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 1peg_1_P DATA FIRST_RESID 7 DATA SEQUENCE ARKSTGG 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 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 7 A C 0.000 177.584 177.584 -0.000 0.000 1.274 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 8 R N 0.055 120.555 120.500 -0.000 0.000 2.663 8 R HA 0.645 4.985 4.340 -0.000 0.000 0.267 8 R C -1.665 174.635 176.300 -0.000 0.000 1.038 8 R CA -0.757 55.343 56.100 -0.000 0.000 0.886 8 R CB 1.240 31.540 30.300 -0.000 0.000 1.249 8 R HN 0.497 8.767 8.270 -0.000 0.000 0.463 9 K N 1.192 121.592 120.400 -0.000 0.000 2.270 9 K HA 0.294 4.614 4.320 -0.000 0.000 0.276 9 K C -0.599 176.001 176.600 -0.000 0.000 1.023 9 K CA 0.216 56.503 56.287 -0.000 0.000 0.955 9 K CB 1.507 34.007 32.500 -0.000 0.000 0.975 9 K HN 0.565 8.815 8.250 -0.000 0.000 0.471 10 S N 0.557 116.257 115.700 -0.000 0.000 2.806 10 S HA 0.672 5.142 4.470 -0.000 0.000 0.306 10 S C -1.501 173.099 174.600 -0.000 0.000 1.167 10 S CA -0.704 57.496 58.200 -0.000 0.000 0.847 10 S CB 1.561 64.761 63.200 -0.000 0.000 1.216 10 S HN 0.504 8.814 8.310 -0.000 0.000 0.532 11 T N 1.284 115.838 114.554 -0.000 0.000 3.355 11 T HA 0.546 4.896 4.350 -0.000 0.000 0.324 11 T C 0.252 174.952 174.700 -0.000 0.000 0.932 11 T CA -0.299 61.801 62.100 -0.000 0.000 1.032 11 T CB 0.869 69.737 68.868 -0.000 0.000 1.027 11 T HN 0.726 8.966 8.240 -0.000 0.000 0.456 12 G N 1.241 110.041 108.800 -0.000 0.000 2.443 12 G HA2 0.820 4.780 3.960 -0.000 0.000 0.188 12 G HA3 0.820 4.780 3.960 -0.000 0.000 0.188 12 G C 0.409 175.309 174.900 -0.000 0.000 1.654 12 G CA 0.234 45.334 45.100 -0.000 0.000 0.685 12 G HN 1.160 9.450 8.290 -0.000 0.000 0.694 13 G N 0.000 108.800 108.800 -0.000 0.000 5.446 13 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 13 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 13 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 13 G HN 0.000 8.290 8.290 -0.000 0.000 0.925