Table 6.
Experimentally versus computationally obtained 3JH-H (Hz).
| Protonpair | GlcNAc | GlcNAc(6S) | GalNAc | GalNAc(4S) | GalNAc(6S) | |||||
|---|---|---|---|---|---|---|---|---|---|---|
| Exp. | GIAO | Exp. | GIAO | Exp. | GIAO | Exp. | GIAO | Exp. | GIAO | |
| H1-H2 | 8.42 | 5.59 | 8.32 | 5.74 | 8.17 | 5.53 | 8.30 | 5.27 | 8.09 | 5.63 |
| H2-H3 | 10.46 | 7.68 | 10.39 | 7.42 | 10.92 | 7.87 | — | 8.50 | 10.86 | 7.69 |
| H3-H4 | 8.82 | 5.89 | 8.99 | 6.07 | 3.36 | 3.90 | 2.50 | 3.71 | 3.50 | 3.73 |
| H4-H5 | 9.53 | 6.69 | 10.02 | 7.41 | 1.03 | 2.08 | — | 2.85 | 0.85 | 1.94 |
| H5-H6 | 2.40 | 2.56 | 1.84 | 0.54 | 4.41 | 5.65 | — | 6.84 | 4.77 | 4.14 |
| H5-H7 | 5.67 | 6.70 | 5.59 | 4.60 | 7.79 | 6.40 | — | 4.90 | 7.55 | 7.89 |