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 1g5q_1_P DATA FIRST_RESID 401 DATA SEQUENCE DSYTC 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 401 D HA 0.000 nan 4.640 nan 0.000 0.175 401 D C 0.000 175.949 176.300 -0.586 0.000 2.045 401 D CA 0.000 53.819 54.000 -0.302 0.000 0.868 401 D CB 0.000 40.650 40.800 -0.251 0.000 0.688 402 S N 1.389 116.818 115.700 -0.452 0.000 2.616 402 S HA 0.713 5.183 4.470 0.000 0.000 0.277 402 S C -1.053 173.253 174.600 -0.490 0.000 1.234 402 S CA -0.299 57.646 58.200 -0.425 0.000 1.028 402 S CB 0.348 63.440 63.200 -0.180 0.000 0.988 402 S HN 0.268 nan 8.310 nan 0.000 0.522 403 Y N 0.626 120.926 120.300 -0.000 0.000 2.562 403 Y HA 0.633 5.183 4.550 -0.000 0.000 0.343 403 Y C 0.523 176.423 175.900 -0.000 0.000 1.025 403 Y CA -0.848 57.252 58.100 -0.000 0.000 1.082 403 Y CB 2.006 40.466 38.460 -0.000 0.000 1.264 403 Y HN 0.713 nan 8.280 nan 0.000 0.478 404 T N -2.327 112.338 114.554 0.185 0.000 2.932 404 T HA 0.513 4.863 4.350 0.000 0.000 0.318 404 T C -0.569 174.172 174.700 0.069 0.000 1.265 404 T CA -0.859 61.298 62.100 0.095 0.000 1.036 404 T CB 0.547 69.451 68.868 0.060 0.000 1.209 404 T HN 0.714 nan 8.240 nan 0.000 0.484 405 C N 0.000 119.326 119.300 0.042 0.000 0.000 405 C HA 0.000 4.460 4.460 0.000 0.000 0.000 405 C CA 0.000 59.032 59.018 0.023 0.000 0.000 405 C CB 0.000 27.749 27.740 0.015 0.000 0.000 405 C HN 0.000 nan 8.230 nan 0.000 0.000