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_H DATA FIRST_RESID 252 DATA SEQUENCE GSDLPAGWMR VQDTSGTYYW HIPTGTTQWE PPG 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 252 G HA2 0.000 nan 3.960 nan 0.000 0.244 252 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 252 G C 0.000 174.923 174.900 0.038 0.000 0.946 252 G CA 0.000 45.125 45.100 0.042 0.000 0.502 253 S N -0.046 115.666 115.700 0.019 0.000 2.566 253 S HA 0.142 4.613 4.470 0.002 0.000 0.234 253 S C 0.436 175.041 174.600 0.008 0.000 1.075 253 S CA 1.158 59.365 58.200 0.013 0.000 0.926 253 S CB 0.321 63.524 63.200 0.006 0.000 0.811 253 S HN 0.140 nan 8.310 nan 0.000 0.518 254 D N 1.569 121.965 120.400 -0.006 0.000 2.557 254 D HA 0.312 4.953 4.640 0.002 0.000 0.236 254 D C -1.024 175.258 176.300 -0.031 0.000 1.154 254 D CA -0.322 53.669 54.000 -0.014 0.000 0.985 254 D CB 0.237 41.019 40.800 -0.030 0.000 1.010 254 D HN 0.199 nan 8.370 nan 0.000 0.516 255 L N 4.120 125.351 121.223 0.014 0.000 2.272 255 L HA 0.518 4.859 4.340 0.002 0.000 0.284 255 L C -2.350 174.576 176.870 0.093 0.000 1.045 255 L CA -1.917 52.950 54.840 0.044 0.000 0.842 255 L CB 0.619 42.744 42.059 0.110 0.000 1.224 255 L HN 0.159 nan 8.230 nan 0.000 0.430 256 P HA 0.271 nan 4.420 nan 0.000 0.274 256 P C -0.709 176.737 177.300 0.243 0.000 1.231 256 P CA -0.464 62.740 63.100 0.173 0.000 0.790 256 P CB 0.604 32.430 31.700 0.210 0.000 0.951 257 A N 1.854 124.765 122.820 0.151 0.000 2.587 257 A HA 0.367 4.688 4.320 0.002 0.000 0.233 257 A C 1.540 179.198 177.584 0.123 0.000 1.049 257 A CA 0.974 53.075 52.037 0.108 0.000 0.754 257 A CB -1.405 17.627 19.000 0.053 0.000 0.977 257 A HN 0.945 nan 8.150 nan 0.000 0.509 258 G N 0.391 109.209 108.800 0.031 0.000 2.234 258 G HA2 -0.242 3.719 3.960 0.002 0.000 0.235 258 G HA3 -0.242 3.719 3.960 0.002 0.000 0.235 258 G C -0.117 174.681 174.900 -0.171 0.000 0.997 258 G CA 0.290 45.322 45.100 -0.113 0.000 0.623 258 G HN 0.863 nan 8.290 nan 0.000 0.514 259 W N 0.357 121.693 121.300 0.062 0.000 2.627 259 W HA 0.825 5.485 4.660 0.000 0.000 0.339 259 W C 0.378 176.920 176.519 0.038 0.000 1.058 259 W CA -0.960 56.456 57.345 0.118 0.000 1.223 259 W CB 1.432 31.009 29.460 0.196 0.000 1.389 259 W HN 0.185 nan 8.180 nan 0.000 0.541 260 M N 3.241 123.020 119.600 0.299 0.000 2.395 260 M HA 0.505 4.986 4.480 0.002 0.000 0.307 260 M C -0.817 175.560 176.300 0.128 0.000 1.091 260 M CA -0.902 54.459 55.300 0.101 0.000 0.919 260 M CB 1.780 34.283 32.600 -0.161 0.000 1.662 260 M HN 0.511 nan 8.290 nan 0.000 0.440 261 R N 3.801 124.300 120.500 -0.002 0.000 2.202 261 R HA 0.555 4.896 4.340 0.002 0.000 0.334 261 R C -1.553 174.575 176.300 -0.287 0.000 1.036 261 R CA -0.430 55.511 56.100 -0.264 0.000 0.878 261 R CB 1.155 31.355 30.300 -0.167 0.000 1.067 261 R HN 0.625 nan 8.270 nan 0.000 0.457 262 V N 4.590 124.219 119.914 -0.475 0.000 2.384 262 V HA 0.417 4.538 4.120 0.002 0.000 0.287 262 V C -1.137 174.722 176.094 -0.392 0.000 1.020 262 V CA -0.339 61.689 62.300 -0.453 0.000 0.850 262 V CB 1.482 33.029 31.823 -0.460 0.000 0.987 262 V HN 0.933 nan 8.190 nan 0.000 0.436 263 Q N 4.006 123.698 119.800 -0.180 0.000 2.372 263 Q HA 0.619 4.960 4.340 0.002 0.000 0.273 263 Q C -1.553 174.442 176.000 -0.009 0.000 1.078 263 Q CA -0.610 55.147 55.803 -0.076 0.000 0.806 263 Q CB 2.554 31.255 28.738 -0.063 0.000 1.332 263 Q HN 1.053 nan 8.270 nan 0.000 0.435 264 D N -0.438 119.983 120.400 0.035 0.000 2.781 264 D HA 0.191 4.832 4.640 0.002 0.000 0.295 264 D C 0.660 176.986 176.300 0.043 0.000 1.143 264 D CA -0.062 53.962 54.000 0.041 0.000 1.076 264 D CB 0.176 41.010 40.800 0.057 0.000 1.444 264 D HN 0.515 nan 8.370 nan 0.000 0.567 265 T N -2.879 111.698 114.554 0.038 0.000 2.962 265 T HA -0.128 4.223 4.350 0.002 0.000 0.270 265 T C 1.659 176.384 174.700 0.040 0.000 1.088 265 T CA 1.439 63.559 62.100 0.033 0.000 1.127 265 T CB -0.688 68.195 68.868 0.025 0.000 0.883 265 T HN 0.448 nan 8.240 nan 0.000 0.493 266 S N 0.630 116.363 115.700 0.056 0.000 2.561 266 S HA 0.463 4.934 4.470 0.002 0.000 0.225 266 S C 1.168 175.816 174.600 0.080 0.000 0.977 266 S CA 0.251 58.489 58.200 0.063 0.000 0.926 266 S CB -0.691 62.554 63.200 0.076 0.000 0.769 266 S HN 1.292 nan 8.310 nan 0.000 0.533 267 G N -0.976 107.881 108.800 0.095 0.000 2.315 267 G HA2 0.285 4.246 3.960 0.002 0.000 0.296 267 G HA3 0.285 4.246 3.960 0.002 0.000 0.296 267 G C -1.077 173.927 174.900 0.174 0.000 1.289 267 G CA -0.436 44.741 45.100 0.129 0.000 0.996 267 G HN 0.512 nan 8.290 nan 0.000 0.487 268 T N 0.433 115.135 114.554 0.246 0.000 2.933 268 T HA 0.742 5.093 4.350 0.002 0.000 0.305 268 T C -1.020 173.876 174.700 0.325 0.000 1.092 268 T CA 0.019 62.201 62.100 0.136 0.000 1.008 268 T CB 1.627 70.519 68.868 0.038 0.000 1.102 268 T HN 1.468 nan 8.240 nan 0.000 0.469 269 Y N -0.246 120.030 120.300 -0.041 0.000 2.644 269 Y HA 0.824 5.375 4.550 0.002 0.000 0.338 269 Y C -2.025 173.663 175.900 -0.353 0.000 1.119 269 Y CA -1.810 56.240 58.100 -0.085 0.000 1.060 269 Y CB 1.034 39.355 38.460 -0.232 0.000 1.294 269 Y HN 0.554 nan 8.280 nan 0.000 0.472 270 Y N 1.214 121.702 120.300 0.312 0.000 2.352 270 Y HA 0.376 4.927 4.550 0.002 0.000 0.339 270 Y C -1.006 175.260 175.900 0.609 0.000 0.992 270 Y CA -0.881 57.446 58.100 0.379 0.000 1.100 270 Y CB 1.565 40.197 38.460 0.287 0.000 1.192 270 Y HN 0.737 nan 8.280 nan 0.000 0.458 271 W N 5.595 127.175 121.300 0.466 0.000 2.411 271 W HA 0.264 4.925 4.660 0.002 0.000 0.317 271 W C -1.201 175.405 176.519 0.145 0.000 1.030 271 W CA -1.245 56.273 57.345 0.289 0.000 1.239 271 W CB 0.649 30.195 29.460 0.143 0.000 1.304 271 W HN 0.594 nan 8.180 nan 0.000 0.437 272 H N 7.134 126.262 119.070 0.096 0.000 2.761 272 H HA 0.161 4.719 4.556 0.003 0.000 0.284 272 H C 1.144 176.417 175.328 -0.091 0.000 1.105 272 H CA 0.122 55.776 56.048 -0.657 0.000 1.352 272 H CB 0.838 29.899 29.762 -1.168 0.000 1.423 272 H HN 0.555 nan 8.280 nan 0.000 0.464 273 I N 6.564 126.865 120.570 -0.448 0.000 2.163 273 I HA -0.196 3.975 4.170 0.002 0.000 0.243 273 I C -0.579 175.360 176.117 -0.296 0.000 1.085 273 I CA 0.735 61.864 61.300 -0.286 0.000 1.347 273 I CB -1.079 36.709 38.000 -0.354 0.000 1.044 273 I HN 0.551 nan 8.210 nan 0.000 0.408 274 P HA -0.162 nan 4.420 nan 0.000 0.215 274 P C 1.561 178.781 177.300 -0.134 0.000 1.153 274 P CA 1.930 64.836 63.100 -0.322 0.000 0.853 274 P CB -0.253 31.240 31.700 -0.345 0.000 0.788 275 T N -5.982 108.532 114.554 -0.067 0.000 3.057 275 T HA 0.303 4.654 4.350 0.002 0.000 0.254 275 T C 1.581 176.301 174.700 0.033 0.000 1.094 275 T CA 0.560 62.694 62.100 0.057 0.000 1.088 275 T CB -0.780 68.181 68.868 0.155 0.000 0.934 275 T HN 0.228 nan 8.240 nan 0.000 0.497 276 G N 2.110 110.942 108.800 0.054 0.000 2.153 276 G HA2 -0.257 3.704 3.960 0.002 0.000 0.252 276 G HA3 -0.257 3.704 3.960 0.002 0.000 0.252 276 G C 0.216 175.049 174.900 -0.113 0.000 0.994 276 G CA 0.481 45.595 45.100 0.023 0.000 0.698 276 G HN 1.166 nan 8.290 nan 0.000 0.521 277 T N -0.804 113.736 114.554 -0.023 0.000 2.909 277 T HA 0.680 5.031 4.350 0.002 0.000 0.289 277 T C 0.261 174.945 174.700 -0.026 0.000 1.005 277 T CA 0.419 62.492 62.100 -0.044 0.000 1.084 277 T CB 2.019 70.896 68.868 0.016 0.000 0.975 277 T HN 1.139 nan 8.240 nan 0.000 0.509 278 T N 0.638 115.141 114.554 -0.085 0.000 2.863 278 T HA 0.703 5.054 4.350 0.002 0.000 0.285 278 T C -0.822 173.846 174.700 -0.053 0.000 1.009 278 T CA -1.019 61.057 62.100 -0.039 0.000 0.989 278 T CB 1.773 70.472 68.868 -0.283 0.000 1.004 278 T HN 0.994 nan 8.240 nan 0.000 0.455 279 Q N 1.117 120.958 119.800 0.068 0.000 2.462 279 Q HA 0.375 4.716 4.340 0.002 0.000 0.285 279 Q C -0.654 175.388 176.000 0.070 0.000 1.035 279 Q CA -1.237 54.566 55.803 -0.001 0.000 0.799 279 Q CB 1.067 29.909 28.738 0.173 0.000 1.452 279 Q HN 0.756 nan 8.270 nan 0.000 0.404 280 W N 0.686 122.134 121.300 0.245 0.000 2.476 280 W HA 0.049 4.709 4.660 0.000 0.000 0.281 280 W C 0.027 176.715 176.519 0.281 0.000 1.230 280 W CA 0.090 57.596 57.345 0.269 0.000 1.287 280 W CB 0.402 29.953 29.460 0.151 0.000 1.108 280 W HN 0.600 nan 8.180 nan 0.000 0.567 281 E N 1.252 121.657 120.200 0.342 0.000 2.373 281 E HA 0.116 4.467 4.350 0.002 0.000 0.267 281 E C -2.287 174.162 176.600 -0.251 0.000 1.032 281 E CA -2.141 54.314 56.400 0.092 0.000 0.889 281 E CB -0.369 29.344 29.700 0.022 0.000 0.984 281 E HN -0.247 nan 8.360 nan 0.000 0.425 282 P HA -0.016 nan 4.420 nan 0.000 0.268 282 P C -1.767 175.035 177.300 -0.829 0.000 1.205 282 P CA -0.991 61.396 63.100 -1.188 0.000 0.771 282 P CB 0.195 31.499 31.700 -0.661 0.000 0.858 283 P HA -0.097 nan 4.420 nan 0.000 0.215 283 P C 0.046 177.019 177.300 -0.545 0.000 1.153 283 P CA 1.769 64.251 63.100 -1.030 0.000 0.853 283 P CB -0.335 30.298 31.700 -1.777 0.000 0.788 284 G N 0.000 108.538 108.800 -0.437 0.000 5.446 284 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 284 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 284 G CA 0.000 44.952 45.100 -0.246 0.000 0.502 284 G HN 0.000 nan 8.290 nan 0.000 0.925