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 3h11_1_C DATA FIRST_RESID 700 DATA SEQUENCE AIET 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 700 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 700 A C 0.000 177.584 177.584 -0.000 0.000 1.274 700 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 700 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 701 I N 2.301 122.871 120.570 -0.000 0.000 2.792 701 I HA 0.070 4.240 4.170 -0.000 0.000 0.284 701 I C 0.119 176.236 176.117 -0.000 0.000 1.166 701 I CA 0.895 62.195 61.300 -0.000 0.000 1.375 701 I CB -0.016 37.984 38.000 -0.000 0.000 1.421 701 I HN 0.677 8.887 8.210 -0.000 0.000 0.544 702 E N 5.481 125.681 120.200 -0.000 0.000 2.222 702 E HA 0.350 4.700 4.350 -0.000 0.000 0.272 702 E C 0.007 176.607 176.600 -0.000 0.000 0.982 702 E CA -0.702 55.698 56.400 -0.000 0.000 0.842 702 E CB 1.468 31.168 29.700 -0.000 0.000 1.144 702 E HN 0.686 9.046 8.360 -0.000 0.000 0.397 703 T N 0.000 114.554 114.554 -0.000 0.000 3.816 703 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 703 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 703 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 703 T HN 0.000 8.240 8.240 -0.000 0.000 0.658