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 1syq_1_B DATA FIRST_RESID 607 DATA SEQUENCE PLLQAAKGLA GAVSELLRSA QPASA 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 607 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 607 P C 0.000 177.300 177.300 -0.000 0.000 1.155 607 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 607 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 608 L N 1.038 122.261 121.223 -0.000 0.000 2.013 608 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 608 L C 1.892 178.762 176.870 -0.000 0.000 1.073 608 L CA 1.928 56.768 54.840 -0.000 0.000 0.753 608 L CB -0.808 41.252 42.059 -0.000 0.000 0.890 608 L HN 0.514 8.744 8.230 -0.000 0.000 0.432 609 L N -0.979 120.244 121.223 -0.000 0.000 2.042 609 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 609 L C 2.614 179.484 176.870 -0.000 0.000 1.076 609 L CA 1.771 56.611 54.840 -0.000 0.000 0.749 609 L CB -0.716 41.343 42.059 -0.000 0.000 0.893 609 L HN 0.409 8.639 8.230 -0.000 0.000 0.432 610 Q N -0.783 119.017 119.800 -0.000 0.000 2.119 610 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 610 Q C 2.219 178.219 176.000 -0.000 0.000 0.972 610 Q CA 1.677 57.480 55.803 -0.000 0.000 0.847 610 Q CB -0.295 28.443 28.738 -0.000 0.000 0.903 610 Q HN 0.461 8.731 8.270 -0.000 0.000 0.433 611 A N 0.031 122.851 122.820 -0.000 0.000 1.933 611 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 611 A C 2.202 179.786 177.584 -0.000 0.000 1.175 611 A CA 1.773 53.810 52.037 -0.000 0.000 0.628 611 A CB -0.919 18.081 19.000 -0.000 0.000 0.814 611 A HN 0.467 8.617 8.150 -0.000 0.000 0.444 612 A N -0.574 122.246 122.820 -0.000 0.000 1.970 612 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 612 A C 2.066 179.650 177.584 -0.000 0.000 1.170 612 A CA 1.480 53.517 52.037 -0.000 0.000 0.645 612 A CB -0.292 18.708 19.000 -0.000 0.000 0.816 612 A HN 0.505 8.655 8.150 -0.000 0.000 0.447 613 K N -0.609 119.791 120.400 -0.000 0.000 2.097 613 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 613 K C 2.061 178.661 176.600 -0.000 0.000 1.050 613 K CA 1.028 57.315 56.287 -0.000 0.000 0.938 613 K CB -0.312 32.188 32.500 -0.000 0.000 0.718 613 K HN 0.464 8.714 8.250 -0.000 0.000 0.442 614 G N 1.251 110.051 108.800 -0.000 0.000 2.403 614 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 614 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 614 G C 1.388 176.288 174.900 -0.000 0.000 1.154 614 G CA 0.314 45.414 45.100 -0.000 0.000 0.784 614 G HN 0.146 8.436 8.290 -0.000 0.000 0.538 615 L N 1.382 122.605 121.223 -0.000 0.000 2.072 615 L HA 0.273 4.613 4.340 -0.000 0.000 0.205 615 L C 3.005 179.875 176.870 -0.000 0.000 1.079 615 L CA 2.032 56.872 54.840 -0.000 0.000 0.752 615 L CB -0.837 41.222 42.059 -0.000 0.000 0.906 615 L HN 0.210 8.440 8.230 -0.000 0.000 0.436 616 A N -0.325 122.495 122.820 -0.000 0.000 1.908 616 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 616 A C 2.351 179.935 177.584 -0.000 0.000 1.181 616 A CA 1.690 53.727 52.037 -0.000 0.000 0.627 616 A CB -1.654 17.346 19.000 -0.000 0.000 0.818 616 A HN 0.537 8.687 8.150 -0.000 0.000 0.445 617 G N -0.528 108.272 108.800 -0.000 0.000 2.446 617 G HA2 -0.041 3.920 3.960 -0.000 0.000 0.217 617 G HA3 -0.041 3.920 3.960 -0.000 0.000 0.217 617 G C 1.770 176.670 174.900 -0.000 0.000 1.168 617 G CA 1.626 46.726 45.100 -0.000 0.000 0.771 617 G HN 0.848 9.138 8.290 -0.000 0.000 0.551 618 A N -0.020 122.800 122.820 -0.000 0.000 1.902 618 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 618 A C 2.609 180.193 177.584 -0.000 0.000 1.181 618 A CA 1.853 53.890 52.037 -0.000 0.000 0.623 618 A CB -0.598 18.402 19.000 -0.000 0.000 0.818 618 A HN 0.275 8.425 8.150 -0.000 0.000 0.443 619 V N -0.027 119.887 119.914 -0.000 0.000 2.343 619 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 619 V C 2.775 178.869 176.094 -0.000 0.000 1.051 619 V CA 2.259 64.559 62.300 -0.000 0.000 1.036 619 V CB -0.828 30.995 31.823 -0.000 0.000 0.654 619 V HN 0.562 8.752 8.190 -0.000 0.000 0.451 620 S N -0.377 115.323 115.700 -0.000 0.000 2.359 620 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 620 S C 1.961 176.561 174.600 -0.000 0.000 1.035 620 S CA 1.404 59.604 58.200 -0.000 0.000 1.018 620 S CB -0.318 62.882 63.200 -0.000 0.000 0.876 620 S HN 0.620 8.930 8.310 -0.000 0.000 0.448 621 E N 0.991 121.191 120.200 -0.000 0.000 2.077 621 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 621 E C 2.153 178.753 176.600 -0.000 0.000 0.989 621 E CA 0.657 57.057 56.400 -0.000 0.000 0.800 621 E CB -0.529 29.171 29.700 -0.000 0.000 0.746 621 E HN 0.370 8.730 8.360 -0.000 0.000 0.452 622 L N 0.964 122.187 121.223 -0.000 0.000 2.017 622 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 622 L C 2.298 179.168 176.870 -0.000 0.000 1.073 622 L CA 1.492 56.332 54.840 -0.000 0.000 0.745 622 L CB -0.591 41.468 42.059 -0.000 0.000 0.894 622 L HN 0.049 8.279 8.230 -0.000 0.000 0.432 623 L N -0.672 120.551 121.223 -0.000 0.000 2.083 623 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 623 L C 2.835 179.705 176.870 -0.000 0.000 1.083 623 L CA 1.138 55.978 54.840 -0.000 0.000 0.752 623 L CB -0.654 41.405 42.059 -0.000 0.000 0.899 623 L HN 0.325 8.555 8.230 -0.000 0.000 0.433 624 R N 0.023 120.523 120.500 -0.000 0.000 2.075 624 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 624 R C 2.213 178.513 176.300 -0.000 0.000 1.126 624 R CA 1.721 57.821 56.100 -0.000 0.000 0.963 624 R CB -0.234 30.066 30.300 -0.000 0.000 0.858 624 R HN 0.275 8.545 8.270 -0.000 0.000 0.435 625 S N 0.457 116.157 115.700 -0.000 0.000 2.447 625 S HA -0.023 4.447 4.470 -0.000 0.000 0.233 625 S C 1.796 176.396 174.600 -0.000 0.000 1.006 625 S CA 0.857 59.057 58.200 -0.000 0.000 0.957 625 S CB 0.037 63.237 63.200 -0.000 0.000 0.773 625 S HN 0.484 8.794 8.310 -0.000 0.000 0.507 626 A N 0.937 123.757 122.820 -0.000 0.000 2.119 626 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 626 A C 0.992 178.576 177.584 -0.000 0.000 1.153 626 A CA 0.313 52.350 52.037 -0.000 0.000 0.692 626 A CB -0.205 18.795 19.000 -0.000 0.000 0.799 626 A HN 0.507 8.657 8.150 -0.000 0.000 0.458 627 Q N 1.328 121.128 119.800 -0.000 0.000 2.337 627 Q HA 0.222 4.562 4.340 -0.000 0.000 0.270 627 Q C -2.102 173.898 176.000 -0.000 0.000 1.002 627 Q CA -1.756 54.047 55.803 -0.000 0.000 0.888 627 Q CB 0.292 29.030 28.738 -0.000 0.000 1.222 627 Q HN 0.354 8.624 8.270 -0.000 0.000 0.400 628 P HA -0.056 4.364 4.420 -0.000 0.000 0.267 628 P C -1.341 175.959 177.300 -0.000 0.000 1.201 628 P CA 0.050 63.150 63.100 -0.000 0.000 0.775 628 P CB 0.546 32.246 31.700 -0.000 0.000 0.854 629 A N 1.568 124.388 122.820 -0.000 0.000 2.582 629 A HA 0.466 4.786 4.320 -0.000 0.000 0.336 629 A C 0.352 177.936 177.584 -0.000 0.000 1.445 629 A CA -0.307 51.730 52.037 -0.000 0.000 0.997 629 A CB -0.316 18.684 19.000 -0.000 0.000 1.148 629 A HN 0.504 8.654 8.150 -0.000 0.000 0.514 630 S N 1.624 117.324 115.700 -0.000 0.000 2.536 630 S HA 0.938 5.408 4.470 -0.000 0.000 0.298 630 S C -0.324 174.276 174.600 -0.000 0.000 1.083 630 S CA 0.391 58.591 58.200 -0.000 0.000 0.995 630 S CB 1.475 64.675 63.200 -0.000 0.000 1.058 630 S HN 2.369 10.679 8.310 -0.000 0.000 0.488 631 A N 0.000 122.820 122.820 -0.000 0.000 0.000 631 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 631 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 631 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 631 A HN 0.000 8.150 8.150 -0.000 0.000 0.000