Alanine (C3 H7 N O2)
bmst000223 Theoretical Data
Entry STAR file: bmst000223.str
Generated Data for: Alanine
BMRB Entry DOI: doi:10.13018/BMST000223
PDB file: bmst000223
Displaying
Natural Isotopic formula weight: 89.0931800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N3 | 36.139 |
| 2 | C4 | 52.206 |
| 3 | C5 | 20.667 |
| 4 | C6 | 183.008 |
| 5 | H7 | 7.303 |
| 6 | H8 | 2.683 |
| 7 | H9 | 0.715 |
| 8 | H10 | 4.429 |
| 9 | H11 | 2.584 |
| 10 | H12 | 1.805 |
| 11 | H13 | 2.723 |
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