N-Acetyl-L-Alanine (C5 H9 N O3)

bmst000201 Theoretical Data

Entry STAR file: bmst000201.str
Generated Data for: N-Acetyl-L-Alanine
BMRB Entry DOI: doi:10.13018/BMST000201
PDB file: bmst000201

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Natural Isotopic formula weight: 131.1298600000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C118.446
2C255.974
3C3184.627
4N6127.175
5C7176.091
6C920.408
7H102.528
8H112.811
9H122.658
10H134.709
11H144.894
12H152.707
13H163.224
14H173.447
15H186.413

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