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 1pu9_1_B DATA FIRST_RESID 307 DATA SEQUENCE ARKSTGGKAP RKQLA 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 307 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 307 A C 0.000 177.584 177.584 -0.000 0.000 1.274 307 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 307 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 308 R N 1.202 121.702 120.500 -0.000 0.000 2.568 308 R HA 0.517 4.857 4.340 -0.000 0.000 0.254 308 R C -0.094 176.206 176.300 -0.000 0.000 0.925 308 R CA 0.498 56.598 56.100 -0.000 0.000 1.025 308 R CB 0.667 30.967 30.300 -0.000 0.000 1.428 308 R HN 0.299 8.569 8.270 -0.000 0.000 0.573 309 K N 0.423 120.823 120.400 -0.000 0.000 2.426 309 K HA 0.213 4.533 4.320 -0.000 0.000 0.332 309 K C -1.865 174.735 176.600 -0.000 0.000 1.275 309 K CA -0.121 56.166 56.287 -0.000 0.000 1.121 309 K CB 1.552 34.052 32.500 -0.000 0.000 1.395 309 K HN 0.092 8.342 8.250 -0.000 0.000 0.468 310 S N 0.957 116.657 115.700 -0.000 0.000 2.605 310 S HA 0.246 4.716 4.470 -0.000 0.000 0.324 310 S C -0.255 174.345 174.600 -0.000 0.000 0.978 310 S CA 0.396 58.596 58.200 -0.000 0.000 0.864 310 S CB 1.202 64.402 63.200 -0.000 0.000 1.095 310 S HN 0.809 9.119 8.310 -0.000 0.000 0.460 311 T N 1.667 116.221 114.554 -0.000 0.000 3.792 311 T HA 0.509 4.859 4.350 -0.000 0.000 0.290 311 T C 0.736 175.436 174.700 -0.000 0.000 0.946 311 T CA 1.014 63.114 62.100 -0.000 0.000 1.172 311 T CB -0.026 68.842 68.868 -0.000 0.000 1.095 311 T HN 2.296 10.536 8.240 -0.000 0.000 0.453 312 G N 0.702 109.502 108.800 -0.000 0.000 2.740 312 G HA2 0.438 4.398 3.960 -0.000 0.000 0.267 312 G HA3 0.438 4.398 3.960 -0.000 0.000 0.267 312 G C 0.031 174.931 174.900 -0.000 0.000 0.971 312 G CA -0.162 44.938 45.100 -0.000 0.000 1.288 312 G HN 1.335 9.625 8.290 -0.000 0.000 0.615 313 G N 0.210 109.010 108.800 -0.000 0.000 2.696 313 G HA2 0.734 4.694 3.960 -0.000 0.000 0.295 313 G HA3 0.734 4.694 3.960 -0.000 0.000 0.295 313 G C 0.135 175.035 174.900 -0.000 0.000 1.398 313 G CA -0.630 44.471 45.100 -0.000 0.000 0.920 313 G HN 0.453 8.743 8.290 -0.000 0.000 0.492 314 K N -0.164 120.236 120.400 -0.000 0.000 3.018 314 K HA 0.615 4.935 4.320 -0.000 0.000 0.341 314 K C 0.933 177.533 176.600 -0.000 0.000 1.018 314 K CA 0.252 56.539 56.287 -0.000 0.000 1.146 314 K CB 0.375 32.875 32.500 -0.000 0.000 1.160 314 K HN 0.870 9.120 8.250 -0.000 0.000 0.471 315 A N -1.043 121.777 122.820 -0.000 0.000 2.407 315 A HA 0.097 4.417 4.320 -0.000 0.000 0.191 315 A C -2.408 175.176 177.584 -0.000 0.000 2.583 315 A CA -0.517 51.520 52.037 -0.000 0.000 1.367 315 A CB -1.030 17.970 19.000 -0.000 0.000 0.898 315 A HN 0.462 8.612 8.150 -0.000 0.000 0.446 316 P HA 0.145 4.565 4.420 -0.000 0.000 0.253 316 P C -0.613 176.687 177.300 -0.000 0.000 1.170 316 P CA 0.807 63.907 63.100 -0.000 0.000 0.806 316 P CB -0.082 31.617 31.700 -0.000 0.000 0.775 317 R N 4.780 125.280 120.500 -0.000 0.000 2.358 317 R HA 0.178 4.518 4.340 -0.000 0.000 0.309 317 R C -0.230 176.070 176.300 -0.000 0.000 1.026 317 R CA -0.889 55.211 56.100 -0.000 0.000 0.909 317 R CB 1.312 31.612 30.300 -0.000 0.000 1.153 317 R HN 0.479 8.749 8.270 -0.000 0.000 0.515 318 K N 1.516 121.916 120.400 -0.000 0.000 6.012 318 K HA -0.246 4.074 4.320 -0.000 0.000 0.567 318 K C -0.566 176.034 176.600 -0.000 0.000 1.451 318 K CA 0.510 56.797 56.287 -0.000 0.000 1.465 318 K CB -0.852 31.648 32.500 -0.000 0.000 1.828 318 K HN 0.748 8.998 8.250 -0.000 0.000 0.335 319 Q N 2.118 121.918 119.800 -0.000 0.000 2.815 319 Q HA 0.293 4.633 4.340 -0.000 0.000 0.235 319 Q C -0.778 175.222 176.000 -0.000 0.000 1.354 319 Q CA -0.320 55.483 55.803 -0.000 0.000 0.953 319 Q CB 0.079 28.817 28.738 -0.000 0.000 1.613 319 Q HN 0.450 8.720 8.270 -0.000 0.000 0.572 320 L N 2.191 123.414 121.223 -0.000 0.000 2.847 320 L HA 0.631 4.971 4.340 -0.000 0.000 0.243 320 L C -2.017 174.853 176.870 -0.000 0.000 0.978 320 L CA 0.237 55.077 54.840 -0.000 0.000 1.030 320 L CB 0.907 42.966 42.059 -0.000 0.000 1.351 320 L HN 0.363 8.593 8.230 -0.000 0.000 0.512 321 A N 0.000 122.820 122.820 -0.000 0.000 0.000 321 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 321 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 321 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 321 A HN 0.000 8.150 8.150 -0.000 0.000 0.000