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 1j4k_1_P DATA FIRST_RESID 826 DATA SEQUENCE EDIXYLD 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 826 E HA 0.000 4.352 4.350 0.004 0.000 0.291 826 E C 0.000 176.601 176.600 0.002 0.000 1.382 826 E CA 0.000 56.404 56.400 0.007 0.000 0.976 826 E CB 0.000 29.708 29.700 0.013 0.000 0.812 827 D N 1.357 121.756 120.400 -0.001 0.000 2.460 827 D HA 0.475 5.102 4.640 -0.022 0.000 0.232 827 D C -0.275 176.017 176.300 -0.013 0.000 1.079 827 D CA -0.120 53.871 54.000 -0.015 0.000 0.864 827 D CB -0.224 40.564 40.800 -0.021 0.000 1.048 827 D HN 0.142 8.513 8.370 0.002 0.000 0.523 831 L N 4.139 125.494 121.223 0.221 0.000 2.476 831 L HA 0.342 4.781 4.340 0.165 0.000 0.269 831 L C -0.751 176.182 176.870 0.106 0.000 0.965 831 L CA 0.122 55.045 54.840 0.139 0.000 0.845 831 L CB 1.272 43.370 42.059 0.065 0.000 1.259 831 L HN 0.208 8.557 8.230 0.198 0.000 0.403 832 D N 0.000 120.456 120.400 0.093 0.000 6.856 832 D HA 0.000 4.664 4.640 0.039 0.000 0.175 832 D CA 0.000 54.029 54.000 0.048 0.000 0.868 832 D CB 0.000 40.819 40.800 0.031 0.000 0.688 832 D HN 0.000 8.439 8.370 0.116 0.000 0.683