============================================================================= 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 -11.421 3.751 0.871 -99.200 -91.000 TRP 57 1.040 14.584 -4.658 -2.413 -99.200 -91.000 TRP6 57 1.020 13.660 -6.814 -2.635 -99.200 -91.000 TYR 63 0.840 22.564 -18.696 -1.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j2sA19 GLY 1143 HA2 0.01 -0.05 0.20 -0.51 4.01 3.65 2j2sA19 GLY 1143 HA3 0.01 0.01 0.21 -0.51 4.01 3.73 2j2sA19 GLY 1144 H 0.01 0.33 -0.00 -0.55 8.43 8.22 2j2sA19 GLY 1144 HA2 0.01 -0.04 0.43 -0.51 4.01 3.90 2j2sA19 GLY 1144 HA3 0.01 0.06 0.33 -0.51 4.01 3.90 2j2sA19 SER 1145 H 0.01 0.13 0.10 -0.55 8.46 8.15 2j2sA19 SER 1145 HA 0.01 0.08 0.40 -0.75 4.49 4.24 2j2sA19 SER 1145 HB2 0.01 0.01 -0.03 -0.04 3.95 3.90 2j2sA19 SER 1145 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 2j2sA19 VAL 1146 H 0.01 0.03 -0.09 -0.55 8.24 7.65 2j2sA19 VAL 1146 HA 0.02 -0.02 0.40 -0.75 4.13 3.78 2j2sA19 VAL 1146 HB 0.03 -0.00 -0.19 -0.04 2.12 1.92 2j2sA19 VAL 1146 HG13 0.01 0.00 -0.02 -0.04 0.97 0.92 2j2sA19 VAL 1146 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 2j2sA19 LYS 1147 H 0.03 0.05 0.16 -0.55 8.42 8.10 2j2sA19 LYS 1147 HA 0.03 0.19 0.46 -0.75 4.32 4.25 2j2sA19 LYS 1147 HB2 0.04 -0.00 0.24 -0.04 1.87 2.10 2j2sA19 LYS 1147 HB3 0.06 -0.14 0.17 -0.04 1.79 1.84 2j2sA19 LYS 1147 HG2 0.04 0.09 0.07 -0.04 1.46 1.61 2j2sA19 LYS 1147 HG3 0.04 0.03 0.07 -0.04 1.46 1.56 2j2sA19 LYS 1147 HD2 0.08 -0.03 0.03 -0.04 1.69 1.73 2j2sA19 LYS 1147 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.67 2j2sA19 LYS 1147 HE2 0.05 -0.02 0.00 -0.04 2.99 2.98 2j2sA19 LYS 1147 HE3 0.04 0.04 0.01 -0.04 2.99 3.03 2j2sA19 LYS 1148 H 0.05 -0.11 0.13 -0.55 8.42 7.94 2j2sA19 LYS 1148 HA 0.07 0.29 0.70 -0.75 4.32 4.62 2j2sA19 LYS 1148 HB2 0.09 -0.05 -0.07 -0.04 1.87 1.79 2j2sA19 LYS 1148 HB3 0.10 -0.07 -0.04 -0.04 1.79 1.75 2j2sA19 LYS 1148 HG2 0.05 0.22 0.05 -0.04 1.46 1.73 2j2sA19 LYS 1148 HG3 0.06 -0.03 -0.01 -0.04 1.46 1.44 2j2sA19 LYS 1148 HD2 0.12 -0.07 0.02 -0.04 1.69 1.72 2j2sA19 LYS 1148 HD3 0.04 0.09 0.08 -0.04 1.68 1.85 2j2sA19 LYS 1148 HE2 0.03 0.03 0.01 -0.04 2.99 3.01 2j2sA19 LYS 1148 HE3 0.08 -0.06 -0.01 -0.04 2.99 2.96 2j2sA19 GLY 1149 H 0.06 -0.05 0.23 -0.55 8.43 8.12 2j2sA19 GLY 1149 HA2 0.04 0.25 0.92 -0.51 4.01 4.71 2j2sA19 GLY 1149 HA3 0.01 0.04 0.29 -0.51 4.01 3.85 2j2sA19 ARG 1150 H 0.08 -0.13 0.12 -0.55 8.46 7.97 2j2sA19 ARG 1150 HA 0.06 0.10 0.48 -0.75 4.34 4.23 2j2sA19 ARG 1150 HB2 0.27 -0.10 0.13 -0.04 1.90 2.16 2j2sA19 ARG 1150 HB3 0.31 0.08 -0.11 -0.04 1.80 2.04 2j2sA19 ARG 1150 HG2 0.34 0.08 -0.02 -0.04 1.67 2.03 2j2sA19 ARG 1150 HG3 0.19 -0.05 0.00 -0.04 1.67 1.77 2j2sA19 ARG 1150 HD2 0.20 -0.01 -0.01 -0.04 3.22 3.35 2j2sA19 ARG 1150 HD3 0.48 0.00 -0.03 -0.04 3.22 3.64 2j2sA19 ARG 1151 H -0.07 0.35 0.28 -0.55 8.46 8.47 2j2sA19 ARG 1151 HA -0.28 0.10 0.73 -0.75 4.34 4.14 2j2sA19 ARG 1151 HB2 -0.14 -0.03 0.12 -0.04 1.90 1.81 2j2sA19 ARG 1151 HB3 -0.16 0.01 0.04 -0.04 1.80 1.65 2j2sA19 ARG 1151 HG2 -0.08 -0.02 0.01 -0.04 1.67 1.54 2j2sA19 ARG 1151 HG3 -0.08 0.07 0.01 -0.04 1.67 1.63 2j2sA19 ARG 1151 HD2 -0.02 -0.01 -0.09 -0.04 3.22 3.06 2j2sA19 ARG 1151 HD3 -0.03 -0.03 0.03 -0.04 3.22 3.14 2j2sA19 SER 1152 H -0.49 0.22 0.18 -0.55 8.46 7.83 2j2sA19 SER 1152 HA -1.15 0.34 0.81 -0.75 4.49 3.73 2j2sA19 SER 1152 HB2 -1.24 -0.05 -0.13 -0.04 3.95 2.49 2j2sA19 SER 1152 HB3 -2.96 0.01 -0.30 -0.04 3.93 0.65 2j2sA19 ARG 1153 H -0.26 0.46 0.09 -0.55 8.46 8.20 2j2sA19 ARG 1153 HA -0.11 0.14 0.96 -0.75 4.34 4.58 2j2sA19 ARG 1153 HB2 -0.11 0.02 -0.10 -0.04 1.90 1.67 2j2sA19 ARG 1153 HB3 -0.06 -0.04 0.15 -0.04 1.80 1.81 2j2sA19 ARG 1153 HG2 -0.03 -0.00 -0.02 -0.04 1.67 1.57 2j2sA19 ARG 1153 HG3 -0.03 0.16 -0.12 -0.04 1.67 1.64 2j2sA19 ARG 1153 HD2 -0.05 -0.03 0.09 -0.04 3.22 3.19 2j2sA19 ARG 1153 HD3 -0.07 -0.01 0.01 -0.04 3.22 3.11 2j2sA19 ARG 1154 H -0.02 0.18 0.09 -0.55 8.46 8.17 2j2sA19 ARG 1154 HA 0.06 -0.02 0.44 -0.75 4.34 4.07 2j2sA19 ARG 1154 HB2 0.01 0.09 0.06 -0.04 1.90 2.02 2j2sA19 ARG 1154 HB3 0.03 -0.12 0.10 -0.04 1.80 1.78 2j2sA19 ARG 1154 HG2 0.04 -0.03 0.03 -0.04 1.67 1.68 2j2sA19 ARG 1154 HG3 0.02 -0.03 0.04 -0.04 1.67 1.66 2j2sA19 ARG 1154 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 2j2sA19 ARG 1154 HD3 -0.01 0.02 0.08 -0.04 3.22 3.27 2j2sA19 CYS 1155 H 0.05 0.43 0.46 -0.55 8.50 8.89 2j2sA19 CYS 1155 HA 0.03 0.13 0.46 -0.75 4.58 4.44 2j2sA19 CYS 1155 HB2 0.03 0.04 0.02 -0.04 2.97 3.01 2j2sA19 CYS 1155 HB3 0.04 0.09 0.12 -0.04 2.97 3.18 2j2sA19 GLY 1156 H 0.02 -0.09 0.06 -0.55 8.43 7.88 2j2sA19 GLY 1156 HA2 0.01 0.29 0.71 -0.51 4.01 4.51 2j2sA19 GLY 1156 HA3 0.01 0.02 0.27 -0.51 4.01 3.80 2j2sA19 GLN 1157 H 0.02 -0.16 0.06 -0.55 8.47 7.84 2j2sA19 GLN 1157 HA 0.01 0.23 0.53 -0.75 4.36 4.38 2j2sA19 GLN 1157 HB2 0.01 -0.04 -0.21 -0.04 2.15 1.87 2j2sA19 GLN 1157 HB3 0.01 -0.01 0.14 -0.04 2.02 2.12 2j2sA19 GLN 1157 HG2 0.01 0.08 0.15 -0.04 2.40 2.60 2j2sA19 GLN 1157 HG3 0.01 0.06 -0.19 -0.04 2.39 2.23 2j2sA19 GLN 1157 HE21 0.01 0.03 0.03 -0.04 6.97 6.99 2j2sA19 GLN 1157 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 2j2sA19 CYS 1158 H 0.02 -0.12 0.17 -0.55 8.50 8.02 2j2sA19 CYS 1158 HA 0.01 0.36 0.90 -0.75 4.58 5.10 2j2sA19 CYS 1158 HB2 0.02 0.14 0.25 -0.04 2.97 3.34 2j2sA19 CYS 1158 HB3 0.02 0.07 0.15 -0.04 2.97 3.17 2j2sA19 PRO 1159 HA 0.01 0.12 0.34 -0.51 4.44 4.40 2j2sA19 PRO 1159 HB2 0.00 0.07 0.02 -0.04 2.28 2.33 2j2sA19 PRO 1159 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2j2sA19 PRO 1159 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 2j2sA19 PRO 1159 HG3 0.00 0.09 0.10 -0.04 2.03 2.18 2j2sA19 PRO 1159 HD2 0.01 0.02 0.24 -0.04 3.68 3.91 2j2sA19 PRO 1159 HD3 0.01 0.18 0.26 -0.04 3.65 4.06 2j2sA19 GLY 1160 H 0.01 -0.14 -0.34 -0.55 8.43 7.41 2j2sA19 GLY 1160 HA2 0.02 0.14 -0.26 -0.51 4.01 3.40 2j2sA19 GLY 1160 HA3 0.01 0.52 0.42 -0.51 4.01 4.44 2j2sA19 CYS 1161 H 0.02 -0.18 -0.08 -0.55 8.50 7.71 2j2sA19 CYS 1161 HA 0.02 0.15 0.37 -0.75 4.58 4.37 2j2sA19 CYS 1161 HB2 0.02 -0.25 0.08 -0.04 2.97 2.77 2j2sA19 CYS 1161 HB3 0.01 0.16 -0.03 -0.04 2.97 3.07 2j2sA19 GLN 1162 H 0.01 0.32 -0.54 -0.55 8.47 7.72 2j2sA19 GLN 1162 HA 0.01 0.10 0.43 -0.75 4.36 4.14 2j2sA19 GLN 1162 HB2 0.01 -0.04 0.07 -0.04 2.15 2.14 2j2sA19 GLN 1162 HB3 0.01 -0.04 -0.10 -0.04 2.02 1.85 2j2sA19 GLN 1162 HG2 0.01 0.17 -0.12 -0.04 2.40 2.41 2j2sA19 GLN 1162 HG3 0.01 -0.03 -0.20 -0.04 2.39 2.12 2j2sA19 GLN 1162 HE21 0.01 0.22 -0.62 -0.04 6.97 6.54 2j2sA19 GLN 1162 HE22 0.01 -0.04 -0.31 -0.04 7.69 7.31 2j2sA19 VAL 1163 H 0.01 0.41 -0.63 -0.55 8.24 7.48 2j2sA19 VAL 1163 HA 0.01 0.13 0.88 -0.75 4.13 4.40 2j2sA19 VAL 1163 HB 0.01 0.03 0.21 -0.04 2.12 2.32 2j2sA19 VAL 1163 HG13 0.01 -0.14 -0.09 -0.04 0.97 0.71 2j2sA19 VAL 1163 HG23 0.00 0.03 0.01 -0.04 0.95 0.96 2j2sA19 PRO 1164 HA 0.02 0.12 0.48 -0.51 4.44 4.54 2j2sA19 PRO 1164 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 2j2sA19 PRO 1164 HB3 0.01 0.05 0.04 -0.04 2.02 2.08 2j2sA19 PRO 1164 HG2 0.02 -0.02 -0.07 -0.04 2.03 1.91 2j2sA19 PRO 1164 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 2j2sA19 PRO 1164 HD2 0.02 0.01 0.20 -0.04 3.68 3.87 2j2sA19 PRO 1164 HD3 0.01 0.44 -0.02 -0.04 3.65 4.04 2j2sA19 GLU 1165 H 0.03 0.09 -0.41 -0.55 8.60 7.75 2j2sA19 GLU 1165 HA 0.04 0.21 0.79 -0.75 4.29 4.58 2j2sA19 GLU 1165 HB2 0.07 -0.08 0.07 -0.04 2.09 2.11 2j2sA19 GLU 1165 HB3 0.04 0.07 -0.13 -0.04 1.99 1.92 2j2sA19 GLU 1165 HG2 0.03 -0.06 -0.13 -0.04 2.34 2.14 2j2sA19 GLU 1165 HG3 0.05 0.05 -0.29 -0.04 2.34 2.11 2j2sA19 ASP 1166 H 0.12 0.21 0.06 -0.55 8.40 8.24 2j2sA19 ASP 1166 HA 0.05 0.06 0.75 -0.75 4.63 4.73 2j2sA19 ASP 1166 HB2 0.42 0.09 0.13 -0.04 2.71 3.31 2j2sA19 ASP 1166 HB3 0.26 -0.16 0.03 -0.04 2.70 2.79 2j2sA19 CYS 1167 H -0.04 0.11 0.13 -0.55 8.50 8.15 2j2sA19 CYS 1167 HA -0.03 0.19 0.29 -0.75 4.58 4.28 2j2sA19 CYS 1167 HB2 -0.07 0.13 0.05 -0.04 2.97 3.04 2j2sA19 CYS 1167 HB3 -0.05 0.09 0.13 -0.04 2.97 3.09 2j2sA19 GLY 1168 H -0.48 -0.15 -0.25 -0.55 8.43 7.01 2j2sA19 GLY 1168 HA2 -1.07 0.33 0.61 -0.51 4.01 3.37 2j2sA19 GLY 1168 HA3 -3.28 -0.02 0.14 -0.51 4.01 0.34 2j2sA19 VAL 1169 H -0.34 -0.29 0.00 -0.55 8.24 7.07 2j2sA19 VAL 1169 HA -0.16 0.31 0.73 -0.75 4.13 4.26 2j2sA19 VAL 1169 HB -0.07 0.03 0.07 -0.04 2.12 2.11 2j2sA19 VAL 1169 HG13 -0.09 0.11 -0.31 -0.04 0.97 0.64 2j2sA19 VAL 1169 HG23 -0.09 -0.05 -0.15 -0.04 0.95 0.61 2j2sA19 CYS 1170 H -0.19 -0.25 0.18 -0.55 8.50 7.70 2j2sA19 CYS 1170 HA -0.06 0.35 0.76 -0.75 4.58 4.88 2j2sA19 CYS 1170 HB2 -0.04 0.08 0.20 -0.04 2.97 3.17 2j2sA19 CYS 1170 HB3 -0.06 0.14 0.14 -0.04 2.97 3.14 2j2sA19 THR 1171 H -0.03 0.25 0.17 -0.55 8.28 8.11 2j2sA19 THR 1171 HA -0.02 0.19 0.30 -0.75 4.39 4.10 2j2sA19 THR 1171 HB -0.01 0.11 0.06 -0.04 4.32 4.45 2j2sA19 THR 1171 HG23 -0.01 0.02 0.12 -0.04 1.22 1.30 2j2sA19 ASN 1172 H -0.02 0.05 -0.25 -0.55 8.53 7.77 2j2sA19 ASN 1172 HA 0.01 0.11 0.28 -0.75 4.76 4.41 2j2sA19 ASN 1172 HB2 -0.01 -0.23 -0.14 -0.04 2.88 2.46 2j2sA19 ASN 1172 HB3 0.01 0.14 -0.47 -0.04 2.79 2.42 2j2sA19 ASN 1172 HD21 -0.00 -0.16 0.01 -0.04 7.03 6.84 2j2sA19 ASN 1172 HD22 0.00 0.06 -0.00 -0.04 7.74 7.76 2j2sA19 CYS 1173 H -0.06 0.00 -0.26 -0.55 8.50 7.64 2j2sA19 CYS 1173 HA 0.07 0.17 0.49 -0.75 4.58 4.56 2j2sA19 CYS 1173 HB2 -0.28 -0.13 0.18 -0.04 2.97 2.70 2j2sA19 CYS 1173 HB3 -0.76 0.14 -0.01 -0.04 2.97 2.29 2j2sA19 LEU 1174 H -0.09 0.72 -0.12 -0.55 8.37 8.34 2j2sA19 LEU 1174 HA 0.13 0.15 0.33 -0.75 4.35 4.21 2j2sA19 LEU 1174 HB2 -0.01 -0.02 -0.10 -0.04 1.64 1.48 2j2sA19 LEU 1174 HB3 0.02 0.12 -0.00 -0.04 1.64 1.74 2j2sA19 LEU 1174 HG -0.14 -0.12 -0.46 -0.04 1.64 0.88 2j2sA19 LEU 1174 HD13 -0.04 -0.02 -0.29 -0.04 0.93 0.54 2j2sA19 LEU 1174 HD23 -0.10 0.04 -0.23 -0.04 0.89 0.56 2j2sA19 ASP 1175 H 0.04 0.13 -0.87 -0.55 8.40 7.15 2j2sA19 ASP 1175 HA 0.04 0.10 0.43 -0.75 4.63 4.45 2j2sA19 ASP 1175 HB2 0.03 0.18 0.16 -0.04 2.71 3.04 2j2sA19 ASP 1175 HB3 0.03 -0.33 0.10 -0.04 2.70 2.46 2j2sA19 LYS 1176 H 0.17 0.60 -0.59 -0.55 8.42 8.05 2j2sA19 LYS 1176 HA 0.06 -0.00 0.63 -0.75 4.32 4.25 2j2sA19 LYS 1176 HB2 0.40 0.30 0.17 -0.04 1.87 2.71 2j2sA19 LYS 1176 HB3 0.05 -0.11 0.10 -0.04 1.79 1.79 2j2sA19 LYS 1176 HG2 0.09 0.03 0.09 -0.04 1.46 1.63 2j2sA19 LYS 1176 HG3 0.12 -0.01 0.08 -0.04 1.46 1.60 2j2sA19 LYS 1176 HD2 0.43 0.04 0.22 -0.04 1.69 2.34 2j2sA19 LYS 1176 HD3 0.30 0.00 0.05 -0.04 1.68 1.99 2j2sA19 LYS 1176 HE2 0.13 -0.20 -0.01 -0.04 2.99 2.86 2j2sA19 LYS 1176 HE3 0.11 0.08 -0.01 -0.04 2.99 3.12 2j2sA19 PRO 1177 HA 0.00 0.32 -0.04 -0.51 4.44 4.21 2j2sA19 PRO 1177 HB2 -0.03 0.09 -0.10 -0.04 2.28 2.20 2j2sA19 PRO 1177 HB3 -0.01 0.09 -0.07 -0.04 2.02 1.99 2j2sA19 PRO 1177 HG2 -0.04 0.03 0.05 -0.04 2.03 2.03 2j2sA19 PRO 1177 HG3 -0.01 0.14 -0.00 -0.04 2.03 2.11 2j2sA19 PRO 1177 HD2 0.00 0.12 0.24 -0.04 3.68 4.00 2j2sA19 PRO 1177 HD3 0.01 0.11 0.20 -0.04 3.65 3.93 2j2sA19 LYS 1178 H -0.13 0.09 -0.17 -0.55 8.42 7.66 2j2sA19 LYS 1178 HA -0.16 0.17 0.48 -0.75 4.32 4.06 2j2sA19 LYS 1178 HB2 -0.39 0.06 0.09 -0.04 1.87 1.58 2j2sA19 LYS 1178 HB3 -0.22 0.01 0.06 -0.04 1.79 1.59 2j2sA19 LYS 1178 HG2 -0.41 -0.15 -0.02 -0.04 1.46 0.84 2j2sA19 LYS 1178 HG3 -1.56 0.06 -0.22 -0.04 1.46 -0.30 2j2sA19 LYS 1178 HD2 -0.21 0.03 0.01 -0.04 1.69 1.48 2j2sA19 LYS 1178 HD3 -0.17 -0.03 0.01 -0.04 1.68 1.45 2j2sA19 LYS 1178 HE2 -0.49 -0.02 -0.03 -0.04 2.99 2.41 2j2sA19 LYS 1178 HE3 -0.34 0.05 -0.02 -0.04 2.99 2.64 2j2sA19 PHE 1179 H -0.04 0.09 -0.67 -0.55 8.34 7.17 2j2sA19 PHE 1179 HA 0.00 0.25 0.83 -0.75 4.62 4.95 2j2sA19 PHE 1179 HB2 0.00 0.14 0.06 -0.04 3.15 3.32 2j2sA19 PHE 1179 HB3 0.00 -0.01 0.06 -0.04 3.06 3.07 2j2sA19 PHE 1179 HD2 0.00 0.21 0.03 -0.04 7.28 7.47 2j2sA19 PHE 1179 HE2 0.00 0.01 -0.02 -0.04 7.38 7.34 2j2sA19 PHE 1179 HZ 0.00 0.24 -0.12 -0.04 7.32 7.39 2j2sA19 GLY 1180 H 0.03 0.23 -0.46 -0.55 8.43 7.68 2j2sA19 GLY 1180 HA2 0.06 0.08 0.64 -0.51 4.01 4.28 2j2sA19 GLY 1180 HA3 0.03 0.00 0.33 -0.51 4.01 3.86 2j2sA19 GLY 1181 H 0.09 0.18 -0.46 -0.55 8.43 7.69 2j2sA19 GLY 1181 HA2 0.06 -0.20 -0.07 -0.51 4.01 3.29 2j2sA19 GLY 1181 HA3 0.04 0.01 0.37 -0.51 4.01 3.92 2j2sA19 ARG 1182 H 0.03 0.43 0.10 -0.55 8.46 8.47 2j2sA19 ARG 1182 HA 0.01 0.18 0.51 -0.75 4.34 4.28 2j2sA19 ARG 1182 HB2 0.01 -0.11 0.00 -0.04 1.90 1.76 2j2sA19 ARG 1182 HB3 0.01 0.02 0.16 -0.04 1.80 1.95 2j2sA19 ARG 1182 HG2 0.01 0.20 0.02 -0.04 1.67 1.86 2j2sA19 ARG 1182 HG3 0.02 -0.06 -0.62 -0.04 1.67 0.96 2j2sA19 ARG 1182 HD2 0.01 -0.07 -0.03 -0.04 3.22 3.09 2j2sA19 ARG 1182 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 2j2sA19 ASN 1183 H 0.03 0.20 0.29 -0.55 8.53 8.51 2j2sA19 ASN 1183 HA 0.03 -0.05 0.38 -0.75 4.76 4.36 2j2sA19 ASN 1183 HB2 0.01 -0.07 -0.21 -0.04 2.88 2.57 2j2sA19 ASN 1183 HB3 0.01 0.16 0.17 -0.04 2.79 3.09 2j2sA19 ASN 1183 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 2j2sA19 ASN 1183 HD22 0.01 0.05 0.07 -0.04 7.74 7.83 2j2sA19 ILE 1184 H 0.02 -0.03 -0.44 -0.55 8.25 7.25 2j2sA19 ILE 1184 HA 0.01 0.23 0.63 -0.75 4.18 4.29 2j2sA19 ILE 1184 HB 0.01 0.03 0.00 -0.04 1.89 1.90 2j2sA19 ILE 1184 HG12 0.02 -0.12 0.09 -0.04 1.49 1.44 2j2sA19 ILE 1184 HG13 0.01 0.04 -0.09 -0.04 1.21 1.13 2j2sA19 ILE 1184 HG23 0.01 0.03 -0.09 -0.04 0.93 0.84 2j2sA19 ILE 1184 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 2j2sA19 LYS 1185 H 0.02 -0.01 0.05 -0.55 8.42 7.93 2j2sA19 LYS 1185 HA 0.01 0.23 0.61 -0.75 4.32 4.42 2j2sA19 LYS 1185 HB2 0.02 -0.06 0.09 -0.04 1.87 1.88 2j2sA19 LYS 1185 HB3 0.02 -0.03 -0.04 -0.04 1.79 1.69 2j2sA19 LYS 1185 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 2j2sA19 LYS 1185 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.37 2j2sA19 LYS 1185 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 2j2sA19 LYS 1185 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.54 2j2sA19 LYS 1185 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 2j2sA19 LYS 1185 HE3 0.01 0.04 -0.03 -0.04 2.99 2.96 2j2sA19 LYS 1186 H 0.03 -0.08 -0.17 -0.55 8.42 7.64 2j2sA19 LYS 1186 HA 0.04 0.00 0.24 -0.75 4.32 3.85 2j2sA19 LYS 1186 HB2 0.02 0.02 -0.22 -0.04 1.87 1.65 2j2sA19 LYS 1186 HB3 0.02 0.11 0.01 -0.04 1.79 1.88 2j2sA19 LYS 1186 HG2 0.04 0.02 0.00 -0.04 1.46 1.47 2j2sA19 LYS 1186 HG3 0.03 -0.08 0.04 -0.04 1.46 1.41 2j2sA19 LYS 1186 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 2j2sA19 LYS 1186 HD3 0.02 0.05 0.01 -0.04 1.68 1.71 2j2sA19 LYS 1186 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 2j2sA19 LYS 1186 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2j2sA19 GLN 1187 H 0.02 -0.08 -0.29 -0.55 8.47 7.57 2j2sA19 GLN 1187 HA 0.02 0.27 0.61 -0.75 4.36 4.50 2j2sA19 GLN 1187 HB2 0.01 -0.14 -0.09 -0.04 2.15 1.90 2j2sA19 GLN 1187 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 2j2sA19 GLN 1187 HG2 0.01 0.05 -0.03 -0.04 2.40 2.39 2j2sA19 GLN 1187 HG3 0.02 0.27 -0.27 -0.04 2.39 2.37 2j2sA19 GLN 1187 HE21 0.02 -0.08 -0.20 -0.04 6.97 6.67 2j2sA19 GLN 1187 HE22 0.01 0.06 -0.15 -0.04 7.69 7.58 2j2sA19 CYS 1188 H 0.02 0.15 0.08 -0.55 8.50 8.20 2j2sA19 CYS 1188 HA 0.02 0.12 0.52 -0.75 4.58 4.49 2j2sA19 CYS 1188 HB2 0.02 -0.02 0.14 -0.04 2.97 3.08 2j2sA19 CYS 1188 HB3 0.02 0.04 -0.06 -0.04 2.97 2.93 2j2sA19 CYS 1189 H 0.02 0.27 0.13 -0.55 8.50 8.37 2j2sA19 CYS 1189 HA -0.01 -0.15 0.32 -0.75 4.58 3.99 2j2sA19 CYS 1189 HB2 0.01 0.07 0.12 -0.04 2.97 3.13 2j2sA19 CYS 1189 HB3 0.01 0.19 0.15 -0.04 2.97 3.28 2j2sA19 LYS 1190 H -0.02 -0.03 0.24 -0.55 8.42 8.06 2j2sA19 LYS 1190 HA -0.00 0.21 0.46 -0.75 4.32 4.23 2j2sA19 LYS 1190 HB2 -0.03 -0.09 0.14 -0.04 1.87 1.86 2j2sA19 LYS 1190 HB3 -0.01 0.14 0.10 -0.04 1.79 1.97 2j2sA19 LYS 1190 HG2 -0.01 0.17 0.12 -0.04 1.46 1.70 2j2sA19 LYS 1190 HG3 -0.02 -0.27 0.16 -0.04 1.46 1.29 2j2sA19 LYS 1190 HD2 -0.02 -0.08 0.10 -0.04 1.69 1.65 2j2sA19 LYS 1190 HD3 -0.01 0.12 0.06 -0.04 1.68 1.81 2j2sA19 LYS 1190 HE2 -0.01 0.09 0.05 -0.04 2.99 3.08 2j2sA19 LYS 1190 HE3 -0.01 -0.18 0.08 -0.04 2.99 2.83 2j2sA19 MET 1191 H -0.02 -0.10 -0.11 -0.55 8.47 7.68 2j2sA19 MET 1191 HA -0.01 0.17 0.45 -0.75 4.52 4.38 2j2sA19 MET 1191 HB2 -0.02 -0.12 0.05 -0.04 2.15 2.01 2j2sA19 MET 1191 HB3 -0.01 0.16 0.08 -0.04 2.03 2.22 2j2sA19 MET 1191 HG2 -0.04 -0.17 0.03 -0.04 2.63 2.41 2j2sA19 MET 1191 HG3 -0.04 -0.05 0.04 -0.04 2.56 2.47 2j2sA19 MET 1191 HE3 -0.02 0.02 0.00 -0.04 2.10 2.07 2j2sA19 ARG 1192 H -0.00 -0.02 -0.62 -0.55 8.46 7.26 2j2sA19 ARG 1192 HA 0.01 0.39 0.84 -0.75 4.34 4.83 2j2sA19 ARG 1192 HB2 0.01 -0.11 0.10 -0.04 1.90 1.86 2j2sA19 ARG 1192 HB3 0.02 0.01 -0.02 -0.04 1.80 1.77 2j2sA19 ARG 1192 HG2 0.02 0.46 0.13 -0.04 1.67 2.23 2j2sA19 ARG 1192 HG3 0.01 -0.27 -0.02 -0.04 1.67 1.35 2j2sA19 ARG 1192 HD2 0.03 -0.17 -0.09 -0.04 3.22 2.95 2j2sA19 ARG 1192 HD3 0.02 -0.14 -0.01 -0.04 3.22 3.05 2j2sA19 LYS 1193 H 0.01 0.33 -0.08 -0.55 8.42 8.12 2j2sA19 LYS 1193 HA 0.03 -0.06 0.33 -0.75 4.32 3.86 2j2sA19 LYS 1193 HB2 0.03 0.01 0.01 -0.04 1.87 1.88 2j2sA19 LYS 1193 HB3 0.02 0.01 0.04 -0.04 1.79 1.81 2j2sA19 LYS 1193 HG2 0.01 -0.12 0.18 -0.04 1.46 1.49 2j2sA19 LYS 1193 HG3 0.01 0.02 0.08 -0.04 1.46 1.53 2j2sA19 LYS 1193 HD2 0.01 0.06 -0.23 -0.04 1.69 1.49 2j2sA19 LYS 1193 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.58 2j2sA19 LYS 1193 HE2 0.00 -0.07 0.02 -0.04 2.99 2.90 2j2sA19 LYS 1193 HE3 0.00 0.06 0.04 -0.04 2.99 3.05 2j2sA19 CYS 1194 H 0.04 0.08 0.14 -0.55 8.50 8.22 2j2sA19 CYS 1194 HA 0.03 -0.12 0.45 -0.75 4.58 4.19 2j2sA19 CYS 1194 HB2 0.04 0.07 0.12 -0.04 2.97 3.16 2j2sA19 CYS 1194 HB3 0.07 0.06 0.04 -0.04 2.97 3.10 2j2sA19 GLN 1195 H 0.03 -0.08 0.24 -0.55 8.47 8.11 2j2sA19 GLN 1195 HA 0.02 0.26 0.80 -0.75 4.36 4.68 2j2sA19 GLN 1195 HB2 0.02 -0.15 0.19 -0.04 2.15 2.16 2j2sA19 GLN 1195 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 2j2sA19 GLN 1195 HG2 0.00 0.06 0.03 -0.04 2.40 2.45 2j2sA19 GLN 1195 HG3 0.01 0.07 -0.06 -0.04 2.39 2.38 2j2sA19 GLN 1195 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 2j2sA19 GLN 1195 HE22 -0.00 0.01 0.03 -0.04 7.69 7.69 2j2sA19 ASN 1196 H 0.04 -0.10 0.15 -0.55 8.53 8.08 2j2sA19 ASN 1196 HA 0.05 0.27 0.95 -0.75 4.76 5.27 2j2sA19 ASN 1196 HB2 0.02 0.11 -0.03 -0.04 2.88 2.94 2j2sA19 ASN 1196 HB3 0.03 -0.13 0.14 -0.04 2.79 2.80 2j2sA19 ASN 1196 HD21 0.05 0.03 -0.09 -0.04 7.03 6.98 2j2sA19 ASN 1196 HD22 0.04 0.05 0.04 -0.04 7.74 7.83 2j2sA19 LEU 1197 H 0.16 0.32 0.10 -0.55 8.37 8.41 2j2sA19 LEU 1197 HA 0.12 0.15 0.93 -0.75 4.35 4.79 2j2sA19 LEU 1197 HB2 0.63 0.05 -0.28 -0.04 1.64 2.00 2j2sA19 LEU 1197 HB3 0.13 -0.04 -0.69 -0.04 1.64 1.00 2j2sA19 LEU 1197 HG 0.17 -0.22 -0.81 -0.04 1.64 0.74 2j2sA19 LEU 1197 HD13 0.43 0.06 -0.23 -0.04 0.93 1.14 2j2sA19 LEU 1197 HD23 0.12 -0.01 -0.18 -0.04 0.89 0.78 2j2sA19 GLN 1198 H 0.07 0.95 0.27 -0.55 8.47 9.22 2j2sA19 GLN 1198 HA 0.15 0.09 0.69 -0.75 4.36 4.53 2j2sA19 GLN 1198 HB2 0.02 0.09 0.20 -0.04 2.15 2.41 2j2sA19 GLN 1198 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 2j2sA19 GLN 1198 HG2 0.02 0.01 0.01 -0.04 2.40 2.41 2j2sA19 GLN 1198 HG3 0.05 0.04 0.03 -0.04 2.39 2.46 2j2sA19 GLN 1198 HE21 0.05 -0.03 -0.08 -0.04 6.97 6.86 2j2sA19 GLN 1198 HE22 0.05 0.03 -0.02 -0.04 7.69 7.71 2j2sA19 TRP 1199 H 0.32 0.19 0.26 -0.55 7.97 8.20 2j2sA19 TRP 1199 HA 0.00 0.47 1.09 -0.75 4.62 5.43 2j2sA19 TRP 1199 HB2 0.00 -0.02 0.09 -0.04 3.23 3.26 2j2sA19 TRP 1199 HB3 0.01 -0.02 0.01 -0.04 3.23 3.18 2j2sA19 TRP 1199 HD1 0.00 0.17 -0.59 -0.04 7.22 6.76 2j2sA19 TRP 1199 HE1 0.00 -0.08 -0.21 -0.04 10.20 9.88 2j2sA19 TRP 1199 HE3 0.01 -0.01 -0.10 -0.04 7.59 7.45 2j2sA19 TRP 1199 HZ2 0.00 -0.02 -0.11 -0.04 7.44 7.28 2j2sA19 TRP 1199 HZ3 0.01 -0.07 -0.10 -0.04 7.13 6.93 2j2sA19 TRP 1199 HH2 0.01 -0.02 -0.08 -0.04 7.19 7.06 2j2sA19 MET 1200 H 0.13 0.41 0.27 -0.55 8.47 8.73 2j2sA19 MET 1200 HA 0.11 0.13 0.67 -0.75 4.52 4.67 2j2sA19 MET 1200 HB2 0.04 0.05 -0.21 -0.04 2.15 1.98 2j2sA19 MET 1200 HB3 0.00 -0.06 -0.00 -0.04 2.03 1.93 2j2sA19 MET 1200 HG2 0.02 0.15 -0.09 -0.04 2.63 2.67 2j2sA19 MET 1200 HG3 0.04 0.00 0.12 -0.04 2.56 2.69 2j2sA19 MET 1200 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 2j2sA19 PRO 1201 HA 0.11 0.00 0.52 -0.51 4.44 4.56 2j2sA19 PRO 1201 HB2 0.07 0.13 -0.01 -0.04 2.28 2.43 2j2sA19 PRO 1201 HB3 0.09 0.00 0.12 -0.04 2.02 2.20 2j2sA19 PRO 1201 HG2 0.06 0.06 0.07 -0.04 2.03 2.18 2j2sA19 PRO 1201 HG3 0.08 0.02 0.06 -0.04 2.03 2.16 2j2sA19 PRO 1201 HD2 0.05 0.12 0.19 -0.04 3.68 4.01 2j2sA19 PRO 1201 HD3 0.09 0.14 0.21 -0.04 3.65 4.05 2j2sA19 SER 1202 H 0.09 0.07 0.16 -0.55 8.46 8.23 2j2sA19 SER 1202 HA -0.04 0.16 0.58 -0.75 4.49 4.43 2j2sA19 SER 1202 HB2 0.08 0.01 0.10 -0.04 3.95 4.10 2j2sA19 SER 1202 HB3 -0.27 -0.17 0.07 -0.04 3.93 3.52 2j2sA19 LYS 1203 H -0.15 0.19 0.14 -0.55 8.42 8.05 2j2sA19 LYS 1203 HA -0.10 0.15 0.82 -0.75 4.32 4.44 2j2sA19 LYS 1203 HB2 -0.06 0.05 0.04 -0.04 1.87 1.86 2j2sA19 LYS 1203 HB3 -0.05 -0.02 0.21 -0.04 1.79 1.89 2j2sA19 LYS 1203 HG2 -0.00 0.12 -0.02 -0.04 1.46 1.52 2j2sA19 LYS 1203 HG3 -0.01 0.07 -0.16 -0.04 1.46 1.32 2j2sA19 LYS 1203 HD2 -0.01 -0.06 0.00 -0.04 1.69 1.58 2j2sA19 LYS 1203 HD3 0.01 0.02 -0.02 -0.04 1.68 1.66 2j2sA19 LYS 1203 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 2j2sA19 LYS 1203 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2j2sA19 ALA 1204 H -0.59 0.12 0.05 -0.55 8.40 7.43 2j2sA19 ALA 1204 HA -0.17 0.19 0.61 -0.75 4.34 4.21 2j2sA19 ALA 1204 HB3 -0.29 0.02 0.09 -0.04 1.41 1.19 2j2sA19 TYR 1205 H -0.78 -0.09 -0.15 -0.55 8.29 6.72 2j2sA19 TYR 1205 HA 0.00 0.28 0.75 -0.75 4.56 4.84 2j2sA19 TYR 1205 HB2 0.01 0.03 -0.08 -0.04 3.06 2.97 2j2sA19 TYR 1205 HB3 0.01 0.06 0.05 -0.04 2.98 3.05 2j2sA19 TYR 1205 HD2 0.01 0.07 -0.06 -0.04 7.15 7.13 2j2sA19 TYR 1205 HE2 0.01 0.06 -0.02 -0.04 6.85 6.86 2j2sA19 LEU 1206 H 0.03 -0.15 -0.14 -0.55 8.37 7.56 2j2sA19 LEU 1206 HA 0.06 0.16 0.51 -0.75 4.35 4.32 2j2sA19 LEU 1206 HB2 0.02 -0.03 0.06 -0.04 1.64 1.65 2j2sA19 LEU 1206 HB3 0.04 0.01 0.03 -0.04 1.64 1.68 2j2sA19 LEU 1206 HG 0.17 -0.08 -0.04 -0.04 1.64 1.64 2j2sA19 LEU 1206 HD13 0.09 0.00 0.05 -0.04 0.93 1.03 2j2sA19 LEU 1206 HD23 0.06 0.01 -0.01 -0.04 0.89 0.91 2j2sA19 GLN 1207 H -0.03 0.10 -0.27 -0.55 8.47 7.72 2j2sA19 GLN 1207 HA -0.01 -0.05 0.54 -0.75 4.36 4.09 2j2sA19 GLN 1207 HB2 -0.04 -0.01 0.17 -0.04 2.15 2.22 2j2sA19 GLN 1207 HB3 -0.05 0.04 0.18 -0.04 2.02 2.16 2j2sA19 GLN 1207 HG2 -0.03 -0.02 -0.08 -0.04 2.40 2.24 2j2sA19 GLN 1207 HG3 -0.01 -0.08 0.00 -0.04 2.39 2.25 2j2sA19 GLN 1207 HE21 -0.01 0.00 0.03 -0.04 6.97 6.95 2j2sA19 GLN 1207 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.62 2j2sA19 LYS 1208 H -0.00 0.02 0.12 -0.55 8.42 8.01 2j2sA19 LYS 1208 HA 0.00 -0.15 0.40 -0.75 4.32 3.82 2j2sA19 LYS 1208 HB2 -0.01 0.16 -0.42 -0.04 1.87 1.56 2j2sA19 LYS 1208 HB3 0.00 0.03 -0.04 -0.04 1.79 1.75 2j2sA19 LYS 1208 HG2 -0.00 -0.02 -0.00 -0.04 1.46 1.39 2j2sA19 LYS 1208 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.38 2j2sA19 LYS 1208 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2j2sA19 LYS 1208 HD3 -0.01 -0.00 -0.11 -0.04 1.68 1.51 2j2sA19 LYS 1208 HE2 -0.00 0.08 -0.05 -0.04 2.99 2.97 2j2sA19 LYS 1208 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2j2sA19 GLN 1209 H 0.01 -0.12 0.12 -0.55 8.47 7.93 2j2sA19 GLN 1209 HA 0.02 0.27 0.69 -0.75 4.36 4.58 2j2sA19 GLN 1209 HB2 0.01 -0.00 -0.23 -0.04 2.15 1.89 2j2sA19 GLN 1209 HB3 0.01 -0.12 0.01 -0.04 2.02 1.89 2j2sA19 GLN 1209 HG2 0.02 -0.03 0.03 -0.04 2.40 2.38 2j2sA19 GLN 1209 HG3 0.03 0.15 0.08 -0.04 2.39 2.61 2j2sA19 GLN 1209 HE21 0.04 0.05 0.01 -0.04 6.97 7.03 2j2sA19 GLN 1209 HE22 0.03 -0.08 -0.00 -0.04 7.69 7.59 2j2sA19 ALA 1210 H 0.01 0.01 0.16 -0.55 8.40 8.03 2j2sA19 ALA 1210 HA 0.00 -0.02 0.31 -0.75 4.34 3.89 2j2sA19 ALA 1210 HB3 0.00 0.05 0.05 -0.04 1.41 1.47 2j2sA19 LYS 1211 H 0.01 0.12 -0.32 -0.55 8.42 7.67 2j2sA19 LYS 1211 HA 0.01 -0.05 0.37 -0.75 4.32 3.89 2j2sA19 LYS 1211 HB2 0.01 0.16 -0.38 -0.04 1.87 1.62 2j2sA19 LYS 1211 HB3 0.01 -0.03 -0.11 -0.04 1.79 1.62 2j2sA19 LYS 1211 HG2 0.01 0.09 0.35 -0.04 1.46 1.86 2j2sA19 LYS 1211 HG3 0.01 0.03 0.03 -0.04 1.46 1.48 2j2sA19 LYS 1211 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 2j2sA19 LYS 1211 HD3 0.01 -0.11 0.04 -0.04 1.68 1.58 2j2sA19 LYS 1211 HE2 0.00 0.02 0.07 -0.04 2.99 3.04 2j2sA19 LYS 1211 HE3 0.00 0.01 0.03 -0.04 2.99 3.00 2j2sA19 ALA 1212 H 0.01 0.11 0.05 -0.55 8.40 8.02 2j2sA19 ALA 1212 HA 0.01 -0.07 0.40 -0.75 4.34 3.92 2j2sA19 ALA 1212 HB3 0.01 0.07 0.01 -0.04 1.41 1.46 2j2sA19 VAL 1213 H 0.01 0.08 0.08 -0.55 8.24 7.86 2j2sA19 VAL 1213 HA 0.01 0.15 0.43 -0.75 4.13 3.96 2j2sA19 VAL 1213 HB 0.00 -0.02 0.03 -0.04 2.12 2.09 2j2sA19 VAL 1213 HG13 0.00 0.02 0.01 -0.04 0.97 0.96 2j2sA19 VAL 1213 HG23 0.00 0.00 -0.02 -0.04 0.95 0.90 2j2sA19 LYS 1214 H 0.01 -0.06 -0.19 -0.55 8.42 7.63 2j2sA19 LYS 1214 HA 0.01 0.27 0.51 -0.75 4.32 4.36 2j2sA19 LYS 1214 HB2 0.00 0.03 0.03 -0.04 1.87 1.90 2j2sA19 LYS 1214 HB3 0.00 0.09 -0.16 -0.04 1.79 1.69 2j2sA19 LYS 1214 HG2 0.00 0.03 -0.06 -0.04 1.46 1.39 2j2sA19 LYS 1214 HG3 0.00 -0.14 -0.02 -0.04 1.46 1.27 2j2sA19 LYS 1214 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2j2sA19 LYS 1214 HD3 0.00 0.03 0.01 -0.04 1.68 1.69 2j2sA19 LYS 1214 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2j2sA19 LYS 1214 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96