SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 HBHA(CO)NH 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
2 H(CCO)NH 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
3 C(CO)NH 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
4 CBCA (CO) NH 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
5 (Hali)CaliCaroHaro-TOCSY 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
6 HNCA 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
15 3D HNCACB 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
14 3D HNCO 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
13 3D HCCH-TOCSY 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
12 3D CCH-TOCSY 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
11 2D 1H-15N HSQC 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
10 2D 1H-13C CT-HSQC 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
9 3D 1H-15N NOESY 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
8 3D 1H-13C NOESY aliphatic 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
7 3D 1H-13C NOESY aromatic 0.8 mM 99%U-13C, U-15N ROR1Kr, 94% H2O/6% D2O 150 94% H2O/6% D2O 8.0 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
NMR Refinement
Method Details Software
torsion angle dynamics ? 6
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 96
Conformers Submitted Total Number 10
Representative Model 1 (medoid)
Computation: NMR Software
# Classification Version Software Name Author
2 collection ? TopSpin Bruker Biospin
3 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5 peak picking ? Sparky Goddard
1 chemical shift assignment ? PINE Bahrami, Markley, Assadi, and Eghbalnia
4 data analysis ? Sparky Goddard
6 structure calculation ? X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
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