data_17859
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Solution Structure of a DNA duplex Containing an Unnatural, Hydrophobic Base Pair
;
_BMRB_accession_number 17859
_BMRB_flat_file_name bmr17859.str
_Entry_type original
_Submission_date 2011-08-12
_Accession_date 2011-08-12
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details .
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Malyshev Denis A. .
2 Pfaff Danielle A. .
3 Ippoliti Shannon L. .
4 Hwang Gil T. .
5 Dwyer Tammy J. .
6 Romesberg Floyd E. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 2
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 155
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2012-06-13 original author .
stop_
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Solution Structure, Mechanism of Replication, and Optimization of an Unnatural Base Pair'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 20859962
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Malyshev Denis A. .
2 Pfaff Danielle A. .
3 Ippoliti Shannon L. .
4 Hwang Gil T. .
5 Dwyer Tammy J. .
6 Romesberg Floyd E. .
stop_
_Journal_abbreviation 'Chem. Eur. J.'
_Journal_volume 16
_Journal_issue 42
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 12650
_Page_last 12659
_Year 2010
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'DNA duplex Containing an Unnatural, Hydrophobic Base Pair'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
(DC)(DG)(DT)(DT)(DT)(DC)(LHO)(DT)(DT)(DC)(DT)(DC) $DNA1
(DG)(DA)(DG)(DA)(DA)(MM7)(DG)(DA)(DA)(DA)(DC)(DG) $DNA2
stop_
_System_molecular_weight .
_System_physical_state native
_System_oligomer_state ?
_System_paramagnetic no
_System_thiol_state .
_Database_query_date .
_Details .
save_
########################
# Monomeric polymers #
########################
save_DNA1
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class DNA
_Name_common DNA1
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count .
_Mol_residue_sequence CGTTTCXTTCTC
loop_
_Residue_seq_code
_Residue_label
1 DC 2 DG 3 DT 4 DT 5 DT
6 DC 7 LHO 8 DT 9 DT 10 DC
11 DT 12 DC
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
save_DNA2
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class DNA
_Name_common DNA2
_Molecular_mass .
_Mol_thiol_state 'not present'
_Details .
_Residue_count .
_Mol_residue_sequence GAGAAXGAAACG
loop_
_Residue_seq_code
_Residue_author_seq_code
_Residue_label
1 13 DG 2 14 DA 3 15 DG 4 16 DA 5 17 DA
6 18 MM7 7 19 DG 8 20 DA 9 21 DA 10 22 DA
11 23 DC 12 24 DG
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
######################
# Polymer residues #
######################
save_chem_comp_LHO
_Saveframe_category polymer_residue
_Mol_type 'DNA LINKING'
_Name_common 2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione
_BMRB_code LHO
_PDB_code LHO
_Standard_residue_derivative .
_Molecular_mass 371.345
_Mol_paramagnetic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C1 C1 C . 0 . ?
C1' C1' C . 0 . ?
C10 C10 C . 0 . ?
C2 C2 C . 0 . ?
C2' C2' C . 0 . ?
C3 C3 C . 0 . ?
C3' C3' C . 0 . ?
C4 C4 C . 0 . ?
C4' C4' C . 0 . ?
C5 C5 C . 0 . ?
C5' C5' C . 0 . ?
C6 C6 C . 0 . ?
C7 C7 C . 0 . ?
C8 C8 C . 0 . ?
C9 C9 C . 0 . ?
H1 H1 H . 0 . ?
H1' H1' H . 0 . ?
H110 H110 H . 0 . ?
H12' H12' H . 0 . ?
H15' H15' H . 0 . ?
H2 H2 H . 0 . ?
H210 H210 H . 0 . ?
H22' H22' H . 0 . ?
H25' H25' H . 0 . ?
H3' H3' H . 0 . ?
H310 H310 H . 0 . ?
H4' H4' H . 0 . ?
H6 H6 H . 0 . ?
H8 H8 H . 0 . ?
H9 H9 H . 0 . ?
HO3' HO3' H . 0 . ?
HOP2 HOP2 H . 0 . ?
HOP3 HOP3 H . 0 . ?
N1 N1 N . 0 . ?
O3' O3' O . 0 . ?
O4' O4' O . 0 . ?
O5' O5' O . 0 . ?
OP1 OP1 O . 0 . ?
OP2 OP2 O . 0 . ?
OP3 OP3 O . 0 . ?
P P P . 0 . ?
S1 S1 S . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING P OP3 ? ?
DOUB C1 C2 ? ?
SING N1 C1 ? ?
SING N1 C5 ? ?
DOUB S1 C5 ? ?
SING C2 H2 ? ?
SING C2 C3 ? ?
SING C3 C6 ? ?
DOUB C4 C3 ? ?
SING C4 C9 ? ?
SING C5 C4 ? ?
SING C6 H6 ? ?
DOUB C6 C7 ? ?
SING C7 C10 ? ?
SING C8 C7 ? ?
SING C8 H8 ? ?
DOUB C9 C8 ? ?
SING C1' N1 ? ?
SING C1' C2' ? ?
SING C10 H110 ? ?
SING OP2 P ? ?
SING OP2 HOP2 ? ?
SING C2' H22' ? ?
SING C2' H12' ? ?
SING OP3 HOP3 ? ?
SING C3' C2' ? ?
SING C3' H3' ? ?
SING O3' C3' ? ?
SING O3' HO3' ? ?
SING C4' C3' ? ?
SING C4' O4' ? ?
SING C4' C5' ? ?
SING O4' C1' ? ?
SING C5' O5' ? ?
SING O5' P ? ?
SING H1 C1 ? ?
SING H9 C9 ? ?
SING H1' C1' ? ?
SING H210 C10 ? ?
SING H310 C10 ? ?
SING H4' C4' ? ?
SING H15' C5' ? ?
SING H25' C5' ? ?
DOUB P OP1 ? ?
stop_
save_
save_chem_comp_MM7
_Saveframe_category polymer_residue
_Mol_type 'DNA LINKING'
_Name_common (1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol
_BMRB_code MM7
_PDB_code MM7
_Standard_residue_derivative .
_Molecular_mass 318.260
_Mol_paramagnetic .
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
C1 C1 C . 0 . ?
C1' C1' C . 0 . ?
C2 C2 C . 0 . ?
C2' C2' C . 0 . ?
C3 C3 C . 0 . ?
C3' C3' C . 0 . ?
C4 C4 C . 0 . ?
C4' C4' C . 0 . ?
C5 C5 C . 0 . ?
C5' C5' C . 0 . ?
C6 C6 C . 0 . ?
C7 C7 C . 0 . ?
C8 C8 C . 0 . ?
H1' H1' H . 0 . ?
H12' H12' H . 0 . ?
H15' H15' H . 0 . ?
H17 H17 H . 0 . ?
H18 H18 H . 0 . ?
H2 H2 H . 0 . ?
H22' H22' H . 0 . ?
H25' H25' H . 0 . ?
H27 H27 H . 0 . ?
H28 H28 H . 0 . ?
H3 H3 H . 0 . ?
H3' H3' H . 0 . ?
H37 H37 H . 0 . ?
H38 H38 H . 0 . ?
H4' H4' H . 0 . ?
H5 H5 H . 0 . ?
HO3' HO3' H . 0 . ?
HOP2 HOP2 H . 0 . ?
HOP3 HOP3 H . 0 . ?
O1 O1 O . 0 . ?
O3' O3' O . 0 . ?
O4' O4' O . 0 . ?
O5' O5' O . 0 . ?
OP1 OP1 O . 0 . ?
OP2 OP2 O . 0 . ?
OP3 OP3 O . 0 . ?
P P P . 0 . ?
stop_
loop_
_Bond_order
_Bond_atom_one_atom_name
_Bond_atom_two_atom_name
_PDB_bond_atom_one_atom_name
_PDB_bond_atom_two_atom_name
SING C1 C2 ? ?
SING O1 C8 ? ?
SING O1 C6 ? ?
DOUB C2 C3 ? ?
SING C2 H2 ? ?
SING C3 H3 ? ?
SING C4 C3 ? ?
DOUB C5 C4 ? ?
DOUB C6 C1 ? ?
SING C6 C5 ? ?
SING C7 C4 ? ?
SING C7 H17 ? ?
SING C7 H37 ? ?
SING C8 H38 ? ?
SING C8 H28 ? ?
SING C1' C1 ? ?
SING C1' O4' ? ?
SING OP2 P ? ?
SING OP2 HOP2 ? ?
SING C2' C1' ? ?
SING C2' H12' ? ?
SING C2' C3' ? ?
SING OP3 P ? ?
SING OP3 HOP3 ? ?
SING C3' C4' ? ?
SING O3' C3' ? ?
SING O3' HO3' ? ?
SING C4' H4' ? ?
SING C4' O4' ? ?
SING C4' C5' ? ?
SING C5' H15' ? ?
SING O5' P ? ?
SING O5' C5' ? ?
SING H5 C5 ? ?
SING H27 C7 ? ?
SING H18 C8 ? ?
SING H1' C1' ? ?
SING H22' C2' ? ?
SING H3' C3' ? ?
SING H25' C5' ? ?
DOUB P OP1 ? ?
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$DNA1 Human 9606 Eukaryota Metazoa Homo sapiens
$DNA2 Human 9606 Eukaryota Metazoa Homo sapiens
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Saveframe_category experimental_source
loop_
_Mol_label
_Production_method
_Host_organism_name_common
_Genus
_Species
_Strain
_Vector_name
$DNA1 'chemical synthesis' . . . . .
$DNA2 'chemical synthesis' . . . . .
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Saveframe_category sample
_Sample_type solution
_Details .
loop_
_Mol_label
_Concentration_value
_Concentration_value_units
_Isotopic_labeling
$DNA1 1 mM 'natural abundance'
$DNA2 1 mM 'natural abundance'
'sodium phosphate' 10 mM 'natural abundance'
'sodium chloride' 100 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_AMBER
_Saveframe_category software
_Name AMBER
_Version 11
loop_
_Vendor
_Address
_Electronic_address
'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Varian
_Model INOVA
_Field_strength 500
_Details .
save_
#############################
# NMR applied experiments #
#############################
save_2D_1H-1H_NOESY_1
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H NOESY'
_Sample_label $sample_1
save_
save_2D_DQF-COSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D DQF-COSY'
_Sample_label $sample_1
save_
save_NMR_spectrometer_expt
_Saveframe_category NMR_applied_experiment
_Experiment_name .
_BMRB_pulse_sequence_accession_number .
_Details .
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Saveframe_category sample_conditions
_Details .
loop_
_Variable_type
_Variable_value
_Variable_value_error
_Variable_value_units
temperature 298 0.05 K
pH 7.0 0.05 pH
pressure 1 . atm
'ionic strength' 0.1 0.01 M
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference_1
_Saveframe_category chemical_shift_reference
_Details .
loop_
_Mol_common_name
_Atom_type
_Atom_isotope_number
_Atom_group
_Chem_shift_units
_Chem_shift_value
_Reference_method
_Reference_type
_External_reference_sample_geometry
_External_reference_location
_External_reference_axis
_Indirect_shift_ratio
water H 1 protons ppm 4.75 internal direct . . . 1.0
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_assigned_chem_shift_list_1_1
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name (DC)(DG)(DT)(DT)(DT)(DC)(LHO)(DT)(DT)(DC)(DT)(DC)
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 1 1 DC H1' H 5.75 0.03 1
2 1 1 DC H2' H 2.03 0.03 1
3 1 1 DC H2'' H 2.44 0.03 1
4 1 1 DC H3' H 4.7 0.03 1
5 1 1 DC H4' H 4.06 0.03 1
6 1 1 DC H5 H 5.73 0.03 1
7 1 1 DC H6 H 7.64 0.03 1
8 2 2 DG H1' H 6.06 0.03 1
9 2 2 DG H2' H 2.71 0.03 1
10 2 2 DG H2'' H 2.85 0.03 1
11 2 2 DG H3' H 4.99 0.03 1
12 2 2 DG H8 H 7.98 0.03 1
13 3 3 DT H1' H 6.11 0.03 1
14 3 3 DT H2' H 2.18 0.03 1
15 3 3 DT H2'' H 2.61 0.03 1
16 3 3 DT H3' H 4.9 0.03 1
17 3 3 DT H6 H 7.32 0.03 1
18 3 3 DT H71 H 1.42 0.03 1
19 3 3 DT H72 H 1.42 0.03 1
20 3 3 DT H73 H 1.42 0.03 1
21 4 4 DT H1' H 6.13 0.03 1
22 4 4 DT H3' H 4.89 0.03 1
23 4 4 DT H6 H 7.46 0.03 1
24 4 4 DT H71 H 1.64 0.03 1
25 4 4 DT H72 H 1.64 0.03 1
26 4 4 DT H73 H 1.64 0.03 1
27 5 5 DT H1' H 5.97 0.03 1
28 5 5 DT H2' H 2.06 0.03 1
29 5 5 DT H2'' H 2.4 0.03 1
30 5 5 DT H3' H 4.88 0.03 1
31 5 5 DT H6 H 7.37 0.03 1
32 5 5 DT H71 H 1.65 0.03 1
33 5 5 DT H72 H 1.65 0.03 1
34 5 5 DT H73 H 1.65 0.03 1
35 6 6 DC H1' H 5.77 0.03 1
36 6 6 DC H2' H 2.32 0.03 1
37 6 6 DC H2'' H 2.51 0.03 1
38 6 6 DC H5 H 5.6 0.03 1
39 6 6 DC H6 H 7.5 0.03 1
40 7 7 LHO H1 H 7.17 0.03 1
41 7 7 LHO H1' H 6 0.03 1
42 7 7 LHO H101 H 1.22 0.03 1
43 7 7 LHO H102 H 1.22 0.03 1
44 7 7 LHO H103 H 1.22 0.03 1
45 7 7 LHO H12' H 2.52 0.03 1
46 7 7 LHO H2 H 6.39 0.03 1
47 7 7 LHO H22' H 2.18 0.03 1
48 7 7 LHO H310 H 6.25 0.03 1
49 7 7 LHO H8 H 7.41 0.03 1
50 7 7 LHO H9 H 5.2 0.03 1
51 8 8 DT H1' H 5.98 0.03 1
52 8 8 DT H2' H 2.26 0.03 1
53 8 8 DT H2'' H 2.51 0.03 1
54 8 8 DT H6 H 7.63 0.03 1
55 8 8 DT H71 H 1.66 0.03 1
56 8 8 DT H72 H 1.66 0.03 1
57 8 8 DT H73 H 1.66 0.03 1
58 9 9 DT H1' H 5.71 0.03 1
59 9 9 DT H2' H 2.27 0.03 1
60 9 9 DT H2'' H 2.52 0.03 1
61 9 9 DT H6 H 7.44 0.03 1
62 9 9 DT H71 H 1.62 0.03 1
63 9 9 DT H72 H 1.62 0.03 1
64 9 9 DT H73 H 1.62 0.03 1
65 10 10 DC H1' H 5.99 0.03 1
66 10 10 DC H2' H 2.52 0.03 1
67 10 10 DC H2'' H 2.79 0.03 1
68 10 10 DC H5 H 5.87 0.03 1
69 10 10 DC H6 H 7.64 0.03 1
70 11 11 DT H1' H 6.12 0.03 1
71 11 11 DT H2' H 2.19 0.03 1
72 11 11 DT H2'' H 2.52 0.03 1
73 11 11 DT H6 H 7.49 0.03 1
74 11 11 DT H71 H 1.72 0.03 1
75 11 11 DT H72 H 1.72 0.03 1
76 11 11 DT H73 H 1.72 0.03 1
77 12 12 DC H1' H 6.25 0.03 1
78 12 12 DC H2' H 2.28 0.03 1
79 12 12 DC H2'' H 2.28 0.03 1
80 12 12 DC H3' H 4.57 0.03 1
81 12 12 DC H4' H 4.01 0.03 1
82 12 12 DC H5 H 5.74 0.03 1
83 12 12 DC H6 H 7.62 0.03 1
stop_
save_
save_assigned_chem_shift_list_1_2
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D DQF-COSY'
stop_
loop_
_Sample_label
$sample_1
stop_
_Sample_conditions_label $sample_conditions_1
_Chem_shift_reference_set_label $chemical_shift_reference_1
_Mol_system_component_name (DG)(DA)(DG)(DA)(DA)(MM7)(DG)(DA)(DA)(DA)(DC)(DG)
_Text_data_format .
_Text_data .
loop_
_Atom_shift_assign_ID
_Residue_author_seq_code
_Residue_seq_code
_Residue_label
_Atom_name
_Atom_type
_Chem_shift_value
_Chem_shift_value_error
_Chem_shift_ambiguity_code
1 13 1 DG H1' H 5.55 0.03 1
2 13 1 DG H2' H 2.46 0.03 1
3 13 1 DG H2'' H 2.65 0.03 1
4 13 1 DG H3' H 4.82 0.03 1
5 13 1 DG H4' H 4.16 0.03 1
6 13 1 DG H8 H 7.85 0.03 1
7 14 2 DA H1' H 5.95 0.03 1
8 14 2 DA H2' H 2.73 0.03 1
9 14 2 DA H2'' H 2.86 0.03 1
10 14 2 DA H3' H 5.06 0.03 1
11 14 2 DA H4' H 4.39 0.03 1
12 14 2 DA H8 H 8.17 0.03 1
13 15 3 DG H1' H 5.4 0.03 1
14 15 3 DG H2' H 2.53 0.03 1
15 15 3 DG H2'' H 2.64 0.03 1
16 15 3 DG H3' H 5.01 0.03 1
17 15 3 DG H4' H 4.34 0.03 1
18 15 3 DG H8 H 7.7 0.03 1
19 16 4 DA H1' H 5.97 0.03 1
20 16 4 DA H2' H 2.59 0.03 1
21 16 4 DA H2'' H 2.79 0.03 1
22 16 4 DA H8 H 8.05 0.03 1
23 17 5 DA H1' H 6.09 0.03 1
24 17 5 DA H2' H 2.59 0.03 1
25 17 5 DA H2'' H 2.79 0.03 1
26 17 5 DA H8 H 8.18 0.03 1
27 18 6 MM7 H1' H 5.05 0.03 1
28 18 6 MM7 H12' H 2.32 0.03 1
29 18 6 MM7 H17 H 6.48 0.03 1
30 18 6 MM7 H22' H 2.6 0.03 1
31 18 6 MM7 H27 H 7.72 0.03 1
32 18 6 MM7 H3 H 5.17 0.03 1
33 18 6 MM7 H3' H 4.85 0.03 1
34 18 6 MM7 H4' H 4.17 0.03 1
35 18 6 MM7 H71 H 0.86 0.03 1
36 18 6 MM7 H72 H 0.86 0.03 1
37 18 6 MM7 H73 H 0.86 0.03 1
38 18 6 MM7 H81 H 3.44 0.03 1
39 18 6 MM7 H82 H 3.44 0.03 1
40 18 6 MM7 H83 H 3.44 0.03 1
41 19 7 DG H1' H 5.51 0.03 1
42 19 7 DG H2' H 2.59 0.03 1
43 19 7 DG H2'' H 2.7 0.03 1
44 19 7 DG H3' H 4.95 0.03 1
45 19 7 DG H4' H 4.37 0.03 1
46 19 7 DG H8 H 7.75 0.03 1
47 20 8 DA H1' H 5.7 0.03 1
48 20 8 DA H2' H 2.64 0.03 1
49 20 8 DA H2'' H 2.77 0.03 1
50 20 8 DA H3' H 5.01 0.03 1
51 20 8 DA H4' H 4.34 0.03 1
52 20 8 DA H8 H 8.06 0.03 1
53 21 9 DA H1' H 5.84 0.03 1
54 21 9 DA H2' H 2.61 0.03 1
55 21 9 DA H2'' H 2.8 0.03 1
56 21 9 DA H3' H 5.02 0.03 1
57 21 9 DA H4' H 4.41 0.03 1
58 21 9 DA H8 H 8.07 0.03 1
59 22 10 DA H1' H 6.09 0.03 1
60 22 10 DA H8 H 8.06 0.03 1
61 23 11 DC H1' H 5.63 0.03 1
62 23 11 DC H2' H 1.79 0.03 1
63 23 11 DC H2'' H 2.25 0.03 1
64 23 11 DC H3' H 4.74 0.03 1
65 23 11 DC H4' H 4.1 0.03 1
66 23 11 DC H5 H 5.2 0.03 1
67 23 11 DC H6 H 7.16 0.03 1
68 24 12 DG H1' H 6.12 0.03 1
69 24 12 DG H2' H 2.35 0.03 1
70 24 12 DG H2'' H 2.35 0.03 1
71 24 12 DG H3' H 4.64 0.03 1
72 24 12 DG H8 H 7.84 0.03 1
stop_
save_