*HEADER    DNA                                     13-JUN-01   1JDG              
*TITLE     SOLUTION STRUCTURE OF A TRANS-OPENED (10S)-DA ADDUCT OF (+)-          
*TITLE    2 (7S,8R,9S,10R)-7,8-DIHYDROXY-9,10-EPOXY-7,8,9,10-                    
*TITLE    3 TETRAHYDROBENZO[A]PYRENE IN A FULLY COMPLEMENTARY DNA                
*TITLE    4 DUPLEX                                                               
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: 5'-D(*CP*GP*GP*TP*CP*(BPA)AP*CP*GP*AP*GP*G)-3';            
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 MOL_ID: 2;                                                           
*COMPND   6 MOLECULE: 5'-D(*CP*CP*TP*CP*GP*TP*GP*AP*CP*CP*G)-3';                 
*COMPND   7 CHAIN: B;                                                            
*COMPND   8 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 MOL_ID: 2;                                                           
*SOURCE   4 SYNTHETIC: YES                                                       
*KEYWDS    SYN GLYCOSIDIC TORSION ANGLE, BENZO[A]PYRENE DIOL EPOXIDE,            
*KEYWDS   2 DA ADDUCT                                                            
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    P.PRADHAN, S.TIRUMALA, X.LIU, J.M.SAYER, D.M.JERINA,                  
*AUTHOR   2 H.J.C.YEH                                                            
*REVDAT   1   04-JUL-01 1JDG    0                                                
Supporting Information for:
Solution Structure of a Trans-opened (10S)-dA Adduct of (+)-(7S,8R,9S,10R)-7,8-Dihydroxy-9,10-epoxy-7,8,9,10-tetrahydrobenzo[a]pyrene in a Fully Complementary DNA Duplex:  Evidence for a Major Syn Conformation
Padmanava Pradhan, Sampath Tirumala, Xiaohong Liu, Jane M. Sayer, 
Donald M. Jerina, and Herman J. C. Yeh*


Table.  NOE distance restraints used in structural calculations for the trans opened  (10S)-DE1 dA adducted undecamer.  The numbers indicate the lower and upper limits for the distance between atom 1 and atom 2.


							
Base 1: Atom 1		Base 2: Atom 2			Lower		Upper
								     
1:A_6:H2         		1:C_7:H6	     			3.30 		3.80 
1:G_16:H8        		1:C_15:H1'	    			2.50  	4.50 
1:PYEN_1C:H1a     	1:CYHX_1D:H1b	  		2.50  	4.00 
1:A_6:H2         		1:C_5:H2'1	  			4.00  	6.50  
1:A_6:H2         		1:C_5:H2'2	  			4.00  	6.50 
1:PYEN_1C:H9       	1:G_16:H2'1         		2.40		3.80
1:PYEN_1C:H10      	1:G_16:H2'1         		3.40		4.20	 
1:PYEN_1C:H9       	1:G_16:H1'         		3.20		3.80	  
1:PYEN_1C:H8       	1:G_16:H1'         		3.90		4.70	  
1:PYEN_1C:H10      	1:G_16:H1'         		4.20		4.80	   
1:PYEN_1C:H9       	1:G_16:H2'2         		3.00		3.80	   
1:PYEN_1C:H10      	1:G_16:H2'2         		3.40		4.10	 	
1:PYEN_1C:H9       	1:G_16:H8	      		4.40		5.00	    
1:PYEN_1C:H9       	1:T_17:H1'          		3.40		4.50	 
1:PYEN_1C:H9       	1:T_17:H5M*         		4.50		6.00	    
1:PYEN_1C:H10      	1:T_17:H5M*         		3.40		4.00	   
1:PYEN_1C:H1       	1:T_17:H5M*         		3.20		4.00	    
1:PYEN_1C:H4		1:C_7:H5	      	 	4.20		6.00	   
1:PYEN_1C:H6       	1:PYEN_1C:H5        		2.50		4.00	 
1:PYEN_1C:H9       	1:PYEN_1C:H10       		2.50		4.00	    
1:PYEN_1C:H8       	1:PYEN_1C:H9        		2.40		4.00	    
1:PYEN_1C:H5       	1:PYEN_1C:H4        		2.50		4.00	  
1:PYEN_1C:H8       	1:PYEN_1C:H7        		2.50		4.00	  
1:CYHX_1D:H4       	1:CYHX_1D:H3   	  		2.50		4.00	  
1:CYHX_1D:H4       	1:CYHX_1D:H2      	  	2.50		4.50	   
1:CYHX_1D:H1       	1:CYHX_1D:H2      	  	2.50		4.00	   
1:CYHX_1D:H1       	1:CYHX_1D:H3        		2.50		4.50	  
1:CYHX_1D:H3       	1:CYHX_1D:H2        		2.50		4.00	  
1:PYEN_1C:H4       	1:CYHX_1D:H4        		2.50		4.00	   
1:A_6:H2           	1:C_7:H5	      	 	2.80		4.00	    
1:A_6:H2           	1:A_6:H3'	       		4.10		4.80	    
1:A_6:H2           	1:PYEN_1C:H4	      	4.30		4.90	   
1:C_1:H6           	1:C_1:H1'	       		2.50		4.00	   
1:G_2:H8           	1:C_1:H1'	       		2.50		4.00	   
1:G_3:H8           	1:G_3:H1'	       		2.50		4.00	   
1:T_4:H6           	1:T_4:H1'	       		2.50		4.00	   
1:C_5:H6           	1:T_4:H1'	       		2.50		4.00	  
1:C_5:H6           	1:C_5:H1'	       		2.50		4.00	   
1:A_6:H8           	1:A_6:H1'	       		2.70		4.10	    
1:C_7:H6           	1:A_6:H1'	       		4.50		6.00	   
1:C_7:H6           	1:C_7:H1'	       		2.50		4.00	   
1:A_9:H8           	1:G_8:H1'	      		2.50		4.00	   
1:G_10:H8          	1:A_9:H1'	       		2.50		4.00	    
1:G_10:H8          	1:G_10:H1'	       		2.50		4.00	   
1:G_11:H8          	1:G_10:H1'	       		2.50		4.00	   
1:G_11:H8          	1:G_11:H1'	       		2.50		4.00	    
1:C_12:H6          	1:C_12:H1'	       		2.50		4.00	   
1:C_15:H6          	1:T_14:H1'	       		2.50		4.00	   
1:G_16:H8          	1:G_16:H1'	       		2.50		4.00	    
1:T_17:H6          	1:T_17:H1'	       		3.50		6.00	   
1:A_19:H8          	1:A_19:H1'	       		2.50		4.00	   
1:C_20:H6          	1:A_19:H1'	       		2.50		4.00	   
1:C_20:H6          	1:C_20:H1'	       		2.50		4.00	    
1:C_21:H6         	1:C_20:H1'	       		2.50		4.00	   
1:G_22:H8         	1:G_22:H1'         		2.50		4.00	   
1:C_1:H6           	1:C_1:H2'1	       		2.50		4.00	   
1:C_1:H6           	1:C_1:H2'2	       		1.80		2.50	
1:G_2:H8           	1:C_1:H2'1	       		2.50		4.00	   
1:G_2:H8           	1:C_1:H2'2	       		2.50		4.00	   
1:G_3:H8           	1:G_3:H2'1	       		2.50		4.00	 
1:C_5:H6           	1:C_5:H2'2	       		2.50		4.00	    
1:C_5:H6           	1:C_5:H2'1	       		2.50		4.00	    
1:A_6:H8           	1:A_6:H2'2	       		4.00		6.00	   
1:C_7:H6           	1:A_6:H2'2	       		3.37		6.00	   
1:C_7:H6          	1:A_6:H2'1	       		2.50		5.10	   
1:C_7:H6           	1:C_7:H2'1	       		2.50		4.30	    
1:G_8:H8           	1:C_7:H2'1	       		2.50		4.00	    
1:G_8:H8           	1:C_7:H2'2	       		2.50		4.00	    
1:A_9:H8           	1:G_8:H2'1	       		2.50		4.00	   
1:A_9:H8           	1:G_8:H2'2	       		2.50		4.00	    
1:G_10:H8          	1:A_9:H2'2	       		2.50		4.00	    
1:G_11:H8          	1:G_11:H2'2         		1.80		2.50	   
1:G_10:H8          	1:G_10:H2'1         		2.50		4.00	    
1:G_11:H8          	1:G_10:H2'2         		2.50		4.00	    
1:G_11:H8          	1:G_11:H2'1         		2.50		4.00	   
1:C_12:H6          	1:C_12:H2'1         		2.50		4.00	   
1:C_12:H6          	1:C_12:H2'2         		2.50		4.00	   
1:C_13:H6          	1:C_12:H2'2         		2.50		4.00	    
1:C_13:H6          	1:C_13:H2'2         		1.80		2.50	    
1:C_13:H6          	1:C_13:H2'1         		2.50		4.00	   
1:T_14:H6          	1:C_13:H2'2        		2.50		4.00	   	
1:T_14:H6          	1:C_13:H2'1         		2.50		4.00	   
1:C_15:H6          	1:T_14:H2'2         		2.50		4.00	    
1:C_15:H6          	1:C_15:H2'2         		1.80		2.50	   
1:C_15:H6          	1:C_15:H2'1         		2.50		4.00	    
1:C_15:H6          	1:T_14:H2'1        	 	2.50		4.00	   
1:G_16:H8          	1:C_15:H2'1         		3.80		6.00	    
1:G_16:H8          	1:C_15:H2'2         		4.00		6.00	   
1:G_16:H8          	1:G_16:H2'1         		2.50		4.10	   
1:G_16:H8          	1:G_16:H2'2         		2.50		4.00	    
1:T_17:H6          	1:T_17:H2'1         		3.00		5.00	   
1:T_17:H6          	1:T_17:H2'2         		2.50		5.00	    
1:T_17:H6         	1:T_17:H5M*         		2.50		4.00	    
1:G_18:H8          	1:T_17:H2'2         		3.00		5.00	    
1:G_18:H8          	1:G_18:H2'1         		2.50		4.00	   
1:G_18:H8          	1:G_18:H2'2         		2.00		4.00	   
1:A_19:H8          	1:G_18:H2'2         		2.50		4.00	  
1:A_19:H8          	1:G_18:H2'1         		2.50		4.00	    
1:T_4:H6           	1:T_4:H2'1	       		2.50		4.00	
1:A_6:H8           	1:A_6:H2'1	      		4.00		6.00  
1:C_20:H6          	1:C_20:H2'1         		2.50		4.00	   
1:T_4:H6           	1:G_3:H2'1	       		2.50		4.00	 
1:T_14:H6          	1:T_14:H2'2         		1.80		2.50 
1:C_21:H6         	1:C_21:H2'2        		1.80		2.50	 
1:T_14:H6          	1:T_14:H2'1         		2.50		4.00	 
1:T_4:H6           	1:T_4:H5M*	       		2.50		4.00	 
1:G_3:H8           	1:T_4:H5M*	       		4.00		6.00	 
1:T_14:H6          	1:T_14:H5M*         		2.50		4.00
1:C_13:H6          	1:T_14:H5M*         		4.00		6.00	
1:T_14:H6          	1:C_15:H5	       		4.00		6.00	 
1:C_20:H6          	1:C_21:H5	       		4.00		6.00	 
1:T_4:H6           	1:C_5:H5	       		4.00		6.00	 
1:C_1:H6           	1:C_1:H5	       		1.80		2.50	 
1:A_6:H3'          	1:A_6:H2'2	       		1.80		4.00	 
1:A_6:H1'          	1:A_6:H2'2	       		1.80		4.00	 
1:A_6:H1'          	1:A_6:H2'1	       		1.80		2.50	
1:C_5:H3'          	1:C_5:H2'1	       		2.50		4.00	 
1:C_15:H3'         	1:C_15:H2'1         		2.50		4.00	 
1:G_11:H3'         	1:G_11:H2'1         		2.50		4.00	 
1:G_11:H3'         	1:G_11:H2'2         		1.80		2.50	
1:C_12:H3'         	1:C_12:H2'2         		2.50		4.00	
1:G_22:H3'        	1:G_22:H2'2        		1.80		2.50	 
1:C_15:H1'         	1:C_15:H2'1         		2.00		4.00	 
1:C_5:H1'          	1:C_5:H2'1	       		2.00		4.00	
1:C_5:H1'          	1:C_5:H2'2	       		2.50		4.00
1:C_15:H1'         	1:C_15:H2'2         		2.50		4.00	 
1:C_15:H5          	1:T_14:H2'1         		4.00		6.00	 
1:C_7:H1'          	1:C_7:H2'1	       		2.00		4.00	
1:C_7:H1'          	1:C_7:H2'2	       		2.50		4.00	 
1:C_21:H1'        	1:C_21:H2'2        		2.50		4.00	 
1:C_21:H1'        	1:C_21:H2'1        		1.80		2.50	 
1:C_1:H1'          	1:C_1:H2'1	       		2.00		4.00 
1:C_20:H1'         	1:C_20:H2'1         		1.80		2.50	
1:C_20:H1'         	1:C_20:H2'2         		2.50		4.00	 
1:C_1:H1'          	1:C_1:H2'2	       		2.50		4.00	 
1:A_19:H1'         	1:A_19:H2'2         		2.50		4.00	 
1:G_3:H1'          	1:G_3:H2'2	       		2.50		4.00	 	
1:A_9:H1'          	1:A_9:H2'2	       		2.50		4.00	 	   
1:C_13:H5          	1:C_13:H2'2         		4.00		6.00	   
1:G_10:H1'         	1:G_10:H2'2         		2.50		4.00	  
1:G_10:H1'         	1:G_10:H2'1         		2.00		4.00	 
1:T_4:H1'          	1:T_4:H2'1	       		2.00		4.00	
1:T_14:H1'         	1:T_14:H2'1         		1.80		2.50	 
1:T_14:H1'         	1:T_14:H2'2         		2.50		4.00	 
1:G_18:H1'         	1:G_18:H2'1         		1.80		2.50	 
1:C_13:H1'         	1:C_13:H2'1         		1.80		2.50	 
1:G_11:H1'         	1:G_11:H2'1         		1.80		2.50	 
1:G_11:H1'         	1:G_11:H2'2         		2.50		4.00	 
1:G_22:H1'        	1:G_22:H2'1        		1.80		2.50	 
1:G_22:H1'        	1:G_22:H2'2        		2.50		4.00	 
1:C_12:H1'         	1:C_12:H2'2         		2.50		4.00	 
1:C_13:H5          	1:C_13:H2'1         		4.00		6.00	 
1:C_12:H1'         	1:C_12:H2'1         		2.00		4.00	
1:A_9:H4'          	1:A_9:H2'2	       		2.50		4.00	 
1:A_9:H4'          	1:A_9:H2'1	       		2.50		4.00	  
1:A_6:H4'          	1:A_6:H2'2	       		2.50		4.00 
1:G_3:H1'          	1:T_4:H5M*	       		4.00		6.00	 
1:C_5:H5           	1:T_4:H5M*	       		4.00		6.00	 	 
1:C_13:H1'         	1:T_14:H5M*         		4.00		6.00	 
1:C_13:H5          	1:T_14:H5M*         		4.00		6.00	 
1:G_3:H2'1         	1:T_4:H5M*	       		4.00		6.00	 
1:G_3:H2'2         	1:T_4:H5M*	       		4.00		6.00	 
1:C_13:H2'2        	1:T_14:H5M*         		4.00		4.00	 
1:C_7:H6           	1:C_7:H5	       		1.80		2.50	 
1:C_13:H6          	1:C_12:H5	       		4.00		6.00	 
1:C_5:H6           	1:C_5:H5	       		2.50		4.00	
1:G_2:H1'           	1:G_2:H2'1          		1.80		2.50   
1:G_3:H1'           	1:G_3:H2'1          		1.80		2.50	    
1:G_8:H1'           	1:G_8:H2'1          		1.80		2.50      
1:A_9:H1'           	1:A_9:H2'1          		1.80		2.50      
1:G_16:H1'          	1:G_16:H2'1         		1.80		2.50	     
1:T_17:H1'          	1:T_17:H2'1         		1.80		2.50	         
1:G_18:H1'          	1:G_18:H2'1         		1.80		2.50        
1:A_19:H1'          	1:A_19:H2'1         		1.80		3.50	        
1:G_22:H1'         	1:G_22:H2'1        		1.80		2.50	
1:C_1:H5            	1:C_1:H6            		1.80		2.50	       
1:C_12:H5           	1:C_12:H6           		1.80		2.50	        
1:C_13:H5           	1:C_13:H6           		1.80		2.50	        
1:C_15:H5           	1:C_15:H6           		1.80		2.50	      
1:C_20:H5           	1:C_20:H6           		1.80		2.50        
1:C_21:H5          	1:C_21:H6          		1.80		2.50 
1:C_1:H2'1          	1:C_1:H2'2          		1.80		2.50	       
1:T_4:H2'1          	1:T_4:H2'2          		1.80		2.50	      
1:C_7:H2'1          	1:C_7:H2'2          		1.80		2.50	       
1:A_9:H2'1          	1:A_9:H2'2          		1.80		2.50	       
1:C_15:H2'1         	1:C_15:H2'2         		1.80		2.50	       
1:C_20:H2'1         	1:C_20:H2'2         		1.80		2.50        
1:G_16:H2'1         	1:G_16:H2'2         		1.80		2.50    
1:T_14:H2'1         	1:T_14:H2'2         		1.80		2.50     
1:T_17:H2'1         	1:T_17:H2'2         		1.80		2.50	      
1:C_21:H2'1        	1:C_21:H2'2        		1.80		2.50	      
1:G_22:H2'1        	1:G_22:H2'2        		1.80		2.50
1:C_1:H2'2          	1:C_1:H3'           		1.80		2.50      
1:G_2:H2'2          	1:G_2:H3'           		1.80		2.50    
1:G_3:H2'2          	1:G_3:H3'           		1.80		2.50	       
1:T_4:H2'2          	1:T_4:H3'           		1.80		2.50         
1:C_5:H2'2          	1:C_5:H3'           		1.80		2.50	         
1:C_7:H2'2          	1:C_7:H3'           		1.80		2.50	       
1:G_8:H2'2          	1:G_8:H3'           		1.80		2.50	       
1:A_9:H2'2          	1:A_9:H3'           		1.80		2.50	        
1:G_10:H2'2         	1:G_10:H3'          		1.80		2.50	        
1:C_13:H2'2         	1:C_13:H3'          		1.80		2.50    
1:T_14:H2'2         	1:T_14:H3'          		1.80		3.50	       
1:C_15:H2'2         	1:C_15:H3'          		1.80		2.50	        
1:G_16:H2'2         	1:G_16:H3'          		1.80		2.50	        
1:T_17:H2'2         	1:T_17:H3'          		1.80		2.50	        
1:G_18:H2'2         	1:G_18:H3'          		1.80		2.50	       
1:A_19:H2'2         	1:A_19:H3'          		1.80		2.50	     
1:C_20:H2'2         	1:C_20:H3'          		1.80		2.50	     
1:C_21:H2'2        	1:C_21:H3'         		1.80		2.50     
1:T_4:H5M*          	1:T_4:H6            		1.80		3.50	    
1:T_17:H5M*         	1:T_17:H6           		1.80		3.50	     
1:T_14:H5M*         	1:T_14:H6           		1.80		3.50	    
1:C_13:H6           	1:T_14:H5M*         		4.00		6.00	    
1:G_3:H8            	1:T_4:H5M*          		4.00		6.00	      
1:G_3:H2'1          	1:G_3:H3'           		1.80		3.50	    
1:A_6:H2'1          	1:A_6:H3'           		1.80		3.50	 
1:A_9:H2'1          	1:A_9:H3'           		1.80		3.50	   
1:T_14:H2'1         	1:T_14:H3'          		1.80		3.50	     
1:G_18:H2'1         	1:G_18:H3'          		1.80		3.50	     
1:G_8:H2'1          	1:G_8:H3'           		1.80		3.50	    
1:A_19:H2'1         	1:A_19:H3'          		1.80		3.50	     
1:G_22:H2'1        	1:G_22:H3'         		2.50		3.50	    
1:G_2:H3'           	1:G_2:H4'           		1.80		3.50	         
1:G_3:H3'           	1:G_3:H4'           		1.80		3.50	         
1:T_4:H3'           	1:T_4:H4'           		1.80		3.50	         
1:C_5:H3'           	1:C_5:H4'           		1.80		3.50	        
1:A_6:H3'           	1:A_6:H4'           		1.80		3.50	       
1:C_7:H3'           	1:C_7:H4'           		1.80		3.50	      
1:G_8:H3'           	1:G_8:H4'           		1.80		3.50	      
1:A_9:H3'           	1:A_9:H4'           		1.80		3.50	      
1:G_10:H3'          	1:G_10:H4'          		1.80		3.50	     
1:G_11:H3'          	1:G_11:H4'          		1.80		3.50       
1:T_14:H3'          	1:T_14:H4'          		1.80		3.50	     
1:C_15:H3'          	1:C_15:H4'          		1.80		3.50	       
1:G_16:H3'          	1:G_16:H4'          		1.80		3.50	    
1:A_19:H3'          	1:A_19:H4'          		1.80		3.50	     
1:C_1:H1'           	1:C_1:H2'2          		2.50		3.50	       
1:G_8:H1'           	1:G_8:H2'2          		1.80		3.50	         
1:C_5:H1'           	1:C_5:H2'2          		2.50		3.50	        
1:G_11:H1'          	1:G_11:H2'2         		1.80		3.50       
1:A_19:H3'          	1:A_19:H5'1         		1.80		3.50	        
1:A_19:H4'          	1:A_19:H5'1         		1.80		3.50	         
1:A_9:H4'           	1:A_9:H5'1          		1.80		2.50	        
1:A_9:H3'           	1:A_9:H5'2          		1.80		3.50	         
1:A_9:H4'           	1:A_9:H5'2          		1.80		2.50	       
1:C_1:H4'           	1:C_1:H5'1          		2.50		3.50	      
1:C_5:H3'           	1:C_5:H5'1          		2.50		3.50	        
1:G_10:H3'          	1:G_10:H5'1         		1.80		3.50	    
1:G_10:H3'          	1:G_10:H5'2         		1.80		4.50	     
1:G_2:H3'           	1:G_2:H5'2          		2.50		3.50	    
1:G_2:H4'           	1:G_2:H5'1          		1.80		2.50	    
1:G_16:H3'          	1:G_16:H5'1         		2.50		3.50	       
1:G_8:H4'          	1:G_8:H5'1          		1.80		3.50
	   

  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1          1H5'      CYT   1  10.139  -6.032   0.328
    2   2H5*    C   1          2H5'      CYT   1  10.957  -6.474   1.836
    3    H4*    C   1           H4'      CYT   1  11.377  -4.115   1.243
    4    H3*    C   1           H3'      CYT   1  10.409  -4.976   3.808
    5    H1*    C   1           H1'      CYT   1   9.750  -1.783   1.937
    6   1H4     C   1          1H4       CYT   1   3.068  -1.460   0.857
    7   2H4     C   1          2H4       CYT   1   3.649   0.188   0.885
    8    H5     C   1           H5       CYT   1   4.547  -3.412   1.243
    9    H6     C   1           H6       CYT   1   6.815  -4.095   1.680
   10    H5T    C   1           H5'      CYT   1   8.229  -5.736   1.585
   11   2H2*    C   1          1H2'      CYT   1   9.205  -2.518   4.200
   12   1H2*    C   1          2H2'      CYT   1   8.333  -3.929   3.573
   13   1H5*    G   2          1H5'      GUA   2  11.867  -0.413   3.525
   14   2H5*    G   2          2H5'      GUA   2  12.865  -0.109   4.961
   15    H4*    G   2           H4'      GUA   2  11.465   1.814   4.519
   16    H3*    G   2           H3'      GUA   2  11.321   0.373   7.063
   17    H1*    G   2           H1'      GUA   2   8.898   2.535   5.176
   18    H8     G   2           H8       GUA   2   7.526  -1.123   4.841
   19    H1     G   2           H1       GUA   2   3.054   3.496   4.418
   20   1H2     G   2          1H2       GUA   2   5.656   5.645   5.419
   21   2H2     G   2          2H2       GUA   2   3.962   5.488   5.009
   22   2H2*    G   2          1H2'      GUA   2   8.864   1.621   7.452
   23   1H2*    G   2          2H2'      GUA   2   9.034  -0.035   6.823
   24   1H5*    G   3          1H5'      GUA   3   9.765   4.826   6.665
   25   2H5*    G   3          2H5'      GUA   3  10.436   5.741   8.030
   26    H4*    G   3           H4'      GUA   3   8.207   6.535   7.508
   27    H3*    G   3           H3'      GUA   3   8.908   5.511  10.160
   28    H1*    G   3           H1'      GUA   3   5.660   5.776   8.286
   29    H8     G   3           H8       GUA   3   6.579   1.966   8.412
   30    H1     G   3           H1       GUA   3   0.456   3.274   6.879
   31   1H2     G   3          1H2       GUA   3   1.269   6.560   7.844
   32   2H2     G   3          2H2       GUA   3   0.031   5.465   7.267
   33   2H2*    G   3          1H2'      GUA   3   6.177   5.247  10.610
   34   1H2*    G   3          2H2'      GUA   3   7.222   3.898  10.102
   35   1H5*    T   4          1H5'      THY   4   5.234   8.321   9.403
   36   2H5*    T   4          2H5'      THY   4   5.166   9.570  10.664
   37    H4*    T   4           H4'      THY   4   2.923   8.842  10.049
   38    H3*    T   4           H3'      THY   4   3.935   8.647  12.801
   39   1H2*    T   4          2H2'      THY   4   3.416   6.421  12.993
   40   2H2*    T   4          1H2'      THY   4   1.750   6.953  13.239
   41    H1*    T   4           H1'      THY   4   1.265   6.837  10.869
   42    H3     T   4           H3       THY   4   0.321   2.433   9.969
   43   1H5M    T   4          1H5M      THY   4   4.463   1.603  12.627
   44   2H5M    T   4          2H5M      THY   4   4.801   1.219  10.930
   45   3H5M    T   4          3H5M      THY   4   5.489   2.677  11.653
   46    H6     T   4           H6       THY   4   4.138   4.658  11.889
   47   1H5*    C   5          1H5'      CYT   5  -0.637   9.038  11.776
   48   2H5*    C   5          2H5'      CYT   5  -1.480  10.002  13.006
   49    H4*    C   5           H4'      CYT   5  -2.841   8.067  12.317
   50    H3*    C   5           H3'      CYT   5  -1.781   8.175  15.150
   51    H1*    C   5           H1'      CYT   5  -3.064   5.548  12.645
   52   1H4     C   5          1H4       CYT   5   1.778   0.963  13.471
   53   2H4     C   5          2H4       CYT   5   0.376   0.139  12.820
   54    H5     C   5           H5       CYT   5   1.682   3.340  14.246
   55    H6     C   5           H6       CYT   5   0.320   5.335  14.226
   56   2H2*    C   5          1H2'      CYT   5  -3.627   5.915  14.862
   57   1H2*    C   5          2H2'      CYT   5  -1.934   5.943  15.423
   58   1H5*   +A   6          1H5'      ABP   6  -6.363   7.560  13.999
   59   2H5*   +A   6          2H5'      ABP   6  -7.375   8.271  15.271
   60    H4*   +A   6           H4'      ABP   6  -8.350   6.197  14.354
   61    H3*   +A   6           H3'      ABP   6  -8.135   6.773  17.088
   62    H1*   +A   6           H1'      ABP   6  -7.597   3.412  15.524
   63    H8    +A   6           H8       ABP   6  -6.054   1.536  14.637
   64   1H6    +A   6          H6        ABP   6  -1.516   0.848  15.953
   65    H2    +A   6           H2       ABP   6  -2.488   5.426  18.345
   66   1H2*   +A   6          1H2'      ABP   6  -7.527   4.160  17.797
   67   2H2*   +A   6          2H2'      ABP   6  -6.291   5.377  17.462
   68   1H5*    C   7          1H5'      CYT   7  -9.726   2.453  16.987
   69   2H5*    C   7          2H5'      CYT   7 -11.181   2.368  17.998
   70    H4*    C   7           H4'      CYT   7  -9.732   0.540  18.550
   71    H3*    C   7           H3'      CYT   7 -10.091   2.667  20.654
   72    H1*    C   7           H1'      CYT   7  -7.788  -0.196  19.752
   73   1H4     C   7          1H4       CYT   7  -1.605   2.235  20.883
   74   2H4     C   7          2H4       CYT   7  -1.578   0.540  21.319
   75    H5     C   7           H5       CYT   7  -3.698   3.404  20.185
   76    H6     C   7           H6       CYT   7  -6.044   3.097  19.708
   77   2H2*    C   7          1H2'      CYT   7  -8.457   0.654  21.906
   78   1H2*    C   7          2H2'      CYT   7  -8.003   2.310  21.471
   79   1H5*    G   8          1H5'      GUA   8 -10.187  -1.878  21.593
   80   2H5*    G   8          2H5'      GUA   8 -11.304  -2.268  22.917
   81    H4*    G   8           H4'      GUA   8  -9.186  -3.501  23.091
   82    H3*    G   8           H3'      GUA   8 -10.053  -1.645  25.271
   83    H1*    G   8           H1'      GUA   8  -6.853  -3.291  24.069
   84    H8     G   8           H8       GUA   8  -6.543   0.631  23.998
   85    H1     G   8           H1       GUA   8  -0.946  -2.578  24.073
   86   1H2     G   8          1H2       GUA   8  -2.987  -5.440  24.286
   87   2H2     G   8          2H2       GUA   8  -1.359  -4.802  24.225
   88   2H2*    G   8          1H2'      GUA   8  -7.516  -2.514  26.239
   89   1H2*    G   8          2H2'      GUA   8  -7.924  -0.904  25.620
   90   1H5*    A   9          1H5'      ADE   9  -7.937  -5.774  25.754
   91   2H5*    A   9          2H5'      ADE   9  -8.519  -6.642  27.189
   92    H4*    A   9           H4'      ADE   9  -6.127  -6.997  26.853
   93    H3*    A   9           H3'      ADE   9  -7.190  -5.834  29.343
   94    H1*    A   9           H1'      ADE   9  -3.853  -5.776  27.584
   95    H8     A   9           H8       ADE   9  -5.344  -2.143  27.470
   96   1H6     A   9          1H6       ADE   9   0.515  -0.270  26.724
   97   2H6     A   9          2H6       ADE   9  -1.157   0.234  26.813
   98    H2     A   9           H2       ADE   9   0.562  -4.731  27.229
   99   2H2*    A   9          1H2'      ADE   9  -4.516  -5.181  29.854
  100   1H2*    A   9          2H2'      ADE   9  -5.737  -4.045  29.236
  101   1H5*    G  10          1H5'      GUA  10  -3.148  -8.225  29.098
  102   2H5*    G  10          2H5'      GUA  10  -3.017  -9.305  30.500
  103    H4*    G  10           H4'      GUA  10  -0.841  -8.396  29.896
  104    H3*    G  10           H3'      GUA  10  -2.009  -7.962  32.576
  105    H1*    G  10           H1'      GUA  10   0.606  -6.258  30.462
  106    H8     G  10           H8       GUA  10  -2.439  -3.805  30.707
  107    H1     G  10           H1       GUA  10   3.258  -0.976  29.651
  108   1H2     G  10          1H2       GUA  10   4.578  -4.196  30.177
  109   2H2     G  10          2H2       GUA  10   4.912  -2.511  29.840
  110   2H2*    G  10          1H2'      GUA  10   0.074  -6.108  32.859
  111   1H2*    G  10          2H2'      GUA  10  -1.607  -5.686  32.479
  112   1H5*    G  11          1H5'      GUA  11   2.635  -8.042  31.788
  113   2H5*    G  11          2H5'      GUA  11   3.438  -8.940  33.092
  114    H4*    G  11           H4'      GUA  11   4.793  -7.034  32.423
  115    H3*    G  11           H3'      GUA  11   3.967  -7.447  35.171
  116    H1*    G  11           H1'      GUA  11   4.751  -4.324  33.279
  117    H8     G  11           H8       GUA  11   0.850  -4.278  33.763
  118    H1     G  11           H1       GUA  11   3.526   1.444  32.457
  119   1H2     G  11          1H2       GUA  11   6.572  -0.294  32.740
  120   2H2     G  11          2H2       GUA  11   5.783   1.245  32.473
  121    H3T    G  11           HO3      GUA  11   5.967  -6.402  35.545
  122   2H2*    G  11          1H2'      GUA  11   4.269  -4.757  35.631
  123   1H2*    G  11          2H2'      GUA  11   2.680  -5.457  35.207
  124   1H5*    C   1          1H5'      CYT   1   7.517   9.634  32.488
  125   2H5*    C   1          2H5'      CYT   1   8.530   9.829  31.048
  126    H4*    C   1           H4'      CYT   1   9.190   7.847  32.354
  127    H3*    C   1           H3'      CYT   1   8.711   7.810  29.556
  128    H1*    C   1           H1'      CYT   1   7.967   5.088  32.048
  129   1H4     C   1          1H4       CYT   1   1.251   4.176  32.097
  130   2H4     C   1          2H4       CYT   1   1.974   2.631  32.483
  131    H5     C   1           H5       CYT   1   2.603   6.194  31.578
  132    H6     C   1           H6       CYT   1   4.844   7.046  31.356
  133    H5T    C   1           H5'      CYT   1   6.838   8.875  29.838
  134   2H2*    C   1          1H2'      CYT   1   7.787   5.215  29.623
  135   1H2*    C   1          2H2'      CYT   1   6.691   6.607  29.723
  136   1H5*    C   2          1H5'      CYT   2  10.310   3.646  31.207
  137   2H5*    C   2          2H5'      CYT   2  11.555   3.040  30.094
  138    H4*    C   2           H4'      CYT   2   9.999   1.261  30.747
  139    H3*    C   2           H3'      CYT   2  10.289   2.069  27.893
  140    H1*    C   2           H1'      CYT   2   7.704   0.298  30.029
  141   1H4     C   2          1H4       CYT   2   1.906   3.556  28.917
  142   2H4     C   2          2H4       CYT   2   1.505   1.887  29.261
  143    H5     C   2           H5       CYT   2   4.266   4.343  28.710
  144    H6     C   2           H6       CYT   2   6.573   3.663  28.863
  145   2H2*    C   2          1H2'      CYT   2   8.167   0.188  27.675
  146   1H2*    C   2          2H2'      CYT   2   8.043   1.949  27.498
  147   1H5*    T   3          1H5'      THY   3   9.417  -2.340  29.169
  148   2H5*    T   3          2H5'      THY   3  10.322  -3.480  28.152
  149    H4*    T   3           H4'      THY   3   8.038  -4.274  28.572
  150    H3*    T   3           H3'      THY   3   8.994  -3.717  25.803
  151   1H2*    T   3          2H2'      THY   3   7.025  -2.773  25.168
  152   2H2*    T   3          1H2'      THY   3   6.268  -4.371  25.295
  153    H1*    T   3           H1'      THY   3   5.653  -4.003  27.575
  154    H3     T   3           H3       THY   3   1.802  -1.632  26.769
  155   1H5M    T   3          1H5M      THY   3   5.981   1.781  26.205
  156   2H5M    T   3          2H5M      THY   3   5.052   1.605  24.702
  157   3H5M    T   3          3H5M      THY   3   4.303   2.333  26.135
  158    H6     T   3           H6       THY   3   6.484  -0.594  26.291
  159   1H5*    C   4          1H5'      CYT   4   6.082  -7.273  26.866
  160   2H5*    C   4          2H5'      CYT   4   6.531  -8.695  25.901
  161    H4*    C   4           H4'      CYT   4   4.107  -8.523  26.090
  162    H3*    C   4           H3'      CYT   4   5.479  -8.590  23.520
  163    H1*    C   4           H1'      CYT   4   2.207  -7.199  24.628
  164   1H4     C   4          1H4       CYT   4   2.064  -0.524  23.568
  165   2H4     C   4          2H4       CYT   4   0.408  -1.057  23.755
  166    H5     C   4           H5       CYT   4   3.989  -2.116  23.543
  167    H6     C   4           H6       CYT   4   4.615  -4.416  23.814
  168   2H2*    C   4          1H2'      CYT   4   3.162  -7.538  22.412
  169   1H2*    C   4          2H2'      CYT   4   4.585  -6.563  22.827
  170   1H5*    G   5          1H5'      GUA   5   0.801  -9.770  23.202
  171   2H5*    G   5          2H5'      GUA   5   0.689 -11.023  21.948
  172    H4*    G   5           H4'      GUA   5  -0.974  -9.342  21.507
  173    H3*    G   5           H3'      GUA   5   1.177  -9.790  19.550
  174    H1*    G   5           H1'      GUA   5  -1.171  -7.044  20.389
  175    H8     G   5           H8       GUA   5   2.416  -5.419  20.496
  176    H1     G   5           H1       GUA   5  -2.529  -1.331  21.065
  177   1H2     G   5          1H2       GUA   5  -4.500  -4.248  21.025
  178   2H2     G   5          2H2       GUA   5  -4.470  -2.500  21.103
  179   2H2*    G   5          1H2'      GUA   5   0.348  -7.386  18.445
  180   1H2*    G   5          2H2'      GUA   5   1.733  -7.529  19.539
  181   1H5*    T   6          1H5'      THY   6  -2.328 -10.079  15.049
  182   2H5*    T   6          2H5'      THY   6  -1.160  -8.755  14.855
  183    H4*    T   6           H4'      THY   6  -4.124  -8.414  15.507
  184    H3*    T   6           H3'      THY   6  -2.732  -8.671  12.896
  185   1H2*    T   6          2H2'      THY   6  -2.505  -6.412  12.638
  186   2H2*    T   6          1H2'      THY   6  -4.251  -6.333  12.355
  187    H1*    T   6           H1'      THY   6  -4.721  -6.054  14.706
  188    H3     T   6           H3       THY   6  -4.342  -1.476  14.794
  189   1H5M    T   6          1H5M      THY   6   0.361  -1.716  14.793
  190   2H5M    T   6          2H5M      THY   6   0.681  -3.452  14.888
  191   3H5M    T   6          3H5M      THY   6   0.383  -2.691  13.316
  192    H6     T   6           H6       THY   6  -1.140  -5.050  14.295
  193   1H5*    G   7          1H5'      GUA   7  -7.163  -7.219  13.025
  194   2H5*    G   7          2H5'      GUA   7  -8.110  -7.837  11.658
  195    H4*    G   7           H4'      GUA   7  -8.535  -5.458  12.065
  196    H3*    G   7           H3'      GUA   7  -7.868  -6.492   9.486
  197    H1*    G   7           H1'      GUA   7  -6.982  -3.149  10.950
  198    H8     G   7           H8       GUA   7  -3.665  -5.272  10.800
  199    H1     G   7           H1       GUA   7  -2.836   0.954  12.220
  200   1H2     G   7          1H2       GUA   7  -6.328   1.176  11.835
  201   2H2     G   7          2H2       GUA   7  -4.835   2.020  12.186
  202   2H2*    G   7          1H2'      GUA   7  -6.615  -4.151   8.763
  203   1H2*    G   7          2H2'      GUA   7  -5.719  -5.506   9.471
  204   1H5*    A   8          1H5'      ADE   8  -9.176  -1.969  10.062
  205   2H5*    A   8          2H5'      ADE   8 -10.314  -1.520   8.777
  206    H4*    A   8           H4'      ADE   8  -8.866   0.346   9.368
  207    H3*    A   8           H3'      ADE   8  -8.969  -0.715   6.606
  208    H1*    A   8           H1'      ADE   8  -6.530   1.321   8.634
  209    H8     A   8           H8       ADE   8  -4.830  -2.105   7.677
  210   1H6     A   8          1H6       ADE   8   0.433   0.528   9.591
  211   2H6     A   8          2H6       ADE   8  -0.301  -0.922   8.944
  212    H2     A   8           H2       ADE   8  -2.821   3.602   9.922
  213   2H2*    A   8          1H2'      ADE   8  -6.730   0.929   6.234
  214   1H2*    A   8          2H2'      ADE   8  -6.666  -0.829   6.476
  215   1H5*    C   9          1H5'      CYT   9  -7.994   3.627   7.848
  216   2H5*    C   9          2H5'      CYT   9  -8.635   4.850   6.733
  217    H4*    C   9           H4'      CYT   9  -6.396   5.426   7.595
  218    H3*    C   9           H3'      CYT   9  -6.991   5.234   4.708
  219    H1*    C   9           H1'      CYT   9  -3.888   4.981   6.833
  220   1H4     C   9          1H4       CYT   9  -1.084  -1.020   5.478
  221   2H4     C   9          2H4       CYT   9   0.170   0.005   6.142
  222    H5     C   9           H5       CYT   9  -3.383  -0.176   5.006
  223    H6     C   9           H6       CYT   9  -4.850   1.722   5.235
  224   2H2*    C   9          1H2'      CYT   9  -4.195   5.373   4.460
  225   1H2*    C   9          2H2'      CYT   9  -5.167   3.901   4.292
  226   1H5*    C  10          1H5'      CYT  10  -3.697   7.952   6.580
  227   2H5*    C  10          2H5'      CYT  10  -3.628   9.533   5.776
  228    H4*    C  10           H4'      CYT  10  -1.395   8.731   6.394
  229    H3*    C  10           H3'      CYT  10  -2.111   9.477   3.656
  230    H1*    C  10           H1'      CYT  10   0.465   7.171   5.112
  231   1H4     C  10          1H4       CYT  10  -0.675   0.946   2.732
  232   2H4     C  10          2H4       CYT  10   0.993   1.011   3.261
  233    H5     C  10           H5       CYT  10  -2.152   2.959   2.739
  234    H6     C  10           H6       CYT  10  -2.289   5.277   3.391
  235   2H2*    C  10          1H2'      CYT  10   0.173   8.071   2.877
  236   1H2*    C  10          2H2'      CYT  10  -1.480   7.427   2.779
  237   1H5*    G  11          1H5'      GUA  11   2.374   9.533   5.274
  238   2H5*    G  11          2H5'      GUA  11   3.149  11.006   4.657
  239    H4*    G  11           H4'      GUA  11   4.759   9.193   4.734
  240    H3*    G  11           H3'      GUA  11   4.245  10.687   2.319
  241    H1*    G  11           H1'      GUA  11   5.330   7.145   2.782
  242    H8     G  11           H8       GUA  11   1.606   6.943   1.578
  243    H1     G  11           H1       GUA  11   4.956   1.451   1.120
  244   1H2     G  11          1H2       GUA  11   7.680   3.421   2.144
  245   2H2     G  11          2H2       GUA  11   7.117   1.834   1.669
  246    H3T    G  11           HO3      GUA  11   6.250  10.488   3.426
  247   2H2*    G  11          1H2'      GUA  11   5.032   8.547   0.803
  248   1H2*    G  11          2H2'      GUA  11   3.310   8.808   1.204
  249   2H10  BPA  12          H4        ABP   6  -0.847   1.376  18.685
  250    H9   BPA  12           H3       ABP   6   1.266   1.679  16.526
  251    H8   BPA  12           H2       ABP   6   1.715   0.897  19.433
  252    H7   BPA  12           H1       ABP   6   2.499  -0.448  16.809
  253    H6   BPA  12           H1       ABP   6   1.619  -3.156  17.621
  254    H5   BPA  12           H10      ABP   6   0.410  -5.239  17.523
  255    H4   BPA  12           H9       ABP   6  -1.711  -6.494  17.627
  256    H3   BPA  12           H8       ABP   6  -4.185  -6.517  17.772
  257    H2   BPA  12           H7       ABP   6  -6.330  -5.299  17.933
  258    H1   BPA  12           H6       ABP   6  -6.339  -2.825  18.013
  259    H12  BPA  12           H5       ABP   6  -5.111  -0.684  17.996
  260    H11  BPA  12           H4       ABP   6  -3.044   0.541  18.025
  261    HO9  BPA  12           H42      ABP   6   0.668   3.082  18.916
  262    HO8  BPA  12           H22      ABP   6   3.518   1.579  17.343
  263    HO7  BPA  12           H12      ABP   6   2.574  -1.314  19.508