data_19912 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19912 _Entry.Title ; MAJOR GROOVE ORIENTATION OF THE (2S)-N6-(2-HYDROXY-3-BUTEN-1-YL)-2'-DEOXYADENOSINE DNA ADDUCT INDUCED BY 1,2-EPOXY-3-BUTENE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-04-16 _Entry.Accession_date 2014-04-16 _Entry.Last_release_date 2014-10-06 _Entry.Original_release_date 2014-10-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Ewa Kowal . A. . 19912 2 Srikanth Kotapati . . . 19912 3 Michael Turo . . . 19912 4 Natalia Tretyakova . . . 19912 5 Michael Stone . P. . 19912 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19912 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '11 mer' . 19912 1,2-EPOXY-3-BUTENE . 19912 '(2S)-N6-(2-HYDROXY-3-BUTEN-1-YL)-2'-DEOXYADENOSINE ADDUCT' . 19912 'B-form DNA' . 19912 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 19912 homonucl_NOEs 1 19912 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 163 19912 'homonuclear NOE values' 296 19912 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 . . 2014-10-06 2014-04-16 original author . 19912 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2mnx 'BMRB Entry Tracking System' 19912 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19912 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25238403 _Citation.Full_citation . _Citation.Title 'Major Groove Orientation of the (2S)-N(6)-(2-Hydroxy-3-buten-1-yl)-2'-deoxyadenosine DNA Adduct Induced by 1,2-Epoxy-3-butene' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Res. Toxicol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ewa Kowal . A. . 19912 1 2 Srikanth Kotapati . . . 19912 1 3 Michael Turo . . . 19912 1 4 Natalia Tretyakova . . . 19912 1 5 Michael Stone . P. . 19912 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19912 _Assembly.ID 1 _Assembly.Name 'DNA duplex' _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 'DNA (5'-D(*CP*GP*GP*AP*CP*(6HB)P*AP*GP*AP*AP*G)-3')' 1 $DNA_(5'-D(*CP*GP*GP*AP*CP*(6HB)P*AP*GP*AP*AP*G)-3') A . yes native no no . . . 19912 1 2 'DNA (5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3')' 2 $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') B . yes native no no . . . 19912 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*CP*GP*GP*AP*CP*(6HB)P*AP*GP*AP*AP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*CP*GP*GP*AP*CP*(6HB)P*AP*GP*AP*AP*G)-3') _Entity.Entry_ID 19912 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*GP*GP*AP*CP*(6HB)P*AP*GP*AP*AP*G)-3') _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 CGGACXAGAAG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3084.065 _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 . DC . 19912 1 2 . DG . 19912 1 3 . DG . 19912 1 4 . DA . 19912 1 5 . DC . 19912 1 6 . 6HB . 19912 1 7 . DA . 19912 1 8 . DG . 19912 1 9 . DA . 19912 1 10 . DA . 19912 1 11 . DG . 19912 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 . DC 1 1 19912 1 . DG 2 2 19912 1 . DG 3 3 19912 1 . DA 4 4 19912 1 . DC 5 5 19912 1 . 6HB 6 6 19912 1 . DA 7 7 19912 1 . DG 8 8 19912 1 . DA 9 9 19912 1 . DA 10 10 19912 1 . DG 11 11 19912 1 stop_ save_ save_DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') _Entity.Entry_ID 19912 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CTTCTTGTCCG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3291.174 _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 12 DC . 19912 2 2 13 DT . 19912 2 3 14 DT . 19912 2 4 15 DC . 19912 2 5 16 DT . 19912 2 6 17 DT . 19912 2 7 18 DG . 19912 2 8 19 DT . 19912 2 9 20 DC . 19912 2 10 21 DC . 19912 2 11 22 DG . 19912 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 19912 2 . DT 2 2 19912 2 . DT 3 3 19912 2 . DC 4 4 19912 2 . DT 5 5 19912 2 . DT 6 6 19912 2 . DG 7 7 19912 2 . DT 8 8 19912 2 . DC 9 9 19912 2 . DC 10 10 19912 2 . DG 11 11 19912 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 19912 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_(5'-D(*CP*GP*GP*AP*CP*(6HB)P*AP*GP*AP*AP*G)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19912 1 2 2 $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19912 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 19912 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_(5'-D(*CP*GP*GP*AP*CP*(6HB)P*AP*GP*AP*AP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19912 1 2 2 $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19912 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_6HB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_6HB _Chem_comp.Entry_ID 19912 _Chem_comp.ID 6HB _Chem_comp.Provenance PDB _Chem_comp.Name '2'-deoxy-N-[(2S)-2-hydroxybut-3-en-1-yl]adenosine 5'-(dihydrogen phosphate)' _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 6HB _Chem_comp.PDB_code 6HB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-04-19 _Chem_comp.Modified_date 2014-04-19 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 6HB _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 27 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H20N5O7P/c1-2-8(20)4-15-13-12-14(17-6-16-13)19(7-18-12)11-3-9(21)10(26-11)5-25-27(22,23)24/h2,6-11,20-21H,1,3-5H2,(H,15,16,17)(H2,22,23,24)/t8-,9-,10+,11+/m0/s1 _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 DA _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H20 N5 O7 P' _Chem_comp.Formula_weight 401.312 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2MNX _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=CC(CNc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 19912 6HB C=C[C@@H](CNc1c2c(ncn1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19912 6HB InChI=1S/C14H20N5O7P/c1-2-8(20)4-15-13-12-14(17-6-16-13)19(7-18-12)11-3-9(21)10(26-11)5-25-27(22,23)24/h2,6-11,20-21H,1,3-5H2,(H,15,16,17)(H2,22,23,24)/t8-,9-,10+,11+/m0/s1 InChI InChI 1.03 19912 6HB KQKWEOLKIBWBEK-UKKRHICBSA-N InChIKey InChI 1.03 19912 6HB O[C@H](CNc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C=C SMILES_CANONICAL CACTVS 3.385 19912 6HB O[CH](CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C=C SMILES CACTVS 3.385 19912 6HB O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)NCC(O)/C=C)CC3O SMILES ACDLabs 12.01 19912 6HB 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 '2'-deoxy-N-[(2S)-2-hydroxybut-3-en-1-yl]adenosine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 12.01 19912 6HB '[(2R,3S,5R)-3-oxidanyl-5-[6-[[(2S)-2-oxidanylbut-3-enyl]amino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19912 6HB 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 P P P P . P . . N 0 . . . 1 no no . . . . 7.596 . -6.448 . 18.878 . -5.979 -1.628 0.223 1 . 19912 6HB OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 8.402 . -7.632 . 19.271 . -7.141 -1.040 -0.479 2 . 19912 6HB OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 7.968 . -5.717 . 17.640 . -5.362 -2.820 -0.666 3 . 19912 6HB O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 6.039 . -6.886 . 18.754 . -4.859 -0.493 0.451 4 . 19912 6HB C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 5.402 . -7.669 . 19.764 . -4.315 0.288 -0.614 5 . 19912 6HB C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 3.935 . -8.017 . 19.466 . -3.282 1.267 -0.052 6 . 19912 6HB O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 3.097 . -6.863 . 19.572 . -2.137 0.555 0.465 7 . 19912 6HB C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 2.416 . -6.691 . 18.340 . -1.042 1.486 0.495 8 . 19912 6HB N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 2.400 . -5.239 . 18.047 . 0.214 0.787 0.212 9 . 19912 6HB C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 3.475 . -4.411 . 17.835 . 0.348 -0.389 -0.465 10 . 19912 6HB N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 3.152 . -3.182 . 17.534 . 1.604 -0.722 -0.532 11 . 19912 6HB C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 1.747 . -3.196 . 17.567 . 2.354 0.216 0.095 12 . 19912 6HB C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 0.721 . -2.239 . 17.328 . 3.728 0.385 0.335 13 . 19912 6HB N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 0.878 . -0.957 . 16.961 . 4.646 -0.547 -0.119 14 . 19912 6HB CA CA CA CA . C . . N 0 . . . 1 no no . . . . 2.128 . -0.194 . 16.762 . 6.075 -0.353 0.140 15 . 19912 6HB CB CB CB CB . C . . S 0 . . . 1 no no . . . . 2.470 . -0.023 . 15.287 . 6.864 -1.517 -0.464 16 . 19912 6HB OB OB OB OB . O . . N 0 . . . 1 no no . . . . 3.428 . 1.003 . 15.221 . 6.731 -1.496 -1.886 17 . 19912 6HB CC CC CC CC . C . . N 0 . . . 1 no no . . . . 3.059 . -1.295 . 14.723 . 8.319 -1.383 -0.093 18 . 19912 6HB CD CD CD CD . C . . N 0 . . . 1 no no . . . . 4.182 . -1.416 . 14.040 . 8.909 -2.329 0.594 19 . 19912 6HB C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 1.286 . -4.449 . 17.893 . 1.471 1.198 0.575 20 . 19912 6HB N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -0.011 . -4.856 . 18.016 . 1.963 2.241 1.236 21 . 19912 6HB C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -0.861 . -3.864 . 17.786 . 3.259 2.356 1.440 22 . 19912 6HB N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . -0.570 . -2.610 . 17.452 . 4.127 1.460 1.007 23 . 19912 6HB C3' C3' C3' C3' . C . . S 0 . . . 1 no no . . . . 3.767 . -8.658 . 18.078 . -2.683 2.139 -1.186 24 . 19912 6HB C2' C2' C2' C2' . C . . N 0 . . . 1 no no . . . . 3.158 . -7.505 . 17.275 . -1.312 2.545 -0.592 25 . 19912 6HB O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 2.958 . -9.826 . 18.190 . -3.495 3.289 -1.427 26 . 19912 6HB H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 8.722 . -6.134 . 17.240 . -4.595 -3.252 -0.267 27 . 19912 6HB H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . 5.963 . -8.609 . 19.876 . -3.836 -0.369 -1.340 28 . 19912 6HB H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 5.437 . -7.107 . 20.709 . -5.115 0.845 -1.102 29 . 19912 6HB H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 3.614 . -8.758 . 20.212 . -3.727 1.892 0.721 30 . 19912 6HB H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 1.383 . -7.062 . 18.416 . -0.988 1.964 1.472 31 . 19912 6HB H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 4.499 . -4.747 . 17.911 . -0.468 -0.960 -0.882 32 . 19912 6HB HN HN HN HN . H . . N 0 . . . 1 no no . . . . 0.377 . -0.437 . 17.653 . 4.343 -1.327 -0.609 33 . 19912 6HB HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 2.952 . -0.729 . 17.257 . 6.403 0.582 -0.314 34 . 19912 6HB HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . 2.012 . 0.801 . 17.216 . 6.248 -0.316 1.215 35 . 19912 6HB HB HB HB HB . H . . N 0 . . . 1 no no . . . . 1.561 . 0.244 . 14.728 . 6.476 -2.459 -0.076 36 . 19912 6HB HOB HOB HOB HOB . H . . N 0 . . . 1 no no . . . . 3.060 . 1.804 . 15.575 . 7.058 -0.685 -2.300 37 . 19912 6HB HC HC HC HC . H . . N 0 . . . 1 no no . . . . 2.501 . -2.203 . 14.898 . 8.874 -0.507 -0.394 38 . 19912 6HB HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 4.498 . -2.387 . 13.688 . 9.952 -2.233 0.860 39 . 19912 6HB HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 4.785 . -0.544 . 13.833 . 8.354 -3.205 0.895 40 . 19912 6HB H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -1.910 . -4.102 . 17.881 . 3.625 3.216 1.981 41 . 19912 6HB H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 4.758 . -8.905 . 17.669 . -2.555 1.556 -2.098 42 . 19912 6HB H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 3.942 . -6.902 . 16.793 . -1.367 3.540 -0.150 43 . 19912 6HB H2'' H2'' H2'' H2'' . H . . N 0 . . . 0 no no . . . . 2.462 . -7.881 . 16.510 . -0.539 2.510 -1.360 44 . 19912 6HB H4 H4 H4 H4 . H . . N 0 . . . 1 no yes . . . . 3.417 . -10.482 . 18.702 . -3.162 3.866 -2.128 45 . 19912 6HB OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . . . . . . . -6.451 -2.210 1.648 46 . 19912 6HB H1 H1 H1 H1 . H . . N 0 . . . 1 no yes . . . . . . . . . . -7.126 -2.900 1.586 47 . 19912 6HB 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 CD CC no N 1 . 19912 6HB 2 . SING CC CB no N 2 . 19912 6HB 3 . SING OB CB no N 3 . 19912 6HB 4 . SING CB CA no N 4 . 19912 6HB 5 . SING CA N6 no N 5 . 19912 6HB 6 . SING N6 C6 no N 6 . 19912 6HB 7 . SING C2' C3' no N 7 . 19912 6HB 8 . SING C2' C1' no N 8 . 19912 6HB 9 . DOUB C6 N1 yes N 9 . 19912 6HB 10 . SING C6 C5 yes N 10 . 19912 6HB 11 . SING N1 C2 yes N 11 . 19912 6HB 12 . SING N7 C5 yes N 12 . 19912 6HB 13 . DOUB N7 C8 yes N 13 . 19912 6HB 14 . DOUB C5 C4 yes N 14 . 19912 6HB 15 . SING OP2 P no N 15 . 19912 6HB 16 . DOUB C2 N3 yes N 16 . 19912 6HB 17 . SING C8 N9 yes N 17 . 19912 6HB 18 . SING C4 N3 yes N 18 . 19912 6HB 19 . SING C4 N9 yes N 19 . 19912 6HB 20 . SING N9 C1' no N 20 . 19912 6HB 21 . SING C3' O3' no N 21 . 19912 6HB 22 . SING C3' C4' no N 22 . 19912 6HB 23 . SING C1' O4' no N 23 . 19912 6HB 24 . SING O5' P no N 24 . 19912 6HB 25 . SING O5' C5' no N 25 . 19912 6HB 26 . DOUB P OP1 no N 26 . 19912 6HB 27 . SING C4' O4' no N 27 . 19912 6HB 28 . SING C4' C5' no N 28 . 19912 6HB 29 . SING OP2 H3 no N 29 . 19912 6HB 30 . SING C5' H5'' no N 30 . 19912 6HB 31 . SING C5' H5' no N 31 . 19912 6HB 32 . SING C4' H4' no N 32 . 19912 6HB 33 . SING C1' H1' no N 33 . 19912 6HB 34 . SING C8 H8 no N 34 . 19912 6HB 35 . SING N6 HN no N 35 . 19912 6HB 36 . SING CA HA1 no N 36 . 19912 6HB 37 . SING CA HA2 no N 37 . 19912 6HB 38 . SING CB HB no N 38 . 19912 6HB 39 . SING OB HOB no N 39 . 19912 6HB 40 . SING CC HC no N 40 . 19912 6HB 41 . SING CD HD2 no N 41 . 19912 6HB 42 . SING CD HD1 no N 42 . 19912 6HB 43 . SING C2 H2 no N 43 . 19912 6HB 44 . SING C3' H3' no N 44 . 19912 6HB 45 . SING C2' H2' no N 45 . 19912 6HB 46 . SING C2' H2'' no N 46 . 19912 6HB 47 . SING O3' H4 no N 47 . 19912 6HB 48 . SING P OP3 no N 48 . 19912 6HB 49 . SING OP3 H1 no N 49 . 19912 6HB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19912 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'DNA (5'-D(*CP*GP*GP*AP*CP*(6HB)P*AP*GP*AP*AP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*CP*GP*GP*AP*CP*(6HB)P*AP*GP*AP*AP*G)-3') . . 0.51 . . mM . . . . 19912 1 2 'DNA (5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3')' 'natural abundance' . . 2 $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') . . 0.51 . . mM . . . . 19912 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19912 1 4 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 19912 1 5 'sodium phosphate (pH 7)' 'natural abundance' . . . . . . 10 . . mM . . . . 19912 1 6 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19912 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19912 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'DNA (5'-D(*CP*GP*GP*AP*CP*(6HB)P*AP*GP*AP*AP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(*CP*GP*GP*AP*CP*(6HB)P*AP*GP*AP*AP*G)-3') . . 0.51 . . mM . . . . 19912 2 2 'DNA (5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3')' 'natural abundance' . . 2 $DNA_(5'-D(*CP*TP*TP*CP*TP*TP*GP*TP*CP*CP*G)-3') . . 0.51 . . mM . . . . 19912 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19912 2 4 EDTA 'natural abundance' . . . . . . 50 . . uM . . . . 19912 2 5 'sodium phosphate (pH 7)' 'natural abundance' . . . . . . 10 . . mM . . . . 19912 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19912 2 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19912 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 19912 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 19912 1 pH 7 . pH 19912 1 pressure 1 . atm 19912 1 temperature 288 . K 19912 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19912 _Sample_condition_list.ID 2 _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 19912 2 pH 7 . pH 19912 2 pressure 1 . atm 19912 2 temperature 283 . K 19912 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19912 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19912 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19912 1 processing 19912 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19912 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19912 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19912 2 'data analysis' 19912 2 'peak picking' 19912 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19912 _Software.ID 3 _Software.Name AMBER _Software.Version . _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' . . 19912 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19912 3 'structure solution' 19912 3 stop_ save_ save_CORMA _Software.Sf_category software _Software.Sf_framecode CORMA _Software.Entry_ID 19912 _Software.ID 4 _Software.Name CORMA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'James, T. L.' . . 19912 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19912 4 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 19912 _Software.ID 5 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brandan A. Borgias, T. L. James' . . 19912 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'conversion of intensities to distance restraints' 19912 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19912 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19912 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 19912 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 19912 1 2 spectrometer_2 Bruker Avance . 600 . . . 19912 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 19912 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 19912 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19912 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19912 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19912 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Chemical shifts were referenced to the chemical shift of water resonance at the corresponding temperature, with respect to DSS.' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.868 internal direct 1 . . . . . . . . . 19912 1 stop_ save_ save_chemical_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_2 _Chem_shift_reference.Entry_ID 19912 _Chem_shift_reference.ID 2 _Chem_shift_reference.Details 'Chemical shifts were referenced to the chemical shift of water resonance at the corresponding temperature, with respect to DSS.' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.916 internal direct 1 . . . . . . . . . 19912 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19912 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' 1 $sample_1 . 19912 1 2 '2D 1H-1H COSY' 1 $sample_1 . 19912 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 19912 1 2 $SPARKY . . 19912 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DC H1' H 1 5.743 0.01 . 1 . . . . 1 DC H1' . 19912 1 2 . 1 1 1 1 DC H2' H 1 1.846 0.01 . 1 . . . . 1 DC H2' . 19912 1 3 . 1 1 1 1 DC H2'' H 1 2.346 0.01 . 1 . . . . 1 DC H2'' . 19912 1 4 . 1 1 1 1 DC H3' H 1 4.689 0.01 . 1 . . . . 1 DC H3' . 19912 1 5 . 1 1 1 1 DC H5 H 1 5.902 0.01 . 1 . . . . 1 DC H5 . 19912 1 6 . 1 1 1 1 DC H6 H 1 7.591 0.01 . 1 . . . . 1 DC H6 . 19912 1 7 . 1 1 2 2 DG H1' H 1 5.447 0.01 . 1 . . . . 2 DG H1' . 19912 1 8 . 1 1 2 2 DG H2' H 1 2.740 0.01 . 1 . . . . 2 DG H2' . 19912 1 9 . 1 1 2 2 DG H2'' H 1 2.696 0.01 . 1 . . . . 2 DG H2'' . 19912 1 10 . 1 1 2 2 DG H3' H 1 4.980 0.01 . 1 . . . . 2 DG H3' . 19912 1 11 . 1 1 2 2 DG H8 H 1 7.917 0.01 . 1 . . . . 2 DG H8 . 19912 1 12 . 1 1 3 3 DG H1' H 1 5.699 0.01 . 1 . . . . 3 DG H1' . 19912 1 13 . 1 1 3 3 DG H2' H 1 2.686 0.01 . 1 . . . . 3 DG H2' . 19912 1 14 . 1 1 3 3 DG H2'' H 1 2.819 0.01 . 1 . . . . 3 DG H2'' . 19912 1 15 . 1 1 3 3 DG H3' H 1 5.057 0.01 . 1 . . . . 3 DG H3' . 19912 1 16 . 1 1 3 3 DG H8 H 1 7.824 0.01 . 1 . . . . 3 DG H8 . 19912 1 17 . 1 1 4 4 DA H1' H 1 6.205 0.01 . 1 . . . . 4 DA H1' . 19912 1 18 . 1 1 4 4 DA H2 H 1 7.797 0.01 . 1 . . . . 4 DA H2 . 19912 1 19 . 1 1 4 4 DA H2' H 1 2.632 0.01 . 1 . . . . 4 DA H2' . 19912 1 20 . 1 1 4 4 DA H2'' H 1 2.919 0.01 . 1 . . . . 4 DA H2'' . 19912 1 21 . 1 1 4 4 DA H3' H 1 5.052 0.01 . 1 . . . . 4 DA H3' . 19912 1 22 . 1 1 4 4 DA H8 H 1 8.151 0.01 . 1 . . . . 4 DA H8 . 19912 1 23 . 1 1 5 5 DC H1' H 1 5.512 0.01 . 1 . . . . 5 DC H1' . 19912 1 24 . 1 1 5 5 DC H2' H 1 1.855 0.01 . 1 . . . . 5 DC H2' . 19912 1 25 . 1 1 5 5 DC H2'' H 1 2.306 0.01 . 1 . . . . 5 DC H2'' . 19912 1 26 . 1 1 5 5 DC H3' H 1 4.810 0.01 . 1 . . . . 5 DC H3' . 19912 1 27 . 1 1 5 5 DC H5 H 1 5.168 0.01 . 1 . . . . 5 DC H5 . 19912 1 28 . 1 1 5 5 DC H6 H 1 7.153 0.01 . 1 . . . . 5 DC H6 . 19912 1 29 . 1 1 6 6 6HB H1' H 1 5.589 0.01 . 1 . . . . 6 6HB H1' . 19912 1 30 . 1 1 6 6 6HB H2 H 1 6.945 0.01 . 1 . . . . 6 6HB H2 . 19912 1 31 . 1 1 6 6 6HB H2' H 1 2.640 0.01 . 1 . . . . 6 6HB H2' . 19912 1 32 . 1 1 6 6 6HB H2'' H 1 2.687 0.01 . 1 . . . . 6 6HB H2'' . 19912 1 33 . 1 1 6 6 6HB H3' H 1 5.014 0.01 . 1 . . . . 6 6HB H3' . 19912 1 34 . 1 1 6 6 6HB H8 H 1 8.195 0.01 . 1 . . . . 6 6HB H8 . 19912 1 35 . 1 1 6 6 6HB Ha1 H 1 3.962 0.01 . 1 . . . . 6 6HB Ha1 . 19912 1 36 . 1 1 6 6 6HB Ha2 H 1 2.857 0.01 . 1 . . . . 6 6HB Ha2 . 19912 1 37 . 1 1 6 6 6HB Hb H 1 4.292 0.01 . 1 . . . . 6 6HB Hb . 19912 1 38 . 1 1 6 6 6HB Hc H 1 5.891 0.01 . 1 . . . . 6 6HB Hc . 19912 1 39 . 1 1 6 6 6HB Hd1 H 1 5.305 0.01 . 1 . . . . 6 6HB Hd1 . 19912 1 40 . 1 1 6 6 6HB Hd2 H 1 5.407 0.01 . 1 . . . . 6 6HB Hd2 . 19912 1 41 . 1 1 7 7 DA H1' H 1 6.098 0.01 . 1 . . . . 7 DA H1' . 19912 1 42 . 1 1 7 7 DA H2 H 1 7.594 0.01 . 1 . . . . 7 DA H2 . 19912 1 43 . 1 1 7 7 DA H2' H 1 2.642 0.01 . 1 . . . . 7 DA H2' . 19912 1 44 . 1 1 7 7 DA H2'' H 1 2.897 0.01 . 1 . . . . 7 DA H2'' . 19912 1 45 . 1 1 7 7 DA H3' H 1 5.066 0.01 . 1 . . . . 7 DA H3' . 19912 1 46 . 1 1 7 7 DA H8 H 1 8.116 0.01 . 1 . . . . 7 DA H8 . 19912 1 47 . 1 1 8 8 DG H1' H 1 5.238 0.01 . 1 . . . . 8 DG H1' . 19912 1 48 . 1 1 8 8 DG H2' H 1 2.491 0.01 . 1 . . . . 8 DG H2' . 19912 1 49 . 1 1 8 8 DG H2'' H 1 2.600 0.01 . 1 . . . . 8 DG H2'' . 19912 1 50 . 1 1 8 8 DG H3' H 1 4.973 0.01 . 1 . . . . 8 DG H3' . 19912 1 51 . 1 1 8 8 DG H8 H 1 7.623 0.01 . 1 . . . . 8 DG H8 . 19912 1 52 . 1 1 9 9 DA H1' H 1 5.921 0.01 . 1 . . . . 9 DA H1' . 19912 1 53 . 1 1 9 9 DA H2 H 1 7.684 0.01 . 1 . . . . 9 DA H2 . 19912 1 54 . 1 1 9 9 DA H2' H 1 2.583 0.01 . 1 . . . . 9 DA H2' . 19912 1 55 . 1 1 9 9 DA H2'' H 1 2.853 0.01 . 1 . . . . 9 DA H2'' . 19912 1 56 . 1 1 9 9 DA H3' H 1 5.024 0.01 . 1 . . . . 9 DA H3' . 19912 1 57 . 1 1 9 9 DA H8 H 1 8.042 0.01 . 1 . . . . 9 DA H8 . 19912 1 58 . 1 1 10 10 DA H1' H 1 6.026 0.01 . 1 . . . . 10 DA H1' . 19912 1 59 . 1 1 10 10 DA H2 H 1 7.327 0.01 . 1 . . . . 10 DA H2 . 19912 1 60 . 1 1 10 10 DA H2' H 1 2.855 0.01 . 1 . . . . 10 DA H2' . 19912 1 61 . 1 1 10 10 DA H2'' H 1 2.560 0.01 . 1 . . . . 10 DA H2'' . 19912 1 62 . 1 1 10 10 DA H3' H 1 5.013 0.01 . 1 . . . . 10 DA H3' . 19912 1 63 . 1 1 10 10 DA H8 H 1 8.020 0.01 . 1 . . . . 10 DA H8 . 19912 1 64 . 1 1 11 11 DG H1' H 1 5.998 0.01 . 1 . . . . 11 DG H1' . 19912 1 65 . 1 1 11 11 DG H2' H 1 2.256 0.01 . 1 . . . . 11 DG H2' . 19912 1 66 . 1 1 11 11 DG H2'' H 1 2.349 0.01 . 1 . . . . 11 DG H2'' . 19912 1 67 . 1 1 11 11 DG H3' H 1 4.604 0.01 . 1 . . . . 11 DG H3' . 19912 1 68 . 1 1 11 11 DG H8 H 1 7.573 0.01 . 1 . . . . 11 DG H8 . 19912 1 69 . 2 2 1 1 DC H1' H 1 5.912 0.01 . 1 . . . B 12 DC H1' . 19912 1 70 . 2 2 1 1 DC H2' H 1 2.635 0.01 . 1 . . . B 12 DC H2' . 19912 1 71 . 2 2 1 1 DC H2'' H 1 2.326 0.01 . 1 . . . B 12 DC H2'' . 19912 1 72 . 2 2 1 1 DC H3' H 1 4.684 0.01 . 1 . . . B 12 DC H3' . 19912 1 73 . 2 2 1 1 DC H5 H 1 5.985 0.01 . 1 . . . B 12 DC H5 . 19912 1 74 . 2 2 1 1 DC H6 H 1 7.935 0.01 . 1 . . . B 12 DC H6 . 19912 1 75 . 2 2 2 2 DT H1' H 1 6.224 0.01 . 1 . . . B 13 DT H1' . 19912 1 76 . 2 2 2 2 DT H2' H 1 2.668 0.01 . 1 . . . B 13 DT H2' . 19912 1 77 . 2 2 2 2 DT H2'' H 1 2.291 0.01 . 1 . . . B 13 DT H2'' . 19912 1 78 . 2 2 2 2 DT H3' H 1 4.931 0.01 . 1 . . . B 13 DT H3' . 19912 1 79 . 2 2 2 2 DT H6 H 1 7.692 0.01 . 1 . . . B 13 DT H6 . 19912 1 80 . 2 2 2 2 DT H71 H 1 1.713 0.01 . 1 . . . B 13 DT H7 . 19912 1 81 . 2 2 2 2 DT H72 H 1 1.713 0.01 . 1 . . . B 13 DT H7 . 19912 1 82 . 2 2 2 2 DT H73 H 1 1.713 0.01 . 1 . . . B 13 DT H7 . 19912 1 83 . 2 2 3 3 DT H1' H 1 6.174 0.01 . 1 . . . B 14 DT H1' . 19912 1 84 . 2 2 3 3 DT H2' H 1 2.631 0.01 . 1 . . . B 14 DT H2' . 19912 1 85 . 2 2 3 3 DT H2'' H 1 2.291 0.01 . 1 . . . B 14 DT H2'' . 19912 1 86 . 2 2 3 3 DT H3' H 1 4.941 0.01 . 1 . . . B 14 DT H3' . 19912 1 87 . 2 2 3 3 DT H6 H 1 7.508 0.01 . 1 . . . B 14 DT H6 . 19912 1 88 . 2 2 3 3 DT H71 H 1 1.673 0.01 . 1 . . . B 14 DT H7 . 19912 1 89 . 2 2 3 3 DT H72 H 1 1.673 0.01 . 1 . . . B 14 DT H7 . 19912 1 90 . 2 2 3 3 DT H73 H 1 1.673 0.01 . 1 . . . B 14 DT H7 . 19912 1 91 . 2 2 4 4 DC H1' H 1 5.996 0.01 . 1 . . . B 15 DC H1' . 19912 1 92 . 2 2 4 4 DC H2' H 1 2.143 0.01 . 1 . . . B 15 DC H2' . 19912 1 93 . 2 2 4 4 DC H2'' H 1 2.547 0.01 . 1 . . . B 15 DC H2'' . 19912 1 94 . 2 2 4 4 DC H3' H 1 4.834 0.01 . 1 . . . B 15 DC H3' . 19912 1 95 . 2 2 4 4 DC H5 H 1 5.677 0.01 . 1 . . . B 15 DC H5 . 19912 1 96 . 2 2 4 4 DC H6 H 1 7.654 0.01 . 1 . . . B 15 DC H6 . 19912 1 97 . 2 2 5 5 DT H1' H 1 6.109 0.01 . 1 . . . B 16 DT H1' . 19912 1 98 . 2 2 5 5 DT H2' H 1 2.684 0.01 . 1 . . . B 16 DT H2' . 19912 1 99 . 2 2 5 5 DT H2'' H 1 2.128 0.01 . 1 . . . B 16 DT H2'' . 19912 1 100 . 2 2 5 5 DT H3' H 1 4.905 0.01 . 1 . . . B 16 DT H3' . 19912 1 101 . 2 2 5 5 DT H6 H 1 7.500 0.01 . 1 . . . B 16 DT H6 . 19912 1 102 . 2 2 5 5 DT H71 H 1 1.633 0.01 . 1 . . . B 16 DT H7 . 19912 1 103 . 2 2 5 5 DT H72 H 1 1.633 0.01 . 1 . . . B 16 DT H7 . 19912 1 104 . 2 2 5 5 DT H73 H 1 1.633 0.01 . 1 . . . B 16 DT H7 . 19912 1 105 . 2 2 6 6 DT H1' H 1 5.716 0.01 . 1 . . . B 17 DT H1' . 19912 1 106 . 2 2 6 6 DT H2' H 1 2.184 0.01 . 1 . . . B 17 DT H2' . 19912 1 107 . 2 2 6 6 DT H2'' H 1 2.488 0.01 . 1 . . . B 17 DT H2'' . 19912 1 108 . 2 2 6 6 DT H3' H 1 4.892 0.01 . 1 . . . B 17 DT H3' . 19912 1 109 . 2 2 6 6 DT H6 H 1 7.418 0.01 . 1 . . . B 17 DT H6 . 19912 1 110 . 2 2 6 6 DT H71 H 1 1.753 0.01 . 1 . . . B 17 DT H7 . 19912 1 111 . 2 2 6 6 DT H72 H 1 1.753 0.01 . 1 . . . B 17 DT H7 . 19912 1 112 . 2 2 6 6 DT H73 H 1 1.753 0.01 . 1 . . . B 17 DT H7 . 19912 1 113 . 2 2 7 7 DG H1' H 1 5.940 0.01 . 1 . . . B 18 DG H1' . 19912 1 114 . 2 2 7 7 DG H2' H 1 2.605 0.01 . 1 . . . B 18 DG H2' . 19912 1 115 . 2 2 7 7 DG H2'' H 1 2.755 0.01 . 1 . . . B 18 DG H2'' . 19912 1 116 . 2 2 7 7 DG H3' H 1 4.900 0.01 . 1 . . . B 18 DG H3' . 19912 1 117 . 2 2 7 7 DG H8 H 1 7.857 0.01 . 1 . . . B 18 DG H8 . 19912 1 118 . 2 2 8 8 DT H1' H 1 6.052 0.01 . 1 . . . B 19 DT H1' . 19912 1 119 . 2 2 8 8 DT H2' H 1 2.178 0.01 . 1 . . . B 19 DT H2' . 19912 1 120 . 2 2 8 8 DT H2'' H 1 2.534 0.01 . 1 . . . B 19 DT H2'' . 19912 1 121 . 2 2 8 8 DT H3' H 1 4.429 0.01 . 1 . . . B 19 DT H3' . 19912 1 122 . 2 2 8 8 DT H6 H 1 7.327 0.01 . 1 . . . B 19 DT H6 . 19912 1 123 . 2 2 8 8 DT H71 H 1 1.341 0.01 . 1 . . . B 19 DT H7 . 19912 1 124 . 2 2 8 8 DT H72 H 1 1.341 0.01 . 1 . . . B 19 DT H7 . 19912 1 125 . 2 2 8 8 DT H73 H 1 1.341 0.01 . 1 . . . B 19 DT H7 . 19912 1 126 . 2 2 9 9 DC H1' H 1 5.953 0.01 . 1 . . . B 20 DC H1' . 19912 1 127 . 2 2 9 9 DC H2' H 1 2.424 0.01 . 1 . . . B 20 DC H2' . 19912 1 128 . 2 2 9 9 DC H2'' H 1 2.134 0.01 . 1 . . . B 20 DC H2'' . 19912 1 129 . 2 2 9 9 DC H3' H 1 4.832 0.01 . 1 . . . B 20 DC H3' . 19912 1 130 . 2 2 9 9 DC H5 H 1 5.647 0.01 . 1 . . . B 20 DC H5 . 19912 1 131 . 2 2 9 9 DC H6 H 1 7.569 0.01 . 1 . . . B 20 DC H6 . 19912 1 132 . 2 2 10 10 DC H1' H 1 5.637 0.01 . 1 . . . B 21 DC H1' . 19912 1 133 . 2 2 10 10 DC H2' H 1 2.008 0.01 . 1 . . . B 21 DC H2' . 19912 1 134 . 2 2 10 10 DC H2'' H 1 2.343 0.01 . 1 . . . B 21 DC H2'' . 19912 1 135 . 2 2 10 10 DC H3' H 1 4.837 0.01 . 1 . . . B 21 DC H3' . 19912 1 136 . 2 2 10 10 DC H5 H 1 5.716 0.01 . 1 . . . B 21 DC H5 . 19912 1 137 . 2 2 10 10 DC H6 H 1 7.500 0.01 . 1 . . . B 21 DC H6 . 19912 1 138 . 2 2 11 11 DG H1' H 1 6.194 0.01 . 1 . . . B 22 DG H1' . 19912 1 139 . 2 2 11 11 DG H2' H 1 2.656 0.01 . 1 . . . B 22 DG H2' . 19912 1 140 . 2 2 11 11 DG H2'' H 1 2.390 0.01 . 1 . . . B 22 DG H2'' . 19912 1 141 . 2 2 11 11 DG H3' H 1 4.704 0.01 . 1 . . . B 22 DG H3' . 19912 1 142 . 2 2 11 11 DG H8 H 1 7.981 0.01 . 1 . . . B 22 DG H8 . 19912 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 19912 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _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 3 '2D 1H-1H NOESY' 2 $sample_2 . 19912 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 19912 2 2 $SPARKY . . 19912 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 DG H1 H 1 13.160 0.01 . 1 . . . . 2 DG H1 . 19912 2 2 . 1 1 3 3 DG H1 H 1 12.755 0.01 . 1 . . . . 3 DG H1 . 19912 2 3 . 1 1 4 4 DA H2 H 1 7.720 0.01 . 1 . . . . 4 DA H2 . 19912 2 4 . 1 1 5 5 DC H41 H 1 6.686 0.01 . 1 . . . . 5 DC H41 . 19912 2 5 . 1 1 5 5 DC H42 H 1 8.175 0.01 . 1 . . . . 5 DC H42 . 19912 2 6 . 1 1 6 6 6HB H2 H 1 6.863 0.01 . 1 . . . . 6 6HB H2 . 19912 2 7 . 1 1 7 7 DA H2 H 1 7.527 0.01 . 1 . . . . 7 DA H2 . 19912 2 8 . 1 1 8 8 DG H1 H 1 12.465 0.01 . 1 . . . . 8 DG H1 . 19912 2 9 . 1 1 9 9 DA H2 H 1 7.591 0.01 . 1 . . . . 9 DA H2 . 19912 2 10 . 1 1 10 10 DA H2 H 1 7.228 0.01 . 1 . . . . 10 DA H2 . 19912 2 11 . 2 2 3 3 DT H3 H 1 13.825 0.01 . 1 . . . B 14 DT H3 . 19912 2 12 . 2 2 4 4 DC H41 H 1 6.973 0.01 . 1 . . . B 15 DC H41 . 19912 2 13 . 2 2 4 4 DC H42 H 1 8.196 0.01 . 1 . . . B 15 DC H42 . 19912 2 14 . 2 2 5 5 DT H3 H 1 13.923 0.01 . 1 . . . B 16 DT H3 . 19912 2 15 . 2 2 6 6 DT H3 H 1 13.952 0.01 . 1 . . . B 17 DT H3 . 19912 2 16 . 2 2 7 7 DG H1 H 1 12.352 0.01 . 1 . . . B 18 DG H1 . 19912 2 17 . 2 2 8 8 DT H3 H 1 13.721 0.01 . 1 . . . B 19 DT H3 . 19912 2 18 . 2 2 9 9 DC H41 H 1 6.778 0.01 . 1 . . . B 20 DC H41 . 19912 2 19 . 2 2 9 9 DC H42 H 1 8.364 0.01 . 1 . . . B 20 DC H42 . 19912 2 20 . 2 2 10 10 DC H41 H 1 7.083 0.01 . 1 . . . B 21 DC H41 . 19912 2 21 . 2 2 10 10 DC H42 H 1 8.704 0.01 . 1 . . . B 21 DC H42 . 19912 2 stop_ save_ ############################ # Homonuclear NOE values # ############################ save_homonuclear_NOE_list_1 _Homonucl_NOE_list.Sf_category homonucl_NOEs _Homonucl_NOE_list.Sf_framecode homonuclear_NOE_list_1 _Homonucl_NOE_list.Entry_ID 19912 _Homonucl_NOE_list.ID 1 _Homonucl_NOE_list.Sample_condition_list_ID 1 _Homonucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Homonucl_NOE_list.Homonuclear_NOE_val_type 'peak volume' _Homonucl_NOE_list.NOE_ref_val 3 _Homonucl_NOE_list.NOE_ref_description 'Intensity of cytosine C15 and C5 H5-H6 single cross peaks were used as reference value, and T19 H7-H6' _Homonucl_NOE_list.Details . _Homonucl_NOE_list.Text_data_format . _Homonucl_NOE_list.Text_data . loop_ _Homonucl_NOE_experiment.Experiment_ID _Homonucl_NOE_experiment.Experiment_name _Homonucl_NOE_experiment.Sample_ID _Homonucl_NOE_experiment.Sample_label _Homonucl_NOE_experiment.Sample_state _Homonucl_NOE_experiment.Entry_ID _Homonucl_NOE_experiment.Homonucl_NOE_list_ID 1 '2D 1H-1H NOESY' . . . 19912 1 stop_ loop_ _Homonucl_NOE_software.Software_ID _Homonucl_NOE_software.Software_label _Homonucl_NOE_software.Method_ID _Homonucl_NOE_software.Method_label _Homonucl_NOE_software.Entry_ID _Homonucl_NOE_software.Homonucl_NOE_list_ID 2 $SPARKY . . 19912 1 stop_ loop_ _Homonucl_NOE.ID _Homonucl_NOE.Assembly_atom_ID_1 _Homonucl_NOE.Entity_assembly_ID_1 _Homonucl_NOE.Entity_ID_1 _Homonucl_NOE.Comp_index_ID_1 _Homonucl_NOE.Seq_ID_1 _Homonucl_NOE.Comp_ID_1 _Homonucl_NOE.Atom_ID_1 _Homonucl_NOE.Atom_type_1 _Homonucl_NOE.Atom_isotope_number_1 _Homonucl_NOE.Assembly_atom_ID_2 _Homonucl_NOE.Entity_assembly_ID_2 _Homonucl_NOE.Entity_ID_2 _Homonucl_NOE.Comp_index_ID_2 _Homonucl_NOE.Seq_ID_2 _Homonucl_NOE.Comp_ID_2 _Homonucl_NOE.Atom_ID_2 _Homonucl_NOE.Atom_type_2 _Homonucl_NOE.Atom_isotope_number_2 _Homonucl_NOE.Val _Homonucl_NOE.Val_min _Homonucl_NOE.Val_max _Homonucl_NOE.Val_err _Homonucl_NOE.Resonance_ID_1 _Homonucl_NOE.Resonance_ID_2 _Homonucl_NOE.Auth_entity_assembly_ID_1 _Homonucl_NOE.Auth_seq_ID_1 _Homonucl_NOE.Auth_comp_ID_1 _Homonucl_NOE.Auth_atom_ID_1 _Homonucl_NOE.Auth_entity_assembly_ID_2 _Homonucl_NOE.Auth_seq_ID_2 _Homonucl_NOE.Auth_comp_ID_2 _Homonucl_NOE.Auth_atom_ID_2 _Homonucl_NOE.Entry_ID _Homonucl_NOE.Homonucl_NOE_list_ID 1 . 1 1 1 1 DC H1' H 1 . 1 1 2 2 DG H8 H 1 3.0029e+06 . . 20 . . . . . . . . . . 19912 1 2 . 1 1 1 1 DC H2' H 1 . 1 1 1 1 DC H1' H 1 2.4287e+07 . . 30 . . . . . . . . . . 19912 1 3 . 1 1 1 1 DC H2' H 1 . 1 1 1 1 DC H2'' H 1 8.3685e+07 . . 50 . . . . . . . . . . 19912 1 4 . 1 1 1 1 DC H2' H 1 . 1 1 1 1 DC H3' H 1 4.1638e+07 . . 50 . . . . . . . . . . 19912 1 5 . 1 1 1 1 DC H2' H 1 . 1 1 1 1 DC H5 H 1 6.9223e+06 . . 20 . . . . . . . . . . 19912 1 6 . 1 1 1 1 DC H2' H 1 . 1 1 1 1 DC H6 H 1 4.6112e+07 . . 50 . . . . . . . . . . 19912 1 7 . 1 1 1 1 DC H2' H 1 . 1 1 2 2 DG H2' H 1 6.3626e+06 . . 30 . . . . . . . . . . 19912 1 8 . 1 1 1 1 DC H2' H 1 . 1 1 2 2 DG H8 H 1 1.3232e+07 . . 10 . . . . . . . . . . 19912 1 9 . 1 1 1 1 DC H3' H 1 . 1 1 1 1 DC H1' H 1 5.7738e+06 . . 30 . . . . . . . . . . 19912 1 10 . 1 1 1 1 DC H3' H 1 . 1 1 1 1 DC H6 H 1 9.111e+06 . . 20 . . . . . . . . . . 19912 1 11 . 1 1 1 1 DC H5 H 1 . 1 1 1 1 DC H6 H 1 4.6504e+07 . . 50 . . . . . . . . . . 19912 1 12 . 1 1 1 1 DC H6 H 1 . 1 1 2 2 DG H8 H 1 2.6154e+06 . . 10 . . . . . . . . . . 19912 1 13 . 1 1 2 2 DG H1' H 1 . 1 1 2 2 DG H8 H 1 9.4267e+06 . . 10 . . . . . . . . . . 19912 1 14 . 1 1 2 2 DG H1' H 1 . 1 1 3 3 DG H8 H 1 1.1383e+07 . . 40 . . . . . . . . . . 19912 1 15 . 1 1 2 2 DG H2'' H 1 . 1 1 2 2 DG H1' H 1 3.2467e+07 . . 50 . . . . . . . . . . 19912 1 16 . 1 1 2 2 DG H2' H 1 . 1 1 1 1 DC H1' H 1 257120 . . 40 . . . . . . . . . . 19912 1 17 . 1 1 2 2 DG H3' H 1 . 1 1 2 2 DG H1' H 1 9.142e+06 . . 50 . . . . . . . . . . 19912 1 18 . 1 1 2 2 DG H3' H 1 . 1 1 2 2 DG H8 H 1 1.0496e+07 . . 10 . . . . . . . . . . 19912 1 19 . 1 1 2 2 DG H3' H 1 . 1 1 3 3 DG H8 H 1 3.5642e+06 . . 10 . . . . . . . . . . 19912 1 20 . 1 1 3 3 DG H1' H 1 . 1 1 3 3 DG H8 H 1 7.4243e+06 . . 10 . . . . . . . . . . 19912 1 21 . 1 1 3 3 DG H1' H 1 . 1 1 4 4 DA H8 H 1 9.6945e+06 . . 30 . . . . . . . . . . 19912 1 22 . 1 1 3 3 DG H2'' H 1 . 1 1 3 3 DG H1' H 1 4.4014e+07 . . 40 . . . . . . . . . . 19912 1 23 . 1 1 3 3 DG H2'' H 1 . 1 1 3 3 DG H3' H 1 2.5206e+07 . . 50 . . . . . . . . . . 19912 1 24 . 1 1 3 3 DG H2'' H 1 . 1 1 3 3 DG H8 H 1 2.2288e+07 . . 50 . . . . . . . . . . 19912 1 25 . 1 1 3 3 DG H2'' H 1 . 1 1 4 4 DA H8 H 1 1.6972e+07 . . 50 . . . . . . . . . . 19912 1 26 . 1 1 3 3 DG H2' H 1 . 1 1 3 3 DG H1' H 1 2.3172e+07 . . 50 . . . . . . . . . . 19912 1 27 . 1 1 3 3 DG H3' H 1 . 1 1 3 3 DG H1' H 1 8.7153e+06 . . 20 . . . . . . . . . . 19912 1 28 . 1 1 3 3 DG H3' H 1 . 1 1 3 3 DG H8 H 1 9.177e+06 . . 10 . . . . . . . . . . 19912 1 29 . 1 1 3 3 DG H8 H 1 . 1 1 4 4 DA H8 H 1 4.1169e+06 . . 30 . . . . . . . . . . 19912 1 30 . 1 1 4 4 DA H1' H 1 . 1 1 4 4 DA H2 H 1 1.0843e+06 . . 20 . . . . . . . . . . 19912 1 31 . 1 1 4 4 DA H1' H 1 . 1 1 4 4 DA H8 H 1 6.9432e+06 . . 10 . . . . . . . . . . 19912 1 32 . 1 1 4 4 DA H1' H 1 . 1 1 5 5 DC H6 H 1 6.9104e+06 . . 10 . . . . . . . . . . 19912 1 33 . 1 1 4 4 DA H2'' H 1 . 1 1 4 4 DA H1' H 1 3.345e+07 . . 40 . . . . . . . . . . 19912 1 34 . 1 1 4 4 DA H2'' H 1 . 1 1 4 4 DA H8 H 1 1.8599e+07 . . 50 . . . . . . . . . . 19912 1 35 . 1 1 4 4 DA H2'' H 1 . 1 1 5 5 DC H5 H 1 7.6546e+06 . . 50 . . . . . . . . . . 19912 1 36 . 1 1 4 4 DA H2'' H 1 . 1 1 5 5 DC H6 H 1 1.9368e+07 . . 50 . . . . . . . . . . 19912 1 37 . 1 1 4 4 DA H2' H 1 . 1 1 5 5 DC H5 H 1 6.609e+06 . . 20 . . . . . . . . . . 19912 1 38 . 1 1 4 4 DA H2' H 1 . 1 1 5 5 DC H6 H 1 1.7268e+07 . . 50 . . . . . . . . . . 19912 1 39 . 1 1 4 4 DA H3' H 1 . 1 1 4 4 DA H1' H 1 7.3902e+06 . . 30 . . . . . . . . . . 19912 1 40 . 1 1 4 4 DA H3' H 1 . 1 1 5 5 DC H6 H 1 4.4158e+06 . . 20 . . . . . . . . . . 19912 1 41 . 1 1 5 5 DC H1' H 1 . 1 1 4 4 DA H2 H 1 2.4765e+06 . . 50 . . . . . . . . . . 19912 1 42 . 1 1 5 5 DC H1' H 1 . 1 1 5 5 DC H6 H 1 6.3886e+06 . . 40 . . . . . . . . . . 19912 1 43 . 1 1 5 5 DC H1' H 1 . 1 1 6 6 6HB H8 H 1 5.7219e+06 . . 50 . . . . . . . . . . 19912 1 44 . 1 1 5 5 DC H2'' H 1 . 1 1 5 5 DC H1' H 1 3.6444e+07 . . 50 . . . . . . . . . . 19912 1 45 . 1 1 5 5 DC H2'' H 1 . 1 1 5 5 DC H3' H 1 1.4874e+07 . . 50 . . . . . . . . . . 19912 1 46 . 1 1 5 5 DC H2'' H 1 . 1 1 5 5 DC H5 H 1 1.805e+06 . . 10 . . . . . . . . . . 19912 1 47 . 1 1 5 5 DC H2'' H 1 . 1 1 5 5 DC H6 H 1 1.8416e+07 . . 40 . . . . . . . . . . 19912 1 48 . 1 1 5 5 DC H2'' H 1 . 1 1 6 6 6HB H8 H 1 1.2607e+07 . . 50 . . . . . . . . . . 19912 1 49 . 1 1 5 5 DC H2' H 1 . 1 1 4 4 DA H1' H 1 1.1637e+06 . . 10 . . . . . . . . . . 19912 1 50 . 1 1 5 5 DC H2' H 1 . 1 1 5 5 DC H1' H 1 2.1897e+07 . . 30 . . . . . . . . . . 19912 1 51 . 1 1 5 5 DC H2' H 1 . 1 1 5 5 DC H2'' H 1 5.4387e+07 . . 50 . . . . . . . . . . 19912 1 52 . 1 1 5 5 DC H2' H 1 . 1 1 5 5 DC H3' H 1 2.9641e+07 . . 50 . . . . . . . . . . 19912 1 53 . 1 1 5 5 DC H2' H 1 . 1 1 5 5 DC H5 H 1 6.2421e+06 . . 10 . . . . . . . . . . 19912 1 54 . 1 1 5 5 DC H2' H 1 . 1 1 5 5 DC H6 H 1 3.5262e+07 . . 50 . . . . . . . . . . 19912 1 55 . 1 1 5 5 DC H2' H 1 . 1 1 6 6 6HB H2' H 1 1.6548e+06 . . 20 . . . . . . . . . . 19912 1 56 . 1 1 5 5 DC H2' H 1 . 1 1 6 6 6HB H8 H 1 6.0716e+06 . . 50 . . . . . . . . . . 19912 1 57 . 1 1 5 5 DC H3' H 1 . 1 1 5 5 DC H1' H 1 6.2197e+06 . . 10 . . . . . . . . . . 19912 1 58 . 1 1 5 5 DC H3' H 1 . 1 1 5 5 DC H6 H 1 6.088e+06 . . 50 . . . . . . . . . . 19912 1 59 . 1 1 5 5 DC H3' H 1 . 1 1 6 6 6HB H8 H 1 2.5976e+06 . . 20 . . . . . . . . . . 19912 1 60 . 1 1 5 5 DC H5 H 1 . 1 1 4 4 DA H1' H 1 2.802e+06 . . 10 . . . . . . . . . . 19912 1 61 . 1 1 5 5 DC H1' H 1 . 1 1 4 4 DA H1' H 1 845730 . . 10 . . . . . . . . . . 19912 1 62 . 1 1 5 5 DC H5 H 1 . 1 1 4 4 DA H8 H 1 5.9387e+06 . . 30 . . . . . . . . . . 19912 1 63 . 1 1 5 5 DC H5 H 1 . 1 1 5 5 DC H6 H 1 2.8129e+07 . . 20 . . . . . . . . . . 19912 1 64 . 1 1 5 5 DC H5 H 1 . 1 1 6 6 6HB H8 H 1 78613 . . 10 . . . . . . . . . . 19912 1 65 . 1 1 5 5 DC H6 H 1 . 1 1 4 4 DA H8 H 1 3.4425e+06 . . 20 . . . . . . . . . . 19912 1 66 . 1 1 5 5 DC H6 H 1 . 1 1 6 6 6HB H8 H 1 2.2825e+06 . . 20 . . . . . . . . . . 19912 1 67 . 1 1 6 6 6HB H1' H 1 . 1 1 6 6 6HB H2 H 1 1.3501e+06 . . 10 . . . . . . . . . . 19912 1 68 . 1 1 6 6 6HB H1' H 1 . 1 1 6 6 6HB H8 H 1 7.716e+06 . . 50 . . . . . . . . . . 19912 1 69 . 1 1 6 6 6HB H1' H 1 . 1 1 7 7 DA H8 H 1 1.0468e+07 . . 40 . . . . . . . . . . 19912 1 70 . 1 1 6 6 6HB H2 H 1 . 1 1 7 7 DA H2 H 1 4.817e+06 . . 20 . . . . . . . . . . 19912 1 71 . 1 1 6 6 6HB H2'' H 1 . 1 1 6 6 6HB H1' H 1 4.7586e+07 . . 50 . . . . . . . . . . 19912 1 72 . 1 1 6 6 6HB H3' H 1 . 1 1 6 6 6HB H1' H 1 8.8198e+06 . . 40 . . . . . . . . . . 19912 1 73 . 1 1 6 6 6HB H3' H 1 . 1 1 6 6 6HB H8 H 1 7.7904e+06 . . 40 . . . . . . . . . . 19912 1 74 . 1 1 6 6 6HB H3' H 1 . 1 1 7 7 DA H8 H 1 3.8738e+06 . . 50 . . . . . . . . . . 19912 1 75 . 1 1 6 6 6HB HA1 H 1 . 1 1 5 5 DC H6 H 1 2.2214e+06 . . 10 . . . . . . . . . . 19912 1 76 . 1 1 6 6 6HB HA1 H 1 . 1 1 6 6 6HB H8 H 1 1.2649e+06 . . 10 . . . . . . . . . . 19912 1 77 . 1 1 6 6 6HB HA1 H 1 . 1 1 6 6 6HB HB H 1 9.8226e+07 . . 50 . . . . . . . . . . 19912 1 78 . 1 1 6 6 6HB HA1 H 1 . 1 1 6 6 6HB HC H 1 1.8569e+07 . . 50 . . . . . . . . . . 19912 1 79 . 1 1 6 6 6HB HA1 H 1 . 1 1 6 6 6HB HD1 H 1 1.7388e+06 . . 10 . . . . . . . . . . 19912 1 80 . 1 1 6 6 6HB HA2 H 1 . 1 1 5 5 DC H5 H 1 1.3145e+07 . . 50 . . . . . . . . . . 19912 1 81 . 1 1 6 6 6HB HA2 H 1 . 1 1 5 5 DC H6 H 1 2.9202e+06 . . 50 . . . . . . . . . . 19912 1 82 . 1 1 6 6 6HB HA2 H 1 . 1 1 6 6 6HB H8 H 1 1.9559e+06 . . 50 . . . . . . . . . . 19912 1 83 . 1 1 6 6 6HB HA2 H 1 . 1 1 6 6 6HB HA1 H 1 9.1766e+07 . . 50 . . . . . . . . . . 19912 1 84 . 1 1 6 6 6HB HA2 H 1 . 1 1 6 6 6HB HB H 1 3.4618e+07 . . 50 . . . . . . . . . . 19912 1 85 . 1 1 6 6 6HB HA2 H 1 . 1 1 6 6 6HB HC H 1 1.6077e+07 . . 50 . . . . . . . . . . 19912 1 86 . 1 1 6 6 6HB HA2 H 1 . 1 1 6 6 6HB HD2 H 1 1.7682e+06 . . 30 . . . . . . . . . . 19912 1 87 . 1 1 6 6 6HB HB H 1 . 1 1 6 6 6HB HC H 1 2.0004e+07 . . 50 . . . . . . . . . . 19912 1 88 . 1 1 6 6 6HB HB H 1 . 1 1 6 6 6HB HD1 H 1 2.4413e+06 . . 10 . . . . . . . . . . 19912 1 89 . 1 1 6 6 6HB HB H 1 . 1 1 6 6 6HB HD2 H 1 3.4900e+06 . . 50 . . . . . . . . . . 19912 1 90 . 1 1 6 6 6HB HD1 H 1 . 1 1 6 6 6HB HC H 1 4.3518e+06 . . 40 . . . . . . . . . . 19912 1 91 . 1 1 6 6 6HB HD1 H 1 . 1 1 6 6 6HB HD2 H 1 9.3074e+07 . . 50 . . . . . . . . . . 19912 1 92 . 1 1 6 6 6HB HD2 H 1 . 1 1 6 6 6HB H8 H 1 622600 . . 10 . . . . . . . . . . 19912 1 93 . 1 1 6 6 6HB HD2 H 1 . 1 1 6 6 6HB HC H 1 5.91e+06 . . 30 . . . . . . . . . . 19912 1 94 . 1 1 6 6 6HB H1' H 1 . 1 1 7 7 DA H1' H 1 2.0562e+06 . . 10 . . . . . . . . . . 19912 1 95 . 1 1 7 7 DA H1' H 1 . 1 1 6 6 6HB H2 H 1 120470 . . 10 . . . . . . . . . . 19912 1 96 . 1 1 7 7 DA H1' H 1 . 1 1 7 7 DA H2 H 1 3.0011e+06 . . 50 . . . . . . . . . . 19912 1 97 . 1 1 7 7 DA H1' H 1 . 1 1 7 7 DA H8 H 1 7.1635e+06 . . 20 . . . . . . . . . . 19912 1 98 . 1 1 7 7 DA H1' H 1 . 1 1 8 8 DG H8 H 1 6.5351e+06 . . 50 . . . . . . . . . . 19912 1 99 . 1 1 7 7 DA H2'' H 1 . 1 1 7 7 DA H1' H 1 3.1533e+07 . . 50 . . . . . . . . . . 19912 1 100 . 1 1 7 7 DA H2'' H 1 . 1 1 7 7 DA H8 H 1 2.5182e+07 . . 50 . . . . . . . . . . 19912 1 101 . 1 1 7 7 DA H2'' H 1 . 1 1 8 8 DG H8 H 1 1.8508e+07 . . 50 . . . . . . . . . . 19912 1 102 . 1 1 7 7 DA H3' H 1 . 1 1 7 7 DA H1' H 1 7.4102e+06 . . 20 . . . . . . . . . . 19912 1 103 . 1 1 7 7 DA H3' H 1 . 1 1 7 7 DA H8 H 1 1.1135e+07 . . 50 . . . . . . . . . . 19912 1 104 . 1 1 7 7 DA H3' H 1 . 1 1 8 8 DG H8 H 1 2.8671e+06 . . 50 . . . . . . . . . . 19912 1 105 . 1 1 8 8 DG H1' H 1 . 1 1 7 7 DA H2 H 1 341770 . . 40 . . . . . . . . . . 19912 1 106 . 1 1 8 8 DG H1' H 1 . 1 1 8 8 DG H8 H 1 5.5991e+06 . . 50 . . . . . . . . . . 19912 1 107 . 1 1 8 8 DG H1' H 1 . 1 1 9 9 DA H8 H 1 7.6386e+06 . . 50 . . . . . . . . . . 19912 1 108 . 1 1 8 8 DG H2'' H 1 . 1 1 8 8 DG H3' H 1 2.7012e+07 . . 50 . . . . . . . . . . 19912 1 109 . 1 1 8 8 DG H2' H 1 . 1 1 7 7 DA H1' H 1 3.0914e+06 . . 50 . . . . . . . . . . 19912 1 110 . 1 1 8 8 DG H2' H 1 . 1 1 8 8 DG H1' H 1 2.3031e+07 . . 50 . . . . . . . . . . 19912 1 111 . 1 1 8 8 DG H2' H 1 . 1 1 8 8 DG H2'' H 1 7.5964e+07 . . 50 . . . . . . . . . . 19912 1 112 . 1 1 8 8 DG H2' H 1 . 1 1 8 8 DG H3' H 1 3.0858e+07 . . 50 . . . . . . . . . . 19912 1 113 . 1 1 8 8 DG H2' H 1 . 1 1 8 8 DG H8 H 1 3.9521e+07 . . 50 . . . . . . . . . . 19912 1 114 . 1 1 8 8 DG H2' H 1 . 1 1 9 9 DA H8 H 1 1.6874e+07 . . 50 . . . . . . . . . . 19912 1 115 . 1 1 8 8 DG H3' H 1 . 1 1 7 7 DA H1' H 1 915930 . . 10 . . . . . . . . . . 19912 1 116 . 1 1 8 8 DG H3' H 1 . 1 1 8 8 DG H1' H 1 7.4508e+06 . . 30 . . . . . . . . . . 19912 1 117 . 1 1 8 8 DG H3' H 1 . 1 1 8 8 DG H8 H 1 7.1761e+06 . . 50 . . . . . . . . . . 19912 1 118 . 1 1 8 8 DG H3' H 1 . 1 1 9 9 DA H8 H 1 2.1428e+06 . . 50 . . . . . . . . . . 19912 1 119 . 1 1 8 8 DG H8 H 1 . 1 1 7 7 DA H8 H 1 2.9698e+06 . . 20 . . . . . . . . . . 19912 1 120 . 1 1 8 8 DG H8 H 1 . 1 1 9 9 DA H8 H 1 2.0628e+06 . . 30 . . . . . . . . . . 19912 1 121 . 1 1 9 9 DA H1' H 1 . 1 1 9 9 DA H8 H 1 9.9154e+06 . . 50 . . . . . . . . . . 19912 1 122 . 1 1 9 9 DA H1' H 1 . 1 1 10 10 DA H8 H 1 8.6394e+06 . . 50 . . . . . . . . . . 19912 1 123 . 1 1 9 9 DA H2'' H 1 . 1 1 9 9 DA H1' H 1 4.9609e+07 . . 50 . . . . . . . . . . 19912 1 124 . 1 1 9 9 DA H2'' H 1 . 1 1 9 9 DA H8 H 1 3.0202e+07 . . 50 . . . . . . . . . . 19912 1 125 . 1 1 9 9 DA H3' H 1 . 1 1 9 9 DA H1' H 1 9.3529e+06 . . 10 . . . . . . . . . . 19912 1 126 . 1 1 9 9 DA H3' H 1 . 1 1 9 9 DA H8 H 1 1.1797e+07 . . 50 . . . . . . . . . . 19912 1 127 . 1 1 10 10 DA H1' H 1 . 1 1 10 10 DA H8 H 1 8.1561e+06 . . 40 . . . . . . . . . . 19912 1 128 . 1 1 10 10 DA H2 H 1 . 1 1 9 9 DA H2 H 1 4.7125e+06 . . 20 . . . . . . . . . . 19912 1 129 . 1 1 10 10 DA H2'' H 1 . 1 1 10 10 DA H1' H 1 4.1615e+07 . . 50 . . . . . . . . . . 19912 1 130 . 1 1 10 10 DA H2'' H 1 . 1 1 11 11 DG H8 H 1 2.3718e+07 . . 50 . . . . . . . . . . 19912 1 131 . 1 1 10 10 DA H2' H 1 . 1 1 10 10 DA H1' H 1 3.0226e+07 . . 50 . . . . . . . . . . 19912 1 132 . 1 1 10 10 DA H3' H 1 . 1 1 10 10 DA H1' H 1 8.8277e+06 . . 10 . . . . . . . . . . 19912 1 133 . 1 1 10 10 DA H3' H 1 . 1 1 11 11 DG H8 H 1 4.6494e+06 . . 30 . . . . . . . . . . 19912 1 134 . 1 1 11 11 DG H2'' H 1 . 1 1 11 11 DG H3' H 1 3.4238e+07 . . 50 . . . . . . . . . . 19912 1 135 . 1 1 11 11 DG H2' H 1 . 1 1 10 10 DA H2'' H 1 140000 . . 20 . . . . . . . . . . 19912 1 136 . 1 1 11 11 DG H2' H 1 . 1 1 11 11 DG H1' H 1 6.1373e+07 . . 50 . . . . . . . . . . 19912 1 137 . 1 1 11 11 DG H2' H 1 . 1 1 11 11 DG H3' H 1 2.777e+07 . . 50 . . . . . . . . . . 19912 1 138 . 1 1 11 11 DG H2' H 1 . 1 1 11 11 DG H8 H 1 1.8187e+07 . . 50 . . . . . . . . . . 19912 1 139 . 1 1 11 11 DG H3' H 1 . 1 1 11 11 DG H1' H 1 9.6379e+06 . . 30 . . . . . . . . . . 19912 1 140 . 1 1 11 11 DG H3' H 1 . 1 1 11 11 DG H8 H 1 7.9041e+06 . . 20 . . . . . . . . . . 19912 1 141 . 1 1 11 11 DG H8 H 1 . 1 1 10 10 DA H8 H 1 2.0628e+06 . . 20 . . . . . . . . . . 19912 1 142 . 2 2 1 1 DC H1' H 1 . 2 2 1 1 DC H6 H 1 1.2394e+07 . . 50 . . . . . . . . . . 19912 1 143 . 2 2 1 1 DC H2'' H 1 . 2 2 1 1 DC H1' H 1 5.5913e+07 . . 50 . . . . . . . . . . 19912 1 144 . 2 2 1 1 DC H2'' H 1 . 2 2 1 1 DC H6 H 1 5.3483e+06 . . 50 . . . . . . . . . . 19912 1 145 . 2 2 1 1 DC H3' H 1 . 2 2 1 1 DC H1' H 1 6.9191e+06 . . 20 . . . . . . . . . . 19912 1 146 . 2 2 1 1 DC H3' H 1 . 2 2 1 1 DC H5 H 1 1.7024e+06 . . 10 . . . . . . . . . . 19912 1 147 . 2 2 1 1 DC H3' H 1 . 2 2 2 2 DT H6 H 1 7.9294e+06 . . 40 . . . . . . . . . . 19912 1 148 . 2 2 1 1 DC H5 H 1 . 2 2 1 1 DC H6 H 1 4.7800e+07 . . 50 . . . . . . . . . . 19912 1 149 . 2 2 2 2 DT H1' H 1 . 2 2 2 2 DT H6 H 1 1.1981e+07 . . 50 . . . . . . . . . . 19912 1 150 . 2 2 2 2 DT H1' H 1 . 2 2 3 3 DT H6 H 1 4.7622e+06 . . 50 . . . . . . . . . . 19912 1 151 . 2 2 2 2 DT H3' H 1 . 2 2 2 2 DT H1' H 1 8.3029e+06 . . 40 . . . . . . . . . . 19912 1 152 . 2 2 2 2 DT H3' H 1 . 2 2 2 2 DT H6 H 1 1.0397e+07 . . 50 . . . . . . . . . . 19912 1 153 . 2 2 2 2 DT H6 H 1 . 2 2 1 1 DC H6 H 1 3.3635e+06 . . 10 . . . . . . . . . . 19912 1 154 . 2 2 2 2 DT M7 H 1 . 2 2 1 1 DC H1' H 1 5.2463e+06 . . 20 . . . . . . . . . . 19912 1 155 . 2 2 2 2 DT M7 H 1 . 2 2 1 1 DC H3' H 1 2.7000e+07 . . 50 . . . . . . . . . . 19912 1 156 . 2 2 2 2 DT M7 H 1 . 2 2 1 1 DC H5 H 1 1.395e+07 . . 50 . . . . . . . . . . 19912 1 157 . 2 2 2 2 DT M7 H 1 . 2 2 1 1 DC H6 H 1 2.1337e+07 . . 50 . . . . . . . . . . 19912 1 158 . 2 2 3 3 DT H1' H 1 . 2 2 3 3 DT H6 H 1 7.5278e+06 . . 50 . . . . . . . . . . 19912 1 159 . 2 2 3 3 DT H1' H 1 . 2 2 4 4 DC H6 H 1 7.7952e+06 . . 50 . . . . . . . . . . 19912 1 160 . 2 2 3 3 DT H1' H 1 . 1 1 10 10 DA H2 H 1 1.2278e+06 . . 10 . . . . . . . . . . 19912 1 161 . 2 2 3 3 DT H2'' H 1 . 2 2 4 4 DC H5 H 1 1.2257e+07 . . 50 . . . . . . . . . . 19912 1 162 . 2 2 3 3 DT H2'' H 1 . 2 2 4 4 DC H6 H 1 2.2739e+07 . . 50 . . . . . . . . . . 19912 1 163 . 2 2 3 3 DT H2' H 1 . 2 2 3 3 DT H1' H 1 2.1618e+07 . . 50 . . . . . . . . . . 19912 1 164 . 2 2 3 3 DT H2' H 1 . 2 2 4 4 DC H5 H 1 1.0333e+07 . . 50 . . . . . . . . . . 19912 1 165 . 2 2 3 3 DT H2' H 1 . 2 2 4 4 DC H6 H 1 2.0491e+07 . . 50 . . . . . . . . . . 19912 1 166 . 2 2 3 3 DT H3' H 1 . 2 2 3 3 DT H1' H 1 8.2355e+06 . . 50 . . . . . . . . . . 19912 1 167 . 2 2 3 3 DT H3' H 1 . 2 2 4 4 DC H5 H 1 1.7223e+06 . . 10 . . . . . . . . . . 19912 1 168 . 2 2 3 3 DT H3' H 1 . 2 2 4 4 DC H6 H 1 3.1478e+06 . . 50 . . . . . . . . . . 19912 1 169 . 2 2 3 3 DT H6 H 1 . 2 2 2 2 DT H6 H 1 5.8453e+06 . . 50 . . . . . . . . . . 19912 1 170 . 2 2 3 3 DT M7 H 1 . 2 2 2 2 DT H1' H 1 1.351e+07 . . 20 . . . . . . . . . . 19912 1 171 . 2 2 3 3 DT M7 H 1 . 2 2 2 2 DT H3' H 1 1.6102e+07 . . 50 . . . . . . . . . . 19912 1 172 . 2 2 4 4 DC H1' H 1 . 2 2 4 4 DC H6 H 1 8.8619e+06 . . 50 . . . . . . . . . . 19912 1 173 . 2 2 4 4 DC H1' H 1 . 2 2 5 5 DT H6 H 1 6.0764e+06 . . 50 . . . . . . . . . . 19912 1 174 . 2 2 4 4 DC H2' H 1 . 2 2 4 4 DC H1' H 1 4.6824e+07 . . 50 . . . . . . . . . . 19912 1 175 . 2 2 4 4 DC H2' H 1 . 2 2 4 4 DC H3' H 1 2.1976e+07 . . 50 . . . . . . . . . . 19912 1 176 . 2 2 4 4 DC H2' H 1 . 2 2 4 4 DC H5 H 1 2.1836e+06 . . 50 . . . . . . . . . . 19912 1 177 . 2 2 4 4 DC H2' H 1 . 2 2 4 4 DC H6 H 1 1.6831e+07 . . 50 . . . . . . . . . . 19912 1 178 . 2 2 4 4 DC H2' H 1 . 2 2 5 5 DT H6 H 1 2.0891e+07 . . 50 . . . . . . . . . . 19912 1 179 . 2 2 4 4 DC H2'' H 1 . 2 2 3 3 DT H1' H 1 175500 . . 10 . . . . . . . . . . 19912 1 180 . 2 2 4 4 DC H2'' H 1 . 2 2 4 4 DC H5 H 1 9.3308e+06 . . 50 . . . . . . . . . . 19912 1 181 . 2 2 4 4 DC H2'' H 1 . 2 2 4 4 DC H6 H 1 3.4175e+07 . . 50 . . . . . . . . . . 19912 1 182 . 2 2 4 4 DC H3' H 1 . 2 2 4 4 DC H1' H 1 4.1059e+06 . . 30 . . . . . . . . . . 19912 1 183 . 2 2 4 4 DC H3' H 1 . 2 2 4 4 DC H6 H 1 6.0047e+06 . . 10 . . . . . . . . . . 19912 1 184 . 2 2 4 4 DC H5 H 1 . 2 2 3 3 DT H1' H 1 4.8632e+06 . . 50 . . . . . . . . . . 19912 1 185 . 2 2 4 4 DC H5 H 1 . 2 2 4 4 DC H1' H 1 2.0306e+06 . . 40 . . . . . . . . . . 19912 1 186 . 2 2 4 4 DC H5 H 1 . 2 2 4 4 DC H6 H 1 4.0859e+07 . . 20 . . . . . . . . . . 19912 1 187 . 2 2 5 5 DT H1' H 1 . 2 2 5 5 DT H6 H 1 7.9557e+06 . . 50 . . . . . . . . . . 19912 1 188 . 2 2 5 5 DT H1' H 1 . 2 2 6 6 DT H6 H 1 6.0623e+06 . . 40 . . . . . . . . . . 19912 1 189 . 2 2 5 5 DT H2'' H 1 . 2 2 5 5 DT H1' H 1 2.8479e+07 . . 50 . . . . . . . . . . 19912 1 190 . 2 2 5 5 DT H2'' H 1 . 2 2 5 5 DT H3' H 1 3.0205e+07 . . 50 . . . . . . . . . . 19912 1 191 . 2 2 5 5 DT H2'' H 1 . 2 2 6 6 DT H6 H 1 1.9347e+07 . . 50 . . . . . . . . . . 19912 1 192 . 2 2 5 5 DT H2' H 1 . 2 2 5 5 DT H1' H 1 1.8604e+07 . . 50 . . . . . . . . . . 19912 1 193 . 2 2 5 5 DT H2' H 1 . 2 2 5 5 DT H3' H 1 2.5573e+07 . . 50 . . . . . . . . . . 19912 1 194 . 2 2 5 5 DT H3' H 1 . 2 2 5 5 DT H1' H 1 5.9923e+06 . . 20 . . . . . . . . . . 19912 1 195 . 2 2 5 5 DT M7 H 1 . 2 2 4 4 DC H1' H 1 7.7592e+06 . . 50 . . . . . . . . . . 19912 1 196 . 2 2 5 5 DT M7 H 1 . 2 2 4 4 DC H2' H 1 2.156e+07 . . 50 . . . . . . . . . . 19912 1 197 . 2 2 5 5 DT M7 H 1 . 2 2 4 4 DC H3' H 1 1.1321e+07 . . 40 . . . . . . . . . . 19912 1 198 . 2 2 5 5 DT M7 H 1 . 2 2 4 4 DC H5 H 1 1.8727e+07 . . 30 . . . . . . . . . . 19912 1 199 . 2 2 5 5 DT M7 H 1 . 2 2 6 6 DT H6 H 1 1.5951e+06 . . 10 . . . . . . . . . . 19912 1 200 . 2 2 5 5 DT M7 H 1 . 2 2 6 6 DT M7 H 1 3.9507e+07 . . 50 . . . . . . . . . . 19912 1 201 . 2 2 5 5 DT M7 H 1 . 1 1 6 6 6HB HB H 1 6.8143e+06 . . 40 . . . . . . . . . . 19912 1 202 . 2 2 6 6 DT H1' H 1 . 2 2 5 5 DT H1' H 1 1.1696e+06 . . 10 . . . . . . . . . . 19912 1 203 . 2 2 6 6 DT H1' H 1 . 2 2 6 6 DT H6 H 1 6.9415e+06 . . 50 . . . . . . . . . . 19912 1 204 . 2 2 6 6 DT H1' H 1 . 2 2 7 7 DG H8 H 1 7.2628e+06 . . 40 . . . . . . . . . . 19912 1 205 . 2 2 6 6 DT H2'' H 1 . 2 2 6 6 DT H1' H 1 2.77055e+07 . . 50 . . . . . . . . . . 19912 1 206 . 2 2 6 6 DT H2'' H 1 . 2 2 6 6 DT H3' H 1 2.679e+07 . . 50 . . . . . . . . . . 19912 1 207 . 2 2 6 6 DT H2'' H 1 . 2 2 6 6 DT H6 H 1 2.4194e+07 . . 50 . . . . . . . . . . 19912 1 208 . 2 2 6 6 DT H2'' H 1 . 2 2 7 7 DG H8 H 1 1.306e+07 . . 50 . . . . . . . . . . 19912 1 209 . 2 2 6 6 DT H2' H 1 . 2 2 5 5 DT H1' H 1 3.0463e+06 . . 50 . . . . . . . . . . 19912 1 210 . 2 2 6 6 DT H2' H 1 . 2 2 6 6 DT H1' H 1 1.8777e+07 . . 50 . . . . . . . . . . 19912 1 211 . 2 2 6 6 DT H2'' H 1 . 2 2 6 6 DT H2'' H 1 6.1667e+07 . . 50 . . . . . . . . . . 19912 1 212 . 2 2 6 6 DT H2' H 1 . 2 2 6 6 DT H3' H 1 4.0709e+07 . . 50 . . . . . . . . . . 19912 1 213 . 2 2 6 6 DT H2' H 1 . 2 2 7 7 DG H8 H 1 7.8486e+06 . . 50 . . . . . . . . . . 19912 1 214 . 2 2 6 6 DT H3' H 1 . 2 2 6 6 DT H1' H 1 2.9404e+06 . . 50 . . . . . . . . . . 19912 1 215 . 2 2 6 6 DT H6 H 1 . 2 2 7 7 DG H8 H 1 2.3108e+06 . . 10 . . . . . . . . . . 19912 1 216 . 2 2 6 6 DT M7 H 1 . 2 2 5 5 DT H1' H 1 4.9611e+06 . . 10 . . . . . . . . . . 19912 1 217 . 2 2 6 6 DT M7 H 1 . 2 2 5 5 DT H2'' H 1 1.5205e+07 . . 50 . . . . . . . . . . 19912 1 218 . 2 2 6 6 DT M7 H 1 . 2 2 5 5 DT H3' H 1 1.0247e+07 . . 50 . . . . . . . . . . 19912 1 219 . 2 2 6 6 DT M7 H 1 . 2 2 5 5 DT H6 H 1 1.9723e+07 . . 50 . . . . . . . . . . 19912 1 220 . 2 2 6 6 DT M7 H 1 . 2 2 6 6 DT H2'' H 1 3.8637e+06 . . 20 . . . . . . . . . . 19912 1 221 . 2 2 6 6 DT M7 H 1 . 2 2 6 6 DT H6 H 1 3.7562e+07 . . 50 . . . . . . . . . . 19912 1 222 . 2 2 7 7 DG H1' H 1 . 2 2 7 7 DG H8 H 1 4.3551e+06 . . 20 . . . . . . . . . . 19912 1 223 . 2 2 7 7 DG H1' H 1 . 2 2 8 8 DT H6 H 1 9.6194e+06 . . 40 . . . . . . . . . . 19912 1 224 . 2 2 7 7 DG H1' H 1 . 1 1 6 6 6HB H2 H 1 1.5441e+06 . . 10 . . . . . . . . . . 19912 1 225 . 2 2 7 7 DG H2'' H 1 . 2 2 7 7 DG H1' H 1 2.5544e+07 . . 50 . . . . . . . . . . 19912 1 226 . 2 2 7 7 DG H2'' H 1 . 2 2 7 7 DG H3' H 1 2.5794e+07 . . 50 . . . . . . . . . . 19912 1 227 . 2 2 7 7 DG H2'' H 1 . 2 2 7 7 DG H8 H 1 1.6459e+07 . . 50 . . . . . . . . . . 19912 1 228 . 2 2 7 7 DG H2'' H 1 . 2 2 8 8 DT H6 H 1 1.5772e+07 . . 50 . . . . . . . . . . 19912 1 229 . 2 2 7 7 DG H2'' H 1 . 2 2 7 7 DG H2'' H 1 5.912e+07 . . 50 . . . . . . . . . . 19912 1 230 . 2 2 7 7 DG H2' H 1 . 2 2 7 7 DG H3' H 1 3.4051e+07 . . 50 . . . . . . . . . . 19912 1 231 . 2 2 7 7 DG H2' H 1 . 2 2 7 7 DG H8 H 1 2.3178e+07 . . 50 . . . . . . . . . . 19912 1 232 . 2 2 7 7 DG H2' H 1 . 2 2 8 8 DT H6 H 1 1.1085e+07 . . 50 . . . . . . . . . . 19912 1 233 . 2 2 7 7 DG H3' H 1 . 2 2 7 7 DG H1' H 1 2.7434e+06 . . 50 . . . . . . . . . . 19912 1 234 . 2 2 7 7 DG H3' H 1 . 2 2 8 8 DT H6 H 1 3.7056e+06 . . 10 . . . . . . . . . . 19912 1 235 . 2 2 8 8 DT H2'' H 1 . 2 2 8 8 DT H1' H 1 4.239e+07 . . 50 . . . . . . . . . . 19912 1 236 . 2 2 8 8 DT H2'' H 1 . 2 2 8 8 DT H6 H 1 1.9276e+07 . . 50 . . . . . . . . . . 19912 1 237 . 2 2 8 8 DT H2'' H 1 . 2 2 9 9 DC H5 H 1 1.0927e+07 . . 50 . . . . . . . . . . 19912 1 238 . 2 2 8 8 DT H2' H 1 . 2 2 7 7 DG H2'' H 1 3.9363e+06 . . 40 . . . . . . . . . . 19912 1 239 . 2 2 8 8 DT H2' H 1 . 2 2 8 8 DT H1' H 1 1.8364e+07 . . 50 . . . . . . . . . . 19912 1 240 . 2 2 8 8 DT H2' H 1 . 2 2 8 8 DT H6 H 1 3.8354e+07 . . 50 . . . . . . . . . . 19912 1 241 . 2 2 8 8 DT H2' H 1 . 2 2 9 9 DC H5 H 1 6.7383e+06 . . 50 . . . . . . . . . . 19912 1 242 . 2 2 8 8 DT H3' H 1 . 2 2 8 8 DT H1' H 1 1.3773e+07 . . 30 . . . . . . . . . . 19912 1 243 . 2 2 8 8 DT H3' H 1 . 2 2 9 9 DC H6 H 1 274270 . . 10 . . . . . . . . . . 19912 1 244 . 2 2 8 8 DT H6 H 1 . 2 2 7 7 DG H8 H 1 3.0666e+06 . . 10 . . . . . . . . . . 19912 1 245 . 2 2 8 8 DT H6 H 1 . 2 2 9 9 DC H6 H 1 6.2403e+06 . . 50 . . . . . . . . . . 19912 1 246 . 2 2 8 8 DT M7 H 1 . 2 2 7 7 DG H1' H 1 8.0585e+06 . . 20 . . . . . . . . . . 19912 1 247 . 2 2 8 8 DT M7 H 1 . 2 2 7 7 DG H2'' H 1 2.5259e+07 . . 50 . . . . . . . . . . 19912 1 248 . 2 2 8 8 DT M7 H 1 . 2 2 7 7 DG H2' H 1 1.9154e+07 . . 50 . . . . . . . . . . 19912 1 249 . 2 2 8 8 DT M7 H 1 . 2 2 7 7 DG H3' H 1 1.8933e+07 . . 50 . . . . . . . . . . 19912 1 250 . 2 2 8 8 DT M7 H 1 . 2 2 7 7 DG H8 H 1 1.9652e+07 . . 50 . . . . . . . . . . 19912 1 251 . 2 2 8 8 DT M7 H 1 . 2 2 8 8 DT H2'' H 1 4.1456e+06 . . 50 . . . . . . . . . . 19912 1 252 . 2 2 8 8 DT M7 H 1 . 2 2 8 8 DT H2' H 1 1.1393e+07 . . 40 . . . . . . . . . . 19912 1 253 . 2 2 8 8 DT M7 H 1 . 2 2 8 8 DT H6 H 1 4.1917e+07 . . 50 . . . . . . . . . . 19912 1 254 . 2 2 8 8 DT M7 H 1 . 2 2 9 9 DC H5 H 1 5.5723e+06 . . 10 . . . . . . . . . . 19912 1 255 . 2 2 9 9 DC H1' H 1 . 2 2 10 10 DC H6 H 1 5.7246e+06 . . 50 . . . . . . . . . . 19912 1 256 . 2 2 9 9 DC H1' H 1 . 1 1 4 4 DA H2 H 1 3.2022e+06 . . 20 . . . . . . . . . . 19912 1 257 . 2 2 9 9 DC H2'' H 1 . 2 2 9 9 DC H1' H 1 4.0172e+07 . . 50 . . . . . . . . . . 19912 1 258 . 2 2 9 9 DC H2'' H 1 . 2 2 9 9 DC H3' H 1 1.8106e+07 . . 50 . . . . . . . . . . 19912 1 259 . 2 2 9 9 DC H2'' H 1 . 2 2 9 9 DC H6 H 1 2.2162e+07 . . 50 . . . . . . . . . . 19912 1 260 . 2 2 9 9 DC H2'' H 1 . 2 2 10 10 DC H6 H 1 1.8177e+07 . . 50 . . . . . . . . . . 19912 1 261 . 2 2 9 9 DC H2' H 1 . 2 2 8 8 DT H1' H 1 3.6711e+06 . . 50 . . . . . . . . . . 19912 1 262 . 2 2 9 9 DC H2' H 1 . 2 2 9 9 DC H1' H 1 2.0491e+07 . . 50 . . . . . . . . . . 19912 1 263 . 2 2 9 9 DC H2' H 1 . 2 2 9 9 DC H2'' H 1 6.6493e+07 . . 50 . . . . . . . . . . 19912 1 264 . 2 2 9 9 DC H2' H 1 . 2 2 9 9 DC H5 H 1 6.9888e+06 . . 50 . . . . . . . . . . 19912 1 265 . 2 2 9 9 DC H2' H 1 . 2 2 10 10 DC H5 H 1 7.1011e+06 . . 50 . . . . . . . . . . 19912 1 266 . 2 2 9 9 DC H3' H 1 . 2 2 9 9 DC H1' H 1 5.3763e+06 . . 50 . . . . . . . . . . 19912 1 267 . 2 2 9 9 DC H3' H 1 . 2 2 9 9 DC H6 H 1 6.9878e+06 . . 20 . . . . . . . . . . 19912 1 268 . 2 2 9 9 DC H5 H 1 . 2 2 8 8 DT H1' H 1 3.8072e+06 . . 20 . . . . . . . . . . 19912 1 269 . 2 2 9 9 DC H5 H 1 . 2 2 8 8 DT H6 H 1 4.8351e+06 . . 20 . . . . . . . . . . 19912 1 270 . 2 2 9 9 DC H5 H 1 . 2 2 9 9 DC H1' H 1 2.4576e+06 . . 20 . . . . . . . . . . 19912 1 271 . 2 2 9 9 DC H5 H 1 . 2 2 9 9 DC H6 H 1 3.2026e+07 . . 50 . . . . . . . . . . 19912 1 272 . 2 2 10 10 DC H1' H 1 . 2 2 10 10 DC H6 H 1 1.2428e+07 . . 50 . . . . . . . . . . 19912 1 273 . 2 2 10 10 DC H1' H 1 . 2 2 11 11 DG H8 H 1 4.6626e+06 . . 40 . . . . . . . . . . 19912 1 274 . 2 2 10 10 DC H2'' H 1 . 2 2 10 10 DC H1' H 1 5.0553e+07 . . 50 . . . . . . . . . . 19912 1 275 . 2 2 10 10 DC H2'' H 1 . 2 2 10 10 DC H3' H 1 2.2821e+07 . . 50 . . . . . . . . . . 19912 1 276 . 2 2 10 10 DC H2' H 1 . 2 2 9 9 DC H1' H 1 1.462e+06 . . 10 . . . . . . . . . . 19912 1 277 . 2 2 10 10 DC H2' H 1 . 2 2 9 9 DC H2'' H 1 6.649e+06 . . 40 . . . . . . . . . . 19912 1 278 . 2 2 10 10 DC H2' H 1 . 2 2 10 10 DC H1' H 1 2.2794e+07 . . 40 . . . . . . . . . . 19912 1 279 . 2 2 10 10 DC H2' H 1 . 2 2 10 10 DC H2'' H 1 7.8249e+07 . . 50 . . . . . . . . . . 19912 1 280 . 2 2 10 10 DC H2' H 1 . 2 2 10 10 DC H3' H 1 3.7282e+07 . . 50 . . . . . . . . . . 19912 1 281 . 2 2 10 10 DC H2' H 1 . 2 2 10 10 DC H5 H 1 1.1335e+07 . . 50 . . . . . . . . . . 19912 1 282 . 2 2 10 10 DC H2' H 1 . 2 2 10 10 DC H6 H 1 5.4327e+07 . . 50 . . . . . . . . . . 19912 1 283 . 2 2 10 10 DC H2' H 1 . 2 2 11 11 DG H8 H 1 6.1800e+06 . . 50 . . . . . . . . . . 19912 1 284 . 2 2 10 10 DC H3' H 1 . 2 2 10 10 DC H1' H 1 6.817e+06 . . 30 . . . . . . . . . . 19912 1 285 . 2 2 10 10 DC H3' H 1 . 2 2 10 10 DC H5 H 1 3.6667e+06 . . 50 . . . . . . . . . . 19912 1 286 . 2 2 10 10 DC H3' H 1 . 2 2 11 11 DG H8 H 1 1.4432e+06 . . 10 . . . . . . . . . . 19912 1 287 . 2 2 10 10 DC H5 H 1 . 2 2 9 9 DC H1' H 1 5.44e+06 . . 50 . . . . . . . . . . 19912 1 288 . 2 2 10 10 DC H5 H 1 . 2 2 10 10 DC H6 H 1 4.0243e+07 . . 50 . . . . . . . . . . 19912 1 289 . 2 2 10 10 DC H6 H 1 . 2 2 11 11 DG H8 H 1 1.966e+06 . . 10 . . . . . . . . . . 19912 1 290 . 2 2 11 11 DG H1' H 1 . 2 2 11 11 DG H8 H 1 7.7363e+06 . . 40 . . . . . . . . . . 19912 1 291 . 2 2 11 11 DG H2'' H 1 . 2 2 11 11 DG H8 H 1 5.6946e+07 . . 50 . . . . . . . . . . 19912 1 292 . 2 2 11 11 DG H2' H 1 . 2 2 11 11 DG H1' H 1 6.4285e+07 . . 50 . . . . . . . . . . 19912 1 293 . 2 2 11 11 DG H2' H 1 . 2 2 11 11 DG H2'' H 1 9.849e+07 . . 50 . . . . . . . . . . 19912 1 294 . 2 2 11 11 DG H2' H 1 . 2 2 11 11 DG H3' H 1 2.9386e+07 . . 50 . . . . . . . . . . 19912 1 295 . 2 2 11 11 DG H3' H 1 . 2 2 11 11 DG H1' H 1 8.3784e+06 . . 50 . . . . . . . . . . 19912 1 296 . 2 2 11 11 DG H3' H 1 . 2 2 11 11 DG H8 H 1 1.0924e+07 . . 50 . . . . . . . . . . 19912 1 stop_ save_