Beta-alanine (C3 H7 N O2)
bmst000301 Theoretical Data
Entry STAR file: bmst000301.str
Generated Data for: beta-alanine
BMRB Entry DOI: doi:10.13018/BMST000301
PDB file: bmst000301
Displaying
Natural Isotopic formula weight: 89.0931800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 175.181 |
| 2 | C2 | 36.679 |
| 3 | N5 | 36.318 |
| 4 | C6 | 39.899 |
| 5 | H7 | 4.036 |
| 6 | H8 | 2.942 |
| 7 | H9 | 6.265 |
| 8 | H10 | 1.023 |
| 9 | H11 | 0.375 |
| 10 | H12 | 4.187 |
| 11 | H13 | 4.013 |
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