Selenomethionine (C5 H11 N O2 Se)
bmst000287 Theoretical Data
Entry STAR file: bmst000287.str
Generated Data for: Selenomethionine
BMRB Entry DOI: doi:10.13018/BMST000287
PDB file: bmst000287
Displaying
Natural Isotopic formula weight: 196.1063400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N4 | 35.261 |
| 2 | C5 | 56.373 |
| 3 | C6 | 29.185 |
| 4 | C7 | 30.234 |
| 5 | C8 | 11.650 |
| 6 | C9 | 177.994 |
| 7 | H10 | 6.378 |
| 8 | H11 | 1.318 |
| 9 | H12 | 1.626 |
| 10 | H13 | 3.612 |
| 11 | H14 | 3.281 |
| 12 | H15 | 4.428 |
| 13 | H16 | 2.341 |
| 14 | H17 | 2.679 |
| 15 | H18 | 3.086 |
| 16 | H19 | 3.000 |
| 17 | H20 | 2.504 |
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