Fig. 9. Comparison between observed and GIPAW DFT calculated (a) 13C and (b) 17O chemical shift differences between Molecules A and B in α-d-glucose. In (b), because the line width observed in the 3Q isotropic dimension for the O2 and O5 3QMAS signals was about 5 ppm, the upper limit of any potential signal splittings for O2 and O5 was estimated to be 2 ppm.
