============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 6 0.900 46.250 -49.439 -15.275 -99.200 -91.000 HIS 9 0.900 40.781 -49.061 -19.886 -99.200 -91.000 HIS 20 0.900 28.676 -47.809 -9.736 -99.200 -91.000 HIS 23 0.900 24.906 -43.187 -8.773 -99.200 -91.000 HIS 34 0.900 7.819 -47.320 -1.134 -99.200 -91.000 HIS 35 0.900 14.365 -47.506 -0.932 -99.200 -91.000 HIS 36 0.900 14.267 -41.527 -4.972 -99.200 -91.000 TYR 43 0.840 12.729 -57.057 -3.685 -99.200 -91.000 HIS 44 0.900 10.530 -66.128 -6.027 -99.200 -91.000 TYR 47 0.840 9.066 -62.578 -1.561 -99.200 -91.000 PHE 48 1.000 9.114 -69.125 6.280 -99.200 -91.000 TYR 55 0.840 13.455 -77.381 16.966 -99.200 -91.000 PHE 56 1.000 12.925 -75.140 21.057 -99.200 -91.000 HIS 57 0.900 13.667 -79.032 22.012 -99.200 -91.000 HIS 62 0.900 18.519 -81.311 18.048 -99.200 -91.000 PHE 63 1.000 16.689 -86.448 20.815 -99.200 -91.000 TRP 64 1.040 24.488 -86.836 20.639 -99.200 -91.000 TRP6 64 1.020 26.469 -86.032 21.592 -99.200 -91.000 TRP 74 1.040 26.094-102.271 -0.654 -99.200 -91.000 TRP6 74 1.020 27.436-102.997 -2.429 -99.200 -91.000 TYR 85 0.840 38.797-103.873 12.307 -99.200 -91.000 TYR 104 0.840 27.370 -93.413 18.363 -99.200 -91.000 PHE 124 1.000 15.811 -97.809 19.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1iV1 THR 5 HA 0.02 0.06 0.14 -0.75 4.39 3.85 1s1iV1 THR 5 HB 0.01 0.08 0.09 -0.04 4.32 4.46 1s1iV1 THR 5 HG23 0.02 -0.10 0.02 -0.04 1.22 1.13 1s1iV1 LYS 6 H 0.02 0.13 0.13 -0.55 8.42 8.13 1s1iV1 LYS 6 HA 0.03 0.10 0.40 -0.75 4.32 4.09 1s1iV1 LYS 6 HB2 0.01 -0.06 0.11 -0.04 1.87 1.89 1s1iV1 LYS 6 HB3 -0.00 0.08 0.04 -0.04 1.79 1.87 1s1iV1 LYS 6 HG2 -0.01 0.02 0.05 -0.04 1.46 1.48 1s1iV1 LYS 6 HG3 -0.00 0.04 0.06 -0.04 1.46 1.51 1s1iV1 LYS 6 HD2 0.00 0.04 0.05 -0.04 1.69 1.73 1s1iV1 LYS 6 HD3 0.01 -0.10 0.12 -0.04 1.68 1.66 1s1iV1 LYS 6 HE2 0.01 0.02 0.08 -0.04 2.99 3.05 1s1iV1 LYS 6 HE3 0.01 -0.09 0.13 -0.04 2.99 3.00 1s1iV1 THR 7 H 0.03 -0.01 -0.12 -0.55 8.28 7.64 1s1iV1 THR 7 HA 0.07 0.10 0.29 -0.75 4.39 4.09 1s1iV1 THR 7 HB 0.03 -0.05 0.06 -0.04 4.32 4.31 1s1iV1 THR 7 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.08 1s1iV1 ARG 8 H 0.06 0.01 -0.55 -0.55 8.46 7.43 1s1iV1 ARG 8 HA 0.10 -0.06 0.23 -0.75 4.34 3.85 1s1iV1 ARG 8 HB2 0.05 -0.01 0.07 -0.04 1.90 1.97 1s1iV1 ARG 8 HB3 0.05 0.26 0.12 -0.04 1.80 2.19 1s1iV1 ARG 8 HG2 0.06 -0.04 -0.20 -0.04 1.67 1.45 1s1iV1 ARG 8 HG3 0.07 -0.08 0.03 -0.04 1.67 1.64 1s1iV1 ARG 8 HD2 0.03 0.03 -0.01 -0.04 3.22 3.22 1s1iV1 ARG 8 HD3 0.03 -0.08 -0.02 -0.04 3.22 3.11 1s1iV1 LYS 9 H 0.08 0.46 -0.19 -0.55 8.42 8.22 1s1iV1 LYS 9 HA 0.01 -0.08 0.54 -0.75 4.32 4.04 1s1iV1 LYS 9 HB2 0.10 0.05 0.19 -0.04 1.87 2.18 1s1iV1 LYS 9 HB3 0.11 0.02 -0.01 -0.04 1.79 1.87 1s1iV1 LYS 9 HG2 0.03 -0.06 0.01 -0.04 1.46 1.40 1s1iV1 LYS 9 HG3 0.01 -0.05 0.00 -0.04 1.46 1.39 1s1iV1 LYS 9 HD2 0.02 -0.09 -0.03 -0.04 1.69 1.55 1s1iV1 LYS 9 HD3 0.04 0.13 0.09 -0.04 1.68 1.90 1s1iV1 LYS 9 HE2 0.03 -0.12 -0.39 -0.04 2.99 2.47 1s1iV1 LYS 9 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 1s1iV1 HIS 10 H -0.33 -0.13 0.33 -0.55 8.41 7.74 1s1iV1 HIS 10 HA 0.03 0.18 0.90 -0.75 4.63 4.98 1s1iV1 HIS 10 HB2 -0.06 -0.10 0.03 -0.04 3.26 3.09 1s1iV1 HIS 10 HB3 0.02 0.18 -0.03 -0.04 3.20 3.33 1s1iV1 HIS 10 HD2 -0.07 -0.04 -0.08 -0.04 6.97 6.73 1s1iV1 HIS 10 HE1 -0.01 -0.02 0.08 -0.04 7.75 7.75 1s1iV1 ARG 11 H -1.29 0.02 0.25 -0.55 8.46 6.88 1s1iV1 ARG 11 HA -0.29 0.10 0.49 -0.75 4.34 3.88 1s1iV1 ARG 11 HB2 -0.38 0.02 0.14 -0.04 1.90 1.65 1s1iV1 ARG 11 HB3 -0.41 0.01 0.12 -0.04 1.80 1.47 1s1iV1 ARG 11 HG2 -0.14 -0.27 0.15 -0.04 1.67 1.37 1s1iV1 ARG 11 HG3 -0.11 0.01 0.05 -0.04 1.67 1.57 1s1iV1 ARG 11 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.06 1s1iV1 ARG 11 HD3 -0.12 0.00 -0.04 -0.04 3.22 3.03 1s1iV1 GLY 12 H -0.14 0.12 0.06 -0.55 8.43 7.92 1s1iV1 GLY 12 HA2 -0.05 -0.04 0.33 -0.51 4.01 3.73 1s1iV1 GLY 12 HA3 -0.06 0.18 0.59 -0.51 4.01 4.21 1s1iV1 HIS 13 H -0.42 0.45 -0.60 -0.55 8.41 7.30 1s1iV1 HIS 13 HA -0.00 0.13 1.04 -0.75 4.63 5.04 1s1iV1 HIS 13 HB2 0.01 0.10 -0.01 -0.04 3.26 3.31 1s1iV1 HIS 13 HB3 -0.00 -0.07 -0.08 -0.04 3.20 3.01 1s1iV1 HIS 13 HD2 -0.01 -0.09 -0.26 -0.04 6.97 6.57 1s1iV1 HIS 13 HE1 0.06 -0.22 0.17 -0.04 7.75 7.71 1s1iV1 VAL 14 H 0.07 0.08 0.09 -0.55 8.24 7.93 1s1iV1 VAL 14 HA 0.01 -0.01 0.49 -0.75 4.13 3.87 1s1iV1 VAL 14 HB 0.02 -0.03 0.08 -0.04 2.12 2.16 1s1iV1 VAL 14 HG13 0.04 0.00 0.01 -0.04 0.97 0.98 1s1iV1 VAL 14 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.90 1s1iV1 SER 15 H 0.05 0.00 0.13 -0.55 8.46 8.09 1s1iV1 SER 15 HA 0.07 -0.08 0.43 -0.75 4.49 4.16 1s1iV1 SER 15 HB2 0.05 -0.08 -0.02 -0.04 3.95 3.86 1s1iV1 SER 15 HB3 0.07 0.20 0.32 -0.04 3.93 4.48 1s1iV1 ALA 16 H 0.10 0.09 0.15 -0.55 8.40 8.20 1s1iV1 ALA 16 HA 0.40 0.31 0.90 -0.75 4.34 5.19 1s1iV1 ALA 16 HB3 0.19 -0.01 0.05 -0.04 1.41 1.60 1s1iV1 GLY 17 H 0.01 0.17 0.09 -0.55 8.43 8.15 1s1iV1 GLY 17 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 1s1iV1 GLY 17 HA3 0.02 0.06 0.61 -0.51 4.01 4.19 1s1iV1 LYS 18 H -0.00 0.08 0.14 -0.55 8.42 8.08 1s1iV1 LYS 18 HA -0.01 -0.01 0.33 -0.75 4.32 3.87 1s1iV1 LYS 18 HB2 -0.02 -0.03 0.12 -0.04 1.87 1.91 1s1iV1 LYS 18 HB3 0.02 -0.04 0.05 -0.04 1.79 1.77 1s1iV1 LYS 18 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1s1iV1 LYS 18 HG3 -0.00 -0.04 -0.01 -0.04 1.46 1.37 1s1iV1 LYS 18 HD2 0.00 0.14 -0.32 -0.04 1.69 1.47 1s1iV1 LYS 18 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 1s1iV1 LYS 18 HE2 0.02 -0.16 -0.36 -0.04 2.99 2.45 1s1iV1 LYS 18 HE3 0.01 0.21 -0.31 -0.04 2.99 2.86 1s1iV1 GLY 19 H -0.01 0.05 0.17 -0.55 8.43 8.09 1s1iV1 GLY 19 HA2 0.02 0.17 0.42 -0.51 4.01 4.11 1s1iV1 GLY 19 HA3 0.00 -0.02 0.32 -0.51 4.01 3.80 1s1iV1 ARG 20 H 0.03 0.36 0.19 -0.55 8.46 8.49 1s1iV1 ARG 20 HA 0.01 0.01 0.27 -0.75 4.34 3.88 1s1iV1 ARG 20 HB2 0.01 0.31 0.24 -0.04 1.90 2.42 1s1iV1 ARG 20 HB3 0.02 -0.13 -0.29 -0.04 1.80 1.36 1s1iV1 ARG 20 HG2 0.00 -0.01 -0.19 -0.04 1.67 1.43 1s1iV1 ARG 20 HG3 0.01 0.10 -0.36 -0.04 1.67 1.39 1s1iV1 ARG 20 HD2 0.00 0.06 0.00 -0.04 3.22 3.25 1s1iV1 ARG 20 HD3 0.01 -0.10 0.09 -0.04 3.22 3.18 1s1iV1 ILE 21 H 0.02 0.27 0.12 -0.55 8.25 8.11 1s1iV1 ILE 21 HA 0.02 0.19 0.99 -0.75 4.18 4.64 1s1iV1 ILE 21 HB 0.02 0.02 0.01 -0.04 1.89 1.89 1s1iV1 ILE 21 HG12 0.02 0.01 -0.01 -0.04 1.49 1.46 1s1iV1 ILE 21 HG13 0.02 0.01 -0.05 -0.04 1.21 1.15 1s1iV1 ILE 21 HG23 0.01 0.01 -0.00 -0.04 0.93 0.91 1s1iV1 ILE 21 HD13 0.02 0.00 0.08 -0.04 0.88 0.95 1s1iV1 GLY 22 H 0.02 0.17 0.11 -0.55 8.43 8.19 1s1iV1 GLY 22 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 1s1iV1 GLY 22 HA3 0.02 0.09 0.60 -0.51 4.01 4.21 1s1iV1 LYS 23 H 0.03 -0.06 -0.46 -0.55 8.42 7.37 1s1iV1 LYS 23 HA 0.00 0.11 0.12 -0.75 4.32 3.80 1s1iV1 LYS 23 HB2 0.05 -0.18 -0.01 -0.04 1.87 1.68 1s1iV1 LYS 23 HB3 0.03 -0.12 -0.32 -0.04 1.79 1.34 1s1iV1 LYS 23 HG2 0.05 0.23 -0.03 -0.04 1.46 1.67 1s1iV1 LYS 23 HG3 0.04 -0.18 -0.11 -0.04 1.46 1.17 1s1iV1 LYS 23 HD2 0.08 0.14 -0.76 -0.04 1.69 1.11 1s1iV1 LYS 23 HD3 0.10 -0.14 -0.03 -0.04 1.68 1.56 1s1iV1 LYS 23 HE2 0.06 0.06 0.04 -0.04 2.99 3.11 1s1iV1 LYS 23 HE3 0.05 -0.15 -0.02 -0.04 2.99 2.83 1s1iV1 HIS 24 H 0.10 0.08 0.01 -0.55 8.41 8.06 1s1iV1 HIS 24 HA -0.07 0.00 0.23 -0.75 4.63 4.04 1s1iV1 HIS 24 HB2 -0.03 -0.04 0.10 -0.04 3.26 3.26 1s1iV1 HIS 24 HB3 0.01 -0.03 0.09 -0.04 3.20 3.22 1s1iV1 HIS 24 HD2 -0.02 -0.05 -0.02 -0.04 6.97 6.83 1s1iV1 HIS 24 HE1 0.04 -0.07 -0.03 -0.04 7.75 7.65 1s1iV1 ARG 25 H -0.16 0.13 0.02 -0.55 8.46 7.89 1s1iV1 ARG 25 HA 0.02 0.14 0.70 -0.75 4.34 4.44 1s1iV1 ARG 25 HB2 0.00 -0.17 0.19 -0.04 1.90 1.88 1s1iV1 ARG 25 HB3 0.03 0.09 -0.04 -0.04 1.80 1.85 1s1iV1 ARG 25 HG2 0.23 0.11 -0.34 -0.04 1.67 1.63 1s1iV1 ARG 25 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.57 1s1iV1 ARG 25 HD2 0.40 -0.03 -0.05 -0.04 3.22 3.50 1s1iV1 ARG 25 HD3 0.10 -0.03 -0.06 -0.04 3.22 3.18 1s1iV1 LYS 26 H -0.06 0.10 0.10 -0.55 8.42 8.01 1s1iV1 LYS 26 HA -0.06 0.06 0.47 -0.75 4.32 4.04 1s1iV1 LYS 26 HB2 -0.14 -0.02 0.15 -0.04 1.87 1.82 1s1iV1 LYS 26 HB3 -0.10 0.04 -0.00 -0.04 1.79 1.69 1s1iV1 LYS 26 HG2 -0.04 -0.04 0.09 -0.04 1.46 1.44 1s1iV1 LYS 26 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.41 1s1iV1 LYS 26 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1s1iV1 LYS 26 HD3 -0.01 0.06 0.03 -0.04 1.68 1.72 1s1iV1 LYS 26 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1s1iV1 LYS 26 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1s1iV1 HIS 27 H -0.05 0.41 0.36 -0.55 8.41 8.59 1s1iV1 HIS 27 HA -0.08 0.13 0.22 -0.75 4.63 4.15 1s1iV1 HIS 27 HB2 -0.45 0.02 -0.09 -0.04 3.26 2.70 1s1iV1 HIS 27 HB3 -0.06 -0.02 0.13 -0.04 3.20 3.21 1s1iV1 HIS 27 HD2 -0.27 -0.35 -0.55 -0.04 6.97 5.75 1s1iV1 HIS 27 HE1 -0.03 -0.04 0.01 -0.04 7.75 7.65 1s1iV1 PRO 28 HA 0.24 0.06 0.43 -0.51 4.44 4.66 1s1iV1 PRO 28 HB2 0.03 0.14 0.08 -0.04 2.28 2.49 1s1iV1 PRO 28 HB3 0.08 0.03 0.15 -0.04 2.02 2.24 1s1iV1 PRO 28 HG2 0.06 0.05 0.12 -0.04 2.03 2.22 1s1iV1 PRO 28 HG3 0.11 -0.01 0.06 -0.04 2.03 2.14 1s1iV1 PRO 28 HD2 0.08 0.13 0.43 -0.04 3.68 4.27 1s1iV1 PRO 28 HD3 0.21 0.10 -0.36 -0.04 3.65 3.55 1s1iV1 GLY 29 H -0.03 0.40 -0.13 -0.55 8.43 8.13 1s1iV1 GLY 29 HA2 -0.10 0.02 0.28 -0.51 4.01 3.69 1s1iV1 GLY 29 HA3 -0.10 0.05 0.45 -0.51 4.01 3.91 1s1iV1 GLY 30 H -0.09 0.06 0.06 -0.55 8.43 7.92 1s1iV1 GLY 30 HA2 -0.08 -0.03 0.30 -0.51 4.01 3.70 1s1iV1 GLY 30 HA3 -0.12 0.11 0.43 -0.51 4.01 3.92 1s1iV1 ARG 31 H -0.04 0.16 0.07 -0.55 8.46 8.09 1s1iV1 ARG 31 HA -0.03 0.24 1.04 -0.75 4.34 4.83 1s1iV1 ARG 31 HB2 -0.02 -0.03 0.06 -0.04 1.90 1.86 1s1iV1 ARG 31 HB3 -0.02 -0.00 -0.05 -0.04 1.80 1.69 1s1iV1 ARG 31 HG2 -0.03 -0.05 -0.28 -0.04 1.67 1.27 1s1iV1 ARG 31 HG3 -0.02 -0.02 -0.05 -0.04 1.67 1.54 1s1iV1 ARG 31 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 1s1iV1 ARG 31 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.13 1s1iV1 GLY 32 H -0.01 0.09 0.07 -0.55 8.43 8.03 1s1iV1 GLY 32 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.78 1s1iV1 GLY 32 HA3 -0.02 0.03 0.51 -0.51 4.01 4.02 1s1iV1 MET 33 H -0.02 0.02 0.16 -0.55 8.47 8.08 1s1iV1 MET 33 HA -0.02 0.00 0.40 -0.75 4.52 4.15 1s1iV1 MET 33 HB2 -0.04 -0.03 0.07 -0.04 2.15 2.12 1s1iV1 MET 33 HB3 -0.05 0.08 0.02 -0.04 2.03 2.04 1s1iV1 MET 33 HG2 -0.02 -0.08 0.07 -0.04 2.63 2.56 1s1iV1 MET 33 HG3 -0.04 -0.02 0.03 -0.04 2.56 2.49 1s1iV1 MET 33 HE3 -0.01 -0.02 -0.09 -0.04 2.10 1.94 1s1iV1 ALA 34 H -0.03 0.02 0.07 -0.55 8.40 7.91 1s1iV1 ALA 34 HA -0.12 0.08 0.33 -0.75 4.34 3.88 1s1iV1 ALA 34 HB3 -0.18 -0.01 -0.05 -0.04 1.41 1.12 1s1iV1 GLY 35 H -0.23 0.03 0.01 -0.55 8.43 7.70 1s1iV1 GLY 35 HA2 0.06 0.05 0.28 -0.51 4.01 3.89 1s1iV1 GLY 35 HA3 0.31 -0.00 0.21 -0.51 4.01 4.01 1s1iV1 GLY 36 H 0.02 0.12 0.08 -0.55 8.43 8.10 1s1iV1 GLY 36 HA2 -0.05 0.12 0.62 -0.51 4.01 4.19 1s1iV1 GLY 36 HA3 -0.05 -0.02 0.37 -0.51 4.01 3.80 1s1iV1 GLU 37 H 0.16 0.77 0.06 -0.55 8.60 9.05 1s1iV1 GLU 37 HA 0.11 0.03 0.39 -0.75 4.29 4.07 1s1iV1 GLU 37 HB2 -0.11 -0.14 0.16 -0.04 2.09 1.96 1s1iV1 GLU 37 HB3 -0.03 0.15 -0.19 -0.04 1.99 1.88 1s1iV1 GLU 37 HG2 -0.04 -0.16 -0.47 -0.04 2.34 1.63 1s1iV1 GLU 37 HG3 -0.86 0.37 -0.32 -0.04 2.34 1.50 1s1iV1 HIS 38 H -0.01 0.10 0.14 -0.55 8.41 8.09 1s1iV1 HIS 38 HA 0.00 0.20 0.81 -0.75 4.63 4.89 1s1iV1 HIS 38 HB2 -0.02 0.02 0.12 -0.04 3.26 3.35 1s1iV1 HIS 38 HB3 -0.02 -0.01 0.11 -0.04 3.20 3.24 1s1iV1 HIS 38 HD2 -0.04 -0.01 0.09 -0.04 6.97 6.96 1s1iV1 HIS 38 HE1 -0.01 0.00 -0.05 -0.04 7.75 7.65 1s1iV1 HIS 39 H 0.11 0.30 0.33 -0.55 8.41 8.61 1s1iV1 HIS 39 HA -0.07 0.19 0.59 -0.75 4.63 4.59 1s1iV1 HIS 39 HB2 -0.09 -0.21 0.02 -0.04 3.26 2.95 1s1iV1 HIS 39 HB3 -0.24 -0.01 0.10 -0.04 3.20 3.00 1s1iV1 HIS 39 HD2 -0.01 0.25 -0.21 -0.04 6.97 6.95 1s1iV1 HIS 39 HE1 -0.07 -0.02 -0.03 -0.04 7.75 7.60 1s1iV1 HIS 40 H -0.09 0.24 0.10 -0.55 8.41 8.10 1s1iV1 HIS 40 HA 0.10 0.12 0.58 -0.75 4.63 4.68 1s1iV1 HIS 40 HB2 0.06 0.07 0.12 -0.04 3.26 3.47 1s1iV1 HIS 40 HB3 0.07 0.02 0.11 -0.04 3.20 3.36 1s1iV1 HIS 40 HD2 0.08 -0.01 0.09 -0.04 6.97 7.09 1s1iV1 HIS 40 HE1 0.03 0.05 0.04 -0.04 7.75 7.82 1s1iV1 ARG 41 H 0.10 0.54 0.26 -0.55 8.46 8.80 1s1iV1 ARG 41 HA 0.06 -0.00 0.22 -0.75 4.34 3.87 1s1iV1 ARG 41 HB2 0.05 0.01 0.14 -0.04 1.90 2.06 1s1iV1 ARG 41 HB3 0.07 -0.04 -0.00 -0.04 1.80 1.78 1s1iV1 ARG 41 HG2 0.13 0.13 -0.48 -0.04 1.67 1.41 1s1iV1 ARG 41 HG3 0.07 0.05 -0.02 -0.04 1.67 1.72 1s1iV1 ARG 41 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 1s1iV1 ARG 41 HD3 0.07 -0.05 -0.07 -0.04 3.22 3.13 1s1iV1 ILE 42 H -0.04 -0.14 -0.96 -0.55 8.25 6.55 1s1iV1 ILE 42 HA -0.06 0.17 0.40 -0.75 4.18 3.94 1s1iV1 ILE 42 HB -0.16 -0.10 -0.03 -0.04 1.89 1.56 1s1iV1 ILE 42 HG12 -0.32 0.12 -0.07 -0.04 1.49 1.18 1s1iV1 ILE 42 HG13 -0.53 0.12 -0.31 -0.04 1.21 0.45 1s1iV1 ILE 42 HG23 -0.21 0.02 -0.25 -0.04 0.93 0.45 1s1iV1 ILE 42 HD13 -0.80 -0.04 0.02 -0.04 0.88 0.01 1s1iV1 ASN 43 H 0.12 0.15 -0.05 -0.55 8.53 8.20 1s1iV1 ASN 43 HA 0.08 0.16 0.51 -0.75 4.76 4.75 1s1iV1 ASN 43 HB2 -0.02 0.00 -0.37 -0.04 2.88 2.45 1s1iV1 ASN 43 HB3 0.10 0.08 -0.14 -0.04 2.79 2.79 1s1iV1 ASN 43 HD21 0.03 -0.01 0.05 -0.04 7.03 7.06 1s1iV1 ASN 43 HD22 0.01 0.09 0.05 -0.04 7.74 7.84 1s1iV1 MET 44 H 0.18 0.29 -0.08 -0.55 8.47 8.31 1s1iV1 MET 44 HA 0.35 0.14 0.38 -0.75 4.52 4.64 1s1iV1 MET 44 HB2 0.13 0.15 -0.31 -0.04 2.15 2.08 1s1iV1 MET 44 HB3 0.06 -0.19 0.06 -0.04 2.03 1.92 1s1iV1 MET 44 HG2 -0.06 -0.07 0.02 -0.04 2.63 2.48 1s1iV1 MET 44 HG3 0.09 0.10 0.06 -0.04 2.56 2.77 1s1iV1 MET 44 HE3 0.10 0.00 0.10 -0.04 2.10 2.26 1s1iV1 ASP 45 H 0.00 0.08 0.05 -0.55 8.40 7.99 1s1iV1 ASP 45 HA -0.02 -0.03 0.40 -0.75 4.63 4.22 1s1iV1 ASP 45 HB2 0.10 0.23 0.12 -0.04 2.71 3.12 1s1iV1 ASP 45 HB3 0.04 0.03 0.12 -0.04 2.70 2.85 1s1iV1 LYS 46 H -0.16 -0.02 0.04 -0.55 8.42 7.72 1s1iV1 LYS 46 HA -0.44 -0.05 0.30 -0.75 4.32 3.37 1s1iV1 LYS 46 HB2 -0.07 -0.00 0.01 -0.04 1.87 1.76 1s1iV1 LYS 46 HB3 -0.11 0.08 -0.04 -0.04 1.79 1.68 1s1iV1 LYS 46 HG2 -0.10 0.02 0.06 -0.04 1.46 1.40 1s1iV1 LYS 46 HG3 -0.10 -0.10 0.11 -0.04 1.46 1.33 1s1iV1 LYS 46 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 1s1iV1 LYS 46 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 1s1iV1 LYS 46 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.91 1s1iV1 LYS 46 HE3 -0.05 0.00 0.01 -0.04 2.99 2.91 1s1iV1 TYR 47 H -0.37 0.11 0.17 -0.55 8.29 7.66 1s1iV1 TYR 47 HA 0.04 0.33 1.02 -0.75 4.56 5.19 1s1iV1 TYR 47 HB2 0.27 0.01 -0.07 -0.04 3.06 3.23 1s1iV1 TYR 47 HB3 0.10 -0.00 0.13 -0.04 2.98 3.16 1s1iV1 TYR 47 HD2 0.19 0.10 -0.08 -0.04 7.15 7.32 1s1iV1 TYR 47 HE2 0.09 0.09 -0.08 -0.04 6.85 6.91 1s1iV1 HIS 48 H 0.07 0.15 0.06 -0.55 8.41 8.14 1s1iV1 HIS 48 HA 0.19 0.11 -0.02 -0.75 4.63 4.16 1s1iV1 HIS 48 HB2 -0.52 -0.06 0.16 -0.04 3.26 2.80 1s1iV1 HIS 48 HB3 -0.87 0.28 0.56 -0.04 3.20 3.12 1s1iV1 HIS 48 HD2 -0.15 0.02 -0.18 -0.04 6.97 6.61 1s1iV1 HIS 48 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 1s1iV1 PRO 49 HA 0.05 0.18 0.33 -0.51 4.44 4.49 1s1iV1 PRO 49 HB2 0.05 0.02 -0.00 -0.04 2.28 2.31 1s1iV1 PRO 49 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 1s1iV1 PRO 49 HG2 0.03 0.06 0.07 -0.04 2.03 2.15 1s1iV1 PRO 49 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 1s1iV1 PRO 49 HD2 0.14 0.12 0.22 -0.04 3.68 4.11 1s1iV1 PRO 49 HD3 -0.04 0.13 -0.20 -0.04 3.65 3.51 1s1iV1 GLY 50 H 0.11 0.15 -0.08 -0.55 8.43 8.06 1s1iV1 GLY 50 HA2 0.09 -0.05 0.21 -0.51 4.01 3.76 1s1iV1 GLY 50 HA3 0.13 0.15 0.38 -0.51 4.01 4.16 1s1iV1 TYR 51 H 0.56 0.39 -0.07 -0.55 8.29 8.62 1s1iV1 TYR 51 HA 0.14 -0.03 0.32 -0.75 4.56 4.23 1s1iV1 TYR 51 HB2 0.18 0.00 -0.04 -0.04 3.06 3.16 1s1iV1 TYR 51 HB3 0.08 -0.01 0.00 -0.04 2.98 3.02 1s1iV1 TYR 51 HD2 0.11 0.06 0.03 -0.04 7.15 7.31 1s1iV1 TYR 51 HE2 0.19 -0.07 -0.05 -0.04 6.85 6.87 1s1iV1 PHE 52 H 0.10 0.19 0.12 -0.55 8.34 8.20 1s1iV1 PHE 52 HA 0.01 0.00 0.30 -0.75 4.62 4.18 1s1iV1 PHE 52 HB2 0.07 0.23 0.63 -0.04 3.15 4.05 1s1iV1 PHE 52 HB3 0.05 -0.02 0.20 -0.04 3.06 3.25 1s1iV1 PHE 52 HD2 0.03 0.01 0.07 -0.04 7.28 7.34 1s1iV1 PHE 52 HE2 0.03 -0.01 0.01 -0.04 7.38 7.36 1s1iV1 PHE 52 HZ 0.03 -0.01 0.01 -0.04 7.32 7.30 1s1iV1 GLY 53 H -0.28 0.09 -0.04 -0.55 8.43 7.65 1s1iV1 GLY 53 HA2 -0.01 -0.07 0.11 -0.51 4.01 3.53 1s1iV1 GLY 53 HA3 0.01 0.26 -0.18 -0.51 4.01 3.59 1s1iV1 LYS 54 H -0.10 0.23 -0.16 -0.55 8.42 7.85 1s1iV1 LYS 54 HA -0.06 0.01 0.33 -0.75 4.32 3.84 1s1iV1 LYS 54 HB2 -0.12 0.10 0.08 -0.04 1.87 1.89 1s1iV1 LYS 54 HB3 -0.11 0.03 0.09 -0.04 1.79 1.76 1s1iV1 LYS 54 HG2 -0.05 0.04 -0.03 -0.04 1.46 1.38 1s1iV1 LYS 54 HG3 -0.05 -0.04 0.11 -0.04 1.46 1.44 1s1iV1 LYS 54 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 1s1iV1 LYS 54 HD3 -0.06 0.03 0.05 -0.04 1.68 1.65 1s1iV1 LYS 54 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1s1iV1 LYS 54 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.90 1s1iV1 VAL 55 H -0.03 0.10 0.10 -0.55 8.24 7.86 1s1iV1 VAL 55 HA -0.02 -0.05 0.16 -0.75 4.13 3.47 1s1iV1 VAL 55 HB -0.01 0.02 0.09 -0.04 2.12 2.18 1s1iV1 VAL 55 HG13 -0.00 0.01 -0.04 -0.04 0.97 0.89 1s1iV1 VAL 55 HG23 -0.01 -0.00 0.06 -0.04 0.95 0.96 1s1iV1 GLY 56 H -0.00 0.00 0.15 -0.55 8.43 8.03 1s1iV1 GLY 56 HA2 0.00 -0.04 0.39 -0.51 4.01 3.85 1s1iV1 GLY 56 HA3 -0.01 0.15 0.58 -0.51 4.01 4.22 1s1iV1 MET 57 H 0.01 0.19 0.22 -0.55 8.47 8.34 1s1iV1 MET 57 HA 0.01 0.25 0.98 -0.75 4.52 5.01 1s1iV1 MET 57 HB2 0.03 -0.03 0.03 -0.04 2.15 2.14 1s1iV1 MET 57 HB3 0.03 -0.02 0.04 -0.04 2.03 2.03 1s1iV1 MET 57 HG2 0.05 -0.03 -0.05 -0.04 2.63 2.56 1s1iV1 MET 57 HG3 0.06 0.02 0.00 -0.04 2.56 2.61 1s1iV1 MET 57 HE3 0.07 -0.01 -0.00 -0.04 2.10 2.11 1s1iV1 ARG 58 H 0.05 0.30 0.17 -0.55 8.46 8.43 1s1iV1 ARG 58 HA 0.03 0.18 0.76 -0.75 4.34 4.56 1s1iV1 ARG 58 HB2 0.01 0.06 -0.20 -0.04 1.90 1.73 1s1iV1 ARG 58 HB3 0.02 -0.03 -0.08 -0.04 1.80 1.67 1s1iV1 ARG 58 HG2 0.02 -0.02 -0.31 -0.04 1.67 1.32 1s1iV1 ARG 58 HG3 0.00 0.04 0.08 -0.04 1.67 1.76 1s1iV1 ARG 58 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1s1iV1 ARG 58 HD3 -0.00 -0.04 -0.10 -0.04 3.22 3.03 1s1iV1 TYR 59 H 0.07 0.37 0.17 -0.55 8.29 8.35 1s1iV1 TYR 59 HA 0.06 0.19 1.00 -0.75 4.56 5.05 1s1iV1 TYR 59 HB2 -0.04 0.05 -0.06 -0.04 3.06 2.98 1s1iV1 TYR 59 HB3 -0.15 -0.08 0.11 -0.04 2.98 2.82 1s1iV1 TYR 59 HD2 0.00 -0.02 0.05 -0.04 7.15 7.14 1s1iV1 TYR 59 HE2 0.08 0.05 0.05 -0.04 6.85 6.98 1s1iV1 PHE 60 H -0.31 0.14 0.12 -0.55 8.34 7.74 1s1iV1 PHE 60 HA -0.16 0.14 0.29 -0.75 4.62 4.15 1s1iV1 PHE 60 HB2 -0.24 0.05 0.01 -0.04 3.15 2.93 1s1iV1 PHE 60 HB3 -0.24 0.00 0.08 -0.04 3.06 2.86 1s1iV1 PHE 60 HD2 -0.52 0.03 -0.00 -0.04 7.28 6.75 1s1iV1 PHE 60 HE2 -0.50 0.03 0.02 -0.04 7.38 6.89 1s1iV1 PHE 60 HZ 0.07 0.02 0.02 -0.04 7.32 7.39 1s1iV1 HIS 61 H -1.52 -0.02 -0.08 -0.55 8.41 6.24 1s1iV1 HIS 61 HA -0.15 0.13 0.32 -0.75 4.63 4.18 1s1iV1 HIS 61 HB2 0.28 -0.12 0.06 -0.04 3.26 3.44 1s1iV1 HIS 61 HB3 0.14 0.07 0.01 -0.04 3.20 3.37 1s1iV1 HIS 61 HD2 -0.06 0.13 0.06 -0.04 6.97 7.05 1s1iV1 HIS 61 HE1 0.26 -0.01 0.01 -0.04 7.75 7.97 1s1iV1 LYS 62 H 0.20 -0.19 -0.49 -0.55 8.42 7.40 1s1iV1 LYS 62 HA -1.40 -0.03 0.30 -0.75 4.32 2.44 1s1iV1 LYS 62 HB2 -0.21 -0.13 0.10 -0.04 1.87 1.59 1s1iV1 LYS 62 HB3 -0.08 0.03 0.24 -0.04 1.79 1.94 1s1iV1 LYS 62 HG2 -0.60 0.01 0.02 -0.04 1.46 0.85 1s1iV1 LYS 62 HG3 -0.17 -0.06 -0.00 -0.04 1.46 1.19 1s1iV1 LYS 62 HD2 -0.19 0.22 -0.64 -0.04 1.69 1.04 1s1iV1 LYS 62 HD3 -0.12 -0.02 -0.08 -0.04 1.68 1.41 1s1iV1 LYS 62 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1s1iV1 LYS 62 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1s1iV1 GLN 63 H -0.06 0.27 0.30 -0.55 8.47 8.42 1s1iV1 GLN 63 HA -0.06 -0.08 0.30 -0.75 4.36 3.76 1s1iV1 GLN 63 HB2 -0.04 -0.28 0.26 -0.04 2.15 2.05 1s1iV1 GLN 63 HB3 -0.05 0.28 0.41 -0.04 2.02 2.63 1s1iV1 GLN 63 HG2 -0.03 0.27 -0.58 -0.04 2.40 2.02 1s1iV1 GLN 63 HG3 -0.04 0.23 -0.03 -0.04 2.39 2.50 1s1iV1 GLN 63 HE21 -0.01 -0.18 -0.02 -0.04 6.97 6.72 1s1iV1 GLN 63 HE22 -0.02 0.04 -0.04 -0.04 7.69 7.62 1s1iV1 GLN 64 H -0.06 0.08 0.14 -0.55 8.47 8.08 1s1iV1 GLN 64 HA -0.18 0.04 0.57 -0.75 4.36 4.04 1s1iV1 GLN 64 HB2 -0.08 -0.01 0.15 -0.04 2.15 2.16 1s1iV1 GLN 64 HB3 -0.07 0.03 0.06 -0.04 2.02 2.00 1s1iV1 GLN 64 HG2 -0.08 0.00 0.03 -0.04 2.40 2.31 1s1iV1 GLN 64 HG3 -0.13 0.00 0.05 -0.04 2.39 2.27 1s1iV1 GLN 64 HE21 -0.13 0.01 0.05 -0.04 6.97 6.86 1s1iV1 GLN 64 HE22 -0.11 0.01 0.05 -0.04 7.69 7.60 1s1iV1 ALA 65 H -0.25 0.08 0.19 -0.55 8.40 7.87 1s1iV1 ALA 65 HA -0.23 -0.03 0.34 -0.75 4.34 3.66 1s1iV1 ALA 65 HB3 -0.08 0.05 0.05 -0.04 1.41 1.39 1s1iV1 HIS 66 H -0.27 0.11 -0.12 -0.55 8.41 7.58 1s1iV1 HIS 66 HA -0.28 0.14 0.92 -0.75 4.63 4.66 1s1iV1 HIS 66 HB2 -0.09 0.40 0.08 -0.04 3.26 3.61 1s1iV1 HIS 66 HB3 -0.13 0.06 0.08 -0.04 3.20 3.16 1s1iV1 HIS 66 HD2 0.06 0.44 0.05 -0.04 6.97 7.49 1s1iV1 HIS 66 HE1 0.00 -0.06 -0.04 -0.04 7.75 7.60 1s1iV1 PHE 67 H -1.02 0.05 0.10 -0.55 8.34 6.91 1s1iV1 PHE 67 HA -0.07 0.08 0.52 -0.75 4.62 4.40 1s1iV1 PHE 67 HB2 -0.22 -0.07 0.05 -0.04 3.15 2.88 1s1iV1 PHE 67 HB3 0.03 0.12 0.07 -0.04 3.06 3.24 1s1iV1 PHE 67 HD2 -0.21 0.01 0.05 -0.04 7.28 7.09 1s1iV1 PHE 67 HE2 -0.13 -0.01 -0.01 -0.04 7.38 7.19 1s1iV1 PHE 67 HZ -0.10 -0.01 -0.02 -0.04 7.32 7.15 1s1iV1 TRP 68 H 0.86 0.29 0.31 -0.55 7.97 8.89 1s1iV1 TRP 68 HA 0.14 0.05 0.88 -0.75 4.62 4.94 1s1iV1 TRP 68 HB2 0.06 0.01 0.03 -0.04 3.23 3.29 1s1iV1 TRP 68 HB3 0.08 -0.05 -0.04 -0.04 3.23 3.18 1s1iV1 TRP 68 HD1 0.15 -0.08 0.36 -0.04 7.22 7.61 1s1iV1 TRP 68 HE1 0.08 -0.18 -0.11 -0.04 10.20 9.96 1s1iV1 TRP 68 HE3 0.02 -0.04 -0.04 -0.04 7.59 7.48 1s1iV1 TRP 68 HZ2 0.04 -0.07 -0.07 -0.04 7.44 7.30 1s1iV1 TRP 68 HZ3 -0.00 -0.05 -0.00 -0.04 7.13 7.04 1s1iV1 TRP 68 HH2 0.01 -0.04 0.01 -0.04 7.19 7.13 1s1iV1 LYS 69 H 0.25 -0.01 0.05 -0.55 8.42 8.16 1s1iV1 LYS 69 HA 0.16 0.14 0.45 -0.75 4.32 4.31 1s1iV1 LYS 69 HB2 0.09 -0.18 -0.00 -0.04 1.87 1.73 1s1iV1 LYS 69 HB3 0.12 0.02 0.03 -0.04 1.79 1.91 1s1iV1 LYS 69 HG2 0.02 0.05 -0.03 -0.04 1.46 1.47 1s1iV1 LYS 69 HG3 0.06 -0.02 0.06 -0.04 1.46 1.51 1s1iV1 LYS 69 HD2 0.10 0.00 -0.00 -0.04 1.69 1.74 1s1iV1 LYS 69 HD3 0.17 -0.01 0.07 -0.04 1.68 1.87 1s1iV1 LYS 69 HE2 0.29 0.02 -0.02 -0.04 2.99 3.23 1s1iV1 LYS 69 HE3 0.09 0.08 -0.34 -0.04 2.99 2.78 1s1iV1 PRO 70 HA 0.05 -0.03 0.41 -0.51 4.44 4.36 1s1iV1 PRO 70 HB2 0.11 0.04 0.04 -0.04 2.28 2.42 1s1iV1 PRO 70 HB3 0.01 -0.04 0.16 -0.04 2.02 2.11 1s1iV1 PRO 70 HG2 -0.29 0.62 0.17 -0.04 2.03 2.49 1s1iV1 PRO 70 HG3 -0.15 -0.11 0.04 -0.04 2.03 1.76 1s1iV1 PRO 70 HD2 -0.85 0.21 0.36 -0.04 3.68 3.37 1s1iV1 PRO 70 HD3 -0.39 0.15 -0.38 -0.04 3.65 2.99 1s1iV1 VAL 71 H 0.05 0.21 0.23 -0.55 8.24 8.18 1s1iV1 VAL 71 HA 0.06 0.26 0.88 -0.75 4.13 4.57 1s1iV1 VAL 71 HB 0.04 0.02 -0.02 -0.04 2.12 2.12 1s1iV1 VAL 71 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.87 1s1iV1 VAL 71 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.90 1s1iV1 LEU 72 H 0.04 0.33 0.18 -0.55 8.37 8.37 1s1iV1 LEU 72 HA 0.02 0.15 0.99 -0.75 4.35 4.75 1s1iV1 LEU 72 HB2 0.03 0.03 -0.03 -0.04 1.64 1.63 1s1iV1 LEU 72 HB3 0.02 0.07 0.11 -0.04 1.64 1.80 1s1iV1 LEU 72 HG 0.01 0.11 -0.02 -0.04 1.64 1.70 1s1iV1 LEU 72 HD13 -0.00 -0.05 0.22 -0.04 0.93 1.06 1s1iV1 LEU 72 HD23 0.00 0.02 0.04 -0.04 0.89 0.92 1s1iV1 ASN 73 H 0.02 0.15 0.24 -0.55 8.53 8.39 1s1iV1 ASN 73 HA 0.04 0.19 0.86 -0.75 4.76 5.09 1s1iV1 ASN 73 HB2 0.03 -0.07 0.09 -0.04 2.88 2.89 1s1iV1 ASN 73 HB3 0.06 0.07 -0.07 -0.04 2.79 2.80 1s1iV1 ASN 73 HD21 0.03 0.04 -0.07 -0.04 7.03 6.99 1s1iV1 ASN 73 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 1s1iV1 LEU 74 H 0.06 0.17 0.06 -0.55 8.37 8.12 1s1iV1 LEU 74 HA 0.08 0.01 0.56 -0.75 4.35 4.25 1s1iV1 LEU 74 HB2 0.06 0.27 0.31 -0.04 1.64 2.24 1s1iV1 LEU 74 HB3 0.08 -0.12 0.36 -0.04 1.64 1.92 1s1iV1 LEU 74 HG 0.13 -0.02 0.04 -0.04 1.64 1.75 1s1iV1 LEU 74 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 1s1iV1 LEU 74 HD23 0.04 0.04 0.06 -0.04 0.89 0.99 1s1iV1 ASP 75 H 0.06 0.25 -0.06 -0.55 8.40 8.09 1s1iV1 ASP 75 HA 0.75 0.30 0.80 -0.75 4.63 5.73 1s1iV1 ASP 75 HB2 0.05 -0.11 -0.00 -0.04 2.71 2.60 1s1iV1 ASP 75 HB3 0.17 0.03 -0.03 -0.04 2.70 2.83 1s1iV1 LYS 76 H -0.06 0.19 0.21 -0.55 8.42 8.21 1s1iV1 LYS 76 HA -0.29 0.12 0.42 -0.75 4.32 3.81 1s1iV1 LYS 76 HB2 -0.07 0.04 0.22 -0.04 1.87 2.02 1s1iV1 LYS 76 HB3 -0.11 0.08 0.08 -0.04 1.79 1.80 1s1iV1 LYS 76 HG2 -0.05 -0.08 0.15 -0.04 1.46 1.44 1s1iV1 LYS 76 HG3 -0.05 0.03 0.12 -0.04 1.46 1.52 1s1iV1 LYS 76 HD2 -0.06 0.02 0.04 -0.04 1.69 1.65 1s1iV1 LYS 76 HD3 -0.13 0.05 0.06 -0.04 1.68 1.63 1s1iV1 LYS 76 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.86 1s1iV1 LYS 76 HE3 -0.08 0.04 -0.02 -0.04 2.99 2.90 1s1iV1 LEU 77 H -0.05 0.09 0.00 -0.55 8.37 7.86 1s1iV1 LEU 77 HA -0.07 0.11 0.36 -0.75 4.35 4.00 1s1iV1 LEU 77 HB2 0.06 -0.02 0.05 -0.04 1.64 1.69 1s1iV1 LEU 77 HB3 0.02 0.09 -0.01 -0.04 1.64 1.70 1s1iV1 LEU 77 HG -0.01 0.03 0.06 -0.04 1.64 1.68 1s1iV1 LEU 77 HD13 0.01 -0.10 0.13 -0.04 0.93 0.92 1s1iV1 LEU 77 HD23 0.01 0.02 -0.03 -0.04 0.89 0.86 1s1iV1 TRP 78 H 0.11 -0.01 -0.34 -0.55 7.97 7.19 1s1iV1 TRP 78 HA -0.01 0.30 0.36 -0.75 4.62 4.51 1s1iV1 TRP 78 HB2 -0.01 0.03 0.10 -0.04 3.23 3.30 1s1iV1 TRP 78 HB3 -0.01 0.00 0.08 -0.04 3.23 3.26 1s1iV1 TRP 78 HD1 -0.00 0.06 0.08 -0.04 7.22 7.32 1s1iV1 TRP 78 HE1 -0.00 -0.18 0.12 -0.04 10.20 10.10 1s1iV1 TRP 78 HE3 -0.01 0.03 -0.39 -0.04 7.59 7.17 1s1iV1 TRP 78 HZ2 -0.00 -0.09 0.01 -0.04 7.44 7.32 1s1iV1 TRP 78 HZ3 -0.01 -0.03 -0.06 -0.04 7.13 6.99 1s1iV1 TRP 78 HH2 -0.00 -0.04 -0.02 -0.04 7.19 7.08 1s1iV1 THR 79 H -1.20 0.55 -0.23 -0.55 8.28 6.85 1s1iV1 THR 79 HA -1.67 -0.03 0.35 -0.75 4.39 2.28 1s1iV1 THR 79 HB -0.60 0.06 0.15 -0.04 4.32 3.89 1s1iV1 THR 79 HG23 -0.44 -0.03 -0.06 -0.04 1.22 0.65 1s1iV1 LEU 80 H -0.29 0.45 -0.34 -0.55 8.37 7.64 1s1iV1 LEU 80 HA -0.14 -0.10 0.33 -0.75 4.35 3.69 1s1iV1 LEU 80 HB2 -0.13 -0.09 0.14 -0.04 1.64 1.52 1s1iV1 LEU 80 HB3 -0.10 0.23 0.36 -0.04 1.64 2.09 1s1iV1 LEU 80 HG -0.09 -0.14 0.01 -0.04 1.64 1.38 1s1iV1 LEU 80 HD13 -0.08 -0.04 0.02 -0.04 0.93 0.79 1s1iV1 LEU 80 HD23 -0.07 0.03 -0.33 -0.04 0.89 0.49 1s1iV1 ILE 81 H -0.02 0.75 0.13 -0.55 8.25 8.56 1s1iV1 ILE 81 HA 0.01 0.27 0.77 -0.75 4.18 4.48 1s1iV1 ILE 81 HB -0.00 -0.07 0.01 -0.04 1.89 1.79 1s1iV1 ILE 81 HG12 -0.05 -0.03 -0.38 -0.04 1.49 0.99 1s1iV1 ILE 81 HG13 -0.04 -0.05 -0.00 -0.04 1.21 1.07 1s1iV1 ILE 81 HG23 0.02 -0.04 -0.17 -0.04 0.93 0.71 1s1iV1 ILE 81 HD13 -0.02 0.06 0.10 -0.04 0.88 0.97 1s1iV1 PRO 82 HA 0.03 0.10 0.35 -0.51 4.44 4.41 1s1iV1 PRO 82 HB2 0.04 -0.02 0.03 -0.04 2.28 2.29 1s1iV1 PRO 82 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1s1iV1 PRO 82 HG2 0.06 0.01 0.08 -0.04 2.03 2.14 1s1iV1 PRO 82 HG3 0.04 0.31 0.22 -0.04 2.03 2.56 1s1iV1 PRO 82 HD2 0.13 0.13 0.41 -0.04 3.68 4.31 1s1iV1 PRO 82 HD3 0.07 -0.09 -0.29 -0.04 3.65 3.30 1s1iV1 GLU 83 H 0.17 0.31 -0.24 -0.55 8.60 8.29 1s1iV1 GLU 83 HA 0.09 -0.05 0.13 -0.75 4.29 3.71 1s1iV1 GLU 83 HB2 0.19 0.18 0.09 -0.04 2.09 2.51 1s1iV1 GLU 83 HB3 0.14 -0.08 -0.03 -0.04 1.99 1.98 1s1iV1 GLU 83 HG2 0.44 -0.08 -0.01 -0.04 2.34 2.65 1s1iV1 GLU 83 HG3 0.17 -0.06 0.01 -0.04 2.34 2.42 1s1iV1 ASP 84 H -0.01 0.39 -0.13 -0.55 8.40 8.11 1s1iV1 ASP 84 HA 0.00 0.17 1.22 -0.75 4.63 5.28 1s1iV1 ASP 84 HB2 -0.02 -0.06 0.14 -0.04 2.71 2.73 1s1iV1 ASP 84 HB3 -0.02 -0.11 -0.01 -0.04 2.70 2.51 1s1iV1 LYS 85 H -0.01 0.01 0.18 -0.55 8.42 8.04 1s1iV1 LYS 85 HA -0.02 0.17 0.71 -0.75 4.32 4.43 1s1iV1 LYS 85 HB2 -0.02 0.01 0.08 -0.04 1.87 1.90 1s1iV1 LYS 85 HB3 -0.01 0.00 0.11 -0.04 1.79 1.85 1s1iV1 LYS 85 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 1s1iV1 LYS 85 HG3 -0.01 -0.05 0.14 -0.04 1.46 1.50 1s1iV1 LYS 85 HD2 -0.02 0.05 -0.60 -0.04 1.69 1.08 1s1iV1 LYS 85 HD3 -0.01 0.03 -0.15 -0.04 1.68 1.51 1s1iV1 LYS 85 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 1s1iV1 LYS 85 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.86 1s1iV1 ARG 86 H -0.05 0.17 -0.07 -0.55 8.46 7.96 1s1iV1 ARG 86 HA -0.04 0.10 0.66 -0.75 4.34 4.31 1s1iV1 ARG 86 HB2 -0.07 -0.17 0.16 -0.04 1.90 1.79 1s1iV1 ARG 86 HB3 -0.07 0.18 -0.14 -0.04 1.80 1.73 1s1iV1 ARG 86 HG2 -0.13 0.00 0.02 -0.04 1.67 1.53 1s1iV1 ARG 86 HG3 -0.09 -0.06 -0.02 -0.04 1.67 1.46 1s1iV1 ARG 86 HD2 -0.07 -0.04 -0.25 -0.04 3.22 2.83 1s1iV1 ARG 86 HD3 -0.06 0.33 -0.04 -0.04 3.22 3.41 1s1iV1 ASP 87 H -0.12 0.15 0.07 -0.55 8.40 7.96 1s1iV1 ASP 87 HA -0.09 -0.09 0.42 -0.75 4.63 4.12 1s1iV1 ASP 87 HB2 -0.48 0.09 0.12 -0.04 2.71 2.40 1s1iV1 ASP 87 HB3 -1.90 0.06 -0.02 -0.04 2.70 0.81 1s1iV1 GLN 88 H -0.00 0.05 0.33 -0.55 8.47 8.31 1s1iV1 GLN 88 HA -0.06 0.08 0.35 -0.75 4.36 3.98 1s1iV1 GLN 88 HB2 0.01 0.05 0.15 -0.04 2.15 2.32 1s1iV1 GLN 88 HB3 0.06 -0.12 0.12 -0.04 2.02 2.04 1s1iV1 GLN 88 HG2 -0.00 0.04 0.04 -0.04 2.40 2.44 1s1iV1 GLN 88 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 1s1iV1 GLN 88 HE21 0.03 -0.05 -0.08 -0.04 6.97 6.82 1s1iV1 GLN 88 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 1s1iV1 TYR 89 H 0.18 -0.06 -0.09 -0.55 8.29 7.76 1s1iV1 TYR 89 HA -0.00 0.02 0.34 -0.75 4.56 4.15 1s1iV1 TYR 89 HB2 -0.01 -0.02 0.04 -0.04 3.06 3.04 1s1iV1 TYR 89 HB3 -0.01 -0.03 0.07 -0.04 2.98 2.98 1s1iV1 TYR 89 HD2 -0.01 -0.03 -0.12 -0.04 7.15 6.95 1s1iV1 TYR 89 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 1s1iV1 LEU 90 H 0.10 0.05 0.12 -0.55 8.37 8.09 1s1iV1 LEU 90 HA 0.02 -0.05 0.25 -0.75 4.35 3.82 1s1iV1 LEU 90 HB2 0.14 -0.12 -0.27 -0.04 1.64 1.35 1s1iV1 LEU 90 HB3 -0.23 0.25 0.07 -0.04 1.64 1.69 1s1iV1 LEU 90 HG 0.02 -0.03 -0.15 -0.04 1.64 1.44 1s1iV1 LEU 90 HD13 -0.04 0.03 -0.29 -0.04 0.93 0.59 1s1iV1 LEU 90 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 1s1iV1 LYS 91 H -0.02 0.07 -0.06 -0.55 8.42 7.86 1s1iV1 LYS 91 HA -0.05 0.17 0.86 -0.75 4.32 4.54 1s1iV1 LYS 91 HB2 -0.08 0.26 -0.09 -0.04 1.87 1.91 1s1iV1 LYS 91 HB3 -0.03 -0.10 0.10 -0.04 1.79 1.72 1s1iV1 LYS 91 HG2 -0.04 0.02 0.02 -0.04 1.46 1.41 1s1iV1 LYS 91 HG3 -0.04 -0.07 -0.03 -0.04 1.46 1.28 1s1iV1 LYS 91 HD2 -0.02 0.04 -0.59 -0.04 1.69 1.08 1s1iV1 LYS 91 HD3 -0.02 0.17 -0.18 -0.04 1.68 1.61 1s1iV1 LYS 91 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.81 1s1iV1 LYS 91 HE3 -0.01 -0.05 -0.20 -0.04 2.99 2.68 1s1iV1 SER 92 H -0.02 0.34 -0.10 -0.55 8.46 8.13 1s1iV1 SER 92 HA -0.01 0.10 0.50 -0.75 4.49 4.33 1s1iV1 SER 92 HB2 -0.00 -0.07 0.03 -0.04 3.95 3.87 1s1iV1 SER 92 HB3 -0.00 0.05 -0.19 -0.04 3.93 3.75 1s1iV1 ALA 93 H -0.00 0.06 0.08 -0.55 8.40 7.99 1s1iV1 ALA 93 HA -0.00 -0.01 0.32 -0.75 4.34 3.89 1s1iV1 ALA 93 HB3 -0.01 0.08 0.09 -0.04 1.41 1.53 1s1iV1 SER 94 H -0.00 0.05 0.17 -0.55 8.46 8.13 1s1iV1 SER 94 HA -0.00 0.07 0.47 -0.75 4.49 4.27 1s1iV1 SER 94 HB2 0.00 0.14 0.05 -0.04 3.95 4.10 1s1iV1 SER 94 HB3 0.00 -0.05 0.14 -0.04 3.93 3.98 1s1iV1 LYS 95 H -0.00 0.09 0.04 -0.55 8.42 8.00 1s1iV1 LYS 95 HA -0.01 0.21 0.54 -0.75 4.32 4.30 1s1iV1 LYS 95 HB2 0.00 0.11 -0.28 -0.04 1.87 1.67 1s1iV1 LYS 95 HB3 0.00 -0.26 -0.07 -0.04 1.79 1.42 1s1iV1 LYS 95 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 1s1iV1 LYS 95 HG3 -0.01 0.10 0.23 -0.04 1.46 1.74 1s1iV1 LYS 95 HD2 -0.01 0.05 0.09 -0.04 1.69 1.78 1s1iV1 LYS 95 HD3 -0.03 0.04 0.06 -0.04 1.68 1.70 1s1iV1 LYS 95 HE2 -0.03 -0.01 0.19 -0.04 2.99 3.10 1s1iV1 LYS 95 HE3 -0.05 0.05 0.10 -0.04 2.99 3.05 1s1iV1 GLU 96 H -0.02 0.41 0.27 -0.55 8.60 8.71 1s1iV1 GLU 96 HA -0.01 0.05 0.57 -0.75 4.29 4.15 1s1iV1 GLU 96 HB2 -0.02 -0.05 0.15 -0.04 2.09 2.14 1s1iV1 GLU 96 HB3 -0.01 0.03 -0.05 -0.04 1.99 1.92 1s1iV1 GLU 96 HG2 -0.03 -0.09 -0.18 -0.04 2.34 2.00 1s1iV1 GLU 96 HG3 -0.04 0.13 -0.28 -0.04 2.34 2.11 1s1iV1 THR 97 H -0.02 0.15 0.24 -0.55 8.28 8.10 1s1iV1 THR 97 HA -0.02 0.23 0.96 -0.75 4.39 4.80 1s1iV1 THR 97 HB -0.02 0.03 0.24 -0.04 4.32 4.53 1s1iV1 THR 97 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 1s1iV1 ALA 98 H -0.01 0.37 0.28 -0.55 8.40 8.50 1s1iV1 ALA 98 HA -0.01 0.05 0.34 -0.75 4.34 3.97 1s1iV1 ALA 98 HB3 0.01 0.07 0.13 -0.04 1.41 1.58 1s1iV1 PRO 99 HA 0.04 0.03 0.66 -0.51 4.44 4.66 1s1iV1 PRO 99 HB2 0.05 0.02 0.07 -0.04 2.28 2.38 1s1iV1 PRO 99 HB3 0.07 0.02 0.08 -0.04 2.02 2.15 1s1iV1 PRO 99 HG2 0.04 0.03 0.13 -0.04 2.03 2.19 1s1iV1 PRO 99 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 1s1iV1 PRO 99 HD2 0.01 0.12 0.24 -0.04 3.68 4.02 1s1iV1 PRO 99 HD3 -0.00 0.15 0.04 -0.04 3.65 3.80 1s1iV1 VAL 100 H 0.03 0.22 0.08 -0.55 8.24 8.02 1s1iV1 VAL 100 HA 0.04 0.16 0.58 -0.75 4.13 4.16 1s1iV1 VAL 100 HB -0.00 -0.03 0.21 -0.04 2.12 2.26 1s1iV1 VAL 100 HG13 -0.01 -0.02 0.03 -0.04 0.97 0.94 1s1iV1 VAL 100 HG23 -0.01 0.04 -0.21 -0.04 0.95 0.73 1s1iV1 ILE 101 H 0.03 0.31 -0.08 -0.55 8.25 7.97 1s1iV1 ILE 101 HA 0.02 0.20 0.98 -0.75 4.18 4.62 1s1iV1 ILE 101 HB 0.07 0.03 -0.10 -0.04 1.89 1.85 1s1iV1 ILE 101 HG12 0.06 0.06 -0.13 -0.04 1.49 1.44 1s1iV1 ILE 101 HG13 0.06 -0.21 -0.40 -0.04 1.21 0.62 1s1iV1 ILE 101 HG23 0.00 -0.10 0.05 -0.04 0.93 0.84 1s1iV1 ILE 101 HD13 0.23 0.02 -0.06 -0.04 0.88 1.03 1s1iV1 ASP 102 H -0.01 0.13 0.15 -0.55 8.40 8.13 1s1iV1 ASP 102 HA -0.01 0.10 0.38 -0.75 4.63 4.34 1s1iV1 ASP 102 HB2 -0.02 0.02 0.06 -0.04 2.71 2.73 1s1iV1 ASP 102 HB3 -0.01 0.02 0.13 -0.04 2.70 2.80 1s1iV1 THR 103 H -0.06 0.11 -0.02 -0.55 8.28 7.76 1s1iV1 THR 103 HA -0.09 0.31 1.09 -0.75 4.39 4.94 1s1iV1 THR 103 HB -0.17 -0.03 0.07 -0.04 4.32 4.15 1s1iV1 THR 103 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.01 1s1iV1 LEU 104 H -0.17 0.21 -0.00 -0.55 8.37 7.87 1s1iV1 LEU 104 HA -0.51 0.23 0.87 -0.75 4.35 4.19 1s1iV1 LEU 104 HB2 -0.09 -0.02 0.10 -0.04 1.64 1.59 1s1iV1 LEU 104 HB3 0.07 0.00 0.14 -0.04 1.64 1.81 1s1iV1 LEU 104 HG 0.04 0.00 -0.00 -0.04 1.64 1.64 1s1iV1 LEU 104 HD13 0.18 0.01 -0.05 -0.04 0.93 1.03 1s1iV1 LEU 104 HD23 -0.03 -0.03 -0.23 -0.04 0.89 0.56 1s1iV1 ALA 105 H -0.47 -0.04 -0.54 -0.55 8.40 6.80 1s1iV1 ALA 105 HA -0.46 0.00 0.48 -0.75 4.34 3.60 1s1iV1 ALA 105 HB3 -0.40 0.01 0.00 -0.04 1.41 0.98 1s1iV1 ALA 106 H -0.94 0.00 0.15 -0.55 8.40 7.07 1s1iV1 ALA 106 HA -0.14 0.14 0.08 -0.75 4.34 3.66 1s1iV1 ALA 106 HB3 -0.08 -0.05 0.14 -0.04 1.41 1.38 1s1iV1 GLY 107 H 0.11 0.06 0.19 -0.55 8.43 8.25 1s1iV1 GLY 107 HA2 0.30 -0.04 0.35 -0.51 4.01 4.11 1s1iV1 GLY 107 HA3 0.49 0.05 0.63 -0.51 4.01 4.68 1s1iV1 TYR 108 H 0.12 0.03 0.07 -0.55 8.29 7.96 1s1iV1 TYR 108 HA 0.02 0.26 0.98 -0.75 4.56 5.07 1s1iV1 TYR 108 HB2 -0.06 -0.18 -0.37 -0.04 3.06 2.40 1s1iV1 TYR 108 HB3 -0.21 0.73 -1.02 -0.04 2.98 2.44 1s1iV1 TYR 108 HD2 -0.17 -0.27 -0.03 -0.04 7.15 6.64 1s1iV1 TYR 108 HE2 -0.11 -0.07 -0.08 -0.04 6.85 6.55 1s1iV1 GLY 109 H 0.15 0.43 0.19 -0.55 8.43 8.66 1s1iV1 GLY 109 HA2 -0.08 0.04 0.28 -0.51 4.01 3.74 1s1iV1 GLY 109 HA3 -0.48 0.02 0.81 -0.51 4.01 3.85 1s1iV1 LYS 110 H 0.04 0.00 0.14 -0.55 8.42 8.05 1s1iV1 LYS 110 HA 0.01 0.43 0.21 -0.75 4.32 4.21 1s1iV1 LYS 110 HB2 0.05 0.11 0.15 -0.04 1.87 2.14 1s1iV1 LYS 110 HB3 0.06 -0.07 0.02 -0.04 1.79 1.76 1s1iV1 LYS 110 HG2 0.04 -0.11 -0.35 -0.04 1.46 1.00 1s1iV1 LYS 110 HG3 0.04 -0.04 -0.08 -0.04 1.46 1.34 1s1iV1 LYS 110 HD2 0.07 -0.02 0.42 -0.04 1.69 2.12 1s1iV1 LYS 110 HD3 0.07 -0.14 -0.03 -0.04 1.68 1.54 1s1iV1 LYS 110 HE2 0.07 0.00 0.20 -0.04 2.99 3.22 1s1iV1 LYS 110 HE3 0.12 0.04 0.07 -0.04 2.99 3.18 1s1iV1 ILE 111 H 0.02 0.33 0.19 -0.55 8.25 8.23 1s1iV1 ILE 111 HA 0.02 0.03 0.79 -0.75 4.18 4.27 1s1iV1 ILE 111 HB 0.02 0.07 -0.04 -0.04 1.89 1.89 1s1iV1 ILE 111 HG12 0.01 -0.04 -0.04 -0.04 1.49 1.39 1s1iV1 ILE 111 HG13 0.00 0.02 -0.11 -0.04 1.21 1.08 1s1iV1 ILE 111 HG23 -0.00 0.01 -0.20 -0.04 0.93 0.70 1s1iV1 ILE 111 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 1s1iV1 LEU 112 H 0.03 0.77 0.35 -0.55 8.37 8.98 1s1iV1 LEU 112 HA 0.03 -0.00 0.69 -0.75 4.35 4.31 1s1iV1 LEU 112 HB2 0.03 -0.04 0.05 -0.04 1.64 1.64 1s1iV1 LEU 112 HB3 0.03 -0.06 0.05 -0.04 1.64 1.63 1s1iV1 LEU 112 HG 0.03 0.11 -0.07 -0.04 1.64 1.67 1s1iV1 LEU 112 HD13 0.02 -0.00 0.07 -0.04 0.93 0.98 1s1iV1 LEU 112 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 1s1iV1 GLY 113 H 0.03 0.32 0.24 -0.55 8.43 8.47 1s1iV1 GLY 113 HA2 0.04 0.08 1.06 -0.51 4.01 4.68 1s1iV1 GLY 113 HA3 0.03 0.11 0.49 -0.51 4.01 4.12 1s1iV1 LYS 114 H 0.06 0.25 0.16 -0.55 8.42 8.34 1s1iV1 LYS 114 HA 0.03 0.17 0.62 -0.75 4.32 4.39 1s1iV1 LYS 114 HB2 0.04 -0.01 0.13 -0.04 1.87 1.98 1s1iV1 LYS 114 HB3 0.04 -0.01 -0.14 -0.04 1.79 1.63 1s1iV1 LYS 114 HG2 0.05 -0.02 -0.10 -0.04 1.46 1.34 1s1iV1 LYS 114 HG3 0.07 -0.14 -0.19 -0.04 1.46 1.16 1s1iV1 LYS 114 HD2 0.10 0.13 -0.84 -0.04 1.69 1.03 1s1iV1 LYS 114 HD3 0.06 -0.01 -0.10 -0.04 1.68 1.59 1s1iV1 LYS 114 HE2 0.05 0.00 -0.09 -0.04 2.99 2.92 1s1iV1 LYS 114 HE3 0.08 -0.09 -0.16 -0.04 2.99 2.79 1s1iV1 GLY 115 H 0.03 0.06 0.12 -0.55 8.43 8.10 1s1iV1 GLY 115 HA2 0.05 -0.03 0.34 -0.51 4.01 3.86 1s1iV1 GLY 115 HA3 0.14 0.17 0.70 -0.51 4.01 4.51 1s1iV1 ARG 116 H -0.22 0.13 0.17 -0.55 8.46 7.98 1s1iV1 ARG 116 HA -0.12 0.19 0.99 -0.75 4.34 4.64 1s1iV1 ARG 116 HB2 -0.23 0.03 -0.01 -0.04 1.90 1.65 1s1iV1 ARG 116 HB3 -0.18 -0.06 0.01 -0.04 1.80 1.53 1s1iV1 ARG 116 HG2 -0.36 -0.03 0.01 -0.04 1.67 1.26 1s1iV1 ARG 116 HG3 -0.60 -0.07 0.15 -0.04 1.67 1.12 1s1iV1 ARG 116 HD2 -1.17 0.00 -0.02 -0.04 3.22 2.00 1s1iV1 ARG 116 HD3 -0.73 0.10 -0.23 -0.04 3.22 2.31 1s1iV1 ILE 117 H -0.09 0.43 0.23 -0.55 8.25 8.27 1s1iV1 ILE 117 HA -0.08 0.30 0.25 -0.75 4.18 3.90 1s1iV1 ILE 117 HB 0.01 0.28 -0.02 -0.04 1.89 2.11 1s1iV1 ILE 117 HG12 0.01 -0.31 -1.16 -0.04 1.49 -0.02 1s1iV1 ILE 117 HG13 0.11 0.01 -0.06 -0.04 1.21 1.24 1s1iV1 ILE 117 HG23 0.07 -0.01 0.10 -0.04 0.93 1.04 1s1iV1 ILE 117 HD13 0.34 0.01 -0.01 -0.04 0.88 1.18 1s1iV1 PRO 118 HA 0.02 0.20 0.32 -0.51 4.44 4.47 1s1iV1 PRO 118 HB2 0.00 -0.25 0.15 -0.04 2.28 2.15 1s1iV1 PRO 118 HB3 0.00 0.46 0.18 -0.04 2.02 2.62 1s1iV1 PRO 118 HG2 -0.02 -0.23 0.17 -0.04 2.03 1.90 1s1iV1 PRO 118 HG3 -0.01 -0.08 0.29 -0.04 2.03 2.19 1s1iV1 PRO 118 HD2 -0.04 0.06 0.07 -0.04 3.68 3.73 1s1iV1 PRO 118 HD3 -0.02 -0.02 0.28 -0.04 3.65 3.85 1s1iV1 ASN 119 H -0.04 0.15 -0.03 -0.55 8.53 8.07 1s1iV1 ASN 119 HA -0.06 -0.02 0.25 -0.75 4.76 4.18 1s1iV1 ASN 119 HB2 -0.20 -0.06 -0.32 -0.04 2.88 2.26 1s1iV1 ASN 119 HB3 -0.07 0.26 0.17 -0.04 2.79 3.10 1s1iV1 ASN 119 HD21 -0.05 -0.03 0.03 -0.04 7.03 6.93 1s1iV1 ASN 119 HD22 -0.04 -0.02 0.22 -0.04 7.74 7.86 1s1iV1 VAL 120 H 0.03 0.22 -1.24 -0.55 8.24 6.70 1s1iV1 VAL 120 HA 0.06 0.19 0.41 -0.75 4.13 4.04 1s1iV1 VAL 120 HB 0.04 -0.11 -0.69 -0.04 2.12 1.32 1s1iV1 VAL 120 HG13 0.03 -0.03 -0.34 -0.04 0.97 0.60 1s1iV1 VAL 120 HG23 0.11 0.15 -0.09 -0.04 0.95 1.07 1s1iV1 PRO 121 HA 0.01 -0.20 0.01 -0.51 4.44 3.75 1s1iV1 PRO 121 HB2 0.00 -0.03 -0.49 -0.04 2.28 1.72 1s1iV1 PRO 121 HB3 -0.00 0.28 -0.27 -0.04 2.02 1.98 1s1iV1 PRO 121 HG2 -0.00 -0.02 -0.07 -0.04 2.03 1.89 1s1iV1 PRO 121 HG3 -0.01 -0.01 -0.14 -0.04 2.03 1.82 1s1iV1 PRO 121 HD2 0.00 0.02 0.31 -0.04 3.68 3.98 1s1iV1 PRO 121 HD3 0.00 0.23 -0.55 -0.04 3.65 3.29 1s1iV1 VAL 122 H 0.01 0.09 -0.26 -0.55 8.24 7.54 1s1iV1 VAL 122 HA 0.01 -0.03 0.18 -0.75 4.13 3.54 1s1iV1 VAL 122 HB 0.02 0.03 -0.19 -0.04 2.12 1.93 1s1iV1 VAL 122 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.79 1s1iV1 VAL 122 HG23 0.04 -0.02 -0.27 -0.04 0.95 0.67 1s1iV1 ILE 123 H -0.00 0.27 -0.03 -0.55 8.25 7.94 1s1iV1 ILE 123 HA -0.00 0.02 0.88 -0.75 4.18 4.32 1s1iV1 ILE 123 HB -0.01 0.06 -0.05 -0.04 1.89 1.84 1s1iV1 ILE 123 HG12 -0.01 -0.02 -0.20 -0.04 1.49 1.23 1s1iV1 ILE 123 HG13 -0.01 0.01 -0.04 -0.04 1.21 1.13 1s1iV1 ILE 123 HG23 -0.01 -0.07 -0.11 -0.04 0.93 0.70 1s1iV1 ILE 123 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.82 1s1iV1 VAL 124 H -0.01 0.14 0.16 -0.55 8.24 7.98 1s1iV1 VAL 124 HA -0.01 0.20 1.12 -0.75 4.13 4.69 1s1iV1 VAL 124 HB -0.01 0.06 -0.05 -0.04 2.12 2.08 1s1iV1 VAL 124 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.72 1s1iV1 VAL 124 HG23 0.01 0.01 -0.29 -0.04 0.95 0.64 1s1iV1 LYS 125 H -0.03 0.23 0.12 -0.55 8.42 8.19 1s1iV1 LYS 125 HA -0.06 0.20 0.98 -0.75 4.32 4.68 1s1iV1 LYS 125 HB2 -0.06 -0.39 0.22 -0.04 1.87 1.60 1s1iV1 LYS 125 HB3 -0.04 0.08 -0.04 -0.04 1.79 1.75 1s1iV1 LYS 125 HG2 -0.05 0.02 -0.25 -0.04 1.46 1.14 1s1iV1 LYS 125 HG3 -0.04 -0.01 -0.03 -0.04 1.46 1.34 1s1iV1 LYS 125 HD2 -0.02 0.02 -0.07 -0.04 1.69 1.57 1s1iV1 LYS 125 HD3 -0.03 -0.10 -0.08 -0.04 1.68 1.43 1s1iV1 LYS 125 HE2 -0.01 0.26 0.02 -0.04 2.99 3.22 1s1iV1 LYS 125 HE3 -0.02 -0.08 -0.01 -0.04 2.99 2.84 1s1iV1 ALA 126 H -0.10 0.35 0.10 -0.55 8.40 8.21 1s1iV1 ALA 126 HA -0.11 -0.00 0.43 -0.75 4.34 3.91 1s1iV1 ALA 126 HB3 -0.07 0.13 -0.02 -0.04 1.41 1.41 1s1iV1 ARG 127 H -0.17 0.15 0.05 -0.55 8.46 7.94 1s1iV1 ARG 127 HA -0.20 0.12 0.42 -0.75 4.34 3.93 1s1iV1 ARG 127 HB2 -0.15 0.14 0.05 -0.04 1.90 1.90 1s1iV1 ARG 127 HB3 -0.05 -0.07 -0.46 -0.04 1.80 1.17 1s1iV1 ARG 127 HG2 0.33 -0.43 0.09 -0.04 1.67 1.61 1s1iV1 ARG 127 HG3 0.07 0.05 0.07 -0.04 1.67 1.83 1s1iV1 ARG 127 HD2 0.20 -0.04 -0.06 -0.04 3.22 3.28 1s1iV1 ARG 127 HD3 0.04 0.08 -0.11 -0.04 3.22 3.18 1s1iV1 PHE 128 H 0.09 0.04 0.04 -0.55 8.34 7.97 1s1iV1 PHE 128 HA -0.03 0.05 0.20 -0.75 4.62 4.09 1s1iV1 PHE 128 HB2 -0.04 -0.04 -0.00 -0.04 3.15 3.03 1s1iV1 PHE 128 HB3 -0.03 0.05 -0.04 -0.04 3.06 3.00 1s1iV1 PHE 128 HD2 -0.03 -0.01 0.05 -0.04 7.28 7.26 1s1iV1 PHE 128 HE2 -0.02 -0.01 0.03 -0.04 7.38 7.34 1s1iV1 PHE 128 HZ -0.01 -0.02 0.03 -0.04 7.32 7.27 1s1iV1 VAL 129 H 0.10 0.16 0.15 -0.55 8.24 8.10 1s1iV1 VAL 129 HA 0.04 0.06 0.88 -0.75 4.13 4.35 1s1iV1 VAL 129 HB -0.00 0.05 -0.05 -0.04 2.12 2.08 1s1iV1 VAL 129 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 1s1iV1 VAL 129 HG23 0.02 0.25 -0.14 -0.04 0.95 1.03 1s1iV1 SER 130 H 0.03 0.29 0.11 -0.55 8.46 8.34 1s1iV1 SER 130 HA 0.02 0.08 0.32 -0.75 4.49 4.16 1s1iV1 SER 130 HB2 0.02 0.03 0.06 -0.04 3.95 4.02 1s1iV1 SER 130 HB3 0.02 0.05 -0.08 -0.04 3.93 3.89 1s1iV1 LYS 131 H 0.01 0.13 0.14 -0.55 8.42 8.15 1s1iV1 LYS 131 HA 0.02 0.14 0.53 -0.75 4.32 4.26 1s1iV1 LYS 131 HB2 0.00 -0.04 0.16 -0.04 1.87 1.96 1s1iV1 LYS 131 HB3 0.01 0.03 0.05 -0.04 1.79 1.83 1s1iV1 LYS 131 HG2 0.00 -0.02 0.11 -0.04 1.46 1.51 1s1iV1 LYS 131 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 1s1iV1 LYS 131 HD2 0.01 0.02 0.03 -0.04 1.69 1.70 1s1iV1 LYS 131 HD3 0.01 -0.00 0.06 -0.04 1.68 1.71 1s1iV1 LYS 131 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1s1iV1 LYS 131 HE3 0.03 0.04 -0.06 -0.04 2.99 2.95 1s1iV1 LEU 132 H 0.01 0.09 -0.05 -0.55 8.37 7.87 1s1iV1 LEU 132 HA 0.01 0.11 0.59 -0.75 4.35 4.30 1s1iV1 LEU 132 HB2 0.01 0.13 0.15 -0.04 1.64 1.89 1s1iV1 LEU 132 HB3 0.01 -0.04 0.11 -0.04 1.64 1.68 1s1iV1 LEU 132 HG 0.01 0.11 0.30 -0.04 1.64 2.02 1s1iV1 LEU 132 HD13 0.01 0.00 0.09 -0.04 0.93 0.99 1s1iV1 LEU 132 HD23 0.01 -0.05 0.08 -0.04 0.89 0.89 1s1iV1 ALA 133 H 0.01 0.21 -0.04 -0.55 8.40 8.03 1s1iV1 ALA 133 HA 0.02 0.06 0.37 -0.75 4.34 4.04 1s1iV1 ALA 133 HB3 0.02 0.04 -0.28 -0.04 1.41 1.15 1s1iV1 GLU 134 H 0.01 0.29 0.10 -0.55 8.60 8.46 1s1iV1 GLU 134 HA 0.01 0.07 0.65 -0.75 4.29 4.26 1s1iV1 GLU 134 HB2 0.01 0.05 0.28 -0.04 2.09 2.39 1s1iV1 GLU 134 HB3 0.00 -0.03 -0.02 -0.04 1.99 1.90 1s1iV1 GLU 134 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 1s1iV1 GLU 134 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 1s1iV1 GLU 135 H 0.00 0.16 0.18 -0.55 8.60 8.40 1s1iV1 GLU 135 HA -0.00 0.29 0.49 -0.75 4.29 4.31 1s1iV1 GLU 135 HB2 0.00 -0.05 0.08 -0.04 2.09 2.08 1s1iV1 GLU 135 HB3 -0.00 -0.00 0.00 -0.04 1.99 1.94 1s1iV1 GLU 135 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 1s1iV1 GLU 135 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 1s1iV1 LYS 136 H -0.01 0.13 0.04 -0.55 8.42 8.02 1s1iV1 LYS 136 HA -0.02 0.05 0.23 -0.75 4.32 3.83 1s1iV1 LYS 136 HB2 -0.00 0.23 0.03 -0.04 1.87 2.09 1s1iV1 LYS 136 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 1s1iV1 LYS 136 HG2 -0.02 0.01 -0.08 -0.04 1.46 1.33 1s1iV1 LYS 136 HG3 -0.02 -0.00 0.00 -0.04 1.46 1.40 1s1iV1 LYS 136 HD2 -0.00 -0.31 -1.28 -0.04 1.69 0.05 1s1iV1 LYS 136 HD3 -0.01 -0.00 -0.24 -0.04 1.68 1.39 1s1iV1 LYS 136 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1s1iV1 LYS 136 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1s1iV1 ILE 137 H -0.00 0.04 -0.64 -0.55 8.25 7.10 1s1iV1 ILE 137 HA 0.01 0.04 0.22 -0.75 4.18 3.70 1s1iV1 ILE 137 HB 0.00 0.22 -0.08 -0.04 1.89 1.99 1s1iV1 ILE 137 HG12 0.02 0.31 -0.23 -0.04 1.49 1.54 1s1iV1 ILE 137 HG13 0.02 0.07 0.03 -0.04 1.21 1.29 1s1iV1 ILE 137 HG23 0.00 -0.03 -0.04 -0.04 0.93 0.83 1s1iV1 ILE 137 HD13 0.03 -0.10 0.04 -0.04 0.88 0.81 1s1iV1 ARG 138 H -0.00 0.25 0.12 -0.55 8.46 8.28 1s1iV1 ARG 138 HA -0.00 0.36 0.54 -0.75 4.34 4.48 1s1iV1 ARG 138 HB2 -0.00 -0.06 0.00 -0.04 1.90 1.79 1s1iV1 ARG 138 HB3 -0.00 -0.03 0.04 -0.04 1.80 1.76 1s1iV1 ARG 138 HG2 -0.00 0.03 -0.02 -0.04 1.67 1.63 1s1iV1 ARG 138 HG3 -0.00 -0.09 -0.05 -0.04 1.67 1.49 1s1iV1 ARG 138 HD2 -0.00 0.13 0.11 -0.04 3.22 3.43 1s1iV1 ARG 138 HD3 0.00 -0.17 -0.05 -0.04 3.22 2.97 1s1iV1 ALA 139 H -0.01 0.59 0.12 -0.55 8.40 8.56 1s1iV1 ALA 139 HA -0.01 -0.05 0.39 -0.75 4.34 3.91 1s1iV1 ALA 139 HB3 -0.01 0.03 0.05 -0.04 1.41 1.43 1s1iV1 ALA 140 H -0.01 0.04 0.15 -0.55 8.40 8.03 1s1iV1 ALA 140 HA -0.01 -0.00 0.77 -0.75 4.34 4.34 1s1iV1 ALA 140 HB3 -0.01 -0.03 0.13 -0.04 1.41 1.45 1s1iV1 GLY 141 H -0.01 0.04 0.28 -0.55 8.43 8.20 1s1iV1 GLY 141 HA2 -0.00 -0.07 0.31 -0.51 4.01 3.74 1s1iV1 GLY 141 HA3 -0.00 -0.09 0.10 -0.51 4.01 3.51 1s1iV1 GLY 142 H -0.00 -0.15 -0.04 -0.55 8.43 7.69 1s1iV1 GLY 142 HA2 -0.00 -0.30 0.72 -0.51 4.01 3.91 1s1iV1 GLY 142 HA3 -0.00 0.22 0.38 -0.51 4.01 4.10 1s1iV1 VAL 143 H -0.01 0.15 0.25 -0.55 8.24 8.08 1s1iV1 VAL 143 HA -0.01 0.07 0.39 -0.75 4.13 3.83 1s1iV1 VAL 143 HB -0.01 0.31 -0.20 -0.04 2.12 2.18 1s1iV1 VAL 143 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 1s1iV1 VAL 143 HG23 -0.01 -0.07 0.15 -0.04 0.95 0.98 1s1iV1 VAL 144 H -0.02 0.05 0.14 -0.55 8.24 7.86 1s1iV1 VAL 144 HA -0.05 0.03 0.33 -0.75 4.13 3.69 1s1iV1 VAL 144 HB -0.03 -0.02 0.03 -0.04 2.12 2.06 1s1iV1 VAL 144 HG13 -0.06 -0.00 -0.09 -0.04 0.97 0.77 1s1iV1 VAL 144 HG23 -0.02 0.00 0.08 -0.04 0.95 0.97 1s1iV1 GLU 145 H -0.10 0.23 0.16 -0.55 8.60 8.35 1s1iV1 GLU 145 HA -0.07 0.10 1.02 -0.75 4.29 4.59 1s1iV1 GLU 145 HB2 -0.09 -1.12 0.31 -0.04 2.09 1.15 1s1iV1 GLU 145 HB3 -0.06 0.41 -0.14 -0.04 1.99 2.16 1s1iV1 GLU 145 HG2 -0.19 0.16 -0.12 -0.04 2.34 2.15 1s1iV1 GLU 145 HG3 -0.10 0.11 -0.23 -0.04 2.34 2.08 1s1iV1 LEU 146 H -0.08 0.09 0.10 -0.55 8.37 7.93 1s1iV1 LEU 146 HA -0.09 -0.01 0.29 -0.75 4.35 3.79 1s1iV1 LEU 146 HB2 -0.17 0.39 -0.50 -0.04 1.64 1.31 1s1iV1 LEU 146 HB3 -0.13 0.02 -0.04 -0.04 1.64 1.45 1s1iV1 LEU 146 HG -0.10 -0.06 -0.29 -0.04 1.64 1.15 1s1iV1 LEU 146 HD13 -0.15 -0.00 -0.14 -0.04 0.93 0.60 1s1iV1 LEU 146 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.72 1s1iV1 ILE 147 H -0.08 -0.03 -0.18 -0.55 8.25 7.42 1s1iV1 ILE 147 HA -0.12 0.19 0.32 -0.75 4.18 3.82 1s1iV1 ILE 147 HB -0.04 0.03 0.04 -0.04 1.89 1.88 1s1iV1 ILE 147 HG12 -0.03 0.01 -0.01 -0.04 1.49 1.42 1s1iV1 ILE 147 HG13 -0.04 -0.06 0.00 -0.04 1.21 1.07 1s1iV1 ILE 147 HG23 -0.06 -0.00 -0.09 -0.04 0.93 0.74 1s1iV1 ILE 147 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.80