============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TRP 11 1.040 15.894 -23.975 34.967 -99.200 -91.000 TRP6 11 1.020 15.135 -22.633 33.198 -99.200 -91.000 TYR 17 0.840 1.425 -21.457 32.617 -99.200 -91.000 TYR 20 0.840 8.261 -17.991 33.475 -99.200 -91.000 PHE 35 1.000 16.275 -4.105 52.839 -99.200 -91.000 HIS 36 0.900 20.123 -13.646 50.417 -99.200 -91.000 HIS 37 0.900 24.529 -11.800 51.144 -99.200 -91.000 HIS 62 0.900 8.639 -28.855 52.717 -99.200 -91.000 TYR 64 0.840 11.303 -27.114 48.484 -99.200 -91.000 PHE 68 1.000 6.284 -19.602 38.692 -99.200 -91.000 PHE 69 1.000 13.762 -14.145 39.442 -99.200 -91.000 TRP 75 1.040 3.456 -14.445 45.607 -99.200 -91.000 TRP6 75 1.020 5.455 -14.542 46.865 -99.200 -91.000 TRP 77 1.040 2.054 -22.155 48.388 -99.200 -91.000 TRP6 77 1.020 3.481 -22.139 50.277 -99.200 -91.000 TYR 113 0.840 19.033 -18.502 32.278 -99.200 -91.000 HIS 114 0.900 19.127 -13.733 29.378 -99.200 -91.000 HIS 119 0.900 17.470 -12.311 43.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4xA1 ASP 1080 HA 0.04 -0.06 0.18 -0.75 4.63 4.04 2x4xA1 ASP 1080 HB2 0.03 -0.01 0.01 -0.04 2.71 2.69 2x4xA1 ASP 1080 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 2x4xA1 SER 1081 H 0.03 0.05 0.07 -0.55 8.46 8.07 2x4xA1 SER 1081 HA 0.04 0.06 0.36 -0.75 4.49 4.21 2x4xA1 SER 1081 HB2 0.03 0.04 0.07 -0.04 3.95 4.06 2x4xA1 SER 1081 HB3 0.03 -0.08 0.09 -0.04 3.93 3.93 2x4xA1 PRO 1082 HA 0.19 0.03 0.50 -0.51 4.44 4.64 2x4xA1 PRO 1082 HB2 0.07 0.00 0.00 -0.04 2.28 2.31 2x4xA1 PRO 1082 HB3 0.09 0.01 0.10 -0.04 2.02 2.18 2x4xA1 PRO 1082 HG2 0.03 0.00 0.08 -0.04 2.03 2.10 2x4xA1 PRO 1082 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 2x4xA1 PRO 1082 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 2x4xA1 PRO 1082 HD3 0.04 0.14 0.22 -0.04 3.65 4.01 2x4xA1 LEU 1083 H 0.23 0.09 0.16 -0.55 8.37 8.30 2x4xA1 LEU 1083 HA 0.03 0.15 0.69 -0.75 4.35 4.47 2x4xA1 LEU 1083 HB2 -0.33 -0.04 0.01 -0.04 1.64 1.24 2x4xA1 LEU 1083 HB3 -0.11 0.01 -0.02 -0.04 1.64 1.48 2x4xA1 LEU 1083 HG -0.08 -0.04 -0.07 -0.04 1.64 1.42 2x4xA1 LEU 1083 HD13 -0.01 0.07 -0.22 -0.04 0.93 0.72 2x4xA1 LEU 1083 HD23 -0.27 0.00 -0.14 -0.04 0.89 0.45 2x4xA1 ASP 1084 H 0.03 0.15 0.11 -0.55 8.40 8.15 2x4xA1 ASP 1084 HA 0.10 0.18 0.91 -0.75 4.63 5.06 2x4xA1 ASP 1084 HB2 0.04 0.01 0.00 -0.04 2.71 2.72 2x4xA1 ASP 1084 HB3 0.04 0.05 0.04 -0.04 2.70 2.80 2x4xA1 ALA 1085 H 0.06 0.10 0.10 -0.55 8.40 8.12 2x4xA1 ALA 1085 HA 0.02 0.05 0.27 -0.75 4.34 3.93 2x4xA1 ALA 1085 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 2x4xA1 LEU 1086 H -0.05 0.74 0.23 -0.55 8.37 8.74 2x4xA1 LEU 1086 HA -0.08 0.11 0.37 -0.75 4.35 4.00 2x4xA1 LEU 1086 HB2 -0.22 0.13 0.12 -0.04 1.64 1.63 2x4xA1 LEU 1086 HB3 -0.21 -0.01 0.16 -0.04 1.64 1.53 2x4xA1 LEU 1086 HG -0.15 -0.16 -0.47 -0.04 1.64 0.83 2x4xA1 LEU 1086 HD13 -0.64 -0.00 -0.06 -0.04 0.93 0.19 2x4xA1 LEU 1086 HD23 -0.09 0.06 0.05 -0.04 0.89 0.87 2x4xA1 ASP 1087 H -0.02 0.40 -0.33 -0.55 8.40 7.90 2x4xA1 ASP 1087 HA 0.01 0.07 0.67 -0.75 4.63 4.63 2x4xA1 ASP 1087 HB2 -0.03 0.01 0.06 -0.04 2.71 2.71 2x4xA1 ASP 1087 HB3 -0.02 0.07 -0.06 -0.04 2.70 2.64 2x4xA1 LEU 1088 H -0.01 0.14 0.21 -0.55 8.37 8.16 2x4xA1 LEU 1088 HA -0.04 0.25 0.93 -0.75 4.35 4.74 2x4xA1 LEU 1088 HB2 -0.07 0.05 0.17 -0.04 1.64 1.75 2x4xA1 LEU 1088 HB3 -0.15 -0.05 0.03 -0.04 1.64 1.44 2x4xA1 LEU 1088 HG 0.04 0.02 0.05 -0.04 1.64 1.71 2x4xA1 LEU 1088 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 2x4xA1 LEU 1088 HD23 0.01 0.00 -0.00 -0.04 0.89 0.85 2x4xA1 VAL 1089 H -0.10 0.71 0.34 -0.55 8.24 8.64 2x4xA1 VAL 1089 HA -0.05 0.07 0.96 -0.75 4.13 4.36 2x4xA1 VAL 1089 HB 0.01 0.09 -0.21 -0.04 2.12 1.97 2x4xA1 VAL 1089 HG13 -0.07 -0.01 -0.46 -0.04 0.97 0.38 2x4xA1 VAL 1089 HG23 -0.09 -0.01 -0.37 -0.04 0.95 0.44 2x4xA1 TRP 1090 H 0.22 0.81 0.20 -0.55 7.97 8.65 2x4xA1 TRP 1090 HA 0.09 0.08 0.53 -0.75 4.62 4.55 2x4xA1 TRP 1090 HB2 0.03 0.02 0.09 -0.04 3.23 3.33 2x4xA1 TRP 1090 HB3 0.05 -0.02 -0.15 -0.04 3.23 3.08 2x4xA1 TRP 1090 HD1 0.03 0.19 -0.25 -0.04 7.22 7.15 2x4xA1 TRP 1090 HE1 0.05 -0.17 -0.02 -0.04 10.20 10.03 2x4xA1 TRP 1090 HE3 0.04 -0.05 -0.58 -0.04 7.59 6.96 2x4xA1 TRP 1090 HZ2 -0.21 -0.08 0.02 -0.04 7.44 7.13 2x4xA1 TRP 1090 HZ3 -0.08 0.14 -0.14 -0.04 7.13 7.01 2x4xA1 TRP 1090 HH2 -0.24 0.01 -0.09 -0.04 7.19 6.83 2x4xA1 ALA 1091 H 0.33 0.55 0.11 -0.55 8.40 8.85 2x4xA1 ALA 1091 HA 0.16 0.32 0.92 -0.75 4.34 4.99 2x4xA1 ALA 1091 HB3 0.11 0.00 -0.15 -0.04 1.41 1.33 2x4xA1 LYS 1092 H 0.17 0.70 0.20 -0.55 8.42 8.93 2x4xA1 LYS 1092 HA 0.22 0.12 0.67 -0.75 4.32 4.57 2x4xA1 LYS 1092 HB2 0.14 -0.07 -0.10 -0.04 1.87 1.80 2x4xA1 LYS 1092 HB3 0.12 0.04 0.14 -0.04 1.79 2.05 2x4xA1 LYS 1092 HG2 0.08 -0.04 -0.10 -0.04 1.46 1.35 2x4xA1 LYS 1092 HG3 0.11 -0.04 -0.39 -0.04 1.46 1.10 2x4xA1 LYS 1092 HD2 0.14 0.21 -0.14 -0.04 1.69 1.87 2x4xA1 LYS 1092 HD3 0.11 -0.19 -0.14 -0.04 1.68 1.42 2x4xA1 LYS 1092 HE2 0.06 -0.09 -0.02 -0.04 2.99 2.90 2x4xA1 LYS 1092 HE3 0.05 -0.09 -0.08 -0.04 2.99 2.83 2x4xA1 CYS 1093 H 0.21 0.25 0.06 -0.55 8.50 8.47 2x4xA1 CYS 1093 HA 0.17 0.16 0.84 -0.75 4.58 4.99 2x4xA1 CYS 1093 HB2 0.24 0.01 0.01 -0.04 2.97 3.18 2x4xA1 CYS 1093 HB3 0.25 0.03 -0.01 -0.04 2.97 3.19 2x4xA1 ARG 1094 H 0.10 0.12 0.11 -0.55 8.46 8.24 2x4xA1 ARG 1094 HA 0.04 0.05 0.35 -0.75 4.34 4.03 2x4xA1 ARG 1094 HB2 0.04 0.04 0.12 -0.04 1.90 2.06 2x4xA1 ARG 1094 HB3 0.03 -0.02 0.14 -0.04 1.80 1.91 2x4xA1 ARG 1094 HG2 -0.02 0.03 -0.25 -0.04 1.67 1.39 2x4xA1 ARG 1094 HG3 0.01 0.00 0.02 -0.04 1.67 1.66 2x4xA1 ARG 1094 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 2x4xA1 ARG 1094 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 2x4xA1 GLY 1095 H -0.00 0.14 0.15 -0.55 8.43 8.18 2x4xA1 GLY 1095 HA2 -0.06 -0.03 0.37 -0.51 4.01 3.78 2x4xA1 GLY 1095 HA3 -0.17 0.07 0.39 -0.51 4.01 3.78 2x4xA1 TYR 1096 H 0.05 0.31 -0.74 -0.55 8.29 7.36 2x4xA1 TYR 1096 HA 0.01 0.08 0.83 -0.75 4.56 4.73 2x4xA1 TYR 1096 HB2 -0.02 -0.03 -0.03 -0.04 3.06 2.94 2x4xA1 TYR 1096 HB3 -0.01 0.10 0.03 -0.04 2.98 3.06 2x4xA1 TYR 1096 HD2 -0.06 -0.01 -0.04 -0.04 7.15 7.00 2x4xA1 TYR 1096 HE2 -0.08 -0.04 -0.03 -0.04 6.85 6.67 2x4xA1 PRO 1097 HA 0.09 0.10 0.53 -0.51 4.44 4.65 2x4xA1 PRO 1097 HB2 0.11 0.21 -0.08 -0.04 2.28 2.48 2x4xA1 PRO 1097 HB3 0.06 -0.01 -0.14 -0.04 2.02 1.89 2x4xA1 PRO 1097 HG2 0.15 0.06 -0.03 -0.04 2.03 2.17 2x4xA1 PRO 1097 HG3 0.10 -0.12 0.03 -0.04 2.03 2.00 2x4xA1 PRO 1097 HD2 0.25 0.09 0.12 -0.04 3.68 4.10 2x4xA1 PRO 1097 HD3 0.20 0.08 0.22 -0.04 3.65 4.10 2x4xA1 SER 1098 H 0.08 0.07 0.07 -0.55 8.46 8.13 2x4xA1 SER 1098 HA 0.27 0.13 0.22 -0.75 4.49 4.35 2x4xA1 SER 1098 HB2 -0.02 0.00 0.01 -0.04 3.95 3.91 2x4xA1 SER 1098 HB3 0.38 -0.06 -0.18 -0.04 3.93 4.02 2x4xA1 TYR 1099 H 0.48 0.35 0.20 -0.55 8.29 8.76 2x4xA1 TYR 1099 HA 0.28 0.18 0.87 -0.75 4.56 5.14 2x4xA1 TYR 1099 HB2 0.02 0.15 -0.13 -0.04 3.06 3.07 2x4xA1 TYR 1099 HB3 0.15 -0.03 0.05 -0.04 2.98 3.11 2x4xA1 TYR 1099 HD2 0.09 0.12 -0.12 -0.04 7.15 7.20 2x4xA1 TYR 1099 HE2 -0.02 -0.08 -0.19 -0.04 6.85 6.52 2x4xA1 PRO 1100 HA -0.39 0.19 0.52 -0.51 4.44 4.26 2x4xA1 PRO 1100 HB2 -0.11 -0.02 -0.05 -0.04 2.28 2.06 2x4xA1 PRO 1100 HB3 -0.42 0.03 0.02 -0.04 2.02 1.61 2x4xA1 PRO 1100 HG2 -0.33 0.05 -0.12 -0.04 2.03 1.58 2x4xA1 PRO 1100 HG3 -0.90 0.00 0.02 -0.04 2.03 1.12 2x4xA1 PRO 1100 HD2 -0.82 0.07 0.21 -0.04 3.68 3.10 2x4xA1 PRO 1100 HD3 -0.15 0.20 0.21 -0.04 3.65 3.87 2x4xA1 ALA 1101 H -0.06 0.49 0.43 -0.55 8.40 8.72 2x4xA1 ALA 1101 HA -0.09 0.11 0.72 -0.75 4.34 4.33 2x4xA1 ALA 1101 HB3 -0.33 -0.01 -0.24 -0.04 1.41 0.78 2x4xA1 LEU 1102 H -0.42 0.54 0.26 -0.55 8.37 8.21 2x4xA1 LEU 1102 HA -0.12 0.23 0.88 -0.75 4.35 4.59 2x4xA1 LEU 1102 HB2 -0.41 -0.01 -0.04 -0.04 1.64 1.13 2x4xA1 LEU 1102 HB3 -0.48 -0.01 0.13 -0.04 1.64 1.24 2x4xA1 LEU 1102 HG -0.18 0.08 -0.22 -0.04 1.64 1.29 2x4xA1 LEU 1102 HD13 -0.12 0.02 -0.14 -0.04 0.93 0.64 2x4xA1 LEU 1102 HD23 -0.34 -0.01 -0.05 -0.04 0.89 0.45 2x4xA1 ILE 1103 H -0.10 0.60 0.18 -0.55 8.25 8.38 2x4xA1 ILE 1103 HA -0.11 0.19 0.68 -0.75 4.18 4.19 2x4xA1 ILE 1103 HB -0.04 -0.06 0.18 -0.04 1.89 1.94 2x4xA1 ILE 1103 HG12 -0.11 -0.00 -0.17 -0.04 1.49 1.17 2x4xA1 ILE 1103 HG13 -0.10 0.11 -0.09 -0.04 1.21 1.08 2x4xA1 ILE 1103 HG23 0.10 -0.02 -0.25 -0.04 0.93 0.71 2x4xA1 ILE 1103 HD13 -0.17 0.01 -0.18 -0.04 0.88 0.50 2x4xA1 ILE 1104 H -0.07 0.84 0.35 -0.55 8.25 8.82 2x4xA1 ILE 1104 HA -0.03 0.09 0.82 -0.75 4.18 4.30 2x4xA1 ILE 1104 HB 0.09 -0.03 -0.08 -0.04 1.89 1.82 2x4xA1 ILE 1104 HG12 -0.12 0.07 -0.31 -0.04 1.49 1.09 2x4xA1 ILE 1104 HG13 0.11 0.02 -0.17 -0.04 1.21 1.13 2x4xA1 ILE 1104 HG23 0.11 0.01 -0.21 -0.04 0.93 0.80 2x4xA1 ILE 1104 HD13 -0.09 0.04 -0.13 -0.04 0.88 0.66 2x4xA1 ASP 1105 H -0.01 0.17 0.11 -0.55 8.40 8.12 2x4xA1 ASP 1105 HA 0.03 0.14 0.68 -0.75 4.63 4.71 2x4xA1 ASP 1105 HB2 0.01 -0.00 0.10 -0.04 2.71 2.78 2x4xA1 ASP 1105 HB3 0.00 0.03 0.15 -0.04 2.70 2.85 2x4xA1 PRO 1106 HA -0.02 0.10 0.33 -0.51 4.44 4.34 2x4xA1 PRO 1106 HB2 0.13 0.02 -0.01 -0.04 2.28 2.38 2x4xA1 PRO 1106 HB3 0.33 0.02 0.10 -0.04 2.02 2.42 2x4xA1 PRO 1106 HG2 0.22 0.04 0.12 -0.04 2.03 2.38 2x4xA1 PRO 1106 HG3 0.12 0.04 0.15 -0.04 2.03 2.30 2x4xA1 PRO 1106 HD2 0.07 0.03 0.24 -0.04 3.68 3.98 2x4xA1 PRO 1106 HD3 0.03 0.33 0.47 -0.04 3.65 4.44 2x4xA1 LYS 1107 H 0.03 0.03 -0.35 -0.55 8.42 7.57 2x4xA1 LYS 1107 HA 0.01 0.21 0.70 -0.75 4.32 4.49 2x4xA1 LYS 1107 HB2 0.02 -0.04 -0.00 -0.04 1.87 1.81 2x4xA1 LYS 1107 HB3 0.01 0.00 0.13 -0.04 1.79 1.89 2x4xA1 LYS 1107 HG2 0.02 0.05 -0.05 -0.04 1.46 1.43 2x4xA1 LYS 1107 HG3 0.04 -0.06 -0.08 -0.04 1.46 1.32 2x4xA1 LYS 1107 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 2x4xA1 LYS 1107 HD3 0.01 0.00 -0.00 -0.04 1.68 1.66 2x4xA1 LYS 1107 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2x4xA1 LYS 1107 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.95 2x4xA1 MET 1108 H -0.00 0.45 -0.46 -0.55 8.47 7.91 2x4xA1 MET 1108 HA 0.00 -0.01 0.36 -0.75 4.52 4.12 2x4xA1 MET 1108 HB2 -0.01 -0.01 0.03 -0.04 2.15 2.12 2x4xA1 MET 1108 HB3 -0.01 -0.09 0.11 -0.04 2.03 2.00 2x4xA1 MET 1108 HG2 -0.02 0.15 0.02 -0.04 2.63 2.73 2x4xA1 MET 1108 HG3 -0.02 0.01 -0.26 -0.04 2.56 2.25 2x4xA1 MET 1108 HE3 -0.02 0.03 -0.12 -0.04 2.10 1.94 2x4xA1 PRO 1109 HA -0.00 0.02 0.44 -0.51 4.44 4.39 2x4xA1 PRO 1109 HB2 -0.01 0.14 0.04 -0.04 2.28 2.42 2x4xA1 PRO 1109 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 2x4xA1 PRO 1109 HG2 0.01 0.06 0.06 -0.04 2.03 2.12 2x4xA1 PRO 1109 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2x4xA1 PRO 1109 HD2 -0.00 0.08 0.10 -0.04 3.68 3.81 2x4xA1 PRO 1109 HD3 0.00 0.12 0.18 -0.04 3.65 3.91 2x4xA1 ARG 1110 H -0.01 0.13 0.20 -0.55 8.46 8.23 2x4xA1 ARG 1110 HA -0.02 0.17 0.37 -0.75 4.34 4.10 2x4xA1 ARG 1110 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.86 2x4xA1 ARG 1110 HB3 -0.02 -0.01 0.11 -0.04 1.80 1.85 2x4xA1 ARG 1110 HG2 -0.01 -0.00 0.11 -0.04 1.67 1.73 2x4xA1 ARG 1110 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.62 2x4xA1 ARG 1110 HD2 -0.03 0.15 -0.05 -0.04 3.22 3.25 2x4xA1 ARG 1110 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 2x4xA1 GLU 1111 H -0.01 -0.01 -0.42 -0.55 8.60 7.62 2x4xA1 GLU 1111 HA -0.01 0.13 0.65 -0.75 4.29 4.30 2x4xA1 GLU 1111 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 2x4xA1 GLU 1111 HB3 0.00 -0.06 0.04 -0.04 1.99 1.94 2x4xA1 GLU 1111 HG2 0.00 0.25 -0.09 -0.04 2.34 2.46 2x4xA1 GLU 1111 HG3 0.02 -0.02 -0.02 -0.04 2.34 2.28 2x4xA1 GLY 1112 H -0.03 0.46 -0.43 -0.55 8.43 7.89 2x4xA1 GLY 1112 HA2 -0.06 0.09 0.28 -0.51 4.01 3.81 2x4xA1 GLY 1112 HA3 -0.10 0.13 0.70 -0.51 4.01 4.24 2x4xA1 MET 1113 H -0.17 0.34 0.22 -0.55 8.47 8.32 2x4xA1 MET 1113 HA -0.04 0.10 0.42 -0.75 4.52 4.25 2x4xA1 MET 1113 HB2 0.04 -0.00 0.11 -0.04 2.15 2.25 2x4xA1 MET 1113 HB3 0.00 0.09 0.00 -0.04 2.03 2.08 2x4xA1 MET 1113 HG2 -0.01 -0.01 -0.08 -0.04 2.63 2.49 2x4xA1 MET 1113 HG3 -0.04 -0.01 -0.04 -0.04 2.56 2.43 2x4xA1 MET 1113 HE3 -0.02 -0.00 -0.06 -0.04 2.10 1.97 2x4xA1 PHE 1114 H 0.19 0.20 0.13 -0.55 8.34 8.31 2x4xA1 PHE 1114 HA 0.05 0.32 0.67 -0.75 4.62 4.91 2x4xA1 PHE 1114 HB2 0.00 -0.03 0.03 -0.04 3.15 3.11 2x4xA1 PHE 1114 HB3 0.01 -0.13 -0.26 -0.04 3.06 2.64 2x4xA1 PHE 1114 HD2 0.02 0.04 -0.34 -0.04 7.28 6.95 2x4xA1 PHE 1114 HE2 0.01 0.03 -0.09 -0.04 7.38 7.29 2x4xA1 PHE 1114 HZ 0.01 -0.00 -0.07 -0.04 7.32 7.22 2x4xA1 HIS 1115 H 0.23 0.96 0.16 -0.55 8.41 9.20 2x4xA1 HIS 1115 HA -0.01 0.11 0.92 -0.75 4.63 4.90 2x4xA1 HIS 1115 HB2 0.06 -0.02 -0.00 -0.04 3.26 3.27 2x4xA1 HIS 1115 HB3 0.10 0.07 0.18 -0.04 3.20 3.51 2x4xA1 HIS 1115 HD2 0.14 0.02 -0.01 -0.04 6.97 7.08 2x4xA1 HIS 1115 HE1 0.15 -0.03 -0.02 -0.04 7.75 7.81 2x4xA1 HIS 1116 H -0.37 0.17 0.05 -0.55 8.41 7.72 2x4xA1 HIS 1116 HA -0.08 -0.01 0.33 -0.75 4.63 4.12 2x4xA1 HIS 1116 HB2 -0.23 0.13 0.14 -0.04 3.26 3.26 2x4xA1 HIS 1116 HB3 -0.12 0.10 0.30 -0.04 3.20 3.43 2x4xA1 HIS 1116 HD2 -1.26 -0.01 -0.12 -0.04 6.97 5.53 2x4xA1 HIS 1116 HE1 -0.06 -0.04 0.02 -0.04 7.75 7.63 2x4xA1 GLY 1117 H 0.07 0.02 -0.36 -0.55 8.43 7.61 2x4xA1 GLY 1117 HA2 -0.02 -0.05 0.22 -0.51 4.01 3.64 2x4xA1 GLY 1117 HA3 0.02 0.17 0.45 -0.51 4.01 4.14 2x4xA1 VAL 1118 H 0.16 0.46 -0.63 -0.55 8.24 7.67 2x4xA1 VAL 1118 HA 0.16 0.19 0.69 -0.75 4.13 4.42 2x4xA1 VAL 1118 HB 0.12 0.04 0.11 -0.04 2.12 2.34 2x4xA1 VAL 1118 HG13 0.09 0.01 -0.10 -0.04 0.97 0.94 2x4xA1 VAL 1118 HG23 -0.01 0.04 -0.17 -0.04 0.95 0.77 2x4xA1 PRO 1119 HA -0.36 0.16 0.55 -0.51 4.44 4.28 2x4xA1 PRO 1119 HB2 -0.08 0.01 -0.04 -0.04 2.28 2.13 2x4xA1 PRO 1119 HB3 -0.32 0.00 0.04 -0.04 2.02 1.70 2x4xA1 PRO 1119 HG2 0.08 0.01 0.09 -0.04 2.03 2.17 2x4xA1 PRO 1119 HG3 0.26 0.04 0.09 -0.04 2.03 2.39 2x4xA1 PRO 1119 HD2 0.10 0.09 0.19 -0.04 3.68 4.02 2x4xA1 PRO 1119 HD3 0.18 0.22 0.33 -0.04 3.65 4.34 2x4xA1 ILE 1120 H -0.14 0.44 0.32 -0.55 8.25 8.32 2x4xA1 ILE 1120 HA -0.00 0.19 0.77 -0.75 4.18 4.38 2x4xA1 ILE 1120 HB -0.03 -0.08 0.10 -0.04 1.89 1.84 2x4xA1 ILE 1120 HG12 0.05 0.05 -0.03 -0.04 1.49 1.53 2x4xA1 ILE 1120 HG13 0.02 -0.08 -0.06 -0.04 1.21 1.05 2x4xA1 ILE 1120 HG23 -0.01 0.04 -0.12 -0.04 0.93 0.79 2x4xA1 ILE 1120 HD13 0.13 0.03 -0.15 -0.04 0.88 0.85 2x4xA1 PRO 1121 HA 0.02 -0.01 0.30 -0.51 4.44 4.25 2x4xA1 PRO 1121 HB2 0.08 -0.00 -0.06 -0.04 2.28 2.25 2x4xA1 PRO 1121 HB3 0.06 0.03 0.03 -0.04 2.02 2.09 2x4xA1 PRO 1121 HG2 -0.19 0.04 0.03 -0.04 2.03 1.87 2x4xA1 PRO 1121 HG3 -0.06 0.04 0.03 -0.04 2.03 2.01 2x4xA1 PRO 1121 HD2 -0.10 0.05 0.16 -0.04 3.68 3.75 2x4xA1 PRO 1121 HD3 -0.04 0.30 0.25 -0.04 3.65 4.11 2x4xA1 VAL 1122 H 0.06 0.07 0.13 -0.55 8.24 7.95 2x4xA1 VAL 1122 HA 0.03 0.19 0.67 -0.75 4.13 4.27 2x4xA1 VAL 1122 HB 0.00 -0.08 0.05 -0.04 2.12 2.04 2x4xA1 VAL 1122 HG13 -0.05 0.05 -0.16 -0.04 0.97 0.77 2x4xA1 VAL 1122 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 2x4xA1 PRO 1123 HA -1.19 0.07 0.37 -0.51 4.44 3.18 2x4xA1 PRO 1123 HB2 -0.36 0.01 -0.02 -0.04 2.28 1.87 2x4xA1 PRO 1123 HB3 -0.95 -0.04 -0.01 -0.04 2.02 0.98 2x4xA1 PRO 1123 HG2 -0.19 0.06 0.01 -0.04 2.03 1.86 2x4xA1 PRO 1123 HG3 -0.33 0.03 -0.07 -0.04 2.03 1.62 2x4xA1 PRO 1123 HD2 -0.10 0.12 0.12 -0.04 3.68 3.77 2x4xA1 PRO 1123 HD3 -0.02 0.25 0.20 -0.04 3.65 4.05 2x4xA1 PRO 1124 HA -0.11 0.10 0.47 -0.51 4.44 4.40 2x4xA1 PRO 1124 HB2 -0.17 -0.35 0.06 -0.04 2.28 1.78 2x4xA1 PRO 1124 HB3 -0.07 0.06 0.15 -0.04 2.02 2.12 2x4xA1 PRO 1124 HG2 -0.19 0.02 0.11 -0.04 2.03 1.93 2x4xA1 PRO 1124 HG3 -0.01 0.14 0.13 -0.04 2.03 2.25 2x4xA1 PRO 1124 HD2 -1.29 0.03 0.20 -0.04 3.68 2.58 2x4xA1 PRO 1124 HD3 -0.33 0.34 0.24 -0.04 3.65 3.86 2x4xA1 LEU 1125 H -0.07 0.19 0.20 -0.55 8.37 8.15 2x4xA1 LEU 1125 HA -0.06 0.16 0.51 -0.75 4.35 4.21 2x4xA1 LEU 1125 HB2 -0.04 -0.04 0.15 -0.04 1.64 1.67 2x4xA1 LEU 1125 HB3 -0.03 0.02 0.04 -0.04 1.64 1.62 2x4xA1 LEU 1125 HG -0.04 0.03 0.13 -0.04 1.64 1.71 2x4xA1 LEU 1125 HD13 -0.02 0.01 0.04 -0.04 0.93 0.91 2x4xA1 LEU 1125 HD23 -0.04 0.02 0.05 -0.04 0.89 0.89 2x4xA1 GLU 1126 H -0.05 0.09 -0.18 -0.55 8.60 7.91 2x4xA1 GLU 1126 HA -0.03 0.09 0.37 -0.75 4.29 3.96 2x4xA1 GLU 1126 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 2x4xA1 GLU 1126 HB3 -0.03 -0.01 0.05 -0.04 1.99 1.96 2x4xA1 GLU 1126 HG2 0.01 0.03 -0.16 -0.04 2.34 2.18 2x4xA1 GLU 1126 HG3 0.00 -0.03 -0.02 -0.04 2.34 2.25 2x4xA1 VAL 1127 H -0.12 0.12 -0.28 -0.55 8.24 7.40 2x4xA1 VAL 1127 HA 0.08 0.04 0.50 -0.75 4.13 4.00 2x4xA1 VAL 1127 HB -0.46 0.19 0.06 -0.04 2.12 1.86 2x4xA1 VAL 1127 HG13 -0.38 0.01 -0.15 -0.04 0.97 0.41 2x4xA1 VAL 1127 HG23 -0.37 -0.01 0.03 -0.04 0.95 0.57 2x4xA1 LEU 1128 H -0.04 0.46 -0.24 -0.55 8.37 8.00 2x4xA1 LEU 1128 HA 0.33 0.02 0.39 -0.75 4.35 4.33 2x4xA1 LEU 1128 HB2 -0.02 0.13 0.17 -0.04 1.64 1.88 2x4xA1 LEU 1128 HB3 0.01 -0.05 0.03 -0.04 1.64 1.60 2x4xA1 LEU 1128 HG -0.09 0.21 -0.05 -0.04 1.64 1.67 2x4xA1 LEU 1128 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 2x4xA1 LEU 1128 HD23 0.12 -0.03 -0.02 -0.04 0.89 0.93 2x4xA1 LYS 1129 H -0.02 0.44 -0.21 -0.55 8.42 8.07 2x4xA1 LYS 1129 HA -0.09 0.03 0.38 -0.75 4.32 3.88 2x4xA1 LYS 1129 HB2 -0.04 0.05 0.10 -0.04 1.87 1.93 2x4xA1 LYS 1129 HB3 -0.04 0.10 0.12 -0.04 1.79 1.92 2x4xA1 LYS 1129 HG2 -0.06 -0.03 -0.05 -0.04 1.46 1.28 2x4xA1 LYS 1129 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.39 2x4xA1 LYS 1129 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2x4xA1 LYS 1129 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 2x4xA1 LYS 1129 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 2x4xA1 LYS 1129 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.90 2x4xA1 LEU 1130 H -0.02 0.45 -0.23 -0.55 8.37 8.03 2x4xA1 LEU 1130 HA -0.09 0.00 0.45 -0.75 4.35 3.96 2x4xA1 LEU 1130 HB2 0.07 0.16 0.21 -0.04 1.64 2.03 2x4xA1 LEU 1130 HB3 0.16 0.09 0.05 -0.04 1.64 1.90 2x4xA1 LEU 1130 HG 0.05 -0.01 0.03 -0.04 1.64 1.67 2x4xA1 LEU 1130 HD13 0.22 -0.01 -0.02 -0.04 0.93 1.07 2x4xA1 LEU 1130 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 2x4xA1 GLY 1131 H -0.37 0.48 -0.22 -0.55 8.43 7.77 2x4xA1 GLY 1131 HA2 -1.96 -0.00 0.38 -0.51 4.01 1.91 2x4xA1 GLY 1131 HA3 -2.73 0.09 0.28 -0.51 4.01 1.14 2x4xA1 GLU 1132 H -0.44 0.52 -0.06 -0.55 8.60 8.07 2x4xA1 GLU 1132 HA -0.30 0.01 0.45 -0.75 4.29 3.70 2x4xA1 GLU 1132 HB2 -0.19 0.00 0.12 -0.04 2.09 1.99 2x4xA1 GLU 1132 HB3 -0.18 0.13 0.17 -0.04 1.99 2.07 2x4xA1 GLU 1132 HG2 -0.12 0.01 -0.24 -0.04 2.34 1.95 2x4xA1 GLU 1132 HG3 -0.12 -0.04 0.03 -0.04 2.34 2.17 2x4xA1 GLN 1133 H -0.23 0.45 -0.26 -0.55 8.47 7.89 2x4xA1 GLN 1133 HA -0.11 0.02 0.51 -0.75 4.36 4.02 2x4xA1 GLN 1133 HB2 -0.09 -0.04 0.10 -0.04 2.15 2.08 2x4xA1 GLN 1133 HB3 -0.12 0.14 0.22 -0.04 2.02 2.22 2x4xA1 GLN 1133 HG2 -0.08 0.04 -0.32 -0.04 2.40 2.00 2x4xA1 GLN 1133 HG3 -0.06 -0.05 -0.01 -0.04 2.39 2.23 2x4xA1 GLN 1133 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 2x4xA1 GLN 1133 HE22 -0.03 -0.00 -0.04 -0.04 7.69 7.58 2x4xA1 MET 1134 H -0.26 0.69 0.01 -0.55 8.47 8.36 2x4xA1 MET 1134 HA -0.08 0.00 0.46 -0.75 4.52 4.14 2x4xA1 MET 1134 HB2 -0.28 0.05 0.12 -0.04 2.15 2.00 2x4xA1 MET 1134 HB3 -0.06 -0.03 -0.00 -0.04 2.03 1.90 2x4xA1 MET 1134 HG2 -0.02 -0.05 0.03 -0.04 2.63 2.54 2x4xA1 MET 1134 HG3 -0.11 0.19 0.10 -0.04 2.56 2.69 2x4xA1 MET 1134 HE3 0.12 0.01 0.02 -0.04 2.10 2.21 2x4xA1 THR 1135 H -0.30 0.73 -0.08 -0.55 8.28 8.09 2x4xA1 THR 1135 HA -0.11 0.09 0.44 -0.75 4.39 4.05 2x4xA1 THR 1135 HB -0.21 0.07 0.15 -0.04 4.32 4.29 2x4xA1 THR 1135 HG23 -0.09 0.02 -0.11 -0.04 1.22 1.00 2x4xA1 GLN 1136 H -0.13 0.47 -0.21 -0.55 8.47 8.06 2x4xA1 GLN 1136 HA -0.05 0.01 0.45 -0.75 4.36 4.01 2x4xA1 GLN 1136 HB2 -0.08 0.17 0.22 -0.04 2.15 2.42 2x4xA1 GLN 1136 HB3 -0.05 -0.04 0.00 -0.04 2.02 1.90 2x4xA1 GLN 1136 HG2 -0.07 -0.02 0.04 -0.04 2.40 2.31 2x4xA1 GLN 1136 HG3 -0.05 -0.05 0.04 -0.04 2.39 2.29 2x4xA1 GLN 1136 HE21 -0.05 -0.03 -0.08 -0.04 6.97 6.77 2x4xA1 GLN 1136 HE22 -0.04 -0.00 -0.01 -0.04 7.69 7.60 2x4xA1 GLU 1137 H -0.06 0.54 -0.02 -0.55 8.60 8.51 2x4xA1 GLU 1137 HA -0.03 0.02 0.44 -0.75 4.29 3.96 2x4xA1 GLU 1137 HB2 -0.02 -0.04 0.06 -0.04 2.09 2.04 2x4xA1 GLU 1137 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.97 2x4xA1 GLU 1137 HG2 -0.06 0.12 0.31 -0.04 2.34 2.67 2x4xA1 GLU 1137 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 2x4xA1 ALA 1138 H -0.04 0.44 -0.34 -0.55 8.40 7.92 2x4xA1 ALA 1138 HA -0.00 0.10 0.67 -0.75 4.34 4.36 2x4xA1 ALA 1138 HB3 0.00 -0.02 0.02 -0.04 1.41 1.38 2x4xA1 ARG 1139 H -0.02 0.33 -0.21 -0.55 8.46 8.00 2x4xA1 ARG 1139 HA -0.01 0.01 0.34 -0.75 4.34 3.92 2x4xA1 ARG 1139 HB2 -0.00 0.05 -0.12 -0.04 1.90 1.79 2x4xA1 ARG 1139 HB3 0.00 -0.09 0.29 -0.04 1.80 1.96 2x4xA1 ARG 1139 HG2 -0.01 -0.09 0.05 -0.04 1.67 1.58 2x4xA1 ARG 1139 HG3 -0.01 -0.04 0.09 -0.04 1.67 1.67 2x4xA1 ARG 1139 HD2 -0.02 -0.02 0.10 -0.04 3.22 3.24 2x4xA1 ARG 1139 HD3 -0.01 0.13 -0.08 -0.04 3.22 3.21 2x4xA1 GLU 1140 H -0.00 0.33 -0.12 -0.55 8.60 8.26 2x4xA1 GLU 1140 HA 0.04 0.06 0.34 -0.75 4.29 3.97 2x4xA1 GLU 1140 HB2 0.07 -0.10 0.11 -0.04 2.09 2.13 2x4xA1 GLU 1140 HB3 0.04 0.18 0.07 -0.04 1.99 2.24 2x4xA1 GLU 1140 HG2 0.03 0.06 -0.23 -0.04 2.34 2.15 2x4xA1 GLU 1140 HG3 0.05 -0.03 -0.22 -0.04 2.34 2.09 2x4xA1 HIS 1141 H 0.13 0.12 0.11 -0.55 8.41 8.22 2x4xA1 HIS 1141 HA -0.05 0.06 0.42 -0.75 4.63 4.31 2x4xA1 HIS 1141 HB2 -0.04 0.02 0.09 -0.04 3.26 3.29 2x4xA1 HIS 1141 HB3 -0.04 -0.04 0.13 -0.04 3.20 3.20 2x4xA1 HIS 1141 HD2 -0.67 -0.05 -0.19 -0.04 6.97 6.01 2x4xA1 HIS 1141 HE1 -0.09 -0.02 -0.01 -0.04 7.75 7.59 2x4xA1 LEU 1142 H -0.41 0.18 0.18 -0.55 8.37 7.76 2x4xA1 LEU 1142 HA 0.06 0.18 0.70 -0.75 4.35 4.54 2x4xA1 LEU 1142 HB2 0.04 -0.04 -0.02 -0.04 1.64 1.58 2x4xA1 LEU 1142 HB3 0.29 -0.04 -0.24 -0.04 1.64 1.60 2x4xA1 LEU 1142 HG -0.04 0.22 -0.28 -0.04 1.64 1.50 2x4xA1 LEU 1142 HD13 -0.05 0.02 -0.29 -0.04 0.93 0.57 2x4xA1 LEU 1142 HD23 0.09 0.02 -0.35 -0.04 0.89 0.61 2x4xA1 TYR 1143 H 0.31 0.78 0.22 -0.55 8.29 9.04 2x4xA1 TYR 1143 HA 0.03 0.08 0.69 -0.75 4.56 4.61 2x4xA1 TYR 1143 HB2 0.02 0.09 0.02 -0.04 3.06 3.15 2x4xA1 TYR 1143 HB3 -0.02 0.03 -0.10 -0.04 2.98 2.84 2x4xA1 TYR 1143 HD2 0.08 0.07 -0.10 -0.04 7.15 7.16 2x4xA1 TYR 1143 HE2 0.13 0.05 -0.05 -0.04 6.85 6.94 2x4xA1 LEU 1144 H -0.10 0.19 0.21 -0.55 8.37 8.12 2x4xA1 LEU 1144 HA -0.87 0.19 0.95 -0.75 4.35 3.87 2x4xA1 LEU 1144 HB2 -1.93 -0.04 0.08 -0.04 1.64 -0.29 2x4xA1 LEU 1144 HB3 -0.43 0.18 0.24 -0.04 1.64 1.58 2x4xA1 LEU 1144 HG -0.15 0.00 -0.29 -0.04 1.64 1.15 2x4xA1 LEU 1144 HD13 -1.14 0.03 -0.05 -0.04 0.93 -0.27 2x4xA1 LEU 1144 HD23 -0.55 -0.01 -0.13 -0.04 0.89 0.15 2x4xA1 VAL 1145 H -0.32 0.82 0.39 -0.55 8.24 8.57 2x4xA1 VAL 1145 HA -0.23 0.29 1.12 -0.75 4.13 4.55 2x4xA1 VAL 1145 HB -0.42 -0.03 -0.18 -0.04 2.12 1.45 2x4xA1 VAL 1145 HG13 -0.14 0.00 -0.37 -0.04 0.97 0.42 2x4xA1 VAL 1145 HG23 -0.60 0.02 -0.20 -0.04 0.95 0.13 2x4xA1 LEU 1146 H -0.43 0.66 0.27 -0.55 8.37 8.32 2x4xA1 LEU 1146 HA -0.77 0.21 0.92 -0.75 4.35 3.96 2x4xA1 LEU 1146 HB2 -1.08 -0.02 -0.07 -0.04 1.64 0.42 2x4xA1 LEU 1146 HB3 -0.64 -0.03 0.14 -0.04 1.64 1.07 2x4xA1 LEU 1146 HG -0.76 0.14 -0.27 -0.04 1.64 0.71 2x4xA1 LEU 1146 HD13 -1.74 0.04 -0.22 -0.04 0.93 -1.03 2x4xA1 LEU 1146 HD23 -0.62 -0.01 -0.06 -0.04 0.89 0.16 2x4xA1 PHE 1147 H -0.32 0.62 0.19 -0.55 8.34 8.28 2x4xA1 PHE 1147 HA -0.16 0.15 0.53 -0.75 4.62 4.40 2x4xA1 PHE 1147 HB2 -0.25 -0.15 0.12 -0.04 3.15 2.84 2x4xA1 PHE 1147 HB3 -0.07 -0.03 0.08 -0.04 3.06 2.99 2x4xA1 PHE 1147 HD2 -0.03 0.12 -0.22 -0.04 7.28 7.11 2x4xA1 PHE 1147 HE2 -0.01 0.08 -0.20 -0.04 7.38 7.22 2x4xA1 PHE 1147 HZ -0.01 -0.01 -0.24 -0.04 7.32 7.02 2x4xA1 PHE 1148 H 0.33 0.61 0.22 -0.55 8.34 8.94 2x4xA1 PHE 1148 HA -0.05 0.21 0.75 -0.75 4.62 4.77 2x4xA1 PHE 1148 HB2 -0.06 0.01 0.09 -0.04 3.15 3.16 2x4xA1 PHE 1148 HB3 -0.06 -0.03 0.25 -0.04 3.06 3.19 2x4xA1 PHE 1148 HD2 -0.13 -0.02 -0.25 -0.04 7.28 6.84 2x4xA1 PHE 1148 HE2 -0.21 0.03 -0.18 -0.04 7.38 6.98 2x4xA1 PHE 1148 HZ -0.59 0.01 -0.05 -0.04 7.32 6.65 2x4xA1 ASP 1149 H 0.14 -0.01 -0.57 -0.55 8.40 7.41 2x4xA1 ASP 1149 HA 0.24 0.19 0.59 -0.75 4.63 4.89 2x4xA1 ASP 1149 HB2 -0.08 -0.14 0.17 -0.04 2.71 2.61 2x4xA1 ASP 1149 HB3 -0.26 0.10 0.06 -0.04 2.70 2.57 2x4xA1 ASN 1150 H 0.02 0.10 0.14 -0.55 8.53 8.24 2x4xA1 ASN 1150 HA 0.02 0.16 0.29 -0.75 4.76 4.48 2x4xA1 ASN 1150 HB2 -0.01 -0.08 0.14 -0.04 2.88 2.89 2x4xA1 ASN 1150 HB3 0.00 0.05 -0.01 -0.04 2.79 2.80 2x4xA1 ASN 1150 HD21 0.03 0.01 0.04 -0.04 7.03 7.06 2x4xA1 ASN 1150 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 2x4xA1 LYS 1151 H -0.05 -0.02 -0.12 -0.55 8.42 7.68 2x4xA1 LYS 1151 HA -0.03 0.21 0.54 -0.75 4.32 4.29 2x4xA1 LYS 1151 HB2 -0.05 -0.06 -0.05 -0.04 1.87 1.66 2x4xA1 LYS 1151 HB3 -0.03 0.06 0.03 -0.04 1.79 1.82 2x4xA1 LYS 1151 HG2 -0.01 0.07 -0.06 -0.04 1.46 1.42 2x4xA1 LYS 1151 HG3 -0.02 -0.11 -0.05 -0.04 1.46 1.23 2x4xA1 LYS 1151 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 2x4xA1 LYS 1151 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 2x4xA1 LYS 1151 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.87 2x4xA1 LYS 1151 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 2x4xA1 ARG 1152 H -0.08 0.04 -0.63 -0.55 8.46 7.24 2x4xA1 ARG 1152 HA -0.21 0.22 0.27 -0.75 4.34 3.87 2x4xA1 ARG 1152 HB2 -0.19 0.11 0.12 -0.04 1.90 1.90 2x4xA1 ARG 1152 HB3 -0.38 -0.01 0.10 -0.04 1.80 1.47 2x4xA1 ARG 1152 HG2 -0.09 0.04 -0.30 -0.04 1.67 1.28 2x4xA1 ARG 1152 HG3 -0.14 -0.05 -0.07 -0.04 1.67 1.37 2x4xA1 ARG 1152 HD2 -0.14 0.08 0.03 -0.04 3.22 3.14 2x4xA1 ARG 1152 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.04 2x4xA1 THR 1153 H -0.12 -0.07 -0.01 -0.55 8.28 7.53 2x4xA1 THR 1153 HA -0.12 0.21 0.58 -0.75 4.39 4.31 2x4xA1 THR 1153 HB 0.04 0.07 0.06 -0.04 4.32 4.45 2x4xA1 THR 1153 HG23 -0.05 -0.03 -0.12 -0.04 1.22 0.98 2x4xA1 TRP 1154 H 0.23 0.11 0.19 -0.55 7.97 7.95 2x4xA1 TRP 1154 HA -0.18 0.34 0.91 -0.75 4.62 4.93 2x4xA1 TRP 1154 HB2 -0.05 -0.09 0.08 -0.04 3.23 3.13 2x4xA1 TRP 1154 HB3 -0.23 0.03 0.04 -0.04 3.23 3.03 2x4xA1 TRP 1154 HD1 -0.04 -0.07 0.06 -0.04 7.22 7.14 2x4xA1 TRP 1154 HE1 -0.06 0.03 0.01 -0.04 10.20 10.14 2x4xA1 TRP 1154 HE3 -0.35 0.07 -0.17 -0.04 7.59 7.10 2x4xA1 TRP 1154 HZ2 -0.09 0.06 -0.33 -0.04 7.44 7.03 2x4xA1 TRP 1154 HZ3 -0.25 -0.02 -0.22 -0.04 7.13 6.59 2x4xA1 TRP 1154 HH2 -0.14 0.22 -0.31 -0.04 7.19 6.91 2x4xA1 GLN 1155 H -0.11 0.65 0.36 -0.55 8.47 8.83 2x4xA1 GLN 1155 HA 0.16 0.05 0.20 -0.75 4.36 4.01 2x4xA1 GLN 1155 HB2 0.26 -0.04 -0.14 -0.04 2.15 2.19 2x4xA1 GLN 1155 HB3 0.17 0.07 -0.15 -0.04 2.02 2.06 2x4xA1 GLN 1155 HG2 0.25 0.16 0.15 -0.04 2.40 2.92 2x4xA1 GLN 1155 HG3 0.27 -0.04 -0.02 -0.04 2.39 2.56 2x4xA1 GLN 1155 HE21 0.16 -0.02 0.04 -0.04 6.97 7.11 2x4xA1 GLN 1155 HE22 0.16 -0.01 0.05 -0.04 7.69 7.84 2x4xA1 TRP 1156 H 0.34 0.18 0.12 -0.55 7.97 8.05 2x4xA1 TRP 1156 HA 0.04 0.40 0.93 -0.75 4.62 5.23 2x4xA1 TRP 1156 HB2 0.02 -0.03 0.09 -0.04 3.23 3.27 2x4xA1 TRP 1156 HB3 -0.01 0.02 -0.10 -0.04 3.23 3.10 2x4xA1 TRP 1156 HD1 0.01 -0.02 -0.12 -0.04 7.22 7.05 2x4xA1 TRP 1156 HE1 -0.08 0.25 -0.01 -0.04 10.20 10.31 2x4xA1 TRP 1156 HE3 -0.08 0.05 -0.50 -0.04 7.59 7.02 2x4xA1 TRP 1156 HZ2 -0.14 -0.01 -0.13 -0.04 7.44 7.13 2x4xA1 TRP 1156 HZ3 -0.12 0.07 -0.03 -0.04 7.13 7.01 2x4xA1 TRP 1156 HH2 -0.09 -0.01 0.01 -0.04 7.19 7.06 2x4xA1 LEU 1157 H 0.22 0.59 0.24 -0.55 8.37 8.87 2x4xA1 LEU 1157 HA 0.17 0.19 0.87 -0.75 4.35 4.83 2x4xA1 LEU 1157 HB2 0.11 -0.04 -0.12 -0.04 1.64 1.55 2x4xA1 LEU 1157 HB3 0.13 0.09 -0.10 -0.04 1.64 1.72 2x4xA1 LEU 1157 HG 0.12 -0.14 -0.64 -0.04 1.64 0.94 2x4xA1 LEU 1157 HD13 0.13 0.00 -0.30 -0.04 0.93 0.73 2x4xA1 LEU 1157 HD23 0.17 0.06 -0.05 -0.04 0.89 1.03 2x4xA1 PRO 1158 HA 0.21 0.32 0.64 -0.51 4.44 5.10 2x4xA1 PRO 1158 HB2 0.12 -0.16 -0.00 -0.04 2.28 2.20 2x4xA1 PRO 1158 HB3 0.11 0.13 0.07 -0.04 2.02 2.29 2x4xA1 PRO 1158 HG2 0.10 -0.01 0.01 -0.04 2.03 2.10 2x4xA1 PRO 1158 HG3 0.09 0.10 0.04 -0.04 2.03 2.22 2x4xA1 PRO 1158 HD2 0.13 0.12 0.19 -0.04 3.68 4.08 2x4xA1 PRO 1158 HD3 0.13 0.19 0.17 -0.04 3.65 4.10 2x4xA1 ARG 1159 H 0.31 0.22 0.16 -0.55 8.46 8.59 2x4xA1 ARG 1159 HA 0.11 0.06 0.39 -0.75 4.34 4.14 2x4xA1 ARG 1159 HB2 0.35 -0.03 0.10 -0.04 1.90 2.28 2x4xA1 ARG 1159 HB3 0.16 -0.04 0.07 -0.04 1.80 1.96 2x4xA1 ARG 1159 HG2 0.11 0.13 -0.15 -0.04 1.67 1.72 2x4xA1 ARG 1159 HG3 0.08 0.05 -0.24 -0.04 1.67 1.51 2x4xA1 ARG 1159 HD2 -0.04 -0.08 0.05 -0.04 3.22 3.10 2x4xA1 ARG 1159 HD3 0.12 -0.13 -0.04 -0.04 3.22 3.13 2x4xA1 THR 1160 H 0.11 0.03 -0.31 -0.55 8.28 7.56 2x4xA1 THR 1160 HA 0.06 0.15 0.31 -0.75 4.39 4.16 2x4xA1 THR 1160 HB 0.06 0.01 0.06 -0.04 4.32 4.41 2x4xA1 THR 1160 HG23 0.06 -0.00 0.02 -0.04 1.22 1.26 2x4xA1 LYS 1161 H 0.09 0.47 -0.53 -0.55 8.42 7.90 2x4xA1 LYS 1161 HA 0.08 0.16 0.81 -0.75 4.32 4.62 2x4xA1 LYS 1161 HB2 0.11 0.04 0.01 -0.04 1.87 2.00 2x4xA1 LYS 1161 HB3 0.12 0.05 0.23 -0.04 1.79 2.15 2x4xA1 LYS 1161 HG2 0.09 -0.11 -0.13 -0.04 1.46 1.27 2x4xA1 LYS 1161 HG3 0.10 -0.01 0.03 -0.04 1.46 1.55 2x4xA1 LYS 1161 HD2 0.09 0.05 -0.04 -0.04 1.69 1.75 2x4xA1 LYS 1161 HD3 0.08 0.11 -0.16 -0.04 1.68 1.67 2x4xA1 LYS 1161 HE2 0.07 -0.04 -0.11 -0.04 2.99 2.87 2x4xA1 LYS 1161 HE3 0.07 -0.03 -0.05 -0.04 2.99 2.94 2x4xA1 LEU 1162 H 0.05 0.55 -0.19 -0.55 8.37 8.23 2x4xA1 LEU 1162 HA 0.08 0.33 0.97 -0.75 4.35 4.97 2x4xA1 LEU 1162 HB2 -0.08 0.07 0.01 -0.04 1.64 1.60 2x4xA1 LEU 1162 HB3 -0.08 -0.07 -0.13 -0.04 1.64 1.32 2x4xA1 LEU 1162 HG 0.02 0.07 -0.38 -0.04 1.64 1.31 2x4xA1 LEU 1162 HD13 -0.31 -0.03 -0.21 -0.04 0.93 0.34 2x4xA1 LEU 1162 HD23 0.00 0.02 -0.24 -0.04 0.89 0.63 2x4xA1 VAL 1163 H 0.15 0.48 0.22 -0.55 8.24 8.54 2x4xA1 VAL 1163 HA 0.07 0.20 0.66 -0.75 4.13 4.31 2x4xA1 VAL 1163 HB 0.21 -0.09 0.02 -0.04 2.12 2.21 2x4xA1 VAL 1163 HG13 0.12 0.02 -0.11 -0.04 0.97 0.96 2x4xA1 VAL 1163 HG23 0.05 0.01 -0.21 -0.04 0.95 0.76 2x4xA1 PRO 1164 HA 0.04 0.19 0.55 -0.51 4.44 4.71 2x4xA1 PRO 1164 HB2 0.07 -0.09 0.03 -0.04 2.28 2.25 2x4xA1 PRO 1164 HB3 0.04 0.08 0.07 -0.04 2.02 2.16 2x4xA1 PRO 1164 HG2 0.04 0.03 0.06 -0.04 2.03 2.11 2x4xA1 PRO 1164 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 2x4xA1 PRO 1164 HD2 0.06 0.07 0.18 -0.04 3.68 3.95 2x4xA1 PRO 1164 HD3 0.03 0.24 0.09 -0.04 3.65 3.97 2x4xA1 LEU 1165 H -0.00 0.68 0.23 -0.55 8.37 8.73 2x4xA1 LEU 1165 HA 0.24 0.05 0.67 -0.75 4.35 4.55 2x4xA1 LEU 1165 HB2 -0.55 -0.05 -0.34 -0.04 1.64 0.65 2x4xA1 LEU 1165 HB3 -0.24 0.02 -0.34 -0.04 1.64 1.04 2x4xA1 LEU 1165 HG -0.23 -0.10 -0.03 -0.04 1.64 1.24 2x4xA1 LEU 1165 HD13 -1.33 0.01 -0.12 -0.04 0.93 -0.55 2x4xA1 LEU 1165 HD23 -0.38 0.02 -0.26 -0.04 0.89 0.23 2x4xA1 GLY 1166 H 0.24 0.11 0.10 -0.55 8.43 8.34 2x4xA1 GLY 1166 HA2 0.11 -0.00 0.22 -0.51 4.01 3.83 2x4xA1 GLY 1166 HA3 -0.02 0.17 0.32 -0.51 4.01 3.96 2x4xA1 VAL 1167 H 0.11 0.00 -0.33 -0.55 8.24 7.48 2x4xA1 VAL 1167 HA 0.04 0.25 0.77 -0.75 4.13 4.43 2x4xA1 VAL 1167 HB 0.07 -0.03 -0.06 -0.04 2.12 2.06 2x4xA1 VAL 1167 HG13 0.04 0.00 -0.08 -0.04 0.97 0.89 2x4xA1 VAL 1167 HG23 0.04 0.03 -0.24 -0.04 0.95 0.74 2x4xA1 ASN 1168 H 0.11 0.09 0.02 -0.55 8.53 8.20 2x4xA1 ASN 1168 HA 0.05 0.27 0.94 -0.75 4.76 5.26 2x4xA1 ASN 1168 HB2 0.04 0.16 -0.05 -0.04 2.88 2.99 2x4xA1 ASN 1168 HB3 0.05 -0.02 0.15 -0.04 2.79 2.93 2x4xA1 ASN 1168 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2x4xA1 ASN 1168 HD22 0.02 0.13 0.04 -0.04 7.74 7.89 2x4xA1 GLN 1169 H 0.05 0.29 0.06 -0.55 8.47 8.32 2x4xA1 GLN 1169 HA 0.10 0.08 0.29 -0.75 4.36 4.08 2x4xA1 GLN 1169 HB2 0.04 0.01 0.12 -0.04 2.15 2.28 2x4xA1 GLN 1169 HB3 0.04 0.05 -0.04 -0.04 2.02 2.03 2x4xA1 GLN 1169 HG2 0.11 -0.00 -0.01 -0.04 2.40 2.45 2x4xA1 GLN 1169 HG3 0.06 0.06 -0.02 -0.04 2.39 2.45 2x4xA1 GLN 1169 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 2x4xA1 GLN 1169 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 2x4xA1 ASP 1170 H 0.02 0.10 -0.13 -0.55 8.40 7.84 2x4xA1 ASP 1170 HA -0.02 0.13 0.52 -0.75 4.63 4.51 2x4xA1 ASP 1170 HB2 -0.00 -0.02 0.07 -0.04 2.71 2.72 2x4xA1 ASP 1170 HB3 -0.02 0.08 0.01 -0.04 2.70 2.72 2x4xA1 LEU 1171 H 0.00 0.05 -0.21 -0.55 8.37 7.67 2x4xA1 LEU 1171 HA -0.08 0.09 0.48 -0.75 4.35 4.09 2x4xA1 LEU 1171 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.68 2x4xA1 LEU 1171 HB3 0.04 0.06 0.16 -0.04 1.64 1.86 2x4xA1 LEU 1171 HG -0.03 0.02 -0.17 -0.04 1.64 1.42 2x4xA1 LEU 1171 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.78 2x4xA1 LEU 1171 HD23 0.04 0.01 0.00 -0.04 0.89 0.89 2x4xA1 ASP 1172 H 0.08 0.55 -0.07 -0.55 8.40 8.41 2x4xA1 ASP 1172 HA 0.11 0.03 0.37 -0.75 4.63 4.39 2x4xA1 ASP 1172 HB2 0.12 0.10 0.12 -0.04 2.71 3.02 2x4xA1 ASP 1172 HB3 0.08 0.02 -0.01 -0.04 2.70 2.76 2x4xA1 LYS 1173 H -0.05 0.54 -0.19 -0.55 8.42 8.16 2x4xA1 LYS 1173 HA -0.14 0.01 0.39 -0.75 4.32 3.81 2x4xA1 LYS 1173 HB2 -0.05 0.03 0.17 -0.04 1.87 1.97 2x4xA1 LYS 1173 HB3 -0.06 -0.02 0.01 -0.04 1.79 1.67 2x4xA1 LYS 1173 HG2 -0.05 -0.03 0.02 -0.04 1.46 1.36 2x4xA1 LYS 1173 HG3 -0.04 0.07 0.07 -0.04 1.46 1.52 2x4xA1 LYS 1173 HD2 -0.01 -0.06 -0.14 -0.04 1.69 1.43 2x4xA1 LYS 1173 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.59 2x4xA1 LYS 1173 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 2x4xA1 LYS 1173 HE3 0.02 -0.06 -0.06 -0.04 2.99 2.85 2x4xA1 GLU 1174 H -0.13 0.59 -0.13 -0.55 8.60 8.38 2x4xA1 GLU 1174 HA -0.13 0.02 0.49 -0.75 4.29 3.92 2x4xA1 GLU 1174 HB2 -0.10 -0.05 0.10 -0.04 2.09 2.00 2x4xA1 GLU 1174 HB3 -0.16 0.10 0.21 -0.04 1.99 2.09 2x4xA1 GLU 1174 HG2 -0.18 0.03 -0.39 -0.04 2.34 1.76 2x4xA1 GLU 1174 HG3 -0.11 -0.02 -0.03 -0.04 2.34 2.13 2x4xA1 LYS 1175 H -0.43 0.66 -0.03 -0.55 8.42 8.06 2x4xA1 LYS 1175 HA -0.51 -0.02 0.44 -0.75 4.32 3.49 2x4xA1 LYS 1175 HB2 -1.78 0.12 0.13 -0.04 1.87 0.30 2x4xA1 LYS 1175 HB3 -2.28 -0.05 -0.05 -0.04 1.79 -0.63 2x4xA1 LYS 1175 HG2 -0.75 0.22 0.01 -0.04 1.46 0.91 2x4xA1 LYS 1175 HG3 -2.13 -0.07 -0.07 -0.04 1.46 -0.85 2x4xA1 LYS 1175 HD2 -0.59 -0.04 -0.04 -0.04 1.69 0.98 2x4xA1 LYS 1175 HD3 -0.45 -0.01 -0.02 -0.04 1.68 1.15 2x4xA1 LYS 1175 HE2 -0.27 -0.02 -0.05 -0.04 2.99 2.61 2x4xA1 LYS 1175 HE3 -0.29 -0.00 -0.08 -0.04 2.99 2.58 2x4xA1 MET 1176 H -0.35 0.51 -0.24 -0.55 8.47 7.84 2x4xA1 MET 1176 HA -0.10 0.02 0.30 -0.75 4.52 3.98 2x4xA1 MET 1176 HB2 -0.17 0.09 0.13 -0.04 2.15 2.16 2x4xA1 MET 1176 HB3 -0.09 -0.05 0.06 -0.04 2.03 1.91 2x4xA1 MET 1176 HG2 0.04 -0.04 -0.05 -0.04 2.63 2.55 2x4xA1 MET 1176 HG3 0.17 0.01 -0.02 -0.04 2.56 2.68 2x4xA1 MET 1176 HE3 -0.52 0.02 -0.15 -0.04 2.10 1.41 2x4xA1 LEU 1177 H -0.17 0.44 -0.56 -0.55 8.37 7.54 2x4xA1 LEU 1177 HA -0.06 0.07 0.67 -0.75 4.35 4.28 2x4xA1 LEU 1177 HB2 -0.09 0.14 0.09 -0.04 1.64 1.75 2x4xA1 LEU 1177 HB3 -0.05 -0.06 0.14 -0.04 1.64 1.62 2x4xA1 LEU 1177 HG -0.08 0.21 0.03 -0.04 1.64 1.75 2x4xA1 LEU 1177 HD13 -0.05 -0.04 -0.00 -0.04 0.93 0.79 2x4xA1 LEU 1177 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 2x4xA1 GLU 1178 H -0.12 0.51 -0.21 -0.55 8.60 8.23 2x4xA1 GLU 1178 HA -0.06 0.03 0.34 -0.75 4.29 3.86 2x4xA1 GLU 1178 HB2 -0.07 0.17 0.17 -0.04 2.09 2.32 2x4xA1 GLU 1178 HB3 -0.02 -0.11 -0.03 -0.04 1.99 1.79 2x4xA1 GLU 1178 HG2 -0.07 -0.03 0.04 -0.04 2.34 2.24 2x4xA1 GLU 1178 HG3 -0.16 0.10 0.09 -0.04 2.34 2.32 2x4xA1 GLY 1179 H -0.01 0.15 -0.23 -0.55 8.43 7.79 2x4xA1 GLY 1179 HA2 0.04 -0.03 0.30 -0.51 4.01 3.81 2x4xA1 GLY 1179 HA3 0.03 -0.05 0.21 -0.51 4.01 3.69 2x4xA1 ARG 1180 H 0.03 0.04 0.21 -0.55 8.46 8.19 2x4xA1 ARG 1180 HA 0.00 0.20 0.40 -0.75 4.34 4.19 2x4xA1 ARG 1180 HB2 0.00 -0.01 0.07 -0.04 1.90 1.93 2x4xA1 ARG 1180 HB3 0.01 0.08 0.14 -0.04 1.80 1.98 2x4xA1 ARG 1180 HG2 0.02 -0.03 0.18 -0.04 1.67 1.80 2x4xA1 ARG 1180 HG3 0.01 -0.07 -0.00 -0.04 1.67 1.57 2x4xA1 ARG 1180 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 2x4xA1 ARG 1180 HD3 -0.00 0.07 0.05 -0.04 3.22 3.30 2x4xA1 LYS 1181 H 0.02 -0.01 0.04 -0.55 8.42 7.92 2x4xA1 LYS 1181 HA 0.01 0.29 0.94 -0.75 4.32 4.80 2x4xA1 LYS 1181 HB2 0.02 -0.06 0.11 -0.04 1.87 1.90 2x4xA1 LYS 1181 HB3 0.02 -0.11 0.12 -0.04 1.79 1.78 2x4xA1 LYS 1181 HG2 0.01 0.11 -0.00 -0.04 1.46 1.53 2x4xA1 LYS 1181 HG3 0.01 0.01 -0.06 -0.04 1.46 1.38 2x4xA1 LYS 1181 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2x4xA1 LYS 1181 HD3 0.01 0.06 0.01 -0.04 1.68 1.73 2x4xA1 LYS 1181 HE2 0.02 0.03 0.03 -0.04 2.99 3.02 2x4xA1 LYS 1181 HE3 0.02 -0.11 0.02 -0.04 2.99 2.89 2x4xA1 SER 1182 H 0.01 0.21 0.17 -0.55 8.46 8.31 2x4xA1 SER 1182 HA 0.01 0.18 0.37 -0.75 4.49 4.30 2x4xA1 SER 1182 HB2 0.01 0.08 0.15 -0.04 3.95 4.15 2x4xA1 SER 1182 HB3 0.01 -0.03 0.12 -0.04 3.93 3.99 2x4xA1 ASN 1183 H 0.02 0.08 -0.16 -0.55 8.53 7.93 2x4xA1 ASN 1183 HA 0.03 0.12 0.36 -0.75 4.76 4.51 2x4xA1 ASN 1183 HB2 0.03 0.06 0.05 -0.04 2.88 2.98 2x4xA1 ASN 1183 HB3 0.02 0.04 0.08 -0.04 2.79 2.89 2x4xA1 ASN 1183 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 2x4xA1 ASN 1183 HD22 0.03 0.04 -0.01 -0.04 7.74 7.76 2x4xA1 ILE 1184 H 0.04 0.11 -0.24 -0.55 8.25 7.61 2x4xA1 ILE 1184 HA 0.08 0.10 0.56 -0.75 4.18 4.17 2x4xA1 ILE 1184 HB 0.06 0.04 0.08 -0.04 1.89 2.03 2x4xA1 ILE 1184 HG12 0.08 0.06 0.03 -0.04 1.49 1.62 2x4xA1 ILE 1184 HG13 0.05 -0.14 0.06 -0.04 1.21 1.14 2x4xA1 ILE 1184 HG23 0.13 0.03 0.03 -0.04 0.93 1.08 2x4xA1 ILE 1184 HD13 0.06 -0.01 0.09 -0.04 0.88 0.97 2x4xA1 ARG 1185 H 0.04 0.39 -0.15 -0.55 8.46 8.18 2x4xA1 ARG 1185 HA 0.03 0.09 0.49 -0.75 4.34 4.20 2x4xA1 ARG 1185 HB2 0.01 0.03 0.11 -0.04 1.90 2.02 2x4xA1 ARG 1185 HB3 0.00 0.07 0.09 -0.04 1.80 1.93 2x4xA1 ARG 1185 HG2 0.01 -0.17 0.05 -0.04 1.67 1.52 2x4xA1 ARG 1185 HG3 0.02 0.09 -0.10 -0.04 1.67 1.64 2x4xA1 ARG 1185 HD2 -0.02 0.01 0.06 -0.04 3.22 3.23 2x4xA1 ARG 1185 HD3 -0.01 0.38 -0.07 -0.04 3.22 3.48 2x4xA1 LYS 1186 H 0.03 0.36 -0.22 -0.55 8.42 8.03 2x4xA1 LYS 1186 HA 0.03 0.06 0.55 -0.75 4.32 4.21 2x4xA1 LYS 1186 HB2 0.03 0.05 0.11 -0.04 1.87 2.02 2x4xA1 LYS 1186 HB3 0.03 0.05 0.14 -0.04 1.79 1.97 2x4xA1 LYS 1186 HG2 0.04 -0.01 -0.15 -0.04 1.46 1.29 2x4xA1 LYS 1186 HG3 0.04 -0.02 0.07 -0.04 1.46 1.50 2x4xA1 LYS 1186 HD2 0.03 0.00 -0.00 -0.04 1.69 1.67 2x4xA1 LYS 1186 HD3 0.02 0.00 0.00 -0.04 1.68 1.67 2x4xA1 LYS 1186 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2x4xA1 LYS 1186 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 2x4xA1 SER 1187 H 0.05 0.46 -0.06 -0.55 8.46 8.37 2x4xA1 SER 1187 HA 0.06 0.01 0.55 -0.75 4.49 4.35 2x4xA1 SER 1187 HB2 0.09 -0.02 0.18 -0.04 3.95 4.15 2x4xA1 SER 1187 HB3 0.12 0.13 0.23 -0.04 3.93 4.38 2x4xA1 VAL 1188 H 0.03 0.47 -0.25 -0.55 8.24 7.93 2x4xA1 VAL 1188 HA -0.47 0.02 0.50 -0.75 4.13 3.42 2x4xA1 VAL 1188 HB 0.02 0.13 0.23 -0.04 2.12 2.46 2x4xA1 VAL 1188 HG13 0.15 -0.01 -0.08 -0.04 0.97 0.98 2x4xA1 VAL 1188 HG23 0.07 0.03 0.04 -0.04 0.95 1.04 2x4xA1 GLN 1189 H -0.00 0.55 -0.04 -0.55 8.47 8.43 2x4xA1 GLN 1189 HA -0.05 0.00 0.48 -0.75 4.36 4.03 2x4xA1 GLN 1189 HB2 0.05 0.09 0.27 -0.04 2.15 2.51 2x4xA1 GLN 1189 HB3 0.11 -0.07 0.02 -0.04 2.02 2.04 2x4xA1 GLN 1189 HG2 -0.02 -0.07 0.07 -0.04 2.40 2.34 2x4xA1 GLN 1189 HG3 0.00 0.25 0.14 -0.04 2.39 2.74 2x4xA1 GLN 1189 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 2x4xA1 GLN 1189 HE22 -0.00 0.09 -0.04 -0.04 7.69 7.70 2x4xA1 ILE 1190 H 0.03 0.69 -0.05 -0.55 8.25 8.38 2x4xA1 ILE 1190 HA 0.13 -0.01 0.44 -0.75 4.18 3.98 2x4xA1 ILE 1190 HB 0.04 0.10 0.21 -0.04 1.89 2.19 2x4xA1 ILE 1190 HG12 0.06 -0.04 0.05 -0.04 1.49 1.52 2x4xA1 ILE 1190 HG13 0.06 0.06 0.08 -0.04 1.21 1.37 2x4xA1 ILE 1190 HG23 0.05 -0.00 -0.09 -0.04 0.93 0.84 2x4xA1 ILE 1190 HD13 0.04 -0.02 -0.02 -0.04 0.88 0.83 2x4xA1 ALA 1191 H -0.09 0.46 -0.29 -0.55 8.40 7.93 2x4xA1 ALA 1191 HA -0.01 0.15 0.37 -0.75 4.34 4.09 2x4xA1 ALA 1191 HB3 -0.23 0.00 0.10 -0.04 1.41 1.24 2x4xA1 TYR 1192 H -0.10 0.47 -0.21 -0.55 8.29 7.90 2x4xA1 TYR 1192 HA -0.45 -0.03 0.46 -0.75 4.56 3.79 2x4xA1 TYR 1192 HB2 -0.26 0.06 0.13 -0.04 3.06 2.95 2x4xA1 TYR 1192 HB3 -0.37 0.14 0.22 -0.04 2.98 2.93 2x4xA1 TYR 1192 HD2 -0.65 0.03 -0.08 -0.04 7.15 6.42 2x4xA1 TYR 1192 HE2 -0.00 -0.07 -0.04 -0.04 6.85 6.70 2x4xA1 HIS 1193 H -0.21 0.61 -0.01 -0.55 8.41 8.25 2x4xA1 HIS 1193 HA -0.20 -0.00 0.67 -0.75 4.63 4.34 2x4xA1 HIS 1193 HB2 -0.03 0.11 0.16 -0.04 3.26 3.46 2x4xA1 HIS 1193 HB3 -0.05 -0.05 0.07 -0.04 3.20 3.13 2x4xA1 HIS 1193 HD2 0.04 -0.01 -0.11 -0.04 6.97 6.85 2x4xA1 HIS 1193 HE1 0.14 -0.03 -0.02 -0.04 7.75 7.80 2x4xA1 ARG 1194 H -0.11 0.57 -0.20 -0.55 8.46 8.16 2x4xA1 ARG 1194 HA -0.10 -0.01 0.49 -0.75 4.34 3.97 2x4xA1 ARG 1194 HB2 -0.10 0.17 0.24 -0.04 1.90 2.17 2x4xA1 ARG 1194 HB3 -0.00 -0.04 0.04 -0.04 1.80 1.76 2x4xA1 ARG 1194 HG2 0.03 -0.07 0.04 -0.04 1.67 1.62 2x4xA1 ARG 1194 HG3 0.01 0.03 0.05 -0.04 1.67 1.73 2x4xA1 ARG 1194 HD2 0.07 0.10 -0.02 -0.04 3.22 3.33 2x4xA1 ARG 1194 HD3 0.11 0.02 -0.01 -0.04 3.22 3.30 2x4xA1 ALA 1195 H -0.65 0.52 -0.09 -0.55 8.40 7.63 2x4xA1 ALA 1195 HA -1.82 0.03 0.40 -0.75 4.34 2.20 2x4xA1 ALA 1195 HB3 -0.76 0.02 0.09 -0.04 1.41 0.73 2x4xA1 LEU 1196 H -0.49 0.52 -0.14 -0.55 8.37 7.71 2x4xA1 LEU 1196 HA -0.24 0.02 0.49 -0.75 4.35 3.86 2x4xA1 LEU 1196 HB2 -0.24 0.10 0.15 -0.04 1.64 1.61 2x4xA1 LEU 1196 HB3 -0.17 -0.04 0.06 -0.04 1.64 1.45 2x4xA1 LEU 1196 HG -0.95 0.18 0.06 -0.04 1.64 0.89 2x4xA1 LEU 1196 HD13 -0.14 -0.02 -0.00 -0.04 0.93 0.72 2x4xA1 LEU 1196 HD23 -0.37 -0.04 -0.07 -0.04 0.89 0.37 2x4xA1 GLN 1197 H -0.17 0.54 -0.18 -0.55 8.47 8.11 2x4xA1 GLN 1197 HA -0.06 0.01 0.56 -0.75 4.36 4.11 2x4xA1 GLN 1197 HB2 -0.06 0.14 0.17 -0.04 2.15 2.37 2x4xA1 GLN 1197 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.92 2x4xA1 GLN 1197 HG2 -0.04 -0.06 0.04 -0.04 2.40 2.31 2x4xA1 GLN 1197 HG3 -0.05 0.16 0.09 -0.04 2.39 2.56 2x4xA1 GLN 1197 HE21 -0.00 -0.05 -0.09 -0.04 6.97 6.79 2x4xA1 GLN 1197 HE22 -0.01 0.08 -0.34 -0.04 7.69 7.38 2x4xA1 HIS 1198 H -0.06 0.54 -0.14 -0.55 8.41 8.21 2x4xA1 HIS 1198 HA 0.01 0.01 0.50 -0.75 4.63 4.39 2x4xA1 HIS 1198 HB2 0.14 0.00 0.12 -0.04 3.26 3.48 2x4xA1 HIS 1198 HB3 -0.13 0.18 0.21 -0.04 3.20 3.41 2x4xA1 HIS 1198 HD2 0.05 0.01 -0.20 -0.04 6.97 6.78 2x4xA1 HIS 1198 HE1 0.09 0.01 -0.05 -0.04 7.75 7.75 2x4xA1 ARG 1199 H -0.02 0.48 -0.13 -0.55 8.46 8.23 2x4xA1 ARG 1199 HA -0.04 0.03 0.44 -0.75 4.34 4.01 2x4xA1 ARG 1199 HB2 -0.03 0.01 0.14 -0.04 1.90 1.98 2x4xA1 ARG 1199 HB3 -0.08 0.13 0.16 -0.04 1.80 1.97 2x4xA1 ARG 1199 HG2 -0.05 -0.01 -0.20 -0.04 1.67 1.37 2x4xA1 ARG 1199 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.65 2x4xA1 ARG 1199 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 2x4xA1 ARG 1199 HD3 -0.04 -0.01 0.03 -0.04 3.22 3.16 2x4xA1 SER 1200 H -0.08 0.55 -0.14 -0.55 8.46 8.24 2x4xA1 SER 1200 HA -0.06 0.00 0.45 -0.75 4.49 4.13 2x4xA1 SER 1200 HB2 -0.06 0.12 0.21 -0.04 3.95 4.19 2x4xA1 SER 1200 HB3 -0.05 0.05 0.03 -0.04 3.93 3.92 2x4xA1 LYS 1201 H -0.09 0.56 -0.16 -0.55 8.42 8.18 2x4xA1 LYS 1201 HA -0.05 -0.10 0.43 -0.75 4.32 3.84 2x4xA1 LYS 1201 HB2 -0.11 0.16 0.21 -0.04 1.87 2.08 2x4xA1 LYS 1201 HB3 -0.05 -0.01 -0.01 -0.04 1.79 1.68 2x4xA1 LYS 1201 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.38 2x4xA1 LYS 1201 HG3 -0.03 0.00 0.05 -0.04 1.46 1.44 2x4xA1 LYS 1201 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 2x4xA1 LYS 1201 HD3 0.02 -0.02 0.00 -0.04 1.68 1.63 2x4xA1 LYS 1201 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.89 2x4xA1 LYS 1201 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.90 2x4xA1 VAL 1202 H -0.19 0.50 -0.10 -0.55 8.24 7.90 2x4xA1 VAL 1202 HA -0.08 0.14 0.49 -0.75 4.13 3.93 2x4xA1 VAL 1202 HB -0.13 0.09 0.17 -0.04 2.12 2.21 2x4xA1 VAL 1202 HG13 -0.09 -0.03 -0.15 -0.04 0.97 0.66 2x4xA1 VAL 1202 HG23 -0.10 0.03 0.05 -0.04 0.95 0.89 2x4xA1 GLN 1203 H -0.11 0.40 -0.32 -0.55 8.47 7.89 2x4xA1 GLN 1203 HA -0.19 0.09 0.58 -0.75 4.36 4.08 2x4xA1 GLN 1203 HB2 -0.08 0.04 0.07 -0.04 2.15 2.13 2x4xA1 GLN 1203 HB3 -0.08 -0.08 0.12 -0.04 2.02 1.94 2x4xA1 GLN 1203 HG2 -0.12 -0.04 -0.08 -0.04 2.40 2.12 2x4xA1 GLN 1203 HG3 -0.07 0.27 0.05 -0.04 2.39 2.60 2x4xA1 GLN 1203 HE21 -0.03 -0.05 -0.00 -0.04 6.97 6.84 2x4xA1 GLN 1203 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 2x4xA1 GLY 1204 H -0.08 0.36 -0.50 -0.55 8.43 7.67 2x4xA1 GLY 1204 HA2 -0.04 0.03 0.30 -0.51 4.01 3.79 2x4xA1 GLY 1204 HA3 -0.05 0.02 0.48 -0.51 4.01 3.95 2x4xA1 GLU 1205 H -0.05 0.49 -0.00 -0.55 8.60 8.50 2x4xA1 GLU 1205 HA -0.03 0.19 0.67 -0.75 4.29 4.36 2x4xA1 GLU 1205 HB2 -0.04 -0.03 0.04 -0.04 2.09 2.01 2x4xA1 GLU 1205 HB3 -0.03 -0.06 0.02 -0.04 1.99 1.88 2x4xA1 GLU 1205 HG2 -0.04 0.04 -0.23 -0.04 2.34 2.07 2x4xA1 GLU 1205 HG3 -0.05 0.04 -0.71 -0.04 2.34 1.58