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 1htm_1_C DATA FIRST_RESID 11 DATA SEQUENCE ATLCLG 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 11 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 11 A C 0.000 177.584 177.584 -0.000 0.000 1.274 11 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 11 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 12 T N -1.230 113.324 114.554 -0.000 0.000 2.919 12 T HA 0.877 5.227 4.350 -0.000 0.000 0.282 12 T C -0.649 174.051 174.700 -0.000 0.000 1.020 12 T CA -0.385 61.715 62.100 -0.000 0.000 0.994 12 T CB 1.533 70.401 68.868 -0.000 0.000 1.180 12 T HN 2.299 10.539 8.240 -0.000 0.000 0.566 13 L N -0.457 120.766 121.223 -0.000 0.000 3.481 13 L HA 0.511 4.851 4.340 -0.000 0.000 0.267 13 L C -2.015 174.855 176.870 -0.000 0.000 0.972 13 L CA -0.587 54.253 54.840 -0.000 0.000 1.150 13 L CB 0.512 42.571 42.059 -0.000 0.000 1.902 13 L HN 1.045 9.275 8.230 -0.000 0.000 0.561 14 C N 5.913 125.213 119.300 -0.000 0.000 2.322 14 C HA 0.728 5.188 4.460 -0.000 0.000 0.324 14 C C 0.885 175.875 174.990 -0.000 0.000 1.249 14 C CA -0.726 58.292 59.018 -0.000 0.000 1.453 14 C CB -0.030 27.710 27.740 -0.000 0.000 2.145 14 C HN 0.872 9.102 8.230 -0.000 0.000 0.466 15 L N 2.918 124.141 121.223 -0.000 0.000 2.664 15 L HA 0.907 5.247 4.340 -0.000 0.000 0.166 15 L C 0.928 177.798 176.870 -0.000 0.000 1.824 15 L CA -0.438 54.402 54.840 -0.000 0.000 3.021 15 L CB -0.544 41.515 42.059 -0.000 0.000 2.992 15 L HN 0.639 8.869 8.230 -0.000 0.000 0.755 16 G N 0.000 108.800 108.800 -0.000 0.000 5.446 16 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 16 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 16 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 16 G HN 0.000 8.290 8.290 -0.000 0.000 0.925