SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 2mM [U-100% 13C; U-100% 15N]AcSp1-RP-1, 95%H2O/5%D2O 0 95% H2O/5% D2O 6.0 ambient 298
2 2D 1H-13C HSQC aliphatic 2mM [U-100% 13C; U-100% 15N]AcSp1-RP-1, 95%H2O/5%D2O 0 95% H2O/5% D2O 6.0 ambient 298
3 2D 1H-13C HSQC aromatic 2mM [U-100% 13C; U-100% 15N]AcSp1-RP-1, 95%H2O/5%D2O 0 95% H2O/5% D2O 6.0 ambient 298
4 3D HNCA 2mM [U-100% 13C; U-100% 15N]AcSp1-RP-1, 95%H2O/5%D2O 0 95% H2O/5% D2O 6.0 ambient 298
5 3D HN(CO)CA 2mM [U-100% 13C; U-100% 15N]AcSp1-RP-1, 95%H2O/5%D2O 0 95% H2O/5% D2O 6.0 ambient 298
6 3D HCCH-TOCSY 2mM [U-100% 13C; U-100% 15N]AcSp1-RP-1, 95%H2O/5%D2O 0 95% H2O/5% D2O 6.0 ambient 298
7 4D time shared 13C/15N-edited NOESY 2mM [U-100% 13C; U-100% 15N]AcSp1-RP-1, 95%H2O/5%D2O 0 95% H2O/5% D2O 6.0 ambient 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE 800
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria target function
Conformers Calculated Total Number 100
Conformers Submitted Total Number 10
Representative Model 1 (fewest violations)
Computation: NMR Software
# Classification Version Software Name Author
1 structure solution 2.1 CYANA Guntert, Mumenthaler and Wuthrich
2 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3 chemical shift assignment ? NMRspy Yu Zheng, Daiwen Yang
4 collection ? TopSpin Bruker Biospin
5 refinement ? CYANA ?
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