title: Rapid prediction of multi-dimensional NMR data sets.
abstract: We present a computational environment for Fast Analysis of multidimensional NMR DAta Sets (FANDAS) that allows assembling multidimensional data sets from a variety of input parameters and facilitates comparing and modifying such "in silico" data sets during the various stages of the NMR data analysis. The input parameters can vary from (partial) NMR assignments directly obtained from experiments to values retrieved from in silico prediction programs. The resulting predicted data sets enable a rapid evaluation of sample labeling in light of spectral resolution and structural content, using standard NMR software such as Sparky. In addition, direct comparison to experimental data sets can be used to validate NMR assignments, distinguish different molecular components, refine structural models or other parameters derived from NMR data. The method is demonstrated in the context of solid-state NMR data obtained for the cyclic nucleotide binding domain of a bacterial cyclic nucleotide-gated channel and on membrane-embedded sensory rhodopsin II. FANDAS is freely available as web portal under WeNMR (                   http://www.wenmr.eu/services/FANDAS                                    ).
authors.affiliation: Bijvoet Center for Biomolecular Research, Utrecht University, Padualaan CH, Utrecht, The Netherlands.
authors.forename: Sabine
authors.initials: S
authors.lastname: Gradmann
authors.forename: Christian
authors.initials: C
authors.lastname: Ader
authors.forename: Ines
authors.initials: I
authors.lastname: Heinrich
authors.forename: Deepak
authors.initials: D
authors.lastname: Nand
authors.forename: Marc
authors.initials: M
authors.lastname: Dittmann
authors.forename: Abhishek
authors.initials: A
authors.lastname: Cukkemane
authors.forename: Marc
authors.initials: M
authors.lastname: van Dijk
authors.forename: Alexandre M J J
authors.initials: AM
authors.lastname: Bonvin
authors.forename: Martin
authors.initials: M
authors.lastname: Engelhard
authors.forename: Marc
authors.initials: M
authors.lastname: Baldus
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D054815:Cyclic Nucleotide-Gated Cation Channels / Q000737:chemistry; D016208:Databases, Factual; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D025603:Sensory Rhodopsins / Q000737:chemistry; D012984:Software
chemical_list: D054815:Cyclic Nucleotide-Gated Cation Channels; D025603:Sensory Rhodopsins