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 2kre_1_A DATA FIRST_RESID 1203 DATA SEQUENCE GSHKFAEKVE EIVAKNARAE IDYSDAPDEF RDPLMDTLMT DPVRLPSGTI DATA SEQUENCE MDRSIILRHL LNSPTDPFNR QTLTESMLEP VPELKEQIQA WMREKQNSDH 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 1203 G HA2 0.000 nan 3.960 nan 0.000 0.244 1203 G HA3 0.000 3.985 3.960 0.041 0.000 0.244 1203 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1203 G CA 0.000 45.111 45.100 0.019 0.000 0.502 1204 S N 1.176 116.899 115.700 0.039 0.000 2.481 1204 S HA 0.207 4.608 4.470 -0.115 0.000 0.262 1204 S C 0.019 174.699 174.600 0.133 0.000 1.061 1204 S CA 0.019 58.226 58.200 0.013 0.000 1.039 1204 S CB 0.990 64.225 63.200 0.057 0.000 1.170 1204 S HN -0.139 8.223 8.310 0.088 0.000 0.437 1205 H N 7.997 127.085 119.070 0.030 0.000 2.894 1205 H HA -0.293 4.268 4.556 0.008 0.000 0.299 1205 H C -0.147 175.221 175.328 0.067 0.000 1.022 1205 H CA 1.591 57.652 56.048 0.021 0.000 1.061 1205 H CB 0.318 30.069 29.762 -0.018 0.000 1.519 1205 H HN 0.345 8.397 8.280 -0.381 0.000 0.783 1206 K N -2.768 117.779 120.400 0.246 0.000 2.430 1206 K HA 0.113 4.583 4.320 0.250 0.000 0.268 1206 K C -1.355 175.368 176.600 0.205 0.000 1.043 1206 K CA -0.910 55.510 56.287 0.221 0.000 0.899 1206 K CB 1.542 34.143 32.500 0.168 0.000 1.472 1206 K HN -0.453 7.961 8.250 0.273 0.000 0.451 1207 F N 0.510 120.494 119.950 0.058 0.000 2.350 1207 F HA 0.117 4.670 4.527 0.043 0.000 0.253 1207 F C 0.065 175.889 175.800 0.040 0.000 1.088 1207 F CA 1.205 59.230 58.000 0.042 0.000 1.037 1207 F CB 0.710 39.726 39.000 0.026 0.000 1.107 1207 F HN 0.403 8.939 8.300 0.393 0.000 0.603 1208 A N -1.190 121.792 122.820 0.270 0.000 2.286 1208 A HA 0.251 4.637 4.320 0.110 0.000 0.286 1208 A C 0.409 178.055 177.584 0.103 0.000 1.097 1208 A CA -0.777 51.346 52.037 0.144 0.000 0.821 1208 A CB 1.360 20.437 19.000 0.128 0.000 1.076 1208 A HN -0.203 8.150 8.150 0.339 0.000 0.490 1209 E N -1.140 119.102 120.200 0.070 0.000 2.370 1209 E HA -0.366 4.018 4.350 0.057 0.000 0.205 1209 E C 0.102 176.735 176.600 0.055 0.000 1.037 1209 E CA 1.648 58.082 56.400 0.056 0.000 0.845 1209 E CB -0.241 29.483 29.700 0.040 0.000 0.753 1209 E HN 0.238 8.635 8.360 0.062 0.000 0.507 1210 K N 0.577 121.014 120.400 0.062 0.000 2.160 1210 K HA -0.220 4.124 4.320 0.040 0.000 0.263 1210 K C -0.462 176.171 176.600 0.055 0.000 1.120 1210 K CA -0.131 56.187 56.287 0.052 0.000 1.115 1210 K CB -1.109 31.422 32.500 0.052 0.000 0.971 1210 K HN -0.389 7.815 8.250 0.070 0.089 0.400 1211 V N 5.704 125.644 119.914 0.042 0.000 2.694 1211 V HA -0.220 3.928 4.120 0.047 0.000 0.306 1211 V C -0.270 175.845 176.094 0.035 0.000 1.054 1211 V CA 1.815 64.138 62.300 0.038 0.000 1.161 1211 V CB 0.816 32.654 31.823 0.024 0.000 0.916 1211 V HN -0.033 8.178 8.190 0.035 0.000 0.490 1212 E N 6.603 126.826 120.200 0.039 0.000 2.231 1212 E HA 0.335 4.699 4.350 0.023 0.000 0.117 1212 E C -1.636 174.982 176.600 0.031 0.000 1.448 1212 E CA -0.295 56.125 56.400 0.032 0.000 0.904 1212 E CB 1.596 31.317 29.700 0.036 0.000 2.047 1212 E HN 0.210 8.597 8.360 0.045 0.000 0.573 1213 E N 0.652 120.872 120.200 0.034 0.000 2.433 1213 E HA 0.382 4.752 4.350 0.033 0.000 0.278 1213 E C -1.239 175.386 176.600 0.041 0.000 0.976 1213 E CA -1.133 55.286 56.400 0.032 0.000 0.793 1213 E CB 2.555 32.266 29.700 0.019 0.000 1.311 1213 E HN 0.044 8.424 8.360 0.033 0.000 0.460 1214 I N 1.504 122.100 120.570 0.044 0.000 2.668 1214 I HA -0.089 4.121 4.170 0.066 0.000 0.309 1214 I C -0.934 175.202 176.117 0.031 0.000 1.195 1214 I CA 1.410 62.740 61.300 0.050 0.000 1.919 1214 I CB -2.543 35.488 38.000 0.052 0.000 1.551 1214 I HN 0.382 8.616 8.210 0.039 0.000 0.908 1215 V N 6.514 126.442 119.914 0.023 0.000 4.535 1215 V HA 0.002 4.128 4.120 0.009 0.000 0.173 1215 V C -0.353 175.739 176.094 -0.002 0.000 1.036 1215 V CA -0.586 61.720 62.300 0.009 0.000 1.412 1215 V CB 0.770 32.596 31.823 0.005 0.000 1.991 1215 V HN 0.192 8.371 8.190 0.028 0.028 0.469 1216 A N 2.079 124.890 122.820 -0.014 0.000 2.705 1216 A HA -0.225 4.076 4.320 -0.033 0.000 0.295 1216 A C 0.044 177.601 177.584 -0.045 0.000 1.518 1216 A CA 0.493 52.509 52.037 -0.036 0.000 1.127 1216 A CB -1.286 17.680 19.000 -0.056 0.000 0.894 1216 A HN 0.014 8.158 8.150 -0.010 0.000 0.558 1217 K N 1.542 121.925 120.400 -0.029 0.000 2.485 1217 K HA -0.216 4.098 4.320 -0.010 0.000 0.277 1217 K C -0.318 176.252 176.600 -0.050 0.000 0.990 1217 K CA 0.604 56.877 56.287 -0.024 0.000 0.994 1217 K CB 0.028 32.520 32.500 -0.013 0.000 0.906 1217 K HN -0.357 7.884 8.250 -0.022 -0.004 0.488 1218 N N -0.329 118.344 118.700 -0.043 0.000 1.842 1218 N HA -0.074 4.629 4.740 -0.062 0.000 0.226 1218 N C -1.242 174.261 175.510 -0.012 0.000 1.431 1218 N CA 1.079 54.089 53.050 -0.067 0.000 0.722 1218 N CB 0.408 38.785 38.487 -0.183 0.000 1.040 1218 N HN 0.649 9.021 8.380 -0.014 0.000 0.534 1219 A N 0.269 123.101 122.820 0.021 0.000 3.411 1219 A HA 0.050 4.386 4.320 0.026 0.000 0.238 1219 A C -0.710 176.888 177.584 0.023 0.000 1.140 1219 A CA -0.089 51.971 52.037 0.038 0.000 0.980 1219 A CB 0.116 19.170 19.000 0.090 0.000 1.371 1219 A HN -0.227 7.933 8.150 0.017 0.000 0.700 1220 R N -0.995 119.512 120.500 0.011 0.000 3.460 1220 R HA -0.371 3.972 4.340 0.006 0.000 0.602 1220 R C -0.212 176.095 176.300 0.011 0.000 0.241 1220 R CA 1.649 57.753 56.100 0.007 0.000 1.856 1220 R CB -0.551 29.749 30.300 0.001 0.000 0.839 1220 R HN 0.025 8.300 8.270 0.008 0.000 0.630 1221 A N -2.063 120.759 122.820 0.003 0.000 2.456 1221 A HA 0.224 4.553 4.320 0.015 0.000 0.237 1221 A C -1.224 176.352 177.584 -0.012 0.000 1.217 1221 A CA 0.037 52.077 52.037 0.004 0.000 0.962 1221 A CB 0.468 19.472 19.000 0.006 0.000 1.079 1221 A HN 0.344 8.493 8.150 -0.002 0.000 0.536 1222 E N -3.071 117.111 120.200 -0.029 0.000 2.264 1222 E HA 0.192 4.500 4.350 -0.069 0.000 0.260 1222 E C -1.735 174.794 176.600 -0.118 0.000 0.961 1222 E CA -2.162 54.197 56.400 -0.068 0.000 0.834 1222 E CB 2.465 32.129 29.700 -0.059 0.000 1.230 1222 E HN -0.468 7.879 8.360 -0.022 0.000 0.412 1223 I N 0.369 120.795 120.570 -0.240 0.000 2.428 1223 I HA 0.075 4.099 4.170 -0.243 0.000 0.296 1223 I C 0.133 175.968 176.117 -0.471 0.000 0.985 1223 I CA -0.624 60.431 61.300 -0.408 0.000 1.260 1223 I CB 1.026 38.596 38.000 -0.715 0.000 1.389 1223 I HN 0.065 8.126 8.210 -0.248 0.000 0.484 1224 D N 7.495 127.722 120.400 -0.288 0.000 2.633 1224 D HA -0.383 4.229 4.640 -0.046 0.000 0.206 1224 D C 0.581 176.828 176.300 -0.088 0.000 1.055 1224 D CA 2.714 56.645 54.000 -0.115 0.000 0.903 1224 D CB -0.948 39.853 40.800 0.002 0.000 1.115 1224 D HN 0.487 8.738 8.370 -0.199 0.000 0.479 1225 Y N -3.012 117.293 120.300 0.008 0.000 2.666 1225 Y HA -0.054 4.748 4.550 0.420 0.000 0.337 1225 Y C -0.605 175.430 175.900 0.225 0.000 1.188 1225 Y CA -0.994 57.219 58.100 0.189 0.000 1.952 1225 Y CB -1.963 36.483 38.460 -0.023 0.000 1.950 1225 Y HN -0.169 8.124 8.280 0.022 0.000 0.411 1226 S N 1.031 116.799 115.700 0.113 0.000 2.502 1226 S HA 0.034 4.512 4.470 0.015 0.000 0.215 1226 S C 0.160 174.840 174.600 0.133 0.000 1.009 1226 S CA 1.031 59.265 58.200 0.056 0.000 0.908 1226 S CB 1.271 64.463 63.200 -0.012 0.000 0.801 1226 S HN 0.560 8.920 8.310 0.145 0.037 0.505 1227 D N -0.025 120.489 120.400 0.190 0.000 2.954 1227 D HA 0.122 4.828 4.640 0.110 0.000 0.266 1227 D C -1.807 174.563 176.300 0.117 0.000 1.277 1227 D CA 0.613 54.691 54.000 0.131 0.000 1.130 1227 D CB 2.708 43.554 40.800 0.077 0.000 1.440 1227 D HN -0.413 8.112 8.370 0.259 0.000 0.427 1228 A N -0.561 122.340 122.820 0.135 0.000 2.441 1228 A HA -0.193 4.054 4.320 -0.122 0.000 0.686 1228 A C -2.528 174.869 177.584 -0.311 0.000 0.143 1228 A CA -0.369 51.563 52.037 -0.176 0.000 0.029 1228 A CB -1.130 17.661 19.000 -0.349 0.000 3.973 1228 A HN -0.181 8.105 8.150 0.228 0.000 0.548 1229 P HA -0.139 4.125 4.420 -0.261 0.000 0.272 1229 P C -0.354 176.719 177.300 -0.379 0.000 1.239 1229 P CA -0.488 62.354 63.100 -0.431 0.000 0.807 1229 P CB 0.171 31.527 31.700 -0.574 0.000 0.951 1230 D N 0.000 120.240 120.400 -0.267 0.000 2.924 1230 D HA -0.208 4.341 4.640 -0.151 0.000 0.239 1230 D C -0.908 175.257 176.300 -0.224 0.000 1.198 1230 D CA 1.037 54.922 54.000 -0.192 0.000 0.958 1230 D CB -1.492 39.229 40.800 -0.132 0.000 1.169 1230 D HN 0.237 8.466 8.370 -0.235 0.000 0.438 1231 E N -0.799 119.198 120.200 -0.337 0.000 3.567 1231 E HA 0.011 4.272 4.350 -0.149 0.000 0.207 1231 E C 0.188 176.747 176.600 -0.068 0.000 1.278 1231 E CA 0.084 56.317 56.400 -0.278 0.000 1.316 1231 E CB 1.047 30.432 29.700 -0.526 0.000 2.414 1231 E HN 0.165 8.140 8.360 -0.432 0.126 0.544 1232 F N -2.722 117.128 119.950 -0.166 0.000 2.605 1232 F HA -0.242 4.234 4.527 -0.086 0.000 0.296 1232 F C 0.270 176.030 175.800 -0.067 0.000 1.146 1232 F CA -0.368 57.559 58.000 -0.122 0.000 1.478 1232 F CB -1.494 37.399 39.000 -0.178 0.000 1.107 1232 F HN -0.227 7.365 8.300 -1.180 0.000 0.600 1233 R N -2.323 118.203 120.500 0.043 0.000 2.459 1233 R HA -0.086 4.295 4.340 0.068 0.000 0.281 1233 R C -1.210 175.116 176.300 0.042 0.000 1.050 1233 R CA -0.731 55.390 56.100 0.034 0.000 1.055 1233 R CB 0.980 31.268 30.300 -0.019 0.000 1.045 1233 R HN -0.803 7.384 8.270 -0.063 0.045 0.495 1234 D N 2.968 123.402 120.400 0.056 0.000 2.371 1234 D HA 0.114 4.792 4.640 0.062 0.000 0.256 1234 D C -0.067 176.280 176.300 0.078 0.000 1.193 1234 D CA -1.749 52.290 54.000 0.065 0.000 0.881 1234 D CB 1.164 42.005 40.800 0.069 0.000 1.143 1234 D HN -0.332 7.973 8.370 0.060 0.101 0.473 1235 P HA -0.212 4.213 4.420 0.008 0.000 0.218 1235 P C -0.533 176.960 177.300 0.321 0.000 1.146 1235 P CA 2.108 65.251 63.100 0.072 0.000 0.820 1235 P CB 0.271 31.902 31.700 -0.115 0.000 0.778 1236 L N -4.621 116.807 121.223 0.343 0.000 2.541 1236 L HA 0.172 4.693 4.340 0.303 0.000 0.187 1236 L C 1.107 178.026 176.870 0.081 0.000 1.098 1236 L CA 1.800 56.784 54.840 0.240 0.000 0.846 1236 L CB 0.459 42.548 42.059 0.050 0.000 1.151 1236 L HN 0.433 9.315 8.230 0.250 -0.502 0.492 1237 M N -1.548 118.089 119.600 0.060 0.000 2.476 1237 M HA -0.152 4.336 4.480 0.013 0.000 0.262 1237 M C -0.215 176.110 176.300 0.042 0.000 1.079 1237 M CA -0.241 55.079 55.300 0.033 0.000 1.104 1237 M CB 0.613 33.230 32.600 0.029 0.000 1.409 1237 M HN -0.621 8.113 8.290 0.079 -0.397 0.467 1238 D N -5.106 115.327 120.400 0.056 0.000 3.068 1238 D HA -0.359 4.431 4.640 0.040 -0.126 0.219 1238 D C -1.116 175.211 176.300 0.045 0.000 1.175 1238 D CA 1.423 55.449 54.000 0.043 0.000 0.942 1238 D CB -1.525 39.295 40.800 0.034 0.000 1.127 1238 D HN 0.107 8.357 8.370 0.075 0.165 0.404 1239 T N -2.401 112.184 114.554 0.052 0.000 2.875 1239 T HA 0.007 4.395 4.350 0.064 0.000 0.284 1239 T C -0.092 174.658 174.700 0.083 0.000 0.995 1239 T CA -1.009 61.129 62.100 0.062 0.000 1.060 1239 T CB 0.810 69.709 68.868 0.052 0.000 0.967 1239 T HN -0.775 7.369 8.240 0.051 0.127 0.476 1240 L N 9.185 130.475 121.223 0.112 0.000 2.737 1240 L HA -0.199 4.441 4.340 0.161 -0.204 0.275 1240 L C 0.034 176.971 176.870 0.113 0.000 1.179 1240 L CA 1.172 56.101 54.840 0.147 0.000 0.970 1240 L CB 0.255 42.439 42.059 0.210 0.000 1.268 1240 L HN 0.653 8.951 8.230 0.115 0.000 0.485 1241 M N 6.219 125.878 119.600 0.099 0.000 2.250 1241 M HA -0.138 4.479 4.480 0.065 -0.098 0.325 1241 M C 0.561 176.898 176.300 0.063 0.000 1.084 1241 M CA 2.070 57.413 55.300 0.071 0.000 1.161 1241 M CB 0.679 33.316 32.600 0.061 0.000 1.481 1241 M HN -0.225 8.132 8.290 0.111 0.000 0.449 1242 T N -4.307 110.277 114.554 0.050 0.000 3.044 1242 T HA 0.120 4.497 4.350 0.045 0.000 0.260 1242 T C -0.759 173.957 174.700 0.027 0.000 1.019 1242 T CA -0.803 61.322 62.100 0.042 0.000 0.921 1242 T CB 0.714 69.608 68.868 0.043 0.000 1.053 1242 T HN 1.228 10.293 8.240 0.047 -0.797 0.533 1243 D N -1.219 119.196 120.400 0.025 0.000 2.492 1243 D HA 0.247 4.893 4.640 0.009 0.000 0.229 1243 D C -2.934 173.377 176.300 0.020 0.000 1.345 1243 D CA -1.577 52.433 54.000 0.018 0.000 0.912 1243 D CB 0.577 41.389 40.800 0.020 0.000 1.526 1243 D HN -0.863 7.568 8.370 0.032 -0.041 0.505 1244 P HA 0.655 5.341 4.420 0.026 -0.250 0.276 1244 P C -1.303 176.005 177.300 0.014 0.000 1.264 1244 P CA -0.535 62.575 63.100 0.017 0.000 0.769 1244 P CB 0.192 31.898 31.700 0.011 0.000 0.840 1245 V N -1.112 118.814 119.914 0.020 0.000 2.823 1245 V HA 0.521 4.649 4.120 0.013 0.000 0.312 1245 V C -1.623 174.482 176.094 0.019 0.000 1.072 1245 V CA -3.277 59.034 62.300 0.018 0.000 0.937 1245 V CB 3.306 35.142 31.823 0.023 0.000 1.013 1245 V HN 0.482 8.688 8.190 0.026 0.000 0.430 1246 R N 2.444 122.953 120.500 0.014 0.000 2.297 1246 R HA 0.229 4.574 4.340 0.009 0.000 0.308 1246 R C -1.191 175.120 176.300 0.018 0.000 1.029 1246 R CA -1.248 54.859 56.100 0.012 0.000 0.929 1246 R CB 1.721 32.024 30.300 0.005 0.000 1.046 1246 R HN 0.792 8.960 8.270 0.012 0.109 0.461 1247 L N 5.039 126.276 121.223 0.022 0.000 2.344 1247 L HA 0.551 4.912 4.340 0.034 0.000 0.272 1247 L C -0.330 176.554 176.870 0.023 0.000 1.035 1247 L CA -2.887 51.973 54.840 0.032 0.000 0.807 1247 L CB 0.308 42.399 42.059 0.054 0.000 1.237 1247 L HN -0.044 8.196 8.230 0.016 0.000 0.442 1248 P HA -0.280 4.148 4.420 0.013 0.000 0.216 1248 P C 0.675 177.985 177.300 0.017 0.000 1.157 1248 P CA 2.507 65.618 63.100 0.019 0.000 0.880 1248 P CB -0.005 31.708 31.700 0.021 0.000 0.791 1249 S N -2.200 113.516 115.700 0.027 0.000 2.392 1249 S HA -0.222 4.262 4.470 0.024 0.000 0.232 1249 S C 0.767 175.368 174.600 0.002 0.000 1.041 1249 S CA 1.167 59.382 58.200 0.024 0.000 1.026 1249 S CB 0.228 63.457 63.200 0.048 0.000 0.845 1249 S HN -0.156 8.171 8.310 0.038 0.005 0.465 1250 G N 1.530 110.327 108.800 -0.005 0.000 2.337 1250 G HA2 -0.210 3.768 3.960 -0.017 0.000 0.134 1250 G HA3 -0.210 3.734 3.960 -0.027 0.000 0.134 1250 G C -1.592 173.277 174.900 -0.050 0.000 1.052 1250 G CA -0.350 44.736 45.100 -0.024 0.000 0.737 1250 G HN -0.149 8.014 8.290 0.006 0.131 0.485 1251 T N -1.157 113.372 114.554 -0.042 0.000 2.916 1251 T HA 0.275 4.561 4.350 -0.107 0.000 0.298 1251 T C -1.284 173.398 174.700 -0.029 0.000 1.031 1251 T CA -1.780 60.275 62.100 -0.077 0.000 0.993 1251 T CB 2.659 71.450 68.868 -0.128 0.000 1.045 1251 T HN -0.726 7.505 8.240 -0.014 0.000 0.454 1252 I N 6.195 126.745 120.570 -0.033 0.000 2.336 1252 I HA 0.692 5.119 4.170 0.010 -0.251 0.292 1252 I C -0.594 175.533 176.117 0.017 0.000 0.991 1252 I CA -1.036 60.263 61.300 -0.001 0.000 1.227 1252 I CB 0.872 38.872 38.000 0.000 0.000 1.366 1252 I HN 0.519 8.693 8.210 -0.060 0.000 0.466 1253 M N 3.414 123.036 119.600 0.037 0.000 3.163 1253 M HA 0.525 5.038 4.480 0.054 0.000 0.287 1253 M C -2.266 174.063 176.300 0.048 0.000 1.323 1253 M CA -2.359 52.973 55.300 0.054 0.000 0.760 1253 M CB 2.448 35.095 32.600 0.078 0.000 1.770 1253 M HN 0.011 8.323 8.290 0.036 0.000 0.431 1254 D N 0.767 121.197 120.400 0.049 0.000 2.380 1254 D HA 0.273 5.152 4.640 0.040 -0.215 0.230 1254 D C 1.006 177.332 176.300 0.043 0.000 1.154 1254 D CA -0.567 53.458 54.000 0.043 0.000 0.859 1254 D CB 1.393 42.219 40.800 0.043 0.000 1.045 1254 D HN 0.191 8.593 8.370 0.053 0.000 0.495 1255 R N 6.192 126.716 120.500 0.040 0.000 2.316 1255 R HA -0.428 3.940 4.340 0.048 0.000 0.257 1255 R C 1.695 178.021 176.300 0.043 0.000 1.198 1255 R CA 2.655 58.779 56.100 0.041 0.000 1.026 1255 R CB -0.280 30.039 30.300 0.032 0.000 0.872 1255 R HN 0.382 8.672 8.270 0.035 0.001 0.482 1256 S N -0.690 115.034 115.700 0.039 0.000 2.325 1256 S HA -0.150 4.342 4.470 0.037 0.000 0.214 1256 S C 2.323 176.948 174.600 0.042 0.000 1.031 1256 S CA 3.486 61.709 58.200 0.038 0.000 0.972 1256 S CB -0.060 63.160 63.200 0.034 0.000 0.908 1256 S HN -0.053 8.635 8.310 0.038 -0.355 0.453 1257 I N 1.993 122.585 120.570 0.036 0.000 2.623 1257 I HA -0.363 3.820 4.170 0.022 0.000 0.261 1257 I C 1.635 177.781 176.117 0.047 0.000 1.204 1257 I CA 2.561 63.876 61.300 0.025 0.000 1.444 1257 I CB -1.279 36.724 38.000 0.004 0.000 1.094 1257 I HN -0.475 7.756 8.210 0.035 0.000 0.451 1258 I N -0.991 119.623 120.570 0.074 0.000 2.703 1258 I HA -0.232 4.060 4.170 0.203 0.000 0.259 1258 I C 1.656 177.849 176.117 0.126 0.000 1.151 1258 I CA 0.349 61.729 61.300 0.133 0.000 1.470 1258 I CB -1.127 36.938 38.000 0.109 0.000 1.112 1258 I HN -0.500 7.638 8.210 0.060 0.108 0.437 1259 L N 0.473 121.743 121.223 0.078 0.000 1.990 1259 L HA -0.426 3.944 4.340 0.050 0.000 0.213 1259 L C 2.010 178.917 176.870 0.062 0.000 1.072 1259 L CA 3.451 58.325 54.840 0.058 0.000 0.755 1259 L CB -0.304 41.780 42.059 0.042 0.000 0.889 1259 L HN 0.305 8.443 8.230 0.066 0.131 0.432 1260 R N -3.986 116.556 120.500 0.070 0.000 2.090 1260 R HA -0.254 4.114 4.340 0.047 0.000 0.228 1260 R C 2.138 178.502 176.300 0.107 0.000 1.110 1260 R CA 2.465 58.606 56.100 0.068 0.000 0.973 1260 R CB -0.854 29.479 30.300 0.056 0.000 0.869 1260 R HN -0.622 7.689 8.270 0.067 0.000 0.440 1261 H N 2.982 122.055 119.070 0.005 0.000 2.362 1261 H HA -0.273 4.280 4.556 -0.005 0.000 0.294 1261 H C 1.376 176.706 175.328 0.003 0.000 1.113 1261 H CA 2.700 58.750 56.048 0.002 0.000 1.253 1261 H CB -0.392 29.375 29.762 0.008 0.000 1.363 1261 H HN -0.666 7.671 8.280 0.200 0.063 0.494 1262 L N -4.359 116.849 121.223 -0.024 0.000 2.551 1262 L HA -0.167 4.057 4.340 -0.193 0.000 0.228 1262 L C 1.426 178.260 176.870 -0.059 0.000 1.153 1262 L CA 1.939 56.722 54.840 -0.094 0.000 0.851 1262 L CB -0.214 41.824 42.059 -0.035 0.000 0.959 1262 L HN -0.525 7.735 8.230 0.067 0.010 0.451 1263 L N -0.407 120.804 121.223 -0.020 0.000 2.202 1263 L HA -0.129 4.203 4.340 -0.015 0.000 0.205 1263 L C 0.876 177.738 176.870 -0.014 0.000 1.083 1263 L CA 1.604 56.438 54.840 -0.009 0.000 0.790 1263 L CB 1.060 43.125 42.059 0.010 0.000 0.942 1263 L HN 0.425 8.435 8.230 0.008 0.224 0.452 1264 N N -3.865 114.832 118.700 -0.006 0.000 2.416 1264 N HA -0.012 4.723 4.740 -0.009 0.000 0.267 1264 N C -0.673 174.826 175.510 -0.018 0.000 1.294 1264 N CA -0.120 52.930 53.050 -0.000 0.000 0.891 1264 N CB 0.826 39.330 38.487 0.027 0.000 1.238 1264 N HN -0.610 7.775 8.380 0.009 0.000 0.508 1265 S N -0.280 115.357 115.700 -0.105 0.000 2.402 1265 S HA 0.003 4.399 4.470 -0.123 0.000 0.308 1265 S C -2.510 171.809 174.600 -0.468 0.000 0.596 1265 S CA -0.443 57.639 58.200 -0.197 0.000 0.706 1265 S CB 0.660 63.815 63.200 -0.074 0.000 1.117 1265 S HN -0.715 7.466 8.310 -0.114 0.060 0.518 1266 P HA 0.204 4.441 4.420 -0.305 0.000 0.255 1266 P C -1.494 175.680 177.300 -0.210 0.000 1.427 1266 P CA 0.100 63.047 63.100 -0.254 0.000 0.863 1266 P CB -0.236 31.390 31.700 -0.124 0.000 1.444 1267 T N -1.325 113.079 114.554 -0.250 0.000 2.840 1267 T HA 0.199 4.773 4.350 -0.023 -0.238 0.287 1267 T C -1.029 173.748 174.700 0.128 0.000 0.991 1267 T CA -2.510 59.558 62.100 -0.054 0.000 0.964 1267 T CB 2.308 71.169 68.868 -0.012 0.000 0.954 1267 T HN -0.671 7.208 8.240 -0.387 0.130 0.438 1268 D N 5.933 126.459 120.400 0.211 0.000 2.949 1268 D HA -0.309 4.580 4.640 0.416 0.000 0.208 1268 D C -0.302 176.211 176.300 0.355 0.000 1.104 1268 D CA 1.477 55.682 54.000 0.341 0.000 0.801 1268 D CB 1.648 42.581 40.800 0.222 0.000 1.182 1268 D HN 0.579 8.957 8.370 0.124 0.067 0.517 1269 P HA -0.050 4.331 4.420 -0.064 0.000 0.241 1269 P C -1.502 175.608 177.300 -0.318 0.000 1.191 1269 P CA 1.202 64.183 63.100 -0.198 0.000 0.771 1269 P CB 0.404 31.772 31.700 -0.552 0.000 0.929 1270 F N -3.072 116.888 119.950 0.017 0.000 2.496 1270 F HA 0.108 4.635 4.527 0.001 0.000 0.201 1270 F C 0.961 176.775 175.800 0.022 0.000 1.140 1270 F CA 0.633 58.639 58.000 0.010 0.000 0.981 1270 F CB 0.883 39.885 39.000 0.003 0.000 1.222 1270 F HN -0.275 8.550 8.300 0.263 -0.368 0.653 1271 N N 0.707 119.571 118.700 0.274 0.000 2.678 1271 N HA -0.254 4.560 4.740 0.124 0.000 0.223 1271 N C -0.937 174.637 175.510 0.106 0.000 1.455 1271 N CA -0.172 52.965 53.050 0.144 0.000 0.907 1271 N CB -1.960 36.590 38.487 0.104 0.000 1.239 1271 N HN 0.115 8.658 8.380 0.340 0.041 0.497 1272 R N -4.621 115.942 120.500 0.105 0.000 2.629 1272 R HA -0.535 4.060 4.340 0.093 -0.199 0.225 1272 R C -1.112 175.229 176.300 0.068 0.000 0.777 1272 R CA 1.364 57.511 56.100 0.079 0.000 0.528 1272 R CB -2.862 27.468 30.300 0.050 0.000 1.182 1272 R HN 0.252 8.441 8.270 0.115 0.151 0.520 1273 Q N -1.482 118.368 119.800 0.084 0.000 2.312 1273 Q HA 0.255 4.621 4.340 0.044 0.000 0.263 1273 Q C -0.070 175.959 176.000 0.049 0.000 0.995 1273 Q CA -1.674 54.165 55.803 0.060 0.000 0.853 1273 Q CB 3.882 32.657 28.738 0.063 0.000 1.300 1273 Q HN -0.237 8.249 8.270 0.115 -0.146 0.448 1274 T N 3.849 118.418 114.554 0.026 0.000 2.718 1274 T HA -0.399 4.044 4.350 -0.006 -0.096 0.265 1274 T C -0.886 173.824 174.700 0.016 0.000 1.014 1274 T CA 1.627 63.732 62.100 0.009 0.000 1.172 1274 T CB -0.007 68.864 68.868 0.004 0.000 1.007 1274 T HN 0.338 8.592 8.240 0.023 0.000 0.500 1275 L N 7.007 128.230 121.223 0.000 0.000 2.296 1275 L HA 0.236 4.599 4.340 0.039 0.000 0.286 1275 L C -1.166 175.703 176.870 -0.002 0.000 1.023 1275 L CA -1.500 53.350 54.840 0.018 0.000 0.812 1275 L CB 0.967 43.050 42.059 0.040 0.000 1.223 1275 L HN 0.920 9.002 8.230 -0.030 0.130 0.421 1276 T N 4.238 118.800 114.554 0.013 0.000 2.864 1276 T HA 0.254 4.602 4.350 -0.004 0.000 0.299 1276 T C -0.804 173.905 174.700 0.015 0.000 1.011 1276 T CA -1.739 60.365 62.100 0.006 0.000 0.975 1276 T CB 0.877 69.747 68.868 0.005 0.000 0.962 1276 T HN 0.218 8.472 8.240 0.024 0.000 0.448 1277 E N 7.503 127.712 120.200 0.014 0.000 2.455 1277 E HA -0.202 4.165 4.350 0.028 0.000 0.259 1277 E C 0.067 176.676 176.600 0.015 0.000 1.245 1277 E CA 1.201 57.613 56.400 0.020 0.000 1.013 1277 E CB 0.011 29.722 29.700 0.019 0.000 0.978 1277 E HN 0.306 8.670 8.360 0.007 0.000 0.479 1278 S N -5.524 110.185 115.700 0.016 0.000 2.242 1278 S HA -0.347 4.130 4.470 0.012 0.000 0.233 1278 S C -0.367 174.240 174.600 0.012 0.000 1.183 1278 S CA 2.465 60.673 58.200 0.012 0.000 1.639 1278 S CB -1.056 62.149 63.200 0.009 0.000 2.135 1278 S HN 0.499 8.821 8.310 0.019 0.000 0.602 1279 M N 0.997 120.605 119.600 0.013 0.000 2.631 1279 M HA 0.053 4.539 4.480 0.010 0.000 0.241 1279 M C -0.981 175.328 176.300 0.015 0.000 1.255 1279 M CA -0.207 55.101 55.300 0.012 0.000 0.983 1279 M CB 0.044 32.651 32.600 0.012 0.000 1.580 1279 M HN -0.261 7.866 8.290 0.015 0.172 0.464 1280 L N -5.084 116.149 121.223 0.017 0.000 2.303 1280 L HA 0.403 4.796 4.340 0.018 -0.042 0.266 1280 L C -0.475 176.404 176.870 0.014 0.000 1.011 1280 L CA -2.666 52.185 54.840 0.018 0.000 0.818 1280 L CB 0.812 42.886 42.059 0.025 0.000 1.326 1280 L HN -0.713 7.411 8.230 0.016 0.116 0.435 1281 E N 0.668 120.875 120.200 0.012 0.000 2.133 1281 E HA 0.474 4.829 4.350 0.007 0.000 0.274 1281 E C -1.930 174.675 176.600 0.008 0.000 0.930 1281 E CA -3.695 52.710 56.400 0.008 0.000 0.770 1281 E CB 2.684 32.388 29.700 0.006 0.000 1.104 1281 E HN 0.204 8.572 8.360 0.013 0.000 0.403 1282 P HA 0.023 4.448 4.420 0.007 0.000 0.275 1282 P C -0.994 176.307 177.300 0.001 0.000 1.227 1282 P CA -0.658 62.445 63.100 0.005 0.000 0.781 1282 P CB 0.693 32.396 31.700 0.004 0.000 0.906 1283 V N 2.805 122.718 119.914 -0.001 0.000 2.266 1283 V HA 0.371 4.488 4.120 -0.006 0.000 0.271 1283 V C -0.408 175.677 176.094 -0.014 0.000 1.032 1283 V CA -3.458 58.839 62.300 -0.006 0.000 0.806 1283 V CB -0.142 31.679 31.823 -0.004 0.000 1.052 1283 V HN -0.098 8.093 8.190 0.001 0.000 0.449 1284 P HA 0.048 4.453 4.420 -0.025 0.000 0.221 1284 P C 0.457 177.738 177.300 -0.032 0.000 1.155 1284 P CA 1.392 64.478 63.100 -0.023 0.000 0.812 1284 P CB 0.312 32.002 31.700 -0.017 0.000 0.801 1285 E N -3.668 116.517 120.200 -0.027 0.000 2.455 1285 E HA -0.266 4.066 4.350 -0.030 0.000 0.202 1285 E C 1.088 177.659 176.600 -0.048 0.000 1.045 1285 E CA 1.852 58.234 56.400 -0.030 0.000 0.872 1285 E CB -1.361 28.329 29.700 -0.018 0.000 0.792 1285 E HN 0.402 8.750 8.360 -0.019 0.000 0.542 1286 L N -0.679 120.509 121.223 -0.059 0.000 2.185 1286 L HA -0.060 4.215 4.340 -0.109 0.000 0.198 1286 L C 1.308 178.080 176.870 -0.163 0.000 1.079 1286 L CA 1.571 56.350 54.840 -0.102 0.000 0.780 1286 L CB -0.462 41.557 42.059 -0.066 0.000 0.955 1286 L HN -0.826 7.274 8.230 -0.045 0.103 0.462 1287 K N -0.718 119.615 120.400 -0.111 0.000 2.013 1287 K HA -0.526 3.722 4.320 -0.119 0.000 0.225 1287 K C 2.199 178.720 176.600 -0.133 0.000 1.056 1287 K CA 4.020 60.241 56.287 -0.110 0.000 0.971 1287 K CB -0.398 32.065 32.500 -0.062 0.000 0.731 1287 K HN -0.386 7.818 8.250 -0.076 0.000 0.450 1288 E N -3.004 117.137 120.200 -0.097 0.000 2.095 1288 E HA -0.496 3.809 4.350 -0.075 0.000 0.212 1288 E C 2.290 178.820 176.600 -0.116 0.000 1.044 1288 E CA 2.963 59.311 56.400 -0.087 0.000 0.857 1288 E CB -1.238 28.426 29.700 -0.060 0.000 0.764 1288 E HN -0.397 7.917 8.360 -0.077 0.000 0.462 1289 Q N -0.099 119.610 119.800 -0.151 0.000 2.096 1289 Q HA -0.316 3.975 4.340 -0.082 0.000 0.208 1289 Q C 2.313 178.123 176.000 -0.317 0.000 0.993 1289 Q CA 2.348 58.035 55.803 -0.193 0.000 0.862 1289 Q CB -0.576 28.020 28.738 -0.235 0.000 0.915 1289 Q HN -0.485 7.703 8.270 -0.137 0.000 0.416 1290 I N -0.523 119.738 120.570 -0.514 0.000 2.099 1290 I HA -0.586 3.094 4.170 -0.816 0.000 0.239 1290 I C 2.261 178.322 176.117 -0.092 0.000 1.066 1290 I CA 3.827 64.843 61.300 -0.473 0.000 1.324 1290 I CB -0.405 37.374 38.000 -0.368 0.000 1.037 1290 I HN 0.122 7.975 8.210 -0.473 0.073 0.401 1291 Q N -2.372 117.358 119.800 -0.117 0.000 2.234 1291 Q HA -0.373 3.881 4.340 -0.143 0.000 0.206 1291 Q C 2.609 178.541 176.000 -0.113 0.000 0.980 1291 Q CA 2.662 58.396 55.803 -0.115 0.000 0.869 1291 Q CB -0.868 27.810 28.738 -0.100 0.000 0.912 1291 Q HN -0.084 8.100 8.270 -0.143 0.000 0.436 1292 A N -0.117 122.670 122.820 -0.055 0.000 1.833 1292 A HA -0.161 4.122 4.320 -0.061 0.000 0.215 1292 A C 1.909 179.503 177.584 0.017 0.000 1.275 1292 A CA 2.285 54.310 52.037 -0.021 0.000 0.602 1292 A CB -1.085 17.926 19.000 0.019 0.000 0.929 1292 A HN 0.119 8.094 8.150 -0.064 0.137 0.462 1293 W N 1.228 122.498 121.300 -0.051 0.000 2.303 1293 W HA -0.345 4.512 4.660 0.025 -0.183 0.287 1293 W C 1.277 177.784 176.519 -0.020 0.000 1.213 1293 W CA 3.026 60.387 57.345 0.027 0.000 1.203 1293 W CB -0.024 29.551 29.460 0.192 0.000 1.136 1293 W HN -0.344 8.020 8.180 0.307 0.000 0.547 1294 M N -4.516 114.870 119.600 -0.358 0.000 2.447 1294 M HA -0.098 3.312 4.480 -1.783 0.000 0.264 1294 M C 1.840 177.640 176.300 -0.834 0.000 1.095 1294 M CA 1.557 56.238 55.300 -1.032 0.000 1.125 1294 M CB -0.198 31.958 32.600 -0.739 0.000 1.389 1294 M HN -0.406 7.919 8.290 0.117 0.035 0.459 1295 R N 0.934 121.145 120.500 -0.482 0.000 2.062 1295 R HA -0.370 3.732 4.340 -0.396 0.000 0.231 1295 R C 1.960 178.084 176.300 -0.293 0.000 1.136 1295 R CA 3.806 59.694 56.100 -0.353 0.000 0.948 1295 R CB 0.065 30.234 30.300 -0.220 0.000 0.845 1295 R HN 0.461 8.359 8.270 -0.338 0.169 0.430 1296 E N -2.281 117.764 120.200 -0.258 0.000 2.492 1296 E HA -0.218 4.046 4.350 -0.143 0.000 0.204 1296 E C 0.374 176.847 176.600 -0.211 0.000 1.073 1296 E CA 1.971 58.255 56.400 -0.193 0.000 0.887 1296 E CB -0.760 28.851 29.700 -0.148 0.000 0.813 1296 E HN -0.401 7.810 8.360 -0.249 0.000 0.562 1297 K N -3.801 116.425 120.400 -0.290 0.000 2.792 1297 K HA 0.252 4.495 4.320 -0.128 0.000 0.207 1297 K C -0.512 176.035 176.600 -0.088 0.000 1.103 1297 K CA -1.103 55.068 56.287 -0.192 0.000 1.048 1297 K CB 0.424 32.776 32.500 -0.247 0.000 0.777 1297 K HN -0.730 7.028 8.250 -0.387 0.260 0.468 1298 Q N -1.233 118.484 119.800 -0.139 0.000 2.619 1298 Q HA 0.217 4.560 4.340 0.004 0.000 0.230 1298 Q C 0.150 176.065 176.000 -0.141 0.000 0.871 1298 Q CA 0.830 56.568 55.803 -0.108 0.000 0.934 1298 Q CB 3.254 31.877 28.738 -0.192 0.000 1.183 1298 Q HN 0.243 8.280 8.270 -0.174 0.130 0.631 1299 N N 0.254 118.870 118.700 -0.140 0.000 2.701 1299 N HA -0.361 4.311 4.740 -0.114 0.000 0.252 1299 N C -1.294 174.110 175.510 -0.176 0.000 1.002 1299 N CA 1.187 54.161 53.050 -0.126 0.000 0.758 1299 N CB -1.240 37.200 38.487 -0.079 0.000 0.937 1299 N HN -0.160 8.135 8.380 -0.143 0.000 0.538 1300 S N -3.253 112.317 115.700 -0.216 0.000 2.548 1300 S HA 0.027 4.364 4.470 -0.222 0.000 0.168 1300 S C -1.337 173.060 174.600 -0.337 0.000 1.068 1300 S CA -0.584 57.455 58.200 -0.268 0.000 1.129 1300 S CB 1.069 64.056 63.200 -0.355 0.000 1.435 1300 S HN -0.391 7.786 8.310 -0.209 0.008 0.410 1301 D N 7.351 127.595 120.400 -0.259 0.000 2.522 1301 D HA 0.148 4.523 4.640 -0.441 0.000 0.218 1301 D C -0.252 175.928 176.300 -0.200 0.000 1.149 1301 D CA -0.089 53.737 54.000 -0.289 0.000 0.981 1301 D CB -0.304 40.400 40.800 -0.159 0.000 1.041 1301 D HN 0.296 8.558 8.370 -0.181 0.000 0.518 1302 H N 0.000 119.048 119.070 -0.036 0.000 2.539 1302 H HA 0.000 4.557 4.556 0.002 0.000 0.296 1302 H CA 0.000 56.050 56.048 0.003 0.000 1.023 1302 H CB 0.000 29.786 29.762 0.041 0.000 1.292 1302 H HN 0.000 7.617 8.280 -1.104 0.000 0.496