3,4-dehydro-d/L-proline (C5 H7 N O2)

bmst000063 Theoretical Data

Entry STAR file: bmst000063.str
Generated Data for: 3,4-dehydro-d/L-proline
BMRB Entry DOI: doi:10.13018/BMST000063
PDB file: bmst000063

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Natural Isotopic formula weight: 113.1145800000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C156.186
2C2135.077
3C3130.797
4C471.953
5N542.509
6C6177.730
7H95.291
8H104.779
9H117.347
10H127.279
11H135.363
12H141.423
13H156.340

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