We have obtained the 13CR chemical shift tensors for each amino acid in the protein GB1. We then developed a CST force field and incorporated this into the Xplor-NIH structure determination program. GB1 structures obtained by using CST restraints had improved precision over those obtained in the absence of CST restraints and were also more accurate. When combined with isotropic chemical shifts,...

A novel method of chemical shift imaging utilizing echoplanar imaging (EPI) has been developed for the purpose of improving the spatial resolution of metabolite images for the specific goal of high spatial resolution mapping of neuronal content. An EPI sequence was modified to allow temporal offsets of the 180 degree refocusing pulse that encode the chemical shift information into the phase of ...

A series of cyclic hydrocarbons analogs where a carbon displays unusual planar tetracoordinate structure is proposed, employing hybrid density functional theory calculations using B3LYP functional and 6-311+G** basis set. Various strategies were employed to design the neutral planar tetracoordinate hydrocarbon analogs. The same strategy is employed for designing the planar tetracoordinate boron...

Several inconsistencies have been noted during recent systematic studies of the validity of additivity relationships (1-6) in the C chemical shifts of substituted pyridines. These showed that substantial errors could be introduced if care is not taken to use, for a given solvent, approximately the same concentration for all solutes; in our case this applied to monosubstituted and polysubstitute...

Several arylsulphonamides of the configuration, 4-X-C6H4SO2NH2 (where X1⁄4H; CH3; C2H5; F; Cl; Br; I or NO2) and i-X, j-YC6H3SO2NH2 (where i-X, j-Y1⁄4 2,3-(CH3)2; 2,4-(CH3)2; 2,5-(CH3)2; 2-CH3,4-Cl; 2-CH3,5-Cl; 3-CH3,4-Cl; 2,4-Cl2 or 3,4-Cl2) were prepared, and their infrared spectra were measured in the solid state. The NMR spectra were recorded in solution. N H asymmetric and symmetric stretc...

Fig. 2: Illustration of the shift distance of the water peaks between 23.5 and 39.5 °C (0.095 ppm) adjusted by Cr/PCr at 3.02 ppm as temperature independent reference. Due to the excessive intensity of water the other resonances were presented with a magnification factor of 1500. Fig. 3: Correlation between temperature and chemical shift distance of the H2O signal compared to tCho (a) and Cr/PC...

Knowledge of chemical shift-structure relationships could greatly facilitate the NMR chemical shift assignment and structure refinement processes that occur during peptide/protein structure determination via NMR spectroscopy. To determine whether such correlations exist for polar side chain containing amino acid residues the serine dipeptide model, For-L-Ser-NH(2), was studied. Using the GIAO-R...

We present ab-initio calculations of secondary isotope effects on NMR chemical shieldings. The change of the NMR chemical shift of a certain nucleus that is observed if another nucleus is replaced by a different isotope can be calculated by computing vibrational corrections on the NMR parameters using electronic structure methods. We demonstrate that the accuracy of the computational results is...