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_C DATA FIRST_RESID 301 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 301 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 301 P C 0.000 177.300 177.300 -0.000 0.000 1.155 301 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 301 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 302 P HA 0.491 4.911 4.420 -0.000 0.000 0.273 302 P C 0.513 177.813 177.300 -0.000 0.000 1.250 302 P CA -0.019 63.081 63.100 -0.000 0.000 0.793 302 P CB 0.173 31.873 31.700 -0.000 0.000 1.011 303 G N 0.378 109.178 108.800 -0.000 0.000 2.621 303 G HA2 0.464 4.424 3.960 -0.000 0.000 0.271 303 G HA3 0.464 4.424 3.960 -0.000 0.000 0.271 303 G C -2.115 172.785 174.900 -0.000 0.000 1.236 303 G CA -0.801 44.299 45.100 -0.000 0.000 0.958 303 G HN 0.547 8.837 8.290 -0.000 0.000 0.512 304 P HA 0.366 4.786 4.420 -0.000 0.000 0.277 304 P C -2.513 174.787 177.300 -0.000 0.000 1.271 304 P CA -1.012 62.088 63.100 -0.000 0.000 0.795 304 P CB -0.261 31.439 31.700 -0.000 0.000 1.101 305 P HA 0.182 4.602 4.420 -0.000 0.000 0.267 305 P C 0.554 177.854 177.300 -0.000 0.000 1.200 305 P CA 0.092 63.192 63.100 -0.000 0.000 0.772 305 P CB -0.064 31.636 31.700 -0.000 0.000 0.855 306 G N 2.469 111.269 108.800 -0.000 0.000 2.684 306 G HA2 0.326 4.286 3.960 -0.000 0.000 0.255 306 G HA3 0.326 4.286 3.960 -0.000 0.000 0.255 306 G C -2.079 172.821 174.900 -0.000 0.000 1.219 306 G CA -0.734 44.366 45.100 -0.000 0.000 0.901 306 G HN 0.442 8.732 8.290 -0.000 0.000 0.548 307 P HA 0.298 4.718 4.420 -0.000 0.000 0.274 307 P C -2.410 174.890 177.300 -0.000 0.000 1.237 307 P CA -0.955 62.145 63.100 -0.000 0.000 0.793 307 P CB -0.198 31.502 31.700 -0.000 0.000 0.977 308 P HA 0.178 4.598 4.420 -0.000 0.000 0.268 308 P C 0.587 177.887 177.300 -0.000 0.000 1.208 308 P CA 0.079 63.179 63.100 -0.000 0.000 0.777 308 P CB 0.063 31.763 31.700 -0.000 0.000 0.875 309 G N 1.859 110.659 108.800 -0.000 0.000 2.653 309 G HA2 0.409 4.369 3.960 -0.000 0.000 0.265 309 G HA3 0.409 4.369 3.960 -0.000 0.000 0.265 309 G C -2.145 172.755 174.900 -0.000 0.000 1.237 309 G CA -0.752 44.348 45.100 -0.000 0.000 0.946 309 G HN 0.434 8.724 8.290 -0.000 0.000 0.522 310 P HA 0.339 4.759 4.420 -0.000 0.000 0.276 310 P C -2.419 174.881 177.300 -0.000 0.000 1.261 310 P CA -1.003 62.097 63.100 -0.000 0.000 0.800 310 P CB -0.295 31.405 31.700 -0.000 0.000 1.066 311 P HA 0.178 4.598 4.420 -0.000 0.000 0.268 311 P C 0.609 177.909 177.300 -0.000 0.000 1.208 311 P CA 0.034 63.134 63.100 -0.000 0.000 0.777 311 P CB -0.032 31.668 31.700 -0.000 0.000 0.875 312 G N 1.928 110.728 108.800 -0.000 0.000 2.683 312 G HA2 0.357 4.317 3.960 -0.000 0.000 0.260 312 G HA3 0.357 4.317 3.960 -0.000 0.000 0.260 312 G C -2.063 172.837 174.900 -0.000 0.000 1.238 312 G CA -0.725 44.375 45.100 -0.000 0.000 0.934 312 G HN 0.467 8.757 8.290 -0.000 0.000 0.534 313 P HA 0.324 4.744 4.420 -0.000 0.000 0.274 313 P C -2.436 174.864 177.300 -0.000 0.000 1.246 313 P CA -0.980 62.120 63.100 -0.000 0.000 0.795 313 P CB -0.286 31.414 31.700 -0.000 0.000 1.006 314 P HA 0.204 4.624 4.420 -0.000 0.000 0.268 314 P C 0.539 177.839 177.300 -0.000 0.000 1.208 314 P CA 0.035 63.135 63.100 -0.000 0.000 0.777 314 P CB 0.033 31.733 31.700 -0.000 0.000 0.875 315 G N 2.102 110.902 108.800 -0.000 0.000 2.653 315 G HA2 0.412 4.372 3.960 -0.000 0.000 0.265 315 G HA3 0.412 4.372 3.960 -0.000 0.000 0.265 315 G C -2.115 172.785 174.900 -0.000 0.000 1.237 315 G CA -0.762 44.338 45.100 -0.000 0.000 0.946 315 G HN 0.450 8.740 8.290 -0.000 0.000 0.522 316 P HA 0.352 4.772 4.420 -0.000 0.000 0.276 316 P C -2.455 174.845 177.300 -0.000 0.000 1.252 316 P CA -1.012 62.088 63.100 -0.000 0.000 0.802 316 P CB -0.175 31.525 31.700 -0.000 0.000 1.035 317 P HA 0.214 4.634 4.420 -0.000 0.000 0.269 317 P C 0.572 177.872 177.300 -0.000 0.000 1.215 317 P CA -0.016 63.084 63.100 -0.000 0.000 0.780 317 P CB 0.024 31.724 31.700 -0.000 0.000 0.898 318 G N 2.013 110.813 108.800 -0.000 0.000 2.631 318 G HA2 0.367 4.327 3.960 -0.000 0.000 0.271 318 G HA3 0.367 4.327 3.960 -0.000 0.000 0.271 318 G C -2.094 172.806 174.900 -0.000 0.000 1.302 318 G CA -0.736 44.364 45.100 -0.000 0.000 1.002 318 G HN 0.445 8.735 8.290 -0.000 0.000 0.519 319 P HA 0.312 4.732 4.420 -0.000 0.000 0.274 319 P C -2.398 174.902 177.300 -0.000 0.000 1.246 319 P CA -0.969 62.131 63.100 -0.000 0.000 0.795 319 P CB -0.387 31.313 31.700 -0.000 0.000 1.006 320 P HA 0.204 4.624 4.420 -0.000 0.000 0.269 320 P C 0.572 177.872 177.300 -0.000 0.000 1.215 320 P CA 0.031 63.131 63.100 -0.000 0.000 0.780 320 P CB 0.081 31.780 31.700 -0.000 0.000 0.898 321 G N 1.983 110.783 108.800 -0.000 0.000 2.611 321 G HA2 0.416 4.376 3.960 -0.000 0.000 0.273 321 G HA3 0.416 4.376 3.960 -0.000 0.000 0.273 321 G C -2.111 172.789 174.900 -0.000 0.000 1.305 321 G CA -0.748 44.352 45.100 -0.000 0.000 1.010 321 G HN 0.461 8.751 8.290 -0.000 0.000 0.509 322 P HA 0.363 4.783 4.420 -0.000 0.000 0.276 322 P C -2.479 174.821 177.300 -0.000 0.000 1.261 322 P CA -0.993 62.107 63.100 -0.000 0.000 0.800 322 P CB -0.133 31.567 31.700 -0.000 0.000 1.066 323 P HA 0.218 4.638 4.420 -0.000 0.000 0.269 323 P C 0.525 177.825 177.300 -0.000 0.000 1.215 323 P CA -0.027 63.073 63.100 -0.000 0.000 0.780 323 P CB -0.023 31.677 31.700 -0.000 0.000 0.898 324 G N 1.855 110.655 108.800 -0.000 0.000 2.684 324 G HA2 0.394 4.354 3.960 -0.000 0.000 0.255 324 G HA3 0.394 4.354 3.960 -0.000 0.000 0.255 324 G C -2.120 172.780 174.900 -0.000 0.000 1.219 324 G CA -0.716 44.384 45.100 -0.000 0.000 0.901 324 G HN 0.444 8.734 8.290 -0.000 0.000 0.548 325 P HA 0.367 4.787 4.420 -0.000 0.000 0.277 325 P C -2.433 174.867 177.300 -0.000 0.000 1.271 325 P CA -1.104 61.996 63.100 -0.000 0.000 0.795 325 P CB -0.309 31.391 31.700 -0.000 0.000 1.101 326 P HA 0.179 4.599 4.420 -0.000 0.000 0.268 326 P C 0.003 177.303 177.300 -0.000 0.000 1.208 326 P CA 0.047 63.147 63.100 -0.000 0.000 0.777 326 P CB 0.017 31.717 31.700 -0.000 0.000 0.875 327 G N 0.000 108.800 108.800 -0.000 0.000 5.446 327 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 327 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 327 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 327 G HN 0.000 8.290 8.290 -0.000 0.000 0.925