*HEADER    DNA                                     02-OCT-02   1MXK              
*TITLE     NMR STRUCTURE OF HO2-CO(III)BLEOMYCIN A(2) BOUND TO                   
*TITLE    2 D(GGAAGCTTCC)(2)                                                     
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*GP*GP*AP*AP*GP*CP*TP*TP*CP*C)-3';                    
*COMPND   3 CHAIN: A, B;                                                         
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES                                                       
*KEYWDS    DRUG-DNA COMPLEX, COBALT(III)                                         
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    C.ZHAO, C.XIA, Q.MAO, H.FORSTERLING, E.DEROSE,                        
*AUTHOR   2 W.E.ANTHOLINE, W.K.SUBCZYNSKI, D.H.PETERING                          
*REVDAT   1   16-OCT-02 1MXK    0                                                
remarks file f1_10_noe1.tbl 
remarks   TABLE OF INTERPROTON DISTANCES
remarks   lst value is equ. value, 2nd value is error on - side
remarks   3rd value is error on + side
remarks   NOE classification:
remarks !medium=1.8-4.0   3.0 1.2 1.0
remarks !weak=  1.8-5.0   4.0 2.2 1.0
remarks 0.5 A added to upper limits of distances involving methyl groups
remarks pseudoatoms  corrected a la Wuthrich
set message=on  echo=on  end
!!FI bleomycin intramolecular NOEs
!for distances calculated using H5-H6 as reference
!errors:     r <= 3 A        lower bound 1.8A   upper bound 1.1d
!errors: 3 A   < r <= 3.5A   lower bound 1.8A   upper bound 1.2d
!errors: 3.5 A < r <= 4.5 A  lower bound 1.8A   upper bound 1.3d
!errors:     r > 4.5 A       lower bound 1.8A   upper bound 1.4d
!for distances calculated using H5-MH as reference
!errors :    r <= 3 A        lower bound 1.8A   upper bound 1.1d + 0.5 A
!errors: 3 A   < r <= 3.5A   lower bound 1.8A   upper bound 1.2d + 0.5 A
!errors: 3.5 A < r <= 4.5 A  lower bound 1.8A   upper bound 1.3d + 0.5 A
!errors:     r > 4.5 A       lower bound 1.8A   upper bound 1.4d + 0.5 A
!for distances of labile proton mutiply by 1.2 to its upper bound

assign (resid 21 and name H2  )(resid 21 and name HN3 ) 4.0 2.2 1.0
assign ((resid 21 and name H3A ) or (resid 21 and name H3B ))
                               (resid 21 and name H2  ) 4.0 2.2 1.5
assign ((resid 21 and name H3A ) or (resid 21 and name H3B ))
                               (resid 21 and name HN36) 4.0 2.2 1.5
assign ((resid 21 and name H3A ) or (resid 21 and name H3B ))
                               (resid 21 and name H37 ) 4.0 2.2 1.5
assign ((resid 21 and name H3A ) or (resid 21 and name H3B ))
                               (resid 21 and name HN30) 4.0 2.2 1.5
assign (resid 21 and name H6)(resid 21 and name HN36  ) 4.0 2.2 1.5
assign (resid 21 and name H11*)(resid 21 and name H2  ) 4.0 2.2 1.5 
assign (resid 21 and name H11*)(resid 21 and name H32*) 4.0 2.2 2.0
assign (resid 21 and name H28 )(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name H28 )(resid 21 and name H14 ) 4.0 2.2 1.0
assign (resid 21 and name H28 )(resid 21 and name H31 ) 4.0 2.2 1.0
!assign (resid 21 and name H28 )(resid 21 and name HN8B) 4.0 2.2 1.0
!assign (resid 21 and name H28 )(resid 21 and name HN3 ) 4.0 2.2 1.0
assign (resid 21 and name H28 )(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name H29 )(resid 21 and name H38 ) 4.0 2.2 1.0
assign (resid 21 and name H29 )(resid 21 and name H6  ) 4.0 2.2 1.5
assign (resid 21 and name H29 )(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name H29 )(resid 21 and name H35*) 4.0 2.2 2.5
assign (resid 21 and name H37 )(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name H13 )(resid 21 and name H14 ) 4.0 2.2 1.0
assign (resid 21 and name H13 )(resid 21 and name H15 ) 4.0 2.2 1.0
assign (resid 21 and name H14 )(resid 21 and name H15 ) 4.0 2.2 1.0
assign (resid 21 and name H14 )(resid 21 and name H19 ) 4.0 2.2 1.0
assign (resid 21 and name H15 )(resid 21 and name H19 ) 4.0 2.2 1.0
assign (resid 21 and name H17 )(resid 21 and name H18 ) 4.0 2.2 1.0
assign (resid 21 and name H18 )(resid 21 and name H19 ) 4.0 2.2 1.0
assign (resid 21 and name H20 )(resid 21 and name H21 ) 4.0 2.2 1.0
assign (resid 21 and name H21 )(resid 21 and name H22 ) 4.0 2.2 1.0
assign (resid 21 and name H21 )(resid 21 and name H23 ) 4.0 2.2 1.0 
!assign (resid 21 and name H32*)(resid 21 and name H2  ) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid 21 and name H31 ) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid 21 and name H33 ) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid 21 and name H34 ) 4.0 2.2 1.5
assign (resid 21 and name H33 )(resid 21 and name H31 ) 4.0 2.2 1.0
assign (resid 21 and name H33 )(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name H34 )(resid 21 and name H31 ) 4.0 2.2 1.0
assign (resid 21 and name H35*)(resid 21 and name H31 ) 4.0 2.2 1.5
assign (resid 21 and name H35*)(resid 21 and name H32*) 4.0 2.2 2.0
assign (resid 21 and name H35*)(resid 21 and name H33 ) 4.0 2.2 1.5
assign (resid 21 and name H35*)(resid 21 and name H34 ) 4.0 2.2 1.5
assign (resid 21 and name H11*)(resid 21 and name HN8A) 4.0 2.2 1.5
assign (resid 21 and name HN8A)(resid 21 and name HN8B) 4.0 2.2 1.0
!assign (resid 21 and name H28 )(resid 21 and name HN8A) 4.0 2.2 1.0
assign (resid 21 and name H11*)(resid 21 and name HN8B) 4.0 2.2 1.5
assign (resid 21 and name H32*)(resid 21 and name HN30) 4.0 2.2 1.5
assign (resid 21 and name H35*)(resid 21 and name HN30) 4.0 2.2 1.5
assign (resid 21 and name H29 )(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 21 and name H35*)(resid 21 and name HN36) 4.0 2.2 1.5
assign (resid 21 and name H29 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H38 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H37 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name HN30)(resid 21 and name HN36) 4.0 2.2 1.4
assign (resid 21 and name H41A)(resid 21 and name HN40) 3.0 1.2 1.0
assign (resid 21 and name H33 )(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name H37 )(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name H38 )(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name H38 )(resid 21 and name H39*) 4.0 2.2 1.5
assign (resid 21 and name H39*)(resid 21 and name HN40) 4.0 2.2 1.5
assign (resid 21 and name H33 )(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 21 and name H33 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H34 )(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 21 and name H34 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H31 )(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 21 and name H31 )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 21 and name H32*)(resid 21 and name HN36) 4.0 2.2 1.5
assign (resid 21 and name HN49)(resid 21 and name H51*) 4.0 2.2 1.5
assign (resid 21 and name HO33)(resid 21 and name H31 ) 4.0 2.2 1.0
assign (resid 21 and name HO33)(resid 21 and name H33 ) 4.0 2.2 1.0
assign (resid 21 and name HO33)(resid 21 and name H32*) 4.0 2.2 1.5
assign (resid 21 and name HO33)(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name HO33)(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name HO33)(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 21 and name HO38)(resid 21 and name H29 ) 4.0 2.2 1.0
assign (resid 21 and name HO38)(resid 21 and name HN40) 4.0 2.2 1.0
assign (resid 21 and name HO38)(resid 21 and name H39*) 4.0 2.2 1.0
assign (resid 23 and name HOX )(resid 21 and name HO33) 4.0 2.2 1.0
assign (resid 23 and name HOX )(resid 21 and name HN36) 4.0 2.2 1.0
assign (resid 23 and name HOX )(resid 21 and name HN30) 4.0 2.2 1.0
assign (resid 23 and name HOX )(resid 21 and name H6 )  3.0 1.2 1.0
assign (resid 21 and name HOX )(resid 21 and name H29 ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid 21 and name H37 ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid 21 and name H33 ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid 21 and name H31 ) 4.0 2.2 1.0
assign (resid 21 and name HOX )
 ((resid 21 and name H3A ) or (resid 21 and name H3B )) 4.0 2.2 1.5
assign (resid 21 and name HOX )(resid 21 and name H34 ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid 21 and name H32*) 4.0 2.2 1.5
assign (resid 21 and name HOX )(resid 21 and name H35*) 4.0 2.2 1.5
assign (resid 21 and name H52A)(resid 21 and name H53*) 4.0 2.2 1.5
assign (resid 21 and name H52B)(resid 21 and name H53*) 4.0 2.2 1.5
assign (resid 21 and name H52B)(resid 21 and name H51*) 4.0 2.2 1.5
assign (resid 21 and name H52A)(resid 21 and name H51*) 4.0 2.2 1.5


!! DNA Contacts

assign (resid 21 and name H2  )(resid 17 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name H2  )(resid 17 and name h4' ) 4.0 2.2 1.0
assign (resid 21 and name HN8B)(resid  4 and name h2  ) 4.0 2.2 1.0
assign (resid 21 and name HN8B)(resid  5 and name h1  ) 4.0 2.2 1.0
assign (resid 21 and name HN8B)(resid  5 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name HN8A)(resid  5 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name H11*)(resid  5 and name h1' ) 4.0 2.2 1.0
assign (resid 21 and name H11*)(resid  5 and name h4' ) 4.0 2.2 1.5
assign (resid 21 and name H11*)(resid  6 and name h4' ) 4.0 2.2 1.5
assign (resid 21 and name H44 )(resid 15 and name h1  ) 4.0 2.2 1.0
assign (resid 21 and name H41A)(resid 15 and name h1  ) 4.0 2.2 1.0
assign (resid 21 and name H41B)(resid 15 and name h1  ) 4.0 2.2 1.0
assign (resid 21 and name H51*)(resid  5 and name h1  ) 4.0 2.2 1.5
assign (resid 21 and name H51*)(resid 14 and name H8  ) 4.0 2.2 1.0
assign (resid 21 and name H51*)(resid 15 and name h1  ) 4.0 2.2 1.5
assign (resid 21 and name HN49)(resid 15 and name H8  ) 4.0 2.2 1.0
assign (resid 21 and name H44 )(resid  6 and name HN' ) 4.0 2.2 1.0
assign (resid 21 and name H44 )(resid  6 and name HN'') 3.0 1.2 1.0
assign (resid 21 and name H44 )(resid  6 and name H5  ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid 15 and name H8  ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid 14 and name H2' ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid 14 and name H1' ) 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid 14 and name H2'') 4.0 2.2 1.0
assign (resid 21 and name H47 )(resid 14 and name H3' ) 5.0 3.2 1.0
assign (resid 21 and name H47 )(resid 14 and name H8  ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid  6 and name H1' ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid  6 and name H2' ) 4.0 2.2 1.0
assign (resid 21 and name HOX )(resid  6 and name H2'') 4.0 2.2 1.0
! ...
remarks interresidue noes for f1_10_noe ggaagcttcc

!intrastrand NOEs
!for distances calculated using H5-H6 as reference
!for distances calculated using H5-MH as reference
remarks   NOE classification:
remarks !strong=1.8-2.7   2.4 0.6 0.6
remarks !medium=1.8-4.0   3.0 1.2 1.0
remarks !weak=  1.8-5.0   4.0 2.2 1.0
remarks 0.5 A added to upper limits of distances involving methyl groups


!H1'-H2" 20 distances
!strand 1
assign (resid  1 and name h1') (resid  1 and name h2'') 2.4 0.6 0.6 
assign (resid  2 and name h1') (resid  2 and name h2'') 2.4 0.6 0.6 
assign (resid  3 and name h1') (resid  3 and name h2'') 2.4 0.6 0.6
assign (resid  4 and name h1') (resid  4 and name h2'') 2.4 0.6 0.6
assign (resid  5 and name h1') (resid  5 and name h2'') 2.4 0.6 0.6 
assign (resid  6 and name h1') (resid  6 and name h2'') 2.4 0.6 0.6
assign (resid  7 and name h1') (resid  7 and name h2'') 2.4 0.6 0.6
assign (resid  8 and name h1') (resid  8 and name h2'') 2.4 0.6 0.6
assign (resid  9 and name h1') (resid  9 and name h2'') 2.4 0.6 0.6
assigh (resid 10 and name h1') (resid 10 and name h2'') 2.4 0.6 0.6

!strand 2
assign (resid 11 and name h1') (resid 11 and name h2'') 2.4 0.6 0.6 
assign (resid 12 and name h1') (resid 12 and name h2'') 2.4 0.6 0.6
assign (resid 13 and name h1') (resid 13 and name h2'') 2.4 0.6 0.6
assign (resid 14 and name h1') (resid 14 and name h2'') 2.4 0.6 0.6 
assign (resid 15 and name h1') (resid 15 and name h2'') 2.4 0.6 0.6
assign (resid 16 and name h1') (resid 16 and name h2'') 2.4 0.6 0.6
assign (resid 17 and name h1') (resid 17 and name h2'') 2.4 0.6 0.0
assign (resid 18 and name h1') (resid 18 and name h2'') 2.4 0.6 0.6
assign (resid 19 and name h1') (resid 19 and name h2'') 2.4 0.6 0.6
assign (resid 20 and name h1') (resid 20 and name h2'') 2.4 0.6 0.6


!h1'-H2': 20 distances:
!strand 1
assign (resid  1 and name h1') (resid  1 and name h2') 2.4 0.6 0.6
assign (resid  2 and name h1') (resid  2 and name h2') 2.4 0.6 0.6
assign (resid  3 and name h1') (resid  3 and name h2') 2.4 0.6 0.6
assign (resid  4 and name h1') (resid  4 and name h2') 2.4 0.6 0.6
assign (resid  5 and name h1') (resid  5 and name h2') 2.4 0.6 0.6
assign (resid  6 and name h1') (resid  6 and name h2') 2.4 0.6 0.6
assign (resid  7 and name h1') (resid  7 and name h2') 2.4 0.6 0.6
assign (resid  8 and name h1') (resid  8 and name h2') 2.4 0.6 0.6
assign (resid  9 and name h1') (resid  9 and name h2') 2.4 0.6 0.6
assign (resid 10 and name h1') (resid 10 and name h2') 2.4 0.6 0.6

!strand 2
assign (resid 11 and name h1') (resid 11 and name h2') 2.4 0.6 0.6
assign (resid 12 and name h1') (resid 12 and name h2') 2.4 0.6 0.6
assign (resid 13 and name h1') (resid 13 and name h2') 2.4 0.6 0.6
assign (resid 14 and name h1') (resid 14 and name h2') 2.4 0.6 0.6
assign (resid 15 and name h1') (resid 15 and name h2') 2.4 0.6 0.6
assign (resid 16 and name h1') (resid 16 and name h2') 2.4 0.6 0.6
assign (resid 17 and name h1') (resid 17 and name h2') 2.4 0.6 0.6
assign (resid 18 and name h1') (resid 18 and name h2') 2.4 0.6 0.6
assign (resid 19 and name h1') (resid 19 and name h2') 2.4 0.6 0.6
assign (resid 20 and name h1') (resid 20 and name h2') 2.4 0.6 0.6 


!h1'-h3'
!strand 1
assign (resid  1 and name h1') (resid  1 and name h3') 3.0 0.5 1.0 
assign (resid  2 and name h1') (resid  2 and name h3') 3.0 0.5 1.0
assign (resid  3 and name h1') (resid  3 and name h3') 3.0 0.5 1.0 
assign (resid  4 and name h1') (resid  4 and name h3') 3.0 0.5 1.0
assign (resid  5 and name h1') (resid  5 and name h3') 3.0 0.5 1.0
assign (resid  6 and name h1') (resid  6 and name h3') 3.0 0.5 1.0
assign (resid  7 and name h1') (resid  7 and name h3') 3.0 0.5 1.0
assign (resid  8 and name h1') (resid  8 and name h3') 3.0 0.5 1.0 
assign (resid  9 and name h1') (resid  9 and name h3') 3.0 0.5 1.0
assign (resid 10 and name h1') (resid 10 and name h3') 3.0 0.5 1.0 


!strand 2
assign (resid 11 and name h1') (resid 11 and name h3') 3.0 0.5 1.0 
assign (resid 12 and name h1') (resid 12 and name h3') 3.0 0.5 1.0
assign (resid 13 and name h1') (resid 13 and name h3') 3.0 0.5 1.0
assign (resid 14 and name h1') (resid 14 and name h3') 3.0 0.5 1.0 
assign (resid 15 and name h1') (resid 15 and name h3') 3.0 0.5 1.0
assign (resid 16 and name h1') (resid 16 and name h3') 3.0 0.5 1.0
assign (resid 17 and name h1') (resid 17 and name h3') 3.0 0.5 1.0
assign (resid 18 and name h1') (resid 18 and name h3') 3.0 0.5 1.0
assign (resid 19 and name h1') (resid 19 and name h3') 3.0 0.5 1.0
assign (resid 20 and name h1') (resid 20 and name h3') 3.0 0.5 1.0 


!h1' - h4'


assign (resid  2 and name h1') (resid  2 and name h4') 3.0 0.5 1.0
assign (resid  3 and name h1') (resid  3 and name h4') 3.0 0.5 1.0
assign (resid  4 and name h1') (resid  4 and name h4') 3.0 0.5 1.0
assign (resid  5 and name h1') (resid  5 and name h4') 3.0 0.5 1.0
assign (resid  6 and name h1') (resid  6 and name h4') 3.0 0.5 1.0
assign (resid  9 and name h1') (resid  9 and name h4') 3.0 0.5 1.0
assign (resid 10 and name h1') (resid 10 and name h4') 3.0 0.5 1.0

assign (resid 12 and name h1') (resid 12 and name h4') 3.0 0.5 1.0
assign (resid 13 and name h1') (resid 13 and name h4') 3.0 0.5 1.0
assign (resid 14 and name h1') (resid 14 and name h4') 3.0 0.5 1.0
assign (resid 15 and name h1') (resid 15 and name h4') 3.0 0.5 1.0
assign (resid 16 and name h1') (resid 16 and name h4') 3.0 0.5 1.0

!h1'-H6/H8 20 distances
!strand 1
assign (resid  1 and name h1') (resid  1 and name h8) 3.0 0.5 1.0 
assign (resid  2 and name h1') (resid  2 and name h8) 3.0 0.5 1.0 
assign (resid  3 and name h1') (resid  3 and name h8) 3.0 0.5 1.0
assign (resid  4 and name h1') (resid  4 and name h8) 3.0 0.5 1.0
assign (resid  5 and name h1') (resid  5 and name h8) 3.0 0.5 1.0
assign (resid  6 and name h1') (resid  6 and name h6) 3.0 0.5 1.0
assign (resid  7 and name h1') (resid  7 and name h6) 3.0 0.5 1.0
assign (resid  8 and name h1') (resid  8 and name h6) 3.0 0.5 1.0
assign (resid  9 and name h1') (resid  9 and name h6) 3.0 0.5 1.0
assign (resid 10 and name h1') (resid 10 and name h6) 3.0 0.5 1.0

!strand 2
assign (resid 11 and name h1') (resid 11 and name h8) 3.0 0.5 1.0 
assign (resid 12 and name h1') (resid 12 and name h8) 3.0 0.5 1.0
assign (resid 13 and name h1') (resid 13 and name h8) 3.0 0.5 1.0
assign (resid 14 and name h1') (resid 14 and name h8) 3.0 0.5 1.5 
assign (resid 15 and name h1') (resid 15 and name h8) 3.0 0.5 1.5
assign (resid 16 and name h1') (resid 16 and name h6) 3.0 0.5 1.0
assign (resid 17 and name h1') (resid 17 and name h6) 3.0 0.5 1.0
assign (resid 18 and name h1') (resid 18 and name h6) 3.0 0.5 1.0
assign (resid 19 and name h1') (resid 19 and name h6) 3.0 0.5 1.0
assign (resid 20 and name h1') (resid 20 and name h6) 3.0 0.5 1.0


!h3'-H6/H8 20 distances
!strand 1
assign (resid  1 and name h3') (resid  1 and name h8) 4.0 0.5 1.0 
assign (resid  2 and name h3') (resid  2 and name h8) 4.0 0.5 1.0 
assign (resid  3 and name h3') (resid  3 and name h8) 4.0 0.5 1.0
assign (resid  4 and name h3') (resid  4 and name h8) 4.0 0.5 1.0
assign (resid  5 and name h3') (resid  5 and name h8) 4.0 0.5 1.0
assign (resid  6 and name h3') (resid  6 and name h6) 4.0 0.5 1.0 
assign (resid  7 and name h3') (resid  7 and name h6) 4.0 0.5 1.0 
assign (resid  8 and name h3') (resid  8 and name h6) 4.0 0.5 1.0
assign (resid  9 and name h3') (resid  9 and name h6) 4.0 0.5 1.0
assign (resid 10 and name h3') (resid 10 and name h6) 3.0 0.5 1.0

!strand 2
assign (resid 11 and name h3') (resid 11 and name h8) 4.0 0.5 1.0
assign (resid 12 and name h3') (resid 12 and name h8) 4.0 0.5 1.0
assign (resid 13 and name h3') (resid 13 and name h8) 4.0 0.5 1.0 
assign (resid 14 and name h3') (resid 14 and name h8) 4.0 0.5 1.0
assign (resid 15 and name h3') (resid 15 and name h8) 4.0 0.5 1.0
assign (resid 16 and name h3') (resid 16 and name h6) 4.0 0.5 1.0
assign (resid 17 and name h3') (resid 17 and name h6) 4.0 0.5 1.0
assign (resid 18 and name h3') (resid 18 and name h6) 4.0 0.5 1.0
assign (resid 19 and name h3') (resid 19 and name h6) 4.0 0.5 1.0
assign (resid 20 and name h3') (resid 20 and name h6) 3.0 0.5 1.0


!h4'-h6/h8

!strand 1
assign (resid  1 and name h4') (resid  1 and name h8) 4.0 0.5 1.0
assign (resid  2 and name h4') (resid  2 and name h8) 4.0 0.5 1.0
assign (resid  3 and name h4') (resid  3 and name h8) 4.0 0.5 1.0
assign (resid  4 and name h4') (resid  4 and name h8) 4.0 0.5 1.0
assign (resid  5 and name h4') (resid  5 and name h8) 4.0 0.5 1.0
assign (resid  6 and name h4') (resid  6 and name h6) 4.0 0.5 1.0
assign (resid  7 and name h4') (resid  7 and name h6) 4.0 0.5 1.0
assign (resid  8 and name h4') (resid  8 and name h6) 4.0 0.5 1.0
assign (resid  9 and name h4') (resid  9 and name h6) 4.0 0.5 1.0
assign (resid 10 and name h4') (resid 10 and name h6) 4.0 0.5 1.0


!strand 2
assign (resid 11 and name h4') (resid 11 and name h8) 4.0 0.5 1.0
assign (resid 12 and name h4') (resid 12 and name h8) 4.0 0.5 1.0
assign (resid 13 and name h4') (resid 13 and name h8) 4.0 0.5 1.0
assign (resid 14 and name h4') (resid 14 and name h8) 4.0 0.5 1.0 
!assign (resid 15 and name h4') (resid 15 and name h8) 4.0 0.5 1.0
assign (resid 16 and name h4') (resid 16 and name h6) 4.0 0.5 1.0
assign (resid 17 and name h4') (resid 17 and name h6) 4.0 0.5 1.0
assign (resid 18 and name h4') (resid 18 and name h6) 4.0 0.5 1.0
assign (resid 19 and name h4') (resid 19 and name h6) 4.0 0.5 1.0
assign (resid 20 and name h4') (resid 20 and name h6) 4.0 0.5 1.0


!h2'-H8/h6 : 20 distances
!strand 1
assign (resid  1 and name h2') (resid  1 and name h8) 2.4 0.6 0.6
assign (resid  2 and name h2') (resid  2 and name h8) 2.4 0.6 0.6 
assign (resid  3 and name h2') (resid  3 and name h8) 2.4 0.6 0.6
assign (resid  4 and name h2') (resid  4 and name h8) 2.4 0.6 0.6 
assign (resid  5 and name h2') (resid  5 and name h8) 2.4 0.6 0.6
assign (resid  6 and name h2') (resid  6 and name h6) 2.4 0.6 0.6
assign (resid  7 and name h2') (resid  7 and name h6) 2.4 0.6 0.6
assign (resid  8 and name h2') (resid  8 and name h6) 2.4 0.6 0.6 
assign (resid  9 and name h2') (resid  9 and name h6) 2.4 0.6 0.6
assign (resid 10 and name h2') (resid 10 and name h6) 4.0 0.5 1.0

!strand 2
assign (resid 11 and name h2') (resid 11 and name h8) 2.4 0.6 0.6
assign (resid 12 and name h2') (resid 12 and name h8) 2.4 0.6 0.6
assign (resid 13 and name h2') (resid 13 and name h8) 2.4 0.6 0.6
assign (resid 14 and name h2') (resid 14 and name h8) 2.4 0.6 0.6
assign (resid 15 and name h2') (resid 15 and name h8) 2.4 0.6 0.6
assign (resid 16 and name h2') (resid 16 and name h6) 2.4 0.6 0.6
assign (resid 17 and name h2') (resid 17 and name h6) 2.4 0.6 0.6
assign (resid 18 and name h2') (resid 18 and name h6) 2.4 0.6 0.6 
assign (resid 19 and name h2') (resid 19 and name h6) 2.4 0.6 0.6
assign (resid 20 and name h2') (resid 20 and name h6) 4.0 0.5 1.0



!h2'' - h8/h6

assign (resid  2 and name h2'') (resid  2 and name h8) 3.0 0.5 1.0
assign (resid  3 and name h2'') (resid  3 and name h8) 3.0 0.5 1.0
assign (resid  4 and name h2'') (resid  4 and name h8) 3.0 0.5 1.0
assign (resid  5 and name h2'') (resid  5 and name h8) 3.0 0.5 1.0
assign (resid  6 and name h2'') (resid  6 and name h6) 3.0 0.5 1.0
assign (resid  7 and name h2'') (resid  7 and name h6) 3.0 0.5 1.0
assign (resid  8 and name h2'') (resid  8 and name h6) 3.0 0.5 1.0
assign (resid  9 and name h2'') (resid  9 and name h6) 3.0 0.5 1.0

assign (resid 12 and name h2'') (resid 12 and name h8) 3.0 0.5 1.0
assign (resid 13 and name h2'') (resid 13 and name h8) 3.0 0.5 1.0
assign (resid 14 and name h2'') (resid 14 and name h8) 3.0 0.5 1.0
assign (resid 15 and name h2'') (resid 15 and name h8) 3.0 0.5 1.0
assign (resid 16 and name h2'') (resid 16 and name h6) 3.0 0.5 1.0
assign (resid 17 and name h2'') (resid 17 and name h6) 3.0 0.5 1.0
assign (resid 18 and name h2'') (resid 18 and name h6) 3.0 0.5 1.0
assign (resid 19 and name h2'') (resid 19 and name h6) 3.0 0.5 1.0


 
!h2' - h2'' 

assign (resid  2 and name h2') (resid  2 and name h2'') 2.4 0.6 0.6
assign (resid  5 and name h2') (resid  5 and name h2'') 2.4 0.6 0.6



!h2'-H3' 12 distances


!strand 1
assign (resid  1 and name h2') (resid  1 and name h3') 2.4 0.6 0.6
assign (resid  2 and name h2') (resid  2 and name h3') 2.4 0.6 0.6
assign (resid  3 and name h2') (resid  3 and name h3') 2.4 0.6 0.6
assign (resid  4 and name h2') (resid  4 and name h3') 2.4 0.6 0.6
assign (resid  7 and name h2') (resid  7 and name h3') 2.4 0.6 0.6
assign (resid  8 and name h2') (resid  8 and name h3') 2.4 0.6 0.6
assign (resid  9 and name h2') (resid  9 and name h3') 2.4 0.6 0.6
assign (resid 10 and name h2') (resid 10 and name h3') 2.4 0.6 0.6


!strand 2
assign (resid 11 and name h2') (resid 11 and name h3') 2.4 0.6 0.6
assign (resid 12 and name h2') (resid 12 and name h3') 2.4 0.6 0.6 
assign (resid 14 and name h2') (resid 14 and name h3') 2.4 0.6 0.6
assign (resid 18 and name h2') (resid 18 and name h3') 2.4 0.6 0.6
assign (resid 19 and name h2') (resid 19 and name h3') 2.4 0.6 0.6
assign (resid 20 and name h2') (resid 20 and name h3') 2.4 0.6 0.6


!H2''-h3' 6 distances
!strand 1
assign (resid  1 and name h2'') (resid  1 and name h3') 2.4 0.6 0.6
assign (resid  2 and name h2'') (resid  2 and name h3') 2.4 0.6 0.6
assign (resid  3 and name h2'') (resid  3 and name h3') 2.4 0.6 0.6
assign (resid  4 and name h2'') (resid  4 and name h3') 2.4 0.6 0.6
assign (resid  7 and name h2'') (resid  7 and name h3') 2.4 0.6 0.6
assign (resid  8 and name h2'') (resid  8 and name h3') 2.4 0.6 0.6

!strand 2
assign (resid 11 and name h2'') (resid 11 and name h3') 2.4 0.6 0.6
assign (resid 12 and name h2'') (resid 12 and name h3') 2.4 0.6 0.6
assign (resid 14 and name h2'') (resid 14 and name h3') 2.4 0.6 0.6

!h3' - h4'
assign (resid  3 and name h3') (resid  3 and name h4') 2.4 0.6 0.6
assign (resid  4 and name h3') (resid  4 and name h4') 2.4 0.6 0.6
assign (resid  5 and name h3') (resid  5 and name h4') 2.4 0.6 0.6
assign (resid  6 and name h3') (resid  6 and name h4') 2.4 0.6 0.6
assign (resid  7 and name h3') (resid  7 and name h4') 2.4 0.6 0.6
assign (resid  8 and name h3') (resid  8 and name h4') 2.4 0.6 0.6


assign (resid 12 and name h3') (resid 12 and name h4') 2.4 0.6 0.6
assign (resid 14 and name h3') (resid 14 and name h4') 2.4 0.6 0.6
assign (resid 16 and name h3') (resid 16 and name h4') 2.4 0.6 0.6
assign (resid 17 and name h3') (resid 17 and name h4') 2.4 0.6 0.6



!H6/H8 - MH 4 distances
assign (resid  7 and name h6) (resid  7 and name h5#) 3.0 0.5 1.5
assign (resid  8 and name h6) (resid  8 and name h5#) 3.0 0.5 1.5
!assign (resid 17 and name h6) (resid 17 and name h5#) 3.0 0.5 1.5
assign (resid 18 and name h6) (resid 18 and name h5#) 3.0 0.5 1.5

!H6 - H5
assign (resid  6 and name h6) (resid  6 and name h5) 2.4 0.6 0.6
assign (resid  9 and name h6) (resid  9 and name h5) 2.4 0.6 0.6
assign (resid 16 and name h6) (resid 16 and name h5) 2.4 0.6 0.6
assign (resid 19 and name h6) (resid 19 and name h5) 2.4 0.6 0.6



!h6/h8(i) - h6/h8(i+1)
assign (resid  2 and name h8) (resid  3 and name h8 ) 4.0 0.5 1.0
assign (resid  4 and name h8) (resid  5 and name h8 ) 4.0 0.5 1.0
!assign (resid  6 and name h6) (resid  7 and name h6 ) 4.0 0.5 1.0
assign (resid 12 and name h8) (resid 13 and name h8 ) 4.0 0.5 1.0
assign (resid 13 and name h8) (resid 14 and name h8 ) 4.0 0.5 1.0


!h1'(i)-H8/H6(i+1) 15 distances
!strand 1
assign (resid  2 and name h1') (resid  3 and name h8) 3.0 0.5 1.0
assign (resid  3 and name h1') (resid  4 and name h8) 3.0 0.5 1.0
assign (resid  5 and name h1') (resid  6 and name h6) 4.0 0.5 1.0 
assign (resid  7 and name h1') (resid  8 and name h6) 3.0 0.5 1.0
assign (resid  8 and name h1') (resid  9 and name h6) 3.0 0.5 1.0
assign (resid  9 and name h1') (resid 10 and name h6) 3.0 0.5 1.0

!strand 2
assign (resid 11 and name h1') (resid 12 and name h8) 3.0 0.5 1.0
assign (resid 12 and name h1') (resid 13 and name h8) 3.0 0.5 1.0
assign (resid 13 and name h1') (resid 14 and name h8) 4.0 0.5 1.0
!assign (resid 14 and name h1') (resid 15 and name h8) 4.0 0.5 1.0 
assign (resid 15 and name h1') (resid 16 and name h6) 4.0 0.5 1.0
assign (resid 16 and name h1') (resid 17 and name h6) 3.0 0.5 1.0
assign (resid 17 and name h1') (resid 18 and name h6) 3.0 0.5 1.0
assign (resid 18 and name h1') (resid 19 and name h6) 3.0 0.5 1.0
assign (resid 19 and name h1') (resid 20 and name h6) 3.0 0.5 1.0

!h1'(i)-h5(i+1)
assign (resid  8 and name h1') (resid  9 and name h5) 4.0 0.5 1.0

!h2'(i)-h6/h8(i+1) 8 distances
!strand 1
assign (resid  2 and name h2') (resid  3 and name h8) 3.0 0.5 1.0
assign (resid  3 and name h2') (resid  4 and name h8) 3.0 0.5 1.0
assign (resid  4 and name h2') (resid  5 and name h8) 3.0 0.5 1.0
assign (resid  5 and name h2') (resid  6 and name h6) 4.0 0.5 1.0 
assign (resid  6 and name h2') (resid  7 and name h6) 4.0 0.5 1.0
assign (resid  8 and name h2') (resid  9 and name h6) 4.0 0.5 1.0
assign (resid  9 and name h2') (resid 10 and name h6) 4.0 0.5 1.0

!strand 2
assign (resid 12 and name h2') (resid 13 and name h8) 3.0 0.5 1.0


!H2''(i)-H8/h6(i+1) 4 distances
!strand 1
assign (resid  2 and name h2'') (resid  3 and name h8) 2.4 0.6 0.6
assign (resid  3 and name h2'') (resid  4 and name h8) 2.4 0.6 0.6
assign (resid  8 and name h2'') (resid  9 and name h6) 2.4 0.6 0.6

!strand 2
assign (resid 12 and name h2'') (resid 13 and name h8) 2.4 0.6 0.6
assign (resid 13 and name h2'') (resid 14 and name h8) 3.0 0.5 1.0
assign (resid 14 and name h2'') (resid 15 and name h8) 3.0 0.5 1.0
assign (resid 17 and name h2'') (resid 18 and name h6) 2.4 0.6 0.6


!h3'(i) - h8/h6(i+1)
assign (resid  2 and name h3') (resid  3 and name h8) 4.0 0.5 1.0
assign (resid  4 and name h3') (resid  5 and name h8) 4.0 0.5 1.0
assign (resid  8 and name h3') (resid  9 and name h6) 4.0 0.5 1.0
assign (resid  9 and name h3') (resid 10 and name h6) 4.0 0.5 1.0

 
assign (resid 12 and name h3') (resid 13 and name h8) 4.0 0.5 1.0
assign (resid 13 and name h3') (resid 14 and name h8) 4.0 0.5 1.0
assign (resid 14 and name h3') (resid 15 and name h8) 4.0 0.5 1.0
assign (resid 15 and name h3') (resid 16 and name h6) 4.0 0.5 1.0
assign (resid 16 and name h3') (resid 17 and name h6) 4.0 0.5 1.0
assign (resid 17 and name h3') (resid 18 and name h6) 4.0 0.5 1.0
assign (resid 18 and name h3') (resid 19 and name h6) 4.0 0.5 1.0
assign (resid 19 and name h3') (resid 20 and name h6) 3.0 0.5 1.0



!h2'(i) - MH(i+1)
assign (resid  6 and name h2') (resid  7 and name h5#) 3.0 0.5 1.5
assign (resid  7 and name h2') (resid  8 and name h5#) 3.0 0.5 1.5
assign (resid 16 and name h2') (resid 17 and name h5#) 3.0 0.5 1.5
assign (resid 17 and name h2') (resid 18 and name h5#) 3.0 0.5 1.5

!h2''(i) - MH(i+1)

assign (resid  6 and name h2'') (resid  7 and name h5#) 3.0 0.5 1.5
assign (resid  7 and name h2'') (resid  8 and name h5#) 3.0 0.5 1.5
assign (resid 16 and name h2'') (resid 17 and name h5#) 3.0 0.5 1.5
assign (resid 17 and name h2'') (resid 18 and name h5#) 3.0 0.5 1.5

!


!h5(i) - MH(i+1)
assign (resid  6 and name h5) (resid  7 and name h5#) 4.0 0.5 1.5
assign (resid 16 and name h5) (resid 17 and name h5#) 4.0 0.5 1.5

!H6/H8(i), MH(i+1)
assign (resid  6 and name h6) (resid  7 and name h5#) 3.0 0.5 1.5
assign (resid  7 and name h6) (resid  8 and name h5#) 3.0 0.5 1.5
assign (resid 16 and name h6) (resid 17 and name h5#) 3.0 0.5 1.5
assign (resid 17 and name h6) (resid 18 and name h5#) 3.0 0.5 1.5


!H6/H8(i), H5(i+1)


assign (resid  8 and name h6) (resid  9 and name h5) 4.0 0.5 1.0
assign (resid 18 and name h6) (resid 19 and name h5) 4.0 0.5 1.0


!labile protons

assign (resid  2 and name h1  ) (resid 19 and name hn' ) 4.0 0.5 1.0
assign (resid  2 and name h1  ) (resid 19 and name hn'') 2.4 0.6 1.0
assign (resid  3 and name h2  ) (resid 18 and name h3  ) 3.0 0.5 1.0
assign (resid  4 and name h2  ) (resid 17 and name h3  ) 3.0 0.5 1.0
assign (resid  5 and name h1  ) (resid 17 and name h3  ) 3.0 0.5 1.0
assign (resid  5 and name h1  ) (resid 16 and name hn' ) 3.0 0.5 1.0
assign (resid  5 and name h1  ) (resid 16 and name hn'') 2.4 0.6 0.6
assign (resid  5 and name h1  ) (resid 16 and name h5  ) 4.0 0.5 1.0
assign (resid  5 and name h1  ) (resid 15 and name h1  ) 3.0 0.5 1.0
assign (resid  5 and name h1  ) (resid  6 and name hn'') 2.4 0.6 0.6 
assign (resid  5 and name hn' ) (resid  5 and name hn'') 2.4 0.6 0.6
assign (resid  6 and name hn'') (resid 15 and name h1  ) 2.4 0.6 0.6
assign (resid  6 and name hn' ) (resid  6 and name h5  ) 2.4 0.6 0.6
assign (resid  6 and name hn' ) (resid  6 and name hn'') 2.4 0.6 0.6
assign (resid  6 and name hn' ) (resid 15 and name h1  ) 3.0 0.5 1.0
assign (resid  6 and name h5  ) (resid 15 and name h1  ) 4.0 0.5 1.0
assign (resid  7 and name h3  ) (resid 14 and name h2  ) 3.0 0.5 1.0
assign (resid  8 and name h3  ) (resid 13 and name h2  ) 3.0 0.5 1.0
assign (resid  8 and name h3  ) (resid 14 and name h2  ) 3.0 0.5 1.0
assign (resid  8 and name h5# ) (resid  9 and name hn' ) 4.0 0.5 1.5
assign (resid  8 and name h5# ) (resid  9 and name hn'') 4.0 0.5 1.5
assign (resid  9 and name h5  ) (resid  9 and name hn' ) 2.4 0.6 0.6
assign (resid  9 and name h5  ) (resid  9 and name hn'') 3.0 0.5 1.0
assign (resid  9 and name hn' ) (resid  9 and name hn'') 2.4 0.6 0.6
assign (resid 15 and name h1  ) (resid 16 and name hn'') 3.0 1.2 1.0
assign (resid 16 and name h5  ) (resid 16 and name hn' ) 2.4 0.6 0.6
assign (resid 16 and name h5  ) (resid 16 and name hn'') 3.0 0.5 1.0
assign (resid 16 and name hn' ) (resid 16 and name hn'') 2.4 0.6 0.6
assign (resid 18 and name h5# ) (resid 19 and name hn'') 4.0 0.5 1.5
assign (resid 19 and name hn' ) (resid 19 and name hn'') 2.4 0.6 0.6
assign (resid 19 and name h5  ) (resid 19 and name hn' ) 2.4 0.6 0.6
assign (resid 19 and name h5  ) (resid 19 and name hn'') 3.0 0.5 1.0

  Entry H atom name         Submitted Coord H atom name
    1   1H5*    G   1          H5'       GUA   1   5.920  -8.432  -2.921
    2   2H5*    G   1          H5''      GUA   1   6.346  -9.352  -1.463
    3    H4*    G   1           H4'      GUA   1   7.755  -7.346  -1.690
    4    H3*    G   1           H3'      GUA   1   6.103  -7.994   0.589
    5    H1*    G   1           H1'      GUA   1   6.804  -4.316  -0.766
    6    H8     G   1           H8       GUA   1   3.373  -5.962  -1.375
    7    H1     G   1           H1       GUA   1   3.125   0.225   0.121
    8   1H2     G   1          HN'       GUA   1   6.556  -0.096   0.628
    9   2H2     G   1          HN''      GUA   1   5.152   0.951   0.650
   10    H5T    G   1           H5T      GUA   1   4.277  -7.427  -1.470
   11   1H2*    G   1          H2'       GUA   1   5.196  -5.992   1.040
   12   2H2*    G   1          H2''      GUA   1   6.845  -5.337   1.250
   13   1H5*    G   2          H5'       GUA   2   9.406  -4.766   1.094
   14   2H5*    G   2          H5''      GUA   2  10.335  -5.259   2.524
   15    H4*    G   2           H4'      GUA   2  10.105  -2.832   2.482
   16    H3*    G   2           H3'      GUA   2   9.187  -4.518   4.624
   17    H1*    G   2           H1'      GUA   2   7.468  -1.160   3.418
   18    H8     G   2           H8       GUA   2   5.742  -4.583   2.912
   19    H1     G   2           H1       GUA   2   1.788   0.390   3.350
   20   1H2     G   2          HN'       GUA   2   4.701   2.238   3.847
   21   2H2     G   2          HN''      GUA   2   2.954   2.241   3.729
   22   1H2*    G   2          H2'       GUA   2   7.124  -3.679   4.942
   23   2H2*    G   2          H2''      GUA   2   7.902  -2.147   5.416
   24   1H5*    A   3          H5'       ADE   3   9.715   0.088   5.028
   25   2H5*    A   3          H5''      ADE   3  10.647   0.372   6.511
   26    H4*    A   3           H4'      ADE   3   9.065   2.192   6.173
   27    H3*    A   3           H3'      ADE   3   9.115   0.510   8.504
   28    H1*    A   3           H1'      ADE   3   5.909   2.145   6.872
   29    H8     A   3           H8       ADE   3   6.401  -1.691   6.754
   30   1H6     A   3          HN'       ADE   3   0.274  -2.005   6.206
   31   2H6     A   3          HN''      ADE   3   1.763  -2.926   6.238
   32    H2     A   3           H2       ADE   3   1.421   2.319   6.671
   33   1H2*    A   3          H2'       ADE   3   6.922   0.008   8.670
   34   2H2*    A   3          H2''      ADE   3   6.640   1.737   8.989
   35   1H5*    A   4          H5'       ADE   4   6.790   4.602   8.306
   36   2H5*    A   4          H5''      ADE   4   7.346   5.494   9.736
   37    H4*    A   4           H4'      ADE   4   5.047   6.094   9.310
   38    H3*    A   4           H3'      ADE   4   5.889   4.755  11.729
   39    H1*    A   4           H1'      ADE   4   2.388   4.351   9.909
   40    H8     A   4           H8       ADE   4   4.934   1.454  10.163
   41   1H6     A   4          HN'       ADE   4   0.091  -2.296   9.531
   42   2H6     A   4          HN''      ADE   4   1.833  -2.212   9.677
   43    H2     A   4           H2       ADE   4  -1.420   1.938   9.601
   44   1H2*    A   4          H2'       ADE   4   4.233   3.251  11.945
   45   2H2*    A   4          H2''      ADE   4   3.090   4.612  12.049
   46   1H5*    G   5          H5'       GUA   5   1.837   7.569  11.670
   47   2H5*    G   5          H5''      GUA   5   2.007   8.411  13.224
   48    H4*    G   5           H4'      GUA   5  -0.355   7.930  12.779
   49    H3*    G   5           H3'      GUA   5   1.055   7.181  15.121
   50    H1*    G   5           H1'      GUA   5  -1.746   5.083  13.429
   51    H8     G   5           H8       GUA   5   1.829   3.624  13.019
   52    H1     G   5           H1       GUA   5  -2.880  -0.654  12.887
   53   1H2     G   5          HN'       GUA   5  -4.976   2.092  13.342
   54   2H2     G   5          HN''      GUA   5  -4.833   0.360  13.128
   55   1H2*    G   5          H2'       GUA   5   0.817   4.921  14.979
   56   2H2*    G   5          H2''      GUA   5  -0.842   5.264  15.540
   57   1H5*    C   6          H5'       CYT   6  -3.432   8.515  15.489
   58   2H5*    C   6          H5''      CYT   6  -3.810   9.314  17.029
   59    H4*    C   6           H4'      CYT   6  -5.732   8.014  16.379
   60    H3*    C   6           H3'      CYT   6  -4.228   7.472  18.772
   61    H1*    C   6           H1'      CYT   6  -5.997   4.717  16.499
   62   1H4     C   6          HN'       CYT   6  -0.367   1.214  15.983
   63   2H4     C   6          HN''      CYT   6  -1.685   0.111  15.630
   64    H5     C   6           H5       CYT   6  -0.693   3.512  16.565
   65    H6     C   6           H6       CYT   6  -2.335   5.290  16.902
   66   1H2*    C   6          H2'       CYT   6  -4.045   5.234  18.643
   67   2H2*    C   6          H2''      CYT   6  -5.818   5.142  18.733
   68   1H5*    T   7          H5'       THY   7  -8.027   5.248  19.643
   69   2H5*    T   7          H5''      THY   7  -8.743   6.233  20.935
   70    H4*    T   7           H4'      THY   7  -8.919   3.824  21.428
   71    H3*    T   7           H3'      THY   7  -7.836   5.830  23.137
   72   1H2*    T   7          H2'       THY   7  -5.817   4.942  23.651
   73   2H2*    T   7          H2''      THY   7  -6.702   3.634  24.483
   74    H1*    T   7           H1'      THY   7  -6.320   2.153  22.808
   75    H3     T   7           H3       THY   7  -2.056   1.393  21.691
   76   1H5M    T   7          H51       THY   7  -1.158   5.863  20.945
   77   2H5M    T   7          H52       THY   7  -2.755   6.383  20.357
   78   3H5M    T   7          H53       THY   7  -2.312   6.627  22.064
   79    H6     T   7           H6       THY   7  -4.678   5.403  21.984
   80   1H5*    T   8          H5'       THY   8  -9.065   1.579  24.903
   81   2H5*    T   8          H5''      THY   8  -9.829   1.897  26.473
   82    H4*    T   8           H4'      THY   8  -8.533  -0.139  26.634
   83    H3*    T   8           H3'      THY   8  -7.976   2.206  28.227
   84   1H2*    T   8          H2'       THY   8  -5.737   2.277  27.948
   85   2H2*    T   8          H2''      THY   8  -5.673   0.750  28.878
   86    H1*    T   8           H1'      THY   8  -5.501  -0.549  26.991
   87    H3     T   8           H3       THY   8  -1.500   0.065  25.135
   88   1H5M    T   8          H51       THY   8  -2.096   4.620  24.627
   89   2H5M    T   8          H52       THY   8  -3.865   4.721  24.467
   90   3H5M    T   8          H53       THY   8  -3.104   4.934  26.060
   91    H6     T   8           H6       THY   8  -5.119   3.068  26.123
   92   1H5*    C   9          H5'       CYT   9  -6.877  -2.205  29.085
   93   2H5*    C   9          H5''      CYT   9  -7.144  -2.587  30.797
   94    H4*    C   9           H4'      CYT   9  -5.309  -3.930  29.838
   95    H3*    C   9           H3'      CYT   9  -5.182  -2.349  32.209
   96    H1*    C   9           H1'      CYT   9  -2.217  -2.821  29.642
   97   1H4     C   9          HN'       CYT   9  -1.265   3.626  28.370
   98   2H4     C   9          HN''      CYT   9   0.124   2.750  27.750
   99    H5     C   9           H5       CYT   9  -3.121   2.540  29.473
  100    H6     C   9           H6       CYT   9  -4.029   0.389  30.231
  101   1H2*    C   9          H2'       CYT   9  -3.374  -1.071  31.752
  102   2H2*    C   9          H2''      CYT   9  -2.422  -2.570  31.900
  103   1H5*    C  10          H5'       CYT  10  -2.306  -6.192  31.059
  104   2H5*    C  10          H5''      CYT  10  -1.874  -6.887  32.634
  105    H4*    C  10           H4'      CYT  10  -0.088  -7.240  30.983
  106    H3*    C  10           H3'      CYT  10   0.314  -5.617  33.436
  107    H1*    C  10           H1'      CYT  10   2.129  -4.781  30.025
  108   1H4     C  10          HN'       CYT  10   0.077   1.193  32.012
  109   2H4     C  10          HN''      CYT  10   1.682   1.406  31.344
  110    H5     C  10           H5       CYT  10  -0.966  -0.968  32.268
  111    H6     C  10           H6       CYT  10  -0.714  -3.377  31.895
  112    H3T    C  10           H3T      CYT  10   1.870  -7.323  33.730
  113   1H2*    C  10          H2'       CYT  10   2.287  -4.643  32.827
  114   2H2*    C  10          H2''      CYT  10   2.753  -6.030  31.803
  115   1H5*    G  11          H5''      GUA  11  10.936   5.589  28.402
  116   2H5*    G  11          H5'       GUA  11  11.087   5.626  26.633
  117    H4*    G  11           H4'      GUA  11  11.429   3.350  27.507
  118    H3*    G  11           H3'      GUA  11   9.527   4.116  25.503
  119    H1*    G  11           H1'      GUA  11   8.915   1.313  28.251
  120    H8     G  11           H8       GUA  11   7.241   4.729  28.832
  121    H1     G  11           H1       GUA  11   3.586  -0.292  30.250
  122   1H2     G  11          HN'       GUA  11   6.187  -2.158  28.872
  123   2H2     G  11          HN''      GUA  11   4.605  -2.163  29.627
  124    H5T    G  11           H5T      GUA  11   8.581   5.306  27.889
  125   1H2*    G  11          H2'       GUA  11   7.660   3.129  26.287
  126   2H2*    G  11          H2''      GUA  11   8.479   1.561  26.040
  127   1H5*    G  12          H5''      GUA  12  10.188  -0.431  26.281
  128   2H5*    G  12          H5'       GUA  12  10.717  -1.036  24.698
  129    H4*    G  12           H4'      GUA  12   9.358  -2.729  25.774
  130    H3*    G  12           H3'      GUA  12   8.665  -1.482  23.268
  131    H1*    G  12           H1'      GUA  12   6.042  -2.648  26.038
  132    H8     G  12           H8       GUA  12   6.665   1.016  24.949
  133    H1     G  12           H1       GUA  12   1.027  -0.051  27.726
  134   1H2     G  12          HN'       GUA  12   2.099  -3.363  27.871
  135   2H2     G  12          HN''      GUA  12   0.831  -2.203  28.220
  136   1H2*    G  12          H2'       GUA  12   6.466  -1.137  23.551
  137   2H2*    G  12          H2''      GUA  12   6.262  -2.889  23.804
  138   1H5*    A  13          H5''      ADE  13   6.838  -5.608  24.616
  139   2H5*    A  13          H5'       ADE  13   7.010  -6.676  23.208
  140    H4*    A  13           H4'      ADE  13   4.949  -7.236  24.333
  141    H3*    A  13           H3'      ADE  13   5.035  -6.189  21.641
  142    H1*    A  13           H1'      ADE  13   2.153  -5.445  24.298
  143    H8     A  13           H8       ADE  13   4.558  -2.838  22.743
  144   1H6     A  13          HN'       ADE  13   0.328   1.351  24.301
  145   2H6     A  13          HN''      ADE  13   1.898   1.095  23.569
  146    H2     A  13           H2       ADE  13  -1.173  -2.690  25.578
  147   1H2*    A  13          H2'       ADE  13   3.300  -4.778  21.677
  148   2H2*    A  13          H2''      ADE  13   2.240  -6.132  22.143
  149   1H5*    A  14          H5''      ADE  14   1.174  -8.661  22.086
  150   2H5*    A  14          H5'       ADE  14   0.910  -9.515  20.552
  151    H4*    A  14           H4'      ADE  14  -1.103  -8.283  21.188
  152    H3*    A  14           H3'      ADE  14   0.406  -7.774  18.736
  153    H1*    A  14           H1'      ADE  14  -1.732  -5.207  20.860
  154    H8     A  14           H8       ADE  14   2.028  -4.790  19.973
  155   1H6     A  14          HN'       ADE  14   1.138   1.182  21.211
  156   2H6     A  14          HN''      ADE  14   2.309  -0.015  20.705
  157    H2     A  14           H2       ADE  14  -2.718  -0.989  21.954
  158   1H2*    A  14          H2'       ADE  14   0.125  -5.558  18.591
  159   2H2*    A  14          H2''      ADE  14  -1.642  -5.795  18.671
  160   1H5*    G  15          H5''      GUA  15  -4.143  -8.656  18.533
  161   2H5*    G  15          H5'       GUA  15  -4.460  -9.915  17.320
  162    H4*    G  15           H4'      GUA  15  -6.370  -8.389  17.485
  163    H3*    G  15           H3'      GUA  15  -4.893  -8.945  15.088
  164    H1*    G  15           H1'      GUA  15  -6.287  -5.290  15.983
  165    H8     G  15           H8       GUA  15  -2.598  -6.418  15.546
  166    H1     G  15           H1       GUA  15  -3.465  -0.118  15.593
  167   1H2     G  15          HN'       GUA  15  -6.808  -0.868  16.150
  168   2H2     G  15          HN''      GUA  15  -5.587   0.366  15.936
  169   1H2*    G  15          H2'       GUA  15  -4.605  -6.898  14.218
  170   2H2*    G  15          H2''      GUA  15  -6.376  -6.684  14.213
  171   1H5*    C  16          H5''      CYT  16  -8.906  -7.163  14.531
  172   2H5*    C  16          H5'       CYT  16  -9.774  -7.564  13.036
  173    H4*    C  16           H4'      CYT  16  -9.681  -5.137  13.375
  174    H3*    C  16           H3'      CYT  16  -8.497  -6.487  11.044
  175    H1*    C  16           H1'      CYT  16  -7.622  -3.078  12.773
  176   1H4     C  16          HN'       CYT  16  -1.052  -4.001  12.554
  177   2H4     C  16          HN''      CYT  16  -1.344  -2.292  12.843
  178    H5     C  16           H5       CYT  16  -2.831  -5.613  12.270
  179    H6     C  16           H6       CYT  16  -5.261  -5.939  12.257
  180   1H2*    C  16          H2'       CYT  16  -6.801  -5.054  10.710
  181   2H2*    C  16          H2''      CYT  16  -7.972  -3.711  10.614
  182   1H5*    T  17          H5''      THY  17  -9.820  -2.352  11.177
  183   2H5*    T  17          H5'       THY  17 -10.780  -1.794   9.792
  184    H4*    T  17           H4'      THY  17  -9.257  -0.033  10.515
  185    H3*    T  17           H3'      THY  17  -9.153  -1.249   7.859
  186   1H2*    T  17          H2'       THY  17  -6.923  -1.219   7.579
  187   2H2*    T  17          H2''      THY  17  -6.959   0.552   7.787
  188    H1*    T  17           H1'      THY  17  -6.304   0.446   9.969
  189    H3     T  17           H3       THY  17  -2.082  -1.012   9.564
  190   1H5M    T  17          H51       THY  17  -4.924  -5.410   9.861
  191   2H5M    T  17          H52       THY  17  -4.898  -5.174   8.098
  192   3H5M    T  17          H53       THY  17  -3.374  -5.412   8.988
  193    H6     T  17           H6       THY  17  -6.349  -3.194   9.229
  194   1H5*    T  18          H5''      THY  18  -7.397   2.736   8.896
  195   2H5*    T  18          H5'       THY  18  -8.184   3.929   7.852
  196    H4*    T  18           H4'      THY  18  -5.971   4.728   8.276
  197    H3*    T  18           H3'      THY  18  -6.731   3.862   5.601
  198   1H2*    T  18          H2'       THY  18  -4.809   2.871   4.987
  199   2H2*    T  18          H2''      THY  18  -3.962   4.415   5.277
  200    H1*    T  18           H1'      THY  18  -3.163   3.739   7.292
  201    H3     T  18           H3       THY  18  -0.431   0.312   6.487
  202   1H5M    T  18          H51       THY  18  -5.099  -1.584   5.070
  203   2H5M    T  18          H52       THY  18  -3.890  -2.666   5.802
  204   3H5M    T  18          H53       THY  18  -5.152  -1.926   6.815
  205    H6     T  18           H6       THY  18  -5.212   0.755   6.407
  206   1H5*    C  19          H5''      CYT  19  -3.262   6.811   6.166
  207   2H5*    C  19          H5'       CYT  19  -3.230   8.009   4.858
  208    H4*    C  19           H4'      CYT  19  -0.981   7.165   5.305
  209    H3*    C  19           H3'      CYT  19  -2.322   6.688   2.699
  210    H1*    C  19           H1'      CYT  19   0.525   4.714   4.548
  211   1H4     C  19          HN'       CYT  19  -2.210  -1.093   2.869
  212   2H4     C  19          HN''      CYT  19  -0.472  -1.335   2.947
  213    H5     C  19           H5       CYT  19  -3.256   1.064   3.223
  214    H6     C  19           H6       CYT  19  -2.847   3.435   3.713
  215   1H2*    C  19          H2'       CYT  19  -1.110   4.904   2.109
  216   2H2*    C  19          H2''      CYT  19   0.391   5.745   2.559
  217   1H5*    C  20          H5''      CYT  20   2.142   8.148   3.100
  218   2H5*    C  20          H5'       CYT  20   2.620   9.025   1.632
  219    H4*    C  20           H4'      CYT  20   4.414   7.538   2.504
  220    H3*    C  20           H3'      CYT  20   3.227   7.283  -0.212
  221    H1*    C  20           H1'      CYT  20   4.614   4.257   1.915
  222   1H4     C  20          HN'       CYT  20  -0.929   1.448  -0.362
  223   2H4     C  20          HN''      CYT  20   0.330   0.231  -0.426
  224    H5     C  20           H5       CYT  20  -0.513   3.739   0.287
  225    H6     C  20           H6       CYT  20   1.186   5.342   1.020
  226    H3T    C  20           H3T      CYT  20   5.884   7.643   0.771
  227   1H2*    C  20          H2'       CYT  20   4.080   5.229  -0.698
  228   2H2*    C  20          H2''      CYT  20   5.538   5.510   0.292
  229    HA2  BLM  21           HA2      BLM  21 -11.013   4.948   9.119
  230    HA1  BLM  21           HA1      BLM  21 -11.930   3.778   8.299
  231    H2   BLM  21           H2       BLM  21  -9.850   3.755  11.422
  232    HNC  BLM  21           HNC      BLM  21 -11.269   3.403  14.769
  233    H3E  BLM  21           H3E      BLM  21 -11.358   2.117  12.614
  234    H3X  BLM  21           H3X      BLM  21 -12.527   3.410  12.848
  235    HB1  BLM  21           HB1      BLM  21 -12.129   5.572  11.529
  236    HB2  BLM  21           HB2      BLM  21 -10.636   5.898  11.041
  237    HD2  BLM  21           HD2      BLM  21  -7.325  -0.637  14.253
  238    HD1  BLM  21           HD1      BLM  21  -8.452   0.231  15.185
  239    H5E  BLM  21           H5E      BLM  21 -10.036   1.126  13.392
  240    H5X  BLM  21           H5X      BLM  21  -9.234   2.040  12.115
  241    H6   BLM  21           H6       BLM  21  -9.103   2.845  15.037
  242    HF2  BLM  21           HF2      BLM  21  -4.486   4.090  12.924
  243    HF1  BLM  21           HF1      BLM  21  -4.547   5.449  11.894
  244    HAA  BLM  21           HAA      BLM  21  -6.430   8.333  12.687
  245    HAB  BLM  21           HAB      BLM  21  -6.054   7.543  11.156
  246    HAC  BLM  21           HAC      BLM  21  -5.006   7.302  12.554
  247    H13  BLM  21           H13      BLM  21 -10.533   9.575  13.027
  248    H14  BLM  21           H14      BLM  21 -12.948   9.503  13.461
  249    H28  BLM  21           H28      BLM  21 -14.931   8.305  14.821
  250    H29  BLM  21           H29      BLM  21 -13.202   4.507  15.350
  251    HNI  BLM  21           HNI      BLM  21 -15.219   5.935  15.880
  252    HNK  BLM  21           HNK      BLM  21 -10.229   7.257  15.549
  253    H34  BLM  21           H34      BLM  21 -12.207   6.964  16.889
  254    HO2  BLM  21           HO2      BLM  21  -9.421   7.858  19.621
  255    H31  BLM  21           H31      BLM  21 -10.864   9.224  17.668
  256    HBA  BLM  21           HBA      BLM  21  -8.095   8.009  17.479
  257    HBB  BLM  21           HBB      BLM  21  -8.622   9.358  18.486
  258    HBC  BLM  21           HBC      BLM  21  -8.467   9.566  16.743
  259    H33  BLM  21           H33      BLM  21  -9.815   6.371  17.798
  260    HCB  BLM  21           HCB      BLM  21 -12.757   7.102  19.862
  261    HCC  BLM  21           HCC      BLM  21 -13.864   7.449  18.533
  262    HCA  BLM  21           HCA      BLM  21 -12.537   8.555  18.889
  263    HNL  BLM  21           HNL      BLM  21 -10.952   4.778  16.591
  264    H37  BLM  21           H37      BLM  21 -11.963   2.716  18.503
  265    H38  BLM  21           H38      BLM  21 -12.726   1.283  16.646
  266    HO3  BLM  21           HO3      BLM  21 -12.213   1.838  14.727
  267    HDB  BLM  21           HDB      BLM  21 -13.954   3.931  17.267
  268    HDC  BLM  21           HDC      BLM  21 -14.598   2.309  17.505
  269    HDA  BLM  21           HDA      BLM  21 -14.620   3.039  15.901
  270    HNM  BLM  21           HNM      BLM  21  -9.450   3.190  18.751
  271    H2E  BLM  21           H2E      BLM  21  -8.037   0.318  19.306
  272    H2X  BLM  21           H2X      BLM  21  -7.793   1.926  19.986
  273    H1E  BLM  21           H1E      BLM  21  -7.265   2.633  17.539
  274    H1X  BLM  21           H1X      BLM  21  -8.060   1.124  17.096
  275    H44  BLM  21           H44      BLM  21  -2.916   1.876  19.067
  276    H47  BLM  21           H47      BLM  21  -1.872  -3.846  18.651
  277    HNP  BLM  21           HNP      BLM  21  -0.629  -3.406  16.349
  278   1H50  BLM  21          H501      BLM  21   1.860  -1.984  15.816
  279   2H50  BLM  21          H502      BLM  21   1.293  -3.435  14.990
  280   1H51  BLM  21          H511      BLM  21   2.749  -4.641  16.225
  281   2H51  BLM  21          H512      BLM  21   1.808  -4.220  17.655
  282   1H52  BLM  21          H521      BLM  21   3.184  -1.949  17.473
  283   2H52  BLM  21          H522      BLM  21   4.324  -2.974  16.602
  284   1H55  BLM  21          H551      BLM  21   4.610  -1.417  19.727
  285   2H55  BLM  21          H552      BLM  21   6.083  -2.263  19.255
  286   3H55  BLM  21          H553      BLM  21   5.290  -2.657  20.779
  287   1H54  BLM  21          H541      BLM  21   5.937  -4.845  17.885
  288   2H54  BLM  21          H542      BLM  21   4.545  -5.885  18.188
  289   3H54  BLM  21          H543      BLM  21   5.609  -5.426  19.518
  290   HO59  BLM  21          HO59      BLM  21 -16.945   7.918   9.804
  291   HO58  BLM  21          HO58      BLM  21 -14.852   8.016   7.503
  292   1H61  BLM  21          H611      BLM  21 -16.752  10.094  10.530
  293   2H61  BLM  21          H612      BLM  21 -16.881   9.678  12.239
  294   HO61  BLM  21          HO61      BLM  21 -18.303   8.269  11.609
  295    H60  BLM  21           H60      BLM  21 -15.141   7.972  11.999
  296    H63  BLM  21           H63      BLM  21 -12.123  10.158  11.377
  297    H57  BLM  21           H57      BLM  21 -12.109   9.770   9.144
  298    H58  BLM  21           H58      BLM  21 -14.524   9.966   9.007
  299    H59  BLM  21           H59      BLM  21 -14.477   7.109  10.008
  300    H69  BLM  21           H69      BLM  21 -11.785   8.564   7.283
  301    H68  BLM  21           H68      BLM  21 -11.033   6.159   7.074
  302    H67  BLM  21           H67      BLM  21  -8.344   7.481   6.580
  303    H65  BLM  21           H65      BLM  21  -8.193   5.573   8.657
  304    H64  BLM  21           H64      BLM  21 -10.252   8.664   9.590
  305   HO67  BLM  21          HO67      BLM  21  -7.662   5.435   6.200
  306   HO69  BLM  21          HO69      BLM  21  -9.950   9.533   6.344
  307   1HNQ  BLM  21          HNQ1      BLM  21  -7.854   8.335   4.218
  308   2HNQ  BLM  21          HNQ2      BLM  21  -8.557   6.817   3.934
  309   HO66  BLM  21          HO66      BLM  21  -6.342   6.833   7.869
  310   1H66  BLM  21          H661      BLM  21  -7.918   7.817  10.001
  311   2H66  BLM  21          H662      BLM  21  -7.981   8.549   8.399
  312    HO2  PEO  23           HO2      PEO  23  -8.725   5.186  16.611