c13noe1.tbl	4.8 and 1.8 (soft)
c13noe2.tbl	4.8 and 1.8 (soft)
c13noe3.tbl	4.8 and 1.8 (soft)
c13noe4.tbl	4.8 and 1.8 (soft)
c13noe5.tbl	4.8 and 1.8 (soft)
c13noe6.tbl	4.8 and 1.8 (soft)
c13noe7.tbl	4.8 and 1.8 (soft)
c13noe8.tbl	4.8 and 1.8 (soft)


ATTN: Make sure to update the path for tcl scripts: 
#!/usr1/people/gabrielc/bin/nmrPipe/install/nmrbin.sgi6x/nmrWish

Converting a PCK file into a XPLOR file (CON format):

A. Finding the minimum and the maximum intensities in a PCK file:

cp c13noe-08.PCK temp0

1. cut the header of the PCK file > temp0
2. for 3d experiments (to remove irrelevant NOEs):

   split-3d.tcl temp0 > temp
   cat out.keep temp > temp1
   mv temp1 temp

3. grep e+0m temp > tempmin 
   (try for m = 3, 4, 5, etc.)

   grep e+0M temp > tempmax (look for the max intensity for non-diag. NOEs)
   (try for M = 8, 7, 6, etc.)

(e.g., my first non-diag. NOE in /000-calib-2/c13noe-4.PCK was:
 523    68     8.102   4.5281   114.723  +1.57e+05 R60.HA; G61.N,HN)
      
4. sort -nk 6.1b tempmin > tempmins
   sort -nk 6.1b tempmax > tempmaxs

[for a 4d experiment: sort -nk 8.1b tempmin > tempmins]

   (or use xmgr to find the minimum and the maximum intensities)

B. Converting the PCK file (using 3dhhn.awk, 4dchhc.awk or 4dchhn.awk):

1. usage: 

3dhhc.awk null c13noe-08.PCK > c13noe08-1

2. sort +13n c13noe08-1 > c13noe08-1-dist (sort: distances)
   sort -nk 3 +8  c13noe08-1 > c13noe08-1-res (sort: residue number)

   adjust the CUTOFF_DIST (4.5 to 5) and XXX parameter:
   ["K = (CUTOFF_DIST - XXX/(-1.0 + (MAX_INTENSITY/MIN_INTENSITY)^0.3333)"]
   ["absi = XXX + (-1.0 + absi) * K"]

   (compare with wutrich book such that for a-helices d(Ai-Ni+3)~3.4) 
   (adjust the minimum and the maximum such that 1.9/2.2 < noe < 4.5/5.0)

I used CUTOFF_DIST = 4.8 and XXX = 1.8. Later decided ??? and ???!

3. adjust also the absi (40% to 25%)

4. corect for non-stereospecific assignments:
Need to add DATA SEQUENCE from stapp2.par to c13noe08-1:
DATA SEQUENCE MDTETWAAAA RPSRDALINR ITHQIRQSLE LDQILRATVE EVRAFLGTDR
DATA SEQUENCE VKVYRFDPEG HGTVVAEARG GERLPSLLGL TFPAGDIPEE ARRLFRLAQV
DATA SEQUENCE RVIVDVEAQS RSISQPESWG LSARVPLGEP LQRPVDPCHV HYLKSMGVAS
DATA SEQUENCE SLVVPLMHHQ ELWGLLVSHH AEPRPYSQEE LQVVQLLADQ VSIAIAQAEL
DATA SEQUENCE SLHHHHHHHH HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH
DATA SEQUENCE HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH
DATA SEQUENCE MDTETWAAAA RPSRDALINR ITHQIRQSLE LDQILRATVE EVRAFLGTDR
DATA SEQUENCE VKVYRFDPEG HGTVVAEARG GERLPSLLGL TFPAGDIPEE ARRLFRLAQV
DATA SEQUENCE RVIVDVEAQS RSISQPESWG LSARVPLGEP LQRPVDPCHV HYLKSMGVAS
DATA SEQUENCE SLVVPLMHHQ ELWGLLVSHH AEPRPYSQEE LQVVQLLADQ VSIAIAQAEL
DATA SEQUENCE SLHHHHHHHH HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH
DATA SEQUENCE HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH
DATA SEQUENCE MDTETWAAAA RPSRDALINR ITHQIRQSLE LDQILRATVE EVRAFLGTDR
DATA SEQUENCE VKVYRFDPEG HGTVVAEARG GERLPSLLGL TFPAGDIPEE ARRLFRLAQV
DATA SEQUENCE RVIVDVEAQS RSISQPESWG LSARVPLGEP LQRPVDPCHV HYLKSMGVAS
DATA SEQUENCE SLVVPLMHHQ ELWGLLVSHH AEPRPYSQEE LQVVQLLADQ VSIAIAQAEL
DATA SEQUENCE SLHHHHHHHH HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH
DATA SEQUENCE HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH HHHHHHHHHH

nonstereo.tcl c13noe08-1 > c13noe08-1_1

C. Sorting the XPLOR file:

sort -nk 3 +8 c13noe08-1_1 > c13noe08-2

D. Eliminating the redundant noes:

select.tcl c13noe08-2 > c13noe08-3

E. Deleting all the pairs (resid X and name HJ/HK) (resid X and name HK/HJ):

cut.tcl c13noe08-3 > c13noe08-4  

F. Transforming "|" in "or":

andor2.awk c13noe08-4 > c13noe08-5

G. Opening the lower limit of the noe error range:

noe-open-new.tcl c13noe08-5 > c13noe08-6

H. Create the final version (c13noe08) and copy it into CYANA directory!!!

cp c13noe08-6 c13noe08.tbl
cp c13noe08-5 c13noe08sq.tbl

I. The commented NOEs:

nedit c13noe08.tbl c13noe07_320.tbl-commented &
grep "!" c13noe08.tbl > c13noe08.tbl-commented
grep "!" c13noe08sq.tbl > c13noe08sq.tbl-commented

cp c13noe08.tbl* /banyo2/data/cclaudia/cybgaf-gabi/pfr/xplor/
cp c13noe08sq.tbl* /banyo2/data/cclaudia/cybgaf-gabi/pfr/xplor/