data_34611
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 34611
_Entry.Title
;
Three-quartet c-kit2 G-quadruplex stabilized by a pyrene conjugate
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2021-03-16
_Entry.Accession_date 2021-03-16
_Entry.Last_release_date 2021-04-14
_Entry.Original_release_date 2021-04-14
_Entry.Origination author
_Entry.Format_name .
_Entry.NMR_STAR_version 3.2.14.0
_Entry.NMR_STAR_dict_location .
_Entry.Original_NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype 'SOLUTION NMR'
_Entry.Source_data_format .
_Entry.Source_data_format_version .
_Entry.Generated_software_name .
_Entry.Generated_software_version .
_Entry.Generated_software_ID .
_Entry.Generated_software_label .
_Entry.Generated_date .
_Entry.DOI .
_Entry.UUID .
_Entry.Related_coordinate_file_name .
_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.ORCID
_Entry_author.Entry_ID
1 K. Peterkova K. . . . 34611
2 I. Durnik I. . . . 34611
3 R. Marek R. . . . 34611
4 J. Plavec J. . . . 34611
5 P. Podbevsek P. . . . 34611
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
DNA . 34611
G-quadruplex . 34611
c-kit2 . 34611
pyrene . 34611
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 34611
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'13C chemical shifts' 32 34611
'1H chemical shifts' 134 34611
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 . . 2022-06-09 2021-03-16 update BMRB 'update entry citation' 34611
1 . . 2021-08-02 2021-03-16 original author 'original release' 34611
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 7NWD 'BMRB Entry Tracking System' 34611
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 34611
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 34365512
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
c-kit2 G-quadruplex stabilized via a covalent probe: exploring G-quartet asymmetry
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Nucleic Acids Res.'
_Citation.Journal_name_full 'Nucleic acids research'
_Citation.Journal_volume 49
_Citation.Journal_issue 15
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 1362-4962
_Citation.Journal_CSD 0353
_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 8947
_Citation.Page_last 8960
_Citation.Year 2021
_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.ORCID
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 K. Peterkova K. . . . 34611 1
2 I. Durnik I. . . . 34611 1
3 R. Marek R. . . . 34611 1
4 J. Plavec J. . . . 34611 1
5 P. Podbevsek P. . . . 34611 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 34611
_Assembly.ID 1
_Assembly.Name c-kit2_py1
_Assembly.BMRB_code .
_Assembly.Number_of_components 3
_Assembly.Organic_ligands .
_Assembly.Metal_ions 2
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic no
_Assembly.Thiol_state .
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
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 unit_1 1 $entity_1 A A yes . . . . . . 34611 1
2 unit_2 2 $entity_K B A no . . . . . . 34611 1
3 unit_3 2 $entity_K C A no . . . . . . 34611 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 34611
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name entity_1
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polydeoxyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code
;
XGGGCGGGCGCTAGGGAGGG
T
;
_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 yes
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 21
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic no
_Entity.Thiol_state 'not present'
_Entity.Src_method syn
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 6771.506
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
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 . UTB . 34611 1
2 . DG . 34611 1
3 . DG . 34611 1
4 . DG . 34611 1
5 . DC . 34611 1
6 . DG . 34611 1
7 . DG . 34611 1
8 . DG . 34611 1
9 . DC . 34611 1
10 . DG . 34611 1
11 . DC . 34611 1
12 . DT . 34611 1
13 . DA . 34611 1
14 . DG . 34611 1
15 . DG . 34611 1
16 . DG . 34611 1
17 . DA . 34611 1
18 . DG . 34611 1
19 . DG . 34611 1
20 . DG . 34611 1
21 . DT . 34611 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
. UTB 1 1 34611 1
. DG 2 2 34611 1
. DG 3 3 34611 1
. DG 4 4 34611 1
. DC 5 5 34611 1
. DG 6 6 34611 1
. DG 7 7 34611 1
. DG 8 8 34611 1
. DC 9 9 34611 1
. DG 10 10 34611 1
. DC 11 11 34611 1
. DT 12 12 34611 1
. DA 13 13 34611 1
. DG 14 14 34611 1
. DG 15 15 34611 1
. DG 16 16 34611 1
. DA 17 17 34611 1
. DG 18 18 34611 1
. DG 19 19 34611 1
. DG 20 20 34611 1
. DT 21 21 34611 1
stop_
save_
save_entity_K
_Entity.Sf_category entity
_Entity.Sf_framecode entity_K
_Entity.Entry_ID 34611
_Entity.ID 2
_Entity.BMRB_code K
_Entity.Name entity_K
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_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 K
_Entity.Nonpolymer_comp_label $chem_comp_K
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components 1
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight 39.098
_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
'POTASSIUM ION' BMRB 34611 2
stop_
loop_
_Entity_systematic_name.Name
_Entity_systematic_name.Naming_system
_Entity_systematic_name.Entry_ID
_Entity_systematic_name.Entity_ID
'POTASSIUM ION' BMRB 34611 2
K 'Three letter code' 34611 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 1 K $chem_comp_K 34611 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 34611
_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.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.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Details
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34611 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 34611
_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_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.Details
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34611 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_K
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_K
_Chem_comp.Entry_ID 34611
_Chem_comp.ID K
_Chem_comp.Provenance PDB
_Chem_comp.Name 'POTASSIUM ION'
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code K
_Chem_comp.PDB_code K
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 2020-07-10
_Chem_comp.Modified_date 2020-07-10
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code K
_Chem_comp.Number_atoms_all 1
_Chem_comp.Number_atoms_nh 1
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code InChI=1S/K/q+1
_Chem_comp.Mon_nstd_flag no
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 1
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula K
_Chem_comp.Formula_weight 39.098
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details .
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
InChI=1S/K/q+1 InChI InChI 1.03 34611 K
NPYPAHLBTDXSSS-UHFFFAOYSA-N InChIKey InChI 1.03 34611 K
[K+] SMILES ACDLabs 10.04 34611 K
[K+] SMILES CACTVS 3.341 34611 K
[K+] SMILES 'OpenEye OEToolkits' 1.5.0 34611 K
[K+] SMILES_CANONICAL CACTVS 3.341 34611 K
[K+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34611 K
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
potassium 'SYSTEMATIC NAME' ACDLabs 10.04 34611 K
'potassium(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34611 K
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
K K K K . K . . N 1 . . . 1 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34611 K
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 34611
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '1.0 mM c-kit2_py1, 5 mM potassium phosphate, 20 mM potassion chloride, 90% H2O/10% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '90% H2O/10% D2O'
_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 c-kit2_py1 'natural abundance' 1 $assembly 1 $entity_1 . . 1.0 . . mM 0.1 . . . 34611 1
2 'potassium phosphate' 'natural abundance' . . . . . . 5 . . mM 0.5 . . . 34611 1
3 'potassion chloride' 'natural abundance' . . . . . . 20 . . mM 1.0 . . . 34611 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_conditions_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_conditions_1
_Sample_condition_list.Entry_ID 34611
_Sample_condition_list.ID 1
_Sample_condition_list.Name .
_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' 25 . mM 34611 1
pH 7.0 . pH 34611 1
pressure 1 . atm 34611 1
temperature 298 . K 34611 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 34611
_Software.ID 1
_Software.Type .
_Software.Name TopSpin
_Software.Version 4.0.7
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 34611 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 34611 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 34611
_Software.ID 2
_Software.Type .
_Software.Name NMRFAM-SPARKY
_Software.Version .
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'National Magnetic Resonance Facility at Madison' . . 34611 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 34611 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 34611
_Software.ID 3
_Software.Type .
_Software.Name Amber
_Software.Version 16
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34611 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
refinement . 34611 3
'structure calculation' . 34611 3
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer_1
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_1
_NMR_spectrometer.Entry_ID 34611
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'Bruker AVANCE NEO 600 MHz NMR spectrometer'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 600
save_
save_NMR_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list
_NMR_spectrometer_list.Entry_ID 34611
_NMR_spectrometer_list.ID 1
_NMR_spectrometer_list.Name .
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 NMR_spectrometer_1 Bruker 'Bruker AVANCE NEO 600 MHz NMR spectrometer' . 600 . . . 34611 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 34611
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NUS_flag
_Experiment.Interleaved_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.Details
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34611 1
2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34611 1
stop_
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chem_shift_reference_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chem_shift_reference_1
_Chem_shift_reference.Entry_ID 34611
_Chem_shift_reference.ID 1
_Chem_shift_reference.Name .
_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.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
C 13 DSS 'methyl protons' . . . . ppm 0.0 external direct 0.251449530 . . . . . 34611 1
H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1 . . . . . 34611 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_assigned_chemical_shifts_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1
_Assigned_chem_shift_list.Entry_ID 34611
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Name .
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1
_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 '2D 1H-1H NOESY' . . . 34611 1
2 '2D 1H-13C HSQC' . . . 34611 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
_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 UTB H1' H 1 5.905 0.001 . 1 . . . . A 1 UTB H1' . 34611 1
2 . 1 . 1 1 1 UTB H2' H 1 2.621 0.001 . 1 . . . . A 1 UTB H2' . 34611 1
3 . 1 . 1 1 1 UTB H2'' H 1 2.091 0.002 . 1 . . . . A 1 UTB H2'' . 34611 1
4 . 1 . 1 1 1 UTB H3' H 1 4.697 0.000 . 1 . . . . A 1 UTB H3' . 34611 1
5 . 1 . 1 1 1 UTB H6 H 1 7.990 0.000 . 1 . . . . A 1 UTB H6 . 34611 1
6 . 1 . 1 1 1 UTB H12 H 1 8.348 0.001 . 1 . . . . A 1 UTB H12 . 34611 1
7 . 1 . 1 1 1 UTB H13 H 1 7.797 0.001 . 1 . . . . A 1 UTB H13 . 34611 1
8 . 1 . 1 1 1 UTB H14 H 1 7.670 0.001 . 1 . . . . A 1 UTB H14 . 34611 1
9 . 1 . 1 1 1 UTB H15 H 1 7.597 0.002 . 1 . . . . A 1 UTB H15 . 34611 1
10 . 1 . 1 1 1 UTB H16 H 1 7.846 0.000 . 1 . . . . A 1 UTB H16 . 34611 1
11 . 1 . 1 1 1 UTB H17 H 1 7.751 0.002 . 1 . . . . A 1 UTB H17 . 34611 1
12 . 1 . 1 1 1 UTB H18 H 1 7.566 0.000 . 1 . . . . A 1 UTB H18 . 34611 1
13 . 1 . 1 1 1 UTB H19 H 1 7.536 0.000 . 1 . . . . A 1 UTB H19 . 34611 1
14 . 1 . 1 1 1 UTB H20 H 1 7.656 0.000 . 1 . . . . A 1 UTB H20 . 34611 1
15 . 1 . 1 1 1 UTB C6 C 13 142.604 0.000 . 1 . . . . A 1 UTB C6 . 34611 1
16 . 1 . 1 1 1 UTB C14 C 13 124.020 0.000 . 1 . . . . A 1 UTB C14 . 34611 1
17 . 1 . 1 1 1 UTB C15 C 13 128.142 0.000 . 1 . . . . A 1 UTB C15 . 34611 1
18 . 1 . 1 1 1 UTB C18 C 13 124.994 0.000 . 1 . . . . A 1 UTB C18 . 34611 1
19 . 1 . 1 1 1 UTB C19 C 13 128.297 0.000 . 1 . . . . A 1 UTB C19 . 34611 1
20 . 1 . 1 1 1 UTB C22 C 13 125.098 0.000 . 1 . . . . A 1 UTB C22 . 34611 1
21 . 1 . 1 1 1 UTB C23 C 13 125.956 0.000 . 1 . . . . A 1 UTB C23 . 34611 1
22 . 1 . 1 1 1 UTB C25 C 13 125.287 0.000 . 1 . . . . A 1 UTB C25 . 34611 1
23 . 1 . 1 1 1 UTB C26 C 13 127.810 0.000 . 1 . . . . A 1 UTB C26 . 34611 1
24 . 1 . 1 1 1 UTB C27 C 13 126.663 0.000 . 1 . . . . A 1 UTB C27 . 34611 1
25 . 1 . 1 2 2 DG H1 H 1 11.889 0.001 . 1 . . . . A 2 DG H1 . 34611 1
26 . 1 . 1 2 2 DG H1' H 1 6.166 0.002 . 1 . . . . A 2 DG H1' . 34611 1
27 . 1 . 1 2 2 DG H2' H 1 3.081 0.001 . 1 . . . . A 2 DG H2' . 34611 1
28 . 1 . 1 2 2 DG H2'' H 1 2.826 0.002 . 1 . . . . A 2 DG H2'' . 34611 1
29 . 1 . 1 2 2 DG H3' H 1 4.992 0.000 . 1 . . . . A 2 DG H3' . 34611 1
30 . 1 . 1 2 2 DG H8 H 1 8.158 0.001 . 1 . . . . A 2 DG H8 . 34611 1
31 . 1 . 1 2 2 DG C8 C 13 135.35 0.000 . 1 . . . . A 2 DG C8 . 34611 1
32 . 1 . 1 3 3 DG H1 H 1 11.168 0.000 . 1 . . . . A 3 DG H1 . 34611 1
33 . 1 . 1 3 3 DG H1' H 1 6.198 0.002 . 1 . . . . A 3 DG H1' . 34611 1
34 . 1 . 1 3 3 DG H2' H 1 2.934 0.002 . 1 . . . . A 3 DG H2' . 34611 1
35 . 1 . 1 3 3 DG H2'' H 1 2.660 0.000 . 1 . . . . A 3 DG H2'' . 34611 1
36 . 1 . 1 3 3 DG H3' H 1 5.003 0.000 . 1 . . . . A 3 DG H3' . 34611 1
37 . 1 . 1 3 3 DG H8 H 1 7.757 0.001 . 1 . . . . A 3 DG H8 . 34611 1
38 . 1 . 1 3 3 DG C8 C 13 134.606 0.000 . 1 . . . . A 3 DG C8 . 34611 1
39 . 1 . 1 4 4 DG H1 H 1 11.096 0.001 . 1 . . . . A 4 DG H1 . 34611 1
40 . 1 . 1 4 4 DG H1' H 1 6.391 0.000 . 1 . . . . A 4 DG H1' . 34611 1
41 . 1 . 1 4 4 DG H2' H 1 2.527 0.001 . 1 . . . . A 4 DG H2' . 34611 1
42 . 1 . 1 4 4 DG H2'' H 1 2.635 0.002 . 1 . . . . A 4 DG H2'' . 34611 1
43 . 1 . 1 4 4 DG H3' H 1 5.075 0.001 . 1 . . . . A 4 DG H3' . 34611 1
44 . 1 . 1 4 4 DG H8 H 1 7.719 0.000 . 1 . . . . A 4 DG H8 . 34611 1
45 . 1 . 1 4 4 DG C8 C 13 135.306 0.000 . 1 . . . . A 4 DG C8 . 34611 1
46 . 1 . 1 5 5 DC H1' H 1 6.489 0.000 . 1 . . . . A 5 DC H1' . 34611 1
47 . 1 . 1 5 5 DC H2' H 1 2.743 0.001 . 1 . . . . A 5 DC H2' . 34611 1
48 . 1 . 1 5 5 DC H2'' H 1 2.406 0.000 . 1 . . . . A 5 DC H2'' . 34611 1
49 . 1 . 1 5 5 DC H3' H 1 5.092 0.000 . 1 . . . . A 5 DC H3' . 34611 1
50 . 1 . 1 5 5 DC H5 H 1 6.177 0.000 . 1 . . . . A 5 DC H5 . 34611 1
51 . 1 . 1 5 5 DC H6 H 1 8.017 0.000 . 1 . . . . A 5 DC H6 . 34611 1
52 . 1 . 1 5 5 DC C6 C 13 141.509 0.000 . 1 . . . . A 5 DC C6 . 34611 1
53 . 1 . 1 6 6 DG H1 H 1 10.666 0.003 . 1 . . . . A 6 DG H1 . 34611 1
54 . 1 . 1 6 6 DG H1' H 1 6.133 0.001 . 1 . . . . A 6 DG H1' . 34611 1
55 . 1 . 1 6 6 DG H2' H 1 2.850 0.001 . 1 . . . . A 6 DG H2' . 34611 1
56 . 1 . 1 6 6 DG H2'' H 1 2.422 0.002 . 1 . . . . A 6 DG H2'' . 34611 1
57 . 1 . 1 6 6 DG H3' H 1 5.117 0.000 . 1 . . . . A 6 DG H3' . 34611 1
58 . 1 . 1 6 6 DG H8 H 1 7.970 0.003 . 1 . . . . A 6 DG H8 . 34611 1
59 . 1 . 1 6 6 DG C8 C 13 134.479 0.000 . 1 . . . . A 6 DG C8 . 34611 1
60 . 1 . 1 7 7 DG H1 H 1 11.292 0.001 . 1 . . . . A 7 DG H1 . 34611 1
61 . 1 . 1 7 7 DG H1' H 1 5.984 0.001 . 1 . . . . A 7 DG H1' . 34611 1
62 . 1 . 1 7 7 DG H2' H 1 2.703 0.002 . 1 . . . . A 7 DG H2' . 34611 1
63 . 1 . 1 7 7 DG H2'' H 1 2.631 0.002 . 1 . . . . A 7 DG H2'' . 34611 1
64 . 1 . 1 7 7 DG H3' H 1 4.983 0.000 . 1 . . . . A 7 DG H3' . 34611 1
65 . 1 . 1 7 7 DG H8 H 1 7.863 0.000 . 1 . . . . A 7 DG H8 . 34611 1
66 . 1 . 1 7 7 DG C8 C 13 135.398 0.000 . 1 . . . . A 7 DG C8 . 34611 1
67 . 1 . 1 8 8 DG H1 H 1 11.197 0.003 . 1 . . . . A 8 DG H1 . 34611 1
68 . 1 . 1 8 8 DG H1' H 1 6.259 0.000 . 1 . . . . A 8 DG H1' . 34611 1
69 . 1 . 1 8 8 DG H2' H 1 2.287 0.000 . 1 . . . . A 8 DG H2' . 34611 1
70 . 1 . 1 8 8 DG H2'' H 1 2.441 0.002 . 1 . . . . A 8 DG H2'' . 34611 1
71 . 1 . 1 8 8 DG H8 H 1 7.700 0.001 . 1 . . . . A 8 DG H8 . 34611 1
72 . 1 . 1 8 8 DG C8 C 13 135.213 0.000 . 1 . . . . A 8 DG C8 . 34611 1
73 . 1 . 1 9 9 DC H1' H 1 6.059 0.000 . 1 . . . . A 9 DC H1' . 34611 1
74 . 1 . 1 9 9 DC H2' H 1 2.303 0.000 . 1 . . . . A 9 DC H2' . 34611 1
75 . 1 . 1 9 9 DC H2'' H 1 1.769 0.001 . 1 . . . . A 9 DC H2'' . 34611 1
76 . 1 . 1 9 9 DC H3' H 1 4.618 0.000 . 1 . . . . A 9 DC H3' . 34611 1
77 . 1 . 1 9 9 DC H5 H 1 5.986 0.000 . 1 . . . . A 9 DC H5 . 34611 1
78 . 1 . 1 9 9 DC H6 H 1 7.526 0.000 . 1 . . . . A 9 DC H6 . 34611 1
79 . 1 . 1 9 9 DC C6 C 13 141.432 0.000 . 1 . . . . A 9 DC C6 . 34611 1
80 . 1 . 1 10 10 DG H1' H 1 6.055 0.001 . 1 . . . . A 10 DG H1' . 34611 1
81 . 1 . 1 10 10 DG H2' H 1 2.702 0.002 . 1 . . . . A 10 DG H2' . 34611 1
82 . 1 . 1 10 10 DG H2'' H 1 2.875 0.001 . 1 . . . . A 10 DG H2'' . 34611 1
83 . 1 . 1 10 10 DG H3' H 1 5.047 0.002 . 1 . . . . A 10 DG H3' . 34611 1
84 . 1 . 1 10 10 DG H8 H 1 7.965 0.001 . 1 . . . . A 10 DG H8 . 34611 1
85 . 1 . 1 10 10 DG C8 C 13 137.005 0.000 . 1 . . . . A 10 DG C8 . 34611 1
86 . 1 . 1 11 11 DC H1' H 1 6.314 0.001 . 1 . . . . A 11 DC H1' . 34611 1
87 . 1 . 1 11 11 DC H2' H 1 2.678 0.003 . 1 . . . . A 11 DC H2' . 34611 1
88 . 1 . 1 11 11 DC H2'' H 1 2.317 0.001 . 1 . . . . A 11 DC H2'' . 34611 1
89 . 1 . 1 11 11 DC H3' H 1 4.887 0.000 . 1 . . . . A 11 DC H3' . 34611 1
90 . 1 . 1 11 11 DC H5 H 1 6.103 0.000 . 1 . . . . A 11 DC H5 . 34611 1
91 . 1 . 1 11 11 DC H6 H 1 7.948 0.003 . 1 . . . . A 11 DC H6 . 34611 1
92 . 1 . 1 11 11 DC C6 C 13 141.906 0.000 . 1 . . . . A 11 DC C6 . 34611 1
93 . 1 . 1 12 12 DT H1' H 1 6.034 0.005 . 1 . . . . A 12 DT H1' . 34611 1
94 . 1 . 1 12 12 DT H2' H 1 2.177 0.000 . 1 . . . . A 12 DT H2' . 34611 1
95 . 1 . 1 12 12 DT H2'' H 1 1.694 0.001 . 1 . . . . A 12 DT H2'' . 34611 1
96 . 1 . 1 12 12 DT H6 H 1 7.491 0.000 . 1 . . . . A 12 DT H6 . 34611 1
97 . 1 . 1 12 12 DT H71 H 1 1.894 0.001 . 3 . . . . A 12 DT H71 . 34611 1
98 . 1 . 1 12 12 DT H72 H 1 1.894 0.001 . 3 . . . . A 12 DT H72 . 34611 1
99 . 1 . 1 12 12 DT H73 H 1 1.894 0.001 . 3 . . . . A 12 DT H73 . 34611 1
100 . 1 . 1 12 12 DT C6 C 13 136.733 0.000 . 1 . . . . A 12 DT C6 . 34611 1
101 . 1 . 1 13 13 DA H1' H 1 6.282 0.002 . 1 . . . . A 13 DA H1' . 34611 1
102 . 1 . 1 13 13 DA H2 H 1 7.882 0.000 . 1 . . . . A 13 DA H2 . 34611 1
103 . 1 . 1 13 13 DA H2' H 1 2.838 0.002 . 1 . . . . A 13 DA H2' . 34611 1
104 . 1 . 1 13 13 DA H2'' H 1 2.971 0.001 . 1 . . . . A 13 DA H2'' . 34611 1
105 . 1 . 1 13 13 DA H3' H 1 5.127 0.000 . 1 . . . . A 13 DA H3' . 34611 1
106 . 1 . 1 13 13 DA H8 H 1 8.243 0.001 . 1 . . . . A 13 DA H8 . 34611 1
107 . 1 . 1 13 13 DA C2 C 13 152.032 0.000 . 1 . . . . A 13 DA C2 . 34611 1
108 . 1 . 1 13 13 DA C8 C 13 139.183 0.000 . 1 . . . . A 13 DA C8 . 34611 1
109 . 1 . 1 14 14 DG H1 H 1 10.912 0.001 . 1 . . . . A 14 DG H1 . 34611 1
110 . 1 . 1 14 14 DG H1' H 1 6.173 0.002 . 1 . . . . A 14 DG H1' . 34611 1
111 . 1 . 1 14 14 DG H2' H 1 3.024 0.001 . 1 . . . . A 14 DG H2' . 34611 1
112 . 1 . 1 14 14 DG H2'' H 1 2.756 0.003 . 1 . . . . A 14 DG H2'' . 34611 1
113 . 1 . 1 14 14 DG H3' H 1 5.031 0.000 . 1 . . . . A 14 DG H3' . 34611 1
114 . 1 . 1 14 14 DG H8 H 1 7.993 0.001 . 1 . . . . A 14 DG H8 . 34611 1
115 . 1 . 1 14 14 DG C8 C 13 134.529 0.000 . 1 . . . . A 14 DG C8 . 34611 1
116 . 1 . 1 15 15 DG H1 H 1 11.095 0.001 . 1 . . . . A 15 DG H1 . 34611 1
117 . 1 . 1 15 15 DG H1' H 1 6.141 0.004 . 1 . . . . A 15 DG H1' . 34611 1
118 . 1 . 1 15 15 DG H2' H 1 2.41 0.000 . 1 . . . . A 15 DG H2' . 34611 1
119 . 1 . 1 15 15 DG H2'' H 1 2.903 0.003 . 1 . . . . A 15 DG H2'' . 34611 1
120 . 1 . 1 15 15 DG H3' H 1 5.027 0.000 . 1 . . . . A 15 DG H3' . 34611 1
121 . 1 . 1 15 15 DG H8 H 1 7.697 0.000 . 1 . . . . A 15 DG H8 . 34611 1
122 . 1 . 1 15 15 DG C8 C 13 134.694 0.000 . 1 . . . . A 15 DG C8 . 34611 1
123 . 1 . 1 16 16 DG H1 H 1 11.000 0.001 . 1 . . . . A 16 DG H1 . 34611 1
124 . 1 . 1 16 16 DG H1' H 1 6.402 0.000 . 1 . . . . A 16 DG H1' . 34611 1
125 . 1 . 1 16 16 DG H2' H 1 2.529 0.000 . 1 . . . . A 16 DG H2' . 34611 1
126 . 1 . 1 16 16 DG H2'' H 1 2.635 0.002 . 1 . . . . A 16 DG H2'' . 34611 1
127 . 1 . 1 16 16 DG H3' H 1 5.074 0.001 . 1 . . . . A 16 DG H3' . 34611 1
128 . 1 . 1 16 16 DG H8 H 1 7.719 0.000 . 1 . . . . A 16 DG H8 . 34611 1
129 . 1 . 1 16 16 DG C8 C 13 135.307 0.000 . 1 . . . . A 16 DG C8 . 34611 1
130 . 1 . 1 17 17 DA H1' H 1 6.676 0.000 . 1 . . . . A 17 DA H1' . 34611 1
131 . 1 . 1 17 17 DA H2 H 1 8.313 0.000 . 1 . . . . A 17 DA H2 . 34611 1
132 . 1 . 1 17 17 DA H2' H 1 2.917 0.001 . 2 . . . . A 17 DA H2' . 34611 1
133 . 1 . 1 17 17 DA H2'' H 1 2.917 0.001 . 2 . . . . A 17 DA H2'' . 34611 1
134 . 1 . 1 17 17 DA H3' H 1 5.217 0.002 . 1 . . . . A 17 DA H3' . 34611 1
135 . 1 . 1 17 17 DA H8 H 1 8.522 0.000 . 1 . . . . A 17 DA H8 . 34611 1
136 . 1 . 1 17 17 DA C2 C 13 152.69 0.000 . 1 . . . . A 17 DA C2 . 34611 1
137 . 1 . 1 17 17 DA C8 C 13 139.81 0.000 . 1 . . . . A 17 DA C8 . 34611 1
138 . 1 . 1 18 18 DG H1 H 1 11.663 0.001 . 1 . . . . A 18 DG H1 . 34611 1
139 . 1 . 1 18 18 DG H1' H 1 6.124 0.004 . 1 . . . . A 18 DG H1' . 34611 1
140 . 1 . 1 18 18 DG H2' H 1 2.855 0.000 . 1 . . . . A 18 DG H2' . 34611 1
141 . 1 . 1 18 18 DG H2'' H 1 2.399 0.001 . 1 . . . . A 18 DG H2'' . 34611 1
142 . 1 . 1 18 18 DG H3' H 1 5.149 0.001 . 1 . . . . A 18 DG H3' . 34611 1
143 . 1 . 1 18 18 DG H8 H 1 7.823 0.001 . 1 . . . . A 18 DG H8 . 34611 1
144 . 1 . 1 18 18 DG C8 C 13 134.323 0.000 . 1 . . . . A 18 DG C8 . 34611 1
145 . 1 . 1 19 19 DG H1 H 1 11.490 0.001 . 1 . . . . A 19 DG H1 . 34611 1
146 . 1 . 1 19 19 DG H1' H 1 6.054 0.002 . 1 . . . . A 19 DG H1' . 34611 1
147 . 1 . 1 19 19 DG H2' H 1 2.697 0.000 . 1 . . . . A 19 DG H2' . 34611 1
148 . 1 . 1 19 19 DG H3' H 1 5.063 0.000 . 1 . . . . A 19 DG H3' . 34611 1
149 . 1 . 1 19 19 DG H8 H 1 7.915 0.000 . 1 . . . . A 19 DG H8 . 34611 1
150 . 1 . 1 19 19 DG C8 C 13 135.369 0.000 . 1 . . . . A 19 DG C8 . 34611 1
151 . 1 . 1 20 20 DG H1 H 1 11.222 0.001 . 1 . . . . A 20 DG H1 . 34611 1
152 . 1 . 1 20 20 DG H1' H 1 6.22 0.000 . 1 . . . . A 20 DG H1' . 34611 1
153 . 1 . 1 20 20 DG H2' H 1 2.767 0.001 . 1 . . . . A 20 DG H2' . 34611 1
154 . 1 . 1 20 20 DG H2'' H 1 2.583 0.001 . 1 . . . . A 20 DG H2'' . 34611 1
155 . 1 . 1 20 20 DG H3' H 1 4.870 0.002 . 1 . . . . A 20 DG H3' . 34611 1
156 . 1 . 1 20 20 DG H8 H 1 7.660 0.000 . 1 . . . . A 20 DG H8 . 34611 1
157 . 1 . 1 20 20 DG C8 C 13 134.427 0.000 . 1 . . . . A 20 DG C8 . 34611 1
158 . 1 . 1 21 21 DT H1' H 1 5.892 0.000 . 1 . . . . A 21 DT H1' . 34611 1
159 . 1 . 1 21 21 DT H2' H 1 2.047 0.003 . 2 . . . . A 21 DT H2' . 34611 1
160 . 1 . 1 21 21 DT H2'' H 1 2.047 0.003 . 2 . . . . A 21 DT H2'' . 34611 1
161 . 1 . 1 21 21 DT H3' H 1 4.411 0.000 . 1 . . . . A 21 DT H3' . 34611 1
162 . 1 . 1 21 21 DT H6 H 1 7.128 0.000 . 1 . . . . A 21 DT H6 . 34611 1
163 . 1 . 1 21 21 DT H71 H 1 1.471 0.000 . 3 . . . . A 21 DT H71 . 34611 1
164 . 1 . 1 21 21 DT H72 H 1 1.471 0.000 . 3 . . . . A 21 DT H72 . 34611 1
165 . 1 . 1 21 21 DT H73 H 1 1.471 0.000 . 3 . . . . A 21 DT H73 . 34611 1
166 . 1 . 1 21 21 DT C6 C 13 135.757 0.000 . 1 . . . . A 21 DT C6 . 34611 1
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