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 1dml_1_F DATA FIRST_RESID 1200 DATA SEQUENCE DDVAARLRAA GFGAVGAGAT AEETRRMLHR AFDTLA 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 1200 D HA 0.000 nan 4.640 nan 0.000 0.175 1200 D C 0.000 176.283 176.300 -0.028 0.000 2.045 1200 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 1200 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 1201 D N 1.405 121.788 120.400 -0.029 0.000 2.137 1201 D HA -0.158 4.482 4.640 0.000 0.000 0.189 1201 D C 2.234 178.502 176.300 -0.053 0.000 0.998 1201 D CA 2.525 56.504 54.000 -0.036 0.000 0.839 1201 D CB -0.392 40.389 40.800 -0.033 0.000 0.962 1201 D HN 0.416 nan 8.370 nan 0.000 0.446 1202 V N -0.124 119.755 119.914 -0.060 0.000 2.277 1202 V HA -0.309 3.811 4.120 0.000 0.000 0.253 1202 V C 2.245 178.272 176.094 -0.112 0.000 1.067 1202 V CA 2.674 64.921 62.300 -0.088 0.000 1.047 1202 V CB -1.314 30.462 31.823 -0.078 0.000 0.649 1202 V HN 0.194 nan 8.190 nan 0.000 0.447 1203 A N 0.528 123.301 122.820 -0.078 0.000 1.933 1203 A HA 0.128 4.448 4.320 0.000 0.000 0.218 1203 A C 2.506 180.049 177.584 -0.068 0.000 1.175 1203 A CA 2.507 54.502 52.037 -0.070 0.000 0.628 1203 A CB -1.061 17.919 19.000 -0.034 0.000 0.814 1203 A HN 1.086 nan 8.150 nan 0.000 0.444 1204 A N -0.196 122.590 122.820 -0.056 0.000 1.898 1204 A HA -0.102 4.218 4.320 0.000 0.000 0.216 1204 A C 2.243 179.792 177.584 -0.059 0.000 1.181 1204 A CA 1.350 53.362 52.037 -0.042 0.000 0.620 1204 A CB -0.420 18.561 19.000 -0.031 0.000 0.819 1204 A HN 0.540 nan 8.150 nan 0.000 0.442 1205 R N -0.352 120.098 120.500 -0.085 0.000 2.070 1205 R HA -0.066 4.274 4.340 0.000 0.000 0.233 1205 R C 2.070 178.277 176.300 -0.155 0.000 1.137 1205 R CA 1.617 57.656 56.100 -0.101 0.000 0.945 1205 R CB -0.671 29.562 30.300 -0.112 0.000 0.845 1205 R HN 0.490 nan 8.270 nan 0.000 0.430 1206 L N 0.176 121.233 121.223 -0.277 0.000 2.127 1206 L HA -0.194 4.146 4.340 0.000 0.000 0.211 1206 L C 2.660 179.426 176.870 -0.173 0.000 1.089 1206 L CA 1.189 55.705 54.840 -0.540 0.000 0.757 1206 L CB -0.376 41.203 42.059 -0.800 0.000 0.899 1206 L HN 0.117 nan 8.230 nan 0.000 0.434 1207 R N 0.513 120.975 120.500 -0.063 0.000 2.081 1207 R HA -0.107 4.233 4.340 0.000 0.000 0.235 1207 R C 2.296 178.625 176.300 0.048 0.000 1.131 1207 R CA 1.560 57.681 56.100 0.034 0.000 0.960 1207 R CB -0.512 29.796 30.300 0.013 0.000 0.856 1207 R HN 0.323 nan 8.270 nan 0.000 0.436 1208 A N -0.315 122.511 122.820 0.010 0.000 2.067 1208 A HA 0.047 4.367 4.320 0.000 0.000 0.219 1208 A C 1.989 179.601 177.584 0.047 0.000 1.158 1208 A CA 1.414 53.463 52.037 0.020 0.000 0.661 1208 A CB -0.533 18.466 19.000 -0.003 0.000 0.801 1208 A HN 0.416 nan 8.150 nan 0.000 0.452 1209 A N -1.774 121.086 122.820 0.068 0.000 2.251 1209 A HA 0.430 4.750 4.320 0.000 0.000 0.209 1209 A C 1.666 179.397 177.584 0.246 0.000 1.187 1209 A CA 1.078 53.202 52.037 0.146 0.000 0.823 1209 A CB -0.832 18.256 19.000 0.146 0.000 0.846 1209 A HN 1.788 nan 8.150 nan 0.000 0.486 1210 G N -1.784 107.140 108.800 0.207 0.000 2.141 1210 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 1210 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 1210 G C -0.070 174.956 174.900 0.210 0.000 0.982 1210 G CA -0.059 45.141 45.100 0.167 0.000 0.662 1210 G HN 0.255 nan 8.290 nan 0.000 0.527 1211 F N 1.489 121.442 119.950 0.005 0.000 2.563 1211 F HA 0.491 5.018 4.527 -0.000 0.000 0.363 1211 F C 1.418 177.223 175.800 0.010 0.000 1.123 1211 F CA 0.519 58.523 58.000 0.006 0.000 1.307 1211 F CB 0.842 39.844 39.000 0.002 0.000 1.115 1211 F HN 0.219 nan 8.300 nan 0.000 0.592 1212 G N 0.935 109.798 108.800 0.105 0.000 2.437 1212 G HA2 0.601 4.561 3.960 0.000 0.000 0.319 1212 G HA3 0.601 4.561 3.960 0.000 0.000 0.319 1212 G C -1.354 173.601 174.900 0.091 0.000 1.158 1212 G CA -0.720 44.425 45.100 0.075 0.000 0.899 1212 G HN 0.873 nan 8.290 nan 0.000 0.502 1213 A N 0.729 123.593 122.820 0.072 0.000 2.260 1213 A HA 0.600 4.920 4.320 0.000 0.000 0.308 1213 A C -0.276 177.340 177.584 0.053 0.000 1.254 1213 A CA -0.425 51.652 52.037 0.066 0.000 0.874 1213 A CB 0.988 20.020 19.000 0.054 0.000 1.153 1213 A HN 0.699 nan 8.150 nan 0.000 0.527 1214 V N 2.778 122.724 119.914 0.054 0.000 2.383 1214 V HA 0.678 4.798 4.120 0.000 0.000 0.275 1214 V C 0.883 177.003 176.094 0.042 0.000 1.036 1214 V CA 0.845 63.174 62.300 0.049 0.000 0.889 1214 V CB 0.388 32.244 31.823 0.054 0.000 0.985 1214 V HN 1.915 nan 8.190 nan 0.000 0.459 1215 G N 4.147 112.969 108.800 0.037 0.000 2.731 1215 G HA2 0.371 4.331 3.960 0.000 0.000 0.686 1215 G HA3 0.371 4.331 3.960 0.000 0.000 0.686 1215 G C 0.067 174.984 174.900 0.027 0.000 1.395 1215 G CA -0.581 44.538 45.100 0.031 0.000 0.870 1215 G HN 2.497 nan 8.290 nan 0.000 0.591 1216 A N -0.085 122.749 122.820 0.022 0.000 2.379 1216 A HA 0.566 4.886 4.320 0.000 0.000 0.665 1216 A C 2.021 179.617 177.584 0.020 0.000 0.178 1216 A CA 1.556 53.605 52.037 0.019 0.000 0.125 1216 A CB -1.458 17.553 19.000 0.019 0.000 3.856 1216 A HN 3.545 nan 8.150 nan 0.000 0.531 1217 G N 1.022 109.832 108.800 0.017 0.000 2.900 1217 G HA2 0.173 4.133 3.960 0.000 0.000 0.223 1217 G HA3 0.173 4.133 3.960 0.000 0.000 0.223 1217 G C 1.345 176.255 174.900 0.017 0.000 1.293 1217 G CA 1.388 46.498 45.100 0.016 0.000 0.792 1217 G HN 2.843 nan 8.290 nan 0.000 0.527 1218 A N 1.559 124.391 122.820 0.020 0.000 2.440 1218 A HA 0.648 4.968 4.320 0.000 0.000 0.251 1218 A C 1.151 178.746 177.584 0.018 0.000 1.089 1218 A CA 1.341 53.390 52.037 0.021 0.000 0.779 1218 A CB 0.033 19.048 19.000 0.026 0.000 1.022 1218 A HN 2.006 nan 8.150 nan 0.000 0.492 1219 T N -0.215 114.348 114.554 0.016 0.000 2.640 1219 T HA 0.382 4.732 4.350 0.000 0.000 0.316 1219 T C 1.460 176.169 174.700 0.016 0.000 1.036 1219 T CA 0.151 62.259 62.100 0.013 0.000 1.009 1219 T CB 0.404 69.278 68.868 0.010 0.000 1.017 1219 T HN 1.240 nan 8.240 nan 0.000 0.530 1220 A N 0.628 123.456 122.820 0.013 0.000 1.858 1220 A HA -0.031 4.289 4.320 0.000 0.000 0.216 1220 A C 2.251 179.845 177.584 0.017 0.000 1.190 1220 A CA 1.743 53.789 52.037 0.015 0.000 0.617 1220 A CB -1.195 17.812 19.000 0.011 0.000 0.827 1220 A HN 0.928 nan 8.150 nan 0.000 0.443 1221 E N 0.351 120.558 120.200 0.011 0.000 2.058 1221 E HA -0.189 4.161 4.350 0.000 0.000 0.194 1221 E C 1.900 178.509 176.600 0.016 0.000 0.997 1221 E CA 1.735 58.140 56.400 0.008 0.000 0.801 1221 E CB -0.338 29.361 29.700 -0.001 0.000 0.746 1221 E HN 0.772 nan 8.360 nan 0.000 0.450 1222 E N -0.201 120.009 120.200 0.017 0.000 2.031 1222 E HA -0.189 4.161 4.350 0.000 0.000 0.193 1222 E C 2.168 178.788 176.600 0.034 0.000 0.994 1222 E CA 1.621 58.035 56.400 0.022 0.000 0.800 1222 E CB -0.260 29.452 29.700 0.020 0.000 0.752 1222 E HN 0.186 nan 8.360 nan 0.000 0.447 1223 T N 0.092 114.667 114.554 0.035 0.000 2.962 1223 T HA -0.136 4.214 4.350 0.000 0.000 0.270 1223 T C 1.785 176.519 174.700 0.056 0.000 1.088 1223 T CA 1.442 63.568 62.100 0.043 0.000 1.127 1223 T CB -0.054 68.835 68.868 0.036 0.000 0.883 1223 T HN 0.025 nan 8.240 nan 0.000 0.493 1224 R N 0.380 120.915 120.500 0.058 0.000 2.140 1224 R HA 0.278 4.618 4.340 0.000 0.000 0.213 1224 R C 2.404 178.795 176.300 0.150 0.000 1.059 1224 R CA 1.137 57.289 56.100 0.087 0.000 1.000 1224 R CB -0.509 29.829 30.300 0.064 0.000 0.910 1224 R HN 0.290 nan 8.270 nan 0.000 0.455 1225 R N -0.280 120.276 120.500 0.093 0.000 2.093 1225 R HA 0.042 4.382 4.340 0.000 0.000 0.224 1225 R C 1.807 178.177 176.300 0.118 0.000 1.101 1225 R CA 1.250 57.402 56.100 0.088 0.000 0.979 1225 R CB -0.054 30.262 30.300 0.027 0.000 0.877 1225 R HN 0.216 nan 8.270 nan 0.000 0.441 1226 M N 0.774 120.426 119.600 0.087 0.000 2.082 1226 M HA -0.232 4.248 4.480 0.000 0.000 0.258 1226 M C 2.338 178.700 176.300 0.103 0.000 1.071 1226 M CA 1.726 57.071 55.300 0.076 0.000 1.103 1226 M CB -0.922 31.713 32.600 0.058 0.000 1.307 1226 M HN 0.245 nan 8.290 nan 0.000 0.409 1227 L N -1.273 120.020 121.223 0.116 0.000 2.081 1227 L HA -0.291 4.049 4.340 0.000 0.000 0.212 1227 L C 2.668 179.654 176.870 0.193 0.000 1.080 1227 L CA 1.247 56.186 54.840 0.165 0.000 0.754 1227 L CB -0.927 41.206 42.059 0.123 0.000 0.893 1227 L HN 0.398 nan 8.230 nan 0.000 0.433 1228 H N 0.128 119.241 119.070 0.071 0.000 2.319 1228 H HA -0.133 4.423 4.556 0.000 0.000 0.299 1228 H C 2.513 177.898 175.328 0.095 0.000 1.092 1228 H CA 1.695 57.760 56.048 0.028 0.000 1.302 1228 H CB 0.039 29.784 29.762 -0.029 0.000 1.373 1228 H HN 0.334 nan 8.280 nan 0.000 0.497 1229 R N 0.354 120.963 120.500 0.180 0.000 2.083 1229 R HA -0.102 4.238 4.340 0.000 0.000 0.237 1229 R C 2.620 178.969 176.300 0.083 0.000 1.137 1229 R CA 1.059 57.221 56.100 0.103 0.000 0.951 1229 R CB -0.371 29.962 30.300 0.056 0.000 0.851 1229 R HN 0.215 nan 8.270 nan 0.000 0.434 1230 A N 1.153 124.024 122.820 0.084 0.000 1.873 1230 A HA -0.208 4.112 4.320 0.000 0.000 0.218 1230 A C 1.986 179.580 177.584 0.016 0.000 1.193 1230 A CA 1.558 53.603 52.037 0.013 0.000 0.629 1230 A CB -0.806 18.200 19.000 0.011 0.000 0.826 1230 A HN 0.229 nan 8.150 nan 0.000 0.447 1231 F N 0.511 120.418 119.950 -0.071 0.000 2.161 1231 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 1231 F C 2.133 177.907 175.800 -0.042 0.000 1.089 1231 F CA 1.701 59.660 58.000 -0.068 0.000 1.282 1231 F CB -0.483 38.456 39.000 -0.102 0.000 1.010 1231 F HN 0.226 nan 8.300 nan 0.000 0.485 1232 D N -0.761 119.736 120.400 0.163 0.000 2.078 1232 D HA -0.174 4.466 4.640 0.000 0.000 0.193 1232 D C 2.488 178.807 176.300 0.031 0.000 0.990 1232 D CA 2.169 56.222 54.000 0.089 0.000 0.827 1232 D CB -1.026 39.822 40.800 0.081 0.000 0.975 1232 D HN 0.235 nan 8.370 nan 0.000 0.451 1233 T N -0.790 113.765 114.554 0.001 0.000 3.007 1233 T HA -0.098 4.252 4.350 0.000 0.000 0.270 1233 T C 1.468 176.135 174.700 -0.054 0.000 1.107 1233 T CA 0.553 62.633 62.100 -0.033 0.000 1.118 1233 T CB -0.067 68.763 68.868 -0.063 0.000 0.889 1233 T HN -0.081 nan 8.240 nan 0.000 0.506 1234 L N 1.005 122.186 121.223 -0.071 0.000 2.607 1234 L HA 0.578 4.918 4.340 0.000 0.000 0.228 1234 L C 1.622 178.450 176.870 -0.071 0.000 1.123 1234 L CA -0.204 54.577 54.840 -0.099 0.000 0.890 1234 L CB -0.979 40.974 42.059 -0.177 0.000 1.103 1234 L HN 0.375 nan 8.230 nan 0.000 0.468 1235 A N 0.000 122.802 122.820 -0.030 0.000 2.254 1235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1235 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1235 A CB 0.000 19.014 19.000 0.023 0.000 0.831 1235 A HN 0.000 nan 8.150 nan 0.000 0.486