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 3bqd_1_B DATA FIRST_RESID 741 DATA SEQUENCE QKSLLQQLLT E 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 741 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 741 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 741 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 741 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 742 K N -0.893 119.507 120.400 -0.000 0.000 3.010 742 K HA 0.402 4.722 4.320 -0.000 0.000 0.205 742 K C 0.358 176.958 176.600 -0.000 0.000 1.704 742 K CA 0.558 56.845 56.287 -0.000 0.000 1.297 742 K CB 1.301 33.801 32.500 -0.000 0.000 2.032 742 K HN 1.178 9.428 8.250 -0.000 0.000 0.573 743 S N 2.924 118.624 115.700 -0.000 0.000 3.292 743 S HA -0.170 4.300 4.470 -0.000 0.000 0.360 743 S C 1.114 175.714 174.600 -0.000 0.000 0.930 743 S CA 0.048 58.248 58.200 -0.000 0.000 1.317 743 S CB -1.186 62.014 63.200 -0.000 0.000 0.920 743 S HN 0.358 8.668 8.310 -0.000 0.000 0.540 744 L N 0.706 121.929 121.223 -0.000 0.000 2.272 744 L HA -0.305 4.035 4.340 -0.000 0.000 0.233 744 L C 2.289 179.159 176.870 -0.000 0.000 1.125 744 L CA 2.931 57.771 54.840 -0.000 0.000 0.851 744 L CB -1.723 40.336 42.059 -0.000 0.000 0.933 744 L HN 0.777 9.007 8.230 -0.000 0.000 0.452 745 L N -0.363 120.860 121.223 -0.000 0.000 1.976 745 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 745 L C 2.707 179.577 176.870 -0.000 0.000 1.071 745 L CA 2.127 56.967 54.840 -0.000 0.000 0.746 745 L CB -0.782 41.277 42.059 -0.000 0.000 0.890 745 L HN 0.276 8.506 8.230 -0.000 0.000 0.432 746 Q N -0.924 118.876 119.800 -0.000 0.000 2.112 746 Q HA -0.326 4.014 4.340 -0.000 0.000 0.206 746 Q C 2.388 178.388 176.000 -0.000 0.000 0.987 746 Q CA 2.364 58.167 55.803 -0.000 0.000 0.858 746 Q CB -0.256 28.482 28.738 -0.000 0.000 0.905 746 Q HN 0.699 8.969 8.270 -0.000 0.000 0.420 747 Q N -0.224 119.576 119.800 -0.000 0.000 2.226 747 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 747 Q C 1.949 177.949 176.000 -0.000 0.000 0.975 747 Q CA 0.845 56.648 55.803 -0.000 0.000 0.866 747 Q CB 0.005 28.743 28.738 -0.000 0.000 0.915 747 Q HN 0.489 8.759 8.270 -0.000 0.000 0.440 748 L N 0.090 121.313 121.223 -0.000 0.000 2.209 748 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 748 L C 1.827 178.697 176.870 -0.000 0.000 1.094 748 L CA 0.363 55.203 54.840 -0.000 0.000 0.790 748 L CB 0.090 42.149 42.059 -0.000 0.000 0.932 748 L HN 0.317 8.547 8.230 -0.000 0.000 0.447 749 L N -0.449 120.774 121.223 -0.000 0.000 2.551 749 L HA -0.108 4.232 4.340 -0.000 0.000 0.228 749 L C 1.847 178.717 176.870 -0.000 0.000 1.153 749 L CA 1.321 56.161 54.840 -0.000 0.000 0.851 749 L CB -0.341 41.718 42.059 -0.000 0.000 0.959 749 L HN 0.435 8.665 8.230 -0.000 0.000 0.451 750 T N -5.788 108.766 114.554 -0.000 0.000 3.004 750 T HA 0.078 4.428 4.350 -0.000 0.000 0.266 750 T C 0.677 175.377 174.700 -0.000 0.000 0.986 750 T CA -0.427 61.673 62.100 -0.000 0.000 0.902 750 T CB 0.367 69.235 68.868 -0.000 0.000 1.118 750 T HN 0.218 8.458 8.240 -0.000 0.000 0.522 751 E N 0.000 120.200 120.200 -0.000 0.000 0.000 751 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 751 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 751 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 751 E HN 0.000 8.360 8.360 -0.000 0.000 0.000