SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-1H NOESY0.7 mM non-label 195% H2O/5% D2O50 mM4.01 atm285Bruker advance II 900
22D 1H-1H TOCSY0.7 mM non-label 195% H2O/5% D2O50 mM4.01 atm285Bruker advance II 900
3natural 13C -HSQC0.7 mM non-label 195% H2O/5% D2O50 mM4.01 atm285Bruker advance II 900
42D DQF-COSY0.7 mM non-label 195% H2O/5% D2O50 mM4.01 atm285Bruker advance II 900
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1Brukeradvance 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
5chemical shift assignmentCARAKeller and Wuthrich
6structure calculationCYANAGuntert, Mumenthaler and Wuthrich
7data analysisTALOSCornilescu, Delaglio and Bax