SOLUTION NMR

NMR Experiment
Experiment Type Sample Contents Ionic Strength Solvent pH Pressure Temprature (K)
1 2D 1H-1H NOESY 4.84 mM lasso peptide C24_A11V2C, 100 % Deuterated DMSO-d6, DMSO 0 DMSO 7 1 298
2 2D 1H-1H TOCSY 4.84 mM lasso peptide C24_A11V2C, 100 % Deuterated DMSO-d6, DMSO 0 DMSO 7 1 298
3 2D 1H-13C HSQC 4.84 mM lasso peptide C24_A11V2C, 100 % Deuterated DMSO-d6, DMSO 0 DMSO 7 1 298
NMR Spectrometer Information
Spectrometer Manufacturer Model Field Strength
1 Bruker AVANCE III HD 600
NMR Refinement
Method Details Software
simulated annealing ? 1
NMR Ensemble Information
Conformer Selection Criteria structures with the lowest energy
Conformers Calculated Total Number 100
Conformers Submitted Total Number 20
Representative Model 1 (closest to the average)
Computation: NMR Software
# Classification Version Software Name Author
1 refinement ? X-PLOR NIH Schwieters, Kuszewski, Tjandra and Clore
2 chemical shift assignment ? CcpNmr Analysis CCPN
3 structure calculation ? ARIA Linge, O'Donoghue and Nilges
4 processing ? NMRPipe Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax
5 collection ? TopSpin Bruker Biospin
6 structure calculation ? CNS Brunger, Adams, Clore, Gros, Nilges and Read
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