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 1pyo_1_F DATA FIRST_RESID 402 DATA SEQUENCE LDESD 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 402 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 402 L C 0.000 176.870 176.870 -0.000 0.000 1.165 402 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 402 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 403 D N 1.719 122.119 120.400 -0.000 0.000 2.225 403 D HA 0.440 5.080 4.640 -0.000 0.000 0.248 403 D C -0.673 175.627 176.300 -0.000 0.000 1.096 403 D CA -0.072 53.928 54.000 -0.000 0.000 0.863 403 D CB 1.980 42.780 40.800 -0.000 0.000 1.156 403 D HN 0.414 8.784 8.370 -0.000 0.000 0.450 404 E N 0.042 120.242 120.200 -0.000 0.000 2.299 404 E HA 0.399 4.749 4.350 -0.000 0.000 0.265 404 E C -0.505 176.095 176.600 -0.000 0.000 0.911 404 E CA -0.950 55.450 56.400 -0.000 0.000 0.789 404 E CB 1.752 31.452 29.700 -0.000 0.000 1.246 404 E HN 0.369 8.729 8.360 -0.000 0.000 0.427 405 S N 0.875 116.575 115.700 -0.000 0.000 2.585 405 S HA 0.373 4.843 4.470 -0.000 0.000 0.277 405 S C -0.340 174.260 174.600 -0.000 0.000 1.241 405 S CA -0.881 57.319 58.200 -0.000 0.000 1.041 405 S CB 1.306 64.506 63.200 -0.000 0.000 0.987 405 S HN 0.327 8.637 8.310 -0.000 0.000 0.512 406 D N 0.000 120.400 120.400 -0.000 0.000 0.000 406 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 406 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 406 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 406 D HN 0.000 8.370 8.370 -0.000 0.000 0.000