SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-1H TOCSY1.0 mM ACE-MET-ASN-TRP-THR-GLY-LEU-TYR-THR-LEU-LEU-SER-ARG-VAL-ASN-ARG-HIS-SER-THR-ALA-ILE-GLY-ARG, 100 mM KCl, 100 uM TSP90% H2O/10% D2O0.1 M7.01 atm288Varian INOVA 600
22D 1H-1H NOESY1.0 mM ACE-MET-ASN-TRP-THR-GLY-LEU-TYR-THR-LEU-LEU-SER-ARG-VAL-ASN-ARG-HIS-SER-THR-ALA-ILE-GLY-ARG, 100 mM KCl, 100 uM TSP90% H2O/10% D2O0.1 M7.01 atm288Varian INOVA 600
32D 1H-13C HSQC1.0 mM ACE-MET-ASN-TRP-THR-GLY-LEU-TYR-THR-LEU-LEU-SER-ARG-VAL-ASN-ARG-HIS-SER-THR-ALA-ILE-GLY-ARG, 100 mM KCl, 100 uM TSP90% H2O/10% D2O0.1 M7.01 atm288Varian INOVA 600
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1VarianINOVA600
2VarianINOVA600
NMR Refinement
MethodDetailsSoftware
simulated annealingCNS
NMR Ensemble Information
Conformer Selection Criteria
Conformers Calculated Total Number
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1collectionVNMRVarian
2processingNMRPipeDelaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
3chemical shift assignmentNMRViewJohnson, One Moon Scientific
4structure calculationCNSBrunger, Adams, Clore, Gros, Nilges and Read
5refinementCNSBrunger, Adams, Clore, Gros, Nilges and Read