NMR software | Name | Version | Developer | Classification |
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XwinNMR | 3.5 | Bruker BiospincollectionXwinNMR | 3.5 | Bruker Biospinprocessing NMRPipe | | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and BaxprocessingNMRDraw | | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and BaxprocessingMARS | | Jung adn Markus Zweckstetterchemical shift calculationGARANT | | Bartels, Guntert, Billeter and Wuthrichchemical shift calculationNMRView | | Johnson, One Moon Scientificdata analysisNMRView | | Johnson, One Moon Scientificpeak pickingNMRView | | Johnson, One Moon Scientificchemical shift assignmentTALOS | | Cornilescu, Delaglio and Baxdata analysis CYANA | | Guntert, Mumenthaler and Wuthrichstructure solution Amber | | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, and KollrefinementProcheckNMR | | Laskowski and MacArthurdata analysisVADAR | | DS Wishartdata analysisMOLMOL | | Koradi, Billeter and Wuthrichdata analysis | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |
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Refinement | Method: torsion angle dynamics / Software ordinal: 1 Details: stucture calculation with torsion angel dynamics, the 20 conformers with the lowest final CYANA target were subjected to restrained energy minimization energy in vacuo with the program AMBER7 |
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NMR representative | Selection criteria: lowest energy |
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NMR ensemble | Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 20 / Conformers submitted total number: 20 |
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