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 3l8l_1_B DATA FIRST_RESID 1 DATA SEQUENCE VGAXAXVXWX WXWXW 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.120 176.094 0.043 0.000 1.182 1 V CA 0.000 62.324 62.300 0.039 0.000 1.235 1 V CB 0.000 31.846 31.823 0.039 0.000 1.184 2 G N 2.612 111.445 108.800 0.054 0.000 2.334 2 G HA2 0.693 4.653 3.960 0.000 0.000 0.249 2 G HA3 0.693 4.653 3.960 0.000 0.000 0.249 2 G C -0.459 174.478 174.900 0.061 0.000 1.327 2 G CA 0.400 45.532 45.100 0.053 0.000 0.979 2 G HN 1.744 nan 8.290 nan 0.000 0.471 15 W N 0.000 121.308 121.300 0.013 0.000 0.000 15 W HA 0.000 4.660 4.660 0.000 0.000 0.000 15 W CA 0.000 57.347 57.345 0.004 0.000 0.000 15 W CB 0.000 29.451 29.460 -0.015 0.000 0.000 15 W HN 0.000 nan 8.180 nan 0.000 0.000