============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 14 1.040 19.480 36.334 0.136 -99.200 -91.000 TRP6 14 1.020 17.257 36.331 0.947 -99.200 -91.000 TRP 37 1.040 34.321 43.306 12.099 -99.200 -91.000 TRP6 37 1.020 32.210 42.338 12.564 -99.200 -91.000 HIS 40 0.900 36.012 34.179 8.643 -99.200 -91.000 PHE 42 1.000 32.992 31.371 5.220 -99.200 -91.000 PHE 47 1.000 18.225 19.264 3.814 -99.200 -91.000 HIS 78 0.900 27.188 39.096 -1.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijeB1 PRO 1117 HA -0.01 -0.10 0.20 -0.51 4.44 4.02 1ijeB1 PRO 1117 HB2 -0.01 0.06 -0.06 -0.04 2.28 2.23 1ijeB1 PRO 1117 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 1ijeB1 PRO 1117 HG2 -0.01 0.01 -0.03 -0.04 2.03 1.96 1ijeB1 PRO 1117 HG3 -0.01 -0.01 0.00 -0.04 2.03 1.97 1ijeB1 PRO 1117 HD2 -0.01 -0.01 0.04 -0.04 3.68 3.66 1ijeB1 PRO 1117 HD3 -0.01 -0.01 0.03 -0.04 3.65 3.63 1ijeB1 ALA 1118 H -0.01 0.06 0.07 -0.55 8.40 7.97 1ijeB1 ALA 1118 HA -0.01 0.05 0.45 -0.75 4.34 4.07 1ijeB1 ALA 1118 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.42 1ijeB1 ALA 1119 H -0.02 0.06 0.22 -0.55 8.40 8.11 1ijeB1 ALA 1119 HA -0.02 0.14 0.55 -0.75 4.34 4.26 1ijeB1 ALA 1119 HB3 -0.02 0.00 0.16 -0.04 1.41 1.51 1ijeB1 LYS 1120 H -0.02 0.23 0.31 -0.55 8.42 8.38 1ijeB1 LYS 1120 HA -0.03 0.22 1.18 -0.75 4.32 4.94 1ijeB1 LYS 1120 HB2 -0.03 -0.03 0.05 -0.04 1.87 1.82 1ijeB1 LYS 1120 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.71 1ijeB1 LYS 1120 HG2 -0.04 -0.01 -0.23 -0.04 1.46 1.14 1ijeB1 LYS 1120 HG3 -0.03 0.18 -0.36 -0.04 1.46 1.21 1ijeB1 LYS 1120 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.54 1ijeB1 LYS 1120 HD3 -0.04 -0.01 -0.15 -0.04 1.68 1.44 1ijeB1 LYS 1120 HE2 -0.04 -0.03 -0.13 -0.04 2.99 2.75 1ijeB1 LYS 1120 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.86 1ijeB1 SER 1121 H -0.04 0.52 0.37 -0.55 8.46 8.76 1ijeB1 SER 1121 HA -0.02 0.17 0.97 -0.75 4.49 4.85 1ijeB1 SER 1121 HB2 -0.03 -0.05 0.04 -0.04 3.95 3.86 1ijeB1 SER 1121 HB3 -0.02 0.08 -0.01 -0.04 3.93 3.94 1ijeB1 ILE 1122 H -0.02 0.53 0.24 -0.55 8.25 8.45 1ijeB1 ILE 1122 HA -0.04 0.19 1.09 -0.75 4.18 4.67 1ijeB1 ILE 1122 HB -0.02 -0.03 0.03 -0.04 1.89 1.82 1ijeB1 ILE 1122 HG12 -0.01 0.01 -0.17 -0.04 1.49 1.28 1ijeB1 ILE 1122 HG13 -0.02 0.07 0.02 -0.04 1.21 1.24 1ijeB1 ILE 1122 HG23 -0.01 0.01 0.01 -0.04 0.93 0.90 1ijeB1 ILE 1122 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.76 1ijeB1 VAL 1123 H -0.03 0.82 0.47 -0.55 8.24 8.95 1ijeB1 VAL 1123 HA -0.00 0.19 1.14 -0.75 4.13 4.70 1ijeB1 VAL 1123 HB -0.03 0.01 0.05 -0.04 2.12 2.11 1ijeB1 VAL 1123 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1ijeB1 VAL 1123 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.65 1ijeB1 THR 1124 H 0.01 0.72 0.34 -0.55 8.28 8.81 1ijeB1 THR 1124 HA 0.05 0.28 1.01 -0.75 4.39 4.98 1ijeB1 THR 1124 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 1ijeB1 THR 1124 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.95 1ijeB1 LEU 1125 H 0.09 0.78 0.30 -0.55 8.37 9.00 1ijeB1 LEU 1125 HA 0.04 0.10 1.08 -0.75 4.35 4.81 1ijeB1 LEU 1125 HB2 0.13 0.05 0.10 -0.04 1.64 1.88 1ijeB1 LEU 1125 HB3 0.07 0.05 -0.05 -0.04 1.64 1.67 1ijeB1 LEU 1125 HG 0.08 -0.06 -0.19 -0.04 1.64 1.43 1ijeB1 LEU 1125 HD13 0.24 0.01 -0.13 -0.04 0.93 1.01 1ijeB1 LEU 1125 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.76 1ijeB1 ASP 1126 H 0.02 0.72 0.46 -0.55 8.40 9.06 1ijeB1 ASP 1126 HA 0.02 0.25 0.92 -0.75 4.63 5.06 1ijeB1 ASP 1126 HB2 0.01 -0.02 0.17 -0.04 2.71 2.82 1ijeB1 ASP 1126 HB3 0.00 0.00 -0.05 -0.04 2.70 2.61 1ijeB1 VAL 1127 H 0.01 0.86 0.33 -0.55 8.24 8.89 1ijeB1 VAL 1127 HA -0.03 0.20 1.08 -0.75 4.13 4.63 1ijeB1 VAL 1127 HB -0.01 -0.09 0.17 -0.04 2.12 2.15 1ijeB1 VAL 1127 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.78 1ijeB1 VAL 1127 HG23 -0.01 0.01 -0.20 -0.04 0.95 0.71 1ijeB1 LYS 1128 H -0.08 0.54 0.23 -0.55 8.42 8.56 1ijeB1 LYS 1128 HA -0.04 0.11 0.85 -0.75 4.32 4.49 1ijeB1 LYS 1128 HB2 -0.12 -0.03 0.08 -0.04 1.87 1.75 1ijeB1 LYS 1128 HB3 -0.12 0.15 -0.00 -0.04 1.79 1.77 1ijeB1 LYS 1128 HG2 -0.05 0.01 -0.10 -0.04 1.46 1.28 1ijeB1 LYS 1128 HG3 -0.03 0.01 -0.08 -0.04 1.46 1.32 1ijeB1 LYS 1128 HD2 -0.01 -0.00 -0.20 -0.04 1.69 1.43 1ijeB1 LYS 1128 HD3 -0.02 -0.18 -0.53 -0.04 1.68 0.90 1ijeB1 LYS 1128 HE2 -0.02 0.01 -0.27 -0.04 2.99 2.67 1ijeB1 LYS 1128 HE3 -0.06 0.08 -0.33 -0.04 2.99 2.63 1ijeB1 PRO 1129 HA -0.12 0.51 0.75 -0.51 4.44 5.07 1ijeB1 PRO 1129 HB2 0.03 -0.16 0.27 -0.04 2.28 2.38 1ijeB1 PRO 1129 HB3 0.01 0.02 0.16 -0.04 2.02 2.17 1ijeB1 PRO 1129 HG2 -0.01 -0.06 -0.12 -0.04 2.03 1.80 1ijeB1 PRO 1129 HG3 0.01 0.15 0.14 -0.04 2.03 2.29 1ijeB1 PRO 1129 HD2 -0.03 0.01 0.18 -0.04 3.68 3.80 1ijeB1 PRO 1129 HD3 -0.00 0.19 0.38 -0.04 3.65 4.17 1ijeB1 TRP 1130 H 0.15 0.13 0.20 -0.55 7.97 7.91 1ijeB1 TRP 1130 HA -0.00 0.17 0.67 -0.75 4.62 4.71 1ijeB1 TRP 1130 HB2 -0.03 -0.03 0.07 -0.04 3.23 3.21 1ijeB1 TRP 1130 HB3 -0.02 -0.04 -0.03 -0.04 3.23 3.10 1ijeB1 TRP 1130 HD1 -0.03 0.01 -0.47 -0.04 7.22 6.68 1ijeB1 TRP 1130 HE1 -0.01 0.57 -0.06 -0.04 10.20 10.66 1ijeB1 TRP 1130 HE3 -0.01 -0.05 0.06 -0.04 7.59 7.55 1ijeB1 TRP 1130 HZ2 -0.00 0.05 0.05 -0.04 7.44 7.50 1ijeB1 TRP 1130 HZ3 -0.01 -0.05 0.02 -0.04 7.13 7.05 1ijeB1 TRP 1130 HH2 -0.00 -0.03 0.03 -0.04 7.19 7.15 1ijeB1 ASP 1131 H 0.14 0.14 0.17 -0.55 8.40 8.30 1ijeB1 ASP 1131 HA 0.08 0.20 0.38 -0.75 4.63 4.53 1ijeB1 ASP 1131 HB2 0.06 -0.09 0.18 -0.04 2.71 2.82 1ijeB1 ASP 1131 HB3 0.11 0.26 -0.04 -0.04 2.70 2.98 1ijeB1 ASP 1132 H 0.05 0.23 0.12 -0.55 8.40 8.24 1ijeB1 ASP 1132 HA 0.03 0.10 0.42 -0.75 4.63 4.42 1ijeB1 ASP 1132 HB2 0.03 0.09 0.06 -0.04 2.71 2.85 1ijeB1 ASP 1132 HB3 0.05 0.03 -0.03 -0.04 2.70 2.70 1ijeB1 GLU 1133 H 0.04 -0.02 -0.58 -0.55 8.60 7.48 1ijeB1 GLU 1133 HA 0.00 0.26 0.89 -0.75 4.29 4.69 1ijeB1 GLU 1133 HB2 0.02 -0.02 -0.01 -0.04 2.09 2.03 1ijeB1 GLU 1133 HB3 0.01 0.01 0.13 -0.04 1.99 2.09 1ijeB1 GLU 1133 HG2 0.01 0.07 -0.07 -0.04 2.34 2.31 1ijeB1 GLU 1133 HG3 0.01 -0.08 -0.21 -0.04 2.34 2.02 1ijeB1 THR 1134 H 0.03 0.37 -0.11 -0.55 8.28 8.03 1ijeB1 THR 1134 HA 0.04 0.09 0.58 -0.75 4.39 4.35 1ijeB1 THR 1134 HB 0.05 0.08 0.21 -0.04 4.32 4.61 1ijeB1 THR 1134 HG23 0.12 0.07 -0.07 -0.04 1.22 1.30 1ijeB1 ASN 1135 H 0.07 0.19 0.18 -0.55 8.53 8.43 1ijeB1 ASN 1135 HA -0.01 0.08 0.47 -0.75 4.76 4.55 1ijeB1 ASN 1135 HB2 0.05 0.13 0.18 -0.04 2.88 3.20 1ijeB1 ASN 1135 HB3 0.18 -0.00 0.24 -0.04 2.79 3.16 1ijeB1 ASN 1135 HD21 0.01 0.03 0.02 -0.04 7.03 7.04 1ijeB1 ASN 1135 HD22 0.03 0.09 0.05 -0.04 7.74 7.87 1ijeB1 LEU 1136 H -0.15 0.32 0.30 -0.55 8.37 8.30 1ijeB1 LEU 1136 HA -0.09 0.11 0.39 -0.75 4.35 4.00 1ijeB1 LEU 1136 HB2 -0.77 -0.03 0.07 -0.04 1.64 0.88 1ijeB1 LEU 1136 HB3 -0.94 -0.00 0.01 -0.04 1.64 0.66 1ijeB1 LEU 1136 HG -0.20 0.21 0.15 -0.04 1.64 1.76 1ijeB1 LEU 1136 HD13 -0.32 -0.01 -0.03 -0.04 0.93 0.52 1ijeB1 LEU 1136 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.77 1ijeB1 GLU 1137 H -0.13 0.11 -0.12 -0.55 8.60 7.91 1ijeB1 GLU 1137 HA 0.07 0.12 0.44 -0.75 4.29 4.17 1ijeB1 GLU 1137 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 1ijeB1 GLU 1137 HB3 0.01 0.06 -0.03 -0.04 1.99 1.99 1ijeB1 GLU 1137 HG2 -0.06 -0.03 0.02 -0.04 2.34 2.23 1ijeB1 GLU 1137 HG3 0.01 0.05 0.01 -0.04 2.34 2.37 1ijeB1 GLU 1138 H -0.04 0.10 -0.26 -0.55 8.60 7.85 1ijeB1 GLU 1138 HA -0.10 0.08 0.42 -0.75 4.29 3.94 1ijeB1 GLU 1138 HB2 -0.10 0.13 0.09 -0.04 2.09 2.17 1ijeB1 GLU 1138 HB3 -0.22 0.03 -0.00 -0.04 1.99 1.75 1ijeB1 GLU 1138 HG2 -0.01 0.02 0.00 -0.04 2.34 2.32 1ijeB1 GLU 1138 HG3 0.02 -0.09 0.04 -0.04 2.34 2.26 1ijeB1 MET 1139 H -0.13 0.35 -0.23 -0.55 8.47 7.91 1ijeB1 MET 1139 HA -0.31 0.03 0.31 -0.75 4.52 3.79 1ijeB1 MET 1139 HB2 0.00 0.04 0.03 -0.04 2.15 2.18 1ijeB1 MET 1139 HB3 -0.01 0.08 0.13 -0.04 2.03 2.19 1ijeB1 MET 1139 HG2 -0.03 -0.01 -0.25 -0.04 2.63 2.29 1ijeB1 MET 1139 HG3 -0.02 -0.02 -0.12 -0.04 2.56 2.36 1ijeB1 MET 1139 HE3 0.07 -0.01 0.01 -0.04 2.10 2.13 1ijeB1 VAL 1140 H -0.02 0.58 -0.13 -0.55 8.24 8.13 1ijeB1 VAL 1140 HA -0.22 0.05 0.44 -0.75 4.13 3.64 1ijeB1 VAL 1140 HB -0.04 -0.00 0.05 -0.04 2.12 2.09 1ijeB1 VAL 1140 HG13 0.02 0.03 0.03 -0.04 0.97 1.01 1ijeB1 VAL 1140 HG23 -0.85 -0.01 -0.05 -0.04 0.95 -0.00 1ijeB1 ALA 1141 H -0.12 0.44 -0.26 -0.55 8.40 7.90 1ijeB1 ALA 1141 HA -0.15 0.02 0.41 -0.75 4.34 3.87 1ijeB1 ALA 1141 HB3 -0.08 0.02 0.10 -0.04 1.41 1.40 1ijeB1 ASN 1142 H -0.18 0.60 -0.16 -0.55 8.53 8.24 1ijeB1 ASN 1142 HA -0.11 0.02 0.43 -0.75 4.76 4.35 1ijeB1 ASN 1142 HB2 -0.18 0.14 0.12 -0.04 2.88 2.92 1ijeB1 ASN 1142 HB3 -0.09 -0.03 0.02 -0.04 2.79 2.65 1ijeB1 ASN 1142 HD21 -0.17 -0.07 -0.06 -0.04 7.03 6.69 1ijeB1 ASN 1142 HD22 -0.24 -0.02 -0.05 -0.04 7.74 7.39 1ijeB1 VAL 1143 H -0.26 0.34 -0.27 -0.55 8.24 7.50 1ijeB1 VAL 1143 HA -0.24 0.05 0.49 -0.75 4.13 3.67 1ijeB1 VAL 1143 HB -0.47 0.08 0.16 -0.04 2.12 1.85 1ijeB1 VAL 1143 HG13 -0.99 -0.02 -0.18 -0.04 0.97 -0.25 1ijeB1 VAL 1143 HG23 -0.18 0.03 0.00 -0.04 0.95 0.76 1ijeB1 LYS 1144 H -0.49 0.57 -0.05 -0.55 8.42 7.90 1ijeB1 LYS 1144 HA -1.49 0.05 0.44 -0.75 4.32 2.57 1ijeB1 LYS 1144 HB2 -0.28 0.04 0.09 -0.04 1.87 1.69 1ijeB1 LYS 1144 HB3 -0.24 -0.05 0.07 -0.04 1.79 1.53 1ijeB1 LYS 1144 HG2 -0.59 -0.04 0.02 -0.04 1.46 0.81 1ijeB1 LYS 1144 HG3 -0.56 0.11 0.08 -0.04 1.46 1.04 1ijeB1 LYS 1144 HD2 -0.24 -0.04 -0.04 -0.04 1.69 1.32 1ijeB1 LYS 1144 HD3 -0.18 -0.03 -0.06 -0.04 1.68 1.37 1ijeB1 LYS 1144 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1ijeB1 LYS 1144 HE3 0.04 0.03 -0.02 -0.04 2.99 2.99 1ijeB1 ALA 1145 H -0.20 0.25 -0.59 -0.55 8.40 7.32 1ijeB1 ALA 1145 HA -0.02 0.00 0.42 -0.75 4.34 3.99 1ijeB1 ALA 1145 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1ijeB1 ILE 1146 H -0.03 0.36 -0.49 -0.55 8.25 7.54 1ijeB1 ILE 1146 HA 0.10 -0.05 0.44 -0.75 4.18 3.91 1ijeB1 ILE 1146 HB 0.39 0.18 0.14 -0.04 1.89 2.57 1ijeB1 ILE 1146 HG12 0.07 -0.07 -0.02 -0.04 1.49 1.42 1ijeB1 ILE 1146 HG13 0.00 0.23 0.12 -0.04 1.21 1.52 1ijeB1 ILE 1146 HG23 0.21 -0.05 -0.20 -0.04 0.93 0.85 1ijeB1 ILE 1146 HD13 0.09 -0.03 -0.06 -0.04 0.88 0.84 1ijeB1 GLU 1147 H 0.10 0.14 0.20 -0.55 8.60 8.50 1ijeB1 GLU 1147 HA 0.14 0.20 0.97 -0.75 4.29 4.85 1ijeB1 GLU 1147 HB2 0.06 -0.04 0.16 -0.04 2.09 2.23 1ijeB1 GLU 1147 HB3 0.05 -0.07 -0.04 -0.04 1.99 1.90 1ijeB1 GLU 1147 HG2 0.10 -0.01 -0.04 -0.04 2.34 2.35 1ijeB1 GLU 1147 HG3 0.10 0.23 -0.27 -0.04 2.34 2.36 1ijeB1 MET 1148 H 0.01 0.35 0.17 -0.55 8.47 8.46 1ijeB1 MET 1148 HA 0.01 0.13 0.76 -0.75 4.52 4.67 1ijeB1 MET 1148 HB2 -0.05 -0.03 -0.13 -0.04 2.15 1.89 1ijeB1 MET 1148 HB3 -0.02 0.05 -0.00 -0.04 2.03 2.01 1ijeB1 MET 1148 HG2 0.03 0.11 -0.18 -0.04 2.63 2.55 1ijeB1 MET 1148 HG3 0.05 -0.02 -0.48 -0.04 2.56 2.07 1ijeB1 MET 1148 HE3 -0.04 0.00 -0.15 -0.04 2.10 1.88 1ijeB1 GLU 1149 H -0.01 0.16 0.12 -0.55 8.60 8.32 1ijeB1 GLU 1149 HA -0.02 0.05 0.52 -0.75 4.29 4.08 1ijeB1 GLU 1149 HB2 -0.01 0.02 0.14 -0.04 2.09 2.20 1ijeB1 GLU 1149 HB3 -0.02 0.03 0.13 -0.04 1.99 2.10 1ijeB1 GLU 1149 HG2 -0.02 -0.01 -0.12 -0.04 2.34 2.15 1ijeB1 GLU 1149 HG3 -0.01 0.00 0.06 -0.04 2.34 2.35 1ijeB1 GLY 1150 H -0.04 0.16 0.22 -0.55 8.43 8.22 1ijeB1 GLY 1150 HA2 -0.06 0.01 0.33 -0.51 4.01 3.78 1ijeB1 GLY 1150 HA3 -0.06 0.05 0.57 -0.51 4.01 4.06 1ijeB1 LEU 1151 H -0.11 0.37 -0.08 -0.55 8.37 8.01 1ijeB1 LEU 1151 HA -0.25 0.22 1.00 -0.75 4.35 4.56 1ijeB1 LEU 1151 HB2 -0.22 -0.05 -0.15 -0.04 1.64 1.19 1ijeB1 LEU 1151 HB3 -0.19 0.07 0.09 -0.04 1.64 1.57 1ijeB1 LEU 1151 HG -0.90 0.01 -0.34 -0.04 1.64 0.37 1ijeB1 LEU 1151 HD13 -0.87 -0.01 -0.12 -0.04 0.93 -0.11 1ijeB1 LEU 1151 HD23 -0.26 -0.00 -0.14 -0.04 0.89 0.45 1ijeB1 THR 1152 H -0.30 0.58 0.28 -0.55 8.28 8.29 1ijeB1 THR 1152 HA -0.15 0.19 0.99 -0.75 4.39 4.67 1ijeB1 THR 1152 HB -0.10 -0.12 0.17 -0.04 4.32 4.22 1ijeB1 THR 1152 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.15 1ijeB1 TRP 1153 H 0.01 0.18 0.15 -0.55 7.97 7.76 1ijeB1 TRP 1153 HA -0.00 0.09 0.75 -0.75 4.62 4.70 1ijeB1 TRP 1153 HB2 -0.00 -0.03 0.17 -0.04 3.23 3.33 1ijeB1 TRP 1153 HB3 -0.00 0.09 0.08 -0.04 3.23 3.35 1ijeB1 TRP 1153 HD1 -0.01 0.03 0.09 -0.04 7.22 7.28 1ijeB1 TRP 1153 HE1 -0.01 0.50 0.08 -0.04 10.20 10.74 1ijeB1 TRP 1153 HE3 -0.01 0.16 0.01 -0.04 7.59 7.71 1ijeB1 TRP 1153 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 1ijeB1 TRP 1153 HZ3 -0.02 -0.03 -0.18 -0.04 7.13 6.86 1ijeB1 TRP 1153 HH2 -0.02 -0.07 -0.11 -0.04 7.19 6.96 1ijeB1 GLY 1154 H 0.29 0.80 0.26 -0.55 8.43 9.23 1ijeB1 GLY 1154 HA2 0.10 0.16 0.83 -0.51 4.01 4.59 1ijeB1 GLY 1154 HA3 0.09 -0.12 0.26 -0.51 4.01 3.73 1ijeB1 ALA 1155 H 0.05 0.04 0.14 -0.55 8.40 8.08 1ijeB1 ALA 1155 HA 0.01 0.12 0.50 -0.75 4.34 4.22 1ijeB1 ALA 1155 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 1ijeB1 HIS 1156 H -0.24 0.26 0.28 -0.55 8.41 8.17 1ijeB1 HIS 1156 HA -0.09 0.22 0.89 -0.75 4.63 4.90 1ijeB1 HIS 1156 HB2 -0.20 0.08 0.13 -0.04 3.26 3.23 1ijeB1 HIS 1156 HB3 -0.09 0.07 -0.18 -0.04 3.20 2.95 1ijeB1 HIS 1156 HD2 -0.08 0.08 -0.01 -0.04 6.97 6.91 1ijeB1 HIS 1156 HE1 -0.25 -0.05 -0.09 -0.04 7.75 7.32 1ijeB1 GLN 1157 H -0.09 0.65 0.43 -0.55 8.47 8.92 1ijeB1 GLN 1157 HA -0.30 0.13 0.76 -0.75 4.36 4.20 1ijeB1 GLN 1157 HB2 -0.06 -0.02 -0.04 -0.04 2.15 1.99 1ijeB1 GLN 1157 HB3 -0.06 0.03 0.02 -0.04 2.02 1.96 1ijeB1 GLN 1157 HG2 -0.12 0.05 0.00 -0.04 2.40 2.29 1ijeB1 GLN 1157 HG3 -0.11 -0.08 -0.52 -0.04 2.39 1.64 1ijeB1 GLN 1157 HE21 -0.03 0.00 -0.07 -0.04 6.97 6.83 1ijeB1 GLN 1157 HE22 -0.04 -0.03 -0.14 -0.04 7.69 7.44 1ijeB1 PHE 1158 H -0.01 0.18 0.14 -0.55 8.34 8.11 1ijeB1 PHE 1158 HA 0.04 0.34 0.96 -0.75 4.62 5.20 1ijeB1 PHE 1158 HB2 0.03 -0.03 0.18 -0.04 3.15 3.29 1ijeB1 PHE 1158 HB3 0.03 0.02 -0.02 -0.04 3.06 3.04 1ijeB1 PHE 1158 HD2 0.04 0.06 -0.09 -0.04 7.28 7.25 1ijeB1 PHE 1158 HE2 0.03 0.02 -0.08 -0.04 7.38 7.31 1ijeB1 PHE 1158 HZ -0.04 0.03 -0.16 -0.04 7.32 7.12 1ijeB1 ILE 1159 H 0.12 0.57 0.24 -0.55 8.25 8.64 1ijeB1 ILE 1159 HA 0.06 0.20 0.91 -0.75 4.18 4.60 1ijeB1 ILE 1159 HB 0.04 -0.04 0.05 -0.04 1.89 1.90 1ijeB1 ILE 1159 HG12 0.02 0.01 -0.19 -0.04 1.49 1.29 1ijeB1 ILE 1159 HG13 0.02 -0.01 -0.07 -0.04 1.21 1.10 1ijeB1 ILE 1159 HG23 0.03 0.05 -0.12 -0.04 0.93 0.85 1ijeB1 ILE 1159 HD13 0.01 0.02 -0.16 -0.04 0.88 0.71 1ijeB1 PRO 1160 HA 0.05 0.24 0.61 -0.51 4.44 4.82 1ijeB1 PRO 1160 HB2 0.02 -0.01 0.07 -0.04 2.28 2.32 1ijeB1 PRO 1160 HB3 0.02 -0.03 0.05 -0.04 2.02 2.02 1ijeB1 PRO 1160 HG2 0.02 0.02 0.08 -0.04 2.03 2.12 1ijeB1 PRO 1160 HG3 0.04 0.07 0.02 -0.04 2.03 2.12 1ijeB1 PRO 1160 HD2 0.03 0.08 0.24 -0.04 3.68 3.98 1ijeB1 PRO 1160 HD3 0.06 0.29 0.34 -0.04 3.65 4.29 1ijeB1 ILE 1161 H 0.05 0.64 0.29 -0.55 8.25 8.68 1ijeB1 ILE 1161 HA 0.03 0.20 0.90 -0.75 4.18 4.57 1ijeB1 ILE 1161 HB 0.05 -0.02 0.12 -0.04 1.89 1.99 1ijeB1 ILE 1161 HG12 0.05 0.07 -0.22 -0.04 1.49 1.35 1ijeB1 ILE 1161 HG13 0.07 0.06 -0.25 -0.04 1.21 1.05 1ijeB1 ILE 1161 HG23 0.03 0.03 -0.17 -0.04 0.93 0.78 1ijeB1 ILE 1161 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.70 1ijeB1 GLY 1162 H 0.04 0.03 -0.01 -0.55 8.43 7.95 1ijeB1 GLY 1162 HA2 -0.06 -0.03 0.34 -0.51 4.01 3.75 1ijeB1 GLY 1162 HA3 0.07 0.29 0.85 -0.51 4.01 4.71 1ijeB1 PHE 1163 H -0.33 0.17 0.14 -0.55 8.34 7.77 1ijeB1 PHE 1163 HA 0.01 0.05 0.35 -0.75 4.62 4.27 1ijeB1 PHE 1163 HB2 0.01 0.17 -0.16 -0.04 3.15 3.13 1ijeB1 PHE 1163 HB3 0.01 0.01 0.21 -0.04 3.06 3.25 1ijeB1 PHE 1163 HD2 0.01 0.03 -0.10 -0.04 7.28 7.17 1ijeB1 PHE 1163 HE2 0.01 0.03 0.00 -0.04 7.38 7.37 1ijeB1 PHE 1163 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 1ijeB1 GLY 1164 H 0.04 0.01 -0.39 -0.55 8.43 7.54 1ijeB1 GLY 1164 HA2 0.03 -0.00 0.29 -0.51 4.01 3.82 1ijeB1 GLY 1164 HA3 0.06 0.17 0.71 -0.51 4.01 4.44 1ijeB1 ILE 1165 H 0.11 0.40 -0.33 -0.55 8.25 7.88 1ijeB1 ILE 1165 HA 0.04 0.06 0.46 -0.75 4.18 3.98 1ijeB1 ILE 1165 HB 0.08 0.04 -0.02 -0.04 1.89 1.95 1ijeB1 ILE 1165 HG12 0.05 -0.12 -0.13 -0.04 1.49 1.26 1ijeB1 ILE 1165 HG13 0.10 0.02 -0.09 -0.04 1.21 1.20 1ijeB1 ILE 1165 HG23 0.03 0.01 -0.24 -0.04 0.93 0.69 1ijeB1 ILE 1165 HD13 0.05 0.02 -0.08 -0.04 0.88 0.83 1ijeB1 LYS 1166 H 0.02 0.24 0.19 -0.55 8.42 8.32 1ijeB1 LYS 1166 HA 0.06 0.18 0.82 -0.75 4.32 4.62 1ijeB1 LYS 1166 HB2 -0.00 -0.02 0.03 -0.04 1.87 1.84 1ijeB1 LYS 1166 HB3 0.11 0.00 -0.22 -0.04 1.79 1.64 1ijeB1 LYS 1166 HG2 0.05 -0.03 -0.28 -0.04 1.46 1.16 1ijeB1 LYS 1166 HG3 0.02 0.10 -0.26 -0.04 1.46 1.28 1ijeB1 LYS 1166 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 1ijeB1 LYS 1166 HD3 0.09 0.03 -0.14 -0.04 1.68 1.62 1ijeB1 LYS 1166 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.92 1ijeB1 LYS 1166 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1ijeB1 LYS 1167 H 0.08 0.69 0.25 -0.55 8.42 8.88 1ijeB1 LYS 1167 HA 0.06 0.22 0.99 -0.75 4.32 4.84 1ijeB1 LYS 1167 HB2 0.03 0.01 -0.07 -0.04 1.87 1.80 1ijeB1 LYS 1167 HB3 0.03 -0.02 -0.07 -0.04 1.79 1.69 1ijeB1 LYS 1167 HG2 0.05 0.18 0.03 -0.04 1.46 1.68 1ijeB1 LYS 1167 HG3 0.05 -0.07 -0.34 -0.04 1.46 1.06 1ijeB1 LYS 1167 HD2 0.02 -0.04 -0.13 -0.04 1.69 1.50 1ijeB1 LYS 1167 HD3 0.02 0.01 -0.11 -0.04 1.68 1.56 1ijeB1 LYS 1167 HE2 0.03 0.05 -0.11 -0.04 2.99 2.91 1ijeB1 LYS 1167 HE3 0.02 -0.05 -0.11 -0.04 2.99 2.81 1ijeB1 LEU 1168 H 0.08 0.68 0.33 -0.55 8.37 8.91 1ijeB1 LEU 1168 HA 0.15 0.15 0.88 -0.75 4.35 4.77 1ijeB1 LEU 1168 HB2 0.25 -0.03 0.07 -0.04 1.64 1.89 1ijeB1 LEU 1168 HB3 0.05 0.09 0.26 -0.04 1.64 1.99 1ijeB1 LEU 1168 HG -0.06 -0.00 -0.38 -0.04 1.64 1.16 1ijeB1 LEU 1168 HD13 -0.27 0.01 -0.07 -0.04 0.93 0.57 1ijeB1 LEU 1168 HD23 -0.11 -0.01 -0.11 -0.04 0.89 0.62 1ijeB1 GLN 1169 H -0.04 0.65 0.40 -0.55 8.47 8.93 1ijeB1 GLN 1169 HA 0.02 0.30 0.97 -0.75 4.36 4.89 1ijeB1 GLN 1169 HB2 0.01 -0.02 -0.02 -0.04 2.15 2.08 1ijeB1 GLN 1169 HB3 -0.01 -0.07 0.18 -0.04 2.02 2.08 1ijeB1 GLN 1169 HG2 0.01 -0.04 -0.17 -0.04 2.40 2.17 1ijeB1 GLN 1169 HG3 0.02 0.04 -0.11 -0.04 2.39 2.29 1ijeB1 GLN 1169 HE21 0.01 0.01 -0.07 -0.04 6.97 6.88 1ijeB1 GLN 1169 HE22 0.01 -0.01 -0.10 -0.04 7.69 7.56 1ijeB1 ILE 1170 H 0.04 0.65 0.30 -0.55 8.25 8.70 1ijeB1 ILE 1170 HA 0.08 0.22 1.12 -0.75 4.18 4.84 1ijeB1 ILE 1170 HB -0.05 -0.06 -0.17 -0.04 1.89 1.57 1ijeB1 ILE 1170 HG12 0.32 0.13 -0.17 -0.04 1.49 1.73 1ijeB1 ILE 1170 HG13 0.14 0.13 -0.03 -0.04 1.21 1.41 1ijeB1 ILE 1170 HG23 0.06 0.01 -0.05 -0.04 0.93 0.90 1ijeB1 ILE 1170 HD13 -0.29 -0.02 -0.06 -0.04 0.88 0.47 1ijeB1 ASN 1171 H 0.12 0.72 0.27 -0.55 8.53 9.09 1ijeB1 ASN 1171 HA 0.08 0.27 0.97 -0.75 4.76 5.32 1ijeB1 ASN 1171 HB2 0.07 -0.10 0.14 -0.04 2.88 2.95 1ijeB1 ASN 1171 HB3 0.04 -0.01 0.04 -0.04 2.79 2.82 1ijeB1 ASN 1171 HD21 0.01 0.00 -0.07 -0.04 7.03 6.93 1ijeB1 ASN 1171 HD22 0.02 -0.10 0.01 -0.04 7.74 7.63 1ijeB1 CYS 1172 H 0.01 0.58 0.47 -0.55 8.50 9.02 1ijeB1 CYS 1172 HA -0.09 0.26 0.78 -0.75 4.58 4.77 1ijeB1 CYS 1172 HB2 -0.74 0.03 0.01 -0.04 2.97 2.23 1ijeB1 CYS 1172 HB3 -0.19 0.06 -0.19 -0.04 2.97 2.61 1ijeB1 VAL 1173 H -0.18 0.65 0.37 -0.55 8.24 8.53 1ijeB1 VAL 1173 HA -0.08 0.20 1.10 -0.75 4.13 4.60 1ijeB1 VAL 1173 HB -0.08 -0.02 0.14 -0.04 2.12 2.11 1ijeB1 VAL 1173 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.72 1ijeB1 VAL 1173 HG23 -0.04 -0.01 -0.09 -0.04 0.95 0.77 1ijeB1 VAL 1174 H -0.08 0.61 0.37 -0.55 8.24 8.58 1ijeB1 VAL 1174 HA -0.13 0.47 1.31 -0.75 4.13 5.02 1ijeB1 VAL 1174 HB -0.10 0.06 -0.02 -0.04 2.12 2.02 1ijeB1 VAL 1174 HG13 -0.19 -0.02 -0.26 -0.04 0.97 0.47 1ijeB1 VAL 1174 HG23 -0.07 -0.00 -0.08 -0.04 0.95 0.76 1ijeB1 GLU 1175 H -0.08 0.56 0.31 -0.55 8.60 8.84 1ijeB1 GLU 1175 HA -0.04 0.21 0.76 -0.75 4.29 4.47 1ijeB1 GLU 1175 HB2 -0.05 0.02 0.26 -0.04 2.09 2.29 1ijeB1 GLU 1175 HB3 -0.03 -0.09 0.07 -0.04 1.99 1.90 1ijeB1 GLU 1175 HG2 -0.04 0.06 -0.05 -0.04 2.34 2.28 1ijeB1 GLU 1175 HG3 -0.05 0.05 0.02 -0.04 2.34 2.32 1ijeB1 ASP 1176 H -0.03 0.57 0.30 -0.55 8.40 8.69 1ijeB1 ASP 1176 HA -0.03 0.08 0.31 -0.75 4.63 4.23 1ijeB1 ASP 1176 HB2 -0.02 -0.04 0.11 -0.04 2.71 2.72 1ijeB1 ASP 1176 HB3 -0.02 0.00 -0.04 -0.04 2.70 2.61 1ijeB1 ASP 1177 H -0.02 0.08 -0.14 -0.55 8.40 7.77 1ijeB1 ASP 1177 HA -0.02 0.14 0.49 -0.75 4.63 4.49 1ijeB1 ASP 1177 HB2 -0.02 -0.04 0.04 -0.04 2.71 2.65 1ijeB1 ASP 1177 HB3 -0.01 0.04 0.09 -0.04 2.70 2.78 1ijeB1 LYS 1178 H -0.03 0.40 -0.39 -0.55 8.42 7.84 1ijeB1 LYS 1178 HA -0.02 0.28 1.24 -0.75 4.32 5.07 1ijeB1 LYS 1178 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.85 1ijeB1 LYS 1178 HB3 -0.03 0.07 0.03 -0.04 1.79 1.81 1ijeB1 LYS 1178 HG2 -0.02 0.07 -0.13 -0.04 1.46 1.34 1ijeB1 LYS 1178 HG3 -0.02 -0.14 -0.26 -0.04 1.46 1.00 1ijeB1 LYS 1178 HD2 -0.03 -0.04 -0.12 -0.04 1.69 1.46 1ijeB1 LYS 1178 HD3 -0.02 0.00 -0.12 -0.04 1.68 1.50 1ijeB1 LYS 1178 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 1ijeB1 LYS 1178 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.84 1ijeB1 VAL 1179 H -0.04 0.51 0.07 -0.55 8.24 8.23 1ijeB1 VAL 1179 HA -0.03 0.19 1.12 -0.75 4.13 4.66 1ijeB1 VAL 1179 HB -0.08 -0.04 0.01 -0.04 2.12 1.98 1ijeB1 VAL 1179 HG13 -0.08 -0.02 -0.32 -0.04 0.97 0.51 1ijeB1 VAL 1179 HG23 -0.08 -0.01 -0.33 -0.04 0.95 0.49 1ijeB1 SER 1180 H -0.02 0.21 0.09 -0.55 8.46 8.20 1ijeB1 SER 1180 HA -0.01 0.14 0.57 -0.75 4.49 4.44 1ijeB1 SER 1180 HB2 -0.01 0.15 0.06 -0.04 3.95 4.12 1ijeB1 SER 1180 HB3 -0.00 0.06 0.16 -0.04 3.93 4.11 1ijeB1 LEU 1181 H -0.01 0.24 0.18 -0.55 8.37 8.23 1ijeB1 LEU 1181 HA -0.01 0.14 0.45 -0.75 4.35 4.18 1ijeB1 LEU 1181 HB2 -0.01 -0.00 0.07 -0.04 1.64 1.66 1ijeB1 LEU 1181 HB3 -0.00 0.02 -0.03 -0.04 1.64 1.59 1ijeB1 LEU 1181 HG -0.03 0.10 -0.03 -0.04 1.64 1.64 1ijeB1 LEU 1181 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.82 1ijeB1 LEU 1181 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 1ijeB1 ASP 1182 H 0.00 0.09 -0.07 -0.55 8.40 7.87 1ijeB1 ASP 1182 HA 0.01 0.13 0.40 -0.75 4.63 4.42 1ijeB1 ASP 1182 HB2 0.00 -0.06 0.08 -0.04 2.71 2.69 1ijeB1 ASP 1182 HB3 0.01 0.08 -0.07 -0.04 2.70 2.68 1ijeB1 ASP 1183 H 0.01 0.02 -0.33 -0.55 8.40 7.55 1ijeB1 ASP 1183 HA 0.02 0.11 0.38 -0.75 4.63 4.38 1ijeB1 ASP 1183 HB2 0.01 0.06 0.08 -0.04 2.71 2.82 1ijeB1 ASP 1183 HB3 0.02 0.06 -0.02 -0.04 2.70 2.72 1ijeB1 LEU 1184 H 0.02 0.45 -0.21 -0.55 8.37 8.08 1ijeB1 LEU 1184 HA 0.07 0.04 0.30 -0.75 4.35 4.00 1ijeB1 LEU 1184 HB2 0.01 0.06 0.02 -0.04 1.64 1.69 1ijeB1 LEU 1184 HB3 0.03 -0.00 0.08 -0.04 1.64 1.71 1ijeB1 LEU 1184 HG 0.16 -0.00 -0.26 -0.04 1.64 1.50 1ijeB1 LEU 1184 HD13 0.26 0.00 -0.03 -0.04 0.93 1.11 1ijeB1 LEU 1184 HD23 -0.08 -0.00 -0.14 -0.04 0.89 0.62 1ijeB1 GLN 1185 H 0.04 0.58 -0.28 -0.55 8.47 8.27 1ijeB1 GLN 1185 HA 0.05 0.02 0.38 -0.75 4.36 4.05 1ijeB1 GLN 1185 HB2 0.02 0.10 0.13 -0.04 2.15 2.37 1ijeB1 GLN 1185 HB3 0.02 -0.02 -0.06 -0.04 2.02 1.92 1ijeB1 GLN 1185 HG2 0.03 -0.05 -0.08 -0.04 2.40 2.26 1ijeB1 GLN 1185 HG3 0.03 0.07 -0.02 -0.04 2.39 2.43 1ijeB1 GLN 1185 HE21 0.01 -0.03 -0.12 -0.04 6.97 6.79 1ijeB1 GLN 1185 HE22 0.01 -0.03 -0.41 -0.04 7.69 7.22 1ijeB1 GLN 1186 H 0.03 0.44 -0.26 -0.55 8.47 8.14 1ijeB1 GLN 1186 HA 0.03 0.02 0.34 -0.75 4.36 3.99 1ijeB1 GLN 1186 HB2 0.02 -0.01 0.08 -0.04 2.15 2.20 1ijeB1 GLN 1186 HB3 0.02 0.07 0.15 -0.04 2.02 2.22 1ijeB1 GLN 1186 HG2 0.03 0.01 -0.23 -0.04 2.40 2.17 1ijeB1 GLN 1186 HG3 0.03 -0.01 -0.00 -0.04 2.39 2.36 1ijeB1 GLN 1186 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.88 1ijeB1 GLN 1186 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1ijeB1 SER 1187 H 0.04 0.57 -0.17 -0.55 8.46 8.36 1ijeB1 SER 1187 HA 0.04 0.03 0.46 -0.75 4.49 4.27 1ijeB1 SER 1187 HB2 0.07 0.07 0.08 -0.04 3.95 4.13 1ijeB1 SER 1187 HB3 0.06 -0.03 -0.02 -0.04 3.93 3.90 1ijeB1 ILE 1188 H 0.06 0.55 -0.12 -0.55 8.25 8.19 1ijeB1 ILE 1188 HA 0.02 0.03 0.35 -0.75 4.18 3.83 1ijeB1 ILE 1188 HB 0.04 0.10 0.12 -0.04 1.89 2.11 1ijeB1 ILE 1188 HG12 0.04 -0.02 0.03 -0.04 1.49 1.50 1ijeB1 ILE 1188 HG13 0.12 0.23 0.10 -0.04 1.21 1.62 1ijeB1 ILE 1188 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1ijeB1 ILE 1188 HD13 0.16 -0.04 -0.09 -0.04 0.88 0.87 1ijeB1 GLU 1189 H 0.03 0.54 -0.27 -0.55 8.60 8.34 1ijeB1 GLU 1189 HA 0.02 0.00 0.13 -0.75 4.29 3.69 1ijeB1 GLU 1189 HB2 0.02 0.09 0.02 -0.04 2.09 2.18 1ijeB1 GLU 1189 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.93 1ijeB1 GLU 1189 HG2 -0.03 -0.05 -0.19 -0.04 2.34 2.03 1ijeB1 GLU 1189 HG3 -0.00 0.00 -0.09 -0.04 2.34 2.22 1ijeB1 GLU 1190 H 0.04 0.45 -0.82 -0.55 8.60 7.72 1ijeB1 GLU 1190 HA 0.06 0.03 0.50 -0.75 4.29 4.12 1ijeB1 GLU 1190 HB2 0.04 0.29 0.13 -0.04 2.09 2.51 1ijeB1 GLU 1190 HB3 0.04 -0.12 0.05 -0.04 1.99 1.92 1ijeB1 GLU 1190 HG2 0.04 -0.08 0.04 -0.04 2.34 2.30 1ijeB1 GLU 1190 HG3 0.04 0.26 0.08 -0.04 2.34 2.68 1ijeB1 ASP 1191 H 0.05 0.58 -0.21 -0.55 8.40 8.28 1ijeB1 ASP 1191 HA 0.10 0.02 0.50 -0.75 4.63 4.49 1ijeB1 ASP 1191 HB2 0.04 0.06 0.11 -0.04 2.71 2.88 1ijeB1 ASP 1191 HB3 0.06 0.16 0.19 -0.04 2.70 3.07 1ijeB1 GLU 1192 H 0.12 0.65 -0.12 -0.55 8.60 8.70 1ijeB1 GLU 1192 HA 0.30 0.30 0.31 -0.75 4.29 4.44 1ijeB1 GLU 1192 HB2 0.10 -0.00 0.14 -0.04 2.09 2.29 1ijeB1 GLU 1192 HB3 0.13 -0.05 -0.07 -0.04 1.99 1.95 1ijeB1 GLU 1192 HG2 0.25 0.12 0.07 -0.04 2.34 2.75 1ijeB1 GLU 1192 HG3 0.12 0.06 0.07 -0.04 2.34 2.55 1ijeB1 ASP 1193 H 0.12 0.06 -0.29 -0.55 8.40 7.75 1ijeB1 ASP 1193 HA -0.04 0.08 0.40 -0.75 4.63 4.32 1ijeB1 ASP 1193 HB2 -0.07 -0.01 -0.01 -0.04 2.71 2.57 1ijeB1 ASP 1193 HB3 -0.23 -0.02 0.06 -0.04 2.70 2.46 1ijeB1 HIS 1194 H 0.27 0.40 -0.29 -0.55 8.41 8.25 1ijeB1 HIS 1194 HA 0.19 0.12 1.06 -0.75 4.63 5.24 1ijeB1 HIS 1194 HB2 0.03 0.11 0.02 -0.04 3.26 3.39 1ijeB1 HIS 1194 HB3 0.03 -0.07 -0.02 -0.04 3.20 3.09 1ijeB1 HIS 1194 HD2 0.01 0.03 0.01 -0.04 6.97 6.98 1ijeB1 HIS 1194 HE1 0.01 0.01 -0.08 -0.04 7.75 7.66 1ijeB1 VAL 1195 H 0.18 0.58 0.12 -0.55 8.24 8.57 1ijeB1 VAL 1195 HA -0.17 0.24 0.93 -0.75 4.13 4.37 1ijeB1 VAL 1195 HB 0.02 0.05 -0.13 -0.04 2.12 2.02 1ijeB1 VAL 1195 HG13 -0.10 0.00 -0.30 -0.04 0.97 0.53 1ijeB1 VAL 1195 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.74 1ijeB1 GLN 1196 H -0.53 0.65 0.28 -0.55 8.47 8.33 1ijeB1 GLN 1196 HA -1.37 0.14 0.71 -0.75 4.36 3.09 1ijeB1 GLN 1196 HB2 -1.99 -0.03 -0.14 -0.04 2.15 -0.05 1ijeB1 GLN 1196 HB3 -0.68 0.09 -0.05 -0.04 2.02 1.35 1ijeB1 GLN 1196 HG2 -0.44 -0.04 -0.25 -0.04 2.40 1.63 1ijeB1 GLN 1196 HG3 -1.00 -0.03 0.04 -0.04 2.39 1.35 1ijeB1 GLN 1196 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 1ijeB1 GLN 1196 HE22 -0.09 -0.04 -0.04 -0.04 7.69 7.49 1ijeB1 SER 1197 H -0.27 0.29 0.25 -0.55 8.46 8.19 1ijeB1 SER 1197 HA -0.10 0.11 0.39 -0.75 4.49 4.14 1ijeB1 SER 1197 HB2 -0.07 -0.01 0.15 -0.04 3.95 3.98 1ijeB1 SER 1197 HB3 -0.14 0.17 -0.18 -0.04 3.93 3.73 1ijeB1 THR 1198 H -0.04 0.30 0.24 -0.55 8.28 8.23 1ijeB1 THR 1198 HA -0.03 0.32 1.01 -0.75 4.39 4.94 1ijeB1 THR 1198 HB 0.01 0.02 0.10 -0.04 4.32 4.42 1ijeB1 THR 1198 HG23 -0.01 -0.01 -0.18 -0.04 1.22 0.98 1ijeB1 ASP 1199 H 0.00 0.62 0.41 -0.55 8.40 8.88 1ijeB1 ASP 1199 HA 0.00 0.11 0.71 -0.75 4.63 4.69 1ijeB1 ASP 1199 HB2 -0.01 -0.03 -0.07 -0.04 2.71 2.56 1ijeB1 ASP 1199 HB3 -0.00 0.06 -0.08 -0.04 2.70 2.63 1ijeB1 ILE 1200 H 0.01 0.18 0.12 -0.55 8.25 8.01 1ijeB1 ILE 1200 HA 0.02 0.13 0.81 -0.75 4.18 4.38 1ijeB1 ILE 1200 HB 0.01 0.01 0.15 -0.04 1.89 2.01 1ijeB1 ILE 1200 HG12 0.01 0.04 -0.07 -0.04 1.49 1.43 1ijeB1 ILE 1200 HG13 0.01 -0.04 -0.06 -0.04 1.21 1.08 1ijeB1 ILE 1200 HG23 0.01 0.01 -0.21 -0.04 0.93 0.70 1ijeB1 ILE 1200 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.78 1ijeB1 ALA 1201 H 0.02 0.56 0.42 -0.55 8.40 8.85 1ijeB1 ALA 1201 HA 0.01 0.06 0.49 -0.75 4.34 4.15 1ijeB1 ALA 1201 HB3 0.01 -0.00 0.03 -0.04 1.41 1.40 1ijeB1 ALA 1202 H 0.01 0.29 0.12 -0.55 8.40 8.28 1ijeB1 ALA 1202 HA 0.00 0.09 0.42 -0.75 4.34 4.10 1ijeB1 ALA 1202 HB3 0.00 0.05 -0.06 -0.04 1.41 1.37 1ijeB1 MET 1203 H -0.00 0.33 0.21 -0.55 8.47 8.46 1ijeB1 MET 1203 HA -0.00 0.27 0.82 -0.75 4.52 4.85 1ijeB1 MET 1203 HB2 -0.01 0.05 0.05 -0.04 2.15 2.20 1ijeB1 MET 1203 HB3 -0.00 -0.01 -0.03 -0.04 2.03 1.95 1ijeB1 MET 1203 HG2 -0.00 -0.05 -0.06 -0.04 2.63 2.47 1ijeB1 MET 1203 HG3 -0.01 0.02 -0.10 -0.04 2.56 2.43 1ijeB1 MET 1203 HE3 -0.01 0.00 -0.10 -0.04 2.10 1.95 1ijeB1 GLN 1204 H -0.01 0.72 0.39 -0.55 8.47 9.02 1ijeB1 GLN 1204 HA -0.01 0.13 0.92 -0.75 4.36 4.65 1ijeB1 GLN 1204 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.12 1ijeB1 GLN 1204 HB3 -0.01 0.08 0.15 -0.04 2.02 2.20 1ijeB1 GLN 1204 HG2 -0.00 -0.11 -0.42 -0.04 2.40 1.82 1ijeB1 GLN 1204 HG3 -0.00 -0.00 -0.06 -0.04 2.39 2.28 1ijeB1 GLN 1204 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.94 1ijeB1 GLN 1204 HE22 -0.00 -0.05 -0.07 -0.04 7.69 7.53 1ijeB1 LYS 1205 H -0.01 0.11 0.22 -0.55 8.42 8.18 1ijeB1 LYS 1205 HA -0.01 0.15 0.74 -0.75 4.32 4.44 1ijeB1 LYS 1205 HB2 -0.01 -0.01 0.16 -0.04 1.87 1.97 1ijeB1 LYS 1205 HB3 -0.01 -0.03 0.14 -0.04 1.79 1.85 1ijeB1 LYS 1205 HG2 -0.01 0.09 -0.05 -0.04 1.46 1.45 1ijeB1 LYS 1205 HG3 -0.01 0.04 0.19 -0.04 1.46 1.64 1ijeB1 LYS 1205 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.66 1ijeB1 LYS 1205 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1ijeB1 LYS 1205 HE2 -0.01 -0.02 0.06 -0.04 2.99 2.98 1ijeB1 LYS 1205 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1ijeB1 LEU 1206 H -0.02 0.50 0.19 -0.55 8.37 8.50 1ijeB1 LEU 1206 HA -0.01 0.26 0.75 -0.75 4.35 4.60 1ijeB1 LEU 1206 HB2 -0.02 -0.01 -0.11 -0.04 1.64 1.45 1ijeB1 LEU 1206 HB3 -0.02 0.03 0.01 -0.04 1.64 1.62 1ijeB1 LEU 1206 HG -0.02 -0.08 -0.32 -0.04 1.64 1.18 1ijeB1 LEU 1206 HD13 -0.03 -0.00 -0.13 -0.04 0.93 0.73 1ijeB1 LEU 1206 HD23 -0.01 0.04 -0.02 -0.04 0.89 0.85