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 1kyu_1_P DATA FIRST_RESID 628 DATA SEQUENCE SDPFK 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 628 S HA 0.000 nan 4.470 nan 0.000 0.327 628 S C 0.000 174.611 174.600 0.018 0.000 1.055 628 S CA 0.000 58.207 58.200 0.011 0.000 1.107 628 S CB 0.000 63.210 63.200 0.016 0.000 0.593 629 D N 4.016 124.438 120.400 0.036 0.000 2.352 629 D HA 0.336 4.975 4.640 -0.001 0.000 0.245 629 D C -1.365 174.961 176.300 0.043 0.000 1.224 629 D CA -1.753 52.289 54.000 0.069 0.000 0.879 629 D CB 1.637 42.499 40.800 0.103 0.000 1.057 629 D HN 0.261 nan 8.370 nan 0.000 0.491 630 P HA -0.085 nan 4.420 nan 0.000 0.236 630 P C 0.354 177.514 177.300 -0.234 0.000 1.172 630 P CA 0.298 63.309 63.100 -0.149 0.000 0.759 630 P CB -0.101 31.460 31.700 -0.232 0.000 0.843 631 F N 0.075 120.025 119.950 -0.000 0.000 2.660 631 F HA 0.366 4.893 4.527 -0.000 0.000 0.297 631 F C 1.108 176.908 175.800 -0.000 0.000 1.132 631 F CA 0.137 58.137 58.000 -0.000 0.000 1.372 631 F CB 0.054 39.054 39.000 -0.000 0.000 1.003 631 F HN -0.146 nan 8.300 nan 0.000 0.524 632 K N 0.000 120.470 120.400 0.117 0.000 0.000 632 K HA 0.000 4.319 4.320 -0.001 0.000 0.000 632 K CA 0.000 56.334 56.287 0.078 0.000 0.000 632 K CB 0.000 32.550 32.500 0.083 0.000 0.000 632 K HN 0.000 nan 8.250 nan 0.000 0.000