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 2pxj_1_J DATA FIRST_RESID 6 DATA SEQUENCE TGGVXK 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 6 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 6 T C 0.000 174.700 174.700 -0.000 0.000 1.109 6 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 6 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 7 G N 0.762 109.562 108.800 -0.000 0.000 2.393 7 G HA2 0.871 4.831 3.960 -0.000 0.000 0.264 7 G HA3 0.871 4.831 3.960 -0.000 0.000 0.264 7 G C -0.000 174.900 174.900 -0.000 0.000 1.221 7 G CA 0.485 45.585 45.100 -0.000 0.000 0.912 7 G HN 1.610 9.900 8.290 -0.000 0.000 0.483 8 G N -2.205 106.595 108.800 -0.000 0.000 2.587 8 G HA2 0.496 4.456 3.960 -0.000 0.000 0.212 8 G HA3 0.496 4.456 3.960 -0.000 0.000 0.212 8 G C 0.077 174.977 174.900 -0.000 0.000 1.327 8 G CA 0.877 45.977 45.100 -0.000 0.000 0.898 8 G HN 2.394 10.684 8.290 -0.000 0.000 0.551 11 K N 0.000 120.400 120.400 -0.000 0.000 2.780 11 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 11 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 11 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 11 K HN 0.000 8.250 8.250 -0.000 0.000 0.543