data_19435
#######################
# Entry information #
#######################
save_entry_information
_Saveframe_category entry_information
_Entry_title
;
Structural studies on dinuclear ruthenium(II) complexes that bind diastereoselectively to an anti-parallel folded human telomere sequence
;
_BMRB_accession_number 19435
_BMRB_flat_file_name bmr19435.str
_Entry_type original
_Submission_date 2013-08-18
_Accession_date 2013-08-18
_Entry_origination author
_NMR_STAR_version 2.1.1
_Experimental_method NMR
_Details 'Complex between DNA quadruplex (human telomere) and DD-bisRuthenium ligand'
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Williamson Mike P. .
2 Wilson Tom . .
3 Thomas James A. .
4 Felix Vitor . .
5 Costa Paolo J. .
stop_
loop_
_Saveframe_category_type
_Saveframe_category_type_count
assigned_chemical_shifts 1
stop_
loop_
_Data_type
_Data_type_count
"1H chemical shifts" 196
stop_
loop_
_Revision_date
_Revision_keyword
_Revision_author
_Revision_detail
2014-02-03 update BMRB 'update entry citation'
2013-09-30 original author 'original release'
stop_
save_
#############################
# Citation for this entry #
#############################
save_citation_1
_Saveframe_category entry_citation
_Citation_full .
_Citation_title 'Structural Studies on Dinuclear Ruthenium(II) Complexes That Bind Diastereoselectively to an Antiparallel Folded Human Telomere Sequence.'
_Citation_status published
_Citation_type journal
_CAS_abstract_code .
_MEDLINE_UI_code .
_PubMed_ID 24088028
loop_
_Author_ordinal
_Author_family_name
_Author_given_name
_Author_middle_initials
_Author_family_title
1 Wilson Tom . .
2 Costa Paulo J. .
3 Felix Vitor . .
4 Williamson Mike P. .
5 Thomas Jim A. .
stop_
_Journal_abbreviation 'J. Med. Chem.'
_Journal_name_full 'Journal of medicinal chemistry'
_Journal_volume 56
_Journal_issue 21
_Journal_CSD .
_Book_chapter_title .
_Book_volume .
_Book_series .
_Book_ISBN .
_Conference_state_province .
_Conference_abstract_number .
_Page_first 8674
_Page_last 8683
_Year 2013
_Details .
save_
##################################
# Molecular system description #
##################################
save_assembly
_Saveframe_category molecular_system
_Mol_system_name 'Complex between DNA quadruplex (human telomere) and DD-bisRuthenium ligand'
_Enzyme_commission_number .
loop_
_Mol_system_component_name
_Mol_label
'human telomere quadruplex' $human_telomere_quadruplex
'DD-bisRuthenium ligand' $entity_RUL
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_human_telomere_quadruplex
_Saveframe_category monomeric_polymer
_Mol_type polymer
_Mol_polymer_class DNA
_Name_common human_telomere_quadruplex
_Molecular_mass 135.128
_Mol_thiol_state .
_Details .
##############################
# Polymer residue sequence #
##############################
_Residue_count 22
_Mol_residue_sequence
;
AGGGTTAGGGTTAGGGTTAG
GG
;
loop_
_Residue_seq_code
_Residue_label
1 DA 2 DG 3 DG 4 DG 5 DT
6 DT 7 DA 8 DG 9 DG 10 DG
11 DT 12 DT 13 DA 14 DG 15 DG
16 DG 17 DT 18 DT 19 DA 20 DG
21 DG 22 DG
stop_
_Sequence_homology_query_date .
_Sequence_homology_query_revised_last_date .
save_
#############
# Ligands #
#############
save_RUL
_Saveframe_category ligand
_Mol_type "non-polymer (NON-POLYMER)"
_Name_common "entity_RUL (tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+))"
_BMRB_code RUL
_PDB_code RUL
_Molecular_mass 1211.268
_Mol_charge 4
_Mol_paramagnetic .
_Mol_aromatic yes
_Details .
loop_
_Atom_name
_PDB_atom_name
_Atom_type
_Atom_chirality
_Atom_charge
_Atom_oxidation_number
_Atom_unpaired_electrons
RU3 RU3 RU . 2 . ?
RU4 RU4 RU . 2 . ?
N15 N15 N . 0 . ?
C65 C65 C . 0 . ?
C66 C66 C . 0 . ?
C67 C67 C . 0 . ?
C68 C68 C . 0 . ?
C69 C69 C . 0 . ?
C70 C70 C . 0 . ?
N16 N16 N . 0 . ?
N17 N17 N . 0 . ?
C71 C71 C . 0 . ?
C72 C72 C . 0 . ?
C73 C73 C . 0 . ?
C74 C74 C . 0 . ?
C75 C75 C . 0 . ?
C76 C76 C . 0 . ?
N18 N18 N . 0 . ?
N19 N19 N . 0 . ?
C77 C77 C . 0 . ?
C78 C78 C . 0 . ?
C79 C79 C . 0 . ?
C80 C80 C . 0 . ?
C81 C81 C . 0 . ?
N20 N20 N . 0 . ?
C82 C82 C . 0 . ?
C83 C83 C . 0 . ?
C84 C84 C . 0 . ?
C85 C85 C . 0 . ?
C86 C86 C . 0 . ?
N21 N21 N . 0 . ?
C87 C87 C . 0 . ?
C88 C88 C . 0 . ?
C89 C89 C . 0 . ?
C90 C90 C . 0 . ?
C91 C91 C . 0 . ?
N22 N22 N . 0 . ?
C92 C92 C . 0 . ?
C93 C93 C . 0 . ?
C94 C94 C . 0 . ?
C95 C95 C . 0 . ?
C96 C96 C . 0 . ?
N23 N23 N . 0 . ?
C97 C97 C . 0 . ?
C98 C98 C . 0 . ?
C99 C99 C . 0 . ?
C100 C100 C . 0 . ?
C101 C101 C . 0 . ?
C102 C102 C . 0 . ?
N24 N24 N . 0 . ?
C103 C103 C . 0 . ?
C104 C104 C . 0 . ?
C105 C105 C . 0 . ?
C106 C106 C . 0 . ?
C107 C107 C . 0 . ?
C108 C108 C . 0 . ?
N25 N25 N . 0 . ?
C109 C109 C . 0 . ?
C110 C110 C . 0 . ?
C111 C111 C . 0 . ?
C112 C112 C . 0 . ?
C113 C113 C . 0 . ?
N26 N26 N . 0 . ?
C114 C114 C . 0 . ?
C115 C115 C . 0 . ?
C116 C116 C . 0 . ?
C117 C117 C . 0 . ?
C118 C118 C . 0 . ?
N27 N27 N . 0 . ?
C119 C119 C . 0 . ?
C120 C120 C . 0 . ?
C121 C121 C . 0 . ?
C122 C122 C . 0 . ?
C123 C123 C . 0 . ?
N28 N28 N . 0 . ?
C124 C124 C . 0 . ?
C125 C125 C . 0 . ?
C126 C126 C . 0 . ?
C127 C127 C . 0 . ?
C128 C128 C . 0 . ?
H45 H45 H . 0 . ?
H46 H46 H . 0 . ?
H47 H47 H . 0 . ?
H48 H48 H . 0 . ?
H49 H49 H . 0 . ?
H50 H50 H . 0 . ?
H51 H51 H . 0 . ?
H52 H52 H . 0 . ?
H53 H53 H . 0 . ?
H54 H54 H . 0 . ?
H55 H55 H . 0 . ?
H56 H56 H . 0 . ?
H57 H57 H . 0 . ?
H58 H58 H . 0 . ?
H59 H59 H . 0 . ?
H60 H60 H . 0 . ?
H61 H61 H . 0 . ?
H62 H62 H . 0 . ?
H63 H63 H . 0 . ?
H64 H64 H . 0 . ?
H65 H65 H . 0 . ?
H66 H66 H . 0 . ?
H67 H67 H . 0 . ?
H68 H68 H . 0 . ?
H69 H69 H . 0 . ?
H70 H70 H . 0 . ?
H71 H71 H . 0 . ?
H72 H72 H . 0 . ?
H73 H73 H . 0 . ?
H74 H74 H . 0 . ?
H75 H75 H . 0 . ?
H76 H76 H . 0 . ?
H77 H77 H . 0 . ?
H78 H78 H . 0 . ?
H79 H79 H . 0 . ?
H80 H80 H . 0 . ?
H81 H81 H . 0 . ?
H82 H82 H . 0 . ?
H83 H83 H . 0 . ?
H84 H84 H . 0 . ?
H85 H85 H . 0 . ?
H86 H86 H . 0 . ?
H87 H87 H . 0 . ?
H88 H88 H . 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
DOUB C126 C127 ? ?
SING C126 C125 ? ?
SING C127 C128 ? ?
DOUB C122 C121 ? ?
SING C122 C123 ? ?
SING C121 C120 ? ?
DOUB C125 C124 ? ?
SING C128 C123 ? ?
DOUB C128 N28 ? ?
DOUB C120 C119 ? ?
DOUB C123 N27 ? ?
DOUB C110 C109 ? ?
SING C110 C111 ? ?
SING C109 N25 ? ?
SING N27 C119 ? ?
SING N27 RU4 ? ?
SING C124 N28 ? ?
DOUB C111 C112 ? ?
SING N28 RU4 ? ?
SING N25 RU4 ? ?
DOUB N25 C113 ? ?
SING C112 C113 ? ?
SING RU4 N24 ? ?
SING RU4 N26 ? ?
SING RU4 N23 ? ?
SING C113 C118 ? ?
DOUB C103 N24 ? ?
SING C103 C104 ? ?
SING N24 C107 ? ?
DOUB N26 C118 ? ?
SING N26 C114 ? ?
SING C118 C117 ? ?
DOUB C104 C105 ? ?
DOUB N23 C97 ? ?
SING N23 C101 ? ?
DOUB C114 C115 ? ?
SING C97 C98 ? ?
DOUB C117 C116 ? ?
DOUB C107 C101 ? ?
SING C107 C106 ? ?
SING C101 C100 ? ?
SING C105 C106 ? ?
SING C115 C116 ? ?
DOUB C106 C108 ? ?
DOUB C98 C99 ? ?
SING C100 C99 ? ?
DOUB C100 C102 ? ?
SING C108 C102 ? ?
SING C108 N18 ? ?
SING C102 N16 ? ?
DOUB N18 C76 ? ?
DOUB N16 C70 ? ?
SING C76 C70 ? ?
SING C76 C74 ? ?
SING C70 C68 ? ?
DOUB C73 C74 ? ?
SING C73 C72 ? ?
SING C74 C75 ? ?
DOUB C72 C71 ? ?
DOUB C68 C67 ? ?
SING C68 C69 ? ?
SING C67 C66 ? ?
SING C75 C69 ? ?
DOUB C75 N17 ? ?
DOUB C69 N15 ? ?
SING C71 N17 ? ?
SING N17 RU3 ? ?
DOUB C83 C84 ? ?
SING C83 C82 ? ?
DOUB C66 C65 ? ?
SING C84 C85 ? ?
DOUB C82 N20 ? ?
SING N15 C65 ? ?
SING N15 RU3 ? ?
DOUB C85 C86 ? ?
SING N20 C86 ? ?
SING N20 RU3 ? ?
SING C86 C81 ? ?
SING RU3 N21 ? ?
SING RU3 N19 ? ?
SING RU3 N22 ? ?
DOUB C81 C80 ? ?
SING C81 N19 ? ?
DOUB C87 N21 ? ?
SING C87 C88 ? ?
SING C80 C79 ? ?
SING N21 C91 ? ?
DOUB N19 C77 ? ?
DOUB C88 C89 ? ?
DOUB C79 C78 ? ?
DOUB N22 C92 ? ?
SING N22 C96 ? ?
SING C77 C78 ? ?
SING C91 C96 ? ?
DOUB C91 C90 ? ?
SING C92 C93 ? ?
DOUB C96 C95 ? ?
SING C89 C90 ? ?
DOUB C93 C94 ? ?
SING C95 C94 ? ?
SING C65 H45 ? ?
SING C66 H46 ? ?
SING C67 H47 ? ?
SING C71 H48 ? ?
SING C72 H49 ? ?
SING C73 H50 ? ?
SING C77 H51 ? ?
SING C78 H52 ? ?
SING C79 H53 ? ?
SING C80 H54 ? ?
SING C82 H55 ? ?
SING C83 H56 ? ?
SING C84 H57 ? ?
SING C85 H58 ? ?
SING C87 H59 ? ?
SING C88 H60 ? ?
SING C89 H61 ? ?
SING C90 H62 ? ?
SING C92 H63 ? ?
SING C93 H64 ? ?
SING C94 H65 ? ?
SING C95 H66 ? ?
SING C97 H67 ? ?
SING C98 H68 ? ?
SING C99 H69 ? ?
SING C103 H70 ? ?
SING C104 H71 ? ?
SING C105 H72 ? ?
SING C109 H73 ? ?
SING C110 H74 ? ?
SING C111 H75 ? ?
SING C112 H76 ? ?
SING C114 H77 ? ?
SING C115 H78 ? ?
SING C116 H79 ? ?
SING C117 H80 ? ?
SING C119 H81 ? ?
SING C120 H82 ? ?
SING C121 H83 ? ?
SING C122 H84 ? ?
SING C124 H85 ? ?
SING C125 H86 ? ?
SING C126 H87 ? ?
SING C127 H88 ? ?
stop_
_Mol_thiol_state .
_Sequence_homology_query_date .
save_
####################
# Natural source #
####################
save_natural_source
_Saveframe_category natural_source
loop_
_Mol_label
_Organism_name_common
_NCBI_taxonomy_ID
_Superkingdom
_Kingdom
_Genus
_Species
$human_telomere_quadruplex 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
_Details
$human_telomere_quadruplex 'chemical synthesis' . . . . . 'standard chemistry, HPLC purified'
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
$human_telomere_quadruplex 300 mM 'natural abundance'
$entity_RUL 300 mM 'natural abundance'
'sodium chloride' 50 mM 'natural abundance'
stop_
save_
############################
# Computer software used #
############################
save_X-PLOR_NIH
_Saveframe_category software
_Name 'X-PLOR NIH'
_Version 2.14
loop_
_Vendor
_Address
_Electronic_address
'Schwieters, Kuszewski, Tjandra and Clore' . .
stop_
loop_
_Task
'structure solution'
stop_
_Details .
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 800
_Details .
save_
save_spectrometer_2
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_Field_strength 600
_Details .
save_
save_spectrometer_3
_Saveframe_category NMR_spectrometer
_Manufacturer Bruker
_Model Avance
_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_1H-1H_TOCSY_2
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H TOCSY'
_Sample_label $sample_1
save_
save_2D_1H-1H_COSY_3
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-1H COSY'
_Sample_label $sample_1
save_
save_2D_1H-31P_HSQC_4
_Saveframe_category NMR_applied_experiment
_Experiment_name '2D 1H-31P HSQC'
_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
'ionic strength' 50 . mM
pH 7 . pH
pressure 1 . atm
temperature 298 . K
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
DSS H 1 'methyl protons' ppm 0 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
_Saveframe_category assigned_chemical_shifts
_Details .
loop_
_Experiment_label
'2D 1H-1H NOESY'
'2D 1H-1H TOCSY'
'2D 1H-1H COSY'
'2D 1H-31P HSQC'
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 'human telomere quadruplex'
_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 DA H1' H 6.04 0.03 1
2 1 1 DA H2' H 2.19 0.03 2
3 1 1 DA H2'' H 2.66 0.03 2
4 1 1 DA H3' H 4.76 0.03 1
5 1 1 DA H4' H 4.11 0.03 1
6 1 1 DA H5' H 3.52 0.03 2
7 1 1 DA H5'' H 3.59 0.03 2
8 1 1 DA H8 H 7.98 0.03 1
9 2 2 DG H1 H 11.61 0.03 1
10 2 2 DG H1' H 5.48 0.03 1
11 2 2 DG H2' H 2.91 0.03 2
12 2 2 DG H2'' H 2.49 0.03 2
13 2 2 DG H3' H 4.96 0.03 1
14 2 2 DG H4' H 4.19 0.03 1
15 2 2 DG H5' H 4.21 0.03 2
16 2 2 DG H5'' H 4.15 0.03 2
17 2 2 DG H8 H 7.76 0.03 1
18 3 3 DG H1 H 10.68 0.03 1
19 3 3 DG H1' H 5.89 0.03 1
20 3 3 DG H2' H 2.52 0.03 2
21 3 3 DG H2'' H 2.71 0.03 2
22 3 3 DG H3' H 4.98 0.03 1
23 3 3 DG H4' H 4.23 0.03 1
24 3 3 DG H5' H 4.15 0.03 2
25 3 3 DG H5'' H 4.15 0.03 2
26 3 3 DG H8 H 7.52 0.03 1
27 4 4 DG H1 H 10.76 0.03 1
28 4 4 DG H1' H 5.96 0.03 1
29 4 4 DG H2' H 2.93 0.03 2
30 4 4 DG H2'' H 2.22 0.03 2
31 4 4 DG H3' H 5.05 0.03 1
32 4 4 DG H4' H 4.46 0.03 1
33 4 4 DG H5' H 4.23 0.03 2
34 4 4 DG H5'' H 4.17 0.03 2
35 4 4 DG H8 H 7.98 0.03 1
36 5 5 DT H1' H 6.35 0.03 1
37 5 5 DT H2' H 2.55 0.03 2
38 5 5 DT H2'' H 2.55 0.03 2
39 5 5 DT H3' H 4.85 0.03 1
40 5 5 DT H4' H 4.23 0.03 1
41 5 5 DT H5' H 4.14 0.03 2
42 5 5 DT H5'' H 4.14 0.03 2
43 5 5 DT H6 H 7.62 0.03 1
44 5 5 DT H71 H 1.93 0.03 1
45 5 5 DT H72 H 1.93 0.03 1
46 5 5 DT H73 H 1.93 0.03 1
47 6 6 DT H1' H 4.62 0.03 1
48 6 6 DT H2' H 1.13 0.03 2
49 6 6 DT H2'' H 1.26 0.03 2
50 6 6 DT H3' H 4.46 0.03 1
51 6 6 DT H5' H 4.10 0.03 2
52 6 6 DT H5'' H 4.02 0.03 2
53 6 6 DT H6 H 7.16 0.03 1
54 6 6 DT H71 H 1.90 0.03 1
55 6 6 DT H72 H 1.90 0.03 1
56 6 6 DT H73 H 1.90 0.03 1
57 7 7 DA H1' H 6.20 0.03 1
58 7 7 DA H2' H 2.53 0.03 2
59 7 7 DA H2'' H 2.66 0.03 2
60 7 7 DA H3' H 4.59 0.03 1
61 7 7 DA H4' H 4.58 0.03 1
62 7 7 DA H5' H 3.26 0.03 2
63 7 7 DA H8 H 8.11 0.03 1
64 8 8 DG H1 H 11.97 0.03 2
65 8 8 DG H1' H 5.95 0.03 1
66 8 8 DG H2' H 3.08 0.03 2
67 8 8 DG H2'' H 2.51 0.03 2
68 8 8 DG H3' H 4.86 0.03 1
69 8 8 DG H4' H 4.43 0.03 1
70 8 8 DG H5' H 4.18 0.03 2
71 8 8 DG H8 H 7.29 0.03 1
72 9 9 DG H1 H 11.69 0.03 1
73 9 9 DG H1' H 5.59 0.03 1
74 9 9 DG H2' H 2.96 0.03 2
75 9 9 DG H2'' H 2.63 0.03 2
76 9 9 DG H3' H 5.22 0.03 1
77 9 9 DG H4' H 4.44 0.03 1
78 9 9 DG H8 H 8.41 0.03 1
79 10 10 DG H1 H 11.09 0.03 1
80 10 10 DG H1' H 6.32 0.03 1
81 10 10 DG H2' H 2.68 0.03 2
82 10 10 DG H2'' H 2.68 0.03 2
83 10 10 DG H3' H 5.41 0.03 1
84 10 10 DG H4' H 4.29 0.03 1
85 10 10 DG H5' H 4.07 0.03 2
86 10 10 DG H5'' H 4.39 0.03 2
87 10 10 DG H8 H 7.90 0.03 1
88 11 11 DT H1' H 5.65 0.03 1
89 11 11 DT H2' H 2.13 0.03 2
90 11 11 DT H2'' H 2.24 0.03 2
91 11 11 DT H3' H 4.50 0.03 1
92 11 11 DT H4' H 4.22 0.03 1
93 11 11 DT H5' H 4.13 0.03 2
94 11 11 DT H5'' H 4.06 0.03 2
95 11 11 DT H6 H 7.68 0.03 1
96 11 11 DT H71 H 1.91 0.03 1
97 11 11 DT H72 H 1.91 0.03 1
98 11 11 DT H73 H 1.91 0.03 1
99 12 12 DT H1' H 5.56 0.03 1
100 12 12 DT H2' H 1.15 0.03 2
101 12 12 DT H2'' H 1.33 0.03 2
102 12 12 DT H3' H 3.79 0.03 1
103 12 12 DT H4' H 3.64 0.03 1
104 12 12 DT H5' H 3.45 0.03 2
105 12 12 DT H5'' H 3.46 0.03 2
106 12 12 DT H6 H 7.00 0.03 1
107 12 12 DT H71 H 1.51 0.03 1
108 12 12 DT H72 H 1.51 0.03 1
109 12 12 DT H73 H 1.51 0.03 1
110 13 13 DA H1' H 5.88 0.03 1
111 13 13 DA H2' H 2.66 0.03 2
112 13 13 DA H2'' H 2.60 0.03 2
113 13 13 DA H3' H 4.74 0.03 1
114 13 13 DA H5' H 3.75 0.03 2
115 13 13 DA H5'' H 3.57 0.03 2
116 13 13 DA H8 H 7.92 0.03 1
117 14 14 DG H1 H 10.85 0.03 1
118 14 14 DG H1' H 6.38 0.03 1
119 14 14 DG H2' H 2.74 0.03 2
120 14 14 DG H2'' H 2.88 0.03 2
121 14 14 DG H3' H 5.04 0.03 1
122 14 14 DG H4' H 4.54 0.03 1
123 14 14 DG H5' H 4.01 0.03 2
124 14 14 DG H5'' H 4.13 0.03 2
125 14 14 DG H8 H 8.02 0.03 1
126 15 15 DG H1 H 11.17 0.03 1
127 15 15 DG H1' H 5.98 0.03 1
128 15 15 DG H2' H 3.41 0.03 2
129 15 15 DG H2'' H 2.77 0.03 2
130 15 15 DG H3' H 5.17 0.03 1
131 15 15 DG H4' H 4.50 0.03 1
132 15 15 DG H5' H 4.47 0.03 2
133 15 15 DG H5'' H 4.03 0.03 2
134 15 15 DG H8 H 7.24 0.03 1
135 16 16 DG H1 H 11.39 0.03 1
136 16 16 DG H1' H 5.95 0.03 1
137 16 16 DG H2' H 2.68 0.03 2
138 16 16 DG H2'' H 2.68 0.03 2
139 16 16 DG H3' H 5.25 0.03 1
140 16 16 DG H4' H 4.26 0.03 1
141 16 16 DG H5' H 4.38 0.03 2
142 16 16 DG H8 H 7.47 0.03 1
143 17 17 DT H1' H 6.48 0.03 1
144 17 17 DT H2' H 2.48 0.03 2
145 17 17 DT H2'' H 2.60 0.03 2
146 17 17 DT H3' H 5.06 0.03 1
147 17 17 DT H4' H 4.57 0.03 1
148 17 17 DT H5' H 4.27 0.03 2
149 17 17 DT H5'' H 4.48 0.03 2
150 17 17 DT H6 H 7.99 0.03 1
151 17 17 DT H71 H 2.06 0.03 1
152 17 17 DT H72 H 2.06 0.03 1
153 17 17 DT H73 H 2.06 0.03 1
154 18 18 DT H1' H 5.76 0.03 1
155 18 18 DT H2' H 1.29 0.03 2
156 18 18 DT H2'' H 2.00 0.03 2
157 18 18 DT H3' H 4.87 0.03 1
158 18 18 DT H4' H 4.28 0.03 1
159 18 18 DT H5' H 4.06 0.03 2
160 18 18 DT H5'' H 4.09 0.03 2
161 18 18 DT H6 H 7.59 0.03 1
162 18 18 DT H71 H 1.85 0.03 1
163 18 18 DT H72 H 1.85 0.03 1
164 18 18 DT H73 H 1.85 0.03 1
165 19 19 DA H1' H 6.34 0.03 1
166 19 19 DA H2' H 3.00 0.03 2
167 19 19 DA H2'' H 2.86 0.03 2
168 19 19 DA H3' H 5.13 0.03 1
169 19 19 DA H4' H 4.46 0.03 1
170 19 19 DA H5' H 3.82 0.03 2
171 19 19 DA H5'' H 4.06 0.03 2
172 19 19 DA H8 H 8.46 0.03 1
173 20 20 DG H1 H 11.28 0.03 1
174 20 20 DG H1' H 6.09 0.03 1
175 20 20 DG H2' H 3.49 0.03 2
176 20 20 DG H2'' H 2.93 0.03 2
177 20 20 DG H3' H 5.06 0.03 1
178 20 20 DG H4' H 4.48 0.03 1
179 20 20 DG H5' H 4.33 0.03 2
180 20 20 DG H8 H 7.38 0.03 1
181 21 21 DG H1 H 11.30 0.03 1
182 21 21 DG H1' H 6.22 0.03 1
183 21 21 DG H2' H 2.57 0.03 2
184 21 21 DG H2'' H 2.73 0.03 2
185 21 21 DG H3' H 5.06 0.03 1
186 21 21 DG H4' H 4.47 0.03 1
187 21 21 DG H8 H 7.47 0.03 1
188 22 22 DG H1 H 11.00 0.03 1
189 22 22 DG H1' H 6.34 0.03 1
190 22 22 DG H2' H 3.32 0.03 2
191 22 22 DG H2'' H 2.41 0.03 2
192 22 22 DG H3' H 4.75 0.03 1
193 22 22 DG H4' H 4.35 0.03 1
194 22 22 DG H5' H 4.39 0.03 2
195 22 22 DG H5'' H 4.10 0.03 2
196 22 22 DG H8 H 7.92 0.03 1
stop_
save_