SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O 20 90% H2O/10% D2O 6.0 ambient 298
2 2D 1H-13C HSQC 50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O 20 90% H2O/10% D2O 6.0 ambient 298
3 3D CBCA(CO)NH 50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O 20 90% H2O/10% D2O 6.0 ambient 298
4 3D HNCACB 50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O 20 90% H2O/10% D2O 6.0 ambient 298
5 3D HNCO 50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O 20 90% H2O/10% D2O 6.0 ambient 298
6 3D HBHA(CO)NH 50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O 20 90% H2O/10% D2O 6.0 ambient 298
7 3D HN(CO)CA 50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O 20 90% H2O/10% D2O 6.0 ambient 298
8 3D HCCH-TOCSY 50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O 20 90% H2O/10% D2O 6.0 ambient 298
9 3D 1H-15N NOESY 50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O 20 90% H2O/10% D2O 6.0 ambient 298
10 3D 1H-13C NOESY 50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O 20 90% H2O/10% D2O 6.0 ambient 298
11 2D 1H-1H NOESY 50 mM [U-99% 2H] acetic acid-1, 20 mM sodium chloride-2, 90% H2O/10% D2O 20 90% H2O/10% D2O 6.0 ambient 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 50
Conformers Submitted Total Number 15
Representative Model 1 (closest to the average)
Computation: NMR Software
# Classification Version Software Name Author
1 structure solution 2.18 X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
2 chemical shift assignment 5 NMRView Johnson, One Moon Scientific
3 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4 data analysis ? TALOS Cornilescu, Delaglio and Bax
5 refinement 2.18 X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
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