data_34435 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34435 _Entry.Title ; Intercalation of heterocyclic ligand between quartets in G-rich tetrahelical structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-24 _Entry.Accession_date 2019-09-24 _Entry.Last_release_date 2019-12-04 _Entry.Original_release_date 2019-12-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34435 stop_ 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. Kotar A. . . . 34435 2 V. Kocman V. . . . 34435 3 J. Plavec J. . . . 34435 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 34435 'Intercalation AGCGA-quadruplex G-quadruplex Heterocyclic ligand' . 34435 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34435 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 235 34435 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 1 . . 2019-12-06 . original BMRB . 34435 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6SX3 . 34435 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34435 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/chem.201904923 _Citation.PubMed_ID 31750579 _Citation.Full_citation . _Citation.Title ; Intercalation of heterocyclic ligand between quartets in G-rich tetrahelical structure. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 0947-6539 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2019 _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 J. Plavec J. . . . 34435 1 2 V. Kocman V. . . . 34435 1 3 A. Kotar A. . . . 34435 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34435 _Assembly.ID 1 _Assembly.Name VK2 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 entity_1 1 $entity_1 A A yes . . . . . . 34435 1 2 entity_2 2 $entity_LWQ B A yes . . . . . . 34435 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34435 _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 ; GGGAGCGAGGGAGCGAGGGA GCGAGGGAGCG ; _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 31 _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 9888.333 _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 . DG . 34435 1 2 . DG . 34435 1 3 . DG . 34435 1 4 . DA . 34435 1 5 . DG . 34435 1 6 . DC . 34435 1 7 . DG . 34435 1 8 . DA . 34435 1 9 . DG . 34435 1 10 . DG . 34435 1 11 . DG . 34435 1 12 . DA . 34435 1 13 . DG . 34435 1 14 . DC . 34435 1 15 . DG . 34435 1 16 . DA . 34435 1 17 . DG . 34435 1 18 . DG . 34435 1 19 . DG . 34435 1 20 . DA . 34435 1 21 . DG . 34435 1 22 . DC . 34435 1 23 . DG . 34435 1 24 . DA . 34435 1 25 . DG . 34435 1 26 . DG . 34435 1 27 . DG . 34435 1 28 . DA . 34435 1 29 . DG . 34435 1 30 . DC . 34435 1 31 . DG . 34435 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 34435 1 . DG 2 2 34435 1 . DG 3 3 34435 1 . DA 4 4 34435 1 . DG 5 5 34435 1 . DC 6 6 34435 1 . DG 7 7 34435 1 . DA 8 8 34435 1 . DG 9 9 34435 1 . DG 10 10 34435 1 . DG 11 11 34435 1 . DA 12 12 34435 1 . DG 13 13 34435 1 . DC 14 14 34435 1 . DG 15 15 34435 1 . DA 16 16 34435 1 . DG 17 17 34435 1 . DG 18 18 34435 1 . DG 19 19 34435 1 . DA 20 20 34435 1 . DG 21 21 34435 1 . DC 22 22 34435 1 . DG 23 23 34435 1 . DA 24 24 34435 1 . DG 25 25 34435 1 . DG 26 26 34435 1 . DG 27 27 34435 1 . DA 28 28 34435 1 . DG 29 29 34435 1 . DC 30 30 34435 1 . DG 31 31 34435 1 stop_ save_ save_entity_LWQ _Entity.Sf_category entity _Entity.Sf_framecode entity_LWQ _Entity.Entry_ID 34435 _Entity.ID 2 _Entity.BMRB_code LWQ _Entity.Name entity_LWQ _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 LWQ _Entity.Nonpolymer_comp_label $chem_comp_LWQ _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 449.504 _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 ~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide BMRB 34435 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide BMRB 34435 2 LWQ 'Three letter code' 34435 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 LWQ $chem_comp_LWQ 34435 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 34435 _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 . . . . . . . . . . . . . 34435 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 34435 _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' . . . . . . . . . . . . . . . 'This sequence occurs naturally in PLEKHG3 human gene' 34435 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_LWQ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_LWQ _Chem_comp.Entry_ID 34435 _Chem_comp.ID LWQ _Chem_comp.Provenance PDB _Chem_comp.Name ~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code LWQ _Chem_comp.PDB_code LWQ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2019-09-25 _Chem_comp.Modified_date 2019-09-25 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code LWQ _Chem_comp.Number_atoms_all 57 _Chem_comp.Number_atoms_nh 34 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C27H21N5O2/c1-31-16-20(14-18-8-3-5-12-24(18)31)28-26(33)22-10-7-11-23(30-22)27(34)29-21-15-19-9-4-6-13-25(19)32(2)17-21/h3-17H,1-2H3/p+2 ; _Chem_comp.Mon_nstd_flag . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C27 H23 N5 O2' _Chem_comp.Formula_weight 449.504 _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 no _Chem_comp.Model_coordinates_db_code 6SX3 _Chem_comp.Processing_site EBI _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+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15 SMILES CACTVS 3.385 34435 LWQ C[n+]1cc(NC(=O)c2cccc(n2)C(=O)Nc3cc4ccccc4[n+](C)c3)cc5ccccc15 SMILES_CANONICAL CACTVS 3.385 34435 LWQ C[n+]1cc(cc2c1cccc2)NC(=O)c3cccc(n3)C(=O)Nc4cc5ccccc5[n+](c4)C SMILES 'OpenEye OEToolkits' 2.0.7 34435 LWQ C[n+]1cc(cc2c1cccc2)NC(=O)c3cccc(n3)C(=O)Nc4cc5ccccc5[n+](c4)C SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 34435 LWQ ; InChI=1S/C27H21N5O2/c1-31-16-20(14-18-8-3-5-12-24(18)31)28-26(33)22-10-7-11-23(30-22)27(34)29-21-15-19-9-4-6-13-25(19)32(2)17-21/h3-17H,1-2H3/p+2 ; InChI InChI 1.03 34435 LWQ KPOOEJJPTYXNTN-UHFFFAOYSA-P InChIKey InChI 1.03 34435 LWQ 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 ~{N}2,~{N}6-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 34435 LWQ 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 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 0.491 . 5.068 . -2.270 . 0.000 1.970 -0.001 1 . 34435 LWQ N3 N3 N3 N2 . N . . N 0 . . . 1 no no . . . . -1.839 . 4.983 . -0.859 . -2.397 0.503 0.019 2 . 34435 LWQ C4 C4 C4 C1 . C . . N 0 . . . 1 yes no . . . . 2.856 . 5.448 . -2.525 . 1.191 4.012 -0.010 3 . 34435 LWQ C5 C5 C5 C2 . C . . N 0 . . . 1 yes no . . . . 2.960 . 5.791 . -1.165 . 0.000 4.720 -0.001 4 . 34435 LWQ C6 C6 C6 C3 . C . . N 0 . . . 1 no no . . . . -0.709 . 5.318 . -0.129 . -2.424 1.850 0.019 5 . 34435 LWQ C7 C7 C7 C4 . C . . N 0 . . . 1 no no . . . . 1.454 . 4.651 . -4.511 . 2.424 1.850 -0.020 6 . 34435 LWQ C8 C8 C8 C5 . C . . N 0 . . . 1 yes no . . . . -3.188 . 4.792 . -0.463 . -3.591 -0.220 -0.070 7 . 34435 LWQ C10 C10 C10 C6 . C . . N 0 . . . 1 yes no . . . . -3.738 . 5.413 . 0.671 . -3.630 -1.431 -0.771 8 . 34435 LWQ C13 C13 C13 C7 . C . . N 0 . . . 1 yes no . . . . -4.002 . 3.981 . -1.265 . -4.738 0.255 0.539 9 . 34435 LWQ C15 C15 C15 C8 . C . . N 0 . . . 1 yes no . . . . -8.049 . 3.360 . -0.274 . -8.201 -2.048 0.153 10 . 34435 LWQ C17 C17 C17 C9 . C . . N 0 . . . 1 yes no . . . . -6.157 . 2.978 . -1.748 . -7.117 -0.091 1.012 11 . 34435 LWQ C20 C20 C20 C10 . C . . N 0 . . . 1 yes no . . . . -1.793 . 2.872 . -8.321 . 5.875 -1.723 0.311 12 . 34435 LWQ C21 C21 C21 C11 . C . . N 0 . . . 1 yes no . . . . 0.239 . 3.626 . -7.239 . 3.630 -1.431 0.770 13 . 34435 LWQ C22 C22 C22 C12 . C . . N 0 . . . 1 yes no . . . . -3.876 . 2.805 . -7.037 . 7.119 -0.086 -1.002 14 . 34435 LWQ C24 C24 C24 C13 . C . . N 0 . . . 1 yes no . . . . -3.868 . 2.089 . -9.357 . 8.198 -2.054 -0.162 15 . 34435 LWQ C26 C26 C26 C14 . C . . N 0 . . . 1 no no . . . . -5.610 . 5.919 . 2.219 . -4.714 -3.391 -1.618 16 . 34435 LWQ C1 C1 C1 C15 . C . . N 0 . . . 1 yes no . . . . 1.801 . 5.750 . -0.370 . -1.191 4.012 0.009 17 . 34435 LWQ C2 C2 C2 C16 . C . . N 0 . . . 1 yes no . . . . 0.572 . 5.380 . -0.952 . -1.155 2.616 0.009 18 . 34435 LWQ C3 C3 C3 C17 . C . . N 0 . . . 1 yes no . . . . 1.603 . 5.082 . -3.054 . 1.155 2.616 -0.010 19 . 34435 LWQ O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -0.753 . 5.532 . 1.074 . -3.488 2.437 0.028 20 . 34435 LWQ N2 N2 N2 N3 . N . . N 0 . . . 1 no no . . . . 0.146 . 4.345 . -4.854 . 2.397 0.502 -0.020 21 . 34435 LWQ O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 2.390 . 4.570 . -5.295 . 3.488 2.437 -0.028 22 . 34435 LWQ C9 C9 C9 C18 . C . . N 0 . . . 1 yes no . . . . -0.460 . 3.850 . -6.039 . 3.591 -0.220 0.069 23 . 34435 LWQ N4 N4 N4 N4 . N . . N 1 . . . 1 yes no . . . . -5.078 . 5.222 . 1.033 . -4.733 -2.131 -0.872 24 . 34435 LWQ C11 C11 C11 C19 . C . . N 0 . . . 1 yes no . . . . -5.887 . 4.390 . 0.233 . -5.875 -1.723 -0.310 25 . 34435 LWQ C12 C12 C12 C20 . C . . N 0 . . . 1 yes no . . . . -5.346 . 3.779 . -0.922 . -5.912 -0.509 0.421 26 . 34435 LWQ C14 C14 C14 C21 . C . . N 0 . . . 1 yes no . . . . -7.247 . 4.169 . 0.549 . -7.051 -2.485 -0.428 27 . 34435 LWQ C16 C16 C16 C22 . C . . N 0 . . . 1 yes no . . . . -7.506 . 2.766 . -1.424 . -8.237 -0.851 0.867 28 . 34435 LWQ C18 C18 C18 C23 . C . . N 0 . . . 1 yes no . . . . -1.835 . 3.580 . -5.987 . 4.739 0.257 -0.534 29 . 34435 LWQ C19 C19 C19 C24 . C . . N 0 . . . 1 yes no . . . . -2.500 . 3.087 . -7.117 . 5.914 -0.507 -0.416 30 . 34435 LWQ N5 N5 N5 N5 . N . . N 1 . . . 1 yes no . . . . -0.415 . 3.159 . -8.389 . 4.732 -2.131 0.872 31 . 34435 LWQ C23 C23 C23 C25 . C . . N 0 . . . 1 yes no . . . . -4.560 . 2.305 . -8.155 . 8.236 -0.852 -0.867 32 . 34435 LWQ C25 C25 C25 C26 . C . . N 0 . . . 1 yes no . . . . -2.493 . 2.370 . -9.442 . 7.049 -2.488 0.424 33 . 34435 LWQ C27 C27 C27 C27 . C . . N 0 . . . 1 no no . . . . 0.340 . 3.028 . -9.650 . 4.713 -3.391 1.619 34 . 34435 LWQ H5 H5 H5 H1 . H . . N 0 . . . 1 no no . . . . -1.674 . 4.853 . -1.837 . -1.550 0.034 0.080 35 . 34435 LWQ H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 3.730 . 5.465 . -3.159 . 2.137 4.534 -0.019 36 . 34435 LWQ H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 3.910 . 6.080 . -0.740 . 0.000 5.800 -0.001 37 . 34435 LWQ H6 H6 H6 H4 . H . . N 0 . . . 1 no no . . . . -3.114 . 6.052 . 1.278 . -2.729 -1.797 -1.240 38 . 34435 LWQ H7 H7 H7 H5 . H . . N 0 . . . 1 no no . . . . -3.594 . 3.511 . -2.148 . -4.731 1.184 1.089 39 . 34435 LWQ H9 H9 H9 H6 . H . . N 0 . . . 1 no no . . . . -9.086 . 3.195 . -0.021 . -9.101 -2.638 0.060 40 . 34435 LWQ H11 H11 H11 H7 . H . . N 0 . . . 1 no no . . . . -5.739 . 2.525 . -2.635 . -7.157 0.834 1.567 41 . 34435 LWQ H13 H13 H13 H8 . H . . N 0 . . . 1 no no . . . . 1.301 . 3.818 . -7.276 . 2.728 -1.798 1.239 42 . 34435 LWQ H14 H14 H14 H9 . H . . N 0 . . . 1 no no . . . . -4.407 . 2.974 . -6.112 . 7.159 0.839 -1.558 43 . 34435 LWQ H16 H16 H16 H10 . H . . N 0 . . . 1 no no . . . . -4.393 . 1.706 . -10.219 . 9.098 -2.644 -0.068 44 . 34435 LWQ H19 H19 H19 H11 . H . . N 0 . . . 1 no no . . . . -4.809 . 6.509 . 2.689 . -4.466 -4.210 -0.942 45 . 34435 LWQ H18 H18 H18 H12 . H . . N 0 . . . 1 no no . . . . -6.428 . 6.589 . 1.914 . -5.695 -3.568 -2.059 46 . 34435 LWQ H20 H20 H20 H13 . H . . N 0 . . . 1 no no . . . . -5.991 . 5.179 . 2.939 . -3.965 -3.334 -2.409 47 . 34435 LWQ H1 H1 H1 H14 . H . . N 0 . . . 1 no no . . . . 1.852 . 6.000 . 0.679 . -2.136 4.534 0.018 48 . 34435 LWQ H4 H4 H4 H15 . H . . N 0 . . . 1 no no . . . . -0.506 . 4.506 . -4.113 . 1.550 0.034 -0.082 49 . 34435 LWQ H8 H8 H8 H16 . H . . N 0 . . . 1 no no . . . . -7.673 . 4.626 . 1.430 . -7.041 -3.415 -0.977 50 . 34435 LWQ H10 H10 H10 H17 . H . . N 0 . . . 1 no no . . . . -8.124 . 2.148 . -2.058 . -9.162 -0.529 1.321 51 . 34435 LWQ H12 H12 H12 H18 . H . . N 0 . . . 1 no no . . . . -2.383 . 3.753 . -5.073 . 4.734 1.189 -1.081 52 . 34435 LWQ H15 H15 H15 H19 . H . . N 0 . . . 1 no no . . . . -5.616 . 2.087 . -8.091 . 9.165 -0.524 -1.311 53 . 34435 LWQ H17 H17 H17 H20 . H . . N 0 . . . 1 no no . . . . -1.968 . 2.201 . -10.370 . 7.039 -3.418 0.973 54 . 34435 LWQ H23 H23 H23 H21 . H . . N 0 . . . 1 no no . . . . 1.392 . 3.300 . -9.478 . 4.950 -3.197 2.665 55 . 34435 LWQ H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . 0.283 . 1.988 . -10.005 . 3.722 -3.840 1.548 56 . 34435 LWQ H21 H21 H21 H23 . H . . N 0 . . . 1 no no . . . . -0.093 . 3.698 . -10.408 . 5.452 -4.074 1.199 57 . 34435 LWQ 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 . SING C27 N5 no N 1 . 34435 LWQ 2 . DOUB C25 C24 yes N 2 . 34435 LWQ 3 . SING C25 C20 yes N 3 . 34435 LWQ 4 . SING C24 C23 yes N 4 . 34435 LWQ 5 . DOUB N5 C20 yes N 5 . 34435 LWQ 6 . SING N5 C21 yes N 6 . 34435 LWQ 7 . SING C20 C19 yes N 7 . 34435 LWQ 8 . DOUB C23 C22 yes N 8 . 34435 LWQ 9 . DOUB C21 C9 yes N 9 . 34435 LWQ 10 . SING C19 C22 yes N 10 . 34435 LWQ 11 . DOUB C19 C18 yes N 11 . 34435 LWQ 12 . SING C9 C18 yes N 12 . 34435 LWQ 13 . SING C9 N2 no N 13 . 34435 LWQ 14 . DOUB O2 C7 no N 14 . 34435 LWQ 15 . SING N2 C7 no N 15 . 34435 LWQ 16 . SING C7 C3 no N 16 . 34435 LWQ 17 . DOUB C3 C4 yes N 17 . 34435 LWQ 18 . SING C3 N1 yes N 18 . 34435 LWQ 19 . SING C4 C5 yes N 19 . 34435 LWQ 20 . DOUB N1 C2 yes N 20 . 34435 LWQ 21 . DOUB C17 C16 yes N 21 . 34435 LWQ 22 . SING C17 C12 yes N 22 . 34435 LWQ 23 . SING C16 C15 yes N 23 . 34435 LWQ 24 . DOUB C13 C12 yes N 24 . 34435 LWQ 25 . SING C13 C8 yes N 25 . 34435 LWQ 26 . DOUB C5 C1 yes N 26 . 34435 LWQ 27 . SING C2 C1 yes N 27 . 34435 LWQ 28 . SING C2 C6 no N 28 . 34435 LWQ 29 . SING C12 C11 yes N 29 . 34435 LWQ 30 . SING N3 C8 no N 30 . 34435 LWQ 31 . SING N3 C6 no N 31 . 34435 LWQ 32 . DOUB C8 C10 yes N 32 . 34435 LWQ 33 . DOUB C15 C14 yes N 33 . 34435 LWQ 34 . DOUB C6 O1 no N 34 . 34435 LWQ 35 . SING C11 C14 yes N 35 . 34435 LWQ 36 . DOUB C11 N4 yes N 36 . 34435 LWQ 37 . SING C10 N4 yes N 37 . 34435 LWQ 38 . SING N4 C26 no N 38 . 34435 LWQ 39 . SING N3 H5 no N 39 . 34435 LWQ 40 . SING C4 H2 no N 40 . 34435 LWQ 41 . SING C5 H3 no N 41 . 34435 LWQ 42 . SING C10 H6 no N 42 . 34435 LWQ 43 . SING C13 H7 no N 43 . 34435 LWQ 44 . SING C15 H9 no N 44 . 34435 LWQ 45 . SING C17 H11 no N 45 . 34435 LWQ 46 . SING C21 H13 no N 46 . 34435 LWQ 47 . SING C22 H14 no N 47 . 34435 LWQ 48 . SING C24 H16 no N 48 . 34435 LWQ 49 . SING C26 H19 no N 49 . 34435 LWQ 50 . SING C26 H18 no N 50 . 34435 LWQ 51 . SING C26 H20 no N 51 . 34435 LWQ 52 . SING C1 H1 no N 52 . 34435 LWQ 53 . SING N2 H4 no N 53 . 34435 LWQ 54 . SING C14 H8 no N 54 . 34435 LWQ 55 . SING C16 H10 no N 55 . 34435 LWQ 56 . SING C18 H12 no N 56 . 34435 LWQ 57 . SING C23 H15 no N 57 . 34435 LWQ 58 . SING C25 H17 no N 58 . 34435 LWQ 59 . SING C27 H23 no N 59 . 34435 LWQ 60 . SING C27 H22 no N 60 . 34435 LWQ 61 . SING C27 H21 no N 61 . 34435 LWQ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34435 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.35 mM VK2, 100 mM LiCl, 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 VK2 'natural abundance' . . 1 $entity_1 . . 0.35 . . mM . . . . 34435 1 2 LiCl 'natural abundance' . . . . . . 100 . . mM . . . . 34435 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34435 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.35 mM 10% Residue-specific labrelling VK2, 100 mM LiCl, 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 VK2 '10% Residue-specific labrelling' . . 1 $entity_1 . . 0.35 . . mM . . . . 34435 2 2 LiCl 'natural abundance' . . . . . . 100 . . mM . . . . 34435 2 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 34435 _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' 100 . mM 34435 1 pH 6.0 . pH 34435 1 pressure 1 . atm 34435 1 temperature 273 . K 34435 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34435 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 34435 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34435 1 . collection 34435 1 . processing 34435 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34435 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34435 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 34435 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34435 _Software.ID 3 _Software.Type . _Software.Name Amber _Software.Version 18 _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' . . 34435 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34435 3 . 'structure calculation' 34435 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 34435 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'ASC Agilent Technologies Superconducting Magnet' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34435 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'Oxford Superconducting Magnet' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 34435 _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 Agilent 'ASC Agilent Technologies Superconducting Magnet' . 600 . . . 34435 1 2 NMR_spectrometer_2 Agilent 'Oxford Superconducting Magnet' . 800 . . . 34435 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 34435 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34435 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34435 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34435 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34435 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34435 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 34435 _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 TMS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . 34435 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 34435 _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' . . . 34435 1 2 '2D 1H-1H NOESY' . . . 34435 1 3 '2D 1H-13C HSQC aromatic' . . . 34435 1 4 '2D 1H-15N HSQC' . . . 34435 1 5 '2D 1H-15N HSQC' . . . 34435 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 DG H1 H 1 11.090 0.000 1 2 . . . . A 1 DG H1 . 34435 1 2 . 1 1 1 1 DG H1' H 1 5.841 0.013 9 2 . . . . A 1 DG H1' . 34435 1 3 . 1 1 1 1 DG H2' H 1 2.089 0.004 4 2 . . . . A 1 DG H2' . 34435 1 4 . 1 1 1 1 DG H2'' H 1 2.219 0.006 4 2 . . . . A 1 DG H2'' . 34435 1 5 . 1 1 1 1 DG H3' H 1 4.662 0.008 7 2 . . . . A 1 DG H3' . 34435 1 6 . 1 1 1 1 DG H4' H 1 4.049 0.006 5 2 . . . . A 1 DG H4' . 34435 1 7 . 1 1 1 1 DG H8 H 1 7.655 0.005 8 2 . . . . A 1 DG H8 . 34435 1 8 . 1 1 2 2 DG H1 H 1 10.739 0.000 1 2 . . . . A 2 DG H1 . 34435 1 9 . 1 1 2 2 DG H1' H 1 5.594 0.001 8 2 . . . . A 2 DG H1' . 34435 1 10 . 1 1 2 2 DG H2' H 1 2.113 0.007 4 2 . . . . A 2 DG H2' . 34435 1 11 . 1 1 2 2 DG H2'' H 1 2.218 0.008 4 2 . . . . A 2 DG H2'' . 34435 1 12 . 1 1 2 2 DG H3' H 1 4.782 0.007 5 2 . . . . A 2 DG H3' . 34435 1 13 . 1 1 2 2 DG H4' H 1 4.075 0.006 7 2 . . . . A 2 DG H4' . 34435 1 14 . 1 1 2 2 DG H8 H 1 7.664 0.004 9 2 . . . . A 2 DG H8 . 34435 1 15 . 1 1 3 3 DG H1 H 1 10.680 0.000 1 2 . . . . A 3 DG H1 . 34435 1 16 . 1 1 3 3 DG H1' H 1 5.705 0.012 8 2 . . . . A 3 DG H1' . 34435 1 17 . 1 1 3 3 DG H2' H 1 2.430 0.008 5 2 . . . . A 3 DG H2' . 34435 1 18 . 1 1 3 3 DG H2'' H 1 2.497 0.007 6 2 . . . . A 3 DG H2'' . 34435 1 19 . 1 1 3 3 DG H3' H 1 4.844 0.009 10 2 . . . . A 3 DG H3' . 34435 1 20 . 1 1 3 3 DG H8 H 1 7.683 0.011 10 2 . . . . A 3 DG H8 . 34435 1 21 . 1 1 4 4 DA H1' H 1 6.181 0.012 9 2 . . . . A 4 DA H1' . 34435 1 22 . 1 1 4 4 DA H2' H 1 2.418 0.032 5 2 . . . . A 4 DA H2' . 34435 1 23 . 1 1 4 4 DA H2'' H 1 2.685 0.027 6 2 . . . . A 4 DA H2'' . 34435 1 24 . 1 1 4 4 DA H3' H 1 4.332 0.010 8 2 . . . . A 4 DA H3' . 34435 1 25 . 1 1 4 4 DA H4' H 1 4.013 0.005 8 2 . . . . A 4 DA H4' . 34435 1 26 . 1 1 4 4 DA H8 H 1 7.942 0.008 9 2 . . . . A 4 DA H8 . 34435 1 27 . 1 1 5 5 DG H1 H 1 12.928 0.005 4 2 . . . . A 5 DG H1 . 34435 1 28 . 1 1 5 5 DG H1' H 1 5.867 0.201 6 2 . . . . A 5 DG H1' . 34435 1 29 . 1 1 5 5 DG H2' H 1 2.515 0.007 4 2 . . . . A 5 DG H2' . 34435 1 30 . 1 1 5 5 DG H2'' H 1 2.420 0.012 5 2 . . . . A 5 DG H2'' . 34435 1 31 . 1 1 5 5 DG H3' H 1 4.824 0.002 6 2 . . . . A 5 DG H3' . 34435 1 32 . 1 1 5 5 DG H4' H 1 4.206 0.026 8 2 . . . . A 5 DG H4' . 34435 1 33 . 1 1 5 5 DG H8 H 1 7.954 0.008 12 2 . . . . A 5 DG H8 . 34435 1 34 . 1 1 6 6 DC H1' H 1 6.017 0.009 7 1 . . . . A 6 DC H1' . 34435 1 35 . 1 1 6 6 DC H2' H 1 2.094 0.004 4 1 . . . . A 6 DC H2' . 34435 1 36 . 1 1 6 6 DC H2'' H 1 1.366 0.007 5 1 . . . . A 6 DC H2'' . 34435 1 37 . 1 1 6 6 DC H3' H 1 4.743 0.022 8 1 . . . . A 6 DC H3' . 34435 1 38 . 1 1 6 6 DC H4' H 1 4.172 0.000 1 1 . . . . A 6 DC H4' . 34435 1 39 . 1 1 6 6 DC H5 H 1 4.899 0.010 5 1 . . . . A 6 DC H5 . 34435 1 40 . 1 1 6 6 DC H6 H 1 6.887 0.000 1 1 . . . . A 6 DC H6 . 34435 1 41 . 1 1 7 7 DG H1 H 1 10.284 0.023 11 1 . . . . A 7 DG H1 . 34435 1 42 . 1 1 7 7 DG H1' H 1 6.022 0.009 4 1 . . . . A 7 DG H1' . 34435 1 43 . 1 1 7 7 DG H2' H 1 2.889 0.007 9 1 . . . . A 7 DG H2' . 34435 1 44 . 1 1 7 7 DG H2'' H 1 3.046 0.007 9 1 . . . . A 7 DG H2'' . 34435 1 45 . 1 1 7 7 DG H3' H 1 4.691 0.012 10 1 . . . . A 7 DG H3' . 34435 1 46 . 1 1 7 7 DG H4' H 1 4.477 0.022 10 1 . . . . A 7 DG H4' . 34435 1 47 . 1 1 7 7 DG H5' H 1 4.113 0.004 14 1 . . . . A 7 DG H5' . 34435 1 48 . 1 1 7 7 DG H8 H 1 8.111 0.055 24 1 . . . . A 7 DG H8 . 34435 1 49 . 1 1 8 8 DA H1' H 1 5.423 0.040 6 1 . . . . A 8 DA H1' . 34435 1 50 . 1 1 8 8 DA H2 H 1 7.759 0.011 19 1 . . . . A 8 DA H2 . 34435 1 51 . 1 1 8 8 DA H2' H 1 1.644 0.016 18 1 . . . . A 8 DA H2' . 34435 1 52 . 1 1 8 8 DA H2'' H 1 -0.129 0.008 15 1 . . . . A 8 DA H2'' . 34435 1 53 . 1 1 8 8 DA H3' H 1 4.434 0.000 1 1 . . . . A 8 DA H3' . 34435 1 54 . 1 1 8 8 DA H4' H 1 4.267 0.015 10 1 . . . . A 8 DA H4' . 34435 1 55 . 1 1 8 8 DA H5' H 1 3.880 0.000 2 1 . . . . A 8 DA H5' . 34435 1 56 . 1 1 8 8 DA H8 H 1 7.073 0.006 25 1 . . . . A 8 DA H8 . 34435 1 57 . 1 1 9 9 DG H1 H 1 10.165 0.004 10 2 . . . . A 9 DG H1 . 34435 1 58 . 1 1 9 9 DG H1' H 1 5.828 0.009 8 2 . . . . A 9 DG H1' . 34435 1 59 . 1 1 9 9 DG H2' H 1 2.089 0.007 4 2 . . . . A 9 DG H2' . 34435 1 60 . 1 1 9 9 DG H2'' H 1 1.434 0.003 4 2 . . . . A 9 DG H2'' . 34435 1 61 . 1 1 9 9 DG H3' H 1 4.491 0.000 1 2 . . . . A 9 DG H3' . 34435 1 62 . 1 1 9 9 DG H4' H 1 4.114 0.006 9 2 . . . . A 9 DG H4' . 34435 1 63 . 1 1 9 9 DG H8 H 1 6.919 0.016 11 2 . . . . A 9 DG H8 . 34435 1 64 . 1 1 10 10 DG H1 H 1 10.917 0.010 9 2 . . . . A 10 DG H1 . 34435 1 65 . 1 1 10 10 DG H1' H 1 5.803 0.009 6 2 . . . . A 10 DG H1' . 34435 1 66 . 1 1 10 10 DG H2' H 1 2.095 0.007 5 2 . . . . A 10 DG H2' . 34435 1 67 . 1 1 10 10 DG H2'' H 1 1.443 0.003 5 2 . . . . A 10 DG H2'' . 34435 1 68 . 1 1 10 10 DG H3' H 1 4.433 0.015 9 2 . . . . A 10 DG H3' . 34435 1 69 . 1 1 10 10 DG H4' H 1 4.077 0.006 9 2 . . . . A 10 DG H4' . 34435 1 70 . 1 1 10 10 DG H8 H 1 8.032 0.012 8 2 . . . . A 10 DG H8 . 34435 1 71 . 1 1 11 11 DG H1 H 1 10.137 0.073 9 2 . . . . A 11 DG H1 . 34435 1 72 . 1 1 11 11 DG H1' H 1 5.868 0.016 12 2 . . . . A 11 DG H1' . 34435 1 73 . 1 1 11 11 DG H2' H 1 2.818 0.005 5 2 . . . . A 11 DG H2' . 34435 1 74 . 1 1 11 11 DG H2'' H 1 2.575 0.032 6 2 . . . . A 11 DG H2'' . 34435 1 75 . 1 1 11 11 DG H3' H 1 4.486 0.006 10 2 . . . . A 11 DG H3' . 34435 1 76 . 1 1 11 11 DG H4' H 1 4.083 0.006 9 2 . . . . A 11 DG H4' . 34435 1 77 . 1 1 11 11 DG H8 H 1 8.035 0.005 21 2 . . . . A 11 DG H8 . 34435 1 78 . 1 1 12 12 DA H1' H 1 5.445 0.017 6 2 . . . . A 12 DA H1' . 34435 1 79 . 1 1 12 12 DA H2 H 1 7.918 0.008 10 2 . . . . A 12 DA H2 . 34435 1 80 . 1 1 12 12 DA H2' H 1 2.264 0.007 7 2 . . . . A 12 DA H2' . 34435 1 81 . 1 1 12 12 DA H2'' H 1 0.967 0.007 16 2 . . . . A 12 DA H2'' . 34435 1 82 . 1 1 12 12 DA H3' H 1 4.736 0.009 9 2 . . . . A 12 DA H3' . 34435 1 83 . 1 1 12 12 DA H4' H 1 4.263 0.012 10 2 . . . . A 12 DA H4' . 34435 1 84 . 1 1 12 12 DA H5' H 1 4.012 0.007 8 2 . . . . A 12 DA H5' . 34435 1 85 . 1 1 12 12 DA H8 H 1 7.397 0.009 23 2 . . . . A 12 DA H8 . 34435 1 86 . 1 1 13 13 DG H1 H 1 12.776 0.004 10 2 . . . . A 13 DG H1 . 34435 1 87 . 1 1 13 13 DG H1' H 1 5.359 0.053 6 2 . . . . A 13 DG H1' . 34435 1 88 . 1 1 13 13 DG H2' H 1 2.418 0.030 7 2 . . . . A 13 DG H2' . 34435 1 89 . 1 1 13 13 DG H2'' H 1 2.493 0.009 3 2 . . . . A 13 DG H2'' . 34435 1 90 . 1 1 13 13 DG H3' H 1 4.735 0.004 7 2 . . . . A 13 DG H3' . 34435 1 91 . 1 1 13 13 DG H4' H 1 4.259 0.006 5 2 . . . . A 13 DG H4' . 34435 1 92 . 1 1 13 13 DG H8 H 1 7.845 0.003 13 2 . . . . A 13 DG H8 . 34435 1 93 . 1 1 14 14 DC H1' H 1 5.873 0.006 9 2 . . . . A 14 DC H1' . 34435 1 94 . 1 1 14 14 DC H2' H 1 1.515 0.012 6 2 . . . . A 14 DC H2' . 34435 1 95 . 1 1 14 14 DC H2'' H 1 2.091 0.002 3 2 . . . . A 14 DC H2'' . 34435 1 96 . 1 1 14 14 DC H3' H 1 4.665 0.009 8 2 . . . . A 14 DC H3' . 34435 1 97 . 1 1 14 14 DC H4' H 1 4.079 0.014 6 2 . . . . A 14 DC H4' . 34435 1 98 . 1 1 14 14 DC H5 H 1 4.986 0.004 3 2 . . . . A 14 DC H5 . 34435 1 99 . 1 1 14 14 DC H6 H 1 6.945 0.003 10 2 . . . . A 14 DC H6 . 34435 1 100 . 1 1 15 15 DG H1 H 1 10.771 0.000 1 2 . . . . A 15 DG H1 . 34435 1 101 . 1 1 15 15 DG H1' H 1 5.445 0.005 4 2 . . . . A 15 DG H1' . 34435 1 102 . 1 1 15 15 DG H2' H 1 2.245 0.009 4 2 . . . . A 15 DG H2' . 34435 1 103 . 1 1 15 15 DG H2'' H 1 2.493 0.023 4 2 . . . . A 15 DG H2'' . 34435 1 104 . 1 1 15 15 DG H3' H 1 4.556 0.004 5 2 . . . . A 15 DG H3' . 34435 1 105 . 1 1 15 15 DG H4' H 1 4.244 0.021 5 2 . . . . A 15 DG H4' . 34435 1 106 . 1 1 15 15 DG H8 H 1 8.036 0.018 7 2 . . . . A 15 DG H8 . 34435 1 107 . 1 1 16 16 DA H1' H 1 5.461 0.006 4 1 . . . . A 16 DA H1' . 34435 1 108 . 1 1 16 16 DA H2 H 1 7.747 0.003 4 1 . . . . A 16 DA H2 . 34435 1 109 . 1 1 16 16 DA H2' H 1 2.641 0.002 4 1 . . . . A 16 DA H2' . 34435 1 110 . 1 1 16 16 DA H2'' H 1 2.341 0.004 4 1 . . . . A 16 DA H2'' . 34435 1 111 . 1 1 16 16 DA H3' H 1 4.612 0.011 4 1 . . . . A 16 DA H3' . 34435 1 112 . 1 1 16 16 DA H8 H 1 7.605 0.002 6 1 . . . . A 16 DA H8 . 34435 1 113 . 1 1 17 17 DG H1 H 1 11.090 0.000 1 2 . . . . A 17 DG H1 . 34435 1 114 . 1 1 17 17 DG H1' H 1 5.841 0.013 9 2 . . . . A 17 DG H1' . 34435 1 115 . 1 1 17 17 DG H2' H 1 2.089 0.004 4 2 . . . . A 17 DG H2' . 34435 1 116 . 1 1 17 17 DG H2'' H 1 2.219 0.006 4 2 . . . . A 17 DG H2'' . 34435 1 117 . 1 1 17 17 DG H3' H 1 4.662 0.008 7 2 . . . . A 17 DG H3' . 34435 1 118 . 1 1 17 17 DG H4' H 1 4.049 0.006 5 2 . . . . A 17 DG H4' . 34435 1 119 . 1 1 17 17 DG H8 H 1 7.655 0.005 8 2 . . . . A 17 DG H8 . 34435 1 120 . 1 1 18 18 DG H1 H 1 10.739 0.000 1 2 . . . . A 18 DG H1 . 34435 1 121 . 1 1 18 18 DG H1' H 1 5.594 0.001 8 2 . . . . A 18 DG H1' . 34435 1 122 . 1 1 18 18 DG H2' H 1 2.113 0.007 4 2 . . . . A 18 DG H2' . 34435 1 123 . 1 1 18 18 DG H2'' H 1 2.218 0.008 4 2 . . . . A 18 DG H2'' . 34435 1 124 . 1 1 18 18 DG H3' H 1 4.782 0.007 5 2 . . . . A 18 DG H3' . 34435 1 125 . 1 1 18 18 DG H4' H 1 4.075 0.006 7 2 . . . . A 18 DG H4' . 34435 1 126 . 1 1 18 18 DG H8 H 1 7.664 0.004 9 2 . . . . A 18 DG H8 . 34435 1 127 . 1 1 19 19 DG H1 H 1 10.680 0.000 1 2 . . . . A 19 DG H1 . 34435 1 128 . 1 1 19 19 DG H1' H 1 5.705 0.012 8 2 . . . . A 19 DG H1' . 34435 1 129 . 1 1 19 19 DG H2' H 1 2.430 0.008 5 2 . . . . A 19 DG H2' . 34435 1 130 . 1 1 19 19 DG H2'' H 1 2.497 0.007 6 2 . . . . A 19 DG H2'' . 34435 1 131 . 1 1 19 19 DG H3' H 1 4.844 0.009 10 2 . . . . A 19 DG H3' . 34435 1 132 . 1 1 19 19 DG H8 H 1 7.683 0.011 10 2 . . . . A 19 DG H8 . 34435 1 133 . 1 1 20 20 DA H1' H 1 6.181 0.012 9 2 . . . . A 20 DA H1' . 34435 1 134 . 1 1 20 20 DA H2' H 1 2.685 0.027 6 2 . . . . A 20 DA H2' . 34435 1 135 . 1 1 20 20 DA H2'' H 1 2.418 0.032 5 2 . . . . A 20 DA H2'' . 34435 1 136 . 1 1 20 20 DA H3' H 1 4.332 0.010 8 2 . . . . A 20 DA H3' . 34435 1 137 . 1 1 20 20 DA H4' H 1 4.013 0.005 8 2 . . . . A 20 DA H4' . 34435 1 138 . 1 1 20 20 DA H8 H 1 7.942 0.008 9 2 . . . . A 20 DA H8 . 34435 1 139 . 1 1 21 21 DG H1 H 1 12.928 0.005 4 2 . . . . A 21 DG H1 . 34435 1 140 . 1 1 21 21 DG H1' H 1 5.867 0.201 6 2 . . . . A 21 DG H1' . 34435 1 141 . 1 1 21 21 DG H2' H 1 2.515 0.007 4 2 . . . . A 21 DG H2' . 34435 1 142 . 1 1 21 21 DG H2'' H 1 2.420 0.012 5 2 . . . . A 21 DG H2'' . 34435 1 143 . 1 1 21 21 DG H3' H 1 4.824 0.002 6 2 . . . . A 21 DG H3' . 34435 1 144 . 1 1 21 21 DG H4' H 1 4.206 0.026 8 2 . . . . A 21 DG H4' . 34435 1 145 . 1 1 21 21 DG H8 H 1 7.954 0.008 12 2 . . . . A 21 DG H8 . 34435 1 146 . 1 1 22 22 DC H1' H 1 6.017 0.009 7 1 . . . . A 22 DC H1' . 34435 1 147 . 1 1 22 22 DC H2' H 1 2.094 0.004 4 1 . . . . A 22 DC H2' . 34435 1 148 . 1 1 22 22 DC H2'' H 1 1.366 0.007 5 1 . . . . A 22 DC H2'' . 34435 1 149 . 1 1 22 22 DC H3' H 1 4.743 0.022 8 1 . . . . A 22 DC H3' . 34435 1 150 . 1 1 22 22 DC H4' H 1 4.172 0.000 1 1 . . . . A 22 DC H4' . 34435 1 151 . 1 1 22 22 DC H5 H 1 4.899 0.010 5 1 . . . . A 22 DC H5 . 34435 1 152 . 1 1 22 22 DC H6 H 1 6.832 0.006 10 1 . . . . A 22 DC H6 . 34435 1 153 . 1 1 23 23 DG H1 H 1 10.324 0.023 11 1 . . . . A 23 DG H1 . 34435 1 154 . 1 1 23 23 DG H1' H 1 6.022 0.009 4 1 . . . . A 23 DG H1' . 34435 1 155 . 1 1 23 23 DG H2' H 1 2.889 0.007 9 1 . . . . A 23 DG H2' . 34435 1 156 . 1 1 23 23 DG H2'' H 1 3.046 0.007 9 1 . . . . A 23 DG H2'' . 34435 1 157 . 1 1 23 23 DG H3' H 1 4.691 0.012 10 1 . . . . A 23 DG H3' . 34435 1 158 . 1 1 23 23 DG H4' H 1 4.477 0.022 10 1 . . . . A 23 DG H4' . 34435 1 159 . 1 1 23 23 DG H5' H 1 4.113 0.004 14 1 . . . . A 23 DG H5' . 34435 1 160 . 1 1 23 23 DG H8 H 1 8.283 0.055 24 1 . . . . A 23 DG H8 . 34435 1 161 . 1 1 24 24 DA H1' H 1 5.423 0.040 6 1 . . . . A 24 DA H1' . 34435 1 162 . 1 1 24 24 DA H2 H 1 7.759 0.011 19 1 . . . . A 24 DA H2 . 34435 1 163 . 1 1 24 24 DA H2' H 1 1.644 0.016 18 1 . . . . A 24 DA H2' . 34435 1 164 . 1 1 24 24 DA H2'' H 1 -0.129 0.008 15 1 . . . . A 24 DA H2'' . 34435 1 165 . 1 1 24 24 DA H3' H 1 4.434 0.000 1 1 . . . . A 24 DA H3' . 34435 1 166 . 1 1 24 24 DA H4' H 1 4.267 0.015 10 1 . . . . A 24 DA H4' . 34435 1 167 . 1 1 24 24 DA H5' H 1 3.880 0.000 2 1 . . . . A 24 DA H5' . 34435 1 168 . 1 1 24 24 DA H8 H 1 7.306 0.006 25 1 . . . . A 24 DA H8 . 34435 1 169 . 1 1 25 25 DG H1 H 1 10.165 0.004 10 2 . . . . A 25 DG H1 . 34435 1 170 . 1 1 25 25 DG H1' H 1 5.828 0.009 8 2 . . . . A 25 DG H1' . 34435 1 171 . 1 1 25 25 DG H2' H 1 2.089 0.007 4 2 . . . . A 25 DG H2' . 34435 1 172 . 1 1 25 25 DG H2'' H 1 1.434 0.003 4 2 . . . . A 25 DG H2'' . 34435 1 173 . 1 1 25 25 DG H3' H 1 4.491 0.000 1 2 . . . . A 25 DG H3' . 34435 1 174 . 1 1 25 25 DG H4' H 1 4.114 0.006 9 2 . . . . A 25 DG H4' . 34435 1 175 . 1 1 25 25 DG H8 H 1 6.919 0.016 11 2 . . . . A 25 DG H8 . 34435 1 176 . 1 1 26 26 DG H1 H 1 10.917 0.010 9 2 . . . . A 26 DG H1 . 34435 1 177 . 1 1 26 26 DG H1' H 1 5.803 0.009 6 2 . . . . A 26 DG H1' . 34435 1 178 . 1 1 26 26 DG H2' H 1 2.095 0.007 5 2 . . . . A 26 DG H2' . 34435 1 179 . 1 1 26 26 DG H2'' H 1 1.443 0.003 5 2 . . . . A 26 DG H2'' . 34435 1 180 . 1 1 26 26 DG H3' H 1 4.433 0.015 9 2 . . . . A 26 DG H3' . 34435 1 181 . 1 1 26 26 DG H4' H 1 4.077 0.006 9 2 . . . . A 26 DG H4' . 34435 1 182 . 1 1 26 26 DG H8 H 1 8.032 0.012 8 2 . . . . A 26 DG H8 . 34435 1 183 . 1 1 27 27 DG H1 H 1 10.137 0.073 9 2 . . . . A 27 DG H1 . 34435 1 184 . 1 1 27 27 DG H1' H 1 5.868 0.016 12 2 . . . . A 27 DG H1' . 34435 1 185 . 1 1 27 27 DG H2' H 1 2.818 0.005 5 2 . . . . A 27 DG H2' . 34435 1 186 . 1 1 27 27 DG H2'' H 1 2.575 0.032 6 2 . . . . A 27 DG H2'' . 34435 1 187 . 1 1 27 27 DG H3' H 1 4.486 0.006 10 2 . . . . A 27 DG H3' . 34435 1 188 . 1 1 27 27 DG H4' H 1 4.083 0.006 9 2 . . . . A 27 DG H4' . 34435 1 189 . 1 1 27 27 DG H8 H 1 8.035 0.005 21 2 . . . . A 27 DG H8 . 34435 1 190 . 1 1 28 28 DA H1' H 1 5.445 0.017 6 2 . . . . A 28 DA H1' . 34435 1 191 . 1 1 28 28 DA H2 H 1 7.918 0.008 10 2 . . . . A 28 DA H2 . 34435 1 192 . 1 1 28 28 DA H2' H 1 2.264 0.007 7 2 . . . . A 28 DA H2' . 34435 1 193 . 1 1 28 28 DA H2'' H 1 0.967 0.007 16 2 . . . . A 28 DA H2'' . 34435 1 194 . 1 1 28 28 DA H3' H 1 4.736 0.009 9 2 . . . . A 28 DA H3' . 34435 1 195 . 1 1 28 28 DA H4' H 1 4.263 0.012 10 2 . . . . A 28 DA H4' . 34435 1 196 . 1 1 28 28 DA H5' H 1 4.012 0.007 8 2 . . . . A 28 DA H5' . 34435 1 197 . 1 1 28 28 DA H8 H 1 7.429 0.009 23 2 . . . . A 28 DA H8 . 34435 1 198 . 1 1 29 29 DG H1 H 1 12.776 0.004 10 2 . . . . A 29 DG H1 . 34435 1 199 . 1 1 29 29 DG H1' H 1 5.359 0.053 6 2 . . . . A 29 DG H1' . 34435 1 200 . 1 1 29 29 DG H2' H 1 2.418 0.030 7 2 . . . . A 29 DG H2' . 34435 1 201 . 1 1 29 29 DG H2'' H 1 2.493 0.009 3 2 . . . . A 29 DG H2'' . 34435 1 202 . 1 1 29 29 DG H3' H 1 4.735 0.004 7 2 . . . . A 29 DG H3' . 34435 1 203 . 1 1 29 29 DG H4' H 1 4.259 0.006 5 2 . . . . A 29 DG H4' . 34435 1 204 . 1 1 29 29 DG H8 H 1 7.845 0.003 13 2 . . . . A 29 DG H8 . 34435 1 205 . 1 1 30 30 DC H1' H 1 5.873 0.006 9 2 . . . . A 30 DC H1' . 34435 1 206 . 1 1 30 30 DC H2' H 1 2.091 0.002 3 2 . . . . A 30 DC H2' . 34435 1 207 . 1 1 30 30 DC H2'' H 1 1.515 0.012 6 2 . . . . A 30 DC H2'' . 34435 1 208 . 1 1 30 30 DC H3' H 1 4.665 0.009 8 2 . . . . A 30 DC H3' . 34435 1 209 . 1 1 30 30 DC H4' H 1 4.079 0.014 6 2 . . . . A 30 DC H4' . 34435 1 210 . 1 1 30 30 DC H5 H 1 4.986 0.004 3 2 . . . . A 30 DC H5 . 34435 1 211 . 1 1 30 30 DC H6 H 1 6.945 0.003 10 2 . . . . A 30 DC H6 . 34435 1 212 . 1 1 31 31 DG H1' H 1 5.445 0.005 4 2 . . . . A 31 DG H1' . 34435 1 213 . 1 1 31 31 DG H2' H 1 2.245 0.009 4 2 . . . . A 31 DG H2' . 34435 1 214 . 1 1 31 31 DG H2'' H 1 2.493 0.023 4 2 . . . . A 31 DG H2'' . 34435 1 215 . 1 1 31 31 DG H3' H 1 4.556 0.004 5 2 . . . . A 31 DG H3' . 34435 1 216 . 1 1 31 31 DG H4' H 1 4.244 0.021 5 2 . . . . A 31 DG H4' . 34435 1 217 . 1 1 31 31 DG H8 H 1 8.036 0.018 7 2 . . . . A 31 DG H8 . 34435 1 218 . 2 2 1 1 LWQ H8 H 1 7.816 0.010 2 4 . . . . A 101 LWQ H8 . 34435 1 219 . 2 2 1 1 LWQ H11 H 1 7.816 0.010 2 4 . . . . A 101 LWQ H11 . 34435 1 220 . 2 2 1 1 LWQ H14 H 1 7.816 0.010 2 4 . . . . A 101 LWQ H14 . 34435 1 221 . 2 2 1 1 LWQ H17 H 1 7.816 0.010 2 4 . . . . A 101 LWQ H17 . 34435 1 222 . 2 2 1 1 LWQ H18 H 1 4.678 0.010 10 6 . . . . A 101 LWQ H18 . 34435 1 223 . 2 2 1 1 LWQ H19 H 1 4.678 0.010 10 6 . . . . A 101 LWQ H19 . 34435 1 224 . 2 2 1 1 LWQ H20 H 1 4.678 0.010 10 6 . . . . A 101 LWQ H20 . 34435 1 225 . 2 2 1 1 LWQ H21 H 1 4.678 0.010 10 6 . . . . A 101 LWQ H21 . 34435 1 226 . 2 2 1 1 LWQ H22 H 1 4.678 0.010 10 6 . . . . A 101 LWQ H22 . 34435 1 227 . 2 2 1 1 LWQ H23 H 1 4.678 0.010 10 6 . . . . A 101 LWQ H23 . 34435 1 228 . 2 2 1 1 LWQ H6 H 1 8.976 0.012 26 2 . . . . A 101 LWQ H6 . 34435 1 229 . 2 2 1 1 LWQ H13 H 1 8.976 0.012 26 2 . . . . A 101 LWQ H13 . 34435 1 230 . 2 2 1 1 LWQ H7 H 1 8.753 0.005 29 2 . . . . A 101 LWQ H7 . 34435 1 231 . 2 2 1 1 LWQ H12 H 1 8.753 0.005 29 2 . . . . A 101 LWQ H12 . 34435 1 232 . 2 2 1 1 LWQ H4 H 1 10.913 0.006 18 2 . . . . A 101 LWQ H4 . 34435 1 233 . 2 2 1 1 LWQ H5 H 1 10.913 0.006 18 2 . . . . A 101 LWQ H5 . 34435 1 234 . 2 2 1 1 LWQ H1 H 1 8.094 0.113 4 2 . . . . A 101 LWQ H1 . 34435 1 235 . 2 2 1 1 LWQ H2 H 1 8.094 0.113 4 2 . . . . A 101 LWQ H2 . 34435 1 stop_ save_