SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE NEO 600
NMR Refinement
Method Details Software
simulated annealing ? 5
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 11
Conformers Submitted Total Number 10
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 chemical shift assignment 2.4.2 CcpNmr Analysis CCPN
2 structure calculation 2.52 X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
3 data analysis 2.4.2 CcpNmr Analysis CCPN
4 peak picking 2.4.2 CcpNmr Analysis CCPN
5 refinement 16 Amber Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
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