Entry STAR file: bmst000185.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000185
PDB file: bmst000185
Natural Isotopic formula weight: 176.1241200000
Shift ID | Atom ID | Value |
---|---|---|
1 | C1 | 180.858 |
2 | C2 | 123.340 |
3 | C3 | 201.462 |
4 | C4 | 88.875 |
5 | C5 | 74.305 |
6 | C6 | 68.706 |
7 | H13 | 4.975 |
8 | H14 | 5.236 |
9 | H15 | 4.609 |
10 | H16 | 4.839 |
11 | H17 | 5.391 |
12 | H18 | 3.830 |
13 | H19 | 2.522 |
14 | H20 | 0.552 |
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