Hi all, I have a 13C NOESYHSQC dataset acquired with no half-dwell delay (i.e. f1180=n on Varian) and am trying to back-predict the first two points in 13C to
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
[Ryan's blog] Back to Reality #1- LC/MS vs. NMR
Source: Ryan's blog
Back to Reality #1- LC/MS vs. NMR
Reality #1: LC/MS has become the primary analytical check for the medicinal chemist. I Love NMR, but it's the reality So how did we get here? Clearly there a lot of reasons, but one of my hypotheses is based on...
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[NMR software blog] Routine Prediction
Routine Prediction
Not everybody remembers how easy it is and how effective it can be to add (or correct) a few points at the beginning of the FID. Two years ago I explained how Linear Prediction works and how we can extrapolate the FID in both directions. This time I will show a simple practical application.
I have observed that, in recent years, C-13 spectra acquired on Varian instruments require a much-larger-then-it-used-to-be phase correction. When I say correction, I mean first-order phase correction, because the zero-order correction is merely a different way of representing the...
nmrlearner
News from NMR blogs
0
12-01-2010 08:36 PM
[NMRpipe Yahoo group] back command in nmrpipe
back command in nmrpipe
Hi, Does anyone know what is the command for going back to previous step in nmrpipe means lets say I have a time domain data and I did ft of that then I did
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NMRpipe Yahoo group news
News from other NMR forums
0
11-22-2010 06:55 AM
[NMR analysis blog] Back in the blogosphere
Back in the blogosphere
After a 3 month-long hiatus, I'm back in the blogosphere. I’ve been travelling and working very hard on several exciting projects, but my entries have consequently suffered.
Although my workload has not decreased, I am not planning to travel for the next few weeks. Hopefully I will manage to blog on a more regular basis from now on, especially now that there are many things we have been working on lately that I hope will be of interest to the NMR community.
For now, I’d just like to point out a very interesting blog entry written by my friend Stan on his...
A Guide to Structure Prediction, by Rob Russell
A Guide to Structure Prediction (version 2.1) (link)
Rob Russel (for EMBL) gives a useful, step-by-step guide to predicting 3D protein structure, and provides links to numerous online resources. An excerpt from the website is pasted below.
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Introduction
This is by no means intended to be a comprehensive guide to predicting protein 3D structure. Rather, I have tried as best as possible to summarise my general approach to the problem in a manner that I hope is useful and not too difficult to follow. I apologise in advance for failing to include various references, WWW sites, etc. I...
13C-NOESYHSQC and Back-prediction
Linear Mode
