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 3n9q_1_C DATA FIRST_RESID 23 DATA SEQUENCE KAARXSAP 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 23 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 23 K C 0.000 176.600 176.600 -0.000 0.000 0.988 23 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 23 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 24 A N 1.449 124.269 122.820 -0.000 0.000 2.407 24 A HA 0.560 4.880 4.320 -0.000 0.000 0.248 24 A C 0.416 178.000 177.584 -0.000 0.000 1.082 24 A CA 0.085 52.122 52.037 -0.000 0.000 0.785 24 A CB 0.266 19.265 19.000 -0.000 0.000 1.020 24 A HN 0.784 8.934 8.150 -0.000 0.000 0.489 25 A N 2.369 125.189 122.820 -0.000 0.000 2.899 25 A HA 0.495 4.815 4.320 -0.000 0.000 0.287 25 A C 0.666 178.250 177.584 -0.000 0.000 1.715 25 A CA 0.256 52.293 52.037 -0.000 0.000 1.393 25 A CB -0.622 18.378 19.000 -0.000 0.000 1.070 25 A HN 0.870 9.020 8.150 -0.000 0.000 0.587 29 A N 5.339 128.159 122.820 -0.000 0.000 2.586 29 A HA 0.728 5.048 4.320 -0.000 0.000 0.320 29 A C -1.934 175.650 177.584 -0.000 0.000 1.281 29 A CA -0.945 51.092 52.037 -0.000 0.000 0.775 29 A CB -0.347 18.653 19.000 -0.000 0.000 1.122 29 A HN 0.675 8.825 8.150 -0.000 0.000 0.470 30 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 30 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 30 P CB 0.000 31.700 31.700 -0.000 0.000 0.726