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 2i1p_1_A DATA FIRST_RESID 1182 DATA SEQUENCE GAMVLNcTSA QFKcADGSSc INSRYRcDGV YDcRDNSDEA GcPTRPPG 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 1182 G HA2 0.000 nan 3.960 nan 0.000 0.244 1182 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 1182 G C 0.000 174.888 174.900 -0.020 0.000 0.946 1182 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 1183 A N 3.130 125.938 122.820 -0.020 0.000 2.527 1183 A HA 0.268 4.579 4.320 -0.015 0.000 0.313 1183 A C -0.653 176.920 177.584 -0.019 0.000 1.410 1183 A CA -0.332 51.694 52.037 -0.017 0.000 1.060 1183 A CB -0.316 18.674 19.000 -0.015 0.000 1.137 1183 A HN 0.218 8.739 8.150 -0.022 -0.384 0.542 1184 M N 2.662 122.252 119.600 -0.017 0.000 3.691 1184 M HA -0.285 4.186 4.480 -0.016 0.000 0.163 1184 M C -1.849 174.437 176.300 -0.022 0.000 1.457 1184 M CA -0.723 54.567 55.300 -0.018 0.000 0.984 1184 M CB -0.929 31.661 32.600 -0.016 0.000 1.313 1184 M HN 0.189 8.470 8.290 -0.015 0.000 0.471 1185 V N 1.672 121.572 119.914 -0.023 0.000 2.485 1185 V HA -0.017 4.307 4.120 -0.036 -0.226 0.287 1185 V C 0.198 176.275 176.094 -0.028 0.000 1.022 1185 V CA -0.338 61.944 62.300 -0.029 0.000 1.067 1185 V CB -0.394 31.412 31.823 -0.028 0.000 0.967 1185 V HN 0.174 8.352 8.190 -0.020 0.000 0.479 1186 L N 7.933 129.135 121.223 -0.034 0.000 2.357 1186 L HA 0.167 4.494 4.340 -0.023 0.000 0.273 1186 L C -1.031 175.821 176.870 -0.030 0.000 1.080 1186 L CA -0.667 54.155 54.840 -0.030 0.000 0.803 1186 L CB 2.735 44.775 42.059 -0.033 0.000 1.174 1186 L HN 0.287 8.491 8.230 -0.043 0.000 0.443 1187 N N 1.750 120.438 118.700 -0.020 0.000 2.426 1187 N HA 0.119 4.847 4.740 -0.020 0.000 0.275 1187 N C -1.067 174.436 175.510 -0.012 0.000 1.019 1187 N CA 0.001 53.042 53.050 -0.016 0.000 0.941 1187 N CB 0.762 39.243 38.487 -0.010 0.000 1.123 1187 N HN 0.134 8.504 8.380 -0.016 0.000 0.486 1188 c N 2.039 120.632 118.600 -0.012 0.000 3.259 1188 c HA 0.478 5.050 4.570 0.004 0.000 0.328 1188 c C -0.190 173.903 174.090 0.005 0.000 1.425 1188 c CA -2.846 53.481 56.329 -0.002 0.000 1.465 1188 c CB 2.171 44.676 42.510 -0.008 0.000 1.890 1188 c HN 0.276 8.496 8.230 -0.016 0.000 0.450 1189 T N 0.002 114.566 114.554 0.016 0.000 2.814 1189 T HA 0.149 4.507 4.350 0.014 0.000 0.284 1189 T C 0.730 175.444 174.700 0.023 0.000 0.998 1189 T CA -1.012 61.100 62.100 0.019 0.000 0.935 1189 T CB 1.270 70.153 68.868 0.024 0.000 1.167 1189 T HN -0.121 8.374 8.240 0.023 -0.241 0.545 1190 S N -0.440 115.275 115.700 0.025 0.000 2.489 1190 S HA -0.122 4.366 4.470 0.029 0.000 0.228 1190 S C 0.797 175.423 174.600 0.044 0.000 0.995 1190 S CA 1.405 59.623 58.200 0.030 0.000 0.934 1190 S CB 0.086 63.301 63.200 0.024 0.000 0.771 1190 S HN 0.185 8.508 8.310 0.021 0.000 0.522 1191 A N 1.646 124.493 122.820 0.044 0.000 1.984 1191 A HA 0.105 4.456 4.320 0.051 0.000 0.214 1191 A C -0.077 177.555 177.584 0.080 0.000 1.173 1191 A CA 0.690 52.758 52.037 0.053 0.000 0.673 1191 A CB 0.356 19.379 19.000 0.039 0.000 0.830 1191 A HN -0.295 7.840 8.150 0.037 0.038 0.453 1192 Q N -1.252 118.596 119.800 0.080 0.000 2.394 1192 Q HA -0.046 4.373 4.340 0.132 0.000 0.248 1192 Q C -0.565 175.530 176.000 0.160 0.000 0.992 1192 Q CA 0.286 56.156 55.803 0.112 0.000 0.888 1192 Q CB 1.090 29.874 28.738 0.078 0.000 1.257 1192 Q HN -0.663 7.643 8.270 0.060 0.000 0.462 1193 F N 4.282 124.255 119.950 0.039 0.000 2.404 1193 F HA 0.202 4.746 4.527 0.029 0.000 0.358 1193 F C -1.602 174.217 175.800 0.032 0.000 1.120 1193 F CA -1.437 56.585 58.000 0.036 0.000 1.144 1193 F CB 1.304 40.331 39.000 0.045 0.000 1.133 1193 F HN 0.492 8.970 8.300 0.296 0.000 0.495 1194 K N 8.890 128.963 120.400 -0.546 0.000 2.249 1194 K HA 0.037 4.252 4.320 -0.369 -0.116 0.280 1194 K C -0.392 175.607 176.600 -1.000 0.000 1.033 1194 K CA -0.126 55.828 56.287 -0.555 0.000 0.946 1194 K CB 0.702 33.031 32.500 -0.285 0.000 1.005 1194 K HN 0.036 8.094 8.250 -0.320 0.000 0.469 1195 c N 5.705 123.951 118.600 -0.591 0.000 2.758 1195 c HA -0.126 4.135 4.570 -0.515 0.000 0.371 1195 c C 1.674 175.601 174.090 -0.271 0.000 1.342 1195 c CA 0.869 56.950 56.329 -0.412 0.000 2.257 1195 c CB 0.749 43.158 42.510 -0.168 0.000 2.621 1195 c HN 0.251 8.255 8.230 -0.377 0.000 0.730 1196 A N 3.066 125.817 122.820 -0.115 0.000 1.877 1196 A HA -0.256 4.038 4.320 -0.043 0.000 0.216 1196 A C 1.249 178.803 177.584 -0.051 0.000 1.186 1196 A CA 2.985 54.995 52.037 -0.045 0.000 0.620 1196 A CB -0.202 18.807 19.000 0.015 0.000 0.822 1196 A HN 0.642 8.758 8.150 -0.057 0.000 0.443 1197 D N -1.981 118.389 120.400 -0.049 0.000 2.317 1197 D HA -0.114 4.507 4.640 -0.032 0.000 0.211 1197 D C 0.483 176.749 176.300 -0.056 0.000 0.966 1197 D CA 0.071 54.046 54.000 -0.042 0.000 0.876 1197 D CB 0.172 40.953 40.800 -0.031 0.000 0.927 1197 D HN -0.080 8.262 8.370 -0.046 0.000 0.519 1198 G N -3.052 105.697 108.800 -0.086 0.000 2.157 1198 G HA2 -0.368 3.583 3.960 -0.132 0.000 0.248 1198 G HA3 -0.368 3.547 3.960 -0.075 0.000 0.248 1198 G C 0.074 174.930 174.900 -0.074 0.000 0.979 1198 G CA 0.453 45.497 45.100 -0.093 0.000 0.650 1198 G HN 0.227 8.285 8.290 -0.105 0.169 0.529 1199 S N -2.678 112.985 115.700 -0.062 0.000 2.481 1199 S HA -0.032 4.610 4.470 -0.039 -0.194 0.231 1199 S C -0.733 173.840 174.600 -0.046 0.000 0.996 1199 S CA 1.635 59.807 58.200 -0.045 0.000 0.942 1199 S CB 0.623 63.803 63.200 -0.034 0.000 0.768 1199 S HN 0.082 8.302 8.310 -0.063 0.052 0.520 1200 S N -2.643 113.019 115.700 -0.064 0.000 2.579 1200 S HA 0.161 4.605 4.470 -0.044 0.000 0.272 1200 S C -1.979 172.569 174.600 -0.086 0.000 1.141 1200 S CA -0.950 57.216 58.200 -0.057 0.000 0.843 1200 S CB 2.959 66.137 63.200 -0.037 0.000 1.122 1200 S HN -0.584 7.627 8.310 -0.085 0.047 0.468 1201 c N 0.989 119.555 118.600 -0.057 0.000 2.498 1201 c HA 0.956 5.610 4.570 -0.119 -0.155 0.316 1201 c C -0.263 173.835 174.090 0.014 0.000 1.209 1201 c CA -1.475 54.822 56.329 -0.053 0.000 1.518 1201 c CB 2.888 45.376 42.510 -0.038 0.000 2.147 1201 c HN 0.467 8.676 8.230 -0.036 0.000 0.483 1202 I N -0.834 119.784 120.570 0.081 0.000 3.170 1202 I HA 0.555 4.784 4.170 0.099 0.000 0.312 1202 I C -1.661 174.593 176.117 0.229 0.000 1.085 1202 I CA -2.782 58.610 61.300 0.153 0.000 0.999 1202 I CB 2.395 40.507 38.000 0.186 0.000 1.233 1202 I HN 1.026 9.282 8.210 0.076 0.000 0.467 1203 N N 0.724 119.604 118.700 0.300 0.000 2.444 1203 N HA -0.011 4.839 4.740 0.184 0.000 0.255 1203 N C 1.288 176.926 175.510 0.213 0.000 1.255 1203 N CA 0.426 53.629 53.050 0.256 0.000 0.933 1203 N CB 1.151 39.806 38.487 0.280 0.000 1.143 1203 N HN 0.219 8.822 8.380 0.372 0.000 0.453 1204 S N 3.041 118.814 115.700 0.121 0.000 2.481 1204 S HA -0.120 4.396 4.470 0.076 0.000 0.231 1204 S C 1.122 175.715 174.600 -0.012 0.000 0.996 1204 S CA 2.718 60.954 58.200 0.061 0.000 0.942 1204 S CB -0.241 62.984 63.200 0.042 0.000 0.768 1204 S HN 0.505 8.876 8.310 0.102 0.000 0.520 1205 R N -1.051 119.410 120.500 -0.065 0.000 2.275 1205 R HA -0.054 4.199 4.340 -0.145 0.000 0.199 1205 R C 0.148 176.274 176.300 -0.290 0.000 0.989 1205 R CA 1.670 57.648 56.100 -0.202 0.000 1.016 1205 R CB -0.533 29.589 30.300 -0.297 0.000 0.918 1205 R HN -0.749 7.658 8.270 -0.033 -0.156 0.473 1206 Y N -2.199 118.106 120.300 0.008 0.000 2.625 1206 Y HA 0.087 4.714 4.550 -0.005 -0.080 0.285 1206 Y C -1.318 174.578 175.900 -0.006 0.000 1.168 1206 Y CA -0.384 57.721 58.100 0.009 0.000 1.250 1206 Y CB -0.302 38.179 38.460 0.036 0.000 1.130 1206 Y HN -0.751 7.383 8.280 0.079 0.194 0.526 1207 R N 1.034 121.563 120.500 0.048 0.000 2.229 1207 R HA 0.064 4.375 4.340 -0.048 0.000 0.332 1207 R C -0.776 175.494 176.300 -0.050 0.000 0.989 1207 R CA -0.879 55.188 56.100 -0.054 0.000 0.842 1207 R CB -0.456 29.741 30.300 -0.171 0.000 1.119 1207 R HN -0.810 7.277 8.270 0.007 0.187 0.456 1208 c N 7.729 126.308 118.600 -0.034 0.000 3.106 1208 c HA -0.211 4.425 4.570 -0.022 -0.079 0.292 1208 c C -0.415 173.662 174.090 -0.022 0.000 1.009 1208 c CA 0.727 57.039 56.329 -0.030 0.000 2.579 1208 c CB -1.667 40.817 42.510 -0.043 0.000 1.535 1208 c HN 0.211 8.679 8.230 -0.025 -0.253 0.470 1209 D N 2.309 122.701 120.400 -0.013 0.000 2.267 1209 D HA 0.183 4.811 4.640 -0.020 0.000 0.297 1209 D C 0.922 177.197 176.300 -0.041 0.000 1.087 1209 D CA 0.060 54.054 54.000 -0.010 0.000 0.864 1209 D CB 1.363 42.193 40.800 0.048 0.000 1.557 1209 D HN 0.415 9.182 8.370 -0.017 -0.407 0.523 1210 G N -0.756 107.991 108.800 -0.088 0.000 2.797 1210 G HA2 -0.230 3.643 3.960 -0.146 0.000 0.195 1210 G HA3 -0.230 3.660 3.960 -0.117 0.000 0.195 1210 G C -0.916 173.780 174.900 -0.341 0.000 1.026 1210 G CA 0.150 45.154 45.100 -0.159 0.000 0.759 1210 G HN 0.081 8.762 8.290 -0.084 -0.441 0.475 1211 V N 1.035 120.780 119.914 -0.282 0.000 2.973 1211 V HA 0.310 4.097 4.120 -0.555 0.000 0.314 1211 V C -1.042 174.815 176.094 -0.394 0.000 1.066 1211 V CA -1.605 60.467 62.300 -0.379 0.000 1.021 1211 V CB 1.560 33.292 31.823 -0.151 0.000 1.076 1211 V HN -0.305 8.097 8.190 -0.145 -0.299 0.462 1212 Y N 0.829 121.140 120.300 0.018 0.000 2.385 1212 Y HA 0.024 4.756 4.550 0.035 -0.162 0.341 1212 Y C -0.651 175.257 175.900 0.013 0.000 0.965 1212 Y CA -1.266 56.848 58.100 0.023 0.000 1.180 1212 Y CB 0.062 38.534 38.460 0.020 0.000 1.139 1212 Y HN 0.085 8.231 8.280 -0.223 0.000 0.502 1213 D N 3.205 123.696 120.400 0.153 0.000 2.355 1213 D HA 0.062 4.714 4.640 0.021 0.000 0.206 1213 D C -0.074 176.278 176.300 0.087 0.000 1.010 1213 D CA 1.553 55.594 54.000 0.069 0.000 0.875 1213 D CB 1.857 42.676 40.800 0.033 0.000 0.966 1213 D HN 0.380 9.394 8.370 0.190 -0.530 0.512 1214 c N -1.562 117.120 118.600 0.138 0.000 2.574 1214 c HA -0.132 4.484 4.570 0.077 0.000 0.335 1214 c C 1.174 175.300 174.090 0.059 0.000 1.493 1214 c CA 0.651 57.043 56.329 0.104 0.000 2.217 1214 c CB 1.500 44.100 42.510 0.151 0.000 2.056 1214 c HN -0.409 8.186 8.230 0.185 -0.254 0.607 1215 R N 0.218 120.736 120.500 0.029 0.000 2.092 1215 R HA -0.198 4.147 4.340 0.009 0.000 0.231 1215 R C 0.661 176.964 176.300 0.005 0.000 1.119 1215 R CA 2.194 58.300 56.100 0.010 0.000 0.970 1215 R CB -0.122 30.175 30.300 -0.005 0.000 0.864 1215 R HN 0.276 8.559 8.270 0.022 0.000 0.440 1216 D N -1.373 119.030 120.400 0.005 0.000 2.818 1216 D HA 0.019 4.633 4.640 -0.044 0.000 0.250 1216 D C -0.220 176.048 176.300 -0.055 0.000 1.496 1216 D CA 0.098 54.080 54.000 -0.029 0.000 1.192 1216 D CB 0.248 41.031 40.800 -0.029 0.000 0.963 1216 D HN 0.030 8.413 8.370 0.021 0.000 0.259 1217 N N -2.724 115.959 118.700 -0.029 0.000 2.170 1217 N HA 0.098 5.009 4.740 0.102 -0.110 0.230 1217 N C -0.306 175.257 175.510 0.089 0.000 1.402 1217 N CA 0.082 53.123 53.050 -0.015 0.000 0.830 1217 N CB 0.545 38.825 38.487 -0.345 0.000 1.259 1217 N HN -0.176 8.204 8.380 0.000 0.000 0.532 1218 S N 0.712 116.485 115.700 0.121 0.000 2.442 1218 S HA -0.262 4.275 4.470 0.112 0.000 0.236 1218 S C 0.903 175.632 174.600 0.216 0.000 1.007 1218 S CA 3.854 62.154 58.200 0.168 0.000 0.965 1218 S CB -0.258 63.061 63.200 0.198 0.000 0.773 1218 S HN -0.355 8.021 8.310 0.109 0.000 0.504 1219 D N 0.600 121.153 120.400 0.254 0.000 2.178 1219 D HA -0.191 4.404 4.640 -0.076 0.000 0.202 1219 D C 1.196 177.506 176.300 0.016 0.000 0.974 1219 D CA 2.600 56.674 54.000 0.124 0.000 0.841 1219 D CB -1.107 39.826 40.800 0.222 0.000 0.953 1219 D HN 0.391 8.877 8.370 0.266 0.044 0.478 1220 E N -1.282 118.989 120.200 0.118 0.000 2.511 1220 E HA 0.142 4.513 4.350 0.034 0.000 0.209 1220 E C 0.534 177.186 176.600 0.088 0.000 0.986 1220 E CA 0.061 56.524 56.400 0.105 0.000 0.974 1220 E CB 0.471 30.293 29.700 0.203 0.000 1.030 1220 E HN -0.495 7.861 8.360 0.189 0.117 0.490 1221 A N -0.522 122.344 122.820 0.077 0.000 1.898 1221 A HA -0.043 4.306 4.320 0.048 0.000 0.214 1221 A C 1.099 178.699 177.584 0.026 0.000 1.183 1221 A CA 1.823 53.889 52.037 0.048 0.000 0.622 1221 A CB 0.116 19.141 19.000 0.042 0.000 0.824 1221 A HN -0.183 7.917 8.150 0.095 0.107 0.444 1222 G N -1.400 107.408 108.800 0.013 0.000 3.541 1222 G HA2 0.001 3.962 3.960 0.000 0.000 0.253 1222 G HA3 0.001 3.950 3.960 -0.019 0.000 0.253 1222 G C -1.319 173.549 174.900 -0.054 0.000 1.017 1222 G CA -0.275 44.816 45.100 -0.016 0.000 1.832 1222 G HN -0.519 7.786 8.290 0.026 0.000 0.649 1223 c N 1.162 119.745 118.600 -0.029 0.000 3.086 1223 c HA 0.290 4.827 4.570 -0.054 0.000 0.311 1223 c C -2.519 171.562 174.090 -0.015 0.000 1.260 1223 c CA -2.341 53.967 56.329 -0.035 0.000 1.426 1223 c CB 2.013 44.504 42.510 -0.032 0.000 1.826 1223 c HN -0.491 7.656 8.230 -0.007 0.079 0.474 1224 P HA -0.038 4.377 4.420 -0.008 0.000 0.260 1224 P C -1.123 176.177 177.300 -0.001 0.000 1.172 1224 P CA 0.082 63.176 63.100 -0.010 0.000 0.760 1224 P CB 0.413 32.105 31.700 -0.014 0.000 0.773 1225 T N 3.069 117.625 114.554 0.003 0.000 2.775 1225 T HA -0.146 4.212 4.350 0.014 0.000 0.287 1225 T C 0.164 174.868 174.700 0.006 0.000 0.909 1225 T CA 0.020 62.125 62.100 0.008 0.000 1.081 1225 T CB -0.584 68.289 68.868 0.009 0.000 0.891 1225 T HN -0.075 8.166 8.240 0.001 0.000 0.544 1226 R N 3.662 124.167 120.500 0.007 0.000 2.532 1226 R HA -0.198 4.144 4.340 0.004 0.000 0.317 1226 R C -2.355 173.945 176.300 -0.000 0.000 1.026 1226 R CA -0.251 55.852 56.100 0.004 0.000 0.846 1226 R CB -1.403 28.901 30.300 0.006 0.000 2.375 1226 R HN 0.143 8.419 8.270 0.011 0.000 0.497 1227 P HA 0.202 4.618 4.420 -0.007 0.000 0.267 1227 P C -2.054 175.242 177.300 -0.006 0.000 1.209 1227 P CA -1.188 61.908 63.100 -0.007 0.000 0.763 1227 P CB 0.067 31.760 31.700 -0.011 0.000 0.816 1228 P HA 0.068 4.486 4.420 -0.004 0.000 0.271 1228 P C -0.429 176.867 177.300 -0.006 0.000 1.216 1228 P CA 0.187 63.284 63.100 -0.005 0.000 0.771 1228 P CB 0.312 32.010 31.700 -0.005 0.000 0.864 1229 G N 0.000 108.797 108.800 -0.006 0.000 5.446 1229 G HA2 0.000 nan 3.960 nan 0.000 0.244 1229 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1229 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 1229 G HN 0.000 8.287 8.290 -0.005 0.000 0.925