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 3gyu_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 1.922 117.622 115.700 -0.000 0.000 3.336 743 S HA -0.109 4.361 4.470 -0.000 0.000 0.759 743 S C 0.844 175.444 174.600 -0.000 0.000 0.608 743 S CA 0.032 58.232 58.200 -0.000 0.000 1.491 743 S CB -0.648 62.552 63.200 -0.000 0.000 0.999 743 S HN 0.596 8.906 8.310 -0.000 0.000 0.929 744 L N 4.065 125.288 121.223 -0.000 0.000 2.079 744 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 744 L C 2.408 179.278 176.870 -0.000 0.000 1.081 744 L CA 1.902 56.742 54.840 -0.000 0.000 0.752 744 L CB -0.324 41.735 42.059 -0.000 0.000 0.896 744 L HN 0.826 9.056 8.230 -0.000 0.000 0.433 745 L N -0.046 121.177 121.223 -0.000 0.000 2.013 745 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 745 L C 2.510 179.380 176.870 -0.000 0.000 1.073 745 L CA 2.017 56.857 54.840 -0.000 0.000 0.753 745 L CB -0.763 41.296 42.059 -0.000 0.000 0.890 745 L HN 0.271 8.501 8.230 -0.000 0.000 0.432 746 Q N -0.615 119.185 119.800 -0.000 0.000 2.084 746 Q HA -0.224 4.116 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 1.973 57.776 55.803 -0.000 0.000 0.844 746 Q CB -0.250 28.488 28.738 -0.000 0.000 0.898 746 Q HN 0.678 8.948 8.270 -0.000 0.000 0.426 747 Q N -0.463 119.337 119.800 -0.000 0.000 2.084 747 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 747 Q C 2.159 178.159 176.000 -0.000 0.000 0.978 747 Q CA 1.451 57.254 55.803 -0.000 0.000 0.844 747 Q CB -0.145 28.593 28.738 -0.000 0.000 0.898 747 Q HN 0.390 8.660 8.270 -0.000 0.000 0.426 748 L N 0.347 121.570 121.223 -0.000 0.000 2.127 748 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 748 L C 2.229 179.099 176.870 -0.000 0.000 1.089 748 L CA 0.869 55.709 54.840 -0.000 0.000 0.757 748 L CB -0.320 41.739 42.059 -0.000 0.000 0.899 748 L HN 0.266 8.496 8.230 -0.000 0.000 0.434 749 L N -1.233 119.990 121.223 -0.000 0.000 2.023 749 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 749 L C 2.602 179.472 176.870 -0.000 0.000 1.073 749 L CA 1.484 56.324 54.840 -0.000 0.000 0.745 749 L CB -0.664 41.395 42.059 -0.000 0.000 0.900 749 L HN 0.238 8.468 8.230 -0.000 0.000 0.435 750 T N -0.539 114.015 114.554 -0.000 0.000 2.588 750 T HA -0.177 4.173 4.350 -0.000 0.000 0.261 750 T C 0.822 175.522 174.700 -0.000 0.000 1.069 750 T CA 0.972 63.072 62.100 -0.000 0.000 1.172 750 T CB -0.411 68.457 68.868 -0.000 0.000 0.863 750 T HN 0.494 8.734 8.240 -0.000 0.000 0.408 751 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