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_A DATA FIRST_RESID 12 DATA SEQUENCE TLCLG 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 12 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 12 T C 0.000 174.700 174.700 -0.000 0.000 1.109 12 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 12 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 13 L N 5.311 126.534 121.223 -0.000 0.000 2.356 13 L HA 0.883 5.223 4.340 -0.000 0.000 0.277 13 L C -1.188 175.682 176.870 -0.000 0.000 0.996 13 L CA -0.463 54.377 54.840 -0.000 0.000 0.822 13 L CB 1.010 43.069 42.059 -0.000 0.000 1.256 13 L HN 0.807 9.037 8.230 -0.000 0.000 0.413 14 C N 5.845 125.145 119.300 -0.000 0.000 2.369 14 C HA 0.654 5.114 4.460 -0.000 0.000 0.322 14 C C 0.600 175.590 174.990 -0.000 0.000 1.258 14 C CA -0.955 58.063 59.018 -0.000 0.000 1.487 14 C CB 0.499 28.239 27.740 -0.000 0.000 2.165 14 C HN 0.853 9.083 8.230 -0.000 0.000 0.483 15 L N 2.024 123.247 121.223 -0.000 0.000 2.970 15 L HA 0.850 5.190 4.340 -0.000 0.000 0.214 15 L C 0.976 177.846 176.870 -0.000 0.000 1.317 15 L CA -0.437 54.403 54.840 -0.000 0.000 1.187 15 L CB 0.167 42.226 42.059 -0.000 0.000 2.155 15 L HN 0.770 9.000 8.230 -0.000 0.000 0.554 16 G N 0.000 108.800 108.800 -0.000 0.000 0.000 16 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 16 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 16 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 16 G HN 0.000 8.290 8.290 -0.000 0.000 0.000