*HEADER    CATALYTIC RNA                           18-AUG-98   1LDZ      
*TITLE     SOLUTION STRUCTURE OF THE LEAD-DEPENDENT RIBOZYME, NMR,       
*TITLE    2 25 STRUCTURES                                                
*COMPND    MOL_ID: 1;                                                    
*COMPND   2 MOLECULE: LEAD-DEPENDENT RIBOZYME;                           
*COMPND   3 CHAIN: NULL;                                                 
*COMPND   4 SYNONYM: LEADZYME;                                           
*COMPND   5 ENGINEERED: YES;                                             
*COMPND   6 BIOLOGICAL_UNIT: MONOMER;                                    
*COMPND   7 OTHER_DETAILS: MOLECULE IS RNA                               
*SOURCE    MOL_ID: 1;                                                    
*SOURCE   2 SYNTHETIC: NON-BIOLOGICAL SEQUENCE;                          
*SOURCE   3 OTHER_DETAILS: PREPARED BY IN VITRO TRANSCRIPTION FROM       
*SOURCE   4 SYNTHETIC DNA TEMPLATE                                       
*KEYWDS    CATALYTIC RNA, INTERNAL LOOPS, LEADZYME, NMR SPECTROSCOPY,    
*KEYWDS   2 RNA STRUCTURE                                                
*EXPDTA    NMR, 25 STRUCTURES                                            
*AUTHOR    C.G.HOOGSTRATEN,P.LEGAULT,A.PARDI                             
*REVDAT   1   12-OCT-04 1LDZ    0   

!
!NOE Constraints
!
!File lz2_d2onoe_v5.ed
!
!CGH 10/26/96 based on Notebook #4 pp. 13-18
!CGH 04/17/97 Cribo from NB # 5 pp. 28-30
!CGH 05/13/97 CCH-NOE and misc. changes from NB #5 pp. 54-
!CGH 05/16/97 Misc. corrections NB#5 p. 60
!CGH 06/04/97 Misc. changes NB #5 p. 84
!CGH 06/13/97 remove seq. arom-H1' from 3D only NB #5 p. 97, replace 10s 6/14
assign (resid  1 and name H8  ) (resid  1 and name H4' ) 3.90 3.90 0.80
assign (resid  1 and name H8  ) (resid  1 and name H5'*) 3.90 3.90 1.80
assign (resid  1 and name H8  ) (resid  2 and name H5  ) 5.00 5.00 0.80
assign (resid  1 and name H8  ) (resid  1 and name H3' ) 3.70 3.70 0.50
assign (resid  2 and name H6  ) (resid  1 and name H1' ) 3.30 3.30 0.50
assign (resid  2 and name H6  ) (resid  1 and name H2'') 2.50 2.50 0.50
assign (resid  2 and name H6  ) (resid  2 and name H5'*) 3.40 3.40 1.80
assign (resid  4 and name H8  ) (resid  5 and name H5  ) 4.20 4.20 0.80
assign (resid  4 and name H8  ) (resid  3 and name H2'') 2.50 2.50 0.50
assign (resid  4 and name H8  ) (resid  4 and name H5'*) 3.70 3.70 1.80
assign (resid  5 and name H6  ) (resid  4 and name H1' ) 4.00 4.00 0.50
assign (resid  5 and name H6  ) (resid  6 and name H5  ) 3.70 3.70 0.50
assign (resid  5 and name H6  ) (resid  5 and name H5'*) 3.40 3.40 1.50
assign (resid  5 and name H6  ) (resid  5 and name H3' ) 2.50 2.50 0.50
assign (resid  6 and name H6  ) (resid  5 and name H5  ) 4.40 4.40 0.80
assign (resid  7 and name H8  ) (resid  6 and name H2'') 3.30 3.30 0.50
assign (resid  8 and name H8  ) (resid  7 and name H1' ) 4.60 4.60 0.80
assign (resid  8 and name H8  ) (resid 10 and name H1' ) 5.00 5.00 1.20
assign (resid  9 and name H8  ) (resid  9 and name H5'*) 4.70 4.70 2.20
assign (resid 10 and name H6  ) (resid 11 and name H5  ) 3.70 3.70 0.80
assign (resid 10 and name H6  ) (resid  9 and name H4' ) 5.50 5.50 0.00
assign (resid 11 and name H6  ) (resid 10 and name H1' ) 5.00 5.00 0.00
assign (resid 11 and name H6  ) (resid 10 and name H2'') 2.70 2.70 0.50
assign (resid 12 and name H8  ) (resid 11 and name H1' ) 4.30 4.30 0.80
assign (resid 12 and name H8  ) (resid 11 and name H2'') 2.70 2.70 0.50
assign (resid 12 and name H8  ) (resid 12 and name H3' ) 3.60 3.60 0.50
assign (resid 12 and name H8  ) (resid 12 and name H5'*) 3.60 3.60 1.80
assign (resid 13 and name H8  ) (resid 12 and name H1' ) 4.40 4.40 0.80
assign (resid 13 and name H8  ) (resid 14 and name H5  ) 3.80 3.80 0.50
assign (resid 13 and name H8  ) (resid 12 and name H2'') 2.60 2.60 0.50
assign (resid 13 and name H8  ) (resid 13 and name H5'*) 3.60 3.60 1.80
assign (resid 13 and name H8  ) (resid 13 and name H3' ) 4.10 4.10 0.80
assign (resid 14 and name H6  ) (resid 13 and name H1' ) 4.10 4.10 0.80
assign (resid 14 and name H6  ) (resid 14 and name H5'*) 4.00 4.00 1.80
assign (resid 15 and name H8  ) (resid 14 and name H1' ) 4.30 4.30 0.80
assign (resid 15 and name H8  ) (resid 14 and name H2'') 2.70 2.70 0.50
assign (resid 15 and name H8  ) (resid 15 and name H5'*) 3.60 3.60 1.80
assign (resid 15 and name H8  ) (resid 14 and name H5  ) 3.90 3.90 0.50
assign (resid 15 and name H8  ) (resid 15 and name H3' ) 2.70 2.70 0.50
assign (resid 16 and name H8  ) (resid 16 and name H4' ) 3.90 3.90 0.80
assign (resid 16 and name H8  ) (resid 16 and name H5'*) 3.90 3.90 1.50
assign (resid 16 and name H8  ) (resid 15 and name H1' ) 5.40 5.40 0.80
assign (resid 16 and name H8  ) (resid 15 and name H3' ) 4.70 4.70 1.50
assign (resid 16 and name H8  ) (resid 15 and name H4' ) 4.80 4.80 0.80
assign (resid 17 and name H8  ) (resid 17 and name H5'*) 3.60 3.60 1.50
assign (resid 17 and name H8  ) (resid 17 and name H3' ) 2.70 2.70 0.50
assign (resid 18 and name H8  ) (resid 18 and name H3' ) 2.80 2.80 0.50
assign (resid 18 and name H8  ) (resid 17 and name H2'') 3.20 3.20 0.50
assign (resid 18 and name H8  ) (resid 19 and name H1' ) 4.00 4.00 0.50
assign (resid 19 and name H8  ) (resid 20 and name H5  ) 4.20 4.20 1.20
assign (resid 19 and name H8  ) (resid 18 and name H3' ) 4.30 4.30 1.50
assign (resid 19 and name H8  ) (resid 19 and name H5'*) 3.30 3.30 1.50
assign (resid 19 and name H8  ) (resid 18 and name H1' ) 5.50 5.50 0.80
assign (resid 19 and name H8  ) (resid 19 and name H3' ) 3.00 3.00 0.50
assign (resid 20 and name H6  ) (resid 21 and name H5  ) 4.40 4.40 1.20
assign (resid 20 and name H6  ) (resid 19 and name H2'') 2.80 2.80 0.50
assign (resid 20 and name H6  ) (resid 19 and name H1' ) 3.90 3.90 0.50
assign (resid 21 and name H6  ) (resid 20 and name H2'') 2.20 2.20 0.50
assign (resid 21 and name H6  ) (resid 20 and name H1' ) 3.60 3.60 0.50
assign (resid 22 and name H8  ) (resid 22 and name H5'*) 3.40 3.40 1.80
assign (resid 22 and name H8  ) (resid 21 and name H1' ) 5.00 5.00 0.00
assign (resid 23 and name H8  ) (resid 22 and name H1' ) 4.20 4.20 0.80
assign (resid 23 and name H8  ) (resid 22 and name H2'') 2.90 2.90 0.50
assign (resid 23 and name H8  ) (resid 23 and name H5'*) 3.50 3.50 1.80
assign (resid 24 and name H8  ) (resid 23 and name H2'') 2.90 2.90 0.50
assign (resid 25 and name H8  ) (resid 24 and name H1' ) 4.30 4.30 0.80
assign (resid 25 and name H8  ) (resid 25 and name H5'*) 3.80 3.80 1.50
assign (resid 25 and name H8  ) (resid 25 and name H3' ) 4.00 4.00 0.80
assign (resid 26 and name H8  ) (resid 25 and name H1' ) 4.30 4.30 0.80
assign (resid 26 and name H8  ) (resid 27 and name H5  ) 3.80 3.80 0.50
assign (resid 26 and name H8  ) (resid 25 and name H2'') 3.10 3.10 0.50
assign (resid 26 and name H8  ) (resid 26 and name H5'*) 3.30 3.30 1.50
assign (resid 29 and name H8  ) (resid 30 and name H5  ) 3.80 3.80 0.50
assign (resid 30 and name H6  ) (resid 29 and name H2'') 2.80 2.80 0.50
assign (resid 30 and name H6  ) (resid 30 and name H5'*) 3.10 3.10 1.50
assign (resid 30 and name H6  ) (resid 29 and name H1' ) 4.00 4.00 0.80
assign (resid  4 and name H2  ) (resid 28 and name H1' ) 3.70 3.70 0.50
assign (resid  4 and name H2  ) (resid  5 and name H1' ) 3.70 3.70 0.50
assign (resid 12 and name H2  ) (resid 22 and name H1' ) 3.90 3.90 0.80
assign (resid 12 and name H2  ) (resid 13 and name H1' ) 3.80 3.80 0.80
assign (resid 16 and name H2  ) (resid 17 and name H1' ) 3.80 3.80 0.80
assign (resid 17 and name H2  ) (resid 18 and name H1' ) 3.70 3.70 1.80
assign (resid 18 and name H2  ) (resid 17 and name H1' ) 4.60 4.60 1.20
assign (resid 18 and name H2  ) (resid 19 and name H1' ) 4.80 4.80 1.80
assign (resid 18 and name H2  ) (resid 18 and name H1' ) 5.00 5.00 1.80
assign (resid 25 and name H2  ) (resid  7 and name H1' ) 4.40 4.40 2.20
assign (resid 20 and name H5  ) (resid 21 and name H5  ) 4.30 4.30 1.20
assign (resid 20 and name H5  ) (resid 19 and name H4' ) 4.40 4.40 1.20
assign (resid 20 and name H5  ) (resid 19 and name H3' ) 3.10 3.10 0.50
assign (resid 21 and name H5  ) (resid 20 and name H6  ) 4.20 4.20 1.20
assign (resid 21 and name H5  ) (resid 20 and name H3' ) 4.10 4.10 1.20
assign (resid 27 and name H5  ) (resid 28 and name H5  ) 4.20 4.20 1.20
assign (resid 27 and name H5  ) (resid 26 and name H1' ) 5.50 5.50 0.00
assign (resid  2 and name H5  ) (resid  1 and name H1' ) 3.80 3.80 0.50
assign (resid  2 and name H5  ) (resid  1 and name H3' ) 3.80 3.80 0.80
assign (resid  5 and name H5  ) (resid  6 and name H5  ) 3.70 3.70 0.80
assign (resid 11 and name H5  ) (resid 11 and name H3' ) 4.20 4.20 1.20
assign (resid 14 and name H5  ) (resid 13 and name H3' ) 3.90 3.90 0.80
assign (resid 28 and name H5  ) (resid 27 and name H1' ) 3.90 3.90 0.80
assign (resid 30 and name H5  ) (resid 29 and name H3' ) 4.70 4.70 1.20
!begin 4/97 work
assign (resid  2 and name H1' ) (resid  1 and name H2'') 4.20 4.20 1.20
assign (resid  4 and name H1' ) (resid  5 and name H1' ) 4.40 4.40 0.80
assign (resid  5 and name H1' ) (resid  4 and name H2'') 4.80 4.80 0.80
assign (resid  7 and name H1' ) (resid  6 and name H2'') 4.40 4.40 1.20
assign (resid 17 and name H1' ) (resid 16 and name H2'') 3.70 3.70 0.80
assign (resid 18 and name H1' ) (resid 17 and name H1' ) 3.80 3.80 0.50
assign (resid 25 and name H1' ) (resid 24 and name H2'') 5.50 5.50 0.00
assign (resid 26 and name H1' ) (resid 25 and name H2  ) 3.20 3.20 1.50
assign (resid 26 and name H1' ) (resid 25 and name H2'') 3.80 3.80 0.80
assign (resid 24 and name H4' ) (resid 24 and name H8  ) 4.50 4.50 1.20
assign (resid 25 and name H4' ) (resid 26 and name H8  ) 4.00 4.00 1.20
assign (resid 19 and name H4' ) (resid 18 and name H1' ) 4.60 4.60 1.20
assign (resid 18 and name H4' ) (resid 18 and name H8  ) 3.90 3.90 0.80
assign (resid  6 and name H4' ) (resid  6 and name H6  ) 3.80 3.80 0.80
assign (resid 18 and name H2'') (resid 18 and name H8  ) 3.40 3.40 0.80
assign (resid 18 and name H2'') (resid 19 and name H8  ) 3.60 3.60 0.80
assign (resid 18 and name H2'') (resid 19 and name H4' ) 2.70 2.70 0.50
assign (resid 15 and name H2'') (resid 17 and name H8  ) 3.60 3.60 0.50
assign (resid  4 and name H2'') (resid  5 and name H6  ) 2.80 2.80 0.50
assign (resid  7 and name H3' ) (resid  8 and name H8  ) 3.60 3.60 0.80
assign (resid 20 and name H2'') (resid 20 and name H6  ) 3.60 3.60 0.50
assign (resid 28 and name H2'') (resid 29 and name H8  ) 2.70 2.70 0.50
assign (resid 21 and name H2'') (resid 22 and name H8  ) 2.70 2.70 0.50
assign (resid 13 and name H2'') (resid 14 and name H6  ) 2.90 2.90 0.50
assign (resid 26 and name H2'') (resid 27 and name H6  ) 2.70 2.70 0.50
assign (resid 16 and name H3' ) (resid 17 and name H8  ) 3.00 3.00 1.20
assign (resid 27 and name H3' ) (resid 27 and name H6  ) 3.10 3.10 0.50
assign (resid  5 and name H2'') (resid  6 and name H6  ) 2.70 2.70 0.50
!miscellaneous additions p. 31+
!BD-NOESY(arom-H1'), 35c
assign (resid  8 and name H2  ) (resid 25 and name H1' ) 4.60 4.60 1.80
assign (resid  8 and name H2  ) (resid  9 and name H1' ) 4.10 4.10 1.80
assign (resid  8 and name H2  ) (resid 10 and name H5  ) 5.50 5.50 0.00
assign (resid 24 and name H8  ) (resid 25 and name H8  ) 5.10 5.10 0.80
!Add C-C-H NOE analysis NB #5 p. 54
assign (resid  8 and name H8  ) (resid  7 and name H4' ) 4.50 4.50 0.00
assign (resid 24 and name H8  ) (resid 24 and name H5'*) 4.50 4.50 1.00
assign (resid 25 and name H8  ) (resid 24 and name H2'') 3.50 3.50 0.00
assign (resid  9 and name H1' ) (resid 10 and name H5'*) 4.50 4.50 1.00
assign (resid  9 and name H4' ) (resid 10 and name H5'*) 4.50 4.50 1.00
assign (resid  6 and name H2'') (resid  7 and name H5'*) 3.50 3.50 1.00
assign (resid  7 and name H1' ) (resid  8 and name H5'*) 4.50 4.50 1.00
assign (resid  9 and name H4' ) (resid 10 and name H4' ) 4.50 4.50 0.00
assign (resid  9 and name H3' ) (resid 10 and name H6  ) 4.50 4.50 0.00
assign (resid  9 and name H2'') (resid 10 and name H5'*) 4.50 4.50 1.00
assign (resid  9 and name H5'*) (resid 10 and name H5'*) 4.50 4.50 2.80
assign (resid  8 and name H5'*) (resid  8 and name H8  ) 4.50 4.50 1.00
!ambiguous peaks assigned by consistency 6/4/97
assign (resid  8 and name H8  ) (resid  8 and name H3' ) 3.60 3.60 0.50
assign (resid  9 and name H8  ) (resid  7 and name H4' ) 4.50 4.50 1.20
!
!
!       file lz2_h2o_1.noe      6/13/94
!                               modified 9/5/94
!                               modified 9/30/94 to replace amino
!                               protons by their attached nitrogen
!   
!   
!   
!   
!       This file contains the distances derived from the observed NOE
!       at 300 ms in H2O (lz2noe082094.mat )
!   
!       Turned off G26NH to C6NH2 and G19NH to A18NH2   
!       Modified 10/16/94 add a17h8 to g15n2
!   
!       Modified 11/07/94       add assign (residue  25 and name   H2 ) (residue  5 and name   N4 )  3.90  2.10  2.10
!   
!       05/23/95 Loosen up constraints for G15, A16, A17, A18 1.8 to 6.5 A unless short distance
!       (usually 1.8 to 4.0)
!   
!       1. Imino to imino NOEs (direct distances(or indirect spin diffusion
!                               through NH2 group: 1.8 - 6.8 Angstrom except 
!                               for GU base pair 1.8 to 4.0 Angstrom )
!   
assign (resid 13 and name h1  ) (resid 20 and name h3  ) 3.00 3.00 1.00
assign (resid 27 and name h3  ) (resid 26 and name h1  ) 4.20 4.20 1.60
assign (resid 27 and name h3  ) (resid  3 and name h1  ) 4.20 4.20 1.60
assign (resid 21 and name h3  ) (resid 22 and name h1  ) 4.20 4.20 1.60
assign (resid 21 and name h3  ) (resid 20 and name h3  ) 4.20 4.20 1.60
assign (resid 21 and name h3  ) (resid 13 and name h1  ) 4.20 4.20 1.60
assign (resid 19 and name h1  ) (resid 20 and name h3  ) 4.20 4.20 1.60
assign (resid 19 and name h1  ) (resid 13 and name h1  ) 4.20 4.20 1.60
assign (resid 23 and name h1  ) (resid 22 and name h1  ) 4.20 4.20 1.60
assign (resid  3 and name h1  ) (resid 29 and name h1  ) 4.20 4.20 1.60
assign (resid 19 and name h1  ) (resid 15 and name h1  ) 4.20 4.20 2.30
!   
!   
!   
!       2.  U imino to AH2 NOEs (direct distances: 1.8 - 4.0 Angstrom )
!   
assign (resid  4 and name h2  ) (resid 27 and name h3  ) 2.80 2.80 1.20
assign (resid 12 and name h2  ) (resid 21 and name h3  ) 2.80 2.80 1.20
!   
!   
!   
!       3.  G imino to CNH2 NOEs (direct distances: 1.8 - 5.0 Angstrom
!                                       for all h41 in GC base pair except
!                                       G26-C5 and G23-C10
!                                through spin-diffusion?: 1.8 - 6.8 A
!                                       for all h42 and for h41 in
!                                       G26-C5 and G23-C10 )
!               1.8 - 6 A for all G imino to CN
!   
!   
assign (resid  1 and name h1  ) (resid 30 and name n4  ) 3.90 3.90 2.10
!   
!   
assign (resid 26 and name h1  ) (resid  5 and name n4  ) 3.90 3.90 2.10
assign (resid 19 and name h1  ) (resid 14 and name n4  ) 3.90 3.90 2.10
assign (resid 29 and name h1  ) (resid  2 and name n4  ) 3.90 3.90 2.10
assign (resid 23 and name h1  ) (resid 10 and name n4  ) 3.90 3.90 2.10
assign (resid  3 and name h1  ) (resid 28 and name n4  ) 3.90 3.90 2.10
assign (resid 22 and name h1  ) (resid 11 and name n4  ) 3.90 3.90 2.10
!   
!   
!   
!   
!       4.  G15 imino to ... NOEs  (indirect distances involving NH2 group:
!                               1.8 - 5.0(6.0 ) Angstrom )
!                               based on data and GAAA structure 
!   
!                               G15 N2 to .. 1.8 - 6 A
!   
!   
assign (resid 15 and name n2  ) (resid 18 and name h8  ) 3.90 3.90 2.60
assign (resid 15 and name n2  ) (resid 17 and name h8  ) 3.90 3.90 2.60
!   
!   
!   
!       5. G13NH2 to ... NOEs  (direct distances involving NH2 group:
!                               1.8 - 6.0 Angstrom )
!   
!                       G13N2 to ... 1.8 - 6 A
!   
!   
assign (resid 13 and name n2  ) (resid 19 and name h1  ) 3.90 3.90 2.10
assign (resid 13 and name n2  ) (resid 21 and name h3  ) 3.90 3.90 2.10
assign (resid 13 and name n2  ) (resid 20 and name h3  ) 3.90 3.90 2.10
!   
!   
!   
!       6.  G imino to H1' NOEs  (indirect distances involving NH2 group:
!                               1.8 - 5.0 Angstrom for residues in helices
!                               formed by 1-4 11-14, 19-22, 27-30
!                               1.8 - 6.8 Angstrom for others )
!   
!                               1.8 - 6 A H1' to G amino nitrogen
!   
assign (resid 26 and name n2  ) (resid 27 and name h1' ) 3.90 3.90 2.10
assign (resid  1 and name n2  ) (resid  2 and name h1' ) 3.90 3.90 2.10
assign (resid 19 and name n2  ) (resid 20 and name h1' ) 3.90 3.90 2.10
assign (resid 19 and name n2  ) (resid 15 and name h1' ) 3.90 3.90 2.60
assign (resid 29 and name n2  ) (resid 30 and name h1' ) 3.90 3.90 2.10
assign (resid 29 and name n2  ) (resid  3 and name h1' ) 3.90 3.90 2.10
assign (resid 23 and name n2  ) (resid 11 and name h1' ) 3.90 3.90 2.10
assign (resid  3 and name n2  ) (resid  4 and name h1' ) 3.90 3.90 2.10
assign (resid  3 and name n2  ) (resid 29 and name h1' ) 3.90 3.90 2.10
assign (resid 22 and name n2  ) (resid 23 and name h1' ) 3.90 3.90 2.10
assign (resid 22 and name n2  ) (resid 12 and name h1' ) 3.90 3.90 2.10
assign (resid 13 and name n2  ) (resid 14 and name h1' ) 3.90 3.90 2.10
assign (resid 13 and name n2  ) (resid 21 and name h1' ) 3.90 3.90 2.10
!   
!   
!   
!       7.  G/U imino to other NH2s NOEs  (direct distances: 1.8 - 7.0 Angstrom )
!   
!       imino to amino nitrogen 1.8 - 6 A
!   
!   
assign (resid 14 and name n4  ) (resid 20 and name h3  ) 3.90 3.90 2.10
assign (resid 14 and name n4  ) (resid 13 and name h1  ) 3.90 3.90 2.10
assign (resid  3 and name n2  ) (resid 27 and name h3  ) 3.90 3.90 2.10
assign (resid  5 and name n4  ) (resid 27 and name h3  ) 3.90 3.90 2.10
assign (resid 11 and name n4  ) (resid 21 and name h3  ) 3.90 3.90 2.10
assign (resid 28 and name n4  ) (resid 29 and name h1  ) 3.90 3.90 2.10
!   
!   
!   
!       8.  Aromatics to NH NOEs  (direct distances: 1.8 - 7.0 Angstrom
!   
!   
!   
!       9. Others
!   
assign (resid 25 and name H2  ) (resid  5 and name N4  ) 3.90 3.90 2.10
!
!
!       file lz2_ami2.noe       5/07/95
!   
!       This file contains the distances derived from the observed NOE
!       in Luci's spectrum: leadz_cpmg-xy_noe-16c-2.mat and leadz_cpmg-xy_noe_24c.mat
!       and which have not been observed in other NOESY spectra
!       ref. Mueller et al. JACS 117, 11043 (1995)
!   
!       NOESY to amino are defined to the nitrogen
!   
!       The distance is defined as:
!       1.8 to 6.0 A involving one amino
!       1.8 to 7.0 A involving two aminos
!       except for A18NH2 to G15 H1' (1.8 to 4.0)
!   
!       The distance is redefined as: (5/7/95)
!       1.8 to 7.0 A involving one amino
!       1.8 to 8.0 A involving two aminos
!       except for A18NH2 to G15 H1' (1.8 to 4.0)
!   
!       Modified CGH 071195 reset A18