Glycine (C2 H5 N O2)

bmst000084 Theoretical Data

Entry STAR file: bmst000084.str
Generated Data for: glycine
BMRB Entry DOI: doi:10.13018/BMST000084
PDB file: bmst000084

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Natural Isotopic formula weight: 75.0666000000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1173.317
2N419.831
3C544.201
4H66.298
5H70.438
6H81.808
7H94.247
8H104.297

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