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_D DATA FIRST_RESID 802 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 802 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 802 D C 0.000 176.300 176.300 -0.000 0.000 2.045 802 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 802 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 803 E N -0.271 119.929 120.200 -0.000 0.000 2.433 803 E HA 0.600 4.950 4.350 -0.000 0.000 0.278 803 E C -0.969 175.631 176.600 -0.000 0.000 0.976 803 E CA -1.081 55.319 56.400 -0.000 0.000 0.793 803 E CB 2.918 32.618 29.700 -0.000 0.000 1.311 803 E HN 0.237 8.597 8.360 -0.000 0.000 0.460 804 V N -1.542 118.372 119.914 -0.000 0.000 2.769 804 V HA 0.574 4.694 4.120 -0.000 0.000 0.312 804 V C -0.454 175.640 176.094 -0.000 0.000 1.061 804 V CA -0.865 61.435 62.300 -0.000 0.000 0.931 804 V CB 1.887 33.710 31.823 -0.000 0.000 1.010 804 V HN 0.542 8.732 8.190 -0.000 0.000 0.433 805 D N 0.000 120.400 120.400 -0.000 0.000 6.856 805 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 805 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 805 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 805 D HN 0.000 8.370 8.370 -0.000 0.000 0.683