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_G 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 2.487 123.057 120.570 -0.000 0.000 2.404 2 I HA 0.602 4.772 4.170 -0.000 0.000 0.293 2 I C -0.760 175.357 176.117 -0.000 0.000 0.992 2 I CA -0.985 60.316 61.300 -0.000 0.000 1.149 2 I CB 1.899 39.900 38.000 -0.000 0.000 1.315 2 I HN 0.577 8.787 8.210 -0.000 0.000 0.446 3 L N 6.056 127.279 121.223 -0.000 0.000 2.406 3 L HA 0.523 4.863 4.340 -0.000 0.000 0.272 3 L C -0.678 176.192 176.870 -0.000 0.000 0.980 3 L CA 0.076 54.916 54.840 -0.000 0.000 0.831 3 L CB 1.881 43.940 42.059 -0.000 0.000 1.253 3 L HN 0.535 8.765 8.230 -0.000 0.000 0.406 4 S N 3.094 118.794 115.700 -0.000 0.000 2.478 4 S HA 0.783 5.253 4.470 -0.000 0.000 0.312 4 S C -0.986 173.614 174.600 -0.000 0.000 1.094 4 S CA -0.348 57.852 58.200 -0.000 0.000 1.081 4 S CB 1.118 64.318 63.200 -0.000 0.000 1.007 4 S HN 0.721 9.031 8.310 -0.000 0.000 0.475 5 S N 3.460 119.160 115.700 -0.000 0.000 2.779 5 S HA 0.688 5.158 4.470 -0.000 0.000 0.293 5 S C -0.419 174.181 174.600 -0.000 0.000 1.150 5 S CA -0.438 57.762 58.200 -0.000 0.000 1.057 5 S CB 0.699 63.899 63.200 -0.000 0.000 1.021 5 S HN 0.974 9.284 8.310 -0.000 0.000 0.485 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