============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 5 1.000 15.406 3.217 29.040 -99.200 -91.000 PHE 9 1.000 8.906 7.172 20.720 -99.200 -91.000 HIS 14 0.900 -0.872 6.581 12.587 -99.200 -91.000 TRP 21 1.040 8.012 7.578 26.307 -99.200 -91.000 TRP6 21 1.020 9.745 9.173 26.438 -99.200 -91.000 TRP 33 1.040 5.219 15.741 22.597 -99.200 -91.000 TRP6 33 1.020 6.996 15.679 21.041 -99.200 -91.000 TRP 43 1.040 2.859 12.568 6.162 -99.200 -91.000 TRP6 43 1.020 4.270 13.192 7.963 -99.200 -91.000 HIS 47 0.900 17.617 7.256 13.380 -99.200 -91.000 PHE 56 1.000 1.864 16.476 13.062 -99.200 -91.000 TRP 58 1.040 -0.729 23.782 8.647 -99.200 -91.000 TRP6 58 1.020 -1.134 21.865 7.326 -99.200 -91.000 TYR 68 0.840 5.742 20.742 29.452 -99.200 -91.000 TYR 82 0.840 17.268 14.508 21.294 -99.200 -91.000 TYR 83 0.840 19.884 9.092 16.006 -99.200 -91.000 TYR 84 0.840 16.323 17.930 15.461 -99.200 -91.000 PHE 90 1.000 6.428 25.305 4.944 -99.200 -91.000 HIS 94 0.900 12.758 26.895 20.789 -99.200 -91.000 TYR 95 0.840 14.226 19.786 20.069 -99.200 -91.000 PHE 109 1.000 9.308 17.467 33.587 -99.200 -91.000 PHE 113 1.000 19.654 21.039 22.639 -99.200 -91.000 PHE 127 1.000 4.494 16.363 3.313 -99.200 -91.000 TRP 142 1.040 14.907 10.591 10.606 -99.200 -91.000 TRP6 142 1.020 13.495 10.805 12.475 -99.200 -91.000 TYR 155 0.840 9.320 11.186 36.668 -99.200 -91.000 PHE 158 1.000 13.104 14.256 24.245 -99.200 -91.000 HIS 160 0.900 6.208 21.261 18.375 -99.200 -91.000 TYR 161 0.840 9.221 26.168 25.040 -99.200 -91.000 TYR 168 0.840 7.215 16.801 10.084 -99.200 -91.000 PHE 176 1.000 15.797 8.121 28.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3km5A1 GLY 1155 HA2 0.02 -0.03 0.19 -0.51 4.01 3.69 3km5A1 GLY 1155 HA3 0.03 0.25 0.19 -0.51 4.01 3.97 3km5A1 SER 1156 H 0.02 0.14 0.12 -0.55 8.46 8.20 3km5A1 SER 1156 HA 0.03 0.13 0.43 -0.75 4.49 4.32 3km5A1 SER 1156 HB2 0.02 0.02 0.12 -0.04 3.95 4.06 3km5A1 SER 1156 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 3km5A1 ALA 1157 H 0.04 0.08 -0.24 -0.55 8.40 7.74 3km5A1 ALA 1157 HA 0.05 0.20 0.75 -0.75 4.34 4.59 3km5A1 ALA 1157 HB3 0.04 -0.00 0.04 -0.04 1.41 1.44 3km5A1 ASP 1158 H 0.08 0.30 -0.37 -0.55 8.40 7.87 3km5A1 ASP 1158 HA 0.14 0.10 0.48 -0.75 4.63 4.60 3km5A1 ASP 1158 HB2 0.07 0.02 0.07 -0.04 2.71 2.82 3km5A1 ASP 1158 HB3 0.06 -0.05 -0.01 -0.04 2.70 2.65 3km5A1 PHE 1159 H 0.00 0.40 0.39 -0.55 8.34 8.58 3km5A1 PHE 1159 HA 0.06 0.09 0.65 -0.75 4.62 4.66 3km5A1 PHE 1159 HB2 0.04 -0.08 0.12 -0.04 3.15 3.20 3km5A1 PHE 1159 HB3 0.03 0.22 -0.24 -0.04 3.06 3.03 3km5A1 PHE 1159 HD2 0.05 0.16 -0.13 -0.04 7.28 7.33 3km5A1 PHE 1159 HE2 -0.11 -0.02 -0.09 -0.04 7.38 7.12 3km5A1 PHE 1159 HZ -0.68 -0.01 -0.07 -0.04 7.32 6.52 3km5A1 THR 1160 H 0.21 0.22 0.18 -0.55 8.28 8.35 3km5A1 THR 1160 HA -0.05 0.32 0.96 -0.75 4.39 4.86 3km5A1 THR 1160 HB 0.06 -0.05 -0.03 -0.04 4.32 4.26 3km5A1 THR 1160 HG23 0.02 -0.01 -0.47 -0.04 1.22 0.72 3km5A1 GLU 1161 H 0.09 0.85 0.25 -0.55 8.60 9.24 3km5A1 GLU 1161 HA 0.07 0.11 0.93 -0.75 4.29 4.65 3km5A1 GLU 1161 HB2 0.48 0.11 0.09 -0.04 2.09 2.74 3km5A1 GLU 1161 HB3 0.14 0.02 0.22 -0.04 1.99 2.33 3km5A1 GLU 1161 HG2 -0.26 0.09 -0.06 -0.04 2.34 2.07 3km5A1 GLU 1161 HG3 -1.64 -0.11 -0.24 -0.04 2.34 0.31 3km5A1 THR 1162 H -0.10 0.18 0.15 -0.55 8.28 7.96 3km5A1 THR 1162 HA -0.07 0.10 0.95 -0.75 4.39 4.62 3km5A1 THR 1162 HB -0.02 0.07 0.10 -0.04 4.32 4.44 3km5A1 THR 1162 HG23 -0.00 0.06 -0.12 -0.04 1.22 1.12 3km5A1 PHE 1163 H -0.42 0.08 0.00 -0.55 8.34 7.44 3km5A1 PHE 1163 HA 0.03 0.02 0.24 -0.75 4.62 4.16 3km5A1 PHE 1163 HB2 -0.03 0.31 -0.20 -0.04 3.15 3.18 3km5A1 PHE 1163 HB3 -0.03 0.02 -0.02 -0.04 3.06 2.99 3km5A1 PHE 1163 HD2 -0.10 0.03 -0.16 -0.04 7.28 7.01 3km5A1 PHE 1163 HE2 -0.59 0.02 -0.20 -0.04 7.38 6.57 3km5A1 PHE 1163 HZ -0.93 0.04 -0.14 -0.04 7.32 6.25 3km5A1 GLU 1164 H 0.03 -0.00 -0.45 -0.55 8.60 7.63 3km5A1 GLU 1164 HA 0.06 0.08 0.34 -0.75 4.29 4.01 3km5A1 GLU 1164 HB2 0.02 -0.01 0.05 -0.04 2.09 2.12 3km5A1 GLU 1164 HB3 0.02 0.05 0.09 -0.04 1.99 2.10 3km5A1 GLU 1164 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 3km5A1 GLU 1164 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 3km5A1 SER 1165 H 0.05 -0.06 -0.17 -0.55 8.46 7.73 3km5A1 SER 1165 HA 0.05 0.20 0.65 -0.75 4.49 4.64 3km5A1 SER 1165 HB2 0.05 0.06 0.13 -0.04 3.95 4.14 3km5A1 SER 1165 HB3 0.04 -0.03 0.07 -0.04 3.93 3.97 3km5A1 SER 1166 H 0.12 0.25 -0.50 -0.55 8.46 7.77 3km5A1 SER 1166 HA 0.10 0.15 0.79 -0.75 4.49 4.77 3km5A1 SER 1166 HB2 0.19 0.17 0.03 -0.04 3.95 4.30 3km5A1 SER 1166 HB3 0.12 0.06 0.06 -0.04 3.93 4.13 3km5A1 THR 1167 H 0.07 0.18 0.09 -0.55 8.28 8.07 3km5A1 THR 1167 HA 0.07 0.18 0.89 -0.75 4.39 4.77 3km5A1 THR 1167 HB 0.05 -0.02 0.02 -0.04 4.32 4.33 3km5A1 THR 1167 HG23 0.06 0.05 -0.08 -0.04 1.22 1.21 3km5A1 HIS 1168 H 0.14 0.11 0.06 -0.55 8.41 8.17 3km5A1 HIS 1168 HA -0.00 0.08 0.20 -0.75 4.63 4.15 3km5A1 HIS 1168 HB2 -0.02 -0.09 0.10 -0.04 3.26 3.22 3km5A1 HIS 1168 HB3 -0.00 0.05 0.11 -0.04 3.20 3.32 3km5A1 HIS 1168 HD2 -0.00 0.03 -0.18 -0.04 6.97 6.78 3km5A1 HIS 1168 HE1 -0.05 0.01 -0.01 -0.04 7.75 7.66 3km5A1 GLY 1169 H -0.40 0.69 0.34 -0.55 8.43 8.51 3km5A1 GLY 1169 HA2 -0.21 -0.03 0.36 -0.51 4.01 3.61 3km5A1 GLY 1169 HA3 -0.11 0.08 0.50 -0.51 4.01 3.97 3km5A1 GLU 1170 H -0.03 0.45 -0.14 -0.55 8.60 8.34 3km5A1 GLU 1170 HA 0.02 0.17 0.99 -0.75 4.29 4.72 3km5A1 GLU 1170 HB2 0.04 -0.03 0.04 -0.04 2.09 2.11 3km5A1 GLU 1170 HB3 0.05 0.03 0.11 -0.04 1.99 2.14 3km5A1 GLU 1170 HG2 0.03 0.08 -0.26 -0.04 2.34 2.15 3km5A1 GLU 1170 HG3 0.04 -0.05 -0.04 -0.04 2.34 2.25 3km5A1 ALA 1171 H 0.06 0.11 0.16 -0.55 8.40 8.18 3km5A1 ALA 1171 HA 0.08 0.15 0.60 -0.75 4.34 4.42 3km5A1 ALA 1171 HB3 0.11 0.01 0.07 -0.04 1.41 1.56 3km5A1 PRO 1172 HA 0.15 -0.03 0.39 -0.51 4.44 4.45 3km5A1 PRO 1172 HB2 0.20 0.07 -0.15 -0.04 2.28 2.35 3km5A1 PRO 1172 HB3 0.29 -0.03 0.01 -0.04 2.02 2.24 3km5A1 PRO 1172 HG2 -0.26 0.03 -0.06 -0.04 2.03 1.71 3km5A1 PRO 1172 HG3 -0.21 0.01 -0.04 -0.04 2.03 1.75 3km5A1 PRO 1172 HD2 0.11 0.11 0.03 -0.04 3.68 3.89 3km5A1 PRO 1172 HD3 0.04 0.14 0.08 -0.04 3.65 3.86 3km5A1 ALA 1173 H 0.19 0.02 0.14 -0.55 8.40 8.21 3km5A1 ALA 1173 HA 0.15 0.08 0.49 -0.75 4.34 4.30 3km5A1 ALA 1173 HB3 0.12 0.00 0.05 -0.04 1.41 1.54 3km5A1 GLU 1174 H 0.13 0.15 0.18 -0.55 8.60 8.51 3km5A1 GLU 1174 HA 0.04 0.01 0.32 -0.75 4.29 3.90 3km5A1 GLU 1174 HB2 0.13 0.19 0.07 -0.04 2.09 2.44 3km5A1 GLU 1174 HB3 -0.08 -0.04 0.20 -0.04 1.99 2.02 3km5A1 GLU 1174 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 3km5A1 GLU 1174 HG3 0.07 -0.07 -0.33 -0.04 2.34 1.97 3km5A1 TRP 1175 H 0.39 0.40 -0.39 -0.55 7.97 7.82 3km5A1 TRP 1175 HA 0.08 0.23 0.82 -0.75 4.62 4.99 3km5A1 TRP 1175 HB2 0.11 -0.01 -0.11 -0.04 3.23 3.17 3km5A1 TRP 1175 HB3 0.07 0.04 0.01 -0.04 3.23 3.30 3km5A1 TRP 1175 HD1 0.13 0.28 -0.40 -0.04 7.22 7.18 3km5A1 TRP 1175 HE1 0.01 -0.09 -0.08 -0.04 10.20 10.00 3km5A1 TRP 1175 HE3 0.08 -0.01 -0.60 -0.04 7.59 7.02 3km5A1 TRP 1175 HZ2 0.21 -0.04 -0.04 -0.04 7.44 7.54 3km5A1 TRP 1175 HZ3 0.31 0.09 -0.17 -0.04 7.13 7.31 3km5A1 TRP 1175 HH2 0.48 0.01 -0.09 -0.04 7.19 7.54 3km5A1 THR 1176 H 0.21 0.58 0.26 -0.55 8.28 8.79 3km5A1 THR 1176 HA 0.15 0.21 0.87 -0.75 4.39 4.86 3km5A1 THR 1176 HB 0.07 -0.01 0.13 -0.04 4.32 4.46 3km5A1 THR 1176 HG23 0.04 0.00 -0.12 -0.04 1.22 1.11 3km5A1 THR 1177 H 0.11 0.25 0.23 -0.55 8.28 8.33 3km5A1 THR 1177 HA 0.18 0.34 1.12 -0.75 4.39 5.28 3km5A1 THR 1177 HB 0.27 -0.03 0.15 -0.04 4.32 4.67 3km5A1 THR 1177 HG23 0.19 0.03 -0.13 -0.04 1.22 1.27 3km5A1 ILE 1178 H 0.24 0.56 0.38 -0.55 8.25 8.88 3km5A1 ILE 1178 HA 0.08 0.18 0.76 -0.75 4.18 4.45 3km5A1 ILE 1178 HB 0.04 -0.09 0.19 -0.04 1.89 1.99 3km5A1 ILE 1178 HG12 -0.03 0.09 -0.02 -0.04 1.49 1.49 3km5A1 ILE 1178 HG13 -0.01 -0.03 -0.36 -0.04 1.21 0.77 3km5A1 ILE 1178 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 3km5A1 ILE 1178 HD13 -0.34 0.04 -0.03 -0.04 0.88 0.51 3km5A1 ASP 1179 H 0.09 0.25 0.03 -0.55 8.40 8.22 3km5A1 ASP 1179 HA 0.11 0.14 0.90 -0.75 4.63 5.03 3km5A1 ASP 1179 HB2 0.07 0.06 0.01 -0.04 2.71 2.81 3km5A1 ASP 1179 HB3 0.06 0.08 0.19 -0.04 2.70 2.99 3km5A1 ALA 1180 H 0.19 0.54 0.12 -0.55 8.40 8.70 3km5A1 ALA 1180 HA 0.07 0.06 0.37 -0.75 4.34 4.08 3km5A1 ALA 1180 HB3 0.19 0.03 0.11 -0.04 1.41 1.70 3km5A1 ASP 1181 H 0.07 0.06 -0.03 -0.55 8.40 7.96 3km5A1 ASP 1181 HA 0.04 0.16 0.54 -0.75 4.63 4.62 3km5A1 ASP 1181 HB2 0.01 0.09 0.09 -0.04 2.71 2.86 3km5A1 ASP 1181 HB3 0.03 0.05 0.08 -0.04 2.70 2.82 3km5A1 GLY 1182 H 0.04 0.06 -0.35 -0.55 8.43 7.63 3km5A1 GLY 1182 HA2 0.02 0.06 0.29 -0.51 4.01 3.87 3km5A1 GLY 1182 HA3 0.02 0.19 0.43 -0.51 4.01 4.14 3km5A1 ASP 1183 H 0.01 0.01 -0.10 -0.55 8.40 7.76 3km5A1 ASP 1183 HA -0.01 0.28 0.67 -0.75 4.63 4.82 3km5A1 ASP 1183 HB2 -0.03 0.05 0.12 -0.04 2.71 2.82 3km5A1 ASP 1183 HB3 -0.02 0.06 -0.02 -0.04 2.70 2.68 3km5A1 GLY 1184 H 0.01 0.04 -0.29 -0.55 8.43 7.64 3km5A1 GLY 1184 HA2 0.01 -0.00 0.23 -0.51 4.01 3.73 3km5A1 GLY 1184 HA3 -0.01 0.14 0.35 -0.51 4.01 3.97 3km5A1 GLN 1185 H -0.00 0.02 -0.31 -0.55 8.47 7.63 3km5A1 GLN 1185 HA -0.01 0.18 0.78 -0.75 4.36 4.56 3km5A1 GLN 1185 HB2 -0.03 -0.08 -0.04 -0.04 2.15 1.96 3km5A1 GLN 1185 HB3 -0.02 0.00 -0.02 -0.04 2.02 1.94 3km5A1 GLN 1185 HG2 -0.06 0.09 -0.14 -0.04 2.40 2.25 3km5A1 GLN 1185 HG3 -0.04 0.15 -0.45 -0.04 2.39 2.00 3km5A1 GLN 1185 HE21 -0.19 0.01 -0.06 -0.04 6.97 6.69 3km5A1 GLN 1185 HE22 -0.12 -0.03 -0.05 -0.04 7.69 7.45 3km5A1 GLY 1186 H 0.03 0.29 0.06 -0.55 8.43 8.26 3km5A1 GLY 1186 HA2 -0.04 0.09 0.70 -0.51 4.01 4.26 3km5A1 GLY 1186 HA3 0.08 0.00 0.26 -0.51 4.01 3.84 3km5A1 TRP 1187 H 0.31 0.09 0.10 -0.55 7.97 7.92 3km5A1 TRP 1187 HA 0.01 0.42 0.75 -0.75 4.62 5.05 3km5A1 TRP 1187 HB2 0.02 -0.03 0.11 -0.04 3.23 3.29 3km5A1 TRP 1187 HB3 -0.09 0.00 -0.05 -0.04 3.23 3.05 3km5A1 TRP 1187 HD1 0.09 0.02 -0.34 -0.04 7.22 6.94 3km5A1 TRP 1187 HE1 0.08 0.34 -0.27 -0.04 10.20 10.30 3km5A1 TRP 1187 HE3 -0.20 0.00 -0.32 -0.04 7.59 7.03 3km5A1 TRP 1187 HZ2 0.06 -0.03 -0.32 -0.04 7.44 7.11 3km5A1 TRP 1187 HZ3 -0.26 0.06 -0.31 -0.04 7.13 6.58 3km5A1 TRP 1187 HH2 -0.23 0.03 -0.21 -0.04 7.19 6.74 3km5A1 LEU 1188 H 0.15 0.55 0.41 -0.55 8.37 8.93 3km5A1 LEU 1188 HA 0.06 0.19 0.73 -0.75 4.35 4.57 3km5A1 LEU 1188 HB2 0.06 -0.07 -0.05 -0.04 1.64 1.54 3km5A1 LEU 1188 HB3 -0.04 0.07 -0.14 -0.04 1.64 1.48 3km5A1 LEU 1188 HG 0.06 -0.03 -0.45 -0.04 1.64 1.19 3km5A1 LEU 1188 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3km5A1 LEU 1188 HD23 0.02 0.06 -0.30 -0.04 0.89 0.63 3km5A1 CYS 1189 H -0.03 0.78 0.26 -0.55 8.50 8.97 3km5A1 CYS 1189 HA -0.17 0.22 0.86 -0.75 4.58 4.74 3km5A1 CYS 1189 HB2 -0.02 -0.11 0.04 -0.04 2.97 2.85 3km5A1 CYS 1189 HB3 -0.01 0.23 0.10 -0.04 2.97 3.25 3km5A1 LEU 1190 H -0.07 0.53 0.27 -0.55 8.37 8.54 3km5A1 LEU 1190 HA -0.05 0.07 0.77 -0.75 4.35 4.38 3km5A1 LEU 1190 HB2 -0.06 -0.03 -0.07 -0.04 1.64 1.44 3km5A1 LEU 1190 HB3 -0.02 0.03 -0.06 -0.04 1.64 1.54 3km5A1 LEU 1190 HG 0.01 0.08 -0.29 -0.04 1.64 1.40 3km5A1 LEU 1190 HD13 0.12 -0.00 -0.18 -0.04 0.93 0.82 3km5A1 LEU 1190 HD23 -0.02 0.04 -0.11 -0.04 0.89 0.76 3km5A1 SER 1191 H 0.55 0.17 0.13 -0.55 8.46 8.77 3km5A1 SER 1191 HA 0.00 0.35 0.99 -0.75 4.49 5.08 3km5A1 SER 1191 HB2 0.06 0.07 -0.02 -0.04 3.95 4.01 3km5A1 SER 1191 HB3 -0.02 0.00 0.11 -0.04 3.93 3.98 3km5A1 SER 1192 H -0.06 0.74 0.28 -0.55 8.46 8.86 3km5A1 SER 1192 HA -0.18 0.18 0.55 -0.75 4.49 4.28 3km5A1 SER 1192 HB2 -0.08 0.23 0.16 -0.04 3.95 4.22 3km5A1 SER 1192 HB3 -0.08 -0.10 0.03 -0.04 3.93 3.74 3km5A1 GLY 1193 H -0.07 -0.02 -0.26 -0.55 8.43 7.53 3km5A1 GLY 1193 HA2 -0.07 0.17 0.54 -0.51 4.01 4.14 3km5A1 GLY 1193 HA3 -0.06 -0.02 0.24 -0.51 4.01 3.66 3km5A1 GLN 1194 H -0.19 0.30 -0.39 -0.55 8.47 7.65 3km5A1 GLN 1194 HA -0.18 0.23 0.91 -0.75 4.36 4.56 3km5A1 GLN 1194 HB2 -0.84 -0.03 0.11 -0.04 2.15 1.35 3km5A1 GLN 1194 HB3 -0.66 0.02 0.05 -0.04 2.02 1.38 3km5A1 GLN 1194 HG2 -0.22 -0.12 -0.20 -0.04 2.40 1.82 3km5A1 GLN 1194 HG3 -0.44 -0.03 -0.01 -0.04 2.39 1.87 3km5A1 GLN 1194 HE21 -0.08 0.01 0.04 -0.04 6.97 6.89 3km5A1 GLN 1194 HE22 -0.20 -0.02 0.05 -0.04 7.69 7.48 3km5A1 LEU 1195 H -0.23 0.30 0.08 -0.55 8.37 7.97 3km5A1 LEU 1195 HA -0.12 0.18 0.95 -0.75 4.35 4.59 3km5A1 LEU 1195 HB2 -0.56 0.01 0.08 -0.04 1.64 1.13 3km5A1 LEU 1195 HB3 -0.92 -0.08 -0.02 -0.04 1.64 0.58 3km5A1 LEU 1195 HG -0.06 -0.05 -0.20 -0.04 1.64 1.29 3km5A1 LEU 1195 HD13 -0.19 -0.02 -0.12 -0.04 0.93 0.57 3km5A1 LEU 1195 HD23 0.16 0.06 0.01 -0.04 0.89 1.08 3km5A1 ASP 1196 H -0.00 0.17 0.08 -0.55 8.40 8.10 3km5A1 ASP 1196 HA -0.03 0.18 0.31 -0.75 4.63 4.33 3km5A1 TRP 1197 H 0.08 -0.04 -0.26 -0.55 7.97 7.19 3km5A1 TRP 1197 HA -0.06 0.22 0.29 -0.75 4.62 4.32 3km5A1 TRP 1197 HB2 -0.54 -0.06 0.05 -0.04 3.23 2.65 3km5A1 TRP 1197 HB3 0.07 0.06 0.03 -0.04 3.23 3.35 3km5A1 TRP 1197 HD1 0.20 0.01 -0.02 -0.04 7.22 7.37 3km5A1 TRP 1197 HE1 0.18 0.39 0.02 -0.04 10.20 10.74 3km5A1 TRP 1197 HE3 -0.27 0.06 -0.38 -0.04 7.59 6.95 3km5A1 TRP 1197 HZ2 0.28 -0.03 -0.29 -0.04 7.44 7.36 3km5A1 TRP 1197 HZ3 -0.66 0.01 -0.22 -0.04 7.13 6.22 3km5A1 TRP 1197 HH2 -0.43 -0.02 -0.22 -0.04 7.19 6.48 3km5A1 LEU 1198 H -0.49 0.28 -0.49 -0.55 8.37 7.12 3km5A1 LEU 1198 HA -0.22 0.06 0.37 -0.75 4.35 3.81 3km5A1 LEU 1198 HB2 -1.48 -0.09 -0.15 -0.04 1.64 -0.12 3km5A1 LEU 1198 HB3 -0.55 0.12 -0.02 -0.04 1.64 1.15 3km5A1 LEU 1198 HG -0.17 -0.00 -0.56 -0.04 1.64 0.87 3km5A1 LEU 1198 HD13 -0.23 -0.00 -0.23 -0.04 0.93 0.43 3km5A1 LEU 1198 HD23 -0.25 -0.03 -0.48 -0.04 0.89 0.10 3km5A1 THR 1199 H 0.06 0.23 0.11 -0.55 8.28 8.13 3km5A1 THR 1199 HA -0.00 0.10 0.65 -0.75 4.39 4.38 3km5A1 THR 1199 HB 0.17 -0.02 0.05 -0.04 4.32 4.49 3km5A1 THR 1199 HG23 0.04 0.06 -0.06 -0.04 1.22 1.21 3km5A1 ALA 1200 H -0.01 0.13 -0.06 -0.55 8.40 7.91 3km5A1 ALA 1200 HA 0.14 0.04 0.34 -0.75 4.34 4.10 3km5A1 ALA 1200 HB3 -0.08 0.08 -0.44 -0.04 1.41 0.93 3km5A1 HIS 1201 H -0.83 0.09 0.02 -0.55 8.41 7.14 3km5A1 HIS 1201 HA -1.23 0.13 0.41 -0.75 4.63 3.18 3km5A1 HIS 1201 HB2 -2.68 0.00 -0.02 -0.04 3.26 0.53 3km5A1 HIS 1201 HB3 -0.92 -0.09 0.02 -0.04 3.20 2.17 3km5A1 HIS 1201 HD2 -0.59 -0.00 -0.02 -0.04 6.97 6.32 3km5A1 HIS 1201 HE1 -1.08 0.00 -0.09 -0.04 7.75 6.54 3km5A1 GLY 1202 H -0.30 0.12 -0.02 -0.55 8.43 7.68 3km5A1 GLY 1202 HA2 -0.30 0.21 0.64 -0.51 4.01 4.06 3km5A1 GLY 1202 HA3 -0.22 -0.02 0.28 -0.51 4.01 3.54 3km5A1 GLY 1203 H -0.12 0.15 0.08 -0.55 8.43 7.99 3km5A1 GLY 1203 HA2 -0.06 0.07 0.33 -0.51 4.01 3.83 3km5A1 GLY 1203 HA3 -0.05 -0.02 0.49 -0.51 4.01 3.92 3km5A1 SER 1204 H -0.02 0.08 0.24 -0.55 8.46 8.22 3km5A1 SER 1204 HA -0.04 0.00 0.95 -0.75 4.49 4.64 3km5A1 SER 1204 HB2 -0.03 -0.18 0.16 -0.04 3.95 3.86 3km5A1 SER 1204 HB3 -0.03 0.00 0.03 -0.04 3.93 3.89 3km5A1 ASN 1205 H 0.01 0.15 0.15 -0.55 8.53 8.28 3km5A1 ASN 1205 HA 0.01 0.30 1.02 -0.75 4.76 5.33 3km5A1 ASN 1205 HB2 0.09 -0.10 -0.19 -0.04 2.88 2.64 3km5A1 ASN 1205 HB3 0.11 0.10 -0.07 -0.04 2.79 2.88 3km5A1 ASN 1205 HD21 0.06 0.04 -0.00 -0.04 7.03 7.08 3km5A1 ASN 1205 HD22 0.09 0.35 0.04 -0.04 7.74 8.18 3km5A1 VAL 1206 H -0.01 0.59 0.38 -0.55 8.24 8.65 3km5A1 VAL 1206 HA 0.05 0.16 0.80 -0.75 4.13 4.39 3km5A1 VAL 1206 HB 0.15 0.12 0.16 -0.04 2.12 2.50 3km5A1 VAL 1206 HG13 0.17 -0.01 -0.25 -0.04 0.97 0.84 3km5A1 VAL 1206 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.67 3km5A1 VAL 1207 H -0.47 0.56 0.36 -0.55 8.24 8.14 3km5A1 VAL 1207 HA -0.34 0.23 0.81 -0.75 4.13 4.07 3km5A1 VAL 1207 HB -1.99 -0.04 -0.04 -0.04 2.12 0.01 3km5A1 VAL 1207 HG13 -0.66 0.02 -0.09 -0.04 0.97 0.20 3km5A1 VAL 1207 HG23 -0.25 -0.01 -0.16 -0.04 0.95 0.49 3km5A1 SER 1208 H 0.09 0.41 0.31 -0.55 8.46 8.72 3km5A1 SER 1208 HA -0.04 0.33 1.09 -0.75 4.49 5.12 3km5A1 SER 1208 HB2 -0.27 -0.01 -0.07 -0.04 3.95 3.56 3km5A1 SER 1208 HB3 -0.03 -0.05 -0.25 -0.04 3.93 3.56 3km5A1 SER 1209 H -0.50 0.61 0.35 -0.55 8.46 8.37 3km5A1 SER 1209 HA -0.29 0.18 0.49 -0.75 4.49 4.11 3km5A1 SER 1209 HB2 -2.34 0.01 -0.11 -0.04 3.95 1.47 3km5A1 SER 1209 HB3 -1.51 0.01 0.03 -0.04 3.93 2.42 3km5A1 PHE 1210 H 0.16 0.20 0.07 -0.55 8.34 8.22 3km5A1 PHE 1210 HA 0.13 0.21 1.07 -0.75 4.62 5.28 3km5A1 PHE 1210 HB2 -0.02 -0.03 -0.01 -0.04 3.15 3.04 3km5A1 PHE 1210 HB3 0.04 0.03 -0.20 -0.04 3.06 2.89 3km5A1 PHE 1210 HD2 0.10 0.18 -0.02 -0.04 7.28 7.51 3km5A1 PHE 1210 HE2 0.14 0.08 -0.13 -0.04 7.38 7.43 3km5A1 PHE 1210 HZ 0.38 0.01 -0.19 -0.04 7.32 7.47 3km5A1 SER 1211 H 0.23 0.43 0.04 -0.55 8.46 8.61 3km5A1 SER 1211 HA 0.03 0.21 0.72 -0.75 4.49 4.71 3km5A1 SER 1211 HB2 0.03 -0.09 0.02 -0.04 3.95 3.86 3km5A1 SER 1211 HB3 0.02 0.12 -0.18 -0.04 3.93 3.86 3km5A1 TRP 1212 H 0.35 0.54 0.15 -0.55 7.97 8.46 3km5A1 TRP 1212 HA -0.02 0.22 0.37 -0.75 4.62 4.44 3km5A1 TRP 1212 HB2 -0.10 0.03 -0.11 -0.04 3.23 3.01 3km5A1 TRP 1212 HB3 -0.08 0.04 0.04 -0.04 3.23 3.19 3km5A1 TRP 1212 HD1 -0.10 -0.01 -0.23 -0.04 7.22 6.84 3km5A1 TRP 1212 HE1 -0.10 0.05 -0.25 -0.04 10.20 9.86 3km5A1 TRP 1212 HE3 -0.06 0.14 -0.36 -0.04 7.59 7.27 3km5A1 TRP 1212 HZ2 -0.11 0.14 -0.18 -0.04 7.44 7.25 3km5A1 TRP 1212 HZ3 -0.16 -0.00 -0.50 -0.04 7.13 6.43 3km5A1 TRP 1212 HH2 -0.13 0.08 -0.12 -0.04 7.19 6.97 3km5A1 ASN 1213 H -0.84 0.53 -0.03 -0.55 8.53 7.64 3km5A1 ASN 1213 HA -0.54 0.11 0.65 -0.75 4.76 4.23 3km5A1 ASN 1213 HB2 -0.50 0.10 -0.16 -0.04 2.88 2.27 3km5A1 ASN 1213 HB3 -0.38 0.06 0.05 -0.04 2.79 2.48 3km5A1 ASN 1213 HD21 -0.40 0.00 0.01 -0.04 7.03 6.60 3km5A1 ASN 1213 HD22 -0.41 0.07 -0.00 -0.04 7.74 7.35 3km5A1 GLY 1214 H -2.68 0.20 -0.09 -0.55 8.43 5.31 3km5A1 GLY 1214 HA2 -0.66 0.04 0.28 -0.51 4.01 3.17 3km5A1 GLY 1214 HA3 -0.51 0.16 0.54 -0.51 4.01 3.68 3km5A1 MET 1215 H -1.19 0.02 -0.78 -0.55 8.47 5.98 3km5A1 MET 1215 HA -0.22 0.10 0.39 -0.75 4.52 4.04 3km5A1 MET 1215 HB2 -0.13 0.01 0.10 -0.04 2.15 2.09 3km5A1 MET 1215 HB3 -0.20 0.12 -0.14 -0.04 2.03 1.76 3km5A1 MET 1215 HG2 -0.27 0.00 -0.17 -0.04 2.63 2.15 3km5A1 MET 1215 HG3 -0.22 0.04 -0.35 -0.04 2.56 1.99 3km5A1 MET 1215 HE3 -0.09 -0.00 -0.06 -0.04 2.10 1.90 3km5A1 ALA 1216 H 0.02 0.18 0.11 -0.55 8.40 8.16 3km5A1 ALA 1216 HA 0.16 0.09 0.69 -0.75 4.34 4.53 3km5A1 ALA 1216 HB3 0.10 0.03 0.10 -0.04 1.41 1.60 3km5A1 LEU 1217 H 0.03 0.52 0.35 -0.55 8.37 8.73 3km5A1 LEU 1217 HA -0.04 0.17 0.76 -0.75 4.35 4.49 3km5A1 LEU 1217 HB2 -0.01 -0.04 -0.14 -0.04 1.64 1.41 3km5A1 LEU 1217 HB3 -0.04 -0.03 -0.05 -0.04 1.64 1.48 3km5A1 LEU 1217 HG -0.12 -0.01 -0.57 -0.04 1.64 0.90 3km5A1 LEU 1217 HD13 -0.05 -0.02 -0.27 -0.04 0.93 0.55 3km5A1 LEU 1217 HD23 -0.10 0.06 -0.17 -0.04 0.89 0.64 3km5A1 ASN 1218 H -0.04 0.16 0.01 -0.55 8.53 8.12 3km5A1 ASN 1218 HA -0.05 0.28 0.92 -0.75 4.76 5.16 3km5A1 ASN 1218 HB2 -0.02 -0.02 0.15 -0.04 2.88 2.94 3km5A1 ASN 1218 HB3 -0.02 0.03 0.15 -0.04 2.79 2.90 3km5A1 ASN 1218 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.90 3km5A1 ASN 1218 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.67 3km5A1 PRO 1219 HA -0.07 -0.03 0.41 -0.51 4.44 4.24 3km5A1 PRO 1219 HB2 -0.32 0.11 -0.08 -0.04 2.28 1.95 3km5A1 PRO 1219 HB3 -0.20 0.08 0.02 -0.04 2.02 1.87 3km5A1 PRO 1219 HG2 -0.51 0.01 -0.17 -0.04 2.03 1.31 3km5A1 PRO 1219 HG3 -0.75 0.01 -0.24 -0.04 2.03 1.01 3km5A1 PRO 1219 HD2 -0.14 0.34 0.11 -0.04 3.68 3.95 3km5A1 PRO 1219 HD3 -0.12 0.04 -0.18 -0.04 3.65 3.36 3km5A1 ASP 1220 H 0.01 0.01 0.09 -0.55 8.40 7.96 3km5A1 ASP 1220 HA 0.07 0.25 0.37 -0.75 4.63 4.57 3km5A1 ASP 1220 HB2 0.09 0.15 0.14 -0.04 2.71 3.05 3km5A1 ASP 1220 HB3 0.10 -0.16 0.18 -0.04 2.70 2.77 3km5A1 ASN 1221 H 0.04 0.68 0.22 -0.55 8.53 8.93 3km5A1 ASN 1221 HA 0.22 0.21 1.14 -0.75 4.76 5.57 3km5A1 ASN 1221 HB2 -0.21 -0.00 0.20 -0.04 2.88 2.83 3km5A1 ASN 1221 HB3 0.00 -0.03 0.13 -0.04 2.79 2.85 3km5A1 ASN 1221 HD21 -0.10 0.09 -0.07 -0.04 7.03 6.91 3km5A1 ASN 1221 HD22 -0.29 -0.03 -0.04 -0.04 7.74 7.34 3km5A1 TYR 1222 H 0.50 0.55 0.48 -0.55 8.29 9.27 3km5A1 TYR 1222 HA 0.26 0.33 1.08 -0.75 4.56 5.47 3km5A1 TYR 1222 HB2 0.05 -0.13 0.17 -0.04 3.06 3.10 3km5A1 TYR 1222 HB3 -0.09 0.06 -0.14 -0.04 2.98 2.77 3km5A1 TYR 1222 HD2 -0.18 0.00 -0.12 -0.04 7.15 6.81 3km5A1 TYR 1222 HE2 -0.07 0.04 -0.12 -0.04 6.85 6.66 3km5A1 LEU 1223 H 0.02 0.72 0.36 -0.55 8.37 8.93 3km5A1 LEU 1223 HA -0.02 0.21 0.97 -0.75 4.35 4.76 3km5A1 LEU 1223 HB2 -2.01 -0.04 0.01 -0.04 1.64 -0.44 3km5A1 LEU 1223 HB3 -0.95 -0.01 0.24 -0.04 1.64 0.88 3km5A1 LEU 1223 HG -0.21 0.03 -0.26 -0.04 1.64 1.16 3km5A1 LEU 1223 HD13 -0.29 0.02 -0.04 -0.04 0.93 0.57 3km5A1 LEU 1223 HD23 -1.28 -0.02 -0.10 -0.04 0.89 -0.54 3km5A1 ILE 1224 H 0.29 0.77 0.31 -0.55 8.25 9.07 3km5A1 ILE 1224 HA 0.23 0.21 0.94 -0.75 4.18 4.80 3km5A1 ILE 1224 HB 0.10 -0.06 0.02 -0.04 1.89 1.92 3km5A1 ILE 1224 HG12 -0.24 0.00 -0.30 -0.04 1.49 0.92 3km5A1 ILE 1224 HG13 0.06 -0.15 -0.49 -0.04 1.21 0.60 3km5A1 ILE 1224 HG23 0.14 0.06 -0.18 -0.04 0.93 0.91 3km5A1 ILE 1224 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 3km5A1 SER 1225 H 0.14 0.58 0.34 -0.55 8.46 8.98 3km5A1 SER 1225 HA -1.52 0.02 0.50 -0.75 4.49 2.74 3km5A1 SER 1225 HB2 -0.68 -0.00 0.17 -0.04 3.95 3.40 3km5A1 SER 1225 HB3 -0.29 -0.00 0.19 -0.04 3.93 3.78 3km5A1 LYS 1226 H -0.63 0.11 0.20 -0.55 8.42 7.55 3km5A1 LYS 1226 HA -0.03 0.04 0.62 -0.75 4.32 4.19 3km5A1 LYS 1226 HB2 -0.15 -0.06 0.15 -0.04 1.87 1.76 3km5A1 LYS 1226 HB3 -0.25 0.16 0.20 -0.04 1.79 1.87 3km5A1 LYS 1226 HG2 -0.37 -0.11 -0.01 -0.04 1.46 0.93 3km5A1 LYS 1226 HG3 -0.28 0.22 -0.38 -0.04 1.46 0.98 3km5A1 LYS 1226 HD2 -0.26 -0.01 0.01 -0.04 1.69 1.40 3km5A1 LYS 1226 HD3 -0.26 -0.02 0.04 -0.04 1.68 1.40 3km5A1 LYS 1226 HE2 -0.56 -0.06 -0.04 -0.04 2.99 2.28 3km5A1 LYS 1226 HE3 -0.62 0.09 -0.04 -0.04 2.99 2.38 3km5A1 ASP 1227 H -0.04 0.06 0.10 -0.55 8.40 7.97 3km5A1 ASP 1227 HA -0.57 0.23 0.56 -0.75 4.63 4.10 3km5A1 ASP 1227 HB2 -0.17 -0.01 0.14 -0.04 2.71 2.62 3km5A1 ASP 1227 HB3 -0.15 -0.02 0.19 -0.04 2.70 2.69 3km5A1 VAL 1228 H -0.30 0.74 0.32 -0.55 8.24 8.46 3km5A1 VAL 1228 HA -0.15 0.18 0.68 -0.75 4.13 4.08 3km5A1 VAL 1228 HB -0.18 -0.07 0.08 -0.04 2.12 1.92 3km5A1 VAL 1228 HG13 -0.58 0.04 -0.17 -0.04 0.97 0.22 3km5A1 VAL 1228 HG23 -0.15 0.02 -0.16 -0.04 0.95 0.62 3km5A1 THR 1229 H -0.18 0.03 -0.08 -0.55 8.28 7.50 3km5A1 THR 1229 HA -0.09 0.32 0.48 -0.75 4.39 4.35 3km5A1 THR 1229 HB -0.10 -0.03 0.08 -0.04 4.32 4.23 3km5A1 THR 1229 HG23 -0.06 0.00 -0.11 -0.04 1.22 1.01 3km5A1 GLY 1230 H -0.03 0.20 0.19 -0.55 8.43 8.24 3km5A1 GLY 1230 HA2 -0.00 -0.07 0.36 -0.51 4.01 3.78 3km5A1 GLY 1230 HA3 -0.00 0.16 0.83 -0.51 4.01 4.49 3km5A1 ALA 1231 H 0.01 0.59 0.04 -0.55 8.40 8.49 3km5A1 ALA 1231 HA 0.08 0.11 0.49 -0.75 4.34 4.27 3km5A1 ALA 1231 HB3 0.14 -0.01 0.00 -0.04 1.41 1.50 3km5A1 THR 1232 H 0.06 0.56 0.46 -0.55 8.28 8.81 3km5A1 THR 1232 HA 0.04 0.27 0.94 -0.75 4.39 4.87 3km5A1 THR 1232 HB 0.02 -0.04 0.12 -0.04 4.32 4.38 3km5A1 THR 1232 HG23 0.02 0.06 -0.05 -0.04 1.22 1.21 3km5A1 LYS 1233 H 0.06 0.30 0.31 -0.55 8.42 8.54 3km5A1 LYS 1233 HA 0.02 0.25 0.88 -0.75 4.32 4.71 3km5A1 LYS 1233 HB2 0.01 -0.02 -0.18 -0.04 1.87 1.64 3km5A1 LYS 1233 HB3 -0.01 -0.09 0.01 -0.04 1.79 1.66 3km5A1 LYS 1233 HG2 -0.03 -0.04 -0.11 -0.04 1.46 1.24 3km5A1 LYS 1233 HG3 -0.03 0.06 -0.09 -0.04 1.46 1.36 3km5A1 LYS 1233 HD2 -0.02 -0.05 -0.34 -0.04 1.69 1.23 3km5A1 LYS 1233 HD3 -0.00 0.11 0.07 -0.04 1.68 1.82 3km5A1 LYS 1233 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.84 3km5A1 LYS 1233 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.82 3km5A1 VAL 1234 H 0.01 0.60 0.26 -0.55 8.24 8.56 3km5A1 VAL 1234 HA -0.21 0.35 0.80 -0.75 4.13 4.32 3km5A1 VAL 1234 HB -0.09 0.00 -0.01 -0.04 2.12 1.98 3km5A1 VAL 1234 HG13 0.06 0.00 -0.04 -0.04 0.97 0.95 3km5A1 VAL 1234 HG23 -0.33 -0.00 -0.16 -0.04 0.95 0.42 3km5A1 LYS 1235 H -0.13 0.70 0.36 -0.55 8.42 8.80 3km5A1 LYS 1235 HA -0.13 0.31 1.13 -0.75 4.32 4.87 3km5A1 LYS 1235 HB2 -0.10 -0.06 0.05 -0.04 1.87 1.72 3km5A1 LYS 1235 HB3 -0.10 -0.03 0.16 -0.04 1.79 1.78 3km5A1 LYS 1235 HG2 -0.33 0.22 0.18 -0.04 1.46 1.49 3km5A1 LYS 1235 HG3 -0.17 -0.06 -0.00 -0.04 1.46 1.18 3km5A1 LYS 1235 HD2 -0.19 0.03 -0.28 -0.04 1.69 1.21 3km5A1 LYS 1235 HD3 -0.46 -0.02 -0.08 -0.04 1.68 1.08 3km5A1 LYS 1235 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.84 3km5A1 LYS 1235 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3km5A1 TYR 1236 H -0.54 0.60 0.44 -0.55 8.29 8.24 3km5A1 TYR 1236 HA -0.11 0.37 0.86 -0.75 4.56 4.94 3km5A1 TYR 1236 HB2 -0.02 0.00 0.02 -0.04 3.06 3.02 3km5A1 TYR 1236 HB3 0.01 -0.03 -0.25 -0.04 2.98 2.67 3km5A1 TYR 1236 HD2 0.11 0.00 -0.43 -0.04 7.15 6.79 3km5A1 TYR 1236 HE2 0.24 0.01 -0.20 -0.04 6.85 6.86 3km5A1 TYR 1237 H 0.26 0.48 0.29 -0.55 8.29 8.77 3km5A1 TYR 1237 HA -0.02 0.40 0.97 -0.75 4.56 5.16 3km5A1 TYR 1237 HB2 -0.35 -0.07 0.05 -0.04 3.06 2.64 3km5A1 TYR 1237 HB3 -0.03 -0.02 -0.07 -0.04 2.98 2.82 3km5A1 TYR 1237 HD2 -0.20 0.06 -0.18 -0.04 7.15 6.80 3km5A1 TYR 1237 HE2 -0.04 0.02 -0.07 -0.04 6.85 6.73 3km5A1 TYR 1238 H 0.10 0.55 0.37 -0.55 8.29 8.75 3km5A1 TYR 1238 HA 0.26 0.33 1.06 -0.75 4.56 5.45 3km5A1 TYR 1238 HB2 -0.06 0.08 0.18 -0.04 3.06 3.21 3km5A1 TYR 1238 HB3 0.16 -0.07 -0.05 -0.04 2.98 2.98 3km5A1 TYR 1238 HD2 0.09 -0.00 -0.22 -0.04 7.15 6.98 3km5A1 TYR 1238 HE2 0.15 0.00 -0.11 -0.04 6.85 6.85 3km5A1 ALA 1239 H -0.09 0.48 0.34 -0.55 8.40 8.59 3km5A1 ALA 1239 HA -0.41 0.28 0.79 -0.75 4.34 4.25 3km5A1 ALA 1239 HB3 -1.51 -0.01 -0.20 -0.04 1.41 -0.35 3km5A1 VAL 1240 H -0.11 0.24 0.20 -0.55 8.24 8.02 3km5A1 VAL 1240 HA -0.17 0.23 0.84 -0.75 4.13 4.27 3km5A1 VAL 1240 HB -0.15 -0.02 0.23 -0.04 2.12 2.14 3km5A1 VAL 1240 HG13 0.05 0.03 0.03 -0.04 0.97 1.04 3km5A1 VAL 1240 HG23 0.02 -0.00 -0.16 -0.04 0.95 0.77 3km5A1 ASN 1241 H -0.67 0.16 0.17 -0.55 8.53 7.65 3km5A1 ASN 1241 HA -0.07 0.23 0.76 -0.75 4.76 4.92 3km5A1 ASN 1241 HB2 -0.50 0.01 0.13 -0.04 2.88 2.48 3km5A1 ASN 1241 HB3 -0.20 0.02 0.18 -0.04 2.79 2.76 3km5A1 ASN 1241 HD21 0.29 0.47 0.10 -0.04 7.03 7.85 3km5A1 ASN 1241 HD22 0.15 -0.12 0.07 -0.04 7.74 7.80 3km5A1 ASP 1242 H -0.03 1.06 0.36 -0.55 8.40 9.24 3km5A1 ASP 1242 HA -0.05 0.12 0.28 -0.75 4.63 4.22 3km5A1 ASP 1242 HB2 -0.03 0.04 0.04 -0.04 2.71 2.72 3km5A1 ASP 1242 HB3 -0.04 -0.25 0.21 -0.04 2.70 2.58 3km5A1 GLY 1243 H -0.05 0.11 -0.35 -0.55 8.43 7.60 3km5A1 GLY 1243 HA2 -0.27 -0.08 0.72 -0.51 4.01 3.87 3km5A1 GLY 1243 HA3 -0.33 0.32 0.26 -0.51 4.01 3.75 3km5A1 PHE 1244 H -0.01 0.41 -0.39 -0.55 8.34 7.80 3km5A1 PHE 1244 HA -0.07 0.15 0.60 -0.75 4.62 4.54 3km5A1 PHE 1244 HB2 -0.13 -0.08 -0.03 -0.04 3.15 2.86 3km5A1 PHE 1244 HB3 -0.09 -0.01 0.05 -0.04 3.06 2.97 3km5A1 PHE 1244 HD2 -0.12 -0.01 -0.14 -0.04 7.28 6.97 3km5A1 PHE 1244 HE2 -0.16 0.06 -0.38 -0.04 7.38 6.86 3km5A1 PHE 1244 HZ -0.18 0.06 -0.08 -0.04 7.32 7.07 3km5A1 PRO 1245 HA -0.04 0.13 0.08 -0.51 4.44 4.10 3km5A1 PRO 1245 HB2 0.02 0.14 -0.66 -0.04 2.28 1.74 3km5A1 PRO 1245 HB3 -0.02 -0.04 -0.24 -0.04 2.02 1.68 3km5A1 PRO 1245 HG2 -0.00 0.13 -0.08 -0.04 2.03 2.04 3km5A1 PRO 1245 HG3 -0.03 -0.06 -0.13 -0.04 2.03 1.76 3km5A1 PRO 1245 HD2 -0.04 0.15 -0.02 -0.04 3.68 3.73 3km5A1 PRO 1245 HD3 -0.09 0.04 -0.40 -0.04 3.65 3.16 3km5A1 GLY 1246 H 0.03 0.09 -0.21 -0.55 8.43 7.79 3km5A1 GLY 1246 HA2 0.05 0.27 0.05 -0.51 4.01 3.86 3km5A1 GLY 1246 HA3 0.04 0.01 0.34 -0.51 4.01 3.88 3km5A1 ASP 1247 H 0.03 0.72 0.15 -0.55 8.40 8.75 3km5A1 ASP 1247 HA 0.17 -0.00 0.46 -0.75 4.63 4.50 3km5A1 ASP 1247 HB2 -0.04 0.18 0.10 -0.04 2.71 2.90 3km5A1 ASP 1247 HB3 -0.08 -0.00 -0.06 -0.04 2.70 2.51 3km5A1 HIS 1248 H 0.18 0.31 0.21 -0.55 8.41 8.56 3km5A1 HIS 1248 HA 0.01 0.14 0.59 -0.75 4.63 4.62 3km5A1 HIS 1248 HB2 -0.07 -0.01 0.16 -0.04 3.26 3.29 3km5A1 HIS 1248 HB3 -0.10 0.15 0.07 -0.04 3.20 3.28 3km5A1 HIS 1248 HD2 -0.45 -0.04 -0.31 -0.04 6.97 6.13 3km5A1 HIS 1248 HE1 -0.16 -0.06 -0.21 -0.04 7.75 7.27 3km5A1 TYR 1249 H -0.64 0.50 0.44 -0.55 8.29 8.05 3km5A1 TYR 1249 HA 0.17 0.20 0.89 -0.75 4.56 5.06 3km5A1 TYR 1249 HB2 0.18 -0.03 -0.00 -0.04 3.06 3.17 3km5A1 TYR 1249 HB3 0.05 0.07 -0.21 -0.04 2.98 2.85 3km5A1 TYR 1249 HD2 -0.02 0.12 -0.15 -0.04 7.15 7.06 3km5A1 TYR 1249 HE2 -0.12 -0.02 -0.18 -0.04 6.85 6.49 3km5A1 ALA 1250 H 0.20 0.55 0.38 -0.55 8.40 8.99 3km5A1 ALA 1250 HA -0.29 0.22 1.15 -0.75 4.34 4.67 3km5A1 ALA 1250 HB3 0.01 -0.01 0.00 -0.04 1.41 1.37 3km5A1 VAL 1251 H -0.00 0.68 0.37 -0.55 8.24 8.74 3km5A1 VAL 1251 HA -0.26 0.27 0.99 -0.75 4.13 4.37 3km5A1 VAL 1251 HB 0.17 -0.05 0.15 -0.04 2.12 2.34 3km5A1 VAL 1251 HG13 -0.21 0.01 -0.08 -0.04 0.97 0.64 3km5A1 VAL 1251 HG23 0.14 -0.01 -0.11 -0.04 0.95 0.93 3km5A1 MET 1252 H -0.10 0.73 0.36 -0.55 8.47 8.91 3km5A1 MET 1252 HA 0.09 0.17 1.03 -0.75 4.52 5.05 3km5A1 MET 1252 HB2 0.09 -0.07 -0.14 -0.04 2.15 1.99 3km5A1 MET 1252 HB3 0.23 -0.01 -0.21 -0.04 2.03 2.01 3km5A1 MET 1252 HG2 0.00 0.01 -0.43 -0.04 2.63 2.17 3km5A1 MET 1252 HG3 -0.07 0.01 -0.50 -0.04 2.56 1.97 3km5A1 MET 1252 HE3 0.11 0.00 -0.38 -0.04 2.10 1.79 3km5A1 ILE 1253 H 0.18 0.58 0.36 -0.55 8.25 8.82 3km5A1 ILE 1253 HA 0.28 0.30 1.11 -0.75 4.18 5.12 3km5A1 ILE 1253 HB 0.08 0.04 0.07 -0.04 1.89 2.03 3km5A1 ILE 1253 HG12 0.06 0.04 -0.03 -0.04 1.49 1.52 3km5A1 ILE 1253 HG13 0.08 -0.02 0.12 -0.04 1.21 1.34 3km5A1 ILE 1253 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 3km5A1 ILE 1253 HD13 0.02 -0.01 -0.35 -0.04 0.88 0.49 3km5A1 SER 1254 H 0.05 0.60 0.33 -0.55 8.46 8.89 3km5A1 SER 1254 HA -0.23 0.36 0.88 -0.75 4.49 4.74 3km5A1 SER 1254 HB2 -1.55 0.01 -0.27 -0.04 3.95 2.09 3km5A1 SER 1254 HB3 -0.51 -0.02 0.03 -0.04 3.93 3.38 3km5A1 LYS 1255 H -0.09 0.24 0.16 -0.55 8.42 8.18 3km5A1 LYS 1255 HA -0.05 0.24 0.85 -0.75 4.32 4.61 3km5A1 LYS 1255 HB2 -0.03 -0.03 0.04 -0.04 1.87 1.80 3km5A1 LYS 1255 HB3 -0.03 0.06 0.14 -0.04 1.79 1.92 3km5A1 LYS 1255 HG2 -0.02 0.07 -0.42 -0.04 1.46 1.05 3km5A1 LYS 1255 HG3 -0.02 -0.08 -0.23 -0.04 1.46 1.08 3km5A1 LYS 1255 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 3km5A1 LYS 1255 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 3km5A1 LYS 1255 HE2 -0.00 0.21 -0.13 -0.04 2.99 3.04 3km5A1 LYS 1255 HE3 0.00 -0.05 -0.12 -0.04 2.99 2.78 3km5A1 THR 1256 H -0.05 0.01 -0.13 -0.55 8.28 7.55 3km5A1 THR 1256 HA -0.00 0.26 0.92 -0.75 4.39 4.82 3km5A1 THR 1256 HB -0.02 0.02 0.02 -0.04 4.32 4.30 3km5A1 THR 1256 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.97 3km5A1 GLY 1257 H -0.07 0.07 0.11 -0.55 8.43 8.00 3km5A1 GLY 1257 HA2 0.04 0.28 0.75 -0.51 4.01 4.57 3km5A1 GLY 1257 HA3 -0.05 -0.05 0.32 -0.51 4.01 3.72 3km5A1 THR 1258 H -0.12 0.11 0.09 -0.55 8.28 7.81 3km5A1 THR 1258 HA -0.07 0.27 0.75 -0.75 4.39 4.58 3km5A1 THR 1258 HB -0.11 0.01 0.03 -0.04 4.32 4.22 3km5A1 THR 1258 HG23 -0.86 0.02 -0.21 -0.04 1.22 0.13 3km5A1 ASN 1259 H -0.05 -0.02 -0.05 -0.55 8.53 7.87 3km5A1 ASN 1259 HA -0.02 0.15 0.60 -0.75 4.76 4.73 3km5A1 ASN 1259 HB2 -0.02 -0.02 0.00 -0.04 2.88 2.79 3km5A1 ASN 1259 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.75 3km5A1 ASN 1259 HD21 -0.02 0.07 -0.00 -0.04 7.03 7.04 3km5A1 ASN 1259 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.68 3km5A1 ALA 1260 H -0.09 0.17 0.12 -0.55 8.40 8.05 3km5A1 ALA 1260 HA -0.19 0.10 0.23 -0.75 4.34 3.73 3km5A1 ALA 1260 HB3 -0.27 0.02 0.07 -0.04 1.41 1.19 3km5A1 GLY 1261 H 0.01 0.02 -0.30 -0.55 8.43 7.62 3km5A1 GLY 1261 HA2 0.07 0.14 0.25 -0.51 4.01 3.95 3km5A1 GLY 1261 HA3 0.03 0.01 0.23 -0.51 4.01 3.77 3km5A1 ASP 1262 H 0.03 0.44 -0.62 -0.55 8.40 7.70 3km5A1 ASP 1262 HA -0.07 0.10 0.55 -0.75 4.63 4.45 3km5A1 ASP 1262 HB2 -0.32 0.25 -0.19 -0.04 2.71 2.41 3km5A1 ASP 1262 HB3 -0.26 -0.17 0.08 -0.04 2.70 2.31 3km5A1 PHE 1263 H 0.21 0.41 -0.29 -0.55 8.34 8.12 3km5A1 PHE 1263 HA 0.06 0.32 0.64 -0.75 4.62 4.89 3km5A1 PHE 1263 HB2 0.13 0.13 -0.02 -0.04 3.15 3.36 3km5A1 PHE 1263 HB3 0.10 -0.09 -0.21 -0.04 3.06 2.83 3km5A1 PHE 1263 HD2 0.03 0.03 -0.40 -0.04 7.28 6.91 3km5A1 PHE 1263 HE2 0.02 0.01 -0.47 -0.04 7.38 6.90 3km5A1 PHE 1263 HZ -0.03 0.01 -0.22 -0.04 7.32 7.04 3km5A1 THR 1264 H 0.16 0.58 0.33 -0.55 8.28 8.80 3km5A1 THR 1264 HA 0.10 0.00 0.69 -0.75 4.39 4.43 3km5A1 THR 1264 HB 0.06 0.00 0.09 -0.04 4.32 4.42 3km5A1 THR 1264 HG23 0.04 0.02 -0.19 -0.04 1.22 1.05 3km5A1 VAL 1265 H 0.07 0.16 0.11 -0.55 8.24 8.03 3km5A1 VAL 1265 HA 0.05 0.11 0.50 -0.75 4.13 4.04 3km5A1 VAL 1265 HB 0.05 0.00 0.11 -0.04 2.12 2.24 3km5A1 VAL 1265 HG13 0.01 0.03 -0.17 -0.04 0.97 0.80 3km5A1 VAL 1265 HG23 0.04 -0.00 -0.04 -0.04 0.95 0.91 3km5A1 VAL 1266 H 0.07 0.59 0.50 -0.55 8.24 8.84 3km5A1 VAL 1266 HA 0.07 0.19 0.94 -0.75 4.13 4.59 3km5A1 VAL 1266 HB 0.08 0.05 0.14 -0.04 2.12 2.35 3km5A1 VAL 1266 HG13 0.07 0.00 -0.06 -0.04 0.97 0.94 3km5A1 VAL 1266 HG23 0.09 0.00 -0.18 -0.04 0.95 0.82 3km5A1 PHE 1267 H 0.09 0.36 0.34 -0.55 8.34 8.57 3km5A1 PHE 1267 HA 0.00 0.12 0.51 -0.75 4.62 4.50 3km5A1 PHE 1267 HB2 0.03 0.13 0.07 -0.04 3.15 3.35 3km5A1 PHE 1267 HB3 0.03 -0.10 0.04 -0.04 3.06 2.99 3km5A1 PHE 1267 HD2 0.07 -0.02 -0.03 -0.04 7.28 7.25 3km5A1 PHE 1267 HE2 0.10 0.00 -0.10 -0.04 7.38 7.34 3km5A1 PHE 1267 HZ 0.03 -0.01 -0.14 -0.04 7.32 7.16 3km5A1 GLU 1268 H -0.64 0.33 0.22 -0.55 8.60 7.96 3km5A1 GLU 1268 HA -1.01 0.14 0.51 -0.75 4.29 3.18 3km5A1 GLU 1268 HB2 -0.41 0.17 0.15 -0.04 2.09 1.95 3km5A1 GLU 1268 HB3 -0.20 -0.03 0.22 -0.04 1.99 1.93 3km5A1 GLU 1268 HG2 -0.11 -0.08 -0.10 -0.04 2.34 2.00 3km5A1 GLU 1268 HG3 -0.10 0.03 -0.16 -0.04 2.34 2.07 3km5A1 GLU 1269 H -1.00 0.62 0.37 -0.55 8.60 8.05 3km5A1 GLU 1269 HA -0.26 0.09 0.55 -0.75 4.29 3.92 3km5A1 GLU 1269 HB2 -0.06 0.01 0.03 -0.04 2.09 2.03 3km5A1 GLU 1269 HB3 -0.29 0.08 -0.21 -0.04 1.99 1.52 3km5A1 GLU 1269 HG2 -0.61 -0.04 -0.14 -0.04 2.34 1.51 3km5A1 GLU 1269 HG3 -0.20 0.01 -0.40 -0.04 2.34 1.71 3km5A1 THR 1270 H -0.04 0.22 0.08 -0.55 8.28 7.99 3km5A1 THR 1270 HA 0.01 0.16 0.75 -0.75 4.39 4.56 3km5A1 THR 1270 HB 0.05 -0.02 0.14 -0.04 4.32 4.45 3km5A1 THR 1270 HG23 0.06 0.05 -0.07 -0.04 1.22 1.22 3km5A1 PRO 1271 HA 0.17 -0.03 0.40 -0.51 4.44 4.47 3km5A1 PRO 1271 HB2 0.10 0.24 -0.03 -0.04 2.28 2.55 3km5A1 PRO 1271 HB3 0.32 0.01 0.03 -0.04 2.02 2.33 3km5A1 PRO 1271 HG2 -0.00 0.10 0.02 -0.04 2.03 2.10 3km5A1 PRO 1271 HG3 -0.12 -0.01 -0.06 -0.04 2.03 1.81 3km5A1 PRO 1271 HD2 0.06 -0.02 -0.30 -0.04 3.68 3.37 3km5A1 PRO 1271 HD3 0.00 0.20 -0.20 -0.04 3.65 3.62 3km5A1 ASN 1272 H 0.13 0.08 0.15 -0.55 8.53 8.34 3km5A1 ASN 1272 HA 0.03 0.15 0.73 -0.75 4.76 4.93 3km5A1 ASN 1272 HB2 0.06 -0.04 0.08 -0.04 2.88 2.94 3km5A1 ASN 1272 HB3 0.03 0.04 0.06 -0.04 2.79 2.88 3km5A1 ASN 1272 HD21 0.05 0.01 0.01 -0.04 7.03 7.06 3km5A1 ASN 1272 HD22 0.06 -0.03 0.02 -0.04 7.74 7.75 3km5A1 GLY 1273 H -0.00 0.36 0.17 -0.55 8.43 8.42 3km5A1 GLY 1273 HA2 -0.01 0.07 0.27 -0.51 4.01 3.83 3km5A1 GLY 1273 HA3 -0.02 0.04 0.51 -0.51 4.01 4.02 3km5A1 ILE 1274 H -0.04 0.09 0.18 -0.55 8.25 7.93 3km5A1 ILE 1274 HA -0.04 0.06 0.49 -0.75 4.18 3.94 3km5A1 ASN 1275 H -0.10 0.44 -0.06 -0.55 8.53 8.27 3km5A1 ASN 1275 HA -0.13 -0.05 0.17 -0.75 4.76 3.99 3km5A1 LYS 1276 H -0.28 0.05 0.24 -0.55 8.42 7.87 3km5A1 LYS 1276 HA -0.14 0.21 0.35 -0.75 4.32 3.99 3km5A1 LYS 1276 HB2 -0.10 0.00 -0.01 -0.04 1.87 1.72 3km5A1 LYS 1276 HB3 -0.10 -0.04 -0.34 -0.04 1.79 1.26 3km5A1 GLY 1277 H -0.65 0.44 0.26 -0.55 8.43 7.94 3km5A1 GLY 1277 HA2 -0.93 0.06 0.31 -0.51 4.01 2.95 3km5A1 GLY 1277 HA3 -0.26 0.10 0.65 -0.51 4.01 3.99 3km5A1 GLY 1278 H -0.05 0.16 0.17 -0.55 8.43 8.17 3km5A1 GLY 1278 HA2 -0.02 0.03 0.31 -0.51 4.01 3.82 3km5A1 GLY 1278 HA3 -0.01 0.13 0.80 -0.51 4.01 4.41 3km5A1 ALA 1279 H 0.02 0.10 0.09 -0.55 8.40 8.06 3km5A1 ALA 1279 HA -0.23 0.11 0.56 -0.75 4.34 4.03 3km5A1 ALA 1279 HB3 -0.34 0.02 0.00 -0.04 1.41 1.05 3km5A1 ARG 1280 H -0.60 0.16 0.15 -0.55 8.46 7.62 3km5A1 ARG 1280 HA -0.31 0.15 0.73 -0.75 4.34 4.17 3km5A1 ARG 1280 HB2 -1.45 -0.05 -0.00 -0.04 1.90 0.36 3km5A1 ARG 1280 HB3 -0.72 0.01 0.01 -0.04 1.80 1.06 3km5A1 ARG 1280 HG2 -0.92 0.02 -0.07 -0.04 1.67 0.66 3km5A1 ARG 1280 HG3 -1.11 0.01 -0.25 -0.04 1.67 0.28 3km5A1 ARG 1280 HD2 -1.97 -0.11 -0.08 -0.04 3.22 1.03 3km5A1 ARG 1280 HD3 -1.04 0.13 0.00 -0.04 3.22 2.27 3km5A1 PHE 1281 H 0.05 0.26 0.13 -0.55 8.34 8.23 3km5A1 PHE 1281 HA -0.27 0.14 0.77 -0.75 4.62 4.50 3km5A1 PHE 1281 HB2 -1.03 -0.01 -0.05 -0.04 3.15 2.02 3km5A1 PHE 1281 HB3 -2.53 0.06 -0.08 -0.04 3.06 0.47 3km5A1 PHE 1281 HD2 -0.29 -0.01 -0.15 -0.04 7.28 6.78 3km5A1 PHE 1281 HE2 0.02 0.04 -0.28 -0.04 7.38 7.11 3km5A1 PHE 1281 HZ 0.02 -0.03 -0.42 -0.04 7.32 6.85 3km5A1 GLY 1282 H 0.08 0.25 0.17 -0.55 8.43 8.38 3km5A1 GLY 1282 HA2 0.02 0.26 0.72 -0.51 4.01 4.49 3km5A1 GLY 1282 HA3 -0.03 -0.11 0.30 -0.51 4.01 3.66 3km5A1 LEU 1283 H -0.21 0.16 0.12 -0.55 8.37 7.90 3km5A1 LEU 1283 HA 0.20 0.20 0.69 -0.75 4.35 4.69 3km5A1 LEU 1283 HB2 -0.10 0.03 -0.00 -0.04 1.64 1.52 3km5A1 LEU 1283 HB3 0.03 0.07 0.10 -0.04 1.64 1.80 3km5A1 LEU 1283 HG -0.39 -0.07 0.01 -0.04 1.64 1.14 3km5A1 LEU 1283 HD13 -0.09 0.02 -0.02 -0.04 0.93 0.80 3km5A1 LEU 1283 HD23 0.16 0.01 -0.15 -0.04 0.89 0.87 3km5A1 SER 1284 H -0.04 -0.12 -0.11 -0.55 8.46 7.64 3km5A1 SER 1284 HA 0.03 0.29 0.75 -0.75 4.49 4.80 3km5A1 THR 1285 H 0.10 -0.11 -0.24 -0.55 8.28 7.49 3km5A1 THR 1285 HA 0.08 0.06 0.42 -0.75 4.39 4.20 3km5A1 GLU 1286 H 0.06 0.07 0.17 -0.55 8.60 8.35 3km5A1 GLU 1286 HA 0.07 0.09 0.34 -0.75 4.29 4.03 3km5A1 ALA 1287 H 0.08 0.17 0.11 -0.55 8.40 8.21 3km5A1 ALA 1287 HA 0.17 0.08 0.48 -0.75 4.34 4.32 3km5A1 ALA 1287 HB3 0.09 0.03 0.18 -0.04 1.41 1.67 3km5A1 ASN 1288 H 0.12 0.45 0.01 -0.55 8.53 8.57 3km5A1 ASN 1288 HA 0.06 0.19 0.55 -0.75 4.76 4.81 3km5A1 GLY 1289 H 0.14 0.05 -0.32 -0.55 8.43 7.76 3km5A1 GLY 1289 HA2 0.11 0.03 0.19 -0.51 4.01 3.83 3km5A1 GLY 1289 HA3 0.08 0.15 0.47 -0.51 4.01 4.21 3km5A1 ALA 1290 H 0.18 -0.04 -0.35 -0.55 8.40 7.64 3km5A1 ALA 1290 HA 0.15 0.10 0.40 -0.75 4.34 4.23 3km5A1 ALA 1290 HB3 0.27 -0.01 -0.02 -0.04 1.41 1.62 3km5A1 LYS 1291 H 0.13 0.21 0.15 -0.55 8.42 8.36 3km5A1 LYS 1291 HA -0.15 0.14 0.70 -0.75 4.32 4.26 3km5A1 LYS 1291 HB2 0.04 -0.09 0.03 -0.04 1.87 1.82 3km5A1 LYS 1291 HB3 0.02 0.13 0.03 -0.04 1.79 1.93 3km5A1 LYS 1291 HG2 0.09 0.03 -0.04 -0.04 1.46 1.50 3km5A1 LYS 1291 HG3 0.09 0.05 -0.40 -0.04 1.46 1.15 3km5A1 LYS 1291 HD2 0.05 -0.04 -0.08 -0.04 1.69 1.58 3km5A1 LYS 1291 HD3 0.05 -0.08 -0.06 -0.04 1.68 1.54 3km5A1 LYS 1291 HE2 0.03 0.39 -0.08 -0.04 2.99 3.28 3km5A1 LYS 1291 HE3 0.03 -0.11 -0.12 -0.04 2.99 2.75 3km5A1 PRO 1292 HA 0.12 -0.00 0.25 -0.51 4.44 4.30 3km5A1 PRO 1292 HB2 0.06 0.07 -0.17 -0.04 2.28 2.20 3km5A1 PRO 1292 HB3 -0.04 -0.03 -0.01 -0.04 2.02 1.90 3km5A1 PRO 1292 HG2 0.05 0.08 -0.08 -0.04 2.03 2.04 3km5A1 PRO 1292 HG3 -0.08 -0.03 -0.09 -0.04 2.03 1.78 3km5A1 PRO 1292 HD2 -0.12 0.44 0.20 -0.04 3.68 4.16 3km5A1 PRO 1292 HD3 -1.64 0.03 0.02 -0.04 3.65 2.02 3km5A1 GLN 1293 H 0.07 0.07 0.18 -0.55 8.47 8.24 3km5A1 GLN 1293 HA 0.02 0.15 0.69 -0.75 4.36 4.47 3km5A1 SER 1294 H -0.00 0.24 0.01 -0.55 8.46 8.16 3km5A1 SER 1294 HA -0.06 0.14 0.78 -0.75 4.49 4.59 3km5A1 SER 1294 HB2 0.08 -0.10 -0.49 -0.04 3.95 3.40 3km5A1 SER 1294 HB3 0.01 0.07 -0.02 -0.04 3.93 3.96 3km5A1 VAL 1295 H -0.10 0.12 0.16 -0.55 8.24 7.88 3km5A1 VAL 1295 HA -0.01 0.14 0.70 -0.75 4.13 4.21 3km5A1 VAL 1295 HB -0.06 -0.02 0.10 -0.04 2.12 2.10 3km5A1 VAL 1295 HG13 0.02 0.03 -0.10 -0.04 0.97 0.89 3km5A1 VAL 1295 HG23 -0.00 -0.02 -0.02 -0.04 0.95 0.87 3km5A1 TRP 1296 H 0.24 0.13 0.16 -0.55 7.97 7.96 3km5A1 TRP 1296 HA -0.05 0.30 0.72 -0.75 4.62 4.84 3km5A1 TRP 1296 HB2 0.11 -0.01 0.11 -0.04 3.23 3.40 3km5A1 TRP 1296 HB3 -0.02 -0.03 -0.09 -0.04 3.23 3.05 3km5A1 TRP 1296 HD1 0.06 0.01 -0.01 -0.04 7.22 7.23 3km5A1 TRP 1296 HE1 0.04 0.21 -0.26 -0.04 10.20 10.16 3km5A1 TRP 1296 HE3 0.01 -0.01 -0.46 -0.04 7.59 7.09 3km5A1 TRP 1296 HZ2 0.03 0.17 -0.08 -0.04 7.44 7.51 3km5A1 TRP 1296 HZ3 0.07 0.10 -0.40 -0.04 7.13 6.86 3km5A1 TRP 1296 HH2 0.03 -0.02 -0.27 -0.04 7.19 6.89 3km5A1 ILE 1297 H -0.13 0.62 0.42 -0.55 8.25 8.61 3km5A1 ILE 1297 HA -0.04 0.12 0.84 -0.75 4.18 4.34 3km5A1 ILE 1297 HB -1.22 -0.03 0.15 -0.04 1.89 0.76 3km5A1 ILE 1297 HG12 -0.32 0.18 -0.15 -0.04 1.49 1.16 3km5A1 ILE 1297 HG13 -0.28 -0.04 -0.03 -0.04 1.21 0.83 3km5A1 ILE 1297 HG23 -0.11 0.01 -0.12 -0.04 0.93 0.67 3km5A1 ILE 1297 HD13 -0.06 0.03 -0.16 -0.04 0.88 0.64 3km5A1 GLU 1298 H -0.04 0.13 0.21 -0.55 8.60 8.36 3km5A1 GLU 1298 HA -0.54 0.26 0.79 -0.75 4.29 4.04 3km5A1 GLU 1298 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.06 3km5A1 GLU 1298 HB3 -0.11 -0.03 0.10 -0.04 1.99 1.91 3km5A1 GLU 1298 HG2 -0.33 -0.01 -0.21 -0.04 2.34 1.74 3km5A1 GLU 1298 HG3 -0.78 0.07 0.04 -0.04 2.34 1.62 3km5A1 ARG 1299 H -0.65 0.66 0.46 -0.55 8.46 8.37 3km5A1 ARG 1299 HA -0.28 0.12 0.72 -0.75 4.34 4.16 3km5A1 ARG 1299 HB2 -1.33 -0.03 -0.00 -0.04 1.90 0.50 3km5A1 ARG 1299 HB3 -0.42 -0.00 -0.06 -0.04 1.80 1.28 3km5A1 ARG 1299 HG2 0.04 0.02 -0.53 -0.04 1.67 1.15 3km5A1 ARG 1299 HG3 0.35 -0.04 -0.16 -0.04 1.67 1.78 3km5A1 ARG 1299 HD2 -0.21 -0.03 -0.02 -0.04 3.22 2.92 3km5A1 ARG 1299 HD3 -0.09 0.11 0.15 -0.04 3.22 3.35 3km5A1 THR 1300 H -0.25 0.26 0.16 -0.55 8.28 7.90 3km5A1 THR 1300 HA -0.14 0.25 0.97 -0.75 4.39 4.71 3km5A1 THR 1300 HB -0.12 -0.02 0.13 -0.04 4.32 4.27 3km5A1 THR 1300 HG23 -0.07 -0.00 -0.13 -0.04 1.22 0.98 3km5A1 VAL 1301 H -0.02 0.74 0.31 -0.55 8.24 8.73 3km5A1 VAL 1301 HA -0.09 0.13 0.89 -0.75 4.13 4.31 3km5A1 VAL 1301 HB 0.09 -0.01 0.07 -0.04 2.12 2.24 3km5A1 VAL 1301 HG13 0.09 0.04 -0.19 -0.04 0.97 0.86 3km5A1 VAL 1301 HG23 -0.11 -0.02 -0.21 -0.04 0.95 0.56 3km5A1 ASP 1302 H -0.01 0.14 0.18 -0.55 8.40 8.16 3km5A1 ASP 1302 HA 0.01 0.12 0.62 -0.75 4.63 4.62 3km5A1 ASP 1302 HB2 0.02 -0.01 0.12 -0.04 2.71 2.80 3km5A1 ASP 1302 HB3 0.02 0.07 0.00 -0.04 2.70 2.74 3km5A1 LEU 1303 H 0.03 0.62 0.15 -0.55 8.37 8.62 3km5A1 LEU 1303 HA 0.05 0.15 0.82 -0.75 4.35 4.62 3km5A1 LEU 1303 HB2 0.05 0.02 -0.25 -0.04 1.64 1.43 3km5A1 LEU 1303 HB3 0.06 0.03 -0.12 -0.04 1.64 1.57 3km5A1 LEU 1303 HG 0.06 -0.03 -0.41 -0.04 1.64 1.22 3km5A1 LEU 1303 HD13 0.15 -0.03 -0.41 -0.04 0.93 0.59 3km5A1 LEU 1303 HD23 0.07 0.02 -0.25 -0.04 0.89 0.69 3km5A1 PRO 1304 HA 0.02 0.01 0.46 -0.51 4.44 4.42 3km5A1 PRO 1304 HB2 0.02 0.05 -0.10 -0.04 2.28 2.22 3km5A1 PRO 1304 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 3km5A1 PRO 1304 HG2 0.04 0.01 0.01 -0.04 2.03 2.05 3km5A1 PRO 1304 HG3 0.04 0.06 0.04 -0.04 2.03 2.12 3km5A1 PRO 1304 HD2 0.05 0.03 0.13 -0.04 3.68 3.85 3km5A1 PRO 1304 HD3 0.05 0.29 0.15 -0.04 3.65 4.09 3km5A1 ALA 1305 H 0.01 0.07 0.18 -0.55 8.40 8.11 3km5A1 ALA 1305 HA 0.01 0.09 0.53 -0.75 4.34 4.21 3km5A1 ALA 1305 HB3 0.00 0.00 0.11 -0.04 1.41 1.49 3km5A1 GLY 1306 H -0.01 0.14 0.17 -0.55 8.43 8.18 3km5A1 GLY 1306 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.79 3km5A1 GLY 1306 HA3 -0.01 0.13 0.69 -0.51 4.01 4.30 3km5A1 THR 1307 H 0.00 0.44 -0.22 -0.55 8.28 7.96 3km5A1 THR 1307 HA -0.01 -0.01 0.27 -0.75 4.39 3.88 3km5A1 THR 1307 HB 0.02 0.10 0.02 -0.04 4.32 4.42 3km5A1 THR 1307 HG23 0.06 -0.02 -0.32 -0.04 1.22 0.89 3km5A1 LYS 1308 H -0.06 0.59 0.46 -0.55 8.42 8.85 3km5A1 LYS 1308 HA -0.22 0.04 0.82 -0.75 4.32 4.21 3km5A1 LYS 1308 HB2 -0.17 0.13 -0.04 -0.04 1.87 1.75 3km5A1 LYS 1308 HB3 -0.19 -0.02 -0.10 -0.04 1.79 1.44 3km5A1 LYS 1308 HG2 -1.36 -0.03 -0.29 -0.04 1.46 -0.26 3km5A1 LYS 1308 HG3 -0.47 -0.14 0.04 -0.04 1.46 0.85 3km5A1 LYS 1308 HD2 -0.14 0.02 -0.05 -0.04 1.69 1.48 3km5A1 LYS 1308 HD3 -0.08 0.12 -0.21 -0.04 1.68 1.48 3km5A1 LYS 1308 HE2 -0.15 -0.08 -0.04 -0.04 2.99 2.67 3km5A1 LYS 1308 HE3 -0.14 -0.07 -0.00 -0.04 2.99 2.74 3km5A1 TYR 1309 H 0.02 0.42 0.28 -0.55 8.29 8.46 3km5A1 TYR 1309 HA -0.00 0.26 0.77 -0.75 4.56 4.83 3km5A1 TYR 1309 HB2 0.08 -0.08 -0.06 -0.04 3.06 2.96 3km5A1 TYR 1309 HB3 0.22 0.04 -0.11 -0.04 2.98 3.08 3km5A1 TYR 1309 HD2 -0.08 0.14 -0.36 -0.04 7.15 6.81 3km5A1 TYR 1309 HE2 -0.06 0.07 -0.17 -0.04 6.85 6.65 3km5A1 VAL 1310 H 0.20 0.23 0.15 -0.55 8.24 8.27 3km5A1 VAL 1310 HA 0.22 0.33 1.02 -0.75 4.13 4.96 3km5A1 VAL 1310 HB 0.38 -0.05 0.09 -0.04 2.12 2.50 3km5A1 VAL 1310 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.78 3km5A1 VAL 1310 HG23 0.24 0.01 -0.20 -0.04 0.95 0.96 3km5A1 ALA 1311 H 0.07 0.66 0.30 -0.55 8.40 8.88 3km5A1 ALA 1311 HA 0.11 0.43 1.16 -0.75 4.34 5.29 3km5A1 ALA 1311 HB3 -0.46 -0.04 -0.16 -0.04 1.41 0.72 3km5A1 PHE 1312 H 0.15 0.61 0.37 -0.55 8.34 8.92 3km5A1 PHE 1312 HA 0.03 0.32 0.99 -0.75 4.62 5.21 3km5A1 PHE 1312 HB2 -0.56 -0.06 0.14 -0.04 3.15 2.63 3km5A1 PHE 1312 HB3 -0.12 0.02 -0.03 -0.04 3.06 2.89 3km5A1 PHE 1312 HD2 -0.11 0.05 -0.10 -0.04 7.28 7.07 3km5A1 PHE 1312 HE2 -0.58 0.01 -0.16 -0.04 7.38 6.60 3km5A1 PHE 1312 HZ -0.32 0.00 -0.17 -0.04 7.32 6.79 3km5A1 ARG 1313 H 0.20 0.67 0.27 -0.55 8.46 9.04 3km5A1 ARG 1313 HA 0.09 0.37 1.01 -0.75 4.34 5.06 3km5A1 ARG 1313 HB2 -0.48 -0.04 -0.22 -0.04 1.90 1.12 3km5A1 ARG 1313 HB3 -0.24 -0.05 0.06 -0.04 1.80 1.53 3km5A1 ARG 1313 HG2 -0.38 0.01 -0.45 -0.04 1.67 0.81 3km5A1 ARG 1313 HG3 -1.10 -0.02 -0.29 -0.04 1.67 0.21 3km5A1 ARG 1313 HD2 -0.85 -0.00 -0.19 -0.04 3.22 2.14 3km5A1 ARG 1313 HD3 -1.03 -0.01 -0.17 -0.04 3.22 1.97 3km5A1 HIS 1314 H 0.42 0.51 0.26 -0.55 8.41 9.06 3km5A1 HIS 1314 HA 0.23 0.31 0.86 -0.75 4.63 5.27 3km5A1 HIS 1314 HB2 -0.15 -0.00 0.00 -0.04 3.26 3.08 3km5A1 HIS 1314 HB3 -0.26 -0.13 0.15 -0.04 3.20 2.91 3km5A1 HIS 1314 HD2 0.05 0.51 -0.16 -0.04 6.97 7.33 3km5A1 HIS 1314 HE1 -0.12 -0.19 -0.73 -0.04 7.75 6.66 3km5A1 TYR 1315 H 0.34 0.68 0.18 -0.55 8.29 8.94 3km5A1 TYR 1315 HA -0.11 0.37 0.59 -0.75 4.56 4.66 3km5A1 TYR 1315 HB2 -0.03 0.00 0.13 -0.04 3.06 3.12 3km5A1 TYR 1315 HB3 -0.04 -0.09 -0.63 -0.04 2.98 2.17 3km5A1 TYR 1315 HD2 0.05 0.03 -0.15 -0.04 7.15 7.04 3km5A1 TYR 1315 HE2 0.05 -0.01 -0.15 -0.04 6.85 6.69 3km5A1 ASN 1316 H -0.07 0.20 0.15 -0.55 8.53 8.27 3km5A1 ASN 1316 HA -0.23 0.01 0.32 -0.75 4.76 4.10 3km5A1 ASN 1316 HB2 -1.17 0.06 -0.44 -0.04 2.88 1.29 3km5A1 ASN 1316 HB3 -0.69 0.01 0.21 -0.04 2.79 2.29 3km5A1 ASN 1316 HD21 -0.19 -0.01 -0.04 -0.04 7.03 6.75 3km5A1 ASN 1316 HD22 -0.57 0.02 -0.05 -0.04 7.74 7.10 3km5A1 CYS 1317 H -0.11 0.26 -0.05 -0.55 8.50 8.05 3km5A1 CYS 1317 HA -0.07 0.13 0.56 -0.75 4.58 4.44 3km5A1 CYS 1317 HB2 0.02 -0.02 0.12 -0.04 2.97 3.05 3km5A1 CYS 1317 HB3 0.02 0.16 0.04 -0.04 2.97 3.14 3km5A1 SER 1318 H -0.01 0.30 0.13 -0.55 8.46 8.33 3km5A1 SER 1318 HA -0.02 0.00 0.79 -0.75 4.49 4.51 3km5A1 SER 1318 HB2 -0.03 0.00 -0.07 -0.04 3.95 3.81 3km5A1 SER 1318 HB3 -0.01 0.00 -0.03 -0.04 3.93 3.85 3km5A1 ASP 1319 H 0.05 0.53 0.32 -0.55 8.40 8.75 3km5A1 ASP 1319 HA 0.15 0.07 0.36 -0.75 4.63 4.46 3km5A1 ASP 1319 HB2 0.05 -0.06 -0.14 -0.04 2.71 2.52 3km5A1 ASP 1319 HB3 0.02 0.15 -0.03 -0.04 2.70 2.80 3km5A1 LEU 1320 H 0.07 -0.07 -0.45 -0.55 8.37 7.37 3km5A1 LEU 1320 HA 0.02 0.20 0.72 -0.75 4.35 4.54 3km5A1 LEU 1320 HB2 0.06 -0.09 -0.15 -0.04 1.64 1.41 3km5A1 LEU 1320 HB3 0.05 0.20 -0.04 -0.04 1.64 1.81 3km5A1 LEU 1320 HG 0.05 -0.07 -0.28 -0.04 1.64 1.30 3km5A1 LEU 1320 HD13 0.10 -0.00 -0.09 -0.04 0.93 0.90 3km5A1 LEU 1320 HD23 0.03 0.02 -0.22 -0.04 0.89 0.68 3km5A1 ASN 1321 H -0.01 0.15 0.00 -0.55 8.53 8.13 3km5A1 ASN 1321 HA 0.19 0.12 0.53 -0.75 4.76 4.84 3km5A1 ASN 1321 HB2 -0.14 0.12 -0.14 -0.04 2.88 2.68 3km5A1 ASN 1321 HB3 -0.32 -0.09 0.23 -0.04 2.79 2.57 3km5A1 ASN 1321 HD21 0.53 0.46 0.22 -0.04 7.03 8.20 3km5A1 ASN 1321 HD22 0.51 -0.01 0.19 -0.04 7.74 8.39 3km5A1 TYR 1322 H -0.45 0.28 0.32 -0.55 8.29 7.89 3km5A1 TYR 1322 HA -0.29 0.17 1.01 -0.75 4.56 4.69 3km5A1 TYR 1322 HB2 -0.64 0.08 -0.02 -0.04 3.06 2.43 3km5A1 TYR 1322 HB3 -0.74 0.05 -0.14 -0.04 2.98 2.11 3km5A1 TYR 1322 HD2 -0.07 0.08 -0.32 -0.04 7.15 6.80 3km5A1 TYR 1322 HE2 -0.15 0.03 -0.30 -0.04 6.85 6.38 3km5A1 ILE 1323 H -0.41 0.58 0.37 -0.55 8.25 8.24 3km5A1 ILE 1323 HA -0.05 0.29 0.64 -0.75 4.18 4.31 3km5A1 ILE 1323 HB -0.30 0.08 0.17 -0.04 1.89 1.80 3km5A1 ILE 1323 HG12 -0.12 -0.07 -0.22 -0.04 1.49 1.03 3km5A1 ILE 1323 HG13 -0.11 0.06 0.12 -0.04 1.21 1.24 3km5A1 ILE 1323 HG23 -0.73 -0.02 0.00 -0.04 0.93 0.14 3km5A1 ILE 1323 HD13 -0.63 0.01 -0.06 -0.04 0.88 0.17 3km5A1 LEU 1324 H 0.04 0.66 0.34 -0.55 8.37 8.86 3km5A1 LEU 1324 HA 0.04 0.31 1.15 -0.75 4.35 5.10 3km5A1 LEU 1324 HB2 -0.12 -0.08 0.00 -0.04 1.64 1.40 3km5A1 LEU 1324 HB3 0.20 0.03 0.02 -0.04 1.64 1.85 3km5A1 LEU 1324 HG 0.04 0.01 -0.20 -0.04 1.64 1.46 3km5A1 LEU 1324 HD13 -0.08 -0.00 -0.18 -0.04 0.93 0.63 3km5A1 LEU 1324 HD23 -0.19 0.01 -0.21 -0.04 0.89 0.45 3km5A1 LEU 1325 H 0.06 0.57 0.38 -0.55 8.37 8.83 3km5A1 LEU 1325 HA 0.28 0.37 1.13 -0.75 4.35 5.38 3km5A1 LEU 1325 HB2 -0.33 -0.10 -0.01 -0.04 1.64 1.16 3km5A1 LEU 1325 HB3 -0.24 0.03 0.03 -0.04 1.64 1.42 3km5A1 LEU 1325 HG -0.06 -0.07 -0.40 -0.04 1.64 1.08 3km5A1 LEU 1325 HD13 -1.19 -0.01 -0.14 -0.04 0.93 -0.46 3km5A1 LEU 1325 HD23 -0.23 0.04 -0.11 -0.04 0.89 0.55 3km5A1 ASP 1326 H 0.27 0.68 0.38 -0.55 8.40 9.18 3km5A1 ASP 1326 HA 0.31 0.04 0.53 -0.75 4.63 4.75 3km5A1 ASP 1326 HB2 -0.04 0.03 -0.18 -0.04 2.71 2.47 3km5A1 ASP 1326 HB3 -0.36 -0.01 0.02 -0.04 2.70 2.31 3km5A1 ASP 1327 H 0.07 0.17 0.27 -0.55 8.40 8.36 3km5A1 ASP 1327 HA 0.04 0.06 0.32 -0.75 4.63 4.29 3km5A1 ASP 1327 HB2 0.16 0.04 -0.26 -0.04 2.71 2.61 3km5A1 ASP 1327 HB3 0.18 0.04 0.10 -0.04 2.70 2.98 3km5A1 ILE 1328 H 0.00 0.33 0.10 -0.55 8.25 8.14 3km5A1 ILE 1328 HA 0.05 0.29 0.79 -0.75 4.18 4.55 3km5A1 ILE 1328 HB 0.14 -0.11 0.17 -0.04 1.89 2.05 3km5A1 ILE 1328 HG12 -0.09 0.05 -0.12 -0.04 1.49 1.29 3km5A1 ILE 1328 HG13 0.04 -0.10 -0.24 -0.04 1.21 0.87 3km5A1 ILE 1328 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 3km5A1 ILE 1328 HD13 -0.27 -0.01 -0.12 -0.04 0.88 0.44 3km5A1 GLN 1329 H -0.11 0.96 0.52 -0.55 8.47 9.29 3km5A1 GLN 1329 HA -0.16 0.17 0.87 -0.75 4.36 4.48 3km5A1 GLN 1329 HB2 -0.02 -0.02 -0.03 -0.04 2.15 2.04 3km5A1 GLN 1329 HB3 -0.08 -0.03 0.20 -0.04 2.02 2.07 3km5A1 GLN 1329 HG2 -0.06 -0.01 -0.42 -0.04 2.40 1.87 3km5A1 GLN 1329 HG3 -0.04 0.03 -0.17 -0.04 2.39 2.17 3km5A1 GLN 1329 HE21 -0.01 -0.00 -0.08 -0.04 6.97 6.84 3km5A1 GLN 1329 HE22 -0.04 -0.06 -0.11 -0.04 7.69 7.43 3km5A1 PHE 1330 H -0.26 0.64 0.40 -0.55 8.34 8.56 3km5A1 PHE 1330 HA -0.09 0.25 1.06 -0.75 4.62 5.09 3km5A1 PHE 1330 HB2 -0.77 -0.00 0.19 -0.04 3.15 2.53 3km5A1 PHE 1330 HB3 -0.12 0.03 -0.02 -0.04 3.06 2.91 3km5A1 PHE 1330 HD2 -0.53 0.06 -0.02 -0.04 7.28 6.74 3km5A1 PHE 1330 HE2 0.11 -0.04 -0.07 -0.04 7.38 7.33 3km5A1 PHE 1330 HZ 0.26 -0.04 -0.06 -0.04 7.32 7.43 3km5A1 THR 1331 H 0.02 0.54 0.26 -0.55 8.28 8.56 3km5A1 THR 1331 HA 0.04 0.14 0.82 -0.75 4.39 4.64 3km5A1 THR 1331 HB 0.02 -0.13 0.21 -0.04 4.32 4.39 3km5A1 THR 1331 HG23 0.02 0.01 -0.06 -0.04 1.22 1.15 3km5A1 MET 1332 H 0.07 0.25 -0.00 -0.55 8.47 8.24 3km5A1 MET 1332 HA 0.07 0.18 0.30 -0.75 4.52 4.31 3km5A1 MET 1332 HB2 0.08 -0.17 -0.18 -0.04 2.15 1.85 3km5A1 MET 1332 HB3 0.06 0.05 -0.15 -0.04 2.03 1.95 3km5A1 MET 1332 HG2 0.17 0.01 -0.46 -0.04 2.63 2.31 3km5A1 MET 1332 HG3 0.21 0.18 -0.46 -0.04 2.56 2.45 3km5A1 MET 1332 HE3 0.03 -0.02 -0.27 -0.04 2.10 1.80 3km5A1 GLY 1333 H 0.04 0.01 -0.28 -0.55 8.43 7.65