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_B 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 2.227 122.797 120.570 -0.000 0.000 2.436 2 I HA 0.480 4.650 4.170 -0.000 0.000 0.289 2 I C -0.980 175.137 176.117 -0.000 0.000 1.010 2 I CA -0.738 60.562 61.300 -0.000 0.000 1.098 2 I CB 1.794 39.794 38.000 -0.000 0.000 1.266 2 I HN 0.564 8.774 8.210 -0.000 0.000 0.434 3 L N 5.930 127.153 121.223 -0.000 0.000 2.376 3 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 3 L C -0.857 176.013 176.870 -0.000 0.000 0.987 3 L CA 0.017 54.858 54.840 -0.000 0.000 0.828 3 L CB 1.713 43.772 42.059 -0.000 0.000 1.249 3 L HN 0.595 8.825 8.230 -0.000 0.000 0.409 4 S N 3.468 119.168 115.700 -0.000 0.000 2.596 4 S HA 0.478 4.948 4.470 -0.000 0.000 0.318 4 S C -0.682 173.918 174.600 -0.000 0.000 1.097 4 S CA -0.273 57.927 58.200 -0.000 0.000 1.080 4 S CB 0.997 64.197 63.200 -0.000 0.000 0.991 4 S HN 0.707 9.017 8.310 -0.000 0.000 0.471 5 S N 4.000 119.700 115.700 -0.000 0.000 2.474 5 S HA 0.738 5.208 4.470 -0.000 0.000 0.321 5 S C -0.091 174.509 174.600 -0.000 0.000 1.080 5 S CA -0.359 57.841 58.200 -0.000 0.000 1.106 5 S CB 0.437 63.637 63.200 -0.000 0.000 0.984 5 S HN 0.931 9.241 8.310 -0.000 0.000 0.464 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