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 2ot7_1_D DATA FIRST_RESID 7 DATA SEQUENCE ARXSTGG 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 11 T N 1.547 116.101 114.554 -0.000 0.000 3.100 11 T HA 0.546 4.896 4.350 -0.000 0.000 0.253 11 T C 0.732 175.432 174.700 -0.000 0.000 1.118 11 T CA 1.351 63.452 62.100 -0.000 0.000 1.058 11 T CB -0.809 68.059 68.868 -0.000 0.000 0.953 11 T HN 1.722 9.962 8.240 -0.000 0.000 0.515 12 G N -1.468 107.332 108.800 -0.000 0.000 2.368 12 G HA2 0.446 4.406 3.960 -0.000 0.000 0.302 12 G HA3 0.446 4.406 3.960 -0.000 0.000 0.302 12 G C -0.548 174.352 174.900 -0.000 0.000 1.329 12 G CA -0.310 44.790 45.100 -0.000 0.000 0.935 12 G HN 0.448 8.738 8.290 -0.000 0.000 0.590 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