Guanine (C5 H5 N5 O)

bmst000086 Theoretical Data

Entry STAR file: bmst000086.str
Generated Data for: guanine
BMRB Entry DOI: doi:10.13018/BMST000086
PDB file: bmst000086

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Natural Isotopic formula weight: 151.1261000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1138.642
2C2118.709
3C3148.940
4C4167.062
5C5153.875
6N677.101
7N7154.894
8N8113.218
9N9260.710
10N10243.746
11H128.392
12H133.926
13H144.511
14H159.459
15H167.326

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