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 2fgr_1_B DATA FIRST_RESID 401 DATA SEQUENCE DNWQNGTS 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 0.000 176.219 176.300 -0.135 0.000 2.045 401 D CA 0.000 53.915 54.000 -0.141 0.000 0.868 401 D CB 0.000 40.650 40.800 -0.251 0.000 0.688 402 N N 0.432 119.070 118.700 -0.103 0.000 2.443 402 N HA 0.301 5.041 4.740 0.000 0.000 0.295 402 N C -0.584 174.887 175.510 -0.064 0.000 1.076 402 N CA -0.410 52.624 53.050 -0.027 0.000 0.919 402 N CB 1.075 39.581 38.487 0.031 0.000 1.176 402 N HN 0.261 nan 8.380 nan 0.000 0.487 403 W N 1.624 122.924 121.300 -0.000 0.000 2.308 403 W HA 0.121 4.781 4.660 -0.000 0.000 0.324 403 W C 0.881 177.400 176.519 -0.000 0.000 1.387 403 W CA -0.120 57.225 57.345 -0.000 0.000 1.250 403 W CB 0.365 29.825 29.460 -0.000 0.000 1.257 403 W HN 0.181 nan 8.180 nan 0.000 0.554 404 Q N 2.963 122.873 119.800 0.184 0.000 2.248 404 Q HA 0.214 4.554 4.340 0.000 0.000 0.263 404 Q C 0.515 176.597 176.000 0.137 0.000 1.007 404 Q CA -1.141 54.731 55.803 0.115 0.000 0.877 404 Q CB 1.392 30.157 28.738 0.045 0.000 1.315 404 Q HN 0.506 nan 8.270 nan 0.000 0.454 405 N N -0.592 118.162 118.700 0.090 0.000 2.364 405 N HA 0.070 4.810 4.740 0.000 0.000 0.264 405 N C 0.787 176.333 175.510 0.059 0.000 1.263 405 N CA 0.273 53.367 53.050 0.074 0.000 0.959 405 N CB 0.414 38.931 38.487 0.051 0.000 1.204 405 N HN 0.678 nan 8.380 nan 0.000 0.550 406 G N -1.230 107.599 108.800 0.049 0.000 2.448 406 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 406 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 406 G C 1.197 176.114 174.900 0.029 0.000 1.127 406 G CA 1.539 46.663 45.100 0.040 0.000 0.766 406 G HN 0.837 nan 8.290 nan 0.000 0.552 407 T N -1.742 112.827 114.554 0.025 0.000 3.069 407 T HA 0.377 4.727 4.350 0.000 0.000 0.252 407 T C 0.913 175.623 174.700 0.016 0.000 1.053 407 T CA 0.783 62.894 62.100 0.018 0.000 0.964 407 T CB -0.238 68.639 68.868 0.015 0.000 1.005 407 T HN 1.107 nan 8.240 nan 0.000 0.532 408 S N 0.000 115.712 115.700 0.021 0.000 2.498 408 S HA 0.000 4.470 4.470 0.000 0.000 0.327 408 S CA 0.000 58.209 58.200 0.016 0.000 1.107 408 S CB 0.000 63.204 63.200 0.007 0.000 0.593 408 S HN 0.000 nan 8.310 nan 0.000 0.517