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Interresidue contacts for which there were significant differences between NOE distances calculated from experiment (—) (Siebert et al. 1992) and the average interproton distances computed from MD (+). In the simulations of SLC (A and B) and GM3 (C), rotations about the glycosidic bond bring H8 of Neu5Ac into closer proximity to H1 and H3 protons on Gal, as demonstrated by the correlation between the MD NOE distance (+) and the glycosidic ϕ angle (+) for the Neu5Ac–Gal linkage.
