NMR software | Name | Version | Developer | Classification |
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Sparky | 3.113 | Goddardchemical shift assignmentSparky | 3.113 | Goddarddata analysisSparky | 3.113 | Goddardpeak picking NMRPipe | 5 | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Baxdata analysis NMRPipe | 5 | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Baxpeak picking NMRPipe | 5 | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and BaxprocessingNMRDraw | 5 | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Baxdata analysisNMRDraw | 5 | Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Baxpeak pickingModelFree | 4.2 | Palmerdata analysisPSVS | 1.4 | Bhattacharya and Montelionedata analysisTALOS | 1.2009.0721.18Cornilescu, Delaglio and Baxdata analysis X-PLOR NIH | 2.24 | Schwieters, Kuszewski, Tjandra and Clorerefinement X-PLOR NIH | 2.24 | Schwieters, Kuszewski, Tjandra and Clorestructure solution | | | | | | | | | | | | | | | | | | | | | | | | | | |
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Refinement | Method: simulated annealing / Software ordinal: 1 |
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NMR constraints | NOE constraints total: 449 / NOE intraresidue total count: 109 / NOE long range total count: 66 / NOE medium range total count: 144 / NOE sequential total count: 130 / Protein chi angle constraints total count: 4 / Protein other angle constraints total count: 0 / Protein phi angle constraints total count: 18 / Protein psi angle constraints total count: 18 |
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NMR representative | Selection criteria: lowest energy |
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NMR ensemble | Average torsion angle constraint violation: 0 ° Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 60 / Conformers submitted total number: 10 / Maximum lower distance constraint violation: 1 Å / Maximum torsion angle constraint violation: 0 ° / Maximum upper distance constraint violation: 1 Å |
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NMR ensemble rms | Distance rms dev: 0.031 Å |
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