N(alpha)-Acetyl-DL-Ornithine (C7 H14 N2 O3)
bmst000203 Theoretical Data
Entry STAR file: bmst000203.str
Generated Data for: N(alpha)-Acetyl-DL-Ornithine
BMRB Entry DOI: doi:10.13018/BMST000203
PDB file: bmst000203
Displaying
Natural Isotopic formula weight: 174.1976600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 55.653 |
| 2 | N2 | 126.029 |
| 3 | C3 | 187.671 |
| 4 | C4 | 32.660 |
| 5 | C5 | 173.084 |
| 6 | C8 | 29.428 |
| 7 | C9 | 23.174 |
| 8 | C11 | 46.440 |
| 9 | N12 | 37.284 |
| 10 | H13 | 5.303 |
| 11 | H14 | 6.578 |
| 12 | H15 | 3.032 |
| 13 | H16 | 2.238 |
| 14 | H17 | 6.727 |
| 15 | H18 | 2.918 |
| 16 | H19 | 2.264 |
| 17 | H20 | 3.268 |
| 18 | H21 | 3.206 |
| 19 | H22 | 2.515 |
| 20 | H23 | 3.499 |
| 21 | H24 | 3.588 |
| 22 | H25 | 0.880 |
| 23 | H26 | 0.261 |
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