NMR software | Name | Version | Developer | Classification |
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X-PLOR NIH | 2.9.8Schwieters, Kuszewski, Tjandra and Clorerefinement NMRPipe | | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and BaxprocessingNMRDraw | | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Baxdata analysisSparky | 3.110.Goddardchemical shift assignmentSparky | 3.110.Goddarddata analysisSparky | 3.110.GoddardprocessingXwinNMR | | Bruker BiospincollectionXwinNMR | | Bruker Biospinprocessing | | | | | | | | | | | | | | | | | | | |
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Refinement | Method: simulated annealing / Software ordinal: 1 |
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NMR constraints | NA alpha-angle constraints total count: 27 / NA beta-angle constraints total count: 25 / NA chi-angle constraints total count: 35 / NA delta-angle constraints total count: 35 / NA epsilon-angle constraints total count: 29 / NA gamma-angle constraints total count: 26 / NA other-angle constraints total count: 53 / NA sugar pucker constraints total count: 35 |
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NMR representative | Selection criteria: lowest energy |
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NMR ensemble | Average torsion angle constraint violation: 0.041 ° Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 200 / Conformers submitted total number: 20 / Maximum lower distance constraint violation: 0.08 Å / Maximum torsion angle constraint violation: 1.704 ° / Maximum upper distance constraint violation: 0.412 Å / Torsion angle constraint violation method: X-PLOR NIH |
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NMR ensemble rms | Distance rms dev: 0.018 Å / Distance rms dev error: 0.003 Å |
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