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 1b4z_1_B DATA FIRST_RESID 1 DATA SEQUENCE KDK 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 1 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 D N 1.808 122.208 120.400 -0.000 0.000 2.304 2 D HA 0.203 4.843 4.640 -0.000 0.000 0.250 2 D C -0.704 175.596 176.300 -0.000 0.000 1.107 2 D CA 0.137 54.137 54.000 -0.000 0.000 0.885 2 D CB 1.696 42.496 40.800 -0.000 0.000 1.192 2 D HN 0.354 8.724 8.370 -0.000 0.000 0.436 3 K N 0.000 120.400 120.400 -0.000 0.000 2.780 3 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 3 K HN 0.000 8.250 8.250 -0.000 0.000 0.543