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

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

doi:https://doi.org/10.5194/mr-2-765-2021

Articles | Volume 2, issue 2

https://doi.org/10.5194/mr-2-765-2021

© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.

Special issue:

Robert Kaptein Festschrift

https://doi.org/10.5194/mr-2-765-2021

© Author(s) 2021. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 2, issue 2

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

Supplement

https://doi.org/10.5194/mr-2-765-2021-supplement

Data sets

Anomalous amide proton chemical shifts K. Baskaran and C. Wilburn https://doi.org/10.13018/bmrbig29

Model code and software

uwbmrb/rcs: Release for the manuscript (v1.0) C. W. Wilburn and K. Baskaran https://doi.org/10.5281/zenodo.5585590

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.