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 2c2k_1_I DATA FIRST_RESID 902 DATA SEQUENCE DEV 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 902 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 902 D C 0.000 176.300 176.300 -0.000 0.000 2.045 902 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 902 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 903 E N 0.101 120.301 120.200 -0.000 0.000 2.369 903 E HA 0.649 4.999 4.350 -0.000 0.000 0.270 903 E C -0.227 176.373 176.600 -0.000 0.000 0.909 903 E CA -1.099 55.300 56.400 -0.000 0.000 0.775 903 E CB 2.840 32.540 29.700 -0.000 0.000 1.270 903 E HN 0.255 8.615 8.360 -0.000 0.000 0.445 904 V N 0.000 119.914 119.914 -0.000 0.000 2.409 904 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 904 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 904 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 904 V HN 0.000 8.190 8.190 -0.000 0.000 0.556