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 3nil_1_X DATA FIRST_RESID 1 DATA SEQUENCE RDA 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 D N 0.498 120.898 120.400 -0.000 0.000 2.193 2 D HA 0.700 5.340 4.640 -0.000 0.000 0.244 2 D C -0.799 175.501 176.300 -0.000 0.000 1.064 2 D CA -0.107 53.893 54.000 -0.000 0.000 0.845 2 D CB 1.658 42.458 40.800 -0.000 0.000 1.148 2 D HN 0.596 8.966 8.370 -0.000 0.000 0.464 3 A N 0.000 122.820 122.820 -0.000 0.000 2.254 3 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 3 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 3 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 A HN 0.000 8.150 8.150 -0.000 0.000 0.486