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_K 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 2.573 123.796 121.223 -0.000 0.000 2.322 815 L HA 0.565 4.905 4.340 -0.000 0.000 0.279 815 L C 0.017 176.887 176.870 -0.000 0.000 1.036 815 L CA -0.787 54.053 54.840 -0.000 0.000 0.807 815 L CB 0.921 42.980 42.059 -0.000 0.000 1.226 815 L HN 0.304 8.534 8.230 -0.000 0.000 0.433 816 L N 0.998 122.221 121.223 -0.000 0.000 2.332 816 L HA 0.602 4.942 4.340 -0.000 0.000 0.269 816 L C 0.342 177.212 176.870 -0.000 0.000 1.016 816 L CA -0.675 54.165 54.840 -0.000 0.000 0.809 816 L CB 1.969 44.028 42.059 -0.000 0.000 1.280 816 L HN 0.598 8.828 8.230 -0.000 0.000 0.447 817 T N -2.521 112.033 114.554 -0.000 0.000 2.943 817 T HA 0.555 4.905 4.350 -0.000 0.000 0.284 817 T C -0.371 174.329 174.700 -0.000 0.000 1.015 817 T CA -0.740 61.360 62.100 -0.000 0.000 1.042 817 T CB 2.244 71.112 68.868 -0.000 0.000 1.055 817 T HN 0.606 8.846 8.240 -0.000 0.000 0.500 818 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