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_C 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 2.074 124.894 122.820 -0.000 0.000 2.710 3 A HA -0.284 4.036 4.320 -0.000 0.000 0.302 3 A C 0.624 178.208 177.584 -0.000 0.000 1.285 3 A CA 2.379 54.416 52.037 -0.000 0.000 1.153 3 A CB -0.997 18.003 19.000 -0.000 0.000 0.751 3 A HN 0.694 8.844 8.150 -0.000 0.000 0.476 4 D N -2.751 117.649 120.400 -0.000 0.000 2.969 4 D HA 0.372 5.012 4.640 -0.000 0.000 0.317 4 D C -0.539 175.761 176.300 -0.000 0.000 1.650 4 D CA 0.368 54.368 54.000 -0.000 0.000 0.789 4 D CB -0.752 40.048 40.800 -0.000 0.000 1.277 4 D HN 0.651 9.021 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