Work

Automated Chemical Shift Assignments of MAS Solid-State NMR Spectra of Complex Protein Systems by ssPINE/ssPINE-POKY

Year: 2025

Type: article

Abstract: Solid-state Nuclear Magnetic Resonance (ssNMR) spectroscopy enables studying complex macromolecules with low solubility. Compared to solution NMR, few tools exist for biomacromolecule-ssNMR data analysis. A key challenge is assigning spin systems due to low peak dispersion. Broad peaks from large quadrupolar couplings and shift anisotropy cause significant overlap and missing peaks. To address this, we introduce ssPINE-POKY, a user-friendly graphical user interface (GUI) integrated into the POKY suite. ssPINE-POKY streamlines the automation of spin system recognition and chemical shift assignment in multidimensional ssNMR spectra by integrating the ssPINE algorithm within an intuitive interface. The platform allows easy and fast job submission, real-time result visualization, and enhanced analysis through additional built-in tools, significantly improving the efficiency of ssNMR data interpretation.

Source: Applied Sciences

DOI: 10.3390/app15126563

Authors: Andrea Estefania Lopez Giraldo, Mehdi Rahimi, Woonghee Lee

Institution: University of Colorado Denver

Language: English

Topic: Advanced NMR Techniques and Applications

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,896

Funders: National Science Foundation, University of Colorado Denver