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

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Cited articles

Armstrong, K. M., Fairman, R., and Baldwin, R. L.: The (i,i+4) Phe-His interaction studied in an alanine-based alpha-helix, J. Mol. Biol., 230, 284–291,, 1993. 
Baskaran, K. and Wilburn, C.: Anomalous amide proton chemical shifts, BMRbig [data set],, 2021. 
Berjanskii, M., Arndt, D., Liang, Y., and Wishart, D. S.: A robust algorithm for optimizing protein structures with NMR chemical shifts, J. Biomol. NMR, 63, 255–264,, 2015. 
Berjanskii, M. V. and Wishart, D. S.: A simple method to predict protein flexibility using secondary chemical shifts, J. Am. Chem. Soc., 127, 14970–14971,, 2005. 
Bourne, P. E., Berman, H. M., McMahon, B., Watenpaugh, K. D., Westbrook, J. D., and Fitzgerald, P. M. D.: The Macromolecular Crystallographic Information File (mmCIF), Method. Enzymol., 277, 571–590, 1997. 
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.