SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
12D 1H-15N HSQC1 mM [U-100% 13C; U-100% 15N] protein90% H2O/10% D2O0.1 M6.51 atm298Bruker DRX 600
22D 1H-13C HSQC aliphatic1 mM [U-100% 13C; U-100% 15N] protein90% H2O/10% D2O0.1 M6.51 atm298Bruker DRX 600
32D 1H-13C HSQC aromatic1 mM [U-100% 13C; U-100% 15N] protein90% H2O/10% D2O0.1 M6.51 atm298Bruker DRX 600
43D HNCO1 mM [U-100% 13C; U-100% 15N] protein90% H2O/10% D2O0.1 M6.51 atm298Bruker DRX 600
53D CBCA(CO)NH1 mM [U-100% 13C; U-100% 15N] protein90% H2O/10% D2O0.1 M6.51 atm298Bruker DRX 600
123D HNCACB1 mM [U-100% 13C; U-100% 15N] protein90% H2O/10% D2O0.1 M6.51 atm298Bruker DRX 600
113D HCCH-TOCSY1 mM [U-100% 13C; U-100% 15N] protein90% H2O/10% D2O0.1 M6.51 atm298Bruker DRX 600
103D C(CO)NH1 mM [U-100% 13C; U-100% 15N] protein90% H2O/10% D2O0.1 M6.51 atm298Bruker DRX 600
93D H(CCO)NH1 mM [U-100% 13C; U-100% 15N] protein90% H2O/10% D2O0.1 M6.51 atm298Bruker DRX 600
83D 1H-15N NOESY1 mM [U-100% 13C; U-100% 15N] protein90% H2O/10% D2O0.1 M6.51 atm298Bruker DRX 600
73D 1H-13C NOESY aliphatic1 mM [U-100% 13C; U-100% 15N] protein90% H2O/10% D2O0.1 M6.51 atm298Bruker DRX 600
63D 1H-13C NOESY aromatic1 mM [U-100% 13C; U-100% 15N] protein90% H2O/10% D2O0.1 M6.51 atm298Bruker DRX 600
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDRX600
NMR Refinement
MethodDetailsSoftware
simulated annealingAmber
NMR Ensemble Information
Conformer Selection Criteriastructures with the least restraint violations
Conformers Calculated Total Number50
Conformers Submitted Total Number25
Representative Model1 (fewest violations)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementAmberCase, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman
2structure calculationCYANAGuntert, Mumenthaler and Wuthrich
3chemical shift assignmentSparkyGoddard
4collectionTopSpinBruker Biospin