L-lysine (C6 H14 N2 O2)
bmst000258 Theoretical Data
Entry STAR file: bmst000258.str
Generated Data for: L-lysine
BMRB Entry DOI: doi:10.13018/BMST000258
PDB file: bmst000258
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Natural Isotopic formula weight: 146.1875600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 39.376 |
| 2 | C2 | 55.415 |
| 3 | C3 | 180.403 |
| 4 | C5 | 35.200 |
| 5 | C6 | 24.360 |
| 6 | C7 | 31.388 |
| 7 | C8 | 43.810 |
| 8 | N9 | 37.678 |
| 9 | H11 | 2.220 |
| 10 | H12 | 0.721 |
| 11 | H13 | 4.306 |
| 12 | H14 | 2.365 |
| 13 | H15 | 2.993 |
| 14 | H16 | 2.009 |
| 15 | H17 | 2.966 |
| 16 | H18 | 2.184 |
| 17 | H19 | 2.656 |
| 18 | H20 | 3.670 |
| 19 | H21 | 3.565 |
| 20 | H22 | 0.839 |
| 21 | H23 | 0.319 |
| 22 | H24 | 6.437 |
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