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 2l4j_1_A DATA FIRST_RESID 177 DATA SEQUENCE GSPNSSPASG PLPEGWEQAI TPEGEIYYIN HKNKTTSWLD PRLETR 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 177 G HA2 0.000 nan 3.960 nan 0.000 0.244 177 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 177 G C 0.000 174.902 174.900 0.003 0.000 0.946 177 G CA 0.000 45.102 45.100 0.003 0.000 0.502 178 S N 2.086 117.788 115.700 0.002 0.000 2.426 178 S HA -0.270 4.201 4.470 0.002 0.000 0.259 178 S C -0.109 174.492 174.600 0.001 0.000 1.096 178 S CA 3.894 62.095 58.200 0.002 0.000 1.219 178 S CB -2.456 60.744 63.200 0.001 0.000 1.124 178 S HN 0.181 8.492 8.310 0.002 0.000 0.436 179 P HA -0.178 4.243 4.420 0.001 0.000 0.217 179 P C -0.006 177.295 177.300 0.001 0.000 1.151 179 P CA 1.838 64.938 63.100 0.001 0.000 0.849 179 P CB 0.004 31.705 31.700 0.001 0.000 0.787 180 N N -8.368 110.334 118.700 0.002 0.000 2.488 180 N HA -0.083 4.659 4.740 0.003 0.000 0.320 180 N C 0.018 175.530 175.510 0.003 0.000 0.849 180 N CA 0.647 53.699 53.050 0.003 0.000 1.241 180 N CB 0.093 38.582 38.487 0.002 0.000 2.389 180 N HN 0.133 8.385 8.380 0.002 0.129 1.185 181 S N -0.094 115.607 115.700 0.003 0.000 2.399 181 S HA -0.327 4.145 4.470 0.003 0.000 0.235 181 S C 1.338 175.941 174.600 0.005 0.000 1.063 181 S CA 3.039 61.241 58.200 0.003 0.000 1.070 181 S CB 0.204 63.406 63.200 0.003 0.000 0.904 181 S HN 0.280 8.592 8.310 0.002 0.000 0.456 182 S N 0.694 116.397 115.700 0.005 0.000 2.324 182 S HA 0.365 4.840 4.470 0.008 0.000 0.210 182 S C -0.745 173.860 174.600 0.009 0.000 1.027 182 S CA 2.007 60.211 58.200 0.007 0.000 0.945 182 S CB -1.744 61.460 63.200 0.007 0.000 0.908 182 S HN -0.388 7.783 8.310 0.005 0.142 0.496 183 P HA 0.018 4.445 4.420 0.013 0.000 0.285 183 P C -1.508 175.798 177.300 0.010 0.000 1.521 183 P CA 0.123 63.228 63.100 0.010 0.000 0.792 183 P CB -1.748 29.956 31.700 0.007 0.000 1.613 184 A N -2.271 120.554 122.820 0.008 0.000 2.480 184 A HA 0.273 4.598 4.320 0.007 0.000 0.191 184 A C 0.699 178.286 177.584 0.005 0.000 1.503 184 A CA 0.756 52.796 52.037 0.006 0.000 1.110 184 A CB 1.614 20.616 19.000 0.004 0.000 1.401 184 A HN 0.058 8.051 8.150 0.009 0.162 0.533 185 S N -2.350 113.354 115.700 0.006 0.000 2.512 185 S HA 0.131 4.601 4.470 0.000 0.000 0.216 185 S C 1.006 175.611 174.600 0.008 0.000 1.006 185 S CA 0.737 58.940 58.200 0.004 0.000 0.915 185 S CB 1.746 64.949 63.200 0.004 0.000 0.824 185 S HN -0.019 8.182 8.310 0.008 0.114 0.497 186 G N 2.001 110.810 108.800 0.015 0.000 5.414 186 G HA2 0.263 4.238 3.960 0.024 0.000 0.202 186 G HA3 0.263 4.242 3.960 0.032 0.000 0.202 186 G C -2.572 172.351 174.900 0.037 0.000 0.727 186 G CA -0.293 44.823 45.100 0.027 0.000 0.670 186 G HN -0.600 7.655 8.290 0.015 0.044 0.442 187 P HA 0.090 4.529 4.420 0.031 0.000 0.275 187 P C -0.989 176.347 177.300 0.061 0.000 1.266 187 P CA -0.849 62.273 63.100 0.037 0.000 0.793 187 P CB 1.007 32.723 31.700 0.027 0.000 1.074 188 L N -1.118 120.144 121.223 0.065 0.000 2.433 188 L HA 0.439 4.868 4.340 0.149 0.000 0.256 188 L C -1.944 174.990 176.870 0.106 0.000 1.063 188 L CA -1.933 52.971 54.840 0.106 0.000 0.922 188 L CB -0.570 41.536 42.059 0.078 0.000 1.238 188 L HN 0.099 8.356 8.230 0.045 0.000 0.466 189 P HA 0.022 4.490 4.420 0.080 0.000 0.269 189 P C -0.778 176.611 177.300 0.149 0.000 1.209 189 P CA -0.864 62.314 63.100 0.130 0.000 0.776 189 P CB 0.777 32.566 31.700 0.148 0.000 0.876 190 E N 1.943 122.186 120.200 0.071 0.000 2.729 190 E HA -0.337 3.990 4.350 -0.038 0.000 0.246 190 E C 0.202 176.817 176.600 0.025 0.000 0.984 190 E CA 1.756 58.163 56.400 0.011 0.000 0.951 190 E CB -0.412 29.280 29.700 -0.012 0.000 0.914 190 E HN 0.192 8.585 8.360 0.054 0.000 0.509 191 G N 1.624 110.388 108.800 -0.059 0.000 2.205 191 G HA2 -0.200 3.632 3.960 -0.214 0.000 0.180 191 G HA3 -0.200 3.605 3.960 -0.259 0.000 0.180 191 G C -1.442 173.059 174.900 -0.664 0.000 1.004 191 G CA -0.492 44.448 45.100 -0.267 0.000 0.670 191 G HN 0.442 8.682 8.290 -0.083 0.000 0.496 192 W N -0.900 120.459 121.300 0.098 0.000 2.362 192 W HA 0.427 5.345 4.660 0.126 -0.182 0.286 192 W C -1.804 174.763 176.519 0.080 0.000 1.036 192 W CA -0.860 56.553 57.345 0.114 0.000 1.236 192 W CB 1.158 30.681 29.460 0.106 0.000 1.142 192 W HN -0.421 7.839 8.180 0.133 0.000 0.317 193 E N 2.755 123.067 120.200 0.186 0.000 2.171 193 E HA 0.366 4.728 4.350 0.020 0.000 0.271 193 E C -1.599 174.895 176.600 -0.178 0.000 0.916 193 E CA -2.217 54.196 56.400 0.020 0.000 0.774 193 E CB 3.544 33.237 29.700 -0.011 0.000 1.128 193 E HN -0.274 8.206 8.360 0.201 0.000 0.403 194 Q N 5.893 125.482 119.800 -0.351 0.000 2.293 194 Q HA 0.011 3.750 4.340 -1.002 0.000 0.251 194 Q C -1.174 174.594 176.000 -0.386 0.000 0.930 194 Q CA 0.572 55.968 55.803 -0.679 0.000 0.893 194 Q CB 1.100 29.364 28.738 -0.791 0.000 1.215 194 Q HN 0.519 8.649 8.270 -0.233 0.000 0.425 195 A N 5.494 128.079 122.820 -0.391 0.000 2.483 195 A HA 0.400 4.658 4.320 -0.104 0.000 0.306 195 A C -3.173 174.429 177.584 0.030 0.000 1.137 195 A CA -0.275 51.670 52.037 -0.153 0.000 0.626 195 A CB 2.850 21.789 19.000 -0.102 0.000 1.352 195 A HN 0.550 8.368 8.150 -0.552 0.000 0.508 196 I N -4.482 116.188 120.570 0.167 0.000 2.569 196 I HA 0.965 5.477 4.170 0.346 -0.134 0.296 196 I C -0.325 175.933 176.117 0.234 0.000 1.028 196 I CA -2.876 58.570 61.300 0.243 0.000 1.082 196 I CB 2.901 40.972 38.000 0.119 0.000 1.264 196 I HN -0.009 8.268 8.210 0.113 0.000 0.429 197 T N 1.407 115.995 114.554 0.057 0.000 2.868 197 T HA 0.423 4.705 4.350 -0.113 0.000 0.292 197 T C -0.293 174.389 174.700 -0.030 0.000 1.028 197 T CA -2.245 59.775 62.100 -0.134 0.000 1.059 197 T CB -1.030 67.618 68.868 -0.366 0.000 0.991 197 T HN 0.558 8.833 8.240 0.058 0.000 0.531 198 P HA -0.255 4.168 4.420 0.006 0.000 0.217 198 P C 0.664 177.964 177.300 -0.001 0.000 1.151 198 P CA 2.508 65.603 63.100 -0.007 0.000 0.849 198 P CB -0.129 31.563 31.700 -0.013 0.000 0.787 199 E N -3.016 117.179 120.200 -0.008 0.000 2.204 199 E HA -0.195 4.159 4.350 0.007 0.000 0.195 199 E C 0.713 177.326 176.600 0.021 0.000 0.990 199 E CA 0.386 56.790 56.400 0.007 0.000 0.821 199 E CB 0.141 29.848 29.700 0.011 0.000 0.750 199 E HN -0.037 8.284 8.360 -0.028 0.022 0.477 200 G N -1.954 106.863 108.800 0.028 0.000 2.201 200 G HA2 -0.407 3.595 3.960 0.046 0.000 0.212 200 G HA3 -0.407 3.576 3.960 0.039 0.000 0.212 200 G C -0.999 173.944 174.900 0.073 0.000 0.994 200 G CA -0.447 44.680 45.100 0.045 0.000 0.644 200 G HN 0.036 8.161 8.290 0.017 0.174 0.508 201 E N 0.518 120.769 120.200 0.085 0.000 2.360 201 E HA -0.059 4.372 4.350 0.135 0.000 0.269 201 E C -0.806 175.919 176.600 0.208 0.000 1.022 201 E CA -0.644 55.845 56.400 0.149 0.000 0.887 201 E CB 1.275 31.092 29.700 0.195 0.000 0.990 201 E HN -0.449 7.883 8.360 0.061 0.065 0.426 202 I N 5.724 126.440 120.570 0.243 0.000 2.441 202 I HA 0.029 4.484 4.170 0.270 -0.123 0.287 202 I C -0.791 175.582 176.117 0.427 0.000 1.049 202 I CA 0.442 61.909 61.300 0.278 0.000 1.381 202 I CB 0.973 39.085 38.000 0.187 0.000 1.409 202 I HN 0.210 8.547 8.210 0.211 0.000 0.523 203 Y N 5.026 125.362 120.300 0.061 0.000 2.725 203 Y HA 0.368 5.066 4.550 0.245 0.000 0.333 203 Y C -3.577 172.322 175.900 -0.003 0.000 1.242 203 Y CA -2.635 55.496 58.100 0.052 0.000 1.059 203 Y CB 1.061 39.346 38.460 -0.291 0.000 1.306 203 Y HN 0.518 9.050 8.280 0.419 0.000 0.454 204 Y N -2.173 117.871 120.300 -0.427 0.000 2.361 204 Y HA 0.211 4.527 4.550 -0.390 0.000 0.332 204 Y C -0.820 174.726 175.900 -0.589 0.000 1.101 204 Y CA -0.694 57.169 58.100 -0.395 0.000 1.137 204 Y CB 2.469 40.918 38.460 -0.018 0.000 1.207 204 Y HN -0.450 7.948 8.280 0.196 0.000 0.463 205 I N 0.992 121.329 120.570 -0.390 0.000 2.378 205 I HA 0.103 4.028 4.170 -0.409 0.000 0.291 205 I C -1.604 174.307 176.117 -0.344 0.000 0.992 205 I CA -0.924 60.128 61.300 -0.413 0.000 1.154 205 I CB 2.152 39.876 38.000 -0.459 0.000 1.315 205 I HN 0.530 8.561 8.210 -0.299 0.000 0.448 206 N N 6.517 124.917 118.700 -0.500 0.000 2.500 206 N HA 0.352 4.647 4.740 -1.119 -0.226 0.236 206 N C -0.036 175.113 175.510 -0.601 0.000 1.022 206 N CA -2.189 50.373 53.050 -0.813 0.000 0.935 206 N CB 0.514 38.456 38.487 -0.908 0.000 1.147 206 N HN -0.040 8.100 8.380 -0.400 0.000 0.512 207 H N 5.388 124.189 119.070 -0.450 0.000 2.547 207 H HA -0.048 4.380 4.556 -0.215 0.000 0.266 207 H C 0.759 175.935 175.328 -0.253 0.000 0.988 207 H CA 1.862 57.745 56.048 -0.275 0.000 1.147 207 H CB 0.114 29.752 29.762 -0.207 0.000 1.365 207 H HN 0.458 8.599 8.280 -0.231 0.000 0.589 208 K N -1.104 119.144 120.400 -0.253 0.000 2.057 208 K HA -0.219 4.033 4.320 -0.114 0.000 0.207 208 K C 0.609 177.135 176.600 -0.124 0.000 1.049 208 K CA 2.193 58.373 56.287 -0.178 0.000 0.931 208 K CB 0.280 32.651 32.500 -0.215 0.000 0.714 208 K HN -0.304 7.842 8.250 -0.448 -0.165 0.440 209 N N -6.603 112.003 118.700 -0.157 0.000 2.307 209 N HA 0.074 4.769 4.740 -0.075 0.000 0.248 209 N C -1.247 174.193 175.510 -0.117 0.000 1.322 209 N CA -0.579 52.408 53.050 -0.104 0.000 0.861 209 N CB 1.497 39.939 38.487 -0.075 0.000 1.303 209 N HN -0.733 7.507 8.380 -0.232 0.000 0.498 210 K N -2.128 118.172 120.400 -0.168 0.000 3.974 210 K HA -0.300 3.913 4.320 -0.266 -0.052 0.280 210 K C -1.216 175.292 176.600 -0.152 0.000 0.949 210 K CA 1.221 57.400 56.287 -0.180 0.000 0.817 210 K CB -3.136 29.298 32.500 -0.111 0.000 1.535 210 K HN -0.198 7.820 8.250 -0.194 0.116 0.444 211 T N -2.173 112.269 114.554 -0.187 0.000 2.896 211 T HA 0.432 4.733 4.350 -0.082 0.000 0.297 211 T C -1.780 172.846 174.700 -0.122 0.000 1.108 211 T CA -1.244 60.785 62.100 -0.118 0.000 1.004 211 T CB 2.826 71.645 68.868 -0.081 0.000 1.159 211 T HN 0.131 8.211 8.240 -0.266 0.000 0.499 212 T N 0.323 114.839 114.554 -0.064 0.000 2.794 212 T HA 0.453 4.780 4.350 -0.037 0.000 0.280 212 T C -0.197 174.425 174.700 -0.129 0.000 0.987 212 T CA -1.697 60.364 62.100 -0.064 0.000 0.993 212 T CB 1.358 70.183 68.868 -0.071 0.000 0.939 212 T HN -0.059 8.156 8.240 -0.041 0.000 0.449 213 S N 5.366 120.960 115.700 -0.176 0.000 2.546 213 S HA 0.367 4.764 4.470 -0.123 0.000 0.274 213 S C -0.603 173.843 174.600 -0.256 0.000 1.121 213 S CA -0.668 57.449 58.200 -0.140 0.000 0.887 213 S CB 2.812 66.088 63.200 0.128 0.000 1.094 213 S HN -0.194 8.045 8.310 -0.120 0.000 0.474 214 W N 0.726 122.134 121.300 0.180 0.000 3.220 214 W HA 0.201 5.003 4.660 0.237 0.000 0.328 214 W C -0.398 176.159 176.519 0.064 0.000 1.205 214 W CA -0.951 56.489 57.345 0.159 0.000 1.773 214 W CB 0.287 29.820 29.460 0.121 0.000 1.086 214 W HN 0.069 8.455 8.180 0.343 0.000 0.622 215 L N -2.571 118.763 121.223 0.187 0.000 2.516 215 L HA -0.202 4.179 4.340 0.068 0.000 0.288 215 L C -0.574 176.224 176.870 -0.120 0.000 1.246 215 L CA -0.053 54.809 54.840 0.037 0.000 0.844 215 L CB 0.281 42.336 42.059 -0.006 0.000 1.106 215 L HN -0.662 7.629 8.230 0.197 0.057 0.509 216 D N -0.417 119.896 120.400 -0.144 0.000 2.405 216 D HA -0.128 4.401 4.640 -0.185 0.000 0.232 216 D C -1.195 174.804 176.300 -0.502 0.000 1.240 216 D CA -0.264 53.594 54.000 -0.237 0.000 0.881 216 D CB -0.870 39.834 40.800 -0.160 0.000 1.222 216 D HN 0.040 8.359 8.370 -0.085 0.000 0.482 217 P HA -0.113 3.149 4.420 -1.929 0.000 0.273 217 P C -0.213 176.776 177.300 -0.518 0.000 1.252 217 P CA -0.012 62.580 63.100 -0.845 0.000 0.809 217 P CB 0.611 32.137 31.700 -0.290 0.000 1.017 218 R N 0.405 120.697 120.500 -0.347 0.000 2.075 218 R HA -0.287 3.673 4.340 -0.633 0.000 0.230 218 R C 1.374 177.512 176.300 -0.269 0.000 1.140 218 R CA 2.465 58.340 56.100 -0.374 0.000 0.928 218 R CB -0.664 29.516 30.300 -0.199 0.000 0.834 218 R HN 0.409 8.589 8.270 -0.151 0.000 0.429 219 L N -1.362 119.771 121.223 -0.151 0.000 2.095 219 L HA -0.124 4.146 4.340 -0.117 0.000 0.204 219 L C 0.229 177.031 176.870 -0.113 0.000 1.080 219 L CA 1.395 56.169 54.840 -0.110 0.000 0.759 219 L CB -0.140 41.886 42.059 -0.056 0.000 0.914 219 L HN 0.064 8.234 8.230 -0.100 0.000 0.439 220 E N -3.520 116.612 120.200 -0.114 0.000 3.858 220 E HA -0.430 3.868 4.350 -0.086 0.000 0.304 220 E C -0.267 176.292 176.600 -0.068 0.000 1.347 220 E CA 1.893 58.232 56.400 -0.101 0.000 1.913 220 E CB -0.516 29.101 29.700 -0.139 0.000 1.712 220 E HN -0.002 8.292 8.360 -0.110 0.000 0.299 221 T N -0.962 113.549 114.554 -0.072 0.000 3.805 221 T HA -0.197 4.122 4.350 -0.052 0.000 0.159 221 T C -0.483 174.186 174.700 -0.050 0.000 0.495 221 T CA 0.109 62.178 62.100 -0.052 0.000 0.893 221 T CB -0.360 68.486 68.868 -0.037 0.000 1.405 221 T HN 0.007 8.194 8.240 -0.091 -0.001 0.523 222 R N 0.000 120.466 120.500 -0.057 0.000 2.786 222 R HA 0.000 4.310 4.340 -0.051 0.000 0.208 222 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 222 R CB 0.000 30.267 30.300 -0.054 0.000 0.687 222 R HN 0.000 8.231 8.270 -0.065 0.000 0.535