SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D NOESY 10 mM glycopeptide ? 90% H2O/10% D2O 4.5 1 291
2 3D_TOCSY_NOESY 10 mM glycopeptide ? 90% H2O/10% D2O 4.5 1 291
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
VNMR, NMRPIPE, X-PLOR, Torsion Space Simulated Annealing refinement based on 107 NOE's 11 J coupling restraints and 3 dihedral restraints. See citation for full description. 1
NMR Ensemble Information
Conformer Selection Criteria No NOE violations greter than 0.15A, no coupling violation greater than 0.5 Hz, no angle violation greater than 5 deg.
Conformers Calculated Total Number 200
Conformers Submitted Total Number 59
Representative Model 1 (closest to the average)
Computation: NMR Software
# Classification Version Software Name Author
1 collection 6.1 VNMR Varian Inc.
2 data analysis 6.1 VNMR Varian Inc.
3 data analysis 2.1 NMRPipe Delaglio
4 refinement 98 X-PLOR Brunger/MSI
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