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 1b58_1_B DATA FIRST_RESID 1 DATA SEQUENCE KYK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.471 176.600 -0.214 0.000 0.988 1 K CA 0.000 56.179 56.287 -0.181 0.000 0.838 1 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 2 Y N 1.622 121.922 120.300 -0.000 0.000 2.425 2 Y HA 0.280 4.830 4.550 -0.000 0.000 0.331 2 Y C 0.844 176.744 175.900 -0.000 0.000 1.157 2 Y CA 0.278 58.378 58.100 -0.000 0.000 1.372 2 Y CB 0.986 39.446 38.460 -0.000 0.000 1.253 2 Y HN 0.496 nan 8.280 nan 0.000 0.536 3 K N 0.000 120.491 120.400 0.151 0.000 2.780 3 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 3 K CA 0.000 56.339 56.287 0.086 0.000 0.838 3 K CB 0.000 32.527 32.500 0.044 0.000 1.064 3 K HN 0.000 nan 8.250 nan 0.000 0.543