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 2yyf_1_A DATA FIRST_RESID 1 DATA SEQUENCE DWEYHAHPKX NSXWT 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 D HA 0.000 4.720 4.640 0.133 0.000 0.175 1 D C 0.000 176.464 176.300 0.274 0.000 2.045 1 D CA 0.000 54.095 54.000 0.158 0.000 0.868 1 D CB 0.000 40.867 40.800 0.111 0.000 0.688 2 W N 2.841 124.177 121.300 0.061 0.000 2.361 2 W HA 0.253 4.967 4.660 0.089 0.000 0.314 2 W C -1.077 175.507 176.519 0.110 0.000 1.041 2 W CA -0.478 56.919 57.345 0.087 0.000 1.241 2 W CB 1.216 30.729 29.460 0.089 0.000 1.279 2 W HN -0.116 8.252 8.180 0.314 0.000 0.436 3 E N 6.333 126.333 120.200 -0.333 0.000 2.166 3 E HA 0.142 4.313 4.350 -0.297 0.000 0.275 3 E C -1.325 174.769 176.600 -0.844 0.000 0.941 3 E CA -1.024 55.125 56.400 -0.417 0.000 0.784 3 E CB 1.631 31.236 29.700 -0.157 0.000 1.115 3 E HN 0.080 8.318 8.360 -0.202 0.000 0.399 4 Y N 5.224 125.118 120.300 -0.676 0.000 2.550 4 Y HA -0.242 3.879 4.550 -0.714 0.000 0.343 4 Y C -1.414 174.464 175.900 -0.037 0.000 1.245 4 Y CA 0.311 58.139 58.100 -0.454 0.000 1.462 4 Y CB 0.839 39.184 38.460 -0.191 0.000 1.340 4 Y HN 0.332 8.486 8.280 -0.210 0.000 0.604 5 H N 0.489 119.080 119.070 -0.798 0.000 2.622 5 H HA 0.257 4.617 4.556 -0.326 0.000 0.363 5 H C -1.337 173.419 175.328 -0.954 0.000 1.151 5 H CA -2.779 52.899 56.048 -0.617 0.000 1.184 5 H CB 1.665 31.189 29.762 -0.397 0.000 1.643 5 H HN 0.087 7.421 8.280 -1.578 0.000 0.531 6 A N 2.844 125.083 122.820 -0.968 0.000 2.425 6 A HA -0.134 3.933 4.320 -0.420 0.000 0.242 6 A C -0.705 176.673 177.584 -0.343 0.000 1.077 6 A CA 1.109 52.735 52.037 -0.685 0.000 0.781 6 A CB 0.337 18.756 19.000 -0.968 0.000 1.020 6 A HN 0.276 7.634 8.150 -1.319 0.000 0.494 7 H N 3.044 121.970 119.070 -0.241 0.000 2.306 7 H HA -0.027 4.484 4.556 -0.075 0.000 0.307 7 H C -0.669 174.597 175.328 -0.103 0.000 1.061 7 H CA 1.828 57.809 56.048 -0.111 0.000 1.359 7 H CB -1.242 28.497 29.762 -0.037 0.000 1.407 7 H HN 0.474 8.742 8.280 -0.019 0.000 0.517 8 P HA -0.016 4.033 4.420 -0.619 0.000 0.230 8 P C -0.451 176.672 177.300 -0.296 0.000 1.168 8 P CA 0.776 63.611 63.100 -0.443 0.000 0.793 8 P CB 0.626 32.164 31.700 -0.270 0.000 0.851 15 T N 0.000 114.674 114.554 0.199 0.000 3.816 15 T HA 0.000 4.412 4.350 0.104 0.000 0.228 15 T CA 0.000 62.167 62.100 0.111 0.000 1.349 15 T CB 0.000 68.915 68.868 0.079 0.000 0.612 15 T HN 0.000 8.243 8.240 0.184 0.108 0.658