This article explores the chemical shifts and coupling constants in low-field NMR spectroscopy.

As NMR chemical shifts are dependent on sample temperature it is important to use the same temperature for all samples used in a given experiment. Therefore, in NMR-based metabolomics, the spectra ...

Theoretical predictions of NMR chemical shifts from first-principles can greatly facilitate experimental interpretation and structure identification of molecules in gas, solution, and solid-state ...

Various conformers of the backbone are spectrally resolved due to the exquisite sensitivity of Nuclear Magnetic Resonance (NMR) shifts to local conformations, and NMR methods allow us to directly ...

The procedure requires spectra with an information content that is sufficient to unambiguously assign chemical shifts without any prior knowledge about the protein structure. The exact amount of ...

NMR-derived chemical shifts are structural fingerprints that are sensitive to the underlying conformational distributions of molecules. Thus, chemical shift data are now routinely used to infer the ...

We present a sequential QM/MM study of the gas-liquid chemical shifts of water. Extensive quantum chemical calculations using density functional theory have been performed for structures of liquid ...

Graph neural network for predicting NMR chemical shifts This library is the code and a pre-trained model to predict NMR chemical shifts from protein structures and organic molecules. It relies on the ...

Abstract On two dimensional maps of 1 H- 13 C correlation spectroscopy (H-C COSY) analysis for the mannan of Candida tropicalis, nine cross peaks of anomeric proton and carbon were useful for the ...

Nuclear spin noise allows passive monitoring of magnetization using the sole NMR detection circuit. Here, the authors report spectroscopic signatures of low abundance molecules and of weak ...

NMR chemical shift tensors (CSTs) in proteins, as well as their orientations, represent an important new restraint class for protein structure refinement and determination. Here, we present the first ...