L-glutamine (C5 H10 N2 O3)
bmst000262 Theoretical Data
Entry STAR file: bmst000262.str
Generated Data for: L-glutamine
BMRB Entry DOI: doi:10.13018/BMST000262
PDB file: bmst000262
Displaying
Natural Isotopic formula weight: 146.1445000000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | N1 | 40.929 |
| 2 | C2 | 58.548 |
| 3 | C3 | 179.575 |
| 4 | C5 | 27.517 |
| 5 | C6 | 33.534 |
| 6 | C7 | 170.537 |
| 7 | N9 | 108.164 |
| 8 | H11 | 2.098 |
| 9 | H12 | 0.933 |
| 10 | H13 | 4.266 |
| 11 | H14 | 3.207 |
| 12 | H15 | 2.973 |
| 13 | H16 | 3.030 |
| 14 | H17 | 3.398 |
| 15 | H18 | 4.825 |
| 16 | H19 | 5.473 |
| 17 | H20 | 6.401 |
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