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 1ybo_1_C DATA FIRST_RESID 1 DATA SEQUENCE TNEFYA 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.689 174.700 -0.018 0.000 1.109 1 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 1 T CB 0.000 68.814 68.868 -0.089 0.000 0.612 2 N N 2.293 120.997 118.700 0.007 0.000 2.714 2 N HA 0.328 5.068 4.740 -0.000 0.000 0.298 2 N C -0.812 174.735 175.510 0.062 0.000 1.298 2 N CA -0.017 53.039 53.050 0.010 0.000 1.007 2 N CB 0.142 38.673 38.487 0.073 0.000 1.318 2 N HN 0.464 nan 8.380 nan 0.000 0.516 3 E N -0.109 120.097 120.200 0.009 0.000 2.338 3 E HA 0.148 4.498 4.350 -0.000 0.000 0.272 3 E C -0.613 175.972 176.600 -0.025 0.000 1.029 3 E CA 0.007 56.453 56.400 0.076 0.000 0.872 3 E CB 0.764 30.481 29.700 0.028 0.000 1.015 3 E HN 0.168 nan 8.360 nan 0.000 0.417 4 F N 1.992 121.975 119.950 0.056 0.000 2.399 4 F HA 0.187 4.714 4.527 -0.000 0.000 0.334 4 F C -0.229 175.658 175.800 0.146 0.000 1.097 4 F CA -0.717 57.332 58.000 0.082 0.000 1.076 4 F CB 0.748 39.779 39.000 0.052 0.000 1.162 4 F HN 0.404 nan 8.300 nan 0.000 0.495 5 Y N 3.564 123.927 120.300 0.105 0.000 2.434 5 Y HA 0.691 5.241 4.550 -0.000 0.000 0.341 5 Y C -0.217 175.734 175.900 0.085 0.000 0.965 5 Y CA -1.741 56.398 58.100 0.065 0.000 1.205 5 Y CB 0.037 38.505 38.460 0.014 0.000 1.121 5 Y HN 0.676 nan 8.280 nan 0.000 0.507 6 A N 0.000 122.918 122.820 0.163 0.000 2.254 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 6 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 6 A CB 0.000 19.029 19.000 0.049 0.000 0.831 6 A HN 0.000 nan 8.150 nan 0.000 0.486