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_F 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 1.493 122.063 120.570 -0.000 0.000 2.466 2 I HA 0.535 4.705 4.170 -0.000 0.000 0.289 2 I C -1.173 174.944 176.117 -0.000 0.000 1.026 2 I CA -0.758 60.542 61.300 -0.000 0.000 1.078 2 I CB 1.880 39.880 38.000 -0.000 0.000 1.249 2 I HN 0.564 8.774 8.210 -0.000 0.000 0.429 3 L N 5.925 127.148 121.223 -0.000 0.000 2.349 3 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 3 L C -0.588 176.282 176.870 -0.000 0.000 0.996 3 L CA 0.100 54.940 54.840 -0.000 0.000 0.825 3 L CB 1.775 43.834 42.059 -0.000 0.000 1.243 3 L HN 0.559 8.789 8.230 -0.000 0.000 0.412 4 S N 3.279 118.979 115.700 -0.000 0.000 2.552 4 S HA 0.699 5.169 4.470 -0.000 0.000 0.314 4 S C -0.994 173.606 174.600 -0.000 0.000 1.099 4 S CA -0.398 57.802 58.200 -0.000 0.000 1.070 4 S CB 1.067 64.267 63.200 -0.000 0.000 0.998 4 S HN 0.739 9.049 8.310 -0.000 0.000 0.474 5 S N 3.617 119.317 115.700 -0.000 0.000 2.478 5 S HA 0.786 5.256 4.470 -0.000 0.000 0.312 5 S C -0.202 174.398 174.600 -0.000 0.000 1.094 5 S CA -0.355 57.845 58.200 -0.000 0.000 1.081 5 S CB 0.785 63.985 63.200 -0.000 0.000 1.007 5 S HN 0.954 9.264 8.310 -0.000 0.000 0.475 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