L-isoleucine (C6 H13 N O2)
bmst000260 Theoretical Data
Entry STAR file: bmst000260.str
Generated Data for: L-isoleucine
BMRB Entry DOI: doi:10.13018/BMST000260
PDB file: bmst000260
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Natural Isotopic formula weight: 131.1729200000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 23.514 |
| 2 | C2 | 37.854 |
| 3 | C3 | 62.238 |
| 4 | C4 | 179.714 |
| 5 | C6 | 10.823 |
| 6 | C7 | 13.816 |
| 7 | N8 | 43.188 |
| 8 | H10 | 3.900 |
| 9 | H11 | 1.761 |
| 10 | H12 | 2.394 |
| 11 | H13 | 3.645 |
| 12 | H14 | 2.166 |
| 13 | H15 | 1.742 |
| 14 | H16 | 2.247 |
| 15 | H17 | 1.617 |
| 16 | H18 | 2.486 |
| 17 | H19 | 1.828 |
| 18 | H20 | 1.724 |
| 19 | H21 | 1.360 |
| 20 | H22 | 6.070 |
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