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_G DATA FIRST_RESID 254 DATA SEQUENCE DLPAGWMRVQ DTSGTYYWHI PTGTTQWEPP G 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 0.000 176.298 176.300 -0.004 0.000 2.045 254 D CA 0.000 54.011 54.000 0.018 0.000 0.868 254 D CB 0.000 40.804 40.800 0.007 0.000 0.688 255 L N 3.698 124.932 121.223 0.019 0.000 2.408 255 L HA 0.571 4.908 4.340 -0.005 0.000 0.268 255 L C -1.930 174.968 176.870 0.046 0.000 0.986 255 L CA -1.578 53.275 54.840 0.023 0.000 0.820 255 L CB 1.089 43.215 42.059 0.111 0.000 1.303 255 L HN 0.322 nan 8.230 nan 0.000 0.411 256 P HA 0.262 nan 4.420 nan 0.000 0.271 256 P C -0.798 176.639 177.300 0.227 0.000 1.233 256 P CA -0.550 62.615 63.100 0.108 0.000 0.789 256 P CB 0.392 32.148 31.700 0.094 0.000 0.951 257 A N 1.084 124.008 122.820 0.173 0.000 2.566 257 A HA 0.393 4.710 4.320 -0.005 0.000 0.245 257 A C 1.462 179.136 177.584 0.151 0.000 1.056 257 A CA 0.717 52.829 52.037 0.126 0.000 0.757 257 A CB -1.498 17.548 19.000 0.077 0.000 0.979 257 A HN 0.956 nan 8.150 nan 0.000 0.508 258 G N 0.967 109.781 108.800 0.023 0.000 2.176 258 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.253 258 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.253 258 G C -0.134 174.610 174.900 -0.260 0.000 0.979 258 G CA 0.357 45.345 45.100 -0.188 0.000 0.641 258 G HN 0.780 nan 8.290 nan 0.000 0.530 259 W N -0.347 120.927 121.300 -0.043 0.000 2.551 259 W HA 0.843 5.503 4.660 -0.000 0.000 0.330 259 W C 0.302 176.809 176.519 -0.019 0.000 1.063 259 W CA -0.985 56.359 57.345 -0.001 0.000 1.222 259 W CB 1.454 30.967 29.460 0.087 0.000 1.349 259 W HN 0.087 nan 8.180 nan 0.000 0.536 260 M N 2.529 122.297 119.600 0.281 0.000 2.530 260 M HA 0.402 4.879 4.480 -0.005 0.000 0.307 260 M C -0.387 176.124 176.300 0.352 0.000 1.161 260 M CA -0.798 54.652 55.300 0.250 0.000 0.903 260 M CB 2.148 34.848 32.600 0.166 0.000 1.711 260 M HN 0.330 nan 8.290 nan 0.000 0.451 261 R N 2.302 122.928 120.500 0.210 0.000 2.254 261 R HA 0.724 5.061 4.340 -0.005 0.000 0.318 261 R C -1.861 174.362 176.300 -0.128 0.000 1.031 261 R CA -0.356 55.719 56.100 -0.042 0.000 0.905 261 R CB 0.772 31.072 30.300 0.001 0.000 1.050 261 R HN 0.620 nan 8.270 nan 0.000 0.456 262 V N 4.164 123.866 119.914 -0.354 0.000 2.823 262 V HA 0.385 4.502 4.120 -0.005 0.000 0.312 262 V C -0.766 174.987 176.094 -0.569 0.000 1.072 262 V CA -0.716 61.335 62.300 -0.416 0.000 0.937 262 V CB 1.941 33.449 31.823 -0.524 0.000 1.013 262 V HN 0.818 nan 8.190 nan 0.000 0.430 263 Q N 2.565 122.150 119.800 -0.359 0.000 2.315 263 Q HA 0.625 4.962 4.340 -0.005 0.000 0.273 263 Q C -1.956 173.964 176.000 -0.133 0.000 1.053 263 Q CA -0.551 55.109 55.803 -0.237 0.000 0.817 263 Q CB 2.661 31.323 28.738 -0.127 0.000 1.326 263 Q HN 0.998 nan 8.270 nan 0.000 0.423 264 D N 0.093 120.468 120.400 -0.042 0.000 2.825 264 D HA 0.141 4.778 4.640 -0.005 0.000 0.327 264 D C 0.588 176.923 176.300 0.058 0.000 1.277 264 D CA 0.183 54.191 54.000 0.013 0.000 0.950 264 D CB 0.170 40.991 40.800 0.034 0.000 1.438 264 D HN 0.506 nan 8.370 nan 0.000 0.526 265 T N -2.423 112.164 114.554 0.055 0.000 2.849 265 T HA -0.186 4.161 4.350 -0.005 0.000 0.270 265 T C 1.699 176.456 174.700 0.095 0.000 1.066 265 T CA 1.989 64.124 62.100 0.059 0.000 1.130 265 T CB -0.792 68.100 68.868 0.042 0.000 0.864 265 T HN 0.515 nan 8.240 nan 0.000 0.481 266 S N 0.692 116.471 115.700 0.131 0.000 2.481 266 S HA 0.452 4.919 4.470 -0.005 0.000 0.231 266 S C 1.264 176.037 174.600 0.288 0.000 0.996 266 S CA 0.353 58.660 58.200 0.177 0.000 0.942 266 S CB -0.661 62.625 63.200 0.143 0.000 0.768 266 S HN 1.350 nan 8.310 nan 0.000 0.520 267 G N -0.667 108.303 108.800 0.282 0.000 2.270 267 G HA2 0.201 4.158 3.960 -0.005 0.000 0.268 267 G HA3 0.201 4.158 3.960 -0.005 0.000 0.268 267 G C -1.072 174.007 174.900 0.299 0.000 1.312 267 G CA -0.417 44.888 45.100 0.341 0.000 1.050 267 G HN 0.392 nan 8.290 nan 0.000 0.474 268 T N 1.243 116.004 114.554 0.345 0.000 2.792 268 T HA 0.755 5.102 4.350 -0.005 0.000 0.280 268 T C -0.728 174.052 174.700 0.134 0.000 0.990 268 T CA 0.256 62.402 62.100 0.077 0.000 0.960 268 T CB 1.028 69.916 68.868 0.033 0.000 0.939 268 T HN 1.172 nan 8.240 nan 0.000 0.439 269 Y N 0.587 120.719 120.300 -0.280 0.000 2.829 269 Y HA 0.809 5.355 4.550 -0.006 0.000 0.322 269 Y C -1.958 173.617 175.900 -0.541 0.000 1.357 269 Y CA -1.862 56.024 58.100 -0.357 0.000 1.081 269 Y CB 0.987 39.123 38.460 -0.540 0.000 1.339 269 Y HN 0.490 nan 8.280 nan 0.000 0.469 270 Y N -0.314 120.175 120.300 0.314 0.000 2.536 270 Y HA 0.528 5.076 4.550 -0.003 0.000 0.347 270 Y C -1.445 174.837 175.900 0.636 0.000 1.000 270 Y CA -1.069 57.271 58.100 0.401 0.000 1.051 270 Y CB 2.335 40.994 38.460 0.333 0.000 1.259 270 Y HN 0.794 nan 8.280 nan 0.000 0.468 271 W N 4.010 125.644 121.300 0.557 0.000 3.132 271 W HA 0.341 4.998 4.660 -0.006 0.000 0.337 271 W C -1.886 174.619 176.519 -0.024 0.000 1.082 271 W CA -0.959 56.524 57.345 0.230 0.000 1.242 271 W CB 0.822 30.339 29.460 0.095 0.000 1.354 271 W HN 0.591 nan 8.180 nan 0.000 0.461 272 H N 7.237 125.762 119.070 -0.908 0.000 2.640 272 H HA 0.221 4.775 4.556 -0.004 0.000 0.297 272 H C 1.108 175.776 175.328 -1.100 0.000 1.073 272 H CA 0.113 55.298 56.048 -1.439 0.000 1.305 272 H CB 1.009 29.633 29.762 -1.898 0.000 1.404 272 H HN 0.695 nan 8.280 nan 0.000 0.459 273 I N 6.444 126.136 120.570 -1.464 0.000 2.151 273 I HA -0.220 3.947 4.170 -0.005 0.000 0.243 273 I C -0.631 175.099 176.117 -0.644 0.000 1.080 273 I CA 0.932 61.540 61.300 -1.153 0.000 1.339 273 I CB -1.057 36.380 38.000 -0.939 0.000 1.039 273 I HN 0.557 nan 8.210 nan 0.000 0.409 274 P HA -0.135 nan 4.420 nan 0.000 0.216 274 P C 1.487 178.668 177.300 -0.198 0.000 1.153 274 P CA 1.815 64.663 63.100 -0.420 0.000 0.848 274 P CB -0.127 31.317 31.700 -0.426 0.000 0.787 275 T N -6.325 108.149 114.554 -0.134 0.000 3.014 275 T HA 0.339 4.686 4.350 -0.005 0.000 0.250 275 T C 1.618 176.347 174.700 0.048 0.000 1.060 275 T CA 0.484 62.602 62.100 0.031 0.000 1.040 275 T CB -0.508 68.443 68.868 0.138 0.000 0.971 275 T HN 0.203 nan 8.240 nan 0.000 0.497 276 G N 1.686 110.524 108.800 0.065 0.000 2.168 276 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.263 276 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.263 276 G C 0.199 175.225 174.900 0.210 0.000 0.977 276 G CA 0.280 45.514 45.100 0.223 0.000 0.659 276 G HN 0.697 nan 8.290 nan 0.000 0.533 277 T N 1.946 116.575 114.554 0.124 0.000 2.829 277 T HA 0.452 4.798 4.350 -0.005 0.000 0.293 277 T C 0.757 175.612 174.700 0.259 0.000 0.970 277 T CA 1.095 63.278 62.100 0.138 0.000 1.168 277 T CB 0.925 69.841 68.868 0.080 0.000 0.911 277 T HN 1.111 nan 8.240 nan 0.000 0.535 278 T N 2.047 116.756 114.554 0.258 0.000 2.861 278 T HA 0.689 5.036 4.350 -0.005 0.000 0.287 278 T C -0.989 173.830 174.700 0.199 0.000 1.003 278 T CA -1.060 61.217 62.100 0.296 0.000 0.977 278 T CB 1.783 70.744 68.868 0.154 0.000 0.996 278 T HN 0.762 nan 8.240 nan 0.000 0.448 279 Q N 1.927 121.887 119.800 0.267 0.000 2.522 279 Q HA 0.331 4.668 4.340 -0.005 0.000 0.285 279 Q C -0.661 175.482 176.000 0.239 0.000 0.982 279 Q CA -1.219 54.688 55.803 0.173 0.000 0.805 279 Q CB 0.648 29.543 28.738 0.262 0.000 1.457 279 Q HN 0.706 nan 8.270 nan 0.000 0.394 280 W N 0.747 122.205 121.300 0.264 0.000 2.418 280 W HA 0.016 4.673 4.660 -0.005 0.000 0.292 280 W C 0.090 176.809 176.519 0.332 0.000 1.213 280 W CA 0.437 57.956 57.345 0.290 0.000 1.283 280 W CB 0.396 29.955 29.460 0.164 0.000 1.119 280 W HN 0.591 nan 8.180 nan 0.000 0.542 281 E N 0.732 121.165 120.200 0.389 0.000 2.313 281 E HA 0.139 4.486 4.350 -0.005 0.000 0.276 281 E C -2.246 174.236 176.600 -0.197 0.000 1.031 281 E CA -2.225 54.255 56.400 0.134 0.000 0.857 281 E CB -0.200 29.526 29.700 0.044 0.000 1.040 281 E HN -0.261 nan 8.360 nan 0.000 0.408 282 P HA 0.028 nan 4.420 nan 0.000 0.265 282 P C -2.340 174.525 177.300 -0.724 0.000 1.193 282 P CA -0.796 61.715 63.100 -0.981 0.000 0.765 282 P CB -0.082 31.298 31.700 -0.533 0.000 0.823 283 P HA 0.359 nan 4.420 nan 0.000 0.277 283 P C -1.360 175.599 177.300 -0.569 0.000 1.240 283 P CA -0.185 62.368 63.100 -0.912 0.000 0.798 283 P CB 2.012 32.627 31.700 -1.809 0.000 0.979 284 G N 0.000 108.558 108.800 -0.404 0.000 5.446 284 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 284 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 284 G CA 0.000 44.880 45.100 -0.367 0.000 0.502 284 G HN 0.000 nan 8.290 nan 0.000 0.925