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 3fod_1_C DATA FIRST_RESID 1 DATA SEQUENCE AILSST 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 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 I N 2.644 123.214 120.570 -0.000 0.000 2.533 2 I HA 0.468 4.638 4.170 -0.000 0.000 0.290 2 I C -1.042 175.075 176.117 -0.000 0.000 1.056 2 I CA -0.764 60.536 61.300 -0.000 0.000 1.057 2 I CB 1.929 39.928 38.000 -0.000 0.000 1.240 2 I HN 0.573 8.783 8.210 -0.000 0.000 0.423 3 L N 5.367 126.590 121.223 -0.000 0.000 2.325 3 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 3 L C -0.782 176.088 176.870 -0.000 0.000 1.004 3 L CA 0.069 54.909 54.840 -0.000 0.000 0.823 3 L CB 1.624 43.683 42.059 -0.000 0.000 1.236 3 L HN 0.619 8.849 8.230 -0.000 0.000 0.415 4 S N 3.507 119.207 115.700 -0.000 0.000 2.640 4 S HA 0.456 4.926 4.470 -0.000 0.000 0.320 4 S C -0.655 173.945 174.600 -0.000 0.000 1.097 4 S CA -0.266 57.934 58.200 -0.000 0.000 1.092 4 S CB 0.903 64.103 63.200 -0.000 0.000 0.988 4 S HN 0.721 9.031 8.310 -0.000 0.000 0.470 5 S N 3.810 119.510 115.700 -0.000 0.000 2.449 5 S HA 0.810 5.280 4.470 -0.000 0.000 0.310 5 S C -0.120 174.480 174.600 -0.000 0.000 1.096 5 S CA -0.286 57.914 58.200 -0.000 0.000 1.095 5 S CB 0.736 63.936 63.200 -0.000 0.000 1.007 5 S HN 0.921 9.231 8.310 -0.000 0.000 0.474 6 T N 0.000 114.554 114.554 -0.000 0.000 3.816 6 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 6 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 6 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 6 T HN 0.000 8.240 8.240 -0.000 0.000 0.658