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...
gwnmr
NMR software
0
01-10-2012 06:13 PM
3. NMR spectroscopy - Chemical shift and regions of the spectrum
3. NMR spectroscopy - Chemical shift and regions of the spectrum
http://i.ytimg.com/vi/Otq5vrLHHrQ/default.jpg
3. NMR spectroscopy - Chemical shift and regions of the spectrum
Visit www.chemistry.jamesmungall.co.uk for notes on this topic. Thanks for watching! Explanation of why hydrogens in different chemical environments have different chemical shifts. Outline of 5 regions within the spectrum, with examples. Part of a set of videos giving an introductory course on proton NMR, aimed at around A-level or International Baccalaureate standard. Includes dicussion of integration, chemical...
nmrlearner
NMR educational videos
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04-27-2011 04:16 AM
[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
nmrlearner
News from NMR blogs
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08-22-2010 01:41 AM
Interpreting Protein Chemical Shift Data
Interpreting Protein Chemical Shift Data
Publication year: 2010
Source: Progress in Nuclear Magnetic Resonance Spectroscopy, In Press, Accepted Manuscript, Available online 5 August 2010</br>
David S., Wishart</br>
More...
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
NMR Questions and Answers
1
01-16-2005 08:23 AM
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
NMR Questions and Answers
1
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.
Chapter 13 - NMR Chemical Shift
Linear Mode
