What is NMR-DB?

NMR-DB is an online database of annotated protein NMR measurements, which can serve as a basis for development and validation of computational methods for protein NMR spectroscopy. In particular, it is established to advance data-driven approaches for end-to-end protein structure solving and evaluation of existing algorithms. NMR-DB has been developed to address unsatisfactory situation, wherein analysis of protein NMR spectra is predominantly performed manually and automation of this process with advanced computational methods is hindered by lack of benchmarks. Each dataset, stored in NMR-DB, represents a single protein, and it contains all NMR spectra recorded to solve its structure, along with their manual analysis (e.g. signal positions, chemical shifts and structure).

Why NMR-DB is needed?

NMR spectroscopy is one of the leading techniques for protein structure elucidation. It has remarkable analytical capabilities, which allow solving a protein structure and studying its dynamics in its nearly-physiological conditions (without crystalization or freezeing the sample). A large obstacle in structural studies with NMR spectroscopy is elaborative data analysis process. Nowadays it takes months of manual work to derive structure from series of recorded NMR spectra. Elimination of this bottleneck is highly desired, but the problem remains unsolved for over 20 years. One of the important technical problems in this research field is lack of publicly available benchmark dataset. Establishing such benchmarks for mature computer science problems (i.e. object detection) were beneficial and lead to models performing respective tasks automatically with human-level performance.