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 2beu_1_C DATA FIRST_RESID 299 DATA SEQUENCE AYR 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 299 A HA 0.000 nan 4.320 nan 0.000 0.244 299 A C 0.000 177.646 177.584 0.103 0.000 1.274 299 A CA 0.000 52.075 52.037 0.063 0.000 0.836 299 A CB 0.000 19.033 19.000 0.055 0.000 0.831 300 Y N 3.722 124.022 120.300 -0.000 0.000 2.569 300 Y HA 0.394 4.944 4.550 -0.000 0.000 0.332 300 Y C 0.961 176.861 175.900 -0.000 0.000 1.120 300 Y CA 0.538 58.638 58.100 -0.000 0.000 1.416 300 Y CB 0.272 38.732 38.460 -0.000 0.000 1.210 300 Y HN 0.819 nan 8.280 nan 0.000 0.528 301 R N 0.000 120.713 120.500 0.355 0.000 2.786 301 R HA 0.000 4.340 4.340 0.000 0.000 0.208 301 R CA 0.000 56.241 56.100 0.235 0.000 0.921 301 R CB 0.000 30.358 30.300 0.096 0.000 0.687 301 R HN 0.000 nan 8.270 nan 0.000 0.535