============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 18 1.000 45.470 -2.539 43.403 -99.200 -91.000 TYR 23 0.840 55.687 -3.221 46.245 -99.200 -91.000 TYR 31 0.840 57.628 -0.677 35.532 -99.200 -91.000 TYR 37 0.840 54.454 3.744 22.971 -99.200 -91.000 TRP 52 1.040 60.242 0.291 43.906 -99.200 -91.000 TRP6 52 1.020 59.783 -2.025 43.860 -99.200 -91.000 HIS 60 0.900 58.158 7.676 22.509 -99.200 -91.000 TYR 72 0.840 62.436 13.721 2.143 -99.200 -91.000 TRP 78 1.040 55.817 -4.494 0.443 -99.200 -91.000 TRP6 78 1.020 56.202 -5.843 -1.453 -99.200 -91.000 TYR 85 0.840 49.831 5.070 13.551 -99.200 -91.000 PHE 94 1.000 58.787 4.854 3.284 -99.200 -91.000 TYR 100 0.840 59.247 12.193 -8.930 -99.200 -91.000 HIS 107 0.900 67.898 4.645 5.241 -99.200 -91.000 TRP 114 1.040 66.158 3.794 18.277 -99.200 -91.000 TRP6 114 1.020 66.385 1.556 18.975 -99.200 -91.000 TYR 120 0.840 59.680 9.344 6.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxvA1 THR 1106 HA -0.02 -0.01 0.18 -0.75 4.39 3.79 3kxvA1 THR 1106 HB -0.02 0.00 -0.01 -0.04 4.32 4.25 3kxvA1 THR 1106 HG23 -0.01 0.00 0.04 -0.04 1.22 1.21 3kxvA1 GLY 1107 H -0.03 0.18 0.09 -0.55 8.43 8.12 3kxvA1 GLY 1107 HA2 -0.05 0.09 0.17 -0.51 4.01 3.71 3kxvA1 GLY 1107 HA3 -0.06 -0.05 0.16 -0.51 4.01 3.55 3kxvA1 LYS 1108 H -0.05 0.02 -0.01 -0.55 8.42 7.83 3kxvA1 LYS 1108 HA -0.09 0.17 0.59 -0.75 4.32 4.24 3kxvA1 LYS 1108 HB2 -0.03 -0.06 0.00 -0.04 1.87 1.75 3kxvA1 LYS 1108 HB3 -0.02 0.08 0.03 -0.04 1.79 1.85 3kxvA1 LYS 1108 HG2 -0.03 0.01 -0.04 -0.04 1.46 1.36 3kxvA1 LYS 1108 HG3 -0.03 -0.06 -0.09 -0.04 1.46 1.24 3kxvA1 LYS 1108 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 3kxvA1 LYS 1108 HD3 -0.01 -0.01 -0.12 -0.04 1.68 1.50 3kxvA1 LYS 1108 HE2 -0.01 0.00 -0.06 -0.04 2.99 2.88 3kxvA1 LYS 1108 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 3kxvA1 CYS 1109 H -0.11 0.50 0.24 -0.55 8.50 8.59 3kxvA1 CYS 1109 HA -0.14 0.23 0.82 -0.75 4.58 4.75 3kxvA1 CYS 1109 HB2 -0.79 -0.02 -0.10 -0.04 2.97 2.02 3kxvA1 CYS 1109 HB3 -0.81 0.07 -0.12 -0.04 2.97 2.07 3kxvA1 GLY 1110 H 0.10 0.11 0.05 -0.55 8.43 8.14 3kxvA1 GLY 1110 HA2 0.19 0.24 0.63 -0.51 4.01 4.57 3kxvA1 GLY 1110 HA3 0.16 0.02 0.35 -0.51 4.01 4.03 3kxvA1 PRO 1111 HA 0.32 0.10 0.38 -0.51 4.44 4.73 3kxvA1 PRO 1111 HB2 0.04 0.01 -0.02 -0.04 2.28 2.27 3kxvA1 PRO 1111 HB3 0.04 -0.00 0.03 -0.04 2.02 2.05 3kxvA1 PRO 1111 HG2 0.05 -0.04 0.06 -0.04 2.03 2.06 3kxvA1 PRO 1111 HG3 0.09 0.07 0.06 -0.04 2.03 2.21 3kxvA1 PRO 1111 HD2 0.12 0.03 0.18 -0.04 3.68 3.97 3kxvA1 PRO 1111 HD3 0.14 0.26 0.23 -0.04 3.65 4.24 3kxvA1 PRO 1112 HA -0.95 0.09 0.35 -0.51 4.44 3.42 3kxvA1 PRO 1112 HB2 -0.53 0.02 -0.12 -0.04 2.28 1.61 3kxvA1 PRO 1112 HB3 -1.28 0.00 0.00 -0.04 2.02 0.70 3kxvA1 PRO 1112 HG2 -0.47 -0.03 -0.00 -0.04 2.03 1.49 3kxvA1 PRO 1112 HG3 -1.10 0.03 -0.01 -0.04 2.03 0.90 3kxvA1 PRO 1112 HD2 -0.12 0.05 0.14 -0.04 3.68 3.71 3kxvA1 PRO 1112 HD3 0.05 0.13 0.17 -0.04 3.65 3.95 3kxvA1 PRO 1113 HA -0.04 0.10 0.41 -0.51 4.44 4.40 3kxvA1 PRO 1113 HB2 -0.04 0.12 -0.04 -0.04 2.28 2.28 3kxvA1 PRO 1113 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 3kxvA1 PRO 1113 HG2 -0.05 0.01 0.03 -0.04 2.03 1.98 3kxvA1 PRO 1113 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 3kxvA1 PRO 1113 HD2 -0.48 0.03 0.12 -0.04 3.68 3.32 3kxvA1 PRO 1113 HD3 -0.28 0.12 0.16 -0.04 3.65 3.60 3kxvA1 PRO 1114 HA 0.03 0.05 0.58 -0.51 4.44 4.59 3kxvA1 PRO 1114 HB2 -0.03 -0.04 -0.04 -0.04 2.28 2.13 3kxvA1 PRO 1114 HB3 -0.02 0.02 0.11 -0.04 2.02 2.08 3kxvA1 PRO 1114 HG2 -0.02 -0.02 0.07 -0.04 2.03 2.02 3kxvA1 PRO 1114 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 3kxvA1 PRO 1114 HD2 -0.02 0.04 0.20 -0.04 3.68 3.86 3kxvA1 PRO 1114 HD3 -0.03 0.21 0.21 -0.04 3.65 4.00 3kxvA1 ILE 1115 H -0.00 0.22 0.11 -0.55 8.25 8.02 3kxvA1 ILE 1115 HA -0.10 0.18 0.76 -0.75 4.18 4.27 3kxvA1 ILE 1115 HB -0.19 -0.01 0.05 -0.04 1.89 1.69 3kxvA1 ILE 1115 HG12 -0.18 -0.04 -0.17 -0.04 1.49 1.06 3kxvA1 ILE 1115 HG13 -0.15 -0.04 -0.36 -0.04 1.21 0.62 3kxvA1 ILE 1115 HG23 -0.38 0.06 -0.22 -0.04 0.93 0.35 3kxvA1 ILE 1115 HD13 -0.41 -0.01 -0.23 -0.04 0.88 0.19 3kxvA1 ASP 1116 H -0.08 0.14 0.10 -0.55 8.40 8.01 3kxvA1 ASP 1116 HA -0.09 0.02 0.49 -0.75 4.63 4.30 3kxvA1 ASP 1116 HB2 -0.06 0.01 0.14 -0.04 2.71 2.76 3kxvA1 ASP 1116 HB3 -0.08 0.02 -0.01 -0.04 2.70 2.58 3kxvA1 ASN 1117 H -0.17 0.12 0.23 -0.55 8.53 8.16 3kxvA1 ASN 1117 HA -0.35 -0.01 0.37 -0.75 4.76 4.01 3kxvA1 ASN 1117 HB2 -0.55 0.24 -0.19 -0.04 2.88 2.34 3kxvA1 ASN 1117 HB3 -1.43 -0.08 0.18 -0.04 2.79 1.42 3kxvA1 ASN 1117 HD21 -0.05 -0.00 -0.06 -0.04 7.03 6.88 3kxvA1 ASN 1117 HD22 -0.30 0.11 -0.19 -0.04 7.74 7.33 3kxvA1 GLY 1118 H -0.13 0.41 -0.20 -0.55 8.43 7.96 3kxvA1 GLY 1118 HA2 -0.08 0.09 0.78 -0.51 4.01 4.29 3kxvA1 GLY 1118 HA3 -0.06 0.03 0.16 -0.51 4.01 3.63 3kxvA1 ASP 1119 H 0.04 0.68 0.35 -0.55 8.40 8.92 3kxvA1 ASP 1119 HA 0.02 0.09 0.77 -0.75 4.63 4.76 3kxvA1 ASP 1119 HB2 -0.02 -0.05 -0.03 -0.04 2.71 2.57 3kxvA1 ASP 1119 HB3 -0.04 0.20 0.04 -0.04 2.70 2.86 3kxvA1 ILE 1120 H -0.16 0.12 0.16 -0.55 8.25 7.83 3kxvA1 ILE 1120 HA -0.43 0.28 0.94 -0.75 4.18 4.21 3kxvA1 ILE 1120 HB -0.40 -0.11 0.18 -0.04 1.89 1.52 3kxvA1 ILE 1120 HG12 -0.22 -0.03 0.10 -0.04 1.49 1.30 3kxvA1 ILE 1120 HG13 -0.16 0.11 -0.05 -0.04 1.21 1.07 3kxvA1 ILE 1120 HG23 -1.00 0.01 -0.11 -0.04 0.93 -0.21 3kxvA1 ILE 1120 HD13 -0.23 -0.02 -0.07 -0.04 0.88 0.52 3kxvA1 THR 1121 H -0.17 0.39 0.30 -0.55 8.28 8.25 3kxvA1 THR 1121 HA -0.05 0.16 0.61 -0.75 4.39 4.36 3kxvA1 THR 1121 HB -0.03 -0.03 0.12 -0.04 4.32 4.34 3kxvA1 THR 1121 HG23 -0.04 0.03 -0.18 -0.04 1.22 0.99 3kxvA1 SER 1122 H -0.08 0.10 -0.16 -0.55 8.46 7.76 3kxvA1 SER 1122 HA 0.04 0.19 0.86 -0.75 4.49 4.82 3kxvA1 SER 1122 HB2 0.06 0.02 0.09 -0.04 3.95 4.08 3kxvA1 SER 1122 HB3 0.01 0.00 -0.05 -0.04 3.93 3.85 3kxvA1 PHE 1123 H 0.18 0.09 0.11 -0.55 8.34 8.17 3kxvA1 PHE 1123 HA -0.02 0.16 0.59 -0.75 4.62 4.60 3kxvA1 PHE 1123 HB2 -0.01 -0.04 0.09 -0.04 3.15 3.15 3kxvA1 PHE 1123 HB3 -0.01 -0.04 0.08 -0.04 3.06 3.06 3kxvA1 PHE 1123 HD2 -0.01 -0.03 -0.05 -0.04 7.28 7.15 3kxvA1 PHE 1123 HE2 -0.01 -0.04 0.00 -0.04 7.38 7.29 3kxvA1 PHE 1123 HZ -0.00 -0.04 0.00 -0.04 7.32 7.23 3kxvA1 PRO 1124 HA 0.00 0.01 0.37 -0.51 4.44 4.31 3kxvA1 PRO 1124 HB2 -0.31 -0.02 0.02 -0.04 2.28 1.93 3kxvA1 PRO 1124 HB3 -0.12 0.08 0.07 -0.04 2.02 2.01 3kxvA1 PRO 1124 HG2 -0.27 0.01 0.08 -0.04 2.03 1.81 3kxvA1 PRO 1124 HG3 -0.19 0.06 0.08 -0.04 2.03 1.94 3kxvA1 PRO 1124 HD2 -1.04 0.04 0.21 -0.04 3.68 2.84 3kxvA1 PRO 1124 HD3 -0.23 0.25 0.31 -0.04 3.65 3.94 3kxvA1 LEU 1125 H 0.18 0.13 0.16 -0.55 8.37 8.30 3kxvA1 LEU 1125 HA -0.07 0.15 0.80 -0.75 4.35 4.48 3kxvA1 LEU 1125 HB2 -0.88 0.05 -0.02 -0.04 1.64 0.76 3kxvA1 LEU 1125 HB3 -0.26 -0.07 0.13 -0.04 1.64 1.40 3kxvA1 LEU 1125 HG -0.08 0.08 -0.01 -0.04 1.64 1.58 3kxvA1 LEU 1125 HD13 -0.25 -0.01 0.03 -0.04 0.93 0.65 3kxvA1 LEU 1125 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 3kxvA1 SER 1126 H -0.05 0.11 0.14 -0.55 8.46 8.11 3kxvA1 SER 1126 HA 0.04 0.13 0.44 -0.75 4.49 4.35 3kxvA1 SER 1126 HB2 0.02 0.01 0.10 -0.04 3.95 4.03 3kxvA1 SER 1126 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 3kxvA1 VAL 1127 H -0.13 0.11 -0.14 -0.55 8.24 7.54 3kxvA1 VAL 1127 HA 0.14 0.39 0.71 -0.75 4.13 4.61 3kxvA1 VAL 1127 HB 0.02 0.05 -0.22 -0.04 2.12 1.93 3kxvA1 VAL 1127 HG13 -0.04 -0.04 -0.12 -0.04 0.97 0.73 3kxvA1 VAL 1127 HG23 0.01 0.01 -0.11 -0.04 0.95 0.82 3kxvA1 TYR 1128 H 0.19 0.64 0.25 -0.55 8.29 8.82 3kxvA1 TYR 1128 HA 0.03 0.10 0.91 -0.75 4.56 4.85 3kxvA1 TYR 1128 HB2 -0.12 -0.01 -0.03 -0.04 3.06 2.85 3kxvA1 TYR 1128 HB3 -0.02 0.03 -0.07 -0.04 2.98 2.89 3kxvA1 TYR 1128 HD2 0.26 0.05 -0.32 -0.04 7.15 7.10 3kxvA1 TYR 1128 HE2 0.14 0.09 -0.14 -0.04 6.85 6.91 3kxvA1 ALA 1129 H 0.05 0.11 0.12 -0.55 8.40 8.13 3kxvA1 ALA 1129 HA -0.02 0.09 0.53 -0.75 4.34 4.18 3kxvA1 ALA 1129 HB3 0.00 0.01 0.08 -0.04 1.41 1.47 3kxvA1 PRO 1130 HA -0.13 0.09 0.42 -0.51 4.44 4.32 3kxvA1 PRO 1130 HB2 -0.04 -0.02 0.02 -0.04 2.28 2.20 3kxvA1 PRO 1130 HB3 -0.06 -0.09 0.15 -0.04 2.02 1.98 3kxvA1 PRO 1130 HG2 -0.04 0.11 0.13 -0.04 2.03 2.19 3kxvA1 PRO 1130 HG3 -0.06 0.07 -0.02 -0.04 2.03 1.98 3kxvA1 PRO 1130 HD2 -0.03 0.03 0.17 -0.04 3.68 3.81 3kxvA1 PRO 1130 HD3 -0.05 0.07 0.04 -0.04 3.65 3.66 3kxvA1 ALA 1131 H -0.08 0.90 0.40 -0.55 8.40 9.07 3kxvA1 ALA 1131 HA -0.01 -0.00 0.40 -0.75 4.34 3.96 3kxvA1 ALA 1131 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 3kxvA1 SER 1132 H -0.02 0.47 -0.36 -0.55 8.46 8.00 3kxvA1 SER 1132 HA 0.10 0.03 0.54 -0.75 4.49 4.41 3kxvA1 SER 1132 HB2 0.11 -0.01 0.00 -0.04 3.95 4.01 3kxvA1 SER 1132 HB3 0.35 -0.01 0.04 -0.04 3.93 4.27 3kxvA1 SER 1133 H 0.18 0.22 0.25 -0.55 8.46 8.56 3kxvA1 SER 1133 HA 0.40 0.20 0.88 -0.75 4.49 5.22 3kxvA1 SER 1133 HB2 0.12 0.14 0.07 -0.04 3.95 4.24 3kxvA1 SER 1133 HB3 0.12 0.01 -0.19 -0.04 3.93 3.83 3kxvA1 VAL 1134 H 0.01 0.51 0.32 -0.55 8.24 8.53 3kxvA1 VAL 1134 HA -0.05 0.13 0.67 -0.75 4.13 4.12 3kxvA1 VAL 1134 HB -0.29 -0.08 0.15 -0.04 2.12 1.85 3kxvA1 VAL 1134 HG13 -0.11 0.00 -0.17 -0.04 0.97 0.66 3kxvA1 VAL 1134 HG23 -0.74 0.01 -0.12 -0.04 0.95 0.06 3kxvA1 GLU 1135 H -0.17 0.12 0.22 -0.55 8.60 8.22 3kxvA1 GLU 1135 HA -0.06 0.36 1.10 -0.75 4.29 4.94 3kxvA1 GLU 1135 HB2 -0.05 -0.07 0.01 -0.04 2.09 1.94 3kxvA1 GLU 1135 HB3 -0.01 0.10 -0.03 -0.04 1.99 2.01 3kxvA1 GLU 1135 HG2 0.01 0.03 -0.21 -0.04 2.34 2.12 3kxvA1 GLU 1135 HG3 -0.01 -0.09 -0.46 -0.04 2.34 1.74 3kxvA1 TYR 1136 H 0.12 0.63 0.32 -0.55 8.29 8.82 3kxvA1 TYR 1136 HA -0.08 0.23 0.98 -0.75 4.56 4.93 3kxvA1 TYR 1136 HB2 -0.06 0.02 0.06 -0.04 3.06 3.04 3kxvA1 TYR 1136 HB3 -0.07 -0.01 -0.12 -0.04 2.98 2.73 3kxvA1 TYR 1136 HD2 -0.10 0.07 -0.20 -0.04 7.15 6.87 3kxvA1 TYR 1136 HE2 -0.19 -0.01 -0.13 -0.04 6.85 6.49 3kxvA1 GLN 1137 H 0.05 0.73 0.35 -0.55 8.47 9.05 3kxvA1 GLN 1137 HA 0.03 0.11 0.47 -0.75 4.36 4.21 3kxvA1 GLN 1137 HB2 0.00 0.03 0.12 -0.04 2.15 2.26 3kxvA1 GLN 1137 HB3 0.00 0.01 0.02 -0.04 2.02 2.00 3kxvA1 GLN 1137 HG2 -0.01 0.03 -0.07 -0.04 2.40 2.31 3kxvA1 GLN 1137 HG3 -0.01 -0.02 -0.19 -0.04 2.39 2.13 3kxvA1 GLN 1137 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 3kxvA1 GLN 1137 HE22 -0.01 -0.03 -0.12 -0.04 7.69 7.49 3kxvA1 CYS 1138 H 0.00 0.13 0.09 -0.55 8.50 8.18 3kxvA1 CYS 1138 HA -0.06 0.14 0.88 -0.75 4.58 4.78 3kxvA1 CYS 1138 HB2 0.01 0.06 -0.06 -0.04 2.97 2.94 3kxvA1 CYS 1138 HB3 0.00 0.05 -0.04 -0.04 2.97 2.94 3kxvA1 ALA 1139 H -0.18 0.75 0.29 -0.55 8.40 8.71 3kxvA1 ALA 1139 HA -0.04 0.04 0.41 -0.75 4.34 3.99 3kxvA1 ALA 1139 HB3 -0.20 -0.02 0.06 -0.04 1.41 1.21 3kxvA1 ASN 1140 H 0.02 0.08 0.14 -0.55 8.53 8.21 3kxvA1 ASN 1140 HA 0.02 0.17 0.04 -0.75 4.76 4.23 3kxvA1 ASN 1140 HB2 0.00 0.04 0.03 -0.04 2.88 2.90 3kxvA1 ASN 1140 HB3 0.00 0.01 0.13 -0.04 2.79 2.90 3kxvA1 ASN 1140 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.93 3kxvA1 ASN 1140 HD22 -0.01 0.04 -0.07 -0.04 7.74 7.65 3kxvA1 LEU 1141 H 0.09 0.02 -0.04 -0.55 8.37 7.88 3kxvA1 LEU 1141 HA -0.01 0.16 0.65 -0.75 4.35 4.39 3kxvA1 LEU 1141 HB2 -0.06 -0.01 -0.02 -0.04 1.64 1.50 3kxvA1 LEU 1141 HB3 -0.08 -0.02 0.04 -0.04 1.64 1.54 3kxvA1 LEU 1141 HG -0.03 -0.05 -0.03 -0.04 1.64 1.49 3kxvA1 LEU 1141 HD13 -0.05 -0.00 -0.09 -0.04 0.93 0.74 3kxvA1 LEU 1141 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.74 3kxvA1 TYR 1142 H 0.23 0.58 -0.23 -0.55 8.29 8.31 3kxvA1 TYR 1142 HA -0.11 0.17 0.76 -0.75 4.56 4.63 3kxvA1 TYR 1142 HB2 -0.09 0.16 0.04 -0.04 3.06 3.13 3kxvA1 TYR 1142 HB3 -0.14 -0.06 -0.17 -0.04 2.98 2.57 3kxvA1 TYR 1142 HD2 -0.20 0.00 -0.36 -0.04 7.15 6.54 3kxvA1 TYR 1142 HE2 -0.42 -0.03 -0.08 -0.04 6.85 6.27 3kxvA1 GLN 1143 H -0.10 0.39 0.21 -0.55 8.47 8.43 3kxvA1 GLN 1143 HA -0.02 0.18 0.82 -0.75 4.36 4.59 3kxvA1 GLN 1143 HB2 -0.09 0.05 0.03 -0.04 2.15 2.10 3kxvA1 GLN 1143 HB3 -0.17 -0.12 0.15 -0.04 2.02 1.84 3kxvA1 GLN 1143 HG2 -0.07 -0.01 -0.08 -0.04 2.40 2.20 3kxvA1 GLN 1143 HG3 -0.06 0.03 -0.41 -0.04 2.39 1.92 3kxvA1 GLN 1143 HE21 0.00 -0.04 0.06 -0.04 6.97 6.95 3kxvA1 GLN 1143 HE22 -0.00 0.31 0.02 -0.04 7.69 7.97 3kxvA1 LEU 1144 H -0.01 0.17 0.15 -0.55 8.37 8.13 3kxvA1 LEU 1144 HA -0.03 0.14 0.50 -0.75 4.35 4.21 3kxvA1 LEU 1144 HB2 0.00 -0.05 0.06 -0.04 1.64 1.61 3kxvA1 LEU 1144 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 3kxvA1 LEU 1144 HG -0.02 0.03 -0.23 -0.04 1.64 1.38 3kxvA1 LEU 1144 HD13 0.03 -0.04 -0.15 -0.04 0.93 0.73 3kxvA1 LEU 1144 HD23 0.01 -0.01 -0.56 -0.04 0.89 0.29 3kxvA1 GLU 1145 H -0.03 0.84 0.40 -0.55 8.60 9.26 3kxvA1 GLU 1145 HA 0.02 0.11 0.87 -0.75 4.29 4.54 3kxvA1 GLU 1145 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 3kxvA1 GLU 1145 HB3 0.00 -0.01 0.22 -0.04 1.99 2.16 3kxvA1 GLU 1145 HG2 0.06 0.02 -0.33 -0.04 2.34 2.05 3kxvA1 GLU 1145 HG3 0.12 -0.02 0.01 -0.04 2.34 2.40 3kxvA1 GLY 1146 H 0.04 0.14 0.16 -0.55 8.43 8.23 3kxvA1 GLY 1146 HA2 0.03 -0.01 0.31 -0.51 4.01 3.84 3kxvA1 GLY 1146 HA3 0.02 0.15 0.69 -0.51 4.01 4.36 3kxvA1 ASN 1147 H 0.02 0.20 0.13 -0.55 8.53 8.34 3kxvA1 ASN 1147 HA 0.03 0.05 0.58 -0.75 4.76 4.66 3kxvA1 ASN 1147 HB2 0.03 -0.04 0.09 -0.04 2.88 2.92 3kxvA1 ASN 1147 HB3 0.03 0.13 0.16 -0.04 2.79 3.08 3kxvA1 ASN 1147 HD21 0.04 -0.01 0.01 -0.04 7.03 7.02 3kxvA1 ASN 1147 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 3kxvA1 LYS 1148 H 0.03 0.13 0.17 -0.55 8.42 8.20 3kxvA1 LYS 1148 HA 0.06 0.12 0.36 -0.75 4.32 4.10 3kxvA1 LYS 1148 HB2 0.06 0.15 0.21 -0.04 1.87 2.25 3kxvA1 LYS 1148 HB3 0.04 0.02 0.11 -0.04 1.79 1.92 3kxvA1 LYS 1148 HG2 0.03 -0.08 0.11 -0.04 1.46 1.48 3kxvA1 LYS 1148 HG3 0.03 -0.02 -0.17 -0.04 1.46 1.26 3kxvA1 LYS 1148 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 3kxvA1 LYS 1148 HD3 0.02 0.02 0.05 -0.04 1.68 1.74 3kxvA1 LYS 1148 HE2 0.02 -0.01 0.03 -0.04 2.99 2.98 3kxvA1 LYS 1148 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3kxvA1 ARG 1149 H 0.05 0.00 -0.32 -0.55 8.46 7.64 3kxvA1 ARG 1149 HA 0.05 0.26 0.93 -0.75 4.34 4.83 3kxvA1 ARG 1149 HB2 0.04 -0.08 -0.03 -0.04 1.90 1.79 3kxvA1 ARG 1149 HB3 0.05 -0.07 0.04 -0.04 1.80 1.78 3kxvA1 ARG 1149 HG2 0.08 0.03 -0.36 -0.04 1.67 1.37 3kxvA1 ARG 1149 HG3 0.04 0.09 -0.08 -0.04 1.67 1.68 3kxvA1 ARG 1149 HD2 0.05 -0.04 -0.10 -0.04 3.22 3.08 3kxvA1 ARG 1149 HD3 0.06 0.02 -0.12 -0.04 3.22 3.13 3kxvA1 ILE 1150 H 0.04 0.45 0.31 -0.55 8.25 8.50 3kxvA1 ILE 1150 HA 0.14 0.19 0.83 -0.75 4.18 4.58 3kxvA1 ILE 1150 HB 0.27 -0.03 -0.05 -0.04 1.89 2.04 3kxvA1 ILE 1150 HG12 -0.09 0.02 -0.02 -0.04 1.49 1.35 3kxvA1 ILE 1150 HG13 -0.25 -0.14 -0.08 -0.04 1.21 0.70 3kxvA1 ILE 1150 HG23 0.12 0.04 -0.42 -0.04 0.93 0.63 3kxvA1 ILE 1150 HD13 -0.56 0.01 -0.09 -0.04 0.88 0.19 3kxvA1 THR 1151 H 0.23 0.13 0.19 -0.55 8.28 8.28 3kxvA1 THR 1151 HA 0.27 0.32 1.05 -0.75 4.39 5.28 3kxvA1 THR 1151 HB 0.08 -0.07 0.02 -0.04 4.32 4.31 3kxvA1 THR 1151 HG23 0.03 0.05 -0.18 -0.04 1.22 1.08 3kxvA1 CYS 1152 H -0.14 0.77 0.21 -0.55 8.50 8.79 3kxvA1 CYS 1152 HA -0.60 0.21 0.71 -0.75 4.58 4.15 3kxvA1 CYS 1152 HB2 -1.92 -0.00 -0.09 -0.04 2.97 0.91 3kxvA1 CYS 1152 HB3 -0.50 0.02 0.11 -0.04 2.97 2.56 3kxvA1 ARG 1153 H -0.19 0.83 0.27 -0.55 8.46 8.82 3kxvA1 ARG 1153 HA -0.10 0.02 0.62 -0.75 4.34 4.11 3kxvA1 ARG 1153 HB2 -0.04 0.04 -0.04 -0.04 1.90 1.81 3kxvA1 ARG 1153 HB3 -0.04 -0.00 -0.01 -0.04 1.80 1.70 3kxvA1 ARG 1153 HG2 -0.04 -0.04 0.15 -0.04 1.67 1.70 3kxvA1 ARG 1153 HG3 -0.05 0.12 -0.09 -0.04 1.67 1.61 3kxvA1 ARG 1153 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3kxvA1 ARG 1153 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 3kxvA1 ASN 1154 H -0.07 0.17 0.15 -0.55 8.53 8.24 3kxvA1 ASN 1154 HA -0.05 0.02 0.34 -0.75 4.76 4.31 3kxvA1 ASN 1154 HB2 -0.04 0.14 -0.16 -0.04 2.88 2.77 3kxvA1 ASN 1154 HB3 -0.03 0.01 0.19 -0.04 2.79 2.91 3kxvA1 ASN 1154 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.94 3kxvA1 ASN 1154 HD22 -0.02 0.03 -0.06 -0.04 7.74 7.65 3kxvA1 GLY 1155 H -0.12 0.38 -0.29 -0.55 8.43 7.85 3kxvA1 GLY 1155 HA2 -0.11 0.27 -0.08 -0.51 4.01 3.58 3kxvA1 GLY 1155 HA3 -0.06 0.03 0.34 -0.51 4.01 3.80 3kxvA1 GLN 1156 H -0.13 0.46 -0.37 -0.55 8.47 7.88 3kxvA1 GLN 1156 HA -0.07 0.12 0.87 -0.75 4.36 4.52 3kxvA1 GLN 1156 HB2 -0.02 0.01 -0.02 -0.04 2.15 2.08 3kxvA1 GLN 1156 HB3 0.02 0.07 0.04 -0.04 2.02 2.11 3kxvA1 GLN 1156 HG2 -0.03 0.05 -0.35 -0.04 2.40 2.03 3kxvA1 GLN 1156 HG3 -0.00 -0.06 -0.05 -0.04 2.39 2.24 3kxvA1 GLN 1156 HE21 0.01 -0.06 0.01 -0.04 6.97 6.89 3kxvA1 GLN 1156 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 3kxvA1 TRP 1157 H 0.13 0.12 0.11 -0.55 7.97 7.78 3kxvA1 TRP 1157 HA -0.03 0.12 0.66 -0.75 4.62 4.61 3kxvA1 TRP 1157 HB2 -0.02 -0.01 0.09 -0.04 3.23 3.25 3kxvA1 TRP 1157 HB3 -0.02 0.10 -0.02 -0.04 3.23 3.26 3kxvA1 TRP 1157 HD1 -0.04 0.00 -0.08 -0.04 7.22 7.06 3kxvA1 TRP 1157 HE1 -0.13 0.56 -0.36 -0.04 10.20 10.22 3kxvA1 TRP 1157 HE3 -0.07 -0.03 -0.54 -0.04 7.59 6.90 3kxvA1 TRP 1157 HZ2 -1.53 0.08 -0.20 -0.04 7.44 5.74 3kxvA1 TRP 1157 HZ3 -0.14 0.06 -0.23 -0.04 7.13 6.78 3kxvA1 TRP 1157 HH2 -0.65 -0.05 -0.29 -0.04 7.19 6.15 3kxvA1 SER 1158 H 0.26 0.26 0.24 -0.55 8.46 8.68 3kxvA1 SER 1158 HA 0.09 0.08 0.59 -0.75 4.49 4.50 3kxvA1 SER 1158 HB2 0.07 -0.05 0.19 -0.04 3.95 4.13 3kxvA1 SER 1158 HB3 0.08 0.04 0.18 -0.04 3.93 4.19 3kxvA1 GLU 1159 H 0.06 0.04 0.13 -0.55 8.60 8.28 3kxvA1 GLU 1159 HA 0.03 0.13 0.35 -0.75 4.29 4.05 3kxvA1 GLU 1159 HB2 0.03 -0.06 0.11 -0.04 2.09 2.12 3kxvA1 GLU 1159 HB3 0.02 -0.07 0.15 -0.04 1.99 2.05 3kxvA1 GLU 1159 HG2 0.01 -0.11 -0.01 -0.04 2.34 2.19 3kxvA1 GLU 1159 HG3 -0.02 0.36 -0.13 -0.04 2.34 2.51 3kxvA1 PRO 1160 HA -0.10 0.08 0.41 -0.51 4.44 4.32 3kxvA1 PRO 1160 HB2 -0.35 0.09 -0.08 -0.04 2.28 1.90 3kxvA1 PRO 1160 HB3 -0.78 -0.01 0.01 -0.04 2.02 1.20 3kxvA1 PRO 1160 HG2 -0.15 0.01 -0.00 -0.04 2.03 1.85 3kxvA1 PRO 1160 HG3 -0.09 0.04 0.03 -0.04 2.03 1.97 3kxvA1 PRO 1160 HD2 -0.06 0.02 0.16 -0.04 3.68 3.76 3kxvA1 PRO 1160 HD3 0.00 0.21 0.22 -0.04 3.65 4.04 3kxvA1 PRO 1161 HA -0.05 0.09 0.50 -0.51 4.44 4.47 3kxvA1 PRO 1161 HB2 -0.06 -0.05 -0.19 -0.04 2.28 1.94 3kxvA1 PRO 1161 HB3 -0.03 0.08 -0.35 -0.04 2.02 1.69 3kxvA1 PRO 1161 HG2 -0.22 -0.05 -0.22 -0.04 2.03 1.49 3kxvA1 PRO 1161 HG3 -0.01 -0.04 -0.09 -0.04 2.03 1.86 3kxvA1 PRO 1161 HD2 -0.51 0.02 0.09 -0.04 3.68 3.23 3kxvA1 PRO 1161 HD3 -0.03 0.28 0.03 -0.04 3.65 3.89 3kxvA1 LYS 1162 H -0.04 0.40 0.24 -0.55 8.42 8.46 3kxvA1 LYS 1162 HA -0.09 0.17 0.80 -0.75 4.32 4.45 3kxvA1 LYS 1162 HB2 -0.02 0.05 -0.01 -0.04 1.87 1.85 3kxvA1 LYS 1162 HB3 -0.01 -0.08 0.05 -0.04 1.79 1.71 3kxvA1 LYS 1162 HG2 -0.01 0.02 -0.18 -0.04 1.46 1.24 3kxvA1 LYS 1162 HG3 -0.02 0.04 0.00 -0.04 1.46 1.44 3kxvA1 LYS 1162 HD2 0.04 -0.06 -0.08 -0.04 1.69 1.56 3kxvA1 LYS 1162 HD3 0.04 -0.00 -0.04 -0.04 1.68 1.64 3kxvA1 LYS 1162 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.94 3kxvA1 LYS 1162 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 3kxvA1 CYS 1163 H -0.09 0.23 0.03 -0.55 8.50 8.12 3kxvA1 CYS 1163 HA -0.04 0.18 0.69 -0.75 4.58 4.66 3kxvA1 CYS 1163 HB2 -0.16 0.08 0.08 -0.04 2.97 2.93 3kxvA1 CYS 1163 HB3 -0.05 -0.02 -0.07 -0.04 2.97 2.80 3kxvA1 LEU 1164 H -0.08 0.79 0.26 -0.55 8.37 8.80 3kxvA1 LEU 1164 HA -0.08 0.05 0.48 -0.75 4.35 4.04 3kxvA1 LEU 1164 HB2 -0.31 -0.03 0.18 -0.04 1.64 1.45 3kxvA1 LEU 1164 HB3 -0.49 -0.11 0.11 -0.04 1.64 1.10 3kxvA1 LEU 1164 HG -0.14 0.16 0.03 -0.04 1.64 1.65 3kxvA1 LEU 1164 HD13 -0.57 -0.02 -0.02 -0.04 0.93 0.28 3kxvA1 LEU 1164 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.68 3kxvA1 HIS 1165 H 0.08 0.09 0.19 -0.55 8.41 8.22 3kxvA1 HIS 1165 HA -0.56 0.14 0.31 -0.75 4.63 3.76 3kxvA1 HIS 1165 HB2 -0.12 -0.11 -0.25 -0.04 3.26 2.74 3kxvA1 HIS 1165 HB3 -0.14 0.18 -0.04 -0.04 3.20 3.16 3kxvA1 HIS 1165 HD2 0.12 -0.01 -0.00 -0.04 6.97 7.03 3kxvA1 HIS 1165 HE1 0.04 -0.01 0.02 -0.04 7.75 7.76 3kxvA1 PRO 1166 HA -0.15 0.07 0.77 -0.51 4.44 4.61 3kxvA1 PRO 1166 HB2 -0.03 0.01 -0.04 -0.04 2.28 2.18 3kxvA1 PRO 1166 HB3 -0.18 0.15 0.04 -0.04 2.02 1.99 3kxvA1 PRO 1166 HG2 -0.15 -0.00 -0.07 -0.04 2.03 1.77 3kxvA1 PRO 1166 HG3 -0.36 -0.03 -0.09 -0.04 2.03 1.51 3kxvA1 PRO 1166 HD2 -0.69 0.05 0.15 -0.04 3.68 3.14 3kxvA1 PRO 1166 HD3 -1.58 0.17 0.04 -0.04 3.65 2.24 3kxvA1 CYS 1167 H -0.03 0.59 0.23 -0.55 8.50 8.74 3kxvA1 CYS 1167 HA -0.01 0.21 0.79 -0.75 4.58 4.81 3kxvA1 CYS 1167 HB2 -0.03 -0.02 -0.08 -0.04 2.97 2.80 3kxvA1 CYS 1167 HB3 -0.03 0.08 -0.23 -0.04 2.97 2.76 3kxvA1 VAL 1168 H -0.00 0.23 0.14 -0.55 8.24 8.06 3kxvA1 VAL 1168 HA -0.32 0.36 1.10 -0.75 4.13 4.51 3kxvA1 VAL 1168 HB 0.00 -0.03 -0.01 -0.04 2.12 2.04 3kxvA1 VAL 1168 HG13 0.01 -0.01 0.01 -0.04 0.97 0.94 3kxvA1 VAL 1168 HG23 -0.46 0.06 0.01 -0.04 0.95 0.52 3kxvA1 ILE 1169 H -0.21 0.55 0.25 -0.55 8.25 8.30 3kxvA1 ILE 1169 HA 0.17 0.02 0.49 -0.75 4.18 4.10 3kxvA1 ILE 1169 HB -0.06 -0.00 0.12 -0.04 1.89 1.91 3kxvA1 ILE 1169 HG12 -0.05 0.22 0.01 -0.04 1.49 1.63 3kxvA1 ILE 1169 HG13 0.05 -0.08 -0.10 -0.04 1.21 1.03 3kxvA1 ILE 1169 HG23 0.11 -0.04 -0.30 -0.04 0.93 0.65 3kxvA1 ILE 1169 HD13 0.17 -0.01 -0.15 -0.04 0.88 0.85 3kxvA1 SER 1170 H 0.17 0.17 0.14 -0.55 8.46 8.40 3kxvA1 SER 1170 HA -0.04 0.21 0.94 -0.75 4.49 4.84 3kxvA1 SER 1170 HB2 -0.05 0.17 0.07 -0.04 3.95 4.10 3kxvA1 SER 1170 HB3 -0.22 0.03 0.19 -0.04 3.93 3.89 3kxvA1 ARG 1171 H -0.05 0.26 0.12 -0.55 8.46 8.23 3kxvA1 ARG 1171 HA -0.05 0.12 0.44 -0.75 4.34 4.09 3kxvA1 ARG 1171 HB2 -0.03 0.06 0.10 -0.04 1.90 1.99 3kxvA1 ARG 1171 HB3 -0.04 -0.02 0.14 -0.04 1.80 1.83 3kxvA1 ARG 1171 HG2 -0.05 -0.01 -0.20 -0.04 1.67 1.37 3kxvA1 ARG 1171 HG3 -0.03 0.03 0.03 -0.04 1.67 1.65 3kxvA1 ARG 1171 HD2 -0.02 0.02 0.00 -0.04 3.22 3.19 3kxvA1 ARG 1171 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.13 3kxvA1 GLU 1172 H -0.10 0.10 -0.06 -0.55 8.60 8.00 3kxvA1 GLU 1172 HA -0.11 0.12 0.38 -0.75 4.29 3.92 3kxvA1 GLU 1172 HB2 -0.08 0.03 0.10 -0.04 2.09 2.10 3kxvA1 GLU 1172 HB3 -0.12 -0.03 0.08 -0.04 1.99 1.88 3kxvA1 GLU 1172 HG2 -0.15 0.03 -0.26 -0.04 2.34 1.92 3kxvA1 GLU 1172 HG3 -0.10 0.02 0.03 -0.04 2.34 2.25 3kxvA1 ILE 1173 H -0.28 0.04 -0.24 -0.55 8.25 7.22 3kxvA1 ILE 1173 HA -0.53 0.10 0.46 -0.75 4.18 3.46 3kxvA1 ILE 1173 HB -0.73 -0.00 0.10 -0.04 1.89 1.22 3kxvA1 ILE 1173 HG12 -0.42 0.05 0.02 -0.04 1.49 1.10 3kxvA1 ILE 1173 HG13 -0.30 -0.11 0.03 -0.04 1.21 0.79 3kxvA1 ILE 1173 HG23 -1.30 0.03 -0.13 -0.04 0.93 -0.52 3kxvA1 ILE 1173 HD13 -0.24 0.02 0.04 -0.04 0.88 0.66 3kxvA1 MET 1174 H -0.32 0.40 -0.18 -0.55 8.47 7.83 3kxvA1 MET 1174 HA -0.26 0.05 0.38 -0.75 4.52 3.93 3kxvA1 MET 1174 HB2 -0.09 0.04 0.15 -0.04 2.15 2.22 3kxvA1 MET 1174 HB3 -0.04 0.18 -0.05 -0.04 2.03 2.09 3kxvA1 MET 1174 HG2 -0.01 -0.01 -0.14 -0.04 2.63 2.43 3kxvA1 MET 1174 HG3 -0.13 -0.03 -0.01 -0.04 2.56 2.35 3kxvA1 MET 1174 HE3 0.21 0.01 -0.13 -0.04 2.10 2.15 3kxvA1 GLU 1175 H -0.15 0.56 -0.09 -0.55 8.60 8.38 3kxvA1 GLU 1175 HA -0.09 0.04 0.48 -0.75 4.29 3.97 3kxvA1 GLU 1175 HB2 -0.10 0.05 0.16 -0.04 2.09 2.15 3kxvA1 GLU 1175 HB3 -0.07 -0.03 0.02 -0.04 1.99 1.87 3kxvA1 GLU 1175 HG2 -0.07 0.16 0.12 -0.04 2.34 2.51 3kxvA1 GLU 1175 HG3 -0.06 -0.10 -0.03 -0.04 2.34 2.11 3kxvA1 ASN 1176 H -0.18 0.50 -0.11 -0.55 8.53 8.19 3kxvA1 ASN 1176 HA -0.05 0.01 0.45 -0.75 4.76 4.41 3kxvA1 ASN 1176 HB2 -0.15 -0.00 0.15 -0.04 2.88 2.84 3kxvA1 ASN 1176 HB3 -0.32 0.06 0.15 -0.04 2.79 2.65 3kxvA1 ASN 1176 HD21 0.10 -0.04 -0.03 -0.04 7.03 7.03 3kxvA1 ASN 1176 HD22 -0.08 0.00 -0.04 -0.04 7.74 7.57 3kxvA1 TYR 1177 H -0.14 0.50 -0.17 -0.55 8.29 7.93 3kxvA1 TYR 1177 HA -0.11 0.12 0.65 -0.75 4.56 4.47 3kxvA1 TYR 1177 HB2 -0.20 0.03 0.10 -0.04 3.06 2.94 3kxvA1 TYR 1177 HB3 -0.12 -0.05 0.24 -0.04 2.98 3.01 3kxvA1 TYR 1177 HD2 -0.11 0.08 -0.26 -0.04 7.15 6.82 3kxvA1 TYR 1177 HE2 -0.05 -0.04 -0.06 -0.04 6.85 6.66 3kxvA1 ASN 1178 H -0.10 0.32 -0.50 -0.55 8.53 7.70 3kxvA1 ASN 1178 HA -0.28 0.05 0.32 -0.75 4.76 4.09 3kxvA1 ASN 1178 HB2 -0.38 0.13 0.01 -0.04 2.88 2.61 3kxvA1 ASN 1178 HB3 -1.24 -0.12 0.08 -0.04 2.79 1.47 3kxvA1 ASN 1178 HD21 0.00 -0.07 -0.02 -0.04 7.03 6.90 3kxvA1 ASN 1178 HD22 -0.07 0.41 -0.13 -0.04 7.74 7.91 3kxvA1 ILE 1179 H -0.09 0.56 0.05 -0.55 8.25 8.22 3kxvA1 ILE 1179 HA -0.02 0.19 1.00 -0.75 4.18 4.59 3kxvA1 ILE 1179 HB 0.06 -0.04 -0.01 -0.04 1.89 1.86 3kxvA1 ILE 1179 HG12 -0.08 0.05 -0.04 -0.04 1.49 1.38 3kxvA1 ILE 1179 HG13 -0.06 -0.12 -0.25 -0.04 1.21 0.74 3kxvA1 ILE 1179 HG23 -0.02 0.04 -0.41 -0.04 0.93 0.50 3kxvA1 ILE 1179 HD13 -0.44 0.05 -0.12 -0.04 0.88 0.34 3kxvA1 ALA 1180 H 0.11 0.56 0.26 -0.55 8.40 8.78 3kxvA1 ALA 1180 HA 0.11 0.07 0.57 -0.75 4.34 4.34 3kxvA1 ALA 1180 HB3 0.02 0.02 -0.10 -0.04 1.41 1.30 3kxvA1 LEU 1181 H 0.06 0.10 0.06 -0.55 8.37 8.04 3kxvA1 LEU 1181 HA -0.20 0.15 0.58 -0.75 4.35 4.13 3kxvA1 LEU 1181 HB2 -0.02 -0.01 -0.02 -0.04 1.64 1.55 3kxvA1 LEU 1181 HB3 -0.08 -0.01 -0.06 -0.04 1.64 1.45 3kxvA1 LEU 1181 HG 0.02 -0.03 -0.04 -0.04 1.64 1.56 3kxvA1 LEU 1181 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.77 3kxvA1 LEU 1181 HD23 -0.39 0.02 -0.08 -0.04 0.89 0.40 3kxvA1 ARG 1182 H -0.28 0.68 0.32 -0.55 8.46 8.63 3kxvA1 ARG 1182 HA -0.33 0.09 0.28 -0.75 4.34 3.63 3kxvA1 ARG 1182 HB2 -0.43 0.06 -0.30 -0.04 1.90 1.19 3kxvA1 ARG 1182 HB3 -0.96 -0.02 0.01 -0.04 1.80 0.79 3kxvA1 ARG 1182 HG2 -2.22 -0.04 -0.25 -0.04 1.67 -0.88 3kxvA1 ARG 1182 HG3 -0.73 -0.00 -0.03 -0.04 1.67 0.87 3kxvA1 ARG 1182 HD2 -0.40 0.06 -0.09 -0.04 3.22 2.75 3kxvA1 ARG 1182 HD3 -0.73 -0.03 -0.08 -0.04 3.22 2.34 3kxvA1 TRP 1183 H -0.08 0.14 -0.16 -0.55 7.97 7.33 3kxvA1 TRP 1183 HA -0.01 0.21 0.86 -0.75 4.62 4.92 3kxvA1 TRP 1183 HB2 -0.04 0.07 0.16 -0.04 3.23 3.38 3kxvA1 TRP 1183 HB3 -0.02 -0.02 0.02 -0.04 3.23 3.16 3kxvA1 TRP 1183 HD1 -0.06 0.03 0.08 -0.04 7.22 7.23 3kxvA1 TRP 1183 HE1 -0.03 0.01 -0.02 -0.04 10.20 10.12 3kxvA1 TRP 1183 HE3 -0.01 -0.03 -0.03 -0.04 7.59 7.48 3kxvA1 TRP 1183 HZ2 -0.00 0.00 -0.04 -0.04 7.44 7.36 3kxvA1 TRP 1183 HZ3 -0.00 0.01 -0.03 -0.04 7.13 7.07 3kxvA1 TRP 1183 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13 3kxvA1 THR 1184 H 0.11 0.29 0.06 -0.55 8.28 8.18 3kxvA1 THR 1184 HA 0.06 0.09 0.24 -0.75 4.39 4.02 3kxvA1 THR 1184 HB 0.04 0.02 0.08 -0.04 4.32 4.41 3kxvA1 THR 1184 HG23 0.01 0.03 -0.05 -0.04 1.22 1.18 3kxvA1 ALA 1185 H 0.15 0.03 -0.35 -0.55 8.40 7.69 3kxvA1 ALA 1185 HA 0.05 0.20 0.76 -0.75 4.34 4.59 3kxvA1 ALA 1185 HB3 0.06 0.01 0.03 -0.04 1.41 1.47 3kxvA1 LYS 1186 H 0.14 0.35 -0.47 -0.55 8.42 7.88 3kxvA1 LYS 1186 HA 0.02 0.20 0.76 -0.75 4.32 4.54 3kxvA1 LYS 1186 HB2 0.05 -0.06 0.10 -0.04 1.87 1.92 3kxvA1 LYS 1186 HB3 -0.04 0.02 0.12 -0.04 1.79 1.84 3kxvA1 LYS 1186 HG2 -0.05 0.12 -0.10 -0.04 1.46 1.39 3kxvA1 LYS 1186 HG3 -0.02 -0.14 -0.52 -0.04 1.46 0.73 3kxvA1 LYS 1186 HD2 -0.41 -0.04 -0.03 -0.04 1.69 1.17 3kxvA1 LYS 1186 HD3 -0.20 0.03 -0.02 -0.04 1.68 1.44 3kxvA1 LYS 1186 HE2 -0.12 0.04 -0.05 -0.04 2.99 2.82 3kxvA1 LYS 1186 HE3 -0.16 -0.04 -0.07 -0.04 2.99 2.67 3kxvA1 GLN 1187 H 0.04 0.20 -0.15 -0.55 8.47 8.02 3kxvA1 GLN 1187 HA 0.03 0.07 0.43 -0.75 4.36 4.14 3kxvA1 GLN 1187 HB2 0.03 0.01 0.14 -0.04 2.15 2.28 3kxvA1 GLN 1187 HB3 0.02 -0.03 -0.03 -0.04 2.02 1.93 3kxvA1 GLN 1187 HG2 0.05 0.07 -0.10 -0.04 2.40 2.37 3kxvA1 GLN 1187 HG3 0.04 0.13 -0.09 -0.04 2.39 2.44 3kxvA1 GLN 1187 HE21 0.02 -0.05 0.03 -0.04 6.97 6.93 3kxvA1 GLN 1187 HE22 0.03 0.40 0.15 -0.04 7.69 8.23 3kxvA1 LYS 1188 H -0.00 0.20 0.17 -0.55 8.42 8.24 3kxvA1 LYS 1188 HA 0.02 0.15 0.64 -0.75 4.32 4.38 3kxvA1 LYS 1188 HB2 -0.04 -0.07 0.17 -0.04 1.87 1.89 3kxvA1 LYS 1188 HB3 -0.01 0.08 0.01 -0.04 1.79 1.83 3kxvA1 LYS 1188 HG2 0.00 0.01 -0.02 -0.04 1.46 1.42 3kxvA1 LYS 1188 HG3 0.01 0.07 0.10 -0.04 1.46 1.59 3kxvA1 LYS 1188 HD2 -0.01 0.05 0.12 -0.04 1.69 1.81 3kxvA1 LYS 1188 HD3 -0.00 -0.04 0.05 -0.04 1.68 1.64 3kxvA1 LYS 1188 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 3kxvA1 LYS 1188 HE3 -0.00 -0.03 0.08 -0.04 2.99 3.00 3kxvA1 LEU 1189 H 0.03 0.43 -0.08 -0.55 8.37 8.20 3kxvA1 LEU 1189 HA -0.11 -0.03 0.29 -0.75 4.35 3.75 3kxvA1 LEU 1189 HB2 0.11 0.01 0.08 -0.04 1.64 1.81 3kxvA1 LEU 1189 HB3 -0.17 -0.02 0.06 -0.04 1.64 1.47 3kxvA1 LEU 1189 HG 0.03 0.15 0.03 -0.04 1.64 1.81 3kxvA1 LEU 1189 HD13 0.06 0.00 0.02 -0.04 0.93 0.97 3kxvA1 LEU 1189 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.73 3kxvA1 TYR 1190 H 0.18 0.12 -0.11 -0.55 8.29 7.93 3kxvA1 TYR 1190 HA -0.01 0.43 0.92 -0.75 4.56 5.15 3kxvA1 TYR 1190 HB2 -0.02 -0.05 0.03 -0.04 3.06 2.98 3kxvA1 TYR 1190 HB3 -0.04 0.03 -0.03 -0.04 2.98 2.91 3kxvA1 TYR 1190 HD2 -0.01 -0.01 -0.12 -0.04 7.15 6.97 3kxvA1 TYR 1190 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.76 3kxvA1 SER 1191 H 0.02 0.56 0.25 -0.55 8.46 8.74 3kxvA1 SER 1191 HA 0.01 0.15 0.89 -0.75 4.49 4.79 3kxvA1 SER 1191 HB2 -0.01 0.08 -0.04 -0.04 3.95 3.94 3kxvA1 SER 1191 HB3 -0.01 0.05 -0.11 -0.04 3.93 3.82 3kxvA1 ARG 1192 H -0.02 0.12 0.13 -0.55 8.46 8.14 3kxvA1 ARG 1192 HA -0.09 0.21 0.65 -0.75 4.34 4.35 3kxvA1 ARG 1192 HB2 -0.03 -0.05 -0.01 -0.04 1.90 1.77 3kxvA1 ARG 1192 HB3 -0.06 0.10 0.03 -0.04 1.80 1.82 3kxvA1 ARG 1192 HG2 -0.04 0.12 0.03 -0.04 1.67 1.74 3kxvA1 ARG 1192 HG3 -0.02 -0.11 0.05 -0.04 1.67 1.55 3kxvA1 ARG 1192 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.17 3kxvA1 ARG 1192 HD3 -0.01 -0.06 0.00 -0.04 3.22 3.11 3kxvA1 THR 1193 H -0.17 0.22 0.08 -0.55 8.28 7.86 3kxvA1 THR 1193 HA -0.13 0.02 0.37 -0.75 4.39 3.89 3kxvA1 THR 1193 HB -0.31 0.04 0.11 -0.04 4.32 4.11 3kxvA1 THR 1193 HG23 -0.84 0.01 -0.09 -0.04 1.22 0.25 3kxvA1 GLY 1194 H 0.13 0.80 0.33 -0.55 8.43 9.14 3kxvA1 GLY 1194 HA2 0.23 -0.03 0.35 -0.51 4.01 4.05 3kxvA1 GLY 1194 HA3 0.11 0.11 0.62 -0.51 4.01 4.34 3kxvA1 GLU 1195 H 0.02 0.51 -0.26 -0.55 8.60 8.33 3kxvA1 GLU 1195 HA 0.03 0.09 0.70 -0.75 4.29 4.35 3kxvA1 GLU 1195 HB2 0.00 -0.01 0.01 -0.04 2.09 2.06 3kxvA1 GLU 1195 HB3 -0.00 0.12 0.14 -0.04 1.99 2.21 3kxvA1 GLU 1195 HG2 0.00 0.09 -0.12 -0.04 2.34 2.27 3kxvA1 GLU 1195 HG3 0.01 -0.03 0.11 -0.04 2.34 2.39 3kxvA1 SER 1196 H 0.03 0.13 0.19 -0.55 8.46 8.26 3kxvA1 SER 1196 HA 0.04 0.20 0.92 -0.75 4.49 4.90 3kxvA1 SER 1196 HB2 0.06 0.00 -0.11 -0.04 3.95 3.85 3kxvA1 SER 1196 HB3 0.05 0.01 -0.10 -0.04 3.93 3.85 3kxvA1 VAL 1197 H 0.01 0.83 0.41 -0.55 8.24 8.94 3kxvA1 VAL 1197 HA -0.06 0.11 0.88 -0.75 4.13 4.31 3kxvA1 VAL 1197 HB -0.08 0.03 0.06 -0.04 2.12 2.09 3kxvA1 VAL 1197 HG13 -0.48 -0.01 -0.11 -0.04 0.97 0.32 3kxvA1 VAL 1197 HG23 -0.05 0.01 -0.19 -0.04 0.95 0.69 3kxvA1 GLU 1198 H -0.11 0.15 0.19 -0.55 8.60 8.28 3kxvA1 GLU 1198 HA -0.02 0.33 1.23 -0.75 4.29 5.08 3kxvA1 GLU 1198 HB2 0.12 -0.02 -0.05 -0.04 2.09 2.10 3kxvA1 GLU 1198 HB3 0.10 -0.07 0.12 -0.04 1.99 2.10 3kxvA1 GLU 1198 HG2 -0.11 0.07 -0.24 -0.04 2.34 2.03 3kxvA1 GLU 1198 HG3 0.04 0.00 -0.13 -0.04 2.34 2.21 3kxvA1 PHE 1199 H 0.17 0.65 0.22 -0.55 8.34 8.84 3kxvA1 PHE 1199 HA -0.05 0.09 0.99 -0.75 4.62 4.89 3kxvA1 PHE 1199 HB2 0.03 0.05 0.05 -0.04 3.15 3.24 3kxvA1 PHE 1199 HB3 0.02 0.04 0.06 -0.04 3.06 3.13 3kxvA1 PHE 1199 HD2 0.03 0.16 -0.20 -0.04 7.28 7.23 3kxvA1 PHE 1199 HE2 -0.01 -0.02 -0.18 -0.04 7.38 7.13 3kxvA1 PHE 1199 HZ -0.04 -0.04 -0.16 -0.04 7.32 7.04 3kxvA1 VAL 1200 H 0.11 0.63 0.26 -0.55 8.24 8.68 3kxvA1 VAL 1200 HA 0.01 0.10 0.67 -0.75 4.13 4.16 3kxvA1 VAL 1200 HB -0.04 0.10 0.03 -0.04 2.12 2.17 3kxvA1 VAL 1200 HG13 -0.18 -0.03 -0.13 -0.04 0.97 0.59 3kxvA1 VAL 1200 HG23 -0.05 0.00 -0.29 -0.04 0.95 0.57 3kxvA1 CYS 1201 H 0.02 0.08 0.07 -0.55 8.50 8.12 3kxvA1 CYS 1201 HA 0.01 0.20 0.67 -0.75 4.58 4.70 3kxvA1 CYS 1201 HB2 0.05 -0.01 0.02 -0.04 2.97 2.99 3kxvA1 CYS 1201 HB3 0.11 0.10 -0.22 -0.04 2.97 2.92 3kxvA1 LYS 1202 H -0.06 0.64 0.17 -0.55 8.42 8.62 3kxvA1 LYS 1202 HA 0.02 -0.01 0.38 -0.75 4.32 3.96 3kxvA1 LYS 1202 HB2 -0.19 0.07 -0.07 -0.04 1.87 1.64 3kxvA1 LYS 1202 HB3 0.03 -0.01 -0.05 -0.04 1.79 1.71 3kxvA1 LYS 1202 HG2 -0.02 -0.06 -0.21 -0.04 1.46 1.13 3kxvA1 LYS 1202 HG3 -0.08 0.01 -0.55 -0.04 1.46 0.80 3kxvA1 LYS 1202 HD2 -0.19 0.01 -0.11 -0.04 1.69 1.36 3kxvA1 LYS 1202 HD3 -0.05 -0.03 -0.08 -0.04 1.68 1.47 3kxvA1 LYS 1202 HE2 -0.03 -0.07 -0.14 -0.04 2.99 2.71 3kxvA1 LYS 1202 HE3 -0.07 0.23 -0.14 -0.04 2.99 2.97 3kxvA1 ARG 1203 H 0.06 0.06 0.09 -0.55 8.46 8.12 3kxvA1 ARG 1203 HA 0.06 0.02 0.40 -0.75 4.34 4.06 3kxvA1 ARG 1203 HB2 0.03 -0.00 0.13 -0.04 1.90 2.02 3kxvA1 ARG 1203 HB3 0.06 -0.01 0.12 -0.04 1.80 1.93 3kxvA1 GLY 1204 H 0.04 0.13 0.22 -0.55 8.43 8.28 3kxvA1 GLY 1204 HA2 -0.07 -0.04 0.31 -0.51 4.01 3.71 3kxvA1 GLY 1204 HA3 -0.11 0.11 0.62 -0.51 4.01 4.13 3kxvA1 TYR 1205 H 0.19 0.39 0.01 -0.55 8.29 8.33 3kxvA1 TYR 1205 HA -0.01 0.31 0.86 -0.75 4.56 4.97 3kxvA1 TYR 1205 HB2 -0.00 0.06 -0.09 -0.04 3.06 2.99 3kxvA1 TYR 1205 HB3 -0.00 -0.08 -0.15 -0.04 2.98 2.71 3kxvA1 TYR 1205 HD2 -0.00 -0.00 -0.61 -0.04 7.15 6.49 3kxvA1 TYR 1205 HE2 -0.00 -0.03 -0.10 -0.04 6.85 6.67 3kxvA1 ARG 1206 H 0.11 0.62 0.33 -0.55 8.46 8.97 3kxvA1 ARG 1206 HA 0.05 0.07 0.79 -0.75 4.34 4.50 3kxvA1 ARG 1206 HB2 0.02 -0.06 0.13 -0.04 1.90 1.94 3kxvA1 ARG 1206 HB3 0.01 0.01 -0.11 -0.04 1.80 1.67 3kxvA1 LEU 1207 H 0.02 0.06 0.16 -0.55 8.37 8.06 3kxvA1 LEU 1207 HA 0.01 0.11 0.49 -0.75 4.35 4.22 3kxvA1 LEU 1207 HB2 0.01 -0.08 0.14 -0.04 1.64 1.66 3kxvA1 LEU 1207 HB3 0.00 0.19 0.00 -0.04 1.64 1.79 3kxvA1 LEU 1207 HG 0.02 -0.09 0.06 -0.04 1.64 1.60 3kxvA1 LEU 1207 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 3kxvA1 LEU 1207 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 3kxvA1 SER 1208 H -0.02 0.58 0.42 -0.55 8.46 8.90 3kxvA1 SER 1208 HA -0.01 0.07 0.72 -0.75 4.49 4.53 3kxvA1 SER 1208 HB2 -0.03 -0.05 0.10 -0.04 3.95 3.94 3kxvA1 SER 1208 HB3 -0.03 0.01 -0.03 -0.04 3.93 3.84 3kxvA1 SER 1209 H -0.01 0.09 0.15 -0.55 8.46 8.14 3kxvA1 SER 1209 HA -0.01 0.11 0.61 -0.75 4.49 4.44 3kxvA1 SER 1209 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 3kxvA1 SER 1209 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 3kxvA1 ARG 1210 H -0.02 0.13 0.14 -0.55 8.46 8.16 3kxvA1 ARG 1210 HA -0.02 0.00 0.32 -0.75 4.34 3.89 3kxvA1 SER 1211 H -0.02 0.18 -0.82 -0.55 8.46 7.25 3kxvA1 SER 1211 HA -0.03 0.02 0.44 -0.75 4.49 4.16 3kxvA1 SER 1211 HB2 -0.05 -0.01 0.15 -0.04 3.95 4.00 3kxvA1 SER 1211 HB3 -0.02 0.20 0.12 -0.04 3.93 4.19 3kxvA1 HIS 1212 H 0.09 0.10 0.14 -0.55 8.41 8.20 3kxvA1 HIS 1212 HA -0.00 0.04 0.54 -0.75 4.63 4.45 3kxvA1 HIS 1212 HB2 0.00 -0.02 -0.02 -0.04 3.26 3.18 3kxvA1 HIS 1212 HB3 0.01 0.04 -0.27 -0.04 3.20 2.94 3kxvA1 HIS 1212 HD2 0.01 -0.03 0.01 -0.04 6.97 6.91 3kxvA1 HIS 1212 HE1 0.03 0.03 0.17 -0.04 7.75 7.94 3kxvA1 THR 1213 H -0.50 0.06 0.12 -0.55 8.28 7.41 3kxvA1 THR 1213 HA 0.02 0.05 0.44 -0.75 4.39 4.16 3kxvA1 THR 1213 HB 0.04 -0.16 0.15 -0.04 4.32 4.31 3kxvA1 THR 1213 HG23 -0.09 0.00 0.08 -0.04 1.22 1.17 3kxvA1 LEU 1214 H 0.08 0.08 0.16 -0.55 8.37 8.14 3kxvA1 LEU 1214 HA 0.17 0.10 0.34 -0.75 4.35 4.21 3kxvA1 LEU 1214 HB2 0.07 -0.07 0.15 -0.04 1.64 1.75 3kxvA1 LEU 1214 HB3 0.10 0.28 0.09 -0.04 1.64 2.07 3kxvA1 LEU 1214 HG 0.06 -0.01 0.03 -0.04 1.64 1.68 3kxvA1 LEU 1214 HD13 0.02 0.00 0.06 -0.04 0.93 0.98 3kxvA1 LEU 1214 HD23 0.08 -0.00 -0.27 -0.04 0.89 0.65 3kxvA1 ARG 1215 H 0.12 -0.01 -0.11 -0.55 8.46 7.91 3kxvA1 ARG 1215 HA 0.12 0.19 0.87 -0.75 4.34 4.76 3kxvA1 ARG 1215 HB2 0.09 -0.04 0.06 -0.04 1.90 1.97 3kxvA1 ARG 1215 HB3 0.10 -0.03 0.07 -0.04 1.80 1.90 3kxvA1 ARG 1215 HG2 0.09 0.00 -0.21 -0.04 1.67 1.50 3kxvA1 ARG 1215 HG3 0.08 0.01 -0.15 -0.04 1.67 1.57 3kxvA1 ARG 1215 HD2 0.10 -0.01 -0.05 -0.04 3.22 3.22 3kxvA1 ARG 1215 HD3 0.08 -0.01 -0.04 -0.04 3.22 3.21 3kxvA1 THR 1216 H 0.11 0.68 0.35 -0.55 8.28 8.88 3kxvA1 THR 1216 HA 0.19 0.12 0.86 -0.75 4.39 4.79 3kxvA1 THR 1216 HB -0.05 0.17 -0.31 -0.04 4.32 4.09 3kxvA1 THR 1216 HG23 0.06 0.00 -0.14 -0.04 1.22 1.10 3kxvA1 THR 1217 H 0.05 0.18 0.14 -0.55 8.28 8.11 3kxvA1 THR 1217 HA 0.05 0.18 0.80 -0.75 4.39 4.67 3kxvA1 THR 1217 HB 0.10 -0.03 0.04 -0.04 4.32 4.38 3kxvA1 THR 1217 HG23 0.14 0.04 -0.36 -0.04 1.22 1.00 3kxvA1 CYS 1218 H 0.04 0.70 0.27 -0.55 8.50 8.96 3kxvA1 CYS 1218 HA 0.03 0.16 0.51 -0.75 4.58 4.52 3kxvA1 CYS 1218 HB2 -0.01 0.00 -0.03 -0.04 2.97 2.89 3kxvA1 CYS 1218 HB3 0.01 0.20 0.10 -0.04 2.97 3.23 3kxvA1 TRP 1219 H 0.15 0.70 0.21 -0.55 7.97 8.48 3kxvA1 TRP 1219 HA 0.00 0.00 0.80 -0.75 4.62 4.67 3kxvA1 TRP 1219 HB2 0.00 0.00 -0.05 -0.04 3.23 3.14 3kxvA1 TRP 1219 HB3 -0.00 0.00 0.15 -0.04 3.23 3.33 3kxvA1 TRP 1219 HD1 0.01 0.01 -0.15 -0.04 7.22 7.05 3kxvA1 TRP 1219 HE1 0.02 0.01 -0.05 -0.04 10.20 10.13 3kxvA1 TRP 1219 HE3 0.01 0.00 0.07 -0.04 7.59 7.62 3kxvA1 TRP 1219 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.40 3kxvA1 TRP 1219 HZ3 0.01 0.02 -0.03 -0.04 7.13 7.09 3kxvA1 TRP 1219 HH2 0.01 0.01 -0.02 -0.04 7.19 7.14 3kxvA1 ASP 1220 H -0.64 0.18 0.05 -0.55 8.40 7.45 3kxvA1 ASP 1220 HA -0.27 0.12 0.41 -0.75 4.63 4.14 3kxvA1 ASP 1220 HB2 -0.79 -0.01 0.00 -0.04 2.71 1.87 3kxvA1 ASP 1220 HB3 -0.12 0.14 -0.03 -0.04 2.70 2.65 3kxvA1 GLY 1221 H -0.09 0.13 -0.43 -0.55 8.43 7.50 3kxvA1 GLY 1221 HA2 -0.03 0.25 0.13 -0.51 4.01 3.85 3kxvA1 GLY 1221 HA3 -0.06 0.14 0.55 -0.51 4.01 4.13 3kxvA1 LYS 1222 H 0.03 0.41 -0.51 -0.55 8.42 7.80 3kxvA1 LYS 1222 HA 0.03 0.16 0.80 -0.75 4.32 4.55 3kxvA1 LYS 1222 HB2 0.06 0.03 -0.05 -0.04 1.87 1.87 3kxvA1 LYS 1222 HB3 0.13 0.13 0.11 -0.04 1.79 2.11 3kxvA1 LYS 1222 HG2 0.07 -0.01 -0.09 -0.04 1.46 1.39 3kxvA1 LYS 1222 HG3 0.05 -0.07 -0.44 -0.04 1.46 0.95 3kxvA1 LYS 1222 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 3kxvA1 LYS 1222 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.65 3kxvA1 LYS 1222 HE2 0.05 -0.03 -0.07 -0.04 2.99 2.89 3kxvA1 LYS 1222 HE3 0.04 -0.02 -0.26 -0.04 2.99 2.71 3kxvA1 LEU 1223 H -0.02 0.27 0.15 -0.55 8.37 8.22 3kxvA1 LEU 1223 HA -0.10 0.21 0.70 -0.75 4.35 4.41 3kxvA1 LEU 1223 HB2 -0.35 -0.01 0.02 -0.04 1.64 1.26 3kxvA1 LEU 1223 HB3 -0.57 0.05 -0.25 -0.04 1.64 0.83 3kxvA1 LEU 1223 HG -0.08 -0.08 -0.32 -0.04 1.64 1.13 3kxvA1 LEU 1223 HD13 -0.10 0.02 -0.24 -0.04 0.93 0.57 3kxvA1 LEU 1223 HD23 -0.06 0.03 -0.31 -0.04 0.89 0.51 3kxvA1 GLU 1224 H -0.17 0.21 -0.02 -0.55 8.60 8.08 3kxvA1 GLU 1224 HA -0.01 0.13 0.89 -0.75 4.29 4.55 3kxvA1 GLU 1224 HB2 -0.06 -0.02 0.05 -0.04 2.09 2.02 3kxvA1 GLU 1224 HB3 -0.32 -0.01 0.10 -0.04 1.99 1.72 3kxvA1 GLU 1224 HG2 0.03 0.07 -0.00 -0.04 2.34 2.40 3kxvA1 GLU 1224 HG3 0.04 -0.02 0.01 -0.04 2.34 2.32 3kxvA1 TYR 1225 H 0.23 0.13 0.04 -0.55 8.29 8.14 3kxvA1 TYR 1225 HA -0.19 0.11 0.31 -0.75 4.56 4.03 3kxvA1 TYR 1225 HB2 0.15 -0.05 0.02 -0.04 3.06 3.15 3kxvA1 TYR 1225 HB3 -0.08 0.20 -0.08 -0.04 2.98 2.98 3kxvA1 TYR 1225 HD2 -0.42 0.06 -0.04 -0.04 7.15 6.71 3kxvA1 TYR 1225 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.75 3kxvA1 PRO 1226 HA 0.05 -0.00 0.54 -0.51 4.44 4.52 3kxvA1 PRO 1226 HB2 0.03 -0.04 -0.23 -0.04 2.28 2.00 3kxvA1 PRO 1226 HB3 0.10 0.25 -0.33 -0.04 2.02 2.01 3kxvA1 PRO 1226 HG2 -0.15 -0.04 -0.09 -0.04 2.03 1.71 3kxvA1 PRO 1226 HG3 0.10 0.03 -0.00 -0.04 2.03 2.12 3kxvA1 PRO 1226 HD2 -0.40 -0.04 0.13 -0.04 3.68 3.33 3kxvA1 PRO 1226 HD3 -0.01 0.29 0.04 -0.04 3.65 3.94 3kxvA1 THR 1227 H -0.07 0.16 0.16 -0.55 8.28 7.99 3kxvA1 THR 1227 HA -0.18 0.25 0.96 -0.75 4.39 4.66 3kxvA1 THR 1227 HB -0.23 -0.08 0.09 -0.04 4.32 4.06 3kxvA1 THR 1227 HG23 -0.31 0.01 -0.08 -0.04 1.22 0.80 3kxvA1 CYS 1228 H -0.06 0.77 0.24 -0.55 8.50 8.91 3kxvA1 CYS 1228 HA 0.02 0.08 0.95 -0.75 4.58 4.87 3kxvA1 CYS 1228 HB2 -0.06 0.25 0.07 -0.04 2.97 3.19 3kxvA1 CYS 1228 HB3 0.11 -0.07 -0.11 -0.04 2.97 2.85 3kxvA1 ALA 1229 H 0.10 0.75 0.31 -0.55 8.40 9.02 3kxvA1 ALA 1229 HA 0.19 0.16 0.91 -0.75 4.34 4.85 3kxvA1 ALA 1229 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.39 3kxvA1 LYS 1230 H 0.11 0.12 0.08 -0.55 8.42 8.18 3kxvA1 LYS 1230 HA -0.46 0.31 0.39 -0.75 4.32 3.80 3kxvA1 LYS 1230 HB2 -0.31 0.03 0.07 -0.04 1.87 1.62 3kxvA1 LYS 1230 HB3 -0.08 -0.04 0.12 -0.04 1.79 1.75 3kxvA1 LYS 1230 HG2 -0.14 -0.05 0.05 -0.04 1.46 1.28 3kxvA1 LYS 1230 HG3 -0.20 -0.00 0.10 -0.04 1.46 1.32