L(+)-Selenomethionine (C5 H11 N O2 Se)
bmst000195 Theoretical Data
Entry STAR file: bmst000195.str
Generated Data for: L(+)-Selenomethionine
BMRB Entry DOI: doi:10.13018/BMST000195
PDB file: bmst000195
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Natural Isotopic formula weight: 196.1063400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 38.622 |
| 2 | C2 | 59.528 |
| 3 | C3 | 187.879 |
| 4 | C6 | 34.612 |
| 5 | C7 | 31.796 |
| 6 | C9 | 13.562 |
| 7 | H10 | 2.309 |
| 8 | H11 | 0.783 |
| 9 | H12 | 4.320 |
| 10 | H13 | 6.562 |
| 11 | H14 | 2.523 |
| 12 | H15 | 3.201 |
| 13 | H16 | 3.278 |
| 14 | H17 | 4.191 |
| 15 | H18 | 2.963 |
| 16 | H19 | 2.929 |
| 17 | H20 | 2.432 |
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