 - HB3 GLU- 19 25.000% * 18.7137% (0.82 1.72 2.14) = 18.714% kept HN LYS+ 20 - QB GLU- 94 25.000% * 0.0310% (0.12 0.02 0.02) = 0.031% HN LYS+ 32 - QB GLU- 94 25.000% * 0.0274% (0.10 0.02 0.02) = 0.027% Peak 1397 (8.59, 1.93, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.903, support = 6.59, residual support = 87.6: O HN GLU- 19 - HB3 GLU- 19 10.000% * 95.9156% (0.94 10.0 6.75 91.06) = 95.916% kept O HN GLU- 94 - QB GLU- 94 10.000% * 3.7690% (0.04 10.0 3.25 8.10) = 3.769% kept HN GLU- 94 - HB3 GLU- 19 10.000% * 0.1946% (0.29 1.0 0.13 0.02) = 0.195% HN LEU 57 - HB3 GLU- 19 10.000% * 0.0509% (0.50 1.0 0.02 0.02) = 0.051% HN LEU 61 - HB3 GLU- 19 10.000% * 0.0241% (0.24 1.0 0.02 0.02) = 0.024% HN MET 1 - HB3 GLU- 19 10.000% * 0.0215% (0.21 1.0 0.02 0.02) = 0.022% HN GLU- 19 - QB GLU- 94 10.000% * 0.0121% (0.12 1.0 0.02 0.02) = 0.012% HN LEU 57 - QB GLU- 94 10.000% * 0.0064% (0.06 1.0 0.02 0.02) = 0.006% HN LEU 61 - QB GLU- 94 10.000% * 0.0030% (0.03 1.0 0.02 0.02) = 0.003% HN MET 1 - QB GLU- 94 10.000% * 0.0027% (0.03 1.0 0.02 0.02) = 0.003% Peak 1398 (8.60, 2.00, 30.54 ppm): 10 chemical-shift based assignments, quality = 0.827, support = 6.24, residual support = 82.8: O HN GLU- 19 - HB2 GLU- 19 10.000% * 90.6698% (0.88 10.0 6.75 91.06) = 90.670% kept HN VAL 82 - HG3 MET 46 10.000% * 1.9189% (0.12 1.0 3.04 8.67) = 1.919% kept HN VAL 82 - HB2 GLU- 19 10.000% * 1.8387% (0.24 1.0 1.50 1.12) = 1.839% kept HN LEU 57 - HG3 MET 46 10.000% * 1.7217% (0.41 1.0 0.81 2.27) = 1.722% kept HN LEU 61 - HG3 MET 46 10.000% * 1.4106% (0.26 1.0 1.06 0.58) = 1.411% kept HN LEU 57 - HB2 GLU- 19 10.000% * 1.2715% (0.79 1.0 0.31 0.02) = 1.271% kept HN LEU 61 - HB2 GLU- 19 10.000% * 1.0497% (0.50 1.0 0.41 0.02) = 1.050% kept HN MET 1 - HB2 GLU- 19 10.000% * 0.0478% (0.46 1.0 0.02 0.02) = 0.048% HN GLU- 19 - HG3 MET 46 10.000% * 0.0467% (0.45 1.0 0.02 0.12) = 0.047% HN MET 1 - HG3 MET 46 10.000% * 0.0246% (0.24 1.0 0.02 0.02) = 0.025% Peak 1399 (8.74, 2.00, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.896, support = 6.41, residual support = 53.0: HN LYS+ 20 - HB2 GLU- 19 25.000% * 79.4456% (0.90 7.68 66.17) = 79.446% kept HN LYS+ 32 - HB2 GLU- 19 25.000% * 18.3168% (0.95 1.67 2.14) = 18.317% kept HN LYS+ 20 - HG3 MET 46 25.000% * 2.1248% (0.46 0.40 0.02) = 2.125% kept HN LYS+ 32 - HG3 MET 46 25.000% * 0.1128% (0.49 0.02 1.12) = 0.113% Peak 1400 (8.74, 4.94, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.75, support = 8.64, residual support = 57.3: O HN LYS+ 20 - HA GLU- 19 50.000% * 86.0898% (0.74 10.0 9.54 66.17) = 86.090% kept HN LYS+ 32 - HA GLU- 19 50.000% * 13.9102% (0.79 1.0 3.06 2.14) = 13.910% kept Peak 1401 (1.34, 1.12, 38.31 ppm): 10 chemical-shift based assignments, quality = 0.712, support = 6.95, residual support = 118.3: O HB2 LYS+ 20 - HB3 LYS+ 20 10.000% * 62.7557% (0.85 10.0 7.49 125.77) = 62.756% kept O HG2 LYS+ 20 - HB3 LYS+ 20 10.000% * 31.1635% (0.42 10.0 6.86 125.77) = 31.164% kept QG2 THR 10 - HB3 LYS+ 20 10.000% * 5.7428% (0.79 1.0 1.98 3.58) = 5.743% kept HB3 LEU 28 - HB3 LYS+ 20 10.000% * 0.0628% (0.85 1.0 0.02 0.02) = 0.063% HB3 LEU 35 - HB3 LYS+ 20 10.000% * 0.0574% (0.78 1.0 0.02 0.51) = 0.057% QG LYS+ 120 - HB3 LYS+ 20 10.000% * 0.0574% (0.78 1.0 0.02 0.02) = 0.057% QG LYS+ 109 - HB3 LYS+ 20 10.000% * 0.0465% (0.63 1.0 0.02 0.02) = 0.046% HG3 ARG+ 47 - HB3 LYS+ 20 10.000% * 0.0465% (0.63 1.0 0.02 0.02) = 0.046% HG3 LYS+ 58 - HB3 LYS+ 20 10.000% * 0.0362% (0.49 1.0 0.02 0.50) = 0.036% HB3 LEU 7 - HB3 LYS+ 20 10.000% * 0.0312% (0.42 1.0 0.02 10.22) = 0.031% Peak 1402 (1.32, 1.11, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.635, support = 6.3, residual support = 115.2: O HG2 LYS+ 20 - HG3 LYS+ 20 9.091% * 63.6566% (0.75 10.0 6.88 125.77) = 63.657% kept O HB2 LYS+ 20 - HG3 LYS+ 20 9.091% * 13.6468% (0.16 10.0 7.79 125.77) = 13.647% kept HB3 LYS+ 21 - HG3 LYS+ 20 9.091% * 13.1323% (0.68 1.0 4.56 111.29) = 13.132% kept QG2 THR 10 - HG3 LYS+ 20 9.091% * 6.0699% (0.70 1.0 2.05 3.58) = 6.070% kept QG LYS+ 21 - HG3 LYS+ 20 9.091% * 2.8446% (0.14 1.0 4.71 111.29) = 2.845% kept QG LYS+ 92 - HG3 LYS+ 20 9.091% * 0.4729% (0.33 1.0 0.33 0.02) = 0.473% HG3 LYS+ 58 - HG3 LYS+ 20 9.091% * 0.0598% (0.70 1.0 0.02 0.50) = 0.060% QG LYS+ 120 - HG3 LYS+ 20 9.091% * 0.0363% (0.43 1.0 0.02 0.02) = 0.036% HB3 LEU 35 - HG3 LYS+ 20 9.091% * 0.0363% (0.43 1.0 0.02 0.51) = 0.036% HG12 ILE 48 - HG3 LYS+ 20 9.091% * 0.0309% (0.36 1.0 0.02 0.28) = 0.031% HB3 LEU 28 - HG3 LYS+ 20 9.091% * 0.0136% (0.16 1.0 0.02 0.02) = 0.014% Peak 1403 (1.51, 1.11, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.577, support = 2.88, residual support = 53.7: QD LYS+ 21 - HG3 LYS+ 20 11.111% * 33.1256% (0.53 4.42 111.29) = 33.126% kept QG2 THR 10 - HG3 LYS+ 20 11.111% * 22.4189% (0.77 2.05 3.58) = 22.419% kept HG12 ILE 9 - HG3 LYS+ 20 11.111% * 12.9852% (0.78 1.16 5.80) = 12.985% kept HB2 LYS+ 21 - HG3 LYS+ 20 11.111% * 12.9098% (0.18 5.00 111.29) = 12.910% kept QD LYS+ 32 - HG3 LYS+ 20 11.111% * 11.2859% (0.70 1.12 7.51) = 11.286% kept HB3 LYS+ 58 - HG3 LYS+ 20 11.111% * 2.4700% (0.30 0.59 0.50) = 2.470% kept QD LYS+ 118 - HG3 LYS+ 20 11.111% * 2.3785% (0.28 0.60 0.02) = 2.379% kept QG LYS+ 33 - HG3 LYS+ 20 11.111% * 2.2325% (0.59 0.27 0.68) = 2.233% kept HB3 ARG+ 47 - HG3 LYS+ 20 11.111% * 0.1936% (0.68 0.02 0.02) = 0.194% Peak 1404 (1.78, 1.11, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.782, support = 6.38, residual support = 120.6: O HD2 LYS+ 20 - HG3 LYS+ 20 11.111% * 95.8429% (0.81 10.0 6.59 125.77) = 95.843% kept QG2 THR 10 - HG3 LYS+ 20 11.111% * 2.4970% (0.20 1.0 2.05 3.58) = 2.497% kept HB3 LYS+ 58 - HG3 LYS+ 20 11.111% * 1.3300% (0.38 1.0 0.59 0.50) = 1.330% kept HB3 LYS+ 66 - HG3 LYS+ 20 11.111% * 0.0965% (0.81 1.0 0.02 0.02) = 0.096% QB GLU- 3 - HG3 LYS+ 20 11.111% * 0.0893% (0.75 1.0 0.02 0.13) = 0.089% HB2 LEU 61 - HG3 LYS+ 20 11.111% * 0.0867% (0.73 1.0 0.02 0.02) = 0.087% QD1 LEU 71 - HG3 LYS+ 20 11.111% * 0.0215% (0.18 1.0 0.02 0.02) = 0.022% QB LYS+ 109 - HG3 LYS+ 20 11.111% * 0.0191% (0.16 1.0 0.02 0.02) = 0.019% QB ARG+ 78 - HG3 LYS+ 20 11.111% * 0.0169% (0.14 1.0 0.02 0.11) = 0.017% Peak 1405 (2.02, 1.11, 25.04 ppm): 14 chemical-shift based assignments, quality = 0.637, support = 1.01, residual support = 7.76: T QB MET 18 - HG3 LYS+ 20 7.143% * 34.2390% (0.75 10.00 0.67 4.64) = 34.239% kept T HB ILE 79 - HG3 LYS+ 20 7.143% * 33.5417% (0.81 10.00 0.61 0.33) = 33.542% kept T HB ILE 9 - HG3 LYS+ 20 7.143% * 22.8708% (0.40 10.00 0.85 5.80) = 22.871% kept HB2 GLU- 19 - HG3 LYS+ 20 7.143% * 7.1561% (0.20 1.00 5.20 66.17) = 7.156% kept HB3 LYS+ 34 - HG3 LYS+ 20 7.143% * 1.0484% (0.53 1.00 0.29 0.58) = 1.048% kept HB3 MET 26 - HG3 LYS+ 20 7.143% * 0.4813% (0.14 1.00 0.50 0.02) = 0.481% QB LYS+ 99 - HG3 LYS+ 20 7.143% * 0.1093% (0.81 1.00 0.02 0.02) = 0.109% HB VAL 114 - HG3 LYS+ 20 7.143% * 0.1065% (0.78 1.00 0.02 0.02) = 0.106% HG3 GLU- 60 - HG3 LYS+ 20 7.143% * 0.0989% (0.73 1.00 0.02 0.02) = 0.099% HB VAL 97 - HG3 LYS+ 20 7.143% * 0.0883% (0.65 1.00 0.02 0.02) = 0.088% HG3 MET 46 - HG3 LYS+ 20 7.143% * 0.0801% (0.59 1.00 0.02 0.02) = 0.080% QG MET 96 - HG3 LYS+ 20 7.143% * 0.0801% (0.59 1.00 0.02 0.02) = 0.080% HG3 GLN 49 - HG3 LYS+ 20 7.143% * 0.0580% (0.43 1.00 0.02 0.16) = 0.058% QG MET 102 - HG3 LYS+ 20 7.143% * 0.0414% (0.30 1.00 0.02 0.02) = 0.041% Peak 1406 (2.85, 1.11, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.215, support = 1.94, residual support = 3.19: HB2 ASP- 83 - HG3 LYS+ 20 50.000% * 71.8494% (0.25 2.06 3.58) = 71.849% kept HB3 ASN 12 - HG3 LYS+ 20 50.000% * 28.1506% (0.13 1.62 2.22) = 28.151% kept Peak 1407 (4.51, 1.11, 25.04 ppm): 11 chemical-shift based assignments, quality = 0.573, support = 2.59, residual support = 44.0: T HA ASP- 93 - HG3 LYS+ 20 9.091% * 40.5476% (0.81 1.0 10.00 0.52 0.79) = 40.548% kept O T HA LYS+ 20 - HG3 LYS+ 20 9.091% * 34.6938% (0.18 10.0 10.00 6.62 125.77) = 34.694% kept T HA THR 14 - HG3 LYS+ 20 9.091% * 17.1737% (0.73 1.0 10.00 0.25 0.02) = 17.174% kept HB THR 11 - HG3 LYS+ 20 9.091% * 5.2002% (0.77 1.0 1.00 0.71 0.02) = 5.200% kept HA MET 96 - HG3 LYS+ 20 9.091% * 2.0120% (0.81 1.0 1.00 0.26 0.02) = 2.012% kept HA ASP- 90 - HG3 LYS+ 20 9.091% * 0.1132% (0.59 1.0 1.00 0.02 0.02) = 0.113% HA THR 62 - HG3 LYS+ 20 9.091% * 0.0882% (0.46 1.0 1.00 0.02 0.11) = 0.088% HA PRO 23 - HG3 LYS+ 20 9.091% * 0.0699% (0.36 1.0 1.00 0.02 0.16) = 0.070% HA ALA 13 - HG3 LYS+ 20 9.091% * 0.0433% (0.23 1.0 1.00 0.02 0.02) = 0.043% HA SER 45 - HG3 LYS+ 20 9.091% * 0.0308% (0.16 1.0 1.00 0.02 0.02) = 0.031% HA PHE 91 - HG3 LYS+ 20 9.091% * 0.0273% (0.14 1.0 1.00 0.02 0.02) = 0.027% Peak 1408 (1.11, 1.30, 25.04 ppm): 36 chemical-shift based assignments, quality = 0.351, support = 5.32, residual support = 106.0: T HG3 LYS+ 20 - QG LYS+ 21 2.778% * 34.8530% (0.42 1.0 10.00 4.71 111.29) = 34.853% kept O T HG3 LYS+ 20 - HG2 LYS+ 20 2.778% * 30.0287% (0.36 10.0 10.00 6.88 125.77) = 30.029% kept O T HB3 LYS+ 20 - HG2 LYS+ 20 2.778% * 18.2539% (0.22 10.0 10.00 6.86 125.77) = 18.254% kept T HG3 LYS+ 20 - QG LYS+ 92 2.778% * 7.0348% (0.51 1.0 10.00 0.33 0.02) = 7.035% kept HB3 LYS+ 20 - QG LYS+ 21 2.778% * 5.8540% (0.26 1.0 1.00 5.53 111.29) = 5.854% kept HG3 LYS+ 32 - QG LYS+ 21 2.778% * 1.2355% (0.34 1.0 1.00 0.88 0.87) = 1.236% kept HG3 LYS+ 32 - HG2 LYS+ 20 2.778% * 0.9216% (0.29 1.0 1.00 0.76 7.51) = 0.922% HG3 LYS+ 32 - QG LYS+ 92 2.778% * 0.6078% (0.41 1.0 1.00 0.36 0.02) = 0.608% HB3 LYS+ 20 - QG LYS+ 92 2.778% * 0.4787% (0.31 1.0 1.00 0.37 0.02) = 0.479% HG3 ARG+ 78 - QG LYS+ 21 2.778% * 0.3885% (0.13 1.0 1.00 0.72 0.02) = 0.389% QG2 THR 11 - QG LYS+ 92 2.778% * 0.0408% (0.49 1.0 1.00 0.02 0.02) = 0.041% QG2 THR 11 - QG LYS+ 21 2.778% * 0.0337% (0.41 1.0 1.00 0.02 0.02) = 0.034% QG2 THR 11 - HG2 LYS+ 20 2.778% * 0.0290% (0.35 1.0 1.00 0.02 0.02) = 0.029% QG2 THR 2 - QG LYS+ 92 2.778% * 0.0189% (0.23 1.0 1.00 0.02 0.02) = 0.019% QG2 THR 14 - QG LYS+ 92 2.778% * 0.0174% (0.21 1.0 1.00 0.02 0.02) = 0.017% QG2 THR 2 - QG LYS+ 21 2.778% * 0.0157% (0.19 1.0 1.00 0.02 0.02) = 0.016% QG2 THR 14 - QG LYS+ 21 2.778% * 0.0144% (0.17 1.0 1.00 0.02 0.02) = 0.014% QG2 THR 2 - HG2 LYS+ 20 2.778% * 0.0135% (0.16 1.0 1.00 0.02 0.02) = 0.013% HG3 ARG+ 78 - QG LYS+ 92 2.778% * 0.0130% (0.16 1.0 1.00 0.02 0.02) = 0.013% HB3 LEU 68 - QG LYS+ 92 2.778% * 0.0130% (0.16 1.0 1.00 0.02 0.02) = 0.013% QG2 THR 10 - QG LYS+ 92 2.778% * 0.0125% (0.15 1.0 1.00 0.02 0.02) = 0.013% QG2 THR 14 - HG2 LYS+ 20 2.778% * 0.0124% (0.15 1.0 1.00 0.02 0.02) = 0.012% HG3 LYS+ 20 - QG LYS+ 99 2.778% * 0.0117% (0.14 1.0 1.00 0.02 0.02) = 0.012% QG2 THR 11 - QG LYS+ 99 2.778% * 0.0113% (0.14 1.0 1.00 0.02 0.02) = 0.011% HB3 LEU 68 - QG LYS+ 21 2.778% * 0.0108% (0.13 1.0 1.00 0.02 0.41) = 0.011% QG2 THR 10 - QG LYS+ 21 2.778% * 0.0103% (0.13 1.0 1.00 0.02 1.30) = 0.010% HG3 LYS+ 32 - QG LYS+ 99 2.778% * 0.0094% (0.11 1.0 1.00 0.02 0.18) = 0.009% HB3 LEU 68 - HG2 LYS+ 20 2.778% * 0.0093% (0.11 1.0 1.00 0.02 0.41) = 0.009% HG3 ARG+ 78 - HG2 LYS+ 20 2.778% * 0.0093% (0.11 1.0 1.00 0.02 0.11) = 0.009% QG2 THR 10 - HG2 LYS+ 20 2.778% * 0.0089% (0.11 1.0 1.00 0.02 3.58) = 0.009% HB3 LYS+ 20 - QG LYS+ 99 2.778% * 0.0071% (0.09 1.0 1.00 0.02 0.02) = 0.007% QG2 THR 2 - QG LYS+ 99 2.778% * 0.0053% (0.06 1.0 1.00 0.02 0.02) = 0.005% QG2 THR 14 - QG LYS+ 99 2.778% * 0.0048% (0.06 1.0 1.00 0.02 0.02) = 0.005% HG3 ARG+ 78 - QG LYS+ 99 2.778% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB3 LEU 68 - QG LYS+ 99 2.778% * 0.0036% (0.04 1.0 1.00 0.02 0.02) = 0.004% QG2 THR 10 - QG LYS+ 99 2.778% * 0.0035% (0.04 1.0 1.00 0.02 0.02) = 0.003% Peak 1410 (1.12, 1.35, 38.31 ppm): 9 chemical-shift based assignments, quality = 0.723, support = 7.36, residual support = 120.4: O T HB3 LYS+ 20 - HB2 LYS+ 20 11.111% * 56.1991% (0.85 10.0 10.00 7.49 125.77) = 56.199% kept O T HG3 LYS+ 20 - HB2 LYS+ 20 11.111% * 39.3834% (0.60 10.0 10.00 7.79 125.77) = 39.383% kept QG2 THR 10 - HB2 LYS+ 20 11.111% * 2.6201% (0.28 1.0 1.00 2.83 3.58) = 2.620% kept HG3 LYS+ 32 - HB2 LYS+ 20 11.111% * 1.0228% (0.30 1.0 1.00 1.05 7.51) = 1.023% kept HB3 LEU 68 - HB2 LYS+ 20 11.111% * 0.5971% (0.66 1.0 1.00 0.27 0.41) = 0.597% QG2 THR 2 - HB2 LYS+ 20 11.111% * 0.0514% (0.78 1.0 1.00 0.02 0.02) = 0.051% QG2 THR 14 - HB2 LYS+ 20 11.111% * 0.0497% (0.75 1.0 1.00 0.02 0.02) = 0.050% HG3 ARG+ 78 - HB2 LYS+ 20 11.111% * 0.0438% (0.66 1.0 1.00 0.02 0.11) = 0.044% QG2 THR 11 - HB2 LYS+ 20 11.111% * 0.0325% (0.49 1.0 1.00 0.02 0.02) = 0.032% Peak 1411 (4.51, 1.35, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.546, support = 3.96, residual support = 71.7: O T HA LYS+ 20 - HB2 LYS+ 20 8.333% * 56.7688% (0.36 10.0 10.00 6.59 125.77) = 56.769% kept T HA ASP- 93 - HB2 LYS+ 20 8.333% * 34.0638% (0.82 1.0 10.00 0.52 0.79) = 34.064% kept HB THR 11 - HB2 LYS+ 20 8.333% * 3.1738% (0.87 1.0 1.00 0.46 0.02) = 3.174% kept HA PRO 23 - HB2 LYS+ 20 8.333% * 3.0116% (0.60 1.0 1.00 0.63 0.16) = 3.012% kept HA MET 96 - HB2 LYS+ 20 8.333% * 1.5603% (0.75 1.0 1.00 0.26 0.02) = 1.560% kept HA THR 14 - HB2 LYS+ 20 8.333% * 1.1656% (0.60 1.0 1.00 0.25 0.02) = 1.166% kept HA ASP- 90 - HB2 LYS+ 20 8.333% * 0.0672% (0.42 1.0 1.00 0.02 0.02) = 0.067% HA SER 45 - HB2 LYS+ 20 8.333% * 0.0518% (0.33 1.0 1.00 0.02 0.02) = 0.052% HA THR 62 - HB2 LYS+ 20 8.333% * 0.0471% (0.30 1.0 1.00 0.02 0.11) = 0.047% HA PHE 91 - HB2 LYS+ 20 8.333% * 0.0471% (0.30 1.0 1.00 0.02 0.02) = 0.047% HA THR 41 - HB2 LYS+ 20 8.333% * 0.0242% (0.15 1.0 1.00 0.02 0.02) = 0.024% HA ALA 13 - HB2 LYS+ 20 8.333% * 0.0187% (0.12 1.0 1.00 0.02 0.02) = 0.019% Peak 1412 (4.51, 1.12, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.553, support = 3.51, residual support = 62.1: O T HA LYS+ 20 - HB3 LYS+ 20 8.333% * 49.1761% (0.36 10.0 10.00 6.51 125.77) = 49.176% kept T HA ASP- 93 - HB3 LYS+ 20 8.333% * 30.9011% (0.82 1.0 10.00 0.55 0.79) = 30.901% kept T HA THR 14 - HB3 LYS+ 20 8.333% * 10.0969% (0.60 1.0 10.00 0.25 0.02) = 10.097% kept HA PRO 23 - HB3 LYS+ 20 8.333% * 6.7858% (0.60 1.0 1.00 1.65 0.16) = 6.786% kept HB THR 11 - HB3 LYS+ 20 8.333% * 1.4666% (0.87 1.0 1.00 0.25 0.02) = 1.467% kept HA MET 96 - HB3 LYS+ 20 8.333% * 1.3516% (0.75 1.0 1.00 0.26 0.02) = 1.352% kept HA ASP- 90 - HB3 LYS+ 20 8.333% * 0.0582% (0.42 1.0 1.00 0.02 0.02) = 0.058% HA SER 45 - HB3 LYS+ 20 8.333% * 0.0449% (0.33 1.0 1.00 0.02 0.02) = 0.045% HA THR 62 - HB3 LYS+ 20 8.333% * 0.0408% (0.30 1.0 1.00 0.02 0.11) = 0.041% HA PHE 91 - HB3 LYS+ 20 8.333% * 0.0408% (0.30 1.0 1.00 0.02 0.02) = 0.041% HA THR 41 - HB3 LYS+ 20 8.333% * 0.0209% (0.15 1.0 1.00 0.02 0.02) = 0.021% HA ALA 13 - HB3 LYS+ 20 8.333% * 0.0162% (0.12 1.0 1.00 0.02 0.02) = 0.016% Peak 1413 (4.52, 1.30, 25.04 ppm): 48 chemical-shift based assignments, quality = 0.259, support = 3.86, residual support = 80.5: O T HA LYS+ 20 - HG2 LYS+ 20 2.083% * 50.5290% (0.24 10.0 10.00 5.66 125.77) = 50.529% kept T HA ASP- 93 - HG2 LYS+ 20 2.083% * 15.5667% (0.28 1.0 10.00 0.52 0.79) = 15.567% kept HA LYS+ 20 - QG LYS+ 21 2.083% * 14.9720% (0.27 1.0 1.00 5.11 111.29) = 14.972% kept HA ASP- 93 - QG LYS+ 92 2.083% * 5.8932% (0.39 1.0 1.00 1.41 2.14) = 5.893% kept HA PRO 23 - QG LYS+ 21 2.083% * 3.5596% (0.38 1.0 1.00 0.88 0.12) = 3.560% kept HA PHE 91 - QG LYS+ 92 2.083% * 3.1648% (0.29 1.0 1.00 1.02 1.23) = 3.165% kept HA LYS+ 20 - QG LYS+ 92 2.083% * 1.7048% (0.33 1.0 1.00 0.48 0.02) = 1.705% kept HA PRO 23 - QG LYS+ 92 2.083% * 1.0427% (0.46 1.0 1.00 0.21 0.02) = 1.043% kept HB THR 11 - HG2 LYS+ 20 2.083% * 0.8608% (0.33 1.0 1.00 0.25 0.02) = 0.861% HA MET 96 - HG2 LYS+ 20 2.083% * 0.6582% (0.24 1.0 1.00 0.26 0.02) = 0.658% HA ASP- 93 - QG LYS+ 21 2.083% * 0.5713% (0.32 1.0 1.00 0.16 0.02) = 0.571% HB THR 11 - QG LYS+ 21 2.083% * 0.3159% (0.38 1.0 1.00 0.08 0.02) = 0.316% HB THR 11 - QG LYS+ 92 2.083% * 0.0984% (0.46 1.0 1.00 0.02 0.02) = 0.098% HA MET 96 - QG LYS+ 92 2.083% * 0.0710% (0.33 1.0 1.00 0.02 0.02) = 0.071% HA PRO 23 - HG2 LYS+ 20 2.083% * 0.0701% (0.33 1.0 1.00 0.02 0.16) = 0.070% HA SER 45 - QG LYS+ 92 2.083% * 0.0665% (0.31 1.0 1.00 0.02 0.02) = 0.067% HA MET 96 - QG LYS+ 21 2.083% * 0.0586% (0.27 1.0 1.00 0.02 0.02) = 0.059% HA SER 45 - QG LYS+ 21 2.083% * 0.0550% (0.26 1.0 1.00 0.02 0.02) = 0.055% HA PHE 91 - QG LYS+ 21 2.083% * 0.0513% (0.24 1.0 1.00 0.02 0.02) = 0.051% HA THR 14 - QG LYS+ 92 2.083% * 0.0492% (0.23 1.0 1.00 0.02 0.02) = 0.049% HA SER 45 - HG2 LYS+ 20 2.083% * 0.0474% (0.22 1.0 1.00 0.02 0.02) = 0.047% HA PHE 91 - HG2 LYS+ 20 2.083% * 0.0442% (0.21 1.0 1.00 0.02 0.02) = 0.044% HA THR 14 - QG LYS+ 21 2.083% * 0.0406% (0.19 1.0 1.00 0.02 0.02) = 0.041% HA THR 41 - QG LYS+ 92 2.083% * 0.0374% (0.17 1.0 1.00 0.02 0.02) = 0.037% HA THR 14 - HG2 LYS+ 20 2.083% * 0.0350% (0.16 1.0 1.00 0.02 0.02) = 0.035% HA THR 41 - QG LYS+ 21 2.083% * 0.0309% (0.14 1.0 1.00 0.02 0.02) = 0.031% HA ASP- 90 - QG LYS+ 92 2.083% * 0.0305% (0.14 1.0 1.00 0.02 0.02) = 0.030% HB THR 11 - QG LYS+ 99 2.083% * 0.0274% (0.13 1.0 1.00 0.02 0.02) = 0.027% HA PRO 23 - QG LYS+ 99 2.083% * 0.0274% (0.13 1.0 1.00 0.02 0.02) = 0.027% HA THR 41 - HG2 LYS+ 20 2.083% * 0.0266% (0.12 1.0 1.00 0.02 0.02) = 0.027% HA ASP- 90 - QG LYS+ 21 2.083% * 0.0252% (0.12 1.0 1.00 0.02 0.02) = 0.025% HA ASP- 93 - QG LYS+ 99 2.083% * 0.0233% (0.11 1.0 1.00 0.02 0.02) = 0.023% HA ASP- 90 - HG2 LYS+ 20 2.083% * 0.0217% (0.10 1.0 1.00 0.02 0.02) = 0.022% HA TYR 100 - QG LYS+ 92 2.083% * 0.0217% (0.10 1.0 1.00 0.02 0.02) = 0.022% HA MET 96 - QG LYS+ 99 2.083% * 0.0197% (0.09 1.0 1.00 0.02 0.02) = 0.020% HA LYS+ 20 - QG LYS+ 99 2.083% * 0.0197% (0.09 1.0 1.00 0.02 0.02) = 0.020% HA THR 62 - QG LYS+ 92 2.083% * 0.0192% (0.09 1.0 1.00 0.02 0.02) = 0.019% HA SER 45 - QG LYS+ 99 2.083% * 0.0185% (0.09 1.0 1.00 0.02 0.02) = 0.019% HA TYR 100 - QG LYS+ 21 2.083% * 0.0179% (0.08 1.0 1.00 0.02 4.52) = 0.018% HA PHE 91 - QG LYS+ 99 2.083% * 0.0173% (0.08 1.0 1.00 0.02 0.02) = 0.017% HA THR 62 - QG LYS+ 21 2.083% * 0.0159% (0.07 1.0 1.00 0.02 0.02) = 0.016% HA TYR 100 - HG2 LYS+ 20 2.083% * 0.0155% (0.07 1.0 1.00 0.02 1.34) = 0.015% HA THR 62 - HG2 LYS+ 20 2.083% * 0.0137% (0.06 1.0 1.00 0.02 0.11) = 0.014% HA THR 14 - QG LYS+ 99 2.083% * 0.0137% (0.06 1.0 1.00 0.02 0.02) = 0.014% HA THR 41 - QG LYS+ 99 2.083% * 0.0104% (0.05 1.0 1.00 0.02 0.02) = 0.010% HA ASP- 90 - QG LYS+ 99 2.083% * 0.0085% (0.04 1.0 1.00 0.02 0.02) = 0.008% HA TYR 100 - QG LYS+ 99 2.083% * 0.0060% (0.03 1.0 1.00 0.02 2.47) = 0.006% HA THR 62 - QG LYS+ 99 2.083% * 0.0053% (0.02 1.0 1.00 0.02 0.02) = 0.005% Peak 1414 (2.85, 1.30, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.171, support = 1.93, residual support = 5.16: HB2 ASP- 83 - QG LYS+ 21 12.500% * 41.2324% (0.22 2.01 7.73) = 41.232% kept HB2 ASP- 83 - HG2 LYS+ 20 12.500% * 34.4836% (0.19 1.95 3.58) = 34.484% kept HB3 TYR 100 - QG LYS+ 21 12.500% * 12.4357% (0.07 2.07 4.52) = 12.436% kept HB3 TYR 100 - HG2 LYS+ 20 12.500% * 8.4414% (0.06 1.63 1.34) = 8.441% kept HB3 TYR 100 - QG LYS+ 99 12.500% * 2.6266% (0.02 1.30 2.47) = 2.627% kept HB2 ASP- 83 - QG LYS+ 92 12.500% * 0.4966% (0.27 0.02 0.02) = 0.497% HB3 TYR 100 - QG LYS+ 92 12.500% * 0.1456% (0.08 0.02 0.02) = 0.146% HB2 ASP- 83 - QG LYS+ 99 12.500% * 0.1381% (0.07 0.02 0.02) = 0.138% Peak 1415 (1.51, 1.35, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.74, support = 2.84, residual support = 46.9: QD LYS+ 21 - HB2 LYS+ 20 12.500% * 39.8730% (0.75 4.23 111.29) = 39.873% kept QG2 THR 10 - HB2 LYS+ 20 12.500% * 28.6995% (0.81 2.83 3.58) = 28.700% kept HG12 ILE 9 - HB2 LYS+ 20 12.500% * 14.0149% (0.69 1.61 5.80) = 14.015% kept QD LYS+ 32 - HB2 LYS+ 20 12.500% * 8.3287% (0.86 0.77 7.51) = 8.329% kept QD LYS+ 118 - HB2 LYS+ 20 12.500% * 4.0761% (0.49 0.66 0.02) = 4.076% kept HB3 LYS+ 58 - HB2 LYS+ 20 12.500% * 2.9923% (0.34 0.70 0.50) = 2.992% kept HB3 ARG+ 47 - HB2 LYS+ 20 12.500% * 1.5924% (0.53 0.24 0.02) = 1.592% kept QG LYS+ 33 - HB2 LYS+ 20 12.500% * 0.4231% (0.42 0.08 0.68) = 0.423% Peak 1416 (1.52, 1.12, 38.31 ppm): 10 chemical-shift based assignments, quality = 0.589, support = 5.04, residual support = 94.3: O T HD3 LYS+ 20 - HB3 LYS+ 20 10.000% * 46.3121% (0.36 10.0 10.00 6.25 125.77) = 46.312% kept QD LYS+ 21 - HB3 LYS+ 20 10.000% * 31.6712% (0.84 1.0 1.00 5.83 111.29) = 31.671% kept QG2 THR 10 - HB3 LYS+ 20 10.000% * 10.1466% (0.79 1.0 1.00 1.98 3.58) = 10.147% kept QD LYS+ 32 - HB3 LYS+ 20 10.000% * 4.7770% (0.70 1.0 1.00 1.06 7.51) = 4.777% kept QD LYS+ 118 - HB3 LYS+ 20 10.000% * 3.9835% (0.84 1.0 1.00 0.73 0.02) = 3.984% kept HB3 LYS+ 58 - HB3 LYS+ 20 10.000% * 1.9739% (0.40 1.0 1.00 0.77 0.50) = 1.974% kept HG12 ILE 9 - HB3 LYS+ 20 10.000% * 1.0322% (0.30 1.0 1.00 0.54 5.80) = 1.032% kept HG LEU 61 - HB3 LYS+ 20 10.000% * 0.0463% (0.36 1.0 1.00 0.02 0.02) = 0.046% HB3 LYS+ 69 - HB3 LYS+ 20 10.000% * 0.0348% (0.27 1.0 1.00 0.02 0.02) = 0.035% HB3 ARG+ 47 - HB3 LYS+ 20 10.000% * 0.0223% (0.17 1.0 1.00 0.02 0.02) = 0.022% Peak 1417 (0.86, 1.35, 38.31 ppm): 12 chemical-shift based assignments, quality = 0.778, support = 0.852, residual support = 1.72: T QD1 LEU 50 - HB2 LYS+ 20 8.333% * 71.2407% (0.84 10.00 0.81 0.44) = 71.241% kept QD1 ILE 9 - HB2 LYS+ 20 8.333% * 8.2000% (0.60 1.00 1.31 5.80) = 8.200% kept QG2 ILE 9 - HB2 LYS+ 20 8.333% * 6.8657% (0.49 1.00 1.33 5.80) = 6.866% kept QD1 LEU 68 - HB2 LYS+ 20 8.333% * 5.5474% (0.80 1.00 0.66 0.41) = 5.547% kept QD1 LEU 7 - HB2 LYS+ 20 8.333% * 4.9329% (0.69 1.00 0.67 10.22) = 4.933% kept QD2 LEU 37 - HB2 LYS+ 20 8.333% * 2.5175% (0.84 1.00 0.29 0.02) = 2.517% kept T HG LEU 71 - HB2 LYS+ 20 8.333% * 0.3197% (0.15 10.00 0.02 0.02) = 0.320% QG1 VAL 84 - HB2 LYS+ 20 8.333% * 0.1107% (0.53 1.00 0.02 0.02) = 0.111% QG2 VAL 39 - HB2 LYS+ 20 8.333% * 0.0960% (0.46 1.00 0.02 0.02) = 0.096% QG1 VAL 114 - HB2 LYS+ 20 8.333% * 0.0623% (0.30 1.00 0.02 0.02) = 0.062% QG2 VAL 84 - HB2 LYS+ 20 8.333% * 0.0563% (0.27 1.00 0.02 0.02) = 0.056% QG2 ILE 79 - HB2 LYS+ 20 8.333% * 0.0508% (0.24 1.00 0.02 0.33) = 0.051% Peak 1418 (1.33, 4.51, 54.16 ppm): 20 chemical-shift based assignments, quality = 0.299, support = 5.49, residual support = 113.2: O HG2 LYS+ 20 - HA LYS+ 20 5.000% * 51.4527% (0.34 10.0 5.66 125.77) = 51.453% kept O HB2 LYS+ 20 - HA LYS+ 20 5.000% * 33.8068% (0.23 10.0 6.59 125.77) = 33.807% kept HB3 LYS+ 21 - HA LYS+ 20 5.000% * 5.1828% (0.14 1.0 4.96 111.29) = 5.183% kept QG2 THR 10 - HA LYS+ 20 5.000% * 4.0625% (0.33 1.0 1.65 3.58) = 4.062% kept HG2 LYS+ 20 - HA ASP- 93 5.000% * 2.6497% (0.68 1.0 0.52 0.79) = 2.650% kept HB2 LYS+ 20 - HA ASP- 93 5.000% * 1.7410% (0.45 1.0 0.52 0.79) = 1.741% kept HB3 LYS+ 21 - HA ASP- 93 5.000% * 0.3407% (0.28 1.0 0.16 0.02) = 0.341% HG3 LYS+ 58 - HA ASP- 93 5.000% * 0.1062% (0.71 1.0 0.02 0.20) = 0.106% HB3 LEU 35 - HA ASP- 93 5.000% * 0.1041% (0.70 1.0 0.02 0.02) = 0.104% QG LYS+ 120 - HA ASP- 93 5.000% * 0.1041% (0.70 1.0 0.02 0.02) = 0.104% QG2 THR 10 - HA ASP- 93 5.000% * 0.0973% (0.65 1.0 0.02 0.02) = 0.097% HB3 LEU 28 - HA ASP- 93 5.000% * 0.0668% (0.45 1.0 0.02 0.02) = 0.067% HG3 LYS+ 58 - HA LYS+ 20 5.000% * 0.0538% (0.36 1.0 0.02 0.50) = 0.054% HB3 LEU 35 - HA LYS+ 20 5.000% * 0.0527% (0.35 1.0 0.02 0.51) = 0.053% QG LYS+ 120 - HA LYS+ 20 5.000% * 0.0527% (0.35 1.0 0.02 0.02) = 0.053% HB3 LEU 28 - HA LYS+ 20 5.000% * 0.0338% (0.23 1.0 0.02 0.02) = 0.034% QG LYS+ 109 - HA ASP- 93 5.000% * 0.0306% (0.20 1.0 0.02 0.02) = 0.031% HG3 ARG+ 47 - HA ASP- 93 5.000% * 0.0306% (0.20 1.0 0.02 0.02) = 0.031% HG3 ARG+ 47 - HA LYS+ 20 5.000% * 0.0155% (0.10 1.0 0.02 0.02) = 0.015% QG LYS+ 109 - HA LYS+ 20 5.000% * 0.0155% (0.10 1.0 0.02 0.02) = 0.015% Peak 1419 (1.12, 4.51, 54.16 ppm): 18 chemical-shift based assignments, quality = 0.422, support = 4.41, residual support = 81.0: O T HB3 LYS+ 20 - HA LYS+ 20 5.556% * 37.7202% (0.36 10.0 10.00 6.51 125.77) = 37.720% kept O T HG3 LYS+ 20 - HA LYS+ 20 5.556% * 26.4337% (0.26 10.0 10.00 6.62 125.77) = 26.434% kept T HB3 LYS+ 20 - HA ASP- 93 5.556% * 20.3424% (0.72 1.0 10.00 0.55 0.79) = 20.342% kept T HG3 LYS+ 20 - HA ASP- 93 5.556% * 13.6129% (0.50 1.0 10.00 0.52 0.79) = 13.613% kept QG2 THR 10 - HA LYS+ 20 5.556% * 1.0245% (0.12 1.0 1.00 1.65 3.58) = 1.024% kept QG2 THR 2 - HA LYS+ 20 5.556% * 0.3955% (0.33 1.0 1.00 0.23 0.02) = 0.396% QG2 THR 2 - HA ASP- 93 5.556% * 0.0682% (0.66 1.0 1.00 0.02 0.02) = 0.068% QG2 THR 14 - HA ASP- 93 5.556% * 0.0659% (0.64 1.0 1.00 0.02 0.02) = 0.066% HB3 LEU 68 - HA ASP- 93 5.556% * 0.0581% (0.56 1.0 1.00 0.02 0.02) = 0.058% HG3 ARG+ 78 - HA ASP- 93 5.556% * 0.0581% (0.56 1.0 1.00 0.02 0.02) = 0.058% QG2 THR 11 - HA ASP- 93 5.556% * 0.0430% (0.42 1.0 1.00 0.02 0.02) = 0.043% QG2 THR 14 - HA LYS+ 20 5.556% * 0.0334% (0.32 1.0 1.00 0.02 0.02) = 0.033% HB3 LEU 68 - HA LYS+ 20 5.556% * 0.0294% (0.28 1.0 1.00 0.02 0.41) = 0.029% HG3 ARG+ 78 - HA LYS+ 20 5.556% * 0.0294% (0.28 1.0 1.00 0.02 0.11) = 0.029% HG3 LYS+ 32 - HA ASP- 93 5.556% * 0.0259% (0.25 1.0 1.00 0.02 0.02) = 0.026% QG2 THR 10 - HA ASP- 93 5.556% * 0.0245% (0.24 1.0 1.00 0.02 0.02) = 0.025% QG2 THR 11 - HA LYS+ 20 5.556% * 0.0218% (0.21 1.0 1.00 0.02 0.02) = 0.022% HG3 LYS+ 32 - HA LYS+ 20 5.556% * 0.0131% (0.13 1.0 1.00 0.02 7.51) = 0.013% Peak 1420 (1.76, 4.51, 54.16 ppm): 24 chemical-shift based assignments, quality = 0.181, support = 4.17, residual support = 80.9: T HD2 LYS+ 20 - HA LYS+ 20 4.167% * 64.0348% (0.14 10.00 6.23 125.77) = 64.035% kept T HD2 LYS+ 20 - HA ASP- 93 4.167% * 16.5862% (0.28 10.00 0.26 0.79) = 16.586% kept HB3 LYS+ 58 - HA ASP- 93 4.167% * 6.4602% (0.44 1.00 0.64 0.20) = 6.460% kept QG2 THR 10 - HA LYS+ 20 4.167% * 4.2227% (0.11 1.00 1.65 3.58) = 4.223% kept HB3 LYS+ 58 - HA LYS+ 20 4.167% * 3.1688% (0.22 1.00 0.62 0.50) = 3.169% kept HD2 LYS+ 34 - HA LYS+ 20 4.167% * 1.8741% (0.27 1.00 0.30 0.58) = 1.874% kept QB GLU- 3 - HA LYS+ 20 4.167% * 0.6725% (0.06 1.00 0.51 0.13) = 0.673% QD1 LEU 71 - HA ASP- 93 4.167% * 0.3303% (0.72 1.00 0.02 0.02) = 0.330% QB LYS+ 109 - HA ASP- 93 4.167% * 0.3252% (0.71 1.00 0.02 0.02) = 0.325% QB ARG+ 78 - HA ASP- 93 4.167% * 0.3187% (0.70 1.00 0.02 0.02) = 0.319% HB3 LEU 71 - HA ASP- 93 4.167% * 0.2575% (0.56 1.00 0.02 0.02) = 0.257% HD2 LYS+ 34 - HA ASP- 93 4.167% * 0.2447% (0.53 1.00 0.02 0.02) = 0.245% HB2 LEU 61 - HA ASP- 93 4.167% * 0.1908% (0.42 1.00 0.02 0.02) = 0.191% HB2 LEU 37 - HA ASP- 93 4.167% * 0.1773% (0.39 1.00 0.02 0.02) = 0.177% QD1 LEU 71 - HA LYS+ 20 4.167% * 0.1672% (0.36 1.00 0.02 0.02) = 0.167% QB LYS+ 109 - HA LYS+ 20 4.167% * 0.1647% (0.36 1.00 0.02 0.02) = 0.165% QB ARG+ 78 - HA LYS+ 20 4.167% * 0.1614% (0.35 1.00 0.02 0.11) = 0.161% HB3 LEU 71 - HA LYS+ 20 4.167% * 0.1304% (0.28 1.00 0.02 0.02) = 0.130% HB3 LYS+ 66 - HA ASP- 93 4.167% * 0.1149% (0.25 1.00 0.02 0.02) = 0.115% QG2 THR 10 - HA ASP- 93 4.167% * 0.1011% (0.22 1.00 0.02 0.02) = 0.101% HB2 LEU 61 - HA LYS+ 20 4.167% * 0.0966% (0.21 1.00 0.02 0.02) = 0.097% HB2 LEU 37 - HA LYS+ 20 4.167% * 0.0898% (0.20 1.00 0.02 0.02) = 0.090% HB3 LYS+ 66 - HA LYS+ 20 4.167% * 0.0582% (0.13 1.00 0.02 0.02) = 0.058% QB GLU- 3 - HA ASP- 93 4.167% * 0.0520% (0.11 1.00 0.02 0.02) = 0.052% Peak 1421 (6.49, 1.35, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.724, support = 5.0, residual support = 27.9: T QE TYR 22 - HB2 LYS+ 20 100.000% *100.0000% (0.72 10.00 5.00 27.87) = 100.000% kept Peak 1422 (7.55, 1.35, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.837, support = 10.6, residual support = 111.3: HN LYS+ 21 - HB2 LYS+ 20 100.000% *100.0000% (0.84 10.58 111.29) = 100.000% kept Peak 1423 (8.73, 1.35, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.827, support = 7.56, residual support = 115.4: O HN LYS+ 20 - HB2 LYS+ 20 50.000% * 91.2376% (0.84 10.0 8.07 125.77) = 91.238% kept HN LYS+ 32 - HB2 LYS+ 20 50.000% * 8.7624% (0.72 1.0 2.22 7.51) = 8.762% kept Peak 1424 (6.49, 1.12, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 5.6, residual support = 27.9: T QE TYR 22 - HB3 LYS+ 20 100.000% *100.0000% (0.73 10.00 5.60 27.87) = 100.000% kept Peak 1425 (7.56, 1.12, 38.31 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 11.3, residual support = 111.3: HN LYS+ 21 - HB3 LYS+ 20 100.000% *100.0000% (0.87 11.26 111.29) = 100.000% kept Peak 1426 (8.73, 1.12, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.83, support = 7.79, residual support = 116.6: O HN LYS+ 20 - HB3 LYS+ 20 50.000% * 92.2577% (0.84 10.0 8.28 125.77) = 92.258% kept HN LYS+ 32 - HB3 LYS+ 20 50.000% * 7.7423% (0.73 1.0 1.94 7.51) = 7.742% kept Peak 1427 (8.73, 1.30, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.368, support = 5.81, residual support = 91.3: HN LYS+ 20 - HG2 LYS+ 20 12.500% * 42.7823% (0.35 8.51 125.77) = 42.782% kept HN LYS+ 20 - QG LYS+ 21 12.500% * 33.2116% (0.41 5.69 111.29) = 33.212% kept HN LYS+ 32 - QG LYS+ 21 12.500% * 7.9885% (0.35 1.58 0.87) = 7.988% kept HN LYS+ 32 - HG2 LYS+ 20 12.500% * 6.5568% (0.30 1.51 7.51) = 6.557% kept HN LYS+ 32 - QG LYS+ 92 12.500% * 4.1972% (0.43 0.69 0.02) = 4.197% kept HN LYS+ 20 - QG LYS+ 92 12.500% * 2.9206% (0.49 0.41 0.02) = 2.921% kept HN LYS+ 20 - QG LYS+ 99 12.500% * 1.3803% (0.14 0.70 0.02) = 1.380% kept HN LYS+ 32 - QG LYS+ 99 12.500% * 0.9628% (0.12 0.57 0.18) = 0.963% Peak 1428 (7.56, 1.30, 25.04 ppm): 4 chemical-shift based assignments, quality = 0.393, support = 8.17, residual support = 97.8: HN LYS+ 21 - QG LYS+ 21 25.000% * 49.5374% (0.42 8.29 95.07) = 49.537% kept HN LYS+ 21 - HG2 LYS+ 20 25.000% * 45.5509% (0.36 8.85 111.29) = 45.551% kept HN LYS+ 21 - QG LYS+ 92 25.000% * 3.1629% (0.51 0.44 0.24) = 3.163% kept HN LYS+ 21 - QG LYS+ 99 25.000% * 1.7488% (0.14 0.87 0.02) = 1.749% kept Peak 1429 (7.55, 1.11, 25.04 ppm): 1 chemical-shift based assignment, quality = 0.784, support = 9.62, residual support = 111.3: HN LYS+ 21 - HG3 LYS+ 20 100.000% *100.0000% (0.78 9.62 111.29) = 100.000% kept Peak 1430 (8.73, 1.11, 25.04 ppm): 2 chemical-shift based assignments, quality = 0.805, support = 7.44, residual support = 99.6: HN LYS+ 20 - HG3 LYS+ 20 50.000% * 77.8593% (0.81 8.82 125.77) = 77.859% kept HN LYS+ 32 - HG3 LYS+ 20 50.000% * 22.1407% (0.78 2.59 7.51) = 22.141% kept Peak 1431 (4.50, 1.78, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.521, support = 3.15, residual support = 59.8: T HA LYS+ 20 - HD2 LYS+ 20 11.111% * 47.2907% (0.15 10.00 6.23 125.77) = 47.291% kept T HA ASP- 93 - HD2 LYS+ 20 11.111% * 38.7965% (0.96 10.00 0.26 0.79) = 38.797% kept HA THR 62 - HD2 LYS+ 20 11.111% * 9.4674% (0.68 1.00 0.90 0.11) = 9.467% kept HA PRO 23 - HD2 LYS+ 20 11.111% * 2.8748% (0.34 1.00 0.55 0.16) = 2.875% kept HA ALA 13 - HD2 LYS+ 20 11.111% * 0.4470% (0.37 1.00 0.08 0.02) = 0.447% HA MET 96 - HD2 LYS+ 20 11.111% * 0.3058% (0.99 1.00 0.02 0.02) = 0.306% HA THR 14 - HD2 LYS+ 20 11.111% * 0.2958% (0.96 1.00 0.02 0.02) = 0.296% HB THR 11 - HD2 LYS+ 20 11.111% * 0.2659% (0.86 1.00 0.02 0.02) = 0.266% HA ASP- 90 - HD2 LYS+ 20 11.111% * 0.2560% (0.83 1.00 0.02 0.02) = 0.256% Peak 1432 (4.51, 1.54, 28.93 ppm): 11 chemical-shift based assignments, quality = 0.519, support = 3.51, residual support = 72.7: HA LYS+ 20 - HD3 LYS+ 20 9.091% * 57.7685% (0.31 5.88 125.77) = 57.768% kept HA ASP- 93 - HD3 LYS+ 20 9.091% * 8.1820% (0.99 0.26 0.79) = 8.182% kept HA MET 96 - HD3 LYS+ 20 9.091% * 7.8481% (0.94 0.26 0.02) = 7.848% kept HB THR 11 - HD3 LYS+ 20 9.091% * 7.7570% (0.99 0.25 0.02) = 7.757% kept HA PRO 23 - HD3 LYS+ 20 9.091% * 7.5820% (0.56 0.42 0.16) = 7.582% kept HA THR 14 - HD3 LYS+ 20 9.091% * 6.2668% (0.80 0.25 0.02) = 6.267% kept HA THR 62 - HD3 LYS+ 20 9.091% * 3.7474% (0.45 0.26 0.11) = 3.747% kept HA ASP- 90 - HD3 LYS+ 20 9.091% * 0.3863% (0.60 0.02 0.02) = 0.386% HA SER 45 - HD3 LYS+ 20 9.091% * 0.1771% (0.28 0.02 0.02) = 0.177% HA PHE 91 - HD3 LYS+ 20 9.091% * 0.1588% (0.25 0.02 0.02) = 0.159% HA ALA 13 - HD3 LYS+ 20 9.091% * 0.1260% (0.20 0.02 0.02) = 0.126% Peak 1433 (2.87, 1.54, 28.93 ppm): 3 chemical-shift based assignments, quality = 0.903, support = 1.13, residual support = 2.5: HB2 ASP- 83 - HD3 LYS+ 20 33.333% * 52.1297% (0.98 1.11 3.58) = 52.130% kept HB3 TYR 100 - HD3 LYS+ 20 33.333% * 47.2702% (0.83 1.18 1.34) = 47.270% kept HE3 LYS+ 33 - HD3 LYS+ 20 33.333% * 0.6001% (0.13 0.09 0.68) = 0.600% Peak 1434 (1.78, 1.54, 28.93 ppm): 11 chemical-shift based assignments, quality = 0.963, support = 4.35, residual support = 118.7: O HD2 LYS+ 20 - HD3 LYS+ 20 9.091% * 94.3355% (0.98 10.0 1.00 4.59 125.77) = 94.335% kept T HB2 LEU 61 - HD3 LYS+ 20 9.091% * 3.7566% (0.99 1.0 10.00 0.08 0.02) = 3.757% kept QG2 THR 10 - HD3 LYS+ 20 9.091% * 1.5671% (0.26 1.0 1.00 1.24 3.58) = 1.567% kept HB3 LYS+ 66 - HD3 LYS+ 20 9.091% * 0.0929% (0.96 1.0 1.00 0.02 0.02) = 0.093% QB GLU- 3 - HD3 LYS+ 20 9.091% * 0.0736% (0.76 1.0 1.00 0.02 0.13) = 0.074% HB3 LYS+ 58 - HD3 LYS+ 20 9.091% * 0.0478% (0.50 1.0 1.00 0.02 0.50) = 0.048% QD1 LEU 71 - HD3 LYS+ 20 9.091% * 0.0361% (0.37 1.0 1.00 0.02 0.02) = 0.036% QB LYS+ 109 - HD3 LYS+ 20 9.091% * 0.0328% (0.34 1.0 1.00 0.02 0.02) = 0.033% QB ARG+ 78 - HD3 LYS+ 20 9.091% * 0.0297% (0.31 1.0 1.00 0.02 0.11) = 0.030% HB3 LEU 71 - HD3 LYS+ 20 9.091% * 0.0148% (0.15 1.0 1.00 0.02 0.02) = 0.015% HD2 LYS+ 34 - HD3 LYS+ 20 9.091% * 0.0130% (0.13 1.0 1.00 0.02 0.58) = 0.013% Peak 1435 (1.30, 1.54, 28.93 ppm): 11 chemical-shift based assignments, quality = 0.591, support = 3.72, residual support = 101.7: O HG2 LYS+ 20 - HD3 LYS+ 20 9.091% * 38.5797% (0.25 10.0 1.00 4.70 125.77) = 38.580% kept QG LYS+ 21 - HD3 LYS+ 20 9.091% * 24.7529% (0.83 1.0 1.00 3.83 111.29) = 24.753% kept HB3 LYS+ 21 - HD3 LYS+ 20 9.091% * 22.7927% (0.80 1.0 1.00 3.68 111.29) = 22.793% kept QG2 THR 10 - HD3 LYS+ 20 9.091% * 7.8197% (0.81 1.0 1.00 1.24 3.58) = 7.820% kept QG LYS+ 92 - HD3 LYS+ 20 9.091% * 3.8094% (0.99 1.0 1.00 0.49 0.02) = 3.809% kept QG LYS+ 99 - HD3 LYS+ 20 9.091% * 1.5826% (0.34 1.0 1.00 0.60 0.02) = 1.583% kept T HG3 LYS+ 58 - HD3 LYS+ 20 9.091% * 0.3062% (0.20 1.0 10.00 0.02 0.50) = 0.306% HG12 ILE 48 - HD3 LYS+ 20 9.091% * 0.1547% (1.00 1.0 1.00 0.02 0.28) = 0.155% HB3 LEU 31 - HD3 LYS+ 20 9.091% * 0.1063% (0.68 1.0 1.00 0.02 3.64) = 0.106% HG13 ILE 79 - HD3 LYS+ 20 9.091% * 0.0528% (0.34 1.0 1.00 0.02 0.33) = 0.053% QB ALA 116 - HD3 LYS+ 20 9.091% * 0.0430% (0.28 1.0 1.00 0.02 0.02) = 0.043% Peak 1436 (1.13, 1.54, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.636, support = 6.15, residual support = 122.5: O T HB3 LYS+ 20 - HD3 LYS+ 20 11.111% * 77.3200% (0.76 10.0 10.00 6.25 125.77) = 77.320% kept O HG3 LYS+ 20 - HD3 LYS+ 20 11.111% * 20.0222% (0.20 10.0 1.00 6.43 125.77) = 20.022% kept QG2 THR 10 - HD3 LYS+ 20 11.111% * 2.2420% (0.36 1.0 1.00 1.24 3.58) = 2.242% kept HB3 LEU 68 - HD3 LYS+ 20 11.111% * 0.0992% (0.98 1.0 1.00 0.02 0.41) = 0.099% HG3 ARG+ 78 - HD3 LYS+ 20 11.111% * 0.0992% (0.98 1.0 1.00 0.02 0.11) = 0.099% QG2 THR 14 - HD3 LYS+ 20 11.111% * 0.0934% (0.92 1.0 1.00 0.02 0.02) = 0.093% QG2 THR 2 - HD3 LYS+ 20 11.111% * 0.0907% (0.89 1.0 1.00 0.02 0.02) = 0.091% HG2 ARG+ 74 - HD3 LYS+ 20 11.111% * 0.0177% (0.17 1.0 1.00 0.02 0.02) = 0.018% QG2 THR 111 - HD3 LYS+ 20 11.111% * 0.0156% (0.15 1.0 1.00 0.02 0.02) = 0.016% Peak 1437 (1.79, 1.12, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.584, support = 6.12, residual support = 116.1: O HD2 LYS+ 20 - HB3 LYS+ 20 14.286% * 92.2239% (0.60 10.0 6.54 125.77) = 92.224% kept QG2 THR 10 - HB3 LYS+ 20 14.286% * 3.0547% (0.20 1.0 1.98 3.58) = 3.055% kept QB GLU- 3 - HB3 LYS+ 20 14.286% * 2.4216% (0.82 1.0 0.38 0.13) = 2.422% kept HB3 LYS+ 58 - HB3 LYS+ 20 14.286% * 2.1034% (0.36 1.0 0.77 0.50) = 2.103% kept HB3 LYS+ 66 - HB3 LYS+ 20 14.286% * 0.0975% (0.63 1.0 0.02 0.02) = 0.097% HB2 LEU 61 - HB3 LYS+ 20 14.286% * 0.0654% (0.42 1.0 0.02 0.02) = 0.065% HB3 MET 46 - HB3 LYS+ 20 14.286% * 0.0335% (0.22 1.0 0.02 0.02) = 0.033% Peak 1438 (7.55, 1.78, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.92, support = 8.66, residual support = 111.3: HN LYS+ 21 - HD2 LYS+ 20 100.000% *100.0000% (0.92 8.66 111.29) = 100.000% kept Peak 1439 (7.55, 1.54, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.92, support = 7.86, residual support = 111.3: HN LYS+ 21 - HD3 LYS+ 20 100.000% *100.0000% (0.92 7.86 111.29) = 100.000% kept Peak 1440 (4.95, 5.38, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.778, support = 4.46, residual support = 15.0: HA ILE 48 - HA LYS+ 21 33.333% * 34.4122% (0.84 4.23 22.74) = 34.412% kept HA GLU- 19 - HA LYS+ 21 33.333% * 34.2765% (0.81 4.36 11.30) = 34.276% kept HA ASP- 6 - HA LYS+ 21 33.333% * 31.3113% (0.67 4.80 10.62) = 31.311% kept Peak 1441 (1.48, 5.38, 54.81 ppm): 7 chemical-shift based assignments, quality = 0.786, support = 4.72, residual support = 82.6: O T HB2 LYS+ 21 - HA LYS+ 21 14.286% * 86.7277% (0.81 10.0 10.00 5.17 95.07) = 86.728% kept QG2 THR 10 - HA LYS+ 21 14.286% * 9.5703% (0.82 1.0 1.00 2.19 1.30) = 9.570% kept HB3 LYS+ 58 - HA LYS+ 21 14.286% * 1.8112% (0.22 1.0 1.00 1.53 0.19) = 1.811% kept HB3 ARG+ 47 - HA LYS+ 21 14.286% * 0.8986% (0.58 1.0 1.00 0.29 0.20) = 0.899% HG12 ILE 9 - HA LYS+ 21 14.286% * 0.8764% (0.41 1.0 1.00 0.40 0.31) = 0.876% QG LYS+ 33 - HA LYS+ 21 14.286% * 0.0720% (0.67 1.0 1.00 0.02 0.02) = 0.072% HG12 ILE 79 - HA LYS+ 21 14.286% * 0.0437% (0.41 1.0 1.00 0.02 0.02) = 0.044% Peak 1442 (1.29, 5.38, 54.81 ppm): 9 chemical-shift based assignments, quality = 0.695, support = 3.77, residual support = 63.8: O T QG LYS+ 21 - HA LYS+ 21 11.111% * 40.8062% (0.81 10.0 10.00 5.26 95.07) = 40.806% kept O T HB3 LYS+ 21 - HA LYS+ 21 11.111% * 25.6460% (0.51 10.0 10.00 5.04 95.07) = 25.646% kept T QG LYS+ 92 - HA LYS+ 21 11.111% * 17.4757% (0.81 1.0 10.00 0.86 0.24) = 17.476% kept T QG LYS+ 99 - HA LYS+ 21 11.111% * 8.6431% (0.44 1.0 10.00 0.78 0.02) = 8.643% kept QG2 THR 10 - HA LYS+ 21 11.111% * 3.7059% (0.67 1.0 1.00 2.19 1.30) = 3.706% kept HG12 ILE 48 - HA LYS+ 21 11.111% * 1.9745% (0.80 1.0 1.00 0.99 22.74) = 1.974% kept HB3 LEU 31 - HA LYS+ 21 11.111% * 1.7074% (0.73 1.0 1.00 0.93 4.23) = 1.707% kept HG13 ILE 79 - HA LYS+ 21 11.111% * 0.0222% (0.44 1.0 1.00 0.02 0.02) = 0.022% QB ALA 116 - HA LYS+ 21 11.111% * 0.0190% (0.38 1.0 1.00 0.02 0.02) = 0.019% Peak 1443 (0.64, 5.38, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.451, support = 3.42, residual support = 12.8: QD1 ILE 48 - HA LYS+ 21 33.333% * 50.6715% (0.41 4.68 22.74) = 50.672% kept QB ALA 24 - HA LYS+ 21 33.333% * 28.6887% (0.64 1.69 1.36) = 28.689% kept QD1 LEU 31 - HA LYS+ 21 33.333% * 20.6398% (0.29 2.72 4.23) = 20.640% kept Peak 1444 (1.31, 1.48, 34.75 ppm): 12 chemical-shift based assignments, quality = 0.629, support = 4.16, residual support = 86.9: O HB3 LYS+ 21 - HB2 LYS+ 21 8.333% * 53.7649% (0.76 10.0 4.08 95.07) = 53.765% kept O QG LYS+ 21 - HB2 LYS+ 21 8.333% * 31.0541% (0.44 10.0 5.28 95.07) = 31.054% kept HG2 LYS+ 20 - HB2 LYS+ 21 8.333% * 4.7501% (0.38 1.0 3.56 111.29) = 4.750% kept HG12 ILE 48 - HB2 LYS+ 21 8.333% * 3.9880% (0.69 1.0 1.62 22.74) = 3.988% kept QG2 THR 10 - HB2 LYS+ 21 8.333% * 3.9845% (0.64 1.0 1.75 1.30) = 3.985% kept QG LYS+ 92 - HB2 LYS+ 21 8.333% * 2.3793% (0.67 1.0 1.00 0.24) = 2.379% kept HG3 LYS+ 58 - HB2 LYS+ 21 8.333% * 0.0225% (0.32 1.0 0.02 0.19) = 0.023% HB3 LEU 31 - HB2 LYS+ 21 8.333% * 0.0225% (0.32 1.0 0.02 4.23) = 0.023% QG LYS+ 120 - HB2 LYS+ 21 8.333% * 0.0085% (0.12 1.0 0.02 0.02) = 0.008% HB3 LEU 35 - HB2 LYS+ 21 8.333% * 0.0085% (0.12 1.0 0.02 0.02) = 0.008% QG LYS+ 99 - HB2 LYS+ 21 8.333% * 0.0085% (0.12 1.0 0.02 0.02) = 0.008% HG13 ILE 79 - HB2 LYS+ 21 8.333% * 0.0085% (0.12 1.0 0.02 0.02) = 0.008% Peak 1445 (0.64, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.409, support = 3.98, residual support = 13.7: QD1 ILE 48 - HB2 LYS+ 21 33.333% * 55.3548% (0.38 5.51 22.74) = 55.355% kept QB ALA 24 - HB2 LYS+ 21 33.333% * 25.5580% (0.59 1.62 1.36) = 25.558% kept QD1 LEU 31 - HB2 LYS+ 21 33.333% * 19.0872% (0.26 2.71 4.23) = 19.087% kept Peak 1446 (0.65, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.723, support = 4.31, residual support = 15.6: QD1 ILE 48 - HB3 LYS+ 21 50.000% * 61.3251% (0.73 5.00 22.74) = 61.325% kept QD1 LEU 31 - HB3 LYS+ 21 50.000% * 38.6749% (0.72 3.21 4.23) = 38.675% kept Peak 1447 (1.48, 1.31, 34.75 ppm): 7 chemical-shift based assignments, quality = 0.716, support = 3.85, residual support = 86.5: O T HB2 LYS+ 21 - HB3 LYS+ 21 14.286% * 90.8795% (0.72 10.0 10.00 4.08 95.07) = 90.880% kept QG2 THR 10 - HB3 LYS+ 21 14.286% * 7.6437% (0.71 1.0 1.00 1.70 1.30) = 7.644% kept HB3 ARG+ 47 - HB3 LYS+ 21 14.286% * 1.1380% (0.33 1.0 1.00 0.55 0.20) = 1.138% kept QG LYS+ 33 - HB3 LYS+ 21 14.286% * 0.2249% (0.41 1.0 1.00 0.09 0.02) = 0.225% HG12 ILE 79 - HB3 LYS+ 21 14.286% * 0.0666% (0.53 1.0 1.00 0.02 0.02) = 0.067% HG12 ILE 9 - HB3 LYS+ 21 14.286% * 0.0255% (0.20 1.0 1.00 0.02 0.31) = 0.025% HB3 LYS+ 58 - HB3 LYS+ 21 14.286% * 0.0219% (0.17 1.0 1.00 0.02 0.19) = 0.022% Peak 1448 (2.85, 1.31, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.249, support = 2.93, residual support = 7.73: HB2 ASP- 83 - HB3 LYS+ 21 100.000% *100.0000% (0.25 2.93 7.73) = 100.000% kept Peak 1449 (2.87, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.709, support = 2.14, residual support = 6.3: HB2 ASP- 83 - HB2 LYS+ 21 33.333% * 55.9182% (0.74 2.27 7.73) = 55.918% kept HB3 TYR 100 - HB2 LYS+ 21 33.333% * 43.7196% (0.67 1.98 4.52) = 43.720% kept HE3 LYS+ 33 - HB2 LYS+ 21 33.333% * 0.3622% (0.12 0.09 0.02) = 0.362% Peak 1450 (4.96, 1.48, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.616, support = 4.32, residual support = 15.2: HA ASP- 6 - HB2 LYS+ 21 33.333% * 40.9142% (0.76 4.03 10.62) = 40.914% kept HA ILE 48 - HB2 LYS+ 21 33.333% * 36.4397% (0.56 4.90 22.74) = 36.440% kept HA GLU- 19 - HB2 LYS+ 21 33.333% * 22.6461% (0.44 3.91 11.30) = 22.646% kept Peak 1451 (5.39, 1.48, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.752, support = 5.05, residual support = 92.7: O T HA LYS+ 21 - HB2 LYS+ 21 50.000% * 97.4580% (0.76 10.0 10.00 5.17 95.07) = 97.458% kept HA TYR 5 - HB2 LYS+ 21 50.000% * 2.5420% (0.59 1.0 1.00 0.67 1.81) = 2.542% kept Peak 1452 (4.96, 1.31, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.557, support = 4.4, residual support = 19.4: T HA ILE 48 - HB3 LYS+ 21 33.333% * 71.9173% (0.53 10.00 4.68 22.74) = 71.917% kept HA ASP- 6 - HB3 LYS+ 21 33.333% * 19.2420% (0.72 1.00 3.92 10.62) = 19.242% kept HA GLU- 19 - HB3 LYS+ 21 33.333% * 8.8407% (0.41 1.00 3.15 11.30) = 8.841% kept Peak 1453 (5.38, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.574, support = 4.95, residual support = 92.5: O T HA LYS+ 21 - HB3 LYS+ 21 50.000% * 97.1931% (0.58 10.0 10.00 5.04 95.07) = 97.193% kept HA TYR 5 - HB3 LYS+ 21 50.000% * 2.8069% (0.20 1.0 1.00 1.66 1.81) = 2.807% kept Peak 1454 (1.29, 1.29, 25.04 ppm): 3 diagonal assignments: * QG LYS+ 21 - QG LYS+ 21 (0.70) kept QG LYS+ 92 - QG LYS+ 92 (0.43) kept QG LYS+ 99 - QG LYS+ 99 (0.38) kept Peak 1455 (5.39, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.609, support = 3.5, residual support = 56.8: O T HA LYS+ 21 - QG LYS+ 21 16.667% * 59.6223% (0.68 10.0 10.00 5.26 95.07) = 59.622% kept T HA LYS+ 21 - QG LYS+ 99 16.667% * 18.5470% (0.55 1.0 10.00 0.78 0.02) = 18.547% kept T HA LYS+ 21 - QG LYS+ 92 16.667% * 18.1240% (0.48 1.0 10.00 0.86 0.24) = 18.124% kept HA TYR 5 - QG LYS+ 21 16.667% * 3.3058% (0.37 1.0 1.00 2.07 1.81) = 3.306% kept HA TYR 5 - QG LYS+ 92 16.667% * 0.3753% (0.26 1.0 1.00 0.33 0.02) = 0.375% HA TYR 5 - QG LYS+ 99 16.667% * 0.0256% (0.29 1.0 1.00 0.02 0.02) = 0.026% Peak 1456 (4.95, 1.29, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.664, support = 3.1, residual support = 19.2: T HA ILE 48 - QG LYS+ 21 11.111% * 71.3874% (0.70 10.00 2.65 22.74) = 71.387% kept HA ASP- 6 - QG LYS+ 21 11.111% * 14.5189% (0.56 1.00 5.08 10.62) = 14.519% kept HA GLU- 19 - QG LYS+ 21 11.111% * 12.7081% (0.67 1.00 3.69 11.30) = 12.708% kept T HA ILE 48 - QG LYS+ 99 11.111% * 0.5716% (0.56 10.00 0.02 0.02) = 0.572% T HA ILE 48 - QG LYS+ 92 11.111% * 0.5067% (0.49 10.00 0.02 0.02) = 0.507% HA ASP- 6 - QG LYS+ 92 11.111% * 0.1575% (0.40 1.00 0.08 0.02) = 0.157% HA GLU- 19 - QG LYS+ 99 11.111% * 0.0552% (0.54 1.00 0.02 0.02) = 0.055% HA GLU- 19 - QG LYS+ 92 11.111% * 0.0489% (0.48 1.00 0.02 0.02) = 0.049% HA ASP- 6 - QG LYS+ 99 11.111% * 0.0458% (0.45 1.00 0.02 0.02) = 0.046% Peak 1457 (2.87, 1.29, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.596, support = 1.85, residual support = 5.33: HB2 ASP- 83 - QG LYS+ 21 11.111% * 40.8376% (0.67 2.01 7.73) = 40.838% kept HB3 TYR 100 - QG LYS+ 21 11.111% * 37.7486% (0.60 2.07 4.52) = 37.749% kept HB3 TYR 100 - QG LYS+ 99 11.111% * 18.9680% (0.48 1.30 2.47) = 18.968% kept HE3 LYS+ 33 - QG LYS+ 21 11.111% * 1.4744% (0.11 0.45 0.02) = 1.474% kept HB2 ASP- 83 - QG LYS+ 99 11.111% * 0.3254% (0.54 0.02 0.02) = 0.325% HB2 ASP- 83 - QG LYS+ 92 11.111% * 0.2885% (0.48 0.02 0.02) = 0.289% HB3 TYR 100 - QG LYS+ 92 11.111% * 0.2593% (0.43 0.02 0.02) = 0.259% HE3 LYS+ 33 - QG LYS+ 99 11.111% * 0.0520% (0.09 0.02 0.98) = 0.052% HE3 LYS+ 33 - QG LYS+ 92 11.111% * 0.0461% (0.08 0.02 0.02) = 0.046% Peak 1458 (1.29, 1.52, 29.57 ppm): 27 chemical-shift based assignments, quality = 0.642, support = 3.71, residual support = 83.7: O QG LYS+ 21 - QD LYS+ 21 3.704% * 52.7886% (0.76 10.0 3.78 95.07) = 52.789% kept O HB3 LYS+ 21 - QD LYS+ 21 3.704% * 33.1768% (0.48 10.0 4.74 95.07) = 33.177% kept QG2 THR 10 - QD LYS+ 21 3.704% * 3.0925% (0.63 1.0 1.41 1.30) = 3.092% kept HG12 ILE 48 - QD LYS+ 21 3.704% * 2.7608% (0.75 1.0 1.07 22.74) = 2.761% kept QG LYS+ 21 - QD LYS+ 118 3.704% * 2.1455% (0.82 1.0 0.75 0.10) = 2.146% kept HB3 LEU 31 - QD LYS+ 21 3.704% * 1.8973% (0.69 1.0 0.80 4.23) = 1.897% kept HB3 LEU 31 - QD LYS+ 32 3.704% * 1.3746% (0.19 1.0 2.05 85.36) = 1.375% kept HB3 LYS+ 21 - QD LYS+ 118 3.704% * 1.3140% (0.52 1.0 0.73 0.10) = 1.314% kept QG LYS+ 92 - QD LYS+ 21 3.704% * 0.9790% (0.76 1.0 0.37 0.24) = 0.979% QG LYS+ 92 - QD LYS+ 118 3.704% * 0.0569% (0.82 1.0 0.02 0.02) = 0.057% HG12 ILE 48 - QD LYS+ 118 3.704% * 0.0558% (0.81 1.0 0.02 0.02) = 0.056% HB3 LEU 31 - QD LYS+ 118 3.704% * 0.0512% (0.74 1.0 0.02 0.02) = 0.051% QG2 THR 10 - QD LYS+ 118 3.704% * 0.0472% (0.68 1.0 0.02 0.02) = 0.047% HG13 ILE 79 - QD LYS+ 118 3.704% * 0.0310% (0.45 1.0 0.02 0.02) = 0.031% QG LYS+ 99 - QD LYS+ 118 3.704% * 0.0310% (0.45 1.0 0.02 0.02) = 0.031% QG LYS+ 99 - QD LYS+ 21 3.704% * 0.0288% (0.42 1.0 0.02 0.02) = 0.029% HG13 ILE 79 - QD LYS+ 21 3.704% * 0.0288% (0.42 1.0 0.02 0.02) = 0.029% QB ALA 116 - QD LYS+ 118 3.704% * 0.0264% (0.38 1.0 0.02 0.02) = 0.026% QB ALA 116 - QD LYS+ 21 3.704% * 0.0245% (0.35 1.0 0.02 0.02) = 0.025% QG LYS+ 21 - QD LYS+ 32 3.704% * 0.0149% (0.22 1.0 0.02 0.87) = 0.015% QG LYS+ 92 - QD LYS+ 32 3.704% * 0.0149% (0.22 1.0 0.02 0.02) = 0.015% HG12 ILE 48 - QD LYS+ 32 3.704% * 0.0146% (0.21 1.0 0.02 0.81) = 0.015% QG2 THR 10 - QD LYS+ 32 3.704% * 0.0123% (0.18 1.0 0.02 0.76) = 0.012% HB3 LYS+ 21 - QD LYS+ 32 3.704% * 0.0094% (0.14 1.0 0.02 0.87) = 0.009% QG LYS+ 99 - QD LYS+ 32 3.704% * 0.0081% (0.12 1.0 0.02 0.18) = 0.008% HG13 ILE 79 - QD LYS+ 32 3.704% * 0.0081% (0.12 1.0 0.02 0.02) = 0.008% QB ALA 116 - QD LYS+ 32 3.704% * 0.0069% (0.10 1.0 0.02 0.02) = 0.007% Peak 1459 (0.65, 1.52, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.709, support = 2.84, residual support = 22.8: QD1 ILE 48 - QD LYS+ 21 16.667% * 57.6138% (0.79 3.59 22.74) = 57.614% kept QD1 LEU 31 - QD LYS+ 21 16.667% * 29.2672% (0.78 1.86 4.23) = 29.267% kept QD1 LEU 31 - QD LYS+ 32 16.667% * 9.8735% (0.22 2.22 85.36) = 9.874% kept QD1 ILE 48 - QD LYS+ 32 16.667% * 2.5593% (0.22 0.56 0.81) = 2.559% kept QD1 ILE 48 - QD LYS+ 118 16.667% * 0.3462% (0.85 0.02 0.02) = 0.346% QD1 LEU 31 - QD LYS+ 118 16.667% * 0.3401% (0.84 0.02 0.02) = 0.340% Peak 1460 (2.88, 1.52, 29.57 ppm): 12 chemical-shift based assignments, quality = 0.674, support = 1.79, residual support = 6.88: HB3 TYR 100 - QD LYS+ 21 8.333% * 51.2759% (0.78 1.84 4.52) = 51.276% kept HB2 ASP- 83 - QD LYS+ 21 8.333% * 42.1882% (0.63 1.88 7.73) = 42.188% kept HE3 LYS+ 33 - QD LYS+ 32 8.333% * 3.3695% (0.07 1.38 38.57) = 3.370% kept HE3 LYS+ 33 - QD LYS+ 21 8.333% * 1.2432% (0.24 0.14 0.02) = 1.243% kept HB3 TYR 100 - QD LYS+ 118 8.333% * 0.5997% (0.85 0.02 0.02) = 0.600% HB2 ASP- 83 - QD LYS+ 118 8.333% * 0.4845% (0.68 0.02 0.02) = 0.485% HE3 LYS+ 33 - QD LYS+ 118 8.333% * 0.1868% (0.26 0.02 0.02) = 0.187% HB2 ASP- 54 - QD LYS+ 118 8.333% * 0.1682% (0.24 0.02 0.02) = 0.168% HB3 TYR 100 - QD LYS+ 32 8.333% * 0.1570% (0.22 0.02 0.02) = 0.157% HB2 ASP- 54 - QD LYS+ 21 8.333% * 0.1560% (0.22 0.02 0.02) = 0.156% HB2 ASP- 83 - QD LYS+ 32 8.333% * 0.1268% (0.18 0.02 0.02) = 0.127% HB2 ASP- 54 - QD LYS+ 32 8.333% * 0.0440% (0.06 0.02 0.02) = 0.044% Peak 1461 (4.96, 1.52, 29.57 ppm): 9 chemical-shift based assignments, quality = 0.621, support = 3.65, residual support = 13.6: HA ASP- 6 - QD LYS+ 21 11.111% * 44.6077% (0.78 4.14 10.62) = 44.608% kept HA ILE 48 - QD LYS+ 21 11.111% * 27.5381% (0.57 3.49 22.74) = 27.538% kept HA GLU- 19 - QD LYS+ 21 11.111% * 22.2556% (0.45 3.61 11.30) = 22.256% kept HA GLU- 19 - QD LYS+ 32 11.111% * 2.1786% (0.13 1.25 2.14) = 2.179% kept HA GLU- 19 - QD LYS+ 118 11.111% * 2.1432% (0.48 0.32 0.02) = 2.143% kept HA ASP- 6 - QD LYS+ 32 11.111% * 0.8295% (0.22 0.27 0.02) = 0.829% HA ASP- 6 - QD LYS+ 118 11.111% * 0.2324% (0.85 0.02 0.02) = 0.232% HA ILE 48 - QD LYS+ 118 11.111% * 0.1703% (0.62 0.02 0.02) = 0.170% HA ILE 48 - QD LYS+ 32 11.111% * 0.0446% (0.16 0.02 0.81) = 0.045% Peak 1462 (5.39, 1.52, 29.57 ppm): 6 chemical-shift based assignments, quality = 0.728, support = 4.04, residual support = 69.7: HA LYS+ 21 - QD LYS+ 21 16.667% * 73.0520% (0.78 5.21 95.07) = 73.052% kept HA TYR 5 - QD LYS+ 21 16.667% * 12.3444% (0.60 1.13 1.81) = 12.344% kept HA LYS+ 21 - QD LYS+ 118 16.667% * 9.2017% (0.84 0.61 0.10) = 9.202% kept HA LYS+ 21 - QD LYS+ 32 16.667% * 3.1321% (0.22 0.79 0.87) = 3.132% kept HA TYR 5 - QD LYS+ 32 16.667% * 2.0339% (0.17 0.66 1.53) = 2.034% kept HA TYR 5 - QD LYS+ 118 16.667% * 0.2359% (0.65 0.02 0.02) = 0.236% Peak 1463 (7.55, 1.52, 29.57 ppm): 3 chemical-shift based assignments, quality = 0.741, support = 7.37, residual support = 82.6: HN LYS+ 21 - QD LYS+ 21 33.333% * 86.8306% (0.76 8.32 95.07) = 86.831% kept HN LYS+ 21 - QD LYS+ 118 33.333% * 8.1815% (0.82 0.73 0.10) = 8.182% kept HN LYS+ 21 - QD LYS+ 32 33.333% * 4.9879% (0.22 1.69 0.87) = 4.988% kept Peak 1464 (7.55, 1.29, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.519, support = 7.47, residual support = 84.8: HN LYS+ 21 - QG LYS+ 21 33.333% * 89.1710% (0.53 8.29 95.07) = 89.171% kept HN LYS+ 21 - QG LYS+ 99 33.333% * 7.4890% (0.43 0.87 0.02) = 7.489% kept HN LYS+ 21 - QG LYS+ 92 33.333% * 3.3400% (0.38 0.44 0.24) = 3.340% kept Peak 1465 (8.54, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.675, support = 5.87, residual support = 61.2: HN TYR 22 - QG LYS+ 21 16.667% * 87.4283% (0.70 6.62 69.94) = 87.428% kept HN TYR 22 - QG LYS+ 99 16.667% * 8.4310% (0.56 0.80 0.12) = 8.431% kept HN TYR 22 - QG LYS+ 92 16.667% * 4.0382% (0.49 0.43 0.02) = 4.038% kept HN GLU- 94 - QG LYS+ 21 16.667% * 0.0408% (0.11 0.02 0.02) = 0.041% HN GLU- 94 - QG LYS+ 99 16.667% * 0.0327% (0.09 0.02 0.02) = 0.033% HN GLU- 94 - QG LYS+ 92 16.667% * 0.0290% (0.08 0.02 0.02) = 0.029% Peak 1466 (7.55, 1.31, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.704, support = 7.91, residual support = 95.1: O HN LYS+ 21 - HB3 LYS+ 21 100.000% *100.0000% (0.70 10.0 7.91 95.07) = 100.000% kept Peak 1467 (7.56, 1.48, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.765, support = 8.0, residual support = 95.1: O HN LYS+ 21 - HB2 LYS+ 21 100.000% *100.0000% (0.76 10.0 8.00 95.07) = 100.000% kept Peak 1468 (7.55, 5.38, 54.81 ppm): 1 chemical-shift based assignment, quality = 0.643, support = 8.49, residual support = 95.1: O HN LYS+ 21 - HA LYS+ 21 100.000% *100.0000% (0.64 10.0 8.49 95.07) = 100.000% kept Peak 1469 (8.54, 5.38, 54.81 ppm): 2 chemical-shift based assignments, quality = 0.839, support = 6.66, residual support = 69.9: O HN TYR 22 - HA LYS+ 21 50.000% * 99.9845% (0.84 10.0 6.66 69.94) = 99.985% kept HN GLU- 94 - HA LYS+ 21 50.000% * 0.0155% (0.13 1.0 0.02 0.02) = 0.015% Peak 1470 (8.54, 1.48, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.691, support = 6.38, residual support = 69.9: HN TYR 22 - HB2 LYS+ 21 50.000% * 99.8923% (0.69 6.38 69.94) = 99.892% kept HN GLU- 94 - HB2 LYS+ 21 50.000% * 0.1077% (0.24 0.02 0.02) = 0.108% Peak 1471 (8.54, 1.31, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.728, support = 6.48, residual support = 69.9: HN TYR 22 - HB3 LYS+ 21 50.000% * 99.9523% (0.73 6.48 69.94) = 99.952% kept HN GLU- 94 - HB3 LYS+ 21 50.000% * 0.0477% (0.11 0.02 0.02) = 0.048% Peak 1472 (8.04, 1.29, 25.04 ppm): 18 chemical-shift based assignments, quality = 0.449, support = 0.463, residual support = 0.501: HN ASP- 44 - QG LYS+ 21 5.556% * 42.8825% (0.58 0.55 0.14) = 42.882% kept HN PHE 91 - QG LYS+ 92 5.556% * 25.1641% (0.24 0.78 1.23) = 25.164% kept HN LYS+ 92 - QG LYS+ 92 5.556% * 12.7573% (0.49 0.19 0.96) = 12.757% kept HN LYS+ 92 - QG LYS+ 99 5.556% * 6.6195% (0.56 0.09 0.02) = 6.619% kept HN LYS+ 92 - QG LYS+ 21 5.556% * 1.8709% (0.70 0.02 0.24) = 1.871% kept HN VAL 114 - QG LYS+ 21 5.556% * 1.3586% (0.51 0.02 0.02) = 1.359% kept HN ASP- 44 - QG LYS+ 99 5.556% * 1.2512% (0.47 0.02 0.02) = 1.251% kept HN ASP- 44 - QG LYS+ 92 5.556% * 1.1092% (0.41 0.02 0.02) = 1.109% kept HN VAL 114 - QG LYS+ 99 5.556% * 1.0878% (0.41 0.02 0.02) = 1.088% kept HN LEU 35 - QG LYS+ 21 5.556% * 1.0592% (0.39 0.02 0.02) = 1.059% kept HN VAL 114 - QG LYS+ 92 5.556% * 0.9643% (0.36 0.02 0.02) = 0.964% HN PHE 91 - QG LYS+ 21 5.556% * 0.9107% (0.34 0.02 0.02) = 0.911% HN LEU 35 - QG LYS+ 99 5.556% * 0.8481% (0.32 0.02 0.02) = 0.848% HN LEU 35 - QG LYS+ 92 5.556% * 0.7518% (0.28 0.02 0.02) = 0.752% HN PHE 91 - QG LYS+ 99 5.556% * 0.7291% (0.27 0.02 0.02) = 0.729% HN ASP- 30 - QG LYS+ 21 5.556% * 0.2532% (0.09 0.02 0.02) = 0.253% HN ASP- 30 - QG LYS+ 99 5.556% * 0.2027% (0.08 0.02 0.02) = 0.203% HN ASP- 30 - QG LYS+ 92 5.556% * 0.1797% (0.07 0.02 0.02) = 0.180% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1473 (8.90, 1.29, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.482, support = 4.25, residual support = 10.5: HN LEU 7 - QG LYS+ 21 16.667% * 62.2910% (0.37 5.76 16.25) = 62.291% kept HN VAL 43 - QG LYS+ 21 16.667% * 36.7668% (0.69 1.80 1.02) = 36.767% kept HN VAL 43 - QG LYS+ 99 16.667% * 0.3262% (0.55 0.02 0.02) = 0.326% HN VAL 43 - QG LYS+ 92 16.667% * 0.2892% (0.49 0.02 0.02) = 0.289% HN LEU 7 - QG LYS+ 99 16.667% * 0.1732% (0.29 0.02 0.02) = 0.173% HN LEU 7 - QG LYS+ 92 16.667% * 0.1535% (0.26 0.02 0.02) = 0.154% Peak 1474 (6.92, 2.26, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.54, support = 5.57, residual support = 143.6: O QD TYR 22 - HB3 TYR 22 25.000% * 90.0451% (0.55 10.0 6.03 159.32) = 90.045% kept QD TYR 77 - HB3 TYR 22 25.000% * 6.2832% (0.47 1.0 1.64 1.98) = 6.283% kept HD22 ASN 88 - HB3 TYR 22 25.000% * 3.6541% (0.53 1.0 0.84 0.93) = 3.654% kept HN GLY 59 - HB3 TYR 22 25.000% * 0.0176% (0.11 1.0 0.02 0.02) = 0.018% Peak 1475 (8.53, 2.26, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.576, support = 7.12, residual support = 159.3: O HN TYR 22 - HB3 TYR 22 50.000% * 99.9857% (0.58 10.0 7.13 159.32) = 99.986% kept HN ASN 12 - HB3 TYR 22 50.000% * 0.0143% (0.08 1.0 0.02 0.57) = 0.014% Peak 1476 (6.92, 3.17, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.516, support = 5.74, residual support = 141.2: O QD TYR 22 - HB2 TYR 22 25.000% * 88.5028% (0.52 10.0 6.27 159.32) = 88.503% kept QD TYR 77 - HB2 TYR 22 25.000% * 7.6114% (0.44 1.0 2.02 1.98) = 7.611% kept HD22 ASN 88 - HB2 TYR 22 25.000% * 3.8685% (0.51 1.0 0.90 0.93) = 3.869% kept HN GLY 59 - HB2 TYR 22 25.000% * 0.0173% (0.10 1.0 0.02 0.02) = 0.017% Peak 1477 (8.53, 3.17, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.551, support = 7.56, residual support = 159.3: O HN TYR 22 - HB2 TYR 22 50.000% * 99.9857% (0.55 10.0 7.56 159.32) = 99.986% kept HN ASN 12 - HB2 TYR 22 50.000% * 0.0143% (0.08 1.0 0.02 0.57) = 0.014% Peak 1478 (6.92, 5.25, 54.49 ppm): 4 chemical-shift based assignments, quality = 0.871, support = 5.82, residual support = 127.1: QD TYR 22 - HA TYR 22 25.000% * 79.5645% (0.89 6.99 159.32) = 79.565% kept QD TYR 77 - HA TYR 22 25.000% * 15.0560% (0.76 1.55 1.98) = 15.056% kept HD22 ASN 88 - HA TYR 22 25.000% * 5.3350% (0.86 0.48 0.93) = 5.335% kept HN GLY 59 - HA TYR 22 25.000% * 0.0445% (0.17 0.02 0.02) = 0.044% Peak 1479 (8.55, 5.25, 54.49 ppm): 2 chemical-shift based assignments, quality = 0.643, support = 8.76, residual support = 159.2: O HN TYR 22 - HA TYR 22 50.000% * 99.9126% (0.64 10.0 8.76 159.32) = 99.913% kept HN GLU- 94 - HA TYR 22 50.000% * 0.0874% (0.56 1.0 0.02 0.02) = 0.087% Peak 1480 (0.86, 3.17, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.493, support = 2.31, residual support = 9.09: QD1 LEU 50 - HB2 TYR 22 8.333% * 32.5828% (0.49 3.02 11.33) = 32.583% kept QD2 LEU 37 - HB2 TYR 22 8.333% * 23.0817% (0.58 1.79 1.89) = 23.082% kept QD1 LEU 68 - HB2 TYR 22 8.333% * 21.9400% (0.58 1.70 2.35) = 21.940% kept QD1 LEU 7 - HB2 TYR 22 8.333% * 20.5454% (0.35 2.62 21.67) = 20.545% kept QG1 VAL 114 - HB2 TYR 22 8.333% * 0.7130% (0.12 0.28 0.02) = 0.713% QD1 ILE 9 - HB2 TYR 22 8.333% * 0.2241% (0.51 0.02 2.43) = 0.224% QG1 VAL 84 - HB2 TYR 22 8.333% * 0.2068% (0.47 0.02 0.02) = 0.207% QG2 ILE 9 - HB2 TYR 22 8.333% * 0.1974% (0.44 0.02 2.43) = 0.197% QG2 VAL 39 - HB2 TYR 22 8.333% * 0.1876% (0.42 0.02 0.02) = 0.188% QG2 VAL 84 - HB2 TYR 22 8.333% * 0.1257% (0.28 0.02 0.02) = 0.126% QG2 ILE 79 - HB2 TYR 22 8.333% * 0.1158% (0.26 0.02 0.02) = 0.116% HG LEU 71 - HB2 TYR 22 8.333% * 0.0797% (0.18 0.02 0.02) = 0.080% Peak 1481 (0.86, 2.26, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.553, support = 2.92, residual support = 10.3: QD1 LEU 50 - HB3 TYR 22 8.333% * 42.5566% (0.60 4.18 11.33) = 42.557% kept QD1 LEU 7 - HB3 TYR 22 8.333% * 22.3124% (0.53 2.50 21.67) = 22.312% kept QD2 LEU 37 - HB3 TYR 22 8.333% * 17.1022% (0.56 1.80 1.89) = 17.102% kept QD1 LEU 68 - HB3 TYR 22 8.333% * 15.3360% (0.53 1.72 2.35) = 15.336% kept QG2 ILE 79 - HB3 TYR 22 8.333% * 1.1818% (0.14 0.52 0.02) = 1.182% kept QG1 VAL 114 - HB3 TYR 22 8.333% * 0.9989% (0.25 0.24 0.02) = 0.999% QD1 ILE 9 - HB3 TYR 22 8.333% * 0.1246% (0.37 0.02 2.43) = 0.125% QG1 VAL 84 - HB3 TYR 22 8.333% * 0.1081% (0.32 0.02 0.02) = 0.108% QG2 ILE 9 - HB3 TYR 22 8.333% * 0.1000% (0.30 0.02 2.43) = 0.100% QG2 VAL 39 - HB3 TYR 22 8.333% * 0.0921% (0.27 0.02 0.02) = 0.092% QG2 VAL 84 - HB3 TYR 22 8.333% * 0.0512% (0.15 0.02 0.02) = 0.051% QG2 VAL 38 - HB3 TYR 22 8.333% * 0.0360% (0.11 0.02 0.02) = 0.036% Peak 1482 (0.64, 2.26, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.369, support = 2.47, residual support = 4.54: QB ALA 24 - HB3 TYR 22 33.333% * 52.5391% (0.47 2.68 3.40) = 52.539% kept QD1 ILE 48 - HB3 TYR 22 33.333% * 29.0219% (0.30 2.32 6.34) = 29.022% kept QD1 LEU 31 - HB3 TYR 22 33.333% * 18.4390% (0.21 2.10 4.93) = 18.439% kept Peak 1483 (3.92, 2.26, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.572, support = 4.84, residual support = 81.0: HD3 PRO 23 - HB3 TYR 22 14.286% * 81.7606% (0.60 5.75 99.07) = 81.761% kept QA GLY 86 - HB3 TYR 22 14.286% * 12.8053% (0.58 0.93 0.02) = 12.805% kept QA GLY 87 - HB3 TYR 22 14.286% * 2.6111% (0.21 0.53 0.02) = 2.611% kept HA GLU- 36 - HB3 TYR 22 14.286% * 2.3278% (0.23 0.43 0.02) = 2.328% kept HA2 GLY 76 - HB3 TYR 22 14.286% * 0.2800% (0.59 0.02 0.15) = 0.280% HB3 SER 27 - HB3 TYR 22 14.286% * 0.1760% (0.37 0.02 0.02) = 0.176% HA VAL 38 - HB3 TYR 22 14.286% * 0.0393% (0.08 0.02 0.02) = 0.039% Peak 1484 (4.03, 2.26, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.456, support = 6.06, residual support = 96.2: HD2 PRO 23 - HB3 TYR 22 20.000% * 97.1112% (0.47 6.23 99.07) = 97.111% kept HA1 GLY 40 - HB3 TYR 22 20.000% * 2.4662% (0.17 0.44 0.02) = 2.466% kept HA VAL 114 - HB3 TYR 22 20.000% * 0.2961% (0.44 0.02 0.02) = 0.296% HA1 GLY 53 - HB3 TYR 22 20.000% * 0.0714% (0.11 0.02 0.02) = 0.071% HA VAL 97 - HB3 TYR 22 20.000% * 0.0552% (0.08 0.02 0.02) = 0.055% Peak 1485 (4.04, 3.17, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.574, support = 5.96, residual support = 97.3: T HD2 PRO 23 - HB2 TYR 22 20.000% * 98.2290% (0.58 10.00 6.06 99.07) = 98.229% kept HA1 GLY 40 - HB2 TYR 22 20.000% * 1.6882% (0.44 1.00 0.45 0.02) = 1.688% kept HB THR 106 - HB2 TYR 22 20.000% * 0.0407% (0.24 1.00 0.02 0.02) = 0.041% HA VAL 114 - HB2 TYR 22 20.000% * 0.0247% (0.15 1.00 0.02 0.02) = 0.025% HB2 SER 45 - HB2 TYR 22 20.000% * 0.0174% (0.10 1.00 0.02 0.02) = 0.017% Peak 1486 (3.93, 3.17, 41.54 ppm): 7 chemical-shift based assignments, quality = 0.484, support = 5.26, residual support = 92.5: T HD3 PRO 23 - HB2 TYR 22 14.286% * 93.3944% (0.49 10.00 5.59 99.07) = 93.394% kept QA GLY 86 - HB2 TYR 22 14.286% * 3.0324% (0.58 1.00 0.54 0.02) = 3.032% kept QA GLY 87 - HB2 TYR 22 14.286% * 1.7114% (0.33 1.00 0.54 0.02) = 1.711% kept HA GLU- 36 - HB2 TYR 22 14.286% * 1.7106% (0.35 1.00 0.50 0.02) = 1.711% kept HA2 GLY 76 - HB2 TYR 22 14.286% * 0.0895% (0.47 1.00 0.02 0.15) = 0.090% HB3 SER 27 - HB2 TYR 22 14.286% * 0.0420% (0.22 1.00 0.02 0.02) = 0.042% HA LEU 28 - HB2 TYR 22 14.286% * 0.0196% (0.10 1.00 0.02 0.13) = 0.020% Peak 1487 (4.04, 5.25, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.982, support = 7.37, residual support = 97.4: O T HD2 PRO 23 - HA TYR 22 20.000% * 98.3044% (0.99 10.0 10.00 7.49 99.07) = 98.304% kept HA1 GLY 40 - HA TYR 22 20.000% * 1.6127% (0.76 1.0 1.00 0.43 0.02) = 1.613% kept HB THR 106 - HA TYR 22 20.000% * 0.0408% (0.41 1.0 1.00 0.02 0.02) = 0.041% HA VAL 114 - HA TYR 22 20.000% * 0.0247% (0.25 1.0 1.00 0.02 0.02) = 0.025% HB2 SER 45 - HA TYR 22 20.000% * 0.0174% (0.17 1.0 1.00 0.02 0.02) = 0.017% Peak 1488 (3.93, 5.25, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.819, support = 6.5, residual support = 92.6: O T HD3 PRO 23 - HA TYR 22 14.286% * 93.4170% (0.83 10.0 10.00 6.92 99.07) = 93.417% kept QA GLY 86 - HA TYR 22 14.286% * 2.8953% (0.99 1.0 1.00 0.52 0.02) = 2.895% kept QA GLY 87 - HA TYR 22 14.286% * 2.3881% (0.56 1.0 1.00 0.75 0.02) = 2.388% kept HA GLU- 36 - HA TYR 22 14.286% * 0.7827% (0.60 1.0 1.00 0.23 0.02) = 0.783% HA2 GLY 76 - HA TYR 22 14.286% * 0.4552% (0.80 1.0 1.00 0.10 0.15) = 0.455% HB3 SER 27 - HA TYR 22 14.286% * 0.0420% (0.37 1.0 1.00 0.02 0.02) = 0.042% HA LEU 28 - HA TYR 22 14.286% * 0.0196% (0.17 1.0 1.00 0.02 0.13) = 0.020% Peak 1489 (2.24, 5.25, 54.49 ppm): 8 chemical-shift based assignments, quality = 0.335, support = 6.01, residual support = 130.4: O T HB3 TYR 22 - HA TYR 22 12.500% * 65.1424% (0.37 10.0 10.00 6.56 159.32) = 65.142% kept T HG2 PRO 23 - HA TYR 22 12.500% * 26.7808% (0.15 1.0 10.00 6.32 99.07) = 26.781% kept HB2 GLN 49 - HA TYR 22 12.500% * 3.5422% (0.56 1.0 1.00 0.72 0.55) = 3.542% kept HG2 MET 46 - HA TYR 22 12.500% * 3.5242% (0.86 1.0 1.00 0.47 0.78) = 3.524% kept HG2 GLN 49 - HA TYR 22 12.500% * 0.7866% (0.31 1.0 1.00 0.29 0.55) = 0.787% QG GLU- 94 - HA TYR 22 12.500% * 0.1192% (0.68 1.0 1.00 0.02 0.02) = 0.119% HB VAL 84 - HA TYR 22 12.500% * 0.0778% (0.45 1.0 1.00 0.02 0.02) = 0.078% HG2 GLU- 19 - HA TYR 22 12.500% * 0.0268% (0.15 1.0 1.00 0.02 1.72) = 0.027% Peak 1490 (1.95, 5.25, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.453, support = 6.25, residual support = 95.7: T HG3 PRO 23 - HA TYR 22 14.286% * 96.5714% (0.45 10.00 6.46 99.07) = 96.571% kept HB2 MET 46 - HA TYR 22 14.286% * 2.9119% (0.76 1.00 0.35 0.78) = 2.912% kept HB2 LEU 71 - HA TYR 22 14.286% * 0.1932% (0.89 1.00 0.02 0.02) = 0.193% HB3 GLU- 19 - HA TYR 22 14.286% * 0.1306% (0.60 1.00 0.02 1.72) = 0.131% HB3 GLU- 36 - HA TYR 22 14.286% * 0.0966% (0.45 1.00 0.02 0.02) = 0.097% HB2 LYS+ 33 - HA TYR 22 14.286% * 0.0537% (0.25 1.00 0.02 0.13) = 0.054% HB3 GLN 56 - HA TYR 22 14.286% * 0.0426% (0.20 1.00 0.02 0.02) = 0.043% Peak 1491 (0.86, 5.25, 54.49 ppm): 12 chemical-shift based assignments, quality = 0.903, support = 2.31, residual support = 10.4: QD1 LEU 50 - HA TYR 22 8.333% * 34.0974% (0.99 2.88 11.33) = 34.097% kept QD1 LEU 7 - HA TYR 22 8.333% * 26.3842% (0.86 2.54 21.67) = 26.384% kept QD2 LEU 37 - HA TYR 22 8.333% * 19.6845% (0.92 1.78 1.89) = 19.684% kept QD1 LEU 68 - HA TYR 22 8.333% * 17.6348% (0.86 1.70 2.35) = 17.635% kept QG1 VAL 114 - HA TYR 22 8.333% * 1.3717% (0.41 0.28 0.02) = 1.372% kept QG2 VAL 38 - HA TYR 22 8.333% * 0.2202% (0.17 0.11 0.02) = 0.220% QD1 ILE 9 - HA TYR 22 8.333% * 0.1450% (0.60 0.02 2.43) = 0.145% QG1 VAL 84 - HA TYR 22 8.333% * 0.1258% (0.52 0.02 0.02) = 0.126% QG2 ILE 9 - HA TYR 22 8.333% * 0.1164% (0.48 0.02 2.43) = 0.116% QG2 VAL 39 - HA TYR 22 8.333% * 0.1072% (0.45 0.02 0.02) = 0.107% QG2 VAL 84 - HA TYR 22 8.333% * 0.0596% (0.25 0.02 0.02) = 0.060% QG2 ILE 79 - HA TYR 22 8.333% * 0.0532% (0.22 0.02 0.02) = 0.053% Peak 1492 (0.64, 5.25, 54.49 ppm): 3 chemical-shift based assignments, quality = 0.609, support = 3.33, residual support = 4.85: QB ALA 24 - HA TYR 22 33.333% * 41.0734% (0.52 4.33 3.40) = 41.073% kept QD1 ILE 48 - HA TYR 22 33.333% * 39.1400% (0.72 2.99 6.34) = 39.140% kept QD1 LEU 31 - HA TYR 22 33.333% * 19.7866% (0.56 1.94 4.93) = 19.787% kept Peak 1493 (1.81, 3.17, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.404, support = 2.46, residual support = 8.16: HG LEU 35 - HB2 TYR 22 12.500% * 33.9476% (0.47 3.43 11.88) = 33.948% kept HB2 LEU 35 - HB2 TYR 22 12.500% * 23.1788% (0.47 2.34 11.88) = 23.179% kept HB3 MET 46 - HB2 TYR 22 12.500% * 17.1161% (0.55 1.47 0.78) = 17.116% kept HB2 LEU 50 - HB2 TYR 22 12.500% * 9.0503% (0.16 2.64 11.33) = 9.050% kept HB3 LYS+ 58 - HB2 TYR 22 12.500% * 5.8967% (0.18 1.54 0.79) = 5.897% kept HG2 LYS+ 32 - HB2 TYR 22 12.500% * 5.8695% (0.22 1.27 0.45) = 5.870% kept QG2 THR 10 - HB2 TYR 22 12.500% * 4.8793% (0.11 2.03 2.81) = 4.879% kept QB GLU- 3 - HB2 TYR 22 12.500% * 0.0616% (0.15 0.02 0.02) = 0.062% Peak 1494 (1.83, 2.26, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.515, support = 2.14, residual support = 8.49: HB2 LEU 35 - HB3 TYR 22 10.000% * 30.8540% (0.60 3.00 11.88) = 30.854% kept HG LEU 35 - HB3 TYR 22 10.000% * 20.6115% (0.60 2.00 11.88) = 20.611% kept HB2 LEU 50 - HB3 TYR 22 10.000% * 18.6519% (0.47 2.33 11.33) = 18.652% kept HB3 MET 46 - HB3 TYR 22 10.000% * 11.1130% (0.53 1.22 0.78) = 11.113% kept HG2 LYS+ 32 - HB3 TYR 22 10.000% * 9.9302% (0.53 1.09 0.45) = 9.930% kept HB3 LYS+ 58 - HB3 TYR 22 10.000% * 3.9112% (0.16 1.46 0.79) = 3.911% kept QG2 THR 10 - HB3 TYR 22 10.000% * 3.5214% (0.11 1.93 2.81) = 3.521% kept QB LYS+ 32 - HB3 TYR 22 10.000% * 0.8488% (0.14 0.36 0.45) = 0.849% HB VAL 82 - HB3 TYR 22 10.000% * 0.3958% (0.14 0.17 0.02) = 0.396% HG3 PRO 17 - HB3 TYR 22 10.000% * 0.1622% (0.12 0.08 0.02) = 0.162% Peak 1495 (4.53, 2.21, 27.95 ppm): 11 chemical-shift based assignments, quality = 0.952, support = 4.85, residual support = 67.9: O HA PRO 23 - HG2 PRO 23 9.091% * 95.7868% (0.96 10.0 5.03 70.91) = 95.787% kept HA LYS+ 20 - HG2 PRO 23 9.091% * 3.7643% (0.89 1.0 0.85 0.16) = 3.764% kept HA SER 45 - HG2 PRO 23 9.091% * 0.0861% (0.86 1.0 0.02 0.02) = 0.086% HA PHE 91 - HG2 PRO 23 9.091% * 0.0833% (0.83 1.0 0.02 0.02) = 0.083% HA THR 41 - HG2 PRO 23 9.091% * 0.0621% (0.62 1.0 0.02 0.02) = 0.062% HB THR 11 - HG2 PRO 23 9.091% * 0.0582% (0.58 1.0 0.02 0.02) = 0.058% HA ASP- 93 - HG2 PRO 23 9.091% * 0.0430% (0.43 1.0 0.02 0.02) = 0.043% HA TYR 100 - HG2 PRO 23 9.091% * 0.0430% (0.43 1.0 0.02 0.02) = 0.043% HA MET 96 - HG2 PRO 23 9.091% * 0.0327% (0.33 1.0 0.02 0.02) = 0.033% HB THR 10 - HG2 PRO 23 9.091% * 0.0214% (0.21 1.0 0.02 0.02) = 0.021% HA THR 14 - HG2 PRO 23 9.091% * 0.0190% (0.19 1.0 0.02 0.02) = 0.019% Peak 1496 (4.52, 1.99, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.331, support = 5.64, residual support = 69.6: O HA PRO 23 - HG3 PRO 23 8.333% * 98.1878% (0.33 10.0 5.74 70.91) = 98.188% kept HA ASP- 93 - HG3 PRO 23 8.333% * 1.2988% (0.26 1.0 0.34 0.02) = 1.299% kept HB THR 11 - HG3 PRO 23 8.333% * 0.0923% (0.31 1.0 0.02 0.02) = 0.092% HA LYS+ 20 - HG3 PRO 23 8.333% * 0.0731% (0.25 1.0 0.02 0.16) = 0.073% HA SER 45 - HG3 PRO 23 8.333% * 0.0688% (0.23 1.0 0.02 0.02) = 0.069% HA PHE 91 - HG3 PRO 23 8.333% * 0.0645% (0.22 1.0 0.02 0.02) = 0.065% HA MET 96 - HG3 PRO 23 8.333% * 0.0645% (0.22 1.0 0.02 0.02) = 0.065% HA THR 14 - HG3 PRO 23 8.333% * 0.0437% (0.15 1.0 0.02 0.02) = 0.044% HA THR 41 - HG3 PRO 23 8.333% * 0.0399% (0.14 1.0 0.02 0.02) = 0.040% HA ASP- 90 - HG3 PRO 23 8.333% * 0.0265% (0.09 1.0 0.02 0.12) = 0.027% HA TYR 100 - HG3 PRO 23 8.333% * 0.0237% (0.08 1.0 0.02 0.02) = 0.024% HA THR 62 - HG3 PRO 23 8.333% * 0.0164% (0.06 1.0 0.02 0.02) = 0.016% Peak 1497 (3.59, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.289, support = 3.14, residual support = 14.2: HA ALA 24 - HG3 PRO 23 25.000% * 71.8246% (0.33 1.00 3.81 18.97) = 71.825% kept HA2 GLY 25 - HG3 PRO 23 25.000% * 17.9689% (0.16 1.00 1.96 2.99) = 17.969% kept HA LYS+ 32 - HG3 PRO 23 25.000% * 6.6648% (0.15 1.00 0.79 0.16) = 6.665% kept T HD3 PRO 17 - HG3 PRO 23 25.000% * 3.5417% (0.31 10.00 0.02 0.02) = 3.542% kept Peak 1498 (0.63, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.311, support = 4.84, residual support = 16.5: QB ALA 24 - HG3 PRO 23 25.000% * 86.2039% (0.35 5.37 18.97) = 86.204% kept QD1 ILE 48 - HG3 PRO 23 25.000% * 7.6470% (0.09 1.84 0.59) = 7.647% kept QD1 LEU 31 - HG3 PRO 23 25.000% * 3.7695% (0.06 1.47 0.37) = 3.769% kept QD1 LEU 35 - HG3 PRO 23 25.000% * 2.3797% (0.07 0.72 3.86) = 2.380% kept Peak 1499 (1.12, 2.21, 27.95 ppm): 9 chemical-shift based assignments, quality = 0.852, support = 0.722, residual support = 0.134: T HB3 LEU 68 - HG2 PRO 23 11.111% * 76.8088% (0.86 10.00 0.78 0.15) = 76.809% kept HB3 LYS+ 20 - HG2 PRO 23 11.111% * 8.3271% (0.96 1.00 0.76 0.16) = 8.327% kept QG2 THR 2 - HG2 PRO 23 11.111% * 4.8515% (0.94 1.00 0.45 0.02) = 4.852% kept HG3 LYS+ 20 - HG2 PRO 23 11.111% * 3.0532% (0.51 1.00 0.53 0.16) = 3.053% kept HG3 ARG+ 78 - HG2 PRO 23 11.111% * 2.9870% (0.86 1.00 0.30 0.02) = 2.987% kept QG2 THR 10 - HG2 PRO 23 11.111% * 1.8233% (0.32 1.00 0.50 0.02) = 1.823% kept QG2 THR 14 - HG2 PRO 23 11.111% * 1.7987% (0.93 1.00 0.17 0.02) = 1.799% kept HG3 LYS+ 32 - HG2 PRO 23 11.111% * 0.2603% (0.21 1.00 0.11 0.16) = 0.260% QG2 THR 11 - HG2 PRO 23 11.111% * 0.0902% (0.40 1.00 0.02 0.02) = 0.090% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1500 (0.65, 2.21, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.586, support = 2.53, residual support = 9.31: QB ALA 24 - HG2 PRO 23 33.333% * 47.6837% (0.30 4.30 18.97) = 47.684% kept QD1 ILE 48 - HG2 PRO 23 33.333% * 35.0549% (0.89 1.06 0.59) = 35.055% kept QD1 LEU 31 - HG2 PRO 23 33.333% * 17.2614% (0.77 0.60 0.37) = 17.261% kept Peak 1501 (1.81, 4.04, 51.25 ppm): 8 chemical-shift based assignments, quality = 0.345, support = 2.19, residual support = 2.53: HG LEU 35 - HD2 PRO 23 12.500% * 36.1784% (0.39 3.18 3.86) = 36.178% kept HB2 LEU 35 - HD2 PRO 23 12.500% * 25.3746% (0.39 2.23 3.86) = 25.375% kept HB3 MET 46 - HD2 PRO 23 12.500% * 15.6634% (0.46 1.17 0.78) = 15.663% kept HG2 LYS+ 32 - HD2 PRO 23 12.500% * 6.8559% (0.18 1.29 0.16) = 6.856% kept HB2 LEU 50 - HD2 PRO 23 12.500% * 6.4529% (0.14 1.64 0.33) = 6.453% kept HB3 LYS+ 58 - HD2 PRO 23 12.500% * 4.7888% (0.15 1.09 0.02) = 4.789% kept QG2 THR 10 - HD2 PRO 23 12.500% * 3.4817% (0.09 1.26 0.02) = 3.482% kept QB GLU- 3 - HD2 PRO 23 12.500% * 1.2043% (0.12 0.34 0.02) = 1.204% kept Peak 1502 (3.16, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.295, support = 6.06, residual support = 99.0: T HB2 TYR 22 - HD2 PRO 23 50.000% * 99.9491% (0.30 10.00 6.06 99.07) = 99.949% kept HB2 PHE 16 - HD2 PRO 23 50.000% * 0.0509% (0.15 1.00 0.02 0.02) = 0.051% Peak 1503 (3.18, 3.92, 51.25 ppm): 1 chemical-shift based assignment, quality = 0.482, support = 5.59, residual support = 99.1: T HB2 TYR 22 - HD3 PRO 23 100.000% *100.0000% (0.48 10.00 5.59 99.07) = 100.000% kept Peak 1504 (2.33, 3.92, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.318, support = 2.27, residual support = 7.49: HG2 GLU- 60 - HD3 PRO 23 50.000% * 85.4857% (0.35 2.43 8.61) = 85.486% kept HG2 GLN 56 - HD3 PRO 23 50.000% * 14.5143% (0.11 1.35 0.88) = 14.514% kept Peak 1505 (2.22, 3.92, 51.25 ppm): 7 chemical-shift based assignments, quality = 0.447, support = 4.86, residual support = 62.3: O T HG2 PRO 23 - HD3 PRO 23 14.286% * 87.8369% (0.47 10.0 10.00 5.47 70.91) = 87.837% kept T HG3 GLU- 36 - HD3 PRO 23 14.286% * 11.5969% (0.30 1.0 10.00 0.42 0.11) = 11.597% kept HG2 GLN 49 - HD3 PRO 23 14.286% * 0.4241% (0.48 1.0 1.00 0.09 0.54) = 0.424% QG GLU- 94 - HD3 PRO 23 14.286% * 0.0661% (0.35 1.0 1.00 0.02 0.02) = 0.066% HG2 MET 46 - HD3 PRO 23 14.286% * 0.0479% (0.26 1.0 1.00 0.02 0.78) = 0.048% HG3 GLU- 3 - HD3 PRO 23 14.286% * 0.0140% (0.08 1.0 1.00 0.02 0.02) = 0.014% HG2 GLU- 3 - HD3 PRO 23 14.286% * 0.0140% (0.08 1.0 1.00 0.02 0.02) = 0.014% Peak 1506 (1.97, 3.92, 51.25 ppm): 8 chemical-shift based assignments, quality = 0.363, support = 4.65, residual support = 51.9: O T HG3 PRO 23 - HD3 PRO 23 12.500% * 70.1529% (0.44 10.0 10.00 5.87 70.91) = 70.153% kept T HB3 MET 26 - HD3 PRO 23 12.500% * 24.1434% (0.15 1.0 10.00 2.16 9.03) = 24.143% kept T HB2 LYS+ 33 - HD3 PRO 23 12.500% * 3.2646% (0.49 1.0 10.00 0.08 0.02) = 3.265% kept HB2 MET 46 - HD3 PRO 23 12.500% * 1.6498% (0.30 1.0 1.00 0.70 0.78) = 1.650% kept T HB3 GLU- 36 - HD3 PRO 23 12.500% * 0.7015% (0.44 1.0 10.00 0.02 0.11) = 0.702% HG2 PRO 17 - HD3 PRO 23 12.500% * 0.0598% (0.37 1.0 1.00 0.02 0.02) = 0.060% HB2 GLU- 19 - HD3 PRO 23 12.500% * 0.0174% (0.11 1.0 1.00 0.02 0.02) = 0.017% QG MET 102 - HD3 PRO 23 12.500% * 0.0106% (0.07 1.0 1.00 0.02 0.02) = 0.011% Peak 1507 (1.83, 3.92, 51.25 ppm): 10 chemical-shift based assignments, quality = 0.401, support = 2.05, residual support = 2.31: HG LEU 35 - HD3 PRO 23 10.000% * 32.4895% (0.41 3.14 3.86) = 32.489% kept HB2 LEU 35 - HD3 PRO 23 10.000% * 23.4394% (0.41 2.27 3.86) = 23.439% kept HG2 LYS+ 32 - HD3 PRO 23 10.000% * 15.5258% (0.48 1.27 0.16) = 15.526% kept HB2 LEU 50 - HD3 PRO 23 10.000% * 13.1328% (0.46 1.12 0.33) = 13.133% kept HB3 MET 46 - HD3 PRO 23 10.000% * 9.9138% (0.31 1.24 0.78) = 9.914% kept HB3 LYS+ 58 - HD3 PRO 23 10.000% * 1.9132% (0.11 0.67 0.02) = 1.913% kept QB LYS+ 32 - HD3 PRO 23 10.000% * 1.8406% (0.20 0.36 0.16) = 1.841% kept QG2 THR 10 - HD3 PRO 23 10.000% * 1.5502% (0.08 0.76 0.02) = 1.550% kept HB VAL 82 - HD3 PRO 23 10.000% * 0.1017% (0.20 0.02 0.02) = 0.102% HG3 PRO 17 - HD3 PRO 23 10.000% * 0.0929% (0.18 0.02 0.02) = 0.093% Peak 1508 (1.83, 1.99, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.26, support = 1.16, residual support = 1.56: T HB3 MET 46 - HG3 PRO 23 10.000% * 55.2377% (0.23 10.00 0.94 0.78) = 55.238% kept HG LEU 35 - HG3 PRO 23 10.000% * 16.4052% (0.30 1.00 2.16 3.86) = 16.405% kept HB2 LEU 35 - HG3 PRO 23 10.000% * 11.8416% (0.30 1.00 1.56 3.86) = 11.842% kept HB2 LEU 50 - HG3 PRO 23 10.000% * 7.8136% (0.34 1.00 0.91 0.33) = 7.814% kept HG2 LYS+ 32 - HG3 PRO 23 10.000% * 4.6555% (0.36 1.00 0.52 0.16) = 4.655% kept HB3 LYS+ 58 - HG3 PRO 23 10.000% * 1.4612% (0.08 1.00 0.69 0.02) = 1.461% kept QB LYS+ 32 - HG3 PRO 23 10.000% * 1.0775% (0.15 1.00 0.29 0.16) = 1.078% kept QG2 THR 10 - HG3 PRO 23 10.000% * 0.7494% (0.06 1.00 0.50 0.02) = 0.749% T HG3 PRO 17 - HG3 PRO 23 10.000% * 0.6834% (0.14 10.00 0.02 0.02) = 0.683% HB VAL 82 - HG3 PRO 23 10.000% * 0.0749% (0.15 1.00 0.02 0.02) = 0.075% Peak 1509 (5.25, 1.99, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.357, support = 6.33, residual support = 97.0: T HA TYR 22 - HG3 PRO 23 33.333% * 97.9123% (0.36 10.00 6.46 99.07) = 97.912% kept HA ALA 81 - HG3 PRO 23 33.333% * 1.3196% (0.30 1.00 0.32 0.02) = 1.320% kept HA LEU 50 - HG3 PRO 23 33.333% * 0.7681% (0.11 1.00 0.51 0.33) = 0.768% Peak 1510 (5.25, 2.21, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.95, support = 6.18, residual support = 96.7: T HA TYR 22 - HG2 PRO 23 33.333% * 97.5958% (0.96 10.00 6.32 99.07) = 97.596% kept HA ALA 81 - HG2 PRO 23 33.333% * 1.7266% (0.80 1.00 0.42 0.02) = 1.727% kept HA LEU 50 - HG2 PRO 23 33.333% * 0.6775% (0.30 1.00 0.45 0.33) = 0.678% Peak 1511 (5.25, 4.04, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.42, support = 7.4, residual support = 97.8: O T HA TYR 22 - HD2 PRO 23 50.000% * 98.7647% (0.42 10.0 10.00 7.49 99.07) = 98.765% kept HA ALA 81 - HD2 PRO 23 50.000% * 1.2353% (0.28 1.0 1.00 0.38 0.02) = 1.235% kept Peak 1513 (5.26, 3.92, 51.25 ppm): 2 chemical-shift based assignments, quality = 0.313, support = 6.85, residual support = 98.1: O T HA TYR 22 - HD3 PRO 23 50.000% * 98.9824% (0.31 10.0 10.00 6.92 99.07) = 98.982% kept HA ALA 81 - HD3 PRO 23 50.000% * 1.0176% (0.17 1.0 1.00 0.39 0.02) = 1.018% kept Peak 1514 (2.19, 3.59, 54.81 ppm): 14 chemical-shift based assignments, quality = 0.486, support = 3.59, residual support = 18.7: T HB2 LEU 68 - HA ALA 24 7.143% * 66.4569% (0.50 10.00 4.18 20.11) = 66.457% kept HG LEU 68 - HA ALA 24 7.143% * 11.9556% (0.55 1.00 3.26 20.11) = 11.956% kept HB2 MET 26 - HA ALA 24 7.143% * 7.1669% (0.55 1.00 1.95 22.37) = 7.167% kept HG2 PRO 23 - HA ALA 24 7.143% * 5.9284% (0.22 1.00 3.97 18.97) = 5.928% kept HG2 GLU- 3 - HA ALA 24 7.143% * 3.3577% (0.57 1.00 0.87 6.33) = 3.358% kept QG GLU- 89 - HA ALA 24 7.143% * 2.1152% (0.55 1.00 0.58 0.10) = 2.115% kept HG3 GLU- 36 - HA ALA 24 7.143% * 1.5386% (0.48 1.00 0.48 0.02) = 1.539% kept HB2 GLU- 36 - HA ALA 24 7.143% * 0.9286% (0.17 1.00 0.84 0.02) = 0.929% HG2 GLN 49 - HA ALA 24 7.143% * 0.2889% (0.12 1.00 0.37 0.65) = 0.289% HG3 GLU- 3 - HA ALA 24 7.143% * 0.0768% (0.57 1.00 0.02 6.33) = 0.077% HG3 GLU- 19 - HA ALA 24 7.143% * 0.0665% (0.50 1.00 0.02 0.24) = 0.066% QG GLU- 101 - HA ALA 24 7.143% * 0.0578% (0.43 1.00 0.02 0.02) = 0.058% QG GLU- 98 - HA ALA 24 7.143% * 0.0515% (0.38 1.00 0.02 0.02) = 0.051% HB ILE 48 - HA ALA 24 7.143% * 0.0108% (0.08 1.00 0.02 0.02) = 0.011% Peak 1515 (1.89, 3.59, 54.81 ppm): 10 chemical-shift based assignments, quality = 0.336, support = 1.51, residual support = 8.11: HB2 LYS+ 69 - HA ALA 24 10.000% * 70.4967% (0.27 2.04 11.47) = 70.497% kept QB GLU- 89 - HA ALA 24 10.000% * 22.5397% (0.56 0.31 0.10) = 22.540% kept QB GLU- 101 - HA ALA 24 10.000% * 1.5346% (0.59 0.02 0.02) = 1.535% kept HB VAL 39 - HA ALA 24 10.000% * 1.3793% (0.53 0.02 0.02) = 1.379% kept QB GLU- 98 - HA ALA 24 10.000% * 1.1754% (0.45 0.02 0.02) = 1.175% kept HB3 LYS+ 33 - HA ALA 24 10.000% * 0.9328% (0.36 0.02 0.02) = 0.933% QB GLU- 60 - HA ALA 24 10.000% * 0.6323% (0.24 0.02 1.64) = 0.632% HB2 LYS+ 66 - HA ALA 24 10.000% * 0.5772% (0.22 0.02 0.02) = 0.577% QB GLU- 94 - HA ALA 24 10.000% * 0.4276% (0.17 0.02 0.02) = 0.428% HB2 LYS+ 58 - HA ALA 24 10.000% * 0.3044% (0.12 0.02 0.02) = 0.304% Peak 1516 (1.12, 3.59, 54.81 ppm): 9 chemical-shift based assignments, quality = 0.51, support = 4.77, residual support = 16.7: T HB3 LEU 68 - HA ALA 24 11.111% * 82.4312% (0.53 10.00 5.66 20.11) = 82.431% kept T HG3 LYS+ 32 - HA ALA 24 11.111% * 4.9471% (0.13 10.00 0.48 0.02) = 4.947% kept HB3 LYS+ 20 - HA ALA 24 11.111% * 4.8071% (0.59 1.00 1.05 1.59) = 4.807% kept QG2 THR 2 - HA ALA 24 11.111% * 3.6241% (0.58 1.00 0.80 0.82) = 3.624% kept HG3 ARG+ 78 - HA ALA 24 11.111% * 1.5594% (0.53 1.00 0.38 0.02) = 1.559% kept QG2 THR 14 - HA ALA 24 11.111% * 1.1419% (0.57 1.00 0.26 0.02) = 1.142% kept HG3 LYS+ 20 - HA ALA 24 11.111% * 0.8299% (0.31 1.00 0.34 1.59) = 0.830% QG2 THR 10 - HA ALA 24 11.111% * 0.6216% (0.20 1.00 0.41 0.02) = 0.622% QG2 THR 11 - HA ALA 24 11.111% * 0.0378% (0.24 1.00 0.02 0.02) = 0.038% Peak 1517 (0.85, 3.59, 54.81 ppm): 11 chemical-shift based assignments, quality = 0.518, support = 3.74, residual support = 13.6: QD1 LEU 68 - HA ALA 24 9.091% * 66.9870% (0.56 5.12 20.11) = 66.987% kept QD2 LEU 37 - HA ALA 24 9.091% * 12.0172% (0.53 0.97 0.11) = 12.017% kept QD1 LEU 50 - HA ALA 24 9.091% * 11.6408% (0.36 1.39 1.24) = 11.641% kept QG2 VAL 39 - HA ALA 24 9.091% * 4.6853% (0.55 0.37 0.02) = 4.685% kept HG LEU 71 - HA ALA 24 9.091% * 1.8809% (0.31 0.26 0.30) = 1.881% kept QD1 LEU 7 - HA ALA 24 9.091% * 1.5962% (0.22 0.31 0.02) = 1.596% kept QD1 ILE 9 - HA ALA 24 9.091% * 0.2739% (0.59 0.02 0.02) = 0.274% QG1 VAL 84 - HA ALA 24 9.091% * 0.2667% (0.57 0.02 0.02) = 0.267% QG2 ILE 9 - HA ALA 24 9.091% * 0.2614% (0.56 0.02 0.02) = 0.261% QG2 VAL 84 - HA ALA 24 9.091% * 0.2007% (0.43 0.02 0.02) = 0.201% QG2 ILE 79 - HA ALA 24 9.091% * 0.1898% (0.41 0.02 0.02) = 0.190% Peak 1518 (1.38, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1519 (1.54, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1520 (1.79, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1521 (1.88, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1522 (2.19, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1523 (2.87, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1524 (4.23, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1525 (4.35, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1526 (4.54, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1527 (4.35, 4.08, 45.10 ppm): 10 chemical-shift based assignments, quality = 0.477, support = 2.66, residual support = 3.97: HB2 SER 67 - HA1 GLY 25 10.000% * 39.8105% (0.51 3.71 5.08) = 39.811% kept HA ALA 65 - HA1 GLY 25 10.000% * 22.8601% (0.61 1.79 1.62) = 22.860% kept HA LYS+ 69 - HA1 GLY 25 10.000% * 16.5186% (0.45 1.77 6.00) = 16.519% kept HA VAL 4 - HA1 GLY 25 10.000% * 15.7311% (0.25 2.98 3.66) = 15.731% kept HA LYS+ 66 - HA1 GLY 25 10.000% * 3.8751% (0.49 0.38 0.24) = 3.875% kept HA LYS+ 58 - HA1 GLY 25 10.000% * 0.8174% (0.09 0.41 0.02) = 0.817% HA ASN 29 - HA1 GLY 25 10.000% * 0.2231% (0.53 0.02 0.02) = 0.223% HA ASP- 75 - HA1 GLY 25 10.000% * 0.0794% (0.19 0.02 0.02) = 0.079% HA SER 95 - HA1 GLY 25 10.000% * 0.0450% (0.11 0.02 0.02) = 0.045% HA ASP- 55 - HA1 GLY 25 10.000% * 0.0397% (0.09 0.02 0.02) = 0.040% Peak 1528 (4.36, 3.56, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.499, support = 2.2, residual support = 3.75: HB2 SER 67 - HA2 GLY 25 12.500% * 45.9261% (0.59 3.18 5.08) = 45.926% kept HA ALA 65 - HA2 GLY 25 12.500% * 19.8506% (0.56 1.44 1.62) = 19.851% kept HA VAL 4 - HA2 GLY 25 12.500% * 16.9987% (0.41 1.70 3.66) = 16.999% kept HA LYS+ 69 - HA2 GLY 25 12.500% * 7.5940% (0.27 1.16 6.00) = 7.594% kept HA LYS+ 66 - HA2 GLY 25 12.500% * 7.3917% (0.31 0.97 0.24) = 7.392% kept HA LYS+ 58 - HA2 GLY 25 12.500% * 1.9975% (0.20 0.40 0.02) = 1.997% kept HA ASN 29 - HA2 GLY 25 12.500% * 0.1766% (0.36 0.02 0.02) = 0.177% HA ARG+ 110 - HA2 GLY 25 12.500% * 0.0648% (0.13 0.02 0.14) = 0.065% Peak 1529 (4.64, 4.08, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.468, support = 1.97, residual support = 3.19: HA SER 67 - HA1 GLY 25 16.667% * 45.6716% (0.35 2.98 5.08) = 45.672% kept HA ASP- 15 - HA1 GLY 25 16.667% * 37.5605% (0.59 1.44 2.31) = 37.560% kept HA PRO 17 - HA1 GLY 25 16.667% * 12.1764% (0.62 0.45 0.02) = 12.176% kept HA THR 42 - HA1 GLY 25 16.667% * 3.8517% (0.28 0.32 0.02) = 3.852% kept HA ARG+ 47 - HA1 GLY 25 16.667% * 0.4334% (0.49 0.02 0.02) = 0.433% HA LEU 61 - HA1 GLY 25 16.667% * 0.3064% (0.35 0.02 0.29) = 0.306% Peak 1530 (4.65, 3.56, 45.10 ppm): 6 chemical-shift based assignments, quality = 0.49, support = 1.84, residual support = 3.29: HA SER 67 - HA2 GLY 25 16.667% * 51.3535% (0.48 2.59 5.08) = 51.353% kept HA ASP- 15 - HA2 GLY 25 16.667% * 29.2182% (0.48 1.47 2.31) = 29.218% kept HA ARG+ 47 - HA2 GLY 25 16.667% * 10.2853% (0.57 0.43 0.02) = 10.285% kept HA PRO 17 - HA2 GLY 25 16.667% * 8.6226% (0.55 0.38 0.02) = 8.623% kept HA LEU 61 - HA2 GLY 25 16.667% * 0.3969% (0.48 0.02 0.29) = 0.397% HA THR 42 - HA2 GLY 25 16.667% * 0.1236% (0.15 0.02 0.02) = 0.124% Peak 1531 (6.93, 4.04, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.474, support = 5.14, residual support = 78.9: QD TYR 22 - HD2 PRO 23 33.333% * 79.5826% (0.49 6.18 99.07) = 79.583% kept QD TYR 77 - HD2 PRO 23 33.333% * 15.1228% (0.47 1.22 0.44) = 15.123% kept HD22 ASN 88 - HD2 PRO 23 33.333% * 5.2945% (0.30 0.68 0.02) = 5.295% kept Peak 1533 (6.94, 3.92, 51.25 ppm): 3 chemical-shift based assignments, quality = 0.447, support = 4.79, residual support = 81.0: QD TYR 22 - HD3 PRO 23 33.333% * 81.6939% (0.45 5.66 99.07) = 81.694% kept QD TYR 77 - HD3 PRO 23 33.333% * 15.4282% (0.48 1.00 0.44) = 15.428% kept HD22 ASN 88 - HD3 PRO 23 33.333% * 2.8779% (0.18 0.49 0.02) = 2.878% kept Peak 1534 (7.41, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.311, support = 4.12, residual support = 7.07: HN MET 26 - HG3 PRO 23 25.000% * 77.2277% (0.34 4.98 9.03) = 77.228% kept HE21 GLN 49 - HG3 PRO 23 25.000% * 11.9065% (0.19 1.38 0.54) = 11.907% kept HZ2 TRP 117 - HG3 PRO 23 25.000% * 10.8152% (0.23 1.02 0.28) = 10.815% kept HN LYS+ 66 - HG3 PRO 23 25.000% * 0.0506% (0.06 0.02 0.02) = 0.051% Peak 1535 (8.00, 1.99, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.336, support = 4.62, residual support = 18.2: HN ALA 24 - HG3 PRO 23 25.000% * 95.5561% (0.35 4.81 18.97) = 95.556% kept HD21 ASN 12 - HG3 PRO 23 25.000% * 3.7166% (0.09 0.72 0.83) = 3.717% kept HN ALA 65 - HG3 PRO 23 25.000% * 0.3975% (0.35 0.02 0.02) = 0.397% HN LYS+ 109 - HG3 PRO 23 25.000% * 0.3298% (0.29 0.02 0.02) = 0.330% Peak 1536 (7.41, 2.21, 27.95 ppm): 4 chemical-shift based assignments, quality = 0.819, support = 2.64, residual support = 6.86: HN MET 26 - HG2 PRO 23 25.000% * 74.6771% (0.91 3.22 9.03) = 74.677% kept HE21 GLN 49 - HG2 PRO 23 25.000% * 14.9189% (0.51 1.16 0.54) = 14.919% kept HZ2 TRP 117 - HG2 PRO 23 25.000% * 10.3284% (0.62 0.65 0.28) = 10.328% kept HN LYS+ 66 - HG2 PRO 23 25.000% * 0.0757% (0.15 0.02 0.02) = 0.076% Peak 1537 (4.78, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1538 (6.44, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1539 (6.71, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1540 (7.42, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1541 (7.99, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1542 (8.12, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1543 (8.45, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1544 (8.86, 0.62, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1545 (6.43, 3.59, 54.81 ppm): 1 chemical-shift based assignment, quality = 0.432, support = 2.45, residual support = 28.6: T QE TYR 5 - HA ALA 24 100.000% *100.0000% (0.43 10.00 2.45 28.63) = 100.000% kept Peak 1546 (6.72, 3.59, 54.81 ppm): 2 chemical-shift based assignments, quality = 0.56, support = 3.1, residual support = 28.5: T QD TYR 5 - HA ALA 24 50.000% * 99.5191% (0.56 10.00 3.11 28.63) = 99.519% kept QD PHE 51 - HA ALA 24 50.000% * 0.4809% (0.58 1.00 0.09 0.02) = 0.481% Peak 1547 (7.42, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.534, support = 4.1, residual support = 16.7: HN MET 26 - HA ALA 24 33.333% * 74.1435% (0.58 5.07 22.37) = 74.143% kept HE21 GLN 49 - HA ALA 24 33.333% * 13.5539% (0.36 1.50 0.65) = 13.554% kept HZ2 TRP 117 - HA ALA 24 33.333% * 12.3026% (0.43 1.14 0.57) = 12.303% kept Peak 1548 (8.00, 3.59, 54.81 ppm): 4 chemical-shift based assignments, quality = 0.587, support = 3.49, residual support = 12.8: O HN ALA 24 - HA ALA 24 25.000% * 96.9440% (0.59 10.0 3.59 13.21) = 96.944% kept HN ALA 65 - HA ALA 24 25.000% * 1.8347% (0.55 1.0 0.41 0.02) = 1.835% kept HN LYS+ 109 - HA ALA 24 25.000% * 1.2019% (0.52 1.0 0.28 0.02) = 1.202% kept HD21 ASN 12 - HA ALA 24 25.000% * 0.0194% (0.12 1.0 0.02 0.02) = 0.019% Peak 1549 (8.12, 3.59, 54.81 ppm): 7 chemical-shift based assignments, quality = 0.582, support = 4.67, residual support = 16.5: O HN GLY 25 - HA ALA 24 14.286% * 98.8193% (0.59 10.0 4.72 16.68) = 98.819% kept HN THR 2 - HA ALA 24 14.286% * 0.9138% (0.29 1.0 0.38 0.82) = 0.914% HN GLU- 8 - HA ALA 24 14.286% * 0.0894% (0.53 1.0 0.02 0.02) = 0.089% HN TYR 100 - HA ALA 24 14.286% * 0.0724% (0.43 1.0 0.02 0.02) = 0.072% HN LYS+ 119 - HA ALA 24 14.286% * 0.0605% (0.36 1.0 0.02 0.02) = 0.060% HN THR 106 - HA ALA 24 14.286% * 0.0249% (0.15 1.0 0.02 0.02) = 0.025% HN ALA 116 - HA ALA 24 14.286% * 0.0197% (0.12 1.0 0.02 0.02) = 0.020% Peak 1550 (8.46, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.5, support = 5.6, residual support = 9.77: HN LYS+ 69 - HA ALA 24 33.333% * 85.1005% (0.50 6.49 11.47) = 85.101% kept HN GLU- 89 - HA ALA 24 33.333% * 9.1999% (0.57 0.61 0.10) = 9.200% kept HN ASP- 15 - HA ALA 24 33.333% * 5.6996% (0.43 0.50 0.02) = 5.700% kept Peak 1551 (8.86, 3.59, 54.81 ppm): 3 chemical-shift based assignments, quality = 0.59, support = 3.7, residual support = 28.5: HN TYR 5 - HA ALA 24 33.333% * 99.4000% (0.59 3.72 28.63) = 99.400% kept HN MET 18 - HA ALA 24 33.333% * 0.4941% (0.55 0.02 0.02) = 0.494% HN THR 62 - HA ALA 24 33.333% * 0.1059% (0.12 0.02 0.02) = 0.106% Peak 1552 (7.42, 4.08, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.594, support = 4.95, residual support = 30.7: O HN MET 26 - HA1 GLY 25 33.333% * 94.7875% (0.60 10.0 5.18 32.33) = 94.788% kept HZ2 TRP 117 - HA1 GLY 25 33.333% * 2.8362% (0.45 1.0 0.81 0.02) = 2.836% kept HE21 GLN 49 - HA1 GLY 25 33.333% * 2.3763% (0.37 1.0 0.81 0.15) = 2.376% kept Peak 1553 (8.13, 4.08, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.58, support = 3.7, residual support = 16.8: O HN GLY 25 - HA1 GLY 25 12.500% * 99.6789% (0.58 10.0 3.71 16.85) = 99.679% kept HN TYR 100 - HA1 GLY 25 12.500% * 0.0997% (0.58 1.0 0.02 0.02) = 0.100% HN GLU- 8 - HA1 GLY 25 12.500% * 0.0682% (0.40 1.0 0.02 0.02) = 0.068% HN ALA 116 - HA1 GLY 25 12.500% * 0.0433% (0.25 1.0 0.02 0.02) = 0.043% HN LYS+ 119 - HA1 GLY 25 12.500% * 0.0359% (0.21 1.0 0.02 0.02) = 0.036% HN SER 113 - HA1 GLY 25 12.500% * 0.0293% (0.17 1.0 0.02 0.02) = 0.029% HN THR 2 - HA1 GLY 25 12.500% * 0.0263% (0.15 1.0 0.02 0.27) = 0.026% HN TYR 107 - HA1 GLY 25 12.500% * 0.0185% (0.11 1.0 0.02 0.02) = 0.018% Peak 1554 (8.45, 4.08, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.596, support = 1.99, residual support = 4.42: HN LYS+ 69 - HA1 GLY 25 33.333% * 58.4015% (0.61 2.29 6.00) = 58.401% kept HN ASP- 15 - HA1 GLY 25 33.333% * 39.6745% (0.58 1.63 2.31) = 39.675% kept HN GLU- 89 - HA1 GLY 25 33.333% * 1.9240% (0.47 0.10 0.02) = 1.924% kept Peak 1555 (7.42, 3.56, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.576, support = 4.46, residual support = 31.1: O HN MET 26 - HA2 GLY 25 33.333% * 96.3203% (0.58 10.0 4.60 32.33) = 96.320% kept HZ2 TRP 117 - HA2 GLY 25 33.333% * 2.0222% (0.43 1.0 0.57 0.02) = 2.022% kept HE21 GLN 49 - HA2 GLY 25 33.333% * 1.6575% (0.36 1.0 0.56 0.15) = 1.657% kept Peak 1556 (8.13, 3.56, 45.10 ppm): 8 chemical-shift based assignments, quality = 0.56, support = 3.15, residual support = 16.8: O HN GLY 25 - HA2 GLY 25 12.500% * 99.6789% (0.56 10.0 3.16 16.85) = 99.679% kept HN TYR 100 - HA2 GLY 25 12.500% * 0.0997% (0.56 1.0 0.02 0.02) = 0.100% HN GLU- 8 - HA2 GLY 25 12.500% * 0.0682% (0.38 1.0 0.02 0.02) = 0.068% HN ALA 116 - HA2 GLY 25 12.500% * 0.0433% (0.24 1.0 0.02 0.02) = 0.043% HN LYS+ 119 - HA2 GLY 25 12.500% * 0.0359% (0.20 1.0 0.02 0.02) = 0.036% HN SER 113 - HA2 GLY 25 12.500% * 0.0293% (0.17 1.0 0.02 0.02) = 0.029% HN THR 2 - HA2 GLY 25 12.500% * 0.0263% (0.15 1.0 0.02 0.27) = 0.026% HN TYR 107 - HA2 GLY 25 12.500% * 0.0185% (0.10 1.0 0.02 0.02) = 0.018% Peak 1557 (8.45, 3.56, 45.10 ppm): 5 chemical-shift based assignments, quality = 0.557, support = 2.58, residual support = 4.54: HN LYS+ 69 - HA2 GLY 25 20.000% * 63.3571% (0.56 3.25 6.00) = 63.357% kept HN ASP- 15 - HA2 GLY 25 20.000% * 31.9091% (0.59 1.56 2.31) = 31.909% kept HN GLU- 89 - HA2 GLY 25 20.000% * 4.5607% (0.29 0.46 0.02) = 4.561% kept HN ALA 13 - HA2 GLY 25 20.000% * 0.0917% (0.13 0.02 0.02) = 0.092% HN SER 95 - HA2 GLY 25 20.000% * 0.0815% (0.12 0.02 0.02) = 0.081% Peak 1558 (3.92, 2.95, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.806, support = 3.74, residual support = 45.9: HB3 SER 27 - HG2 MET 26 12.500% * 57.7331% (0.86 5.34 75.98) = 57.733% kept HD3 PRO 23 - HG2 MET 26 12.500% * 20.5186% (0.95 1.70 9.03) = 20.519% kept HA2 GLY 76 - HG2 MET 26 12.500% * 8.2161% (0.97 0.67 0.02) = 8.216% kept HA VAL 38 - HG2 MET 26 12.500% * 7.3871% (0.30 1.92 1.02) = 7.387% kept HA LYS+ 33 - HG2 MET 26 12.500% * 5.8817% (0.25 1.89 1.33) = 5.882% kept QA GLY 86 - HG2 MET 26 12.500% * 0.1812% (0.72 0.02 0.02) = 0.181% HA GLU- 36 - HG2 MET 26 12.500% * 0.0437% (0.17 0.02 0.02) = 0.044% QA GLY 87 - HG2 MET 26 12.500% * 0.0385% (0.15 0.02 0.02) = 0.038% Peak 1559 (3.90, 2.00, 35.07 ppm): 10 chemical-shift based assignments, quality = 0.383, support = 2.73, residual support = 26.7: T HD3 PRO 23 - HB3 MET 26 10.000% * 44.4926% (0.19 10.00 2.16 9.03) = 44.493% kept HB3 SER 27 - HB3 MET 26 10.000% * 29.2354% (0.51 1.00 5.03 75.98) = 29.235% kept HA VAL 38 - HB3 MET 26 10.000% * 10.7227% (0.69 1.00 1.37 1.02) = 10.723% kept HA LYS+ 33 - HB3 MET 26 10.000% * 8.8453% (0.66 1.00 1.17 1.33) = 8.845% kept HA LEU 68 - HB3 MET 26 10.000% * 2.5791% (0.31 1.00 0.72 9.33) = 2.579% kept HA2 GLY 76 - HB3 MET 26 10.000% * 2.3566% (0.22 1.00 0.95 0.02) = 2.357% kept HB3 SER 67 - HB3 MET 26 10.000% * 1.0034% (0.24 1.00 0.37 1.71) = 1.003% kept HA VAL 39 - HB3 MET 26 10.000% * 0.6486% (0.11 1.00 0.53 4.12) = 0.649% HB3 SER 45 - HB3 MET 26 10.000% * 0.0717% (0.31 1.00 0.02 0.02) = 0.072% HA1 GLY 108 - HB3 MET 26 10.000% * 0.0445% (0.19 1.00 0.02 0.27) = 0.044% Peak 1560 (7.42, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.68, support = 6.69, residual support = 150.9: O HN MET 26 - HB3 MET 26 33.333% * 98.3161% (0.69 10.0 6.80 153.53) = 98.316% kept HE21 GLN 49 - HB3 MET 26 33.333% * 1.3675% (0.42 1.0 0.45 0.02) = 1.367% kept HZ2 TRP 117 - HB3 MET 26 33.333% * 0.3164% (0.51 1.0 0.09 0.02) = 0.316% Peak 1561 (8.94, 2.00, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.507, support = 5.94, residual support = 75.9: HN SER 27 - HB3 MET 26 50.000% * 99.8573% (0.51 5.95 75.98) = 99.857% kept HN LEU 7 - HB3 MET 26 50.000% * 0.1427% (0.22 0.02 0.02) = 0.143% Peak 1562 (7.41, 2.95, 31.84 ppm): 4 chemical-shift based assignments, quality = 0.768, support = 6.64, residual support = 146.8: HN MET 26 - HG2 MET 26 25.000% * 95.6154% (0.79 6.92 153.53) = 95.615% kept HE21 GLN 49 - HG2 MET 26 25.000% * 3.6163% (0.34 0.61 0.02) = 3.616% kept HZ2 TRP 117 - HG2 MET 26 25.000% * 0.6723% (0.44 0.09 0.02) = 0.672% HN LYS+ 66 - HG2 MET 26 25.000% * 0.0960% (0.27 0.02 0.02) = 0.096% Peak 1563 (8.17, 2.95, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.786, support = 0.92, residual support = 0.368: HN LEU 31 - HG2 MET 26 10.000% * 25.7083% (0.60 1.73 1.14) = 25.708% kept HN LYS+ 99 - HG2 MET 26 10.000% * 17.7826% (0.95 0.75 0.12) = 17.783% kept HN GLY 108 - HG2 MET 26 10.000% * 16.8932% (0.95 0.71 0.27) = 16.893% kept HN MET 96 - HG2 MET 26 10.000% * 15.7410% (0.91 0.69 0.02) = 15.741% kept HN TYR 107 - HG2 MET 26 10.000% * 11.1334% (0.72 0.62 0.02) = 11.133% kept HN GLY 87 - HG2 MET 26 10.000% * 6.0240% (0.68 0.36 0.02) = 6.024% kept HN GLY 86 - HG2 MET 26 10.000% * 5.9199% (0.64 0.37 0.02) = 5.920% kept HN GLY 64 - HG2 MET 26 10.000% * 0.3177% (0.64 0.02 0.02) = 0.318% HN SER 113 - HG2 MET 26 10.000% * 0.2780% (0.56 0.02 0.02) = 0.278% HN ALA 116 - HG2 MET 26 10.000% * 0.2019% (0.41 0.02 0.02) = 0.202% Peak 1564 (8.95, 2.95, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.933, support = 6.69, residual support = 75.9: HN SER 27 - HG2 MET 26 50.000% * 99.9573% (0.93 6.69 75.98) = 99.957% kept HN LEU 7 - HG2 MET 26 50.000% * 0.0427% (0.13 0.02 0.02) = 0.043% Peak 1565 (7.42, 2.42, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.91, support = 6.56, residual support = 144.6: HN MET 26 - HG3 MET 26 33.333% * 94.1962% (0.94 6.93 153.53) = 94.196% kept HE21 GLN 49 - HG3 MET 26 33.333% * 4.9294% (0.58 0.59 0.02) = 4.929% kept HZ2 TRP 117 - HG3 MET 26 33.333% * 0.8744% (0.69 0.09 0.02) = 0.874% Peak 1566 (8.17, 2.42, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.765, support = 0.789, residual support = 0.306: HN LEU 31 - HG3 MET 26 10.000% * 20.5823% (0.58 1.33 1.14) = 20.582% kept HN LYS+ 99 - HG3 MET 26 10.000% * 19.7231% (0.92 0.80 0.12) = 19.723% kept HN MET 96 - HG3 MET 26 10.000% * 17.4736% (0.88 0.74 0.02) = 17.474% kept HN GLY 108 - HG3 MET 26 10.000% * 14.2698% (0.92 0.58 0.27) = 14.270% kept HN TYR 107 - HG3 MET 26 10.000% * 12.1247% (0.69 0.65 0.02) = 12.125% kept HN GLY 86 - HG3 MET 26 10.000% * 8.5817% (0.62 0.52 0.02) = 8.582% kept HN GLY 87 - HG3 MET 26 10.000% * 6.4129% (0.66 0.36 0.02) = 6.413% kept HN GLY 64 - HG3 MET 26 10.000% * 0.3313% (0.62 0.02 0.02) = 0.331% HN SER 113 - HG3 MET 26 10.000% * 0.2900% (0.54 0.02 0.02) = 0.290% HN ALA 116 - HG3 MET 26 10.000% * 0.2105% (0.39 0.02 0.02) = 0.211% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1567 (8.95, 2.42, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.902, support = 6.02, residual support = 75.9: HN SER 27 - HG3 MET 26 50.000% * 99.9525% (0.90 6.02 75.98) = 99.952% kept HN LEU 7 - HG3 MET 26 50.000% * 0.0475% (0.13 0.02 0.02) = 0.048% Peak 1568 (7.42, 2.19, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.677, support = 6.97, residual support = 149.6: O HN MET 26 - HB2 MET 26 33.333% * 97.4215% (0.69 10.0 7.14 153.53) = 97.422% kept HE21 GLN 49 - HB2 MET 26 33.333% * 2.1091% (0.42 1.0 0.70 0.02) = 2.109% kept HZ2 TRP 117 - HB2 MET 26 33.333% * 0.4694% (0.51 1.0 0.13 0.02) = 0.469% Peak 1569 (8.95, 2.19, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.662, support = 5.99, residual support = 75.9: HN SER 27 - HB2 MET 26 50.000% * 99.9523% (0.66 5.99 75.98) = 99.952% kept HN LEU 7 - HB2 MET 26 50.000% * 0.0477% (0.09 0.02 0.02) = 0.048% Peak 1570 (8.59, 2.19, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.453, support = 0.02, residual support = 0.02: HN GLU- 19 - HB2 MET 26 20.000% * 42.1118% (0.70 0.02 0.02) = 42.112% kept HN LEU 57 - HB2 MET 26 20.000% * 23.8948% (0.40 0.02 0.02) = 23.895% kept HN GLU- 94 - HB2 MET 26 20.000% * 11.7347% (0.19 0.02 0.02) = 11.735% kept HN LEU 61 - HB2 MET 26 20.000% * 11.7347% (0.19 0.02 0.02) = 11.735% kept HN MET 1 - HB2 MET 26 20.000% * 10.5240% (0.17 0.02 0.02) = 10.524% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1572 (7.41, 4.25, 56.10 ppm): 8 chemical-shift based assignments, quality = 0.788, support = 7.04, residual support = 150.8: O HN MET 26 - HA MET 26 12.500% * 98.2226% (0.80 10.0 7.16 153.53) = 98.223% kept HE21 GLN 49 - HA MET 26 12.500% * 1.1774% (0.34 1.0 0.56 0.02) = 1.177% kept HZ2 TRP 117 - HA MET 26 12.500% * 0.5052% (0.45 1.0 0.18 0.02) = 0.505% HN LYS+ 66 - HA MET 26 12.500% * 0.0341% (0.28 1.0 0.02 0.02) = 0.034% HN MET 26 - HA GLU- 101 12.500% * 0.0260% (0.21 1.0 0.02 0.02) = 0.026% HZ2 TRP 117 - HA GLU- 101 12.500% * 0.0146% (0.12 1.0 0.02 0.02) = 0.015% HE21 GLN 49 - HA GLU- 101 12.500% * 0.0111% (0.09 1.0 0.02 0.02) = 0.011% HN LYS+ 66 - HA GLU- 101 12.500% * 0.0090% (0.07 1.0 0.02 0.02) = 0.009% Peak 1573 (8.94, 4.25, 56.10 ppm): 4 chemical-shift based assignments, quality = 0.723, support = 5.62, residual support = 75.9: O HN SER 27 - HA MET 26 25.000% * 99.9198% (0.72 10.0 5.62 75.98) = 99.920% kept HN LEU 7 - HA MET 26 25.000% * 0.0425% (0.31 1.0 0.02 0.02) = 0.042% HN SER 27 - HA GLU- 101 25.000% * 0.0265% (0.19 1.0 0.02 0.02) = 0.026% HN LEU 7 - HA GLU- 101 25.000% * 0.0112% (0.08 1.0 0.02 0.02) = 0.011% Peak 1574 (3.91, 2.19, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.595, support = 3.78, residual support = 43.5: HB3 SER 27 - HB2 MET 26 16.667% * 54.4308% (0.70 5.26 75.98) = 54.431% kept HD3 PRO 23 - HB2 MET 26 16.667% * 21.4182% (0.53 2.70 9.03) = 21.418% kept HA VAL 38 - HB2 MET 26 16.667% * 10.0564% (0.40 1.71 1.02) = 10.056% kept HA LYS+ 33 - HB2 MET 26 16.667% * 7.9724% (0.34 1.58 1.33) = 7.972% kept HA2 GLY 76 - HB2 MET 26 16.667% * 6.0292% (0.56 0.73 0.02) = 6.029% kept QA GLY 86 - HB2 MET 26 16.667% * 0.0930% (0.31 0.02 0.02) = 0.093% Peak 1575 (4.04, 2.19, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 0.613, residual support = 8.21: T HD2 PRO 23 - HB2 MET 26 25.000% * 90.8537% (0.68 10.00 0.57 9.03) = 90.854% kept HA1 GLY 40 - HB2 MET 26 25.000% * 8.9261% (0.37 1.00 1.03 0.02) = 8.926% kept HA VAL 114 - HB2 MET 26 25.000% * 0.1472% (0.31 1.00 0.02 0.02) = 0.147% HB THR 106 - HB2 MET 26 25.000% * 0.0731% (0.16 1.00 0.02 0.02) = 0.073% Peak 1576 (3.91, 2.42, 31.84 ppm): 6 chemical-shift based assignments, quality = 0.796, support = 3.29, residual support = 44.1: HB3 SER 27 - HG3 MET 26 16.667% * 56.4616% (0.95 4.78 75.98) = 56.462% kept HD3 PRO 23 - HG3 MET 26 16.667% * 10.9929% (0.73 1.22 9.03) = 10.993% kept HA LYS+ 33 - HG3 MET 26 16.667% * 10.9499% (0.46 1.90 1.33) = 10.950% kept HA VAL 38 - HG3 MET 26 16.667% * 10.3554% (0.54 1.55 1.02) = 10.355% kept HA2 GLY 76 - HG3 MET 26 16.667% * 6.8361% (0.76 0.72 0.02) = 6.836% kept QA GLY 86 - HG3 MET 26 16.667% * 4.4042% (0.43 0.83 0.02) = 4.404% kept Peak 1577 (2.94, 4.25, 56.10 ppm): 24 chemical-shift based assignments, quality = 0.709, support = 4.74, residual support = 131.6: O T HG2 MET 26 - HA MET 26 4.167% * 85.6192% (0.68 10.0 10.00 5.43 153.53) = 85.619% kept HD3 LYS+ 33 - HA MET 26 4.167% * 4.7773% (0.99 1.0 1.00 0.77 1.33) = 4.777% kept HE2 LYS+ 33 - HA MET 26 4.167% * 4.3610% (0.99 1.0 1.00 0.70 1.33) = 4.361% kept HE3 LYS+ 58 - HA MET 26 4.167% * 2.2536% (0.99 1.0 1.00 0.36 0.20) = 2.254% kept HB3 PHE 16 - HA MET 26 4.167% * 2.0956% (0.45 1.0 1.00 0.75 0.02) = 2.096% kept T HG2 MET 26 - HA GLU- 101 4.167% * 0.2267% (0.18 1.0 10.00 0.02 0.02) = 0.227% HB2 PHE 51 - HA MET 26 4.167% * 0.1118% (0.89 1.0 1.00 0.02 0.02) = 0.112% HB3 TYR 107 - HA MET 26 4.167% * 0.1081% (0.86 1.0 1.00 0.02 0.02) = 0.108% HB2 ASP- 55 - HA MET 26 4.167% * 0.0706% (0.56 1.0 1.00 0.02 0.02) = 0.071% HB2 ASP- 63 - HA MET 26 4.167% * 0.0425% (0.34 1.0 1.00 0.02 0.02) = 0.043% HB2 ASP- 30 - HA MET 26 4.167% * 0.0425% (0.34 1.0 1.00 0.02 0.02) = 0.043% HB2 ASP- 70 - HA MET 26 4.167% * 0.0425% (0.34 1.0 1.00 0.02 0.02) = 0.043% HE3 LYS+ 58 - HA GLU- 101 4.167% * 0.0329% (0.26 1.0 1.00 0.02 0.02) = 0.033% HD3 LYS+ 33 - HA GLU- 101 4.167% * 0.0329% (0.26 1.0 1.00 0.02 0.02) = 0.033% HE2 LYS+ 33 - HA GLU- 101 4.167% * 0.0329% (0.26 1.0 1.00 0.02 0.02) = 0.033% HB2 PHE 51 - HA GLU- 101 4.167% * 0.0296% (0.24 1.0 1.00 0.02 0.02) = 0.030% HB3 TYR 107 - HA GLU- 101 4.167% * 0.0286% (0.23 1.0 1.00 0.02 0.02) = 0.029% HD3 ARG+ 74 - HA MET 26 4.167% * 0.0192% (0.15 1.0 1.00 0.02 0.02) = 0.019% HB2 ASP- 55 - HA GLU- 101 4.167% * 0.0187% (0.15 1.0 1.00 0.02 0.02) = 0.019% HB3 PHE 16 - HA GLU- 101 4.167% * 0.0148% (0.12 1.0 1.00 0.02 0.02) = 0.015% HB2 ASP- 30 - HA GLU- 101 4.167% * 0.0113% (0.09 1.0 1.00 0.02 0.02) = 0.011% HB2 ASP- 63 - HA GLU- 101 4.167% * 0.0113% (0.09 1.0 1.00 0.02 0.02) = 0.011% HB2 ASP- 70 - HA GLU- 101 4.167% * 0.0113% (0.09 1.0 1.00 0.02 0.02) = 0.011% HD3 ARG+ 74 - HA GLU- 101 4.167% * 0.0051% (0.04 1.0 1.00 0.02 0.02) = 0.005% Peak 1578 (2.42, 4.25, 56.10 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.42, residual support = 153.0: O T HG3 MET 26 - HA MET 26 16.667% * 99.6749% (0.99 10.0 10.00 5.43 153.53) = 99.675% kept T HG3 MET 26 - HA GLU- 101 16.667% * 0.2639% (0.26 1.0 10.00 0.02 0.02) = 0.264% HB3 ASP- 83 - HA MET 26 16.667% * 0.0308% (0.31 1.0 1.00 0.02 0.02) = 0.031% HB3 ASP- 55 - HA MET 26 16.667% * 0.0175% (0.17 1.0 1.00 0.02 0.02) = 0.017% HB3 ASP- 83 - HA GLU- 101 16.667% * 0.0082% (0.08 1.0 1.00 0.02 0.02) = 0.008% HB3 ASP- 55 - HA GLU- 101 16.667% * 0.0046% (0.05 1.0 1.00 0.02 0.02) = 0.005% Peak 1579 (2.18, 4.25, 56.10 ppm): 24 chemical-shift based assignments, quality = 0.728, support = 4.57, residual support = 114.6: O T HB2 MET 26 - HA MET 26 4.167% * 73.0730% (0.92 10.0 10.00 5.53 153.53) = 73.073% kept O T QG GLU- 101 - HA GLU- 101 4.167% * 20.9609% (0.26 10.0 10.00 2.52 11.52) = 20.961% kept T QG GLU- 101 - HA MET 26 4.167% * 0.7916% (1.00 1.0 10.00 0.02 0.02) = 0.792% T QG GLU- 98 - HA MET 26 4.167% * 0.7846% (0.99 1.0 10.00 0.02 0.02) = 0.785% T HG3 GLU- 19 - HA MET 26 4.167% * 0.7759% (0.98 1.0 10.00 0.02 0.02) = 0.776% T QG GLU- 89 - HA MET 26 4.167% * 0.7307% (0.92 1.0 10.00 0.02 0.02) = 0.731% T HG3 GLU- 3 - HA MET 26 4.167% * 0.6866% (0.86 1.0 10.00 0.02 0.02) = 0.687% T HG2 GLU- 3 - HA MET 26 4.167% * 0.6866% (0.86 1.0 10.00 0.02 0.02) = 0.687% T QG GLU- 98 - HA GLU- 101 4.167% * 0.2078% (0.26 1.0 10.00 0.02 0.02) = 0.208% T HG3 GLU- 19 - HA GLU- 101 4.167% * 0.2055% (0.26 1.0 10.00 0.02 0.02) = 0.205% T QG GLU- 89 - HA GLU- 101 4.167% * 0.1935% (0.24 1.0 10.00 0.02 0.02) = 0.193% T HB2 MET 26 - HA GLU- 101 4.167% * 0.1935% (0.24 1.0 10.00 0.02 0.02) = 0.193% T HG2 GLU- 3 - HA GLU- 101 4.167% * 0.1818% (0.23 1.0 10.00 0.02 0.02) = 0.182% T HG3 GLU- 3 - HA GLU- 101 4.167% * 0.1818% (0.23 1.0 10.00 0.02 0.02) = 0.182% HB2 LEU 68 - HA MET 26 4.167% * 0.0776% (0.98 1.0 1.00 0.02 9.33) = 0.078% HG LEU 68 - HA MET 26 4.167% * 0.0731% (0.92 1.0 1.00 0.02 9.33) = 0.073% HB2 GLU- 36 - HA MET 26 4.167% * 0.0575% (0.72 1.0 1.00 0.02 0.02) = 0.057% HB ILE 48 - HA MET 26 4.167% * 0.0385% (0.49 1.0 1.00 0.02 0.02) = 0.039% HG3 GLU- 36 - HA MET 26 4.167% * 0.0270% (0.34 1.0 1.00 0.02 0.02) = 0.027% HB2 LEU 68 - HA GLU- 101 4.167% * 0.0205% (0.26 1.0 1.00 0.02 0.02) = 0.021% HG LEU 68 - HA GLU- 101 4.167% * 0.0193% (0.24 1.0 1.00 0.02 0.02) = 0.019% HB2 GLU- 36 - HA GLU- 101 4.167% * 0.0152% (0.19 1.0 1.00 0.02 0.02) = 0.015% HB ILE 48 - HA GLU- 101 4.167% * 0.0102% (0.13 1.0 1.00 0.02 0.02) = 0.010% HG3 GLU- 36 - HA GLU- 101 4.167% * 0.0071% (0.09 1.0 1.00 0.02 0.02) = 0.007% Peak 1580 (1.99, 4.25, 56.10 ppm): 22 chemical-shift based assignments, quality = 0.981, support = 5.34, residual support = 151.4: O T HB3 MET 26 - HA MET 26 4.545% * 98.6372% (0.99 10.0 10.00 5.42 153.53) = 98.637% kept HB3 LYS+ 34 - HA MET 26 4.545% * 0.4799% (0.60 1.0 1.00 0.16 0.02) = 0.480% T HB3 MET 26 - HA GLU- 101 4.545% * 0.2612% (0.26 1.0 10.00 0.02 0.02) = 0.261% HB2 GLU- 19 - HA MET 26 4.545% * 0.0954% (0.96 1.0 1.00 0.02 0.02) = 0.095% QG MET 102 - HA MET 26 4.545% * 0.0858% (0.86 1.0 1.00 0.02 0.02) = 0.086% HB ILE 9 - HA MET 26 4.545% * 0.0755% (0.76 1.0 1.00 0.02 1.53) = 0.076% HG2 PRO 17 - HA MET 26 4.545% * 0.0755% (0.76 1.0 1.00 0.02 0.02) = 0.076% HG3 MET 46 - HA MET 26 4.545% * 0.0520% (0.52 1.0 1.00 0.02 0.02) = 0.052% HG3 GLU- 60 - HA MET 26 4.545% * 0.0337% (0.34 1.0 1.00 0.02 0.02) = 0.034% HB2 LYS+ 33 - HA MET 26 4.545% * 0.0305% (0.31 1.0 1.00 0.02 1.33) = 0.031% HB2 GLU- 19 - HA GLU- 101 4.545% * 0.0253% (0.25 1.0 1.00 0.02 0.02) = 0.025% QG MET 102 - HA GLU- 101 4.545% * 0.0227% (0.23 1.0 1.00 0.02 4.54) = 0.023% HB ILE 9 - HA GLU- 101 4.545% * 0.0200% (0.20 1.0 1.00 0.02 0.02) = 0.020% HG2 PRO 17 - HA GLU- 101 4.545% * 0.0200% (0.20 1.0 1.00 0.02 0.02) = 0.020% HB3 LYS+ 34 - HA GLU- 101 4.545% * 0.0159% (0.16 1.0 1.00 0.02 0.02) = 0.016% HG3 PRO 23 - HA MET 26 4.545% * 0.0153% (0.15 1.0 1.00 0.02 9.03) = 0.015% HB3 GLU- 36 - HA MET 26 4.545% * 0.0153% (0.15 1.0 1.00 0.02 0.02) = 0.015% HG3 MET 46 - HA GLU- 101 4.545% * 0.0138% (0.14 1.0 1.00 0.02 0.02) = 0.014% HG3 GLU- 60 - HA GLU- 101 4.545% * 0.0089% (0.09 1.0 1.00 0.02 0.02) = 0.009% HB2 LYS+ 33 - HA GLU- 101 4.545% * 0.0081% (0.08 1.0 1.00 0.02 0.02) = 0.008% HG3 PRO 23 - HA GLU- 101 4.545% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.004% HB3 GLU- 36 - HA GLU- 101 4.545% * 0.0040% (0.04 1.0 1.00 0.02 0.02) = 0.004% Peak 1581 (1.83, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.745, support = 1.5, residual support = 1.14: T HB3 MET 46 - HG2 MET 26 9.091% * 27.2394% (0.60 10.00 0.40 0.02) = 27.239% kept HG2 LYS+ 32 - HG2 MET 26 9.091% * 26.2120% (0.98 1.00 2.32 2.18) = 26.212% kept QB LYS+ 32 - HG2 MET 26 9.091% * 14.9627% (0.44 1.00 2.95 2.18) = 14.963% kept HB2 LEU 35 - HG2 MET 26 9.091% * 11.2182% (0.79 1.00 1.24 0.74) = 11.218% kept HG LEU 35 - HG2 MET 26 9.091% * 10.6863% (0.79 1.00 1.18 0.74) = 10.686% kept HB2 LEU 50 - HG2 MET 26 9.091% * 8.9079% (0.95 1.00 0.82 0.86) = 8.908% kept QG2 THR 10 - HG2 MET 26 9.091% * 0.4929% (0.16 1.00 0.27 0.02) = 0.493% HB VAL 82 - HG2 MET 26 9.091% * 0.1014% (0.44 1.00 0.02 0.02) = 0.101% HG3 PRO 17 - HG2 MET 26 9.091% * 0.0929% (0.41 1.00 0.02 0.02) = 0.093% HB3 LYS+ 58 - HG2 MET 26 9.091% * 0.0514% (0.22 1.00 0.02 0.20) = 0.051% HB2 LYS+ 58 - HG2 MET 26 9.091% * 0.0349% (0.15 1.00 0.02 0.20) = 0.035% Peak 1582 (1.28, 2.95, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.516, support = 0.65, residual support = 1.02: T HG LEU 31 - HG2 MET 26 10.000% * 76.0139% (0.44 10.00 0.75 1.14) = 76.014% kept HB3 LEU 31 - HG2 MET 26 10.000% * 9.6908% (0.82 1.00 0.51 1.14) = 9.691% kept QG2 THR 10 - HG2 MET 26 10.000% * 4.5756% (0.75 1.00 0.27 0.02) = 4.576% kept HG LEU 50 - HG2 MET 26 10.000% * 4.1799% (0.64 1.00 0.29 0.86) = 4.180% kept QG LYS+ 99 - HG2 MET 26 10.000% * 4.0016% (0.99 1.00 0.18 0.12) = 4.002% kept HG13 ILE 79 - HG2 MET 26 10.000% * 0.4531% (0.99 1.00 0.02 0.02) = 0.453% QB ALA 116 - HG2 MET 26 10.000% * 0.4491% (0.98 1.00 0.02 0.02) = 0.449% QG LYS+ 21 - HG2 MET 26 10.000% * 0.3113% (0.68 1.00 0.02 0.02) = 0.311% QG LYS+ 92 - HG2 MET 26 10.000% * 0.1701% (0.37 1.00 0.02 0.02) = 0.170% HG12 ILE 48 - HG2 MET 26 10.000% * 0.1546% (0.34 1.00 0.02 0.02) = 0.155% Peak 1583 (0.85, 2.95, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.9, support = 1.85, residual support = 3.14: QG2 VAL 39 - HG2 MET 26 9.091% * 22.5930% (0.95 2.42 4.12) = 22.593% kept QD1 ILE 9 - HG2 MET 26 9.091% * 17.6978% (0.99 1.83 1.53) = 17.698% kept QG1 VAL 84 - HG2 MET 26 9.091% * 16.4091% (0.98 1.71 1.08) = 16.409% kept QG2 ILE 9 - HG2 MET 26 9.091% * 15.5296% (0.97 1.64 1.53) = 15.530% kept QD1 LEU 68 - HG2 MET 26 9.091% * 15.2642% (0.88 1.76 9.33) = 15.264% kept QD1 LEU 50 - HG2 MET 26 9.091% * 9.0901% (0.52 1.79 0.86) = 9.090% kept QG2 VAL 84 - HG2 MET 26 9.091% * 2.1901% (0.79 0.28 1.08) = 2.190% kept QD2 LEU 37 - HG2 MET 26 9.091% * 0.7003% (0.82 0.09 0.02) = 0.700% QD1 LEU 7 - HG2 MET 26 9.091% * 0.2611% (0.30 0.09 0.02) = 0.261% QG2 ILE 79 - HG2 MET 26 9.091% * 0.1476% (0.75 0.02 0.02) = 0.148% HG LEU 71 - HG2 MET 26 9.091% * 0.1171% (0.60 0.02 0.02) = 0.117% Peak 1584 (0.61, 2.95, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.73, support = 2.37, residual support = 14.9: QB ALA 24 - HG2 MET 26 33.333% * 63.2231% (0.79 2.89 22.37) = 63.223% kept QD1 LEU 35 - HG2 MET 26 33.333% * 30.7738% (0.68 1.64 0.74) = 30.774% kept QD2 LEU 68 - HG2 MET 26 33.333% * 6.0031% (0.37 0.59 9.33) = 6.003% kept Peak 1585 (2.19, 2.42, 31.84 ppm): 13 chemical-shift based assignments, quality = 0.837, support = 5.4, residual support = 146.5: O T HB2 MET 26 - HG3 MET 26 7.692% * 95.2490% (0.86 10.0 10.00 5.63 153.53) = 95.249% kept HG2 PRO 23 - HG3 MET 26 7.692% * 2.6926% (0.39 1.0 1.00 1.23 9.03) = 2.693% kept QG GLU- 89 - HG3 MET 26 7.692% * 1.3159% (0.86 1.0 1.00 0.28 0.02) = 1.316% kept HG2 GLU- 3 - HG3 MET 26 7.692% * 0.1005% (0.90 1.0 1.00 0.02 0.02) = 0.100% HG3 GLU- 3 - HG3 MET 26 7.692% * 0.1005% (0.90 1.0 1.00 0.02 0.02) = 0.100% HG LEU 68 - HG3 MET 26 7.692% * 0.0952% (0.86 1.0 1.00 0.02 9.33) = 0.095% HG3 GLU- 36 - HG3 MET 26 7.692% * 0.0887% (0.80 1.0 1.00 0.02 0.02) = 0.089% HG3 GLU- 19 - HG3 MET 26 7.692% * 0.0850% (0.76 1.0 1.00 0.02 0.02) = 0.085% HB2 LEU 68 - HG3 MET 26 7.692% * 0.0850% (0.76 1.0 1.00 0.02 9.33) = 0.085% QG GLU- 101 - HG3 MET 26 7.692% * 0.0730% (0.66 1.0 1.00 0.02 0.02) = 0.073% QG GLU- 98 - HG3 MET 26 7.692% * 0.0644% (0.58 1.0 1.00 0.02 0.02) = 0.064% HB2 GLU- 36 - HG3 MET 26 7.692% * 0.0265% (0.24 1.0 1.00 0.02 0.02) = 0.026% HG2 GLN 49 - HG3 MET 26 7.692% * 0.0236% (0.21 1.0 1.00 0.02 0.02) = 0.024% Peak 1586 (1.83, 2.42, 31.84 ppm): 11 chemical-shift based assignments, quality = 0.817, support = 1.33, residual support = 1.52: HG2 LYS+ 32 - HG3 MET 26 9.091% * 45.3329% (0.95 2.06 2.18) = 45.333% kept HB2 LEU 50 - HG3 MET 26 9.091% * 14.1181% (0.92 0.66 0.86) = 14.118% kept HB2 LEU 35 - HG3 MET 26 9.091% * 11.3338% (0.76 0.64 0.74) = 11.334% kept QB LYS+ 32 - HG3 MET 26 9.091% * 11.1819% (0.43 1.13 2.18) = 11.182% kept HG LEU 35 - HG3 MET 26 9.091% * 10.7159% (0.76 0.61 0.74) = 10.716% kept HB3 MET 46 - HG3 MET 26 9.091% * 6.6990% (0.58 0.50 0.02) = 6.699% kept HB VAL 82 - HG3 MET 26 9.091% * 0.1975% (0.43 0.02 0.02) = 0.197% HG3 PRO 17 - HG3 MET 26 9.091% * 0.1811% (0.39 0.02 0.02) = 0.181% HB3 LYS+ 58 - HG3 MET 26 9.091% * 0.1001% (0.22 0.02 0.20) = 0.100% QG2 THR 10 - HG3 MET 26 9.091% * 0.0718% (0.16 0.02 0.02) = 0.072% HB2 LYS+ 58 - HG3 MET 26 9.091% * 0.0680% (0.15 0.02 0.20) = 0.068% Peak 1587 (1.99, 2.19, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.616, support = 5.06, residual support = 128.2: O T HB3 MET 26 - HB2 MET 26 9.091% * 82.7066% (0.70 10.0 10.00 5.59 153.53) = 82.707% kept T HG3 PRO 23 - HB2 MET 26 9.091% * 12.7896% (0.11 1.0 10.00 3.22 9.03) = 12.790% kept HB2 GLU- 19 - HB2 MET 26 9.091% * 2.3615% (0.68 1.0 1.00 0.59 0.02) = 2.362% kept HB ILE 9 - HB2 MET 26 9.091% * 1.7313% (0.53 1.0 1.00 0.55 1.53) = 1.731% kept T HB3 GLU- 36 - HB2 MET 26 9.091% * 0.1279% (0.11 1.0 10.00 0.02 0.02) = 0.128% QG MET 102 - HB2 MET 26 9.091% * 0.0719% (0.61 1.0 1.00 0.02 0.02) = 0.072% HG2 PRO 17 - HB2 MET 26 9.091% * 0.0633% (0.53 1.0 1.00 0.02 0.02) = 0.063% HB3 LYS+ 34 - HB2 MET 26 9.091% * 0.0503% (0.42 1.0 1.00 0.02 0.02) = 0.050% HG3 MET 46 - HB2 MET 26 9.091% * 0.0436% (0.37 1.0 1.00 0.02 0.02) = 0.044% HG3 GLU- 60 - HB2 MET 26 9.091% * 0.0283% (0.24 1.0 1.00 0.02 0.02) = 0.028% HB2 LYS+ 33 - HB2 MET 26 9.091% * 0.0256% (0.22 1.0 1.00 0.02 1.33) = 0.026% Peak 1588 (0.84, 2.19, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.543, support = 1.75, residual support = 2.56: QG2 VAL 39 - HB2 MET 26 9.091% * 27.2692% (0.69 1.00 3.23 4.12) = 27.269% kept T QD1 LEU 50 - HB2 MET 26 9.091% * 22.4481% (0.19 10.00 0.94 0.86) = 22.448% kept QG2 ILE 9 - HB2 MET 26 9.091% * 14.1206% (0.68 1.00 1.70 1.53) = 14.121% kept QG2 VAL 84 - HB2 MET 26 9.091% * 10.7181% (0.69 1.00 1.27 1.08) = 10.718% kept QD1 ILE 9 - HB2 MET 26 9.091% * 10.3977% (0.63 1.00 1.35 1.53) = 10.398% kept QD1 LEU 68 - HB2 MET 26 9.091% * 7.3750% (0.45 1.00 1.32 9.33) = 7.375% kept QG1 VAL 84 - HB2 MET 26 9.091% * 5.9915% (0.66 1.00 0.73 1.08) = 5.991% kept QD2 LEU 37 - HB2 MET 26 9.091% * 1.3297% (0.40 1.00 0.27 0.02) = 1.330% kept QG2 ILE 79 - HB2 MET 26 9.091% * 0.1664% (0.68 1.00 0.02 0.02) = 0.166% HG LEU 71 - HB2 MET 26 9.091% * 0.1495% (0.61 1.00 0.02 0.02) = 0.150% QD2 LEU 61 - HB2 MET 26 9.091% * 0.0341% (0.14 1.00 0.02 0.02) = 0.034% Peak 1589 (0.84, 2.00, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.626, support = 1.84, residual support = 2.9: QG2 VAL 39 - HB3 MET 26 9.091% * 27.9314% (0.69 2.82 4.12) = 27.931% kept QG2 ILE 9 - HB3 MET 26 9.091% * 16.6460% (0.68 1.71 1.53) = 16.646% kept QG2 VAL 84 - HB3 MET 26 9.091% * 15.6847% (0.69 1.58 1.08) = 15.685% kept QD1 ILE 9 - HB3 MET 26 9.091% * 12.2726% (0.63 1.35 1.53) = 12.273% kept QG1 VAL 84 - HB3 MET 26 9.091% * 11.6998% (0.66 1.22 1.08) = 11.700% kept QD1 LEU 68 - HB3 MET 26 9.091% * 10.5146% (0.45 1.61 9.33) = 10.515% kept QD1 LEU 50 - HB3 MET 26 9.091% * 3.3567% (0.19 1.19 0.86) = 3.357% kept QD2 LEU 37 - HB3 MET 26 9.091% * 1.4838% (0.40 0.26 0.02) = 1.484% kept QG2 ILE 79 - HB3 MET 26 9.091% * 0.1950% (0.68 0.02 0.02) = 0.195% HG LEU 71 - HB3 MET 26 9.091% * 0.1753% (0.61 0.02 0.02) = 0.175% QD2 LEU 61 - HB3 MET 26 9.091% * 0.0400% (0.14 0.02 0.02) = 0.040% Peak 1590 (0.62, 2.00, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.585, support = 2.17, residual support = 18.6: QB ALA 24 - HB3 MET 26 33.333% * 79.2391% (0.68 2.47 22.37) = 79.239% kept QD1 LEU 35 - HB3 MET 26 33.333% * 12.3295% (0.31 0.83 0.74) = 12.329% kept QD2 LEU 68 - HB3 MET 26 33.333% * 8.4314% (0.14 1.28 9.33) = 8.431% kept Peak 1591 (4.70, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1592 (3.91, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1593 (4.30, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1594 (4.70, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1595 (2.59, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1596 (8.95, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1597 (9.34, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1598 (8.94, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1599 (9.34, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1600 (5.20, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1601 (5.20, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1602 (8.30, 4.29, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1603 (8.30, 3.91, 23.75 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1604 (2.09, 1.34, 40.57 ppm): 7 chemical-shift based assignments, quality = 0.8, support = 4.91, residual support = 117.0: O T HB2 LEU 28 - HB3 LEU 28 14.286% * 98.1415% (0.80 10.0 10.00 5.00 119.26) = 98.142% kept HG3 GLN 56 - HB3 LEU 28 14.286% * 1.7290% (0.82 1.0 1.00 0.35 0.02) = 1.729% kept HB VAL 43 - HB3 LEU 28 14.286% * 0.0567% (0.46 1.0 1.00 0.02 0.02) = 0.057% HB2 LYS+ 34 - HB3 LEU 28 14.286% * 0.0223% (0.18 1.0 1.00 0.02 0.02) = 0.022% HB2 LEU 31 - HB3 LEU 28 14.286% * 0.0175% (0.14 1.0 1.00 0.02 3.32) = 0.018% HB VAL 38 - HB3 LEU 28 14.286% * 0.0175% (0.14 1.0 1.00 0.02 0.02) = 0.018% HB2 GLN 56 - HB3 LEU 28 14.286% * 0.0154% (0.13 1.0 1.00 0.02 0.02) = 0.015% Peak 1605 (3.52, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.709, support = 6.78, residual support = 93.8: T HA2 GLY 64 - HB2 LEU 28 100.000% *100.0000% (0.71 10.00 6.78 93.83) = 100.000% kept Peak 1606 (3.52, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 6.78, residual support = 93.8: T HA2 GLY 64 - HB3 LEU 28 100.000% *100.0000% (0.56 10.00 6.78 93.83) = 100.000% kept Peak 1607 (3.52, 1.37, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.252, support = 0.02, residual support = 0.02: T HA2 GLY 64 - HG3 ARG+ 47 100.000% *100.0000% (0.25 10.00 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1608 (3.52, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1609 (3.53, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 7.91, residual support = 93.8: T HA2 GLY 64 - QD2 LEU 28 100.000% *100.0000% (0.98 10.00 7.91 93.83) = 100.000% kept Peak 1610 (3.82, 1.34, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.402, support = 6.01, residual support = 92.4: T HA1 GLY 64 - HB3 LEU 28 16.667% * 98.4387% (0.40 10.00 6.11 93.83) = 98.439% kept HA LEU 31 - HB3 LEU 28 16.667% * 1.2105% (0.82 1.00 0.12 3.32) = 1.211% kept QB SER 113 - HB3 LEU 28 16.667% * 0.1689% (0.68 1.00 0.02 0.02) = 0.169% HA2 GLY 108 - HB3 LEU 28 16.667% * 0.0690% (0.28 1.00 0.02 0.02) = 0.069% QB SER 103 - HB3 LEU 28 16.667% * 0.0624% (0.25 1.00 0.02 0.02) = 0.062% HD2 PRO 17 - HB3 LEU 28 16.667% * 0.0504% (0.20 1.00 0.02 0.02) = 0.050% Peak 1611 (3.82, 2.09, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.396, support = 6.07, residual support = 93.3: T HA1 GLY 64 - HB2 LEU 28 16.667% * 99.4414% (0.40 10.00 6.11 93.83) = 99.441% kept HA LEU 31 - HB2 LEU 28 16.667% * 0.2043% (0.82 1.00 0.02 3.32) = 0.204% QB SER 113 - HB2 LEU 28 16.667% * 0.1706% (0.68 1.00 0.02 0.02) = 0.171% HA2 GLY 108 - HB2 LEU 28 16.667% * 0.0697% (0.28 1.00 0.02 0.02) = 0.070% QB SER 103 - HB2 LEU 28 16.667% * 0.0631% (0.25 1.00 0.02 0.02) = 0.063% HD2 PRO 17 - HB2 LEU 28 16.667% * 0.0509% (0.20 1.00 0.02 0.02) = 0.051% Peak 1612 (3.86, 2.61, 37.98 ppm): 11 chemical-shift based assignments, quality = 0.353, support = 5.68, residual support = 78.2: T HA1 GLY 64 - QB ASN 29 9.091% * 96.7793% (0.36 10.00 5.87 80.77) = 96.779% kept HA LEU 68 - QB ASN 29 9.091% * 1.7667% (0.43 1.00 0.31 0.02) = 1.767% kept QB SER 95 - QB ASN 29 9.091% * 0.2313% (0.85 1.00 0.02 0.02) = 0.231% HB THR 41 - QB ASN 29 9.091% * 0.2313% (0.85 1.00 0.02 0.02) = 0.231% HA VAL 39 - QB ASN 29 9.091% * 0.2154% (0.79 1.00 0.02 0.02) = 0.215% HD2 PRO 17 - QB ASN 29 9.091% * 0.1668% (0.61 1.00 0.02 0.02) = 0.167% HA1 GLY 108 - QB ASN 29 9.091% * 0.1668% (0.61 1.00 0.02 0.02) = 0.167% QB SER 103 - QB ASN 29 9.091% * 0.1460% (0.54 1.00 0.02 0.02) = 0.146% HB3 SER 67 - QB ASN 29 9.091% * 0.1460% (0.54 1.00 0.02 1.00) = 0.146% HB3 SER 45 - QB ASN 29 9.091% * 0.1156% (0.43 1.00 0.02 0.02) = 0.116% QB SER 113 - QB ASN 29 9.091% * 0.0349% (0.13 1.00 0.02 0.02) = 0.035% Peak 1613 (1.80, 0.80, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.23, support = 2.74, residual support = 12.2: T HB2 LEU 61 - QD2 LEU 28 11.111% * 79.6618% (0.20 10.00 3.21 15.20) = 79.662% kept HG LEU 35 - QD2 LEU 28 11.111% * 8.0467% (0.38 1.00 1.07 0.44) = 8.047% kept HB2 LEU 35 - QD2 LEU 28 11.111% * 7.7633% (0.38 1.00 1.03 0.44) = 7.763% kept QG2 THR 10 - QD2 LEU 28 11.111% * 2.5565% (0.21 1.00 0.59 0.10) = 2.557% kept HB3 MET 46 - QD2 LEU 28 11.111% * 1.2767% (0.57 1.00 0.11 0.02) = 1.277% kept QB GLU- 3 - QD2 LEU 28 11.111% * 0.2604% (0.65 1.00 0.02 0.02) = 0.260% HB3 LYS+ 66 - QD2 LEU 28 11.111% * 0.1511% (0.38 1.00 0.02 5.66) = 0.151% HB3 LYS+ 58 - QD2 LEU 28 11.111% * 0.1462% (0.36 1.00 0.02 0.02) = 0.146% HD2 LYS+ 20 - QD2 LEU 28 11.111% * 0.1373% (0.34 1.00 0.02 0.02) = 0.137% Peak 1614 (1.64, 0.80, 24.07 ppm): 13 chemical-shift based assignments, quality = 0.698, support = 0.412, residual support = 0.278: QG2 THR 10 - QD2 LEU 28 7.692% * 24.6600% (0.62 0.59 0.10) = 24.660% kept HB2 LEU 7 - QD2 LEU 28 7.692% * 24.0504% (0.76 0.47 0.51) = 24.050% kept HG LEU 7 - QD2 LEU 28 7.692% * 19.5289% (0.57 0.51 0.51) = 19.529% kept HG2 LYS+ 34 - QD2 LEU 28 7.692% * 12.1457% (0.84 0.22 0.02) = 12.146% kept HD3 LYS+ 34 - QD2 LEU 28 7.692% * 11.1127% (0.76 0.22 0.02) = 11.113% kept QD LYS+ 92 - QD2 LEU 28 7.692% * 1.3398% (1.00 0.02 0.02) = 1.340% kept QD LYS+ 120 - QD2 LEU 28 7.692% * 1.3369% (1.00 0.02 0.02) = 1.337% kept HB3 LYS+ 58 - QD2 LEU 28 7.692% * 1.3260% (0.99 0.02 0.02) = 1.326% kept QD LYS+ 119 - QD2 LEU 28 7.692% * 1.2930% (0.97 0.02 0.02) = 1.293% kept HB2 ARG+ 47 - QD2 LEU 28 7.692% * 1.2930% (0.97 0.02 1.75) = 1.293% kept HB VAL 73 - QD2 LEU 28 7.692% * 0.7586% (0.57 0.02 0.02) = 0.759% QB LYS+ 118 - QD2 LEU 28 7.692% * 0.6522% (0.49 0.02 0.02) = 0.652% QD LYS+ 99 - QD2 LEU 28 7.692% * 0.5029% (0.38 0.02 0.02) = 0.503% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1615 (8.16, 3.96, 58.05 ppm): 11 chemical-shift based assignments, quality = 0.343, support = 1.37, residual support = 15.8: HN LEU 31 - HA LEU 28 9.091% * 29.8475% (0.13 2.94 3.32) = 29.848% kept HN TYR 107 - HA LEU 28 9.091% * 21.7529% (0.84 0.33 0.02) = 21.753% kept HN GLY 64 - HA LEU 28 9.091% * 15.7420% (0.15 1.37 93.83) = 15.742% kept HN GLY 86 - HA LEU 28 9.091% * 14.1657% (0.15 1.23 0.51) = 14.166% kept HN MET 96 - HA LEU 28 9.091% * 7.6213% (0.35 0.28 0.02) = 7.621% kept HN LYS+ 99 - HA LEU 28 9.091% * 4.4233% (0.41 0.14 0.02) = 4.423% kept HN GLY 108 - HA LEU 28 9.091% * 3.1740% (0.41 0.10 0.02) = 3.174% kept HN SER 113 - HA LEU 28 9.091% * 1.3043% (0.84 0.02 0.02) = 1.304% kept HN ALA 116 - HA LEU 28 9.091% * 1.2148% (0.78 0.02 0.02) = 1.215% kept HN TYR 100 - HA LEU 28 9.091% * 0.4939% (0.32 0.02 0.02) = 0.494% HN GLY 87 - HA LEU 28 9.091% * 0.2604% (0.17 0.02 0.02) = 0.260% Peak 1616 (8.30, 3.96, 58.05 ppm): 6 chemical-shift based assignments, quality = 0.335, support = 4.71, residual support = 103.0: O HN LEU 28 - HA LEU 28 16.667% * 86.3275% (0.29 10.0 5.34 119.26) = 86.327% kept HN ASP- 55 - HA LEU 28 16.667% * 6.8102% (0.48 1.0 0.95 0.68) = 6.810% kept HN MET 102 - HA LEU 28 16.667% * 6.5281% (0.83 1.0 0.53 0.02) = 6.528% kept HN SER 103 - HA LEU 28 16.667% * 0.1738% (0.58 1.0 0.02 0.02) = 0.174% HN VAL 39 - HA LEU 28 16.667% * 0.1040% (0.35 1.0 0.02 0.30) = 0.104% HN GLN 56 - HA LEU 28 16.667% * 0.0563% (0.19 1.0 0.02 0.02) = 0.056% Peak 1617 (8.29, 2.09, 40.57 ppm): 5 chemical-shift based assignments, quality = 0.322, support = 4.08, residual support = 76.3: O HN LEU 28 - HB2 LEU 28 20.000% * 63.8323% (0.13 10.0 5.66 119.26) = 63.832% kept HN ASP- 55 - HB2 LEU 28 20.000% * 26.9617% (0.68 1.0 1.56 0.68) = 26.962% kept HN MET 102 - HB2 LEU 28 20.000% * 8.7422% (0.65 1.0 0.53 0.02) = 8.742% kept HN SER 103 - HB2 LEU 28 20.000% * 0.3819% (0.75 1.0 0.02 0.02) = 0.382% HN VAL 39 - HB2 LEU 28 20.000% * 0.0819% (0.16 1.0 0.02 0.30) = 0.082% Peak 1618 (9.35, 2.09, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 7.82, residual support = 68.3: HN ASN 29 - HB2 LEU 28 100.000% *100.0000% (0.80 7.82 68.26) = 100.000% kept Peak 1619 (9.35, 3.96, 58.05 ppm): 1 chemical-shift based assignment, quality = 0.826, support = 7.77, residual support = 68.3: O HN ASN 29 - HA LEU 28 100.000% *100.0000% (0.83 10.0 7.77 68.26) = 100.000% kept Peak 1620 (8.30, 1.34, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.322, support = 4.73, residual support = 103.9: O HN LEU 28 - HB3 LEU 28 16.667% * 87.0534% (0.28 10.0 5.34 119.26) = 87.053% kept HN ASP- 55 - HB3 LEU 28 16.667% * 6.4329% (0.46 1.0 0.89 0.68) = 6.433% kept HN MET 102 - HB3 LEU 28 16.667% * 6.1767% (0.80 1.0 0.49 0.02) = 6.177% kept HN SER 103 - HB3 LEU 28 16.667% * 0.1753% (0.56 1.0 0.02 0.02) = 0.175% HN VAL 39 - HB3 LEU 28 16.667% * 0.1049% (0.34 1.0 0.02 0.30) = 0.105% HN GLN 56 - HB3 LEU 28 16.667% * 0.0568% (0.18 1.0 0.02 0.02) = 0.057% Peak 1621 (9.35, 1.34, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 7.94, residual support = 68.3: HN ASN 29 - HB3 LEU 28 100.000% *100.0000% (0.80 7.94 68.26) = 100.000% kept Peak 1622 (9.34, 1.37, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.233, support = 1.43, residual support = 1.43: HN ASN 29 - HG3 ARG+ 47 100.000% *100.0000% (0.23 1.43 1.43) = 100.000% kept Peak 1623 (8.31, 1.37, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.245, support = 0.743, residual support = 1.16: HN LEU 28 - HG3 ARG+ 47 11.111% * 58.2952% (0.24 0.91 1.75) = 58.295% kept HN VAL 39 - HG3 ARG+ 47 11.111% * 37.8393% (0.26 0.55 0.37) = 37.839% kept HN MET 102 - HG3 ARG+ 47 11.111% * 1.2222% (0.23 0.02 0.02) = 1.222% kept HN GLN 56 - HG3 ARG+ 47 11.111% * 1.0485% (0.20 0.02 0.02) = 1.048% kept HN SER 103 - HG3 ARG+ 47 11.111% * 0.3398% (0.06 0.02 0.02) = 0.340% HN ASP- 112 - HG3 ARG+ 47 11.111% * 0.3398% (0.06 0.02 0.02) = 0.340% HN ASP- 83 - HG3 ARG+ 47 11.111% * 0.3398% (0.06 0.02 0.84) = 0.340% HN GLU- 101 - HG3 ARG+ 47 11.111% * 0.3398% (0.06 0.02 0.02) = 0.340% HN ASP- 55 - HG3 ARG+ 47 11.111% * 0.2355% (0.04 0.02 0.02) = 0.236% Peak 1624 (4.48, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1625 (4.66, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1626 (3.83, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1627 (7.27, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1628 (8.16, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1629 (8.29, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1630 (8.82, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1631 (9.34, 0.51, 25.37 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1632 (4.66, 0.80, 24.07 ppm): 7 chemical-shift based assignments, quality = 0.957, support = 1.75, residual support = 15.0: T HA LEU 61 - QD2 LEU 28 14.286% * 93.1218% (1.00 10.00 1.63 15.20) = 93.122% kept HA SER 27 - QD2 LEU 28 14.286% * 4.7447% (0.18 1.00 4.75 16.91) = 4.745% kept HA ARG+ 47 - QD2 LEU 28 14.286% * 1.8651% (0.92 1.00 0.35 1.75) = 1.865% kept HA SER 67 - QD2 LEU 28 14.286% * 0.1141% (1.00 1.00 0.02 0.02) = 0.114% HA PRO 17 - QD2 LEU 28 14.286% * 0.0646% (0.57 1.00 0.02 0.02) = 0.065% HA ASP- 15 - QD2 LEU 28 14.286% * 0.0469% (0.41 1.00 0.02 0.02) = 0.047% HA MET 18 - QD2 LEU 28 14.286% * 0.0428% (0.38 1.00 0.02 0.02) = 0.043% Peak 1633 (8.16, 0.80, 24.07 ppm): 11 chemical-shift based assignments, quality = 0.537, support = 1.97, residual support = 26.8: HN GLY 64 - QD2 LEU 28 9.091% * 27.6753% (0.38 3.48 93.83) = 27.675% kept HN LEU 31 - QD2 LEU 28 9.091% * 23.5598% (0.34 3.26 3.32) = 23.560% kept HN GLY 108 - QD2 LEU 28 9.091% * 9.0125% (0.76 0.56 0.02) = 9.012% kept HN TYR 107 - QD2 LEU 28 9.091% * 8.6881% (0.95 0.43 0.02) = 8.688% kept HN LYS+ 99 - QD2 LEU 28 9.091% * 7.7780% (0.76 0.48 0.02) = 7.778% kept HN GLY 86 - QD2 LEU 28 9.091% * 6.8587% (0.38 0.86 0.51) = 6.859% kept HN SER 113 - QD2 LEU 28 9.091% * 6.5572% (0.84 0.37 0.02) = 6.557% kept HN ALA 116 - QD2 LEU 28 9.091% * 4.9558% (0.69 0.34 0.02) = 4.956% kept HN MET 96 - QD2 LEU 28 9.091% * 4.1058% (0.69 0.28 0.02) = 4.106% kept HN GLY 87 - QD2 LEU 28 9.091% * 0.7345% (0.41 0.08 0.02) = 0.735% HN TYR 100 - QD2 LEU 28 9.091% * 0.0743% (0.18 0.02 0.02) = 0.074% Peak 1634 (8.29, 0.80, 24.07 ppm): 5 chemical-shift based assignments, quality = 0.402, support = 3.91, residual support = 76.8: HN LEU 28 - QD2 LEU 28 20.000% * 64.2299% (0.15 5.89 119.26) = 64.230% kept HN ASP- 55 - QD2 LEU 28 20.000% * 26.5050% (0.84 0.45 0.68) = 26.505% kept HN SER 103 - QD2 LEU 28 20.000% * 7.8545% (0.92 0.12 0.02) = 7.855% kept HN MET 102 - QD2 LEU 28 20.000% * 1.1310% (0.80 0.02 0.02) = 1.131% kept HN VAL 39 - QD2 LEU 28 20.000% * 0.2795% (0.20 0.02 0.30) = 0.280% Peak 1635 (8.72, 0.80, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.649, support = 2.03, residual support = 3.64: HN LYS+ 32 - QD2 LEU 28 50.000% * 98.7610% (0.65 2.06 3.68) = 98.761% kept HN LYS+ 20 - QD2 LEU 28 50.000% * 1.2390% (0.84 0.02 0.02) = 1.239% kept Peak 1636 (9.34, 0.80, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 8.0, residual support = 68.3: HN ASN 29 - QD2 LEU 28 100.000% *100.0000% (0.80 8.00 68.26) = 100.000% kept Peak 1637 (7.06, 2.61, 37.98 ppm): 3 chemical-shift based assignments, quality = 0.793, support = 3.01, residual support = 79.5: O HD22 ASN 29 - QB ASN 29 33.333% * 99.8509% (0.79 10.0 3.01 79.60) = 99.851% kept QD TYR 100 - QB ASN 29 33.333% * 0.1193% (0.95 1.0 0.02 0.02) = 0.119% QD TYR 107 - QB ASN 29 33.333% * 0.0298% (0.24 1.0 0.02 0.02) = 0.030% Peak 1638 (7.50, 2.61, 37.98 ppm): 1 chemical-shift based assignment, quality = 0.917, support = 3.76, residual support = 79.6: O HD21 ASN 29 - QB ASN 29 100.000% *100.0000% (0.92 10.0 3.76 79.60) = 100.000% kept Peak 1639 (8.07, 2.61, 37.98 ppm): 7 chemical-shift based assignments, quality = 0.9, support = 3.79, residual support = 18.9: HN ASP- 30 - QB ASN 29 14.286% * 84.1856% (0.94 4.40 22.35) = 84.186% kept HN ASP- 54 - QB ASN 29 14.286% * 8.7015% (0.73 0.59 0.12) = 8.702% kept HN LEU 35 - QB ASN 29 14.286% * 6.4215% (0.69 0.46 0.78) = 6.421% kept HN PHE 91 - QB ASN 29 14.286% * 0.3090% (0.76 0.02 0.02) = 0.309% HN VAL 114 - QB ASN 29 14.286% * 0.2185% (0.54 0.02 0.02) = 0.219% HN LEU 71 - QB ASN 29 14.286% * 0.0962% (0.24 0.02 0.34) = 0.096% HN LYS+ 92 - QB ASN 29 14.286% * 0.0676% (0.17 0.02 0.02) = 0.068% Peak 1640 (9.34, 2.61, 37.98 ppm): 1 chemical-shift based assignment, quality = 0.761, support = 6.52, residual support = 79.6: O HN ASN 29 - QB ASN 29 100.000% *100.0000% (0.76 10.0 6.52 79.60) = 100.000% kept Peak 1641 (7.38, 4.34, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.732, support = 2.3, residual support = 2.54: HN LYS+ 66 - HA ASN 29 33.333% * 90.0203% (0.78 2.47 2.81) = 90.020% kept HN LYS+ 66 - HA ASP- 75 33.333% * 9.8585% (0.28 0.75 0.13) = 9.858% kept HN LYS+ 66 - HA ASP- 55 33.333% * 0.1213% (0.13 0.02 0.02) = 0.121% Peak 1642 (9.35, 4.34, 56.43 ppm): 3 chemical-shift based assignments, quality = 0.751, support = 6.12, residual support = 79.0: O HN ASN 29 - HA ASN 29 33.333% * 99.2720% (0.76 10.0 6.17 79.60) = 99.272% kept HN ASN 29 - HA ASP- 75 33.333% * 0.6316% (0.27 1.0 0.35 0.02) = 0.632% HN ASN 29 - HA ASP- 55 33.333% * 0.0964% (0.13 1.0 0.12 0.15) = 0.096% Peak 1643 (8.69, 4.34, 56.43 ppm): 6 chemical-shift based assignments, quality = 0.673, support = 1.21, residual support = 0.872: HN SER 67 - HA ASN 29 16.667% * 79.8805% (0.77 1.41 1.00) = 79.880% kept HN ALA 81 - HA ASP- 75 16.667% * 9.8835% (0.27 0.49 0.52) = 9.884% kept HN SER 67 - HA ASP- 75 16.667% * 8.7430% (0.28 0.43 0.25) = 8.743% kept HN ALA 81 - HA ASN 29 16.667% * 1.1180% (0.76 0.02 0.02) = 1.118% kept HN SER 67 - HA ASP- 55 16.667% * 0.1890% (0.13 0.02 0.02) = 0.189% HN ALA 81 - HA ASP- 55 16.667% * 0.1861% (0.13 0.02 0.02) = 0.186% Peak 1644 (3.87, 4.34, 56.43 ppm): 36 chemical-shift based assignments, quality = 0.233, support = 2.74, residual support = 36.3: T HA1 GLY 64 - HA ASN 29 2.778% * 44.5187% (0.11 10.00 4.80 80.77) = 44.519% kept HB3 SER 67 - HA ASN 29 2.778% * 17.6341% (0.70 1.00 1.20 1.00) = 17.634% kept T HA1 GLY 64 - HA ASP- 75 2.778% * 9.0194% (0.04 10.00 1.12 0.75) = 9.019% kept HA LYS+ 33 - HA ASN 29 2.778% * 7.2578% (0.22 1.00 1.59 0.22) = 7.258% kept T HA1 GLY 64 - HA ASP- 55 2.778% * 6.4138% (0.02 10.00 1.73 0.75) = 6.414% kept HB3 SER 67 - HA ASP- 75 2.778% * 4.6155% (0.25 1.00 0.87 0.25) = 4.615% kept HA LEU 68 - HA ASN 29 2.778% * 3.4893% (0.63 1.00 0.26 0.02) = 3.489% kept HA VAL 38 - HA ASN 29 2.778% * 2.5594% (0.17 1.00 0.70 0.02) = 2.559% kept T HA VAL 39 - HA ASP- 75 2.778% * 1.1869% (0.28 10.00 0.02 0.02) = 1.187% kept T HA VAL 39 - HA ASP- 55 2.778% * 0.5475% (0.13 10.00 0.02 0.02) = 0.548% HA VAL 39 - HA ASN 29 2.778% * 0.3290% (0.78 1.00 0.02 0.02) = 0.329% QB SER 95 - HA ASN 29 2.778% * 0.3260% (0.78 1.00 0.02 0.02) = 0.326% HB THR 41 - HA ASN 29 2.778% * 0.3260% (0.78 1.00 0.02 0.02) = 0.326% HA1 GLY 108 - HA ASN 29 2.778% * 0.3112% (0.74 1.00 0.02 0.02) = 0.311% HB3 SER 45 - HA ASN 29 2.778% * 0.2634% (0.63 1.00 0.02 0.02) = 0.263% QB SER 95 - HA ASP- 75 2.778% * 0.1176% (0.28 1.00 0.02 0.02) = 0.118% HB THR 41 - HA ASP- 75 2.778% * 0.1176% (0.28 1.00 0.02 0.02) = 0.118% HA1 GLY 108 - HA ASP- 75 2.778% * 0.1123% (0.27 1.00 0.02 0.02) = 0.112% HD2 PRO 17 - HA ASN 29 2.778% * 0.1015% (0.24 1.00 0.02 0.02) = 0.102% HA LEU 68 - HA ASP- 75 2.778% * 0.0950% (0.23 1.00 0.02 0.02) = 0.095% HB3 SER 45 - HA ASP- 75 2.778% * 0.0950% (0.23 1.00 0.02 0.02) = 0.095% QB SER 103 - HA ASN 29 2.778% * 0.0820% (0.20 1.00 0.02 0.02) = 0.082% HB THR 41 - HA ASP- 55 2.778% * 0.0543% (0.13 1.00 0.02 0.02) = 0.054% QB SER 95 - HA ASP- 55 2.778% * 0.0543% (0.13 1.00 0.02 0.02) = 0.054% HA1 GLY 108 - HA ASP- 55 2.778% * 0.0518% (0.12 1.00 0.02 0.02) = 0.052% HB3 SER 67 - HA ASP- 55 2.778% * 0.0491% (0.12 1.00 0.02 0.02) = 0.049% HB3 SER 45 - HA ASP- 55 2.778% * 0.0438% (0.10 1.00 0.02 0.02) = 0.044% HA LEU 68 - HA ASP- 55 2.778% * 0.0438% (0.10 1.00 0.02 0.02) = 0.044% HD2 PRO 17 - HA ASP- 75 2.778% * 0.0366% (0.09 1.00 0.02 0.02) = 0.037% HA LYS+ 33 - HA ASP- 75 2.778% * 0.0330% (0.08 1.00 0.02 0.02) = 0.033% QB SER 103 - HA ASP- 75 2.778% * 0.0296% (0.07 1.00 0.02 0.02) = 0.030% HA VAL 38 - HA ASP- 75 2.778% * 0.0264% (0.06 1.00 0.02 0.02) = 0.026% HD2 PRO 17 - HA ASP- 55 2.778% * 0.0169% (0.04 1.00 0.02 0.02) = 0.017% HA LYS+ 33 - HA ASP- 55 2.778% * 0.0152% (0.04 1.00 0.02 0.02) = 0.015% QB SER 103 - HA ASP- 55 2.778% * 0.0137% (0.03 1.00 0.02 0.02) = 0.014% HA VAL 38 - HA ASP- 55 2.778% * 0.0122% (0.03 1.00 0.02 0.02) = 0.012% Peak 1645 (8.07, 2.49, 40.25 ppm): 14 chemical-shift based assignments, quality = 0.433, support = 2.63, residual support = 14.2: O HN ASP- 30 - HB3 ASP- 30 7.143% * 90.5185% (0.46 10.0 2.77 15.34) = 90.518% kept HN LEU 35 - HB3 ASP- 30 7.143% * 4.4310% (0.28 1.0 1.61 3.55) = 4.431% kept HN LEU 71 - HB3 ASP- 30 7.143% * 2.3547% (0.16 1.0 1.52 1.61) = 2.355% kept HN LEU 71 - HB3 ASP- 63 7.143% * 1.8036% (0.18 1.0 1.03 5.02) = 1.804% kept HN ASP- 54 - HB3 ASP- 30 7.143% * 0.3848% (0.40 1.0 0.10 0.02) = 0.385% HN ASP- 30 - HB3 ASP- 63 7.143% * 0.1025% (0.52 1.0 0.02 0.02) = 0.103% HN ASP- 54 - HB3 ASP- 63 7.143% * 0.0891% (0.45 1.0 0.02 0.02) = 0.089% HN PHE 91 - HB3 ASP- 63 7.143% * 0.0706% (0.36 1.0 0.02 0.02) = 0.071% HN LEU 35 - HB3 ASP- 63 7.143% * 0.0623% (0.31 1.0 0.02 0.14) = 0.062% HN PHE 91 - HB3 ASP- 30 7.143% * 0.0623% (0.31 1.0 0.02 0.02) = 0.062% HN VAL 114 - HB3 ASP- 63 7.143% * 0.0461% (0.23 1.0 0.02 0.02) = 0.046% HN VAL 114 - HB3 ASP- 30 7.143% * 0.0407% (0.21 1.0 0.02 0.02) = 0.041% HN THR 106 - HB3 ASP- 63 7.143% * 0.0180% (0.09 1.0 0.02 0.02) = 0.018% HN THR 106 - HB3 ASP- 30 7.143% * 0.0159% (0.08 1.0 0.02 0.02) = 0.016% Peak 1646 (8.18, 2.49, 40.25 ppm): 20 chemical-shift based assignments, quality = 0.428, support = 2.62, residual support = 6.33: HN GLY 64 - HB3 ASP- 63 5.000% * 38.8446% (0.47 3.96 9.22) = 38.845% kept HN LEU 31 - HB3 ASP- 30 5.000% * 27.3473% (0.40 3.26 9.97) = 27.347% kept HN GLY 64 - HB3 ASP- 30 5.000% * 8.8976% (0.41 1.03 0.12) = 8.898% kept HN GLY 86 - HB3 ASP- 63 5.000% * 5.6246% (0.47 0.57 0.02) = 5.625% kept HN GLY 86 - HB3 ASP- 30 5.000% * 4.4104% (0.41 0.51 0.23) = 4.410% kept HN GLY 87 - HB3 ASP- 30 5.000% * 3.7798% (0.42 0.42 0.02) = 3.780% kept HN MET 96 - HB3 ASP- 30 5.000% * 3.4824% (0.46 0.36 0.02) = 3.482% kept HN GLY 108 - HB3 ASP- 63 5.000% * 3.3314% (0.51 0.31 0.02) = 3.331% kept HN LYS+ 99 - HB3 ASP- 30 5.000% * 2.1384% (0.45 0.23 0.02) = 2.138% kept HN GLY 87 - HB3 ASP- 63 5.000% * 0.9379% (0.48 0.09 0.02) = 0.938% HN MET 96 - HB3 ASP- 63 5.000% * 0.2184% (0.52 0.02 0.02) = 0.218% HN LYS+ 99 - HB3 ASP- 63 5.000% * 0.2145% (0.51 0.02 0.02) = 0.215% HN LEU 31 - HB3 ASP- 63 5.000% * 0.1898% (0.45 0.02 0.02) = 0.190% HN GLY 108 - HB3 ASP- 30 5.000% * 0.1894% (0.45 0.02 0.02) = 0.189% HN TYR 107 - HB3 ASP- 63 5.000% * 0.0981% (0.23 0.02 0.02) = 0.098% HN TYR 107 - HB3 ASP- 30 5.000% * 0.0866% (0.21 0.02 0.02) = 0.087% HN SER 113 - HB3 ASP- 63 5.000% * 0.0675% (0.16 0.02 0.02) = 0.068% HN SER 113 - HB3 ASP- 30 5.000% * 0.0596% (0.14 0.02 0.02) = 0.060% HN ALA 116 - HB3 ASP- 63 5.000% * 0.0433% (0.10 0.02 0.02) = 0.043% HN ALA 116 - HB3 ASP- 30 5.000% * 0.0382% (0.09 0.02 0.02) = 0.038% Peak 1647 (8.07, 4.39, 57.40 ppm): 7 chemical-shift based assignments, quality = 0.381, support = 3.97, residual support = 20.1: O HN LEU 71 - HA ASP- 70 14.286% * 60.8240% (0.23 10.0 5.15 29.24) = 60.824% kept HN ASP- 30 - HA ASP- 70 14.286% * 23.9454% (0.67 1.0 2.69 7.83) = 23.945% kept HN ASP- 54 - HA ASP- 70 14.286% * 12.2121% (0.59 1.0 1.58 3.46) = 12.212% kept HN LEU 35 - HA ASP- 70 14.286% * 1.7591% (0.41 1.0 0.33 0.02) = 1.759% kept HN THR 106 - HA ASP- 70 14.286% * 0.7822% (0.12 1.0 0.50 0.02) = 0.782% HN VAL 114 - HA ASP- 70 14.286% * 0.3548% (0.30 1.0 0.09 0.02) = 0.355% HN PHE 91 - HA ASP- 70 14.286% * 0.1225% (0.46 1.0 0.02 0.02) = 0.122% Peak 1648 (8.23, 4.39, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.18, support = 4.4, residual support = 42.1: O HN ASP- 70 - HA ASP- 70 16.667% * 94.4083% (0.17 10.0 4.64 44.57) = 94.408% kept HN ASP- 52 - HA ASP- 70 16.667% * 2.4501% (0.56 1.0 0.15 0.02) = 2.450% kept HN ASP- 90 - HA ASP- 70 16.667% * 2.3623% (0.30 1.0 0.28 0.02) = 2.362% kept HN THR 111 - HA ASP- 70 16.667% * 0.3753% (0.67 1.0 0.02 0.02) = 0.375% HN ASP- 93 - HA ASP- 70 16.667% * 0.2749% (0.49 1.0 0.02 0.02) = 0.275% HN ARG+ 115 - HA ASP- 70 16.667% * 0.1291% (0.23 1.0 0.02 0.02) = 0.129% Peak 1649 (8.07, 2.91, 40.25 ppm): 28 chemical-shift based assignments, quality = 0.663, support = 3.15, residual support = 14.8: O HN ASP- 30 - HB2 ASP- 30 3.571% * 76.1145% (0.71 10.0 3.21 15.34) = 76.115% kept HN LEU 71 - HB2 ASP- 70 3.571% * 7.8122% (0.24 1.0 6.00 29.24) = 7.812% kept HN ASP- 30 - HB2 ASP- 70 3.571% * 7.3529% (0.71 1.0 1.93 7.83) = 7.353% kept HN ASP- 54 - HB2 ASP- 70 3.571% * 5.1853% (0.62 1.0 1.57 3.46) = 5.185% kept HN ASP- 30 - HB2 ASP- 63 3.571% * 1.5092% (0.71 1.0 0.40 0.02) = 1.509% kept HN LEU 35 - HB2 ASP- 30 3.571% * 1.3743% (0.43 1.0 0.59 3.55) = 1.374% kept HN ASP- 54 - HB2 ASP- 30 3.571% * 0.0662% (0.62 1.0 0.02 0.02) = 0.066% HN ASP- 54 - HB2 ASP- 63 3.571% * 0.0662% (0.62 1.0 0.02 0.02) = 0.066% HN PHE 91 - HB2 ASP- 30 3.571% * 0.0524% (0.49 1.0 0.02 0.02) = 0.052% HN PHE 91 - HB2 ASP- 63 3.571% * 0.0524% (0.49 1.0 0.02 0.02) = 0.052% HN PHE 91 - HB2 ASP- 70 3.571% * 0.0524% (0.49 1.0 0.02 0.02) = 0.052% HN LEU 35 - HB2 ASP- 63 3.571% * 0.0463% (0.43 1.0 0.02 0.14) = 0.046% HN LEU 35 - HB2 ASP- 70 3.571% * 0.0463% (0.43 1.0 0.02 0.02) = 0.046% HN VAL 114 - HB2 ASP- 70 3.571% * 0.0342% (0.32 1.0 0.02 0.02) = 0.034% HN VAL 114 - HB2 ASP- 63 3.571% * 0.0342% (0.32 1.0 0.02 0.02) = 0.034% HN VAL 114 - HB2 ASP- 30 3.571% * 0.0342% (0.32 1.0 0.02 0.02) = 0.034% HN LEU 71 - HB2 ASP- 30 3.571% * 0.0260% (0.24 1.0 0.02 1.61) = 0.026% HN LEU 71 - HB2 ASP- 63 3.571% * 0.0260% (0.24 1.0 0.02 5.02) = 0.026% HN ASP- 30 - HB3 PHE 16 3.571% * 0.0181% (0.17 1.0 0.02 0.02) = 0.018% HN ASP- 54 - HB3 PHE 16 3.571% * 0.0158% (0.15 1.0 0.02 0.15) = 0.016% HN THR 106 - HB2 ASP- 63 3.571% * 0.0134% (0.13 1.0 0.02 0.02) = 0.013% HN THR 106 - HB2 ASP- 70 3.571% * 0.0134% (0.13 1.0 0.02 0.02) = 0.013% HN THR 106 - HB2 ASP- 30 3.571% * 0.0134% (0.13 1.0 0.02 0.02) = 0.013% HN PHE 91 - HB3 PHE 16 3.571% * 0.0125% (0.12 1.0 0.02 0.43) = 0.012% HN LEU 35 - HB3 PHE 16 3.571% * 0.0110% (0.10 1.0 0.02 0.16) = 0.011% HN VAL 114 - HB3 PHE 16 3.571% * 0.0081% (0.08 1.0 0.02 0.02) = 0.008% HN LEU 71 - HB3 PHE 16 3.571% * 0.0062% (0.06 1.0 0.02 0.88) = 0.006% HN THR 106 - HB3 PHE 16 3.571% * 0.0032% (0.03 1.0 0.02 0.02) = 0.003% Peak 1650 (8.23, 2.91, 40.25 ppm): 24 chemical-shift based assignments, quality = 0.201, support = 4.07, residual support = 37.5: O HN ASP- 70 - HB2 ASP- 70 4.167% * 83.6236% (0.18 10.0 4.80 44.57) = 83.624% kept HN ASP- 52 - HB2 ASP- 70 4.167% * 4.0018% (0.60 1.0 0.29 0.02) = 4.002% kept HN ASP- 90 - HB2 ASP- 70 4.167% * 3.3724% (0.32 1.0 0.45 0.02) = 3.372% kept HN ASP- 70 - HB2 ASP- 30 4.167% * 3.3234% (0.18 1.0 0.79 7.83) = 3.323% kept HN ASP- 52 - HB2 ASP- 30 4.167% * 1.8856% (0.60 1.0 0.13 0.02) = 1.886% kept HN ASP- 70 - HB2 ASP- 63 4.167% * 0.8545% (0.18 1.0 0.20 0.50) = 0.854% HN THR 111 - HB2 ASP- 63 4.167% * 0.3324% (0.71 1.0 0.02 0.02) = 0.332% HN THR 111 - HB2 ASP- 30 4.167% * 0.3324% (0.71 1.0 0.02 0.02) = 0.332% HN THR 111 - HB2 ASP- 70 4.167% * 0.3324% (0.71 1.0 0.02 0.02) = 0.332% HN ASP- 52 - HB2 ASP- 63 4.167% * 0.2801% (0.60 1.0 0.02 0.02) = 0.280% HN ASP- 93 - HB2 ASP- 30 4.167% * 0.2435% (0.52 1.0 0.02 0.02) = 0.244% HN ASP- 93 - HB2 ASP- 63 4.167% * 0.2435% (0.52 1.0 0.02 0.02) = 0.244% HN ASP- 93 - HB2 ASP- 70 4.167% * 0.2435% (0.52 1.0 0.02 0.02) = 0.244% HN ASP- 90 - HB2 ASP- 63 4.167% * 0.1504% (0.32 1.0 0.02 0.02) = 0.150% HN ASP- 90 - HB2 ASP- 30 4.167% * 0.1504% (0.32 1.0 0.02 0.02) = 0.150% HN ARG+ 115 - HB2 ASP- 30 4.167% * 0.1144% (0.24 1.0 0.02 0.02) = 0.114% HN ARG+ 115 - HB2 ASP- 70 4.167% * 0.1144% (0.24 1.0 0.02 0.02) = 0.114% HN ARG+ 115 - HB2 ASP- 63 4.167% * 0.1144% (0.24 1.0 0.02 0.02) = 0.114% HN THR 111 - HB3 PHE 16 4.167% * 0.0792% (0.17 1.0 0.02 0.02) = 0.079% HN ASP- 52 - HB3 PHE 16 4.167% * 0.0667% (0.14 1.0 0.02 0.02) = 0.067% HN ASP- 93 - HB3 PHE 16 4.167% * 0.0580% (0.12 1.0 0.02 0.02) = 0.058% HN ASP- 90 - HB3 PHE 16 4.167% * 0.0358% (0.08 1.0 0.02 4.07) = 0.036% HN ARG+ 115 - HB3 PHE 16 4.167% * 0.0273% (0.06 1.0 0.02 0.02) = 0.027% HN ASP- 70 - HB3 PHE 16 4.167% * 0.0199% (0.04 1.0 0.02 0.02) = 0.020% Peak 1651 (8.18, 3.82, 58.69 ppm): 10 chemical-shift based assignments, quality = 0.849, support = 5.63, residual support = 112.6: O HN LEU 31 - HA LEU 31 10.000% * 90.0825% (0.85 10.0 6.19 124.95) = 90.082% kept HN GLY 87 - HA LEU 31 10.000% * 3.6033% (0.90 1.0 0.75 0.94) = 3.603% kept HN GLY 86 - HA LEU 31 10.000% * 2.6867% (0.88 1.0 0.58 0.22) = 2.687% kept HN LYS+ 99 - HA LEU 31 10.000% * 1.5427% (0.96 1.0 0.30 0.02) = 1.543% kept HN MET 96 - HA LEU 31 10.000% * 1.4234% (0.98 1.0 0.27 0.02) = 1.423% kept HN GLY 64 - HA LEU 31 10.000% * 0.4605% (0.88 1.0 0.10 0.02) = 0.461% HN GLY 108 - HA LEU 31 10.000% * 0.1018% (0.96 1.0 0.02 0.02) = 0.102% HN TYR 107 - HA LEU 31 10.000% * 0.0466% (0.44 1.0 0.02 0.02) = 0.047% HN SER 113 - HA LEU 31 10.000% * 0.0321% (0.30 1.0 0.02 0.02) = 0.032% HN ALA 116 - HA LEU 31 10.000% * 0.0206% (0.19 1.0 0.02 0.02) = 0.021% Peak 1652 (8.74, 3.82, 58.69 ppm): 2 chemical-shift based assignments, quality = 0.972, support = 6.79, residual support = 76.1: O HN LYS+ 32 - HA LEU 31 50.000% * 88.6664% (0.98 10.0 7.31 85.36) = 88.666% kept HN LYS+ 20 - HA LEU 31 50.000% * 11.3336% (0.92 1.0 2.70 3.64) = 11.334% kept Peak 1653 (8.18, 2.06, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.278, support = 5.59, residual support = 112.8: O HN LEU 31 - HB2 LEU 31 10.000% * 90.2807% (0.28 10.0 6.14 124.95) = 90.281% kept HN GLY 87 - HB2 LEU 31 10.000% * 3.6299% (0.30 1.0 0.76 0.94) = 3.630% kept HN GLY 86 - HB2 LEU 31 10.000% * 2.7070% (0.29 1.0 0.58 0.22) = 2.707% kept HN LYS+ 99 - HB2 LEU 31 10.000% * 1.4144% (0.31 1.0 0.28 0.02) = 1.414% kept HN MET 96 - HB2 LEU 31 10.000% * 1.3050% (0.32 1.0 0.25 0.02) = 1.305% kept HN GLY 64 - HB2 LEU 31 10.000% * 0.4615% (0.29 1.0 0.10 0.02) = 0.462% HN GLY 108 - HB2 LEU 31 10.000% * 0.1020% (0.31 1.0 0.02 0.02) = 0.102% HN TYR 107 - HB2 LEU 31 10.000% * 0.0467% (0.14 1.0 0.02 0.02) = 0.047% HN SER 113 - HB2 LEU 31 10.000% * 0.0321% (0.10 1.0 0.02 0.02) = 0.032% HN ALA 116 - HB2 LEU 31 10.000% * 0.0206% (0.06 1.0 0.02 0.02) = 0.021% Peak 1654 (8.73, 2.06, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.277, support = 6.06, residual support = 65.0: HN LYS+ 32 - HB2 LEU 31 50.000% * 75.0635% (0.27 7.37 85.36) = 75.063% kept HN LYS+ 20 - HB2 LEU 31 50.000% * 24.9365% (0.31 2.12 3.64) = 24.937% kept Peak 1655 (8.17, 1.29, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.167, support = 5.48, residual support = 115.8: O HN LEU 31 - HB3 LEU 31 10.000% * 92.6728% (0.17 10.0 5.87 124.95) = 92.673% kept HN GLY 87 - HB3 LEU 31 10.000% * 3.5118% (0.19 1.0 0.66 0.94) = 3.512% kept HN GLY 86 - HB3 LEU 31 10.000% * 2.5036% (0.18 1.0 0.50 0.22) = 2.504% kept HN GLY 64 - HB3 LEU 31 10.000% * 0.4931% (0.18 1.0 0.10 0.02) = 0.493% HN LYS+ 99 - HB3 LEU 31 10.000% * 0.1626% (0.30 1.0 0.02 0.02) = 0.163% HN GLY 108 - HB3 LEU 31 10.000% * 0.1626% (0.30 1.0 0.02 0.02) = 0.163% HN MET 96 - HB3 LEU 31 10.000% * 0.1528% (0.28 1.0 0.02 0.02) = 0.153% HN TYR 107 - HB3 LEU 31 10.000% * 0.1410% (0.26 1.0 0.02 0.02) = 0.141% HN SER 113 - HB3 LEU 31 10.000% * 0.1139% (0.21 1.0 0.02 0.02) = 0.114% HN ALA 116 - HB3 LEU 31 10.000% * 0.0857% (0.16 1.0 0.02 0.02) = 0.086% Peak 1656 (8.73, 1.29, 40.90 ppm): 2 chemical-shift based assignments, quality = 0.276, support = 6.45, residual support = 67.5: HN LYS+ 32 - HB3 LEU 31 50.000% * 78.1479% (0.27 7.73 85.36) = 78.148% kept HN LYS+ 20 - HB3 LEU 31 50.000% * 21.8521% (0.31 1.87 3.64) = 21.852% kept Peak 1657 (8.18, 1.26, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.369, support = 2.38, residual support = 19.9: HN LEU 31 - HG LEU 50 10.000% * 54.3401% (0.36 3.56 36.31) = 54.340% kept HN GLY 87 - HG LEU 50 10.000% * 23.7685% (0.38 1.46 0.52) = 23.769% kept HN GLY 86 - HG LEU 50 10.000% * 10.9888% (0.37 0.70 0.13) = 10.989% kept HN MET 96 - HG LEU 50 10.000% * 3.3882% (0.41 0.19 0.02) = 3.388% kept HN GLY 108 - HG LEU 50 10.000% * 3.0030% (0.41 0.17 0.02) = 3.003% kept HN GLY 64 - HG LEU 50 10.000% * 2.6945% (0.37 0.17 0.02) = 2.695% kept HN LYS+ 99 - HG LEU 50 10.000% * 1.4810% (0.41 0.09 0.02) = 1.481% kept HN TYR 107 - HG LEU 50 10.000% * 0.1577% (0.19 0.02 0.02) = 0.158% HN SER 113 - HG LEU 50 10.000% * 0.1086% (0.13 0.02 0.02) = 0.109% HN ALA 116 - HG LEU 50 10.000% * 0.0696% (0.08 0.02 0.02) = 0.070% Peak 1658 (8.73, 1.26, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.352, support = 4.04, residual support = 3.96: HN LYS+ 32 - HG LEU 50 50.000% * 89.2039% (0.35 4.47 4.39) = 89.204% kept HN LYS+ 20 - HG LEU 50 50.000% * 10.7961% (0.40 0.47 0.44) = 10.796% kept Peak 1659 (3.94, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1660 (8.18, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1661 (8.74, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1662 (3.93, 0.33, 23.43 ppm): 7 chemical-shift based assignments, quality = 0.711, support = 1.49, residual support = 0.786: HA GLU- 36 - QD2 LEU 31 14.286% * 29.4481% (0.73 1.96 0.56) = 29.448% kept QA GLY 87 - QD2 LEU 31 14.286% * 22.5045% (0.69 1.58 0.94) = 22.505% kept HD3 PRO 23 - QD2 LEU 31 14.286% * 22.3508% (0.73 1.49 0.37) = 22.351% kept QA GLY 86 - QD2 LEU 31 14.286% * 13.7325% (0.97 0.69 0.22) = 13.733% kept HA LEU 28 - QD2 LEU 31 14.286% * 7.7390% (0.25 1.50 3.32) = 7.739% kept HA2 GLY 76 - QD2 LEU 31 14.286% * 4.1100% (0.69 0.29 0.97) = 4.110% kept HB3 SER 27 - QD2 LEU 31 14.286% * 0.1151% (0.28 0.02 0.02) = 0.115% Peak 1663 (6.50, 0.33, 23.43 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 0.847, residual support = 4.93: T QE TYR 22 - QD2 LEU 31 100.000% *100.0000% (0.99 10.00 0.85 4.93) = 100.000% kept Peak 1664 (6.93, 0.33, 23.43 ppm): 4 chemical-shift based assignments, quality = 0.873, support = 1.53, residual support = 6.18: QD TYR 22 - QD2 LEU 31 25.000% * 53.3147% (0.92 2.00 4.93) = 53.315% kept QD TYR 77 - QD2 LEU 31 25.000% * 24.3917% (0.80 1.06 13.42) = 24.392% kept HD22 ASN 88 - QD2 LEU 31 25.000% * 22.2046% (0.84 0.92 1.24) = 22.205% kept HN GLY 59 - QD2 LEU 31 25.000% * 0.0890% (0.15 0.02 0.02) = 0.089% Peak 1665 (7.74, 0.33, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.981, support = 4.06, residual support = 7.9: HN LYS+ 34 - QD2 LEU 31 50.000% * 98.4744% (0.99 4.12 8.02) = 98.474% kept HN THR 42 - QD2 LEU 31 50.000% * 1.5256% (0.34 0.19 0.02) = 1.526% kept Peak 1666 (8.06, 0.33, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.893, support = 4.4, residual support = 8.04: HN ASP- 30 - QD2 LEU 31 16.667% * 47.6072% (0.87 5.31 9.97) = 47.607% kept HN LEU 35 - QD2 LEU 31 16.667% * 41.5754% (0.92 4.36 7.93) = 41.575% kept HN PHE 91 - QD2 LEU 31 16.667% * 6.7281% (0.97 0.67 0.02) = 6.728% kept HN VAL 114 - QD2 LEU 31 16.667% * 3.9101% (0.80 0.47 0.02) = 3.910% kept HN ASP- 54 - QD2 LEU 31 16.667% * 0.1087% (0.53 0.02 0.02) = 0.109% HN LYS+ 92 - QD2 LEU 31 16.667% * 0.0705% (0.34 0.02 0.02) = 0.071% Peak 1667 (8.18, 0.33, 23.43 ppm): 10 chemical-shift based assignments, quality = 0.87, support = 4.98, residual support = 87.5: HN LEU 31 - QD2 LEU 31 10.000% * 69.8854% (0.87 6.60 124.95) = 69.885% kept HN GLY 87 - QD2 LEU 31 10.000% * 17.1514% (0.92 1.52 0.94) = 17.151% kept HN GLY 86 - QD2 LEU 31 10.000% * 10.7132% (0.90 0.98 0.22) = 10.713% kept HN GLY 64 - QD2 LEU 31 10.000% * 1.0827% (0.90 0.10 0.02) = 1.083% kept HN SER 113 - QD2 LEU 31 10.000% * 0.2873% (0.31 0.08 0.02) = 0.287% HN MET 96 - QD2 LEU 31 10.000% * 0.2436% (1.00 0.02 0.02) = 0.244% HN GLY 108 - QD2 LEU 31 10.000% * 0.2393% (0.98 0.02 0.02) = 0.239% HN LYS+ 99 - QD2 LEU 31 10.000% * 0.2393% (0.98 0.02 0.02) = 0.239% HN TYR 107 - QD2 LEU 31 10.000% * 0.1095% (0.45 0.02 0.02) = 0.109% HN ALA 116 - QD2 LEU 31 10.000% * 0.0483% (0.20 0.02 0.02) = 0.048% Peak 1668 (8.74, 0.33, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.988, support = 6.71, residual support = 67.9: HN LYS+ 32 - QD2 LEU 31 50.000% * 78.6608% (1.00 7.91 85.36) = 78.661% kept HN LYS+ 20 - QD2 LEU 31 50.000% * 21.3392% (0.95 2.27 3.64) = 21.339% kept Peak 1669 (1.82, 0.33, 23.43 ppm): 7 chemical-shift based assignments, quality = 0.779, support = 3.34, residual support = 30.8: HG2 LYS+ 32 - QD2 LEU 31 14.286% * 27.6034% (0.57 5.31 85.36) = 27.603% kept HG LEU 35 - QD2 LEU 31 14.286% * 27.1150% (0.95 3.12 7.93) = 27.115% kept HB2 LEU 35 - QD2 LEU 31 14.286% * 26.2324% (0.95 3.02 7.93) = 26.232% kept HB2 LEU 50 - QD2 LEU 31 14.286% * 7.6778% (0.45 1.87 36.31) = 7.678% kept HB3 MET 46 - QD2 LEU 31 14.286% * 7.3548% (1.00 0.80 3.01) = 7.355% kept HB3 LYS+ 58 - QD2 LEU 31 14.286% * 2.2093% (0.29 0.83 0.02) = 2.209% kept QG2 THR 10 - QD2 LEU 31 14.286% * 1.8073% (0.19 1.06 0.02) = 1.807% kept Peak 1670 (1.82, 0.66, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1671 (3.94, 1.26, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.348, support = 0.415, residual support = 0.388: QA GLY 87 - HG LEU 50 16.667% * 38.0365% (0.39 0.51 0.52) = 38.037% kept HA GLU- 36 - HG LEU 50 16.667% * 29.7137% (0.40 0.39 0.44) = 29.714% kept QA GLY 86 - HG LEU 50 16.667% * 21.1333% (0.30 0.37 0.13) = 21.133% kept HD3 PRO 23 - HG LEU 50 16.667% * 9.6878% (0.17 0.30 0.33) = 9.688% kept HA LEU 28 - HG LEU 50 16.667% * 0.8339% (0.22 0.02 0.02) = 0.834% HA2 GLY 76 - HG LEU 50 16.667% * 0.5949% (0.16 0.02 0.02) = 0.595% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1672 (1.84, 3.61, 61.28 ppm): 13 chemical-shift based assignments, quality = 0.7, support = 4.79, residual support = 92.7: O T QB LYS+ 32 - HA LYS+ 32 7.692% * 42.0060% (0.87 10.0 10.00 4.72 112.90) = 42.006% kept O T HG2 LYS+ 32 - HA LYS+ 32 7.692% * 35.7952% (0.74 10.0 10.00 5.41 112.90) = 35.795% kept T HB2 LEU 35 - HA LYS+ 32 7.692% * 15.9769% (0.33 1.0 10.00 3.83 23.77) = 15.977% kept HG LEU 35 - HA LYS+ 32 7.692% * 4.5322% (0.33 1.0 1.00 5.67 23.77) = 4.532% kept HB2 LYS+ 58 - HA LYS+ 32 7.692% * 0.7131% (0.51 1.0 1.00 0.58 0.70) = 0.713% QG2 THR 10 - HA LYS+ 32 7.692% * 0.4450% (0.14 1.0 1.00 1.30 0.76) = 0.445% T HG3 PRO 17 - HA LYS+ 32 7.692% * 0.4063% (0.84 1.0 10.00 0.02 4.70) = 0.406% HB VAL 82 - HA LYS+ 32 7.692% * 0.0420% (0.87 1.0 1.00 0.02 0.02) = 0.042% HB2 LEU 50 - HA LYS+ 32 7.692% * 0.0406% (0.84 1.0 1.00 0.02 4.39) = 0.041% QB GLU- 60 - HA LYS+ 32 7.692% * 0.0130% (0.27 1.0 1.00 0.02 0.02) = 0.013% HB2 LYS+ 69 - HA LYS+ 32 7.692% * 0.0117% (0.24 1.0 1.00 0.02 0.57) = 0.012% HB3 MET 46 - HA LYS+ 32 7.692% * 0.0093% (0.19 1.0 1.00 0.02 1.12) = 0.009% HB3 LYS+ 58 - HA LYS+ 32 7.692% * 0.0087% (0.18 1.0 1.00 0.02 0.70) = 0.009% Peak 1673 (1.33, 3.61, 61.28 ppm): 10 chemical-shift based assignments, quality = 0.848, support = 2.41, residual support = 15.6: HB3 LEU 35 - HA LYS+ 32 10.000% * 62.4941% (0.90 3.29 23.77) = 62.494% kept QG2 THR 10 - HA LYS+ 32 10.000% * 23.6550% (0.86 1.30 0.76) = 23.655% kept HG2 LYS+ 20 - HA LYS+ 32 10.000% * 7.3616% (0.92 0.38 7.51) = 7.362% kept HB3 LYS+ 21 - HA LYS+ 32 10.000% * 4.3331% (0.40 0.51 0.87) = 4.333% kept HB2 LYS+ 20 - HA LYS+ 32 10.000% * 0.9331% (0.55 0.08 7.51) = 0.933% HG3 LYS+ 58 - HA LYS+ 32 10.000% * 0.4039% (0.95 0.02 0.70) = 0.404% QG LYS+ 120 - HA LYS+ 32 10.000% * 0.3804% (0.90 0.02 0.02) = 0.380% HB3 LEU 28 - HA LYS+ 32 10.000% * 0.2333% (0.55 0.02 3.68) = 0.233% QG LYS+ 109 - HA LYS+ 32 10.000% * 0.1028% (0.24 0.02 0.02) = 0.103% HG3 ARG+ 47 - HA LYS+ 32 10.000% * 0.1028% (0.24 0.02 0.02) = 0.103% Peak 1674 (1.08, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.523, support = 4.88, residual support = 103.5: O T HG3 LYS+ 32 - HA LYS+ 32 14.286% * 91.5323% (0.55 10.0 10.00 5.23 112.90) = 91.532% kept QD2 LEU 71 - HA LYS+ 32 14.286% * 3.1936% (0.27 1.0 1.00 1.42 0.77) = 3.194% kept QG2 THR 10 - HA LYS+ 32 14.286% * 2.5446% (0.23 1.0 1.00 1.30 0.76) = 2.545% kept HG3 LYS+ 20 - HA LYS+ 32 14.286% * 1.8475% (0.24 1.0 1.00 0.92 7.51) = 1.848% kept HB3 LEU 50 - HA LYS+ 32 14.286% * 0.4263% (0.27 1.0 1.00 0.19 4.39) = 0.426% QG2 THR 11 - HA LYS+ 32 14.286% * 0.3263% (0.33 1.0 1.00 0.12 0.02) = 0.326% QB ALA 81 - HA LYS+ 32 14.286% * 0.1295% (0.78 1.0 1.00 0.02 0.14) = 0.129% Peak 1675 (0.62, 3.61, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.473, support = 2.6, residual support = 22.9: QD1 LEU 35 - HA LYS+ 32 33.333% * 96.3054% (0.47 2.70 23.77) = 96.305% kept QD2 LEU 68 - HA LYS+ 32 33.333% * 2.3078% (0.22 0.14 0.02) = 2.308% kept QB ALA 24 - HA LYS+ 32 33.333% * 1.3869% (0.92 0.02 0.02) = 1.387% kept Peak 1676 (0.97, 3.61, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.887, support = 0.344, residual support = 0.158: QG2 VAL 43 - HA LYS+ 32 20.000% * 58.8466% (0.96 0.38 0.02) = 58.847% kept QG2 THR 41 - HA LYS+ 32 20.000% * 39.4481% (0.81 0.30 0.37) = 39.448% kept HG LEU 57 - HA LYS+ 32 20.000% * 0.6157% (0.19 0.02 0.02) = 0.616% HG3 ARG+ 74 - HA LYS+ 32 20.000% * 0.5448% (0.17 0.02 0.02) = 0.545% QG1 VAL 43 - HA LYS+ 32 20.000% * 0.5448% (0.17 0.02 0.02) = 0.545% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1677 (3.59, 1.85, 32.48 ppm): 4 chemical-shift based assignments, quality = 0.634, support = 4.2, residual support = 97.1: O T HA LYS+ 32 - QB LYS+ 32 25.000% * 85.8254% (0.60 10.0 10.00 4.72 112.90) = 85.825% kept HA ALA 24 - QB LYS+ 32 25.000% * 6.9841% (0.99 1.0 1.00 0.99 0.02) = 6.984% kept HD3 PRO 17 - QB LYS+ 32 25.000% * 3.9596% (0.97 1.0 1.00 0.57 4.70) = 3.960% kept HA2 GLY 25 - QB LYS+ 32 25.000% * 3.2309% (0.28 1.0 1.00 1.64 0.25) = 3.231% kept Peak 1678 (3.60, 1.83, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.859, support = 3.39, residual support = 55.6: T HD3 PRO 17 - HG2 LYS+ 32 25.000% * 50.0073% (0.97 1.0 10.00 1.62 4.70) = 50.007% kept O T HA LYS+ 32 - HG2 LYS+ 32 25.000% * 47.1602% (0.74 10.0 10.00 5.41 112.90) = 47.160% kept HA ALA 24 - HG2 LYS+ 32 25.000% * 2.8216% (0.95 1.0 1.00 0.93 0.02) = 2.822% kept HA2 GLY 25 - HG2 LYS+ 32 25.000% * 0.0108% (0.17 1.0 1.00 0.02 0.25) = 0.011% Peak 1679 (1.84, 1.10, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.785, support = 4.06, residual support = 99.5: O T HG2 LYS+ 32 - HG3 LYS+ 32 9.091% * 54.3508% (0.96 10.0 10.00 4.79 112.90) = 54.351% kept O QB LYS+ 32 - HG3 LYS+ 32 9.091% * 31.0457% (0.55 10.0 1.00 4.40 112.90) = 31.046% kept T HG LEU 35 - HG3 LYS+ 32 9.091% * 11.4522% (0.66 1.0 10.00 0.61 23.77) = 11.452% kept HB2 LEU 35 - HG3 LYS+ 32 9.091% * 1.6404% (0.66 1.0 1.00 0.87 23.77) = 1.640% kept HB3 MET 46 - HG3 LYS+ 32 9.091% * 1.3635% (0.47 1.0 1.00 1.02 1.12) = 1.364% kept HB2 LEU 50 - HG3 LYS+ 32 9.091% * 0.0547% (0.97 1.0 1.00 0.02 4.39) = 0.055% HB VAL 82 - HG3 LYS+ 32 9.091% * 0.0310% (0.55 1.0 1.00 0.02 0.02) = 0.031% HG3 PRO 17 - HG3 LYS+ 32 9.091% * 0.0289% (0.51 1.0 1.00 0.02 4.70) = 0.029% HB2 LYS+ 58 - HG3 LYS+ 32 9.091% * 0.0122% (0.22 1.0 1.00 0.02 0.70) = 0.012% HB3 LYS+ 58 - HG3 LYS+ 32 9.091% * 0.0119% (0.21 1.0 1.00 0.02 0.70) = 0.012% QG2 THR 10 - HG3 LYS+ 32 9.091% * 0.0087% (0.15 1.0 1.00 0.02 0.76) = 0.009% Peak 1680 (3.60, 1.10, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.795, support = 3.99, residual support = 83.6: O T HA LYS+ 32 - HG3 LYS+ 32 25.000% * 73.8773% (0.74 10.0 10.00 5.23 112.90) = 73.877% kept T HA ALA 24 - HG3 LYS+ 32 25.000% * 22.9073% (0.95 1.0 10.00 0.48 0.02) = 22.907% kept HD3 PRO 17 - HG3 LYS+ 32 25.000% * 3.1985% (0.97 1.0 1.00 0.66 4.70) = 3.198% kept HA2 GLY 25 - HG3 LYS+ 32 25.000% * 0.0169% (0.17 1.0 1.00 0.02 0.25) = 0.017% Peak 1681 (2.61, 1.51, 29.90 ppm): 30 chemical-shift based assignments, quality = 0.433, support = 2.7, residual support = 90.7: O HE2 LYS+ 32 - QD LYS+ 32 3.333% * 79.4459% (0.41 10.0 3.14 112.90) = 79.446% kept HB3 ASP- 6 - QD LYS+ 21 3.333% * 8.3665% (0.55 1.0 1.57 10.62) = 8.366% kept HB3 TYR 5 - QD LYS+ 21 3.333% * 3.2201% (0.17 1.0 2.01 1.81) = 3.220% kept HB3 ASP- 6 - QD LYS+ 32 3.333% * 2.4319% (0.92 1.0 0.27 0.02) = 2.432% kept QE LYS+ 99 - QD LYS+ 32 3.333% * 1.7641% (0.94 1.0 0.19 0.18) = 1.764% kept HB3 ASP- 70 - QD LYS+ 32 3.333% * 1.3742% (0.49 1.0 0.29 1.86) = 1.374% kept QB ASN 29 - QD LYS+ 32 3.333% * 1.0571% (0.96 1.0 0.11 2.53) = 1.057% kept QE LYS+ 99 - QD LYS+ 21 3.333% * 0.9096% (0.56 1.0 0.17 0.02) = 0.910% QB MET 102 - QD LYS+ 32 3.333% * 0.3504% (0.45 1.0 0.08 0.02) = 0.350% HB3 ASP- 75 - QD LYS+ 32 3.333% * 0.1327% (0.69 1.0 0.02 0.02) = 0.133% QB ASN 29 - QD LYS+ 21 3.333% * 0.1114% (0.58 1.0 0.02 0.02) = 0.111% HB3 HIS 80 - QD LYS+ 32 3.333% * 0.0941% (0.49 1.0 0.02 0.02) = 0.094% HB3 ASP- 93 - QD LYS+ 32 3.333% * 0.0794% (0.41 1.0 0.02 0.02) = 0.079% HB3 ASP- 75 - QD LYS+ 21 3.333% * 0.0793% (0.41 1.0 0.02 0.11) = 0.079% HB3 HIS 80 - QD LYS+ 21 3.333% * 0.0562% (0.29 1.0 0.02 0.02) = 0.056% HB3 ASP- 70 - QD LYS+ 21 3.333% * 0.0562% (0.29 1.0 0.02 0.02) = 0.056% HB3 TYR 5 - QD LYS+ 32 3.333% * 0.0537% (0.28 1.0 0.02 1.53) = 0.054% QB MET 102 - QD LYS+ 21 3.333% * 0.0518% (0.27 1.0 0.02 0.02) = 0.052% HE2 LYS+ 32 - QD LYS+ 21 3.333% * 0.0475% (0.25 1.0 0.02 0.87) = 0.047% HB3 ASP- 93 - QD LYS+ 21 3.333% * 0.0475% (0.25 1.0 0.02 0.02) = 0.047% QB ASN 29 - QD LYS+ 118 3.333% * 0.0432% (0.22 1.0 0.02 0.02) = 0.043% QE LYS+ 99 - QD LYS+ 118 3.333% * 0.0423% (0.22 1.0 0.02 0.02) = 0.042% HB3 ASP- 6 - QD LYS+ 118 3.333% * 0.0413% (0.21 1.0 0.02 0.02) = 0.041% HB3 ASP- 75 - QD LYS+ 118 3.333% * 0.0307% (0.16 1.0 0.02 0.02) = 0.031% HB3 ASP- 70 - QD LYS+ 118 3.333% * 0.0218% (0.11 1.0 0.02 0.02) = 0.022% HB3 HIS 80 - QD LYS+ 118 3.333% * 0.0218% (0.11 1.0 0.02 0.02) = 0.022% QB MET 102 - QD LYS+ 118 3.333% * 0.0201% (0.10 1.0 0.02 0.02) = 0.020% HE2 LYS+ 32 - QD LYS+ 118 3.333% * 0.0184% (0.09 1.0 0.02 0.02) = 0.018% HB3 ASP- 93 - QD LYS+ 118 3.333% * 0.0184% (0.09 1.0 0.02 0.02) = 0.018% HB3 TYR 5 - QD LYS+ 118 3.333% * 0.0124% (0.06 1.0 0.02 0.02) = 0.012% Peak 1682 (2.63, 3.61, 61.28 ppm): 9 chemical-shift based assignments, quality = 0.838, support = 3.97, residual support = 73.9: HE2 LYS+ 32 - HA LYS+ 32 11.111% * 65.0325% (0.87 5.38 112.90) = 65.032% kept HB3 ASP- 70 - HA LYS+ 32 11.111% * 22.7489% (0.92 1.79 1.86) = 22.749% kept QE LYS+ 99 - HA LYS+ 32 11.111% * 4.4031% (0.47 0.67 0.18) = 4.403% kept QB ASN 29 - HA LYS+ 32 11.111% * 3.3984% (0.51 0.48 2.53) = 3.398% kept HB3 ASP- 6 - HA LYS+ 32 11.111% * 2.9878% (0.44 0.49 0.02) = 2.988% kept QB MET 102 - HA LYS+ 32 11.111% * 1.2529% (0.90 0.10 0.02) = 1.253% kept QB ASP- 105 - HA LYS+ 32 11.111% * 0.0749% (0.27 0.02 0.02) = 0.075% HB3 ASP- 75 - HA LYS+ 32 11.111% * 0.0600% (0.22 0.02 0.02) = 0.060% QB ASP- 112 - HA LYS+ 32 11.111% * 0.0416% (0.15 0.02 0.02) = 0.042% Peak 1683 (2.98, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.908, support = 4.38, residual support = 90.8: HE3 LYS+ 32 - HA LYS+ 32 14.286% * 80.1929% (0.94 5.25 112.90) = 80.193% kept HB3 PHE 91 - HA LYS+ 32 14.286% * 14.9435% (0.92 1.00 1.14) = 14.943% kept HG2 MET 26 - HA LYS+ 32 14.286% * 2.4833% (0.19 0.79 2.18) = 2.483% kept HB2 ASP- 52 - HA LYS+ 32 14.286% * 1.1766% (0.71 0.10 0.02) = 1.177% kept HD3 ARG+ 47 - HA LYS+ 32 14.286% * 1.0452% (0.51 0.13 0.02) = 1.045% kept HB2 ASP- 55 - HA LYS+ 32 14.286% * 0.0880% (0.27 0.02 0.02) = 0.088% HB2 TYR 100 - HA LYS+ 32 14.286% * 0.0705% (0.22 0.02 0.02) = 0.070% Peak 1684 (2.63, 1.83, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.929, support = 4.67, residual support = 104.2: O HE2 LYS+ 32 - HG2 LYS+ 32 11.111% * 92.1744% (0.95 10.0 4.98 112.90) = 92.174% kept QB ASN 29 - HG2 LYS+ 32 11.111% * 3.2320% (0.36 1.0 1.83 2.53) = 3.232% kept HB3 ASP- 70 - HG2 LYS+ 32 11.111% * 2.3076% (0.97 1.0 0.49 1.86) = 2.308% kept QB MET 102 - HG2 LYS+ 32 11.111% * 2.1500% (0.96 1.0 0.46 0.02) = 2.150% kept QB ASP- 105 - HG2 LYS+ 32 11.111% * 0.0387% (0.40 1.0 0.02 0.02) = 0.039% QE LYS+ 99 - HG2 LYS+ 32 11.111% * 0.0321% (0.33 1.0 0.02 0.18) = 0.032% HB3 ASP- 6 - HG2 LYS+ 32 11.111% * 0.0290% (0.30 1.0 0.02 0.02) = 0.029% QB ASP- 112 - HG2 LYS+ 32 11.111% * 0.0234% (0.24 1.0 0.02 0.02) = 0.023% HB3 ASP- 75 - HG2 LYS+ 32 11.111% * 0.0127% (0.13 1.0 0.02 0.02) = 0.013% Peak 1685 (2.63, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.863, support = 4.92, residual support = 98.7: O HE2 LYS+ 32 - HG3 LYS+ 32 11.111% * 87.1843% (0.87 10.0 5.42 112.90) = 87.184% kept HB3 ASP- 70 - HG3 LYS+ 32 11.111% * 8.7272% (0.92 1.0 1.90 1.86) = 8.727% kept QB ASN 29 - HG3 LYS+ 32 11.111% * 2.3901% (0.51 1.0 0.93 2.53) = 2.390% kept QB MET 102 - HG3 LYS+ 32 11.111% * 1.5438% (0.89 1.0 0.34 0.02) = 1.544% kept QE LYS+ 99 - HG3 LYS+ 32 11.111% * 0.0473% (0.47 1.0 0.02 0.18) = 0.047% HB3 ASP- 6 - HG3 LYS+ 32 11.111% * 0.0436% (0.43 1.0 0.02 0.02) = 0.044% QB ASP- 105 - HG3 LYS+ 32 11.111% * 0.0270% (0.27 1.0 0.02 0.02) = 0.027% HB3 ASP- 75 - HG3 LYS+ 32 11.111% * 0.0216% (0.22 1.0 0.02 0.02) = 0.022% QB ASP- 112 - HG3 LYS+ 32 11.111% * 0.0150% (0.15 1.0 0.02 0.02) = 0.015% Peak 1686 (2.98, 1.10, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.951, support = 4.91, residual support = 108.4: O HE3 LYS+ 32 - HG3 LYS+ 32 16.667% * 95.9638% (0.97 10.0 5.09 112.90) = 95.964% kept HB3 PHE 91 - HG3 LYS+ 32 16.667% * 3.1057% (0.78 1.0 0.81 1.14) = 3.106% kept HB2 ASP- 52 - HG3 LYS+ 32 16.667% * 0.4414% (0.87 1.0 0.10 0.02) = 0.441% HD3 ARG+ 47 - HG3 LYS+ 32 16.667% * 0.4382% (0.70 1.0 0.13 0.02) = 0.438% HB2 TYR 100 - HG3 LYS+ 32 16.667% * 0.0361% (0.36 1.0 0.02 0.02) = 0.036% HB2 ASP- 55 - HG3 LYS+ 32 16.667% * 0.0148% (0.15 1.0 0.02 0.02) = 0.015% Peak 1687 (2.99, 2.63, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.77, support = 4.52, residual support = 102.6: O T HE3 LYS+ 32 - HE2 LYS+ 32 10.000% * 90.8438% (0.80 10.0 10.00 4.90 112.90) = 90.844% kept HD3 ARG+ 47 - HE2 LYS+ 32 10.000% * 4.7819% (0.73 1.0 1.00 1.15 0.02) = 4.782% kept T HE3 LYS+ 32 - QE LYS+ 99 10.000% * 2.4038% (0.13 1.0 10.00 0.32 0.18) = 2.404% kept HB3 PHE 91 - HE2 LYS+ 32 10.000% * 1.3907% (0.55 1.0 1.00 0.45 1.14) = 1.391% kept HB2 ASP- 52 - HE2 LYS+ 32 10.000% * 0.4817% (0.83 1.0 1.00 0.10 0.02) = 0.482% HB2 TYR 100 - HE2 LYS+ 32 10.000% * 0.0505% (0.44 1.0 1.00 0.02 0.02) = 0.051% HB2 ASP- 52 - QE LYS+ 99 10.000% * 0.0155% (0.14 1.0 1.00 0.02 0.02) = 0.015% HD3 ARG+ 47 - QE LYS+ 99 10.000% * 0.0137% (0.12 1.0 1.00 0.02 0.02) = 0.014% HB3 PHE 91 - QE LYS+ 99 10.000% * 0.0102% (0.09 1.0 1.00 0.02 0.02) = 0.010% HB2 TYR 100 - QE LYS+ 99 10.000% * 0.0083% (0.07 1.0 1.00 0.02 2.47) = 0.008% Peak 1688 (2.63, 2.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.832, support = 4.75, residual support = 109.2: O T HE2 LYS+ 32 - HE3 LYS+ 32 12.500% * 96.7248% (0.84 10.0 10.00 4.90 112.90) = 96.725% kept HB3 ASP- 70 - HE3 LYS+ 32 12.500% * 1.9184% (0.81 1.0 1.00 0.41 1.86) = 1.918% kept QB MET 102 - HE3 LYS+ 32 12.500% * 1.0256% (0.83 1.0 1.00 0.21 0.02) = 1.026% kept T QE LYS+ 99 - HE3 LYS+ 32 12.500% * 0.1931% (0.17 1.0 10.00 0.02 0.18) = 0.193% QB ASP- 105 - HE3 LYS+ 32 12.500% * 0.0592% (0.51 1.0 1.00 0.02 0.02) = 0.059% QB ASP- 112 - HE3 LYS+ 32 12.500% * 0.0401% (0.35 1.0 1.00 0.02 0.02) = 0.040% QB ASN 29 - HE3 LYS+ 32 12.500% * 0.0217% (0.19 1.0 1.00 0.02 2.53) = 0.022% HB3 ASP- 6 - HE3 LYS+ 32 12.500% * 0.0171% (0.15 1.0 1.00 0.02 0.02) = 0.017% Peak 1689 (3.85, 1.83, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.901, support = 1.95, residual support = 4.5: T HD2 PRO 17 - HG2 LYS+ 32 9.091% * 95.5057% (0.92 10.00 2.02 4.70) = 95.506% kept HB THR 41 - HG2 LYS+ 32 9.091% * 2.3482% (0.55 1.00 0.82 0.37) = 2.348% kept QB SER 103 - HG2 LYS+ 32 9.091% * 1.5757% (0.87 1.00 0.35 0.02) = 1.576% kept HA LEU 68 - HG2 LYS+ 32 9.091% * 0.2788% (0.17 1.00 0.32 0.02) = 0.279% HA1 GLY 64 - HG2 LYS+ 32 9.091% * 0.0733% (0.70 1.00 0.02 0.02) = 0.073% QB SER 95 - HG2 LYS+ 32 9.091% * 0.0572% (0.55 1.00 0.02 0.02) = 0.057% HA VAL 39 - HG2 LYS+ 32 9.091% * 0.0491% (0.47 1.00 0.02 0.02) = 0.049% QB SER 113 - HG2 LYS+ 32 9.091% * 0.0379% (0.36 1.00 0.02 0.02) = 0.038% HA1 GLY 108 - HG2 LYS+ 32 9.091% * 0.0312% (0.30 1.00 0.02 0.02) = 0.031% HB3 SER 67 - HG2 LYS+ 32 9.091% * 0.0252% (0.24 1.00 0.02 0.02) = 0.025% HB3 SER 45 - HG2 LYS+ 32 9.091% * 0.0177% (0.17 1.00 0.02 0.02) = 0.018% Peak 1690 (8.73, 1.85, 32.48 ppm): 2 chemical-shift based assignments, quality = 0.877, support = 6.59, residual support = 99.3: O HN LYS+ 32 - QB LYS+ 32 50.000% * 87.0934% (0.86 10.0 7.18 112.90) = 87.093% kept HN LYS+ 20 - QB LYS+ 32 50.000% * 12.9066% (0.97 1.0 2.62 7.51) = 12.907% kept Peak 1691 (7.68, 1.85, 32.48 ppm): 3 chemical-shift based assignments, quality = 0.856, support = 5.23, residual support = 31.6: HN LYS+ 33 - QB LYS+ 32 33.333% * 81.4869% (0.94 6.07 38.57) = 81.487% kept HN GLY 72 - QB LYS+ 32 33.333% * 12.5336% (0.48 1.81 1.33) = 12.534% kept HN VAL 73 - QB LYS+ 32 33.333% * 5.9794% (0.48 0.87 0.02) = 5.979% kept Peak 1692 (3.85, 3.61, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.892, support = 1.43, residual support = 4.29: T HD2 PRO 17 - HA LYS+ 32 9.091% * 91.0089% (0.92 10.00 1.50 4.70) = 91.009% kept HB THR 41 - HA LYS+ 32 9.091% * 4.0717% (0.55 1.00 1.12 0.37) = 4.072% kept QB SER 103 - HA LYS+ 32 9.091% * 2.6536% (0.87 1.00 0.46 0.02) = 2.654% kept HA1 GLY 64 - HA LYS+ 32 9.091% * 1.4376% (0.71 1.00 0.31 0.02) = 1.438% kept HA LEU 68 - HA LYS+ 32 9.091% * 0.4025% (0.17 1.00 0.36 0.02) = 0.402% QB SER 113 - HA LYS+ 32 9.091% * 0.1972% (0.36 1.00 0.08 0.02) = 0.197% QB SER 95 - HA LYS+ 32 9.091% * 0.0724% (0.55 1.00 0.02 0.02) = 0.072% HA VAL 39 - HA LYS+ 32 9.091% * 0.0622% (0.47 1.00 0.02 0.02) = 0.062% HA1 GLY 108 - HA LYS+ 32 9.091% * 0.0395% (0.30 1.00 0.02 0.02) = 0.039% HB3 SER 67 - HA LYS+ 32 9.091% * 0.0319% (0.24 1.00 0.02 0.02) = 0.032% HB3 SER 45 - HA LYS+ 32 9.091% * 0.0224% (0.17 1.00 0.02 0.02) = 0.022% Peak 1693 (7.68, 3.61, 61.28 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 6.38, residual support = 35.8: O HN LYS+ 33 - HA LYS+ 32 25.000% * 92.6344% (0.71 10.0 6.79 38.57) = 92.634% kept HN VAL 73 - HA LYS+ 32 25.000% * 3.1023% (0.74 1.0 0.64 0.02) = 3.102% kept HN GLY 72 - HA LYS+ 32 25.000% * 2.5781% (0.24 1.0 1.62 1.33) = 2.578% kept HN THR 42 - HA LYS+ 32 25.000% * 1.6851% (0.15 1.0 1.71 0.10) = 1.685% kept Peak 1694 (8.05, 3.61, 61.28 ppm): 7 chemical-shift based assignments, quality = 0.848, support = 5.19, residual support = 15.7: HN LEU 35 - HA LYS+ 32 14.286% * 60.1431% (0.92 7.44 23.77) = 60.143% kept HN PHE 91 - HA LYS+ 32 14.286% * 14.5964% (0.87 1.91 1.14) = 14.596% kept HN ASP- 30 - HA LYS+ 32 14.286% * 11.0330% (0.44 2.88 10.90) = 11.033% kept HN VAL 114 - HA LYS+ 32 14.286% * 7.9904% (0.97 0.94 0.29) = 7.990% kept HN LYS+ 92 - HA LYS+ 32 14.286% * 5.0868% (0.74 0.78 0.02) = 5.087% kept HN ASP- 44 - HA LYS+ 32 14.286% * 1.1204% (0.40 0.32 0.02) = 1.120% kept HN ASP- 54 - HA LYS+ 32 14.286% * 0.0299% (0.17 0.02 0.02) = 0.030% Peak 1695 (8.74, 3.61, 61.28 ppm): 2 chemical-shift based assignments, quality = 0.962, support = 7.11, residual support = 99.8: O HN LYS+ 32 - HA LYS+ 32 50.000% * 87.5662% (0.96 10.0 7.71 112.90) = 87.566% kept HN LYS+ 20 - HA LYS+ 32 50.000% * 12.4338% (0.95 1.0 2.87 7.51) = 12.434% kept Peak 1696 (8.11, 1.85, 32.48 ppm): 7 chemical-shift based assignments, quality = 0.75, support = 0.977, residual support = 0.705: HN GLU- 8 - QB LYS+ 32 14.286% * 49.3863% (0.96 1.08 0.99) = 49.386% kept HN GLY 25 - QB LYS+ 32 14.286% * 29.2397% (0.68 0.90 0.25) = 29.240% kept HN LEU 71 - QB LYS+ 32 14.286% * 18.7066% (0.41 0.96 0.77) = 18.707% kept HN LYS+ 119 - QB LYS+ 32 14.286% * 0.9137% (0.96 0.02 0.02) = 0.914% HN THR 2 - QB LYS+ 32 14.286% * 0.8491% (0.89 0.02 0.02) = 0.849% HN THR 106 - QB LYS+ 32 14.286% * 0.6125% (0.64 0.02 0.02) = 0.612% HN TYR 100 - QB LYS+ 32 14.286% * 0.2922% (0.31 0.02 0.02) = 0.292% Peak 1698 (4.33, 1.10, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.71, support = 0.68, residual support = 1.01: HA ASN 29 - HG3 LYS+ 32 11.111% * 34.3015% (0.78 0.87 2.53) = 34.302% kept HA LYS+ 66 - HG3 LYS+ 32 11.111% * 30.6493% (0.84 0.72 0.10) = 30.649% kept HA ALA 65 - HG3 LYS+ 32 11.111% * 14.7309% (0.40 0.73 0.25) = 14.731% kept HA LYS+ 69 - HG3 LYS+ 32 11.111% * 13.4133% (0.89 0.29 0.57) = 13.413% kept HB2 SER 67 - HG3 LYS+ 32 11.111% * 4.0881% (0.19 0.42 0.02) = 4.088% kept HA ASP- 75 - HG3 LYS+ 32 11.111% * 0.9343% (0.92 0.02 0.02) = 0.934% HA SER 95 - HG3 LYS+ 32 11.111% * 0.7909% (0.78 0.02 0.02) = 0.791% HA ASP- 55 - HG3 LYS+ 32 11.111% * 0.7548% (0.74 0.02 0.02) = 0.755% HA VAL 82 - HG3 LYS+ 32 11.111% * 0.3369% (0.33 0.02 0.02) = 0.337% Peak 1699 (8.74, 1.10, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.957, support = 6.65, residual support = 88.4: HN LYS+ 32 - HG3 LYS+ 32 50.000% * 76.7926% (0.96 7.92 112.90) = 76.793% kept HN LYS+ 20 - HG3 LYS+ 32 50.000% * 23.2074% (0.95 2.42 7.51) = 23.207% kept Peak 1701 (7.71, 1.83, 26.66 ppm): 3 chemical-shift based assignments, quality = 0.463, support = 2.7, residual support = 8.9: HN LYS+ 34 - HG2 LYS+ 32 33.333% * 65.3818% (0.27 3.94 13.57) = 65.382% kept HN THR 42 - HG2 LYS+ 32 33.333% * 22.8035% (0.93 0.40 0.10) = 22.803% kept HN VAL 73 - HG2 LYS+ 32 33.333% * 11.8147% (0.63 0.31 0.02) = 11.815% kept Peak 1702 (8.06, 1.83, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.853, support = 3.0, residual support = 14.6: HN LEU 35 - HG2 LYS+ 32 14.286% * 43.0026% (0.87 3.67 23.77) = 43.003% kept HN ASP- 30 - HG2 LYS+ 32 14.286% * 38.9261% (0.87 3.32 10.90) = 38.926% kept HN PHE 91 - HG2 LYS+ 32 14.286% * 9.2131% (0.92 0.75 1.14) = 9.213% kept HN VAL 114 - HG2 LYS+ 32 14.286% * 7.7376% (0.74 0.77 0.29) = 7.738% kept HN LYS+ 92 - HG2 LYS+ 32 14.286% * 0.9373% (0.30 0.23 0.02) = 0.937% HN ASP- 54 - HG2 LYS+ 32 14.286% * 0.1479% (0.55 0.02 0.02) = 0.148% HN LEU 71 - HG2 LYS+ 32 14.286% * 0.0354% (0.13 0.02 0.77) = 0.035% Peak 1703 (8.72, 1.83, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.688, support = 6.53, residual support = 77.2: HN LYS+ 32 - HG2 LYS+ 32 50.000% * 66.0994% (0.63 8.21 112.90) = 66.099% kept HN LYS+ 20 - HG2 LYS+ 32 50.000% * 33.9006% (0.81 3.26 7.51) = 33.901% kept Peak 1705 (8.73, 2.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.68, support = 5.88, residual support = 84.7: HN LYS+ 32 - HE3 LYS+ 32 50.000% * 73.2058% (0.64 7.23 112.90) = 73.206% kept HN LYS+ 20 - HE3 LYS+ 32 50.000% * 26.7942% (0.78 2.19 7.51) = 26.794% kept Peak 1706 (3.67, 2.63, 42.52 ppm): 4 chemical-shift based assignments, quality = 0.42, support = 0.02, residual support = 0.02: HA2 GLY 59 - HE2 LYS+ 32 25.000% * 50.7327% (0.55 0.02 0.02) = 50.733% kept HA VAL 43 - HE2 LYS+ 32 25.000% * 35.1598% (0.38 0.02 0.02) = 35.160% kept HA2 GLY 59 - QE LYS+ 99 25.000% * 8.3326% (0.09 0.02 0.02) = 8.333% kept HA VAL 43 - QE LYS+ 99 25.000% * 5.7749% (0.06 0.02 0.02) = 5.775% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1707 (1.97, 1.49, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.768, support = 5.1, residual support = 87.2: O HB2 LYS+ 33 - QG LYS+ 33 14.286% * 91.3454% (0.78 10.0 5.51 95.34) = 91.345% kept HB3 GLU- 36 - QG LYS+ 33 14.286% * 4.6169% (0.81 1.0 0.98 1.71) = 4.617% kept HB2 MET 46 - QG LYS+ 33 14.286% * 2.1113% (0.65 1.0 0.56 0.02) = 2.111% kept HB2 LEU 71 - QG LYS+ 33 14.286% * 1.0038% (0.14 1.0 1.21 2.87) = 1.004% kept HG2 PRO 17 - QG LYS+ 33 14.286% * 0.4790% (0.46 1.0 0.18 0.02) = 0.479% HG3 PRO 23 - QG LYS+ 33 14.286% * 0.4270% (0.81 1.0 0.09 0.02) = 0.427% HB3 MET 26 - QG LYS+ 33 14.286% * 0.0166% (0.14 1.0 0.02 1.33) = 0.017% Peak 1708 (1.91, 1.49, 25.04 ppm): 8 chemical-shift based assignments, quality = 0.781, support = 5.12, residual support = 95.0: O HB3 LYS+ 33 - QG LYS+ 33 12.500% * 99.5953% (0.78 10.0 5.14 95.34) = 99.595% kept HB2 LYS+ 66 - QG LYS+ 33 12.500% * 0.1023% (0.81 1.0 0.02 0.02) = 0.102% QB GLU- 94 - QG LYS+ 33 12.500% * 0.0976% (0.77 1.0 0.02 0.02) = 0.098% HB3 GLN 56 - QG LYS+ 33 12.500% * 0.0789% (0.62 1.0 0.02 0.02) = 0.079% QB GLU- 101 - QG LYS+ 33 12.500% * 0.0424% (0.33 1.0 0.02 0.02) = 0.042% HB3 GLU- 19 - QG LYS+ 33 12.500% * 0.0319% (0.25 1.0 0.02 0.02) = 0.032% QB GLU- 89 - QG LYS+ 33 12.500% * 0.0287% (0.23 1.0 0.02 0.02) = 0.029% HB VAL 39 - QG LYS+ 33 12.500% * 0.0230% (0.18 1.0 0.02 0.02) = 0.023% Peak 1709 (2.94, 1.49, 25.04 ppm): 12 chemical-shift based assignments, quality = 0.809, support = 4.19, residual support = 94.1: O HE2 LYS+ 33 - QG LYS+ 33 8.333% * 49.3280% (0.81 10.0 2.97 95.34) = 49.328% kept O HD3 LYS+ 33 - QG LYS+ 33 8.333% * 49.3280% (0.81 10.0 5.52 95.34) = 49.328% kept HE3 LYS+ 58 - QG LYS+ 33 8.333% * 1.1145% (0.81 1.0 0.45 2.00) = 1.114% kept HB2 PHE 51 - QG LYS+ 33 8.333% * 0.0443% (0.73 1.0 0.02 0.02) = 0.044% HB3 TYR 107 - QG LYS+ 33 8.333% * 0.0429% (0.70 1.0 0.02 0.02) = 0.043% HG2 MET 26 - QG LYS+ 33 8.333% * 0.0340% (0.56 1.0 0.02 1.33) = 0.034% HB2 ASP- 55 - QG LYS+ 33 8.333% * 0.0280% (0.46 1.0 0.02 0.02) = 0.028% HB3 PHE 16 - QG LYS+ 33 8.333% * 0.0222% (0.36 1.0 0.02 0.16) = 0.022% HB2 ASP- 30 - QG LYS+ 33 8.333% * 0.0169% (0.28 1.0 0.02 1.33) = 0.017% HB2 ASP- 70 - QG LYS+ 33 8.333% * 0.0169% (0.28 1.0 0.02 7.56) = 0.017% HB2 ASP- 63 - QG LYS+ 33 8.333% * 0.0169% (0.28 1.0 0.02 0.02) = 0.017% HD3 ARG+ 74 - QG LYS+ 33 8.333% * 0.0076% (0.13 1.0 0.02 0.02) = 0.008% Peak 1710 (2.90, 1.49, 25.04 ppm): 9 chemical-shift based assignments, quality = 0.747, support = 5.09, residual support = 95.0: O HE3 LYS+ 33 - QG LYS+ 33 11.111% * 99.6136% (0.75 10.0 5.11 95.34) = 99.614% kept HB2 ASP- 54 - QG LYS+ 33 11.111% * 0.0968% (0.73 1.0 0.02 0.02) = 0.097% HB3 TYR 100 - QG LYS+ 33 11.111% * 0.0655% (0.49 1.0 0.02 0.02) = 0.065% HD3 ARG+ 74 - QG LYS+ 33 11.111% * 0.0655% (0.49 1.0 0.02 0.02) = 0.065% HB2 ASP- 70 - QG LYS+ 33 11.111% * 0.0368% (0.28 1.0 0.02 7.56) = 0.037% HB2 ASP- 30 - QG LYS+ 33 11.111% * 0.0368% (0.28 1.0 0.02 1.33) = 0.037% HB2 ASP- 63 - QG LYS+ 33 11.111% * 0.0368% (0.28 1.0 0.02 0.02) = 0.037% HB3 PHE 16 - QG LYS+ 33 11.111% * 0.0269% (0.20 1.0 0.02 0.16) = 0.027% HB2 ASP- 83 - QG LYS+ 33 11.111% * 0.0214% (0.16 1.0 0.02 0.02) = 0.021% Peak 1711 (2.90, 1.97, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 3.32, residual support = 86.1: HE3 LYS+ 33 - HB2 LYS+ 33 11.111% * 89.6410% (0.87 3.62 95.34) = 89.641% kept HB2 ASP- 70 - HB2 LYS+ 33 11.111% * 8.6204% (0.32 0.94 7.56) = 8.620% kept HB2 ASP- 54 - HB2 LYS+ 33 11.111% * 0.4813% (0.84 0.02 0.02) = 0.481% HD3 ARG+ 74 - HB2 LYS+ 33 11.111% * 0.3255% (0.57 0.02 0.02) = 0.326% HB3 TYR 100 - HB2 LYS+ 33 11.111% * 0.3255% (0.57 0.02 0.02) = 0.326% HB2 ASP- 30 - HB2 LYS+ 33 11.111% * 0.1831% (0.32 0.02 1.33) = 0.183% HB2 ASP- 63 - HB2 LYS+ 33 11.111% * 0.1831% (0.32 0.02 0.02) = 0.183% HB3 PHE 16 - HB2 LYS+ 33 11.111% * 0.1338% (0.23 0.02 0.16) = 0.134% HB2 ASP- 83 - HB2 LYS+ 33 11.111% * 0.1062% (0.19 0.02 0.02) = 0.106% Peak 1712 (2.95, 1.97, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.591, support = 4.03, residual support = 89.9: O HD3 LYS+ 33 - HB2 LYS+ 33 11.111% * 77.3984% (0.61 10.0 1.00 4.23 95.34) = 77.398% kept HE2 LYS+ 33 - HB2 LYS+ 33 11.111% * 15.4285% (0.61 1.0 1.00 3.99 95.34) = 15.428% kept HE3 LYS+ 32 - HB2 LYS+ 33 11.111% * 3.5003% (0.15 1.0 1.00 3.79 38.57) = 3.500% kept HE3 LYS+ 58 - HB2 LYS+ 33 11.111% * 1.6444% (0.61 1.0 1.00 0.42 2.00) = 1.644% kept T HG2 MET 26 - HB2 LYS+ 33 11.111% * 1.1859% (0.93 1.0 10.00 0.02 1.33) = 1.186% kept HB3 PHE 91 - HB2 LYS+ 33 11.111% * 0.5121% (0.39 1.0 1.00 0.21 0.24) = 0.512% HB2 ASP- 55 - HB2 LYS+ 33 11.111% * 0.1194% (0.94 1.0 1.00 0.02 0.02) = 0.119% HB3 TYR 107 - HB2 LYS+ 33 11.111% * 0.1073% (0.84 1.0 1.00 0.02 0.02) = 0.107% HB2 PHE 51 - HB2 LYS+ 33 11.111% * 0.1038% (0.82 1.0 1.00 0.02 0.02) = 0.104% Peak 1713 (2.91, 1.90, 31.84 ppm): 10 chemical-shift based assignments, quality = 0.517, support = 3.4, residual support = 79.4: HE3 LYS+ 33 - HB3 LYS+ 33 10.000% * 41.8100% (0.79 1.0 3.98 95.34) = 41.810% kept O HD3 LYS+ 33 - HB3 LYS+ 33 10.000% * 34.0472% (0.13 10.0 3.77 95.34) = 34.047% kept HB2 ASP- 70 - HB3 LYS+ 33 10.000% * 16.2354% (0.84 1.0 1.44 7.56) = 16.235% kept HE2 LYS+ 33 - HB3 LYS+ 33 10.000% * 6.0961% (0.13 1.0 3.58 95.34) = 6.096% kept HE3 LYS+ 58 - HB3 LYS+ 33 10.000% * 0.6888% (0.13 1.0 0.40 2.00) = 0.689% HD3 ARG+ 74 - HB3 LYS+ 33 10.000% * 0.2516% (0.94 1.0 0.02 0.02) = 0.252% HB2 ASP- 63 - HB3 LYS+ 33 10.000% * 0.2256% (0.84 1.0 0.02 0.02) = 0.226% HB2 ASP- 30 - HB3 LYS+ 33 10.000% * 0.2256% (0.84 1.0 0.02 1.33) = 0.226% HB2 ASP- 54 - HB3 LYS+ 33 10.000% * 0.2182% (0.82 1.0 0.02 0.02) = 0.218% HB3 PHE 16 - HB3 LYS+ 33 10.000% * 0.2014% (0.75 1.0 0.02 0.16) = 0.201% Peak 1714 (2.99, 1.90, 31.84 ppm): 6 chemical-shift based assignments, quality = 0.703, support = 2.47, residual support = 35.0: HE3 LYS+ 32 - HB3 LYS+ 33 16.667% * 90.4360% (0.75 2.70 38.57) = 90.436% kept HB3 PHE 91 - HB3 LYS+ 33 16.667% * 3.8995% (0.42 0.21 0.24) = 3.900% kept HE2 LYS+ 58 - HB3 LYS+ 33 16.667% * 3.4109% (0.16 0.47 2.00) = 3.411% kept HB2 ASP- 52 - HB3 LYS+ 33 16.667% * 0.8281% (0.93 0.02 0.02) = 0.828% HD3 ARG+ 47 - HB3 LYS+ 33 16.667% * 0.8189% (0.92 0.02 0.02) = 0.819% HB2 TYR 100 - HB3 LYS+ 33 16.667% * 0.6067% (0.68 0.02 0.02) = 0.607% Peak 1715 (3.89, 1.90, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.926, support = 4.63, residual support = 92.8: O HA LYS+ 33 - HB3 LYS+ 33 8.333% * 97.3802% (0.94 10.0 4.74 95.34) = 97.380% kept HA LEU 68 - HB3 LYS+ 33 8.333% * 1.6651% (0.61 1.0 0.53 0.02) = 1.665% kept HB3 SER 67 - HB3 LYS+ 33 8.333% * 0.5978% (0.49 1.0 0.23 0.02) = 0.598% HA VAL 38 - HB3 LYS+ 33 8.333% * 0.0965% (0.93 1.0 0.02 0.02) = 0.097% HB3 SER 45 - HB3 LYS+ 33 8.333% * 0.0630% (0.61 1.0 0.02 0.63) = 0.063% HB3 SER 27 - HB3 LYS+ 33 8.333% * 0.0512% (0.49 1.0 0.02 0.20) = 0.051% HA1 GLY 108 - HB3 LYS+ 33 8.333% * 0.0437% (0.42 1.0 0.02 0.02) = 0.044% HA VAL 39 - HB3 LYS+ 33 8.333% * 0.0271% (0.26 1.0 0.02 0.02) = 0.027% QB SER 95 - HB3 LYS+ 33 8.333% * 0.0217% (0.21 1.0 0.02 0.02) = 0.022% HB THR 41 - HB3 LYS+ 33 8.333% * 0.0217% (0.21 1.0 0.02 0.02) = 0.022% HA2 GLY 76 - HB3 LYS+ 33 8.333% * 0.0171% (0.16 1.0 0.02 0.02) = 0.017% HD3 PRO 23 - HB3 LYS+ 33 8.333% * 0.0150% (0.15 1.0 0.02 0.02) = 0.015% Peak 1716 (3.89, 1.97, 31.84 ppm): 12 chemical-shift based assignments, quality = 0.929, support = 4.65, residual support = 93.0: O HA LYS+ 33 - HB2 LYS+ 33 8.333% * 97.5270% (0.94 10.0 1.00 4.76 95.34) = 97.527% kept HA LEU 68 - HB2 LYS+ 33 8.333% * 1.9288% (0.61 1.0 1.00 0.61 0.02) = 1.929% kept T HD3 PRO 23 - HB2 LYS+ 33 8.333% * 0.1505% (0.15 1.0 10.00 0.02 0.02) = 0.150% HA VAL 38 - HB2 LYS+ 33 8.333% * 0.0967% (0.93 1.0 1.00 0.02 0.02) = 0.097% HB3 SER 45 - HB2 LYS+ 33 8.333% * 0.0631% (0.61 1.0 1.00 0.02 0.63) = 0.063% HB3 SER 67 - HB2 LYS+ 33 8.333% * 0.0513% (0.49 1.0 1.00 0.02 0.02) = 0.051% HB3 SER 27 - HB2 LYS+ 33 8.333% * 0.0513% (0.49 1.0 1.00 0.02 0.20) = 0.051% HA1 GLY 108 - HB2 LYS+ 33 8.333% * 0.0437% (0.42 1.0 1.00 0.02 0.02) = 0.044% HA VAL 39 - HB2 LYS+ 33 8.333% * 0.0271% (0.26 1.0 1.00 0.02 0.02) = 0.027% QB SER 95 - HB2 LYS+ 33 8.333% * 0.0217% (0.21 1.0 1.00 0.02 0.02) = 0.022% HB THR 41 - HB2 LYS+ 33 8.333% * 0.0217% (0.21 1.0 1.00 0.02 0.02) = 0.022% HA2 GLY 76 - HB2 LYS+ 33 8.333% * 0.0171% (0.16 1.0 1.00 0.02 0.02) = 0.017% Peak 1717 (3.90, 1.49, 25.04 ppm): 10 chemical-shift based assignments, quality = 0.668, support = 5.34, residual support = 93.5: O HA LYS+ 33 - QG LYS+ 33 10.000% * 98.0776% (0.68 10.0 5.44 95.34) = 98.078% kept HB3 SER 45 - QG LYS+ 33 10.000% * 1.0838% (0.25 1.0 0.60 0.63) = 1.084% kept HA VAL 38 - QG LYS+ 33 10.000% * 0.5324% (0.73 1.0 0.10 0.02) = 0.532% HB3 SER 27 - QG LYS+ 33 10.000% * 0.1019% (0.70 1.0 0.02 0.20) = 0.102% HA2 GLY 76 - QG LYS+ 33 10.000% * 0.0526% (0.36 1.0 0.02 0.02) = 0.053% HD3 PRO 23 - QG LYS+ 33 10.000% * 0.0483% (0.33 1.0 0.02 0.02) = 0.048% HA LEU 68 - QG LYS+ 33 10.000% * 0.0362% (0.25 1.0 0.02 0.02) = 0.036% HB3 SER 67 - QG LYS+ 33 10.000% * 0.0261% (0.18 1.0 0.02 0.02) = 0.026% HA1 GLY 108 - QG LYS+ 33 10.000% * 0.0206% (0.14 1.0 0.02 0.02) = 0.021% QA GLY 86 - QG LYS+ 33 10.000% * 0.0206% (0.14 1.0 0.02 0.02) = 0.021% Peak 1718 (4.38, 1.49, 25.04 ppm): 7 chemical-shift based assignments, quality = 0.717, support = 1.15, residual support = 2.99: HA LYS+ 58 - QG LYS+ 33 14.286% * 31.0744% (0.80 1.30 2.00) = 31.074% kept HA ARG+ 110 - QG LYS+ 33 14.286% * 27.0830% (0.81 1.11 1.03) = 27.083% kept HA ASP- 70 - QG LYS+ 33 14.286% * 26.2508% (0.65 1.34 7.56) = 26.251% kept HA VAL 4 - QG LYS+ 33 14.286% * 12.7577% (0.59 0.72 0.80) = 12.758% kept HA GLN 56 - QG LYS+ 33 14.286% * 1.9256% (0.23 0.28 0.02) = 1.926% kept HA1 GLY 59 - QG LYS+ 33 14.286% * 0.7575% (0.20 0.12 0.02) = 0.758% HB2 SER 67 - QG LYS+ 33 14.286% * 0.1511% (0.25 0.02 0.02) = 0.151% Peak 1719 (4.38, 1.90, 31.84 ppm): 7 chemical-shift based assignments, quality = 0.781, support = 1.76, residual support = 2.86: HA VAL 4 - HB3 LYS+ 33 14.286% * 27.4841% (0.84 1.00 1.82 0.80) = 27.484% kept HA ASP- 70 - HB3 LYS+ 33 14.286% * 25.9795% (0.57 1.00 2.55 7.56) = 25.979% kept HA LYS+ 58 - HB3 LYS+ 33 14.286% * 23.7602% (0.93 1.00 1.43 2.00) = 23.760% kept HA ARG+ 110 - HB3 LYS+ 33 14.286% * 19.7129% (0.87 1.00 1.27 1.03) = 19.713% kept HB2 SER 67 - HB3 LYS+ 33 14.286% * 1.7766% (0.46 1.00 0.22 0.02) = 1.777% kept HA ALA 65 - HB3 LYS+ 33 14.286% * 0.7681% (0.23 1.00 0.18 0.02) = 0.768% T HA GLN 56 - HB3 LYS+ 33 14.286% * 0.5186% (0.15 10.00 0.02 0.02) = 0.519% Peak 1720 (4.38, 1.97, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.79, support = 1.1, residual support = 3.12: HA ASP- 70 - HB2 LYS+ 33 12.500% * 29.3159% (0.89 1.25 7.56) = 29.316% kept HA LYS+ 58 - HB2 LYS+ 33 12.500% * 27.3055% (0.82 1.27 2.00) = 27.305% kept HA ARG+ 110 - HB2 LYS+ 33 12.500% * 25.8529% (0.91 1.08 1.03) = 25.853% kept HA VAL 4 - HB2 LYS+ 33 12.500% * 9.8798% (0.49 0.76 0.80) = 9.880% kept HA GLN 56 - HB2 LYS+ 33 12.500% * 3.1474% (0.42 0.28 0.02) = 3.147% kept HB THR 42 - HB2 LYS+ 33 12.500% * 2.8064% (0.16 0.65 0.44) = 2.806% kept HA1 GLY 59 - HB2 LYS+ 33 12.500% * 1.1905% (0.39 0.12 0.02) = 1.190% kept HB2 SER 67 - HB2 LYS+ 33 12.500% * 0.5017% (0.16 0.12 0.02) = 0.502% Peak 1721 (4.22, 3.89, 58.69 ppm): 24 chemical-shift based assignments, quality = 0.325, support = 0.468, residual support = 0.995: HA MET 26 - HA LYS+ 33 4.167% * 41.9313% (0.16 1.01 1.33) = 41.931% kept HA THR 85 - HA LYS+ 33 4.167% * 9.9767% (0.15 0.27 0.02) = 9.977% kept HA MET 26 - HA LEU 68 4.167% * 4.1897% (0.08 0.20 9.33) = 4.190% kept HB THR 85 - HA LYS+ 33 4.167% * 4.1073% (0.82 0.02 0.02) = 4.107% kept HB THR 2 - HA LYS+ 33 4.167% * 3.8681% (0.77 0.02 0.02) = 3.868% kept HA LYS+ 99 - HA LYS+ 33 4.167% * 3.8681% (0.77 0.02 0.98) = 3.868% kept HA LYS+ 92 - HA LYS+ 33 4.167% * 3.8681% (0.77 0.02 0.02) = 3.868% kept HA ALA 116 - HA LYS+ 33 4.167% * 3.7579% (0.75 0.02 0.02) = 3.758% kept HA GLU- 3 - HA LYS+ 33 4.167% * 3.3553% (0.67 0.02 0.02) = 3.355% kept HB THR 85 - HA LEU 68 4.167% * 2.0608% (0.41 0.02 0.02) = 2.061% kept HA GLU- 101 - HA LYS+ 33 4.167% * 2.0396% (0.41 0.02 0.02) = 2.040% kept HA LYS+ 99 - HA LEU 68 4.167% * 1.9408% (0.39 0.02 0.02) = 1.941% kept HB THR 2 - HA LEU 68 4.167% * 1.9408% (0.39 0.02 0.02) = 1.941% kept HA LYS+ 92 - HA LEU 68 4.167% * 1.9408% (0.39 0.02 0.02) = 1.941% kept HA ALA 116 - HA LEU 68 4.167% * 1.8855% (0.37 0.02 0.02) = 1.886% kept HA THR 2 - HA LYS+ 33 4.167% * 1.7227% (0.34 0.02 0.02) = 1.723% kept HA GLU- 3 - HA LEU 68 4.167% * 1.6835% (0.33 0.02 0.02) = 1.684% kept HA1 GLY 76 - HA LYS+ 33 4.167% * 1.5726% (0.31 0.02 0.02) = 1.573% kept HA GLU- 101 - HA LEU 68 4.167% * 1.0234% (0.20 0.02 0.02) = 1.023% kept HA THR 2 - HA LEU 68 4.167% * 0.8643% (0.17 0.02 0.02) = 0.864% HA GLU- 94 - HA LYS+ 33 4.167% * 0.8292% (0.16 0.02 0.02) = 0.829% HA1 GLY 76 - HA LEU 68 4.167% * 0.7891% (0.16 0.02 0.02) = 0.789% HA GLU- 94 - HA LEU 68 4.167% * 0.4161% (0.08 0.02 0.02) = 0.416% HA THR 85 - HA LEU 68 4.167% * 0.3682% (0.07 0.02 0.02) = 0.368% Peak 1722 (7.67, 3.89, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.788, support = 5.61, residual support = 85.5: O HN LYS+ 33 - HA LYS+ 33 16.667% * 89.6495% (0.83 10.0 6.04 95.34) = 89.650% kept HN GLY 72 - HA LEU 68 16.667% * 4.8759% (0.30 1.0 2.98 0.74) = 4.876% kept HN GLY 72 - HA LYS+ 33 16.667% * 3.5201% (0.60 1.0 1.08 0.48) = 3.520% kept HN LYS+ 33 - HA LEU 68 16.667% * 1.6956% (0.42 1.0 0.75 0.02) = 1.696% kept HN VAL 73 - HA LYS+ 33 16.667% * 0.2463% (0.23 1.0 0.20 0.15) = 0.246% HN VAL 73 - HA LEU 68 16.667% * 0.0125% (0.12 1.0 0.02 1.53) = 0.013% Peak 1723 (7.77, 3.89, 58.69 ppm): 6 chemical-shift based assignments, quality = 0.575, support = 1.58, residual support = 1.21: HN GLU- 36 - HA LYS+ 33 16.667% * 56.4246% (0.72 1.91 1.71) = 56.425% kept HN SER 45 - HA LYS+ 33 16.667% * 24.1503% (0.44 1.35 0.63) = 24.150% kept HN GLU- 36 - HA LEU 68 16.667% * 15.0292% (0.36 1.02 0.63) = 15.029% kept HN LEU 37 - HA LYS+ 33 16.667% * 4.1489% (0.16 0.62 0.02) = 4.149% kept HN SER 45 - HA LEU 68 16.667% * 0.1796% (0.22 0.02 0.02) = 0.180% HN LEU 37 - HA LEU 68 16.667% * 0.0675% (0.08 0.02 0.02) = 0.068% Peak 1724 (7.67, 1.90, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.845, support = 6.05, residual support = 90.1: O HN LYS+ 33 - HB3 LYS+ 33 50.000% * 94.5273% (0.84 10.0 6.34 95.34) = 94.527% kept HN GLY 72 - HB3 LYS+ 33 50.000% * 5.4727% (0.87 1.0 1.12 0.48) = 5.473% kept Peak 1725 (7.68, 1.97, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.871, support = 6.16, residual support = 91.8: O HN LYS+ 33 - HB2 LYS+ 33 33.333% * 96.2628% (0.89 10.0 6.36 95.34) = 96.263% kept HN GLY 72 - HB2 LYS+ 33 33.333% * 3.2500% (0.46 1.0 1.31 0.48) = 3.250% kept HN VAL 73 - HB2 LYS+ 33 33.333% * 0.4872% (0.46 1.0 0.20 0.15) = 0.487% Peak 1726 (7.67, 1.49, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.782, support = 6.4, residual support = 85.3: HN LYS+ 33 - QG LYS+ 33 33.333% * 89.3697% (0.81 7.05 95.34) = 89.370% kept HN GLY 72 - QG LYS+ 33 33.333% * 9.2445% (0.59 1.00 0.48) = 9.245% kept HN VAL 73 - QG LYS+ 33 33.333% * 1.3858% (0.23 0.39 0.15) = 1.386% kept Peak 1727 (7.77, 1.49, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.736, support = 1.16, residual support = 1.34: HN GLU- 36 - QG LYS+ 33 33.333% * 68.0495% (0.81 1.38 1.71) = 68.049% kept HN SER 45 - QG LYS+ 33 33.333% * 28.7473% (0.62 0.76 0.63) = 28.747% kept HN LEU 37 - QG LYS+ 33 33.333% * 3.2032% (0.30 0.17 0.02) = 3.203% kept Peak 1730 (7.72, 1.62, 28.93 ppm): 3 chemical-shift based assignments, quality = 0.654, support = 8.13, residual support = 175.2: HN LYS+ 34 - HD3 LYS+ 34 33.333% * 85.6287% (0.64 9.30 204.23) = 85.629% kept HN THR 42 - HD3 LYS+ 34 33.333% * 13.6825% (0.77 1.24 2.07) = 13.683% kept HN VAL 73 - HD3 LYS+ 34 33.333% * 0.6888% (0.20 0.24 0.15) = 0.689% Peak 1731 (6.50, 1.62, 28.93 ppm): 1 chemical-shift based assignment, quality = 0.876, support = 5.77, residual support = 51.5: T QE TYR 22 - HD3 LYS+ 34 100.000% *100.0000% (0.88 10.00 5.77 51.51) = 100.000% kept Peak 1732 (3.89, 1.62, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.792, support = 3.14, residual support = 14.3: HA LYS+ 33 - HD3 LYS+ 34 10.000% * 75.8303% (0.87 4.01 18.73) = 75.830% kept HA LEU 68 - HD3 LYS+ 34 10.000% * 5.8669% (0.68 0.40 0.02) = 5.867% kept HB THR 41 - HD3 LYS+ 34 10.000% * 5.0208% (0.27 0.84 1.25) = 5.021% kept HB3 SER 45 - HD3 LYS+ 34 10.000% * 3.7014% (0.68 0.25 0.13) = 3.701% kept HA1 GLY 108 - HD3 LYS+ 34 10.000% * 3.3239% (0.50 0.30 0.02) = 3.324% kept HB3 SER 67 - HD3 LYS+ 34 10.000% * 3.1674% (0.57 0.25 0.02) = 3.167% kept HA VAL 38 - HD3 LYS+ 34 10.000% * 2.6668% (0.84 0.15 0.11) = 2.667% kept HB3 SER 27 - HD3 LYS+ 34 10.000% * 0.1586% (0.36 0.02 0.02) = 0.159% HA VAL 39 - HD3 LYS+ 34 10.000% * 0.1448% (0.33 0.02 0.02) = 0.145% QB SER 95 - HD3 LYS+ 34 10.000% * 0.1191% (0.27 0.02 0.02) = 0.119% Peak 1733 (4.12, 1.62, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.878, support = 7.75, residual support = 201.3: T HA LYS+ 34 - HD3 LYS+ 34 16.667% * 98.5499% (0.88 10.00 7.86 204.23) = 98.550% kept HA LYS+ 119 - HD3 LYS+ 34 16.667% * 1.1984% (0.79 1.00 0.27 0.02) = 1.198% kept HA LYS+ 120 - HD3 LYS+ 34 16.667% * 0.1528% (0.30 1.00 0.09 0.02) = 0.153% HA1 GLY 72 - HD3 LYS+ 34 16.667% * 0.0406% (0.36 1.00 0.02 0.02) = 0.041% HA THR 106 - HD3 LYS+ 34 16.667% * 0.0337% (0.30 1.00 0.02 0.02) = 0.034% HA ARG+ 115 - HD3 LYS+ 34 16.667% * 0.0246% (0.22 1.00 0.02 0.02) = 0.025% Peak 1734 (4.12, 1.49, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.792, support = 5.49, residual support = 17.7: HA LYS+ 34 - QG LYS+ 33 16.667% * 94.1786% (0.81 5.81 18.73) = 94.179% kept HA1 GLY 72 - QG LYS+ 33 16.667% * 2.9480% (0.33 0.44 0.48) = 2.948% kept HA LYS+ 119 - QG LYS+ 33 16.667% * 2.5704% (0.73 0.18 0.02) = 2.570% kept HA LYS+ 120 - QG LYS+ 33 16.667% * 0.1109% (0.28 0.02 0.02) = 0.111% HA THR 106 - QG LYS+ 33 16.667% * 0.1109% (0.28 0.02 0.02) = 0.111% HA ARG+ 115 - QG LYS+ 33 16.667% * 0.0811% (0.20 0.02 0.02) = 0.081% Peak 1736 (3.89, 1.72, 28.93 ppm): 20 chemical-shift based assignments, quality = 0.735, support = 4.42, residual support = 77.4: HA LYS+ 33 - HD2 LYS+ 33 5.000% * 78.5345% (0.90 4.90 95.34) = 78.535% kept HA LYS+ 33 - HD2 LYS+ 34 5.000% * 13.3530% (0.18 4.21 18.73) = 13.353% kept HB THR 41 - HD2 LYS+ 33 5.000% * 1.4695% (0.28 0.29 0.02) = 1.470% kept HA VAL 38 - HD2 LYS+ 34 5.000% * 1.3024% (0.17 0.43 0.11) = 1.302% kept HB3 SER 45 - HD2 LYS+ 33 5.000% * 0.9664% (0.70 0.08 0.63) = 0.966% HA LEU 68 - HD2 LYS+ 33 5.000% * 0.9664% (0.70 0.08 0.02) = 0.966% HB3 SER 67 - HD2 LYS+ 33 5.000% * 0.8269% (0.59 0.08 0.02) = 0.827% HA LEU 68 - HD2 LYS+ 34 5.000% * 0.7319% (0.14 0.30 0.02) = 0.732% HB3 SER 45 - HD2 LYS+ 34 5.000% * 0.5111% (0.14 0.21 0.13) = 0.511% HA VAL 39 - HD2 LYS+ 34 5.000% * 0.3401% (0.07 0.28 0.02) = 0.340% HA VAL 38 - HD2 LYS+ 33 5.000% * 0.3094% (0.87 0.02 0.02) = 0.309% HA1 GLY 108 - HD2 LYS+ 33 5.000% * 0.1852% (0.52 0.02 0.02) = 0.185% HB3 SER 27 - HD2 LYS+ 33 5.000% * 0.1345% (0.38 0.02 0.20) = 0.134% HA VAL 39 - HD2 LYS+ 33 5.000% * 0.1228% (0.34 0.02 0.02) = 0.123% QB SER 95 - HD2 LYS+ 33 5.000% * 0.1010% (0.28 0.02 0.02) = 0.101% HB3 SER 67 - HD2 LYS+ 34 5.000% * 0.0419% (0.12 0.02 0.02) = 0.042% HA1 GLY 108 - HD2 LYS+ 34 5.000% * 0.0366% (0.10 0.02 0.02) = 0.037% HB3 SER 27 - HD2 LYS+ 34 5.000% * 0.0266% (0.07 0.02 0.02) = 0.027% HB THR 41 - HD2 LYS+ 34 5.000% * 0.0200% (0.06 0.02 1.25) = 0.020% QB SER 95 - HD2 LYS+ 34 5.000% * 0.0200% (0.06 0.02 0.02) = 0.020% Peak 1737 (7.67, 1.72, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.808, support = 5.89, residual support = 77.7: HN LYS+ 33 - HD2 LYS+ 33 16.667% * 79.7205% (0.91 6.83 95.34) = 79.720% kept HN LYS+ 33 - HD2 LYS+ 34 16.667% * 8.9146% (0.18 3.86 18.73) = 8.915% kept HN GLY 72 - HD2 LYS+ 33 16.667% * 8.8519% (0.66 1.04 0.48) = 8.852% kept HN GLY 72 - HD2 LYS+ 34 16.667% * 1.2844% (0.13 0.76 0.02) = 1.284% kept HN VAL 73 - HD2 LYS+ 33 16.667% * 1.2158% (0.25 0.37 0.15) = 1.216% kept HN VAL 73 - HD2 LYS+ 34 16.667% * 0.0129% (0.05 0.02 0.15) = 0.013% Peak 1738 (7.77, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.732, support = 3.33, residual support = 6.56: HN GLU- 36 - HA LYS+ 34 33.333% * 83.9608% (0.79 3.80 7.79) = 83.961% kept HN SER 45 - HA LYS+ 34 33.333% * 12.0157% (0.48 0.90 0.13) = 12.016% kept HN LEU 37 - HA LYS+ 34 33.333% * 4.0235% (0.18 0.80 0.02) = 4.023% kept Peak 1739 (7.72, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.619, support = 8.73, residual support = 179.1: O HN LYS+ 34 - HA LYS+ 34 33.333% * 87.5867% (0.59 10.0 9.70 204.23) = 87.587% kept HN THR 42 - HA LYS+ 34 33.333% * 11.8554% (0.85 1.0 1.90 2.07) = 11.855% kept HN VAL 73 - HA LYS+ 34 33.333% * 0.5579% (0.25 1.0 0.30 0.15) = 0.558% Peak 1740 (8.06, 4.12, 58.69 ppm): 7 chemical-shift based assignments, quality = 0.883, support = 7.94, residual support = 58.4: O HN LEU 35 - HA LYS+ 34 14.286% * 90.5916% (0.91 10.0 8.62 64.31) = 90.592% kept HN ASP- 30 - HA LYS+ 34 14.286% * 6.2880% (0.66 1.0 1.89 1.55) = 6.288% kept HN PHE 91 - HA LYS+ 34 14.286% * 2.0764% (0.92 1.0 0.45 0.02) = 2.076% kept HN VAL 114 - HA LYS+ 34 14.286% * 0.7946% (0.85 1.0 0.19 0.02) = 0.795% HN LYS+ 92 - HA LYS+ 34 14.286% * 0.1971% (0.45 1.0 0.09 0.02) = 0.197% HN ASP- 54 - HA LYS+ 34 14.286% * 0.0343% (0.34 1.0 0.02 0.02) = 0.034% HN ASP- 44 - HA LYS+ 34 14.286% * 0.0181% (0.18 1.0 0.02 0.02) = 0.018% Peak 1741 (2.12, 4.12, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 7.48, residual support = 204.1: O T HB2 LYS+ 34 - HA LYS+ 34 33.333% * 99.9523% (0.91 10.0 10.00 7.49 204.23) = 99.952% kept HB2 LEU 28 - HA LYS+ 34 33.333% * 0.0279% (0.25 1.0 1.00 0.02 0.02) = 0.028% HG3 GLN 56 - HA LYS+ 34 33.333% * 0.0198% (0.18 1.0 1.00 0.02 0.02) = 0.020% Peak 1742 (2.01, 4.12, 58.69 ppm): 14 chemical-shift based assignments, quality = 0.904, support = 7.24, residual support = 202.2: O T HB3 LYS+ 34 - HA LYS+ 34 7.143% * 98.9827% (0.91 10.0 10.00 7.31 204.23) = 98.983% kept T QG MET 96 - HA LYS+ 34 7.143% * 0.2474% (0.23 1.0 10.00 0.02 0.02) = 0.247% HG3 MET 46 - HA LYS+ 34 7.143% * 0.0990% (0.91 1.0 1.00 0.02 0.02) = 0.099% HB ILE 9 - HA LYS+ 34 7.143% * 0.0938% (0.87 1.0 1.00 0.02 0.02) = 0.094% HG3 GLU- 60 - HA LYS+ 34 7.143% * 0.0916% (0.85 1.0 1.00 0.02 0.02) = 0.092% QG MET 102 - HA LYS+ 34 7.143% * 0.0861% (0.79 1.0 1.00 0.02 0.02) = 0.086% HB2 GLU- 19 - HA LYS+ 34 7.143% * 0.0720% (0.66 1.0 1.00 0.02 0.02) = 0.072% HB3 MET 26 - HA LYS+ 34 7.143% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.060% QB LYS+ 99 - HA LYS+ 34 7.143% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.060% HB ILE 79 - HA LYS+ 34 7.143% * 0.0602% (0.56 1.0 1.00 0.02 0.02) = 0.060% HB VAL 114 - HA LYS+ 34 7.143% * 0.0522% (0.48 1.0 1.00 0.02 0.02) = 0.052% QB MET 18 - HA LYS+ 34 7.143% * 0.0445% (0.41 1.0 1.00 0.02 0.02) = 0.044% HB VAL 97 - HA LYS+ 34 7.143% * 0.0306% (0.28 1.0 1.00 0.02 0.02) = 0.031% HG2 PRO 17 - HA LYS+ 34 7.143% * 0.0196% (0.18 1.0 1.00 0.02 0.57) = 0.020% Peak 1743 (1.63, 4.12, 58.69 ppm): 13 chemical-shift based assignments, quality = 0.858, support = 7.78, residual support = 196.4: O HG2 LYS+ 34 - HA LYS+ 34 7.692% * 69.9025% (0.88 10.0 8.16 204.23) = 69.903% kept HD3 LYS+ 34 - HA LYS+ 34 7.692% * 26.2695% (0.85 1.0 7.86 204.23) = 26.270% kept HB3 LYS+ 58 - HA LYS+ 34 7.692% * 1.9917% (0.90 1.0 0.56 0.65) = 1.992% kept HB VAL 73 - HA LYS+ 34 7.692% * 0.9357% (0.70 1.0 0.34 0.15) = 0.936% QG2 THR 10 - HA LYS+ 34 7.692% * 0.5258% (0.58 1.0 0.23 0.02) = 0.526% HB2 ARG+ 47 - HA LYS+ 34 7.692% * 0.0723% (0.91 1.0 0.02 0.02) = 0.072% QD LYS+ 92 - HA LYS+ 34 7.692% * 0.0685% (0.87 1.0 0.02 0.02) = 0.069% QD LYS+ 120 - HA LYS+ 34 7.692% * 0.0669% (0.85 1.0 0.02 0.02) = 0.067% QD LYS+ 119 - HA LYS+ 34 7.692% * 0.0605% (0.76 1.0 0.02 0.02) = 0.061% HB2 LEU 7 - HA LYS+ 34 7.692% * 0.0410% (0.52 1.0 0.02 0.02) = 0.041% HG LEU 7 - HA LYS+ 34 7.692% * 0.0272% (0.34 1.0 0.02 0.02) = 0.027% QB LYS+ 118 - HA LYS+ 34 7.692% * 0.0224% (0.28 1.0 0.02 0.02) = 0.022% QD LYS+ 99 - HA LYS+ 34 7.692% * 0.0161% (0.20 1.0 0.02 0.02) = 0.016% Peak 1744 (1.75, 4.12, 58.69 ppm): 11 chemical-shift based assignments, quality = 0.787, support = 6.5, residual support = 167.8: T HD2 LYS+ 34 - HA LYS+ 34 9.091% * 80.7121% (0.92 10.00 7.12 204.23) = 80.712% kept T HD2 LYS+ 33 - HA LYS+ 34 9.091% * 15.9728% (0.18 10.00 4.66 18.73) = 15.973% kept HB3 LYS+ 58 - HA LYS+ 34 9.091% * 1.5157% (0.61 1.00 0.56 0.65) = 1.516% kept HB2 LEU 37 - HA LYS+ 34 9.091% * 1.1797% (0.87 1.00 0.31 0.02) = 1.180% kept QG2 THR 10 - HA LYS+ 34 9.091% * 0.3027% (0.30 1.00 0.23 0.02) = 0.303% HB3 LEU 71 - HA LYS+ 34 9.091% * 0.0805% (0.91 1.00 0.02 0.02) = 0.081% QB ARG+ 78 - HA LYS+ 34 9.091% * 0.0724% (0.82 1.00 0.02 0.02) = 0.072% QB LYS+ 109 - HA LYS+ 34 9.091% * 0.0700% (0.79 1.00 0.02 0.02) = 0.070% QD1 LEU 71 - HA LYS+ 34 9.091% * 0.0674% (0.76 1.00 0.02 0.02) = 0.067% HB2 LEU 61 - HA LYS+ 34 9.091% * 0.0141% (0.16 1.00 0.02 0.02) = 0.014% HG LEU 37 - HA LYS+ 34 9.091% * 0.0125% (0.14 1.00 0.02 0.02) = 0.012% Peak 1745 (3.04, 1.63, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.393, support = 5.8, residual support = 203.4: O HE2 LYS+ 34 - HG2 LYS+ 34 10.000% * 99.5820% (0.39 10.0 5.82 204.23) = 99.582% kept HB2 TYR 107 - HG2 LYS+ 34 10.000% * 0.1697% (0.67 1.0 0.02 0.02) = 0.170% HE2 LYS+ 58 - HG2 LYS+ 34 10.000% * 0.0686% (0.27 1.0 0.02 0.65) = 0.069% HD2 ARG+ 47 - HG2 LYS+ 34 10.000% * 0.0440% (0.17 1.0 0.02 0.02) = 0.044% HB2 TYR 107 - HG LEU 7 10.000% * 0.0391% (0.15 1.0 0.02 0.02) = 0.039% HB2 PHE 91 - HG2 LYS+ 34 10.000% * 0.0389% (0.15 1.0 0.02 0.02) = 0.039% HE2 LYS+ 34 - HG LEU 7 10.000% * 0.0229% (0.09 1.0 0.02 0.02) = 0.023% HE2 LYS+ 58 - HG LEU 7 10.000% * 0.0158% (0.06 1.0 0.02 0.12) = 0.016% HD2 ARG+ 47 - HG LEU 7 10.000% * 0.0101% (0.04 1.0 0.02 0.02) = 0.010% HB2 PHE 91 - HG LEU 7 10.000% * 0.0089% (0.04 1.0 0.02 1.00) = 0.009% Peak 1746 (4.11, 1.63, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.855, support = 7.97, residual support = 199.1: O T HA LYS+ 34 - HG2 LYS+ 34 8.333% * 97.4681% (0.86 10.0 10.00 8.16 204.23) = 97.468% kept HA LYS+ 119 - HG2 LYS+ 34 8.333% * 2.1183% (0.67 1.0 1.00 0.56 0.02) = 2.118% kept T HA LYS+ 34 - HG LEU 7 8.333% * 0.2242% (0.20 1.0 10.00 0.02 0.02) = 0.224% HA THR 106 - HG2 LYS+ 34 8.333% * 0.0484% (0.43 1.0 1.00 0.02 0.02) = 0.048% HA LYS+ 120 - HG2 LYS+ 34 8.333% * 0.0484% (0.43 1.0 1.00 0.02 0.02) = 0.048% HA1 GLY 72 - HG2 LYS+ 34 8.333% * 0.0276% (0.24 1.0 1.00 0.02 0.02) = 0.028% HA LYS+ 119 - HG LEU 7 8.333% * 0.0175% (0.15 1.0 1.00 0.02 0.02) = 0.017% HA ARG+ 115 - HG2 LYS+ 34 8.333% * 0.0153% (0.14 1.0 1.00 0.02 0.02) = 0.015% HA LYS+ 120 - HG LEU 7 8.333% * 0.0111% (0.10 1.0 1.00 0.02 0.02) = 0.011% HA THR 106 - HG LEU 7 8.333% * 0.0111% (0.10 1.0 1.00 0.02 0.02) = 0.011% HA1 GLY 72 - HG LEU 7 8.333% * 0.0064% (0.06 1.0 1.00 0.02 0.33) = 0.006% HA ARG+ 115 - HG LEU 7 8.333% * 0.0035% (0.03 1.0 1.00 0.02 0.02) = 0.004% Peak 1747 (3.05, 1.57, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.599, support = 5.26, residual support = 202.2: O HE2 LYS+ 34 - HG3 LYS+ 34 16.667% * 99.0225% (0.60 10.0 1.00 5.31 204.23) = 99.022% kept T HD2 ARG+ 47 - HG3 LYS+ 34 16.667% * 0.5410% (0.33 1.0 10.00 0.02 0.02) = 0.541% T HE2 LYS+ 58 - HG3 LYS+ 34 16.667% * 0.2224% (0.14 1.0 10.00 0.02 0.65) = 0.222% HB2 TYR 107 - HG3 LYS+ 34 16.667% * 0.1364% (0.83 1.0 1.00 0.02 0.02) = 0.136% HB2 PHE 91 - HG3 LYS+ 34 16.667% * 0.0492% (0.30 1.0 1.00 0.02 0.02) = 0.049% HB2 ASN 12 - HG3 LYS+ 34 16.667% * 0.0285% (0.17 1.0 1.00 0.02 0.02) = 0.029% Peak 1748 (4.11, 1.57, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.858, support = 7.36, residual support = 199.6: O HA LYS+ 34 - HG3 LYS+ 34 16.667% * 97.7358% (0.86 10.0 7.51 204.23) = 97.736% kept HA LYS+ 119 - HG3 LYS+ 34 16.667% * 2.1241% (0.67 1.0 0.56 0.02) = 2.124% kept HA LYS+ 120 - HG3 LYS+ 34 16.667% * 0.0485% (0.43 1.0 0.02 0.02) = 0.049% HA THR 106 - HG3 LYS+ 34 16.667% * 0.0485% (0.43 1.0 0.02 0.02) = 0.049% HA1 GLY 72 - HG3 LYS+ 34 16.667% * 0.0277% (0.24 1.0 0.02 0.02) = 0.028% HA ARG+ 115 - HG3 LYS+ 34 16.667% * 0.0154% (0.14 1.0 0.02 0.02) = 0.015% Peak 1749 (2.12, 1.63, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.878, support = 5.03, residual support = 204.1: O HB2 LYS+ 34 - HG2 LYS+ 34 16.667% * 99.9184% (0.88 10.0 5.03 204.23) = 99.918% kept HB2 LEU 28 - HG2 LYS+ 34 16.667% * 0.0278% (0.24 1.0 0.02 0.02) = 0.028% HB2 LYS+ 34 - HG LEU 7 16.667% * 0.0230% (0.20 1.0 0.02 0.02) = 0.023% HG3 GLN 56 - HG2 LYS+ 34 16.667% * 0.0198% (0.17 1.0 0.02 0.02) = 0.020% HB2 LEU 28 - HG LEU 7 16.667% * 0.0064% (0.06 1.0 0.02 0.51) = 0.006% HG3 GLN 56 - HG LEU 7 16.667% * 0.0046% (0.04 1.0 0.02 0.02) = 0.005% Peak 1750 (1.99, 1.63, 26.01 ppm): 22 chemical-shift based assignments, quality = 0.456, support = 4.55, residual support = 170.2: O HB3 LYS+ 34 - HG2 LYS+ 34 4.545% * 82.3446% (0.46 10.0 5.01 204.23) = 82.345% kept HB2 LYS+ 33 - HG2 LYS+ 34 4.545% * 10.8020% (0.33 1.0 3.68 18.73) = 10.802% kept HG2 PRO 17 - HG2 LYS+ 34 4.545% * 3.6953% (0.74 1.0 0.57 0.57) = 3.695% kept HB3 MET 26 - HG2 LYS+ 34 4.545% * 1.4157% (0.86 1.0 0.18 0.02) = 1.416% kept HG3 PRO 23 - HG2 LYS+ 34 4.545% * 0.9955% (0.17 1.0 0.64 0.02) = 0.995% HB2 GLU- 19 - HG2 LYS+ 34 4.545% * 0.1445% (0.81 1.0 0.02 0.02) = 0.144% QG MET 102 - HG2 LYS+ 34 4.545% * 0.1253% (0.70 1.0 0.02 0.02) = 0.125% HB ILE 9 - HG2 LYS+ 34 4.545% * 0.1075% (0.60 1.0 0.02 0.02) = 0.108% HG3 MET 46 - HG2 LYS+ 34 4.545% * 0.0702% (0.39 1.0 0.02 0.02) = 0.070% HG3 GLU- 60 - HG2 LYS+ 34 4.545% * 0.0435% (0.24 1.0 0.02 0.02) = 0.044% HB3 MET 26 - HG LEU 7 4.545% * 0.0353% (0.20 1.0 0.02 0.02) = 0.035% HB2 GLU- 19 - HG LEU 7 4.545% * 0.0332% (0.19 1.0 0.02 0.02) = 0.033% HB3 GLU- 36 - HG2 LYS+ 34 4.545% * 0.0310% (0.17 1.0 0.02 7.79) = 0.031% HG2 PRO 17 - HG LEU 7 4.545% * 0.0301% (0.17 1.0 0.02 0.02) = 0.030% QG MET 102 - HG LEU 7 4.545% * 0.0288% (0.16 1.0 0.02 0.02) = 0.029% HB ILE 9 - HG LEU 7 4.545% * 0.0247% (0.14 1.0 0.02 0.45) = 0.025% HB3 LYS+ 34 - HG LEU 7 4.545% * 0.0189% (0.11 1.0 0.02 0.02) = 0.019% HG3 MET 46 - HG LEU 7 4.545% * 0.0161% (0.09 1.0 0.02 0.02) = 0.016% HB2 LYS+ 33 - HG LEU 7 4.545% * 0.0135% (0.08 1.0 0.02 0.02) = 0.014% HG3 GLU- 60 - HG LEU 7 4.545% * 0.0100% (0.06 1.0 0.02 0.02) = 0.010% HG3 PRO 23 - HG LEU 7 4.545% * 0.0071% (0.04 1.0 0.02 0.02) = 0.007% HB3 GLU- 36 - HG LEU 7 4.545% * 0.0071% (0.04 1.0 0.02 0.02) = 0.007% Peak 1751 (1.99, 1.57, 26.01 ppm): 11 chemical-shift based assignments, quality = 0.454, support = 4.38, residual support = 176.7: O HB3 LYS+ 34 - HG3 LYS+ 34 9.091% * 85.6187% (0.46 10.0 1.00 4.72 204.23) = 85.619% kept HB2 LYS+ 33 - HG3 LYS+ 34 9.091% * 10.0073% (0.33 1.0 1.00 3.28 18.73) = 10.007% kept HB3 MET 26 - HG3 LYS+ 34 9.091% * 1.4719% (0.86 1.0 1.00 0.18 0.02) = 1.472% kept T HG2 PRO 17 - HG3 LYS+ 34 9.091% * 1.3593% (0.74 1.0 10.00 0.02 0.57) = 1.359% kept HG3 PRO 23 - HG3 LYS+ 34 9.091% * 1.0001% (0.17 1.0 1.00 0.62 0.02) = 1.000% kept HB2 GLU- 19 - HG3 LYS+ 34 9.091% * 0.1502% (0.81 1.0 1.00 0.02 0.02) = 0.150% QG MET 102 - HG3 LYS+ 34 9.091% * 0.1303% (0.70 1.0 1.00 0.02 0.02) = 0.130% HB ILE 9 - HG3 LYS+ 34 9.091% * 0.1118% (0.60 1.0 1.00 0.02 0.02) = 0.112% HG3 MET 46 - HG3 LYS+ 34 9.091% * 0.0730% (0.39 1.0 1.00 0.02 0.02) = 0.073% HG3 GLU- 60 - HG3 LYS+ 34 9.091% * 0.0452% (0.24 1.0 1.00 0.02 0.02) = 0.045% HB3 GLU- 36 - HG3 LYS+ 34 9.091% * 0.0322% (0.17 1.0 1.00 0.02 7.79) = 0.032% Peak 1752 (2.12, 1.57, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 4.49, residual support = 204.2: O HB2 LYS+ 34 - HG3 LYS+ 34 100.000% *100.0000% (0.79 10.0 4.49 204.23) = 100.000% kept Peak 1753 (4.12, 2.12, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.961, support = 7.37, residual support = 200.7: O T HA LYS+ 34 - HB2 LYS+ 34 16.667% * 98.2798% (0.96 10.0 10.00 7.49 204.23) = 98.280% kept HA LYS+ 119 - HB2 LYS+ 34 16.667% * 1.5877% (0.84 1.0 1.00 0.37 0.02) = 1.588% kept HA LYS+ 120 - HB2 LYS+ 34 16.667% * 0.0369% (0.36 1.0 1.00 0.02 0.02) = 0.037% HA1 GLY 72 - HB2 LYS+ 34 16.667% * 0.0369% (0.36 1.0 1.00 0.02 0.02) = 0.037% HA THR 106 - HB2 LYS+ 34 16.667% * 0.0369% (0.36 1.0 1.00 0.02 0.02) = 0.037% HA ARG+ 115 - HB2 LYS+ 34 16.667% * 0.0219% (0.21 1.0 1.00 0.02 0.02) = 0.022% Peak 1754 (4.12, 2.01, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.911, support = 7.16, residual support = 199.9: O T HA LYS+ 34 - HB3 LYS+ 34 8.333% * 97.9033% (0.91 10.0 10.00 7.31 204.23) = 97.903% kept HA LYS+ 119 - HB3 LYS+ 34 8.333% * 1.8893% (0.95 1.0 1.00 0.37 0.02) = 1.889% kept HA1 GLY 72 - HB3 LYS+ 34 8.333% * 0.0586% (0.55 1.0 1.00 0.02 0.02) = 0.059% T HA LYS+ 34 - QG MET 96 8.333% * 0.0511% (0.05 1.0 10.00 0.02 0.02) = 0.051% HA ARG+ 115 - HB3 LYS+ 34 8.333% * 0.0388% (0.36 1.0 1.00 0.02 0.02) = 0.039% HA LYS+ 120 - HB3 LYS+ 34 8.333% * 0.0230% (0.21 1.0 1.00 0.02 0.02) = 0.023% HA THR 106 - HB3 LYS+ 34 8.333% * 0.0230% (0.21 1.0 1.00 0.02 0.02) = 0.023% HA LYS+ 119 - QG MET 96 8.333% * 0.0053% (0.05 1.0 1.00 0.02 0.02) = 0.005% HA1 GLY 72 - QG MET 96 8.333% * 0.0031% (0.03 1.0 1.00 0.02 0.02) = 0.003% HA ARG+ 115 - QG MET 96 8.333% * 0.0020% (0.02 1.0 1.00 0.02 0.02) = 0.002% HA LYS+ 120 - QG MET 96 8.333% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.001% HA THR 106 - QG MET 96 8.333% * 0.0012% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 1757 (2.90, 1.72, 28.93 ppm): 16 chemical-shift based assignments, quality = 0.865, support = 2.66, residual support = 93.3: O HE3 LYS+ 33 - HD2 LYS+ 33 6.250% * 97.4599% (0.88 10.0 2.69 95.34) = 97.460% kept HE3 LYS+ 33 - HD2 LYS+ 34 6.250% * 1.9400% (0.17 1.0 2.01 18.73) = 1.940% kept HB2 ASP- 54 - HD2 LYS+ 33 6.250% * 0.0990% (0.90 1.0 0.02 0.02) = 0.099% HD3 ARG+ 74 - HD2 LYS+ 33 6.250% * 0.0955% (0.87 1.0 0.02 0.02) = 0.096% HB2 ASP- 63 - HD2 LYS+ 33 6.250% * 0.0733% (0.66 1.0 0.02 0.02) = 0.073% HB2 ASP- 30 - HD2 LYS+ 33 6.250% * 0.0733% (0.66 1.0 0.02 1.33) = 0.073% HB2 ASP- 70 - HD2 LYS+ 33 6.250% * 0.0733% (0.66 1.0 0.02 7.56) = 0.073% HB3 PHE 16 - HD2 LYS+ 33 6.250% * 0.0613% (0.56 1.0 0.02 0.16) = 0.061% HB3 TYR 100 - HD2 LYS+ 33 6.250% * 0.0252% (0.23 1.0 0.02 0.02) = 0.025% HB2 ASP- 54 - HD2 LYS+ 34 6.250% * 0.0196% (0.18 1.0 0.02 0.02) = 0.020% HD3 ARG+ 74 - HD2 LYS+ 34 6.250% * 0.0189% (0.17 1.0 0.02 0.02) = 0.019% HB2 ASP- 30 - HD2 LYS+ 34 6.250% * 0.0145% (0.13 1.0 0.02 1.55) = 0.015% HB2 ASP- 63 - HD2 LYS+ 34 6.250% * 0.0145% (0.13 1.0 0.02 0.02) = 0.015% HB2 ASP- 70 - HD2 LYS+ 34 6.250% * 0.0145% (0.13 1.0 0.02 0.02) = 0.015% HB3 PHE 16 - HD2 LYS+ 34 6.250% * 0.0121% (0.11 1.0 0.02 0.02) = 0.012% HB3 TYR 100 - HD2 LYS+ 34 6.250% * 0.0050% (0.05 1.0 0.02 0.02) = 0.005% Peak 1758 (3.06, 1.75, 28.93 ppm): 10 chemical-shift based assignments, quality = 0.824, support = 4.65, residual support = 198.5: O HE2 LYS+ 34 - HD2 LYS+ 34 10.000% * 96.9190% (0.85 10.0 4.71 204.23) = 96.919% kept HE2 LYS+ 34 - HD2 LYS+ 33 10.000% * 2.7470% (0.17 1.0 2.86 18.73) = 2.747% kept HB2 TYR 107 - HD2 LYS+ 34 10.000% * 0.1041% (0.91 1.0 0.02 0.02) = 0.104% HD2 ARG+ 47 - HD2 LYS+ 34 10.000% * 0.0679% (0.59 1.0 0.02 0.02) = 0.068% HB2 PHE 91 - HD2 LYS+ 34 10.000% * 0.0637% (0.56 1.0 0.02 0.02) = 0.064% HB2 ASN 12 - HD2 LYS+ 34 10.000% * 0.0432% (0.38 1.0 0.02 0.02) = 0.043% HB2 TYR 107 - HD2 LYS+ 33 10.000% * 0.0206% (0.18 1.0 0.02 0.02) = 0.021% HD2 ARG+ 47 - HD2 LYS+ 33 10.000% * 0.0134% (0.12 1.0 0.02 0.02) = 0.013% HB2 PHE 91 - HD2 LYS+ 33 10.000% * 0.0126% (0.11 1.0 0.02 0.24) = 0.013% HB2 ASN 12 - HD2 LYS+ 33 10.000% * 0.0085% (0.07 1.0 0.02 0.02) = 0.009% Peak 1760 (3.07, 1.63, 28.93 ppm): 5 chemical-shift based assignments, quality = 0.894, support = 5.25, residual support = 203.5: O HE2 LYS+ 34 - HD3 LYS+ 34 20.000% * 99.6546% (0.90 10.0 5.27 204.23) = 99.655% kept HD2 ARG+ 47 - HD3 LYS+ 34 20.000% * 0.0962% (0.87 1.0 0.02 0.02) = 0.096% HB2 PHE 91 - HD3 LYS+ 34 20.000% * 0.0939% (0.85 1.0 0.02 0.02) = 0.094% HB2 TYR 107 - HD3 LYS+ 34 20.000% * 0.0777% (0.70 1.0 0.02 0.02) = 0.078% HB2 ASN 12 - HD3 LYS+ 34 20.000% * 0.0777% (0.70 1.0 0.02 0.02) = 0.078% Peak 1761 (4.12, 1.75, 28.93 ppm): 12 chemical-shift based assignments, quality = 0.789, support = 6.54, residual support = 168.9: T HA LYS+ 34 - HD2 LYS+ 34 8.333% * 81.2501% (0.92 10.00 7.12 204.23) = 81.250% kept T HA LYS+ 34 - HD2 LYS+ 33 8.333% * 16.0793% (0.18 10.00 4.66 18.73) = 16.079% kept HA LYS+ 119 - HD2 LYS+ 34 8.333% * 1.9646% (0.79 1.00 0.56 0.02) = 1.965% kept HA1 GLY 72 - HD2 LYS+ 34 8.333% * 0.3718% (0.34 1.00 0.24 0.02) = 0.372% HA LYS+ 119 - HD2 LYS+ 33 8.333% * 0.1229% (0.16 1.00 0.18 0.02) = 0.123% HA1 GLY 72 - HD2 LYS+ 33 8.333% * 0.1166% (0.07 1.00 0.39 0.48) = 0.117% HA LYS+ 120 - HD2 LYS+ 34 8.333% * 0.0305% (0.34 1.00 0.02 0.02) = 0.030% HA THR 106 - HD2 LYS+ 34 8.333% * 0.0305% (0.34 1.00 0.02 0.02) = 0.030% HA ARG+ 115 - HD2 LYS+ 34 8.333% * 0.0181% (0.20 1.00 0.02 0.02) = 0.018% HA THR 106 - HD2 LYS+ 33 8.333% * 0.0060% (0.07 1.00 0.02 0.02) = 0.006% HA LYS+ 120 - HD2 LYS+ 33 8.333% * 0.0060% (0.07 1.00 0.02 0.02) = 0.006% HA ARG+ 115 - HD2 LYS+ 33 8.333% * 0.0036% (0.04 1.00 0.02 0.02) = 0.004% Peak 1762 (4.12, 1.63, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.865, support = 7.74, residual support = 200.9: T HA LYS+ 34 - HD3 LYS+ 34 16.667% * 98.3945% (0.87 10.00 7.86 204.23) = 98.395% kept HA LYS+ 119 - HD3 LYS+ 34 16.667% * 1.3794% (0.90 1.00 0.27 0.02) = 1.379% kept HA LYS+ 120 - HD3 LYS+ 34 16.667% * 0.1051% (0.20 1.00 0.09 0.02) = 0.105% HA1 GLY 72 - HD3 LYS+ 34 16.667% * 0.0589% (0.52 1.00 0.02 0.02) = 0.059% HA ARG+ 115 - HD3 LYS+ 34 16.667% * 0.0390% (0.34 1.00 0.02 0.02) = 0.039% HA THR 106 - HD3 LYS+ 34 16.667% * 0.0232% (0.20 1.00 0.02 0.02) = 0.023% Peak 1763 (7.72, 2.12, 32.16 ppm): 3 chemical-shift based assignments, quality = 0.742, support = 7.77, residual support = 188.1: O HN LYS+ 34 - HB2 LYS+ 34 33.333% * 92.0135% (0.74 10.0 8.31 204.23) = 92.013% kept HN THR 42 - HB2 LYS+ 34 33.333% * 7.9627% (0.81 1.0 1.58 2.07) = 7.963% kept HN VAL 73 - HB2 LYS+ 34 33.333% * 0.0238% (0.19 1.0 0.02 0.15) = 0.024% Peak 1764 (8.05, 2.12, 32.16 ppm): 7 chemical-shift based assignments, quality = 0.868, support = 5.18, residual support = 52.7: HN LEU 35 - HB2 LYS+ 34 14.286% * 81.7140% (0.93 6.09 64.31) = 81.714% kept HN ASP- 30 - HB2 LYS+ 34 14.286% * 11.0835% (0.47 1.64 1.55) = 11.083% kept HN VAL 114 - HB2 LYS+ 34 14.286% * 2.6166% (0.96 0.19 0.02) = 2.617% kept HN LYS+ 92 - HB2 LYS+ 34 14.286% * 2.2920% (0.70 0.23 0.02) = 2.292% kept HN PHE 91 - HB2 LYS+ 34 14.286% * 1.2181% (0.89 0.09 0.02) = 1.218% kept HN ASP- 44 - HB2 LYS+ 34 14.286% * 1.0209% (0.36 0.20 0.02) = 1.021% kept HN ASP- 54 - HB2 LYS+ 34 14.286% * 0.0550% (0.19 0.02 0.02) = 0.055% Peak 1765 (7.72, 1.63, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.676, support = 7.99, residual support = 176.5: HN LYS+ 34 - HG2 LYS+ 34 16.667% * 86.2763% (0.67 9.07 204.23) = 86.276% kept HN THR 42 - HG2 LYS+ 34 16.667% * 13.0198% (0.74 1.25 2.07) = 13.020% kept HN VAL 73 - HG2 LYS+ 34 16.667% * 0.6010% (0.17 0.24 0.15) = 0.601% HN THR 42 - HG LEU 7 16.667% * 0.0479% (0.17 0.02 0.02) = 0.048% HN LYS+ 34 - HG LEU 7 16.667% * 0.0438% (0.15 0.02 0.02) = 0.044% HN VAL 73 - HG LEU 7 16.667% * 0.0113% (0.04 0.02 0.02) = 0.011% Peak 1766 (8.07, 1.63, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.701, support = 4.99, residual support = 48.6: HN LEU 35 - HG2 LYS+ 34 7.143% * 75.0814% (0.67 6.35 64.31) = 75.081% kept HN ASP- 30 - HG2 LYS+ 34 7.143% * 17.7009% (0.86 1.17 1.55) = 17.701% kept HN PHE 91 - HG2 LYS+ 34 7.143% * 4.5750% (0.74 0.35 0.02) = 4.575% kept HN VAL 114 - HG2 LYS+ 34 7.143% * 1.7688% (0.53 0.19 0.02) = 1.769% kept HN LYS+ 92 - HG2 LYS+ 34 7.143% * 0.2715% (0.17 0.09 0.02) = 0.271% HN ASP- 54 - HG2 LYS+ 34 7.143% * 0.2249% (0.64 0.02 0.02) = 0.225% HN ASP- 30 - HG LEU 7 7.143% * 0.0698% (0.20 0.02 0.02) = 0.070% HN LEU 71 - HG2 LYS+ 34 7.143% * 0.0689% (0.20 0.02 0.02) = 0.069% HN PHE 91 - HG LEU 7 7.143% * 0.0595% (0.17 0.02 1.00) = 0.060% HN LEU 35 - HG LEU 7 7.143% * 0.0544% (0.15 0.02 0.02) = 0.054% HN ASP- 54 - HG LEU 7 7.143% * 0.0517% (0.15 0.02 0.02) = 0.052% HN VAL 114 - HG LEU 7 7.143% * 0.0432% (0.12 0.02 0.02) = 0.043% HN LEU 71 - HG LEU 7 7.143% * 0.0159% (0.05 0.02 0.02) = 0.016% HN LYS+ 92 - HG LEU 7 7.143% * 0.0141% (0.04 0.02 0.02) = 0.014% Peak 1767 (7.73, 1.57, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.789, support = 7.75, residual support = 184.5: HN LYS+ 34 - HG3 LYS+ 34 50.000% * 90.2654% (0.81 8.44 204.23) = 90.265% kept HN THR 42 - HG3 LYS+ 34 50.000% * 9.7346% (0.57 1.30 2.07) = 9.735% kept Peak 1768 (6.50, 1.57, 26.01 ppm): 1 chemical-shift based assignment, quality = 0.789, support = 5.7, residual support = 51.5: QE TYR 22 - HG3 LYS+ 34 100.000% *100.0000% (0.79 5.70 51.51) = 100.000% kept Peak 1769 (6.50, 1.63, 26.01 ppm): 2 chemical-shift based assignments, quality = 0.676, support = 5.21, residual support = 45.9: T QE TYR 22 - HG2 LYS+ 34 50.000% * 81.2964% (0.79 10.00 5.77 51.51) = 81.296% kept T QE TYR 22 - HG LEU 7 50.000% * 18.7036% (0.18 10.00 2.74 21.67) = 18.704% kept Peak 1770 (6.50, 2.01, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.864, support = 7.75, residual support = 51.5: T QE TYR 22 - HB3 LYS+ 34 50.000% * 99.9479% (0.86 10.00 7.76 51.51) = 99.948% kept T QE TYR 22 - QG MET 96 50.000% * 0.0521% (0.05 10.00 0.02 0.02) = 0.052% Peak 1771 (7.73, 2.01, 32.16 ppm): 4 chemical-shift based assignments, quality = 0.876, support = 7.84, residual support = 193.6: O HN LYS+ 34 - HB3 LYS+ 34 25.000% * 94.7350% (0.89 10.0 8.19 204.23) = 94.735% kept HN THR 42 - HB3 LYS+ 34 25.000% * 5.2566% (0.62 1.0 1.58 2.07) = 5.257% kept HN LYS+ 34 - QG MET 96 25.000% * 0.0049% (0.05 1.0 0.02 0.02) = 0.005% HN THR 42 - QG MET 96 25.000% * 0.0035% (0.03 1.0 0.02 0.02) = 0.003% Peak 1772 (6.50, 2.12, 32.16 ppm): 1 chemical-shift based assignment, quality = 0.956, support = 5.26, residual support = 51.5: QE TYR 22 - HB2 LYS+ 34 100.000% *100.0000% (0.96 5.26 51.51) = 100.000% kept Peak 1773 (6.50, 1.75, 28.93 ppm): 2 chemical-shift based assignments, quality = 0.777, support = 5.55, residual support = 48.1: QE TYR 22 - HD2 LYS+ 34 50.000% * 93.3707% (0.82 5.80 51.51) = 93.371% kept QE TYR 22 - HD2 LYS+ 33 50.000% * 6.6293% (0.16 2.08 0.13) = 6.629% kept Peak 1774 (7.73, 1.75, 28.93 ppm): 4 chemical-shift based assignments, quality = 0.78, support = 7.58, residual support = 165.0: HN LYS+ 34 - HD2 LYS+ 34 25.000% * 79.6021% (0.91 8.40 204.23) = 79.602% kept HN LYS+ 34 - HD2 LYS+ 33 25.000% * 11.8859% (0.18 6.34 18.73) = 11.886% kept HN THR 42 - HD2 LYS+ 34 25.000% * 7.7198% (0.41 1.81 2.07) = 7.720% kept HN THR 42 - HD2 LYS+ 33 25.000% * 0.7922% (0.08 0.94 0.44) = 0.792% Peak 1775 (6.50, 3.06, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.915, support = 4.66, residual support = 51.5: QE TYR 22 - HE2 LYS+ 34 100.000% *100.0000% (0.92 4.66 51.51) = 100.000% kept Peak 1776 (4.11, 3.06, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.871, support = 6.42, residual support = 196.0: HA LYS+ 34 - HE2 LYS+ 34 20.000% * 95.9936% (0.89 6.68 204.23) = 95.994% kept HA LYS+ 119 - HE2 LYS+ 34 20.000% * 3.1045% (0.67 0.29 0.02) = 3.104% kept HA LYS+ 120 - HE2 LYS+ 34 20.000% * 0.6708% (0.48 0.09 0.02) = 0.671% HA THR 106 - HE2 LYS+ 34 20.000% * 0.1568% (0.48 0.02 0.02) = 0.157% HA1 GLY 72 - HE2 LYS+ 34 20.000% * 0.0743% (0.23 0.02 0.02) = 0.074% Peak 1777 (0.90, 1.35, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.539, support = 1.79, residual support = 8.96: QG2 VAL 38 - HB3 LEU 35 14.286% * 48.1711% (0.72 1.78 12.09) = 48.171% kept QG1 VAL 39 - HB3 LEU 35 14.286% * 34.1976% (0.43 2.11 8.66) = 34.198% kept QD1 LEU 37 - HB3 LEU 35 14.286% * 8.8308% (0.12 2.00 1.21) = 8.831% kept QG1 VAL 73 - HB3 LEU 35 14.286% * 7.9391% (0.43 0.49 0.85) = 7.939% kept QG1 VAL 114 - HB3 LEU 35 14.286% * 0.3938% (0.52 0.02 0.02) = 0.394% QG1 VAL 97 - HB3 LEU 35 14.286% * 0.3246% (0.43 0.02 0.02) = 0.325% QD1 LEU 7 - HB3 LEU 35 14.286% * 0.1430% (0.19 0.02 0.02) = 0.143% Peak 1778 (1.04, 1.35, 42.52 ppm): 5 chemical-shift based assignments, quality = 0.439, support = 0.836, residual support = 1.14: QD2 LEU 71 - HB3 LEU 35 20.000% * 61.7690% (0.46 1.05 1.60) = 61.769% kept HB3 LEU 50 - HB3 LEU 35 20.000% * 31.7389% (0.46 0.54 0.46) = 31.739% kept QG2 THR 10 - HB3 LEU 35 20.000% * 5.7066% (0.13 0.34 0.02) = 5.707% kept QG2 THR 62 - HB3 LEU 35 20.000% * 0.4853% (0.19 0.02 0.02) = 0.485% QB ALA 81 - HB3 LEU 35 20.000% * 0.3003% (0.12 0.02 0.02) = 0.300% Peak 1779 (3.61, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.735, support = 3.12, residual support = 21.3: T HA LYS+ 32 - HB3 LEU 35 33.333% * 87.7629% (0.76 10.00 3.29 23.77) = 87.763% kept HD3 PRO 17 - HB3 LEU 35 33.333% * 6.6651% (0.58 1.00 1.98 5.84) = 6.665% kept HA ALA 24 - HB3 LEU 35 33.333% * 5.5720% (0.52 1.00 1.84 1.26) = 5.572% kept Peak 1780 (3.62, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.679, support = 3.63, residual support = 17.7: T HA LYS+ 32 - HB2 LEU 35 33.333% * 66.9906% (0.83 10.00 3.83 23.77) = 66.991% kept T HD3 PRO 17 - HB2 LEU 35 33.333% * 30.1008% (0.37 10.00 3.29 5.84) = 30.101% kept HA ALA 24 - HB2 LEU 35 33.333% * 2.9086% (0.31 1.00 2.35 1.26) = 2.909% kept Peak 1781 (1.35, 4.27, 55.46 ppm): 22 chemical-shift based assignments, quality = 0.46, support = 4.84, residual support = 115.7: O HB3 LEU 35 - HA LEU 35 4.545% * 71.6082% (0.44 10.0 6.11 159.61) = 71.608% kept QG2 THR 10 - HA LEU 71 4.545% * 11.5961% (0.56 1.0 2.57 6.52) = 11.596% kept HB3 LEU 35 - HA LEU 71 4.545% * 5.9367% (0.39 1.0 1.87 1.60) = 5.937% kept HG3 ARG+ 47 - HA LEU 71 4.545% * 3.4462% (0.57 1.0 0.74 15.99) = 3.446% kept QG2 THR 10 - HA LEU 35 4.545% * 3.2890% (0.63 1.0 0.65 0.02) = 3.289% kept HB2 LYS+ 20 - HA LEU 71 4.545% * 1.3913% (0.58 1.0 0.29 0.02) = 1.391% kept HB3 LEU 28 - HA LEU 71 4.545% * 1.3350% (0.58 1.0 0.28 0.67) = 1.335% kept HG3 ARG+ 47 - HA LEU 35 4.545% * 0.5114% (0.65 1.0 0.10 0.02) = 0.511% HB3 LEU 28 - HA LEU 35 4.545% * 0.1068% (0.66 1.0 0.02 0.44) = 0.107% HB2 LYS+ 20 - HA LEU 35 4.545% * 0.1068% (0.66 1.0 0.02 0.51) = 0.107% QG LYS+ 109 - HA LEU 35 4.545% * 0.1047% (0.65 1.0 0.02 0.02) = 0.105% QG LYS+ 109 - HA LEU 71 4.545% * 0.0926% (0.57 1.0 0.02 0.02) = 0.093% HB3 LEU 7 - HA LEU 35 4.545% * 0.0846% (0.52 1.0 0.02 0.02) = 0.085% HB3 LEU 7 - HA LEU 71 4.545% * 0.0748% (0.46 1.0 0.02 0.02) = 0.075% QG LYS+ 120 - HA LEU 35 4.545% * 0.0716% (0.44 1.0 0.02 0.02) = 0.072% QG LYS+ 120 - HA LEU 71 4.545% * 0.0633% (0.39 1.0 0.02 0.02) = 0.063% HG3 LYS+ 58 - HA LEU 35 4.545% * 0.0342% (0.21 1.0 0.02 0.10) = 0.034% HG LEU 28 - HA LEU 35 4.545% * 0.0342% (0.21 1.0 0.02 0.44) = 0.034% HG3 LYS+ 58 - HA LEU 71 4.545% * 0.0302% (0.19 1.0 0.02 0.12) = 0.030% HG LEU 28 - HA LEU 71 4.545% * 0.0302% (0.19 1.0 0.02 0.67) = 0.030% HG2 LYS+ 20 - HA LEU 35 4.545% * 0.0276% (0.17 1.0 0.02 0.51) = 0.028% HG2 LYS+ 20 - HA LEU 71 4.545% * 0.0244% (0.15 1.0 0.02 0.02) = 0.024% Peak 1782 (1.80, 4.27, 55.46 ppm): 18 chemical-shift based assignments, quality = 0.273, support = 4.78, residual support = 128.5: O T HB2 LEU 35 - HA LEU 35 5.556% * 40.1516% (0.28 10.0 10.00 6.08 159.61) = 40.152% kept O T HG LEU 35 - HA LEU 35 5.556% * 40.1516% (0.28 10.0 10.00 5.52 159.61) = 40.152% kept T HB2 LEU 35 - HA LEU 71 5.556% * 6.6352% (0.25 1.0 10.00 0.37 1.60) = 6.635% kept T HG LEU 35 - HA LEU 71 5.556% * 6.4023% (0.25 1.0 10.00 0.36 1.60) = 6.402% kept QG2 THR 10 - HA LEU 71 5.556% * 2.3552% (0.13 1.0 1.00 2.57 6.52) = 2.355% kept QB GLU- 3 - HA LEU 35 5.556% * 1.1771% (0.41 1.0 1.00 0.40 0.02) = 1.177% kept HB3 MET 46 - HA LEU 35 5.556% * 1.0928% (0.41 1.0 1.00 0.37 0.02) = 1.093% kept HB3 LYS+ 58 - HA LEU 35 5.556% * 1.0785% (0.24 1.0 1.00 0.62 0.10) = 1.079% kept QG2 THR 10 - HA LEU 35 5.556% * 0.6680% (0.14 1.0 1.00 0.65 0.02) = 0.668% QB GLU- 3 - HA LEU 71 5.556% * 0.0524% (0.37 1.0 1.00 0.02 0.02) = 0.052% HB3 MET 46 - HA LEU 71 5.556% * 0.0524% (0.37 1.0 1.00 0.02 2.65) = 0.052% HB3 LYS+ 66 - HA LEU 35 5.556% * 0.0333% (0.23 1.0 1.00 0.02 0.02) = 0.033% HB3 LYS+ 58 - HA LEU 71 5.556% * 0.0310% (0.22 1.0 1.00 0.02 0.12) = 0.031% HD2 LYS+ 20 - HA LEU 35 5.556% * 0.0301% (0.21 1.0 1.00 0.02 0.51) = 0.030% HB3 LYS+ 66 - HA LEU 71 5.556% * 0.0295% (0.21 1.0 1.00 0.02 15.07) = 0.029% HD2 LYS+ 20 - HA LEU 71 5.556% * 0.0267% (0.19 1.0 1.00 0.02 0.02) = 0.027% HB2 LEU 61 - HA LEU 35 5.556% * 0.0171% (0.12 1.0 1.00 0.02 0.02) = 0.017% HB2 LEU 61 - HA LEU 71 5.556% * 0.0151% (0.11 1.0 1.00 0.02 1.95) = 0.015% Peak 1783 (1.09, 1.82, 26.34 ppm): 10 chemical-shift based assignments, quality = 0.522, support = 1.93, residual support = 49.1: T HG3 LYS+ 32 - HG LEU 35 10.000% * 58.3891% (0.78 1.0 10.00 0.61 23.77) = 58.389% kept O T HG3 LYS+ 32 - HG2 LYS+ 32 10.000% * 31.0536% (0.13 10.0 10.00 4.79 112.90) = 31.054% kept HG3 LYS+ 20 - HG LEU 35 10.000% * 3.4573% (0.53 1.0 1.00 0.53 0.51) = 3.457% kept QG2 THR 10 - HG LEU 35 10.000% * 2.2478% (0.22 1.0 1.00 0.84 0.02) = 2.248% kept HG3 LYS+ 20 - HG2 LYS+ 32 10.000% * 2.1557% (0.09 1.0 1.00 2.03 7.51) = 2.156% kept QB ALA 81 - HG LEU 35 10.000% * 1.2400% (0.31 1.0 1.00 0.33 0.02) = 1.240% kept QG2 THR 11 - HG LEU 35 10.000% * 0.6538% (0.63 1.0 1.00 0.08 0.02) = 0.654% QG2 THR 10 - HG2 LYS+ 32 10.000% * 0.4325% (0.04 1.0 1.00 1.00 0.76) = 0.433% QB ALA 81 - HG2 LYS+ 32 10.000% * 0.3452% (0.05 1.0 1.00 0.56 0.14) = 0.345% QG2 THR 11 - HG2 LYS+ 32 10.000% * 0.0251% (0.10 1.0 1.00 0.02 0.02) = 0.025% Peak 1784 (3.61, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1785 (3.83, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1786 (3.61, 0.74, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.887, support = 2.71, residual support = 15.5: HA LYS+ 32 - QD2 LEU 35 33.333% * 57.4526% (1.00 3.36 23.77) = 57.453% kept HD3 PRO 17 - QD2 LEU 35 33.333% * 28.2345% (0.76 2.16 5.84) = 28.235% kept HA ALA 24 - QD2 LEU 35 33.333% * 14.3129% (0.69 1.22 1.26) = 14.313% kept Peak 1787 (2.03, 0.74, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.507, support = 2.18, residual support = 31.3: HB3 LYS+ 34 - QD2 LEU 35 8.333% * 48.5865% (0.38 1.00 4.20 64.31) = 48.587% kept T HB ILE 9 - QD2 LEU 35 8.333% * 17.7278% (0.25 10.00 0.23 0.02) = 17.728% kept HG3 GLN 49 - QD2 LEU 35 8.333% * 13.2890% (0.80 1.00 0.54 0.12) = 13.289% kept HB VAL 114 - QD2 LEU 35 8.333% * 7.6610% (0.98 1.00 0.25 0.02) = 7.661% kept T HB ILE 79 - QD2 LEU 35 8.333% * 5.8322% (0.95 10.00 0.02 0.02) = 5.832% kept QB MET 18 - QD2 LEU 35 8.333% * 4.3494% (1.00 1.00 0.14 0.75) = 4.349% kept HB VAL 97 - QD2 LEU 35 8.333% * 0.6043% (0.98 1.00 0.02 0.02) = 0.604% QB LYS+ 99 - QD2 LEU 35 8.333% * 0.5832% (0.95 1.00 0.02 0.02) = 0.583% QG MET 96 - QD2 LEU 35 8.333% * 0.5832% (0.95 1.00 0.02 0.02) = 0.583% HG3 GLU- 60 - QD2 LEU 35 8.333% * 0.3988% (0.65 1.00 0.02 0.02) = 0.399% HG3 MET 46 - QD2 LEU 35 8.333% * 0.2764% (0.45 1.00 0.02 0.02) = 0.276% QG MET 102 - QD2 LEU 35 8.333% * 0.1080% (0.18 1.00 0.02 0.02) = 0.108% Peak 1788 (8.06, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1789 (7.75, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1790 (8.06, 4.27, 55.46 ppm): 14 chemical-shift based assignments, quality = 0.616, support = 6.63, residual support = 131.3: O HN LEU 35 - HA LEU 35 7.143% * 81.9594% (0.65 10.0 7.75 159.61) = 81.959% kept HN ASP- 30 - HA LEU 35 7.143% * 7.3819% (0.57 1.0 2.04 3.55) = 7.382% kept HN ASP- 30 - HA LEU 71 7.143% * 4.5966% (0.50 1.0 1.44 1.61) = 4.597% kept HN ASP- 54 - HA LEU 71 7.143% * 3.2016% (0.29 1.0 1.72 3.53) = 3.202% kept HN VAL 114 - HA LEU 35 7.143% * 1.1919% (0.57 1.0 0.33 0.02) = 1.192% kept HN LEU 35 - HA LEU 71 7.143% * 1.0566% (0.57 1.0 0.29 1.60) = 1.057% kept HN PHE 91 - HA LEU 35 7.143% * 0.3475% (0.67 1.0 0.08 0.02) = 0.347% HN PHE 91 - HA LEU 71 7.143% * 0.0751% (0.59 1.0 0.02 0.02) = 0.075% HN VAL 114 - HA LEU 71 7.143% * 0.0640% (0.50 1.0 0.02 0.02) = 0.064% HN ASP- 54 - HA LEU 35 7.143% * 0.0422% (0.33 1.0 0.02 0.02) = 0.042% HN LYS+ 92 - HA LEU 35 7.143% * 0.0325% (0.26 1.0 0.02 0.02) = 0.033% HN LYS+ 92 - HA LEU 71 7.143% * 0.0288% (0.23 1.0 0.02 0.02) = 0.029% HN ASP- 44 - HA LEU 35 7.143% * 0.0117% (0.09 1.0 0.02 0.12) = 0.012% HN ASP- 44 - HA LEU 71 7.143% * 0.0104% (0.08 1.0 0.02 0.02) = 0.010% Peak 1791 (7.76, 4.27, 55.46 ppm): 6 chemical-shift based assignments, quality = 0.436, support = 7.12, residual support = 61.4: O HN GLU- 36 - HA LEU 35 16.667% * 89.6080% (0.47 10.0 7.28 63.01) = 89.608% kept HN LYS+ 34 - HA LEU 35 16.667% * 7.6942% (0.11 1.0 7.65 64.31) = 7.694% kept HN GLU- 36 - HA LEU 71 16.667% * 2.0407% (0.41 1.0 0.51 0.74) = 2.041% kept HN SER 45 - HA LEU 35 16.667% * 0.5998% (0.23 1.0 0.27 0.02) = 0.600% HN SER 45 - HA LEU 71 16.667% * 0.0394% (0.21 1.0 0.02 0.20) = 0.039% HN LYS+ 34 - HA LEU 71 16.667% * 0.0178% (0.09 1.0 0.02 0.02) = 0.018% Peak 1792 (7.35, 4.27, 55.46 ppm): 10 chemical-shift based assignments, quality = 0.562, support = 3.41, residual support = 7.4: HN VAL 38 - HA LEU 35 10.000% * 49.3400% (0.63 4.93 12.09) = 49.340% kept HN THR 41 - HA LEU 35 10.000% * 20.6104% (0.44 2.94 5.46) = 20.610% kept HN VAL 38 - HA LEU 71 10.000% * 16.6712% (0.56 1.88 1.55) = 16.671% kept HD22 ASN 12 - HA LEU 35 10.000% * 5.3574% (0.61 0.55 0.37) = 5.357% kept QE PHE 16 - HA LEU 71 10.000% * 2.7207% (0.52 0.33 0.88) = 2.721% kept HD22 ASN 12 - HA LEU 71 10.000% * 2.2446% (0.54 0.26 0.02) = 2.245% kept HN THR 41 - HA LEU 71 10.000% * 1.7917% (0.39 0.29 0.52) = 1.792% kept HN THR 14 - HA LEU 35 10.000% * 1.0464% (0.11 0.63 0.02) = 1.046% kept QE PHE 16 - HA LEU 35 10.000% * 0.1880% (0.59 0.02 0.16) = 0.188% HN THR 14 - HA LEU 71 10.000% * 0.0296% (0.09 0.02 0.02) = 0.030% Peak 1793 (7.76, 1.82, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.385, support = 6.95, residual support = 61.8: HN GLU- 36 - HB2 LEU 35 33.333% * 58.5225% (0.45 7.23 63.01) = 58.522% kept HN LYS+ 34 - HB2 LEU 35 33.333% * 38.7259% (0.31 6.95 64.31) = 38.726% kept HN SER 45 - HB2 LEU 35 33.333% * 2.7517% (0.17 0.87 0.02) = 2.752% kept Peak 1794 (8.06, 1.82, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.922, support = 7.36, residual support = 138.6: O HN LEU 35 - HB2 LEU 35 14.286% * 86.5573% (0.94 10.0 8.10 159.61) = 86.557% kept HN ASP- 30 - HB2 LEU 35 14.286% * 11.6049% (0.83 1.0 3.04 3.55) = 11.605% kept HN VAL 114 - HB2 LEU 35 14.286% * 1.1463% (0.83 1.0 0.30 0.02) = 1.146% kept HN PHE 91 - HB2 LEU 35 14.286% * 0.3670% (0.98 1.0 0.08 0.02) = 0.367% HN LYS+ 92 - HB2 LEU 35 14.286% * 0.2677% (0.37 1.0 0.16 0.02) = 0.268% HN ASP- 54 - HB2 LEU 35 14.286% * 0.0445% (0.48 1.0 0.02 0.02) = 0.045% HN ASP- 44 - HB2 LEU 35 14.286% * 0.0124% (0.13 1.0 0.02 0.12) = 0.012% Peak 1795 (7.77, 1.35, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.635, support = 7.1, residual support = 56.6: HN GLU- 36 - HB3 LEU 35 33.333% * 89.7288% (0.68 7.65 63.01) = 89.729% kept HN LEU 37 - HB3 LEU 35 33.333% * 8.2747% (0.17 2.84 1.21) = 8.275% kept HN SER 45 - HB3 LEU 35 33.333% * 1.9965% (0.43 0.27 0.02) = 1.996% kept Peak 1796 (8.06, 1.35, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.702, support = 7.82, residual support = 144.3: O HN LEU 35 - HB3 LEU 35 14.286% * 90.2528% (0.72 10.0 8.53 159.61) = 90.253% kept HN ASP- 30 - HB3 LEU 35 14.286% * 6.8437% (0.64 1.0 1.72 3.55) = 6.844% kept HN VAL 114 - HB3 LEU 35 14.286% * 1.3347% (0.64 1.0 0.33 0.02) = 1.335% kept HN ASP- 44 - HB3 LEU 35 14.286% * 0.8605% (0.10 1.0 1.33 0.12) = 0.861% HN PHE 91 - HB3 LEU 35 14.286% * 0.3826% (0.75 1.0 0.08 0.02) = 0.383% HN LYS+ 92 - HB3 LEU 35 14.286% * 0.2791% (0.29 1.0 0.16 0.02) = 0.279% HN ASP- 54 - HB3 LEU 35 14.286% * 0.0464% (0.37 1.0 0.02 0.02) = 0.046% Peak 1797 (7.74, 1.82, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.684, support = 6.21, residual support = 57.6: HN LYS+ 34 - HG LEU 35 25.000% * 87.8431% (0.76 6.65 64.31) = 87.843% kept HN LYS+ 34 - HG2 LYS+ 32 25.000% * 8.4074% (0.12 3.94 13.57) = 8.407% kept HN THR 42 - HG LEU 35 25.000% * 3.5458% (0.18 1.11 0.02) = 3.546% kept HN THR 42 - HG2 LYS+ 32 25.000% * 0.2037% (0.03 0.40 0.10) = 0.204% Peak 1798 (8.07, 1.82, 26.34 ppm): 14 chemical-shift based assignments, quality = 0.609, support = 5.77, residual support = 95.4: HN LEU 35 - HG LEU 35 7.143% * 58.1866% (0.63 7.94 159.61) = 58.187% kept HN ASP- 30 - HG LEU 35 7.143% * 27.8024% (0.81 2.96 3.55) = 27.802% kept HN ASP- 30 - HG2 LYS+ 32 7.143% * 5.0497% (0.13 3.32 10.90) = 5.050% kept HN LEU 35 - HG2 LYS+ 32 7.143% * 4.3493% (0.10 3.67 23.77) = 4.349% kept HN VAL 114 - HG LEU 35 7.143% * 1.6835% (0.50 0.29 0.02) = 1.683% kept HN PHE 91 - HG2 LYS+ 32 7.143% * 0.9656% (0.11 0.75 1.14) = 0.966% HN VAL 114 - HG2 LYS+ 32 7.143% * 0.7289% (0.08 0.77 0.29) = 0.729% HN PHE 91 - HG LEU 35 7.143% * 0.6555% (0.69 0.08 0.02) = 0.655% HN LYS+ 92 - HG LEU 35 7.143% * 0.2958% (0.16 0.16 0.02) = 0.296% HN ASP- 54 - HG LEU 35 7.143% * 0.1393% (0.60 0.02 0.02) = 0.139% HN LYS+ 92 - HG2 LYS+ 32 7.143% * 0.0713% (0.03 0.23 0.02) = 0.071% HN LEU 71 - HG LEU 35 7.143% * 0.0427% (0.18 0.02 1.60) = 0.043% HN ASP- 54 - HG2 LYS+ 32 7.143% * 0.0225% (0.10 0.02 0.02) = 0.023% HN LEU 71 - HG2 LYS+ 32 7.143% * 0.0069% (0.03 0.02 0.77) = 0.007% Peak 1799 (8.73, 1.82, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 3.46, residual support = 35.1: HN LYS+ 32 - HG LEU 35 25.000% * 36.5755% (0.71 2.15 23.77) = 36.576% kept HN LYS+ 20 - HG LEU 35 25.000% * 30.7046% (0.81 1.60 0.51) = 30.705% kept HN LYS+ 32 - HG2 LYS+ 32 25.000% * 22.5833% (0.12 8.21 112.90) = 22.583% kept HN LYS+ 20 - HG2 LYS+ 32 25.000% * 10.1366% (0.13 3.26 7.51) = 10.137% kept Peak 1800 (8.73, 0.60, 26.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1801 (6.50, 0.74, 22.78 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 3.15, residual support = 11.9: T QE TYR 22 - QD2 LEU 35 100.000% *100.0000% (0.99 10.00 3.15 11.88) = 100.000% kept Peak 1802 (7.33, 0.74, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.887, support = 2.89, residual support = 8.07: HN VAL 38 - QD2 LEU 35 20.000% * 49.5671% (0.92 3.65 12.09) = 49.567% kept HN THR 41 - QD2 LEU 35 20.000% * 37.4787% (0.99 2.57 5.46) = 37.479% kept HD22 ASN 12 - QD2 LEU 35 20.000% * 7.9110% (0.45 1.20 0.37) = 7.911% kept HN THR 14 - QD2 LEU 35 20.000% * 4.1889% (0.53 0.54 0.02) = 4.189% kept QE PHE 16 - QD2 LEU 35 20.000% * 0.8543% (0.41 0.14 0.16) = 0.854% Peak 1803 (7.75, 0.74, 22.78 ppm): 2 chemical-shift based assignments, quality = 0.413, support = 7.65, residual support = 63.9: HN LYS+ 34 - QD2 LEU 35 50.000% * 64.8214% (0.49 7.79 64.31) = 64.821% kept HN GLU- 36 - QD2 LEU 35 50.000% * 35.1786% (0.28 7.40 63.01) = 35.179% kept Peak 1804 (8.06, 0.74, 22.78 ppm): 7 chemical-shift based assignments, quality = 0.908, support = 7.33, residual support = 128.4: HN LEU 35 - QD2 LEU 35 14.286% * 80.1615% (1.00 8.73 159.61) = 80.161% kept HN ASP- 30 - QD2 LEU 35 14.286% * 12.7325% (0.61 2.28 3.55) = 12.732% kept HN ASP- 44 - QD2 LEU 35 14.286% * 3.2169% (0.28 1.26 0.12) = 3.217% kept HN VAL 114 - QD2 LEU 35 14.286% * 2.2295% (0.98 0.25 0.02) = 2.229% kept HN LYS+ 92 - QD2 LEU 35 14.286% * 0.8703% (0.61 0.16 0.02) = 0.870% HN PHE 91 - QD2 LEU 35 14.286% * 0.7383% (0.98 0.08 0.02) = 0.738% HN ASP- 54 - QD2 LEU 35 14.286% * 0.0512% (0.28 0.02 0.02) = 0.051% Peak 1805 (8.31, 0.74, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.933, support = 2.58, residual support = 6.63: HN VAL 39 - QD2 LEU 35 11.111% * 75.7524% (0.98 3.26 8.66) = 75.752% kept HN GLN 56 - QD2 LEU 35 11.111% * 13.2180% (0.84 0.67 0.31) = 13.218% kept HN LEU 28 - QD2 LEU 35 11.111% * 6.0147% (0.95 0.27 0.44) = 6.015% kept HN MET 102 - QD2 LEU 35 11.111% * 3.6271% (0.65 0.24 0.02) = 3.627% kept HN GLU- 101 - QD2 LEU 35 11.111% * 0.9166% (0.34 0.11 0.02) = 0.917% HN ASP- 112 - QD2 LEU 35 11.111% * 0.1619% (0.34 0.02 0.02) = 0.162% HN ASP- 83 - QD2 LEU 35 11.111% * 0.1619% (0.34 0.02 0.02) = 0.162% HN GLU- 3 - QD2 LEU 35 11.111% * 0.0831% (0.18 0.02 0.02) = 0.083% HN SER 103 - QD2 LEU 35 11.111% * 0.0642% (0.14 0.02 0.02) = 0.064% Peak 1806 (0.98, 2.17, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.782, support = 5.06, residual support = 26.9: QG2 VAL 43 - HB2 GLU- 36 25.000% * 46.4035% (0.84 5.58 23.39) = 46.403% kept QG2 THR 41 - HB2 GLU- 36 25.000% * 43.1231% (0.86 5.06 32.38) = 43.123% kept QG1 VAL 43 - HB2 GLU- 36 25.000% * 8.0954% (0.25 3.23 23.39) = 8.095% kept QG1 VAL 38 - HB2 GLU- 36 25.000% * 2.3781% (0.18 1.33 9.29) = 2.378% kept Peak 1807 (4.62, 2.76, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.872, support = 3.64, residual support = 14.0: HA THR 42 - HG2 GLU- 36 16.667% * 78.9791% (0.90 4.40 17.64) = 78.979% kept HA TRP 117 - HG2 GLU- 36 16.667% * 15.3981% (0.90 0.86 0.52) = 15.398% kept HA ASP- 15 - HG2 GLU- 36 16.667% * 4.2377% (0.37 0.58 0.02) = 4.238% kept HA PRO 17 - HG2 GLU- 36 16.667% * 1.2490% (0.24 0.26 0.02) = 1.249% kept HA ASP- 112 - HG2 GLU- 36 16.667% * 0.0680% (0.17 0.02 0.02) = 0.068% HA ASP- 105 - HG2 GLU- 36 16.667% * 0.0680% (0.17 0.02 0.02) = 0.068% Peak 1808 (4.62, 2.20, 37.66 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 3.31, residual support = 14.4: HA THR 42 - HG3 GLU- 36 25.000% * 81.4464% (0.98 3.91 17.64) = 81.446% kept HA TRP 117 - HG3 GLU- 36 25.000% * 13.3734% (0.75 0.84 0.52) = 13.373% kept HA ASP- 15 - HG3 GLU- 36 25.000% * 2.9647% (0.55 0.25 0.02) = 2.965% kept HA PRO 17 - HG3 GLU- 36 25.000% * 2.2155% (0.40 0.26 0.02) = 2.215% kept Peak 1809 (4.62, 2.17, 30.22 ppm): 6 chemical-shift based assignments, quality = 0.802, support = 2.44, residual support = 13.6: HA THR 42 - HB2 GLU- 36 16.667% * 76.3416% (0.84 3.01 17.64) = 76.342% kept HA TRP 117 - HB2 GLU- 36 16.667% * 17.2921% (0.84 0.68 0.52) = 17.292% kept HA ASP- 15 - HB2 GLU- 36 16.667% * 4.4087% (0.34 0.43 0.02) = 4.409% kept HA PRO 17 - HB2 GLU- 36 16.667% * 1.7653% (0.23 0.26 0.02) = 1.765% kept HA ASP- 112 - HB2 GLU- 36 16.667% * 0.0962% (0.16 0.02 0.02) = 0.096% HA ASP- 105 - HB2 GLU- 36 16.667% * 0.0962% (0.16 0.02 0.02) = 0.096% Peak 1810 (1.76, 3.94, 61.28 ppm): 11 chemical-shift based assignments, quality = 0.545, support = 3.33, residual support = 23.2: HB2 LEU 37 - HA GLU- 36 9.091% * 40.1906% (0.41 6.31 52.70) = 40.191% kept QB ARG+ 78 - HA GLU- 36 9.091% * 19.4309% (0.71 1.79 9.10) = 19.431% kept QD1 LEU 71 - HA GLU- 36 9.091% * 18.2617% (0.73 1.64 0.74) = 18.262% kept HB3 LYS+ 58 - HA GLU- 36 9.091% * 6.5652% (0.44 0.96 0.02) = 6.565% kept HB3 LEU 71 - HA GLU- 36 9.091% * 5.5654% (0.59 0.62 0.74) = 5.565% kept QB LYS+ 109 - HA GLU- 36 9.091% * 4.2735% (0.72 0.39 0.02) = 4.274% kept QG2 THR 10 - HA GLU- 36 9.091% * 3.2958% (0.22 0.97 0.02) = 3.296% kept HB3 LYS+ 66 - HA GLU- 36 9.091% * 1.1134% (0.23 0.32 0.02) = 1.113% kept HD2 LYS+ 34 - HA GLU- 36 9.091% * 1.1083% (0.56 0.13 7.79) = 1.108% kept HB2 LEU 61 - HA GLU- 36 9.091% * 0.1184% (0.39 0.02 0.02) = 0.118% HD2 LYS+ 20 - HA GLU- 36 9.091% * 0.0768% (0.25 0.02 0.02) = 0.077% Peak 1811 (0.95, 3.94, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.296, support = 4.96, residual support = 28.7: QG2 VAL 43 - HA GLU- 36 20.000% * 51.3614% (0.36 5.10 23.39) = 51.361% kept QD1 LEU 37 - HA GLU- 36 20.000% * 21.9237% (0.11 6.87 52.70) = 21.924% kept QG2 THR 41 - HA GLU- 36 20.000% * 15.8816% (0.11 4.98 32.38) = 15.882% kept HG LEU 57 - HA GLU- 36 20.000% * 9.1428% (0.66 0.49 0.21) = 9.143% kept HG3 ARG+ 74 - HA GLU- 36 20.000% * 1.6904% (0.63 0.09 0.02) = 1.690% kept Peak 1812 (0.88, 3.94, 61.28 ppm): 8 chemical-shift based assignments, quality = 0.417, support = 3.04, residual support = 27.8: QD2 LEU 37 - HA GLU- 36 12.500% * 47.0928% (0.36 4.32 52.70) = 47.093% kept QG2 VAL 38 - HA GLU- 36 12.500% * 31.3161% (0.41 2.47 9.29) = 31.316% kept QD1 LEU 50 - HA GLU- 36 12.500% * 20.4274% (0.59 1.14 0.44) = 20.427% kept QD1 LEU 7 - HA GLU- 36 12.500% * 0.4326% (0.71 0.02 0.02) = 0.433% QG1 VAL 114 - HA GLU- 36 12.500% * 0.3889% (0.63 0.02 0.02) = 0.389% QD1 LEU 68 - HA GLU- 36 12.500% * 0.1843% (0.30 0.02 0.63) = 0.184% QD1 ILE 9 - HA GLU- 36 12.500% * 0.0887% (0.14 0.02 0.02) = 0.089% QG1 VAL 84 - HA GLU- 36 12.500% * 0.0692% (0.11 0.02 0.02) = 0.069% Peak 1813 (0.70, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.659, support = 0.765, residual support = 0.417: QG1 VAL 4 - HA GLU- 36 16.667% * 34.4880% (0.63 1.07 0.59) = 34.488% kept QD1 LEU 57 - HA GLU- 36 16.667% * 25.9848% (0.68 0.75 0.21) = 25.985% kept QG2 VAL 4 - HA GLU- 36 16.667% * 23.0068% (0.68 0.67 0.59) = 23.007% kept QG2 VAL 73 - HA GLU- 36 16.667% * 12.5656% (0.69 0.36 0.02) = 12.566% kept QD1 ILE 79 - HA GLU- 36 16.667% * 3.2663% (0.68 0.09 0.55) = 3.266% kept QG1 VAL 82 - HA GLU- 36 16.667% * 0.6885% (0.68 0.02 0.02) = 0.689% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1814 (0.97, 1.97, 30.22 ppm): 4 chemical-shift based assignments, quality = 0.758, support = 5.11, residual support = 25.7: QG2 VAL 43 - HB3 GLU- 36 25.000% * 60.5937% (0.89 5.51 23.39) = 60.594% kept QG2 THR 41 - HB3 GLU- 36 25.000% * 35.5701% (0.59 4.91 32.38) = 35.570% kept HG LEU 57 - HB3 GLU- 36 25.000% * 2.7028% (0.31 0.71 0.21) = 2.703% kept HG3 ARG+ 74 - HB3 GLU- 36 25.000% * 1.1333% (0.28 0.33 0.02) = 1.133% kept Peak 1815 (4.18, 1.97, 30.22 ppm): 9 chemical-shift based assignments, quality = 0.681, support = 4.71, residual support = 39.3: HA LEU 37 - HB3 GLU- 36 11.111% * 73.8602% (0.69 5.88 52.70) = 73.860% kept HA GLU- 89 - HB3 GLU- 36 11.111% * 21.0107% (0.69 1.67 1.42) = 21.011% kept HB THR 14 - HB3 GLU- 36 11.111% * 3.9369% (0.62 0.35 0.83) = 3.937% kept HA THR 85 - HB3 GLU- 36 11.111% * 0.2745% (0.76 0.02 0.02) = 0.275% HA LYS+ 118 - HB3 GLU- 36 11.111% * 0.2126% (0.59 0.02 0.02) = 0.213% HA GLU- 98 - HB3 GLU- 36 11.111% * 0.1861% (0.51 0.02 0.02) = 0.186% HA1 GLY 76 - HB3 GLU- 36 11.111% * 0.1861% (0.51 0.02 0.02) = 0.186% HA THR 2 - HB3 GLU- 36 11.111% * 0.1729% (0.48 0.02 0.02) = 0.173% HA VAL 84 - HB3 GLU- 36 11.111% * 0.1600% (0.44 0.02 0.02) = 0.160% Peak 1816 (4.20, 2.17, 30.22 ppm): 12 chemical-shift based assignments, quality = 0.203, support = 3.6, residual support = 27.8: T HA LEU 37 - HB2 GLU- 36 8.333% * 51.5120% (0.20 10.00 5.46 52.70) = 51.512% kept T HA GLU- 89 - HB2 GLU- 36 8.333% * 44.9022% (0.20 10.00 1.74 1.42) = 44.902% kept HA LYS+ 92 - HB2 GLU- 36 8.333% * 1.6059% (0.51 1.00 0.25 0.02) = 1.606% kept HB THR 14 - HB2 GLU- 36 8.333% * 0.7377% (0.16 1.00 0.36 0.83) = 0.738% HA1 GLY 76 - HB2 GLU- 36 8.333% * 0.2309% (0.90 1.00 0.02 0.02) = 0.231% HA THR 2 - HB2 GLU- 36 8.333% * 0.2293% (0.90 1.00 0.02 0.02) = 0.229% HA THR 85 - HB2 GLU- 36 8.333% * 0.2136% (0.84 1.00 0.02 0.02) = 0.214% HA LYS+ 118 - HB2 GLU- 36 8.333% * 0.2131% (0.14 1.00 0.12 0.02) = 0.213% HA LYS+ 99 - HB2 GLU- 36 8.333% * 0.1310% (0.51 1.00 0.02 0.02) = 0.131% HB THR 2 - HB2 GLU- 36 8.333% * 0.1310% (0.51 1.00 0.02 0.02) = 0.131% HB THR 85 - HB2 GLU- 36 8.333% * 0.0577% (0.23 1.00 0.02 0.02) = 0.058% HA ALA 116 - HB2 GLU- 36 8.333% * 0.0357% (0.14 1.00 0.02 0.02) = 0.036% Peak 1817 (1.75, 2.76, 37.66 ppm): 11 chemical-shift based assignments, quality = 0.921, support = 4.09, residual support = 14.3: T QB ARG+ 78 - HG2 GLU- 36 9.091% * 72.3626% (0.98 10.00 4.43 9.10) = 72.363% kept HB2 LEU 37 - HG2 GLU- 36 9.091% * 14.4961% (0.75 1.00 5.23 52.70) = 14.496% kept QD1 LEU 71 - HG2 GLU- 36 9.091% * 4.5195% (0.96 1.00 1.27 0.74) = 4.520% kept HB3 LEU 71 - HG2 GLU- 36 9.091% * 4.2132% (0.93 1.00 1.23 0.74) = 4.213% kept QB LYS+ 109 - HG2 GLU- 36 9.091% * 1.3259% (0.97 1.00 0.37 0.02) = 1.326% kept HB3 LYS+ 58 - HG2 GLU- 36 9.091% * 1.1086% (0.62 1.00 0.48 0.02) = 1.109% kept QG2 THR 10 - HG2 GLU- 36 9.091% * 1.0817% (0.31 1.00 0.95 0.02) = 1.082% kept HD2 LYS+ 34 - HG2 GLU- 36 9.091% * 0.7263% (0.90 1.00 0.22 7.79) = 0.726% T HB3 LYS+ 66 - HG2 GLU- 36 9.091% * 0.1270% (0.17 10.00 0.02 0.02) = 0.127% HB2 LEU 61 - HG2 GLU- 36 9.091% * 0.0247% (0.33 1.00 0.02 0.02) = 0.025% HD2 LYS+ 20 - HG2 GLU- 36 9.091% * 0.0144% (0.19 1.00 0.02 0.02) = 0.014% Peak 1818 (1.75, 2.20, 37.66 ppm): 10 chemical-shift based assignments, quality = 0.886, support = 2.48, residual support = 25.7: HB2 LEU 37 - HG3 GLU- 36 10.000% * 45.7250% (0.90 4.01 52.70) = 45.725% kept HB3 LEU 71 - HG3 GLU- 36 10.000% * 17.7207% (0.98 1.43 0.74) = 17.721% kept QB ARG+ 78 - HG3 GLU- 36 10.000% * 15.3972% (0.90 1.35 9.10) = 15.397% kept QD1 LEU 71 - HG3 GLU- 36 10.000% * 13.1756% (0.85 1.23 0.74) = 13.176% kept QB LYS+ 109 - HG3 GLU- 36 10.000% * 2.7238% (0.88 0.25 0.02) = 2.724% kept HB3 LYS+ 58 - HG3 GLU- 36 10.000% * 2.6316% (0.65 0.32 0.02) = 2.632% kept QG2 THR 10 - HG3 GLU- 36 10.000% * 2.2871% (0.32 0.57 0.02) = 2.287% kept HD2 LYS+ 34 - HG3 GLU- 36 10.000% * 0.2467% (0.98 0.02 7.79) = 0.247% HB2 LEU 61 - HG3 GLU- 36 10.000% * 0.0489% (0.19 0.02 0.02) = 0.049% HD2 LYS+ 33 - HG3 GLU- 36 10.000% * 0.0433% (0.17 0.02 1.71) = 0.043% Peak 1819 (0.99, 2.20, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.727, support = 4.53, residual support = 26.9: QG2 THR 41 - HG3 GLU- 36 16.667% * 43.0378% (0.93 4.34 32.38) = 43.038% kept QG2 VAL 43 - HG3 GLU- 36 16.667% * 35.6319% (0.55 6.00 23.39) = 35.632% kept QG1 VAL 43 - HG3 GLU- 36 16.667% * 18.5523% (0.63 2.74 23.39) = 18.552% kept QG1 VAL 38 - HG3 GLU- 36 16.667% * 2.6741% (0.52 0.48 9.29) = 2.674% kept QG2 THR 106 - HG3 GLU- 36 16.667% * 0.0715% (0.33 0.02 0.02) = 0.072% QG2 THR 62 - HG3 GLU- 36 16.667% * 0.0323% (0.15 0.02 0.02) = 0.032% Peak 1820 (0.98, 2.76, 37.66 ppm): 5 chemical-shift based assignments, quality = 0.804, support = 5.84, residual support = 27.1: QG2 THR 41 - HG2 GLU- 36 20.000% * 44.4915% (0.98 5.71 32.38) = 44.491% kept QG2 VAL 43 - HG2 GLU- 36 20.000% * 41.1391% (0.75 6.91 23.39) = 41.139% kept QG1 VAL 43 - HG2 GLU- 36 20.000% * 12.3213% (0.44 3.53 23.39) = 12.321% kept QG1 VAL 38 - HG2 GLU- 36 20.000% * 2.0173% (0.33 0.76 9.29) = 2.017% kept QG2 THR 106 - HG2 GLU- 36 20.000% * 0.0308% (0.19 0.02 0.02) = 0.031% Peak 1821 (7.33, 3.94, 61.28 ppm): 5 chemical-shift based assignments, quality = 0.576, support = 6.67, residual support = 20.4: HN THR 41 - HA GLU- 36 20.000% * 52.1561% (0.68 7.45 32.38) = 52.156% kept HN VAL 38 - HA GLU- 36 20.000% * 35.4024% (0.47 7.22 9.29) = 35.402% kept HN THR 14 - HA GLU- 36 20.000% * 8.0465% (0.61 1.27 0.83) = 8.047% kept HD22 ASN 12 - HA GLU- 36 20.000% * 4.3684% (0.14 2.91 2.58) = 4.368% kept QE PHE 16 - HA GLU- 36 20.000% * 0.0265% (0.13 0.02 0.02) = 0.027% Peak 1822 (7.76, 3.94, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.504, support = 7.08, residual support = 115.4: O HN GLU- 36 - HA GLU- 36 33.333% * 81.3719% (0.59 10.0 7.25 131.71) = 81.372% kept O HN LEU 37 - HA GLU- 36 33.333% * 15.6796% (0.11 10.0 7.25 52.70) = 15.680% kept HN SER 45 - HA GLU- 36 33.333% * 2.9485% (0.33 1.0 1.29 0.02) = 2.948% kept Peak 1823 (7.87, 3.94, 61.28 ppm): 3 chemical-shift based assignments, quality = 0.605, support = 3.2, residual support = 4.07: HN GLY 40 - HA GLU- 36 33.333% * 98.9396% (0.61 3.24 4.11) = 98.940% kept HN LYS+ 118 - HA GLU- 36 33.333% * 0.7321% (0.73 0.02 0.02) = 0.732% HN VAL 97 - HA GLU- 36 33.333% * 0.3282% (0.33 0.02 0.02) = 0.328% Peak 1824 (8.03, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.527, support = 3.75, residual support = 24.8: HN ASP- 44 - HA GLU- 36 16.667% * 59.0395% (0.73 2.74 6.01) = 59.039% kept HN LEU 35 - HA GLU- 36 16.667% * 33.7413% (0.18 6.28 63.01) = 33.741% kept HN LYS+ 92 - HA GLU- 36 16.667% * 5.4820% (0.61 0.30 0.02) = 5.482% kept HN PHE 91 - HA GLU- 36 16.667% * 0.9924% (0.14 0.23 0.02) = 0.992% HN VAL 114 - HA GLU- 36 16.667% * 0.6487% (0.27 0.08 0.02) = 0.649% HN LYS+ 109 - HA GLU- 36 16.667% * 0.0960% (0.16 0.02 0.02) = 0.096% Peak 1825 (8.30, 3.94, 61.28 ppm): 6 chemical-shift based assignments, quality = 0.485, support = 4.49, residual support = 4.74: HN VAL 39 - HA GLU- 36 16.667% * 66.2460% (0.50 6.09 6.85) = 66.246% kept HN GLN 56 - HA GLU- 36 16.667% * 14.8303% (0.33 2.09 0.90) = 14.830% kept HN LEU 28 - HA GLU- 36 16.667% * 9.5845% (0.44 1.00 0.52) = 9.585% kept HN MET 102 - HA GLU- 36 16.667% * 8.6416% (0.71 0.57 0.23) = 8.642% kept HN SER 103 - HA GLU- 36 16.667% * 0.5999% (0.30 0.09 0.02) = 0.600% HN ASP- 55 - HA GLU- 36 16.667% * 0.0977% (0.23 0.02 0.02) = 0.098% Peak 1826 (7.33, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 5.89, residual support = 19.4: HN THR 41 - HB2 GLU- 36 20.000% * 47.8810% (0.90 6.53 32.38) = 47.881% kept HN VAL 38 - HB2 GLU- 36 20.000% * 39.5559% (0.76 6.44 9.29) = 39.556% kept HN THR 14 - HB2 GLU- 36 20.000% * 7.2822% (0.59 1.53 0.83) = 7.282% kept HD22 ASN 12 - HB2 GLU- 36 20.000% * 5.1011% (0.31 2.03 2.58) = 5.101% kept QE PHE 16 - HB2 GLU- 36 20.000% * 0.1798% (0.28 0.08 0.02) = 0.180% Peak 1827 (7.77, 2.17, 30.22 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 6.63, residual support = 120.0: O HN GLU- 36 - HB2 GLU- 36 33.333% * 87.5613% (0.86 10.0 6.83 131.71) = 87.561% kept HN LEU 37 - HB2 GLU- 36 33.333% * 8.7888% (0.25 1.0 6.83 52.70) = 8.789% kept HN SER 45 - HB2 GLU- 36 33.333% * 3.6500% (0.59 1.0 1.22 0.02) = 3.650% kept Peak 1828 (8.04, 2.17, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.631, support = 3.84, residual support = 30.6: HN ASP- 44 - HB2 GLU- 36 20.000% * 48.3246% (0.86 2.72 6.01) = 48.325% kept HN LEU 35 - HB2 GLU- 36 20.000% * 44.0041% (0.37 5.69 63.01) = 44.004% kept HN LYS+ 92 - HB2 GLU- 36 20.000% * 5.5844% (0.87 0.31 0.02) = 5.584% kept HN PHE 91 - HB2 GLU- 36 20.000% * 1.2331% (0.31 0.19 0.02) = 1.233% kept HN VAL 114 - HB2 GLU- 36 20.000% * 0.8538% (0.51 0.08 0.02) = 0.854% Peak 1829 (8.33, 2.17, 30.22 ppm): 10 chemical-shift based assignments, quality = 0.599, support = 2.78, residual support = 3.83: HN VAL 39 - HB2 GLU- 36 10.000% * 51.8686% (0.55 4.38 6.85) = 51.869% kept HN GLN 56 - HB2 GLU- 36 10.000% * 23.4923% (0.76 1.44 0.90) = 23.492% kept HN LEU 28 - HB2 GLU- 36 10.000% * 12.6656% (0.62 0.94 0.52) = 12.666% kept HN THR 11 - HB2 GLU- 36 10.000% * 5.3159% (0.34 0.73 0.02) = 5.316% kept HN GLU- 101 - HB2 GLU- 36 10.000% * 2.7159% (0.87 0.14 0.02) = 2.716% kept HN ASN 88 - HB2 GLU- 36 10.000% * 2.6068% (0.62 0.19 0.02) = 2.607% kept HN ASP- 112 - HB2 GLU- 36 10.000% * 0.3769% (0.87 0.02 0.02) = 0.377% HN ASP- 83 - HB2 GLU- 36 10.000% * 0.3769% (0.87 0.02 0.02) = 0.377% HN GLU- 3 - HB2 GLU- 36 10.000% * 0.3128% (0.73 0.02 0.02) = 0.313% HN ASP- 105 - HB2 GLU- 36 10.000% * 0.2683% (0.62 0.02 0.02) = 0.268% Peak 1830 (7.33, 1.97, 30.22 ppm): 5 chemical-shift based assignments, quality = 0.721, support = 6.14, residual support = 20.6: HN THR 41 - HB3 GLU- 36 20.000% * 52.9126% (0.84 6.84 32.38) = 52.913% kept HN VAL 38 - HB3 GLU- 36 20.000% * 35.8655% (0.59 6.62 9.29) = 35.866% kept HN THR 14 - HB3 GLU- 36 20.000% * 8.3592% (0.76 1.19 0.83) = 8.359% kept HD22 ASN 12 - HB3 GLU- 36 20.000% * 2.8334% (0.18 1.71 2.58) = 2.833% kept QE PHE 16 - HB3 GLU- 36 20.000% * 0.0293% (0.16 0.02 0.02) = 0.029% Peak 1831 (7.78, 1.97, 30.22 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 6.82, residual support = 116.5: O HN GLU- 36 - HB3 GLU- 36 33.333% * 82.8795% (0.90 10.0 7.02 131.71) = 82.880% kept HN LEU 37 - HB3 GLU- 36 33.333% * 14.0196% (0.44 1.0 6.93 52.70) = 14.020% kept HN SER 45 - HB3 GLU- 36 33.333% * 3.1009% (0.79 1.0 0.86 0.02) = 3.101% kept Peak 1832 (8.33, 1.97, 30.22 ppm): 11 chemical-shift based assignments, quality = 0.76, support = 2.9, residual support = 4.0: HN VAL 39 - HB3 GLU- 36 9.091% * 54.3370% (0.76 4.38 6.85) = 54.337% kept HN GLN 56 - HB3 GLU- 36 9.091% * 21.1919% (0.89 1.46 0.90) = 21.192% kept HN LEU 28 - HB3 GLU- 36 9.091% * 13.8617% (0.81 1.04 0.52) = 13.862% kept HN GLU- 101 - HB3 GLU- 36 9.091% * 5.7667% (0.73 0.49 0.02) = 5.767% kept HN MET 102 - HB3 GLU- 36 9.091% * 3.3434% (0.20 1.01 0.23) = 3.343% kept HN ASN 88 - HB3 GLU- 36 9.091% * 0.6637% (0.41 0.10 0.02) = 0.664% HN ASP- 112 - HB3 GLU- 36 9.091% * 0.2378% (0.73 0.02 0.02) = 0.238% HN ASP- 83 - HB3 GLU- 36 9.091% * 0.2378% (0.73 0.02 0.02) = 0.238% HN GLU- 3 - HB3 GLU- 36 9.091% * 0.1681% (0.51 0.02 0.02) = 0.168% HN ASP- 105 - HB3 GLU- 36 9.091% * 0.1331% (0.41 0.02 0.02) = 0.133% HN THR 11 - HB3 GLU- 36 9.091% * 0.0588% (0.18 0.02 0.02) = 0.059% Peak 1833 (7.77, 2.76, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.795, support = 6.89, residual support = 113.1: HN GLU- 36 - HG2 GLU- 36 33.333% * 78.3549% (0.93 7.34 131.71) = 78.355% kept HN LEU 37 - HG2 GLU- 36 33.333% * 18.8254% (0.27 6.00 52.70) = 18.825% kept HN SER 45 - HG2 GLU- 36 33.333% * 2.8197% (0.63 0.39 0.02) = 2.820% kept Peak 1834 (7.77, 2.20, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.777, support = 6.15, residual support = 109.1: HN GLU- 36 - HG3 GLU- 36 33.333% * 74.6178% (0.93 6.51 131.71) = 74.618% kept HN LEU 37 - HG3 GLU- 36 33.333% * 20.6225% (0.27 6.12 52.70) = 20.623% kept HN SER 45 - HG3 GLU- 36 33.333% * 4.7597% (0.63 0.61 0.02) = 4.760% kept Peak 1835 (7.80, 4.17, 57.08 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 6.91, residual support = 136.9: O HN LEU 37 - HA LEU 37 16.667% * 82.7683% (0.81 10.0 7.54 159.80) = 82.768% kept HN GLU- 36 - HA LEU 37 16.667% * 8.5686% (0.26 1.0 6.47 52.70) = 8.569% kept HN LEU 37 - HA GLU- 89 16.667% * 5.6281% (0.93 1.0 1.18 1.65) = 5.628% kept HN GLU- 36 - HA GLU- 89 16.667% * 2.7252% (0.30 1.0 1.78 1.42) = 2.725% kept HN SER 45 - HA LEU 37 16.667% * 0.2457% (0.54 1.0 0.09 0.02) = 0.246% HN SER 45 - HA GLU- 89 16.667% * 0.0642% (0.62 1.0 0.02 0.02) = 0.064% Peak 1836 (7.34, 4.17, 57.08 ppm): 10 chemical-shift based assignments, quality = 0.789, support = 6.33, residual support = 38.6: O HN VAL 38 - HA LEU 37 10.000% * 68.1440% (0.82 10.0 7.25 52.57) = 68.144% kept HN THR 41 - HA LEU 37 10.000% * 20.4487% (0.79 1.0 6.22 12.84) = 20.449% kept HD22 ASN 12 - HA LEU 37 10.000% * 3.5530% (0.47 1.0 1.81 2.21) = 3.553% kept HN VAL 38 - HA GLU- 89 10.000% * 2.4899% (0.95 1.0 0.63 0.02) = 2.490% kept HD22 ASN 12 - HA GLU- 89 10.000% * 2.2729% (0.55 1.0 1.00 1.50) = 2.273% kept HN THR 14 - HA LEU 37 10.000% * 1.4607% (0.34 1.0 1.02 0.14) = 1.461% kept HN THR 41 - HA GLU- 89 10.000% * 1.4033% (0.91 1.0 0.37 0.02) = 1.403% kept QE PHE 16 - HA LEU 37 10.000% * 0.1522% (0.44 1.0 0.08 0.02) = 0.152% QE PHE 16 - HA GLU- 89 10.000% * 0.0423% (0.51 1.0 0.02 0.02) = 0.042% HN THR 14 - HA GLU- 89 10.000% * 0.0331% (0.40 1.0 0.02 0.02) = 0.033% Peak 1837 (7.34, 1.74, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.725, support = 6.38, residual support = 34.6: HN VAL 38 - HB2 LEU 37 20.000% * 57.1835% (0.80 7.60 52.57) = 57.183% kept HN THR 41 - HB2 LEU 37 20.000% * 34.3991% (0.65 5.66 12.84) = 34.399% kept HD22 ASN 12 - HB2 LEU 37 20.000% * 6.4652% (0.62 1.11 2.21) = 6.465% kept HN THR 14 - HB2 LEU 37 20.000% * 1.4934% (0.20 0.79 0.14) = 1.493% kept QE PHE 16 - HB2 LEU 37 20.000% * 0.4588% (0.59 0.08 0.02) = 0.459% Peak 1838 (7.79, 1.74, 41.87 ppm): 3 chemical-shift based assignments, quality = 0.693, support = 7.12, residual support = 137.4: O HN LEU 37 - HB2 LEU 37 33.333% * 79.5009% (0.73 10.0 7.43 159.80) = 79.501% kept HN GLU- 36 - HB2 LEU 37 33.333% * 19.7336% (0.59 1.0 6.13 52.70) = 19.734% kept HN SER 45 - HB2 LEU 37 33.333% * 0.7656% (0.79 1.0 0.18 0.02) = 0.766% Peak 1839 (7.34, 1.60, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.746, support = 5.39, residual support = 35.2: HN VAL 38 - HB3 LEU 37 10.000% * 59.1862% (0.79 6.95 52.57) = 59.186% kept HN THR 41 - HB3 LEU 37 10.000% * 30.9033% (0.77 3.76 12.84) = 30.903% kept HD22 ASN 12 - HB3 LEU 37 10.000% * 6.7001% (0.46 1.36 2.21) = 6.700% kept HN THR 14 - HB3 LEU 37 10.000% * 2.6966% (0.33 0.76 0.14) = 2.697% kept QE PHE 16 - HB3 LEU 37 10.000% * 0.3802% (0.43 0.08 0.02) = 0.380% HN VAL 38 - HB2 LEU 57 10.000% * 0.0382% (0.18 0.02 0.02) = 0.038% HN THR 41 - HB2 LEU 57 10.000% * 0.0368% (0.17 0.02 0.10) = 0.037% HD22 ASN 12 - HB2 LEU 57 10.000% * 0.0220% (0.10 0.02 0.02) = 0.022% QE PHE 16 - HB2 LEU 57 10.000% * 0.0205% (0.10 0.02 0.02) = 0.020% HN THR 14 - HB2 LEU 57 10.000% * 0.0160% (0.07 0.02 0.02) = 0.016% Peak 1840 (7.79, 1.60, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.696, support = 6.61, residual support = 138.6: O HN LEU 37 - HB3 LEU 37 16.667% * 80.4530% (0.73 10.0 6.82 159.80) = 80.453% kept HN GLU- 36 - HB3 LEU 37 16.667% * 19.1052% (0.59 1.0 5.87 52.70) = 19.105% kept HN SER 45 - HB3 LEU 37 16.667% * 0.3894% (0.79 1.0 0.09 0.02) = 0.389% HN SER 45 - HB2 LEU 57 16.667% * 0.0197% (0.18 1.0 0.02 0.02) = 0.020% HN LEU 37 - HB2 LEU 57 16.667% * 0.0180% (0.16 1.0 0.02 0.02) = 0.018% HN GLU- 36 - HB2 LEU 57 16.667% * 0.0146% (0.13 1.0 0.02 0.21) = 0.015% Peak 1841 (7.34, 1.72, 27.63 ppm): 5 chemical-shift based assignments, quality = 0.92, support = 5.49, residual support = 36.4: HN VAL 38 - HG LEU 37 20.000% * 61.9302% (0.97 7.12 52.57) = 61.930% kept HN THR 41 - HG LEU 37 20.000% * 28.7849% (0.94 3.43 12.84) = 28.785% kept HD22 ASN 12 - HG LEU 37 20.000% * 6.0779% (0.56 1.21 2.21) = 6.078% kept HN THR 14 - HG LEU 37 20.000% * 2.8185% (0.41 0.77 0.14) = 2.819% kept QE PHE 16 - HG LEU 37 20.000% * 0.3885% (0.52 0.08 0.02) = 0.389% Peak 1842 (7.79, 1.72, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.863, support = 6.25, residual support = 132.0: HN LEU 37 - HG LEU 37 33.333% * 74.4185% (0.99 6.95 159.80) = 74.419% kept HN GLU- 36 - HG LEU 37 33.333% * 24.7519% (0.52 4.36 52.70) = 24.752% kept HN SER 45 - HG LEU 37 33.333% * 0.8296% (0.86 0.09 0.02) = 0.830% Peak 1843 (7.33, 0.93, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.618, support = 6.14, residual support = 32.0: HN VAL 38 - QD1 LEU 37 20.000% * 50.3166% (0.53 8.01 52.57) = 50.317% kept HN THR 41 - QD1 LEU 37 20.000% * 42.9995% (0.75 4.79 12.84) = 43.000% kept HN THR 14 - QD1 LEU 37 20.000% * 3.9532% (0.68 0.49 0.14) = 3.953% kept HD22 ASN 12 - QD1 LEU 37 20.000% * 2.5891% (0.16 1.35 2.21) = 2.589% kept QE PHE 16 - QD1 LEU 37 20.000% * 0.1416% (0.14 0.08 0.02) = 0.142% Peak 1844 (7.78, 0.93, 25.04 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 6.15, residual support = 103.7: HN GLU- 36 - QD1 LEU 37 33.333% * 51.0844% (0.75 5.50 52.70) = 51.084% kept HN LEU 37 - QD1 LEU 37 33.333% * 48.0428% (0.56 6.96 159.80) = 48.043% kept HN SER 45 - QD1 LEU 37 33.333% * 0.8729% (0.80 0.09 0.02) = 0.873% Peak 1845 (7.33, 0.86, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.115, support = 5.17, residual support = 30.5: HN VAL 38 - QD2 LEU 37 20.000% * 47.6424% (0.10 6.87 52.57) = 47.642% kept HN THR 41 - QD2 LEU 37 20.000% * 42.1931% (0.14 4.27 12.84) = 42.193% kept HN THR 14 - QD2 LEU 37 20.000% * 6.9830% (0.13 0.78 0.14) = 6.983% kept HD22 ASN 12 - QD2 LEU 37 20.000% * 3.0253% (0.03 1.43 2.21) = 3.025% kept QE PHE 16 - QD2 LEU 37 20.000% * 0.1562% (0.03 0.08 0.02) = 0.156% Peak 1846 (7.79, 0.86, 23.43 ppm): 3 chemical-shift based assignments, quality = 0.125, support = 6.27, residual support = 122.3: HN LEU 37 - QD2 LEU 37 33.333% * 65.3744% (0.14 7.21 159.80) = 65.374% kept HN GLU- 36 - QD2 LEU 37 33.333% * 33.7482% (0.11 4.60 52.70) = 33.748% kept HN SER 45 - QD2 LEU 37 33.333% * 0.8774% (0.15 0.09 0.02) = 0.877% Peak 1847 (8.30, 0.86, 23.43 ppm): 6 chemical-shift based assignments, quality = 0.104, support = 2.76, residual support = 9.25: HN VAL 39 - QD2 LEU 37 16.667% * 74.0701% (0.10 3.58 12.42) = 74.070% kept HN MET 102 - QD2 LEU 37 16.667% * 10.0679% (0.15 0.35 0.02) = 10.068% kept HN LEU 28 - QD2 LEU 37 16.667% * 8.4712% (0.09 0.46 0.37) = 8.471% kept HN GLN 56 - QD2 LEU 37 16.667% * 6.9573% (0.07 0.52 0.31) = 6.957% kept HN SER 103 - QD2 LEU 37 16.667% * 0.2476% (0.06 0.02 0.02) = 0.248% HN ASP- 55 - QD2 LEU 37 16.667% * 0.1859% (0.05 0.02 0.15) = 0.186% Peak 1848 (1.61, 0.93, 25.04 ppm): 13 chemical-shift based assignments, quality = 0.779, support = 5.76, residual support = 151.0: O T HB3 LEU 37 - QD1 LEU 37 7.692% * 94.4589% (0.80 10.0 10.00 6.06 159.80) = 94.459% kept QG2 THR 10 - QD1 LEU 37 7.692% * 3.2884% (0.58 1.0 1.00 0.96 0.26) = 3.288% kept HB3 LYS+ 58 - QD1 LEU 37 7.692% * 1.1244% (0.73 1.0 1.00 0.26 0.02) = 1.124% kept T HB VAL 73 - QD1 LEU 37 7.692% * 0.5070% (0.43 1.0 10.00 0.02 0.02) = 0.507% T HB2 LEU 57 - QD1 LEU 37 7.692% * 0.3287% (0.28 1.0 10.00 0.02 0.02) = 0.329% QD LYS+ 66 - QD1 LEU 37 7.692% * 0.0772% (0.65 1.0 1.00 0.02 0.02) = 0.077% HB3 GLN 49 - QD1 LEU 37 7.692% * 0.0736% (0.62 1.0 1.00 0.02 0.02) = 0.074% HD3 LYS+ 34 - QD1 LEU 37 7.692% * 0.0329% (0.28 1.0 1.00 0.02 0.02) = 0.033% HG2 LYS+ 34 - QD1 LEU 37 7.692% * 0.0268% (0.23 1.0 1.00 0.02 0.02) = 0.027% QB ARG+ 115 - QD1 LEU 37 7.692% * 0.0268% (0.23 1.0 1.00 0.02 0.02) = 0.027% HG2 ARG+ 47 - QD1 LEU 37 7.692% * 0.0215% (0.18 1.0 1.00 0.02 0.02) = 0.021% QD LYS+ 58 - QD1 LEU 37 7.692% * 0.0191% (0.16 1.0 1.00 0.02 0.02) = 0.019% HB2 ARG+ 47 - QD1 LEU 37 7.692% * 0.0149% (0.13 1.0 1.00 0.02 0.02) = 0.015% Peak 1849 (1.73, 0.93, 25.04 ppm): 15 chemical-shift based assignments, quality = 0.585, support = 5.95, residual support = 156.2: O T HG LEU 37 - QD1 LEU 37 6.667% * 54.0799% (0.65 10.0 10.00 5.75 159.80) = 54.080% kept O T HB2 LEU 37 - QD1 LEU 37 6.667% * 43.6904% (0.53 10.0 10.00 6.49 159.80) = 43.690% kept QG2 THR 10 - QD1 LEU 37 6.667% * 1.2059% (0.30 1.0 1.00 0.96 0.26) = 1.206% kept HB3 LYS+ 58 - QD1 LEU 37 6.667% * 0.6805% (0.63 1.0 1.00 0.26 0.02) = 0.681% HD2 LYS+ 33 - QD1 LEU 37 6.667% * 0.0586% (0.70 1.0 1.00 0.02 0.02) = 0.059% QB LYS+ 120 - QD1 LEU 37 6.667% * 0.0464% (0.56 1.0 1.00 0.02 0.02) = 0.046% QB LYS+ 119 - QD1 LEU 37 6.667% * 0.0464% (0.56 1.0 1.00 0.02 0.02) = 0.046% QB LYS+ 92 - QD1 LEU 37 6.667% * 0.0355% (0.43 1.0 1.00 0.02 0.02) = 0.036% HB VAL 4 - QD1 LEU 37 6.667% * 0.0303% (0.36 1.0 1.00 0.02 0.02) = 0.030% HD2 LYS+ 34 - QD1 LEU 37 6.667% * 0.0303% (0.36 1.0 1.00 0.02 0.02) = 0.030% QD LYS+ 109 - QD1 LEU 37 6.667% * 0.0278% (0.33 1.0 1.00 0.02 0.02) = 0.028% HB3 LEU 71 - QD1 LEU 37 6.667% * 0.0278% (0.33 1.0 1.00 0.02 0.02) = 0.028% QB ARG+ 78 - QD1 LEU 37 6.667% * 0.0150% (0.18 1.0 1.00 0.02 0.02) = 0.015% QB LYS+ 109 - QD1 LEU 37 6.667% * 0.0134% (0.16 1.0 1.00 0.02 0.02) = 0.013% QD1 LEU 71 - QD1 LEU 37 6.667% * 0.0118% (0.14 1.0 1.00 0.02 0.02) = 0.012% Peak 1850 (1.61, 4.17, 57.08 ppm): 26 chemical-shift based assignments, quality = 0.839, support = 3.99, residual support = 88.8: O T HB3 LEU 37 - HA LEU 37 3.846% * 55.1379% (0.82 10.0 10.00 6.25 159.80) = 55.138% kept T HB3 LEU 37 - HA GLU- 89 3.846% * 38.6374% (0.95 1.0 10.00 1.21 1.65) = 38.637% kept QG2 THR 10 - HA LEU 37 3.846% * 3.8717% (0.60 1.0 1.00 1.93 0.26) = 3.872% kept QG2 THR 10 - HA GLU- 89 3.846% * 0.8389% (0.69 1.0 1.00 0.36 0.02) = 0.839% HB3 LYS+ 58 - HA LEU 37 3.846% * 0.3061% (0.75 1.0 1.00 0.12 0.02) = 0.306% T HB2 LEU 57 - HA GLU- 89 3.846% * 0.2219% (0.33 1.0 10.00 0.02 0.02) = 0.222% T HB2 LEU 57 - HA LEU 37 3.846% * 0.1919% (0.28 1.0 10.00 0.02 0.02) = 0.192% T QB ARG+ 115 - HA GLU- 89 3.846% * 0.1809% (0.27 1.0 10.00 0.02 0.02) = 0.181% T QB ARG+ 115 - HA LEU 37 3.846% * 0.1564% (0.23 1.0 10.00 0.02 0.02) = 0.156% HB3 LYS+ 58 - HA GLU- 89 3.846% * 0.0585% (0.87 1.0 1.00 0.02 0.02) = 0.058% QD LYS+ 66 - HA GLU- 89 3.846% * 0.0521% (0.77 1.0 1.00 0.02 0.02) = 0.052% HB3 GLN 49 - HA GLU- 89 3.846% * 0.0497% (0.74 1.0 1.00 0.02 0.02) = 0.050% QD LYS+ 66 - HA LEU 37 3.846% * 0.0450% (0.67 1.0 1.00 0.02 0.02) = 0.045% HB3 GLN 49 - HA LEU 37 3.846% * 0.0430% (0.64 1.0 1.00 0.02 0.02) = 0.043% HB VAL 73 - HA GLU- 89 3.846% * 0.0342% (0.51 1.0 1.00 0.02 0.02) = 0.034% HB VAL 73 - HA LEU 37 3.846% * 0.0296% (0.44 1.0 1.00 0.02 0.02) = 0.030% HD3 LYS+ 34 - HA GLU- 89 3.846% * 0.0222% (0.33 1.0 1.00 0.02 0.02) = 0.022% HD3 LYS+ 34 - HA LEU 37 3.846% * 0.0192% (0.28 1.0 1.00 0.02 0.02) = 0.019% HG2 LYS+ 34 - HA GLU- 89 3.846% * 0.0181% (0.27 1.0 1.00 0.02 0.02) = 0.018% HG2 LYS+ 34 - HA LEU 37 3.846% * 0.0156% (0.23 1.0 1.00 0.02 0.02) = 0.016% HG2 ARG+ 47 - HA GLU- 89 3.846% * 0.0145% (0.21 1.0 1.00 0.02 0.02) = 0.014% QD LYS+ 58 - HA GLU- 89 3.846% * 0.0129% (0.19 1.0 1.00 0.02 0.02) = 0.013% HG2 ARG+ 47 - HA LEU 37 3.846% * 0.0125% (0.19 1.0 1.00 0.02 0.02) = 0.013% QD LYS+ 58 - HA LEU 37 3.846% * 0.0111% (0.17 1.0 1.00 0.02 0.02) = 0.011% HB2 ARG+ 47 - HA GLU- 89 3.846% * 0.0100% (0.15 1.0 1.00 0.02 0.02) = 0.010% HB2 ARG+ 47 - HA LEU 37 3.846% * 0.0087% (0.13 1.0 1.00 0.02 0.02) = 0.009% Peak 1851 (1.75, 4.17, 57.08 ppm): 22 chemical-shift based assignments, quality = 0.769, support = 4.49, residual support = 97.3: O T HB2 LEU 37 - HA LEU 37 4.545% * 50.3724% (0.82 10.0 10.00 6.79 159.80) = 50.372% kept T HB2 LEU 37 - HA GLU- 89 4.545% * 33.5173% (0.95 1.0 10.00 1.15 1.65) = 33.517% kept O T HG LEU 37 - HA LEU 37 4.545% * 10.1700% (0.17 10.0 10.00 6.30 159.80) = 10.170% kept QG2 THR 10 - HA LEU 37 4.545% * 1.6462% (0.28 1.0 1.00 1.93 0.26) = 1.646% kept HB3 LEU 71 - HA LEU 37 4.545% * 1.3808% (0.82 1.0 1.00 0.55 0.02) = 1.381% kept QB ARG+ 78 - HA LEU 37 4.545% * 1.1374% (0.70 1.0 1.00 0.53 0.02) = 1.137% kept QD1 LEU 71 - HA LEU 37 4.545% * 0.5045% (0.64 1.0 1.00 0.26 0.02) = 0.504% QG2 THR 10 - HA GLU- 89 4.545% * 0.3567% (0.32 1.0 1.00 0.36 0.02) = 0.357% HB3 LYS+ 58 - HA LEU 37 4.545% * 0.2121% (0.57 1.0 1.00 0.12 0.02) = 0.212% QB LYS+ 109 - HA LEU 37 4.545% * 0.1911% (0.67 1.0 1.00 0.09 0.02) = 0.191% T HG LEU 37 - HA GLU- 89 4.545% * 0.1176% (0.19 1.0 10.00 0.02 1.65) = 0.118% HD2 LYS+ 34 - HA GLU- 89 4.545% * 0.0589% (0.96 1.0 1.00 0.02 0.02) = 0.059% HB3 LEU 71 - HA GLU- 89 4.545% * 0.0583% (0.95 1.0 1.00 0.02 0.02) = 0.058% HD2 LYS+ 34 - HA LEU 37 4.545% * 0.0509% (0.83 1.0 1.00 0.02 0.02) = 0.051% QB ARG+ 78 - HA GLU- 89 4.545% * 0.0496% (0.81 1.0 1.00 0.02 0.02) = 0.050% QB LYS+ 109 - HA GLU- 89 4.545% * 0.0476% (0.77 1.0 1.00 0.02 0.02) = 0.048% QD1 LEU 71 - HA GLU- 89 4.545% * 0.0454% (0.74 1.0 1.00 0.02 0.02) = 0.045% HB3 LYS+ 58 - HA GLU- 89 4.545% * 0.0405% (0.66 1.0 1.00 0.02 0.02) = 0.041% HD2 LYS+ 33 - HA GLU- 89 4.545% * 0.0148% (0.24 1.0 1.00 0.02 0.02) = 0.015% HD2 LYS+ 33 - HA LEU 37 4.545% * 0.0128% (0.21 1.0 1.00 0.02 0.02) = 0.013% HB2 LEU 61 - HA GLU- 89 4.545% * 0.0080% (0.13 1.0 1.00 0.02 0.02) = 0.008% HB2 LEU 61 - HA LEU 37 4.545% * 0.0070% (0.11 1.0 1.00 0.02 0.02) = 0.007% Peak 1852 (2.16, 4.17, 57.08 ppm): 22 chemical-shift based assignments, quality = 0.72, support = 3.34, residual support = 24.6: T HB2 GLU- 36 - HA GLU- 89 4.545% * 45.1680% (0.84 1.0 10.00 1.74 1.42) = 45.168% kept T HB2 GLU- 36 - HA LEU 37 4.545% * 44.8071% (0.72 1.0 10.00 5.46 52.70) = 44.807% kept O QG GLU- 89 - HA GLU- 89 4.545% * 8.2145% (0.21 10.0 1.00 1.24 3.68) = 8.214% kept HB2 LEU 68 - HA GLU- 89 4.545% * 0.8201% (0.30 1.0 1.00 0.89 1.18) = 0.820% HG LEU 68 - HA GLU- 89 4.545% * 0.4735% (0.21 1.0 1.00 0.71 1.18) = 0.474% HG LEU 68 - HA LEU 37 4.545% * 0.1809% (0.19 1.0 1.00 0.31 0.02) = 0.181% HB ILE 48 - HA GLU- 89 4.545% * 0.0592% (0.96 1.0 1.00 0.02 0.02) = 0.059% HB ILE 48 - HA LEU 37 4.545% * 0.0512% (0.83 1.0 1.00 0.02 0.02) = 0.051% QG GLU- 98 - HA GLU- 89 4.545% * 0.0291% (0.47 1.0 1.00 0.02 0.02) = 0.029% QG GLU- 98 - HA LEU 37 4.545% * 0.0251% (0.41 1.0 1.00 0.02 0.02) = 0.025% QG GLU- 101 - HA GLU- 89 4.545% * 0.0246% (0.40 1.0 1.00 0.02 0.02) = 0.025% QG GLU- 101 - HA LEU 37 4.545% * 0.0212% (0.34 1.0 1.00 0.02 0.02) = 0.021% HG3 GLU- 19 - HA GLU- 89 4.545% * 0.0184% (0.30 1.0 1.00 0.02 0.02) = 0.018% HG3 GLU- 19 - HA LEU 37 4.545% * 0.0159% (0.26 1.0 1.00 0.02 0.02) = 0.016% HB2 LEU 68 - HA LEU 37 4.545% * 0.0159% (0.26 1.0 1.00 0.02 0.02) = 0.016% HB2 MET 26 - HA GLU- 89 4.545% * 0.0133% (0.21 1.0 1.00 0.02 0.02) = 0.013% QG GLU- 89 - HA LEU 37 4.545% * 0.0115% (0.19 1.0 1.00 0.02 1.65) = 0.012% HB2 MET 26 - HA LEU 37 4.545% * 0.0115% (0.19 1.0 1.00 0.02 0.02) = 0.012% HG3 GLU- 3 - HA GLU- 89 4.545% * 0.0105% (0.17 1.0 1.00 0.02 0.02) = 0.010% HG2 GLU- 3 - HA GLU- 89 4.545% * 0.0105% (0.17 1.0 1.00 0.02 0.02) = 0.010% HG3 GLU- 3 - HA LEU 37 4.545% * 0.0090% (0.15 1.0 1.00 0.02 0.02) = 0.009% HG2 GLU- 3 - HA LEU 37 4.545% * 0.0090% (0.15 1.0 1.00 0.02 0.02) = 0.009% Peak 1853 (1.72, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1854 (1.73, 0.86, 23.43 ppm): 15 chemical-shift based assignments, quality = 0.104, support = 4.38, residual support = 135.8: O T HB2 LEU 37 - QD2 LEU 37 6.667% * 42.4796% (0.11 10.0 10.00 5.35 159.80) = 42.480% kept O T HG LEU 37 - QD2 LEU 37 6.667% * 42.4796% (0.11 10.0 10.00 4.63 159.80) = 42.480% kept T HB3 LEU 71 - QD2 LEU 37 6.667% * 14.3321% (0.07 1.0 10.00 1.01 0.02) = 14.332% kept QG2 THR 10 - QD2 LEU 37 6.667% * 0.4034% (0.06 1.0 1.00 0.37 0.26) = 0.403% HD2 LYS+ 33 - QD2 LEU 37 6.667% * 0.0468% (0.12 1.0 1.00 0.02 0.02) = 0.047% HB3 LYS+ 58 - QD2 LEU 37 6.667% * 0.0448% (0.12 1.0 1.00 0.02 0.02) = 0.045% QB LYS+ 120 - QD2 LEU 37 6.667% * 0.0355% (0.09 1.0 1.00 0.02 0.02) = 0.035% QB LYS+ 119 - QD2 LEU 37 6.667% * 0.0355% (0.09 1.0 1.00 0.02 0.02) = 0.035% HD2 LYS+ 34 - QD2 LEU 37 6.667% * 0.0308% (0.08 1.0 1.00 0.02 0.02) = 0.031% QB LYS+ 92 - QD2 LEU 37 6.667% * 0.0262% (0.07 1.0 1.00 0.02 0.02) = 0.026% HB VAL 4 - QD2 LEU 37 6.667% * 0.0220% (0.06 1.0 1.00 0.02 0.02) = 0.022% QD LYS+ 109 - QD2 LEU 37 6.667% * 0.0200% (0.05 1.0 1.00 0.02 0.02) = 0.020% QB ARG+ 78 - QD2 LEU 37 6.667% * 0.0163% (0.04 1.0 1.00 0.02 0.02) = 0.016% QB LYS+ 109 - QD2 LEU 37 6.667% * 0.0146% (0.04 1.0 1.00 0.02 0.02) = 0.015% QD1 LEU 71 - QD2 LEU 37 6.667% * 0.0130% (0.03 1.0 1.00 0.02 0.02) = 0.013% Peak 1855 (4.23, 0.89, 62.90 ppm): 10 chemical-shift based assignments, quality = 0.389, support = 0.946, residual support = 1.06: HA LEU 71 - QG2 VAL 38 10.000% * 66.7785% (0.27 1.38 1.55) = 66.778% kept HA LYS+ 92 - QG2 VAL 38 10.000% * 12.8702% (0.43 0.16 0.02) = 12.870% kept HA GLU- 3 - QG2 VAL 38 10.000% * 3.4155% (0.95 0.02 0.02) = 3.416% kept HA GLU- 101 - QG2 VAL 38 10.000% * 3.2962% (0.91 0.02 0.02) = 3.296% kept HA ALA 116 - QG2 VAL 38 10.000% * 3.2166% (0.89 0.02 0.02) = 3.217% kept HB THR 85 - QG2 VAL 38 10.000% * 2.7902% (0.77 0.02 0.02) = 2.790% kept HA MET 26 - QG2 VAL 38 10.000% * 2.2542% (0.62 0.02 1.02) = 2.254% kept HA GLU- 94 - QG2 VAL 38 10.000% * 2.2542% (0.62 0.02 0.02) = 2.254% kept HB THR 2 - QG2 VAL 38 10.000% * 1.5622% (0.43 0.02 0.02) = 1.562% kept HA LYS+ 99 - QG2 VAL 38 10.000% * 1.5622% (0.43 0.02 0.02) = 1.562% kept Peak 1856 (7.34, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1857 (7.79, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1858 (8.31, 3.88, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1859 (4.27, 2.06, 33.13 ppm): 16 chemical-shift based assignments, quality = 0.701, support = 1.87, residual support = 6.79: HA LEU 35 - HB VAL 38 6.250% * 52.5646% (0.80 2.55 12.09) = 52.565% kept HA LEU 71 - HB VAL 38 6.250% * 20.6496% (0.52 1.54 1.55) = 20.650% kept HB THR 62 - HB VAL 38 6.250% * 19.2472% (0.76 0.98 0.61) = 19.247% kept HA LYS+ 109 - HB VAL 38 6.250% * 4.1402% (0.36 0.45 0.10) = 4.140% kept HA THR 111 - HB VAL 38 6.250% * 1.3696% (0.52 0.10 0.02) = 1.370% kept HA THR 111 - HB VAL 97 6.250% * 1.0022% (0.12 0.33 0.02) = 1.002% kept HB2 SER 27 - HB VAL 38 6.250% * 0.4358% (0.18 0.09 0.02) = 0.436% HA MET 26 - HB VAL 38 6.250% * 0.1149% (0.22 0.02 1.02) = 0.115% HA GLU- 94 - HB VAL 38 6.250% * 0.1149% (0.22 0.02 0.02) = 0.115% HA LEU 35 - HB VAL 97 6.250% * 0.0943% (0.18 0.02 0.02) = 0.094% HB THR 62 - HB VAL 97 6.250% * 0.0894% (0.17 0.02 0.02) = 0.089% HA LEU 71 - HB VAL 97 6.250% * 0.0612% (0.12 0.02 0.02) = 0.061% HA LYS+ 109 - HB VAL 97 6.250% * 0.0424% (0.08 0.02 0.32) = 0.042% HA MET 26 - HB VAL 97 6.250% * 0.0263% (0.05 0.02 0.02) = 0.026% HA GLU- 94 - HB VAL 97 6.250% * 0.0263% (0.05 0.02 0.02) = 0.026% HB2 SER 27 - HB VAL 97 6.250% * 0.0211% (0.04 0.02 0.02) = 0.021% Peak 1860 (7.34, 2.06, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.762, support = 5.97, residual support = 38.0: O HN VAL 38 - HB VAL 38 10.000% * 79.6101% (0.78 10.0 6.62 47.39) = 79.610% kept HN THR 41 - HB VAL 38 10.000% * 16.2222% (0.78 1.0 4.08 1.71) = 16.222% kept HD22 ASN 12 - HB VAL 38 10.000% * 2.8773% (0.42 1.0 1.33 0.32) = 2.877% kept QE PHE 16 - HB VAL 38 10.000% * 1.0524% (0.39 1.0 0.52 0.12) = 1.052% kept HN THR 14 - HB VAL 38 10.000% * 0.1740% (0.36 1.0 0.09 0.02) = 0.174% HN VAL 38 - HB VAL 97 10.000% * 0.0182% (0.18 1.0 0.02 2.33) = 0.018% HN THR 41 - HB VAL 97 10.000% * 0.0182% (0.18 1.0 0.02 0.02) = 0.018% HD22 ASN 12 - HB VAL 97 10.000% * 0.0099% (0.10 1.0 0.02 0.02) = 0.010% QE PHE 16 - HB VAL 97 10.000% * 0.0092% (0.09 1.0 0.02 0.02) = 0.009% HN THR 14 - HB VAL 97 10.000% * 0.0085% (0.08 1.0 0.02 0.02) = 0.008% Peak 1861 (8.31, 2.06, 33.13 ppm): 18 chemical-shift based assignments, quality = 0.695, support = 5.48, residual support = 38.8: HN VAL 39 - HB VAL 38 5.556% * 89.0277% (0.72 6.11 43.62) = 89.028% kept HN LEU 28 - HB VAL 38 5.556% * 4.0106% (0.67 0.30 0.02) = 4.011% kept HN ASP- 83 - HB VAL 38 5.556% * 2.0835% (0.18 0.58 0.02) = 2.083% kept HN GLN 56 - HB VAL 38 5.556% * 1.9255% (0.55 0.17 0.02) = 1.926% kept HN MET 102 - HB VAL 38 5.556% * 1.3016% (0.65 0.10 0.02) = 1.302% kept HN VAL 39 - HB VAL 97 5.556% * 1.1340% (0.17 0.34 0.83) = 1.134% kept HN GLU- 101 - HB VAL 38 5.556% * 0.0723% (0.18 0.02 0.02) = 0.072% HN ASP- 112 - HB VAL 38 5.556% * 0.0723% (0.18 0.02 0.02) = 0.072% HN SER 103 - HB VAL 38 5.556% * 0.0723% (0.18 0.02 0.02) = 0.072% HN LEU 28 - HB VAL 97 5.556% * 0.0620% (0.15 0.02 0.02) = 0.062% HN MET 102 - HB VAL 97 5.556% * 0.0595% (0.15 0.02 0.02) = 0.059% HN GLN 56 - HB VAL 97 5.556% * 0.0510% (0.13 0.02 0.02) = 0.051% HN ASP- 55 - HB VAL 38 5.556% * 0.0501% (0.12 0.02 0.02) = 0.050% HN SER 103 - HB VAL 97 5.556% * 0.0165% (0.04 0.02 0.02) = 0.017% HN ASP- 112 - HB VAL 97 5.556% * 0.0165% (0.04 0.02 0.02) = 0.017% HN GLU- 101 - HB VAL 97 5.556% * 0.0165% (0.04 0.02 0.02) = 0.017% HN ASP- 83 - HB VAL 97 5.556% * 0.0165% (0.04 0.02 0.02) = 0.017% HN ASP- 55 - HB VAL 97 5.556% * 0.0115% (0.03 0.02 0.02) = 0.011% Peak 1862 (7.34, 0.89, 62.90 ppm): 5 chemical-shift based assignments, quality = 0.862, support = 5.08, residual support = 24.7: HN VAL 38 - QG2 VAL 38 20.000% * 50.8539% (0.93 6.62 47.39) = 50.854% kept HN THR 41 - QG2 VAL 38 20.000% * 33.6588% (0.93 4.38 1.71) = 33.659% kept HD22 ASN 12 - QG2 VAL 38 20.000% * 8.0190% (0.51 1.92 0.32) = 8.019% kept QE PHE 16 - QG2 VAL 38 20.000% * 5.1563% (0.47 1.33 0.12) = 5.156% kept HN THR 14 - QG2 VAL 38 20.000% * 2.3120% (0.43 0.65 0.02) = 2.312% kept Peak 1863 (7.84, 0.89, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.768, support = 1.09, residual support = 1.51: HN VAL 97 - QG2 VAL 38 50.000% * 59.2436% (0.70 1.33 2.33) = 59.244% kept HN GLY 53 - QG2 VAL 38 50.000% * 40.7564% (0.87 0.74 0.31) = 40.756% kept Peak 1864 (8.32, 0.89, 62.90 ppm): 10 chemical-shift based assignments, quality = 0.937, support = 6.01, residual support = 39.1: HN VAL 39 - QG2 VAL 38 10.000% * 89.7119% (0.97 6.66 43.62) = 89.712% kept HN LEU 28 - QG2 VAL 38 10.000% * 4.0157% (0.96 0.30 0.02) = 4.016% kept HN ASP- 83 - QG2 VAL 38 10.000% * 2.9407% (0.43 0.49 0.02) = 2.941% kept HN GLN 56 - QG2 VAL 38 10.000% * 2.2198% (0.89 0.18 0.02) = 2.220% kept HN MET 102 - QG2 VAL 38 10.000% * 0.7091% (0.51 0.10 0.02) = 0.709% HN ASP- 112 - QG2 VAL 38 10.000% * 0.1207% (0.43 0.02 0.02) = 0.121% HN GLU- 101 - QG2 VAL 38 10.000% * 0.1207% (0.43 0.02 0.02) = 0.121% HN GLU- 3 - QG2 VAL 38 10.000% * 0.0671% (0.24 0.02 0.02) = 0.067% HN ASP- 105 - QG2 VAL 38 10.000% * 0.0472% (0.17 0.02 0.02) = 0.047% HN ASN 88 - QG2 VAL 38 10.000% * 0.0472% (0.17 0.02 0.02) = 0.047% Peak 1865 (8.31, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1866 (8.03, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1867 (7.34, 1.00, 63.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1868 (4.31, 3.87, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.573, support = 0.611, residual support = 0.518: HA LYS+ 109 - HA VAL 39 14.286% * 28.0299% (0.41 1.00 0.98 0.69) = 28.030% kept HA SER 95 - HA VAL 39 14.286% * 27.8738% (0.55 1.00 0.73 0.38) = 27.874% kept HA VAL 82 - HA VAL 39 14.286% * 27.3496% (0.84 1.00 0.47 0.79) = 27.350% kept T HA ASP- 55 - HA VAL 39 14.286% * 8.1001% (0.58 10.00 0.02 0.02) = 8.100% kept T HA ASP- 75 - HA VAL 39 14.286% * 5.2868% (0.38 10.00 0.02 0.02) = 5.287% kept HA THR 111 - HA VAL 39 14.286% * 2.4587% (0.26 1.00 0.14 0.02) = 2.459% kept HB2 SER 27 - HA VAL 39 14.286% * 0.9012% (0.65 1.00 0.02 0.49) = 0.901% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1869 (7.34, 3.87, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.733, support = 4.87, residual support = 26.2: HN VAL 38 - HA VAL 39 20.000% * 43.8262% (0.84 5.63 43.62) = 43.826% kept HN THR 41 - HA VAL 39 20.000% * 36.3191% (0.68 5.77 18.71) = 36.319% kept HD22 ASN 12 - HA VAL 39 20.000% * 11.4186% (0.65 1.90 1.64) = 11.419% kept QE PHE 16 - HA VAL 39 20.000% * 6.0369% (0.62 1.06 1.50) = 6.037% kept HN THR 14 - HA VAL 39 20.000% * 2.3992% (0.21 1.22 0.11) = 2.399% kept Peak 1870 (7.87, 3.87, 63.22 ppm): 3 chemical-shift based assignments, quality = 0.705, support = 5.67, residual support = 47.2: O HN GLY 40 - HA VAL 39 33.333% * 89.4470% (0.71 10.0 6.17 52.72) = 89.447% kept HN LYS+ 118 - HA VAL 39 33.333% * 6.3461% (0.85 1.0 1.19 0.42) = 6.346% kept HN VAL 97 - HA VAL 39 33.333% * 4.2069% (0.38 1.0 1.75 0.83) = 4.207% kept Peak 1871 (8.30, 3.87, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.584, support = 5.15, residual support = 69.4: O HN VAL 39 - HA VAL 39 16.667% * 92.1241% (0.58 10.0 5.53 75.30) = 92.124% kept HN LEU 28 - HA VAL 39 16.667% * 3.2925% (0.52 1.0 0.81 0.30) = 3.293% kept HN MET 102 - HA VAL 39 16.667% * 2.7115% (0.82 1.0 0.42 0.02) = 2.711% kept HN GLN 56 - HA VAL 39 16.667% * 1.7754% (0.38 1.0 0.59 1.41) = 1.775% kept HN SER 103 - HA VAL 39 16.667% * 0.0551% (0.35 1.0 0.02 0.02) = 0.055% HN ASP- 55 - HA VAL 39 16.667% * 0.0414% (0.26 1.0 0.02 0.02) = 0.041% Peak 1872 (8.40, 3.87, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.61, support = 0.649, residual support = 0.337: HN ARG+ 110 - HA VAL 39 16.667% * 36.7449% (0.83 0.56 0.18) = 36.745% kept HN ALA 13 - HA VAL 39 16.667% * 30.7893% (0.48 0.81 0.54) = 30.789% kept HN SER 95 - HA VAL 39 16.667% * 27.4496% (0.52 0.67 0.38) = 27.450% kept HN VAL 4 - HA VAL 39 16.667% * 3.3582% (0.13 0.32 0.02) = 3.358% kept HN GLU- 98 - HA VAL 39 16.667% * 1.2426% (0.78 0.02 0.02) = 1.243% kept HN LEU 50 - HA VAL 39 16.667% * 0.4155% (0.26 0.02 0.02) = 0.415% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 1873 (7.34, 1.87, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.45, support = 5.05, residual support = 27.3: HN THR 41 - HB VAL 39 20.000% * 44.5985% (0.48 5.67 18.71) = 44.599% kept HN VAL 38 - HB VAL 39 20.000% * 43.0615% (0.48 5.48 43.62) = 43.061% kept HD22 ASN 12 - HB VAL 39 20.000% * 6.6463% (0.26 1.55 1.64) = 6.646% kept QE PHE 16 - HB VAL 39 20.000% * 4.6051% (0.24 1.16 1.50) = 4.605% kept HN THR 14 - HB VAL 39 20.000% * 1.0886% (0.22 0.30 0.11) = 1.089% kept Peak 1874 (7.88, 1.87, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.474, support = 6.58, residual support = 46.2: HN GLY 40 - HB VAL 39 33.333% * 87.5908% (0.49 7.38 52.72) = 87.591% kept HN LYS+ 118 - HB VAL 39 33.333% * 9.1260% (0.44 0.85 0.42) = 9.126% kept HN VAL 97 - HB VAL 39 33.333% * 3.2832% (0.11 1.23 0.83) = 3.283% kept Peak 1875 (8.30, 1.87, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.336, support = 6.39, residual support = 71.1: O HN VAL 39 - HB VAL 39 16.667% * 94.3119% (0.34 10.0 6.73 75.30) = 94.312% kept HN LEU 28 - HB VAL 39 16.667% * 3.5662% (0.30 1.0 0.86 0.30) = 3.566% kept HN GLN 56 - HB VAL 39 16.667% * 1.8906% (0.22 1.0 0.61 1.41) = 1.891% kept HN MET 102 - HB VAL 39 16.667% * 0.1325% (0.48 1.0 0.02 0.02) = 0.133% HN SER 103 - HB VAL 39 16.667% * 0.0564% (0.20 1.0 0.02 0.02) = 0.056% HN ASP- 55 - HB VAL 39 16.667% * 0.0424% (0.15 1.0 0.02 0.02) = 0.042% Peak 1876 (7.34, 0.92, 23.10 ppm): 5 chemical-shift based assignments, quality = 0.753, support = 4.82, residual support = 25.8: HN VAL 38 - QG1 VAL 39 20.000% * 42.6830% (0.84 5.91 43.62) = 42.683% kept HN THR 41 - QG1 VAL 39 20.000% * 36.8459% (0.84 5.10 18.71) = 36.846% kept HD22 ASN 12 - QG1 VAL 39 20.000% * 9.8527% (0.46 2.50 1.64) = 9.853% kept QE PHE 16 - QG1 VAL 39 20.000% * 7.0658% (0.42 1.94 1.50) = 7.066% kept HN THR 14 - QG1 VAL 39 20.000% * 3.5527% (0.39 1.06 0.11) = 3.553% kept Peak 1877 (7.68, 0.92, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.466, support = 1.11, residual support = 1.26: HN VAL 73 - QG1 VAL 39 33.333% * 58.6695% (0.59 0.93 1.37) = 58.670% kept HN GLY 72 - QG1 VAL 39 33.333% * 39.8614% (0.27 1.41 1.15) = 39.861% kept HN LYS+ 33 - QG1 VAL 39 33.333% * 1.4691% (0.69 0.02 0.02) = 1.469% kept Peak 1878 (8.31, 0.92, 23.10 ppm): 9 chemical-shift based assignments, quality = 0.741, support = 5.0, residual support = 60.5: HN VAL 39 - QG1 VAL 39 11.111% * 80.0813% (0.78 6.11 75.30) = 80.081% kept HN LEU 28 - QG1 VAL 39 11.111% * 6.2722% (0.72 0.51 0.30) = 6.272% kept HN GLN 56 - QG1 VAL 39 11.111% * 5.8748% (0.59 0.59 1.41) = 5.875% kept HN MET 102 - QG1 VAL 39 11.111% * 4.8279% (0.69 0.41 0.02) = 4.828% kept HN ASP- 83 - QG1 VAL 39 11.111% * 2.7035% (0.19 0.83 2.87) = 2.703% kept HN SER 103 - QG1 VAL 39 11.111% * 0.0651% (0.19 0.02 0.02) = 0.065% HN ASP- 112 - QG1 VAL 39 11.111% * 0.0651% (0.19 0.02 0.02) = 0.065% HN GLU- 101 - QG1 VAL 39 11.111% * 0.0651% (0.19 0.02 0.02) = 0.065% HN ASP- 55 - QG1 VAL 39 11.111% * 0.0451% (0.13 0.02 0.02) = 0.045% Peak 1879 (7.87, 0.92, 23.10 ppm): 3 chemical-shift based assignments, quality = 0.701, support = 5.08, residual support = 40.7: HN GLY 40 - QG1 VAL 39 33.333% * 76.8485% (0.72 6.23 52.72) = 76.848% kept HN LYS+ 118 - QG1 VAL 39 33.333% * 11.7188% (0.87 0.79 0.42) = 11.719% kept HN VAL 97 - QG1 VAL 39 33.333% * 11.4327% (0.39 1.73 0.83) = 11.433% kept Peak 1880 (7.34, 0.84, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.903, support = 5.02, residual support = 26.6: HN THR 41 - QG2 VAL 39 20.000% * 45.7918% (0.97 5.89 18.71) = 45.792% kept HN VAL 38 - QG2 VAL 39 20.000% * 41.0759% (0.97 5.28 43.62) = 41.076% kept HD22 ASN 12 - QG2 VAL 39 20.000% * 5.9348% (0.53 1.40 1.64) = 5.935% kept QE PHE 16 - QG2 VAL 39 20.000% * 4.2088% (0.49 1.07 1.50) = 4.209% kept HN THR 14 - QG2 VAL 39 20.000% * 2.9886% (0.45 0.83 0.11) = 2.989% kept Peak 1881 (7.86, 0.84, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.655, support = 5.55, residual support = 40.6: HN GLY 40 - QG2 VAL 39 33.333% * 76.6985% (0.61 6.99 52.72) = 76.699% kept HN LYS+ 118 - QG2 VAL 39 33.333% * 12.6934% (0.92 0.76 0.42) = 12.693% kept HN VAL 97 - QG2 VAL 39 33.333% * 10.6080% (0.69 0.85 0.83) = 10.608% kept Peak 1882 (8.32, 0.84, 22.78 ppm): 10 chemical-shift based assignments, quality = 0.901, support = 4.81, residual support = 53.0: HN VAL 39 - QG2 VAL 39 10.000% * 69.7100% (1.00 6.19 75.30) = 69.710% kept HN ASP- 83 - QG2 VAL 39 10.000% * 13.8431% (0.45 2.74 2.87) = 13.843% kept HN LEU 28 - QG2 VAL 39 10.000% * 10.8961% (0.99 0.98 0.30) = 10.896% kept HN MET 102 - QG2 VAL 39 10.000% * 2.3939% (0.53 0.40 0.02) = 2.394% kept HN GLN 56 - QG2 VAL 39 10.000% * 2.2579% (0.92 0.22 1.41) = 2.258% kept HN ASN 88 - QG2 VAL 39 10.000% * 0.6013% (0.18 0.30 0.02) = 0.601% HN ASP- 112 - QG2 VAL 39 10.000% * 0.1010% (0.45 0.02 0.02) = 0.101% HN GLU- 101 - QG2 VAL 39 10.000% * 0.1010% (0.45 0.02 0.02) = 0.101% HN GLU- 3 - QG2 VAL 39 10.000% * 0.0562% (0.25 0.02 0.02) = 0.056% HN ASP- 105 - QG2 VAL 39 10.000% * 0.0395% (0.18 0.02 0.02) = 0.039% Peak 1883 (4.26, 0.92, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.703, support = 2.14, residual support = 6.76: HA LEU 35 - QG1 VAL 39 12.500% * 49.4111% (0.75 2.92 8.66) = 49.411% kept HA LEU 71 - QG1 VAL 39 12.500% * 31.5883% (0.78 1.81 7.59) = 31.588% kept HB THR 62 - QG1 VAL 39 12.500% * 11.0628% (0.63 0.78 0.46) = 11.063% kept HA LYS+ 109 - QG1 VAL 39 12.500% * 3.7410% (0.19 0.86 0.69) = 3.741% kept HA THR 111 - QG1 VAL 39 12.500% * 3.0166% (0.32 0.41 0.02) = 3.017% kept HA GLU- 94 - QG1 VAL 39 12.500% * 0.8880% (0.46 0.09 0.02) = 0.888% HA MET 26 - QG1 VAL 39 12.500% * 0.2053% (0.46 0.02 4.12) = 0.205% HA GLU- 101 - QG1 VAL 39 12.500% * 0.0869% (0.19 0.02 0.02) = 0.087% Peak 1884 (4.50, 0.92, 23.10 ppm): 9 chemical-shift based assignments, quality = 0.779, support = 1.18, residual support = 0.858: HA MET 96 - QG1 VAL 39 11.111% * 56.0750% (0.85 1.74 1.39) = 56.075% kept HB THR 11 - QG1 VAL 39 11.111% * 16.7988% (0.69 0.64 0.02) = 16.799% kept HA THR 14 - QG1 VAL 39 11.111% * 13.5597% (0.86 0.42 0.11) = 13.560% kept HA THR 62 - QG1 VAL 39 11.111% * 8.7194% (0.66 0.35 0.46) = 8.719% kept HA ALA 13 - QG1 VAL 39 11.111% * 3.3695% (0.39 0.23 0.54) = 3.369% kept HA ASP- 93 - QG1 VAL 39 11.111% * 0.6056% (0.80 0.02 0.02) = 0.606% HA ASP- 90 - QG1 VAL 39 11.111% * 0.5884% (0.78 0.02 0.02) = 0.588% HA PRO 23 - QG1 VAL 39 11.111% * 0.1824% (0.24 0.02 0.02) = 0.182% HA ASP- 44 - QG1 VAL 39 11.111% * 0.1012% (0.13 0.02 0.02) = 0.101% Peak 1885 (2.42, 0.84, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 2.15, residual support = 3.87: HG3 MET 26 - QG2 VAL 39 33.333% * 81.6937% (0.98 2.23 4.12) = 81.694% kept HB3 ASP- 83 - QG2 VAL 39 33.333% * 17.6778% (0.25 1.89 2.87) = 17.678% kept HB3 ASP- 55 - QG2 VAL 39 33.333% * 0.6284% (0.22 0.08 0.02) = 0.628% Peak 1886 (2.85, 0.84, 22.78 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 1.51, residual support = 2.87: HB2 ASP- 83 - QG2 VAL 39 100.000% *100.0000% (0.45 1.51 2.87) = 100.000% kept Peak 1887 (7.32, 4.05, 46.07 ppm): 4 chemical-shift based assignments, quality = 0.831, support = 4.94, residual support = 27.1: O HN THR 41 - HA1 GLY 40 25.000% * 91.0813% (0.85 10.0 5.27 29.12) = 91.081% kept HN VAL 38 - HA1 GLY 40 25.000% * 6.1587% (0.55 1.0 2.07 8.36) = 6.159% kept HN THR 14 - HA1 GLY 40 25.000% * 2.7438% (0.88 1.0 0.58 0.67) = 2.744% kept HD22 ASN 12 - HA1 GLY 40 25.000% * 0.0162% (0.15 1.0 0.02 0.12) = 0.016% Peak 1888 (7.87, 4.05, 46.07 ppm): 3 chemical-shift based assignments, quality = 0.678, support = 4.09, residual support = 23.0: O HN GLY 40 - HA1 GLY 40 33.333% * 95.8083% (0.67 10.0 4.25 24.04) = 95.808% kept HN LYS+ 118 - HA1 GLY 40 33.333% * 2.7866% (0.94 1.0 0.41 0.02) = 2.787% kept HN VAL 97 - HA1 GLY 40 33.333% * 1.4051% (0.59 1.0 0.33 0.02) = 1.405% kept Peak 1889 (7.33, 3.75, 46.07 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 4.68, residual support = 25.3: O HN THR 41 - HA2 GLY 40 20.000% * 82.7985% (1.00 10.0 4.93 29.12) = 82.799% kept HN VAL 38 - HA2 GLY 40 20.000% * 14.2302% (0.83 1.0 4.11 8.36) = 14.230% kept HN THR 14 - HA2 GLY 40 20.000% * 1.2909% (0.65 1.0 0.48 0.67) = 1.291% kept HD22 ASN 12 - HA2 GLY 40 20.000% * 1.2472% (0.34 1.0 0.88 0.12) = 1.247% kept QE PHE 16 - HA2 GLY 40 20.000% * 0.4332% (0.31 1.0 0.34 0.02) = 0.433% Peak 1890 (7.87, 3.75, 46.07 ppm): 3 chemical-shift based assignments, quality = 0.692, support = 4.74, residual support = 22.9: O HN GLY 40 - HA2 GLY 40 33.333% * 95.4017% (0.69 10.0 4.95 24.04) = 95.402% kept HN LYS+ 118 - HA2 GLY 40 33.333% * 2.8850% (0.96 1.0 0.43 0.02) = 2.885% kept HN VAL 97 - HA2 GLY 40 33.333% * 1.7133% (0.61 1.0 0.41 0.02) = 1.713% kept Peak 1891 (4.78, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1892 (7.33, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1893 (7.71, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1894 (0.84, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1895 (1.74, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1896 (2.41, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1897 (2.83, 3.85, 28.60 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1898 (1.88, 3.75, 46.07 ppm): 11 chemical-shift based assignments, quality = 0.966, support = 3.79, residual support = 39.4: HB VAL 39 - HA2 GLY 40 9.091% * 74.6016% (0.98 4.84 52.72) = 74.602% kept QB GLU- 98 - HA2 GLY 40 9.091% * 12.8178% (1.00 0.82 0.46) = 12.818% kept QB GLU- 89 - HA2 GLY 40 9.091% * 10.4084% (0.94 0.70 0.02) = 10.408% kept HB2 LYS+ 69 - HA2 GLY 40 9.091% * 1.2193% (0.83 0.09 0.02) = 1.219% kept QB GLU- 101 - HA2 GLY 40 9.091% * 0.2627% (0.83 0.02 0.02) = 0.263% QB GLU- 60 - HA2 GLY 40 9.091% * 0.2518% (0.80 0.02 0.02) = 0.252% HB2 LYS+ 58 - HA2 GLY 40 9.091% * 0.1655% (0.53 0.02 0.02) = 0.165% HB3 LYS+ 33 - HA2 GLY 40 9.091% * 0.0784% (0.25 0.02 0.02) = 0.078% HG3 PRO 17 - HA2 GLY 40 9.091% * 0.0700% (0.22 0.02 0.02) = 0.070% QB LYS+ 32 - HA2 GLY 40 9.091% * 0.0622% (0.20 0.02 0.02) = 0.062% HB VAL 82 - HA2 GLY 40 9.091% * 0.0622% (0.20 0.02 0.02) = 0.062% Peak 1899 (0.88, 3.75, 46.07 ppm): 7 chemical-shift based assignments, quality = 0.581, support = 1.92, residual support = 6.29: QG2 VAL 38 - HA2 GLY 40 14.286% * 67.7454% (0.61 2.52 8.36) = 67.745% kept QD2 LEU 37 - HA2 GLY 40 14.286% * 18.7127% (0.45 0.94 3.33) = 18.713% kept QD1 LEU 50 - HA2 GLY 40 14.286% * 11.4169% (0.76 0.34 0.02) = 11.417% kept QD1 LEU 7 - HA2 GLY 40 14.286% * 0.8399% (0.94 0.02 0.02) = 0.840% QG1 VAL 114 - HA2 GLY 40 14.286% * 0.7963% (0.89 0.02 0.02) = 0.796% QD1 LEU 68 - HA2 GLY 40 14.286% * 0.3332% (0.37 0.02 0.02) = 0.333% QD1 ILE 9 - HA2 GLY 40 14.286% * 0.1555% (0.17 0.02 0.02) = 0.156% Peak 1901 (0.96, 4.05, 46.07 ppm): 4 chemical-shift based assignments, quality = 0.632, support = 1.39, residual support = 11.2: QG2 VAL 43 - HA1 GLY 40 25.000% * 44.7791% (0.85 1.24 0.38) = 44.779% kept QG2 THR 41 - HA1 GLY 40 25.000% * 37.7350% (0.44 2.03 29.12) = 37.735% kept HG LEU 57 - HA1 GLY 40 25.000% * 9.0888% (0.51 0.42 0.02) = 9.089% kept HG3 ARG+ 74 - HA1 GLY 40 25.000% * 8.3971% (0.48 0.42 0.02) = 8.397% kept Peak 1902 (0.86, 4.05, 46.07 ppm): 12 chemical-shift based assignments, quality = 0.777, support = 2.38, residual support = 30.8: QG2 VAL 39 - HA1 GLY 40 8.333% * 57.1807% (0.71 3.72 52.72) = 57.181% kept QD2 LEU 37 - HA1 GLY 40 8.333% * 19.4712% (0.98 0.92 3.33) = 19.471% kept QD1 LEU 68 - HA1 GLY 40 8.333% * 8.7581% (0.98 0.41 0.02) = 8.758% kept QD1 LEU 50 - HA1 GLY 40 8.333% * 7.6271% (0.82 0.43 0.02) = 7.627% kept QG1 VAL 84 - HA1 GLY 40 8.333% * 2.6912% (0.78 0.16 0.02) = 2.691% kept QG2 VAL 84 - HA1 GLY 40 8.333% * 1.5595% (0.48 0.15 0.02) = 1.560% kept HG LEU 71 - HA1 GLY 40 8.333% * 1.4904% (0.30 0.23 0.29) = 1.490% kept QD1 ILE 9 - HA1 GLY 40 8.333% * 0.3674% (0.85 0.02 0.02) = 0.367% QG2 ILE 9 - HA1 GLY 40 8.333% * 0.3237% (0.75 0.02 0.02) = 0.324% QD1 LEU 7 - HA1 GLY 40 8.333% * 0.2569% (0.59 0.02 0.02) = 0.257% QG2 ILE 79 - HA1 GLY 40 8.333% * 0.1899% (0.44 0.02 0.02) = 0.190% QG1 VAL 114 - HA1 GLY 40 8.333% * 0.0838% (0.19 0.02 0.02) = 0.084% Peak 1903 (4.52, 4.52, 59.99 ppm): 3 diagonal assignments: * HA THR 41 - HA THR 41 (0.23) kept HA THR 14 - HA THR 14 (0.05) kept HB THR 10 - HB THR 10 (0.02) kept Peak 1905 (7.72, 4.52, 59.99 ppm): 9 chemical-shift based assignments, quality = 0.445, support = 2.67, residual support = 12.6: O HN THR 42 - HA THR 41 11.111% * 95.4564% (0.46 10.0 2.76 13.09) = 95.456% kept HN LYS+ 34 - HA THR 41 11.111% * 2.8669% (0.25 1.0 1.12 1.25) = 2.867% kept HN THR 42 - HA THR 14 11.111% * 1.3446% (0.17 1.0 0.75 2.56) = 1.345% kept HN VAL 73 - HA THR 14 11.111% * 0.2305% (0.07 1.0 0.34 0.37) = 0.231% HN VAL 73 - HA THR 41 11.111% * 0.0365% (0.17 1.0 0.02 0.02) = 0.037% HN THR 42 - HB THR 10 11.111% * 0.0238% (0.11 1.0 0.02 0.02) = 0.024% HN LYS+ 34 - HA THR 14 11.111% * 0.0192% (0.09 1.0 0.02 0.02) = 0.019% HN LYS+ 34 - HB THR 10 11.111% * 0.0128% (0.06 1.0 0.02 0.02) = 0.013% HN VAL 73 - HB THR 10 11.111% * 0.0091% (0.04 1.0 0.02 1.51) = 0.009% Peak 1906 (7.32, 4.52, 59.99 ppm): 12 chemical-shift based assignments, quality = 0.325, support = 3.31, residual support = 11.4: O HN THR 41 - HA THR 41 8.333% * 66.0679% (0.39 10.0 3.63 11.84) = 66.068% kept O HN THR 14 - HA THR 14 8.333% * 27.4270% (0.16 10.0 3.03 13.11) = 27.427% kept HN THR 14 - HA THR 41 8.333% * 5.0443% (0.43 1.0 1.38 0.17) = 5.044% kept HN THR 41 - HA THR 14 8.333% * 1.3411% (0.15 1.0 1.08 0.17) = 1.341% kept HN VAL 38 - HA THR 41 8.333% * 0.0416% (0.25 1.0 0.02 1.71) = 0.042% HN THR 14 - HB THR 10 8.333% * 0.0182% (0.11 1.0 0.02 0.02) = 0.018% HN THR 41 - HB THR 10 8.333% * 0.0165% (0.10 1.0 0.02 0.02) = 0.016% HN VAL 38 - HA THR 14 8.333% * 0.0156% (0.09 1.0 0.02 0.02) = 0.016% HD22 ASN 12 - HA THR 41 8.333% * 0.0107% (0.06 1.0 0.02 0.02) = 0.011% HN VAL 38 - HB THR 10 8.333% * 0.0104% (0.06 1.0 0.02 0.35) = 0.010% HD22 ASN 12 - HA THR 14 8.333% * 0.0040% (0.02 1.0 0.02 13.38) = 0.004% HD22 ASN 12 - HB THR 10 8.333% * 0.0027% (0.02 1.0 0.02 1.47) = 0.003% Peak 1907 (3.85, 4.52, 59.99 ppm): 36 chemical-shift based assignments, quality = 0.237, support = 2.03, residual support = 11.9: O HB THR 41 - HA THR 41 2.778% * 90.8564% (0.25 10.0 2.11 11.84) = 90.856% kept HA VAL 39 - HA THR 41 2.778% * 5.8477% (0.21 1.0 1.51 18.71) = 5.848% kept HA VAL 39 - HA THR 14 2.778% * 1.9418% (0.08 1.0 1.34 0.11) = 1.942% kept HD2 PRO 17 - HA THR 41 2.778% * 0.1667% (0.45 1.0 0.02 0.02) = 0.167% QB SER 103 - HA THR 41 2.778% * 0.1594% (0.43 1.0 0.02 0.02) = 0.159% HA1 GLY 64 - HA THR 41 2.778% * 0.1320% (0.36 1.0 0.02 0.02) = 0.132% QB SER 95 - HA THR 41 2.778% * 0.0909% (0.25 1.0 0.02 0.02) = 0.091% QB SER 113 - HA THR 41 2.778% * 0.0710% (0.19 1.0 0.02 0.02) = 0.071% HD2 PRO 17 - HA THR 14 2.778% * 0.0626% (0.17 1.0 0.02 0.02) = 0.063% QB SER 103 - HA THR 14 2.778% * 0.0599% (0.16 1.0 0.02 0.02) = 0.060% HA1 GLY 64 - HA THR 14 2.778% * 0.0496% (0.13 1.0 0.02 0.02) = 0.050% HA1 GLY 108 - HA THR 41 2.778% * 0.0480% (0.13 1.0 0.02 0.02) = 0.048% HD2 PRO 17 - HB THR 10 2.778% * 0.0416% (0.11 1.0 0.02 0.11) = 0.042% QB SER 103 - HB THR 10 2.778% * 0.0398% (0.11 1.0 0.02 0.02) = 0.040% HB3 SER 67 - HA THR 41 2.778% * 0.0384% (0.10 1.0 0.02 0.02) = 0.038% QB SER 95 - HA THR 14 2.778% * 0.0341% (0.09 1.0 0.02 0.02) = 0.034% HB THR 41 - HA THR 14 2.778% * 0.0341% (0.09 1.0 0.02 0.17) = 0.034% HA1 GLY 64 - HB THR 10 2.778% * 0.0329% (0.09 1.0 0.02 0.98) = 0.033% QB SER 113 - HA THR 14 2.778% * 0.0267% (0.07 1.0 0.02 0.02) = 0.027% HA LEU 68 - HA THR 41 2.778% * 0.0266% (0.07 1.0 0.02 0.02) = 0.027% HB3 SER 45 - HA THR 41 2.778% * 0.0266% (0.07 1.0 0.02 0.90) = 0.027% HA LEU 31 - HA THR 41 2.778% * 0.0266% (0.07 1.0 0.02 0.02) = 0.027% QB SER 95 - HB THR 10 2.778% * 0.0227% (0.06 1.0 0.02 0.02) = 0.023% HB THR 41 - HB THR 10 2.778% * 0.0227% (0.06 1.0 0.02 0.02) = 0.023% HA VAL 39 - HB THR 10 2.778% * 0.0193% (0.05 1.0 0.02 0.41) = 0.019% HA1 GLY 108 - HA THR 14 2.778% * 0.0180% (0.05 1.0 0.02 0.31) = 0.018% QB SER 113 - HB THR 10 2.778% * 0.0177% (0.05 1.0 0.02 0.02) = 0.018% HB3 SER 67 - HA THR 14 2.778% * 0.0144% (0.04 1.0 0.02 0.02) = 0.014% HA1 GLY 108 - HB THR 10 2.778% * 0.0120% (0.03 1.0 0.02 0.02) = 0.012% HA LEU 68 - HA THR 14 2.778% * 0.0100% (0.03 1.0 0.02 0.02) = 0.010% HB3 SER 45 - HA THR 14 2.778% * 0.0100% (0.03 1.0 0.02 0.02) = 0.010% HA LEU 31 - HA THR 14 2.778% * 0.0100% (0.03 1.0 0.02 0.02) = 0.010% HB3 SER 67 - HB THR 10 2.778% * 0.0096% (0.03 1.0 0.02 2.81) = 0.010% HA LEU 68 - HB THR 10 2.778% * 0.0067% (0.02 1.0 0.02 1.56) = 0.007% HB3 SER 45 - HB THR 10 2.778% * 0.0067% (0.02 1.0 0.02 0.02) = 0.007% HA LEU 31 - HB THR 10 2.778% * 0.0067% (0.02 1.0 0.02 0.02) = 0.007% Peak 1908 (0.96, 4.52, 59.99 ppm): 12 chemical-shift based assignments, quality = 0.163, support = 1.72, residual support = 8.23: O QG2 THR 41 - HA THR 41 8.333% * 66.8429% (0.12 10.0 1.97 11.84) = 66.843% kept QG2 VAL 43 - HA THR 41 8.333% * 15.3229% (0.30 1.0 1.74 1.77) = 15.323% kept HG LEU 57 - HA THR 41 8.333% * 4.9426% (0.36 1.0 0.47 0.10) = 4.943% kept QG2 VAL 43 - HA THR 14 8.333% * 4.8621% (0.11 1.0 1.47 0.62) = 4.862% kept HG3 ARG+ 74 - HA THR 41 8.333% * 4.6391% (0.34 1.0 0.47 0.12) = 4.639% kept QG2 THR 41 - HA THR 14 8.333% * 1.7607% (0.04 1.0 1.38 0.17) = 1.761% kept HG LEU 57 - HB THR 10 8.333% * 0.8631% (0.09 1.0 0.33 3.90) = 0.863% HG3 ARG+ 74 - HA THR 14 8.333% * 0.5781% (0.13 1.0 0.16 0.02) = 0.578% HG LEU 57 - HA THR 14 8.333% * 0.0782% (0.13 1.0 0.02 0.02) = 0.078% HG3 ARG+ 74 - HB THR 10 8.333% * 0.0494% (0.08 1.0 0.02 0.02) = 0.049% QG2 VAL 43 - HB THR 10 8.333% * 0.0440% (0.08 1.0 0.02 0.16) = 0.044% QG2 THR 41 - HB THR 10 8.333% * 0.0170% (0.03 1.0 0.02 0.02) = 0.017% Peak 1909 (8.03, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1910 (8.89, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1911 (4.43, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1912 (8.89, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1913 (7.72, 1.18, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1914 (8.89, 4.62, 60.63 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 4.98, residual support = 20.7: O HN VAL 43 - HA THR 42 50.000% * 99.9728% (0.60 10.0 4.98 20.74) = 99.973% kept HN LEU 7 - HA THR 42 50.000% * 0.0272% (0.16 1.0 0.02 0.02) = 0.027% Peak 1915 (0.96, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Reference assignment not found: QG2 THR 41 - QG2 THR 41 Peak unassigned. Peak 1917 (7.72, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1918 (7.33, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1919 (4.52, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1920 (3.85, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1921 (4.86, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1922 (8.64, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1923 (2.84, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1924 (2.42, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1925 (2.21, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1926 (1.75, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1927 (1.94, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1928 (5.09, 0.96, 60.31 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1929 (0.98, 4.42, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1930 (1.77, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1931 (1.01, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1932 (0.97, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1933 (1.01, 2.08, 32.16 ppm): 5 chemical-shift based assignments, quality = 0.449, support = 3.01, residual support = 26.8: O QG1 VAL 43 - HB VAL 43 20.000% * 97.8789% (0.46 10.0 3.06 27.33) = 97.879% kept QG2 THR 41 - HB VAL 43 20.000% * 1.8446% (0.15 1.0 1.18 1.77) = 1.845% kept QG1 VAL 38 - HB VAL 43 20.000% * 0.1012% (0.47 1.0 0.02 0.02) = 0.101% QG2 THR 106 - HB VAL 43 20.000% * 0.0979% (0.46 1.0 0.02 0.02) = 0.098% QG2 THR 62 - HB VAL 43 20.000% * 0.0775% (0.36 1.0 0.02 0.02) = 0.078% Peak 1934 (0.97, 2.08, 32.16 ppm): 4 chemical-shift based assignments, quality = 0.429, support = 3.89, residual support = 26.5: O QG2 VAL 43 - HB VAL 43 25.000% * 96.6637% (0.44 10.0 3.98 27.33) = 96.664% kept QG2 THR 41 - HB VAL 43 25.000% * 3.2463% (0.25 1.0 1.18 1.77) = 3.246% kept HG LEU 57 - HB VAL 43 25.000% * 0.0469% (0.21 1.0 0.02 0.02) = 0.047% HG3 ARG+ 74 - HB VAL 43 25.000% * 0.0430% (0.19 1.0 0.02 0.02) = 0.043% Peak 1935 (1.76, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1936 (1.85, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1937 (4.85, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1938 (4.47, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1939 (3.88, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1940 (7.25, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1941 (8.02, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1942 (8.90, 3.69, 25.04 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1943 (8.03, 2.08, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.455, support = 4.56, residual support = 34.1: HN ASP- 44 - HB VAL 43 16.667% * 95.8989% (0.47 4.73 35.48) = 95.899% kept HN LEU 35 - HB VAL 43 16.667% * 3.4646% (0.11 0.77 2.08) = 3.465% kept HN LYS+ 92 - HB VAL 43 16.667% * 0.3254% (0.38 0.02 0.02) = 0.325% HN VAL 114 - HB VAL 43 16.667% * 0.1386% (0.16 0.02 0.02) = 0.139% HN LYS+ 109 - HB VAL 43 16.667% * 0.1013% (0.12 0.02 0.02) = 0.101% HN PHE 91 - HB VAL 43 16.667% * 0.0712% (0.08 0.02 0.02) = 0.071% Peak 1944 (8.90, 2.08, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.42, support = 4.7, residual support = 27.1: O HN VAL 43 - HB VAL 43 50.000% * 99.1377% (0.42 10.0 4.74 27.33) = 99.138% kept HN LEU 7 - HB VAL 43 50.000% * 0.8623% (0.16 1.0 0.46 0.02) = 0.862% Peak 1945 (7.33, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1946 (8.90, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1947 (8.90, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1948 (8.03, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1949 (8.04, 1.00, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1950 (7.71, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1951 (7.33, 0.97, 61.28 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1953 (2.61, 2.69, 40.90 ppm): 10 chemical-shift based assignments, quality = 0.517, support = 0.311, residual support = 0.1: HB3 ASP- 93 - HB2 ASP- 44 10.000% * 50.7853% (0.36 0.55 0.18) = 50.785% kept HB3 ASP- 6 - HB2 ASP- 44 10.000% * 22.3004% (0.82 0.11 0.02) = 22.300% kept HE2 LYS+ 32 - HB2 ASP- 44 10.000% * 7.4723% (0.36 0.08 0.02) = 7.472% kept QB ASN 29 - HB2 ASP- 44 10.000% * 4.3657% (0.86 0.02 0.02) = 4.366% kept QE LYS+ 99 - HB2 ASP- 44 10.000% * 4.2792% (0.84 0.02 0.02) = 4.279% kept HB3 ASP- 75 - HB2 ASP- 44 10.000% * 3.1074% (0.61 0.02 0.02) = 3.107% kept HB3 HIS 80 - HB2 ASP- 44 10.000% * 2.2019% (0.43 0.02 0.02) = 2.202% kept HB3 ASP- 70 - HB2 ASP- 44 10.000% * 2.2019% (0.43 0.02 0.02) = 2.202% kept QB MET 102 - HB2 ASP- 44 10.000% * 2.0281% (0.40 0.02 0.02) = 2.028% kept HB3 TYR 5 - HB2 ASP- 44 10.000% * 1.2578% (0.25 0.02 0.02) = 1.258% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1954 (1.94, 2.69, 40.90 ppm): 8 chemical-shift based assignments, quality = 0.362, support = 1.94, residual support = 17.7: HB2 MET 46 - HB2 ASP- 44 12.500% * 64.7708% (0.36 2.69 26.21) = 64.771% kept HB3 GLU- 36 - HB2 ASP- 44 12.500% * 11.7943% (0.16 1.15 6.01) = 11.794% kept HB3 GLN 56 - HB2 ASP- 44 12.500% * 9.0470% (0.43 0.32 0.02) = 9.047% kept QB GLU- 94 - HB2 ASP- 44 12.500% * 7.4913% (0.25 0.46 0.02) = 7.491% kept HB2 LEU 71 - HB2 ASP- 44 12.500% * 4.5043% (0.88 0.08 0.02) = 4.504% kept HB3 GLU- 19 - HB2 ASP- 44 12.500% * 1.0826% (0.82 0.02 0.02) = 1.083% kept HG3 PRO 23 - HB2 ASP- 44 12.500% * 1.0776% (0.16 0.10 0.02) = 1.078% kept HB2 LYS+ 66 - HB2 ASP- 44 12.500% * 0.2321% (0.18 0.02 0.02) = 0.232% Peak 1955 (4.47, 2.56, 40.90 ppm): 7 chemical-shift based assignments, quality = 0.875, support = 3.23, residual support = 36.8: O HA ASP- 44 - HB3 ASP- 44 14.286% * 99.5207% (0.88 10.0 1.00 3.25 36.98) = 99.521% kept T HA ASP- 90 - HB3 ASP- 44 14.286% * 0.2792% (0.25 1.0 10.00 0.02 0.23) = 0.279% HA ALA 13 - HB3 ASP- 44 14.286% * 0.0729% (0.64 1.0 1.00 0.02 0.02) = 0.073% HA MET 102 - HB3 ASP- 44 14.286% * 0.0568% (0.50 1.0 1.00 0.02 0.02) = 0.057% HA THR 62 - HB3 ASP- 44 14.286% * 0.0413% (0.36 1.0 1.00 0.02 0.02) = 0.041% HA THR 14 - HB3 ASP- 44 14.286% * 0.0155% (0.14 1.0 1.00 0.02 0.38) = 0.015% HA TYR 77 - HB3 ASP- 44 14.286% * 0.0136% (0.12 1.0 1.00 0.02 1.31) = 0.014% Peak 1956 (4.47, 2.69, 40.90 ppm): 7 chemical-shift based assignments, quality = 0.877, support = 2.95, residual support = 36.9: O HA ASP- 44 - HB2 ASP- 44 14.286% * 99.7714% (0.88 10.0 2.96 36.98) = 99.771% kept HA ALA 13 - HB2 ASP- 44 14.286% * 0.0731% (0.64 1.0 0.02 0.02) = 0.073% HA MET 102 - HB2 ASP- 44 14.286% * 0.0570% (0.50 1.0 0.02 0.02) = 0.057% HA THR 62 - HB2 ASP- 44 14.286% * 0.0414% (0.36 1.0 0.02 0.02) = 0.041% HA ASP- 90 - HB2 ASP- 44 14.286% * 0.0280% (0.25 1.0 0.02 0.23) = 0.028% HA THR 14 - HB2 ASP- 44 14.286% * 0.0155% (0.14 1.0 0.02 0.38) = 0.016% HA TYR 77 - HB2 ASP- 44 14.286% * 0.0136% (0.12 1.0 0.02 1.31) = 0.014% Peak 1957 (2.69, 2.69, 40.90 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (0.89) kept Peak 1958 (2.69, 2.56, 40.90 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 3.26, residual support = 36.3: O HB2 ASP- 44 - HB3 ASP- 44 25.000% * 98.2342% (0.86 10.0 3.31 36.98) = 98.234% kept HB3 PHE 51 - HB3 ASP- 44 25.000% * 1.6596% (0.43 1.0 0.67 0.02) = 1.660% kept HB2 ASP- 93 - HB3 ASP- 44 25.000% * 0.0883% (0.77 1.0 0.02 0.18) = 0.088% HB2 ASP- 75 - HB3 ASP- 44 25.000% * 0.0178% (0.16 1.0 0.02 0.02) = 0.018% Peak 1961 (8.02, 4.47, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.75, support = 4.54, residual support = 36.9: O HN ASP- 44 - HA ASP- 44 20.000% * 99.8337% (0.75 10.0 4.55 36.98) = 99.834% kept HN LYS+ 92 - HA ASP- 44 20.000% * 0.0606% (0.46 1.0 0.02 0.02) = 0.061% HN LYS+ 109 - HA ASP- 44 20.000% * 0.0560% (0.42 1.0 0.02 0.02) = 0.056% HN ALA 24 - HA ASP- 44 20.000% * 0.0320% (0.24 1.0 0.02 0.02) = 0.032% HN VAL 114 - HA ASP- 44 20.000% * 0.0178% (0.13 1.0 0.02 0.02) = 0.018% Peak 1963 (7.80, 2.69, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.546, support = 5.3, residual support = 29.1: HN SER 45 - HB2 ASP- 44 33.333% * 75.8643% (0.54 6.56 37.47) = 75.864% kept HN LEU 37 - HB2 ASP- 44 33.333% * 13.2120% (0.84 0.73 0.22) = 13.212% kept HN GLU- 36 - HB2 ASP- 44 33.333% * 10.9237% (0.25 2.06 6.01) = 10.924% kept Peak 1964 (8.03, 2.69, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.872, support = 4.61, residual support = 36.3: O HN ASP- 44 - HB2 ASP- 44 16.667% * 98.2269% (0.88 10.0 4.68 36.98) = 98.227% kept HN LEU 35 - HB2 ASP- 44 16.667% * 1.1639% (0.20 1.0 1.06 0.12) = 1.164% kept HN LYS+ 92 - HB2 ASP- 44 16.667% * 0.5339% (0.71 1.0 0.14 0.02) = 0.534% HN VAL 114 - HB2 ASP- 44 16.667% * 0.0336% (0.30 1.0 0.02 0.02) = 0.034% HN LYS+ 109 - HB2 ASP- 44 16.667% * 0.0245% (0.22 1.0 0.02 0.02) = 0.025% HN PHE 91 - HB2 ASP- 44 16.667% * 0.0172% (0.16 1.0 0.02 0.02) = 0.017% Peak 1965 (8.03, 2.56, 40.90 ppm): 6 chemical-shift based assignments, quality = 0.87, support = 5.2, residual support = 36.3: O HN ASP- 44 - HB3 ASP- 44 16.667% * 98.2896% (0.88 10.0 5.29 36.98) = 98.290% kept HN LEU 35 - HB3 ASP- 44 16.667% * 0.9220% (0.20 1.0 0.84 0.12) = 0.922% HN LYS+ 92 - HB3 ASP- 44 16.667% * 0.7129% (0.71 1.0 0.18 0.02) = 0.713% HN VAL 114 - HB3 ASP- 44 16.667% * 0.0336% (0.30 1.0 0.02 0.02) = 0.034% HN LYS+ 109 - HB3 ASP- 44 16.667% * 0.0246% (0.22 1.0 0.02 0.02) = 0.025% HN PHE 91 - HB3 ASP- 44 16.667% * 0.0173% (0.16 1.0 0.02 0.02) = 0.017% Peak 1966 (8.24, 2.56, 40.90 ppm): 5 chemical-shift based assignments, quality = 0.795, support = 0.293, residual support = 0.253: HN ASP- 90 - HB3 ASP- 44 20.000% * 50.2721% (0.74 0.36 0.23) = 50.272% kept HN ASP- 52 - HB3 ASP- 44 20.000% * 43.5898% (0.88 0.26 0.31) = 43.590% kept HN THR 111 - HB3 ASP- 44 20.000% * 2.9334% (0.77 0.02 0.02) = 2.933% kept HN ASP- 70 - HB3 ASP- 44 20.000% * 2.0511% (0.54 0.02 0.02) = 2.051% kept HN ASP- 93 - HB3 ASP- 44 20.000% * 1.1535% (0.30 0.02 0.18) = 1.154% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 1967 (7.78, 2.56, 40.90 ppm): 3 chemical-shift based assignments, quality = 0.809, support = 5.53, residual support = 31.0: HN SER 45 - HB3 ASP- 44 33.333% * 80.4707% (0.82 6.63 37.47) = 80.471% kept HN GLU- 36 - HB3 ASP- 44 33.333% * 14.1995% (0.87 1.10 6.01) = 14.199% kept HN LEU 37 - HB3 ASP- 44 33.333% * 5.3299% (0.50 0.72 0.22) = 5.330% kept Peak 1968 (4.53, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1969 (4.53, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1970 (1.22, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1971 (0.96, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1972 (0.84, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1973 (1.21, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1974 (0.89, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1975 (1.00, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1976 (0.84, 4.53, 57.40 ppm): 22 chemical-shift based assignments, quality = 0.915, support = 1.6, residual support = 4.78: QG2 VAL 84 - HA SER 45 4.545% * 33.2344% (0.99 2.53 8.53) = 33.234% kept QG1 VAL 84 - HA SER 45 4.545% * 22.5338% (0.86 1.98 8.53) = 22.534% kept QG2 ILE 79 - HA SER 45 4.545% * 9.7003% (0.99 0.74 0.02) = 9.700% kept QG2 ILE 9 - HA SER 45 4.545% * 8.7813% (0.89 0.74 0.02) = 8.781% kept QD1 ILE 9 - HA SER 45 4.545% * 8.4589% (0.79 0.80 0.02) = 8.459% kept QG2 VAL 39 - HA SER 45 4.545% * 8.3814% (0.91 0.69 0.02) = 8.381% kept HG LEU 71 - HA SER 45 4.545% * 8.1633% (0.94 0.66 0.20) = 8.163% kept QD1 LEU 68 - HA SER 45 4.545% * 0.1384% (0.52 0.02 0.02) = 0.138% QD2 LEU 37 - HA SER 45 4.545% * 0.1179% (0.44 0.02 0.02) = 0.118% QD2 LEU 61 - HA SER 45 4.545% * 0.0731% (0.27 0.02 0.02) = 0.073% QD1 LEU 50 - HA SER 45 4.545% * 0.0521% (0.20 0.02 0.02) = 0.052% QG2 VAL 84 - HA TYR 100 4.545% * 0.0463% (0.17 0.02 0.02) = 0.046% QG2 ILE 79 - HA TYR 100 4.545% * 0.0462% (0.17 0.02 0.02) = 0.046% HG LEU 71 - HA TYR 100 4.545% * 0.0438% (0.16 0.02 0.02) = 0.044% QG2 VAL 39 - HA TYR 100 4.545% * 0.0428% (0.16 0.02 0.02) = 0.043% QG2 ILE 9 - HA TYR 100 4.545% * 0.0415% (0.16 0.02 0.02) = 0.042% QG1 VAL 84 - HA TYR 100 4.545% * 0.0402% (0.15 0.02 0.02) = 0.040% QD1 ILE 9 - HA TYR 100 4.545% * 0.0371% (0.14 0.02 0.02) = 0.037% QD1 LEU 68 - HA TYR 100 4.545% * 0.0244% (0.09 0.02 0.02) = 0.024% QD2 LEU 37 - HA TYR 100 4.545% * 0.0208% (0.08 0.02 0.02) = 0.021% QD2 LEU 61 - HA TYR 100 4.545% * 0.0129% (0.05 0.02 0.02) = 0.013% QD1 LEU 50 - HA TYR 100 4.545% * 0.0092% (0.03 0.02 0.02) = 0.009% Peak 1977 (4.77, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1978 (7.24, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1979 (7.77, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1980 (8.64, 4.08, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1981 (7.33, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1982 (7.77, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1983 (8.31, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1984 (8.64, 3.88, 23.10 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1985 (7.25, 4.53, 57.40 ppm): 8 chemical-shift based assignments, quality = 0.979, support = 5.46, residual support = 53.7: O HN MET 46 - HA SER 45 12.500% * 99.9002% (0.98 10.0 5.47 53.74) = 99.900% kept QD PHE 16 - HA SER 45 12.500% * 0.0311% (0.31 1.0 0.02 0.02) = 0.031% HN ASP- 63 - HA SER 45 12.500% * 0.0251% (0.25 1.0 0.02 0.02) = 0.025% HN MET 46 - HA TYR 100 12.500% * 0.0176% (0.17 1.0 0.02 0.02) = 0.018% QE PHE 91 - HA SER 45 12.500% * 0.0136% (0.13 1.0 0.02 0.02) = 0.014% QD PHE 16 - HA TYR 100 12.500% * 0.0055% (0.05 1.0 0.02 0.02) = 0.005% HN ASP- 63 - HA TYR 100 12.500% * 0.0044% (0.04 1.0 0.02 0.02) = 0.004% QE PHE 91 - HA TYR 100 12.500% * 0.0024% (0.02 1.0 0.02 0.11) = 0.002% Peak 1986 (7.79, 4.53, 57.40 ppm): 6 chemical-shift based assignments, quality = 0.975, support = 5.03, residual support = 23.4: O HN SER 45 - HA SER 45 16.667% * 97.2322% (0.99 10.0 5.16 24.11) = 97.232% kept HN GLU- 36 - HA SER 45 16.667% * 2.0324% (0.79 1.0 0.52 0.02) = 2.032% kept HN LEU 37 - HA SER 45 16.667% * 0.6902% (0.83 1.0 0.17 0.02) = 0.690% HN SER 45 - HA TYR 100 16.667% * 0.0171% (0.17 1.0 0.02 0.02) = 0.017% HN LEU 37 - HA TYR 100 16.667% * 0.0143% (0.15 1.0 0.02 0.02) = 0.014% HN GLU- 36 - HA TYR 100 16.667% * 0.0137% (0.14 1.0 0.02 0.02) = 0.014% Peak 1987 (7.24, 1.96, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 7.14, residual support = 111.0: O HN MET 46 - HB2 MET 46 100.000% *100.0000% (0.66 10.0 7.14 111.00) = 100.000% kept Peak 1988 (7.78, 1.81, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.525, support = 5.27, residual support = 46.6: HN SER 45 - HB3 MET 46 33.333% * 86.5686% (0.53 6.00 53.74) = 86.569% kept HN GLU- 36 - HB3 MET 46 33.333% * 8.7348% (0.56 0.57 0.32) = 8.735% kept HN LEU 37 - HB3 MET 46 33.333% * 4.6966% (0.33 0.53 0.02) = 4.697% kept Peak 1989 (7.77, 1.96, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.568, support = 5.39, residual support = 46.6: HN SER 45 - HB2 MET 46 33.333% * 86.6993% (0.55 6.13 53.74) = 86.699% kept HN GLU- 36 - HB2 MET 46 33.333% * 12.5021% (0.77 0.63 0.32) = 12.502% kept HN LEU 37 - HB2 MET 46 33.333% * 0.7986% (0.24 0.13 0.02) = 0.799% Peak 1990 (9.06, 1.96, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 6.83, residual support = 70.7: HN ARG+ 47 - HB2 MET 46 100.000% *100.0000% (0.79 6.83 70.70) = 100.000% kept Peak 1991 (9.05, 1.81, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.517, support = 7.15, residual support = 70.7: HN ARG+ 47 - HB3 MET 46 100.000% *100.0000% (0.52 7.15 70.70) = 100.000% kept Peak 1992 (7.24, 1.81, 37.34 ppm): 1 chemical-shift based assignment, quality = 0.481, support = 7.43, residual support = 111.0: O HN MET 46 - HB3 MET 46 100.000% *100.0000% (0.48 10.0 7.43 111.00) = 100.000% kept Peak 1993 (7.25, 2.23, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.688, support = 6.28, residual support = 107.6: HN MET 46 - HG2 MET 46 25.000% * 96.9360% (0.70 6.47 111.00) = 96.936% kept HN ASP- 63 - HG2 MET 46 25.000% * 1.8079% (0.18 0.48 0.02) = 1.808% kept QD PHE 16 - HG2 MET 46 25.000% * 1.2152% (0.22 0.26 0.02) = 1.215% kept QE PHE 91 - HG2 MET 46 25.000% * 0.0409% (0.10 0.02 0.02) = 0.041% Peak 1994 (8.62, 2.23, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.597, support = 2.18, residual support = 5.3: HN VAL 82 - HG2 MET 46 16.667% * 53.4335% (0.70 2.80 8.67) = 53.434% kept HN LEU 57 - HG2 MET 46 16.667% * 24.4026% (0.46 1.96 2.27) = 24.403% kept HN LEU 61 - HG2 MET 46 16.667% * 15.5078% (0.66 0.87 0.58) = 15.508% kept HN THR 85 - HG2 MET 46 16.667% * 4.7267% (0.12 1.40 0.46) = 4.727% kept HN GLU- 19 - HG2 MET 46 16.667% * 1.5648% (0.11 0.53 0.12) = 1.565% kept HN MET 1 - HG2 MET 46 16.667% * 0.3646% (0.67 0.02 0.02) = 0.365% Peak 1995 (9.06, 2.23, 30.54 ppm): 1 chemical-shift based assignment, quality = 0.71, support = 6.77, residual support = 70.7: HN ARG+ 47 - HG2 MET 46 100.000% *100.0000% (0.71 6.77 70.70) = 100.000% kept Peak 1996 (8.61, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.804, support = 2.1, residual support = 5.06: HN VAL 82 - HA MET 46 20.000% * 49.3257% (0.76 2.88 8.67) = 49.326% kept HN LEU 57 - HA MET 46 20.000% * 29.2522% (0.82 1.59 2.27) = 29.252% kept HN LEU 61 - HA MET 46 20.000% * 20.8765% (0.91 1.02 0.58) = 20.876% kept HN MET 1 - HA MET 46 20.000% * 0.4059% (0.90 0.02 0.02) = 0.406% HN GLU- 19 - HA MET 46 20.000% * 0.1397% (0.31 0.02 0.12) = 0.140% Peak 1997 (9.06, 5.11, 54.49 ppm): 1 chemical-shift based assignment, quality = 0.911, support = 6.59, residual support = 70.7: O HN ARG+ 47 - HA MET 46 100.000% *100.0000% (0.91 10.0 6.59 70.70) = 100.000% kept Peak 1998 (3.69, 1.81, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.571, support = 3.57, residual support = 21.7: HA VAL 43 - HB3 MET 46 50.000% * 77.8728% (0.57 4.23 27.64) = 77.873% kept HA2 GLY 59 - HB3 MET 46 50.000% * 22.1272% (0.56 1.24 1.02) = 22.127% kept Peak 1999 (2.98, 1.81, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.415, support = 3.77, residual support = 47.1: HD3 ARG+ 47 - HB3 MET 46 14.286% * 66.0766% (0.35 1.00 4.98 70.70) = 66.077% kept HE3 LYS+ 32 - HB3 MET 46 14.286% * 32.2860% (0.57 1.00 1.49 1.12) = 32.286% kept T HG2 MET 26 - HB3 MET 46 14.286% * 0.6753% (0.09 10.00 0.02 0.02) = 0.675% HB3 PHE 91 - HB3 MET 46 14.286% * 0.3925% (0.52 1.00 0.02 0.02) = 0.393% HB2 ASP- 52 - HB3 MET 46 14.286% * 0.3505% (0.46 1.00 0.02 0.02) = 0.350% HB2 TYR 100 - HB3 MET 46 14.286% * 0.1217% (0.16 1.00 0.02 0.02) = 0.122% HB2 ASP- 55 - HB3 MET 46 14.286% * 0.0974% (0.13 1.00 0.02 0.02) = 0.097% Peak 2000 (2.64, 1.81, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.446, support = 0.955, residual support = 0.57: HE2 LYS+ 32 - HB3 MET 46 16.667% * 40.9920% (0.44 1.49 1.12) = 40.992% kept QB ASP- 112 - HB3 MET 46 16.667% * 21.4952% (0.44 0.78 0.41) = 21.495% kept QB ASP- 105 - HB3 MET 46 16.667% * 15.5781% (0.53 0.47 0.11) = 15.578% kept HB3 ASP- 70 - HB3 MET 46 16.667% * 14.0032% (0.40 0.57 0.02) = 14.003% kept QB MET 102 - HB3 MET 46 16.667% * 7.7096% (0.42 0.30 0.02) = 7.710% kept HB2 ASP- 75 - HB3 MET 46 16.667% * 0.2219% (0.18 0.02 0.02) = 0.222% Peak 2001 (0.97, 1.81, 37.34 ppm): 4 chemical-shift based assignments, quality = 0.475, support = 4.67, residual support = 21.8: QG2 VAL 43 - HB3 MET 46 25.000% * 76.3848% (0.53 5.51 27.64) = 76.385% kept QG2 THR 41 - HB3 MET 46 25.000% * 18.4700% (0.30 2.34 3.34) = 18.470% kept HG LEU 57 - HB3 MET 46 25.000% * 5.0216% (0.26 0.75 2.27) = 5.022% kept HG3 ARG+ 74 - HB3 MET 46 25.000% * 0.1236% (0.24 0.02 0.02) = 0.124% Peak 2002 (0.84, 1.81, 37.34 ppm): 11 chemical-shift based assignments, quality = 0.537, support = 2.84, residual support = 7.8: QG2 VAL 84 - HB3 MET 46 9.091% * 22.0974% (0.57 3.87 16.27) = 22.097% kept QG1 VAL 84 - HB3 MET 46 9.091% * 17.2522% (0.52 3.36 16.27) = 17.252% kept HG LEU 71 - HB3 MET 46 9.091% * 14.3078% (0.53 2.71 2.65) = 14.308% kept QG2 ILE 9 - HB3 MET 46 9.091% * 13.8135% (0.53 2.62 2.95) = 13.813% kept QG2 ILE 79 - HB3 MET 46 9.091% * 13.2518% (0.57 2.34 1.75) = 13.252% kept QD1 ILE 9 - HB3 MET 46 9.091% * 9.7208% (0.48 2.03 2.95) = 9.721% kept QG2 VAL 39 - HB3 MET 46 9.091% * 9.0247% (0.55 1.67 1.07) = 9.025% kept QD2 LEU 37 - HB3 MET 46 9.091% * 0.2409% (0.28 0.09 0.02) = 0.241% QD2 LEU 61 - HB3 MET 46 9.091% * 0.2006% (0.14 0.14 0.58) = 0.201% QD1 LEU 68 - HB3 MET 46 9.091% * 0.0648% (0.33 0.02 0.02) = 0.065% QD1 LEU 50 - HB3 MET 46 9.091% * 0.0255% (0.13 0.02 0.02) = 0.025% Peak 2003 (0.65, 1.81, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.557, support = 2.85, residual support = 3.67: QD1 ILE 48 - HB3 MET 46 33.333% * 52.5295% (0.58 3.04 4.38) = 52.529% kept QD1 LEU 31 - HB3 MET 46 33.333% * 45.4426% (0.56 2.73 3.01) = 45.443% kept QB ALA 24 - HB3 MET 46 33.333% * 2.0279% (0.09 0.76 0.12) = 2.028% kept Peak 2004 (3.70, 1.96, 37.34 ppm): 2 chemical-shift based assignments, quality = 0.708, support = 3.78, residual support = 22.5: HA VAL 43 - HB2 MET 46 50.000% * 80.8350% (0.73 4.38 27.64) = 80.835% kept HA2 GLY 59 - HB2 MET 46 50.000% * 19.1650% (0.61 1.26 1.02) = 19.165% kept Peak 2005 (2.64, 1.96, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.613, support = 0.666, residual support = 0.509: HE2 LYS+ 32 - HB2 MET 46 16.667% * 32.7890% (0.61 0.85 1.12) = 32.789% kept QB ASP- 112 - HB2 MET 46 16.667% * 28.1432% (0.61 0.73 0.41) = 28.143% kept QB ASP- 105 - HB2 MET 46 16.667% * 19.4120% (0.73 0.42 0.11) = 19.412% kept HB3 ASP- 70 - HB2 MET 46 16.667% * 18.6128% (0.55 0.54 0.02) = 18.613% kept QB MET 102 - HB2 MET 46 16.667% * 0.7319% (0.58 0.02 0.02) = 0.732% HB2 ASP- 75 - HB2 MET 46 16.667% * 0.3111% (0.24 0.02 0.02) = 0.311% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 2006 (0.97, 1.96, 37.34 ppm): 4 chemical-shift based assignments, quality = 0.728, support = 5.18, residual support = 20.4: QG2 VAL 43 - HB2 MET 46 25.000% * 70.3511% (0.79 6.14 27.64) = 70.351% kept QG2 THR 41 - HB2 MET 46 25.000% * 27.2096% (0.61 3.11 3.34) = 27.210% kept HG LEU 57 - HB2 MET 46 25.000% * 2.3882% (0.20 0.84 2.27) = 2.388% kept HG3 ARG+ 74 - HB2 MET 46 25.000% * 0.0510% (0.18 0.02 0.02) = 0.051% Peak 2007 (0.83, 1.96, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.739, support = 2.52, residual support = 4.74: T HG LEU 71 - HB2 MET 46 10.000% * 63.9622% (0.79 10.00 2.53 2.65) = 63.962% kept QG2 VAL 84 - HB2 MET 46 10.000% * 9.5330% (0.75 1.00 3.15 16.27) = 9.533% kept QG2 ILE 79 - HB2 MET 46 10.000% * 6.9285% (0.77 1.00 2.24 1.75) = 6.929% kept QG1 VAL 84 - HB2 MET 46 10.000% * 6.6504% (0.55 1.00 3.03 16.27) = 6.650% kept QG2 ILE 9 - HB2 MET 46 10.000% * 4.7034% (0.58 1.00 2.03 2.95) = 4.703% kept QG2 VAL 39 - HB2 MET 46 10.000% * 4.2015% (0.61 1.00 1.72 1.07) = 4.202% kept QD1 ILE 9 - HB2 MET 46 10.000% * 3.7828% (0.48 1.00 1.95 2.95) = 3.783% kept QD2 LEU 37 - HB2 MET 46 10.000% * 0.1876% (0.22 1.00 0.21 0.02) = 0.188% QD2 LEU 61 - HB2 MET 46 10.000% * 0.0287% (0.36 1.00 0.02 0.58) = 0.029% QD1 LEU 68 - HB2 MET 46 10.000% * 0.0218% (0.27 1.00 0.02 0.02) = 0.022% Peak 2008 (0.64, 1.96, 37.34 ppm): 3 chemical-shift based assignments, quality = 0.391, support = 2.07, residual support = 3.09: QD1 ILE 48 - HB2 MET 46 33.333% * 47.2714% (0.39 2.42 4.38) = 47.271% kept QD1 LEU 31 - HB2 MET 46 33.333% * 33.0419% (0.27 2.42 3.01) = 33.042% kept QB ALA 24 - HB2 MET 46 33.333% * 19.6867% (0.61 0.64 0.12) = 19.687% kept Peak 2009 (1.96, 2.23, 30.54 ppm): 6 chemical-shift based assignments, quality = 0.636, support = 5.15, residual support = 109.5: O T HB2 MET 46 - HG2 MET 46 16.667% * 98.6178% (0.64 10.0 10.00 5.22 111.00) = 98.618% kept T HG3 PRO 23 - HG2 MET 46 16.667% * 1.0972% (0.71 1.0 10.00 0.02 0.78) = 1.097% kept HB3 GLU- 36 - HG2 MET 46 16.667% * 0.1097% (0.71 1.0 1.00 0.02 0.32) = 0.110% HB2 LYS+ 33 - HG2 MET 46 16.667% * 0.0986% (0.64 1.0 1.00 0.02 0.02) = 0.099% HG2 PRO 17 - HG2 MET 46 16.667% * 0.0493% (0.32 1.0 1.00 0.02 0.02) = 0.049% HB2 LEU 71 - HG2 MET 46 16.667% * 0.0274% (0.18 1.0 1.00 0.02 2.65) = 0.027% Peak 2010 (0.66, 2.23, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.678, support = 2.16, residual support = 3.74: QD1 ILE 48 - HG2 MET 46 50.000% * 53.3304% (0.66 2.37 4.38) = 53.330% kept QD1 LEU 31 - HG2 MET 46 50.000% * 46.6696% (0.70 1.93 3.01) = 46.670% kept Peak 2011 (0.84, 2.23, 30.54 ppm): 11 chemical-shift based assignments, quality = 0.665, support = 2.5, residual support = 7.51: QG2 VAL 84 - HG2 MET 46 9.091% * 20.9289% (0.71 3.27 16.27) = 20.929% kept QG1 VAL 84 - HG2 MET 46 9.091% * 16.5979% (0.64 2.89 16.27) = 16.598% kept QG2 ILE 79 - HG2 MET 46 9.091% * 16.0275% (0.70 2.52 1.75) = 16.027% kept QG2 ILE 9 - HG2 MET 46 9.091% * 13.6643% (0.66 2.31 2.95) = 13.664% kept HG LEU 71 - HG2 MET 46 9.091% * 13.3466% (0.66 2.26 2.65) = 13.347% kept QG2 VAL 39 - HG2 MET 46 9.091% * 10.2636% (0.67 1.69 1.07) = 10.264% kept QD1 ILE 9 - HG2 MET 46 9.091% * 8.8550% (0.59 1.65 2.95) = 8.855% kept QD2 LEU 61 - HG2 MET 46 9.091% * 0.1528% (0.18 0.10 0.58) = 0.153% QD1 LEU 68 - HG2 MET 46 9.091% * 0.0726% (0.40 0.02 0.02) = 0.073% QD2 LEU 37 - HG2 MET 46 9.091% * 0.0624% (0.35 0.02 0.02) = 0.062% QD1 LEU 50 - HG2 MET 46 9.091% * 0.0285% (0.16 0.02 0.02) = 0.029% Peak 2012 (0.97, 2.23, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.626, support = 3.38, residual support = 19.5: QG2 VAL 43 - HG2 MET 46 25.000% * 66.6858% (0.71 4.07 27.64) = 66.686% kept QG2 THR 41 - HG2 MET 46 25.000% * 25.6058% (0.54 2.04 3.34) = 25.606% kept HG LEU 57 - HG2 MET 46 25.000% * 7.6354% (0.18 1.87 2.27) = 7.635% kept HG3 ARG+ 74 - HG2 MET 46 25.000% * 0.0730% (0.16 0.02 0.02) = 0.073% Peak 2013 (2.22, 5.11, 54.49 ppm): 5 chemical-shift based assignments, quality = 0.629, support = 5.15, residual support = 108.4: O T HG2 MET 46 - HA MET 46 20.000% * 97.6424% (0.63 10.0 10.00 5.27 111.00) = 97.642% kept HG2 GLN 49 - HA MET 46 20.000% * 2.0472% (0.90 1.0 1.00 0.29 0.93) = 2.047% kept QG GLU- 94 - HA MET 46 20.000% * 0.1233% (0.79 1.0 1.00 0.02 0.02) = 0.123% HG2 PRO 23 - HA MET 46 20.000% * 0.1233% (0.79 1.0 1.00 0.02 0.78) = 0.123% HG3 GLU- 36 - HA MET 46 20.000% * 0.0637% (0.41 1.0 1.00 0.02 0.32) = 0.064% Peak 2014 (1.96, 5.11, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.906, support = 5.79, residual support = 110.6: O T HB2 MET 46 - HA MET 46 14.286% * 99.6628% (0.91 10.0 10.00 5.80 111.00) = 99.663% kept HG3 PRO 23 - HA MET 46 14.286% * 0.0896% (0.82 1.0 1.00 0.02 0.78) = 0.090% HB3 GLU- 36 - HA MET 46 14.286% * 0.0896% (0.82 1.0 1.00 0.02 0.32) = 0.090% HB2 LYS+ 33 - HA MET 46 14.286% * 0.0686% (0.63 1.0 1.00 0.02 0.02) = 0.069% HB2 LEU 71 - HA MET 46 14.286% * 0.0448% (0.41 1.0 1.00 0.02 2.65) = 0.045% HG2 PRO 17 - HA MET 46 14.286% * 0.0249% (0.23 1.0 1.00 0.02 0.02) = 0.025% HB3 GLU- 19 - HA MET 46 14.286% * 0.0198% (0.18 1.0 1.00 0.02 0.12) = 0.020% Peak 2015 (1.82, 5.11, 54.49 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.86, residual support = 105.8: O T HB3 MET 46 - HA MET 46 14.286% * 95.2920% (0.90 10.0 10.00 6.08 111.00) = 95.292% kept QG2 THR 10 - HA MET 46 14.286% * 2.1535% (0.17 1.0 1.00 2.45 1.76) = 2.154% kept HB3 LYS+ 58 - HA MET 46 14.286% * 1.3693% (0.25 1.0 1.00 1.02 0.11) = 1.369% kept HB2 LEU 50 - HA MET 46 14.286% * 0.9345% (0.48 1.0 1.00 0.37 0.02) = 0.934% HB2 LEU 35 - HA MET 46 14.286% * 0.0942% (0.89 1.0 1.00 0.02 0.02) = 0.094% HG LEU 35 - HA MET 46 14.286% * 0.0942% (0.89 1.0 1.00 0.02 0.02) = 0.094% HG2 LYS+ 32 - HA MET 46 14.286% * 0.0622% (0.59 1.0 1.00 0.02 1.12) = 0.062% Peak 2016 (0.97, 5.11, 54.49 ppm): 4 chemical-shift based assignments, quality = 0.691, support = 2.88, residual support = 18.1: QG2 VAL 43 - HA MET 46 25.000% * 61.3829% (0.84 3.38 27.64) = 61.383% kept QG2 THR 41 - HA MET 46 25.000% * 24.8829% (0.48 2.41 3.34) = 24.883% kept HG LEU 57 - HA MET 46 25.000% * 13.5724% (0.41 1.54 2.27) = 13.572% kept HG3 ARG+ 74 - HA MET 46 25.000% * 0.1617% (0.37 0.02 0.02) = 0.162% Peak 2017 (0.84, 5.11, 54.49 ppm): 11 chemical-shift based assignments, quality = 0.845, support = 2.91, residual support = 7.72: QG2 VAL 84 - HA MET 46 9.091% * 20.2543% (0.82 4.00 16.27) = 20.254% kept QG1 VAL 84 - HA MET 46 9.091% * 18.2722% (0.91 3.24 16.27) = 18.272% kept QG2 ILE 9 - HA MET 46 9.091% * 16.7980% (0.91 2.98 2.95) = 16.798% kept QD1 ILE 9 - HA MET 46 9.091% * 11.8169% (0.89 2.14 2.95) = 11.817% kept HG LEU 71 - HA MET 46 9.091% * 11.3645% (0.66 2.77 2.65) = 11.365% kept QG2 ILE 79 - HA MET 46 9.091% * 11.2639% (0.79 2.30 1.75) = 11.264% kept QG2 VAL 39 - HA MET 46 9.091% * 9.9862% (0.91 1.77 1.07) = 9.986% kept QD1 LEU 68 - HA MET 46 9.091% * 0.0904% (0.73 0.02 0.02) = 0.090% QD2 LEU 37 - HA MET 46 9.091% * 0.0820% (0.66 0.02 0.02) = 0.082% QD1 LEU 50 - HA MET 46 9.091% * 0.0464% (0.37 0.02 0.02) = 0.046% QD1 LEU 7 - HA MET 46 9.091% * 0.0251% (0.20 0.02 0.02) = 0.025% Peak 2018 (7.24, 2.01, 30.54 ppm): 4 chemical-shift based assignments, quality = 0.613, support = 6.39, residual support = 99.0: HN MET 46 - HG3 MET 46 25.000% * 89.2097% (0.62 7.06 111.00) = 89.210% kept HN MET 46 - HB2 GLU- 19 25.000% * 10.7017% (0.60 0.87 0.12) = 10.702% kept QD PHE 16 - HG3 MET 46 25.000% * 0.0449% (0.11 0.02 0.02) = 0.045% QD PHE 16 - HB2 GLU- 19 25.000% * 0.0436% (0.11 0.02 0.02) = 0.044% Peak 2019 (9.05, 2.01, 30.54 ppm): 2 chemical-shift based assignments, quality = 0.541, support = 5.82, residual support = 63.8: HN ARG+ 47 - HG3 MET 46 50.000% * 90.2306% (0.54 6.37 70.70) = 90.231% kept HN ARG+ 47 - HB2 GLU- 19 50.000% * 9.7694% (0.53 0.71 0.02) = 9.769% kept Peak 2020 (4.64, 1.64, 33.13 ppm): 7 chemical-shift based assignments, quality = 0.613, support = 6.01, residual support = 158.7: O HA ARG+ 47 - HB2 ARG+ 47 14.286% * 94.2452% (0.60 10.0 6.34 168.43) = 94.245% kept HA ASP- 15 - HB2 ARG+ 47 14.286% * 4.7901% (0.93 1.0 0.66 0.10) = 4.790% kept HA PRO 17 - HB2 ARG+ 47 14.286% * 0.7278% (0.90 1.0 0.10 0.02) = 0.728% HA THR 42 - HB2 ARG+ 47 14.286% * 0.0884% (0.57 1.0 0.02 0.02) = 0.088% HA SER 67 - HB2 ARG+ 47 14.286% * 0.0599% (0.38 1.0 0.02 0.02) = 0.060% HA LEU 61 - HB2 ARG+ 47 14.286% * 0.0599% (0.38 1.0 0.02 0.28) = 0.060% HA TRP 117 - HB2 ARG+ 47 14.286% * 0.0288% (0.18 1.0 0.02 0.02) = 0.029% Peak 2021 (1.64, 1.50, 33.13 ppm): 13 chemical-shift based assignments, quality = 0.899, support = 4.14, residual support = 157.8: O HB2 ARG+ 47 - HB3 ARG+ 47 7.692% * 93.6233% (0.92 10.0 4.38 168.43) = 93.623% kept QG2 THR 10 - HB3 ARG+ 47 7.692% * 2.9982% (0.58 1.0 1.02 2.79) = 2.998% kept HB3 LYS+ 58 - HB3 ARG+ 47 7.692% * 1.7725% (0.92 1.0 0.38 1.84) = 1.772% kept HB VAL 73 - HB3 ARG+ 47 7.692% * 0.9901% (0.60 1.0 0.32 0.02) = 0.990% QD LYS+ 92 - HB3 ARG+ 47 7.692% * 0.0936% (0.92 1.0 0.02 0.02) = 0.094% QD LYS+ 120 - HB3 ARG+ 47 7.692% * 0.0926% (0.91 1.0 0.02 0.02) = 0.093% QD LYS+ 119 - HB3 ARG+ 47 7.692% * 0.0872% (0.86 1.0 0.02 0.02) = 0.087% HG2 LYS+ 34 - HB3 ARG+ 47 7.692% * 0.0847% (0.84 1.0 0.02 0.02) = 0.085% HD3 LYS+ 34 - HB3 ARG+ 47 7.692% * 0.0789% (0.78 1.0 0.02 0.02) = 0.079% HB2 LEU 7 - HB3 ARG+ 47 7.692% * 0.0649% (0.64 1.0 0.02 0.02) = 0.065% HG LEU 7 - HB3 ARG+ 47 7.692% * 0.0460% (0.45 1.0 0.02 0.02) = 0.046% QB LYS+ 118 - HB3 ARG+ 47 7.692% * 0.0388% (0.38 1.0 0.02 0.02) = 0.039% QD LYS+ 99 - HB3 ARG+ 47 7.692% * 0.0292% (0.29 1.0 0.02 0.02) = 0.029% Peak 2022 (3.00, 1.35, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.478, support = 4.79, residual support = 111.9: O T HD3 ARG+ 47 - HG3 ARG+ 47 16.667% * 66.1843% (0.57 10.0 10.00 6.57 168.43) = 66.184% kept T HE2 LYS+ 58 - HG3 ARG+ 47 16.667% * 24.4140% (0.25 1.0 10.00 1.70 1.84) = 24.414% kept T HB2 ASP- 52 - HG3 ARG+ 47 16.667% * 9.2863% (0.48 1.0 10.00 0.33 0.11) = 9.286% kept HB2 TYR 100 - HG3 ARG+ 47 16.667% * 0.0675% (0.58 1.0 1.00 0.02 0.02) = 0.068% HE3 LYS+ 32 - HG3 ARG+ 47 16.667% * 0.0341% (0.29 1.0 1.00 0.02 0.02) = 0.034% HB3 PHE 91 - HG3 ARG+ 47 16.667% * 0.0138% (0.12 1.0 1.00 0.02 0.02) = 0.014% Peak 2023 (3.08, 1.35, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.559, support = 4.68, residual support = 165.8: O T HD2 ARG+ 47 - HG3 ARG+ 47 20.000% * 98.4061% (0.57 10.0 10.00 4.75 168.43) = 98.406% kept HB2 TYR 107 - HG3 ARG+ 47 20.000% * 1.3183% (0.22 1.0 1.00 0.68 0.25) = 1.318% kept HB2 ASN 12 - HG3 ARG+ 47 20.000% * 0.1038% (0.60 1.0 1.00 0.02 0.02) = 0.104% HB2 PHE 91 - HG3 ARG+ 47 20.000% * 0.1004% (0.58 1.0 1.00 0.02 0.02) = 0.100% HE2 LYS+ 34 - HG3 ARG+ 47 20.000% * 0.0715% (0.41 1.0 1.00 0.02 0.02) = 0.071% Peak 2024 (4.64, 1.35, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.518, support = 4.78, residual support = 112.0: O T HA ARG+ 47 - HG3 ARG+ 47 16.667% * 66.4581% (0.50 10.0 10.00 6.75 168.43) = 66.458% kept T HA ASP- 15 - HG3 ARG+ 47 16.667% * 33.0017% (0.57 1.0 10.00 0.88 0.10) = 33.002% kept HA PRO 17 - HG3 ARG+ 47 16.667% * 0.4109% (0.60 1.0 1.00 0.10 0.02) = 0.411% HA LEU 61 - HG3 ARG+ 47 16.667% * 0.0483% (0.36 1.0 1.00 0.02 0.28) = 0.048% HA SER 67 - HG3 ARG+ 47 16.667% * 0.0483% (0.36 1.0 1.00 0.02 0.02) = 0.048% HA THR 42 - HG3 ARG+ 47 16.667% * 0.0327% (0.25 1.0 1.00 0.02 0.02) = 0.033% Peak 2025 (4.64, 3.00, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.73, support = 5.51, residual support = 137.8: T HA ARG+ 47 - HD3 ARG+ 47 16.667% * 81.7886% (0.71 10.00 6.66 168.43) = 81.789% kept T HA ASP- 15 - HD3 ARG+ 47 16.667% * 16.9242% (0.81 10.00 0.37 0.10) = 16.924% kept HA PRO 17 - HD3 ARG+ 47 16.667% * 1.1282% (0.85 1.00 0.23 0.02) = 1.128% kept HA LEU 61 - HD3 ARG+ 47 16.667% * 0.0594% (0.52 1.00 0.02 0.28) = 0.059% HA SER 67 - HD3 ARG+ 47 16.667% * 0.0594% (0.52 1.00 0.02 0.02) = 0.059% HA THR 42 - HD3 ARG+ 47 16.667% * 0.0403% (0.35 1.00 0.02 0.02) = 0.040% Peak 2026 (4.78, 3.00, 43.81 ppm): 1 chemical-shift based assignment, quality = 0.19, support = 1.42, residual support = 2.98: HA GLN 49 - HD3 ARG+ 47 100.000% *100.0000% (0.19 1.42 2.98) = 100.000% kept Not enough quality. Peak unassigned. Peak 2027 (4.64, 3.07, 43.81 ppm): 6 chemical-shift based assignments, quality = 0.73, support = 4.51, residual support = 130.6: T HA ARG+ 47 - HD2 ARG+ 47 16.667% * 77.5289% (0.71 10.00 5.67 168.43) = 77.529% kept T HA ASP- 15 - HD2 ARG+ 47 16.667% * 21.8410% (0.81 10.00 0.50 0.10) = 21.841% kept HA PRO 17 - HD2 ARG+ 47 16.667% * 0.4794% (0.85 1.00 0.10 0.02) = 0.479% HA LEU 61 - HD2 ARG+ 47 16.667% * 0.0563% (0.52 1.00 0.02 0.28) = 0.056% HA SER 67 - HD2 ARG+ 47 16.667% * 0.0563% (0.52 1.00 0.02 0.02) = 0.056% HA THR 42 - HD2 ARG+ 47 16.667% * 0.0382% (0.35 1.00 0.02 0.02) = 0.038% Peak 2028 (4.78, 3.07, 43.81 ppm): 1 chemical-shift based assignment, quality = 0.19, support = 0.685, residual support = 2.98: T HA GLN 49 - HD2 ARG+ 47 100.000% *100.0000% (0.19 10.00 0.69 2.98) = 100.000% kept Not enough quality. Peak unassigned. Peak 2029 (1.58, 3.00, 43.81 ppm): 11 chemical-shift based assignments, quality = 0.838, support = 5.95, residual support = 161.9: O T HG2 ARG+ 47 - HD3 ARG+ 47 9.091% * 96.0857% (0.85 10.0 10.00 6.18 168.43) = 96.086% kept QG2 THR 10 - HD3 ARG+ 47 9.091% * 2.4282% (0.67 1.0 1.00 0.64 2.79) = 2.428% kept T QB ARG+ 115 - HD3 ARG+ 47 9.091% * 0.9524% (0.85 1.0 10.00 0.02 0.02) = 0.952% QD LYS+ 58 - HD3 ARG+ 47 9.091% * 0.0959% (0.85 1.0 1.00 0.02 1.84) = 0.096% HB2 LEU 57 - HD3 ARG+ 47 9.091% * 0.0927% (0.83 1.0 1.00 0.02 0.21) = 0.093% HG3 LYS+ 34 - HD3 ARG+ 47 9.091% * 0.0887% (0.79 1.0 1.00 0.02 0.02) = 0.089% HB3 LYS+ 58 - HD3 ARG+ 47 9.091% * 0.0746% (0.66 1.0 1.00 0.02 1.84) = 0.075% HB3 GLN 49 - HD3 ARG+ 47 9.091% * 0.0583% (0.52 1.0 1.00 0.02 2.98) = 0.058% QD LYS+ 66 - HD3 ARG+ 47 9.091% * 0.0544% (0.48 1.0 1.00 0.02 0.02) = 0.054% QD LYS+ 69 - HD3 ARG+ 47 9.091% * 0.0395% (0.35 1.0 1.00 0.02 0.02) = 0.040% HB3 LEU 37 - HD3 ARG+ 47 9.091% * 0.0297% (0.26 1.0 1.00 0.02 0.02) = 0.030% Peak 2030 (1.35, 3.00, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.847, support = 6.35, residual support = 162.4: O HG3 ARG+ 47 - HD3 ARG+ 47 10.000% * 96.3893% (0.85 10.0 6.57 168.43) = 96.389% kept QG2 THR 10 - HD3 ARG+ 47 10.000% * 2.8871% (0.79 1.0 0.64 2.79) = 2.887% kept HB2 LYS+ 20 - HD3 ARG+ 47 10.000% * 0.3075% (0.71 1.0 0.08 0.02) = 0.308% QG LYS+ 109 - HD3 ARG+ 47 10.000% * 0.0964% (0.85 1.0 0.02 0.02) = 0.096% HB3 LEU 7 - HD3 ARG+ 47 10.000% * 0.0890% (0.79 1.0 0.02 0.02) = 0.089% HB3 LEU 28 - HD3 ARG+ 47 10.000% * 0.0805% (0.71 1.0 0.02 1.75) = 0.081% HG LEU 28 - HD3 ARG+ 47 10.000% * 0.0469% (0.42 1.0 0.02 1.75) = 0.047% QG LYS+ 120 - HD3 ARG+ 47 10.000% * 0.0432% (0.38 1.0 0.02 0.02) = 0.043% HB3 LEU 35 - HD3 ARG+ 47 10.000% * 0.0432% (0.38 1.0 0.02 0.02) = 0.043% HG3 LYS+ 58 - HD3 ARG+ 47 10.000% * 0.0169% (0.15 1.0 0.02 1.84) = 0.017% Peak 2031 (0.68, 3.00, 43.81 ppm): 8 chemical-shift based assignments, quality = 0.318, support = 2.73, residual support = 18.1: QG1 VAL 82 - HD3 ARG+ 47 12.500% * 40.5516% (0.52 1.65 21.51) = 40.552% kept QD1 ILE 48 - HD3 ARG+ 47 12.500% * 34.3965% (0.15 4.84 25.92) = 34.397% kept QD1 LEU 31 - HD3 ARG+ 47 12.500% * 20.8894% (0.24 1.85 2.08) = 20.889% kept QG2 VAL 73 - HD3 ARG+ 47 12.500% * 2.2425% (0.19 0.25 0.02) = 2.242% kept QD1 ILE 79 - HD3 ARG+ 47 12.500% * 1.4734% (0.17 0.18 2.44) = 1.473% kept QG2 VAL 4 - HD3 ARG+ 47 12.500% * 0.1607% (0.17 0.02 0.02) = 0.161% QD1 LEU 57 - HD3 ARG+ 47 12.500% * 0.1607% (0.17 0.02 0.21) = 0.161% QG1 VAL 4 - HD3 ARG+ 47 12.500% * 0.1253% (0.13 0.02 0.02) = 0.125% Peak 2032 (0.83, 3.00, 43.81 ppm): 9 chemical-shift based assignments, quality = 0.625, support = 2.54, residual support = 9.11: HG LEU 71 - HD3 ARG+ 47 11.111% * 38.1721% (0.77 3.57 15.99) = 38.172% kept QG2 ILE 79 - HD3 ARG+ 47 11.111% * 21.8680% (0.65 2.40 2.44) = 21.868% kept QG2 VAL 84 - HD3 ARG+ 47 11.111% * 17.4104% (0.62 2.01 8.63) = 17.410% kept QG1 VAL 84 - HD3 ARG+ 47 11.111% * 9.9130% (0.35 2.02 8.63) = 9.913% kept QG2 ILE 9 - HD3 ARG+ 47 11.111% * 5.6404% (0.38 1.06 1.17) = 5.640% kept QG2 VAL 39 - HD3 ARG+ 47 11.111% * 4.2034% (0.42 0.72 0.37) = 4.203% kept QD1 ILE 9 - HD3 ARG+ 47 11.111% * 2.5828% (0.29 0.64 1.17) = 2.583% kept QD2 LEU 61 - HD3 ARG+ 47 11.111% * 0.1731% (0.62 0.02 0.28) = 0.173% QD1 LEU 68 - HD3 ARG+ 47 11.111% * 0.0368% (0.13 0.02 0.02) = 0.037% Peak 2033 (1.58, 3.07, 43.81 ppm): 11 chemical-shift based assignments, quality = 0.84, support = 4.39, residual support = 160.4: O T HG2 ARG+ 47 - HD2 ARG+ 47 9.091% * 95.1946% (0.85 10.0 10.00 4.60 168.43) = 95.195% kept QB ARG+ 115 - HD2 ARG+ 47 9.091% * 1.8014% (0.85 1.0 1.00 0.38 0.02) = 1.801% kept QG2 THR 10 - HD2 ARG+ 47 9.091% * 1.6844% (0.67 1.0 1.00 0.45 2.79) = 1.684% kept T HG3 LYS+ 34 - HD2 ARG+ 47 9.091% * 0.8788% (0.79 1.0 10.00 0.02 0.02) = 0.879% QD LYS+ 58 - HD2 ARG+ 47 9.091% * 0.0950% (0.85 1.0 1.00 0.02 1.84) = 0.095% HB2 LEU 57 - HD2 ARG+ 47 9.091% * 0.0919% (0.83 1.0 1.00 0.02 0.21) = 0.092% HB3 LYS+ 58 - HD2 ARG+ 47 9.091% * 0.0739% (0.66 1.0 1.00 0.02 1.84) = 0.074% HB3 GLN 49 - HD2 ARG+ 47 9.091% * 0.0577% (0.52 1.0 1.00 0.02 2.98) = 0.058% QD LYS+ 66 - HD2 ARG+ 47 9.091% * 0.0539% (0.48 1.0 1.00 0.02 0.02) = 0.054% QD LYS+ 69 - HD2 ARG+ 47 9.091% * 0.0391% (0.35 1.0 1.00 0.02 0.02) = 0.039% HB3 LEU 37 - HD2 ARG+ 47 9.091% * 0.0294% (0.26 1.0 1.00 0.02 0.02) = 0.029% Peak 2034 (1.35, 3.07, 43.81 ppm): 10 chemical-shift based assignments, quality = 0.847, support = 4.62, residual support = 163.8: O HG3 ARG+ 47 - HD2 ARG+ 47 10.000% * 97.2310% (0.85 10.0 4.75 168.43) = 97.231% kept QG2 THR 10 - HD2 ARG+ 47 10.000% * 2.0390% (0.79 1.0 0.45 2.79) = 2.039% kept HB2 LYS+ 20 - HD2 ARG+ 47 10.000% * 0.3102% (0.71 1.0 0.08 0.02) = 0.310% QG LYS+ 109 - HD2 ARG+ 47 10.000% * 0.0972% (0.85 1.0 0.02 0.02) = 0.097% HB3 LEU 7 - HD2 ARG+ 47 10.000% * 0.0898% (0.79 1.0 0.02 0.02) = 0.090% HB3 LEU 28 - HD2 ARG+ 47 10.000% * 0.0812% (0.71 1.0 0.02 1.75) = 0.081% HG LEU 28 - HD2 ARG+ 47 10.000% * 0.0473% (0.42 1.0 0.02 1.75) = 0.047% QG LYS+ 120 - HD2 ARG+ 47 10.000% * 0.0436% (0.38 1.0 0.02 0.02) = 0.044% HB3 LEU 35 - HD2 ARG+ 47 10.000% * 0.0436% (0.38 1.0 0.02 0.02) = 0.044% HG3 LYS+ 58 - HD2 ARG+ 47 10.000% * 0.0170% (0.15 1.0 0.02 1.84) = 0.017% Peak 2035 (0.83, 3.07, 43.81 ppm): 9 chemical-shift based assignments, quality = 0.637, support = 2.4, residual support = 9.77: HG LEU 71 - HD2 ARG+ 47 11.111% * 42.7934% (0.77 3.49 15.99) = 42.793% kept QG2 ILE 79 - HD2 ARG+ 47 11.111% * 19.5366% (0.65 1.87 2.44) = 19.537% kept QG2 VAL 84 - HD2 ARG+ 47 11.111% * 17.6405% (0.62 1.78 8.63) = 17.641% kept QG1 VAL 84 - HD2 ARG+ 47 11.111% * 9.7225% (0.35 1.73 8.63) = 9.722% kept QG2 ILE 9 - HD2 ARG+ 47 11.111% * 4.8799% (0.38 0.80 1.17) = 4.880% kept QG2 VAL 39 - HD2 ARG+ 47 11.111% * 3.2560% (0.42 0.49 0.37) = 3.256% kept QD1 ILE 9 - HD2 ARG+ 47 11.111% * 1.9301% (0.29 0.41 1.17) = 1.930% kept QD2 LEU 61 - HD2 ARG+ 47 11.111% * 0.1987% (0.62 0.02 0.28) = 0.199% QD1 LEU 68 - HD2 ARG+ 47 11.111% * 0.0422% (0.13 0.02 0.02) = 0.042% Peak 2036 (0.68, 3.07, 43.81 ppm): 8 chemical-shift based assignments, quality = 0.327, support = 2.43, residual support = 18.3: QG1 VAL 82 - HD2 ARG+ 47 12.500% * 43.5491% (0.52 1.62 21.51) = 43.549% kept QD1 ILE 48 - HD2 ARG+ 47 12.500% * 32.9856% (0.15 4.25 25.92) = 32.986% kept QD1 LEU 31 - HD2 ARG+ 47 12.500% * 19.6706% (0.24 1.60 2.08) = 19.671% kept QG2 VAL 73 - HD2 ARG+ 47 12.500% * 2.4486% (0.19 0.25 0.02) = 2.449% kept QD1 ILE 79 - HD2 ARG+ 47 12.500% * 0.8584% (0.17 0.10 2.44) = 0.858% QG2 VAL 4 - HD2 ARG+ 47 12.500% * 0.1755% (0.17 0.02 0.02) = 0.175% QD1 LEU 57 - HD2 ARG+ 47 12.500% * 0.1755% (0.17 0.02 0.21) = 0.175% QG1 VAL 4 - HD2 ARG+ 47 12.500% * 0.1368% (0.13 0.02 0.02) = 0.137% Peak 2037 (0.82, 1.35, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.31, support = 3.07, residual support = 10.7: T HG LEU 71 - HG3 ARG+ 47 10.000% * 60.5214% (0.39 10.00 3.59 15.99) = 60.521% kept T QD2 LEU 28 - HG3 ARG+ 47 10.000% * 26.0118% (0.17 10.00 2.34 1.75) = 26.012% kept QG2 ILE 79 - HG3 ARG+ 47 10.000% * 5.7317% (0.29 1.00 2.52 2.44) = 5.732% kept QG2 VAL 84 - HG3 ARG+ 47 10.000% * 5.0625% (0.27 1.00 2.41 8.63) = 5.062% kept QG2 VAL 39 - HG3 ARG+ 47 10.000% * 1.5322% (0.15 1.00 1.31 0.37) = 1.532% kept QG2 ILE 9 - HG3 ARG+ 47 10.000% * 0.9982% (0.13 1.00 0.96 1.17) = 0.998% QD2 LEU 61 - HG3 ARG+ 47 10.000% * 0.0885% (0.57 1.00 0.02 0.28) = 0.088% QD2 LEU 7 - HG3 ARG+ 47 10.000% * 0.0208% (0.13 1.00 0.02 0.02) = 0.021% QG1 VAL 84 - HG3 ARG+ 47 10.000% * 0.0185% (0.12 1.00 0.02 8.63) = 0.019% QD1 ILE 9 - HG3 ARG+ 47 10.000% * 0.0144% (0.09 1.00 0.02 1.17) = 0.014% Peak 2038 (1.37, 1.58, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.337, support = 3.88, residual support = 128.8: O T HG3 ARG+ 47 - HG2 ARG+ 47 11.111% * 76.0758% (0.27 10.0 10.00 4.22 168.43) = 76.076% kept QG2 THR 10 - HG2 ARG+ 47 11.111% * 23.3272% (0.57 1.0 1.00 2.87 2.79) = 23.327% kept HG LEU 28 - HG2 ARG+ 47 11.111% * 0.1693% (0.60 1.0 1.00 0.02 1.75) = 0.169% QG LYS+ 119 - HG2 ARG+ 47 11.111% * 0.1232% (0.43 1.0 1.00 0.02 0.02) = 0.123% HB3 LEU 7 - HG2 ARG+ 47 11.111% * 0.1166% (0.41 1.0 1.00 0.02 0.02) = 0.117% QG LYS+ 109 - HG2 ARG+ 47 11.111% * 0.0761% (0.27 1.0 1.00 0.02 0.02) = 0.076% HB2 ARG+ 74 - HG2 ARG+ 47 11.111% * 0.0524% (0.18 1.0 1.00 0.02 0.02) = 0.052% HB3 LEU 28 - HG2 ARG+ 47 11.111% * 0.0297% (0.10 1.0 1.00 0.02 1.75) = 0.030% HB2 LYS+ 20 - HG2 ARG+ 47 11.111% * 0.0297% (0.10 1.0 1.00 0.02 0.02) = 0.030% Peak 2039 (1.58, 1.35, 27.31 ppm): 11 chemical-shift based assignments, quality = 0.579, support = 3.88, residual support = 152.3: O T HG2 ARG+ 47 - HG3 ARG+ 47 9.091% * 90.3203% (0.60 10.0 10.00 4.22 168.43) = 90.320% kept QG2 THR 10 - HG3 ARG+ 47 9.091% * 3.9529% (0.47 1.0 1.00 1.12 2.79) = 3.953% kept QB ARG+ 115 - HG3 ARG+ 47 9.091% * 2.1576% (0.59 1.0 1.00 0.48 0.02) = 2.158% kept HB3 LYS+ 58 - HG3 ARG+ 47 9.091% * 1.8155% (0.46 1.0 1.00 0.52 1.84) = 1.816% kept T QD LYS+ 58 - HG3 ARG+ 47 9.091% * 0.9012% (0.60 1.0 10.00 0.02 1.84) = 0.901% HB3 LEU 37 - HG3 ARG+ 47 9.091% * 0.5389% (0.18 1.0 1.00 0.39 0.02) = 0.539% HB2 LEU 57 - HG3 ARG+ 47 9.091% * 0.0872% (0.58 1.0 1.00 0.02 0.21) = 0.087% HG3 LYS+ 34 - HG3 ARG+ 47 9.091% * 0.0834% (0.55 1.0 1.00 0.02 0.02) = 0.083% HB3 GLN 49 - HG3 ARG+ 47 9.091% * 0.0548% (0.36 1.0 1.00 0.02 2.98) = 0.055% QD LYS+ 66 - HG3 ARG+ 47 9.091% * 0.0511% (0.34 1.0 1.00 0.02 0.02) = 0.051% QD LYS+ 69 - HG3 ARG+ 47 9.091% * 0.0371% (0.25 1.0 1.00 0.02 0.02) = 0.037% Peak 2040 (0.83, 1.58, 27.31 ppm): 9 chemical-shift based assignments, quality = 0.452, support = 4.3, residual support = 10.5: HG LEU 71 - HG2 ARG+ 47 11.111% * 51.6437% (0.54 6.56 15.99) = 51.644% kept QG2 ILE 79 - HG2 ARG+ 47 11.111% * 14.6151% (0.46 2.18 2.44) = 14.615% kept QG2 VAL 84 - HG2 ARG+ 47 11.111% * 13.3358% (0.43 2.09 8.63) = 13.336% kept QG2 ILE 9 - HG2 ARG+ 47 11.111% * 6.9308% (0.27 1.76 1.17) = 6.931% kept QG1 VAL 84 - HG2 ARG+ 47 11.111% * 6.8402% (0.25 1.90 8.63) = 6.840% kept QD1 ILE 9 - HG2 ARG+ 47 11.111% * 3.6770% (0.20 1.23 1.17) = 3.677% kept QG2 VAL 39 - HG2 ARG+ 47 11.111% * 2.8029% (0.29 0.66 0.37) = 2.803% kept QD2 LEU 61 - HG2 ARG+ 47 11.111% * 0.1274% (0.43 0.02 0.28) = 0.127% QD1 LEU 68 - HG2 ARG+ 47 11.111% * 0.0271% (0.09 0.02 0.02) = 0.027% Peak 2041 (0.83, 1.50, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.825, support = 2.52, residual support = 8.86: HG LEU 71 - HB3 ARG+ 47 10.000% * 33.7373% (0.93 3.65 15.99) = 33.737% kept QG2 VAL 84 - HB3 ARG+ 47 10.000% * 23.0522% (0.86 2.69 8.63) = 23.052% kept QG2 ILE 79 - HB3 ARG+ 47 10.000% * 17.8944% (0.88 2.04 2.44) = 17.894% kept QG1 VAL 84 - HB3 ARG+ 47 10.000% * 10.4928% (0.60 1.75 8.63) = 10.493% kept QG2 ILE 9 - HB3 ARG+ 47 10.000% * 6.9737% (0.64 1.09 1.17) = 6.974% kept QG2 VAL 39 - HB3 ARG+ 47 10.000% * 4.4201% (0.68 0.66 0.37) = 4.420% kept QD1 ILE 9 - HB3 ARG+ 47 10.000% * 3.2357% (0.53 0.62 1.17) = 3.236% kept QD2 LEU 61 - HB3 ARG+ 47 10.000% * 0.0903% (0.45 0.02 0.28) = 0.090% QD1 LEU 68 - HB3 ARG+ 47 10.000% * 0.0572% (0.29 0.02 0.02) = 0.057% QD2 LEU 37 - HB3 ARG+ 47 10.000% * 0.0462% (0.23 0.02 0.02) = 0.046% Peak 2042 (0.69, 1.50, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.729, support = 2.57, residual support = 19.3: QG1 VAL 82 - HB3 ARG+ 47 16.667% * 89.4493% (0.78 2.84 21.51) = 89.449% kept QG2 VAL 4 - HB3 ARG+ 47 16.667% * 4.6724% (0.35 0.33 0.02) = 4.672% kept QG1 VAL 4 - HB3 ARG+ 47 16.667% * 3.8425% (0.29 0.33 0.02) = 3.843% kept QD1 ILE 79 - HB3 ARG+ 47 16.667% * 1.4437% (0.35 0.10 2.44) = 1.444% kept QG2 VAL 73 - HB3 ARG+ 47 16.667% * 0.3095% (0.38 0.02 0.02) = 0.310% QD1 LEU 57 - HB3 ARG+ 47 16.667% * 0.2826% (0.35 0.02 0.21) = 0.283% Peak 2043 (0.84, 1.64, 33.13 ppm): 11 chemical-shift based assignments, quality = 0.875, support = 2.44, residual support = 8.17: HG LEU 71 - HB2 ARG+ 47 9.091% * 27.9566% (0.88 1.00 3.65 15.99) = 27.957% kept QG2 VAL 84 - HB2 ARG+ 47 9.091% * 22.7766% (0.93 1.00 2.81 8.63) = 22.777% kept QG2 ILE 79 - HB2 ARG+ 47 9.091% * 17.2913% (0.93 1.00 2.14 2.44) = 17.291% kept QG1 VAL 84 - HB2 ARG+ 47 9.091% * 13.1943% (0.81 1.00 1.88 8.63) = 13.194% kept QG2 ILE 9 - HB2 ARG+ 47 9.091% * 6.4148% (0.84 1.00 0.88 1.17) = 6.415% kept QD1 ILE 9 - HB2 ARG+ 47 9.091% * 6.2537% (0.75 1.00 0.96 1.17) = 6.254% kept QG2 VAL 39 - HB2 ARG+ 47 9.091% * 5.5890% (0.86 1.00 0.75 0.37) = 5.589% kept T QD1 LEU 50 - HB2 ARG+ 47 9.091% * 0.3208% (0.18 10.00 0.02 0.33) = 0.321% QD1 LEU 68 - HB2 ARG+ 47 9.091% * 0.0853% (0.49 1.00 0.02 0.02) = 0.085% QD2 LEU 37 - HB2 ARG+ 47 9.091% * 0.0727% (0.42 1.00 0.02 0.02) = 0.073% QD2 LEU 61 - HB2 ARG+ 47 9.091% * 0.0451% (0.26 1.00 0.02 0.28) = 0.045% Peak 2044 (0.68, 1.64, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.367, support = 2.77, residual support = 17.6: QD1 ILE 48 - HB2 ARG+ 47 33.333% * 41.4109% (0.32 3.71 25.92) = 41.411% kept QD1 LEU 31 - HB2 ARG+ 47 33.333% * 29.4640% (0.45 1.85 2.08) = 29.464% kept QG1 VAL 82 - HB2 ARG+ 47 33.333% * 29.1251% (0.35 2.37 21.51) = 29.125% kept Peak 2045 (1.50, 1.64, 33.13 ppm): 8 chemical-shift based assignments, quality = 0.9, support = 4.01, residual support = 150.5: O T HB3 ARG+ 47 - HB2 ARG+ 47 12.500% * 89.2484% (0.93 10.0 10.00 4.38 168.43) = 89.248% kept QG2 THR 10 - HB2 ARG+ 47 12.500% * 5.5075% (0.89 1.0 1.00 1.29 2.79) = 5.507% kept QD LYS+ 21 - HB2 ARG+ 47 12.500% * 1.4593% (0.32 1.0 1.00 0.96 0.20) = 1.459% kept HB2 LYS+ 21 - HB2 ARG+ 47 12.500% * 1.3870% (0.45 1.0 1.00 0.64 0.20) = 1.387% kept HG12 ILE 9 - HB2 ARG+ 47 12.500% * 1.0713% (0.90 1.0 1.00 0.25 1.17) = 1.071% kept HB3 LYS+ 58 - HB2 ARG+ 47 12.500% * 0.8837% (0.30 1.0 1.00 0.61 1.84) = 0.884% QD LYS+ 32 - HB2 ARG+ 47 12.500% * 0.3565% (0.53 1.0 1.00 0.14 0.02) = 0.356% QG LYS+ 33 - HB2 ARG+ 47 12.500% * 0.0863% (0.90 1.0 1.00 0.02 0.02) = 0.086% Peak 2046 (2.99, 1.64, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.908, support = 5.17, residual support = 163.2: O HD3 ARG+ 47 - HB2 ARG+ 47 16.667% * 96.8676% (0.92 10.0 5.33 168.43) = 96.868% kept HE3 LYS+ 32 - HB2 ARG+ 47 16.667% * 1.7781% (0.71 1.0 0.48 0.02) = 1.778% kept HE2 LYS+ 58 - HB2 ARG+ 47 16.667% * 0.8893% (0.18 1.0 0.92 1.84) = 0.889% HB2 TYR 100 - HB2 ARG+ 47 16.667% * 0.3290% (0.71 1.0 0.09 0.02) = 0.329% HB2 ASP- 52 - HB2 ARG+ 47 16.667% * 0.0958% (0.91 1.0 0.02 0.11) = 0.096% HB3 PHE 91 - HB2 ARG+ 47 16.667% * 0.0402% (0.38 1.0 0.02 0.02) = 0.040% Peak 2047 (3.03, 1.64, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.624, support = 0.831, residual support = 1.51: HE2 LYS+ 58 - HB2 ARG+ 47 33.333% * 79.5679% (0.71 0.92 1.84) = 79.568% kept HB2 TYR 107 - HB2 ARG+ 47 33.333% * 18.4581% (0.29 0.53 0.25) = 18.458% kept HB2 TYR 100 - HB2 ARG+ 47 33.333% * 1.9740% (0.18 0.09 0.02) = 1.974% kept Peak 2048 (2.99, 1.50, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.807, support = 6.28, residual support = 166.0: O HD3 ARG+ 47 - HB3 ARG+ 47 20.000% * 98.5811% (0.81 10.0 6.37 168.43) = 98.581% kept HE3 LYS+ 32 - HB3 ARG+ 47 20.000% * 1.1742% (0.88 1.0 0.22 0.02) = 1.174% kept HB2 ASP- 52 - HB3 ARG+ 47 20.000% * 0.1114% (0.91 1.0 0.02 0.11) = 0.111% HB3 PHE 91 - HB3 ARG+ 47 20.000% * 0.0735% (0.60 1.0 0.02 0.02) = 0.074% HB2 TYR 100 - HB3 ARG+ 47 20.000% * 0.0598% (0.49 1.0 0.02 0.02) = 0.060% Peak 2049 (3.07, 1.50, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.918, support = 5.55, residual support = 163.7: O HD2 ARG+ 47 - HB3 ARG+ 47 20.000% * 97.1924% (0.93 10.0 5.68 168.43) = 97.192% kept HB2 TYR 107 - HB3 ARG+ 47 20.000% * 2.5363% (0.57 1.0 0.86 0.25) = 2.536% kept HB2 PHE 91 - HB3 ARG+ 47 20.000% * 0.0965% (0.92 1.0 0.02 0.02) = 0.097% HE2 LYS+ 34 - HB3 ARG+ 47 20.000% * 0.0874% (0.84 1.0 0.02 0.02) = 0.087% HB2 ASN 12 - HB3 ARG+ 47 20.000% * 0.0874% (0.84 1.0 0.02 0.02) = 0.087% Peak 2050 (2.98, 1.58, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.407, support = 5.15, residual support = 139.1: O T HD3 ARG+ 47 - HG2 ARG+ 47 16.667% * 82.5734% (0.39 10.0 10.00 6.18 168.43) = 82.573% kept T HB2 ASP- 52 - HG2 ARG+ 47 16.667% * 15.8602% (0.50 1.0 10.00 0.30 0.11) = 15.860% kept HE3 LYS+ 32 - HG2 ARG+ 47 16.667% * 1.3910% (0.60 1.0 1.00 0.22 0.02) = 1.391% kept HB3 PHE 91 - HG2 ARG+ 47 16.667% * 0.1107% (0.52 1.0 1.00 0.02 0.02) = 0.111% HB2 TYR 100 - HG2 ARG+ 47 16.667% * 0.0394% (0.18 1.0 1.00 0.02 0.02) = 0.039% HB2 ASP- 55 - HG2 ARG+ 47 16.667% * 0.0253% (0.12 1.0 1.00 0.02 0.02) = 0.025% Peak 2051 (3.06, 1.58, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.396, support = 4.38, residual support = 158.9: O T HD2 ARG+ 47 - HG2 ARG+ 47 20.000% * 94.3576% (0.39 10.0 10.00 4.60 168.43) = 94.358% kept HB2 TYR 107 - HG2 ARG+ 47 20.000% * 5.3593% (0.59 1.0 1.00 0.74 0.25) = 5.359% kept HE2 LYS+ 34 - HG2 ARG+ 47 20.000% * 0.1346% (0.55 1.0 1.00 0.02 0.02) = 0.135% HB2 PHE 91 - HG2 ARG+ 47 20.000% * 0.0885% (0.36 1.0 1.00 0.02 0.02) = 0.088% HB2 ASN 12 - HG2 ARG+ 47 20.000% * 0.0600% (0.25 1.0 1.00 0.02 0.02) = 0.060% Peak 2052 (4.63, 1.58, 27.31 ppm): 7 chemical-shift based assignments, quality = 0.456, support = 4.03, residual support = 98.0: O T HA ARG+ 47 - HG2 ARG+ 47 14.286% * 58.1722% (0.36 10.0 10.00 6.32 168.43) = 58.172% kept T HA ASP- 15 - HG2 ARG+ 47 14.286% * 41.2028% (0.60 1.0 10.00 0.86 0.10) = 41.203% kept HA PRO 17 - HG2 ARG+ 47 14.286% * 0.4696% (0.57 1.0 1.00 0.10 0.02) = 0.470% HA THR 42 - HG2 ARG+ 47 14.286% * 0.0620% (0.39 1.0 1.00 0.02 0.02) = 0.062% HA SER 67 - HG2 ARG+ 47 14.286% * 0.0360% (0.22 1.0 1.00 0.02 0.02) = 0.036% HA LEU 61 - HG2 ARG+ 47 14.286% * 0.0360% (0.22 1.0 1.00 0.02 0.28) = 0.036% HA TRP 117 - HG2 ARG+ 47 14.286% * 0.0214% (0.13 1.0 1.00 0.02 0.02) = 0.021% Peak 2053 (4.64, 1.50, 33.13 ppm): 6 chemical-shift based assignments, quality = 0.802, support = 4.97, residual support = 122.0: O T HA ARG+ 47 - HB3 ARG+ 47 16.667% * 72.4380% (0.78 10.0 10.00 6.61 168.43) = 72.438% kept T HA ASP- 15 - HB3 ARG+ 47 16.667% * 26.9733% (0.88 1.0 10.00 0.66 0.10) = 26.973% kept HA PRO 17 - HB3 ARG+ 47 16.667% * 0.4479% (0.93 1.0 1.00 0.10 0.02) = 0.448% HA LEU 61 - HB3 ARG+ 47 16.667% * 0.0526% (0.57 1.0 1.00 0.02 0.28) = 0.053% HA SER 67 - HB3 ARG+ 47 16.667% * 0.0526% (0.57 1.0 1.00 0.02 0.02) = 0.053% HA THR 42 - HB3 ARG+ 47 16.667% * 0.0357% (0.38 1.0 1.00 0.02 0.02) = 0.036% Peak 2054 (9.07, 1.64, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.677, support = 6.47, residual support = 168.4: O HN ARG+ 47 - HB2 ARG+ 47 100.000% *100.0000% (0.68 10.0 6.47 168.43) = 100.000% kept Peak 2055 (9.06, 1.50, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.932, support = 6.84, residual support = 168.4: O HN ARG+ 47 - HB3 ARG+ 47 100.000% *100.0000% (0.93 10.0 6.84 168.43) = 100.000% kept Peak 2056 (9.07, 1.58, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.434, support = 7.12, residual support = 168.4: HN ARG+ 47 - HG2 ARG+ 47 100.000% *100.0000% (0.43 7.12 168.43) = 100.000% kept Peak 2057 (9.09, 1.35, 27.31 ppm): 1 chemical-shift based assignment, quality = 0.386, support = 5.81, residual support = 25.9: HN ILE 48 - HG3 ARG+ 47 100.000% *100.0000% (0.39 5.81 25.92) = 100.000% kept Peak 2058 (9.48, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.478, support = 1.42, residual support = 2.78: HN THR 10 - HG2 ARG+ 47 50.000% * 98.6868% (0.48 1.43 2.79) = 98.687% kept HN LYS+ 58 - HG2 ARG+ 47 50.000% * 1.3132% (0.46 0.02 1.84) = 1.313% kept Peak 2059 (8.38, 1.58, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.237, support = 0.844, residual support = 0.486: HN THR 11 - HG2 ARG+ 47 16.667% * 82.6687% (0.18 1.02 0.57) = 82.669% kept HN VAL 4 - HG2 ARG+ 47 16.667% * 5.2684% (0.60 0.02 0.02) = 5.268% kept HN LEU 50 - HG2 ARG+ 47 16.667% * 4.8634% (0.55 0.02 0.33) = 4.863% kept HN ASP- 104 - HG2 ARG+ 47 16.667% * 4.4005% (0.50 0.02 0.02) = 4.401% kept HN GLU- 98 - HG2 ARG+ 47 16.667% * 1.6261% (0.18 0.02 0.02) = 1.626% kept HN ARG+ 110 - HG2 ARG+ 47 16.667% * 1.1729% (0.13 0.02 0.02) = 1.173% kept Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 2060 (8.25, 1.58, 27.31 ppm): 4 chemical-shift based assignments, quality = 0.548, support = 1.62, residual support = 1.48: HN ASP- 70 - HG2 ARG+ 47 25.000% * 97.0749% (0.55 1.67 1.52) = 97.075% kept HN ASP- 90 - HG2 ARG+ 47 25.000% * 1.2571% (0.60 0.02 0.02) = 1.257% kept HN ASP- 52 - HG2 ARG+ 47 25.000% * 1.0066% (0.48 0.02 0.11) = 1.007% kept HN THR 111 - HG2 ARG+ 47 25.000% * 0.6614% (0.31 0.02 0.02) = 0.661% Peak 2061 (6.86, 1.58, 27.31 ppm): 2 chemical-shift based assignments, quality = 0.367, support = 0.578, residual support = 1.15: QE TYR 77 - HG2 ARG+ 47 50.000% * 95.8018% (0.36 0.60 1.20) = 95.802% kept HE22 GLN 56 - HG2 ARG+ 47 50.000% * 4.1982% (0.48 0.02 0.02) = 4.198% kept Peak 2062 (1.08, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2063 (1.82, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2064 (2.00, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2065 (2.63, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2066 (2.99, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2067 (3.61, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2068 (4.95, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2069 (1.30, 1.19, 26.66 ppm): 22 chemical-shift based assignments, quality = 0.722, support = 2.8, residual support = 98.9: O T HG12 ILE 48 - HG13 ILE 48 4.545% * 84.1155% (0.75 10.0 10.00 3.00 115.48) = 84.115% kept QG2 THR 10 - HG13 ILE 48 4.545% * 7.7252% (0.61 1.0 1.00 2.23 0.68) = 7.725% kept HB3 LYS+ 21 - HG13 ILE 48 4.545% * 5.9537% (0.65 1.0 1.00 1.62 22.74) = 5.954% kept QG LYS+ 21 - HG13 ILE 48 4.545% * 1.5848% (0.57 1.0 1.00 0.49 22.74) = 1.585% kept T HG12 ILE 48 - HG2 ARG+ 74 4.545% * 0.2417% (0.21 1.0 10.00 0.02 0.02) = 0.242% QG LYS+ 92 - HG13 ILE 48 4.545% * 0.0832% (0.74 1.0 1.00 0.02 0.02) = 0.083% HB3 LEU 31 - HG13 ILE 48 4.545% * 0.0515% (0.46 1.0 1.00 0.02 0.95) = 0.051% HG2 LYS+ 20 - HG13 ILE 48 4.545% * 0.0262% (0.23 1.0 1.00 0.02 0.28) = 0.026% QG LYS+ 92 - HG2 ARG+ 74 4.545% * 0.0239% (0.21 1.0 1.00 0.02 0.02) = 0.024% HG13 ILE 79 - HG13 ILE 48 4.545% * 0.0236% (0.21 1.0 1.00 0.02 0.02) = 0.024% QG LYS+ 99 - HG13 ILE 48 4.545% * 0.0236% (0.21 1.0 1.00 0.02 0.02) = 0.024% HG3 LYS+ 58 - HG13 ILE 48 4.545% * 0.0212% (0.19 1.0 1.00 0.02 1.57) = 0.021% HB3 LYS+ 21 - HG2 ARG+ 74 4.545% * 0.0211% (0.19 1.0 1.00 0.02 0.02) = 0.021% QG2 THR 10 - HG2 ARG+ 74 4.545% * 0.0199% (0.18 1.0 1.00 0.02 0.02) = 0.020% QB ALA 116 - HG13 ILE 48 4.545% * 0.0189% (0.17 1.0 1.00 0.02 0.02) = 0.019% QG LYS+ 21 - HG2 ARG+ 74 4.545% * 0.0186% (0.17 1.0 1.00 0.02 0.02) = 0.019% HB3 LEU 31 - HG2 ARG+ 74 4.545% * 0.0148% (0.13 1.0 1.00 0.02 0.02) = 0.015% HG2 LYS+ 20 - HG2 ARG+ 74 4.545% * 0.0075% (0.07 1.0 1.00 0.02 0.02) = 0.008% QG LYS+ 99 - HG2 ARG+ 74 4.545% * 0.0068% (0.06 1.0 1.00 0.02 0.02) = 0.007% HG13 ILE 79 - HG2 ARG+ 74 4.545% * 0.0068% (0.06 1.0 1.00 0.02 0.02) = 0.007% HG3 LYS+ 58 - HG2 ARG+ 74 4.545% * 0.0061% (0.05 1.0 1.00 0.02 1.86) = 0.006% QB ALA 116 - HG2 ARG+ 74 4.545% * 0.0054% (0.05 1.0 1.00 0.02 0.02) = 0.005% Peak 2070 (2.16, 1.19, 26.66 ppm): 18 chemical-shift based assignments, quality = 0.709, support = 4.88, residual support = 115.1: O T HB ILE 48 - HG13 ILE 48 5.556% * 99.6518% (0.71 10.0 10.00 4.90 115.48) = 99.652% kept HB2 GLU- 36 - HG13 ILE 48 5.556% * 0.0805% (0.57 1.0 1.00 0.02 0.02) = 0.081% QG GLU- 98 - HG13 ILE 48 5.556% * 0.0395% (0.28 1.0 1.00 0.02 0.02) = 0.040% QG GLU- 101 - HG13 ILE 48 5.556% * 0.0325% (0.23 1.0 1.00 0.02 0.02) = 0.033% HB ILE 48 - HG2 ARG+ 74 5.556% * 0.0286% (0.20 1.0 1.00 0.02 0.02) = 0.029% HB2 LEU 68 - HG13 ILE 48 5.556% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.023% HG3 GLU- 19 - HG13 ILE 48 5.556% * 0.0235% (0.17 1.0 1.00 0.02 0.38) = 0.023% HB2 GLU- 36 - HG2 ARG+ 74 5.556% * 0.0231% (0.17 1.0 1.00 0.02 0.02) = 0.023% HG LEU 68 - HG13 ILE 48 5.556% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.016% QG GLU- 89 - HG13 ILE 48 5.556% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.016% HB2 MET 26 - HG13 ILE 48 5.556% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.016% QG GLU- 98 - HG2 ARG+ 74 5.556% * 0.0114% (0.08 1.0 1.00 0.02 0.02) = 0.011% QG GLU- 101 - HG2 ARG+ 74 5.556% * 0.0093% (0.07 1.0 1.00 0.02 0.02) = 0.009% HG3 GLU- 19 - HG2 ARG+ 74 5.556% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.007% HB2 LEU 68 - HG2 ARG+ 74 5.556% * 0.0067% (0.05 1.0 1.00 0.02 0.02) = 0.007% HB2 MET 26 - HG2 ARG+ 74 5.556% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.005% HG LEU 68 - HG2 ARG+ 74 5.556% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.005% QG GLU- 89 - HG2 ARG+ 74 5.556% * 0.0047% (0.03 1.0 1.00 0.02 0.02) = 0.005% Peak 2071 (4.94, 1.19, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.514, support = 5.2, residual support = 114.9: O T HA ILE 48 - HG13 ILE 48 16.667% * 99.5008% (0.52 10.0 10.00 5.23 115.48) = 99.501% kept T HA ILE 48 - HG2 ARG+ 74 16.667% * 0.2859% (0.15 1.0 10.00 0.02 0.02) = 0.286% HA GLU- 19 - HG13 ILE 48 16.667% * 0.1210% (0.63 1.0 1.00 0.02 0.38) = 0.121% HA ASP- 6 - HG13 ILE 48 16.667% * 0.0447% (0.23 1.0 1.00 0.02 1.52) = 0.045% HA GLU- 19 - HG2 ARG+ 74 16.667% * 0.0348% (0.18 1.0 1.00 0.02 0.02) = 0.035% HA ASP- 6 - HG2 ARG+ 74 16.667% * 0.0128% (0.07 1.0 1.00 0.02 0.13) = 0.013% Peak 2072 (1.19, 1.30, 26.66 ppm): 7 chemical-shift based assignments, quality = 0.735, support = 2.93, residual support = 111.1: O T HG13 ILE 48 - HG12 ILE 48 14.286% * 96.2233% (0.75 10.0 10.00 3.00 115.48) = 96.223% kept QG2 THR 10 - HG12 ILE 48 14.286% * 3.3527% (0.38 1.0 1.00 1.39 0.68) = 3.353% kept T HG2 ARG+ 74 - HG12 ILE 48 14.286% * 0.1908% (0.15 1.0 10.00 0.02 0.02) = 0.191% QG2 THR 42 - HG12 ILE 48 14.286% * 0.0890% (0.69 1.0 1.00 0.02 0.02) = 0.089% QG LYS+ 118 - HG12 ILE 48 14.286% * 0.0865% (0.67 1.0 1.00 0.02 0.02) = 0.086% HB3 LEU 57 - HG12 ILE 48 14.286% * 0.0362% (0.28 1.0 1.00 0.02 1.02) = 0.036% QG2 THR 111 - HG12 ILE 48 14.286% * 0.0215% (0.17 1.0 1.00 0.02 0.02) = 0.021% Peak 2073 (2.16, 1.30, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.71, support = 4.88, residual support = 115.2: O T HB ILE 48 - HG12 ILE 48 11.111% * 99.7515% (0.71 10.0 10.00 4.90 115.48) = 99.752% kept HB2 GLU- 36 - HG12 ILE 48 11.111% * 0.0806% (0.57 1.0 1.00 0.02 0.02) = 0.081% QG GLU- 98 - HG12 ILE 48 11.111% * 0.0396% (0.28 1.0 1.00 0.02 0.02) = 0.040% QG GLU- 101 - HG12 ILE 48 11.111% * 0.0325% (0.23 1.0 1.00 0.02 0.02) = 0.033% HB2 LEU 68 - HG12 ILE 48 11.111% * 0.0235% (0.17 1.0 1.00 0.02 0.02) = 0.023% HG3 GLU- 19 - HG12 ILE 48 11.111% * 0.0235% (0.17 1.0 1.00 0.02 0.38) = 0.023% HB2 MET 26 - HG12 ILE 48 11.111% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.016% HG LEU 68 - HG12 ILE 48 11.111% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.016% QG GLU- 89 - HG12 ILE 48 11.111% * 0.0163% (0.12 1.0 1.00 0.02 0.02) = 0.016% Peak 2074 (4.94, 1.30, 26.66 ppm): 3 chemical-shift based assignments, quality = 0.648, support = 5.17, residual support = 114.0: O T HA ILE 48 - HG12 ILE 48 33.333% * 98.7200% (0.65 10.0 10.00 5.23 115.48) = 98.720% kept HA ASP- 6 - HG12 ILE 48 33.333% * 1.1702% (0.37 1.0 1.00 0.42 1.52) = 1.170% kept HA GLU- 19 - HG12 ILE 48 33.333% * 0.1098% (0.73 1.0 1.00 0.02 0.38) = 0.110% Peak 2075 (1.55, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2076 (1.78, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2077 (1.78, 2.16, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.528, support = 0.446, residual support = 2.33: T QB GLU- 3 - HB ILE 48 12.500% * 70.4498% (0.61 10.00 0.30 1.83) = 70.450% kept HB2 LEU 61 - HB ILE 48 12.500% * 11.5622% (0.52 1.00 0.57 7.16) = 11.562% kept HB3 LYS+ 58 - HB ILE 48 12.500% * 10.6148% (0.29 1.00 0.96 1.57) = 10.615% kept QG2 THR 10 - HB ILE 48 12.500% * 6.2712% (0.16 1.00 1.05 0.68) = 6.271% kept HB3 LYS+ 66 - HB ILE 48 12.500% * 0.4749% (0.62 1.00 0.02 0.02) = 0.475% HD2 LYS+ 20 - HB ILE 48 12.500% * 0.4676% (0.61 1.00 0.02 0.28) = 0.468% QD1 LEU 71 - HB ILE 48 12.500% * 0.0848% (0.11 1.00 0.02 0.73) = 0.085% QB LYS+ 109 - HB ILE 48 12.500% * 0.0748% (0.10 1.00 0.02 0.02) = 0.075% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 2078 (4.94, 2.16, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.545, support = 5.3, residual support = 114.1: O T HA ILE 48 - HB ILE 48 33.333% * 98.8448% (0.54 10.0 10.00 5.36 115.48) = 98.845% kept T HA GLU- 19 - HB ILE 48 33.333% * 1.0997% (0.61 1.0 10.00 0.02 0.38) = 1.100% kept HA ASP- 6 - HB ILE 48 33.333% * 0.0555% (0.31 1.0 1.00 0.02 1.52) = 0.055% Peak 2079 (5.23, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2080 (5.24, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2081 (8.62, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2082 (8.71, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2083 (9.10, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2084 (9.38, 0.64, 52.22 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2085 (9.10, 1.19, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.711, support = 6.52, residual support = 115.4: HN ILE 48 - HG13 ILE 48 50.000% * 99.9121% (0.71 6.53 115.48) = 99.912% kept HN ILE 48 - HG2 ARG+ 74 50.000% * 0.0879% (0.20 0.02 0.02) = 0.088% Peak 2086 (9.10, 1.30, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.575, support = 6.53, residual support = 115.5: HN ILE 48 - HG12 ILE 48 100.000% *100.0000% (0.57 6.53 115.48) = 100.000% kept Peak 2087 (8.61, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2088 (9.09, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2089 (9.23, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2090 (9.39, 0.74, 59.99 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2091 (8.61, 2.16, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.565, support = 1.94, residual support = 4.61: HN VAL 82 - HB ILE 48 20.000% * 44.4807% (0.56 2.51 4.22) = 44.481% kept HN LEU 61 - HB ILE 48 20.000% * 35.6159% (0.63 1.80 7.16) = 35.616% kept HN LEU 57 - HB ILE 48 20.000% * 16.3571% (0.52 0.99 1.02) = 16.357% kept HN GLU- 19 - HB ILE 48 20.000% * 3.1506% (0.17 0.57 0.38) = 3.151% kept HN MET 1 - HB ILE 48 20.000% * 0.3957% (0.63 0.02 0.02) = 0.396% Peak 2092 (9.11, 2.16, 38.31 ppm): 2 chemical-shift based assignments, quality = 0.626, support = 6.73, residual support = 115.5: O HN ILE 48 - HB ILE 48 50.000% * 99.9777% (0.63 10.0 6.73 115.48) = 99.978% kept HN ILE 9 - HB ILE 48 50.000% * 0.0223% (0.14 1.0 0.02 0.02) = 0.022% Peak 2093 (9.37, 4.95, 58.05 ppm): 2 chemical-shift based assignments, quality = 0.546, support = 4.96, residual support = 36.2: O HN GLN 49 - HA ILE 48 50.000% * 99.9274% (0.55 10.0 4.97 36.24) = 99.927% kept HN ASN 29 - HA ILE 48 50.000% * 0.0726% (0.40 1.0 0.02 0.02) = 0.073% Peak 2094 (1.60, 2.04, 34.75 ppm): 11 chemical-shift based assignments, quality = 0.958, support = 6.0, residual support = 128.7: O T HB3 GLN 49 - HG3 GLN 49 9.091% * 85.2274% (0.99 10.0 10.00 6.67 150.67) = 85.227% kept QG2 THR 10 - HG3 GLN 49 9.091% * 8.1870% (0.74 1.0 1.00 2.58 2.44) = 8.187% kept HB3 LYS+ 58 - HG3 GLN 49 9.091% * 6.1764% (0.86 1.0 1.00 1.67 2.00) = 6.176% kept QD LYS+ 66 - HG3 GLN 49 9.091% * 0.0858% (1.00 1.0 1.00 0.02 0.02) = 0.086% HB3 LEU 37 - HG3 GLN 49 9.091% * 0.0794% (0.92 1.0 1.00 0.02 0.02) = 0.079% HB2 LEU 57 - HG3 GLN 49 9.091% * 0.0591% (0.69 1.0 1.00 0.02 32.88) = 0.059% QB ARG+ 115 - HG3 GLN 49 9.091% * 0.0522% (0.61 1.0 1.00 0.02 0.02) = 0.052% HG2 ARG+ 47 - HG3 GLN 49 9.091% * 0.0452% (0.53 1.0 1.00 0.02 2.98) = 0.045% QD LYS+ 58 - HG3 GLN 49 9.091% * 0.0419% (0.49 1.0 1.00 0.02 2.00) = 0.042% HG3 LYS+ 34 - HG3 GLN 49 9.091% * 0.0265% (0.31 1.0 1.00 0.02 0.02) = 0.027% HB VAL 73 - HG3 GLN 49 9.091% * 0.0191% (0.22 1.0 1.00 0.02 0.02) = 0.019% Peak 2095 (1.60, 2.22, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.847, support = 5.65, residual support = 126.2: O HB3 GLN 49 - HG2 GLN 49 7.692% * 83.5351% (0.87 10.0 6.40 150.67) = 83.535% kept QG2 THR 10 - HG2 GLN 49 7.692% * 7.8161% (0.72 1.0 2.25 2.44) = 7.816% kept HB3 LYS+ 58 - HG2 GLN 49 7.692% * 7.4328% (0.89 1.0 1.74 2.00) = 7.433% kept HG2 ARG+ 47 - HG2 GLN 49 7.692% * 0.8297% (0.31 1.0 0.56 2.98) = 0.830% HB3 LEU 37 - HG2 GLN 49 7.692% * 0.0963% (1.00 1.0 0.02 0.02) = 0.096% QD LYS+ 66 - HG2 GLN 49 7.692% * 0.0864% (0.90 1.0 0.02 0.02) = 0.086% HB2 LEU 57 - HG2 GLN 49 7.692% * 0.0432% (0.45 1.0 0.02 32.88) = 0.043% HB VAL 73 - HG2 GLN 49 7.692% * 0.0396% (0.41 1.0 0.02 0.02) = 0.040% QB ARG+ 115 - HG2 GLN 49 7.692% * 0.0361% (0.38 1.0 0.02 0.02) = 0.036% QD LYS+ 58 - HG2 GLN 49 7.692% * 0.0268% (0.28 1.0 0.02 2.00) = 0.027% HD3 LYS+ 34 - HG2 GLN 49 7.692% * 0.0240% (0.25 1.0 0.02 0.02) = 0.024% HG2 LYS+ 34 - HG2 GLN 49 7.692% * 0.0191% (0.20 1.0 0.02 0.02) = 0.019% HG3 LYS+ 34 - HG2 GLN 49 7.692% * 0.0149% (0.15 1.0 0.02 0.02) = 0.015% Peak 2096 (2.04, 2.22, 34.75 ppm): 13 chemical-shift based assignments, quality = 0.979, support = 7.05, residual support = 148.8: O HG3 GLN 49 - HG2 GLN 49 7.692% * 98.7305% (0.99 10.0 7.14 150.67) = 98.731% kept QB MET 18 - HG2 GLN 49 7.692% * 0.7182% (0.84 1.0 0.17 0.14) = 0.718% QG MET 96 - HG2 GLN 49 7.692% * 0.0976% (0.98 1.0 0.02 0.02) = 0.098% HB VAL 97 - HG2 GLN 49 7.692% * 0.0942% (0.95 1.0 0.02 0.02) = 0.094% HB VAL 114 - HG2 GLN 49 7.692% * 0.0761% (0.76 1.0 0.02 0.02) = 0.076% HB ILE 79 - HG2 GLN 49 7.692% * 0.0684% (0.69 1.0 0.02 1.56) = 0.068% QB LYS+ 99 - HG2 GLN 49 7.692% * 0.0684% (0.69 1.0 0.02 0.02) = 0.068% HG3 GLU- 60 - HG2 GLN 49 7.692% * 0.0340% (0.34 1.0 0.02 0.98) = 0.034% HB2 GLN 56 - HG2 GLN 49 7.692% * 0.0277% (0.28 1.0 0.02 0.24) = 0.028% HB2 LEU 31 - HG2 GLN 49 7.692% * 0.0248% (0.25 1.0 0.02 0.26) = 0.025% HB VAL 38 - HG2 GLN 49 7.692% * 0.0248% (0.25 1.0 0.02 0.02) = 0.025% HG3 MET 46 - HG2 GLN 49 7.692% * 0.0197% (0.20 1.0 0.02 0.93) = 0.020% HB3 LYS+ 34 - HG2 GLN 49 7.692% * 0.0154% (0.15 1.0 0.02 0.02) = 0.015% Peak 2097 (4.80, 1.61, 33.45 ppm): 4 chemical-shift based assignments, quality = 0.256, support = 6.22, residual support = 148.1: O T HA GLN 49 - HB3 GLN 49 25.000% * 98.2472% (0.26 10.0 10.00 6.32 150.67) = 98.247% kept HA GLN 49 - HB2 ARG+ 47 25.000% * 1.5932% (0.11 1.0 1.00 0.74 2.98) = 1.593% kept T HA ASN 12 - HB3 GLN 49 25.000% * 0.1529% (0.04 1.0 10.00 0.02 2.52) = 0.153% HA ASN 12 - HB2 ARG+ 47 25.000% * 0.0067% (0.02 1.0 1.00 0.02 0.02) = 0.007% Peak 2098 (4.81, 2.04, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.893, support = 6.17, residual support = 134.5: O T HA GLN 49 - HG3 GLN 49 50.000% * 89.0960% (0.97 10.0 10.00 6.83 150.67) = 89.096% kept T HA ASN 12 - HG3 GLN 49 50.000% * 10.9040% (0.31 1.0 10.00 0.77 2.52) = 10.904% kept Peak 2099 (4.80, 2.22, 34.75 ppm): 2 chemical-shift based assignments, quality = 0.99, support = 6.59, residual support = 150.4: O T HA GLN 49 - HG2 GLN 49 50.000% * 99.8446% (0.99 10.0 10.00 6.60 150.67) = 99.845% kept T HA ASN 12 - HG2 GLN 49 50.000% * 0.1554% (0.15 1.0 10.00 0.02 2.52) = 0.155% Peak 2100 (3.30, 2.26, 33.45 ppm): 3 chemical-shift based assignments, quality = 0.413, support = 5.08, residual support = 61.6: T HB2 HIS 80 - HB2 GLN 49 33.333% * 99.6148% (0.41 10.00 5.10 61.80) = 99.615% kept QB TYR 77 - HB2 GLN 49 33.333% * 0.3309% (0.19 1.00 0.14 0.02) = 0.331% HD2 ARG+ 74 - HB2 GLN 49 33.333% * 0.0543% (0.23 1.00 0.02 0.02) = 0.054% Peak 2101 (4.80, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.426, support = 5.19, residual support = 150.6: O HA GLN 49 - HB2 GLN 49 50.000% * 99.9844% (0.43 10.0 5.19 150.67) = 99.984% kept HA ASN 12 - HB2 GLN 49 50.000% * 0.0156% (0.07 1.0 0.02 2.52) = 0.016% Peak 2102 (3.30, 1.61, 33.45 ppm): 6 chemical-shift based assignments, quality = 0.25, support = 3.44, residual support = 61.4: T HB2 HIS 80 - HB3 GLN 49 16.667% * 99.3491% (0.25 10.00 3.46 61.80) = 99.349% kept QB TYR 77 - HB3 GLN 49 16.667% * 0.3300% (0.12 1.00 0.14 0.02) = 0.330% HB2 HIS 80 - HB2 ARG+ 47 16.667% * 0.2225% (0.11 1.00 0.10 0.02) = 0.222% HD2 ARG+ 74 - HB3 GLN 49 16.667% * 0.0542% (0.14 1.00 0.02 0.02) = 0.054% HD2 ARG+ 74 - HB2 ARG+ 47 16.667% * 0.0239% (0.06 1.00 0.02 0.02) = 0.024% QB TYR 77 - HB2 ARG+ 47 16.667% * 0.0203% (0.05 1.00 0.02 1.20) = 0.020% Peak 2103 (6.99, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.365, support = 3.88, residual support = 51.1: T HD2 HIS 80 - HB2 GLN 49 50.000% * 81.6578% (0.43 10.00 4.22 61.80) = 81.658% kept T QE PHE 51 - HB2 GLN 49 50.000% * 18.3422% (0.10 10.00 2.34 3.46) = 18.342% kept Peak 2104 (8.35, 2.26, 33.45 ppm): 10 chemical-shift based assignments, quality = 0.352, support = 1.28, residual support = 4.15: HN THR 11 - HB2 GLN 49 10.000% * 35.5952% (0.43 1.53 2.58) = 35.595% kept HN ASN 88 - HB2 GLN 49 10.000% * 30.3041% (0.40 1.40 10.09) = 30.304% kept HN ASP- 104 - HB2 GLN 49 10.000% * 17.7959% (0.24 1.34 0.80) = 17.796% kept HN ASP- 112 - HB2 GLN 49 10.000% * 4.3872% (0.26 0.31 0.02) = 4.387% kept HN GLN 56 - HB2 GLN 49 10.000% * 4.2187% (0.08 1.03 0.24) = 4.219% kept HN GLU- 3 - HB2 GLN 49 10.000% * 3.4854% (0.36 0.18 0.18) = 3.485% kept HN ASP- 105 - HB2 GLN 49 10.000% * 1.9424% (0.40 0.09 0.02) = 1.942% kept HN VAL 4 - HB2 GLN 49 10.000% * 1.7014% (0.11 0.29 0.78) = 1.701% kept HN ASP- 83 - HB2 GLN 49 10.000% * 0.2848% (0.26 0.02 0.02) = 0.285% HN GLU- 101 - HB2 GLN 49 10.000% * 0.2848% (0.26 0.02 0.02) = 0.285% Peak 2105 (9.38, 2.26, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.344, support = 6.02, residual support = 150.6: O HN GLN 49 - HB2 GLN 49 50.000% * 99.9722% (0.34 10.0 6.02 150.67) = 99.972% kept HN ASN 29 - HB2 GLN 49 50.000% * 0.0278% (0.10 1.0 0.02 0.02) = 0.028% Peak 2106 (6.99, 1.61, 33.45 ppm): 4 chemical-shift based assignments, quality = 0.159, support = 2.54, residual support = 24.1: T QE PHE 51 - HB3 GLN 49 25.000% * 60.5628% (0.11 10.00 1.69 3.46) = 60.563% kept HD2 HIS 80 - HB3 GLN 49 25.000% * 35.6468% (0.25 1.00 4.25 61.80) = 35.647% kept T HD2 HIS 80 - HB2 ARG+ 47 25.000% * 3.7589% (0.11 10.00 0.10 0.02) = 3.759% kept QE PHE 51 - HB2 ARG+ 47 25.000% * 0.0315% (0.05 1.00 0.02 0.02) = 0.032% Peak 2107 (9.38, 1.61, 33.45 ppm): 2 chemical-shift based assignments, quality = 0.246, support = 6.96, residual support = 144.9: O HN GLN 49 - HB3 GLN 49 50.000% * 96.0761% (0.25 10.0 7.16 150.67) = 96.076% kept HN GLN 49 - HB2 ARG+ 47 50.000% * 3.9239% (0.11 1.0 1.85 2.98) = 3.924% kept Peak 2108 (8.38, 1.61, 33.45 ppm): 12 chemical-shift based assignments, quality = 0.23, support = 4.59, residual support = 39.0: HN LEU 50 - HB3 GLN 49 8.333% * 75.2176% (0.26 5.75 51.48) = 75.218% kept HN ASP- 104 - HB3 GLN 49 8.333% * 11.3690% (0.17 1.34 0.80) = 11.369% kept HN THR 11 - HB3 GLN 49 8.333% * 4.3179% (0.05 1.88 2.58) = 4.318% kept HN VAL 4 - HB3 GLN 49 8.333% * 3.6049% (0.25 0.29 0.78) = 3.605% kept HN VAL 4 - HB2 ARG+ 47 8.333% * 2.6386% (0.11 0.48 0.02) = 2.639% kept HN LEU 50 - HB2 ARG+ 47 8.333% * 1.5516% (0.11 0.27 0.33) = 1.552% kept HN ASP- 104 - HB2 ARG+ 47 8.333% * 0.9544% (0.07 0.26 0.02) = 0.954% HN GLU- 98 - HB3 GLN 49 8.333% * 0.1277% (0.13 0.02 0.02) = 0.128% HN ARG+ 110 - HB3 GLN 49 8.333% * 0.0984% (0.10 0.02 0.02) = 0.098% HN GLU- 98 - HB2 ARG+ 47 8.333% * 0.0563% (0.06 0.02 0.02) = 0.056% HN ARG+ 110 - HB2 ARG+ 47 8.333% * 0.0434% (0.04 0.02 0.02) = 0.043% HN THR 11 - HB2 ARG+ 47 8.333% * 0.0203% (0.02 0.02 0.57) = 0.020% Peak 2109 (6.63, 2.22, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.68, residual support = 150.7: O HE22 GLN 49 - HG2 GLN 49 100.000% *100.0000% (0.95 10.0 3.68 150.67) = 100.000% kept Peak 2110 (8.36, 2.22, 34.75 ppm): 10 chemical-shift based assignments, quality = 0.604, support = 2.73, residual support = 22.5: HN LEU 50 - HG2 GLN 49 10.000% * 40.1397% (0.45 5.20 51.48) = 40.140% kept HN THR 11 - HG2 GLN 49 10.000% * 19.9175% (0.80 1.45 2.58) = 19.918% kept HN ASP- 104 - HG2 GLN 49 10.000% * 14.2905% (0.97 0.86 0.80) = 14.291% kept HN ASN 88 - HG2 GLN 49 10.000% * 11.9658% (0.49 1.43 10.09) = 11.966% kept HN VAL 4 - HG2 GLN 49 10.000% * 4.9360% (0.69 0.42 0.78) = 4.936% kept HN ASP- 105 - HG2 GLN 49 10.000% * 4.4728% (0.49 0.53 0.02) = 4.473% kept HN GLU- 3 - HG2 GLN 49 10.000% * 2.7209% (0.38 0.42 0.18) = 2.721% kept HN ASP- 112 - HG2 GLN 49 10.000% * 1.4205% (0.20 0.42 0.02) = 1.420% kept HN ASP- 83 - HG2 GLN 49 10.000% * 0.0681% (0.20 0.02 0.02) = 0.068% HN GLU- 101 - HG2 GLN 49 10.000% * 0.0681% (0.20 0.02 0.02) = 0.068% Peak 2111 (9.38, 2.22, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 7.04, residual support = 150.7: HN GLN 49 - HG2 GLN 49 100.000% *100.0000% (0.97 7.04 150.67) = 100.000% kept Peak 2112 (6.64, 2.04, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 4.26, residual support = 150.7: O HE22 GLN 49 - HG3 GLN 49 100.000% *100.0000% (1.00 10.0 4.26 150.67) = 100.000% kept Peak 2113 (9.39, 2.04, 34.75 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 7.29, residual support = 150.7: HN GLN 49 - HG3 GLN 49 100.000% *100.0000% (0.99 7.29 150.67) = 100.000% kept Peak 2114 (8.37, 2.04, 34.75 ppm): 8 chemical-shift based assignments, quality = 0.682, support = 3.91, residual support = 31.5: HN LEU 50 - HG3 GLN 49 12.500% * 58.8940% (0.69 5.80 51.48) = 58.894% kept HN ASP- 104 - HG3 GLN 49 12.500% * 14.6983% (0.99 1.00 0.80) = 14.698% kept HN THR 11 - HG3 GLN 49 12.500% * 12.6462% (0.57 1.51 2.58) = 12.646% kept HN ASN 88 - HG3 GLN 49 12.500% * 7.2874% (0.28 1.77 10.09) = 7.287% kept HN VAL 4 - HG3 GLN 49 12.500% * 3.8502% (0.90 0.29 0.78) = 3.850% kept HN ASP- 105 - HG3 GLN 49 12.500% * 2.0643% (0.28 0.50 0.02) = 2.064% kept HN GLU- 3 - HG3 GLN 49 12.500% * 0.5196% (0.20 0.18 0.18) = 0.520% HN GLU- 98 - HG3 GLN 49 12.500% * 0.0400% (0.14 0.02 0.02) = 0.040% Peak 2115 (8.39, 5.22, 53.19 ppm): 5 chemical-shift based assignments, quality = 0.95, support = 4.77, residual support = 70.1: O HN LEU 50 - HA LEU 50 20.000% * 99.1063% (0.96 10.0 4.81 70.75) = 99.106% kept HN VAL 4 - HA LEU 50 20.000% * 0.7190% (0.80 1.0 0.17 0.02) = 0.719% HN GLU- 98 - HA LEU 50 20.000% * 0.0705% (0.68 1.0 0.02 0.02) = 0.071% HN ARG+ 110 - HA LEU 50 20.000% * 0.0581% (0.56 1.0 0.02 0.02) = 0.058% HN ASP- 104 - HA LEU 50 20.000% * 0.0460% (0.45 1.0 0.02 0.02) = 0.046% Peak 2116 (9.78, 5.22, 53.19 ppm): 1 chemical-shift based assignment, quality = 0.959, support = 4.74, residual support = 32.9: O HN PHE 51 - HA LEU 50 100.000% *100.0000% (0.96 10.0 4.74 32.89) = 100.000% kept Peak 2117 (6.91, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.618, support = 2.02, residual support = 5.2: HD22 ASN 88 - HB2 LEU 50 25.000% * 55.0576% (0.76 2.35 4.81) = 55.058% kept HN GLY 59 - HB2 LEU 50 25.000% * 22.0063% (0.64 1.12 1.45) = 22.006% kept QD TYR 22 - HB2 LEU 50 25.000% * 19.5090% (0.27 2.34 11.33) = 19.509% kept QD TYR 77 - HB2 LEU 50 25.000% * 3.4270% (0.17 0.64 0.55) = 3.427% kept Peak 2118 (8.38, 1.84, 46.40 ppm): 6 chemical-shift based assignments, quality = 0.849, support = 5.07, residual support = 68.0: O HN LEU 50 - HB2 LEU 50 16.667% * 96.1187% (0.87 10.0 5.25 70.75) = 96.119% kept HN ASP- 104 - HB2 LEU 50 16.667% * 1.6467% (0.60 1.0 0.49 0.02) = 1.647% kept HN THR 11 - HB2 LEU 50 16.667% * 1.3398% (0.17 1.0 1.40 0.46) = 1.340% kept HN VAL 4 - HB2 LEU 50 16.667% * 0.8183% (0.85 1.0 0.17 0.02) = 0.818% HN GLU- 98 - HB2 LEU 50 16.667% * 0.0435% (0.39 1.0 0.02 0.02) = 0.043% HN ARG+ 110 - HB2 LEU 50 16.667% * 0.0331% (0.30 1.0 0.02 0.02) = 0.033% Peak 2119 (6.92, 1.06, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.684, support = 2.0, residual support = 4.91: HD22 ASN 88 - HB3 LEU 50 25.000% * 57.0869% (0.88 2.40 4.81) = 57.087% kept HN GLY 59 - HB3 LEU 50 25.000% * 20.4849% (0.39 1.92 1.45) = 20.485% kept QD TYR 22 - HB3 LEU 50 25.000% * 16.1461% (0.50 1.20 11.33) = 16.146% kept QD TYR 77 - HB3 LEU 50 25.000% * 6.2821% (0.36 0.64 0.55) = 6.282% kept Peak 2120 (8.37, 1.06, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 5.05, residual support = 64.4: O HN LEU 50 - HB3 LEU 50 12.500% * 90.8547% (0.76 10.0 5.41 70.75) = 90.855% kept HN THR 11 - HB3 LEU 50 12.500% * 3.7517% (0.33 1.0 1.91 0.46) = 3.752% kept HN ASP- 104 - HB3 LEU 50 12.500% * 2.4597% (0.79 1.0 0.52 0.02) = 2.460% kept HN ASN 88 - HB3 LEU 50 12.500% * 1.9655% (0.14 1.0 2.43 4.81) = 1.966% kept HN VAL 4 - HB3 LEU 50 12.500% * 0.9077% (0.87 1.0 0.17 0.02) = 0.908% HN GLU- 98 - HB3 LEU 50 12.500% * 0.0261% (0.22 1.0 0.02 0.02) = 0.026% HN ARG+ 110 - HB3 LEU 50 12.500% * 0.0183% (0.15 1.0 0.02 0.02) = 0.018% HN ASP- 105 - HB3 LEU 50 12.500% * 0.0162% (0.14 1.0 0.02 0.02) = 0.016% Peak 2121 (9.79, 1.06, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.533, support = 4.77, residual support = 32.9: HN PHE 51 - HB3 LEU 50 100.000% *100.0000% (0.53 4.77 32.89) = 100.000% kept Peak 2122 (6.92, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.424, support = 2.86, residual support = 7.1: QD TYR 77 - HG LEU 31 25.000% * 45.1296% (0.27 4.69 13.42) = 45.130% kept HD22 ASN 88 - HG LEU 31 25.000% * 38.1525% (0.65 1.63 1.24) = 38.153% kept QD TYR 22 - HG LEU 31 25.000% * 11.5115% (0.37 0.87 4.93) = 11.512% kept HN GLY 59 - HG LEU 31 25.000% * 5.2063% (0.29 0.50 0.02) = 5.206% kept Peak 2123 (7.61, 1.26, 26.34 ppm): 5 chemical-shift based assignments, quality = 0.535, support = 3.64, residual support = 10.1: HN TYR 77 - HG LEU 31 20.000% * 73.5133% (0.54 4.59 13.42) = 73.513% kept HD21 ASN 88 - HG LEU 31 20.000% * 19.2358% (0.56 1.16 1.24) = 19.236% kept HN ASP- 75 - HG LEU 31 20.000% * 6.8627% (0.42 0.55 0.02) = 6.863% kept HN PHE 16 - HG LEU 31 20.000% * 0.2016% (0.34 0.02 0.02) = 0.202% HE21 GLN 56 - HG LEU 31 20.000% * 0.1865% (0.32 0.02 0.02) = 0.187% Peak 2124 (8.37, 1.26, 26.34 ppm): 8 chemical-shift based assignments, quality = 0.541, support = 3.05, residual support = 28.5: HN LEU 50 - HG LEU 31 12.500% * 78.4194% (0.56 3.68 36.31) = 78.419% kept HN ASP- 104 - HG LEU 31 12.500% * 16.5909% (0.58 0.75 0.02) = 16.591% kept HN ASN 88 - HG LEU 31 12.500% * 4.0330% (0.10 1.06 1.24) = 4.033% kept HN VAL 4 - HG LEU 31 12.500% * 0.4875% (0.64 0.02 0.80) = 0.487% HN THR 11 - HG LEU 31 12.500% * 0.1846% (0.24 0.02 0.02) = 0.185% HN GLU- 98 - HG LEU 31 12.500% * 0.1226% (0.16 0.02 0.02) = 0.123% HN ARG+ 110 - HG LEU 31 12.500% * 0.0861% (0.11 0.02 0.02) = 0.086% HN ASP- 105 - HG LEU 31 12.500% * 0.0759% (0.10 0.02 0.02) = 0.076% Peak 2125 (8.80, 1.26, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.642, support = 4.51, residual support = 5.22: HN ARG+ 78 - HG LEU 31 50.000% * 98.9363% (0.65 4.55 5.27) = 98.936% kept HN THR 62 - HG LEU 31 50.000% * 1.0637% (0.18 0.18 0.02) = 1.064% kept Peak 2126 (9.24, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.545, support = 1.57, residual support = 1.1: HN GLY 76 - HG LEU 31 33.333% * 45.6740% (0.50 2.15 0.97) = 45.674% kept HN ASP- 6 - HG LEU 31 33.333% * 27.9326% (0.54 1.20 2.15) = 27.933% kept HN HIS 80 - HG LEU 31 33.333% * 26.3934% (0.64 0.97 0.21) = 26.393% kept Peak 2127 (9.78, 1.26, 26.34 ppm): 1 chemical-shift based assignment, quality = 0.642, support = 3.04, residual support = 3.74: HN PHE 51 - HG LEU 31 100.000% *100.0000% (0.64 3.04 3.74) = 100.000% kept Peak 2128 (9.78, 1.84, 46.40 ppm): 1 chemical-shift based assignment, quality = 0.87, support = 4.76, residual support = 32.9: HN PHE 51 - HB2 LEU 50 100.000% *100.0000% (0.87 4.76 32.89) = 100.000% kept Peak 2129 (9.24, 5.22, 53.19 ppm): 3 chemical-shift based assignments, quality = 0.921, support = 1.01, residual support = 1.77: HN HIS 80 - HA LEU 50 33.333% * 68.2129% (0.97 1.30 2.24) = 68.213% kept HN ASP- 6 - HA LEU 50 33.333% * 21.6406% (0.83 0.48 1.09) = 21.641% kept HN GLY 76 - HA LEU 50 33.333% * 10.1464% (0.76 0.25 0.02) = 10.146% kept Peak 2130 (8.37, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2131 (4.82, 1.84, 46.40 ppm): 4 chemical-shift based assignments, quality = 0.446, support = 4.48, residual support = 38.1: HA GLN 49 - HB2 LEU 50 25.000% * 73.5183% (0.43 5.79 51.48) = 73.518% kept HA ASN 12 - HB2 LEU 50 25.000% * 12.3375% (0.73 0.57 0.11) = 12.337% kept HA THR 10 - HB2 LEU 50 25.000% * 11.5794% (0.33 1.18 1.85) = 11.579% kept HA ILE 79 - HB2 LEU 50 25.000% * 2.5649% (0.12 0.73 0.24) = 2.565% kept Peak 2132 (4.81, 1.06, 46.40 ppm): 2 chemical-shift based assignments, quality = 0.783, support = 5.95, residual support = 48.6: HA GLN 49 - HB3 LEU 50 50.000% * 94.3419% (0.81 6.25 51.48) = 94.342% kept HA ASN 12 - HB3 LEU 50 50.000% * 5.6581% (0.33 0.92 0.11) = 5.658% kept Peak 2133 (4.89, 1.26, 26.34 ppm): 3 chemical-shift based assignments, quality = 0.517, support = 0.0775, residual support = 0.02: HA GLU- 60 - HG LEU 31 33.333% * 86.8591% (0.56 0.09 0.02) = 86.859% kept HA ASP- 83 - HG LEU 31 33.333% * 9.5549% (0.27 0.02 0.02) = 9.555% kept HA ASP- 54 - HG LEU 31 33.333% * 3.5861% (0.10 0.02 0.02) = 3.586% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 2134 (4.42, 1.26, 26.34 ppm): 9 chemical-shift based assignments, quality = 0.388, support = 2.03, residual support = 10.6: HA TYR 77 - HG LEU 31 11.111% * 68.8274% (0.37 2.81 13.42) = 68.827% kept HA ASP- 30 - HG LEU 31 11.111% * 13.2875% (0.42 0.47 9.97) = 13.287% kept HA SER 103 - HG LEU 31 11.111% * 10.7887% (0.63 0.26 0.02) = 10.789% kept HA1 GLY 59 - HG LEU 31 11.111% * 4.3357% (0.29 0.22 0.02) = 4.336% kept HA TYR 107 - HG LEU 31 11.111% * 0.8489% (0.64 0.02 0.02) = 0.849% HA SER 113 - HG LEU 31 11.111% * 0.7767% (0.58 0.02 0.02) = 0.777% HB THR 42 - HG LEU 31 11.111% * 0.6619% (0.50 0.02 0.02) = 0.662% HA GLN 56 - HG LEU 31 11.111% * 0.3560% (0.27 0.02 0.02) = 0.356% HA MET 102 - HG LEU 31 11.111% * 0.1172% (0.09 0.02 0.02) = 0.117% Peak 2135 (3.32, 1.26, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.631, support = 3.75, residual support = 12.2: T QB TYR 77 - HG LEU 31 25.000% * 90.8655% (0.65 10.00 4.03 13.42) = 90.865% kept HD2 ARG+ 74 - HG LEU 31 25.000% * 3.5449% (0.64 1.00 0.79 0.02) = 3.545% kept HA ARG+ 74 - HG LEU 31 25.000% * 3.1317% (0.39 1.00 1.13 0.02) = 3.132% kept HB2 HIS 80 - HG LEU 31 25.000% * 2.4579% (0.37 1.00 0.95 0.21) = 2.458% kept Peak 2136 (3.10, 1.26, 26.34 ppm): 2 chemical-shift based assignments, quality = 0.494, support = 1.54, residual support = 4.07: HA VAL 73 - HG LEU 31 50.000% * 99.7045% (0.50 1.55 4.08) = 99.705% kept HB2 ASN 12 - HG LEU 31 50.000% * 0.2955% (0.11 0.02 4.23) = 0.295% Peak 2137 (2.98, 1.26, 26.34 ppm): 7 chemical-shift based assignments, quality = 0.427, support = 1.59, residual support = 42.3: HE3 LYS+ 32 - HG LEU 31 14.286% * 48.9479% (0.61 1.00 2.56 85.36) = 48.948% kept T HG2 MET 26 - HG LEU 31 14.286% * 33.6773% (0.14 10.00 0.75 1.14) = 33.677% kept HB2 ASP- 52 - HG LEU 31 14.286% * 9.2042% (0.45 1.00 0.66 0.47) = 9.204% kept HB3 PHE 91 - HG LEU 31 14.286% * 4.0618% (0.63 1.00 0.21 0.02) = 4.062% kept HD3 ARG+ 47 - HG LEU 31 14.286% * 3.9040% (0.32 1.00 0.40 2.08) = 3.904% kept HB2 ASP- 55 - HG LEU 31 14.286% * 0.1248% (0.20 1.00 0.02 0.02) = 0.125% HB2 TYR 100 - HG LEU 31 14.286% * 0.0800% (0.13 1.00 0.02 0.02) = 0.080% Peak 2138 (0.71, 1.26, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.637, support = 1.42, residual support = 3.9: T QG2 VAL 73 - HG LEU 31 16.667% * 95.4245% (0.64 10.00 1.47 4.08) = 95.424% kept QD1 ILE 79 - HG LEU 31 16.667% * 3.0208% (0.65 1.00 0.46 0.02) = 3.021% kept QG1 VAL 82 - HG LEU 31 16.667% * 1.1637% (0.45 1.00 0.26 0.13) = 1.164% kept QG1 VAL 4 - HG LEU 31 16.667% * 0.1303% (0.65 1.00 0.02 0.80) = 0.130% QG2 VAL 4 - HG LEU 31 16.667% * 0.1303% (0.65 1.00 0.02 0.80) = 0.130% QD1 LEU 57 - HG LEU 31 16.667% * 0.1303% (0.65 1.00 0.02 0.02) = 0.130% Peak 2139 (0.76, 1.06, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.639, support = 1.76, residual support = 2.54: QD1 LEU 61 - HB3 LEU 50 33.333% * 55.0316% (0.83 1.83 2.52) = 55.032% kept QG2 ILE 48 - HB3 LEU 50 33.333% * 30.1316% (0.43 1.94 3.60) = 30.132% kept QD2 LEU 35 - HB3 LEU 50 33.333% * 14.8368% (0.36 1.13 0.46) = 14.837% kept Peak 2140 (4.91, 0.86, 25.69 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2141 (1.75, 2.71, 43.16 ppm): 11 chemical-shift based assignments, quality = 0.698, support = 1.72, residual support = 14.0: QB ARG+ 78 - HB3 PHE 51 9.091% * 41.4537% (0.98 1.71 13.29) = 41.454% kept QG2 THR 10 - HB3 PHE 51 9.091% * 22.2339% (0.30 2.97 10.79) = 22.234% kept HB3 LYS+ 58 - HB3 PHE 51 9.091% * 20.9283% (0.61 1.38 28.88) = 20.928% kept HB3 LEU 71 - HB3 PHE 51 9.091% * 5.2258% (0.88 0.24 0.02) = 5.226% kept HB3 LYS+ 66 - HB3 PHE 51 9.091% * 4.6037% (0.22 0.85 0.62) = 4.604% kept QD1 LEU 71 - HB3 PHE 51 9.091% * 3.9963% (0.98 0.17 0.02) = 3.996% kept QB LYS+ 109 - HB3 PHE 51 9.091% * 0.4847% (0.98 0.02 0.02) = 0.485% HD2 LYS+ 34 - HB3 PHE 51 9.091% * 0.4204% (0.85 0.02 0.02) = 0.420% HB2 LEU 37 - HB3 PHE 51 9.091% * 0.3329% (0.67 0.02 0.02) = 0.333% HB2 LEU 61 - HB3 PHE 51 9.091% * 0.1993% (0.40 0.02 0.02) = 0.199% HD2 LYS+ 20 - HB3 PHE 51 9.091% * 0.1209% (0.25 0.02 0.02) = 0.121% Peak 2142 (1.44, 2.71, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.778, support = 2.18, residual support = 13.1: QG2 THR 10 - HB3 PHE 51 11.111% * 43.4633% (0.98 2.97 10.79) = 43.463% kept HG2 LYS+ 58 - HB3 PHE 51 11.111% * 21.2113% (0.60 2.39 28.88) = 21.211% kept HG2 ARG+ 78 - HB3 PHE 51 11.111% * 16.2060% (0.82 1.32 13.29) = 16.206% kept HG2 LYS+ 66 - HB3 PHE 51 11.111% * 7.4732% (0.48 1.05 0.62) = 7.473% kept HG3 LYS+ 66 - HB3 PHE 51 11.111% * 6.8726% (0.44 1.05 0.62) = 6.873% kept HG13 ILE 9 - HB3 PHE 51 11.111% * 2.4619% (0.91 0.18 0.02) = 2.462% kept HG12 ILE 79 - HB3 PHE 51 11.111% * 1.9099% (0.17 0.74 0.67) = 1.910% kept QB ALA 13 - HB3 PHE 51 11.111% * 0.2128% (0.71 0.02 0.02) = 0.213% QB ALA 65 - HB3 PHE 51 11.111% * 0.1890% (0.15 0.08 0.02) = 0.189% Peak 2143 (4.33, 2.71, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.811, support = 0.904, residual support = 1.75: HA LYS+ 69 - HB3 PHE 51 11.111% * 37.0843% (0.98 1.09 0.67) = 37.084% kept HA ASP- 55 - HB3 PHE 51 11.111% * 26.3442% (0.56 1.37 2.86) = 26.344% kept HA ASP- 75 - HB3 PHE 51 11.111% * 15.6555% (0.79 0.57 4.42) = 15.656% kept HA ASN 29 - HB3 PHE 51 11.111% * 9.5321% (0.93 0.30 0.02) = 9.532% kept HA LYS+ 66 - HB3 PHE 51 11.111% * 8.1363% (0.96 0.24 0.62) = 8.136% kept HA ALA 65 - HB3 PHE 51 11.111% * 1.7278% (0.60 0.08 0.02) = 1.728% kept HB2 SER 67 - HB3 PHE 51 11.111% * 0.9717% (0.34 0.08 0.02) = 0.972% HA SER 95 - HB3 PHE 51 11.111% * 0.4133% (0.60 0.02 0.02) = 0.413% HA VAL 82 - HB3 PHE 51 11.111% * 0.1349% (0.19 0.02 0.02) = 0.135% Peak 2144 (4.33, 2.94, 43.16 ppm): 9 chemical-shift based assignments, quality = 0.778, support = 1.04, residual support = 1.35: HA LYS+ 66 - HB2 PHE 51 11.111% * 30.8606% (0.79 1.45 0.62) = 30.861% kept HA LYS+ 69 - HB2 PHE 51 11.111% * 25.0006% (0.85 1.09 0.67) = 25.001% kept HA ASP- 55 - HB2 PHE 51 11.111% * 22.4772% (0.76 1.10 2.86) = 22.477% kept HA ASP- 75 - HB2 PHE 51 11.111% * 7.7998% (0.92 0.32 4.42) = 7.800% kept HA SER 95 - HB2 PHE 51 11.111% * 6.3429% (0.79 0.30 0.02) = 6.343% kept HA ALA 65 - HB2 PHE 51 11.111% * 3.3575% (0.36 0.35 0.02) = 3.358% kept HB2 SER 67 - HB2 PHE 51 11.111% * 2.4362% (0.17 0.55 0.02) = 2.436% kept HA ASN 29 - HB2 PHE 51 11.111% * 1.5340% (0.73 0.08 0.02) = 1.534% kept HA VAL 82 - HB2 PHE 51 11.111% * 0.1911% (0.36 0.02 0.02) = 0.191% Peak 2145 (2.71, 2.94, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.851, support = 4.66, residual support = 89.1: O HB3 PHE 51 - HB2 PHE 51 33.333% * 99.8234% (0.85 10.0 4.67 89.23) = 99.823% kept HB2 ASP- 93 - HB2 PHE 51 33.333% * 0.1091% (0.93 1.0 0.02 0.02) = 0.109% HB2 ASP- 44 - HB2 PHE 51 33.333% * 0.0675% (0.58 1.0 0.02 0.02) = 0.068% Peak 2146 (3.42, 5.14, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.502, support = 7.3, residual support = 91.7: T HA LEU 57 - HA PHE 51 100.000% *100.0000% (0.50 10.00 7.30 91.71) = 100.000% kept Peak 2147 (1.42, 5.14, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.925, support = 4.46, residual support = 24.7: T HG2 LYS+ 58 - HA PHE 51 11.111% * 80.3033% (0.92 10.00 4.92 28.88) = 80.303% kept QG2 THR 10 - HA PHE 51 11.111% * 13.9343% (0.95 1.00 3.36 10.79) = 13.934% kept HG2 LYS+ 66 - HA PHE 51 11.111% * 2.7802% (0.95 1.00 0.67 0.62) = 2.780% kept HG3 LYS+ 66 - HA PHE 51 11.111% * 2.7799% (0.95 1.00 0.67 0.62) = 2.780% kept QB ALA 13 - HA PHE 51 11.111% * 0.0746% (0.86 1.00 0.02 0.02) = 0.075% QB ALA 65 - HA PHE 51 11.111% * 0.0666% (0.76 1.00 0.02 0.02) = 0.067% HB2 ARG+ 74 - HA PHE 51 11.111% * 0.0257% (0.29 1.00 0.02 3.38) = 0.026% HG13 ILE 9 - HA PHE 51 11.111% * 0.0207% (0.24 1.00 0.02 0.02) = 0.021% HG2 ARG+ 78 - HA PHE 51 11.111% * 0.0146% (0.17 1.00 0.02 13.29) = 0.015% Peak 2148 (6.71, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.651, support = 3.75, residual support = 67.9: QD PHE 51 - HA PHE 51 50.000% * 74.0707% (0.58 4.68 89.23) = 74.071% kept QD TYR 5 - HA PHE 51 50.000% * 25.9293% (0.86 1.11 6.82) = 25.929% kept Peak 2149 (6.87, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.734, support = 1.15, residual support = 12.3: HE22 GLN 56 - HA PHE 51 50.000% * 69.1810% (0.95 0.93 13.84) = 69.181% kept QE TYR 77 - HA PHE 51 50.000% * 30.8190% (0.24 1.66 8.70) = 30.819% kept Peak 2150 (8.25, 5.14, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.876, support = 4.36, residual support = 26.2: O HN ASP- 52 - HA PHE 51 20.000% * 90.3403% (0.88 10.0 4.71 28.92) = 90.340% kept HN ASP- 70 - HA PHE 51 20.000% * 5.2435% (0.76 1.0 1.34 0.63) = 5.244% kept HN ASP- 90 - HA PHE 51 20.000% * 4.3296% (0.92 1.0 0.92 0.02) = 4.330% kept HN THR 111 - HA PHE 51 20.000% * 0.0672% (0.66 1.0 0.02 0.02) = 0.067% HN ASP- 93 - HA PHE 51 20.000% * 0.0194% (0.19 1.0 0.02 0.02) = 0.019% Peak 2151 (9.49, 5.14, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.935, support = 6.41, residual support = 28.9: HN LYS+ 58 - HA PHE 51 50.000% * 99.9116% (0.94 6.41 28.88) = 99.912% kept HN THR 10 - HA PHE 51 50.000% * 0.0884% (0.27 0.02 10.79) = 0.088% Peak 2152 (9.77, 5.14, 56.10 ppm): 1 chemical-shift based assignment, quality = 0.729, support = 4.95, residual support = 89.2: O HN PHE 51 - HA PHE 51 100.000% *100.0000% (0.73 10.0 4.95 89.23) = 100.000% kept Peak 2153 (6.71, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.6, support = 4.0, residual support = 82.2: O T QD PHE 51 - HB2 PHE 51 50.000% * 91.5061% (0.58 10.0 10.00 4.25 89.23) = 91.506% kept QD TYR 5 - HB2 PHE 51 50.000% * 8.4939% (0.85 1.0 1.00 1.26 6.82) = 8.494% kept Peak 2154 (7.02, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.899, support = 3.41, residual support = 89.2: T QE PHE 51 - HB2 PHE 51 50.000% * 99.9837% (0.90 10.00 3.42 89.23) = 99.984% kept HD2 HIS 80 - HB2 PHE 51 50.000% * 0.0163% (0.15 1.00 0.02 9.29) = 0.016% Peak 2155 (8.25, 2.94, 43.16 ppm): 5 chemical-shift based assignments, quality = 0.738, support = 3.6, residual support = 18.3: HN ASP- 52 - HB2 PHE 51 20.000% * 62.0737% (0.69 5.00 28.92) = 62.074% kept HN ASP- 70 - HB2 PHE 51 20.000% * 24.3572% (0.92 1.48 0.63) = 24.357% kept HN ASP- 90 - HB2 PHE 51 20.000% * 8.1993% (0.94 0.48 0.02) = 8.199% kept HN ASP- 55 - HB2 PHE 51 20.000% * 5.2166% (0.17 1.74 2.86) = 5.217% kept HN THR 111 - HB2 PHE 51 20.000% * 0.1532% (0.43 0.02 0.02) = 0.153% Peak 2156 (8.80, 2.94, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.937, support = 1.45, residual support = 13.1: HN ARG+ 78 - HB2 PHE 51 50.000% * 98.3020% (0.95 1.47 13.29) = 98.302% kept HN THR 62 - HB2 PHE 51 50.000% * 1.6980% (0.26 0.09 0.02) = 1.698% kept Peak 2157 (9.77, 2.94, 43.16 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.81, residual support = 89.2: O HN PHE 51 - HB2 PHE 51 100.000% *100.0000% (0.73 10.0 4.81 89.23) = 100.000% kept Peak 2158 (6.71, 2.71, 43.16 ppm): 2 chemical-shift based assignments, quality = 0.624, support = 4.17, residual support = 81.2: O T QD PHE 51 - HB3 PHE 51 50.000% * 90.2730% (0.60 10.0 10.00 4.46 89.23) = 90.273% kept QD TYR 5 - HB3 PHE 51 50.000% * 9.7270% (0.88 1.0 1.00 1.46 6.82) = 9.727% kept Peak 2159 (8.25, 2.71, 43.16 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 3.68, residual support = 18.7: HN ASP- 52 - HB3 PHE 51 20.000% * 63.6493% (0.71 5.09 28.92) = 63.649% kept HN ASP- 70 - HB3 PHE 51 20.000% * 22.2515% (0.95 1.34 0.63) = 22.251% kept HN ASP- 90 - HB3 PHE 51 20.000% * 8.2698% (0.97 0.48 0.02) = 8.270% kept HN ASP- 55 - HB3 PHE 51 20.000% * 5.6750% (0.17 1.88 2.86) = 5.675% kept HN THR 111 - HB3 PHE 51 20.000% * 0.1545% (0.44 0.02 0.02) = 0.154% Peak 2160 (9.78, 2.71, 43.16 ppm): 1 chemical-shift based assignment, quality = 0.948, support = 4.88, residual support = 89.2: O HN PHE 51 - HB3 PHE 51 100.000% *100.0000% (0.95 10.0 4.88 89.23) = 100.000% kept Peak 2164 (7.85, 3.76, 46.40 ppm): 8 chemical-shift based assignments, quality = 0.352, support = 2.89, residual support = 15.1: O HN GLY 53 - HA2 GLY 53 12.500% * 92.0127% (0.38 10.0 2.80 14.74) = 92.013% kept O HN GLY 40 - HA2 GLY 40 12.500% * 6.3706% (0.03 10.0 4.95 24.04) = 6.371% kept HN VAL 97 - HA2 GLY 40 12.500% * 0.9489% (0.19 1.0 0.41 0.02) = 0.949% HN LYS+ 118 - HA2 GLY 40 12.500% * 0.3803% (0.07 1.0 0.43 0.02) = 0.380% HN VAL 97 - HA2 GLY 53 12.500% * 0.1733% (0.72 1.0 0.02 0.02) = 0.173% HN LYS+ 118 - HA2 GLY 53 12.500% * 0.0656% (0.27 1.0 0.02 0.02) = 0.066% HN GLY 53 - HA2 GLY 40 12.500% * 0.0248% (0.10 1.0 0.02 0.02) = 0.025% HN GLY 40 - HA2 GLY 53 12.500% * 0.0237% (0.10 1.0 0.02 0.02) = 0.024% Peak 2165 (8.30, 3.76, 46.40 ppm): 12 chemical-shift based assignments, quality = 0.347, support = 2.69, residual support = 16.1: HN ASP- 55 - HA2 GLY 53 8.333% * 53.3808% (0.41 3.08 13.13) = 53.381% kept HN VAL 39 - HA2 GLY 40 8.333% * 17.0891% (0.08 5.05 52.72) = 17.089% kept HN SER 103 - HA2 GLY 53 8.333% * 15.6331% (0.50 0.74 0.54) = 15.633% kept HN GLN 56 - HA2 GLY 53 8.333% * 5.9051% (0.16 0.87 0.46) = 5.905% kept HN MET 102 - HA2 GLY 53 8.333% * 3.3032% (0.71 0.11 0.02) = 3.303% kept HN MET 102 - HA2 GLY 40 8.333% * 1.9901% (0.19 0.25 0.02) = 1.990% kept HN GLN 56 - HA2 GLY 40 8.333% * 1.4397% (0.04 0.78 0.31) = 1.440% kept HN LEU 28 - HA2 GLY 40 8.333% * 0.5920% (0.07 0.21 0.02) = 0.592% HN VAL 39 - HA2 GLY 53 8.333% * 0.2517% (0.30 0.02 0.02) = 0.252% HN LEU 28 - HA2 GLY 53 8.333% * 0.2088% (0.25 0.02 0.02) = 0.209% HN SER 103 - HA2 GLY 40 8.333% * 0.1132% (0.13 0.02 0.02) = 0.113% HN ASP- 55 - HA2 GLY 40 8.333% * 0.0933% (0.11 0.02 0.02) = 0.093% Peak 2166 (7.84, 4.01, 46.40 ppm): 3 chemical-shift based assignments, quality = 0.587, support = 2.79, residual support = 14.7: O HN GLY 53 - HA1 GLY 53 33.333% * 99.8740% (0.59 10.0 2.80 14.74) = 99.874% kept HN VAL 97 - HA1 GLY 53 33.333% * 0.1042% (0.61 1.0 0.02 0.02) = 0.104% HN LYS+ 118 - HA1 GLY 53 33.333% * 0.0218% (0.13 1.0 0.02 0.02) = 0.022% Peak 2168 (4.85, 2.45, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.171, support = 1.55, residual support = 24.8: O HA ASP- 54 - HB3 ASP- 54 20.000% * 99.6004% (0.17 10.0 1.56 24.94) = 99.600% kept HA ILE 79 - HB3 ASP- 54 20.000% * 0.1383% (0.19 1.0 0.02 0.02) = 0.138% HA THR 10 - HB3 ASP- 54 20.000% * 0.1202% (0.16 1.0 0.02 0.02) = 0.120% HA ASP- 83 - HB3 ASP- 54 20.000% * 0.0841% (0.11 1.0 0.02 1.95) = 0.084% HA ASN 12 - HB3 ASP- 54 20.000% * 0.0570% (0.08 1.0 0.02 0.02) = 0.057% Peak 2169 (4.85, 2.88, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.149, support = 1.3, residual support = 24.8: O HA ASP- 54 - HB2 ASP- 54 20.000% * 99.3903% (0.15 10.0 1.31 24.94) = 99.390% kept HA THR 10 - HB2 ASP- 54 20.000% * 0.2077% (0.20 1.0 0.02 0.02) = 0.208% HA ILE 79 - HB2 ASP- 54 20.000% * 0.1879% (0.18 1.0 0.02 0.02) = 0.188% HA ASN 12 - HB2 ASP- 54 20.000% * 0.1355% (0.13 1.0 0.02 0.02) = 0.136% HA ASP- 83 - HB2 ASP- 54 20.000% * 0.0786% (0.08 1.0 0.02 1.95) = 0.079% Peak 2170 (8.07, 2.88, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.183, support = 2.66, residual support = 24.7: O HN ASP- 54 - HB2 ASP- 54 14.286% * 99.1940% (0.18 10.0 2.68 24.94) = 99.194% kept HN LEU 71 - HB2 ASP- 54 14.286% * 0.4948% (0.08 1.0 0.24 3.53) = 0.495% HN ASP- 30 - HB2 ASP- 54 14.286% * 0.1096% (0.20 1.0 0.02 0.02) = 0.110% HN PHE 91 - HB2 ASP- 54 14.286% * 0.0716% (0.13 1.0 0.02 0.02) = 0.072% HN LEU 35 - HB2 ASP- 54 14.286% * 0.0626% (0.12 1.0 0.02 0.02) = 0.063% HN VAL 114 - HB2 ASP- 54 14.286% * 0.0455% (0.08 1.0 0.02 0.02) = 0.045% HN THR 106 - HB2 ASP- 54 14.286% * 0.0219% (0.04 1.0 0.02 0.02) = 0.022% Peak 2171 (8.07, 2.45, 41.87 ppm): 7 chemical-shift based assignments, quality = 0.164, support = 3.75, residual support = 24.7: O HN ASP- 54 - HB3 ASP- 54 14.286% * 98.8424% (0.17 10.0 3.80 24.94) = 98.842% kept HN LEU 71 - HB3 ASP- 54 14.286% * 0.8476% (0.07 1.0 0.41 3.53) = 0.848% HN ASP- 30 - HB3 ASP- 54 14.286% * 0.1092% (0.18 1.0 0.02 0.02) = 0.109% HN PHE 91 - HB3 ASP- 54 14.286% * 0.0713% (0.12 1.0 0.02 0.02) = 0.071% HN LEU 35 - HB3 ASP- 54 14.286% * 0.0624% (0.10 1.0 0.02 0.02) = 0.062% HN VAL 114 - HB3 ASP- 54 14.286% * 0.0453% (0.08 1.0 0.02 0.02) = 0.045% HN THR 106 - HB3 ASP- 54 14.286% * 0.0218% (0.04 1.0 0.02 0.02) = 0.022% Peak 2172 (8.25, 2.45, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.158, support = 1.04, residual support = 1.9: HN ASP- 70 - HB3 ASP- 54 20.000% * 49.7728% (0.15 1.15 3.46) = 49.773% kept HN ASP- 52 - HB3 ASP- 54 20.000% * 48.2340% (0.17 0.97 0.37) = 48.234% kept HN ASP- 90 - HB3 ASP- 54 20.000% * 1.0399% (0.18 0.02 0.02) = 1.040% kept HN THR 111 - HB3 ASP- 54 20.000% * 0.7401% (0.13 0.02 0.02) = 0.740% HN ASP- 93 - HB3 ASP- 54 20.000% * 0.2132% (0.04 0.02 0.02) = 0.213% Not enough quality. Peak unassigned. Peak 2173 (2.39, 2.96, 40.57 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 2.18, residual support = 24.8: O T HB3 ASP- 55 - HB2 ASP- 55 100.000% *100.0000% (0.93 10.0 10.00 2.18 24.75) = 100.000% kept Peak 2174 (2.96, 2.40, 40.57 ppm): 9 chemical-shift based assignments, quality = 0.91, support = 1.78, residual support = 17.9: O T HB2 ASP- 55 - HB3 ASP- 55 11.111% * 72.0697% (0.93 10.0 10.00 2.18 24.75) = 72.070% kept T HG2 MET 26 - HB3 ASP- 55 11.111% * 25.7939% (0.88 1.0 10.00 0.75 0.02) = 25.794% kept HB2 PHE 51 - HB3 ASP- 55 11.111% * 1.9090% (0.71 1.0 1.00 0.69 2.86) = 1.909% kept HB3 TYR 107 - HB3 ASP- 55 11.111% * 0.0582% (0.75 1.0 1.00 0.02 0.02) = 0.058% HE3 LYS+ 58 - HB3 ASP- 55 11.111% * 0.0383% (0.49 1.0 1.00 0.02 0.02) = 0.038% HE2 LYS+ 33 - HB3 ASP- 55 11.111% * 0.0383% (0.49 1.0 1.00 0.02 0.02) = 0.038% HD3 LYS+ 33 - HB3 ASP- 55 11.111% * 0.0383% (0.49 1.0 1.00 0.02 0.02) = 0.038% HB3 PHE 91 - HB3 ASP- 55 11.111% * 0.0383% (0.49 1.0 1.00 0.02 0.02) = 0.038% HE3 LYS+ 32 - HB3 ASP- 55 11.111% * 0.0162% (0.21 1.0 1.00 0.02 0.02) = 0.016% Peak 2175 (8.25, 2.40, 40.57 ppm): 4 chemical-shift based assignments, quality = 0.795, support = 0.306, residual support = 0.144: HN ASP- 52 - HB3 ASP- 55 25.000% * 55.9711% (0.75 0.39 0.18) = 55.971% kept HN ASP- 70 - HB3 ASP- 55 25.000% * 38.5031% (0.86 0.23 0.11) = 38.503% kept HN ASP- 90 - HB3 ASP- 55 25.000% * 3.6208% (0.94 0.02 0.02) = 3.621% kept HN THR 111 - HB3 ASP- 55 25.000% * 1.9050% (0.49 0.02 0.02) = 1.905% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 2176 (8.26, 4.32, 56.10 ppm): 18 chemical-shift based assignments, quality = 0.46, support = 3.18, residual support = 19.6: O HN ASP- 55 - HA ASP- 55 5.556% * 78.1259% (0.45 10.0 3.63 24.75) = 78.126% kept HN ASP- 70 - HA LYS+ 66 5.556% * 6.6736% (0.36 1.0 2.12 2.76) = 6.674% kept HN ASP- 70 - HA ASP- 55 5.556% * 6.4511% (0.94 1.0 0.78 0.11) = 6.451% kept HN ASP- 52 - HA ASP- 55 5.556% * 5.7430% (0.37 1.0 1.76 0.18) = 5.743% kept HN ASP- 52 - HA LYS+ 66 5.556% * 2.5439% (0.14 1.0 2.03 0.47) = 2.544% kept HN ASP- 90 - HA ASP- 55 5.556% * 0.1332% (0.76 1.0 0.02 0.02) = 0.133% HN SER 103 - HA ASP- 55 5.556% * 0.0594% (0.34 1.0 0.02 0.02) = 0.059% HN ASP- 90 - HA LYS+ 66 5.556% * 0.0510% (0.29 1.0 0.02 0.02) = 0.051% HN ASP- 70 - HA ASN 29 5.556% * 0.0385% (0.22 1.0 0.02 0.02) = 0.039% HN ASP- 90 - HA ASN 29 5.556% * 0.0311% (0.18 1.0 0.02 0.02) = 0.031% HN THR 111 - HA ASP- 55 5.556% * 0.0305% (0.17 1.0 0.02 0.02) = 0.031% HN ASP- 55 - HA LYS+ 66 5.556% * 0.0299% (0.17 1.0 0.02 0.02) = 0.030% HN SER 103 - HA LYS+ 66 5.556% * 0.0227% (0.13 1.0 0.02 0.02) = 0.023% HN ASP- 55 - HA ASN 29 5.556% * 0.0183% (0.10 1.0 0.02 0.15) = 0.018% HN ASP- 52 - HA ASN 29 5.556% * 0.0153% (0.09 1.0 0.02 0.02) = 0.015% HN SER 103 - HA ASN 29 5.556% * 0.0139% (0.08 1.0 0.02 0.02) = 0.014% HN THR 111 - HA LYS+ 66 5.556% * 0.0117% (0.07 1.0 0.02 0.02) = 0.012% HN THR 111 - HA ASN 29 5.556% * 0.0071% (0.04 1.0 0.02 0.02) = 0.007% Peak 2177 (9.24, 4.32, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.399, support = 0.836, residual support = 1.95: HN HIS 80 - HA LYS+ 66 11.111% * 66.9121% (0.38 1.16 2.90) = 66.912% kept HN HIS 80 - HA ASN 29 11.111% * 13.1816% (0.23 0.37 0.02) = 13.182% kept HN ASP- 6 - HA LYS+ 66 11.111% * 4.1510% (0.36 0.08 0.02) = 4.151% kept HN ASP- 6 - HA ASN 29 11.111% * 3.0735% (0.22 0.09 0.02) = 3.073% kept HN GLY 76 - HA ASN 29 11.111% * 3.0570% (0.21 0.10 0.02) = 3.057% kept HN HIS 80 - HA ASP- 55 11.111% * 3.0164% (1.00 0.02 0.02) = 3.016% kept HN ASP- 6 - HA ASP- 55 11.111% * 2.8597% (0.94 0.02 0.02) = 2.860% kept HN GLY 76 - HA ASP- 55 11.111% * 2.7112% (0.90 0.02 0.02) = 2.711% kept HN GLY 76 - HA LYS+ 66 11.111% * 1.0375% (0.34 0.02 0.02) = 1.037% kept Peak 2178 (8.26, 2.96, 40.57 ppm): 6 chemical-shift based assignments, quality = 0.456, support = 3.36, residual support = 21.6: O HN ASP- 55 - HB2 ASP- 55 16.667% * 87.1385% (0.42 10.0 3.72 24.75) = 87.139% kept HN ASP- 70 - HB2 ASP- 55 16.667% * 8.5980% (0.88 1.0 0.94 0.11) = 8.598% kept HN ASP- 52 - HB2 ASP- 55 16.667% * 4.0146% (0.35 1.0 1.10 0.18) = 4.015% kept HN ASP- 90 - HB2 ASP- 55 16.667% * 0.1485% (0.71 1.0 0.02 0.02) = 0.149% HN SER 103 - HB2 ASP- 55 16.667% * 0.0663% (0.32 1.0 0.02 0.02) = 0.066% HN THR 111 - HB2 ASP- 55 16.667% * 0.0340% (0.16 1.0 0.02 0.02) = 0.034% Peak 2179 (2.06, 4.40, 54.49 ppm): 8 chemical-shift based assignments, quality = 0.7, support = 6.17, residual support = 185.4: O T HB2 GLN 56 - HA GLN 56 12.500% * 81.2664% (0.82 10.0 10.00 5.94 185.95) = 81.266% kept O T HG3 GLN 56 - HA GLN 56 12.500% * 18.4582% (0.19 10.0 10.00 7.27 185.95) = 18.458% kept HB VAL 38 - HA GLN 56 12.500% * 0.0822% (0.83 1.0 1.00 0.02 0.02) = 0.082% HB2 LEU 31 - HA GLN 56 12.500% * 0.0822% (0.83 1.0 1.00 0.02 0.02) = 0.082% HB VAL 43 - HA GLN 56 12.500% * 0.0664% (0.67 1.0 1.00 0.02 0.02) = 0.066% HG3 GLN 49 - HA GLN 56 12.500% * 0.0207% (0.21 1.0 1.00 0.02 0.24) = 0.021% HB2 LEU 28 - HA GLN 56 12.500% * 0.0128% (0.13 1.0 1.00 0.02 0.02) = 0.013% QG MET 96 - HA GLN 56 12.500% * 0.0112% (0.11 1.0 1.00 0.02 0.02) = 0.011% Peak 2180 (1.91, 4.40, 54.49 ppm): 9 chemical-shift based assignments, quality = 0.717, support = 6.67, residual support = 182.2: O T HB3 GLN 56 - HA GLN 56 11.111% * 97.9670% (0.72 10.0 10.00 6.81 185.95) = 97.967% kept T HB3 LYS+ 33 - HA GLN 56 11.111% * 1.0129% (0.75 1.0 10.00 0.02 0.02) = 1.013% kept HB3 GLU- 19 - HA GLN 56 11.111% * 0.7010% (0.34 1.0 1.00 0.30 2.38) = 0.701% HB2 LYS+ 66 - HA GLN 56 11.111% * 0.1127% (0.83 1.0 1.00 0.02 0.02) = 0.113% QB GLU- 94 - HA GLN 56 11.111% * 0.1119% (0.83 1.0 1.00 0.02 2.98) = 0.112% QB GLU- 101 - HA GLN 56 11.111% * 0.0349% (0.26 1.0 1.00 0.02 0.02) = 0.035% QB GLU- 89 - HA GLN 56 11.111% * 0.0224% (0.17 1.0 1.00 0.02 0.02) = 0.022% HB2 LEU 71 - HA GLN 56 11.111% * 0.0198% (0.15 1.0 1.00 0.02 0.85) = 0.020% HB VAL 39 - HA GLN 56 11.111% * 0.0174% (0.13 1.0 1.00 0.02 1.41) = 0.017% Peak 2181 (8.30, 4.40, 54.49 ppm): 6 chemical-shift based assignments, quality = 0.348, support = 4.89, residual support = 129.5: O HN GLN 56 - HA GLN 56 16.667% * 68.3748% (0.31 10.0 5.51 185.95) = 68.375% kept HN ASP- 55 - HA GLN 56 16.667% * 18.0432% (0.31 1.0 5.28 12.37) = 18.043% kept HN VAL 39 - HA GLN 56 16.667% * 9.2635% (0.51 1.0 1.68 1.41) = 9.263% kept HN MET 102 - HA GLN 56 16.667% * 2.9340% (0.83 1.0 0.32 0.02) = 2.934% kept HN LEU 28 - HA GLN 56 16.667% * 1.2958% (0.44 1.0 0.27 0.02) = 1.296% kept HN SER 103 - HA GLN 56 16.667% * 0.0887% (0.41 1.0 0.02 0.02) = 0.089% Peak 2182 (8.59, 4.40, 54.49 ppm): 6 chemical-shift based assignments, quality = 0.659, support = 6.67, residual support = 47.5: O HN LEU 57 - HA GLN 56 16.667% * 83.8668% (0.67 10.0 7.63 56.30) = 83.867% kept HN GLU- 19 - HA GLN 56 16.667% * 9.5188% (0.79 1.0 1.92 2.38) = 9.519% kept HN LEU 61 - HA GLN 56 16.667% * 3.4823% (0.41 1.0 1.37 0.65) = 3.482% kept HN MET 1 - HA GLN 56 16.667% * 1.8004% (0.37 1.0 0.77 0.02) = 1.800% kept HN GLU- 94 - HA GLN 56 16.667% * 1.3084% (0.11 1.0 1.85 2.98) = 1.308% kept HN VAL 82 - HA GLN 56 16.667% * 0.0233% (0.19 1.0 0.02 0.14) = 0.023% Peak 2183 (8.30, 2.06, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.38, support = 4.09, residual support = 132.9: O HN GLN 56 - HB2 GLN 56 16.667% * 70.3576% (0.34 10.0 4.57 185.95) = 70.358% kept HN ASP- 55 - HB2 GLN 56 16.667% * 15.3069% (0.34 1.0 4.35 12.37) = 15.307% kept HN VAL 39 - HB2 GLN 56 16.667% * 10.6542% (0.56 1.0 1.87 1.41) = 10.654% kept HN MET 102 - HB2 GLN 56 16.667% * 2.2566% (0.91 1.0 0.24 0.02) = 2.257% kept HN LEU 28 - HB2 GLN 56 16.667% * 1.3334% (0.48 1.0 0.27 0.02) = 1.333% kept HN SER 103 - HB2 GLN 56 16.667% * 0.0912% (0.45 1.0 0.02 0.02) = 0.091% Peak 2184 (8.59, 2.06, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.695, support = 4.79, residual support = 39.4: HN LEU 57 - HB2 GLN 56 16.667% * 69.0205% (0.73 6.42 56.30) = 69.020% kept HN GLU- 19 - HB2 GLN 56 16.667% * 16.2653% (0.87 1.28 2.38) = 16.265% kept HN MET 1 - HB2 GLN 56 16.667% * 4.8009% (0.41 0.80 0.02) = 4.801% kept HN LEU 61 - HB2 GLN 56 16.667% * 4.5859% (0.45 0.70 0.65) = 4.586% kept HN GLU- 94 - HB2 GLN 56 16.667% * 3.6008% (0.12 1.98 2.98) = 3.601% kept HN VAL 82 - HB2 GLN 56 16.667% * 1.7267% (0.20 0.58 0.14) = 1.727% kept Peak 2185 (8.31, 1.92, 28.93 ppm): 9 chemical-shift based assignments, quality = 0.658, support = 4.78, residual support = 162.8: O HN GLN 56 - HB3 GLN 56 11.111% * 87.2461% (0.66 10.0 5.21 185.95) = 87.246% kept HN VAL 39 - HB3 GLN 56 11.111% * 6.0784% (0.85 1.0 1.10 1.41) = 6.078% kept HN ASP- 55 - HB3 GLN 56 11.111% * 3.6242% (0.12 1.0 4.46 12.37) = 3.624% kept HN MET 102 - HB3 GLN 56 11.111% * 1.4957% (0.70 1.0 0.33 0.02) = 1.496% kept HN LEU 28 - HB3 GLN 56 11.111% * 1.4420% (0.79 1.0 0.28 0.02) = 1.442% kept HN ASP- 112 - HB3 GLN 56 11.111% * 0.0300% (0.23 1.0 0.02 0.02) = 0.030% HN ASP- 83 - HB3 GLN 56 11.111% * 0.0300% (0.23 1.0 0.02 0.52) = 0.030% HN GLU- 101 - HB3 GLN 56 11.111% * 0.0300% (0.23 1.0 0.02 0.02) = 0.030% HN SER 103 - HB3 GLN 56 11.111% * 0.0238% (0.18 1.0 0.02 0.02) = 0.024% Peak 2186 (8.59, 1.92, 28.93 ppm): 6 chemical-shift based assignments, quality = 0.689, support = 5.05, residual support = 38.1: HN LEU 57 - HB3 GLN 56 16.667% * 66.6110% (0.73 6.86 56.30) = 66.611% kept HN GLU- 19 - HB3 GLN 56 16.667% * 16.6484% (0.87 1.45 2.38) = 16.648% kept HN LEU 61 - HB3 GLN 56 16.667% * 8.2098% (0.45 1.39 0.65) = 8.210% kept HN GLU- 94 - HB3 GLN 56 16.667% * 4.1890% (0.12 2.55 2.98) = 4.189% kept HN MET 1 - HB3 GLN 56 16.667% * 2.6551% (0.41 0.49 0.02) = 2.655% kept HN VAL 82 - HB3 GLN 56 16.667% * 1.6867% (0.20 0.62 0.14) = 1.687% kept Peak 2187 (6.87, 2.31, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.892, support = 4.64, residual support = 185.9: O HE22 GLN 56 - HG2 GLN 56 33.333% * 99.9659% (0.89 10.0 4.64 185.95) = 99.966% kept HN GLY 59 - HG2 GLN 56 33.333% * 0.0181% (0.16 1.0 0.02 1.70) = 0.018% QE TYR 77 - HG2 GLN 56 33.333% * 0.0160% (0.14 1.0 0.02 0.29) = 0.016% Peak 2188 (7.58, 2.31, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.735, support = 5.47, residual support = 179.3: O HE21 GLN 56 - HG2 GLN 56 25.000% * 96.3820% (0.74 10.0 5.64 185.95) = 96.382% kept HN ASP- 75 - HG2 GLN 56 25.000% * 3.5430% (0.60 1.0 0.91 1.30) = 3.543% kept HN TYR 77 - HG2 GLN 56 25.000% * 0.0540% (0.41 1.0 0.02 0.29) = 0.054% HN LYS+ 21 - HG2 GLN 56 25.000% * 0.0211% (0.16 1.0 0.02 0.02) = 0.021% Peak 2189 (8.30, 2.31, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.381, support = 4.74, residual support = 85.0: HN GLN 56 - HG2 GLN 56 16.667% * 43.1089% (0.35 6.04 185.95) = 43.109% kept HN ASP- 55 - HG2 GLN 56 16.667% * 37.1333% (0.35 5.20 12.37) = 37.133% kept HN VAL 39 - HG2 GLN 56 16.667% * 14.9197% (0.56 1.29 1.41) = 14.920% kept HN LEU 28 - HG2 GLN 56 16.667% * 3.7505% (0.49 0.38 0.02) = 3.751% kept HN SER 103 - HG2 GLN 56 16.667% * 0.7107% (0.45 0.08 0.02) = 0.711% HN MET 102 - HG2 GLN 56 16.667% * 0.3768% (0.92 0.02 0.02) = 0.377% Peak 2190 (8.59, 2.31, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.578, support = 4.68, residual support = 27.8: HN LEU 57 - HG2 GLN 56 20.000% * 47.2212% (0.41 7.23 56.30) = 47.221% kept HN GLU- 19 - HG2 GLN 56 20.000% * 37.8300% (0.89 2.69 2.38) = 37.830% kept HN GLU- 94 - HG2 GLN 56 20.000% * 10.4465% (0.35 1.91 2.98) = 10.447% kept HN LEU 61 - HG2 GLN 56 20.000% * 3.4204% (0.18 1.19 0.65) = 3.420% kept HN MET 1 - HG2 GLN 56 20.000% * 1.0819% (0.16 0.42 0.02) = 1.082% kept Peak 2191 (7.58, 2.09, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.736, support = 4.98, residual support = 181.1: O HE21 GLN 56 - HG3 GLN 56 25.000% * 97.3516% (0.74 10.0 5.10 185.95) = 97.352% kept HN ASP- 75 - HG3 GLN 56 25.000% * 2.5726% (0.60 1.0 0.65 1.30) = 2.573% kept HN TYR 77 - HG3 GLN 56 25.000% * 0.0545% (0.41 1.0 0.02 0.29) = 0.055% HN LYS+ 21 - HG3 GLN 56 25.000% * 0.0213% (0.16 1.0 0.02 0.02) = 0.021% Peak 2192 (6.87, 2.09, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.892, support = 3.99, residual support = 185.9: O HE22 GLN 56 - HG3 GLN 56 33.333% * 99.9659% (0.89 10.0 3.99 185.95) = 99.966% kept HN GLY 59 - HG3 GLN 56 33.333% * 0.0181% (0.16 1.0 0.02 1.70) = 0.018% QE TYR 77 - HG3 GLN 56 33.333% * 0.0160% (0.14 1.0 0.02 0.29) = 0.016% Peak 2193 (8.30, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 4.71, residual support = 88.6: HN GLN 56 - HG3 GLN 56 16.667% * 45.2826% (0.35 6.35 185.95) = 45.283% kept HN ASP- 55 - HG3 GLN 56 16.667% * 34.3090% (0.35 4.81 12.37) = 34.309% kept HN VAL 39 - HG3 GLN 56 16.667% * 13.6769% (0.56 1.19 1.41) = 13.677% kept HN MET 102 - HG3 GLN 56 16.667% * 6.3465% (0.92 0.34 0.02) = 6.347% kept HN LEU 28 - HG3 GLN 56 16.667% * 0.2000% (0.49 0.02 0.02) = 0.200% HN SER 103 - HG3 GLN 56 16.667% * 0.1850% (0.45 0.02 0.02) = 0.185% Peak 2194 (8.59, 2.09, 34.43 ppm): 6 chemical-shift based assignments, quality = 0.723, support = 5.4, residual support = 41.4: HN LEU 57 - HG3 GLN 56 16.667% * 72.5564% (0.74 7.00 56.30) = 72.556% kept HN GLU- 19 - HG3 GLN 56 16.667% * 16.9647% (0.87 1.39 2.38) = 16.965% kept HN LEU 61 - HG3 GLN 56 16.667% * 5.9375% (0.45 0.94 0.65) = 5.938% kept HN GLU- 94 - HG3 GLN 56 16.667% * 2.1390% (0.13 1.22 2.98) = 2.139% kept HN MET 1 - HG3 GLN 56 16.667% * 1.2969% (0.41 0.22 0.02) = 1.297% kept HN VAL 82 - HG3 GLN 56 16.667% * 1.1055% (0.21 0.38 0.14) = 1.106% kept Peak 2195 (6.72, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.67, support = 7.01, residual support = 82.0: T QD PHE 51 - HA LEU 57 50.000% * 89.3363% (0.67 10.00 7.55 91.71) = 89.336% kept QD TYR 5 - HA LEU 57 50.000% * 10.6637% (0.65 1.00 2.47 1.14) = 10.664% kept Peak 2196 (6.90, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.67, support = 5.39, residual support = 82.3: HN GLY 59 - HA LEU 57 50.000% * 95.9089% (0.69 5.60 85.81) = 95.909% kept HD22 ASN 88 - HA LEU 57 50.000% * 4.0911% (0.28 0.58 0.02) = 4.091% kept Peak 2197 (8.59, 3.42, 56.10 ppm): 5 chemical-shift based assignments, quality = 0.319, support = 6.86, residual support = 186.3: O HN LEU 57 - HA LEU 57 20.000% * 90.8494% (0.31 10.0 7.49 205.08) = 90.849% kept HN GLU- 19 - HA LEU 57 20.000% * 4.7386% (0.66 1.0 0.48 0.02) = 4.739% kept HN LEU 61 - HA LEU 57 20.000% * 2.1528% (0.14 1.0 1.07 0.28) = 2.153% kept HN GLU- 94 - HA LEU 57 20.000% * 2.0496% (0.26 1.0 0.54 0.02) = 2.050% kept HN MET 1 - HA LEU 57 20.000% * 0.2096% (0.12 1.0 0.12 0.02) = 0.210% Peak 2198 (9.48, 3.42, 56.10 ppm): 2 chemical-shift based assignments, quality = 0.598, support = 8.49, residual support = 115.0: O HN LYS+ 58 - HA LEU 57 50.000% * 90.1528% (0.62 10.0 9.09 127.09) = 90.153% kept HN THR 10 - HA LEU 57 50.000% * 9.8472% (0.44 1.0 3.03 3.90) = 9.847% kept Peak 2199 (4.39, 1.57, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.555, support = 6.64, residual support = 105.3: T HA LYS+ 58 - HB2 LEU 57 12.500% * 66.0427% (0.58 10.00 7.31 127.09) = 66.043% kept HA GLN 56 - HB2 LEU 57 12.500% * 17.3523% (0.49 1.00 6.29 56.30) = 17.352% kept HA1 GLY 59 - HB2 LEU 57 12.500% * 13.4733% (0.46 1.00 5.23 85.81) = 13.473% kept HA ASP- 70 - HB2 LEU 57 12.500% * 2.8772% (0.80 1.00 0.63 0.02) = 2.877% kept HA VAL 4 - HB2 LEU 57 12.500% * 0.1343% (0.30 1.00 0.08 1.02) = 0.134% HA ARG+ 110 - HB2 LEU 57 12.500% * 0.0789% (0.70 1.00 0.02 0.02) = 0.079% HB THR 42 - HB2 LEU 57 12.500% * 0.0253% (0.22 1.00 0.02 0.02) = 0.025% HA SER 113 - HB2 LEU 57 12.500% * 0.0159% (0.14 1.00 0.02 0.02) = 0.016% Peak 2200 (8.59, 1.57, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.622, support = 7.38, residual support = 184.0: O HN LEU 57 - HB2 LEU 57 16.667% * 89.7080% (0.64 10.0 8.06 205.08) = 89.708% kept HN LEU 61 - HB2 LEU 57 16.667% * 5.9161% (0.39 1.0 2.17 0.28) = 5.916% kept HN GLU- 19 - HB2 LEU 57 16.667% * 2.5679% (0.76 1.0 0.48 0.02) = 2.568% kept HN VAL 82 - HB2 LEU 57 16.667% * 1.0541% (0.18 1.0 0.85 0.25) = 1.054% kept HN MET 1 - HB2 LEU 57 16.667% * 0.7386% (0.36 1.0 0.29 0.02) = 0.739% HN GLU- 94 - HB2 LEU 57 16.667% * 0.0152% (0.11 1.0 0.02 0.02) = 0.015% Peak 2201 (7.00, 1.57, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.61, support = 4.13, residual support = 84.9: T QE PHE 51 - HB2 LEU 57 50.000% * 92.4821% (0.61 10.00 4.32 91.71) = 92.482% kept HD2 HIS 80 - HB2 LEU 57 50.000% * 7.5179% (0.55 1.00 1.81 1.76) = 7.518% kept Peak 2202 (9.48, 1.57, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.696, support = 8.19, residual support = 111.5: HN LYS+ 58 - HB2 LEU 57 50.000% * 87.3432% (0.72 9.12 127.09) = 87.343% kept HN THR 10 - HB2 LEU 57 50.000% * 12.6568% (0.52 1.83 3.90) = 12.657% kept Peak 2203 (4.40, 1.16, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.723, support = 5.74, residual support = 82.2: HA GLN 56 - HB3 LEU 57 10.000% * 40.5970% (0.87 5.47 56.30) = 40.597% kept HA1 GLY 59 - HB3 LEU 57 10.000% * 31.4941% (0.85 4.37 85.81) = 31.494% kept HA LYS+ 58 - HB3 LEU 57 10.000% * 25.3990% (0.35 8.42 127.09) = 25.399% kept HA ASP- 70 - HB3 LEU 57 10.000% * 1.5492% (0.82 0.22 0.02) = 1.549% kept HB THR 42 - HB3 LEU 57 10.000% * 0.3718% (0.57 0.08 0.02) = 0.372% HA VAL 4 - HB3 LEU 57 10.000% * 0.3277% (0.13 0.30 1.02) = 0.328% HA ARG+ 110 - HB3 LEU 57 10.000% * 0.0846% (0.50 0.02 0.02) = 0.085% HA SER 113 - HB3 LEU 57 10.000% * 0.0721% (0.42 0.02 0.02) = 0.072% HA SER 103 - HB3 LEU 57 10.000% * 0.0549% (0.32 0.02 0.02) = 0.055% HA TYR 107 - HB3 LEU 57 10.000% * 0.0496% (0.29 0.02 0.02) = 0.050% Peak 2204 (6.90, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.926, support = 6.03, residual support = 83.1: HN GLY 59 - HB3 LEU 57 50.000% * 96.8417% (0.94 6.21 85.81) = 96.842% kept HD22 ASN 88 - HB3 LEU 57 50.000% * 3.1583% (0.39 0.49 0.02) = 3.158% kept Peak 2205 (6.99, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.463, support = 4.75, residual support = 74.5: T QE PHE 51 - HB3 LEU 57 50.000% * 80.9033% (0.35 10.00 5.45 91.71) = 80.903% kept HD2 HIS 80 - HB3 LEU 57 50.000% * 19.0967% (0.93 1.00 1.81 1.76) = 19.097% kept Peak 2206 (8.60, 1.16, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.918, support = 7.39, residual support = 187.1: O HN LEU 57 - HB3 LEU 57 20.000% * 91.2270% (0.94 10.0 8.01 205.08) = 91.227% kept HN LEU 61 - HB3 LEU 57 20.000% * 4.2047% (0.82 1.0 1.06 0.28) = 4.205% kept HN VAL 82 - HB3 LEU 57 20.000% * 2.7776% (0.53 1.0 1.08 0.25) = 2.778% kept HN GLU- 19 - HB3 LEU 57 20.000% * 1.3407% (0.57 1.0 0.48 0.02) = 1.341% kept HN MET 1 - HB3 LEU 57 20.000% * 0.4500% (0.79 1.0 0.12 0.02) = 0.450% Peak 2207 (9.48, 1.16, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.816, support = 8.19, residual support = 111.0: HN LYS+ 58 - HB3 LEU 57 50.000% * 86.9655% (0.85 9.13 127.09) = 86.966% kept HN THR 10 - HB3 LEU 57 50.000% * 13.0345% (0.61 1.90 3.90) = 13.034% kept Peak 2208 (3.67, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.12, support = 3.26, residual support = 45.8: T HA2 GLY 59 - HG LEU 57 25.000% * 50.0201% (0.12 10.00 4.34 85.81) = 50.020% kept T HA2 GLY 59 - HG3 ARG+ 74 25.000% * 49.9091% (0.12 10.00 2.19 5.78) = 49.909% kept HA VAL 43 - HG LEU 57 25.000% * 0.0354% (0.09 1.00 0.02 0.02) = 0.035% HA VAL 43 - HG3 ARG+ 74 25.000% * 0.0354% (0.09 1.00 0.02 0.02) = 0.035% Peak 2209 (4.38, 0.95, 26.98 ppm): 14 chemical-shift based assignments, quality = 0.101, support = 5.19, residual support = 71.9: HA LYS+ 58 - HG LEU 57 7.143% * 36.5160% (0.17 1.00 8.05 127.09) = 36.516% kept T HA1 GLY 59 - HG LEU 57 7.143% * 23.0920% (0.04 10.00 5.37 85.81) = 23.092% kept T HA1 GLY 59 - HG3 ARG+ 74 7.143% * 23.0408% (0.04 10.00 2.01 5.78) = 23.041% kept HA GLN 56 - HG LEU 57 7.143% * 7.3906% (0.05 1.00 5.74 56.30) = 7.391% kept HA LYS+ 58 - HG3 ARG+ 74 7.143% * 7.2117% (0.17 1.00 1.59 1.86) = 7.212% kept HA GLN 56 - HG3 ARG+ 74 7.143% * 1.0954% (0.05 1.00 0.85 5.47) = 1.095% kept HA ASP- 70 - HG LEU 57 7.143% * 1.0060% (0.14 1.00 0.27 0.02) = 1.006% kept HA VAL 4 - HG LEU 57 7.143% * 0.2647% (0.13 1.00 0.08 1.02) = 0.265% HA ARG+ 110 - HG LEU 57 7.143% * 0.0924% (0.18 1.00 0.02 0.02) = 0.092% HA ARG+ 110 - HG3 ARG+ 74 7.143% * 0.0922% (0.17 1.00 0.02 0.02) = 0.092% HA ASP- 70 - HG3 ARG+ 74 7.143% * 0.0740% (0.14 1.00 0.02 0.02) = 0.074% HA VAL 4 - HG3 ARG+ 74 7.143% * 0.0671% (0.13 1.00 0.02 0.53) = 0.067% HB2 SER 67 - HG LEU 57 7.143% * 0.0286% (0.05 1.00 0.02 0.02) = 0.029% HB2 SER 67 - HG3 ARG+ 74 7.143% * 0.0285% (0.05 1.00 0.02 0.02) = 0.029% Peak 2210 (6.89, 0.95, 26.98 ppm): 6 chemical-shift based assignments, quality = 0.132, support = 6.03, residual support = 59.7: HN GLY 59 - HG LEU 57 16.667% * 59.5515% (0.15 7.77 85.81) = 59.552% kept HN GLY 59 - HG3 ARG+ 74 16.667% * 25.2183% (0.15 3.30 5.78) = 25.218% kept HE22 GLN 56 - HG LEU 57 16.667% * 12.6109% (0.05 4.45 56.30) = 12.611% kept HE22 GLN 56 - HG3 ARG+ 74 16.667% * 1.6825% (0.05 0.60 5.47) = 1.682% kept HD22 ASN 88 - HG LEU 57 16.667% * 0.9086% (0.03 0.64 0.02) = 0.909% HD22 ASN 88 - HG3 ARG+ 74 16.667% * 0.0283% (0.03 0.02 0.02) = 0.028% Peak 2211 (8.59, 0.95, 26.98 ppm): 12 chemical-shift based assignments, quality = 0.133, support = 5.87, residual support = 143.6: HN LEU 57 - HG LEU 57 8.333% * 69.6930% (0.14 7.98 205.08) = 69.693% kept HN LEU 57 - HG3 ARG+ 74 8.333% * 12.1971% (0.14 1.40 4.98) = 12.197% kept HN LEU 61 - HG3 ARG+ 74 8.333% * 5.6846% (0.09 1.07 0.02) = 5.685% kept HN GLU- 19 - HG LEU 57 8.333% * 4.9975% (0.17 0.48 0.02) = 4.997% kept HN LEU 61 - HG LEU 57 8.333% * 4.0197% (0.09 0.76 0.28) = 4.020% kept HN VAL 82 - HG LEU 57 8.333% * 2.4202% (0.04 1.00 0.25) = 2.420% kept HN MET 1 - HG LEU 57 8.333% * 0.5772% (0.08 0.12 0.02) = 0.577% HN GLU- 19 - HG3 ARG+ 74 8.333% * 0.2058% (0.17 0.02 0.02) = 0.206% HN MET 1 - HG3 ARG+ 74 8.333% * 0.0975% (0.08 0.02 0.02) = 0.098% HN VAL 82 - HG3 ARG+ 74 8.333% * 0.0484% (0.04 0.02 0.02) = 0.048% HN GLU- 94 - HG LEU 57 8.333% * 0.0295% (0.02 0.02 0.02) = 0.030% HN GLU- 94 - HG3 ARG+ 74 8.333% * 0.0294% (0.02 0.02 0.02) = 0.029% Peak 2212 (9.47, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.112, support = 7.05, residual support = 84.2: HN LYS+ 58 - HG LEU 57 25.000% * 65.4140% (0.10 9.76 127.09) = 65.414% kept HN THR 10 - HG LEU 57 25.000% * 19.4302% (0.17 1.73 3.90) = 19.430% kept HN LYS+ 58 - HG3 ARG+ 74 25.000% * 14.9323% (0.10 2.23 1.86) = 14.932% kept HN THR 10 - HG3 ARG+ 74 25.000% * 0.2235% (0.17 0.02 0.02) = 0.224% Peak 2213 (3.67, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2214 (4.39, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2215 (6.64, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2216 (6.90, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2217 (6.98, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2218 (7.42, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2219 (8.60, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2220 (9.47, 0.71, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2221 (3.67, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.686, support = 5.87, residual support = 85.7: T HA2 GLY 59 - QD2 LEU 57 50.000% * 99.9292% (0.69 10.00 5.87 85.81) = 99.929% kept HA VAL 43 - QD2 LEU 57 50.000% * 0.0708% (0.49 1.00 0.02 0.02) = 0.071% Peak 2222 (4.38, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.68, support = 8.12, residual support = 103.2: HA LYS+ 58 - QD2 LEU 57 14.286% * 56.3805% (0.98 1.00 9.51 127.09) = 56.380% kept T HA1 GLY 59 - QD2 LEU 57 14.286% * 30.1665% (0.25 10.00 7.12 85.81) = 30.167% kept HA GLN 56 - QD2 LEU 57 14.286% * 10.0274% (0.28 1.00 5.96 56.30) = 10.027% kept HA VAL 4 - QD2 LEU 57 14.286% * 2.1916% (0.73 1.00 0.50 1.02) = 2.192% kept HA ASP- 70 - QD2 LEU 57 14.286% * 1.0759% (0.80 1.00 0.22 0.02) = 1.076% kept HA ARG+ 110 - QD2 LEU 57 14.286% * 0.1207% (1.00 1.00 0.02 0.02) = 0.121% HB2 SER 67 - QD2 LEU 57 14.286% * 0.0373% (0.31 1.00 0.02 0.02) = 0.037% Peak 2223 (4.80, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.997, support = 4.51, residual support = 32.8: HA GLN 49 - QD2 LEU 57 50.000% * 99.9223% (1.00 4.51 32.88) = 99.922% kept HA ASN 12 - QD2 LEU 57 50.000% * 0.0777% (0.18 0.02 0.02) = 0.078% Peak 2224 (5.13, 0.13, 63.22 ppm): 4 chemical-shift based assignments, quality = 0.824, support = 5.79, residual support = 66.7: HA PHE 51 - QD2 LEU 57 25.000% * 72.2519% (0.92 7.21 91.71) = 72.252% kept HA THR 11 - QD2 LEU 57 25.000% * 17.0400% (0.69 2.29 1.22) = 17.040% kept HA MET 46 - QD2 LEU 57 25.000% * 8.6697% (0.38 2.13 2.27) = 8.670% kept HA LEU 7 - QD2 LEU 57 25.000% * 2.0384% (0.38 0.50 0.02) = 2.038% kept Peak 2225 (6.64, 0.13, 63.22 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.2, residual support = 32.9: HE22 GLN 49 - QD2 LEU 57 100.000% *100.0000% (0.98 5.20 32.88) = 100.000% kept Peak 2226 (6.90, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 9.7, residual support = 82.9: HN GLY 59 - QD2 LEU 57 50.000% * 96.6051% (1.00 10.01 85.81) = 96.605% kept HD22 ASN 88 - QD2 LEU 57 50.000% * 3.3949% (0.41 0.86 0.02) = 3.395% kept Peak 2227 (6.98, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.414, support = 5.16, residual support = 59.9: T QE PHE 51 - QD2 LEU 57 50.000% * 64.5882% (0.14 10.00 7.11 91.71) = 64.588% kept HD2 HIS 80 - QD2 LEU 57 50.000% * 35.4118% (0.92 1.00 1.61 1.76) = 35.412% kept Peak 2228 (7.42, 0.13, 63.22 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 3.87, residual support = 30.0: HE21 GLN 49 - QD2 LEU 57 33.333% * 91.1940% (0.95 4.20 32.88) = 91.194% kept HN MET 26 - QD2 LEU 57 33.333% * 8.3512% (0.90 0.41 0.02) = 8.351% kept HZ2 TRP 117 - QD2 LEU 57 33.333% * 0.4547% (0.99 0.02 0.02) = 0.455% Peak 2229 (8.38, 0.13, 63.22 ppm): 6 chemical-shift based assignments, quality = 0.868, support = 3.79, residual support = 5.52: HN LEU 50 - QD2 LEU 57 16.667% * 73.2599% (0.95 4.72 7.25) = 73.260% kept HN THR 11 - QD2 LEU 57 16.667% * 10.4108% (0.28 2.28 1.22) = 10.411% kept HN VAL 4 - QD2 LEU 57 16.667% * 8.4275% (1.00 0.52 1.02) = 8.428% kept HN ASP- 104 - QD2 LEU 57 16.667% * 7.7082% (0.80 0.59 0.02) = 7.708% kept HN GLU- 98 - QD2 LEU 57 16.667% * 0.1119% (0.34 0.02 0.02) = 0.112% HN ARG+ 110 - QD2 LEU 57 16.667% * 0.0818% (0.25 0.02 0.02) = 0.082% Peak 2230 (8.60, 0.13, 63.22 ppm): 5 chemical-shift based assignments, quality = 0.925, support = 6.15, residual support = 147.1: HN LEU 57 - QD2 LEU 57 20.000% * 71.7160% (1.00 7.92 205.08) = 71.716% kept HN LEU 61 - QD2 LEU 57 20.000% * 16.6885% (0.87 2.13 0.28) = 16.689% kept HN VAL 82 - QD2 LEU 57 20.000% * 5.5059% (0.57 1.07 0.25) = 5.506% kept HN GLU- 19 - QD2 LEU 57 20.000% * 5.1967% (0.61 0.95 0.02) = 5.197% kept HN MET 1 - QD2 LEU 57 20.000% * 0.8928% (0.84 0.12 0.02) = 0.893% Peak 2231 (9.47, 0.13, 63.22 ppm): 2 chemical-shift based assignments, quality = 0.69, support = 8.18, residual support = 86.8: HN LYS+ 58 - QD2 LEU 57 50.000% * 67.2841% (0.57 10.65 127.09) = 67.284% kept HN THR 10 - QD2 LEU 57 50.000% * 32.7159% (0.95 3.10 3.90) = 32.716% kept Peak 2232 (1.86, 0.13, 63.22 ppm): 13 chemical-shift based assignments, quality = 0.844, support = 6.48, residual support = 87.8: HB2 LYS+ 58 - QD2 LEU 57 7.692% * 60.1887% (1.00 8.01 127.09) = 60.189% kept QB GLU- 60 - QD2 LEU 57 7.692% * 24.4661% (0.87 3.75 8.25) = 24.466% kept HB2 LEU 50 - QD2 LEU 57 7.692% * 7.7159% (0.28 3.69 7.25) = 7.716% kept HB3 LYS+ 58 - QD2 LEU 57 7.692% * 6.8798% (0.14 6.63 127.09) = 6.880% kept HG3 PRO 17 - QD2 LEU 57 7.692% * 0.1306% (0.87 0.02 0.02) = 0.131% QB LYS+ 32 - QD2 LEU 57 7.692% * 0.1257% (0.84 0.02 0.02) = 0.126% HB VAL 82 - QD2 LEU 57 7.692% * 0.1257% (0.84 0.02 0.25) = 0.126% HB2 LYS+ 69 - QD2 LEU 57 7.692% * 0.1257% (0.84 0.02 0.02) = 0.126% QB GLU- 98 - QD2 LEU 57 7.692% * 0.0792% (0.53 0.02 0.02) = 0.079% HB VAL 39 - QD2 LEU 57 7.692% * 0.0565% (0.38 0.02 0.02) = 0.056% QB GLU- 89 - QD2 LEU 57 7.692% * 0.0465% (0.31 0.02 0.02) = 0.046% QB GLU- 101 - QD2 LEU 57 7.692% * 0.0298% (0.20 0.02 0.02) = 0.030% HG2 LYS+ 32 - QD2 LEU 57 7.692% * 0.0298% (0.20 0.02 0.02) = 0.030% Peak 2233 (2.02, 0.13, 63.22 ppm): 14 chemical-shift based assignments, quality = 0.719, support = 3.23, residual support = 16.1: HG3 GLU- 60 - QD2 LEU 57 7.143% * 47.5166% (0.92 3.14 8.25) = 47.517% kept HG3 GLN 49 - QD2 LEU 57 7.143% * 36.4011% (0.49 4.57 32.88) = 36.401% kept HG3 MET 46 - QD2 LEU 57 7.143% * 8.2952% (0.76 0.66 2.27) = 8.295% kept HB ILE 9 - QD2 LEU 57 7.143% * 3.3222% (0.53 0.39 0.02) = 3.322% kept HB ILE 79 - QD2 LEU 57 7.143% * 2.2788% (0.98 0.14 0.02) = 2.279% kept HB2 GLU- 19 - QD2 LEU 57 7.143% * 0.3619% (0.28 0.08 0.02) = 0.362% QB LYS+ 99 - QD2 LEU 57 7.143% * 0.3210% (0.98 0.02 0.02) = 0.321% HB VAL 114 - QD2 LEU 57 7.143% * 0.3098% (0.95 0.02 0.02) = 0.310% QB MET 18 - QD2 LEU 57 7.143% * 0.2937% (0.90 0.02 0.02) = 0.294% HB VAL 97 - QD2 LEU 57 7.143% * 0.2503% (0.76 0.02 0.02) = 0.250% HB3 LYS+ 34 - QD2 LEU 57 7.143% * 0.2250% (0.69 0.02 0.18) = 0.225% QG MET 96 - QD2 LEU 57 7.143% * 0.2250% (0.69 0.02 0.02) = 0.225% QG MET 102 - QD2 LEU 57 7.143% * 0.1346% (0.41 0.02 0.02) = 0.135% HB3 MET 26 - QD2 LEU 57 7.143% * 0.0648% (0.20 0.02 0.02) = 0.065% Peak 2234 (2.24, 0.13, 63.22 ppm): 7 chemical-shift based assignments, quality = 0.636, support = 3.07, residual support = 22.9: HG2 GLN 49 - QD2 LEU 57 14.286% * 49.3641% (0.61 4.12 32.88) = 49.364% kept HG2 MET 46 - QD2 LEU 57 14.286% * 28.0201% (1.00 1.42 2.27) = 28.020% kept HB2 GLN 49 - QD2 LEU 57 14.286% * 18.2917% (0.28 3.33 32.88) = 18.292% kept HB VAL 84 - QD2 LEU 57 14.286% * 3.0407% (0.20 0.78 0.02) = 3.041% kept HG2 PRO 23 - QD2 LEU 57 14.286% * 0.8491% (0.38 0.11 0.02) = 0.849% QG GLU- 94 - QD2 LEU 57 14.286% * 0.3733% (0.95 0.02 0.02) = 0.373% HB3 TYR 22 - QD2 LEU 57 14.286% * 0.0609% (0.15 0.02 0.02) = 0.061% Peak 2235 (0.36, 0.95, 26.98 ppm): 4 chemical-shift based assignments, quality = 0.14, support = 4.71, residual support = 136.5: O T HB3 ARG+ 74 - HG3 ARG+ 74 25.000% * 76.0082% (0.14 10.0 10.00 6.00 178.05) = 76.008% kept T HB3 ARG+ 74 - HG LEU 57 25.000% * 23.9444% (0.14 1.0 10.00 0.63 4.98) = 23.944% kept QD2 LEU 31 - HG LEU 57 25.000% * 0.0237% (0.04 1.0 1.00 0.02 0.02) = 0.024% QD2 LEU 31 - HG3 ARG+ 74 25.000% * 0.0237% (0.04 1.0 1.00 0.02 0.02) = 0.024% Peak 2236 (1.57, 0.95, 26.98 ppm): 24 chemical-shift based assignments, quality = 0.1, support = 4.59, residual support = 108.4: O T HB2 LEU 57 - HG LEU 57 4.167% * 34.7663% (0.09 10.0 10.00 7.27 205.08) = 34.766% kept T HB2 LEU 57 - HG3 ARG+ 74 4.167% * 22.0273% (0.09 1.0 10.00 1.27 4.98) = 22.027% kept QD LYS+ 58 - HG LEU 57 4.167% * 14.8567% (0.12 1.0 1.00 6.06 127.09) = 14.857% kept HB3 LYS+ 58 - HG LEU 57 4.167% * 13.2412% (0.12 1.0 1.00 5.30 127.09) = 13.241% kept QG2 THR 10 - HG LEU 57 4.167% * 4.2662% (0.14 1.0 1.00 1.46 3.90) = 4.266% kept HB3 LYS+ 58 - HG3 ARG+ 74 4.167% * 3.6183% (0.12 1.0 1.00 1.45 1.86) = 3.618% kept QD LYS+ 58 - HG3 ARG+ 74 4.167% * 3.2553% (0.12 1.0 1.00 1.33 1.86) = 3.255% kept HG2 ARG+ 47 - HG LEU 57 4.167% * 2.5233% (0.11 1.0 1.00 1.09 0.21) = 2.523% kept QG2 THR 10 - HG3 ARG+ 74 4.167% * 0.8797% (0.14 1.0 1.00 0.30 0.02) = 0.880% QD LYS+ 69 - HG LEU 57 4.167% * 0.0659% (0.16 1.0 1.00 0.02 0.02) = 0.066% QD LYS+ 69 - HG3 ARG+ 74 4.167% * 0.0658% (0.16 1.0 1.00 0.02 0.02) = 0.066% HG3 LYS+ 34 - HG LEU 57 4.167% * 0.0620% (0.15 1.0 1.00 0.02 0.18) = 0.062% HG3 LYS+ 34 - HG3 ARG+ 74 4.167% * 0.0618% (0.15 1.0 1.00 0.02 0.02) = 0.062% HG2 ARG+ 47 - HG3 ARG+ 74 4.167% * 0.0461% (0.11 1.0 1.00 0.02 0.02) = 0.046% QB ARG+ 115 - HG LEU 57 4.167% * 0.0404% (0.10 1.0 1.00 0.02 0.02) = 0.040% QB ARG+ 115 - HG3 ARG+ 74 4.167% * 0.0403% (0.10 1.0 1.00 0.02 0.02) = 0.040% HB3 LYS+ 69 - HG LEU 57 4.167% * 0.0320% (0.08 1.0 1.00 0.02 0.02) = 0.032% HB3 LYS+ 69 - HG3 ARG+ 74 4.167% * 0.0320% (0.08 1.0 1.00 0.02 0.02) = 0.032% HD3 LYS+ 20 - HG LEU 57 4.167% * 0.0244% (0.06 1.0 1.00 0.02 0.02) = 0.024% HG LEU 61 - HG LEU 57 4.167% * 0.0244% (0.06 1.0 1.00 0.02 0.28) = 0.024% HD3 LYS+ 20 - HG3 ARG+ 74 4.167% * 0.0243% (0.06 1.0 1.00 0.02 0.02) = 0.024% HG LEU 61 - HG3 ARG+ 74 4.167% * 0.0243% (0.06 1.0 1.00 0.02 0.02) = 0.024% HB3 GLN 49 - HG LEU 57 4.167% * 0.0110% (0.03 1.0 1.00 0.02 32.88) = 0.011% HB3 GLN 49 - HG3 ARG+ 74 4.167% * 0.0110% (0.03 1.0 1.00 0.02 0.02) = 0.011% Peak 2237 (2.91, 0.95, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.171, support = 4.4, residual support = 125.5: O T HD3 ARG+ 74 - HG3 ARG+ 74 6.250% * 69.6783% (0.17 10.0 10.00 5.95 178.05) = 69.678% kept T HD3 ARG+ 74 - HG LEU 57 6.250% * 29.5878% (0.17 1.0 10.00 0.85 4.98) = 29.588% kept HB2 ASP- 54 - HG LEU 57 6.250% * 0.0674% (0.17 1.0 1.00 0.02 0.02) = 0.067% HB2 ASP- 54 - HG3 ARG+ 74 6.250% * 0.0672% (0.17 1.0 1.00 0.02 0.02) = 0.067% HE3 LYS+ 33 - HG LEU 57 6.250% * 0.0658% (0.16 1.0 1.00 0.02 0.02) = 0.066% HE3 LYS+ 33 - HG3 ARG+ 74 6.250% * 0.0656% (0.16 1.0 1.00 0.02 0.02) = 0.066% HB2 ASP- 63 - HG LEU 57 6.250% * 0.0570% (0.14 1.0 1.00 0.02 0.02) = 0.057% HB2 ASP- 30 - HG LEU 57 6.250% * 0.0570% (0.14 1.0 1.00 0.02 0.02) = 0.057% HB2 ASP- 70 - HG LEU 57 6.250% * 0.0570% (0.14 1.0 1.00 0.02 0.02) = 0.057% HB2 ASP- 70 - HG3 ARG+ 74 6.250% * 0.0569% (0.14 1.0 1.00 0.02 0.02) = 0.057% HB2 ASP- 30 - HG3 ARG+ 74 6.250% * 0.0569% (0.14 1.0 1.00 0.02 0.02) = 0.057% HB2 ASP- 63 - HG3 ARG+ 74 6.250% * 0.0569% (0.14 1.0 1.00 0.02 0.02) = 0.057% HB3 PHE 16 - HG LEU 57 6.250% * 0.0489% (0.12 1.0 1.00 0.02 0.02) = 0.049% HB3 PHE 16 - HG3 ARG+ 74 6.250% * 0.0488% (0.12 1.0 1.00 0.02 0.02) = 0.049% HB3 TYR 100 - HG LEU 57 6.250% * 0.0141% (0.03 1.0 1.00 0.02 0.02) = 0.014% HB3 TYR 100 - HG3 ARG+ 74 6.250% * 0.0141% (0.03 1.0 1.00 0.02 0.02) = 0.014% Peak 2238 (3.33, 0.95, 26.98 ppm): 8 chemical-shift based assignments, quality = 0.146, support = 4.74, residual support = 149.1: O T HA ARG+ 74 - HG3 ARG+ 74 12.500% * 48.0287% (0.17 10.0 10.00 5.91 178.05) = 48.029% kept O T HD2 ARG+ 74 - HG3 ARG+ 74 12.500% * 34.8760% (0.12 10.0 10.00 5.26 178.05) = 34.876% kept T HA ARG+ 74 - HG LEU 57 12.500% * 8.0951% (0.17 1.0 10.00 0.34 4.98) = 8.095% kept T HD2 ARG+ 74 - HG LEU 57 12.500% * 7.6016% (0.12 1.0 10.00 0.43 4.98) = 7.602% kept QB TYR 77 - HG3 ARG+ 74 12.500% * 1.3370% (0.13 1.0 1.00 0.69 49.73) = 1.337% kept QB TYR 77 - HG LEU 57 12.500% * 0.0389% (0.13 1.0 1.00 0.02 0.19) = 0.039% HB2 HIS 80 - HG LEU 57 12.500% * 0.0113% (0.04 1.0 1.00 0.02 1.76) = 0.011% HB2 HIS 80 - HG3 ARG+ 74 12.500% * 0.0113% (0.04 1.0 1.00 0.02 0.10) = 0.011% Peak 2239 (1.86, 4.38, 55.13 ppm): 13 chemical-shift based assignments, quality = 0.61, support = 7.81, residual support = 167.9: O T HB2 LYS+ 58 - HA LYS+ 58 7.692% * 81.2839% (0.69 10.0 10.00 8.57 180.10) = 81.284% kept O HB3 LYS+ 58 - HA LYS+ 58 7.692% * 11.8844% (0.10 10.0 1.00 6.59 180.10) = 11.884% kept QB GLU- 60 - HA LYS+ 58 7.692% * 3.4734% (0.56 1.0 1.00 1.05 2.03) = 3.473% kept QB LYS+ 32 - HA LYS+ 58 7.692% * 2.9988% (0.63 1.0 1.00 0.81 0.70) = 2.999% kept HG3 PRO 17 - HA LYS+ 58 7.692% * 0.0766% (0.65 1.0 1.00 0.02 0.02) = 0.077% HB VAL 82 - HA LYS+ 58 7.692% * 0.0744% (0.63 1.0 1.00 0.02 0.47) = 0.074% HB2 LYS+ 69 - HA LYS+ 58 7.692% * 0.0634% (0.54 1.0 1.00 0.02 0.02) = 0.063% QB GLU- 98 - HA LYS+ 58 7.692% * 0.0372% (0.32 1.0 1.00 0.02 0.02) = 0.037% HB2 LEU 50 - HA LYS+ 58 7.692% * 0.0283% (0.24 1.0 1.00 0.02 0.89) = 0.028% HB VAL 39 - HA LYS+ 58 7.692% * 0.0256% (0.22 1.0 1.00 0.02 0.02) = 0.026% QB GLU- 89 - HA LYS+ 58 7.692% * 0.0207% (0.18 1.0 1.00 0.02 0.02) = 0.021% HG2 LYS+ 32 - HA LYS+ 58 7.692% * 0.0207% (0.18 1.0 1.00 0.02 0.70) = 0.021% QB GLU- 101 - HA LYS+ 58 7.692% * 0.0128% (0.11 1.0 1.00 0.02 0.02) = 0.013% Peak 2240 (1.44, 4.38, 55.13 ppm): 8 chemical-shift based assignments, quality = 0.316, support = 6.48, residual support = 152.4: O T HG2 LYS+ 58 - HA LYS+ 58 12.500% * 84.5849% (0.26 10.0 10.00 7.56 180.10) = 84.585% kept QG2 THR 10 - HA LYS+ 58 12.500% * 9.4130% (0.70 1.0 1.00 0.84 0.86) = 9.413% kept HG13 ILE 9 - HA LYS+ 58 12.500% * 3.7921% (0.70 1.0 1.00 0.34 0.02) = 3.792% kept HG2 LYS+ 66 - HA LYS+ 58 12.500% * 0.9518% (0.20 1.0 1.00 0.30 0.54) = 0.952% HG3 LYS+ 66 - HA LYS+ 58 12.500% * 0.8508% (0.18 1.0 1.00 0.30 0.54) = 0.851% HG2 ARG+ 78 - HA LYS+ 58 12.500% * 0.2209% (0.69 1.0 1.00 0.02 0.02) = 0.221% QB ALA 13 - HA LYS+ 58 12.500% * 0.1097% (0.34 1.0 1.00 0.02 0.02) = 0.110% HG12 ILE 79 - HA LYS+ 58 12.500% * 0.0769% (0.24 1.0 1.00 0.02 0.02) = 0.077% Peak 2241 (1.58, 4.38, 55.13 ppm): 12 chemical-shift based assignments, quality = 0.623, support = 6.51, residual support = 140.3: T QD LYS+ 58 - HA LYS+ 58 8.333% * 32.4830% (0.69 1.0 10.00 8.22 180.10) = 32.483% kept T HB2 LEU 57 - HA LYS+ 58 8.333% * 28.7458% (0.61 1.0 10.00 7.31 127.09) = 28.746% kept O HB3 LYS+ 58 - HA LYS+ 58 8.333% * 25.0147% (0.53 10.0 1.00 6.59 180.10) = 25.015% kept T HG2 ARG+ 47 - HA LYS+ 58 8.333% * 9.9670% (0.68 1.0 10.00 0.62 1.84) = 9.967% kept HG3 LYS+ 34 - HA LYS+ 58 8.333% * 1.5175% (0.70 1.0 1.00 0.92 0.65) = 1.518% kept QB ARG+ 115 - HA LYS+ 58 8.333% * 1.1117% (0.65 1.0 1.00 0.73 0.02) = 1.112% kept QG2 THR 10 - HA LYS+ 58 8.333% * 1.1013% (0.56 1.0 1.00 0.84 0.86) = 1.101% kept QD LYS+ 69 - HA LYS+ 58 8.333% * 0.0188% (0.40 1.0 1.00 0.02 0.02) = 0.019% HB3 GLN 49 - HA LYS+ 58 8.333% * 0.0149% (0.32 1.0 1.00 0.02 2.00) = 0.015% QD LYS+ 66 - HA LYS+ 58 8.333% * 0.0136% (0.29 1.0 1.00 0.02 0.54) = 0.014% HB3 LEU 37 - HA LYS+ 58 8.333% * 0.0066% (0.14 1.0 1.00 0.02 0.02) = 0.007% HB3 LYS+ 69 - HA LYS+ 58 8.333% * 0.0051% (0.11 1.0 1.00 0.02 0.02) = 0.005% Peak 2242 (1.86, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2243 (0.86, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2244 (1.44, 1.86, 31.84 ppm): 8 chemical-shift based assignments, quality = 0.369, support = 4.93, residual support = 150.4: O HG2 LYS+ 58 - HB2 LYS+ 58 12.500% * 83.4611% (0.30 10.0 5.78 180.10) = 83.461% kept QG2 THR 10 - HB2 LYS+ 58 12.500% * 9.0710% (0.81 1.0 0.82 0.86) = 9.071% kept HG13 ILE 9 - HB2 LYS+ 58 12.500% * 3.7524% (0.81 1.0 0.34 0.02) = 3.752% kept QB ALA 13 - HB2 LYS+ 58 12.500% * 2.9330% (0.39 1.0 0.54 0.02) = 2.933% kept HG2 LYS+ 66 - HB2 LYS+ 58 12.500% * 0.2580% (0.23 1.0 0.08 0.54) = 0.258% HG3 LYS+ 66 - HB2 LYS+ 58 12.500% * 0.2306% (0.20 1.0 0.08 0.54) = 0.231% HG2 ARG+ 78 - HB2 LYS+ 58 12.500% * 0.2180% (0.79 1.0 0.02 0.02) = 0.218% HG12 ILE 79 - HB2 LYS+ 58 12.500% * 0.0759% (0.28 1.0 0.02 0.02) = 0.076% Peak 2245 (4.38, 1.86, 31.84 ppm): 7 chemical-shift based assignments, quality = 0.65, support = 7.76, residual support = 152.4: O T HA LYS+ 58 - HB2 LYS+ 58 14.286% * 76.8457% (0.78 10.0 10.00 8.57 180.10) = 76.846% kept T HA1 GLY 59 - HB2 LYS+ 58 14.286% * 22.1393% (0.23 1.0 10.00 5.31 63.17) = 22.139% kept HA VAL 4 - HB2 LYS+ 58 14.286% * 0.8221% (0.56 1.0 1.00 0.30 1.11) = 0.822% HA ARG+ 110 - HB2 LYS+ 58 14.286% * 0.0796% (0.81 1.0 1.00 0.02 0.02) = 0.080% HA ASP- 70 - HB2 LYS+ 58 14.286% * 0.0665% (0.68 1.0 1.00 0.02 1.03) = 0.067% HA GLN 56 - HB2 LYS+ 58 14.286% * 0.0246% (0.25 1.0 1.00 0.02 3.35) = 0.025% HB2 SER 67 - HB2 LYS+ 58 14.286% * 0.0221% (0.23 1.0 1.00 0.02 0.68) = 0.022% Peak 2246 (4.38, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2247 (4.38, 1.42, 23.75 ppm): 8 chemical-shift based assignments, quality = 0.903, support = 7.07, residual support = 167.2: O T HA LYS+ 58 - HG2 LYS+ 58 12.500% * 92.0237% (0.94 10.0 10.00 7.56 180.10) = 92.024% kept HA ASP- 70 - HG2 LYS+ 58 12.500% * 3.3714% (0.61 1.0 1.00 1.13 1.03) = 3.371% kept HA1 GLY 59 - HG2 LYS+ 58 12.500% * 2.2306% (0.15 1.0 1.00 3.14 63.17) = 2.231% kept HA ARG+ 110 - HG2 LYS+ 58 12.500% * 1.1157% (0.90 1.0 1.00 0.26 0.02) = 1.116% kept HA VAL 4 - HG2 LYS+ 58 12.500% * 0.9957% (0.82 1.0 1.00 0.25 1.11) = 0.996% T HA ALA 65 - HG2 LYS+ 58 12.500% * 0.2053% (0.21 1.0 10.00 0.02 0.02) = 0.205% HB2 SER 67 - HG2 LYS+ 58 12.500% * 0.0413% (0.42 1.0 1.00 0.02 0.68) = 0.041% HA GLN 56 - HG2 LYS+ 58 12.500% * 0.0162% (0.17 1.0 1.00 0.02 3.35) = 0.016% Peak 2248 (1.57, 1.33, 23.75 ppm): 13 chemical-shift based assignments, quality = 0.658, support = 4.83, residual support = 149.1: O T QD LYS+ 58 - HG3 LYS+ 58 7.692% * 38.8442% (0.69 10.0 10.00 6.02 180.10) = 38.844% kept O HB3 LYS+ 58 - HG3 LYS+ 58 7.692% * 37.7000% (0.67 10.0 1.00 4.93 180.10) = 37.700% kept T HG2 ARG+ 47 - HG3 LYS+ 58 7.692% * 12.9668% (0.65 1.0 10.00 0.71 1.84) = 12.967% kept HB2 LEU 57 - HG3 LYS+ 58 7.692% * 8.6602% (0.50 1.0 1.00 6.15 127.09) = 8.660% kept QG2 THR 10 - HG3 LYS+ 58 7.692% * 1.4791% (0.77 1.0 1.00 0.68 0.86) = 1.479% kept T HD3 LYS+ 20 - HG3 LYS+ 58 7.692% * 0.1651% (0.29 1.0 10.00 0.02 0.50) = 0.165% QD LYS+ 69 - HG3 LYS+ 58 7.692% * 0.0480% (0.85 1.0 1.00 0.02 0.02) = 0.048% HG3 LYS+ 34 - HG3 LYS+ 58 7.692% * 0.0480% (0.85 1.0 1.00 0.02 0.65) = 0.048% QB ARG+ 115 - HG3 LYS+ 58 7.692% * 0.0324% (0.57 1.0 1.00 0.02 0.02) = 0.032% HB3 LYS+ 69 - HG3 LYS+ 58 7.692% * 0.0220% (0.39 1.0 1.00 0.02 0.02) = 0.022% HG LEU 61 - HG3 LYS+ 58 7.692% * 0.0165% (0.29 1.0 1.00 0.02 0.14) = 0.017% HB3 GLN 49 - HG3 LYS+ 58 7.692% * 0.0094% (0.17 1.0 1.00 0.02 2.00) = 0.009% QD LYS+ 66 - HG3 LYS+ 58 7.692% * 0.0083% (0.15 1.0 1.00 0.02 0.54) = 0.008% Peak 2249 (1.86, 1.33, 23.75 ppm): 11 chemical-shift based assignments, quality = 0.927, support = 7.22, residual support = 168.2: O HB2 LYS+ 58 - HG3 LYS+ 58 9.091% * 93.3343% (0.94 10.0 7.68 180.10) = 93.334% kept QB GLU- 60 - HG3 LYS+ 58 9.091% * 3.7590% (0.90 1.0 0.84 2.03) = 3.759% kept HB VAL 82 - HG3 LYS+ 58 9.091% * 2.4892% (0.69 1.0 0.73 0.47) = 2.489% kept HB2 LYS+ 69 - HG3 LYS+ 58 9.091% * 0.0869% (0.87 1.0 0.02 0.02) = 0.087% HG3 PRO 17 - HG3 LYS+ 58 9.091% * 0.0720% (0.72 1.0 0.02 0.02) = 0.072% QB LYS+ 32 - HG3 LYS+ 58 9.091% * 0.0684% (0.69 1.0 0.02 0.70) = 0.068% QB GLU- 98 - HG3 LYS+ 58 9.091% * 0.0609% (0.61 1.0 0.02 0.02) = 0.061% HB VAL 39 - HG3 LYS+ 58 9.091% * 0.0458% (0.46 1.0 0.02 0.02) = 0.046% QB GLU- 89 - HG3 LYS+ 58 9.091% * 0.0387% (0.39 1.0 0.02 0.02) = 0.039% QB GLU- 101 - HG3 LYS+ 58 9.091% * 0.0262% (0.26 1.0 0.02 0.02) = 0.026% HB2 LEU 50 - HG3 LYS+ 58 9.091% * 0.0186% (0.19 1.0 0.02 0.89) = 0.019% Peak 2250 (2.94, 1.33, 23.75 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 3.86, residual support = 169.1: O HE3 LYS+ 58 - HG3 LYS+ 58 9.091% * 92.8143% (0.93 10.0 4.05 180.10) = 92.814% kept HB2 PHE 51 - HG3 LYS+ 58 9.091% * 6.6684% (0.93 1.0 1.44 28.88) = 6.668% kept HE2 LYS+ 33 - HG3 LYS+ 58 9.091% * 0.0928% (0.93 1.0 0.02 2.00) = 0.093% HD3 LYS+ 33 - HG3 LYS+ 58 9.091% * 0.0928% (0.93 1.0 0.02 2.00) = 0.093% HB3 TYR 107 - HG3 LYS+ 58 9.091% * 0.0914% (0.91 1.0 0.02 0.02) = 0.091% HG2 MET 26 - HG3 LYS+ 58 9.091% * 0.0791% (0.79 1.0 0.02 0.20) = 0.079% HB2 ASP- 55 - HG3 LYS+ 58 9.091% * 0.0688% (0.69 1.0 0.02 0.02) = 0.069% HB3 PHE 16 - HG3 LYS+ 58 9.091% * 0.0292% (0.29 1.0 0.02 0.02) = 0.029% HB2 ASP- 30 - HG3 LYS+ 58 9.091% * 0.0211% (0.21 1.0 0.02 0.53) = 0.021% HB2 ASP- 70 - HG3 LYS+ 58 9.091% * 0.0211% (0.21 1.0 0.02 1.03) = 0.021% HB2 ASP- 63 - HG3 LYS+ 58 9.091% * 0.0211% (0.21 1.0 0.02 0.02) = 0.021% Peak 2251 (2.98, 1.33, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.549, support = 0.812, residual support = 25.0: T HB2 ASP- 52 - HG3 LYS+ 58 11.111% * 93.6403% (0.57 10.00 0.81 25.47) = 93.640% kept HB2 PHE 51 - HG3 LYS+ 58 11.111% * 3.7063% (0.13 1.00 1.44 28.88) = 3.706% kept T HD3 ARG+ 47 - HG3 LYS+ 58 11.111% * 1.5671% (0.39 10.00 0.02 1.84) = 1.567% kept HB3 PHE 91 - HG3 LYS+ 58 11.111% * 0.3778% (0.94 1.00 0.02 0.86) = 0.378% HE3 LYS+ 32 - HG3 LYS+ 58 11.111% * 0.3418% (0.85 1.00 0.02 0.70) = 0.342% HB2 ASP- 55 - HG3 LYS+ 58 11.111% * 0.1431% (0.36 1.00 0.02 0.02) = 0.143% HG2 MET 26 - HG3 LYS+ 58 11.111% * 0.1060% (0.26 1.00 0.02 0.20) = 0.106% HB3 TYR 107 - HG3 LYS+ 58 11.111% * 0.0588% (0.15 1.00 0.02 0.02) = 0.059% HB2 TYR 100 - HG3 LYS+ 58 11.111% * 0.0588% (0.15 1.00 0.02 0.02) = 0.059% Peak 2252 (4.38, 1.33, 23.75 ppm): 8 chemical-shift based assignments, quality = 0.911, support = 8.06, residual support = 170.3: O HA LYS+ 58 - HG3 LYS+ 58 12.500% * 93.3429% (0.94 10.0 8.44 180.10) = 93.343% kept HA1 GLY 59 - HG3 LYS+ 58 12.500% * 3.4834% (0.15 1.0 4.83 63.17) = 3.483% kept HA ARG+ 110 - HG3 LYS+ 58 12.500% * 1.0842% (0.90 1.0 0.25 0.02) = 1.084% kept HA VAL 4 - HG3 LYS+ 58 12.500% * 1.0100% (0.82 1.0 0.25 1.11) = 1.010% kept HA ASP- 70 - HG3 LYS+ 58 12.500% * 1.0003% (0.61 1.0 0.33 1.03) = 1.000% kept HB2 SER 67 - HG3 LYS+ 58 12.500% * 0.0419% (0.42 1.0 0.02 0.68) = 0.042% HA ALA 65 - HG3 LYS+ 58 12.500% * 0.0208% (0.21 1.0 0.02 0.02) = 0.021% HA GLN 56 - HG3 LYS+ 58 12.500% * 0.0164% (0.17 1.0 0.02 3.35) = 0.016% Peak 2253 (4.37, 1.58, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.833, support = 5.91, residual support = 125.1: T HA LYS+ 58 - QD LYS+ 58 8.333% * 69.2002% (0.87 10.00 8.22 180.10) = 69.200% kept T HA LYS+ 58 - HG2 ARG+ 47 8.333% * 19.3735% (0.79 10.00 0.62 1.84) = 19.373% kept HA VAL 4 - QD LYS+ 58 8.333% * 2.7003% (0.89 1.00 0.76 1.11) = 2.700% kept HA VAL 4 - HG2 ARG+ 47 8.333% * 2.3622% (0.80 1.00 0.74 0.02) = 2.362% kept HA ASP- 70 - HG2 ARG+ 47 8.333% * 2.1575% (0.40 1.00 1.35 1.52) = 2.157% kept HA ASP- 70 - QD LYS+ 58 8.333% * 1.7830% (0.45 1.00 1.00 1.03) = 1.783% kept HA ARG+ 110 - QD LYS+ 58 8.333% * 1.1600% (0.77 1.00 0.38 0.02) = 1.160% kept HB2 SER 67 - QD LYS+ 58 8.333% * 1.1212% (0.56 1.00 0.51 0.68) = 1.121% kept HA ARG+ 110 - HG2 ARG+ 47 8.333% * 0.0549% (0.69 1.00 0.02 0.02) = 0.055% HB2 SER 67 - HG2 ARG+ 47 8.333% * 0.0399% (0.50 1.00 0.02 0.02) = 0.040% HA ALA 65 - QD LYS+ 58 8.333% * 0.0250% (0.32 1.00 0.02 0.02) = 0.025% HA ALA 65 - HG2 ARG+ 47 8.333% * 0.0224% (0.28 1.00 0.02 0.02) = 0.022% Peak 2254 (4.37, 2.94, 41.54 ppm): 8 chemical-shift based assignments, quality = 0.351, support = 5.37, residual support = 170.7: T HA LYS+ 58 - HE3 LYS+ 58 12.500% * 94.7722% (0.36 10.00 5.64 180.10) = 94.772% kept HB2 SER 67 - HE3 LYS+ 58 12.500% * 3.1576% (0.36 1.00 0.67 0.68) = 3.158% kept HA ALA 65 - HE3 LYS+ 58 12.500% * 1.4686% (0.23 1.00 0.47 0.02) = 1.469% kept T HA ASP- 70 - HE3 LYS+ 58 12.500% * 0.3653% (0.14 10.00 0.02 1.03) = 0.365% HA VAL 4 - HE3 LYS+ 58 12.500% * 0.1181% (0.44 1.00 0.02 1.11) = 0.118% HA ARG+ 110 - HE3 LYS+ 58 12.500% * 0.0766% (0.29 1.00 0.02 0.02) = 0.077% HA ASN 29 - HE3 LYS+ 58 12.500% * 0.0234% (0.09 1.00 0.02 0.02) = 0.023% HA LYS+ 66 - HE3 LYS+ 58 12.500% * 0.0183% (0.07 1.00 0.02 0.54) = 0.018% Peak 2255 (4.37, 3.02, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.399, support = 6.04, residual support = 167.6: T HA LYS+ 58 - HE2 LYS+ 58 8.333% * 92.3925% (0.42 10.00 6.47 180.10) = 92.393% kept T HA LYS+ 58 - HB2 ASP- 52 8.333% * 4.6627% (0.04 10.00 1.12 25.47) = 4.663% kept HA VAL 4 - HE2 LYS+ 58 8.333% * 1.6422% (0.43 1.00 0.35 1.11) = 1.642% kept HA ASP- 70 - HE2 LYS+ 58 8.333% * 1.0999% (0.22 1.00 0.46 1.03) = 1.100% kept HA ARG+ 110 - HE2 LYS+ 58 8.333% * 0.0816% (0.37 1.00 0.02 0.02) = 0.082% HB2 SER 67 - HE2 LYS+ 58 8.333% * 0.0592% (0.27 1.00 0.02 0.68) = 0.059% HA ALA 65 - HE2 LYS+ 58 8.333% * 0.0333% (0.15 1.00 0.02 0.02) = 0.033% HA VAL 4 - HB2 ASP- 52 8.333% * 0.0085% (0.04 1.00 0.02 0.25) = 0.009% HA ARG+ 110 - HB2 ASP- 52 8.333% * 0.0074% (0.03 1.00 0.02 0.02) = 0.007% HB2 SER 67 - HB2 ASP- 52 8.333% * 0.0054% (0.02 1.00 0.02 0.02) = 0.005% HA ASP- 70 - HB2 ASP- 52 8.333% * 0.0043% (0.02 1.00 0.02 0.02) = 0.004% HA ALA 65 - HB2 ASP- 52 8.333% * 0.0030% (0.01 1.00 0.02 0.02) = 0.003% Peak 2256 (3.02, 2.94, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.439, support = 3.22, residual support = 180.0: O T HE2 LYS+ 58 - HE3 LYS+ 58 33.333% * 99.9310% (0.44 10.0 10.00 3.22 180.10) = 99.931% kept HB2 TYR 100 - HE3 LYS+ 58 33.333% * 0.0491% (0.22 1.0 1.00 0.02 0.02) = 0.049% HD3 ARG+ 47 - HE3 LYS+ 58 33.333% * 0.0200% (0.09 1.0 1.00 0.02 1.84) = 0.020% Peak 2257 (2.94, 3.02, 41.54 ppm): 22 chemical-shift based assignments, quality = 0.432, support = 3.2, residual support = 178.8: O T HE3 LYS+ 58 - HE2 LYS+ 58 4.545% * 99.2794% (0.43 10.0 10.00 3.22 180.10) = 99.279% kept HE2 LYS+ 33 - HE2 LYS+ 58 4.545% * 0.0993% (0.43 1.0 1.00 0.02 2.00) = 0.099% HB2 PHE 51 - HE2 LYS+ 58 4.545% * 0.0993% (0.43 1.0 1.00 0.02 28.88) = 0.099% HD3 LYS+ 33 - HE2 LYS+ 58 4.545% * 0.0993% (0.43 1.0 1.00 0.02 2.00) = 0.099% HB3 TYR 107 - HE2 LYS+ 58 4.545% * 0.0977% (0.43 1.0 1.00 0.02 0.02) = 0.098% HG2 MET 26 - HE2 LYS+ 58 4.545% * 0.0846% (0.37 1.0 1.00 0.02 0.20) = 0.085% HB2 ASP- 55 - HE2 LYS+ 58 4.545% * 0.0735% (0.32 1.0 1.00 0.02 0.02) = 0.074% HB3 PHE 16 - HE2 LYS+ 58 4.545% * 0.0313% (0.14 1.0 1.00 0.02 0.02) = 0.031% HB2 ASP- 63 - HE2 LYS+ 58 4.545% * 0.0225% (0.10 1.0 1.00 0.02 0.02) = 0.023% HB2 ASP- 70 - HE2 LYS+ 58 4.545% * 0.0225% (0.10 1.0 1.00 0.02 1.03) = 0.023% HB2 ASP- 30 - HE2 LYS+ 58 4.545% * 0.0225% (0.10 1.0 1.00 0.02 0.53) = 0.023% HE3 LYS+ 58 - HB2 ASP- 52 4.545% * 0.0090% (0.04 1.0 1.00 0.02 25.47) = 0.009% HE2 LYS+ 33 - HB2 ASP- 52 4.545% * 0.0090% (0.04 1.0 1.00 0.02 0.02) = 0.009% HD3 LYS+ 33 - HB2 ASP- 52 4.545% * 0.0090% (0.04 1.0 1.00 0.02 0.02) = 0.009% HB2 PHE 51 - HB2 ASP- 52 4.545% * 0.0090% (0.04 1.0 1.00 0.02 28.92) = 0.009% HB3 TYR 107 - HB2 ASP- 52 4.545% * 0.0088% (0.04 1.0 1.00 0.02 0.02) = 0.009% HG2 MET 26 - HB2 ASP- 52 4.545% * 0.0076% (0.03 1.0 1.00 0.02 0.02) = 0.008% HB2 ASP- 55 - HB2 ASP- 52 4.545% * 0.0066% (0.03 1.0 1.00 0.02 0.18) = 0.007% HB3 PHE 16 - HB2 ASP- 52 4.545% * 0.0028% (0.01 1.0 1.00 0.02 0.02) = 0.003% HB2 ASP- 63 - HB2 ASP- 52 4.545% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 30 - HB2 ASP- 52 4.545% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.002% HB2 ASP- 70 - HB2 ASP- 52 4.545% * 0.0020% (0.01 1.0 1.00 0.02 0.02) = 0.002% Peak 2258 (1.86, 3.02, 41.54 ppm): 22 chemical-shift based assignments, quality = 0.425, support = 5.14, residual support = 160.9: HB2 LYS+ 58 - HE2 LYS+ 58 4.545% * 89.1067% (0.44 5.72 180.10) = 89.107% kept QB GLU- 60 - HE2 LYS+ 58 4.545% * 6.4785% (0.42 0.44 2.03) = 6.479% kept HB VAL 82 - HE2 LYS+ 58 4.545% * 1.8294% (0.32 0.16 0.47) = 1.829% kept HB2 LYS+ 58 - HB2 ASP- 52 4.545% * 1.0185% (0.04 0.72 25.47) = 1.018% kept HB2 LYS+ 69 - HE2 LYS+ 58 4.545% * 0.2901% (0.41 0.02 0.02) = 0.290% HG3 PRO 17 - HE2 LYS+ 58 4.545% * 0.2402% (0.34 0.02 0.02) = 0.240% QB LYS+ 32 - HE2 LYS+ 58 4.545% * 0.2282% (0.32 0.02 0.70) = 0.228% QB GLU- 98 - HE2 LYS+ 58 4.545% * 0.2033% (0.29 0.02 0.02) = 0.203% HB VAL 39 - HE2 LYS+ 58 4.545% * 0.1530% (0.22 0.02 0.02) = 0.153% QB GLU- 89 - HE2 LYS+ 58 4.545% * 0.1292% (0.18 0.02 0.02) = 0.129% QB GLU- 101 - HE2 LYS+ 58 4.545% * 0.0874% (0.12 0.02 0.02) = 0.087% HB2 LEU 50 - HE2 LYS+ 58 4.545% * 0.0622% (0.09 0.02 0.89) = 0.062% QB GLU- 60 - HB2 ASP- 52 4.545% * 0.0269% (0.04 0.02 0.02) = 0.027% HB2 LYS+ 69 - HB2 ASP- 52 4.545% * 0.0262% (0.04 0.02 0.12) = 0.026% HG3 PRO 17 - HB2 ASP- 52 4.545% * 0.0217% (0.03 0.02 0.02) = 0.022% QB LYS+ 32 - HB2 ASP- 52 4.545% * 0.0206% (0.03 0.02 0.02) = 0.021% HB VAL 82 - HB2 ASP- 52 4.545% * 0.0206% (0.03 0.02 0.02) = 0.021% QB GLU- 98 - HB2 ASP- 52 4.545% * 0.0184% (0.03 0.02 0.02) = 0.018% HB VAL 39 - HB2 ASP- 52 4.545% * 0.0138% (0.02 0.02 0.02) = 0.014% QB GLU- 89 - HB2 ASP- 52 4.545% * 0.0117% (0.02 0.02 0.02) = 0.012% QB GLU- 101 - HB2 ASP- 52 4.545% * 0.0079% (0.01 0.02 0.02) = 0.008% HB2 LEU 50 - HB2 ASP- 52 4.545% * 0.0056% (0.01 0.02 2.17) = 0.006% Peak 2259 (1.57, 3.02, 41.54 ppm): 26 chemical-shift based assignments, quality = 0.302, support = 4.38, residual support = 157.6: O QD LYS+ 58 - HE2 LYS+ 58 3.846% * 64.2796% (0.32 10.0 1.00 4.62 180.10) = 64.280% kept HB3 LYS+ 58 - HE2 LYS+ 58 3.846% * 14.9402% (0.31 1.0 1.00 4.79 180.10) = 14.940% kept HB2 LEU 57 - HE2 LYS+ 58 3.846% * 11.6241% (0.23 1.0 1.00 4.99 127.09) = 11.624% kept HG2 ARG+ 47 - HE2 LYS+ 58 3.846% * 5.8366% (0.30 1.0 1.00 1.92 1.84) = 5.837% kept QG2 THR 10 - HE2 LYS+ 58 3.846% * 1.0357% (0.36 1.0 1.00 0.29 0.86) = 1.036% kept T HG3 LYS+ 34 - HE2 LYS+ 58 3.846% * 0.7939% (0.40 1.0 10.00 0.02 0.65) = 0.794% QG2 THR 10 - HB2 ASP- 52 3.846% * 0.6091% (0.03 1.0 1.00 1.86 1.54) = 0.609% T QB ARG+ 115 - HE2 LYS+ 58 3.846% * 0.5369% (0.27 1.0 10.00 0.02 0.02) = 0.537% QD LYS+ 69 - HE2 LYS+ 58 3.846% * 0.0794% (0.40 1.0 1.00 0.02 0.02) = 0.079% T HG2 ARG+ 47 - HB2 ASP- 52 3.846% * 0.0549% (0.03 1.0 10.00 0.02 0.11) = 0.055% T QB ARG+ 115 - HB2 ASP- 52 3.846% * 0.0485% (0.02 1.0 10.00 0.02 0.02) = 0.049% HB3 LYS+ 69 - HE2 LYS+ 58 3.846% * 0.0364% (0.18 1.0 1.00 0.02 0.02) = 0.036% HD3 LYS+ 20 - HE2 LYS+ 58 3.846% * 0.0273% (0.14 1.0 1.00 0.02 0.50) = 0.027% HG LEU 61 - HE2 LYS+ 58 3.846% * 0.0273% (0.14 1.0 1.00 0.02 0.14) = 0.027% HB3 GLN 49 - HE2 LYS+ 58 3.846% * 0.0155% (0.08 1.0 1.00 0.02 2.00) = 0.016% QD LYS+ 66 - HE2 LYS+ 58 3.846% * 0.0137% (0.07 1.0 1.00 0.02 0.54) = 0.014% QD LYS+ 69 - HB2 ASP- 52 3.846% * 0.0072% (0.04 1.0 1.00 0.02 0.12) = 0.007% HG3 LYS+ 34 - HB2 ASP- 52 3.846% * 0.0072% (0.04 1.0 1.00 0.02 0.02) = 0.007% QD LYS+ 58 - HB2 ASP- 52 3.846% * 0.0058% (0.03 1.0 1.00 0.02 25.47) = 0.006% HB3 LYS+ 58 - HB2 ASP- 52 3.846% * 0.0056% (0.03 1.0 1.00 0.02 25.47) = 0.006% HB2 LEU 57 - HB2 ASP- 52 3.846% * 0.0042% (0.02 1.0 1.00 0.02 17.74) = 0.004% HB3 LYS+ 69 - HB2 ASP- 52 3.846% * 0.0033% (0.02 1.0 1.00 0.02 0.12) = 0.003% HD3 LYS+ 20 - HB2 ASP- 52 3.846% * 0.0025% (0.01 1.0 1.00 0.02 0.02) = 0.002% HG LEU 61 - HB2 ASP- 52 3.846% * 0.0025% (0.01 1.0 1.00 0.02 0.02) = 0.002% HB3 GLN 49 - HB2 ASP- 52 3.846% * 0.0014% (0.01 1.0 1.00 0.02 0.02) = 0.001% QD LYS+ 66 - HB2 ASP- 52 3.846% * 0.0012% (0.01 1.0 1.00 0.02 0.47) = 0.001% Peak 2260 (1.44, 3.02, 41.54 ppm): 16 chemical-shift based assignments, quality = 0.183, support = 4.79, residual support = 157.9: O HG2 LYS+ 58 - HE2 LYS+ 58 6.250% * 87.6178% (0.17 10.0 5.38 180.10) = 87.618% kept HG2 ARG+ 78 - HE2 LYS+ 58 6.250% * 4.5966% (0.43 1.0 0.40 0.02) = 4.597% kept QG2 THR 10 - HE2 LYS+ 58 6.250% * 3.3376% (0.44 1.0 0.29 0.86) = 3.338% kept QG2 THR 10 - HB2 ASP- 52 6.250% * 1.9627% (0.04 1.0 1.86 1.54) = 1.963% kept HG2 LYS+ 66 - HE2 LYS+ 58 6.250% * 1.1990% (0.12 1.0 0.37 0.54) = 1.199% kept HG13 ILE 9 - HE2 LYS+ 58 6.250% * 0.9566% (0.44 1.0 0.08 0.02) = 0.957% QB ALA 13 - HE2 LYS+ 58 6.250% * 0.1136% (0.22 1.0 0.02 0.02) = 0.114% HG12 ILE 79 - HE2 LYS+ 58 6.250% * 0.0796% (0.15 1.0 0.02 0.02) = 0.080% HG3 LYS+ 66 - HE2 LYS+ 58 6.250% * 0.0582% (0.11 1.0 0.02 0.54) = 0.058% HG13 ILE 9 - HB2 ASP- 52 6.250% * 0.0211% (0.04 1.0 0.02 0.02) = 0.021% HG2 ARG+ 78 - HB2 ASP- 52 6.250% * 0.0207% (0.04 1.0 0.02 0.73) = 0.021% QB ALA 13 - HB2 ASP- 52 6.250% * 0.0103% (0.02 1.0 0.02 0.02) = 0.010% HG2 LYS+ 58 - HB2 ASP- 52 6.250% * 0.0079% (0.02 1.0 0.02 25.47) = 0.008% HG12 ILE 79 - HB2 ASP- 52 6.250% * 0.0072% (0.01 1.0 0.02 0.02) = 0.007% HG2 LYS+ 66 - HB2 ASP- 52 6.250% * 0.0059% (0.01 1.0 0.02 0.47) = 0.006% HG3 LYS+ 66 - HB2 ASP- 52 6.250% * 0.0053% (0.01 1.0 0.02 0.47) = 0.005% Peak 2261 (1.33, 3.02, 41.54 ppm): 24 chemical-shift based assignments, quality = 0.432, support = 4.62, residual support = 173.2: O HG3 LYS+ 58 - HE2 LYS+ 58 4.167% * 96.1609% (0.44 10.0 4.77 180.10) = 96.161% kept HG3 ARG+ 47 - HE2 LYS+ 58 4.167% * 1.4294% (0.08 1.0 1.70 1.84) = 1.429% kept QG2 THR 10 - HE2 LYS+ 58 4.167% * 1.2051% (0.39 1.0 0.29 0.86) = 1.205% kept QG2 THR 10 - HB2 ASP- 52 4.167% * 0.7087% (0.04 1.0 1.86 1.54) = 0.709% HG2 LYS+ 20 - HE2 LYS+ 58 4.167% * 0.0953% (0.44 1.0 0.02 0.50) = 0.095% HB3 LEU 35 - HE2 LYS+ 58 4.167% * 0.0803% (0.37 1.0 0.02 0.10) = 0.080% QG LYS+ 120 - HE2 LYS+ 58 4.167% * 0.0803% (0.37 1.0 0.02 0.02) = 0.080% HB3 LYS+ 21 - HE2 LYS+ 58 4.167% * 0.0506% (0.23 1.0 0.02 0.19) = 0.051% HB3 LEU 28 - HE2 LYS+ 58 4.167% * 0.0431% (0.20 1.0 0.02 0.02) = 0.043% HB2 LYS+ 20 - HE2 LYS+ 58 4.167% * 0.0431% (0.20 1.0 0.02 0.50) = 0.043% HG12 ILE 48 - HE2 LYS+ 58 4.167% * 0.0190% (0.09 1.0 0.02 1.57) = 0.019% QG LYS+ 109 - HE2 LYS+ 58 4.167% * 0.0168% (0.08 1.0 0.02 0.02) = 0.017% QG LYS+ 92 - HE2 LYS+ 58 4.167% * 0.0168% (0.08 1.0 0.02 0.02) = 0.017% HG3 LYS+ 58 - HB2 ASP- 52 4.167% * 0.0087% (0.04 1.0 0.02 25.47) = 0.009% HG2 LYS+ 20 - HB2 ASP- 52 4.167% * 0.0086% (0.04 1.0 0.02 0.02) = 0.009% HB3 LEU 35 - HB2 ASP- 52 4.167% * 0.0073% (0.03 1.0 0.02 0.02) = 0.007% QG LYS+ 120 - HB2 ASP- 52 4.167% * 0.0073% (0.03 1.0 0.02 0.02) = 0.007% HB3 LYS+ 21 - HB2 ASP- 52 4.167% * 0.0046% (0.02 1.0 0.02 0.02) = 0.005% HB2 LYS+ 20 - HB2 ASP- 52 4.167% * 0.0039% (0.02 1.0 0.02 0.02) = 0.004% HB3 LEU 28 - HB2 ASP- 52 4.167% * 0.0039% (0.02 1.0 0.02 0.02) = 0.004% HG12 ILE 48 - HB2 ASP- 52 4.167% * 0.0017% (0.01 1.0 0.02 0.02) = 0.002% HG3 ARG+ 47 - HB2 ASP- 52 4.167% * 0.0015% (0.01 1.0 0.02 0.11) = 0.002% QG LYS+ 109 - HB2 ASP- 52 4.167% * 0.0015% (0.01 1.0 0.02 0.02) = 0.002% QG LYS+ 92 - HB2 ASP- 52 4.167% * 0.0015% (0.01 1.0 0.02 0.02) = 0.002% Peak 2262 (1.85, 1.58, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.686, support = 5.02, residual support = 159.5: O HB2 LYS+ 58 - QD LYS+ 58 4.167% * 74.9051% (0.80 10.0 5.83 180.10) = 74.905% kept O HB3 LYS+ 58 - QD LYS+ 58 4.167% * 13.5900% (0.15 10.0 4.13 180.10) = 13.590% kept QB GLU- 60 - QD LYS+ 58 4.167% * 3.1010% (0.56 1.0 1.18 2.03) = 3.101% kept HB VAL 82 - QD LYS+ 58 4.167% * 2.5190% (0.92 1.0 0.59 0.47) = 2.519% kept HB2 LYS+ 58 - HG2 ARG+ 47 4.167% * 2.1030% (0.72 1.0 0.63 1.84) = 2.103% kept HB2 LEU 50 - HG2 ARG+ 47 4.167% * 2.0900% (0.44 1.0 1.02 0.33) = 2.090% kept HB2 LYS+ 69 - QD LYS+ 58 4.167% * 0.6377% (0.52 1.0 0.26 0.02) = 0.638% HB2 LEU 50 - QD LYS+ 58 4.167% * 0.3842% (0.49 1.0 0.17 0.89) = 0.384% HG3 PRO 17 - QD LYS+ 58 4.167% * 0.0862% (0.92 1.0 0.02 0.02) = 0.086% QB LYS+ 32 - QD LYS+ 58 4.167% * 0.0856% (0.92 1.0 0.02 0.70) = 0.086% HG3 PRO 17 - HG2 ARG+ 47 4.167% * 0.0774% (0.83 1.0 0.02 0.02) = 0.077% QB LYS+ 32 - HG2 ARG+ 47 4.167% * 0.0769% (0.82 1.0 0.02 0.02) = 0.077% HB VAL 82 - HG2 ARG+ 47 4.167% * 0.0769% (0.82 1.0 0.02 21.51) = 0.077% QB GLU- 60 - HG2 ARG+ 47 4.167% * 0.0471% (0.50 1.0 0.02 0.02) = 0.047% HB2 LYS+ 69 - HG2 ARG+ 47 4.167% * 0.0439% (0.47 1.0 0.02 0.02) = 0.044% HG2 LYS+ 32 - QD LYS+ 58 4.167% * 0.0355% (0.38 1.0 0.02 0.70) = 0.036% HG2 LYS+ 32 - HG2 ARG+ 47 4.167% * 0.0319% (0.34 1.0 0.02 0.02) = 0.032% QB GLU- 98 - QD LYS+ 58 4.167% * 0.0240% (0.26 1.0 0.02 0.02) = 0.024% QB GLU- 98 - HG2 ARG+ 47 4.167% * 0.0216% (0.23 1.0 0.02 0.02) = 0.022% HB VAL 39 - QD LYS+ 58 4.167% * 0.0151% (0.16 1.0 0.02 0.02) = 0.015% HB VAL 39 - HG2 ARG+ 47 4.167% * 0.0136% (0.15 1.0 0.02 0.37) = 0.014% HB3 LYS+ 58 - HG2 ARG+ 47 4.167% * 0.0122% (0.13 1.0 0.02 1.84) = 0.012% QB GLU- 89 - QD LYS+ 58 4.167% * 0.0117% (0.13 1.0 0.02 0.02) = 0.012% QB GLU- 89 - HG2 ARG+ 47 4.167% * 0.0105% (0.11 1.0 0.02 0.02) = 0.010% Peak 2263 (1.33, 1.58, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.791, support = 5.17, residual support = 148.9: O HG3 LYS+ 58 - QD LYS+ 58 4.167% * 71.6217% (0.92 10.0 6.02 180.10) = 71.622% kept O HG3 ARG+ 47 - HG2 ARG+ 47 4.167% * 11.2679% (0.15 10.0 4.22 168.43) = 11.268% kept QG2 THR 10 - HG2 ARG+ 47 4.167% * 8.0797% (0.73 1.0 2.87 2.79) = 8.080% kept QG2 THR 10 - QD LYS+ 58 4.167% * 3.7925% (0.81 1.0 1.21 0.86) = 3.793% kept HG12 ILE 48 - HG2 ARG+ 47 4.167% * 2.3380% (0.16 1.0 3.67 25.92) = 2.338% kept HG3 LYS+ 58 - HG2 ARG+ 47 4.167% * 2.2705% (0.83 1.0 0.71 1.84) = 2.270% kept HG2 LYS+ 20 - QD LYS+ 58 4.167% * 0.0710% (0.92 1.0 0.02 0.50) = 0.071% HG2 LYS+ 20 - HG2 ARG+ 47 4.167% * 0.0638% (0.82 1.0 0.02 0.02) = 0.064% HB3 LEU 35 - QD LYS+ 58 4.167% * 0.0598% (0.77 1.0 0.02 0.10) = 0.060% QG LYS+ 120 - QD LYS+ 58 4.167% * 0.0598% (0.77 1.0 0.02 0.02) = 0.060% QG LYS+ 120 - HG2 ARG+ 47 4.167% * 0.0537% (0.69 1.0 0.02 0.02) = 0.054% HB3 LEU 35 - HG2 ARG+ 47 4.167% * 0.0537% (0.69 1.0 0.02 0.02) = 0.054% HB3 LYS+ 21 - QD LYS+ 58 4.167% * 0.0377% (0.49 1.0 0.02 0.19) = 0.038% HB3 LYS+ 21 - HG2 ARG+ 47 4.167% * 0.0339% (0.44 1.0 0.02 0.20) = 0.034% HB2 LYS+ 20 - QD LYS+ 58 4.167% * 0.0321% (0.41 1.0 0.02 0.50) = 0.032% HB3 LEU 28 - QD LYS+ 58 4.167% * 0.0321% (0.41 1.0 0.02 0.02) = 0.032% HB2 LYS+ 20 - HG2 ARG+ 47 4.167% * 0.0288% (0.37 1.0 0.02 0.02) = 0.029% HB3 LEU 28 - HG2 ARG+ 47 4.167% * 0.0288% (0.37 1.0 0.02 1.75) = 0.029% HG12 ILE 48 - QD LYS+ 58 4.167% * 0.0142% (0.18 1.0 0.02 1.57) = 0.014% QG LYS+ 109 - QD LYS+ 58 4.167% * 0.0125% (0.16 1.0 0.02 0.02) = 0.013% HG3 ARG+ 47 - QD LYS+ 58 4.167% * 0.0125% (0.16 1.0 0.02 1.84) = 0.013% QG LYS+ 92 - QD LYS+ 58 4.167% * 0.0125% (0.16 1.0 0.02 0.02) = 0.013% QG LYS+ 92 - HG2 ARG+ 47 4.167% * 0.0113% (0.15 1.0 0.02 0.02) = 0.011% QG LYS+ 109 - HG2 ARG+ 47 4.167% * 0.0113% (0.15 1.0 0.02 0.02) = 0.011% Peak 2264 (6.83, 2.94, 41.54 ppm): 1 chemical-shift based assignment, quality = 0.42, support = 2.81, residual support = 16.4: QE TYR 77 - HE3 LYS+ 58 100.000% *100.0000% (0.42 2.81 16.43) = 100.000% kept Peak 2265 (6.83, 3.02, 41.54 ppm): 2 chemical-shift based assignments, quality = 0.388, support = 3.99, residual support = 15.3: T QE TYR 77 - HE2 LYS+ 58 50.000% * 91.7131% (0.42 10.00 4.09 16.43) = 91.713% kept T QE TYR 77 - HB2 ASP- 52 50.000% * 8.2869% (0.04 10.00 2.90 2.89) = 8.287% kept Peak 2266 (4.77, 3.02, 41.54 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2267 (4.63, 1.58, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.56, support = 3.59, residual support = 84.9: O T HA ARG+ 47 - HG2 ARG+ 47 7.143% * 50.3642% (0.37 10.0 10.00 6.32 168.43) = 50.364% kept T HA ASP- 15 - HG2 ARG+ 47 7.143% * 45.7535% (0.79 1.0 10.00 0.86 0.10) = 45.753% kept HA SER 67 - QD LYS+ 58 7.143% * 1.1903% (0.23 1.0 1.00 0.76 0.68) = 1.190% kept T HA ASP- 15 - QD LYS+ 58 7.143% * 1.1829% (0.87 1.0 10.00 0.02 0.02) = 1.183% kept T HA ARG+ 47 - QD LYS+ 58 7.143% * 0.5606% (0.41 1.0 10.00 0.02 1.84) = 0.561% HA PRO 17 - HG2 ARG+ 47 7.143% * 0.4857% (0.69 1.0 1.00 0.10 0.02) = 0.486% HA PRO 17 - QD LYS+ 58 7.143% * 0.1045% (0.77 1.0 1.00 0.02 0.02) = 0.104% HA THR 42 - QD LYS+ 58 7.143% * 0.1001% (0.74 1.0 1.00 0.02 0.02) = 0.100% HA THR 42 - HG2 ARG+ 47 7.143% * 0.0900% (0.67 1.0 1.00 0.02 0.02) = 0.090% HA TRP 117 - QD LYS+ 58 7.143% * 0.0427% (0.32 1.0 1.00 0.02 0.02) = 0.043% HA TRP 117 - HG2 ARG+ 47 7.143% * 0.0383% (0.28 1.0 1.00 0.02 0.02) = 0.038% HA LEU 61 - QD LYS+ 58 7.143% * 0.0312% (0.23 1.0 1.00 0.02 0.14) = 0.031% HA LEU 61 - HG2 ARG+ 47 7.143% * 0.0280% (0.21 1.0 1.00 0.02 0.28) = 0.028% HA SER 67 - HG2 ARG+ 47 7.143% * 0.0280% (0.21 1.0 1.00 0.02 0.02) = 0.028% Peak 2268 (4.77, 1.58, 27.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2269 (6.85, 1.58, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.729, support = 2.53, residual support = 12.0: QE TYR 77 - QD LYS+ 58 25.000% * 68.3815% (0.80 3.16 16.43) = 68.381% kept HE22 GLN 56 - QD LYS+ 58 25.000% * 19.6844% (0.49 1.50 3.35) = 19.684% kept QE TYR 77 - HG2 ARG+ 47 25.000% * 11.6986% (0.72 0.60 1.20) = 11.699% kept HE22 GLN 56 - HG2 ARG+ 47 25.000% * 0.2355% (0.44 0.02 0.02) = 0.236% Peak 2270 (9.49, 1.58, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.853, support = 7.49, residual support = 160.1: HN LYS+ 58 - QD LYS+ 58 25.000% * 88.7660% (0.92 8.24 180.10) = 88.766% kept HN THR 10 - QD LYS+ 58 25.000% * 6.2973% (0.32 1.71 0.86) = 6.297% kept HN THR 10 - HG2 ARG+ 47 25.000% * 4.7432% (0.28 1.43 2.79) = 4.743% kept HN LYS+ 58 - HG2 ARG+ 47 25.000% * 0.1934% (0.83 0.02 1.84) = 0.193% Peak 2271 (8.23, 1.58, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.685, support = 2.25, residual support = 14.9: HN ASP- 52 - QD LYS+ 58 8.333% * 57.6380% (0.80 3.29 25.47) = 57.638% kept HN THR 111 - QD LYS+ 58 8.333% * 10.2901% (0.92 0.51 0.13) = 10.290% kept HN ASP- 93 - QD LYS+ 58 8.333% * 8.8589% (0.64 0.64 0.20) = 8.859% kept HN ASP- 70 - HG2 ARG+ 47 8.333% * 8.4421% (0.23 1.67 1.52) = 8.442% kept HN ASP- 90 - QD LYS+ 58 8.333% * 6.5474% (0.45 0.67 0.31) = 6.547% kept HN ASP- 70 - QD LYS+ 58 8.333% * 5.7096% (0.26 1.02 1.03) = 5.710% kept HN ASP- 93 - HG2 ARG+ 47 8.333% * 1.4235% (0.57 0.11 0.02) = 1.424% kept HN THR 111 - HG2 ARG+ 47 8.333% * 0.3622% (0.83 0.02 0.02) = 0.362% HN ASP- 52 - HG2 ARG+ 47 8.333% * 0.3149% (0.72 0.02 0.11) = 0.315% HN ASP- 90 - HG2 ARG+ 47 8.333% * 0.1767% (0.40 0.02 0.02) = 0.177% HN ARG+ 115 - QD LYS+ 58 8.333% * 0.1247% (0.29 0.02 0.02) = 0.125% HN ARG+ 115 - HG2 ARG+ 47 8.333% * 0.1120% (0.26 0.02 0.02) = 0.112% Peak 2272 (8.37, 1.58, 27.63 ppm): 16 chemical-shift based assignments, quality = 0.614, support = 0.808, residual support = 0.728: HN LEU 50 - QD LYS+ 58 6.250% * 29.7865% (0.64 1.29 0.89) = 29.787% kept HN ASP- 104 - QD LYS+ 58 6.250% * 18.9970% (0.92 0.57 0.27) = 18.997% kept HN THR 11 - HG2 ARG+ 47 6.250% * 17.3342% (0.47 1.02 0.57) = 17.334% kept HN VAL 4 - QD LYS+ 58 6.250% * 11.8457% (0.83 0.39 1.11) = 11.846% kept HN THR 11 - QD LYS+ 58 6.250% * 10.0594% (0.52 0.53 1.74) = 10.059% kept HN ASN 88 - QD LYS+ 58 6.250% * 4.2178% (0.26 0.45 0.18) = 4.218% kept HN GLU- 3 - HG2 ARG+ 47 6.250% * 3.2365% (0.16 0.54 0.02) = 3.236% kept HN GLU- 3 - QD LYS+ 58 6.250% * 1.0333% (0.18 0.16 0.02) = 1.033% kept HN ASP- 105 - QD LYS+ 58 6.250% * 0.9235% (0.26 0.10 0.02) = 0.923% HN ASP- 105 - HG2 ARG+ 47 6.250% * 0.6756% (0.23 0.08 0.02) = 0.676% HN ASP- 104 - HG2 ARG+ 47 6.250% * 0.5969% (0.82 0.02 0.02) = 0.597% HN VAL 4 - HG2 ARG+ 47 6.250% * 0.5401% (0.75 0.02 0.02) = 0.540% HN LEU 50 - HG2 ARG+ 47 6.250% * 0.4137% (0.57 0.02 0.33) = 0.414% HN ASN 88 - HG2 ARG+ 47 6.250% * 0.1674% (0.23 0.02 0.02) = 0.167% HN GLU- 98 - QD LYS+ 58 6.250% * 0.0907% (0.13 0.02 0.02) = 0.091% HN GLU- 98 - HG2 ARG+ 47 6.250% * 0.0815% (0.11 0.02 0.02) = 0.082% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 2273 (5.14, 1.33, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 3.68, residual support = 25.0: HA PHE 51 - HG3 LYS+ 58 33.333% * 86.1208% (0.91 4.17 28.88) = 86.121% kept HA LEU 7 - HG3 LYS+ 58 33.333% * 8.6440% (0.72 0.53 0.12) = 8.644% kept HA THR 11 - HG3 LYS+ 58 33.333% * 5.2352% (0.29 0.79 1.74) = 5.235% kept Peak 2274 (6.85, 1.33, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.65, support = 2.66, residual support = 12.0: QE TYR 77 - HG3 LYS+ 58 50.000% * 66.2859% (0.61 3.30 16.43) = 66.286% kept HE22 GLN 56 - HG3 LYS+ 58 50.000% * 33.7141% (0.72 1.42 3.35) = 33.714% kept Peak 2275 (8.23, 1.33, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.772, support = 4.69, residual support = 18.6: HN ASP- 52 - HG3 LYS+ 58 16.667% * 72.6081% (0.82 6.13 25.47) = 72.608% kept HN THR 111 - HG3 LYS+ 58 16.667% * 8.8677% (0.94 0.65 0.13) = 8.868% kept HN ASP- 93 - HG3 LYS+ 58 16.667% * 8.7501% (0.65 0.93 0.20) = 8.750% kept HN ASP- 70 - HG3 LYS+ 58 16.667% * 5.1800% (0.26 1.36 1.03) = 5.180% kept HN ASP- 90 - HG3 LYS+ 58 16.667% * 4.5098% (0.46 0.68 0.31) = 4.510% kept HN ARG+ 115 - HG3 LYS+ 58 16.667% * 0.0843% (0.29 0.02 0.02) = 0.084% Peak 2276 (9.49, 1.33, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.924, support = 8.7, residual support = 174.1: HN LYS+ 58 - HG3 LYS+ 58 50.000% * 96.6604% (0.94 8.96 180.10) = 96.660% kept HN THR 10 - HG3 LYS+ 58 50.000% * 3.3396% (0.32 0.91 0.86) = 3.340% kept Peak 2277 (5.14, 1.42, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.894, support = 4.74, residual support = 27.5: T HA PHE 51 - HG2 LYS+ 58 33.333% * 95.1409% (0.91 10.00 4.92 28.88) = 95.141% kept HA THR 11 - HG2 LYS+ 58 33.333% * 2.5661% (0.29 1.00 1.69 1.74) = 2.566% kept HA LEU 7 - HG2 LYS+ 58 33.333% * 2.2929% (0.72 1.00 0.61 0.12) = 2.293% kept Peak 2278 (6.85, 1.42, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.657, support = 2.72, residual support = 11.2: QE TYR 77 - HG2 LYS+ 58 50.000% * 59.8500% (0.61 3.29 16.43) = 59.850% kept HE22 GLN 56 - HG2 LYS+ 58 50.000% * 40.1500% (0.72 1.87 3.35) = 40.150% kept Peak 2279 (8.23, 1.42, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.773, support = 4.31, residual support = 18.4: HN ASP- 52 - HG2 LYS+ 58 16.667% * 71.9490% (0.82 5.68 25.47) = 71.949% kept HN ASP- 93 - HG2 LYS+ 58 16.667% * 9.2379% (0.65 0.92 0.20) = 9.238% kept HN THR 111 - HG2 LYS+ 58 16.667% * 9.1010% (0.94 0.62 0.13) = 9.101% kept HN ASP- 90 - HG2 LYS+ 58 16.667% * 5.3969% (0.46 0.76 0.31) = 5.397% kept HN ASP- 70 - HG2 LYS+ 58 16.667% * 4.2251% (0.26 1.04 1.03) = 4.225% kept HN ARG+ 115 - HG2 LYS+ 58 16.667% * 0.0901% (0.29 0.02 0.02) = 0.090% Peak 2280 (9.49, 1.42, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.909, support = 7.49, residual support = 169.8: HN LYS+ 58 - HG2 LYS+ 58 50.000% * 94.2508% (0.94 7.86 180.10) = 94.251% kept HN THR 10 - HG2 LYS+ 58 50.000% * 5.7492% (0.32 1.40 0.86) = 5.749% kept Peak 2281 (6.89, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2282 (9.49, 1.45, 31.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2283 (9.49, 1.86, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.798, support = 9.41, residual support = 176.8: O HN LYS+ 58 - HB2 LYS+ 58 50.000% * 98.1317% (0.81 10.0 9.57 180.10) = 98.132% kept HN THR 10 - HB2 LYS+ 58 50.000% * 1.8683% (0.28 1.0 1.11 0.86) = 1.868% kept Peak 2284 (8.72, 1.86, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.476, support = 0.421, residual support = 0.59: HN LYS+ 20 - HB2 LYS+ 58 33.333% * 52.2235% (0.56 0.38 0.50) = 52.223% kept HN LYS+ 32 - HB2 LYS+ 58 33.333% * 46.9762% (0.39 0.48 0.70) = 46.976% kept HN ALA 81 - HB2 LYS+ 58 33.333% * 0.8003% (0.16 0.02 0.13) = 0.800% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 2285 (6.89, 1.86, 31.84 ppm): 2 chemical-shift based assignments, quality = 0.608, support = 7.42, residual support = 56.7: HN GLY 59 - HB2 LYS+ 58 50.000% * 89.1815% (0.65 8.04 63.17) = 89.182% kept HE22 GLN 56 - HB2 LYS+ 58 50.000% * 10.8185% (0.28 2.29 3.35) = 10.818% kept Peak 2286 (9.49, 4.38, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.69, support = 10.3, residual support = 175.8: O HN LYS+ 58 - HA LYS+ 58 50.000% * 97.6066% (0.70 10.0 10.52 180.10) = 97.607% kept HN THR 10 - HA LYS+ 58 50.000% * 2.3934% (0.24 1.0 1.43 0.86) = 2.393% kept Peak 2287 (6.88, 4.38, 55.13 ppm): 2 chemical-shift based assignments, quality = 0.379, support = 7.71, residual support = 53.6: O HN GLY 59 - HA LYS+ 58 50.000% * 84.0160% (0.37 10.0 8.54 63.17) = 84.016% kept HE22 GLN 56 - HA LYS+ 58 50.000% * 15.9840% (0.43 1.0 3.30 3.35) = 15.984% kept Peak 2288 (6.88, 4.40, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.506, support = 3.85, residual support = 16.7: O HN GLY 59 - HA1 GLY 59 50.000% * 87.0568% (0.50 10.0 4.04 18.89) = 87.057% kept HE22 GLN 56 - HA1 GLY 59 50.000% * 12.9432% (0.57 1.0 2.58 1.70) = 12.943% kept Peak 2289 (8.49, 4.40, 44.13 ppm): 4 chemical-shift based assignments, quality = 0.939, support = 3.63, residual support = 21.0: O HN GLU- 60 - HA1 GLY 59 25.000% * 92.9751% (0.94 10.0 3.84 22.30) = 92.975% kept HN ASN 12 - HA1 GLY 59 25.000% * 4.9004% (0.87 1.0 1.14 5.82) = 4.900% kept HN LEU 68 - HA1 GLY 59 25.000% * 2.1083% (0.94 1.0 0.45 0.02) = 2.108% kept HN GLU- 89 - HA1 GLY 59 25.000% * 0.0163% (0.17 1.0 0.02 0.02) = 0.016% Peak 2290 (6.89, 3.68, 44.13 ppm): 2 chemical-shift based assignments, quality = 0.722, support = 3.94, residual support = 18.0: O HN GLY 59 - HA2 GLY 59 50.000% * 95.0573% (0.74 10.0 4.01 18.89) = 95.057% kept HE22 GLN 56 - HA2 GLY 59 50.000% * 4.9427% (0.32 1.0 2.44 1.70) = 4.943% kept Peak 2291 (8.49, 3.68, 44.13 ppm): 4 chemical-shift based assignments, quality = 0.924, support = 3.61, residual support = 20.9: O HN GLU- 60 - HA2 GLY 59 25.000% * 92.3353% (0.93 10.0 3.82 22.30) = 92.335% kept HN ASN 12 - HA2 GLY 59 25.000% * 5.5548% (0.86 1.0 1.30 5.82) = 5.555% kept HN LEU 68 - HA2 GLY 59 25.000% * 2.0938% (0.93 1.0 0.45 0.02) = 2.094% kept HN GLU- 89 - HA2 GLY 59 25.000% * 0.0162% (0.16 1.0 0.02 0.02) = 0.016% Peak 2292 (1.85, 3.68, 44.13 ppm): 11 chemical-shift based assignments, quality = 0.662, support = 3.97, residual support = 42.7: HB2 LYS+ 58 - HA2 GLY 59 9.091% * 51.1993% (0.78 5.35 63.17) = 51.199% kept QB GLU- 60 - HA2 GLY 59 9.091% * 21.1401% (0.53 3.26 22.30) = 21.140% kept HB VAL 82 - HA2 GLY 59 9.091% * 9.4853% (0.93 0.83 0.02) = 9.485% kept HB3 LYS+ 58 - HA2 GLY 59 9.091% * 8.8012% (0.15 4.79 63.17) = 8.801% kept HG2 LYS+ 32 - HA2 GLY 59 9.091% * 3.3788% (0.42 0.66 0.02) = 3.379% kept HB2 LEU 50 - HA2 GLY 59 9.091% * 3.1751% (0.53 0.49 1.45) = 3.175% kept QB LYS+ 32 - HA2 GLY 59 9.091% * 2.3779% (0.93 0.21 0.02) = 2.378% kept HG3 PRO 17 - HA2 GLY 59 9.091% * 0.2291% (0.93 0.02 0.02) = 0.229% HB2 LYS+ 69 - HA2 GLY 59 9.091% * 0.1205% (0.49 0.02 0.02) = 0.121% QB GLU- 98 - HA2 GLY 59 9.091% * 0.0571% (0.23 0.02 0.02) = 0.057% HB VAL 39 - HA2 GLY 59 9.091% * 0.0353% (0.14 0.02 0.02) = 0.035% Peak 2293 (0.94, 3.68, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.883, support = 3.24, residual support = 45.2: T HG3 ARG+ 74 - HA2 GLY 59 16.667% * 50.2842% (0.90 10.00 2.19 5.78) = 50.284% kept T HG LEU 57 - HA2 GLY 59 16.667% * 49.2885% (0.88 10.00 4.34 85.81) = 49.288% kept QG1 VAL 73 - HA2 GLY 59 16.667% * 0.3859% (0.13 1.00 1.09 1.38) = 0.386% QD1 LEU 37 - HA2 GLY 59 16.667% * 0.0274% (0.49 1.00 0.02 0.02) = 0.027% QG1 VAL 97 - HA2 GLY 59 16.667% * 0.0071% (0.13 1.00 0.02 0.02) = 0.007% QG1 VAL 39 - HA2 GLY 59 16.667% * 0.0071% (0.13 1.00 0.02 0.02) = 0.007% Peak 2294 (0.70, 3.68, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.856, support = 1.92, residual support = 34.1: QD1 LEU 57 - HA2 GLY 59 16.667% * 39.1440% (0.86 2.96 85.81) = 39.144% kept QG2 VAL 73 - HA2 GLY 59 16.667% * 24.5484% (0.88 1.81 1.38) = 24.548% kept QG2 VAL 4 - HA2 GLY 59 16.667% * 12.8398% (0.86 0.97 0.51) = 12.840% kept QG1 VAL 4 - HA2 GLY 59 16.667% * 11.8940% (0.80 0.96 0.51) = 11.894% kept QG1 VAL 82 - HA2 GLY 59 16.667% * 10.4234% (0.86 0.79 0.02) = 10.423% kept QD1 ILE 79 - HA2 GLY 59 16.667% * 1.1504% (0.86 0.09 0.02) = 1.150% kept Peak 2295 (0.12, 3.68, 44.13 ppm): 1 chemical-shift based assignment, quality = 0.878, support = 5.87, residual support = 85.8: T QD2 LEU 57 - HA2 GLY 59 100.000% *100.0000% (0.88 10.00 5.87 85.81) = 100.000% kept Peak 2296 (1.85, 4.40, 44.13 ppm): 11 chemical-shift based assignments, quality = 0.732, support = 4.82, residual support = 56.0: T HB2 LYS+ 58 - HA1 GLY 59 9.091% * 81.8885% (0.79 10.00 5.31 63.17) = 81.888% kept QB GLU- 60 - HA1 GLY 59 9.091% * 8.6129% (0.53 1.00 3.10 22.30) = 8.613% kept HB VAL 82 - HA1 GLY 59 9.091% * 3.8446% (0.94 1.00 0.79 0.02) = 3.845% kept HB3 LYS+ 58 - HA1 GLY 59 9.091% * 3.7125% (0.15 1.00 4.72 63.17) = 3.712% kept HB2 LEU 50 - HA1 GLY 59 9.091% * 0.9715% (0.53 1.00 0.35 1.45) = 0.971% QB LYS+ 32 - HA1 GLY 59 9.091% * 0.4856% (0.94 1.00 0.10 0.02) = 0.486% HG2 LYS+ 32 - HA1 GLY 59 9.091% * 0.2953% (0.42 1.00 0.13 0.02) = 0.295% HG3 PRO 17 - HA1 GLY 59 9.091% * 0.0980% (0.94 1.00 0.02 0.02) = 0.098% HB2 LYS+ 69 - HA1 GLY 59 9.091% * 0.0516% (0.50 1.00 0.02 0.02) = 0.052% QB GLU- 98 - HA1 GLY 59 9.091% * 0.0244% (0.24 1.00 0.02 0.02) = 0.024% HB VAL 39 - HA1 GLY 59 9.091% * 0.0151% (0.15 1.00 0.02 0.02) = 0.015% Peak 2297 (0.94, 4.40, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.66, residual support = 45.2: T HG3 ARG+ 74 - HA1 GLY 59 16.667% * 50.2850% (0.91 10.00 2.01 5.78) = 50.285% kept T HG LEU 57 - HA1 GLY 59 16.667% * 49.2893% (0.89 10.00 5.37 85.81) = 49.289% kept QG1 VAL 73 - HA1 GLY 59 16.667% * 0.3841% (0.13 1.00 1.09 1.38) = 0.384% QD1 LEU 37 - HA1 GLY 59 16.667% * 0.0274% (0.50 1.00 0.02 0.02) = 0.027% QG1 VAL 97 - HA1 GLY 59 16.667% * 0.0071% (0.13 1.00 0.02 0.02) = 0.007% QG1 VAL 39 - HA1 GLY 59 16.667% * 0.0071% (0.13 1.00 0.02 0.02) = 0.007% Peak 2298 (0.70, 4.40, 44.13 ppm): 6 chemical-shift based assignments, quality = 0.869, support = 2.32, residual support = 39.4: QD1 LEU 57 - HA1 GLY 59 16.667% * 45.4924% (0.87 3.71 85.81) = 45.492% kept QG2 VAL 73 - HA1 GLY 59 16.667% * 20.1669% (0.89 1.60 1.38) = 20.167% kept QG2 VAL 4 - HA1 GLY 59 16.667% * 11.9757% (0.87 0.98 0.51) = 11.976% kept QG1 VAL 4 - HA1 GLY 59 16.667% * 11.0824% (0.82 0.96 0.51) = 11.082% kept QG1 VAL 82 - HA1 GLY 59 16.667% * 10.2152% (0.87 0.83 0.02) = 10.215% kept QD1 ILE 79 - HA1 GLY 59 16.667% * 1.0674% (0.87 0.09 0.02) = 1.067% kept Peak 2299 (0.12, 4.40, 44.13 ppm): 1 chemical-shift based assignment, quality = 0.892, support = 7.12, residual support = 85.8: T QD2 LEU 57 - HA1 GLY 59 100.000% *100.0000% (0.89 10.00 7.12 85.81) = 100.000% kept Peak 2300 (1.01, 2.02, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.49, support = 1.98, residual support = 4.47: QG2 THR 62 - HG3 GLU- 60 25.000% * 57.7257% (0.50 2.62 6.98) = 57.726% kept QG2 THR 106 - HG3 GLU- 60 25.000% * 28.2069% (0.50 1.30 1.31) = 28.207% kept QG1 VAL 38 - HG3 GLU- 60 25.000% * 13.7415% (0.43 0.73 0.50) = 13.742% kept QG1 VAL 43 - HG3 GLU- 60 25.000% * 0.3259% (0.37 0.02 0.02) = 0.326% Peak 2301 (1.02, 2.34, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.476, support = 2.5, residual support = 4.56: QG2 THR 62 - HG2 GLU- 60 20.000% * 58.7042% (0.56 3.25 6.98) = 58.704% kept QG2 THR 106 - HG2 GLU- 60 20.000% * 21.8669% (0.46 1.48 1.31) = 21.867% kept QG1 VAL 38 - HG2 GLU- 60 20.000% * 9.4743% (0.35 0.85 0.50) = 9.474% kept QG2 THR 10 - HG2 GLU- 60 20.000% * 6.8708% (0.08 2.63 1.79) = 6.871% kept QG1 VAL 43 - HG2 GLU- 60 20.000% * 3.0839% (0.28 0.34 0.02) = 3.084% kept Peak 2302 (1.61, 2.34, 37.01 ppm): 13 chemical-shift based assignments, quality = 0.398, support = 1.8, residual support = 2.28: QG2 THR 10 - HG2 GLU- 60 7.692% * 37.6332% (0.41 2.63 1.79) = 37.633% kept HB3 LYS+ 58 - HG2 GLU- 60 7.692% * 30.0818% (0.51 1.67 2.03) = 30.082% kept HB3 GLN 49 - HG2 GLU- 60 7.692% * 11.4983% (0.44 0.75 0.98) = 11.498% kept HB2 LEU 57 - HG2 GLU- 60 7.692% * 9.3340% (0.20 1.36 8.25) = 9.334% kept QD LYS+ 58 - HG2 GLU- 60 7.692% * 5.6309% (0.11 1.42 2.03) = 5.631% kept HB3 LEU 37 - HG2 GLU- 60 7.692% * 1.9596% (0.56 0.10 0.02) = 1.960% kept HG2 ARG+ 47 - HG2 GLU- 60 7.692% * 1.8845% (0.13 0.42 0.02) = 1.885% kept HB2 ARG+ 47 - HG2 GLU- 60 7.692% * 1.0854% (0.09 0.35 0.02) = 1.085% kept QD LYS+ 66 - HG2 GLU- 60 7.692% * 0.3213% (0.46 0.02 0.02) = 0.321% HB VAL 73 - HG2 GLU- 60 7.692% * 0.2111% (0.30 0.02 5.82) = 0.211% HD3 LYS+ 34 - HG2 GLU- 60 7.692% * 0.1369% (0.20 0.02 0.02) = 0.137% HG2 LYS+ 34 - HG2 GLU- 60 7.692% * 0.1116% (0.16 0.02 0.02) = 0.112% QB ARG+ 115 - HG2 GLU- 60 7.692% * 0.1116% (0.16 0.02 0.02) = 0.112% Peak 2303 (1.43, 1.87, 30.87 ppm): 16 chemical-shift based assignments, quality = 0.803, support = 0.702, residual support = 0.475: T HG2 LYS+ 66 - QB GLU- 60 6.250% * 65.8837% (0.78 10.00 0.59 0.02) = 65.884% kept QG2 THR 10 - QB GLU- 60 6.250% * 19.5176% (0.97 1.00 1.41 1.79) = 19.518% kept HG2 LYS+ 58 - QB GLU- 60 6.250% * 5.4284% (0.87 1.00 0.44 2.03) = 5.428% kept QB ALA 13 - QB GLU- 60 6.250% * 4.1668% (0.94 1.00 0.31 0.02) = 4.167% kept T HG3 LYS+ 66 - QB GLU- 60 6.250% * 2.1226% (0.74 10.00 0.02 0.02) = 2.123% kept QB ALA 65 - QB GLU- 60 6.250% * 0.9765% (0.36 1.00 0.19 0.02) = 0.977% T HG2 LYS+ 66 - QB GLU- 101 6.250% * 0.6301% (0.22 10.00 0.02 0.02) = 0.630% T HG3 LYS+ 66 - QB GLU- 101 6.250% * 0.6014% (0.21 10.00 0.02 0.02) = 0.601% HG13 ILE 9 - QB GLU- 60 6.250% * 0.1797% (0.63 1.00 0.02 0.52) = 0.180% HG2 ARG+ 78 - QB GLU- 60 6.250% * 0.1461% (0.51 1.00 0.02 3.50) = 0.146% QG2 THR 10 - QB GLU- 101 6.250% * 0.0787% (0.27 1.00 0.02 0.02) = 0.079% QB ALA 13 - QB GLU- 101 6.250% * 0.0759% (0.27 1.00 0.02 0.02) = 0.076% HG2 LYS+ 58 - QB GLU- 101 6.250% * 0.0706% (0.25 1.00 0.02 0.02) = 0.071% HG13 ILE 9 - QB GLU- 101 6.250% * 0.0509% (0.18 1.00 0.02 0.02) = 0.051% HG2 ARG+ 78 - QB GLU- 101 6.250% * 0.0414% (0.14 1.00 0.02 0.02) = 0.041% QB ALA 65 - QB GLU- 101 6.250% * 0.0295% (0.10 1.00 0.02 0.02) = 0.030% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 2304 (1.02, 1.87, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.814, support = 1.88, residual support = 4.48: QG2 THR 62 - QB GLU- 60 10.000% * 57.7528% (0.95 2.48 6.98) = 57.753% kept QG2 THR 106 - QB GLU- 60 10.000% * 23.4234% (0.78 1.23 1.31) = 23.423% kept QG1 VAL 38 - QB GLU- 60 10.000% * 10.7858% (0.59 0.75 0.50) = 10.786% kept QG2 THR 10 - QB GLU- 60 10.000% * 4.7300% (0.14 1.41 1.79) = 4.730% kept QG1 VAL 43 - QB GLU- 60 10.000% * 2.9028% (0.47 0.25 0.02) = 2.903% kept QG2 THR 62 - QB GLU- 101 10.000% * 0.1317% (0.27 0.02 0.02) = 0.132% QG2 THR 106 - QB GLU- 101 10.000% * 0.1076% (0.22 0.02 0.02) = 0.108% QG1 VAL 38 - QB GLU- 101 10.000% * 0.0815% (0.17 0.02 0.02) = 0.081% QG1 VAL 43 - QB GLU- 101 10.000% * 0.0654% (0.13 0.02 0.02) = 0.065% QG2 THR 10 - QB GLU- 101 10.000% * 0.0191% (0.04 0.02 0.02) = 0.019% Peak 2305 (0.87, 1.87, 30.87 ppm): 20 chemical-shift based assignments, quality = 0.757, support = 1.3, residual support = 2.37: QD1 LEU 50 - QB GLU- 60 5.000% * 71.5391% (0.89 1.00 1.76 3.25) = 71.539% kept T QG2 VAL 39 - QB GLU- 60 5.000% * 8.3165% (0.19 10.00 0.10 0.02) = 8.316% kept QG2 VAL 38 - QB GLU- 60 5.000% * 5.4633% (0.40 1.00 0.30 0.50) = 5.463% kept QD1 LEU 7 - QB GLU- 60 5.000% * 5.3939% (0.97 1.00 0.12 0.02) = 5.394% kept QD1 ILE 9 - QB GLU- 60 5.000% * 3.2644% (0.30 1.00 0.24 0.52) = 3.264% kept QD2 LEU 37 - QB GLU- 60 5.000% * 2.7186% (0.63 1.00 0.10 0.02) = 2.719% kept QG1 VAL 114 - QB GLU- 60 5.000% * 0.6386% (0.70 1.00 0.02 0.02) = 0.639% QD1 LEU 68 - QB GLU- 60 5.000% * 0.4979% (0.55 1.00 0.02 0.02) = 0.498% T QG2 VAL 39 - QB GLU- 101 5.000% * 0.4932% (0.05 10.00 0.02 0.02) = 0.493% QD1 LEU 7 - QB GLU- 101 5.000% * 0.2492% (0.27 1.00 0.02 0.02) = 0.249% QD1 LEU 50 - QB GLU- 101 5.000% * 0.2300% (0.25 1.00 0.02 0.02) = 0.230% QG1 VAL 84 - QB GLU- 60 5.000% * 0.2193% (0.24 1.00 0.02 0.02) = 0.219% QG2 ILE 9 - QB GLU- 60 5.000% * 0.1958% (0.22 1.00 0.02 0.52) = 0.196% QG1 VAL 114 - QB GLU- 101 5.000% * 0.1810% (0.20 1.00 0.02 0.02) = 0.181% QD2 LEU 37 - QB GLU- 101 5.000% * 0.1612% (0.18 1.00 0.02 0.02) = 0.161% QD1 LEU 68 - QB GLU- 101 5.000% * 0.1411% (0.16 1.00 0.02 0.02) = 0.141% QG2 VAL 38 - QB GLU- 101 5.000% * 0.1024% (0.11 1.00 0.02 0.02) = 0.102% QD1 ILE 9 - QB GLU- 101 5.000% * 0.0769% (0.08 1.00 0.02 0.02) = 0.077% QG1 VAL 84 - QB GLU- 101 5.000% * 0.0621% (0.07 1.00 0.02 0.02) = 0.062% QG2 ILE 9 - QB GLU- 101 5.000% * 0.0555% (0.06 1.00 0.02 0.02) = 0.055% Peak 2306 (4.89, 1.87, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.958, support = 4.01, residual support = 65.8: O T HA GLU- 60 - QB GLU- 60 25.000% * 99.6888% (0.96 10.0 10.00 4.03 65.98) = 99.689% kept T HA GLU- 60 - QB GLU- 101 25.000% * 0.2825% (0.27 1.0 10.00 0.02 0.02) = 0.282% HA ASP- 83 - QB GLU- 60 25.000% * 0.0224% (0.22 1.0 1.00 0.02 0.02) = 0.022% HA ASP- 83 - QB GLU- 101 25.000% * 0.0063% (0.06 1.0 1.00 0.02 0.02) = 0.006% Peak 2307 (8.51, 2.02, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.399, support = 3.51, residual support = 43.8: HN GLU- 60 - HG3 GLU- 60 25.000% * 65.5869% (0.37 4.68 65.98) = 65.587% kept HN ASN 12 - HG3 GLU- 60 25.000% * 27.1486% (0.47 1.52 2.03) = 27.149% kept HN LEU 68 - HG3 GLU- 60 25.000% * 6.3721% (0.39 0.43 0.02) = 6.372% kept HN TYR 22 - HG3 GLU- 60 25.000% * 0.8924% (0.08 0.30 0.02) = 0.892% Peak 2308 (8.61, 2.02, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.497, support = 4.06, residual support = 15.6: HN LEU 61 - HG3 GLU- 60 20.000% * 66.7969% (0.51 5.31 20.65) = 66.797% kept HN LEU 57 - HG3 GLU- 60 20.000% * 22.3333% (0.45 2.05 8.25) = 22.333% kept HN MET 1 - HG3 GLU- 60 20.000% * 8.1288% (0.51 0.65 0.10) = 8.129% kept HN VAL 82 - HG3 GLU- 60 20.000% * 2.6633% (0.45 0.24 0.02) = 2.663% kept HN GLU- 19 - HG3 GLU- 60 20.000% * 0.0776% (0.16 0.02 0.02) = 0.078% Peak 2309 (9.09, 2.02, 37.01 ppm): 2 chemical-shift based assignments, quality = 0.229, support = 1.53, residual support = 3.4: HN ILE 48 - HG3 GLU- 60 50.000% * 99.3575% (0.23 1.54 3.43) = 99.357% kept HN ARG+ 47 - HG3 GLU- 60 50.000% * 0.6425% (0.11 0.02 0.02) = 0.643% Peak 2310 (8.85, 2.02, 37.01 ppm): 3 chemical-shift based assignments, quality = 0.16, support = 2.33, residual support = 6.63: HN THR 62 - HG3 GLU- 60 33.333% * 94.9145% (0.14 2.45 6.98) = 94.914% kept HN TYR 5 - HG3 GLU- 60 33.333% * 2.7598% (0.51 0.02 0.02) = 2.760% kept HN MET 18 - HG3 GLU- 60 33.333% * 2.3258% (0.43 0.02 0.02) = 2.326% kept Peak 2311 (8.51, 2.34, 37.01 ppm): 4 chemical-shift based assignments, quality = 0.426, support = 3.67, residual support = 46.5: HN GLU- 60 - HG2 GLU- 60 25.000% * 69.9176% (0.42 4.84 65.98) = 69.918% kept HN ASN 12 - HG2 GLU- 60 25.000% * 19.4288% (0.53 1.06 2.03) = 19.429% kept HN LEU 68 - HG2 GLU- 60 25.000% * 6.6483% (0.44 0.44 0.02) = 6.648% kept HN TYR 22 - HG2 GLU- 60 25.000% * 4.0054% (0.09 1.30 0.02) = 4.005% kept Peak 2312 (8.61, 2.34, 37.01 ppm): 5 chemical-shift based assignments, quality = 0.524, support = 4.05, residual support = 14.8: HN LEU 61 - HG2 GLU- 60 20.000% * 62.8958% (0.53 5.60 20.65) = 62.896% kept HN LEU 57 - HG2 GLU- 60 20.000% * 22.2341% (0.57 1.84 8.25) = 22.234% kept HN MET 1 - HG2 GLU- 60 20.000% * 8.1160% (0.51 0.74 0.10) = 8.116% kept HN VAL 82 - HG2 GLU- 60 20.000% * 6.6260% (0.37 0.84 0.02) = 6.626% kept HN GLU- 19 - HG2 GLU- 60 20.000% * 0.1281% (0.30 0.02 0.02) = 0.128% Peak 2313 (9.10, 2.34, 37.01 ppm): 1 chemical-shift based assignment, quality = 0.528, support = 0.885, residual support = 3.43: HN ILE 48 - HG2 GLU- 60 100.000% *100.0000% (0.53 0.88 3.43) = 100.000% kept Peak 2314 (8.61, 1.87, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.935, support = 3.97, residual support = 15.6: HN LEU 61 - QB GLU- 60 10.000% * 67.5049% (0.97 5.27 20.65) = 67.505% kept HN LEU 57 - QB GLU- 60 10.000% * 19.6558% (0.84 1.77 8.25) = 19.656% kept HN MET 1 - QB GLU- 60 10.000% * 8.3656% (0.97 0.65 0.10) = 8.366% kept HN VAL 82 - QB GLU- 60 10.000% * 4.1011% (0.84 0.37 0.02) = 4.101% kept HN GLU- 19 - QB GLU- 60 10.000% * 0.0791% (0.30 0.02 0.02) = 0.079% HN LEU 61 - QB GLU- 101 10.000% * 0.0726% (0.27 0.02 0.02) = 0.073% HN MET 1 - QB GLU- 101 10.000% * 0.0725% (0.27 0.02 0.02) = 0.072% HN VAL 82 - QB GLU- 101 10.000% * 0.0630% (0.24 0.02 0.02) = 0.063% HN LEU 57 - QB GLU- 101 10.000% * 0.0630% (0.24 0.02 0.02) = 0.063% HN GLU- 19 - QB GLU- 101 10.000% * 0.0224% (0.08 0.02 0.02) = 0.022% Peak 2315 (7.62, 1.98, 55.13 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2316 (0.51, 1.77, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 3.51, residual support = 15.2: QD1 LEU 28 - HB2 LEU 61 100.000% *100.0000% (0.51 3.51 15.20) = 100.000% kept Peak 2317 (0.51, 1.25, 41.87 ppm): 1 chemical-shift based assignment, quality = 0.506, support = 2.42, residual support = 15.2: QD1 LEU 28 - HB3 LEU 61 100.000% *100.0000% (0.51 2.42 15.20) = 100.000% kept Peak 2318 (1.55, 1.25, 41.87 ppm): 9 chemical-shift based assignments, quality = 0.5, support = 5.04, residual support = 113.4: O HG LEU 61 - HB3 LEU 61 11.111% * 87.7267% (0.51 10.0 5.61 129.21) = 87.727% kept QG2 THR 10 - HB3 LEU 61 11.111% * 5.0874% (0.45 1.0 1.33 0.72) = 5.087% kept HB3 LYS+ 69 - HB3 LEU 61 11.111% * 3.4345% (0.52 1.0 0.78 0.49) = 3.435% kept HB3 LYS+ 58 - HB3 LEU 61 11.111% * 1.9223% (0.30 1.0 0.74 0.14) = 1.922% kept QD LYS+ 69 - HB3 LEU 61 11.111% * 1.4053% (0.33 1.0 0.49 0.49) = 1.405% kept HD3 LYS+ 20 - HB3 LEU 61 11.111% * 0.3455% (0.51 1.0 0.08 0.02) = 0.345% QD LYS+ 118 - HB3 LEU 61 11.111% * 0.0431% (0.25 1.0 0.02 0.02) = 0.043% QD LYS+ 21 - HB3 LEU 61 11.111% * 0.0197% (0.11 1.0 0.02 0.02) = 0.020% HG3 LYS+ 34 - HB3 LEU 61 11.111% * 0.0155% (0.09 1.0 0.02 0.02) = 0.016% Peak 2319 (1.55, 1.77, 41.87 ppm): 10 chemical-shift based assignments, quality = 0.44, support = 4.99, residual support = 114.4: O HG LEU 61 - HB2 LEU 61 10.000% * 88.5385% (0.45 10.0 1.00 5.55 129.21) = 88.539% kept QG2 THR 10 - HB2 LEU 61 10.000% * 5.0250% (0.44 1.0 1.00 1.15 0.72) = 5.025% kept T HD3 LYS+ 20 - HB2 LEU 61 10.000% * 3.4868% (0.45 1.0 10.00 0.08 0.02) = 3.487% kept HB3 LYS+ 58 - HB2 LEU 61 10.000% * 1.9670% (0.32 1.0 1.00 0.62 0.14) = 1.967% kept QD LYS+ 69 - HB2 LEU 61 10.000% * 0.4913% (0.45 1.0 1.00 0.11 0.49) = 0.491% HB3 LYS+ 69 - HB2 LEU 61 10.000% * 0.3901% (0.49 1.0 1.00 0.08 0.49) = 0.390% HG3 LYS+ 34 - HB2 LEU 61 10.000% * 0.0348% (0.18 1.0 1.00 0.02 0.02) = 0.035% QD LYS+ 118 - HB2 LEU 61 10.000% * 0.0284% (0.14 1.0 1.00 0.02 0.02) = 0.028% QD LYS+ 58 - HB2 LEU 61 10.000% * 0.0202% (0.10 1.0 1.00 0.02 0.14) = 0.020% HG2 ARG+ 47 - HB2 LEU 61 10.000% * 0.0179% (0.09 1.0 1.00 0.02 0.28) = 0.018% Peak 2320 (4.65, 1.77, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.498, support = 5.15, residual support = 123.0: O T HA LEU 61 - HB2 LEU 61 16.667% * 95.1666% (0.50 10.0 10.00 5.38 129.21) = 95.167% kept HA ARG+ 47 - HB2 LEU 61 16.667% * 3.0447% (0.51 1.0 1.00 0.62 0.28) = 3.045% kept HA SER 67 - HB2 LEU 61 16.667% * 1.6367% (0.50 1.0 1.00 0.34 0.02) = 1.637% kept HA PRO 17 - HB2 LEU 61 16.667% * 0.0716% (0.37 1.0 1.00 0.02 0.02) = 0.072% HA ASP- 15 - HB2 LEU 61 16.667% * 0.0558% (0.29 1.0 1.00 0.02 0.02) = 0.056% HA MET 18 - HB2 LEU 61 16.667% * 0.0246% (0.13 1.0 1.00 0.02 0.02) = 0.025% Peak 2321 (4.65, 1.25, 41.87 ppm): 6 chemical-shift based assignments, quality = 0.497, support = 5.37, residual support = 126.5: O T HA LEU 61 - HB3 LEU 61 16.667% * 97.8831% (0.50 10.0 10.00 5.48 129.21) = 97.883% kept HA ARG+ 47 - HB3 LEU 61 16.667% * 1.8626% (0.51 1.0 1.00 0.37 0.28) = 1.863% kept HA SER 67 - HB3 LEU 61 16.667% * 0.0979% (0.50 1.0 1.00 0.02 0.02) = 0.098% HA PRO 17 - HB3 LEU 61 16.667% * 0.0737% (0.37 1.0 1.00 0.02 0.02) = 0.074% HA ASP- 15 - HB3 LEU 61 16.667% * 0.0574% (0.29 1.0 1.00 0.02 0.02) = 0.057% HA MET 18 - HB3 LEU 61 16.667% * 0.0253% (0.13 1.0 1.00 0.02 0.02) = 0.025% Peak 2322 (4.65, 0.75, 25.04 ppm): 6 chemical-shift based assignments, quality = 0.784, support = 3.93, residual support = 101.5: T HA LEU 61 - QD1 LEU 61 16.667% * 78.4782% (0.75 10.00 4.88 129.21) = 78.478% kept T HA ARG+ 47 - QD1 LEU 61 16.667% * 21.2499% (0.91 10.00 0.45 0.28) = 21.250% kept HA PRO 17 - QD1 LEU 61 16.667% * 0.0905% (0.87 1.00 0.02 0.02) = 0.090% HA ASP- 15 - QD1 LEU 61 16.667% * 0.0785% (0.75 1.00 0.02 0.02) = 0.078% HA SER 67 - QD1 LEU 61 16.667% * 0.0785% (0.75 1.00 0.02 0.02) = 0.078% HA THR 42 - QD1 LEU 61 16.667% * 0.0244% (0.23 1.00 0.02 0.02) = 0.024% Peak 2323 (8.60, 1.77, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.398, support = 6.26, residual support = 120.1: O HN LEU 61 - HB2 LEU 61 20.000% * 92.9501% (0.39 10.0 6.69 129.21) = 92.950% kept HN LEU 57 - HB2 LEU 61 20.000% * 5.2906% (0.51 1.0 0.89 0.28) = 5.291% kept HN MET 1 - HB2 LEU 61 20.000% * 1.1424% (0.37 1.0 0.26 0.02) = 1.142% kept HN VAL 82 - HB2 LEU 61 20.000% * 0.5286% (0.23 1.0 0.19 0.02) = 0.529% HN GLU- 19 - HB2 LEU 61 20.000% * 0.0883% (0.37 1.0 0.02 0.02) = 0.088% Peak 2324 (8.61, 1.25, 41.87 ppm): 5 chemical-shift based assignments, quality = 0.494, support = 6.39, residual support = 121.3: O HN LEU 61 - HB3 LEU 61 20.000% * 93.9006% (0.50 10.0 6.77 129.21) = 93.901% kept HN LEU 57 - HB3 LEU 61 20.000% * 4.1804% (0.50 1.0 0.89 0.28) = 4.180% kept HN MET 1 - HB3 LEU 61 20.000% * 1.1906% (0.49 1.0 0.26 0.02) = 1.191% kept HN VAL 82 - HB3 LEU 61 20.000% * 0.6849% (0.37 1.0 0.19 0.02) = 0.685% HN GLU- 19 - HB3 LEU 61 20.000% * 0.0436% (0.23 1.0 0.02 0.02) = 0.044% Peak 2325 (8.60, 0.75, 25.04 ppm): 5 chemical-shift based assignments, quality = 0.73, support = 5.39, residual support = 110.4: HN LEU 61 - QD1 LEU 61 20.000% * 85.3950% (0.72 6.24 129.21) = 85.395% kept HN LEU 57 - QD1 LEU 61 20.000% * 9.4219% (0.92 0.54 0.28) = 9.422% kept HN MET 1 - QD1 LEU 61 20.000% * 3.3657% (0.68 0.26 0.02) = 3.366% kept HN VAL 82 - QD1 LEU 61 20.000% * 1.5572% (0.42 0.19 0.02) = 1.557% kept HN GLU- 19 - QD1 LEU 61 20.000% * 0.2602% (0.68 0.02 0.02) = 0.260% Peak 2326 (8.36, 0.75, 25.04 ppm): 10 chemical-shift based assignments, quality = 0.586, support = 1.09, residual support = 1.17: HN LEU 50 - QD1 LEU 61 10.000% * 33.9918% (0.42 1.79 2.52) = 33.992% kept HN ASN 88 - QD1 LEU 61 10.000% * 23.2939% (0.46 1.13 0.93) = 23.294% kept HN THR 11 - QD1 LEU 61 10.000% * 20.6933% (0.75 0.61 0.44) = 20.693% kept HN ASP- 104 - QD1 LEU 61 10.000% * 19.0314% (0.91 0.47 0.02) = 19.031% kept HN ASP- 105 - QD1 LEU 61 10.000% * 1.5857% (0.46 0.08 0.02) = 1.586% kept HN VAL 4 - QD1 LEU 61 10.000% * 0.5824% (0.65 0.02 0.02) = 0.582% HN GLU- 3 - QD1 LEU 61 10.000% * 0.3182% (0.35 0.02 0.02) = 0.318% HN ASP- 112 - QD1 LEU 61 10.000% * 0.1678% (0.19 0.02 0.02) = 0.168% HN ASP- 83 - QD1 LEU 61 10.000% * 0.1678% (0.19 0.02 0.02) = 0.168% HN GLU- 101 - QD1 LEU 61 10.000% * 0.1678% (0.19 0.02 0.02) = 0.168% Peak 2328 (8.61, 1.54, 26.98 ppm): 5 chemical-shift based assignments, quality = 0.95, support = 5.48, residual support = 112.0: HN LEU 61 - HG LEU 61 20.000% * 86.6749% (0.96 6.25 129.21) = 86.675% kept HN LEU 57 - HG LEU 61 20.000% * 7.6598% (0.96 0.55 0.28) = 7.660% kept HN MET 1 - HG LEU 61 20.000% * 3.5147% (0.94 0.26 0.02) = 3.515% kept HN VAL 82 - HG LEU 61 20.000% * 2.0219% (0.72 0.19 0.02) = 2.022% kept HN GLU- 19 - HG LEU 61 20.000% * 0.1288% (0.44 0.02 0.02) = 0.129% Peak 2329 (8.61, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2330 (8.09, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2331 (8.82, 0.81, 63.87 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2332 (0.49, 4.49, 61.93 ppm): 1 chemical-shift based assignment, quality = 0.479, support = 2.66, residual support = 7.82: QD1 LEU 28 - HA THR 62 100.000% *100.0000% (0.48 2.66 7.82) = 100.000% kept Peak 2333 (8.82, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2334 (8.82, 4.49, 61.93 ppm): 2 chemical-shift based assignments, quality = 0.815, support = 5.14, residual support = 21.8: O HN THR 62 - HA THR 62 50.000% * 95.8285% (0.82 10.0 5.32 22.77) = 95.829% kept HN ARG+ 78 - HA THR 62 50.000% * 4.1715% (0.64 1.0 1.12 0.02) = 4.171% kept Peak 2335 (7.25, 4.27, 29.57 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2336 (2.60, 3.53, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.724, support = 4.93, residual support = 63.5: QB ASN 29 - HA2 GLY 64 12.500% * 78.4804% (0.69 6.00 80.77) = 78.480% kept HB3 ASP- 75 - HA2 GLY 64 12.500% * 19.0434% (0.90 1.12 0.75) = 19.043% kept HB3 ASP- 6 - HA2 GLY 64 12.500% * 1.1289% (0.76 0.08 0.02) = 1.129% kept HB3 HIS 80 - HA2 GLY 64 12.500% * 0.3354% (0.89 0.02 0.02) = 0.335% HB3 ASP- 93 - HA2 GLY 64 12.500% * 0.3237% (0.86 0.02 0.02) = 0.324% HB3 TYR 5 - HA2 GLY 64 12.500% * 0.2858% (0.76 0.02 0.02) = 0.286% QE LYS+ 99 - HA2 GLY 64 12.500% * 0.2740% (0.73 0.02 0.02) = 0.274% QG MET 18 - HA2 GLY 64 12.500% * 0.1284% (0.34 0.02 0.02) = 0.128% Peak 2337 (2.09, 3.53, 46.72 ppm): 7 chemical-shift based assignments, quality = 0.853, support = 6.44, residual support = 88.6: T HB2 LEU 28 - HA2 GLY 64 14.286% * 94.3171% (0.86 10.00 6.78 93.83) = 94.317% kept HG3 GLN 56 - HA2 GLY 64 14.286% * 4.7862% (0.90 1.00 0.97 1.95) = 4.786% kept HB2 GLN 56 - HA2 GLY 64 14.286% * 0.7703% (0.18 1.00 0.78 1.95) = 0.770% HB VAL 43 - HA2 GLY 64 14.286% * 0.0645% (0.59 1.00 0.02 0.02) = 0.064% HB2 LEU 31 - HA2 GLY 64 14.286% * 0.0222% (0.20 1.00 0.02 0.02) = 0.022% HB VAL 38 - HA2 GLY 64 14.286% * 0.0222% (0.20 1.00 0.02 0.02) = 0.022% HB2 LYS+ 34 - HA2 GLY 64 14.286% * 0.0175% (0.16 1.00 0.02 0.02) = 0.017% Peak 2338 (1.34, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.859, support = 5.63, residual support = 72.9: HB3 LEU 28 - HA2 GLY 64 10.000% * 77.4478% (0.89 6.78 93.83) = 77.448% kept QG2 THR 10 - HA2 GLY 64 10.000% * 19.9059% (0.82 1.88 0.98) = 19.906% kept HB3 LEU 7 - HA2 GLY 64 10.000% * 1.4164% (0.44 0.25 0.02) = 1.416% kept HB2 LYS+ 20 - HA2 GLY 64 10.000% * 0.2284% (0.89 0.02 0.02) = 0.228% QG LYS+ 120 - HA2 GLY 64 10.000% * 0.2089% (0.81 0.02 0.02) = 0.209% HB3 LEU 35 - HA2 GLY 64 10.000% * 0.2089% (0.81 0.02 0.02) = 0.209% QG LYS+ 109 - HA2 GLY 64 10.000% * 0.1692% (0.66 0.02 0.02) = 0.169% HG3 ARG+ 47 - HA2 GLY 64 10.000% * 0.1692% (0.66 0.02 0.02) = 0.169% HG3 LYS+ 58 - HA2 GLY 64 10.000% * 0.1319% (0.51 0.02 0.02) = 0.132% HG2 LYS+ 20 - HA2 GLY 64 10.000% * 0.1134% (0.44 0.02 0.02) = 0.113% Peak 2339 (0.80, 3.53, 46.72 ppm): 3 chemical-shift based assignments, quality = 0.895, support = 7.75, residual support = 91.9: T QD2 LEU 28 - HA2 GLY 64 33.333% * 97.9038% (0.90 10.00 7.91 93.83) = 97.904% kept QD2 LEU 7 - HA2 GLY 64 33.333% * 1.6946% (0.88 1.00 0.36 0.02) = 1.695% kept QD2 LEU 61 - HA2 GLY 64 33.333% * 0.4016% (0.48 1.00 0.15 0.02) = 0.402% Peak 2340 (0.51, 3.53, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.905, support = 9.01, residual support = 93.8: QD1 LEU 28 - HA2 GLY 64 100.000% *100.0000% (0.91 9.01 93.83) = 100.000% kept Peak 2341 (2.60, 3.84, 46.72 ppm): 8 chemical-shift based assignments, quality = 0.707, support = 5.48, residual support = 74.3: T QB ASN 29 - HA1 GLY 64 12.500% * 91.8576% (0.70 10.00 5.87 80.77) = 91.858% kept HB3 ASP- 75 - HA1 GLY 64 12.500% * 7.2672% (0.91 1.00 1.22 0.75) = 7.267% kept HB3 ASP- 6 - HA1 GLY 64 12.500% * 0.4020% (0.76 1.00 0.08 0.02) = 0.402% HB3 HIS 80 - HA1 GLY 64 12.500% * 0.1178% (0.90 1.00 0.02 0.02) = 0.118% HB3 ASP- 93 - HA1 GLY 64 12.500% * 0.1137% (0.86 1.00 0.02 0.02) = 0.114% HB3 TYR 5 - HA1 GLY 64 12.500% * 0.1004% (0.76 1.00 0.02 0.02) = 0.100% QE LYS+ 99 - HA1 GLY 64 12.500% * 0.0962% (0.73 1.00 0.02 0.02) = 0.096% QG MET 18 - HA1 GLY 64 12.500% * 0.0451% (0.34 1.00 0.02 0.02) = 0.045% Peak 2342 (2.09, 3.84, 46.72 ppm): 7 chemical-shift based assignments, quality = 0.85, support = 5.7, residual support = 86.3: T HB2 LEU 28 - HA1 GLY 64 14.286% * 91.8598% (0.86 10.00 6.11 93.83) = 91.860% kept HG3 GLN 56 - HA1 GLY 64 14.286% * 5.9441% (0.91 1.00 1.24 1.95) = 5.944% kept HB2 GLN 56 - HA1 GLY 64 14.286% * 1.1256% (0.18 1.00 1.17 1.95) = 1.126% kept T HB2 LEU 31 - HA1 GLY 64 14.286% * 0.9691% (0.20 10.00 0.09 0.02) = 0.969% HB VAL 43 - HA1 GLY 64 14.286% * 0.0628% (0.59 1.00 0.02 0.02) = 0.063% HB VAL 38 - HA1 GLY 64 14.286% * 0.0216% (0.20 1.00 0.02 0.02) = 0.022% HB2 LYS+ 34 - HA1 GLY 64 14.286% * 0.0170% (0.16 1.00 0.02 0.02) = 0.017% Peak 2343 (1.34, 3.84, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.851, support = 4.76, residual support = 66.8: HB3 LEU 28 - HA1 GLY 64 10.000% * 70.9493% (0.90 6.11 93.83) = 70.949% kept QG2 THR 10 - HA1 GLY 64 10.000% * 20.0560% (0.83 1.86 0.98) = 20.056% kept HG3 ARG+ 47 - HA1 GLY 64 10.000% * 6.4547% (0.66 0.75 0.02) = 6.455% kept HB3 LEU 7 - HA1 GLY 64 10.000% * 1.4608% (0.44 0.25 0.02) = 1.461% kept HB2 LYS+ 20 - HA1 GLY 64 10.000% * 0.2323% (0.90 0.02 0.02) = 0.232% QG LYS+ 120 - HA1 GLY 64 10.000% * 0.2126% (0.82 0.02 0.02) = 0.213% HB3 LEU 35 - HA1 GLY 64 10.000% * 0.2126% (0.82 0.02 0.02) = 0.213% QG LYS+ 109 - HA1 GLY 64 10.000% * 0.1721% (0.66 0.02 0.02) = 0.172% HG3 LYS+ 58 - HA1 GLY 64 10.000% * 0.1342% (0.52 0.02 0.02) = 0.134% HG2 LYS+ 20 - HA1 GLY 64 10.000% * 0.1154% (0.44 0.02 0.02) = 0.115% Peak 2344 (0.80, 3.84, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.759, support = 6.73, residual support = 88.0: QD2 LEU 28 - HA1 GLY 64 25.000% * 93.8035% (0.76 7.16 93.83) = 93.804% kept QD2 LEU 7 - HA1 GLY 64 25.000% * 4.2060% (0.70 0.35 0.02) = 4.206% kept QD2 LEU 61 - HA1 GLY 64 25.000% * 1.9420% (0.73 0.15 0.02) = 1.942% kept HG LEU 71 - HA1 GLY 64 25.000% * 0.0484% (0.14 0.02 0.02) = 0.048% Peak 2345 (0.50, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.864, support = 8.71, residual support = 93.8: QD1 LEU 28 - HA1 GLY 64 100.000% *100.0000% (0.86 8.71 93.83) = 100.000% kept Peak 2346 (4.31, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.5, support = 2.91, residual support = 17.8: HB2 SER 27 - HA2 GLY 64 10.000% * 35.5295% (0.48 3.49 4.23) = 35.530% kept HA ASP- 55 - HA2 GLY 64 10.000% * 23.1543% (0.81 1.33 0.75) = 23.154% kept HA ASN 29 - HA2 GLY 64 10.000% * 19.4156% (0.16 5.73 80.77) = 19.416% kept HA ASP- 75 - HA2 GLY 64 10.000% * 16.2380% (0.62 1.22 0.75) = 16.238% kept HA LYS+ 66 - HA2 GLY 64 10.000% * 4.6778% (0.20 1.09 5.78) = 4.678% kept HA VAL 82 - HA2 GLY 64 10.000% * 0.3738% (0.88 0.02 0.02) = 0.374% HA SER 95 - HA2 GLY 64 10.000% * 0.3359% (0.79 0.02 0.02) = 0.336% HA LYS+ 109 - HA2 GLY 64 10.000% * 0.1077% (0.25 0.02 0.02) = 0.108% HA LYS+ 69 - HA2 GLY 64 10.000% * 0.1077% (0.25 0.02 0.02) = 0.108% HA THR 111 - HA2 GLY 64 10.000% * 0.0598% (0.14 0.02 0.02) = 0.060% Peak 2347 (4.69, 3.53, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.77, support = 3.93, residual support = 5.43: HA SER 27 - HA2 GLY 64 20.000% * 57.3242% (0.90 4.50 4.23) = 57.324% kept HA ASP- 63 - HA2 GLY 64 20.000% * 32.3904% (0.59 3.89 9.22) = 32.390% kept HA ASN 88 - HA2 GLY 64 20.000% * 8.9683% (0.69 0.91 0.24) = 8.968% kept HA ASP- 52 - HA2 GLY 64 20.000% * 1.1023% (0.20 0.39 0.02) = 1.102% kept HA MET 18 - HA2 GLY 64 20.000% * 0.2148% (0.76 0.02 0.02) = 0.215% Peak 2348 (4.32, 3.84, 46.72 ppm): 9 chemical-shift based assignments, quality = 0.748, support = 2.16, residual support = 16.3: T HA ASP- 55 - HA1 GLY 64 11.111% * 48.7407% (0.91 10.00 1.73 0.75) = 48.741% kept T HA ASP- 75 - HA1 GLY 64 11.111% * 28.4184% (0.82 10.00 1.12 0.75) = 28.418% kept T HA ASN 29 - HA1 GLY 64 11.111% * 19.2504% (0.31 10.00 4.80 80.77) = 19.250% kept HB2 SER 27 - HA1 GLY 64 11.111% * 2.2039% (0.28 1.00 2.53 4.23) = 2.204% kept HA LYS+ 66 - HA1 GLY 64 11.111% * 1.2504% (0.38 1.00 1.08 5.78) = 1.250% kept HA SER 95 - HA1 GLY 64 11.111% * 0.0559% (0.91 1.00 0.02 0.02) = 0.056% HA VAL 82 - HA1 GLY 64 11.111% * 0.0452% (0.73 1.00 0.02 0.02) = 0.045% HA LYS+ 69 - HA1 GLY 64 11.111% * 0.0275% (0.44 1.00 0.02 0.02) = 0.027% HA LYS+ 109 - HA1 GLY 64 11.111% * 0.0076% (0.12 1.00 0.02 0.02) = 0.008% Peak 2349 (4.69, 3.84, 46.72 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 3.2, residual support = 5.92: HA ASP- 63 - HA1 GLY 64 20.000% * 44.8706% (0.79 3.71 9.22) = 44.871% kept HA SER 27 - HA1 GLY 64 20.000% * 41.6096% (0.79 3.44 4.23) = 41.610% kept HA ASN 88 - HA1 GLY 64 20.000% * 11.1906% (0.86 0.85 0.24) = 11.191% kept HA ASP- 52 - HA1 GLY 64 20.000% * 2.1601% (0.38 0.38 0.02) = 2.160% kept HA MET 18 - HA1 GLY 64 20.000% * 0.1692% (0.55 0.02 0.02) = 0.169% Peak 2350 (7.99, 3.84, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.818, support = 4.61, residual support = 25.1: O HN ALA 65 - HA1 GLY 64 25.000% * 99.8187% (0.82 10.0 4.62 25.16) = 99.819% kept HD21 ASN 12 - HA1 GLY 64 25.000% * 0.0720% (0.59 1.0 0.02 0.02) = 0.072% HN ALA 24 - HA1 GLY 64 25.000% * 0.0675% (0.55 1.0 0.02 0.02) = 0.068% HN LYS+ 109 - HA1 GLY 64 25.000% * 0.0418% (0.34 1.0 0.02 0.02) = 0.042% Peak 2351 (8.17, 3.84, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.472, support = 3.32, residual support = 15.8: O HN GLY 64 - HA1 GLY 64 10.000% * 95.0100% (0.48 10.0 3.48 16.59) = 95.010% kept HN LEU 31 - HA1 GLY 64 10.000% * 2.1076% (0.44 1.0 0.48 0.02) = 2.108% kept HN GLY 86 - HA1 GLY 64 10.000% * 1.3021% (0.48 1.0 0.27 0.02) = 1.302% kept HN GLY 108 - HA1 GLY 64 10.000% * 0.7954% (0.82 1.0 0.10 0.02) = 0.795% HN LYS+ 99 - HA1 GLY 64 10.000% * 0.1620% (0.82 1.0 0.02 0.02) = 0.162% HN TYR 107 - HA1 GLY 64 10.000% * 0.1508% (0.76 1.0 0.02 0.02) = 0.151% HN MET 96 - HA1 GLY 64 10.000% * 0.1508% (0.76 1.0 0.02 0.02) = 0.151% HN SER 113 - HA1 GLY 64 10.000% * 0.1240% (0.63 1.0 0.02 0.02) = 0.124% HN GLY 87 - HA1 GLY 64 10.000% * 0.1022% (0.52 1.0 0.02 0.02) = 0.102% HN ALA 116 - HA1 GLY 64 10.000% * 0.0950% (0.48 1.0 0.02 0.02) = 0.095% Peak 2352 (7.37, 3.84, 46.72 ppm): 3 chemical-shift based assignments, quality = 0.661, support = 2.9, residual support = 5.13: HN LYS+ 66 - HA1 GLY 64 33.333% * 88.8185% (0.70 3.18 5.78) = 88.819% kept HD22 ASN 12 - HA1 GLY 64 33.333% * 10.8535% (0.38 0.72 0.02) = 10.853% kept QE PHE 16 - HA1 GLY 64 33.333% * 0.3280% (0.41 0.02 0.02) = 0.328% Peak 2353 (7.05, 3.84, 46.72 ppm): 2 chemical-shift based assignments, quality = 0.589, support = 7.73, residual support = 80.5: HD22 ASN 29 - HA1 GLY 64 50.000% * 99.6335% (0.59 7.76 80.77) = 99.634% kept QD TYR 100 - HA1 GLY 64 50.000% * 0.3665% (0.84 0.02 0.02) = 0.366% Peak 2354 (9.33, 3.84, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.445, support = 8.84, residual support = 80.8: HN ASN 29 - HA1 GLY 64 100.000% *100.0000% (0.44 8.84 80.77) = 100.000% kept Peak 2355 (7.99, 3.53, 46.72 ppm): 4 chemical-shift based assignments, quality = 0.904, support = 4.52, residual support = 25.1: O HN ALA 65 - HA2 GLY 64 25.000% * 99.8146% (0.91 10.0 4.53 25.16) = 99.815% kept HN ALA 24 - HA2 GLY 64 25.000% * 0.0836% (0.76 1.0 0.02 0.02) = 0.084% HN LYS+ 109 - HA2 GLY 64 25.000% * 0.0607% (0.55 1.0 0.02 0.02) = 0.061% HD21 ASN 12 - HA2 GLY 64 25.000% * 0.0411% (0.37 1.0 0.02 0.02) = 0.041% Peak 2356 (8.18, 3.53, 46.72 ppm): 10 chemical-shift based assignments, quality = 0.688, support = 3.29, residual support = 16.2: O HN GLY 64 - HA2 GLY 64 10.000% * 97.9067% (0.69 10.0 3.35 16.59) = 97.907% kept HN GLY 86 - HA2 GLY 64 10.000% * 1.3418% (0.69 1.0 0.27 0.02) = 1.342% kept HN LYS+ 99 - HA2 GLY 64 10.000% * 0.1278% (0.91 1.0 0.02 0.02) = 0.128% HN GLY 108 - HA2 GLY 64 10.000% * 0.1278% (0.91 1.0 0.02 0.02) = 0.128% HN MET 96 - HA2 GLY 64 10.000% * 0.1256% (0.89 1.0 0.02 0.02) = 0.126% HN GLY 87 - HA2 GLY 64 10.000% * 0.1026% (0.73 1.0 0.02 0.02) = 0.103% HN LEU 31 - HA2 GLY 64 10.000% * 0.0930% (0.66 1.0 0.02 0.02) = 0.093% HN TYR 107 - HA2 GLY 64 10.000% * 0.0777% (0.55 1.0 0.02 0.02) = 0.078% HN SER 113 - HA2 GLY 64 10.000% * 0.0574% (0.41 1.0 0.02 0.02) = 0.057% HN ALA 116 - HA2 GLY 64 10.000% * 0.0395% (0.28 1.0 0.02 0.02) = 0.040% Peak 2357 (8.31, 3.53, 46.72 ppm): 9 chemical-shift based assignments, quality = 0.707, support = 3.93, residual support = 69.6: HN LEU 28 - HA2 GLY 64 11.111% * 73.7086% (0.76 4.82 93.83) = 73.709% kept HN GLN 56 - HA2 GLY 64 11.111% * 21.1480% (0.62 1.68 1.95) = 21.148% kept HN ASP- 55 - HA2 GLY 64 11.111% * 2.3394% (0.14 0.83 0.75) = 2.339% kept HN MET 102 - HA2 GLY 64 11.111% * 1.7527% (0.73 0.12 0.02) = 1.753% kept HN ASP- 83 - HA2 GLY 64 11.111% * 0.4784% (0.20 0.12 0.02) = 0.478% HN VAL 39 - HA2 GLY 64 11.111% * 0.3283% (0.81 0.02 0.02) = 0.328% HN ASP- 112 - HA2 GLY 64 11.111% * 0.0815% (0.20 0.02 0.02) = 0.082% HN SER 103 - HA2 GLY 64 11.111% * 0.0815% (0.20 0.02 0.02) = 0.082% HN GLU- 101 - HA2 GLY 64 11.111% * 0.0815% (0.20 0.02 0.02) = 0.082% Peak 2359 (9.34, 3.53, 46.72 ppm): 1 chemical-shift based assignment, quality = 0.694, support = 9.29, residual support = 80.8: HN ASN 29 - HA2 GLY 64 100.000% *100.0000% (0.69 9.29 80.77) = 100.000% kept Peak 2360 (3.88, 4.35, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 0.815, residual support = 0.552: HB3 SER 67 - HA ALA 65 10.000% * 62.1891% (0.75 1.17 0.81) = 62.189% kept HA LEU 68 - HA ALA 65 10.000% * 19.0736% (0.82 0.32 0.18) = 19.074% kept HA LYS+ 33 - HA ALA 65 10.000% * 10.1300% (0.77 0.18 0.02) = 10.130% kept HB3 SER 27 - HA ALA 65 10.000% * 3.4747% (0.22 0.22 0.39) = 3.475% kept HB3 SER 45 - HA ALA 65 10.000% * 1.1764% (0.82 0.02 0.02) = 1.176% kept HA VAL 38 - HA ALA 65 10.000% * 1.0204% (0.72 0.02 0.02) = 1.020% kept HA1 GLY 108 - HA ALA 65 10.000% * 0.9739% (0.68 0.02 0.02) = 0.974% HA VAL 39 - HA ALA 65 10.000% * 0.7215% (0.51 0.02 0.02) = 0.721% QB SER 95 - HA ALA 65 10.000% * 0.6203% (0.43 0.02 0.02) = 0.620% HB THR 41 - HA ALA 65 10.000% * 0.6203% (0.43 0.02 0.02) = 0.620% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 2361 (3.86, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2362 (4.69, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2363 (7.98, 4.35, 52.55 ppm): 4 chemical-shift based assignments, quality = 0.635, support = 3.25, residual support = 8.25: O HN ALA 65 - HA ALA 65 25.000% * 96.3991% (0.65 10.0 3.35 8.56) = 96.399% kept HN ALA 24 - HA ALA 65 25.000% * 2.6184% (0.37 1.0 0.96 0.02) = 2.618% kept HD21 ASN 12 - HA ALA 65 25.000% * 0.9529% (0.75 1.0 0.17 0.02) = 0.953% HN LYS+ 109 - HA ALA 65 25.000% * 0.0296% (0.20 1.0 0.02 0.02) = 0.030% Peak 2364 (7.37, 4.35, 52.55 ppm): 3 chemical-shift based assignments, quality = 0.642, support = 4.44, residual support = 19.9: O HN LYS+ 66 - HA ALA 65 33.333% * 97.2472% (0.65 10.0 4.54 20.42) = 97.247% kept HD22 ASN 12 - HA ALA 65 33.333% * 2.6876% (0.40 1.0 0.90 0.02) = 2.688% kept QE PHE 16 - HA ALA 65 33.333% * 0.0652% (0.43 1.0 0.02 0.02) = 0.065% Peak 2365 (7.51, 4.35, 52.55 ppm): 1 chemical-shift based assignment, quality = 0.775, support = 3.2, residual support = 16.6: HD21 ASN 29 - HA ALA 65 100.000% *100.0000% (0.77 3.20 16.59) = 100.000% kept Peak 2366 (7.05, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2367 (7.37, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2368 (7.49, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2369 (7.98, 1.40, 60.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2370 (4.33, 1.60, 29.90 ppm): 9 chemical-shift based assignments, quality = 0.775, support = 3.84, residual support = 55.9: HA LYS+ 66 - QD LYS+ 66 11.111% * 56.5203% (0.88 5.62 86.05) = 56.520% kept HA ASN 29 - QD LYS+ 66 11.111% * 12.8407% (0.84 1.33 2.81) = 12.841% kept HA ALA 65 - QD LYS+ 66 11.111% * 12.3618% (0.52 2.09 20.42) = 12.362% kept HA ASP- 75 - QD LYS+ 66 11.111% * 7.7922% (0.76 0.89 0.13) = 7.792% kept HB2 SER 67 - QD LYS+ 66 11.111% * 6.9708% (0.28 2.17 60.74) = 6.971% kept HA LYS+ 69 - QD LYS+ 66 11.111% * 3.2066% (0.90 0.31 3.28) = 3.207% kept HA SER 95 - QD LYS+ 66 11.111% * 0.1349% (0.59 0.02 0.02) = 0.135% HA ASP- 55 - QD LYS+ 66 11.111% * 0.1265% (0.55 0.02 0.02) = 0.126% HA VAL 82 - QD LYS+ 66 11.111% * 0.0464% (0.20 0.02 0.02) = 0.046% Peak 2371 (1.53, 1.42, 26.34 ppm): 18 chemical-shift based assignments, quality = 0.641, support = 1.73, residual support = 2.64: QG2 THR 10 - HG2 LYS+ 66 5.556% * 20.5303% (0.83 1.87 2.82) = 20.530% kept HB3 LYS+ 69 - HG3 LYS+ 66 5.556% * 17.7958% (0.64 2.10 3.28) = 17.796% kept HB3 LYS+ 69 - HG2 LYS+ 66 5.556% * 17.6371% (0.64 2.09 3.28) = 17.637% kept QG2 THR 10 - HG3 LYS+ 66 5.556% * 17.5404% (0.83 1.60 2.82) = 17.540% kept HB3 LYS+ 58 - HG3 LYS+ 66 5.556% * 6.4867% (0.48 1.03 0.54) = 6.487% kept HB3 LYS+ 58 - HG2 LYS+ 66 5.556% * 6.4443% (0.48 1.02 0.54) = 6.444% kept QD LYS+ 69 - HG3 LYS+ 66 5.556% * 5.0993% (0.21 1.86 3.28) = 5.099% kept QD LYS+ 69 - HG2 LYS+ 66 5.556% * 5.0531% (0.21 1.85 3.28) = 5.053% kept HG LEU 61 - HG3 LYS+ 66 5.556% * 1.8474% (0.75 0.19 0.02) = 1.847% kept QD LYS+ 118 - HG3 LYS+ 66 5.556% * 0.2273% (0.86 0.02 0.02) = 0.227% QD LYS+ 118 - HG2 LYS+ 66 5.556% * 0.2268% (0.86 0.02 0.02) = 0.227% HD3 LYS+ 20 - HG3 LYS+ 66 5.556% * 0.1972% (0.75 0.02 0.02) = 0.197% HD3 LYS+ 20 - HG2 LYS+ 66 5.556% * 0.1968% (0.75 0.02 0.02) = 0.197% HG LEU 61 - HG2 LYS+ 66 5.556% * 0.1968% (0.75 0.02 0.02) = 0.197% QD LYS+ 21 - HG3 LYS+ 66 5.556% * 0.1593% (0.60 0.02 0.02) = 0.159% QD LYS+ 21 - HG2 LYS+ 66 5.556% * 0.1590% (0.60 0.02 0.02) = 0.159% QD LYS+ 32 - HG3 LYS+ 66 5.556% * 0.1012% (0.38 0.02 0.10) = 0.101% QD LYS+ 32 - HG2 LYS+ 66 5.556% * 0.1010% (0.38 0.02 0.10) = 0.101% Peak 2372 (1.78, 1.42, 26.34 ppm): 18 chemical-shift based assignments, quality = 0.901, support = 4.29, residual support = 82.0: O HB3 LYS+ 66 - HG3 LYS+ 66 5.556% * 47.6834% (0.93 10.0 3.98 86.05) = 47.683% kept O HB3 LYS+ 66 - HG2 LYS+ 66 5.556% * 47.5776% (0.93 10.0 4.95 86.05) = 47.578% kept HB3 LYS+ 58 - HG3 LYS+ 66 5.556% * 1.1594% (0.44 1.0 1.03 0.54) = 1.159% kept HB3 LYS+ 58 - HG2 LYS+ 66 5.556% * 1.1519% (0.44 1.0 1.02 0.54) = 1.152% kept QG2 THR 10 - HG2 LYS+ 66 5.556% * 1.1300% (0.24 1.0 1.87 2.82) = 1.130% kept QG2 THR 10 - HG3 LYS+ 66 5.556% * 0.9655% (0.24 1.0 1.60 2.82) = 0.965% HD2 LYS+ 20 - HG3 LYS+ 66 5.556% * 0.0476% (0.93 1.0 0.02 0.02) = 0.048% HD2 LYS+ 20 - HG2 LYS+ 66 5.556% * 0.0475% (0.93 1.0 0.02 0.02) = 0.047% HB2 LEU 61 - HG3 LYS+ 66 5.556% * 0.0440% (0.86 1.0 0.02 0.02) = 0.044% HB2 LEU 61 - HG2 LYS+ 66 5.556% * 0.0439% (0.86 1.0 0.02 0.02) = 0.044% QB GLU- 3 - HG3 LYS+ 66 5.556% * 0.0428% (0.84 1.0 0.02 0.02) = 0.043% QB GLU- 3 - HG2 LYS+ 66 5.556% * 0.0427% (0.84 1.0 0.02 0.02) = 0.043% QD1 LEU 71 - HG3 LYS+ 66 5.556% * 0.0119% (0.23 1.0 0.02 15.07) = 0.012% QD1 LEU 71 - HG2 LYS+ 66 5.556% * 0.0119% (0.23 1.0 0.02 15.07) = 0.012% QB LYS+ 109 - HG3 LYS+ 66 5.556% * 0.0106% (0.21 1.0 0.02 0.02) = 0.011% QB LYS+ 109 - HG2 LYS+ 66 5.556% * 0.0106% (0.21 1.0 0.02 0.02) = 0.011% QB ARG+ 78 - HG3 LYS+ 66 5.556% * 0.0094% (0.18 1.0 0.02 0.27) = 0.009% QB ARG+ 78 - HG2 LYS+ 66 5.556% * 0.0094% (0.18 1.0 0.02 0.27) = 0.009% Peak 2373 (1.89, 1.42, 26.34 ppm): 20 chemical-shift based assignments, quality = 0.514, support = 4.84, residual support = 83.7: O T HB2 LYS+ 66 - HG3 LYS+ 66 5.000% * 48.7138% (0.53 10.0 10.00 4.97 86.05) = 48.714% kept O T HB2 LYS+ 66 - HG2 LYS+ 66 5.000% * 48.6056% (0.53 10.0 10.00 4.97 86.05) = 48.606% kept T QB GLU- 101 - HG3 LYS+ 66 5.000% * 0.7943% (0.86 1.0 10.00 0.02 0.02) = 0.794% T QB GLU- 101 - HG2 LYS+ 66 5.000% * 0.7925% (0.86 1.0 10.00 0.02 0.02) = 0.793% T QB GLU- 60 - HG3 LYS+ 66 5.000% * 0.2146% (0.23 1.0 10.00 0.02 0.02) = 0.215% T QB GLU- 60 - HG2 LYS+ 66 5.000% * 0.2141% (0.23 1.0 10.00 0.02 0.02) = 0.214% HB3 LYS+ 33 - HG3 LYS+ 66 5.000% * 0.0689% (0.75 1.0 1.00 0.02 0.02) = 0.069% QB GLU- 89 - HG3 LYS+ 66 5.000% * 0.0689% (0.75 1.0 1.00 0.02 0.02) = 0.069% QB GLU- 89 - HG2 LYS+ 66 5.000% * 0.0687% (0.75 1.0 1.00 0.02 0.02) = 0.069% HB3 LYS+ 33 - HG2 LYS+ 66 5.000% * 0.0687% (0.75 1.0 1.00 0.02 0.02) = 0.069% HB VAL 39 - HG3 LYS+ 66 5.000% * 0.0625% (0.68 1.0 1.00 0.02 0.02) = 0.062% HB VAL 39 - HG2 LYS+ 66 5.000% * 0.0623% (0.68 1.0 1.00 0.02 0.02) = 0.062% QB GLU- 98 - HG3 LYS+ 66 5.000% * 0.0487% (0.53 1.0 1.00 0.02 0.02) = 0.049% QB GLU- 98 - HG2 LYS+ 66 5.000% * 0.0486% (0.53 1.0 1.00 0.02 0.02) = 0.049% QB GLU- 94 - HG3 LYS+ 66 5.000% * 0.0386% (0.42 1.0 1.00 0.02 0.02) = 0.039% QB GLU- 94 - HG2 LYS+ 66 5.000% * 0.0385% (0.42 1.0 1.00 0.02 0.02) = 0.038% HB2 LYS+ 69 - HG3 LYS+ 66 5.000% * 0.0239% (0.26 1.0 1.00 0.02 3.28) = 0.024% HB2 LYS+ 69 - HG2 LYS+ 66 5.000% * 0.0239% (0.26 1.0 1.00 0.02 3.28) = 0.024% HB3 GLN 56 - HG3 LYS+ 66 5.000% * 0.0215% (0.23 1.0 1.00 0.02 0.02) = 0.021% HB3 GLN 56 - HG2 LYS+ 66 5.000% * 0.0214% (0.23 1.0 1.00 0.02 0.02) = 0.021% Peak 2374 (2.94, 1.42, 26.34 ppm): 22 chemical-shift based assignments, quality = 0.693, support = 1.06, residual support = 0.899: HB2 PHE 51 - HG3 LYS+ 66 4.545% * 19.6319% (0.93 1.32 0.62) = 19.632% kept HB2 PHE 51 - HG2 LYS+ 66 4.545% * 19.6110% (0.92 1.32 0.62) = 19.611% kept HE3 LYS+ 58 - HG3 LYS+ 66 4.545% * 10.1267% (0.90 0.70 0.54) = 10.127% kept HB2 ASP- 70 - HG3 LYS+ 66 4.545% * 6.4366% (0.18 2.17 2.76) = 6.437% kept HB2 ASP- 70 - HG2 LYS+ 66 4.545% * 6.3623% (0.18 2.15 2.76) = 6.362% kept HE3 LYS+ 58 - HG2 LYS+ 66 4.545% * 6.2434% (0.90 0.43 0.54) = 6.243% kept HB3 PHE 16 - HG3 LYS+ 66 4.545% * 4.0215% (0.26 0.97 0.50) = 4.022% kept HB3 PHE 16 - HG2 LYS+ 66 4.545% * 3.9885% (0.26 0.96 0.50) = 3.988% kept HE2 LYS+ 33 - HG3 LYS+ 66 4.545% * 3.7951% (0.90 0.26 0.02) = 3.795% kept HE2 LYS+ 33 - HG2 LYS+ 66 4.545% * 3.7867% (0.90 0.26 0.02) = 3.787% kept HG2 MET 26 - HG3 LYS+ 66 4.545% * 3.5293% (0.81 0.27 0.02) = 3.529% kept HG2 MET 26 - HG2 LYS+ 66 4.545% * 3.5214% (0.81 0.27 0.02) = 3.521% kept HB2 ASP- 63 - HG3 LYS+ 66 4.545% * 1.8627% (0.18 0.63 3.90) = 1.863% kept HB2 ASP- 63 - HG2 LYS+ 66 4.545% * 1.8452% (0.18 0.62 3.90) = 1.845% kept HB2 ASP- 30 - HG3 LYS+ 66 4.545% * 1.8172% (0.18 0.61 0.74) = 1.817% kept HB2 ASP- 30 - HG2 LYS+ 66 4.545% * 1.7998% (0.18 0.61 0.74) = 1.800% kept HB3 TYR 107 - HG3 LYS+ 66 4.545% * 0.2935% (0.92 0.02 0.02) = 0.293% HB3 TYR 107 - HG2 LYS+ 66 4.545% * 0.2928% (0.91 0.02 0.02) = 0.293% HD3 LYS+ 33 - HG3 LYS+ 66 4.545% * 0.2889% (0.90 0.02 0.02) = 0.289% HD3 LYS+ 33 - HG2 LYS+ 66 4.545% * 0.2883% (0.90 0.02 0.02) = 0.288% HB2 ASP- 55 - HG3 LYS+ 66 4.545% * 0.2288% (0.71 0.02 0.02) = 0.229% HB2 ASP- 55 - HG2 LYS+ 66 4.545% * 0.2283% (0.71 0.02 0.02) = 0.228% Peak 2375 (4.33, 1.42, 26.34 ppm): 18 chemical-shift based assignments, quality = 0.746, support = 4.11, residual support = 56.8: O HA LYS+ 66 - HG3 LYS+ 66 5.556% * 28.2256% (0.90 10.0 1.00 4.75 86.05) = 28.226% kept O HA LYS+ 66 - HG2 LYS+ 66 5.556% * 28.1629% (0.90 10.0 1.00 5.68 86.05) = 28.163% kept T HA ALA 65 - HG3 LYS+ 66 5.556% * 16.5584% (0.53 1.0 10.00 3.16 20.42) = 16.558% kept T HA ALA 65 - HG2 LYS+ 66 5.556% * 16.5217% (0.53 1.0 10.00 3.15 20.42) = 16.522% kept HA LYS+ 69 - HG3 LYS+ 66 5.556% * 1.6635% (0.93 1.0 1.00 1.15 3.28) = 1.664% kept HA LYS+ 69 - HG2 LYS+ 66 5.556% * 1.6431% (0.92 1.0 1.00 1.14 3.28) = 1.643% kept HA ASN 29 - HG3 LYS+ 66 5.556% * 1.5611% (0.86 1.0 1.00 1.16 2.81) = 1.561% kept HA ASN 29 - HG2 LYS+ 66 5.556% * 1.5446% (0.86 1.0 1.00 1.15 2.81) = 1.545% kept HB2 SER 67 - HG3 LYS+ 66 5.556% * 1.0532% (0.29 1.0 1.00 2.33 60.74) = 1.053% kept HB2 SER 67 - HG2 LYS+ 66 5.556% * 1.0468% (0.29 1.0 1.00 2.32 60.74) = 1.047% kept HA ASP- 75 - HG3 LYS+ 66 5.556% * 0.9716% (0.78 1.0 1.00 0.80 0.13) = 0.972% HA ASP- 75 - HG2 LYS+ 66 5.556% * 0.9612% (0.78 1.0 1.00 0.79 0.13) = 0.961% HA SER 95 - HG3 LYS+ 66 5.556% * 0.0189% (0.60 1.0 1.00 0.02 0.02) = 0.019% HA SER 95 - HG2 LYS+ 66 5.556% * 0.0189% (0.60 1.0 1.00 0.02 0.02) = 0.019% HA ASP- 55 - HG3 LYS+ 66 5.556% * 0.0177% (0.57 1.0 1.00 0.02 0.02) = 0.018% HA ASP- 55 - HG2 LYS+ 66 5.556% * 0.0177% (0.57 1.0 1.00 0.02 0.02) = 0.018% HA VAL 82 - HG3 LYS+ 66 5.556% * 0.0065% (0.21 1.0 1.00 0.02 0.02) = 0.007% HA VAL 82 - HG2 LYS+ 66 5.556% * 0.0065% (0.21 1.0 1.00 0.02 0.02) = 0.006% Peak 2376 (1.42, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2377 (1.05, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2378 (0.81, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2379 (2.94, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2380 (4.34, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2381 (1.90, 1.78, 35.07 ppm): 18 chemical-shift based assignments, quality = 0.862, support = 4.95, residual support = 85.3: O HB2 LYS+ 66 - HB3 LYS+ 66 5.556% * 99.0989% (0.87 10.0 5.00 86.05) = 99.099% kept HB3 LYS+ 33 - HB3 LYS+ 66 5.556% * 0.4459% (0.94 1.0 0.08 0.02) = 0.446% QB GLU- 94 - HB3 LYS+ 66 5.556% * 0.0897% (0.79 1.0 0.02 0.02) = 0.090% HB3 GLN 56 - HB3 LYS+ 66 5.556% * 0.0651% (0.57 1.0 0.02 0.02) = 0.065% QB GLU- 101 - HB3 LYS+ 66 5.556% * 0.0608% (0.53 1.0 0.02 0.02) = 0.061% QB GLU- 89 - HB3 LYS+ 66 5.556% * 0.0441% (0.39 1.0 0.02 0.02) = 0.044% HB VAL 39 - HB3 LYS+ 66 5.556% * 0.0366% (0.32 1.0 0.02 0.02) = 0.037% QB GLU- 98 - HB3 LYS+ 66 5.556% * 0.0239% (0.21 1.0 0.02 0.02) = 0.024% HB3 LYS+ 33 - QB ARG+ 78 5.556% * 0.0223% (0.20 1.0 0.02 0.02) = 0.022% HB3 GLU- 19 - HB3 LYS+ 66 5.556% * 0.0212% (0.19 1.0 0.02 0.02) = 0.021% HB2 LYS+ 66 - QB ARG+ 78 5.556% * 0.0206% (0.18 1.0 0.02 0.27) = 0.021% QB GLU- 94 - QB ARG+ 78 5.556% * 0.0186% (0.16 1.0 0.02 0.02) = 0.019% HB3 GLN 56 - QB ARG+ 78 5.556% * 0.0135% (0.12 1.0 0.02 0.02) = 0.014% QB GLU- 101 - QB ARG+ 78 5.556% * 0.0126% (0.11 1.0 0.02 0.02) = 0.013% QB GLU- 89 - QB ARG+ 78 5.556% * 0.0092% (0.08 1.0 0.02 0.02) = 0.009% HB VAL 39 - QB ARG+ 78 5.556% * 0.0076% (0.07 1.0 0.02 0.02) = 0.008% QB GLU- 98 - QB ARG+ 78 5.556% * 0.0050% (0.04 1.0 0.02 0.02) = 0.005% HB3 GLU- 19 - QB ARG+ 78 5.556% * 0.0044% (0.04 1.0 0.02 0.02) = 0.004% Peak 2382 (2.94, 1.78, 35.07 ppm): 24 chemical-shift based assignments, quality = 0.628, support = 0.947, residual support = 1.9: HE3 LYS+ 58 - HB3 LYS+ 66 4.167% * 29.2827% (0.94 1.17 0.54) = 29.283% kept HB2 PHE 51 - HB3 LYS+ 66 4.167% * 16.5280% (0.85 0.73 0.62) = 16.528% kept HB3 PHE 16 - HB3 LYS+ 66 4.167% * 11.5513% (0.42 1.02 0.50) = 11.551% kept HB2 ASP- 70 - HB3 LYS+ 66 4.167% * 9.3867% (0.32 1.09 2.76) = 9.387% kept HB2 ASP- 63 - HB3 LYS+ 66 4.167% * 7.4083% (0.32 0.86 3.90) = 7.408% kept HB2 PHE 51 - QB ARG+ 78 4.167% * 7.3620% (0.18 1.57 13.29) = 7.362% kept HB2 ASP- 30 - HB3 LYS+ 66 4.167% * 7.2750% (0.32 0.85 0.74) = 7.275% kept HD3 LYS+ 33 - HB3 LYS+ 66 4.167% * 6.5891% (0.94 0.26 0.02) = 6.589% kept HG2 MET 26 - HB3 LYS+ 66 4.167% * 1.4833% (0.65 0.09 0.02) = 1.483% kept HE3 LYS+ 58 - QB ARG+ 78 4.167% * 1.2345% (0.20 0.24 0.02) = 1.235% kept HE2 LYS+ 33 - HB3 LYS+ 66 4.167% * 0.5017% (0.94 0.02 0.02) = 0.502% HB3 TYR 107 - HB3 LYS+ 66 4.167% * 0.4361% (0.82 0.02 0.02) = 0.436% HB2 ASP- 55 - HB3 LYS+ 66 4.167% * 0.2846% (0.53 0.02 0.02) = 0.285% HE2 LYS+ 33 - QB ARG+ 78 4.167% * 0.1041% (0.20 0.02 0.02) = 0.104% HD3 LYS+ 33 - QB ARG+ 78 4.167% * 0.1041% (0.20 0.02 0.02) = 0.104% HB3 TYR 107 - QB ARG+ 78 4.167% * 0.0905% (0.17 0.02 0.02) = 0.091% HD3 ARG+ 74 - HB3 LYS+ 66 4.167% * 0.0776% (0.15 0.02 0.02) = 0.078% HG2 MET 26 - QB ARG+ 78 4.167% * 0.0717% (0.13 0.02 0.02) = 0.072% HB2 ASP- 55 - QB ARG+ 78 4.167% * 0.0591% (0.11 0.02 0.02) = 0.059% HB3 PHE 16 - QB ARG+ 78 4.167% * 0.0468% (0.09 0.02 2.35) = 0.047% HB2 ASP- 30 - QB ARG+ 78 4.167% * 0.0356% (0.07 0.02 0.02) = 0.036% HB2 ASP- 70 - QB ARG+ 78 4.167% * 0.0356% (0.07 0.02 0.02) = 0.036% HB2 ASP- 63 - QB ARG+ 78 4.167% * 0.0356% (0.07 0.02 0.02) = 0.036% HD3 ARG+ 74 - QB ARG+ 78 4.167% * 0.0161% (0.03 0.02 0.35) = 0.016% Peak 2383 (4.32, 1.78, 35.07 ppm): 18 chemical-shift based assignments, quality = 0.602, support = 5.02, residual support = 71.1: O HA LYS+ 66 - HB3 LYS+ 66 5.556% * 81.3231% (0.61 10.0 5.76 86.05) = 81.323% kept HA ASP- 75 - HB3 LYS+ 66 5.556% * 7.1649% (0.94 1.0 1.14 0.13) = 7.165% kept HA ASN 29 - HB3 LYS+ 66 5.556% * 5.3847% (0.53 1.0 1.51 2.81) = 5.385% kept HA ALA 65 - HB3 LYS+ 66 5.556% * 4.8794% (0.21 1.0 3.49 20.42) = 4.879% kept HA LYS+ 69 - HB3 LYS+ 66 5.556% * 0.7660% (0.68 1.0 0.17 3.28) = 0.766% HA SER 95 - HB3 LYS+ 66 5.556% * 0.1213% (0.91 1.0 0.02 0.02) = 0.121% HA ASP- 55 - HB3 LYS+ 66 5.556% * 0.1189% (0.89 1.0 0.02 0.02) = 0.119% HA VAL 82 - HB3 LYS+ 66 5.556% * 0.0712% (0.53 1.0 0.02 0.02) = 0.071% HA ASP- 75 - QB ARG+ 78 5.556% * 0.0260% (0.20 1.0 0.02 0.20) = 0.026% HA SER 95 - QB ARG+ 78 5.556% * 0.0252% (0.19 1.0 0.02 0.02) = 0.025% HA ASP- 55 - QB ARG+ 78 5.556% * 0.0247% (0.18 1.0 0.02 0.02) = 0.025% HB2 SER 27 - HB3 LYS+ 66 5.556% * 0.0194% (0.15 1.0 0.02 0.38) = 0.019% HA LYS+ 69 - QB ARG+ 78 5.556% * 0.0189% (0.14 1.0 0.02 0.02) = 0.019% HA LYS+ 66 - QB ARG+ 78 5.556% * 0.0169% (0.13 1.0 0.02 0.27) = 0.017% HA ASN 29 - QB ARG+ 78 5.556% * 0.0148% (0.11 1.0 0.02 0.02) = 0.015% HA VAL 82 - QB ARG+ 78 5.556% * 0.0148% (0.11 1.0 0.02 0.02) = 0.015% HA ALA 65 - QB ARG+ 78 5.556% * 0.0058% (0.04 1.0 0.02 0.02) = 0.006% HB2 SER 27 - QB ARG+ 78 5.556% * 0.0040% (0.03 1.0 0.02 0.02) = 0.004% Peak 2384 (1.54, 1.91, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.791, support = 1.88, residual support = 2.86: HB3 LYS+ 69 - HB2 LYS+ 66 12.500% * 42.0553% (0.92 2.21 3.28) = 42.055% kept QG2 THR 10 - HB2 LYS+ 66 12.500% * 34.5075% (0.82 2.04 2.82) = 34.507% kept QD LYS+ 69 - HB2 LYS+ 66 12.500% * 14.0073% (0.53 1.28 3.28) = 14.007% kept HB3 LYS+ 58 - HB2 LYS+ 66 12.500% * 8.3262% (0.54 0.75 0.54) = 8.326% kept HD3 LYS+ 20 - HB2 LYS+ 66 12.500% * 0.3880% (0.94 0.02 0.02) = 0.388% HG LEU 61 - HB2 LYS+ 66 12.500% * 0.3880% (0.94 0.02 0.02) = 0.388% QD LYS+ 118 - HB2 LYS+ 66 12.500% * 0.2197% (0.53 0.02 0.02) = 0.220% QD LYS+ 21 - HB2 LYS+ 66 12.500% * 0.1079% (0.26 0.02 0.02) = 0.108% Peak 2385 (1.42, 1.91, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.895, support = 4.68, residual support = 77.4: O T HG3 LYS+ 66 - HB2 LYS+ 66 12.500% * 44.5827% (0.91 10.0 10.00 4.97 86.05) = 44.583% kept O T HG2 LYS+ 66 - HB2 LYS+ 66 12.500% * 43.6999% (0.89 10.0 10.00 4.97 86.05) = 43.700% kept QB ALA 65 - HB2 LYS+ 66 12.500% * 6.4144% (0.87 1.0 1.00 3.01 20.42) = 6.414% kept QG2 THR 10 - HB2 LYS+ 66 12.500% * 4.6961% (0.94 1.0 1.00 2.04 2.82) = 4.696% kept HG2 LYS+ 58 - HB2 LYS+ 66 12.500% * 0.5438% (0.82 1.0 1.00 0.27 0.54) = 0.544% QB ALA 13 - HB2 LYS+ 66 12.500% * 0.0353% (0.72 1.0 1.00 0.02 0.02) = 0.035% HB2 ARG+ 74 - HB2 LYS+ 66 12.500% * 0.0207% (0.42 1.0 1.00 0.02 0.02) = 0.021% HG13 ILE 9 - HB2 LYS+ 66 12.500% * 0.0071% (0.15 1.0 1.00 0.02 0.13) = 0.007% Peak 2386 (1.05, 1.91, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.818, support = 3.53, residual support = 14.0: T QD2 LEU 71 - HB2 LYS+ 66 25.000% * 91.5245% (0.85 10.00 3.73 15.07) = 91.525% kept HB3 LEU 50 - HB2 LYS+ 66 25.000% * 3.6763% (0.85 1.00 0.80 0.37) = 3.676% kept QB ALA 81 - HB2 LYS+ 66 25.000% * 2.8574% (0.35 1.00 1.49 4.84) = 2.857% kept QG2 THR 10 - HB2 LYS+ 66 25.000% * 1.9418% (0.18 1.00 2.04 2.82) = 1.942% kept Peak 2387 (0.83, 1.91, 35.07 ppm): 10 chemical-shift based assignments, quality = 0.861, support = 2.23, residual support = 7.84: HG LEU 71 - HB2 LYS+ 66 10.000% * 49.6931% (0.94 3.56 15.07) = 49.693% kept QG2 ILE 79 - HB2 LYS+ 66 10.000% * 19.4757% (0.92 1.42 0.47) = 19.476% kept QG2 ILE 9 - HB2 LYS+ 66 10.000% * 8.5171% (0.72 0.80 0.13) = 8.517% kept QG2 VAL 84 - HB2 LYS+ 66 10.000% * 6.0370% (0.91 0.45 0.10) = 6.037% kept QG1 VAL 84 - HB2 LYS+ 66 10.000% * 5.2311% (0.68 0.51 0.10) = 5.231% kept QG2 VAL 39 - HB2 LYS+ 66 10.000% * 4.8883% (0.75 0.44 0.02) = 4.888% kept QD1 LEU 68 - HB2 LYS+ 66 10.000% * 4.4039% (0.35 0.84 5.42) = 4.404% kept QD1 ILE 9 - HB2 LYS+ 66 10.000% * 1.5524% (0.61 0.17 0.13) = 1.552% kept QD2 LEU 61 - HB2 LYS+ 66 10.000% * 0.1150% (0.39 0.02 0.02) = 0.115% QD2 LEU 37 - HB2 LYS+ 66 10.000% * 0.0864% (0.29 0.02 0.02) = 0.086% Peak 2388 (4.33, 1.91, 35.07 ppm): 9 chemical-shift based assignments, quality = 0.748, support = 4.9, residual support = 69.3: O HA LYS+ 66 - HB2 LYS+ 66 11.111% * 76.8222% (0.79 10.0 5.76 86.05) = 76.822% kept HA ALA 65 - HB2 LYS+ 66 11.111% * 6.0180% (0.35 1.0 3.49 20.42) = 6.018% kept HA ASN 29 - HB2 LYS+ 66 11.111% * 5.3796% (0.72 1.0 1.53 2.81) = 5.380% kept HA ASP- 75 - HB2 LYS+ 66 11.111% * 5.1874% (0.91 1.0 1.17 0.13) = 5.187% kept HA LYS+ 69 - HB2 LYS+ 66 11.111% * 3.7174% (0.85 1.0 0.90 3.28) = 3.717% kept HB2 SER 67 - HB2 LYS+ 66 11.111% * 2.6904% (0.17 1.0 3.34 60.74) = 2.690% kept HA SER 95 - HB2 LYS+ 66 11.111% * 0.0768% (0.79 1.0 0.02 0.02) = 0.077% HA ASP- 55 - HB2 LYS+ 66 11.111% * 0.0736% (0.75 1.0 0.02 0.02) = 0.074% HA VAL 82 - HB2 LYS+ 66 11.111% * 0.0345% (0.35 1.0 0.02 0.02) = 0.035% Peak 2389 (7.38, 1.60, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.84, support = 6.27, residual support = 83.4: HN LYS+ 66 - QD LYS+ 66 33.333% * 96.8919% (0.86 6.45 86.05) = 96.892% kept HD22 ASN 12 - QD LYS+ 66 33.333% * 3.0289% (0.20 0.86 1.12) = 3.029% kept QE PHE 16 - QD LYS+ 66 33.333% * 0.0792% (0.23 0.02 0.50) = 0.079% Peak 2390 (8.69, 1.60, 29.90 ppm): 2 chemical-shift based assignments, quality = 0.888, support = 5.72, residual support = 41.6: HN SER 67 - QD LYS+ 66 50.000% * 65.8397% (0.90 6.78 60.74) = 65.840% kept HN ALA 81 - QD LYS+ 66 50.000% * 34.1603% (0.86 3.69 4.84) = 34.160% kept Peak 2391 (7.38, 1.53, 26.34 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2393 (7.38, 1.42, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.85, support = 6.48, residual support = 82.0: HN LYS+ 66 - HG2 LYS+ 66 16.667% * 48.7155% (0.88 6.89 86.05) = 48.716% kept HN LYS+ 66 - HG3 LYS+ 66 16.667% * 46.5437% (0.88 6.57 86.05) = 46.544% kept HD22 ASN 12 - HG3 LYS+ 66 16.667% * 2.3336% (0.21 1.40 1.12) = 2.334% kept HD22 ASN 12 - HG2 LYS+ 66 16.667% * 2.3326% (0.21 1.40 1.12) = 2.333% kept QE PHE 16 - HG3 LYS+ 66 16.667% * 0.0373% (0.23 0.02 0.50) = 0.037% QE PHE 16 - HG2 LYS+ 66 16.667% * 0.0373% (0.23 0.02 0.50) = 0.037% Peak 2394 (8.69, 1.42, 26.34 ppm): 4 chemical-shift based assignments, quality = 0.916, support = 5.57, residual support = 49.1: HN SER 67 - HG2 LYS+ 66 25.000% * 40.4201% (0.92 6.71 60.74) = 40.420% kept HN SER 67 - HG3 LYS+ 66 25.000% * 38.6970% (0.93 6.41 60.74) = 38.697% kept HN ALA 81 - HG3 LYS+ 66 25.000% * 10.4745% (0.88 1.82 4.84) = 10.474% kept HN ALA 81 - HG2 LYS+ 66 25.000% * 10.4085% (0.88 1.81 4.84) = 10.408% kept Peak 2395 (7.38, 1.78, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.874, support = 6.7, residual support = 84.4: O HN LYS+ 66 - HB3 LYS+ 66 16.667% * 98.0950% (0.89 10.0 6.83 86.05) = 98.095% kept HD22 ASN 12 - HB3 LYS+ 66 16.667% * 0.9884% (0.21 1.0 0.86 1.12) = 0.988% HN LYS+ 66 - QB ARG+ 78 16.667% * 0.8806% (0.18 1.0 0.87 0.27) = 0.881% QE PHE 16 - HB3 LYS+ 66 16.667% * 0.0259% (0.23 1.0 0.02 0.50) = 0.026% QE PHE 16 - QB ARG+ 78 16.667% * 0.0054% (0.05 1.0 0.02 2.35) = 0.005% HD22 ASN 12 - QB ARG+ 78 16.667% * 0.0048% (0.04 1.0 0.02 0.28) = 0.005% Peak 2396 (8.69, 1.78, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.913, support = 5.99, residual support = 43.8: HN SER 67 - HB3 LYS+ 66 25.000% * 69.7921% (0.93 7.25 60.74) = 69.792% kept HN ALA 81 - HB3 LYS+ 66 25.000% * 29.2601% (0.89 3.19 4.84) = 29.260% kept HN ALA 81 - QB ARG+ 78 25.000% * 0.9079% (0.18 0.48 0.02) = 0.908% HN SER 67 - QB ARG+ 78 25.000% * 0.0399% (0.19 0.02 0.02) = 0.040% Peak 2397 (7.37, 1.91, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.677, support = 6.67, residual support = 83.8: O HN LYS+ 66 - HB2 LYS+ 66 33.333% * 97.3612% (0.68 10.0 6.83 86.05) = 97.361% kept HD22 ASN 12 - HB2 LYS+ 66 33.333% * 2.5735% (0.42 1.0 0.86 1.12) = 2.573% kept QE PHE 16 - HB2 LYS+ 66 33.333% * 0.0653% (0.46 1.0 0.02 0.50) = 0.065% Peak 2398 (8.68, 1.91, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.844, support = 6.29, residual support = 48.1: HN SER 67 - HB2 LYS+ 66 33.333% * 77.4394% (0.89 7.32 60.74) = 77.439% kept HN ALA 81 - HB2 LYS+ 66 33.333% * 22.5108% (0.68 2.77 4.84) = 22.511% kept HN VAL 84 - HB2 LYS+ 66 33.333% * 0.0498% (0.21 0.02 0.10) = 0.050% Peak 2399 (7.38, 4.34, 56.10 ppm): 3 chemical-shift based assignments, quality = 0.831, support = 6.38, residual support = 79.2: O HN LYS+ 66 - HA LYS+ 66 33.333% * 91.7572% (0.85 10.0 6.73 86.05) = 91.757% kept HN LYS+ 66 - HA ASN 29 33.333% * 8.1946% (0.61 1.0 2.47 2.81) = 8.195% kept HN LYS+ 66 - HA ASP- 55 33.333% * 0.0482% (0.45 1.0 0.02 0.02) = 0.048% Peak 2400 (8.68, 4.34, 56.10 ppm): 9 chemical-shift based assignments, quality = 0.774, support = 5.98, residual support = 51.8: O HN SER 67 - HA LYS+ 66 11.111% * 84.2873% (0.81 10.0 6.55 60.74) = 84.287% kept HN ALA 81 - HA LYS+ 66 11.111% * 11.2570% (0.62 1.0 3.48 4.84) = 11.257% kept HN SER 67 - HA ASN 29 11.111% * 4.2861% (0.58 1.0 1.41 1.00) = 4.286% kept HN ALA 81 - HA ASN 29 11.111% * 0.0468% (0.45 1.0 0.02 0.02) = 0.047% HN SER 67 - HA ASP- 55 11.111% * 0.0443% (0.42 1.0 0.02 0.02) = 0.044% HN ALA 81 - HA ASP- 55 11.111% * 0.0340% (0.33 1.0 0.02 0.02) = 0.034% HN VAL 84 - HA LYS+ 66 11.111% * 0.0198% (0.19 1.0 0.02 0.10) = 0.020% HN VAL 84 - HA ASN 29 11.111% * 0.0143% (0.14 1.0 0.02 0.02) = 0.014% HN VAL 84 - HA ASP- 55 11.111% * 0.0104% (0.10 1.0 0.02 0.02) = 0.010% Peak 2401 (9.33, 4.34, 56.10 ppm): 3 chemical-shift based assignments, quality = 0.355, support = 5.86, residual support = 75.2: O HN ASN 29 - HA ASN 29 33.333% * 94.3298% (0.35 10.0 6.17 79.60) = 94.330% kept HN ASN 29 - HA LYS+ 66 33.333% * 5.2700% (0.48 1.0 0.81 2.81) = 5.270% kept HN ASN 29 - HA ASP- 55 33.333% * 0.4001% (0.25 1.0 0.12 0.15) = 0.400% Peak 2402 (4.34, 1.88, 33.45 ppm): 18 chemical-shift based assignments, quality = 0.298, support = 2.69, residual support = 36.0: O HA LYS+ 69 - HB2 LYS+ 69 5.556% * 95.8028% (0.30 10.0 2.80 37.54) = 95.803% kept HA SER 95 - HB VAL 39 5.556% * 2.4140% (0.31 1.0 0.49 0.38) = 2.414% kept HA ASN 29 - HB VAL 39 5.556% * 0.2386% (0.76 1.0 0.02 0.02) = 0.239% HA LYS+ 66 - HB VAL 39 5.556% * 0.2365% (0.75 1.0 0.02 0.02) = 0.237% HA LYS+ 69 - HB VAL 39 5.556% * 0.2303% (0.73 1.0 0.02 0.02) = 0.230% HA ALA 65 - HB VAL 39 5.556% * 0.1911% (0.61 1.0 0.02 0.02) = 0.191% HA ASP- 75 - HB VAL 39 5.556% * 0.1447% (0.46 1.0 0.02 0.02) = 0.145% HB2 SER 67 - HB VAL 39 5.556% * 0.1255% (0.40 1.0 0.02 0.02) = 0.126% HA ASN 29 - HB2 LYS+ 69 5.556% * 0.0993% (0.31 1.0 0.02 0.02) = 0.099% HA LYS+ 66 - HB2 LYS+ 69 5.556% * 0.0984% (0.31 1.0 0.02 3.28) = 0.098% HA ASP- 55 - HB VAL 39 5.556% * 0.0896% (0.28 1.0 0.02 0.02) = 0.090% HA ALA 65 - HB2 LYS+ 69 5.556% * 0.0795% (0.25 1.0 0.02 0.02) = 0.079% HA ASP- 75 - HB2 LYS+ 69 5.556% * 0.0602% (0.19 1.0 0.02 0.02) = 0.060% HB2 SER 67 - HB2 LYS+ 69 5.556% * 0.0522% (0.17 1.0 0.02 17.49) = 0.052% HA VAL 4 - HB VAL 39 5.556% * 0.0418% (0.13 1.0 0.02 0.02) = 0.042% HA SER 95 - HB2 LYS+ 69 5.556% * 0.0408% (0.13 1.0 0.02 0.02) = 0.041% HA ASP- 55 - HB2 LYS+ 69 5.556% * 0.0373% (0.12 1.0 0.02 0.02) = 0.037% HA VAL 4 - HB2 LYS+ 69 5.556% * 0.0174% (0.06 1.0 0.02 0.02) = 0.017% Peak 2403 (4.34, 1.55, 33.45 ppm): 9 chemical-shift based assignments, quality = 0.44, support = 2.88, residual support = 34.5: O HA LYS+ 69 - HB3 LYS+ 69 11.111% * 91.4820% (0.44 10.0 3.04 37.54) = 91.482% kept HA LYS+ 66 - HB3 LYS+ 69 11.111% * 6.3421% (0.45 1.0 1.35 3.28) = 6.342% kept HA ALA 65 - HB3 LYS+ 69 11.111% * 1.8826% (0.37 1.0 0.50 0.02) = 1.883% kept HA ASN 29 - HB3 LYS+ 69 11.111% * 0.0948% (0.46 1.0 0.02 0.02) = 0.095% HA ASP- 75 - HB3 LYS+ 69 11.111% * 0.0575% (0.28 1.0 0.02 0.02) = 0.057% HB2 SER 67 - HB3 LYS+ 69 11.111% * 0.0499% (0.24 1.0 0.02 17.49) = 0.050% HA SER 95 - HB3 LYS+ 69 11.111% * 0.0390% (0.19 1.0 0.02 0.02) = 0.039% HA ASP- 55 - HB3 LYS+ 69 11.111% * 0.0356% (0.17 1.0 0.02 0.02) = 0.036% HA VAL 4 - HB3 LYS+ 69 11.111% * 0.0166% (0.08 1.0 0.02 0.02) = 0.017% Peak 2404 (4.34, 1.56, 29.90 ppm): 9 chemical-shift based assignments, quality = 0.248, support = 2.48, residual support = 25.7: HA LYS+ 69 - QD LYS+ 69 11.111% * 61.4623% (0.25 3.55 37.54) = 61.462% kept HA LYS+ 66 - QD LYS+ 69 11.111% * 18.4442% (0.27 0.99 3.28) = 18.444% kept HB2 SER 67 - QD LYS+ 69 11.111% * 11.6671% (0.22 0.78 17.49) = 11.667% kept HA ALA 65 - QD LYS+ 69 11.111% * 6.2950% (0.28 0.32 0.02) = 6.295% kept HA ASN 29 - QD LYS+ 69 11.111% * 1.6374% (0.28 0.08 0.02) = 1.637% kept HA ASP- 75 - QD LYS+ 69 11.111% * 0.1704% (0.12 0.02 0.02) = 0.170% HA VAL 4 - QD LYS+ 69 11.111% * 0.1279% (0.09 0.02 0.02) = 0.128% HA SER 95 - QD LYS+ 69 11.111% * 0.1034% (0.07 0.02 0.02) = 0.103% HA ASP- 55 - QD LYS+ 69 11.111% * 0.0923% (0.07 0.02 0.02) = 0.092% Peak 2405 (2.92, 2.63, 40.25 ppm): 11 chemical-shift based assignments, quality = 0.747, support = 2.34, residual support = 30.7: O T HB2 ASP- 70 - HB3 ASP- 70 9.091% * 63.7460% (0.75 10.0 10.00 3.23 44.57) = 63.746% kept T HB2 ASP- 30 - HB3 ASP- 70 9.091% * 29.3883% (0.75 1.0 10.00 0.92 7.83) = 29.388% kept T HB2 ASP- 63 - HB3 ASP- 70 9.091% * 3.2131% (0.75 1.0 10.00 0.10 0.50) = 3.213% kept T HB3 PHE 16 - HB3 ASP- 70 9.091% * 2.6952% (0.74 1.0 10.00 0.09 0.02) = 2.695% kept HB2 ASP- 54 - HB3 ASP- 70 9.091% * 0.7952% (0.46 1.0 1.00 0.41 3.46) = 0.795% HD3 ARG+ 74 - HB3 ASP- 70 9.091% * 0.0572% (0.68 1.0 1.00 0.02 0.02) = 0.057% HE3 LYS+ 33 - HB3 ASP- 70 9.091% * 0.0361% (0.43 1.0 1.00 0.02 7.56) = 0.036% HD3 LYS+ 33 - HB3 ASP- 70 9.091% * 0.0197% (0.23 1.0 1.00 0.02 7.56) = 0.020% HE2 LYS+ 33 - HB3 ASP- 70 9.091% * 0.0197% (0.23 1.0 1.00 0.02 7.56) = 0.020% HE3 LYS+ 58 - HB3 ASP- 70 9.091% * 0.0197% (0.23 1.0 1.00 0.02 1.03) = 0.020% HB2 PHE 51 - HB3 ASP- 70 9.091% * 0.0098% (0.12 1.0 1.00 0.02 0.63) = 0.010% Peak 2406 (4.39, 2.92, 40.25 ppm): 32 chemical-shift based assignments, quality = 0.734, support = 2.02, residual support = 22.4: O T HA ASP- 70 - HB2 ASP- 70 3.125% * 43.1248% (0.75 10.0 10.00 2.77 44.57) = 43.125% kept T HA ASP- 70 - HB2 ASP- 30 3.125% * 39.5277% (0.75 1.0 10.00 1.83 7.83) = 39.528% kept T HA ASP- 70 - HB2 ASP- 63 3.125% * 14.4996% (0.75 1.0 10.00 0.67 0.50) = 14.500% kept T HA ASP- 70 - HB3 PHE 16 3.125% * 1.2012% (0.19 1.0 10.00 0.22 0.02) = 1.201% kept T HA LYS+ 58 - HB2 ASP- 30 3.125% * 0.3138% (0.55 1.0 10.00 0.02 0.53) = 0.314% T HA LYS+ 58 - HB2 ASP- 63 3.125% * 0.3138% (0.55 1.0 10.00 0.02 0.02) = 0.314% T HA LYS+ 58 - HB2 ASP- 70 3.125% * 0.3138% (0.55 1.0 10.00 0.02 1.03) = 0.314% T HA LYS+ 58 - HB3 PHE 16 3.125% * 0.0799% (0.14 1.0 10.00 0.02 0.02) = 0.080% T HA SER 113 - HB2 ASP- 70 3.125% * 0.0757% (0.13 1.0 10.00 0.02 0.02) = 0.076% T HA SER 113 - HB2 ASP- 30 3.125% * 0.0757% (0.13 1.0 10.00 0.02 0.02) = 0.076% T HA SER 113 - HB2 ASP- 63 3.125% * 0.0757% (0.13 1.0 10.00 0.02 0.02) = 0.076% HA ARG+ 110 - HB2 ASP- 70 3.125% * 0.0375% (0.65 1.0 1.00 0.02 0.02) = 0.037% HA ARG+ 110 - HB2 ASP- 63 3.125% * 0.0375% (0.65 1.0 1.00 0.02 0.02) = 0.037% HA ARG+ 110 - HB2 ASP- 30 3.125% * 0.0375% (0.65 1.0 1.00 0.02 0.02) = 0.037% HA GLN 56 - HB2 ASP- 70 3.125% * 0.0262% (0.46 1.0 1.00 0.02 0.02) = 0.026% HA GLN 56 - HB2 ASP- 30 3.125% * 0.0262% (0.46 1.0 1.00 0.02 0.02) = 0.026% HA GLN 56 - HB2 ASP- 63 3.125% * 0.0262% (0.46 1.0 1.00 0.02 0.02) = 0.026% HA1 GLY 59 - HB2 ASP- 70 3.125% * 0.0245% (0.43 1.0 1.00 0.02 0.02) = 0.024% HA1 GLY 59 - HB2 ASP- 63 3.125% * 0.0245% (0.43 1.0 1.00 0.02 0.02) = 0.024% HA1 GLY 59 - HB2 ASP- 30 3.125% * 0.0245% (0.43 1.0 1.00 0.02 0.02) = 0.024% T HA SER 113 - HB3 PHE 16 3.125% * 0.0193% (0.03 1.0 10.00 0.02 0.02) = 0.019% HA VAL 4 - HB2 ASP- 30 3.125% * 0.0162% (0.28 1.0 1.00 0.02 0.02) = 0.016% HA VAL 4 - HB2 ASP- 70 3.125% * 0.0162% (0.28 1.0 1.00 0.02 0.02) = 0.016% HA VAL 4 - HB2 ASP- 63 3.125% * 0.0162% (0.28 1.0 1.00 0.02 0.02) = 0.016% HB THR 42 - HB2 ASP- 63 3.125% * 0.0120% (0.21 1.0 1.00 0.02 0.02) = 0.012% HB THR 42 - HB2 ASP- 30 3.125% * 0.0120% (0.21 1.0 1.00 0.02 0.02) = 0.012% HB THR 42 - HB2 ASP- 70 3.125% * 0.0120% (0.21 1.0 1.00 0.02 0.02) = 0.012% HA ARG+ 110 - HB3 PHE 16 3.125% * 0.0095% (0.17 1.0 1.00 0.02 0.02) = 0.010% HA GLN 56 - HB3 PHE 16 3.125% * 0.0067% (0.12 1.0 1.00 0.02 0.02) = 0.007% HA1 GLY 59 - HB3 PHE 16 3.125% * 0.0062% (0.11 1.0 1.00 0.02 0.02) = 0.006% HA VAL 4 - HB3 PHE 16 3.125% * 0.0041% (0.07 1.0 1.00 0.02 0.02) = 0.004% HB THR 42 - HB3 PHE 16 3.125% * 0.0031% (0.05 1.0 1.00 0.02 0.02) = 0.003% Peak 2407 (2.63, 2.92, 40.25 ppm): 32 chemical-shift based assignments, quality = 0.719, support = 2.45, residual support = 31.1: O T HB3 ASP- 70 - HB2 ASP- 70 3.125% * 62.2327% (0.75 10.0 10.00 3.23 44.57) = 62.233% kept T HB3 ASP- 70 - HB2 ASP- 30 3.125% * 28.6906% (0.75 1.0 10.00 0.92 7.83) = 28.691% kept QB ASN 29 - HB2 ASP- 30 3.125% * 3.7462% (0.26 1.0 1.00 3.53 22.35) = 3.746% kept HE2 LYS+ 32 - HB2 ASP- 30 3.125% * 2.6701% (0.75 1.0 1.00 0.87 10.90) = 2.670% kept QB ASN 29 - HB2 ASP- 63 3.125% * 1.2459% (0.26 1.0 1.00 1.17 0.54) = 1.246% kept T HB3 ASP- 70 - HB2 ASP- 63 3.125% * 0.6223% (0.75 1.0 10.00 0.02 0.50) = 0.622% T HB3 ASP- 70 - HB3 PHE 16 3.125% * 0.1585% (0.19 1.0 10.00 0.02 0.02) = 0.158% QB MET 102 - HB2 ASP- 70 3.125% * 0.0621% (0.75 1.0 1.00 0.02 0.02) = 0.062% QB MET 102 - HB2 ASP- 30 3.125% * 0.0621% (0.75 1.0 1.00 0.02 0.02) = 0.062% QB MET 102 - HB2 ASP- 63 3.125% * 0.0621% (0.75 1.0 1.00 0.02 0.02) = 0.062% HE2 LYS+ 32 - HB2 ASP- 70 3.125% * 0.0617% (0.75 1.0 1.00 0.02 1.86) = 0.062% HE2 LYS+ 32 - HB2 ASP- 63 3.125% * 0.0617% (0.75 1.0 1.00 0.02 0.02) = 0.062% QB ASP- 105 - HB2 ASP- 70 3.125% * 0.0279% (0.34 1.0 1.00 0.02 0.02) = 0.028% QB ASP- 105 - HB2 ASP- 63 3.125% * 0.0279% (0.34 1.0 1.00 0.02 0.02) = 0.028% QB ASP- 105 - HB2 ASP- 30 3.125% * 0.0279% (0.34 1.0 1.00 0.02 0.02) = 0.028% QB ASN 29 - HB2 ASP- 70 3.125% * 0.0212% (0.26 1.0 1.00 0.02 0.02) = 0.021% QE LYS+ 99 - HB2 ASP- 63 3.125% * 0.0192% (0.23 1.0 1.00 0.02 0.02) = 0.019% QE LYS+ 99 - HB2 ASP- 70 3.125% * 0.0192% (0.23 1.0 1.00 0.02 0.02) = 0.019% QE LYS+ 99 - HB2 ASP- 30 3.125% * 0.0192% (0.23 1.0 1.00 0.02 0.02) = 0.019% HB3 ASP- 6 - HB2 ASP- 30 3.125% * 0.0173% (0.21 1.0 1.00 0.02 0.02) = 0.017% HB3 ASP- 6 - HB2 ASP- 63 3.125% * 0.0173% (0.21 1.0 1.00 0.02 0.02) = 0.017% HB3 ASP- 6 - HB2 ASP- 70 3.125% * 0.0173% (0.21 1.0 1.00 0.02 0.02) = 0.017% QB ASP- 112 - HB2 ASP- 63 3.125% * 0.0173% (0.21 1.0 1.00 0.02 0.02) = 0.017% QB ASP- 112 - HB2 ASP- 30 3.125% * 0.0173% (0.21 1.0 1.00 0.02 0.02) = 0.017% QB ASP- 112 - HB2 ASP- 70 3.125% * 0.0173% (0.21 1.0 1.00 0.02 0.02) = 0.017% QB MET 102 - HB3 PHE 16 3.125% * 0.0158% (0.19 1.0 1.00 0.02 0.02) = 0.016% HE2 LYS+ 32 - HB3 PHE 16 3.125% * 0.0157% (0.19 1.0 1.00 0.02 0.24) = 0.016% QB ASP- 105 - HB3 PHE 16 3.125% * 0.0071% (0.09 1.0 1.00 0.02 0.02) = 0.007% QB ASN 29 - HB3 PHE 16 3.125% * 0.0054% (0.07 1.0 1.00 0.02 0.02) = 0.005% QE LYS+ 99 - HB3 PHE 16 3.125% * 0.0049% (0.06 1.0 1.00 0.02 0.02) = 0.005% HB3 ASP- 6 - HB3 PHE 16 3.125% * 0.0044% (0.05 1.0 1.00 0.02 0.02) = 0.004% QB ASP- 112 - HB3 PHE 16 3.125% * 0.0044% (0.05 1.0 1.00 0.02 0.02) = 0.004% Peak 2408 (2.92, 4.39, 57.08 ppm): 12 chemical-shift based assignments, quality = 0.713, support = 1.94, residual support = 21.2: O T HB2 ASP- 70 - HA ASP- 70 8.333% * 40.5212% (0.73 10.0 10.00 2.77 44.57) = 40.521% kept T HB2 ASP- 30 - HA ASP- 70 8.333% * 37.1413% (0.73 1.0 10.00 1.83 7.83) = 37.141% kept T HB2 ASP- 63 - HA ASP- 70 8.333% * 13.6242% (0.73 1.0 10.00 0.67 0.50) = 13.624% kept T HB3 PHE 16 - HA ASP- 70 8.333% * 4.5822% (0.76 1.0 10.00 0.22 0.02) = 4.582% kept HD3 LYS+ 33 - HA ASP- 70 8.333% * 1.4219% (0.34 1.0 1.00 1.51 7.56) = 1.422% kept HE3 LYS+ 33 - HA ASP- 70 8.333% * 1.1482% (0.31 1.0 1.00 1.33 7.56) = 1.148% kept HE2 LYS+ 33 - HA ASP- 70 8.333% * 0.9233% (0.34 1.0 1.00 0.98 7.56) = 0.923% HB2 PHE 51 - HA ASP- 70 8.333% * 0.3049% (0.19 1.0 1.00 0.58 0.63) = 0.305% T HE3 LYS+ 58 - HA ASP- 70 8.333% * 0.1882% (0.34 1.0 10.00 0.02 1.03) = 0.188% T HB3 TYR 107 - HA ASP- 70 8.333% * 0.0935% (0.17 1.0 10.00 0.02 0.02) = 0.093% HD3 ARG+ 74 - HA ASP- 70 8.333% * 0.0321% (0.58 1.0 1.00 0.02 0.02) = 0.032% HB2 ASP- 54 - HA ASP- 70 8.333% * 0.0188% (0.34 1.0 1.00 0.02 3.46) = 0.019% Peak 2409 (2.63, 4.39, 57.08 ppm): 8 chemical-shift based assignments, quality = 0.758, support = 3.15, residual support = 42.7: O T HB3 ASP- 70 - HA ASP- 70 12.500% * 95.6310% (0.76 10.0 10.00 3.25 44.57) = 95.631% kept HE2 LYS+ 32 - HA ASP- 70 12.500% * 4.1154% (0.75 1.0 1.00 0.87 1.86) = 4.115% kept QB MET 102 - HA ASP- 70 12.500% * 0.0954% (0.76 1.0 1.00 0.02 0.02) = 0.095% QB ASP- 105 - HA ASP- 70 12.500% * 0.0429% (0.34 1.0 1.00 0.02 0.02) = 0.043% QB ASN 29 - HA ASP- 70 12.500% * 0.0326% (0.26 1.0 1.00 0.02 0.02) = 0.033% QE LYS+ 99 - HA ASP- 70 12.500% * 0.0295% (0.23 1.0 1.00 0.02 0.02) = 0.030% HB3 ASP- 6 - HA ASP- 70 12.500% * 0.0266% (0.21 1.0 1.00 0.02 0.02) = 0.027% QB ASP- 112 - HA ASP- 70 12.500% * 0.0266% (0.21 1.0 1.00 0.02 0.02) = 0.027% Peak 2410 (2.50, 4.39, 57.08 ppm): 4 chemical-shift based assignments, quality = 0.73, support = 0.957, residual support = 6.76: HB3 ASP- 30 - HA ASP- 70 25.000% * 85.4937% (0.73 1.09 7.83) = 85.494% kept HB3 ASP- 63 - HA ASP- 70 25.000% * 13.5490% (0.75 0.17 0.50) = 13.549% kept QB MET 96 - HA ASP- 70 25.000% * 0.5530% (0.26 0.02 0.02) = 0.553% QB ASP- 15 - HA ASP- 70 25.000% * 0.4043% (0.19 0.02 0.02) = 0.404% Peak 2413 (8.45, 1.88, 33.45 ppm): 6 chemical-shift based assignments, quality = 0.309, support = 5.19, residual support = 36.0: O HN LYS+ 69 - HB2 LYS+ 69 16.667% * 95.8529% (0.31 10.0 5.38 37.54) = 95.853% kept HN GLU- 89 - HB2 LYS+ 69 16.667% * 3.4386% (0.22 1.0 1.04 0.15) = 3.439% kept HN LYS+ 69 - HB VAL 39 16.667% * 0.2304% (0.76 1.0 0.02 0.02) = 0.230% HN ASP- 15 - HB VAL 39 16.667% * 0.2259% (0.74 1.0 0.02 0.02) = 0.226% HN GLU- 89 - HB VAL 39 16.667% * 0.1583% (0.52 1.0 0.02 0.02) = 0.158% HN ASP- 15 - HB2 LYS+ 69 16.667% * 0.0940% (0.31 1.0 0.02 0.02) = 0.094% Peak 2414 (8.25, 1.55, 33.45 ppm): 5 chemical-shift based assignments, quality = 0.37, support = 3.61, residual support = 19.2: HN ASP- 70 - HB3 LYS+ 69 20.000% * 72.9661% (0.35 4.70 26.03) = 72.966% kept HN ASP- 90 - HB3 LYS+ 69 20.000% * 17.1968% (0.43 0.89 0.99) = 17.197% kept HN ASP- 52 - HB3 LYS+ 69 20.000% * 7.6319% (0.43 0.40 0.12) = 7.632% kept HN THR 111 - HB3 LYS+ 69 20.000% * 2.1147% (0.33 0.14 0.02) = 2.115% kept HN ASP- 93 - HB3 LYS+ 69 20.000% * 0.0905% (0.10 0.02 0.02) = 0.091% Peak 2415 (8.44, 1.55, 33.45 ppm): 5 chemical-shift based assignments, quality = 0.292, support = 5.53, residual support = 36.8: O HN LYS+ 69 - HB3 LYS+ 69 20.000% * 98.0787% (0.30 10.0 5.62 37.54) = 98.079% kept HN GLU- 89 - HB3 LYS+ 69 20.000% * 1.6518% (0.09 1.0 1.10 0.15) = 1.652% kept HN ASP- 15 - HB3 LYS+ 69 20.000% * 0.1159% (0.35 1.0 0.02 0.02) = 0.116% HN ALA 13 - HB3 LYS+ 69 20.000% * 0.0798% (0.24 1.0 0.02 0.02) = 0.080% HN SER 95 - HB3 LYS+ 69 20.000% * 0.0738% (0.22 1.0 0.02 0.02) = 0.074% Peak 2416 (8.44, 4.34, 59.66 ppm): 10 chemical-shift based assignments, quality = 0.521, support = 4.69, residual support = 30.4: O HN LYS+ 69 - HA LYS+ 69 10.000% * 79.6766% (0.62 10.0 5.22 37.54) = 79.677% kept O HN SER 95 - HA SER 95 10.000% * 19.1483% (0.15 10.0 2.75 2.76) = 19.148% kept HN GLU- 89 - HA LYS+ 69 10.000% * 0.8843% (0.23 1.0 0.61 0.15) = 0.884% HN ASP- 15 - HA LYS+ 69 10.000% * 0.0904% (0.70 1.0 0.02 0.02) = 0.090% HN ASP- 15 - HA SER 95 10.000% * 0.0443% (0.34 1.0 0.02 0.02) = 0.044% HN ALA 13 - HA LYS+ 69 10.000% * 0.0429% (0.33 1.0 0.02 0.02) = 0.043% HN SER 95 - HA LYS+ 69 10.000% * 0.0391% (0.30 1.0 0.02 0.02) = 0.039% HN LYS+ 69 - HA SER 95 10.000% * 0.0390% (0.30 1.0 0.02 0.02) = 0.039% HN ALA 13 - HA SER 95 10.000% * 0.0210% (0.16 1.0 0.02 0.02) = 0.021% HN GLU- 89 - HA SER 95 10.000% * 0.0142% (0.11 1.0 0.02 0.02) = 0.014% Peak 2417 (8.45, 1.56, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.289, support = 4.32, residual support = 35.0: HN LYS+ 69 - QD LYS+ 69 33.333% * 93.1406% (0.30 4.61 37.54) = 93.141% kept HN GLU- 89 - QD LYS+ 69 33.333% * 6.4632% (0.20 0.47 0.15) = 6.463% kept HN ASP- 15 - QD LYS+ 69 33.333% * 0.3962% (0.29 0.02 0.02) = 0.396% Peak 2418 (8.24, 1.56, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.183, support = 2.41, residual support = 14.5: HN ASP- 70 - QD LYS+ 69 16.667% * 54.5724% (0.13 3.78 26.03) = 54.572% kept HN ASP- 90 - QD LYS+ 69 16.667% * 23.1654% (0.20 1.05 0.99) = 23.165% kept HN ASP- 52 - QD LYS+ 69 16.667% * 17.3817% (0.29 0.55 0.12) = 17.382% kept HN THR 111 - QD LYS+ 69 16.667% * 4.4540% (0.29 0.14 0.02) = 4.454% kept HN ASP- 93 - QD LYS+ 69 16.667% * 0.3136% (0.14 0.02 0.02) = 0.314% HN ARG+ 115 - QD LYS+ 69 16.667% * 0.1128% (0.05 0.02 0.02) = 0.113% Peak 2419 (8.24, 4.39, 57.08 ppm): 6 chemical-shift based assignments, quality = 0.35, support = 4.47, residual support = 42.8: O HN ASP- 70 - HA ASP- 70 16.667% * 95.9794% (0.34 10.0 4.64 44.57) = 95.979% kept HN ASP- 90 - HA ASP- 70 16.667% * 2.0465% (0.52 1.0 0.28 0.02) = 2.046% kept HN ASP- 52 - HA ASP- 70 16.667% * 1.6258% (0.75 1.0 0.15 0.02) = 1.626% kept HN THR 111 - HA ASP- 70 16.667% * 0.2066% (0.73 1.0 0.02 0.02) = 0.207% HN ASP- 93 - HA ASP- 70 16.667% * 0.1042% (0.37 1.0 0.02 0.02) = 0.104% HN ARG+ 115 - HA ASP- 70 16.667% * 0.0375% (0.13 1.0 0.02 0.02) = 0.037% Peak 2420 (8.07, 4.39, 57.08 ppm): 8 chemical-shift based assignments, quality = 0.421, support = 3.91, residual support = 19.6: O HN LEU 71 - HA ASP- 70 12.500% * 58.6124% (0.23 10.0 5.15 29.24) = 58.612% kept HN ASP- 30 - HA ASP- 70 12.500% * 25.5583% (0.76 1.0 2.69 7.83) = 25.558% kept HN ASP- 54 - HA ASP- 70 12.500% * 12.5236% (0.64 1.0 1.58 3.46) = 12.524% kept HN LEU 35 - HA ASP- 70 12.500% * 1.9981% (0.49 1.0 0.33 0.02) = 1.998% kept HN THR 106 - HA ASP- 70 12.500% * 0.7339% (0.12 1.0 0.50 0.02) = 0.734% HN VAL 114 - HA ASP- 70 12.500% * 0.4102% (0.37 1.0 0.09 0.02) = 0.410% HN PHE 91 - HA ASP- 70 12.500% * 0.1379% (0.55 1.0 0.02 0.02) = 0.138% HN LYS+ 92 - HA ASP- 70 12.500% * 0.0257% (0.10 1.0 0.02 0.02) = 0.026% Peak 2421 (8.08, 2.63, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.511, support = 3.32, residual support = 17.7: HN LEU 71 - HB3 ASP- 70 12.500% * 52.4593% (0.40 5.36 29.24) = 52.459% kept HN ASP- 30 - HB3 ASP- 70 12.500% * 22.2517% (0.70 1.30 7.83) = 22.252% kept HN ASP- 54 - HB3 ASP- 70 12.500% * 18.3629% (0.74 1.01 3.46) = 18.363% kept HN VAL 114 - HB3 ASP- 70 12.500% * 2.5226% (0.21 0.49 0.02) = 2.523% kept HN THR 2 - HB3 ASP- 70 12.500% * 2.3268% (0.10 0.92 0.02) = 2.327% kept HN THR 106 - HB3 ASP- 70 12.500% * 1.7428% (0.23 0.30 0.02) = 1.743% kept HN PHE 91 - HB3 ASP- 70 12.500% * 0.1811% (0.37 0.02 0.02) = 0.181% HN LEU 35 - HB3 ASP- 70 12.500% * 0.1529% (0.31 0.02 0.02) = 0.153% Peak 2422 (8.27, 2.63, 40.25 ppm): 5 chemical-shift based assignments, quality = 0.57, support = 4.99, residual support = 41.2: O HN ASP- 70 - HB3 ASP- 70 20.000% * 92.3904% (0.58 10.0 5.30 44.57) = 92.390% kept HN ASP- 55 - HB3 ASP- 70 20.000% * 6.0653% (0.52 1.0 1.46 0.11) = 6.065% kept HN ASP- 90 - HB3 ASP- 70 20.000% * 1.4520% (0.40 1.0 0.46 0.02) = 1.452% kept HN SER 103 - HB3 ASP- 70 20.000% * 0.0684% (0.43 1.0 0.02 0.02) = 0.068% HN ASP- 52 - HB3 ASP- 70 20.000% * 0.0239% (0.15 1.0 0.02 0.02) = 0.024% Peak 2423 (8.69, 2.63, 40.25 ppm): 3 chemical-shift based assignments, quality = 0.717, support = 2.43, residual support = 18.1: HN SER 67 - HB3 ASP- 70 33.333% * 74.2577% (0.75 2.87 23.98) = 74.258% kept HN ALA 81 - HB3 ASP- 70 33.333% * 25.6616% (0.63 1.18 1.11) = 25.662% kept HN VAL 84 - HB3 ASP- 70 33.333% * 0.0807% (0.12 0.02 0.02) = 0.081% Peak 2424 (8.69, 2.91, 40.25 ppm): 8 chemical-shift based assignments, quality = 0.669, support = 2.68, residual support = 13.9: HN SER 67 - HB2 ASP- 70 12.500% * 57.2835% (0.69 4.05 23.98) = 57.283% kept HN ALA 81 - HB2 ASP- 70 12.500% * 16.2968% (0.70 1.13 1.11) = 16.297% kept HN SER 67 - HB2 ASP- 30 12.500% * 10.5471% (0.69 0.75 0.02) = 10.547% kept HN SER 67 - HB2 ASP- 63 12.500% * 6.5433% (0.69 0.46 0.02) = 6.543% kept HN ALA 81 - HB2 ASP- 30 12.500% * 5.1031% (0.70 0.36 0.02) = 5.103% kept HN SER 67 - HB3 PHE 16 12.500% * 3.8704% (0.16 1.15 0.14) = 3.870% kept HN ALA 81 - HB2 ASP- 63 12.500% * 0.2873% (0.70 0.02 0.02) = 0.287% HN ALA 81 - HB3 PHE 16 12.500% * 0.0685% (0.17 0.02 0.02) = 0.068% Peak 2425 (8.08, 4.25, 55.78 ppm): 27 chemical-shift based assignments, quality = 0.206, support = 5.25, residual support = 106.4: O HN LEU 71 - HA LEU 71 3.704% * 58.1487% (0.23 10.0 5.96 130.53) = 58.149% kept O HN LEU 35 - HA LEU 35 3.704% * 18.7859% (0.08 10.0 7.75 159.61) = 18.786% kept HN ASP- 54 - HA LEU 71 3.704% * 6.4011% (0.30 1.0 1.72 3.53) = 6.401% kept HN ASP- 30 - HA LEU 35 3.704% * 6.2500% (0.25 1.0 2.04 3.55) = 6.250% kept HN ASP- 30 - HA LEU 71 3.704% * 3.9674% (0.22 1.0 1.44 1.61) = 3.967% kept HN ASP- 30 - HA MET 26 3.704% * 2.1444% (0.20 1.0 0.88 0.02) = 2.144% kept HN ASP- 54 - HA MET 26 3.704% * 2.0603% (0.27 1.0 0.62 0.02) = 2.060% kept HN LEU 71 - HA MET 26 3.704% * 1.1230% (0.21 1.0 0.44 0.02) = 1.123% kept HN LEU 35 - HA LEU 71 3.704% * 0.2469% (0.07 1.0 0.29 1.60) = 0.247% HN VAL 114 - HA LEU 35 3.704% * 0.1881% (0.05 1.0 0.33 0.02) = 0.188% HN THR 106 - HA LEU 71 3.704% * 0.1784% (0.16 1.0 0.09 0.02) = 0.178% HN PHE 91 - HA LEU 35 3.704% * 0.0960% (0.09 1.0 0.08 0.02) = 0.096% HN ASP- 54 - HA LEU 35 3.704% * 0.0827% (0.33 1.0 0.02 0.02) = 0.083% HN LEU 71 - HA LEU 35 3.704% * 0.0645% (0.26 1.0 0.02 1.60) = 0.064% HN THR 106 - HA LEU 35 3.704% * 0.0444% (0.18 1.0 0.02 0.02) = 0.044% HN THR 106 - HA MET 26 3.704% * 0.0355% (0.14 1.0 0.02 0.02) = 0.035% HN THR 2 - HA LEU 35 3.704% * 0.0235% (0.09 1.0 0.02 0.02) = 0.023% HN THR 2 - HA LEU 71 3.704% * 0.0212% (0.09 1.0 0.02 0.02) = 0.021% HN PHE 91 - HA LEU 71 3.704% * 0.0212% (0.09 1.0 0.02 0.02) = 0.021% HN THR 2 - HA MET 26 3.704% * 0.0187% (0.08 1.0 0.02 0.02) = 0.019% HN PHE 91 - HA MET 26 3.704% * 0.0187% (0.08 1.0 0.02 0.02) = 0.019% HN LYS+ 119 - HA LEU 35 3.704% * 0.0167% (0.07 1.0 0.02 0.02) = 0.017% HN LYS+ 119 - HA LEU 71 3.704% * 0.0151% (0.06 1.0 0.02 0.02) = 0.015% HN LEU 35 - HA MET 26 3.704% * 0.0150% (0.06 1.0 0.02 0.74) = 0.015% HN LYS+ 119 - HA MET 26 3.704% * 0.0133% (0.05 1.0 0.02 0.02) = 0.013% HN VAL 114 - HA LEU 71 3.704% * 0.0103% (0.04 1.0 0.02 0.02) = 0.010% HN VAL 114 - HA MET 26 3.704% * 0.0091% (0.04 1.0 0.02 0.02) = 0.009% Peak 2426 (8.08, 1.94, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.763, support = 5.54, residual support = 99.0: O HN LEU 71 - HB2 LEU 71 11.111% * 75.2421% (0.73 10.0 6.30 130.53) = 75.242% kept HN ASP- 54 - HB2 LEU 71 11.111% * 18.5131% (0.94 1.0 3.84 3.53) = 18.513% kept HN ASP- 30 - HB2 LEU 71 11.111% * 5.7223% (0.69 1.0 1.60 1.61) = 5.722% kept HN THR 106 - HB2 LEU 71 11.111% * 0.2308% (0.50 1.0 0.09 0.02) = 0.231% HN THR 2 - HB2 LEU 71 11.111% * 0.2095% (0.27 1.0 0.15 0.02) = 0.210% HN PHE 91 - HB2 LEU 71 11.111% * 0.0274% (0.27 1.0 0.02 0.02) = 0.027% HN LEU 35 - HB2 LEU 71 11.111% * 0.0219% (0.21 1.0 0.02 1.60) = 0.022% HN LYS+ 119 - HB2 LEU 71 11.111% * 0.0195% (0.19 1.0 0.02 0.02) = 0.019% HN VAL 114 - HB2 LEU 71 11.111% * 0.0133% (0.13 1.0 0.02 0.02) = 0.013% Peak 2427 (8.08, 1.75, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.746, support = 5.37, residual support = 109.9: O HN LEU 71 - HB3 LEU 71 11.111% * 83.8813% (0.73 10.0 6.08 130.53) = 83.881% kept HN ASP- 54 - HB3 LEU 71 11.111% * 9.8827% (0.94 1.0 1.84 3.53) = 9.883% kept HN ASP- 30 - HB3 LEU 71 11.111% * 5.8566% (0.69 1.0 1.47 1.61) = 5.857% kept HN THR 106 - HB3 LEU 71 11.111% * 0.2573% (0.50 1.0 0.09 0.02) = 0.257% HN THR 2 - HB3 LEU 71 11.111% * 0.0305% (0.27 1.0 0.02 0.02) = 0.031% HN PHE 91 - HB3 LEU 71 11.111% * 0.0305% (0.27 1.0 0.02 0.02) = 0.031% HN LEU 35 - HB3 LEU 71 11.111% * 0.0244% (0.21 1.0 0.02 1.60) = 0.024% HN LYS+ 119 - HB3 LEU 71 11.111% * 0.0217% (0.19 1.0 0.02 0.02) = 0.022% HN VAL 114 - HB3 LEU 71 11.111% * 0.0149% (0.13 1.0 0.02 0.02) = 0.015% Peak 2428 (7.67, 1.94, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.836, support = 6.35, residual support = 36.4: HN GLY 72 - HB2 LEU 71 33.333% * 79.8691% (0.86 7.54 44.88) = 79.869% kept HN LYS+ 33 - HB2 LEU 71 33.333% * 16.5580% (0.88 1.52 2.87) = 16.558% kept HN VAL 73 - HB2 LEU 71 33.333% * 3.5729% (0.15 1.96 2.56) = 3.573% kept Peak 2429 (7.67, 4.25, 55.78 ppm): 9 chemical-shift based assignments, quality = 0.273, support = 5.63, residual support = 38.4: O HN GLY 72 - HA LEU 71 11.111% * 84.6839% (0.27 10.0 6.40 44.88) = 84.684% kept HN LYS+ 33 - HA LEU 71 11.111% * 7.6591% (0.28 1.0 1.76 2.87) = 7.659% kept HN LYS+ 33 - HA LEU 35 11.111% * 3.5081% (0.31 1.0 0.73 4.00) = 3.508% kept HN GLY 72 - HA LEU 35 11.111% * 2.3371% (0.30 1.0 0.50 0.02) = 2.337% kept HN VAL 73 - HA LEU 71 11.111% * 1.6306% (0.05 1.0 2.24 2.56) = 1.631% kept HN LYS+ 33 - HA MET 26 11.111% * 0.0772% (0.25 1.0 0.02 1.33) = 0.077% HN GLY 72 - HA MET 26 11.111% * 0.0750% (0.24 1.0 0.02 0.02) = 0.075% HN VAL 73 - HA LEU 35 11.111% * 0.0162% (0.05 1.0 0.02 0.85) = 0.016% HN VAL 73 - HA MET 26 11.111% * 0.0129% (0.04 1.0 0.02 0.02) = 0.013% Peak 2430 (7.41, 4.25, 55.78 ppm): 12 chemical-shift based assignments, quality = 0.219, support = 6.86, residual support = 146.6: O HN MET 26 - HA MET 26 8.333% * 95.2223% (0.23 10.0 7.16 153.53) = 95.222% kept HN LYS+ 66 - HA LEU 71 8.333% * 2.5392% (0.08 1.0 1.58 15.07) = 2.539% kept HE21 GLN 49 - HA MET 26 8.333% * 1.2040% (0.10 1.0 0.56 0.02) = 1.204% kept HZ2 TRP 117 - HA MET 26 8.333% * 0.5098% (0.13 1.0 0.18 0.02) = 0.510% HN MET 26 - HA LEU 35 8.333% * 0.1192% (0.28 1.0 0.02 0.74) = 0.119% HN MET 26 - HA LEU 71 8.333% * 0.1075% (0.26 1.0 0.02 0.02) = 0.108% HZ2 TRP 117 - HA LEU 35 8.333% * 0.0695% (0.17 1.0 0.02 0.02) = 0.069% HZ2 TRP 117 - HA LEU 71 8.333% * 0.0627% (0.15 1.0 0.02 0.02) = 0.063% HE21 GLN 49 - HA LEU 35 8.333% * 0.0536% (0.13 1.0 0.02 0.12) = 0.054% HE21 GLN 49 - HA LEU 71 8.333% * 0.0483% (0.11 1.0 0.02 0.02) = 0.048% HN LYS+ 66 - HA LEU 35 8.333% * 0.0356% (0.08 1.0 0.02 0.02) = 0.036% HN LYS+ 66 - HA MET 26 8.333% * 0.0284% (0.07 1.0 0.02 0.02) = 0.028% Peak 2431 (7.38, 0.83, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.924, support = 3.8, residual support = 14.5: HN LYS+ 66 - HG LEU 71 33.333% * 96.1858% (0.95 3.93 15.07) = 96.186% kept QE PHE 16 - HG LEU 71 33.333% * 2.0013% (0.22 0.35 0.88) = 2.001% kept HD22 ASN 12 - HG LEU 71 33.333% * 1.8128% (0.20 0.36 0.02) = 1.813% kept Peak 2432 (7.67, 0.83, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.859, support = 6.27, residual support = 32.2: HN GLY 72 - HG LEU 71 33.333% * 69.8517% (0.89 7.77 44.88) = 69.852% kept HN LYS+ 33 - HG LEU 71 33.333% * 25.6996% (0.91 2.78 2.87) = 25.700% kept HN VAL 73 - HG LEU 71 33.333% * 4.4487% (0.15 2.88 2.56) = 4.449% kept Peak 2433 (8.08, 0.83, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.804, support = 4.76, residual support = 67.1: HN LEU 71 - HG LEU 71 11.111% * 50.3204% (0.75 6.65 130.53) = 50.320% kept HN ASP- 54 - HG LEU 71 11.111% * 32.0435% (0.97 3.30 3.53) = 32.044% kept HN ASP- 30 - HG LEU 71 11.111% * 15.8674% (0.72 2.21 1.61) = 15.867% kept HN LEU 35 - HG LEU 71 11.111% * 0.7624% (0.22 0.35 1.60) = 0.762% HN THR 106 - HG LEU 71 11.111% * 0.4640% (0.52 0.09 0.02) = 0.464% HN THR 2 - HG LEU 71 11.111% * 0.4212% (0.27 0.15 0.02) = 0.421% HN PHE 91 - HG LEU 71 11.111% * 0.0550% (0.27 0.02 0.02) = 0.055% HN LYS+ 119 - HG LEU 71 11.111% * 0.0392% (0.20 0.02 0.02) = 0.039% HN VAL 114 - HG LEU 71 11.111% * 0.0268% (0.13 0.02 0.02) = 0.027% Peak 2434 (8.30, 0.83, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.464, support = 1.77, residual support = 3.64: HN VAL 39 - HG LEU 71 16.667% * 41.7283% (0.44 2.41 7.59) = 41.728% kept HN ASP- 55 - HG LEU 71 16.667% * 35.1587% (0.52 1.73 0.95) = 35.159% kept HN LEU 28 - HG LEU 71 16.667% * 12.4828% (0.37 0.86 0.67) = 12.483% kept HN GLN 56 - HG LEU 71 16.667% * 6.6529% (0.25 0.69 0.85) = 6.653% kept HN MET 102 - HG LEU 71 16.667% * 3.4767% (0.98 0.09 0.02) = 3.477% kept HN SER 103 - HG LEU 71 16.667% * 0.5005% (0.64 0.02 0.02) = 0.501% Peak 2435 (8.48, 0.83, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.414, support = 2.67, residual support = 3.79: HN LEU 68 - HG LEU 71 16.667% * 52.3884% (0.48 2.70 5.21) = 52.388% kept HN LYS+ 69 - HG LEU 71 16.667% * 37.0060% (0.27 3.34 2.86) = 37.006% kept HN GLU- 89 - HG LEU 71 16.667% * 4.6942% (0.75 0.15 0.02) = 4.694% kept HN GLU- 60 - HG LEU 71 16.667% * 3.6921% (0.52 0.18 0.02) = 3.692% kept HN ASN 12 - HG LEU 71 16.667% * 2.0617% (0.30 0.17 0.02) = 2.062% kept HN ASP- 15 - HG LEU 71 16.667% * 0.1575% (0.20 0.02 0.02) = 0.157% Peak 2436 (4.66, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.926, support = 3.02, residual support = 10.7: HA SER 67 - QD2 LEU 71 14.286% * 35.8952% (0.99 3.51 14.60) = 35.895% kept HA ARG+ 47 - QD2 LEU 71 14.286% * 30.9695% (0.91 3.28 15.99) = 30.970% kept HA LEU 61 - QD2 LEU 71 14.286% * 27.1234% (0.99 2.65 1.95) = 27.123% kept HA PRO 17 - QD2 LEU 71 14.286% * 2.9506% (0.56 0.51 0.02) = 2.951% kept HA ASP- 15 - QD2 LEU 71 14.286% * 1.6570% (0.41 0.39 0.02) = 1.657% kept HA MET 18 - QD2 LEU 71 14.286% * 0.8289% (0.37 0.22 0.02) = 0.829% HA SER 27 - QD2 LEU 71 14.286% * 0.5754% (0.17 0.32 0.02) = 0.575% Peak 2437 (7.27, 1.06, 23.75 ppm): 5 chemical-shift based assignments, quality = 0.931, support = 2.17, residual support = 3.43: HN ASP- 63 - QD2 LEU 71 20.000% * 59.3027% (0.98 2.66 5.02) = 59.303% kept QD PHE 16 - QD2 LEU 71 20.000% * 34.3740% (0.97 1.57 0.88) = 34.374% kept HN MET 46 - QD2 LEU 71 20.000% * 5.6387% (0.27 0.91 2.65) = 5.639% kept QE PHE 91 - QD2 LEU 71 20.000% * 0.4314% (0.95 0.02 0.02) = 0.431% HE1 HIS 80 - QD2 LEU 71 20.000% * 0.2531% (0.56 0.02 0.02) = 0.253% Peak 2438 (7.38, 1.06, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.892, support = 3.95, residual support = 13.9: HN LYS+ 66 - QD2 LEU 71 33.333% * 92.0795% (0.95 4.21 15.07) = 92.079% kept QE PHE 16 - QD2 LEU 71 33.333% * 4.3085% (0.22 0.85 0.88) = 4.309% kept HD22 ASN 12 - QD2 LEU 71 33.333% * 3.6120% (0.20 0.81 0.02) = 3.612% kept Peak 2439 (7.67, 1.06, 23.75 ppm): 3 chemical-shift based assignments, quality = 0.856, support = 6.43, residual support = 35.4: HN GLY 72 - QD2 LEU 71 33.333% * 77.5406% (0.88 7.74 44.88) = 77.541% kept HN LYS+ 33 - QD2 LEU 71 33.333% * 17.9651% (0.91 1.74 2.87) = 17.965% kept HN VAL 73 - QD2 LEU 71 33.333% * 4.4943% (0.15 2.61 2.56) = 4.494% kept Peak 2440 (8.09, 1.06, 23.75 ppm): 7 chemical-shift based assignments, quality = 0.824, support = 5.33, residual support = 89.1: HN LEU 71 - QD2 LEU 71 14.286% * 67.7097% (0.93 6.78 130.53) = 67.710% kept HN ASP- 30 - QD2 LEU 71 14.286% * 16.3310% (0.48 3.18 1.61) = 16.331% kept HN ASP- 54 - QD2 LEU 71 14.286% * 13.8915% (0.82 1.58 3.53) = 13.891% kept HN THR 2 - QD2 LEU 71 14.286% * 0.7862% (0.48 0.15 0.02) = 0.786% HN THR 106 - QD2 LEU 71 14.286% * 0.7186% (0.75 0.09 0.02) = 0.719% HN GLU- 8 - QD2 LEU 71 14.286% * 0.4839% (0.15 0.30 0.02) = 0.484% HN LYS+ 119 - QD2 LEU 71 14.286% * 0.0792% (0.37 0.02 0.02) = 0.079% Peak 2441 (8.82, 1.06, 23.75 ppm): 2 chemical-shift based assignments, quality = 0.863, support = 3.22, residual support = 4.41: HN THR 62 - QD2 LEU 71 50.000% * 93.6827% (0.88 3.42 4.63) = 93.683% kept HN ARG+ 78 - QD2 LEU 71 50.000% * 6.3173% (0.56 0.37 1.06) = 6.317% kept Peak 2442 (4.66, 0.83, 28.28 ppm): 7 chemical-shift based assignments, quality = 0.86, support = 2.68, residual support = 6.95: T HA LEU 61 - HG LEU 71 14.286% * 60.9508% (0.91 10.00 1.38 1.95) = 60.951% kept HA ARG+ 47 - HG LEU 71 14.286% * 19.5714% (0.72 1.00 5.64 15.99) = 19.571% kept HA SER 67 - HG LEU 71 14.286% * 18.0528% (0.91 1.00 4.09 14.60) = 18.053% kept HA SER 27 - HG LEU 71 14.286% * 0.8222% (0.34 1.00 0.50 0.02) = 0.822% HA MET 18 - HG LEU 71 14.286% * 0.5489% (0.60 1.00 0.19 0.02) = 0.549% HA PRO 17 - HG LEU 71 14.286% * 0.0326% (0.34 1.00 0.02 0.02) = 0.033% HA ASP- 15 - HG LEU 71 14.286% * 0.0213% (0.22 1.00 0.02 0.02) = 0.021% Peak 2443 (8.09, 1.76, 26.66 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2444 (3.86, 1.94, 42.84 ppm): 11 chemical-shift based assignments, quality = 0.736, support = 2.36, residual support = 6.84: HA VAL 39 - HB2 LEU 71 9.091% * 30.0492% (0.88 2.88 7.59) = 30.049% kept HB3 SER 67 - HB2 LEU 71 9.091% * 23.8819% (0.66 3.07 14.60) = 23.882% kept HA LEU 68 - HB2 LEU 71 9.091% * 18.2866% (0.54 2.85 5.21) = 18.287% kept HA1 GLY 108 - HB2 LEU 71 9.091% * 11.9817% (0.73 1.39 0.73) = 11.982% kept QB SER 95 - HB2 LEU 71 9.091% * 7.1667% (0.92 0.66 0.02) = 7.167% kept HB THR 41 - HB2 LEU 71 9.091% * 4.1944% (0.92 0.38 0.52) = 4.194% kept HB3 SER 45 - HB2 LEU 71 9.091% * 2.2891% (0.54 0.36 0.20) = 2.289% kept HD2 PRO 17 - HB2 LEU 71 9.091% * 1.9554% (0.50 0.33 0.02) = 1.955% kept QB SER 103 - HB2 LEU 71 9.091% * 0.1015% (0.43 0.02 0.02) = 0.101% HA1 GLY 64 - HB2 LEU 71 9.091% * 0.0629% (0.27 0.02 0.02) = 0.063% HA LYS+ 33 - HB2 LEU 71 9.091% * 0.0306% (0.13 0.02 2.87) = 0.031% Peak 2445 (3.87, 1.75, 42.84 ppm): 10 chemical-shift based assignments, quality = 0.894, support = 2.12, residual support = 6.26: HA VAL 39 - HB3 LEU 71 10.000% * 25.6038% (0.88 3.13 7.59) = 25.604% kept HB3 SER 67 - HB3 LEU 71 10.000% * 20.9495% (0.95 2.37 14.60) = 20.949% kept HA LEU 68 - HB3 LEU 71 10.000% * 20.7122% (0.92 2.42 5.21) = 20.712% kept HA1 GLY 108 - HB3 LEU 71 10.000% * 10.2008% (0.95 1.15 0.73) = 10.201% kept HB THR 41 - HB3 LEU 71 10.000% * 9.7858% (0.83 1.27 0.52) = 9.786% kept HB3 SER 45 - HB3 LEU 71 10.000% * 5.3337% (0.92 0.62 0.20) = 5.334% kept QB SER 95 - HB3 LEU 71 10.000% * 4.7659% (0.83 0.62 0.02) = 4.766% kept HA VAL 38 - HB3 LEU 71 10.000% * 2.5346% (0.39 0.69 1.55) = 2.535% kept HA LYS+ 33 - HB3 LEU 71 10.000% * 0.0864% (0.47 0.02 2.87) = 0.086% HD2 PRO 17 - HB3 LEU 71 10.000% * 0.0274% (0.15 0.02 0.02) = 0.027% Peak 2446 (3.87, 0.83, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.929, support = 3.55, residual support = 6.64: T HA LEU 68 - HG LEU 71 10.000% * 40.0178% (0.95 10.00 4.48 5.21) = 40.018% kept T HA VAL 39 - HG LEU 71 10.000% * 38.2782% (0.91 10.00 2.76 7.59) = 38.278% kept HB3 SER 67 - HG LEU 71 10.000% * 10.8318% (0.99 1.00 5.24 14.60) = 10.832% kept HA1 GLY 108 - HG LEU 71 10.000% * 3.0545% (0.99 1.00 1.48 0.73) = 3.054% kept HB3 SER 45 - HG LEU 71 10.000% * 2.7565% (0.95 1.00 1.38 0.20) = 2.757% kept HB THR 41 - HG LEU 71 10.000% * 2.3554% (0.86 1.00 1.31 0.52) = 2.355% kept QB SER 95 - HG LEU 71 10.000% * 1.2182% (0.86 1.00 0.68 0.02) = 1.218% kept HA LYS+ 33 - HG LEU 71 10.000% * 1.0257% (0.48 1.00 1.02 2.87) = 1.026% kept HA VAL 38 - HG LEU 71 10.000% * 0.4555% (0.41 1.00 0.53 1.55) = 0.456% HD2 PRO 17 - HG LEU 71 10.000% * 0.0064% (0.15 1.00 0.02 0.02) = 0.006% Peak 2447 (3.87, 1.06, 23.75 ppm): 10 chemical-shift based assignments, quality = 0.927, support = 3.17, residual support = 7.99: HB3 SER 67 - QD2 LEU 71 10.000% * 38.8091% (0.98 5.10 14.60) = 38.809% kept HA LEU 68 - QD2 LEU 71 10.000% * 23.5545% (0.95 3.20 5.21) = 23.555% kept HA VAL 39 - QD2 LEU 71 10.000% * 11.9987% (0.91 1.71 7.59) = 11.999% kept HA1 GLY 108 - QD2 LEU 71 10.000% * 8.7701% (0.98 1.15 0.73) = 8.770% kept HB3 SER 45 - QD2 LEU 71 10.000% * 5.1092% (0.95 0.69 0.20) = 5.109% kept HB THR 41 - QD2 LEU 71 10.000% * 4.7149% (0.85 0.71 0.52) = 4.715% kept HA LYS+ 33 - QD2 LEU 71 10.000% * 3.1604% (0.48 0.85 2.87) = 3.160% kept QB SER 95 - QD2 LEU 71 10.000% * 2.2116% (0.85 0.33 0.02) = 2.212% kept HD2 PRO 17 - QD2 LEU 71 10.000% * 1.6088% (0.15 1.37 0.02) = 1.609% kept HA VAL 38 - QD2 LEU 71 10.000% * 0.0626% (0.41 0.02 1.55) = 0.063% Peak 2448 (2.93, 1.06, 23.75 ppm): 14 chemical-shift based assignments, quality = 0.798, support = 2.55, residual support = 14.2: HB2 ASP- 70 - QD2 LEU 71 7.143% * 43.3661% (0.82 4.15 29.24) = 43.366% kept HB2 ASP- 63 - QD2 LEU 71 7.143% * 20.2453% (0.82 1.94 5.02) = 20.245% kept HB3 PHE 16 - QD2 LEU 71 7.143% * 16.3184% (0.91 1.41 0.88) = 16.318% kept HB2 ASP- 30 - QD2 LEU 71 7.143% * 10.2330% (0.82 0.98 1.61) = 10.233% kept HD3 LYS+ 33 - QD2 LEU 71 7.143% * 1.8798% (0.64 0.23 2.87) = 1.880% kept HE2 LYS+ 33 - QD2 LEU 71 7.143% * 1.6476% (0.64 0.20 2.87) = 1.648% kept HE3 LYS+ 33 - QD2 LEU 71 7.143% * 1.4801% (0.25 0.47 2.87) = 1.480% kept HD3 ARG+ 74 - QD2 LEU 71 7.143% * 1.4093% (0.56 0.20 0.02) = 1.409% kept HB2 ASP- 54 - QD2 LEU 71 7.143% * 1.2780% (0.27 0.37 3.53) = 1.278% kept HB2 PHE 51 - QD2 LEU 71 7.143% * 1.1079% (0.41 0.22 0.02) = 1.108% kept HE3 LYS+ 58 - QD2 LEU 71 7.143% * 0.8463% (0.64 0.10 0.12) = 0.846% HB3 TYR 107 - QD2 LEU 71 7.143% * 0.0939% (0.37 0.02 0.02) = 0.094% HG2 MET 26 - QD2 LEU 71 7.143% * 0.0557% (0.22 0.02 0.02) = 0.056% HB2 ASP- 55 - QD2 LEU 71 7.143% * 0.0386% (0.15 0.02 0.95) = 0.039% Peak 2449 (2.50, 1.06, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.767, support = 1.81, residual support = 3.35: HB3 ASP- 63 - QD2 LEU 71 16.667% * 53.6115% (0.85 2.29 5.02) = 53.611% kept HB3 ASP- 30 - QD2 LEU 71 16.667% * 32.5393% (0.79 1.50 1.61) = 32.539% kept QB ASP- 15 - QD2 LEU 71 16.667% * 9.5923% (0.44 0.79 0.02) = 9.592% kept HB3 ASP- 54 - QD2 LEU 71 16.667% * 3.7941% (0.25 0.56 3.53) = 3.794% kept QB MET 96 - QD2 LEU 71 16.667% * 0.3795% (0.17 0.08 0.02) = 0.379% HB3 ASP- 90 - QD2 LEU 71 16.667% * 0.0834% (0.15 0.02 0.02) = 0.083% Peak 2450 (1.58, 1.06, 23.75 ppm): 11 chemical-shift based assignments, quality = 0.833, support = 2.63, residual support = 9.07: HG2 ARG+ 47 - QD2 LEU 71 9.091% * 35.2184% (0.98 3.68 15.99) = 35.218% kept QG2 THR 10 - QD2 LEU 71 9.091% * 26.4980% (0.78 3.51 6.52) = 26.498% kept QD LYS+ 66 - QD2 LEU 71 9.091% * 10.7293% (0.52 2.13 15.07) = 10.729% kept HG3 LYS+ 34 - QD2 LEU 71 9.091% * 7.7395% (0.93 0.85 0.02) = 7.739% kept HB3 LYS+ 58 - QD2 LEU 71 9.091% * 5.5590% (0.76 0.75 0.12) = 5.559% kept HB2 LEU 57 - QD2 LEU 71 9.091% * 4.6816% (0.93 0.52 0.14) = 4.682% kept QD LYS+ 58 - QD2 LEU 71 9.091% * 4.3309% (0.99 0.45 0.12) = 4.331% kept QD LYS+ 69 - QD2 LEU 71 9.091% * 2.5246% (0.44 0.59 2.86) = 2.525% kept HB3 GLN 49 - QD2 LEU 71 9.091% * 2.4778% (0.56 0.46 0.02) = 2.478% kept QB ARG+ 115 - QD2 LEU 71 9.091% * 0.1878% (0.97 0.02 0.02) = 0.188% HB3 LEU 37 - QD2 LEU 71 9.091% * 0.0533% (0.27 0.02 0.02) = 0.053% Peak 2451 (1.39, 1.06, 23.75 ppm): 6 chemical-shift based assignments, quality = 0.883, support = 2.73, residual support = 4.86: QG2 THR 10 - QD2 LEU 71 16.667% * 73.3788% (0.96 3.51 6.52) = 73.379% kept HG LEU 28 - QD2 LEU 71 16.667% * 9.0831% (0.56 0.75 0.67) = 9.083% kept HB2 ARG+ 74 - QD2 LEU 71 16.667% * 7.0406% (0.85 0.38 0.02) = 7.041% kept QB ALA 65 - QD2 LEU 71 16.667% * 5.8186% (0.37 0.72 0.15) = 5.819% kept QG LYS+ 119 - QD2 LEU 71 16.667% * 4.6040% (0.97 0.22 0.02) = 4.604% kept HB3 LEU 7 - QD2 LEU 71 16.667% * 0.0749% (0.17 0.02 0.02) = 0.075% Peak 2452 (1.29, 1.06, 23.75 ppm): 9 chemical-shift based assignments, quality = 0.811, support = 2.53, residual support = 4.38: QG2 THR 10 - QD2 LEU 71 11.111% * 63.3600% (0.79 3.51 6.52) = 63.360% kept HG12 ILE 48 - QD2 LEU 71 11.111% * 20.5784% (0.91 0.99 0.73) = 20.578% kept HB3 LEU 31 - QD2 LEU 71 11.111% * 14.2021% (0.88 0.70 0.70) = 14.202% kept QG LYS+ 21 - QD2 LEU 71 11.111% * 0.4433% (0.97 0.02 0.02) = 0.443% QG LYS+ 92 - QD2 LEU 71 11.111% * 0.4278% (0.93 0.02 0.02) = 0.428% QG LYS+ 99 - QD2 LEU 71 11.111% * 0.2561% (0.56 0.02 0.02) = 0.256% HB3 LYS+ 21 - QD2 LEU 71 11.111% * 0.2561% (0.56 0.02 0.02) = 0.256% HG13 ILE 79 - QD2 LEU 71 11.111% * 0.2561% (0.56 0.02 0.29) = 0.256% QB ALA 116 - QD2 LEU 71 11.111% * 0.2201% (0.48 0.02 0.02) = 0.220% Peak 2453 (0.51, 1.06, 23.75 ppm): 1 chemical-shift based assignment, quality = 0.966, support = 0.267, residual support = 0.669: QD1 LEU 28 - QD2 LEU 71 100.000% *100.0000% (0.97 0.27 0.67) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 2454 (1.33, 0.83, 28.28 ppm): 11 chemical-shift based assignments, quality = 0.719, support = 2.08, residual support = 7.13: QG2 THR 10 - HG LEU 71 9.091% * 37.1023% (0.88 2.23 6.52) = 37.102% kept HG3 ARG+ 47 - HG LEU 71 9.091% * 27.4741% (0.41 3.59 15.99) = 27.474% kept HB3 LEU 35 - HG LEU 71 9.091% * 13.9301% (0.99 0.75 1.60) = 13.930% kept HB3 LEU 28 - HG LEU 71 9.091% * 13.9249% (0.75 0.98 0.67) = 13.925% kept HG2 LYS+ 20 - HG LEU 71 9.091% * 4.3895% (0.79 0.29 0.02) = 4.390% kept HB3 LEU 7 - HG LEU 71 9.091% * 1.6148% (0.22 0.39 0.02) = 1.615% kept HB3 LYS+ 21 - HG LEU 71 9.091% * 0.4323% (0.25 0.09 0.02) = 0.432% QG LYS+ 120 - HG LEU 71 9.091% * 0.3715% (0.99 0.02 0.02) = 0.371% HG3 LYS+ 58 - HG LEU 71 9.091% * 0.3229% (0.86 0.02 0.12) = 0.323% HB2 LYS+ 20 - HG LEU 71 9.091% * 0.2845% (0.75 0.02 0.02) = 0.285% QG LYS+ 109 - HG LEU 71 9.091% * 0.1531% (0.41 0.02 0.02) = 0.153% Peak 2455 (0.86, 4.13, 45.10 ppm): 12 chemical-shift based assignments, quality = 0.492, support = 1.1, residual support = 6.99: T QD2 LEU 37 - HA1 GLY 72 8.333% * 51.1664% (0.59 10.00 0.36 0.02) = 51.166% kept QD1 LEU 50 - HA1 GLY 72 8.333% * 20.7914% (0.52 1.00 1.70 3.54) = 20.791% kept HG LEU 71 - HA1 GLY 72 8.333% * 13.7738% (0.17 1.00 3.51 44.88) = 13.774% kept QD1 LEU 7 - HA1 GLY 72 8.333% * 7.1423% (0.38 1.00 0.78 0.33) = 7.142% kept QD1 LEU 68 - HA1 GLY 72 8.333% * 4.9051% (0.59 1.00 0.35 0.74) = 4.905% kept QG1 VAL 114 - HA1 GLY 72 8.333% * 1.1269% (0.13 1.00 0.36 0.02) = 1.127% kept QD1 ILE 9 - HA1 GLY 72 8.333% * 0.2360% (0.50 1.00 0.02 0.02) = 0.236% QG1 VAL 84 - HA1 GLY 72 8.333% * 0.2159% (0.45 1.00 0.02 0.02) = 0.216% QG2 ILE 9 - HA1 GLY 72 8.333% * 0.2052% (0.43 1.00 0.02 0.02) = 0.205% QG2 VAL 39 - HA1 GLY 72 8.333% * 0.1941% (0.41 1.00 0.02 1.15) = 0.194% QG2 VAL 84 - HA1 GLY 72 8.333% * 0.1267% (0.27 1.00 0.02 0.02) = 0.127% QG2 ILE 79 - HA1 GLY 72 8.333% * 0.1162% (0.24 1.00 0.02 0.02) = 0.116% Peak 2456 (0.86, 3.47, 45.10 ppm): 12 chemical-shift based assignments, quality = 0.523, support = 1.1, residual support = 1.9: QD1 LEU 50 - HA2 GLY 72 8.333% * 49.3233% (0.59 1.60 3.54) = 49.323% kept QD1 LEU 7 - HA2 GLY 72 8.333% * 21.6988% (0.52 0.80 0.33) = 21.699% kept QD2 LEU 37 - HA2 GLY 72 8.333% * 12.2593% (0.55 0.43 0.02) = 12.259% kept QD1 LEU 68 - HA2 GLY 72 8.333% * 9.1580% (0.52 0.34 0.74) = 9.158% kept QG2 VAL 38 - HA2 GLY 72 8.333% * 5.7212% (0.10 1.05 0.14) = 5.721% kept QD1 ILE 9 - HA2 GLY 72 8.333% * 0.3781% (0.36 0.02 0.02) = 0.378% QG1 VAL 84 - HA2 GLY 72 8.333% * 0.3280% (0.31 0.02 0.02) = 0.328% QG2 ILE 9 - HA2 GLY 72 8.333% * 0.3034% (0.29 0.02 0.02) = 0.303% QG2 VAL 39 - HA2 GLY 72 8.333% * 0.2795% (0.27 0.02 1.15) = 0.279% QG1 VAL 114 - HA2 GLY 72 8.333% * 0.2563% (0.24 0.02 0.02) = 0.256% QG2 VAL 84 - HA2 GLY 72 8.333% * 0.1554% (0.15 0.02 0.02) = 0.155% QG2 ILE 79 - HA2 GLY 72 8.333% * 0.1388% (0.13 0.02 0.02) = 0.139% Peak 2457 (1.26, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2458 (7.66, 4.13, 45.10 ppm): 3 chemical-shift based assignments, quality = 0.589, support = 3.9, residual support = 18.9: O HN GLY 72 - HA1 GLY 72 33.333% * 97.9730% (0.59 10.0 3.97 19.28) = 97.973% kept HN LYS+ 33 - HA1 GLY 72 33.333% * 2.0098% (0.38 1.0 0.63 0.48) = 2.010% kept HN PHE 16 - HA1 GLY 72 33.333% * 0.0172% (0.10 1.0 0.02 2.71) = 0.017% Peak 2459 (7.65, 3.47, 45.10 ppm): 4 chemical-shift based assignments, quality = 0.512, support = 3.73, residual support = 19.0: O HN GLY 72 - HA2 GLY 72 25.000% * 98.7430% (0.52 10.0 3.77 19.28) = 98.743% kept HN LYS+ 33 - HA2 GLY 72 25.000% * 1.1988% (0.22 1.0 0.56 0.48) = 1.199% kept HN PHE 16 - HA2 GLY 72 25.000% * 0.0427% (0.22 1.0 0.02 2.71) = 0.043% HD21 ASN 88 - HA2 GLY 72 25.000% * 0.0154% (0.08 1.0 0.02 0.02) = 0.015% Peak 2460 (4.91, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2461 (6.93, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2462 (7.68, 3.11, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2463 (3.85, 1.61, 30.87 ppm): 10 chemical-shift based assignments, quality = 0.429, support = 0.467, residual support = 0.462: HD2 PRO 17 - HB VAL 73 10.000% * 42.9216% (0.67 0.44 0.31) = 42.922% kept HA VAL 39 - HB VAL 73 10.000% * 22.5315% (0.25 0.62 1.37) = 22.532% kept QB SER 95 - HB VAL 73 10.000% * 15.0208% (0.30 0.34 0.12) = 15.021% kept HB3 SER 67 - HB VAL 73 10.000% * 11.8961% (0.12 0.70 0.02) = 11.896% kept HA1 GLY 108 - HB VAL 73 10.000% * 1.9205% (0.15 0.09 0.02) = 1.921% kept QB SER 103 - HB VAL 73 10.000% * 1.8784% (0.65 0.02 0.02) = 1.878% kept HA1 GLY 64 - HB VAL 73 10.000% * 1.6258% (0.57 0.02 0.02) = 1.626% kept QB SER 113 - HB VAL 73 10.000% * 0.9474% (0.33 0.02 0.02) = 0.947% HB THR 41 - HB VAL 73 10.000% * 0.8726% (0.30 0.02 0.02) = 0.873% HA LEU 31 - HB VAL 73 10.000% * 0.3852% (0.13 0.02 4.08) = 0.385% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 2464 (6.43, 1.61, 30.87 ppm): 1 chemical-shift based assignment, quality = 0.491, support = 4.06, residual support = 29.0: T QE TYR 5 - HB VAL 73 100.000% *100.0000% (0.49 10.00 4.06 28.97) = 100.000% kept Peak 2465 (6.70, 1.61, 30.87 ppm): 2 chemical-shift based assignments, quality = 0.457, support = 3.82, residual support = 27.9: T QD TYR 5 - HB VAL 73 50.000% * 96.0653% (0.46 10.00 3.92 28.97) = 96.065% kept QD PHE 51 - HB VAL 73 50.000% * 3.9347% (0.25 1.00 1.50 1.43) = 3.935% kept Peak 2466 (7.69, 1.61, 30.87 ppm): 4 chemical-shift based assignments, quality = 0.565, support = 3.8, residual support = 44.5: O HN VAL 73 - HB VAL 73 25.000% * 93.8651% (0.59 10.0 3.88 46.90) = 93.865% kept HN GLY 72 - HB VAL 73 25.000% * 3.6556% (0.12 1.0 3.86 12.95) = 3.656% kept HN LYS+ 33 - HB VAL 73 25.000% * 2.4553% (0.41 1.0 0.75 0.15) = 2.455% kept HN THR 42 - HB VAL 73 25.000% * 0.0241% (0.15 1.0 0.02 0.02) = 0.024% Peak 2467 (4.90, 0.90, 63.87 ppm): 1 chemical-shift based assignment, quality = 0.698, support = 2.73, residual support = 5.82: HA GLU- 60 - QG1 VAL 73 100.000% *100.0000% (0.70 2.73 5.82) = 100.000% kept Peak 2468 (7.68, 0.90, 63.87 ppm): 3 chemical-shift based assignments, quality = 0.468, support = 3.55, residual support = 31.8: HN VAL 73 - QG1 VAL 73 33.333% * 59.1392% (0.51 4.10 46.90) = 59.139% kept HN GLY 72 - QG1 VAL 73 33.333% * 30.9816% (0.31 3.48 12.95) = 30.982% kept HN LYS+ 33 - QG1 VAL 73 33.333% * 9.8792% (0.72 0.48 0.15) = 9.879% kept Peak 2469 (7.32, 0.90, 63.87 ppm): 4 chemical-shift based assignments, quality = 0.292, support = 0.632, residual support = 0.544: HN VAL 38 - QG1 VAL 73 25.000% * 47.7128% (0.28 0.59 0.18) = 47.713% kept HE1 HIS 80 - QG1 VAL 73 25.000% * 32.7526% (0.11 1.02 1.34) = 32.753% kept HN THR 41 - QG1 VAL 73 25.000% * 14.8107% (0.54 0.10 0.02) = 14.811% kept HN THR 14 - QG1 VAL 73 25.000% * 4.7240% (0.83 0.02 0.37) = 4.724% kept Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 2470 (8.33, 0.90, 63.87 ppm): 11 chemical-shift based assignments, quality = 0.688, support = 0.648, residual support = 0.536: HN ASP- 83 - QG1 VAL 73 9.091% * 44.1400% (0.67 0.93 0.42) = 44.140% kept HN GLN 56 - QG1 VAL 73 9.091% * 25.6137% (0.82 0.44 0.02) = 25.614% kept HN VAL 39 - QG1 VAL 73 9.091% * 25.0311% (0.70 0.50 1.37) = 25.031% kept HN LEU 28 - QG1 VAL 73 9.091% * 1.0674% (0.75 0.02 0.02) = 1.067% kept HN GLU- 101 - QG1 VAL 73 9.091% * 0.9531% (0.67 0.02 0.02) = 0.953% HN ASP- 112 - QG1 VAL 73 9.091% * 0.9531% (0.67 0.02 0.02) = 0.953% HN GLU- 3 - QG1 VAL 73 9.091% * 0.6739% (0.47 0.02 0.02) = 0.674% HN ASP- 105 - QG1 VAL 73 9.091% * 0.5336% (0.37 0.02 0.02) = 0.534% HN ASN 88 - QG1 VAL 73 9.091% * 0.5336% (0.37 0.02 0.02) = 0.534% HN MET 102 - QG1 VAL 73 9.091% * 0.2650% (0.19 0.02 0.02) = 0.265% HN THR 11 - QG1 VAL 73 9.091% * 0.2355% (0.17 0.02 0.02) = 0.236% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 2471 (8.61, 0.90, 63.87 ppm): 5 chemical-shift based assignments, quality = 0.772, support = 0.679, residual support = 0.314: HN LEU 61 - QG1 VAL 73 20.000% * 41.1318% (0.83 0.75 0.28) = 41.132% kept HN LEU 57 - QG1 VAL 73 20.000% * 38.5151% (0.77 0.75 0.46) = 38.515% kept HN VAL 82 - QG1 VAL 73 20.000% * 18.8530% (0.67 0.43 0.10) = 18.853% kept HN MET 1 - QG1 VAL 73 20.000% * 1.0847% (0.82 0.02 0.02) = 1.085% kept HN GLU- 19 - QG1 VAL 73 20.000% * 0.4153% (0.31 0.02 0.02) = 0.415% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 2472 (3.31, 0.71, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.564, support = 2.14, residual support = 6.59: T QB TYR 77 - QG2 VAL 73 25.000% * 40.8328% (0.67 10.00 0.66 4.87) = 40.833% kept T HA ARG+ 74 - QG2 VAL 73 25.000% * 27.8488% (0.15 10.00 3.13 8.46) = 27.849% kept HD2 ARG+ 74 - QG2 VAL 73 25.000% * 25.7224% (0.75 1.00 3.73 8.46) = 25.722% kept HB2 HIS 80 - QG2 VAL 73 25.000% * 5.5960% (0.97 1.00 0.63 1.34) = 5.596% kept Peak 2473 (4.90, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 3.09, residual support = 5.82: HA GLU- 60 - QG2 VAL 73 100.000% *100.0000% (0.82 3.09 5.82) = 100.000% kept Peak 2474 (6.42, 0.71, 24.39 ppm): 1 chemical-shift based assignment, quality = 0.439, support = 4.96, residual support = 29.0: QE TYR 5 - QG2 VAL 73 100.000% *100.0000% (0.44 4.96 28.97) = 100.000% kept Peak 2475 (6.69, 0.71, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.334, support = 4.25, residual support = 20.7: T QD TYR 5 - QG2 VAL 73 50.000% * 70.1266% (0.40 10.00 5.11 28.97) = 70.127% kept T QD PHE 51 - QG2 VAL 73 50.000% * 29.8734% (0.17 10.00 2.24 1.43) = 29.873% kept Peak 2476 (6.92, 0.71, 24.39 ppm): 4 chemical-shift based assignments, quality = 0.481, support = 1.61, residual support = 3.03: QD TYR 77 - QG2 VAL 73 25.000% * 51.6366% (0.55 1.57 4.87) = 51.637% kept HN GLY 59 - QG2 VAL 73 25.000% * 37.2686% (0.30 2.07 1.38) = 37.269% kept QD TYR 22 - QG2 VAL 73 25.000% * 9.9534% (0.71 0.24 0.02) = 9.953% kept HD22 ASN 88 - QG2 VAL 73 25.000% * 1.1414% (0.96 0.02 0.02) = 1.141% kept Peak 2477 (7.67, 0.71, 24.39 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 3.46, residual support = 22.8: HN GLY 72 - QG2 VAL 73 33.333% * 50.5755% (0.63 3.52 12.95) = 50.575% kept HN VAL 73 - QG2 VAL 73 33.333% * 34.6610% (0.33 4.57 46.90) = 34.661% kept HN LYS+ 33 - QG2 VAL 73 33.333% * 14.7636% (0.98 0.67 0.15) = 14.764% kept Peak 2478 (1.13, 1.61, 30.87 ppm): 8 chemical-shift based assignments, quality = 0.638, support = 0.632, residual support = 3.8: T HB3 LEU 68 - HB VAL 73 12.500% * 65.3829% (0.68 10.00 0.48 1.53) = 65.383% kept HG3 ARG+ 78 - HB VAL 73 12.500% * 16.9566% (0.68 1.00 1.26 15.90) = 16.957% kept QG2 THR 14 - HB VAL 73 12.500% * 5.9885% (0.66 1.00 0.45 0.37) = 5.988% kept QG2 THR 10 - HB VAL 73 12.500% * 5.3507% (0.24 1.00 1.14 1.51) = 5.351% kept QG2 THR 2 - HB VAL 73 12.500% * 4.3886% (0.65 1.00 0.34 0.02) = 4.389% kept HB3 LYS+ 20 - HB VAL 73 12.500% * 0.9693% (0.59 1.00 0.08 0.02) = 0.969% HG3 LYS+ 20 - HB VAL 73 12.500% * 0.9099% (0.19 1.00 0.24 0.02) = 0.910% QG2 THR 11 - HB VAL 73 12.500% * 0.0535% (0.13 1.00 0.02 0.02) = 0.053% Peak 2479 (1.25, 0.71, 24.39 ppm): 8 chemical-shift based assignments, quality = 0.715, support = 1.28, residual support = 2.95: T HG LEU 31 - QG2 VAL 73 12.500% * 54.3744% (0.85 10.00 1.47 4.08) = 54.374% kept T HG LEU 50 - QG2 VAL 73 12.500% * 31.6357% (0.67 10.00 1.08 0.71) = 31.636% kept T HG13 ILE 79 - QG2 VAL 73 12.500% * 9.3235% (0.19 10.00 1.11 4.94) = 9.323% kept QG2 THR 10 - QG2 VAL 73 12.500% * 3.2655% (0.67 1.00 1.13 1.51) = 3.266% kept HB3 LEU 61 - QG2 VAL 73 12.500% * 0.9541% (0.93 1.00 0.24 0.28) = 0.954% QB ALA 116 - QG2 VAL 73 12.500% * 0.2579% (0.24 1.00 0.24 0.02) = 0.258% QG2 THR 85 - QG2 VAL 73 12.500% * 0.1721% (0.24 1.00 0.16 0.02) = 0.172% QG LYS+ 99 - QG2 VAL 73 12.500% * 0.0168% (0.19 1.00 0.02 0.02) = 0.017% Peak 2480 (2.90, 1.40, 33.78 ppm): 8 chemical-shift based assignments, quality = 0.908, support = 6.22, residual support = 176.6: O HD3 ARG+ 74 - HB2 ARG+ 74 12.500% * 99.2085% (0.92 10.0 6.27 178.05) = 99.209% kept HB2 ASP- 30 - HB2 ARG+ 74 12.500% * 0.3412% (0.68 1.0 0.09 0.02) = 0.341% HB2 ASP- 54 - HB2 ARG+ 74 12.500% * 0.1065% (0.98 1.0 0.02 0.02) = 0.107% HE3 LYS+ 33 - HB2 ARG+ 74 12.500% * 0.1053% (0.97 1.0 0.02 0.02) = 0.105% HB2 ASP- 70 - HB2 ARG+ 74 12.500% * 0.0738% (0.68 1.0 0.02 0.02) = 0.074% HB2 ASP- 63 - HB2 ARG+ 74 12.500% * 0.0738% (0.68 1.0 0.02 0.02) = 0.074% HB3 PHE 16 - HB2 ARG+ 74 12.500% * 0.0608% (0.56 1.0 0.02 0.02) = 0.061% HB3 TYR 100 - HB2 ARG+ 74 12.500% * 0.0299% (0.28 1.0 0.02 0.02) = 0.030% Peak 2481 (2.61, 3.34, 51.57 ppm): 11 chemical-shift based assignments, quality = 0.651, support = 2.45, residual support = 46.1: HB3 ASP- 75 - HA ARG+ 74 9.091% * 61.5155% (0.70 1.00 3.34 67.81) = 61.516% kept HB3 ASP- 6 - HA ARG+ 74 9.091% * 19.6568% (0.75 1.00 0.99 0.13) = 19.657% kept HB3 TYR 5 - HA ARG+ 74 9.091% * 14.3904% (0.40 1.00 1.37 29.95) = 14.390% kept T HB3 HIS 80 - HA ARG+ 74 9.091% * 3.0482% (0.58 10.00 0.02 0.10) = 3.048% kept QE LYS+ 99 - HA ARG+ 74 9.091% * 0.3953% (0.75 1.00 0.02 0.02) = 0.395% QB ASN 29 - HA ARG+ 74 9.091% * 0.3910% (0.74 1.00 0.02 0.02) = 0.391% HB3 ASP- 93 - HA ARG+ 74 9.091% * 0.2740% (0.52 1.00 0.02 0.02) = 0.274% HB3 ASP- 70 - HA ARG+ 74 9.091% * 0.0995% (0.19 1.00 0.02 0.02) = 0.099% QB MET 102 - HA ARG+ 74 9.091% * 0.0888% (0.17 1.00 0.02 0.02) = 0.089% HE2 LYS+ 32 - HA ARG+ 74 9.091% * 0.0789% (0.15 1.00 0.02 0.02) = 0.079% QG MET 18 - HA ARG+ 74 9.091% * 0.0615% (0.12 1.00 0.02 0.02) = 0.062% Peak 2482 (0.70, 3.34, 51.57 ppm): 6 chemical-shift based assignments, quality = 0.735, support = 2.89, residual support = 7.35: T QG2 VAL 73 - HA ARG+ 74 16.667% * 86.0773% (0.74 10.00 3.13 8.46) = 86.077% kept QG2 VAL 4 - HA ARG+ 74 16.667% * 6.2170% (0.73 1.00 1.47 0.53) = 6.217% kept QG1 VAL 4 - HA ARG+ 74 16.667% * 6.0750% (0.70 1.00 1.50 0.53) = 6.075% kept QD1 ILE 79 - HA ARG+ 74 16.667% * 1.4698% (0.73 1.00 0.35 0.02) = 1.470% kept QD1 LEU 57 - HA ARG+ 74 16.667% * 0.0847% (0.73 1.00 0.02 4.98) = 0.085% QG1 VAL 82 - HA ARG+ 74 16.667% * 0.0762% (0.65 1.00 0.02 0.02) = 0.076% Peak 2483 (1.16, 1.40, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.956, support = 6.02, residual support = 170.5: O HG2 ARG+ 74 - HB2 ARG+ 74 11.111% * 95.6737% (0.97 10.0 6.27 178.05) = 95.674% kept HB3 LEU 57 - HB2 ARG+ 74 11.111% * 3.1449% (0.83 1.0 0.77 4.98) = 3.145% kept QG2 THR 10 - HB2 ARG+ 74 11.111% * 0.9807% (0.42 1.0 0.48 0.02) = 0.981% QG2 THR 111 - HB2 ARG+ 74 11.111% * 0.0942% (0.96 1.0 0.02 0.02) = 0.094% QG LYS+ 118 - HB2 ARG+ 74 11.111% * 0.0301% (0.31 1.0 0.02 0.02) = 0.030% QG2 THR 42 - HB2 ARG+ 74 11.111% * 0.0271% (0.28 1.0 0.02 0.02) = 0.027% HG3 ARG+ 78 - HB2 ARG+ 74 11.111% * 0.0171% (0.17 1.0 0.02 0.35) = 0.017% HB3 LEU 68 - HB2 ARG+ 74 11.111% * 0.0171% (0.17 1.0 0.02 0.02) = 0.017% HG13 ILE 48 - HB2 ARG+ 74 11.111% * 0.0151% (0.15 1.0 0.02 0.02) = 0.015% Peak 2484 (0.94, 1.40, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.817, support = 5.91, residual support = 160.8: O HG3 ARG+ 74 - HB2 ARG+ 74 16.667% * 89.9867% (0.86 10.0 6.27 178.05) = 89.987% kept QG1 VAL 73 - HB2 ARG+ 74 16.667% * 5.2204% (0.22 1.0 4.52 8.46) = 5.220% kept HG LEU 57 - HB2 ARG+ 74 16.667% * 3.7548% (0.83 1.0 0.87 4.98) = 3.755% kept QD1 LEU 37 - HB2 ARG+ 74 16.667% * 0.9919% (0.68 1.0 0.28 0.02) = 0.992% QG1 VAL 97 - HB2 ARG+ 74 16.667% * 0.0231% (0.22 1.0 0.02 0.02) = 0.023% QG1 VAL 39 - HB2 ARG+ 74 16.667% * 0.0231% (0.22 1.0 0.02 0.02) = 0.023% Peak 2485 (0.36, 1.40, 33.78 ppm): 2 chemical-shift based assignments, quality = 0.915, support = 6.27, residual support = 178.0: O T HB3 ARG+ 74 - HB2 ARG+ 74 50.000% * 99.9833% (0.92 10.0 10.00 6.27 178.05) = 99.983% kept QD2 LEU 31 - HB2 ARG+ 74 50.000% * 0.0167% (0.15 1.0 1.00 0.02 0.02) = 0.017% Peak 2486 (0.93, 0.37, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.576, support = 4.68, residual support = 125.6: O T HG3 ARG+ 74 - HB3 ARG+ 74 16.667% * 69.5013% (0.60 10.0 10.00 6.00 178.05) = 69.501% kept T HG LEU 57 - HB3 ARG+ 74 16.667% * 20.3917% (0.56 1.0 10.00 0.63 4.98) = 20.392% kept QG1 VAL 73 - HB3 ARG+ 74 16.667% * 9.8984% (0.44 1.0 1.00 3.85 8.46) = 9.898% kept QD1 LEU 37 - HB3 ARG+ 74 16.667% * 0.1058% (0.92 1.0 1.00 0.02 0.02) = 0.106% QG1 VAL 97 - HB3 ARG+ 74 16.667% * 0.0514% (0.44 1.0 1.00 0.02 0.02) = 0.051% QG1 VAL 39 - HB3 ARG+ 74 16.667% * 0.0514% (0.44 1.0 1.00 0.02 0.02) = 0.051% Peak 2487 (1.15, 0.37, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.766, support = 5.68, residual support = 166.3: O T HG2 ARG+ 74 - HB3 ARG+ 74 11.111% * 93.3668% (0.79 10.0 10.00 6.00 178.05) = 93.367% kept HG3 ARG+ 78 - HB3 ARG+ 74 11.111% * 3.9802% (0.37 1.0 1.00 1.82 0.35) = 3.980% kept HB3 LEU 57 - HB3 ARG+ 74 11.111% * 1.7357% (0.56 1.0 1.00 0.53 4.98) = 1.736% kept QG2 THR 10 - HB3 ARG+ 74 11.111% * 0.7049% (0.40 1.0 1.00 0.30 0.02) = 0.705% QG2 THR 111 - HB3 ARG+ 74 11.111% * 0.0891% (0.76 1.0 1.00 0.02 0.02) = 0.089% HB3 LEU 68 - HB3 ARG+ 74 11.111% * 0.0438% (0.37 1.0 1.00 0.02 0.02) = 0.044% QG2 THR 14 - HB3 ARG+ 74 11.111% * 0.0324% (0.28 1.0 1.00 0.02 0.02) = 0.032% QG2 THR 2 - HB3 ARG+ 74 11.111% * 0.0291% (0.25 1.0 1.00 0.02 0.02) = 0.029% HB3 LYS+ 20 - HB3 ARG+ 74 11.111% * 0.0180% (0.15 1.0 1.00 0.02 0.02) = 0.018% Peak 2488 (1.40, 0.37, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.954, support = 6.16, residual support = 174.8: O T HB2 ARG+ 74 - HB3 ARG+ 74 11.111% * 98.1824% (0.96 10.0 10.00 6.27 178.05) = 98.182% kept QG2 THR 10 - HB3 ARG+ 74 11.111% * 1.5116% (0.98 1.0 1.00 0.30 0.02) = 1.512% kept QB ALA 65 - HB3 ARG+ 74 11.111% * 0.0850% (0.83 1.0 1.00 0.02 0.02) = 0.085% QG LYS+ 119 - HB3 ARG+ 74 11.111% * 0.0617% (0.60 1.0 1.00 0.02 0.02) = 0.062% HG3 LYS+ 66 - HB3 ARG+ 74 11.111% * 0.0456% (0.44 1.0 1.00 0.02 0.02) = 0.046% HG2 LYS+ 66 - HB3 ARG+ 74 11.111% * 0.0418% (0.41 1.0 1.00 0.02 0.02) = 0.042% HG2 LYS+ 58 - HB3 ARG+ 74 11.111% * 0.0314% (0.31 1.0 1.00 0.02 1.86) = 0.031% QB ALA 13 - HB3 ARG+ 74 11.111% * 0.0227% (0.22 1.0 1.00 0.02 0.02) = 0.023% HG LEU 28 - HB3 ARG+ 74 11.111% * 0.0178% (0.17 1.0 1.00 0.02 0.02) = 0.018% Peak 2489 (0.71, 0.95, 26.66 ppm): 14 chemical-shift based assignments, quality = 0.946, support = 4.8, residual support = 144.1: O QD1 LEU 57 - HG LEU 57 7.143% * 69.5479% (0.95 10.0 5.78 205.08) = 69.548% kept QG2 VAL 73 - HG3 ARG+ 74 7.143% * 15.2874% (0.94 1.0 4.46 8.46) = 15.287% kept QG2 VAL 4 - HG LEU 57 7.143% * 3.1776% (0.95 1.0 0.91 1.02) = 3.178% kept QG1 VAL 4 - HG LEU 57 7.143% * 2.9737% (0.97 1.0 0.84 1.02) = 2.974% kept QD1 LEU 57 - HG3 ARG+ 74 7.143% * 2.7923% (0.95 1.0 0.80 4.98) = 2.792% kept QG2 VAL 73 - HG LEU 57 7.143% * 2.1345% (0.93 1.0 0.62 0.46) = 2.134% kept QG1 VAL 4 - HG3 ARG+ 74 7.143% * 1.4331% (0.97 1.0 0.40 0.53) = 1.433% kept QG2 VAL 4 - HG3 ARG+ 74 7.143% * 1.4143% (0.95 1.0 0.41 0.53) = 1.414% kept QD1 ILE 79 - HG LEU 57 7.143% * 1.0586% (0.95 1.0 0.30 0.02) = 1.059% kept QD1 ILE 79 - HG3 ARG+ 74 7.143% * 0.0697% (0.95 1.0 0.02 0.02) = 0.070% QG1 VAL 82 - HG3 ARG+ 74 7.143% * 0.0431% (0.59 1.0 0.02 0.02) = 0.043% QG1 VAL 82 - HG LEU 57 7.143% * 0.0430% (0.59 1.0 0.02 0.25) = 0.043% QD2 LEU 35 - HG3 ARG+ 74 7.143% * 0.0125% (0.17 1.0 0.02 0.02) = 0.012% QD2 LEU 35 - HG LEU 57 7.143% * 0.0124% (0.17 1.0 0.02 0.14) = 0.012% Peak 2490 (0.37, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.968, support = 4.72, residual support = 136.7: O T HB3 ARG+ 74 - HG3 ARG+ 74 50.000% * 76.1251% (0.97 10.0 10.00 6.00 178.05) = 76.125% kept T HB3 ARG+ 74 - HG LEU 57 50.000% * 23.8749% (0.97 1.0 10.00 0.63 4.98) = 23.875% kept Peak 2491 (0.13, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.967, support = 4.69, residual support = 120.9: O T QD2 LEU 57 - HG LEU 57 50.000% * 57.9493% (0.97 10.0 10.00 7.05 205.08) = 57.949% kept T QD2 LEU 57 - HG3 ARG+ 74 50.000% * 42.0507% (0.97 1.0 10.00 1.45 4.98) = 42.051% kept Peak 2492 (1.40, 3.32, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.413, support = 5.43, residual support = 174.2: O T HB2 ARG+ 74 - HD2 ARG+ 74 11.111% * 97.8425% (0.41 10.0 10.00 5.55 178.05) = 97.843% kept QG2 THR 10 - HD2 ARG+ 74 11.111% * 1.8526% (0.42 1.0 1.00 0.37 0.02) = 1.853% kept QB ALA 65 - HD2 ARG+ 74 11.111% * 0.0847% (0.36 1.0 1.00 0.02 0.02) = 0.085% QG LYS+ 119 - HD2 ARG+ 74 11.111% * 0.0615% (0.26 1.0 1.00 0.02 0.02) = 0.061% HG3 LYS+ 66 - HD2 ARG+ 74 11.111% * 0.0455% (0.19 1.0 1.00 0.02 0.02) = 0.045% HG2 LYS+ 66 - HD2 ARG+ 74 11.111% * 0.0417% (0.18 1.0 1.00 0.02 0.02) = 0.042% HG2 LYS+ 58 - HD2 ARG+ 74 11.111% * 0.0313% (0.13 1.0 1.00 0.02 1.86) = 0.031% QB ALA 13 - HD2 ARG+ 74 11.111% * 0.0226% (0.10 1.0 1.00 0.02 0.02) = 0.023% HG LEU 28 - HD2 ARG+ 74 11.111% * 0.0178% (0.08 1.0 1.00 0.02 0.02) = 0.018% Peak 2493 (1.16, 0.95, 26.66 ppm): 18 chemical-shift based assignments, quality = 0.862, support = 4.54, residual support = 117.8: O T HG2 ARG+ 74 - HG3 ARG+ 74 5.556% * 32.8896% (0.95 10.0 10.00 6.00 178.05) = 32.890% kept T HB3 LEU 57 - HG3 ARG+ 74 5.556% * 28.0267% (0.81 1.0 10.00 2.08 4.98) = 28.027% kept O T HB3 LEU 57 - HG LEU 57 5.556% * 27.9645% (0.81 10.0 10.00 6.84 205.08) = 27.964% kept T HG2 ARG+ 74 - HG LEU 57 5.556% * 9.6522% (0.95 1.0 10.00 0.59 4.98) = 9.652% kept QG2 THR 10 - HG LEU 57 5.556% * 1.0240% (0.41 1.0 1.00 1.46 3.90) = 1.024% kept QG2 THR 10 - HG3 ARG+ 74 5.556% * 0.2121% (0.41 1.0 1.00 0.30 0.02) = 0.212% T HG13 ILE 48 - HG3 ARG+ 74 5.556% * 0.0518% (0.15 1.0 10.00 0.02 0.02) = 0.052% T HG13 ILE 48 - HG LEU 57 5.556% * 0.0517% (0.15 1.0 10.00 0.02 1.02) = 0.052% QG2 THR 111 - HG3 ARG+ 74 5.556% * 0.0324% (0.94 1.0 1.00 0.02 0.02) = 0.032% QG2 THR 111 - HG LEU 57 5.556% * 0.0323% (0.93 1.0 1.00 0.02 0.02) = 0.032% QG LYS+ 118 - HG3 ARG+ 74 5.556% * 0.0104% (0.30 1.0 1.00 0.02 0.02) = 0.010% QG LYS+ 118 - HG LEU 57 5.556% * 0.0103% (0.30 1.0 1.00 0.02 0.02) = 0.010% QG2 THR 42 - HG3 ARG+ 74 5.556% * 0.0093% (0.27 1.0 1.00 0.02 0.02) = 0.009% QG2 THR 42 - HG LEU 57 5.556% * 0.0093% (0.27 1.0 1.00 0.02 0.02) = 0.009% HB3 LEU 68 - HG3 ARG+ 74 5.556% * 0.0059% (0.17 1.0 1.00 0.02 0.02) = 0.006% HG3 ARG+ 78 - HG3 ARG+ 74 5.556% * 0.0059% (0.17 1.0 1.00 0.02 0.35) = 0.006% HB3 LEU 68 - HG LEU 57 5.556% * 0.0059% (0.17 1.0 1.00 0.02 0.02) = 0.006% HG3 ARG+ 78 - HG LEU 57 5.556% * 0.0059% (0.17 1.0 1.00 0.02 0.02) = 0.006% Peak 2494 (0.93, 1.16, 26.66 ppm): 12 chemical-shift based assignments, quality = 0.564, support = 4.69, residual support = 127.7: O T HG3 ARG+ 74 - HG2 ARG+ 74 8.333% * 70.7543% (0.59 10.0 10.00 6.00 178.05) = 70.754% kept T HG LEU 57 - HG2 ARG+ 74 8.333% * 19.4253% (0.55 1.0 10.00 0.59 4.98) = 19.425% kept QG1 VAL 73 - HG2 ARG+ 74 8.333% * 9.3265% (0.44 1.0 1.00 3.57 8.46) = 9.326% kept T HG3 ARG+ 74 - HG13 ILE 48 8.333% * 0.1221% (0.10 1.0 10.00 0.02 0.02) = 0.122% T HG LEU 57 - HG13 ILE 48 8.333% * 0.1139% (0.09 1.0 10.00 0.02 1.02) = 0.114% QD1 LEU 37 - HG2 ARG+ 74 8.333% * 0.1077% (0.90 1.0 1.00 0.02 0.02) = 0.108% QG1 VAL 97 - HG2 ARG+ 74 8.333% * 0.0523% (0.44 1.0 1.00 0.02 0.02) = 0.052% QG1 VAL 39 - HG2 ARG+ 74 8.333% * 0.0523% (0.44 1.0 1.00 0.02 0.02) = 0.052% QD1 LEU 37 - HG13 ILE 48 8.333% * 0.0186% (0.15 1.0 1.00 0.02 0.02) = 0.019% QG1 VAL 97 - HG13 ILE 48 8.333% * 0.0090% (0.08 1.0 1.00 0.02 0.02) = 0.009% QG1 VAL 39 - HG13 ILE 48 8.333% * 0.0090% (0.08 1.0 1.00 0.02 0.18) = 0.009% QG1 VAL 73 - HG13 ILE 48 8.333% * 0.0090% (0.08 1.0 1.00 0.02 0.02) = 0.009% Peak 2495 (0.36, 1.16, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.666, support = 6.0, residual support = 177.9: O T HB3 ARG+ 74 - HG2 ARG+ 74 25.000% * 99.9246% (0.67 10.0 10.00 6.00 178.05) = 99.925% kept QD2 LEU 31 - HG2 ARG+ 74 25.000% * 0.0496% (0.33 1.0 1.00 0.02 0.02) = 0.050% HB3 ARG+ 74 - HG13 ILE 48 25.000% * 0.0172% (0.12 1.0 1.00 0.02 0.02) = 0.017% QD2 LEU 31 - HG13 ILE 48 25.000% * 0.0086% (0.06 1.0 1.00 0.02 0.95) = 0.009% Peak 2496 (4.91, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.427, support = 3.91, residual support = 15.5: HA GLU- 60 - HA ARG+ 74 100.000% *100.0000% (0.43 3.91 15.52) = 100.000% kept Peak 2497 (6.44, 3.34, 51.57 ppm): 1 chemical-shift based assignment, quality = 0.728, support = 5.69, residual support = 30.0: T QE TYR 5 - HA ARG+ 74 100.000% *100.0000% (0.73 10.00 5.69 29.95) = 100.000% kept Peak 2498 (6.69, 3.34, 51.57 ppm): 2 chemical-shift based assignments, quality = 0.257, support = 5.39, residual support = 22.0: T QD TYR 5 - HA ARG+ 74 50.000% * 70.1266% (0.31 10.00 6.29 29.95) = 70.127% kept T QD PHE 51 - HA ARG+ 74 50.000% * 29.8734% (0.13 10.00 3.27 3.38) = 29.873% kept Peak 2499 (7.58, 3.34, 51.57 ppm): 4 chemical-shift based assignments, quality = 0.479, support = 6.57, residual support = 58.7: O HN ASP- 75 - HA ARG+ 74 25.000% * 75.3384% (0.49 10.0 7.38 67.81) = 75.338% kept HN TYR 77 - HA ARG+ 74 25.000% * 14.1699% (0.34 1.0 5.43 49.73) = 14.170% kept HE21 GLN 56 - HA ARG+ 74 25.000% * 10.4713% (0.60 1.0 2.25 5.47) = 10.471% kept HN LYS+ 21 - HA ARG+ 74 25.000% * 0.0204% (0.13 1.0 0.02 0.02) = 0.020% Peak 2500 (4.91, 1.40, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 3.44, residual support = 15.5: HA GLU- 60 - HB2 ARG+ 74 100.000% *100.0000% (0.56 3.44 15.52) = 100.000% kept Peak 2501 (7.60, 1.40, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.955, support = 6.06, residual support = 49.8: HN ASP- 75 - HB2 ARG+ 74 25.000% * 50.2303% (0.98 7.82 67.81) = 50.230% kept HN TYR 77 - HB2 ARG+ 74 25.000% * 29.3974% (0.89 5.06 49.73) = 29.397% kept HE21 GLN 56 - HB2 ARG+ 74 25.000% * 20.3362% (0.98 3.16 5.47) = 20.336% kept HD21 ASN 88 - HB2 ARG+ 74 25.000% * 0.0361% (0.28 0.02 0.02) = 0.036% Peak 2502 (6.82, 1.40, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 4.71, residual support = 49.7: T QE TYR 77 - HB2 ARG+ 74 100.000% *100.0000% (0.56 10.00 4.71 49.73) = 100.000% kept Peak 2503 (4.91, 0.37, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.561, support = 3.89, residual support = 15.5: HA GLU- 60 - HB3 ARG+ 74 100.000% *100.0000% (0.56 3.89 15.52) = 100.000% kept Peak 2504 (6.83, 0.37, 33.78 ppm): 1 chemical-shift based assignment, quality = 0.794, support = 5.86, residual support = 49.7: T QE TYR 77 - HB3 ARG+ 74 100.000% *100.0000% (0.79 10.00 5.86 49.73) = 100.000% kept Peak 2505 (6.92, 0.37, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.699, support = 2.11, residual support = 34.4: QD TYR 77 - HB3 ARG+ 74 25.000% * 67.5558% (0.72 2.68 49.73) = 67.556% kept QD TYR 22 - HB3 ARG+ 74 25.000% * 22.5732% (0.86 0.75 1.29) = 22.573% kept HN GLY 59 - HB3 ARG+ 74 25.000% * 9.2487% (0.20 1.35 5.78) = 9.249% kept HD22 ASN 88 - HB3 ARG+ 74 25.000% * 0.6224% (0.89 0.02 0.02) = 0.622% Peak 2506 (7.59, 0.37, 33.78 ppm): 3 chemical-shift based assignments, quality = 0.822, support = 5.73, residual support = 49.9: HN ASP- 75 - HB3 ARG+ 74 33.333% * 48.7341% (0.86 6.99 67.81) = 48.734% kept HN TYR 77 - HB3 ARG+ 74 33.333% * 31.8290% (0.68 5.77 49.73) = 31.829% kept HE21 GLN 56 - HB3 ARG+ 74 33.333% * 19.4369% (0.96 2.51 5.47) = 19.437% kept Peak 2507 (6.83, 1.16, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.753, support = 3.98, residual support = 48.0: QE TYR 77 - HG2 ARG+ 74 50.000% * 96.2956% (0.78 4.10 49.73) = 96.296% kept QE TYR 77 - HG13 ILE 48 50.000% * 3.7044% (0.13 0.91 2.01) = 3.704% kept Peak 2509 (7.60, 1.16, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.93, support = 5.31, residual support = 52.2: HN ASP- 75 - HG2 ARG+ 74 10.000% * 52.2639% (0.94 6.95 67.81) = 52.264% kept HN TYR 77 - HG2 ARG+ 74 10.000% * 32.0461% (0.97 4.12 49.73) = 32.046% kept HE21 GLN 56 - HG2 ARG+ 74 10.000% * 15.4888% (0.84 2.29 5.47) = 15.489% kept HD21 ASN 88 - HG2 ARG+ 74 10.000% * 0.0759% (0.47 0.02 0.02) = 0.076% HN PHE 16 - HG2 ARG+ 74 10.000% * 0.0308% (0.19 0.02 0.02) = 0.031% HN TYR 77 - HG13 ILE 48 10.000% * 0.0268% (0.17 0.02 2.01) = 0.027% HN ASP- 75 - HG13 ILE 48 10.000% * 0.0260% (0.16 0.02 0.02) = 0.026% HE21 GLN 56 - HG13 ILE 48 10.000% * 0.0233% (0.15 0.02 0.02) = 0.023% HD21 ASN 88 - HG13 ILE 48 10.000% * 0.0131% (0.08 0.02 0.02) = 0.013% HN PHE 16 - HG13 ILE 48 10.000% * 0.0053% (0.03 0.02 0.02) = 0.005% Peak 2510 (4.38, 0.95, 26.66 ppm): 14 chemical-shift based assignments, quality = 0.864, support = 6.59, residual support = 97.8: HA LYS+ 58 - HG LEU 57 7.143% * 73.1214% (0.96 8.05 127.09) = 73.121% kept HA LYS+ 58 - HG3 ARG+ 74 7.143% * 14.5054% (0.96 1.59 1.86) = 14.505% kept HA GLN 56 - HG LEU 57 7.143% * 8.1221% (0.15 5.74 56.30) = 8.122% kept HA ASP- 70 - HG LEU 57 7.143% * 1.5090% (0.59 0.27 0.02) = 1.509% kept HA GLN 56 - HG3 ARG+ 74 7.143% * 1.2092% (0.15 0.85 5.47) = 1.209% kept HA VAL 4 - HG LEU 57 7.143% * 0.6474% (0.87 0.08 1.02) = 0.647% HA ARG+ 110 - HG3 ARG+ 74 7.143% * 0.1697% (0.90 0.02 0.02) = 0.170% HA ARG+ 110 - HG LEU 57 7.143% * 0.1693% (0.89 0.02 0.02) = 0.169% HA VAL 4 - HG3 ARG+ 74 7.143% * 0.1648% (0.87 0.02 0.53) = 0.165% HA ASP- 70 - HG3 ARG+ 74 7.143% * 0.1115% (0.59 0.02 0.02) = 0.111% HB2 SER 67 - HG3 ARG+ 74 7.143% * 0.0895% (0.47 0.02 0.02) = 0.089% HB2 SER 67 - HG LEU 57 7.143% * 0.0893% (0.47 0.02 0.02) = 0.089% HA ALA 65 - HG3 ARG+ 74 7.143% * 0.0458% (0.24 0.02 0.02) = 0.046% HA ALA 65 - HG LEU 57 7.143% * 0.0457% (0.24 0.02 0.02) = 0.046% Peak 2511 (4.92, 0.95, 26.66 ppm): 2 chemical-shift based assignments, quality = 0.331, support = 4.12, residual support = 14.4: HA GLU- 60 - HG3 ARG+ 74 50.000% * 84.0955% (0.33 4.73 15.52) = 84.096% kept HA GLU- 60 - HG LEU 57 50.000% * 15.9045% (0.33 0.90 8.25) = 15.904% kept Peak 2512 (6.89, 0.95, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.703, support = 6.03, residual support = 60.0: HN GLY 59 - HG LEU 57 25.000% * 58.7475% (0.78 7.77 85.81) = 58.747% kept HN GLY 59 - HG3 ARG+ 74 25.000% * 24.9887% (0.78 3.30 5.78) = 24.989% kept HE22 GLN 56 - HG LEU 57 25.000% * 14.3419% (0.33 4.45 56.30) = 14.342% kept HE22 GLN 56 - HG3 ARG+ 74 25.000% * 1.9220% (0.33 0.60 5.47) = 1.922% kept Peak 2513 (7.60, 0.95, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.904, support = 4.79, residual support = 50.6: HN ASP- 75 - HG3 ARG+ 74 10.000% * 40.5910% (0.94 6.92 67.81) = 40.591% kept HE21 GLN 56 - HG LEU 57 10.000% * 22.6078% (0.84 4.30 56.30) = 22.608% kept HN TYR 77 - HG3 ARG+ 74 10.000% * 19.1896% (0.97 3.16 49.73) = 19.190% kept HE21 GLN 56 - HG3 ARG+ 74 10.000% * 14.3786% (0.84 2.73 5.47) = 14.379% kept HN ASP- 75 - HG LEU 57 10.000% * 2.9455% (0.93 0.50 0.02) = 2.946% kept HN TYR 77 - HG LEU 57 10.000% * 0.1211% (0.97 0.02 0.19) = 0.121% HD21 ASN 88 - HG3 ARG+ 74 10.000% * 0.0592% (0.47 0.02 0.02) = 0.059% HD21 ASN 88 - HG LEU 57 10.000% * 0.0591% (0.47 0.02 0.02) = 0.059% HN PHE 16 - HG3 ARG+ 74 10.000% * 0.0241% (0.19 0.02 0.02) = 0.024% HN PHE 16 - HG LEU 57 10.000% * 0.0240% (0.19 0.02 0.02) = 0.024% Peak 2514 (4.78, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.107, support = 0.02, residual support = 0.02: HA GLN 49 - HD2 ARG+ 74 100.000% *100.0000% (0.11 0.02 0.02) = 100.000% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 2515 (6.45, 3.32, 42.84 ppm): 1 chemical-shift based assignment, quality = 0.373, support = 3.67, residual support = 30.0: QE TYR 5 - HD2 ARG+ 74 100.000% *100.0000% (0.37 3.67 29.95) = 100.000% kept Peak 2516 (7.60, 3.32, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.412, support = 5.84, residual support = 51.3: HN ASP- 75 - HD2 ARG+ 74 25.000% * 49.1527% (0.43 7.20 67.81) = 49.153% kept HN TYR 77 - HD2 ARG+ 74 25.000% * 34.2796% (0.39 5.55 49.73) = 34.280% kept HE21 GLN 56 - HD2 ARG+ 74 25.000% * 16.5294% (0.43 2.42 5.47) = 16.529% kept HD21 ASN 88 - HD2 ARG+ 74 25.000% * 0.0383% (0.12 0.02 0.02) = 0.038% Peak 2517 (7.60, 2.91, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.416, support = 5.25, residual support = 52.9: HN ASP- 75 - HD3 ARG+ 74 25.000% * 59.1680% (0.43 7.03 67.81) = 59.168% kept HN TYR 77 - HD3 ARG+ 74 25.000% * 23.8609% (0.39 3.13 49.73) = 23.861% kept HE21 GLN 56 - HD3 ARG+ 74 25.000% * 16.9239% (0.43 2.01 5.47) = 16.924% kept HD21 ASN 88 - HD3 ARG+ 74 25.000% * 0.0472% (0.12 0.02 0.02) = 0.047% Peak 2518 (8.60, 0.95, 26.66 ppm): 10 chemical-shift based assignments, quality = 0.854, support = 5.8, residual support = 141.2: HN LEU 57 - HG LEU 57 10.000% * 68.5660% (0.92 7.98 205.08) = 68.566% kept HN LEU 57 - HG3 ARG+ 74 10.000% * 12.0533% (0.92 1.40 4.98) = 12.053% kept HN LEU 61 - HG3 ARG+ 74 10.000% * 6.7106% (0.67 1.07 0.02) = 6.711% kept HN LEU 61 - HG LEU 57 10.000% * 4.7241% (0.67 0.76 0.28) = 4.724% kept HN GLU- 19 - HG LEU 57 10.000% * 3.5229% (0.78 0.48 0.02) = 3.523% kept HN VAL 82 - HG LEU 57 10.000% * 3.3977% (0.36 1.00 0.25) = 3.398% kept HN MET 1 - HG LEU 57 10.000% * 0.6936% (0.63 0.12 0.02) = 0.694% HN GLU- 19 - HG3 ARG+ 74 10.000% * 0.1457% (0.78 0.02 0.02) = 0.146% HN MET 1 - HG3 ARG+ 74 10.000% * 0.1177% (0.63 0.02 0.02) = 0.118% HN VAL 82 - HG3 ARG+ 74 10.000% * 0.0683% (0.36 0.02 0.02) = 0.068% Peak 2519 (9.47, 0.95, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.717, support = 7.4, residual support = 89.3: HN LYS+ 58 - HG LEU 57 25.000% * 69.6310% (0.70 9.76 127.09) = 69.631% kept HN LYS+ 58 - HG3 ARG+ 74 25.000% * 15.9657% (0.70 2.23 1.86) = 15.966% kept HN THR 10 - HG LEU 57 25.000% * 14.2388% (0.81 1.73 3.90) = 14.239% kept HN THR 10 - HG3 ARG+ 74 25.000% * 0.1645% (0.81 0.02 0.02) = 0.165% Peak 2520 (4.32, 2.67, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 2.88, residual support = 35.4: O T HA ASP- 75 - HB2 ASP- 75 11.111% * 99.5237% (0.77 10.0 10.00 2.89 35.60) = 99.524% kept HA SER 95 - HB2 ASP- 75 11.111% * 0.1006% (0.78 1.0 1.00 0.02 0.02) = 0.101% HA ASP- 55 - HB2 ASP- 75 11.111% * 0.0995% (0.77 1.0 1.00 0.02 0.02) = 0.100% HA LYS+ 69 - HB2 ASP- 75 11.111% * 0.0657% (0.51 1.0 1.00 0.02 0.02) = 0.066% HA VAL 82 - HB2 ASP- 75 11.111% * 0.0657% (0.51 1.0 1.00 0.02 0.02) = 0.066% HA LYS+ 66 - HB2 ASP- 75 11.111% * 0.0575% (0.44 1.0 1.00 0.02 0.13) = 0.057% HA ASN 29 - HB2 ASP- 75 11.111% * 0.0494% (0.38 1.0 1.00 0.02 0.02) = 0.049% HB2 SER 27 - HB2 ASP- 75 11.111% * 0.0201% (0.15 1.0 1.00 0.02 0.02) = 0.020% HA ALA 65 - HB2 ASP- 75 11.111% * 0.0178% (0.14 1.0 1.00 0.02 0.02) = 0.018% Peak 2521 (4.33, 2.60, 42.84 ppm): 9 chemical-shift based assignments, quality = 0.753, support = 3.46, residual support = 34.9: O T HA ASP- 75 - HB3 ASP- 75 11.111% * 98.0929% (0.77 10.0 10.00 3.53 35.60) = 98.093% kept T HA ASP- 55 - HB3 ASP- 75 11.111% * 0.8359% (0.65 1.0 10.00 0.02 0.02) = 0.836% T HA ASN 29 - HB3 ASP- 75 11.111% * 0.7267% (0.57 1.0 10.00 0.02 0.02) = 0.727% HA SER 95 - HB3 ASP- 75 11.111% * 0.0868% (0.68 1.0 1.00 0.02 0.02) = 0.087% HA LYS+ 69 - HB3 ASP- 75 11.111% * 0.0868% (0.68 1.0 1.00 0.02 0.02) = 0.087% HA LYS+ 66 - HB3 ASP- 75 11.111% * 0.0801% (0.63 1.0 1.00 0.02 0.13) = 0.080% HA VAL 82 - HB3 ASP- 75 11.111% * 0.0411% (0.32 1.0 1.00 0.02 0.02) = 0.041% HA ALA 65 - HB3 ASP- 75 11.111% * 0.0341% (0.27 1.0 1.00 0.02 0.02) = 0.034% HB2 SER 67 - HB3 ASP- 75 11.111% * 0.0154% (0.12 1.0 1.00 0.02 0.25) = 0.015% Peak 2522 (2.59, 4.33, 56.75 ppm): 8 chemical-shift based assignments, quality = 0.876, support = 3.17, residual support = 31.8: O T HB3 ASP- 75 - HA ASP- 75 12.500% * 73.3025% (0.90 10.0 10.00 3.53 35.60) = 73.302% kept HB3 TYR 5 - HA ASP- 75 12.500% * 12.7197% (0.93 1.0 1.00 3.39 39.88) = 12.720% kept HB3 ASP- 6 - HA ASP- 75 12.500% * 5.9220% (0.67 1.0 1.00 2.17 10.69) = 5.922% kept T QB ASN 29 - HA ASP- 75 12.500% * 5.5115% (0.59 1.0 10.00 0.23 0.02) = 5.512% kept HB3 HIS 80 - HA ASP- 75 12.500% * 2.3720% (0.98 1.0 1.00 0.60 0.12) = 2.372% kept HB3 ASP- 93 - HA ASP- 75 12.500% * 0.0792% (0.98 1.0 1.00 0.02 0.02) = 0.079% QE LYS+ 99 - HA ASP- 75 12.500% * 0.0514% (0.63 1.0 1.00 0.02 0.02) = 0.051% QG MET 18 - HA ASP- 75 12.500% * 0.0418% (0.52 1.0 1.00 0.02 0.02) = 0.042% Peak 2523 (2.68, 4.33, 56.75 ppm): 5 chemical-shift based assignments, quality = 0.817, support = 2.88, residual support = 35.5: O T HB2 ASP- 75 - HA ASP- 75 20.000% * 99.8324% (0.82 10.0 10.00 2.89 35.60) = 99.832% kept HB2 ASP- 44 - HA ASP- 75 20.000% * 0.0725% (0.59 1.0 1.00 0.02 0.02) = 0.072% QB ASP- 112 - HA ASP- 75 20.000% * 0.0449% (0.37 1.0 1.00 0.02 0.02) = 0.045% QB ASP- 105 - HA ASP- 75 20.000% * 0.0266% (0.22 1.0 1.00 0.02 0.02) = 0.027% HB2 ASP- 93 - HA ASP- 75 20.000% * 0.0237% (0.19 1.0 1.00 0.02 0.02) = 0.024% Peak 2524 (6.71, 2.67, 42.84 ppm): 2 chemical-shift based assignments, quality = 0.662, support = 3.88, residual support = 29.9: QD TYR 5 - HB2 ASP- 75 50.000% * 71.7952% (0.72 4.43 39.88) = 71.795% kept QD PHE 51 - HB2 ASP- 75 50.000% * 28.2048% (0.51 2.48 4.42) = 28.205% kept Peak 2525 (7.59, 2.67, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.64, support = 4.64, residual support = 30.9: O HN ASP- 75 - HB2 ASP- 75 33.333% * 84.7005% (0.65 10.0 4.95 35.60) = 84.701% kept HN TYR 77 - HB2 ASP- 75 33.333% * 11.7057% (0.51 1.0 3.57 6.07) = 11.706% kept HE21 GLN 56 - HB2 ASP- 75 33.333% * 3.5938% (0.74 1.0 0.75 1.30) = 3.594% kept Peak 2526 (9.23, 2.67, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.543, support = 3.9, residual support = 16.8: HN GLY 76 - HB2 ASP- 75 33.333% * 53.1965% (0.51 4.70 23.17) = 53.196% kept HN ASP- 6 - HB2 ASP- 75 33.333% * 41.9915% (0.57 3.30 10.69) = 41.991% kept HN HIS 80 - HB2 ASP- 75 33.333% * 4.8121% (0.72 0.30 0.12) = 4.812% kept Peak 2527 (6.71, 2.60, 42.84 ppm): 2 chemical-shift based assignments, quality = 0.744, support = 4.67, residual support = 23.1: T QD TYR 5 - HB3 ASP- 75 50.000% * 52.6641% (0.78 10.00 5.99 39.88) = 52.664% kept T QD PHE 51 - HB3 ASP- 75 50.000% * 47.3359% (0.70 10.00 3.19 4.42) = 47.336% kept Peak 2528 (7.60, 2.60, 42.84 ppm): 4 chemical-shift based assignments, quality = 0.752, support = 5.71, residual support = 29.3: O HN ASP- 75 - HB3 ASP- 75 25.000% * 79.2606% (0.77 10.0 6.05 35.60) = 79.261% kept HN TYR 77 - HB3 ASP- 75 25.000% * 17.6965% (0.68 1.0 5.05 6.07) = 17.697% kept HE21 GLN 56 - HB3 ASP- 75 25.000% * 3.0228% (0.78 1.0 0.75 1.30) = 3.023% kept HD21 ASN 88 - HB3 ASP- 75 25.000% * 0.0202% (0.20 1.0 0.02 0.02) = 0.020% Peak 2529 (9.24, 2.60, 42.84 ppm): 3 chemical-shift based assignments, quality = 0.702, support = 4.18, residual support = 16.9: HN GLY 76 - HB3 ASP- 75 33.333% * 54.5262% (0.68 5.08 23.17) = 54.526% kept HN ASP- 6 - HB3 ASP- 75 33.333% * 39.7902% (0.72 3.48 10.69) = 39.790% kept HN HIS 80 - HB3 ASP- 75 33.333% * 5.6836% (0.78 0.46 0.12) = 5.684% kept Peak 2530 (5.41, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.905, support = 3.72, residual support = 36.5: HA TYR 5 - HA ASP- 75 50.000% * 91.4043% (0.95 4.00 39.88) = 91.404% kept HA LYS+ 21 - HA ASP- 75 50.000% * 8.5957% (0.48 0.75 0.11) = 8.596% kept Peak 2531 (6.71, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.875, support = 6.18, residual support = 36.1: T QD TYR 5 - HA ASP- 75 50.000% * 89.1953% (0.90 10.00 6.51 39.88) = 89.195% kept QD PHE 51 - HA ASP- 75 50.000% * 10.8047% (0.63 1.00 3.46 4.42) = 10.805% kept Peak 2532 (7.60, 4.33, 56.75 ppm): 5 chemical-shift based assignments, quality = 0.959, support = 4.94, residual support = 30.2: O HN ASP- 75 - HA ASP- 75 20.000% * 82.3342% (0.96 10.0 5.34 35.60) = 82.334% kept HN TYR 77 - HA ASP- 75 20.000% * 14.7911% (0.97 1.0 3.55 6.07) = 14.791% kept HE21 GLN 56 - HA ASP- 75 20.000% * 2.8223% (0.88 1.0 0.75 1.30) = 2.822% kept HD21 ASN 88 - HA ASP- 75 20.000% * 0.0377% (0.44 1.0 0.02 0.02) = 0.038% HN PHE 16 - HA ASP- 75 20.000% * 0.0147% (0.17 1.0 0.02 0.02) = 0.015% Peak 2533 (8.69, 4.33, 56.75 ppm): 2 chemical-shift based assignments, quality = 0.947, support = 0.46, residual support = 0.393: HN ALA 81 - HA ASP- 75 50.000% * 52.2860% (0.93 0.49 0.52) = 52.286% kept HN SER 67 - HA ASP- 75 50.000% * 47.7140% (0.97 0.43 0.25) = 47.714% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 2534 (9.25, 4.33, 56.75 ppm): 3 chemical-shift based assignments, quality = 0.972, support = 5.04, residual support = 19.8: O HN GLY 76 - HA ASP- 75 33.333% * 76.8883% (0.98 10.0 5.36 23.17) = 76.888% kept HN ASP- 6 - HA ASP- 75 33.333% * 18.1035% (0.98 1.0 4.71 10.69) = 18.103% kept HN HIS 80 - HA ASP- 75 33.333% * 5.0082% (0.88 1.0 1.45 0.12) = 5.008% kept Peak 2535 (7.61, 4.20, 45.75 ppm): 5 chemical-shift based assignments, quality = 0.917, support = 3.54, residual support = 22.8: O HN TYR 77 - HA1 GLY 76 20.000% * 85.9385% (0.94 10.0 3.63 23.16) = 85.938% kept HN ASP- 75 - HA1 GLY 76 20.000% * 12.2152% (0.80 1.0 3.36 23.17) = 12.215% kept HD21 ASN 88 - HA1 GLY 76 20.000% * 1.7534% (0.72 1.0 0.53 1.16) = 1.753% kept HE21 GLN 56 - HA1 GLY 76 20.000% * 0.0588% (0.64 1.0 0.02 0.02) = 0.059% HN PHE 16 - HA1 GLY 76 20.000% * 0.0341% (0.37 1.0 0.02 0.02) = 0.034% Peak 2536 (9.25, 4.20, 45.75 ppm): 3 chemical-shift based assignments, quality = 0.982, support = 3.67, residual support = 16.8: O HN GLY 76 - HA1 GLY 76 33.333% * 88.8621% (0.99 10.0 3.87 18.15) = 88.862% kept HN ASP- 6 - HA1 GLY 76 33.333% * 10.2118% (0.99 1.0 2.30 6.62) = 10.212% kept HN HIS 80 - HA1 GLY 76 33.333% * 0.9261% (0.89 1.0 0.23 0.02) = 0.926% Peak 2537 (7.60, 3.92, 45.75 ppm): 15 chemical-shift based assignments, quality = 0.974, support = 3.51, residual support = 22.9: O HN TYR 77 - HA2 GLY 76 6.667% * 85.9643% (0.98 10.0 3.63 23.16) = 85.964% kept HN ASP- 75 - HA2 GLY 76 6.667% * 12.6603% (0.97 1.0 2.98 23.17) = 12.660% kept HD21 ASN 88 - HA2 GLY 76 6.667% * 1.0375% (0.45 1.0 0.53 1.16) = 1.038% kept HE21 GLN 56 - HA2 GLY 76 6.667% * 0.0778% (0.89 1.0 0.02 0.02) = 0.078% HN TYR 77 - QA GLY 86 6.667% * 0.0595% (0.68 1.0 0.02 0.02) = 0.059% HN ASP- 75 - QA GLY 86 6.667% * 0.0588% (0.67 1.0 0.02 0.02) = 0.059% HE21 GLN 56 - QA GLY 86 6.667% * 0.0538% (0.62 1.0 0.02 0.02) = 0.054% HD21 ASN 88 - QA GLY 86 6.667% * 0.0269% (0.31 1.0 0.02 0.02) = 0.027% HN PHE 16 - HA2 GLY 76 6.667% * 0.0152% (0.17 1.0 0.02 0.02) = 0.015% HN PHE 16 - QA GLY 86 6.667% * 0.0105% (0.12 1.0 0.02 0.02) = 0.011% HN TYR 77 - QA GLY 87 6.667% * 0.0101% (0.12 1.0 0.02 0.02) = 0.010% HN ASP- 75 - QA GLY 87 6.667% * 0.0099% (0.11 1.0 0.02 0.02) = 0.010% HE21 GLN 56 - QA GLY 87 6.667% * 0.0091% (0.10 1.0 0.02 0.02) = 0.009% HD21 ASN 88 - QA GLY 87 6.667% * 0.0046% (0.05 1.0 0.02 1.48) = 0.005% HN PHE 16 - QA GLY 87 6.667% * 0.0018% (0.02 1.0 0.02 0.02) = 0.002% Peak 2538 (9.24, 3.92, 45.75 ppm): 9 chemical-shift based assignments, quality = 0.857, support = 3.46, residual support = 17.1: O HN GLY 76 - HA2 GLY 76 11.111% * 91.7279% (0.86 10.0 3.66 18.15) = 91.728% kept HN ASP- 6 - HA2 GLY 76 11.111% * 7.2847% (0.92 1.0 1.49 6.62) = 7.285% kept HN HIS 80 - HA2 GLY 76 11.111% * 0.7487% (0.99 1.0 0.14 0.02) = 0.749% HN HIS 80 - QA GLY 86 11.111% * 0.0731% (0.69 1.0 0.02 0.02) = 0.073% HN ASP- 6 - QA GLY 86 11.111% * 0.0675% (0.63 1.0 0.02 0.02) = 0.068% HN GLY 76 - QA GLY 86 11.111% * 0.0634% (0.60 1.0 0.02 0.02) = 0.063% HN HIS 80 - QA GLY 87 11.111% * 0.0124% (0.12 1.0 0.02 0.02) = 0.012% HN ASP- 6 - QA GLY 87 11.111% * 0.0114% (0.11 1.0 0.02 0.02) = 0.011% HN GLY 76 - QA GLY 87 11.111% * 0.0107% (0.10 1.0 0.02 0.02) = 0.011% Peak 2539 (2.60, 4.20, 45.75 ppm): 11 chemical-shift based assignments, quality = 0.751, support = 1.91, residual support = 17.6: HB3 ASP- 75 - HA1 GLY 76 9.091% * 69.2586% (0.96 2.36 23.17) = 69.259% kept HB3 TYR 5 - HA1 GLY 76 9.091% * 8.9017% (0.60 0.48 16.27) = 8.902% kept HB3 ASP- 70 - HA1 GLY 76 9.091% * 6.7512% (0.20 1.12 0.02) = 6.751% kept HE2 LYS+ 32 - HA1 GLY 76 9.091% * 6.6883% (0.15 1.43 0.50) = 6.688% kept QB MET 102 - HA1 GLY 76 9.091% * 5.5544% (0.17 1.05 0.39) = 5.554% kept HB3 ASP- 6 - HA1 GLY 76 9.091% * 0.5949% (0.97 0.02 6.62) = 0.595% QE LYS+ 99 - HA1 GLY 76 9.091% * 0.5858% (0.96 0.02 0.02) = 0.586% QB ASN 29 - HA1 GLY 76 9.091% * 0.5742% (0.94 0.02 0.02) = 0.574% HB3 HIS 80 - HA1 GLY 76 9.091% * 0.5070% (0.83 0.02 0.02) = 0.507% HB3 ASP- 93 - HA1 GLY 76 9.091% * 0.4639% (0.76 0.02 0.02) = 0.464% QG MET 18 - HA1 GLY 76 9.091% * 0.1201% (0.20 0.02 0.02) = 0.120% Peak 2540 (2.62, 3.92, 45.75 ppm): 30 chemical-shift based assignments, quality = 0.545, support = 1.56, residual support = 10.2: HB3 ASP- 75 - HA2 GLY 76 3.333% * 37.5027% (0.52 2.75 23.17) = 37.503% kept HE2 LYS+ 32 - HA2 GLY 76 3.333% * 19.5613% (0.56 1.33 0.50) = 19.561% kept HB3 ASP- 70 - HA2 GLY 76 3.333% * 13.1245% (0.64 0.78 0.02) = 13.125% kept QB MET 102 - HA2 GLY 76 3.333% * 11.1837% (0.60 0.71 0.39) = 11.184% kept HB3 ASP- 6 - HA2 GLY 76 3.333% * 10.0292% (0.80 0.48 6.62) = 10.029% kept HB3 TYR 5 - HA2 GLY 76 3.333% * 4.2722% (0.17 0.94 16.27) = 4.272% kept HE2 LYS+ 32 - QA GLY 86 3.333% * 0.9565% (0.39 0.09 0.02) = 0.956% QB ASN 29 - HA2 GLY 76 3.333% * 0.4501% (0.86 0.02 0.02) = 0.450% QE LYS+ 99 - HA2 GLY 76 3.333% * 0.4334% (0.83 0.02 0.02) = 0.433% QB ASN 29 - QA GLY 86 3.333% * 0.3113% (0.60 0.02 0.02) = 0.311% QE LYS+ 99 - QA GLY 86 3.333% * 0.2998% (0.57 0.02 0.02) = 0.300% HB3 ASP- 6 - QA GLY 86 3.333% * 0.2874% (0.55 0.02 0.02) = 0.287% HB3 ASP- 70 - QA GLY 86 3.333% * 0.2322% (0.44 0.02 0.02) = 0.232% QB MET 102 - QA GLY 86 3.333% * 0.2177% (0.42 0.02 0.02) = 0.218% HB3 ASP- 75 - QA GLY 86 3.333% * 0.1888% (0.36 0.02 0.02) = 0.189% HB3 HIS 80 - HA2 GLY 76 3.333% * 0.1770% (0.34 0.02 0.02) = 0.177% HB3 ASP- 93 - HA2 GLY 76 3.333% * 0.1443% (0.28 0.02 0.02) = 0.144% HB3 HIS 80 - QA GLY 86 3.333% * 0.1224% (0.23 0.02 0.02) = 0.122% HB3 ASP- 93 - QA GLY 86 3.333% * 0.0998% (0.19 0.02 0.02) = 0.100% HB3 TYR 5 - QA GLY 86 3.333% * 0.0629% (0.12 0.02 0.02) = 0.063% QB ASN 29 - QA GLY 87 3.333% * 0.0527% (0.10 0.02 0.02) = 0.053% QE LYS+ 99 - QA GLY 87 3.333% * 0.0507% (0.10 0.02 0.02) = 0.051% HB3 ASP- 6 - QA GLY 87 3.333% * 0.0486% (0.09 0.02 0.02) = 0.049% HB3 ASP- 70 - QA GLY 87 3.333% * 0.0393% (0.08 0.02 0.02) = 0.039% QB MET 102 - QA GLY 87 3.333% * 0.0368% (0.07 0.02 0.02) = 0.037% HE2 LYS+ 32 - QA GLY 87 3.333% * 0.0344% (0.07 0.02 0.12) = 0.034% HB3 ASP- 75 - QA GLY 87 3.333% * 0.0319% (0.06 0.02 0.02) = 0.032% HB3 HIS 80 - QA GLY 87 3.333% * 0.0207% (0.04 0.02 0.02) = 0.021% HB3 ASP- 93 - QA GLY 87 3.333% * 0.0169% (0.03 0.02 0.02) = 0.017% HB3 TYR 5 - QA GLY 87 3.333% * 0.0106% (0.02 0.02 0.02) = 0.011% Peak 2541 (1.27, 3.33, 37.66 ppm): 9 chemical-shift based assignments, quality = 0.584, support = 3.51, residual support = 11.3: T HG LEU 31 - QB TYR 77 11.111% * 76.9021% (0.62 10.00 4.03 13.42) = 76.902% kept QG2 THR 10 - QB TYR 77 11.111% * 8.0910% (0.54 1.00 2.41 2.74) = 8.091% kept HB3 LEU 31 - QB TYR 77 11.111% * 5.3977% (0.33 1.00 2.62 13.42) = 5.398% kept HG13 ILE 79 - QB TYR 77 11.111% * 2.6758% (0.59 1.00 0.73 0.02) = 2.676% kept QG LYS+ 99 - QB TYR 77 11.111% * 2.4602% (0.59 1.00 0.67 0.02) = 2.460% kept HB3 LEU 61 - QB TYR 77 11.111% * 1.9915% (0.25 1.00 1.27 3.30) = 1.992% kept HG LEU 50 - QB TYR 77 11.111% * 1.8880% (0.71 1.00 0.42 0.55) = 1.888% kept QG LYS+ 21 - QB TYR 77 11.111% * 0.5138% (0.23 1.00 0.36 0.24) = 0.514% QB ALA 116 - QB TYR 77 11.111% * 0.0799% (0.64 1.00 0.02 0.02) = 0.080% Peak 2542 (0.81, 3.33, 37.66 ppm): 6 chemical-shift based assignments, quality = 0.58, support = 2.2, residual support = 3.72: QD2 LEU 61 - QB TYR 77 16.667% * 63.8427% (0.74 2.71 3.30) = 63.843% kept QD2 LEU 7 - QB TYR 77 16.667% * 15.8773% (0.30 1.63 9.65) = 15.877% kept QD2 LEU 28 - QB TYR 77 16.667% * 14.1843% (0.36 1.23 0.60) = 14.184% kept QG2 ILE 79 - QB TYR 77 16.667% * 5.1772% (0.21 0.79 0.02) = 5.177% kept HG LEU 71 - QB TYR 77 16.667% * 0.8007% (0.30 0.08 0.02) = 0.801% QG2 VAL 84 - QB TYR 77 16.667% * 0.1179% (0.18 0.02 0.02) = 0.118% Peak 2543 (0.73, 3.33, 37.66 ppm): 8 chemical-shift based assignments, quality = 0.331, support = 0.843, residual support = 3.44: T QG2 VAL 73 - QB TYR 77 12.500% * 53.0178% (0.23 10.00 0.66 4.87) = 53.018% kept QG2 ILE 48 - QB TYR 77 12.500% * 17.0320% (0.56 1.00 0.85 2.01) = 17.032% kept QD1 LEU 61 - QB TYR 77 12.500% * 13.8457% (0.21 1.00 1.91 3.30) = 13.846% kept QD2 LEU 35 - QB TYR 77 12.500% * 12.8442% (0.62 1.00 0.59 0.49) = 12.844% kept QD1 ILE 79 - QB TYR 77 12.500% * 2.6901% (0.25 1.00 0.30 0.02) = 2.690% kept QG1 VAL 4 - QB TYR 77 12.500% * 0.2144% (0.30 1.00 0.02 0.02) = 0.214% QG2 VAL 4 - QB TYR 77 12.500% * 0.1779% (0.25 1.00 0.02 0.02) = 0.178% QD1 LEU 57 - QB TYR 77 12.500% * 0.1779% (0.25 1.00 0.02 0.19) = 0.178% Peak 2544 (4.92, 3.33, 37.66 ppm): 1 chemical-shift based assignment, quality = 0.252, support = 3.37, residual support = 11.1: HA GLU- 60 - QB TYR 77 100.000% *100.0000% (0.25 3.37 11.05) = 100.000% kept Peak 2545 (6.93, 3.33, 37.66 ppm): 3 chemical-shift based assignments, quality = 0.692, support = 3.7, residual support = 42.2: O QD TYR 77 - QB TYR 77 33.333% * 87.6259% (0.70 10.0 3.99 47.96) = 87.626% kept QD TYR 22 - QB TYR 77 33.333% * 8.2598% (0.74 1.0 1.79 1.98) = 8.260% kept HD22 ASN 88 - QB TYR 77 33.333% * 4.1143% (0.48 1.0 1.37 1.01) = 4.114% kept Peak 2546 (7.60, 3.33, 37.66 ppm): 5 chemical-shift based assignments, quality = 0.724, support = 4.5, residual support = 44.0: O HN TYR 77 - QB TYR 77 20.000% * 90.7542% (0.73 10.0 4.81 47.96) = 90.754% kept HN ASP- 75 - QB TYR 77 20.000% * 7.5929% (0.72 1.0 1.69 6.07) = 7.593% kept HD21 ASN 88 - QB TYR 77 20.000% * 1.5547% (0.33 1.0 0.76 1.01) = 1.555% kept HE21 GLN 56 - QB TYR 77 20.000% * 0.0821% (0.66 1.0 0.02 0.29) = 0.082% HN PHE 16 - QB TYR 77 20.000% * 0.0160% (0.13 1.0 0.02 2.59) = 0.016% Peak 2547 (8.80, 3.33, 37.66 ppm): 1 chemical-shift based assignment, quality = 0.64, support = 4.15, residual support = 29.0: HN ARG+ 78 - QB TYR 77 100.000% *100.0000% (0.64 4.15 28.97) = 100.000% kept Peak 2548 (6.93, 4.44, 57.08 ppm): 3 chemical-shift based assignments, quality = 0.888, support = 3.22, residual support = 33.4: QD TYR 77 - HA TYR 77 33.333% * 68.4921% (0.91 4.19 47.96) = 68.492% kept QD TYR 22 - HA TYR 77 33.333% * 21.3020% (0.96 1.23 1.98) = 21.302% kept HD22 ASN 88 - HA TYR 77 33.333% * 10.2060% (0.62 0.91 1.01) = 10.206% kept Peak 2549 (7.62, 4.44, 57.08 ppm): 5 chemical-shift based assignments, quality = 0.732, support = 4.01, residual support = 41.9: O HN TYR 77 - HA TYR 77 20.000% * 86.5582% (0.73 10.0 4.45 47.96) = 86.558% kept HD21 ASN 88 - HA TYR 77 20.000% * 7.0404% (0.88 1.0 1.35 1.01) = 7.040% kept HN ASP- 75 - HA TYR 77 20.000% * 3.6047% (0.54 1.0 1.12 6.07) = 3.605% kept HN PHE 16 - HA TYR 77 20.000% * 2.7502% (0.58 1.0 0.80 2.59) = 2.750% kept HE21 GLN 56 - HA TYR 77 20.000% * 0.0466% (0.39 1.0 0.02 0.29) = 0.047% Peak 2550 (8.80, 4.44, 57.08 ppm): 1 chemical-shift based assignment, quality = 0.831, support = 4.25, residual support = 29.0: O HN ARG+ 78 - HA TYR 77 100.000% *100.0000% (0.83 10.0 4.25 28.97) = 100.000% kept Peak 2551 (2.02, 5.70, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.917, support = 4.39, residual support = 55.2: HB ILE 79 - HA ARG+ 78 7.143% * 91.5484% (0.96 4.77 60.14) = 91.548% kept HB ILE 9 - HA ARG+ 78 7.143% * 3.5096% (0.47 0.37 1.31) = 3.510% kept HG3 GLU- 60 - HA ARG+ 78 7.143% * 2.1920% (0.87 0.13 3.50) = 2.192% kept QB LYS+ 99 - HA ARG+ 78 7.143% * 0.3836% (0.96 0.02 0.02) = 0.384% HB VAL 114 - HA ARG+ 78 7.143% * 0.3735% (0.94 0.02 0.02) = 0.374% QB MET 18 - HA ARG+ 78 7.143% * 0.3573% (0.90 0.02 0.02) = 0.357% HB VAL 97 - HA ARG+ 78 7.143% * 0.3099% (0.78 0.02 0.02) = 0.310% QG MET 96 - HA ARG+ 78 7.143% * 0.2810% (0.71 0.02 0.02) = 0.281% HG3 MET 46 - HA ARG+ 78 7.143% * 0.2810% (0.71 0.02 0.02) = 0.281% HB3 LYS+ 34 - HA ARG+ 78 7.143% * 0.2504% (0.63 0.02 0.02) = 0.250% HG3 GLN 49 - HA ARG+ 78 7.143% * 0.2036% (0.51 0.02 0.02) = 0.204% QG MET 102 - HA ARG+ 78 7.143% * 0.1453% (0.36 0.02 0.02) = 0.145% HB2 GLU- 19 - HA ARG+ 78 7.143% * 0.0965% (0.24 0.02 0.02) = 0.097% HB3 MET 26 - HA ARG+ 78 7.143% * 0.0678% (0.17 0.02 0.02) = 0.068% Peak 2552 (0.82, 5.70, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.545, support = 2.73, residual support = 25.6: QG2 ILE 79 - HA ARG+ 78 12.500% * 41.2525% (0.36 4.88 60.14) = 41.253% kept QD2 LEU 61 - HA ARG+ 78 12.500% * 31.4460% (0.96 1.41 1.88) = 31.446% kept QD2 LEU 7 - HA ARG+ 78 12.500% * 9.4602% (0.30 1.36 0.67) = 9.460% kept QD2 LEU 28 - HA ARG+ 78 12.500% * 7.0533% (0.36 0.83 0.31) = 7.053% kept HG LEU 71 - HA ARG+ 78 12.500% * 6.1537% (0.51 0.52 1.06) = 6.154% kept QG2 ILE 9 - HA ARG+ 78 12.500% * 4.4016% (0.15 1.27 1.31) = 4.402% kept QG2 VAL 84 - HA ARG+ 78 12.500% * 0.1537% (0.33 0.02 0.02) = 0.154% QG2 VAL 39 - HA ARG+ 78 12.500% * 0.0789% (0.17 0.02 0.02) = 0.079% Peak 2553 (1.75, 1.45, 28.28 ppm): 33 chemical-shift based assignments, quality = 0.756, support = 3.52, residual support = 44.4: O QB ARG+ 78 - HG2 ARG+ 78 3.030% * 80.3503% (0.86 10.0 3.72 51.51) = 80.350% kept QG2 THR 10 - HG2 ARG+ 78 3.030% * 5.9677% (0.33 1.0 3.91 4.47) = 5.968% kept QG2 THR 10 - HG13 ILE 9 3.030% * 3.4756% (0.23 1.0 3.26 22.69) = 3.476% kept QB ARG+ 78 - HG12 ILE 79 3.030% * 3.2106% (0.16 1.0 4.32 60.14) = 3.211% kept HB3 LYS+ 58 - HG2 ARG+ 78 3.030% * 2.3294% (0.67 1.0 0.74 0.02) = 2.329% kept HB3 LYS+ 58 - HG13 ILE 9 3.030% * 2.0017% (0.47 1.0 0.92 0.02) = 2.002% kept QB ARG+ 78 - HG13 ILE 9 3.030% * 1.7508% (0.60 1.0 0.62 1.31) = 1.751% kept HD2 LYS+ 34 - HG2 ARG+ 78 3.030% * 0.0924% (0.99 1.0 0.02 0.02) = 0.092% HB3 LEU 71 - HG2 ARG+ 78 3.030% * 0.0918% (0.98 1.0 0.02 1.06) = 0.092% HB2 LEU 37 - HG2 ARG+ 78 3.030% * 0.0894% (0.95 1.0 0.02 0.02) = 0.089% QB LYS+ 109 - HG2 ARG+ 78 3.030% * 0.0774% (0.82 1.0 0.02 0.02) = 0.077% QD1 LEU 71 - HG2 ARG+ 78 3.030% * 0.0742% (0.79 1.0 0.02 1.06) = 0.074% HD2 LYS+ 34 - HG13 ILE 9 3.030% * 0.0645% (0.69 1.0 0.02 0.02) = 0.064% HB3 LEU 71 - HG13 ILE 9 3.030% * 0.0641% (0.68 1.0 0.02 0.18) = 0.064% HB2 LEU 37 - HG13 ILE 9 3.030% * 0.0624% (0.66 1.0 0.02 0.02) = 0.062% QB LYS+ 109 - HG13 ILE 9 3.030% * 0.0540% (0.58 1.0 0.02 0.02) = 0.054% QD1 LEU 71 - HG13 ILE 9 3.030% * 0.0517% (0.55 1.0 0.02 0.18) = 0.052% HD2 LYS+ 33 - HG2 ARG+ 78 3.030% * 0.0206% (0.22 1.0 0.02 0.02) = 0.021% HD2 LYS+ 34 - HG12 ILE 79 3.030% * 0.0171% (0.18 1.0 0.02 0.02) = 0.017% HB3 LEU 71 - HG12 ILE 79 3.030% * 0.0170% (0.18 1.0 0.02 0.29) = 0.017% HB2 LEU 37 - HG12 ILE 79 3.030% * 0.0165% (0.18 1.0 0.02 0.02) = 0.017% HG LEU 37 - HG2 ARG+ 78 3.030% * 0.0162% (0.17 1.0 0.02 0.02) = 0.016% HD2 LYS+ 33 - HG13 ILE 9 3.030% * 0.0144% (0.15 1.0 0.02 0.02) = 0.014% QB LYS+ 109 - HG12 ILE 79 3.030% * 0.0143% (0.15 1.0 0.02 0.02) = 0.014% HB2 LEU 61 - HG2 ARG+ 78 3.030% * 0.0143% (0.15 1.0 0.02 1.88) = 0.014% QD1 LEU 71 - HG12 ILE 79 3.030% * 0.0137% (0.15 1.0 0.02 0.29) = 0.014% HB3 LYS+ 58 - HG12 ILE 79 3.030% * 0.0116% (0.12 1.0 0.02 0.02) = 0.012% HG LEU 37 - HG13 ILE 9 3.030% * 0.0113% (0.12 1.0 0.02 0.02) = 0.011% HB2 LEU 61 - HG13 ILE 9 3.030% * 0.0100% (0.11 1.0 0.02 0.02) = 0.010% QG2 THR 10 - HG12 ILE 79 3.030% * 0.0057% (0.06 1.0 0.02 31.26) = 0.006% HD2 LYS+ 33 - HG12 ILE 79 3.030% * 0.0038% (0.04 1.0 0.02 0.02) = 0.004% HG LEU 37 - HG12 ILE 79 3.030% * 0.0030% (0.03 1.0 0.02 0.02) = 0.003% HB2 LEU 61 - HG12 ILE 79 3.030% * 0.0026% (0.03 1.0 0.02 0.02) = 0.003% Peak 2554 (2.02, 1.45, 28.28 ppm): 42 chemical-shift based assignments, quality = 0.63, support = 3.69, residual support = 44.0: T HB ILE 79 - HG2 ARG+ 78 2.381% * 35.9617% (0.82 1.0 10.00 4.84 60.14) = 35.962% kept T HB ILE 79 - HG13 ILE 9 2.381% * 25.0896% (0.58 1.0 10.00 2.19 14.10) = 25.090% kept O T HB ILE 9 - HG13 ILE 9 2.381% * 22.9557% (0.53 10.0 10.00 4.33 49.38) = 22.956% kept T HB ILE 9 - HG2 ARG+ 78 2.381% * 7.7477% (0.75 1.0 10.00 0.47 1.31) = 7.748% kept O T HB ILE 79 - HG12 ILE 79 2.381% * 6.6541% (0.15 10.0 10.00 5.47 111.77) = 6.654% kept QB MET 18 - HG13 ILE 9 2.381% * 0.9114% (0.47 1.0 1.00 0.88 10.99) = 0.911% T HB ILE 9 - HG12 ILE 79 2.381% * 0.0609% (0.14 1.0 10.00 0.02 14.10) = 0.061% HG3 GLU- 60 - HG2 ARG+ 78 2.381% * 0.0431% (0.99 1.0 1.00 0.02 3.50) = 0.043% HG3 MET 46 - HG2 ARG+ 78 2.381% * 0.0407% (0.93 1.0 1.00 0.02 0.02) = 0.041% HB3 LYS+ 34 - HG2 ARG+ 78 2.381% * 0.0386% (0.89 1.0 1.00 0.02 0.02) = 0.039% QB LYS+ 99 - HG2 ARG+ 78 2.381% * 0.0360% (0.82 1.0 1.00 0.02 0.02) = 0.036% HB VAL 114 - HG2 ARG+ 78 2.381% * 0.0329% (0.75 1.0 1.00 0.02 0.02) = 0.033% HG3 GLU- 60 - HG13 ILE 9 2.381% * 0.0300% (0.69 1.0 1.00 0.02 0.52) = 0.030% QB MET 18 - HG2 ARG+ 78 2.381% * 0.0296% (0.68 1.0 1.00 0.02 0.02) = 0.030% HG3 MET 46 - HG13 ILE 9 2.381% * 0.0284% (0.65 1.0 1.00 0.02 2.95) = 0.028% QG MET 102 - HG2 ARG+ 78 2.381% * 0.0279% (0.64 1.0 1.00 0.02 0.02) = 0.028% HB3 LYS+ 34 - HG13 ILE 9 2.381% * 0.0269% (0.62 1.0 1.00 0.02 0.02) = 0.027% QB LYS+ 99 - HG13 ILE 9 2.381% * 0.0251% (0.58 1.0 1.00 0.02 0.02) = 0.025% HB VAL 114 - HG13 ILE 9 2.381% * 0.0230% (0.53 1.0 1.00 0.02 0.02) = 0.023% HB VAL 97 - HG2 ARG+ 78 2.381% * 0.0227% (0.52 1.0 1.00 0.02 0.02) = 0.023% HB2 GLU- 19 - HG2 ARG+ 78 2.381% * 0.0210% (0.48 1.0 1.00 0.02 0.02) = 0.021% QG MET 102 - HG13 ILE 9 2.381% * 0.0194% (0.45 1.0 1.00 0.02 0.02) = 0.019% QG MET 96 - HG2 ARG+ 78 2.381% * 0.0193% (0.44 1.0 1.00 0.02 0.02) = 0.019% HB3 MET 26 - HG2 ARG+ 78 2.381% * 0.0162% (0.37 1.0 1.00 0.02 0.02) = 0.016% HB VAL 97 - HG13 ILE 9 2.381% * 0.0158% (0.36 1.0 1.00 0.02 0.02) = 0.016% HB2 GLU- 19 - HG13 ILE 9 2.381% * 0.0146% (0.34 1.0 1.00 0.02 0.13) = 0.015% QG MET 96 - HG13 ILE 9 2.381% * 0.0135% (0.31 1.0 1.00 0.02 0.02) = 0.013% HG3 GLN 49 - HG2 ARG+ 78 2.381% * 0.0120% (0.27 1.0 1.00 0.02 0.02) = 0.012% HB3 MET 26 - HG13 ILE 9 2.381% * 0.0113% (0.26 1.0 1.00 0.02 1.53) = 0.011% HG3 GLN 49 - HG13 ILE 9 2.381% * 0.0084% (0.19 1.0 1.00 0.02 0.02) = 0.008% HG3 GLU- 60 - HG12 ILE 79 2.381% * 0.0080% (0.18 1.0 1.00 0.02 0.02) = 0.008% HG3 MET 46 - HG12 ILE 79 2.381% * 0.0075% (0.17 1.0 1.00 0.02 1.75) = 0.008% HB3 LYS+ 34 - HG12 ILE 79 2.381% * 0.0071% (0.16 1.0 1.00 0.02 0.02) = 0.007% QB LYS+ 99 - HG12 ILE 79 2.381% * 0.0067% (0.15 1.0 1.00 0.02 0.02) = 0.007% HB VAL 114 - HG12 ILE 79 2.381% * 0.0061% (0.14 1.0 1.00 0.02 0.02) = 0.006% QB MET 18 - HG12 ILE 79 2.381% * 0.0055% (0.13 1.0 1.00 0.02 0.14) = 0.005% QG MET 102 - HG12 ILE 79 2.381% * 0.0052% (0.12 1.0 1.00 0.02 0.02) = 0.005% HB VAL 97 - HG12 ILE 79 2.381% * 0.0042% (0.10 1.0 1.00 0.02 0.02) = 0.004% HB2 GLU- 19 - HG12 ILE 79 2.381% * 0.0039% (0.09 1.0 1.00 0.02 0.02) = 0.004% QG MET 96 - HG12 ILE 79 2.381% * 0.0036% (0.08 1.0 1.00 0.02 0.02) = 0.004% HB3 MET 26 - HG12 ILE 79 2.381% * 0.0030% (0.07 1.0 1.00 0.02 0.02) = 0.003% HG3 GLN 49 - HG12 ILE 79 2.381% * 0.0022% (0.05 1.0 1.00 0.02 1.56) = 0.002% Peak 2555 (2.75, 1.45, 28.28 ppm): 12 chemical-shift based assignments, quality = 0.722, support = 2.22, residual support = 6.97: HG2 GLU- 36 - HG2 ARG+ 78 8.333% * 43.2368% (0.89 2.32 9.10) = 43.237% kept HB2 TYR 5 - HG2 ARG+ 78 8.333% * 41.1918% (0.75 2.59 6.85) = 41.192% kept HB2 TYR 5 - HG12 ILE 79 8.333% * 5.1489% (0.14 1.75 3.19) = 5.149% kept HG2 GLU- 36 - HG12 ILE 79 8.333% * 3.3337% (0.16 0.96 0.55) = 3.334% kept QB ASN 88 - HG2 ARG+ 78 8.333% * 2.3961% (0.27 0.41 0.24) = 2.396% kept QB ASN 88 - HG13 ILE 9 8.333% * 2.3797% (0.19 0.59 1.32) = 2.380% kept HB2 ASP- 6 - HG2 ARG+ 78 8.333% * 1.7175% (0.25 0.33 0.02) = 1.717% kept HG2 GLU- 36 - HG13 ILE 9 8.333% * 0.2606% (0.62 0.02 0.02) = 0.261% HB2 TYR 5 - HG13 ILE 9 8.333% * 0.2220% (0.53 0.02 0.84) = 0.222% HB2 ASP- 6 - HG13 ILE 9 8.333% * 0.0724% (0.17 0.02 0.02) = 0.072% QB ASN 88 - HG12 ILE 79 8.333% * 0.0214% (0.05 0.02 0.02) = 0.021% HB2 ASP- 6 - HG12 ILE 79 8.333% * 0.0192% (0.05 0.02 0.02) = 0.019% Peak 2556 (3.10, 1.45, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.665, support = 2.85, residual support = 14.0: HA VAL 73 - HG2 ARG+ 78 16.667% * 85.4161% (0.75 3.15 15.90) = 85.416% kept HA VAL 73 - HG12 ILE 79 16.667% * 7.9445% (0.14 1.58 4.94) = 7.945% kept HB2 ASN 12 - HG2 ARG+ 78 16.667% * 3.9870% (0.17 0.64 0.28) = 3.987% kept HB2 ASN 12 - HG13 ILE 9 16.667% * 2.2512% (0.12 0.52 0.11) = 2.251% kept HA VAL 73 - HG13 ILE 9 16.667% * 0.3782% (0.53 0.02 0.02) = 0.378% HB2 ASN 12 - HG12 ILE 79 16.667% * 0.0230% (0.03 0.02 0.11) = 0.023% Peak 2557 (0.82, 1.13, 28.28 ppm): 10 chemical-shift based assignments, quality = 0.644, support = 2.27, residual support = 35.9: QG2 ILE 79 - HG3 ARG+ 78 10.000% * 58.6097% (0.64 3.37 60.14) = 58.610% kept QD2 LEU 61 - HG3 ARG+ 78 10.000% * 22.1625% (0.82 0.99 1.88) = 22.163% kept HG LEU 71 - HG3 ARG+ 78 10.000% * 7.6694% (0.79 0.36 1.06) = 7.669% kept QG2 ILE 9 - HG3 ARG+ 78 10.000% * 3.9667% (0.34 0.43 1.31) = 3.967% kept QD2 LEU 7 - HG3 ARG+ 78 10.000% * 2.6038% (0.13 0.72 0.67) = 2.604% kept QD1 ILE 9 - HG3 ARG+ 78 10.000% * 2.5817% (0.25 0.38 1.31) = 2.582% kept QD2 LEU 28 - HG3 ARG+ 78 10.000% * 1.7120% (0.17 0.36 0.31) = 1.712% kept QG2 VAL 84 - HG3 ARG+ 78 10.000% * 0.3263% (0.60 0.02 0.02) = 0.326% QG2 VAL 39 - HG3 ARG+ 78 10.000% * 0.2019% (0.37 0.02 0.02) = 0.202% QG1 VAL 84 - HG3 ARG+ 78 10.000% * 0.1660% (0.30 0.02 0.02) = 0.166% Peak 2558 (1.44, 1.13, 28.28 ppm): 8 chemical-shift based assignments, quality = 0.863, support = 3.19, residual support = 45.4: O HG2 ARG+ 78 - HG3 ARG+ 78 12.500% * 82.3239% (0.89 10.0 3.38 51.51) = 82.324% kept QG2 THR 10 - HG3 ARG+ 78 12.500% * 9.8288% (0.99 1.0 2.14 4.47) = 9.829% kept HG12 ILE 79 - HG3 ARG+ 78 12.500% * 4.2282% (0.22 1.0 4.14 60.14) = 4.228% kept HG13 ILE 9 - HG3 ARG+ 78 12.500% * 2.9394% (0.95 1.0 0.66 1.31) = 2.939% kept QB ALA 13 - HG3 ARG+ 78 12.500% * 0.5592% (0.64 1.0 0.19 0.02) = 0.559% HG2 LYS+ 58 - HG3 ARG+ 78 12.500% * 0.0483% (0.52 1.0 0.02 0.02) = 0.048% HG2 LYS+ 66 - HG3 ARG+ 78 12.500% * 0.0377% (0.41 1.0 0.02 0.27) = 0.038% HG3 LYS+ 66 - HG3 ARG+ 78 12.500% * 0.0345% (0.37 1.0 0.02 0.27) = 0.034% Peak 2559 (1.77, 1.13, 28.28 ppm): 11 chemical-shift based assignments, quality = 0.476, support = 3.11, residual support = 41.8: O QB ARG+ 78 - HG3 ARG+ 78 9.091% * 80.4777% (0.44 10.0 3.63 51.51) = 80.478% kept QG2 THR 10 - HG3 ARG+ 78 9.091% * 5.1924% (0.27 1.0 2.14 4.47) = 5.192% kept HB3 LYS+ 58 - HG3 ARG+ 78 9.091% * 4.0337% (0.51 1.0 0.86 0.02) = 4.034% kept HB3 LYS+ 66 - HG3 ARG+ 78 9.091% * 3.6129% (0.86 1.0 0.46 0.27) = 3.613% kept HB2 LEU 61 - HG3 ARG+ 78 9.091% * 2.9573% (0.98 1.0 0.33 1.88) = 2.957% kept HD2 LYS+ 20 - HG3 ARG+ 78 9.091% * 2.8466% (0.89 1.0 0.35 0.11) = 2.847% kept QB GLU- 3 - HG3 ARG+ 78 9.091% * 0.6128% (0.60 1.0 0.11 0.02) = 0.613% QD1 LEU 71 - HG3 ARG+ 78 9.091% * 0.0944% (0.52 1.0 0.02 1.06) = 0.094% QB LYS+ 109 - HG3 ARG+ 78 9.091% * 0.0874% (0.48 1.0 0.02 0.02) = 0.087% HB3 LEU 71 - HG3 ARG+ 78 9.091% * 0.0448% (0.25 1.0 0.02 1.06) = 0.045% HD2 LYS+ 34 - HG3 ARG+ 78 9.091% * 0.0400% (0.22 1.0 0.02 0.02) = 0.040% Peak 2560 (2.74, 1.13, 28.28 ppm): 2 chemical-shift based assignments, quality = 0.85, support = 3.22, residual support = 7.58: HB2 TYR 5 - HG3 ARG+ 78 50.000% * 67.3733% (0.95 3.54 6.85) = 67.373% kept HG2 GLU- 36 - HG3 ARG+ 78 50.000% * 32.6267% (0.64 2.56 9.10) = 32.627% kept Peak 2561 (3.11, 1.13, 28.28 ppm): 2 chemical-shift based assignments, quality = 0.899, support = 4.97, residual support = 15.0: HA VAL 73 - HG3 ARG+ 78 50.000% * 93.0644% (0.95 5.18 15.90) = 93.064% kept HB2 PHE 16 - HG3 ARG+ 78 50.000% * 6.9356% (0.17 2.13 2.35) = 6.936% kept Peak 2562 (8.11, 5.70, 53.84 ppm): 7 chemical-shift based assignments, quality = 0.821, support = 1.52, residual support = 1.47: HN GLU- 8 - HA ARG+ 78 14.286% * 35.9929% (0.87 2.06 3.17) = 35.993% kept HN THR 2 - HA ARG+ 78 14.286% * 20.8443% (0.94 1.11 0.34) = 20.844% kept HN LYS+ 119 - HA ARG+ 78 14.286% * 20.0155% (0.97 1.03 0.36) = 20.015% kept HN LEU 71 - HA ARG+ 78 14.286% * 17.8589% (0.51 1.75 1.06) = 17.859% kept HN GLY 25 - HA ARG+ 78 14.286% * 4.9049% (0.55 0.45 0.02) = 4.905% kept HN THR 106 - HA ARG+ 78 14.286% * 0.2971% (0.74 0.02 0.02) = 0.297% HN TYR 100 - HA ARG+ 78 14.286% * 0.0865% (0.22 0.02 0.02) = 0.087% Peak 2563 (9.18, 5.70, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.778, support = 6.37, residual support = 60.1: O HN ILE 79 - HA ARG+ 78 100.000% *100.0000% (0.78 10.0 6.37 60.14) = 100.000% kept Peak 2564 (8.80, 5.70, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.812, support = 5.58, residual support = 51.5: O HN ARG+ 78 - HA ARG+ 78 100.000% *100.0000% (0.81 10.0 5.58 51.51) = 100.000% kept Peak 2565 (8.79, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.559, support = 4.79, residual support = 51.5: O HN ARG+ 78 - QB ARG+ 78 50.000% * 99.9811% (0.56 10.0 4.79 51.51) = 99.981% kept HN ARG+ 78 - HB3 LYS+ 66 50.000% * 0.0189% (0.11 1.0 0.02 0.27) = 0.019% Peak 2566 (9.18, 1.75, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.791, support = 5.44, residual support = 60.1: HN ILE 79 - QB ARG+ 78 50.000% * 99.9308% (0.79 5.45 60.14) = 99.931% kept HN ILE 79 - HB3 LYS+ 66 50.000% * 0.0692% (0.15 0.02 0.47) = 0.069% Peak 2567 (7.38, 1.45, 28.28 ppm): 9 chemical-shift based assignments, quality = 0.488, support = 0.55, residual support = 0.639: HN LYS+ 66 - HG2 ARG+ 78 11.111% * 27.7338% (0.82 0.45 0.27) = 27.734% kept HD22 ASN 12 - HG2 ARG+ 78 11.111% * 20.1133% (0.34 0.80 0.28) = 20.113% kept QE PHE 16 - HG2 ARG+ 78 11.111% * 18.4492% (0.37 0.67 2.35) = 18.449% kept HN LYS+ 66 - HG13 ILE 9 11.111% * 16.9611% (0.58 0.40 0.13) = 16.961% kept HN LYS+ 66 - HG12 ILE 79 11.111% * 6.3946% (0.15 0.56 0.47) = 6.395% kept HD22 ASN 12 - HG13 ILE 9 11.111% * 5.7307% (0.23 0.33 0.11) = 5.731% kept HD22 ASN 12 - HG12 ILE 79 11.111% * 2.2361% (0.06 0.48 0.11) = 2.236% kept QE PHE 16 - HG12 ILE 79 11.111% * 1.9959% (0.07 0.39 0.57) = 1.996% kept QE PHE 16 - HG13 ILE 9 11.111% * 0.3852% (0.26 0.02 0.02) = 0.385% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 2568 (9.18, 1.45, 28.28 ppm): 3 chemical-shift based assignments, quality = 0.637, support = 5.17, residual support = 53.5: HN ILE 79 - HG2 ARG+ 78 33.333% * 57.9458% (0.79 5.46 60.14) = 57.946% kept HN ILE 79 - HG13 ILE 9 33.333% * 29.0422% (0.55 3.92 14.10) = 29.042% kept HN ILE 79 - HG12 ILE 79 33.333% * 13.0120% (0.15 6.63 111.77) = 13.012% kept Peak 2569 (9.46, 1.45, 28.28 ppm): 6 chemical-shift based assignments, quality = 0.717, support = 3.52, residual support = 16.8: HN THR 10 - HG13 ILE 9 16.667% * 51.0302% (0.68 4.45 22.69) = 51.030% kept HN THR 10 - HG2 ARG+ 78 16.667% * 36.2953% (0.97 2.21 4.47) = 36.295% kept HN THR 10 - HG12 ILE 79 16.667% * 11.6621% (0.18 3.84 31.26) = 11.662% kept HN LYS+ 58 - HG2 ARG+ 78 16.667% * 0.4053% (0.27 0.09 0.02) = 0.405% HN LYS+ 58 - HG13 ILE 9 16.667% * 0.3698% (0.19 0.11 0.02) = 0.370% HN LYS+ 58 - HG12 ILE 79 16.667% * 0.2372% (0.05 0.28 0.02) = 0.237% Peak 2570 (7.37, 1.13, 28.28 ppm): 4 chemical-shift based assignments, quality = 0.59, support = 0.985, residual support = 1.42: QE PHE 16 - HG3 ARG+ 78 25.000% * 55.1991% (0.60 1.33 2.35) = 55.199% kept HN LYS+ 66 - HG3 ARG+ 78 25.000% * 26.0104% (0.60 0.63 0.27) = 26.010% kept HD22 ASN 12 - HG3 ARG+ 78 25.000% * 18.5791% (0.56 0.48 0.28) = 18.579% kept HN VAL 38 - HG3 ARG+ 78 25.000% * 0.2114% (0.15 0.02 0.02) = 0.211% Peak 2571 (9.19, 1.13, 28.28 ppm): 1 chemical-shift based assignment, quality = 0.968, support = 5.06, residual support = 60.1: HN ILE 79 - HG3 ARG+ 78 100.000% *100.0000% (0.97 5.06 60.14) = 100.000% kept Peak 2572 (1.09, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2573 (1.08, 2.02, 39.28 ppm): 14 chemical-shift based assignments, quality = 0.368, support = 1.84, residual support = 9.33: QB ALA 81 - HB ILE 79 7.143% * 25.2023% (0.86 1.00 1.68 4.82) = 25.202% kept T HG3 LYS+ 20 - HB ILE 79 7.143% * 20.9774% (0.20 10.00 0.61 0.33) = 20.977% kept QG2 THR 10 - HB ILE 79 7.143% * 18.8001% (0.24 1.00 4.57 31.26) = 18.800% kept T HG3 LYS+ 20 - HB ILE 9 7.143% * 11.1645% (0.08 10.00 0.85 5.80) = 11.164% kept QG2 THR 10 - HB ILE 9 7.143% * 5.9087% (0.09 1.00 3.75 22.69) = 5.909% kept QB ALA 81 - HB ILE 9 7.143% * 4.5758% (0.33 1.00 0.80 2.12) = 4.576% kept HG3 LYS+ 32 - HB ILE 79 7.143% * 3.0019% (0.48 1.00 0.36 0.02) = 3.002% kept QG2 THR 11 - HB ILE 79 7.143% * 2.8871% (0.28 1.00 0.60 2.16) = 2.887% kept HB3 LEU 50 - HB ILE 79 7.143% * 2.3953% (0.34 1.00 0.41 0.24) = 2.395% kept QD2 LEU 71 - HB ILE 9 7.143% * 2.2916% (0.13 1.00 1.01 0.18) = 2.292% kept HB3 LEU 50 - HB ILE 9 7.143% * 1.9524% (0.13 1.00 0.86 0.82) = 1.952% kept QG2 THR 11 - HB ILE 9 7.143% * 0.6606% (0.11 1.00 0.36 1.32) = 0.661% QD2 LEU 71 - HB ILE 79 7.143% * 0.1179% (0.34 1.00 0.02 0.29) = 0.118% HG3 LYS+ 32 - HB ILE 9 7.143% * 0.0645% (0.19 1.00 0.02 0.02) = 0.064% Peak 2574 (1.47, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2575 (2.02, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2576 (1.82, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2577 (4.85, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2578 (5.22, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2579 (5.52, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2582 (4.85, 2.02, 39.28 ppm): 10 chemical-shift based assignments, quality = 0.832, support = 5.12, residual support = 86.2: O T HA ILE 79 - HB ILE 79 10.000% * 73.7832% (0.93 10.0 10.00 6.33 111.77) = 73.783% kept T HA ASN 12 - HB ILE 79 10.000% * 11.9503% (0.42 1.0 10.00 0.72 0.11) = 11.950% kept HA THR 10 - HB ILE 79 10.000% * 7.3927% (0.84 1.0 1.00 2.21 31.26) = 7.393% kept HA THR 10 - HB ILE 9 10.000% * 6.2388% (0.50 1.0 1.00 3.13 22.69) = 6.239% kept T HA ILE 79 - HB ILE 9 10.000% * 0.4411% (0.56 1.0 10.00 0.02 14.10) = 0.441% HA ASP- 54 - HB ILE 79 10.000% * 0.0668% (0.84 1.0 1.00 0.02 0.02) = 0.067% HA ASP- 83 - HB ILE 79 10.000% * 0.0421% (0.53 1.0 1.00 0.02 0.02) = 0.042% HA ASP- 54 - HB ILE 9 10.000% * 0.0399% (0.50 1.0 1.00 0.02 0.02) = 0.040% HA ASP- 83 - HB ILE 9 10.000% * 0.0252% (0.32 1.0 1.00 0.02 0.02) = 0.025% HA ASN 12 - HB ILE 9 10.000% * 0.0200% (0.25 1.0 1.00 0.02 0.11) = 0.020% Peak 2583 (2.03, 1.47, 27.95 ppm): 36 chemical-shift based assignments, quality = 0.645, support = 4.67, residual support = 85.8: O T HB ILE 79 - HG12 ILE 79 2.778% * 69.1906% (0.86 10.0 10.00 5.47 111.77) = 69.191% kept T HB ILE 79 - HG13 ILE 9 2.778% * 18.1072% (0.23 1.0 10.00 2.19 14.10) = 18.107% kept T HB ILE 79 - HG2 ARG+ 78 2.778% * 6.6170% (0.08 1.0 10.00 4.84 60.14) = 6.617% kept O T HB ILE 9 - HG13 ILE 9 2.778% * 3.9956% (0.05 10.0 10.00 4.33 49.38) = 3.996% kept QB MET 18 - HG13 ILE 9 2.778% * 0.8742% (0.25 1.0 1.00 0.88 10.99) = 0.874% T HB ILE 9 - HG2 ARG+ 78 2.778% * 0.3438% (0.02 1.0 10.00 0.47 1.31) = 0.344% T HB ILE 9 - HG12 ILE 79 2.778% * 0.1527% (0.19 1.0 10.00 0.02 14.10) = 0.153% HB VAL 97 - HG12 ILE 79 2.778% * 0.0770% (0.96 1.0 1.00 0.02 0.02) = 0.077% QG MET 96 - HG12 ILE 79 2.778% * 0.0756% (0.94 1.0 1.00 0.02 0.02) = 0.076% QB MET 18 - HG12 ILE 79 2.778% * 0.0756% (0.94 1.0 1.00 0.02 0.14) = 0.076% HB VAL 114 - HG12 ILE 79 2.778% * 0.0730% (0.91 1.0 1.00 0.02 0.02) = 0.073% QB LYS+ 99 - HG12 ILE 79 2.778% * 0.0692% (0.86 1.0 1.00 0.02 0.02) = 0.069% HG3 GLN 49 - HG12 ILE 79 2.778% * 0.0669% (0.83 1.0 1.00 0.02 1.56) = 0.067% HG3 GLU- 60 - HG12 ILE 79 2.778% * 0.0437% (0.54 1.0 1.00 0.02 0.02) = 0.044% HG3 MET 46 - HG12 ILE 79 2.778% * 0.0290% (0.36 1.0 1.00 0.02 1.75) = 0.029% HB3 LYS+ 34 - HG12 ILE 79 2.778% * 0.0238% (0.30 1.0 1.00 0.02 0.02) = 0.024% HB VAL 97 - HG13 ILE 9 2.778% * 0.0201% (0.25 1.0 1.00 0.02 0.02) = 0.020% QG MET 96 - HG13 ILE 9 2.778% * 0.0198% (0.25 1.0 1.00 0.02 0.02) = 0.020% HB VAL 114 - HG13 ILE 9 2.778% * 0.0191% (0.24 1.0 1.00 0.02 0.02) = 0.019% QB LYS+ 99 - HG13 ILE 9 2.778% * 0.0181% (0.23 1.0 1.00 0.02 0.02) = 0.018% HG3 GLN 49 - HG13 ILE 9 2.778% * 0.0175% (0.22 1.0 1.00 0.02 0.02) = 0.018% HG3 GLU- 60 - HG13 ILE 9 2.778% * 0.0114% (0.14 1.0 1.00 0.02 0.52) = 0.011% HB2 GLN 56 - HG12 ILE 79 2.778% * 0.0104% (0.13 1.0 1.00 0.02 0.02) = 0.010% HG3 MET 46 - HG13 ILE 9 2.778% * 0.0076% (0.09 1.0 1.00 0.02 2.95) = 0.008% HB VAL 97 - HG2 ARG+ 78 2.778% * 0.0074% (0.09 1.0 1.00 0.02 0.02) = 0.007% QB MET 18 - HG2 ARG+ 78 2.778% * 0.0072% (0.09 1.0 1.00 0.02 0.02) = 0.007% QG MET 96 - HG2 ARG+ 78 2.778% * 0.0072% (0.09 1.0 1.00 0.02 0.02) = 0.007% HB VAL 114 - HG2 ARG+ 78 2.778% * 0.0070% (0.09 1.0 1.00 0.02 0.02) = 0.007% QB LYS+ 99 - HG2 ARG+ 78 2.778% * 0.0066% (0.08 1.0 1.00 0.02 0.02) = 0.007% HG3 GLN 49 - HG2 ARG+ 78 2.778% * 0.0064% (0.08 1.0 1.00 0.02 0.02) = 0.006% HB3 LYS+ 34 - HG13 ILE 9 2.778% * 0.0062% (0.08 1.0 1.00 0.02 0.02) = 0.006% HG3 GLU- 60 - HG2 ARG+ 78 2.778% * 0.0042% (0.05 1.0 1.00 0.02 3.50) = 0.004% HG3 MET 46 - HG2 ARG+ 78 2.778% * 0.0028% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB2 GLN 56 - HG13 ILE 9 2.778% * 0.0027% (0.03 1.0 1.00 0.02 0.02) = 0.003% HB3 LYS+ 34 - HG2 ARG+ 78 2.778% * 0.0023% (0.03 1.0 1.00 0.02 0.02) = 0.002% HB2 GLN 56 - HG2 ARG+ 78 2.778% * 0.0010% (0.01 1.0 1.00 0.02 0.02) = 0.001% Peak 2584 (0.84, 1.47, 27.95 ppm): 33 chemical-shift based assignments, quality = 0.631, support = 3.71, residual support = 83.6: O QG2 ILE 79 - HG12 ILE 79 3.030% * 58.6195% (0.83 10.0 4.52 111.77) = 58.619% kept O QG2 ILE 9 - HG13 ILE 9 3.030% * 17.6853% (0.25 10.0 3.25 49.38) = 17.685% kept O QD1 ILE 9 - HG13 ILE 9 3.030% * 17.3351% (0.25 10.0 2.51 49.38) = 17.335% kept QG2 ILE 9 - HG12 ILE 79 3.030% * 3.0856% (0.96 1.0 0.91 14.10) = 3.086% kept QD1 ILE 9 - HG12 ILE 79 3.030% * 2.7107% (0.94 1.0 0.82 14.10) = 2.711% kept QG2 VAL 39 - HG12 ILE 79 3.030% * 0.0674% (0.96 1.0 0.02 0.02) = 0.067% QG1 VAL 84 - HG12 ILE 79 3.030% * 0.0674% (0.96 1.0 0.02 0.02) = 0.067% QG2 VAL 84 - HG12 ILE 79 3.030% * 0.0606% (0.86 1.0 0.02 0.02) = 0.061% QD1 LEU 68 - HG12 ILE 79 3.030% * 0.0541% (0.77 1.0 0.02 0.02) = 0.054% QD2 LEU 37 - HG12 ILE 79 3.030% * 0.0491% (0.70 1.0 0.02 0.02) = 0.049% HG LEU 71 - HG12 ILE 79 3.030% * 0.0491% (0.70 1.0 0.02 0.29) = 0.049% QD1 LEU 50 - HG12 ILE 79 3.030% * 0.0278% (0.40 1.0 0.02 0.24) = 0.028% QG1 VAL 84 - HG13 ILE 9 3.030% * 0.0176% (0.25 1.0 0.02 0.02) = 0.018% QG2 VAL 39 - HG13 ILE 9 3.030% * 0.0176% (0.25 1.0 0.02 0.02) = 0.018% QG2 VAL 84 - HG13 ILE 9 3.030% * 0.0159% (0.23 1.0 0.02 0.02) = 0.016% QG2 ILE 79 - HG13 ILE 9 3.030% * 0.0153% (0.22 1.0 0.02 14.10) = 0.015% QD1 LEU 7 - HG12 ILE 79 3.030% * 0.0150% (0.21 1.0 0.02 0.16) = 0.015% QD1 LEU 68 - HG13 ILE 9 3.030% * 0.0142% (0.20 1.0 0.02 0.02) = 0.014% QD2 LEU 37 - HG13 ILE 9 3.030% * 0.0128% (0.18 1.0 0.02 0.02) = 0.013% HG LEU 71 - HG13 ILE 9 3.030% * 0.0128% (0.18 1.0 0.02 0.18) = 0.013% QD1 LEU 50 - HG13 ILE 9 3.030% * 0.0073% (0.10 1.0 0.02 0.82) = 0.007% QG2 ILE 9 - HG2 ARG+ 78 3.030% * 0.0065% (0.09 1.0 0.02 1.31) = 0.006% QG2 VAL 39 - HG2 ARG+ 78 3.030% * 0.0064% (0.09 1.0 0.02 0.02) = 0.006% QG1 VAL 84 - HG2 ARG+ 78 3.030% * 0.0064% (0.09 1.0 0.02 0.02) = 0.006% QD1 ILE 9 - HG2 ARG+ 78 3.030% * 0.0063% (0.09 1.0 0.02 1.31) = 0.006% QG2 VAL 84 - HG2 ARG+ 78 3.030% * 0.0058% (0.08 1.0 0.02 0.02) = 0.006% QG2 ILE 79 - HG2 ARG+ 78 3.030% * 0.0056% (0.08 1.0 0.02 60.14) = 0.006% QD1 LEU 68 - HG2 ARG+ 78 3.030% * 0.0052% (0.07 1.0 0.02 0.02) = 0.005% HG LEU 71 - HG2 ARG+ 78 3.030% * 0.0047% (0.07 1.0 0.02 1.06) = 0.005% QD2 LEU 37 - HG2 ARG+ 78 3.030% * 0.0047% (0.07 1.0 0.02 0.02) = 0.005% QD1 LEU 7 - HG13 ILE 9 3.030% * 0.0039% (0.06 1.0 0.02 0.45) = 0.004% QD1 LEU 50 - HG2 ARG+ 78 3.030% * 0.0027% (0.04 1.0 0.02 0.02) = 0.003% QD1 LEU 7 - HG2 ARG+ 78 3.030% * 0.0014% (0.02 1.0 0.02 0.67) = 0.001% Peak 2585 (0.72, 1.47, 27.95 ppm): 24 chemical-shift based assignments, quality = 0.717, support = 3.93, residual support = 99.6: O QD1 ILE 79 - HG12 ILE 79 4.167% * 88.1763% (0.73 10.0 4.34 111.77) = 88.176% kept QG2 VAL 4 - HG12 ILE 79 4.167% * 3.8055% (0.73 1.0 0.86 0.59) = 3.805% kept QG2 VAL 73 - HG12 ILE 79 4.167% * 3.0760% (0.70 1.0 0.73 4.94) = 3.076% kept QG1 VAL 4 - HG12 ILE 79 4.167% * 2.2591% (0.80 1.0 0.47 0.59) = 2.259% kept QD1 ILE 79 - HG2 ARG+ 78 4.167% * 1.3577% (0.07 1.0 3.22 60.14) = 1.358% kept QD1 LEU 57 - HG12 ILE 79 4.167% * 0.8967% (0.73 1.0 0.20 0.02) = 0.897% QG1 VAL 82 - HG12 ILE 79 4.167% * 0.1477% (0.30 1.0 0.08 0.02) = 0.148% QD2 LEU 35 - HG12 ILE 79 4.167% * 0.0474% (0.40 1.0 0.02 0.02) = 0.047% QG2 ILE 48 - HG12 ILE 79 4.167% * 0.0394% (0.33 1.0 0.02 0.02) = 0.039% QG1 VAL 4 - HG13 ILE 9 4.167% * 0.0252% (0.21 1.0 0.02 0.02) = 0.025% QD1 LEU 57 - HG13 ILE 9 4.167% * 0.0231% (0.19 1.0 0.02 0.02) = 0.023% QD1 ILE 79 - HG13 ILE 9 4.167% * 0.0231% (0.19 1.0 0.02 14.10) = 0.023% QG2 VAL 4 - HG13 ILE 9 4.167% * 0.0231% (0.19 1.0 0.02 0.02) = 0.023% QG2 VAL 73 - HG13 ILE 9 4.167% * 0.0219% (0.18 1.0 0.02 0.02) = 0.022% QD2 LEU 35 - HG13 ILE 9 4.167% * 0.0124% (0.10 1.0 0.02 0.02) = 0.012% QG2 ILE 48 - HG13 ILE 9 4.167% * 0.0103% (0.09 1.0 0.02 0.02) = 0.010% QG1 VAL 82 - HG13 ILE 9 4.167% * 0.0093% (0.08 1.0 0.02 0.15) = 0.009% QG1 VAL 4 - HG2 ARG+ 78 4.167% * 0.0092% (0.08 1.0 0.02 0.02) = 0.009% QD1 LEU 57 - HG2 ARG+ 78 4.167% * 0.0084% (0.07 1.0 0.02 0.02) = 0.008% QG2 VAL 4 - HG2 ARG+ 78 4.167% * 0.0084% (0.07 1.0 0.02 0.02) = 0.008% QG2 VAL 73 - HG2 ARG+ 78 4.167% * 0.0080% (0.07 1.0 0.02 15.90) = 0.008% QD2 LEU 35 - HG2 ARG+ 78 4.167% * 0.0045% (0.04 1.0 0.02 0.02) = 0.005% QG2 ILE 48 - HG2 ARG+ 78 4.167% * 0.0038% (0.03 1.0 0.02 0.02) = 0.004% QG1 VAL 82 - HG2 ARG+ 78 4.167% * 0.0034% (0.03 1.0 0.02 0.02) = 0.003% Peak 2586 (4.86, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2587 (5.21, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2588 (4.87, 1.28, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.465, support = 6.03, residual support = 111.1: O T HA ILE 79 - HG13 ILE 79 10.000% * 99.4218% (0.47 10.0 10.00 6.07 111.77) = 99.422% kept HA ASP- 83 - HG13 ILE 79 10.000% * 0.1971% (0.93 1.0 1.00 0.02 0.02) = 0.197% HA ASP- 54 - HG13 ILE 79 10.000% * 0.1403% (0.66 1.0 1.00 0.02 0.02) = 0.140% T HA ILE 79 - HG LEU 50 10.000% * 0.0999% (0.05 1.0 10.00 0.02 0.24) = 0.100% HA GLU- 60 - HG13 ILE 79 10.000% * 0.0568% (0.27 1.0 1.00 0.02 0.02) = 0.057% HA THR 10 - HG13 ILE 79 10.000% * 0.0404% (0.19 1.0 1.00 0.02 31.26) = 0.040% HA ASP- 83 - HG LEU 50 10.000% * 0.0198% (0.09 1.0 1.00 0.02 0.02) = 0.020% HA ASP- 54 - HG LEU 50 10.000% * 0.0141% (0.07 1.0 1.00 0.02 0.02) = 0.014% HA GLU- 60 - HG LEU 50 10.000% * 0.0057% (0.03 1.0 1.00 0.02 3.25) = 0.006% HA THR 10 - HG LEU 50 10.000% * 0.0041% (0.02 1.0 1.00 0.02 1.85) = 0.004% Peak 2589 (4.86, 1.47, 27.95 ppm): 12 chemical-shift based assignments, quality = 0.613, support = 4.78, residual support = 94.8: O T HA ILE 79 - HG12 ILE 79 8.333% * 78.4084% (0.73 10.0 10.00 5.47 111.77) = 78.408% kept T HA ILE 79 - HG13 ILE 9 8.333% * 8.8765% (0.19 1.0 10.00 0.87 14.10) = 8.876% kept T HA ILE 79 - HG2 ARG+ 78 8.333% * 7.4985% (0.07 1.0 10.00 4.20 60.14) = 7.499% kept HA THR 10 - HG12 ILE 79 8.333% * 3.2979% (0.40 1.0 1.00 1.56 31.26) = 3.298% kept HA THR 10 - HG13 ILE 9 8.333% * 1.6496% (0.10 1.0 1.00 2.99 22.69) = 1.650% kept HA ASP- 83 - HG12 ILE 79 8.333% * 0.1006% (0.94 1.0 1.00 0.02 0.02) = 0.101% HA ASP- 54 - HG12 ILE 79 8.333% * 0.0947% (0.89 1.0 1.00 0.02 0.02) = 0.095% HA ASP- 83 - HG13 ILE 9 8.333% * 0.0263% (0.25 1.0 1.00 0.02 0.02) = 0.026% HA ASP- 54 - HG13 ILE 9 8.333% * 0.0248% (0.23 1.0 1.00 0.02 0.02) = 0.025% HA ASP- 83 - HG2 ARG+ 78 8.333% * 0.0096% (0.09 1.0 1.00 0.02 0.02) = 0.010% HA ASP- 54 - HG2 ARG+ 78 8.333% * 0.0091% (0.08 1.0 1.00 0.02 0.02) = 0.009% HA THR 10 - HG2 ARG+ 78 8.333% * 0.0040% (0.04 1.0 1.00 0.02 4.47) = 0.004% Peak 2590 (5.68, 1.47, 27.95 ppm): 3 chemical-shift based assignments, quality = 0.385, support = 4.88, residual support = 50.7: T HA ARG+ 78 - HG12 ILE 79 33.333% * 77.6012% (0.47 1.0 10.00 5.60 60.14) = 77.601% kept T HA ARG+ 78 - HG13 ILE 9 33.333% * 14.9774% (0.12 1.0 10.00 1.48 1.31) = 14.977% kept O T HA ARG+ 78 - HG2 ARG+ 78 33.333% * 7.4214% (0.04 10.0 10.00 4.23 51.51) = 7.421% kept Peak 2591 (9.21, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2592 (8.68, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2593 (9.47, 0.83, 59.02 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2594 (9.21, 2.02, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.238, support = 6.39, residual support = 83.5: O HN ILE 79 - HB ILE 79 25.000% * 69.5866% (0.26 10.0 6.81 111.77) = 69.587% kept HN HIS 80 - HB ILE 79 25.000% * 18.6665% (0.21 1.0 6.70 24.56) = 18.666% kept HN ILE 79 - HB ILE 9 25.000% * 8.2176% (0.16 1.0 3.95 14.10) = 8.218% kept HN HIS 80 - HB ILE 9 25.000% * 3.5292% (0.13 1.0 2.12 0.89) = 3.529% kept Peak 2595 (9.47, 2.02, 39.28 ppm): 4 chemical-shift based assignments, quality = 0.777, support = 4.68, residual support = 27.2: HN THR 10 - HB ILE 79 25.000% * 60.2889% (0.93 4.76 31.26) = 60.289% kept HN THR 10 - HB ILE 9 25.000% * 36.8606% (0.56 4.87 22.69) = 36.861% kept HN LYS+ 58 - HB ILE 79 25.000% * 1.5743% (0.42 0.28 0.02) = 1.574% kept HN LYS+ 58 - HB ILE 9 25.000% * 1.2762% (0.25 0.37 0.02) = 1.276% kept Peak 2597 (6.93, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2598 (9.21, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2599 (9.77, 0.71, 53.84 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2600 (9.21, 1.28, 27.95 ppm): 2 chemical-shift based assignments, quality = 0.506, support = 6.42, residual support = 111.7: HN ILE 79 - HG13 ILE 79 50.000% * 99.9687% (0.51 6.42 111.77) = 99.969% kept HN ILE 79 - HG LEU 50 50.000% * 0.0313% (0.05 0.02 0.24) = 0.031% Peak 2601 (8.68, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.684, support = 5.8, residual support = 44.1: O HN ALA 81 - HA HIS 80 33.333% * 95.1488% (0.68 10.0 6.05 46.30) = 95.149% kept HN SER 67 - HA HIS 80 33.333% * 4.8266% (0.85 1.0 0.80 0.58) = 4.827% kept HN VAL 84 - HA HIS 80 33.333% * 0.0246% (0.17 1.0 0.02 1.84) = 0.025% Peak 2602 (9.23, 5.63, 54.16 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 5.89, residual support = 91.3: O HN HIS 80 - HA HIS 80 33.333% * 99.8765% (0.64 10.0 5.89 91.38) = 99.877% kept HN ASP- 6 - HA HIS 80 33.333% * 0.0669% (0.43 1.0 0.02 0.02) = 0.067% HN GLY 76 - HA HIS 80 33.333% * 0.0565% (0.36 1.0 0.02 0.02) = 0.057% Peak 2603 (9.46, 5.63, 54.16 ppm): 2 chemical-shift based assignments, quality = 0.832, support = 4.25, residual support = 16.4: HN THR 10 - HA HIS 80 50.000% * 99.5225% (0.84 4.27 16.44) = 99.523% kept HN LYS+ 58 - HA HIS 80 50.000% * 0.4775% (0.20 0.09 1.92) = 0.477% Peak 2605 (6.99, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.735, support = 4.27, residual support = 70.4: O T HD2 HIS 80 - HB2 HIS 80 50.000% * 74.3962% (0.88 10.0 10.00 4.87 91.38) = 74.396% kept T QE PHE 51 - HB2 HIS 80 50.000% * 25.6038% (0.30 1.0 10.00 2.54 9.29) = 25.604% kept Peak 2606 (6.70, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.216, support = 2.41, residual support = 8.83: T QD PHE 51 - HB2 HIS 80 50.000% * 92.5190% (0.20 10.00 2.54 9.29) = 92.519% kept QD TYR 5 - HB2 HIS 80 50.000% * 7.4810% (0.43 1.00 0.74 3.18) = 7.481% kept Peak 2607 (6.69, 2.60, 35.07 ppm): 1 chemical-shift based assignment, quality = 0.227, support = 0.705, residual support = 3.18: T QD TYR 5 - HB3 HIS 80 100.000% *100.0000% (0.23 10.00 0.71 3.18) = 100.000% kept Peak 2608 (7.00, 2.60, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.681, support = 3.03, residual support = 41.7: T QE PHE 51 - HB3 HIS 80 50.000% * 60.5077% (0.79 1.0 10.00 2.13 9.29) = 60.508% kept O T HD2 HIS 80 - HB3 HIS 80 50.000% * 39.4923% (0.51 10.0 10.00 4.42 91.38) = 39.492% kept Peak 2609 (9.23, 2.60, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.659, support = 5.62, residual support = 91.3: O HN HIS 80 - HB3 HIS 80 33.333% * 99.8765% (0.66 10.0 5.62 91.38) = 99.877% kept HN ASP- 6 - HB3 HIS 80 33.333% * 0.0669% (0.44 1.0 0.02 0.02) = 0.067% HN GLY 76 - HB3 HIS 80 33.333% * 0.0565% (0.37 1.0 0.02 0.02) = 0.057% Peak 2610 (9.38, 2.60, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.788, support = 5.17, residual support = 61.8: HN GLN 49 - HB3 HIS 80 50.000% * 99.9220% (0.79 5.17 61.80) = 99.922% kept HN ASN 29 - HB3 HIS 80 50.000% * 0.0780% (0.16 0.02 0.02) = 0.078% Peak 2612 (9.23, 3.31, 35.07 ppm): 3 chemical-shift based assignments, quality = 0.646, support = 6.15, residual support = 91.3: O HN HIS 80 - HB2 HIS 80 33.333% * 99.8765% (0.65 10.0 6.15 91.38) = 99.877% kept HN ASP- 6 - HB2 HIS 80 33.333% * 0.0669% (0.43 1.0 0.02 0.02) = 0.067% HN GLY 76 - HB2 HIS 80 33.333% * 0.0565% (0.37 1.0 0.02 0.02) = 0.057% Peak 2613 (9.38, 3.31, 35.07 ppm): 2 chemical-shift based assignments, quality = 0.773, support = 5.59, residual support = 61.8: HN GLN 49 - HB2 HIS 80 50.000% * 99.9279% (0.77 5.60 61.80) = 99.928% kept HN ASN 29 - HB2 HIS 80 50.000% * 0.0721% (0.16 0.02 0.02) = 0.072% Peak 2614 (2.25, 2.60, 35.07 ppm): 7 chemical-shift based assignments, quality = 0.575, support = 3.69, residual support = 38.4: HB2 GLN 49 - HB3 HIS 80 14.286% * 56.0472% (0.66 5.00 61.80) = 56.047% kept HB3 TYR 22 - HB3 HIS 80 14.286% * 20.6788% (0.48 2.55 1.61) = 20.679% kept HB VAL 84 - HB3 HIS 80 14.286% * 15.7498% (0.55 1.68 1.84) = 15.750% kept HG2 GLN 49 - HB3 HIS 80 14.286% * 5.1550% (0.18 1.69 61.80) = 5.155% kept HG2 MET 46 - HB3 HIS 80 14.286% * 1.1283% (0.66 0.10 0.02) = 1.128% kept HG2 GLU- 19 - HB3 HIS 80 14.286% * 1.0786% (0.23 0.28 0.02) = 1.079% kept QG GLU- 94 - HB3 HIS 80 14.286% * 0.1624% (0.48 0.02 0.02) = 0.162% Peak 2615 (1.59, 2.60, 35.07 ppm): 11 chemical-shift based assignments, quality = 0.793, support = 2.95, residual support = 28.3: HB3 GLN 49 - HB3 HIS 80 9.091% * 35.8325% (0.91 3.36 61.80) = 35.832% kept QG2 THR 10 - HB3 HIS 80 9.091% * 32.9929% (0.68 4.14 16.44) = 32.993% kept HB3 LYS+ 58 - HB3 HIS 80 9.091% * 13.9744% (0.77 1.55 1.92) = 13.974% kept QD LYS+ 66 - HB3 HIS 80 9.091% * 12.9473% (0.90 1.22 2.90) = 12.947% kept QD LYS+ 58 - HB3 HIS 80 9.091% * 2.0090% (0.55 0.31 1.92) = 2.009% kept HG2 ARG+ 47 - HB3 HIS 80 9.091% * 1.5012% (0.59 0.22 0.02) = 1.501% kept HB3 LEU 37 - HB3 HIS 80 9.091% * 0.1783% (0.76 0.02 0.02) = 0.178% HB2 LEU 57 - HB3 HIS 80 9.091% * 0.1710% (0.73 0.02 1.76) = 0.171% QB ARG+ 115 - HB3 HIS 80 9.091% * 0.1550% (0.66 0.02 0.02) = 0.155% HB VAL 73 - HB3 HIS 80 9.091% * 0.1506% (0.14 0.09 1.34) = 0.151% HG3 LYS+ 34 - HB3 HIS 80 9.091% * 0.0878% (0.37 0.02 0.02) = 0.088% Peak 2616 (2.59, 3.31, 35.07 ppm): 8 chemical-shift based assignments, quality = 0.868, support = 3.77, residual support = 86.1: O T HB3 HIS 80 - HB2 HIS 80 12.500% * 94.1001% (0.87 10.0 10.00 3.96 91.38) = 94.100% kept HB3 ASP- 75 - HB2 HIS 80 12.500% * 3.1427% (0.77 1.0 1.00 0.75 0.12) = 3.143% kept HB3 TYR 5 - HB2 HIS 80 12.500% * 2.4401% (0.87 1.0 1.00 0.52 3.18) = 2.440% kept HB3 ASP- 93 - HB2 HIS 80 12.500% * 0.0958% (0.89 1.0 1.00 0.02 0.02) = 0.096% HB3 ASP- 6 - HB2 HIS 80 12.500% * 0.0582% (0.54 1.0 1.00 0.02 0.02) = 0.058% QG MET 18 - HB2 HIS 80 12.500% * 0.0582% (0.54 1.0 1.00 0.02 0.02) = 0.058% QE LYS+ 99 - HB2 HIS 80 12.500% * 0.0544% (0.50 1.0 1.00 0.02 0.02) = 0.054% QB ASN 29 - HB2 HIS 80 12.500% * 0.0505% (0.47 1.0 1.00 0.02 0.02) = 0.051% Peak 2617 (2.25, 3.31, 35.07 ppm): 6 chemical-shift based assignments, quality = 0.817, support = 4.58, residual support = 53.0: T HB2 GLN 49 - HB2 HIS 80 16.667% * 85.3352% (0.84 10.00 5.10 61.80) = 85.335% kept HB VAL 84 - HB2 HIS 80 16.667% * 6.8819% (0.77 1.00 1.76 1.84) = 6.882% kept HB3 TYR 22 - HB2 HIS 80 16.667% * 6.2072% (0.71 1.00 1.72 1.61) = 6.207% kept HG2 MET 46 - HB2 HIS 80 16.667% * 0.8750% (0.40 1.00 0.43 0.02) = 0.875% HG2 GLU- 19 - HB2 HIS 80 16.667% * 0.6757% (0.43 1.00 0.31 0.02) = 0.676% QG GLU- 94 - HB2 HIS 80 16.667% * 0.0251% (0.25 1.00 0.02 0.02) = 0.025% Peak 2618 (1.60, 3.31, 35.07 ppm): 13 chemical-shift based assignments, quality = 0.789, support = 3.22, residual support = 48.7: T HB3 GLN 49 - HB2 HIS 80 7.692% * 75.2927% (0.82 10.00 3.46 61.80) = 75.293% kept QG2 THR 10 - HB2 HIS 80 7.692% * 11.3228% (0.65 1.00 3.81 16.44) = 11.323% kept HB3 LYS+ 58 - HB2 HIS 80 7.692% * 5.9830% (0.78 1.00 1.67 1.92) = 5.983% kept QD LYS+ 66 - HB2 HIS 80 7.692% * 5.2032% (0.84 1.00 1.35 2.90) = 5.203% kept HB2 LEU 57 - HB2 HIS 80 7.692% * 1.0608% (0.47 1.00 0.49 1.76) = 1.061% kept HB VAL 73 - HB2 HIS 80 7.692% * 0.4574% (0.30 1.00 0.33 1.34) = 0.457% QD LYS+ 58 - HB2 HIS 80 7.692% * 0.3867% (0.30 1.00 0.28 1.92) = 0.387% HG2 ARG+ 47 - HB2 HIS 80 7.692% * 0.1310% (0.33 1.00 0.09 0.02) = 0.131% HB3 LEU 37 - HB2 HIS 80 7.692% * 0.0808% (0.88 1.00 0.02 0.02) = 0.081% QB ARG+ 115 - HB2 HIS 80 7.692% * 0.0366% (0.40 1.00 0.02 0.02) = 0.037% HG3 LYS+ 34 - HB2 HIS 80 7.692% * 0.0161% (0.18 1.00 0.02 0.02) = 0.016% HD3 LYS+ 34 - HB2 HIS 80 7.692% * 0.0161% (0.18 1.00 0.02 0.02) = 0.016% HG2 LYS+ 34 - HB2 HIS 80 7.692% * 0.0126% (0.14 1.00 0.02 0.02) = 0.013% Peak 2619 (4.84, 3.31, 35.07 ppm): 5 chemical-shift based assignments, quality = 0.737, support = 3.52, residual support = 20.2: HA ILE 79 - HB2 HIS 80 20.000% * 58.8234% (0.68 4.94 24.56) = 58.823% kept HA THR 10 - HB2 HIS 80 20.000% * 26.1741% (0.88 1.70 16.44) = 26.174% kept HA ASN 12 - HB2 HIS 80 20.000% * 14.7484% (0.71 1.18 10.03) = 14.748% kept HA ASP- 54 - HB2 HIS 80 20.000% * 0.1764% (0.50 0.02 0.02) = 0.176% HA ASP- 83 - HB2 HIS 80 20.000% * 0.0777% (0.22 0.02 0.02) = 0.078% Peak 2620 (3.31, 2.60, 35.07 ppm): 4 chemical-shift based assignments, quality = 0.886, support = 3.94, residual support = 90.8: O T HB2 HIS 80 - HB3 HIS 80 25.000% * 99.3778% (0.89 10.0 10.00 3.96 91.38) = 99.378% kept HD2 ARG+ 74 - HB3 HIS 80 25.000% * 0.3710% (0.73 1.0 1.00 0.09 0.10) = 0.371% T HA ARG+ 74 - HB3 HIS 80 25.000% * 0.1776% (0.16 1.0 10.00 0.02 0.10) = 0.178% QB TYR 77 - HB3 HIS 80 25.000% * 0.0736% (0.66 1.0 1.00 0.02 0.02) = 0.074% Peak 2621 (4.94, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.591, support = 2.54, residual support = 2.88: HA ILE 48 - HA ALA 81 33.333% * 79.1387% (0.57 3.04 3.60) = 79.139% kept HA GLU- 19 - HA ALA 81 33.333% * 20.6167% (0.68 0.66 0.15) = 20.617% kept HA ASP- 6 - HA ALA 81 33.333% * 0.2446% (0.27 0.02 0.02) = 0.245% Peak 2622 (1.82, 5.24, 50.28 ppm): 10 chemical-shift based assignments, quality = 0.547, support = 1.32, residual support = 2.32: T HB2 LEU 50 - HA ALA 81 10.000% * 73.6444% (0.57 10.00 1.32 1.84) = 73.644% kept HB3 MET 46 - HA ALA 81 10.000% * 8.7659% (0.70 1.00 1.27 0.21) = 8.766% kept HG2 LYS+ 32 - HA ALA 81 10.000% * 5.0554% (0.65 1.00 0.79 0.14) = 5.055% kept QG2 THR 10 - HA ALA 81 10.000% * 3.6111% (0.14 1.00 2.68 20.14) = 3.611% kept HB VAL 82 - HA ALA 81 10.000% * 3.0897% (0.16 1.00 2.03 6.77) = 3.090% kept HB2 LEU 35 - HA ALA 81 10.000% * 2.4803% (0.78 1.00 0.33 0.02) = 2.480% kept HB3 LYS+ 58 - HA ALA 81 10.000% * 2.2358% (0.20 1.00 1.12 0.13) = 2.236% kept QB LYS+ 32 - HA ALA 81 10.000% * 0.9380% (0.16 1.00 0.62 0.14) = 0.938% HG LEU 35 - HA ALA 81 10.000% * 0.1524% (0.78 1.00 0.02 0.02) = 0.152% HG3 PRO 17 - HA ALA 81 10.000% * 0.0269% (0.14 1.00 0.02 0.02) = 0.027% Peak 2623 (0.83, 5.24, 50.28 ppm): 10 chemical-shift based assignments, quality = 0.644, support = 1.36, residual support = 2.46: QG2 VAL 84 - HA ALA 81 10.000% * 25.8437% (0.76 1.59 2.30) = 25.844% kept QG1 VAL 84 - HA ALA 81 10.000% * 23.6489% (0.57 1.93 2.30) = 23.649% kept QG2 ILE 9 - HA ALA 81 10.000% * 16.7138% (0.60 1.30 2.12) = 16.714% kept QG2 ILE 79 - HA ALA 81 10.000% * 15.6670% (0.77 0.95 4.82) = 15.667% kept QD1 ILE 9 - HA ALA 81 10.000% * 9.8643% (0.51 0.91 2.12) = 9.864% kept QG2 VAL 39 - HA ALA 81 10.000% * 6.8650% (0.63 0.51 0.02) = 6.865% kept QD1 LEU 68 - HA ALA 81 10.000% * 0.8190% (0.29 0.13 0.02) = 0.819% HG LEU 71 - HA ALA 81 10.000% * 0.3360% (0.78 0.02 0.02) = 0.336% QD2 LEU 61 - HA ALA 81 10.000% * 0.1385% (0.32 0.02 0.02) = 0.138% QD2 LEU 37 - HA ALA 81 10.000% * 0.1039% (0.24 0.02 0.02) = 0.104% Peak 2624 (0.66, 5.24, 50.28 ppm): 2 chemical-shift based assignments, quality = 0.691, support = 1.78, residual support = 2.94: QD1 ILE 48 - HA ALA 81 50.000% * 58.2812% (0.65 2.10 3.60) = 58.281% kept QD1 LEU 31 - HA ALA 81 50.000% * 41.7188% (0.74 1.33 2.01) = 41.719% kept Peak 2625 (0.83, 4.30, 59.99 ppm): 10 chemical-shift based assignments, quality = 0.696, support = 1.5, residual support = 2.47: QG2 VAL 39 - HA VAL 82 10.000% * 29.0583% (0.67 2.19 0.79) = 29.058% kept QG1 VAL 84 - HA VAL 82 10.000% * 22.4813% (0.61 1.87 5.09) = 22.481% kept QG2 VAL 84 - HA VAL 82 10.000% * 20.9667% (0.81 1.31 5.09) = 20.967% kept QG2 ILE 9 - HA VAL 82 10.000% * 10.1435% (0.64 0.80 0.15) = 10.144% kept HG LEU 71 - HA VAL 82 10.000% * 9.6522% (0.84 0.58 0.02) = 9.652% kept QD1 ILE 9 - HA VAL 82 10.000% * 5.5617% (0.55 0.52 0.15) = 5.562% kept QG2 ILE 79 - HA VAL 82 10.000% * 1.7731% (0.83 0.11 0.02) = 1.773% kept QD2 LEU 61 - HA VAL 82 10.000% * 0.1363% (0.35 0.02 0.02) = 0.136% QD1 LEU 68 - HA VAL 82 10.000% * 0.1245% (0.32 0.02 0.02) = 0.124% QD2 LEU 37 - HA VAL 82 10.000% * 0.1024% (0.26 0.02 0.02) = 0.102% Peak 2626 (0.68, 4.30, 59.99 ppm): 8 chemical-shift based assignments, quality = 0.536, support = 3.05, residual support = 15.9: O QG1 VAL 82 - HA VAL 82 12.500% * 97.8317% (0.55 10.0 3.11 16.26) = 97.832% kept QG2 VAL 73 - HA VAL 82 12.500% * 1.4140% (0.21 1.0 0.75 0.10) = 1.414% kept QD1 LEU 57 - HA VAL 82 12.500% * 0.5994% (0.19 1.0 0.36 0.25) = 0.599% QD1 LEU 31 - HA VAL 82 12.500% * 0.0377% (0.21 1.0 0.02 0.13) = 0.038% QG2 VAL 4 - HA VAL 82 12.500% * 0.0337% (0.19 1.0 0.02 0.02) = 0.034% QD1 ILE 79 - HA VAL 82 12.500% * 0.0337% (0.19 1.0 0.02 0.02) = 0.034% QG1 VAL 4 - HA VAL 82 12.500% * 0.0265% (0.15 1.0 0.02 0.02) = 0.026% QD1 ILE 48 - HA VAL 82 12.500% * 0.0233% (0.13 1.0 0.02 4.22) = 0.023% Peak 2627 (0.84, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2628 (0.68, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2629 (5.23, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2630 (2.22, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2631 (2.83, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2632 (5.22, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2633 (8.61, 5.24, 50.28 ppm): 5 chemical-shift based assignments, quality = 0.591, support = 2.14, residual support = 6.68: O HN VAL 82 - HA ALA 81 20.000% * 98.6947% (0.60 10.0 2.17 6.77) = 98.695% kept HN GLU- 19 - HA ALA 81 20.000% * 0.9320% (0.32 1.0 0.35 0.15) = 0.932% HN LEU 61 - HA ALA 81 20.000% * 0.1266% (0.77 1.0 0.02 0.02) = 0.127% HN MET 1 - HA ALA 81 20.000% * 0.1246% (0.76 1.0 0.02 0.02) = 0.125% HN LEU 57 - HA ALA 81 20.000% * 0.1222% (0.74 1.0 0.02 0.02) = 0.122% Peak 2634 (8.66, 5.24, 50.28 ppm): 3 chemical-shift based assignments, quality = 0.546, support = 0.804, residual support = 1.54: HN VAL 84 - HA ALA 81 33.333% * 62.0084% (0.68 0.92 2.30) = 62.008% kept HN THR 85 - HA ALA 81 33.333% * 23.2327% (0.38 0.61 0.14) = 23.233% kept HN SER 67 - HA ALA 81 33.333% * 14.7589% (0.24 0.62 0.54) = 14.759% kept Peak 2635 (9.06, 5.24, 50.28 ppm): 1 chemical-shift based assignment, quality = 0.777, support = 2.34, residual support = 4.16: HN ARG+ 47 - HA ALA 81 100.000% *100.0000% (0.78 2.34 4.16) = 100.000% kept Peak 2636 (9.37, 5.24, 50.28 ppm): 2 chemical-shift based assignments, quality = 0.568, support = 4.63, residual support = 8.75: HN GLN 49 - HA ALA 81 50.000% * 99.8350% (0.57 4.63 8.77) = 99.835% kept HN ASN 29 - HA ALA 81 50.000% * 0.1650% (0.22 0.02 0.02) = 0.165% Peak 2637 (8.68, 1.07, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2638 (8.62, 4.30, 59.99 ppm): 5 chemical-shift based assignments, quality = 0.795, support = 3.47, residual support = 16.2: O HN VAL 82 - HA VAL 82 20.000% * 99.6883% (0.80 10.0 3.48 16.26) = 99.688% kept HN MET 1 - HA VAL 82 20.000% * 0.1045% (0.84 1.0 0.02 0.02) = 0.104% HN LEU 61 - HA VAL 82 20.000% * 0.1033% (0.83 1.0 0.02 0.02) = 0.103% HN LEU 57 - HA VAL 82 20.000% * 0.0805% (0.64 1.0 0.02 0.25) = 0.081% HN GLU- 19 - HA VAL 82 20.000% * 0.0235% (0.19 1.0 0.02 1.12) = 0.023% Peak 2639 (8.33, 4.30, 59.99 ppm): 11 chemical-shift based assignments, quality = 0.718, support = 3.46, residual support = 11.8: O HN ASP- 83 - HA VAL 82 9.091% * 91.8578% (0.73 10.0 3.70 12.87) = 91.858% kept HN GLN 56 - HA VAL 82 9.091% * 3.2823% (0.80 1.0 0.66 0.14) = 3.282% kept HN VAL 39 - HA VAL 82 9.091% * 2.6792% (0.64 1.0 0.66 0.79) = 2.679% kept HN THR 11 - HA VAL 82 9.091% * 1.7100% (0.21 1.0 1.30 0.02) = 1.710% kept HN GLU- 101 - HA VAL 82 9.091% * 0.0919% (0.73 1.0 0.02 0.02) = 0.092% HN ASP- 112 - HA VAL 82 9.091% * 0.0919% (0.73 1.0 0.02 0.02) = 0.092% HN LEU 28 - HA VAL 82 9.091% * 0.0885% (0.70 1.0 0.02 0.02) = 0.088% HN GLU- 3 - HA VAL 82 9.091% * 0.0685% (0.55 1.0 0.02 0.02) = 0.069% HN ASP- 105 - HA VAL 82 9.091% * 0.0557% (0.44 1.0 0.02 0.02) = 0.056% HN ASN 88 - HA VAL 82 9.091% * 0.0557% (0.44 1.0 0.02 0.02) = 0.056% HN MET 102 - HA VAL 82 9.091% * 0.0185% (0.15 1.0 0.02 0.02) = 0.019% Peak 2640 (8.62, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2641 (8.33, 1.85, 35.72 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2642 (8.33, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2643 (8.62, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2644 (6.99, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2645 (7.33, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2646 (4.82, 0.69, 62.58 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2647 (2.87, 2.45, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.684, support = 2.61, residual support = 29.0: O T HB2 ASP- 83 - HB3 ASP- 83 16.667% * 86.9031% (0.76 10.0 10.00 2.81 33.13) = 86.903% kept T HB2 ASP- 83 - HB3 ASP- 54 16.667% * 12.8336% (0.17 1.0 10.00 1.32 1.95) = 12.834% kept T HB2 ASP- 83 - HB3 ASP- 90 16.667% * 0.1821% (0.16 1.0 10.00 0.02 0.02) = 0.182% HB3 TYR 100 - HB3 ASP- 83 16.667% * 0.0567% (0.50 1.0 1.00 0.02 0.02) = 0.057% HB3 TYR 100 - HB3 ASP- 54 16.667% * 0.0127% (0.11 1.0 1.00 0.02 0.02) = 0.013% HB3 TYR 100 - HB3 ASP- 90 16.667% * 0.0119% (0.10 1.0 1.00 0.02 0.02) = 0.012% Peak 2648 (2.45, 2.87, 41.54 ppm): 5 chemical-shift based assignments, quality = 0.656, support = 2.54, residual support = 27.6: O T HB3 ASP- 83 - HB2 ASP- 83 20.000% * 82.4336% (0.75 10.0 10.00 2.81 33.13) = 82.434% kept T HB3 ASP- 54 - HB2 ASP- 83 20.000% * 17.1555% (0.24 1.0 10.00 1.32 1.95) = 17.155% kept T HB3 ASP- 90 - HB2 ASP- 83 20.000% * 0.3770% (0.34 1.0 10.00 0.02 0.02) = 0.377% HG3 MET 26 - HB2 ASP- 83 20.000% * 0.0210% (0.19 1.0 1.00 0.02 0.02) = 0.021% QB ASP- 15 - HB2 ASP- 83 20.000% * 0.0130% (0.12 1.0 1.00 0.02 0.02) = 0.013% Peak 2649 (4.88, 2.45, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.59, support = 2.86, residual support = 32.3: O T HA ASP- 83 - HB3 ASP- 83 8.333% * 90.5964% (0.64 10.0 10.00 3.00 33.13) = 90.596% kept O HA ASP- 54 - HB3 ASP- 54 8.333% * 9.1829% (0.08 10.0 1.00 1.56 24.94) = 9.183% kept HA ASP- 54 - HB3 ASP- 83 8.333% * 0.0528% (0.37 1.0 1.00 0.02 1.95) = 0.053% HA GLU- 60 - HB3 ASP- 83 8.333% * 0.0486% (0.34 1.0 1.00 0.02 0.02) = 0.049% HA ILE 79 - HB3 ASP- 83 8.333% * 0.0335% (0.24 1.0 1.00 0.02 0.02) = 0.033% HA ASP- 83 - HB3 ASP- 54 8.333% * 0.0202% (0.14 1.0 1.00 0.02 1.95) = 0.020% HA ASP- 83 - HB3 ASP- 90 8.333% * 0.0190% (0.13 1.0 1.00 0.02 0.02) = 0.019% HA ASP- 54 - HB3 ASP- 90 8.333% * 0.0111% (0.08 1.0 1.00 0.02 0.02) = 0.011% HA GLU- 60 - HB3 ASP- 54 8.333% * 0.0109% (0.08 1.0 1.00 0.02 0.02) = 0.011% HA GLU- 60 - HB3 ASP- 90 8.333% * 0.0102% (0.07 1.0 1.00 0.02 0.02) = 0.010% HA ILE 79 - HB3 ASP- 54 8.333% * 0.0075% (0.05 1.0 1.00 0.02 0.02) = 0.007% HA ILE 79 - HB3 ASP- 90 8.333% * 0.0070% (0.05 1.0 1.00 0.02 0.02) = 0.007% Peak 2650 (4.86, 2.87, 41.54 ppm): 4 chemical-shift based assignments, quality = 0.744, support = 2.64, residual support = 31.7: O T HA ASP- 83 - HB2 ASP- 83 25.000% * 95.4982% (0.75 10.0 10.00 2.72 33.13) = 95.498% kept HA ASP- 54 - HB2 ASP- 83 25.000% * 4.3873% (0.70 1.0 1.00 0.98 1.95) = 4.387% kept HA ILE 79 - HB2 ASP- 83 25.000% * 0.0745% (0.58 1.0 1.00 0.02 0.02) = 0.074% HA THR 10 - HB2 ASP- 83 25.000% * 0.0401% (0.31 1.0 1.00 0.02 0.02) = 0.040% Peak 2651 (8.34, 2.87, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.749, support = 3.4, residual support = 31.8: O HN ASP- 83 - HB2 ASP- 83 10.000% * 95.8583% (0.76 10.0 3.50 33.13) = 95.858% kept HN GLN 56 - HB2 ASP- 83 10.000% * 3.5576% (0.52 1.0 1.08 0.52) = 3.558% kept HN GLU- 101 - HB2 ASP- 83 10.000% * 0.0959% (0.76 1.0 0.02 0.02) = 0.096% HN ASP- 112 - HB2 ASP- 83 10.000% * 0.0959% (0.76 1.0 0.02 0.02) = 0.096% HN GLU- 3 - HB2 ASP- 83 10.000% * 0.0885% (0.70 1.0 0.02 0.02) = 0.088% HN ASP- 105 - HB2 ASP- 83 10.000% * 0.0801% (0.64 1.0 0.02 0.02) = 0.080% HN ASN 88 - HB2 ASP- 83 10.000% * 0.0801% (0.64 1.0 0.02 6.02) = 0.080% HN THR 11 - HB2 ASP- 83 10.000% * 0.0504% (0.40 1.0 0.02 0.02) = 0.050% HN LEU 28 - HB2 ASP- 83 10.000% * 0.0504% (0.40 1.0 0.02 0.02) = 0.050% HN VAL 39 - HB2 ASP- 83 10.000% * 0.0430% (0.34 1.0 0.02 2.87) = 0.043% Peak 2652 (8.65, 2.87, 41.54 ppm): 3 chemical-shift based assignments, quality = 0.63, support = 3.59, residual support = 13.6: HN VAL 84 - HB2 ASP- 83 33.333% * 49.7637% (0.61 4.33 17.06) = 49.764% kept HN THR 85 - HB2 ASP- 83 33.333% * 40.6717% (0.76 2.83 9.66) = 40.672% kept HN VAL 82 - HB2 ASP- 83 33.333% * 9.5646% (0.17 2.99 12.87) = 9.565% kept Peak 2653 (8.34, 2.45, 41.54 ppm): 30 chemical-shift based assignments, quality = 0.739, support = 3.35, residual support = 29.6: O HN ASP- 83 - HB3 ASP- 83 3.333% * 88.1905% (0.77 10.0 3.64 33.13) = 88.190% kept HN ASN 88 - HB3 ASP- 83 3.333% * 5.2958% (0.64 1.0 1.44 6.02) = 5.296% kept HN THR 11 - HB3 ASP- 83 3.333% * 3.2365% (0.40 1.0 1.40 0.02) = 3.236% kept HN GLN 56 - HB3 ASP- 83 3.333% * 2.5628% (0.53 1.0 0.85 0.52) = 2.563% kept HN GLU- 101 - HB3 ASP- 83 3.333% * 0.0882% (0.77 1.0 0.02 0.02) = 0.088% HN ASP- 112 - HB3 ASP- 83 3.333% * 0.0882% (0.77 1.0 0.02 0.02) = 0.088% HN GLU- 3 - HB3 ASP- 83 3.333% * 0.0814% (0.71 1.0 0.02 0.02) = 0.081% HN ASP- 105 - HB3 ASP- 83 3.333% * 0.0737% (0.64 1.0 0.02 0.02) = 0.074% HN LEU 28 - HB3 ASP- 83 3.333% * 0.0464% (0.40 1.0 0.02 0.02) = 0.046% HN VAL 39 - HB3 ASP- 83 3.333% * 0.0395% (0.34 1.0 0.02 2.87) = 0.040% HN ASP- 83 - HB3 ASP- 54 3.333% * 0.0197% (0.17 1.0 0.02 1.95) = 0.020% HN GLU- 101 - HB3 ASP- 54 3.333% * 0.0197% (0.17 1.0 0.02 0.02) = 0.020% HN ASP- 112 - HB3 ASP- 54 3.333% * 0.0197% (0.17 1.0 0.02 0.02) = 0.020% HN ASP- 83 - HB3 ASP- 90 3.333% * 0.0185% (0.16 1.0 0.02 0.02) = 0.018% HN GLU- 101 - HB3 ASP- 90 3.333% * 0.0185% (0.16 1.0 0.02 0.02) = 0.018% HN ASP- 112 - HB3 ASP- 90 3.333% * 0.0185% (0.16 1.0 0.02 0.02) = 0.018% HN GLU- 3 - HB3 ASP- 54 3.333% * 0.0182% (0.16 1.0 0.02 0.02) = 0.018% HN GLU- 3 - HB3 ASP- 90 3.333% * 0.0171% (0.15 1.0 0.02 0.02) = 0.017% HN ASN 88 - HB3 ASP- 54 3.333% * 0.0165% (0.14 1.0 0.02 0.02) = 0.016% HN ASP- 105 - HB3 ASP- 54 3.333% * 0.0165% (0.14 1.0 0.02 0.02) = 0.016% HN ASP- 105 - HB3 ASP- 90 3.333% * 0.0154% (0.13 1.0 0.02 0.02) = 0.015% HN ASN 88 - HB3 ASP- 90 3.333% * 0.0154% (0.13 1.0 0.02 0.64) = 0.015% HN GLN 56 - HB3 ASP- 54 3.333% * 0.0135% (0.12 1.0 0.02 0.92) = 0.014% HN GLN 56 - HB3 ASP- 90 3.333% * 0.0127% (0.11 1.0 0.02 0.02) = 0.013% HN LEU 28 - HB3 ASP- 54 3.333% * 0.0104% (0.09 1.0 0.02 0.64) = 0.010% HN THR 11 - HB3 ASP- 54 3.333% * 0.0104% (0.09 1.0 0.02 0.02) = 0.010% HN THR 11 - HB3 ASP- 90 3.333% * 0.0097% (0.08 1.0 0.02 0.02) = 0.010% HN LEU 28 - HB3 ASP- 90 3.333% * 0.0097% (0.08 1.0 0.02 0.02) = 0.010% HN VAL 39 - HB3 ASP- 54 3.333% * 0.0088% (0.08 1.0 0.02 0.02) = 0.009% HN VAL 39 - HB3 ASP- 90 3.333% * 0.0083% (0.07 1.0 0.02 0.02) = 0.008% Peak 2654 (8.65, 2.45, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.724, support = 3.77, residual support = 14.2: HN VAL 84 - HB3 ASP- 83 16.667% * 61.4529% (0.76 4.25 17.06) = 61.453% kept HN THR 85 - HB3 ASP- 83 16.667% * 38.3124% (0.67 3.03 9.66) = 38.312% kept HN VAL 84 - HB3 ASP- 54 16.667% * 0.0646% (0.17 0.02 0.02) = 0.065% HN VAL 84 - HB3 ASP- 90 16.667% * 0.0606% (0.16 0.02 0.02) = 0.061% HN THR 85 - HB3 ASP- 54 16.667% * 0.0565% (0.15 0.02 0.02) = 0.057% HN THR 85 - HB3 ASP- 90 16.667% * 0.0530% (0.14 0.02 0.02) = 0.053% Peak 2655 (8.65, 4.17, 62.90 ppm): 2 chemical-shift based assignments, quality = 0.907, support = 3.87, residual support = 21.1: O HN THR 85 - HA VAL 84 50.000% * 51.1109% (0.93 10.0 4.15 12.86) = 51.111% kept O HN VAL 84 - HA VAL 84 50.000% * 48.8891% (0.89 10.0 3.58 29.63) = 48.889% kept Peak 2656 (0.85, 4.17, 62.90 ppm): 11 chemical-shift based assignments, quality = 0.822, support = 2.79, residual support = 28.7: O QG1 VAL 84 - HA VAL 84 9.091% * 55.3483% (0.93 10.0 1.00 2.46 29.63) = 55.348% kept O QG2 VAL 84 - HA VAL 84 9.091% * 41.6458% (0.70 10.0 1.00 3.39 29.63) = 41.646% kept QG2 VAL 39 - HA VAL 84 9.091% * 2.2004% (0.89 1.0 1.00 0.83 0.34) = 2.200% kept T QD2 LEU 37 - HA VAL 84 9.091% * 0.5143% (0.86 1.0 10.00 0.02 0.02) = 0.514% QD1 ILE 9 - HA VAL 84 9.091% * 0.0568% (0.95 1.0 1.00 0.02 0.02) = 0.057% QD1 LEU 68 - HA VAL 84 9.091% * 0.0543% (0.91 1.0 1.00 0.02 0.02) = 0.054% QG2 ILE 9 - HA VAL 84 9.091% * 0.0543% (0.91 1.0 1.00 0.02 0.02) = 0.054% QG2 ILE 79 - HA VAL 84 9.091% * 0.0394% (0.66 1.0 1.00 0.02 0.02) = 0.039% QD1 LEU 50 - HA VAL 84 9.091% * 0.0348% (0.58 1.0 1.00 0.02 0.02) = 0.035% HG LEU 71 - HA VAL 84 9.091% * 0.0302% (0.50 1.0 1.00 0.02 0.02) = 0.030% QD1 LEU 7 - HA VAL 84 9.091% * 0.0215% (0.36 1.0 1.00 0.02 0.02) = 0.022% Peak 2658 (0.68, 4.17, 62.90 ppm): 7 chemical-shift based assignments, quality = 0.421, support = 1.29, residual support = 3.9: QG1 VAL 82 - HA VAL 84 14.286% * 76.6326% (0.50 1.57 5.09) = 76.633% kept QG2 VAL 73 - HA VAL 84 14.286% * 7.1219% (0.17 0.44 0.02) = 7.122% kept QD1 ILE 79 - HA VAL 84 14.286% * 5.4158% (0.15 0.38 0.02) = 5.416% kept QG2 VAL 4 - HA VAL 84 14.286% * 4.9395% (0.15 0.35 0.02) = 4.939% kept QD1 LEU 57 - HA VAL 84 14.286% * 4.8466% (0.15 0.34 0.02) = 4.847% kept QD1 LEU 31 - HA VAL 84 14.286% * 0.6315% (0.33 0.02 0.02) = 0.631% QD1 ILE 48 - HA VAL 84 14.286% * 0.4121% (0.21 0.02 0.02) = 0.412% Peak 2659 (0.97, 2.26, 31.51 ppm): 4 chemical-shift based assignments, quality = 0.43, support = 0.438, residual support = 0.347: QG2 VAL 43 - HB VAL 84 25.000% * 43.9518% (0.58 0.39 0.02) = 43.952% kept QG2 THR 41 - HB VAL 84 25.000% * 38.4515% (0.33 0.60 0.87) = 38.452% kept HG LEU 57 - HB VAL 84 25.000% * 13.4429% (0.28 0.25 0.02) = 13.443% kept HG3 ARG+ 74 - HB VAL 84 25.000% * 4.1537% (0.26 0.08 0.02) = 4.154% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 2660 (0.85, 2.26, 31.51 ppm): 11 chemical-shift based assignments, quality = 0.539, support = 3.31, residual support = 28.5: O QG1 VAL 84 - HB VAL 84 9.091% * 54.9059% (0.61 10.0 3.43 29.63) = 54.906% kept O QG2 VAL 84 - HB VAL 84 9.091% * 41.3129% (0.46 10.0 3.38 29.63) = 41.313% kept QG2 VAL 39 - HB VAL 84 9.091% * 2.2574% (0.58 1.0 0.86 0.34) = 2.257% kept QG2 ILE 79 - HB VAL 84 9.091% * 1.2230% (0.43 1.0 0.63 0.02) = 1.223% kept QD1 ILE 9 - HB VAL 84 9.091% * 0.0564% (0.62 1.0 0.02 0.02) = 0.056% QD1 LEU 68 - HB VAL 84 9.091% * 0.0538% (0.59 1.0 0.02 0.02) = 0.054% QG2 ILE 9 - HB VAL 84 9.091% * 0.0538% (0.59 1.0 0.02 0.02) = 0.054% QD2 LEU 37 - HB VAL 84 9.091% * 0.0510% (0.56 1.0 0.02 0.02) = 0.051% QD1 LEU 50 - HB VAL 84 9.091% * 0.0345% (0.38 1.0 0.02 0.02) = 0.035% HG LEU 71 - HB VAL 84 9.091% * 0.0299% (0.33 1.0 0.02 0.02) = 0.030% QD1 LEU 7 - HB VAL 84 9.091% * 0.0214% (0.24 1.0 0.02 0.02) = 0.021% Peak 2661 (0.83, 2.26, 31.51 ppm): 10 chemical-shift based assignments, quality = 0.428, support = 3.29, residual support = 28.5: O QG2 VAL 84 - HB VAL 84 10.000% * 59.7189% (0.50 10.0 3.38 29.63) = 59.719% kept O QG1 VAL 84 - HB VAL 84 10.000% * 36.3019% (0.31 10.0 3.43 29.63) = 36.302% kept QG2 ILE 79 - HB VAL 84 10.000% * 1.9494% (0.52 1.0 0.63 0.02) = 1.949% kept QG2 VAL 39 - HB VAL 84 10.000% * 1.8149% (0.36 1.0 0.86 0.34) = 1.815% kept HG LEU 71 - HB VAL 84 10.000% * 0.0705% (0.59 1.0 0.02 0.02) = 0.071% QD2 LEU 61 - HB VAL 84 10.000% * 0.0482% (0.41 1.0 0.02 0.02) = 0.048% QG2 ILE 9 - HB VAL 84 10.000% * 0.0392% (0.33 1.0 0.02 0.02) = 0.039% QD1 ILE 9 - HB VAL 84 10.000% * 0.0307% (0.26 1.0 0.02 0.02) = 0.031% QD1 LEU 68 - HB VAL 84 10.000% * 0.0148% (0.12 1.0 0.02 0.02) = 0.015% QD2 LEU 37 - HB VAL 84 10.000% * 0.0115% (0.10 1.0 0.02 0.02) = 0.012% Peak 2662 (0.69, 2.26, 31.51 ppm): 7 chemical-shift based assignments, quality = 0.398, support = 1.72, residual support = 3.64: QG1 VAL 82 - HB VAL 84 14.286% * 71.5024% (0.48 2.20 5.09) = 71.502% kept QG2 VAL 73 - HB VAL 84 14.286% * 9.0022% (0.21 0.62 0.02) = 9.002% kept QD1 ILE 79 - HB VAL 84 14.286% * 7.7469% (0.19 0.59 0.02) = 7.747% kept QD1 LEU 57 - HB VAL 84 14.286% * 5.6907% (0.19 0.43 0.02) = 5.691% kept QG1 VAL 4 - HB VAL 84 14.286% * 4.1085% (0.16 0.39 0.02) = 4.109% kept QG2 VAL 4 - HB VAL 84 14.286% * 1.8004% (0.19 0.14 0.02) = 1.800% kept QD1 LEU 31 - HB VAL 84 14.286% * 0.1489% (0.11 0.02 0.02) = 0.149% Peak 2663 (3.87, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2664 (3.87, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2665 (8.64, 2.26, 31.51 ppm): 3 chemical-shift based assignments, quality = 0.467, support = 3.64, residual support = 25.3: O HN VAL 84 - HB VAL 84 33.333% * 75.2491% (0.43 10.0 3.54 29.63) = 75.249% kept HN THR 85 - HB VAL 84 33.333% * 22.4876% (0.62 1.0 4.19 12.86) = 22.488% kept HN VAL 82 - HB VAL 84 33.333% * 2.2633% (0.19 1.0 1.34 5.09) = 2.263% kept Peak 2666 (8.64, 0.85, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2667 (8.64, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2668 (9.06, 0.84, 60.63 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2669 (3.87, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2670 (4.21, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2671 (8.20, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2672 (8.64, 1.22, 63.55 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peaks: selected : 2499 with diagonal assignment : 309 without assignment possibility : 478 with one assignment possibility : 139 with multiple assignment possibilities : 1573 with given assignment possibilities : 0 with unique volume contribution : 322 with multiple volume contributions : 1390 eliminated by violation filter : 0 Peaks: selected : 2499 without assignment : 528 with assignment : 1971 with unique assignment : 542 with multiple assignment : 1429 with reference assignment : 372 with identical reference assignment : 215 with compatible reference assignment : 82 with incompatible reference assignment : 13 with additional reference assignment : 62 with additional assignment : 1661 Atoms with eliminated volume contribution > 2.5: QG2 THR 10 2.7 HA GLN 49 3.0 QG1 VAL 73 3.0 Peak 2 (7.29, 7.29, 137.88 ppm): 1 diagonal assignment: * HE1 HIS 80 - HE1 HIS 80 (0.80) kept Peak 4 (7.06, 7.06, 133.29 ppm): 2 diagonal assignments: * QD TYR 100 - QD TYR 100 (1.00) kept QD TYR 107 - QD TYR 107 (0.07) kept Peak 6 (7.27, 7.27, 132.58 ppm): 1 diagonal assignment: * QD PHE 16 - QD PHE 16 (0.96) kept Peak 7 (6.93, 6.93, 132.64 ppm): 1 diagonal assignment: * QD TYR 22 - QD TYR 22 (1.00) kept Peak 9 (7.18, 7.18, 131.93 ppm): 1 diagonal assignment: * QD PHE 91 - QD PHE 91 (1.00) kept Peak 10 (7.35, 7.35, 131.43 ppm): 1 diagonal assignment: * QE PHE 16 - QE PHE 16 (1.00) kept Peak 11 (7.28, 7.28, 131.79 ppm): 1 diagonal assignment: * QE PHE 91 - QE PHE 91 (1.00) kept Peak 13 (6.94, 6.94, 131.08 ppm): 1 diagonal assignment: * QD TYR 77 - QD TYR 77 (1.00) kept Peak 14 (6.72, 6.72, 130.50 ppm): 1 diagonal assignment: * QD TYR 5 - QD TYR 5 (0.96) kept Peak 15 (7.30, 7.30, 129.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 16 (7.21, 7.21, 129.79 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 17 (7.27, 7.27, 127.97 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 18 (7.19, 7.19, 127.34 ppm): 1 diagonal assignment: * HD1 TRP 117 - HD1 TRP 117 (1.00) kept Peak 19 (7.23, 7.23, 124.86 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 20 (7.17, 7.17, 124.64 ppm): 1 diagonal assignment: * HH2 TRP 117 - HH2 TRP 117 (1.00) kept Peak 21 (7.60, 7.60, 121.11 ppm): 1 diagonal assignment: HN TYR 77 - HN TYR 77 (0.22) kept Peak 22 (7.53, 7.53, 120.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 23 (6.84, 6.84, 118.79 ppm): 1 diagonal assignment: * QE TYR 77 - QE TYR 77 (1.00) kept Peak 25 (6.44, 6.44, 118.50 ppm): 1 diagonal assignment: * QE TYR 5 - QE TYR 5 (1.00) kept Peak 28 (6.99, 6.99, 117.72 ppm): 1 diagonal assignment: * HD2 HIS 80 - HD2 HIS 80 (0.89) kept Peak 29 (6.50, 6.50, 117.69 ppm): 1 diagonal assignment: * QE TYR 22 - QE TYR 22 (1.00) kept Peak 31 (7.43, 7.43, 114.58 ppm): 1 diagonal assignment: * HZ2 TRP 117 - HZ2 TRP 117 (1.00) kept Peak 32 (7.09, 7.09, 122.08 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 33 (7.69, 7.69, 121.19 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (6.76, 6.76, 118.33 ppm): 2 diagonal assignments: * QE TYR 100 - QE TYR 100 (1.00) kept QE TYR 107 - QE TYR 107 (0.17) kept Peak 37 (7.15, 7.15, 133.49 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 38 (6.72, 6.72, 131.53 ppm): 1 diagonal assignment: * QD PHE 51 - QD PHE 51 (0.96) kept Peak 39 (7.00, 7.00, 131.27 ppm): 1 diagonal assignment: * QE PHE 51 - QE PHE 51 (0.70) kept Peak 40 (4.57, 7.06, 133.29 ppm): 10 chemical-shift based assignments, quality = 0.367, support = 2.74, residual support = 24.9: HA TYR 100 - QD TYR 100 10.000% * 64.1840% (0.31 4.03 38.84) = 64.184% kept HB THR 10 - QD TYR 100 10.000% * 13.2170% (0.57 0.45 0.02) = 13.217% kept HA ASP- 105 - QD TYR 100 10.000% * 10.2648% (0.45 0.44 0.02) = 10.265% kept HA ASP- 112 - QD TYR 100 10.000% * 10.2648% (0.45 0.44 0.02) = 10.265% kept HA ASP- 105 - QD TYR 107 10.000% * 1.4734% (0.12 0.24 0.15) = 1.473% kept HA THR 41 - QD TYR 100 10.000% * 0.1808% (0.18 0.02 0.02) = 0.181% HB THR 10 - QD TYR 107 10.000% * 0.1569% (0.15 0.02 0.02) = 0.157% HA ASP- 112 - QD TYR 107 10.000% * 0.1242% (0.12 0.02 0.02) = 0.124% HA TYR 100 - QD TYR 107 10.000% * 0.0855% (0.08 0.02 0.02) = 0.086% HA THR 41 - QD TYR 107 10.000% * 0.0485% (0.05 0.02 0.02) = 0.049% Peak 41 (7.08, 7.08, 133.34 ppm): 2 diagonal assignments: * QD TYR 107 - QD TYR 107 (1.00) kept QD TYR 100 - QD TYR 100 (0.07) kept Peak 42 (4.43, 7.08, 133.34 ppm): 18 chemical-shift based assignments, quality = 0.704, support = 4.06, residual support = 33.5: HA TYR 107 - QD TYR 107 5.556% * 89.7182% (0.73 4.49 37.37) = 89.718% kept HA SER 103 - QD TYR 107 5.556% * 7.6149% (0.69 0.40 0.02) = 7.615% kept HA ASP- 30 - QD TYR 107 5.556% * 0.5201% (0.95 0.02 0.02) = 0.520% HA TYR 77 - QD TYR 107 5.556% * 0.4931% (0.90 0.02 0.02) = 0.493% HA SER 113 - QD TYR 107 5.556% * 0.3113% (0.57 0.02 0.02) = 0.311% HB THR 42 - QD TYR 107 5.556% * 0.2261% (0.41 0.02 0.02) = 0.226% HA MET 102 - QD TYR 107 5.556% * 0.2064% (0.38 0.02 0.02) = 0.206% HA ASP- 30 - QD TYR 100 5.556% * 0.1396% (0.25 0.02 0.02) = 0.140% HA TYR 77 - QD TYR 100 5.556% * 0.1324% (0.24 0.02 0.02) = 0.132% HA TYR 107 - QD TYR 100 5.556% * 0.1072% (0.19 0.02 0.02) = 0.107% HA SER 103 - QD TYR 100 5.556% * 0.1014% (0.18 0.02 0.02) = 0.101% HA1 GLY 59 - QD TYR 107 5.556% * 0.0963% (0.18 0.02 0.02) = 0.096% HA GLN 56 - QD TYR 107 5.556% * 0.0848% (0.15 0.02 0.02) = 0.085% HA SER 113 - QD TYR 100 5.556% * 0.0836% (0.15 0.02 0.02) = 0.084% HB THR 42 - QD TYR 100 5.556% * 0.0607% (0.11 0.02 0.02) = 0.061% HA MET 102 - QD TYR 100 5.556% * 0.0554% (0.10 0.02 0.02) = 0.055% HA1 GLY 59 - QD TYR 100 5.556% * 0.0259% (0.05 0.02 0.02) = 0.026% HA GLN 56 - QD TYR 100 5.556% * 0.0228% (0.04 0.02 0.02) = 0.023% Peak 43 (4.57, 6.76, 118.33 ppm): 8 chemical-shift based assignments, quality = 0.367, support = 1.34, residual support = 19.0: HA TYR 100 - QE TYR 100 12.500% * 48.8959% (0.25 2.37 38.84) = 48.896% kept HB THR 10 - QE TYR 100 12.500% * 15.5336% (0.49 0.39 0.02) = 15.534% kept HA ASP- 105 - QE TYR 100 12.500% * 15.2345% (0.53 0.35 0.02) = 15.235% kept HA ASP- 112 - QE TYR 100 12.500% * 15.2345% (0.53 0.35 0.02) = 15.235% kept HA ASP- 105 - QE TYR 107 12.500% * 4.2430% (0.22 0.24 0.15) = 4.243% kept HA ASP- 112 - QE TYR 107 12.500% * 0.3578% (0.22 0.02 0.02) = 0.358% HB THR 10 - QE TYR 107 12.500% * 0.3310% (0.20 0.02 0.02) = 0.331% HA TYR 100 - QE TYR 107 12.500% * 0.1696% (0.10 0.02 0.02) = 0.170% Peak 44 (6.78, 6.78, 118.33 ppm): 2 diagonal assignments: * QE TYR 107 - QE TYR 107 (1.00) kept QE TYR 100 - QE TYR 100 (0.17) kept Peak 45 (5.42, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.763, support = 3.59, residual support = 103.6: T HA TYR 5 - QE TYR 5 50.000% * 99.7765% (0.76 10.00 3.60 103.80) = 99.777% kept HA LYS+ 21 - QE TYR 5 50.000% * 0.2235% (0.25 1.00 0.14 1.81) = 0.223% Peak 46 (4.81, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.891, support = 0.789, residual support = 1.64: HA GLN 49 - QE TYR 5 50.000% * 98.8641% (0.90 0.80 1.66) = 98.864% kept HA ASN 12 - QE TYR 5 50.000% * 1.1359% (0.41 0.02 0.02) = 1.136% kept Peak 47 (4.35, 6.44, 118.50 ppm): 9 chemical-shift based assignments, quality = 0.632, support = 3.07, residual support = 15.8: HB2 SER 67 - QE TYR 5 11.111% * 28.4317% (0.95 2.35 0.90) = 28.432% kept HA LYS+ 69 - QE TYR 5 11.111% * 27.1282% (0.57 3.75 15.80) = 27.128% kept HA VAL 4 - QE TYR 5 11.111% * 22.6258% (0.57 3.13 27.28) = 22.626% kept HA ASP- 75 - QE TYR 5 11.111% * 12.6703% (0.20 5.01 39.88) = 12.670% kept HA LYS+ 66 - QE TYR 5 11.111% * 5.2952% (0.65 0.64 0.02) = 5.295% kept HA ALA 65 - QE TYR 5 11.111% * 2.1807% (0.99 0.17 0.02) = 2.181% kept HA LYS+ 58 - QE TYR 5 11.111% * 0.8676% (0.25 0.27 2.61) = 0.868% HA ASN 29 - QE TYR 5 11.111% * 0.7611% (0.73 0.08 0.02) = 0.761% HA ARG+ 110 - QE TYR 5 11.111% * 0.0394% (0.15 0.02 0.02) = 0.039% Peak 48 (4.35, 6.72, 130.50 ppm): 9 chemical-shift based assignments, quality = 0.496, support = 4.34, residual support = 22.3: T HA ASP- 75 - QD TYR 5 11.111% * 33.0017% (0.19 10.00 6.51 39.88) = 33.002% kept HA VAL 4 - QD TYR 5 11.111% * 23.6326% (0.55 1.00 5.01 27.28) = 23.633% kept HB2 SER 67 - QD TYR 5 11.111% * 17.3655% (0.93 1.00 2.20 0.90) = 17.365% kept HA LYS+ 69 - QD TYR 5 11.111% * 15.7466% (0.55 1.00 3.34 15.80) = 15.747% kept HA LYS+ 66 - QD TYR 5 11.111% * 5.0388% (0.63 1.00 0.93 0.02) = 5.039% kept HA LYS+ 58 - QD TYR 5 11.111% * 3.3021% (0.24 1.00 1.59 2.61) = 3.302% kept HA ASN 29 - QD TYR 5 11.111% * 1.7217% (0.71 1.00 0.28 0.02) = 1.722% kept HA ALA 65 - QD TYR 5 11.111% * 0.1653% (0.97 1.00 0.02 0.02) = 0.165% HA ARG+ 110 - QD TYR 5 11.111% * 0.0257% (0.15 1.00 0.02 0.02) = 0.026% Peak 49 (5.42, 6.72, 130.50 ppm): 2 chemical-shift based assignments, quality = 0.747, support = 5.74, residual support = 103.6: T HA TYR 5 - QD TYR 5 50.000% * 99.7765% (0.75 10.00 5.76 103.80) = 99.777% kept HA LYS+ 21 - QD TYR 5 50.000% * 0.2235% (0.24 1.00 0.14 1.81) = 0.223% Peak 50 (3.62, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.311, support = 2.73, residual support = 23.6: T HA ALA 24 - QD TYR 5 33.333% * 81.6439% (0.24 10.00 3.11 28.63) = 81.644% kept HA LYS+ 32 - QD TYR 5 33.333% * 12.4804% (0.75 1.00 1.00 1.53) = 12.480% kept HD3 PRO 17 - QD TYR 5 33.333% * 5.8757% (0.30 1.00 1.16 0.37) = 5.876% kept Peak 51 (3.35, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.75, support = 6.16, residual support = 29.7: T HA ARG+ 74 - QD TYR 5 33.333% * 94.5512% (0.78 10.00 6.29 29.95) = 94.551% kept HD2 ARG+ 74 - QD TYR 5 33.333% * 4.6553% (0.17 1.00 4.50 29.95) = 4.655% kept QB TYR 77 - QD TYR 5 33.333% * 0.7935% (0.22 1.00 0.60 1.52) = 0.793% Peak 52 (2.76, 6.72, 130.50 ppm): 4 chemical-shift based assignments, quality = 0.543, support = 4.81, residual support = 85.2: O T HB2 TYR 5 - QD TYR 5 25.000% * 75.7121% (0.52 10.0 10.00 5.41 103.80) = 75.712% kept HB2 ASP- 6 - QD TYR 5 25.000% * 13.9490% (0.44 1.0 1.00 4.32 46.82) = 13.949% kept HG2 GLU- 36 - QD TYR 5 25.000% * 8.3614% (0.98 1.0 1.00 1.16 0.55) = 8.361% kept QB ASN 88 - QD TYR 5 25.000% * 1.9774% (0.48 1.0 1.00 0.56 0.02) = 1.977% kept Peak 53 (2.61, 6.72, 130.50 ppm): 10 chemical-shift based assignments, quality = 0.583, support = 4.76, residual support = 47.6: T HB3 ASP- 75 - QD TYR 5 10.000% * 50.3531% (0.67 1.0 10.00 5.99 39.88) = 50.353% kept O T HB3 TYR 5 - QD TYR 5 10.000% * 20.3813% (0.27 10.0 10.00 5.59 103.80) = 20.381% kept T HB3 HIS 80 - QD TYR 5 10.000% * 12.5846% (0.48 1.0 10.00 0.71 3.18) = 12.585% kept HB3 ASP- 6 - QD TYR 5 10.000% * 12.5105% (0.90 1.0 1.00 3.70 46.82) = 12.511% kept HB3 ASP- 70 - QD TYR 5 10.000% * 3.1753% (0.48 1.0 1.00 1.78 1.97) = 3.175% kept HE2 LYS+ 32 - QD TYR 5 10.000% * 0.6828% (0.40 1.0 1.00 0.45 1.53) = 0.683% QB MET 102 - QD TYR 5 10.000% * 0.1422% (0.44 1.0 1.00 0.09 0.02) = 0.142% QB ASN 29 - QD TYR 5 10.000% * 0.0707% (0.95 1.0 1.00 0.02 0.02) = 0.071% QE LYS+ 99 - QD TYR 5 10.000% * 0.0693% (0.93 1.0 1.00 0.02 0.02) = 0.069% HB3 ASP- 93 - QD TYR 5 10.000% * 0.0301% (0.40 1.0 1.00 0.02 0.02) = 0.030% Peak 54 (2.21, 6.72, 130.50 ppm): 14 chemical-shift based assignments, quality = 0.444, support = 3.45, residual support = 21.7: T HB2 LEU 68 - QD TYR 5 7.143% * 47.8734% (0.24 10.00 4.94 34.20) = 47.873% kept HG LEU 68 - QD TYR 5 7.143% * 14.2413% (0.33 1.00 4.35 34.20) = 14.241% kept HG2 PRO 23 - QD TYR 5 7.143% * 14.1509% (0.93 1.00 1.56 1.91) = 14.151% kept HG2 GLN 49 - QD TYR 5 7.143% * 9.9811% (0.75 1.00 1.36 1.66) = 9.981% kept HG3 GLU- 36 - QD TYR 5 7.143% * 4.3694% (0.90 1.00 0.49 0.55) = 4.369% kept HG3 GLU- 3 - QD TYR 5 7.143% * 4.1417% (0.40 1.00 1.05 0.02) = 4.142% kept HG2 GLU- 3 - QD TYR 5 7.143% * 4.1417% (0.40 1.00 1.05 0.02) = 4.142% kept QG GLU- 89 - QD TYR 5 7.143% * 0.8128% (0.33 1.00 0.25 0.48) = 0.813% QG GLU- 94 - QD TYR 5 7.143% * 0.0721% (0.37 1.00 0.02 0.02) = 0.072% HB2 MET 26 - QD TYR 5 7.143% * 0.0655% (0.33 1.00 0.02 0.02) = 0.065% HG3 GLU- 19 - QD TYR 5 7.143% * 0.0479% (0.24 1.00 0.02 1.33) = 0.048% HG2 MET 46 - QD TYR 5 7.143% * 0.0427% (0.22 1.00 0.02 0.02) = 0.043% QG GLU- 101 - QD TYR 5 7.143% * 0.0336% (0.17 1.00 0.02 0.02) = 0.034% QG GLU- 98 - QD TYR 5 7.143% * 0.0260% (0.13 1.00 0.02 0.02) = 0.026% Peak 55 (1.88, 6.72, 130.50 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 1.26, residual support = 5.95: HB2 LYS+ 69 - QD TYR 5 9.091% * 34.2842% (0.78 2.04 15.80) = 34.284% kept QB GLU- 89 - QD TYR 5 9.091% * 17.7917% (0.95 0.88 0.48) = 17.792% kept QB GLU- 101 - QD TYR 5 9.091% * 12.4433% (0.85 0.68 0.02) = 12.443% kept HB2 LYS+ 58 - QD TYR 5 9.091% * 12.2826% (0.48 1.20 2.61) = 12.283% kept HB3 LYS+ 33 - QD TYR 5 9.091% * 8.4860% (0.27 1.45 0.86) = 8.486% kept HB VAL 39 - QD TYR 5 9.091% * 4.7595% (0.97 0.23 0.02) = 4.760% kept QB GLU- 98 - QD TYR 5 9.091% * 4.7527% (0.97 0.23 0.02) = 4.753% kept QB LYS+ 32 - QD TYR 5 9.091% * 2.4831% (0.17 0.68 1.53) = 2.483% kept HG3 PRO 17 - QD TYR 5 9.091% * 2.3228% (0.19 0.56 0.37) = 2.323% kept QB GLU- 60 - QD TYR 5 9.091% * 0.3206% (0.75 0.02 0.02) = 0.321% HB VAL 82 - QD TYR 5 9.091% * 0.0735% (0.17 0.02 0.02) = 0.073% Peak 56 (1.64, 6.72, 130.50 ppm): 13 chemical-shift based assignments, quality = 0.731, support = 2.93, residual support = 10.9: HB3 LYS+ 58 - QD TYR 5 7.692% * 33.8997% (0.96 3.24 2.61) = 33.900% kept HB VAL 73 - QD TYR 5 7.692% * 30.2142% (0.71 3.92 28.97) = 30.214% kept QG2 THR 10 - QD TYR 5 7.692% * 14.4699% (0.62 2.16 2.92) = 14.470% kept HB2 LEU 7 - QD TYR 5 7.692% * 12.4508% (0.59 1.93 4.40) = 12.451% kept HG LEU 7 - QD TYR 5 7.692% * 6.4300% (0.40 1.47 4.40) = 6.430% kept HG2 LYS+ 34 - QD TYR 5 7.692% * 0.8250% (0.93 0.08 0.02) = 0.825% HD3 LYS+ 34 - QD TYR 5 7.692% * 0.7822% (0.88 0.08 0.02) = 0.782% HB2 ARG+ 47 - QD TYR 5 7.692% * 0.2125% (0.98 0.02 0.02) = 0.212% QD LYS+ 92 - QD TYR 5 7.692% * 0.2050% (0.95 0.02 0.02) = 0.205% QD LYS+ 120 - QD TYR 5 7.692% * 0.2010% (0.93 0.02 0.02) = 0.201% QD LYS+ 119 - QD TYR 5 7.692% * 0.1843% (0.85 0.02 0.02) = 0.184% QB LYS+ 118 - QD TYR 5 7.692% * 0.0725% (0.33 0.02 0.02) = 0.072% QD LYS+ 99 - QD TYR 5 7.692% * 0.0530% (0.24 0.02 0.02) = 0.053% Peak 57 (1.15, 6.72, 130.50 ppm): 9 chemical-shift based assignments, quality = 0.527, support = 4.54, residual support = 29.5: T HB3 LEU 68 - QD TYR 5 11.111% * 67.3114% (0.52 10.00 4.93 34.20) = 67.311% kept HG2 ARG+ 74 - QD TYR 5 11.111% * 20.5341% (0.63 1.00 4.96 29.95) = 20.534% kept QG2 THR 10 - QD TYR 5 11.111% * 5.4017% (0.38 1.00 2.16 2.92) = 5.402% kept HB3 LEU 57 - QD TYR 5 11.111% * 4.2748% (0.40 1.00 1.63 1.14) = 4.275% kept HG3 ARG+ 78 - QD TYR 5 11.111% * 2.2679% (0.52 1.00 0.67 6.85) = 2.268% kept QG2 THR 111 - QD TYR 5 11.111% * 0.0776% (0.59 1.00 0.02 0.02) = 0.078% QG2 THR 14 - QD TYR 5 11.111% * 0.0526% (0.40 1.00 0.02 0.02) = 0.053% QG2 THR 2 - QD TYR 5 11.111% * 0.0480% (0.37 1.00 0.02 0.02) = 0.048% HB3 LYS+ 20 - QD TYR 5 11.111% * 0.0319% (0.24 1.00 0.02 2.99) = 0.032% Peak 58 (0.87, 6.72, 130.50 ppm): 10 chemical-shift based assignments, quality = 0.803, support = 2.99, residual support = 11.5: T QD1 LEU 50 - QD TYR 5 10.000% * 81.2841% (0.85 10.00 3.07 9.78) = 81.284% kept QD1 LEU 68 - QD TYR 5 10.000% * 9.9220% (0.48 1.00 4.35 34.20) = 9.922% kept QD1 LEU 7 - QD TYR 5 10.000% * 4.6265% (0.97 1.00 1.00 4.40) = 4.626% kept QD2 LEU 37 - QD TYR 5 10.000% * 1.5817% (0.55 1.00 0.60 0.02) = 1.582% kept QG1 VAL 114 - QD TYR 5 10.000% * 1.4136% (0.78 1.00 0.38 0.02) = 1.414% kept QD1 ILE 9 - QD TYR 5 10.000% * 0.6376% (0.24 1.00 0.55 0.84) = 0.638% QG2 ILE 9 - QD TYR 5 10.000% * 0.4560% (0.17 1.00 0.56 0.84) = 0.456% QG2 VAL 38 - QD TYR 5 10.000% * 0.0456% (0.48 1.00 0.02 0.02) = 0.046% QG1 VAL 84 - QD TYR 5 10.000% * 0.0185% (0.19 1.00 0.02 0.27) = 0.019% QG2 VAL 39 - QD TYR 5 10.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.014% Peak 59 (0.73, 6.72, 130.50 ppm): 8 chemical-shift based assignments, quality = 0.288, support = 4.37, residual support = 26.3: T QG2 VAL 73 - QD TYR 5 12.500% * 63.2979% (0.27 10.00 5.11 28.97) = 63.298% kept QG1 VAL 4 - QD TYR 5 12.500% * 15.7322% (0.37 1.00 3.68 27.28) = 15.732% kept QG2 VAL 4 - QD TYR 5 12.500% * 13.1667% (0.30 1.00 3.75 27.28) = 13.167% kept QD1 LEU 57 - QD TYR 5 12.500% * 4.4903% (0.30 1.00 1.28 1.14) = 4.490% kept QD1 ILE 79 - QD TYR 5 12.500% * 1.3452% (0.30 1.00 0.38 3.19) = 1.345% kept QD2 LEU 35 - QD TYR 5 12.500% * 0.9744% (0.85 1.00 0.10 0.02) = 0.974% QG2 ILE 48 - QD TYR 5 12.500% * 0.9231% (0.78 1.00 0.10 4.14) = 0.923% QD1 LEU 61 - QD TYR 5 12.500% * 0.0703% (0.30 1.00 0.02 0.45) = 0.070% Peak 60 (6.45, 6.72, 130.50 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 3.9, residual support = 103.8: O T QE TYR 5 - QD TYR 5 100.000% *100.0000% (0.82 10.0 10.00 3.90 103.80) = 100.000% kept Peak 61 (6.72, 6.44, 118.50 ppm): 2 chemical-shift based assignments, quality = 0.781, support = 3.7, residual support = 96.1: O T QD TYR 5 - QE TYR 5 50.000% * 92.1052% (0.76 10.0 10.00 3.90 103.80) = 92.105% kept QD PHE 51 - QE TYR 5 50.000% * 7.8948% (0.98 1.0 1.00 1.34 6.82) = 7.895% kept Peak 62 (7.64, 6.72, 130.50 ppm): 4 chemical-shift based assignments, quality = 0.533, support = 1.73, residual support = 2.27: HN GLY 72 - QD TYR 5 25.000% * 51.4568% (0.59 2.19 3.78) = 51.457% kept HN PHE 16 - QD TYR 5 25.000% * 29.0469% (0.63 1.16 0.73) = 29.047% kept HN LYS+ 33 - QD TYR 5 25.000% * 12.3334% (0.17 1.81 0.86) = 12.333% kept HD21 ASN 88 - QD TYR 5 25.000% * 7.1629% (0.30 0.60 0.02) = 7.163% kept Peak 63 (8.87, 6.72, 130.50 ppm): 2 chemical-shift based assignments, quality = 0.779, support = 5.94, residual support = 88.2: HN TYR 5 - QD TYR 5 50.000% * 84.8436% (0.75 6.82 103.80) = 84.844% kept HN MET 18 - QD TYR 5 50.000% * 15.1564% (0.95 0.97 0.70) = 15.156% kept Peak 67 (9.24, 6.72, 130.50 ppm): 3 chemical-shift based assignments, quality = 0.968, support = 5.15, residual support = 27.4: HN GLY 76 - QD TYR 5 33.333% * 48.7508% (0.97 6.05 16.27) = 48.751% kept HN ASP- 6 - QD TYR 5 33.333% * 40.9235% (0.98 5.03 46.82) = 40.923% kept HN HIS 80 - QD TYR 5 33.333% * 10.3257% (0.90 1.38 3.18) = 10.326% kept Peak 68 (7.64, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.552, support = 1.72, residual support = 2.28: HN GLY 72 - QE TYR 5 25.000% * 52.2009% (0.53 2.36 3.78) = 52.201% kept HN PHE 16 - QE TYR 5 25.000% * 32.9979% (0.73 1.08 0.73) = 32.998% kept HD21 ASN 88 - QE TYR 5 25.000% * 7.5265% (0.38 0.48 0.02) = 7.527% kept HN LYS+ 33 - QE TYR 5 25.000% * 7.2747% (0.14 1.28 0.86) = 7.275% kept Peak 69 (8.46, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.83, support = 4.44, residual support = 12.2: HN LYS+ 69 - QE TYR 5 33.333% * 76.7598% (0.80 5.49 15.80) = 76.760% kept HN GLU- 89 - QE TYR 5 33.333% * 19.0380% (0.98 1.11 0.48) = 19.038% kept HN ASP- 15 - QE TYR 5 33.333% * 4.2022% (0.69 0.35 0.02) = 4.202% kept Peak 70 (7.36, 7.27, 132.58 ppm): 5 chemical-shift based assignments, quality = 0.91, support = 3.14, residual support = 103.7: O QE PHE 16 - QD PHE 16 20.000% * 93.9772% (0.93 10.0 3.30 110.29) = 93.977% kept HD22 ASN 12 - QD PHE 16 20.000% * 3.2216% (0.90 1.0 0.70 0.19) = 3.222% kept HN VAL 38 - QD PHE 16 20.000% * 2.0747% (0.44 1.0 0.93 0.12) = 2.075% kept HN LYS+ 66 - QD PHE 16 20.000% * 0.7069% (0.24 1.0 0.57 0.50) = 0.707% HN THR 41 - QD PHE 16 20.000% * 0.0197% (0.19 1.0 0.02 0.02) = 0.020% Peak 71 (7.67, 7.27, 132.58 ppm): 3 chemical-shift based assignments, quality = 0.753, support = 2.15, residual support = 2.14: HN GLY 72 - QD PHE 16 33.333% * 77.8301% (0.75 2.62 2.71) = 77.830% kept HN LYS+ 33 - QD PHE 16 33.333% * 15.9515% (0.97 0.41 0.16) = 15.952% kept HN VAL 73 - QD PHE 16 33.333% * 6.2184% (0.24 0.64 0.02) = 6.218% kept Peak 72 (8.43, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.558, support = 1.73, residual support = 8.23: HN ASP- 15 - QD PHE 16 16.667% * 43.2051% (0.27 3.27 17.86) = 43.205% kept HN ALA 13 - QD PHE 16 16.667% * 28.2121% (0.95 0.62 1.81) = 28.212% kept HN SER 95 - QD PHE 16 16.667% * 16.0080% (0.93 0.36 0.02) = 16.008% kept HN LYS+ 69 - QD PHE 16 16.667% * 7.6687% (0.19 0.82 0.02) = 7.669% kept HN GLU- 98 - QD PHE 16 16.667% * 4.6129% (0.22 0.44 0.02) = 4.613% kept HN ARG+ 110 - QD PHE 16 16.667% * 0.2933% (0.30 0.02 0.02) = 0.293% Peak 73 (7.27, 7.35, 131.43 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 3.2, residual support = 106.6: O QD PHE 16 - QE PHE 16 20.000% * 96.6420% (1.00 10.0 3.30 110.29) = 96.642% kept QE PHE 91 - QE PHE 16 20.000% * 1.8622% (0.90 1.0 0.43 0.43) = 1.862% kept HN ASP- 63 - QE PHE 16 20.000% * 1.2608% (0.99 1.0 0.26 0.02) = 1.261% kept HE1 HIS 80 - QE PHE 16 20.000% * 0.1987% (0.45 1.0 0.09 0.10) = 0.199% HN MET 46 - QE PHE 16 20.000% * 0.0363% (0.38 1.0 0.02 0.02) = 0.036% Peak 74 (6.50, 6.93, 132.64 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.69, residual support = 159.3: O T QE TYR 22 - QD TYR 22 100.000% *100.0000% (0.98 10.0 10.00 5.69 159.32) = 100.000% kept Peak 75 (6.93, 6.50, 117.69 ppm): 3 chemical-shift based assignments, quality = 0.982, support = 5.28, residual support = 143.9: O QD TYR 22 - QE TYR 22 33.333% * 90.1943% (0.99 10.0 5.69 159.32) = 90.194% kept QD TYR 77 - QE TYR 22 33.333% * 7.8125% (0.99 1.0 1.73 1.98) = 7.812% kept HD22 ASN 88 - QE TYR 22 33.333% * 1.9932% (0.53 1.0 0.83 0.93) = 1.993% kept Peak 76 (8.56, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.306, support = 7.91, residual support = 158.2: HN TYR 22 - QD TYR 22 50.000% * 99.2760% (0.31 7.97 159.32) = 99.276% kept HN GLU- 94 - QD TYR 22 50.000% * 0.7240% (0.90 0.02 0.02) = 0.724% Peak 77 (7.01, 6.72, 131.53 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 2.91, residual support = 88.0: O T QE PHE 51 - QD PHE 51 50.000% * 98.4659% (0.97 10.0 10.00 2.94 89.23) = 98.466% kept HD2 HIS 80 - QD PHE 51 50.000% * 1.5341% (0.22 1.0 1.00 1.39 9.29) = 1.534% kept Peak 78 (6.72, 7.00, 131.27 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 2.89, residual support = 81.7: O T QD PHE 51 - QE PHE 51 50.000% * 90.9010% (0.83 10.0 10.00 2.94 89.23) = 90.901% kept QD TYR 5 - QE PHE 51 50.000% * 9.0990% (0.70 1.0 1.00 2.39 6.82) = 9.099% kept Peak 79 (9.81, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.172, support = 5.65, residual support = 89.2: HN PHE 51 - QD PHE 51 100.000% *100.0000% (0.17 5.65 89.23) = 100.000% kept Peak 80 (8.31, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.521, support = 3.36, residual support = 11.4: HN GLN 56 - QD PHE 51 11.111% * 80.3196% (0.55 3.99 13.84) = 80.320% kept HN ASP- 55 - QD PHE 51 11.111% * 10.5120% (0.22 1.33 2.86) = 10.512% kept HN LEU 28 - QD PHE 51 11.111% * 7.4119% (0.71 0.29 0.02) = 7.412% kept HN MET 102 - QD PHE 51 11.111% * 0.6380% (0.88 0.02 0.02) = 0.638% HN VAL 39 - QD PHE 51 11.111% * 0.5696% (0.78 0.02 0.02) = 0.570% HN SER 103 - QD PHE 51 11.111% * 0.2196% (0.30 0.02 0.02) = 0.220% HN ASP- 112 - QD PHE 51 11.111% * 0.1098% (0.15 0.02 0.02) = 0.110% HN ASP- 83 - QD PHE 51 11.111% * 0.1098% (0.15 0.02 0.02) = 0.110% HN GLU- 101 - QD PHE 51 11.111% * 0.1098% (0.15 0.02 0.02) = 0.110% Peak 81 (6.84, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.26, residual support = 47.9: O QE TYR 77 - QD TYR 77 50.000% * 99.9566% (0.95 10.0 2.26 47.96) = 99.957% kept HE22 GLN 56 - QD TYR 77 50.000% * 0.0434% (0.41 1.0 0.02 0.29) = 0.043% Peak 82 (6.94, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.961, support = 2.19, residual support = 45.3: O QD TYR 77 - QE TYR 77 33.333% * 94.3099% (0.98 10.0 2.26 47.96) = 94.310% kept QD TYR 22 - QE TYR 77 33.333% * 3.5167% (0.89 1.0 0.82 1.98) = 3.517% kept HD22 ASN 88 - QE TYR 77 33.333% * 2.1734% (0.34 1.0 1.32 1.01) = 2.173% kept Peak 83 (7.62, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.581, support = 3.14, residual support = 18.8: HN TYR 77 - QE TYR 77 20.000% * 34.2600% (0.45 4.00 47.96) = 34.260% kept HN PHE 16 - QE TYR 77 20.000% * 26.8175% (0.89 1.56 2.59) = 26.818% kept HN ASP- 75 - QE TYR 77 20.000% * 26.0609% (0.28 4.90 6.07) = 26.061% kept HD21 ASN 88 - QE TYR 77 20.000% * 11.4629% (0.99 0.60 1.01) = 11.463% kept HE21 GLN 56 - QE TYR 77 20.000% * 1.3986% (0.17 0.42 0.29) = 1.399% kept Peak 84 (7.84, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.848, support = 3.75, residual support = 14.1: HN GLY 53 - QE TYR 77 50.000% * 82.6393% (0.87 4.32 16.94) = 82.639% kept HN VAL 97 - QE TYR 77 50.000% * 17.3607% (0.76 1.03 0.31) = 17.361% kept Peak 85 (7.62, 6.94, 131.08 ppm): 5 chemical-shift based assignments, quality = 0.623, support = 3.36, residual support = 22.2: HN TYR 77 - QD TYR 77 20.000% * 42.6505% (0.45 5.37 47.96) = 42.651% kept HN PHE 16 - QD TYR 77 20.000% * 30.7069% (0.90 1.93 2.59) = 30.707% kept HN ASP- 75 - QD TYR 77 20.000% * 13.9444% (0.28 2.83 6.07) = 13.944% kept HD21 ASN 88 - QD TYR 77 20.000% * 11.6812% (0.99 0.66 1.01) = 11.681% kept HE21 GLN 56 - QD TYR 77 20.000% * 1.0169% (0.18 0.33 0.29) = 1.017% kept Peak 86 (8.82, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.644, support = 3.9, residual support = 24.8: HN ARG+ 78 - QD TYR 77 50.000% * 85.4491% (0.61 4.47 28.97) = 85.449% kept HN THR 62 - QD TYR 77 50.000% * 14.5509% (0.87 0.53 0.15) = 14.551% kept Peak 88 (7.30, 6.99, 117.72 ppm): 3 chemical-shift based assignments, quality = 0.61, support = 3.41, residual support = 87.2: O HE1 HIS 80 - HD2 HIS 80 33.333% * 95.4014% (0.61 10.0 3.52 91.38) = 95.401% kept HN THR 14 - HD2 HIS 80 33.333% * 4.5658% (0.57 1.0 1.02 1.53) = 4.566% kept QE PHE 91 - HD2 HIS 80 33.333% * 0.0328% (0.21 1.0 0.02 0.02) = 0.033% Peak 89 (8.39, 7.29, 137.88 ppm): 7 chemical-shift based assignments, quality = 0.461, support = 1.87, residual support = 2.75: HN LEU 50 - HE1 HIS 80 14.286% * 44.0105% (0.72 0.83 2.24) = 44.011% kept HN ALA 13 - HE1 HIS 80 14.286% * 38.5518% (0.14 3.76 3.92) = 38.552% kept HN VAL 4 - HE1 HIS 80 14.286% * 14.6170% (0.51 0.39 1.71) = 14.617% kept HN GLU- 98 - HE1 HIS 80 14.286% * 1.1921% (0.80 0.02 0.02) = 1.192% kept HN ARG+ 110 - HE1 HIS 80 14.286% * 1.0644% (0.72 0.02 0.02) = 1.064% kept HN ASP- 104 - HE1 HIS 80 14.286% * 0.3315% (0.22 0.02 0.02) = 0.331% HN SER 95 - HE1 HIS 80 14.286% * 0.2328% (0.16 0.02 0.02) = 0.233% Peak 90 (7.43, 7.17, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.988, support = 0.996, residual support = 6.98: O HZ2 TRP 117 - HH2 TRP 117 33.333% * 99.6457% (0.99 10.0 1.00 7.00) = 99.646% kept HE21 GLN 49 - HH2 TRP 117 33.333% * 0.2006% (1.00 1.0 0.02 0.02) = 0.201% HN MET 26 - HH2 TRP 117 33.333% * 0.1537% (0.76 1.0 0.02 0.02) = 0.154% Peak 91 (7.17, 7.43, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 1.03, residual support = 7.0: O T HH2 TRP 117 - HZ2 TRP 117 33.333% * 97.0283% (0.97 10.0 10.00 1.00 7.00) = 97.028% kept HD1 TRP 117 - HZ2 TRP 117 33.333% * 2.8877% (0.28 1.0 1.00 2.07 7.00) = 2.888% kept QD PHE 91 - HZ2 TRP 117 33.333% * 0.0840% (0.84 1.0 1.00 0.02 0.02) = 0.084% Peak 92 (6.77, 7.06, 133.29 ppm): 4 chemical-shift based assignments, quality = 0.825, support = 1.02, residual support = 38.3: O T QE TYR 100 - QD TYR 100 25.000% * 84.6584% (0.95 10.0 10.00 1.00 38.84) = 84.658% kept O T QE TYR 107 - QD TYR 107 25.000% * 14.5715% (0.16 10.0 10.00 1.19 37.37) = 14.572% kept T QE TYR 107 - QD TYR 100 25.000% * 0.5428% (0.61 1.0 10.00 0.02 0.02) = 0.543% T QE TYR 100 - QD TYR 107 25.000% * 0.2273% (0.25 1.0 10.00 0.02 0.02) = 0.227% Peak 93 (7.06, 6.76, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.882, support = 1.01, residual support = 38.2: O QD TYR 100 - QE TYR 100 16.667% * 85.7383% (1.00 10.0 1.00 38.84) = 85.738% kept O QD TYR 107 - QE TYR 107 16.667% * 13.0105% (0.13 10.0 1.19 37.37) = 13.010% kept HD22 ASN 29 - QE TYR 100 16.667% * 1.0643% (0.90 1.0 0.14 0.02) = 1.064% kept QD TYR 100 - QE TYR 107 16.667% * 0.0705% (0.41 1.0 0.02 0.02) = 0.070% HD22 ASN 29 - QE TYR 107 16.667% * 0.0634% (0.37 1.0 0.02 0.02) = 0.063% QD TYR 107 - QE TYR 100 16.667% * 0.0530% (0.31 1.0 0.02 0.02) = 0.053% Peak 94 (6.79, 7.08, 133.34 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 1.17, residual support = 37.3: O T QE TYR 107 - QD TYR 107 25.000% * 92.3443% (0.97 10.0 10.00 1.19 37.37) = 92.344% kept O T QE TYR 100 - QD TYR 100 25.000% * 7.1418% (0.07 10.0 10.00 1.00 38.84) = 7.142% kept T QE TYR 100 - QD TYR 107 25.000% * 0.2660% (0.28 1.0 10.00 0.02 0.02) = 0.266% T QE TYR 107 - QD TYR 100 25.000% * 0.2479% (0.26 1.0 10.00 0.02 0.02) = 0.248% Peak 95 (7.08, 6.78, 118.33 ppm): 6 chemical-shift based assignments, quality = 0.919, support = 1.17, residual support = 37.3: O QD TYR 107 - QE TYR 107 16.667% * 90.8621% (1.00 10.0 1.19 37.37) = 90.862% kept O QD TYR 100 - QE TYR 100 16.667% * 8.7020% (0.11 10.0 1.00 38.84) = 8.702% kept HD22 ASN 29 - QE TYR 100 16.667% * 0.2447% (0.23 1.0 0.14 0.02) = 0.245% HD22 ASN 29 - QE TYR 107 16.667% * 0.0862% (0.57 1.0 0.02 0.02) = 0.086% QD TYR 107 - QE TYR 100 16.667% * 0.0626% (0.41 1.0 0.02 0.02) = 0.063% QD TYR 100 - QE TYR 107 16.667% * 0.0423% (0.28 1.0 0.02 0.02) = 0.042% Peak 96 (3.62, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.334, support = 2.25, residual support = 21.4: T HA ALA 24 - QE TYR 5 33.333% * 73.3635% (0.22 10.00 2.45 28.63) = 73.364% kept HA LYS+ 32 - QE TYR 5 33.333% * 21.6337% (0.73 1.00 1.81 1.53) = 21.634% kept HD3 PRO 17 - QE TYR 5 33.333% * 5.0028% (0.28 1.00 1.09 0.37) = 5.003% kept Peak 97 (3.35, 6.44, 118.50 ppm): 1 chemical-shift based assignment, quality = 0.448, support = 5.69, residual support = 30.0: T HA ARG+ 74 - QE TYR 5 100.000% *100.0000% (0.45 10.00 5.69 29.95) = 100.000% kept Peak 98 (2.76, 6.44, 118.50 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.48, residual support = 59.8: HB2 TYR 5 - QE TYR 5 25.000% * 42.1371% (0.49 3.35 103.80) = 42.137% kept HB2 ASP- 6 - QE TYR 5 25.000% * 34.1551% (0.49 2.71 46.82) = 34.155% kept HG2 GLU- 36 - QE TYR 5 25.000% * 14.8188% (1.00 0.57 0.55) = 14.819% kept QB ASN 88 - QE TYR 5 25.000% * 8.8891% (0.53 0.65 0.02) = 8.889% kept Peak 99 (2.62, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.617, support = 2.29, residual support = 26.4: HB3 ASP- 6 - QE TYR 5 10.000% * 30.7039% (0.65 2.33 46.82) = 30.704% kept HB3 ASP- 75 - QE TYR 5 10.000% * 28.2560% (0.38 3.69 39.88) = 28.256% kept HB3 ASP- 70 - QE TYR 5 10.000% * 26.3555% (0.80 1.61 1.97) = 26.355% kept HE2 LYS+ 32 - QE TYR 5 10.000% * 12.4611% (0.73 0.84 1.53) = 12.461% kept QB MET 102 - QE TYR 5 10.000% * 1.4217% (0.76 0.09 0.02) = 1.422% kept QB ASN 29 - QE TYR 5 10.000% * 0.2963% (0.73 0.02 0.02) = 0.296% QE LYS+ 99 - QE TYR 5 10.000% * 0.2803% (0.69 0.02 0.02) = 0.280% HB3 HIS 80 - QE TYR 5 10.000% * 0.0908% (0.22 0.02 3.18) = 0.091% HB3 ASP- 93 - QE TYR 5 10.000% * 0.0715% (0.18 0.02 0.02) = 0.071% QB ASP- 105 - QE TYR 5 10.000% * 0.0630% (0.15 0.02 0.02) = 0.063% Peak 100 (2.21, 6.44, 118.50 ppm): 13 chemical-shift based assignments, quality = 0.507, support = 3.29, residual support = 19.3: T HB2 LEU 68 - QE TYR 5 7.692% * 41.7799% (0.22 10.00 4.81 34.20) = 41.780% kept HG2 GLN 49 - QE TYR 5 7.692% * 15.6379% (0.80 1.00 2.08 1.66) = 15.638% kept HG2 PRO 23 - QE TYR 5 7.692% * 14.3022% (0.97 1.00 1.58 1.91) = 14.302% kept HG LEU 68 - QE TYR 5 7.692% * 12.8827% (0.31 1.00 4.45 34.20) = 12.883% kept HG3 GLU- 36 - QE TYR 5 7.692% * 10.7328% (0.90 1.00 1.28 0.55) = 10.733% kept QG GLU- 89 - QE TYR 5 7.692% * 2.0472% (0.31 1.00 0.71 0.48) = 2.047% kept HG2 GLU- 3 - QE TYR 5 7.692% * 1.1823% (0.38 1.00 0.34 0.02) = 1.182% kept HG3 GLU- 3 - QE TYR 5 7.692% * 1.1823% (0.38 1.00 0.34 0.02) = 1.182% kept QG GLU- 94 - QE TYR 5 7.692% * 0.0771% (0.41 1.00 0.02 0.02) = 0.077% HB2 MET 26 - QE TYR 5 7.692% * 0.0579% (0.31 1.00 0.02 0.02) = 0.058% HG2 MET 46 - QE TYR 5 7.692% * 0.0468% (0.25 1.00 0.02 0.02) = 0.047% HG3 GLU- 19 - QE TYR 5 7.692% * 0.0418% (0.22 1.00 0.02 1.33) = 0.042% QG GLU- 101 - QE TYR 5 7.692% * 0.0290% (0.15 1.00 0.02 0.02) = 0.029% Peak 101 (1.90, 6.44, 118.50 ppm): 9 chemical-shift based assignments, quality = 0.805, support = 1.17, residual support = 0.575: HB3 LYS+ 33 - QE TYR 5 11.111% * 55.8252% (1.00 1.50 0.86) = 55.825% kept QB GLU- 89 - QE TYR 5 11.111% * 19.2491% (0.41 1.26 0.48) = 19.249% kept HB2 LYS+ 66 - QE TYR 5 11.111% * 12.0315% (0.92 0.35 0.02) = 12.031% kept QB GLU- 101 - QE TYR 5 11.111% * 10.0478% (0.57 0.48 0.02) = 10.048% kept HB VAL 39 - QE TYR 5 11.111% * 0.9829% (0.34 0.08 0.02) = 0.983% QB GLU- 98 - QE TYR 5 11.111% * 0.6406% (0.22 0.08 0.02) = 0.641% QB GLU- 94 - QE TYR 5 11.111% * 0.6229% (0.84 0.02 0.02) = 0.623% HB3 GLN 56 - QE TYR 5 11.111% * 0.4524% (0.61 0.02 0.02) = 0.452% HB3 GLU- 19 - QE TYR 5 11.111% * 0.1476% (0.20 0.02 1.33) = 0.148% Peak 102 (1.61, 6.44, 118.50 ppm): 12 chemical-shift based assignments, quality = 0.758, support = 2.5, residual support = 15.4: HB VAL 73 - QE TYR 5 8.333% * 50.0972% (0.84 4.06 28.97) = 50.097% kept HB3 LYS+ 58 - QE TYR 5 8.333% * 13.5922% (0.93 0.99 2.61) = 13.592% kept QG2 THR 10 - QE TYR 5 8.333% * 11.5824% (0.69 1.13 2.92) = 11.582% kept HB3 GLN 49 - QE TYR 5 8.333% * 9.3921% (0.45 1.42 1.66) = 9.392% kept HB3 LEU 37 - QE TYR 5 8.333% * 5.4165% (0.76 0.48 0.02) = 5.416% kept QD LYS+ 66 - QE TYR 5 8.333% * 4.3261% (0.49 0.60 0.02) = 4.326% kept HD3 LYS+ 34 - QE TYR 5 8.333% * 1.8959% (0.65 0.20 0.02) = 1.896% kept HB2 ARG+ 47 - QE TYR 5 8.333% * 1.8531% (0.38 0.33 0.02) = 1.853% kept HG2 LYS+ 34 - QE TYR 5 8.333% * 1.6593% (0.57 0.20 0.02) = 1.659% kept QD LYS+ 92 - QE TYR 5 8.333% * 0.0738% (0.25 0.02 0.02) = 0.074% QD LYS+ 120 - QE TYR 5 8.333% * 0.0659% (0.22 0.02 0.02) = 0.066% QD LYS+ 119 - QE TYR 5 8.333% * 0.0456% (0.15 0.02 0.02) = 0.046% Peak 103 (1.15, 6.44, 118.50 ppm): 10 chemical-shift based assignments, quality = 0.524, support = 4.42, residual support = 29.6: T HB3 LEU 68 - QE TYR 5 10.000% * 54.3245% (0.31 10.00 4.86 34.20) = 54.325% kept HG2 ARG+ 74 - QE TYR 5 10.000% * 35.9826% (0.87 1.00 4.71 29.95) = 35.983% kept QG2 THR 10 - QE TYR 5 10.000% * 4.0548% (0.41 1.00 1.13 2.92) = 4.055% kept HB3 LEU 57 - QE TYR 5 10.000% * 3.4202% (0.65 1.00 0.60 1.14) = 3.420% kept HG3 ARG+ 78 - QE TYR 5 10.000% * 1.9388% (0.31 1.00 0.71 6.85) = 1.939% kept QG2 THR 111 - QE TYR 5 10.000% * 0.1470% (0.84 1.00 0.02 0.02) = 0.147% QG2 THR 14 - QE TYR 5 10.000% * 0.0392% (0.22 1.00 0.02 0.02) = 0.039% QG2 THR 2 - QE TYR 5 10.000% * 0.0348% (0.20 1.00 0.02 0.02) = 0.035% QG LYS+ 118 - QE TYR 5 10.000% * 0.0308% (0.18 1.00 0.02 0.02) = 0.031% QG2 THR 42 - QE TYR 5 10.000% * 0.0272% (0.15 1.00 0.02 0.02) = 0.027% Peak 104 (0.88, 6.44, 118.50 ppm): 6 chemical-shift based assignments, quality = 0.584, support = 2.55, residual support = 11.3: T QD1 LEU 50 - QE TYR 5 16.667% * 85.5195% (0.61 10.00 2.50 9.78) = 85.519% kept QD1 LEU 68 - QE TYR 5 16.667% * 7.9303% (0.25 1.00 4.51 34.20) = 7.930% kept QD1 LEU 7 - QE TYR 5 16.667% * 5.4950% (0.84 1.00 0.93 4.40) = 5.495% kept QD2 LEU 37 - QE TYR 5 16.667% * 0.4634% (0.31 1.00 0.21 0.02) = 0.463% QG2 VAL 38 - QE TYR 5 16.667% * 0.4536% (0.76 1.00 0.08 0.02) = 0.454% QG1 VAL 114 - QE TYR 5 16.667% * 0.1382% (0.98 1.00 0.02 0.02) = 0.138% Peak 105 (0.67, 6.44, 118.50 ppm): 3 chemical-shift based assignments, quality = 0.722, support = 1.95, residual support = 3.56: QD1 ILE 48 - QE TYR 5 33.333% * 50.4826% (0.65 2.18 4.14) = 50.483% kept QD1 LEU 31 - QE TYR 5 33.333% * 49.4070% (0.80 1.73 2.98) = 49.407% kept QG1 VAL 82 - QE TYR 5 33.333% * 0.1103% (0.15 0.02 0.02) = 0.110% Peak 106 (5.02, 7.27, 132.58 ppm): 2 chemical-shift based assignments, quality = 0.748, support = 7.4, residual support = 110.2: HA PHE 16 - QD PHE 16 50.000% * 99.8911% (0.75 7.41 110.29) = 99.891% kept HA GLU- 8 - QD PHE 16 50.000% * 0.1089% (0.30 0.02 0.02) = 0.109% Peak 107 (4.65, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.654, support = 4.37, residual support = 74.1: HA PRO 17 - QD PHE 16 16.667% * 56.3621% (0.71 5.50 121.33) = 56.362% kept HA ASP- 15 - QD PHE 16 16.667% * 30.3674% (0.55 3.80 17.86) = 30.367% kept HA MET 18 - QD PHE 16 16.667% * 5.8598% (0.24 1.66 4.25) = 5.860% kept HA LEU 61 - QD PHE 16 16.667% * 5.0329% (0.95 0.37 0.02) = 5.033% kept HA SER 67 - QD PHE 16 16.667% * 1.2256% (0.95 0.09 0.14) = 1.226% kept HA ARG+ 47 - QD PHE 16 16.667% * 1.1522% (0.97 0.08 0.02) = 1.152% kept Peak 108 (4.21, 7.27, 132.58 ppm): 10 chemical-shift based assignments, quality = 0.768, support = 0.541, residual support = 0.295: HA THR 2 - QD PHE 16 10.000% * 49.3056% (0.75 0.83 0.39) = 49.306% kept HB THR 2 - QD PHE 16 10.000% * 24.6728% (0.96 0.32 0.39) = 24.673% kept HA GLU- 3 - QD PHE 16 10.000% * 12.4827% (0.44 0.36 0.02) = 12.483% kept HA LYS+ 92 - QD PHE 16 10.000% * 7.8530% (0.96 0.10 0.02) = 7.853% kept HA LYS+ 99 - QD PHE 16 10.000% * 1.5291% (0.96 0.02 0.02) = 1.529% kept HA1 GLY 76 - QD PHE 16 10.000% * 1.1328% (0.71 0.02 0.02) = 1.133% kept HB THR 85 - QD PHE 16 10.000% * 1.1328% (0.71 0.02 0.02) = 1.133% kept HA ALA 116 - QD PHE 16 10.000% * 0.8832% (0.55 0.02 0.02) = 0.883% HA THR 85 - QD PHE 16 10.000% * 0.6994% (0.44 0.02 0.02) = 0.699% HA GLU- 101 - QD PHE 16 10.000% * 0.3087% (0.19 0.02 0.02) = 0.309% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 110 (3.60, 7.27, 132.58 ppm): 3 chemical-shift based assignments, quality = 0.875, support = 6.47, residual support = 111.6: T HD3 PRO 17 - QD PHE 16 33.333% * 91.9502% (0.88 10.00 6.92 121.33) = 91.950% kept HA LYS+ 32 - QD PHE 16 33.333% * 7.1894% (0.93 1.00 1.48 0.24) = 7.189% kept HA ALA 24 - QD PHE 16 33.333% * 0.8605% (0.82 1.00 0.20 0.02) = 0.860% Peak 111 (3.86, 7.27, 132.58 ppm): 11 chemical-shift based assignments, quality = 0.657, support = 6.21, residual support = 101.2: T HD2 PRO 17 - QD PHE 16 9.091% * 83.2373% (0.63 10.00 7.18 121.33) = 83.237% kept HA VAL 39 - QD PHE 16 9.091% * 10.4930% (0.82 1.00 1.95 1.50) = 10.493% kept QB SER 95 - QD PHE 16 9.091% * 2.4978% (0.88 1.00 0.43 0.02) = 2.498% kept HB THR 41 - QD PHE 16 9.091% * 1.9140% (0.88 1.00 0.33 0.02) = 1.914% kept HA LEU 68 - QD PHE 16 9.091% * 1.0710% (0.44 1.00 0.37 0.13) = 1.071% kept HB3 SER 67 - QD PHE 16 9.091% * 0.3276% (0.55 1.00 0.09 0.14) = 0.328% HB3 SER 45 - QD PHE 16 9.091% * 0.2375% (0.44 1.00 0.08 0.02) = 0.237% HA1 GLY 108 - QD PHE 16 9.091% * 0.0832% (0.63 1.00 0.02 0.02) = 0.083% QB SER 103 - QD PHE 16 9.091% * 0.0728% (0.55 1.00 0.02 0.02) = 0.073% HA1 GLY 64 - QD PHE 16 9.091% * 0.0483% (0.37 1.00 0.02 0.02) = 0.048% QB SER 113 - QD PHE 16 9.091% * 0.0174% (0.13 1.00 0.02 0.02) = 0.017% Peak 112 (3.16, 7.27, 132.58 ppm): 2 chemical-shift based assignments, quality = 0.439, support = 6.26, residual support = 110.2: O T HB2 PHE 16 - QD PHE 16 50.000% * 99.9001% (0.44 10.0 10.00 6.26 110.29) = 99.900% kept HB2 TYR 22 - QD PHE 16 50.000% * 0.0999% (0.44 1.0 1.00 0.02 0.02) = 0.100% Peak 113 (2.94, 7.27, 132.58 ppm): 11 chemical-shift based assignments, quality = 0.383, support = 5.98, residual support = 95.4: O T HB3 PHE 16 - QD PHE 16 9.091% * 86.4626% (0.33 10.0 10.00 6.85 110.29) = 86.463% kept HD3 LYS+ 33 - QD PHE 16 9.091% * 4.7333% (0.97 1.0 1.00 0.38 0.16) = 4.733% kept HE2 LYS+ 33 - QD PHE 16 9.091% * 4.2978% (0.97 1.0 1.00 0.34 0.16) = 4.298% kept HB2 ASP- 70 - QD PHE 16 9.091% * 2.4012% (0.24 1.0 1.00 0.76 0.02) = 2.401% kept HB2 ASP- 63 - QD PHE 16 9.091% * 0.9291% (0.24 1.0 1.00 0.29 0.02) = 0.929% HE3 LYS+ 58 - QD PHE 16 9.091% * 0.2512% (0.97 1.0 1.00 0.02 0.02) = 0.251% HB2 PHE 51 - QD PHE 16 9.091% * 0.2446% (0.95 1.0 1.00 0.02 0.02) = 0.245% HB3 TYR 107 - QD PHE 16 9.091% * 0.2398% (0.93 1.0 1.00 0.02 0.02) = 0.240% HG2 MET 26 - QD PHE 16 9.091% * 0.2030% (0.78 1.0 1.00 0.02 0.02) = 0.203% HB2 ASP- 55 - QD PHE 16 9.091% * 0.1741% (0.67 1.0 1.00 0.02 0.02) = 0.174% HB2 ASP- 30 - QD PHE 16 9.091% * 0.0632% (0.24 1.0 1.00 0.02 0.02) = 0.063% Peak 114 (2.59, 7.27, 132.58 ppm): 8 chemical-shift based assignments, quality = 0.808, support = 1.26, residual support = 2.1: QG MET 18 - QD PHE 16 12.500% * 46.6724% (0.78 2.10 4.25) = 46.672% kept HB3 HIS 80 - QD PHE 16 12.500% * 15.5343% (0.85 0.65 0.10) = 15.534% kept HB3 TYR 5 - QD PHE 16 12.500% * 13.4758% (0.97 0.49 0.73) = 13.476% kept HB3 ASP- 75 - QD PHE 16 12.500% * 11.1410% (0.67 0.58 0.02) = 11.141% kept HB3 ASP- 93 - QD PHE 16 12.500% * 10.9841% (0.90 0.43 0.02) = 10.984% kept HB3 ASP- 6 - QD PHE 16 12.500% * 1.0312% (0.40 0.09 0.02) = 1.031% kept QE LYS+ 99 - QD PHE 16 12.500% * 0.9720% (0.37 0.09 0.02) = 0.972% QB ASN 29 - QD PHE 16 12.500% * 0.1891% (0.33 0.02 0.02) = 0.189% Peak 115 (2.48, 7.27, 132.58 ppm): 5 chemical-shift based assignments, quality = 0.619, support = 1.81, residual support = 7.89: T HB3 ASP- 90 - QD PHE 16 20.000% * 68.7013% (0.52 10.00 1.30 4.07) = 68.701% kept QB ASP- 15 - QD PHE 16 20.000% * 28.4908% (0.88 1.00 3.17 17.86) = 28.491% kept HB3 ASP- 63 - QD PHE 16 20.000% * 1.3934% (0.40 1.00 0.34 0.02) = 1.393% kept HB3 ASP- 54 - QD PHE 16 20.000% * 1.3461% (0.67 1.00 0.20 0.15) = 1.346% kept HB3 ASP- 30 - QD PHE 16 20.000% * 0.0683% (0.33 1.00 0.02 0.02) = 0.068% Peak 116 (2.03, 7.27, 132.58 ppm): 12 chemical-shift based assignments, quality = 0.876, support = 0.867, residual support = 1.62: QB MET 18 - QD PHE 16 8.333% * 33.7179% (0.96 1.00 1.19 4.25) = 33.718% kept HB ILE 79 - QD PHE 16 8.333% * 30.2595% (0.88 1.00 1.17 0.57) = 30.260% kept HB VAL 97 - QD PHE 16 8.333% * 10.4311% (0.98 1.00 0.36 0.02) = 10.431% kept QG MET 96 - QD PHE 16 8.333% * 10.2314% (0.96 1.00 0.36 0.14) = 10.231% kept QB LYS+ 99 - QD PHE 16 8.333% * 7.6258% (0.88 1.00 0.30 0.02) = 7.626% kept HB3 LYS+ 34 - QD PHE 16 8.333% * 2.5169% (0.30 1.00 0.28 0.02) = 2.517% kept T HG3 MET 46 - QD PHE 16 8.333% * 2.1608% (0.37 10.00 0.02 0.02) = 2.161% kept HB ILE 9 - QD PHE 16 8.333% * 1.6087% (0.19 1.00 0.28 0.02) = 1.609% kept HB VAL 114 - QD PHE 16 8.333% * 0.5446% (0.93 1.00 0.02 0.02) = 0.545% HG3 GLN 49 - QD PHE 16 8.333% * 0.4994% (0.85 1.00 0.02 0.02) = 0.499% HG3 GLU- 60 - QD PHE 16 8.333% * 0.3260% (0.55 1.00 0.02 0.02) = 0.326% HB2 GLN 56 - QD PHE 16 8.333% * 0.0779% (0.13 1.00 0.02 0.02) = 0.078% Peak 117 (0.91, 7.27, 132.58 ppm): 6 chemical-shift based assignments, quality = 0.864, support = 0.645, residual support = 0.733: QG1 VAL 39 - QD PHE 16 16.667% * 47.5509% (0.90 0.94 1.50) = 47.551% kept QG1 VAL 73 - QD PHE 16 16.667% * 23.9462% (0.90 0.47 0.02) = 23.946% kept QG1 VAL 97 - QD PHE 16 16.667% * 17.4673% (0.90 0.35 0.02) = 17.467% kept QG2 VAL 38 - QD PHE 16 16.667% * 7.9889% (0.59 0.24 0.12) = 7.989% kept QD1 LEU 37 - QD PHE 16 16.667% * 2.7095% (0.44 0.11 0.02) = 2.709% kept QG1 VAL 114 - QD PHE 16 16.667% * 0.3372% (0.30 0.02 0.02) = 0.337% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 118 (1.15, 7.27, 132.58 ppm): 9 chemical-shift based assignments, quality = 0.528, support = 1.47, residual support = 2.18: HG3 ARG+ 78 - QD PHE 16 11.111% * 38.5854% (0.59 1.81 2.35) = 38.585% kept QG2 THR 14 - QD PHE 16 11.111% * 30.9738% (0.48 1.81 3.87) = 30.974% kept QG2 THR 2 - QD PHE 16 11.111% * 14.4210% (0.44 0.91 0.39) = 14.421% kept HB3 LEU 68 - QD PHE 16 11.111% * 12.8238% (0.59 0.60 0.13) = 12.824% kept HG2 ARG+ 74 - QD PHE 16 11.111% * 2.0951% (0.55 0.11 0.02) = 2.095% kept QG2 THR 111 - QD PHE 16 11.111% * 0.3708% (0.52 0.02 0.02) = 0.371% QG2 THR 10 - QD PHE 16 11.111% * 0.2722% (0.38 0.02 0.02) = 0.272% HB3 LEU 57 - QD PHE 16 11.111% * 0.2404% (0.33 0.02 0.02) = 0.240% HB3 LYS+ 20 - QD PHE 16 11.111% * 0.2175% (0.30 0.02 0.02) = 0.218% Peak 119 (3.88, 7.35, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.864, support = 0.983, residual support = 1.34: T HA VAL 39 - QE PHE 16 11.111% * 88.4658% (0.87 10.00 1.06 1.50) = 88.466% kept HA LEU 68 - QE PHE 16 11.111% * 5.5142% (0.99 1.00 0.58 0.13) = 5.514% kept QB SER 95 - QE PHE 16 11.111% * 2.8075% (0.80 1.00 0.36 0.02) = 2.807% kept HB3 SER 67 - QE PHE 16 11.111% * 1.3448% (1.00 1.00 0.14 0.14) = 1.345% kept HA VAL 38 - QE PHE 16 11.111% * 1.2243% (0.49 1.00 0.26 0.12) = 1.224% kept HB3 SER 45 - QE PHE 16 11.111% * 0.1910% (0.99 1.00 0.02 0.02) = 0.191% HA1 GLY 108 - QE PHE 16 11.111% * 0.1889% (0.98 1.00 0.02 0.02) = 0.189% HB THR 41 - QE PHE 16 11.111% * 0.1543% (0.80 1.00 0.02 0.02) = 0.154% HA LYS+ 33 - QE PHE 16 11.111% * 0.1091% (0.57 1.00 0.02 0.16) = 0.109% Peak 120 (2.58, 7.35, 131.43 ppm): 7 chemical-shift based assignments, quality = 0.791, support = 0.515, residual support = 2.07: QG MET 18 - QE PHE 16 14.286% * 44.7985% (1.00 0.66 4.25) = 44.798% kept HB3 TYR 5 - QE PHE 16 14.286% * 20.2212% (0.76 0.39 0.73) = 20.221% kept HB3 ASP- 93 - QE PHE 16 14.286% * 18.2206% (0.61 0.44 0.02) = 18.221% kept HB3 HIS 80 - QE PHE 16 14.286% * 14.6713% (0.53 0.41 0.10) = 14.671% kept HB3 ASP- 6 - QE PHE 16 14.286% * 1.2024% (0.15 0.11 0.02) = 1.202% kept HB3 ASP- 75 - QE PHE 16 14.286% * 0.4651% (0.34 0.02 0.02) = 0.465% HB3 ASP- 44 - QE PHE 16 14.286% * 0.4208% (0.31 0.02 0.15) = 0.421% Peak 121 (5.27, 6.93, 132.64 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 6.99, residual support = 159.3: T HA TYR 22 - QD TYR 22 100.000% *100.0000% (0.28 10.00 6.99 159.32) = 100.000% kept Peak 122 (4.06, 6.93, 132.64 ppm): 5 chemical-shift based assignments, quality = 0.338, support = 6.12, residual support = 98.1: T HD2 PRO 23 - QD TYR 22 20.000% * 99.0508% (0.34 10.00 6.18 99.07) = 99.051% kept HB THR 106 - QD TYR 22 20.000% * 0.2904% (1.00 1.00 0.02 0.02) = 0.290% HB2 SER 45 - QD TYR 22 20.000% * 0.2519% (0.87 1.00 0.02 0.02) = 0.252% HA1 GLY 40 - QD TYR 22 20.000% * 0.2425% (0.84 1.00 0.02 0.02) = 0.243% HA1 GLY 25 - QD TYR 22 20.000% * 0.1644% (0.57 1.00 0.02 0.02) = 0.164% Peak 123 (3.95, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.885, support = 0.324, residual support = 0.0682: HA LEU 28 - QD TYR 22 25.000% * 42.3560% (0.90 0.40 0.13) = 42.356% kept HA GLU- 36 - QD TYR 22 25.000% * 38.1112% (0.92 0.35 0.02) = 38.111% kept QA GLY 87 - QD TYR 22 25.000% * 14.3766% (0.95 0.13 0.02) = 14.377% kept QA GLY 86 - QD TYR 22 25.000% * 5.1563% (0.34 0.13 0.02) = 5.156% kept Not enough support, support cutoff is 0.46 Peak unassigned. Peak 124 (3.19, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 6.27, residual support = 159.3: O T HB2 TYR 22 - QD TYR 22 50.000% * 99.9781% (0.80 10.0 10.00 6.27 159.32) = 99.978% kept QB TRP 117 - QD TYR 22 50.000% * 0.0219% (0.18 1.0 1.00 0.02 0.02) = 0.022% Peak 125 (5.27, 6.50, 117.69 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 6.49, residual support = 159.3: HA TYR 22 - QE TYR 22 100.000% *100.0000% (0.28 6.49 159.32) = 100.000% kept Peak 126 (4.81, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.937, support = 0.462, residual support = 0.55: HA GLN 49 - QE TYR 22 50.000% * 98.4842% (0.95 0.47 0.55) = 98.484% kept HA ASN 12 - QE TYR 22 50.000% * 1.5158% (0.34 0.02 0.57) = 1.516% kept Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 127 (4.52, 6.50, 117.69 ppm): 11 chemical-shift based assignments, quality = 0.889, support = 3.88, residual support = 56.2: HA LYS+ 20 - QE TYR 22 9.091% * 52.6546% (0.87 4.72 27.87) = 52.655% kept HA PRO 23 - QE TYR 22 9.091% * 41.8187% (1.00 3.26 99.07) = 41.819% kept HB THR 10 - QE TYR 22 9.091% * 2.4301% (0.18 1.08 2.81) = 2.430% kept HB THR 11 - QE TYR 22 9.091% * 1.5067% (0.69 0.17 0.02) = 1.507% kept HA SER 45 - QE TYR 22 9.091% * 0.8367% (0.84 0.08 0.02) = 0.837% HA PHE 91 - QE TYR 22 9.091% * 0.2059% (0.80 0.02 0.02) = 0.206% HA THR 41 - QE TYR 22 9.091% * 0.1456% (0.57 0.02 0.02) = 0.146% HA ASP- 93 - QE TYR 22 9.091% * 0.1353% (0.53 0.02 0.02) = 0.135% HA MET 96 - QE TYR 22 9.091% * 0.1057% (0.41 0.02 0.02) = 0.106% HA TYR 100 - QE TYR 22 9.091% * 0.0965% (0.38 0.02 0.02) = 0.097% HA THR 14 - QE TYR 22 9.091% * 0.0641% (0.25 0.02 0.02) = 0.064% Peak 128 (4.10, 6.50, 117.69 ppm): 6 chemical-shift based assignments, quality = 0.436, support = 5.57, residual support = 50.1: HA LYS+ 34 - QE TYR 22 16.667% * 97.2167% (0.45 5.73 51.51) = 97.217% kept HA THR 106 - QE TYR 22 16.667% * 0.7502% (0.99 0.02 0.02) = 0.750% HA LYS+ 120 - QE TYR 22 16.667% * 0.7502% (0.99 0.02 0.02) = 0.750% HB2 SER 45 - QE TYR 22 16.667% * 0.7350% (0.25 0.08 0.02) = 0.735% HA1 GLY 25 - QE TYR 22 16.667% * 0.3982% (0.53 0.02 0.02) = 0.398% HA LYS+ 119 - QE TYR 22 16.667% * 0.1498% (0.20 0.02 0.02) = 0.150% Peak 129 (3.19, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.8, support = 5.37, residual support = 159.2: HB2 TYR 22 - QE TYR 22 50.000% * 99.9186% (0.80 5.37 159.32) = 99.919% kept QB TRP 117 - QE TYR 22 50.000% * 0.0814% (0.18 0.02 0.02) = 0.081% Peak 130 (2.27, 6.93, 132.64 ppm): 4 chemical-shift based assignments, quality = 0.802, support = 5.58, residual support = 145.4: O T HB3 TYR 22 - QD TYR 22 25.000% * 91.1684% (0.80 10.0 10.00 6.03 159.32) = 91.168% kept HG2 GLU- 19 - QD TYR 22 25.000% * 5.0206% (0.99 1.0 1.00 0.89 1.72) = 5.021% kept HB2 GLN 49 - QD TYR 22 25.000% * 3.7284% (0.61 1.0 1.00 1.08 0.55) = 3.728% kept HB VAL 84 - QD TYR 22 25.000% * 0.0827% (0.73 1.0 1.00 0.02 0.02) = 0.083% Peak 131 (2.02, 6.93, 132.64 ppm): 14 chemical-shift based assignments, quality = 0.677, support = 0.982, residual support = 24.9: HB3 LYS+ 34 - QD TYR 22 7.143% * 46.8406% (0.84 1.43 51.51) = 46.841% kept HB ILE 9 - QD TYR 22 7.143% * 18.9177% (0.69 0.70 2.43) = 18.918% kept HB2 GLU- 19 - QD TYR 22 7.143% * 14.6478% (0.41 0.91 1.72) = 14.648% kept HB ILE 79 - QD TYR 22 7.143% * 8.2061% (0.90 0.23 0.02) = 8.206% kept HG3 GLN 49 - QD TYR 22 7.143% * 6.3599% (0.34 0.47 0.55) = 6.360% kept HG3 GLU- 60 - QD TYR 22 7.143% * 0.7796% (0.99 0.02 0.02) = 0.780% HG3 MET 46 - QD TYR 22 7.143% * 0.7055% (0.90 0.02 0.78) = 0.705% QB LYS+ 99 - QD TYR 22 7.143% * 0.7055% (0.90 0.02 0.12) = 0.705% HB VAL 114 - QD TYR 22 7.143% * 0.6570% (0.84 0.02 0.02) = 0.657% QB MET 18 - QD TYR 22 7.143% * 0.6011% (0.76 0.02 0.13) = 0.601% HB VAL 97 - QD TYR 22 7.143% * 0.4771% (0.61 0.02 0.02) = 0.477% QG MET 102 - QD TYR 22 7.143% * 0.4453% (0.57 0.02 0.02) = 0.445% QG MET 96 - QD TYR 22 7.143% * 0.4139% (0.53 0.02 0.02) = 0.414% HB3 MET 26 - QD TYR 22 7.143% * 0.2428% (0.31 0.02 0.02) = 0.243% Peak 132 (1.84, 6.93, 132.64 ppm): 13 chemical-shift based assignments, quality = 0.817, support = 2.33, residual support = 10.0: T HB2 LEU 50 - QD TYR 22 7.692% * 75.6329% (0.92 10.00 2.34 11.33) = 75.633% kept HG LEU 35 - QD TYR 22 7.692% * 5.7568% (0.41 1.00 3.42 11.88) = 5.757% kept HB2 LEU 35 - QD TYR 22 7.692% * 5.6184% (0.41 1.00 3.34 11.88) = 5.618% kept HG2 LYS+ 32 - QD TYR 22 7.692% * 5.2730% (0.84 1.00 1.54 0.45) = 5.273% kept HB3 MET 46 - QD TYR 22 7.692% * 2.5377% (0.25 1.00 2.48 0.78) = 2.538% kept QB LYS+ 32 - QD TYR 22 7.692% * 2.3599% (0.84 1.00 0.69 0.45) = 2.360% kept QG2 THR 10 - QD TYR 22 7.692% * 1.0153% (0.15 1.00 1.67 2.81) = 1.015% kept HB3 LYS+ 58 - QD TYR 22 7.692% * 0.9067% (0.19 1.00 1.15 0.79) = 0.907% HB2 LYS+ 58 - QD TYR 22 7.692% * 0.7308% (0.45 1.00 0.40 0.79) = 0.731% HB VAL 82 - QD TYR 22 7.692% * 0.0684% (0.84 1.00 0.02 0.02) = 0.068% HG3 PRO 17 - QD TYR 22 7.692% * 0.0656% (0.80 1.00 0.02 0.02) = 0.066% QB GLU- 60 - QD TYR 22 7.692% * 0.0182% (0.22 1.00 0.02 0.02) = 0.018% HB2 LYS+ 69 - QD TYR 22 7.692% * 0.0162% (0.20 1.00 0.02 0.02) = 0.016% Peak 133 (1.67, 6.93, 132.64 ppm): 6 chemical-shift based assignments, quality = 0.438, support = 2.79, residual support = 17.0: T HB2 LEU 7 - QD TYR 22 16.667% * 64.0206% (0.31 10.00 3.39 21.67) = 64.021% kept HG LEU 7 - QD TYR 22 16.667% * 12.8394% (0.49 1.00 2.54 21.67) = 12.839% kept HB3 LYS+ 58 - QD TYR 22 16.667% * 11.7702% (0.98 1.00 1.15 0.79) = 11.770% kept QG2 THR 10 - QD TYR 22 16.667% * 9.0162% (0.52 1.00 1.67 2.81) = 9.016% kept QD LYS+ 99 - QD TYR 22 16.667% * 2.2362% (0.69 1.00 0.31 0.12) = 2.236% kept QB LYS+ 118 - QD TYR 22 16.667% * 0.1174% (0.57 1.00 0.02 0.02) = 0.117% Peak 134 (1.35, 6.93, 132.64 ppm): 11 chemical-shift based assignments, quality = 0.81, support = 2.05, residual support = 16.5: HB2 LYS+ 20 - QD TYR 22 9.091% * 30.1454% (1.00 2.61 27.87) = 30.145% kept HB3 LEU 7 - QD TYR 22 9.091% * 23.6653% (0.65 3.16 21.67) = 23.665% kept QG2 THR 10 - QD TYR 22 9.091% * 17.6738% (0.92 1.67 2.81) = 17.674% kept HB3 LEU 28 - QD TYR 22 9.091% * 6.8284% (1.00 0.59 0.13) = 6.828% kept HB3 LEU 35 - QD TYR 22 9.091% * 6.1131% (0.76 0.69 11.88) = 6.113% kept HG2 LYS+ 20 - QD TYR 22 9.091% * 6.0459% (0.34 1.53 27.87) = 6.046% kept HG3 ARG+ 47 - QD TYR 22 9.091% * 5.3766% (0.87 0.54 0.02) = 5.377% kept HG3 LYS+ 58 - QD TYR 22 9.091% * 1.8949% (0.41 0.40 0.79) = 1.895% kept HG LEU 28 - QD TYR 22 9.091% * 1.8786% (0.22 0.73 0.13) = 1.879% kept QG LYS+ 109 - QD TYR 22 9.091% * 0.2010% (0.87 0.02 0.02) = 0.201% QG LYS+ 120 - QD TYR 22 9.091% * 0.1770% (0.76 0.02 0.02) = 0.177% Peak 135 (1.13, 6.93, 132.64 ppm): 8 chemical-shift based assignments, quality = 0.822, support = 2.25, residual support = 13.9: HB3 LYS+ 20 - QD TYR 22 12.500% * 37.4055% (0.87 3.39 27.87) = 37.406% kept HG3 ARG+ 78 - QD TYR 22 12.500% * 20.2468% (1.00 1.59 1.08) = 20.247% kept HB3 LEU 68 - QD TYR 22 12.500% * 17.7968% (1.00 1.40 2.35) = 17.797% kept HG3 LYS+ 20 - QD TYR 22 12.500% * 9.4737% (0.28 2.68 27.87) = 9.474% kept QG2 THR 10 - QD TYR 22 12.500% * 7.3875% (0.35 1.67 2.81) = 7.387% kept QG2 THR 2 - QD TYR 22 12.500% * 5.5461% (0.97 0.45 0.02) = 5.546% kept QG2 THR 14 - QD TYR 22 12.500% * 1.1624% (0.98 0.09 0.02) = 1.162% kept QG2 THR 11 - QD TYR 22 12.500% * 0.9811% (0.20 0.39 0.02) = 0.981% Peak 136 (0.87, 6.93, 132.64 ppm): 10 chemical-shift based assignments, quality = 0.859, support = 4.76, residual support = 12.6: T QD1 LEU 50 - QD TYR 22 10.000% * 67.2807% (0.87 10.00 4.91 11.33) = 67.281% kept QD1 LEU 7 - QD TYR 22 10.000% * 21.8546% (0.99 1.00 5.69 21.67) = 21.855% kept QD1 LEU 68 - QD TYR 22 10.000% * 4.9309% (0.49 1.00 2.61 2.35) = 4.931% kept QD2 LEU 37 - QD TYR 22 10.000% * 4.4078% (0.57 1.00 2.01 1.89) = 4.408% kept QG1 VAL 114 - QD TYR 22 10.000% * 1.1855% (0.80 1.00 0.38 0.02) = 1.186% kept QG2 VAL 38 - QD TYR 22 10.000% * 0.1509% (0.49 1.00 0.08 0.02) = 0.151% QD1 ILE 9 - QD TYR 22 10.000% * 0.1487% (0.25 1.00 0.15 2.43) = 0.149% QG1 VAL 84 - QD TYR 22 10.000% * 0.0153% (0.20 1.00 0.02 0.02) = 0.015% QG2 ILE 9 - QD TYR 22 10.000% * 0.0136% (0.18 1.00 0.02 2.43) = 0.014% QG2 VAL 39 - QD TYR 22 10.000% * 0.0120% (0.15 1.00 0.02 0.02) = 0.012% Peak 137 (0.36, 6.93, 132.64 ppm): 2 chemical-shift based assignments, quality = 0.551, support = 1.32, residual support = 2.95: T HB3 ARG+ 74 - QD TYR 22 50.000% * 54.6326% (0.80 10.00 0.75 1.29) = 54.633% kept T QD2 LEU 31 - QD TYR 22 50.000% * 45.3674% (0.25 10.00 2.00 4.93) = 45.367% kept Peak 138 (2.27, 6.50, 117.69 ppm): 4 chemical-shift based assignments, quality = 0.948, support = 3.89, residual support = 109.9: HB3 TYR 22 - QE TYR 22 25.000% * 68.7346% (0.97 5.08 159.32) = 68.735% kept HG2 GLU- 19 - QE TYR 22 25.000% * 19.8530% (0.97 1.47 1.72) = 19.853% kept HB2 GLN 49 - QE TYR 22 25.000% * 11.1537% (0.84 0.95 0.55) = 11.154% kept HB VAL 84 - QE TYR 22 25.000% * 0.2587% (0.92 0.02 0.02) = 0.259% Peak 139 (2.02, 6.50, 117.69 ppm): 14 chemical-shift based assignments, quality = 0.785, support = 6.45, residual support = 40.9: T HB3 LYS+ 34 - QE TYR 22 7.143% * 78.9558% (0.84 10.00 7.76 51.51) = 78.956% kept HB2 GLU- 19 - QE TYR 22 7.143% * 5.8419% (0.41 1.00 3.01 1.72) = 5.842% kept HB ILE 9 - QE TYR 22 7.143% * 5.1818% (0.69 1.00 1.60 2.43) = 5.182% kept HG3 MET 46 - QE TYR 22 7.143% * 3.8559% (0.90 1.00 0.91 0.78) = 3.856% kept HG3 GLN 49 - QE TYR 22 7.143% * 1.9646% (0.34 1.00 1.22 0.55) = 1.965% kept HG3 GLU- 60 - QE TYR 22 7.143% * 1.5302% (0.99 1.00 0.33 0.02) = 1.530% kept HB VAL 114 - QE TYR 22 7.143% * 1.1017% (0.84 1.00 0.28 0.02) = 1.102% kept HB ILE 79 - QE TYR 22 7.143% * 0.7737% (0.90 1.00 0.18 0.02) = 0.774% T QG MET 96 - QE TYR 22 7.143% * 0.4973% (0.53 10.00 0.02 0.02) = 0.497% QB LYS+ 99 - QE TYR 22 7.143% * 0.0848% (0.90 1.00 0.02 0.12) = 0.085% QB MET 18 - QE TYR 22 7.143% * 0.0722% (0.76 1.00 0.02 0.13) = 0.072% HB VAL 97 - QE TYR 22 7.143% * 0.0573% (0.61 1.00 0.02 0.02) = 0.057% QG MET 102 - QE TYR 22 7.143% * 0.0535% (0.57 1.00 0.02 0.02) = 0.054% HB3 MET 26 - QE TYR 22 7.143% * 0.0292% (0.31 1.00 0.02 0.02) = 0.029% Peak 140 (1.80, 6.50, 117.69 ppm): 9 chemical-shift based assignments, quality = 0.367, support = 4.38, residual support = 12.4: HG LEU 35 - QE TYR 22 11.111% * 30.8357% (0.38 5.89 11.88) = 30.836% kept HB2 LEU 35 - QE TYR 22 11.111% * 28.0781% (0.38 5.37 11.88) = 28.078% kept HD2 LYS+ 20 - QE TYR 22 11.111% * 18.1051% (0.34 3.81 27.87) = 18.105% kept HB3 MET 46 - QE TYR 22 11.111% * 7.8880% (0.57 1.00 0.78) = 7.888% kept QG2 THR 10 - QE TYR 22 11.111% * 7.8239% (0.21 2.62 2.81) = 7.824% kept HB3 LYS+ 58 - QE TYR 22 11.111% * 6.3618% (0.36 1.26 0.79) = 6.362% kept QB GLU- 3 - QE TYR 22 11.111% * 0.7476% (0.65 0.08 0.02) = 0.748% HB3 LYS+ 66 - QE TYR 22 11.111% * 0.1047% (0.38 0.02 0.02) = 0.105% HB2 LEU 61 - QE TYR 22 11.111% * 0.0552% (0.20 0.02 0.02) = 0.055% Peak 141 (1.63, 6.50, 117.69 ppm): 14 chemical-shift based assignments, quality = 0.869, support = 4.54, residual support = 37.3: HG2 LYS+ 34 - QE TYR 22 7.143% * 33.6815% (0.99 5.77 51.51) = 33.681% kept HD3 LYS+ 34 - QE TYR 22 7.143% * 32.7952% (0.97 5.77 51.51) = 32.795% kept QG2 THR 10 - QE TYR 22 7.143% * 9.8845% (0.64 2.62 2.81) = 9.884% kept HB2 LEU 7 - QE TYR 22 7.143% * 7.5788% (0.49 2.65 21.67) = 7.579% kept HB3 LYS+ 58 - QE TYR 22 7.143% * 7.2293% (0.98 1.26 0.79) = 7.229% kept HG LEU 7 - QE TYR 22 7.143% * 4.9793% (0.31 2.74 21.67) = 4.979% kept HB2 ARG+ 47 - QE TYR 22 7.143% * 2.4826% (0.98 0.43 0.02) = 2.483% kept HB VAL 73 - QE TYR 22 7.143% * 1.0030% (0.84 0.20 0.02) = 1.003% kept QD LYS+ 92 - QE TYR 22 7.143% * 0.1056% (0.90 0.02 0.02) = 0.106% QD LYS+ 120 - QE TYR 22 7.143% * 0.1021% (0.87 0.02 0.02) = 0.102% QD LYS+ 119 - QE TYR 22 7.143% * 0.0900% (0.76 0.02 0.02) = 0.090% QB LYS+ 118 - QE TYR 22 7.143% * 0.0294% (0.25 0.02 0.02) = 0.029% QD LYS+ 99 - QE TYR 22 7.143% * 0.0206% (0.18 0.02 0.12) = 0.021% HB3 LEU 37 - QE TYR 22 7.143% * 0.0182% (0.15 0.02 1.89) = 0.018% Peak 142 (1.36, 6.50, 117.69 ppm): 10 chemical-shift based assignments, quality = 0.79, support = 3.44, residual support = 17.1: HB2 LYS+ 20 - QE TYR 22 10.000% * 33.8038% (0.69 5.00 27.87) = 33.804% kept HB3 LEU 7 - QE TYR 22 10.000% * 26.5356% (0.99 2.72 21.67) = 26.536% kept QG2 THR 10 - QE TYR 22 10.000% * 24.1696% (0.94 2.62 2.81) = 24.170% kept HB3 LEU 35 - QE TYR 22 10.000% * 10.6543% (0.31 3.51 11.88) = 10.654% kept HB3 LEU 28 - QE TYR 22 10.000% * 2.6996% (0.69 0.40 0.13) = 2.700% kept HG3 ARG+ 47 - QE TYR 22 10.000% * 1.7205% (0.97 0.18 0.02) = 1.720% kept QG LYS+ 109 - QE TYR 22 10.000% * 0.1898% (0.97 0.02 0.02) = 0.190% HG LEU 28 - QE TYR 22 10.000% * 0.1272% (0.65 0.02 0.13) = 0.127% QG LYS+ 120 - QE TYR 22 10.000% * 0.0607% (0.31 0.02 0.02) = 0.061% QG LYS+ 119 - QE TYR 22 10.000% * 0.0389% (0.20 0.02 0.02) = 0.039% Peak 143 (1.14, 6.50, 117.69 ppm): 9 chemical-shift based assignments, quality = 0.645, support = 4.65, residual support = 22.0: T HB3 LYS+ 20 - QE TYR 22 11.111% * 73.6121% (0.65 10.00 5.60 27.87) = 73.612% kept HG3 ARG+ 78 - QE TYR 22 11.111% * 7.4204% (0.92 1.00 1.41 1.08) = 7.420% kept QG2 THR 10 - QE TYR 22 11.111% * 5.4298% (0.36 1.00 2.62 2.81) = 5.430% kept HG3 LYS+ 20 - QE TYR 22 11.111% * 4.1422% (0.14 1.00 5.38 27.87) = 4.142% kept HB3 LEU 68 - QE TYR 22 11.111% * 4.1277% (0.92 1.00 0.79 2.35) = 4.128% kept QG2 THR 14 - QE TYR 22 11.111% * 2.1417% (0.84 1.00 0.45 0.02) = 2.142% kept QG2 THR 2 - QE TYR 22 11.111% * 2.0367% (0.80 1.00 0.45 0.02) = 2.037% kept HG2 ARG+ 74 - QE TYR 22 11.111% * 1.0640% (0.25 1.00 0.75 1.29) = 1.064% kept QG2 THR 111 - QE TYR 22 11.111% * 0.0253% (0.22 1.00 0.02 0.02) = 0.025% Peak 144 (0.89, 6.50, 117.69 ppm): 8 chemical-shift based assignments, quality = 0.538, support = 4.21, residual support = 17.0: QD1 LEU 7 - QE TYR 22 12.500% * 62.1524% (0.65 4.80 21.67) = 62.152% kept QD1 LEU 50 - QE TYR 22 12.500% * 30.0667% (0.41 3.65 11.33) = 30.067% kept QD2 LEU 37 - QE TYR 22 12.500% * 6.7761% (0.18 1.93 1.89) = 6.776% kept QG1 VAL 114 - QE TYR 22 12.500% * 0.3971% (0.99 0.02 0.02) = 0.397% QG2 VAL 38 - QE TYR 22 12.500% * 0.3698% (0.92 0.02 0.02) = 0.370% QG1 VAL 97 - QE TYR 22 12.500% * 0.0793% (0.20 0.02 0.02) = 0.079% QG1 VAL 39 - QE TYR 22 12.500% * 0.0793% (0.20 0.02 0.02) = 0.079% QG1 VAL 73 - QE TYR 22 12.500% * 0.0793% (0.20 0.02 0.02) = 0.079% Peak 145 (0.76, 6.50, 117.69 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.08, residual support = 11.7: T QD2 LEU 35 - QE TYR 22 33.333% * 97.4253% (0.31 10.00 3.15 11.88) = 97.425% kept QG2 ILE 48 - QE TYR 22 33.333% * 2.3009% (0.38 1.00 0.39 6.34) = 2.301% kept QD1 LEU 61 - QE TYR 22 33.333% * 0.2738% (0.87 1.00 0.02 0.02) = 0.274% Peak 146 (0.36, 6.50, 117.69 ppm): 2 chemical-shift based assignments, quality = 0.371, support = 0.826, residual support = 4.13: T QD2 LEU 31 - QE TYR 22 50.000% * 77.8657% (0.25 10.00 0.85 4.93) = 77.866% kept HB3 ARG+ 74 - QE TYR 22 50.000% * 22.1343% (0.80 1.00 0.75 1.29) = 22.134% kept Peak 147 (0.15, 7.00, 131.27 ppm): 1 chemical-shift based assignment, quality = 0.343, support = 7.11, residual support = 91.7: T QD2 LEU 57 - QE PHE 51 100.000% *100.0000% (0.34 10.00 7.11 91.71) = 100.000% kept Peak 148 (0.15, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.403, support = 7.94, residual support = 91.7: QD2 LEU 57 - QD PHE 51 100.000% *100.0000% (0.40 7.94 91.71) = 100.000% kept Peak 149 (5.16, 7.00, 131.27 ppm): 2 chemical-shift based assignments, quality = 0.465, support = 2.73, residual support = 46.0: HA PHE 51 - QE PHE 51 50.000% * 50.0245% (0.23 4.10 89.23) = 50.024% kept HA LEU 7 - QE PHE 51 50.000% * 49.9755% (0.70 1.36 2.63) = 49.976% kept Peak 150 (5.17, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.555, support = 1.79, residual support = 2.63: HA LEU 7 - QD PHE 51 100.000% *100.0000% (0.55 1.79 2.63) = 100.000% kept Peak 151 (4.38, 6.72, 131.53 ppm): 8 chemical-shift based assignments, quality = 0.818, support = 1.89, residual support = 17.8: HA LYS+ 58 - QD PHE 51 12.500% * 54.2561% (0.98 2.13 28.88) = 54.256% kept HA VAL 4 - QD PHE 51 12.500% * 30.0816% (0.85 1.36 1.39) = 30.082% kept HA GLN 56 - QD PHE 51 12.500% * 11.9179% (0.17 2.67 13.84) = 11.918% kept HA ASP- 70 - QD PHE 51 12.500% * 1.4793% (0.63 0.09 0.63) = 1.479% kept HA1 GLY 59 - QD PHE 51 12.500% * 1.4412% (0.15 0.37 1.15) = 1.441% kept HA ARG+ 110 - QD PHE 51 12.500% * 0.4819% (0.93 0.02 0.02) = 0.482% HB2 SER 67 - QD PHE 51 12.500% * 0.2284% (0.44 0.02 0.02) = 0.228% HA ALA 65 - QD PHE 51 12.500% * 0.1134% (0.22 0.02 0.02) = 0.113% Peak 152 (3.32, 7.00, 131.27 ppm): 4 chemical-shift based assignments, quality = 0.483, support = 2.25, residual support = 8.12: T HB2 HIS 80 - QE PHE 51 25.000% * 75.3188% (0.41 10.00 2.54 9.29) = 75.319% kept HD2 ARG+ 74 - QE PHE 51 25.000% * 9.8574% (0.79 1.00 1.35 3.38) = 9.857% kept HA ARG+ 74 - QE PHE 51 25.000% * 9.3104% (0.57 1.00 1.75 3.38) = 9.310% kept QB TYR 77 - QE PHE 51 25.000% * 5.5135% (0.82 1.00 0.73 8.70) = 5.513% kept Peak 153 (2.97, 7.00, 131.27 ppm): 11 chemical-shift based assignments, quality = 0.255, support = 3.13, residual support = 80.7: T HB2 PHE 51 - QE PHE 51 9.091% * 86.9896% (0.26 10.00 3.42 89.23) = 86.990% kept HB2 ASP- 52 - QE PHE 51 9.091% * 7.1221% (0.28 1.00 1.48 28.92) = 7.122% kept HE3 LYS+ 58 - QE PHE 51 9.091% * 3.3022% (0.13 1.00 1.52 28.88) = 3.302% kept HB2 ASP- 55 - QE PHE 51 9.091% * 1.1344% (0.54 1.00 0.12 2.86) = 1.134% kept HD3 ARG+ 47 - QE PHE 51 9.091% * 0.6714% (0.17 1.00 0.24 0.02) = 0.671% HB3 PHE 91 - QE PHE 51 9.091% * 0.2666% (0.79 1.00 0.02 0.02) = 0.267% HE3 LYS+ 32 - QE PHE 51 9.091% * 0.1823% (0.54 1.00 0.02 0.02) = 0.182% HG2 MET 26 - QE PHE 51 9.091% * 0.1483% (0.44 1.00 0.02 0.02) = 0.148% HB3 TYR 107 - QE PHE 51 9.091% * 0.0961% (0.28 1.00 0.02 0.02) = 0.096% HD3 LYS+ 33 - QE PHE 51 9.091% * 0.0435% (0.13 1.00 0.02 0.02) = 0.043% HE2 LYS+ 33 - QE PHE 51 9.091% * 0.0435% (0.13 1.00 0.02 0.02) = 0.043% Peak 154 (2.74, 7.00, 131.27 ppm): 3 chemical-shift based assignments, quality = 0.5, support = 2.34, residual support = 46.6: HB3 PHE 51 - QE PHE 51 33.333% * 48.7263% (0.21 3.90 89.23) = 48.726% kept HB2 TYR 5 - QE PHE 51 33.333% * 45.8605% (0.83 0.92 6.82) = 45.860% kept HG2 GLU- 36 - QE PHE 51 33.333% * 5.4133% (0.34 0.26 0.02) = 5.413% kept Peak 155 (2.60, 7.00, 131.27 ppm): 9 chemical-shift based assignments, quality = 0.743, support = 2.01, residual support = 8.29: T HB3 HIS 80 - QE PHE 51 11.111% * 81.2625% (0.75 10.00 2.13 9.29) = 81.262% kept HB3 ASP- 75 - QE PHE 51 11.111% * 6.8318% (0.83 1.00 1.52 4.42) = 6.832% kept HB3 ASP- 6 - QE PHE 51 11.111% * 5.7002% (0.79 1.00 1.33 1.06) = 5.700% kept HB3 TYR 5 - QE PHE 51 11.111% * 5.6166% (0.57 1.00 1.80 6.82) = 5.617% kept QG MET 18 - QE PHE 51 11.111% * 0.3344% (0.21 1.00 0.30 0.02) = 0.334% QE LYS+ 99 - QE PHE 51 11.111% * 0.0836% (0.77 1.00 0.02 0.02) = 0.084% QB ASN 29 - QE PHE 51 11.111% * 0.0813% (0.75 1.00 0.02 0.02) = 0.081% HB3 ASP- 93 - QE PHE 51 11.111% * 0.0757% (0.70 1.00 0.02 0.02) = 0.076% HB3 ASP- 70 - QE PHE 51 11.111% * 0.0140% (0.13 1.00 0.02 0.63) = 0.014% Peak 156 (2.28, 7.00, 131.27 ppm): 5 chemical-shift based assignments, quality = 0.264, support = 2.09, residual support = 3.94: T HB2 GLN 49 - QE PHE 51 20.000% * 79.0649% (0.23 10.00 2.34 3.46) = 79.065% kept HG2 GLN 56 - QE PHE 51 20.000% * 8.4647% (0.26 1.00 1.93 13.84) = 8.465% kept HB3 TYR 22 - QE PHE 51 20.000% * 5.2654% (0.37 1.00 0.83 0.70) = 5.265% kept HG2 GLU- 19 - QE PHE 51 20.000% * 5.1388% (0.64 1.00 0.47 0.02) = 5.139% kept HB VAL 84 - QE PHE 51 20.000% * 2.0662% (0.31 1.00 0.39 0.02) = 2.066% kept Peak 157 (1.60, 7.00, 131.27 ppm): 12 chemical-shift based assignments, quality = 0.564, support = 2.55, residual support = 33.2: T HB3 GLN 49 - QE PHE 51 8.333% * 52.2089% (0.70 10.00 1.69 3.46) = 52.209% kept T HB2 LEU 57 - QE PHE 51 8.333% * 30.3390% (0.34 10.00 4.32 91.71) = 30.339% kept HB3 LYS+ 58 - QE PHE 51 8.333% * 7.8902% (0.74 1.00 2.40 28.88) = 7.890% kept QG2 THR 10 - QE PHE 51 8.333% * 5.2886% (0.60 1.00 1.99 10.79) = 5.289% kept QD LYS+ 58 - QE PHE 51 8.333% * 2.3929% (0.21 1.00 2.60 28.88) = 2.393% kept HB VAL 73 - QE PHE 51 8.333% * 0.9171% (0.37 1.00 0.55 1.43) = 0.917% HG2 ARG+ 47 - QE PHE 51 8.333% * 0.5728% (0.23 1.00 0.56 0.02) = 0.573% QD LYS+ 66 - QE PHE 51 8.333% * 0.2547% (0.72 1.00 0.08 0.62) = 0.255% HB3 LEU 37 - QE PHE 51 8.333% * 0.0736% (0.83 1.00 0.02 0.02) = 0.074% QB ARG+ 115 - QE PHE 51 8.333% * 0.0252% (0.28 1.00 0.02 0.02) = 0.025% HD3 LYS+ 34 - QE PHE 51 8.333% * 0.0205% (0.23 1.00 0.02 0.02) = 0.021% HG2 LYS+ 34 - QE PHE 51 8.333% * 0.0164% (0.19 1.00 0.02 0.02) = 0.016% Peak 158 (1.19, 7.00, 131.27 ppm): 7 chemical-shift based assignments, quality = 0.38, support = 4.33, residual support = 65.7: T HB3 LEU 57 - QE PHE 51 14.286% * 70.0212% (0.28 10.00 5.45 91.71) = 70.021% kept HG13 ILE 48 - QE PHE 51 14.286% * 15.9616% (0.83 1.00 1.57 1.86) = 15.962% kept QG2 THR 10 - QE PHE 51 14.286% * 10.3193% (0.42 1.00 1.99 10.79) = 10.319% kept HG2 ARG+ 74 - QE PHE 51 14.286% * 3.2951% (0.15 1.00 1.83 3.38) = 3.295% kept QG2 THR 42 - QE PHE 51 14.286% * 0.1841% (0.75 1.00 0.02 0.02) = 0.184% QG LYS+ 118 - QE PHE 51 14.286% * 0.1781% (0.72 1.00 0.02 0.02) = 0.178% QG2 THR 111 - QE PHE 51 14.286% * 0.0406% (0.17 1.00 0.02 0.02) = 0.041% Peak 159 (0.73, 7.00, 131.27 ppm): 8 chemical-shift based assignments, quality = 0.417, support = 3.07, residual support = 38.5: QD1 LEU 57 - QE PHE 51 12.500% * 41.0578% (0.37 5.29 91.71) = 41.058% kept QG2 ILE 48 - QE PHE 51 12.500% * 22.4146% (0.54 2.00 1.86) = 22.415% kept QG2 VAL 73 - QE PHE 51 12.500% * 12.6347% (0.34 1.78 1.43) = 12.635% kept QG2 VAL 4 - QE PHE 51 12.500% * 9.9277% (0.37 1.28 1.39) = 9.928% kept QG1 VAL 4 - QE PHE 51 12.500% * 8.7025% (0.44 0.96 1.39) = 8.703% kept QD1 ILE 79 - QE PHE 51 12.500% * 3.5762% (0.37 0.46 0.67) = 3.576% kept QD2 LEU 35 - QE PHE 51 12.500% * 1.6181% (0.61 0.13 0.02) = 1.618% kept QD1 LEU 61 - QE PHE 51 12.500% * 0.0685% (0.17 0.02 0.02) = 0.069% Peak 160 (3.42, 6.72, 131.53 ppm): 1 chemical-shift based assignment, quality = 0.819, support = 7.55, residual support = 91.7: T HA LEU 57 - QD PHE 51 100.000% *100.0000% (0.82 10.00 7.55 91.71) = 100.000% kept Peak 161 (3.32, 6.72, 131.53 ppm): 4 chemical-shift based assignments, quality = 0.674, support = 2.72, residual support = 6.91: T HB2 HIS 80 - QD PHE 51 25.000% * 56.0801% (0.75 10.00 2.54 9.29) = 56.080% kept T HA ARG+ 74 - QD PHE 51 25.000% * 30.1680% (0.40 10.00 3.27 3.38) = 30.168% kept HD2 ARG+ 74 - QD PHE 51 25.000% * 9.7211% (0.97 1.00 2.67 3.38) = 9.721% kept QB TYR 77 - QD PHE 51 25.000% * 4.0307% (0.95 1.00 1.14 8.70) = 4.031% kept Peak 162 (3.43, 7.00, 131.27 ppm): 1 chemical-shift based assignment, quality = 0.828, support = 6.95, residual support = 91.7: HA LEU 57 - QE PHE 51 100.000% *100.0000% (0.83 6.95 91.71) = 100.000% kept Peak 163 (2.98, 6.72, 131.53 ppm): 9 chemical-shift based assignments, quality = 0.301, support = 3.24, residual support = 58.7: O T HB2 PHE 51 - QD PHE 51 11.111% * 55.6361% (0.13 10.0 10.00 4.25 89.23) = 55.636% kept HB2 ASP- 52 - QD PHE 51 11.111% * 30.2846% (0.59 1.0 1.00 2.43 28.92) = 30.285% kept HB2 ASP- 55 - QD PHE 51 11.111% * 9.9824% (0.37 1.0 1.00 1.29 2.86) = 9.982% kept HD3 ARG+ 47 - QD PHE 51 11.111% * 2.6785% (0.40 1.0 1.00 0.32 0.02) = 2.678% kept HG2 MET 26 - QD PHE 51 11.111% * 0.5154% (0.27 1.0 1.00 0.09 0.02) = 0.515% HB3 PHE 91 - QD PHE 51 11.111% * 0.4075% (0.97 1.0 1.00 0.02 0.02) = 0.407% HE3 LYS+ 32 - QD PHE 51 11.111% * 0.3687% (0.88 1.0 1.00 0.02 0.02) = 0.369% HB3 TYR 107 - QD PHE 51 11.111% * 0.0634% (0.15 1.0 1.00 0.02 0.02) = 0.063% HB2 TYR 100 - QD PHE 51 11.111% * 0.0634% (0.15 1.0 1.00 0.02 0.02) = 0.063% Peak 164 (2.74, 6.72, 131.53 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 3.42, residual support = 20.4: T HB2 TYR 5 - QD PHE 51 33.333% * 83.2651% (0.98 1.0 10.00 3.22 6.82) = 83.265% kept O T HB3 PHE 51 - QD PHE 51 33.333% * 16.4781% (0.19 10.0 10.00 4.46 89.23) = 16.478% kept HG2 GLU- 36 - QD PHE 51 33.333% * 0.2568% (0.48 1.0 1.00 0.13 0.02) = 0.257% Peak 165 (2.61, 6.72, 131.53 ppm): 10 chemical-shift based assignments, quality = 0.692, support = 2.76, residual support = 5.14: T HB3 ASP- 75 - QD PHE 51 10.000% * 58.5894% (0.82 10.00 3.19 4.42) = 58.589% kept T HB3 TYR 5 - QD PHE 51 10.000% * 28.8372% (0.40 10.00 2.21 6.82) = 28.837% kept HB3 ASP- 6 - QD PHE 51 10.000% * 6.1963% (0.97 1.00 1.78 1.06) = 6.196% kept HB3 HIS 80 - QD PHE 51 10.000% * 5.6045% (0.63 1.00 2.47 9.29) = 5.604% kept QB ASN 29 - QD PHE 51 10.000% * 0.3232% (0.98 1.00 0.09 0.02) = 0.323% HB3 ASP- 70 - QD PHE 51 10.000% * 0.2985% (0.33 1.00 0.25 0.63) = 0.299% QE LYS+ 99 - QD PHE 51 10.000% * 0.0700% (0.98 1.00 0.02 0.02) = 0.070% HB3 ASP- 93 - QD PHE 51 10.000% * 0.0397% (0.55 1.00 0.02 0.02) = 0.040% QB MET 102 - QD PHE 51 10.000% * 0.0216% (0.30 1.00 0.02 0.02) = 0.022% HE2 LYS+ 32 - QD PHE 51 10.000% * 0.0195% (0.27 1.00 0.02 0.02) = 0.020% Peak 166 (2.27, 6.72, 131.53 ppm): 4 chemical-shift based assignments, quality = 0.868, support = 1.18, residual support = 2.11: HB2 GLN 49 - QD PHE 51 25.000% * 55.6744% (0.82 1.67 3.46) = 55.674% kept HB3 TYR 22 - QD PHE 51 25.000% * 25.8731% (0.95 0.67 0.70) = 25.873% kept HG2 GLU- 19 - QD PHE 51 25.000% * 17.7135% (0.95 0.46 0.02) = 17.714% kept HB VAL 84 - QD PHE 51 25.000% * 0.7390% (0.90 0.02 0.02) = 0.739% Peak 167 (0.73, 6.72, 131.53 ppm): 8 chemical-shift based assignments, quality = 0.447, support = 2.64, residual support = 16.7: T QG2 VAL 73 - QD PHE 51 12.500% * 56.8386% (0.40 10.00 2.24 1.43) = 56.839% kept QD1 LEU 57 - QD PHE 51 12.500% * 16.9663% (0.44 1.00 5.47 91.71) = 16.966% kept QG2 ILE 48 - QD PHE 51 12.500% * 8.4668% (0.63 1.00 1.89 1.86) = 8.467% kept QG1 VAL 4 - QD PHE 51 12.500% * 7.6387% (0.52 1.00 2.10 1.39) = 7.639% kept QG2 VAL 4 - QD PHE 51 12.500% * 5.1331% (0.44 1.00 1.66 1.39) = 5.133% kept QD1 ILE 79 - QD PHE 51 12.500% * 2.5610% (0.44 1.00 0.83 0.67) = 2.561% kept QD2 LEU 35 - QD PHE 51 12.500% * 2.3681% (0.71 1.00 0.47 0.02) = 2.368% kept QD1 LEU 61 - QD PHE 51 12.500% * 0.0274% (0.19 1.00 0.02 0.02) = 0.027% Peak 168 (1.18, 6.72, 131.53 ppm): 7 chemical-shift based assignments, quality = 0.631, support = 3.86, residual support = 46.2: HB3 LEU 57 - QD PHE 51 14.286% * 47.6396% (0.59 5.79 91.71) = 47.640% kept HG13 ILE 48 - QD PHE 51 14.286% * 25.1393% (0.93 1.96 1.86) = 25.139% kept QG2 THR 10 - QD PHE 51 14.286% * 15.6470% (0.48 2.38 10.79) = 15.647% kept HG2 ARG+ 74 - QD PHE 51 14.286% * 10.9202% (0.37 2.14 3.38) = 10.920% kept QG2 THR 42 - QD PHE 51 14.286% * 0.2714% (0.98 0.02 0.02) = 0.271% QG LYS+ 118 - QD PHE 51 14.286% * 0.2708% (0.98 0.02 0.02) = 0.271% QG2 THR 111 - QD PHE 51 14.286% * 0.1116% (0.40 0.02 0.02) = 0.112% Peak 169 (1.29, 6.72, 131.53 ppm): 10 chemical-shift based assignments, quality = 0.673, support = 1.94, residual support = 10.8: QG2 THR 10 - QD PHE 51 10.000% * 47.7211% (0.78 2.38 10.79) = 47.721% kept HG12 ILE 48 - QD PHE 51 10.000% * 20.3276% (0.85 0.92 1.86) = 20.328% kept HG LEU 50 - QD PHE 51 10.000% * 15.6969% (0.17 3.54 32.89) = 15.697% kept HG13 ILE 79 - QD PHE 51 10.000% * 9.7424% (0.63 0.59 0.67) = 9.742% kept QG LYS+ 21 - QD PHE 51 10.000% * 3.3357% (0.98 0.13 0.02) = 3.336% kept HB3 LYS+ 21 - QD PHE 51 10.000% * 1.6273% (0.48 0.13 0.02) = 1.627% kept HB3 LEU 31 - QD PHE 51 10.000% * 0.4795% (0.93 0.02 3.74) = 0.480% QG LYS+ 92 - QD PHE 51 10.000% * 0.4546% (0.88 0.02 0.02) = 0.455% QG LYS+ 99 - QD PHE 51 10.000% * 0.3279% (0.63 0.02 0.02) = 0.328% QB ALA 116 - QD PHE 51 10.000% * 0.2870% (0.55 0.02 0.02) = 0.287% Peak 170 (4.92, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.258, support = 3.09, residual support = 9.06: HA GLU- 60 - QD TYR 77 50.000% * 80.1139% (0.28 3.51 11.05) = 80.114% kept HA GLU- 19 - QD TYR 77 50.000% * 19.8861% (0.18 1.38 1.06) = 19.886% kept Peak 171 (4.47, 6.94, 131.08 ppm): 7 chemical-shift based assignments, quality = 0.441, support = 2.79, residual support = 26.6: T HA TYR 77 - QD TYR 77 14.286% * 54.7594% (0.15 10.00 4.19 47.96) = 54.759% kept HA ASP- 44 - QD TYR 77 14.286% * 24.7220% (0.98 1.00 1.42 1.31) = 24.722% kept HA MET 102 - QD TYR 77 14.286% * 7.3809% (0.61 1.00 0.69 0.02) = 7.381% kept HA ALA 13 - QD TYR 77 14.286% * 6.5289% (0.69 1.00 0.54 0.02) = 6.529% kept HA THR 62 - QD TYR 77 14.286% * 6.4722% (0.38 1.00 0.97 0.15) = 6.472% kept HA ASP- 90 - QD TYR 77 14.286% * 0.0885% (0.25 1.00 0.02 0.02) = 0.088% HA THR 14 - QD TYR 77 14.286% * 0.0480% (0.14 1.00 0.02 0.02) = 0.048% Peak 172 (4.92, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.251, support = 1.86, residual support = 8.5: HA GLU- 60 - QE TYR 77 50.000% * 74.4454% (0.28 2.10 11.05) = 74.445% kept HA GLU- 19 - QE TYR 77 50.000% * 25.5546% (0.17 1.15 1.06) = 25.555% kept Peak 173 (4.46, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.62, support = 1.92, residual support = 25.7: HA TYR 77 - QE TYR 77 20.000% * 52.7639% (0.56 2.74 47.96) = 52.764% kept HA ASP- 44 - QE TYR 77 20.000% * 27.1101% (0.56 1.41 1.31) = 27.110% kept HA MET 102 - QE TYR 77 20.000% * 16.3205% (0.99 0.48 0.02) = 16.321% kept HA ALA 13 - QE TYR 77 20.000% * 3.4738% (0.22 0.46 0.02) = 3.474% kept HA ASP- 30 - QE TYR 77 20.000% * 0.3317% (0.49 0.02 0.02) = 0.332% Peak 174 (3.34, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.48, support = 3.98, residual support = 48.7: O T QB TYR 77 - QD TYR 77 33.333% * 56.3110% (0.28 10.0 10.00 3.99 47.96) = 56.311% kept HA ARG+ 74 - QD TYR 77 33.333% * 35.1053% (0.87 1.0 1.00 4.00 49.73) = 35.105% kept HD2 ARG+ 74 - QD TYR 77 33.333% * 8.5836% (0.22 1.0 1.00 3.81 49.73) = 8.584% kept Peak 175 (3.15, 6.94, 131.08 ppm): 2 chemical-shift based assignments, quality = 0.737, support = 1.95, residual support = 3.19: HB2 PHE 16 - QD TYR 77 50.000% * 73.5878% (0.95 1.48 2.59) = 73.588% kept HA VAL 73 - QD TYR 77 50.000% * 26.4122% (0.15 3.26 4.87) = 26.412% kept Peak 176 (3.01, 6.94, 131.08 ppm): 5 chemical-shift based assignments, quality = 0.516, support = 2.04, residual support = 5.21: HB2 ASP- 52 - QD TYR 77 20.000% * 44.1554% (0.38 3.34 2.89) = 44.155% kept HD3 ARG+ 47 - QD TYR 77 20.000% * 23.2780% (0.57 1.17 1.20) = 23.278% kept HE2 LYS+ 58 - QD TYR 77 20.000% * 22.0463% (0.84 0.75 16.43) = 22.046% kept HE3 LYS+ 32 - QD TYR 77 20.000% * 8.1360% (0.15 1.50 0.45) = 8.136% kept HB2 TYR 100 - QD TYR 77 20.000% * 2.3843% (0.90 0.08 0.02) = 2.384% kept Peak 177 (1.93, 6.94, 131.08 ppm): 6 chemical-shift based assignments, quality = 0.842, support = 0.83, residual support = 0.612: HB3 GLU- 19 - QD TYR 77 16.667% * 46.2477% (0.95 1.14 1.06) = 46.248% kept QB GLU- 94 - QD TYR 77 16.667% * 20.6375% (0.69 0.70 0.32) = 20.638% kept HB3 GLN 56 - QD TYR 77 16.667% * 19.2346% (0.90 0.50 0.29) = 19.235% kept HB2 LEU 71 - QD TYR 77 16.667% * 13.1051% (0.69 0.45 0.02) = 13.105% kept HB2 LYS+ 66 - QD TYR 77 16.667% * 0.4837% (0.57 0.02 0.02) = 0.484% HB3 LYS+ 33 - QD TYR 77 16.667% * 0.2914% (0.34 0.02 0.02) = 0.291% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 178 (1.29, 6.94, 131.08 ppm): 10 chemical-shift based assignments, quality = 0.828, support = 1.9, residual support = 5.44: HB3 LEU 31 - QD TYR 77 10.000% * 33.2960% (0.97 2.58 13.42) = 33.296% kept QG2 THR 10 - QD TYR 77 10.000% * 28.4412% (0.79 2.69 2.74) = 28.441% kept QG LYS+ 21 - QD TYR 77 10.000% * 10.0273% (1.00 0.75 0.24) = 10.027% kept HG12 ILE 48 - QD TYR 77 10.000% * 7.0070% (0.84 0.63 2.01) = 7.007% kept HB3 LYS+ 21 - QD TYR 77 10.000% * 6.7710% (0.45 1.13 0.24) = 6.771% kept HG13 ILE 79 - QD TYR 77 10.000% * 6.3698% (0.69 0.69 0.02) = 6.370% kept QG LYS+ 99 - QD TYR 77 10.000% * 4.7200% (0.69 0.51 0.02) = 4.720% kept HG LEU 50 - QD TYR 77 10.000% * 1.6984% (0.20 0.64 0.55) = 1.698% kept QG LYS+ 92 - QD TYR 77 10.000% * 1.5071% (0.87 0.13 0.02) = 1.507% kept QB ALA 116 - QD TYR 77 10.000% * 0.1623% (0.61 0.02 0.02) = 0.162% Peak 179 (0.38, 6.94, 131.08 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 2.68, residual support = 49.7: T HB3 ARG+ 74 - QD TYR 77 100.000% *100.0000% (0.69 10.00 2.68 49.73) = 100.000% kept Peak 180 (0.75, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.905, support = 1.54, residual support = 2.19: QG2 ILE 48 - QD TYR 77 33.333% * 40.6844% (0.95 1.68 2.01) = 40.684% kept QD1 LEU 61 - QD TYR 77 33.333% * 38.5068% (0.87 1.73 3.30) = 38.507% kept QD2 LEU 35 - QD TYR 77 33.333% * 20.8088% (0.90 0.90 0.49) = 20.809% kept Peak 181 (0.88, 6.94, 131.08 ppm): 6 chemical-shift based assignments, quality = 0.692, support = 0.742, residual support = 1.09: T QD1 LEU 50 - QD TYR 77 16.667% * 79.1396% (0.65 10.00 0.80 0.55) = 79.140% kept QG1 VAL 114 - QD TYR 77 16.667% * 9.8626% (0.97 1.00 0.67 0.54) = 9.863% kept QD1 LEU 7 - QD TYR 77 16.667% * 6.1840% (0.87 1.00 0.46 9.65) = 6.184% kept QG2 VAL 38 - QD TYR 77 16.667% * 4.2608% (0.73 1.00 0.38 0.02) = 4.261% kept QD2 LEU 37 - QD TYR 77 16.667% * 0.4678% (0.34 1.00 0.09 0.02) = 0.468% QD1 LEU 68 - QD TYR 77 16.667% * 0.0853% (0.28 1.00 0.02 0.02) = 0.085% Peak 182 (4.01, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.93, support = 1.27, residual support = 12.3: HA1 GLY 53 - QE TYR 77 33.333% * 71.7195% (0.98 1.61 16.94) = 71.719% kept HA VAL 114 - QE TYR 77 33.333% * 15.0189% (0.69 0.48 0.54) = 15.019% kept HA VAL 97 - QE TYR 77 33.333% * 13.2617% (0.94 0.31 0.31) = 13.262% kept Peak 183 (3.79, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.27, support = 1.55, residual support = 16.3: HA2 GLY 53 - QE TYR 77 50.000% * 96.1610% (0.25 1.61 16.94) = 96.161% kept HA2 GLY 108 - QE TYR 77 50.000% * 3.8390% (0.80 0.02 0.02) = 3.839% kept Peak 184 (3.34, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.64, support = 3.73, residual support = 49.4: HA ARG+ 74 - QE TYR 77 33.333% * 63.3625% (0.87 3.70 49.73) = 63.362% kept HD2 ARG+ 74 - QE TYR 77 33.333% * 18.7306% (0.22 4.26 49.73) = 18.731% kept QB TYR 77 - QE TYR 77 33.333% * 17.9069% (0.28 3.26 47.96) = 17.907% kept Peak 185 (3.12, 6.84, 118.79 ppm): 2 chemical-shift based assignments, quality = 0.895, support = 3.44, residual support = 4.54: HA VAL 73 - QE TYR 77 50.000% * 85.5418% (0.99 3.71 4.87) = 85.542% kept HB2 PHE 16 - QE TYR 77 50.000% * 14.4582% (0.34 1.82 2.59) = 14.458% kept Peak 186 (3.01, 6.84, 118.79 ppm): 5 chemical-shift based assignments, quality = 0.689, support = 3.59, residual support = 11.6: T HE2 LYS+ 58 - QE TYR 77 20.000% * 64.8651% (0.83 10.00 4.09 16.43) = 64.865% kept T HB2 ASP- 52 - QE TYR 77 20.000% * 29.1458% (0.37 10.00 2.90 2.89) = 29.146% kept HD3 ARG+ 47 - QE TYR 77 20.000% * 4.4180% (0.56 1.00 2.01 1.20) = 4.418% kept HB2 TYR 100 - QE TYR 77 20.000% * 1.5591% (0.89 1.00 0.45 0.02) = 1.559% kept HE3 LYS+ 32 - QE TYR 77 20.000% * 0.0120% (0.15 1.00 0.02 0.45) = 0.012% Peak 187 (2.71, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.89, support = 2.06, residual support = 6.07: HB3 PHE 51 - QE TYR 77 33.333% * 66.6824% (0.96 2.63 8.70) = 66.682% kept HB2 ASP- 93 - QE TYR 77 33.333% * 19.8773% (0.92 0.82 0.46) = 19.877% kept HB2 ASP- 44 - QE TYR 77 33.333% * 13.4403% (0.49 1.05 1.31) = 13.440% kept Peak 188 (1.93, 6.84, 118.79 ppm): 7 chemical-shift based assignments, quality = 0.824, support = 1.01, residual support = 0.624: HB3 GLU- 19 - QE TYR 77 14.286% * 49.8799% (1.00 1.38 1.06) = 49.880% kept HB3 GLN 56 - QE TYR 77 14.286% * 18.0629% (0.69 0.73 0.29) = 18.063% kept HB2 LEU 71 - QE TYR 77 14.286% * 15.1482% (0.89 0.47 0.02) = 15.148% kept QB GLU- 94 - QE TYR 77 14.286% * 13.3991% (0.45 0.83 0.32) = 13.399% kept HB2 MET 46 - QE TYR 77 14.286% * 3.1364% (0.25 0.35 0.02) = 3.136% kept HB2 LYS+ 66 - QE TYR 77 14.286% * 0.2468% (0.34 0.02 0.02) = 0.247% HB3 LYS+ 33 - QE TYR 77 14.286% * 0.1267% (0.17 0.02 0.02) = 0.127% Peak 189 (1.59, 6.84, 118.79 ppm): 11 chemical-shift based assignments, quality = 0.824, support = 2.4, residual support = 11.8: T QD LYS+ 58 - QE TYR 77 9.091% * 61.8424% (0.83 10.00 3.16 16.43) = 61.842% kept T HG2 ARG+ 47 - QE TYR 77 9.091% * 19.3480% (0.87 10.00 0.60 1.20) = 19.348% kept HB3 LYS+ 58 - QE TYR 77 9.091% * 7.9892% (0.82 1.00 2.64 16.43) = 7.989% kept HB2 LEU 57 - QE TYR 77 9.091% * 4.8404% (0.96 1.00 1.35 0.19) = 4.840% kept QG2 THR 10 - QE TYR 77 9.091% * 3.8471% (0.76 1.00 1.36 2.74) = 3.847% kept HB3 GLN 49 - QE TYR 77 9.091% * 0.9234% (0.89 1.00 0.28 0.02) = 0.923% QB ARG+ 115 - QE TYR 77 9.091% * 0.8354% (0.92 1.00 0.24 0.02) = 0.835% HG3 LYS+ 34 - QE TYR 77 9.091% * 0.2521% (0.65 1.00 0.11 0.02) = 0.252% QD LYS+ 66 - QE TYR 77 9.091% * 0.0642% (0.87 1.00 0.02 0.02) = 0.064% HB3 LEU 37 - QE TYR 77 9.091% * 0.0449% (0.61 1.00 0.02 0.02) = 0.045% QD LYS+ 69 - QE TYR 77 9.091% * 0.0130% (0.17 1.00 0.02 0.02) = 0.013% Peak 190 (1.38, 6.84, 118.79 ppm): 8 chemical-shift based assignments, quality = 0.67, support = 4.27, residual support = 43.8: T HB2 ARG+ 74 - QE TYR 77 12.500% * 87.6213% (0.65 10.00 4.71 49.73) = 87.621% kept QG2 THR 10 - QE TYR 77 12.500% * 8.9413% (0.97 1.00 1.36 2.74) = 8.941% kept HG3 ARG+ 47 - QE TYR 77 12.500% * 1.6105% (0.17 1.00 1.36 1.20) = 1.610% kept QG LYS+ 119 - QE TYR 77 12.500% * 1.5304% (0.98 1.00 0.23 0.18) = 1.530% kept QB ALA 65 - QE TYR 77 12.500% * 0.1183% (0.20 1.00 0.09 0.02) = 0.118% HG LEU 28 - QE TYR 77 12.500% * 0.1085% (0.80 1.00 0.02 0.60) = 0.108% HB3 LEU 7 - QE TYR 77 12.500% * 0.0462% (0.34 1.00 0.02 9.65) = 0.046% QG LYS+ 109 - QE TYR 77 12.500% * 0.0237% (0.17 1.00 0.02 0.02) = 0.024% Peak 191 (0.89, 6.84, 118.79 ppm): 8 chemical-shift based assignments, quality = 0.662, support = 1.05, residual support = 2.37: QG1 VAL 114 - QE TYR 77 12.500% * 34.6260% (0.98 0.99 0.54) = 34.626% kept QD1 LEU 50 - QE TYR 77 12.500% * 18.9649% (0.37 1.42 0.55) = 18.965% kept QG1 VAL 73 - QE TYR 77 12.500% * 14.5266% (0.22 1.83 4.87) = 14.527% kept QD1 LEU 7 - QE TYR 77 12.500% * 14.0940% (0.61 0.65 9.65) = 14.094% kept QG2 VAL 38 - QE TYR 77 12.500% * 13.2116% (0.94 0.39 0.02) = 13.212% kept QG1 VAL 97 - QE TYR 77 12.500% * 4.3085% (0.22 0.54 0.31) = 4.309% kept QG1 VAL 39 - QE TYR 77 12.500% * 0.1586% (0.22 0.02 0.02) = 0.159% QD2 LEU 37 - QE TYR 77 12.500% * 0.1099% (0.15 0.02 0.02) = 0.110% Peak 192 (0.75, 6.84, 118.79 ppm): 3 chemical-shift based assignments, quality = 0.827, support = 1.28, residual support = 2.31: QG2 ILE 48 - QE TYR 77 33.333% * 42.3144% (0.72 1.61 2.01) = 42.314% kept QD1 LEU 61 - QE TYR 77 33.333% * 42.1537% (1.00 1.17 3.30) = 42.154% kept QD2 LEU 35 - QE TYR 77 33.333% * 15.5319% (0.65 0.66 0.49) = 15.532% kept Peak 193 (0.38, 6.84, 118.79 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 5.86, residual support = 49.7: T HB3 ARG+ 74 - QE TYR 77 100.000% *100.0000% (0.69 10.00 5.86 49.73) = 100.000% kept Peak 195 (2.71, 6.94, 131.08 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 2.81, residual support = 6.39: HB3 PHE 51 - QD TYR 77 33.333% * 70.6923% (0.95 3.56 8.70) = 70.692% kept HB2 ASP- 93 - QD TYR 77 33.333% * 16.3314% (0.95 0.82 0.46) = 16.331% kept HB2 ASP- 44 - QD TYR 77 33.333% * 12.9763% (0.53 1.18 1.31) = 12.976% kept Peak 196 (3.33, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.35, support = 4.38, residual support = 80.8: O T HB2 HIS 80 - HD2 HIS 80 25.000% * 88.4450% (0.29 10.0 10.00 4.87 91.38) = 88.445% kept HA ARG+ 74 - HD2 HIS 80 25.000% * 9.6847% (0.82 1.0 1.00 0.78 0.10) = 9.685% kept HD2 ARG+ 74 - HD2 HIS 80 25.000% * 1.6217% (0.76 1.0 1.00 0.14 0.10) = 1.622% kept QB TYR 77 - HD2 HIS 80 25.000% * 0.2486% (0.82 1.0 1.00 0.02 0.02) = 0.249% Peak 197 (2.84, 7.29, 137.88 ppm): 1 chemical-shift based assignment, quality = 0.337, support = 3.53, residual support = 10.0: HB3 ASN 12 - HE1 HIS 80 100.000% *100.0000% (0.34 3.53 10.03) = 100.000% kept Peak 198 (2.62, 6.99, 117.72 ppm): 10 chemical-shift based assignments, quality = 0.393, support = 4.07, residual support = 83.3: O T HB3 HIS 80 - HD2 HIS 80 10.000% * 91.1061% (0.39 10.0 10.00 4.42 91.38) = 91.106% kept HB3 ASP- 75 - HD2 HIS 80 10.000% * 3.9463% (0.57 1.0 1.00 0.59 0.12) = 3.946% kept HB3 ASP- 70 - HD2 HIS 80 10.000% * 2.4150% (0.54 1.0 1.00 0.38 0.02) = 2.415% kept HB3 TYR 5 - HD2 HIS 80 10.000% * 1.6369% (0.21 1.0 1.00 0.66 3.18) = 1.637% kept QB ASN 29 - HD2 HIS 80 10.000% * 0.2046% (0.87 1.0 1.00 0.02 0.02) = 0.205% QE LYS+ 99 - HD2 HIS 80 10.000% * 0.1987% (0.85 1.0 1.00 0.02 0.02) = 0.199% HB3 ASP- 6 - HD2 HIS 80 10.000% * 0.1922% (0.82 1.0 1.00 0.02 0.02) = 0.192% QB MET 102 - HD2 HIS 80 10.000% * 0.1166% (0.50 1.0 1.00 0.02 0.02) = 0.117% HE2 LYS+ 32 - HD2 HIS 80 10.000% * 0.1079% (0.46 1.0 1.00 0.02 0.02) = 0.108% HB3 ASP- 93 - HD2 HIS 80 10.000% * 0.0756% (0.32 1.0 1.00 0.02 0.02) = 0.076% Peak 199 (2.27, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.858, support = 3.84, residual support = 53.4: T HB2 GLN 49 - HD2 HIS 80 25.000% * 86.0194% (0.85 10.00 4.22 61.80) = 86.019% kept HB VAL 84 - HD2 HIS 80 25.000% * 7.1030% (0.91 1.00 1.53 1.84) = 7.103% kept HB3 TYR 22 - HD2 HIS 80 25.000% * 6.7890% (0.94 1.00 1.43 1.61) = 6.789% kept HG2 GLU- 19 - HD2 HIS 80 25.000% * 0.0885% (0.87 1.00 0.02 0.02) = 0.089% Peak 200 (1.63, 6.99, 117.72 ppm): 13 chemical-shift based assignments, quality = 0.751, support = 2.66, residual support = 8.7: QG2 THR 10 - HD2 HIS 80 7.692% * 47.4967% (0.61 3.66 16.44) = 47.497% kept HB3 LYS+ 58 - HD2 HIS 80 7.692% * 41.8294% (0.92 2.15 1.92) = 41.829% kept HB VAL 73 - HD2 HIS 80 7.692% * 6.7098% (0.87 0.36 1.34) = 6.710% kept HB2 ARG+ 47 - HD2 HIS 80 7.692% * 1.8789% (0.87 0.10 0.02) = 1.879% kept HG2 LYS+ 34 - HD2 HIS 80 7.692% * 0.3999% (0.94 0.02 0.02) = 0.400% HD3 LYS+ 34 - HD2 HIS 80 7.692% * 0.3999% (0.94 0.02 0.02) = 0.400% QD LYS+ 92 - HD2 HIS 80 7.692% * 0.3209% (0.76 0.02 0.02) = 0.321% QD LYS+ 120 - HD2 HIS 80 7.692% * 0.3063% (0.72 0.02 0.02) = 0.306% QD LYS+ 119 - HD2 HIS 80 7.692% * 0.2592% (0.61 0.02 0.02) = 0.259% HB2 LEU 7 - HD2 HIS 80 7.692% * 0.1504% (0.36 0.02 0.12) = 0.150% HG LEU 7 - HD2 HIS 80 7.692% * 0.0892% (0.21 0.02 0.12) = 0.089% HB3 LEU 37 - HD2 HIS 80 7.692% * 0.0892% (0.21 0.02 0.02) = 0.089% QB LYS+ 118 - HD2 HIS 80 7.692% * 0.0702% (0.17 0.02 0.02) = 0.070% Peak 201 (0.70, 6.99, 117.72 ppm): 6 chemical-shift based assignments, quality = 0.887, support = 2.29, residual support = 9.84: QD1 ILE 79 - HD2 HIS 80 16.667% * 36.2762% (0.89 3.76 24.56) = 36.276% kept QD1 LEU 57 - HD2 HIS 80 16.667% * 18.5616% (0.89 1.92 1.76) = 18.562% kept QG2 VAL 4 - HD2 HIS 80 16.667% * 15.3118% (0.89 1.59 1.71) = 15.312% kept QG1 VAL 4 - HD2 HIS 80 16.667% * 12.5380% (0.85 1.37 1.71) = 12.538% kept QG2 VAL 73 - HD2 HIS 80 16.667% * 9.4777% (0.91 0.96 1.34) = 9.478% kept QG1 VAL 82 - HD2 HIS 80 16.667% * 7.8348% (0.85 0.86 0.02) = 7.835% kept Peak 202 (4.82, 6.99, 117.72 ppm): 4 chemical-shift based assignments, quality = 0.489, support = 2.62, residual support = 23.8: HA ASN 12 - HD2 HIS 80 25.000% * 34.7446% (0.82 1.50 10.03) = 34.745% kept HA THR 10 - HD2 HIS 80 25.000% * 25.3940% (0.39 2.32 16.44) = 25.394% kept HA ILE 79 - HD2 HIS 80 25.000% * 22.8092% (0.15 5.54 24.56) = 22.809% kept HA GLN 49 - HD2 HIS 80 25.000% * 17.0521% (0.42 1.43 61.80) = 17.052% kept Peak 203 (5.64, 6.99, 117.72 ppm): 1 chemical-shift based assignment, quality = 0.927, support = 5.32, residual support = 91.4: HA HIS 80 - HD2 HIS 80 100.000% *100.0000% (0.93 5.32 91.38) = 100.000% kept Peak 204 (3.10, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.454, support = 1.9, residual support = 4.96: HA VAL 73 - HE1 HIS 80 50.000% * 58.3199% (0.65 1.14 1.34) = 58.320% kept HB2 ASN 12 - HE1 HIS 80 50.000% * 41.6801% (0.18 2.98 10.03) = 41.680% kept Peak 205 (0.70, 7.29, 137.88 ppm): 6 chemical-shift based assignments, quality = 0.843, support = 1.86, residual support = 8.26: QD1 ILE 79 - HE1 HIS 80 16.667% * 29.5209% (0.85 2.62 24.56) = 29.521% kept QG2 VAL 73 - HE1 HIS 80 16.667% * 24.1798% (0.87 2.10 1.34) = 24.180% kept QG2 VAL 4 - HE1 HIS 80 16.667% * 18.0338% (0.85 1.60 1.71) = 18.034% kept QG1 VAL 4 - HE1 HIS 80 16.667% * 14.9987% (0.80 1.40 1.71) = 14.999% kept QG1 VAL 82 - HE1 HIS 80 16.667% * 6.7623% (0.80 0.63 0.02) = 6.762% kept QD1 LEU 57 - HE1 HIS 80 16.667% * 6.5045% (0.85 0.58 1.76) = 6.504% kept Peak 206 (1.07, 7.29, 137.88 ppm): 4 chemical-shift based assignments, quality = 0.663, support = 2.73, residual support = 28.2: QB ALA 81 - HE1 HIS 80 25.000% * 51.1031% (0.85 1.00 2.42 46.30) = 51.103% kept QG2 THR 10 - HE1 HIS 80 25.000% * 24.6031% (0.19 1.00 5.14 16.44) = 24.603% kept HB3 LEU 50 - HE1 HIS 80 25.000% * 20.5569% (0.75 1.00 1.10 2.24) = 20.557% kept T QD2 LEU 71 - HE1 HIS 80 25.000% * 3.7369% (0.75 10.00 0.02 0.02) = 3.737% kept Peak 207 (4.58, 7.29, 137.88 ppm): 3 chemical-shift based assignments, quality = 0.242, support = 1.3, residual support = 14.7: HB THR 10 - HE1 HIS 80 33.333% * 89.2247% (0.18 1.45 16.44) = 89.225% kept HA ASP- 112 - HE1 HIS 80 33.333% * 5.3877% (0.78 0.02 0.02) = 5.388% kept HA ASP- 105 - HE1 HIS 80 33.333% * 5.3877% (0.78 0.02 0.02) = 5.388% kept Peak 208 (4.83, 7.29, 137.88 ppm): 5 chemical-shift based assignments, quality = 0.703, support = 4.4, residual support = 16.3: HA ASN 12 - HE1 HIS 80 20.000% * 54.0918% (0.89 5.10 10.03) = 54.092% kept HA THR 10 - HE1 HIS 80 20.000% * 26.9101% (0.62 3.69 16.44) = 26.910% kept HA ILE 79 - HE1 HIS 80 20.000% * 14.0048% (0.31 3.86 24.56) = 14.005% kept HA GLN 49 - HE1 HIS 80 20.000% * 4.9513% (0.20 2.09 61.80) = 4.951% kept HA ASP- 54 - HE1 HIS 80 20.000% * 0.0421% (0.18 0.02 0.02) = 0.042% Peak 209 (5.13, 7.29, 137.88 ppm): 4 chemical-shift based assignments, quality = 0.629, support = 3.51, residual support = 10.1: HA THR 11 - HE1 HIS 80 25.000% * 76.4580% (0.58 4.35 10.57) = 76.458% kept HA PHE 51 - HE1 HIS 80 25.000% * 21.8402% (0.85 0.85 9.29) = 21.840% kept HA LEU 7 - HE1 HIS 80 25.000% * 0.9105% (0.37 0.08 0.12) = 0.911% HA MET 46 - HE1 HIS 80 25.000% * 0.7913% (0.31 0.09 0.02) = 0.791% Peak 210 (5.65, 7.29, 137.88 ppm): 1 chemical-shift based assignment, quality = 0.685, support = 3.83, residual support = 91.4: HA HIS 80 - HE1 HIS 80 100.000% *100.0000% (0.69 3.83 91.38) = 100.000% kept Peak 211 (7.00, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.79, support = 3.43, residual support = 87.8: O T HD2 HIS 80 - HE1 HIS 80 50.000% * 95.6202% (0.80 10.0 10.00 3.52 91.38) = 95.620% kept QE PHE 51 - HE1 HIS 80 50.000% * 4.3798% (0.47 1.0 1.00 1.56 9.29) = 4.380% kept Peak 212 (7.45, 7.29, 137.88 ppm): 2 chemical-shift based assignments, quality = 0.366, support = 0.571, residual support = 60.3: HE21 GLN 49 - HE1 HIS 80 50.000% * 97.4992% (0.37 0.59 61.80) = 97.499% kept HZ2 TRP 117 - HE1 HIS 80 50.000% * 2.5008% (0.28 0.02 0.02) = 2.501% kept Peak 213 (8.07, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 3.14, residual support = 30.1: HN PHE 91 - QD PHE 91 14.286% * 85.8811% (0.57 3.61 35.04) = 85.881% kept HN LEU 71 - QD PHE 91 14.286% * 8.4918% (0.45 0.45 0.02) = 8.492% kept HN VAL 114 - QD PHE 91 14.286% * 3.4002% (0.34 0.24 0.15) = 3.400% kept HN ASP- 30 - QD PHE 91 14.286% * 0.8119% (0.97 0.02 0.02) = 0.812% HN ASP- 54 - QD PHE 91 14.286% * 0.7958% (0.95 0.02 0.02) = 0.796% HN LEU 35 - QD PHE 91 14.286% * 0.4095% (0.49 0.02 0.02) = 0.409% HN THR 106 - QD PHE 91 14.286% * 0.2098% (0.25 0.02 0.02) = 0.210% Peak 214 (4.54, 7.28, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.915, support = 1.15, residual support = 11.4: T HA TYR 100 - QE PHE 91 12.500% * 51.2287% (0.92 10.00 0.45 0.11) = 51.229% kept HA PHE 91 - QE PHE 91 12.500% * 32.3096% (0.95 1.00 2.78 35.04) = 32.310% kept T HA SER 45 - QE PHE 91 12.500% * 10.0564% (0.92 10.00 0.09 0.02) = 10.056% kept HB THR 10 - QE PHE 91 12.500% * 2.9178% (0.69 1.00 0.35 0.02) = 2.918% kept HA LYS+ 20 - QE PHE 91 12.500% * 2.6205% (0.90 1.00 0.24 0.02) = 2.621% kept HB THR 11 - QE PHE 91 12.500% * 0.4621% (0.18 1.00 0.21 0.02) = 0.462% HA THR 41 - QE PHE 91 12.500% * 0.2456% (1.00 1.00 0.02 0.02) = 0.246% HA PRO 23 - QE PHE 91 12.500% * 0.1592% (0.65 1.00 0.02 0.02) = 0.159% Peak 215 (4.54, 7.18, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.907, support = 3.22, residual support = 26.0: HA PHE 91 - QD PHE 91 12.500% * 74.2574% (0.95 4.20 35.04) = 74.257% kept HA SER 45 - QD PHE 91 12.500% * 7.8375% (0.92 0.45 0.02) = 7.838% kept HA TYR 100 - QD PHE 91 12.500% * 6.3277% (0.92 0.37 0.11) = 6.328% kept HB THR 10 - QD PHE 91 12.500% * 4.5437% (0.69 0.35 0.02) = 4.544% kept HA LYS+ 20 - QD PHE 91 12.500% * 3.4362% (0.90 0.21 0.02) = 3.436% kept HB THR 11 - QD PHE 91 12.500% * 1.9597% (0.18 0.60 0.02) = 1.960% kept HA PRO 23 - QD PHE 91 12.500% * 1.2649% (0.65 0.10 0.02) = 1.265% kept HA THR 41 - QD PHE 91 12.500% * 0.3728% (1.00 0.02 0.02) = 0.373% Peak 216 (3.08, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.746, support = 3.87, residual support = 30.6: O HB2 PHE 91 - QD PHE 91 20.000% * 86.8951% (0.73 10.0 4.14 35.04) = 86.895% kept HB2 ASN 12 - QD PHE 91 20.000% * 11.9328% (0.90 1.0 2.22 1.03) = 11.933% kept HD2 ARG+ 47 - QD PHE 91 20.000% * 1.1087% (0.69 1.0 0.27 0.02) = 1.109% kept HE2 LYS+ 34 - QD PHE 91 20.000% * 0.0449% (0.38 1.0 0.02 0.02) = 0.045% HB2 TYR 107 - QD PHE 91 20.000% * 0.0185% (0.15 1.0 0.02 0.02) = 0.018% Peak 217 (2.99, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.611, support = 3.91, residual support = 33.6: O HB3 PHE 91 - QD PHE 91 20.000% * 95.7601% (0.61 10.0 4.07 35.04) = 95.760% kept HD3 ARG+ 47 - QD PHE 91 20.000% * 2.4580% (0.90 1.0 0.35 0.02) = 2.458% kept HB2 TYR 100 - QD PHE 91 20.000% * 1.4797% (0.57 1.0 0.33 0.11) = 1.480% kept HB2 ASP- 52 - QD PHE 91 20.000% * 0.1565% (0.99 1.0 0.02 0.02) = 0.156% HE3 LYS+ 32 - QD PHE 91 20.000% * 0.1457% (0.92 1.0 0.02 1.14) = 0.146% Peak 219 (3.08, 7.28, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.713, support = 2.48, residual support = 30.9: HB2 PHE 91 - QE PHE 91 20.000% * 88.2559% (0.73 2.76 35.04) = 88.256% kept HD2 ARG+ 47 - QE PHE 91 20.000% * 10.4894% (0.69 0.35 0.02) = 10.489% kept HB2 ASN 12 - QE PHE 91 20.000% * 0.7889% (0.90 0.02 1.03) = 0.789% HE2 LYS+ 34 - QE PHE 91 20.000% * 0.3301% (0.38 0.02 0.02) = 0.330% HB2 TYR 107 - QE PHE 91 20.000% * 0.1357% (0.15 0.02 0.02) = 0.136% Peak 220 (3.00, 7.28, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.54, support = 1.93, residual support = 20.2: HB3 PHE 91 - QE PHE 91 16.667% * 57.3858% (0.38 3.08 35.04) = 57.386% kept HB2 TYR 100 - QE PHE 91 16.667% * 19.8661% (0.80 0.50 0.11) = 19.866% kept HD3 ARG+ 47 - QE PHE 91 16.667% * 13.3604% (1.00 0.27 0.02) = 13.360% kept HE2 LYS+ 58 - QE PHE 91 16.667% * 5.7219% (0.22 0.52 0.86) = 5.722% kept HE3 LYS+ 32 - QE PHE 91 16.667% * 2.7077% (0.73 0.08 1.14) = 2.708% kept HB2 ASP- 52 - QE PHE 91 16.667% * 0.9581% (0.97 0.02 0.02) = 0.958% Peak 221 (2.57, 7.28, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.703, support = 1.4, residual support = 2.02: QG MET 18 - QE PHE 91 14.286% * 55.6567% (0.95 1.57 2.17) = 55.657% kept HB2 ASP- 90 - QE PHE 91 14.286% * 17.3428% (0.22 2.08 4.66) = 17.343% kept HB3 TYR 5 - QE PHE 91 14.286% * 13.1971% (0.53 0.67 0.02) = 13.197% kept HB3 ASP- 44 - QE PHE 91 14.286% * 12.3420% (0.53 0.63 0.02) = 12.342% kept HB3 HIS 80 - QE PHE 91 14.286% * 1.0495% (0.31 0.09 0.02) = 1.049% kept HB3 ASP- 93 - QE PHE 91 14.286% * 0.2809% (0.38 0.02 0.02) = 0.281% HB3 ASP- 75 - QE PHE 91 14.286% * 0.1311% (0.18 0.02 0.02) = 0.131% Peak 222 (2.04, 7.28, 131.79 ppm): 11 chemical-shift based assignments, quality = 0.7, support = 0.906, residual support = 1.02: QB MET 18 - QE PHE 91 9.091% * 37.0301% (0.65 1.59 2.17) = 37.030% kept HG3 GLN 49 - QE PHE 91 9.091% * 21.2045% (0.98 0.60 0.50) = 21.204% kept HB ILE 79 - QE PHE 91 9.091% * 13.6239% (0.49 0.78 0.75) = 13.624% kept HB VAL 97 - QE PHE 91 9.091% * 12.3359% (0.80 0.43 0.02) = 12.336% kept HB VAL 114 - QE PHE 91 9.091% * 6.2100% (0.57 0.30 0.15) = 6.210% kept QB LYS+ 99 - QE PHE 91 9.091% * 3.8710% (0.49 0.22 0.02) = 3.871% kept QG MET 96 - QE PHE 91 9.091% * 2.4926% (0.87 0.08 0.02) = 2.493% kept HB2 GLN 56 - QE PHE 91 9.091% * 1.6805% (0.45 0.10 0.02) = 1.680% kept HB2 LEU 31 - QE PHE 91 9.091% * 1.1126% (0.41 0.08 0.02) = 1.113% kept HB VAL 38 - QE PHE 91 9.091% * 0.2962% (0.41 0.02 0.02) = 0.296% HG3 GLU- 60 - QE PHE 91 9.091% * 0.1426% (0.20 0.02 0.02) = 0.143% Peak 223 (1.66, 7.28, 131.79 ppm): 12 chemical-shift based assignments, quality = 0.868, support = 0.785, residual support = 0.786: HB3 LYS+ 58 - QE PHE 91 8.333% * 27.5912% (1.00 1.00 0.86) = 27.591% kept HG LEU 7 - QE PHE 91 8.333% * 23.7516% (1.00 0.87 1.00) = 23.752% kept HB2 LEU 7 - QE PHE 91 8.333% * 22.2283% (0.92 0.88 1.00) = 22.228% kept QD LYS+ 92 - QE PHE 91 8.333% * 7.2086% (0.53 0.50 1.23) = 7.209% kept HB2 ARG+ 47 - QE PHE 91 8.333% * 6.3621% (0.38 0.62 0.02) = 6.362% kept QD LYS+ 99 - QE PHE 91 8.333% * 5.8532% (0.97 0.22 0.02) = 5.853% kept QG2 THR 10 - QE PHE 91 8.333% * 5.5495% (0.57 0.35 0.02) = 5.549% kept QB LYS+ 118 - QE PHE 91 8.333% * 0.5483% (1.00 0.02 0.02) = 0.548% QD LYS+ 119 - QE PHE 91 8.333% * 0.3775% (0.69 0.02 0.02) = 0.377% QD LYS+ 120 - QE PHE 91 8.333% * 0.3111% (0.57 0.02 0.02) = 0.311% HG2 LYS+ 34 - QE PHE 91 8.333% * 0.1223% (0.22 0.02 0.02) = 0.122% HD3 LYS+ 34 - QE PHE 91 8.333% * 0.0962% (0.18 0.02 0.02) = 0.096% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 224 (0.88, 7.28, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.823, support = 0.953, residual support = 0.502: QD1 LEU 7 - QE PHE 91 16.667% * 39.9471% (0.76 1.26 1.00) = 39.947% kept QG1 VAL 114 - QE PHE 91 16.667% * 37.7326% (1.00 0.91 0.15) = 37.733% kept QD1 LEU 50 - QE PHE 91 16.667% * 13.6463% (0.53 0.63 0.34) = 13.646% kept QG2 VAL 38 - QE PHE 91 16.667% * 8.3031% (0.84 0.24 0.02) = 8.303% kept QD2 LEU 37 - QE PHE 91 16.667% * 0.2068% (0.25 0.02 0.02) = 0.207% QD1 LEU 68 - QE PHE 91 16.667% * 0.1641% (0.20 0.02 0.02) = 0.164% Peak 225 (0.71, 7.28, 131.79 ppm): 8 chemical-shift based assignments, quality = 0.891, support = 0.676, residual support = 0.504: QG1 VAL 4 - QE PHE 91 12.500% * 35.3631% (0.95 1.01 0.70) = 35.363% kept QD1 LEU 57 - QE PHE 91 12.500% * 20.2258% (0.90 0.61 0.12) = 20.226% kept QG2 VAL 4 - QE PHE 91 12.500% * 18.7824% (0.90 0.57 0.70) = 18.782% kept QD1 ILE 79 - QE PHE 91 12.500% * 12.8559% (0.90 0.39 0.75) = 12.856% kept QG2 VAL 73 - QE PHE 91 12.500% * 9.9041% (0.87 0.31 0.02) = 9.904% kept QG2 ILE 48 - QE PHE 91 12.500% * 2.3327% (0.22 0.28 0.02) = 2.333% kept QG1 VAL 82 - QE PHE 91 12.500% * 0.3308% (0.45 0.02 0.02) = 0.331% QD2 LEU 35 - QE PHE 91 12.500% * 0.2051% (0.28 0.02 0.02) = 0.205% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 226 (2.57, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.673, support = 1.36, residual support = 1.96: QG MET 18 - QD PHE 91 14.286% * 51.0491% (0.95 1.51 2.17) = 51.049% kept HB2 ASP- 90 - QD PHE 91 14.286% * 18.2543% (0.22 2.29 4.66) = 18.254% kept HB3 ASP- 44 - QD PHE 91 14.286% * 12.3372% (0.53 0.66 0.02) = 12.337% kept HB3 TYR 5 - QD PHE 91 14.286% * 12.1223% (0.53 0.64 0.02) = 12.122% kept HB3 HIS 80 - QD PHE 91 14.286% * 3.9211% (0.31 0.35 0.02) = 3.921% kept HB3 ASP- 93 - QD PHE 91 14.286% * 2.1905% (0.38 0.16 0.02) = 2.190% kept HB3 ASP- 75 - QD PHE 91 14.286% * 0.1254% (0.18 0.02 0.02) = 0.125% Peak 227 (0.87, 7.18, 131.93 ppm): 10 chemical-shift based assignments, quality = 0.869, support = 0.568, residual support = 0.496: QD1 LEU 50 - QD PHE 91 10.000% * 44.2393% (0.95 0.77 0.34) = 44.239% kept QD1 LEU 7 - QD PHE 91 10.000% * 32.8094% (1.00 0.54 1.00) = 32.809% kept QG1 VAL 114 - QD PHE 91 10.000% * 12.6465% (0.69 0.30 0.15) = 12.646% kept QD1 LEU 68 - QD PHE 91 10.000% * 3.3064% (0.61 0.09 0.02) = 3.306% kept QD1 ILE 9 - QD PHE 91 10.000% * 2.3098% (0.34 0.11 0.02) = 2.310% kept QG2 ILE 9 - QD PHE 91 10.000% * 1.6885% (0.25 0.11 0.02) = 1.688% kept QG1 VAL 84 - QD PHE 91 10.000% * 1.4463% (0.28 0.09 0.02) = 1.446% kept QD2 LEU 37 - QD PHE 91 10.000% * 0.8308% (0.69 0.02 0.02) = 0.831% QG2 VAL 38 - QD PHE 91 10.000% * 0.4539% (0.38 0.02 0.02) = 0.454% QG2 VAL 39 - QD PHE 91 10.000% * 0.2693% (0.22 0.02 0.02) = 0.269% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 228 (0.71, 7.18, 131.93 ppm): 8 chemical-shift based assignments, quality = 0.893, support = 1.0, residual support = 0.574: QD1 ILE 79 - QD PHE 91 12.500% * 29.8466% (0.90 1.33 0.75) = 29.847% kept QG1 VAL 4 - QD PHE 91 12.500% * 23.7853% (0.95 1.00 0.70) = 23.785% kept QG2 VAL 4 - QD PHE 91 12.500% * 22.9606% (0.90 1.02 0.70) = 22.961% kept QD1 LEU 57 - QD PHE 91 12.500% * 15.8540% (0.90 0.70 0.12) = 15.854% kept QG2 VAL 73 - QD PHE 91 12.500% * 5.6726% (0.87 0.26 0.02) = 5.673% kept QG2 ILE 48 - QD PHE 91 12.500% * 1.5166% (0.22 0.27 0.02) = 1.517% kept QG1 VAL 82 - QD PHE 91 12.500% * 0.2249% (0.45 0.02 0.02) = 0.225% QD2 LEU 35 - QD PHE 91 12.500% * 0.1395% (0.28 0.02 0.02) = 0.139% Peak 229 (2.04, 7.18, 131.93 ppm): 13 chemical-shift based assignments, quality = 0.873, support = 1.04, residual support = 0.867: QB MET 18 - QD PHE 91 7.692% * 27.7543% (0.87 1.45 2.17) = 27.754% kept HG3 GLN 49 - QD PHE 91 7.692% * 25.4036% (0.98 1.17 0.50) = 25.404% kept HB VAL 114 - QD PHE 91 7.692% * 16.1565% (0.80 0.91 0.15) = 16.157% kept HB ILE 79 - QD PHE 91 7.692% * 14.7523% (0.73 0.92 0.75) = 14.752% kept QG MET 96 - QD PHE 91 7.692% * 9.5764% (0.99 0.44 0.02) = 9.576% kept HB VAL 97 - QD PHE 91 7.692% * 5.3859% (0.97 0.25 0.02) = 5.386% kept QB LYS+ 99 - QD PHE 91 7.692% * 0.3214% (0.73 0.02 0.02) = 0.321% HG3 GLU- 60 - QD PHE 91 7.692% * 0.1661% (0.38 0.02 0.02) = 0.166% HB2 GLN 56 - QD PHE 91 7.692% * 0.1103% (0.25 0.02 0.02) = 0.110% HG3 MET 46 - QD PHE 91 7.692% * 0.0985% (0.22 0.02 0.02) = 0.099% HB2 LEU 31 - QD PHE 91 7.692% * 0.0985% (0.22 0.02 0.02) = 0.099% HB VAL 38 - QD PHE 91 7.692% * 0.0985% (0.22 0.02 0.02) = 0.099% HB3 LYS+ 34 - QD PHE 91 7.692% * 0.0775% (0.18 0.02 0.02) = 0.078% Peak 230 (1.86, 7.18, 131.93 ppm): 11 chemical-shift based assignments, quality = 0.817, support = 1.11, residual support = 0.869: HB2 LYS+ 58 - QD PHE 91 9.091% * 44.0696% (0.99 1.45 0.86) = 44.070% kept HG3 PRO 17 - QD PHE 91 9.091% * 30.2388% (0.76 1.29 1.35) = 30.239% kept HB2 LYS+ 69 - QD PHE 91 9.091% * 7.5275% (0.92 0.27 0.02) = 7.527% kept QB GLU- 89 - QD PHE 91 9.091% * 5.6656% (0.41 0.45 0.15) = 5.666% kept QB LYS+ 32 - QD PHE 91 9.091% * 5.2984% (0.73 0.24 1.14) = 5.298% kept HB2 LEU 50 - QD PHE 91 9.091% * 4.1390% (0.20 0.68 0.34) = 4.139% kept QB GLU- 98 - QD PHE 91 9.091% * 1.5641% (0.65 0.08 0.02) = 1.564% kept QB GLU- 60 - QD PHE 91 9.091% * 0.5811% (0.95 0.02 0.02) = 0.581% HB VAL 82 - QD PHE 91 9.091% * 0.4461% (0.73 0.02 0.02) = 0.446% HB VAL 39 - QD PHE 91 9.091% * 0.2990% (0.49 0.02 0.02) = 0.299% QB GLU- 101 - QD PHE 91 9.091% * 0.1708% (0.28 0.02 0.02) = 0.171% Peak 231 (1.86, 7.28, 131.79 ppm): 11 chemical-shift based assignments, quality = 0.814, support = 1.27, residual support = 0.908: HG3 PRO 17 - QE PHE 91 9.091% * 44.1554% (0.76 1.85 1.35) = 44.155% kept HB2 LYS+ 58 - QE PHE 91 9.091% * 34.9164% (0.99 1.13 0.86) = 34.916% kept HB2 LYS+ 69 - QE PHE 91 9.091% * 10.8556% (0.92 0.38 0.02) = 10.856% kept HB2 LEU 50 - QE PHE 91 9.091% * 2.4570% (0.20 0.40 0.34) = 2.457% kept QB GLU- 89 - QE PHE 91 9.091% * 2.2868% (0.41 0.18 0.15) = 2.287% kept QB GLU- 101 - QE PHE 91 9.091% * 1.9162% (0.28 0.22 0.02) = 1.916% kept QB GLU- 98 - QE PHE 91 9.091% * 1.6110% (0.65 0.08 0.02) = 1.611% kept QB GLU- 60 - QE PHE 91 9.091% * 0.5907% (0.95 0.02 0.02) = 0.591% QB LYS+ 32 - QE PHE 91 9.091% * 0.4535% (0.73 0.02 1.14) = 0.453% HB VAL 82 - QE PHE 91 9.091% * 0.4535% (0.73 0.02 0.02) = 0.453% HB VAL 39 - QE PHE 91 9.091% * 0.3040% (0.49 0.02 0.02) = 0.304% Peak 232 (1.47, 7.18, 131.93 ppm): 7 chemical-shift based assignments, quality = 0.805, support = 0.58, residual support = 0.456: HG12 ILE 79 - QD PHE 91 14.286% * 46.7815% (1.00 0.75 0.75) = 46.781% kept QG2 THR 10 - QD PHE 91 14.286% * 21.4737% (0.99 0.35 0.02) = 21.474% kept HB3 LYS+ 58 - QD PHE 91 14.286% * 11.1857% (0.19 0.93 0.86) = 11.186% kept HG2 ARG+ 78 - QD PHE 91 14.286% * 10.8643% (0.49 0.35 0.02) = 10.864% kept HB2 LYS+ 21 - QD PHE 91 14.286% * 6.8576% (0.61 0.18 0.02) = 6.858% kept HG13 ILE 9 - QD PHE 91 14.286% * 2.6432% (0.38 0.11 0.02) = 2.643% kept QG LYS+ 33 - QD PHE 91 14.286% * 0.1941% (0.15 0.02 0.24) = 0.194% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 233 (2.26, 7.18, 131.93 ppm): 5 chemical-shift based assignments, quality = 0.926, support = 0.381, residual support = 0.274: HB2 GLN 49 - QD PHE 91 20.000% * 52.6237% (0.98 0.50 0.50) = 52.624% kept HG2 GLU- 19 - QD PHE 91 20.000% * 29.3517% (0.80 0.34 0.02) = 29.352% kept HB VAL 84 - QD PHE 91 20.000% * 9.1507% (1.00 0.09 0.02) = 9.151% kept HB3 TYR 22 - QD PHE 91 20.000% * 8.4528% (0.99 0.08 0.02) = 8.453% kept HG2 MET 46 - QD PHE 91 20.000% * 0.4211% (0.20 0.02 0.02) = 0.421% Not enough support, support cutoff is 0.46 Peak unassigned. Peak 234 (4.20, 7.18, 131.93 ppm): 9 chemical-shift based assignments, quality = 0.8, support = 0.649, residual support = 0.694: HA LYS+ 92 - QD PHE 91 11.111% * 55.7108% (0.84 0.95 1.23) = 55.711% kept HA THR 2 - QD PHE 91 11.111% * 21.1106% (0.95 0.32 0.02) = 21.111% kept HA THR 85 - QD PHE 91 11.111% * 13.1172% (0.69 0.27 0.02) = 13.117% kept HA GLU- 3 - QD PHE 91 11.111% * 5.2573% (0.25 0.30 0.02) = 5.257% kept HA1 GLY 76 - QD PHE 91 11.111% * 1.2961% (0.92 0.02 0.02) = 1.296% kept HB THR 2 - QD PHE 91 11.111% * 1.1728% (0.84 0.02 0.02) = 1.173% kept HA LYS+ 99 - QD PHE 91 11.111% * 1.1728% (0.84 0.02 0.02) = 1.173% kept HB THR 85 - QD PHE 91 11.111% * 0.6834% (0.49 0.02 0.02) = 0.683% HA ALA 116 - QD PHE 91 11.111% * 0.4789% (0.34 0.02 0.02) = 0.479% Not enough total support, support cutoff is 0.92 Peak unassigned. Peak 235 (4.42, 6.78, 118.33 ppm): 18 chemical-shift based assignments, quality = 0.89, support = 1.91, residual support = 34.2: HA TYR 107 - QE TYR 107 5.556% * 91.4103% (0.97 2.09 37.37) = 91.410% kept HA SER 113 - QE TYR 100 5.556% * 1.9033% (0.41 0.10 0.02) = 1.903% kept HA SER 113 - QE TYR 107 5.556% * 0.9060% (1.00 0.02 0.02) = 0.906% HA SER 103 - QE TYR 107 5.556% * 0.8881% (0.98 0.02 0.02) = 0.888% HB THR 42 - QE TYR 107 5.556% * 0.8744% (0.97 0.02 0.02) = 0.874% HA1 GLY 59 - QE TYR 107 5.556% * 0.6579% (0.73 0.02 0.02) = 0.658% HA GLN 56 - QE TYR 107 5.556% * 0.6224% (0.69 0.02 0.02) = 0.622% HA SER 103 - QE TYR 100 5.556% * 0.3651% (0.40 0.02 0.02) = 0.365% HB THR 42 - QE TYR 100 5.556% * 0.3594% (0.40 0.02 0.02) = 0.359% HA TYR 107 - QE TYR 100 5.556% * 0.3594% (0.40 0.02 0.02) = 0.359% HA ASP- 30 - QE TYR 107 5.556% * 0.3400% (0.38 0.02 0.02) = 0.340% HA TYR 77 - QE TYR 107 5.556% * 0.2796% (0.31 0.02 0.02) = 0.280% HA1 GLY 59 - QE TYR 100 5.556% * 0.2704% (0.30 0.02 0.02) = 0.270% HA GLN 56 - QE TYR 100 5.556% * 0.2558% (0.28 0.02 0.02) = 0.256% HA ASP- 70 - QE TYR 107 5.556% * 0.1793% (0.20 0.02 0.02) = 0.179% HA ASP- 30 - QE TYR 100 5.556% * 0.1398% (0.15 0.02 0.02) = 0.140% HA TYR 77 - QE TYR 100 5.556% * 0.1150% (0.13 0.02 0.02) = 0.115% HA ASP- 70 - QE TYR 100 5.556% * 0.0737% (0.08 0.02 0.02) = 0.074% Peak 236 (4.61, 7.19, 127.34 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 0.956, residual support = 6.78: HA TRP 117 - HD1 TRP 117 20.000% * 96.8483% (1.00 0.99 7.00) = 96.848% kept HA THR 42 - HD1 TRP 117 20.000% * 1.4248% (0.73 0.02 0.02) = 1.425% kept HA ASP- 112 - HD1 TRP 117 20.000% * 0.6693% (0.34 0.02 0.02) = 0.669% HA ASP- 105 - HD1 TRP 117 20.000% * 0.6693% (0.34 0.02 0.02) = 0.669% HA ASP- 15 - HD1 TRP 117 20.000% * 0.3883% (0.20 0.02 0.02) = 0.388% Peak 237 (3.21, 7.19, 127.34 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 1.0, residual support = 7.0: O QB TRP 117 - HD1 TRP 117 100.000% *100.0000% (0.90 10.0 1.00 7.00) = 100.000% kept Peak 238 (1.14, 7.35, 131.43 ppm): 9 chemical-shift based assignments, quality = 0.629, support = 1.22, residual support = 2.2: T HG3 ARG+ 78 - QE PHE 16 11.111% * 87.9824% (0.65 10.00 1.33 2.35) = 87.982% kept HG2 ARG+ 74 - QE PHE 16 11.111% * 3.1785% (0.53 1.00 0.59 0.02) = 3.179% kept QG2 THR 14 - QE PHE 16 11.111% * 3.0844% (0.53 1.00 0.57 3.87) = 3.084% kept HB3 LEU 68 - QE PHE 16 11.111% * 2.5553% (0.65 1.00 0.39 0.13) = 2.555% kept QG2 THR 2 - QE PHE 16 11.111% * 2.1813% (0.49 1.00 0.44 0.39) = 2.181% kept T QG2 THR 10 - QE PHE 16 11.111% * 0.7854% (0.38 10.00 0.02 0.02) = 0.785% QG2 THR 111 - QE PHE 16 11.111% * 0.0997% (0.49 1.00 0.02 0.02) = 0.100% HB3 LYS+ 20 - QE PHE 16 11.111% * 0.0698% (0.34 1.00 0.02 0.02) = 0.070% HB3 LEU 57 - QE PHE 16 11.111% * 0.0632% (0.31 1.00 0.02 0.02) = 0.063% Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 28 with multiple volume contributions : 162 eliminated by violation filter : 0 Peaks: selected : 220 without assignment : 19 with assignment : 201 with unique assignment : 46 with multiple assignment : 155 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 180 Atoms with eliminated volume contribution > 2.5: QD PHE 91 4.0