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 1oeg_1_A DATA FIRST_RESID 267 DATA SEQUENCE PLVEDMQRQW AGLVEKVQAA VGT 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 267 P HA 0.000 4.413 4.420 -0.012 0.000 0.216 267 P C 0.000 177.287 177.300 -0.022 0.000 1.155 267 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 267 P CB 0.000 31.695 31.700 -0.008 0.000 0.726 268 L N 1.373 122.578 121.223 -0.030 0.000 2.162 268 L HA 0.028 4.338 4.340 -0.051 0.000 0.205 268 L C 0.606 177.443 176.870 -0.054 0.000 1.086 268 L CA 1.990 56.802 54.840 -0.046 0.000 0.778 268 L CB -0.053 41.977 42.059 -0.049 0.000 0.928 268 L HN 0.024 8.239 8.230 -0.025 0.000 0.446 269 V N -0.362 119.529 119.914 -0.039 0.000 2.446 269 V HA -0.161 3.928 4.120 -0.052 0.000 0.244 269 V C 0.735 176.819 176.094 -0.017 0.000 1.039 269 V CA 2.286 64.566 62.300 -0.034 0.000 1.045 269 V CB -0.283 31.527 31.823 -0.022 0.000 0.681 269 V HN -0.285 7.887 8.190 -0.030 0.000 0.459 270 E N -2.235 117.960 120.200 -0.009 0.000 2.150 270 E HA -0.298 4.059 4.350 0.011 0.000 0.193 270 E C 1.077 177.684 176.600 0.012 0.000 0.985 270 E CA 2.821 59.224 56.400 0.004 0.000 0.814 270 E CB -0.397 29.305 29.700 0.003 0.000 0.752 270 E HN 0.153 8.505 8.360 -0.013 0.000 0.466 271 D N -1.153 119.248 120.400 0.001 0.000 2.149 271 D HA -0.148 4.506 4.640 0.023 0.000 0.201 271 D C 1.043 177.359 176.300 0.027 0.000 0.972 271 D CA 2.439 56.446 54.000 0.010 0.000 0.835 271 D CB 0.486 41.283 40.800 -0.006 0.000 0.966 271 D HN -0.644 7.700 8.370 -0.012 0.018 0.476 272 M N -3.154 116.440 119.600 -0.010 0.000 2.626 272 M HA 0.178 4.698 4.480 0.067 0.000 0.262 272 M C -0.597 175.747 176.300 0.074 0.000 1.256 272 M CA -0.749 54.536 55.300 -0.024 0.000 0.981 272 M CB -0.398 32.054 32.600 -0.246 0.000 1.492 272 M HN -0.816 7.365 8.290 -0.033 0.089 0.474 273 Q N -1.235 118.620 119.800 0.092 0.000 2.106 273 Q HA 0.139 4.570 4.340 0.152 0.000 0.273 273 Q C -0.782 175.275 176.000 0.096 0.000 0.853 273 Q CA -0.271 55.594 55.803 0.103 0.000 1.118 273 Q CB 1.170 29.941 28.738 0.055 0.000 1.240 273 Q HN -0.622 7.580 8.270 0.070 0.110 0.445 274 R N -2.634 117.936 120.500 0.116 0.000 4.485 274 R HA 0.149 4.529 4.340 0.066 0.000 0.062 274 R C 0.488 176.841 176.300 0.088 0.000 0.733 274 R CA 0.991 57.140 56.100 0.081 0.000 1.826 274 R CB 0.052 30.386 30.300 0.057 0.000 1.459 274 R HN -0.240 8.068 8.270 0.167 0.061 0.422 275 Q N 0.847 120.711 119.800 0.107 0.000 2.119 275 Q HA -0.225 4.154 4.340 0.065 0.000 0.201 275 Q C 1.737 177.827 176.000 0.149 0.000 0.972 275 Q CA 2.994 58.860 55.803 0.106 0.000 0.847 275 Q CB 0.268 29.069 28.738 0.105 0.000 0.903 275 Q HN 0.049 8.381 8.270 0.103 0.000 0.433 276 W N 0.015 121.315 121.300 -0.000 0.000 2.476 276 W HA -0.348 4.312 4.660 -0.000 0.000 0.281 276 W C 0.275 176.794 176.519 -0.000 0.000 1.230 276 W CA 2.804 60.149 57.345 -0.000 0.000 1.287 276 W CB 0.040 29.500 29.460 -0.000 0.000 1.108 276 W HN -0.202 8.148 8.180 0.312 0.017 0.567 277 A N -1.535 121.343 122.820 0.098 0.000 2.015 277 A HA -0.243 4.035 4.320 -0.069 0.000 0.219 277 A C 1.634 179.167 177.584 -0.084 0.000 1.163 277 A CA 2.204 54.235 52.037 -0.010 0.000 0.646 277 A CB -0.596 18.443 19.000 0.066 0.000 0.806 277 A HN 0.081 8.257 8.150 0.211 0.100 0.448 278 G N -1.009 107.754 108.800 -0.061 0.000 2.404 278 G HA2 -0.300 3.627 3.960 -0.056 0.000 0.215 278 G HA3 -0.300 3.634 3.960 -0.044 0.000 0.215 278 G C 1.035 175.856 174.900 -0.131 0.000 1.174 278 G CA 1.725 46.782 45.100 -0.071 0.000 0.780 278 G HN -0.593 7.586 8.290 -0.007 0.106 0.537 279 L N 0.912 122.016 121.223 -0.199 0.000 2.046 279 L HA -0.328 3.912 4.340 -0.168 0.000 0.208 279 L C 2.166 178.851 176.870 -0.309 0.000 1.077 279 L CA 2.925 57.612 54.840 -0.255 0.000 0.747 279 L CB 0.168 42.028 42.059 -0.332 0.000 0.896 279 L HN -0.781 7.341 8.230 -0.180 0.000 0.432 280 V N -1.568 118.094 119.914 -0.420 0.000 2.488 280 V HA -0.446 3.468 4.120 -0.344 0.000 0.246 280 V C 1.988 177.965 176.094 -0.195 0.000 1.046 280 V CA 4.316 66.400 62.300 -0.360 0.000 1.053 280 V CB -0.072 31.481 31.823 -0.450 0.000 0.679 280 V HN -0.591 7.285 8.190 -0.503 0.011 0.458 281 E N -0.003 120.103 120.200 -0.156 0.000 2.110 281 E HA -0.298 4.006 4.350 -0.078 0.000 0.193 281 E C 2.269 178.821 176.600 -0.080 0.000 0.988 281 E CA 2.632 58.976 56.400 -0.093 0.000 0.804 281 E CB -0.662 28.997 29.700 -0.069 0.000 0.745 281 E HN -0.551 7.700 8.360 -0.183 0.000 0.458 282 K N -0.384 119.961 120.400 -0.092 0.000 2.062 282 K HA -0.168 4.119 4.320 -0.056 0.000 0.205 282 K C 2.128 178.686 176.600 -0.071 0.000 1.051 282 K CA 3.158 59.402 56.287 -0.072 0.000 0.941 282 K CB -0.056 32.401 32.500 -0.072 0.000 0.719 282 K HN -0.599 7.567 8.250 -0.115 0.014 0.440 283 V N -0.641 119.217 119.914 -0.092 0.000 2.667 283 V HA -0.324 3.757 4.120 -0.066 0.000 0.252 283 V C 2.094 178.150 176.094 -0.063 0.000 1.065 283 V CA 2.626 64.878 62.300 -0.081 0.000 1.083 283 V CB -0.325 31.433 31.823 -0.107 0.000 0.692 283 V HN -0.653 7.380 8.190 -0.122 0.083 0.468 284 Q N -0.108 119.654 119.800 -0.064 0.000 2.096 284 Q HA -0.236 4.080 4.340 -0.040 0.000 0.197 284 Q C 1.804 177.782 176.000 -0.036 0.000 0.964 284 Q CA 2.748 58.523 55.803 -0.046 0.000 0.838 284 Q CB 0.069 28.780 28.738 -0.045 0.000 0.906 284 Q HN -0.438 7.765 8.270 -0.081 0.019 0.444 285 A N -0.930 121.868 122.820 -0.038 0.000 1.927 285 A HA -0.274 4.031 4.320 -0.025 0.000 0.220 285 A C 1.125 178.694 177.584 -0.026 0.000 1.185 285 A CA 2.034 54.054 52.037 -0.029 0.000 0.639 285 A CB -0.315 18.666 19.000 -0.031 0.000 0.820 285 A HN -0.405 7.717 8.150 -0.046 0.000 0.451 286 A N -4.009 118.794 122.820 -0.029 0.000 1.930 286 A HA -0.061 4.247 4.320 -0.021 0.000 0.215 286 A C 0.770 178.341 177.584 -0.022 0.000 1.176 286 A CA 0.639 52.662 52.037 -0.024 0.000 0.632 286 A CB 0.657 19.641 19.000 -0.027 0.000 0.819 286 A HN -0.469 7.662 8.150 -0.035 -0.002 0.445 287 V N -2.741 117.158 119.914 -0.025 0.000 4.253 287 V HA -0.415 3.750 4.120 -0.024 -0.060 0.233 287 V C -0.636 175.447 176.094 -0.018 0.000 0.511 287 V CA 1.264 63.552 62.300 -0.021 0.000 0.872 287 V CB -2.015 29.798 31.823 -0.017 0.000 0.899 287 V HN -0.443 7.629 8.190 -0.031 0.099 1.196 288 G N -0.938 107.850 108.800 -0.019 0.000 2.938 288 G HA2 0.069 4.021 3.960 -0.013 0.000 0.144 288 G HA3 0.069 4.020 3.960 -0.014 0.000 0.144 288 G C -1.071 173.819 174.900 -0.017 0.000 1.366 288 G CA 0.466 45.557 45.100 -0.016 0.000 0.852 288 G HN -0.084 8.183 8.290 -0.024 0.008 0.638 289 T N 0.000 114.543 114.554 -0.019 0.000 3.816 289 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 289 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 289 T CB 0.000 68.859 68.868 -0.015 0.000 0.612 289 T HN 0.000 8.229 8.240 -0.019 0.000 0.658