L-carnosine (C9 H14 N4 O3)

bmst000187 Theoretical Data

Entry STAR file: bmst000187.str
Generated Data for: L-carnosine
BMRB Entry DOI: doi:10.13018/BMST000187
PDB file: bmst000187

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Natural Isotopic formula weight: 226.2324600000

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1134.262
2C2140.062
3C342.127
4C441.769
5C534.163
6C6129.650
7C751.994
8C8182.043
9C9182.961
10N1034.194
11N11174.203
12N12293.445
13N13128.198
14H178.120
15H188.342
16H193.938
17H202.710
18H214.318
19H223.726
20H234.368
21H244.175
22H256.256
23H261.053
24H270.254
25H2810.782
26H296.448
27H306.694

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