Articles | Volume 2, issue 2
https://doi.org/10.5194/mr-2-765-2021
https://doi.org/10.5194/mr-2-765-2021
Research article
 | 
25 Oct 2021
Research article |  | 25 Oct 2021

Anomalous amide proton chemical shifts as signatures of hydrogen bonding to aromatic sidechains

Kumaran Baskaran, Colin W. Wilburn, Jonathan R. Wedell, Leonardus M. I. Koharudin, Eldon L. Ulrich, Adam D. Schuyler, Hamid R. Eghbalnia, Angela M. Gronenborn, and Jeffrey C. Hoch

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Latest update: 21 Feb 2024
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Short summary
The Biological Magnetic Resonance Data Bank (BMRB) has been used to identify overall trends, for example, the relationship between chemical shift and backbone conformation. The BMRB archive has grown so that statistical outliers are sufficiently numerous to afford insights into unusual or unique structural features in proteins. We analyze amide proton chemical shift outliers to gain insights into the occurrence of hydrogen bonds between an amide NH and the p-pi cloud of aromatic sidechains.