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 2cuo_1_E DATA FIRST_RESID 501 DATA SEQUENCE PPGPPGPPGP PGPPGPPGPP GPPGPP 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 501 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 501 P C 0.000 177.300 177.300 -0.000 0.000 1.155 501 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 501 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 502 P HA 0.408 4.828 4.420 -0.000 0.000 0.269 502 P C 0.466 177.766 177.300 -0.000 0.000 1.209 502 P CA 0.191 63.291 63.100 -0.000 0.000 0.776 502 P CB 0.457 32.157 31.700 -0.000 0.000 0.876 503 G N 2.484 111.284 108.800 -0.000 0.000 2.653 503 G HA2 0.396 4.356 3.960 -0.000 0.000 0.265 503 G HA3 0.396 4.356 3.960 -0.000 0.000 0.265 503 G C -2.016 172.884 174.900 -0.000 0.000 1.237 503 G CA -0.802 44.298 45.100 -0.000 0.000 0.946 503 G HN 0.555 8.845 8.290 -0.000 0.000 0.522 504 P HA 0.354 4.774 4.420 -0.000 0.000 0.276 504 P C -2.483 174.817 177.300 -0.000 0.000 1.261 504 P CA -1.045 62.055 63.100 -0.000 0.000 0.800 504 P CB -0.131 31.569 31.700 -0.000 0.000 1.066 505 P HA 0.195 4.615 4.420 -0.000 0.000 0.267 505 P C 0.580 177.880 177.300 -0.000 0.000 1.200 505 P CA 0.076 63.176 63.100 -0.000 0.000 0.772 505 P CB -0.005 31.695 31.700 -0.000 0.000 0.855 506 G N 2.319 111.119 108.800 -0.000 0.000 2.611 506 G HA2 0.383 4.343 3.960 -0.000 0.000 0.273 506 G HA3 0.383 4.343 3.960 -0.000 0.000 0.273 506 G C -2.119 172.781 174.900 -0.000 0.000 1.305 506 G CA -0.765 44.334 45.100 -0.000 0.000 1.010 506 G HN 0.434 8.724 8.290 -0.000 0.000 0.509 507 P HA 0.304 4.724 4.420 -0.000 0.000 0.272 507 P C -2.366 174.934 177.300 -0.000 0.000 1.240 507 P CA -0.927 62.173 63.100 -0.000 0.000 0.791 507 P CB -0.413 31.287 31.700 -0.000 0.000 0.978 508 P HA 0.211 4.631 4.420 -0.000 0.000 0.269 508 P C 0.504 177.804 177.300 -0.000 0.000 1.215 508 P CA -0.006 63.094 63.100 -0.000 0.000 0.780 508 P CB 0.058 31.758 31.700 -0.000 0.000 0.898 509 G N 1.847 110.647 108.800 -0.000 0.000 2.651 509 G HA2 0.416 4.376 3.960 -0.000 0.000 0.260 509 G HA3 0.416 4.376 3.960 -0.000 0.000 0.260 509 G C -2.102 172.798 174.900 -0.000 0.000 1.216 509 G CA -0.774 44.327 45.100 -0.000 0.000 0.913 509 G HN 0.467 8.757 8.290 -0.000 0.000 0.535 510 P HA 0.333 4.753 4.420 -0.000 0.000 0.274 510 P C -2.429 174.871 177.300 -0.000 0.000 1.246 510 P CA -0.975 62.125 63.100 -0.000 0.000 0.795 510 P CB -0.120 31.580 31.700 -0.000 0.000 1.006 511 P HA 0.193 4.613 4.420 -0.000 0.000 0.269 511 P C 0.547 177.847 177.300 -0.000 0.000 1.215 511 P CA 0.004 63.104 63.100 -0.000 0.000 0.780 511 P CB -0.005 31.695 31.700 -0.000 0.000 0.898 512 G N 1.767 110.567 108.800 -0.000 0.000 2.684 512 G HA2 0.382 4.342 3.960 -0.000 0.000 0.255 512 G HA3 0.382 4.342 3.960 -0.000 0.000 0.255 512 G C -2.034 172.866 174.900 -0.000 0.000 1.219 512 G CA -0.716 44.384 45.100 -0.000 0.000 0.901 512 G HN 0.464 8.754 8.290 -0.000 0.000 0.548 513 P HA 0.339 4.759 4.420 -0.000 0.000 0.277 513 P C -2.466 174.834 177.300 -0.000 0.000 1.271 513 P CA -0.991 62.109 63.100 -0.000 0.000 0.795 513 P CB -0.335 31.365 31.700 -0.000 0.000 1.101 514 P HA 0.198 4.618 4.420 -0.000 0.000 0.269 514 P C 0.534 177.834 177.300 -0.000 0.000 1.215 514 P CA 0.049 63.149 63.100 -0.000 0.000 0.780 514 P CB -0.053 31.647 31.700 -0.000 0.000 0.898 515 G N 2.232 111.032 108.800 -0.000 0.000 2.683 515 G HA2 0.349 4.309 3.960 -0.000 0.000 0.260 515 G HA3 0.349 4.309 3.960 -0.000 0.000 0.260 515 G C -2.088 172.812 174.900 -0.000 0.000 1.238 515 G CA -0.730 44.370 45.100 -0.000 0.000 0.934 515 G HN 0.436 8.726 8.290 -0.000 0.000 0.534 516 P HA 0.314 4.734 4.420 -0.000 0.000 0.274 516 P C -2.416 174.884 177.300 -0.000 0.000 1.256 516 P CA -0.966 62.134 63.100 -0.000 0.000 0.795 516 P CB -0.328 31.372 31.700 -0.000 0.000 1.038 517 P HA 0.199 4.619 4.420 -0.000 0.000 0.269 517 P C 0.546 177.846 177.300 -0.000 0.000 1.215 517 P CA 0.016 63.116 63.100 -0.000 0.000 0.780 517 P CB 0.021 31.721 31.700 -0.000 0.000 0.898 518 G N 1.906 110.706 108.800 -0.000 0.000 2.653 518 G HA2 0.378 4.338 3.960 -0.000 0.000 0.265 518 G HA3 0.378 4.338 3.960 -0.000 0.000 0.265 518 G C -2.103 172.797 174.900 -0.000 0.000 1.237 518 G CA -0.743 44.357 45.100 -0.000 0.000 0.946 518 G HN 0.452 8.742 8.290 -0.000 0.000 0.522 519 P HA 0.325 4.745 4.420 -0.000 0.000 0.274 519 P C -2.452 174.848 177.300 -0.000 0.000 1.246 519 P CA -0.975 62.125 63.100 -0.000 0.000 0.795 519 P CB -0.209 31.491 31.700 -0.000 0.000 1.006 520 P HA 0.169 4.589 4.420 -0.000 0.000 0.268 520 P C 0.620 177.920 177.300 -0.000 0.000 1.208 520 P CA 0.092 63.192 63.100 -0.000 0.000 0.777 520 P CB -0.036 31.664 31.700 -0.000 0.000 0.875 521 G N 2.314 111.114 108.800 -0.000 0.000 2.683 521 G HA2 0.333 4.293 3.960 -0.000 0.000 0.260 521 G HA3 0.333 4.293 3.960 -0.000 0.000 0.260 521 G C -2.034 172.866 174.900 -0.000 0.000 1.238 521 G CA -0.708 44.392 45.100 -0.000 0.000 0.934 521 G HN 0.464 8.754 8.290 -0.000 0.000 0.534 522 P HA 0.310 4.730 4.420 -0.000 0.000 0.274 522 P C -2.294 175.006 177.300 -0.000 0.000 1.246 522 P CA -0.959 62.141 63.100 -0.000 0.000 0.795 522 P CB -0.022 31.678 31.700 -0.000 0.000 1.006 523 P HA 0.158 4.578 4.420 -0.000 0.000 0.269 523 P C 0.499 177.799 177.300 -0.000 0.000 1.215 523 P CA 0.063 63.163 63.100 -0.000 0.000 0.780 523 P CB 0.120 31.820 31.700 -0.000 0.000 0.898 524 G N 2.128 110.928 108.800 -0.000 0.000 2.651 524 G HA2 0.395 4.355 3.960 -0.000 0.000 0.260 524 G HA3 0.395 4.355 3.960 -0.000 0.000 0.260 524 G C -2.064 172.836 174.900 -0.000 0.000 1.216 524 G CA -0.801 44.299 45.100 -0.000 0.000 0.913 524 G HN 0.483 8.773 8.290 -0.000 0.000 0.535 525 P HA 0.302 4.722 4.420 -0.000 0.000 0.274 525 P C -2.000 175.300 177.300 -0.000 0.000 1.231 525 P CA -0.868 62.232 63.100 -0.000 0.000 0.790 525 P CB -0.281 31.419 31.700 -0.000 0.000 0.951 526 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 526 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 526 P CB 0.000 31.700 31.700 -0.000 0.000 0.726