L-asparagine (C4 H8 N2 O3)
bmst000269 Theoretical Data
Entry STAR file: bmst000269.str
Generated Data for: L-asparagine
BMRB Entry DOI: doi:10.13018/BMST000269
PDB file: bmst000269
Displaying
Natural Isotopic formula weight: 132.1179200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 42.709 |
| 2 | C2 | 54.680 |
| 3 | C3 | 177.235 |
| 4 | C5 | 38.144 |
| 5 | C6 | 165.024 |
| 6 | N8 | 102.736 |
| 7 | H10 | 1.604 |
| 8 | H11 | 0.783 |
| 9 | H12 | 4.367 |
| 10 | H13 | 3.248 |
| 11 | H14 | 3.893 |
| 12 | H15 | 4.857 |
| 13 | H16 | 5.594 |
| 14 | H17 | 6.653 |
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