BMRB

Biological Magnetic Resonance Data Bank


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

Caffeine ()

bmst000229 Theoretical Data

Entry STAR file: bmst000229.str
Generated Data for: Caffeine
BMRB Entry DOI: doi:10.13018/BMST000229
PDB file: bmst000229

Displaying

Natural Isotopic formula weight:

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C132.087
2C231.829
3C329.325
4C4146.454
5C5114.522
6C6152.961
7C7163.782
8C8157.211
9N9259.571
10N10161.445
11N11122.914
12N12161.025
13H154.649
14H164.649
15H176.742
16H184.311
17H194.311
18H205.559
19H214.010
20H224.010
21H235.760
22H248.399

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