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 2oq6_1_C 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 2.498 117.052 114.554 -0.000 0.000 2.962 11 T HA 0.439 4.789 4.350 -0.000 0.000 0.270 11 T C 0.903 175.603 174.700 -0.000 0.000 1.088 11 T CA 1.856 63.956 62.100 -0.000 0.000 1.127 11 T CB -0.834 68.034 68.868 -0.000 0.000 0.883 11 T HN 1.798 10.038 8.240 -0.000 0.000 0.493 12 G N -1.788 107.012 108.800 -0.000 0.000 2.321 12 G HA2 0.463 4.423 3.960 -0.000 0.000 0.298 12 G HA3 0.463 4.423 3.960 -0.000 0.000 0.298 12 G C -0.495 174.405 174.900 -0.000 0.000 1.385 12 G CA -0.314 44.786 45.100 -0.000 0.000 0.856 12 G HN 0.402 8.692 8.290 -0.000 0.000 0.584 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