D-Aspartate (C4 H7 N O4)
bmst000224 Theoretical Data
Entry STAR file: bmst000224.str
Generated Data for: D-Aspartate
BMRB Entry DOI: doi:10.13018/BMST000224
PDB file: bmst000224
Displaying
Natural Isotopic formula weight: 133.1026800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N5 | 36.371 |
| 2 | C6 | 59.436 |
| 3 | C7 | 42.433 |
| 4 | C8 | 180.780 |
| 5 | C9 | 179.734 |
| 6 | H10 | 6.609 |
| 7 | H11 | 6.775 |
| 8 | H12 | 0.650 |
| 9 | H13 | 0.884 |
| 10 | H14 | 4.566 |
| 11 | H15 | 3.194 |
| 12 | H16 | 4.059 |
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