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 1hhz_1_C DATA FIRST_RESID 31 DATA SEQUENCE EKAA 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 31 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 31 E C 0.000 176.600 176.600 -0.000 0.000 1.382 31 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 31 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 32 K N 1.070 121.470 120.400 -0.000 0.000 2.154 32 K HA 0.954 5.274 4.320 -0.000 0.000 0.264 32 K C 0.574 177.174 176.600 -0.000 0.000 1.008 32 K CA 0.273 56.560 56.287 -0.000 0.000 0.937 32 K CB 1.520 34.020 32.500 -0.000 0.000 1.002 32 K HN 1.181 9.431 8.250 -0.000 0.000 0.469 33 A N -0.401 122.419 122.820 -0.000 0.000 2.298 33 A HA 0.495 4.815 4.320 -0.000 0.000 0.282 33 A C -1.563 176.021 177.584 -0.000 0.000 0.990 33 A CA -0.200 51.837 52.037 -0.000 0.000 0.526 33 A CB -0.912 18.088 19.000 -0.000 0.000 1.595 33 A HN 1.423 9.573 8.150 -0.000 0.000 0.696 34 A N 0.000 122.820 122.820 -0.000 0.000 2.254 34 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 34 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 34 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 34 A HN 0.000 8.150 8.150 -0.000 0.000 0.486