============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. TRP 7 1.040 36.673 48.444 19.167 -99.200 -91.000 TRP6 7 1.020 36.498 46.362 20.282 -99.200 -91.000 PHE 8 1.000 34.246 46.133 24.987 -99.200 -91.000 PHE 11 1.000 28.315 51.460 30.246 -99.200 -91.000 TRP 22 1.040 45.214 44.376 31.539 -99.200 -91.000 TRP6 22 1.020 44.633 42.443 32.771 -99.200 -91.000 TRP 28 1.040 32.055 38.806 28.123 -99.200 -91.000 TRP6 28 1.020 31.306 36.697 28.901 -99.200 -91.000 TYR 32 0.840 30.986 41.083 18.290 -99.200 -91.000 TYR 40 0.840 40.961 50.740 12.132 -99.200 -91.000 TYR 41 0.840 41.204 45.792 12.341 -99.200 -91.000 PHE 53 1.000 52.033 23.405 15.580 -99.200 -91.000 TYR 58 0.840 45.023 14.982 18.915 -99.200 -91.000 HIS 61 0.900 40.739 10.284 15.698 -99.200 -91.000 TYR 62 0.840 40.044 15.806 17.445 -99.200 -91.000 PHE 66 1.000 41.329 24.808 13.366 -99.200 -91.000 HIS 73 0.900 30.991 29.730 10.887 -99.200 -91.000 PHE 74 1.000 40.736 33.168 11.896 -99.200 -91.000 HIS 78 0.900 38.617 41.913 7.190 -99.200 -91.000 PHE 82 1.000 42.288 28.913 7.029 -99.200 -91.000 TYR 83 0.840 50.929 31.083 8.117 -99.200 -91.000 PHE 103 1.000 45.204 25.085 2.032 -99.200 -91.000 PHE 106 1.000 55.521 25.832 6.345 -99.200 -91.000 TRP 114 1.040 49.852 13.356 26.417 -99.200 -91.000 TRP6 114 1.020 48.902 15.460 26.960 -99.200 -91.000 HIS 128 0.900 57.021 27.055 10.309 -99.200 -91.000 HIS 132 0.900 56.213 31.093 7.131 -99.200 -91.000 HIS 135 0.900 59.567 39.047 7.017 -99.200 -91.000 PHE 139 1.000 46.054 42.719 13.988 -99.200 -91.000 PHE 141 1.000 43.163 35.394 17.118 -99.200 -91.000 PHE 149 1.000 37.338 29.011 13.786 -99.200 -91.000 PHE 153 1.000 37.777 33.368 17.000 -99.200 -91.000 TRP 168 1.040 35.451 22.844 31.619 -99.200 -91.000 TRP6 168 1.020 33.773 21.519 32.628 -99.200 -91.000 TRP 169 1.040 39.326 26.145 35.590 -99.200 -91.000 TRP6 169 1.020 39.518 25.642 37.897 -99.200 -91.000 TYR 170 0.840 32.402 32.321 32.523 -99.200 -91.000 PHE 177 1.000 41.845 31.885 38.112 -99.200 -91.000 TYR 179 0.840 47.045 31.155 37.573 -99.200 -91.000 TYR 188 0.840 55.491 29.685 42.635 -99.200 -91.000 PHE 191 1.000 48.236 27.936 46.190 -99.200 -91.000 PHE 196 1.000 40.310 38.150 33.876 -99.200 -91.000 TYR 197 0.840 43.882 27.879 33.977 -99.200 -91.000 TYR 198 0.840 44.679 35.195 30.571 -99.200 -91.000 HIS 199 0.900 41.386 26.110 26.338 -99.200 -91.000 PHE 203 1.000 49.311 30.987 21.594 -99.200 -91.000 PHE 218 1.000 60.887 25.232 23.129 -99.200 -91.000 TRP 233 1.040 46.585 21.651 34.518 -99.200 -91.000 TRP6 233 1.020 45.739 19.507 33.950 -99.200 -91.000 HIS 234 0.900 51.151 18.823 29.986 -99.200 -91.000 HIS 238 0.900 56.175 26.498 31.139 -99.200 -91.000 TYR 242 0.840 54.014 36.392 27.255 -99.200 -91.000 PHE 243 1.000 48.400 35.747 27.110 -99.200 -91.000 TYR 256 0.840 34.668 35.689 20.420 -99.200 -91.000 TRP 258 1.040 29.959 26.621 26.044 -99.200 -91.000 TRP6 258 1.020 30.331 27.548 28.188 -99.200 -91.000 TYR 260 0.840 27.754 23.730 22.782 -99.200 -91.000 HIS 261 0.900 32.120 17.297 27.096 -99.200 -91.000 TRP 275 1.040 36.570 23.670 24.927 -99.200 -91.000 TRP6 275 1.020 37.547 22.803 26.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vs5B1 LYS 82 HA 0.07 -0.07 0.20 -0.75 4.32 3.77 2vs5B1 LYS 82 HB2 0.04 0.02 -0.16 -0.04 1.87 1.73 2vs5B1 LYS 82 HB3 0.05 -0.00 0.03 -0.04 1.79 1.82 2vs5B1 LYS 82 HG2 0.03 -0.02 0.05 -0.04 1.46 1.48 2vs5B1 LYS 82 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 2vs5B1 LYS 82 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 2vs5B1 LYS 82 HD3 0.04 0.01 0.03 -0.04 1.68 1.72 2vs5B1 LYS 82 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 2vs5B1 LYS 82 HE3 0.03 -0.01 0.01 -0.04 2.99 2.99 2vs5B1 LEU 83 H -0.01 0.09 0.08 -0.55 8.37 7.98 2vs5B1 LEU 83 HA -0.07 0.09 0.65 -0.75 4.35 4.26 2vs5B1 LEU 83 HB2 -0.72 0.02 0.06 -0.04 1.64 0.96 2vs5B1 LEU 83 HB3 -0.37 -0.02 0.10 -0.04 1.64 1.31 2vs5B1 LEU 83 HG -0.02 0.06 -0.28 -0.04 1.64 1.36 2vs5B1 LEU 83 HD13 -0.20 -0.01 -0.04 -0.04 0.93 0.64 2vs5B1 LEU 83 HD23 -0.84 -0.01 -0.09 -0.04 0.89 -0.10 2vs5B1 LYS 84 H 0.03 0.15 0.20 -0.55 8.42 8.25 2vs5B1 LYS 84 HA 0.07 0.26 0.94 -0.75 4.32 4.84 2vs5B1 LYS 84 HB2 0.03 0.05 0.09 -0.04 1.87 2.00 2vs5B1 LYS 84 HB3 0.03 -0.15 0.04 -0.04 1.79 1.67 2vs5B1 LYS 84 HG2 0.03 -0.01 0.01 -0.04 1.46 1.44 2vs5B1 LYS 84 HG3 0.04 0.03 0.03 -0.04 1.46 1.52 2vs5B1 LYS 84 HD2 0.03 0.05 -0.48 -0.04 1.69 1.25 2vs5B1 LYS 84 HD3 0.03 0.06 -0.09 -0.04 1.68 1.64 2vs5B1 LYS 84 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 2vs5B1 LYS 84 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 2vs5B1 LEU 85 H 0.06 0.21 0.18 -0.55 8.37 8.28 2vs5B1 LEU 85 HA 0.00 0.10 0.41 -0.75 4.35 4.12 2vs5B1 LEU 85 HB2 0.03 0.08 0.21 -0.04 1.64 1.91 2vs5B1 LEU 85 HB3 -0.03 -0.05 0.19 -0.04 1.64 1.72 2vs5B1 LEU 85 HG -0.13 0.01 -0.10 -0.04 1.64 1.38 2vs5B1 LEU 85 HD13 -0.41 0.00 0.09 -0.04 0.93 0.58 2vs5B1 LEU 85 HD23 -0.03 0.02 0.03 -0.04 0.89 0.87 2vs5B1 SER 86 H -0.03 0.10 -0.05 -0.55 8.46 7.93 2vs5B1 SER 86 HA -0.11 0.32 0.46 -0.75 4.49 4.41 2vs5B1 SER 86 HB2 -0.02 0.04 0.13 -0.04 3.95 4.06 2vs5B1 SER 86 HB3 -0.01 -0.02 0.13 -0.04 3.93 3.99 2vs5B1 ASP 87 H 0.01 0.35 -0.67 -0.55 8.40 7.54 2vs5B1 ASP 87 HA 0.04 0.06 0.48 -0.75 4.63 4.46 2vs5B1 ASP 87 HB2 0.15 0.30 0.17 -0.04 2.71 3.28 2vs5B1 ASP 87 HB3 0.09 -0.03 0.06 -0.04 2.70 2.79 2vs5B1 TRP 88 H -0.19 0.40 -0.03 -0.55 7.97 7.60 2vs5B1 TRP 88 HA 0.07 0.14 0.93 -0.75 4.62 5.00 2vs5B1 TRP 88 HB2 0.11 -0.13 0.12 -0.04 3.23 3.29 2vs5B1 TRP 88 HB3 0.02 -0.01 -0.17 -0.04 3.23 3.03 2vs5B1 TRP 88 HD1 -0.05 0.03 -0.07 -0.04 7.22 7.08 2vs5B1 TRP 88 HE1 -0.03 -0.05 -0.08 -0.04 10.20 10.01 2vs5B1 TRP 88 HE3 0.25 -0.24 -0.12 -0.04 7.59 7.43 2vs5B1 TRP 88 HZ2 -0.14 0.02 0.01 -0.04 7.44 7.28 2vs5B1 TRP 88 HZ3 0.20 -0.09 -0.07 -0.04 7.13 7.14 2vs5B1 TRP 88 HH2 -0.27 0.02 -0.03 -0.04 7.19 6.86 2vs5B1 PHE 89 H -0.65 0.54 0.29 -0.55 8.34 7.96 2vs5B1 PHE 89 HA -0.45 0.34 1.11 -0.75 4.62 4.86 2vs5B1 PHE 89 HB2 -2.72 -0.04 0.03 -0.04 3.15 0.39 2vs5B1 PHE 89 HB3 -0.90 -0.05 0.06 -0.04 3.06 2.13 2vs5B1 PHE 89 HD2 -0.30 -0.02 -0.10 -0.04 7.28 6.82 2vs5B1 PHE 89 HE2 -0.01 -0.04 -0.04 -0.04 7.38 7.25 2vs5B1 PHE 89 HZ 0.03 0.16 0.10 -0.04 7.32 7.57 2vs5B1 ASN 90 H -0.57 0.74 0.23 -0.55 8.53 8.38 2vs5B1 ASN 90 HA -0.26 0.16 0.88 -0.75 4.76 4.79 2vs5B1 ASN 90 HB2 -0.12 0.07 -0.13 -0.04 2.88 2.66 2vs5B1 ASN 90 HB3 -0.16 0.06 0.17 -0.04 2.79 2.82 2vs5B1 ASN 90 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.91 2vs5B1 ASN 90 HD22 -0.04 0.04 -0.03 -0.04 7.74 7.67 2vs5B1 PRO 91 HA -0.57 0.10 0.46 -0.51 4.44 3.93 2vs5B1 PRO 91 HB2 -0.45 0.04 -0.04 -0.04 2.28 1.80 2vs5B1 PRO 91 HB3 -0.28 0.09 0.05 -0.04 2.02 1.83 2vs5B1 PRO 91 HG2 -0.78 -0.01 0.04 -0.04 2.03 1.23 2vs5B1 PRO 91 HG3 -0.28 0.07 -0.00 -0.04 2.03 1.78 2vs5B1 PRO 91 HD2 -0.26 0.15 0.14 -0.04 3.68 3.67 2vs5B1 PRO 91 HD3 -0.67 0.15 -0.09 -0.04 3.65 2.99 2vs5B1 PHE 92 H -0.17 0.11 -0.30 -0.55 8.34 7.42 2vs5B1 PHE 92 HA -0.12 0.10 0.26 -0.75 4.62 4.10 2vs5B1 PHE 92 HB2 -0.12 0.02 -0.01 -0.04 3.15 3.00 2vs5B1 PHE 92 HB3 -0.09 0.02 0.07 -0.04 3.06 3.02 2vs5B1 PHE 92 HD2 -0.10 0.01 0.01 -0.04 7.28 7.17 2vs5B1 PHE 92 HE2 -0.06 0.01 -0.00 -0.04 7.38 7.29 2vs5B1 PHE 92 HZ -0.04 0.01 -0.01 -0.04 7.32 7.23 2vs5B1 LYS 93 H -0.13 0.35 -0.54 -0.55 8.42 7.55 2vs5B1 LYS 93 HA -0.04 0.05 0.49 -0.75 4.32 4.07 2vs5B1 LYS 93 HB2 -0.10 -0.01 -0.26 -0.04 1.87 1.45 2vs5B1 LYS 93 HB3 -0.07 -0.06 0.08 -0.04 1.79 1.70 2vs5B1 LYS 93 HG2 -0.12 0.13 0.07 -0.04 1.46 1.51 2vs5B1 LYS 93 HG3 -0.10 0.23 0.13 -0.04 1.46 1.68 2vs5B1 LYS 93 HD2 -0.03 -0.05 -0.16 -0.04 1.69 1.41 2vs5B1 LYS 93 HD3 -0.04 -0.05 -0.04 -0.04 1.68 1.51 2vs5B1 LYS 93 HE2 -0.06 0.04 0.04 -0.04 2.99 2.97 2vs5B1 LYS 93 HE3 -0.05 -0.01 0.05 -0.04 2.99 2.94 2vs5B1 ARG 94 H -0.16 0.51 -0.35 -0.55 8.46 7.90 2vs5B1 ARG 94 HA -0.16 0.13 0.75 -0.75 4.34 4.31 2vs5B1 ARG 94 HB2 -0.21 0.03 0.12 -0.04 1.90 1.80 2vs5B1 ARG 94 HB3 -0.38 -0.09 0.09 -0.04 1.80 1.38 2vs5B1 ARG 94 HG2 -0.07 -0.09 -0.51 -0.04 1.67 0.96 2vs5B1 ARG 94 HG3 0.04 -0.08 -0.13 -0.04 1.67 1.45 2vs5B1 ARG 94 HD2 -0.10 0.25 0.14 -0.04 3.22 3.47 2vs5B1 ARG 94 HD3 -0.03 0.10 0.03 -0.04 3.22 3.29 2vs5B1 PRO 95 HA -0.15 0.13 0.49 -0.51 4.44 4.40 2vs5B1 PRO 95 HB2 -0.05 -0.01 0.04 -0.04 2.28 2.22 2vs5B1 PRO 95 HB3 -0.03 0.03 0.08 -0.04 2.02 2.07 2vs5B1 PRO 95 HG2 -0.07 -0.02 -0.04 -0.04 2.03 1.86 2vs5B1 PRO 95 HG3 -0.04 0.05 0.01 -0.04 2.03 2.01 2vs5B1 PRO 95 HD2 -0.10 0.14 -0.08 -0.04 3.68 3.59 2vs5B1 PRO 95 HD3 -0.07 0.38 -0.30 -0.04 3.65 3.62 2vs5B1 GLU 96 H -0.19 0.08 -0.40 -0.55 8.60 7.54 2vs5B1 GLU 96 HA -0.11 0.19 0.69 -0.75 4.29 4.32 2vs5B1 GLU 96 HB2 -0.10 -0.02 0.10 -0.04 2.09 2.03 2vs5B1 GLU 96 HB3 -0.11 -0.01 -0.00 -0.04 1.99 1.82 2vs5B1 GLU 96 HG2 -0.23 0.01 -0.33 -0.04 2.34 1.74 2vs5B1 GLU 96 HG3 -0.13 -0.04 -0.08 -0.04 2.34 2.04 2vs5B1 VAL 97 H -0.30 0.40 -0.29 -0.55 8.24 7.50 2vs5B1 VAL 97 HA -0.18 0.15 0.76 -0.75 4.13 4.11 2vs5B1 VAL 97 HB -0.88 -0.03 0.05 -0.04 2.12 1.22 2vs5B1 VAL 97 HG13 -0.74 -0.02 -0.25 -0.04 0.97 -0.09 2vs5B1 VAL 97 HG23 -1.52 0.00 -0.20 -0.04 0.95 -0.80 2vs5B1 VAL 98 H 0.10 0.12 0.10 -0.55 8.24 8.01 2vs5B1 VAL 98 HA 0.05 0.06 0.52 -0.75 4.13 4.00 2vs5B1 VAL 98 HB 0.34 -0.01 0.12 -0.04 2.12 2.54 2vs5B1 VAL 98 HG13 0.24 -0.00 -0.17 -0.04 0.97 0.99 2vs5B1 VAL 98 HG23 0.21 0.02 0.04 -0.04 0.95 1.17 2vs5B1 THR 99 H 0.02 0.13 0.26 -0.55 8.28 8.14 2vs5B1 THR 99 HA 0.33 0.30 1.02 -0.75 4.39 5.30 2vs5B1 THR 99 HB 0.17 -0.10 0.17 -0.04 4.32 4.53 2vs5B1 THR 99 HG23 -0.09 0.08 -0.05 -0.04 1.22 1.13 2vs5B1 MET 100 H 0.04 0.14 0.07 -0.55 8.47 8.18 2vs5B1 MET 100 HA -0.06 0.29 0.69 -0.75 4.52 4.70 2vs5B1 MET 100 HB2 -0.02 -0.06 0.02 -0.04 2.15 2.04 2vs5B1 MET 100 HB3 -0.05 0.07 -0.08 -0.04 2.03 1.93 2vs5B1 MET 100 HG2 0.14 0.01 -0.61 -0.04 2.63 2.13 2vs5B1 MET 100 HG3 0.00 -0.04 -0.13 -0.04 2.56 2.36 2vs5B1 MET 100 HE3 -0.01 -0.02 -0.11 -0.04 2.10 1.92 2vs5B1 THR 101 H -0.32 0.64 0.15 -0.55 8.28 8.19 2vs5B1 THR 101 HA -0.13 0.14 0.48 -0.75 4.39 4.13 2vs5B1 THR 101 HB -1.62 -0.04 0.11 -0.04 4.32 2.72 2vs5B1 THR 101 HG23 -0.50 0.10 -0.12 -0.04 1.22 0.66 2vs5B1 LYS 102 H -0.10 0.18 0.16 -0.55 8.42 8.11 2vs5B1 LYS 102 HA 0.02 0.13 0.41 -0.75 4.32 4.14 2vs5B1 LYS 102 HB2 0.13 0.04 0.11 -0.04 1.87 2.11 2vs5B1 LYS 102 HB3 0.10 0.03 0.15 -0.04 1.79 2.03 2vs5B1 LYS 102 HG2 0.50 -0.06 0.08 -0.04 1.46 1.94 2vs5B1 LYS 102 HG3 0.48 0.05 -0.21 -0.04 1.46 1.74 2vs5B1 LYS 102 HD2 0.18 0.01 -0.02 -0.04 1.69 1.82 2vs5B1 LYS 102 HD3 0.17 0.02 0.03 -0.04 1.68 1.86 2vs5B1 LYS 102 HE2 0.32 -0.01 0.00 -0.04 2.99 3.26 2vs5B1 LYS 102 HE3 0.28 0.01 -0.02 -0.04 2.99 3.21 2vs5B1 TRP 103 H -0.16 0.01 -0.34 -0.55 7.97 6.94 2vs5B1 TRP 103 HA 0.06 0.21 0.70 -0.75 4.62 4.84 2vs5B1 TRP 103 HB2 0.06 0.05 0.13 -0.04 3.23 3.43 2vs5B1 TRP 103 HB3 0.07 -0.00 0.01 -0.04 3.23 3.27 2vs5B1 TRP 103 HD1 0.06 0.03 -0.13 -0.04 7.22 7.14 2vs5B1 TRP 103 HE1 0.07 0.63 -0.06 -0.04 10.20 10.79 2vs5B1 TRP 103 HE3 0.12 -0.03 0.00 -0.04 7.59 7.64 2vs5B1 TRP 103 HZ2 0.20 0.05 -0.06 -0.04 7.44 7.59 2vs5B1 TRP 103 HZ3 0.17 -0.01 0.02 -0.04 7.13 7.28 2vs5B1 TRP 103 HH2 0.57 -0.05 -0.04 -0.04 7.19 7.64 2vs5B1 LYS 104 H -0.14 0.46 -0.69 -0.55 8.42 7.50 2vs5B1 LYS 104 HA -0.09 0.09 0.20 -0.75 4.32 3.76 2vs5B1 LYS 104 HB2 0.07 0.19 -0.01 -0.04 1.87 2.08 2vs5B1 LYS 104 HB3 0.02 -0.07 0.14 -0.04 1.79 1.84 2vs5B1 LYS 104 HG2 0.07 -0.01 -0.44 -0.04 1.46 1.04 2vs5B1 LYS 104 HG3 0.06 -0.03 -0.12 -0.04 1.46 1.33 2vs5B1 LYS 104 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 2vs5B1 LYS 104 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.65 2vs5B1 LYS 104 HE2 0.03 -0.07 -0.01 -0.04 2.99 2.89 2vs5B1 LYS 104 HE3 0.03 0.15 -0.00 -0.04 2.99 3.13 2vs5B1 ALA 105 H -0.59 -0.08 -0.19 -0.55 8.40 6.99 2vs5B1 ALA 105 HA -0.05 0.27 0.78 -0.75 4.34 4.59 2vs5B1 ALA 105 HB3 -0.08 0.00 -0.18 -0.04 1.41 1.12 2vs5B1 PRO 106 HA -0.22 0.26 0.68 -0.51 4.44 4.65 2vs5B1 PRO 106 HB2 -1.24 -0.00 -0.05 -0.04 2.28 0.95 2vs5B1 PRO 106 HB3 -0.99 -0.00 0.10 -0.04 2.02 1.09 2vs5B1 PRO 106 HG2 -0.09 -0.05 0.18 -0.04 2.03 2.03 2vs5B1 PRO 106 HG3 -0.03 0.02 0.12 -0.04 2.03 2.10 2vs5B1 PRO 106 HD2 -0.02 0.39 0.38 -0.04 3.68 4.39 2vs5B1 PRO 106 HD3 -0.09 0.14 0.27 -0.04 3.65 3.93 2vs5B1 VAL 107 H 0.06 0.60 0.05 -0.55 8.24 8.40 2vs5B1 VAL 107 HA -0.08 0.21 0.79 -0.75 4.13 4.30 2vs5B1 VAL 107 HB 0.30 0.08 0.09 -0.04 2.12 2.54 2vs5B1 VAL 107 HG13 -0.03 -0.03 -0.26 -0.04 0.97 0.61 2vs5B1 VAL 107 HG23 -0.10 -0.02 -0.35 -0.04 0.95 0.44 2vs5B1 VAL 108 H -0.07 0.59 0.18 -0.55 8.24 8.40 2vs5B1 VAL 108 HA 0.44 0.05 0.54 -0.75 4.13 4.40 2vs5B1 VAL 108 HB -0.15 -0.07 0.12 -0.04 2.12 1.97 2vs5B1 VAL 108 HG13 0.31 -0.02 -0.22 -0.04 0.97 0.99 2vs5B1 VAL 108 HG23 0.09 0.08 -0.06 -0.04 0.95 1.03 2vs5B1 TRP 109 H 0.59 0.23 0.26 -0.55 7.97 8.50 2vs5B1 TRP 109 HA 0.17 0.06 0.92 -0.75 4.62 5.01 2vs5B1 TRP 109 HB2 0.07 0.03 0.05 -0.04 3.23 3.35 2vs5B1 TRP 109 HB3 0.03 0.07 0.06 -0.04 3.23 3.35 2vs5B1 TRP 109 HD1 0.10 0.33 -0.05 -0.04 7.22 7.56 2vs5B1 TRP 109 HE1 0.03 0.33 -0.01 -0.04 10.20 10.51 2vs5B1 TRP 109 HE3 -0.07 0.01 0.12 -0.04 7.59 7.61 2vs5B1 TRP 109 HZ2 0.03 0.02 0.00 -0.04 7.44 7.45 2vs5B1 TRP 109 HZ3 -0.23 0.08 -0.09 -0.04 7.13 6.85 2vs5B1 TRP 109 HH2 -0.48 -0.03 -0.03 -0.04 7.19 6.61 2vs5B1 GLU 110 H 0.28 0.10 0.17 -0.55 8.60 8.60 2vs5B1 GLU 110 HA 0.28 -0.00 0.44 -0.75 4.29 4.26 2vs5B1 GLU 110 HB2 0.05 0.07 0.17 -0.04 2.09 2.34 2vs5B1 GLU 110 HB3 0.09 -0.03 0.18 -0.04 1.99 2.19 2vs5B1 GLU 110 HG2 -0.00 0.01 -0.09 -0.04 2.34 2.22 2vs5B1 GLU 110 HG3 -0.01 0.07 -0.22 -0.04 2.34 2.13 2vs5B1 GLY 111 H -0.31 0.09 0.21 -0.55 8.43 7.88 2vs5B1 GLY 111 HA2 -0.15 0.01 0.39 -0.51 4.01 3.75 2vs5B1 GLY 111 HA3 -0.06 0.25 0.72 -0.51 4.01 4.41 2vs5B1 THR 112 H 0.07 0.48 -0.17 -0.55 8.28 8.11 2vs5B1 THR 112 HA -0.16 0.27 0.72 -0.75 4.39 4.47 2vs5B1 THR 112 HB -0.59 -0.11 -0.04 -0.04 4.32 3.53 2vs5B1 THR 112 HG23 0.00 0.03 -0.08 -0.04 1.22 1.14 2vs5B1 TYR 113 H -0.21 -0.03 -0.03 -0.55 8.29 7.47 2vs5B1 TYR 113 HA 0.36 0.52 1.17 -0.75 4.56 5.86 2vs5B1 TYR 113 HB2 0.49 -0.01 -0.03 -0.04 3.06 3.47 2vs5B1 TYR 113 HB3 0.55 0.04 -0.07 -0.04 2.98 3.46 2vs5B1 TYR 113 HD2 0.23 0.01 -0.25 -0.04 7.15 7.09 2vs5B1 TYR 113 HE2 0.12 -0.02 -0.07 -0.04 6.85 6.84 2vs5B1 ASN 114 H 0.56 0.46 0.20 -0.55 8.53 9.21 2vs5B1 ASN 114 HA 0.16 0.14 0.86 -0.75 4.76 5.16 2vs5B1 ASN 114 HB2 0.16 0.16 0.06 -0.04 2.88 3.23 2vs5B1 ASN 114 HB3 0.28 0.01 0.34 -0.04 2.79 3.38 2vs5B1 ASN 114 HD21 0.07 -0.01 0.04 -0.04 7.03 7.09 2vs5B1 ASN 114 HD22 0.08 0.14 0.03 -0.04 7.74 7.94 2vs5B1 ARG 115 H 0.34 0.27 0.01 -0.55 8.46 8.53 2vs5B1 ARG 115 HA 0.21 0.07 0.41 -0.75 4.34 4.28 2vs5B1 ARG 115 HB2 0.39 0.03 0.04 -0.04 1.90 2.32 2vs5B1 ARG 115 HB3 0.22 0.06 0.06 -0.04 1.80 2.10 2vs5B1 ARG 115 HG2 0.13 0.05 -0.09 -0.04 1.67 1.72 2vs5B1 ARG 115 HG3 0.07 -0.14 0.04 -0.04 1.67 1.60 2vs5B1 ARG 115 HD2 0.14 0.08 -0.03 -0.04 3.22 3.36 2vs5B1 ARG 115 HD3 0.08 0.06 -0.03 -0.04 3.22 3.30 2vs5B1 ALA 116 H 0.14 0.12 -0.11 -0.55 8.40 8.00 2vs5B1 ALA 116 HA 0.10 0.11 0.38 -0.75 4.34 4.17 2vs5B1 ALA 116 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 2vs5B1 VAL 117 H 0.13 0.10 -0.19 -0.55 8.24 7.73 2vs5B1 VAL 117 HA 0.10 0.06 0.39 -0.75 4.13 3.92 2vs5B1 VAL 117 HB 0.17 0.08 0.14 -0.04 2.12 2.48 2vs5B1 VAL 117 HG13 0.10 0.05 -0.12 -0.04 0.97 0.96 2vs5B1 VAL 117 HG23 0.09 0.01 0.08 -0.04 0.95 1.10 2vs5B1 LEU 118 H 0.14 0.28 -0.28 -0.55 8.37 7.96 2vs5B1 LEU 118 HA 0.01 0.07 0.44 -0.75 4.35 4.12 2vs5B1 LEU 118 HB2 0.07 -0.01 0.06 -0.04 1.64 1.73 2vs5B1 LEU 118 HB3 0.10 -0.01 -0.11 -0.04 1.64 1.57 2vs5B1 LEU 118 HG 0.08 0.10 0.01 -0.04 1.64 1.79 2vs5B1 LEU 118 HD13 -0.51 0.00 -0.16 -0.04 0.93 0.22 2vs5B1 LEU 118 HD23 -0.48 0.01 -0.09 -0.04 0.89 0.28 2vs5B1 ASP 119 H 0.15 0.67 -0.03 -0.55 8.40 8.64 2vs5B1 ASP 119 HA 0.35 0.00 0.38 -0.75 4.63 4.60 2vs5B1 ASP 119 HB2 0.12 0.06 0.18 -0.04 2.71 3.04 2vs5B1 ASP 119 HB3 0.11 0.02 -0.02 -0.04 2.70 2.77 2vs5B1 ASN 120 H 0.12 0.49 -0.17 -0.55 8.53 8.42 2vs5B1 ASN 120 HA 0.07 0.04 0.43 -0.75 4.76 4.54 2vs5B1 ASN 120 HB2 0.07 -0.01 0.11 -0.04 2.88 3.01 2vs5B1 ASN 120 HB3 0.09 0.09 0.14 -0.04 2.79 3.07 2vs5B1 ASN 120 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.97 2vs5B1 ASN 120 HD22 0.07 0.01 -0.03 -0.04 7.74 7.75 2vs5B1 TYR 121 H 0.15 0.50 -0.08 -0.55 8.29 8.32 2vs5B1 TYR 121 HA -0.05 0.00 0.36 -0.75 4.56 4.12 2vs5B1 TYR 121 HB2 -0.11 0.02 0.13 -0.04 3.06 3.06 2vs5B1 TYR 121 HB3 -0.29 0.06 0.21 -0.04 2.98 2.92 2vs5B1 TYR 121 HD2 -0.80 0.01 -0.04 -0.04 7.15 6.28 2vs5B1 TYR 121 HE2 -0.29 -0.00 -0.05 -0.04 6.85 6.47 2vs5B1 TYR 122 H 0.09 0.68 -0.08 -0.55 8.29 8.42 2vs5B1 TYR 122 HA -0.24 0.05 0.50 -0.75 4.56 4.12 2vs5B1 TYR 122 HB2 -0.06 0.09 0.08 -0.04 3.06 3.13 2vs5B1 TYR 122 HB3 -0.12 -0.06 -0.01 -0.04 2.98 2.75 2vs5B1 TYR 122 HD2 -0.05 0.01 -0.06 -0.04 7.15 7.01 2vs5B1 TYR 122 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.71 2vs5B1 ALA 123 H 0.20 0.66 -0.09 -0.55 8.40 8.63 2vs5B1 ALA 123 HA 0.15 0.03 0.53 -0.75 4.34 4.29 2vs5B1 ALA 123 HB3 0.04 0.01 0.17 -0.04 1.41 1.59 2vs5B1 LYS 124 H -0.01 0.58 -0.14 -0.55 8.42 8.30 2vs5B1 LYS 124 HA -0.01 0.01 0.41 -0.75 4.32 3.97 2vs5B1 LYS 124 HB2 -0.09 0.13 0.08 -0.04 1.87 1.95 2vs5B1 LYS 124 HB3 -0.03 -0.08 0.09 -0.04 1.79 1.74 2vs5B1 LYS 124 HG2 0.01 -0.09 0.06 -0.04 1.46 1.40 2vs5B1 LYS 124 HG3 0.00 0.24 0.02 -0.04 1.46 1.68 2vs5B1 LYS 124 HD2 0.00 -0.03 0.02 -0.04 1.69 1.65 2vs5B1 LYS 124 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 2vs5B1 LYS 124 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.92 2vs5B1 LYS 124 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2vs5B1 GLN 125 H -0.07 0.17 -0.60 -0.55 8.47 7.43 2vs5B1 GLN 125 HA -0.05 0.05 0.57 -0.75 4.36 4.17 2vs5B1 GLN 125 HB2 0.02 0.10 0.10 -0.04 2.15 2.33 2vs5B1 GLN 125 HB3 -0.02 -0.08 0.04 -0.04 2.02 1.92 2vs5B1 GLN 125 HG2 -0.32 -0.03 -0.03 -0.04 2.40 1.99 2vs5B1 GLN 125 HG3 -0.54 0.11 0.07 -0.04 2.39 1.99 2vs5B1 GLN 125 HE21 -0.04 -0.06 -0.01 -0.04 6.97 6.82 2vs5B1 GLN 125 HE22 -0.23 0.02 -0.02 -0.04 7.69 7.41 2vs5B1 LYS 126 H 0.04 0.26 -0.21 -0.55 8.42 7.95 2vs5B1 LYS 126 HA 0.05 0.02 0.43 -0.75 4.32 4.07 2vs5B1 LYS 126 HB2 0.01 0.16 -0.07 -0.04 1.87 1.93 2vs5B1 LYS 126 HB3 0.02 -0.08 0.22 -0.04 1.79 1.90 2vs5B1 LYS 126 HG2 0.01 -0.02 0.08 -0.04 1.46 1.49 2vs5B1 LYS 126 HG3 0.01 0.12 -0.14 -0.04 1.46 1.40 2vs5B1 LYS 126 HD2 0.00 -0.06 -0.00 -0.04 1.69 1.59 2vs5B1 LYS 126 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 2vs5B1 LYS 126 HE2 0.00 0.02 0.04 -0.04 2.99 3.01 2vs5B1 LYS 126 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2vs5B1 ILE 127 H 0.10 0.16 0.02 -0.55 8.25 7.99 2vs5B1 ILE 127 HA 0.04 0.14 0.55 -0.75 4.18 4.15 2vs5B1 ILE 127 HB 0.09 -0.08 -0.00 -0.04 1.89 1.86 2vs5B1 ILE 127 HG12 0.04 0.04 -0.04 -0.04 1.49 1.49 2vs5B1 ILE 127 HG13 -0.03 0.05 -0.27 -0.04 1.21 0.92 2vs5B1 ILE 127 HG23 0.19 0.02 -0.05 -0.04 0.93 1.05 2vs5B1 ILE 127 HD13 -0.52 -0.03 -0.13 -0.04 0.88 0.17 2vs5B1 THR 128 H 0.03 0.08 0.25 -0.55 8.28 8.10 2vs5B1 THR 128 HA 0.01 0.37 0.91 -0.75 4.39 4.93 2vs5B1 THR 128 HB 0.03 -0.07 0.22 -0.04 4.32 4.45 2vs5B1 THR 128 HG23 0.02 -0.00 -0.20 -0.04 1.22 0.99 2vs5B1 VAL 129 H -0.01 0.82 0.32 -0.55 8.24 8.82 2vs5B1 VAL 129 HA 0.11 0.12 1.15 -0.75 4.13 4.76 2vs5B1 VAL 129 HB -0.07 0.08 0.05 -0.04 2.12 2.14 2vs5B1 VAL 129 HG13 0.21 0.00 -0.18 -0.04 0.97 0.96 2vs5B1 VAL 129 HG23 -0.10 -0.02 -0.19 -0.04 0.95 0.61 2vs5B1 GLY 130 H 0.18 0.64 0.45 -0.55 8.43 9.16 2vs5B1 GLY 130 HA2 0.12 0.23 1.00 -0.51 4.01 4.85 2vs5B1 GLY 130 HA3 0.36 -0.04 0.39 -0.51 4.01 4.20 2vs5B1 LEU 131 H 0.23 0.49 0.35 -0.55 8.37 8.90 2vs5B1 LEU 131 HA 0.22 0.24 0.93 -0.75 4.35 4.99 2vs5B1 LEU 131 HB2 0.01 0.06 -0.18 -0.04 1.64 1.48 2vs5B1 LEU 131 HB3 0.29 -0.02 0.06 -0.04 1.64 1.93 2vs5B1 LEU 131 HG 0.23 -0.01 -0.28 -0.04 1.64 1.54 2vs5B1 LEU 131 HD13 -0.06 0.03 -0.07 -0.04 0.93 0.78 2vs5B1 LEU 131 HD23 -0.41 -0.01 -0.11 -0.04 0.89 0.32 2vs5B1 THR 132 H 0.13 0.54 0.42 -0.55 8.28 8.83 2vs5B1 THR 132 HA 0.19 0.29 1.10 -0.75 4.39 5.22 2vs5B1 THR 132 HB 0.01 -0.03 0.08 -0.04 4.32 4.34 2vs5B1 THR 132 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.17 2vs5B1 VAL 133 H -0.06 0.51 0.36 -0.55 8.24 8.50 2vs5B1 VAL 133 HA -0.03 0.23 0.68 -0.75 4.13 4.26 2vs5B1 VAL 133 HB -0.21 0.11 -0.24 -0.04 2.12 1.74 2vs5B1 VAL 133 HG13 -0.03 -0.00 -0.08 -0.04 0.97 0.82 2vs5B1 VAL 133 HG23 -0.78 0.03 -0.16 -0.04 0.95 -0.01 2vs5B1 PHE 134 H 0.22 0.23 0.20 -0.55 8.34 8.44 2vs5B1 PHE 134 HA -0.06 0.30 1.08 -0.75 4.62 5.19 2vs5B1 PHE 134 HB2 -0.08 -0.03 0.12 -0.04 3.15 3.12 2vs5B1 PHE 134 HB3 -0.07 -0.04 -0.03 -0.04 3.06 2.89 2vs5B1 PHE 134 HD2 -0.07 -0.01 -0.09 -0.04 7.28 7.08 2vs5B1 PHE 134 HE2 -0.07 0.01 -0.09 -0.04 7.38 7.19 2vs5B1 PHE 134 HZ -0.09 -0.02 -0.04 -0.04 7.32 7.13 2vs5B1 ALA 135 H 0.03 0.78 0.27 -0.55 8.40 8.94 2vs5B1 ALA 135 HA 0.10 0.07 0.71 -0.75 4.34 4.47 2vs5B1 ALA 135 HB3 0.05 0.01 -0.08 -0.04 1.41 1.35 2vs5B1 VAL 136 H -0.00 0.22 0.05 -0.55 8.24 7.96 2vs5B1 VAL 136 HA 0.03 0.06 1.05 -0.75 4.13 4.52 2vs5B1 VAL 136 HB -0.05 0.01 0.06 -0.04 2.12 2.10 2vs5B1 VAL 136 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.86 2vs5B1 VAL 136 HG23 0.07 0.01 -0.20 -0.04 0.95 0.79 2vs5B1 GLY 137 H 0.02 0.13 0.16 -0.55 8.43 8.20 2vs5B1 GLY 137 HA2 0.02 0.11 0.35 -0.51 4.01 3.99 2vs5B1 GLY 137 HA3 0.04 0.09 0.52 -0.51 4.01 4.16 2vs5B1 ARG 138 H 0.05 0.20 0.22 -0.55 8.46 8.38 2vs5B1 ARG 138 HA -0.19 0.08 0.39 -0.75 4.34 3.85 2vs5B1 ARG 138 HB2 0.02 0.01 0.13 -0.04 1.90 2.03 2vs5B1 ARG 138 HB3 -0.63 0.05 0.00 -0.04 1.80 1.18 2vs5B1 ARG 138 HG2 -0.08 -0.03 0.09 -0.04 1.67 1.61 2vs5B1 ARG 138 HG3 -0.00 0.03 0.08 -0.04 1.67 1.74 2vs5B1 ARG 138 HD2 0.02 0.03 0.03 -0.04 3.22 3.26 2vs5B1 ARG 138 HD3 0.02 0.03 0.02 -0.04 3.22 3.25 2vs5B1 TYR 139 H 0.43 0.29 -0.31 -0.55 8.29 8.16 2vs5B1 TYR 139 HA 0.09 0.09 0.34 -0.75 4.56 4.33 2vs5B1 TYR 139 HB2 0.08 -0.01 0.02 -0.04 3.06 3.10 2vs5B1 TYR 139 HB3 0.18 0.03 0.05 -0.04 2.98 3.20 2vs5B1 TYR 139 HD2 0.06 -0.08 0.06 -0.04 7.15 7.16 2vs5B1 TYR 139 HE2 0.01 0.00 0.03 -0.04 6.85 6.85 2vs5B1 ILE 140 H 0.07 0.43 -0.58 -0.55 8.25 7.62 2vs5B1 ILE 140 HA 0.07 0.03 0.40 -0.75 4.18 3.92 2vs5B1 ILE 140 HB 0.00 0.04 0.09 -0.04 1.89 1.98 2vs5B1 ILE 140 HG12 0.03 0.04 -0.05 -0.04 1.49 1.48 2vs5B1 ILE 140 HG13 0.05 -0.10 -0.29 -0.04 1.21 0.83 2vs5B1 ILE 140 HG23 0.01 0.01 -0.19 -0.04 0.93 0.72 2vs5B1 ILE 140 HD13 0.01 -0.03 0.05 -0.04 0.88 0.87 2vs5B1 GLU 141 H -0.05 0.15 -0.02 -0.55 8.60 8.13 2vs5B1 GLU 141 HA 0.02 0.11 0.45 -0.75 4.29 4.11 2vs5B1 GLU 141 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 2vs5B1 GLU 141 HB3 -0.01 0.00 0.10 -0.04 1.99 2.04 2vs5B1 GLU 141 HG2 -0.10 0.10 -0.01 -0.04 2.34 2.28 2vs5B1 GLU 141 HG3 0.01 -0.00 -0.00 -0.04 2.34 2.30 2vs5B1 HIS 142 H -0.12 0.31 -0.27 -0.55 8.41 7.79 2vs5B1 HIS 142 HA -0.26 0.14 0.61 -0.75 4.63 4.37 2vs5B1 HIS 142 HB2 -0.72 -0.07 0.01 -0.04 3.26 2.44 2vs5B1 HIS 142 HB3 -1.19 0.02 -0.03 -0.04 3.20 1.96 2vs5B1 HIS 142 HD2 -0.14 -0.02 -0.24 -0.04 6.97 6.53 2vs5B1 HIS 142 HE1 -0.09 -0.02 -0.02 -0.04 7.75 7.58 2vs5B1 TYR 143 H 0.06 0.40 -0.05 -0.55 8.29 8.15 2vs5B1 TYR 143 HA 0.08 0.23 1.11 -0.75 4.56 5.22 2vs5B1 TYR 143 HB2 0.06 -0.01 -0.07 -0.04 3.06 3.00 2vs5B1 TYR 143 HB3 0.07 0.18 -0.02 -0.04 2.98 3.16 2vs5B1 TYR 143 HD2 -0.07 -0.00 -0.03 -0.04 7.15 7.01 2vs5B1 TYR 143 HE2 -0.53 -0.01 -0.07 -0.04 6.85 6.19 2vs5B1 LEU 144 H 0.15 0.40 0.26 -0.55 8.37 8.63 2vs5B1 LEU 144 HA 0.14 0.07 0.42 -0.75 4.35 4.22 2vs5B1 LEU 144 HB2 0.08 -0.05 0.19 -0.04 1.64 1.81 2vs5B1 LEU 144 HB3 0.06 0.11 0.22 -0.04 1.64 1.99 2vs5B1 LEU 144 HG 0.05 0.03 -0.15 -0.04 1.64 1.53 2vs5B1 LEU 144 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2vs5B1 LEU 144 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2vs5B1 GLU 145 H 0.08 0.22 -0.06 -0.55 8.60 8.30 2vs5B1 GLU 145 HA 0.07 0.07 0.40 -0.75 4.29 4.07 2vs5B1 GLU 145 HB2 0.05 0.03 0.11 -0.04 2.09 2.23 2vs5B1 GLU 145 HB3 0.05 0.03 0.03 -0.04 1.99 2.07 2vs5B1 GLU 145 HG2 0.04 0.01 -0.17 -0.04 2.34 2.18 2vs5B1 GLU 145 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 2vs5B1 GLU 146 H 0.12 0.14 -0.26 -0.55 8.60 8.05 2vs5B1 GLU 146 HA 0.08 0.03 0.41 -0.75 4.29 4.05 2vs5B1 GLU 146 HB2 0.12 -0.00 0.09 -0.04 2.09 2.26 2vs5B1 GLU 146 HB3 0.17 0.13 0.00 -0.04 1.99 2.24 2vs5B1 GLU 146 HG2 0.10 -0.00 0.04 -0.04 2.34 2.43 2vs5B1 GLU 146 HG3 0.07 -0.04 0.02 -0.04 2.34 2.35 2vs5B1 PHE 147 H 0.27 0.53 -0.07 -0.55 8.34 8.51 2vs5B1 PHE 147 HA 0.08 0.08 0.57 -0.75 4.62 4.60 2vs5B1 PHE 147 HB2 0.05 0.25 0.27 -0.04 3.15 3.68 2vs5B1 PHE 147 HB3 0.03 -0.01 0.25 -0.04 3.06 3.29 2vs5B1 PHE 147 HD2 -0.07 0.08 -0.06 -0.04 7.28 7.19 2vs5B1 PHE 147 HE2 -0.13 -0.01 -0.13 -0.04 7.38 7.07 2vs5B1 PHE 147 HZ -0.07 -0.01 -0.12 -0.04 7.32 7.08 2vs5B1 LEU 148 H 0.20 0.66 0.04 -0.55 8.37 8.73 2vs5B1 LEU 148 HA -0.32 0.00 0.40 -0.75 4.35 3.68 2vs5B1 LEU 148 HB2 0.03 0.05 0.13 -0.04 1.64 1.81 2vs5B1 LEU 148 HB3 -0.10 -0.03 -0.04 -0.04 1.64 1.43 2vs5B1 LEU 148 HG 0.18 0.08 0.08 -0.04 1.64 1.94 2vs5B1 LEU 148 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.86 2vs5B1 LEU 148 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 2vs5B1 THR 149 H 0.00 0.74 -0.06 -0.55 8.28 8.41 2vs5B1 THR 149 HA -0.04 0.02 0.43 -0.75 4.39 4.04 2vs5B1 THR 149 HB 0.03 0.06 0.14 -0.04 4.32 4.51 2vs5B1 THR 149 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.09 2vs5B1 SER 150 H -0.00 0.53 -0.19 -0.55 8.46 8.25 2vs5B1 SER 150 HA 0.06 0.05 0.52 -0.75 4.49 4.37 2vs5B1 SER 150 HB2 0.30 0.16 0.21 -0.04 3.95 4.58 2vs5B1 SER 150 HB3 0.13 0.04 0.21 -0.04 3.93 4.27 2vs5B1 ALA 151 H -0.24 0.62 -0.00 -0.55 8.40 8.23 2vs5B1 ALA 151 HA -1.15 -0.05 0.44 -0.75 4.34 2.83 2vs5B1 ALA 151 HB3 -0.57 0.02 0.06 -0.04 1.41 0.88 2vs5B1 ASN 152 H -0.18 0.57 -0.19 -0.55 8.53 8.18 2vs5B1 ASN 152 HA 0.20 0.04 0.36 -0.75 4.76 4.61 2vs5B1 ASN 152 HB2 -0.03 0.01 0.10 -0.04 2.88 2.92 2vs5B1 ASN 152 HB3 -0.06 0.15 0.13 -0.04 2.79 2.98 2vs5B1 ASN 152 HD21 -0.03 -0.11 -0.04 -0.04 7.03 6.81 2vs5B1 ASN 152 HD22 -0.04 0.08 -0.09 -0.04 7.74 7.65 2vs5B1 LYS 153 H -0.13 0.28 -0.40 -0.55 8.42 7.61 2vs5B1 LYS 153 HA -0.15 0.06 0.52 -0.75 4.32 4.00 2vs5B1 LYS 153 HB2 -0.17 -0.01 0.08 -0.04 1.87 1.72 2vs5B1 LYS 153 HB3 -0.36 0.13 0.12 -0.04 1.79 1.64 2vs5B1 LYS 153 HG2 -0.80 -0.02 -0.21 -0.04 1.46 0.40 2vs5B1 LYS 153 HG3 -0.23 -0.06 0.03 -0.04 1.46 1.15 2vs5B1 LYS 153 HD2 -0.12 -0.02 -0.02 -0.04 1.69 1.48 2vs5B1 LYS 153 HD3 -0.28 0.05 -0.06 -0.04 1.68 1.36 2vs5B1 LYS 153 HE2 -0.08 -0.01 -0.06 -0.04 2.99 2.80 2vs5B1 LYS 153 HE3 -0.06 -0.04 -0.02 -0.04 2.99 2.82 2vs5B1 HIS 154 H -0.15 0.34 -0.08 -0.55 8.41 7.97 2vs5B1 HIS 154 HA 0.00 0.17 0.98 -0.75 4.63 5.02 2vs5B1 HIS 154 HB2 -0.06 0.05 -0.05 -0.04 3.26 3.16 2vs5B1 HIS 154 HB3 0.12 0.03 -0.22 -0.04 3.20 3.09 2vs5B1 HIS 154 HD2 0.12 0.09 -0.18 -0.04 6.97 6.96 2vs5B1 HIS 154 HE1 0.05 -0.04 -0.13 -0.04 7.75 7.60 2vs5B1 PHE 155 H -0.15 0.59 0.12 -0.55 8.34 8.35 2vs5B1 PHE 155 HA -0.16 0.08 0.71 -0.75 4.62 4.50 2vs5B1 PHE 155 HB2 -1.06 -0.12 0.14 -0.04 3.15 2.06 2vs5B1 PHE 155 HB3 -0.22 0.17 0.12 -0.04 3.06 3.10 2vs5B1 PHE 155 HD2 -0.23 0.01 -0.09 -0.04 7.28 6.93 2vs5B1 PHE 155 HE2 -0.24 -0.01 -0.23 -0.04 7.38 6.86 2vs5B1 PHE 155 HZ 0.26 -0.02 -0.15 -0.04 7.32 7.37 2vs5B1 MET 156 H -0.29 0.61 0.31 -0.55 8.47 8.57 2vs5B1 MET 156 HA -0.19 -0.17 0.30 -0.75 4.52 3.70 2vs5B1 MET 156 HB2 -0.49 0.21 -0.20 -0.04 2.15 1.63 2vs5B1 MET 156 HB3 -0.27 -0.03 0.05 -0.04 2.03 1.74 2vs5B1 MET 156 HG2 -1.94 -0.01 -0.17 -0.04 2.63 0.47 2vs5B1 MET 156 HG3 -0.75 0.00 -0.17 -0.04 2.56 1.60 2vs5B1 MET 156 HE3 -0.02 0.01 -0.26 -0.04 2.10 1.79 2vs5B1 VAL 157 H -0.02 0.05 -0.42 -0.55 8.24 7.29 2vs5B1 VAL 157 HA -0.04 0.17 0.27 -0.75 4.13 3.78 2vs5B1 VAL 157 HB 0.02 -0.14 -0.01 -0.04 2.12 1.95 2vs5B1 VAL 157 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 2vs5B1 VAL 157 HG23 -0.01 0.05 -0.24 -0.04 0.95 0.70 2vs5B1 GLY 158 H -0.07 0.22 0.15 -0.55 8.43 8.18 2vs5B1 GLY 158 HA2 -0.14 -0.04 0.31 -0.51 4.01 3.63 2vs5B1 GLY 158 HA3 -0.22 0.07 0.69 -0.51 4.01 4.04 2vs5B1 HIS 159 H -0.04 0.45 0.00 -0.55 8.41 8.28 2vs5B1 HIS 159 HA -0.04 0.16 0.89 -0.75 4.63 4.88 2vs5B1 HIS 159 HB2 -0.12 0.07 -0.05 -0.04 3.26 3.12 2vs5B1 HIS 159 HB3 -0.07 0.10 0.00 -0.04 3.20 3.19 2vs5B1 HIS 159 HD2 -0.08 0.07 -0.38 -0.04 6.97 6.53 2vs5B1 HIS 159 HE1 0.08 0.04 0.02 -0.04 7.75 7.84 2vs5B1 PRO 160 HA -0.06 0.21 0.65 -0.51 4.44 4.73 2vs5B1 PRO 160 HB2 -0.01 -0.06 0.16 -0.04 2.28 2.33 2vs5B1 PRO 160 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.02 2vs5B1 PRO 160 HG2 0.01 0.07 0.06 -0.04 2.03 2.12 2vs5B1 PRO 160 HG3 -0.02 -0.05 0.09 -0.04 2.03 2.02 2vs5B1 PRO 160 HD2 0.07 0.50 0.35 -0.04 3.68 4.56 2vs5B1 PRO 160 HD3 0.02 0.07 0.26 -0.04 3.65 3.96 2vs5B1 VAL 161 H -0.14 0.76 0.53 -0.55 8.24 8.83 2vs5B1 VAL 161 HA -0.11 0.31 1.09 -0.75 4.13 4.67 2vs5B1 VAL 161 HB -0.30 -0.00 0.14 -0.04 2.12 1.91 2vs5B1 VAL 161 HG13 -0.42 -0.03 -0.21 -0.04 0.97 0.27 2vs5B1 VAL 161 HG23 -0.13 0.07 -0.20 -0.04 0.95 0.66 2vs5B1 ILE 162 H -0.18 0.50 0.31 -0.55 8.25 8.33 2vs5B1 ILE 162 HA -0.31 0.32 1.03 -0.75 4.18 4.46 2vs5B1 ILE 162 HB -0.30 -0.09 0.03 -0.04 1.89 1.50 2vs5B1 ILE 162 HG12 -0.12 0.02 -0.19 -0.04 1.49 1.17 2vs5B1 ILE 162 HG13 -0.10 -0.00 -0.43 -0.04 1.21 0.64 2vs5B1 ILE 162 HG23 -0.51 -0.03 -0.31 -0.04 0.93 0.04 2vs5B1 ILE 162 HD13 0.04 -0.00 -0.16 -0.04 0.88 0.71 2vs5B1 PHE 163 H -0.13 0.63 0.40 -0.55 8.34 8.68 2vs5B1 PHE 163 HA -0.00 0.21 0.91 -0.75 4.62 4.99 2vs5B1 PHE 163 HB2 0.24 -0.06 0.17 -0.04 3.15 3.45 2vs5B1 PHE 163 HB3 0.15 -0.01 -0.03 -0.04 3.06 3.13 2vs5B1 PHE 163 HD2 -0.02 0.00 -0.07 -0.04 7.28 7.16 2vs5B1 PHE 163 HE2 -0.12 -0.01 -0.11 -0.04 7.38 7.10 2vs5B1 PHE 163 HZ -0.05 0.12 -0.36 -0.04 7.32 6.99 2vs5B1 TYR 164 H 0.24 0.79 0.37 -0.55 8.29 9.14 2vs5B1 TYR 164 HA 0.16 0.21 0.88 -0.75 4.56 5.07 2vs5B1 TYR 164 HB2 0.05 -0.07 0.18 -0.04 3.06 3.19 2vs5B1 TYR 164 HB3 0.09 -0.04 0.00 -0.04 2.98 2.99 2vs5B1 TYR 164 HD2 0.26 -0.01 -0.13 -0.04 7.15 7.22 2vs5B1 TYR 164 HE2 0.22 -0.01 -0.09 -0.04 6.85 6.93 2vs5B1 ILE 165 H 0.07 0.66 0.35 -0.55 8.25 8.79 2vs5B1 ILE 165 HA -0.04 0.25 1.00 -0.75 4.18 4.64 2vs5B1 ILE 165 HB -0.12 -0.05 0.16 -0.04 1.89 1.84 2vs5B1 ILE 165 HG12 0.03 0.02 -0.12 -0.04 1.49 1.38 2vs5B1 ILE 165 HG13 0.11 -0.05 -0.40 -0.04 1.21 0.82 2vs5B1 ILE 165 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.62 2vs5B1 ILE 165 HD13 -0.09 0.00 -0.10 -0.04 0.88 0.64 2vs5B1 MET 166 H -0.28 0.70 0.40 -0.55 8.47 8.74 2vs5B1 MET 166 HA -0.13 0.26 0.98 -0.75 4.52 4.88 2vs5B1 MET 166 HB2 -1.26 0.04 0.11 -0.04 2.15 1.00 2vs5B1 MET 166 HB3 -0.56 -0.07 -0.03 -0.04 2.03 1.32 2vs5B1 MET 166 HG2 -0.94 -0.05 -0.11 -0.04 2.63 1.49 2vs5B1 MET 166 HG3 -0.33 0.03 -0.10 -0.04 2.56 2.12 2vs5B1 MET 166 HE3 -0.50 0.02 -0.12 -0.04 2.10 1.45 2vs5B1 VAL 167 H -0.04 0.69 0.38 -0.55 8.24 8.72 2vs5B1 VAL 167 HA -0.00 0.27 0.92 -0.75 4.13 4.57 2vs5B1 VAL 167 HB -0.01 -0.13 0.10 -0.04 2.12 2.04 2vs5B1 VAL 167 HG13 -0.03 0.02 -0.22 -0.04 0.97 0.69 2vs5B1 VAL 167 HG23 -0.04 0.01 -0.27 -0.04 0.95 0.61 2vs5B1 ASP 168 H 0.02 0.17 0.28 -0.55 8.40 8.31 2vs5B1 ASP 168 HA 0.02 0.39 0.87 -0.75 4.63 5.16 2vs5B1 ASP 168 HB2 0.02 0.09 0.18 -0.04 2.71 2.96 2vs5B1 ASP 168 HB3 0.03 -0.03 0.03 -0.04 2.70 2.68 2vs5B1 ASP 169 H 0.00 0.10 -0.07 -0.55 8.40 7.89 2vs5B1 ASP 169 HA -0.00 0.21 0.85 -0.75 4.63 4.93 2vs5B1 ASP 169 HB2 0.00 0.03 -0.07 -0.04 2.71 2.63 2vs5B1 ASP 169 HB3 -0.00 -0.01 0.17 -0.04 2.70 2.82 2vs5B1 VAL 170 H -0.01 0.26 -0.02 -0.55 8.24 7.92 2vs5B1 VAL 170 HA -0.04 0.10 0.33 -0.75 4.13 3.76 2vs5B1 VAL 170 HB -0.03 0.01 0.03 -0.04 2.12 2.09 2vs5B1 VAL 170 HG13 -0.07 0.03 -0.10 -0.04 0.97 0.79 2vs5B1 VAL 170 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.78 2vs5B1 SER 171 H -0.02 0.05 -0.23 -0.55 8.46 7.71 2vs5B1 SER 171 HA -0.02 0.16 0.39 -0.75 4.49 4.27 2vs5B1 SER 171 HB2 -0.01 0.06 0.09 -0.04 3.95 4.05 2vs5B1 SER 171 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 2vs5B1 ARG 172 H -0.02 0.29 -0.56 -0.55 8.46 7.62 2vs5B1 ARG 172 HA -0.01 0.26 0.89 -0.75 4.34 4.72 2vs5B1 ARG 172 HB2 -0.01 -0.05 -0.07 -0.04 1.90 1.72 2vs5B1 ARG 172 HB3 -0.01 0.02 0.02 -0.04 1.80 1.79 2vs5B1 ARG 172 HG2 -0.00 -0.06 0.02 -0.04 1.67 1.58 2vs5B1 ARG 172 HG3 -0.00 0.07 0.11 -0.04 1.67 1.81 2vs5B1 ARG 172 HD2 -0.00 0.02 0.01 -0.04 3.22 3.20 2vs5B1 ARG 172 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 2vs5B1 MET 173 H -0.03 0.29 -0.24 -0.55 8.47 7.94 2vs5B1 MET 173 HA -0.02 0.04 0.43 -0.75 4.52 4.21 2vs5B1 MET 173 HB2 -0.06 -0.09 0.03 -0.04 2.15 1.98 2vs5B1 MET 173 HB3 -0.06 0.29 0.20 -0.04 2.03 2.41 2vs5B1 MET 173 HG2 -0.15 -0.03 -0.07 -0.04 2.63 2.34 2vs5B1 MET 173 HG3 -0.09 0.00 -0.46 -0.04 2.56 1.96 2vs5B1 MET 173 HE3 -0.28 -0.01 -0.18 -0.04 2.10 1.59 2vs5B1 PRO 174 HA 0.01 0.05 0.47 -0.51 4.44 4.46 2vs5B1 PRO 174 HB2 0.03 -0.01 -0.01 -0.04 2.28 2.25 2vs5B1 PRO 174 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 2vs5B1 PRO 174 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 2vs5B1 PRO 174 HG3 0.04 -0.07 0.07 -0.04 2.03 2.02 2vs5B1 PRO 174 HD2 0.00 0.01 0.18 -0.04 3.68 3.82 2vs5B1 PRO 174 HD3 0.01 0.25 0.22 -0.04 3.65 4.08 2vs5B1 LEU 175 H 0.02 0.15 0.07 -0.55 8.37 8.06 2vs5B1 LEU 175 HA 0.09 0.18 0.78 -0.75 4.35 4.65 2vs5B1 LEU 175 HB2 0.03 -0.05 0.17 -0.04 1.64 1.75 2vs5B1 LEU 175 HB3 0.09 0.05 0.15 -0.04 1.64 1.89 2vs5B1 LEU 175 HG -0.03 0.13 -0.11 -0.04 1.64 1.59 2vs5B1 LEU 175 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 2vs5B1 LEU 175 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.70 2vs5B1 ILE 176 H 0.09 0.20 -0.28 -0.55 8.25 7.71 2vs5B1 ILE 176 HA 0.04 -0.00 0.25 -0.75 4.18 3.71 2vs5B1 ILE 176 HB 0.02 0.01 0.07 -0.04 1.89 1.96 2vs5B1 ILE 176 HG12 0.11 -0.02 -0.12 -0.04 1.49 1.42 2vs5B1 ILE 176 HG13 0.06 0.04 -0.61 -0.04 1.21 0.66 2vs5B1 ILE 176 HG23 0.04 0.01 -0.04 -0.04 0.93 0.90 2vs5B1 ILE 176 HD13 -0.01 0.02 -0.24 -0.04 0.88 0.60 2vs5B1 GLU 177 H 0.02 0.08 0.12 -0.55 8.60 8.27 2vs5B1 GLU 177 HA 0.01 0.15 0.75 -0.75 4.29 4.44 2vs5B1 GLU 177 HB2 0.01 -0.01 0.07 -0.04 2.09 2.11 2vs5B1 GLU 177 HB3 -0.00 -0.05 0.11 -0.04 1.99 2.00 2vs5B1 GLU 177 HG2 -0.02 0.05 -0.29 -0.04 2.34 2.04 2vs5B1 GLU 177 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36 2vs5B1 LEU 178 H -0.07 0.15 0.13 -0.55 8.37 8.03 2vs5B1 LEU 178 HA -0.04 0.13 0.78 -0.75 4.35 4.47 2vs5B1 LEU 178 HB2 -0.20 0.01 0.00 -0.04 1.64 1.41 2vs5B1 LEU 178 HB3 -0.11 0.07 -0.06 -0.04 1.64 1.49 2vs5B1 LEU 178 HG -0.30 0.03 -0.22 -0.04 1.64 1.11 2vs5B1 LEU 178 HD13 -0.98 -0.01 -0.23 -0.04 0.93 -0.33 2vs5B1 LEU 178 HD23 0.00 0.02 -0.21 -0.04 0.89 0.66 2vs5B1 GLY 179 H -0.03 0.12 0.08 -0.55 8.43 8.06 2vs5B1 GLY 179 HA2 -0.04 0.10 0.59 -0.51 4.01 4.15 2vs5B1 GLY 179 HA3 -0.04 0.07 0.32 -0.51 4.01 3.85 2vs5B1 PRO 180 HA -0.05 -0.01 0.45 -0.51 4.44 4.32 2vs5B1 PRO 180 HB2 -0.04 0.03 0.04 -0.04 2.28 2.27 2vs5B1 PRO 180 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 2vs5B1 PRO 180 HG2 -0.03 0.03 0.09 -0.04 2.03 2.07 2vs5B1 PRO 180 HG3 -0.03 0.03 0.10 -0.04 2.03 2.09 2vs5B1 PRO 180 HD2 -0.04 0.13 0.18 -0.04 3.68 3.91 2vs5B1 PRO 180 HD3 -0.03 0.10 0.22 -0.04 3.65 3.89 2vs5B1 LEU 181 H -0.06 0.09 0.18 -0.55 8.37 8.04 2vs5B1 LEU 181 HA -0.06 -0.02 0.33 -0.75 4.35 3.84 2vs5B1 LEU 181 HB2 -0.07 0.25 -0.04 -0.04 1.64 1.75 2vs5B1 LEU 181 HB3 -0.06 -0.03 -0.15 -0.04 1.64 1.35 2vs5B1 LEU 181 HG -0.06 -0.14 -0.40 -0.04 1.64 1.01 2vs5B1 LEU 181 HD13 -0.08 -0.02 -0.31 -0.04 0.93 0.48 2vs5B1 LEU 181 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 2vs5B1 ARG 182 H -0.09 0.33 -0.24 -0.55 8.46 7.91 2vs5B1 ARG 182 HA -0.22 0.28 1.10 -0.75 4.34 4.74 2vs5B1 ARG 182 HB2 -0.06 0.08 0.00 -0.04 1.90 1.87 2vs5B1 ARG 182 HB3 -0.04 -0.09 -0.02 -0.04 1.80 1.61 2vs5B1 ARG 182 HG2 0.14 -0.10 -0.00 -0.04 1.67 1.67 2vs5B1 ARG 182 HG3 -0.15 0.07 -0.02 -0.04 1.67 1.52 2vs5B1 ARG 182 HD2 -0.05 0.08 -0.39 -0.04 3.22 2.82 2vs5B1 ARG 182 HD3 -0.01 0.05 -0.03 -0.04 3.22 3.19 2vs5B1 SER 183 H -0.29 0.53 0.37 -0.55 8.46 8.52 2vs5B1 SER 183 HA -0.33 0.06 0.51 -0.75 4.49 3.98 2vs5B1 SER 183 HB2 -0.07 -0.05 0.17 -0.04 3.95 3.95 2vs5B1 SER 183 HB3 -0.11 0.08 -0.15 -0.04 3.93 3.71 2vs5B1 PHE 184 H 0.12 0.21 0.21 -0.55 8.34 8.34 2vs5B1 PHE 184 HA -0.11 0.08 0.58 -0.75 4.62 4.41 2vs5B1 PHE 184 HB2 0.04 0.06 0.25 -0.04 3.15 3.46 2vs5B1 PHE 184 HB3 0.20 -0.02 0.15 -0.04 3.06 3.34 2vs5B1 PHE 184 HD2 0.05 -0.01 -0.06 -0.04 7.28 7.23 2vs5B1 PHE 184 HE2 0.00 0.00 -0.07 -0.04 7.38 7.27 2vs5B1 PHE 184 HZ 0.01 0.07 -0.08 -0.04 7.32 7.28 2vs5B1 LYS 185 H 0.09 0.70 0.37 -0.55 8.42 9.02 2vs5B1 LYS 185 HA -0.13 0.09 0.75 -0.75 4.32 4.27 2vs5B1 LYS 185 HB2 0.02 0.06 -0.19 -0.04 1.87 1.72 2vs5B1 LYS 185 HB3 0.19 -0.05 0.05 -0.04 1.79 1.94 2vs5B1 LYS 185 HG2 -0.54 -0.05 -0.16 -0.04 1.46 0.67 2vs5B1 LYS 185 HG3 -0.47 0.02 0.05 -0.04 1.46 1.02 2vs5B1 LYS 185 HD2 -0.08 -0.01 -0.05 -0.04 1.69 1.51 2vs5B1 LYS 185 HD3 -0.04 0.04 -0.02 -0.04 1.68 1.62 2vs5B1 LYS 185 HE2 0.24 0.01 -0.13 -0.04 2.99 3.07 2vs5B1 LYS 185 HE3 0.21 -0.06 -0.11 -0.04 2.99 2.99 2vs5B1 VAL 186 H -0.36 0.20 0.18 -0.55 8.24 7.71 2vs5B1 VAL 186 HA -0.18 0.26 1.12 -0.75 4.13 4.58 2vs5B1 VAL 186 HB -0.25 -0.02 0.08 -0.04 2.12 1.89 2vs5B1 VAL 186 HG13 -0.14 -0.00 -0.10 -0.04 0.97 0.69 2vs5B1 VAL 186 HG23 -0.41 0.01 -0.11 -0.04 0.95 0.39 2vs5B1 PHE 187 H 0.02 0.75 0.39 -0.55 8.34 8.95 2vs5B1 PHE 187 HA -0.02 0.16 0.95 -0.75 4.62 4.95 2vs5B1 PHE 187 HB2 -0.12 -0.04 -0.01 -0.04 3.15 2.94 2vs5B1 PHE 187 HB3 0.05 0.04 -0.06 -0.04 3.06 3.05 2vs5B1 PHE 187 HD2 0.01 0.00 -0.13 -0.04 7.28 7.12 2vs5B1 PHE 187 HE2 0.13 0.01 -0.11 -0.04 7.38 7.36 2vs5B1 PHE 187 HZ -0.32 0.02 -0.10 -0.04 7.32 6.87 2vs5B1 LYS 188 H 0.11 0.17 0.15 -0.55 8.42 8.31 2vs5B1 LYS 188 HA 0.03 0.28 0.79 -0.75 4.32 4.66 2vs5B1 LYS 188 HB2 0.01 -0.07 0.06 -0.04 1.87 1.83 2vs5B1 LYS 188 HB3 0.04 -0.00 0.17 -0.04 1.79 1.95 2vs5B1 LYS 188 HG2 0.03 0.07 -0.19 -0.04 1.46 1.32 2vs5B1 LYS 188 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 2vs5B1 LYS 188 HD2 0.00 -0.10 0.01 -0.04 1.69 1.57 2vs5B1 LYS 188 HD3 0.02 0.00 -0.00 -0.04 1.68 1.65 2vs5B1 LYS 188 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2vs5B1 LYS 188 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2vs5B1 ILE 189 H 0.03 0.64 0.28 -0.55 8.25 8.65 2vs5B1 ILE 189 HA 0.06 0.20 0.94 -0.75 4.18 4.62 2vs5B1 ILE 189 HB 0.08 -0.02 0.01 -0.04 1.89 1.91 2vs5B1 ILE 189 HG12 0.03 0.03 -0.37 -0.04 1.49 1.15 2vs5B1 ILE 189 HG13 0.06 0.00 -0.59 -0.04 1.21 0.64 2vs5B1 ILE 189 HG23 0.03 0.02 -0.25 -0.04 0.93 0.69 2vs5B1 ILE 189 HD13 0.18 -0.02 -0.22 -0.04 0.88 0.79 2vs5B1 LYS 190 H 0.04 0.11 0.09 -0.55 8.42 8.10 2vs5B1 LYS 190 HA 0.02 0.17 0.54 -0.75 4.32 4.30 2vs5B1 LYS 190 HB2 0.02 0.03 0.06 -0.04 1.87 1.94 2vs5B1 LYS 190 HB3 0.02 -0.06 0.08 -0.04 1.79 1.79 2vs5B1 LYS 190 HG2 0.01 -0.01 -0.59 -0.04 1.46 0.83 2vs5B1 LYS 190 HG3 0.01 0.05 -0.05 -0.04 1.46 1.43 2vs5B1 LYS 190 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 2vs5B1 LYS 190 HD3 0.01 -0.05 -0.10 -0.04 1.68 1.49 2vs5B1 LYS 190 HE2 0.00 -0.03 -0.14 -0.04 2.99 2.78 2vs5B1 LYS 190 HE3 0.00 0.04 -0.05 -0.04 2.99 2.94 2vs5B1 PRO 191 HA 0.02 0.02 0.59 -0.51 4.44 4.56 2vs5B1 PRO 191 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 2vs5B1 PRO 191 HB3 0.02 -0.08 0.10 -0.04 2.02 2.02 2vs5B1 PRO 191 HG2 0.01 0.02 0.16 -0.04 2.03 2.18 2vs5B1 PRO 191 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 2vs5B1 PRO 191 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2vs5B1 PRO 191 HD3 0.02 0.28 0.29 -0.04 3.65 4.19 2vs5B1 GLU 192 H 0.00 0.13 0.07 -0.55 8.60 8.25 2vs5B1 GLU 192 HA -0.00 0.06 0.35 -0.75 4.29 3.95 2vs5B1 GLU 192 HB2 -0.03 -0.05 -0.16 -0.04 2.09 1.81 2vs5B1 GLU 192 HB3 -0.03 -0.10 -0.07 -0.04 1.99 1.75 2vs5B1 GLU 192 HG2 -0.01 0.09 -0.04 -0.04 2.34 2.34 2vs5B1 GLU 192 HG3 -0.03 0.10 -0.29 -0.04 2.34 2.08 2vs5B1 LYS 193 H -0.01 0.10 0.14 -0.55 8.42 8.10 2vs5B1 LYS 193 HA 0.02 0.16 0.44 -0.75 4.32 4.18 2vs5B1 LYS 193 HB2 -0.00 -0.06 0.14 -0.04 1.87 1.91 2vs5B1 LYS 193 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 2vs5B1 LYS 193 HG2 0.01 0.04 0.03 -0.04 1.46 1.51 2vs5B1 LYS 193 HG3 0.00 0.01 0.08 -0.04 1.46 1.52 2vs5B1 LYS 193 HD2 -0.00 -0.02 0.04 -0.04 1.69 1.67 2vs5B1 LYS 193 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 2vs5B1 LYS 193 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2vs5B1 LYS 193 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 2vs5B1 ARG 194 H -0.03 0.05 -0.01 -0.55 8.46 7.91 2vs5B1 ARG 194 HA 0.02 0.22 0.69 -0.75 4.34 4.51 2vs5B1 ARG 194 HB2 -0.13 -0.10 0.13 -0.04 1.90 1.76 2vs5B1 ARG 194 HB3 -0.18 -0.03 0.07 -0.04 1.80 1.61 2vs5B1 ARG 194 HG2 -0.02 0.10 -0.00 -0.04 1.67 1.70 2vs5B1 ARG 194 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.59 2vs5B1 ARG 194 HD2 -0.04 0.09 0.00 -0.04 3.22 3.23 2vs5B1 ARG 194 HD3 -0.08 -0.01 0.02 -0.04 3.22 3.10 2vs5B1 TRP 195 H 0.23 0.27 0.18 -0.55 7.97 8.10 2vs5B1 TRP 195 HA -0.08 0.10 0.32 -0.75 4.62 4.21 2vs5B1 TRP 195 HB2 -0.05 0.04 0.11 -0.04 3.23 3.28 2vs5B1 TRP 195 HB3 -0.01 0.08 0.16 -0.04 3.23 3.42 2vs5B1 TRP 195 HD1 0.00 0.03 0.08 -0.04 7.22 7.29 2vs5B1 TRP 195 HE1 0.03 0.06 0.01 -0.04 10.20 10.26 2vs5B1 TRP 195 HE3 -0.08 -0.05 -0.13 -0.04 7.59 7.29 2vs5B1 TRP 195 HZ2 0.14 0.07 -0.00 -0.04 7.44 7.61 2vs5B1 TRP 195 HZ3 0.01 -0.01 -0.04 -0.04 7.13 7.05 2vs5B1 TRP 195 HH2 0.27 0.05 -0.02 -0.04 7.19 7.45 2vs5B1 GLN 196 H -0.93 0.09 -0.34 -0.55 8.47 6.75 2vs5B1 GLN 196 HA -1.54 0.11 0.42 -0.75 4.36 2.61 2vs5B1 GLN 196 HB2 -0.58 -0.02 0.02 -0.04 2.15 1.53 2vs5B1 GLN 196 HB3 -0.71 0.02 -0.00 -0.04 2.02 1.29 2vs5B1 GLN 196 HG2 -0.63 0.10 0.00 -0.04 2.40 1.83 2vs5B1 GLN 196 HG3 -2.27 0.03 0.01 -0.04 2.39 0.12 2vs5B1 GLN 196 HE21 0.05 0.03 0.02 -0.04 6.97 7.03 2vs5B1 GLN 196 HE22 -0.05 0.08 0.01 -0.04 7.69 7.68 2vs5B1 ASP 197 H -0.27 0.25 -0.23 -0.55 8.40 7.61 2vs5B1 ASP 197 HA -0.14 0.06 0.55 -0.75 4.63 4.35 2vs5B1 ASP 197 HB2 -0.10 0.04 0.09 -0.04 2.71 2.70 2vs5B1 ASP 197 HB3 -0.06 0.02 0.01 -0.04 2.70 2.63 2vs5B1 ILE 198 H -0.10 0.39 -0.22 -0.55 8.25 7.76 2vs5B1 ILE 198 HA -0.06 0.01 0.37 -0.75 4.18 3.76 2vs5B1 ILE 198 HB -0.01 0.13 0.10 -0.04 1.89 2.07 2vs5B1 ILE 198 HG12 -0.01 -0.14 0.00 -0.04 1.49 1.30 2vs5B1 ILE 198 HG13 -0.01 0.10 -0.22 -0.04 1.21 1.04 2vs5B1 ILE 198 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.70 2vs5B1 ILE 198 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 2vs5B1 SER 199 H -0.11 0.34 -0.32 -0.55 8.46 7.82 2vs5B1 SER 199 HA -0.12 0.09 0.44 -0.75 4.49 4.15 2vs5B1 SER 199 HB2 0.08 0.05 0.11 -0.04 3.95 4.15 2vs5B1 SER 199 HB3 -0.14 0.07 0.18 -0.04 3.93 4.00 2vs5B1 MET 200 H -0.13 0.51 0.04 -0.55 8.47 8.34 2vs5B1 MET 200 HA -0.03 0.03 0.48 -0.75 4.52 4.25 2vs5B1 MET 200 HB2 -0.06 0.03 0.16 -0.04 2.15 2.24 2vs5B1 MET 200 HB3 -0.00 0.01 0.04 -0.04 2.03 2.03 2vs5B1 MET 200 HG2 0.04 -0.21 0.11 -0.04 2.63 2.53 2vs5B1 MET 200 HG3 -0.10 0.25 0.17 -0.04 2.56 2.85 2vs5B1 MET 200 HE3 -0.10 0.05 -0.12 -0.04 2.10 1.89 2vs5B1 MET 201 H -0.07 0.76 -0.08 -0.55 8.47 8.53 2vs5B1 MET 201 HA 0.00 0.01 0.42 -0.75 4.52 4.20 2vs5B1 MET 201 HB2 -0.07 0.13 0.06 -0.04 2.15 2.24 2vs5B1 MET 201 HB3 -0.06 -0.06 0.09 -0.04 2.03 1.95 2vs5B1 MET 201 HG2 -0.01 0.10 0.13 -0.04 2.63 2.81 2vs5B1 MET 201 HG3 -0.00 -0.05 -0.00 -0.04 2.56 2.46 2vs5B1 MET 201 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.08 2vs5B1 ARG 202 H -0.25 0.36 -0.65 -0.55 8.46 7.37 2vs5B1 ARG 202 HA -0.62 -0.01 0.37 -0.75 4.34 3.32 2vs5B1 ARG 202 HB2 -0.34 0.19 0.09 -0.04 1.90 1.80 2vs5B1 ARG 202 HB3 -0.67 -0.04 -0.04 -0.04 1.80 1.01 2vs5B1 ARG 202 HG2 -2.33 -0.10 0.04 -0.04 1.67 -0.76 2vs5B1 ARG 202 HG3 -0.59 0.29 0.15 -0.04 1.67 1.48 2vs5B1 ARG 202 HD2 -0.56 -0.01 -0.02 -0.04 3.22 2.58 2vs5B1 ARG 202 HD3 -0.45 -0.08 0.03 -0.04 3.22 2.67 2vs5B1 MET 203 H -0.12 0.44 -0.23 -0.55 8.47 8.02 2vs5B1 MET 203 HA -0.05 0.04 0.38 -0.75 4.52 4.14 2vs5B1 MET 203 HB2 0.09 0.08 0.11 -0.04 2.15 2.39 2vs5B1 MET 203 HB3 -0.01 0.12 0.08 -0.04 2.03 2.18 2vs5B1 MET 203 HG2 -0.04 0.02 0.10 -0.04 2.63 2.67 2vs5B1 MET 203 HG3 -0.04 -0.06 0.02 -0.04 2.56 2.44 2vs5B1 MET 203 HE3 -0.29 -0.00 -0.04 -0.04 2.10 1.72 2vs5B1 LYS 204 H -0.45 0.22 -0.27 -0.55 8.42 7.37 2vs5B1 LYS 204 HA -0.60 0.09 0.49 -0.75 4.32 3.54 2vs5B1 LYS 204 HB2 -2.37 -0.03 0.09 -0.04 1.87 -0.48 2vs5B1 LYS 204 HB3 -0.59 0.10 0.17 -0.04 1.79 1.43 2vs5B1 LYS 204 HG2 -0.32 -0.02 -0.22 -0.04 1.46 0.86 2vs5B1 LYS 204 HG3 -0.56 0.01 0.01 -0.04 1.46 0.87 2vs5B1 LYS 204 HD2 -0.31 -0.01 -0.00 -0.04 1.69 1.33 2vs5B1 LYS 204 HD3 -0.21 -0.01 -0.02 -0.04 1.68 1.39 2vs5B1 LYS 204 HE2 -0.11 -0.00 -0.04 -0.04 2.99 2.79 2vs5B1 LYS 204 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.89 2vs5B1 THR 205 H -0.15 0.54 0.01 -0.55 8.28 8.12 2vs5B1 THR 205 HA -0.01 0.01 0.35 -0.75 4.39 3.99 2vs5B1 THR 205 HB 0.34 0.05 0.09 -0.04 4.32 4.75 2vs5B1 THR 205 HG23 0.15 -0.01 -0.12 -0.04 1.22 1.21 2vs5B1 ILE 206 H 0.06 0.75 -0.09 -0.55 8.25 8.42 2vs5B1 ILE 206 HA 0.03 -0.01 0.32 -0.75 4.18 3.77 2vs5B1 ILE 206 HB 0.03 0.08 0.06 -0.04 1.89 2.02 2vs5B1 ILE 206 HG12 0.21 -0.06 -0.03 -0.04 1.49 1.57 2vs5B1 ILE 206 HG13 0.26 0.12 0.06 -0.04 1.21 1.61 2vs5B1 ILE 206 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.69 2vs5B1 ILE 206 HD13 0.12 -0.02 -0.14 -0.04 0.88 0.81 2vs5B1 GLY 207 H -0.08 0.38 -0.39 -0.55 8.43 7.80 2vs5B1 GLY 207 HA2 -0.09 -0.01 0.34 -0.51 4.01 3.74 2vs5B1 GLY 207 HA3 -0.10 0.11 0.29 -0.51 4.01 3.80 2vs5B1 GLU 208 H -0.11 0.52 -0.09 -0.55 8.60 8.38 2vs5B1 GLU 208 HA -0.14 0.01 0.39 -0.75 4.29 3.80 2vs5B1 GLU 208 HB2 -0.17 0.08 0.12 -0.04 2.09 2.08 2vs5B1 GLU 208 HB3 -0.21 -0.04 0.02 -0.04 1.99 1.72 2vs5B1 GLU 208 HG2 -0.12 -0.04 0.02 -0.04 2.34 2.16 2vs5B1 GLU 208 HG3 -0.15 0.29 0.09 -0.04 2.34 2.54 2vs5B1 HIS 209 H -0.06 0.60 -0.17 -0.55 8.41 8.24 2vs5B1 HIS 209 HA -0.30 0.02 0.43 -0.75 4.63 4.03 2vs5B1 HIS 209 HB2 -0.29 0.14 0.10 -0.04 3.26 3.18 2vs5B1 HIS 209 HB3 -0.55 -0.07 -0.03 -0.04 3.20 2.50 2vs5B1 HIS 209 HD2 -0.19 0.23 -0.03 -0.04 6.97 6.94 2vs5B1 HIS 209 HE1 -1.86 0.00 -0.09 -0.04 7.75 5.76 2vs5B1 ILE 210 H -0.17 0.61 -0.17 -0.55 8.25 7.97 2vs5B1 ILE 210 HA -0.31 -0.12 0.43 -0.75 4.18 3.43 2vs5B1 ILE 210 HB -0.14 0.14 0.14 -0.04 1.89 2.00 2vs5B1 ILE 210 HG12 -0.17 -0.09 -0.05 -0.04 1.49 1.13 2vs5B1 ILE 210 HG13 -0.14 0.28 -0.00 -0.04 1.21 1.31 2vs5B1 ILE 210 HG23 -0.15 0.01 -0.20 -0.04 0.93 0.55 2vs5B1 ILE 210 HD13 -0.07 0.02 -0.18 -0.04 0.88 0.61 2vs5B1 VAL 211 H -0.16 0.51 -0.10 -0.55 8.24 7.94 2vs5B1 VAL 211 HA -0.14 0.01 0.33 -0.75 4.13 3.58 2vs5B1 VAL 211 HB -0.11 0.09 0.15 -0.04 2.12 2.21 2vs5B1 VAL 211 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 2vs5B1 VAL 211 HG23 -0.09 0.01 0.03 -0.04 0.95 0.86 2vs5B1 ALA 212 H -0.16 0.55 -0.08 -0.55 8.40 8.16 2vs5B1 ALA 212 HA 0.01 0.04 0.43 -0.75 4.34 4.06 2vs5B1 ALA 212 HB3 -0.06 -0.03 0.07 -0.04 1.41 1.35 2vs5B1 HIS 213 H -0.30 0.45 -0.11 -0.55 8.41 7.90 2vs5B1 HIS 213 HA 0.17 0.17 0.63 -0.75 4.63 4.84 2vs5B1 HIS 213 HB2 0.14 -0.01 -0.05 -0.04 3.26 3.30 2vs5B1 HIS 213 HB3 0.09 0.09 -0.28 -0.04 3.20 3.06 2vs5B1 HIS 213 HD2 -0.08 -0.04 -0.10 -0.04 6.97 6.71 2vs5B1 HIS 213 HE1 -0.04 -0.03 -0.11 -0.04 7.75 7.53 2vs5B1 ILE 214 H -0.76 0.44 0.19 -0.55 8.25 7.58 2vs5B1 ILE 214 HA -0.02 0.05 0.34 -0.75 4.18 3.80 2vs5B1 ILE 214 HB -0.34 -0.03 0.05 -0.04 1.89 1.53 2vs5B1 ILE 214 HG12 -1.09 0.01 -0.06 -0.04 1.49 0.31 2vs5B1 ILE 214 HG13 -1.04 0.12 -0.15 -0.04 1.21 0.10 2vs5B1 ILE 214 HG23 -0.14 0.00 -0.11 -0.04 0.93 0.64 2vs5B1 ILE 214 HD13 -0.61 -0.00 -0.13 -0.04 0.88 0.09 2vs5B1 GLN 215 H -0.28 0.56 -0.09 -0.55 8.47 8.11 2vs5B1 GLN 215 HA -0.16 0.01 0.38 -0.75 4.36 3.84 2vs5B1 GLN 215 HB2 -0.23 -0.07 0.04 -0.04 2.15 1.86 2vs5B1 GLN 215 HB3 -0.24 -0.05 -0.03 -0.04 2.02 1.66 2vs5B1 GLN 215 HG2 -0.62 0.18 -0.06 -0.04 2.40 1.86 2vs5B1 GLN 215 HG3 -1.18 0.03 -0.33 -0.04 2.39 0.87 2vs5B1 GLN 215 HE21 -0.09 -0.12 0.02 -0.04 6.97 6.73 2vs5B1 GLN 215 HE22 -0.22 0.51 0.14 -0.04 7.69 8.08 2vs5B1 HIS 216 H -0.14 0.39 -0.50 -0.55 8.41 7.62 2vs5B1 HIS 216 HA 0.00 0.14 0.76 -0.75 4.63 4.77 2vs5B1 HIS 216 HB2 0.05 0.11 0.02 -0.04 3.26 3.41 2vs5B1 HIS 216 HB3 0.03 -0.05 0.13 -0.04 3.20 3.26 2vs5B1 HIS 216 HD2 0.03 0.10 -0.07 -0.04 6.97 6.99 2vs5B1 HIS 216 HE1 -0.01 -0.05 -0.05 -0.04 7.75 7.59 2vs5B1 GLU 217 H 0.07 0.33 -0.17 -0.55 8.60 8.28 2vs5B1 GLU 217 HA 0.11 0.21 0.98 -0.75 4.29 4.83 2vs5B1 GLU 217 HB2 0.27 -0.04 -0.00 -0.04 2.09 2.28 2vs5B1 GLU 217 HB3 0.20 -0.05 -0.02 -0.04 1.99 2.08 2vs5B1 GLU 217 HG2 0.19 0.01 -0.17 -0.04 2.34 2.33 2vs5B1 GLU 217 HG3 0.23 0.28 -0.20 -0.04 2.34 2.62 2vs5B1 VAL 218 H 0.04 0.38 0.14 -0.55 8.24 8.26 2vs5B1 VAL 218 HA 0.04 0.21 0.93 -0.75 4.13 4.56 2vs5B1 VAL 218 HB 0.08 0.11 0.08 -0.04 2.12 2.34 2vs5B1 VAL 218 HG13 0.19 -0.02 -0.38 -0.04 0.97 0.71 2vs5B1 VAL 218 HG23 0.06 -0.01 -0.17 -0.04 0.95 0.79 2vs5B1 ASP 219 H -0.01 0.70 0.45 -0.55 8.40 8.98 2vs5B1 ASP 219 HA -0.23 0.14 0.80 -0.75 4.63 4.59 2vs5B1 ASP 219 HB2 -0.03 -0.00 0.17 -0.04 2.71 2.81 2vs5B1 ASP 219 HB3 -0.38 -0.03 0.09 -0.04 2.70 2.33 2vs5B1 PHE 220 H 0.04 0.33 0.33 -0.55 8.34 8.50 2vs5B1 PHE 220 HA -0.08 0.20 0.82 -0.75 4.62 4.80 2vs5B1 PHE 220 HB2 -0.11 -0.03 0.02 -0.04 3.15 2.99 2vs5B1 PHE 220 HB3 -0.16 0.01 0.01 -0.04 3.06 2.87 2vs5B1 PHE 220 HD2 -0.16 0.02 -0.17 -0.04 7.28 6.93 2vs5B1 PHE 220 HE2 -0.06 -0.03 -0.19 -0.04 7.38 7.06 2vs5B1 PHE 220 HZ 0.09 -0.00 -0.12 -0.04 7.32 7.25 2vs5B1 LEU 221 H -0.00 0.80 0.37 -0.55 8.37 8.98 2vs5B1 LEU 221 HA 0.14 0.24 0.99 -0.75 4.35 4.97 2vs5B1 LEU 221 HB2 0.02 0.01 -0.19 -0.04 1.64 1.44 2vs5B1 LEU 221 HB3 -0.03 -0.02 -0.08 -0.04 1.64 1.48 2vs5B1 LEU 221 HG -0.00 0.03 -0.42 -0.04 1.64 1.21 2vs5B1 LEU 221 HD13 0.12 0.01 -0.18 -0.04 0.93 0.84 2vs5B1 LEU 221 HD23 -0.07 -0.03 -0.16 -0.04 0.89 0.60 2vs5B1 PHE 222 H 0.26 0.57 0.31 -0.55 8.34 8.92 2vs5B1 PHE 222 HA -0.00 0.21 1.06 -0.75 4.62 5.14 2vs5B1 PHE 222 HB2 0.18 0.08 0.11 -0.04 3.15 3.48 2vs5B1 PHE 222 HB3 -0.01 0.00 -0.07 -0.04 3.06 2.94 2vs5B1 PHE 222 HD2 0.22 0.03 -0.23 -0.04 7.28 7.26 2vs5B1 PHE 222 HE2 0.10 -0.03 -0.30 -0.04 7.38 7.12 2vs5B1 PHE 222 HZ 0.06 0.24 -0.22 -0.04 7.32 7.36 2vs5B1 CYS 223 H -0.20 0.77 0.37 -0.55 8.50 8.88 2vs5B1 CYS 223 HA -0.09 0.09 0.98 -0.75 4.58 4.80 2vs5B1 CYS 223 HB2 -1.64 0.00 0.11 -0.04 2.97 1.40 2vs5B1 CYS 223 HB3 -0.35 -0.03 -0.02 -0.04 2.97 2.53 2vs5B1 MET 224 H -0.05 0.54 0.25 -0.55 8.47 8.67 2vs5B1 MET 224 HA -0.11 0.33 1.10 -0.75 4.52 5.08 2vs5B1 MET 224 HB2 0.05 0.00 0.00 -0.04 2.15 2.17 2vs5B1 MET 224 HB3 -0.03 0.08 0.14 -0.04 2.03 2.17 2vs5B1 MET 224 HG2 -0.07 0.02 -0.10 -0.04 2.63 2.44 2vs5B1 MET 224 HG3 -0.02 -0.13 -0.38 -0.04 2.56 1.99 2vs5B1 MET 224 HE3 -0.67 -0.01 -0.11 -0.04 2.10 1.27 2vs5B1 ASP 225 H -0.14 0.49 0.32 -0.55 8.40 8.52 2vs5B1 ASP 225 HA -0.12 -0.00 0.55 -0.75 4.63 4.30 2vs5B1 ASP 225 HB2 -0.21 0.09 0.14 -0.04 2.71 2.68 2vs5B1 ASP 225 HB3 -0.17 -0.12 -0.02 -0.04 2.70 2.35 2vs5B1 VAL 226 H -0.12 0.07 0.23 -0.55 8.24 7.86 2vs5B1 VAL 226 HA -0.75 0.24 0.65 -0.75 4.13 3.51 2vs5B1 VAL 226 HB -0.16 0.20 0.13 -0.04 2.12 2.24 2vs5B1 VAL 226 HG13 0.16 -0.05 0.01 -0.04 0.97 1.04 2vs5B1 VAL 226 HG23 -0.10 -0.01 -0.11 -0.04 0.95 0.69 2vs5B1 ASP 227 H -0.19 -0.03 -0.03 -0.55 8.40 7.60 2vs5B1 ASP 227 HA -0.64 0.17 0.50 -0.75 4.63 3.91 2vs5B1 ASP 227 HB2 -0.85 0.12 0.16 -0.04 2.71 2.09 2vs5B1 ASP 227 HB3 -0.96 -0.07 0.10 -0.04 2.70 1.73 2vs5B1 GLN 228 H 0.07 0.73 -0.20 -0.55 8.47 8.51 2vs5B1 GLN 228 HA 0.07 0.11 0.68 -0.75 4.36 4.47 2vs5B1 GLN 228 HB2 -0.03 0.02 -0.19 -0.04 2.15 1.91 2vs5B1 GLN 228 HB3 -0.00 -0.02 -0.11 -0.04 2.02 1.85 2vs5B1 GLN 228 HG2 -0.13 -0.21 -0.75 -0.04 2.40 1.27 2vs5B1 GLN 228 HG3 0.04 0.20 -0.36 -0.04 2.39 2.23 2vs5B1 GLN 228 HE21 -0.12 0.16 0.04 -0.04 6.97 7.01 2vs5B1 GLN 228 HE22 -0.04 0.46 0.03 -0.04 7.69 8.10 2vs5B1 VAL 229 H 0.07 0.57 0.22 -0.55 8.24 8.55 2vs5B1 VAL 229 HA 0.05 0.18 0.90 -0.75 4.13 4.50 2vs5B1 VAL 229 HB 0.12 -0.04 -0.05 -0.04 2.12 2.11 2vs5B1 VAL 229 HG13 0.12 0.07 -0.14 -0.04 0.97 0.99 2vs5B1 VAL 229 HG23 0.14 -0.02 -0.32 -0.04 0.95 0.72 2vs5B1 PHE 230 H 0.19 0.15 0.13 -0.55 8.34 8.27 2vs5B1 PHE 230 HA 0.05 0.14 0.75 -0.75 4.62 4.81 2vs5B1 PHE 230 HB2 0.10 -0.07 -0.07 -0.04 3.15 3.07 2vs5B1 PHE 230 HB3 0.10 0.12 -0.03 -0.04 3.06 3.21 2vs5B1 PHE 230 HD2 -0.12 0.08 -0.02 -0.04 7.28 7.18 2vs5B1 PHE 230 HE2 -1.03 -0.00 -0.05 -0.04 7.38 6.26 2vs5B1 PHE 230 HZ -0.84 -0.01 -0.07 -0.04 7.32 6.36 2vs5B1 GLN 231 H 0.06 0.47 -0.05 -0.55 8.47 8.39 2vs5B1 GLN 231 HA 0.02 0.14 0.76 -0.75 4.36 4.53 2vs5B1 GLN 231 HB2 0.03 0.06 -0.33 -0.04 2.15 1.87 2vs5B1 GLN 231 HB3 0.05 -0.03 -0.06 -0.04 2.02 1.94 2vs5B1 GLN 231 HG2 0.13 0.01 -0.26 -0.04 2.40 2.23 2vs5B1 GLN 231 HG3 0.21 -0.06 -0.20 -0.04 2.39 2.31 2vs5B1 GLN 231 HE21 0.11 -0.02 -0.12 -0.04 6.97 6.90 2vs5B1 GLN 231 HE22 0.18 -0.03 -0.13 -0.04 7.69 7.67 2vs5B1 ASP 232 H -0.15 0.37 0.23 -0.55 8.40 8.30 2vs5B1 ASP 232 HA -0.51 0.13 0.51 -0.75 4.63 4.00 2vs5B1 ASP 232 HB2 -0.08 0.15 -0.23 -0.04 2.71 2.51 2vs5B1 ASP 232 HB3 -0.05 -0.00 -0.09 -0.04 2.70 2.51 2vs5B1 LYS 233 H 0.07 0.08 0.11 -0.55 8.42 8.14 2vs5B1 LYS 233 HA 0.22 0.21 0.46 -0.75 4.32 4.45 2vs5B1 LYS 233 HB2 0.11 -0.06 0.14 -0.04 1.87 2.02 2vs5B1 LYS 233 HB3 0.12 -0.05 0.00 -0.04 1.79 1.82 2vs5B1 LYS 233 HG2 0.16 -0.02 0.11 -0.04 1.46 1.67 2vs5B1 LYS 233 HG3 0.11 -0.03 0.05 -0.04 1.46 1.55 2vs5B1 LYS 233 HD2 0.10 -0.04 0.02 -0.04 1.69 1.73 2vs5B1 LYS 233 HD3 0.21 0.10 0.09 -0.04 1.68 2.04 2vs5B1 LYS 233 HE2 0.10 -0.08 0.02 -0.04 2.99 2.98 2vs5B1 LYS 233 HE3 0.06 0.11 0.04 -0.04 2.99 3.17 2vs5B1 PHE 234 H 0.29 0.66 0.18 -0.55 8.34 8.92 2vs5B1 PHE 234 HA 0.23 0.05 0.70 -0.75 4.62 4.85 2vs5B1 PHE 234 HB2 0.45 0.14 -0.00 -0.04 3.15 3.70 2vs5B1 PHE 234 HB3 0.36 -0.05 0.18 -0.04 3.06 3.51 2vs5B1 PHE 234 HD2 0.16 0.01 -0.18 -0.04 7.28 7.24 2vs5B1 PHE 234 HE2 -0.30 0.10 -0.09 -0.04 7.38 7.04 2vs5B1 PHE 234 HZ -0.26 -0.02 -0.12 -0.04 7.32 6.88 2vs5B1 GLY 235 H 0.01 0.12 -0.08 -0.55 8.43 7.93 2vs5B1 GLY 235 HA2 -0.05 0.21 0.77 -0.51 4.01 4.42 2vs5B1 GLY 235 HA3 -0.03 -0.01 0.32 -0.51 4.01 3.79 2vs5B1 VAL 236 H -0.11 0.24 0.08 -0.55 8.24 7.90 2vs5B1 VAL 236 HA -0.35 0.13 0.30 -0.75 4.13 3.46 2vs5B1 VAL 236 HB -0.30 0.05 -0.01 -0.04 2.12 1.83 2vs5B1 VAL 236 HG13 -0.51 0.04 -0.05 -0.04 0.97 0.41 2vs5B1 VAL 236 HG23 0.04 -0.00 -0.23 -0.04 0.95 0.72 2vs5B1 GLU 237 H -0.21 -0.01 -0.55 -0.55 8.60 7.28 2vs5B1 GLU 237 HA -0.44 0.12 0.32 -0.75 4.29 3.54 2vs5B1 GLU 237 HB2 -0.11 0.03 -0.01 -0.04 2.09 1.97 2vs5B1 GLU 237 HB3 -0.25 -0.09 -0.06 -0.04 1.99 1.55 2vs5B1 GLU 237 HG2 -0.43 0.12 -0.43 -0.04 2.34 1.56 2vs5B1 GLU 237 HG3 -1.24 -0.02 -0.15 -0.04 2.34 0.88 2vs5B1 THR 238 H -0.25 0.39 -0.53 -0.55 8.28 7.34 2vs5B1 THR 238 HA -0.28 0.14 0.57 -0.75 4.39 4.07 2vs5B1 THR 238 HB -0.10 -0.04 -0.04 -0.04 4.32 4.10 2vs5B1 THR 238 HG23 -0.91 -0.04 -0.14 -0.04 1.22 0.09 2vs5B1 LEU 239 H -0.32 0.39 -0.31 -0.55 8.37 7.58 2vs5B1 LEU 239 HA -0.32 0.03 0.39 -0.75 4.35 3.69 2vs5B1 LEU 239 HB2 -0.72 0.11 0.03 -0.04 1.64 1.02 2vs5B1 LEU 239 HB3 -1.57 -0.03 -0.05 -0.04 1.64 -0.05 2vs5B1 LEU 239 HG -0.47 -0.09 -0.01 -0.04 1.64 1.03 2vs5B1 LEU 239 HD13 -1.21 0.01 -0.07 -0.04 0.93 -0.38 2vs5B1 LEU 239 HD23 -0.36 0.01 -0.16 -0.04 0.89 0.34 2vs5B1 GLY 240 H -0.29 0.25 0.10 -0.55 8.43 7.94 2vs5B1 GLY 240 HA2 0.00 0.09 0.30 -0.51 4.01 3.89 2vs5B1 GLY 240 HA3 -0.02 0.11 0.19 -0.51 4.01 3.78 2vs5B1 GLU 241 H 0.12 0.21 0.12 -0.55 8.60 8.49 2vs5B1 GLU 241 HA 0.15 0.02 0.52 -0.75 4.29 4.22 2vs5B1 GLU 241 HB2 0.11 0.05 0.18 -0.04 2.09 2.39 2vs5B1 GLU 241 HB3 0.10 -0.00 0.19 -0.04 1.99 2.24 2vs5B1 GLU 241 HG2 0.08 0.00 -0.04 -0.04 2.34 2.33 2vs5B1 GLU 241 HG3 0.07 -0.03 0.12 -0.04 2.34 2.46 2vs5B1 SER 242 H 0.09 0.15 0.01 -0.55 8.46 8.16 2vs5B1 SER 242 HA 0.11 0.29 0.86 -0.75 4.49 5.00 2vs5B1 SER 242 HB2 0.30 0.09 0.05 -0.04 3.95 4.35 2vs5B1 SER 242 HB3 0.16 0.04 -0.03 -0.04 3.93 4.07 2vs5B1 VAL 243 H 0.09 0.81 0.20 -0.55 8.24 8.79 2vs5B1 VAL 243 HA -0.02 0.35 1.06 -0.75 4.13 4.77 2vs5B1 VAL 243 HB 0.07 -0.15 -0.07 -0.04 2.12 1.93 2vs5B1 VAL 243 HG13 0.13 0.04 -0.24 -0.04 0.97 0.86 2vs5B1 VAL 243 HG23 -0.04 0.05 -0.39 -0.04 0.95 0.52 2vs5B1 ALA 244 H -0.17 0.59 0.40 -0.55 8.40 8.67 2vs5B1 ALA 244 HA -0.10 0.19 0.99 -0.75 4.34 4.66 2vs5B1 ALA 244 HB3 -1.20 0.00 0.03 -0.04 1.41 0.20 2vs5B1 GLN 245 H 0.16 0.25 0.25 -0.55 8.47 8.58 2vs5B1 GLN 245 HA 0.08 0.14 0.96 -0.75 4.36 4.78 2vs5B1 GLN 245 HB2 0.17 0.04 -0.05 -0.04 2.15 2.27 2vs5B1 GLN 245 HB3 0.22 0.16 0.25 -0.04 2.02 2.60 2vs5B1 GLN 245 HG2 0.20 -0.07 -0.12 -0.04 2.40 2.37 2vs5B1 GLN 245 HG3 0.27 0.00 -0.43 -0.04 2.39 2.20 2vs5B1 GLN 245 HE21 0.10 0.18 -0.28 -0.04 6.97 6.93 2vs5B1 GLN 245 HE22 0.18 0.43 -0.10 -0.04 7.69 8.15 2vs5B1 LEU 246 H 0.06 0.58 0.15 -0.55 8.37 8.61 2vs5B1 LEU 246 HA 0.15 0.08 0.56 -0.75 4.35 4.39 2vs5B1 LEU 246 HB2 -0.02 -0.02 0.07 -0.04 1.64 1.63 2vs5B1 LEU 246 HB3 0.16 0.01 -0.04 -0.04 1.64 1.73 2vs5B1 LEU 246 HG -0.10 0.07 -0.10 -0.04 1.64 1.46 2vs5B1 LEU 246 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 2vs5B1 LEU 246 HD23 -0.19 -0.01 -0.13 -0.04 0.89 0.53 2vs5B1 GLN 247 H 0.21 0.61 0.31 -0.55 8.47 9.06 2vs5B1 GLN 247 HA 0.31 0.04 0.48 -0.75 4.36 4.43 2vs5B1 GLN 247 HB2 0.22 0.23 -0.11 -0.04 2.15 2.45 2vs5B1 GLN 247 HB3 0.56 -0.15 0.01 -0.04 2.02 2.40 2vs5B1 GLN 247 HG2 -0.15 -0.03 0.01 -0.04 2.40 2.19 2vs5B1 GLN 247 HG3 0.22 0.06 -0.12 -0.04 2.39 2.52 2vs5B1 GLN 247 HE21 0.55 0.03 -0.00 -0.04 6.97 7.51 2vs5B1 GLN 247 HE22 0.09 0.02 -0.00 -0.04 7.69 7.76 2vs5B1 ALA 248 H 0.38 0.23 0.24 -0.55 8.40 8.70 2vs5B1 ALA 248 HA 0.25 0.08 0.38 -0.75 4.34 4.29 2vs5B1 ALA 248 HB3 -0.46 0.07 0.21 -0.04 1.41 1.19 2vs5B1 TRP 249 H 0.39 0.06 -0.13 -0.55 7.97 7.75 2vs5B1 TRP 249 HA -0.22 0.17 0.55 -0.75 4.62 4.37 2vs5B1 TRP 249 HB2 -0.08 -0.04 0.02 -0.04 3.23 3.09 2vs5B1 TRP 249 HB3 -0.58 0.06 0.07 -0.04 3.23 2.73 2vs5B1 TRP 249 HD1 -0.18 -0.06 0.04 -0.04 7.22 6.99 2vs5B1 TRP 249 HE1 -0.91 0.00 0.01 -0.04 10.20 9.26 2vs5B1 TRP 249 HE3 -0.33 0.01 0.04 -0.04 7.59 7.28 2vs5B1 TRP 249 HZ2 -0.27 -0.03 -0.10 -0.04 7.44 7.00 2vs5B1 TRP 249 HZ3 -0.17 0.04 -0.01 -0.04 7.13 6.95 2vs5B1 TRP 249 HH2 -0.13 0.10 -0.14 -0.04 7.19 6.99 2vs5B1 TRP 250 H 0.49 0.28 -0.36 -0.55 7.97 7.83 2vs5B1 TRP 250 HA 0.16 0.26 1.03 -0.75 4.62 5.30 2vs5B1 TRP 250 HB2 0.13 0.04 -0.00 -0.04 3.23 3.35 2vs5B1 TRP 250 HB3 0.07 0.00 0.09 -0.04 3.23 3.35 2vs5B1 TRP 250 HD1 0.18 -0.09 -0.15 -0.04 7.22 7.12 2vs5B1 TRP 250 HE1 -0.18 0.00 -0.07 -0.04 10.20 9.91 2vs5B1 TRP 250 HE3 0.19 -0.04 -0.08 -0.04 7.59 7.62 2vs5B1 TRP 250 HZ2 -0.13 -0.01 -0.02 -0.04 7.44 7.24 2vs5B1 TRP 250 HZ3 0.04 0.07 -0.13 -0.04 7.13 7.07 2vs5B1 TRP 250 HH2 -0.02 0.04 -0.01 -0.04 7.19 7.17 2vs5B1 TYR 251 H 0.51 0.28 -0.04 -0.55 8.29 8.48 2vs5B1 TYR 251 HA 0.33 0.05 0.33 -0.75 4.56 4.51 2vs5B1 TYR 251 HB2 0.27 -0.01 0.10 -0.04 3.06 3.37 2vs5B1 TYR 251 HB3 0.24 0.09 0.04 -0.04 2.98 3.31 2vs5B1 TYR 251 HD2 0.32 0.11 -0.03 -0.04 7.15 7.52 2vs5B1 TYR 251 HE2 0.32 0.02 -0.04 -0.04 6.85 7.11 2vs5B1 LYS 252 H -0.15 0.03 -0.47 -0.55 8.42 7.28 2vs5B1 LYS 252 HA 0.05 0.24 0.90 -0.75 4.32 4.75 2vs5B1 LYS 252 HB2 -0.24 -0.01 -0.04 -0.04 1.87 1.53 2vs5B1 LYS 252 HB3 -0.11 0.01 0.11 -0.04 1.79 1.76 2vs5B1 LYS 252 HG2 -0.66 0.04 -0.25 -0.04 1.46 0.55 2vs5B1 LYS 252 HG3 -1.07 -0.03 -0.09 -0.04 1.46 0.23 2vs5B1 LYS 252 HD2 -0.05 0.05 0.02 -0.04 1.69 1.67 2vs5B1 LYS 252 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.57 2vs5B1 LYS 252 HE2 -0.09 0.01 -0.00 -0.04 2.99 2.87 2vs5B1 LYS 252 HE3 -0.04 0.00 0.00 -0.04 2.99 2.91 2vs5B1 ALA 253 H 0.30 0.38 -0.20 -0.55 8.40 8.33 2vs5B1 ALA 253 HA 0.13 0.07 0.55 -0.75 4.34 4.34 2vs5B1 ALA 253 HB3 0.53 0.01 0.04 -0.04 1.41 1.95 2vs5B1 ASP 254 H 0.06 0.07 0.13 -0.55 8.40 8.12 2vs5B1 ASP 254 HA -0.10 0.23 0.54 -0.75 4.63 4.55 2vs5B1 ASP 254 HB2 -0.02 0.07 0.12 -0.04 2.71 2.84 2vs5B1 ASP 254 HB3 -0.05 -0.08 0.11 -0.04 2.70 2.64 2vs5B1 PRO 255 HA -2.53 0.02 0.26 -0.51 4.44 1.68 2vs5B1 PRO 255 HB2 -0.18 -0.00 -0.11 -0.04 2.28 1.94 2vs5B1 PRO 255 HB3 -0.15 0.08 -0.20 -0.04 2.02 1.70 2vs5B1 PRO 255 HG2 -0.11 0.10 0.04 -0.04 2.03 2.02 2vs5B1 PRO 255 HG3 -0.18 0.12 -0.09 -0.04 2.03 1.84 2vs5B1 PRO 255 HD2 -0.17 0.04 0.19 -0.04 3.68 3.70 2vs5B1 PRO 255 HD3 -0.17 0.27 0.24 -0.04 3.65 3.96 2vs5B1 ASN 256 H -0.20 0.10 -0.35 -0.55 8.53 7.54 2vs5B1 ASN 256 HA 0.05 0.00 0.42 -0.75 4.76 4.48 2vs5B1 ASN 256 HB2 -0.04 -0.02 -0.00 -0.04 2.88 2.77 2vs5B1 ASN 256 HB3 0.02 0.02 0.04 -0.04 2.79 2.83 2vs5B1 ASN 256 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 2vs5B1 ASN 256 HD22 -0.01 -0.00 0.00 -0.04 7.74 7.68 2vs5B1 ASP 257 H -0.21 0.51 -0.48 -0.55 8.40 7.67 2vs5B1 ASP 257 HA 0.09 0.20 0.86 -0.75 4.63 5.02 2vs5B1 ASP 257 HB2 0.14 0.05 0.04 -0.04 2.71 2.91 2vs5B1 ASP 257 HB3 0.26 -0.04 0.08 -0.04 2.70 2.96 2vs5B1 PHE 258 H -0.37 0.28 -0.20 -0.55 8.34 7.51 2vs5B1 PHE 258 HA -0.97 -0.04 0.32 -0.75 4.62 3.17 2vs5B1 PHE 258 HB2 -0.97 0.18 0.03 -0.04 3.15 2.35 2vs5B1 PHE 258 HB3 -1.21 -0.10 -0.11 -0.04 3.06 1.60 2vs5B1 PHE 258 HD2 -0.33 0.00 -0.18 -0.04 7.28 6.73 2vs5B1 PHE 258 HE2 0.13 0.06 -0.48 -0.04 7.38 7.05 2vs5B1 PHE 258 HZ 0.11 0.16 -0.16 -0.04 7.32 7.39 2vs5B1 THR 259 H -1.57 0.07 0.06 -0.55 8.28 6.29 2vs5B1 THR 259 HA -0.17 0.22 0.64 -0.75 4.39 4.33 2vs5B1 THR 259 HB 0.25 -0.05 0.15 -0.04 4.32 4.62 2vs5B1 THR 259 HG23 -0.24 0.02 0.03 -0.04 1.22 0.98 2vs5B1 TYR 260 H -0.13 0.46 -0.59 -0.55 8.29 7.47 2vs5B1 TYR 260 HA 0.16 0.00 0.45 -0.75 4.56 4.43 2vs5B1 TYR 260 HB2 -0.08 0.12 -0.13 -0.04 3.06 2.93 2vs5B1 TYR 260 HB3 -0.03 0.04 0.02 -0.04 2.98 2.97 2vs5B1 TYR 260 HD2 0.13 0.03 -0.07 -0.04 7.15 7.20 2vs5B1 TYR 260 HE2 0.16 0.11 0.07 -0.04 6.85 7.15 2vs5B1 GLU 261 H 0.10 0.21 0.06 -0.55 8.60 8.42 2vs5B1 GLU 261 HA -0.01 -0.03 0.50 -0.75 4.29 4.00 2vs5B1 GLU 261 HB2 -0.07 -0.12 0.01 -0.04 2.09 1.87 2vs5B1 GLU 261 HB3 -0.05 0.22 -0.23 -0.04 1.99 1.89 2vs5B1 GLU 261 HG2 -0.09 -0.10 -0.13 -0.04 2.34 1.98 2vs5B1 GLU 261 HG3 0.01 0.13 -0.31 -0.04 2.34 2.13 2vs5B1 ARG 262 H 0.00 0.08 0.14 -0.55 8.46 8.13 2vs5B1 ARG 262 HA 0.05 0.31 0.79 -0.75 4.34 4.74 2vs5B1 ARG 262 HB2 0.02 -0.06 0.03 -0.04 1.90 1.85 2vs5B1 ARG 262 HB3 -0.13 -0.01 0.09 -0.04 1.80 1.71 2vs5B1 ARG 262 HG2 -0.08 0.17 -0.16 -0.04 1.67 1.56 2vs5B1 ARG 262 HG3 -0.15 0.00 -0.03 -0.04 1.67 1.45 2vs5B1 ARG 262 HD2 -1.21 -0.09 -0.04 -0.04 3.22 1.84 2vs5B1 ARG 262 HD3 -0.28 0.11 -0.35 -0.04 3.22 2.66 2vs5B1 ARG 263 H 0.02 -0.02 -0.05 -0.55 8.46 7.85 2vs5B1 ARG 263 HA -0.07 0.15 0.65 -0.75 4.34 4.32 2vs5B1 ARG 263 HB2 -0.05 -0.07 0.11 -0.04 1.90 1.84 2vs5B1 ARG 263 HB3 -0.08 -0.03 0.01 -0.04 1.80 1.66 2vs5B1 ARG 263 HG2 -0.04 0.08 0.02 -0.04 1.67 1.70 2vs5B1 ARG 263 HG3 -0.03 -0.05 0.01 -0.04 1.67 1.57 2vs5B1 ARG 263 HD2 -0.05 0.05 -0.01 -0.04 3.22 3.16 2vs5B1 ARG 263 HD3 -0.05 0.06 0.01 -0.04 3.22 3.20 2vs5B1 LYS 264 H -0.35 0.22 0.16 -0.55 8.42 7.89 2vs5B1 LYS 264 HA -1.33 0.14 0.26 -0.75 4.32 2.63 2vs5B1 LYS 264 HB2 -0.31 -0.04 0.06 -0.04 1.87 1.54 2vs5B1 LYS 264 HB3 -0.39 0.05 0.02 -0.04 1.79 1.43 2vs5B1 LYS 264 HG2 -1.69 0.04 -0.01 -0.04 1.46 -0.24 2vs5B1 LYS 264 HG3 -0.43 0.01 0.08 -0.04 1.46 1.07 2vs5B1 LYS 264 HD2 -0.07 0.01 0.01 -0.04 1.69 1.59 2vs5B1 LYS 264 HD3 -0.15 -0.02 0.01 -0.04 1.68 1.48 2vs5B1 LYS 264 HE2 -0.22 0.01 -0.01 -0.04 2.99 2.74 2vs5B1 LYS 264 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 2vs5B1 GLU 265 H -0.16 -0.05 -0.50 -0.55 8.60 7.34 2vs5B1 GLU 265 HA -0.10 0.15 0.42 -0.75 4.29 4.02 2vs5B1 GLU 265 HB2 -0.08 -0.07 -0.06 -0.04 2.09 1.84 2vs5B1 GLU 265 HB3 -0.06 0.08 0.03 -0.04 1.99 2.00 2vs5B1 GLU 265 HG2 -0.06 0.05 -0.01 -0.04 2.34 2.28 2vs5B1 GLU 265 HG3 -0.08 0.05 -0.04 -0.04 2.34 2.24 2vs5B1 SER 266 H -0.08 0.46 -0.36 -0.55 8.46 7.92 2vs5B1 SER 266 HA -0.03 0.17 0.73 -0.75 4.49 4.61 2vs5B1 SER 266 HB2 -0.06 -0.01 -0.09 -0.04 3.95 3.75 2vs5B1 SER 266 HB3 -0.03 0.17 0.01 -0.04 3.93 4.03 2vs5B1 ALA 267 H 0.03 0.15 0.10 -0.55 8.40 8.14 2vs5B1 ALA 267 HA 0.02 0.20 0.38 -0.75 4.34 4.19 2vs5B1 ALA 267 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 2vs5B1 ALA 268 H -0.11 -0.08 -0.45 -0.55 8.40 7.21 2vs5B1 ALA 268 HA -0.12 0.22 0.55 -0.75 4.34 4.23 2vs5B1 ALA 268 HB3 -0.61 -0.04 -0.17 -0.04 1.41 0.54 2vs5B1 TYR 269 H 0.07 0.32 -0.56 -0.55 8.29 7.57 2vs5B1 TYR 269 HA -0.10 0.06 0.14 -0.75 4.56 3.91 2vs5B1 TYR 269 HB2 -0.07 0.12 -0.07 -0.04 3.06 2.99 2vs5B1 TYR 269 HB3 -0.07 0.06 -0.02 -0.04 2.98 2.91 2vs5B1 TYR 269 HD2 -0.07 -0.04 -0.39 -0.04 7.15 6.60 2vs5B1 TYR 269 HE2 -0.06 0.05 -0.11 -0.04 6.85 6.69 2vs5B1 ILE 270 H -0.36 0.49 0.13 -0.55 8.25 7.97 2vs5B1 ILE 270 HA -0.50 0.18 0.79 -0.75 4.18 3.90 2vs5B1 ILE 270 HB -0.36 -0.10 0.06 -0.04 1.89 1.46 2vs5B1 ILE 270 HG12 -0.36 0.03 -0.06 -0.04 1.49 1.07 2vs5B1 ILE 270 HG13 -0.31 0.18 -0.39 -0.04 1.21 0.65 2vs5B1 ILE 270 HG23 -0.36 0.03 -0.22 -0.04 0.93 0.34 2vs5B1 ILE 270 HD13 -0.84 -0.06 -0.19 -0.04 0.88 -0.26 2vs5B1 PRO 271 HA -0.30 -0.02 0.39 -0.51 4.44 4.00 2vs5B1 PRO 271 HB2 -0.08 0.04 -0.04 -0.04 2.28 2.15 2vs5B1 PRO 271 HB3 0.02 0.00 0.07 -0.04 2.02 2.07 2vs5B1 PRO 271 HG2 -0.11 0.04 0.01 -0.04 2.03 1.92 2vs5B1 PRO 271 HG3 -0.30 0.02 -0.02 -0.04 2.03 1.69 2vs5B1 PRO 271 HD2 -0.28 0.08 0.09 -0.04 3.68 3.52 2vs5B1 PRO 271 HD3 -0.60 0.25 0.04 -0.04 3.65 3.30 2vs5B1 PHE 272 H 0.08 0.04 0.18 -0.55 8.34 8.10 2vs5B1 PHE 272 HA 0.03 0.14 0.48 -0.75 4.62 4.52 2vs5B1 PHE 272 HB2 0.03 -0.06 0.16 -0.04 3.15 3.25 2vs5B1 PHE 272 HB3 0.01 0.01 0.05 -0.04 3.06 3.09 2vs5B1 PHE 272 HD2 0.04 0.03 0.12 -0.04 7.28 7.43 2vs5B1 PHE 272 HE2 0.04 0.03 0.04 -0.04 7.38 7.45 2vs5B1 PHE 272 HZ 0.04 -0.05 0.02 -0.04 7.32 7.29 2vs5B1 GLY 273 H 0.15 0.17 0.10 -0.55 8.43 8.31 2vs5B1 GLY 273 HA2 0.05 -0.07 0.32 -0.51 4.01 3.80 2vs5B1 GLY 273 HA3 0.07 0.14 0.69 -0.51 4.01 4.39 2vs5B1 GLU 274 H 0.03 0.52 -0.37 -0.55 8.60 8.23 2vs5B1 GLU 274 HA 0.03 0.12 0.78 -0.75 4.29 4.46 2vs5B1 GLU 274 HB2 -0.07 0.10 -0.05 -0.04 2.09 2.02 2vs5B1 GLU 274 HB3 -0.04 -0.07 0.01 -0.04 1.99 1.86 2vs5B1 GLU 274 HG2 -0.01 -0.01 -0.13 -0.04 2.34 2.15 2vs5B1 GLU 274 HG3 -0.03 0.04 -0.18 -0.04 2.34 2.13 2vs5B1 GLY 275 H 0.06 0.09 0.04 -0.55 8.43 8.08 2vs5B1 GLY 275 HA2 0.18 -0.03 0.34 -0.51 4.01 3.98 2vs5B1 GLY 275 HA3 0.47 0.23 0.78 -0.51 4.01 4.99 2vs5B1 ASP 276 H 0.27 0.11 0.14 -0.55 8.40 8.37 2vs5B1 ASP 276 HA 0.01 0.18 0.84 -0.75 4.63 4.91 2vs5B1 ASP 276 HB2 0.48 -0.03 0.15 -0.04 2.71 3.28 2vs5B1 ASP 276 HB3 0.40 -0.03 0.04 -0.04 2.70 3.06 2vs5B1 PHE 277 H 0.22 0.16 0.16 -0.55 8.34 8.33 2vs5B1 PHE 277 HA 0.24 0.27 0.67 -0.75 4.62 5.04 2vs5B1 PHE 277 HB2 -0.65 -0.04 -0.17 -0.04 3.15 2.26 2vs5B1 PHE 277 HB3 -0.15 -0.03 -0.02 -0.04 3.06 2.82 2vs5B1 PHE 277 HD2 0.33 0.01 -0.08 -0.04 7.28 7.50 2vs5B1 PHE 277 HE2 0.10 -0.02 -0.06 -0.04 7.38 7.36 2vs5B1 PHE 277 HZ 0.03 -0.04 -0.09 -0.04 7.32 7.18 2vs5B1 TYR 278 H -0.27 0.24 0.02 -0.55 8.29 7.73 2vs5B1 TYR 278 HA -0.35 0.18 0.87 -0.75 4.56 4.51 2vs5B1 TYR 278 HB2 -1.78 0.05 -0.04 -0.04 3.06 1.24 2vs5B1 TYR 278 HB3 -0.47 -0.06 0.10 -0.04 2.98 2.50 2vs5B1 TYR 278 HD2 -0.35 -0.03 -0.10 -0.04 7.15 6.63 2vs5B1 TYR 278 HE2 -0.10 -0.02 -0.17 -0.04 6.85 6.52 2vs5B1 TYR 279 H -0.21 0.20 0.05 -0.55 8.29 7.78 2vs5B1 TYR 279 HA 0.05 0.25 0.80 -0.75 4.56 4.91 2vs5B1 TYR 279 HB2 0.15 -0.03 -0.04 -0.04 3.06 3.10 2vs5B1 TYR 279 HB3 0.16 0.04 0.03 -0.04 2.98 3.16 2vs5B1 TYR 279 HD2 0.14 0.03 -0.19 -0.04 7.15 7.10 2vs5B1 TYR 279 HE2 0.14 0.04 -0.16 -0.04 6.85 6.83 2vs5B1 HIS 280 H 0.32 0.75 0.23 -0.55 8.41 9.17 2vs5B1 HIS 280 HA 0.03 0.06 0.70 -0.75 4.63 4.66 2vs5B1 HIS 280 HB2 0.20 -0.01 -0.10 -0.04 3.26 3.31 2vs5B1 HIS 280 HB3 0.15 0.08 0.03 -0.04 3.20 3.42 2vs5B1 HIS 280 HD2 0.23 0.15 0.00 -0.04 6.97 7.30 2vs5B1 HIS 280 HE1 -0.49 0.04 0.00 -0.04 7.75 7.26 2vs5B1 ALA 281 H 0.24 0.15 0.14 -0.55 8.40 8.39 2vs5B1 ALA 281 HA 0.22 0.21 0.41 -0.75 4.34 4.43 2vs5B1 ALA 281 HB3 0.11 0.00 0.03 -0.04 1.41 1.51 2vs5B1 ALA 282 H -0.48 0.02 -0.53 -0.55 8.40 6.86 2vs5B1 ALA 282 HA -0.19 0.04 0.49 -0.75 4.34 3.93 2vs5B1 ALA 282 HB3 -0.84 0.01 0.02 -0.04 1.41 0.56 2vs5B1 ILE 283 H 0.03 0.27 -0.37 -0.55 8.25 7.64 2vs5B1 ILE 283 HA 0.00 0.31 0.73 -0.75 4.18 4.47 2vs5B1 ILE 283 HB 0.12 -0.09 -0.02 -0.04 1.89 1.86 2vs5B1 ILE 283 HG12 -0.06 0.10 -0.01 -0.04 1.49 1.48 2vs5B1 ILE 283 HG13 -0.08 -0.18 -0.60 -0.04 1.21 0.30 2vs5B1 ILE 283 HG23 0.21 0.00 -0.27 -0.04 0.93 0.83 2vs5B1 ILE 283 HD13 0.14 -0.01 -0.12 -0.04 0.88 0.84 2vs5B1 PHE 284 H -0.09 0.51 0.29 -0.55 8.34 8.48 2vs5B1 PHE 284 HA 0.23 0.22 0.57 -0.75 4.62 4.88 2vs5B1 PHE 284 HB2 0.26 0.06 0.21 -0.04 3.15 3.64 2vs5B1 PHE 284 HB3 0.20 0.03 0.00 -0.04 3.06 3.25 2vs5B1 PHE 284 HD2 0.03 0.03 -0.22 -0.04 7.28 7.08 2vs5B1 PHE 284 HE2 -0.05 -0.00 -0.10 -0.04 7.38 7.19 2vs5B1 PHE 284 HZ -0.06 -0.06 -0.11 -0.04 7.32 7.06 2vs5B1 GLY 285 H 0.24 0.54 0.36 -0.55 8.43 9.02 2vs5B1 GLY 285 HA2 -0.08 0.07 0.55 -0.51 4.01 4.04 2vs5B1 GLY 285 HA3 -0.66 0.08 0.59 -0.51 4.01 3.51 2vs5B1 GLY 286 H -0.27 0.53 0.39 -0.55 8.43 8.54 2vs5B1 GLY 286 HA2 0.03 0.27 0.24 -0.51 4.01 4.04 2vs5B1 GLY 286 HA3 0.04 0.21 0.74 -0.51 4.01 4.49 2vs5B1 THR 287 H 0.04 0.37 0.41 -0.55 8.28 8.56 2vs5B1 THR 287 HA -0.21 0.34 0.74 -0.75 4.39 4.50 2vs5B1 THR 287 HB -0.17 0.08 0.21 -0.04 4.32 4.40 2vs5B1 THR 287 HG23 -0.19 0.05 0.16 -0.04 1.22 1.19 2vs5B1 PRO 288 HA -0.07 0.03 0.31 -0.51 4.44 4.19 2vs5B1 PRO 288 HB2 -0.12 0.04 0.08 -0.04 2.28 2.24 2vs5B1 PRO 288 HB3 -0.12 -0.05 -0.10 -0.04 2.02 1.71 2vs5B1 PRO 288 HG2 -0.10 0.39 -0.02 -0.04 2.03 2.26 2vs5B1 PRO 288 HG3 -0.07 -0.04 -0.21 -0.04 2.03 1.66 2vs5B1 PRO 288 HD2 -0.17 0.16 0.19 -0.04 3.68 3.81 2vs5B1 PRO 288 HD3 -0.19 0.22 -0.18 -0.04 3.65 3.45 2vs5B1 THR 289 H -0.08 0.21 -0.14 -0.55 8.28 7.73 2vs5B1 THR 289 HA -0.07 0.08 0.41 -0.75 4.39 4.06 2vs5B1 THR 289 HB -0.04 0.02 0.02 -0.04 4.32 4.28 2vs5B1 THR 289 HG23 -0.07 0.03 0.02 -0.04 1.22 1.16 2vs5B1 GLN 290 H -0.03 0.17 -0.27 -0.55 8.47 7.79 2vs5B1 GLN 290 HA 0.02 0.06 0.48 -0.75 4.36 4.16 2vs5B1 GLN 290 HB2 0.02 0.11 0.29 -0.04 2.15 2.52 2vs5B1 GLN 290 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 2vs5B1 GLN 290 HG2 0.02 -0.09 0.08 -0.04 2.40 2.36 2vs5B1 GLN 290 HG3 0.06 0.11 0.12 -0.04 2.39 2.64 2vs5B1 GLN 290 HE21 0.05 0.03 -0.02 -0.04 6.97 6.99 2vs5B1 GLN 290 HE22 0.03 -0.02 -0.01 -0.04 7.69 7.66 2vs5B1 VAL 291 H -0.01 0.62 -0.13 -0.55 8.24 8.17 2vs5B1 VAL 291 HA 0.01 0.02 0.28 -0.75 4.13 3.68 2vs5B1 VAL 291 HB -0.02 0.10 -0.04 -0.04 2.12 2.12 2vs5B1 VAL 291 HG13 0.12 -0.02 -0.21 -0.04 0.97 0.81 2vs5B1 VAL 291 HG23 0.02 0.06 -0.26 -0.04 0.95 0.73 2vs5B1 LEU 292 H -0.05 0.52 -0.36 -0.55 8.37 7.93 2vs5B1 LEU 292 HA -0.07 -0.03 0.38 -0.75 4.35 3.87 2vs5B1 LEU 292 HB2 -0.08 0.03 0.07 -0.04 1.64 1.61 2vs5B1 LEU 292 HB3 -0.06 0.19 0.15 -0.04 1.64 1.88 2vs5B1 LEU 292 HG -0.06 -0.01 -0.20 -0.04 1.64 1.33 2vs5B1 LEU 292 HD13 -0.08 -0.02 0.07 -0.04 0.93 0.86 2vs5B1 LEU 292 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.73 2vs5B1 ASN 293 H -0.05 0.48 -0.23 -0.55 8.53 8.19 2vs5B1 ASN 293 HA -0.04 -0.01 0.44 -0.75 4.76 4.40 2vs5B1 ASN 293 HB2 0.01 0.03 0.14 -0.04 2.88 3.02 2vs5B1 ASN 293 HB3 0.03 0.14 0.14 -0.04 2.79 3.06 2vs5B1 ASN 293 HD21 0.17 -0.01 -0.06 -0.04 7.03 7.09 2vs5B1 ASN 293 HD22 0.28 0.05 -0.09 -0.04 7.74 7.94 2vs5B1 ILE 294 H -0.21 0.57 -0.11 -0.55 8.25 7.95 2vs5B1 ILE 294 HA -1.54 0.03 0.36 -0.75 4.18 2.27 2vs5B1 ILE 294 HB -0.32 0.10 0.15 -0.04 1.89 1.78 2vs5B1 ILE 294 HG12 -0.79 -0.00 -0.02 -0.04 1.49 0.64 2vs5B1 ILE 294 HG13 -0.22 0.26 -0.01 -0.04 1.21 1.21 2vs5B1 ILE 294 HG23 -0.98 -0.03 -0.12 -0.04 0.93 -0.24 2vs5B1 ILE 294 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 2vs5B1 THR 295 H -0.18 0.74 -0.09 -0.55 8.28 8.20 2vs5B1 THR 295 HA -0.20 -0.06 0.38 -0.75 4.39 3.76 2vs5B1 THR 295 HB -0.07 0.15 0.14 -0.04 4.32 4.50 2vs5B1 THR 295 HG23 0.05 0.03 -0.01 -0.04 1.22 1.24 2vs5B1 GLN 296 H -0.09 0.71 -0.08 -0.55 8.47 8.46 2vs5B1 GLN 296 HA 0.01 -0.02 0.43 -0.75 4.36 4.02 2vs5B1 GLN 296 HB2 -0.01 -0.07 0.06 -0.04 2.15 2.09 2vs5B1 GLN 296 HB3 -0.04 0.05 0.13 -0.04 2.02 2.12 2vs5B1 GLN 296 HG2 -0.03 -0.03 -0.01 -0.04 2.40 2.29 2vs5B1 GLN 296 HG3 -0.04 0.18 0.25 -0.04 2.39 2.73 2vs5B1 GLN 296 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 2vs5B1 GLN 296 HE22 0.02 0.03 0.03 -0.04 7.69 7.72 2vs5B1 GLU 297 H -0.07 0.69 -0.12 -0.55 8.60 8.55 2vs5B1 GLU 297 HA 0.01 0.01 0.43 -0.75 4.29 3.98 2vs5B1 GLU 297 HB2 0.04 0.20 0.18 -0.04 2.09 2.46 2vs5B1 GLU 297 HB3 0.15 -0.05 -0.04 -0.04 1.99 2.00 2vs5B1 GLU 297 HG2 0.07 0.02 0.06 -0.04 2.34 2.46 2vs5B1 GLU 297 HG3 0.25 0.02 -0.00 -0.04 2.34 2.56 2vs5B1 CYS 298 H -0.15 0.65 -0.07 -0.55 8.50 8.38 2vs5B1 CYS 298 HA -0.05 0.01 0.37 -0.75 4.58 4.16 2vs5B1 CYS 298 HB2 -0.16 0.12 0.14 -0.04 2.97 3.04 2vs5B1 CYS 298 HB3 -0.11 -0.15 -0.01 -0.04 2.97 2.66 2vs5B1 PHE 299 H 0.05 0.71 -0.19 -0.55 8.34 8.35 2vs5B1 PHE 299 HA -0.18 -0.07 0.41 -0.75 4.62 4.02 2vs5B1 PHE 299 HB2 -0.11 0.10 -0.02 -0.04 3.15 3.08 2vs5B1 PHE 299 HB3 -0.10 0.13 0.04 -0.04 3.06 3.09 2vs5B1 PHE 299 HD2 -0.10 0.06 -0.05 -0.04 7.28 7.15 2vs5B1 PHE 299 HE2 -0.08 -0.01 -0.06 -0.04 7.38 7.19 2vs5B1 PHE 299 HZ -0.06 0.00 -0.02 -0.04 7.32 7.20 2vs5B1 LYS 300 H -0.02 0.62 -0.20 -0.55 8.42 8.26 2vs5B1 LYS 300 HA -0.15 -0.02 0.45 -0.75 4.32 3.85 2vs5B1 LYS 300 HB2 -0.04 0.20 0.21 -0.04 1.87 2.20 2vs5B1 LYS 300 HB3 -0.05 -0.06 0.02 -0.04 1.79 1.66 2vs5B1 LYS 300 HG2 -0.02 -0.08 0.05 -0.04 1.46 1.37 2vs5B1 LYS 300 HG3 0.01 0.14 0.08 -0.04 1.46 1.65 2vs5B1 LYS 300 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.57 2vs5B1 LYS 300 HD3 -0.00 0.02 -0.10 -0.04 1.68 1.56 2vs5B1 LYS 300 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2vs5B1 LYS 300 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2vs5B1 GLY 301 H -0.13 0.53 -0.22 -0.55 8.43 8.06 2vs5B1 GLY 301 HA2 -0.04 0.04 0.46 -0.51 4.01 3.96 2vs5B1 GLY 301 HA3 -0.02 0.08 0.28 -0.51 4.01 3.84 2vs5B1 ILE 302 H -0.54 0.61 -0.06 -0.55 8.25 7.71 2vs5B1 ILE 302 HA -0.44 -0.08 0.41 -0.75 4.18 3.32 2vs5B1 ILE 302 HB -0.60 0.17 0.19 -0.04 1.89 1.61 2vs5B1 ILE 302 HG12 -0.45 -0.15 -0.01 -0.04 1.49 0.83 2vs5B1 ILE 302 HG13 -0.83 0.27 0.08 -0.04 1.21 0.69 2vs5B1 ILE 302 HG23 -0.24 -0.03 -0.11 -0.04 0.93 0.50 2vs5B1 ILE 302 HD13 -0.05 -0.04 -0.05 -0.04 0.88 0.70 2vs5B1 LEU 303 H -0.51 0.68 -0.17 -0.55 8.37 7.83 2vs5B1 LEU 303 HA -0.31 -0.01 0.48 -0.75 4.35 3.76 2vs5B1 LEU 303 HB2 -0.30 0.16 0.17 -0.04 1.64 1.63 2vs5B1 LEU 303 HB3 -0.20 -0.03 0.00 -0.04 1.64 1.36 2vs5B1 LEU 303 HG -1.20 0.11 0.03 -0.04 1.64 0.53 2vs5B1 LEU 303 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.78 2vs5B1 LEU 303 HD23 -0.26 -0.03 -0.00 -0.04 0.89 0.56 2vs5B1 LYS 304 H -0.17 0.54 -0.13 -0.55 8.42 8.11 2vs5B1 LYS 304 HA -0.08 0.04 0.46 -0.75 4.32 3.98 2vs5B1 LYS 304 HB2 -0.07 0.12 0.17 -0.04 1.87 2.05 2vs5B1 LYS 304 HB3 -0.04 0.01 0.19 -0.04 1.79 1.90 2vs5B1 LYS 304 HG2 -0.04 -0.02 -0.09 -0.04 1.46 1.28 2vs5B1 LYS 304 HG3 -0.04 -0.02 0.06 -0.04 1.46 1.42 2vs5B1 LYS 304 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 2vs5B1 LYS 304 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.58 2vs5B1 LYS 304 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.89 2vs5B1 LYS 304 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2vs5B1 ASP 305 H -0.07 0.57 -0.10 -0.55 8.40 8.26 2vs5B1 ASP 305 HA -0.03 0.04 0.44 -0.75 4.63 4.33 2vs5B1 ASP 305 HB2 0.00 0.09 0.20 -0.04 2.71 2.96 2vs5B1 ASP 305 HB3 -0.01 0.37 0.03 -0.04 2.70 3.05 2vs5B1 LYS 306 H -0.11 0.38 -0.24 -0.55 8.42 7.90 2vs5B1 LYS 306 HA -0.06 -0.01 0.42 -0.75 4.32 3.92 2vs5B1 LYS 306 HB2 -0.12 0.15 0.22 -0.04 1.87 2.07 2vs5B1 LYS 306 HB3 -0.08 -0.05 0.04 -0.04 1.79 1.66 2vs5B1 LYS 306 HG2 -0.08 -0.08 0.04 -0.04 1.46 1.30 2vs5B1 LYS 306 HG3 -0.13 0.24 0.12 -0.04 1.46 1.65 2vs5B1 LYS 306 HD2 -0.16 0.02 -0.03 -0.04 1.69 1.48 2vs5B1 LYS 306 HD3 -0.08 -0.02 0.00 -0.04 1.68 1.54 2vs5B1 LYS 306 HE2 -0.12 -0.01 -0.06 -0.04 2.99 2.76 2vs5B1 LYS 306 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 2vs5B1 LYS 307 H -0.08 0.48 -0.21 -0.55 8.42 8.06 2vs5B1 LYS 307 HA -0.05 -0.01 0.45 -0.75 4.32 3.96 2vs5B1 LYS 307 HB2 -0.06 0.01 0.16 -0.04 1.87 1.93 2vs5B1 LYS 307 HB3 -0.05 0.18 0.20 -0.04 1.79 2.08 2vs5B1 LYS 307 HG2 -0.04 0.00 -0.07 -0.04 1.46 1.32 2vs5B1 LYS 307 HG3 -0.04 -0.05 0.07 -0.04 1.46 1.40 2vs5B1 LYS 307 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.59 2vs5B1 LYS 307 HD3 -0.04 0.02 0.01 -0.04 1.68 1.63 2vs5B1 LYS 307 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.90 2vs5B1 LYS 307 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 2vs5B1 ASN 308 H -0.05 0.41 -0.19 -0.55 8.53 8.16 2vs5B1 ASN 308 HA -0.04 0.12 0.69 -0.75 4.76 4.78 2vs5B1 ASN 308 HB2 -0.04 0.01 0.12 -0.04 2.88 2.93 2vs5B1 ASN 308 HB3 -0.04 -0.06 0.17 -0.04 2.79 2.82 2vs5B1 ASN 308 HD21 -0.03 -0.06 -0.02 -0.04 7.03 6.87 2vs5B1 ASN 308 HD22 -0.03 -0.00 -0.03 -0.04 7.74 7.63 2vs5B1 ASP 309 H -0.04 0.33 -0.64 -0.55 8.40 7.51 2vs5B1 ASP 309 HA -0.04 0.01 0.30 -0.75 4.63 4.14 2vs5B1 ASP 309 HB2 -0.03 0.17 -0.06 -0.04 2.71 2.75 2vs5B1 ASP 309 HB3 -0.03 -0.11 0.20 -0.04 2.70 2.72 2vs5B1 ILE 310 H -0.04 0.78 -0.03 -0.55 8.25 8.40 2vs5B1 ILE 310 HA -0.05 0.13 0.78 -0.75 4.18 4.29 2vs5B1 ILE 310 HB -0.04 0.17 -0.23 -0.04 1.89 1.74 2vs5B1 ILE 310 HG12 -0.06 -0.13 -0.29 -0.04 1.49 0.97 2vs5B1 ILE 310 HG13 -0.06 0.02 0.01 -0.04 1.21 1.15 2vs5B1 ILE 310 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.74 2vs5B1 ILE 310 HD13 -0.06 -0.01 -0.23 -0.04 0.88 0.54 2vs5B1 GLU 311 H -0.06 0.27 0.04 -0.55 8.60 8.31 2vs5B1 GLU 311 HA -0.02 0.10 0.77 -0.75 4.29 4.39 2vs5B1 GLU 311 HB2 -0.04 0.07 -0.18 -0.04 2.09 1.89 2vs5B1 GLU 311 HB3 -0.05 0.01 0.03 -0.04 1.99 1.94 2vs5B1 GLU 311 HG2 0.02 0.12 -0.20 -0.04 2.34 2.25 2vs5B1 GLU 311 HG3 0.03 -0.06 0.02 -0.04 2.34 2.29 2vs5B1 ALA 312 H -0.01 0.13 0.06 -0.55 8.40 8.03 2vs5B1 ALA 312 HA -0.16 0.06 0.42 -0.75 4.34 3.91 2vs5B1 ALA 312 HB3 -0.15 -0.00 0.06 -0.04 1.41 1.27 2vs5B1 GLN 313 H -0.31 0.14 0.18 -0.55 8.47 7.94 2vs5B1 GLN 313 HA -0.56 0.14 0.37 -0.75 4.36 3.56 2vs5B1 GLN 313 HB2 -0.47 0.02 0.16 -0.04 2.15 1.82 2vs5B1 GLN 313 HB3 -0.86 0.01 0.08 -0.04 2.02 1.21 2vs5B1 GLN 313 HG2 -2.39 0.00 -0.14 -0.04 2.40 -0.17 2vs5B1 GLN 313 HG3 -0.76 0.01 0.08 -0.04 2.39 1.67 2vs5B1 GLN 313 HE21 0.02 0.04 -0.00 -0.04 6.97 6.98 2vs5B1 GLN 313 HE22 -0.39 -0.01 0.00 -0.04 7.69 7.25 2vs5B1 TRP 314 H -0.28 0.05 -0.26 -0.55 7.97 6.92 2vs5B1 TRP 314 HA -0.13 0.28 0.87 -0.75 4.62 4.88 2vs5B1 TRP 314 HB2 0.05 -0.01 0.02 -0.04 3.23 3.24 2vs5B1 TRP 314 HB3 0.11 -0.03 0.14 -0.04 3.23 3.41 2vs5B1 TRP 314 HD1 0.01 0.31 -0.00 -0.04 7.22 7.50 2vs5B1 TRP 314 HE1 -0.05 0.05 -0.01 -0.04 10.20 10.15 2vs5B1 TRP 314 HE3 0.19 -0.05 0.07 -0.04 7.59 7.76 2vs5B1 TRP 314 HZ2 0.04 0.02 -0.02 -0.04 7.44 7.45 2vs5B1 TRP 314 HZ3 0.20 -0.02 0.01 -0.04 7.13 7.29 2vs5B1 TRP 314 HH2 0.08 0.01 -0.00 -0.04 7.19 7.23 2vs5B1 HIS 315 H -0.64 0.53 -0.50 -0.55 8.41 7.25 2vs5B1 HIS 315 HA 0.05 0.05 0.30 -0.75 4.63 4.28 2vs5B1 HIS 315 HB2 0.04 -0.05 0.06 -0.04 3.26 3.27 2vs5B1 HIS 315 HB3 -0.06 0.04 0.14 -0.04 3.20 3.28 2vs5B1 HIS 315 HD2 -0.19 -0.03 -0.02 -0.04 6.97 6.68 2vs5B1 HIS 315 HE1 0.35 0.04 0.03 -0.04 7.75 8.12 2vs5B1 ASP 316 H 0.20 0.18 0.16 -0.55 8.40 8.40 2vs5B1 ASP 316 HA 0.19 0.04 0.41 -0.75 4.63 4.51 2vs5B1 ASP 316 HB2 0.02 0.07 0.06 -0.04 2.71 2.81 2vs5B1 ASP 316 HB3 0.03 0.01 0.13 -0.04 2.70 2.83 2vs5B1 GLN 317 H 0.21 0.37 -0.15 -0.55 8.47 8.35 2vs5B1 GLN 317 HA 0.09 0.06 0.45 -0.75 4.36 4.20 2vs5B1 GLN 317 HB2 0.19 -0.06 0.13 -0.04 2.15 2.37 2vs5B1 GLN 317 HB3 0.27 0.17 0.12 -0.04 2.02 2.54 2vs5B1 GLN 317 HG2 0.03 0.05 -0.11 -0.04 2.40 2.33 2vs5B1 GLN 317 HG3 0.03 0.01 0.14 -0.04 2.39 2.53 2vs5B1 GLN 317 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 2vs5B1 GLN 317 HE22 0.14 0.05 -0.01 -0.04 7.69 7.82 2vs5B1 SER 318 H 0.16 0.33 -0.42 -0.55 8.46 7.98 2vs5B1 SER 318 HA 0.15 0.11 0.43 -0.75 4.49 4.42 2vs5B1 SER 318 HB2 -0.10 0.13 0.00 -0.04 3.95 3.95 2vs5B1 SER 318 HB3 -0.08 -0.00 -0.01 -0.04 3.93 3.79 2vs5B1 HIS 319 H 0.07 0.27 -0.17 -0.55 8.41 8.04 2vs5B1 HIS 319 HA -0.03 0.09 0.44 -0.75 4.63 4.38 2vs5B1 HIS 319 HB2 -0.04 0.05 0.14 -0.04 3.26 3.37 2vs5B1 HIS 319 HB3 -0.06 0.04 0.06 -0.04 3.20 3.20 2vs5B1 HIS 319 HD2 -0.01 0.05 -0.27 -0.04 6.97 6.69 2vs5B1 HIS 319 HE1 -0.06 0.04 -0.28 -0.04 7.75 7.41 2vs5B1 LEU 320 H 0.03 0.57 -0.15 -0.55 8.37 8.28 2vs5B1 LEU 320 HA -0.22 0.03 0.39 -0.75 4.35 3.81 2vs5B1 LEU 320 HB2 -0.18 0.03 0.10 -0.04 1.64 1.55 2vs5B1 LEU 320 HB3 -0.02 0.08 0.09 -0.04 1.64 1.76 2vs5B1 LEU 320 HG -0.11 -0.02 -0.16 -0.04 1.64 1.31 2vs5B1 LEU 320 HD13 -0.84 -0.00 0.00 -0.04 0.93 0.05 2vs5B1 LEU 320 HD23 0.00 0.00 -0.14 -0.04 0.89 0.71 2vs5B1 ASN 321 H 0.05 0.42 -0.32 -0.55 8.53 8.13 2vs5B1 ASN 321 HA 0.31 -0.00 0.50 -0.75 4.76 4.81 2vs5B1 ASN 321 HB2 0.11 0.09 0.22 -0.04 2.88 3.25 2vs5B1 ASN 321 HB3 0.06 0.01 0.02 -0.04 2.79 2.84 2vs5B1 ASN 321 HD21 -0.70 0.25 0.09 -0.04 7.03 6.63 2vs5B1 ASN 321 HD22 -0.08 0.25 0.02 -0.04 7.74 7.89 2vs5B1 LYS 322 H -0.03 0.37 -0.16 -0.55 8.42 8.04 2vs5B1 LYS 322 HA -0.15 0.06 0.40 -0.75 4.32 3.87 2vs5B1 LYS 322 HB2 -0.11 0.14 0.14 -0.04 1.87 1.99 2vs5B1 LYS 322 HB3 -0.03 0.04 0.22 -0.04 1.79 1.98 2vs5B1 LYS 322 HG2 -0.04 0.14 0.05 -0.04 1.46 1.57 2vs5B1 LYS 322 HG3 -0.06 -0.07 -0.19 -0.04 1.46 1.09 2vs5B1 LYS 322 HD2 -0.13 -0.14 0.04 -0.04 1.69 1.42 2vs5B1 LYS 322 HD3 -0.15 0.18 -0.20 -0.04 1.68 1.48 2vs5B1 LYS 322 HE2 -0.06 -0.11 -0.02 -0.04 2.99 2.76 2vs5B1 LYS 322 HE3 -0.09 -0.05 0.00 -0.04 2.99 2.81 2vs5B1 TYR 323 H 0.03 0.56 -0.14 -0.55 8.29 8.19 2vs5B1 TYR 323 HA -0.13 0.02 0.33 -0.75 4.56 4.03 2vs5B1 TYR 323 HB2 -0.22 -0.03 0.07 -0.04 3.06 2.85 2vs5B1 TYR 323 HB3 -0.44 0.09 0.16 -0.04 2.98 2.75 2vs5B1 TYR 323 HD2 -0.56 0.00 -0.17 -0.04 7.15 6.38 2vs5B1 TYR 323 HE2 -0.11 0.03 -0.12 -0.04 6.85 6.61 2vs5B1 PHE 324 H 0.06 0.55 -0.11 -0.55 8.34 8.29 2vs5B1 PHE 324 HA -0.10 0.28 0.37 -0.75 4.62 4.42 2vs5B1 PHE 324 HB2 0.05 0.04 0.10 -0.04 3.15 3.30 2vs5B1 PHE 324 HB3 -0.16 -0.07 0.01 -0.04 3.06 2.80 2vs5B1 PHE 324 HD2 -0.13 0.15 -0.03 -0.04 7.28 7.22 2vs5B1 PHE 324 HE2 -0.02 -0.03 -0.04 -0.04 7.38 7.25 2vs5B1 PHE 324 HZ -0.01 0.05 -0.04 -0.04 7.32 7.28 2vs5B1 LEU 325 H 0.03 0.37 -0.55 -0.55 8.37 7.67 2vs5B1 LEU 325 HA 0.02 -0.06 0.49 -0.75 4.35 4.05 2vs5B1 LEU 325 HB2 -0.08 -0.01 0.11 -0.04 1.64 1.63 2vs5B1 LEU 325 HB3 -0.11 0.24 0.18 -0.04 1.64 1.91 2vs5B1 LEU 325 HG -0.10 0.03 -0.25 -0.04 1.64 1.28 2vs5B1 LEU 325 HD13 -0.02 -0.04 0.05 -0.04 0.93 0.88 2vs5B1 LEU 325 HD23 -0.17 0.00 -0.05 -0.04 0.89 0.64 2vs5B1 LEU 326 H -0.17 0.40 -0.12 -0.55 8.37 7.93 2vs5B1 LEU 326 HA -0.16 0.06 0.57 -0.75 4.35 4.07 2vs5B1 LEU 326 HB2 -0.27 0.07 0.07 -0.04 1.64 1.47 2vs5B1 LEU 326 HB3 -0.17 -0.07 0.06 -0.04 1.64 1.42 2vs5B1 LEU 326 HG -0.13 0.12 0.03 -0.04 1.64 1.62 2vs5B1 LEU 326 HD13 -0.10 -0.02 -0.03 -0.04 0.93 0.74 2vs5B1 LEU 326 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.69 2vs5B1 ASN 327 H -0.30 0.39 -0.32 -0.55 8.53 7.75 2vs5B1 ASN 327 HA -0.21 0.09 0.74 -0.75 4.76 4.63 2vs5B1 ASN 327 HB2 -0.87 0.01 0.08 -0.04 2.88 2.06 2vs5B1 ASN 327 HB3 -0.21 -0.05 0.02 -0.04 2.79 2.51 2vs5B1 ASN 327 HD21 -0.56 -0.07 -0.11 -0.04 7.03 6.25 2vs5B1 ASN 327 HD22 -1.29 0.40 0.06 -0.04 7.74 6.87 2vs5B1 LYS 328 H -0.29 0.10 -0.15 -0.55 8.42 7.53 2vs5B1 LYS 328 HA -0.30 0.23 0.37 -0.75 4.32 3.86 2vs5B1 LYS 328 HB2 -0.71 -0.04 0.00 -0.04 1.87 1.08 2vs5B1 LYS 328 HB3 -2.02 -0.01 0.02 -0.04 1.79 -0.26 2vs5B1 LYS 328 HG2 -0.48 -0.01 0.00 -0.04 1.46 0.93 2vs5B1 LYS 328 HG3 -0.96 -0.07 0.01 -0.04 1.46 0.40 2vs5B1 LYS 328 HD2 -1.52 -0.12 0.04 -0.04 1.69 0.06 2vs5B1 LYS 328 HD3 -0.49 0.24 -0.00 -0.04 1.68 1.39 2vs5B1 LYS 328 HE2 -0.29 0.04 0.03 -0.04 2.99 2.73 2vs5B1 LYS 328 HE3 -0.38 -0.12 0.01 -0.04 2.99 2.47 2vs5B1 PRO 329 HA 0.09 0.03 0.48 -0.51 4.44 4.53 2vs5B1 PRO 329 HB2 -0.16 0.13 0.04 -0.04 2.28 2.24 2vs5B1 PRO 329 HB3 -0.77 -0.01 -0.03 -0.04 2.02 1.17 2vs5B1 PRO 329 HG2 0.33 -0.02 -0.05 -0.04 2.03 2.25 2vs5B1 PRO 329 HG3 -0.50 -0.05 -0.00 -0.04 2.03 1.43 2vs5B1 PRO 329 HD2 0.07 0.04 0.20 -0.04 3.68 3.95 2vs5B1 PRO 329 HD3 -0.23 0.16 0.18 -0.04 3.65 3.72 2vs5B1 THR 330 H 0.11 0.22 0.33 -0.55 8.28 8.40 2vs5B1 THR 330 HA 0.26 0.17 0.65 -0.75 4.39 4.70 2vs5B1 THR 330 HB 0.13 0.02 0.20 -0.04 4.32 4.63 2vs5B1 THR 330 HG23 0.12 0.02 0.07 -0.04 1.22 1.39 2vs5B1 LYS 331 H 0.06 0.30 -0.00 -0.55 8.42 8.22 2vs5B1 LYS 331 HA -0.00 0.23 0.61 -0.75 4.32 4.41 2vs5B1 LYS 331 HB2 0.02 0.07 -0.13 -0.04 1.87 1.79 2vs5B1 LYS 331 HB3 -0.01 -0.10 -0.15 -0.04 1.79 1.49 2vs5B1 LYS 331 HG2 -0.07 -0.09 -0.37 -0.04 1.46 0.89 2vs5B1 LYS 331 HG3 -0.04 0.04 0.00 -0.04 1.46 1.42 2vs5B1 LYS 331 HD2 -0.10 0.06 -0.52 -0.04 1.69 1.09 2vs5B1 LYS 331 HD3 -0.13 -0.02 -0.11 -0.04 1.68 1.37 2vs5B1 LYS 331 HE2 0.17 -0.10 -0.02 -0.04 2.99 3.00 2vs5B1 LYS 331 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 2vs5B1 ILE 332 H -0.08 0.66 0.27 -0.55 8.25 8.56 2vs5B1 ILE 332 HA -0.07 0.23 1.04 -0.75 4.18 4.62 2vs5B1 ILE 332 HB -0.14 -0.01 -0.04 -0.04 1.89 1.66 2vs5B1 ILE 332 HG12 0.03 -0.01 -0.15 -0.04 1.49 1.31 2vs5B1 ILE 332 HG13 0.05 -0.03 -0.56 -0.04 1.21 0.64 2vs5B1 ILE 332 HG23 -0.11 -0.00 -0.26 -0.04 0.93 0.52 2vs5B1 ILE 332 HD13 0.10 -0.01 -0.18 -0.04 0.88 0.75 2vs5B1 LEU 333 H -0.08 0.66 0.37 -0.55 8.37 8.78 2vs5B1 LEU 333 HA -0.30 0.12 0.88 -0.75 4.35 4.29 2vs5B1 LEU 333 HB2 -0.10 -0.06 0.10 -0.04 1.64 1.54 2vs5B1 LEU 333 HB3 -0.51 -0.01 0.07 -0.04 1.64 1.15 2vs5B1 LEU 333 HG -0.09 0.07 -0.11 -0.04 1.64 1.47 2vs5B1 LEU 333 HD13 -0.21 -0.00 -0.13 -0.04 0.93 0.54 2vs5B1 LEU 333 HD23 -0.52 0.02 -0.15 -0.04 0.89 0.19 2vs5B1 SER 334 H -0.32 0.49 0.25 -0.55 8.46 8.34 2vs5B1 SER 334 HA -0.73 0.14 0.43 -0.75 4.49 3.57 2vs5B1 SER 334 HB2 -3.11 0.04 0.13 -0.04 3.95 0.96 2vs5B1 SER 334 HB3 -1.87 0.21 -0.01 -0.04 3.93 2.22 2vs5B1 PRO 335 HA 0.07 0.20 0.35 -0.51 4.44 4.55 2vs5B1 PRO 335 HB2 -0.10 0.02 -0.04 -0.04 2.28 2.12 2vs5B1 PRO 335 HB3 0.28 -0.01 0.06 -0.04 2.02 2.30 2vs5B1 PRO 335 HG2 -1.03 0.05 0.01 -0.04 2.03 1.02 2vs5B1 PRO 335 HG3 -0.07 0.09 -0.13 -0.04 2.03 1.88 2vs5B1 PRO 335 HD2 -1.18 0.12 0.15 -0.04 3.68 2.73 2vs5B1 PRO 335 HD3 -0.61 0.17 0.18 -0.04 3.65 3.34 2vs5B1 GLU 336 H -0.40 0.10 -0.51 -0.55 8.60 7.24 2vs5B1 GLU 336 HA -0.23 0.06 0.37 -0.75 4.29 3.74 2vs5B1 GLU 336 HB2 -0.31 0.01 0.04 -0.04 2.09 1.80 2vs5B1 GLU 336 HB3 -0.28 0.27 0.09 -0.04 1.99 2.04 2vs5B1 GLU 336 HG2 -0.20 -0.07 0.02 -0.04 2.34 2.04 2vs5B1 GLU 336 HG3 -0.25 -0.01 0.04 -0.04 2.34 2.08 2vs5B1 TYR 337 H 0.03 0.55 -0.37 -0.55 8.29 7.95 2vs5B1 TYR 337 HA -0.06 0.02 0.67 -0.75 4.56 4.44 2vs5B1 TYR 337 HB2 -0.15 0.17 -0.00 -0.04 3.06 3.05 2vs5B1 TYR 337 HB3 -0.15 0.01 0.03 -0.04 2.98 2.82 2vs5B1 TYR 337 HD2 -0.90 0.02 0.02 -0.04 7.15 6.24 2vs5B1 TYR 337 HE2 -0.39 -0.01 -0.09 -0.04 6.85 6.31 2vs5B1 CYS 338 H 0.19 0.37 -0.50 -0.55 8.50 8.02 2vs5B1 CYS 338 HA 0.28 0.12 0.38 -0.75 4.58 4.61 2vs5B1 CYS 338 HB2 0.25 0.06 -0.40 -0.04 2.97 2.83 2vs5B1 CYS 338 HB3 0.40 -0.03 0.08 -0.04 2.97 3.37 2vs5B1 TRP 339 H 0.30 0.62 0.25 -0.55 7.97 8.59 2vs5B1 TRP 339 HA -0.17 0.05 0.70 -0.75 4.62 4.44 2vs5B1 TRP 339 HB2 -0.21 0.10 0.10 -0.04 3.23 3.17 2vs5B1 TRP 339 HB3 -0.31 0.00 0.11 -0.04 3.23 2.98 2vs5B1 TRP 339 HD1 -1.44 -0.05 -0.22 -0.04 7.22 5.47 2vs5B1 TRP 339 HE1 -0.45 0.44 0.06 -0.04 10.20 10.21 2vs5B1 TRP 339 HE3 -0.22 0.05 -0.07 -0.04 7.59 7.32 2vs5B1 TRP 339 HZ2 -0.24 0.04 -0.33 -0.04 7.44 6.87 2vs5B1 TRP 339 HZ3 -0.08 0.02 0.00 -0.04 7.13 7.03 2vs5B1 TRP 339 HH2 -0.10 -0.00 -0.08 -0.04 7.19 6.97 2vs5B1 ASP 340 H -2.01 0.20 0.20 -0.55 8.40 6.24 2vs5B1 ASP 340 HA -0.85 0.16 0.99 -0.75 4.63 4.19 2vs5B1 ASP 340 HB2 -3.24 0.05 0.10 -0.04 2.71 -0.43 2vs5B1 ASP 340 HB3 -1.79 -0.02 0.23 -0.04 2.70 1.08 2vs5B1 TYR 341 H -0.18 0.29 0.11 -0.55 8.29 7.96 2vs5B1 TYR 341 HA -0.06 0.23 0.46 -0.75 4.56 4.44 2vs5B1 TYR 341 HB2 -0.11 0.04 0.07 -0.04 3.06 3.02 2vs5B1 TYR 341 HB3 -0.07 0.02 0.06 -0.04 2.98 2.95 2vs5B1 TYR 341 HD2 0.11 0.04 -0.00 -0.04 7.15 7.25 2vs5B1 TYR 341 HE2 0.09 0.02 -0.06 -0.04 6.85 6.86 2vs5B1 HIS 342 H -0.21 0.01 -0.53 -0.55 8.41 7.15 2vs5B1 HIS 342 HA -0.01 0.11 0.43 -0.75 4.63 4.41 2vs5B1 HIS 342 HB2 0.05 -0.06 -0.00 -0.04 3.26 3.21 2vs5B1 HIS 342 HB3 0.21 0.03 0.00 -0.04 3.20 3.40 2vs5B1 HIS 342 HD2 0.07 -0.00 0.01 -0.04 6.97 7.01 2vs5B1 HIS 342 HE1 0.12 0.11 -0.05 -0.04 7.75 7.89 2vs5B1 ILE 343 H -0.73 0.43 -0.22 -0.55 8.25 7.18 2vs5B1 ILE 343 HA -0.68 0.06 0.48 -0.75 4.18 3.29 2vs5B1 ILE 343 HB -1.05 0.14 0.06 -0.04 1.89 0.99 2vs5B1 ILE 343 HG12 -3.15 -0.01 -0.01 -0.04 1.49 -1.72 2vs5B1 ILE 343 HG13 -2.10 -0.07 0.05 -0.04 1.21 -0.96 2vs5B1 ILE 343 HG23 -0.35 -0.02 -0.08 -0.04 0.93 0.44 2vs5B1 ILE 343 HD13 -1.93 -0.02 -0.12 -0.04 0.88 -1.23 2vs5B1 GLY 344 H -0.07 0.16 -0.22 -0.55 8.43 7.76 2vs5B1 GLY 344 HA2 0.10 0.08 0.23 -0.51 4.01 3.90 2vs5B1 GLY 344 HA3 0.07 0.12 0.80 -0.51 4.01 4.49 2vs5B1 LEU 345 H 0.10 0.15 -0.06 -0.55 8.37 8.01 2vs5B1 LEU 345 HA -0.03 0.13 0.68 -0.75 4.35 4.38 2vs5B1 LEU 345 HB2 0.19 -0.01 -0.23 -0.04 1.64 1.55 2vs5B1 LEU 345 HB3 0.05 -0.04 0.14 -0.04 1.64 1.75 2vs5B1 LEU 345 HG -0.11 0.11 -0.03 -0.04 1.64 1.58 2vs5B1 LEU 345 HD13 -0.34 -0.01 0.00 -0.04 0.93 0.54 2vs5B1 LEU 345 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 2vs5B1 PRO 346 HA -0.01 0.11 0.50 -0.51 4.44 4.53 2vs5B1 PRO 346 HB2 0.03 -0.06 0.05 -0.04 2.28 2.26 2vs5B1 PRO 346 HB3 0.05 0.09 0.07 -0.04 2.02 2.19 2vs5B1 PRO 346 HG2 -0.11 -0.09 -0.06 -0.04 2.03 1.72 2vs5B1 PRO 346 HG3 0.23 0.10 -0.04 -0.04 2.03 2.27 2vs5B1 PRO 346 HD2 -0.18 0.14 -0.03 -0.04 3.68 3.57 2vs5B1 PRO 346 HD3 0.24 0.16 -0.22 -0.04 3.65 3.79 2vs5B1 ALA 347 H -0.02 0.13 0.13 -0.55 8.40 8.09 2vs5B1 ALA 347 HA -0.06 0.16 0.29 -0.75 4.34 3.97 2vs5B1 ALA 347 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 2vs5B1 ASP 348 H -0.02 0.01 -0.34 -0.55 8.40 7.51 2vs5B1 ASP 348 HA -0.10 0.10 0.35 -0.75 4.63 4.23 2vs5B1 ASP 348 HB2 0.16 -0.03 -0.05 -0.04 2.71 2.75 2vs5B1 ASP 348 HB3 0.16 -0.02 -0.06 -0.04 2.70 2.74 2vs5B1 ILE 349 H -0.21 0.44 -0.44 -0.55 8.25 7.49 2vs5B1 ILE 349 HA -0.20 -0.01 0.67 -0.75 4.18 3.88 2vs5B1 ILE 349 HB -0.70 0.13 0.07 -0.04 1.89 1.35 2vs5B1 ILE 349 HG12 -0.67 -0.04 -0.12 -0.04 1.49 0.62 2vs5B1 ILE 349 HG13 -2.78 0.03 -0.09 -0.04 1.21 -1.67 2vs5B1 ILE 349 HG23 -0.96 -0.03 -0.18 -0.04 0.93 -0.28 2vs5B1 ILE 349 HD13 -0.50 0.01 -0.28 -0.04 0.88 0.06 2vs5B1 LYS 350 H -0.03 0.16 0.06 -0.55 8.42 8.05 2vs5B1 LYS 350 HA -0.08 0.20 0.51 -0.75 4.32 4.20 2vs5B1 LYS 350 HB2 -0.00 -0.10 0.08 -0.04 1.87 1.80 2vs5B1 LYS 350 HB3 -0.03 -0.01 -0.01 -0.04 1.79 1.70 2vs5B1 LYS 350 HG2 -0.01 0.07 -0.05 -0.04 1.46 1.43 2vs5B1 LYS 350 HG3 -0.02 0.03 0.00 -0.04 1.46 1.43 2vs5B1 LYS 350 HD2 -0.05 -0.07 -0.01 -0.04 1.69 1.52 2vs5B1 LYS 350 HD3 -0.06 0.08 -0.18 -0.04 1.68 1.47 2vs5B1 LYS 350 HE2 -0.08 0.00 -0.00 -0.04 2.99 2.87 2vs5B1 LYS 350 HE3 -0.06 -0.05 -0.00 -0.04 2.99 2.83 2vs5B1 LEU 351 H -0.09 0.08 -0.04 -0.55 8.37 7.77 2vs5B1 LEU 351 HA -0.06 0.17 0.64 -0.75 4.35 4.35 2vs5B1 LEU 351 HB2 -0.03 0.09 -0.14 -0.04 1.64 1.52 2vs5B1 LEU 351 HB3 -0.04 -0.12 0.06 -0.04 1.64 1.50 2vs5B1 LEU 351 HG -0.05 0.03 -0.35 -0.04 1.64 1.23 2vs5B1 LEU 351 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 2vs5B1 LEU 351 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 2vs5B1 VAL 352 H -0.07 0.19 -0.01 -0.55 8.24 7.81 2vs5B1 VAL 352 HA -0.16 0.16 0.69 -0.75 4.13 4.06 2vs5B1 VAL 352 HB 0.06 0.02 0.04 -0.04 2.12 2.19 2vs5B1 VAL 352 HG13 0.08 0.00 -0.24 -0.04 0.97 0.76 2vs5B1 VAL 352 HG23 -0.27 0.00 -0.07 -0.04 0.95 0.57 2vs5B1 LYS 353 H -0.18 0.66 0.34 -0.55 8.42 8.70 2vs5B1 LYS 353 HA -0.05 0.07 0.69 -0.75 4.32 4.27 2vs5B1 LYS 353 HB2 -0.28 -0.00 0.06 -0.04 1.87 1.60 2vs5B1 LYS 353 HB3 0.09 0.05 -0.13 -0.04 1.79 1.76 2vs5B1 LYS 353 HG2 -0.48 0.07 -0.02 -0.04 1.46 0.98 2vs5B1 LYS 353 HG3 -0.23 -0.03 -0.24 -0.04 1.46 0.92 2vs5B1 LYS 353 HD2 -0.53 0.14 -0.02 -0.04 1.69 1.25 2vs5B1 LYS 353 HD3 -1.96 -0.09 -0.23 -0.04 1.68 -0.65 2vs5B1 LYS 353 HE2 -0.46 -0.15 -0.03 -0.04 2.99 2.31 2vs5B1 LYS 353 HE3 -0.58 -0.05 -0.07 -0.04 2.99 2.24 2vs5B1 MET 354 H 0.05 0.25 0.10 -0.55 8.47 8.32 2vs5B1 MET 354 HA 0.03 0.22 0.77 -0.75 4.52 4.79 2vs5B1 MET 354 HB2 -0.07 0.03 -0.17 -0.04 2.15 1.90 2vs5B1 MET 354 HB3 0.14 0.30 -0.11 -0.04 2.03 2.31 2vs5B1 MET 354 HG2 0.00 -0.10 -0.31 -0.04 2.63 2.18 2vs5B1 MET 354 HG3 -0.19 0.07 -0.22 -0.04 2.56 2.18 2vs5B1 MET 354 HE3 -1.33 -0.01 -0.31 -0.04 2.10 0.41 2vs5B1 SER 355 H 0.12 0.66 0.27 -0.55 8.46 8.96 2vs5B1 SER 355 HA 0.27 0.26 1.09 -0.75 4.49 5.36 2vs5B1 SER 355 HB2 0.33 -0.01 0.12 -0.04 3.95 4.35 2vs5B1 SER 355 HB3 0.32 -0.08 -0.12 -0.04 3.93 4.01 2vs5B1 TRP 356 H 0.45 0.48 0.30 -0.55 7.97 8.64 2vs5B1 TRP 356 HA 0.05 0.05 0.53 -0.75 4.62 4.50 2vs5B1 TRP 356 HB2 0.09 -0.14 0.15 -0.04 3.23 3.29 2vs5B1 TRP 356 HB3 0.10 0.17 0.11 -0.04 3.23 3.57 2vs5B1 TRP 356 HD1 0.06 -0.01 -0.38 -0.04 7.22 6.85 2vs5B1 TRP 356 HE1 0.15 0.36 -0.06 -0.04 10.20 10.61 2vs5B1 TRP 356 HE3 0.12 0.14 0.03 -0.04 7.59 7.84 2vs5B1 TRP 356 HZ2 -0.08 -0.16 0.08 -0.04 7.44 7.24 2vs5B1 TRP 356 HZ3 0.07 0.03 0.01 -0.04 7.13 7.20 2vs5B1 TRP 356 HH2 0.12 -0.04 0.02 -0.04 7.19 7.25 2vs5B1 GLN 357 H 0.14 0.50 0.31 -0.55 8.47 8.88 2vs5B1 GLN 357 HA 0.19 0.04 0.50 -0.75 4.36 4.34 2vs5B1 GLN 357 HB2 -0.07 0.08 -0.01 -0.04 2.15 2.11 2vs5B1 GLN 357 HB3 0.28 -0.00 -0.03 -0.04 2.02 2.23 2vs5B1 GLN 357 HG2 0.13 -0.05 -0.35 -0.04 2.40 2.09 2vs5B1 GLN 357 HG3 0.08 -0.09 -0.25 -0.04 2.39 2.10 2vs5B1 GLN 357 HE21 0.19 -0.03 -0.01 -0.04 6.97 7.08 2vs5B1 GLN 357 HE22 0.26 0.06 -0.07 -0.04 7.69 7.90 2vs5B1 THR 358 H 0.19 -0.00 0.02 -0.55 8.28 7.94 2vs5B1 THR 358 HA 0.27 -0.04 0.11 -0.75 4.39 3.98 2vs5B1 THR 358 HB 0.13 -0.01 0.05 -0.04 4.32 4.44 2vs5B1 THR 358 HG23 0.10 -0.03 0.06 -0.04 1.22 1.31