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 2zjd_1_D DATA FIRST_RESID 338 DATA SEQUENCE DDWTHLS 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 338 D HA 0.000 nan 4.640 nan 0.000 0.175 338 D C 0.000 176.192 176.300 -0.179 0.000 2.045 338 D CA 0.000 53.911 54.000 -0.147 0.000 0.868 338 D CB 0.000 40.769 40.800 -0.051 0.000 0.688 339 D N 0.083 120.371 120.400 -0.187 0.000 2.168 339 D HA 0.463 5.103 4.640 0.000 0.000 0.246 339 D C -0.565 175.640 176.300 -0.159 0.000 1.050 339 D CA -0.189 53.763 54.000 -0.079 0.000 0.857 339 D CB 0.775 41.568 40.800 -0.012 0.000 1.169 339 D HN -0.035 nan 8.370 nan 0.000 0.453 340 W N 0.932 122.250 121.300 0.031 0.000 2.417 340 W HA 0.418 5.078 4.660 0.000 0.000 0.317 340 W C 0.025 176.576 176.519 0.053 0.000 1.121 340 W CA -0.638 56.711 57.345 0.007 0.000 1.208 340 W CB 1.423 30.866 29.460 -0.029 0.000 1.253 340 W HN 0.047 nan 8.180 nan 0.000 0.533 341 T N 2.913 117.613 114.554 0.243 0.000 2.770 341 T HA 0.187 4.537 4.350 0.000 0.000 0.297 341 T C -0.807 173.990 174.700 0.161 0.000 0.997 341 T CA -0.640 61.578 62.100 0.197 0.000 0.949 341 T CB -0.076 68.855 68.868 0.105 0.000 0.941 341 T HN 0.156 nan 8.240 nan 0.000 0.457 342 H N 2.216 121.348 119.070 0.103 0.000 2.646 342 H HA 0.453 5.009 4.556 0.000 0.000 0.325 342 H C 0.061 175.419 175.328 0.051 0.000 1.075 342 H CA -0.310 55.779 56.048 0.069 0.000 1.421 342 H CB 0.389 30.175 29.762 0.041 0.000 1.461 342 H HN 0.401 nan 8.280 nan 0.000 0.525 343 L N 2.298 123.594 121.223 0.121 0.000 2.334 343 L HA 0.569 4.909 4.340 0.000 0.000 0.272 343 L C 0.220 177.131 176.870 0.067 0.000 1.020 343 L CA -0.592 54.296 54.840 0.080 0.000 0.812 343 L CB 1.533 43.623 42.059 0.051 0.000 1.264 343 L HN 0.775 nan 8.230 nan 0.000 0.439 344 S N 0.000 115.730 115.700 0.050 0.000 2.498 344 S HA 0.000 4.470 4.470 0.000 0.000 0.327 344 S CA 0.000 58.222 58.200 0.037 0.000 1.107 344 S CB 0.000 63.221 63.200 0.035 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517