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_F DATA FIRST_RESID 601 DATA SEQUENCE PPGPPGPPGP PGPPGPPGPP GPPGPPG 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 601 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 601 P C 0.000 177.300 177.300 -0.000 0.000 1.155 601 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 601 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 602 P HA 0.460 4.880 4.420 -0.000 0.000 0.267 602 P C 0.481 177.781 177.300 -0.000 0.000 1.200 602 P CA 0.138 63.238 63.100 -0.000 0.000 0.772 602 P CB 0.237 31.937 31.700 -0.000 0.000 0.855 603 G N 2.053 110.853 108.800 -0.000 0.000 2.653 603 G HA2 0.404 4.364 3.960 -0.000 0.000 0.265 603 G HA3 0.404 4.364 3.960 -0.000 0.000 0.265 603 G C -2.178 172.722 174.900 -0.000 0.000 1.237 603 G CA -0.807 44.293 45.100 -0.000 0.000 0.946 603 G HN 0.465 8.755 8.290 -0.000 0.000 0.522 604 P HA 0.345 4.765 4.420 -0.000 0.000 0.276 604 P C -2.429 174.871 177.300 -0.000 0.000 1.244 604 P CA -1.074 62.026 63.100 -0.000 0.000 0.801 604 P CB -0.143 31.557 31.700 -0.000 0.000 1.006 605 P HA 0.185 4.605 4.420 -0.000 0.000 0.268 605 P C 0.560 177.860 177.300 -0.000 0.000 1.208 605 P CA 0.105 63.205 63.100 -0.000 0.000 0.777 605 P CB 0.054 31.754 31.700 -0.000 0.000 0.875 606 G N 1.855 110.655 108.800 -0.000 0.000 2.621 606 G HA2 0.417 4.377 3.960 -0.000 0.000 0.271 606 G HA3 0.417 4.377 3.960 -0.000 0.000 0.271 606 G C -2.148 172.752 174.900 -0.000 0.000 1.236 606 G CA -0.772 44.328 45.100 -0.000 0.000 0.958 606 G HN 0.436 8.726 8.290 -0.000 0.000 0.512 607 P HA 0.339 4.759 4.420 -0.000 0.000 0.274 607 P C -2.435 174.865 177.300 -0.000 0.000 1.256 607 P CA -0.977 62.123 63.100 -0.000 0.000 0.795 607 P CB -0.267 31.433 31.700 -0.000 0.000 1.038 608 P HA 0.189 4.609 4.420 -0.000 0.000 0.268 608 P C 0.593 177.893 177.300 -0.000 0.000 1.208 608 P CA 0.029 63.129 63.100 -0.000 0.000 0.777 608 P CB -0.021 31.679 31.700 -0.000 0.000 0.875 609 G N 1.864 110.664 108.800 -0.000 0.000 2.611 609 G HA2 0.373 4.333 3.960 -0.000 0.000 0.273 609 G HA3 0.373 4.333 3.960 -0.000 0.000 0.273 609 G C -2.072 172.828 174.900 -0.000 0.000 1.305 609 G CA -0.718 44.382 45.100 -0.000 0.000 1.010 609 G HN 0.465 8.755 8.290 -0.000 0.000 0.509 610 P HA 0.319 4.739 4.420 -0.000 0.000 0.276 610 P C -2.337 174.963 177.300 -0.000 0.000 1.261 610 P CA -0.952 62.148 63.100 -0.000 0.000 0.800 610 P CB -0.122 31.578 31.700 -0.000 0.000 1.066 611 P HA 0.149 4.569 4.420 -0.000 0.000 0.269 611 P C 0.521 177.821 177.300 -0.000 0.000 1.209 611 P CA 0.101 63.201 63.100 -0.000 0.000 0.776 611 P CB 0.062 31.762 31.700 -0.000 0.000 0.876 612 G N 2.445 111.245 108.800 -0.000 0.000 2.653 612 G HA2 0.394 4.354 3.960 -0.000 0.000 0.265 612 G HA3 0.394 4.354 3.960 -0.000 0.000 0.265 612 G C -2.039 172.861 174.900 -0.000 0.000 1.237 612 G CA -0.780 44.320 45.100 -0.000 0.000 0.946 612 G HN 0.499 8.789 8.290 -0.000 0.000 0.522 613 P HA 0.342 4.762 4.420 -0.000 0.000 0.276 613 P C -2.474 174.826 177.300 -0.000 0.000 1.252 613 P CA -1.000 62.100 63.100 -0.000 0.000 0.802 613 P CB -0.087 31.613 31.700 -0.000 0.000 1.035 614 P HA 0.200 4.620 4.420 -0.000 0.000 0.269 614 P C 0.600 177.900 177.300 -0.000 0.000 1.215 614 P CA 0.034 63.134 63.100 -0.000 0.000 0.780 614 P CB 0.023 31.723 31.700 -0.000 0.000 0.898 615 G N 2.230 111.030 108.800 -0.000 0.000 2.683 615 G HA2 0.352 4.312 3.960 -0.000 0.000 0.260 615 G HA3 0.352 4.312 3.960 -0.000 0.000 0.260 615 G C -2.067 172.833 174.900 -0.000 0.000 1.238 615 G CA -0.730 44.370 45.100 -0.000 0.000 0.934 615 G HN 0.442 8.732 8.290 -0.000 0.000 0.534 616 P HA 0.306 4.726 4.420 -0.000 0.000 0.272 616 P C -2.374 174.926 177.300 -0.000 0.000 1.240 616 P CA -0.934 62.166 63.100 -0.000 0.000 0.791 616 P CB -0.406 31.294 31.700 -0.000 0.000 0.978 617 P HA 0.209 4.629 4.420 -0.000 0.000 0.269 617 P C 0.552 177.852 177.300 -0.000 0.000 1.215 617 P CA -0.025 63.075 63.100 -0.000 0.000 0.780 617 P CB 0.056 31.756 31.700 -0.000 0.000 0.898 618 G N 1.817 110.617 108.800 -0.000 0.000 2.653 618 G HA2 0.395 4.355 3.960 -0.000 0.000 0.265 618 G HA3 0.395 4.355 3.960 -0.000 0.000 0.265 618 G C -2.083 172.817 174.900 -0.000 0.000 1.237 618 G CA -0.741 44.359 45.100 -0.000 0.000 0.946 618 G HN 0.465 8.755 8.290 -0.000 0.000 0.522 619 P HA 0.346 4.766 4.420 -0.000 0.000 0.276 619 P C -2.444 174.856 177.300 -0.000 0.000 1.252 619 P CA -0.993 62.107 63.100 -0.000 0.000 0.802 619 P CB -0.153 31.547 31.700 -0.000 0.000 1.035 620 P HA 0.212 4.632 4.420 -0.000 0.000 0.269 620 P C 0.548 177.848 177.300 -0.000 0.000 1.215 620 P CA -0.026 63.074 63.100 -0.000 0.000 0.780 620 P CB 0.009 31.709 31.700 -0.000 0.000 0.898 621 G N 1.901 110.701 108.800 -0.000 0.000 2.683 621 G HA2 0.379 4.339 3.960 -0.000 0.000 0.260 621 G HA3 0.379 4.339 3.960 -0.000 0.000 0.260 621 G C -2.083 172.817 174.900 -0.000 0.000 1.238 621 G CA -0.712 44.388 45.100 -0.000 0.000 0.934 621 G HN 0.456 8.746 8.290 -0.000 0.000 0.534 622 P HA 0.356 4.776 4.420 -0.000 0.000 0.276 622 P C -2.459 174.841 177.300 -0.000 0.000 1.261 622 P CA -1.060 62.040 63.100 -0.000 0.000 0.800 622 P CB -0.263 31.437 31.700 -0.000 0.000 1.066 623 P HA 0.202 4.622 4.420 -0.000 0.000 0.269 623 P C 0.556 177.856 177.300 -0.000 0.000 1.215 623 P CA 0.001 63.101 63.100 -0.000 0.000 0.780 623 P CB -0.047 31.653 31.700 -0.000 0.000 0.898 624 G N 1.936 110.736 108.800 -0.000 0.000 2.683 624 G HA2 0.349 4.309 3.960 -0.000 0.000 0.260 624 G HA3 0.349 4.309 3.960 -0.000 0.000 0.260 624 G C -2.096 172.804 174.900 -0.000 0.000 1.238 624 G CA -0.722 44.378 45.100 -0.000 0.000 0.934 624 G HN 0.445 8.735 8.290 -0.000 0.000 0.534 625 P HA 0.310 4.730 4.420 -0.000 0.000 0.274 625 P C -2.411 174.889 177.300 -0.000 0.000 1.237 625 P CA -1.005 62.095 63.100 -0.000 0.000 0.793 625 P CB -0.308 31.392 31.700 -0.000 0.000 0.977 626 P HA 0.156 4.576 4.420 -0.000 0.000 0.267 626 P C -0.033 177.267 177.300 -0.000 0.000 1.200 626 P CA 0.124 63.224 63.100 -0.000 0.000 0.772 626 P CB 0.187 31.887 31.700 -0.000 0.000 0.855 627 G N 0.000 108.800 108.800 -0.000 0.000 5.446 627 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 627 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 627 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 627 G HN 0.000 8.290 8.290 -0.000 0.000 0.925