L-carnosine (C9 H14 N4 O3)
bmst000187 Theoretical Data
Entry STAR file: bmst000187.str
Generated Data for: L-carnosine
BMRB Entry DOI: doi:10.13018/BMST000187
PDB file: bmst000187
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Natural Isotopic formula weight: 226.2324600000
Theoretically calculated chemical shifts
| Shift ID | Atom ID | Value |
|---|---|---|
| 1 | C1 | 134.262 |
| 2 | C2 | 140.062 |
| 3 | C3 | 42.127 |
| 4 | C4 | 41.769 |
| 5 | C5 | 34.163 |
| 6 | C6 | 129.650 |
| 7 | C7 | 51.994 |
| 8 | C8 | 182.043 |
| 9 | C9 | 182.961 |
| 10 | N10 | 34.194 |
| 11 | N11 | 174.203 |
| 12 | N12 | 293.445 |
| 13 | N13 | 128.198 |
| 14 | H17 | 8.120 |
| 15 | H18 | 8.342 |
| 16 | H19 | 3.938 |
| 17 | H20 | 2.710 |
| 18 | H21 | 4.318 |
| 19 | H22 | 3.726 |
| 20 | H23 | 4.368 |
| 21 | H24 | 4.175 |
| 22 | H25 | 6.256 |
| 23 | H26 | 1.053 |
| 24 | H27 | 0.254 |
| 25 | H28 | 10.782 |
| 26 | H29 | 6.448 |
| 27 | H30 | 6.694 |
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