L-valine (C5 H11 N O2)

bmst000248 Theoretical Data

Entry STAR file: bmst000248.str
Generated Data for: L-valine
BMRB Entry DOI: doi:10.13018/BMST000248
PDB file: bmst000248

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Natural Isotopic formula weight: 117.1463400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1N143.994
2C262.701
3C3179.753
4C531.128
5C617.934
6C717.540
7H91.753
8H101.350
9H113.628
10H122.765
11H133.496
12H141.953
13H151.693
14H162.135
15H171.870
16H181.992
17H196.058

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