init
read seq nhsqc.seq
read prot noe.prot

add GFTatom N CA
add GFTatom N CA -1

add GFTatom N+CA CA
add GFTatom N-CA CA
add GFTatom N+pCA CA -1
add GFTatom N-pCA CA -1
add GFTatom N+CA CB
add GFTatom N-CA CB
add GFTatom N+pCA CB -1
add GFTatom N-pCA CB -1

write prot 42DHncabca.prot

simulate 2D N HN
write peaks N.peaks

remove peaks  
                
simulate 2D N+CA HN
simulate 2D N+pCA HN
write peaks N+CA.peaks

remove peaks   
         
simulate 2D N-CA HN
simulate 2D N-pCA HN 
write peaks N-CA.peaks 

remove peaks            
simulate 2D N+CA+CA HN
simulate 2D N+pCA+pCA HN 
simulate 2D N+CA+CB HN     
simulate 2D N+pCA+pCB HN   
write peaks N+CA+CAB.peaks  

remove peaks  
          
simulate 2D N+CA-CA HN
simulate 2D N+pCA-pCA HN
simulate 2D N+CA-CB HN     
simulate 2D N+pCA-pCB HN 
write peaks N+CA-CAB.peaks 
 
remove peaks            
    
simulate 2D N-CA+CA HN    
simulate 2D N-pCA+pCA HN
simulate 2D N-CA+CB HN     
simulate 2D N-pCA+pCB HN 
write peaks N-CA+CAB.peaks

remove peaks    

simulate 2D N-CA-CA HN     
simulate 2D N-pCA-pCA HN
simulate 2D N-CA-CB HN     
simulate 2D N-pCA-pCB HN  
write peaks N-CA-CAB.peaks 


