SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D TOCSY0.5 mM NA Peptide, 50 mM U98%-D25 d25-SDS, 0.005 % w/v NA TSP90% H2O/10% D2O0.5 mM peptide mM71 atm298Bruker AVANCE 600
22D NOESY0.5 mM NA Peptide, 50 mM U98%-D25 d25-SDS, 0.005 % w/v NA TSP90% H2O/10% D2O0.5 mM peptide mM71 atm298Bruker AVANCE 600
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE600
NMR Refinement
MethodDetailsSoftware
simulated annealingDYNAMO
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number1000
Conformers Submitted Total Number100
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1processingTopSpinBruker Biospin
2chemical shift assignmentCARAKeller and Wuthrich
3peak pickingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
4structure calculationDYNAMODelaglio and Kuszewski
5refinementDYNAMODelaglio and Kuszewski