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_E 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 1.205 121.775 120.570 -0.000 0.000 2.436 2 I HA 0.555 4.725 4.170 -0.000 0.000 0.289 2 I C -1.099 175.018 176.117 -0.000 0.000 1.010 2 I CA -0.782 60.518 61.300 -0.000 0.000 1.098 2 I CB 1.835 39.835 38.000 -0.000 0.000 1.266 2 I HN 0.570 8.780 8.210 -0.000 0.000 0.434 3 L N 6.118 127.341 121.223 -0.000 0.000 2.372 3 L HA 0.535 4.875 4.340 -0.000 0.000 0.274 3 L C -0.632 176.238 176.870 -0.000 0.000 0.988 3 L CA 0.124 54.964 54.840 -0.000 0.000 0.833 3 L CB 1.783 43.842 42.059 -0.000 0.000 1.236 3 L HN 0.533 8.763 8.230 -0.000 0.000 0.410 4 S N 3.164 118.864 115.700 -0.000 0.000 2.498 4 S HA 0.687 5.157 4.470 -0.000 0.000 0.317 4 S C -0.892 173.708 174.600 -0.000 0.000 1.090 4 S CA -0.396 57.804 58.200 -0.000 0.000 1.089 4 S CB 1.048 64.248 63.200 -0.000 0.000 0.997 4 S HN 0.722 9.032 8.310 -0.000 0.000 0.470 5 S N 3.831 119.531 115.700 -0.000 0.000 2.530 5 S HA 0.743 5.213 4.470 -0.000 0.000 0.322 5 S C -0.214 174.386 174.600 -0.000 0.000 1.085 5 S CA -0.375 57.825 58.200 -0.000 0.000 1.096 5 S CB 0.550 63.749 63.200 -0.000 0.000 0.988 5 S HN 0.948 9.258 8.310 -0.000 0.000 0.466 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