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 1fbv_1_B DATA FIRST_RESID 4 DATA SEQUENCE SDGXTPEPA 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 4 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 4 S C 0.000 174.600 174.600 -0.000 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 5 D N 0.760 121.160 120.400 -0.000 0.000 3.631 5 D HA 0.128 4.768 4.640 -0.000 0.000 0.169 5 D C 0.838 177.138 176.300 -0.000 0.000 1.088 5 D CA 2.721 56.721 54.000 -0.000 0.000 0.808 5 D CB -0.626 40.174 40.800 -0.000 0.000 0.446 5 D HN 1.340 9.710 8.370 -0.000 0.000 0.415 9 P HA 0.413 4.833 4.420 -0.000 0.000 0.272 9 P C -0.427 176.873 177.300 -0.000 0.000 1.230 9 P CA -0.645 62.455 63.100 -0.000 0.000 0.788 9 P CB 0.254 31.954 31.700 -0.000 0.000 0.949 10 E N 2.174 122.374 120.200 -0.000 0.000 2.413 10 E HA 0.052 4.402 4.350 -0.000 0.000 0.263 10 E C -1.688 174.912 176.600 -0.000 0.000 1.015 10 E CA -1.089 55.311 56.400 -0.000 0.000 0.916 10 E CB -0.313 29.387 29.700 -0.000 0.000 0.947 10 E HN 0.409 8.769 8.360 -0.000 0.000 0.440 11 P HA -0.088 4.332 4.420 -0.000 0.000 0.261 11 P C -0.221 177.079 177.300 -0.000 0.000 1.173 11 P CA 0.134 63.234 63.100 -0.000 0.000 0.760 11 P CB 0.423 32.123 31.700 -0.000 0.000 0.783 12 A N 0.000 122.820 122.820 -0.000 0.000 2.254 12 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 12 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 12 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 12 A HN 0.000 8.150 8.150 -0.000 0.000 0.486