SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-13C HSQC0.7 mM non-label 195% H2O/5% D2O50 mM41 atm298Bruker AVANCE II 900
22D 1H-1H TOCSY0.7 mM non-label 195% H2O/5% D2O50 mM41 atm298Bruker AVANCE II 900
32D 1H-1H NOESY0.7 mM non-label 195% H2O/5% D2O50 mM41 atm298Bruker AVANCE II 900
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE II900
NMR Refinement
MethodDetailsSoftware
simulated annealingX-PLOR NIH
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementX-PLOR NIHSchwieters, Kuszewski, Tjandra and Clore
2structure calculationX-PLOR NIHSchwieters, Kuszewski, Tjandra and Clore
3chemical shift assignmentXEASYBartels et al.
4processingTALOSCornilescu, Delaglio and Bax
5processingCYANAGuntert, Mumenthaler and Wuthrich