how to calculate coupling constant in mestrenova

The most impactful data hosted by BMRB has been the collection of 9 million assigned 1H, 13C, 15N, and 31P chemical shifts for proteins and nucleic acids. With the support of the bio-NMR community by depositing data, BMRB now contains over 14,000 curated depositions. The Biological Magnetic Resonance Data Bank ( Ulrich et al., 2008), BMRB, (bmrb.io) was conceived and launched by John Markley and Eldon Ulrich 40 years ago and has grown to become an indispensable resource for nuclear magnetic resonance (NMR) structural biology, and is emerging as a resource for all aspects of biomolecular NMR, including metabolomics. Utilization of BMRB and NMRbox in tandem will enable additional advances, such as machine learning, that are poised to become increasingly powerful. Combining BMRB and NMRbox helps speed and simplify workflows that utilize BMRB, and enables facile federation of BMRB with other data repositories. NMRbox also fosters the development and deployment of complex meta-software. BMRB and NMRbox both facilitate reproducible research. NMRbox is less than a decade old, but complements BMRB by providing NMR software and high-performance computing resources, facilitating the reuse of software resources. It fosters the reuse of data resources in structural biology by embodying the FAIR data principles (Findable, Accessible, Inter-operable, and Re-usable). The Biological Magnetic Resonance Data Bank (BMRB) has served the NMR structural biology community for 40 years, and has been instrumental in the development of many widely-used tools.

Department of Molecular Biology and Biophysics, UConn Health, Farmington, CT, United States.

How to calculate coupling constant in mestrenova