L-tyrosine (C9 H11 N O3)
bmst000249 Theoretical Data
Entry STAR file: bmst000249.str
Generated Data for: L-tyrosine
BMRB Entry DOI: doi:10.13018/BMST000249
PDB file: bmst000249
Displaying
Natural Isotopic formula weight: 181.1885400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 134.200 |
| 2 | C2 | 132.463 |
| 3 | C3 | 113.781 |
| 4 | C4 | 114.865 |
| 5 | C5 | 36.069 |
| 6 | C6 | 129.998 |
| 7 | C7 | 157.827 |
| 8 | C8 | 55.520 |
| 9 | C9 | 180.326 |
| 10 | N10 | 44.650 |
| 11 | H14 | 9.091 |
| 12 | H15 | 8.349 |
| 13 | H16 | 7.418 |
| 14 | H17 | 8.014 |
| 15 | H18 | 3.834 |
| 16 | H19 | 3.597 |
| 17 | H20 | 4.338 |
| 18 | H21 | 1.922 |
| 19 | H22 | 1.200 |
| 20 | H23 | 4.304 |
| 21 | H24 | 6.284 |
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