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_D DATA FIRST_RESID 401 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 401 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 401 P C 0.000 177.300 177.300 -0.000 0.000 1.155 401 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 401 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 402 P HA 0.516 4.936 4.420 -0.000 0.000 0.274 402 P C 0.349 177.649 177.300 -0.000 0.000 1.246 402 P CA -0.063 63.037 63.100 -0.000 0.000 0.795 402 P CB 0.193 31.893 31.700 -0.000 0.000 1.006 403 G N 0.951 109.751 108.800 -0.000 0.000 2.616 403 G HA2 0.465 4.425 3.960 -0.000 0.000 0.268 403 G HA3 0.465 4.425 3.960 -0.000 0.000 0.268 403 G C -2.198 172.702 174.900 -0.000 0.000 1.213 403 G CA -0.843 44.257 45.100 -0.000 0.000 0.926 403 G HN 0.482 8.772 8.290 -0.000 0.000 0.523 404 P HA 0.327 4.747 4.420 -0.000 0.000 0.274 404 P C -2.303 174.997 177.300 -0.000 0.000 1.237 404 P CA -1.000 62.100 63.100 -0.000 0.000 0.793 404 P CB -0.285 31.415 31.700 -0.000 0.000 0.977 405 P HA 0.212 4.632 4.420 -0.000 0.000 0.270 405 P C 0.531 177.831 177.300 -0.000 0.000 1.223 405 P CA -0.072 63.028 63.100 -0.000 0.000 0.785 405 P CB 0.090 31.790 31.700 -0.000 0.000 0.923 406 G N 1.574 110.374 108.800 -0.000 0.000 2.684 406 G HA2 0.384 4.344 3.960 -0.000 0.000 0.255 406 G HA3 0.384 4.344 3.960 -0.000 0.000 0.255 406 G C -2.057 172.843 174.900 -0.000 0.000 1.219 406 G CA -0.705 44.395 45.100 -0.000 0.000 0.901 406 G HN 0.474 8.764 8.290 -0.000 0.000 0.548 407 P HA 0.355 4.775 4.420 -0.000 0.000 0.277 407 P C -2.471 174.829 177.300 -0.000 0.000 1.271 407 P CA -1.056 62.044 63.100 -0.000 0.000 0.795 407 P CB -0.241 31.459 31.700 -0.000 0.000 1.101 408 P HA 0.193 4.613 4.420 -0.000 0.000 0.269 408 P C 0.568 177.868 177.300 -0.000 0.000 1.215 408 P CA 0.033 63.133 63.100 -0.000 0.000 0.780 408 P CB -0.063 31.637 31.700 -0.000 0.000 0.898 409 G N 2.116 110.916 108.800 -0.000 0.000 2.683 409 G HA2 0.331 4.291 3.960 -0.000 0.000 0.260 409 G HA3 0.331 4.291 3.960 -0.000 0.000 0.260 409 G C -2.061 172.839 174.900 -0.000 0.000 1.238 409 G CA -0.708 44.392 45.100 -0.000 0.000 0.934 409 G HN 0.451 8.741 8.290 -0.000 0.000 0.534 410 P HA 0.319 4.739 4.420 -0.000 0.000 0.274 410 P C -2.450 174.850 177.300 -0.000 0.000 1.246 410 P CA -1.000 62.099 63.100 -0.000 0.000 0.795 410 P CB -0.240 31.460 31.700 -0.000 0.000 1.006 411 P HA 0.195 4.615 4.420 -0.000 0.000 0.269 411 P C 0.575 177.875 177.300 -0.000 0.000 1.215 411 P CA 0.058 63.158 63.100 -0.000 0.000 0.780 411 P CB 0.052 31.752 31.700 -0.000 0.000 0.898 412 G N 2.232 111.032 108.800 -0.000 0.000 2.653 412 G HA2 0.375 4.335 3.960 -0.000 0.000 0.265 412 G HA3 0.375 4.335 3.960 -0.000 0.000 0.265 412 G C -2.087 172.813 174.900 -0.000 0.000 1.237 412 G CA -0.741 44.359 45.100 -0.000 0.000 0.946 412 G HN 0.451 8.741 8.290 -0.000 0.000 0.522 413 P HA 0.335 4.755 4.420 -0.000 0.000 0.276 413 P C -2.458 174.842 177.300 -0.000 0.000 1.252 413 P CA -0.974 62.126 63.100 -0.000 0.000 0.802 413 P CB -0.141 31.559 31.700 -0.000 0.000 1.035 414 P HA 0.176 4.596 4.420 -0.000 0.000 0.268 414 P C 0.609 177.909 177.300 -0.000 0.000 1.208 414 P CA 0.042 63.142 63.100 -0.000 0.000 0.777 414 P CB -0.034 31.666 31.700 -0.000 0.000 0.875 415 G N 1.978 110.778 108.800 -0.000 0.000 2.683 415 G HA2 0.366 4.326 3.960 -0.000 0.000 0.260 415 G HA3 0.366 4.326 3.960 -0.000 0.000 0.260 415 G C -2.073 172.827 174.900 -0.000 0.000 1.238 415 G CA -0.729 44.371 45.100 -0.000 0.000 0.934 415 G HN 0.466 8.756 8.290 -0.000 0.000 0.534 416 P HA 0.313 4.733 4.420 -0.000 0.000 0.276 416 P C -2.328 174.972 177.300 -0.000 0.000 1.261 416 P CA -0.956 62.144 63.100 -0.000 0.000 0.800 416 P CB -0.103 31.597 31.700 -0.000 0.000 1.066 417 P HA 0.154 4.574 4.420 -0.000 0.000 0.269 417 P C 0.516 177.816 177.300 -0.000 0.000 1.215 417 P CA 0.092 63.192 63.100 -0.000 0.000 0.780 417 P CB 0.078 31.778 31.700 -0.000 0.000 0.898 418 G N 2.263 111.063 108.800 -0.000 0.000 2.653 418 G HA2 0.415 4.375 3.960 -0.000 0.000 0.265 418 G HA3 0.415 4.375 3.960 -0.000 0.000 0.265 418 G C -2.070 172.830 174.900 -0.000 0.000 1.237 418 G CA -0.782 44.318 45.100 -0.000 0.000 0.946 418 G HN 0.483 8.773 8.290 -0.000 0.000 0.522 419 P HA 0.350 4.770 4.420 -0.000 0.000 0.276 419 P C -2.467 174.833 177.300 -0.000 0.000 1.252 419 P CA -1.033 62.067 63.100 -0.000 0.000 0.802 419 P CB -0.197 31.503 31.700 -0.000 0.000 1.035 420 P HA 0.196 4.616 4.420 -0.000 0.000 0.267 420 P C 0.610 177.910 177.300 -0.000 0.000 1.200 420 P CA 0.052 63.152 63.100 -0.000 0.000 0.772 420 P CB 0.007 31.707 31.700 -0.000 0.000 0.855 421 G N 2.466 111.266 108.800 -0.000 0.000 2.683 421 G HA2 0.345 4.305 3.960 -0.000 0.000 0.260 421 G HA3 0.345 4.305 3.960 -0.000 0.000 0.260 421 G C -2.063 172.837 174.900 -0.000 0.000 1.238 421 G CA -0.735 44.365 45.100 -0.000 0.000 0.934 421 G HN 0.453 8.743 8.290 -0.000 0.000 0.534 422 P HA 0.299 4.719 4.420 -0.000 0.000 0.274 422 P C -2.338 174.962 177.300 -0.000 0.000 1.246 422 P CA -0.946 62.154 63.100 -0.000 0.000 0.795 422 P CB -0.303 31.397 31.700 -0.000 0.000 1.006 423 P HA 0.172 4.592 4.420 -0.000 0.000 0.269 423 P C 0.574 177.874 177.300 -0.000 0.000 1.215 423 P CA 0.045 63.145 63.100 -0.000 0.000 0.780 423 P CB 0.040 31.740 31.700 -0.000 0.000 0.898 424 G N 1.985 110.785 108.800 -0.000 0.000 2.684 424 G HA2 0.387 4.347 3.960 -0.000 0.000 0.255 424 G HA3 0.387 4.347 3.960 -0.000 0.000 0.255 424 G C -2.023 172.877 174.900 -0.000 0.000 1.219 424 G CA -0.727 44.373 45.100 -0.000 0.000 0.901 424 G HN 0.484 8.774 8.290 -0.000 0.000 0.548 425 P HA 0.356 4.776 4.420 -0.000 0.000 0.276 425 P C -2.139 175.161 177.300 -0.000 0.000 1.261 425 P CA -0.892 62.208 63.100 -0.000 0.000 0.800 425 P CB -0.226 31.474 31.700 -0.000 0.000 1.066 426 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 426 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 426 P CB 0.000 31.700 31.700 -0.000 0.000 0.726