Subject: Re: R: [nmr_sparky] noe distance restraints
From: Ariam Isak
Date: Sep 28, 2012

Previous: 849

Hi Marco,

Thanks that is helpful.

Here is what i did and it looks like it is working. i used the xf command and it gives you a window where you can input the ranges of the peaks that you want to classify as strong/.medium/weak and then click write restrains and voila! i got 3 restraint files (strong/medium/weak) and later you can click the append button in the same window and join these three files to form 1restraint file.


Ciao Ciao
Werkawi


From: Marco Sette m77it@...
To: nmr_sparky@yahoogroups.com
Sent: Friday, September 28, 2012 1:41 PM
Subject: Re: R: [nmr_sparky] noe distance restraints


Hi,

a very easy way is to use the sort option in lt. If you sort by volume you have the list you need.

Cheers,
Marco


Dr.Marco Sette, Ph.D.

Department of Chemical Sciences and Technology
University of Rome, Tor Vergata
via della Ricerca Scientifica, 00133, Rome, Italy
e-mail: sette@...
e-mail: m77it@...
Tel.: +39-0672594424
Fax: +39-0672594328

www.rete29aprile.it

--- Ven 28/9/12, Ariam Isak ariamisak@... ha scritto:

Da: Ariam Isak ariamisak@...
Oggetto: Re: R: [nmr_sparky] noe distance restraints
A: nmr_sparky@yahoogroups.com nmr_sparky@yahoogroups.com
Data: Venerdì 28 settembre 2012, 20:53

Cio Marco,

Thanks for the timely reply.
I have already saved the file as a list file andi know i have to classify the peaks based on thier intesnisty into weak and strong.the problem is;
1. how do i determine the cut-off intensity for the weak or strong or medium while grouping.
2. what programs to use to group the thousands of noe peaks i have.
Detail info would be great, i am a newbie in this area.

Grazie Mille
Werkawi


From: Marco Sette m77it@...
To: nmr_sparky@yahoogroups.com
Sent: Thursday, September 27, 2012 12:56 PM
Subject: R: [nmr_sparky] noe distance restraints


Hi Werkawi,

the peak list you generate with lt after integration can be saved in a .list file.
This file can be the input for some program, in python or the language you prefere, to group the peaks as weak (below an assigned value), medium or strong.
Ciao ciao
Marco


Dr.Marco Sette, Ph.D.

Department of Chemical Sciences and Technology
University of Rome, Tor Vergata
via della Ricerca Scientifica, 00133, Rome, Italy
e-mail: sette@...
e-mail: m77it@...
Tel.: +39-0672594424
Fax: +39-0672594328

www.rete29aprile.it

--- Gio 27/9/12, werkawi ariamisak@... ha scritto:

Da: werkawi ariamisak@...
Oggetto: [nmr_sparky] noe distance restraints
A: nmr_sparky@yahoogroups.com
Data: Giovedì 27 settembre 2012, 21:41

Hello Sparky users,

i want to generate distance retraints from the Noe peak volumes i have. sofar i have integrated all the peaks and i tried to classify them into bins (strong , medium, weak noes) but it didnt work.can any one give me more detailed information on how to do this. thanks.

Werkawi