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 2hdx_1_J DATA FIRST_RESID 812 DATA SEQUENCE DXELLTE 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 812 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 812 D C 0.000 176.300 176.300 -0.000 0.000 2.045 812 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 812 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 815 L N 2.871 124.094 121.223 -0.000 0.000 2.334 815 L HA 0.532 4.872 4.340 -0.000 0.000 0.277 815 L C -0.101 176.769 176.870 -0.000 0.000 1.075 815 L CA -0.621 54.219 54.840 -0.000 0.000 0.804 815 L CB 0.738 42.797 42.059 -0.000 0.000 1.174 815 L HN 0.316 8.546 8.230 -0.000 0.000 0.438 816 L N 1.462 122.685 121.223 -0.000 0.000 2.322 816 L HA 0.561 4.901 4.340 -0.000 0.000 0.269 816 L C 0.202 177.072 176.870 -0.000 0.000 1.012 816 L CA -0.754 54.087 54.840 -0.000 0.000 0.815 816 L CB 2.133 44.193 42.059 -0.000 0.000 1.295 816 L HN 0.573 8.803 8.230 -0.000 0.000 0.438 817 T N -2.333 112.221 114.554 -0.000 0.000 2.922 817 T HA 0.455 4.805 4.350 -0.000 0.000 0.285 817 T C -0.256 174.444 174.700 -0.000 0.000 1.005 817 T CA -0.722 61.378 62.100 -0.000 0.000 1.061 817 T CB 2.223 71.091 68.868 -0.000 0.000 1.007 817 T HN 0.584 8.824 8.240 -0.000 0.000 0.502 818 E N 0.000 120.200 120.200 -0.000 0.000 2.725 818 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 818 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 818 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 818 E HN 0.000 8.360 8.360 -0.000 0.000 0.440