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 1e54_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 0.000 176.198 176.300 -0.170 0.000 2.045 401 D CA 0.000 53.905 54.000 -0.158 0.000 0.868 401 D CB 0.000 40.647 40.800 -0.256 0.000 0.688 402 N N 0.648 119.267 118.700 -0.134 0.000 2.443 402 N HA 0.345 5.085 4.740 0.000 0.000 0.295 402 N C -0.648 174.800 175.510 -0.104 0.000 1.076 402 N CA -0.414 52.605 53.050 -0.053 0.000 0.919 402 N CB 0.976 39.471 38.487 0.012 0.000 1.176 402 N HN 0.285 nan 8.380 nan 0.000 0.487 403 W N 1.624 122.924 121.300 -0.000 0.000 2.303 403 W HA 0.159 4.819 4.660 -0.000 0.000 0.318 403 W C 0.860 177.379 176.519 -0.000 0.000 1.362 403 W CA -0.232 57.114 57.345 -0.000 0.000 1.234 403 W CB 0.352 29.812 29.460 -0.000 0.000 1.248 403 W HN 0.189 nan 8.180 nan 0.000 0.546 404 Q N 2.936 122.836 119.800 0.167 0.000 2.204 404 Q HA 0.274 4.614 4.340 0.000 0.000 0.254 404 Q C 0.446 176.525 176.000 0.131 0.000 0.981 404 Q CA -1.183 54.684 55.803 0.108 0.000 0.897 404 Q CB 1.249 30.012 28.738 0.041 0.000 1.273 404 Q HN 0.506 nan 8.270 nan 0.000 0.464 405 N N -0.713 118.039 118.700 0.086 0.000 2.448 405 N HA 0.089 4.829 4.740 0.000 0.000 0.274 405 N C 0.908 176.453 175.510 0.060 0.000 1.239 405 N CA 0.195 53.290 53.050 0.074 0.000 0.982 405 N CB 0.335 38.852 38.487 0.051 0.000 1.199 405 N HN 0.688 nan 8.380 nan 0.000 0.576 406 G N -0.923 107.907 108.800 0.049 0.000 2.545 406 G HA2 -0.326 3.634 3.960 0.000 0.000 0.222 406 G HA3 -0.326 3.634 3.960 0.000 0.000 0.222 406 G C 1.154 176.072 174.900 0.030 0.000 1.126 406 G CA 2.252 47.376 45.100 0.039 0.000 0.754 406 G HN 0.918 nan 8.290 nan 0.000 0.583 407 T N -4.365 110.205 114.554 0.026 0.000 2.435 407 T HA 0.559 4.909 4.350 0.000 0.000 0.177 407 T C 0.526 175.238 174.700 0.019 0.000 0.716 407 T CA 0.781 62.893 62.100 0.019 0.000 1.523 407 T CB 1.142 70.020 68.868 0.015 0.000 2.878 407 T HN 0.553 nan 8.240 nan 0.000 0.405 408 S N 0.000 115.710 115.700 0.017 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 63.206 63.200 0.010 0.000 0.593 408 S HN 0.000 nan 8.310 nan 0.000 0.517