Two-Field Transverse Relaxation-Optimized Spectroscopy for the Study of Large Biomolecules – an in Silico Investigation
2020
Biomolecular NMR spectroscopy has greatly benefited from the development of TROSY-type
pulse sequences, in pair with specific labeling. The selection of spin operators with favorable
relaxation properties has led to an increase in the resolution and sensitivity of spectra of large
biomolecules. However, nuclei with a large chemical shift anisotropy (CSA) contribution to
relaxation can still suffer from large linewidths at conventional magnetic fields (higher than 9
T). Here, we introduce the concept of two-field TROSY (2F-TROSY) where the chemical shifts
of nuclei with large CSA is labeled at low fields (ca. 2 T) dramatically reducing the contribution
of CSA to relaxation. Signal detection is performed at high field (> 9 T) on a nucleus with
efficient TROSY interference to yield high-resolution and sensitivity. We use comprehensive
numerical simulations to demonstrate the power of this approach on aromatic 13C-19F spin pairs
for which a TROSY pulse sequence has recently been published. We predict that the 2F-
TROSY experiment shall yield good quality spectra for large proteins (global tumbling
correlation times as high as 100 ns) with one order of magnitude higher sensitivity than the
single-field experiment.
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