TABLE 1.
Average values of the φ- and ψ-glycosidic dihedral angles (first line of each entry) and population around the 
dihedral angle of the reducing residue (second line of each entry), calculated from the simulations and compared with available experimental (NMR (14,23,26), x-ray (24)), and theoretical (MM (4,5,28), MD (10,11,13–15,27)) results
〈φ〉 [deg] (SD), 〈ψ〉 [deg] (SD), Ptg/Pgg/Pgt for  [%]
|
|||||
|---|---|---|---|---|---|
| Sugar | This work | NMR | X-ray | MM | MD |
| K | 95.8 (17.0), 114.7 (15.9) | — | — | 80.6, 78.85 | — |
| 0.0/54.8/45.2 | — | — | — | — | |
| S | −83.8 (44.7), 119.8 (14.1) | — | −81.2, 128.5 (24) | −71.2, 111.74 | — |
| 0.0/59.2/40.8 | 0.0/58.0/42.0 (23) | — | — | — | |
| N | 95.7 (15.6), −119.4 (15.0) | 81.2, −142.6 (14) | 99.9, −135.8 (24) | 85.2, −72.65 | 84.4, −129.6 (14) |
| 0.1/60.9/39.1 | — | — | — | — | |
| L | −72.6 (14.5), −114.2 (13.6) | −85.8, −143.8 (14) | −69.1, −109.1 (24) | −85.0, −162.34 | −58.6, −94.5 (27) |
| 0.0/57.0/43.00 | — | — | — | — | |
| M | 87.2 (17.1), 100.5 (15.5) | 88.5, 95.5 (14) | 96.8, 105.2 (24) | 97.3, 98.35 | 94.7, 106.1 (14) |
| 0.0/65.2/34.7 | — | — | — | 5.0/ 71.0/ 24.0 (13) | |
| C | −77.5 (31.8), 111.4 (10.2) | −87.8, 98.9 (14) | −75.6, 108.2 (24) | −84.0, 73.84 | −75.9, 119.8 (14) |
| 0.0/68.8/31.2 | — | — | — | 12.0/35.0/53.0 (10,11) | |
| I | 82.7 (15.4), 167.5 (31.4) | — | 75.9, −174.2 (24) | 78.7, −173.6 (28) | 80.0, 180.0 (15) |
| 0.0/43.9/56.1 | — | — | — | — | |
| G | −81.6 (29.3), 173.1 (29.4) | −71.4, −129.0 (14) | −58.3, −156.3 (24) | −77.5, 178.4 (28) | −60.8, −177.0 (27) |
| 0.0/46.3/53.8 | 0.0/34.0/66.0 (26) | — | — | 2.0/36.0/62.0 (27) | |
Note that φ = O5-C1-O1-Cn′, ψ = C1-O1-Cn′-Cn−1′, and 
= O5′-C5′-C6′-O6′, with O6′ = O1 for a (1→6)-linkage (I, G); tg, 
= 180°; gg, 
= 60°; and gt, 
= −60°. Standard deviations (SD) are reported between parentheses. Data from the literature reported in terms of the dihedral angles φH (HC1-C1-O1-Cn′) and ψH (C1-O1-Cn′-HCn′), were transformed to φ- and ψ-values (used in this study) so as to permit a direct comparison. The following transformations were applied (24): φ = φH ± 120°, where the plus symbol applies to the α-linked disaccharides (K, N, M, I), and the minus symbol applies to the β-linked disaccharides (S, L, C, G); and ψ = ψH ± 120°, where the plus symbol applies to the disaccharides with an R-configuration at Cn′ (K, S, M, C) and the minus symbol applies to those with an S configuration at the Cn′ (N, L). The codes used for the disaccharides refer to Fig. 1.