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 1lkl_1_B DATA FIRST_RESID 253 DATA SEQUENCE EEG 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 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 253 E C 0.000 176.600 176.600 -0.000 0.000 1.382 253 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 253 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 254 E N 0.456 120.656 120.200 -0.000 0.000 2.191 254 E HA 0.631 4.981 4.350 -0.000 0.000 0.274 254 E C 0.049 176.649 176.600 -0.000 0.000 0.948 254 E CA -0.635 55.765 56.400 -0.000 0.000 0.802 254 E CB 1.988 31.688 29.700 -0.000 0.000 1.137 254 E HN 0.565 8.925 8.360 -0.000 0.000 0.397 255 G N 0.000 108.800 108.800 -0.000 0.000 5.446 255 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 255 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 255 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 255 G HN 0.000 8.290 8.290 -0.000 0.000 0.925