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 1epm_1_I DATA FIRST_RESID 2 DATA SEQUENCE LRET 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 2 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2 L C 0.000 176.870 176.870 -0.000 0.000 1.165 2 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 2 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 3 R N 0.970 121.470 120.500 -0.000 0.000 5.352 3 R HA 0.088 4.428 4.340 -0.000 0.000 0.234 3 R C -1.726 174.574 176.300 -0.000 0.000 0.917 3 R CA -0.269 55.831 56.100 -0.000 0.000 1.197 3 R CB -0.050 30.250 30.300 -0.000 0.000 1.331 3 R HN 0.776 9.046 8.270 -0.000 0.000 0.650 4 E N 2.371 122.571 120.200 -0.000 0.000 2.261 4 E HA 0.090 4.440 4.350 -0.000 0.000 0.308 4 E C 0.027 176.627 176.600 -0.000 0.000 1.400 4 E CA 0.238 56.638 56.400 -0.000 0.000 1.542 4 E CB -0.064 29.636 29.700 -0.000 0.000 1.369 4 E HN 0.518 8.878 8.360 -0.000 0.000 0.493 5 T N 0.000 114.554 114.554 -0.000 0.000 3.816 5 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 5 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 5 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 5 T HN 0.000 8.240 8.240 -0.000 0.000 0.658