============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 57 rings ring int. center anis. iso. TRP 4 1.040 -22.288 -18.342 30.650 -99.200 -91.000 TRP6 4 1.020 -22.780 -20.589 31.182 -99.200 -91.000 TYR 9 0.840 -19.892 -24.833 20.539 -99.200 -91.000 HIS 39 0.900 1.503 0.548 35.211 -99.200 -91.000 PHE 40 1.000 -1.941 -2.629 33.488 -99.200 -91.000 TYR 46 0.840 -5.772 -7.877 44.339 -99.200 -91.000 PHE 49 1.000 -3.494 -16.867 30.934 -99.200 -91.000 PHE 51 1.000 -8.310 -16.545 32.238 -99.200 -91.000 PHE 53 1.000 -11.711 -20.657 29.117 -99.200 -91.000 HIS 56 0.900 -26.107 -18.876 28.443 -99.200 -91.000 TYR 65 0.840 -10.158 -31.289 19.029 -99.200 -91.000 HIS 71 0.900 -14.435 -20.887 13.973 -99.200 -91.000 TRP 72 1.040 -5.099 -24.754 13.434 -99.200 -91.000 TRP6 72 1.020 -4.329 -26.243 11.778 -99.200 -91.000 HIS 77 0.900 -7.547 -19.418 14.414 -99.200 -91.000 PHE 78 1.000 -5.000 -22.773 17.110 -99.200 -91.000 PHE 137 1.000 -18.932 -21.221 34.378 -99.200 -91.000 TYR 156 0.840 -33.746 4.166 25.246 -99.200 -91.000 TYR 160 0.840 -41.786 -1.557 27.666 -99.200 -91.000 HIS 161 0.900 -35.109 -1.341 26.202 -99.200 -91.000 PHE 167 1.000 -33.945 -5.888 30.654 -99.200 -91.000 TYR 178 0.840 -40.887 -2.019 22.800 -99.200 -91.000 TYR 185 0.840 -27.223 -14.701 26.186 -99.200 -91.000 TYR 187 0.840 -32.885 -9.233 34.484 -99.200 -91.000 TYR 196 0.840 -22.646 -7.961 29.943 -99.200 -91.000 PHE 199 1.000 -13.838 -8.495 21.843 -99.200 -91.000 HIS 221 0.900 -22.545 -1.962 33.749 -99.200 -91.000 PHE 241 1.000 -3.221 12.191 10.352 -99.200 -91.000 TYR 243 0.840 -0.946 14.054 19.429 -99.200 -91.000 TRP 251 1.040 -9.137 7.536 8.291 -99.200 -91.000 TRP6 251 1.020 -7.704 8.495 9.892 -99.200 -91.000 TYR 254 0.840 -14.294 -1.635 0.543 -99.200 -91.000 TYR 260 0.840 -19.876 -19.421 11.138 -99.200 -91.000 TYR 288 0.840 -10.646 18.495 12.335 -99.200 -91.000 TYR 291 0.840 -17.634 12.531 2.151 -99.200 -91.000 TYR 298 0.840 -19.498 -13.195 1.809 -99.200 -91.000 PHE 299 1.000 -12.081 -10.415 -1.460 -99.200 -91.000 PHE 309 1.000 -6.986 -2.988 0.657 -99.200 -91.000 PHE 311 1.000 -6.559 9.144 0.382 -99.200 -91.000 HIS 313 0.900 -6.364 14.508 -0.176 -99.200 -91.000 PHE 314 1.000 -1.663 14.553 5.937 -99.200 -91.000 PHE 317 1.000 3.679 27.474 6.818 -99.200 -91.000 PHE 324 1.000 -0.248 7.591 6.807 -99.200 -91.000 TYR 325 0.840 -2.115 6.319 -0.501 -99.200 -91.000 PHE 326 1.000 -4.338 2.892 8.284 -99.200 -91.000 TRP 328 1.040 -5.450 -4.795 10.763 -99.200 -91.000 TRP6 328 1.020 -4.115 -4.501 12.684 -99.200 -91.000 PHE 346 1.000 -6.584 -5.156 32.860 -99.200 -91.000 PHE 349 1.000 -7.192 -4.145 40.206 -99.200 -91.000 PHE 364 1.000 -5.390 -0.214 25.634 -99.200 -91.000 PHE 365 1.000 -8.498 -4.003 27.770 -99.200 -91.000 PHE 366 1.000 -14.657 -3.275 25.896 -99.200 -91.000 HIS 378 0.900 0.351 7.809 25.463 -99.200 -91.000 PHE 381 1.000 -0.575 1.307 27.748 -99.200 -91.000 TRP 387 1.040 -9.898 1.272 37.171 -99.200 -91.000 TRP6 387 1.020 -9.309 -0.920 36.538 -99.200 -91.000 TYR 388 0.840 -3.067 -3.042 38.667 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u1iD1 MET 1201 HA -0.07 -0.15 0.28 -0.75 4.52 3.83 1u1iD1 MET 1201 HB2 0.02 0.14 0.11 -0.04 2.15 2.38 1u1iD1 MET 1201 HB3 -0.06 -0.02 0.12 -0.04 2.03 2.03 1u1iD1 MET 1201 HG2 -0.41 0.06 0.03 -0.04 2.63 2.27 1u1iD1 MET 1201 HG3 -0.05 -0.11 -0.18 -0.04 2.56 2.18 1u1iD1 MET 1201 HE3 0.16 0.03 -0.14 -0.04 2.10 2.11 1u1iD1 LYS 1202 H 0.00 0.55 0.25 -0.55 8.42 8.67 1u1iD1 LYS 1202 HA 0.02 0.15 1.02 -0.75 4.32 4.76 1u1iD1 LYS 1202 HB2 -0.10 -0.04 -0.07 -0.04 1.87 1.62 1u1iD1 LYS 1202 HB3 0.02 -0.10 -0.13 -0.04 1.79 1.54 1u1iD1 LYS 1202 HG2 -0.42 -0.02 -0.10 -0.04 1.46 0.87 1u1iD1 LYS 1202 HG3 -0.13 0.00 -0.09 -0.04 1.46 1.20 1u1iD1 LYS 1202 HD2 -0.20 -0.07 -0.12 -0.04 1.69 1.26 1u1iD1 LYS 1202 HD3 -0.41 0.03 -0.19 -0.04 1.68 1.06 1u1iD1 LYS 1202 HE2 -0.47 -0.08 -0.07 -0.04 2.99 2.33 1u1iD1 LYS 1202 HE3 -0.20 -0.09 -0.04 -0.04 2.99 2.61 1u1iD1 VAL 1203 H 0.34 0.60 0.31 -0.55 8.24 8.93 1u1iD1 VAL 1203 HA 0.29 0.27 0.97 -0.75 4.13 4.91 1u1iD1 VAL 1203 HB 0.21 -0.08 0.01 -0.04 2.12 2.22 1u1iD1 VAL 1203 HG13 0.14 -0.04 -0.22 -0.04 0.97 0.81 1u1iD1 VAL 1203 HG23 0.20 0.01 -0.24 -0.04 0.95 0.88 1u1iD1 TRP 1204 H 0.41 0.36 0.16 -0.55 7.97 8.35 1u1iD1 TRP 1204 HA -0.38 0.23 0.71 -0.75 4.62 4.42 1u1iD1 TRP 1204 HB2 -0.22 0.09 -0.06 -0.04 3.23 3.00 1u1iD1 TRP 1204 HB3 -0.01 -0.03 0.04 -0.04 3.23 3.19 1u1iD1 TRP 1204 HD1 -0.04 -0.07 -0.28 -0.04 7.22 6.78 1u1iD1 TRP 1204 HE1 -0.55 -0.12 -0.16 -0.04 10.20 9.33 1u1iD1 TRP 1204 HE3 -1.95 0.10 -0.19 -0.04 7.59 5.51 1u1iD1 TRP 1204 HZ2 -1.41 -0.05 -0.27 -0.04 7.44 5.67 1u1iD1 TRP 1204 HZ3 -0.27 0.14 -0.07 -0.04 7.13 6.89 1u1iD1 TRP 1204 HH2 -0.19 0.03 -0.13 -0.04 7.19 6.85 1u1iD1 LEU 1205 H -0.79 0.59 0.56 -0.55 8.37 8.18 1u1iD1 LEU 1205 HA -0.09 0.49 1.17 -0.75 4.35 5.17 1u1iD1 LEU 1205 HB2 -0.29 -0.02 0.08 -0.04 1.64 1.37 1u1iD1 LEU 1205 HB3 -0.20 -0.10 -0.20 -0.04 1.64 1.11 1u1iD1 LEU 1205 HG -0.03 0.13 -0.50 -0.04 1.64 1.19 1u1iD1 LEU 1205 HD13 -0.11 0.01 -0.06 -0.04 0.93 0.73 1u1iD1 LEU 1205 HD23 -0.13 -0.02 -0.13 -0.04 0.89 0.56 1u1iD1 VAL 1206 H -0.06 0.43 0.22 -0.55 8.24 8.27 1u1iD1 VAL 1206 HA -0.25 -0.03 0.79 -0.75 4.13 3.88 1u1iD1 VAL 1206 HB -0.16 -0.06 0.20 -0.04 2.12 2.07 1u1iD1 VAL 1206 HG13 -0.46 -0.03 -0.17 -0.04 0.97 0.27 1u1iD1 VAL 1206 HG23 -0.41 0.03 -0.01 -0.04 0.95 0.52 1u1iD1 GLY 1207 H -0.21 0.51 0.25 -0.55 8.43 8.43 1u1iD1 GLY 1207 HA2 -0.13 -0.13 0.40 -0.51 4.01 3.64 1u1iD1 GLY 1207 HA3 -0.10 0.16 0.77 -0.51 4.01 4.33 1u1iD1 ALA 1208 H -0.30 0.49 0.27 -0.55 8.40 8.31 1u1iD1 ALA 1208 HA -0.22 0.10 0.26 -0.75 4.34 3.72 1u1iD1 ALA 1208 HB3 -0.45 0.04 -0.05 -0.04 1.41 0.91 1u1iD1 TYR 1209 H -0.10 -0.07 -0.36 -0.55 8.29 7.21 1u1iD1 TYR 1209 HA -0.04 0.29 0.77 -0.75 4.56 4.84 1u1iD1 TYR 1209 HB2 -0.07 -0.12 0.03 -0.04 3.06 2.86 1u1iD1 TYR 1209 HB3 -0.03 -0.01 0.08 -0.04 2.98 2.98 1u1iD1 TYR 1209 HD2 -0.06 0.17 -0.24 -0.04 7.15 6.98 1u1iD1 TYR 1209 HE2 -0.04 -0.12 -0.08 -0.04 6.85 6.57 1u1iD1 GLY 1210 H -0.01 0.40 -0.24 -0.55 8.43 8.03 1u1iD1 GLY 1210 HA2 0.02 0.02 0.37 -0.51 4.01 3.91 1u1iD1 GLY 1210 HA3 -0.05 0.09 0.35 -0.51 4.01 3.90 1u1iD1 ILE 1211 H -0.21 0.10 0.17 -0.55 8.25 7.75 1u1iD1 ILE 1211 HA -0.44 0.22 0.50 -0.75 4.18 3.71 1u1iD1 ILE 1211 HB -1.02 0.04 0.13 -0.04 1.89 1.00 1u1iD1 ILE 1211 HG12 -0.39 -0.02 -0.03 -0.04 1.49 1.01 1u1iD1 ILE 1211 HG13 -0.26 0.06 0.11 -0.04 1.21 1.08 1u1iD1 ILE 1211 HG23 -0.16 -0.01 0.02 -0.04 0.93 0.73 1u1iD1 ILE 1211 HD13 -0.21 -0.00 0.04 -0.04 0.88 0.67 1u1iD1 VAL 1212 H -0.13 0.03 -0.17 -0.55 8.24 7.42 1u1iD1 VAL 1212 HA -0.14 0.20 0.60 -0.75 4.13 4.04 1u1iD1 VAL 1212 HB -0.15 0.01 0.01 -0.04 2.12 1.95 1u1iD1 VAL 1212 HG13 -0.35 0.04 -0.29 -0.04 0.97 0.33 1u1iD1 VAL 1212 HG23 -0.06 -0.01 -0.09 -0.04 0.95 0.75 1u1iD1 SER 1213 H -0.13 -0.00 -0.29 -0.55 8.46 7.49 1u1iD1 SER 1213 HA -0.21 0.14 0.38 -0.75 4.49 4.04 1u1iD1 SER 1213 HB2 -0.12 -0.03 0.03 -0.04 3.95 3.79 1u1iD1 SER 1213 HB3 -0.13 0.24 -0.11 -0.04 3.93 3.88 1u1iD1 THR 1214 H -0.06 0.45 -0.21 -0.55 8.28 7.91 1u1iD1 THR 1214 HA -0.10 0.15 0.53 -0.75 4.39 4.22 1u1iD1 THR 1214 HB 0.08 -0.06 0.01 -0.04 4.32 4.31 1u1iD1 THR 1214 HG23 0.05 0.02 0.01 -0.04 1.22 1.26 1u1iD1 THR 1215 H -0.04 0.34 -0.36 -0.55 8.28 7.68 1u1iD1 THR 1215 HA -0.02 0.01 0.36 -0.75 4.39 3.99 1u1iD1 THR 1215 HB -0.04 0.12 0.09 -0.04 4.32 4.45 1u1iD1 THR 1215 HG23 0.18 -0.03 0.00 -0.04 1.22 1.34 1u1iD1 ALA 1216 H -0.15 0.23 -0.61 -0.55 8.40 7.32 1u1iD1 ALA 1216 HA -0.09 0.12 0.75 -0.75 4.34 4.37 1u1iD1 ALA 1216 HB3 -0.20 0.02 0.09 -0.04 1.41 1.28 1u1iD1 MET 1217 H -0.29 0.37 -0.16 -0.55 8.47 7.85 1u1iD1 MET 1217 HA -0.60 0.06 0.40 -0.75 4.52 3.63 1u1iD1 MET 1217 HB2 -0.26 0.09 0.23 -0.04 2.15 2.16 1u1iD1 MET 1217 HB3 -0.35 -0.06 0.01 -0.04 2.03 1.59 1u1iD1 MET 1217 HG2 -1.83 -0.03 -0.01 -0.04 2.63 0.72 1u1iD1 MET 1217 HG3 -0.61 0.33 0.11 -0.04 2.56 2.36 1u1iD1 MET 1217 HE3 -0.18 -0.01 -0.07 -0.04 2.10 1.81 1u1iD1 VAL 1218 H -0.13 0.59 -0.01 -0.55 8.24 8.13 1u1iD1 VAL 1218 HA -0.07 0.07 0.51 -0.75 4.13 3.88 1u1iD1 VAL 1218 HB -0.32 0.00 0.04 -0.04 2.12 1.80 1u1iD1 VAL 1218 HG13 -0.70 -0.01 -0.21 -0.04 0.97 0.02 1u1iD1 VAL 1218 HG23 -0.05 0.13 -0.10 -0.04 0.95 0.89 1u1iD1 GLY 1219 H -0.09 0.32 -0.37 -0.55 8.43 7.75 1u1iD1 GLY 1219 HA2 -0.02 0.03 0.38 -0.51 4.01 3.89 1u1iD1 GLY 1219 HA3 0.02 0.13 0.23 -0.51 4.01 3.87 1u1iD1 ALA 1220 H 0.09 0.49 -0.20 -0.55 8.40 8.24 1u1iD1 ALA 1220 HA 0.52 0.03 0.30 -0.75 4.34 4.44 1u1iD1 ALA 1220 HB3 0.27 0.04 0.04 -0.04 1.41 1.72 1u1iD1 ARG 1221 H 0.15 0.28 -0.37 -0.55 8.46 7.96 1u1iD1 ARG 1221 HA 0.15 0.12 0.53 -0.75 4.34 4.39 1u1iD1 ARG 1221 HB2 0.08 0.09 0.11 -0.04 1.90 2.14 1u1iD1 ARG 1221 HB3 0.08 -0.00 -0.03 -0.04 1.80 1.80 1u1iD1 ARG 1221 HG2 0.11 -0.02 0.04 -0.04 1.67 1.76 1u1iD1 ARG 1221 HG3 0.18 0.01 -0.00 -0.04 1.67 1.82 1u1iD1 ARG 1221 HD2 0.12 0.46 0.14 -0.04 3.22 3.90 1u1iD1 ARG 1221 HD3 0.09 -0.09 0.08 -0.04 3.22 3.26 1u1iD1 ALA 1222 H 0.07 0.38 -0.13 -0.55 8.40 8.18 1u1iD1 ALA 1222 HA 0.05 0.01 0.25 -0.75 4.34 3.90 1u1iD1 ALA 1222 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1u1iD1 ILE 1223 H 0.16 0.45 -0.50 -0.55 8.25 7.80 1u1iD1 ILE 1223 HA 0.04 0.13 0.71 -0.75 4.18 4.31 1u1iD1 ILE 1223 HB 0.25 0.08 0.07 -0.04 1.89 2.25 1u1iD1 ILE 1223 HG12 0.00 0.05 -0.13 -0.04 1.49 1.37 1u1iD1 ILE 1223 HG13 0.08 0.08 -0.08 -0.04 1.21 1.25 1u1iD1 ILE 1223 HG23 -0.20 0.00 -0.13 -0.04 0.93 0.56 1u1iD1 ILE 1223 HD13 -0.19 -0.05 -0.04 -0.04 0.88 0.56 1u1iD1 GLU 1224 H 0.27 0.41 0.04 -0.55 8.60 8.77 1u1iD1 GLU 1224 HA 0.17 0.07 0.49 -0.75 4.29 4.26 1u1iD1 GLU 1224 HB2 0.18 0.04 0.29 -0.04 2.09 2.56 1u1iD1 GLU 1224 HB3 0.10 -0.04 0.09 -0.04 1.99 2.10 1u1iD1 GLU 1224 HG2 0.19 0.06 0.18 -0.04 2.34 2.73 1u1iD1 GLU 1224 HG3 0.42 -0.01 0.12 -0.04 2.34 2.83 1u1iD1 ARG 1225 H 0.10 0.43 -0.40 -0.55 8.46 8.03 1u1iD1 ARG 1225 HA 0.05 0.06 0.54 -0.75 4.34 4.23 1u1iD1 ARG 1225 HB2 0.06 0.13 0.04 -0.04 1.90 2.09 1u1iD1 ARG 1225 HB3 0.04 -0.08 -0.09 -0.04 1.80 1.63 1u1iD1 ARG 1225 HG2 0.04 -0.03 0.03 -0.04 1.67 1.66 1u1iD1 ARG 1225 HG3 0.06 -0.01 -0.04 -0.04 1.67 1.64 1u1iD1 ARG 1225 HD2 0.04 -0.08 -0.22 -0.04 3.22 2.93 1u1iD1 ARG 1225 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 1u1iD1 GLY 1226 H 0.06 0.28 -0.50 -0.55 8.43 7.72 1u1iD1 GLY 1226 HA2 0.03 0.09 0.34 -0.51 4.01 3.95 1u1iD1 GLY 1226 HA3 0.03 0.06 0.54 -0.51 4.01 4.13 1u1iD1 ILE 1227 H 0.04 0.64 0.07 -0.55 8.25 8.45 1u1iD1 ILE 1227 HA 0.02 0.21 1.02 -0.75 4.18 4.68 1u1iD1 ILE 1227 HB 0.03 -0.12 0.23 -0.04 1.89 1.99 1u1iD1 ILE 1227 HG12 0.03 0.03 -0.09 -0.04 1.49 1.42 1u1iD1 ILE 1227 HG13 0.04 0.35 0.16 -0.04 1.21 1.72 1u1iD1 ILE 1227 HG23 0.02 0.00 -0.07 -0.04 0.93 0.84 1u1iD1 ILE 1227 HD13 0.03 -0.04 -0.01 -0.04 0.88 0.82 1u1iD1 ALA 1228 H 0.02 0.22 -0.22 -0.55 8.40 7.87 1u1iD1 ALA 1228 HA 0.03 0.03 0.50 -0.75 4.34 4.14 1u1iD1 ALA 1228 HB3 0.03 0.00 -0.19 -0.04 1.41 1.21 1u1iD1 PRO 1229 HA -0.01 0.10 0.40 -0.51 4.44 4.43 1u1iD1 PRO 1229 HB2 0.01 -0.07 0.01 -0.04 2.28 2.19 1u1iD1 PRO 1229 HB3 0.01 0.06 0.11 -0.04 2.02 2.15 1u1iD1 PRO 1229 HG2 0.02 -0.00 0.04 -0.04 2.03 2.05 1u1iD1 PRO 1229 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1u1iD1 PRO 1229 HD2 0.03 0.11 0.23 -0.04 3.68 4.01 1u1iD1 PRO 1229 HD3 0.02 0.15 0.11 -0.04 3.65 3.89 1u1iD1 LYS 1230 H -0.02 0.14 0.06 -0.55 8.42 8.04 1u1iD1 LYS 1230 HA -0.08 0.28 0.90 -0.75 4.32 4.67 1u1iD1 LYS 1230 HB2 -0.05 -0.01 0.15 -0.04 1.87 1.92 1u1iD1 LYS 1230 HB3 -0.07 -0.04 0.20 -0.04 1.79 1.84 1u1iD1 LYS 1230 HG2 -0.32 0.00 0.00 -0.04 1.46 1.11 1u1iD1 LYS 1230 HG3 -0.14 0.07 -0.13 -0.04 1.46 1.22 1u1iD1 LYS 1230 HD2 -0.08 -0.02 0.03 -0.04 1.69 1.59 1u1iD1 LYS 1230 HD3 -0.19 0.00 0.00 -0.04 1.68 1.45 1u1iD1 LYS 1230 HE2 -0.09 0.05 -0.03 -0.04 2.99 2.89 1u1iD1 LYS 1230 HE3 -0.05 -0.02 0.00 -0.04 2.99 2.88 1u1iD1 ILE 1231 H 0.00 0.19 -0.48 -0.55 8.25 7.41 1u1iD1 ILE 1231 HA 0.02 0.09 0.56 -0.75 4.18 4.09 1u1iD1 ILE 1231 HB 0.03 0.04 -0.07 -0.04 1.89 1.85 1u1iD1 ILE 1231 HG12 0.01 -0.10 -0.06 -0.04 1.49 1.30 1u1iD1 ILE 1231 HG13 0.02 0.06 -0.03 -0.04 1.21 1.22 1u1iD1 ILE 1231 HG23 0.02 0.00 -0.00 -0.04 0.93 0.92 1u1iD1 ILE 1231 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 1u1iD1 GLY 1232 H 0.05 0.16 0.11 -0.55 8.43 8.21 1u1iD1 GLY 1232 HA2 0.08 0.02 0.28 -0.51 4.01 3.88 1u1iD1 GLY 1232 HA3 0.07 0.15 0.42 -0.51 4.01 4.15 1u1iD1 LEU 1233 H 0.08 0.24 -0.40 -0.55 8.37 7.73 1u1iD1 LEU 1233 HA 0.17 0.14 0.60 -0.75 4.35 4.51 1u1iD1 LEU 1233 HB2 0.05 0.13 0.06 -0.04 1.64 1.83 1u1iD1 LEU 1233 HB3 0.11 -0.06 -0.04 -0.04 1.64 1.61 1u1iD1 LEU 1233 HG 0.04 0.07 -0.32 -0.04 1.64 1.38 1u1iD1 LEU 1233 HD13 -0.23 0.01 -0.06 -0.04 0.93 0.61 1u1iD1 LEU 1233 HD23 0.20 0.01 -0.07 -0.04 0.89 0.99 1u1iD1 VAL 1234 H 0.29 0.30 0.12 -0.55 8.24 8.39 1u1iD1 VAL 1234 HA 0.30 0.06 0.24 -0.75 4.13 3.98 1u1iD1 VAL 1234 HB 0.57 -0.04 0.06 -0.04 2.12 2.66 1u1iD1 VAL 1234 HG13 0.44 0.02 -0.10 -0.04 0.97 1.29 1u1iD1 VAL 1234 HG23 0.31 0.04 0.01 -0.04 0.95 1.27 1u1iD1 SER 1235 H 0.38 0.06 -0.19 -0.55 8.46 8.16 1u1iD1 SER 1235 HA 0.25 0.13 0.47 -0.75 4.49 4.59 1u1iD1 SER 1235 HB2 -0.05 0.08 -0.00 -0.04 3.95 3.94 1u1iD1 SER 1235 HB3 -0.40 0.05 0.04 -0.04 3.93 3.58 1u1iD1 GLU 1236 H 0.19 0.41 -0.62 -0.55 8.60 8.03 1u1iD1 GLU 1236 HA 0.06 0.11 0.56 -0.75 4.29 4.28 1u1iD1 GLU 1236 HB2 0.07 0.12 0.13 -0.04 2.09 2.38 1u1iD1 GLU 1236 HB3 0.04 -0.04 0.04 -0.04 1.99 1.99 1u1iD1 GLU 1236 HG2 -0.04 -0.08 -0.04 -0.04 2.34 2.14 1u1iD1 GLU 1236 HG3 -0.06 -0.02 0.05 -0.04 2.34 2.26 1u1iD1 LEU 1237 H 0.23 0.34 -0.30 -0.55 8.37 8.10 1u1iD1 LEU 1237 HA 0.08 0.06 0.47 -0.75 4.35 4.20 1u1iD1 LEU 1237 HB2 0.23 0.18 0.15 -0.04 1.64 2.15 1u1iD1 LEU 1237 HB3 0.07 -0.14 0.03 -0.04 1.64 1.56 1u1iD1 LEU 1237 HG 0.16 -0.00 -0.01 -0.04 1.64 1.75 1u1iD1 LEU 1237 HD13 0.28 0.00 0.03 -0.04 0.93 1.20 1u1iD1 LEU 1237 HD23 0.07 -0.01 0.02 -0.04 0.89 0.93 1u1iD1 PRO 1238 HA -0.01 0.09 0.31 -0.51 4.44 4.32 1u1iD1 PRO 1238 HB2 -0.00 -0.00 -0.00 -0.04 2.28 2.23 1u1iD1 PRO 1238 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 1u1iD1 PRO 1238 HG2 0.01 0.00 0.08 -0.04 2.03 2.08 1u1iD1 PRO 1238 HG3 0.01 0.06 0.10 -0.04 2.03 2.15 1u1iD1 PRO 1238 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 1u1iD1 PRO 1238 HD3 0.03 0.20 0.23 -0.04 3.65 4.07 1u1iD1 HIS 1239 H -0.07 0.02 -0.45 -0.55 8.41 7.36 1u1iD1 HIS 1239 HA -0.19 0.04 0.28 -0.75 4.63 4.01 1u1iD1 HIS 1239 HB2 -0.32 -0.05 0.06 -0.04 3.26 2.90 1u1iD1 HIS 1239 HB3 -0.92 -0.02 0.04 -0.04 3.20 2.26 1u1iD1 HIS 1239 HD2 -1.30 -0.03 -0.07 -0.04 6.97 5.53 1u1iD1 HIS 1239 HE1 -0.04 -0.03 0.02 -0.04 7.75 7.66 1u1iD1 PHE 1240 H -0.37 0.20 -0.22 -0.55 8.34 7.40 1u1iD1 PHE 1240 HA -0.79 0.12 0.34 -0.75 4.62 3.54 1u1iD1 PHE 1240 HB2 -0.20 0.18 0.09 -0.04 3.15 3.18 1u1iD1 PHE 1240 HB3 -0.66 -0.04 0.14 -0.04 3.06 2.46 1u1iD1 PHE 1240 HD2 -0.47 0.13 -0.03 -0.04 7.28 6.87 1u1iD1 PHE 1240 HE2 0.19 0.03 -0.10 -0.04 7.38 7.45 1u1iD1 PHE 1240 HZ -0.08 -0.04 -0.21 -0.04 7.32 6.95 1u1iD1 GLU 1241 H -0.15 0.54 -0.55 -0.55 8.60 7.90 1u1iD1 GLU 1241 HA -0.03 -0.05 0.39 -0.75 4.29 3.86 1u1iD1 GLU 1241 HB2 -0.06 0.24 0.15 -0.04 2.09 2.37 1u1iD1 GLU 1241 HB3 -0.02 -0.05 -0.02 -0.04 1.99 1.85 1u1iD1 GLU 1241 HG2 -0.02 -0.07 0.02 -0.04 2.34 2.23 1u1iD1 GLU 1241 HG3 -0.02 -0.07 0.05 -0.04 2.34 2.26 1u1iD1 GLY 1242 H -0.02 0.07 0.20 -0.55 8.43 8.14 1u1iD1 GLY 1242 HA2 -0.04 -0.04 0.31 -0.51 4.01 3.73 1u1iD1 GLY 1242 HA3 -0.02 0.18 0.59 -0.51 4.01 4.25 1u1iD1 ILE 1243 H -0.01 0.32 0.03 -0.55 8.25 8.04 1u1iD1 ILE 1243 HA 0.11 0.24 0.69 -0.75 4.18 4.47 1u1iD1 ILE 1243 HB -0.03 0.07 0.02 -0.04 1.89 1.91 1u1iD1 ILE 1243 HG12 -0.07 0.05 -0.05 -0.04 1.49 1.37 1u1iD1 ILE 1243 HG13 0.13 -0.05 0.16 -0.04 1.21 1.40 1u1iD1 ILE 1243 HG23 -0.12 0.07 0.08 -0.04 0.93 0.92 1u1iD1 ILE 1243 HD13 -0.48 0.01 -0.05 -0.04 0.88 0.32 1u1iD1 GLU 1244 H -0.03 0.03 -0.16 -0.55 8.60 7.89 1u1iD1 GLU 1244 HA -0.01 0.19 -0.03 -0.75 4.29 3.69 1u1iD1 GLU 1244 HB2 -0.01 0.02 0.11 -0.04 2.09 2.16 1u1iD1 GLU 1244 HB3 0.00 0.01 0.09 -0.04 1.99 2.05 1u1iD1 GLU 1244 HG2 -0.05 0.09 -0.29 -0.04 2.34 2.05 1u1iD1 GLU 1244 HG3 -0.02 0.03 -0.04 -0.04 2.34 2.27 1u1iD1 LYS 1245 H -0.18 0.26 -0.92 -0.55 8.42 7.03 1u1iD1 LYS 1245 HA -0.10 0.14 0.71 -0.75 4.32 4.31 1u1iD1 LYS 1245 HB2 -0.23 -0.01 0.12 -0.04 1.87 1.70 1u1iD1 LYS 1245 HB3 -0.17 -0.11 -0.01 -0.04 1.79 1.46 1u1iD1 LYS 1245 HG2 -0.45 0.47 0.05 -0.04 1.46 1.49 1u1iD1 LYS 1245 HG3 -1.30 0.04 -0.15 -0.04 1.46 0.00 1u1iD1 LYS 1245 HD2 -0.28 -0.03 0.02 -0.04 1.69 1.35 1u1iD1 LYS 1245 HD3 -0.18 -0.13 0.03 -0.04 1.68 1.36 1u1iD1 LYS 1245 HE2 -0.17 0.51 0.18 -0.04 2.99 3.46 1u1iD1 LYS 1245 HE3 -0.16 0.00 0.03 -0.04 2.99 2.83 1u1iD1 TYR 1246 H -0.01 0.19 -0.26 -0.55 8.29 7.66 1u1iD1 TYR 1246 HA 0.03 0.16 0.81 -0.75 4.56 4.80 1u1iD1 TYR 1246 HB2 0.17 0.05 0.19 -0.04 3.06 3.43 1u1iD1 TYR 1246 HB3 0.11 -0.03 0.00 -0.04 2.98 3.02 1u1iD1 TYR 1246 HD2 0.28 0.01 0.04 -0.04 7.15 7.44 1u1iD1 TYR 1246 HE2 0.07 0.02 -0.01 -0.04 6.85 6.89 1u1iD1 ALA 1247 H 0.15 0.66 0.23 -0.55 8.40 8.89 1u1iD1 ALA 1247 HA 0.02 0.28 0.88 -0.75 4.34 4.77 1u1iD1 ALA 1247 HB3 0.08 -0.02 0.11 -0.04 1.41 1.53 1u1iD1 PRO 1248 HA -0.00 -0.05 0.56 -0.51 4.44 4.45 1u1iD1 PRO 1248 HB2 -0.04 -0.01 -0.07 -0.04 2.28 2.13 1u1iD1 PRO 1248 HB3 -0.02 0.21 0.09 -0.04 2.02 2.26 1u1iD1 PRO 1248 HG2 -0.11 0.06 -0.02 -0.04 2.03 1.92 1u1iD1 PRO 1248 HG3 -0.04 0.05 -0.03 -0.04 2.03 1.96 1u1iD1 PRO 1248 HD2 -0.07 0.19 0.15 -0.04 3.68 3.90 1u1iD1 PRO 1248 HD3 -0.01 0.18 -0.34 -0.04 3.65 3.44 1u1iD1 PHE 1249 H 0.12 0.07 0.09 -0.55 8.34 8.07 1u1iD1 PHE 1249 HA -0.25 0.08 0.34 -0.75 4.62 4.04 1u1iD1 PHE 1249 HB2 0.03 -0.03 0.10 -0.04 3.15 3.21 1u1iD1 PHE 1249 HB3 0.00 0.01 0.21 -0.04 3.06 3.23 1u1iD1 PHE 1249 HD2 0.16 0.02 -0.03 -0.04 7.28 7.39 1u1iD1 PHE 1249 HE2 0.22 0.02 0.00 -0.04 7.38 7.58 1u1iD1 PHE 1249 HZ 0.18 -0.08 -0.10 -0.04 7.32 7.28 1u1iD1 SER 1250 H -0.82 0.62 0.26 -0.55 8.46 7.98 1u1iD1 SER 1250 HA -0.30 -0.01 0.63 -0.75 4.49 4.05 1u1iD1 SER 1250 HB2 -0.16 -0.08 -0.33 -0.04 3.95 3.33 1u1iD1 SER 1250 HB3 -0.21 0.11 0.03 -0.04 3.93 3.82 1u1iD1 PHE 1251 H -0.20 0.07 0.10 -0.55 8.34 7.76 1u1iD1 PHE 1251 HA -0.30 0.73 1.12 -0.75 4.62 5.42 1u1iD1 PHE 1251 HB2 -0.48 -0.13 -0.05 -0.04 3.15 2.45 1u1iD1 PHE 1251 HB3 -0.87 -0.03 -0.05 -0.04 3.06 2.06 1u1iD1 PHE 1251 HD2 -0.42 0.05 -0.15 -0.04 7.28 6.71 1u1iD1 PHE 1251 HE2 -0.74 -0.02 -0.13 -0.04 7.38 6.44 1u1iD1 PHE 1251 HZ -0.03 0.05 -0.08 -0.04 7.32 7.22 1u1iD1 GLU 1252 H -0.26 0.46 0.31 -0.55 8.60 8.57 1u1iD1 GLU 1252 HA -0.23 0.02 0.64 -0.75 4.29 3.97 1u1iD1 GLU 1252 HB2 -0.05 -0.02 0.05 -0.04 2.09 2.03 1u1iD1 GLU 1252 HB3 -0.01 -0.02 0.08 -0.04 1.99 1.99 1u1iD1 GLU 1252 HG2 -0.06 -0.04 -0.09 -0.04 2.34 2.10 1u1iD1 GLU 1252 HG3 -0.12 0.07 -0.75 -0.04 2.34 1.49 1u1iD1 PHE 1253 H 0.17 0.11 0.15 -0.55 8.34 8.22 1u1iD1 PHE 1253 HA 0.20 0.40 1.28 -0.75 4.62 5.75 1u1iD1 PHE 1253 HB2 -0.05 -0.07 -0.03 -0.04 3.15 2.96 1u1iD1 PHE 1253 HB3 -0.09 0.08 0.19 -0.04 3.06 3.21 1u1iD1 PHE 1253 HD2 -0.02 0.04 -0.05 -0.04 7.28 7.21 1u1iD1 PHE 1253 HE2 -0.16 0.02 -0.12 -0.04 7.38 7.09 1u1iD1 PHE 1253 HZ -0.09 -0.01 -0.10 -0.04 7.32 7.08 1u1iD1 GLY 1254 H -0.14 0.50 0.39 -0.55 8.43 8.63 1u1iD1 GLY 1254 HA2 -0.34 0.08 0.38 -0.51 4.01 3.62 1u1iD1 GLY 1254 HA3 -0.62 0.14 0.33 -0.51 4.01 3.35 1u1iD1 GLY 1255 H -1.40 0.38 0.23 -0.55 8.43 7.09 1u1iD1 GLY 1255 HA2 -3.43 -0.01 0.33 -0.51 4.01 0.39 1u1iD1 GLY 1255 HA3 -1.12 0.27 0.66 -0.51 4.01 3.31 1u1iD1 HIS 1256 H -0.56 0.13 0.13 -0.55 8.41 7.56 1u1iD1 HIS 1256 HA -0.09 0.49 0.86 -0.75 4.63 5.13 1u1iD1 HIS 1256 HB2 -0.17 -0.13 0.13 -0.04 3.26 3.04 1u1iD1 HIS 1256 HB3 0.11 -0.11 0.10 -0.04 3.20 3.26 1u1iD1 HIS 1256 HD2 0.32 0.14 -0.34 -0.04 6.97 7.06 1u1iD1 HIS 1256 HE1 0.23 0.11 -0.08 -0.04 7.75 7.97 1u1iD1 GLU 1257 H 0.03 0.52 0.37 -0.55 8.60 8.98 1u1iD1 GLU 1257 HA -0.12 -0.15 0.48 -0.75 4.29 3.74 1u1iD1 GLU 1257 HB2 -0.46 0.02 0.09 -0.04 2.09 1.70 1u1iD1 GLU 1257 HB3 -0.42 0.16 -0.20 -0.04 1.99 1.49 1u1iD1 GLU 1257 HG2 -0.80 0.19 -0.04 -0.04 2.34 1.64 1u1iD1 GLU 1257 HG3 -0.15 0.05 -0.25 -0.04 2.34 1.95 1u1iD1 ILE 1258 H -0.05 -0.02 0.14 -0.55 8.25 7.78 1u1iD1 ILE 1258 HA 0.01 0.26 0.87 -0.75 4.18 4.57 1u1iD1 ILE 1258 HB 0.02 0.12 0.03 -0.04 1.89 2.01 1u1iD1 ILE 1258 HG12 -0.01 -0.09 0.05 -0.04 1.49 1.40 1u1iD1 ILE 1258 HG13 -0.01 -0.02 0.01 -0.04 1.21 1.14 1u1iD1 ILE 1258 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.72 1u1iD1 ILE 1258 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 1u1iD1 ARG 1259 H -0.01 -0.11 0.08 -0.55 8.46 7.86 1u1iD1 ARG 1259 HA 0.04 0.17 0.65 -0.75 4.34 4.44 1u1iD1 ARG 1259 HB2 0.05 -0.12 0.13 -0.04 1.90 1.92 1u1iD1 ARG 1259 HB3 0.07 0.12 -0.07 -0.04 1.80 1.89 1u1iD1 ARG 1259 HG2 0.00 0.07 0.03 -0.04 1.67 1.73 1u1iD1 ARG 1259 HG3 -0.07 -0.12 0.02 -0.04 1.67 1.46 1u1iD1 ARG 1259 HD2 -0.02 0.11 -0.05 -0.04 3.22 3.22 1u1iD1 ARG 1259 HD3 -0.12 -0.03 -0.04 -0.04 3.22 2.99 1u1iD1 LEU 1260 H 0.06 0.25 0.13 -0.55 8.37 8.27 1u1iD1 LEU 1260 HA 0.14 0.08 0.55 -0.75 4.35 4.37 1u1iD1 LEU 1260 HB2 0.05 0.03 0.08 -0.04 1.64 1.76 1u1iD1 LEU 1260 HB3 0.06 -0.01 0.08 -0.04 1.64 1.72 1u1iD1 LEU 1260 HG 0.07 -0.01 -0.05 -0.04 1.64 1.61 1u1iD1 LEU 1260 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 1u1iD1 LEU 1260 HD23 0.08 0.04 -0.19 -0.04 0.89 0.78 1u1iD1 LEU 1261 H 0.43 0.28 0.18 -0.55 8.37 8.72 1u1iD1 LEU 1261 HA 0.01 0.12 0.64 -0.75 4.35 4.36 1u1iD1 LEU 1261 HB2 -0.60 0.04 -0.05 -0.04 1.64 0.99 1u1iD1 LEU 1261 HB3 -0.27 -0.09 -0.01 -0.04 1.64 1.24 1u1iD1 LEU 1261 HG 0.00 -0.01 -0.42 -0.04 1.64 1.17 1u1iD1 LEU 1261 HD13 -0.29 -0.02 -0.09 -0.04 0.93 0.49 1u1iD1 LEU 1261 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 1u1iD1 SER 1262 H -0.03 0.05 0.07 -0.55 8.46 8.00 1u1iD1 SER 1262 HA 0.04 0.10 0.35 -0.75 4.49 4.23 1u1iD1 SER 1262 HB2 0.02 -0.11 0.21 -0.04 3.95 4.02 1u1iD1 SER 1262 HB3 0.02 0.07 0.11 -0.04 3.93 4.09 1u1iD1 ASN 1263 H -0.00 -0.09 0.08 -0.55 8.53 7.97 1u1iD1 ASN 1263 HA 0.09 0.35 0.96 -0.75 4.76 5.41 1u1iD1 ASN 1263 HB2 0.07 0.16 0.28 -0.04 2.88 3.35 1u1iD1 ASN 1263 HB3 0.06 0.18 0.09 -0.04 2.79 3.08 1u1iD1 ASN 1263 HD21 0.07 -0.03 0.04 -0.04 7.03 7.07 1u1iD1 ASN 1263 HD22 0.04 0.08 0.03 -0.04 7.74 7.85 1u1iD1 ALA 1264 H 0.08 0.83 0.26 -0.55 8.40 9.02 1u1iD1 ALA 1264 HA 0.02 0.01 0.65 -0.75 4.34 4.27 1u1iD1 ALA 1264 HB3 0.07 0.06 0.16 -0.04 1.41 1.67 1u1iD1 TYR 1265 H 0.14 0.29 -0.47 -0.55 8.29 7.70 1u1iD1 TYR 1265 HA -0.00 0.12 0.42 -0.75 4.56 4.34 1u1iD1 TYR 1265 HB2 -0.00 0.17 0.01 -0.04 3.06 3.19 1u1iD1 TYR 1265 HB3 -0.02 -0.03 -0.05 -0.04 2.98 2.84 1u1iD1 TYR 1265 HD2 -0.02 0.03 -0.13 -0.04 7.15 6.99 1u1iD1 TYR 1265 HE2 -0.05 0.05 -0.20 -0.04 6.85 6.62 1u1iD1 GLU 1266 H 0.00 0.09 -0.39 -0.55 8.60 7.75 1u1iD1 GLU 1266 HA -0.23 0.08 0.27 -0.75 4.29 3.65 1u1iD1 GLU 1266 HB2 -0.15 0.11 -0.01 -0.04 2.09 2.00 1u1iD1 GLU 1266 HB3 -0.14 0.03 -0.07 -0.04 1.99 1.76 1u1iD1 GLU 1266 HG2 0.07 -0.00 0.00 -0.04 2.34 2.37 1u1iD1 GLU 1266 HG3 -0.02 -0.04 0.05 -0.04 2.34 2.30 1u1iD1 ALA 1267 H -0.30 0.29 -0.26 -0.55 8.40 7.58 1u1iD1 ALA 1267 HA -0.23 0.00 0.33 -0.75 4.34 3.69 1u1iD1 ALA 1267 HB3 -0.30 0.08 0.09 -0.04 1.41 1.23 1u1iD1 ALA 1268 H -0.04 0.43 -0.16 -0.55 8.40 8.09 1u1iD1 ALA 1268 HA 0.23 -0.07 0.31 -0.75 4.34 4.06 1u1iD1 ALA 1268 HB3 0.08 0.04 0.04 -0.04 1.41 1.54 1u1iD1 LYS 1269 H -0.27 0.67 -0.27 -0.55 8.42 7.99 1u1iD1 LYS 1269 HA -0.14 -0.05 0.42 -0.75 4.32 3.79 1u1iD1 LYS 1269 HB2 -0.74 -0.02 0.04 -0.04 1.87 1.10 1u1iD1 LYS 1269 HB3 -0.37 0.26 0.23 -0.04 1.79 1.87 1u1iD1 LYS 1269 HG2 -0.14 -0.01 -0.07 -0.04 1.46 1.20 1u1iD1 LYS 1269 HG3 -0.09 -0.06 -0.36 -0.04 1.46 0.91 1u1iD1 LYS 1269 HD2 -0.06 -0.03 -0.06 -0.04 1.69 1.50 1u1iD1 LYS 1269 HD3 -0.25 0.00 -0.05 -0.04 1.68 1.34 1u1iD1 LYS 1269 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.84 1u1iD1 LYS 1269 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 1u1iD1 GLU 1270 H -0.13 0.67 -0.03 -0.55 8.60 8.56 1u1iD1 GLU 1270 HA -0.06 -0.01 0.31 -0.75 4.29 3.79 1u1iD1 GLU 1270 HB2 -0.15 0.01 0.11 -0.04 2.09 2.02 1u1iD1 GLU 1270 HB3 -0.29 0.18 0.15 -0.04 1.99 1.99 1u1iD1 GLU 1270 HG2 -0.12 -0.05 0.03 -0.04 2.34 2.16 1u1iD1 GLU 1270 HG3 -0.08 -0.00 0.02 -0.04 2.34 2.24 1u1iD1 HIS 1271 H 0.12 0.44 -0.47 -0.55 8.41 7.95 1u1iD1 HIS 1271 HA 0.11 0.05 0.66 -0.75 4.63 4.70 1u1iD1 HIS 1271 HB2 0.23 0.19 0.13 -0.04 3.26 3.78 1u1iD1 HIS 1271 HB3 0.32 -0.13 0.04 -0.04 3.20 3.39 1u1iD1 HIS 1271 HD2 0.08 0.09 -0.26 -0.04 6.97 6.84 1u1iD1 HIS 1271 HE1 0.32 -0.11 -0.02 -0.04 7.75 7.91 1u1iD1 TRP 1272 H 0.28 0.72 0.14 -0.55 7.97 8.57 1u1iD1 TRP 1272 HA -0.37 -0.18 0.51 -0.75 4.62 3.83 1u1iD1 TRP 1272 HB2 -0.36 0.05 0.08 -0.04 3.23 2.96 1u1iD1 TRP 1272 HB3 -0.22 0.15 0.08 -0.04 3.23 3.20 1u1iD1 TRP 1272 HD1 -3.04 -0.03 -0.21 -0.04 7.22 3.90 1u1iD1 TRP 1272 HE1 -0.71 0.21 -1.16 -0.04 10.20 8.50 1u1iD1 TRP 1272 HE3 -0.15 0.09 -0.38 -0.04 7.59 7.10 1u1iD1 TRP 1272 HZ2 -0.15 -0.08 0.20 -0.04 7.44 7.36 1u1iD1 TRP 1272 HZ3 -0.09 0.05 -0.02 -0.04 7.13 7.03 1u1iD1 TRP 1272 HH2 -0.09 0.03 0.06 -0.04 7.19 7.16 1u1iD1 GLU 1273 H 0.13 0.30 -0.52 -0.55 8.60 7.97 1u1iD1 GLU 1273 HA 0.00 0.14 0.56 -0.75 4.29 4.24 1u1iD1 GLU 1273 HB2 0.07 0.10 0.01 -0.04 2.09 2.24 1u1iD1 GLU 1273 HB3 0.05 0.00 -0.00 -0.04 1.99 2.00 1u1iD1 GLU 1273 HG2 0.23 0.00 -0.01 -0.04 2.34 2.52 1u1iD1 GLU 1273 HG3 0.35 -0.04 -0.10 -0.04 2.34 2.51 1u1iD1 LEU 1274 H 0.01 0.14 -0.14 -0.55 8.37 7.83 1u1iD1 LEU 1274 HA -0.04 0.20 0.83 -0.75 4.35 4.58 1u1iD1 LEU 1274 HB2 0.05 -0.10 0.11 -0.04 1.64 1.65 1u1iD1 LEU 1274 HB3 -0.00 0.00 0.10 -0.04 1.64 1.70 1u1iD1 LEU 1274 HG 0.02 0.07 0.18 -0.04 1.64 1.88 1u1iD1 LEU 1274 HD13 0.11 -0.04 0.12 -0.04 0.93 1.08 1u1iD1 LEU 1274 HD23 -0.01 0.00 0.02 -0.04 0.89 0.85 1u1iD1 ASN 1275 H -0.03 0.38 0.13 -0.55 8.53 8.47 1u1iD1 ASN 1275 HA -0.06 0.18 0.63 -0.75 4.76 4.76 1u1iD1 ASN 1275 HB2 0.33 0.08 0.13 -0.04 2.88 3.38 1u1iD1 ASN 1275 HB3 0.13 -0.06 0.05 -0.04 2.79 2.87 1u1iD1 ASN 1275 HD21 0.13 -0.09 0.09 -0.04 7.03 7.11 1u1iD1 ASN 1275 HD22 0.19 0.30 0.22 -0.04 7.74 8.41 1u1iD1 ARG 1276 H -0.48 0.07 0.04 -0.55 8.46 7.54 1u1iD1 ARG 1276 HA -2.16 0.07 0.48 -0.75 4.34 1.98 1u1iD1 ARG 1276 HB2 -0.56 0.02 -0.53 -0.04 1.90 0.78 1u1iD1 ARG 1276 HB3 -0.67 -0.01 0.26 -0.04 1.80 1.34 1u1iD1 ARG 1276 HG2 -1.44 -0.09 0.10 -0.04 1.67 0.20 1u1iD1 ARG 1276 HG3 -2.58 0.23 0.17 -0.04 1.67 -0.56 1u1iD1 ARG 1276 HD2 -0.45 0.03 -0.17 -0.04 3.22 2.60 1u1iD1 ARG 1276 HD3 -0.42 -0.06 -0.01 -0.04 3.22 2.70 1u1iD1 HIS 1277 H -0.46 -0.05 -0.27 -0.55 8.41 7.07 1u1iD1 HIS 1277 HA -0.08 0.16 0.22 -0.75 4.63 4.18 1u1iD1 HIS 1277 HB2 0.14 0.03 0.04 -0.04 3.26 3.44 1u1iD1 HIS 1277 HB3 0.01 -0.07 0.01 -0.04 3.20 3.12 1u1iD1 HIS 1277 HD2 0.43 0.09 -0.17 -0.04 6.97 7.28 1u1iD1 HIS 1277 HE1 0.20 -0.07 -0.22 -0.04 7.75 7.61 1u1iD1 PHE 1278 H -0.52 0.05 -0.67 -0.55 8.34 6.65 1u1iD1 PHE 1278 HA 0.11 0.17 0.40 -0.75 4.62 4.55 1u1iD1 PHE 1278 HB2 0.14 -0.10 0.19 -0.04 3.15 3.34 1u1iD1 PHE 1278 HB3 0.14 0.16 -0.04 -0.04 3.06 3.27 1u1iD1 PHE 1278 HD2 0.05 -0.01 -0.18 -0.04 7.28 7.10 1u1iD1 PHE 1278 HE2 -0.06 -0.05 -0.13 -0.04 7.38 7.10 1u1iD1 PHE 1278 HZ 0.04 0.01 -0.14 -0.04 7.32 7.19 1u1iD1 ASP 1279 H 0.57 0.18 0.13 -0.55 8.40 8.74 1u1iD1 ASP 1279 HA 0.39 0.23 0.82 -0.75 4.63 5.33 1u1iD1 ASP 1279 HB2 0.20 0.01 0.16 -0.04 2.71 3.04 1u1iD1 ASP 1279 HB3 0.13 -0.06 0.09 -0.04 2.70 2.81 1u1iD1 ARG 1280 H 0.08 0.29 0.21 -0.55 8.46 8.49 1u1iD1 ARG 1280 HA -1.59 0.06 0.37 -0.75 4.34 2.43 1u1iD1 ARG 1280 HB2 -1.97 0.09 0.13 -0.04 1.90 0.11 1u1iD1 ARG 1280 HB3 -0.42 0.02 0.08 -0.04 1.80 1.44 1u1iD1 ARG 1280 HG2 -0.37 0.05 -0.06 -0.04 1.67 1.25 1u1iD1 ARG 1280 HG3 -0.56 -0.09 0.03 -0.04 1.67 1.01 1u1iD1 ARG 1280 HD2 -0.77 -0.03 -0.01 -0.04 3.22 2.37 1u1iD1 ARG 1280 HD3 -1.91 0.04 -0.00 -0.04 3.22 1.30 1u1iD1 GLU 1281 H -0.08 0.09 -0.20 -0.55 8.60 7.86 1u1iD1 GLU 1281 HA -0.06 0.09 0.35 -0.75 4.29 3.91 1u1iD1 GLU 1281 HB2 0.03 -0.06 0.03 -0.04 2.09 2.05 1u1iD1 GLU 1281 HB3 0.01 0.11 -0.04 -0.04 1.99 2.02 1u1iD1 GLU 1281 HG2 -0.02 0.02 0.04 -0.04 2.34 2.35 1u1iD1 GLU 1281 HG3 0.00 -0.05 0.05 -0.04 2.34 2.31 1u1iD1 ILE 1282 H 0.06 0.24 -0.41 -0.55 8.25 7.59 1u1iD1 ILE 1282 HA 0.04 0.13 0.51 -0.75 4.18 4.11 1u1iD1 ILE 1282 HB 0.33 0.11 0.11 -0.04 1.89 2.40 1u1iD1 ILE 1282 HG12 0.07 0.15 0.04 -0.04 1.49 1.72 1u1iD1 ILE 1282 HG13 0.13 -0.14 0.06 -0.04 1.21 1.23 1u1iD1 ILE 1282 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 1u1iD1 ILE 1282 HD13 0.17 -0.05 0.07 -0.04 0.88 1.03 1u1iD1 LEU 1283 H -0.02 0.26 -0.10 -0.55 8.37 7.97 1u1iD1 LEU 1283 HA 0.17 -0.00 0.30 -0.75 4.35 4.06 1u1iD1 LEU 1283 HB2 -0.56 -0.07 0.11 -0.04 1.64 1.08 1u1iD1 LEU 1283 HB3 -0.33 0.29 0.23 -0.04 1.64 1.78 1u1iD1 LEU 1283 HG 0.07 0.02 -0.20 -0.04 1.64 1.48 1u1iD1 LEU 1283 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.72 1u1iD1 LEU 1283 HD23 -0.46 -0.02 -0.02 -0.04 0.89 0.35 1u1iD1 GLU 1284 H -0.04 0.44 -0.30 -0.55 8.60 8.16 1u1iD1 GLU 1284 HA -0.03 0.05 0.54 -0.75 4.29 4.09 1u1iD1 GLU 1284 HB2 -0.05 0.10 -0.00 -0.04 2.09 2.10 1u1iD1 GLU 1284 HB3 -0.06 -0.02 0.08 -0.04 1.99 1.94 1u1iD1 GLU 1284 HG2 -0.11 0.23 -0.00 -0.04 2.34 2.42 1u1iD1 GLU 1284 HG3 -0.07 -0.01 -0.04 -0.04 2.34 2.18 1u1iD1 ALA 1285 H 0.00 0.31 -0.22 -0.55 8.40 7.95 1u1iD1 ALA 1285 HA -0.01 0.10 0.75 -0.75 4.34 4.42 1u1iD1 ALA 1285 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1u1iD1 VAL 1286 H 0.05 0.38 -0.36 -0.55 8.24 7.76 1u1iD1 VAL 1286 HA 0.04 0.13 0.71 -0.75 4.13 4.26 1u1iD1 VAL 1286 HB 0.06 0.16 0.05 -0.04 2.12 2.35 1u1iD1 VAL 1286 HG13 0.08 -0.04 -0.00 -0.04 0.97 0.96 1u1iD1 VAL 1286 HG23 0.02 0.03 0.01 -0.04 0.95 0.97 1u1iD1 LYS 1287 H -0.02 0.13 -0.68 -0.55 8.42 7.29 1u1iD1 LYS 1287 HA -0.30 0.01 0.32 -0.75 4.32 3.60 1u1iD1 LYS 1287 HB2 -0.16 0.69 0.23 -0.04 1.87 2.60 1u1iD1 LYS 1287 HB3 -0.21 -0.12 0.13 -0.04 1.79 1.55 1u1iD1 LYS 1287 HG2 -1.41 -0.04 0.04 -0.04 1.46 0.01 1u1iD1 LYS 1287 HG3 -0.37 -0.01 0.10 -0.04 1.46 1.15 1u1iD1 LYS 1287 HD2 -0.28 0.04 -0.02 -0.04 1.69 1.39 1u1iD1 LYS 1287 HD3 -0.56 -0.06 -0.12 -0.04 1.68 0.90 1u1iD1 LYS 1287 HE2 -0.51 -0.05 -0.05 -0.04 2.99 2.33 1u1iD1 LYS 1287 HE3 -0.31 0.00 -0.02 -0.04 2.99 2.63 1u1iD1 SER 1288 H -0.09 0.22 -0.06 -0.55 8.46 8.00 1u1iD1 SER 1288 HA -0.06 0.03 0.31 -0.75 4.49 4.01 1u1iD1 SER 1288 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 1u1iD1 SER 1288 HB3 -0.02 0.05 0.01 -0.04 3.93 3.93 1u1iD1 ASP 1289 H 0.02 0.13 -0.38 -0.55 8.40 7.62 1u1iD1 ASP 1289 HA 0.05 0.07 0.38 -0.75 4.63 4.38 1u1iD1 ASP 1289 HB2 0.07 0.04 0.18 -0.04 2.71 2.96 1u1iD1 ASP 1289 HB3 0.10 0.02 0.05 -0.04 2.70 2.82 1u1iD1 LEU 1290 H 0.08 0.55 0.07 -0.55 8.37 8.53 1u1iD1 LEU 1290 HA 0.08 0.02 0.33 -0.75 4.35 4.03 1u1iD1 LEU 1290 HB2 0.14 0.26 0.05 -0.04 1.64 2.05 1u1iD1 LEU 1290 HB3 0.15 -0.18 -0.53 -0.04 1.64 1.03 1u1iD1 LEU 1290 HG 0.03 0.05 -0.27 -0.04 1.64 1.41 1u1iD1 LEU 1290 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 1u1iD1 LEU 1290 HD23 0.02 0.01 -0.12 -0.04 0.89 0.76 1u1iD1 GLU 1291 H 0.05 0.68 -0.34 -0.55 8.60 8.45 1u1iD1 GLU 1291 HA 0.08 -0.25 0.51 -0.75 4.29 3.87 1u1iD1 GLU 1291 HB2 -0.01 0.37 0.11 -0.04 2.09 2.52 1u1iD1 GLU 1291 HB3 0.00 -0.05 0.00 -0.04 1.99 1.91 1u1iD1 GLU 1291 HG2 -0.14 0.31 -0.12 -0.04 2.34 2.35 1u1iD1 GLU 1291 HG3 -0.14 -0.06 -0.18 -0.04 2.34 1.93 1u1iD1 GLY 1292 H 0.05 0.61 -0.16 -0.55 8.43 8.39 1u1iD1 GLY 1292 HA2 0.05 -0.03 0.49 -0.51 4.01 4.01 1u1iD1 GLY 1292 HA3 0.06 0.06 0.39 -0.51 4.01 4.01 1u1iD1 ILE 1293 H 0.09 0.19 0.06 -0.55 8.25 8.04 1u1iD1 ILE 1293 HA 0.08 0.09 0.42 -0.75 4.18 4.02 1u1iD1 ILE 1293 HB 0.08 -0.11 0.14 -0.04 1.89 1.95 1u1iD1 ILE 1293 HG12 0.16 -0.01 -0.01 -0.04 1.49 1.60 1u1iD1 ILE 1293 HG13 0.27 -0.09 -0.03 -0.04 1.21 1.33 1u1iD1 ILE 1293 HG23 0.02 0.01 -0.33 -0.04 0.93 0.58 1u1iD1 ILE 1293 HD13 0.18 0.16 0.07 -0.04 0.88 1.24 1u1iD1 VAL 1294 H 0.04 0.21 0.33 -0.55 8.24 8.27 1u1iD1 VAL 1294 HA 0.08 0.08 1.01 -0.75 4.13 4.54 1u1iD1 VAL 1294 HB 0.05 -0.03 0.21 -0.04 2.12 2.31 1u1iD1 VAL 1294 HG13 0.05 0.08 0.01 -0.04 0.97 1.08 1u1iD1 VAL 1294 HG23 0.06 0.07 0.03 -0.04 0.95 1.07 1u1iD1 ALA 1295 H 0.01 0.12 0.08 -0.55 8.40 8.07 1u1iD1 ALA 1295 HA -0.34 0.08 0.55 -0.75 4.34 3.88 1u1iD1 ALA 1295 HB3 -0.49 -0.04 -0.09 -0.04 1.41 0.75 1u1iD1 ARG 1296 H -0.23 0.47 0.40 -0.55 8.46 8.55 1u1iD1 ARG 1296 HA 0.05 0.20 0.89 -0.75 4.34 4.72 1u1iD1 ARG 1296 HB2 0.32 -0.09 -0.04 -0.04 1.90 2.05 1u1iD1 ARG 1296 HB3 0.22 -0.00 0.10 -0.04 1.80 2.08 1u1iD1 ARG 1296 HG2 -0.03 0.01 -0.22 -0.04 1.67 1.39 1u1iD1 ARG 1296 HG3 0.49 -0.03 -0.05 -0.04 1.67 2.04 1u1iD1 ARG 1296 HD2 0.21 -0.02 0.00 -0.04 3.22 3.37 1u1iD1 ARG 1296 HD3 0.13 -0.04 0.06 -0.04 3.22 3.33 1u1iD1 LYS 1297 H 0.10 0.18 0.16 -0.55 8.42 8.30 1u1iD1 LYS 1297 HA 0.06 0.20 0.62 -0.75 4.32 4.45 1u1iD1 LYS 1297 HB2 0.08 0.01 0.21 -0.04 1.87 2.12 1u1iD1 LYS 1297 HB3 0.06 0.00 0.03 -0.04 1.79 1.85 1u1iD1 LYS 1297 HG2 0.04 0.02 0.12 -0.04 1.46 1.60 1u1iD1 LYS 1297 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 1u1iD1 LYS 1297 HD2 0.04 -0.01 0.05 -0.04 1.69 1.73 1u1iD1 LYS 1297 HD3 0.04 -0.05 0.04 -0.04 1.68 1.67 1u1iD1 LYS 1297 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 1u1iD1 LYS 1297 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 1u1iD1 GLY 1298 H 0.10 0.22 0.23 -0.55 8.43 8.43 1u1iD1 GLY 1298 HA2 0.02 0.24 0.77 -0.51 4.01 4.53 1u1iD1 GLY 1298 HA3 0.21 -0.10 0.35 -0.51 4.01 3.95 1u1iD1 THR 1299 H 0.13 0.17 0.13 -0.55 8.28 8.17 1u1iD1 THR 1299 HA 0.01 0.18 1.01 -0.75 4.39 4.84 1u1iD1 THR 1299 HB -0.12 0.06 -0.08 -0.04 4.32 4.14 1u1iD1 THR 1299 HG23 -0.30 -0.03 -0.06 -0.04 1.22 0.79 1u1iD1 ALA 1300 H 0.01 0.17 0.23 -0.55 8.40 8.27 1u1iD1 ALA 1300 HA 0.05 0.11 0.90 -0.75 4.34 4.64 1u1iD1 ALA 1300 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 1u1iD1 LEU 1301 H 0.02 0.15 0.19 -0.55 8.37 8.19 1u1iD1 LEU 1301 HA -0.01 0.23 0.89 -0.75 4.35 4.70 1u1iD1 LEU 1301 HB2 -0.02 -0.40 -0.11 -0.04 1.64 1.07 1u1iD1 LEU 1301 HB3 -0.03 0.37 -0.05 -0.04 1.64 1.90 1u1iD1 LEU 1301 HG -0.04 0.20 -0.55 -0.04 1.64 1.21 1u1iD1 LEU 1301 HD13 -0.09 -0.02 -0.32 -0.04 0.93 0.47 1u1iD1 LEU 1301 HD23 -0.06 0.03 -0.04 -0.04 0.89 0.79 1u1iD1 ASN 1302 H -0.03 0.18 0.16 -0.55 8.53 8.30 1u1iD1 ASN 1302 HA -0.02 -0.01 0.35 -0.75 4.76 4.33 1u1iD1 ASN 1302 HB2 -0.05 -0.05 0.20 -0.04 2.88 2.94 1u1iD1 ASN 1302 HB3 -0.03 0.32 0.30 -0.04 2.79 3.34 1u1iD1 ASN 1302 HD21 -0.04 -0.06 0.01 -0.04 7.03 6.89 1u1iD1 ASN 1302 HD22 -0.01 -0.06 -0.06 -0.04 7.74 7.56 1u1iD1 CYS 1303 H 0.00 0.07 0.00 -0.55 8.50 8.03 1u1iD1 CYS 1303 HA 0.01 0.09 0.42 -0.75 4.58 4.34 1u1iD1 CYS 1303 HB2 0.02 0.10 -0.33 -0.04 2.97 2.72 1u1iD1 CYS 1303 HB3 0.03 -0.17 0.08 -0.04 2.97 2.86 1u1iD1 GLY 1304 H 0.02 0.17 0.16 -0.55 8.43 8.23 1u1iD1 GLY 1304 HA2 0.02 -0.03 0.44 -0.51 4.01 3.93 1u1iD1 GLY 1304 HA3 0.02 0.01 0.35 -0.51 4.01 3.88 1u1iD1 SER 1305 H 0.02 -0.10 0.33 -0.55 8.46 8.15 1u1iD1 SER 1305 HA 0.01 0.29 0.91 -0.75 4.49 4.94 1u1iD1 SER 1305 HB2 0.00 0.08 0.11 -0.04 3.95 4.11 1u1iD1 SER 1305 HB3 0.01 0.15 0.04 -0.04 3.93 4.09 1u1iD1 GLY 1306 H 0.01 -0.00 0.30 -0.55 8.43 8.19 1u1iD1 GLY 1306 HA2 -0.00 0.30 0.88 -0.51 4.01 4.68 1u1iD1 GLY 1306 HA3 0.00 0.14 0.54 -0.51 4.01 4.19 1u1iD1 ILE 1307 H 0.02 -0.04 -0.31 -0.55 8.25 7.38 1u1iD1 ILE 1307 HA 0.04 0.09 0.32 -0.75 4.18 3.88 1u1iD1 ILE 1307 HB 0.03 -0.06 0.10 -0.04 1.89 1.92 1u1iD1 ILE 1307 HG12 0.03 0.02 0.05 -0.04 1.49 1.55 1u1iD1 ILE 1307 HG13 0.03 -0.03 0.02 -0.04 1.21 1.19 1u1iD1 ILE 1307 HG23 0.02 -0.00 -0.16 -0.04 0.93 0.75 1u1iD1 ILE 1307 HD13 0.03 0.00 0.07 -0.04 0.88 0.94 1u1iD1 LYS 1308 H 0.03 0.61 -0.46 -0.55 8.42 8.05 1u1iD1 LYS 1308 HA 0.03 -0.02 0.63 -0.75 4.32 4.21 1u1iD1 LYS 1308 HB2 0.02 0.05 -0.08 -0.04 1.87 1.82 1u1iD1 LYS 1308 HB3 0.02 0.04 -0.06 -0.04 1.79 1.75 1u1iD1 LYS 1308 HG2 0.02 -0.21 -0.59 -0.04 1.46 0.63 1u1iD1 LYS 1308 HG3 0.01 0.10 -0.11 -0.04 1.46 1.42 1u1iD1 LYS 1308 HD2 0.01 0.01 -0.19 -0.04 1.69 1.48 1u1iD1 LYS 1308 HD3 0.01 -0.13 -0.44 -0.04 1.68 1.08 1u1iD1 LYS 1308 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 1u1iD1 LYS 1308 HE3 0.01 0.11 -0.04 -0.04 2.99 3.02 1u1iD1 GLU 1309 H 0.06 -0.19 0.15 -0.55 8.60 8.07 1u1iD1 GLU 1309 HA 0.04 0.20 0.59 -0.75 4.29 4.37 1u1iD1 GLU 1309 HB2 0.08 0.03 -0.23 -0.04 2.09 1.94 1u1iD1 GLU 1309 HB3 0.16 -0.03 -0.05 -0.04 1.99 2.03 1u1iD1 GLU 1309 HG2 0.02 0.07 0.17 -0.04 2.34 2.57 1u1iD1 GLU 1309 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 1u1iD1 LEU 1310 H 0.06 -0.11 0.11 -0.55 8.37 7.89 1u1iD1 LEU 1310 HA 0.07 0.21 0.60 -0.75 4.35 4.47 1u1iD1 LEU 1310 HB2 0.05 -0.11 0.11 -0.04 1.64 1.65 1u1iD1 LEU 1310 HB3 0.04 0.04 0.18 -0.04 1.64 1.86 1u1iD1 LEU 1310 HG 0.04 -0.10 0.05 -0.04 1.64 1.58 1u1iD1 LEU 1310 HD13 0.04 0.04 0.04 -0.04 0.93 1.01 1u1iD1 LEU 1310 HD23 0.09 0.02 -0.02 -0.04 0.89 0.94 1u1iD1 GLY 1311 H 0.04 0.34 -0.84 -0.55 8.43 7.42 1u1iD1 GLY 1311 HA2 0.02 0.09 0.19 -0.51 4.01 3.80 1u1iD1 GLY 1311 HA3 0.02 0.08 0.31 -0.51 4.01 3.92 1u1iD1 ASP 1312 H 0.02 0.19 0.09 -0.55 8.40 8.15 1u1iD1 ASP 1312 HA 0.01 0.07 0.58 -0.75 4.63 4.54 1u1iD1 ASP 1312 HB2 0.01 -0.00 0.17 -0.04 2.71 2.85 1u1iD1 ASP 1312 HB3 0.01 0.07 0.28 -0.04 2.70 3.02 1u1iD1 ILE 1313 H 0.02 0.57 -0.47 -0.55 8.25 7.82 1u1iD1 ILE 1313 HA 0.02 0.16 0.50 -0.75 4.18 4.10 1u1iD1 ILE 1313 HB 0.03 0.36 0.10 -0.04 1.89 2.34 1u1iD1 ILE 1313 HG12 0.03 -0.16 0.15 -0.04 1.49 1.47 1u1iD1 ILE 1313 HG13 0.02 -0.12 0.11 -0.04 1.21 1.19 1u1iD1 ILE 1313 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.73 1u1iD1 ILE 1313 HD13 0.03 0.03 0.16 -0.04 0.88 1.06 1u1iD1 LYS 1314 H 0.02 0.02 -0.76 -0.55 8.42 7.14 1u1iD1 LYS 1314 HA 0.01 -0.11 0.33 -0.75 4.32 3.79 1u1iD1 LYS 1314 HB2 0.01 0.02 0.03 -0.04 1.87 1.89 1u1iD1 LYS 1314 HB3 0.01 0.10 -0.05 -0.04 1.79 1.81 1u1iD1 LYS 1314 HG2 0.00 -0.31 -0.01 -0.04 1.46 1.10 1u1iD1 LYS 1314 HG3 0.01 -0.03 0.02 -0.04 1.46 1.41 1u1iD1 LYS 1314 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 1u1iD1 LYS 1314 HD3 0.00 0.10 0.00 -0.04 1.68 1.74 1u1iD1 LYS 1314 HE2 0.00 0.04 -0.06 -0.04 2.99 2.93 1u1iD1 LYS 1314 HE3 -0.00 0.14 -0.18 -0.04 2.99 2.91 1u1iD1 THR 1315 H 0.01 -0.13 0.15 -0.55 8.28 7.76 1u1iD1 THR 1315 HA 0.01 0.35 1.01 -0.75 4.39 5.01 1u1iD1 THR 1315 HB 0.02 -0.25 0.29 -0.04 4.32 4.33 1u1iD1 THR 1315 HG23 0.02 0.03 -0.02 -0.04 1.22 1.21 1u1iD1 LEU 1316 H 0.00 0.10 0.25 -0.55 8.37 8.17 1u1iD1 LEU 1316 HA -0.01 0.12 0.44 -0.75 4.35 4.14 1u1iD1 LEU 1316 HB2 -0.01 -0.05 0.26 -0.04 1.64 1.80 1u1iD1 LEU 1316 HB3 -0.02 0.06 0.10 -0.04 1.64 1.74 1u1iD1 LEU 1316 HG -0.04 -0.03 -0.03 -0.04 1.64 1.50 1u1iD1 LEU 1316 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.76 1u1iD1 LEU 1316 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 1u1iD1 GLU 1317 H -0.01 -0.01 0.04 -0.55 8.60 8.08 1u1iD1 GLU 1317 HA -0.02 0.20 0.41 -0.75 4.29 4.13 1u1iD1 GLU 1317 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.09 1u1iD1 GLU 1317 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.90 1u1iD1 GLU 1317 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.22 1u1iD1 GLU 1317 HG3 -0.01 0.09 -0.15 -0.04 2.34 2.22 1u1iD1 GLY 1318 H -0.00 -0.16 -0.36 -0.55 8.43 7.36 1u1iD1 GLY 1318 HA2 -0.00 0.04 0.28 -0.51 4.01 3.82 1u1iD1 GLY 1318 HA3 0.00 0.00 0.11 -0.51 4.01 3.61 1u1iD1 GLU 1319 H -0.00 0.10 -0.56 -0.55 8.60 7.59 1u1iD1 GLU 1319 HA -0.00 0.21 0.89 -0.75 4.29 4.63 1u1iD1 GLU 1319 HB2 0.00 -0.04 0.16 -0.04 2.09 2.17 1u1iD1 GLU 1319 HB3 -0.00 -0.00 0.06 -0.04 1.99 2.01 1u1iD1 GLU 1319 HG2 0.01 0.01 -0.11 -0.04 2.34 2.21 1u1iD1 GLU 1319 HG3 0.00 -0.01 -0.02 -0.04 2.34 2.27 1u1iD1 GLY 1320 H -0.01 -0.04 0.15 -0.55 8.43 7.99 1u1iD1 GLY 1320 HA2 -0.02 0.08 0.31 -0.51 4.01 3.87 1u1iD1 GLY 1320 HA3 -0.01 0.11 0.65 -0.51 4.01 4.25 1u1iD1 LEU 1321 H -0.01 0.07 0.21 -0.55 8.37 8.10 1u1iD1 LEU 1321 HA -0.01 0.12 0.54 -0.75 4.35 4.24 1u1iD1 LEU 1321 HB2 -0.01 -0.00 0.18 -0.04 1.64 1.76 1u1iD1 LEU 1321 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 1u1iD1 LEU 1321 HG -0.01 -0.10 0.15 -0.04 1.64 1.64 1u1iD1 LEU 1321 HD13 -0.00 0.03 0.03 -0.04 0.93 0.95 1u1iD1 LEU 1321 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.77 1u1iD1 SER 1322 H -0.02 0.09 0.20 -0.55 8.46 8.18 1u1iD1 SER 1322 HA -0.04 0.31 0.94 -0.75 4.49 4.95 1u1iD1 SER 1322 HB2 -0.03 0.12 0.11 -0.04 3.95 4.11 1u1iD1 SER 1322 HB3 -0.03 -0.13 0.06 -0.04 3.93 3.78 1u1iD1 LEU 1323 H -0.07 0.27 0.17 -0.55 8.37 8.19 1u1iD1 LEU 1323 HA -0.09 0.01 0.35 -0.75 4.35 3.87 1u1iD1 LEU 1323 HB2 -0.10 0.01 0.17 -0.04 1.64 1.67 1u1iD1 LEU 1323 HB3 -0.12 0.26 0.12 -0.04 1.64 1.86 1u1iD1 LEU 1323 HG -0.20 0.06 -0.09 -0.04 1.64 1.38 1u1iD1 LEU 1323 HD13 -0.13 -0.03 -0.02 -0.04 0.93 0.71 1u1iD1 LEU 1323 HD23 -0.15 -0.01 -0.12 -0.04 0.89 0.57 1u1iD1 ALA 1324 H -0.07 0.18 -0.08 -0.55 8.40 7.88 1u1iD1 ALA 1324 HA -0.06 0.09 0.35 -0.75 4.34 3.97 1u1iD1 ALA 1324 HB3 -0.04 0.07 0.06 -0.04 1.41 1.47 1u1iD1 GLU 1325 H -0.04 0.22 -0.61 -0.55 8.60 7.62 1u1iD1 GLU 1325 HA -0.01 0.18 0.58 -0.75 4.29 4.29 1u1iD1 GLU 1325 HB2 -0.02 -0.10 0.25 -0.04 2.09 2.18 1u1iD1 GLU 1325 HB3 -0.01 0.00 0.02 -0.04 1.99 1.96 1u1iD1 GLU 1325 HG2 -0.01 0.07 0.05 -0.04 2.34 2.41 1u1iD1 GLU 1325 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32 1u1iD1 MET 1326 H -0.04 0.56 0.07 -0.55 8.47 8.52 1u1iD1 MET 1326 HA -0.02 0.05 0.43 -0.75 4.52 4.22 1u1iD1 MET 1326 HB2 -0.08 0.04 0.05 -0.04 2.15 2.12 1u1iD1 MET 1326 HB3 -0.07 -0.05 0.00 -0.04 2.03 1.88 1u1iD1 MET 1326 HG2 -0.04 -0.05 -0.05 -0.04 2.63 2.45 1u1iD1 MET 1326 HG3 -0.04 0.06 0.03 -0.04 2.56 2.57 1u1iD1 MET 1326 HE3 -0.10 -0.01 -0.07 -0.04 2.10 1.88 1u1iD1 VAL 1327 H -0.05 0.53 -0.16 -0.55 8.24 8.01 1u1iD1 VAL 1327 HA -0.03 -0.06 0.29 -0.75 4.13 3.58 1u1iD1 VAL 1327 HB -0.03 0.10 0.01 -0.04 2.12 2.16 1u1iD1 VAL 1327 HG13 0.14 0.02 -0.20 -0.04 0.97 0.89 1u1iD1 VAL 1327 HG23 -0.09 -0.02 -0.02 -0.04 0.95 0.77 1u1iD1 SER 1328 H -0.00 0.17 -0.80 -0.55 8.46 7.28 1u1iD1 SER 1328 HA 0.02 0.09 0.49 -0.75 4.49 4.33 1u1iD1 SER 1328 HB2 0.01 0.14 0.20 -0.04 3.95 4.26 1u1iD1 SER 1328 HB3 0.00 0.18 0.31 -0.04 3.93 4.39 1u1iD1 ARG 1329 H 0.01 0.52 0.12 -0.55 8.46 8.56 1u1iD1 ARG 1329 HA 0.03 0.09 0.53 -0.75 4.34 4.24 1u1iD1 ARG 1329 HB2 0.02 0.01 0.18 -0.04 1.90 2.08 1u1iD1 ARG 1329 HB3 0.06 -0.01 0.01 -0.04 1.80 1.82 1u1iD1 ARG 1329 HG2 0.03 0.03 0.05 -0.04 1.67 1.74 1u1iD1 ARG 1329 HG3 0.02 0.01 0.03 -0.04 1.67 1.69 1u1iD1 ARG 1329 HD2 0.05 -0.01 0.01 -0.04 3.22 3.23 1u1iD1 ARG 1329 HD3 0.04 0.03 0.02 -0.04 3.22 3.27 1u1iD1 ILE 1330 H 0.01 1.06 0.05 -0.55 8.25 8.82 1u1iD1 ILE 1330 HA 0.10 -0.01 0.37 -0.75 4.18 3.89 1u1iD1 ILE 1330 HB -0.04 0.07 0.06 -0.04 1.89 1.95 1u1iD1 ILE 1330 HG12 -0.30 -0.07 -0.00 -0.04 1.49 1.07 1u1iD1 ILE 1330 HG13 -0.11 0.07 -0.05 -0.04 1.21 1.09 1u1iD1 ILE 1330 HG23 0.02 -0.01 -0.24 -0.04 0.93 0.66 1u1iD1 ILE 1330 HD13 -0.31 -0.06 -0.20 -0.04 0.88 0.27 1u1iD1 GLU 1331 H 0.02 0.53 -0.27 -0.55 8.60 8.33 1u1iD1 GLU 1331 HA -0.04 -0.04 0.38 -0.75 4.29 3.84 1u1iD1 GLU 1331 HB2 0.03 0.32 0.20 -0.04 2.09 2.59 1u1iD1 GLU 1331 HB3 -0.00 0.07 -0.03 -0.04 1.99 1.98 1u1iD1 GLU 1331 HG2 -0.05 0.02 0.05 -0.04 2.34 2.32 1u1iD1 GLU 1331 HG3 -0.02 -0.20 0.05 -0.04 2.34 2.13 1u1iD1 GLU 1332 H 0.02 0.07 -0.87 -0.55 8.60 7.27 1u1iD1 GLU 1332 HA -0.01 0.05 0.45 -0.75 4.29 4.03 1u1iD1 GLU 1332 HB2 0.04 0.01 0.42 -0.04 2.09 2.52 1u1iD1 GLU 1332 HB3 0.04 -0.06 0.07 -0.04 1.99 2.00 1u1iD1 GLU 1332 HG2 0.02 -0.10 -0.06 -0.04 2.34 2.15 1u1iD1 GLU 1332 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 1u1iD1 ASP 1333 H 0.06 0.47 0.09 -0.55 8.40 8.47 1u1iD1 ASP 1333 HA 0.05 0.05 0.28 -0.75 4.63 4.26 1u1iD1 ASP 1333 HB2 0.11 -0.02 -0.06 -0.04 2.71 2.69 1u1iD1 ASP 1333 HB3 0.29 0.00 0.05 -0.04 2.70 3.00 1u1iD1 ILE 1334 H -0.29 0.30 -0.55 -0.55 8.25 7.17 1u1iD1 ILE 1334 HA -1.21 0.01 0.44 -0.75 4.18 2.67 1u1iD1 ILE 1334 HB -0.28 0.04 0.08 -0.04 1.89 1.68 1u1iD1 ILE 1334 HG12 -2.25 -0.09 -0.11 -0.04 1.49 -1.00 1u1iD1 ILE 1334 HG13 -0.31 0.24 -0.03 -0.04 1.21 1.07 1u1iD1 ILE 1334 HG23 -0.26 0.01 -0.22 -0.04 0.93 0.42 1u1iD1 ILE 1334 HD13 -0.11 -0.04 -0.12 -0.04 0.88 0.57 1u1iD1 LYS 1335 H -0.14 0.46 0.01 -0.55 8.42 8.19 1u1iD1 LYS 1335 HA -0.06 0.02 0.35 -0.75 4.32 3.88 1u1iD1 LYS 1335 HB2 -0.05 -0.06 0.15 -0.04 1.87 1.87 1u1iD1 LYS 1335 HB3 -0.05 0.29 0.33 -0.04 1.79 2.32 1u1iD1 LYS 1335 HG2 -0.02 -0.06 -0.12 -0.04 1.46 1.22 1u1iD1 LYS 1335 HG3 -0.03 0.02 -0.32 -0.04 1.46 1.09 1u1iD1 LYS 1335 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 1u1iD1 LYS 1335 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.60 1u1iD1 LYS 1335 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1u1iD1 LYS 1335 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1u1iD1 SER 1336 H -0.03 0.61 -0.24 -0.55 8.46 8.25 1u1iD1 SER 1336 HA 0.00 0.02 0.40 -0.75 4.49 4.16 1u1iD1 SER 1336 HB2 0.06 -0.00 -0.09 -0.04 3.95 3.88 1u1iD1 SER 1336 HB3 0.03 -0.09 0.03 -0.04 3.93 3.86 1u1iD1 PHE 1337 H 0.05 0.23 -0.44 -0.55 8.34 7.62 1u1iD1 PHE 1337 HA 0.07 -0.04 0.54 -0.75 4.62 4.44 1u1iD1 PHE 1337 HB2 0.18 -0.04 0.14 -0.04 3.15 3.40 1u1iD1 PHE 1337 HB3 -0.24 0.02 0.29 -0.04 3.06 3.08 1u1iD1 PHE 1337 HD2 0.21 0.01 -0.14 -0.04 7.28 7.31 1u1iD1 PHE 1337 HE2 0.19 -0.01 -0.37 -0.04 7.38 7.16 1u1iD1 PHE 1337 HZ 0.13 0.06 -0.25 -0.04 7.32 7.22 1u1iD1 ALA 1338 H 0.06 0.68 0.01 -0.55 8.40 8.60 1u1iD1 ALA 1338 HA -0.08 -0.12 0.09 -0.75 4.34 3.48 1u1iD1 ALA 1338 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.37 1u1iD1 ASP 1339 H -0.04 0.23 0.04 -0.55 8.40 8.08 1u1iD1 ASP 1339 HA -0.05 0.09 0.30 -0.75 4.63 4.21 1u1iD1 ASP 1339 HB2 -0.07 -0.19 0.23 -0.04 2.71 2.64 1u1iD1 ASP 1339 HB3 -0.11 0.36 0.26 -0.04 2.70 3.17 1u1iD1 ASP 1340 H -0.04 0.11 0.13 -0.55 8.40 8.05 1u1iD1 ASP 1340 HA -0.02 0.18 0.62 -0.75 4.63 4.65 1u1iD1 ASP 1340 HB2 -0.03 -0.06 0.20 -0.04 2.71 2.78 1u1iD1 ASP 1340 HB3 -0.02 0.09 0.01 -0.04 2.70 2.74 1u1iD1 GLU 1341 H -0.03 0.02 -0.01 -0.55 8.60 8.03 1u1iD1 GLU 1341 HA 0.02 0.27 0.63 -0.75 4.29 4.45 1u1iD1 GLU 1341 HB2 -0.03 -0.06 0.19 -0.04 2.09 2.15 1u1iD1 GLU 1341 HB3 -0.00 0.04 0.25 -0.04 1.99 2.24 1u1iD1 GLU 1341 HG2 0.01 0.13 0.04 -0.04 2.34 2.47 1u1iD1 GLU 1341 HG3 -0.01 -0.08 -0.17 -0.04 2.34 2.04 1u1iD1 THR 1342 H 0.03 0.37 -0.31 -0.55 8.28 7.82 1u1iD1 THR 1342 HA 0.11 0.32 1.15 -0.75 4.39 5.22 1u1iD1 THR 1342 HB 0.05 0.04 0.00 -0.04 4.32 4.37 1u1iD1 THR 1342 HG23 0.28 -0.03 -0.33 -0.04 1.22 1.10 1u1iD1 VAL 1343 H 0.19 0.51 0.22 -0.55 8.24 8.62 1u1iD1 VAL 1343 HA 0.14 0.25 0.85 -0.75 4.13 4.63 1u1iD1 VAL 1343 HB 0.17 0.02 0.10 -0.04 2.12 2.37 1u1iD1 VAL 1343 HG13 0.13 -0.06 -0.38 -0.04 0.97 0.62 1u1iD1 VAL 1343 HG23 0.14 0.07 -0.20 -0.04 0.95 0.91 1u1iD1 VAL 1344 H 0.19 0.87 0.10 -0.55 8.24 8.85 1u1iD1 VAL 1344 HA 0.27 0.10 0.88 -0.75 4.13 4.63 1u1iD1 VAL 1344 HB 0.26 0.33 0.12 -0.04 2.12 2.79 1u1iD1 VAL 1344 HG13 0.43 -0.08 -0.18 -0.04 0.97 1.11 1u1iD1 VAL 1344 HG23 0.16 -0.02 -0.13 -0.04 0.95 0.92 1u1iD1 ILE 1345 H 0.16 0.60 0.27 -0.55 8.25 8.73 1u1iD1 ILE 1345 HA -0.02 0.12 0.96 -0.75 4.18 4.49 1u1iD1 ILE 1345 HB 0.04 0.13 0.06 -0.04 1.89 2.09 1u1iD1 ILE 1345 HG12 0.00 -0.06 -0.09 -0.04 1.49 1.30 1u1iD1 ILE 1345 HG13 0.03 0.03 -0.20 -0.04 1.21 1.02 1u1iD1 ILE 1345 HG23 -0.05 -0.06 -0.30 -0.04 0.93 0.48 1u1iD1 ILE 1345 HD13 0.04 0.01 -0.12 -0.04 0.88 0.76 1u1iD1 ASN 1346 H -0.09 0.64 0.32 -0.55 8.53 8.85 1u1iD1 ASN 1346 HA 0.02 -0.01 1.00 -0.75 4.76 5.02 1u1iD1 ASN 1346 HB2 0.21 -0.01 0.06 -0.04 2.88 3.10 1u1iD1 ASN 1346 HB3 0.05 0.14 0.22 -0.04 2.79 3.17 1u1iD1 ASN 1346 HD21 0.09 -0.00 -0.09 -0.04 7.03 6.99 1u1iD1 ASN 1346 HD22 0.03 0.02 -0.01 -0.04 7.74 7.75 1u1iD1 VAL 1347 H -0.05 0.41 0.10 -0.55 8.24 8.15 1u1iD1 VAL 1347 HA 0.06 0.10 0.77 -0.75 4.13 4.31 1u1iD1 VAL 1347 HB -0.16 0.06 -0.24 -0.04 2.12 1.75 1u1iD1 VAL 1347 HG13 -0.14 0.02 -0.11 -0.04 0.97 0.69 1u1iD1 VAL 1347 HG23 -0.27 -0.02 -0.05 -0.04 0.95 0.57 1u1iD1 ALA 1348 H 0.03 0.07 -0.12 -0.55 8.40 7.83 1u1iD1 ALA 1348 HA -0.03 0.11 0.90 -0.75 4.34 4.57 1u1iD1 ALA 1348 HB3 -0.03 -0.01 -0.15 -0.04 1.41 1.18 1u1iD1 SER 1349 H 0.01 0.01 0.10 -0.55 8.46 8.04 1u1iD1 SER 1349 HA 0.04 0.06 0.28 -0.75 4.49 4.12 1u1iD1 SER 1349 HB2 0.03 -0.05 0.07 -0.04 3.95 3.96 1u1iD1 SER 1349 HB3 0.04 0.07 -0.00 -0.04 3.93 4.00 1u1iD1 THR 1350 H 0.05 0.13 0.13 -0.55 8.28 8.04 1u1iD1 THR 1350 HA 0.05 0.09 0.76 -0.75 4.39 4.54 1u1iD1 THR 1350 HB 0.04 -0.05 0.13 -0.04 4.32 4.40 1u1iD1 THR 1350 HG23 0.02 0.00 -0.16 -0.04 1.22 1.05 1u1iD1 GLU 1351 H 0.05 0.09 0.15 -0.55 8.60 8.34 1u1iD1 GLU 1351 HA 0.04 0.07 0.75 -0.75 4.29 4.39 1u1iD1 GLU 1351 HB2 0.04 0.08 0.07 -0.04 2.09 2.24 1u1iD1 GLU 1351 HB3 0.05 -0.11 0.01 -0.04 1.99 1.91 1u1iD1 GLU 1351 HG2 0.06 -0.10 0.13 -0.04 2.34 2.40 1u1iD1 GLU 1351 HG3 0.05 0.27 -0.04 -0.04 2.34 2.57 1u1iD1 PRO 1352 HA 0.02 0.08 0.34 -0.51 4.44 4.38 1u1iD1 PRO 1352 HB2 0.02 0.08 0.04 -0.04 2.28 2.38 1u1iD1 PRO 1352 HB3 0.02 -0.23 -0.53 -0.04 2.02 1.24 1u1iD1 PRO 1352 HG2 0.02 0.11 -0.15 -0.04 2.03 1.98 1u1iD1 PRO 1352 HG3 0.02 0.40 -0.05 -0.04 2.03 2.35 1u1iD1 PRO 1352 HD2 0.03 -0.02 -0.01 -0.04 3.68 3.64 1u1iD1 PRO 1352 HD3 0.02 -0.01 -0.10 -0.04 3.65 3.53 1u1iD1 LEU 1353 H 0.02 0.15 0.12 -0.55 8.37 8.12 1u1iD1 LEU 1353 HA 0.02 0.17 0.54 -0.75 4.35 4.33 1u1iD1 LEU 1353 HB2 0.02 -0.04 0.17 -0.04 1.64 1.75 1u1iD1 LEU 1353 HB3 0.03 0.03 -0.08 -0.04 1.64 1.58 1u1iD1 LEU 1353 HG 0.01 0.08 0.01 -0.04 1.64 1.70 1u1iD1 LEU 1353 HD13 0.01 0.01 -0.05 -0.04 0.93 0.85 1u1iD1 LEU 1353 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1u1iD1 PRO 1354 HA 0.06 0.08 0.36 -0.51 4.44 4.42 1u1iD1 PRO 1354 HB2 0.02 0.01 -0.02 -0.04 2.28 2.25 1u1iD1 PRO 1354 HB3 0.03 -0.06 0.07 -0.04 2.02 2.02 1u1iD1 PRO 1354 HG2 0.03 0.01 0.15 -0.04 2.03 2.19 1u1iD1 PRO 1354 HG3 0.01 -0.03 0.12 -0.04 2.03 2.09 1u1iD1 PRO 1354 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 1u1iD1 PRO 1354 HD3 0.02 0.30 0.30 -0.04 3.65 4.23 1u1iD1 ASN 1355 H 0.09 0.22 0.19 -0.55 8.53 8.48 1u1iD1 ASN 1355 HA 0.14 0.01 0.38 -0.75 4.76 4.53 1u1iD1 ASN 1355 HB2 0.16 0.02 0.05 -0.04 2.88 3.07 1u1iD1 ASN 1355 HB3 0.09 0.02 0.13 -0.04 2.79 2.99 1u1iD1 ASN 1355 HD21 0.02 0.15 0.06 -0.04 7.03 7.21 1u1iD1 ASN 1355 HD22 0.04 0.02 0.12 -0.04 7.74 7.89 1u1iD1 TYR 1356 H 0.27 0.14 0.35 -0.55 8.29 8.51 1u1iD1 TYR 1356 HA 0.28 -0.03 0.38 -0.75 4.56 4.43 1u1iD1 TYR 1356 HB2 0.08 0.13 0.14 -0.04 3.06 3.37 1u1iD1 TYR 1356 HB3 0.09 -0.01 0.12 -0.04 2.98 3.14 1u1iD1 TYR 1356 HD2 0.12 -0.00 -0.05 -0.04 7.15 7.18 1u1iD1 TYR 1356 HE2 0.09 0.01 -0.14 -0.04 6.85 6.77 1u1iD1 SER 1357 H 0.29 0.13 0.21 -0.55 8.46 8.54 1u1iD1 SER 1357 HA -0.36 0.24 0.89 -0.75 4.49 4.51 1u1iD1 SER 1357 HB2 -0.61 0.24 0.09 -0.04 3.95 3.62 1u1iD1 SER 1357 HB3 -0.73 -0.00 0.25 -0.04 3.93 3.41 1u1iD1 GLU 1358 H -0.40 0.33 0.14 -0.55 8.60 8.12 1u1iD1 GLU 1358 HA -0.38 0.12 0.47 -0.75 4.29 3.75 1u1iD1 GLU 1358 HB2 -0.16 0.06 -0.00 -0.04 2.09 1.94 1u1iD1 GLU 1358 HB3 -0.08 0.08 0.12 -0.04 1.99 2.08 1u1iD1 GLU 1358 HG2 -0.03 0.09 0.03 -0.04 2.34 2.38 1u1iD1 GLU 1358 HG3 -0.26 -0.10 0.08 -0.04 2.34 2.02 1u1iD1 GLU 1359 H -0.49 -0.07 -0.37 -0.55 8.60 7.12 1u1iD1 GLU 1359 HA -0.27 0.27 0.81 -0.75 4.29 4.34 1u1iD1 GLU 1359 HB2 -0.98 0.01 -0.07 -0.04 2.09 1.00 1u1iD1 GLU 1359 HB3 -0.42 0.08 0.07 -0.04 1.99 1.67 1u1iD1 GLU 1359 HG2 -0.39 -0.14 -0.03 -0.04 2.34 1.73 1u1iD1 GLU 1359 HG3 -0.35 0.08 -0.03 -0.04 2.34 2.00 1u1iD1 TYR 1360 H -0.47 0.01 -0.14 -0.55 8.29 7.13 1u1iD1 TYR 1360 HA -0.22 0.22 0.94 -0.75 4.56 4.75 1u1iD1 TYR 1360 HB2 -0.86 -0.03 0.11 -0.04 3.06 2.24 1u1iD1 TYR 1360 HB3 -0.50 0.03 -0.08 -0.04 2.98 2.39 1u1iD1 TYR 1360 HD2 -0.72 0.03 -0.03 -0.04 7.15 6.39 1u1iD1 TYR 1360 HE2 -0.29 0.06 -0.07 -0.04 6.85 6.51 1u1iD1 HIS 1361 H -0.34 0.51 0.29 -0.55 8.41 8.33 1u1iD1 HIS 1361 HA 0.24 0.19 0.92 -0.75 4.63 5.23 1u1iD1 HIS 1361 HB2 0.37 0.09 0.11 -0.04 3.26 3.79 1u1iD1 HIS 1361 HB3 0.28 -0.05 0.19 -0.04 3.20 3.57 1u1iD1 HIS 1361 HD2 0.44 0.00 -0.10 -0.04 6.97 7.27 1u1iD1 HIS 1361 HE1 0.21 0.22 0.10 -0.04 7.75 8.23 1u1iD1 GLY 1362 H -0.02 0.07 -0.30 -0.55 8.43 7.63 1u1iD1 GLY 1362 HA2 0.19 0.12 0.53 -0.51 4.01 4.34 1u1iD1 GLY 1362 HA3 0.05 0.16 0.24 -0.51 4.01 3.95 1u1iD1 SER 1363 H 0.09 0.18 -0.41 -0.55 8.46 7.77 1u1iD1 SER 1363 HA 0.06 0.22 0.44 -0.75 4.49 4.45 1u1iD1 SER 1363 HB2 0.03 -0.07 0.08 -0.04 3.95 3.95 1u1iD1 SER 1363 HB3 0.03 0.27 -0.16 -0.04 3.93 4.02 1u1iD1 LEU 1364 H 0.05 0.28 0.10 -0.55 8.37 8.25 1u1iD1 LEU 1364 HA 0.12 0.06 0.42 -0.75 4.35 4.18 1u1iD1 LEU 1364 HB2 0.05 0.02 0.01 -0.04 1.64 1.67 1u1iD1 LEU 1364 HB3 0.07 0.08 0.01 -0.04 1.64 1.75 1u1iD1 LEU 1364 HG 0.02 0.19 -0.01 -0.04 1.64 1.79 1u1iD1 LEU 1364 HD13 0.02 -0.04 0.03 -0.04 0.93 0.91 1u1iD1 LEU 1364 HD23 -0.01 0.07 -0.29 -0.04 0.89 0.62 1u1iD1 GLU 1365 H 0.05 0.09 -0.12 -0.55 8.60 8.07 1u1iD1 GLU 1365 HA 0.05 0.15 0.37 -0.75 4.29 4.10 1u1iD1 GLU 1365 HB2 0.02 0.05 -0.08 -0.04 2.09 2.04 1u1iD1 GLU 1365 HB3 0.02 0.09 0.04 -0.04 1.99 2.10 1u1iD1 GLU 1365 HG2 0.03 -0.10 0.08 -0.04 2.34 2.30 1u1iD1 GLU 1365 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 1u1iD1 GLY 1366 H 0.05 -0.01 -0.38 -0.55 8.43 7.55 1u1iD1 GLY 1366 HA2 0.08 0.12 0.45 -0.51 4.01 4.15 1u1iD1 GLY 1366 HA3 0.06 0.04 0.32 -0.51 4.01 3.93 1u1iD1 PHE 1367 H 0.25 0.48 0.17 -0.55 8.34 8.69 1u1iD1 PHE 1367 HA -0.01 -0.09 0.38 -0.75 4.62 4.14 1u1iD1 PHE 1367 HB2 0.10 0.04 0.17 -0.04 3.15 3.42 1u1iD1 PHE 1367 HB3 0.07 0.06 0.05 -0.04 3.06 3.21 1u1iD1 PHE 1367 HD2 0.04 0.04 -0.17 -0.04 7.28 7.14 1u1iD1 PHE 1367 HE2 -0.42 -0.01 -0.09 -0.04 7.38 6.81 1u1iD1 PHE 1367 HZ -0.10 -0.10 -0.32 -0.04 7.32 6.76 1u1iD1 GLU 1368 H 0.21 0.63 -0.26 -0.55 8.60 8.63 1u1iD1 GLU 1368 HA 0.07 -0.03 0.43 -0.75 4.29 4.01 1u1iD1 GLU 1368 HB2 0.15 0.47 0.16 -0.04 2.09 2.82 1u1iD1 GLU 1368 HB3 0.08 -0.01 -0.04 -0.04 1.99 1.98 1u1iD1 GLU 1368 HG2 0.12 -0.02 0.03 -0.04 2.34 2.42 1u1iD1 GLU 1368 HG3 0.27 -0.06 0.01 -0.04 2.34 2.52 1u1iD1 ARG 1369 H 0.04 0.53 -0.29 -0.55 8.46 8.19 1u1iD1 ARG 1369 HA -0.01 0.06 0.76 -0.75 4.34 4.40 1u1iD1 ARG 1369 HB2 0.04 0.26 0.12 -0.04 1.90 2.28 1u1iD1 ARG 1369 HB3 0.09 -0.05 0.14 -0.04 1.80 1.94 1u1iD1 ARG 1369 HG2 0.04 -0.07 -0.03 -0.04 1.67 1.56 1u1iD1 ARG 1369 HG3 0.01 -0.00 0.06 -0.04 1.67 1.70 1u1iD1 ARG 1369 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1u1iD1 ARG 1369 HD3 0.02 0.00 -0.05 -0.04 3.22 3.16 1u1iD1 MET 1370 H -0.10 0.81 0.19 -0.55 8.47 8.83 1u1iD1 MET 1370 HA -0.42 0.02 0.38 -0.75 4.52 3.75 1u1iD1 MET 1370 HB2 -0.93 -0.04 0.01 -0.04 2.15 1.15 1u1iD1 MET 1370 HB3 -0.41 0.08 0.08 -0.04 2.03 1.75 1u1iD1 MET 1370 HG2 -0.48 0.12 -0.53 -0.04 2.63 1.69 1u1iD1 MET 1370 HG3 -0.37 -0.23 -0.34 -0.04 2.56 1.59 1u1iD1 MET 1370 HE3 -0.87 -0.01 -0.14 -0.04 2.10 1.03 1u1iD1 ILE 1371 H -0.32 0.87 -0.15 -0.55 8.25 8.11 1u1iD1 ILE 1371 HA -0.30 -0.12 0.21 -0.75 4.18 3.22 1u1iD1 ILE 1371 HB -0.45 0.15 0.06 -0.04 1.89 1.60 1u1iD1 ILE 1371 HG12 -0.21 0.06 -0.10 -0.04 1.49 1.19 1u1iD1 ILE 1371 HG13 -0.25 -0.14 -0.07 -0.04 1.21 0.71 1u1iD1 ILE 1371 HG23 -0.10 0.06 -0.14 -0.04 0.93 0.71 1u1iD1 ILE 1371 HD13 -0.57 -0.02 -0.10 -0.04 0.88 0.15 1u1iD1 ASP 1372 H -0.11 0.26 -0.73 -0.55 8.40 7.26 1u1iD1 ASP 1372 HA -0.06 0.05 0.77 -0.75 4.63 4.63 1u1iD1 ASP 1372 HB2 -0.04 0.30 0.21 -0.04 2.71 3.14 1u1iD1 ASP 1372 HB3 -0.03 -0.00 0.03 -0.04 2.70 2.65 1u1iD1 GLU 1373 H -0.09 1.02 0.18 -0.55 8.60 9.16 1u1iD1 GLU 1373 HA -0.05 0.09 0.52 -0.75 4.29 4.10 1u1iD1 GLU 1373 HB2 -0.09 -0.10 -0.03 -0.04 2.09 1.84 1u1iD1 GLU 1373 HB3 -0.03 -0.04 0.11 -0.04 1.99 2.00 1u1iD1 GLU 1373 HG2 -0.02 -0.04 -0.00 -0.04 2.34 2.23 1u1iD1 GLU 1373 HG3 -0.02 0.19 -0.04 -0.04 2.34 2.42 1u1iD1 ASP 1374 H -0.11 0.14 -0.92 -0.55 8.40 6.95 1u1iD1 ASP 1374 HA -0.12 -0.07 0.26 -0.75 4.63 3.94 1u1iD1 ASP 1374 HB2 -0.07 0.09 -0.12 -0.04 2.71 2.57 1u1iD1 ASP 1374 HB3 -0.06 0.12 0.24 -0.04 2.70 2.95 1u1iD1 ARG 1375 H -0.21 0.41 -0.13 -0.55 8.46 7.97 1u1iD1 ARG 1375 HA -0.11 0.25 0.76 -0.75 4.34 4.49 1u1iD1 ARG 1375 HB2 -0.47 -0.03 0.06 -0.04 1.90 1.42 1u1iD1 ARG 1375 HB3 -0.13 -0.13 0.17 -0.04 1.80 1.67 1u1iD1 ARG 1375 HG2 -0.21 0.12 -0.18 -0.04 1.67 1.36 1u1iD1 ARG 1375 HG3 -0.71 -0.04 -0.03 -0.04 1.67 0.85 1u1iD1 ARG 1375 HD2 0.06 -0.12 0.05 -0.04 3.22 3.17 1u1iD1 ARG 1375 HD3 -0.01 0.18 -0.03 -0.04 3.22 3.32 1u1iD1 LYS 1376 H -0.12 0.34 -0.64 -0.55 8.42 7.46 1u1iD1 LYS 1376 HA -0.12 -0.02 0.19 -0.75 4.32 3.63 1u1iD1 LYS 1376 HB2 -0.09 0.12 0.04 -0.04 1.87 1.91 1u1iD1 LYS 1376 HB3 -0.08 0.04 -0.09 -0.04 1.79 1.61 1u1iD1 LYS 1376 HG2 -0.07 -0.04 -0.01 -0.04 1.46 1.30 1u1iD1 LYS 1376 HG3 -0.09 -0.08 0.01 -0.04 1.46 1.26 1u1iD1 LYS 1376 HD2 -0.07 0.00 0.03 -0.04 1.69 1.61 1u1iD1 LYS 1376 HD3 -0.06 0.08 0.01 -0.04 1.68 1.66 1u1iD1 LYS 1376 HE2 -0.05 0.12 -0.02 -0.04 2.99 3.00 1u1iD1 LYS 1376 HE3 -0.06 -0.10 -0.06 -0.04 2.99 2.74 1u1iD1 GLU 1377 H -0.17 0.09 -0.44 -0.55 8.60 7.54 1u1iD1 GLU 1377 HA -0.13 0.04 0.43 -0.75 4.29 3.87 1u1iD1 GLU 1377 HB2 -0.60 0.03 0.01 -0.04 2.09 1.49 1u1iD1 GLU 1377 HB3 -0.25 0.02 0.06 -0.04 1.99 1.79 1u1iD1 GLU 1377 HG2 -0.16 0.04 0.02 -0.04 2.34 2.20 1u1iD1 GLU 1377 HG3 -0.15 -0.11 0.02 -0.04 2.34 2.07 1u1iD1 TYR 1378 H -0.19 0.37 0.00 -0.55 8.29 7.93 1u1iD1 TYR 1378 HA 0.09 0.19 0.54 -0.75 4.56 4.63 1u1iD1 TYR 1378 HB2 -0.13 -0.01 0.02 -0.04 3.06 2.89 1u1iD1 TYR 1378 HB3 0.23 -0.06 0.15 -0.04 2.98 3.26 1u1iD1 TYR 1378 HD2 -0.08 0.16 0.01 -0.04 7.15 7.20 1u1iD1 TYR 1378 HE2 0.09 0.04 -0.03 -0.04 6.85 6.91 1u1iD1 ALA 1379 H -0.02 0.36 -0.91 -0.55 8.40 7.28 1u1iD1 ALA 1379 HA 0.02 0.05 0.68 -0.75 4.34 4.34 1u1iD1 ALA 1379 HB3 -0.12 0.02 -0.14 -0.04 1.41 1.12 1u1iD1 SER 1380 H 0.04 0.16 0.12 -0.55 8.46 8.23 1u1iD1 SER 1380 HA 0.01 0.24 0.72 -0.75 4.49 4.70 1u1iD1 SER 1380 HB2 0.04 0.18 -0.14 -0.04 3.95 3.99 1u1iD1 SER 1380 HB3 0.05 -0.25 0.02 -0.04 3.93 3.71 1u1iD1 ALA 1381 H 0.02 0.20 0.05 -0.55 8.40 8.12 1u1iD1 ALA 1381 HA -0.12 0.08 0.18 -0.75 4.34 3.72 1u1iD1 ALA 1381 HB3 0.09 0.00 0.04 -0.04 1.41 1.50 1u1iD1 SER 1382 H 0.12 0.05 -0.42 -0.55 8.46 7.67 1u1iD1 SER 1382 HA 0.47 0.12 0.47 -0.75 4.49 4.80 1u1iD1 SER 1382 HB2 0.24 0.06 -0.01 -0.04 3.95 4.20 1u1iD1 SER 1382 HB3 0.21 0.03 0.00 -0.04 3.93 4.13 1u1iD1 MET 1383 H 0.10 0.15 -0.04 -0.55 8.47 8.13 1u1iD1 MET 1383 HA 0.07 0.32 0.48 -0.75 4.52 4.63 1u1iD1 MET 1383 HB2 0.33 0.00 0.02 -0.04 2.15 2.47 1u1iD1 MET 1383 HB3 0.28 0.07 0.08 -0.04 2.03 2.42 1u1iD1 MET 1383 HG2 0.08 -0.14 0.12 -0.04 2.63 2.65 1u1iD1 MET 1383 HG3 0.10 -0.19 0.21 -0.04 2.56 2.63 1u1iD1 MET 1383 HE3 -0.06 -0.01 -0.04 -0.04 2.10 1.94 1u1iD1 LEU 1384 H 0.06 0.27 -0.31 -0.55 8.37 7.85 1u1iD1 LEU 1384 HA 0.10 0.07 0.29 -0.75 4.35 4.06 1u1iD1 LEU 1384 HB2 -0.22 0.29 0.04 -0.04 1.64 1.71 1u1iD1 LEU 1384 HB3 -0.35 0.01 -0.08 -0.04 1.64 1.17 1u1iD1 LEU 1384 HG -0.13 -0.04 -0.19 -0.04 1.64 1.24 1u1iD1 LEU 1384 HD13 -0.21 -0.01 -0.10 -0.04 0.93 0.57 1u1iD1 LEU 1384 HD23 -0.08 0.00 -0.08 -0.04 0.89 0.68 1u1iD1 TYR 1385 H -0.07 0.34 -0.01 -0.55 8.29 8.00 1u1iD1 TYR 1385 HA 0.08 0.05 0.31 -0.75 4.56 4.25 1u1iD1 TYR 1385 HB2 0.17 0.02 0.05 -0.04 3.06 3.26 1u1iD1 TYR 1385 HB3 0.24 0.04 -0.01 -0.04 2.98 3.21 1u1iD1 TYR 1385 HD2 0.13 0.01 -0.03 -0.04 7.15 7.21 1u1iD1 TYR 1385 HE2 -0.24 -0.02 -0.03 -0.04 6.85 6.52 1u1iD1 ALA 1386 H 0.02 0.34 -0.53 -0.55 8.40 7.68 1u1iD1 ALA 1386 HA -0.79 0.09 0.40 -0.75 4.34 3.29 1u1iD1 ALA 1386 HB3 -0.60 0.03 -0.09 -0.04 1.41 0.71 1u1iD1 TYR 1387 H 0.04 0.36 -0.14 -0.55 8.29 8.00 1u1iD1 TYR 1387 HA -0.20 0.05 0.47 -0.75 4.56 4.13 1u1iD1 TYR 1387 HB2 -0.14 -0.04 0.03 -0.04 3.06 2.87 1u1iD1 TYR 1387 HB3 0.03 0.11 0.21 -0.04 2.98 3.28 1u1iD1 TYR 1387 HD2 -0.13 -0.03 -0.12 -0.04 7.15 6.83 1u1iD1 TYR 1387 HE2 0.08 0.01 -0.10 -0.04 6.85 6.79 1u1iD1 ALA 1388 H 0.15 0.53 -0.01 -0.55 8.40 8.52 1u1iD1 ALA 1388 HA -0.06 0.07 0.31 -0.75 4.34 3.91 1u1iD1 ALA 1388 HB3 0.05 -0.01 -0.00 -0.04 1.41 1.41 1u1iD1 ALA 1389 H -0.00 0.44 -0.21 -0.55 8.40 8.07 1u1iD1 ALA 1389 HA -0.02 0.01 0.26 -0.75 4.34 3.83 1u1iD1 ALA 1389 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 1u1iD1 LEU 1390 H -0.14 0.34 -0.29 -0.55 8.37 7.73 1u1iD1 LEU 1390 HA -0.07 0.18 0.41 -0.75 4.35 4.12 1u1iD1 LEU 1390 HB2 -0.22 0.08 0.20 -0.04 1.64 1.66 1u1iD1 LEU 1390 HB3 -0.19 0.03 -0.10 -0.04 1.64 1.35 1u1iD1 LEU 1390 HG -0.16 -0.01 0.02 -0.04 1.64 1.45 1u1iD1 LEU 1390 HD13 -0.25 -0.05 -0.13 -0.04 0.93 0.46 1u1iD1 LEU 1390 HD23 -0.06 0.04 -0.13 -0.04 0.89 0.70 1u1iD1 LYS 1391 H -0.27 0.73 -0.02 -0.55 8.42 8.30 1u1iD1 LYS 1391 HA -0.22 0.03 0.40 -0.75 4.32 3.78 1u1iD1 LYS 1391 HB2 -0.70 -0.04 0.09 -0.04 1.87 1.18 1u1iD1 LYS 1391 HB3 -0.31 0.03 0.06 -0.04 1.79 1.53 1u1iD1 LYS 1391 HG2 -0.21 -0.07 -0.05 -0.04 1.46 1.10 1u1iD1 LYS 1391 HG3 -0.17 0.06 0.09 -0.04 1.46 1.40 1u1iD1 LYS 1391 HD2 -0.25 0.04 0.03 -0.04 1.69 1.47 1u1iD1 LYS 1391 HD3 -0.70 -0.09 -0.03 -0.04 1.68 0.82 1u1iD1 LYS 1391 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.86 1u1iD1 LYS 1391 HE3 -0.06 0.05 -0.00 -0.04 2.99 2.93 1u1iD1 LEU 1392 H -0.11 0.37 -0.52 -0.55 8.37 7.56 1u1iD1 LEU 1392 HA -0.07 0.06 0.70 -0.75 4.35 4.29 1u1iD1 LEU 1392 HB2 -0.05 0.14 0.06 -0.04 1.64 1.75 1u1iD1 LEU 1392 HB3 -0.05 -0.02 0.10 -0.04 1.64 1.63 1u1iD1 LEU 1392 HG -0.07 0.10 -0.00 -0.04 1.64 1.62 1u1iD1 LEU 1392 HD13 -0.08 -0.03 -0.03 -0.04 0.93 0.75 1u1iD1 LEU 1392 HD23 -0.05 -0.00 0.00 -0.04 0.89 0.80 1u1iD1 GLY 1393 H -0.08 0.48 -0.41 -0.55 8.43 7.88 1u1iD1 GLY 1393 HA2 -0.04 0.06 0.32 -0.51 4.01 3.84 1u1iD1 GLY 1393 HA3 -0.03 0.04 0.49 -0.51 4.01 3.99 1u1iD1 LEU 1394 H -0.01 0.59 0.09 -0.55 8.37 8.50 1u1iD1 LEU 1394 HA 0.04 0.30 0.93 -0.75 4.35 4.87 1u1iD1 LEU 1394 HB2 0.06 -0.20 -0.02 -0.04 1.64 1.44 1u1iD1 LEU 1394 HB3 0.08 0.13 -0.01 -0.04 1.64 1.80 1u1iD1 LEU 1394 HG -0.01 0.02 -0.26 -0.04 1.64 1.35 1u1iD1 LEU 1394 HD13 0.00 -0.07 -0.13 -0.04 0.93 0.69 1u1iD1 LEU 1394 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 1u1iD1 PRO 1395 HA 0.13 0.16 0.44 -0.51 4.44 4.65 1u1iD1 PRO 1395 HB2 0.13 -0.20 0.00 -0.04 2.28 2.17 1u1iD1 PRO 1395 HB3 0.13 0.14 0.17 -0.04 2.02 2.42 1u1iD1 PRO 1395 HG2 0.10 0.03 0.04 -0.04 2.03 2.16 1u1iD1 PRO 1395 HG3 0.08 0.11 0.17 -0.04 2.03 2.36 1u1iD1 PRO 1395 HD2 0.09 0.33 0.43 -0.04 3.68 4.49 1u1iD1 PRO 1395 HD3 0.06 0.28 0.37 -0.04 3.65 4.31 1u1iD1 TYR 1396 H 0.24 0.35 0.34 -0.55 8.29 8.66 1u1iD1 TYR 1396 HA 0.10 0.40 1.04 -0.75 4.56 5.34 1u1iD1 TYR 1396 HB2 0.08 0.16 -0.08 -0.04 3.06 3.17 1u1iD1 TYR 1396 HB3 0.15 -0.10 0.03 -0.04 2.98 3.01 1u1iD1 TYR 1396 HD2 0.12 0.12 -0.07 -0.04 7.15 7.28 1u1iD1 TYR 1396 HE2 0.10 -0.17 -0.15 -0.04 6.85 6.59 1u1iD1 ALA 1397 H -0.65 0.38 0.28 -0.55 8.40 7.87 1u1iD1 ALA 1397 HA -0.27 0.08 0.60 -0.75 4.34 3.99 1u1iD1 ALA 1397 HB3 0.01 0.04 -0.10 -0.04 1.41 1.32 1u1iD1 ASN 1398 H -0.33 0.22 -0.06 -0.55 8.53 7.81 1u1iD1 ASN 1398 HA -0.11 0.14 1.02 -0.75 4.76 5.07 1u1iD1 ASN 1398 HB2 -0.04 -0.04 -0.04 -0.04 2.88 2.72 1u1iD1 ASN 1398 HB3 -0.16 0.03 0.13 -0.04 2.79 2.74 1u1iD1 ASN 1398 HD21 0.08 -0.03 -0.19 -0.04 7.03 6.85 1u1iD1 ASN 1398 HD22 0.15 -0.09 -0.09 -0.04 7.74 7.66 1u1iD1 PHE 1399 H 0.20 0.54 0.26 -0.55 8.34 8.78 1u1iD1 PHE 1399 HA 0.29 0.15 0.55 -0.75 4.62 4.85 1u1iD1 PHE 1399 HB2 0.03 0.08 0.02 -0.04 3.15 3.23 1u1iD1 PHE 1399 HB3 0.01 0.01 0.11 -0.04 3.06 3.16 1u1iD1 PHE 1399 HD2 -0.04 0.03 -0.06 -0.04 7.28 7.17 1u1iD1 PHE 1399 HE2 -0.08 0.04 -0.05 -0.04 7.38 7.25 1u1iD1 PHE 1399 HZ -0.05 0.01 -0.04 -0.04 7.32 7.20 1u1iD1 THR 1400 H 0.10 0.04 -0.13 -0.55 8.28 7.74 1u1iD1 THR 1400 HA 0.04 0.22 0.76 -0.75 4.39 4.66 1u1iD1 THR 1400 HB 0.07 0.07 0.10 -0.04 4.32 4.51 1u1iD1 THR 1400 HG23 0.11 0.03 -0.03 -0.04 1.22 1.29 1u1iD1 PRO 1401 HA -0.02 0.27 0.63 -0.51 4.44 4.82 1u1iD1 PRO 1401 HB2 -0.00 -0.01 -0.17 -0.04 2.28 2.05 1u1iD1 PRO 1401 HB3 -0.02 0.16 -0.10 -0.04 2.02 2.02 1u1iD1 PRO 1401 HG2 0.00 -0.01 -0.01 -0.04 2.03 1.97 1u1iD1 PRO 1401 HG3 -0.02 0.09 -0.01 -0.04 2.03 2.05 1u1iD1 PRO 1401 HD2 0.03 0.00 0.16 -0.04 3.68 3.83 1u1iD1 PRO 1401 HD3 0.01 0.11 0.18 -0.04 3.65 3.92 1u1iD1 SER 1402 H 0.04 -0.12 -0.31 -0.55 8.46 7.52 1u1iD1 SER 1402 HA 0.03 0.29 0.49 -0.75 4.49 4.55 1u1iD1 SER 1402 HB2 0.07 -0.09 0.14 -0.04 3.95 4.03 1u1iD1 SER 1402 HB3 0.07 -0.02 0.11 -0.04 3.93 4.06 1u1iD1 PRO 1403 HA 0.01 0.18 0.31 -0.51 4.44 4.43 1u1iD1 PRO 1403 HB2 0.03 0.01 -0.03 -0.04 2.28 2.24 1u1iD1 PRO 1403 HB3 0.00 0.11 0.08 -0.04 2.02 2.18 1u1iD1 PRO 1403 HG2 0.05 -0.18 0.08 -0.04 2.03 1.94 1u1iD1 PRO 1403 HG3 0.02 0.12 0.10 -0.04 2.03 2.24 1u1iD1 PRO 1403 HD2 0.05 -0.05 0.20 -0.04 3.68 3.84 1u1iD1 PRO 1403 HD3 0.03 0.36 0.20 -0.04 3.65 4.19 1u1iD1 GLY 1404 H 0.09 -0.02 -0.25 -0.55 8.43 7.70 1u1iD1 GLY 1404 HA2 0.17 -0.06 -0.09 -0.51 4.01 3.52 1u1iD1 GLY 1404 HA3 0.23 0.07 0.24 -0.51 4.01 4.05 1u1iD1 SER 1405 H 0.29 0.19 0.08 -0.55 8.46 8.47 1u1iD1 SER 1405 HA 0.02 0.11 0.70 -0.75 4.49 4.56 1u1iD1 SER 1405 HB2 0.09 0.09 -0.02 -0.04 3.95 4.07 1u1iD1 SER 1405 HB3 0.16 -0.06 -0.05 -0.04 3.93 3.93 1u1iD1 ALA 1406 H 0.05 0.29 -0.50 -0.55 8.40 7.69 1u1iD1 ALA 1406 HA 0.01 0.17 0.63 -0.75 4.34 4.39 1u1iD1 ALA 1406 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.39 1u1iD1 ILE 1407 H 0.03 0.00 -0.25 -0.55 8.25 7.48 1u1iD1 ILE 1407 HA 0.04 0.20 0.41 -0.75 4.18 4.07 1u1iD1 ILE 1407 HB 0.26 0.17 0.18 -0.04 1.89 2.45 1u1iD1 ILE 1407 HG12 -0.01 0.04 -0.02 -0.04 1.49 1.46 1u1iD1 ILE 1407 HG13 0.07 -0.24 -0.30 -0.04 1.21 0.70 1u1iD1 ILE 1407 HG23 0.02 0.00 0.01 -0.04 0.93 0.92 1u1iD1 ILE 1407 HD13 0.18 0.01 0.04 -0.04 0.88 1.07 1u1iD1 PRO 1408 HA 0.05 0.09 0.44 -0.51 4.44 4.52 1u1iD1 PRO 1408 HB2 0.12 -0.03 -0.01 -0.04 2.28 2.33 1u1iD1 PRO 1408 HB3 0.07 0.08 0.07 -0.04 2.02 2.21 1u1iD1 PRO 1408 HG2 0.20 -0.03 0.12 -0.04 2.03 2.28 1u1iD1 PRO 1408 HG3 0.07 0.07 0.12 -0.04 2.03 2.26 1u1iD1 PRO 1408 HD2 0.25 0.09 0.22 -0.04 3.68 4.21 1u1iD1 PRO 1408 HD3 0.03 0.20 0.22 -0.04 3.65 4.07 1u1iD1 ALA 1409 H 0.13 0.57 -0.22 -0.55 8.40 8.33 1u1iD1 ALA 1409 HA 0.06 -0.13 -0.17 -0.75 4.34 3.34 1u1iD1 ALA 1409 HB3 0.12 -0.03 -0.07 -0.04 1.41 1.39 1u1iD1 LEU 1410 H -0.08 0.09 -0.29 -0.55 8.37 7.54 1u1iD1 LEU 1410 HA -0.18 0.08 0.34 -0.75 4.35 3.84 1u1iD1 LEU 1410 HB2 -0.11 -0.05 0.00 -0.04 1.64 1.43 1u1iD1 LEU 1410 HB3 -0.11 0.11 -0.14 -0.04 1.64 1.46 1u1iD1 LEU 1410 HG -0.31 -0.02 -0.03 -0.04 1.64 1.24 1u1iD1 LEU 1410 HD13 -0.21 0.00 -0.34 -0.04 0.93 0.34 1u1iD1 LEU 1410 HD23 -0.53 -0.02 -0.11 -0.04 0.89 0.19 1u1iD1 LYS 1411 H 0.01 0.51 -0.22 -0.55 8.42 8.16 1u1iD1 LYS 1411 HA -0.02 0.05 0.45 -0.75 4.32 4.04 1u1iD1 LYS 1411 HB2 0.06 0.08 0.15 -0.04 1.87 2.11 1u1iD1 LYS 1411 HB3 0.06 -0.03 0.01 -0.04 1.79 1.79 1u1iD1 LYS 1411 HG2 0.21 -0.08 0.06 -0.04 1.46 1.62 1u1iD1 LYS 1411 HG3 0.32 0.09 0.01 -0.04 1.46 1.84 1u1iD1 LYS 1411 HD2 0.05 -0.05 -0.09 -0.04 1.69 1.56 1u1iD1 LYS 1411 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.64 1u1iD1 LYS 1411 HE2 0.00 -0.07 0.01 -0.04 2.99 2.90 1u1iD1 LYS 1411 HE3 0.05 0.08 -0.31 -0.04 2.99 2.76 1u1iD1 GLU 1412 H -0.00 0.85 -0.04 -0.55 8.60 8.86 1u1iD1 GLU 1412 HA -0.01 0.04 0.50 -0.75 4.29 4.06 1u1iD1 GLU 1412 HB2 0.01 0.08 0.04 -0.04 2.09 2.18 1u1iD1 GLU 1412 HB3 0.00 -0.06 0.04 -0.04 1.99 1.93 1u1iD1 GLU 1412 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 1u1iD1 GLU 1412 HG3 0.01 0.02 0.07 -0.04 2.34 2.40 1u1iD1 LEU 1413 H -0.08 0.24 -0.52 -0.55 8.37 7.47 1u1iD1 LEU 1413 HA -0.06 0.06 0.64 -0.75 4.35 4.23 1u1iD1 LEU 1413 HB2 -0.06 -0.04 0.06 -0.04 1.64 1.56 1u1iD1 LEU 1413 HB3 -0.14 0.05 0.10 -0.04 1.64 1.61 1u1iD1 LEU 1413 HG -0.16 0.08 0.09 -0.04 1.64 1.62 1u1iD1 LEU 1413 HD13 -0.05 -0.02 -0.01 -0.04 0.93 0.81 1u1iD1 LEU 1413 HD23 -0.30 -0.01 -0.04 -0.04 0.89 0.49 1u1iD1 ALA 1414 H -0.16 0.27 -0.37 -0.55 8.40 7.60 1u1iD1 ALA 1414 HA -0.17 0.17 0.79 -0.75 4.34 4.37 1u1iD1 ALA 1414 HB3 -0.46 0.05 0.13 -0.04 1.41 1.09 1u1iD1 GLU 1415 H -0.07 0.50 0.20 -0.55 8.60 8.68 1u1iD1 GLU 1415 HA -0.01 0.09 0.41 -0.75 4.29 4.03 1u1iD1 GLU 1415 HB2 -0.01 -0.04 0.22 -0.04 2.09 2.22 1u1iD1 GLU 1415 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.93 1u1iD1 GLU 1415 HG2 0.02 -0.04 0.05 -0.04 2.34 2.34 1u1iD1 GLU 1415 HG3 0.01 -0.03 0.02 -0.04 2.34 2.30 1u1iD1 LYS 1416 H -0.04 0.29 -0.25 -0.55 8.42 7.87 1u1iD1 LYS 1416 HA -0.02 0.04 0.33 -0.75 4.32 3.92 1u1iD1 LYS 1416 HB2 -0.03 0.18 0.18 -0.04 1.87 2.17 1u1iD1 LYS 1416 HB3 -0.04 0.04 -0.06 -0.04 1.79 1.70 1u1iD1 LYS 1416 HG2 -0.02 0.02 0.09 -0.04 1.46 1.51 1u1iD1 LYS 1416 HG3 -0.01 -0.08 0.04 -0.04 1.46 1.36 1u1iD1 LYS 1416 HD2 -0.02 -0.08 -0.03 -0.04 1.69 1.52 1u1iD1 LYS 1416 HD3 -0.03 0.10 -0.16 -0.04 1.68 1.55 1u1iD1 LYS 1416 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.95 1u1iD1 LYS 1416 HE3 -0.02 0.02 0.02 -0.04 2.99 2.98 1u1iD1 LYS 1417 H -0.06 0.12 -0.62 -0.55 8.42 7.31 1u1iD1 LYS 1417 HA -0.04 0.11 0.67 -0.75 4.32 4.30 1u1iD1 LYS 1417 HB2 -0.08 0.00 0.10 -0.04 1.87 1.85 1u1iD1 LYS 1417 HB3 -0.06 0.05 0.12 -0.04 1.79 1.86 1u1iD1 LYS 1417 HG2 -0.08 -0.17 -0.08 -0.04 1.46 1.08 1u1iD1 LYS 1417 HG3 -0.12 0.03 -0.00 -0.04 1.46 1.33 1u1iD1 LYS 1417 HD2 -0.08 0.13 0.04 -0.04 1.69 1.74 1u1iD1 LYS 1417 HD3 -0.06 0.02 0.05 -0.04 1.68 1.65 1u1iD1 LYS 1417 HE2 -0.05 -0.03 -0.07 -0.04 2.99 2.80 1u1iD1 LYS 1417 HE3 -0.08 -0.09 -0.01 -0.04 2.99 2.77 1u1iD1 GLY 1418 H -0.03 0.22 -0.42 -0.55 8.43 7.65 1u1iD1 GLY 1418 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 1u1iD1 GLY 1418 HA3 -0.02 0.04 0.45 -0.51 4.01 3.97 1u1iD1 VAL 1419 H -0.04 0.34 -0.01 -0.55 8.24 7.98 1u1iD1 VAL 1419 HA 0.01 0.39 0.83 -0.75 4.13 4.61 1u1iD1 VAL 1419 HB -0.06 -0.17 0.01 -0.04 2.12 1.86 1u1iD1 VAL 1419 HG13 0.03 0.01 -0.43 -0.04 0.97 0.53 1u1iD1 VAL 1419 HG23 -0.03 0.05 -0.20 -0.04 0.95 0.74 1u1iD1 PRO 1420 HA 0.17 0.03 0.71 -0.51 4.44 4.84 1u1iD1 PRO 1420 HB2 0.14 -0.08 -0.13 -0.04 2.28 2.17 1u1iD1 PRO 1420 HB3 0.13 0.03 -0.33 -0.04 2.02 1.80 1u1iD1 PRO 1420 HG2 0.11 0.03 0.07 -0.04 2.03 2.20 1u1iD1 PRO 1420 HG3 0.08 0.38 -0.09 -0.04 2.03 2.35 1u1iD1 PRO 1420 HD2 0.08 0.01 0.20 -0.04 3.68 3.93 1u1iD1 PRO 1420 HD3 0.04 0.37 0.32 -0.04 3.65 4.34 1u1iD1 HIS 1421 H 0.43 0.20 -0.12 -0.55 8.41 8.38 1u1iD1 HIS 1421 HA 0.08 0.30 0.89 -0.75 4.63 5.15 1u1iD1 HIS 1421 HB2 0.22 -0.10 -0.05 -0.04 3.26 3.29 1u1iD1 HIS 1421 HB3 0.12 0.10 -0.17 -0.04 3.20 3.21 1u1iD1 HIS 1421 HD2 0.02 -0.02 -0.14 -0.04 6.97 6.79 1u1iD1 HIS 1421 HE1 -0.00 0.06 -0.01 -0.04 7.75 7.76 1u1iD1 ALA 1422 H -0.07 0.51 0.18 -0.55 8.40 8.47 1u1iD1 ALA 1422 HA -0.34 -0.01 0.43 -0.75 4.34 3.66 1u1iD1 ALA 1422 HB3 -0.16 0.01 -0.12 -0.04 1.41 1.10 1u1iD1 GLY 1423 H -0.45 0.21 0.05 -0.55 8.43 7.69 1u1iD1 GLY 1423 HA2 -2.32 0.15 0.19 -0.51 4.01 1.53 1u1iD1 GLY 1423 HA3 -1.32 -0.16 0.50 -0.51 4.01 2.52 1u1iD1 ASN 1424 H -0.69 0.48 0.20 -0.55 8.53 7.97 1u1iD1 ASN 1424 HA -0.13 -0.07 0.39 -0.75 4.76 4.20 1u1iD1 ASN 1424 HB2 -0.23 0.36 0.41 -0.04 2.88 3.39 1u1iD1 ASN 1424 HB3 -0.11 0.02 0.23 -0.04 2.79 2.89 1u1iD1 ASN 1424 HD21 -0.04 -0.04 -0.10 -0.04 7.03 6.81 1u1iD1 ASN 1424 HD22 -0.06 0.02 -0.06 -0.04 7.74 7.59 1u1iD1 ASP 1425 H 0.03 0.16 -0.11 -0.55 8.40 7.92 1u1iD1 ASP 1425 HA -0.10 -0.05 -0.27 -0.75 4.63 3.46 1u1iD1 ASP 1425 HB2 -0.04 0.01 -0.42 -0.04 2.71 2.22 1u1iD1 ASP 1425 HB3 -0.05 -0.06 0.06 -0.04 2.70 2.62 1u1iD1 GLY 1426 H -0.87 0.55 0.20 -0.55 8.43 7.76 1u1iD1 GLY 1426 HA2 -0.83 0.22 0.36 -0.51 4.01 3.25 1u1iD1 GLY 1426 HA3 -1.77 -0.06 0.34 -0.51 4.01 2.00 1u1iD1 LYS 1427 H -0.38 1.13 0.35 -0.55 8.42 8.95 1u1iD1 LYS 1427 HA -0.21 -0.05 0.74 -0.75 4.32 4.05 1u1iD1 LYS 1427 HB2 -0.18 -0.01 -0.58 -0.04 1.87 1.06 1u1iD1 LYS 1427 HB3 -0.29 0.17 -0.42 -0.04 1.79 1.21 1u1iD1 LYS 1427 HG2 -0.27 0.06 -0.18 -0.04 1.46 1.02 1u1iD1 LYS 1427 HG3 -0.22 -0.28 -0.45 -0.04 1.46 0.46 1u1iD1 LYS 1427 HD2 -0.17 -0.07 -0.38 -0.04 1.69 1.03 1u1iD1 LYS 1427 HD3 -0.15 0.10 -0.30 -0.04 1.68 1.29 1u1iD1 LYS 1427 HE2 -0.27 0.03 -0.11 -0.04 2.99 2.61 1u1iD1 LYS 1427 HE3 -0.15 -0.07 -0.07 -0.04 2.99 2.66 1u1iD1 THR 1428 H -0.17 0.08 -0.02 -0.55 8.28 7.62 1u1iD1 THR 1428 HA -0.05 0.26 0.28 -0.75 4.39 4.13 1u1iD1 THR 1428 HB 0.07 -0.03 -0.11 -0.04 4.32 4.21 1u1iD1 THR 1428 HG23 0.05 0.04 -0.17 -0.04 1.22 1.10 1u1iD1 GLY 1429 H -0.27 -0.07 0.02 -0.55 8.43 7.57 1u1iD1 GLY 1429 HA2 -0.82 0.40 0.97 -0.51 4.01 4.04 1u1iD1 GLY 1429 HA3 -1.03 0.04 0.15 -0.51 4.01 2.66 1u1iD1 GLU 1430 H -0.54 0.10 0.08 -0.55 8.60 7.69 1u1iD1 GLU 1430 HA -0.42 0.17 0.39 -0.75 4.29 3.68 1u1iD1 GLU 1430 HB2 -0.19 0.05 0.06 -0.04 2.09 1.96 1u1iD1 GLU 1430 HB3 -0.15 -0.13 0.15 -0.04 1.99 1.82 1u1iD1 GLU 1430 HG2 0.09 0.03 -0.15 -0.04 2.34 2.28 1u1iD1 GLU 1430 HG3 0.04 0.03 -0.09 -0.04 2.34 2.28 1u1iD1 THR 1431 H -0.18 0.11 0.01 -0.55 8.28 7.67 1u1iD1 THR 1431 HA -0.15 0.11 0.40 -0.75 4.39 3.99 1u1iD1 THR 1431 HB -0.17 -0.11 -0.04 -0.04 4.32 3.96 1u1iD1 THR 1431 HG23 -0.15 0.07 -0.10 -0.04 1.22 1.01 1u1iD1 LEU 1432 H -0.31 -0.17 -0.93 -0.55 8.37 6.42 1u1iD1 LEU 1432 HA -0.21 0.15 0.18 -0.75 4.35 3.72 1u1iD1 LEU 1432 HB2 -0.25 0.04 -0.58 -0.04 1.64 0.80 1u1iD1 LEU 1432 HB3 -0.39 0.00 -0.27 -0.04 1.64 0.94 1u1iD1 LEU 1432 HG -0.17 -0.06 -0.36 -0.04 1.64 1.02 1u1iD1 LEU 1432 HD13 -0.20 0.04 -0.01 -0.04 0.93 0.71 1u1iD1 LEU 1432 HD23 -0.10 0.02 -0.01 -0.04 0.89 0.77 1u1iD1 VAL 1433 H -0.27 0.62 -0.25 -0.55 8.24 7.78 1u1iD1 VAL 1433 HA -0.15 0.07 0.51 -0.75 4.13 3.81 1u1iD1 VAL 1433 HB -0.12 0.08 0.09 -0.04 2.12 2.13 1u1iD1 VAL 1433 HG13 -0.48 -0.03 -0.06 -0.04 0.97 0.37 1u1iD1 VAL 1433 HG23 -0.26 0.12 0.03 -0.04 0.95 0.80 1u1iD1 LYS 1434 H -0.08 0.34 -0.11 -0.55 8.42 8.02 1u1iD1 LYS 1434 HA 0.16 0.03 0.44 -0.75 4.32 4.20 1u1iD1 LYS 1434 HB2 -0.10 -0.07 0.00 -0.04 1.87 1.67 1u1iD1 LYS 1434 HB3 -0.25 0.14 0.03 -0.04 1.79 1.67 1u1iD1 LYS 1434 HG2 -1.13 -0.04 0.05 -0.04 1.46 0.31 1u1iD1 LYS 1434 HG3 -0.95 -0.04 -0.02 -0.04 1.46 0.41 1u1iD1 LYS 1434 HD2 -0.41 0.10 0.01 -0.04 1.69 1.34 1u1iD1 LYS 1434 HD3 -0.81 -0.03 -0.01 -0.04 1.68 0.79 1u1iD1 LYS 1434 HE2 -0.71 -0.06 -0.09 -0.04 2.99 2.09 1u1iD1 LYS 1434 HE3 -0.26 -0.10 -0.06 -0.04 2.99 2.53 1u1iD1 THR 1435 H -0.13 0.43 -0.36 -0.55 8.28 7.67 1u1iD1 THR 1435 HA -0.13 0.15 0.73 -0.75 4.39 4.39 1u1iD1 THR 1435 HB -0.09 -0.01 0.00 -0.04 4.32 4.18 1u1iD1 THR 1435 HG23 -0.15 0.10 -0.07 -0.04 1.22 1.06 1u1iD1 THR 1436 H -0.07 0.24 -0.47 -0.55 8.28 7.42 1u1iD1 THR 1436 HA -0.06 0.13 1.09 -0.75 4.39 4.80 1u1iD1 THR 1436 HB -0.09 0.05 0.09 -0.04 4.32 4.32 1u1iD1 THR 1436 HG23 -0.07 -0.02 0.05 -0.04 1.22 1.13 1u1iD1 LEU 1437 H -0.02 0.13 -0.03 -0.55 8.37 7.91 1u1iD1 LEU 1437 HA -0.23 0.19 0.80 -0.75 4.35 4.35 1u1iD1 LEU 1437 HB2 -0.12 0.01 -0.01 -0.04 1.64 1.49 1u1iD1 LEU 1437 HB3 0.14 0.10 0.07 -0.04 1.64 1.91 1u1iD1 LEU 1437 HG -0.53 -0.06 -0.04 -0.04 1.64 0.97 1u1iD1 LEU 1437 HD13 -0.39 0.00 -0.01 -0.04 0.93 0.50 1u1iD1 LEU 1437 HD23 0.16 -0.00 -0.14 -0.04 0.89 0.87 1u1iD1 ALA 1438 H 0.12 0.20 0.01 -0.55 8.40 8.18 1u1iD1 ALA 1438 HA 0.74 0.02 0.46 -0.75 4.34 4.81 1u1iD1 ALA 1438 HB3 -0.04 0.05 0.12 -0.04 1.41 1.50 1u1iD1 PRO 1439 HA -0.26 0.14 0.34 -0.51 4.44 4.16 1u1iD1 PRO 1439 HB2 -0.70 0.05 -0.15 -0.04 2.28 1.43 1u1iD1 PRO 1439 HB3 -0.37 0.06 0.07 -0.04 2.02 1.74 1u1iD1 PRO 1439 HG2 -0.10 0.02 -0.04 -0.04 2.03 1.87 1u1iD1 PRO 1439 HG3 -0.11 0.09 0.03 -0.04 2.03 2.00 1u1iD1 PRO 1439 HD2 -0.17 0.07 -0.66 -0.04 3.68 2.88 1u1iD1 PRO 1439 HD3 -0.10 0.09 -0.10 -0.04 3.65 3.50 1u1iD1 MET 1440 H -0.53 0.27 -0.81 -0.55 8.47 6.85 1u1iD1 MET 1440 HA -0.46 0.03 0.39 -0.75 4.52 3.73 1u1iD1 MET 1440 HB2 -0.64 0.04 0.16 -0.04 2.15 1.67 1u1iD1 MET 1440 HB3 -1.49 0.00 0.17 -0.04 2.03 0.67 1u1iD1 MET 1440 HG2 -0.57 -0.02 -0.15 -0.04 2.63 1.84 1u1iD1 MET 1440 HG3 -0.31 -0.03 0.01 -0.04 2.56 2.19 1u1iD1 MET 1440 HE3 -0.93 -0.00 -0.02 -0.04 2.10 1.10 1u1iD1 PHE 1441 H -0.81 0.35 -0.05 -0.55 8.34 7.27 1u1iD1 PHE 1441 HA -0.15 0.01 0.25 -0.75 4.62 3.97 1u1iD1 PHE 1441 HB2 -0.05 0.10 0.00 -0.04 3.15 3.16 1u1iD1 PHE 1441 HB3 -0.13 0.00 -0.09 -0.04 3.06 2.81 1u1iD1 PHE 1441 HD2 -0.43 0.08 0.06 -0.04 7.28 6.96 1u1iD1 PHE 1441 HE2 -0.54 -0.06 -0.15 -0.04 7.38 6.59 1u1iD1 PHE 1441 HZ -0.70 -0.05 -0.09 -0.04 7.32 6.43 1u1iD1 ALA 1442 H 0.03 0.24 -0.25 -0.55 8.40 7.88 1u1iD1 ALA 1442 HA 0.16 0.09 0.60 -0.75 4.34 4.44 1u1iD1 ALA 1442 HB3 0.04 0.04 0.10 -0.04 1.41 1.54 1u1iD1 TYR 1443 H -0.09 0.71 -0.05 -0.55 8.29 8.31 1u1iD1 TYR 1443 HA 0.01 -0.02 0.44 -0.75 4.56 4.24 1u1iD1 TYR 1443 HB2 -0.06 0.31 0.26 -0.04 3.06 3.53 1u1iD1 TYR 1443 HB3 -0.03 -0.11 0.05 -0.04 2.98 2.86 1u1iD1 TYR 1443 HD2 -0.03 -0.05 -0.01 -0.04 7.15 7.02 1u1iD1 TYR 1443 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 1u1iD1 ARG 1444 H 0.10 0.17 -0.50 -0.55 8.46 7.68 1u1iD1 ARG 1444 HA 0.07 0.17 0.80 -0.75 4.34 4.62 1u1iD1 ARG 1444 HB2 0.05 0.02 -0.00 -0.04 1.90 1.92 1u1iD1 ARG 1444 HB3 0.06 -0.06 0.07 -0.04 1.80 1.83 1u1iD1 ARG 1444 HG2 0.06 0.02 -0.28 -0.04 1.67 1.43 1u1iD1 ARG 1444 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.53 1u1iD1 ARG 1444 HD2 0.02 -0.05 -0.00 -0.04 3.22 3.14 1u1iD1 ARG 1444 HD3 0.02 0.04 0.03 -0.04 3.22 3.28 1u1iD1 ASN 1445 H 0.11 0.15 -0.27 -0.55 8.53 7.98 1u1iD1 ASN 1445 HA 0.10 0.06 0.33 -0.75 4.76 4.50 1u1iD1 ASN 1445 HB2 0.07 0.01 -0.33 -0.04 2.88 2.59 1u1iD1 ASN 1445 HB3 0.07 0.16 0.13 -0.04 2.79 3.11 1u1iD1 ASN 1445 HD21 0.04 -0.06 0.02 -0.04 7.03 6.99 1u1iD1 ASN 1445 HD22 0.05 -0.00 0.00 -0.04 7.74 7.75 1u1iD1 MET 1446 H 0.13 0.71 0.16 -0.55 8.47 8.93 1u1iD1 MET 1446 HA 0.11 0.11 0.80 -0.75 4.52 4.78 1u1iD1 MET 1446 HB2 0.21 -0.12 -0.00 -0.04 2.15 2.20 1u1iD1 MET 1446 HB3 0.28 0.17 0.10 -0.04 2.03 2.54 1u1iD1 MET 1446 HG2 0.15 0.04 -0.21 -0.04 2.63 2.57 1u1iD1 MET 1446 HG3 0.15 0.00 -0.03 -0.04 2.56 2.64 1u1iD1 MET 1446 HE3 0.12 -0.01 -0.07 -0.04 2.10 2.09 1u1iD1 GLU 1447 H 0.05 0.22 0.21 -0.55 8.60 8.52 1u1iD1 GLU 1447 HA -0.11 0.17 0.69 -0.75 4.29 4.29 1u1iD1 GLU 1447 HB2 -0.11 0.05 0.05 -0.04 2.09 2.04 1u1iD1 GLU 1447 HB3 -0.04 -0.08 0.05 -0.04 1.99 1.87 1u1iD1 GLU 1447 HG2 -0.06 0.00 -0.21 -0.04 2.34 2.03 1u1iD1 GLU 1447 HG3 -0.45 0.03 0.00 -0.04 2.34 1.88 1u1iD1 VAL 1448 H 0.38 0.22 0.05 -0.55 8.24 8.34 1u1iD1 VAL 1448 HA 0.05 0.16 0.97 -0.75 4.13 4.55 1u1iD1 VAL 1448 HB 0.31 0.02 0.09 -0.04 2.12 2.50 1u1iD1 VAL 1448 HG13 0.17 -0.01 -0.25 -0.04 0.97 0.84 1u1iD1 VAL 1448 HG23 -0.10 0.01 -0.13 -0.04 0.95 0.70 1u1iD1 VAL 1449 H 0.01 0.50 0.31 -0.55 8.24 8.51 1u1iD1 VAL 1449 HA 0.08 0.06 0.50 -0.75 4.13 4.01 1u1iD1 VAL 1449 HB -0.06 0.11 0.03 -0.04 2.12 2.16 1u1iD1 VAL 1449 HG13 0.01 -0.02 0.04 -0.04 0.97 0.95 1u1iD1 VAL 1449 HG23 -0.08 -0.01 -0.08 -0.04 0.95 0.74 1u1iD1 GLY 1450 H 0.05 0.24 0.07 -0.55 8.43 8.24 1u1iD1 GLY 1450 HA2 0.22 0.30 0.49 -0.51 4.01 4.51 1u1iD1 GLY 1450 HA3 0.15 -0.01 0.40 -0.51 4.01 4.05 1u1iD1 TRP 1451 H 0.30 0.51 0.26 -0.55 7.97 8.49 1u1iD1 TRP 1451 HA -0.05 0.27 1.16 -0.75 4.62 5.26 1u1iD1 TRP 1451 HB2 -0.02 -0.02 -0.11 -0.04 3.23 3.03 1u1iD1 TRP 1451 HB3 0.01 -0.02 0.09 -0.04 3.23 3.28 1u1iD1 TRP 1451 HD1 0.05 0.05 -0.41 -0.04 7.22 6.87 1u1iD1 TRP 1451 HE1 0.17 -0.05 -0.10 -0.04 10.20 10.18 1u1iD1 TRP 1451 HE3 -0.08 0.00 -0.08 -0.04 7.59 7.40 1u1iD1 TRP 1451 HZ2 0.35 -0.03 -0.09 -0.04 7.44 7.63 1u1iD1 TRP 1451 HZ3 0.11 0.01 -0.01 -0.04 7.13 7.20 1u1iD1 TRP 1451 HH2 0.23 -0.08 -0.09 -0.04 7.19 7.21 1u1iD1 MET 1452 H 0.12 0.70 0.41 -0.55 8.47 9.16 1u1iD1 MET 1452 HA 0.26 0.19 1.08 -0.75 4.52 5.30 1u1iD1 MET 1452 HB2 0.27 0.01 0.03 -0.04 2.15 2.41 1u1iD1 MET 1452 HB3 0.29 -0.05 0.22 -0.04 2.03 2.44 1u1iD1 MET 1452 HG2 0.20 0.02 -0.32 -0.04 2.63 2.50 1u1iD1 MET 1452 HG3 0.15 -0.01 -0.06 -0.04 2.56 2.60 1u1iD1 MET 1452 HE3 0.17 -0.02 -0.24 -0.04 2.10 1.96 1u1iD1 SER 1453 H 0.22 0.69 0.29 -0.55 8.46 9.12 1u1iD1 SER 1453 HA 0.22 0.17 1.02 -0.75 4.49 5.14 1u1iD1 SER 1453 HB2 0.10 0.17 0.28 -0.04 3.95 4.46 1u1iD1 SER 1453 HB3 0.08 -0.13 0.12 -0.04 3.93 3.96 1u1iD1 TYR 1454 H 0.26 0.67 0.21 -0.55 8.29 8.88 1u1iD1 TYR 1454 HA 0.09 0.18 1.23 -0.75 4.56 5.30 1u1iD1 TYR 1454 HB2 0.08 -0.02 -0.01 -0.04 3.06 3.06 1u1iD1 TYR 1454 HB3 0.12 -0.03 0.20 -0.04 2.98 3.24 1u1iD1 TYR 1454 HD2 0.02 -0.04 -0.05 -0.04 7.15 7.04 1u1iD1 TYR 1454 HE2 0.02 -0.03 -0.09 -0.04 6.85 6.71 1u1iD1 ASN 1455 H -0.19 0.94 0.42 -0.55 8.53 9.16 1u1iD1 ASN 1455 HA 0.03 0.21 1.05 -0.75 4.76 5.30 1u1iD1 ASN 1455 HB2 -0.06 -0.01 0.20 -0.04 2.88 2.97 1u1iD1 ASN 1455 HB3 -0.00 -0.04 0.07 -0.04 2.79 2.77 1u1iD1 ASN 1455 HD21 0.02 -0.04 -0.17 -0.04 7.03 6.79 1u1iD1 ASN 1455 HD22 0.00 0.27 -0.09 -0.04 7.74 7.89 1u1iD1 ILE 1456 H 0.02 0.65 0.45 -0.55 8.25 8.82 1u1iD1 ILE 1456 HA -0.04 0.17 0.95 -0.75 4.18 4.51 1u1iD1 ILE 1456 HB -0.07 -0.05 -0.01 -0.04 1.89 1.72 1u1iD1 ILE 1456 HG12 0.14 -0.00 -0.20 -0.04 1.49 1.39 1u1iD1 ILE 1456 HG13 0.07 0.39 0.22 -0.04 1.21 1.85 1u1iD1 ILE 1456 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.83 1u1iD1 ILE 1456 HD13 -0.09 -0.02 -0.06 -0.04 0.88 0.67 1u1iD1 LEU 1457 H 0.09 0.66 0.38 -0.55 8.37 8.96 1u1iD1 LEU 1457 HA 0.08 0.12 0.32 -0.75 4.35 4.12 1u1iD1 LEU 1457 HB2 0.06 0.25 0.07 -0.04 1.64 1.98 1u1iD1 LEU 1457 HB3 0.05 0.36 0.49 -0.04 1.64 2.50 1u1iD1 LEU 1457 HG 0.06 -0.00 -0.08 -0.04 1.64 1.58 1u1iD1 LEU 1457 HD13 0.06 0.00 -0.33 -0.04 0.93 0.62 1u1iD1 LEU 1457 HD23 0.07 -0.03 -0.15 -0.04 0.89 0.74 1u1iD1 GLY 1458 H 0.06 0.30 0.19 -0.55 8.43 8.44 1u1iD1 GLY 1458 HA2 0.21 -0.02 0.44 -0.51 4.01 4.13 1u1iD1 GLY 1458 HA3 0.08 0.03 0.10 -0.51 4.01 3.71 1u1iD1 ASP 1459 H 0.07 0.20 -0.03 -0.55 8.40 8.10 1u1iD1 ASP 1459 HA 0.00 0.26 0.51 -0.75 4.63 4.66 1u1iD1 ASP 1459 HB2 0.06 -0.02 -0.04 -0.04 2.71 2.67 1u1iD1 ASP 1459 HB3 0.10 -0.26 0.21 -0.04 2.70 2.71 1u1iD1 TYR 1460 H 0.20 0.09 0.12 -0.55 8.29 8.15 1u1iD1 TYR 1460 HA 0.07 0.29 0.73 -0.75 4.56 4.89 1u1iD1 TYR 1460 HB2 0.10 -0.07 0.10 -0.04 3.06 3.15 1u1iD1 TYR 1460 HB3 0.07 -0.01 0.02 -0.04 2.98 3.02 1u1iD1 TYR 1460 HD2 0.16 -0.04 0.02 -0.04 7.15 7.24 1u1iD1 TYR 1460 HE2 0.03 0.04 -0.06 -0.04 6.85 6.82 1u1iD1 ASP 1461 H 0.14 -0.01 -0.09 -0.55 8.40 7.89 1u1iD1 ASP 1461 HA 0.10 0.14 0.49 -0.75 4.63 4.60 1u1iD1 ASP 1461 HB2 0.09 -0.07 0.07 -0.04 2.71 2.75 1u1iD1 ASP 1461 HB3 0.08 0.04 -0.03 -0.04 2.70 2.75 1u1iD1 GLY 1462 H 0.11 -0.02 -0.28 -0.55 8.43 7.69 1u1iD1 GLY 1462 HA2 0.10 0.13 0.16 -0.51 4.01 3.88 1u1iD1 GLY 1462 HA3 0.17 0.18 0.02 -0.51 4.01 3.87 1u1iD1 LYS 1463 H 0.10 -0.05 -1.04 -0.55 8.42 6.88 1u1iD1 LYS 1463 HA -0.15 0.13 0.34 -0.75 4.32 3.89 1u1iD1 LYS 1463 HB2 0.09 -0.05 0.03 -0.04 1.87 1.90 1u1iD1 LYS 1463 HB3 0.02 0.02 -0.02 -0.04 1.79 1.76 1u1iD1 LYS 1463 HG2 -0.07 -0.03 0.06 -0.04 1.46 1.37 1u1iD1 LYS 1463 HG3 0.05 0.48 0.13 -0.04 1.46 2.07 1u1iD1 LYS 1463 HD2 -0.19 -0.16 0.07 -0.04 1.69 1.37 1u1iD1 LYS 1463 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 1u1iD1 LYS 1463 HE2 -0.09 -0.01 0.02 -0.04 2.99 2.87 1u1iD1 LYS 1463 HE3 -0.07 0.12 0.06 -0.04 2.99 3.05 1u1iD1 VAL 1464 H 0.07 0.32 -0.08 -0.55 8.24 8.00 1u1iD1 VAL 1464 HA 0.01 0.10 0.37 -0.75 4.13 3.85 1u1iD1 VAL 1464 HB 0.05 0.10 0.00 -0.04 2.12 2.23 1u1iD1 VAL 1464 HG13 0.03 -0.09 -0.09 -0.04 0.97 0.78 1u1iD1 VAL 1464 HG23 0.08 0.09 -0.00 -0.04 0.95 1.07 1u1iD1 LEU 1465 H 0.03 0.25 -0.80 -0.55 8.37 7.31 1u1iD1 LEU 1465 HA 0.02 0.06 0.51 -0.75 4.35 4.18 1u1iD1 LEU 1465 HB2 0.05 0.02 -0.06 -0.04 1.64 1.61 1u1iD1 LEU 1465 HB3 0.03 -0.01 0.07 -0.04 1.64 1.69 1u1iD1 LEU 1465 HG 0.05 0.29 -0.08 -0.04 1.64 1.86 1u1iD1 LEU 1465 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.81 1u1iD1 LEU 1465 HD23 0.03 -0.07 -0.40 -0.04 0.89 0.41 1u1iD1 SER 1466 H -0.03 0.24 -0.48 -0.55 8.46 7.65 1u1iD1 SER 1466 HA -0.01 0.12 0.83 -0.75 4.49 4.68 1u1iD1 SER 1466 HB2 -0.19 -0.03 0.18 -0.04 3.95 3.87 1u1iD1 SER 1466 HB3 -0.12 0.22 0.24 -0.04 3.93 4.22 1u1iD1 ALA 1467 H -0.01 0.11 0.02 -0.55 8.40 7.97 1u1iD1 ALA 1467 HA -0.00 0.19 0.72 -0.75 4.34 4.50 1u1iD1 ALA 1467 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.48 1u1iD1 ARG 1468 H 0.01 0.22 0.16 -0.55 8.46 8.30 1u1iD1 ARG 1468 HA 0.01 0.16 0.53 -0.75 4.34 4.29 1u1iD1 ARG 1468 HB2 0.01 0.02 0.13 -0.04 1.90 2.02 1u1iD1 ARG 1468 HB3 0.01 0.02 0.12 -0.04 1.80 1.91 1u1iD1 ARG 1468 HG2 0.02 0.02 -0.01 -0.04 1.67 1.66 1u1iD1 ARG 1468 HG3 0.02 0.07 -0.00 -0.04 1.67 1.72 1u1iD1 ARG 1468 HD2 0.03 0.05 0.03 -0.04 3.22 3.29 1u1iD1 ARG 1468 HD3 0.02 0.02 0.04 -0.04 3.22 3.26 1u1iD1 ASP 1469 H 0.01 0.05 -0.22 -0.55 8.40 7.69 1u1iD1 ASP 1469 HA 0.01 0.17 0.48 -0.75 4.63 4.53 1u1iD1 ASP 1469 HB2 0.01 -0.03 0.17 -0.04 2.71 2.81 1u1iD1 ASP 1469 HB3 0.01 -0.13 0.18 -0.04 2.70 2.72 1u1iD1 ASN 1470 H 0.02 0.12 -0.00 -0.55 8.53 8.11 1u1iD1 ASN 1470 HA 0.02 0.09 0.27 -0.75 4.76 4.39 1u1iD1 ASN 1470 HB2 0.03 0.10 -0.12 -0.04 2.88 2.85 1u1iD1 ASN 1470 HB3 0.03 -0.08 -0.12 -0.04 2.79 2.57 1u1iD1 ASN 1470 HD21 0.01 0.01 0.20 -0.04 7.03 7.21 1u1iD1 ASN 1470 HD22 0.02 0.15 -0.13 -0.04 7.74 7.74 1u1iD1 LYS 1471 H 0.01 0.02 -0.78 -0.55 8.42 7.11 1u1iD1 LYS 1471 HA 0.01 0.07 0.52 -0.75 4.32 4.16 1u1iD1 LYS 1471 HB2 0.01 0.46 0.15 -0.04 1.87 2.46 1u1iD1 LYS 1471 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1u1iD1 LYS 1471 HG2 0.01 -0.10 -0.05 -0.04 1.46 1.28 1u1iD1 LYS 1471 HG3 0.02 -0.09 0.05 -0.04 1.46 1.40 1u1iD1 LYS 1471 HD2 0.02 0.14 0.04 -0.04 1.69 1.86 1u1iD1 LYS 1471 HD3 0.02 0.08 -0.35 -0.04 1.68 1.39 1u1iD1 LYS 1471 HE2 0.02 -0.07 -0.12 -0.04 2.99 2.78 1u1iD1 LYS 1471 HE3 0.02 -0.10 -0.05 -0.04 2.99 2.82 1u1iD1 GLU 1472 H 0.01 0.45 -0.16 -0.55 8.60 8.35 1u1iD1 GLU 1472 HA 0.00 0.05 0.38 -0.75 4.29 3.96 1u1iD1 GLU 1472 HB2 0.01 0.37 0.28 -0.04 2.09 2.71 1u1iD1 GLU 1472 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 1u1iD1 GLU 1472 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 1u1iD1 GLU 1472 HG3 0.00 -0.02 0.09 -0.04 2.34 2.38 1u1iD1 SER 1473 H 0.01 0.14 -0.28 -0.55 8.46 7.77 1u1iD1 SER 1473 HA -0.01 0.07 0.28 -0.75 4.49 4.07 1u1iD1 SER 1473 HB2 0.01 -0.00 -0.07 -0.04 3.95 3.84 1u1iD1 SER 1473 HB3 0.00 0.18 -0.09 -0.04 3.93 3.97 1u1iD1 LYS 1474 H -0.00 0.22 -0.29 -0.55 8.42 7.79 1u1iD1 LYS 1474 HA -0.02 0.04 0.29 -0.75 4.32 3.87 1u1iD1 LYS 1474 HB2 0.00 -0.03 0.07 -0.04 1.87 1.87 1u1iD1 LYS 1474 HB3 -0.00 0.10 0.09 -0.04 1.79 1.94 1u1iD1 LYS 1474 HG2 -0.01 -0.01 -0.18 -0.04 1.46 1.22 1u1iD1 LYS 1474 HG3 -0.03 0.02 -0.09 -0.04 1.46 1.32 1u1iD1 LYS 1474 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1u1iD1 LYS 1474 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 1u1iD1 LYS 1474 HE2 -0.05 0.08 -0.05 -0.04 2.99 2.93 1u1iD1 LYS 1474 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1u1iD1 VAL 1475 H -0.01 0.49 -0.12 -0.55 8.24 8.04 1u1iD1 VAL 1475 HA -0.03 -0.03 0.35 -0.75 4.13 3.67 1u1iD1 VAL 1475 HB -0.01 0.14 0.11 -0.04 2.12 2.32 1u1iD1 VAL 1475 HG13 -0.01 0.00 -0.22 -0.04 0.97 0.71 1u1iD1 VAL 1475 HG23 -0.00 -0.02 -0.06 -0.04 0.95 0.83 1u1iD1 LEU 1476 H -0.02 0.78 -0.06 -0.55 8.37 8.53 1u1iD1 LEU 1476 HA -0.04 -0.02 0.39 -0.75 4.35 3.93 1u1iD1 LEU 1476 HB2 -0.03 0.16 0.08 -0.04 1.64 1.82 1u1iD1 LEU 1476 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.54 1u1iD1 LEU 1476 HG -0.01 0.21 0.05 -0.04 1.64 1.85 1u1iD1 LEU 1476 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.71 1u1iD1 LEU 1476 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1u1iD1 SER 1477 H -0.04 0.37 -0.53 -0.55 8.46 7.71 1u1iD1 SER 1477 HA -0.06 0.06 0.29 -0.75 4.49 4.02 1u1iD1 SER 1477 HB2 -0.05 0.25 0.12 -0.04 3.95 4.23 1u1iD1 SER 1477 HB3 -0.07 -0.07 -0.13 -0.04 3.93 3.63 1u1iD1 LYS 1478 H -0.07 0.43 -0.27 -0.55 8.42 7.95 1u1iD1 LYS 1478 HA -0.12 0.15 0.75 -0.75 4.32 4.35 1u1iD1 LYS 1478 HB2 -0.09 -0.01 -0.06 -0.04 1.87 1.67 1u1iD1 LYS 1478 HB3 -0.10 -0.15 0.06 -0.04 1.79 1.56 1u1iD1 LYS 1478 HG2 -0.06 0.10 0.01 -0.04 1.46 1.47 1u1iD1 LYS 1478 HG3 -0.05 0.47 0.24 -0.04 1.46 2.08 1u1iD1 LYS 1478 HD2 -0.03 -0.06 -0.14 -0.04 1.69 1.42 1u1iD1 LYS 1478 HD3 -0.03 0.00 -0.06 -0.04 1.68 1.55 1u1iD1 LYS 1478 HE2 -0.06 -0.00 -0.04 -0.04 2.99 2.84 1u1iD1 LYS 1478 HE3 -0.07 -0.04 -0.05 -0.04 2.99 2.80 1u1iD1 ASP 1479 H -0.08 0.28 -0.20 -0.55 8.40 7.85 1u1iD1 ASP 1479 HA -0.13 0.09 0.49 -0.75 4.63 4.32 1u1iD1 ASP 1479 HB2 -0.06 0.07 0.07 -0.04 2.71 2.75 1u1iD1 ASP 1479 HB3 -0.07 0.04 0.12 -0.04 2.70 2.76 1u1iD1 LYS 1480 H -0.08 0.58 0.15 -0.55 8.42 8.52 1u1iD1 LYS 1480 HA -0.08 0.02 0.32 -0.75 4.32 3.83 1u1iD1 LYS 1480 HB2 -0.07 0.10 0.08 -0.04 1.87 1.94 1u1iD1 LYS 1480 HB3 -0.06 0.01 -0.04 -0.04 1.79 1.66 1u1iD1 LYS 1480 HG2 -0.05 -0.01 0.01 -0.04 1.46 1.38 1u1iD1 LYS 1480 HG3 -0.05 -0.03 0.05 -0.04 1.46 1.39 1u1iD1 LYS 1480 HD2 -0.06 -0.09 0.17 -0.04 1.69 1.67 1u1iD1 LYS 1480 HD3 -0.05 0.11 0.05 -0.04 1.68 1.75 1u1iD1 LYS 1480 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 1u1iD1 LYS 1480 HE3 -0.04 -0.04 0.04 -0.04 2.99 2.91 1u1iD1 VAL 1481 H -0.12 0.10 -0.69 -0.55 8.24 6.99 1u1iD1 VAL 1481 HA -0.11 0.06 0.22 -0.75 4.13 3.54 1u1iD1 VAL 1481 HB -0.19 0.17 -0.23 -0.04 2.12 1.82 1u1iD1 VAL 1481 HG13 -0.21 -0.02 -0.34 -0.04 0.97 0.35 1u1iD1 VAL 1481 HG23 -0.13 0.03 0.01 -0.04 0.95 0.82 1u1iD1 LEU 1482 H -0.21 0.36 -0.27 -0.55 8.37 7.71 1u1iD1 LEU 1482 HA -0.25 -0.01 0.27 -0.75 4.35 3.60 1u1iD1 LEU 1482 HB2 -0.26 0.12 0.12 -0.04 1.64 1.58 1u1iD1 LEU 1482 HB3 -0.16 0.04 0.04 -0.04 1.64 1.52 1u1iD1 LEU 1482 HG -0.13 0.00 -0.06 -0.04 1.64 1.41 1u1iD1 LEU 1482 HD13 -0.61 -0.02 -0.00 -0.04 0.93 0.26 1u1iD1 LEU 1482 HD23 -0.07 0.00 -0.05 -0.04 0.89 0.73 1u1iD1 GLU 1483 H -0.13 0.26 -0.12 -0.55 8.60 8.07 1u1iD1 GLU 1483 HA -0.15 0.32 0.35 -0.75 4.29 4.05 1u1iD1 GLU 1483 HB2 -0.08 0.27 0.17 -0.04 2.09 2.41 1u1iD1 GLU 1483 HB3 -0.06 -0.04 -0.03 -0.04 1.99 1.82 1u1iD1 GLU 1483 HG2 -0.03 -0.03 -0.12 -0.04 2.34 2.11 1u1iD1 GLU 1483 HG3 -0.06 0.11 -0.12 -0.04 2.34 2.23 1u1iD1 LYS 1484 H -0.09 0.32 -0.11 -0.55 8.42 7.98 1u1iD1 LYS 1484 HA -0.05 0.03 0.43 -0.75 4.32 3.97 1u1iD1 LYS 1484 HB2 -0.04 0.05 0.19 -0.04 1.87 2.03 1u1iD1 LYS 1484 HB3 -0.04 -0.04 0.12 -0.04 1.79 1.79 1u1iD1 LYS 1484 HG2 -0.07 -0.01 0.04 -0.04 1.46 1.37 1u1iD1 LYS 1484 HG3 -0.07 0.12 -0.01 -0.04 1.46 1.46 1u1iD1 LYS 1484 HD2 -0.06 -0.02 -0.08 -0.04 1.69 1.50 1u1iD1 LYS 1484 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.58 1u1iD1 LYS 1484 HE2 -0.03 0.01 0.06 -0.04 2.99 2.99 1u1iD1 LYS 1484 HE3 -0.04 -0.04 0.02 -0.04 2.99 2.89 1u1iD1 MET 1485 H -0.12 0.65 -0.48 -0.55 8.47 7.97 1u1iD1 MET 1485 HA -0.05 0.11 0.96 -0.75 4.52 4.79 1u1iD1 MET 1485 HB2 -0.13 0.24 0.09 -0.04 2.15 2.32 1u1iD1 MET 1485 HB3 -0.09 -0.11 -0.01 -0.04 2.03 1.78 1u1iD1 MET 1485 HG2 -0.05 -0.10 0.06 -0.04 2.63 2.49 1u1iD1 MET 1485 HG3 -0.09 0.06 -0.13 -0.04 2.56 2.36 1u1iD1 MET 1485 HE3 -0.19 0.03 -0.19 -0.04 2.10 1.70 1u1iD1 LEU 1486 H -0.14 0.30 0.08 -0.55 8.37 8.06 1u1iD1 LEU 1486 HA -0.00 0.16 0.76 -0.75 4.35 4.52 1u1iD1 LEU 1486 HB2 -0.88 -0.09 -0.01 -0.04 1.64 0.63 1u1iD1 LEU 1486 HB3 -0.03 -0.01 0.12 -0.04 1.64 1.68 1u1iD1 LEU 1486 HG -0.15 -0.08 -0.50 -0.04 1.64 0.86 1u1iD1 LEU 1486 HD13 -0.41 0.01 -0.13 -0.04 0.93 0.36 1u1iD1 LEU 1486 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.72 1u1iD1 GLY 1487 H -0.08 0.46 0.31 -0.55 8.43 8.57 1u1iD1 GLY 1487 HA2 0.01 -0.02 0.38 -0.51 4.01 3.86 1u1iD1 GLY 1487 HA3 0.08 0.06 0.37 -0.51 4.01 4.00 1u1iD1 TYR 1488 H -0.31 0.16 -0.52 -0.55 8.29 7.07 1u1iD1 TYR 1488 HA 0.01 0.20 0.94 -0.75 4.56 4.96 1u1iD1 TYR 1488 HB2 0.03 -0.10 0.06 -0.04 3.06 3.00 1u1iD1 TYR 1488 HB3 0.02 0.02 0.00 -0.04 2.98 2.99 1u1iD1 TYR 1488 HD2 0.03 0.07 -0.09 -0.04 7.15 7.13 1u1iD1 TYR 1488 HE2 0.05 -0.00 0.08 -0.04 6.85 6.93 1u1iD1 SER 1489 H 0.18 0.15 0.05 -0.55 8.46 8.29 1u1iD1 SER 1489 HA -0.03 0.25 1.03 -0.75 4.49 4.99 1u1iD1 SER 1489 HB2 0.00 0.01 -0.10 -0.04 3.95 3.82 1u1iD1 SER 1489 HB3 0.05 -0.05 0.11 -0.04 3.93 4.00 1u1iD1 PRO 1490 HA 0.18 0.08 0.55 -0.51 4.44 4.74 1u1iD1 PRO 1490 HB2 0.18 -0.03 -0.34 -0.04 2.28 2.04 1u1iD1 PRO 1490 HB3 0.20 0.65 -0.01 -0.04 2.02 2.81 1u1iD1 PRO 1490 HG2 0.06 -0.03 -0.09 -0.04 2.03 1.92 1u1iD1 PRO 1490 HG3 0.07 0.01 -0.07 -0.04 2.03 2.00 1u1iD1 PRO 1490 HD2 -0.07 0.06 0.11 -0.04 3.68 3.74 1u1iD1 PRO 1490 HD3 -0.16 0.14 -0.19 -0.04 3.65 3.40 1u1iD1 TYR 1491 H 0.24 0.23 0.14 -0.55 8.29 8.35 1u1iD1 TYR 1491 HA 0.06 0.02 0.49 -0.75 4.56 4.37 1u1iD1 TYR 1491 HB2 0.06 0.02 0.22 -0.04 3.06 3.32 1u1iD1 TYR 1491 HB3 0.08 0.02 0.26 -0.04 2.98 3.30 1u1iD1 TYR 1491 HD2 0.06 -0.03 -0.10 -0.04 7.15 7.04 1u1iD1 TYR 1491 HE2 0.05 -0.04 -0.06 -0.04 6.85 6.76 1u1iD1 SER 1492 H -0.26 0.15 0.26 -0.55 8.46 8.06 1u1iD1 SER 1492 HA 0.11 0.22 1.22 -0.75 4.49 5.28 1u1iD1 SER 1492 HB2 -0.02 0.15 -0.05 -0.04 3.95 3.98 1u1iD1 SER 1492 HB3 -0.07 -0.07 0.01 -0.04 3.93 3.75 1u1iD1 ILE 1493 H 0.12 0.54 0.33 -0.55 8.25 8.69 1u1iD1 ILE 1493 HA 0.01 0.12 0.79 -0.75 4.18 4.36 1u1iD1 ILE 1493 HB 0.18 -0.00 0.18 -0.04 1.89 2.21 1u1iD1 ILE 1493 HG12 0.17 -0.00 -0.01 -0.04 1.49 1.61 1u1iD1 ILE 1493 HG13 0.12 0.07 -0.35 -0.04 1.21 1.01 1u1iD1 ILE 1493 HG23 0.13 -0.01 -0.16 -0.04 0.93 0.85 1u1iD1 ILE 1493 HD13 0.33 0.00 -0.09 -0.04 0.88 1.09 1u1iD1 THR 1494 H 0.04 0.28 0.14 -0.55 8.28 8.20 1u1iD1 THR 1494 HA 0.09 0.30 0.99 -0.75 4.39 5.02 1u1iD1 THR 1494 HB -0.00 -0.02 0.04 -0.04 4.32 4.30 1u1iD1 THR 1494 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1u1iD1 GLU 1495 H 0.10 0.69 0.39 -0.55 8.60 9.23 1u1iD1 GLU 1495 HA 0.05 0.11 0.88 -0.75 4.29 4.58 1u1iD1 GLU 1495 HB2 0.32 -0.00 -0.02 -0.04 2.09 2.35 1u1iD1 GLU 1495 HB3 0.17 0.01 -0.05 -0.04 1.99 2.08 1u1iD1 GLU 1495 HG2 0.15 0.04 0.03 -0.04 2.34 2.52 1u1iD1 GLU 1495 HG3 0.11 0.09 0.09 -0.04 2.34 2.59 1u1iD1 ILE 1496 H -0.00 0.23 0.19 -0.55 8.25 8.12 1u1iD1 ILE 1496 HA -0.12 0.16 0.99 -0.75 4.18 4.45 1u1iD1 ILE 1496 HB -0.00 -0.01 0.09 -0.04 1.89 1.93 1u1iD1 ILE 1496 HG12 -0.01 -0.05 -0.08 -0.04 1.49 1.31 1u1iD1 ILE 1496 HG13 -0.03 0.05 -0.13 -0.04 1.21 1.06 1u1iD1 ILE 1496 HG23 0.02 -0.00 -0.24 -0.04 0.93 0.67 1u1iD1 ILE 1496 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1u1iD1 GLN 1497 H -0.12 0.35 0.14 -0.55 8.47 8.29 1u1iD1 GLN 1497 HA 0.05 0.20 1.10 -0.75 4.36 4.95 1u1iD1 GLN 1497 HB2 -0.35 0.06 -0.08 -0.04 2.15 1.74 1u1iD1 GLN 1497 HB3 0.05 -0.02 -0.06 -0.04 2.02 1.96 1u1iD1 GLN 1497 HG2 0.13 0.00 -0.05 -0.04 2.40 2.45 1u1iD1 GLN 1497 HG3 0.23 -0.01 -0.02 -0.04 2.39 2.55 1u1iD1 GLN 1497 HE21 0.10 -0.01 0.17 -0.04 6.97 7.18 1u1iD1 GLN 1497 HE22 0.09 0.05 0.15 -0.04 7.69 7.94 1u1iD1 TYR 1498 H 0.20 0.19 0.18 -0.55 8.29 8.30 1u1iD1 TYR 1498 HA 0.05 0.11 0.53 -0.75 4.56 4.49 1u1iD1 TYR 1498 HB2 0.02 0.10 0.16 -0.04 3.06 3.30 1u1iD1 TYR 1498 HB3 0.01 -0.01 0.21 -0.04 2.98 3.15 1u1iD1 TYR 1498 HD2 -0.00 -0.01 -0.05 -0.04 7.15 7.05 1u1iD1 TYR 1498 HE2 -0.03 0.10 0.02 -0.04 6.85 6.89 1u1iD1 PHE 1499 H 0.02 0.38 -0.08 -0.55 8.34 8.11 1u1iD1 PHE 1499 HA -0.26 0.19 0.56 -0.75 4.62 4.36 1u1iD1 PHE 1499 HB2 -0.05 0.11 -0.03 -0.04 3.15 3.14 1u1iD1 PHE 1499 HB3 -0.06 -0.14 0.11 -0.04 3.06 2.93 1u1iD1 PHE 1499 HD2 -0.03 -0.09 -0.08 -0.04 7.28 7.04 1u1iD1 PHE 1499 HE2 -0.01 0.02 -0.04 -0.04 7.38 7.32 1u1iD1 PHE 1499 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 1u1iD1 PRO 1500 HA -0.15 0.02 0.32 -0.51 4.44 4.12 1u1iD1 PRO 1500 HB2 -0.14 0.08 -0.04 -0.04 2.28 2.14 1u1iD1 PRO 1500 HB3 -0.25 0.10 0.09 -0.04 2.02 1.91 1u1iD1 PRO 1500 HG2 -0.32 -0.01 0.08 -0.04 2.03 1.74 1u1iD1 PRO 1500 HG3 -0.37 0.12 0.04 -0.04 2.03 1.78 1u1iD1 PRO 1500 HD2 -0.69 0.18 0.09 -0.04 3.68 3.22 1u1iD1 PRO 1500 HD3 -1.59 0.18 -0.08 -0.04 3.65 2.12 1u1iD1 SER 1501 H -0.14 0.16 -0.17 -0.55 8.46 7.77 1u1iD1 SER 1501 HA -0.01 0.11 0.29 -0.75 4.49 4.12 1u1iD1 SER 1501 HB2 -0.05 0.01 0.07 -0.04 3.95 3.94 1u1iD1 SER 1501 HB3 0.17 -0.02 -0.01 -0.04 3.93 4.03 1u1iD1 LEU 1502 H 0.20 0.15 -0.42 -0.55 8.37 7.75 1u1iD1 LEU 1502 HA 0.04 0.17 0.60 -0.75 4.35 4.40 1u1iD1 LEU 1502 HB2 0.09 0.02 0.02 -0.04 1.64 1.73 1u1iD1 LEU 1502 HB3 0.02 0.08 -0.04 -0.04 1.64 1.66 1u1iD1 LEU 1502 HG -0.04 -0.08 -0.05 -0.04 1.64 1.43 1u1iD1 LEU 1502 HD13 -0.13 0.04 -0.02 -0.04 0.93 0.77 1u1iD1 LEU 1502 HD23 -0.04 0.02 0.01 -0.04 0.89 0.84 1u1iD1 VAL 1503 H 0.03 0.33 -0.24 -0.55 8.24 7.81 1u1iD1 VAL 1503 HA 0.03 -0.05 0.26 -0.75 4.13 3.61 1u1iD1 VAL 1503 HB 0.01 0.10 0.07 -0.04 2.12 2.26 1u1iD1 VAL 1503 HG13 0.03 -0.04 0.07 -0.04 0.97 0.99 1u1iD1 VAL 1503 HG23 -0.00 0.08 -0.16 -0.04 0.95 0.82 1u1iD1 ASP 1504 H 0.02 0.26 0.27 -0.55 8.40 8.39 1u1iD1 ASP 1504 HA 0.03 -0.02 0.68 -0.75 4.63 4.56 1u1iD1 ASP 1504 HB2 -0.01 0.02 0.20 -0.04 2.71 2.88 1u1iD1 ASP 1504 HB3 -0.03 0.12 0.09 -0.04 2.70 2.84 1u1iD1 ASN 1505 H 0.01 0.66 -0.10 -0.55 8.53 8.54 1u1iD1 ASN 1505 HA -0.02 -0.01 0.15 -0.75 4.76 4.13 1u1iD1 ASN 1505 HB2 -0.02 0.06 0.16 -0.04 2.88 3.04 1u1iD1 ASN 1505 HB3 -0.01 -0.06 0.20 -0.04 2.79 2.88 1u1iD1 ASN 1505 HD21 -0.10 0.02 -0.30 -0.04 7.03 6.62 1u1iD1 ASN 1505 HD22 -0.07 -0.03 -0.32 -0.04 7.74 7.27 1u1iD1 LYS 1506 H 0.06 0.33 0.57 -0.55 8.42 8.83 1u1iD1 LYS 1506 HA 0.07 0.08 0.50 -0.75 4.32 4.22 1u1iD1 LYS 1506 HB2 0.11 -0.13 0.23 -0.04 1.87 2.04 1u1iD1 LYS 1506 HB3 0.24 -0.04 0.20 -0.04 1.79 2.15 1u1iD1 LYS 1506 HG2 0.13 0.07 -0.14 -0.04 1.46 1.48 1u1iD1 LYS 1506 HG3 0.08 0.00 -0.01 -0.04 1.46 1.49 1u1iD1 LYS 1506 HD2 0.07 -0.05 -0.00 -0.04 1.69 1.66 1u1iD1 LYS 1506 HD3 0.13 -0.06 -0.00 -0.04 1.68 1.70 1u1iD1 LYS 1506 HE2 0.02 0.05 -0.06 -0.04 2.99 2.96 1u1iD1 LYS 1506 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1u1iD1 THR 1507 H 0.05 0.49 0.53 -0.55 8.28 8.79 1u1iD1 THR 1507 HA 0.06 0.44 1.24 -0.75 4.39 5.38 1u1iD1 THR 1507 HB -0.02 -0.04 0.19 -0.04 4.32 4.40 1u1iD1 THR 1507 HG23 -0.20 0.00 -0.06 -0.04 1.22 0.92 1u1iD1 ALA 1508 H -0.01 0.46 0.43 -0.55 8.40 8.73 1u1iD1 ALA 1508 HA 0.14 0.34 1.10 -0.75 4.34 5.16 1u1iD1 ALA 1508 HB3 0.12 -0.03 -0.04 -0.04 1.41 1.42 1u1iD1 PHE 1509 H 0.34 0.67 0.36 -0.55 8.34 9.16 1u1iD1 PHE 1509 HA -0.01 0.19 1.02 -0.75 4.62 5.06 1u1iD1 PHE 1509 HB2 0.11 -0.03 0.21 -0.04 3.15 3.40 1u1iD1 PHE 1509 HB3 0.02 0.03 0.06 -0.04 3.06 3.13 1u1iD1 PHE 1509 HD2 0.04 0.06 -0.03 -0.04 7.28 7.31 1u1iD1 PHE 1509 HE2 -0.04 0.00 -0.10 -0.04 7.38 7.20 1u1iD1 PHE 1509 HZ -0.06 -0.01 -0.07 -0.04 7.32 7.14 1u1iD1 ASP 1510 H -0.30 0.67 0.40 -0.55 8.40 8.62 1u1iD1 ASP 1510 HA 0.06 0.45 1.10 -0.75 4.63 5.49 1u1iD1 ASP 1510 HB2 -1.68 -0.03 0.05 -0.04 2.71 1.01 1u1iD1 ASP 1510 HB3 -0.08 -0.01 0.09 -0.04 2.70 2.66 1u1iD1 PHE 1511 H -0.03 0.34 0.33 -0.55 8.34 8.42 1u1iD1 PHE 1511 HA -0.26 0.39 0.93 -0.75 4.62 4.93 1u1iD1 PHE 1511 HB2 -0.04 0.05 -0.07 -0.04 3.15 3.05 1u1iD1 PHE 1511 HB3 -0.06 -0.06 0.06 -0.04 3.06 2.96 1u1iD1 PHE 1511 HD2 -0.46 0.01 -0.10 -0.04 7.28 6.69 1u1iD1 PHE 1511 HE2 -0.32 -0.02 -0.09 -0.04 7.38 6.90 1u1iD1 PHE 1511 HZ -0.64 0.01 -0.09 -0.04 7.32 6.56 1u1iD1 VAL 1512 H -0.50 0.67 0.35 -0.55 8.24 8.22 1u1iD1 VAL 1512 HA -0.76 0.31 1.16 -0.75 4.13 4.09 1u1iD1 VAL 1512 HB -0.53 -0.02 0.11 -0.04 2.12 1.64 1u1iD1 VAL 1512 HG13 -0.98 0.01 -0.08 -0.04 0.97 -0.13 1u1iD1 VAL 1512 HG23 -1.08 0.01 -0.07 -0.04 0.95 -0.22 1u1iD1 HIS 1513 H -0.46 0.53 0.27 -0.55 8.41 8.21 1u1iD1 HIS 1513 HA -0.36 0.27 1.00 -0.75 4.63 4.79 1u1iD1 HIS 1513 HB2 -0.38 -0.01 0.08 -0.04 3.26 2.91 1u1iD1 HIS 1513 HB3 -0.13 -0.07 0.13 -0.04 3.20 3.08 1u1iD1 HIS 1513 HD2 0.02 -0.00 -0.06 -0.04 6.97 6.89 1u1iD1 HIS 1513 HE1 -0.01 -0.01 -0.15 -0.04 7.75 7.54 1u1iD1 PHE 1514 H -0.29 0.51 0.36 -0.55 8.34 8.37 1u1iD1 PHE 1514 HA -0.19 0.03 1.12 -0.75 4.62 4.83 1u1iD1 PHE 1514 HB2 -0.16 0.21 0.09 -0.04 3.15 3.26 1u1iD1 PHE 1514 HB3 -0.41 -0.08 -0.18 -0.04 3.06 2.35 1u1iD1 PHE 1514 HD2 -0.15 0.09 -0.21 -0.04 7.28 6.96 1u1iD1 PHE 1514 HE2 0.06 0.01 -0.24 -0.04 7.38 7.17 1u1iD1 PHE 1514 HZ 0.09 -0.00 -0.11 -0.04 7.32 7.25 1u1iD1 LYS 1515 H 0.07 0.57 0.28 -0.55 8.42 8.79 1u1iD1 LYS 1515 HA -0.14 0.30 0.62 -0.75 4.32 4.35 1u1iD1 LYS 1515 HB2 -0.08 -0.07 -0.06 -0.04 1.87 1.62 1u1iD1 LYS 1515 HB3 -0.02 -0.10 0.09 -0.04 1.79 1.72 1u1iD1 LYS 1515 HG2 -0.04 0.04 -0.14 -0.04 1.46 1.27 1u1iD1 LYS 1515 HG3 -0.09 0.14 -0.31 -0.04 1.46 1.16 1u1iD1 LYS 1515 HD2 -0.07 -0.02 -0.06 -0.04 1.69 1.50 1u1iD1 LYS 1515 HD3 -0.05 -0.05 -0.05 -0.04 1.68 1.50 1u1iD1 LYS 1515 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.85 1u1iD1 LYS 1515 HE3 -0.05 -0.05 0.07 -0.04 2.99 2.92 1u1iD1 GLY 1516 H -0.04 0.48 0.12 -0.55 8.43 8.45 1u1iD1 GLY 1516 HA2 0.11 0.24 0.93 -0.51 4.01 4.78 1u1iD1 GLY 1516 HA3 0.08 0.02 0.36 -0.51 4.01 3.97 1u1iD1 PHE 1517 H 0.23 0.16 0.16 -0.55 8.34 8.33 1u1iD1 PHE 1517 HA 0.01 0.06 0.44 -0.75 4.62 4.38 1u1iD1 PHE 1517 HB2 0.02 0.04 0.19 -0.04 3.15 3.36 1u1iD1 PHE 1517 HB3 0.01 0.00 0.10 -0.04 3.06 3.12 1u1iD1 PHE 1517 HD2 0.01 0.01 0.03 -0.04 7.28 7.28 1u1iD1 PHE 1517 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1u1iD1 PHE 1517 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 1u1iD1 LEU 1518 H -0.24 0.16 0.21 -0.55 8.37 7.95 1u1iD1 LEU 1518 HA -0.20 0.02 0.38 -0.75 4.35 3.80 1u1iD1 LEU 1518 HB2 -0.06 0.25 0.08 -0.04 1.64 1.86 1u1iD1 LEU 1518 HB3 -0.11 -0.01 0.16 -0.04 1.64 1.63 1u1iD1 LEU 1518 HG -0.42 -0.03 -0.34 -0.04 1.64 0.81 1u1iD1 LEU 1518 HD13 -0.11 0.00 -0.02 -0.04 0.93 0.76 1u1iD1 LEU 1518 HD23 -0.59 -0.01 0.06 -0.04 0.89 0.31 1u1iD1 GLY 1519 H -0.02 0.58 -0.46 -0.55 8.43 7.98 1u1iD1 GLY 1519 HA2 -0.04 0.01 0.24 -0.51 4.01 3.70 1u1iD1 GLY 1519 HA3 -0.05 0.10 0.52 -0.51 4.01 4.07 1u1iD1 LYS 1520 H -0.02 0.24 -0.22 -0.55 8.42 7.87 1u1iD1 LYS 1520 HA -0.05 0.06 0.44 -0.75 4.32 4.01 1u1iD1 LYS 1520 HB2 -0.01 0.01 0.03 -0.04 1.87 1.86 1u1iD1 LYS 1520 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 1u1iD1 LYS 1520 HG2 -0.07 0.30 -0.31 -0.04 1.46 1.35 1u1iD1 LYS 1520 HG3 -0.03 -0.06 0.05 -0.04 1.46 1.38 1u1iD1 LYS 1520 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1u1iD1 LYS 1520 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1u1iD1 LYS 1520 HE2 -0.00 -0.06 -0.00 -0.04 2.99 2.88 1u1iD1 LYS 1520 HE3 -0.04 -0.04 -0.08 -0.04 2.99 2.78 1u1iD1 LEU 1521 H -0.09 0.07 0.23 -0.55 8.37 8.03 1u1iD1 LEU 1521 HA -0.29 0.26 0.70 -0.75 4.35 4.27 1u1iD1 LEU 1521 HB2 -0.12 -0.06 0.11 -0.04 1.64 1.54 1u1iD1 LEU 1521 HB3 -0.56 -0.01 0.05 -0.04 1.64 1.08 1u1iD1 LEU 1521 HG -0.20 0.06 -0.06 -0.04 1.64 1.40 1u1iD1 LEU 1521 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.82 1u1iD1 LEU 1521 HD23 -0.64 -0.01 -0.15 -0.04 0.89 0.05 1u1iD1 MET 1522 H -0.48 0.41 0.43 -0.55 8.47 8.29 1u1iD1 MET 1522 HA -0.16 0.10 0.85 -0.75 4.52 4.56 1u1iD1 MET 1522 HB2 -1.02 0.07 -0.09 -0.04 2.15 1.07 1u1iD1 MET 1522 HB3 -0.67 -0.02 0.01 -0.04 2.03 1.31 1u1iD1 MET 1522 HG2 -0.11 -0.06 0.05 -0.04 2.63 2.47 1u1iD1 MET 1522 HG3 -0.17 0.24 -0.29 -0.04 2.56 2.30 1u1iD1 MET 1522 HE3 -0.19 0.01 -0.17 -0.04 2.10 1.70 1u1iD1 LYS 1523 H -0.00 0.17 0.21 -0.55 8.42 8.24 1u1iD1 LYS 1523 HA 0.03 0.37 1.39 -0.75 4.32 5.36 1u1iD1 LYS 1523 HB2 0.12 -0.02 0.04 -0.04 1.87 1.97 1u1iD1 LYS 1523 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.74 1u1iD1 LYS 1523 HG2 0.27 0.00 -0.09 -0.04 1.46 1.61 1u1iD1 LYS 1523 HG3 0.20 -0.02 -0.40 -0.04 1.46 1.20 1u1iD1 LYS 1523 HD2 0.10 0.00 -0.08 -0.04 1.69 1.68 1u1iD1 LYS 1523 HD3 0.14 -0.01 -0.07 -0.04 1.68 1.70 1u1iD1 LYS 1523 HE2 -0.10 -0.00 -0.08 -0.04 2.99 2.77 1u1iD1 LYS 1523 HE3 0.03 0.01 -0.10 -0.04 2.99 2.89 1u1iD1 PHE 1524 H -0.21 0.23 0.21 -0.55 8.34 8.02 1u1iD1 PHE 1524 HA 0.07 0.16 1.01 -0.75 4.62 5.10 1u1iD1 PHE 1524 HB2 0.30 0.08 -0.24 -0.04 3.15 3.25 1u1iD1 PHE 1524 HB3 -0.07 -0.03 0.10 -0.04 3.06 3.01 1u1iD1 PHE 1524 HD2 0.10 -0.04 -0.07 -0.04 7.28 7.23 1u1iD1 PHE 1524 HE2 0.15 -0.04 -0.07 -0.04 7.38 7.39 1u1iD1 PHE 1524 HZ 0.05 -0.03 -0.01 -0.04 7.32 7.29 1u1iD1 TYR 1525 H -0.44 0.22 0.22 -0.55 8.29 7.74 1u1iD1 TYR 1525 HA -0.07 0.28 1.22 -0.75 4.56 5.24 1u1iD1 TYR 1525 HB2 -0.11 -0.02 -0.01 -0.04 3.06 2.88 1u1iD1 TYR 1525 HB3 -0.04 0.05 0.12 -0.04 2.98 3.07 1u1iD1 TYR 1525 HD2 -0.02 0.04 -0.03 -0.04 7.15 7.11 1u1iD1 TYR 1525 HE2 -0.15 0.02 -0.09 -0.04 6.85 6.59 1u1iD1 PHE 1526 H -0.10 0.61 0.34 -0.55 8.34 8.64 1u1iD1 PHE 1526 HA -0.02 0.05 0.41 -0.75 4.62 4.30 1u1iD1 PHE 1526 HB2 0.09 0.02 0.11 -0.04 3.15 3.33 1u1iD1 PHE 1526 HB3 -0.03 0.19 0.01 -0.04 3.06 3.18 1u1iD1 PHE 1526 HD2 0.22 0.02 -0.37 -0.04 7.28 7.11 1u1iD1 PHE 1526 HE2 0.25 -0.02 -0.16 -0.04 7.38 7.40 1u1iD1 PHE 1526 HZ 0.38 -0.01 -0.17 -0.04 7.32 7.48 1u1iD1 ILE 1527 H 0.14 0.24 0.22 -0.55 8.25 8.30 1u1iD1 ILE 1527 HA -0.14 0.40 1.19 -0.75 4.18 4.88 1u1iD1 ILE 1527 HB -0.13 -0.04 0.10 -0.04 1.89 1.78 1u1iD1 ILE 1527 HG12 -0.32 0.02 0.03 -0.04 1.49 1.19 1u1iD1 ILE 1527 HG13 -0.05 -0.13 -0.30 -0.04 1.21 0.69 1u1iD1 ILE 1527 HG23 -0.71 0.04 -0.01 -0.04 0.93 0.22 1u1iD1 ILE 1527 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.79 1u1iD1 TRP 1528 H 0.11 0.46 0.35 -0.55 7.97 8.35 1u1iD1 TRP 1528 HA 0.02 0.14 0.84 -0.75 4.62 4.86 1u1iD1 TRP 1528 HB2 0.16 0.07 -0.09 -0.04 3.23 3.33 1u1iD1 TRP 1528 HB3 0.07 -0.07 0.11 -0.04 3.23 3.30 1u1iD1 TRP 1528 HD1 0.00 0.07 -0.15 -0.04 7.22 7.10 1u1iD1 TRP 1528 HE1 0.00 -0.05 -0.15 -0.04 10.20 9.97 1u1iD1 TRP 1528 HE3 0.03 0.04 -0.06 -0.04 7.59 7.56 1u1iD1 TRP 1528 HZ2 0.00 -0.03 -0.18 -0.04 7.44 7.19 1u1iD1 TRP 1528 HZ3 -0.01 0.05 -0.03 -0.04 7.13 7.09 1u1iD1 TRP 1528 HH2 -0.01 0.10 -0.01 -0.04 7.19 7.23 1u1iD1 ASP 1529 H -0.48 0.21 0.08 -0.55 8.40 7.66 1u1iD1 ASP 1529 HA -0.18 0.22 0.96 -0.75 4.63 4.88 1u1iD1 ASP 1529 HB2 -0.16 -0.00 -0.13 -0.04 2.71 2.38 1u1iD1 ASP 1529 HB3 -0.21 0.01 0.17 -0.04 2.70 2.63 1u1iD1 ALA 1530 H -0.21 0.65 0.07 -0.55 8.40 8.37 1u1iD1 ALA 1530 HA -0.20 0.14 0.46 -0.75 4.34 3.98 1u1iD1 ALA 1530 HB3 -0.44 0.02 -0.08 -0.04 1.41 0.87 1u1iD1 ILE 1531 H -0.06 0.24 0.14 -0.55 8.25 8.02 1u1iD1 ILE 1531 HA 0.00 0.28 0.69 -0.75 4.18 4.39 1u1iD1 ILE 1531 HB 0.00 0.01 0.19 -0.04 1.89 2.06 1u1iD1 ILE 1531 HG12 0.02 0.07 -0.00 -0.04 1.49 1.54 1u1iD1 ILE 1531 HG13 -0.03 0.02 -0.10 -0.04 1.21 1.06 1u1iD1 ILE 1531 HG23 -0.07 -0.10 -0.05 -0.04 0.93 0.67 1u1iD1 ILE 1531 HD13 -0.03 0.02 0.08 -0.04 0.88 0.91 1u1iD1 ASP 1532 H 0.05 0.45 0.38 -0.55 8.40 8.74 1u1iD1 ASP 1532 HA 0.14 0.12 0.36 -0.75 4.63 4.50 1u1iD1 ASP 1532 HB2 0.05 -0.06 0.21 -0.04 2.71 2.87 1u1iD1 ASP 1532 HB3 0.08 0.01 0.03 -0.04 2.70 2.79 1u1iD1 ALA 1533 H -0.05 0.07 -0.27 -0.55 8.40 7.60 1u1iD1 ALA 1533 HA -0.06 0.06 0.34 -0.75 4.34 3.93 1u1iD1 ALA 1533 HB3 -0.26 0.03 -0.03 -0.04 1.41 1.10 1u1iD1 ILE 1534 H 0.01 0.40 -0.29 -0.55 8.25 7.83 1u1iD1 ILE 1534 HA 0.04 0.26 1.02 -0.75 4.18 4.74 1u1iD1 ILE 1534 HB 0.04 -0.04 0.13 -0.04 1.89 1.98 1u1iD1 ILE 1534 HG12 0.14 0.07 0.05 -0.04 1.49 1.71 1u1iD1 ILE 1534 HG13 0.16 -0.12 -0.12 -0.04 1.21 1.09 1u1iD1 ILE 1534 HG23 0.06 0.03 -0.13 -0.04 0.93 0.84 1u1iD1 ILE 1534 HD13 0.16 0.14 0.12 -0.04 0.88 1.26 1u1iD1 VAL 1535 H 0.08 0.19 -0.02 -0.55 8.24 7.94 1u1iD1 VAL 1535 HA 0.09 0.24 0.71 -0.75 4.13 4.42 1u1iD1 VAL 1535 HB 0.18 0.10 0.10 -0.04 2.12 2.45 1u1iD1 VAL 1535 HG13 0.15 0.03 -0.05 -0.04 0.97 1.07 1u1iD1 VAL 1535 HG23 0.21 -0.01 -0.23 -0.04 0.95 0.88 1u1iD1 ALA 1536 H 0.06 0.06 -0.26 -0.55 8.40 7.71 1u1iD1 ALA 1536 HA 0.20 0.17 0.64 -0.75 4.34 4.59 1u1iD1 ALA 1536 HB3 0.08 -0.04 0.03 -0.04 1.41 1.43 1u1iD1 ALA 1537 H -0.02 0.13 -0.21 -0.55 8.40 7.75 1u1iD1 ALA 1537 HA -0.15 0.00 0.24 -0.75 4.34 3.69 1u1iD1 ALA 1537 HB3 -0.04 0.07 -0.05 -0.04 1.41 1.35 1u1iD1 PRO 1538 HA 0.08 0.07 0.52 -0.51 4.44 4.59 1u1iD1 PRO 1538 HB2 0.13 0.14 -0.08 -0.04 2.28 2.44 1u1iD1 PRO 1538 HB3 0.10 0.04 -0.07 -0.04 2.02 2.04 1u1iD1 PRO 1538 HG2 0.09 0.13 -0.03 -0.04 2.03 2.19 1u1iD1 PRO 1538 HG3 0.07 0.09 0.01 -0.04 2.03 2.16 1u1iD1 PRO 1538 HD2 0.06 0.08 -0.82 -0.04 3.68 2.97 1u1iD1 PRO 1538 HD3 0.04 0.18 -0.15 -0.04 3.65 3.68 1u1iD1 LEU 1539 H 0.05 0.63 -0.40 -0.55 8.37 8.10 1u1iD1 LEU 1539 HA 0.19 0.05 0.80 -0.75 4.35 4.64 1u1iD1 LEU 1539 HB2 0.22 0.13 0.08 -0.04 1.64 2.02 1u1iD1 LEU 1539 HB3 0.26 -0.05 0.18 -0.04 1.64 1.99 1u1iD1 LEU 1539 HG 0.15 0.20 0.04 -0.04 1.64 1.99 1u1iD1 LEU 1539 HD13 0.11 -0.01 0.04 -0.04 0.93 1.03 1u1iD1 LEU 1539 HD23 0.27 -0.06 -0.22 -0.04 0.89 0.84 1u1iD1 ILE 1540 H -0.05 0.25 -0.46 -0.55 8.25 7.44 1u1iD1 ILE 1540 HA -0.14 0.14 0.69 -0.75 4.18 4.11 1u1iD1 ILE 1540 HB -0.18 0.19 0.09 -0.04 1.89 1.95 1u1iD1 ILE 1540 HG12 -0.31 0.08 -0.18 -0.04 1.49 1.03 1u1iD1 ILE 1540 HG13 -0.42 -0.09 -0.18 -0.04 1.21 0.48 1u1iD1 ILE 1540 HG23 -0.18 -0.01 -0.17 -0.04 0.93 0.53 1u1iD1 ILE 1540 HD13 -0.92 -0.02 -0.40 -0.04 0.88 -0.50 1u1iD1 LEU 1541 H -0.05 0.13 -0.03 -0.55 8.37 7.88 1u1iD1 LEU 1541 HA -0.26 0.16 0.42 -0.75 4.35 3.91 1u1iD1 LEU 1541 HB2 0.19 0.05 -0.03 -0.04 1.64 1.81 1u1iD1 LEU 1541 HB3 -0.32 0.09 -0.01 -0.04 1.64 1.36 1u1iD1 LEU 1541 HG -0.09 -0.03 0.12 -0.04 1.64 1.59 1u1iD1 LEU 1541 HD13 0.21 0.01 -0.02 -0.04 0.93 1.10 1u1iD1 LEU 1541 HD23 -0.50 0.02 -0.12 -0.04 0.89 0.25 1u1iD1 ASP 1542 H 0.12 0.20 -0.19 -0.55 8.40 7.98 1u1iD1 ASP 1542 HA 0.32 0.10 0.43 -0.75 4.63 4.72 1u1iD1 ASP 1542 HB2 0.21 -0.05 0.18 -0.04 2.71 3.01 1u1iD1 ASP 1542 HB3 0.47 0.06 -0.04 -0.04 2.70 3.15 1u1iD1 ILE 1543 H -0.12 0.18 -0.37 -0.55 8.25 7.39 1u1iD1 ILE 1543 HA -0.14 0.07 0.26 -0.75 4.18 3.62 1u1iD1 ILE 1543 HB -0.07 0.05 -0.06 -0.04 1.89 1.77 1u1iD1 ILE 1543 HG12 -0.56 0.02 -0.03 -0.04 1.49 0.88 1u1iD1 ILE 1543 HG13 -0.84 -0.06 0.01 -0.04 1.21 0.28 1u1iD1 ILE 1543 HG23 0.05 0.00 -0.27 -0.04 0.93 0.67 1u1iD1 ILE 1543 HD13 -0.11 0.03 -0.01 -0.04 0.88 0.75 1u1iD1 ALA 1544 H 0.07 0.28 -0.55 -0.55 8.40 7.65 1u1iD1 ALA 1544 HA 0.14 0.03 0.24 -0.75 4.34 4.00 1u1iD1 ALA 1544 HB3 0.16 0.04 -0.01 -0.04 1.41 1.55 1u1iD1 ARG 1545 H 0.23 0.50 -0.31 -0.55 8.46 8.33 1u1iD1 ARG 1545 HA 0.15 0.07 0.36 -0.75 4.34 4.17 1u1iD1 ARG 1545 HB2 0.12 0.01 0.18 -0.04 1.90 2.17 1u1iD1 ARG 1545 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.73 1u1iD1 ARG 1545 HG2 0.09 0.07 -0.12 -0.04 1.67 1.67 1u1iD1 ARG 1545 HG3 0.51 0.08 0.00 -0.04 1.67 2.22 1u1iD1 ARG 1545 HD2 0.49 -0.11 -0.16 -0.04 3.22 3.40 1u1iD1 ARG 1545 HD3 0.25 -0.13 -0.11 -0.04 3.22 3.18 1u1iD1 PHE 1546 H 0.29 0.70 -0.21 -0.55 8.34 8.56 1u1iD1 PHE 1546 HA 0.28 0.02 0.41 -0.75 4.62 4.57 1u1iD1 PHE 1546 HB2 -0.00 -0.02 0.06 -0.04 3.15 3.14 1u1iD1 PHE 1546 HB3 0.16 -0.05 -0.10 -0.04 3.06 3.03 1u1iD1 PHE 1546 HD2 0.29 0.04 -0.26 -0.04 7.28 7.30 1u1iD1 PHE 1546 HE2 -0.18 -0.08 -0.12 -0.04 7.38 6.96 1u1iD1 PHE 1546 HZ -0.87 0.01 -0.17 -0.04 7.32 6.26 1u1iD1 LEU 1547 H 0.25 0.62 -0.25 -0.55 8.37 8.44 1u1iD1 LEU 1547 HA 0.26 -0.02 0.37 -0.75 4.35 4.20 1u1iD1 LEU 1547 HB2 0.16 0.06 0.05 -0.04 1.64 1.87 1u1iD1 LEU 1547 HB3 0.15 -0.01 -0.07 -0.04 1.64 1.67 1u1iD1 LEU 1547 HG 0.12 -0.00 -0.13 -0.04 1.64 1.58 1u1iD1 LEU 1547 HD13 0.08 -0.04 -0.36 -0.04 0.93 0.57 1u1iD1 LEU 1547 HD23 0.12 0.01 -0.09 -0.04 0.89 0.88 1u1iD1 LEU 1548 H 0.20 0.36 -0.34 -0.55 8.37 8.05 1u1iD1 LEU 1548 HA 0.11 0.10 0.55 -0.75 4.35 4.36 1u1iD1 LEU 1548 HB2 0.13 0.08 0.09 -0.04 1.64 1.90 1u1iD1 LEU 1548 HB3 0.15 -0.01 0.06 -0.04 1.64 1.80 1u1iD1 LEU 1548 HG 0.07 0.03 -0.11 -0.04 1.64 1.59 1u1iD1 LEU 1548 HD13 0.06 -0.02 0.01 -0.04 0.93 0.94 1u1iD1 LEU 1548 HD23 0.04 -0.01 0.04 -0.04 0.89 0.93 1u1iD1 PHE 1549 H 0.31 0.40 -0.03 -0.55 8.34 8.46 1u1iD1 PHE 1549 HA -0.06 0.04 0.31 -0.75 4.62 4.15 1u1iD1 PHE 1549 HB2 0.15 -0.01 0.11 -0.04 3.15 3.36 1u1iD1 PHE 1549 HB3 0.16 0.06 0.15 -0.04 3.06 3.39 1u1iD1 PHE 1549 HD2 0.25 -0.02 -0.05 -0.04 7.28 7.42 1u1iD1 PHE 1549 HE2 -0.83 0.03 -0.16 -0.04 7.38 6.38 1u1iD1 PHE 1549 HZ -0.80 0.01 -0.21 -0.04 7.32 6.28 1u1iD1 ALA 1550 H 0.48 0.39 -0.22 -0.55 8.40 8.51 1u1iD1 ALA 1550 HA -0.20 0.01 0.30 -0.75 4.34 3.69 1u1iD1 ALA 1550 HB3 0.60 -0.00 -0.00 -0.04 1.41 1.97 1u1iD1 LYS 1551 H 0.07 0.35 -0.46 -0.55 8.42 7.82 1u1iD1 LYS 1551 HA 0.00 0.12 0.52 -0.75 4.32 4.21 1u1iD1 LYS 1551 HB2 0.06 0.10 0.29 -0.04 1.87 2.28 1u1iD1 LYS 1551 HB3 0.00 0.09 0.27 -0.04 1.79 2.11 1u1iD1 LYS 1551 HG2 -0.00 0.00 0.14 -0.04 1.46 1.56 1u1iD1 LYS 1551 HG3 0.03 -0.00 0.16 -0.04 1.46 1.60 1u1iD1 LYS 1551 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.65 1u1iD1 LYS 1551 HD3 -0.02 -0.07 -0.00 -0.04 1.68 1.55 1u1iD1 LYS 1551 HE2 0.03 0.00 0.15 -0.04 2.99 3.13 1u1iD1 LYS 1551 HE3 0.01 0.04 0.16 -0.04 2.99 3.16 1u1iD1 LYS 1552 H -0.15 0.48 0.03 -0.55 8.42 8.24 1u1iD1 LYS 1552 HA -0.16 0.01 0.50 -0.75 4.32 3.92 1u1iD1 LYS 1552 HB2 -0.47 0.04 0.10 -0.04 1.87 1.50 1u1iD1 LYS 1552 HB3 -0.22 -0.08 0.19 -0.04 1.79 1.64 1u1iD1 LYS 1552 HG2 -0.07 -0.04 0.04 -0.04 1.46 1.35 1u1iD1 LYS 1552 HG3 -0.08 0.37 0.07 -0.04 1.46 1.78 1u1iD1 LYS 1552 HD2 0.03 -0.07 -0.17 -0.04 1.69 1.44 1u1iD1 LYS 1552 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 1u1iD1 LYS 1552 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.91 1u1iD1 LYS 1552 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1u1iD1 LYS 1553 H -0.29 0.25 -0.82 -0.55 8.42 7.00 1u1iD1 LYS 1553 HA -0.34 0.17 0.92 -0.75 4.32 4.31 1u1iD1 LYS 1553 HB2 -0.60 -0.00 0.06 -0.04 1.87 1.29 1u1iD1 LYS 1553 HB3 -0.41 -0.10 0.16 -0.04 1.79 1.40 1u1iD1 LYS 1553 HG2 -1.45 -0.05 -0.21 -0.04 1.46 -0.28 1u1iD1 LYS 1553 HG3 -0.79 0.17 0.07 -0.04 1.46 0.86 1u1iD1 LYS 1553 HD2 -0.38 -0.12 0.24 -0.04 1.69 1.40 1u1iD1 LYS 1553 HD3 -0.67 0.24 -0.26 -0.04 1.68 0.94 1u1iD1 LYS 1553 HE2 -0.73 -0.20 0.00 -0.04 2.99 2.02 1u1iD1 LYS 1553 HE3 -0.24 0.72 0.20 -0.04 2.99 3.62 1u1iD1 GLY 1554 H -0.15 0.48 0.08 -0.55 8.43 8.29 1u1iD1 GLY 1554 HA2 -0.07 0.04 0.38 -0.51 4.01 3.86 1u1iD1 GLY 1554 HA3 -0.07 0.02 0.65 -0.51 4.01 4.09 1u1iD1 VAL 1555 H -0.06 0.41 0.09 -0.55 8.24 8.13 1u1iD1 VAL 1555 HA 0.05 -0.05 0.25 -0.75 4.13 3.62 1u1iD1 VAL 1555 HB 0.11 0.10 -0.12 -0.04 2.12 2.16 1u1iD1 VAL 1555 HG13 0.22 -0.05 -0.21 -0.04 0.97 0.89 1u1iD1 VAL 1555 HG23 0.13 -0.03 -0.01 -0.04 0.95 1.00 1u1iD1 LYS 1556 H 0.08 0.18 0.13 -0.55 8.42 8.25 1u1iD1 LYS 1556 HA 0.07 0.03 -0.03 -0.75 4.32 3.63 1u1iD1 LYS 1556 HB2 0.02 0.17 -0.58 -0.04 1.87 1.44 1u1iD1 LYS 1556 HB3 0.02 0.13 -0.36 -0.04 1.79 1.54 1u1iD1 LYS 1556 HG2 0.03 -0.11 -0.39 -0.04 1.46 0.94 1u1iD1 LYS 1556 HG3 0.01 -0.04 -0.12 -0.04 1.46 1.28 1u1iD1 LYS 1556 HD2 -0.00 0.09 0.06 -0.04 1.69 1.80 1u1iD1 LYS 1556 HD3 0.00 0.13 -0.01 -0.04 1.68 1.76 1u1iD1 LYS 1556 HE2 0.01 0.07 -0.01 -0.04 2.99 3.02 1u1iD1 LYS 1556 HE3 0.02 -0.11 -0.04 -0.04 2.99 2.82 1u1iD1 GLY 1557 H 0.08 0.78 -0.01 -0.55 8.43 8.74 1u1iD1 GLY 1557 HA2 0.17 -0.03 0.38 -0.51 4.01 4.02 1u1iD1 GLY 1557 HA3 0.11 0.09 0.62 -0.51 4.01 4.31 1u1iD1 VAL 1558 H 0.22 0.04 0.15 -0.55 8.24 8.10 1u1iD1 VAL 1558 HA -0.26 0.68 0.56 -0.75 4.13 4.35 1u1iD1 VAL 1558 HB -0.08 -0.02 0.05 -0.04 2.12 2.03 1u1iD1 VAL 1558 HG13 -0.34 -0.02 -0.05 -0.04 0.97 0.52 1u1iD1 VAL 1558 HG23 0.06 -0.01 0.12 -0.04 0.95 1.09 1u1iD1 VAL 1559 H -0.05 0.23 0.01 -0.55 8.24 7.87 1u1iD1 VAL 1559 HA -0.05 0.15 0.59 -0.75 4.13 4.06 1u1iD1 VAL 1559 HB -0.19 -0.09 0.07 -0.04 2.12 1.87 1u1iD1 VAL 1559 HG13 -0.39 -0.01 -0.10 -0.04 0.97 0.43 1u1iD1 VAL 1559 HG23 0.06 0.05 -0.16 -0.04 0.95 0.86 1u1iD1 LYS 1560 H -0.07 0.62 0.10 -0.55 8.42 8.52 1u1iD1 LYS 1560 HA -0.10 0.17 0.32 -0.75 4.32 3.95 1u1iD1 LYS 1560 HB2 -0.03 -0.03 0.01 -0.04 1.87 1.77 1u1iD1 LYS 1560 HB3 -0.04 -0.02 -0.01 -0.04 1.79 1.69 1u1iD1 LYS 1560 HG2 -0.02 0.06 0.06 -0.04 1.46 1.52 1u1iD1 LYS 1560 HG3 -0.05 -0.02 0.00 -0.04 1.46 1.35 1u1iD1 LYS 1560 HD2 -0.00 0.13 0.22 -0.04 1.69 2.00 1u1iD1 LYS 1560 HD3 0.02 -0.07 0.06 -0.04 1.68 1.64 1u1iD1 LYS 1560 HE2 -0.00 -0.11 0.06 -0.04 2.99 2.89 1u1iD1 LYS 1560 HE3 0.02 0.14 0.07 -0.04 2.99 3.17 1u1iD1 GLU 1561 H -0.29 0.12 -0.52 -0.55 8.60 7.37 1u1iD1 GLU 1561 HA -0.09 0.11 0.39 -0.75 4.29 3.95 1u1iD1 GLU 1561 HB2 -0.80 0.06 -0.04 -0.04 2.09 1.26 1u1iD1 GLU 1561 HB3 -0.12 -0.01 0.02 -0.04 1.99 1.83 1u1iD1 GLU 1561 HG2 0.26 0.03 -0.03 -0.04 2.34 2.56 1u1iD1 GLU 1561 HG3 0.05 -0.01 -0.08 -0.04 2.34 2.26 1u1iD1 MET 1562 H -0.22 0.51 -0.57 -0.55 8.47 7.65 1u1iD1 MET 1562 HA -0.07 0.16 0.74 -0.75 4.52 4.60 1u1iD1 MET 1562 HB2 -0.15 0.21 -0.03 -0.04 2.15 2.14 1u1iD1 MET 1562 HB3 0.06 -0.07 0.06 -0.04 2.03 2.03 1u1iD1 MET 1562 HG2 -0.47 0.01 -0.12 -0.04 2.63 2.01 1u1iD1 MET 1562 HG3 -0.75 -0.01 -0.20 -0.04 2.56 1.55 1u1iD1 MET 1562 HE3 -0.03 0.03 -0.12 -0.04 2.10 1.93 1u1iD1 ALA 1563 H 0.01 0.31 -0.31 -0.55 8.40 7.87 1u1iD1 ALA 1563 HA 0.16 0.02 0.31 -0.75 4.34 4.08 1u1iD1 ALA 1563 HB3 0.02 0.06 0.01 -0.04 1.41 1.47 1u1iD1 PHE 1564 H 0.17 0.11 -0.52 -0.55 8.34 7.55 1u1iD1 PHE 1564 HA -0.08 0.07 0.23 -0.75 4.62 4.08 1u1iD1 PHE 1564 HB2 -0.09 0.05 -0.25 -0.04 3.15 2.82 1u1iD1 PHE 1564 HB3 -0.30 0.01 -0.13 -0.04 3.06 2.60 1u1iD1 PHE 1564 HD2 -0.65 -0.02 -0.11 -0.04 7.28 6.46 1u1iD1 PHE 1564 HE2 -0.18 -0.05 -0.04 -0.04 7.38 7.07 1u1iD1 PHE 1564 HZ -0.12 -0.03 -0.02 -0.04 7.32 7.11 1u1iD1 PHE 1565 H 0.19 0.30 -0.55 -0.55 8.34 7.72 1u1iD1 PHE 1565 HA -0.58 0.19 0.75 -0.75 4.62 4.23 1u1iD1 PHE 1565 HB2 -0.85 0.09 -0.05 -0.04 3.15 2.30 1u1iD1 PHE 1565 HB3 -0.69 -0.10 0.04 -0.04 3.06 2.27 1u1iD1 PHE 1565 HD2 -0.11 0.14 -0.01 -0.04 7.28 7.26 1u1iD1 PHE 1565 HE2 -0.19 -0.03 -0.06 -0.04 7.38 7.06 1u1iD1 PHE 1565 HZ -0.47 -0.01 -0.14 -0.04 7.32 6.66 1u1iD1 PHE 1566 H 0.11 0.46 -0.12 -0.55 8.34 8.24 1u1iD1 PHE 1566 HA -0.18 0.10 0.89 -0.75 4.62 4.67 1u1iD1 PHE 1566 HB2 -0.09 -0.01 -0.34 -0.04 3.15 2.67 1u1iD1 PHE 1566 HB3 -0.14 0.59 -0.36 -0.04 3.06 3.11 1u1iD1 PHE 1566 HD2 -0.10 -0.00 -0.54 -0.04 7.28 6.60 1u1iD1 PHE 1566 HE2 -0.04 0.01 -0.30 -0.04 7.38 7.01 1u1iD1 PHE 1566 HZ -0.08 0.03 -0.08 -0.04 7.32 7.15 1u1iD1 LYS 1567 H -0.04 0.61 0.16 -0.55 8.42 8.60 1u1iD1 LYS 1567 HA -0.08 0.18 0.68 -0.75 4.32 4.34 1u1iD1 LYS 1567 HB2 -0.09 0.07 -0.05 -0.04 1.87 1.76 1u1iD1 LYS 1567 HB3 -0.12 -0.08 0.00 -0.04 1.79 1.55 1u1iD1 LYS 1567 HG2 -0.16 -0.16 -0.18 -0.04 1.46 0.93 1u1iD1 LYS 1567 HG3 -0.11 0.27 -0.11 -0.04 1.46 1.47 1u1iD1 LYS 1567 HD2 -0.10 0.04 -0.17 -0.04 1.69 1.42 1u1iD1 LYS 1567 HD3 -0.12 -0.18 -0.10 -0.04 1.68 1.23 1u1iD1 LYS 1567 HE2 -0.15 -0.10 0.05 -0.04 2.99 2.75 1u1iD1 LYS 1567 HE3 -0.14 0.08 -0.16 -0.04 2.99 2.73 1u1iD1 SER 1568 H 0.02 0.34 -0.15 -0.55 8.46 8.13 1u1iD1 SER 1568 HA -0.05 0.18 0.81 -0.75 4.49 4.67 1u1iD1 SER 1568 HB2 -0.04 -0.05 -0.09 -0.04 3.95 3.72 1u1iD1 SER 1568 HB3 -0.06 -0.07 0.13 -0.04 3.93 3.88 1u1iD1 PRO 1569 HA -0.07 0.03 0.29 -0.51 4.44 4.17 1u1iD1 PRO 1569 HB2 -0.03 -0.03 -0.09 -0.04 2.28 2.09 1u1iD1 PRO 1569 HB3 -0.01 -0.05 -0.01 -0.04 2.02 1.92 1u1iD1 PRO 1569 HG2 -0.02 0.06 -0.15 -0.04 2.03 1.88 1u1iD1 PRO 1569 HG3 0.02 0.26 -0.09 -0.04 2.03 2.17 1u1iD1 PRO 1569 HD2 -0.04 0.06 -0.07 -0.04 3.68 3.58 1u1iD1 PRO 1569 HD3 -0.03 0.22 -0.94 -0.04 3.65 2.86 1u1iD1 MET 1570 H -0.19 0.21 0.25 -0.55 8.47 8.20 1u1iD1 MET 1570 HA -0.10 0.03 0.57 -0.75 4.52 4.27 1u1iD1 MET 1570 HB2 -0.24 -0.09 0.19 -0.04 2.15 1.97 1u1iD1 MET 1570 HB3 -0.18 -0.00 -0.05 -0.04 2.03 1.76 1u1iD1 MET 1570 HG2 -0.11 -0.00 0.05 -0.04 2.63 2.53 1u1iD1 MET 1570 HG3 -0.15 0.13 0.01 -0.04 2.56 2.50 1u1iD1 MET 1570 HE3 -0.06 -0.04 -0.38 -0.04 2.10 1.59 1u1iD1 ASP 1571 H -0.07 0.14 0.20 -0.55 8.40 8.13 1u1iD1 ASP 1571 HA -0.04 -0.01 0.32 -0.75 4.63 4.15 1u1iD1 ASP 1571 HB2 -0.06 0.13 -0.38 -0.04 2.71 2.35 1u1iD1 ASP 1571 HB3 -0.03 0.00 0.21 -0.04 2.70 2.85 1u1iD1 THR 1572 H -0.04 0.38 -0.27 -0.55 8.28 7.80 1u1iD1 THR 1572 HA -0.02 0.12 0.73 -0.75 4.39 4.47 1u1iD1 THR 1572 HB -0.03 0.12 -0.30 -0.04 4.32 4.06 1u1iD1 THR 1572 HG23 -0.03 0.02 -0.29 -0.04 1.22 0.88 1u1iD1 ASN 1573 H -0.01 0.09 0.13 -0.55 8.53 8.19 1u1iD1 ASN 1573 HA -0.02 0.24 0.75 -0.75 4.76 4.96 1u1iD1 ASN 1573 HB2 -0.01 -0.02 0.02 -0.04 2.88 2.83 1u1iD1 ASN 1573 HB3 -0.01 0.02 0.07 -0.04 2.79 2.83 1u1iD1 ASN 1573 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.89 1u1iD1 ASN 1573 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.62 1u1iD1 VAL 1574 H -0.01 0.02 -0.02 -0.55 8.24 7.68 1u1iD1 VAL 1574 HA 0.00 0.08 0.62 -0.75 4.13 4.08 1u1iD1 VAL 1574 HB 0.01 0.02 0.10 -0.04 2.12 2.20 1u1iD1 VAL 1574 HG13 0.03 0.01 -0.29 -0.04 0.97 0.68 1u1iD1 VAL 1574 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.90 1u1iD1 ILE 1575 H -0.02 0.22 0.16 -0.55 8.25 8.06 1u1iD1 ILE 1575 HA -0.02 0.26 0.71 -0.75 4.18 4.37 1u1iD1 ILE 1575 HB -0.05 0.01 0.01 -0.04 1.89 1.82 1u1iD1 ILE 1575 HG12 -0.04 -0.03 -0.36 -0.04 1.49 1.02 1u1iD1 ILE 1575 HG13 -0.06 0.01 -0.09 -0.04 1.21 1.03 1u1iD1 ILE 1575 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.64 1u1iD1 ILE 1575 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.72 1u1iD1 ASN 1576 H -0.00 0.03 0.07 -0.55 8.53 8.08 1u1iD1 ASN 1576 HA -0.01 0.22 0.50 -0.75 4.76 4.71 1u1iD1 ASN 1576 HB2 0.01 0.13 0.18 -0.04 2.88 3.15 1u1iD1 ASN 1576 HB3 0.04 -0.06 0.17 -0.04 2.79 2.90 1u1iD1 ASN 1576 HD21 0.22 0.02 -0.00 -0.04 7.03 7.22 1u1iD1 ASN 1576 HD22 0.09 0.11 0.05 -0.04 7.74 7.94 1u1iD1 THR 1577 H 0.01 0.49 0.27 -0.55 8.28 8.50 1u1iD1 THR 1577 HA 0.15 0.13 0.31 -0.75 4.39 4.22 1u1iD1 THR 1577 HB 0.05 -0.06 0.11 -0.04 4.32 4.38 1u1iD1 THR 1577 HG23 0.19 0.01 -0.04 -0.04 1.22 1.34 1u1iD1 HIS 1578 H 0.17 0.16 -0.10 -0.55 8.41 8.10 1u1iD1 HIS 1578 HA 0.09 0.07 0.40 -0.75 4.63 4.44 1u1iD1 HIS 1578 HB2 0.05 0.03 0.10 -0.04 3.26 3.40 1u1iD1 HIS 1578 HB3 0.08 0.01 -0.01 -0.04 3.20 3.23 1u1iD1 HIS 1578 HD2 0.03 0.02 -0.03 -0.04 6.97 6.96 1u1iD1 HIS 1578 HE1 0.07 0.02 -0.01 -0.04 7.75 7.78 1u1iD1 GLU 1579 H 0.11 0.11 -0.36 -0.55 8.60 7.92 1u1iD1 GLU 1579 HA -0.04 0.04 0.46 -0.75 4.29 4.00 1u1iD1 GLU 1579 HB2 0.05 0.05 0.11 -0.04 2.09 2.26 1u1iD1 GLU 1579 HB3 0.03 -0.00 -0.08 -0.04 1.99 1.89 1u1iD1 GLU 1579 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1u1iD1 GLU 1579 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 1u1iD1 GLN 1580 H 0.12 0.63 -0.15 -0.55 8.47 8.52 1u1iD1 GLN 1580 HA 0.08 -0.01 0.32 -0.75 4.36 3.99 1u1iD1 GLN 1580 HB2 0.42 0.02 -0.06 -0.04 2.15 2.50 1u1iD1 GLN 1580 HB3 0.16 -0.11 -0.17 -0.04 2.02 1.86 1u1iD1 GLN 1580 HG2 0.07 -0.07 -0.45 -0.04 2.40 1.90 1u1iD1 GLN 1580 HG3 0.13 0.01 -0.42 -0.04 2.39 2.07 1u1iD1 GLN 1580 HE21 -0.02 0.04 -0.02 -0.04 6.97 6.92 1u1iD1 GLN 1580 HE22 0.01 0.01 -0.06 -0.04 7.69 7.60 1u1iD1 PHE 1581 H 0.24 0.95 0.00 -0.55 8.34 8.98 1u1iD1 PHE 1581 HA -0.67 -0.01 0.37 -0.75 4.62 3.55 1u1iD1 PHE 1581 HB2 -0.20 0.04 0.08 -0.04 3.15 3.02 1u1iD1 PHE 1581 HB3 0.02 0.03 0.09 -0.04 3.06 3.16 1u1iD1 PHE 1581 HD2 -0.71 0.01 -0.06 -0.04 7.28 6.49 1u1iD1 PHE 1581 HE2 -0.15 -0.01 -0.03 -0.04 7.38 7.14 1u1iD1 PHE 1581 HZ -0.13 -0.03 -0.02 -0.04 7.32 7.10 1u1iD1 VAL 1582 H 0.05 0.55 -0.22 -0.55 8.24 8.07 1u1iD1 VAL 1582 HA -0.18 0.01 0.40 -0.75 4.13 3.60 1u1iD1 VAL 1582 HB -0.09 0.08 0.17 -0.04 2.12 2.24 1u1iD1 VAL 1582 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 1u1iD1 VAL 1582 HG23 -0.15 0.02 0.05 -0.04 0.95 0.82 1u1iD1 VAL 1583 H -0.01 0.51 -0.06 -0.55 8.24 8.12 1u1iD1 VAL 1583 HA 0.05 -0.02 0.38 -0.75 4.13 3.79 1u1iD1 VAL 1583 HB 0.03 0.21 0.24 -0.04 2.12 2.55 1u1iD1 VAL 1583 HG13 0.05 0.02 -0.09 -0.04 0.97 0.91 1u1iD1 VAL 1583 HG23 0.03 0.03 0.05 -0.04 0.95 1.01 1u1iD1 LEU 1584 H -0.01 0.59 -0.02 -0.55 8.37 8.38 1u1iD1 LEU 1584 HA 0.24 0.04 0.42 -0.75 4.35 4.30 1u1iD1 LEU 1584 HB2 -0.05 0.04 0.14 -0.04 1.64 1.72 1u1iD1 LEU 1584 HB3 -0.16 0.08 0.09 -0.04 1.64 1.61 1u1iD1 LEU 1584 HG 0.13 -0.02 -0.12 -0.04 1.64 1.58 1u1iD1 LEU 1584 HD13 -0.16 -0.03 0.01 -0.04 0.93 0.71 1u1iD1 LEU 1584 HD23 -0.25 -0.02 -0.09 -0.04 0.89 0.48 1u1iD1 LYS 1585 H -0.14 0.56 -0.21 -0.55 8.42 8.07 1u1iD1 LYS 1585 HA 0.39 -0.04 0.37 -0.75 4.32 4.29 1u1iD1 LYS 1585 HB2 -0.30 0.24 0.22 -0.04 1.87 1.99 1u1iD1 LYS 1585 HB3 -0.54 -0.08 0.03 -0.04 1.79 1.16 1u1iD1 LYS 1585 HG2 -0.92 -0.09 0.03 -0.04 1.46 0.44 1u1iD1 LYS 1585 HG3 -1.02 0.14 0.07 -0.04 1.46 0.61 1u1iD1 LYS 1585 HD2 -1.03 -0.07 -0.05 -0.04 1.69 0.50 1u1iD1 LYS 1585 HD3 -0.49 -0.00 -0.03 -0.04 1.68 1.12 1u1iD1 LYS 1585 HE2 -1.45 0.04 0.00 -0.04 2.99 1.54 1u1iD1 LYS 1585 HE3 -0.59 -0.08 -0.01 -0.04 2.99 2.28 1u1iD1 GLU 1586 H 0.15 0.54 -0.34 -0.55 8.60 8.40 1u1iD1 GLU 1586 HA 0.17 0.02 0.57 -0.75 4.29 4.29 1u1iD1 GLU 1586 HB2 0.16 0.09 0.21 -0.04 2.09 2.51 1u1iD1 GLU 1586 HB3 0.11 -0.09 0.03 -0.04 1.99 1.99 1u1iD1 GLU 1586 HG2 0.03 -0.05 -0.06 -0.04 2.34 2.22 1u1iD1 GLU 1586 HG3 0.04 0.07 -0.24 -0.04 2.34 2.17 1u1iD1 TRP 1587 H 0.43 0.71 0.19 -0.55 7.97 8.75 1u1iD1 TRP 1587 HA 0.13 -0.01 0.29 -0.75 4.62 4.28 1u1iD1 TRP 1587 HB2 0.11 -0.08 0.05 -0.04 3.23 3.27 1u1iD1 TRP 1587 HB3 0.15 0.09 0.09 -0.04 3.23 3.52 1u1iD1 TRP 1587 HD1 0.10 -0.02 -0.02 -0.04 7.22 7.23 1u1iD1 TRP 1587 HE1 0.11 0.03 -0.07 -0.04 10.20 10.23 1u1iD1 TRP 1587 HE3 0.27 0.11 -0.09 -0.04 7.59 7.84 1u1iD1 TRP 1587 HZ2 0.26 0.00 -0.06 -0.04 7.44 7.60 1u1iD1 TRP 1587 HZ3 0.55 -0.03 -0.09 -0.04 7.13 7.52 1u1iD1 TRP 1587 HH2 0.59 0.15 -0.03 -0.04 7.19 7.86 1u1iD1 TYR 1588 H 0.56 0.45 -0.40 -0.55 8.29 8.36 1u1iD1 TYR 1588 HA -0.37 0.08 0.46 -0.75 4.56 3.98 1u1iD1 TYR 1588 HB2 0.24 -0.01 0.01 -0.04 3.06 3.26 1u1iD1 TYR 1588 HB3 0.37 0.11 -0.02 -0.04 2.98 3.39 1u1iD1 TYR 1588 HD2 -0.50 0.01 -0.17 -0.04 7.15 6.45 1u1iD1 TYR 1588 HE2 -0.55 0.03 -0.10 -0.04 6.85 6.19 1u1iD1 SER 1589 H 0.29 0.20 -0.30 -0.55 8.46 8.11 1u1iD1 SER 1589 HA 0.12 -0.01 0.36 -0.75 4.49 4.21 1u1iD1 SER 1589 HB2 0.20 0.06 0.46 -0.04 3.95 4.62 1u1iD1 SER 1589 HB3 0.10 -0.09 0.06 -0.04 3.93 3.96 1u1iD1 ASN 1590 H 0.03 0.46 -0.10 -0.55 8.53 8.37 1u1iD1 ASN 1590 HA -0.01 0.03 0.51 -0.75 4.76 4.53 1u1iD1 ASN 1590 HB2 -0.02 0.08 -0.04 -0.04 2.88 2.86 1u1iD1 ASN 1590 HB3 -0.01 -0.04 0.08 -0.04 2.79 2.78 1u1iD1 ASN 1590 HD21 0.09 -0.09 -0.10 -0.04 7.03 6.89 1u1iD1 ASN 1590 HD22 0.09 0.01 -0.07 -0.04 7.74 7.73 1u1iD1 LEU 1591 H -0.17 0.31 -0.56 -0.55 8.37 7.40 1u1iD1 LEU 1591 HA -0.19 0.16 0.87 -0.75 4.35 4.43 1u1iD1 LEU 1591 HB2 -0.23 0.01 0.04 -0.04 1.64 1.41 1u1iD1 LEU 1591 HB3 -0.56 -0.01 0.10 -0.04 1.64 1.13 1u1iD1 LEU 1591 HG -0.51 0.45 0.09 -0.04 1.64 1.62 1u1iD1 LEU 1591 HD13 -0.83 -0.06 -0.05 -0.04 0.93 -0.05 1u1iD1 LEU 1591 HD23 -0.17 -0.01 -0.22 -0.04 0.89 0.44 1u1iD1 LYS 1592 H -0.16 0.27 -0.19 -0.55 8.42 7.78 1u1iD1 LYS 1592 HA -0.18 0.02 0.13 -0.75 4.32 3.54 1u1iD1 LYS 1592 HB2 -0.10 0.19 0.11 -0.04 1.87 2.04 1u1iD1 LYS 1592 HB3 -0.04 -0.06 0.03 -0.04 1.79 1.68 1u1iD1 LYS 1592 HG2 0.00 -0.06 0.02 -0.04 1.46 1.39 1u1iD1 LYS 1592 HG3 -0.08 0.01 -0.02 -0.04 1.46 1.34 1u1iD1 LYS 1592 HD2 0.13 -0.01 -0.02 -0.04 1.69 1.75 1u1iD1 LYS 1592 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 1u1iD1 LYS 1592 HE2 0.02 -0.08 0.03 -0.04 2.99 2.91 1u1iD1 LYS 1592 HE3 0.03 -0.04 0.02 -0.04 2.99 2.95