Recommendations for the presentation of NMR structures of proteins and nucleic acids

Cyclic RGD peptides interfere with binding of the Helicobacter pylori protein CagL to integrins αVβ3 and α5β1

“…The restraints are listed in the Supplementary Material, Tables S2-S7. Pseudoatoms were used for non-assigned diastereotopic atoms and are listed according to IUPAC nomenclature (Markley et al 1998). The observed distances were used as restraints in distance geometry (DG) calculations combined with a simulated annealing (SA) step (Xplor-NIH, Schwieters et al 2003) to generate 1,000 structures, which were clustered according to their torsion angles (Guthöhrlein et al 2007).…”

Chemical-shift referencing and resolution stability in gradient LC–NMR (acetonitrile:water)

“…IUPAC has proposed that the primary reference standard for 1 H spectra be ''1% by volume TMS in CDCl 3 " set to 0.0 ppm (with the chemical-shift scales of all X nuclei determined from here) [1,6]. In reversed-phase LC-NMRÃ, TMS is not a useful option, both because of its limited solubility in the polar aqueous mobile phases used and because it can be retained on LC columns.…”

Study of the BPP7a peptide and its β-cyclodextrin complex: physicochemical characterization and complete sequence specific NMR assignments

“…NMR data were processed and analyzed with the Bruker XWINNMR software package (version 3.5) and NMRPIPE & NMR View software, version 5.0.3. 37,[45][46][47][48] For the anti-hypertensive activity evaluation, male SHR (14-16 weeks old) weighing 250-350 g were used. All rats were obtained from Cebio (Centro de Bioterismo do Instituto de Ciências Biológicas, Universidade Federal de Minas Gerais).…”

“…1 H NMR experiments were carried out using presaturation techniques (Figures S1 and S2) and 13 C NMR resonance assignments of BPP7a were obtained by 2D shift-correlated NMR techniques (data not shown). [29][30][31][32][33]37,42,[45][46][47][48]54 The chemical shifts of the hydrogen atoms are summarized in Table S1. The 1 H NMR chemical shift assignment of BPP7a was performed by a sequential strategy using TOCSY and NOESY contour maps, as proposed by Wüthrich ( Figures S3 and S4).…”