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 1ekb_1_C DATA FIRST_RESID 303 DATA SEQUENCE DDDK 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 303 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 303 D C 0.000 176.300 176.300 -0.000 0.000 2.045 303 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 303 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 304 D N 0.598 120.998 120.400 -0.000 0.000 2.354 304 D HA 0.081 4.721 4.640 -0.000 0.000 0.209 304 D C -0.372 175.928 176.300 -0.000 0.000 1.015 304 D CA 0.321 54.321 54.000 -0.000 0.000 0.867 304 D CB 0.078 40.877 40.800 -0.000 0.000 0.933 304 D HN 0.236 8.606 8.370 -0.000 0.000 0.520 305 D N 1.766 122.166 120.400 -0.000 0.000 2.472 305 D HA 0.039 4.679 4.640 -0.000 0.000 0.237 305 D C 0.683 176.983 176.300 -0.000 0.000 1.141 305 D CA 0.782 54.782 54.000 -0.000 0.000 0.875 305 D CB 1.357 42.157 40.800 -0.000 0.000 1.192 305 D HN 0.019 8.389 8.370 -0.000 0.000 0.450 306 K N 0.000 120.400 120.400 -0.000 0.000 2.780 306 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 306 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 306 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 306 K HN 0.000 8.250 8.250 -0.000 0.000 0.543