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 2h5d_1_B DATA FIRST_RESID 200 DATA SEQUENCE AAP 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 200 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 200 A C 0.000 177.584 177.584 -0.000 0.000 1.274 200 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 200 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 201 A N 2.511 125.331 122.820 -0.000 0.000 2.380 201 A HA 0.966 5.286 4.320 -0.000 0.000 0.315 201 A C -1.932 175.652 177.584 -0.000 0.000 1.101 201 A CA -1.242 50.795 52.037 -0.000 0.000 0.771 201 A CB -0.086 18.914 19.000 -0.000 0.000 1.287 201 A HN 0.865 9.015 8.150 -0.000 0.000 0.436 202 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 202 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 202 P CB 0.000 31.700 31.700 -0.000 0.000 0.726