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 1yy4_1_C 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 1.746 122.969 121.223 -0.000 0.000 2.012 606 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 606 L C 1.646 178.516 176.870 -0.000 0.000 1.073 606 L CA 1.824 56.664 54.840 -0.000 0.000 0.748 606 L CB -0.406 41.653 42.059 -0.000 0.000 0.891 606 L HN 0.102 8.332 8.230 -0.000 0.000 0.431 607 V N 0.571 120.485 119.914 -0.000 0.000 2.427 607 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 607 V C 2.651 178.745 176.094 -0.000 0.000 1.051 607 V CA 1.907 64.207 62.300 -0.000 0.000 1.048 607 V CB -1.022 30.801 31.823 -0.000 0.000 0.666 607 V HN 0.745 8.935 8.190 -0.000 0.000 0.456 608 Q N 0.054 119.854 119.800 -0.000 0.000 2.119 608 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 608 Q C 2.140 178.140 176.000 -0.000 0.000 0.972 608 Q CA 1.551 57.354 55.803 -0.000 0.000 0.847 608 Q CB -0.444 28.294 28.738 -0.000 0.000 0.903 608 Q HN 0.512 8.782 8.270 -0.000 0.000 0.433 609 L N 0.373 121.596 121.223 -0.000 0.000 2.291 609 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 609 L C 2.224 179.094 176.870 -0.000 0.000 1.120 609 L CA 0.517 55.357 54.840 -0.000 0.000 0.799 609 L CB -0.143 41.916 42.059 -0.000 0.000 0.925 609 L HN 0.259 8.489 8.230 -0.000 0.000 0.446 610 L N -0.613 120.610 121.223 -0.000 0.000 2.240 610 L HA -0.081 4.259 4.340 -0.000 0.000 0.211 610 L C 2.295 179.165 176.870 -0.000 0.000 1.106 610 L CA 1.386 56.226 54.840 -0.000 0.000 0.793 610 L CB -0.285 41.774 42.059 -0.000 0.000 0.927 610 L HN 0.390 8.620 8.230 -0.000 0.000 0.446 611 T N -4.868 109.686 114.554 -0.000 0.000 3.069 611 T HA 0.100 4.450 4.350 -0.000 0.000 0.252 611 T C 0.597 175.297 174.700 -0.000 0.000 1.053 611 T CA 0.145 62.245 62.100 -0.000 0.000 0.964 611 T CB -0.151 68.717 68.868 -0.000 0.000 1.005 611 T HN 0.259 8.499 8.240 -0.000 0.000 0.532 612 T N -1.284 113.270 114.554 -0.000 0.000 2.896 612 T HA 0.699 5.049 4.350 -0.000 0.000 0.297 612 T C -0.787 173.913 174.700 -0.000 0.000 1.108 612 T CA -0.609 61.491 62.100 -0.000 0.000 1.004 612 T CB 2.250 71.118 68.868 -0.000 0.000 1.159 612 T HN 0.055 8.295 8.240 -0.000 0.000 0.499 613 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