L-tryptophan (C11 H12 N2 O2)
bmst000250 Theoretical Data
Entry STAR file: bmst000250.str
Generated Data for: L-tryptophan
BMRB Entry DOI: doi:10.13018/BMST000250
PDB file: bmst000250
Displaying
Natural Isotopic formula weight: 204.2251800000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 120.100 |
| 2 | C2 | 122.330 |
| 3 | C3 | 119.726 |
| 4 | C4 | 109.752 |
| 5 | C5 | 125.838 |
| 6 | C6 | 27.086 |
| 7 | C7 | 126.295 |
| 8 | C8 | 132.227 |
| 9 | C9 | 113.417 |
| 10 | C10 | 57.142 |
| 11 | C11 | 180.659 |
| 12 | N12 | 41.650 |
| 13 | N13 | 134.968 |
| 14 | H16 | 8.335 |
| 15 | H17 | 8.313 |
| 16 | H18 | 8.791 |
| 17 | H19 | 8.164 |
| 18 | H20 | 9.582 |
| 19 | H21 | 3.643 |
| 20 | H22 | 4.885 |
| 21 | H23 | 4.822 |
| 22 | H24 | 2.250 |
| 23 | H25 | 1.388 |
| 24 | H26 | 7.663 |
| 25 | H27 | 6.480 |
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