SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC1.7 mM [U-99% 13C; U-99% 15N] protein_1, 50 mM sodium phosphate, 10 mM beta-mercaptoethanol, 150 mM sodium chloride90% H2O/10% D2O1508ambient293.15
23D HBHA(CO)NH1.7 mM [U-99% 13C; U-99% 15N] protein_1, 50 mM sodium phosphate, 10 mM beta-mercaptoethanol, 150 mM sodium chloride90% H2O/10% D2O1508ambient293.15
33D HNCA1.7 mM [U-99% 13C; U-99% 15N] protein_1, 50 mM sodium phosphate, 10 mM beta-mercaptoethanol, 150 mM sodium chloride90% H2O/10% D2O1508ambient293.15
43D CBCA(CO)NH1.7 mM [U-99% 13C; U-99% 15N] protein_1, 50 mM sodium phosphate, 10 mM beta-mercaptoethanol, 150 mM sodium chloride90% H2O/10% D2O1508ambient293.15
53D 1H-13C NOESY aliphatic1.7 mM [U-99% 13C; U-99% 15N] protein_1, 50 mM sodium phosphate, 10 mM beta-mercaptoethanol, 150 mM sodium chloride90% H2O/10% D2O1508ambient293.15
63D 1H-13C NOESY aromatic1.7 mM [U-99% 13C; U-99% 15N] protein_1, 50 mM sodium phosphate, 10 mM beta-mercaptoethanol, 150 mM sodium chloride90% H2O/10% D2O1508ambient293.15
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAVANCE600
NMR Refinement
MethodDetailsSoftware
simulated annealingSparky
NMR Ensemble Information
Conformer Selection Criteriatarget function
Conformers Calculated Total Number20
Conformers Submitted Total Number20
Representative Model1 (lowest energy)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1chemical shift assignmentSparkyGoddard
2refinementAmberCase, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman