Guanine (C5 H5 N5 O)
bmst000086 Theoretical Data
Entry STAR file: bmst000086.str
Generated Data for: guanine
BMRB Entry DOI: doi:10.13018/BMST000086
PDB file: bmst000086
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Natural Isotopic formula weight: 151.1261000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 138.642 |
| 2 | C2 | 118.709 |
| 3 | C3 | 148.940 |
| 4 | C4 | 167.062 |
| 5 | C5 | 153.875 |
| 6 | N6 | 77.101 |
| 7 | N7 | 154.894 |
| 8 | N8 | 113.218 |
| 9 | N9 | 260.710 |
| 10 | N10 | 243.746 |
| 11 | H12 | 8.392 |
| 12 | H13 | 3.926 |
| 13 | H14 | 4.511 |
| 14 | H15 | 9.459 |
| 15 | H16 | 7.326 |
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773