L-valine (C5 H11 N O2)
bmst000248 Theoretical Data
Entry STAR file: bmst000248.str
Generated Data for: L-valine
BMRB Entry DOI: doi:10.13018/BMST000248
PDB file: bmst000248
Displaying
Natural Isotopic formula weight: 117.1463400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 43.994 |
| 2 | C2 | 62.701 |
| 3 | C3 | 179.753 |
| 4 | C5 | 31.128 |
| 5 | C6 | 17.934 |
| 6 | C7 | 17.540 |
| 7 | H9 | 1.753 |
| 8 | H10 | 1.350 |
| 9 | H11 | 3.628 |
| 10 | H12 | 2.765 |
| 11 | H13 | 3.496 |
| 12 | H14 | 1.953 |
| 13 | H15 | 1.693 |
| 14 | H16 | 2.135 |
| 15 | H17 | 1.870 |
| 16 | H18 | 1.992 |
| 17 | H19 | 6.058 |
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