L-methionine (C5 H11 N O2 S)
bmst000256 Theoretical Data
Entry STAR file: bmst000256.str
Generated Data for: L-methionine
BMRB Entry DOI: doi:10.13018/BMST000256
PDB file: bmst000256
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Natural Isotopic formula weight: 149.2113400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 38.784 |
| 2 | C2 | 55.502 |
| 3 | C3 | 179.798 |
| 4 | C5 | 31.947 |
| 5 | C6 | 32.272 |
| 6 | C8 | 15.555 |
| 7 | H10 | 2.312 |
| 8 | H11 | 0.790 |
| 9 | H12 | 4.325 |
| 10 | H13 | 2.452 |
| 11 | H14 | 3.181 |
| 12 | H15 | 3.120 |
| 13 | H16 | 3.992 |
| 14 | H17 | 2.605 |
| 15 | H18 | 2.888 |
| 16 | H19 | 2.877 |
| 17 | H20 | 6.549 |
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