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 1x76_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 1.670 122.893 121.223 -0.000 0.000 2.017 606 L HA 0.063 4.403 4.340 -0.000 0.000 0.208 606 L C 1.709 178.579 176.870 -0.000 0.000 1.073 606 L CA 2.081 56.921 54.840 -0.000 0.000 0.745 606 L CB -0.632 41.427 42.059 -0.000 0.000 0.894 606 L HN 0.145 8.375 8.230 -0.000 0.000 0.432 607 V N -0.280 119.633 119.914 -0.000 0.000 2.407 607 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 607 V C 2.592 178.686 176.094 -0.000 0.000 1.055 607 V CA 1.978 64.278 62.300 -0.000 0.000 1.049 607 V CB -0.739 31.084 31.823 -0.000 0.000 0.662 607 V HN 0.572 8.762 8.190 -0.000 0.000 0.455 608 Q N -0.408 119.392 119.800 -0.000 0.000 2.050 608 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 608 Q C 2.340 178.340 176.000 -0.000 0.000 0.980 608 Q CA 1.621 57.424 55.803 -0.000 0.000 0.840 608 Q CB -0.259 28.479 28.738 -0.000 0.000 0.898 608 Q HN 0.533 8.803 8.270 -0.000 0.000 0.424 609 L N 0.290 121.513 121.223 -0.000 0.000 2.083 609 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 609 L C 2.315 179.185 176.870 -0.000 0.000 1.083 609 L CA 0.837 55.677 54.840 -0.000 0.000 0.752 609 L CB -0.325 41.734 42.059 -0.000 0.000 0.899 609 L HN 0.259 8.489 8.230 -0.000 0.000 0.433 610 L N -0.674 120.549 121.223 -0.000 0.000 2.056 610 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 610 L C 2.628 179.498 176.870 -0.000 0.000 1.078 610 L CA 1.963 56.803 54.840 -0.000 0.000 0.749 610 L CB -0.472 41.587 42.059 -0.000 0.000 0.901 610 L HN 0.470 8.700 8.230 -0.000 0.000 0.433 611 T N -7.440 107.114 114.554 -0.000 0.000 3.000 611 T HA 0.003 4.353 4.350 -0.000 0.000 0.248 611 T C 1.601 176.301 174.700 -0.000 0.000 1.034 611 T CA 0.585 62.685 62.100 -0.000 0.000 1.060 611 T CB 0.186 69.053 68.868 -0.000 0.000 0.983 611 T HN -0.005 8.235 8.240 -0.000 0.000 0.482 612 T N 2.010 116.564 114.554 -0.000 0.000 3.037 612 T HA 0.231 4.581 4.350 -0.000 0.000 0.251 612 T C 0.636 175.336 174.700 -0.000 0.000 1.079 612 T CA 0.486 62.586 62.100 -0.000 0.000 1.067 612 T CB 0.106 68.974 68.868 -0.000 0.000 0.948 612 T HN 0.459 8.699 8.240 -0.000 0.000 0.496 613 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