Welcome: an Introduction to this Site
NMRPipe: a Comprehensive Software System for Biomolecular NMR
Special Applications: NMR Drug Screening, Automation, and so on
Dipolar Couplings, Chemical Shifts, and Protein Structure
Miscellaneous

Frank's CV, Recent Slides, and Thesis

 

 

 

  Frank Delaglio, Ph.D.

  Software Science Consultant
  13840 Grey Colt Drive
  North Potomac MD 20878 USA


  Tel: 301 806-0867
  Fax: 301 309-8717
  E-mail: delaglio@nmrscience.com



Scripts of the NMRPipe System
cs2pk.tcl: Create NMRPipe-Format Peak Table from Chemical Shift table.

Flag Argument Default Description
 -in inName csObs.tab TALOS Format CS Table Input.
 -ref refName fid.com Reference Conversion/Simulation.
 -out outName simTD.tab NMRPipe Format Output Peak Table.
 -com comName simTD.com Output Simulation Script.
 -sim fidName Auto NMRPipe Format Output FID.
 -type sType hn Spectrum Type.
 -var sVar SHIFT CS Table Shift Input Variable.
Axis Order. Use keywords X Y Z or A, such as: X Z Y:
 -tAxis tList Auto Time Domain (FID) Axis Order.
 -fAxis fList Auto Freq Domain (Peak Table) Order.
Time-Domain Exponential Decay, Values in Hz:
 -xw xw 10.0 Decay for Signal X-Axis.
 -yw yw 0.0 Decay for Signal Y-Axis.
 -zw zw 0.0 Decay for Signal Z-Axis.
Phase Correction. Also -y... -z...
 -xP0 xP0 0.0 Zero Order Phase for X-Axis.
 -xP1 xP1 0.0 First Order Phase for X-Axis.
Spectrum Types, Signal Axis, And Peak Coordinates:

 HN          X=HN Y=N          hn/n
 HNCO        X=HN Y=N Z=CO     hn/n/co(i-1)
 HN(CA)CO    X=HN Y=N Z=CO     hn/n/co(i)     hn/n/co(i-1)
 CBCANH      X=HN Y=N Z=CACB  +hn/n/ca(i)    -hn/n/cb(i)   +hn/n/ca(i-1)  -hn/n/cb(i-1)
 CBCA(CO)NH  X=HN Y=N Z=CACB   hn/n/ca(i-1)   hn/n/cb(i-1)
 HNCA        X=HN Y=N Z=CA     hn/n/ca(i)     hn/n/ca(i-1)
 HN(CO)CA    X=HN Y=N Z=CA     hn/n/ca(i-1)
 HNHA        X=HN Y=N Z=HA    +hn/n/ha(i)    -hn/n/hn(i)
 HN(CO)HA    X=HN Y=N Z=HA     hn/n/ha(i-1)
 HBHANH      X=HN Y=N Z=HAHB   hn/n/ha(i)     hn/n/hb(i)    hn/n/ha(i-1)   hn/n/hb(i-1)
 HBHA(CO)NH  X=HN Y=N Z=HAHB   hn/n/ha(i-1)   hn/n/hb(i-1)  hn/n/hahb
 HACA        X=HA Y=CA         ha/ca
 HACACO      X=HA Y=CA Z=CO    ha/ca/co(i)


Under Construction

[ Home ] [ Terms of Use ] [ Copyright ]
last updated: Jan 22, 2009 / big frank

Contact site designer mimi at mdelaglio@hotmail.com