N-Acetyl-L-Alanine (C5 H9 N O3)
bmst000201 Theoretical Data
Entry STAR file: bmst000201.str
Generated Data for: N-Acetyl-L-Alanine
BMRB Entry DOI: doi:10.13018/BMST000201
PDB file: bmst000201
Displaying
Natural Isotopic formula weight: 131.1298600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 18.446 |
| 2 | C2 | 55.974 |
| 3 | C3 | 184.627 |
| 4 | N6 | 127.175 |
| 5 | C7 | 176.091 |
| 6 | C9 | 20.408 |
| 7 | H10 | 2.528 |
| 8 | H11 | 2.811 |
| 9 | H12 | 2.658 |
| 10 | H13 | 4.709 |
| 11 | H14 | 4.894 |
| 12 | H15 | 2.707 |
| 13 | H16 | 3.224 |
| 14 | H17 | 3.447 |
| 15 | H18 | 6.413 |
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