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 3gyt_1_B DATA FIRST_RESID 742 DATA SEQUENCE KSLLQQLLTE 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 742 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 742 K C 0.000 176.600 176.600 -0.000 0.000 0.988 742 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 742 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 743 S N 0.981 116.681 115.700 -0.000 0.000 2.954 743 S HA 0.053 4.523 4.470 -0.000 0.000 0.282 743 S C 0.582 175.182 174.600 -0.000 0.000 0.547 743 S CA -0.637 57.563 58.200 -0.000 0.000 0.610 743 S CB -0.043 63.157 63.200 -0.000 0.000 0.821 743 S HN 0.349 8.659 8.310 -0.000 0.000 0.643 744 L N 3.536 124.759 121.223 -0.000 0.000 2.013 744 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 744 L C 2.477 179.347 176.870 -0.000 0.000 1.073 744 L CA 1.979 56.819 54.840 -0.000 0.000 0.753 744 L CB -0.381 41.678 42.059 -0.000 0.000 0.890 744 L HN 0.808 9.038 8.230 -0.000 0.000 0.432 745 L N -0.181 121.042 121.223 -0.000 0.000 2.012 745 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 745 L C 2.499 179.369 176.870 -0.000 0.000 1.073 745 L CA 1.910 56.750 54.840 -0.000 0.000 0.748 745 L CB -0.720 41.339 42.059 -0.000 0.000 0.891 745 L HN 0.243 8.473 8.230 -0.000 0.000 0.431 746 Q N -0.468 119.332 119.800 -0.000 0.000 2.084 746 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 746 Q C 2.246 178.246 176.000 -0.000 0.000 0.978 746 Q CA 1.926 57.729 55.803 -0.000 0.000 0.844 746 Q CB -0.253 28.485 28.738 -0.000 0.000 0.898 746 Q HN 0.690 8.960 8.270 -0.000 0.000 0.426 747 Q N -0.550 119.250 119.800 -0.000 0.000 2.124 747 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 747 Q C 2.098 178.097 176.000 -0.000 0.000 0.977 747 Q CA 1.331 57.134 55.803 -0.000 0.000 0.850 747 Q CB -0.086 28.652 28.738 -0.000 0.000 0.901 747 Q HN 0.389 8.659 8.270 -0.000 0.000 0.429 748 L N 0.161 121.384 121.223 -0.000 0.000 2.056 748 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 748 L C 2.273 179.143 176.870 -0.000 0.000 1.078 748 L CA 0.878 55.718 54.840 -0.000 0.000 0.749 748 L CB -0.363 41.696 42.059 -0.000 0.000 0.901 748 L HN 0.284 8.514 8.230 -0.000 0.000 0.433 749 L N -0.784 120.439 121.223 -0.000 0.000 2.017 749 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 749 L C 2.587 179.457 176.870 -0.000 0.000 1.073 749 L CA 1.593 56.433 54.840 -0.000 0.000 0.745 749 L CB -0.659 41.400 42.059 -0.000 0.000 0.894 749 L HN 0.254 8.484 8.230 -0.000 0.000 0.432 750 T N -0.882 113.672 114.554 -0.000 0.000 2.857 750 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 750 T C 0.786 175.486 174.700 -0.000 0.000 1.048 750 T CA 0.515 62.615 62.100 -0.000 0.000 1.139 750 T CB -0.282 68.587 68.868 -0.000 0.000 0.874 750 T HN 0.515 8.755 8.240 -0.000 0.000 0.455 751 E N 0.000 120.200 120.200 -0.000 0.000 2.725 751 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 751 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 751 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 751 E HN 0.000 8.360 8.360 -0.000 0.000 0.440