scholarly journals An automated system designed for large scale NMR data deposition and annotation: application to over 600 assigned chemical shift data entries to the BioMagResBank from the Riken Structural Genomics/Proteomics Initiative internal database

2012 ◽  
Vol 53 (4) ◽  
pp. 311-320 ◽  
Author(s):  
Naohiro Kobayashi ◽  
Yoko Harano ◽  
Naoya Tochio ◽  
Eiichi Nakatani ◽  
Takanori Kigawa ◽  
...  
Keyword(s):  
Chemical Shift ◽  
Structural Genomics ◽  
Large Scale ◽  
Automated System ◽  
Nmr Data ◽  
Chemical Shift Data ◽  
Internal Database ◽  
Shift Data

Solvent Effect Correlations for Acetone: IR versus NMR Data for the Carbonyl Group

1989 ◽  
Vol 43 (6) ◽  
pp. 1049-1053 ◽  
Author(s):  
R. A. Nyquist ◽  
C. L. Putzig ◽  
D. L. Hasha
Keyword(s):  
Hydrogen Bonding ◽  
Chemical Shift ◽  
Solvent Effect ◽  
Linear Relationship ◽  
Carbonyl Group ◽  
Mixed Solvent ◽  
Nmr Data ◽  
Chemical Shift Data ◽  
The Relationship ◽  
Shift Data

A linear relationship is found to exist between the carbonyl stretching frequency ( vC=O) and the carbon-13 chemical shift data [δ(13C=O)] for the carbonyl group of 0.345 mole % acetone in a mixed solvent solution ranging from 1.5 to 70.8 mole % CHCl3/CCl4. The correlation shows that as vC=O decreases in frequency δ(13C=O) increases in frequency as the concentration of CHCl3 increases in the acetone/CHCl3/CCl4 solutions. However, the relationship between vC=O and the mole % CHCl3/CCl4 and between δ(13C=O) and the mole % CHCl3/CCl4 is not linear over the concentration range studied. Both hydrogen bonding and bulk dielectric effects most likely contribute to the change in both the IR and NMR data with change in the CHCl3/CCl4 ratio.

Chemical‐Shift Data for Water and Aqueous Solutions

1966 ◽  
Vol 45 (9) ◽  
pp. 3296-3298 ◽  
Author(s):  
Heinrich H. Rüterjans ◽  
Harold A. Scheraga
Keyword(s):  
Chemical Shift ◽  
Aqueous Solutions ◽  
Chemical Shift Data ◽  
Shift Data

scholarly journals Bayesian inference of protein structure from chemical shift data

PeerJ ◽  
2015 ◽  
Vol 3 ◽  
pp. e861 ◽  
Author(s):  
Lars A. Bratholm ◽  
Anders S. Christensen ◽  
Thomas Hamelryck ◽  
Jan H. Jensen
Keyword(s):  
Protein Structure ◽  
Bayesian Inference ◽  
Chemical Shift ◽  
Chemical Shift Data ◽  
Shift Data

Complex fluoroanions in solution. XI. Complexes of silicon, germanium, and titanium tetrafluorides with simple anions

1980 ◽  
Vol 58 (14) ◽  
pp. 1407-1411 ◽  
Author(s):  
S. Brownstein
Keyword(s):  
Magnetic Resonance ◽  
Chemical Shift ◽  
Silicon Germanium ◽  
Chemical Shift Data ◽  
Shift Data

A fluorine-bridged silicon fluoroanion and many hexa-co-ordinate germanium and titanium fluoroanions have been identified in solution via fluorine magnetic resonance. A generalized shceme is used to correlate all fluorine chemical shift data for hexa-coordinate fluorine containing species.

The chemistry of pyrrolic compounds. LV. 13C chemical shift data for the isomeric protoporphyrins

1984 ◽  
Vol 37 (2) ◽  
pp. 335 ◽  
Author(s):  
RJ Abraham ◽  
PS Clezy ◽  
Lv Thuc
Keyword(s):  
Chemical Shift ◽  
Side Chain ◽  
Methine Carbon ◽  
Chemical Shift Data ◽  
13C Chemical Shift ◽  
Derivatives Of ◽  
Shift Data

The 13C n.m.r, spectra of the 15 isomeric protoporphyrin dimethyl esters have been determined. Measurements were made on the zinc chelate derivatives of the porphyrins in the presence of pyrrolidine and assignments are given for the side chain and methine carbon atoms.

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