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 3ni3_1_J DATA FIRST_RESID 2 DATA SEQUENCE TYFTYXSXXK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.419 174.700 -0.469 0.000 1.109 2 T CA 0.000 61.959 62.100 -0.234 0.000 1.349 2 T CB 0.000 68.811 68.868 -0.096 0.000 0.612 3 Y N 2.571 122.986 120.300 0.192 0.000 2.462 3 Y HA 0.828 5.371 4.550 -0.011 0.000 0.346 3 Y C -0.372 175.701 175.900 0.289 0.000 0.976 3 Y CA -1.215 56.995 58.100 0.184 0.000 1.044 3 Y CB 1.737 40.235 38.460 0.063 0.000 1.230 3 Y HN 0.758 nan 8.280 nan 0.000 0.455 4 F N -1.145 118.922 119.950 0.196 0.000 2.668 4 F HA 0.839 5.360 4.527 -0.010 0.000 0.309 4 F C -1.013 174.889 175.800 0.170 0.000 1.117 4 F CA -1.140 56.951 58.000 0.153 0.000 0.951 4 F CB 1.342 40.415 39.000 0.121 0.000 1.323 4 F HN 0.407 nan 8.300 nan 0.000 0.451 5 T N -0.280 114.407 114.554 0.222 0.000 2.916 5 T HA 0.859 5.198 4.350 -0.018 0.000 0.292 5 T C -1.331 173.552 174.700 0.304 0.000 1.055 5 T CA -0.537 61.617 62.100 0.091 0.000 1.009 5 T CB 2.234 71.096 68.868 -0.011 0.000 1.118 5 T HN 1.431 nan 8.240 nan 0.000 0.497 11 K N 0.000 120.176 120.400 -0.373 0.000 2.780 11 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 11 K CA 0.000 56.089 56.287 -0.330 0.000 0.838 11 K CB 0.000 32.356 32.500 -0.239 0.000 1.064 11 K HN 0.000 nan 8.250 nan 0.000 0.543