============================================================================= 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 3 1.000 28.361 -27.331 30.977 -99.200 -91.000 PHE 7 1.000 22.241 -23.316 22.724 -99.200 -91.000 HIS 12 0.900 12.336 -23.832 14.953 -99.200 -91.000 TRP 19 1.040 21.226 -22.914 28.329 -99.200 -91.000 TRP6 19 1.020 22.986 -21.341 28.448 -99.200 -91.000 TRP 31 1.040 18.551 -14.548 24.651 -99.200 -91.000 TRP6 31 1.020 20.323 -14.641 23.104 -99.200 -91.000 TRP 41 1.040 16.120 -17.802 8.131 -99.200 -91.000 TRP6 41 1.020 17.571 -17.259 9.915 -99.200 -91.000 HIS 45 0.900 30.790 -23.334 15.422 -99.200 -91.000 PHE 54 1.000 15.125 -13.983 15.037 -99.200 -91.000 TRP 56 1.040 12.863 -6.506 10.458 -99.200 -91.000 TRP6 56 1.020 12.506 -8.445 9.149 -99.200 -91.000 TYR 66 0.840 18.746 -9.685 31.453 -99.200 -91.000 TYR 80 0.840 30.359 -15.931 23.371 -99.200 -91.000 TYR 81 0.840 33.065 -21.459 18.110 -99.200 -91.000 TYR 82 0.840 29.608 -12.517 17.375 -99.200 -91.000 PHE 88 1.000 19.761 -5.005 7.203 -99.200 -91.000 HIS 92 0.900 25.730 -3.558 23.081 -99.200 -91.000 TYR 93 0.840 27.361 -10.690 22.154 -99.200 -91.000 PHE 107 1.000 22.233 -12.802 35.664 -99.200 -91.000 PHE 111 1.000 32.348 -9.668 24.755 -99.200 -91.000 PHE 125 1.000 18.047 -13.895 5.446 -99.200 -91.000 TRP 137 1.040 28.120 -20.027 12.783 -99.200 -91.000 TRP6 137 1.020 26.637 -19.687 14.577 -99.200 -91.000 TYR 150 0.840 22.279 -19.104 38.766 -99.200 -91.000 PHE 153 1.000 26.302 -16.299 26.307 -99.200 -91.000 HIS 155 0.900 19.431 -9.076 20.379 -99.200 -91.000 TYR 156 0.840 22.505 -4.320 27.106 -99.200 -91.000 TYR 163 0.840 20.633 -13.600 12.161 -99.200 -91.000 PHE 171 1.000 28.782 -22.162 30.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3km5B1 ALA 1157 HA 0.05 -0.02 0.14 -0.75 4.34 3.76 3km5B1 ALA 1157 HB3 0.03 -0.02 0.06 -0.04 1.41 1.45 3km5B1 ASP 1158 H 0.08 0.11 0.12 -0.55 8.40 8.16 3km5B1 ASP 1158 HA 0.13 0.14 0.57 -0.75 4.63 4.71 3km5B1 ASP 1158 HB2 0.06 -0.05 0.07 -0.04 2.71 2.75 3km5B1 ASP 1158 HB3 0.05 0.04 0.06 -0.04 2.70 2.81 3km5B1 PHE 1159 H 0.01 0.40 0.37 -0.55 8.34 8.57 3km5B1 PHE 1159 HA 0.05 0.10 0.65 -0.75 4.62 4.66 3km5B1 PHE 1159 HB2 0.04 -0.07 0.09 -0.04 3.15 3.17 3km5B1 PHE 1159 HB3 0.03 0.18 -0.20 -0.04 3.06 3.02 3km5B1 PHE 1159 HD2 0.05 0.11 -0.15 -0.04 7.28 7.25 3km5B1 PHE 1159 HE2 -0.08 -0.01 -0.06 -0.04 7.38 7.19 3km5B1 PHE 1159 HZ -0.52 -0.00 -0.05 -0.04 7.32 6.70 3km5B1 THR 1160 H 0.19 0.20 0.14 -0.55 8.28 8.27 3km5B1 THR 1160 HA -0.04 0.34 0.95 -0.75 4.39 4.88 3km5B1 THR 1160 HB 0.05 -0.04 0.03 -0.04 4.32 4.31 3km5B1 THR 1160 HG23 0.01 -0.01 -0.45 -0.04 1.22 0.73 3km5B1 GLU 1161 H 0.05 0.88 0.26 -0.55 8.60 9.25 3km5B1 GLU 1161 HA 0.06 0.07 0.84 -0.75 4.29 4.50 3km5B1 GLU 1161 HB2 0.41 0.10 0.11 -0.04 2.09 2.66 3km5B1 GLU 1161 HB3 0.06 0.05 0.24 -0.04 1.99 2.30 3km5B1 GLU 1161 HG2 -0.44 0.08 -0.05 -0.04 2.34 1.89 3km5B1 GLU 1161 HG3 -1.66 -0.09 -0.25 -0.04 2.34 0.30 3km5B1 THR 1162 H -0.08 0.22 0.15 -0.55 8.28 8.02 3km5B1 THR 1162 HA -0.07 0.11 0.89 -0.75 4.39 4.57 3km5B1 THR 1162 HB -0.02 0.07 0.10 -0.04 4.32 4.43 3km5B1 THR 1162 HG23 -0.01 0.07 -0.06 -0.04 1.22 1.17 3km5B1 PHE 1163 H -0.41 0.05 -0.06 -0.55 8.34 7.36 3km5B1 PHE 1163 HA 0.04 -0.05 0.26 -0.75 4.62 4.11 3km5B1 PHE 1163 HB2 -0.04 0.35 -0.17 -0.04 3.15 3.24 3km5B1 PHE 1163 HB3 -0.04 0.03 -0.00 -0.04 3.06 3.01 3km5B1 PHE 1163 HD2 -0.10 0.01 -0.15 -0.04 7.28 7.00 3km5B1 PHE 1163 HE2 -0.61 0.01 -0.19 -0.04 7.38 6.55 3km5B1 PHE 1163 HZ -0.89 0.05 -0.13 -0.04 7.32 6.31 3km5B1 GLU 1164 H 0.03 0.01 -0.41 -0.55 8.60 7.69 3km5B1 GLU 1164 HA 0.06 0.11 0.29 -0.75 4.29 3.99 3km5B1 GLU 1164 HB2 0.02 -0.02 0.04 -0.04 2.09 2.09 3km5B1 GLU 1164 HB3 0.02 0.05 0.09 -0.04 1.99 2.11 3km5B1 GLU 1164 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 3km5B1 GLU 1164 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 3km5B1 SER 1165 H 0.06 -0.08 -0.21 -0.55 8.46 7.68 3km5B1 SER 1165 HA 0.05 0.21 0.66 -0.75 4.49 4.65 3km5B1 SER 1165 HB2 0.05 0.07 0.10 -0.04 3.95 4.13 3km5B1 SER 1165 HB3 0.04 -0.02 0.05 -0.04 3.93 3.96 3km5B1 SER 1166 H 0.12 0.19 -0.44 -0.55 8.46 7.78 3km5B1 SER 1166 HA 0.10 0.08 0.58 -0.75 4.49 4.50 3km5B1 SER 1166 HB2 0.20 0.26 0.08 -0.04 3.95 4.45 3km5B1 SER 1166 HB3 0.12 0.11 0.01 -0.04 3.93 4.14 3km5B1 THR 1167 H 0.08 0.15 0.10 -0.55 8.28 8.06 3km5B1 THR 1167 HA 0.07 0.15 0.75 -0.75 4.39 4.61 3km5B1 THR 1167 HB 0.06 -0.03 0.06 -0.04 4.32 4.37 3km5B1 THR 1167 HG23 0.06 0.06 -0.12 -0.04 1.22 1.19 3km5B1 HIS 1168 H 0.14 0.13 0.08 -0.55 8.41 8.22 3km5B1 HIS 1168 HA 0.00 0.10 0.20 -0.75 4.63 4.18 3km5B1 HIS 1168 HB2 -0.01 -0.07 0.08 -0.04 3.26 3.22 3km5B1 HIS 1168 HB3 -0.00 0.03 0.11 -0.04 3.20 3.30 3km5B1 HIS 1168 HD2 -0.00 0.02 -0.20 -0.04 6.97 6.74 3km5B1 HIS 1168 HE1 -0.05 0.03 -0.01 -0.04 7.75 7.68 3km5B1 GLY 1169 H -0.35 0.67 0.34 -0.55 8.43 8.54 3km5B1 GLY 1169 HA2 -0.18 -0.04 0.37 -0.51 4.01 3.65 3km5B1 GLY 1169 HA3 -0.05 0.11 0.60 -0.51 4.01 4.16 3km5B1 GLU 1170 H -0.02 0.50 -0.09 -0.55 8.60 8.44 3km5B1 GLU 1170 HA 0.03 0.15 0.92 -0.75 4.29 4.64 3km5B1 GLU 1170 HB2 0.05 -0.01 0.02 -0.04 2.09 2.11 3km5B1 GLU 1170 HB3 0.05 0.03 0.09 -0.04 1.99 2.12 3km5B1 GLU 1170 HG2 0.04 0.07 -0.34 -0.04 2.34 2.06 3km5B1 GLU 1170 HG3 0.05 -0.07 -0.06 -0.04 2.34 2.22 3km5B1 ALA 1171 H 0.06 0.11 0.15 -0.55 8.40 8.18 3km5B1 ALA 1171 HA 0.08 0.14 0.58 -0.75 4.34 4.38 3km5B1 ALA 1171 HB3 0.11 0.01 0.04 -0.04 1.41 1.54 3km5B1 PRO 1172 HA 0.15 0.01 0.35 -0.51 4.44 4.44 3km5B1 PRO 1172 HB2 0.15 -0.01 -0.09 -0.04 2.28 2.29 3km5B1 PRO 1172 HB3 0.30 -0.06 0.03 -0.04 2.02 2.24 3km5B1 PRO 1172 HG2 -0.39 0.03 -0.04 -0.04 2.03 1.59 3km5B1 PRO 1172 HG3 -0.25 0.04 -0.01 -0.04 2.03 1.77 3km5B1 PRO 1172 HD2 0.05 0.12 0.05 -0.04 3.68 3.86 3km5B1 PRO 1172 HD3 -0.01 0.13 0.08 -0.04 3.65 3.81 3km5B1 ALA 1173 H 0.22 0.01 0.13 -0.55 8.40 8.21 3km5B1 ALA 1173 HA 0.14 0.16 0.17 -0.75 4.34 4.06 3km5B1 ALA 1173 HB3 0.12 -0.00 0.03 -0.04 1.41 1.52 3km5B1 GLU 1174 H 0.40 -0.05 -0.15 -0.55 8.60 8.25 3km5B1 GLU 1174 HA 0.07 0.27 0.84 -0.75 4.29 4.72 3km5B1 GLU 1174 HB2 0.06 -0.07 0.05 -0.04 2.09 2.09 3km5B1 GLU 1174 HB3 -0.09 0.03 0.18 -0.04 1.99 2.06 3km5B1 GLU 1174 HG2 0.02 0.10 -0.09 -0.04 2.34 2.34 3km5B1 GLU 1174 HG3 0.11 -0.14 -0.07 -0.04 2.34 2.21 3km5B1 TRP 1175 H 0.40 0.53 -0.34 -0.55 7.97 8.00 3km5B1 TRP 1175 HA 0.08 0.20 0.87 -0.75 4.62 5.02 3km5B1 TRP 1175 HB2 0.10 -0.00 -0.09 -0.04 3.23 3.20 3km5B1 TRP 1175 HB3 0.07 0.10 0.01 -0.04 3.23 3.36 3km5B1 TRP 1175 HD1 0.13 -0.25 -0.33 -0.04 7.22 6.73 3km5B1 TRP 1175 HE1 0.02 -0.09 -0.09 -0.04 10.20 10.00 3km5B1 TRP 1175 HE3 0.08 0.03 -0.66 -0.04 7.59 7.01 3km5B1 TRP 1175 HZ2 0.20 -0.04 -0.04 -0.04 7.44 7.52 3km5B1 TRP 1175 HZ3 0.32 0.10 -0.15 -0.04 7.13 7.36 3km5B1 TRP 1175 HH2 0.46 0.01 -0.09 -0.04 7.19 7.53 3km5B1 THR 1176 H 0.23 0.58 0.29 -0.55 8.28 8.83 3km5B1 THR 1176 HA 0.15 0.20 0.79 -0.75 4.39 4.77 3km5B1 THR 1176 HB 0.07 -0.02 0.15 -0.04 4.32 4.47 3km5B1 THR 1176 HG23 0.05 0.01 -0.14 -0.04 1.22 1.10 3km5B1 THR 1177 H 0.11 0.26 0.24 -0.55 8.28 8.34 3km5B1 THR 1177 HA 0.18 0.30 1.02 -0.75 4.39 5.14 3km5B1 THR 1177 HB 0.26 -0.03 0.16 -0.04 4.32 4.66 3km5B1 THR 1177 HG23 0.18 0.03 -0.13 -0.04 1.22 1.26 3km5B1 ILE 1178 H 0.25 0.54 0.37 -0.55 8.25 8.86 3km5B1 ILE 1178 HA 0.08 0.18 0.80 -0.75 4.18 4.48 3km5B1 ILE 1178 HB 0.06 -0.09 0.19 -0.04 1.89 2.02 3km5B1 ILE 1178 HG12 -0.04 0.09 -0.03 -0.04 1.49 1.47 3km5B1 ILE 1178 HG13 -0.01 -0.05 -0.41 -0.04 1.21 0.71 3km5B1 ILE 1178 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.76 3km5B1 ILE 1178 HD13 -0.37 0.05 -0.05 -0.04 0.88 0.47 3km5B1 ASP 1179 H 0.09 0.26 0.06 -0.55 8.40 8.26 3km5B1 ASP 1179 HA 0.12 0.14 0.86 -0.75 4.63 4.99 3km5B1 ASP 1179 HB2 0.08 0.06 -0.03 -0.04 2.71 2.78 3km5B1 ASP 1179 HB3 0.06 0.08 0.18 -0.04 2.70 2.98 3km5B1 ALA 1180 H 0.19 0.57 0.15 -0.55 8.40 8.76 3km5B1 ALA 1180 HA 0.07 0.04 0.29 -0.75 4.34 3.99 3km5B1 ALA 1180 HB3 0.18 0.03 0.11 -0.04 1.41 1.69 3km5B1 ASP 1181 H 0.08 0.06 -0.01 -0.55 8.40 7.99 3km5B1 ASP 1181 HA 0.05 0.16 0.61 -0.75 4.63 4.69 3km5B1 ASP 1181 HB2 0.02 0.09 0.11 -0.04 2.71 2.89 3km5B1 ASP 1181 HB3 0.04 0.04 0.10 -0.04 2.70 2.84 3km5B1 GLY 1182 H 0.04 0.05 -0.33 -0.55 8.43 7.65 3km5B1 GLY 1182 HA2 0.03 0.05 0.27 -0.51 4.01 3.85 3km5B1 GLY 1182 HA3 0.02 0.17 0.26 -0.51 4.01 3.95 3km5B1 ASP 1183 H 0.01 0.01 -0.11 -0.55 8.40 7.76 3km5B1 ASP 1183 HA -0.01 0.26 0.58 -0.75 4.63 4.71 3km5B1 ASP 1183 HB2 -0.02 0.06 0.13 -0.04 2.71 2.83 3km5B1 ASP 1183 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.69 3km5B1 GLY 1184 H 0.01 0.03 -0.36 -0.55 8.43 7.57 3km5B1 GLY 1184 HA2 0.02 -0.01 0.23 -0.51 4.01 3.74 3km5B1 GLY 1184 HA3 -0.00 0.14 0.40 -0.51 4.01 4.04 3km5B1 GLN 1185 H 0.01 0.02 -0.33 -0.55 8.47 7.63 3km5B1 GLN 1185 HA 0.01 0.17 0.80 -0.75 4.36 4.58 3km5B1 GLN 1185 HB2 -0.02 -0.08 -0.03 -0.04 2.15 1.98 3km5B1 GLN 1185 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.97 3km5B1 GLN 1185 HG2 -0.05 0.02 -0.06 -0.04 2.40 2.27 3km5B1 GLN 1185 HG3 -0.03 0.09 -0.65 -0.04 2.39 1.76 3km5B1 GLN 1185 HE21 -0.07 -0.03 -0.03 -0.04 6.97 6.79 3km5B1 GLN 1185 HE22 -0.04 0.36 -0.01 -0.04 7.69 7.96 3km5B1 GLY 1186 H 0.04 0.27 0.03 -0.55 8.43 8.22 3km5B1 GLY 1186 HA2 -0.01 0.11 0.78 -0.51 4.01 4.38 3km5B1 GLY 1186 HA3 0.09 -0.00 0.23 -0.51 4.01 3.82 3km5B1 TRP 1187 H 0.32 0.09 0.09 -0.55 7.97 7.92 3km5B1 TRP 1187 HA 0.00 0.43 0.72 -0.75 4.62 5.02 3km5B1 TRP 1187 HB2 0.02 -0.03 0.11 -0.04 3.23 3.29 3km5B1 TRP 1187 HB3 -0.09 -0.01 -0.06 -0.04 3.23 3.02 3km5B1 TRP 1187 HD1 0.09 0.02 -0.44 -0.04 7.22 6.84 3km5B1 TRP 1187 HE1 0.07 0.33 -0.18 -0.04 10.20 10.37 3km5B1 TRP 1187 HE3 -0.20 -0.01 -0.32 -0.04 7.59 7.02 3km5B1 TRP 1187 HZ2 0.07 -0.04 -0.38 -0.04 7.44 7.05 3km5B1 TRP 1187 HZ3 -0.25 0.05 -0.32 -0.04 7.13 6.57 3km5B1 TRP 1187 HH2 -0.22 0.03 -0.24 -0.04 7.19 6.72 3km5B1 LEU 1188 H 0.14 0.55 0.38 -0.55 8.37 8.89 3km5B1 LEU 1188 HA 0.05 0.18 0.65 -0.75 4.35 4.48 3km5B1 LEU 1188 HB2 0.05 -0.05 -0.04 -0.04 1.64 1.55 3km5B1 LEU 1188 HB3 -0.04 0.04 -0.13 -0.04 1.64 1.46 3km5B1 LEU 1188 HG 0.06 -0.03 -0.42 -0.04 1.64 1.21 3km5B1 LEU 1188 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3km5B1 LEU 1188 HD23 0.03 0.06 -0.35 -0.04 0.89 0.58 3km5B1 CYS 1189 H -0.04 0.75 0.26 -0.55 8.50 8.92 3km5B1 CYS 1189 HA -0.18 0.19 0.91 -0.75 4.58 4.75 3km5B1 CYS 1189 HB2 -0.03 -0.14 0.04 -0.04 2.97 2.81 3km5B1 CYS 1189 HB3 -0.01 0.27 0.07 -0.04 2.97 3.25 3km5B1 LEU 1190 H -0.09 0.50 0.27 -0.55 8.37 8.51 3km5B1 LEU 1190 HA -0.12 0.10 0.83 -0.75 4.35 4.40 3km5B1 LEU 1190 HB2 -0.06 -0.04 -0.13 -0.04 1.64 1.37 3km5B1 LEU 1190 HB3 -0.01 0.03 -0.08 -0.04 1.64 1.54 3km5B1 LEU 1190 HG -0.01 0.06 -0.29 -0.04 1.64 1.36 3km5B1 LEU 1190 HD13 0.15 -0.00 -0.19 -0.04 0.93 0.85 3km5B1 LEU 1190 HD23 -0.05 0.04 -0.13 -0.04 0.89 0.72 3km5B1 SER 1191 H 0.59 0.19 0.13 -0.55 8.46 8.82 3km5B1 SER 1191 HA 0.01 0.34 0.88 -0.75 4.49 4.96 3km5B1 SER 1191 HB2 0.06 0.08 -0.06 -0.04 3.95 3.99 3km5B1 SER 1191 HB3 -0.03 -0.00 0.12 -0.04 3.93 3.98 3km5B1 SER 1192 H -0.06 0.82 0.30 -0.55 8.46 8.97 3km5B1 SER 1192 HA -0.19 0.16 0.55 -0.75 4.49 4.25 3km5B1 SER 1192 HB2 -0.09 0.22 0.17 -0.04 3.95 4.21 3km5B1 SER 1192 HB3 -0.09 -0.08 0.01 -0.04 3.93 3.73 3km5B1 GLY 1193 H -0.08 -0.02 -0.35 -0.55 8.43 7.44 3km5B1 GLY 1193 HA2 -0.07 0.14 0.46 -0.51 4.01 4.03 3km5B1 GLY 1193 HA3 -0.07 -0.02 0.24 -0.51 4.01 3.64 3km5B1 GLN 1194 H -0.19 0.41 -0.28 -0.55 8.47 7.87 3km5B1 GLN 1194 HA -0.16 0.22 0.90 -0.75 4.36 4.57 3km5B1 GLN 1194 HB2 -0.74 0.00 0.03 -0.04 2.15 1.41 3km5B1 GLN 1194 HB3 -0.48 0.02 0.06 -0.04 2.02 1.59 3km5B1 GLN 1194 HG2 -0.25 -0.09 -0.32 -0.04 2.40 1.71 3km5B1 GLN 1194 HG3 -0.64 -0.10 -0.01 -0.04 2.39 1.61 3km5B1 GLN 1194 HE21 -0.10 -0.01 0.00 -0.04 6.97 6.83 3km5B1 GLN 1194 HE22 -0.15 0.10 0.00 -0.04 7.69 7.61 3km5B1 LEU 1195 H -0.21 0.25 -0.03 -0.55 8.37 7.84 3km5B1 LEU 1195 HA -0.12 0.17 0.88 -0.75 4.35 4.53 3km5B1 LEU 1195 HB2 -0.55 -0.00 0.08 -0.04 1.64 1.13 3km5B1 LEU 1195 HB3 -1.04 -0.07 -0.01 -0.04 1.64 0.48 3km5B1 LEU 1195 HG -0.03 -0.07 -0.24 -0.04 1.64 1.25 3km5B1 LEU 1195 HD13 -0.14 -0.02 -0.12 -0.04 0.93 0.61 3km5B1 LEU 1195 HD23 0.15 0.07 0.06 -0.04 0.89 1.14 3km5B1 ASP 1196 H -0.01 0.19 0.04 -0.55 8.40 8.07 3km5B1 ASP 1196 HA -0.04 0.15 0.35 -0.75 4.63 4.34 3km5B1 TRP 1197 H 0.03 -0.02 -0.29 -0.55 7.97 7.14 3km5B1 TRP 1197 HA -0.04 0.21 0.42 -0.75 4.62 4.45 3km5B1 TRP 1197 HB2 -0.41 -0.05 0.05 -0.04 3.23 2.77 3km5B1 TRP 1197 HB3 0.12 0.12 0.02 -0.04 3.23 3.45 3km5B1 TRP 1197 HD1 0.20 0.03 -0.02 -0.04 7.22 7.38 3km5B1 TRP 1197 HE1 0.17 0.40 0.04 -0.04 10.20 10.77 3km5B1 TRP 1197 HE3 -0.26 0.06 -0.43 -0.04 7.59 6.91 3km5B1 TRP 1197 HZ2 0.29 -0.02 -0.27 -0.04 7.44 7.40 3km5B1 TRP 1197 HZ3 -0.55 -0.00 -0.21 -0.04 7.13 6.32 3km5B1 TRP 1197 HH2 -0.38 -0.02 -0.22 -0.04 7.19 6.52 3km5B1 LEU 1198 H -0.48 0.38 -0.40 -0.55 8.37 7.33 3km5B1 LEU 1198 HA -0.19 0.07 0.41 -0.75 4.35 3.88 3km5B1 LEU 1198 HB2 -1.54 -0.08 -0.15 -0.04 1.64 -0.17 3km5B1 LEU 1198 HB3 -0.59 0.13 -0.01 -0.04 1.64 1.14 3km5B1 LEU 1198 HG -0.17 -0.03 -0.56 -0.04 1.64 0.85 3km5B1 LEU 1198 HD13 -0.16 -0.01 -0.24 -0.04 0.93 0.48 3km5B1 LEU 1198 HD23 -0.27 -0.02 -0.45 -0.04 0.89 0.11 3km5B1 THR 1199 H 0.07 0.23 0.07 -0.55 8.28 8.10 3km5B1 THR 1199 HA 0.01 0.12 0.70 -0.75 4.39 4.47 3km5B1 THR 1199 HB 0.17 -0.05 0.06 -0.04 4.32 4.45 3km5B1 THR 1199 HG23 0.07 0.05 -0.08 -0.04 1.22 1.21 3km5B1 ALA 1200 H 0.00 0.15 -0.08 -0.55 8.40 7.92 3km5B1 ALA 1200 HA 0.15 0.04 0.42 -0.75 4.34 4.19 3km5B1 ALA 1200 HB3 -0.09 0.08 -0.44 -0.04 1.41 0.93 3km5B1 HIS 1201 H -0.98 0.09 0.00 -0.55 8.41 6.98 3km5B1 HIS 1201 HA -1.15 0.14 0.42 -0.75 4.63 3.28 3km5B1 HIS 1201 HB2 -2.67 0.00 -0.04 -0.04 3.26 0.51 3km5B1 HIS 1201 HB3 -0.95 -0.09 -0.02 -0.04 3.20 2.10 3km5B1 HIS 1201 HD2 -0.44 0.00 -0.04 -0.04 6.97 6.45 3km5B1 HIS 1201 HE1 -1.07 -0.00 -0.09 -0.04 7.75 6.53 3km5B1 GLY 1202 H -0.32 0.16 -0.05 -0.55 8.43 7.68 3km5B1 GLY 1202 HA2 -0.28 0.18 0.59 -0.51 4.01 3.99 3km5B1 GLY 1202 HA3 -0.21 -0.03 0.28 -0.51 4.01 3.53 3km5B1 GLY 1203 H -0.12 0.14 0.07 -0.55 8.43 7.98 3km5B1 GLY 1203 HA2 -0.06 0.05 0.33 -0.51 4.01 3.82 3km5B1 GLY 1203 HA3 -0.05 -0.04 0.48 -0.51 4.01 3.90 3km5B1 SER 1204 H -0.03 0.08 0.25 -0.55 8.46 8.22 3km5B1 SER 1204 HA -0.04 0.22 0.87 -0.75 4.49 4.79 3km5B1 SER 1204 HB2 -0.01 0.06 0.13 -0.04 3.95 4.08 3km5B1 SER 1204 HB3 -0.03 -0.19 0.14 -0.04 3.93 3.80 3km5B1 ASN 1205 H -0.00 0.13 0.16 -0.55 8.53 8.27 3km5B1 ASN 1205 HA 0.01 0.34 0.98 -0.75 4.76 5.34 3km5B1 ASN 1205 HB2 0.08 -0.12 -0.18 -0.04 2.88 2.63 3km5B1 ASN 1205 HB3 0.09 0.08 -0.06 -0.04 2.79 2.86 3km5B1 ASN 1205 HD21 0.06 0.05 -0.02 -0.04 7.03 7.07 3km5B1 ASN 1205 HD22 0.09 0.34 0.05 -0.04 7.74 8.17 3km5B1 VAL 1206 H -0.03 0.56 0.40 -0.55 8.24 8.62 3km5B1 VAL 1206 HA -0.01 0.14 0.81 -0.75 4.13 4.32 3km5B1 VAL 1206 HB 0.13 0.12 0.18 -0.04 2.12 2.51 3km5B1 VAL 1206 HG13 0.15 -0.01 -0.23 -0.04 0.97 0.84 3km5B1 VAL 1206 HG23 -0.01 -0.00 -0.22 -0.04 0.95 0.67 3km5B1 VAL 1207 H -0.48 0.59 0.37 -0.55 8.24 8.18 3km5B1 VAL 1207 HA -0.33 0.24 0.78 -0.75 4.13 4.06 3km5B1 VAL 1207 HB -1.81 -0.06 -0.03 -0.04 2.12 0.19 3km5B1 VAL 1207 HG13 -0.69 0.02 -0.08 -0.04 0.97 0.17 3km5B1 VAL 1207 HG23 -0.23 -0.00 -0.18 -0.04 0.95 0.50 3km5B1 SER 1208 H 0.07 0.37 0.26 -0.55 8.46 8.62 3km5B1 SER 1208 HA -0.04 0.32 1.17 -0.75 4.49 5.19 3km5B1 SER 1208 HB2 -0.34 0.01 -0.08 -0.04 3.95 3.50 3km5B1 SER 1208 HB3 -0.06 -0.05 -0.27 -0.04 3.93 3.51 3km5B1 SER 1209 H -0.52 0.62 0.36 -0.55 8.46 8.37 3km5B1 SER 1209 HA -0.30 0.18 0.54 -0.75 4.49 4.15 3km5B1 SER 1209 HB2 -2.26 -0.01 -0.14 -0.04 3.95 1.50 3km5B1 SER 1209 HB3 -1.42 0.00 0.01 -0.04 3.93 2.49 3km5B1 PHE 1210 H 0.14 0.19 0.07 -0.55 8.34 8.18 3km5B1 PHE 1210 HA 0.14 0.21 1.00 -0.75 4.62 5.21 3km5B1 PHE 1210 HB2 -0.00 -0.04 0.00 -0.04 3.15 3.07 3km5B1 PHE 1210 HB3 0.06 0.05 -0.21 -0.04 3.06 2.92 3km5B1 PHE 1210 HD2 0.11 0.19 -0.01 -0.04 7.28 7.53 3km5B1 PHE 1210 HE2 0.15 0.07 -0.15 -0.04 7.38 7.41 3km5B1 PHE 1210 HZ 0.39 0.00 -0.20 -0.04 7.32 7.47 3km5B1 SER 1211 H 0.25 0.49 0.10 -0.55 8.46 8.75 3km5B1 SER 1211 HA 0.05 0.23 0.76 -0.75 4.49 4.78 3km5B1 SER 1211 HB2 0.04 -0.03 0.08 -0.04 3.95 3.99 3km5B1 SER 1211 HB3 0.04 0.10 -0.15 -0.04 3.93 3.88 3km5B1 TRP 1212 H 0.37 0.54 0.16 -0.55 7.97 8.50 3km5B1 TRP 1212 HA -0.02 0.20 0.25 -0.75 4.62 4.29 3km5B1 TRP 1212 HB2 -0.09 0.00 -0.09 -0.04 3.23 3.01 3km5B1 TRP 1212 HB3 -0.10 0.05 -0.00 -0.04 3.23 3.14 3km5B1 TRP 1212 HD1 -0.10 -0.02 -0.22 -0.04 7.22 6.83 3km5B1 TRP 1212 HE1 -0.11 0.06 -0.23 -0.04 10.20 9.88 3km5B1 TRP 1212 HE3 -0.08 0.12 -0.40 -0.04 7.59 7.19 3km5B1 TRP 1212 HZ2 -0.12 0.14 -0.09 -0.04 7.44 7.32 3km5B1 TRP 1212 HZ3 -0.18 -0.00 -0.54 -0.04 7.13 6.36 3km5B1 TRP 1212 HH2 -0.16 0.07 -0.11 -0.04 7.19 6.96 3km5B1 ASN 1213 H -0.67 0.62 -0.10 -0.55 8.53 7.84 3km5B1 ASN 1213 HA -0.43 0.11 0.54 -0.75 4.76 4.22 3km5B1 ASN 1213 HB2 -0.49 0.09 -0.05 -0.04 2.88 2.38 3km5B1 ASN 1213 HB3 -0.34 0.05 0.07 -0.04 2.79 2.53 3km5B1 ASN 1213 HD21 -0.31 -0.01 0.02 -0.04 7.03 6.68 3km5B1 ASN 1213 HD22 -0.36 0.07 0.01 -0.04 7.74 7.41 3km5B1 GLY 1214 H -2.56 0.18 -0.14 -0.55 8.43 5.36 3km5B1 GLY 1214 HA2 -0.77 0.03 0.30 -0.51 4.01 3.06 3km5B1 GLY 1214 HA3 -0.57 0.13 0.53 -0.51 4.01 3.59 3km5B1 MET 1215 H -0.81 0.38 -0.52 -0.55 8.47 6.98 3km5B1 MET 1215 HA -0.27 0.16 0.56 -0.75 4.52 4.21 3km5B1 MET 1215 HB2 -0.13 0.00 0.09 -0.04 2.15 2.06 3km5B1 MET 1215 HB3 -0.20 0.02 -0.08 -0.04 2.03 1.72 3km5B1 MET 1215 HG2 -0.30 -0.05 -0.11 -0.04 2.63 2.14 3km5B1 MET 1215 HG3 -0.18 0.26 -0.38 -0.04 2.56 2.22 3km5B1 MET 1215 HE3 -0.14 -0.00 -0.04 -0.04 2.10 1.88 3km5B1 ALA 1216 H -0.01 0.14 0.10 -0.55 8.40 8.08 3km5B1 ALA 1216 HA 0.12 0.09 0.58 -0.75 4.34 4.38 3km5B1 ALA 1216 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 3km5B1 LEU 1217 H 0.03 0.58 0.27 -0.55 8.37 8.71 3km5B1 LEU 1217 HA -0.04 0.17 0.79 -0.75 4.35 4.51 3km5B1 LEU 1217 HB2 -0.00 -0.00 -0.11 -0.04 1.64 1.48 3km5B1 LEU 1217 HB3 -0.04 -0.06 0.00 -0.04 1.64 1.50 3km5B1 LEU 1217 HG -0.11 -0.01 -0.38 -0.04 1.64 1.10 3km5B1 LEU 1217 HD13 -0.02 -0.01 -0.21 -0.04 0.93 0.64 3km5B1 LEU 1217 HD23 -0.10 0.05 -0.13 -0.04 0.89 0.67 3km5B1 ASN 1218 H -0.03 0.12 0.03 -0.55 8.53 8.10 3km5B1 ASN 1218 HA -0.04 0.36 1.04 -0.75 4.76 5.37 3km5B1 ASN 1218 HB2 -0.01 -0.00 -0.12 -0.04 2.88 2.70 3km5B1 ASN 1218 HB3 -0.01 -0.04 0.16 -0.04 2.79 2.86 3km5B1 ASN 1218 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.95 3km5B1 ASN 1218 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 3km5B1 PRO 1219 HA -0.06 -0.07 0.28 -0.51 4.44 4.08 3km5B1 PRO 1219 HB2 -0.32 0.12 -0.15 -0.04 2.28 1.88 3km5B1 PRO 1219 HB3 -0.21 0.05 0.01 -0.04 2.02 1.82 3km5B1 PRO 1219 HG2 -0.57 -0.01 -0.16 -0.04 2.03 1.26 3km5B1 PRO 1219 HG3 -0.73 0.02 -0.22 -0.04 2.03 1.06 3km5B1 PRO 1219 HD2 -0.14 0.42 0.19 -0.04 3.68 4.11 3km5B1 PRO 1219 HD3 -0.11 0.05 -0.13 -0.04 3.65 3.42 3km5B1 ASP 1220 H 0.02 0.02 0.08 -0.55 8.40 7.97 3km5B1 ASP 1220 HA 0.09 0.24 0.54 -0.75 4.63 4.75 3km5B1 ASP 1220 HB2 0.10 0.12 0.12 -0.04 2.71 3.01 3km5B1 ASP 1220 HB3 0.11 -0.18 0.21 -0.04 2.70 2.80 3km5B1 ASN 1221 H 0.05 0.71 0.24 -0.55 8.53 8.99 3km5B1 ASN 1221 HA 0.23 0.21 1.16 -0.75 4.76 5.61 3km5B1 ASN 1221 HB2 -0.22 -0.00 0.15 -0.04 2.88 2.76 3km5B1 ASN 1221 HB3 0.06 -0.04 0.10 -0.04 2.79 2.86 3km5B1 ASN 1221 HD21 -0.09 0.10 -0.07 -0.04 7.03 6.93 3km5B1 ASN 1221 HD22 -0.29 -0.03 -0.06 -0.04 7.74 7.32 3km5B1 TYR 1222 H 0.50 0.59 0.49 -0.55 8.29 9.33 3km5B1 TYR 1222 HA 0.25 0.28 0.97 -0.75 4.56 5.31 3km5B1 TYR 1222 HB2 0.05 -0.13 0.16 -0.04 3.06 3.10 3km5B1 TYR 1222 HB3 -0.10 0.06 -0.13 -0.04 2.98 2.77 3km5B1 TYR 1222 HD2 -0.20 0.01 -0.12 -0.04 7.15 6.81 3km5B1 TYR 1222 HE2 -0.07 0.04 -0.12 -0.04 6.85 6.66 3km5B1 LEU 1223 H -0.06 0.68 0.35 -0.55 8.37 8.80 3km5B1 LEU 1223 HA -0.02 0.22 0.93 -0.75 4.35 4.72 3km5B1 LEU 1223 HB2 -1.81 -0.03 0.03 -0.04 1.64 -0.22 3km5B1 LEU 1223 HB3 -1.01 -0.00 0.26 -0.04 1.64 0.84 3km5B1 LEU 1223 HG -0.19 0.02 -0.27 -0.04 1.64 1.16 3km5B1 LEU 1223 HD13 -0.24 0.02 -0.04 -0.04 0.93 0.64 3km5B1 LEU 1223 HD23 -1.20 -0.02 -0.10 -0.04 0.89 -0.47 3km5B1 ILE 1224 H 0.26 0.82 0.31 -0.55 8.25 9.09 3km5B1 ILE 1224 HA 0.22 0.19 0.82 -0.75 4.18 4.66 3km5B1 ILE 1224 HB 0.11 -0.05 0.00 -0.04 1.89 1.91 3km5B1 ILE 1224 HG12 -0.19 0.00 -0.30 -0.04 1.49 0.96 3km5B1 ILE 1224 HG13 0.07 -0.13 -0.45 -0.04 1.21 0.66 3km5B1 ILE 1224 HG23 0.12 0.06 -0.18 -0.04 0.93 0.90 3km5B1 ILE 1224 HD13 -0.00 -0.01 -0.21 -0.04 0.88 0.62 3km5B1 SER 1225 H 0.18 0.60 0.35 -0.55 8.46 9.04 3km5B1 SER 1225 HA -1.24 -0.01 0.52 -0.75 4.49 3.01 3km5B1 SER 1225 HB2 -0.74 -0.02 0.16 -0.04 3.95 3.32 3km5B1 SER 1225 HB3 -0.28 -0.00 0.19 -0.04 3.93 3.80 3km5B1 LYS 1226 H -0.59 0.09 0.20 -0.55 8.42 7.56 3km5B1 LYS 1226 HA -0.01 0.07 0.64 -0.75 4.32 4.26 3km5B1 LYS 1226 HB2 -0.13 -0.05 0.17 -0.04 1.87 1.82 3km5B1 LYS 1226 HB3 -0.22 0.19 0.22 -0.04 1.79 1.94 3km5B1 LYS 1226 HG2 -0.36 -0.12 0.01 -0.04 1.46 0.95 3km5B1 LYS 1226 HG3 -0.24 0.20 -0.35 -0.04 1.46 1.03 3km5B1 LYS 1226 HD2 -0.22 0.01 0.02 -0.04 1.69 1.46 3km5B1 LYS 1226 HD3 -0.24 -0.04 0.05 -0.04 1.68 1.41 3km5B1 LYS 1226 HE2 -0.46 -0.07 -0.04 -0.04 2.99 2.38 3km5B1 LYS 1226 HE3 -0.46 0.11 -0.04 -0.04 2.99 2.56 3km5B1 ASP 1227 H -0.02 0.07 0.11 -0.55 8.40 8.02 3km5B1 ASP 1227 HA -0.49 0.24 0.55 -0.75 4.63 4.17 3km5B1 ASP 1227 HB2 -0.13 -0.01 0.14 -0.04 2.71 2.67 3km5B1 ASP 1227 HB3 -0.13 -0.02 0.20 -0.04 2.70 2.71 3km5B1 VAL 1228 H -0.27 0.75 0.32 -0.55 8.24 8.50 3km5B1 VAL 1228 HA -0.15 0.19 0.75 -0.75 4.13 4.16 3km5B1 VAL 1228 HB -0.23 -0.06 0.09 -0.04 2.12 1.87 3km5B1 VAL 1228 HG13 -0.62 0.04 -0.19 -0.04 0.97 0.16 3km5B1 VAL 1228 HG23 -0.19 0.02 -0.16 -0.04 0.95 0.58 3km5B1 THR 1229 H -0.18 0.03 -0.05 -0.55 8.28 7.53 3km5B1 THR 1229 HA -0.09 0.31 0.51 -0.75 4.39 4.37 3km5B1 THR 1229 HB -0.10 -0.02 0.07 -0.04 4.32 4.23 3km5B1 THR 1229 HG23 -0.06 -0.00 -0.11 -0.04 1.22 1.01 3km5B1 GLY 1230 H -0.03 0.19 0.19 -0.55 8.43 8.23 3km5B1 GLY 1230 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.79 3km5B1 GLY 1230 HA3 -0.01 0.14 0.78 -0.51 4.01 4.42 3km5B1 ALA 1231 H 0.00 0.54 -0.01 -0.55 8.40 8.38 3km5B1 ALA 1231 HA 0.07 0.13 0.53 -0.75 4.34 4.31 3km5B1 ALA 1231 HB3 0.12 -0.02 0.00 -0.04 1.41 1.48 3km5B1 THR 1232 H 0.05 0.63 0.47 -0.55 8.28 8.88 3km5B1 THR 1232 HA 0.03 0.27 0.95 -0.75 4.39 4.89 3km5B1 THR 1232 HB 0.02 -0.06 0.13 -0.04 4.32 4.38 3km5B1 THR 1232 HG23 0.02 0.04 -0.06 -0.04 1.22 1.18 3km5B1 LYS 1233 H 0.06 0.30 0.32 -0.55 8.42 8.54 3km5B1 LYS 1233 HA 0.02 0.27 0.85 -0.75 4.32 4.71 3km5B1 LYS 1233 HB2 0.01 -0.00 -0.19 -0.04 1.87 1.65 3km5B1 LYS 1233 HB3 -0.00 -0.10 -0.00 -0.04 1.79 1.65 3km5B1 LYS 1233 HG2 -0.02 -0.05 -0.12 -0.04 1.46 1.23 3km5B1 LYS 1233 HG3 -0.03 0.05 -0.09 -0.04 1.46 1.35 3km5B1 LYS 1233 HD2 -0.01 -0.06 -0.38 -0.04 1.69 1.19 3km5B1 LYS 1233 HD3 0.00 0.10 0.02 -0.04 1.68 1.77 3km5B1 LYS 1233 HE2 -0.00 -0.03 -0.08 -0.04 2.99 2.84 3km5B1 LYS 1233 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.82 3km5B1 VAL 1234 H -0.00 0.60 0.29 -0.55 8.24 8.58 3km5B1 VAL 1234 HA -0.19 0.32 0.88 -0.75 4.13 4.38 3km5B1 VAL 1234 HB -0.10 0.00 -0.02 -0.04 2.12 1.95 3km5B1 VAL 1234 HG13 0.03 0.00 -0.05 -0.04 0.97 0.91 3km5B1 VAL 1234 HG23 -0.36 0.00 -0.18 -0.04 0.95 0.37 3km5B1 LYS 1235 H -0.13 0.69 0.38 -0.55 8.42 8.80 3km5B1 LYS 1235 HA -0.15 0.31 1.17 -0.75 4.32 4.89 3km5B1 LYS 1235 HB2 -0.10 -0.06 0.05 -0.04 1.87 1.71 3km5B1 LYS 1235 HB3 -0.09 -0.03 0.17 -0.04 1.79 1.79 3km5B1 LYS 1235 HG2 -0.33 0.20 0.17 -0.04 1.46 1.45 3km5B1 LYS 1235 HG3 -0.16 -0.06 -0.00 -0.04 1.46 1.19 3km5B1 LYS 1235 HD2 -0.11 0.00 -0.21 -0.04 1.69 1.34 3km5B1 LYS 1235 HD3 -0.43 -0.00 -0.10 -0.04 1.68 1.11 3km5B1 LYS 1235 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 3km5B1 LYS 1235 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 3km5B1 TYR 1236 H -0.51 0.65 0.45 -0.55 8.29 8.32 3km5B1 TYR 1236 HA -0.10 0.33 0.78 -0.75 4.56 4.81 3km5B1 TYR 1236 HB2 -0.05 -0.01 0.03 -0.04 3.06 2.99 3km5B1 TYR 1236 HB3 -0.03 -0.03 -0.23 -0.04 2.98 2.65 3km5B1 TYR 1236 HD2 0.07 0.01 -0.43 -0.04 7.15 6.75 3km5B1 TYR 1236 HE2 0.09 0.01 -0.19 -0.04 6.85 6.72 3km5B1 TYR 1237 H 0.26 0.46 0.28 -0.55 8.29 8.74 3km5B1 TYR 1237 HA -0.03 0.35 0.95 -0.75 4.56 5.07 3km5B1 TYR 1237 HB2 -0.37 -0.05 0.04 -0.04 3.06 2.64 3km5B1 TYR 1237 HB3 -0.03 -0.03 -0.09 -0.04 2.98 2.80 3km5B1 TYR 1237 HD2 -0.19 0.08 -0.17 -0.04 7.15 6.83 3km5B1 TYR 1237 HE2 -0.03 0.02 -0.07 -0.04 6.85 6.73 3km5B1 TYR 1238 H 0.10 0.61 0.37 -0.55 8.29 8.81 3km5B1 TYR 1238 HA 0.28 0.33 1.12 -0.75 4.56 5.53 3km5B1 TYR 1238 HB2 -0.05 0.08 0.19 -0.04 3.06 3.24 3km5B1 TYR 1238 HB3 0.20 -0.07 -0.04 -0.04 2.98 3.03 3km5B1 TYR 1238 HD2 0.06 0.01 -0.20 -0.04 7.15 6.97 3km5B1 TYR 1238 HE2 0.11 0.01 -0.10 -0.04 6.85 6.82 3km5B1 ALA 1239 H -0.06 0.49 0.36 -0.55 8.40 8.65 3km5B1 ALA 1239 HA -0.40 0.21 0.77 -0.75 4.34 4.16 3km5B1 ALA 1239 HB3 -1.35 0.00 -0.04 -0.04 1.41 -0.02 3km5B1 VAL 1240 H -0.10 0.26 0.21 -0.55 8.24 8.07 3km5B1 VAL 1240 HA -0.21 0.25 0.84 -0.75 4.13 4.27 3km5B1 VAL 1240 HB -0.14 -0.01 0.22 -0.04 2.12 2.15 3km5B1 VAL 1240 HG13 0.06 0.05 0.06 -0.04 0.97 1.10 3km5B1 VAL 1240 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.79 3km5B1 ASN 1241 H -0.67 0.17 0.15 -0.55 8.53 7.64 3km5B1 ASN 1241 HA -0.07 0.13 0.79 -0.75 4.76 4.85 3km5B1 ASN 1241 HB2 -0.48 0.04 0.12 -0.04 2.88 2.51 3km5B1 ASN 1241 HB3 -0.19 0.05 0.13 -0.04 2.79 2.73 3km5B1 ASN 1241 HD21 0.20 0.55 0.08 -0.04 7.03 7.82 3km5B1 ASN 1241 HD22 0.06 -0.11 0.05 -0.04 7.74 7.69 3km5B1 ASP 1242 H -0.02 0.23 0.16 -0.55 8.40 8.22 3km5B1 ASP 1242 HA -0.04 0.11 0.28 -0.75 4.63 4.23 3km5B1 ASP 1242 HB2 -0.03 0.11 0.18 -0.04 2.71 2.94 3km5B1 ASP 1242 HB3 -0.02 0.02 0.12 -0.04 2.70 2.77 3km5B1 GLY 1243 H 0.00 0.10 -0.33 -0.55 8.43 7.65 3km5B1 GLY 1243 HA2 -0.22 -0.15 0.57 -0.51 4.01 3.70 3km5B1 GLY 1243 HA3 -0.18 0.33 0.21 -0.51 4.01 3.86 3km5B1 PHE 1244 H 0.03 0.36 -0.49 -0.55 8.34 7.69 3km5B1 PHE 1244 HA -0.08 0.16 0.59 -0.75 4.62 4.54 3km5B1 PHE 1244 HB2 -0.16 -0.10 -0.09 -0.04 3.15 2.76 3km5B1 PHE 1244 HB3 -0.11 -0.05 0.04 -0.04 3.06 2.90 3km5B1 PHE 1244 HD2 -0.14 -0.03 -0.17 -0.04 7.28 6.90 3km5B1 PHE 1244 HE2 -0.19 0.05 -0.41 -0.04 7.38 6.80 3km5B1 PHE 1244 HZ -0.21 0.01 -0.10 -0.04 7.32 6.98 3km5B1 PRO 1245 HA -0.04 0.09 0.19 -0.51 4.44 4.17 3km5B1 PRO 1245 HB2 0.02 0.13 -0.63 -0.04 2.28 1.76 3km5B1 PRO 1245 HB3 -0.01 -0.02 -0.25 -0.04 2.02 1.69 3km5B1 PRO 1245 HG2 -0.01 0.13 -0.09 -0.04 2.03 2.02 3km5B1 PRO 1245 HG3 -0.03 -0.12 -0.13 -0.04 2.03 1.71 3km5B1 PRO 1245 HD2 -0.06 0.16 -0.01 -0.04 3.68 3.72 3km5B1 PRO 1245 HD3 -0.09 0.09 -0.34 -0.04 3.65 3.27 3km5B1 GLY 1246 H 0.03 0.09 -0.28 -0.55 8.43 7.73 3km5B1 GLY 1246 HA2 0.04 0.28 0.03 -0.51 4.01 3.85 3km5B1 GLY 1246 HA3 0.03 0.01 0.30 -0.51 4.01 3.84 3km5B1 ASP 1247 H 0.03 0.71 0.09 -0.55 8.40 8.68 3km5B1 ASP 1247 HA 0.17 -0.00 0.52 -0.75 4.63 4.56 3km5B1 ASP 1247 HB2 -0.06 0.17 0.08 -0.04 2.71 2.86 3km5B1 ASP 1247 HB3 -0.13 -0.01 -0.11 -0.04 2.70 2.41 3km5B1 HIS 1248 H 0.18 0.25 0.22 -0.55 8.41 8.52 3km5B1 HIS 1248 HA 0.00 0.15 0.49 -0.75 4.63 4.52 3km5B1 HIS 1248 HB2 -0.08 -0.01 0.13 -0.04 3.26 3.26 3km5B1 HIS 1248 HB3 -0.12 0.14 0.09 -0.04 3.20 3.26 3km5B1 HIS 1248 HD2 -0.92 0.07 -0.23 -0.04 6.97 5.84 3km5B1 HIS 1248 HE1 -0.18 -0.07 -0.21 -0.04 7.75 7.24 3km5B1 TYR 1249 H -0.57 0.53 0.44 -0.55 8.29 8.14 3km5B1 TYR 1249 HA 0.07 0.21 1.04 -0.75 4.56 5.12 3km5B1 TYR 1249 HB2 0.21 -0.03 -0.01 -0.04 3.06 3.19 3km5B1 TYR 1249 HB3 0.05 0.07 -0.24 -0.04 2.98 2.82 3km5B1 TYR 1249 HD2 0.05 0.14 -0.13 -0.04 7.15 7.16 3km5B1 TYR 1249 HE2 -0.07 -0.02 -0.17 -0.04 6.85 6.54 3km5B1 ALA 1250 H 0.26 0.54 0.40 -0.55 8.40 9.05 3km5B1 ALA 1250 HA -0.14 0.18 1.11 -0.75 4.34 4.74 3km5B1 ALA 1250 HB3 0.09 -0.01 -0.00 -0.04 1.41 1.45 3km5B1 VAL 1251 H 0.20 0.54 0.31 -0.55 8.24 8.75 3km5B1 VAL 1251 HA -0.23 0.29 0.98 -0.75 4.13 4.42 3km5B1 VAL 1251 HB 0.13 -0.05 0.13 -0.04 2.12 2.28 3km5B1 VAL 1251 HG13 -0.25 0.01 -0.09 -0.04 0.97 0.60 3km5B1 VAL 1251 HG23 -0.05 -0.00 -0.10 -0.04 0.95 0.76 3km5B1 MET 1252 H -0.09 0.73 0.34 -0.55 8.47 8.90 3km5B1 MET 1252 HA 0.10 0.20 1.00 -0.75 4.52 5.06 3km5B1 MET 1252 HB2 0.06 -0.06 -0.11 -0.04 2.15 1.99 3km5B1 MET 1252 HB3 0.25 -0.02 -0.15 -0.04 2.03 2.07 3km5B1 MET 1252 HG2 0.03 -0.01 -0.36 -0.04 2.63 2.26 3km5B1 MET 1252 HG3 -0.03 -0.01 -0.49 -0.04 2.56 1.98 3km5B1 MET 1252 HE3 0.12 0.00 -0.40 -0.04 2.10 1.78 3km5B1 ILE 1253 H 0.19 0.51 0.36 -0.55 8.25 8.77 3km5B1 ILE 1253 HA 0.30 0.30 1.11 -0.75 4.18 5.14 3km5B1 ILE 1253 HB 0.08 0.03 0.08 -0.04 1.89 2.04 3km5B1 ILE 1253 HG12 0.06 0.05 -0.04 -0.04 1.49 1.52 3km5B1 ILE 1253 HG13 0.08 -0.04 0.11 -0.04 1.21 1.33 3km5B1 ILE 1253 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 3km5B1 ILE 1253 HD13 0.02 -0.01 -0.35 -0.04 0.88 0.50 3km5B1 SER 1254 H 0.08 0.61 0.34 -0.55 8.46 8.94 3km5B1 SER 1254 HA -0.24 0.36 0.89 -0.75 4.49 4.75 3km5B1 SER 1254 HB2 -1.66 0.01 -0.20 -0.04 3.95 2.06 3km5B1 SER 1254 HB3 -0.34 -0.03 0.02 -0.04 3.93 3.54 3km5B1 LYS 1255 H -0.09 0.23 0.16 -0.55 8.42 8.17 3km5B1 LYS 1255 HA -0.06 0.23 0.88 -0.75 4.32 4.62 3km5B1 LYS 1255 HB2 -0.04 -0.04 0.04 -0.04 1.87 1.80 3km5B1 LYS 1255 HB3 -0.04 0.06 0.15 -0.04 1.79 1.92 3km5B1 LYS 1255 HG2 -0.02 0.09 -0.50 -0.04 1.46 0.99 3km5B1 LYS 1255 HG3 -0.03 -0.12 -0.30 -0.04 1.46 0.97 3km5B1 LYS 1255 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.55 3km5B1 LYS 1255 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 3km5B1 LYS 1255 HE2 -0.00 0.13 -0.20 -0.04 2.99 2.88 3km5B1 LYS 1255 HE3 0.00 -0.05 -0.13 -0.04 2.99 2.77 3km5B1 THR 1256 H -0.06 0.02 -0.13 -0.55 8.28 7.56 3km5B1 THR 1256 HA -0.01 0.24 0.85 -0.75 4.39 4.72 3km5B1 THR 1256 HB -0.02 0.02 0.03 -0.04 4.32 4.31 3km5B1 THR 1256 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.99 3km5B1 GLY 1257 H -0.06 0.07 0.11 -0.55 8.43 8.00 3km5B1 GLY 1257 HA2 0.07 0.28 0.78 -0.51 4.01 4.63 3km5B1 GLY 1257 HA3 -0.03 -0.05 0.33 -0.51 4.01 3.75 3km5B1 THR 1258 H -0.09 0.12 0.08 -0.55 8.28 7.83 3km5B1 THR 1258 HA -0.04 0.27 0.77 -0.75 4.39 4.63 3km5B1 THR 1258 HB -0.07 0.01 0.05 -0.04 4.32 4.26 3km5B1 THR 1258 HG23 -0.72 0.02 -0.21 -0.04 1.22 0.27 3km5B1 ASN 1259 H -0.04 -0.01 -0.06 -0.55 8.53 7.87 3km5B1 ASN 1259 HA -0.01 0.15 0.66 -0.75 4.76 4.80 3km5B1 ASN 1259 HB2 -0.02 -0.03 0.00 -0.04 2.88 2.80 3km5B1 ASN 1259 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 3km5B1 ASN 1259 HD21 -0.01 0.07 -0.00 -0.04 7.03 7.04 3km5B1 ASN 1259 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 3km5B1 ALA 1260 H -0.09 0.18 0.11 -0.55 8.40 8.05 3km5B1 ALA 1260 HA -0.19 0.10 0.31 -0.75 4.34 3.80 3km5B1 ALA 1260 HB3 -0.23 0.02 0.05 -0.04 1.41 1.21 3km5B1 GLY 1261 H 0.02 0.04 -0.23 -0.55 8.43 7.71 3km5B1 GLY 1261 HA2 0.07 0.15 0.33 -0.51 4.01 4.04 3km5B1 GLY 1261 HA3 0.03 0.01 0.22 -0.51 4.01 3.76 3km5B1 ASP 1262 H 0.02 0.33 -0.67 -0.55 8.40 7.54 3km5B1 ASP 1262 HA -0.07 0.09 0.57 -0.75 4.63 4.46 3km5B1 ASP 1262 HB2 -0.33 0.28 -0.17 -0.04 2.71 2.45 3km5B1 ASP 1262 HB3 -0.27 -0.16 0.07 -0.04 2.70 2.30 3km5B1 PHE 1263 H 0.22 0.41 -0.27 -0.55 8.34 8.15 3km5B1 PHE 1263 HA 0.06 0.32 0.70 -0.75 4.62 4.95 3km5B1 PHE 1263 HB2 0.14 0.13 -0.02 -0.04 3.15 3.37 3km5B1 PHE 1263 HB3 0.11 -0.09 -0.20 -0.04 3.06 2.84 3km5B1 PHE 1263 HD2 0.05 0.03 -0.36 -0.04 7.28 6.95 3km5B1 PHE 1263 HE2 0.03 0.00 -0.46 -0.04 7.38 6.91 3km5B1 PHE 1263 HZ -0.04 0.00 -0.20 -0.04 7.32 7.04 3km5B1 THR 1264 H 0.17 0.57 0.35 -0.55 8.28 8.81 3km5B1 THR 1264 HA 0.10 0.00 0.83 -0.75 4.39 4.56 3km5B1 THR 1264 HB 0.06 0.00 0.04 -0.04 4.32 4.38 3km5B1 THR 1264 HG23 0.04 0.00 -0.15 -0.04 1.22 1.07 3km5B1 VAL 1265 H 0.07 0.17 0.12 -0.55 8.24 8.05 3km5B1 VAL 1265 HA 0.06 0.10 0.51 -0.75 4.13 4.05 3km5B1 VAL 1265 HB 0.05 -0.00 0.12 -0.04 2.12 2.25 3km5B1 VAL 1265 HG13 0.03 0.04 -0.21 -0.04 0.97 0.78 3km5B1 VAL 1265 HG23 0.05 0.00 -0.03 -0.04 0.95 0.93 3km5B1 VAL 1266 H 0.08 0.59 0.51 -0.55 8.24 8.87 3km5B1 VAL 1266 HA 0.07 0.16 0.88 -0.75 4.13 4.49 3km5B1 VAL 1266 HB 0.08 0.08 0.14 -0.04 2.12 2.38 3km5B1 VAL 1266 HG13 0.07 -0.00 -0.07 -0.04 0.97 0.93 3km5B1 VAL 1266 HG23 0.09 -0.00 -0.22 -0.04 0.95 0.78 3km5B1 PHE 1267 H 0.12 0.41 0.35 -0.55 8.34 8.66 3km5B1 PHE 1267 HA -0.00 0.12 0.51 -0.75 4.62 4.48 3km5B1 PHE 1267 HB2 0.03 0.14 0.09 -0.04 3.15 3.37 3km5B1 PHE 1267 HB3 0.02 -0.10 0.03 -0.04 3.06 2.97 3km5B1 PHE 1267 HD2 -0.03 -0.08 -0.09 -0.04 7.28 7.04 3km5B1 PHE 1267 HE2 -0.21 0.01 -0.13 -0.04 7.38 7.01 3km5B1 PHE 1267 HZ 0.01 -0.00 -0.16 -0.04 7.32 7.12 3km5B1 GLU 1268 H -0.73 0.32 0.22 -0.55 8.60 7.86 3km5B1 GLU 1268 HA -0.77 0.13 0.42 -0.75 4.29 3.32 3km5B1 GLU 1268 HB2 -0.39 0.12 0.11 -0.04 2.09 1.89 3km5B1 GLU 1268 HB3 -0.15 -0.01 0.23 -0.04 1.99 2.03 3km5B1 GLU 1268 HG2 -0.13 -0.08 -0.10 -0.04 2.34 1.98 3km5B1 GLU 1268 HG3 -0.08 0.02 -0.17 -0.04 2.34 2.07 3km5B1 GLU 1269 H -0.80 0.66 0.35 -0.55 8.60 8.26 3km5B1 GLU 1269 HA -0.22 0.06 0.45 -0.75 4.29 3.82 3km5B1 GLU 1269 HB2 -0.09 0.02 0.03 -0.04 2.09 2.01 3km5B1 GLU 1269 HB3 -0.42 0.08 -0.24 -0.04 1.99 1.37 3km5B1 GLU 1269 HG2 -0.37 -0.03 -0.12 -0.04 2.34 1.79 3km5B1 GLU 1269 HG3 -0.09 0.01 -0.40 -0.04 2.34 1.82 3km5B1 THR 1270 H -0.00 0.19 0.07 -0.55 8.28 7.98 3km5B1 THR 1270 HA 0.08 0.17 0.68 -0.75 4.39 4.57 3km5B1 THR 1270 HB 0.03 -0.03 0.15 -0.04 4.32 4.43 3km5B1 THR 1270 HG23 0.04 0.06 -0.10 -0.04 1.22 1.18 3km5B1 PRO 1271 HA 0.14 -0.03 0.34 -0.51 4.44 4.37 3km5B1 PRO 1271 HB2 0.10 0.27 -0.00 -0.04 2.28 2.60 3km5B1 PRO 1271 HB3 0.29 -0.00 0.02 -0.04 2.02 2.29 3km5B1 PRO 1271 HG2 0.00 0.10 0.03 -0.04 2.03 2.12 3km5B1 PRO 1271 HG3 -0.07 -0.02 -0.06 -0.04 2.03 1.84 3km5B1 PRO 1271 HD2 0.07 -0.04 -0.21 -0.04 3.68 3.46 3km5B1 PRO 1271 HD3 0.06 0.26 -0.17 -0.04 3.65 3.76 3km5B1 ASN 1272 H 0.12 0.08 0.15 -0.55 8.53 8.34 3km5B1 ASN 1272 HA 0.03 0.16 0.80 -0.75 4.76 5.00 3km5B1 ASN 1272 HB2 0.06 -0.04 0.10 -0.04 2.88 2.95 3km5B1 ASN 1272 HB3 0.03 0.04 0.05 -0.04 2.79 2.87 3km5B1 ASN 1272 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.98 3km5B1 ASN 1272 HD22 0.01 0.00 0.05 -0.04 7.74 7.77 3km5B1 GLY 1273 H -0.00 0.34 0.16 -0.55 8.43 8.37 3km5B1 GLY 1273 HA2 -0.00 0.09 0.32 -0.51 4.01 3.91 3km5B1 GLY 1273 HA3 -0.02 0.04 0.46 -0.51 4.01 3.98 3km5B1 ILE 1274 H -0.04 0.11 0.19 -0.55 8.25 7.96 3km5B1 ILE 1274 HA -0.04 0.10 0.57 -0.75 4.18 4.06 3km5B1 ASN 1275 H -0.10 0.41 -0.00 -0.55 8.53 8.30 3km5B1 ASN 1275 HA -0.21 0.09 0.15 -0.75 4.76 4.03 3km5B1 LYS 1276 H -0.17 0.01 -0.08 -0.55 8.42 7.62 3km5B1 LYS 1276 HA -0.14 0.18 0.52 -0.75 4.32 4.13 3km5B1 GLY 1277 H -0.54 0.34 -0.21 -0.55 8.43 7.48 3km5B1 GLY 1277 HA2 -1.18 0.10 0.23 -0.51 4.01 2.65 3km5B1 GLY 1277 HA3 -0.30 0.05 0.51 -0.51 4.01 3.76 3km5B1 GLY 1278 H -0.02 0.13 0.14 -0.55 8.43 8.13 3km5B1 GLY 1278 HA2 -0.01 0.02 0.29 -0.51 4.01 3.79 3km5B1 GLY 1278 HA3 0.00 0.09 0.73 -0.51 4.01 4.32 3km5B1 ALA 1279 H -0.00 0.10 0.10 -0.55 8.40 8.05 3km5B1 ALA 1279 HA -0.28 0.09 0.47 -0.75 4.34 3.86 3km5B1 ALA 1279 HB3 -0.31 0.03 0.02 -0.04 1.41 1.11 3km5B1 ARG 1280 H -0.69 0.20 0.17 -0.55 8.46 7.59 3km5B1 ARG 1280 HA -0.50 0.11 0.62 -0.75 4.34 3.82 3km5B1 ARG 1280 HB2 -1.63 -0.02 0.01 -0.04 1.90 0.22 3km5B1 ARG 1280 HB3 -1.07 -0.01 0.02 -0.04 1.80 0.71 3km5B1 ARG 1280 HG2 -0.86 -0.01 -0.08 -0.04 1.67 0.68 3km5B1 ARG 1280 HG3 -1.22 0.06 -0.38 -0.04 1.67 0.08 3km5B1 ARG 1280 HD2 -1.15 -0.01 0.02 -0.04 3.22 2.03 3km5B1 ARG 1280 HD3 -2.01 0.08 -0.10 -0.04 3.22 1.14 3km5B1 PHE 1281 H -0.08 0.22 0.10 -0.55 8.34 8.03 3km5B1 PHE 1281 HA -0.31 0.16 0.70 -0.75 4.62 4.41 3km5B1 PHE 1281 HB2 -1.02 -0.03 -0.06 -0.04 3.15 2.00 3km5B1 PHE 1281 HB3 -2.61 0.05 -0.10 -0.04 3.06 0.35 3km5B1 PHE 1281 HD2 -0.32 -0.03 -0.19 -0.04 7.28 6.70 3km5B1 PHE 1281 HE2 -0.01 0.12 -0.41 -0.04 7.38 7.03 3km5B1 PHE 1281 HZ -0.00 -0.04 -0.41 -0.04 7.32 6.82 3km5B1 GLY 1282 H 0.06 0.26 0.12 -0.55 8.43 8.33 3km5B1 GLY 1282 HA2 -0.01 0.24 0.74 -0.51 4.01 4.48 3km5B1 GLY 1282 HA3 -0.02 -0.10 0.24 -0.51 4.01 3.62 3km5B1 LEU 1283 H -0.20 0.14 0.11 -0.55 8.37 7.87 3km5B1 LEU 1283 HA 0.17 0.20 0.60 -0.75 4.35 4.56 3km5B1 LEU 1283 HB2 -0.12 0.01 0.06 -0.04 1.64 1.54 3km5B1 LEU 1283 HB3 0.00 0.07 0.07 -0.04 1.64 1.74 3km5B1 LEU 1283 HG -0.47 -0.08 -0.02 -0.04 1.64 1.03 3km5B1 LEU 1283 HD13 -0.11 0.02 -0.02 -0.04 0.93 0.78 3km5B1 LEU 1283 HD23 0.14 0.02 -0.14 -0.04 0.89 0.87 3km5B1 SER 1284 H -0.03 -0.05 -0.10 -0.55 8.46 7.74 3km5B1 SER 1284 HA 0.06 0.27 0.62 -0.75 4.49 4.68 3km5B1 SER 1284 HB2 -0.01 0.01 0.17 -0.04 3.95 4.08 3km5B1 SER 1284 HB3 0.00 0.10 0.01 -0.04 3.93 4.00 3km5B1 THR 1285 H 0.10 0.01 -0.22 -0.55 8.28 7.63 3km5B1 THR 1285 HA 0.05 0.13 0.59 -0.75 4.39 4.40 3km5B1 GLU 1286 H 0.05 0.15 0.07 -0.55 8.60 8.33 3km5B1 GLU 1286 HA 0.09 0.23 0.64 -0.75 4.29 4.49 3km5B1 ALA 1290 HA 0.15 -0.04 0.16 -0.75 4.34 3.86 3km5B1 ALA 1290 HB3 0.24 -0.03 0.04 -0.04 1.41 1.63 3km5B1 LYS 1291 H 0.16 0.16 0.09 -0.55 8.42 8.28 3km5B1 LYS 1291 HA -0.17 0.16 0.60 -0.75 4.32 4.16 3km5B1 LYS 1291 HB2 0.06 -0.13 -0.03 -0.04 1.87 1.73 3km5B1 LYS 1291 HB3 0.01 0.14 -0.15 -0.04 1.79 1.76 3km5B1 LYS 1291 HG2 0.08 0.15 0.12 -0.04 1.46 1.77 3km5B1 LYS 1291 HG3 0.10 0.02 -0.19 -0.04 1.46 1.35 3km5B1 LYS 1291 HD2 0.05 0.05 -0.07 -0.04 1.69 1.68 3km5B1 LYS 1291 HD3 0.05 -0.12 -0.08 -0.04 1.68 1.49 3km5B1 LYS 1291 HE2 0.04 -0.10 -0.09 -0.04 2.99 2.80 3km5B1 LYS 1291 HE3 0.04 0.05 -0.09 -0.04 2.99 2.95 3km5B1 PRO 1292 HA 0.02 -0.01 0.58 -0.51 4.44 4.52 3km5B1 PRO 1292 HB2 0.03 0.12 0.03 -0.04 2.28 2.43 3km5B1 PRO 1292 HB3 -0.07 -0.07 0.07 -0.04 2.02 1.90 3km5B1 PRO 1292 HG2 0.03 0.11 -0.04 -0.04 2.03 2.08 3km5B1 PRO 1292 HG3 -0.12 -0.04 -0.06 -0.04 2.03 1.77 3km5B1 PRO 1292 HD2 -0.21 0.41 0.22 -0.04 3.68 4.06 3km5B1 PRO 1292 HD3 -1.90 0.04 -0.01 -0.04 3.65 1.74 3km5B1 GLN 1293 H 0.01 -0.03 0.19 -0.55 8.47 8.09 3km5B1 GLN 1293 HA 0.02 0.09 0.46 -0.75 4.36 4.18 3km5B1 SER 1294 H 0.04 0.13 0.11 -0.55 8.46 8.19 3km5B1 SER 1294 HA 0.02 0.17 0.68 -0.75 4.49 4.61 3km5B1 SER 1294 HB2 0.10 -0.05 0.21 -0.04 3.95 4.18 3km5B1 SER 1294 HB3 0.22 0.04 0.06 -0.04 3.93 4.21 3km5B1 VAL 1295 H -0.15 0.37 -0.19 -0.55 8.24 7.72 3km5B1 VAL 1295 HA 0.06 0.17 0.90 -0.75 4.13 4.50 3km5B1 VAL 1295 HB -0.08 -0.02 0.08 -0.04 2.12 2.06 3km5B1 VAL 1295 HG13 -0.03 0.00 -0.18 -0.04 0.97 0.72 3km5B1 VAL 1295 HG23 0.00 -0.02 -0.18 -0.04 0.95 0.71 3km5B1 TRP 1296 H 0.28 0.20 0.13 -0.55 7.97 8.04 3km5B1 TRP 1296 HA -0.05 0.28 0.69 -0.75 4.62 4.78 3km5B1 TRP 1296 HB2 0.15 0.01 0.07 -0.04 3.23 3.42 3km5B1 TRP 1296 HB3 -0.02 -0.03 -0.09 -0.04 3.23 3.05 3km5B1 TRP 1296 HD1 0.07 0.10 -0.28 -0.04 7.22 7.06 3km5B1 TRP 1296 HE1 0.04 0.22 -0.38 -0.04 10.20 10.04 3km5B1 TRP 1296 HE3 0.01 -0.02 -0.54 -0.04 7.59 7.00 3km5B1 TRP 1296 HZ2 0.02 0.18 -0.07 -0.04 7.44 7.53 3km5B1 TRP 1296 HZ3 0.06 0.07 -0.43 -0.04 7.13 6.79 3km5B1 TRP 1296 HH2 0.02 -0.01 -0.25 -0.04 7.19 6.90 3km5B1 ILE 1297 H -0.22 0.74 0.40 -0.55 8.25 8.62 3km5B1 ILE 1297 HA -0.05 0.13 0.98 -0.75 4.18 4.49 3km5B1 ILE 1297 HB -1.22 -0.02 0.18 -0.04 1.89 0.78 3km5B1 ILE 1297 HG12 -0.37 0.08 -0.11 -0.04 1.49 1.05 3km5B1 ILE 1297 HG13 -0.29 -0.02 -0.02 -0.04 1.21 0.84 3km5B1 ILE 1297 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.75 3km5B1 ILE 1297 HD13 -0.07 0.02 -0.11 -0.04 0.88 0.68 3km5B1 GLU 1298 H -0.04 0.14 0.19 -0.55 8.60 8.34 3km5B1 GLU 1298 HA -0.54 0.27 0.89 -0.75 4.29 4.16 3km5B1 GLU 1298 HB2 -0.12 -0.01 0.08 -0.04 2.09 2.00 3km5B1 GLU 1298 HB3 -0.12 -0.03 0.11 -0.04 1.99 1.91 3km5B1 GLU 1298 HG2 -0.32 -0.03 -0.25 -0.04 2.34 1.70 3km5B1 GLU 1298 HG3 -0.76 0.08 0.05 -0.04 2.34 1.67 3km5B1 ARG 1299 H -0.66 0.69 0.44 -0.55 8.46 8.38 3km5B1 ARG 1299 HA -0.27 0.13 0.71 -0.75 4.34 4.15 3km5B1 ARG 1299 HB2 -1.52 -0.03 0.01 -0.04 1.90 0.32 3km5B1 ARG 1299 HB3 -0.58 -0.01 -0.05 -0.04 1.80 1.12 3km5B1 ARG 1299 HG2 -0.00 0.02 -0.55 -0.04 1.67 1.10 3km5B1 ARG 1299 HG3 0.12 -0.03 -0.15 -0.04 1.67 1.57 3km5B1 ARG 1299 HD2 -0.16 -0.03 -0.04 -0.04 3.22 2.95 3km5B1 ARG 1299 HD3 -0.05 0.07 0.12 -0.04 3.22 3.32 3km5B1 THR 1300 H -0.22 0.26 0.12 -0.55 8.28 7.90 3km5B1 THR 1300 HA -0.16 0.23 0.95 -0.75 4.39 4.65 3km5B1 THR 1300 HB -0.09 -0.01 0.14 -0.04 4.32 4.32 3km5B1 THR 1300 HG23 -0.06 -0.00 -0.11 -0.04 1.22 1.01 3km5B1 VAL 1301 H -0.04 0.75 0.31 -0.55 8.24 8.70 3km5B1 VAL 1301 HA -0.04 0.13 0.92 -0.75 4.13 4.40 3km5B1 VAL 1301 HB 0.03 -0.00 0.09 -0.04 2.12 2.19 3km5B1 VAL 1301 HG13 0.07 0.03 -0.20 -0.04 0.97 0.82 3km5B1 VAL 1301 HG23 -0.30 -0.02 -0.18 -0.04 0.95 0.41 3km5B1 ASP 1302 H 0.03 0.15 0.18 -0.55 8.40 8.21 3km5B1 ASP 1302 HA 0.02 0.13 0.66 -0.75 4.63 4.68 3km5B1 ASP 1302 HB2 0.04 -0.01 0.12 -0.04 2.71 2.81 3km5B1 ASP 1302 HB3 0.03 0.06 -0.01 -0.04 2.70 2.73 3km5B1 LEU 1303 H 0.03 0.64 0.19 -0.55 8.37 8.69 3km5B1 LEU 1303 HA 0.05 0.15 0.76 -0.75 4.35 4.56 3km5B1 LEU 1303 HB2 0.05 -0.01 -0.28 -0.04 1.64 1.36 3km5B1 LEU 1303 HB3 0.06 0.04 -0.13 -0.04 1.64 1.57 3km5B1 LEU 1303 HG 0.05 -0.02 -0.39 -0.04 1.64 1.25 3km5B1 LEU 1303 HD13 0.15 -0.03 -0.39 -0.04 0.93 0.61 3km5B1 LEU 1303 HD23 0.06 0.02 -0.27 -0.04 0.89 0.66 3km5B1 PRO 1304 HA 0.02 0.07 0.51 -0.51 4.44 4.53 3km5B1 PRO 1304 HB2 0.02 0.11 -0.01 -0.04 2.28 2.35 3km5B1 PRO 1304 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 3km5B1 PRO 1304 HG2 0.03 -0.00 -0.06 -0.04 2.03 1.95 3km5B1 PRO 1304 HG3 0.04 0.04 0.01 -0.04 2.03 2.08 3km5B1 PRO 1304 HD2 0.05 0.03 0.14 -0.04 3.68 3.86 3km5B1 PRO 1304 HD3 0.05 0.22 0.13 -0.04 3.65 4.00 3km5B1 ALA 1305 H 0.01 0.07 0.16 -0.55 8.40 8.10 3km5B1 ALA 1305 HA 0.00 0.08 0.49 -0.75 4.34 4.15 3km5B1 ALA 1305 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3km5B1 GLY 1306 H -0.01 0.14 0.18 -0.55 8.43 8.20 3km5B1 GLY 1306 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.79 3km5B1 GLY 1306 HA3 -0.02 0.12 0.61 -0.51 4.01 4.20 3km5B1 THR 1307 H -0.00 0.45 -0.28 -0.55 8.28 7.89 3km5B1 THR 1307 HA -0.01 -0.03 0.32 -0.75 4.39 3.92 3km5B1 THR 1307 HB 0.02 0.12 0.02 -0.04 4.32 4.43 3km5B1 THR 1307 HG23 0.05 -0.03 -0.32 -0.04 1.22 0.88 3km5B1 LYS 1308 H -0.07 0.56 0.44 -0.55 8.42 8.79 3km5B1 LYS 1308 HA -0.23 0.03 0.83 -0.75 4.32 4.20 3km5B1 LYS 1308 HB2 -0.18 0.16 -0.01 -0.04 1.87 1.79 3km5B1 LYS 1308 HB3 -0.25 -0.02 -0.07 -0.04 1.79 1.41 3km5B1 LYS 1308 HG2 -1.15 -0.07 -0.21 -0.04 1.46 -0.01 3km5B1 LYS 1308 HG3 -0.37 -0.08 0.03 -0.04 1.46 1.00 3km5B1 LYS 1308 HD2 -0.15 0.09 -0.10 -0.04 1.69 1.50 3km5B1 LYS 1308 HD3 -0.14 0.09 -0.24 -0.04 1.68 1.35 3km5B1 LYS 1308 HE2 -0.19 -0.08 -0.04 -0.04 2.99 2.64 3km5B1 LYS 1308 HE3 -0.17 -0.07 -0.00 -0.04 2.99 2.71 3km5B1 TYR 1309 H 0.01 0.44 0.30 -0.55 8.29 8.49 3km5B1 TYR 1309 HA -0.01 0.28 0.83 -0.75 4.56 4.91 3km5B1 TYR 1309 HB2 0.09 -0.10 -0.05 -0.04 3.06 2.96 3km5B1 TYR 1309 HB3 0.22 0.04 -0.13 -0.04 2.98 3.07 3km5B1 TYR 1309 HD2 -0.07 0.13 -0.36 -0.04 7.15 6.80 3km5B1 TYR 1309 HE2 -0.05 0.06 -0.17 -0.04 6.85 6.65 3km5B1 VAL 1310 H 0.19 0.22 0.14 -0.55 8.24 8.25 3km5B1 VAL 1310 HA 0.23 0.32 1.06 -0.75 4.13 5.00 3km5B1 VAL 1310 HB 0.40 -0.06 0.11 -0.04 2.12 2.53 3km5B1 VAL 1310 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 3km5B1 VAL 1310 HG23 0.25 0.01 -0.21 -0.04 0.95 0.96 3km5B1 ALA 1311 H 0.10 0.68 0.29 -0.55 8.40 8.92 3km5B1 ALA 1311 HA 0.12 0.42 1.22 -0.75 4.34 5.34 3km5B1 ALA 1311 HB3 -0.38 -0.04 -0.16 -0.04 1.41 0.79 3km5B1 PHE 1312 H 0.11 0.63 0.37 -0.55 8.34 8.89 3km5B1 PHE 1312 HA 0.02 0.32 1.04 -0.75 4.62 5.23 3km5B1 PHE 1312 HB2 -0.71 -0.06 0.13 -0.04 3.15 2.47 3km5B1 PHE 1312 HB3 -0.24 0.03 -0.04 -0.04 3.06 2.77 3km5B1 PHE 1312 HD2 -0.14 0.05 -0.11 -0.04 7.28 7.04 3km5B1 PHE 1312 HE2 -0.74 0.00 -0.16 -0.04 7.38 6.44 3km5B1 PHE 1312 HZ -0.35 -0.00 -0.18 -0.04 7.32 6.75 3km5B1 ARG 1313 H 0.25 0.65 0.29 -0.55 8.46 9.09 3km5B1 ARG 1313 HA 0.25 0.38 1.13 -0.75 4.34 5.34 3km5B1 ARG 1313 HB2 -0.44 -0.06 -0.25 -0.04 1.90 1.11 3km5B1 ARG 1313 HB3 -0.15 -0.03 0.03 -0.04 1.80 1.61 3km5B1 ARG 1313 HG2 -0.22 0.02 -0.47 -0.04 1.67 0.95 3km5B1 ARG 1313 HG3 -1.02 -0.02 -0.31 -0.04 1.67 0.28 3km5B1 ARG 1313 HD2 -0.91 -0.01 -0.20 -0.04 3.22 2.07 3km5B1 ARG 1313 HD3 -0.84 -0.01 -0.18 -0.04 3.22 2.15 3km5B1 HIS 1314 H 0.41 0.51 0.27 -0.55 8.41 9.06 3km5B1 HIS 1314 HA 0.21 0.31 0.82 -0.75 4.63 5.21 3km5B1 HIS 1314 HB2 -0.20 -0.01 -0.02 -0.04 3.26 2.99 3km5B1 HIS 1314 HB3 -0.26 -0.14 0.14 -0.04 3.20 2.90 3km5B1 HIS 1314 HD2 0.04 0.46 -0.18 -0.04 6.97 7.24 3km5B1 HIS 1314 HE1 -0.11 -0.16 -0.69 -0.04 7.75 6.75 3km5B1 TYR 1315 H 0.25 0.64 0.19 -0.55 8.29 8.82 3km5B1 TYR 1315 HA -0.07 0.44 0.71 -0.75 4.56 4.88 3km5B1 TYR 1315 HB2 0.01 -0.04 0.12 -0.04 3.06 3.11 3km5B1 TYR 1315 HB3 -0.03 -0.09 -0.50 -0.04 2.98 2.32 3km5B1 TYR 1315 HD2 0.05 0.03 -0.19 -0.04 7.15 7.00 3km5B1 TYR 1315 HE2 0.03 -0.01 -0.16 -0.04 6.85 6.67 3km5B1 ASN 1316 H 0.08 0.21 0.18 -0.55 8.53 8.44 3km5B1 ASN 1316 HA -0.06 0.02 0.34 -0.75 4.76 4.31 3km5B1 ASN 1316 HB2 -0.21 -0.06 -0.06 -0.04 2.88 2.50 3km5B1 ASN 1316 HB3 -0.54 0.09 0.07 -0.04 2.79 2.37 3km5B1 ASN 1316 HD21 -0.13 -0.01 0.02 -0.04 7.03 6.86 3km5B1 ASN 1316 HD22 -0.31 -0.00 0.02 -0.04 7.74 7.40 3km5B1 CYS 1317 H -0.08 0.29 -0.09 -0.55 8.50 8.07 3km5B1 CYS 1317 HA -0.05 0.10 0.43 -0.75 4.58 4.31 3km5B1 CYS 1317 HB2 0.02 -0.01 0.14 -0.04 2.97 3.09 3km5B1 CYS 1317 HB3 0.00 0.17 0.07 -0.04 2.97 3.17 3km5B1 SER 1318 H 0.00 0.30 0.13 -0.55 8.46 8.35 3km5B1 SER 1318 HA -0.00 0.18 0.82 -0.75 4.49 4.73 3km5B1 SER 1318 HB2 -0.02 0.04 -0.19 -0.04 3.95 3.74 3km5B1 SER 1318 HB3 0.00 -0.06 -0.08 -0.04 3.93 3.75 3km5B1 ASP 1319 H 0.08 0.54 0.28 -0.55 8.40 8.76 3km5B1 ASP 1319 HA 0.17 0.04 0.30 -0.75 4.63 4.39 3km5B1 ASP 1319 HB2 0.07 -0.07 -0.24 -0.04 2.71 2.43 3km5B1 ASP 1319 HB3 0.05 0.15 0.10 -0.04 2.70 2.95 3km5B1 LEU 1320 H 0.07 -0.06 -0.46 -0.55 8.37 7.37 3km5B1 LEU 1320 HA 0.09 0.19 0.68 -0.75 4.35 4.55 3km5B1 LEU 1320 HB2 0.07 -0.08 -0.14 -0.04 1.64 1.44 3km5B1 LEU 1320 HB3 0.05 0.22 -0.07 -0.04 1.64 1.80 3km5B1 LEU 1320 HG 0.05 -0.12 -0.31 -0.04 1.64 1.23 3km5B1 LEU 1320 HD13 0.10 0.02 -0.08 -0.04 0.93 0.93 3km5B1 LEU 1320 HD23 0.05 0.03 -0.28 -0.04 0.89 0.65 3km5B1 ASN 1321 H -0.03 0.13 -0.01 -0.55 8.53 8.08 3km5B1 ASN 1321 HA 0.14 0.11 0.52 -0.75 4.76 4.78 3km5B1 ASN 1321 HB2 -0.24 0.12 -0.12 -0.04 2.88 2.60 3km5B1 ASN 1321 HB3 -0.37 -0.11 0.20 -0.04 2.79 2.47 3km5B1 ASN 1321 HD21 0.51 0.50 0.20 -0.04 7.03 8.21 3km5B1 ASN 1321 HD22 0.48 -0.05 0.19 -0.04 7.74 8.33 3km5B1 TYR 1322 H -0.46 0.26 0.31 -0.55 8.29 7.84 3km5B1 TYR 1322 HA -0.26 0.17 1.01 -0.75 4.56 4.72 3km5B1 TYR 1322 HB2 -0.60 0.08 -0.05 -0.04 3.06 2.45 3km5B1 TYR 1322 HB3 -0.63 0.06 -0.19 -0.04 2.98 2.18 3km5B1 TYR 1322 HD2 -0.07 0.09 -0.33 -0.04 7.15 6.80 3km5B1 TYR 1322 HE2 -0.15 0.03 -0.30 -0.04 6.85 6.39 3km5B1 ILE 1323 H -0.41 0.58 0.37 -0.55 8.25 8.24 3km5B1 ILE 1323 HA -0.05 0.29 0.76 -0.75 4.18 4.42 3km5B1 ILE 1323 HB -0.32 0.10 0.12 -0.04 1.89 1.75 3km5B1 ILE 1323 HG12 -0.42 -0.02 -0.09 -0.04 1.49 0.92 3km5B1 ILE 1323 HG13 -0.11 -0.03 -0.25 -0.04 1.21 0.79 3km5B1 ILE 1323 HG23 -0.81 -0.03 -0.01 -0.04 0.93 0.04 3km5B1 ILE 1323 HD13 -0.20 0.04 0.05 -0.04 0.88 0.73 3km5B1 LEU 1324 H 0.06 0.62 0.36 -0.55 8.37 8.86 3km5B1 LEU 1324 HA 0.05 0.30 1.15 -0.75 4.35 5.10 3km5B1 LEU 1324 HB2 -0.09 -0.09 0.02 -0.04 1.64 1.44 3km5B1 LEU 1324 HB3 0.22 0.03 0.05 -0.04 1.64 1.89 3km5B1 LEU 1324 HG 0.03 0.03 -0.20 -0.04 1.64 1.46 3km5B1 LEU 1324 HD13 -0.10 -0.00 -0.17 -0.04 0.93 0.62 3km5B1 LEU 1324 HD23 -0.23 0.01 -0.22 -0.04 0.89 0.41 3km5B1 LEU 1325 H 0.06 0.58 0.38 -0.55 8.37 8.84 3km5B1 LEU 1325 HA 0.29 0.38 1.07 -0.75 4.35 5.34 3km5B1 LEU 1325 HB2 -0.33 -0.11 -0.01 -0.04 1.64 1.15 3km5B1 LEU 1325 HB3 -0.24 0.02 0.04 -0.04 1.64 1.41 3km5B1 LEU 1325 HG -0.05 -0.04 -0.35 -0.04 1.64 1.15 3km5B1 LEU 1325 HD13 -1.24 -0.01 -0.13 -0.04 0.93 -0.50 3km5B1 LEU 1325 HD23 -0.21 0.05 -0.11 -0.04 0.89 0.57 3km5B1 ASP 1326 H 0.23 0.64 0.36 -0.55 8.40 9.08 3km5B1 ASP 1326 HA 0.30 0.04 0.58 -0.75 4.63 4.79 3km5B1 ASP 1326 HB2 -0.21 0.03 -0.16 -0.04 2.71 2.32 3km5B1 ASP 1326 HB3 -0.49 -0.01 -0.01 -0.04 2.70 2.14 3km5B1 ASP 1327 H 0.05 0.17 0.25 -0.55 8.40 8.31 3km5B1 ASP 1327 HA 0.01 0.06 0.28 -0.75 4.63 4.22 3km5B1 ASP 1327 HB2 0.06 0.06 -0.23 -0.04 2.71 2.57 3km5B1 ASP 1327 HB3 0.10 0.02 0.06 -0.04 2.70 2.85 3km5B1 ILE 1328 H -0.04 0.36 0.14 -0.55 8.25 8.17 3km5B1 ILE 1328 HA 0.03 0.28 0.68 -0.75 4.18 4.41 3km5B1 ILE 1328 HB 0.08 -0.12 0.17 -0.04 1.89 1.98 3km5B1 ILE 1328 HG12 -0.10 0.06 -0.12 -0.04 1.49 1.28 3km5B1 ILE 1328 HG13 0.03 -0.10 -0.24 -0.04 1.21 0.85 3km5B1 ILE 1328 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.66 3km5B1 ILE 1328 HD13 -0.38 -0.01 -0.12 -0.04 0.88 0.34 3km5B1 GLN 1329 H -0.12 0.92 0.51 -0.55 8.47 9.24 3km5B1 GLN 1329 HA -0.17 0.24 1.16 -0.75 4.36 4.83 3km5B1 GLN 1329 HB2 -0.02 -0.03 -0.05 -0.04 2.15 2.00 3km5B1 GLN 1329 HB3 -0.07 -0.03 0.18 -0.04 2.02 2.05 3km5B1 GLN 1329 HG2 -0.06 0.01 -0.42 -0.04 2.40 1.88 3km5B1 GLN 1329 HG3 -0.04 0.02 -0.20 -0.04 2.39 2.13 3km5B1 GLN 1329 HE21 -0.01 -0.00 -0.08 -0.04 6.97 6.84 3km5B1 GLN 1329 HE22 -0.04 -0.05 -0.09 -0.04 7.69 7.47 3km5B1 PHE 1330 H -0.28 0.46 0.35 -0.55 8.34 8.32 3km5B1 PHE 1330 HA -0.09 0.24 1.05 -0.75 4.62 5.07 3km5B1 PHE 1330 HB2 -0.67 -0.02 0.19 -0.04 3.15 2.61 3km5B1 PHE 1330 HB3 -0.13 0.06 0.01 -0.04 3.06 2.96 3km5B1 PHE 1330 HD2 -0.50 0.06 -0.02 -0.04 7.28 6.78 3km5B1 PHE 1330 HE2 0.09 -0.04 -0.07 -0.04 7.38 7.31 3km5B1 PHE 1330 HZ 0.23 -0.03 -0.06 -0.04 7.32 7.43 3km5B1 THR 1331 H 0.04 0.60 0.32 -0.55 8.28 8.68 3km5B1 THR 1331 HA 0.04 0.09 0.80 -0.75 4.39 4.57 3km5B1 THR 1331 HB 0.02 -0.11 0.21 -0.04 4.32 4.40 3km5B1 THR 1331 HG23 0.02 0.02 -0.10 -0.04 1.22 1.12 3km5B1 MET 1332 H 0.06 0.18 0.02 -0.55 8.47 8.18 3km5B1 MET 1332 HA 0.06 0.23 0.22 -0.75 4.52 4.28 3km5B1 MET 1332 HB2 0.07 0.02 -0.15 -0.04 2.15 2.05 3km5B1 MET 1332 HB3 0.05 0.07 -0.13 -0.04 2.03 1.98 3km5B1 MET 1332 HG2 0.14 -0.06 -0.37 -0.04 2.63 2.30 3km5B1 MET 1332 HG3 0.17 0.24 -0.33 -0.04 2.56 2.60 3km5B1 MET 1332 HE3 0.03 0.00 -0.24 -0.04 2.10 1.85