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 2c1j_1_D DATA FIRST_RESID 7 DATA SEQUENCE ARXXTGGK 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 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 7 A C 0.000 177.584 177.584 -0.000 0.000 1.274 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 12 G N 1.481 110.281 108.800 -0.000 0.000 2.653 12 G HA2 0.345 4.305 3.960 -0.000 0.000 0.212 12 G HA3 0.345 4.305 3.960 -0.000 0.000 0.212 12 G C 0.773 175.673 174.900 -0.000 0.000 1.138 12 G CA 0.688 45.788 45.100 -0.000 0.000 0.782 12 G HN 0.672 8.962 8.290 -0.000 0.000 0.535 13 G N 0.117 108.917 108.800 -0.000 0.000 2.634 13 G HA2 0.418 4.378 3.960 -0.000 0.000 0.255 13 G HA3 0.418 4.378 3.960 -0.000 0.000 0.255 13 G C 0.529 175.429 174.900 -0.000 0.000 1.205 13 G CA -0.149 44.951 45.100 -0.000 0.000 0.884 13 G HN 0.658 8.948 8.290 -0.000 0.000 0.549 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