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 1u3r_1_D DATA FIRST_RESID 605 DATA SEQUENCE KLVQLLTTT 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 605 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 605 K C 0.000 176.600 176.600 -0.000 0.000 0.988 605 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 605 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 606 L N 4.329 125.552 121.223 -0.000 0.000 2.017 606 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 606 L C 1.313 178.183 176.870 -0.000 0.000 1.073 606 L CA 1.955 56.795 54.840 -0.000 0.000 0.745 606 L CB -0.364 41.695 42.059 -0.000 0.000 0.894 606 L HN 0.636 8.866 8.230 -0.000 0.000 0.432 607 V N -0.199 119.715 119.914 -0.000 0.000 2.392 607 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 607 V C 2.604 178.698 176.094 -0.000 0.000 1.059 607 V CA 2.051 64.351 62.300 -0.000 0.000 1.051 607 V CB -0.729 31.094 31.823 -0.000 0.000 0.658 607 V HN 0.576 8.766 8.190 -0.000 0.000 0.455 608 Q N -0.468 119.332 119.800 -0.000 0.000 1.993 608 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 608 Q C 2.365 178.365 176.000 -0.000 0.000 0.984 608 Q CA 1.771 57.574 55.803 -0.000 0.000 0.837 608 Q CB -0.305 28.433 28.738 -0.000 0.000 0.902 608 Q HN 0.528 8.798 8.270 -0.000 0.000 0.423 609 L N 0.467 121.690 121.223 -0.000 0.000 2.043 609 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 609 L C 2.408 179.278 176.870 -0.000 0.000 1.075 609 L CA 1.019 55.859 54.840 -0.000 0.000 0.752 609 L CB -0.488 41.572 42.059 -0.000 0.000 0.891 609 L HN 0.299 8.529 8.230 -0.000 0.000 0.432 610 L N -0.638 120.585 121.223 -0.000 0.000 2.046 610 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 610 L C 2.600 179.470 176.870 -0.000 0.000 1.077 610 L CA 2.081 56.921 54.840 -0.000 0.000 0.747 610 L CB -0.529 41.530 42.059 -0.000 0.000 0.896 610 L HN 0.509 8.739 8.230 -0.000 0.000 0.432 611 T N -7.767 106.787 114.554 -0.000 0.000 2.978 611 T HA 0.004 4.354 4.350 -0.000 0.000 0.248 611 T C 1.577 176.277 174.700 -0.000 0.000 1.018 611 T CA 0.465 62.565 62.100 -0.000 0.000 1.026 611 T CB 0.150 69.018 68.868 -0.000 0.000 1.032 611 T HN -0.017 8.223 8.240 -0.000 0.000 0.485 612 T N 2.494 117.048 114.554 -0.000 0.000 3.081 612 T HA 0.223 4.573 4.350 -0.000 0.000 0.255 612 T C 0.422 175.122 174.700 -0.000 0.000 1.113 612 T CA 0.760 62.860 62.100 -0.000 0.000 1.082 612 T CB -0.049 68.819 68.868 -0.000 0.000 0.939 612 T HN 0.639 8.879 8.240 -0.000 0.000 0.506 613 T N 0.000 114.554 114.554 -0.000 0.000 3.816 613 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 613 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 613 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 613 T HN 0.000 8.240 8.240 -0.000 0.000 0.658