data_5714
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 5714
_Entry.Title
;
1H Chemical shift assignments of the major conformation of a 11-mer DNA duplex
containing an AG Mismatch
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2003-03-03
_Entry.Accession_date 2003-03-04
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 Ana Sanchez . M. . 5714
2 David Volk . E. . 5714
3 David Gorenstein . G. . 5714
4 R. Lloyd . Stephen . 5714
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 2 5714
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 219 5714
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
2 . . 2010-07-15 2003-03-03 update BMRB 'update DNA residue label to two-letter code' 5714
1 . . 2003-09-15 2003-03-03 original author 'original release' 5714
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 1ONM 'BMRB Entry Tracking System' 5714
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 5714
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code 22775036
_Citation.DOI .
_Citation.PubMed_ID 12893083
_Citation.Full_citation .
_Citation.Title 'Initiation of Repair of A/G Mismatches is Modulated by Sequence Context'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'DNA Repair'
_Citation.Journal_name_full .
_Citation.Journal_volume 2
_Citation.Journal_issue 8
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 863
_Citation.Page_last 878
_Citation.Year 2003
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 Ana Sanchez . M. . 5714 1
2 David Volk . E. . 5714 1
3 David Gorenstein . G. . 5714 1
4 R. Lloyd . Stephen . 5714 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'AG Mismatch' 5714 1
'DNA mismatch' 5714 1
'DNA mispair' 5714 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_system_DNA_Duplex
_Assembly.Sf_category assembly
_Assembly.Sf_framecode system_DNA_Duplex
_Assembly.Entry_ID 5714
_Assembly.ID 1
_Assembly.Name 'Synthetic DNA duplex with an AG mismatch'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state 'not present'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
dimer 5714 1
stop_
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'Strand A' 1 $DNA_Strand_A . . . native . . . . . 5714 1
2 'Strand B' 2 $DNA_Strand_B . . . native . . . . . 5714 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'DNA Duplex' abbreviation 5714 1
'Synthetic DNA duplex with an AG mismatch' system 5714 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_DNA_Strand_A
_Entity.Sf_category entity
_Entity.Sf_framecode DNA_Strand_A
_Entity.Entry_ID 5714
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'DNA Duplex'
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polydeoxyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code GCTTCAGTCGT
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 11
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'DNA Duplex' abbreviation 5714 1
'DNA Duplex' common 5714 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . DG . 5714 1
2 . DC . 5714 1
3 . DT . 5714 1
4 . DT . 5714 1
5 . DC . 5714 1
6 . DA . 5714 1
7 . DG . 5714 1
8 . DT . 5714 1
9 . DC . 5714 1
10 . DG . 5714 1
11 . DT . 5714 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. DG 1 1 5714 1
. DC 2 2 5714 1
. DT 3 3 5714 1
. DT 4 4 5714 1
. DC 5 5 5714 1
. DA 6 6 5714 1
. DG 7 7 5714 1
. DT 8 8 5714 1
. DC 9 9 5714 1
. DG 10 10 5714 1
. DT 11 11 5714 1
stop_
save_
save_DNA_Strand_B
_Entity.Sf_category entity
_Entity.Sf_framecode DNA_Strand_B
_Entity.Entry_ID 5714
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name 'DNA Duplex'
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polydeoxyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code ACGACGGAAGC
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 11
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID .
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'DNA Duplex' abbreviation 5714 2
'DNA Duplex' common 5714 2
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 12 DA . 5714 2
2 13 DC . 5714 2
3 14 DG . 5714 2
4 15 DA . 5714 2
5 16 DC . 5714 2
6 17 DG . 5714 2
7 18 DG . 5714 2
8 19 DA . 5714 2
9 20 DA . 5714 2
10 21 DG . 5714 2
11 22 DC . 5714 2
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. DA 1 1 5714 2
. DC 2 2 5714 2
. DG 3 3 5714 2
. DA 4 4 5714 2
. DC 5 5 5714 2
. DG 6 6 5714 2
. DG 7 7 5714 2
. DA 8 8 5714 2
. DA 9 9 5714 2
. DG 10 10 5714 2
. DC 11 11 5714 2
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID 5714
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $DNA_Strand_A . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Synthetic DNA' . . 5714 1
2 2 $DNA_Strand_B . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Synthetic DNA' . . 5714 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID 5714
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $DNA_Strand_A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5714 1
2 2 $DNA_Strand_B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5714 1
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_Sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode Sample_1
_Sample.Entry_ID 5714
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'DNA Duplex' . . . 1 $DNA_Strand_A . . 1.0 . . mM . . . . 5714 1
2 'DNA Duplex' . . . 2 $DNA_Strand_B . . 1.0 . . mM . . . . 5714 1
3 'Na Phosphate' . . . . . . . 25.0 . . mM . . . . 5714 1
4 NaCl . . . . . . . 50.0 . . mM . . . . 5714 1
5 EDTA . . . . . . . 1.0 . . mM . . . . 5714 1
stop_
save_
#######################
# Sample conditions #
#######################
save_Condition_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode Condition_1
_Sample_condition_list.Entry_ID 5714
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
'ionic strength' 0.11 0.02 mM 5714 1
pH 6.8 0.02 n/a 5714 1
temperature 298 1 K 5714 1
stop_
save_
############################
# Computer software used #
############################
save_VNMR
_Software.Sf_category software
_Software.Sf_framecode VNMR
_Software.Entry_ID 5714
_Software.ID 1
_Software.Name VNMR
_Software.Version 6.1
_Software.Details .
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 5714 1
'volume determination' 5714 1
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_1
_NMR_spectrometer.Entry_ID 5714
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model UNITYplus
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 750
save_
save_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode spectrometer_2
_NMR_spectrometer.Entry_ID 5714
_NMR_spectrometer.ID 2
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Varian
_NMR_spectrometer.Model UNITYplus
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 5714
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 spectrometer_1 Varian UNITYplus . 750 . . . 5714 1
2 spectrometer_2 Varian UNITYplus . 600 . . . 5714 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID 5714
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D NOE' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5714 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_reference
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_reference
_Chem_shift_reference.Entry_ID 5714
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details .
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5714 1
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_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_1
_Assigned_chem_shift_list.Entry_ID 5714
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Condition_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 1 $Sample_1 . 5714 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 DG H8 H 1 7.84 0.01 . 1 . . . . . . . . 5714 1
2 . 1 1 1 1 DG H1' H 1 5.84 0.01 . 1 . . . . . . . . 5714 1
3 . 1 1 1 1 DG H2' H 1 2.54 0.01 . 1 . . . . . . . . 5714 1
4 . 1 1 1 1 DG H2'' H 1 2.64 0.01 . 1 . . . . . . . . 5714 1
5 . 1 1 1 1 DG H3' H 1 4.71 0.01 . 1 . . . . . . . . 5714 1
6 . 1 1 1 1 DG H4' H 1 4.12 0.01 . 1 . . . . . . . . 5714 1
7 . 1 1 1 1 DG H5' H 1 3.59 0.01 . 2 . . . . . . . . 5714 1
8 . 1 1 1 1 DG H5'' H 1 3.59 0.01 . 2 . . . . . . . . 5714 1
9 . 1 1 2 2 DC H41 H 1 8.13 0.01 . 2 . . . . . . . . 5714 1
10 . 1 1 2 2 DC H42 H 1 6.56 0.01 . 2 . . . . . . . . 5714 1
11 . 1 1 2 2 DC H5 H 1 5.23 0.01 . 1 . . . . . . . . 5714 1
12 . 1 1 2 2 DC H6 H 1 7.43 0.01 . 1 . . . . . . . . 5714 1
13 . 1 1 2 2 DC H1' H 1 5.99 0.01 . 1 . . . . . . . . 5714 1
14 . 1 1 2 2 DC H2' H 1 2.09 0.01 . 1 . . . . . . . . 5714 1
15 . 1 1 2 2 DC H2'' H 1 2.44 0.01 . 1 . . . . . . . . 5714 1
16 . 1 1 2 2 DC H3' H 1 4.71 0.01 . 1 . . . . . . . . 5714 1
17 . 1 1 2 2 DC H4' H 1 4.15 0.01 . 1 . . . . . . . . 5714 1
18 . 1 1 2 2 DC H5' H 1 4.05 0.01 . 2 . . . . . . . . 5714 1
19 . 1 1 2 2 DC H5'' H 1 4.05 0.01 . 2 . . . . . . . . 5714 1
20 . 1 1 3 3 DT H3 H 1 14.00 0.01 . 1 . . . . . . . . 5714 1
21 . 1 1 3 3 DT H6 H 1 7.36 0.01 . 1 . . . . . . . . 5714 1
22 . 1 1 3 3 DT H71 H 1 1.48 0.01 . 1 . . . . . . . . 5714 1
23 . 1 1 3 3 DT H72 H 1 1.48 0.01 . 1 . . . . . . . . 5714 1
24 . 1 1 3 3 DT H73 H 1 1.48 0.01 . 1 . . . . . . . . 5714 1
25 . 1 1 3 3 DT H1' H 1 5.96 0.01 . 1 . . . . . . . . 5714 1
26 . 1 1 3 3 DT H2' H 1 2.07 0.01 . 1 . . . . . . . . 5714 1
27 . 1 1 3 3 DT H2'' H 1 2.48 0.01 . 1 . . . . . . . . 5714 1
28 . 1 1 3 3 DT H3' H 1 4.75 0.01 . 1 . . . . . . . . 5714 1
29 . 1 1 3 3 DT H4' H 1 4.08 0.01 . 1 . . . . . . . . 5714 1
30 . 1 1 3 3 DT H5' H 1 3.99 0.01 . 2 . . . . . . . . 5714 1
31 . 1 1 3 3 DT H5'' H 1 4.04 0.01 . 2 . . . . . . . . 5714 1
32 . 1 1 4 4 DT H3 H 1 13.75 0.01 . 1 . . . . . . . . 5714 1
33 . 1 1 4 4 DT H6 H 1 7.28 0.01 . 1 . . . . . . . . 5714 1
34 . 1 1 4 4 DT H71 H 1 1.52 0.01 . 1 . . . . . . . . 5714 1
35 . 1 1 4 4 DT H72 H 1 1.52 0.01 . 1 . . . . . . . . 5714 1
36 . 1 1 4 4 DT H73 H 1 1.52 0.01 . 1 . . . . . . . . 5714 1
37 . 1 1 4 4 DT H1' H 1 5.89 0.01 . 1 . . . . . . . . 5714 1
38 . 1 1 4 4 DT H2' H 1 1.99 0.01 . 1 . . . . . . . . 5714 1
39 . 1 1 4 4 DT H2'' H 1 2.36 0.01 . 1 . . . . . . . . 5714 1
40 . 1 1 4 4 DT H3' H 1 4.74 0.01 . 1 . . . . . . . . 5714 1
41 . 1 1 4 4 DT H4' H 1 4.02 0.01 . 1 . . . . . . . . 5714 1
42 . 1 1 5 5 DC H41 H 1 8.22 0.01 . 2 . . . . . . . . 5714 1
43 . 1 1 5 5 DC H42 H 1 6.69 0.01 . 2 . . . . . . . . 5714 1
44 . 1 1 5 5 DC H5 H 1 5.51 0.01 . 1 . . . . . . . . 5714 1
45 . 1 1 5 5 DC H6 H 1 7.19 0.01 . 1 . . . . . . . . 5714 1
46 . 1 1 5 5 DC H1' H 1 5.49 0.01 . 1 . . . . . . . . 5714 1
47 . 1 1 5 5 DC H2' H 1 1.46 0.01 . 1 . . . . . . . . 5714 1
48 . 1 1 5 5 DC H2'' H 1 1.97 0.01 . 1 . . . . . . . . 5714 1
49 . 1 1 5 5 DC H3' H 1 4.66 0.01 . 1 . . . . . . . . 5714 1
50 . 1 1 5 5 DC H4' H 1 3.89 0.01 . 1 . . . . . . . . 5714 1
51 . 1 1 5 5 DC H5' H 1 4.02 0.01 . 2 . . . . . . . . 5714 1
52 . 1 1 5 5 DC H5'' H 1 3.89 0.01 . 2 . . . . . . . . 5714 1
53 . 1 1 6 6 DA H2 H 1 7.64 0.01 . 1 . . . . . . . . 5714 1
54 . 1 1 6 6 DA H8 H 1 8.01 0.01 . 1 . . . . . . . . 5714 1
55 . 1 1 6 6 DA H1' H 1 5.66 0.01 . 1 . . . . . . . . 5714 1
56 . 1 1 6 6 DA H2' H 1 2.65 0.01 . 1 . . . . . . . . 5714 1
57 . 1 1 6 6 DA H2'' H 1 2.74 0.01 . 1 . . . . . . . . 5714 1
58 . 1 1 6 6 DA H3' H 1 4.85 0.01 . 1 . . . . . . . . 5714 1
59 . 1 1 6 6 DA H4' H 1 4.22 0.01 . 1 . . . . . . . . 5714 1
60 . 1 1 6 6 DA H5' H 1 3.89 0.01 . 2 . . . . . . . . 5714 1
61 . 1 1 6 6 DA H5'' H 1 4.03 0.01 . 2 . . . . . . . . 5714 1
62 . 1 1 7 7 DG H1 H 1 12.57 0.01 . 1 . . . . . . . . 5714 1
63 . 1 1 7 7 DG H8 H 1 7.59 0.01 . 1 . . . . . . . . 5714 1
64 . 1 1 7 7 DG H1' H 1 5.72 0.01 . 1 . . . . . . . . 5714 1
65 . 1 1 7 7 DG H2' H 1 2.43 0.01 . 1 . . . . . . . . 5714 1
66 . 1 1 7 7 DG H2'' H 1 2.59 0.01 . 1 . . . . . . . . 5714 1
67 . 1 1 7 7 DG H3' H 1 4.78 0.01 . 1 . . . . . . . . 5714 1
68 . 1 1 7 7 DG H4' H 1 4.25 0.01 . 1 . . . . . . . . 5714 1
69 . 1 1 7 7 DG H5' H 1 4.03 0.01 . 2 . . . . . . . . 5714 1
70 . 1 1 7 7 DG H5'' H 1 4.03 0.01 . 2 . . . . . . . . 5714 1
71 . 1 1 8 8 DT H3 H 1 13.55 0.01 . 1 . . . . . . . . 5714 1
72 . 1 1 8 8 DT H6 H 1 7.09 0.01 . 1 . . . . . . . . 5714 1
73 . 1 1 8 8 DT H71 H 1 1.18 0.01 . 1 . . . . . . . . 5714 1
74 . 1 1 8 8 DT H72 H 1 1.18 0.01 . 1 . . . . . . . . 5714 1
75 . 1 1 8 8 DT H73 H 1 1.18 0.01 . 1 . . . . . . . . 5714 1
76 . 1 1 8 8 DT H1' H 1 5.86 0.01 . 1 . . . . . . . . 5714 1
77 . 1 1 8 8 DT H2' H 1 1.96 0.01 . 1 . . . . . . . . 5714 1
78 . 1 1 8 8 DT H2'' H 1 2.32 0.01 . 1 . . . . . . . . 5714 1
79 . 1 1 8 8 DT H3' H 1 4.71 0.01 . 1 . . . . . . . . 5714 1
80 . 1 1 8 8 DT H4' H 1 4.05 0.01 . 1 . . . . . . . . 5714 1
81 . 1 1 8 8 DT H5' H 1 4.06 0.01 . 2 . . . . . . . . 5714 1
82 . 1 1 8 8 DT H5'' H 1 4.06 0.01 . 2 . . . . . . . . 5714 1
83 . 1 1 9 9 DC H41 H 1 8.35 0.01 . 2 . . . . . . . . 5714 1
84 . 1 1 9 9 DC H42 H 1 6.78 0.01 . 2 . . . . . . . . 5714 1
85 . 1 1 9 9 DC H5 H 1 5.47 0.01 . 1 . . . . . . . . 5714 1
86 . 1 1 9 9 DC H6 H 1 7.28 0.01 . 1 . . . . . . . . 5714 1
87 . 1 1 9 9 DC H1' H 1 5.48 0.01 . 1 . . . . . . . . 5714 1
88 . 1 1 9 9 DC H2' H 1 1.82 0.01 . 1 . . . . . . . . 5714 1
89 . 1 1 9 9 DC H2'' H 1 2.20 0.01 . 1 . . . . . . . . 5714 1
90 . 1 1 9 9 DC H3' H 1 4.68 0.01 . 1 . . . . . . . . 5714 1
91 . 1 1 9 9 DC H4' H 1 3.94 0.01 . 1 . . . . . . . . 5714 1
92 . 1 1 9 9 DC H5' H 1 3.97 0.01 . 2 . . . . . . . . 5714 1
93 . 1 1 9 9 DC H5'' H 1 3.94 0.01 . 2 . . . . . . . . 5714 1
94 . 1 1 10 10 DG H1 H 1 12.74 0.01 . 1 . . . . . . . . 5714 1
95 . 1 1 10 10 DG H8 H 1 7.83 0.01 . 1 . . . . . . . . 5714 1
96 . 1 1 10 10 DG H1' H 1 5.91 0.01 . 1 . . . . . . . . 5714 1
97 . 1 1 10 10 DG H2' H 1 2.54 0.01 . 1 . . . . . . . . 5714 1
98 . 1 1 10 10 DG H2'' H 1 2.58 0.01 . 1 . . . . . . . . 5714 1
99 . 1 1 10 10 DG H3' H 1 4.84 0.01 . 1 . . . . . . . . 5714 1
100 . 1 1 10 10 DG H4' H 1 4.23 0.01 . 1 . . . . . . . . 5714 1
101 . 1 1 10 10 DG H5' H 1 3.93 0.01 . 2 . . . . . . . . 5714 1
102 . 1 1 10 10 DG H5'' H 1 3.95 0.01 . 2 . . . . . . . . 5714 1
103 . 1 1 11 11 DT H6 H 1 7.23 0.01 . 1 . . . . . . . . 5714 1
104 . 1 1 11 11 DT H71 H 1 1.44 0.01 . 1 . . . . . . . . 5714 1
105 . 1 1 11 11 DT H72 H 1 1.44 0.01 . 1 . . . . . . . . 5714 1
106 . 1 1 11 11 DT H73 H 1 1.44 0.01 . 1 . . . . . . . . 5714 1
107 . 1 1 11 11 DT H1' H 1 6.08 0.01 . 1 . . . . . . . . 5714 1
108 . 1 1 11 11 DT H2' H 1 2.10 0.01 . 1 . . . . . . . . 5714 1
109 . 1 1 11 11 DT H2'' H 1 2.10 0.01 . 1 . . . . . . . . 5714 1
110 . 1 1 11 11 DT H3' H 1 4.40 0.01 . 1 . . . . . . . . 5714 1
111 . 1 1 11 11 DT H4' H 1 4.11 0.01 . 1 . . . . . . . . 5714 1
112 . 1 1 11 11 DT H5' H 1 3.92 0.01 . 2 . . . . . . . . 5714 1
113 . 1 1 11 11 DT H5'' H 1 3.92 0.01 . 2 . . . . . . . . 5714 1
stop_
save_
save_shift_set_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode shift_set_2
_Assigned_chem_shift_list.Entry_ID 5714
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $Condition_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 1 $Sample_1 . 5714 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 2 2 1 1 DA H2 H 1 7.86 0.01 . 1 . . . . . . . . 5714 2
2 . 2 2 1 1 DA H8 H 1 8.06 0.01 . 1 . . . . . . . . 5714 2
3 . 2 2 1 1 DA H1' H 1 6.07 0.01 . 1 . . . . . . . . 5714 2
4 . 2 2 1 1 DA H2' H 1 2.48 0.01 . 1 . . . . . . . . 5714 2
5 . 2 2 1 1 DA H2'' H 1 2.64 0.01 . 1 . . . . . . . . 5714 2
6 . 2 2 1 1 DA H3' H 1 4.71 0.01 . 1 . . . . . . . . 5714 2
7 . 2 2 1 1 DA H4' H 1 4.12 0.01 . 1 . . . . . . . . 5714 2
8 . 2 2 1 1 DA H5' H 1 3.58 0.01 . 2 . . . . . . . . 5714 2
9 . 2 2 1 1 DA H5'' H 1 3.58 0.01 . 2 . . . . . . . . 5714 2
10 . 2 2 2 2 DC H41 H 1 8.14 0.01 . 2 . . . . . . . . 5714 2
11 . 2 2 2 2 DC H42 H 1 6.56 0.01 . 2 . . . . . . . . 5714 2
12 . 2 2 2 2 DC H5 H 1 5.25 0.01 . 1 . . . . . . . . 5714 2
13 . 2 2 2 2 DC H6 H 1 7.25 0.01 . 1 . . . . . . . . 5714 2
14 . 2 2 2 2 DC H1' H 1 5.17 0.01 . 1 . . . . . . . . 5714 2
15 . 2 2 2 2 DC H2' H 1 1.95 0.01 . 1 . . . . . . . . 5714 2
16 . 2 2 2 2 DC H2'' H 1 2.18 0.01 . 1 . . . . . . . . 5714 2
17 . 2 2 2 2 DC H3' H 1 4.68 0.01 . 1 . . . . . . . . 5714 2
18 . 2 2 2 2 DC H4' H 1 3.98 0.01 . 1 . . . . . . . . 5714 2
19 . 2 2 2 2 DC H5' H 1 3.94 0.01 . 2 . . . . . . . . 5714 2
20 . 2 2 3 3 DG H1 H 1 12.68 0.01 . 1 . . . . . . . . 5714 2
21 . 2 2 3 3 DG H8 H 1 7.76 0.01 . 1 . . . . . . . . 5714 2
22 . 2 2 3 3 DG H1' H 1 5.40 0.01 . 1 . . . . . . . . 5714 2
23 . 2 2 3 3 DG H2' H 1 2.57 0.01 . 1 . . . . . . . . 5714 2
24 . 2 2 3 3 DG H2'' H 1 2.65 0.01 . 1 . . . . . . . . 5714 2
25 . 2 2 3 3 DG H3' H 1 4.88 0.01 . 1 . . . . . . . . 5714 2
26 . 2 2 3 3 DG H4' H 1 4.20 0.01 . 1 . . . . . . . . 5714 2
27 . 2 2 3 3 DG H5' H 1 3.97 0.01 . 2 . . . . . . . . 5714 2
28 . 2 2 3 3 DG H5'' H 1 3.87 0.01 . 2 . . . . . . . . 5714 2
29 . 2 2 4 4 DA H2 H 1 7.65 0.01 . 1 . . . . . . . . 5714 2
30 . 2 2 4 4 DA H61 H 1 5.85 0.01 . 2 . . . . . . . . 5714 2
31 . 2 2 4 4 DA H62 H 1 5.70 0.01 . 2 . . . . . . . . 5714 2
32 . 2 2 4 4 DA H8 H 1 8.06 0.01 . 1 . . . . . . . . 5714 2
33 . 2 2 4 4 DA H1' H 1 6.06 0.01 . 1 . . . . . . . . 5714 2
34 . 2 2 4 4 DA H2' H 1 2.53 0.01 . 1 . . . . . . . . 5714 2
35 . 2 2 4 4 DA H2'' H 1 2.73 0.01 . 1 . . . . . . . . 5714 2
36 . 2 2 4 4 DA H3' H 1 4.90 0.01 . 1 . . . . . . . . 5714 2
37 . 2 2 4 4 DA H4' H 1 4.32 0.01 . 1 . . . . . . . . 5714 2
38 . 2 2 4 4 DA H5' H 1 4.03 0.01 . 2 . . . . . . . . 5714 2
39 . 2 2 4 4 DA H5'' H 1 4.07 0.01 . 2 . . . . . . . . 5714 2
40 . 2 2 5 5 DC H41 H 1 7.91 0.01 . 2 . . . . . . . . 5714 2
41 . 2 2 5 5 DC H42 H 1 6.43 0.01 . 2 . . . . . . . . 5714 2
42 . 2 2 5 5 DC H5 H 1 5.13 0.01 . 1 . . . . . . . . 5714 2
43 . 2 2 5 5 DC H6 H 1 7.02 0.01 . 1 . . . . . . . . 5714 2
44 . 2 2 5 5 DC H1' H 1 5.41 0.01 . 1 . . . . . . . . 5714 2
45 . 2 2 5 5 DC H2' H 1 1.49 0.01 . 1 . . . . . . . . 5714 2
46 . 2 2 5 5 DC H2'' H 1 1.84 0.01 . 1 . . . . . . . . 5714 2
47 . 2 2 5 5 DC H3' H 1 4.60 0.01 . 1 . . . . . . . . 5714 2
48 . 2 2 5 5 DC H4' H 1 4.11 0.01 . 1 . . . . . . . . 5714 2
49 . 2 2 5 5 DC H5' H 1 3.94 0.01 . 2 . . . . . . . . 5714 2
50 . 2 2 5 5 DC H5'' H 1 3.85 0.01 . 2 . . . . . . . . 5714 2
51 . 2 2 6 6 DG H1 H 1 12.04 0.01 . 1 . . . . . . . . 5714 2
52 . 2 2 6 6 DG H8 H 1 7.70 0.01 . 1 . . . . . . . . 5714 2
53 . 2 2 6 6 DG H1' H 1 5.28 0.01 . 1 . . . . . . . . 5714 2
54 . 2 2 6 6 DG H2' H 1 2.52 0.01 . 1 . . . . . . . . 5714 2
55 . 2 2 6 6 DG H2'' H 1 2.52 0.01 . 1 . . . . . . . . 5714 2
56 . 2 2 6 6 DG H3' H 1 4.78 0.01 . 1 . . . . . . . . 5714 2
57 . 2 2 6 6 DG H4' H 1 4.14 0.01 . 1 . . . . . . . . 5714 2
58 . 2 2 6 6 DG H5' H 1 3.88 0.01 . 2 . . . . . . . . 5714 2
59 . 2 2 6 6 DG H5'' H 1 3.76 0.01 . 2 . . . . . . . . 5714 2
60 . 2 2 7 7 DG H1 H 1 12.42 0.01 . 1 . . . . . . . . 5714 2
61 . 2 2 7 7 DG H8 H 1 7.59 0.01 . 1 . . . . . . . . 5714 2
62 . 2 2 7 7 DG H1' H 1 5.36 0.01 . 1 . . . . . . . . 5714 2
63 . 2 2 7 7 DG H2' H 1 2.46 0.01 . 1 . . . . . . . . 5714 2
64 . 2 2 7 7 DG H2'' H 1 2.59 0.01 . 1 . . . . . . . . 5714 2
65 . 2 2 7 7 DG H3' H 1 4.85 0.01 . 1 . . . . . . . . 5714 2
66 . 2 2 7 7 DG H4' H 1 4.20 0.01 . 1 . . . . . . . . 5714 2
67 . 2 2 7 7 DG H5' H 1 3.92 0.01 . 2 . . . . . . . . 5714 2
68 . 2 2 7 7 DG H5'' H 1 3.99 0.01 . 2 . . . . . . . . 5714 2
69 . 2 2 8 8 DA H2 H 1 7.09 0.01 . 1 . . . . . . . . 5714 2
70 . 2 2 8 8 DA H61 H 1 5.88 0.01 . 2 . . . . . . . . 5714 2
71 . 2 2 8 8 DA H62 H 1 5.66 0.01 . 2 . . . . . . . . 5714 2
72 . 2 2 8 8 DA H8 H 1 7.98 0.01 . 1 . . . . . . . . 5714 2
73 . 2 2 8 8 DA H1' H 1 5.70 0.01 . 1 . . . . . . . . 5714 2
74 . 2 2 8 8 DA H2' H 1 2.54 0.01 . 1 . . . . . . . . 5714 2
75 . 2 2 8 8 DA H2'' H 1 2.73 0.01 . 1 . . . . . . . . 5714 2
76 . 2 2 8 8 DA H3' H 1 4.90 0.01 . 1 . . . . . . . . 5714 2
77 . 2 2 8 8 DA H4' H 1 4.26 0.01 . 1 . . . . . . . . 5714 2
78 . 2 2 8 8 DA H5' H 1 3.98 0.01 . 2 . . . . . . . . 5714 2
79 . 2 2 8 8 DA H5'' H 1 4.04 0.01 . 2 . . . . . . . . 5714 2
80 . 2 2 9 9 DA H2 H 1 7.37 0.01 . 1 . . . . . . . . 5714 2
81 . 2 2 9 9 DA H8 H 1 7.86 0.01 . 1 . . . . . . . . 5714 2
82 . 2 2 9 9 DA H1' H 1 5.78 0.01 . 1 . . . . . . . . 5714 2
83 . 2 2 9 9 DA H2' H 1 2.42 0.01 . 1 . . . . . . . . 5714 2
84 . 2 2 9 9 DA H2'' H 1 2.65 0.01 . 1 . . . . . . . . 5714 2
85 . 2 2 9 9 DA H3' H 1 4.86 0.01 . 1 . . . . . . . . 5714 2
86 . 2 2 9 9 DA H4' H 1 4.25 0.01 . 1 . . . . . . . . 5714 2
87 . 2 2 9 9 DA H5' H 1 4.05 0.01 . 2 . . . . . . . . 5714 2
88 . 2 2 9 9 DA H5'' H 1 4.05 0.01 . 2 . . . . . . . . 5714 2
89 . 2 2 10 10 DG H1 H 1 12.81 0.01 . 1 . . . . . . . . 5714 2
90 . 2 2 10 10 DG H8 H 1 7.41 0.01 . 1 . . . . . . . . 5714 2
91 . 2 2 10 10 DG H1' H 1 5.63 0.01 . 1 . . . . . . . . 5714 2
92 . 2 2 10 10 DG H2' H 1 2.24 0.01 . 1 . . . . . . . . 5714 2
93 . 2 2 10 10 DG H2'' H 1 2.47 0.01 . 1 . . . . . . . . 5714 2
94 . 2 2 10 10 DG H3' H 1 4.76 0.01 . 1 . . . . . . . . 5714 2
95 . 2 2 10 10 DG H4' H 1 4.17 0.01 . 1 . . . . . . . . 5714 2
96 . 2 2 10 10 DG H5' H 1 4.05 0.01 . 2 . . . . . . . . 5714 2
97 . 2 2 10 10 DG H5'' H 1 4.02 0.01 . 2 . . . . . . . . 5714 2
98 . 2 2 11 11 DC H41 H 1 8.01 0.01 . 2 . . . . . . . . 5714 2
99 . 2 2 11 11 DC H42 H 1 6.42 0.01 . 2 . . . . . . . . 5714 2
100 . 2 2 11 11 DC H5 H 1 5.07 0.01 . 1 . . . . . . . . 5714 2
101 . 2 2 11 11 DC H6 H 1 7.18 0.01 . 1 . . . . . . . . 5714 2
102 . 2 2 11 11 DC H1' H 1 5.95 0.01 . 1 . . . . . . . . 5714 2
103 . 2 2 11 11 DC H2' H 1 1.98 0.01 . 1 . . . . . . . . 5714 2
104 . 2 2 11 11 DC H2'' H 1 2.02 0.01 . 1 . . . . . . . . 5714 2
105 . 2 2 11 11 DC H3' H 1 4.32 0.01 . 1 . . . . . . . . 5714 2
106 . 2 2 11 11 DC H5' H 1 3.88 0.01 . 2 . . . . . . . . 5714 2
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