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 2jqb_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 4.754 4.640 0.190 0.000 0.175 1 D C 0.000 176.453 176.300 0.255 0.000 2.045 1 D CA 0.000 54.086 54.000 0.143 0.000 0.868 1 D CB 0.000 40.816 40.800 0.026 0.000 0.688 2 W N -1.214 120.124 121.300 0.063 0.000 1.578 2 W HA 0.174 4.893 4.660 0.098 0.000 0.264 2 W C -1.937 174.657 176.519 0.126 0.000 0.867 2 W CA -0.730 56.665 57.345 0.084 0.000 1.833 2 W CB 0.766 30.256 29.460 0.051 0.000 1.008 2 W HN -0.040 8.034 8.180 -0.177 0.000 0.460 3 E N 2.896 123.034 120.200 -0.104 0.000 2.299 3 E HA -0.126 4.047 4.350 -0.295 0.000 0.272 3 E C -1.146 175.536 176.600 0.137 0.000 1.043 3 E CA 0.363 56.692 56.400 -0.119 0.000 0.895 3 E CB 0.667 30.287 29.700 -0.133 0.000 1.011 3 E HN -0.358 8.346 8.360 -0.042 -0.370 0.432 4 Y N 5.361 125.668 120.300 0.011 0.000 2.618 4 Y HA 0.128 4.730 4.550 0.087 0.000 0.326 4 Y C -0.610 175.311 175.900 0.036 0.000 1.168 4 Y CA -1.028 57.114 58.100 0.071 0.000 1.269 4 Y CB 1.496 40.023 38.460 0.112 0.000 1.388 4 Y HN 0.469 8.866 8.280 0.195 0.000 0.528 5 H N 0.344 119.232 119.070 -0.304 0.000 2.348 5 H HA 0.031 4.454 4.556 -0.223 0.000 0.313 5 H C 0.421 175.495 175.328 -0.424 0.000 1.051 5 H CA 1.577 57.437 56.048 -0.313 0.000 1.420 5 H CB 1.507 31.065 29.762 -0.339 0.000 1.484 5 H HN 0.127 8.036 8.280 -0.617 0.000 0.609 6 A N 1.093 123.860 122.820 -0.088 0.000 3.135 6 A HA 0.014 4.186 4.320 -0.246 0.000 0.253 6 A C -0.810 176.850 177.584 0.126 0.000 1.638 6 A CA -0.967 51.042 52.037 -0.046 0.000 1.295 6 A CB -2.040 17.010 19.000 0.084 0.000 1.106 6 A HN 0.050 8.138 8.150 -0.103 0.000 0.648 7 H N 1.798 121.033 119.070 0.276 0.000 2.998 7 H HA -0.105 4.599 4.556 0.247 0.000 0.353 7 H C -1.116 174.288 175.328 0.127 0.000 1.099 7 H CA -2.688 53.483 56.048 0.205 0.000 1.393 7 H CB -0.839 29.002 29.762 0.132 0.000 1.343 7 H HN -0.590 7.050 8.280 -0.924 0.085 0.609 8 P HA 0.011 4.516 4.420 0.141 0.000 0.272 8 P C -0.666 176.726 177.300 0.154 0.000 1.223 8 P CA -0.034 63.164 63.100 0.163 0.000 0.784 8 P CB 0.622 32.387 31.700 0.109 0.000 0.923 15 T N 0.000 114.665 114.554 0.185 0.000 3.816 15 T HA 0.000 4.423 4.350 0.122 0.000 0.228 15 T CA 0.000 62.168 62.100 0.114 0.000 1.349 15 T CB 0.000 68.920 68.868 0.086 0.000 0.612 15 T HN 0.000 8.346 8.240 0.176 0.000 0.658