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 3q33_1_D DATA FIRST_RESID 11 DATA SEQUENCE TGGK 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 11 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 11 T C 0.000 174.700 174.700 -0.000 0.000 1.109 11 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 11 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 12 G N 1.367 110.167 108.800 -0.000 0.000 2.464 12 G HA2 0.363 4.323 3.960 -0.000 0.000 0.214 12 G HA3 0.363 4.323 3.960 -0.000 0.000 0.214 12 G C 1.277 176.177 174.900 -0.000 0.000 1.218 12 G CA 0.749 45.849 45.100 -0.000 0.000 0.794 12 G HN 1.795 10.085 8.290 -0.000 0.000 0.542 13 G N -1.035 107.765 108.800 -0.000 0.000 2.356 13 G HA2 0.166 4.126 3.960 -0.000 0.000 0.233 13 G HA3 0.166 4.126 3.960 -0.000 0.000 0.233 13 G C 0.013 174.913 174.900 -0.000 0.000 1.105 13 G CA 0.805 45.905 45.100 -0.000 0.000 0.861 13 G HN 1.191 9.481 8.290 -0.000 0.000 0.493 14 K N 0.000 120.400 120.400 -0.000 0.000 2.780 14 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 14 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 14 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 14 K HN 0.000 8.250 8.250 -0.000 0.000 0.543