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 1f1j_1_C DATA FIRST_RESID 702 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 702 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 702 D C 0.000 176.300 176.300 -0.000 0.000 2.045 702 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 702 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 703 E N 0.220 120.420 120.200 -0.000 0.000 2.221 703 E HA 0.631 4.981 4.350 -0.000 0.000 0.268 703 E C -0.462 176.138 176.600 -0.000 0.000 0.933 703 E CA -0.945 55.455 56.400 -0.000 0.000 0.809 703 E CB 2.286 31.986 29.700 -0.000 0.000 1.190 703 E HN 0.296 8.656 8.360 -0.000 0.000 0.406 704 V N -0.218 119.696 119.914 -0.000 0.000 2.966 704 V HA 0.584 4.704 4.120 -0.000 0.000 0.317 704 V C -0.369 175.725 176.094 -0.000 0.000 1.070 704 V CA -0.655 61.645 62.300 -0.000 0.000 1.008 704 V CB 1.776 33.599 31.823 -0.000 0.000 1.070 704 V HN 0.559 8.749 8.190 -0.000 0.000 0.457 705 D N 0.000 120.400 120.400 -0.000 0.000 6.856 705 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 705 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 705 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 705 D HN 0.000 8.370 8.370 -0.000 0.000 0.683