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 1u9e_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 2.747 123.970 121.223 -0.000 0.000 2.046 606 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 606 L C 1.917 178.787 176.870 -0.000 0.000 1.077 606 L CA 1.665 56.505 54.840 -0.000 0.000 0.747 606 L CB -0.245 41.814 42.059 -0.000 0.000 0.896 606 L HN 0.157 8.387 8.230 -0.000 0.000 0.432 607 V N 0.676 120.590 119.914 -0.000 0.000 2.427 607 V HA -0.290 3.830 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 1.893 64.193 62.300 -0.000 0.000 1.048 607 V CB -1.176 30.646 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 0.196 119.996 119.800 -0.000 0.000 2.167 608 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 608 Q C 2.139 178.139 176.000 -0.000 0.000 0.970 608 Q CA 1.602 57.405 55.803 -0.000 0.000 0.855 608 Q CB -0.439 28.299 28.738 -0.000 0.000 0.911 608 Q HN 0.529 8.799 8.270 -0.000 0.000 0.438 609 L N 0.382 121.605 121.223 -0.000 0.000 2.217 609 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 609 L C 2.195 179.065 176.870 -0.000 0.000 1.107 609 L CA 0.528 55.368 54.840 -0.000 0.000 0.783 609 L CB -0.135 41.924 42.059 -0.000 0.000 0.919 609 L HN 0.254 8.484 8.230 -0.000 0.000 0.442 610 L N -0.544 120.679 121.223 -0.000 0.000 2.395 610 L HA -0.056 4.284 4.340 -0.000 0.000 0.218 610 L C 1.826 178.696 176.870 -0.000 0.000 1.130 610 L CA 1.091 55.931 54.840 -0.000 0.000 0.826 610 L CB -0.304 41.755 42.059 -0.000 0.000 0.941 610 L HN 0.379 8.609 8.230 -0.000 0.000 0.451 611 T N -4.714 109.840 114.554 -0.000 0.000 3.182 611 T HA 0.172 4.522 4.350 -0.000 0.000 0.277 611 T C 0.399 175.099 174.700 -0.000 0.000 1.013 611 T CA -0.056 62.044 62.100 -0.000 0.000 0.900 611 T CB -0.037 68.831 68.868 -0.000 0.000 1.098 611 T HN 0.193 8.433 8.240 -0.000 0.000 0.543 612 T N -1.535 113.019 114.554 -0.000 0.000 2.894 612 T HA 0.672 5.022 4.350 -0.000 0.000 0.309 612 T C -0.728 173.972 174.700 -0.000 0.000 1.208 612 T CA -0.576 61.524 62.100 -0.000 0.000 1.016 612 T CB 2.071 70.939 68.868 -0.000 0.000 1.192 612 T HN 0.023 8.263 8.240 -0.000 0.000 0.491 613 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