SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-1H NOESY 0.156 mM Capped-strapped peptide A37, 95% H2O/5% D2O 100 95% H2O/5% D2O 4.1 1 298
2 2D 1H-1H TOCSY 0.156 mM Capped-strapped peptide A37, 95% H2O/5% D2O 100 95% H2O/5% D2O 4.1 1 298
3 2D 1H-13C HSQC 0.156 mM Capped-strapped peptide A37, 95% H2O/5% D2O 100 95% H2O/5% D2O 4.1 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE II 900
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 100
Conformers Submitted Total Number 20
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement ? X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
2 structure calculation ? X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
3 chemical shift assignment ? Sparky Goddard
4 peak picking ? Sparky Goddard
5 data analysis ? CYANA Guntert, Mumenthaler and Wuthrich
6 data analysis ? TALOS Cornilescu, Delaglio and Bax
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