SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-1H TOCSY 10 mM sodium phosphate, 90% H2O/10% D2O 25 90% H2O/10% D2O 7.4 1 308
2 2D 1H-1H NOESY 10 mM sodium phosphate, 90% H2O/10% D2O 25 90% H2O/10% D2O 7.4 1 308
3 2D 1H-13C HSQC 10 mM sodium phosphate, 90% H2O/10% D2O 25 90% H2O/10% D2O 7.4 1 308
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE III 800
NMR Refinement
Method Details Software
torsion angle dynamics ? 1
NMR Ensemble Information
Conformer Selection Criteria target function
Conformers Calculated Total Number 100
Conformers Submitted Total Number 20
Representative Model 1 (target function)
Computation: NMR Software
# Classification Version Software Name Author
2 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
1 structure calculation 3.98 CYANA GUNTERT, MUMENTHALER AND WUTHRICH
3 chemical shift assignment ? NMRFAM-SPARKY Lee W., Tonelli M., Markley J.L.
4 geometry optimization ? TALOS-N Shen, Y., Bax, A.
6 peak picking ? NMRFAM-SPARKY Lee W., Tonelli M., Markley J.L.
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