L-leucine (C6 H13 N O2)
bmst000259 Theoretical Data
Entry STAR file: bmst000259.str
Generated Data for: L-leucine
BMRB Entry DOI: doi:10.13018/BMST000259
PDB file: bmst000259
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Natural Isotopic formula weight: 131.1729200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 38.120 |
| 2 | C2 | 51.910 |
| 3 | C3 | 180.634 |
| 4 | C5 | 42.318 |
| 5 | C6 | 22.375 |
| 6 | C7 | 21.776 |
| 7 | C8 | 17.580 |
| 8 | H10 | 2.196 |
| 9 | H11 | 0.617 |
| 10 | H12 | 4.577 |
| 11 | H13 | 3.159 |
| 12 | H14 | 2.034 |
| 13 | H15 | 3.251 |
| 14 | H16 | 2.153 |
| 15 | H17 | 2.106 |
| 16 | H18 | 1.836 |
| 17 | H19 | 2.015 |
| 18 | H20 | 1.524 |
| 19 | H21 | 2.413 |
| 20 | H22 | 6.464 |
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