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 3bev_1_C DATA FIRST_RESID 1 DATA SEQUENCE GHAEEYGAET L 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 H N 0.134 119.218 119.070 0.023 0.000 2.771 2 H HA 0.491 5.047 4.556 0.000 0.000 0.364 2 H C 1.202 176.550 175.328 0.034 0.000 1.133 2 H CA 1.230 57.297 56.048 0.031 0.000 1.423 2 H CB 1.148 30.935 29.762 0.042 0.000 1.425 2 H HN 0.792 nan 8.280 nan 0.000 0.606 3 A N 2.257 125.170 122.820 0.155 0.000 2.477 3 A HA -0.008 4.312 4.320 0.000 0.000 0.246 3 A C 1.546 179.196 177.584 0.110 0.000 1.078 3 A CA -0.221 51.873 52.037 0.095 0.000 0.770 3 A CB 0.052 19.091 19.000 0.066 0.000 1.011 3 A HN 1.008 nan 8.150 nan 0.000 0.494 4 E N 0.686 120.924 120.200 0.064 0.000 2.110 4 E HA -0.167 4.183 4.350 0.000 0.000 0.193 4 E C 0.246 176.837 176.600 -0.015 0.000 0.988 4 E CA 1.093 57.522 56.400 0.049 0.000 0.804 4 E CB 0.135 29.845 29.700 0.016 0.000 0.745 4 E HN 0.702 nan 8.360 nan 0.000 0.458 5 E N 0.430 120.597 120.200 -0.056 0.000 1.775 5 E HA -0.056 4.294 4.350 0.000 0.000 0.266 5 E C 0.107 176.650 176.600 -0.094 0.000 1.191 5 E CA -0.122 56.183 56.400 -0.158 0.000 1.048 5 E CB -0.425 29.210 29.700 -0.109 0.000 1.081 5 E HN 0.341 nan 8.360 nan 0.000 0.434 6 Y N 0.876 121.182 120.300 0.011 0.000 2.497 6 Y HA 0.138 4.688 4.550 -0.000 0.000 0.292 6 Y C 1.854 177.757 175.900 0.006 0.000 1.137 6 Y CA 0.634 58.738 58.100 0.008 0.000 1.285 6 Y CB -0.601 37.853 38.460 -0.009 0.000 0.991 6 Y HN 0.312 nan 8.280 nan 0.000 0.556 7 G N 0.761 109.493 108.800 -0.114 0.000 2.470 7 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 7 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 7 G C 1.702 176.602 174.900 0.001 0.000 1.121 7 G CA 0.623 45.698 45.100 -0.042 0.000 0.766 7 G HN 0.624 nan 8.290 nan 0.000 0.553 8 A N 0.252 123.071 122.820 -0.002 0.000 2.248 8 A HA 0.156 4.476 4.320 0.000 0.000 0.210 8 A C 1.792 179.397 177.584 0.035 0.000 1.174 8 A CA 1.009 53.053 52.037 0.013 0.000 0.750 8 A CB -0.164 18.841 19.000 0.008 0.000 0.780 8 A HN 0.464 nan 8.150 nan 0.000 0.478 9 E N -0.439 119.796 120.200 0.059 0.000 2.463 9 E HA 0.044 4.394 4.350 0.000 0.000 0.193 9 E C -0.381 176.250 176.600 0.051 0.000 1.041 9 E CA -0.207 56.229 56.400 0.061 0.000 0.879 9 E CB 0.277 30.026 29.700 0.082 0.000 0.997 9 E HN 0.334 nan 8.360 nan 0.000 0.478 10 T N 1.965 116.547 114.554 0.045 0.000 2.829 10 T HA 0.136 4.486 4.350 0.000 0.000 0.293 10 T C 0.124 174.839 174.700 0.025 0.000 0.970 10 T CA 0.501 62.622 62.100 0.036 0.000 1.168 10 T CB 0.229 69.115 68.868 0.029 0.000 0.911 10 T HN 0.053 nan 8.240 nan 0.000 0.535 11 L N 0.000 121.237 121.223 0.023 0.000 0.000 11 L HA 0.000 4.340 4.340 0.000 0.000 0.000 11 L CA 0.000 54.850 54.840 0.017 0.000 0.000 11 L CB 0.000 42.069 42.059 0.016 0.000 0.000 11 L HN 0.000 nan 8.230 nan 0.000 0.000