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 1ljz_1_B DATA FIRST_RESID 180 DATA SEQUENCE EERGWKHWVY YTCCPDTPYL DITEE 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 180 E HA 0.000 4.311 4.350 -0.064 0.000 0.291 180 E C 0.000 176.545 176.600 -0.091 0.000 1.382 180 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 180 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 181 E N -0.658 119.485 120.200 -0.095 0.000 3.105 181 E HA 0.204 4.452 4.350 -0.171 0.000 0.198 181 E C -0.540 175.974 176.600 -0.142 0.000 0.976 181 E CA -0.652 55.669 56.400 -0.132 0.000 1.219 181 E CB 0.215 29.852 29.700 -0.105 0.000 1.081 181 E HN -0.196 8.119 8.360 -0.076 0.000 0.464 182 R N 0.917 121.343 120.500 -0.124 0.000 3.641 182 R HA -0.062 4.228 4.340 -0.082 0.000 0.189 182 R C -0.482 175.722 176.300 -0.160 0.000 1.706 182 R CA -0.247 55.789 56.100 -0.107 0.000 1.311 182 R CB -1.718 28.537 30.300 -0.075 0.000 1.330 182 R HN 0.158 8.362 8.270 -0.111 0.000 0.727 183 G N 0.940 109.608 108.800 -0.222 0.000 3.354 183 G HA2 0.306 4.099 3.960 -0.278 0.000 0.174 183 G HA3 0.306 3.869 3.960 -0.661 0.000 0.174 183 G C -1.499 173.283 174.900 -0.196 0.000 1.140 183 G CA -0.155 44.725 45.100 -0.367 0.000 0.897 183 G HN 0.099 8.230 8.290 -0.187 0.047 0.685 184 W N -0.539 120.766 121.300 0.010 0.000 3.399 184 W HA 0.530 5.207 4.660 0.029 0.000 0.413 184 W C -1.024 175.518 176.519 0.037 0.000 1.376 184 W CA -0.726 56.636 57.345 0.027 0.000 1.076 184 W CB 0.850 30.328 29.460 0.030 0.000 2.141 184 W HN -0.199 7.209 8.180 -1.287 0.000 0.660 185 K N 1.197 122.044 120.400 0.745 0.000 2.507 185 K HA 0.136 4.820 4.320 0.606 0.000 0.251 185 K C -2.021 174.802 176.600 0.373 0.000 0.943 185 K CA -0.301 56.306 56.287 0.533 0.000 0.794 185 K CB 2.516 35.196 32.500 0.299 0.000 1.188 185 K HN -0.200 8.411 8.250 0.602 0.000 0.428 186 H N 5.402 124.574 119.070 0.172 0.000 2.894 186 H HA 0.297 4.854 4.556 0.002 0.000 0.367 186 H C -2.319 173.012 175.328 0.004 0.000 1.144 186 H CA 0.035 56.065 56.048 -0.030 0.000 1.180 186 H CB 3.799 33.347 29.762 -0.356 0.000 1.758 186 H HN -0.011 8.522 8.280 0.421 0.000 0.541 187 W N 1.416 122.470 121.300 -0.411 0.000 2.950 187 W HA 0.101 4.649 4.660 -0.187 0.000 0.340 187 W C -1.451 174.887 176.519 -0.303 0.000 1.139 187 W CA -0.724 56.460 57.345 -0.268 0.000 1.188 187 W CB 3.280 32.651 29.460 -0.149 0.000 1.426 187 W HN 0.158 8.040 8.180 -0.497 0.000 0.531 188 V N 3.736 123.809 119.914 0.264 0.000 2.380 188 V HA 0.253 4.490 4.120 0.196 0.000 0.268 188 V C -2.127 173.980 176.094 0.021 0.000 1.008 188 V CA -0.548 61.836 62.300 0.141 0.000 0.823 188 V CB 0.593 32.444 31.823 0.048 0.000 1.053 188 V HN 0.441 8.847 8.190 0.360 0.000 0.446 189 Y N 5.153 125.538 120.300 0.142 0.000 2.341 189 Y HA 0.100 4.580 4.550 -0.117 0.000 0.340 189 Y C -0.910 175.085 175.900 0.157 0.000 0.997 189 Y CA 0.103 58.182 58.100 -0.034 0.000 1.149 189 Y CB 1.262 39.585 38.460 -0.228 0.000 1.171 189 Y HN -0.005 8.458 8.280 0.305 0.000 0.494 190 Y N 5.390 125.662 120.300 -0.047 0.000 2.335 190 Y HA 0.211 4.737 4.550 -0.039 0.000 0.338 190 Y C 0.090 175.953 175.900 -0.062 0.000 0.977 190 Y CA -3.095 54.949 58.100 -0.093 0.000 1.114 190 Y CB 1.138 39.472 38.460 -0.210 0.000 1.182 190 Y HN 0.336 8.572 8.280 -0.073 0.000 0.463 191 T N 1.565 116.180 114.554 0.102 0.000 2.853 191 T HA -0.124 4.237 4.350 0.018 0.000 0.298 191 T C -0.068 174.657 174.700 0.042 0.000 0.978 191 T CA 1.152 63.273 62.100 0.035 0.000 1.152 191 T CB 0.087 68.954 68.868 -0.001 0.000 0.914 191 T HN 0.371 8.662 8.240 0.084 0.000 0.539 192 C N 6.329 125.649 119.300 0.034 0.000 6.063 192 C HA -0.080 4.398 4.460 0.029 0.000 0.220 192 C C -1.263 173.752 174.990 0.042 0.000 0.506 192 C CA 0.326 59.369 59.018 0.041 0.000 2.354 192 C CB 0.023 27.804 27.740 0.069 0.000 1.374 192 C HN 0.589 8.831 8.230 0.020 0.000 0.308 193 C N 3.471 122.800 119.300 0.048 0.000 2.654 193 C HA 0.474 4.963 4.460 0.048 0.000 0.315 193 C C -1.513 173.509 174.990 0.053 0.000 1.054 193 C CA -2.765 56.286 59.018 0.055 0.000 1.419 193 C CB -0.863 26.926 27.740 0.081 0.000 1.889 193 C HN 0.184 8.442 8.230 0.048 0.000 0.447 194 P HA -0.196 4.238 4.420 0.024 0.000 0.220 194 P C -0.985 176.357 177.300 0.070 0.000 1.144 194 P CA 2.172 65.294 63.100 0.037 0.000 0.800 194 P CB 0.121 31.832 31.700 0.017 0.000 0.772 195 D N -3.500 116.945 120.400 0.075 0.000 2.538 195 D HA 0.156 4.854 4.640 0.097 0.000 0.231 195 D C -0.706 175.659 176.300 0.109 0.000 1.229 195 D CA 0.462 54.514 54.000 0.088 0.000 0.828 195 D CB 0.126 40.966 40.800 0.067 0.000 1.035 195 D HN -0.122 8.237 8.370 0.067 0.051 0.495 196 T N -1.320 113.308 114.554 0.124 0.000 3.866 196 T HA 0.357 4.815 4.350 0.180 0.000 0.241 196 T C -2.608 172.180 174.700 0.147 0.000 1.017 196 T CA -2.719 59.486 62.100 0.174 0.000 1.300 196 T CB 0.306 69.295 68.868 0.202 0.000 0.968 196 T HN -0.342 7.810 8.240 0.109 0.153 0.595 197 P HA 0.069 4.368 4.420 -0.201 0.000 0.284 197 P C -1.312 176.068 177.300 0.134 0.000 1.253 197 P CA -0.649 62.478 63.100 0.046 0.000 0.800 197 P CB 0.860 32.729 31.700 0.281 0.000 0.961 198 Y N 1.763 121.961 120.300 -0.169 0.000 2.353 198 Y HA 0.110 4.517 4.550 -0.238 0.000 0.340 198 Y C -1.214 174.443 175.900 -0.405 0.000 0.972 198 Y CA -2.904 55.026 58.100 -0.283 0.000 1.157 198 Y CB -0.217 38.016 38.460 -0.378 0.000 1.157 198 Y HN -0.228 7.711 8.280 -0.567 0.000 0.495 199 L N 2.440 123.386 121.223 -0.463 0.000 2.416 199 L HA 0.493 4.012 4.340 -1.368 0.000 0.263 199 L C -0.371 176.255 176.870 -0.407 0.000 1.065 199 L CA -1.448 52.835 54.840 -0.928 0.000 0.798 199 L CB 1.386 42.747 42.059 -1.164 0.000 1.267 199 L HN 0.247 8.294 8.230 -0.305 0.000 0.467 200 D N 1.295 121.488 120.400 -0.345 0.000 2.479 200 D HA 0.175 4.823 4.640 0.014 0.000 0.246 200 D C -2.312 174.110 176.300 0.203 0.000 1.336 200 D CA -0.642 53.366 54.000 0.012 0.000 0.967 200 D CB 2.558 43.490 40.800 0.221 0.000 1.275 200 D HN -0.069 7.941 8.370 -0.600 0.000 0.577 201 I N 1.848 122.517 120.570 0.165 0.000 2.827 201 I HA 0.299 4.650 4.170 0.303 0.000 0.298 201 I C -2.245 173.837 176.117 -0.059 0.000 1.235 201 I CA -1.540 59.821 61.300 0.101 0.000 1.021 201 I CB 3.243 41.210 38.000 -0.055 0.000 1.259 201 I HN -0.034 8.216 8.210 0.067 0.000 0.427 202 T N 6.225 120.561 114.554 -0.364 0.000 2.817 202 T HA -0.093 4.163 4.350 -0.157 0.000 0.295 202 T C 0.269 174.856 174.700 -0.189 0.000 0.958 202 T CA 0.246 62.162 62.100 -0.307 0.000 1.157 202 T CB 0.626 69.180 68.868 -0.523 0.000 0.898 202 T HN 0.339 8.160 8.240 -0.699 0.000 0.536 203 E N 8.501 128.633 120.200 -0.113 0.000 1.998 203 E HA -0.196 4.101 4.350 -0.089 0.000 0.195 203 E C 0.061 176.607 176.600 -0.091 0.000 0.994 203 E CA 2.849 59.196 56.400 -0.088 0.000 0.835 203 E CB 0.329 29.993 29.700 -0.060 0.000 0.786 203 E HN 0.445 8.755 8.360 -0.084 0.000 0.467 204 E N 0.000 120.153 120.200 -0.078 0.000 0.000 204 E HA 0.000 4.311 4.350 -0.065 0.000 0.000 204 E CA 0.000 56.357 56.400 -0.071 0.000 0.000 204 E CB 0.000 29.668 29.700 -0.053 0.000 0.000 204 E HN 0.000 8.319 8.360 -0.068 0.000 0.000