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 1s4j_1_A DATA FIRST_RESID 1 DATA SEQUENCE EESDDDMGFG LFD 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 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 1 E C 0.000 176.598 176.600 -0.004 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 2 E N 3.310 123.518 120.200 0.013 0.000 3.249 2 E HA 0.106 4.462 4.350 0.011 0.000 0.184 2 E C -1.023 175.594 176.600 0.028 0.000 1.163 2 E CA 0.024 56.435 56.400 0.019 0.000 1.353 2 E CB 1.121 30.835 29.700 0.023 0.000 1.466 2 E HN 0.227 8.603 8.360 0.027 0.000 0.502 3 S N -2.913 112.813 115.700 0.042 0.000 3.257 3 S HA -0.359 4.162 4.470 0.038 -0.028 0.300 3 S C 0.345 174.962 174.600 0.029 0.000 1.275 3 S CA 1.448 59.668 58.200 0.034 0.000 1.023 3 S CB -0.939 62.276 63.200 0.024 0.000 1.180 3 S HN 0.057 8.356 8.310 0.060 0.047 0.660 4 D N -2.821 117.599 120.400 0.033 0.000 2.363 4 D HA -0.122 4.532 4.640 0.023 0.000 0.226 4 D C -0.634 175.687 176.300 0.035 0.000 1.020 4 D CA 1.031 55.049 54.000 0.030 0.000 0.892 4 D CB -0.211 40.607 40.800 0.029 0.000 0.900 4 D HN 0.177 8.480 8.370 0.037 0.089 0.531 5 D N -1.219 119.207 120.400 0.043 0.000 3.195 5 D HA 0.053 4.718 4.640 0.041 0.000 0.245 5 D C -0.555 175.763 176.300 0.031 0.000 1.462 5 D CA 1.313 55.342 54.000 0.047 0.000 1.259 5 D CB 2.010 42.859 40.800 0.081 0.000 1.199 5 D HN -0.017 8.275 8.370 0.045 0.105 0.345 6 D N -4.649 115.766 120.400 0.025 0.000 2.119 6 D HA -0.027 4.609 4.640 -0.006 0.000 0.311 6 D C -1.107 175.180 176.300 -0.022 0.000 1.155 6 D CA 0.788 54.783 54.000 -0.009 0.000 1.036 6 D CB 1.061 41.842 40.800 -0.031 0.000 1.855 6 D HN 0.048 8.443 8.370 0.042 0.000 0.523 7 M N -0.771 118.821 119.600 -0.014 0.000 2.970 7 M HA 0.278 4.775 4.480 0.028 0.000 0.284 7 M C 1.322 177.716 176.300 0.158 0.000 1.254 7 M CA -1.195 54.125 55.300 0.034 0.000 0.744 7 M CB 2.593 35.124 32.600 -0.115 0.000 1.758 7 M HN -0.795 7.496 8.290 0.002 0.000 0.428 8 G N -0.107 108.849 108.800 0.261 0.000 2.990 8 G HA2 -0.175 4.009 3.960 0.069 0.000 0.206 8 G HA3 -0.175 3.825 3.960 0.068 0.000 0.206 8 G C -0.775 174.162 174.900 0.062 0.000 1.169 8 G CA 1.074 46.252 45.100 0.130 0.000 0.819 8 G HN 0.305 8.782 8.290 0.313 0.000 0.517 9 F N -1.549 118.262 119.950 -0.232 0.000 2.213 9 F HA 0.050 4.263 4.527 -0.523 0.000 0.297 9 F C 0.296 175.954 175.800 -0.237 0.000 1.094 9 F CA -2.062 55.656 58.000 -0.470 0.000 1.121 9 F CB 1.332 39.825 39.000 -0.846 0.000 1.622 9 F HN -0.756 7.736 8.300 0.552 0.138 0.521 10 G N -1.441 107.388 108.800 0.047 0.000 2.955 10 G HA2 0.082 4.154 3.960 0.186 0.000 0.336 10 G HA3 0.082 4.223 3.960 0.301 0.000 0.336 10 G C -1.459 173.768 174.900 0.544 0.000 1.264 10 G CA -0.765 44.520 45.100 0.309 0.000 1.096 10 G HN 0.112 8.128 8.290 -0.456 0.000 0.486 11 L N -0.423 121.006 121.223 0.344 0.000 3.843 11 L HA -0.428 4.012 4.340 0.167 0.000 0.411 11 L C -0.888 176.149 176.870 0.278 0.000 1.205 11 L CA 0.946 55.930 54.840 0.240 0.000 0.945 11 L CB -2.525 39.617 42.059 0.139 0.000 1.929 11 L HN -0.263 8.338 8.230 0.244 -0.225 0.934 12 F N -1.477 118.502 119.950 0.048 0.000 2.375 12 F HA -0.051 4.493 4.527 0.028 0.000 0.313 12 F C 0.467 176.229 175.800 -0.063 0.000 1.176 12 F CA -1.135 56.870 58.000 0.009 0.000 1.142 12 F CB 1.095 40.116 39.000 0.034 0.000 1.275 12 F HN -0.511 8.150 8.300 0.650 0.028 0.544 13 D N 0.000 120.449 120.400 0.082 0.000 0.000 13 D HA 0.000 4.638 4.640 -0.003 0.000 0.000 13 D CA 0.000 54.001 54.000 0.002 0.000 0.000 13 D CB 0.000 40.790 40.800 -0.016 0.000 0.000 13 D HN 0.000 8.416 8.370 0.076 0.000 0.000