Entry STAR file: bmst000051.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000051
PDB file: bmst000051
Natural Isotopic formula weight: 102.1780600000
Shift ID | Atom ID | Value |
---|---|---|
1 | N1 | 37.636 |
2 | N2 | 37.636 |
3 | C3 | 43.954 |
4 | C4 | 43.954 |
5 | C5 | 31.396 |
6 | C6 | 31.396 |
7 | C7 | 23.569 |
8 | H8 | 0.827 |
9 | H9 | 0.285 |
10 | H10 | 0.827 |
11 | H11 | 0.285 |
12 | H12 | 3.580 |
13 | H13 | 3.603 |
14 | H14 | 3.580 |
15 | H15 | 3.603 |
16 | H16 | 2.788 |
17 | H17 | 2.071 |
18 | H18 | 2.788 |
19 | H19 | 2.071 |
20 | H20 | 2.021 |
21 | H21 | 2.015 |
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