National Biomedical NMR Resource at Madison

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DESCRIPTION (Provided by Applicant, six projects, one sentence for each project): We plan to continue the development of PINE-SPARKY, a software program designed to support rapid and efficient protein NMR assignments. We propose to extend the probabilistic platform utilized by PINE to incorporate NOESY data, additional backbone and side chain experiments (such as CCH-TOCSY and HCCH-COSY), and four-dimensional NMR experiments. The goals of this project are to rewrite the CHIFIT software package so that it can be run on a wide range of computers, used as parts of other software packages such as HIFI-NMR, and can be distributed. With the integration of HIFI and PINE we will be able to realize significant savings from the start of data collection to complete chemical shift assignment and secondary structure determination; in addition, we plan to include NOESY data collection and assignment in the protocol. The goal of this project is to implement HIFI-NMR and HIFI-C on the Bruker Advance III console in a manner similar to the already implemented version for Varian spectrometers.