D-Alanine (C3 H7 N O2)

bmst000172 Theoretical Data

Entry STAR file: bmst000172.str
Generated Data for: D-Alanine
BMRB Entry DOI: doi:10.13018/BMST000172
PDB file: bmst000172

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Natural Isotopic formula weight: 89.0931800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1N138.837
2C253.448
3C318.791
4C4185.223
5H71.694
6H80.604
7H94.700
8H101.932
9H112.673
10H122.713
11H136.399

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