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NOE assignment with ARIA 2.0: the nuts and bolts.


Habeck,  M
Department Empirical Inference, Max Planck Institute for Biological Cybernetics, Max Planck Society;

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Habeck, M., Rieping W, Linge, J., & Nilges, M. (2004). NOE assignment with ARIA 2.0: the nuts and bolts. In Protein NMR Techniques (pp. 379-402). Totowa, NJ 07512, USA: Humana Press.

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The assignment of nuclear Overhauser effect (NOE) resonances is the crucial step in determining the three-dimensional structure of biomolecules from nuclear magnetic resonance (NMR) data. Our program, Ambiguous Restraints for Iterative Assignment (ARIA), treats Noe assignment as an integral part of the structure determination process. This chapter briefly outlines the method and discusses how to carry out a complete structure determination project with the new version 2.0 of ARIA. Two new features greatly streamline the procedure: a new graphical user interface (GUI) and the incorporation of the data model of the Collaborative Computing Project for the NMR community (CCPN). The GUI supports the user in setting up and managing a project. The CCPN data model facilitates data exchange with a great variety of other programs. We give practical guidelines for how to use ARIA and how to analyze results.