============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 5 0.840 16.863 29.548 17.399 -99.200 -91.000 TYR 13 0.840 19.987 46.376 24.067 -99.200 -91.000 PHE 24 1.000 17.550 46.796 32.613 -99.200 -91.000 HIS 33 0.900 18.793 50.185 35.818 -99.200 -91.000 HIS 37 0.900 21.679 53.566 38.024 -99.200 -91.000 PHE 43 1.000 9.033 60.746 29.327 -99.200 -91.000 PHE 52 1.000 4.285 62.448 36.329 -99.200 -91.000 HIS 57 0.900 4.751 54.356 35.643 -99.200 -91.000 HIS 61 0.900 -0.355 63.533 37.200 -99.200 -91.000 HIS 65 0.900 -3.956 67.453 36.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f2iG1 ASN 1093 HA 0.01 -0.01 0.23 -0.75 4.76 4.23 1f2iG1 ASN 1093 HB2 0.02 0.09 0.07 -0.04 2.88 3.01 1f2iG1 ASN 1093 HB3 0.02 -0.13 -0.01 -0.04 2.79 2.63 1f2iG1 ASN 1093 HD21 0.01 0.07 0.02 -0.04 7.03 7.09 1f2iG1 ASN 1093 HD22 0.01 0.04 0.00 -0.04 7.74 7.75 1f2iG1 LEU 1094 H 0.01 0.17 0.11 -0.55 8.37 8.11 1f2iG1 LEU 1094 HA 0.04 0.16 0.56 -0.75 4.35 4.35 1f2iG1 LEU 1094 HB2 -0.03 0.02 0.10 -0.04 1.64 1.69 1f2iG1 LEU 1094 HB3 -0.00 -0.00 0.07 -0.04 1.64 1.66 1f2iG1 LEU 1094 HG -0.00 0.02 0.07 -0.04 1.64 1.69 1f2iG1 LEU 1094 HD13 -0.15 0.00 0.07 -0.04 0.93 0.81 1f2iG1 LEU 1094 HD23 -0.04 0.00 0.01 -0.04 0.89 0.82 1f2iG1 LEU 1095 H 0.03 0.03 -0.37 -0.55 8.37 7.52 1f2iG1 LEU 1095 HA 0.04 0.17 0.60 -0.75 4.35 4.41 1f2iG1 LEU 1095 HB2 0.02 -0.03 0.03 -0.04 1.64 1.61 1f2iG1 LEU 1095 HB3 0.02 0.05 -0.02 -0.04 1.64 1.65 1f2iG1 LEU 1095 HG 0.02 -0.06 -0.02 -0.04 1.64 1.53 1f2iG1 LEU 1095 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 1f2iG1 LEU 1095 HD23 0.02 0.02 0.01 -0.04 0.89 0.90 1f2iG1 ASN 1096 H 0.06 0.20 -0.28 -0.55 8.53 7.96 1f2iG1 ASN 1096 HA 0.03 0.16 0.66 -0.75 4.76 4.85 1f2iG1 ASN 1096 HB2 0.04 0.14 0.01 -0.04 2.88 3.03 1f2iG1 ASN 1096 HB3 0.02 -0.02 0.11 -0.04 2.79 2.86 1f2iG1 ASN 1096 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.95 1f2iG1 ASN 1096 HD22 0.03 0.12 0.02 -0.04 7.74 7.87 1f2iG1 TYR 1097 H 0.16 0.04 -0.55 -0.55 8.29 7.40 1f2iG1 TYR 1097 HA 0.00 0.04 0.45 -0.75 4.56 4.31 1f2iG1 TYR 1097 HB2 0.00 -0.02 0.08 -0.04 3.06 3.09 1f2iG1 TYR 1097 HB3 0.00 0.10 0.05 -0.04 2.98 3.09 1f2iG1 TYR 1097 HD2 0.00 -0.00 -0.12 -0.04 7.15 6.98 1f2iG1 TYR 1097 HE2 0.00 -0.04 -0.07 -0.04 6.85 6.71 1f2iG1 VAL 1098 H -0.54 0.22 0.17 -0.55 8.24 7.54 1f2iG1 VAL 1098 HA -0.19 0.13 0.82 -0.75 4.13 4.13 1f2iG1 VAL 1098 HB -0.16 0.03 -0.11 -0.04 2.12 1.84 1f2iG1 VAL 1098 HG13 -0.07 0.01 -0.08 -0.04 0.97 0.79 1f2iG1 VAL 1098 HG23 -0.15 0.03 0.07 -0.04 0.95 0.86 1f2iG1 VAL 1099 H -0.17 0.12 0.07 -0.55 8.24 7.71 1f2iG1 VAL 1099 HA -0.22 0.09 0.42 -0.75 4.13 3.66 1f2iG1 VAL 1099 HB -0.02 -0.04 0.09 -0.04 2.12 2.11 1f2iG1 VAL 1099 HG13 0.05 0.03 -0.06 -0.04 0.97 0.95 1f2iG1 VAL 1099 HG23 0.09 -0.00 0.04 -0.04 0.95 1.04 1f2iG1 PRO 1100 HA -0.07 0.00 0.44 -0.51 4.44 4.30 1f2iG1 PRO 1100 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.21 1f2iG1 PRO 1100 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 1f2iG1 PRO 1100 HG2 0.05 -0.00 0.08 -0.04 2.03 2.12 1f2iG1 PRO 1100 HG3 -0.04 0.08 0.12 -0.04 2.03 2.15 1f2iG1 PRO 1100 HD2 0.05 0.03 0.19 -0.04 3.68 3.91 1f2iG1 PRO 1100 HD3 -0.17 0.18 0.29 -0.04 3.65 3.91 1f2iG1 LYS 1101 H -0.03 0.09 0.18 -0.55 8.42 8.10 1f2iG1 LYS 1101 HA -0.00 0.03 0.51 -0.75 4.32 4.10 1f2iG1 LYS 1101 HB2 -0.01 -0.03 0.17 -0.04 1.87 1.96 1f2iG1 LYS 1101 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 1f2iG1 LYS 1101 HG2 -0.01 0.05 0.06 -0.04 1.46 1.52 1f2iG1 LYS 1101 HG3 -0.02 0.00 0.09 -0.04 1.46 1.49 1f2iG1 LYS 1101 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1f2iG1 LYS 1101 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.65 1f2iG1 LYS 1101 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 1f2iG1 LYS 1101 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1f2iG1 MET 1102 H 0.02 0.16 0.25 -0.55 8.47 8.36 1f2iG1 MET 1102 HA 0.00 0.21 0.83 -0.75 4.52 4.81 1f2iG1 MET 1102 HB2 0.03 0.01 0.03 -0.04 2.15 2.18 1f2iG1 MET 1102 HB3 0.01 -0.08 0.01 -0.04 2.03 1.93 1f2iG1 MET 1102 HG2 0.00 -0.01 -0.05 -0.04 2.63 2.53 1f2iG1 MET 1102 HG3 0.01 0.09 -0.42 -0.04 2.56 2.20 1f2iG1 MET 1102 HE3 -0.01 -0.02 -0.02 -0.04 2.10 2.01 1f2iG1 ARG 1103 H 0.01 0.20 -0.12 -0.55 8.46 8.00 1f2iG1 ARG 1103 HA 0.08 0.15 0.23 -0.75 4.34 4.05 1f2iG1 ARG 1103 HB2 -0.02 0.01 -0.05 -0.04 1.90 1.80 1f2iG1 ARG 1103 HB3 -0.03 -0.08 -0.19 -0.04 1.80 1.46 1f2iG1 ARG 1103 HG2 -0.03 -0.09 -0.30 -0.04 1.67 1.20 1f2iG1 ARG 1103 HG3 -0.00 0.11 -0.49 -0.04 1.67 1.25 1f2iG1 ARG 1103 HD2 -0.05 -0.00 -0.14 -0.04 3.22 2.99 1f2iG1 ARG 1103 HD3 -0.12 0.05 -0.08 -0.04 3.22 3.03 1f2iG1 PRO 1104 HA -0.08 0.13 0.61 -0.51 4.44 4.60 1f2iG1 PRO 1104 HB2 -0.43 0.01 -0.01 -0.04 2.28 1.80 1f2iG1 PRO 1104 HB3 -0.13 0.02 0.10 -0.04 2.02 1.97 1f2iG1 PRO 1104 HG2 -0.02 0.06 0.06 -0.04 2.03 2.09 1f2iG1 PRO 1104 HG3 -0.01 0.01 0.03 -0.04 2.03 2.01 1f2iG1 PRO 1104 HD2 0.24 0.27 0.27 -0.04 3.68 4.41 1f2iG1 PRO 1104 HD3 0.08 0.02 -0.29 -0.04 3.65 3.42 1f2iG1 TYR 1105 H 0.23 0.52 -0.14 -0.55 8.29 8.35 1f2iG1 TYR 1105 HA 0.06 0.17 0.76 -0.75 4.56 4.79 1f2iG1 TYR 1105 HB2 0.14 -0.04 -0.05 -0.04 3.06 3.08 1f2iG1 TYR 1105 HB3 0.09 -0.02 -0.06 -0.04 2.98 2.96 1f2iG1 TYR 1105 HD2 0.05 0.15 -0.21 -0.04 7.15 7.10 1f2iG1 TYR 1105 HE2 0.03 0.09 0.02 -0.04 6.85 6.95 1f2iG1 ALA 1106 H 0.06 0.27 0.10 -0.55 8.40 8.28 1f2iG1 ALA 1106 HA 0.08 0.12 0.80 -0.75 4.34 4.58 1f2iG1 ALA 1106 HB3 0.03 0.03 -0.00 -0.04 1.41 1.43 1f2iG1 CYS 1107 H 0.10 0.71 0.27 -0.55 8.50 9.03 1f2iG1 CYS 1107 HA 0.20 -0.03 0.37 -0.75 4.58 4.37 1f2iG1 CYS 1107 HB2 0.19 -0.05 0.09 -0.04 2.97 3.16 1f2iG1 CYS 1107 HB3 0.15 0.17 0.12 -0.04 2.97 3.37 1f2iG1 PRO 1108 HA 0.05 0.13 0.41 -0.51 4.44 4.52 1f2iG1 PRO 1108 HB2 0.05 -0.01 -0.01 -0.04 2.28 2.27 1f2iG1 PRO 1108 HB3 0.06 0.04 0.11 -0.04 2.02 2.19 1f2iG1 PRO 1108 HG2 0.11 -0.03 0.07 -0.04 2.03 2.15 1f2iG1 PRO 1108 HG3 0.09 0.02 0.07 -0.04 2.03 2.18 1f2iG1 PRO 1108 HD2 0.20 0.00 0.23 -0.04 3.68 4.07 1f2iG1 PRO 1108 HD3 0.13 0.21 0.20 -0.04 3.65 4.14 1f2iG1 VAL 1109 H 0.08 0.04 -0.24 -0.55 8.24 7.57 1f2iG1 VAL 1109 HA -0.02 0.02 0.52 -0.75 4.13 3.90 1f2iG1 VAL 1109 HB -0.14 0.00 0.10 -0.04 2.12 2.04 1f2iG1 VAL 1109 HG13 -0.17 -0.04 -0.11 -0.04 0.97 0.61 1f2iG1 VAL 1109 HG23 -0.13 0.01 0.03 -0.04 0.95 0.82 1f2iG1 GLU 1110 H -0.01 0.13 0.23 -0.55 8.60 8.40 1f2iG1 GLU 1110 HA 0.00 0.17 0.34 -0.75 4.29 4.05 1f2iG1 GLU 1110 HB2 -0.01 -0.07 0.11 -0.04 2.09 2.07 1f2iG1 GLU 1110 HB3 -0.00 0.02 0.03 -0.04 1.99 1.99 1f2iG1 GLU 1110 HG2 0.00 0.09 0.18 -0.04 2.34 2.57 1f2iG1 GLU 1110 HG3 -0.00 -0.03 0.08 -0.04 2.34 2.35 1f2iG1 SER 1111 H -0.03 0.01 -0.25 -0.55 8.46 7.65 1f2iG1 SER 1111 HA -0.01 0.18 0.60 -0.75 4.49 4.51 1f2iG1 SER 1111 HB2 -0.01 0.01 0.11 -0.04 3.95 4.02 1f2iG1 SER 1111 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 1f2iG1 CYS 1112 H -0.01 0.57 -0.48 -0.55 8.50 8.04 1f2iG1 CYS 1112 HA 0.04 0.13 0.99 -0.75 4.58 4.98 1f2iG1 CYS 1112 HB2 -0.03 -0.03 -0.05 -0.04 2.97 2.82 1f2iG1 CYS 1112 HB3 0.05 0.09 0.11 -0.04 2.97 3.18 1f2iG1 ASP 1113 H 0.03 0.13 0.08 -0.55 8.40 8.10 1f2iG1 ASP 1113 HA 0.00 0.28 0.68 -0.75 4.63 4.84 1f2iG1 ASP 1113 HB2 -0.02 0.01 0.14 -0.04 2.71 2.80 1f2iG1 ASP 1113 HB3 -0.00 0.03 0.01 -0.04 2.70 2.70 1f2iG1 ARG 1114 H 0.03 0.02 -0.31 -0.55 8.46 7.65 1f2iG1 ARG 1114 HA -0.21 0.09 0.54 -0.75 4.34 4.02 1f2iG1 ARG 1114 HB2 -0.20 -0.04 0.05 -0.04 1.90 1.67 1f2iG1 ARG 1114 HB3 -0.63 0.03 -0.01 -0.04 1.80 1.15 1f2iG1 ARG 1114 HG2 0.08 -0.07 0.01 -0.04 1.67 1.64 1f2iG1 ARG 1114 HG3 0.19 0.01 0.00 -0.04 1.67 1.83 1f2iG1 ARG 1114 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 1f2iG1 ARG 1114 HD3 -0.24 0.04 0.04 -0.04 3.22 3.01 1f2iG1 ARG 1115 H -0.43 0.26 0.26 -0.55 8.46 8.00 1f2iG1 ARG 1115 HA -0.03 0.22 0.74 -0.75 4.34 4.51 1f2iG1 ARG 1115 HB2 -0.12 -0.06 0.01 -0.04 1.90 1.69 1f2iG1 ARG 1115 HB3 -0.03 0.13 -0.12 -0.04 1.80 1.74 1f2iG1 ARG 1115 HG2 -0.02 -0.01 -0.16 -0.04 1.67 1.44 1f2iG1 ARG 1115 HG3 -0.07 0.11 -0.36 -0.04 1.67 1.31 1f2iG1 ARG 1115 HD2 -0.03 -0.01 -0.06 -0.04 3.22 3.08 1f2iG1 ARG 1115 HD3 -0.04 -0.06 -0.04 -0.04 3.22 3.04 1f2iG1 PHE 1116 H 0.25 0.59 0.16 -0.55 8.34 8.78 1f2iG1 PHE 1116 HA 0.02 0.22 1.00 -0.75 4.62 5.11 1f2iG1 PHE 1116 HB2 0.04 0.05 -0.00 -0.04 3.15 3.19 1f2iG1 PHE 1116 HB3 -0.00 -0.17 0.11 -0.04 3.06 2.96 1f2iG1 PHE 1116 HD2 -0.03 0.08 -0.09 -0.04 7.28 7.19 1f2iG1 PHE 1116 HE2 -0.30 0.01 -0.11 -0.04 7.38 6.94 1f2iG1 PHE 1116 HZ -0.47 0.00 -0.06 -0.04 7.32 6.76 1f2iG1 SER 1117 H 0.20 0.10 0.22 -0.55 8.46 8.44 1f2iG1 SER 1117 HA 0.16 0.20 0.63 -0.75 4.49 4.74 1f2iG1 SER 1117 HB2 0.09 -0.12 0.23 -0.04 3.95 4.11 1f2iG1 SER 1117 HB3 0.08 0.00 0.07 -0.04 3.93 4.05 1f2iG1 ARG 1118 H 0.06 0.04 0.13 -0.55 8.46 8.13 1f2iG1 ARG 1118 HA -0.14 0.32 0.98 -0.75 4.34 4.74 1f2iG1 ARG 1118 HB2 -0.07 -0.04 0.11 -0.04 1.90 1.86 1f2iG1 ARG 1118 HB3 -0.14 -0.12 0.10 -0.04 1.80 1.60 1f2iG1 ARG 1118 HG2 -0.02 0.07 0.03 -0.04 1.67 1.71 1f2iG1 ARG 1118 HG3 0.02 0.03 -0.21 -0.04 1.67 1.47 1f2iG1 ARG 1118 HD2 -0.00 0.09 0.00 -0.04 3.22 3.27 1f2iG1 ARG 1118 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 1f2iG1 SER 1119 H -0.64 0.24 0.17 -0.55 8.46 7.69 1f2iG1 SER 1119 HA -0.85 0.14 0.43 -0.75 4.49 3.46 1f2iG1 SER 1119 HB2 -0.76 0.11 0.09 -0.04 3.95 3.34 1f2iG1 SER 1119 HB3 -0.36 -0.00 0.15 -0.04 3.93 3.67 1f2iG1 ASP 1120 H -0.21 0.11 -0.05 -0.55 8.40 7.71 1f2iG1 ASP 1120 HA -0.11 0.13 0.42 -0.75 4.63 4.31 1f2iG1 ASP 1120 HB2 -0.08 0.04 0.00 -0.04 2.71 2.63 1f2iG1 ASP 1120 HB3 -0.08 0.07 0.09 -0.04 2.70 2.74 1f2iG1 GLU 1121 H -0.20 0.06 -0.53 -0.55 8.60 7.39 1f2iG1 GLU 1121 HA -0.20 0.07 0.37 -0.75 4.29 3.78 1f2iG1 GLU 1121 HB2 -0.13 0.22 0.14 -0.04 2.09 2.28 1f2iG1 GLU 1121 HB3 -0.28 0.05 -0.01 -0.04 1.99 1.71 1f2iG1 GLU 1121 HG2 -0.03 0.06 0.04 -0.04 2.34 2.37 1f2iG1 GLU 1121 HG3 -0.07 -0.06 0.01 -0.04 2.34 2.18 1f2iG1 LEU 1122 H -0.32 0.29 -0.13 -0.55 8.37 7.66 1f2iG1 LEU 1122 HA -0.85 0.05 0.38 -0.75 4.35 3.18 1f2iG1 LEU 1122 HB2 0.07 0.06 -0.00 -0.04 1.64 1.73 1f2iG1 LEU 1122 HB3 -0.09 0.07 0.13 -0.04 1.64 1.71 1f2iG1 LEU 1122 HG 0.04 -0.01 -0.36 -0.04 1.64 1.27 1f2iG1 LEU 1122 HD13 0.18 -0.01 -0.11 -0.04 0.93 0.95 1f2iG1 LEU 1122 HD23 0.19 0.01 -0.23 -0.04 0.89 0.82 1f2iG1 THR 1123 H -0.14 0.50 -0.14 -0.55 8.28 7.95 1f2iG1 THR 1123 HA -0.02 0.02 0.32 -0.75 4.39 3.96 1f2iG1 THR 1123 HB -0.06 0.09 0.11 -0.04 4.32 4.41 1f2iG1 THR 1123 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.08 1f2iG1 ARG 1124 H -0.13 0.33 -0.37 -0.55 8.46 7.74 1f2iG1 ARG 1124 HA -0.01 0.09 0.54 -0.75 4.34 4.20 1f2iG1 ARG 1124 HB2 -0.12 0.13 0.16 -0.04 1.90 2.03 1f2iG1 ARG 1124 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.69 1f2iG1 ARG 1124 HG2 -0.03 -0.03 0.06 -0.04 1.67 1.62 1f2iG1 ARG 1124 HG3 -0.09 0.23 0.10 -0.04 1.67 1.87 1f2iG1 ARG 1124 HD2 -0.06 -0.01 0.03 -0.04 3.22 3.14 1f2iG1 ARG 1124 HD3 -0.08 -0.10 0.05 -0.04 3.22 3.05 1f2iG1 HIS 1125 H -0.14 0.44 -0.04 -0.55 8.41 8.12 1f2iG1 HIS 1125 HA -0.09 0.02 0.43 -0.75 4.63 4.24 1f2iG1 HIS 1125 HB2 -0.21 -0.01 0.11 -0.04 3.26 3.10 1f2iG1 HIS 1125 HB3 -0.37 0.14 0.21 -0.04 3.20 3.13 1f2iG1 HIS 1125 HD2 0.17 0.02 -0.23 -0.04 6.97 6.87 1f2iG1 HIS 1125 HE1 0.18 0.00 -0.01 -0.04 7.75 7.88 1f2iG1 ILE 1126 H 0.04 0.65 -0.09 -0.55 8.25 8.30 1f2iG1 ILE 1126 HA 0.07 -0.01 0.45 -0.75 4.18 3.94 1f2iG1 ILE 1126 HB 0.04 0.17 0.07 -0.04 1.89 2.13 1f2iG1 ILE 1126 HG12 0.24 -0.08 0.07 -0.04 1.49 1.68 1f2iG1 ILE 1126 HG13 0.15 0.19 0.01 -0.04 1.21 1.53 1f2iG1 ILE 1126 HG23 0.09 -0.02 -0.03 -0.04 0.93 0.93 1f2iG1 ILE 1126 HD13 0.09 -0.00 -0.04 -0.04 0.88 0.89 1f2iG1 ARG 1127 H -0.06 0.41 -0.58 -0.55 8.46 7.67 1f2iG1 ARG 1127 HA -0.03 -0.08 0.44 -0.75 4.34 3.93 1f2iG1 ARG 1127 HB2 -0.02 0.39 0.20 -0.04 1.90 2.43 1f2iG1 ARG 1127 HB3 -0.00 0.07 0.14 -0.04 1.80 1.97 1f2iG1 ARG 1127 HG2 0.00 -0.13 0.07 -0.04 1.67 1.57 1f2iG1 ARG 1127 HG3 0.01 0.10 0.11 -0.04 1.67 1.85 1f2iG1 ARG 1127 HD2 0.09 0.09 0.18 -0.04 3.22 3.53 1f2iG1 ARG 1127 HD3 0.05 0.01 0.04 -0.04 3.22 3.28 1f2iG1 ILE 1128 H -0.31 0.59 -0.42 -0.55 8.25 7.56 1f2iG1 ILE 1128 HA -0.13 0.05 0.48 -0.75 4.18 3.84 1f2iG1 ILE 1128 HB -0.81 0.11 0.18 -0.04 1.89 1.33 1f2iG1 ILE 1128 HG12 -0.12 -0.04 0.05 -0.04 1.49 1.33 1f2iG1 ILE 1128 HG13 -0.22 0.05 0.14 -0.04 1.21 1.13 1f2iG1 ILE 1128 HG23 -0.16 -0.02 -0.06 -0.04 0.93 0.65 1f2iG1 ILE 1128 HD13 -0.19 -0.03 0.06 -0.04 0.88 0.67 1f2iG1 HIS 1129 H -0.40 0.23 -0.08 -0.55 8.41 7.62 1f2iG1 HIS 1129 HA -0.03 0.10 0.52 -0.75 4.63 4.46 1f2iG1 HIS 1129 HB2 -0.01 0.09 0.15 -0.04 3.26 3.45 1f2iG1 HIS 1129 HB3 -0.00 -0.03 0.05 -0.04 3.20 3.18 1f2iG1 HIS 1129 HD2 0.06 -0.04 0.08 -0.04 6.97 7.03 1f2iG1 HIS 1129 HE1 0.04 -0.01 -0.03 -0.04 7.75 7.71 1f2iG1 THR 1130 H 0.03 0.37 0.04 -0.55 8.28 8.17 1f2iG1 THR 1130 HA 0.04 0.13 0.58 -0.75 4.39 4.38 1f2iG1 THR 1130 HB 0.01 -0.00 0.08 -0.04 4.32 4.37 1f2iG1 THR 1130 HG23 0.05 0.04 0.02 -0.04 1.22 1.28 1f2iG1 GLY 1131 H -0.01 0.29 -0.48 -0.55 8.43 7.68 1f2iG1 GLY 1131 HA2 -0.01 0.06 0.26 -0.51 4.01 3.81 1f2iG1 GLY 1131 HA3 -0.01 0.03 0.36 -0.51 4.01 3.88 1f2iG1 GLN 1132 H -0.01 -0.03 -0.29 -0.55 8.47 7.60 1f2iG1 GLN 1132 HA -0.02 0.10 0.48 -0.75 4.36 4.16 1f2iG1 GLN 1132 HB2 -0.01 -0.07 0.07 -0.04 2.15 2.10 1f2iG1 GLN 1132 HB3 -0.03 -0.01 -0.09 -0.04 2.02 1.85 1f2iG1 GLN 1132 HG2 -0.03 0.00 -0.04 -0.04 2.40 2.29 1f2iG1 GLN 1132 HG3 -0.01 0.10 -0.10 -0.04 2.39 2.33 1f2iG1 GLN 1132 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 1f2iG1 GLN 1132 HE22 -0.05 0.01 -0.04 -0.04 7.69 7.56 1f2iG1 LYS 1133 H -0.03 0.19 -0.03 -0.55 8.42 8.00 1f2iG1 LYS 1133 HA 0.07 0.11 0.48 -0.75 4.32 4.23 1f2iG1 LYS 1133 HB2 -0.03 0.00 0.04 -0.04 1.87 1.85 1f2iG1 LYS 1133 HB3 0.01 -0.10 -0.31 -0.04 1.79 1.35 1f2iG1 LYS 1133 HG2 0.01 -0.14 -0.35 -0.04 1.46 0.94 1f2iG1 LYS 1133 HG3 -0.01 0.13 -0.59 -0.04 1.46 0.94 1f2iG1 LYS 1133 HD2 -0.07 -0.00 -0.09 -0.04 1.69 1.49 1f2iG1 LYS 1133 HD3 -0.13 0.13 -0.24 -0.04 1.68 1.40 1f2iG1 LYS 1133 HE2 -0.04 0.10 -0.08 -0.04 2.99 2.92 1f2iG1 LYS 1133 HE3 -0.08 -0.02 -0.03 -0.04 2.99 2.82 1f2iG1 PRO 1134 HA -0.20 0.11 0.47 -0.51 4.44 4.32 1f2iG1 PRO 1134 HB2 -0.66 -0.01 0.01 -0.04 2.28 1.57 1f2iG1 PRO 1134 HB3 -0.26 0.01 0.05 -0.04 2.02 1.77 1f2iG1 PRO 1134 HG2 -1.15 -0.03 -0.04 -0.04 2.03 0.77 1f2iG1 PRO 1134 HG3 -0.22 0.02 0.01 -0.04 2.03 1.80 1f2iG1 PRO 1134 HD2 0.09 0.17 0.22 -0.04 3.68 4.12 1f2iG1 PRO 1134 HD3 -0.05 0.09 -0.26 -0.04 3.65 3.40 1f2iG1 PHE 1135 H 0.05 0.41 -0.24 -0.55 8.34 8.01 1f2iG1 PHE 1135 HA 0.05 0.16 0.83 -0.75 4.62 4.90 1f2iG1 PHE 1135 HB2 0.14 -0.04 -0.14 -0.04 3.15 3.07 1f2iG1 PHE 1135 HB3 0.05 -0.01 -0.07 -0.04 3.06 2.99 1f2iG1 PHE 1135 HD2 0.04 0.10 -0.33 -0.04 7.28 7.05 1f2iG1 PHE 1135 HE2 -0.00 0.17 -0.11 -0.04 7.38 7.40 1f2iG1 PHE 1135 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 1f2iG1 GLN 1136 H 0.18 0.20 0.15 -0.55 8.47 8.45 1f2iG1 GLN 1136 HA 0.23 0.39 0.88 -0.75 4.36 5.10 1f2iG1 GLN 1136 HB2 0.06 0.09 -0.35 -0.04 2.15 1.90 1f2iG1 GLN 1136 HB3 0.06 -0.04 -0.08 -0.04 2.02 1.92 1f2iG1 GLN 1136 HG2 0.07 -0.05 -0.50 -0.04 2.40 1.88 1f2iG1 GLN 1136 HG3 0.06 0.04 -0.42 -0.04 2.39 2.03 1f2iG1 GLN 1136 HE21 0.01 0.00 -0.09 -0.04 6.97 6.84 1f2iG1 GLN 1136 HE22 0.02 -0.05 -0.13 -0.04 7.69 7.48 1f2iG1 CYS 1137 H 0.22 0.52 0.14 -0.55 8.50 8.83 1f2iG1 CYS 1137 HA 0.14 0.12 0.68 -0.75 4.58 4.76 1f2iG1 CYS 1137 HB2 0.27 0.12 0.09 -0.04 2.97 3.42 1f2iG1 CYS 1137 HB3 0.28 -0.04 0.24 -0.04 2.97 3.40 1f2iG1 ARG 1138 H 0.07 0.24 0.17 -0.55 8.46 8.38 1f2iG1 ARG 1138 HA 0.03 0.12 0.30 -0.75 4.34 4.04 1f2iG1 ARG 1138 HB2 0.01 0.00 0.03 -0.04 1.90 1.91 1f2iG1 ARG 1138 HB3 0.01 0.04 0.14 -0.04 1.80 1.96 1f2iG1 ARG 1138 HG2 0.03 0.03 0.03 -0.04 1.67 1.72 1f2iG1 ARG 1138 HG3 0.05 0.02 0.12 -0.04 1.67 1.82 1f2iG1 ARG 1138 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 1f2iG1 ARG 1138 HD3 0.03 0.01 0.04 -0.04 3.22 3.25 1f2iG1 ILE 1139 H 0.03 -0.14 -0.77 -0.55 8.25 6.82 1f2iG1 ILE 1139 HA -0.09 0.23 0.76 -0.75 4.18 4.33 1f2iG1 ILE 1139 HB -0.46 -0.13 0.13 -0.04 1.89 1.39 1f2iG1 ILE 1139 HG12 -0.13 0.08 -0.05 -0.04 1.49 1.34 1f2iG1 ILE 1139 HG13 -0.06 -0.15 -0.12 -0.04 1.21 0.85 1f2iG1 ILE 1139 HG23 -0.63 0.03 -0.10 -0.04 0.93 0.20 1f2iG1 ILE 1139 HD13 -0.05 0.01 0.02 -0.04 0.88 0.82 1f2iG1 CYS 1140 H 0.10 0.02 0.08 -0.55 8.50 8.15 1f2iG1 CYS 1140 HA 0.06 0.24 0.72 -0.75 4.58 4.84 1f2iG1 CYS 1140 HB2 0.19 0.06 0.14 -0.04 2.97 3.32 1f2iG1 CYS 1140 HB3 0.40 0.01 0.06 -0.04 2.97 3.40 1f2iG1 MET 1141 H 0.07 0.25 -0.26 -0.55 8.47 7.98 1f2iG1 MET 1141 HA 0.06 0.13 0.24 -0.75 4.52 4.19 1f2iG1 MET 1141 HB2 0.02 0.13 -0.16 -0.04 2.15 2.11 1f2iG1 MET 1141 HB3 0.02 -0.04 0.11 -0.04 2.03 2.07 1f2iG1 MET 1141 HG2 0.02 0.04 -0.26 -0.04 2.63 2.39 1f2iG1 MET 1141 HG3 0.01 0.04 -0.25 -0.04 2.56 2.32 1f2iG1 MET 1141 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 1f2iG1 ARG 1142 H 0.11 -0.09 -0.23 -0.55 8.46 7.71 1f2iG1 ARG 1142 HA -0.09 0.17 0.67 -0.75 4.34 4.34 1f2iG1 ARG 1142 HB2 0.00 0.04 -0.01 -0.04 1.90 1.89 1f2iG1 ARG 1142 HB3 -0.09 -0.11 0.00 -0.04 1.80 1.56 1f2iG1 ARG 1142 HG2 -0.71 0.13 -0.08 -0.04 1.67 0.97 1f2iG1 ARG 1142 HG3 -0.21 0.03 0.07 -0.04 1.67 1.51 1f2iG1 ARG 1142 HD2 -0.19 -0.06 -0.05 -0.04 3.22 2.88 1f2iG1 ARG 1142 HD3 -0.21 0.01 -0.01 -0.04 3.22 2.96 1f2iG1 ASN 1143 H -0.24 0.15 0.20 -0.55 8.53 8.09 1f2iG1 ASN 1143 HA 0.02 0.37 0.97 -0.75 4.76 5.37 1f2iG1 ASN 1143 HB2 -0.12 -0.07 0.12 -0.04 2.88 2.77 1f2iG1 ASN 1143 HB3 -0.04 0.17 0.07 -0.04 2.79 2.95 1f2iG1 ASN 1143 HD21 -0.02 -0.06 -0.07 -0.04 7.03 6.84 1f2iG1 ASN 1143 HD22 -0.03 0.19 -0.00 -0.04 7.74 7.86 1f2iG1 PHE 1144 H 0.28 0.65 0.26 -0.55 8.34 8.97 1f2iG1 PHE 1144 HA 0.04 0.19 0.83 -0.75 4.62 4.93 1f2iG1 PHE 1144 HB2 0.13 -0.01 -0.10 -0.04 3.15 3.12 1f2iG1 PHE 1144 HB3 0.08 -0.15 0.03 -0.04 3.06 2.97 1f2iG1 PHE 1144 HD2 0.01 0.02 -0.19 -0.04 7.28 7.07 1f2iG1 PHE 1144 HE2 -0.17 -0.00 -0.11 -0.04 7.38 7.06 1f2iG1 PHE 1144 HZ -1.14 -0.01 -0.09 -0.04 7.32 6.03 1f2iG1 SER 1145 H 0.23 0.13 0.16 -0.55 8.46 8.43 1f2iG1 SER 1145 HA 0.20 0.21 0.84 -0.75 4.49 4.98 1f2iG1 SER 1145 HB2 0.09 0.08 0.13 -0.04 3.95 4.20 1f2iG1 SER 1145 HB3 0.08 0.10 0.07 -0.04 3.93 4.14 1f2iG1 ARG 1146 H 0.21 0.07 0.01 -0.55 8.46 8.21 1f2iG1 ARG 1146 HA -0.10 0.28 0.96 -0.75 4.34 4.73 1f2iG1 ARG 1146 HB2 -0.19 -0.15 0.03 -0.04 1.90 1.54 1f2iG1 ARG 1146 HB3 -0.25 -0.04 0.09 -0.04 1.80 1.56 1f2iG1 ARG 1146 HG2 0.07 0.16 -0.43 -0.04 1.67 1.42 1f2iG1 ARG 1146 HG3 0.22 0.01 -0.06 -0.04 1.67 1.80 1f2iG1 ARG 1146 HD2 -0.04 0.04 -0.01 -0.04 3.22 3.16 1f2iG1 ARG 1146 HD3 0.06 0.07 -0.05 -0.04 3.22 3.26 1f2iG1 SER 1147 H -0.74 0.23 0.12 -0.55 8.46 7.53 1f2iG1 SER 1147 HA -0.96 0.14 0.39 -0.75 4.49 3.30 1f2iG1 SER 1147 HB2 -1.02 0.09 0.08 -0.04 3.95 3.06 1f2iG1 SER 1147 HB3 -0.43 -0.02 0.12 -0.04 3.93 3.55 1f2iG1 ASP 1148 H -0.36 0.12 -0.04 -0.55 8.40 7.57 1f2iG1 ASP 1148 HA -0.20 0.12 0.41 -0.75 4.63 4.21 1f2iG1 ASP 1148 HB2 -0.20 0.08 0.01 -0.04 2.71 2.56 1f2iG1 ASP 1148 HB3 -0.21 0.05 0.09 -0.04 2.70 2.58 1f2iG1 HIS 1149 H -0.38 0.08 -0.31 -0.55 8.41 7.26 1f2iG1 HIS 1149 HA -0.10 0.10 0.38 -0.75 4.63 4.26 1f2iG1 HIS 1149 HB2 -0.03 0.02 0.02 -0.04 3.26 3.24 1f2iG1 HIS 1149 HB3 0.01 0.07 0.04 -0.04 3.20 3.28 1f2iG1 HIS 1149 HD2 0.02 -0.01 0.01 -0.04 6.97 6.93 1f2iG1 HIS 1149 HE1 -0.01 0.04 -0.04 -0.04 7.75 7.70 1f2iG1 LEU 1150 H -0.28 0.24 -0.54 -0.55 8.37 7.25 1f2iG1 LEU 1150 HA -1.18 0.10 0.47 -0.75 4.35 2.99 1f2iG1 LEU 1150 HB2 -0.36 0.00 -0.08 -0.04 1.64 1.16 1f2iG1 LEU 1150 HB3 -0.27 0.13 0.13 -0.04 1.64 1.58 1f2iG1 LEU 1150 HG -0.11 0.03 -0.49 -0.04 1.64 1.02 1f2iG1 LEU 1150 HD13 -0.10 -0.01 -0.16 -0.04 0.93 0.62 1f2iG1 LEU 1150 HD23 0.10 -0.00 -0.15 -0.04 0.89 0.80 1f2iG1 THR 1151 H -0.19 0.46 -0.01 -0.55 8.28 7.99 1f2iG1 THR 1151 HA -0.07 0.03 0.38 -0.75 4.39 3.98 1f2iG1 THR 1151 HB -0.11 0.10 0.21 -0.04 4.32 4.49 1f2iG1 THR 1151 HG23 -0.05 0.00 -0.11 -0.04 1.22 1.02 1f2iG1 THR 1152 H -0.08 0.52 -0.13 -0.55 8.28 8.04 1f2iG1 THR 1152 HA -0.03 0.03 0.32 -0.75 4.39 3.95 1f2iG1 THR 1152 HB 0.00 0.02 0.09 -0.04 4.32 4.39 1f2iG1 THR 1152 HG23 0.01 0.01 -0.20 -0.04 1.22 0.99 1f2iG1 HIS 1153 H -0.06 0.30 -0.39 -0.55 8.41 7.72 1f2iG1 HIS 1153 HA -0.07 0.05 0.43 -0.75 4.63 4.28 1f2iG1 HIS 1153 HB2 -0.08 -0.00 0.10 -0.04 3.26 3.24 1f2iG1 HIS 1153 HB3 -0.45 0.07 0.20 -0.04 3.20 2.98 1f2iG1 HIS 1153 HD2 0.05 -0.00 -0.26 -0.04 6.97 6.71 1f2iG1 HIS 1153 HE1 0.09 0.02 -0.02 -0.04 7.75 7.80 1f2iG1 ILE 1154 H 0.02 0.63 -0.10 -0.55 8.25 8.25 1f2iG1 ILE 1154 HA 0.14 -0.03 0.48 -0.75 4.18 4.02 1f2iG1 ILE 1154 HB 0.03 0.14 0.16 -0.04 1.89 2.18 1f2iG1 ILE 1154 HG12 0.31 -0.12 0.07 -0.04 1.49 1.71 1f2iG1 ILE 1154 HG13 0.10 0.19 0.04 -0.04 1.21 1.51 1f2iG1 ILE 1154 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.84 1f2iG1 ILE 1154 HD13 0.08 -0.03 0.04 -0.04 0.88 0.93 1f2iG1 ARG 1155 H -0.04 0.44 -0.25 -0.55 8.46 8.06 1f2iG1 ARG 1155 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1f2iG1 ARG 1155 HB2 -0.04 0.16 0.09 -0.04 1.90 2.07 1f2iG1 ARG 1155 HB3 -0.03 -0.02 0.07 -0.04 1.80 1.78 1f2iG1 ARG 1155 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.61 1f2iG1 ARG 1155 HG3 -0.02 0.03 0.03 -0.04 1.67 1.67 1f2iG1 ARG 1155 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.13 1f2iG1 ARG 1155 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 1f2iG1 THR 1156 H -0.15 0.30 -0.57 -0.55 8.28 7.30 1f2iG1 THR 1156 HA -0.07 0.15 0.65 -0.75 4.39 4.37 1f2iG1 THR 1156 HB -0.13 -0.06 0.08 -0.04 4.32 4.17 1f2iG1 THR 1156 HG23 -0.11 0.01 0.02 -0.04 1.22 1.09 1f2iG1 HIS 1157 H -0.07 0.31 -0.12 -0.55 8.41 7.98 1f2iG1 HIS 1157 HA -0.06 0.01 0.36 -0.75 4.63 4.19 1f2iG1 HIS 1157 HB2 -0.03 0.18 0.16 -0.04 3.26 3.53 1f2iG1 HIS 1157 HB3 -0.01 -0.03 -0.03 -0.04 3.20 3.08 1f2iG1 HIS 1157 HD2 0.04 -0.01 0.08 -0.04 6.97 7.03 1f2iG1 HIS 1157 HE1 0.08 0.03 -0.01 -0.04 7.75 7.80 1f2iG1 THR 1158 H 0.04 0.32 -0.49 -0.55 8.28 7.60 1f2iG1 THR 1158 HA 0.02 0.17 0.31 -0.75 4.39 4.14 1f2iG1 THR 1158 HB 0.03 -0.03 -0.07 -0.04 4.32 4.20 1f2iG1 THR 1158 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21