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 2idh_1_E DATA FIRST_RESID 254 DATA SEQUENCE DLPAGWMRVQ DTSGTYYWHI PTGTTQWEPP 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 254 D HA 0.000 nan 4.640 nan 0.000 0.175 254 D C 0.000 176.303 176.300 0.005 0.000 2.045 254 D CA 0.000 54.006 54.000 0.010 0.000 0.868 254 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 255 L N 2.387 123.630 121.223 0.033 0.000 2.654 255 L HA 0.349 4.689 4.340 0.001 0.000 0.271 255 L C -1.847 175.081 176.870 0.096 0.000 1.169 255 L CA -0.652 54.224 54.840 0.059 0.000 0.947 255 L CB -0.121 42.018 42.059 0.133 0.000 1.232 255 L HN 0.109 nan 8.230 nan 0.000 0.486 256 P HA 0.242 nan 4.420 nan 0.000 0.274 256 P C -0.998 176.459 177.300 0.261 0.000 1.237 256 P CA -0.610 62.593 63.100 0.172 0.000 0.793 256 P CB 0.586 32.395 31.700 0.181 0.000 0.977 257 A N 0.889 123.810 122.820 0.169 0.000 2.511 257 A HA 0.451 4.771 4.320 0.001 0.000 0.242 257 A C 1.375 179.039 177.584 0.134 0.000 1.069 257 A CA 0.708 52.815 52.037 0.116 0.000 0.763 257 A CB -1.225 17.812 19.000 0.061 0.000 1.001 257 A HN 0.933 nan 8.150 nan 0.000 0.498 258 G N 0.335 109.165 108.800 0.049 0.000 2.195 258 G HA2 -0.216 3.745 3.960 0.001 0.000 0.224 258 G HA3 -0.216 3.745 3.960 0.001 0.000 0.224 258 G C -0.229 174.576 174.900 -0.158 0.000 0.990 258 G CA 0.164 45.214 45.100 -0.084 0.000 0.639 258 G HN 0.796 nan 8.290 nan 0.000 0.514 259 W N 0.185 121.525 121.300 0.066 0.000 2.761 259 W HA 0.844 5.503 4.660 -0.001 0.000 0.340 259 W C 0.252 176.791 176.519 0.033 0.000 1.072 259 W CA -1.011 56.412 57.345 0.131 0.000 1.215 259 W CB 1.409 30.988 29.460 0.199 0.000 1.420 259 W HN 0.008 nan 8.180 nan 0.000 0.519 260 M N 2.369 122.127 119.600 0.264 0.000 2.530 260 M HA 0.439 4.919 4.480 0.001 0.000 0.307 260 M C -0.356 176.017 176.300 0.122 0.000 1.161 260 M CA -1.075 54.273 55.300 0.080 0.000 0.903 260 M CB 2.606 35.088 32.600 -0.197 0.000 1.711 260 M HN 0.313 nan 8.290 nan 0.000 0.451 261 R N 2.427 122.916 120.500 -0.018 0.000 2.207 261 R HA 0.591 4.931 4.340 0.001 0.000 0.334 261 R C -1.261 174.874 176.300 -0.274 0.000 1.013 261 R CA -0.445 55.496 56.100 -0.265 0.000 0.858 261 R CB 0.645 30.833 30.300 -0.187 0.000 1.094 261 R HN 0.646 nan 8.270 nan 0.000 0.457 262 V N 1.432 121.100 119.914 -0.410 0.000 2.581 262 V HA 0.517 4.637 4.120 0.001 0.000 0.303 262 V C -0.814 175.046 176.094 -0.391 0.000 1.041 262 V CA -0.885 61.186 62.300 -0.382 0.000 0.907 262 V CB 1.667 33.252 31.823 -0.396 0.000 0.994 262 V HN 0.834 nan 8.190 nan 0.000 0.442 263 Q N 2.356 122.036 119.800 -0.200 0.000 2.321 263 Q HA 0.588 4.928 4.340 0.001 0.000 0.270 263 Q C -1.593 174.393 176.000 -0.023 0.000 1.032 263 Q CA -0.477 55.270 55.803 -0.094 0.000 0.784 263 Q CB 2.266 30.974 28.738 -0.050 0.000 1.264 263 Q HN 1.108 nan 8.270 nan 0.000 0.448 264 D N 0.732 121.162 120.400 0.050 0.000 2.867 264 D HA 0.142 4.783 4.640 0.001 0.000 0.308 264 D C 0.752 177.116 176.300 0.107 0.000 1.202 264 D CA 0.138 54.187 54.000 0.081 0.000 1.035 264 D CB 0.108 40.975 40.800 0.112 0.000 1.427 264 D HN 0.493 nan 8.370 nan 0.000 0.570 265 T N -2.597 112.016 114.554 0.098 0.000 2.929 265 T HA -0.157 4.194 4.350 0.001 0.000 0.271 265 T C 1.738 176.508 174.700 0.116 0.000 1.085 265 T CA 1.834 63.986 62.100 0.087 0.000 1.125 265 T CB -0.779 68.131 68.868 0.069 0.000 0.874 265 T HN 0.465 nan 8.240 nan 0.000 0.494 266 S N 0.860 116.667 115.700 0.179 0.000 2.423 266 S HA 0.375 4.845 4.470 0.001 0.000 0.231 266 S C 1.445 176.209 174.600 0.273 0.000 1.014 266 S CA 0.759 59.108 58.200 0.248 0.000 0.965 266 S CB -0.775 62.639 63.200 0.357 0.000 0.785 266 S HN 1.336 nan 8.310 nan 0.000 0.495 267 G N -0.669 108.291 108.800 0.266 0.000 2.225 267 G HA2 0.188 4.149 3.960 0.001 0.000 0.203 267 G HA3 0.188 4.149 3.960 0.001 0.000 0.203 267 G C -0.952 174.120 174.900 0.287 0.000 1.335 267 G CA -0.304 44.940 45.100 0.240 0.000 1.183 267 G HN 0.594 nan 8.290 nan 0.000 0.488 268 T N 1.198 115.962 114.554 0.349 0.000 2.879 268 T HA 0.729 5.079 4.350 0.001 0.000 0.290 268 T C -0.831 174.080 174.700 0.352 0.000 0.993 268 T CA 0.232 62.439 62.100 0.178 0.000 0.975 268 T CB 1.272 70.187 68.868 0.080 0.000 0.981 268 T HN 1.240 nan 8.240 nan 0.000 0.439 269 Y N 0.350 120.645 120.300 -0.008 0.000 2.818 269 Y HA 0.822 5.373 4.550 0.002 0.000 0.322 269 Y C -2.052 173.623 175.900 -0.375 0.000 1.323 269 Y CA -1.893 56.180 58.100 -0.045 0.000 1.090 269 Y CB 1.081 39.481 38.460 -0.100 0.000 1.328 269 Y HN 0.482 nan 8.280 nan 0.000 0.482 270 Y N 0.794 121.352 120.300 0.429 0.000 2.350 270 Y HA 0.377 4.927 4.550 -0.000 0.000 0.338 270 Y C -1.272 175.012 175.900 0.640 0.000 0.961 270 Y CA -0.984 57.382 58.100 0.442 0.000 1.100 270 Y CB 1.753 40.411 38.460 0.330 0.000 1.179 270 Y HN 0.720 nan 8.280 nan 0.000 0.454 271 W N 5.868 127.441 121.300 0.456 0.000 2.411 271 W HA 0.294 4.955 4.660 0.002 0.000 0.317 271 W C -1.228 175.381 176.519 0.150 0.000 1.030 271 W CA -1.212 56.296 57.345 0.272 0.000 1.239 271 W CB 0.643 30.186 29.460 0.137 0.000 1.304 271 W HN 0.620 nan 8.180 nan 0.000 0.437 272 H N 7.053 126.172 119.070 0.081 0.000 2.782 272 H HA 0.140 4.697 4.556 0.001 0.000 0.285 272 H C 1.252 176.544 175.328 -0.061 0.000 1.093 272 H CA 0.160 55.856 56.048 -0.586 0.000 1.410 272 H CB 0.945 30.082 29.762 -1.041 0.000 1.439 272 H HN 0.564 nan 8.280 nan 0.000 0.469 273 I N 6.709 127.056 120.570 -0.373 0.000 2.127 273 I HA -0.220 3.950 4.170 0.001 0.000 0.241 273 I C -0.603 175.352 176.117 -0.270 0.000 1.075 273 I CA 0.883 62.056 61.300 -0.211 0.000 1.334 273 I CB -1.172 36.664 38.000 -0.274 0.000 1.040 273 I HN 0.567 nan 8.210 nan 0.000 0.405 274 P HA -0.158 nan 4.420 nan 0.000 0.215 274 P C 1.505 178.708 177.300 -0.161 0.000 1.153 274 P CA 1.964 64.862 63.100 -0.336 0.000 0.853 274 P CB -0.194 31.274 31.700 -0.386 0.000 0.788 275 T N -6.213 108.278 114.554 -0.106 0.000 3.044 275 T HA 0.320 4.671 4.350 0.001 0.000 0.250 275 T C 1.622 176.323 174.700 0.002 0.000 1.081 275 T CA 0.518 62.639 62.100 0.035 0.000 1.040 275 T CB -0.645 68.319 68.868 0.160 0.000 0.962 275 T HN 0.221 nan 8.240 nan 0.000 0.506 276 G N 2.104 110.903 108.800 -0.001 0.000 2.168 276 G HA2 -0.287 3.673 3.960 0.001 0.000 0.263 276 G HA3 -0.287 3.673 3.960 0.001 0.000 0.263 276 G C 0.300 175.093 174.900 -0.178 0.000 0.977 276 G CA 0.566 45.629 45.100 -0.062 0.000 0.659 276 G HN 1.147 nan 8.290 nan 0.000 0.533 277 T N -0.449 114.072 114.554 -0.054 0.000 2.904 277 T HA 0.628 4.979 4.350 0.001 0.000 0.290 277 T C 0.327 175.004 174.700 -0.039 0.000 1.018 277 T CA 0.551 62.612 62.100 -0.066 0.000 1.075 277 T CB 1.904 70.771 68.868 -0.002 0.000 0.986 277 T HN 1.164 nan 8.240 nan 0.000 0.523 278 T N 0.116 114.616 114.554 -0.090 0.000 2.907 278 T HA 0.724 5.074 4.350 0.001 0.000 0.292 278 T C -1.042 173.610 174.700 -0.079 0.000 1.043 278 T CA -1.078 60.997 62.100 -0.042 0.000 1.003 278 T CB 1.897 70.596 68.868 -0.282 0.000 1.084 278 T HN 1.035 nan 8.240 nan 0.000 0.483 279 Q N 0.497 120.306 119.800 0.016 0.000 2.479 279 Q HA 0.280 4.620 4.340 0.001 0.000 0.276 279 Q C -0.853 175.221 176.000 0.124 0.000 0.989 279 Q CA -1.155 54.642 55.803 -0.009 0.000 0.864 279 Q CB 0.666 29.500 28.738 0.160 0.000 1.444 279 Q HN 0.783 nan 8.270 nan 0.000 0.388 280 W N 1.059 122.489 121.300 0.217 0.000 2.467 280 W HA -0.011 4.648 4.660 -0.001 0.000 0.275 280 W C 0.047 176.754 176.519 0.314 0.000 1.239 280 W CA 0.379 57.879 57.345 0.259 0.000 1.266 280 W CB 0.454 29.997 29.460 0.139 0.000 1.112 280 W HN 0.607 nan 8.180 nan 0.000 0.576 281 E N 0.457 120.883 120.200 0.377 0.000 2.301 281 E HA 0.198 4.548 4.350 0.001 0.000 0.275 281 E C -2.307 174.142 176.600 -0.253 0.000 1.030 281 E CA -2.519 53.952 56.400 0.119 0.000 0.852 281 E CB -0.211 29.517 29.700 0.047 0.000 1.060 281 E HN -0.282 nan 8.360 nan 0.000 0.401 282 P HA -0.000 nan 4.420 nan 0.000 0.267 282 P C -2.197 174.639 177.300 -0.772 0.000 1.200 282 P CA -0.675 61.695 63.100 -1.216 0.000 0.772 282 P CB -0.143 31.138 31.700 -0.698 0.000 0.855 283 P HA 0.000 nan 4.420 nan 0.000 0.216 283 P CA 0.000 62.568 63.100 -0.887 0.000 0.800 283 P CB 0.000 30.646 31.700 -1.757 0.000 0.726