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_F 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 0.000 176.283 176.300 -0.028 0.000 2.045 254 D CA 0.000 54.000 54.000 0.001 0.000 0.868 254 D CB 0.000 40.821 40.800 0.035 0.000 0.688 255 L N 1.913 123.139 121.223 0.004 0.000 2.344 255 L HA 0.677 5.017 4.340 -0.001 0.000 0.272 255 L C -2.066 174.808 176.870 0.007 0.000 1.035 255 L CA -1.752 53.076 54.840 -0.020 0.000 0.807 255 L CB 1.023 43.135 42.059 0.088 0.000 1.237 255 L HN -0.043 nan 8.230 nan 0.000 0.442 256 P HA 0.176 nan 4.420 nan 0.000 0.272 256 P C -0.785 176.675 177.300 0.267 0.000 1.240 256 P CA -0.567 62.580 63.100 0.078 0.000 0.791 256 P CB 0.430 32.139 31.700 0.014 0.000 0.978 257 A N 0.853 123.800 122.820 0.212 0.000 2.546 257 A HA 0.411 4.730 4.320 -0.001 0.000 0.243 257 A C 1.414 179.140 177.584 0.236 0.000 1.063 257 A CA 0.654 52.798 52.037 0.179 0.000 0.757 257 A CB -1.466 17.597 19.000 0.104 0.000 0.991 257 A HN 0.971 nan 8.150 nan 0.000 0.503 258 G N 0.803 109.672 108.800 0.116 0.000 2.159 258 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.256 258 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.256 258 G C -0.134 174.684 174.900 -0.136 0.000 0.977 258 G CA 0.375 45.432 45.100 -0.072 0.000 0.652 258 G HN 0.763 nan 8.290 nan 0.000 0.531 259 W N 0.059 121.382 121.300 0.037 0.000 2.448 259 W HA 0.822 5.481 4.660 -0.001 0.000 0.339 259 W C 0.650 177.202 176.519 0.055 0.000 1.124 259 W CA -0.829 56.551 57.345 0.058 0.000 1.262 259 W CB 0.874 30.403 29.460 0.116 0.000 1.251 259 W HN -0.009 nan 8.180 nan 0.000 0.597 260 M N 2.297 122.125 119.600 0.379 0.000 2.530 260 M HA 0.408 4.888 4.480 -0.001 0.000 0.307 260 M C -0.312 176.202 176.300 0.357 0.000 1.161 260 M CA -1.140 54.352 55.300 0.320 0.000 0.903 260 M CB 2.535 35.335 32.600 0.334 0.000 1.711 260 M HN 0.337 nan 8.290 nan 0.000 0.451 261 R N 1.869 122.487 120.500 0.197 0.000 2.254 261 R HA 0.644 4.983 4.340 -0.001 0.000 0.318 261 R C -1.712 174.492 176.300 -0.160 0.000 1.031 261 R CA -0.319 55.753 56.100 -0.047 0.000 0.905 261 R CB 0.896 31.193 30.300 -0.004 0.000 1.050 261 R HN 0.588 nan 8.270 nan 0.000 0.456 262 V N 4.845 124.518 119.914 -0.402 0.000 2.555 262 V HA 0.351 4.470 4.120 -0.001 0.000 0.302 262 V C -0.558 175.166 176.094 -0.617 0.000 1.038 262 V CA -0.770 61.227 62.300 -0.504 0.000 0.887 262 V CB 1.863 33.248 31.823 -0.731 0.000 0.991 262 V HN 0.802 nan 8.190 nan 0.000 0.434 263 Q N 3.127 122.710 119.800 -0.361 0.000 2.347 263 Q HA 0.673 5.012 4.340 -0.001 0.000 0.271 263 Q C -1.471 174.451 176.000 -0.130 0.000 1.064 263 Q CA -0.845 54.823 55.803 -0.226 0.000 0.800 263 Q CB 2.855 31.526 28.738 -0.111 0.000 1.304 263 Q HN 0.959 nan 8.270 nan 0.000 0.438 264 D N -1.035 119.345 120.400 -0.033 0.000 2.812 264 D HA 0.112 4.751 4.640 -0.001 0.000 0.318 264 D C 0.758 177.095 176.300 0.062 0.000 1.234 264 D CA -0.320 53.692 54.000 0.019 0.000 0.989 264 D CB -0.100 40.724 40.800 0.039 0.000 1.442 264 D HN 0.422 nan 8.370 nan 0.000 0.537 265 T N -2.455 112.130 114.554 0.053 0.000 2.802 265 T HA -0.240 4.109 4.350 -0.001 0.000 0.269 265 T C 1.635 176.389 174.700 0.089 0.000 1.062 265 T CA 2.107 64.241 62.100 0.057 0.000 1.133 265 T CB -0.779 68.112 68.868 0.039 0.000 0.852 265 T HN 0.503 nan 8.240 nan 0.000 0.485 266 S N 0.412 116.190 115.700 0.129 0.000 2.496 266 S HA 0.512 4.981 4.470 -0.001 0.000 0.224 266 S C 1.200 175.960 174.600 0.267 0.000 0.996 266 S CA 0.301 58.604 58.200 0.172 0.000 0.927 266 S CB -0.364 62.924 63.200 0.147 0.000 0.774 266 S HN 1.331 nan 8.310 nan 0.000 0.524 267 G N -0.050 108.909 108.800 0.266 0.000 2.278 267 G HA2 0.275 4.234 3.960 -0.001 0.000 0.265 267 G HA3 0.275 4.234 3.960 -0.001 0.000 0.265 267 G C -0.699 174.379 174.900 0.296 0.000 1.329 267 G CA -0.279 45.016 45.100 0.326 0.000 1.017 267 G HN 1.003 nan 8.290 nan 0.000 0.472 268 T N -0.880 113.884 114.554 0.351 0.000 2.848 268 T HA 0.860 5.209 4.350 -0.001 0.000 0.285 268 T C -0.581 174.230 174.700 0.185 0.000 0.995 268 T CA 0.340 62.489 62.100 0.080 0.000 0.970 268 T CB 1.432 70.292 68.868 -0.014 0.000 0.976 268 T HN 1.960 nan 8.240 nan 0.000 0.441 269 Y N 1.024 121.168 120.300 -0.260 0.000 2.744 269 Y HA 0.794 5.343 4.550 -0.002 0.000 0.330 269 Y C -2.126 173.411 175.900 -0.606 0.000 1.263 269 Y CA -1.953 55.949 58.100 -0.330 0.000 1.065 269 Y CB 0.866 39.060 38.460 -0.444 0.000 1.306 269 Y HN 0.601 nan 8.280 nan 0.000 0.459 270 Y N -0.014 120.476 120.300 0.318 0.000 2.446 270 Y HA 0.501 5.051 4.550 0.000 0.000 0.345 270 Y C -1.329 174.958 175.900 0.645 0.000 0.984 270 Y CA -1.015 57.326 58.100 0.401 0.000 1.058 270 Y CB 2.086 40.727 38.460 0.302 0.000 1.220 270 Y HN 0.775 nan 8.280 nan 0.000 0.455 271 W N 4.552 126.155 121.300 0.506 0.000 2.781 271 W HA 0.367 5.027 4.660 -0.001 0.000 0.333 271 W C -1.542 175.005 176.519 0.046 0.000 1.047 271 W CA -1.054 56.443 57.345 0.254 0.000 1.236 271 W CB 0.885 30.413 29.460 0.113 0.000 1.394 271 W HN 0.580 nan 8.180 nan 0.000 0.466 272 H N 7.467 125.936 119.070 -1.001 0.000 2.690 272 H HA 0.202 4.757 4.556 -0.000 0.000 0.289 272 H C 1.237 175.742 175.328 -1.373 0.000 1.089 272 H CA 0.018 55.141 56.048 -1.540 0.000 1.299 272 H CB 0.929 29.562 29.762 -1.881 0.000 1.405 272 H HN 0.675 nan 8.280 nan 0.000 0.463 273 I N 6.312 125.903 120.570 -1.631 0.000 2.113 273 I HA -0.246 3.924 4.170 -0.001 0.000 0.242 273 I C -0.624 174.966 176.117 -0.879 0.000 1.064 273 I CA 1.054 61.471 61.300 -1.471 0.000 1.320 273 I CB -1.273 36.129 38.000 -0.996 0.000 1.028 273 I HN 0.553 nan 8.210 nan 0.000 0.406 274 P HA -0.097 nan 4.420 nan 0.000 0.215 274 P C 0.808 177.903 177.300 -0.342 0.000 1.157 274 P CA 1.482 64.259 63.100 -0.539 0.000 0.868 274 P CB -0.319 31.061 31.700 -0.533 0.000 0.788 275 T N -4.050 110.309 114.554 -0.325 0.000 2.814 275 T HA 0.443 4.792 4.350 -0.001 0.000 0.284 275 T C 1.413 176.077 174.700 -0.060 0.000 0.998 275 T CA -0.158 61.897 62.100 -0.076 0.000 0.935 275 T CB 0.497 69.411 68.868 0.077 0.000 1.167 275 T HN 0.031 nan 8.240 nan 0.000 0.545 276 G N 0.179 108.997 108.800 0.031 0.000 3.181 276 G HA2 0.242 4.201 3.960 -0.001 0.000 0.219 276 G HA3 0.242 4.201 3.960 -0.001 0.000 0.219 276 G C 0.390 175.400 174.900 0.182 0.000 1.182 276 G CA -0.420 44.760 45.100 0.133 0.000 0.791 276 G HN 0.817 nan 8.290 nan 0.000 0.537 277 T N 1.631 116.233 114.554 0.080 0.000 2.831 277 T HA 0.314 4.663 4.350 -0.001 0.000 0.291 277 T C 0.027 174.887 174.700 0.266 0.000 0.981 277 T CA 0.569 62.745 62.100 0.127 0.000 1.174 277 T CB 0.887 69.800 68.868 0.075 0.000 0.929 277 T HN 0.011 nan 8.240 nan 0.000 0.532 278 T N 4.975 119.698 114.554 0.281 0.000 2.847 278 T HA 0.520 4.869 4.350 -0.001 0.000 0.291 278 T C -0.364 174.452 174.700 0.194 0.000 0.998 278 T CA -0.982 61.302 62.100 0.306 0.000 0.967 278 T CB 1.237 70.204 68.868 0.164 0.000 0.954 278 T HN 0.761 nan 8.240 nan 0.000 0.441 279 Q N 1.506 121.477 119.800 0.285 0.000 2.462 279 Q HA 0.392 4.731 4.340 -0.001 0.000 0.285 279 Q C -0.248 175.903 176.000 0.252 0.000 1.035 279 Q CA -1.181 54.733 55.803 0.184 0.000 0.799 279 Q CB 1.231 30.125 28.738 0.260 0.000 1.452 279 Q HN 0.609 nan 8.270 nan 0.000 0.404 280 W N 1.074 122.534 121.300 0.266 0.000 2.409 280 W HA -0.064 4.595 4.660 -0.002 0.000 0.299 280 W C 0.697 177.419 176.519 0.338 0.000 1.203 280 W CA 0.650 58.163 57.345 0.280 0.000 1.298 280 W CB 0.486 30.039 29.460 0.154 0.000 1.127 280 W HN 0.592 nan 8.180 nan 0.000 0.528 281 E N 1.989 122.443 120.200 0.423 0.000 2.289 281 E HA 0.158 4.507 4.350 -0.001 0.000 0.278 281 E C -2.473 174.032 176.600 -0.158 0.000 1.032 281 E CA -2.689 53.809 56.400 0.164 0.000 0.854 281 E CB -0.091 29.653 29.700 0.073 0.000 1.046 281 E HN -0.100 nan 8.360 nan 0.000 0.409 282 P HA 0.052 nan 4.420 nan 0.000 0.262 282 P C -2.036 174.826 177.300 -0.730 0.000 1.182 282 P CA -0.529 61.896 63.100 -1.125 0.000 0.761 282 P CB -0.270 31.027 31.700 -0.672 0.000 0.795 283 P HA 0.000 nan 4.420 nan 0.000 0.216 283 P CA 0.000 62.591 63.100 -0.848 0.000 0.800 283 P CB 0.000 30.673 31.700 -1.712 0.000 0.726