L-phenylalanine (C9 H11 N O2)

bmst000255 Theoretical Data

Entry STAR file: bmst000255.str
Generated Data for: L-phenylalanine
BMRB Entry DOI: doi:10.13018/BMST000255
PDB file: bmst000255

Displaying

Natural Isotopic formula weight: 165.1891400000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1127.360
2C2128.226
3C3128.400
4C4130.422
5C5133.599
6C637.847
7C7139.036
8C855.208
9C9179.914
10N1046.068
11H138.471
12H148.505
13H158.533
14H168.420
15H179.081
16H183.674
17H193.824
18H204.317
19H211.803
20H221.235
21H236.218

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