Optimal control theory enables homonuclear decoupling without Bloch–Siegert shifts in NMR spectroscopy

Paul W. Coote, Scott A. Robson, Abhinav Dubey, Andras Boeszoermenyi, Mengxia Zhao, Gerhard Wagner and Haribabu Arthanari ()
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Paul W. Coote: Harvard Medical School
Scott A. Robson: Harvard Medical School
Abhinav Dubey: Dana-Farber Cancer Institute
Andras Boeszoermenyi: Harvard Medical School
Mengxia Zhao: Harvard University
Gerhard Wagner: Harvard Medical School
Haribabu Arthanari: Harvard Medical School

Nature Communications, 2018, vol. 9, issue 1, 1-9

Abstract: Abstract The Bloch–Siegert shift is a phenomenon in NMR spectroscopy and atomic physics in which the observed resonance frequency is changed by the presence of an off-resonance applied field. In NMR, it occurs especially in the context of homonuclear decoupling. Here we develop a practical method for homonuclear decoupling that avoids inducing Bloch–Siegert shifts. This approach enables accurate observation of the resonance frequencies of decoupled nuclear spins. We apply this method to increase the resolution of the HNCA experiment. We also observe a doubling in sensitivity for a 30 kDa protein. We demonstrate the use of band-selective Cβ decoupling to produce amino acid-specific line shapes, which are valuable for assigning resonances to the protein sequence. Finally, we assign the backbone of a 30 kDa protein, Human Carbonic Anhydrase II, using only HNCA experiments acquired with band-selective decoupling schemes, and instrument time of one week.

Date: 2018
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DOI: 10.1038/s41467-018-05400-4

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