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 2fot_1_C DATA FIRST_RESID 1189 DATA SEQUENCE ASPWKSARLM VHTVATFNSI KER 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 1189 A HA 0.000 nan 4.320 nan 0.000 0.244 1189 A C 0.000 177.601 177.584 0.029 0.000 1.274 1189 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1189 A CB 0.000 19.012 19.000 0.020 0.000 0.831 1190 S N 1.086 116.813 115.700 0.046 0.000 3.242 1190 S HA -0.088 4.380 4.470 -0.004 0.000 0.357 1190 S C -1.980 172.660 174.600 0.067 0.000 0.897 1190 S CA 0.870 59.120 58.200 0.082 0.000 1.349 1190 S CB -0.942 62.316 63.200 0.097 0.000 0.981 1190 S HN 0.493 nan 8.310 nan 0.000 0.558 1191 P HA -0.061 nan 4.420 nan 0.000 0.225 1191 P C 1.170 178.441 177.300 -0.048 0.000 1.148 1191 P CA 0.627 63.685 63.100 -0.070 0.000 0.779 1191 P CB 0.105 31.695 31.700 -0.183 0.000 0.780 1192 W N 1.215 122.521 121.300 0.010 0.000 2.476 1192 W HA -0.051 4.608 4.660 -0.001 0.000 0.281 1192 W C 1.763 178.291 176.519 0.014 0.000 1.230 1192 W CA 1.346 58.697 57.345 0.011 0.000 1.287 1192 W CB -0.473 28.992 29.460 0.008 0.000 1.108 1192 W HN 0.055 nan 8.180 nan 0.000 0.567 1193 K N -0.296 120.251 120.400 0.246 0.000 2.148 1193 K HA -0.066 4.252 4.320 -0.004 0.000 0.204 1193 K C 1.842 178.519 176.600 0.129 0.000 1.050 1193 K CA 1.915 58.295 56.287 0.154 0.000 0.942 1193 K CB -1.172 31.391 32.500 0.105 0.000 0.724 1193 K HN -0.249 nan 8.250 nan 0.000 0.446 1194 S N 0.975 116.739 115.700 0.107 0.000 2.348 1194 S HA -0.068 4.400 4.470 -0.004 0.000 0.221 1194 S C 2.200 176.853 174.600 0.089 0.000 1.033 1194 S CA 1.177 59.423 58.200 0.076 0.000 1.010 1194 S CB -0.647 62.576 63.200 0.039 0.000 0.891 1194 S HN 0.547 nan 8.310 nan 0.000 0.442 1195 A N 1.807 124.689 122.820 0.104 0.000 1.877 1195 A HA -0.152 4.166 4.320 -0.004 0.000 0.216 1195 A C 2.073 179.750 177.584 0.155 0.000 1.186 1195 A CA 1.868 53.976 52.037 0.118 0.000 0.620 1195 A CB -0.625 18.455 19.000 0.133 0.000 0.822 1195 A HN 0.462 nan 8.150 nan 0.000 0.443 1196 R N -0.326 120.290 120.500 0.194 0.000 2.091 1196 R HA -0.091 4.247 4.340 -0.004 0.000 0.238 1196 R C 2.005 178.396 176.300 0.151 0.000 1.136 1196 R CA 1.660 57.855 56.100 0.157 0.000 0.959 1196 R CB -0.463 29.913 30.300 0.126 0.000 0.856 1196 R HN 0.512 nan 8.270 nan 0.000 0.437 1197 L N 0.103 121.408 121.223 0.136 0.000 2.012 1197 L HA -0.230 4.108 4.340 -0.004 0.000 0.210 1197 L C 2.717 179.663 176.870 0.126 0.000 1.073 1197 L CA 1.668 56.588 54.840 0.133 0.000 0.748 1197 L CB -0.365 41.754 42.059 0.100 0.000 0.891 1197 L HN 0.340 nan 8.230 nan 0.000 0.431 1198 M N -1.020 118.644 119.600 0.107 0.000 2.065 1198 M HA -0.212 4.266 4.480 -0.004 0.000 0.259 1198 M C 2.335 178.700 176.300 0.108 0.000 1.069 1198 M CA 1.586 56.944 55.300 0.096 0.000 1.110 1198 M CB -0.483 32.161 32.600 0.073 0.000 1.328 1198 M HN 0.087 nan 8.290 nan 0.000 0.405 1199 V N -0.424 119.561 119.914 0.119 0.000 2.255 1199 V HA -0.314 3.804 4.120 -0.004 0.000 0.247 1199 V C 2.363 178.551 176.094 0.156 0.000 1.051 1199 V CA 2.451 64.825 62.300 0.123 0.000 1.018 1199 V CB -1.092 30.805 31.823 0.122 0.000 0.641 1199 V HN 0.490 nan 8.190 nan 0.000 0.445 1200 H N 0.560 119.666 119.070 0.061 0.000 2.421 1200 H HA -0.119 4.436 4.556 -0.003 0.000 0.298 1200 H C 2.242 177.601 175.328 0.051 0.000 1.087 1200 H CA 2.182 58.258 56.048 0.046 0.000 1.330 1200 H CB -0.381 29.399 29.762 0.031 0.000 1.388 1200 H HN 0.410 nan 8.280 nan 0.000 0.526 1201 T N -0.473 114.052 114.554 -0.049 0.000 2.812 1201 T HA -0.073 4.275 4.350 -0.004 0.000 0.264 1201 T C 2.291 177.059 174.700 0.114 0.000 1.042 1201 T CA 1.176 63.225 62.100 -0.085 0.000 1.140 1201 T CB -0.460 68.442 68.868 0.056 0.000 0.870 1201 T HN 0.143 nan 8.240 nan 0.000 0.445 1202 V N 1.800 121.819 119.914 0.176 0.000 2.490 1202 V HA -0.170 3.948 4.120 -0.004 0.000 0.250 1202 V C 2.853 179.042 176.094 0.158 0.000 1.061 1202 V CA 1.643 64.068 62.300 0.209 0.000 1.064 1202 V CB -1.129 30.760 31.823 0.109 0.000 0.670 1202 V HN 0.531 nan 8.190 nan 0.000 0.461 1203 A N -0.367 122.507 122.820 0.091 0.000 1.898 1203 A HA -0.189 4.129 4.320 -0.004 0.000 0.216 1203 A C 2.400 180.001 177.584 0.028 0.000 1.181 1203 A CA 2.302 54.383 52.037 0.074 0.000 0.620 1203 A CB -0.856 18.210 19.000 0.110 0.000 0.819 1203 A HN 0.490 nan 8.150 nan 0.000 0.442 1204 T N -0.690 113.816 114.554 -0.080 0.000 2.821 1204 T HA -0.085 4.263 4.350 -0.004 0.000 0.267 1204 T C 1.534 176.169 174.700 -0.109 0.000 1.046 1204 T CA 1.434 63.438 62.100 -0.159 0.000 1.139 1204 T CB -0.436 68.222 68.868 -0.349 0.000 0.871 1204 T HN 0.431 nan 8.240 nan 0.000 0.454 1205 F N 2.126 122.041 119.950 -0.059 0.000 2.134 1205 F HA -0.118 4.406 4.527 -0.004 0.000 0.299 1205 F C 2.504 178.292 175.800 -0.021 0.000 1.097 1205 F CA 0.786 58.765 58.000 -0.035 0.000 1.264 1205 F CB -0.337 38.645 39.000 -0.030 0.000 1.001 1205 F HN 0.107 nan 8.300 nan 0.000 0.479 1206 N N -0.153 118.654 118.700 0.179 0.000 2.166 1206 N HA -0.148 4.589 4.740 -0.004 0.000 0.186 1206 N C 1.960 177.510 175.510 0.066 0.000 1.019 1206 N CA 1.485 54.595 53.050 0.101 0.000 0.856 1206 N CB -0.608 37.923 38.487 0.074 0.000 0.993 1206 N HN 0.165 nan 8.380 nan 0.000 0.426 1207 S N 1.522 117.249 115.700 0.045 0.000 2.348 1207 S HA -0.031 4.436 4.470 -0.004 0.000 0.221 1207 S C 2.017 176.626 174.600 0.014 0.000 1.033 1207 S CA 0.455 58.667 58.200 0.020 0.000 1.010 1207 S CB -0.262 62.938 63.200 0.001 0.000 0.891 1207 S HN 0.327 nan 8.310 nan 0.000 0.442 1208 I N 1.479 122.050 120.570 0.002 0.000 2.423 1208 I HA -0.231 3.937 4.170 -0.004 0.000 0.254 1208 I C 2.314 178.449 176.117 0.030 0.000 1.151 1208 I CA 1.398 62.699 61.300 0.001 0.000 1.421 1208 I CB -0.110 37.877 38.000 -0.022 0.000 1.079 1208 I HN 0.213 nan 8.210 nan 0.000 0.431 1209 K N 0.737 121.169 120.400 0.053 0.000 2.148 1209 K HA -0.190 4.127 4.320 -0.004 0.000 0.204 1209 K C 1.613 178.232 176.600 0.032 0.000 1.050 1209 K CA 1.670 57.987 56.287 0.051 0.000 0.942 1209 K CB 0.045 32.583 32.500 0.062 0.000 0.724 1209 K HN 0.469 nan 8.250 nan 0.000 0.446 1210 E N -0.731 119.486 120.200 0.028 0.000 2.447 1210 E HA 0.001 4.349 4.350 -0.004 0.000 0.195 1210 E C 0.823 177.431 176.600 0.015 0.000 1.028 1210 E CA -0.029 56.383 56.400 0.020 0.000 0.876 1210 E CB 0.605 30.318 29.700 0.021 0.000 0.885 1210 E HN 0.196 nan 8.360 nan 0.000 0.500 1211 R N 0.000 120.507 120.500 0.012 0.000 2.786 1211 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 1211 R CA 0.000 56.104 56.100 0.007 0.000 0.921 1211 R CB 0.000 30.301 30.300 0.002 0.000 0.687 1211 R HN 0.000 nan 8.270 nan 0.000 0.535