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_A 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 0.000 176.299 176.300 -0.002 0.000 2.045 254 D CA 0.000 54.008 54.000 0.013 0.000 0.868 254 D CB 0.000 40.801 40.800 0.001 0.000 0.688 255 L N 2.357 123.598 121.223 0.030 0.000 2.439 255 L HA 0.477 4.816 4.340 -0.000 0.000 0.269 255 L C -1.374 175.517 176.870 0.035 0.000 1.179 255 L CA -1.346 53.508 54.840 0.024 0.000 0.828 255 L CB -0.529 41.611 42.059 0.135 0.000 1.106 255 L HN 0.236 nan 8.230 nan 0.000 0.467 256 P HA 0.179 nan 4.420 nan 0.000 0.272 256 P C -0.980 176.458 177.300 0.230 0.000 1.240 256 P CA -0.689 62.462 63.100 0.085 0.000 0.791 256 P CB 0.280 32.004 31.700 0.040 0.000 0.978 257 A N 0.661 123.588 122.820 0.178 0.000 2.566 257 A HA 0.372 4.692 4.320 -0.000 0.000 0.245 257 A C 1.469 179.170 177.584 0.195 0.000 1.056 257 A CA 0.795 52.920 52.037 0.146 0.000 0.757 257 A CB -1.584 17.471 19.000 0.091 0.000 0.979 257 A HN 1.003 nan 8.150 nan 0.000 0.508 258 G N 0.915 109.762 108.800 0.079 0.000 2.176 258 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.253 258 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.253 258 G C -0.151 174.640 174.900 -0.182 0.000 0.979 258 G CA 0.364 45.404 45.100 -0.099 0.000 0.641 258 G HN 0.796 nan 8.290 nan 0.000 0.530 259 W N 0.282 121.571 121.300 -0.018 0.000 2.570 259 W HA 0.827 5.487 4.660 -0.000 0.000 0.337 259 W C 0.534 177.055 176.519 0.003 0.000 1.067 259 W CA -0.917 56.434 57.345 0.009 0.000 1.229 259 W CB 1.076 30.599 29.460 0.103 0.000 1.355 259 W HN -0.028 nan 8.180 nan 0.000 0.555 260 M N 2.544 122.327 119.600 0.306 0.000 2.535 260 M HA 0.447 4.927 4.480 -0.000 0.000 0.314 260 M C -0.288 176.200 176.300 0.312 0.000 1.153 260 M CA -1.190 54.274 55.300 0.272 0.000 0.924 260 M CB 2.467 35.235 32.600 0.281 0.000 1.710 260 M HN 0.346 nan 8.290 nan 0.000 0.451 261 R N 1.490 122.077 120.500 0.144 0.000 2.297 261 R HA 0.651 4.991 4.340 -0.000 0.000 0.308 261 R C -1.683 174.500 176.300 -0.195 0.000 1.029 261 R CA -0.365 55.651 56.100 -0.141 0.000 0.929 261 R CB 0.988 31.206 30.300 -0.137 0.000 1.046 261 R HN 0.584 nan 8.270 nan 0.000 0.461 262 V N 4.807 124.467 119.914 -0.423 0.000 2.555 262 V HA 0.356 4.475 4.120 -0.000 0.000 0.302 262 V C -0.644 175.100 176.094 -0.583 0.000 1.038 262 V CA -0.702 61.303 62.300 -0.492 0.000 0.887 262 V CB 1.897 33.279 31.823 -0.735 0.000 0.991 262 V HN 0.833 nan 8.190 nan 0.000 0.434 263 Q N 3.147 122.741 119.800 -0.343 0.000 2.372 263 Q HA 0.749 5.089 4.340 -0.000 0.000 0.273 263 Q C -1.622 174.307 176.000 -0.119 0.000 1.078 263 Q CA -0.926 54.748 55.803 -0.215 0.000 0.806 263 Q CB 3.003 31.679 28.738 -0.103 0.000 1.332 263 Q HN 0.938 nan 8.270 nan 0.000 0.435 264 D N -1.451 118.940 120.400 -0.015 0.000 2.768 264 D HA 0.070 4.709 4.640 -0.000 0.000 0.327 264 D C 0.534 176.877 176.300 0.071 0.000 1.302 264 D CA -0.300 53.718 54.000 0.029 0.000 0.897 264 D CB -0.075 40.757 40.800 0.052 0.000 1.420 264 D HN 0.448 nan 8.370 nan 0.000 0.494 265 T N -2.390 112.200 114.554 0.059 0.000 2.848 265 T HA -0.218 4.132 4.350 -0.000 0.000 0.269 265 T C 1.603 176.361 174.700 0.097 0.000 1.081 265 T CA 2.041 64.179 62.100 0.063 0.000 1.125 265 T CB -0.691 68.204 68.868 0.045 0.000 0.848 265 T HN 0.527 nan 8.240 nan 0.000 0.503 266 S N 0.403 116.187 115.700 0.140 0.000 2.478 266 S HA 0.526 4.996 4.470 -0.000 0.000 0.222 266 S C 1.154 175.923 174.600 0.280 0.000 1.008 266 S CA 0.276 58.581 58.200 0.174 0.000 0.928 266 S CB -0.188 63.091 63.200 0.132 0.000 0.781 266 S HN 1.231 nan 8.310 nan 0.000 0.518 267 G N -0.470 108.509 108.800 0.298 0.000 2.320 267 G HA2 0.300 4.260 3.960 -0.000 0.000 0.274 267 G HA3 0.300 4.260 3.960 -0.000 0.000 0.274 267 G C -1.393 173.705 174.900 0.330 0.000 1.324 267 G CA -0.379 44.946 45.100 0.375 0.000 0.957 267 G HN 0.327 nan 8.290 nan 0.000 0.481 268 T N 1.241 116.022 114.554 0.378 0.000 2.786 268 T HA 0.737 5.087 4.350 -0.000 0.000 0.283 268 T C -0.753 174.087 174.700 0.234 0.000 0.992 268 T CA 0.018 62.185 62.100 0.111 0.000 0.954 268 T CB 0.931 69.836 68.868 0.061 0.000 0.934 268 T HN 1.078 nan 8.240 nan 0.000 0.440 269 Y N 0.397 120.587 120.300 -0.184 0.000 2.829 269 Y HA 0.819 5.368 4.550 -0.001 0.000 0.322 269 Y C -1.867 173.774 175.900 -0.431 0.000 1.357 269 Y CA -2.025 55.951 58.100 -0.206 0.000 1.081 269 Y CB 0.981 39.177 38.460 -0.440 0.000 1.339 269 Y HN 0.471 nan 8.280 nan 0.000 0.469 270 Y N -0.318 120.157 120.300 0.290 0.000 2.499 270 Y HA 0.495 5.045 4.550 0.000 0.000 0.347 270 Y C -1.463 174.808 175.900 0.618 0.000 0.987 270 Y CA -1.053 57.272 58.100 0.374 0.000 1.044 270 Y CB 2.233 40.873 38.460 0.300 0.000 1.245 270 Y HN 0.771 nan 8.280 nan 0.000 0.461 271 W N 4.556 126.183 121.300 0.544 0.000 2.830 271 W HA 0.347 5.007 4.660 -0.001 0.000 0.335 271 W C -1.663 174.844 176.519 -0.020 0.000 1.043 271 W CA -1.023 56.460 57.345 0.230 0.000 1.239 271 W CB 0.809 30.319 29.460 0.083 0.000 1.378 271 W HN 0.574 nan 8.180 nan 0.000 0.456 272 H N 7.414 125.946 119.070 -0.897 0.000 2.690 272 H HA 0.227 4.783 4.556 0.000 0.000 0.289 272 H C 1.088 175.686 175.328 -1.216 0.000 1.089 272 H CA 0.097 55.242 56.048 -1.504 0.000 1.299 272 H CB 0.975 29.596 29.762 -1.902 0.000 1.405 272 H HN 0.678 nan 8.280 nan 0.000 0.463 273 I N 6.120 125.680 120.570 -1.682 0.000 2.226 273 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 273 I C -0.621 175.010 176.117 -0.810 0.000 1.100 273 I CA 0.627 61.068 61.300 -1.431 0.000 1.374 273 I CB -1.055 36.269 38.000 -1.127 0.000 1.057 273 I HN 0.538 nan 8.210 nan 0.000 0.413 274 P HA -0.131 nan 4.420 nan 0.000 0.216 274 P C 1.479 178.608 177.300 -0.285 0.000 1.153 274 P CA 1.689 64.503 63.100 -0.476 0.000 0.848 274 P CB -0.136 31.314 31.700 -0.415 0.000 0.787 275 T N -6.232 108.156 114.554 -0.277 0.000 3.022 275 T HA 0.350 4.699 4.350 -0.000 0.000 0.250 275 T C 1.601 176.303 174.700 0.003 0.000 1.060 275 T CA 0.476 62.554 62.100 -0.036 0.000 1.013 275 T CB -0.574 68.363 68.868 0.115 0.000 0.982 275 T HN 0.211 nan 8.240 nan 0.000 0.508 276 G N 1.715 110.516 108.800 0.001 0.000 2.168 276 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.263 276 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.263 276 G C 0.210 175.233 174.900 0.204 0.000 0.977 276 G CA 0.365 45.593 45.100 0.213 0.000 0.659 276 G HN 0.737 nan 8.290 nan 0.000 0.533 277 T N 1.088 115.701 114.554 0.099 0.000 2.867 277 T HA 0.442 4.792 4.350 -0.000 0.000 0.297 277 T C 0.464 175.314 174.700 0.251 0.000 0.989 277 T CA 1.204 63.382 62.100 0.130 0.000 1.159 277 T CB 1.474 70.392 68.868 0.084 0.000 0.928 277 T HN 0.868 nan 8.240 nan 0.000 0.538 278 T N 3.441 118.146 114.554 0.252 0.000 2.921 278 T HA 0.586 4.935 4.350 -0.000 0.000 0.297 278 T C -1.329 173.478 174.700 0.179 0.000 1.013 278 T CA -0.816 61.459 62.100 0.291 0.000 0.990 278 T CB 1.197 70.200 68.868 0.226 0.000 1.023 278 T HN 0.836 nan 8.240 nan 0.000 0.447 279 Q N 3.161 123.107 119.800 0.245 0.000 2.578 279 Q HA 0.270 4.610 4.340 -0.000 0.000 0.284 279 Q C -0.599 175.544 176.000 0.239 0.000 0.960 279 Q CA -1.061 54.835 55.803 0.156 0.000 0.809 279 Q CB 0.482 29.372 28.738 0.253 0.000 1.462 279 Q HN 0.725 nan 8.270 nan 0.000 0.392 280 W N 0.606 122.073 121.300 0.279 0.000 2.476 280 W HA 0.112 4.772 4.660 -0.001 0.000 0.281 280 W C 0.950 177.652 176.519 0.305 0.000 1.230 280 W CA 0.203 57.731 57.345 0.305 0.000 1.287 280 W CB 0.592 30.156 29.460 0.172 0.000 1.108 280 W HN 0.489 nan 8.180 nan 0.000 0.567 281 E N 1.297 121.709 120.200 0.353 0.000 2.289 281 E HA 0.101 4.450 4.350 -0.000 0.000 0.278 281 E C -2.190 174.234 176.600 -0.293 0.000 1.032 281 E CA -2.102 54.341 56.400 0.072 0.000 0.854 281 E CB 0.848 30.565 29.700 0.028 0.000 1.046 281 E HN -0.345 nan 8.360 nan 0.000 0.409 282 P HA -0.012 nan 4.420 nan 0.000 0.265 282 P C -2.298 174.575 177.300 -0.711 0.000 1.187 282 P CA -0.573 61.909 63.100 -1.031 0.000 0.766 282 P CB -0.028 31.311 31.700 -0.600 0.000 0.820 283 P HA 0.000 nan 4.420 nan 0.000 0.216 283 P CA 0.000 62.561 63.100 -0.899 0.000 0.800 283 P CB 0.000 30.594 31.700 -1.844 0.000 0.726