============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 37 1.000 -11.323 3.505 1.270 -99.200 -91.000 TRP 57 1.040 14.033 -4.917 -2.297 -99.200 -91.000 TRP6 57 1.020 12.868 -6.939 -2.633 -99.200 -91.000 TYR 63 0.840 23.381 -20.135 -2.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j2sA16 GLY 1143 HA2 0.01 -0.03 0.20 -0.51 4.01 3.67 2j2sA16 GLY 1143 HA3 0.00 -0.04 0.19 -0.51 4.01 3.66 2j2sA16 GLY 1144 H 0.01 0.23 0.13 -0.55 8.43 8.24 2j2sA16 GLY 1144 HA2 0.00 0.09 0.83 -0.51 4.01 4.42 2j2sA16 GLY 1144 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 2j2sA16 SER 1145 H 0.01 0.06 0.18 -0.55 8.46 8.16 2j2sA16 SER 1145 HA 0.01 0.24 0.88 -0.75 4.49 4.87 2j2sA16 SER 1145 HB2 0.01 0.01 0.01 -0.04 3.95 3.94 2j2sA16 SER 1145 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 2j2sA16 VAL 1146 H 0.01 -0.09 0.08 -0.55 8.24 7.69 2j2sA16 VAL 1146 HA 0.01 0.01 0.40 -0.75 4.13 3.79 2j2sA16 VAL 1146 HB 0.01 0.02 0.02 -0.04 2.12 2.13 2j2sA16 VAL 1146 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 2j2sA16 VAL 1146 HG23 0.00 -0.01 0.07 -0.04 0.95 0.97 2j2sA16 LYS 1147 H 0.02 0.15 0.23 -0.55 8.42 8.27 2j2sA16 LYS 1147 HA 0.03 0.16 0.87 -0.75 4.32 4.62 2j2sA16 LYS 1147 HB2 0.02 0.12 -0.10 -0.04 1.87 1.87 2j2sA16 LYS 1147 HB3 0.03 -0.03 0.05 -0.04 1.79 1.80 2j2sA16 LYS 1147 HG2 0.02 0.00 -0.02 -0.04 1.46 1.43 2j2sA16 LYS 1147 HG3 0.04 0.07 -0.11 -0.04 1.46 1.41 2j2sA16 LYS 1147 HD2 0.03 -0.14 0.17 -0.04 1.69 1.71 2j2sA16 LYS 1147 HD3 0.02 0.04 0.04 -0.04 1.68 1.74 2j2sA16 LYS 1147 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2j2sA16 LYS 1147 HE3 0.02 0.10 0.07 -0.04 2.99 3.14 2j2sA16 LYS 1148 H 0.04 0.23 0.17 -0.55 8.42 8.31 2j2sA16 LYS 1148 HA 0.09 0.17 0.90 -0.75 4.32 4.72 2j2sA16 LYS 1148 HB2 0.06 0.01 -0.00 -0.04 1.87 1.90 2j2sA16 LYS 1148 HB3 0.13 -0.01 -0.01 -0.04 1.79 1.86 2j2sA16 LYS 1148 HG2 0.04 0.07 -0.26 -0.04 1.46 1.27 2j2sA16 LYS 1148 HG3 0.04 0.00 -0.08 -0.04 1.46 1.39 2j2sA16 LYS 1148 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 2j2sA16 LYS 1148 HD3 0.23 -0.17 0.11 -0.04 1.68 1.81 2j2sA16 LYS 1148 HE2 0.09 -0.04 0.05 -0.04 2.99 3.04 2j2sA16 LYS 1148 HE3 0.04 0.18 0.07 -0.04 2.99 3.23 2j2sA16 GLY 1149 H 0.18 0.01 0.15 -0.55 8.43 8.23 2j2sA16 GLY 1149 HA2 0.05 0.21 0.85 -0.51 4.01 4.60 2j2sA16 GLY 1149 HA3 0.06 0.03 0.29 -0.51 4.01 3.88 2j2sA16 ARG 1150 H 0.20 -0.01 0.18 -0.55 8.46 8.27 2j2sA16 ARG 1150 HA 0.02 0.23 0.93 -0.75 4.34 4.77 2j2sA16 ARG 1150 HB2 0.12 -0.01 0.12 -0.04 1.90 2.10 2j2sA16 ARG 1150 HB3 0.23 -0.07 0.05 -0.04 1.80 1.97 2j2sA16 ARG 1150 HG2 0.45 -0.01 -0.30 -0.04 1.67 1.77 2j2sA16 ARG 1150 HG3 0.16 0.19 0.09 -0.04 1.67 2.07 2j2sA16 ARG 1150 HD2 0.23 -0.04 -0.01 -0.04 3.22 3.35 2j2sA16 ARG 1150 HD3 0.54 -0.04 -0.06 -0.04 3.22 3.62 2j2sA16 ARG 1151 H -0.04 0.16 0.15 -0.55 8.46 8.18 2j2sA16 ARG 1151 HA -0.25 0.03 0.44 -0.75 4.34 3.81 2j2sA16 ARG 1151 HB2 -0.07 0.10 0.21 -0.04 1.90 2.09 2j2sA16 ARG 1151 HB3 -0.14 0.02 0.03 -0.04 1.80 1.67 2j2sA16 ARG 1151 HG2 -0.08 0.00 0.03 -0.04 1.67 1.59 2j2sA16 ARG 1151 HG3 -0.04 -0.04 0.08 -0.04 1.67 1.63 2j2sA16 ARG 1151 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.11 2j2sA16 ARG 1151 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 2j2sA16 SER 1152 H -0.49 0.21 0.22 -0.55 8.46 7.86 2j2sA16 SER 1152 HA -1.45 0.12 0.74 -0.75 4.49 3.14 2j2sA16 SER 1152 HB2 -1.42 -0.06 -0.11 -0.04 3.95 2.33 2j2sA16 SER 1152 HB3 -3.33 0.07 -0.19 -0.04 3.93 0.44 2j2sA16 ARG 1153 H -0.33 0.38 -0.08 -0.55 8.46 7.87 2j2sA16 ARG 1153 HA -0.13 0.11 0.94 -0.75 4.34 4.51 2j2sA16 ARG 1153 HB2 -0.11 -0.01 -0.11 -0.04 1.90 1.62 2j2sA16 ARG 1153 HB3 -0.05 0.07 0.17 -0.04 1.80 1.94 2j2sA16 ARG 1153 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.57 2j2sA16 ARG 1153 HG3 -0.04 0.06 -0.05 -0.04 1.67 1.61 2j2sA16 ARG 1153 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 2j2sA16 ARG 1153 HD3 -0.07 -0.01 0.01 -0.04 3.22 3.11 2j2sA16 ARG 1154 H -0.04 0.18 0.09 -0.55 8.46 8.13 2j2sA16 ARG 1154 HA 0.06 -0.02 0.41 -0.75 4.34 4.04 2j2sA16 ARG 1154 HB2 0.01 0.08 0.04 -0.04 1.90 1.99 2j2sA16 ARG 1154 HB3 0.03 -0.13 0.11 -0.04 1.80 1.77 2j2sA16 ARG 1154 HG2 0.03 -0.02 0.03 -0.04 1.67 1.66 2j2sA16 ARG 1154 HG3 0.01 -0.02 0.03 -0.04 1.67 1.64 2j2sA16 ARG 1154 HD2 -0.02 0.01 0.08 -0.04 3.22 3.25 2j2sA16 ARG 1154 HD3 -0.00 0.04 0.03 -0.04 3.22 3.25 2j2sA16 CYS 1155 H 0.05 0.42 0.46 -0.55 8.50 8.88 2j2sA16 CYS 1155 HA 0.03 0.11 0.46 -0.75 4.58 4.42 2j2sA16 CYS 1155 HB2 0.03 0.03 0.04 -0.04 2.97 3.03 2j2sA16 CYS 1155 HB3 0.04 0.16 0.17 -0.04 2.97 3.31 2j2sA16 GLY 1156 H 0.02 -0.10 0.01 -0.55 8.43 7.82 2j2sA16 GLY 1156 HA2 0.01 0.29 0.73 -0.51 4.01 4.53 2j2sA16 GLY 1156 HA3 0.01 0.02 0.26 -0.51 4.01 3.79 2j2sA16 GLN 1157 H 0.02 -0.15 0.05 -0.55 8.47 7.84 2j2sA16 GLN 1157 HA 0.01 0.20 0.47 -0.75 4.36 4.29 2j2sA16 GLN 1157 HB2 0.01 -0.05 -0.15 -0.04 2.15 1.93 2j2sA16 GLN 1157 HB3 0.01 -0.00 0.17 -0.04 2.02 2.16 2j2sA16 GLN 1157 HG2 0.01 0.06 0.15 -0.04 2.40 2.57 2j2sA16 GLN 1157 HG3 0.01 0.09 -0.46 -0.04 2.39 1.99 2j2sA16 GLN 1157 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 2j2sA16 GLN 1157 HE22 0.01 -0.03 0.00 -0.04 7.69 7.63 2j2sA16 CYS 1158 H 0.01 -0.07 0.17 -0.55 8.50 8.06 2j2sA16 CYS 1158 HA 0.01 0.38 0.96 -0.75 4.58 5.18 2j2sA16 CYS 1158 HB2 0.02 0.15 0.26 -0.04 2.97 3.35 2j2sA16 CYS 1158 HB3 0.02 0.06 0.12 -0.04 2.97 3.12 2j2sA16 PRO 1159 HA 0.01 0.12 0.34 -0.51 4.44 4.40 2j2sA16 PRO 1159 HB2 0.01 0.09 0.04 -0.04 2.28 2.37 2j2sA16 PRO 1159 HB3 0.00 0.06 0.10 -0.04 2.02 2.15 2j2sA16 PRO 1159 HG2 0.00 0.07 0.11 -0.04 2.03 2.17 2j2sA16 PRO 1159 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 2j2sA16 PRO 1159 HD2 0.01 0.03 0.25 -0.04 3.68 3.93 2j2sA16 PRO 1159 HD3 0.01 0.19 0.27 -0.04 3.65 4.08 2j2sA16 GLY 1160 H 0.01 -0.13 -0.30 -0.55 8.43 7.46 2j2sA16 GLY 1160 HA2 0.02 0.13 -0.20 -0.51 4.01 3.44 2j2sA16 GLY 1160 HA3 0.01 0.59 0.61 -0.51 4.01 4.70 2j2sA16 CYS 1161 H 0.02 -0.17 -0.08 -0.55 8.50 7.72 2j2sA16 CYS 1161 HA 0.01 0.16 0.39 -0.75 4.58 4.39 2j2sA16 CYS 1161 HB2 0.01 -0.25 0.10 -0.04 2.97 2.80 2j2sA16 CYS 1161 HB3 0.01 0.15 -0.01 -0.04 2.97 3.08 2j2sA16 GLN 1162 H 0.01 0.30 -0.53 -0.55 8.47 7.70 2j2sA16 GLN 1162 HA 0.01 0.11 0.48 -0.75 4.36 4.20 2j2sA16 GLN 1162 HB2 0.01 -0.04 0.07 -0.04 2.15 2.15 2j2sA16 GLN 1162 HB3 0.01 -0.04 -0.08 -0.04 2.02 1.87 2j2sA16 GLN 1162 HG2 0.01 0.14 -0.10 -0.04 2.40 2.41 2j2sA16 GLN 1162 HG3 0.01 -0.02 -0.19 -0.04 2.39 2.14 2j2sA16 GLN 1162 HE21 0.01 0.22 -0.55 -0.04 6.97 6.60 2j2sA16 GLN 1162 HE22 0.01 -0.03 -0.32 -0.04 7.69 7.31 2j2sA16 VAL 1163 H 0.01 0.40 -0.64 -0.55 8.24 7.45 2j2sA16 VAL 1163 HA 0.01 0.12 0.84 -0.75 4.13 4.34 2j2sA16 VAL 1163 HB 0.01 0.01 0.21 -0.04 2.12 2.31 2j2sA16 VAL 1163 HG13 0.01 -0.11 -0.06 -0.04 0.97 0.76 2j2sA16 VAL 1163 HG23 0.00 0.02 -0.06 -0.04 0.95 0.87 2j2sA16 PRO 1164 HA 0.01 0.13 0.50 -0.51 4.44 4.57 2j2sA16 PRO 1164 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 2j2sA16 PRO 1164 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 2j2sA16 PRO 1164 HG2 0.02 -0.02 -0.07 -0.04 2.03 1.91 2j2sA16 PRO 1164 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 2j2sA16 PRO 1164 HD2 0.01 -0.00 0.21 -0.04 3.68 3.86 2j2sA16 PRO 1164 HD3 0.01 0.51 0.02 -0.04 3.65 4.16 2j2sA16 GLU 1165 H 0.02 0.10 -0.33 -0.55 8.60 7.84 2j2sA16 GLU 1165 HA 0.04 0.22 0.84 -0.75 4.29 4.64 2j2sA16 GLU 1165 HB2 0.07 -0.03 0.02 -0.04 2.09 2.10 2j2sA16 GLU 1165 HB3 0.04 0.07 -0.11 -0.04 1.99 1.94 2j2sA16 GLU 1165 HG2 0.03 0.05 -0.08 -0.04 2.34 2.29 2j2sA16 GLU 1165 HG3 0.03 -0.07 -0.17 -0.04 2.34 2.09 2j2sA16 ASP 1166 H 0.12 0.21 0.07 -0.55 8.40 8.26 2j2sA16 ASP 1166 HA 0.05 0.06 0.73 -0.75 4.63 4.71 2j2sA16 ASP 1166 HB2 0.45 0.09 0.17 -0.04 2.71 3.38 2j2sA16 ASP 1166 HB3 0.26 -0.15 0.07 -0.04 2.70 2.84 2j2sA16 CYS 1167 H -0.04 0.15 0.16 -0.55 8.50 8.22 2j2sA16 CYS 1167 HA -0.04 0.18 0.26 -0.75 4.58 4.23 2j2sA16 CYS 1167 HB2 -0.07 0.15 0.09 -0.04 2.97 3.10 2j2sA16 CYS 1167 HB3 -0.05 0.03 0.15 -0.04 2.97 3.06 2j2sA16 GLY 1168 H -0.50 -0.13 -0.59 -0.55 8.43 6.67 2j2sA16 GLY 1168 HA2 -1.12 0.26 0.41 -0.51 4.01 3.05 2j2sA16 GLY 1168 HA3 -3.32 -0.03 0.15 -0.51 4.01 0.30 2j2sA16 VAL 1169 H -0.34 -0.28 -0.21 -0.55 8.24 6.86 2j2sA16 VAL 1169 HA -0.16 0.31 0.74 -0.75 4.13 4.26 2j2sA16 VAL 1169 HB -0.07 0.02 0.07 -0.04 2.12 2.10 2j2sA16 VAL 1169 HG13 -0.09 0.18 -0.28 -0.04 0.97 0.74 2j2sA16 VAL 1169 HG23 -0.09 -0.02 -0.20 -0.04 0.95 0.60 2j2sA16 CYS 1170 H -0.19 -0.23 0.14 -0.55 8.50 7.67 2j2sA16 CYS 1170 HA -0.06 0.36 0.79 -0.75 4.58 4.92 2j2sA16 CYS 1170 HB2 -0.04 0.09 0.19 -0.04 2.97 3.17 2j2sA16 CYS 1170 HB3 -0.06 0.13 0.11 -0.04 2.97 3.10 2j2sA16 THR 1171 H -0.03 0.25 0.15 -0.55 8.28 8.11 2j2sA16 THR 1171 HA -0.02 0.18 0.28 -0.75 4.39 4.08 2j2sA16 THR 1171 HB -0.00 0.11 0.06 -0.04 4.32 4.45 2j2sA16 THR 1171 HG23 -0.01 0.02 0.11 -0.04 1.22 1.30 2j2sA16 ASN 1172 H -0.02 0.05 -0.27 -0.55 8.53 7.74 2j2sA16 ASN 1172 HA 0.01 0.10 0.28 -0.75 4.76 4.39 2j2sA16 ASN 1172 HB2 -0.01 -0.25 -0.11 -0.04 2.88 2.47 2j2sA16 ASN 1172 HB3 0.01 0.19 -0.43 -0.04 2.79 2.52 2j2sA16 ASN 1172 HD21 -0.01 -0.27 0.09 -0.04 7.03 6.81 2j2sA16 ASN 1172 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 2j2sA16 CYS 1173 H -0.06 -0.00 -0.24 -0.55 8.50 7.64 2j2sA16 CYS 1173 HA 0.07 0.17 0.49 -0.75 4.58 4.56 2j2sA16 CYS 1173 HB2 -0.29 -0.14 0.17 -0.04 2.97 2.67 2j2sA16 CYS 1173 HB3 -0.81 0.13 -0.01 -0.04 2.97 2.24 2j2sA16 LEU 1174 H -0.10 0.74 -0.10 -0.55 8.37 8.37 2j2sA16 LEU 1174 HA 0.13 0.17 0.32 -0.75 4.35 4.21 2j2sA16 LEU 1174 HB2 -0.01 -0.03 -0.14 -0.04 1.64 1.43 2j2sA16 LEU 1174 HB3 0.02 0.13 -0.02 -0.04 1.64 1.72 2j2sA16 LEU 1174 HG -0.14 -0.15 -0.48 -0.04 1.64 0.83 2j2sA16 LEU 1174 HD13 -0.04 -0.02 -0.31 -0.04 0.93 0.52 2j2sA16 LEU 1174 HD23 -0.10 0.04 -0.23 -0.04 0.89 0.55 2j2sA16 ASP 1175 H 0.04 0.13 -0.91 -0.55 8.40 7.11 2j2sA16 ASP 1175 HA 0.04 0.09 0.43 -0.75 4.63 4.44 2j2sA16 ASP 1175 HB2 0.03 0.20 0.16 -0.04 2.71 3.06 2j2sA16 ASP 1175 HB3 0.03 -0.35 0.12 -0.04 2.70 2.45 2j2sA16 LYS 1176 H 0.17 0.63 -0.60 -0.55 8.42 8.07 2j2sA16 LYS 1176 HA 0.06 0.01 0.71 -0.75 4.32 4.35 2j2sA16 LYS 1176 HB2 0.39 0.37 0.21 -0.04 1.87 2.80 2j2sA16 LYS 1176 HB3 0.05 -0.12 0.04 -0.04 1.79 1.72 2j2sA16 LYS 1176 HG2 0.08 0.03 0.07 -0.04 1.46 1.59 2j2sA16 LYS 1176 HG3 0.09 -0.06 0.03 -0.04 1.46 1.48 2j2sA16 LYS 1176 HD2 0.13 0.12 0.09 -0.04 1.69 1.99 2j2sA16 LYS 1176 HD3 0.39 -0.01 0.15 -0.04 1.68 2.17 2j2sA16 LYS 1176 HE2 0.12 -0.10 -0.02 -0.04 2.99 2.95 2j2sA16 LYS 1176 HE3 0.15 0.01 0.02 -0.04 2.99 3.13 2j2sA16 PRO 1177 HA 0.00 0.32 0.01 -0.51 4.44 4.26 2j2sA16 PRO 1177 HB2 -0.04 0.02 -0.03 -0.04 2.28 2.19 2j2sA16 PRO 1177 HB3 -0.01 0.13 -0.02 -0.04 2.02 2.07 2j2sA16 PRO 1177 HG2 -0.01 0.10 -0.00 -0.04 2.03 2.07 2j2sA16 PRO 1177 HG3 0.00 0.09 -0.19 -0.04 2.03 1.89 2j2sA16 PRO 1177 HD2 -0.01 0.12 0.18 -0.04 3.68 3.94 2j2sA16 PRO 1177 HD3 0.02 0.04 0.25 -0.04 3.65 3.92 2j2sA16 LYS 1178 H -0.11 0.10 -0.21 -0.55 8.42 7.64 2j2sA16 LYS 1178 HA -0.16 0.12 0.38 -0.75 4.32 3.91 2j2sA16 LYS 1178 HB2 -0.44 0.06 0.06 -0.04 1.87 1.51 2j2sA16 LYS 1178 HB3 -0.23 0.00 0.08 -0.04 1.79 1.60 2j2sA16 LYS 1178 HG2 -0.38 -0.17 -0.07 -0.04 1.46 0.80 2j2sA16 LYS 1178 HG3 -1.48 0.05 -0.16 -0.04 1.46 -0.17 2j2sA16 LYS 1178 HD2 -0.18 0.03 0.02 -0.04 1.69 1.52 2j2sA16 LYS 1178 HD3 -0.11 -0.03 0.02 -0.04 1.68 1.51 2j2sA16 LYS 1178 HE2 -0.08 -0.06 0.01 -0.04 2.99 2.82 2j2sA16 LYS 1178 HE3 -0.34 0.05 -0.01 -0.04 2.99 2.65 2j2sA16 PHE 1179 H -0.04 0.17 -0.68 -0.55 8.34 7.24 2j2sA16 PHE 1179 HA 0.00 0.22 0.82 -0.75 4.62 4.91 2j2sA16 PHE 1179 HB2 0.00 0.16 0.08 -0.04 3.15 3.36 2j2sA16 PHE 1179 HB3 0.00 -0.02 0.07 -0.04 3.06 3.06 2j2sA16 PHE 1179 HD2 0.00 0.22 0.03 -0.04 7.28 7.49 2j2sA16 PHE 1179 HE2 0.00 0.00 -0.00 -0.04 7.38 7.34 2j2sA16 PHE 1179 HZ 0.00 0.19 -0.03 -0.04 7.32 7.44 2j2sA16 GLY 1180 H 0.03 0.39 -0.39 -0.55 8.43 7.91 2j2sA16 GLY 1180 HA2 0.06 0.06 0.60 -0.51 4.01 4.21 2j2sA16 GLY 1180 HA3 0.03 -0.00 0.35 -0.51 4.01 3.88 2j2sA16 GLY 1181 H 0.09 0.32 -0.50 -0.55 8.43 7.80 2j2sA16 GLY 1181 HA2 0.06 -0.25 -0.09 -0.51 4.01 3.22 2j2sA16 GLY 1181 HA3 0.04 0.04 0.36 -0.51 4.01 3.93 2j2sA16 ARG 1182 H 0.03 0.48 0.15 -0.55 8.46 8.56 2j2sA16 ARG 1182 HA 0.01 0.19 0.58 -0.75 4.34 4.37 2j2sA16 ARG 1182 HB2 0.02 -0.11 0.02 -0.04 1.90 1.79 2j2sA16 ARG 1182 HB3 0.01 0.02 0.16 -0.04 1.80 1.95 2j2sA16 ARG 1182 HG2 0.01 0.21 -0.04 -0.04 1.67 1.81 2j2sA16 ARG 1182 HG3 0.02 -0.05 -0.51 -0.04 1.67 1.08 2j2sA16 ARG 1182 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 2j2sA16 ARG 1182 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2j2sA16 ASN 1183 H 0.03 0.37 0.43 -0.55 8.53 8.82 2j2sA16 ASN 1183 HA 0.03 -0.06 0.38 -0.75 4.76 4.36 2j2sA16 ASN 1183 HB2 0.01 -0.08 -0.13 -0.04 2.88 2.64 2j2sA16 ASN 1183 HB3 0.01 0.17 0.15 -0.04 2.79 3.09 2j2sA16 ASN 1183 HD21 0.00 -0.08 0.08 -0.04 7.03 7.00 2j2sA16 ASN 1183 HD22 0.01 0.03 0.06 -0.04 7.74 7.79 2j2sA16 ILE 1184 H 0.02 -0.02 -0.42 -0.55 8.25 7.28 2j2sA16 ILE 1184 HA 0.01 0.23 0.63 -0.75 4.18 4.30 2j2sA16 ILE 1184 HB 0.01 0.03 0.01 -0.04 1.89 1.90 2j2sA16 ILE 1184 HG12 0.02 -0.13 0.10 -0.04 1.49 1.43 2j2sA16 ILE 1184 HG13 0.01 0.04 -0.10 -0.04 1.21 1.12 2j2sA16 ILE 1184 HG23 0.01 0.03 -0.07 -0.04 0.93 0.85 2j2sA16 ILE 1184 HD13 0.01 0.02 -0.03 -0.04 0.88 0.85 2j2sA16 LYS 1185 H 0.02 -0.00 0.05 -0.55 8.42 7.93 2j2sA16 LYS 1185 HA 0.01 0.21 0.55 -0.75 4.32 4.35 2j2sA16 LYS 1185 HB2 0.02 -0.04 0.11 -0.04 1.87 1.91 2j2sA16 LYS 1185 HB3 0.02 -0.06 -0.06 -0.04 1.79 1.63 2j2sA16 LYS 1185 HG2 0.01 0.09 -0.02 -0.04 1.46 1.49 2j2sA16 LYS 1185 HG3 0.01 0.01 -0.02 -0.04 1.46 1.41 2j2sA16 LYS 1185 HD2 0.01 -0.07 -0.09 -0.04 1.69 1.50 2j2sA16 LYS 1185 HD3 0.01 0.02 -0.04 -0.04 1.68 1.64 2j2sA16 LYS 1185 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 2j2sA16 LYS 1185 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2j2sA16 LYS 1186 H 0.03 -0.08 -0.24 -0.55 8.42 7.56 2j2sA16 LYS 1186 HA 0.03 0.00 0.22 -0.75 4.32 3.83 2j2sA16 LYS 1186 HB2 0.02 0.09 -0.24 -0.04 1.87 1.70 2j2sA16 LYS 1186 HB3 0.02 0.08 0.03 -0.04 1.79 1.87 2j2sA16 LYS 1186 HG2 0.03 -0.06 0.02 -0.04 1.46 1.42 2j2sA16 LYS 1186 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 2j2sA16 LYS 1186 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2j2sA16 LYS 1186 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2j2sA16 LYS 1186 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 2j2sA16 LYS 1186 HE3 0.02 -0.02 0.00 -0.04 2.99 2.96 2j2sA16 GLN 1187 H 0.02 -0.10 -0.37 -0.55 8.47 7.47 2j2sA16 GLN 1187 HA 0.02 0.26 0.74 -0.75 4.36 4.62 2j2sA16 GLN 1187 HB2 0.01 -0.16 -0.05 -0.04 2.15 1.92 2j2sA16 GLN 1187 HB3 0.01 -0.08 0.10 -0.04 2.02 2.01 2j2sA16 GLN 1187 HG2 0.01 0.18 -0.05 -0.04 2.40 2.50 2j2sA16 GLN 1187 HG3 0.01 -0.06 -0.00 -0.04 2.39 2.30 2j2sA16 GLN 1187 HE21 0.01 0.60 -0.11 -0.04 6.97 7.43 2j2sA16 GLN 1187 HE22 0.01 -0.07 -0.01 -0.04 7.69 7.58 2j2sA16 CYS 1188 H 0.02 0.16 0.09 -0.55 8.50 8.21 2j2sA16 CYS 1188 HA 0.02 0.10 0.44 -0.75 4.58 4.38 2j2sA16 CYS 1188 HB2 0.02 -0.00 0.11 -0.04 2.97 3.06 2j2sA16 CYS 1188 HB3 0.02 0.03 -0.12 -0.04 2.97 2.86 2j2sA16 CYS 1189 H 0.01 0.24 0.13 -0.55 8.50 8.33 2j2sA16 CYS 1189 HA -0.01 -0.10 0.38 -0.75 4.58 4.09 2j2sA16 CYS 1189 HB2 0.00 0.08 0.15 -0.04 2.97 3.17 2j2sA16 CYS 1189 HB3 0.01 0.19 0.21 -0.04 2.97 3.33 2j2sA16 LYS 1190 H -0.02 0.01 0.24 -0.55 8.42 8.10 2j2sA16 LYS 1190 HA -0.00 0.18 0.38 -0.75 4.32 4.13 2j2sA16 LYS 1190 HB2 -0.02 -0.08 0.11 -0.04 1.87 1.84 2j2sA16 LYS 1190 HB3 -0.01 0.13 0.10 -0.04 1.79 1.97 2j2sA16 LYS 1190 HG2 -0.01 0.16 0.13 -0.04 1.46 1.69 2j2sA16 LYS 1190 HG3 -0.02 -0.27 0.15 -0.04 1.46 1.28 2j2sA16 LYS 1190 HD2 -0.01 0.11 0.06 -0.04 1.69 1.81 2j2sA16 LYS 1190 HD3 -0.01 0.06 0.06 -0.04 1.68 1.75 2j2sA16 LYS 1190 HE2 -0.01 0.12 0.07 -0.04 2.99 3.13 2j2sA16 LYS 1190 HE3 -0.02 -0.36 0.15 -0.04 2.99 2.72 2j2sA16 MET 1191 H -0.02 -0.13 -0.27 -0.55 8.47 7.50 2j2sA16 MET 1191 HA -0.01 0.18 0.50 -0.75 4.52 4.43 2j2sA16 MET 1191 HB2 -0.02 0.08 0.06 -0.04 2.15 2.23 2j2sA16 MET 1191 HB3 -0.03 -0.24 0.11 -0.04 2.03 1.83 2j2sA16 MET 1191 HG2 -0.02 -0.20 0.01 -0.04 2.63 2.38 2j2sA16 MET 1191 HG3 -0.01 0.22 -0.56 -0.04 2.56 2.17 2j2sA16 MET 1191 HE3 -0.00 0.05 0.01 -0.04 2.10 2.12 2j2sA16 ARG 1192 H -0.00 -0.15 -0.29 -0.55 8.46 7.47 2j2sA16 ARG 1192 HA 0.01 0.31 0.64 -0.75 4.34 4.54 2j2sA16 ARG 1192 HB2 0.01 -0.09 0.16 -0.04 1.90 1.93 2j2sA16 ARG 1192 HB3 0.01 0.02 0.01 -0.04 1.80 1.81 2j2sA16 ARG 1192 HG2 0.01 0.44 0.14 -0.04 1.67 2.23 2j2sA16 ARG 1192 HG3 0.01 -0.26 0.09 -0.04 1.67 1.47 2j2sA16 ARG 1192 HD2 0.02 -0.18 -0.06 -0.04 3.22 2.96 2j2sA16 ARG 1192 HD3 0.02 -0.13 0.01 -0.04 3.22 3.08 2j2sA16 LYS 1193 H 0.01 0.37 -0.23 -0.55 8.42 8.01 2j2sA16 LYS 1193 HA 0.03 -0.08 0.29 -0.75 4.32 3.81 2j2sA16 LYS 1193 HB2 0.01 0.11 0.06 -0.04 1.87 2.02 2j2sA16 LYS 1193 HB3 0.03 0.07 -0.10 -0.04 1.79 1.75 2j2sA16 LYS 1193 HG2 0.03 -0.04 -0.04 -0.04 1.46 1.37 2j2sA16 LYS 1193 HG3 0.02 0.01 -0.24 -0.04 1.46 1.21 2j2sA16 LYS 1193 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.58 2j2sA16 LYS 1193 HD3 0.02 0.01 -0.03 -0.04 1.68 1.65 2j2sA16 LYS 1193 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.94 2j2sA16 LYS 1193 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 2j2sA16 CYS 1194 H 0.04 0.08 0.13 -0.55 8.50 8.20 2j2sA16 CYS 1194 HA 0.03 -0.11 0.46 -0.75 4.58 4.20 2j2sA16 CYS 1194 HB2 0.04 0.07 0.11 -0.04 2.97 3.15 2j2sA16 CYS 1194 HB3 0.07 0.06 0.02 -0.04 2.97 3.08 2j2sA16 GLN 1195 H 0.03 -0.07 0.23 -0.55 8.47 8.11 2j2sA16 GLN 1195 HA 0.03 0.25 0.73 -0.75 4.36 4.61 2j2sA16 GLN 1195 HB2 0.02 -0.15 0.21 -0.04 2.15 2.19 2j2sA16 GLN 1195 HB3 0.01 0.06 0.02 -0.04 2.02 2.07 2j2sA16 GLN 1195 HG2 0.01 0.05 0.05 -0.04 2.40 2.47 2j2sA16 GLN 1195 HG3 0.01 0.09 -0.04 -0.04 2.39 2.41 2j2sA16 GLN 1195 HE21 0.01 0.09 0.01 -0.04 6.97 7.03 2j2sA16 GLN 1195 HE22 0.00 0.01 0.04 -0.04 7.69 7.70 2j2sA16 ASN 1196 H 0.04 -0.08 0.12 -0.55 8.53 8.07 2j2sA16 ASN 1196 HA 0.05 0.26 0.93 -0.75 4.76 5.25 2j2sA16 ASN 1196 HB2 0.04 0.08 -0.02 -0.04 2.88 2.94 2j2sA16 ASN 1196 HB3 0.02 0.11 -0.03 -0.04 2.79 2.85 2j2sA16 ASN 1196 HD21 0.03 0.10 -0.02 -0.04 7.03 7.10 2j2sA16 ASN 1196 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 2j2sA16 LEU 1197 H 0.14 0.32 0.08 -0.55 8.37 8.37 2j2sA16 LEU 1197 HA 0.13 0.10 0.99 -0.75 4.35 4.82 2j2sA16 LEU 1197 HB2 0.68 0.03 -0.25 -0.04 1.64 2.07 2j2sA16 LEU 1197 HB3 0.15 -0.02 -0.78 -0.04 1.64 0.94 2j2sA16 LEU 1197 HG 0.16 -0.22 -0.70 -0.04 1.64 0.84 2j2sA16 LEU 1197 HD13 0.40 0.06 -0.19 -0.04 0.93 1.16 2j2sA16 LEU 1197 HD23 0.10 -0.02 -0.17 -0.04 0.89 0.76 2j2sA16 GLN 1198 H 0.10 0.80 0.23 -0.55 8.47 9.06 2j2sA16 GLN 1198 HA 0.19 0.08 0.74 -0.75 4.36 4.61 2j2sA16 GLN 1198 HB2 0.05 0.05 0.18 -0.04 2.15 2.38 2j2sA16 GLN 1198 HB3 0.07 0.04 0.01 -0.04 2.02 2.10 2j2sA16 GLN 1198 HG2 0.04 0.02 0.00 -0.04 2.40 2.43 2j2sA16 GLN 1198 HG3 0.07 0.01 -0.02 -0.04 2.39 2.40 2j2sA16 GLN 1198 HE21 0.05 0.04 -0.14 -0.04 6.97 6.88 2j2sA16 GLN 1198 HE22 0.05 -0.05 -0.17 -0.04 7.69 7.48 2j2sA16 TRP 1199 H 0.38 0.18 0.22 -0.55 7.97 8.21 2j2sA16 TRP 1199 HA 0.00 0.15 0.86 -0.75 4.62 4.88 2j2sA16 TRP 1199 HB2 0.00 -0.04 0.09 -0.04 3.23 3.25 2j2sA16 TRP 1199 HB3 0.01 0.08 0.02 -0.04 3.23 3.29 2j2sA16 TRP 1199 HD1 0.00 0.11 -0.61 -0.04 7.22 6.68 2j2sA16 TRP 1199 HE1 0.00 -0.07 -0.17 -0.04 10.20 9.92 2j2sA16 TRP 1199 HE3 0.01 0.02 -0.11 -0.04 7.59 7.47 2j2sA16 TRP 1199 HZ2 0.00 -0.02 -0.08 -0.04 7.44 7.30 2j2sA16 TRP 1199 HZ3 0.01 -0.18 -0.03 -0.04 7.13 6.88 2j2sA16 TRP 1199 HH2 0.00 -0.04 -0.04 -0.04 7.19 7.07 2j2sA16 MET 1200 H 0.08 0.43 0.16 -0.55 8.47 8.60 2j2sA16 MET 1200 HA 0.10 0.20 0.92 -0.75 4.52 4.98 2j2sA16 MET 1200 HB2 0.03 -0.01 -0.15 -0.04 2.15 1.98 2j2sA16 MET 1200 HB3 0.01 -0.07 0.03 -0.04 2.03 1.95 2j2sA16 MET 1200 HG2 0.02 -0.06 -0.03 -0.04 2.63 2.51 2j2sA16 MET 1200 HG3 0.04 0.21 -0.01 -0.04 2.56 2.76 2j2sA16 MET 1200 HE3 0.02 -0.02 -0.01 -0.04 2.10 2.05 2j2sA16 PRO 1201 HA 0.10 -0.01 0.46 -0.51 4.44 4.49 2j2sA16 PRO 1201 HB2 0.07 0.14 0.03 -0.04 2.28 2.49 2j2sA16 PRO 1201 HB3 0.07 -0.01 0.12 -0.04 2.02 2.16 2j2sA16 PRO 1201 HG2 0.05 0.06 0.09 -0.04 2.03 2.19 2j2sA16 PRO 1201 HG3 0.05 0.03 0.09 -0.04 2.03 2.16 2j2sA16 PRO 1201 HD2 0.06 0.09 0.25 -0.04 3.68 4.04 2j2sA16 PRO 1201 HD3 0.08 0.15 0.16 -0.04 3.65 4.00 2j2sA16 SER 1202 H 0.08 0.07 0.17 -0.55 8.46 8.23 2j2sA16 SER 1202 HA 0.03 0.18 0.58 -0.75 4.49 4.53 2j2sA16 SER 1202 HB2 0.03 -0.10 0.05 -0.04 3.95 3.89 2j2sA16 SER 1202 HB3 0.01 0.02 0.17 -0.04 3.93 4.08 2j2sA16 LYS 1203 H -0.00 0.06 0.16 -0.55 8.42 8.08 2j2sA16 LYS 1203 HA 0.07 0.28 0.91 -0.75 4.32 4.82 2j2sA16 LYS 1203 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.84 2j2sA16 LYS 1203 HB3 0.02 0.04 0.04 -0.04 1.79 1.85 2j2sA16 LYS 1203 HG2 0.02 0.08 -0.08 -0.04 1.46 1.44 2j2sA16 LYS 1203 HG3 0.01 -0.08 -0.13 -0.04 1.46 1.22 2j2sA16 LYS 1203 HD2 -0.00 0.03 -0.02 -0.04 1.69 1.65 2j2sA16 LYS 1203 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 2j2sA16 LYS 1203 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2j2sA16 LYS 1203 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2j2sA16 ALA 1204 H -0.09 0.00 0.04 -0.55 8.40 7.80 2j2sA16 ALA 1204 HA -0.67 0.23 0.66 -0.75 4.34 3.81 2j2sA16 ALA 1204 HB3 -0.23 0.07 -0.16 -0.04 1.41 1.05 2j2sA16 TYR 1205 H 0.03 0.02 -0.71 -0.55 8.29 7.09 2j2sA16 TYR 1205 HA 0.02 -0.03 0.22 -0.75 4.56 4.02 2j2sA16 TYR 1205 HB2 0.01 0.01 0.08 -0.04 3.06 3.12 2j2sA16 TYR 1205 HB3 0.02 0.02 -0.02 -0.04 2.98 2.95 2j2sA16 TYR 1205 HD2 0.01 -0.02 -0.12 -0.04 7.15 6.98 2j2sA16 TYR 1205 HE2 0.01 0.04 0.01 -0.04 6.85 6.87 2j2sA16 LEU 1206 H 0.21 0.10 0.29 -0.55 8.37 8.42 2j2sA16 LEU 1206 HA 0.06 0.06 0.58 -0.75 4.35 4.30 2j2sA16 LEU 1206 HB2 0.09 -0.03 0.25 -0.04 1.64 1.91 2j2sA16 LEU 1206 HB3 0.05 0.01 0.06 -0.04 1.64 1.72 2j2sA16 LEU 1206 HG 0.20 -0.08 0.06 -0.04 1.64 1.77 2j2sA16 LEU 1206 HD13 0.12 0.00 0.04 -0.04 0.93 1.05 2j2sA16 LEU 1206 HD23 0.06 0.01 0.00 -0.04 0.89 0.92 2j2sA16 GLN 1207 H -0.09 0.19 0.24 -0.55 8.47 8.27 2j2sA16 GLN 1207 HA -0.07 0.08 0.53 -0.75 4.36 4.14 2j2sA16 GLN 1207 HB2 -0.02 -0.03 -0.07 -0.04 2.15 1.98 2j2sA16 GLN 1207 HB3 -0.03 -0.08 0.13 -0.04 2.02 2.00 2j2sA16 GLN 1207 HG2 -0.02 -0.05 0.12 -0.04 2.40 2.42 2j2sA16 GLN 1207 HG3 -0.01 0.21 -0.19 -0.04 2.39 2.37 2j2sA16 GLN 1207 HE21 0.00 -0.02 -0.08 -0.04 6.97 6.82 2j2sA16 GLN 1207 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 2j2sA16 LYS 1208 H -0.05 0.07 0.12 -0.55 8.42 8.01 2j2sA16 LYS 1208 HA -0.10 0.02 0.38 -0.75 4.32 3.87 2j2sA16 LYS 1208 HB2 -0.03 0.04 0.09 -0.04 1.87 1.92 2j2sA16 LYS 1208 HB3 -0.03 -0.02 0.17 -0.04 1.79 1.87 2j2sA16 LYS 1208 HG2 -0.03 -0.00 0.06 -0.04 1.46 1.44 2j2sA16 LYS 1208 HG3 -0.05 -0.02 0.05 -0.04 1.46 1.40 2j2sA16 LYS 1208 HD2 -0.03 0.01 0.03 -0.04 1.69 1.66 2j2sA16 LYS 1208 HD3 -0.04 -0.04 0.10 -0.04 1.68 1.66 2j2sA16 LYS 1208 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 2j2sA16 LYS 1208 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 2j2sA16 GLN 1209 H -0.04 0.04 0.16 -0.55 8.47 8.09 2j2sA16 GLN 1209 HA -0.01 0.25 0.90 -0.75 4.36 4.75 2j2sA16 GLN 1209 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.11 2j2sA16 GLN 1209 HB3 0.01 -0.08 0.13 -0.04 2.02 2.05 2j2sA16 GLN 1209 HG2 -0.01 0.15 -0.14 -0.04 2.40 2.36 2j2sA16 GLN 1209 HG3 -0.03 -0.04 -0.03 -0.04 2.39 2.25 2j2sA16 GLN 1209 HE21 0.08 0.04 0.01 -0.04 6.97 7.07 2j2sA16 GLN 1209 HE22 0.08 -0.01 0.01 -0.04 7.69 7.73 2j2sA16 ALA 1210 H 0.01 0.08 0.11 -0.55 8.40 8.06 2j2sA16 ALA 1210 HA 0.01 0.03 0.34 -0.75 4.34 3.96 2j2sA16 ALA 1210 HB3 0.00 0.00 -0.09 -0.04 1.41 1.28 2j2sA16 LYS 1211 H 0.00 0.07 0.17 -0.55 8.42 8.11 2j2sA16 LYS 1211 HA 0.00 0.22 0.75 -0.75 4.32 4.54 2j2sA16 LYS 1211 HB2 0.00 -0.04 0.14 -0.04 1.87 1.93 2j2sA16 LYS 1211 HB3 0.00 0.03 -0.01 -0.04 1.79 1.77 2j2sA16 LYS 1211 HG2 0.00 0.00 -0.10 -0.04 1.46 1.32 2j2sA16 LYS 1211 HG3 0.00 -0.00 0.00 -0.04 1.46 1.42 2j2sA16 LYS 1211 HD2 0.00 0.03 0.06 -0.04 1.69 1.75 2j2sA16 LYS 1211 HD3 0.00 0.01 -0.00 -0.04 1.68 1.64 2j2sA16 LYS 1211 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2j2sA16 LYS 1211 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 2j2sA16 ALA 1212 H -0.00 0.06 0.10 -0.55 8.40 8.02 2j2sA16 ALA 1212 HA -0.00 0.06 0.50 -0.75 4.34 4.13 2j2sA16 ALA 1212 HB3 -0.00 0.02 -0.12 -0.04 1.41 1.27 2j2sA16 VAL 1213 H -0.00 0.04 0.08 -0.55 8.24 7.81 2j2sA16 VAL 1213 HA -0.00 0.11 0.41 -0.75 4.13 3.90 2j2sA16 VAL 1213 HB -0.00 0.21 0.03 -0.04 2.12 2.31 2j2sA16 VAL 1213 HG13 -0.00 0.00 -0.20 -0.04 0.97 0.73 2j2sA16 VAL 1213 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 2j2sA16 LYS 1214 H -0.01 0.09 0.05 -0.55 8.42 7.99 2j2sA16 LYS 1214 HA -0.01 0.30 0.77 -0.75 4.32 4.63 2j2sA16 LYS 1214 HB2 -0.01 0.05 0.06 -0.04 1.87 1.93 2j2sA16 LYS 1214 HB3 -0.01 0.03 -0.07 -0.04 1.79 1.70 2j2sA16 LYS 1214 HG2 -0.01 -0.06 0.07 -0.04 1.46 1.42 2j2sA16 LYS 1214 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 2j2sA16 LYS 1214 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 2j2sA16 LYS 1214 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2j2sA16 LYS 1214 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2j2sA16 LYS 1214 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96