data_30184 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30184 _Entry.Title ; Solution structure of parallel stranded adenosine duplex r(AAAA)-dA-r(AAA) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-27 _Entry.Accession_date 2016-09-27 _Entry.Last_release_date 2016-11-18 _Entry.Original_release_date 2016-11-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1.2.6 _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 . 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. Denisov A. . . . 30184 2 A. Noronha A. . . . 30184 3 K. Gehring K. . . . 30184 4 C. Wilds C. . . . 30184 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 30184 RNA . 30184 'parallel stranded duplex' . 30184 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30184 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 95 30184 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-12-12 2016-09-27 update BMRB 'update entry citation' 30184 1 . . 2017-08-04 2016-09-27 original author 'original release' 30184 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5TGG 'BMRB Entry Tracking System' 30184 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30184 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1093/nar/gkx713 _Citation.PubMed_ID 28973475 _Citation.Full_citation . _Citation.Title ; Influence of nucleotide modifications at the C2' position on the Hoogsteen base-paired parallel-stranded duplex of poly(A) RNA. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 45 _Citation.Journal_issue 17 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 10321 _Citation.Page_last 10331 _Citation.Year 2017 _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 William Copp W. . . . 30184 1 2 Alexey Denisov A. Y. . . 30184 1 3 Jingwei Xie J. . . . 30184 1 4 Anne Noronha A. M. . . 30184 1 5 Christopher Liczner C. . . . 30184 1 6 Nozhat Safaee N. . . . 30184 1 7 Christopher Wilds C. J. . . 30184 1 8 Kalle Gehring K. . . . 30184 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30184 _Assembly.ID 1 _Assembly.Name RNA _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, chain 1' 1 $entity_1 A A yes . . . . . . 30184 1 2 'entity_1, chain 2' 1 $entity_1 B B no . . . . . . 30184 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30184 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ; RNA/DNA (5'-D(P*T)-R(*(A2M)P*(A2M)P*(A2M)P*(A2M))-D(P*A)-R(P*(A2M)P*(A2M)P*(A2M))-3') ; _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type 'polydeoxyribonucleotide/polyribonucleotide hybrid' _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 2975.072 _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 1 DT . 30184 1 2 2 A2M . 30184 1 3 3 A2M . 30184 1 4 4 A2M . 30184 1 5 5 A2M . 30184 1 6 6 DA . 30184 1 7 7 A2M . 30184 1 8 8 A2M . 30184 1 9 9 A2M . 30184 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DT 1 1 30184 1 . A2M 2 2 30184 1 . A2M 3 3 30184 1 . A2M 4 4 30184 1 . A2M 5 5 30184 1 . DA 6 6 30184 1 . A2M 7 7 30184 1 . A2M 8 8 30184 1 . A2M 9 9 30184 1 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 30184 _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 . . . . . . . . . . . . . 30184 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 30184 _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' . . . . . . . . . . . . . . . . 30184 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DT _Chem_comp.Entry_ID 30184 _Chem_comp.ID DT _Chem_comp.Provenance PDB _Chem_comp.Name THYMIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code DT _Chem_comp.PDB_code DT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces T _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DT _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/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 . _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 no _Chem_comp.Formula 'C10 H15 N2 O8 P' _Chem_comp.Formula_weight 322.208 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 214D _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 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 30184 DT CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30184 DT CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 30184 DT CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O SMILES CACTVS 3.341 30184 DT GYOZYWVXFNDGLU-XLPZGREQSA-N InChIKey InChI 1.03 30184 DT ; InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 ; InChI InChI 1.03 30184 DT O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O SMILES ACDLabs 10.04 30184 DT 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 "5'-thymidylic acid" 'SYSTEMATIC NAME' ACDLabs 10.04 30184 DT ; [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30184 DT 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 OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -9.026 . 1.725 . 3.724 . -3.912 -2.311 1.636 1 . 30184 DT P P P P . P . . N 0 . . . 1 no no . . . . -9.022 . 3.199 . 4.397 . -3.968 -1.665 3.118 2 . 30184 DT OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -10.026 . 3.204 . 5.484 . -4.406 -2.599 4.208 3 . 30184 DT OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -9.105 . 4.208 . 3.318 . -4.901 -0.360 2.920 4 . 30184 DT O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -7.560 . 3.311 . 5.073 . -2.493 -1.028 3.315 5 . 30184 DT C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -7.109 . 2.360 . 6.021 . -2.005 -0.136 2.327 6 . 30184 DT C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -5.658 . 2.634 . 6.432 . -0.611 0.328 2.728 7 . 30184 DT O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -4.829 . 2.409 . 5.301 . 0.247 -0.829 2.764 8 . 30184 DT C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -5.462 . 4.089 . 6.875 . 0.008 1.286 1.720 9 . 30184 DT O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -4.884 . 4.104 . 8.170 . 0.965 2.121 2.368 10 . 30184 DT C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . -4.523 . 4.629 . 5.799 . 0.710 0.360 0.754 11 . 30184 DT C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -3.800 . 3.379 . 5.307 . 1.157 -0.778 1.657 12 . 30184 DT N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -3.270 . 3.542 . 3.936 . 1.164 -2.047 0.989 13 . 30184 DT C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -1.901 . 3.405 . 3.707 . 2.333 -2.544 0.374 14 . 30184 DT O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -1.071 . 3.251 . 4.601 . 3.410 -1.945 0.363 15 . 30184 DT N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -1.498 . 3.450 . 2.382 . 2.194 -3.793 -0.240 16 . 30184 DT C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -2.323 . 3.658 . 1.287 . 1.047 -4.570 -0.300 17 . 30184 DT O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -1.837 . 3.662 . 0.158 . 0.995 -5.663 -0.857 18 . 30184 DT C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -3.726 . 3.853 . 1.624 . -0.143 -3.980 0.369 19 . 30184 DT C7 C7 C7 C5M . C . . N 0 . . . 1 no no . . . . -4.751 . 4.099 . 0.540 . -1.420 -4.757 0.347 20 . 30184 DT C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -4.141 . 3.790 . 2.913 . -0.013 -2.784 0.958 21 . 30184 DT HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . -9.027 . 1.808 . 2.778 . -4.684 -2.823 1.313 22 . 30184 DT HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . -9.123 . 5.078 . 3.698 . -5.874 -0.475 2.871 23 . 30184 DT H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -7.749 . 2.415 . 6.914 . -1.971 -0.654 1.366 24 . 30184 DT H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -7.161 . 1.360 . 5.565 . -2.683 0.718 2.254 25 . 30184 DT H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -5.403 . 1.971 . 7.272 . -0.644 0.753 3.736 26 . 30184 DT H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -6.380 . 4.689 . 6.958 . -0.722 1.941 1.236 27 . 30184 DT HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . -3.937 . 4.107 . 8.095 . 0.743 3.042 2.146 28 . 30184 DT H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . -5.078 . 5.122 . 4.987 . -0.003 -0.001 0.003 29 . 30184 DT H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . -3.836 . 5.400 . 6.177 . 1.556 0.818 0.232 30 . 30184 DT H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -2.932 . 3.128 . 5.934 . 2.163 -0.604 2.054 31 . 30184 DT H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -0.523 . 3.321 . 2.199 . 3.023 -4.171 -0.689 32 . 30184 DT H71 H71 H71 1H5M . H . . N 0 . . . 1 no no . . . . -5.753 . 4.159 . 0.989 . -1.735 -4.916 -0.683 33 . 30184 DT H72 H72 H72 2H5M . H . . N 0 . . . 1 no no . . . . -4.522 . 5.045 . 0.027 . -2.195 -4.208 0.881 34 . 30184 DT H73 H73 H73 3H5M . H . . N 0 . . . 1 no no . . . . -4.723 . 3.272 . -0.185 . -1.272 -5.721 0.833 35 . 30184 DT H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -5.187 . 3.940 . 3.137 . -0.857 -2.318 1.458 36 . 30184 DT 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 OP3 P no N 1 . 30184 DT 2 . SING OP3 HOP3 no N 2 . 30184 DT 3 . DOUB P OP1 no N 3 . 30184 DT 4 . SING P OP2 no N 4 . 30184 DT 5 . SING P O5' no N 5 . 30184 DT 6 . SING OP2 HOP2 no N 6 . 30184 DT 7 . SING O5' C5' no N 7 . 30184 DT 8 . SING C5' C4' no N 8 . 30184 DT 9 . SING C5' H5' no N 9 . 30184 DT 10 . SING C5' H5'' no N 10 . 30184 DT 11 . SING C4' O4' no N 11 . 30184 DT 12 . SING C4' C3' no N 12 . 30184 DT 13 . SING C4' H4' no N 13 . 30184 DT 14 . SING O4' C1' no N 14 . 30184 DT 15 . SING C3' O3' no N 15 . 30184 DT 16 . SING C3' C2' no N 16 . 30184 DT 17 . SING C3' H3' no N 17 . 30184 DT 18 . SING O3' HO3' no N 18 . 30184 DT 19 . SING C2' C1' no N 19 . 30184 DT 20 . SING C2' H2' no N 20 . 30184 DT 21 . SING C2' H2'' no N 21 . 30184 DT 22 . SING C1' N1 no N 22 . 30184 DT 23 . SING C1' H1' no N 23 . 30184 DT 24 . SING N1 C2 no N 24 . 30184 DT 25 . SING N1 C6 no N 25 . 30184 DT 26 . DOUB C2 O2 no N 26 . 30184 DT 27 . SING C2 N3 no N 27 . 30184 DT 28 . SING N3 C4 no N 28 . 30184 DT 29 . SING N3 H3 no N 29 . 30184 DT 30 . DOUB C4 O4 no N 30 . 30184 DT 31 . SING C4 C5 no N 31 . 30184 DT 32 . SING C5 C7 no N 32 . 30184 DT 33 . DOUB C5 C6 no N 33 . 30184 DT 34 . SING C7 H71 no N 34 . 30184 DT 35 . SING C7 H72 no N 35 . 30184 DT 36 . SING C7 H73 no N 36 . 30184 DT 37 . SING C6 H6 no N 37 . 30184 DT stop_ save_ save_chem_comp_A2M _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A2M _Chem_comp.Entry_ID 30184 _Chem_comp.ID A2M _Chem_comp.Provenance PDB _Chem_comp.Name "2'-O-methyladenosine 5'-(dihydrogen phosphate)" _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code A2M _Chem_comp.PDB_code A2M _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces A39 _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code A2M _Chem_comp.Number_atoms_all 40 _Chem_comp.Number_atoms_nh 24 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H16N5O7P/c1-21-8-7(17)5(2-22-24(18,19)20)23-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/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 A _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 'C11 H16 N5 O7 P' _Chem_comp.Formula_weight 361.248 _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 . _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 COC1C(C(OC1n2cnc3c2ncnc3N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.7.0 30184 A2M CO[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30184 A2M CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1n2cnc3c(N)ncnc23 SMILES_CANONICAL CACTVS 3.370 30184 A2M CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1n2cnc3c(N)ncnc23 SMILES CACTVS 3.370 30184 A2M ; InChI=1S/C11H16N5O7P/c1-21-8-7(17)5(2-22-24(18,19)20)23-11(8)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17H,2H2,1H3,(H2,12,13,14)(H2,18,19,20)/t5-,7-,8-,11-/m1/s1 ; InChI InChI 1.03 30184 A2M O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OC)C3O SMILES ACDLabs 12.01 30184 A2M TVGFEBXIZUYVFR-IOSLPCCCSA-N InChIKey InChI 1.03 30184 A2M 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'-O-methyladenosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 30184 A2M ; [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methoxy-oxolan-2-yl]methyl dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30184 A2M 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 . . . . 50.664 . 27.779 . 18.527 . 4.877 1.015 0.024 1 . 30184 A2M OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 no no . . . . 51.940 . 27.616 . 19.266 . 5.886 -0.021 -0.291 2 . 30184 A2M OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 no yes . . . . 50.125 . 26.648 . 17.728 . 4.576 1.890 -1.293 3 . 30184 A2M O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . 50.864 . 29.067 . 17.611 . 3.518 0.307 0.520 4 . 30184 A2M C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . 49.752 . 29.707 . 17.004 . 2.831 -0.683 -0.248 5 . 30184 A2M C4' C4' C4' C4' . C . . R 0 . . . 1 no no . . . . 50.168 . 31.031 . 16.415 . 1.585 -1.143 0.511 6 . 30184 A2M O4' O4' O4' O4' . O . . N 0 . . . 1 no no . . . . 50.717 . 31.876 . 17.452 . 0.642 -0.062 0.604 7 . 30184 A2M C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . 51.275 . 30.851 . 15.387 . 0.896 -2.287 -0.258 8 . 30184 A2M O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . 50.978 . 31.673 . 14.241 . 0.842 -3.468 0.544 9 . 30184 A2M C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . 52.567 . 31.112 . 16.153 . -0.531 -1.754 -0.533 10 . 30184 A2M O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . 53.590 . 31.736 . 15.432 . -1.505 -2.782 -0.342 11 . 30184 A2M C1' C1' C1' C1' . C . . R 0 . . . 1 no no . . . . 52.081 . 32.074 . 17.225 . -0.677 -0.647 0.541 12 . 30184 A2M CM' CM' CM' CM' . C . . N 0 . . . 1 no no . . . . 54.590 . 30.765 . 14.967 . -1.812 -3.520 -1.526 13 . 30184 A2M N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . 52.783 . 32.170 . 18.493 . -1.664 0.352 0.123 14 . 30184 A2M C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 53.139 . 31.208 . 19.402 . -1.412 1.486 -0.589 15 . 30184 A2M N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . 53.768 . 31.688 . 20.451 . -2.518 2.143 -0.785 16 . 30184 A2M C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 53.823 . 33.056 . 20.207 . -3.547 1.473 -0.213 17 . 30184 A2M C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 54.354 . 34.130 . 20.943 . -4.931 1.694 -0.105 18 . 30184 A2M N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 54.940 . 33.987 . 22.134 . -5.516 2.815 -0.666 19 . 30184 A2M N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 54.251 . 35.373 . 20.410 . -5.665 0.799 0.549 20 . 30184 A2M C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 53.639 . 35.512 . 19.226 . -5.116 -0.275 1.087 21 . 30184 A2M N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 53.091 . 34.579 . 18.448 . -3.826 -0.522 1.011 22 . 30184 A2M C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 53.224 . 33.361 . 19.005 . -3.013 0.313 0.372 23 . 30184 A2M HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 no yes . . . . 50.711 . 25.904 . 17.796 . 3.922 2.590 -1.160 24 . 30184 A2M H5' H5' H5' H5' . H . . N 0 . . . 1 no no . . . . 49.357 . 29.064 . 16.204 . 2.536 -0.259 -1.208 25 . 30184 A2M H5'' H5'' H5'' H5'' . H . . N 0 . . . 0 no no . . . . 48.974 . 29.877 . 17.763 . 3.490 -1.535 -0.415 26 . 30184 A2M H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . 49.275 . 31.474 . 15.951 . 1.863 -1.480 1.510 27 . 30184 A2M H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . 51.375 . 29.850 . 14.941 . 1.418 -2.487 -1.194 28 . 30184 A2M HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 no no . . . . 51.663 . 31.570 . 13.591 . 1.711 -3.813 0.796 29 . 30184 A2M H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . 53.022 . 30.165 . 16.479 . -0.603 -1.335 -1.537 30 . 30184 A2M H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . 52.319 . 33.047 . 16.771 . -0.950 -1.079 1.504 31 . 30184 A2M HM'1 HM'1 HM'1 HM'1 . H . . N 0 . . . 0 no no . . . . 55.377 . 31.289 . 14.405 . -2.558 -4.281 -1.297 32 . 30184 A2M HM'2 HM'2 HM'2 HM'2 . H . . N 0 . . . 0 no no . . . . 55.036 . 30.255 . 15.833 . -2.203 -2.843 -2.285 33 . 30184 A2M HM'3 HM'3 HM'3 HM'3 . H . . N 0 . . . 0 no no . . . . 54.105 . 30.024 . 14.314 . -0.907 -4.000 -1.899 34 . 30184 A2M H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 52.924 . 30.158 . 19.269 . -0.438 1.795 -0.939 35 . 30184 A2M H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 55.232 . 34.882 . 22.472 . -4.969 3.461 -1.141 36 . 30184 A2M H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 54.291 . 33.584 . 22.779 . -6.472 2.956 -0.584 37 . 30184 A2M H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 53.582 . 36.522 . 18.849 . -5.750 -0.976 1.610 38 . 30184 A2M OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 no no . . . . 49.473 . 27.787 . 19.768 . 5.438 1.974 1.189 39 . 30184 A2M HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 no no . . . . 49.895 . 27.688 . 20.613 . 6.257 2.434 0.959 40 . 30184 A2M 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 P OP1 no N 1 . 30184 A2M 2 . SING P OP3 no N 2 . 30184 A2M 3 . SING P O5' no N 3 . 30184 A2M 4 . SING OP3 HOP3 no N 4 . 30184 A2M 5 . SING O5' C5' no N 5 . 30184 A2M 6 . SING C5' C4' no N 6 . 30184 A2M 7 . SING C5' H5' no N 7 . 30184 A2M 8 . SING C5' H5'' no N 8 . 30184 A2M 9 . SING C4' O4' no N 9 . 30184 A2M 10 . SING C4' C3' no N 10 . 30184 A2M 11 . SING C4' H4' no N 11 . 30184 A2M 12 . SING O4' C1' no N 12 . 30184 A2M 13 . SING C3' O3' no N 13 . 30184 A2M 14 . SING C3' C2' no N 14 . 30184 A2M 15 . SING C3' H3' no N 15 . 30184 A2M 16 . SING O3' HO3' no N 16 . 30184 A2M 17 . SING C2' O2' no N 17 . 30184 A2M 18 . SING C2' C1' no N 18 . 30184 A2M 19 . SING C2' H2' no N 19 . 30184 A2M 20 . SING O2' CM' no N 20 . 30184 A2M 21 . SING C1' N9 no N 21 . 30184 A2M 22 . SING C1' H1' no N 22 . 30184 A2M 23 . SING CM' HM'1 no N 23 . 30184 A2M 24 . SING CM' HM'2 no N 24 . 30184 A2M 25 . SING CM' HM'3 no N 25 . 30184 A2M 26 . SING N9 C8 yes N 26 . 30184 A2M 27 . SING N9 C4 yes N 27 . 30184 A2M 28 . DOUB C8 N7 yes N 28 . 30184 A2M 29 . SING C8 H8 no N 29 . 30184 A2M 30 . SING N7 C5 yes N 30 . 30184 A2M 31 . SING C5 C6 yes N 31 . 30184 A2M 32 . DOUB C5 C4 yes N 32 . 30184 A2M 33 . SING C6 N6 no N 33 . 30184 A2M 34 . DOUB C6 N1 yes N 34 . 30184 A2M 35 . SING N6 H61 no N 35 . 30184 A2M 36 . SING N6 H62 no N 36 . 30184 A2M 37 . SING N1 C2 yes N 37 . 30184 A2M 38 . DOUB C2 N3 yes N 38 . 30184 A2M 39 . SING C2 H2 no N 39 . 30184 A2M 40 . SING N3 C4 yes N 40 . 30184 A2M 41 . SING P OP2 no N 41 . 30184 A2M 42 . SING OP2 HOP2 no N 42 . 30184 A2M stop_ save_ save_chem_comp_DA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DA _Chem_comp.Entry_ID 30184 _Chem_comp.ID DA _Chem_comp.Provenance PDB _Chem_comp.Name 2'-DEOXYADENOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code DA _Chem_comp.PDB_code DA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DA _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/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 . _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 'C10 H14 N5 O6 P' _Chem_comp.Formula_weight 331.222 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 ; InChI InChI 1.03 30184 DA KHWCHTKSEGGWEX-RRKCRQDMSA-N InChIKey InChI 1.03 30184 DA Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3 SMILES_CANONICAL CACTVS 3.341 30184 DA Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3 SMILES CACTVS 3.341 30184 DA O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O SMILES ACDLabs 10.04 30184 DA c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30184 DA c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30184 DA 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-5'-adenylic acid" 'SYSTEMATIC NAME' ACDLabs 10.04 30184 DA ; [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30184 DA 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 OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -5.588 . 6.537 . 9.160 . 1.845 -1.282 -5.339 1 . 30184 DA P P P P . P . . N 0 . . . 1 no no . . . . -5.219 . 8.126 . 9.083 . 0.934 -0.156 -4.636 2 . 30184 DA OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -5.953 . 8.789 . 10.199 . 1.781 0.996 -4.255 3 . 30184 DA OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -5.398 . 8.539 . 7.715 . -0.204 0.331 -5.665 4 . 30184 DA O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -3.672 . 8.039 . 9.404 . 0.241 -0.771 -3.320 5 . 30184 DA C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -3.254 . 7.714 . 10.749 . -0.549 0.270 -2.744 6 . 30184 DA C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -1.972 . 6.935 . 10.652 . -1.239 -0.251 -1.482 7 . 30184 DA O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -2.205 . 5.629 . 10.096 . -0.267 -0.564 -0.458 8 . 30184 DA C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -0.884 . 7.550 . 9.774 . -2.105 0.859 -0.835 9 . 30184 DA O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 0.377 . 7.277 . 10.436 . -3.409 0.895 -1.418 10 . 30184 DA C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . -1.011 . 6.815 . 8.448 . -2.173 0.398 0.640 11 . 30184 DA C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -1.499 . 5.434 . 8.851 . -0.965 -0.545 0.797 12 . 30184 DA N9 N9 N9 N9 . N . . N 0 . . . 1 yes no . . . . -2.414 . 4.796 . 7.924 . -0.078 -0.047 1.852 13 . 30184 DA C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . -3.356 . 5.385 . 7.125 . 0.962 0.817 1.689 14 . 30184 DA N7 N7 N7 N7 . N . . N 0 . . . 1 yes no . . . . -4.176 . 4.542 . 6.586 . 1.535 1.044 2.835 15 . 30184 DA C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -3.788 . 3.302 . 7.070 . 0.897 0.346 3.805 16 . 30184 DA C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -4.288 . 1.998 . 6.885 . 1.069 0.196 5.191 17 . 30184 DA N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . -5.369 . 1.727 . 6.154 . 2.079 0.869 5.856 18 . 30184 DA N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . -3.627 . 0.989 . 7.493 . 0.236 -0.603 5.850 19 . 30184 DA C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -2.553 . 1.276 . 8.249 . -0.729 -1.249 5.224 20 . 30184 DA N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -2.016 . 2.460 . 8.510 . -0.925 -1.144 3.927 21 . 30184 DA C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -2.678 . 3.447 . 7.892 . -0.142 -0.368 3.184 22 . 30184 DA HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . -5.120 . 6.114 . 8.449 . 2.241 -0.873 -6.121 23 . 30184 DA HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . -4.930 . 8.116 . 7.004 . -0.732 -0.447 -5.887 24 . 30184 DA H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -3.167 . 8.611 . 11.405 . -1.302 0.594 -3.463 25 . 30184 DA H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -4.041 . 7.181 . 11.331 . 0.092 1.112 -2.486 26 . 30184 DA H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -1.615 . 6.919 . 11.708 . -1.846 -1.126 -1.712 27 . 30184 DA H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -0.959 . 8.650 . 9.610 . -1.617 1.830 -0.918 28 . 30184 DA HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . 1.053 . 7.659 . 9.889 . -3.924 1.538 -0.913 29 . 30184 DA H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . -1.652 . 7.329 . 7.695 . -3.103 -0.136 0.831 30 . 30184 DA H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . -0.082 . 6.814 . 7.830 . -2.079 1.253 1.311 31 . 30184 DA H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -0.610 . 4.761 . 8.898 . -1.309 -1.549 1.046 32 . 30184 DA H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -3.448 . 6.466 . 6.928 . 1.266 1.250 0.748 33 . 30184 DA H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . -5.731 . 0.782 . 6.020 . 2.185 0.761 6.814 34 . 30184 DA H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . -5.218 . 2.128 . 5.228 . 2.683 1.447 5.363 35 . 30184 DA H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -2.040 . 0.420 . 8.721 . -1.383 -1.889 5.798 36 . 30184 DA 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 OP3 P no N 1 . 30184 DA 2 . SING OP3 HOP3 no N 2 . 30184 DA 3 . DOUB P OP1 no N 3 . 30184 DA 4 . SING P OP2 no N 4 . 30184 DA 5 . SING P O5' no N 5 . 30184 DA 6 . SING OP2 HOP2 no N 6 . 30184 DA 7 . SING O5' C5' no N 7 . 30184 DA 8 . SING C5' C4' no N 8 . 30184 DA 9 . SING C5' H5' no N 9 . 30184 DA 10 . SING C5' H5'' no N 10 . 30184 DA 11 . SING C4' O4' no N 11 . 30184 DA 12 . SING C4' C3' no N 12 . 30184 DA 13 . SING C4' H4' no N 13 . 30184 DA 14 . SING O4' C1' no N 14 . 30184 DA 15 . SING C3' O3' no N 15 . 30184 DA 16 . SING C3' C2' no N 16 . 30184 DA 17 . SING C3' H3' no N 17 . 30184 DA 18 . SING O3' HO3' no N 18 . 30184 DA 19 . SING C2' C1' no N 19 . 30184 DA 20 . SING C2' H2' no N 20 . 30184 DA 21 . SING C2' H2'' no N 21 . 30184 DA 22 . SING C1' N9 no N 22 . 30184 DA 23 . SING C1' H1' no N 23 . 30184 DA 24 . SING N9 C8 yes N 24 . 30184 DA 25 . SING N9 C4 yes N 25 . 30184 DA 26 . DOUB C8 N7 yes N 26 . 30184 DA 27 . SING C8 H8 no N 27 . 30184 DA 28 . SING N7 C5 yes N 28 . 30184 DA 29 . SING C5 C6 yes N 29 . 30184 DA 30 . DOUB C5 C4 yes N 30 . 30184 DA 31 . SING C6 N6 no N 31 . 30184 DA 32 . DOUB C6 N1 yes N 32 . 30184 DA 33 . SING N6 H61 no N 33 . 30184 DA 34 . SING N6 H62 no N 34 . 30184 DA 35 . SING N1 C2 yes N 35 . 30184 DA 36 . DOUB C2 N3 yes N 36 . 30184 DA 37 . SING C2 H2 no N 37 . 30184 DA 38 . SING N3 C4 yes N 38 . 30184 DA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30184 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM TA8 duplex, 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 'TA8 duplex' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 30184 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30184 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30184 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30184 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM TA8 duplex, 100% D2O' _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 'TA8 duplex' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 30184 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 30184 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 30184 _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' 50 . mM 30184 1 pH 4.0 . pH 30184 1 pressure 1 . atm 30184 1 temperature 283 . K 30184 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 30184 _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' 50 . mM 30184 2 pH 4.0 . pH 30184 2 pressure 1 . atm 30184 2 temperature 298 . K 30184 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30184 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30184 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30184 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30184 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30184 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30184 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30184 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30184 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30184 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30184 _Software.ID 4 _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 . . 30184 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30184 4 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 30184 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30184 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 30184 _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 NMR_spectrometer_1 Varian UNITY . 800 . . . 30184 1 2 NMR_spectrometer_2 Varian VNMRS . 500 . . . 30184 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 30184 _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 . . . . . . . . . . . . . . . . 30184 1 2 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30184 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30184 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30184 1 5 '2D 31P-1H HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30184 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 30184 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 na direct 1 . . . . . 30184 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 30184 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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' . . . 30184 1 2 '2D DQF-COSY' . . . 30184 1 3 '2D 1H-1H TOCSY' . . . 30184 1 4 '2D 1H-1H NOESY' . . . 30184 1 5 '2D 31P-1H HSQC' . . . 30184 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 DT H1' H 1 5.62 0.01 . 1 . . . . A 1 DT H1' . 30184 1 2 . 1 1 1 1 DT H2' H 1 2.41 0.01 . 1 . . . . A 1 DT H2' . 30184 1 3 . 1 1 1 1 DT H2'' H 1 2.53 0.01 . 1 . . . . A 1 DT H2'' . 30184 1 4 . 1 1 1 1 DT H3 H 1 10.49 0.01 . 1 . . . . A 1 DT H3 . 30184 1 5 . 1 1 1 1 DT H3' H 1 4.52 0.01 . 1 . . . . A 1 DT H3' . 30184 1 6 . 1 1 1 1 DT H4' H 1 4.05 0.01 . 1 . . . . A 1 DT H4' . 30184 1 7 . 1 1 1 1 DT H6 H 1 7.59 0.01 . 1 . . . . A 1 DT H6 . 30184 1 8 . 1 1 1 1 DT H71 H 1 1.30 0.01 . 1 . . . . A 1 DT H71 . 30184 1 9 . 1 1 1 1 DT H72 H 1 1.30 0.01 . 1 . . . . A 1 DT H72 . 30184 1 10 . 1 1 1 1 DT H73 H 1 1.30 0.01 . 1 . . . . A 1 DT H73 . 30184 1 11 . 1 1 2 2 A2M H1' H 1 6.26 0.01 . 1 . . . . A 2 A2M H1' . 30184 1 12 . 1 1 2 2 A2M H2 H 1 7.80 0.01 . 1 . . . . A 2 A2M H2 . 30184 1 13 . 1 1 2 2 A2M H2' H 1 4.35 0.01 . 1 . . . . A 2 A2M H2' . 30184 1 14 . 1 1 2 2 A2M H3' H 1 4.58 0.01 . 1 . . . . A 2 A2M H3' . 30184 1 15 . 1 1 2 2 A2M H4' H 1 4.44 0.01 . 1 . . . . A 2 A2M H4' . 30184 1 16 . 1 1 2 2 A2M H8 H 1 8.39 0.01 . 1 . . . . A 2 A2M H8 . 30184 1 17 . 1 1 2 2 A2M H61 H 1 8.85 0.01 . 1 . . . . A 2 A2M H61 . 30184 1 18 . 1 1 2 2 A2M H62 H 1 7.43 0.01 . 1 . . . . A 2 A2M H62 . 30184 1 19 . 1 1 2 2 A2M HM'1 H 1 3.79 0.01 . 1 . . . . A 2 A2M HM'1 . 30184 1 20 . 1 1 2 2 A2M HM'2 H 1 3.79 0.01 . 1 . . . . A 2 A2M HM'2 . 30184 1 21 . 1 1 2 2 A2M HM'3 H 1 3.79 0.01 . 1 . . . . A 2 A2M HM'3 . 30184 1 22 . 1 1 3 3 A2M H1' H 1 5.75 0.01 . 1 . . . . A 3 A2M H1' . 30184 1 23 . 1 1 3 3 A2M H2 H 1 8.33 0.01 . 1 . . . . A 3 A2M H2 . 30184 1 24 . 1 1 3 3 A2M H2' H 1 4.26 0.01 . 1 . . . . A 3 A2M H2' . 30184 1 25 . 1 1 3 3 A2M H3' H 1 4.09 0.01 . 1 . . . . A 3 A2M H3' . 30184 1 26 . 1 1 3 3 A2M H4' H 1 4.50 0.01 . 1 . . . . A 3 A2M H4' . 30184 1 27 . 1 1 3 3 A2M H8 H 1 7.71 0.01 . 1 . . . . A 3 A2M H8 . 30184 1 28 . 1 1 3 3 A2M H61 H 1 9.49 0.01 . 1 . . . . A 3 A2M H61 . 30184 1 29 . 1 1 3 3 A2M H62 H 1 8.09 0.01 . 1 . . . . A 3 A2M H62 . 30184 1 30 . 1 1 3 3 A2M HM'1 H 1 3.80 0.01 . 1 . . . . A 3 A2M HM'1 . 30184 1 31 . 1 1 3 3 A2M HM'2 H 1 3.80 0.01 . 1 . . . . A 3 A2M HM'2 . 30184 1 32 . 1 1 3 3 A2M HM'3 H 1 3.80 0.01 . 1 . . . . A 3 A2M HM'3 . 30184 1 33 . 1 1 4 4 A2M H1' H 1 6.06 0.01 . 1 . . . . A 4 A2M H1' . 30184 1 34 . 1 1 4 4 A2M H2 H 1 8.32 0.01 . 1 . . . . A 4 A2M H2 . 30184 1 35 . 1 1 4 4 A2M H2' H 1 4.16 0.01 . 1 . . . . A 4 A2M H2' . 30184 1 36 . 1 1 4 4 A2M H3' H 1 4.09 0.01 . 1 . . . . A 4 A2M H3' . 30184 1 37 . 1 1 4 4 A2M H4' H 1 4.48 0.01 . 1 . . . . A 4 A2M H4' . 30184 1 38 . 1 1 4 4 A2M H8 H 1 7.41 0.01 . 1 . . . . A 4 A2M H8 . 30184 1 39 . 1 1 4 4 A2M H61 H 1 9.02 0.01 . 1 . . . . A 4 A2M H61 . 30184 1 40 . 1 1 4 4 A2M H62 H 1 7.68 0.01 . 1 . . . . A 4 A2M H62 . 30184 1 41 . 1 1 4 4 A2M HM'1 H 1 3.82 0.01 . 1 . . . . A 4 A2M HM'1 . 30184 1 42 . 1 1 4 4 A2M HM'2 H 1 3.82 0.01 . 1 . . . . A 4 A2M HM'2 . 30184 1 43 . 1 1 4 4 A2M HM'3 H 1 3.82 0.01 . 1 . . . . A 4 A2M HM'3 . 30184 1 44 . 1 1 5 5 A2M H1' H 1 6.11 0.01 . 1 . . . . A 5 A2M H1' . 30184 1 45 . 1 1 5 5 A2M H2 H 1 8.33 0.01 . 1 . . . . A 5 A2M H2 . 30184 1 46 . 1 1 5 5 A2M H2' H 1 4.22 0.01 . 1 . . . . A 5 A2M H2' . 30184 1 47 . 1 1 5 5 A2M H3' H 1 4.05 0.01 . 1 . . . . A 5 A2M H3' . 30184 1 48 . 1 1 5 5 A2M H4' H 1 4.47 0.01 . 1 . . . . A 5 A2M H4' . 30184 1 49 . 1 1 5 5 A2M H8 H 1 7.34 0.01 . 1 . . . . A 5 A2M H8 . 30184 1 50 . 1 1 5 5 A2M H61 H 1 9.15 0.01 . 1 . . . . A 5 A2M H61 . 30184 1 51 . 1 1 5 5 A2M H62 H 1 8.07 0.01 . 1 . . . . A 5 A2M H62 . 30184 1 52 . 1 1 5 5 A2M HM'1 H 1 3.83 0.01 . 1 . . . . A 5 A2M HM'1 . 30184 1 53 . 1 1 5 5 A2M HM'2 H 1 3.83 0.01 . 1 . . . . A 5 A2M HM'2 . 30184 1 54 . 1 1 5 5 A2M HM'3 H 1 3.83 0.01 . 1 . . . . A 5 A2M HM'3 . 30184 1 55 . 1 1 6 6 DA H1' H 1 6.22 0.01 . 1 . . . . A 6 DA H1' . 30184 1 56 . 1 1 6 6 DA H2 H 1 8.43 0.01 . 1 . . . . A 6 DA H2 . 30184 1 57 . 1 1 6 6 DA H2' H 1 2.75 0.01 . 1 . . . . A 6 DA H2' . 30184 1 58 . 1 1 6 6 DA H2'' H 1 2.80 0.01 . 1 . . . . A 6 DA H2'' . 30184 1 59 . 1 1 6 6 DA H3' H 1 4.09 0.01 . 1 . . . . A 6 DA H3' . 30184 1 60 . 1 1 6 6 DA H4' H 1 4.28 0.01 . 1 . . . . A 6 DA H4' . 30184 1 61 . 1 1 6 6 DA H8 H 1 7.27 0.01 . 1 . . . . A 6 DA H8 . 30184 1 62 . 1 1 6 6 DA H61 H 1 9.30 0.01 . 1 . . . . A 6 DA H61 . 30184 1 63 . 1 1 6 6 DA H62 H 1 8.32 0.01 . 1 . . . . A 6 DA H62 . 30184 1 64 . 1 1 7 7 A2M H1' H 1 6.20 0.01 . 1 . . . . A 7 A2M H1' . 30184 1 65 . 1 1 7 7 A2M H2 H 1 8.28 0.01 . 1 . . . . A 7 A2M H2 . 30184 1 66 . 1 1 7 7 A2M H2' H 1 4.29 0.01 . 1 . . . . A 7 A2M H2' . 30184 1 67 . 1 1 7 7 A2M H3' H 1 4.23 0.01 . 1 . . . . A 7 A2M H3' . 30184 1 68 . 1 1 7 7 A2M H4' H 1 4.48 0.01 . 1 . . . . A 7 A2M H4' . 30184 1 69 . 1 1 7 7 A2M H8 H 1 7.30 0.01 . 1 . . . . A 7 A2M H8 . 30184 1 70 . 1 1 7 7 A2M H61 H 1 9.25 0.01 . 1 . . . . A 7 A2M H61 . 30184 1 71 . 1 1 7 7 A2M H62 H 1 8.29 0.01 . 1 . . . . A 7 A2M H62 . 30184 1 72 . 1 1 7 7 A2M HM'1 H 1 3.90 0.01 . 1 . . . . A 7 A2M HM'1 . 30184 1 73 . 1 1 7 7 A2M HM'2 H 1 3.90 0.01 . 1 . . . . A 7 A2M HM'2 . 30184 1 74 . 1 1 7 7 A2M HM'3 H 1 3.90 0.01 . 1 . . . . A 7 A2M HM'3 . 30184 1 75 . 1 1 8 8 A2M H1' H 1 6.30 0.01 . 1 . . . . A 8 A2M H1' . 30184 1 76 . 1 1 8 8 A2M H2 H 1 8.26 0.01 . 1 . . . . A 8 A2M H2 . 30184 1 77 . 1 1 8 8 A2M H2' H 1 4.27 0.01 . 1 . . . . A 8 A2M H2' . 30184 1 78 . 1 1 8 8 A2M H3' H 1 4.35 0.01 . 1 . . . . A 8 A2M H3' . 30184 1 79 . 1 1 8 8 A2M H4' H 1 4.61 0.01 . 1 . . . . A 8 A2M H4' . 30184 1 80 . 1 1 8 8 A2M H8 H 1 7.49 0.01 . 1 . . . . A 8 A2M H8 . 30184 1 81 . 1 1 8 8 A2M H61 H 1 9.31 0.01 . 1 . . . . A 8 A2M H61 . 30184 1 82 . 1 1 8 8 A2M H62 H 1 8.43 0.01 . 1 . . . . A 8 A2M H62 . 30184 1 83 . 1 1 8 8 A2M HM'1 H 1 3.87 0.01 . 1 . . . . A 8 A2M HM'1 . 30184 1 84 . 1 1 8 8 A2M HM'2 H 1 3.87 0.01 . 1 . . . . A 8 A2M HM'2 . 30184 1 85 . 1 1 8 8 A2M HM'3 H 1 3.87 0.01 . 1 . . . . A 8 A2M HM'3 . 30184 1 86 . 1 1 9 9 A2M H1' H 1 6.22 0.01 . 1 . . . . A 9 A2M H1' . 30184 1 87 . 1 1 9 9 A2M H2 H 1 8.41 0.01 . 1 . . . . A 9 A2M H2 . 30184 1 88 . 1 1 9 9 A2M H2' H 1 3.72 0.01 . 1 . . . . A 9 A2M H2' . 30184 1 89 . 1 1 9 9 A2M H3' H 1 4.02 0.01 . 1 . . . . A 9 A2M H3' . 30184 1 90 . 1 1 9 9 A2M H4' H 1 4.27 0.01 . 1 . . . . A 9 A2M H4' . 30184 1 91 . 1 1 9 9 A2M H8 H 1 7.66 0.01 . 1 . . . . A 9 A2M H8 . 30184 1 92 . 1 1 9 9 A2M H61 H 1 9.32 0.01 . 1 . . . . A 9 A2M H61 . 30184 1 93 . 1 1 9 9 A2M H62 H 1 8.02 0.01 . 1 . . . . A 9 A2M H62 . 30184 1 94 . 1 1 9 9 A2M HM'1 H 1 3.63 0.01 . 1 . . . . A 9 A2M HM'1 . 30184 1 95 . 1 1 9 9 A2M HM'2 H 1 3.63 0.01 . 1 . . . . A 9 A2M HM'2 . 30184 1 96 . 1 1 9 9 A2M HM'3 H 1 3.63 0.01 . 1 . . . . A 9 A2M HM'3 . 30184 1 stop_ save_