NMR software | Name | Version | Developer | Classification |
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CNS | 1.2 | Brunger, Adams, Clore, Gros, Nilges and Readgeometry optimizationCNS | 1.2 | Brunger, Adams, Clore, Gros, Nilges and ReadrefinementSparky | | Goddardchemical shift assignmentSparky | | Goddardchemical shift calculationSparky | | Goddardpeak pickingSparky | | Goddarddata analysisSparky | | GoddardprocessingVNMR | | VariancollectionVNMR | | Variandata analysisVNMR | | Varianprocessing Amber | | Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollmdata analysisPyMOL | | Delanodata analysis | | | | | | | | | | | | | | | | | | | | | | | |
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Refinement | Method: DGSA-distance geometry simulated annealing / Software ordinal: 1 |
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NMR representative | Selection criteria: minimized average structure |
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NMR ensemble | Average constraint violations per residue: 0 / Average constraints per residue: 15 / Average distance constraint violation: 0 Å / Average torsion angle constraint violation: 0 ° Conformer selection criteria: structures with no restraint violations Conformers calculated total number: 132 / Conformers submitted total number: 30 Distance constraint violation method: cross validation, accept.inp script in CNS, only conformers with no violations were accepted Maximum distance constraint violation: 0 Å / Maximum lower distance constraint violation: 0 Å / Maximum torsion angle constraint violation: 0 ° / Maximum upper distance constraint violation: 0 Å |
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