N-acetyl-L-Glutamine (C7 H12 N2 O4)
bmst000202 Theoretical Data
Entry STAR file: bmst000202.str
Generated Data for: N-acetyl-L-Glutamine
BMRB Entry DOI: doi:10.13018/BMST000202
PDB file: bmst000202
Displaying
Natural Isotopic formula weight: 188.1811800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 23.439 |
| 2 | C2 | 172.812 |
| 3 | N4 | 125.183 |
| 4 | C5 | 54.575 |
| 5 | C6 | 31.228 |
| 6 | C7 | 31.457 |
| 7 | C8 | 175.761 |
| 8 | N10 | 107.043 |
| 9 | C11 | 182.592 |
| 10 | H14 | 3.269 |
| 11 | H15 | 3.263 |
| 12 | H16 | 2.452 |
| 13 | H17 | 6.362 |
| 14 | H18 | 5.390 |
| 15 | H19 | 2.780 |
| 16 | H20 | 3.276 |
| 17 | H21 | 2.895 |
| 18 | H22 | 3.376 |
| 19 | H23 | 4.929 |
| 20 | H24 | 5.550 |
| 21 | H25 | 6.596 |
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