SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-15N HSQC 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
2 2D 1H-13C HSQC aliphatic 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
3 3D HNCACB 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
4 3D HN(COCA)CB 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
5 3D HNCO 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
6 3D HN(CA)CO 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
7 3D HBHA(CO)NH 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
8 3D HCCH-TOCSY 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
9 2D 1H-13C HSQC aromatic 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
10 3D 1H-15N NOESY 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
11 3D 1H-13C NOESY aliphatic 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
12 2D (HB)CB(CGCD)HD 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
13 2D (HB)CB(CGCDCE)HE 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
14 2D CB-CG 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
15 3D 1H-13C NOESY aromatic 2.8 mM [U-100% 13C; U-100% 15N] KABLE2.5, 100 mM sodium chloride, 20 mM HEPES, 10 % [U-2H] D2O, 90 % H2O, 90% H2O/10% D2O 118 90% H2O/10% D2O 6.9 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE III 800
NMR Refinement
Method Details Software
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 100
Conformers Submitted Total Number 10
Representative Model 1 (lowest energy)
Computation: NMR Software
# Classification Version Software Name Author
1 collection 3.7 TopSpin Bruker Biospin
2 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
7 processing 3.7 TopSpin Bruker Biospin
6 peak picking ? CcpNmr Analysis CCPN
3 chemical shift assignment ? CcpNmr Analysis CCPN
5 structure calculation ? CYANA Guntert, Mumenthaler and Wuthrich
8 refinement ? CNS Brunger, Adams, Clore, Gros, Nilges and Read
4 refinement ? X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
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