SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 3D HNCO 70 uM [U-100% 13C; U-100% 15N] CSE, 20 mM None TRIS, 100 mM None sodium chloride, 90% H2O/10% D2O 116 90% H2O/10% D2O 7.9 ambient 293
2 3D HNCA 70 uM [U-100% 13C; U-100% 15N] CSE, 20 mM None TRIS, 100 mM None sodium chloride, 90% H2O/10% D2O 116 90% H2O/10% D2O 7.9 ambient 293
3 3D C(CO)NH 70 uM [U-100% 13C; U-100% 15N] CSE, 20 mM None TRIS, 100 mM None sodium chloride, 90% H2O/10% D2O 116 90% H2O/10% D2O 7.9 ambient 293
4 3D C(CACO)NH 70 uM [U-100% 13C; U-100% 15N] CSE, 20 mM None TRIS, 100 mM None sodium chloride, 90% H2O/10% D2O 116 90% H2O/10% D2O 7.9 ambient 293
5 3D CCH-TOCSY 70 uM [U-100% 13C; U-100% 15N] CSE, 20 mM None TRIS, 100 mM None sodium chloride, 90% H2O/10% D2O 116 90% H2O/10% D2O 7.9 ambient 293
6 3D CCH-TOCSY (arom) 70 uM [U-100% 13C; U-100% 15N] CSE, 20 mM None TRIS, 100 mM None sodium chloride, 90% H2O/10% D2O 116 90% H2O/10% D2O 7.9 ambient 293
7 2D Plush-TACSY 70 uM [U-100% 13C; U-100% 15N] CSE, 20 mM None TRIS, 100 mM None sodium chloride, 90% H2O/10% D2O 116 90% H2O/10% D2O 7.9 ambient 293
8 3D CNH-NOESY 70 uM [U-100% 13C; U-100% 15N] CSE, 20 mM None TRIS, 100 mM None sodium chloride, 90% H2O/10% D2O 116 90% H2O/10% D2O 7.9 ambient 293
9 2D NOESY (14N-filtered) 70 uM [U-100% 13C; U-100% 15N] CSE, 20 mM None TRIS, 100 mM None sodium chloride, 90% H2O/10% D2O 116 90% H2O/10% D2O 7.9 ambient 293
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
matrix relaxation Restraints for this entry are used to build intermidiate ensembles. Final refinement is done directly against the CNH-NOESY dataDirect refinement against input CNH-NOESY data 1
NMR Ensemble Information
Conformer Selection Criteria back calculated data agree with experimental NOESY spectrum
Conformers Calculated Total Number 12200
Conformers Submitted Total Number 12
Representative Model 1 (medoid)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement ? CoMAND ElGamacy, Riss, Zhu, Truffault, Murray, Coles
2 structure calculation ? X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
5 chemical shift assignment ? Sparky Goddard
6 collection ? TopSpin Bruker Biospin
7 processing ? TopSpin Bruker Biospin
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