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 1f9e_1_S DATA FIRST_RESID 4301 DATA SEQUENCE DEVD 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 4301 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4301 D C 0.000 176.300 176.300 -0.000 0.000 2.045 4301 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4301 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 4302 E N 0.513 120.713 120.200 -0.000 0.000 2.356 4302 E HA 0.610 4.960 4.350 -0.000 0.000 0.275 4302 E C -1.210 175.390 176.600 -0.000 0.000 0.904 4302 E CA -1.292 55.108 56.400 -0.000 0.000 0.757 4302 E CB 2.758 32.458 29.700 -0.000 0.000 1.232 4302 E HN 0.490 8.850 8.360 -0.000 0.000 0.442 4303 V N 0.139 120.052 119.914 -0.000 0.000 2.409 4303 V HA 0.564 4.684 4.120 -0.000 0.000 0.291 4303 V C -0.218 175.876 176.094 -0.000 0.000 1.020 4303 V CA -0.779 61.521 62.300 -0.000 0.000 0.848 4303 V CB 1.399 33.221 31.823 -0.000 0.000 0.990 4303 V HN 0.560 8.750 8.190 -0.000 0.000 0.430 4304 D N 0.000 120.400 120.400 -0.000 0.000 6.856 4304 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 4304 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 4304 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 4304 D HN 0.000 8.370 8.370 -0.000 0.000 0.683