SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-1H NOESY 1.5 mM NA- Synthetic xeno peptide P2, 95% H2O/5% D2O 10 mM PBS 95% H2O/5% D2O 7.4 1 298.15
2 2D 1H-1H TOCSY 1.5 mM NA- Synthetic xeno peptide P2, 95% H2O/5% D2O 10 mM PBS 95% H2O/5% D2O 7.4 1 298.15
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE 850
NMR Refinement
Method Details Software
molecular dynamics ? 1
NMR Ensemble Information
Conformer Selection Criteria all calculated structures submitted
Conformers Calculated Total Number 10
Conformers Submitted Total Number 10
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement ? Amber Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
2 structure calculation ? CYANA Guntert, Mumenthaler and Wuthrich
3 chemical shift assignment ? NMRFAM-SPARKY Lee, Tonelli, and Markley
4 peak picking ? NMRFAM-SPARKY Lee, Tonelli, and Markley
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