XLSY: Extra‐Large NMR Spectroscopy

Abstract

NMR studies of intrinsically disordered proteins and other complex biomolecular systems require spectra with the highest resolution and dimensionality.A ne fficient approach, extra-large NMR spectroscopy, is presented for experimental data collection, reconstruction, and handling of very large NMR spectra by acombination of the radial and non-uniform sampling, an ew processing algorithm, and rigorous statistical validation. We demonstrate the first high-quality reconstruction of af ull seven-dimensional HNCOCACONH and two five-dimensional HACACONH and HN(CA)CONH experiments for ar epresentative intrinsically disordered protein asynuclein. XLSY will significantly enhance the NMR toolbox in challenging biomolecular studies.Supportinginformation and the ORCID identification number(s) for the author(s) of this article can be found under: https://doi.org/10.

Linear discriminant analysis reveals hidden patterns in NMR chemical shifts of intrinsically disordered proteins

“…For optimal resolution, non-uniform sampling (NUS) must be used for signal acquisition, with a variety of possibilities for processing. As we had a 3D HNCO at our disposal, we were able to process the data using a sparse multidimensional Fourier transform [26,31], but numerous other options are possible, including compressed sensing [32,33], maximum entropy [34], variants of the CLEAN algorithm [35,36], projection spectroscopy [37], and many others [38][39][40][41]. The proper separation of NH resonances is particularly important, since it affects the proper determination of the most differentiating chemical shifts (C β , H β ) and formation of spin systems.…”

NMR spectrum reconstruction as a pattern recognition problem

“…To address this problem, experimental time is saved by not measuring the major fraction of the US data in the widely used approach called non-uniform sampling (NUS). Since Fourier transform can no longer produce high quality spectra reconstruction from the NUS data, many alternative signal processing techniques were developed in the past years [3][4][5][6][7][8][9][10][11][12][13][14][15]. Reconstruction of a spectrum from NUS, i.e.…”

NMR spectrum reconstruction as a pattern recognition problem

“…To address this problem, the major fraction of the US data is not measured in the approach called Non-Uniform Sampling (NUS), mainly used in modern experiments. Since Fourier transform can no longer produce high quality spectra reconstruction from the NUS data, many alternative signal processing techniques were developed in the past years [3][4][5][6][7][8][9][10][11][12][13][14][15]. Reconstruction of a spectrum from NUS, i.e.…”