Entry STAR file: bmst000010.str
Generated Data for: ADP
BMRB Entry DOI: doi:10.13018/BMST000010
PDB file: bmst000010
Natural Isotopic formula weight: 427.2011220000
Shift ID | Atom ID | Value |
---|---|---|
1 | C1 | 158.594 |
2 | C2 | 147.225 |
3 | C3 | 73.106 |
4 | C4 | 125.814 |
5 | C5 | 160.491 |
6 | C6 | 154.770 |
7 | C7 | 92.990 |
8 | C8 | 79.999 |
9 | C9 | 84.207 |
10 | C10 | 99.978 |
11 | N11 | 86.334 |
12 | N12 | 256.781 |
13 | N13 | 231.260 |
14 | N14 | 263.434 |
15 | N15 | 175.908 |
16 | P26 | 0.980 |
17 | P27 | 10.798 |
18 | H28 | 9.849 |
19 | H29 | 9.333 |
20 | H30 | 5.223 |
21 | H31 | 5.192 |
22 | H32 | 5.330 |
23 | H33 | 4.954 |
24 | H34 | 5.220 |
25 | H35 | 7.146 |
26 | H36 | 5.492 |
27 | H37 | 6.332 |
28 | H38 | 0.560 |
29 | H39 | 7.523 |
30 | H40 | 4.563 |
31 | H41 | 7.249 |
32 | H42 | 7.915 |
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