L-phenylalanine (C9 H11 N O2)
bmst000255 Theoretical Data
Entry STAR file: bmst000255.str
Generated Data for: L-phenylalanine
BMRB Entry DOI: doi:10.13018/BMST000255
PDB file: bmst000255
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Natural Isotopic formula weight: 165.1891400000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 127.360 |
| 2 | C2 | 128.226 |
| 3 | C3 | 128.400 |
| 4 | C4 | 130.422 |
| 5 | C5 | 133.599 |
| 6 | C6 | 37.847 |
| 7 | C7 | 139.036 |
| 8 | C8 | 55.208 |
| 9 | C9 | 179.914 |
| 10 | N10 | 46.068 |
| 11 | H13 | 8.471 |
| 12 | H14 | 8.505 |
| 13 | H15 | 8.533 |
| 14 | H16 | 8.420 |
| 15 | H17 | 9.081 |
| 16 | H18 | 3.674 |
| 17 | H19 | 3.824 |
| 18 | H20 | 4.317 |
| 19 | H21 | 1.803 |
| 20 | H22 | 1.235 |
| 21 | H23 | 6.218 |
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