L-threonine (C4 H9 N O3)
bmst000251 Theoretical Data
Entry STAR file: bmst000251.str
Generated Data for: L-threonine
BMRB Entry DOI: doi:10.13018/BMST000251
PDB file: bmst000251
Displaying
Natural Isotopic formula weight: 119.1191600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 19.830 |
| 2 | C2 | 70.194 |
| 3 | C3 | 58.088 |
| 4 | C4 | 181.986 |
| 5 | N7 | 25.633 |
| 6 | H9 | 1.776 |
| 7 | H10 | 2.256 |
| 8 | H11 | 3.519 |
| 9 | H12 | 5.502 |
| 10 | H13 | 4.085 |
| 11 | H14 | -0.006 |
| 12 | H15 | 1.487 |
| 13 | H16 | 2.166 |
| 14 | H17 | 6.411 |
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