In this article we propose an improved statistical approach for the estimation of mole fraction each conformer in a given conformational equilibrium from measured averaged 13C NMR chemical shifts. As compound has different number conformers, iterative process fitting (backfitting type) is necessary. iteration, two estimates are made, i) to ridge regression model with equality and inequality con...

Three-dimensional, triple resonance NMR techniques are described for measurement of two-bond (intraresidual) and three-bond (sequential) amide deuterium isotope effects on 13CR chemical shifts. Measurements were carried out for uniformly 15N and 13C labeled human ubiquitin equilibrated in a 50% H2O/50% D2O mixed solvent. The three-bond isotope shift, 3∆CR(ND), ranges from about 10-50 ppb, and, ...

The reversible protonation of carbon single-walled nanotubes (SWNTs) in sulfuric acid and Nafion was investigated using solid-state nuclear magnetic resonance (NMR) and Raman spectroscopies. Magic-angle spinning (MAS) was used to obtain high-resolution 13C and 1H-13C cross polarization (CP) NMR spectra. The 13C NMR chemical shifts are reported for bulk SWNTs, H2SO4-treated SWNTs, SWNT-Nafion po...

In this article we present 1H and 13C chemical shift assignments, secondary structural propensity data and normalized temperature coefficient data for N-terminal peptides of Connexin 26 (Cx26), Cx26G12R and Cx32G12R mutants seen in syndromic deafness and Charcot Marie Tooth Disease respectively, published in "Structural Studies of N-Terminal Mutants of Connexin 26 and Connexin 32 Using 1H NMR S...

IUPAC has published a number of recommendations regarding the reporting of nuclear magnetic resonance (NMR) data, especially chemical shifts. The most recent publication [Pure Appl. Chem. 73, 1795 (2001)] recommended that tetramethylsilane (TMS) serve as a universal reference for reporting the shifts of all nuclides, but it deferred recommendations for several aspects of this subject. This docu...

The 13C NMR chemical shifts for functionalized (7,0), (8,0), (9,0), and (10,0) single-walled carbon nanotubes (SWNTs) have been studied computationally using gauge-including projector-augmented plane-wave (GIPAW) density functional theory (DFT). The functional groups NH, NCH3, NCH2OH, and CH2NHCH2 have been considered, and different sites where covalent addition or substitution may occur have b...

in the present study, some new bis-imidazole derivatives have been prepared through four-components condensation of 2,6-bis (4-aminophenyl)-4-p-tolylpyridine, benzaldehyde derivatives, benzil and ammonium acetate in presence of acetic acid. the present methodology offers several advantages such as good yields, simple procedure, milder conditions and the possibility of introducing a variety of s...

Chemical shift prediction plays an important role in the determination or validation of crystal structures with solid-state nuclear magnetic resonance (NMR) spectroscopy. One of the fundamental theoretical challenges lies in discriminating variations in chemical shifts resulting from different crystallographic environments. Fragment-based electronic structure methods provide an alternative to t...

A protocol for high-quality structure determination based on G-matrix Fourier transform (GFT) NMR is presented. Five through-bond chemical shift correlation experiments providing 4D and 5D spectral information at high digital resolution are performed for resonance assignment. These are combined with a newly implemented (4,3)D GFT NOESY experiment which encodes information of 4D 15N/15N-, 13C(al...