L-proline (C5 H9 N O2)
bmst000254 Theoretical Data
Entry STAR file: bmst000254.str
Generated Data for: L-proline
BMRB Entry DOI: doi:10.13018/BMST000254
PDB file: bmst000254
Displaying
Natural Isotopic formula weight: 115.1304600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 53.643 |
| 2 | C2 | 59.449 |
| 3 | C3 | 178.668 |
| 4 | C5 | 28.296 |
| 5 | C6 | 25.351 |
| 6 | C7 | 47.462 |
| 7 | H9 | 1.177 |
| 8 | H10 | 4.280 |
| 9 | H11 | 2.833 |
| 10 | H12 | 3.107 |
| 11 | H13 | 3.520 |
| 12 | H14 | 2.587 |
| 13 | H15 | 4.284 |
| 14 | H16 | 3.739 |
| 15 | H17 | 6.051 |
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