Research Article
Glycosaminoglycan Monosaccharide Blocks Analysis by Quantum Mechanics, Molecular Dynamics, and Nuclear Magnetic Resonance
Table 5
Experimentally versus computationally obtained chemical shifts (ppm).
| Atom | GlcNAc | GlcNAc(6S) | GalNAc | GalNAc(4S) | GalNAc(6S) | Exp. | GIAO | Exp. | GIAO | Exp. | GIAO | Exp. | GIAO | Exp. | GIAO |
| C1 | 97.77 | 107.00 | 97.90 | 104.27 | 98.27 | 107.12 | 98.16 | 101.40 | 98.28 | 107.79 | C2 | 59.60 | 64.30 | 59.58 | 65.23 | 56.62 | 62.65 | 56.98 | 60.46 | 56.45 | 62.80 | C3 | 76.74 | 82.51 | 76.61 | 82.45 | 73.99 | 77.19 | 72.81 | 80.51 | 73.79 | 77.32 | C4 | 72.76 | 80.69 | 72.58 | 78.70 | 70.77 | 74.61 | 78.64 | 77.33 | 70.48 | 72.60 | C5 | 78.79 | 84.15 | 76.69 | 87.11 | 78.03 | 78.54 | 77.22 | 81.88 | 75.63 | 79.38 | C6 | 63.64 | 69.17 | 70.13 | 71.15 | 64.06 | 68.44 | 63.85 | 65.28 | 70.30 | 70.57 | C7 | 177.59 | 183.04 | — | 184.56 | — | 182.75 | 177.53 | 182.10 | — | 182.71 | C8 | 25.03 | 23.96 | 24.93 | 24.01 | 24.97 | 24.08 | 25.08 | 24.96 | 25.08 | 24.07 | H1 | 4.72 | 4.65 | 4.74 | 4.88 | 4.65 | 4.45 | 4.72 | 4.94 | 4.67 | 4.46 | H2 | 3.67 | 3.78 | 3.70 | 3.67 | 3.88 | 3.94 | 3.89 | 4.00 | 3.89 | 3.90 | H3 | 3.54 | 3.36 | 3.56 | 3.41 | 3.73 | 3.51 | 3.88 | 3.88 | 3.75 | 3.42 | H4 | 3.46 | 3.17 | 3.52 | 3.27 | 3.94 | 4.35 | 4.70 | 5.21 | 4.00 | 4.24 | H5 | 3.47 | 3.29 | 3.68 | 3.82 | 3.70 | 3.91 | 3.82 | 3.95 | 3.94 | 3.64 | H6 | 3.75 | 3.84 | 4.22 | 4.25 | 3.77 | 4.15 | — | 3.84 | 4.20 | 4.12 | H7 | 3.91 | 3.99 | 4.35 | 4.69 | 3.80 | 4.33 | — | 4.27 | 4.23 | 4.77 | H9, 10, 11 | 2.05 | 2.05 | 2.05 | 2.12 | 2.06 | 2.05 | 2.06 | 2.11 | 2.06 | 2.02 |
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