data_34714
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 34714
_Entry.Title
;
Phen-DC3 intercalation causes hybrid-to-antiparallel transformation of human telomeric DNA G-quadruplex
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2022-03-21
_Entry.Accession_date 2022-03-21
_Entry.Last_release_date 2022-03-29
_Entry.Original_release_date 2022-03-29
_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 A. Ghosh A. . . . 34714
2 M. Trajkovski M. . . . 34714
3 M. Teulade-Fichou M. P. . . 34714
4 V. Gabelica V. . . . 34714
5 J. Plavec J. . . . 34714
stop_
loop_
_Struct_keywords.Keywords
_Struct_keywords.Text
_Struct_keywords.Entry_ID
DNA . 34714
'G Quadruplex' . 34714
'Mass spectrometry' . 34714
'NMR spectroscopy' . 34714
'ligand intercalation' . 34714
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 1 34714
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 231 34714
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 . . 2023-02-09 2022-03-21 update BMRB 'update entry citation' 34714
1 . . 2022-08-26 2022-03-21 original author 'original release' 34714
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 7Z9L 'BMRB Entry Tracking System' 34714
stop_
save_
###############
# Citations #
###############
save_citation_1
_Citation.Sf_category citations
_Citation.Sf_framecode citation_1
_Citation.Entry_ID 34714
_Citation.ID 1
_Citation.Name .
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.PubMed_ID 35993443
_Citation.DOI .
_Citation.Full_citation .
_Citation.Title
;
Phen-DC3 Induces Refolding of Human Telomeric DNA into a Chair-Type Antiparallel G-Quadruplex through Ligand Intercalation
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.'
_Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)'
_Citation.Journal_volume 61
_Citation.Journal_issue 40
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 1521-3773
_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 e202207384
_Citation.Page_last e202207384
_Citation.Year 2022
_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 A. Ghosh A. . . . 34714 1
2 M. Trajkovski M. . . . 34714 1
3 M. Teulade-Fichou M. P. . . 34714 1
4 V. Gabelica V. . . . 34714 1
5 J. Plavec J. . . . 34714 1
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID 34714
_Assembly.ID 1
_Assembly.Name "DNA (5'-D(*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*GP*TP*TP*AP*GP*GP*G)-3')"
_Assembly.BMRB_code .
_Assembly.Number_of_components 2
_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 .
_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 . . . . . . 34714 1
2 unit_2 2 $entity_PQ3 B A no . . . . . . 34714 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_entity_1
_Entity.Sf_category entity
_Entity.Sf_framecode entity_1
_Entity.Entry_ID 34714
_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
;
TAGGGTTAGGGTTAGGGTTA
GGG
;
_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 no
_Entity.Nstd_chirality .
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 23
_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 7287.690
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details
;
The DNA is bound to a small molecule named N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide(Phen-DC3).
Three letter code (PQ3).
;
_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 . DT . 34714 1
2 . DA . 34714 1
3 . DG . 34714 1
4 . DG . 34714 1
5 . DG . 34714 1
6 . DT . 34714 1
7 . DT . 34714 1
8 . DA . 34714 1
9 . DG . 34714 1
10 . DG . 34714 1
11 . DG . 34714 1
12 . DT . 34714 1
13 . DT . 34714 1
14 . DA . 34714 1
15 . DG . 34714 1
16 . DG . 34714 1
17 . DG . 34714 1
18 . DT . 34714 1
19 . DT . 34714 1
20 . DA . 34714 1
21 . DG . 34714 1
22 . DG . 34714 1
23 . DG . 34714 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
. DT 1 1 34714 1
. DA 2 2 34714 1
. DG 3 3 34714 1
. DG 4 4 34714 1
. DG 5 5 34714 1
. DT 6 6 34714 1
. DT 7 7 34714 1
. DA 8 8 34714 1
. DG 9 9 34714 1
. DG 10 10 34714 1
. DG 11 11 34714 1
. DT 12 12 34714 1
. DT 13 13 34714 1
. DA 14 14 34714 1
. DG 15 15 34714 1
. DG 16 16 34714 1
. DG 17 17 34714 1
. DT 18 18 34714 1
. DT 19 19 34714 1
. DA 20 20 34714 1
. DG 21 21 34714 1
. DG 22 22 34714 1
. DG 23 23 34714 1
stop_
save_
save_entity_PQ3
_Entity.Sf_category entity
_Entity.Sf_framecode entity_PQ3
_Entity.Entry_ID 34714
_Entity.ID 2
_Entity.BMRB_code PQ3
_Entity.Name entity_PQ3
_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 PQ3
_Entity.Nonpolymer_comp_label $chem_comp_PQ3
_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 550.609
_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
N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide BMRB 34714 2
stop_
loop_
_Entity_systematic_name.Name
_Entity_systematic_name.Naming_system
_Entity_systematic_name.Entry_ID
_Entity_systematic_name.Entity_ID
N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide BMRB 34714 2
PQ3 'Three letter code' 34714 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 PQ3 $chem_comp_PQ3 34714 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 34714
_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 . . . . . . . . . . . . . 34714 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 34714
_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' . . . . . . . . . . . . . . . . 34714 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_PQ3
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_PQ3
_Chem_comp.Entry_ID 34714
_Chem_comp.ID PQ3
_Chem_comp.Provenance PDB
_Chem_comp.Name N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
_Chem_comp.Type NON-POLYMER
_Chem_comp.BMRB_code PQ3
_Chem_comp.PDB_code PQ3
_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 PQ3
_Chem_comp.Number_atoms_all 68
_Chem_comp.Number_atoms_nh 42
_Chem_comp.Atom_nomenclature_source .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code
;
InChI=1S/C34H26N6O2/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26/h3-20H,1-2H3,(H,35,41)(H,36,42)
;
_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 Phen-DC3
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C34 H26 N6 O2'
_Chem_comp.Formula_weight 550.609
_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 Corina
_Chem_comp.Ideal_coordinates_missing_flag yes
_Chem_comp.Model_coordinates_db_code 2MGN
_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
C[N]1=CC(=Cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)NC6=Cc7ccccc7[N](=C6)C SMILES 'OpenEye OEToolkits' 1.7.6 34714 PQ3
C[N]1=CC(=Cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)NC6=Cc7ccccc7[N](=C6)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34714 PQ3
Cn1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6n(C)c5)cc7ccccc17 SMILES CACTVS 3.385 34714 PQ3
Cn1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6n(C)c5)cc7ccccc17 SMILES_CANONICAL CACTVS 3.385 34714 PQ3
;
InChI=1S/C34H26N6O2/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26/h3-20H,1-2H3,(H,35,41)(H,36,42)
;
InChI InChI 1.03 34714 PQ3
TXHVLDXCHPTTDG-UHFFFAOYSA-N InChIKey InChI 1.03 34714 PQ3
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
N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34714 PQ3
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
C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 34.088 . 45.281 . 30.091 . . . . 1 . 34714 PQ3
C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 34.792 . 45.141 . 31.286 . . . . 2 . 34714 PQ3
C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 32.780 . 45.733 . 30.124 . . . . 3 . 34714 PQ3
C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 32.221 . 46.091 . 31.348 . . . . 4 . 34714 PQ3
C17 C17 C17 C17 . C . . N 0 . . . 1 Y N . . . . 32.979 . 45.990 . 32.534 . . . . 5 . 34714 PQ3
C17' C17' C17' C17' . C . . N 0 . . . 0 Y N . . . . 32.395 . 46.420 . 33.753 . . . . 6 . 34714 PQ3
C2' C2' C2' C2' . C . . N 0 . . . 1 Y N . . . . 31.068 . 46.900 . 33.738 . . . . 7 . 34714 PQ3
C1 C1 C1 C1 . C . . N 0 . . . 1 Y N . . . . 30.907 . 46.546 . 31.364 . . . . 8 . 34714 PQ3
C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 40.841 . 42.108 . 30.959 . . . . 9 . 34714 PQ3
C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . 41.710 . 43.261 . 35.860 . . . . 10 . 34714 PQ3
C5' C5' C5' C5' . C . . N 0 . . . 1 Y N . . . . 32.480 . 46.752 . 36.092 . . . . 11 . 34714 PQ3
C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 36.188 . 44.566 . 31.245 . . . . 12 . 34714 PQ3
C1' C1' C1' C1' . C . . N 0 . . . 1 Y N . . . . 30.331 . 46.950 . 32.557 . . . . 13 . 34714 PQ3
C3' C3' C3' C3' . C . . N 0 . . . 1 Y N . . . . 30.455 . 47.308 . 34.921 . . . . 14 . 34714 PQ3
C4' C4' C4' C4' . C . . N 0 . . . 1 Y N . . . . 31.170 . 47.233 . 36.107 . . . . 15 . 34714 PQ3
C6' C6' C6' C6' . C . . N 0 . . . 1 N N . . . . 33.225 . 46.627 . 37.402 . . . . 16 . 34714 PQ3
C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 42.349 . 42.421 . 34.953 . . . . 17 . 34714 PQ3
C7' C7' C7' C7' . C . . N 0 . . . 1 Y N . . . . 35.415 . 45.880 . 38.403 . . . . 18 . 34714 PQ3
C16' C16' C16' C16' . C . . N 0 . . . 0 Y N . . . . 36.519 . 45.068 . 38.164 . . . . 19 . 34714 PQ3
C15' C15' C15' C15' . C . . N 0 . . . 0 Y N . . . . 37.451 . 44.860 . 39.181 . . . . 20 . 34714 PQ3
C10' C10' C10' C10' . C . . N 0 . . . 0 Y N . . . . 37.238 . 45.414 . 40.454 . . . . 21 . 34714 PQ3
C8' C8' C8' C8' . C . . N 0 . . . 1 Y N . . . . 35.263 . 46.433 . 39.680 . . . . 22 . 34714 PQ3
C14' C14' C14' C14' . C . . N 0 . . . 0 Y N . . . . 38.596 . 44.099 . 38.937 . . . . 23 . 34714 PQ3
C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . 41.799 . 42.208 . 33.692 . . . . 24 . 34714 PQ3
C11' C11' C11' C11' . C . . N 0 . . . 0 Y N . . . . 38.208 . 45.241 . 41.450 . . . . 25 . 34714 PQ3
C13' C13' C13' C13' . C . . N 0 . . . 0 Y N . . . . 39.547 . 43.918 . 39.940 . . . . 26 . 34714 PQ3
C12' C12' C12' C12' . C . . N 0 . . . 0 Y N . . . . 39.357 . 44.497 . 41.193 . . . . 27 . 34714 PQ3
C14 C14 C14 C14 . C . . N 0 . . . 1 Y N . . . . 40.505 . 43.870 . 35.515 . . . . 28 . 34714 PQ3
C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 38.089 . 43.877 . 32.740 . . . . 29 . 34714 PQ3
C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 38.769 . 43.041 . 31.851 . . . . 30 . 34714 PQ3
C16 C16 C16 C16 . C . . N 0 . . . 1 Y N . . . . 38.688 . 44.186 . 33.955 . . . . 31 . 34714 PQ3
C15 C15 C15 C15 . C . . N 0 . . . 1 Y N . . . . 39.926 . 43.626 . 34.268 . . . . 32 . 34714 PQ3
C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . 40.583 . 42.807 . 33.335 . . . . 33 . 34714 PQ3
C9' C9' C9' C9' . C . . N 0 . . . 1 N N . . . . 35.553 . 46.211 . 42.095 . . . . 34 . 34714 PQ3
N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 34.247 . 45.480 . 32.490 . . . . 35 . 34714 PQ3
N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 36.785 . 44.404 . 32.446 . . . . 36 . 34714 PQ3
N3' N3' N3' N3' . N . . N 0 . . . 1 Y N . . . . 36.064 . 46.070 . 40.724 . . . . 37 . 34714 PQ3
N2' N2' N2' N2' . N . . N 0 . . . 1 N N . . . . 34.483 . 46.132 . 37.335 . . . . 38 . 34714 PQ3
N1' N1' N1' N1' . N . . N 0 . . . 1 Y N . . . . 33.083 . 46.358 . 34.936 . . . . 39 . 34714 PQ3
N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 40.045 . 42.620 . 32.085 . . . . 40 . 34714 PQ3
O1' O1' O1' O1' . O . . N 0 . . . 1 N N . . . . 32.725 . 46.946 . 38.463 . . . . 41 . 34714 PQ3
O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 36.742 . 44.240 . 30.214 . . . . 42 . 34714 PQ3
HH HH HH HH . H . . N 0 . . . 1 N N . . . . 34.558 . 45.039 . 29.149 . . . . 43 . 34714 PQ3
HJ HJ HJ HJ . H . . N 0 . . . 1 N N . . . . 32.202 . 45.807 . 29.215 . . . . 44 . 34714 PQ3
HK HK HK HK . H . . N 0 . . . 1 N N . . . . 30.337 . 46.584 . 30.448 . . . . 45 . 34714 PQ3
HI1 HI1 HI1 HI1 . H . . N 0 . . . 1 N N . . . . 41.838 . 41.814 . 31.318 . . . . 46 . 34714 PQ3
HI2 HI2 HI2 HI2 . H . . N 0 . . . 1 N N . . . . 40.336 . 41.234 . 30.521 . . . . 47 . 34714 PQ3
HI3 HI3 HI3 HI3 . H . . N 0 . . . 1 N N . . . . 40.943 . 42.893 . 30.196 . . . . 48 . 34714 PQ3
HE HE HE HE . H . . N 0 . . . 1 N N . . . . 42.148 . 43.441 . 36.831 . . . . 49 . 34714 PQ3
HK' HK' HK' HK' . H . . N 0 . . . 1 N N . . . . 29.311 . 47.304 . 32.572 . . . . 50 . 34714 PQ3
HJ' HJ' HJ' HJ' . H . . N 0 . . . 1 N N . . . . 29.440 . 47.677 . 34.914 . . . . 51 . 34714 PQ3
HH' HH' HH' HH' . H . . N 0 . . . 1 N N . . . . 30.716 . 47.545 . 37.036 . . . . 52 . 34714 PQ3
HF HF HF HF . H . . N 0 . . . 1 N N . . . . 43.273 . 41.934 . 35.228 . . . . 53 . 34714 PQ3
HB' HB' HB' HB' . H . . N 0 . . . 1 N N . . . . 36.653 . 44.602 . 37.199 . . . . 54 . 34714 PQ3
HC' HC' HC' HC' . H . . N 0 . . . 1 N N . . . . 34.489 . 47.168 . 39.844 . . . . 55 . 34714 PQ3
HD' HD' HD' HD' . H . . N 0 . . . 1 N N . . . . 38.745 . 43.649 . 37.967 . . . . 56 . 34714 PQ3
HG HG HG HG . H . . N 0 . . . 1 N N . . . . 42.313 . 41.576 . 32.983 . . . . 57 . 34714 PQ3
HG' HG' HG' HG' . H . . N 0 . . . 1 N N . . . . 38.064 . 45.687 . 42.423 . . . . 58 . 34714 PQ3
HE' HE' HE' HE' . H . . N 0 . . . 1 N N . . . . 40.431 . 43.329 . 39.746 . . . . 59 . 34714 PQ3
HF' HF' HF' HF' . H . . N 0 . . . 1 N N . . . . 40.101 . 44.369 . 41.965 . . . . 60 . 34714 PQ3
HD HD HD HD . H . . N 0 . . . 1 N N . . . . 40.017 . 44.533 . 36.214 . . . . 61 . 34714 PQ3
HC HC HC HC . H . . N 0 . . . 1 N N . . . . 38.269 . 42.718 . 30.950 . . . . 62 . 34714 PQ3
HB HB HB HB . H . . N 0 . . . 1 N N . . . . 38.200 . 44.853 . 34.650 . . . . 63 . 34714 PQ3
HI2' HI2' HI2' HI2' . H . . N 0 . . . 0 N N . . . . 36.320 . 45.876 . 42.809 . . . . 64 . 34714 PQ3
HI3' HI3' HI3' HI3' . H . . N 0 . . . 0 N N . . . . 35.308 . 47.266 . 42.288 . . . . 65 . 34714 PQ3
HI1' HI1' HI1' HI1' . H . . N 0 . . . 0 N N . . . . 34.648 . 45.597 . 42.214 . . . . 66 . 34714 PQ3
HA HA HA HA . H . . N 0 . . . 1 N N . . . . 36.246 . 44.690 . 33.238 . . . . 67 . 34714 PQ3
HA' HA' HA' HA' . H . . N 0 . . . 1 N N . . . . 34.810 . 45.911 . 36.416 . . . . 68 . 34714 PQ3
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . DOUB C4 C3 Y N 1 . 34714 PQ3
2 . SING C4 C5 Y N 2 . 34714 PQ3
3 . SING C3 C2 Y N 3 . 34714 PQ3
4 . DOUB O1 C6 N N 4 . 34714 PQ3
5 . SING C9 N3 N N 5 . 34714 PQ3
6 . SING C6 C5 N N 6 . 34714 PQ3
7 . SING C6 N2 N N 7 . 34714 PQ3
8 . DOUB C5 N1 Y N 8 . 34714 PQ3
9 . DOUB C2 C1 Y N 9 . 34714 PQ3
10 . SING C2 C17 Y N 10 . 34714 PQ3
11 . SING C1 C1' Y N 11 . 34714 PQ3
12 . DOUB C8 N3 Y N 12 . 34714 PQ3
13 . SING C8 C7 Y N 13 . 34714 PQ3
14 . SING N3 C10 Y N 14 . 34714 PQ3
15 . SING N2 C7 N N 15 . 34714 PQ3
16 . SING N1 C17 Y N 16 . 34714 PQ3
17 . DOUB C17 C17' Y N 17 . 34714 PQ3
18 . DOUB C1' C2' Y N 18 . 34714 PQ3
19 . DOUB C7 C16 Y N 19 . 34714 PQ3
20 . DOUB C10 C11 Y N 20 . 34714 PQ3
21 . SING C10 C15 Y N 21 . 34714 PQ3
22 . SING C11 C12 Y N 22 . 34714 PQ3
23 . SING C2' C17' Y N 23 . 34714 PQ3
24 . SING C2' C3' Y N 24 . 34714 PQ3
25 . SING C17' N1' Y N 25 . 34714 PQ3
26 . SING C16 C15 Y N 26 . 34714 PQ3
27 . DOUB C15 C14 Y N 27 . 34714 PQ3
28 . DOUB C3' C4' Y N 28 . 34714 PQ3
29 . DOUB N1' C5' Y N 29 . 34714 PQ3
30 . DOUB C12 C13 Y N 30 . 34714 PQ3
31 . SING C14 C13 Y N 31 . 34714 PQ3
32 . SING C5' C4' Y N 32 . 34714 PQ3
33 . SING C5' C6' N N 33 . 34714 PQ3
34 . SING N2' C6' N N 34 . 34714 PQ3
35 . SING N2' C7' N N 35 . 34714 PQ3
36 . DOUB C6' O1' N N 36 . 34714 PQ3
37 . DOUB C16' C7' Y N 37 . 34714 PQ3
38 . SING C16' C15' Y N 38 . 34714 PQ3
39 . SING C7' C8' Y N 39 . 34714 PQ3
40 . DOUB C14' C15' Y N 40 . 34714 PQ3
41 . SING C14' C13' Y N 41 . 34714 PQ3
42 . SING C15' C10' Y N 42 . 34714 PQ3
43 . DOUB C8' N3' Y N 43 . 34714 PQ3
44 . DOUB C13' C12' Y N 44 . 34714 PQ3
45 . SING C10' N3' Y N 45 . 34714 PQ3
46 . DOUB C10' C11' Y N 46 . 34714 PQ3
47 . SING N3' C9' N N 47 . 34714 PQ3
48 . SING C12' C11' Y N 48 . 34714 PQ3
49 . SING C4 HH N N 49 . 34714 PQ3
50 . SING C3 HJ N N 50 . 34714 PQ3
51 . SING C1 HK N N 51 . 34714 PQ3
52 . SING C9 HI1 N N 52 . 34714 PQ3
53 . SING C9 HI2 N N 53 . 34714 PQ3
54 . SING C9 HI3 N N 54 . 34714 PQ3
55 . SING C13 HE N N 55 . 34714 PQ3
56 . SING C1' HK' N N 56 . 34714 PQ3
57 . SING C3' HJ' N N 57 . 34714 PQ3
58 . SING C4' HH' N N 58 . 34714 PQ3
59 . SING C12 HF N N 59 . 34714 PQ3
60 . SING C16' HB' N N 60 . 34714 PQ3
61 . SING C8' HC' N N 61 . 34714 PQ3
62 . SING C14' HD' N N 62 . 34714 PQ3
63 . SING C11 HG N N 63 . 34714 PQ3
64 . SING C11' HG' N N 64 . 34714 PQ3
65 . SING C13' HE' N N 65 . 34714 PQ3
66 . SING C12' HF' N N 66 . 34714 PQ3
67 . SING C14 HD N N 67 . 34714 PQ3
68 . SING C8 HC N N 68 . 34714 PQ3
69 . SING C16 HB N N 69 . 34714 PQ3
70 . SING C9' HI2' N N 70 . 34714 PQ3
71 . SING C9' HI3' N N 71 . 34714 PQ3
72 . SING C9' HI1' N N 72 . 34714 PQ3
73 . SING N2 HA N N 73 . 34714 PQ3
74 . SING N2' HA' N N 74 . 34714 PQ3
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 34714
_Sample.ID 1
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '200 uM 13C at guanine 23TAG, 95% H2O/5% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95% H2O/5% 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 23TAG '13C at guanine' . . 1 $entity_1 . . 200 . . uM . . . . 34714 1
2 KCl 'natural abundance' . . . . . . 70 . . mM . . . . 34714 1
3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34714 1
stop_
save_
save_sample_2
_Sample.Sf_category sample
_Sample.Sf_framecode sample_2
_Sample.Entry_ID 34714
_Sample.ID 2
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '200 uM 15N at guanine 23TAG, 95% H2O/5% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95% H2O/5% 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 23TAG '15N at guanine' . . 1 $entity_1 . . 200 . . uM . . . . 34714 2
2 KCl 'natural abundance' . . . . . . 70 . . mM . . . . 34714 2
3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34714 2
stop_
save_
save_sample_3
_Sample.Sf_category sample
_Sample.Sf_framecode sample_3
_Sample.Entry_ID 34714
_Sample.ID 3
_Sample.Name .
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details '500 uM Unlabeled 23TAG, 95% H2O/5% D2O'
_Sample.Aggregate_sample_number .
_Sample.Solvent_system '95% H2O/5% 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 23TAG 'natural abundance' . . 1 $entity_1 . . 500 . . uM . . . . 34714 3
2 KCl 'natural abundance' . . . . . . 70 . . mM . . . . 34714 3
3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34714 3
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 34714
_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' 70 . mM 34714 1
pH 7 . pH 34714 1
pressure 1 . atm 34714 1
temperature 298 . K 34714 1
stop_
save_
############################
# Computer software used #
############################
save_software_1
_Software.Sf_category software
_Software.Sf_framecode software_1
_Software.Entry_ID 34714
_Software.ID 1
_Software.Type .
_Software.Name Amber
_Software.Version 20
_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' . . 34714 1
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'structure calculation' . 34714 1
stop_
save_
save_software_2
_Software.Sf_category software
_Software.Sf_framecode software_2
_Software.Entry_ID 34714
_Software.ID 2
_Software.Type .
_Software.Name NMRFAM-SPARKY
_Software.Version 1.414
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Lee, Woonghee, Marco Tonelli, and John L. Markley' . . 34714 2
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
'chemical shift assignment' . 34714 2
stop_
save_
save_software_3
_Software.Sf_category software
_Software.Sf_framecode software_3
_Software.Entry_ID 34714
_Software.ID 3
_Software.Type .
_Software.Name TopSpin
_Software.Version 4.1.3
_Software.DOI .
_Software.Details .
loop_
_Vendor.Name
_Vendor.Address
_Vendor.Electronic_address
_Vendor.Entry_ID
_Vendor.Software_ID
'Bruker Biospin' . . 34714 3
stop_
loop_
_Task.Task
_Task.Software_module
_Task.Entry_ID
_Task.Software_ID
collection . 34714 3
processing . 34714 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 34714
_NMR_spectrometer.ID 1
_NMR_spectrometer.Name .
_NMR_spectrometer.Details 'Bruker AVANCE 700 Mhz'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE NEO'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 700
save_
save_NMR_spectrometer_2
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_2
_NMR_spectrometer.Entry_ID 34714
_NMR_spectrometer.ID 2
_NMR_spectrometer.Name .
_NMR_spectrometer.Details 'Bruker AVANCE 800 Mhz'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE III'
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 800
save_
save_NMR_spectrometer_3
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer_3
_NMR_spectrometer.Entry_ID 34714
_NMR_spectrometer.ID 3
_NMR_spectrometer.Name .
_NMR_spectrometer.Details 'Bruker AVANCE 600 Mhz'
_NMR_spectrometer.Manufacturer Bruker
_NMR_spectrometer.Model 'AVANCE NEO'
_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 34714
_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 'AVANCE NEO' . 700 . . . 34714 1
2 NMR_spectrometer_2 Bruker 'AVANCE III' . 800 . . . 34714 1
3 NMR_spectrometer_3 Bruker 'AVANCE NEO' . 600 . . . 34714 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 34714
_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 TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34714 1
2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 34714 1
3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34714 1
4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 34714 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 34714
_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
H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34714 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 34714
_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 TOCSY' . . . 34714 1
2 '2D 1H-1H NOESY' . . . 34714 1
3 '2D 1H-13C HSQC' . . . 34714 1
4 '2D 1H-15N HSQC' . . . 34714 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 DT H1' H 1 5.175 0.002 9 1 . . . . A 1 DT H1' . 34714 1
2 . 1 . 1 1 1 DT H2' H 1 0.948 0.004 11 1 . . . . A 1 DT H2' . 34714 1
3 . 1 . 1 1 1 DT H2'' H 1 1.462 0.002 12 1 . . . . A 1 DT H2'' . 34714 1
4 . 1 . 1 1 1 DT H3' H 1 3.964 0.003 11 1 . . . . A 1 DT H3' . 34714 1
5 . 1 . 1 1 1 DT H4' H 1 3.315 0.003 7 1 . . . . A 1 DT H4' . 34714 1
6 . 1 . 1 1 1 DT H5' H 1 2.951 0.003 13 2 . . . . A 1 DT H5' . 34714 1
7 . 1 . 1 1 1 DT H5'' H 1 2.951 0.003 13 2 . . . . A 1 DT H5'' . 34714 1
8 . 1 . 1 1 1 DT H6 H 1 6.663 0.001 13 1 . . . . A 1 DT H6 . 34714 1
9 . 1 . 1 1 1 DT H71 H 1 0.859 0.004 16 2 . . . . A 1 DT H71 . 34714 1
10 . 1 . 1 1 1 DT H72 H 1 0.859 0.004 16 2 . . . . A 1 DT H72 . 34714 1
11 . 1 . 1 1 1 DT H73 H 1 0.859 0.004 16 2 . . . . A 1 DT H73 . 34714 1
12 . 1 . 1 2 2 DA H1' H 1 5.715 0.005 2 1 . . . . A 2 DA H1' . 34714 1
13 . 1 . 1 2 2 DA H2 H 1 7.411 0.001 1 1 . . . . A 2 DA H2 . 34714 1
14 . 1 . 1 2 2 DA H8 H 1 7.763 0.005 1 1 . . . . A 2 DA H8 . 34714 1
15 . 1 . 1 3 3 DG H1' H 1 6.026 0.005 13 1 . . . . A 3 DG H1' . 34714 1
16 . 1 . 1 3 3 DG H2' H 1 3.022 0.005 16 1 . . . . A 3 DG H2' . 34714 1
17 . 1 . 1 3 3 DG H2'' H 1 2.854 0.004 17 1 . . . . A 3 DG H2'' . 34714 1
18 . 1 . 1 3 3 DG H3' H 1 5.630 0.005 10 1 . . . . A 3 DG H3' . 34714 1
19 . 1 . 1 3 3 DG H4' H 1 4.203 0.006 12 1 . . . . A 3 DG H4' . 34714 1
20 . 1 . 1 3 3 DG H8 H 1 6.756 0.003 15 1 . . . . A 3 DG H8 . 34714 1
21 . 1 . 1 4 4 DG H1 H 1 11.210 0.004 10 1 . . . . A 4 DG H1 . 34714 1
22 . 1 . 1 4 4 DG H1' H 1 5.680 0.005 15 1 . . . . A 4 DG H1' . 34714 1
23 . 1 . 1 4 4 DG H2' H 1 3.184 0.005 15 1 . . . . A 4 DG H2' . 34714 1
24 . 1 . 1 4 4 DG H2'' H 1 2.669 0.003 12 1 . . . . A 4 DG H2'' . 34714 1
25 . 1 . 1 4 4 DG H3' H 1 4.918 0.005 7 1 . . . . A 4 DG H3' . 34714 1
26 . 1 . 1 4 4 DG H4' H 1 4.352 0.007 14 1 . . . . A 4 DG H4' . 34714 1
27 . 1 . 1 4 4 DG H8 H 1 6.654 0.002 22 1 . . . . A 4 DG H8 . 34714 1
28 . 1 . 1 5 5 DG H1 H 1 11.240 0.002 4 1 . . . . A 5 DG H1 . 34714 1
29 . 1 . 1 5 5 DG H1' H 1 5.638 0.005 16 1 . . . . A 5 DG H1' . 34714 1
30 . 1 . 1 5 5 DG H2' H 1 2.524 0.005 9 1 . . . . A 5 DG H2' . 34714 1
31 . 1 . 1 5 5 DG H2'' H 1 2.434 0.004 11 1 . . . . A 5 DG H2'' . 34714 1
32 . 1 . 1 5 5 DG H3' H 1 5.078 0.006 14 1 . . . . A 5 DG H3' . 34714 1
33 . 1 . 1 5 5 DG H4' H 1 4.254 0.006 5 1 . . . . A 5 DG H4' . 34714 1
34 . 1 . 1 5 5 DG H5' H 1 4.150 0.003 9 2 . . . . A 5 DG H5' . 34714 1
35 . 1 . 1 5 5 DG H5'' H 1 4.150 0.006 4 2 . . . . A 5 DG H5'' . 34714 1
36 . 1 . 1 5 5 DG H8 H 1 7.367 0.003 26 1 . . . . A 5 DG H8 . 34714 1
37 . 1 . 1 6 6 DT H1' H 1 6.201 0.004 13 1 . . . . A 6 DT H1' . 34714 1
38 . 1 . 1 6 6 DT H2' H 1 2.243 0.006 14 1 . . . . A 6 DT H2' . 34714 1
39 . 1 . 1 6 6 DT H2'' H 1 2.392 0.005 14 1 . . . . A 6 DT H2'' . 34714 1
40 . 1 . 1 6 6 DT H3' H 1 4.816 0.007 7 1 . . . . A 6 DT H3' . 34714 1
41 . 1 . 1 6 6 DT H4' H 1 4.333 0.007 6 1 . . . . A 6 DT H4' . 34714 1
42 . 1 . 1 6 6 DT H5' H 1 4.067 0.007 4 2 . . . . A 6 DT H5' . 34714 1
43 . 1 . 1 6 6 DT H5'' H 1 4.218 0.004 8 2 . . . . A 6 DT H5'' . 34714 1
44 . 1 . 1 6 6 DT H6 H 1 7.800 0.001 14 1 . . . . A 6 DT H6 . 34714 1
45 . 1 . 1 6 6 DT H71 H 1 1.918 0.003 11 2 . . . . A 6 DT H71 . 34714 1
46 . 1 . 1 6 6 DT H72 H 1 1.918 0.003 11 2 . . . . A 6 DT H72 . 34714 1
47 . 1 . 1 6 6 DT H73 H 1 1.918 0.003 11 2 . . . . A 6 DT H73 . 34714 1
48 . 1 . 1 7 7 DT H1' H 1 5.716 0.004 15 1 . . . . A 7 DT H1' . 34714 1
49 . 1 . 1 7 7 DT H2' H 1 1.075 0.004 19 1 . . . . A 7 DT H2' . 34714 1
50 . 1 . 1 7 7 DT H2'' H 1 1.916 0.006 15 1 . . . . A 7 DT H2'' . 34714 1
51 . 1 . 1 7 7 DT H3' H 1 4.601 0.004 7 1 . . . . A 7 DT H3' . 34714 1
52 . 1 . 1 7 7 DT H4' H 1 4.048 0.003 8 1 . . . . A 7 DT H4' . 34714 1
53 . 1 . 1 7 7 DT H5' H 1 3.870 0.001 4 2 . . . . A 7 DT H5' . 34714 1
54 . 1 . 1 7 7 DT H5'' H 1 3.810 0.008 6 2 . . . . A 7 DT H5'' . 34714 1
55 . 1 . 1 7 7 DT H6 H 1 7.110 0.003 26 1 . . . . A 7 DT H6 . 34714 1
56 . 1 . 1 7 7 DT H71 H 1 1.521 0.004 20 2 . . . . A 7 DT H71 . 34714 1
57 . 1 . 1 7 7 DT H72 H 1 1.521 0.004 1 2 . . . . A 7 DT H72 . 34714 1
58 . 1 . 1 7 7 DT H73 H 1 1.521 0.004 1 2 . . . . A 7 DT H73 . 34714 1
59 . 1 . 1 8 8 DA H1' H 1 5.962 0.006 16 1 . . . . A 8 DA H1' . 34714 1
60 . 1 . 1 8 8 DA H2 H 1 7.750 0.003 9 1 . . . . A 8 DA H2 . 34714 1
61 . 1 . 1 8 8 DA H2' H 1 2.707 0.005 9 1 . . . . A 8 DA H2' . 34714 1
62 . 1 . 1 8 8 DA H2'' H 1 2.605 0.003 6 1 . . . . A 8 DA H2'' . 34714 1
63 . 1 . 1 8 8 DA H3' H 1 4.901 0.007 10 1 . . . . A 8 DA H3' . 34714 1
64 . 1 . 1 8 8 DA H4' H 1 4.175 0.004 8 1 . . . . A 8 DA H4' . 34714 1
65 . 1 . 1 8 8 DA H5' H 1 3.892 0.005 8 2 . . . . A 8 DA H5' . 34714 1
66 . 1 . 1 8 8 DA H5'' H 1 3.696 0.006 11 2 . . . . A 8 DA H5'' . 34714 1
67 . 1 . 1 8 8 DA H8 H 1 7.958 0.005 23 1 . . . . A 8 DA H8 . 34714 1
68 . 1 . 1 9 9 DG H1 H 1 11.270 0.007 10 1 . . . . A 9 DG H1 . 34714 1
69 . 1 . 1 9 9 DG H1' H 1 5.837 0.005 11 1 . . . . A 9 DG H1' . 34714 1
70 . 1 . 1 9 9 DG H2' H 1 3.312 0.003 9 1 . . . . A 9 DG H2' . 34714 1
71 . 1 . 1 9 9 DG H2'' H 1 2.780 0.003 5 1 . . . . A 9 DG H2'' . 34714 1
72 . 1 . 1 9 9 DG H3' H 1 4.891 0.005 5 1 . . . . A 9 DG H3' . 34714 1
73 . 1 . 1 9 9 DG H4' H 1 4.265 0.002 3 1 . . . . A 9 DG H4' . 34714 1
74 . 1 . 1 9 9 DG H8 H 1 7.189 0.004 19 1 . . . . A 9 DG H8 . 34714 1
75 . 1 . 1 10 10 DG H1 H 1 11.360 0.005 17 1 . . . . A 10 DG H1 . 34714 1
76 . 1 . 1 10 10 DG H1' H 1 5.779 0.005 11 1 . . . . A 10 DG H1' . 34714 1
77 . 1 . 1 10 10 DG H2' H 1 2.530 0.006 6 1 . . . . A 10 DG H2' . 34714 1
78 . 1 . 1 10 10 DG H2'' H 1 2.581 0.006 6 1 . . . . A 10 DG H2'' . 34714 1
79 . 1 . 1 10 10 DG H3' H 1 5.091 0.004 10 1 . . . . A 10 DG H3' . 34714 1
80 . 1 . 1 10 10 DG H4' H 1 4.280 0.001 5 1 . . . . A 10 DG H4' . 34714 1
81 . 1 . 1 10 10 DG H5' H 1 4.151 0.004 4 2 . . . . A 10 DG H5' . 34714 1
82 . 1 . 1 10 10 DG H5'' H 1 4.151 0.004 4 2 . . . . A 10 DG H5'' . 34714 1
83 . 1 . 1 10 10 DG H8 H 1 7.669 0.006 21 1 . . . . A 10 DG H8 . 34714 1
84 . 1 . 1 11 11 DG H1' H 1 5.885 0.006 9 1 . . . . A 11 DG H1' . 34714 1
85 . 1 . 1 11 11 DG H2' H 1 2.814 0.003 10 1 . . . . A 11 DG H2' . 34714 1
86 . 1 . 1 11 11 DG H2'' H 1 2.583 0.004 7 1 . . . . A 11 DG H2'' . 34714 1
87 . 1 . 1 11 11 DG H3' H 1 4.988 0.004 7 1 . . . . A 11 DG H3' . 34714 1
88 . 1 . 1 11 11 DG H4' H 1 4.501 0.004 6 1 . . . . A 11 DG H4' . 34714 1
89 . 1 . 1 11 11 DG H5' H 1 4.279 0.001 2 2 . . . . A 11 DG H5' . 34714 1
90 . 1 . 1 11 11 DG H5'' H 1 4.279 0.001 2 2 . . . . A 11 DG H5'' . 34714 1
91 . 1 . 1 11 11 DG H8 H 1 8.069 0.006 17 1 . . . . A 11 DG H8 . 34714 1
92 . 1 . 1 12 12 DT H1' H 1 6.328 0.003 11 1 . . . . A 12 DT H1' . 34714 1
93 . 1 . 1 12 12 DT H2' H 1 2.374 0.004 9 1 . . . . A 12 DT H2' . 34714 1
94 . 1 . 1 12 12 DT H2'' H 1 2.554 0.005 12 1 . . . . A 12 DT H2'' . 34714 1
95 . 1 . 1 12 12 DT H3' H 1 4.887 0.003 6 1 . . . . A 12 DT H3' . 34714 1
96 . 1 . 1 12 12 DT H4' H 1 4.486 0.003 5 1 . . . . A 12 DT H4' . 34714 1
97 . 1 . 1 12 12 DT H5' H 1 4.137 0.003 6 2 . . . . A 12 DT H5' . 34714 1
98 . 1 . 1 12 12 DT H5'' H 1 4.211 0.006 3 2 . . . . A 12 DT H5'' . 34714 1
99 . 1 . 1 12 12 DT H6 H 1 7.762 0.002 12 1 . . . . A 12 DT H6 . 34714 1
100 . 1 . 1 12 12 DT H71 H 1 1.932 0.002 5 2 . . . . A 12 DT H71 . 34714 1
101 . 1 . 1 12 12 DT H72 H 1 1.932 0.002 5 2 . . . . A 12 DT H72 . 34714 1
102 . 1 . 1 12 12 DT H73 H 1 1.932 0.002 5 2 . . . . A 12 DT H73 . 34714 1
103 . 1 . 1 13 13 DT H1' H 1 6.143 0.006 13 1 . . . . A 13 DT H1' . 34714 1
104 . 1 . 1 13 13 DT H2' H 1 1.838 0.004 13 1 . . . . A 13 DT H2' . 34714 1
105 . 1 . 1 13 13 DT H2'' H 1 2.188 0.005 12 1 . . . . A 13 DT H2'' . 34714 1
106 . 1 . 1 13 13 DT H3' H 1 4.495 0.007 6 1 . . . . A 13 DT H3' . 34714 1
107 . 1 . 1 13 13 DT H4' H 1 4.161 0.003 6 1 . . . . A 13 DT H4' . 34714 1
108 . 1 . 1 13 13 DT H5' H 1 4.036 0.002 5 2 . . . . A 13 DT H5' . 34714 1
109 . 1 . 1 13 13 DT H5'' H 1 4.036 0.002 5 2 . . . . A 13 DT H5'' . 34714 1
110 . 1 . 1 13 13 DT H6 H 1 7.543 0.002 15 1 . . . . A 13 DT H6 . 34714 1
111 . 1 . 1 13 13 DT H71 H 1 1.533 0.005 21 2 . . . . A 13 DT H71 . 34714 1
112 . 1 . 1 13 13 DT H72 H 1 1.533 0.005 21 2 . . . . A 13 DT H72 . 34714 1
113 . 1 . 1 13 13 DT H73 H 1 1.533 0.005 21 2 . . . . A 13 DT H73 . 34714 1
114 . 1 . 1 14 14 DA H1' H 1 5.708 0.006 11 1 . . . . A 14 DA H1' . 34714 1
115 . 1 . 1 14 14 DA H2 H 1 7.553 0.003 4 1 . . . . A 14 DA H2 . 34714 1
116 . 1 . 1 14 14 DA H2' H 1 1.805 0.005 12 1 . . . . A 14 DA H2' . 34714 1
117 . 1 . 1 14 14 DA H2'' H 1 2.504 0.006 9 1 . . . . A 14 DA H2'' . 34714 1
118 . 1 . 1 14 14 DA H3' H 1 4.603 0.007 5 1 . . . . A 14 DA H3' . 34714 1
119 . 1 . 1 14 14 DA H4' H 1 4.048 0.006 5 1 . . . . A 14 DA H4' . 34714 1
120 . 1 . 1 14 14 DA H5' H 1 3.850 0.001 2 2 . . . . A 14 DA H5' . 34714 1
121 . 1 . 1 14 14 DA H5'' H 1 3.806 0.004 4 2 . . . . A 14 DA H5'' . 34714 1
122 . 1 . 1 14 14 DA H8 H 1 7.105 0.004 18 1 . . . . A 14 DA H8 . 34714 1
123 . 1 . 1 15 15 DG H1 H 1 10.160 0.004 16 1 . . . . A 15 DG H1 . 34714 1
124 . 1 . 1 15 15 DG H1' H 1 6.111 0.003 11 1 . . . . A 15 DG H1' . 34714 1
125 . 1 . 1 15 15 DG H2' H 1 2.820 0.007 3 1 . . . . A 15 DG H2' . 34714 1
126 . 1 . 1 15 15 DG H2'' H 1 2.921 0.005 8 1 . . . . A 15 DG H2'' . 34714 1
127 . 1 . 1 15 15 DG H3' H 1 5.460 0.006 12 1 . . . . A 15 DG H3' . 34714 1
128 . 1 . 1 15 15 DG H4' H 1 4.204 0.002 6 1 . . . . A 15 DG H4' . 34714 1
129 . 1 . 1 15 15 DG H5' H 1 4.085 0.000 2 2 . . . . A 15 DG H5' . 34714 1
130 . 1 . 1 15 15 DG H5'' H 1 4.085 0.000 2 2 . . . . A 15 DG H5'' . 34714 1
131 . 1 . 1 15 15 DG H8 H 1 7.507 0.004 12 1 . . . . A 15 DG H8 . 34714 1
132 . 1 . 1 16 16 DG H1 H 1 10.540 0.004 17 1 . . . . A 16 DG H1 . 34714 1
133 . 1 . 1 16 16 DG H1' H 1 5.819 0.004 10 1 . . . . A 16 DG H1' . 34714 1
134 . 1 . 1 16 16 DG H2' H 1 2.872 0.002 7 1 . . . . A 16 DG H2' . 34714 1
135 . 1 . 1 16 16 DG H2'' H 1 2.580 0.005 5 1 . . . . A 16 DG H2'' . 34714 1
136 . 1 . 1 16 16 DG H3' H 1 4.814 0.007 7 1 . . . . A 16 DG H3' . 34714 1
137 . 1 . 1 16 16 DG H4' H 1 4.444 0.007 4 1 . . . . A 16 DG H4' . 34714 1
138 . 1 . 1 16 16 DG H8 H 1 7.127 0.004 15 1 . . . . A 16 DG H8 . 34714 1
139 . 1 . 1 17 17 DG H1 H 1 11.210 0.001 4 1 . . . . A 17 DG H1 . 34714 1
140 . 1 . 1 17 17 DG H1' H 1 5.710 0.001 10 1 . . . . A 17 DG H1' . 34714 1
141 . 1 . 1 17 17 DG H2' H 1 2.458 0.005 6 1 . . . . A 17 DG H2' . 34714 1
142 . 1 . 1 17 17 DG H2'' H 1 2.494 0.001 7 1 . . . . A 17 DG H2'' . 34714 1
143 . 1 . 1 17 17 DG H3' H 1 5.077 0.003 11 1 . . . . A 17 DG H3' . 34714 1
144 . 1 . 1 17 17 DG H4' H 1 4.268 0.004 6 1 . . . . A 17 DG H4' . 34714 1
145 . 1 . 1 17 17 DG H5' H 1 4.164 0.005 4 2 . . . . A 17 DG H5' . 34714 1
146 . 1 . 1 17 17 DG H5'' H 1 4.164 0.005 4 2 . . . . A 17 DG H5'' . 34714 1
147 . 1 . 1 17 17 DG H8 H 1 7.364 0.004 24 1 . . . . A 17 DG H8 . 34714 1
148 . 1 . 1 18 18 DT H1' H 1 6.210 0.003 14 1 . . . . A 18 DT H1' . 34714 1
149 . 1 . 1 18 18 DT H2' H 1 2.248 0.007 13 1 . . . . A 18 DT H2' . 34714 1
150 . 1 . 1 18 18 DT H2'' H 1 2.384 0.007 14 1 . . . . A 18 DT H2'' . 34714 1
151 . 1 . 1 18 18 DT H3' H 1 4.820 0.006 9 1 . . . . A 18 DT H3' . 34714 1
152 . 1 . 1 18 18 DT H4' H 1 4.326 0.006 7 1 . . . . A 18 DT H4' . 34714 1
153 . 1 . 1 18 18 DT H5' H 1 4.070 0.005 5 2 . . . . A 18 DT H5' . 34714 1
154 . 1 . 1 18 18 DT H5'' H 1 4.218 0.003 8 2 . . . . A 18 DT H5'' . 34714 1
155 . 1 . 1 18 18 DT H6 H 1 7.805 0.004 15 1 . . . . A 18 DT H6 . 34714 1
156 . 1 . 1 18 18 DT H71 H 1 1.934 0.004 9 2 . . . . A 18 DT H71 . 34714 1
157 . 1 . 1 18 18 DT H72 H 1 1.934 0.004 9 2 . . . . A 18 DT H72 . 34714 1
158 . 1 . 1 18 18 DT H73 H 1 1.934 0.004 9 2 . . . . A 18 DT H73 . 34714 1
159 . 1 . 1 19 19 DT H1' H 1 5.726 0.007 16 1 . . . . A 19 DT H1' . 34714 1
160 . 1 . 1 19 19 DT H2' H 1 1.086 0.007 21 1 . . . . A 19 DT H2' . 34714 1
161 . 1 . 1 19 19 DT H2'' H 1 1.936 0.007 12 1 . . . . A 19 DT H2'' . 34714 1
162 . 1 . 1 19 19 DT H3' H 1 4.606 0.005 6 1 . . . . A 19 DT H3' . 34714 1
163 . 1 . 1 19 19 DT H4' H 1 4.053 0.007 10 1 . . . . A 19 DT H4' . 34714 1
164 . 1 . 1 19 19 DT H5' H 1 3.861 0.004 3 2 . . . . A 19 DT H5' . 34714 1
165 . 1 . 1 19 19 DT H5'' H 1 3.800 0.004 5 2 . . . . A 19 DT H5'' . 34714 1
166 . 1 . 1 19 19 DT H6 H 1 7.109 0.002 23 1 . . . . A 19 DT H6 . 34714 1
167 . 1 . 1 19 19 DT H71 H 1 1.517 0.003 24 2 . . . . A 19 DT H71 . 34714 1
168 . 1 . 1 19 19 DT H72 H 1 1.517 0.003 24 2 . . . . A 19 DT H72 . 34714 1
169 . 1 . 1 19 19 DT H73 H 1 1.517 0.003 24 2 . . . . A 19 DT H73 . 34714 1
170 . 1 . 1 20 20 DA H1' H 1 6.020 0.005 16 1 . . . . A 20 DA H1' . 34714 1
171 . 1 . 1 20 20 DA H2 H 1 7.781 0.003 9 1 . . . . A 20 DA H2 . 34714 1
172 . 1 . 1 20 20 DA H2' H 1 2.736 0.007 8 1 . . . . A 20 DA H2' . 34714 1
173 . 1 . 1 20 20 DA H2'' H 1 2.620 0.006 6 1 . . . . A 20 DA H2'' . 34714 1
174 . 1 . 1 20 20 DA H3' H 1 4.908 0.005 9 1 . . . . A 20 DA H3' . 34714 1
175 . 1 . 1 20 20 DA H4' H 1 4.185 0.006 8 1 . . . . A 20 DA H4' . 34714 1
176 . 1 . 1 20 20 DA H5' H 1 3.905 0.006 8 2 . . . . A 20 DA H5' . 34714 1
177 . 1 . 1 20 20 DA H5'' H 1 3.711 0.004 9 2 . . . . A 20 DA H5'' . 34714 1
178 . 1 . 1 20 20 DA H8 H 1 7.995 0.005 24 1 . . . . A 20 DA H8 . 34714 1
179 . 1 . 1 21 21 DG H1 H 1 11.220 0.001 9 1 . . . . A 21 DG H1 . 34714 1
180 . 1 . 1 21 21 DG H1' H 1 5.809 0.008 8 1 . . . . A 21 DG H1' . 34714 1
181 . 1 . 1 21 21 DG H2' H 1 3.302 0.007 16 1 . . . . A 21 DG H2' . 34714 1
182 . 1 . 1 21 21 DG H2'' H 1 2.767 0.006 12 1 . . . . A 21 DG H2'' . 34714 1
183 . 1 . 1 21 21 DG H3' H 1 4.909 0.005 6 1 . . . . A 21 DG H3' . 34714 1
184 . 1 . 1 21 21 DG H4' H 1 4.287 0.004 4 1 . . . . A 21 DG H4' . 34714 1
185 . 1 . 1 21 21 DG H5' H 1 4.157 0.006 2 2 . . . . A 21 DG H5' . 34714 1
186 . 1 . 1 21 21 DG H5'' H 1 4.157 0.006 2 2 . . . . A 21 DG H5'' . 34714 1
187 . 1 . 1 21 21 DG H8 H 1 7.034 0.003 18 1 . . . . A 21 DG H8 . 34714 1
188 . 1 . 1 22 22 DG H1 H 1 11.170 0.005 5 1 . . . . A 22 DG H1 . 34714 1
189 . 1 . 1 22 22 DG H1' H 1 5.387 0.004 16 1 . . . . A 22 DG H1' . 34714 1
190 . 1 . 1 22 22 DG H2' H 1 2.674 0.003 6 1 . . . . A 22 DG H2' . 34714 1
191 . 1 . 1 22 22 DG H2'' H 1 2.662 0.001 5 1 . . . . A 22 DG H2'' . 34714 1
192 . 1 . 1 22 22 DG H3' H 1 5.082 0.003 12 1 . . . . A 22 DG H3' . 34714 1
193 . 1 . 1 22 22 DG H4' H 1 4.269 0.003 10 1 . . . . A 22 DG H4' . 34714 1
194 . 1 . 1 22 22 DG H5' H 1 4.157 0.003 9 2 . . . . A 22 DG H5' . 34714 1
195 . 1 . 1 22 22 DG H5'' H 1 4.157 0.003 4 2 . . . . A 22 DG H5'' . 34714 1
196 . 1 . 1 22 22 DG H8 H 1 8.064 0.003 21 1 . . . . A 22 DG H8 . 34714 1
197 . 1 . 1 23 23 DG H1 H 1 10.020 0.002 1 1 . . . . A 23 DG H1 . 34714 1
198 . 1 . 1 23 23 DG H1' H 1 5.598 0.003 8 1 . . . . A 23 DG H1' . 34714 1
199 . 1 . 1 23 23 DG H2' H 1 2.667 0.002 7 1 . . . . A 23 DG H2' . 34714 1
200 . 1 . 1 23 23 DG H2'' H 1 2.392 0.004 4 1 . . . . A 23 DG H2'' . 34714 1
201 . 1 . 1 23 23 DG H3' H 1 4.513 0.007 6 1 . . . . A 23 DG H3' . 34714 1
202 . 1 . 1 23 23 DG H4' H 1 4.211 0.006 8 1 . . . . A 23 DG H4' . 34714 1
203 . 1 . 1 23 23 DG H5' H 1 4.404 0.004 4 2 . . . . A 23 DG H5' . 34714 1
204 . 1 . 1 23 23 DG H5'' H 1 4.120 0.002 4 2 . . . . A 23 DG H5'' . 34714 1
205 . 1 . 1 23 23 DG H8 H 1 7.504 0.006 8 1 . . . . A 23 DG H8 . 34714 1
206 . 2 . 2 1 1 PQ3 HA H 1 12.070 0.002 11 1 . . . . A 101 PQ3 HA . 34714 1
207 . 2 . 2 1 1 PQ3 HA' H 1 12.073 0.002 7 1 . . . . A 101 PQ3 HA' . 34714 1
208 . 2 . 2 1 1 PQ3 HB H 1 9.046 0.005 20 1 . . . . A 101 PQ3 HB . 34714 1
209 . 2 . 2 1 1 PQ3 HB' H 1 8.917 0.003 19 1 . . . . A 101 PQ3 HB' . 34714 1
210 . 2 . 2 1 1 PQ3 HC H 1 10.060 0.003 19 1 . . . . A 101 PQ3 HC . 34714 1
211 . 2 . 2 1 1 PQ3 HC' H 1 10.280 0.004 21 1 . . . . A 101 PQ3 HC' . 34714 1
212 . 2 . 2 1 1 PQ3 HD H 1 7.865 0.003 20 1 . . . . A 101 PQ3 HD . 34714 1
213 . 2 . 2 1 1 PQ3 HD' H 1 7.601 0.005 21 1 . . . . A 101 PQ3 HD' . 34714 1
214 . 2 . 2 1 1 PQ3 HE H 1 7.432 0.005 11 1 . . . . A 101 PQ3 HE . 34714 1
215 . 2 . 2 1 1 PQ3 HE' H 1 7.390 0.006 15 1 . . . . A 101 PQ3 HE' . 34714 1
216 . 2 . 2 1 1 PQ3 HF H 1 7.106 0.002 20 1 . . . . A 101 PQ3 HF . 34714 1
217 . 2 . 2 1 1 PQ3 HF' H 1 6.920 0.006 30 1 . . . . A 101 PQ3 HF' . 34714 1
218 . 2 . 2 1 1 PQ3 HG H 1 7.504 0.004 10 1 . . . . A 101 PQ3 HG . 34714 1
219 . 2 . 2 1 1 PQ3 HG' H 1 7.105 0.001 14 1 . . . . A 101 PQ3 HG' . 34714 1
220 . 2 . 2 1 1 PQ3 HI1 H 1 4.696 0.007 14 2 . . . . A 101 PQ3 HI1 . 34714 1
221 . 2 . 2 1 1 PQ3 HI2 H 1 4.696 0.007 14 2 . . . . A 101 PQ3 HI2 . 34714 1
222 . 2 . 2 1 1 PQ3 HI3 H 1 4.696 0.007 14 2 . . . . A 101 PQ3 HI3 . 34714 1
223 . 2 . 2 1 1 PQ3 HI1' H 1 4.512 0.004 12 2 . . . . A 101 PQ3 HI1' . 34714 1
224 . 2 . 2 1 1 PQ3 HI2' H 1 4.512 0.004 12 2 . . . . A 101 PQ3 HI2' . 34714 1
225 . 2 . 2 1 1 PQ3 HI3' H 1 4.512 0.004 12 2 . . . . A 101 PQ3 HI3' . 34714 1
226 . 2 . 2 1 1 PQ3 HH H 1 7.251 0.002 17 1 . . . . A 101 PQ3 HH . 34714 1
227 . 2 . 2 1 1 PQ3 HH' H 1 7.228 0.007 25 1 . . . . A 101 PQ3 HH' . 34714 1
228 . 2 . 2 1 1 PQ3 HJ H 1 8.496 0.003 17 1 . . . . A 101 PQ3 HJ . 34714 1
229 . 2 . 2 1 1 PQ3 HJ' H 1 8.349 0.003 23 1 . . . . A 101 PQ3 HJ' . 34714 1
230 . 2 . 2 1 1 PQ3 HK H 1 8.212 0.006 14 1 . . . . A 101 PQ3 HK . 34714 1
231 . 2 . 2 1 1 PQ3 HK' H 1 8.113 0.006 18 1 . . . . A 101 PQ3 HK' . 34714 1
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