Entry STAR file: bmst000019.str
Generated Data for:
BMRB Entry DOI: doi:10.13018/BMST000019
PDB file: bmst000019
Natural Isotopic formula weight: 342.2964800000
Shift ID | Atom ID | Value |
---|---|---|
1 | C1 | 109.679 |
2 | C2 | 70.915 |
3 | C3 | 75.006 |
4 | C4 | 66.000 |
5 | C5 | 75.072 |
6 | C6 | 61.968 |
7 | C13 | 95.004 |
8 | C14 | 76.217 |
9 | C15 | 70.566 |
10 | C16 | 80.355 |
11 | C17 | 71.829 |
12 | C18 | 63.298 |
13 | H24 | 4.438 |
14 | H25 | 4.855 |
15 | H26 | 4.218 |
16 | H27 | 4.417 |
17 | H28 | 4.060 |
18 | H29 | 4.985 |
19 | H30 | 5.586 |
20 | H31 | 1.515 |
21 | H32 | 0.629 |
22 | H33 | 2.823 |
23 | H34 | 0.096 |
24 | H35 | 5.911 |
25 | H36 | 4.054 |
26 | H37 | 5.440 |
27 | H38 | 3.942 |
28 | H39 | 5.176 |
29 | H40 | 4.707 |
30 | H41 | 5.083 |
31 | H42 | 1.323 |
32 | H43 | 0.621 |
33 | H44 | 2.095 |
34 | H45 | -0.167 |
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