D-Alanine (C3 H7 N O2)
bmst000172 Theoretical Data
Entry STAR file: bmst000172.str
Generated Data for: D-Alanine
BMRB Entry DOI: doi:10.13018/BMST000172
PDB file: bmst000172
Displaying
Natural Isotopic formula weight: 89.0931800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 38.837 |
| 2 | C2 | 53.448 |
| 3 | C3 | 18.791 |
| 4 | C4 | 185.223 |
| 5 | H7 | 1.694 |
| 6 | H8 | 0.604 |
| 7 | H9 | 4.700 |
| 8 | H10 | 1.932 |
| 9 | H11 | 2.673 |
| 10 | H12 | 2.713 |
| 11 | H13 | 6.399 |
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