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_H 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 -0.021 0.000 0.688 1201 D N 1.420 121.803 120.400 -0.030 0.000 2.137 1201 D HA -0.160 4.480 4.640 -0.000 0.000 0.189 1201 D C 2.238 178.505 176.300 -0.055 0.000 0.998 1201 D CA 2.540 56.517 54.000 -0.037 0.000 0.839 1201 D CB -0.405 40.374 40.800 -0.034 0.000 0.962 1201 D HN 0.417 nan 8.370 nan 0.000 0.446 1202 V N -0.100 119.777 119.914 -0.061 0.000 2.277 1202 V HA -0.315 3.805 4.120 -0.000 0.000 0.253 1202 V C 2.248 178.273 176.094 -0.114 0.000 1.067 1202 V CA 2.723 64.969 62.300 -0.089 0.000 1.047 1202 V CB -1.326 30.451 31.823 -0.078 0.000 0.649 1202 V HN 0.197 nan 8.190 nan 0.000 0.447 1203 A N 0.540 123.312 122.820 -0.080 0.000 1.933 1203 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 1203 A C 2.510 180.051 177.584 -0.072 0.000 1.175 1203 A CA 2.560 54.553 52.037 -0.073 0.000 0.628 1203 A CB -1.078 17.901 19.000 -0.035 0.000 0.814 1203 A HN 1.100 nan 8.150 nan 0.000 0.444 1204 A N -0.210 122.575 122.820 -0.058 0.000 1.898 1204 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 1204 A C 2.244 179.791 177.584 -0.063 0.000 1.181 1204 A CA 1.362 53.372 52.037 -0.045 0.000 0.620 1204 A CB -0.421 18.559 19.000 -0.033 0.000 0.819 1204 A HN 0.543 nan 8.150 nan 0.000 0.442 1205 R N -0.356 120.091 120.500 -0.089 0.000 2.070 1205 R HA -0.065 4.275 4.340 -0.000 0.000 0.233 1205 R C 2.070 178.272 176.300 -0.162 0.000 1.137 1205 R CA 1.618 57.655 56.100 -0.105 0.000 0.945 1205 R CB -0.677 29.555 30.300 -0.115 0.000 0.845 1205 R HN 0.490 nan 8.270 nan 0.000 0.430 1206 L N 0.191 121.241 121.223 -0.289 0.000 2.127 1206 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 1206 L C 2.658 179.408 176.870 -0.200 0.000 1.089 1206 L CA 1.189 55.688 54.840 -0.570 0.000 0.757 1206 L CB -0.376 41.185 42.059 -0.829 0.000 0.899 1206 L HN 0.119 nan 8.230 nan 0.000 0.434 1207 R N 0.510 120.964 120.500 -0.075 0.000 2.075 1207 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 1207 R C 2.293 178.619 176.300 0.044 0.000 1.126 1207 R CA 1.532 57.648 56.100 0.027 0.000 0.963 1207 R CB -0.492 29.813 30.300 0.009 0.000 0.858 1207 R HN 0.318 nan 8.270 nan 0.000 0.435 1208 A N -0.316 122.507 122.820 0.006 0.000 2.067 1208 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 1208 A C 1.965 179.575 177.584 0.044 0.000 1.158 1208 A CA 1.380 53.427 52.037 0.017 0.000 0.661 1208 A CB -0.510 18.488 19.000 -0.005 0.000 0.801 1208 A HN 0.412 nan 8.150 nan 0.000 0.452 1209 A N -1.734 121.124 122.820 0.063 0.000 2.251 1209 A HA 0.432 4.752 4.320 -0.000 0.000 0.209 1209 A C 1.660 179.394 177.584 0.249 0.000 1.187 1209 A CA 1.056 53.180 52.037 0.144 0.000 0.823 1209 A CB -0.855 18.229 19.000 0.141 0.000 0.846 1209 A HN 1.779 nan 8.150 nan 0.000 0.486 1210 G N -1.731 107.193 108.800 0.206 0.000 2.141 1210 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.242 1210 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.242 1210 G C -0.063 174.967 174.900 0.217 0.000 0.982 1210 G CA -0.036 45.166 45.100 0.170 0.000 0.662 1210 G HN 0.262 nan 8.290 nan 0.000 0.527 1211 F N 1.490 121.443 119.950 0.005 0.000 2.563 1211 F HA 0.489 5.016 4.527 -0.000 0.000 0.363 1211 F C 1.418 177.224 175.800 0.009 0.000 1.123 1211 F CA 0.506 58.510 58.000 0.006 0.000 1.307 1211 F CB 0.822 39.824 39.000 0.002 0.000 1.115 1211 F HN 0.220 nan 8.300 nan 0.000 0.592 1212 G N 0.917 109.784 108.800 0.112 0.000 2.437 1212 G HA2 0.602 4.562 3.960 -0.000 0.000 0.319 1212 G HA3 0.602 4.562 3.960 -0.000 0.000 0.319 1212 G C -1.363 173.593 174.900 0.093 0.000 1.158 1212 G CA -0.728 44.419 45.100 0.080 0.000 0.899 1212 G HN 0.872 nan 8.290 nan 0.000 0.502 1213 A N 0.695 123.559 122.820 0.073 0.000 2.249 1213 A HA 0.595 4.915 4.320 -0.000 0.000 0.314 1213 A C -0.269 177.347 177.584 0.053 0.000 1.290 1213 A CA -0.423 51.654 52.037 0.066 0.000 0.893 1213 A CB 0.950 19.982 19.000 0.054 0.000 1.165 1213 A HN 0.692 nan 8.150 nan 0.000 0.530 1214 V N 2.820 122.766 119.914 0.055 0.000 2.383 1214 V HA 0.672 4.792 4.120 -0.000 0.000 0.275 1214 V C 0.894 177.014 176.094 0.042 0.000 1.036 1214 V CA 0.873 63.203 62.300 0.049 0.000 0.889 1214 V CB 0.357 32.212 31.823 0.054 0.000 0.985 1214 V HN 1.904 nan 8.190 nan 0.000 0.459 1215 G N 4.156 112.978 108.800 0.037 0.000 2.731 1215 G HA2 0.373 4.333 3.960 -0.000 0.000 0.686 1215 G HA3 0.373 4.333 3.960 -0.000 0.000 0.686 1215 G C 0.062 174.978 174.900 0.027 0.000 1.395 1215 G CA -0.591 44.528 45.100 0.031 0.000 0.870 1215 G HN 2.488 nan 8.290 nan 0.000 0.591 1216 A N -0.101 122.733 122.820 0.022 0.000 2.379 1216 A HA 0.565 4.885 4.320 -0.000 0.000 0.665 1216 A C 2.027 179.623 177.584 0.020 0.000 0.178 1216 A CA 1.579 53.628 52.037 0.019 0.000 0.125 1216 A CB -1.456 17.556 19.000 0.019 0.000 3.856 1216 A HN 3.543 nan 8.150 nan 0.000 0.531 1217 G N 1.013 109.823 108.800 0.017 0.000 2.900 1217 G HA2 0.175 4.135 3.960 -0.000 0.000 0.223 1217 G HA3 0.175 4.135 3.960 -0.000 0.000 0.223 1217 G C 1.339 176.249 174.900 0.017 0.000 1.293 1217 G CA 1.368 46.478 45.100 0.016 0.000 0.792 1217 G HN 2.840 nan 8.290 nan 0.000 0.527 1218 A N 1.552 124.384 122.820 0.020 0.000 2.440 1218 A HA 0.646 4.966 4.320 -0.000 0.000 0.251 1218 A C 1.148 178.743 177.584 0.019 0.000 1.089 1218 A CA 1.348 53.398 52.037 0.021 0.000 0.779 1218 A CB 0.036 19.052 19.000 0.027 0.000 1.022 1218 A HN 1.996 nan 8.150 nan 0.000 0.492 1219 T N -0.236 114.328 114.554 0.016 0.000 2.667 1219 T HA 0.394 4.744 4.350 -0.000 0.000 0.305 1219 T C 1.459 176.169 174.700 0.016 0.000 1.022 1219 T CA 0.140 62.249 62.100 0.014 0.000 0.995 1219 T CB 0.425 69.300 68.868 0.011 0.000 1.026 1219 T HN 1.233 nan 8.240 nan 0.000 0.527 1220 A N 0.605 123.433 122.820 0.014 0.000 1.858 1220 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 1220 A C 2.248 179.843 177.584 0.018 0.000 1.190 1220 A CA 1.741 53.788 52.037 0.016 0.000 0.617 1220 A CB -1.202 17.805 19.000 0.012 0.000 0.827 1220 A HN 0.927 nan 8.150 nan 0.000 0.443 1221 E N 0.344 120.552 120.200 0.012 0.000 2.058 1221 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 1221 E C 1.901 178.511 176.600 0.017 0.000 0.997 1221 E CA 1.739 58.145 56.400 0.010 0.000 0.801 1221 E CB -0.331 29.369 29.700 0.001 0.000 0.746 1221 E HN 0.773 nan 8.360 nan 0.000 0.450 1222 E N -0.221 119.989 120.200 0.018 0.000 2.031 1222 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 1222 E C 2.166 178.787 176.600 0.035 0.000 0.994 1222 E CA 1.608 58.022 56.400 0.023 0.000 0.800 1222 E CB -0.245 29.467 29.700 0.020 0.000 0.752 1222 E HN 0.185 nan 8.360 nan 0.000 0.447 1223 T N 0.108 114.683 114.554 0.036 0.000 2.962 1223 T HA -0.134 4.216 4.350 -0.000 0.000 0.270 1223 T C 1.794 176.528 174.700 0.056 0.000 1.088 1223 T CA 1.427 63.553 62.100 0.043 0.000 1.127 1223 T CB -0.050 68.840 68.868 0.036 0.000 0.883 1223 T HN 0.017 nan 8.240 nan 0.000 0.493 1224 R N 0.442 120.977 120.500 0.058 0.000 2.127 1224 R HA 0.270 4.610 4.340 -0.000 0.000 0.217 1224 R C 2.408 178.799 176.300 0.151 0.000 1.074 1224 R CA 1.189 57.342 56.100 0.087 0.000 0.991 1224 R CB -0.528 29.811 30.300 0.065 0.000 0.895 1224 R HN 0.298 nan 8.270 nan 0.000 0.450 1225 R N -0.290 120.268 120.500 0.096 0.000 2.090 1225 R HA 0.033 4.373 4.340 -0.000 0.000 0.228 1225 R C 1.824 178.196 176.300 0.121 0.000 1.110 1225 R CA 1.294 57.450 56.100 0.093 0.000 0.973 1225 R CB -0.063 30.256 30.300 0.031 0.000 0.869 1225 R HN 0.218 nan 8.270 nan 0.000 0.440 1226 M N 0.764 120.417 119.600 0.088 0.000 2.082 1226 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 1226 M C 2.341 178.702 176.300 0.103 0.000 1.071 1226 M CA 1.730 57.076 55.300 0.077 0.000 1.103 1226 M CB -0.926 31.709 32.600 0.059 0.000 1.307 1226 M HN 0.246 nan 8.290 nan 0.000 0.409 1227 L N -1.281 120.010 121.223 0.114 0.000 2.081 1227 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 1227 L C 2.669 179.652 176.870 0.188 0.000 1.080 1227 L CA 1.226 56.163 54.840 0.162 0.000 0.754 1227 L CB -0.918 41.213 42.059 0.119 0.000 0.893 1227 L HN 0.396 nan 8.230 nan 0.000 0.433 1228 H N 0.141 119.254 119.070 0.072 0.000 2.319 1228 H HA -0.126 4.430 4.556 0.000 0.000 0.299 1228 H C 2.511 177.896 175.328 0.095 0.000 1.092 1228 H CA 1.673 57.738 56.048 0.028 0.000 1.302 1228 H CB 0.037 29.782 29.762 -0.029 0.000 1.373 1228 H HN 0.330 nan 8.280 nan 0.000 0.497 1229 R N 0.365 120.973 120.500 0.180 0.000 2.083 1229 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 1229 R C 2.614 178.963 176.300 0.082 0.000 1.137 1229 R CA 1.080 57.241 56.100 0.102 0.000 0.951 1229 R CB -0.390 29.944 30.300 0.056 0.000 0.851 1229 R HN 0.217 nan 8.270 nan 0.000 0.434 1230 A N 1.167 124.036 122.820 0.082 0.000 1.873 1230 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 1230 A C 1.997 179.590 177.584 0.015 0.000 1.193 1230 A CA 1.597 53.641 52.037 0.012 0.000 0.629 1230 A CB -0.832 18.174 19.000 0.011 0.000 0.826 1230 A HN 0.236 nan 8.150 nan 0.000 0.447 1231 F N 0.471 120.378 119.950 -0.071 0.000 2.161 1231 F HA -0.169 4.357 4.527 -0.000 0.000 0.300 1231 F C 2.126 177.901 175.800 -0.041 0.000 1.089 1231 F CA 1.721 59.680 58.000 -0.067 0.000 1.282 1231 F CB -0.457 38.483 39.000 -0.100 0.000 1.010 1231 F HN 0.229 nan 8.300 nan 0.000 0.485 1232 D N -0.799 119.700 120.400 0.164 0.000 2.078 1232 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 1232 D C 2.486 178.805 176.300 0.031 0.000 0.990 1232 D CA 2.141 56.195 54.000 0.090 0.000 0.827 1232 D CB -0.998 39.851 40.800 0.082 0.000 0.975 1232 D HN 0.234 nan 8.370 nan 0.000 0.451 1233 T N -0.885 113.670 114.554 0.002 0.000 3.007 1233 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 1233 T C 1.442 176.109 174.700 -0.055 0.000 1.107 1233 T CA 0.524 62.604 62.100 -0.034 0.000 1.118 1233 T CB -0.055 68.775 68.868 -0.064 0.000 0.889 1233 T HN -0.082 nan 8.240 nan 0.000 0.506 1234 L N 0.967 122.148 121.223 -0.070 0.000 2.607 1234 L HA 0.587 4.927 4.340 -0.000 0.000 0.228 1234 L C 1.613 178.440 176.870 -0.071 0.000 1.123 1234 L CA -0.211 54.570 54.840 -0.099 0.000 0.890 1234 L CB -0.881 41.072 42.059 -0.176 0.000 1.103 1234 L HN 0.374 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 0.024 0.000 0.831 1235 A HN 0.000 nan 8.150 nan 0.000 0.486