Why the chemical shift range of 1H nmr is ~20 ppm wheras for 13C nmr it is ~230 ppm?
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SHIFTX2: Chemical Shift Prediction
SHIFTX2 website
SHIFTX2 is capable of rapidly and accurately calculating diamagnetic 1H, 13C and 15N chemical shifts from protein coordinate data. Compared to its predecessor (SHIFTX) and to other existing protein chemical shift prediction programs, SHIFTX2 is substantially more accurate (up to 26% better by correlation coefficient with an RMS error that is up to 3.3× smaller) than the next best performing program. It also provides significantly more coverage (up to 10% more), is significantly faster (up to 8.5×) and capable of calculating a wider variety of backbone and side chain...
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[NMR paper] Determination of chemical shift anisotropy tensors of carbonyl nuclei in proteins thr
Determination of chemical shift anisotropy tensors of carbonyl nuclei in proteins through cross-correlated relaxation in NMR.
Related Articles Determination of chemical shift anisotropy tensors of carbonyl nuclei in proteins through cross-correlated relaxation in NMR.
Chemphyschem. 2004 Jun 21;5(6):807-14
Authors: Cisnetti F, Loth K, Pelupessy P, Bodenhausen G
The principal components and orientations of the chemical shift anisotropy (CSA) tensors of nearly all 13C carbonyl nuclei in a small protein have been determined in isotropic solution...
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[NMR Geek blog] Chemical Shift Referencing Calculator
Chemical Shift Referencing Calculator
Below is the protocol I follow for chemical shift referencing (direct for 1H, and indirect for 13C and 15N). Actually I always have to look back and forth for referencing, so thought why not make a small script and put it on web so that the access becomes handy. !!! The referencing should be done
Full story can be found on the NMR geek blog
Chemical shift of protons?
Can someone give me the answers to the chemical shift of the protons in this compound: CH3CH2OCH2CH(CH3)COOH? Of if you can explain how to get the chemical shift it would be quite helpful as the info online does not really help me.
Tim Mrudande
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HNMR chemical shift characteristic?
Hi, I'm trying to justify why that specific proton has such chemical shift characteristic.The molecule I'm working with is cyclopentadiene. I know that two protons attached on one of five carbon has 2.89ppm and the proton attached to the next carbon has 6.46ppm and the one on next carbon has 6.57ppm. I can't seem to justify the reason for that pattern.Another molecule is anisole. The methiyl group attached to the ester oxygen has 3.79ppm and the proton attached to carbon that is at ortho position with oxygen has 6.88ppm and the next proton(meta position) is 7.29ppm and the next one (para...
Filumena M
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01-09-2005 01:40 AM
what is/ how do you calculate the chemical shift in an NMR?
I have read the technical definitions but I still do not understand what the chemical shift means and how you calculate it given an NMR peak. If someone could kind of dumb it down for me but still give me the important things to know/ how it helps you determine the structure of a molecule with the NMR I would appreciate it.
Why is chemical shift range of 13C wider than of 1H nuclei?
Linear Mode
