hi
these are the comments from Frank Delaglio about the nmrDraw header format
regards
gary
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Dr Gary Thompson
Astbury Centre for Structural Molecular Biology,
University of Leeds, Astbury Building,
Leeds, LS2 9JT, West-Yorkshire, UK Tel. +44-113-3433024
email: [EMAIL PROTECTED] Fax +44-113-2331407
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Hi Guys,
This is how a peak table directly created by nmrDraw/nmrWish looks.
Note that subsequent programs and functions, such as "nlinLS"/"autoFit.tcl"
will not always keep the "REMARK" and "DATA" statements, so that
you should not rely on the table for this information -- so, for folding
analysis, etc, parameters should be extracted directly from the
spectral data.
Now, when the DATA statements are "correct", like this:
DATA X_AXIS HN 1 333 10.501ppm 5.969ppm
DATA [dimensionOnDisk] [dimensionLabel] [point1] [pointN] [ppm1] [ppmN]
dimensionOnDisk: is a keyword X_AXIS, Y_AXIS, Z_AXIS, A_AXIS
dimensionLabel: the the name for that dimension, as specificed
by -xLAB -yLAB etc during conversion.
NOTE: as a rule of thumb, its best if these
labels are unique for each dimension ... current
versions of the conversion software will adjust
the labels accordingly.
point1: is the location of the first point in the peak detection region.
pointN: is the location of the last point in the peak detection region.
ppm1: is the location of "point1" above, expressed in PPM.
ppmN: is the location of "pointN" above, expressed in PPM.
REMARK ROI 3D Peak Detection System, File: ft/test%03d.ft3
REMARK Detection Levels: -465836 and 465836
REMARK Detection: X(+/-1) Y(+/-1) Z(+/-1)
REMARK Interpolation: X(+/-1) Y(+/-1) Z(+/-1)
REMARK Noise: 77639.3, Chi2-Threshold: 1.000000e-04, Local Adjustment: None
REMARK Position Tolerances: X(2.0) Y(2.0) Z(2.0)
REMARK Sinc Detect ON, Height Adjustments: X(1.200) Y(1.800) Z(1.800)
REMARK Sinc Detect Linewidths: X(15.0Hz) Y(5.0Hz) Z(0.0Hz)
REMARK Total Peaks: 373, Good Peaks: 373, Questionable Peaks: 0
REMARK Clusters: 323, Max Cluster Size: 4
REMARK ROI Spectral Axis Limits:
DATA X_AXIS HN 1 333 10.501ppm 5.969ppm
DATA Y_AXIS CACB 1 258 72.295ppm 19.499ppm
DATA Z_AXIS N 1 130 135.006ppm 100.769ppm
VARS INDEX X_AXIS Y_AXIS Z_AXIS DX DY DZ X_PPM Y_PPM Z_PPM X_HZ Y_HZ
Z_HZ XW Y
W ZW XW_HZ YW_HZ ZW_HZ X1 X3 Y1 Y3 Z1 Z3 HEIGHT DHEIGHT VOL PCHI2 TYPE
ASS CLUST
ID MEMCNT
FORMAT %5d %9.3f %9.3f %9.3f %6.3f %6.3f %6.3f %8.3f %8.3f %8.3f %9.3f
%9.3f %9.
3f %7.3f %7.3f %7.3f %8.3f %8.3f %8.3f %4d %4d %4d %4d %4d %4d %+e %+e
%+e %.5f
%d %s %4d %4d
1 131.415 14.241 12.217 0.485 0.106 0.109 8.721
69.575 132.0
29 5233.727 10499.655 8029.858 4.320 2.567 2.544 35.396
79.578 41.
060 130 133 14 15 11 13 -1.132878e+06 4.856259e+04
-1.365120e+07 0.00
000 1 None 1 1
2 131.377 52.458 12.200 0.308 0.220 0.074 8.721
61.724 132.0
33 5234.039 9314.861 8030.123 4.304 3.424 2.323 35.265
106.158 37.
490 129 133 51 54 12 13 1.264963e+06 4.567070e+04
2.243079e+07 0.00
000 1 None 2 1
... etc ...
Quoting varioustoxins <[EMAIL PROTECTED]>:
Hi Frank
A fairy technical question nmrDraw peak files have have shift ranges
and axes in the header e.g
DATA X_AXIS 1H 1 1 11.037ppm 5.532ppm
DATA Y_AXIS 15N 1 1 131.840ppm 103.094ppm
DATA Z_AXIS 1H 1 1 11.291ppm -1.704ppm
can i check some things (I will use zero based offsets)
1. i take it that field 1 X_AXIS is an axis name and can be any string
or is it an axis direction and therefore one of X_AXIS,Y_AXIS,Z_AXIS,
A_AXIS
2. I take it that field 2 is a nucleus type
3. what are the two fields that have 1's in them? (this data is
actually from ccpn format converter and maybe non conformant in some
aspects)
4. are the shifts in the two ppm fields the first and last point in
the spectrum or do they contain 'picket fence' corrections (i.e. +/-
digital resolution?
many thanks
gary
.
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