BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Salicylate ()

bmst000286 Theoretical Data

Entry STAR file: bmst000286.str
Generated Data for: Salicylate
BMRB Entry DOI: doi:10.13018/BMST000286
PDB file: bmst000286

Displaying

Natural Isotopic formula weight:

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C4165.190
2C5159.273
3C6123.470
4C7116.639
5C8129.209
6C9133.352
7C10119.709
8H117.071
9H125.137
10H137.543
11H148.513
12H158.486
13H168.133

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