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_I 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 2.767 123.990 121.223 -0.000 0.000 2.325 815 L HA 0.518 4.858 4.340 -0.000 0.000 0.279 815 L C -0.105 176.765 176.870 -0.000 0.000 1.054 815 L CA -0.676 54.164 54.840 -0.000 0.000 0.804 815 L CB 0.756 42.815 42.059 -0.000 0.000 1.200 815 L HN 0.330 8.560 8.230 -0.000 0.000 0.436 816 L N 1.595 122.818 121.223 -0.000 0.000 2.334 816 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 816 L C 0.315 177.185 176.870 -0.000 0.000 1.020 816 L CA -0.712 54.128 54.840 -0.000 0.000 0.812 816 L CB 1.996 44.055 42.059 -0.000 0.000 1.264 816 L HN 0.589 8.819 8.230 -0.000 0.000 0.439 817 T N -2.092 112.462 114.554 -0.000 0.000 2.922 817 T HA 0.436 4.786 4.350 -0.000 0.000 0.285 817 T C -0.313 174.387 174.700 -0.000 0.000 1.005 817 T CA -0.687 61.413 62.100 -0.000 0.000 1.061 817 T CB 2.364 71.232 68.868 -0.000 0.000 1.007 817 T HN 0.649 8.889 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