# UBNMR script for making peaklists for submitting to autoassign
# The peaklists have been chosen to make it clear to autoassign
# which peaks are intra and which are sequential, despite the fact
# that no magnitude or sign information is included in the peaklists
init
read seq ../nhsqc.seq
read prot ../bbgftO1.prot

# calculate single quantum shifts from the GFT atoms
update atom GFTatom CA
update atom GFTatom CB

# write out the new protlist with single quantum shifts
write prot ../bbgftO2.prot

# simulate a ca and a cab peaklist for intra only
simulate 3D N CA   0 1 
write peaks  myprot-caI.pks AUTOASSIGN
simulate 3D N CB   0 1 
write peaks  myprot-cabI.pks AUTOASSIGN

remove peaks
# simulate a ca and a cab peaklist for sequential only
simulate 3D N CA 200 3 # change the value (200) according the gap between two SRDs
write peaks  myprot-caS.pks AUTOASSIGN
simulate 3D N CB 200 3 # change the value (200) according the gap between two SRDs
write peaks  myprot-cabS.pks AUTOASSIGN

# simulate an hsqc peaklist
remove peaks
simulate 2D N HN  
write peaks myprot-hsqc.pks AUTOASSIGN