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_B 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 0.000 176.302 176.300 0.004 0.000 2.045 254 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 254 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 255 L N 4.796 126.037 121.223 0.031 0.000 2.698 255 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 255 L C -1.959 174.975 176.870 0.106 0.000 1.154 255 L CA -0.456 54.421 54.840 0.061 0.000 0.964 255 L CB -0.423 41.718 42.059 0.137 0.000 1.272 255 L HN 0.056 nan 8.230 nan 0.000 0.483 256 P HA 0.251 nan 4.420 nan 0.000 0.274 256 P C -0.941 176.508 177.300 0.248 0.000 1.246 256 P CA -0.672 62.531 63.100 0.172 0.000 0.795 256 P CB 0.527 32.336 31.700 0.181 0.000 1.006 257 A N 0.328 123.248 122.820 0.165 0.000 2.511 257 A HA 0.454 4.774 4.320 -0.000 0.000 0.242 257 A C 1.353 179.022 177.584 0.141 0.000 1.069 257 A CA 0.706 52.816 52.037 0.120 0.000 0.763 257 A CB -1.204 17.836 19.000 0.066 0.000 1.001 257 A HN 0.933 nan 8.150 nan 0.000 0.498 258 G N 0.412 109.249 108.800 0.062 0.000 2.213 258 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.226 258 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.226 258 G C -0.142 174.674 174.900 -0.139 0.000 0.992 258 G CA 0.159 45.220 45.100 -0.066 0.000 0.632 258 G HN 0.765 nan 8.290 nan 0.000 0.511 259 W N 0.081 121.438 121.300 0.096 0.000 2.639 259 W HA 0.850 5.509 4.660 -0.001 0.000 0.347 259 W C 0.307 176.868 176.519 0.070 0.000 1.067 259 W CA -0.991 56.447 57.345 0.155 0.000 1.218 259 W CB 1.586 31.168 29.460 0.203 0.000 1.393 259 W HN 0.181 nan 8.180 nan 0.000 0.557 260 M N 2.754 122.572 119.600 0.363 0.000 2.446 260 M HA 0.475 4.955 4.480 -0.000 0.000 0.294 260 M C -1.148 175.243 176.300 0.151 0.000 1.158 260 M CA -0.778 54.596 55.300 0.123 0.000 0.899 260 M CB 2.054 34.570 32.600 -0.141 0.000 1.687 260 M HN 0.475 nan 8.290 nan 0.000 0.455 261 R N 3.743 124.240 120.500 -0.005 0.000 2.338 261 R HA 0.763 5.103 4.340 -0.000 0.000 0.317 261 R C -1.680 174.463 176.300 -0.262 0.000 0.968 261 R CA -0.620 55.337 56.100 -0.238 0.000 0.849 261 R CB 1.330 31.480 30.300 -0.249 0.000 1.128 261 R HN 0.639 nan 8.270 nan 0.000 0.448 262 V N 1.202 120.877 119.914 -0.400 0.000 2.680 262 V HA 0.576 4.695 4.120 -0.000 0.000 0.309 262 V C -1.082 174.821 176.094 -0.318 0.000 1.052 262 V CA -0.850 61.233 62.300 -0.362 0.000 0.908 262 V CB 1.905 33.475 31.823 -0.423 0.000 1.001 262 V HN 0.826 nan 8.190 nan 0.000 0.431 263 Q N 2.502 122.210 119.800 -0.154 0.000 2.323 263 Q HA 0.572 4.911 4.340 -0.000 0.000 0.271 263 Q C -1.467 174.536 176.000 0.005 0.000 1.048 263 Q CA -0.660 55.114 55.803 -0.048 0.000 0.792 263 Q CB 2.614 31.336 28.738 -0.027 0.000 1.280 263 Q HN 0.870 nan 8.270 nan 0.000 0.441 264 D N 0.103 120.545 120.400 0.071 0.000 2.564 264 D HA 0.148 4.788 4.640 -0.000 0.000 0.273 264 D C 0.632 176.979 176.300 0.077 0.000 1.192 264 D CA -0.348 53.703 54.000 0.085 0.000 1.080 264 D CB 0.913 41.792 40.800 0.130 0.000 1.160 264 D HN 0.563 nan 8.370 nan 0.000 0.607 265 T N -2.165 112.430 114.554 0.069 0.000 3.570 265 T HA 0.009 4.358 4.350 -0.000 0.000 0.258 265 T C 0.835 175.587 174.700 0.087 0.000 1.178 265 T CA 0.188 62.330 62.100 0.070 0.000 1.002 265 T CB -0.354 68.543 68.868 0.049 0.000 0.993 265 T HN 0.046 nan 8.240 nan 0.000 0.567 266 S N 0.148 115.929 115.700 0.134 0.000 2.629 266 S HA 0.609 5.078 4.470 -0.000 0.000 0.236 266 S C 1.128 175.867 174.600 0.232 0.000 1.010 266 S CA -0.184 58.113 58.200 0.162 0.000 0.981 266 S CB 0.515 63.831 63.200 0.193 0.000 0.919 266 S HN 1.047 nan 8.310 nan 0.000 0.514 267 G N 0.920 109.852 108.800 0.220 0.000 2.337 267 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.197 267 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.197 267 G C -0.931 174.158 174.900 0.314 0.000 1.238 267 G CA -0.613 44.627 45.100 0.234 0.000 1.119 267 G HN 0.176 nan 8.290 nan 0.000 0.514 268 T N 1.192 115.979 114.554 0.387 0.000 2.841 268 T HA 0.711 5.061 4.350 -0.000 0.000 0.285 268 T C -0.810 174.114 174.700 0.372 0.000 0.991 268 T CA 0.231 62.455 62.100 0.206 0.000 0.966 268 T CB 1.161 70.080 68.868 0.084 0.000 0.962 268 T HN 1.241 nan 8.240 nan 0.000 0.438 269 Y N 0.618 120.902 120.300 -0.027 0.000 2.669 269 Y HA 0.831 5.381 4.550 -0.000 0.000 0.335 269 Y C -1.827 173.907 175.900 -0.276 0.000 1.116 269 Y CA -1.898 56.151 58.100 -0.084 0.000 1.081 269 Y CB 0.953 39.225 38.460 -0.313 0.000 1.297 269 Y HN 0.485 nan 8.280 nan 0.000 0.484 270 Y N 0.832 121.339 120.300 0.346 0.000 2.409 270 Y HA 0.408 4.958 4.550 -0.000 0.000 0.339 270 Y C -0.990 175.274 175.900 0.608 0.000 1.033 270 Y CA -1.025 57.326 58.100 0.419 0.000 1.094 270 Y CB 1.724 40.389 38.460 0.342 0.000 1.210 270 Y HN 0.743 nan 8.280 nan 0.000 0.456 271 W N 5.408 126.988 121.300 0.466 0.000 2.499 271 W HA 0.256 4.916 4.660 0.000 0.000 0.320 271 W C -1.410 175.117 176.519 0.014 0.000 1.010 271 W CA -1.176 56.298 57.345 0.215 0.000 1.267 271 W CB 0.726 30.237 29.460 0.084 0.000 1.316 271 W HN 0.641 nan 8.180 nan 0.000 0.431 272 H N 6.907 125.904 119.070 -0.122 0.000 2.782 272 H HA 0.165 4.721 4.556 -0.000 0.000 0.285 272 H C 1.140 176.397 175.328 -0.119 0.000 1.093 272 H CA 0.229 55.833 56.048 -0.739 0.000 1.410 272 H CB 0.994 30.108 29.762 -1.081 0.000 1.439 272 H HN 0.555 nan 8.280 nan 0.000 0.469 273 I N 6.457 126.773 120.570 -0.424 0.000 2.179 273 I HA -0.166 4.003 4.170 -0.000 0.000 0.242 273 I C -0.602 175.341 176.117 -0.289 0.000 1.088 273 I CA 0.574 61.750 61.300 -0.206 0.000 1.357 273 I CB -1.019 36.824 38.000 -0.262 0.000 1.051 273 I HN 0.562 nan 8.210 nan 0.000 0.409 274 P HA -0.141 nan 4.420 nan 0.000 0.217 274 P C 1.458 178.656 177.300 -0.170 0.000 1.150 274 P CA 1.697 64.590 63.100 -0.344 0.000 0.832 274 P CB -0.151 31.343 31.700 -0.344 0.000 0.787 275 T N -6.249 108.230 114.554 -0.125 0.000 3.037 275 T HA 0.324 4.673 4.350 -0.000 0.000 0.251 275 T C 1.583 176.273 174.700 -0.016 0.000 1.079 275 T CA 0.506 62.623 62.100 0.028 0.000 1.067 275 T CB -0.617 68.347 68.868 0.160 0.000 0.948 275 T HN 0.200 nan 8.240 nan 0.000 0.496 276 G N 2.208 110.988 108.800 -0.033 0.000 2.148 276 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 276 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 276 G C 0.222 174.976 174.900 -0.244 0.000 0.981 276 G CA 0.421 45.450 45.100 -0.119 0.000 0.670 276 G HN 1.179 nan 8.290 nan 0.000 0.528 277 T N -0.403 114.085 114.554 -0.110 0.000 2.869 277 T HA 0.648 4.998 4.350 -0.000 0.000 0.295 277 T C 0.314 174.972 174.700 -0.070 0.000 0.987 277 T CA 0.509 62.553 62.100 -0.093 0.000 1.109 277 T CB 1.916 70.781 68.868 -0.006 0.000 0.932 277 T HN 1.150 nan 8.240 nan 0.000 0.518 278 T N 0.818 115.313 114.554 -0.099 0.000 2.908 278 T HA 0.741 5.090 4.350 -0.000 0.000 0.290 278 T C -0.989 173.692 174.700 -0.032 0.000 1.034 278 T CA -1.033 61.060 62.100 -0.013 0.000 1.010 278 T CB 1.922 70.662 68.868 -0.213 0.000 1.068 278 T HN 1.048 nan 8.240 nan 0.000 0.481 279 Q N 0.740 120.584 119.800 0.073 0.000 2.503 279 Q HA 0.220 4.560 4.340 -0.000 0.000 0.268 279 Q C -0.946 175.140 176.000 0.144 0.000 0.982 279 Q CA -1.107 54.704 55.803 0.013 0.000 0.907 279 Q CB 0.436 29.273 28.738 0.164 0.000 1.467 279 Q HN 0.773 nan 8.270 nan 0.000 0.394 280 W N 1.312 122.763 121.300 0.253 0.000 2.402 280 W HA -0.016 4.643 4.660 -0.001 0.000 0.286 280 W C 1.065 177.773 176.519 0.315 0.000 1.221 280 W CA 0.777 58.296 57.345 0.291 0.000 1.257 280 W CB 0.413 29.968 29.460 0.159 0.000 1.120 280 W HN 0.660 nan 8.180 nan 0.000 0.551 281 E N 2.177 122.601 120.200 0.374 0.000 2.338 281 E HA 0.101 4.451 4.350 -0.000 0.000 0.272 281 E C -2.218 174.223 176.600 -0.265 0.000 1.029 281 E CA -2.484 53.978 56.400 0.103 0.000 0.872 281 E CB 0.916 30.640 29.700 0.040 0.000 1.015 281 E HN -0.251 nan 8.360 nan 0.000 0.417 282 P HA 0.046 nan 4.420 nan 0.000 0.268 282 P C -2.448 174.339 177.300 -0.855 0.000 1.208 282 P CA -0.808 61.466 63.100 -1.375 0.000 0.777 282 P CB -0.193 31.000 31.700 -0.844 0.000 0.875 283 P HA -0.006 nan 4.420 nan 0.000 0.267 283 P C -1.356 175.618 177.300 -0.543 0.000 1.200 283 P CA 0.296 62.795 63.100 -1.001 0.000 0.772 283 P CB 1.015 31.656 31.700 -1.765 0.000 0.855 284 G N 0.000 108.594 108.800 -0.344 0.000 5.446 284 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 284 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 284 G CA 0.000 44.982 45.100 -0.197 0.000 0.502 284 G HN 0.000 nan 8.290 nan 0.000 0.925