L-histidine (C6 H9 N3 O2)
bmst000261 Theoretical Data
Entry STAR file: bmst000261.str
Generated Data for: L-histidine
BMRB Entry DOI: doi:10.13018/BMST000261
PDB file: bmst000261
Displaying
Natural Isotopic formula weight: 155.1545600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 130.555 |
| 2 | C2 | 130.549 |
| 3 | C3 | 30.339 |
| 4 | C4 | 126.433 |
| 5 | C5 | 54.835 |
| 6 | C6 | 182.171 |
| 7 | N7 | 36.146 |
| 8 | N8 | 169.337 |
| 9 | N9 | 296.302 |
| 10 | H12 | 9.285 |
| 11 | H13 | 8.416 |
| 12 | H14 | 3.705 |
| 13 | H15 | 3.865 |
| 14 | H16 | 4.462 |
| 15 | H17 | 1.659 |
| 16 | H18 | 2.025 |
| 17 | H19 | 8.591 |
| 18 | H20 | 6.494 |
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