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_M 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 0.000 175.962 176.300 -0.563 0.000 2.045 401 D CA 0.000 53.800 54.000 -0.334 0.000 0.868 401 D CB 0.000 40.657 40.800 -0.238 0.000 0.688 402 S N -0.745 114.711 115.700 -0.407 0.000 2.585 402 S HA 0.607 5.077 4.470 0.000 0.000 0.277 402 S C -0.848 173.521 174.600 -0.385 0.000 1.241 402 S CA -0.478 57.514 58.200 -0.346 0.000 1.041 402 S CB 0.456 63.569 63.200 -0.145 0.000 0.987 402 S HN 0.237 nan 8.310 nan 0.000 0.512 403 Y N 0.242 120.542 120.300 -0.000 0.000 2.509 403 Y HA 0.571 5.121 4.550 -0.000 0.000 0.341 403 Y C 0.605 176.505 175.900 -0.000 0.000 1.038 403 Y CA -0.876 57.224 58.100 -0.000 0.000 1.089 403 Y CB 2.219 40.679 38.460 -0.000 0.000 1.241 403 Y HN 0.438 nan 8.280 nan 0.000 0.468 404 T N 1.102 115.769 114.554 0.189 0.000 2.933 404 T HA 0.310 4.660 4.350 0.000 0.000 0.305 404 T C -0.614 174.128 174.700 0.069 0.000 1.092 404 T CA -0.624 61.534 62.100 0.097 0.000 1.008 404 T CB 1.062 69.969 68.868 0.065 0.000 1.102 404 T HN 0.691 nan 8.240 nan 0.000 0.469 405 C N 0.000 119.326 119.300 0.043 0.000 0.000 405 C HA 0.000 4.460 4.460 0.000 0.000 0.000 405 C CA 0.000 59.031 59.018 0.022 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