Subject: XEASY.prot format problem
From: pp_muscimol
Date: Feb 6, 2007

Next: 341


Hello gentleman,
I have found 2 problems with sparky ...


problem 1.............

I recently created a file (chem. shift list)from sparky in XEASY
format (xe) and the output is bellow (just 20 lines are shown here).
This does not seems correct ...do you know what is the problem?


1 0.000 0.000 w1 0
2 1.725 0.000 Hd 0
3 3.019 0.000 He 0
4 4.062 0.001 Ha 1
5 1.795 0.001 Hb 1
6 1.002 0.000 Hd 1
7 1.714 0.000 Hg 1
8 12100000.000 0.000 4.061 1
9 6850000.000 0.000 1.796 1
10 5000000.000 0.000 1.794 1
11 2450000.000 0.000 1.002 1
12 71500000.000 0.000 1.714 1
13 6.766 0.000 H22 2
14 7.505 0.000 HE21 2
15 6.766 0.000 HE22 2
16 8.742 0.000 HN 2
17 4.507 0.003 Ha 2
18 2.074 0.000 Hb1 2
19 2.167 0.001 Hb2 2
20 2.437 0.000 Hg 2


problem 2.................;

The xeasy.peaks file as also a problem ....the output is different
from the one that ARIA uses as xeasy.peaks

FILE created by me with SPARKY xeasy.peaks
# Number of dimensions 2
1 4.061 8.742 1 U 1.21e+07 0 e 0 4 16
2 1.796 4.061 1 U 6.83e+06 0 e 0 5 4
3 1.794 8.742 1 U 4.96e+06 0 e 0 5 16
4 1.002 4.062 1 U 2.36e+06 0 e 0 6 4
5 1.714 4.063 1 U 6.78e+07 0 e 0 7 4
6 4.510 8.742 1 U 2.5e+06 0 e 0 17 16




FILE XEASY format given as example in ARIA 2.0 xeasy.peaks
# Number of dimensions 2
#INAME 1 ?
#INAME 2 ?
1 4.061 8.742 2 U 1.21e+07 0.00e+00 m 0 3 10 0
2 1.796 4.061 2 U 6.85e+06 0.00e+00 m 0 4 3 0
3 1.794 8.742 2 U 5e+06 0.00e+00 m 0 4 10 0
4 1.002 4.062 2 U 2.45e+06 0.00e+00 m 0 5 3 0

Could you please let me know if there is a simple way to fix this
besides editing all the files?...is it a bug in sparky??


Deeply appreciate your comments:
PP