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 3ds9_1_B DATA FIRST_RESID 198 DATA SEQUENCE RWTXMLG 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 198 R HA 0.000 nan 4.340 nan 0.000 0.208 198 R C 0.000 176.410 176.300 0.183 0.000 0.893 198 R CA 0.000 56.168 56.100 0.114 0.000 0.921 198 R CB 0.000 30.352 30.300 0.087 0.000 0.687 199 W N 2.271 123.571 121.300 -0.000 0.000 2.358 199 W HA 0.014 4.674 4.660 -0.000 0.000 0.303 199 W C 0.328 176.847 176.519 -0.000 0.000 1.208 199 W CA 2.122 59.467 57.345 -0.000 0.000 1.274 199 W CB -0.252 29.208 29.460 -0.000 0.000 1.138 199 W HN 0.675 nan 8.180 nan 0.000 0.515 203 L N 0.427 121.540 121.223 -0.184 0.000 2.375 203 L HA 0.372 4.712 4.340 0.000 0.000 0.215 203 L C 1.007 177.822 176.870 -0.093 0.000 1.108 203 L CA 0.695 55.444 54.840 -0.152 0.000 0.830 203 L CB 0.230 42.185 42.059 -0.173 0.000 0.959 203 L HN 0.377 nan 8.230 nan 0.000 0.457 204 G N 0.000 108.755 108.800 -0.075 0.000 5.446 204 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 204 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 204 G CA 0.000 nan 45.100 nan 0.000 0.502 204 G HN 0.000 nan 8.290 nan 0.000 0.925