Adenine (C5 H5 N5)
bmst000007 Theoretical Data
Entry STAR file: bmst000007.str
Generated Data for: adenine
BMRB Entry DOI: doi:10.13018/BMST000007
PDB file: bmst000007
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Natural Isotopic formula weight: 135.1267000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 139.862 |
| 2 | C2 | 154.725 |
| 3 | C3 | 110.540 |
| 4 | C4 | 147.617 |
| 5 | C5 | 159.418 |
| 6 | N6 | 78.493 |
| 7 | N7 | 140.074 |
| 8 | N8 | 280.888 |
| 9 | N9 | 267.948 |
| 10 | N10 | 289.137 |
| 11 | H11 | 8.943 |
| 12 | H12 | 10.575 |
| 13 | H13 | 4.907 |
| 14 | H14 | 4.214 |
| 15 | H15 | 8.908 |
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