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 1h0i_1_D DATA FIRST_RESID 2 DATA SEQUENCE RADD 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 A N 1.924 124.744 122.820 -0.000 0.000 2.455 3 A HA -0.303 4.017 4.320 -0.000 0.000 0.322 3 A C 0.267 177.851 177.584 -0.000 0.000 1.422 3 A CA 2.423 54.460 52.037 -0.000 0.000 1.217 3 A CB -1.064 17.936 19.000 -0.000 0.000 0.735 3 A HN 0.700 8.850 8.150 -0.000 0.000 0.434 4 D N -3.052 117.348 120.400 -0.000 0.000 2.969 4 D HA 0.443 5.083 4.640 -0.000 0.000 0.317 4 D C -0.457 175.843 176.300 -0.000 0.000 1.650 4 D CA 0.310 54.310 54.000 -0.000 0.000 0.789 4 D CB -0.294 40.506 40.800 -0.000 0.000 1.277 4 D HN 0.629 8.999 8.370 -0.000 0.000 0.463 5 D N 0.000 120.400 120.400 -0.000 0.000 6.856 5 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 5 D HN 0.000 8.370 8.370 -0.000 0.000 0.683