REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1zla_1_D DATA FIRST_RESID 1230 DATA SEQUENCE RKESYAIYVY KVLKQVHPDT GISSKAMSIM NSFVNDVFER IAGEASRLAH DATA SEQUENCE YNKRSTITSR EIQTAVRLLL PGELAKHAVS EGTKAVTKYT SAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1230 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1230 R C 0.000 176.283 176.300 -0.029 0.000 0.893 1230 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 1230 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 1231 K N 2.338 122.721 120.400 -0.029 0.000 2.267 1231 K HA 0.294 4.614 4.320 0.000 0.000 0.282 1231 K C -0.795 175.778 176.600 -0.045 0.000 1.078 1231 K CA -0.681 55.586 56.287 -0.034 0.000 0.903 1231 K CB 1.585 34.071 32.500 -0.024 0.000 1.111 1231 K HN 0.559 8.809 8.250 0.000 0.000 0.475 1232 E N 1.512 121.671 120.200 -0.067 0.000 2.371 1232 E HA 0.155 4.505 4.350 0.000 0.000 0.257 1232 E C -0.456 176.077 176.600 -0.111 0.000 1.134 1232 E CA -0.406 55.936 56.400 -0.097 0.000 0.919 1232 E CB 1.362 30.977 29.700 -0.142 0.000 1.025 1232 E HN 0.688 9.048 8.360 0.000 0.000 0.438 1233 S N 0.052 115.673 115.700 -0.132 0.000 2.611 1233 S HA 0.240 4.710 4.470 0.000 0.000 0.268 1233 S C -1.143 173.401 174.600 -0.093 0.000 1.156 1233 S CA -0.623 57.519 58.200 -0.098 0.000 0.817 1233 S CB 0.374 63.576 63.200 0.003 0.000 1.122 1233 S HN 0.550 8.860 8.310 0.000 0.000 0.466 1234 Y N 1.505 121.882 120.300 0.129 0.000 2.457 1234 Y HA 0.343 4.893 4.550 0.000 0.000 0.263 1234 Y C 2.323 178.368 175.900 0.241 0.000 1.164 1234 Y CA 0.356 58.605 58.100 0.248 0.000 1.274 1234 Y CB -0.111 38.443 38.460 0.156 0.000 1.097 1234 Y HN 0.804 9.084 8.280 0.000 0.000 0.523 1235 A N 1.392 124.357 122.820 0.242 0.000 1.929 1235 A HA -0.296 4.024 4.320 0.000 0.000 0.221 1235 A C 2.137 179.789 177.584 0.113 0.000 1.211 1235 A CA 2.595 54.725 52.037 0.155 0.000 0.657 1235 A CB -1.146 17.897 19.000 0.071 0.000 0.827 1235 A HN 0.679 8.829 8.150 0.000 0.000 0.462 1236 I N -4.503 116.040 120.570 -0.045 0.000 2.439 1236 I HA -0.168 4.002 4.170 0.000 0.000 0.251 1236 I C 2.274 178.317 176.117 -0.122 0.000 1.139 1236 I CA 1.484 62.687 61.300 -0.161 0.000 1.438 1236 I CB -0.600 37.158 38.000 -0.404 0.000 1.085 1236 I HN 0.316 8.526 8.210 0.000 0.000 0.427 1237 Y N 1.151 121.546 120.300 0.159 0.000 2.314 1237 Y HA -0.020 4.530 4.550 0.000 0.000 0.293 1237 Y C 2.684 178.670 175.900 0.144 0.000 1.129 1237 Y CA 0.946 59.135 58.100 0.150 0.000 1.201 1237 Y CB -0.604 37.960 38.460 0.173 0.000 0.999 1237 Y HN -0.046 8.234 8.280 0.000 0.000 0.541 1238 V N -0.919 119.175 119.914 0.301 0.000 2.358 1238 V HA -0.305 3.815 4.120 0.000 0.000 0.246 1238 V C 1.958 178.147 176.094 0.159 0.000 1.047 1238 V CA 1.771 64.199 62.300 0.214 0.000 1.035 1238 V CB -0.702 31.249 31.823 0.214 0.000 0.658 1238 V HN 0.406 8.596 8.190 0.000 0.000 0.452 1239 Y N 1.014 121.353 120.300 0.065 0.000 2.145 1239 Y HA -0.227 4.324 4.550 0.000 0.000 0.286 1239 Y C 2.504 178.422 175.900 0.031 0.000 1.145 1239 Y CA 1.859 59.978 58.100 0.033 0.000 1.148 1239 Y CB -0.133 38.327 38.460 -0.001 0.000 0.981 1239 Y HN 0.169 8.449 8.280 0.000 0.000 0.507 1240 K N -0.734 119.739 120.400 0.122 0.000 1.991 1240 K HA -0.200 4.120 4.320 0.000 0.000 0.212 1240 K C 1.951 178.548 176.600 -0.004 0.000 1.049 1240 K CA 2.035 58.358 56.287 0.061 0.000 0.932 1240 K CB -0.739 31.820 32.500 0.098 0.000 0.717 1240 K HN 0.135 8.385 8.250 0.000 0.000 0.441 1241 V N 1.918 121.853 119.914 0.036 0.000 2.380 1241 V HA -0.257 3.863 4.120 0.000 0.000 0.251 1241 V C 2.233 178.299 176.094 -0.047 0.000 1.063 1241 V CA 1.594 63.901 62.300 0.012 0.000 1.055 1241 V CB -0.516 31.338 31.823 0.051 0.000 0.657 1241 V HN 0.298 8.488 8.190 0.000 0.000 0.455 1242 L N 0.305 121.472 121.223 -0.094 0.000 2.012 1242 L HA -0.138 4.202 4.340 0.000 0.000 0.210 1242 L C 2.313 179.086 176.870 -0.161 0.000 1.073 1242 L CA 2.000 56.757 54.840 -0.139 0.000 0.748 1242 L CB -0.832 41.077 42.059 -0.249 0.000 0.891 1242 L HN 0.131 8.361 8.230 0.000 0.000 0.431 1243 K N -0.158 120.102 120.400 -0.234 0.000 2.362 1243 K HA -0.091 4.229 4.320 0.000 0.000 0.200 1243 K C 2.034 178.584 176.600 -0.084 0.000 1.046 1243 K CA 1.037 57.227 56.287 -0.161 0.000 0.952 1243 K CB -0.241 32.165 32.500 -0.157 0.000 0.753 1243 K HN 0.623 8.873 8.250 0.000 0.000 0.466 1244 Q N 0.148 119.902 119.800 -0.076 0.000 2.033 1244 Q HA -0.075 4.265 4.340 0.000 0.000 0.196 1244 Q C 2.152 178.092 176.000 -0.100 0.000 0.970 1244 Q CA 1.551 57.317 55.803 -0.062 0.000 0.828 1244 Q CB -0.149 28.563 28.738 -0.043 0.000 0.895 1244 Q HN 0.252 8.522 8.270 0.000 0.000 0.440 1245 V N -2.057 117.770 119.914 -0.145 0.000 2.453 1245 V HA -0.061 4.059 4.120 0.000 0.000 0.247 1245 V C 0.594 176.392 176.094 -0.494 0.000 1.048 1245 V CA 1.167 63.288 62.300 -0.299 0.000 1.049 1245 V CB -0.175 31.457 31.823 -0.318 0.000 0.672 1245 V HN 0.280 8.470 8.190 0.000 0.000 0.457 1246 H N 0.118 119.156 119.070 -0.052 0.000 2.761 1246 H HA 0.378 4.935 4.556 0.000 0.000 0.263 1246 H C -2.356 172.934 175.328 -0.064 0.000 1.292 1246 H CA -1.829 54.189 56.048 -0.050 0.000 1.540 1246 H CB 1.537 31.269 29.762 -0.050 0.000 1.569 1246 H HN 0.244 8.524 8.280 0.000 0.000 0.510 1247 P HA -0.123 4.297 4.420 0.000 0.000 0.218 1247 P C 0.575 177.882 177.300 0.011 0.000 1.146 1247 P CA 1.330 64.433 63.100 0.006 0.000 0.813 1247 P CB 0.503 32.207 31.700 0.007 0.000 0.778 1248 D N -1.786 118.632 120.400 0.030 0.000 2.559 1248 D HA 0.116 4.756 4.640 0.000 0.000 0.234 1248 D C -0.176 176.128 176.300 0.006 0.000 1.226 1248 D CA 0.341 54.351 54.000 0.017 0.000 0.830 1248 D CB 0.309 41.119 40.800 0.017 0.000 1.028 1248 D HN 0.089 8.459 8.370 0.000 0.000 0.492 1249 T N -0.111 114.443 114.554 -0.000 0.000 2.807 1249 T HA 0.581 4.931 4.350 0.000 0.000 0.279 1249 T C 0.601 175.291 174.700 -0.017 0.000 0.993 1249 T CA -0.649 61.438 62.100 -0.020 0.000 0.970 1249 T CB 2.391 71.229 68.868 -0.050 0.000 0.950 1249 T HN 0.025 8.265 8.240 0.000 0.000 0.441 1250 G N 1.175 109.984 108.800 0.015 0.000 2.583 1250 G HA2 0.795 4.756 3.960 0.000 0.000 0.280 1250 G HA3 0.795 4.756 3.960 0.000 0.000 0.280 1250 G C -1.104 173.835 174.900 0.066 0.000 1.376 1250 G CA -0.656 44.487 45.100 0.072 0.000 1.043 1250 G HN 0.792 9.082 8.290 0.000 0.000 0.538 1251 I N -0.130 120.512 120.570 0.121 0.000 2.685 1251 I HA 0.316 4.486 4.170 0.000 0.000 0.289 1251 I C 0.180 176.351 176.117 0.091 0.000 1.292 1251 I CA -0.676 60.681 61.300 0.094 0.000 1.050 1251 I CB 1.906 39.973 38.000 0.111 0.000 1.301 1251 I HN 0.700 8.910 8.210 0.000 0.000 0.425 1252 S N 3.948 119.681 115.700 0.056 0.000 2.593 1252 S HA 0.166 4.636 4.470 0.000 0.000 0.269 1252 S C 1.230 175.857 174.600 0.046 0.000 1.334 1252 S CA 0.118 58.344 58.200 0.043 0.000 1.015 1252 S CB 1.496 64.713 63.200 0.028 0.000 0.912 1252 S HN 0.771 9.081 8.310 0.000 0.000 0.541 1253 S N 2.302 118.023 115.700 0.035 0.000 2.383 1253 S HA -0.172 4.298 4.470 0.000 0.000 0.229 1253 S C 1.593 176.216 174.600 0.037 0.000 1.030 1253 S CA 1.091 59.312 58.200 0.034 0.000 1.002 1253 S CB -0.601 62.612 63.200 0.021 0.000 0.829 1253 S HN 0.794 9.104 8.310 0.000 0.000 0.467 1254 K N 1.741 122.159 120.400 0.031 0.000 2.057 1254 K HA 0.027 4.347 4.320 0.000 0.000 0.207 1254 K C 2.596 179.219 176.600 0.037 0.000 1.049 1254 K CA 1.192 57.498 56.287 0.031 0.000 0.931 1254 K CB -0.567 31.947 32.500 0.023 0.000 0.714 1254 K HN 0.450 8.700 8.250 0.000 0.000 0.440 1255 A N 1.333 124.175 122.820 0.036 0.000 1.883 1255 A HA -0.231 4.089 4.320 0.000 0.000 0.217 1255 A C 2.140 179.757 177.584 0.056 0.000 1.186 1255 A CA 1.805 53.864 52.037 0.037 0.000 0.624 1255 A CB -0.497 18.522 19.000 0.032 0.000 0.822 1255 A HN 0.270 8.420 8.150 0.000 0.000 0.444 1256 M N 0.092 119.734 119.600 0.070 0.000 2.149 1256 M HA -0.104 4.376 4.480 0.000 0.000 0.261 1256 M C 2.226 178.584 176.300 0.096 0.000 1.064 1256 M CA 2.175 57.531 55.300 0.094 0.000 1.102 1256 M CB -0.754 31.905 32.600 0.097 0.000 1.369 1256 M HN 0.399 8.689 8.290 0.000 0.000 0.408 1257 S N -0.197 115.548 115.700 0.076 0.000 2.368 1257 S HA -0.099 4.371 4.470 0.000 0.000 0.225 1257 S C 1.933 176.588 174.600 0.090 0.000 1.030 1257 S CA 1.556 59.802 58.200 0.077 0.000 0.999 1257 S CB -0.468 62.766 63.200 0.057 0.000 0.844 1257 S HN 0.598 8.908 8.310 0.000 0.000 0.459 1258 I N 1.391 122.007 120.570 0.078 0.000 2.163 1258 I HA -0.221 3.949 4.170 0.000 0.000 0.243 1258 I C 2.538 178.732 176.117 0.129 0.000 1.085 1258 I CA 1.179 62.530 61.300 0.084 0.000 1.347 1258 I CB -0.308 37.721 38.000 0.049 0.000 1.044 1258 I HN 0.353 8.563 8.210 0.000 0.000 0.408 1259 M N -0.008 119.666 119.600 0.123 0.000 2.149 1259 M HA -0.228 4.252 4.480 0.000 0.000 0.261 1259 M C 2.072 178.506 176.300 0.223 0.000 1.064 1259 M CA 1.724 57.130 55.300 0.176 0.000 1.102 1259 M CB -1.716 30.967 32.600 0.139 0.000 1.369 1259 M HN 0.263 8.553 8.290 0.000 0.000 0.408 1260 N N 0.200 119.011 118.700 0.185 0.000 2.188 1260 N HA -0.085 4.655 4.740 0.000 0.000 0.184 1260 N C 1.560 177.178 175.510 0.180 0.000 1.018 1260 N CA 1.685 54.858 53.050 0.205 0.000 0.858 1260 N CB 0.049 38.643 38.487 0.178 0.000 0.989 1260 N HN 0.195 8.575 8.380 0.000 0.000 0.426 1261 S N -0.385 115.410 115.700 0.158 0.000 2.383 1261 S HA -0.058 4.412 4.470 0.000 0.000 0.227 1261 S C 1.492 176.182 174.600 0.150 0.000 1.026 1261 S CA 0.572 58.853 58.200 0.135 0.000 0.981 1261 S CB -0.507 62.765 63.200 0.120 0.000 0.818 1261 S HN 0.439 8.749 8.310 0.000 0.000 0.472 1262 F N 3.049 123.020 119.950 0.035 0.000 2.025 1262 F HA -0.204 4.323 4.527 0.000 0.000 0.297 1262 F C 2.189 177.988 175.800 -0.002 0.000 1.132 1262 F CA 1.340 59.350 58.000 0.016 0.000 1.191 1262 F CB -1.009 37.996 39.000 0.008 0.000 0.963 1262 F HN -0.024 8.276 8.300 0.000 0.000 0.481 1263 V N 1.226 121.017 119.914 -0.205 0.000 2.255 1263 V HA -0.383 3.738 4.120 0.000 0.000 0.247 1263 V C 2.374 178.314 176.094 -0.256 0.000 1.051 1263 V CA 2.311 64.358 62.300 -0.422 0.000 1.018 1263 V CB -0.979 30.526 31.823 -0.531 0.000 0.641 1263 V HN 0.410 8.600 8.190 0.000 0.000 0.445 1264 N N 0.046 118.710 118.700 -0.060 0.000 2.149 1264 N HA -0.207 4.533 4.740 0.000 0.000 0.188 1264 N C 1.653 177.202 175.510 0.065 0.000 1.019 1264 N CA 1.873 54.970 53.050 0.078 0.000 0.857 1264 N CB -0.465 38.091 38.487 0.114 0.000 0.997 1264 N HN 0.607 8.987 8.380 0.000 0.000 0.426 1265 D N 0.774 121.157 120.400 -0.027 0.000 2.088 1265 D HA -0.096 4.544 4.640 0.000 0.000 0.191 1265 D C 1.971 178.214 176.300 -0.095 0.000 0.992 1265 D CA 0.974 54.950 54.000 -0.039 0.000 0.831 1265 D CB -0.219 40.562 40.800 -0.032 0.000 0.973 1265 D HN -0.059 8.311 8.370 0.000 0.000 0.447 1266 V N 0.528 120.286 119.914 -0.260 0.000 2.392 1266 V HA -0.205 3.915 4.120 0.000 0.000 0.249 1266 V C 2.298 178.294 176.094 -0.163 0.000 1.059 1266 V CA 1.728 63.872 62.300 -0.260 0.000 1.051 1266 V CB -0.843 30.704 31.823 -0.460 0.000 0.658 1266 V HN 0.240 8.430 8.190 0.000 0.000 0.455 1267 F N 1.440 121.258 119.950 -0.219 0.000 2.065 1267 F HA -0.240 4.287 4.527 0.000 0.000 0.298 1267 F C 2.390 178.137 175.800 -0.088 0.000 1.112 1267 F CA 2.375 60.290 58.000 -0.141 0.000 1.212 1267 F CB -0.263 38.680 39.000 -0.096 0.000 0.975 1267 F HN 0.202 8.502 8.300 0.000 0.000 0.476 1268 E N 0.095 120.334 120.200 0.065 0.000 2.038 1268 E HA -0.242 4.108 4.350 0.000 0.000 0.195 1268 E C 2.313 178.837 176.600 -0.127 0.000 1.000 1268 E CA 1.630 58.030 56.400 -0.000 0.000 0.803 1268 E CB -0.276 29.474 29.700 0.083 0.000 0.750 1268 E HN 0.439 8.799 8.360 0.000 0.000 0.448 1269 R N 0.424 120.863 120.500 -0.103 0.000 2.083 1269 R HA -0.159 4.182 4.340 0.000 0.000 0.237 1269 R C 2.469 178.683 176.300 -0.143 0.000 1.137 1269 R CA 1.309 57.349 56.100 -0.100 0.000 0.951 1269 R CB -0.557 29.698 30.300 -0.077 0.000 0.851 1269 R HN 0.240 8.510 8.270 0.000 0.000 0.434 1270 I N 0.793 121.243 120.570 -0.201 0.000 2.179 1270 I HA -0.254 3.916 4.170 0.000 0.000 0.242 1270 I C 2.699 178.663 176.117 -0.255 0.000 1.088 1270 I CA 1.270 62.442 61.300 -0.214 0.000 1.357 1270 I CB -0.432 37.425 38.000 -0.238 0.000 1.051 1270 I HN 0.188 8.398 8.210 0.000 0.000 0.409 1271 A N 0.807 123.398 122.820 -0.383 0.000 1.940 1271 A HA -0.156 4.164 4.320 0.000 0.000 0.219 1271 A C 2.405 179.869 177.584 -0.200 0.000 1.176 1271 A CA 1.992 53.819 52.037 -0.351 0.000 0.631 1271 A CB -1.437 17.262 19.000 -0.500 0.000 0.814 1271 A HN 0.483 8.633 8.150 0.000 0.000 0.446 1272 G N -0.689 108.015 108.800 -0.161 0.000 2.433 1272 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 1272 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 1272 G C 1.448 176.283 174.900 -0.107 0.000 1.186 1272 G CA 0.927 45.966 45.100 -0.101 0.000 0.779 1272 G HN 0.448 8.738 8.290 0.000 0.000 0.543 1273 E N 0.888 121.022 120.200 -0.110 0.000 2.058 1273 E HA -0.132 4.218 4.350 0.000 0.000 0.194 1273 E C 2.977 179.492 176.600 -0.142 0.000 0.997 1273 E CA 1.137 57.474 56.400 -0.105 0.000 0.801 1273 E CB -0.581 29.070 29.700 -0.082 0.000 0.746 1273 E HN 0.330 8.690 8.360 0.000 0.000 0.450 1274 A N 0.861 123.593 122.820 -0.146 0.000 1.883 1274 A HA -0.218 4.102 4.320 0.000 0.000 0.217 1274 A C 2.449 179.931 177.584 -0.171 0.000 1.186 1274 A CA 2.138 54.083 52.037 -0.153 0.000 0.624 1274 A CB -0.808 18.097 19.000 -0.157 0.000 0.822 1274 A HN 0.269 8.419 8.150 0.000 0.000 0.444 1275 S N -0.739 114.872 115.700 -0.148 0.000 2.359 1275 S HA -0.242 4.228 4.470 0.000 0.000 0.223 1275 S C 2.216 176.740 174.600 -0.126 0.000 1.039 1275 S CA 1.861 59.996 58.200 -0.109 0.000 1.042 1275 S CB -0.322 62.856 63.200 -0.036 0.000 0.915 1275 S HN 0.618 8.928 8.310 0.000 0.000 0.439 1276 R N -0.147 120.221 120.500 -0.220 0.000 2.096 1276 R HA -0.024 4.316 4.340 0.000 0.000 0.235 1276 R C 2.293 178.013 176.300 -0.966 0.000 1.127 1276 R CA 1.332 57.093 56.100 -0.564 0.000 0.968 1276 R CB -0.506 29.455 30.300 -0.564 0.000 0.861 1276 R HN 0.347 8.617 8.270 0.000 0.000 0.440 1277 L N 0.708 121.609 121.223 -0.536 0.000 2.012 1277 L HA -0.141 4.199 4.340 0.000 0.000 0.210 1277 L C 2.215 178.950 176.870 -0.225 0.000 1.073 1277 L CA 2.045 56.693 54.840 -0.319 0.000 0.748 1277 L CB -0.825 41.144 42.059 -0.150 0.000 0.891 1277 L HN 0.151 8.381 8.230 0.000 0.000 0.431 1278 A N -1.475 121.197 122.820 -0.246 0.000 1.883 1278 A HA -0.259 4.061 4.320 0.000 0.000 0.217 1278 A C 2.239 179.679 177.584 -0.240 0.000 1.186 1278 A CA 1.860 53.751 52.037 -0.243 0.000 0.624 1278 A CB -0.909 17.895 19.000 -0.326 0.000 0.822 1278 A HN 0.656 8.806 8.150 0.000 0.000 0.444 1279 H N -1.566 117.418 119.070 -0.144 0.000 2.299 1279 H HA -0.130 4.426 4.556 0.000 0.000 0.302 1279 H C 2.077 177.457 175.328 0.088 0.000 1.078 1279 H CA 1.786 57.806 56.048 -0.047 0.000 1.323 1279 H CB -0.793 28.932 29.762 -0.062 0.000 1.381 1279 H HN 0.760 9.040 8.280 0.000 0.000 0.498 1280 Y N 1.023 121.389 120.300 0.109 0.000 2.173 1280 Y HA -0.209 4.341 4.550 0.000 0.000 0.282 1280 Y C 1.506 177.424 175.900 0.030 0.000 1.192 1280 Y CA 0.569 58.702 58.100 0.054 0.000 1.176 1280 Y CB -0.053 38.426 38.460 0.031 0.000 0.969 1280 Y HN 0.225 8.505 8.280 0.000 0.000 0.519 1281 N N 0.410 119.205 118.700 0.158 0.000 2.320 1281 N HA 0.048 4.789 4.740 0.000 0.000 0.237 1281 N C -0.502 175.032 175.510 0.040 0.000 1.129 1281 N CA 0.100 53.197 53.050 0.078 0.000 0.854 1281 N CB 0.253 38.765 38.487 0.042 0.000 1.083 1281 N HN 0.269 8.649 8.380 0.000 0.000 0.504 1282 K N 1.027 121.462 120.400 0.059 0.000 3.356 1282 K HA -0.214 4.106 4.320 0.000 0.000 0.270 1282 K C -0.466 176.131 176.600 -0.005 0.000 0.901 1282 K CA 0.718 57.029 56.287 0.040 0.000 0.688 1282 K CB -0.731 31.796 32.500 0.044 0.000 1.460 1282 K HN 0.181 8.431 8.250 0.000 0.000 0.458 1283 R N -0.007 120.460 120.500 -0.055 0.000 2.670 1283 R HA 0.204 4.544 4.340 0.000 0.000 0.289 1283 R C 0.953 177.175 176.300 -0.129 0.000 0.965 1283 R CA -0.429 55.626 56.100 -0.076 0.000 0.899 1283 R CB 1.693 31.945 30.300 -0.079 0.000 1.173 1283 R HN 0.269 8.539 8.270 0.000 0.000 0.456 1284 S N -0.928 114.718 115.700 -0.091 0.000 2.556 1284 S HA 0.106 4.576 4.470 0.000 0.000 0.216 1284 S C 0.365 174.907 174.600 -0.096 0.000 0.970 1284 S CA -0.181 57.960 58.200 -0.098 0.000 0.912 1284 S CB 0.353 63.527 63.200 -0.043 0.000 0.790 1284 S HN 0.476 8.786 8.310 0.000 0.000 0.504 1285 T N 2.327 116.825 114.554 -0.092 0.000 2.863 1285 T HA 0.585 4.935 4.350 0.000 0.000 0.285 1285 T C -0.579 174.066 174.700 -0.091 0.000 1.009 1285 T CA -0.540 61.514 62.100 -0.076 0.000 0.989 1285 T CB 1.584 70.423 68.868 -0.049 0.000 1.004 1285 T HN 0.180 8.420 8.240 0.000 0.000 0.455 1286 I N 3.722 124.241 120.570 -0.085 0.000 2.306 1286 I HA 0.267 4.437 4.170 0.000 0.000 0.288 1286 I C 1.136 177.211 176.117 -0.070 0.000 1.036 1286 I CA -0.505 60.740 61.300 -0.091 0.000 1.221 1286 I CB 0.872 38.812 38.000 -0.100 0.000 1.385 1286 I HN 0.735 8.945 8.210 0.000 0.000 0.472 1287 T N 0.760 115.276 114.554 -0.063 0.000 2.897 1287 T HA 0.171 4.521 4.350 0.000 0.000 0.278 1287 T C 1.413 176.081 174.700 -0.054 0.000 0.981 1287 T CA -0.150 61.920 62.100 -0.049 0.000 0.973 1287 T CB 1.544 70.390 68.868 -0.036 0.000 1.092 1287 T HN 0.571 8.811 8.240 0.000 0.000 0.543 1288 S N 0.311 115.984 115.700 -0.045 0.000 2.387 1288 S HA -0.270 4.200 4.470 0.000 0.000 0.230 1288 S C 2.097 176.671 174.600 -0.044 0.000 1.035 1288 S CA 1.311 59.483 58.200 -0.048 0.000 1.014 1288 S CB -0.823 62.356 63.200 -0.035 0.000 0.836 1288 S HN 0.811 9.121 8.310 0.000 0.000 0.466 1289 R N 1.345 121.824 120.500 -0.036 0.000 2.083 1289 R HA -0.131 4.209 4.340 0.000 0.000 0.237 1289 R C 2.279 178.554 176.300 -0.042 0.000 1.137 1289 R CA 1.878 57.959 56.100 -0.032 0.000 0.951 1289 R CB -0.270 30.015 30.300 -0.025 0.000 0.851 1289 R HN 0.499 8.769 8.270 0.000 0.000 0.434 1290 E N 0.652 120.819 120.200 -0.055 0.000 2.031 1290 E HA -0.201 4.149 4.350 0.000 0.000 0.193 1290 E C 2.069 178.623 176.600 -0.076 0.000 0.994 1290 E CA 1.219 57.577 56.400 -0.070 0.000 0.800 1290 E CB -0.472 29.173 29.700 -0.092 0.000 0.752 1290 E HN 0.354 8.714 8.360 0.000 0.000 0.447 1291 I N 1.811 122.332 120.570 -0.083 0.000 2.185 1291 I HA -0.319 3.851 4.170 0.000 0.000 0.246 1291 I C 2.770 178.844 176.117 -0.072 0.000 1.088 1291 I CA 1.502 62.747 61.300 -0.092 0.000 1.347 1291 I CB -0.630 37.315 38.000 -0.093 0.000 1.041 1291 I HN 0.145 8.355 8.210 0.000 0.000 0.415 1292 Q N 0.111 119.879 119.800 -0.053 0.000 2.020 1292 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 1292 Q C 2.225 178.204 176.000 -0.035 0.000 0.982 1292 Q CA 2.498 58.278 55.803 -0.038 0.000 0.838 1292 Q CB -0.146 28.576 28.738 -0.026 0.000 0.899 1292 Q HN 0.508 8.778 8.270 0.000 0.000 0.423 1293 T N 0.862 115.396 114.554 -0.033 0.000 2.759 1293 T HA -0.200 4.150 4.350 0.000 0.000 0.269 1293 T C 1.764 176.444 174.700 -0.032 0.000 1.042 1293 T CA 1.229 63.314 62.100 -0.025 0.000 1.140 1293 T CB -0.474 68.382 68.868 -0.021 0.000 0.864 1293 T HN 0.484 8.724 8.240 0.000 0.000 0.455 1294 A N 1.112 123.902 122.820 -0.051 0.000 1.865 1294 A HA -0.086 4.234 4.320 0.000 0.000 0.217 1294 A C 2.590 180.141 177.584 -0.054 0.000 1.191 1294 A CA 1.604 53.604 52.037 -0.062 0.000 0.623 1294 A CB -1.132 17.812 19.000 -0.093 0.000 0.826 1294 A HN 0.363 8.513 8.150 0.000 0.000 0.444 1295 V N -0.332 119.549 119.914 -0.055 0.000 2.568 1295 V HA -0.263 3.857 4.120 0.000 0.000 0.253 1295 V C 2.619 178.696 176.094 -0.028 0.000 1.072 1295 V CA 2.317 64.590 62.300 -0.045 0.000 1.084 1295 V CB -0.829 30.971 31.823 -0.040 0.000 0.676 1295 V HN 0.518 8.708 8.190 0.000 0.000 0.469 1296 R N -0.745 119.741 120.500 -0.023 0.000 2.093 1296 R HA 0.068 4.408 4.340 0.000 0.000 0.224 1296 R C 2.194 178.487 176.300 -0.012 0.000 1.101 1296 R CA 0.959 57.050 56.100 -0.015 0.000 0.979 1296 R CB -0.160 30.133 30.300 -0.011 0.000 0.877 1296 R HN 0.421 8.691 8.270 0.000 0.000 0.441 1297 L N 0.031 121.247 121.223 -0.013 0.000 2.179 1297 L HA -0.085 4.255 4.340 0.000 0.000 0.208 1297 L C 2.149 179.014 176.870 -0.009 0.000 1.096 1297 L CA 0.734 55.570 54.840 -0.006 0.000 0.779 1297 L CB -0.097 41.962 42.059 -0.000 0.000 0.922 1297 L HN 0.211 8.441 8.230 0.000 0.000 0.443 1298 L N -0.911 120.302 121.223 -0.018 0.000 2.221 1298 L HA 0.139 4.480 4.340 0.000 0.000 0.202 1298 L C 0.817 177.680 176.870 -0.011 0.000 1.074 1298 L CA 0.481 55.310 54.840 -0.018 0.000 0.795 1298 L CB 0.406 42.444 42.059 -0.035 0.000 0.960 1298 L HN -0.022 8.208 8.230 0.000 0.000 0.458 1299 L N 1.087 122.303 121.223 -0.012 0.000 2.350 1299 L HA 0.324 4.664 4.340 0.000 0.000 0.275 1299 L C -1.984 174.882 176.870 -0.007 0.000 1.099 1299 L CA -2.020 52.818 54.840 -0.004 0.000 0.808 1299 L CB 0.137 42.194 42.059 -0.004 0.000 1.149 1299 L HN -0.002 8.228 8.230 0.000 0.000 0.442 1300 P HA 0.070 4.490 4.420 0.000 0.000 0.272 1300 P C 0.769 178.052 177.300 -0.029 0.000 1.230 1300 P CA -0.138 62.954 63.100 -0.013 0.000 0.788 1300 P CB 0.650 32.346 31.700 -0.008 0.000 0.949 1301 G N 1.214 109.995 108.800 -0.033 0.000 3.026 1301 G HA2 -0.394 3.566 3.960 0.000 0.000 0.247 1301 G HA3 -0.394 3.566 3.960 0.000 0.000 0.247 1301 G C 1.453 176.303 174.900 -0.084 0.000 1.106 1301 G CA 1.469 46.540 45.100 -0.048 0.000 0.754 1301 G HN 0.520 8.810 8.290 0.000 0.000 0.899 1302 E N 0.347 120.474 120.200 -0.121 0.000 2.023 1302 E HA -0.034 4.317 4.350 0.000 0.000 0.196 1302 E C 2.778 179.203 176.600 -0.291 0.000 1.003 1302 E CA 0.944 57.198 56.400 -0.244 0.000 0.809 1302 E CB -0.680 28.869 29.700 -0.251 0.000 0.755 1302 E HN 0.464 8.824 8.360 0.000 0.000 0.449 1303 L N -0.244 120.883 121.223 -0.160 0.000 2.103 1303 L HA -0.319 4.021 4.340 0.000 0.000 0.215 1303 L C 2.340 179.188 176.870 -0.036 0.000 1.080 1303 L CA 1.471 56.267 54.840 -0.073 0.000 0.764 1303 L CB -0.559 41.493 42.059 -0.013 0.000 0.890 1303 L HN 0.207 8.437 8.230 0.000 0.000 0.435 1304 A N -0.331 122.461 122.820 -0.046 0.000 1.897 1304 A HA -0.188 4.132 4.320 0.000 0.000 0.215 1304 A C 2.281 179.861 177.584 -0.006 0.000 1.181 1304 A CA 1.436 53.462 52.037 -0.019 0.000 0.620 1304 A CB -0.276 18.710 19.000 -0.023 0.000 0.821 1304 A HN 0.317 8.466 8.150 0.000 0.000 0.443 1305 K N -0.911 119.466 120.400 -0.039 0.000 2.103 1305 K HA -0.176 4.144 4.320 0.000 0.000 0.207 1305 K C 1.839 178.520 176.600 0.136 0.000 1.048 1305 K CA 1.781 58.077 56.287 0.014 0.000 0.930 1305 K CB -0.353 32.131 32.500 -0.026 0.000 0.716 1305 K HN 0.758 9.008 8.250 0.000 0.000 0.444 1306 H N -0.597 118.474 119.070 0.002 0.000 2.436 1306 H HA 0.058 4.614 4.556 0.000 0.000 0.294 1306 H C 2.144 177.472 175.328 0.001 0.000 1.048 1306 H CA 0.291 56.340 56.048 0.002 0.000 1.353 1306 H CB 0.210 29.974 29.762 0.004 0.000 1.414 1306 H HN 0.239 8.519 8.280 0.000 0.000 0.536 1307 A N 0.878 123.772 122.820 0.122 0.000 1.858 1307 A HA -0.139 4.181 4.320 0.000 0.000 0.216 1307 A C 2.577 180.184 177.584 0.039 0.000 1.190 1307 A CA 1.415 53.488 52.037 0.060 0.000 0.617 1307 A CB -0.905 18.113 19.000 0.031 0.000 0.827 1307 A HN 0.180 8.330 8.150 0.000 0.000 0.443 1308 V N -0.396 119.539 119.914 0.035 0.000 2.282 1308 V HA -0.263 3.857 4.120 0.000 0.000 0.249 1308 V C 2.796 178.905 176.094 0.025 0.000 1.057 1308 V CA 2.388 64.701 62.300 0.021 0.000 1.032 1308 V CB -0.931 30.904 31.823 0.020 0.000 0.645 1308 V HN 0.621 8.811 8.190 0.000 0.000 0.447 1309 S N -0.801 114.925 115.700 0.043 0.000 2.378 1309 S HA -0.242 4.228 4.470 0.000 0.000 0.221 1309 S C 2.045 176.653 174.600 0.014 0.000 1.037 1309 S CA 1.763 59.980 58.200 0.028 0.000 1.069 1309 S CB -0.376 62.842 63.200 0.030 0.000 1.006 1309 S HN 0.645 8.955 8.310 0.000 0.000 0.423 1310 E N 0.197 120.406 120.200 0.015 0.000 2.147 1310 E HA -0.164 4.186 4.350 0.000 0.000 0.199 1310 E C 2.086 178.689 176.600 0.005 0.000 1.005 1310 E CA 1.287 57.691 56.400 0.007 0.000 0.810 1310 E CB -0.803 28.904 29.700 0.012 0.000 0.736 1310 E HN 0.621 8.981 8.360 0.000 0.000 0.460 1311 G N 0.701 109.504 108.800 0.004 0.000 2.434 1311 G HA2 -0.234 3.726 3.960 0.000 0.000 0.214 1311 G HA3 -0.234 3.726 3.960 0.000 0.000 0.214 1311 G C 1.692 176.590 174.900 -0.002 0.000 1.202 1311 G CA 1.417 46.514 45.100 -0.006 0.000 0.788 1311 G HN 0.220 8.510 8.290 0.000 0.000 0.539 1312 T N 0.700 115.256 114.554 0.003 0.000 2.665 1312 T HA -0.175 4.175 4.350 0.000 0.000 0.268 1312 T C 2.206 176.915 174.700 0.015 0.000 1.035 1312 T CA 1.759 63.864 62.100 0.008 0.000 1.151 1312 T CB -0.222 68.652 68.868 0.010 0.000 0.862 1312 T HN 0.420 8.660 8.240 0.000 0.000 0.438 1313 K N 1.178 121.586 120.400 0.013 0.000 2.009 1313 K HA -0.112 4.208 4.320 0.000 0.000 0.210 1313 K C 2.539 179.156 176.600 0.028 0.000 1.049 1313 K CA 1.438 57.735 56.287 0.017 0.000 0.929 1313 K CB -0.444 32.061 32.500 0.009 0.000 0.714 1313 K HN 0.281 8.531 8.250 0.000 0.000 0.440 1314 A N 0.626 123.460 122.820 0.023 0.000 1.883 1314 A HA -0.138 4.182 4.320 0.000 0.000 0.217 1314 A C 2.305 179.926 177.584 0.061 0.000 1.186 1314 A CA 1.896 53.953 52.037 0.034 0.000 0.624 1314 A CB -0.846 18.158 19.000 0.008 0.000 0.822 1314 A HN 0.202 8.352 8.150 0.000 0.000 0.444 1315 V N -0.356 119.581 119.914 0.038 0.000 2.255 1315 V HA -0.263 3.857 4.120 0.000 0.000 0.247 1315 V C 2.758 178.930 176.094 0.130 0.000 1.051 1315 V CA 2.576 64.915 62.300 0.066 0.000 1.018 1315 V CB -1.314 30.523 31.823 0.024 0.000 0.641 1315 V HN 0.635 8.825 8.190 0.000 0.000 0.445 1316 T N -0.235 114.365 114.554 0.078 0.000 2.570 1316 T HA -0.338 4.012 4.350 0.000 0.000 0.266 1316 T C 1.947 176.691 174.700 0.073 0.000 1.071 1316 T CA 2.310 64.449 62.100 0.065 0.000 1.172 1316 T CB -0.337 68.554 68.868 0.038 0.000 0.864 1316 T HN 0.507 8.747 8.240 0.000 0.000 0.421 1317 K N -0.274 120.168 120.400 0.071 0.000 2.059 1317 K HA -0.238 4.082 4.320 0.000 0.000 0.212 1317 K C 2.220 178.869 176.600 0.083 0.000 1.050 1317 K CA 1.863 58.187 56.287 0.063 0.000 0.927 1317 K CB -0.492 32.045 32.500 0.061 0.000 0.714 1317 K HN 0.459 8.709 8.250 0.000 0.000 0.447 1318 Y N 1.829 122.130 120.300 0.002 0.000 2.151 1318 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 1318 Y C 2.152 178.053 175.900 0.002 0.000 1.166 1318 Y CA 2.496 60.598 58.100 0.003 0.000 1.163 1318 Y CB -0.640 37.821 38.460 0.003 0.000 0.974 1318 Y HN 0.130 8.410 8.280 0.000 0.000 0.511 1319 T N -0.753 113.841 114.554 0.066 0.000 2.674 1319 T HA -0.220 4.130 4.350 0.000 0.000 0.265 1319 T C 1.904 176.547 174.700 -0.096 0.000 1.039 1319 T CA 1.896 63.979 62.100 -0.030 0.000 1.150 1319 T CB -0.762 68.142 68.868 0.060 0.000 0.864 1319 T HN 0.473 8.713 8.240 0.000 0.000 0.427 1320 S N 1.210 116.883 115.700 -0.045 0.000 2.727 1320 S HA 0.267 4.737 4.470 0.000 0.000 0.226 1320 S C 1.786 176.345 174.600 -0.069 0.000 0.963 1320 S CA 0.433 58.606 58.200 -0.046 0.000 0.950 1320 S CB -0.457 62.733 63.200 -0.018 0.000 0.779 1320 S HN 0.440 8.750 8.310 0.000 0.000 0.532 1321 A N 0.313 123.059 122.820 -0.123 0.000 2.206 1321 A HA 0.361 4.681 4.320 0.000 0.000 0.211 1321 A C 0.924 178.432 177.584 -0.127 0.000 1.158 1321 A CA 0.270 52.227 52.037 -0.132 0.000 0.761 1321 A CB 0.031 18.908 19.000 -0.205 0.000 0.801 1321 A HN 0.575 8.725 8.150 0.000 0.000 0.473 1322 K N 0.000 120.326 120.400 -0.124 0.000 2.780 1322 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1322 K CA 0.000 56.229 56.287 -0.096 0.000 0.838 1322 K CB 0.000 32.428 32.500 -0.120 0.000 1.064 1322 K HN 0.000 8.250 8.250 0.000 0.000 0.543