BMRB

Biological Magnetic Resonance Data Bank


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

(+)-Biotin ()

bmst000303 Theoretical Data

Entry STAR file: bmst000303.str
Generated Data for: (+)-Biotin
BMRB Entry DOI: doi:10.13018/BMST000303
PDB file: bmst000303

Displaying

Natural Isotopic formula weight:

Theoretically calculated chemical shifts

Shift IDAtom IDValue
1C1175.840
2C433.972
3C525.697
4C628.004
5C726.164
6C857.151
7C1040.405
8C1159.757
9N1294.113
10C13155.826
11N1582.134
12C1660.035
13H173.445
14H182.950
15H192.908
16H202.604
17H212.246
18H222.214
19H232.602
20H242.899
21H253.864
22H263.822
23H273.296
24H285.041
25H293.271
26H303.360
27H314.869
28H326.322

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