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 3nin_1_E DATA FIRST_RESID 1 DATA SEQUENCE RLG 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 L N 2.562 123.785 121.223 -0.000 0.000 2.276 2 L HA 0.675 5.015 4.340 -0.000 0.000 0.286 2 L C -0.239 176.631 176.870 -0.000 0.000 1.024 2 L CA 0.287 55.127 54.840 -0.000 0.000 0.826 2 L CB 0.972 43.031 42.059 -0.000 0.000 1.211 2 L HN 0.871 9.101 8.230 -0.000 0.000 0.422 3 G N 0.000 108.800 108.800 -0.000 0.000 5.446 3 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 G HN 0.000 8.290 8.290 -0.000 0.000 0.925