L-cystathionine (C7 H14 N2 O4 S)
bmst000098 Theoretical Data
Entry STAR file: bmst000098.str
Generated Data for: L-cystathionine
BMRB Entry DOI: doi:10.13018/BMST000098
PDB file: bmst000098
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Natural Isotopic formula weight: 222.2620600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 53.832 |
| 2 | C2 | 30.575 |
| 3 | C3 | 182.558 |
| 4 | N4 | 34.521 |
| 5 | C5 | 31.761 |
| 6 | C9 | 38.197 |
| 7 | C10 | 53.466 |
| 8 | C11 | 181.359 |
| 9 | N12 | 38.266 |
| 10 | H15 | 4.190 |
| 11 | H16 | 2.950 |
| 12 | H17 | 2.563 |
| 13 | H18 | 1.306 |
| 14 | H19 | 1.578 |
| 15 | H20 | 3.334 |
| 16 | H21 | 4.215 |
| 17 | H22 | 6.434 |
| 18 | H23 | 3.539 |
| 19 | H24 | 3.876 |
| 20 | H25 | 4.624 |
| 21 | H26 | 1.424 |
| 22 | H27 | 1.508 |
| 23 | H28 | 6.453 |
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