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 2kgi_1_B DATA FIRST_RESID 301 DATA SEQUENCE ARTXQTARK 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 301 A C 0.000 177.584 177.584 -0.000 0.000 1.274 301 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 301 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 302 R N 1.466 121.966 120.500 -0.000 0.000 2.246 302 R HA 0.323 4.663 4.340 -0.000 0.000 0.332 302 R C -0.378 175.922 176.300 -0.000 0.000 0.974 302 R CA -0.097 56.003 56.100 -0.000 0.000 0.837 302 R CB 0.371 30.671 30.300 -0.000 0.000 1.145 302 R HN 0.276 8.546 8.270 -0.000 0.000 0.467 306 T N 1.106 115.660 114.554 -0.000 0.000 2.806 306 T HA 0.244 4.594 4.350 -0.000 0.000 0.290 306 T C -0.527 174.173 174.700 -0.000 0.000 0.966 306 T CA -0.555 61.545 62.100 -0.000 0.000 1.060 306 T CB 0.593 69.461 68.868 -0.000 0.000 0.927 306 T HN 0.045 8.285 8.240 -0.000 0.000 0.485 307 A N 3.738 126.558 122.820 -0.000 0.000 2.249 307 A HA 0.211 4.531 4.320 -0.000 0.000 0.314 307 A C -0.328 177.256 177.584 -0.000 0.000 1.290 307 A CA -0.395 51.642 52.037 -0.000 0.000 0.893 307 A CB 0.642 19.642 19.000 -0.000 0.000 1.165 307 A HN 0.132 8.281 8.150 -0.000 0.000 0.530 308 R N 1.528 122.028 120.500 -0.000 0.000 2.589 308 R HA 0.231 4.571 4.340 -0.000 0.000 0.293 308 R C -0.431 175.869 176.300 -0.000 0.000 0.963 308 R CA -0.677 55.423 56.100 -0.000 0.000 0.905 308 R CB 0.891 31.192 30.300 -0.000 0.000 1.144 308 R HN 0.332 8.602 8.270 -0.000 0.000 0.459 309 K N 0.000 120.400 120.400 -0.000 0.000 2.780 309 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 309 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 309 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 309 K HN 0.000 8.250 8.250 -0.000 0.000 0.543