2MN9

peptoid analogue of maculatin G15 - peptoid trans-Nleu at position 13


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-1H COSY3 mM entity_1-1, 2 mM sodium azide-2, 150 mM [U-2H] SDS-3, 10 mM potassium phosphate-495% H2O/5% D2O6.5ambient310.1
22D 1H-1H TOCSY3 mM entity_1-1, 2 mM sodium azide-2, 150 mM [U-2H] SDS-3, 10 mM potassium phosphate-495% H2O/5% D2O6.5ambient310.1
32D 1H-1H NOESY3 mM entity_1-1, 2 mM sodium azide-2, 150 mM [U-2H] SDS-3, 10 mM potassium phosphate-495% H2O/5% D2O6.5ambient310.1
42D 1H-13C HSQC aliphatic3 mM entity_1-1, 2 mM sodium azide-2, 150 mM [U-2H] SDS-3, 10 mM potassium phosphate-495% H2O/5% D2O6.5ambient310.1
52D 1H-13C HSQC aromatic3 mM entity_1-1, 2 mM sodium azide-2, 150 mM [U-2H] SDS-3, 10 mM potassium phosphate-495% H2O/5% D2O6.5ambient310.1
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAvance900
2BrukerDRX600
NMR Refinement
MethodDetailsSoftware
torsion angle dynamicsTOPSPIN
NMR Ensemble Information
Conformer Selection Criteriatarget function
Conformers Calculated Total Number100
Conformers Submitted Total Number20
Representative Model1 (fewest violations)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionTOPSPIN1.3Bruker Biospin
2processingTOPSPIN1.3Bruker Biospin
3data analysisCARA1.8.4Keller and Wuthrich
4chemical shift assignmentCARA1.8.4Keller and Wuthrich
5geometry optimizationCYANA2.1Guntert, Mumenthaler and Wuthrich
6structure solutionCYANA2.1Guntert, Mumenthaler and Wuthrich
7torsion angle constraints from chemical shiftsTALOS+Shen, Cornilescu, Delaglio and Bax
8refinementCYANA