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 1id6_3_A DATA FIRST_RESID 1 DATA SEQUENCE SVQARWEAAF DLDLY 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 1 S HA 0.000 4.395 4.470 -0.125 0.000 0.327 1 S C 0.000 174.472 174.600 -0.214 0.000 1.055 1 S CA 0.000 58.117 58.200 -0.138 0.000 1.107 1 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 2 V N 3.466 123.202 119.914 -0.296 0.000 2.295 2 V HA -0.130 3.761 4.120 -0.381 0.000 0.212 2 V C 0.277 175.998 176.094 -0.622 0.000 1.025 2 V CA 1.368 63.391 62.300 -0.462 0.000 1.060 2 V CB 0.191 31.722 31.823 -0.487 0.000 0.674 2 V HN 0.267 8.317 8.190 -0.233 0.000 0.470 3 Q N -3.398 115.701 119.800 -1.169 0.000 2.445 3 Q HA -0.074 3.985 4.340 -0.468 0.000 0.257 3 Q C -0.841 174.706 176.000 -0.754 0.000 0.806 3 Q CA 0.261 55.517 55.803 -0.913 0.000 0.987 3 Q CB 1.829 30.063 28.738 -0.840 0.000 1.248 3 Q HN 0.122 7.542 8.270 -1.416 0.000 0.542 4 A N -0.756 121.252 122.820 -1.353 0.000 6.624 4 A HA -0.362 4.023 4.320 0.107 0.000 0.256 4 A C -1.677 176.005 177.584 0.163 0.000 2.105 4 A CA 1.029 52.894 52.037 -0.286 0.000 0.727 4 A CB -0.482 18.459 19.000 -0.098 0.000 1.026 4 A HN -0.172 6.005 8.150 -3.287 0.000 0.385 5 R N -5.633 115.032 120.500 0.276 0.000 3.358 5 R HA -0.354 4.133 4.340 0.356 0.066 0.248 5 R C -1.072 175.456 176.300 0.381 0.000 0.981 5 R CA 1.134 57.420 56.100 0.310 0.000 0.662 5 R CB -1.825 28.609 30.300 0.223 0.000 1.037 5 R HN 0.217 8.662 8.270 0.291 0.000 0.460 6 W N -2.855 118.484 121.300 0.065 0.000 3.354 6 W HA 0.127 4.808 4.660 0.035 0.000 0.405 6 W C 0.218 176.746 176.519 0.016 0.000 1.179 6 W CA -1.173 56.197 57.345 0.042 0.000 1.350 6 W CB -0.701 28.793 29.460 0.056 0.000 1.440 6 W HN -0.598 8.003 8.180 0.708 0.003 0.643 7 E N 2.507 122.076 120.200 -1.052 0.000 1.937 7 E HA -0.322 3.746 4.350 -0.471 0.000 0.210 7 E C 0.151 176.383 176.600 -0.612 0.000 0.961 7 E CA 1.559 57.443 56.400 -0.859 0.000 0.883 7 E CB 0.000 29.034 29.700 -1.111 0.000 0.819 7 E HN 0.146 7.772 8.360 -1.224 0.000 0.560 8 A N 0.066 122.485 122.820 -0.669 0.000 2.880 8 A HA 0.105 4.280 4.320 -0.242 0.000 0.328 8 A C -1.282 176.220 177.584 -0.138 0.000 1.440 8 A CA -1.292 50.535 52.037 -0.350 0.000 1.068 8 A CB -1.170 17.599 19.000 -0.386 0.000 1.163 8 A HN 0.101 7.635 8.150 -1.027 0.000 0.510 9 A N 3.097 126.001 122.820 0.140 0.000 2.613 9 A HA -0.198 4.652 4.320 0.884 0.000 0.230 9 A C -1.227 176.423 177.584 0.111 0.000 1.051 9 A CA 1.654 53.927 52.037 0.393 0.000 0.754 9 A CB 0.408 19.551 19.000 0.239 0.000 0.979 9 A HN 0.128 8.316 8.150 0.063 0.000 0.510 10 F N 0.157 120.224 119.950 0.195 0.000 2.223 10 F HA 0.069 4.676 4.527 0.134 0.000 0.229 10 F C 0.257 176.068 175.800 0.018 0.000 1.066 10 F CA 1.210 59.268 58.000 0.097 0.000 1.199 10 F CB 0.909 39.928 39.000 0.031 0.000 1.539 10 F HN -0.050 8.418 8.300 0.281 0.000 0.554 11 D N -2.272 118.254 120.400 0.210 0.000 2.454 11 D HA 0.083 4.781 4.640 0.097 0.000 0.214 11 D C 0.390 176.710 176.300 0.032 0.000 1.088 11 D CA 0.727 54.778 54.000 0.085 0.000 0.855 11 D CB 0.565 41.378 40.800 0.021 0.000 1.025 11 D HN -0.270 8.217 8.370 0.195 0.000 0.502 12 L N -1.794 119.439 121.223 0.016 0.000 2.316 12 L HA 0.209 4.549 4.340 -0.000 0.000 0.207 12 L C -0.776 176.109 176.870 0.026 0.000 1.070 12 L CA 0.667 55.508 54.840 0.003 0.000 0.820 12 L CB 0.189 42.231 42.059 -0.028 0.000 0.992 12 L HN -0.709 7.538 8.230 0.029 0.000 0.466 13 D N -3.506 116.928 120.400 0.056 0.000 2.839 13 D HA -0.335 4.372 4.640 0.111 0.000 0.229 13 D C 0.534 176.845 176.300 0.019 0.000 1.170 13 D CA 1.394 55.431 54.000 0.062 0.000 0.698 13 D CB -1.561 39.263 40.800 0.040 0.000 1.067 13 D HN 0.039 8.449 8.370 0.066 0.000 0.422 14 L N -4.355 116.897 121.223 0.049 0.000 2.187 14 L HA -0.259 4.059 4.340 -0.038 0.000 0.213 14 L C -0.125 176.736 176.870 -0.015 0.000 1.100 14 L CA 2.410 57.274 54.840 0.040 0.000 0.765 14 L CB -0.020 42.122 42.059 0.138 0.000 0.904 14 L HN -0.044 8.188 8.230 0.071 0.040 0.437 15 Y N 0.000 120.339 120.300 0.065 0.000 2.660 15 Y HA 0.000 4.577 4.550 0.045 0.000 0.201 15 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 15 Y CB 0.000 38.494 38.460 0.056 0.000 1.050 15 Y HN 0.000 8.452 8.280 0.209 -0.047 0.758