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 1sua_1_C DATA FIRST_RESID 674 DATA SEQUENCE ALAL 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 674 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 674 A C 0.000 177.584 177.584 -0.000 0.000 1.274 674 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 674 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 675 L N 1.617 122.840 121.223 -0.000 0.000 2.341 675 L HA 0.914 5.254 4.340 -0.000 0.000 0.267 675 L C 0.588 177.458 176.870 -0.000 0.000 1.009 675 L CA 0.026 54.866 54.840 -0.000 0.000 0.819 675 L CB 1.966 44.025 42.059 -0.000 0.000 1.323 675 L HN 1.418 9.648 8.230 -0.000 0.000 0.425 676 A N 3.882 126.702 122.820 -0.000 0.000 2.488 676 A HA 0.437 4.757 4.320 -0.000 0.000 0.249 676 A C -0.146 177.438 177.584 -0.000 0.000 1.083 676 A CA -0.107 51.930 52.037 -0.000 0.000 0.768 676 A CB -0.359 18.641 19.000 -0.000 0.000 1.017 676 A HN 0.712 8.862 8.150 -0.000 0.000 0.496 677 L N 0.000 121.223 121.223 -0.000 0.000 2.949 677 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 677 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 677 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 677 L HN 0.000 8.230 8.230 -0.000 0.000 0.502