ReadShift

ReadShift - read file with chemical shifts

ReadShift fileName

Read a file with chemical shifts. Both the old and new formats used by EASY/XEASY can be read.

The old format is:

    columns  1- 4: proton number
    columns  6-12: shift
    columns 33-37: atom name
    columns 38-42: residue number

    columns  1- 4: proton number
    columns  6-12: shift
    columns 20-24: atom name
    columns 25-28: residue number

The chemical shifts can be used in expressions, e. g. for selection. The program can also generate an expected NOESY peak list with the command CalcDist.

EXAMPLE

ReadShift /home/joe/struct/my_prot.prot

DialMol, SelectMol, CalcDist

DATE

950810