data_19018 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19018 _Entry.Title ; NMR structure of E. coli ribosomela decoding site with apramycin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-02-10 _Entry.Accession_date 2013-02-10 _Entry.Last_release_date 2013-03-11 _Entry.Original_release_date 2013-03-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 Joseph Puglisi . D. . . 19018 2 Albert Tsai . . . . 19018 3 'R. Andrew' Marshall . . . . 19018 4 Elisabetta Viani . . . . 19018 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' . 19018 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RNA . 19018 aminoglycoside . 19018 antibiotic . 19018 apramycin . 19018 'decoding site' . 19018 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19018 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 151 19018 '15N chemical shifts' 8 19018 '1H chemical shifts' 214 19018 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 . . 2020-12-14 2013-02-10 update BMRB 'update assignments' 19018 1 . . 2013-03-13 2013-02-10 original author 'original release' 19018 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M4Q 'BMRB Entry Tracking System' 19018 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19018 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 23416053 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The impact of aminoglycosides on the dynamics of translation elongation. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Rep.' _Citation.Journal_name_full 'Cell reports' _Citation.Journal_volume 3 _Citation.Journal_issue 2 _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 497 _Citation.Page_last 508 _Citation.Year 2013 _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 Albert Tsai . . . . 19018 1 2 Sotaro Uemura . . . . 19018 1 3 Magnus Johansson . . . . 19018 1 4 'Elisabetta Viani' Puglisi . . . . 19018 1 5 'R. Andrew' Marshall . . . . 19018 1 6 'Colin Echeverria' Aitken . . . . 19018 1 7 Jonas Korlach . . . . 19018 1 8 Mans Ehrenberg . . . . 19018 1 9 Joseph Puglisi . D. . . 19018 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19018 _Assembly.ID 1 _Assembly.Name 'E. coli ribosomela decoding site with apramycin' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 RNA 1 $RNA A . yes native no no . . . 19018 1 2 APRAMYCIN_1 2 $entity_AM2 B . no native no no . . . 19018 1 3 APRAMYCIN_2 2 $entity_AM2 C . no native no no . . . 19018 1 4 APRAMYCIN_3 2 $entity_AM2 D . no native no no . . . 19018 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA _Entity.Sf_category entity _Entity.Sf_framecode RNA _Entity.Entry_ID 19018 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCGUCACACCUUCGGGUGA AGUCGCC ; _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 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment 'E. coli ribosomal decoding site' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 132.116 _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 G . 19018 1 2 2 G . 19018 1 3 3 C . 19018 1 4 4 G . 19018 1 5 5 U . 19018 1 6 6 C . 19018 1 7 7 A . 19018 1 8 8 C . 19018 1 9 9 A . 19018 1 10 10 C . 19018 1 11 11 C . 19018 1 12 12 U . 19018 1 13 13 U . 19018 1 14 14 C . 19018 1 15 15 G . 19018 1 16 16 G . 19018 1 17 17 G . 19018 1 18 18 U . 19018 1 19 19 G . 19018 1 20 20 A . 19018 1 21 21 A . 19018 1 22 22 G . 19018 1 23 23 U . 19018 1 24 24 C . 19018 1 25 25 G . 19018 1 26 26 C . 19018 1 27 27 C . 19018 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 . G 1 1 19018 1 . G 2 2 19018 1 . C 3 3 19018 1 . G 4 4 19018 1 . U 5 5 19018 1 . C 6 6 19018 1 . A 7 7 19018 1 . C 8 8 19018 1 . A 9 9 19018 1 . C 10 10 19018 1 . C 11 11 19018 1 . U 12 12 19018 1 . U 13 13 19018 1 . C 14 14 19018 1 . G 15 15 19018 1 . G 16 16 19018 1 . G 17 17 19018 1 . U 18 18 19018 1 . G 19 19 19018 1 . A 20 20 19018 1 . A 21 21 19018 1 . G 22 22 19018 1 . U 23 23 19018 1 . C 24 24 19018 1 . G 25 25 19018 1 . C 26 26 19018 1 . C 27 27 19018 1 stop_ save_ save_entity_AM2 _Entity.Sf_category entity _Entity.Sf_framecode entity_AM2 _Entity.Entry_ID 19018 _Entity.ID 2 _Entity.BMRB_code AM2 _Entity.Name APRAMYCIN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID AM2 _Entity.Nonpolymer_comp_label $chem_comp_AM2 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 539.577 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID APRAMYCIN BMRB 19018 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID APRAMYCIN BMRB 19018 2 AM2 'Three letter code' 19018 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 AM2 $chem_comp_AM2 19018 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 AM2 CA1 19018 2 2 1 AM2 CA2 19018 2 3 1 AM2 CA3 19018 2 4 1 AM2 CA4 19018 2 5 1 AM2 CA5 19018 2 6 1 AM2 CA6 19018 2 7 1 AM2 CA7 19018 2 8 1 AM2 CA8 19018 2 9 1 AM2 CA9 19018 2 10 1 AM2 CB1 19018 2 11 1 AM2 CB2 19018 2 12 1 AM2 CB3 19018 2 13 1 AM2 CB4 19018 2 14 1 AM2 CB5 19018 2 15 1 AM2 CB6 19018 2 16 1 AM2 CC1 19018 2 17 1 AM2 CC2 19018 2 18 1 AM2 CC3 19018 2 19 1 AM2 CC4 19018 2 20 1 AM2 CC5 19018 2 21 1 AM2 CC6 19018 2 22 1 AM2 H1 19018 2 23 1 AM2 H2 19018 2 24 1 AM2 H3 19018 2 25 1 AM2 H4 19018 2 26 1 AM2 H5 19018 2 27 1 AM2 H6 19018 2 28 1 AM2 HA1 19018 2 29 1 AM2 HA2 19018 2 30 1 AM2 HA21 19018 2 31 1 AM2 HA22 19018 2 32 1 AM2 HA31 19018 2 33 1 AM2 HA32 19018 2 34 1 AM2 HA4 19018 2 35 1 AM2 HA5 19018 2 36 1 AM2 HA6 19018 2 37 1 AM2 HA7 19018 2 38 1 AM2 HA8 19018 2 39 1 AM2 HA91 19018 2 40 1 AM2 HA92 19018 2 41 1 AM2 HA93 19018 2 42 1 AM2 HB1 19018 2 43 1 AM2 HB2 19018 2 44 1 AM2 HB3 19018 2 45 1 AM2 HB4 19018 2 46 1 AM2 HB41 19018 2 47 1 AM2 HB42 19018 2 48 1 AM2 HB5 19018 2 49 1 AM2 HB6 19018 2 50 1 AM2 HB61 19018 2 51 1 AM2 HB62 19018 2 52 1 AM2 HC1 19018 2 53 1 AM2 HC2 19018 2 54 1 AM2 HC3 19018 2 55 1 AM2 HC4 19018 2 56 1 AM2 HC41 19018 2 57 1 AM2 HC42 19018 2 58 1 AM2 HC51 19018 2 59 1 AM2 HC52 19018 2 60 1 AM2 HC6 19018 2 61 1 AM2 HC61 19018 2 62 1 AM2 HC62 19018 2 63 1 AM2 NA2 19018 2 64 1 AM2 NA7 19018 2 65 1 AM2 NB4 19018 2 66 1 AM2 NC4 19018 2 67 1 AM2 NC6 19018 2 68 1 AM2 OA1 19018 2 69 1 AM2 OA4 19018 2 70 1 AM2 OA5 19018 2 71 1 AM2 OA6 19018 2 72 1 AM2 OA8 19018 2 73 1 AM2 OB1 19018 2 74 1 AM2 OB2 19018 2 75 1 AM2 OB3 19018 2 76 1 AM2 OB6 19018 2 77 1 AM2 OC2 19018 2 78 1 AM2 OC3 19018 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 19018 _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 $RNA . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 19018 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 19018 _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 $RNA . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . 19018 1 2 2 $entity_AM2 . 'obtained from a vendor' . . . . . . . . . . . . . . . . 19018 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AM2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AM2 _Chem_comp.Entry_ID 19018 _Chem_comp.ID AM2 _Chem_comp.Provenance PDB _Chem_comp.Name APRAMYCIN _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code AM2 _Chem_comp.PDB_code AM2 _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 . _Chem_comp.Three_letter_code AM2 _Chem_comp.Number_atoms_all 78 _Chem_comp.Number_atoms_nh 37 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/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 . _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 ; NEBRAMYCIN II, 4-O-(3ALPHA-AMINO-6ALPHA-((4-AMINO-4-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY)-2,3,4,5ABETA,6,7,8,8AALPHA-OCTAHYDRO-8BETA-HYDROXY-7BETA-(METHYLAMINO)PYRANO(3,2-B)PYRAN-2ALPHA-YL)-2-DEOXY-D-STREPTAMINE ; _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H41 N5 O11' _Chem_comp.Formula_weight 539.577 _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 1YRJ _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 CNC1C(C2C(CC(C(O2)OC3C(CC(C(C3O)O)N)N)N)OC1OC4C(C(C(C(O4)CO)N)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 19018 AM2 ; CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O ; SMILES_CANONICAL CACTVS 3.341 19018 AM2 ; CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19018 AM2 CN[CH]1[CH](O)[CH]2O[CH](O[CH]3[CH](N)C[CH](N)[CH](O)[CH]3O)[CH](N)C[CH]2O[CH]1O[CH]4O[CH](CO)[CH](N)[CH](O)[CH]4O SMILES CACTVS 3.341 19018 AM2 ; InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1 ; InChI InChI 1.03 19018 AM2 O3C(OC1OC(CO)C(N)C(O)C1O)C(NC)C(O)C4OC(OC2C(N)CC(N)C(O)C2O)C(N)CC34 SMILES ACDLabs 10.04 19018 AM2 XZNUGFQTQHRASN-XQENGBIVSA-N InChIKey InChI 1.03 19018 AM2 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 ; (2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexyl]oxy-4-hydroxy-3-methylamino-2,3,4,4a,6,7,8,8a-octahydropyrano[2,3-e]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19018 AM2 ; (2R,3R,4S,5S,6S)-5-amino-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 10.04 19018 AM2 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 CA1 CA1 CA1 CA1 . C . . S 0 . . . 1 no no . . . . 28.355 . -2.367 . 35.495 . 2.810 -1.613 0.449 1 . 19018 AM2 CA2 CA2 CA2 CA2 . C . . R 0 . . . 1 no no . . . . 28.660 . -0.854 . 35.684 . 2.051 -2.834 -0.075 2 . 19018 AM2 CA3 CA3 CA3 CA3 . C . . N 0 . . . 1 no no . . . . 27.367 . -0.022 . 35.845 . 0.843 -2.356 -0.888 3 . 19018 AM2 CA4 CA4 CA4 CA4 . C . . S 0 . . . 1 no no . . . . 26.446 . -0.300 . 34.644 . 0.013 -1.391 -0.033 4 . 19018 AM2 CA5 CA5 CA5 CA5 . C . . R 0 . . . 1 no no . . . . 26.119 . -1.843 . 34.568 . 0.927 -0.286 0.505 5 . 19018 AM2 CA6 CA6 CA6 CA6 . C . . R 0 . . . 1 no no . . . . 25.153 . -2.192 . 33.396 . 0.098 0.675 1.367 6 . 19018 AM2 CA7 CA7 CA7 CA7 . C . . S 0 . . . 1 no no . . . . 23.880 . -1.287 . 33.454 . -1.109 1.153 0.553 7 . 19018 AM2 CA8 CA8 CA8 CA8 . C . . R 0 . . . 1 no no . . . . 24.292 . 0.253 . 33.588 . -1.869 -0.066 0.026 8 . 19018 AM2 CA9 CA9 CA9 CA9 . C . . N 0 . . . 1 no no . . . . 22.292 . -2.931 . 32.267 . -2.748 2.846 0.521 9 . 19018 AM2 OA4 OA4 OA4 OA4 . O . . N 0 . . . 1 no no . . . . 27.381 . -2.611 . 34.446 . 1.962 -0.853 1.307 10 . 19018 AM2 OA5 OA5 OA5 OA5 . O . . N 0 . . . 1 no no . . . . 25.209 . 0.478 . 34.742 . -1.020 -0.827 -0.840 11 . 19018 AM2 NA2 NA2 NA2 NA2 . N . . N 0 . . . 1 no no . . . . 29.598 . -0.610 . 36.832 . 2.937 -3.636 -0.929 12 . 19018 AM2 NA7 NA7 NA7 NA7 . N . . N 0 . . . 1 no no . . . . 22.978 . -1.598 . 32.279 . -1.994 1.953 1.410 13 . 19018 AM2 OA6 OA6 OA6 OA6 . O . . N 0 . . . 1 no no . . . . 25.840 . -2.104 . 32.164 . -0.354 -0.001 2.542 14 . 19018 AM2 OA8 OA8 OA8 OA8 . O . . N 0 . . . 1 no no . . . . 23.157 . 1.120 . 33.779 . -3.021 0.368 -0.699 15 . 19018 AM2 OA1 OA1 OA1 OA1 . O . . N 0 . . . 1 no no . . . . 27.893 . -3.006 . 36.679 . 3.223 -0.802 -0.652 16 . 19018 AM2 CB1 CB1 CB1 CB1 . C . . R 0 . . . 1 no no . . . . 23.417 . 2.497 . 33.376 . -3.812 -0.795 -0.955 17 . 19018 AM2 CB2 CB2 CB2 CB2 . C . . R 0 . . . 1 no no . . . . 22.260 . 3.503 . 33.698 . -4.928 -0.444 -1.941 18 . 19018 AM2 CB3 CB3 CB3 CB3 . C . . S 0 . . . 1 no no . . . . 21.012 . 3.245 . 32.793 . -5.789 0.675 -1.347 19 . 19018 AM2 CB4 CB4 CB4 CB4 . C . . S 0 . . . 1 no no . . . . 21.457 . 3.371 . 31.303 . -6.261 0.242 0.046 20 . 19018 AM2 CB5 CB5 CB5 CB5 . C . . S 0 . . . 1 no no . . . . 22.598 . 2.314 . 30.990 . -5.045 -0.160 0.883 21 . 19018 AM2 CB6 CB6 CB6 CB6 . C . . N 0 . . . 1 no no . . . . 23.166 . 2.369 . 29.549 . -5.505 -0.563 2.285 22 . 19018 AM2 OB1 OB1 OB1 OB1 . O . . N 0 . . . 1 no no . . . . 23.727 . 2.525 . 31.907 . -4.378 -1.261 0.268 23 . 19018 AM2 NB4 NB4 NB4 NB4 . N . . N 0 . . . 1 no no . . . . 20.281 . 3.163 . 30.428 . -6.961 1.357 0.698 24 . 19018 AM2 OB2 OB2 OB2 OB2 . O . . N 0 . . . 1 no no . . . . 21.951 . 3.424 . 35.094 . -4.356 -0.004 -3.174 25 . 19018 AM2 OB3 OB3 OB3 OB3 . O . . N 0 . . . 1 no no . . . . 19.987 . 4.207 . 33.095 . -6.921 0.911 -2.186 26 . 19018 AM2 OB6 OB6 OB6 OB6 . O . . N 0 . . . 1 no no . . . . 22.476 . 1.509 . 28.623 . -4.363 -0.820 3.106 27 . 19018 AM2 CC1 CC1 CC1 CC1 . C . . R 0 . . . 1 no no . . . . 28.119 . -4.459 . 36.825 . 4.205 0.107 -0.151 28 . 19018 AM2 CC2 CC2 CC2 CC2 . C . . R 0 . . . 1 no no . . . . 29.571 . -4.647 . 37.341 . 5.598 -0.502 -0.323 29 . 19018 AM2 CC3 CC3 CC3 CC3 . C . . S 0 . . . 1 no no . . . . 29.872 . -6.158 . 37.525 . 6.650 0.471 0.214 30 . 19018 AM2 CC4 CC4 CC4 CC4 . C . . R 0 . . . 1 no no . . . . 28.877 . -6.776 . 38.540 . 6.569 1.788 -0.561 31 . 19018 AM2 CC5 CC5 CC5 CC5 . C . . N 0 . . . 1 no no . . . . 27.406 . -6.619 . 38.019 . 5.176 2.397 -0.390 32 . 19018 AM2 CC6 CC6 CC6 CC6 . C . . S 0 . . . 1 no no . . . . 27.110 . -5.106 . 37.834 . 4.125 1.424 -0.927 33 . 19018 AM2 NC4 NC4 NC4 NC4 . N . . N 0 . . . 1 no no . . . . 29.169 . -8.202 . 38.725 . 7.579 2.722 -0.046 34 . 19018 AM2 NC6 NC6 NC6 NC6 . N . . N 0 . . . 1 no no . . . . 25.736 . -4.970 . 37.350 . 2.787 2.008 -0.762 35 . 19018 AM2 OC2 OC2 OC2 OC2 . O . . N 0 . . . 1 no no . . . . 30.477 . -4.071 . 36.391 . 5.673 -1.731 0.401 36 . 19018 AM2 OC3 OC3 OC3 OC3 . O . . N 0 . . . 1 no no . . . . 31.204 . -6.282 . 37.997 . 7.951 -0.097 0.054 37 . 19018 AM2 HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 29.339 . -2.805 . 35.209 . 3.688 -1.943 1.006 38 . 19018 AM2 HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . 29.169 . -0.514 . 34.752 . 1.709 -3.439 0.765 39 . 19018 AM2 HA31 HA31 HA31 1HA3 . H . . N 0 . . . 0 no no . . . . 26.861 . -0.205 . 36.821 . 1.188 -1.839 -1.784 40 . 19018 AM2 HA32 HA32 HA32 2HA3 . H . . N 0 . . . 0 no no . . . . 27.574 . 1.065 . 35.980 . 0.231 -3.213 -1.171 41 . 19018 AM2 HA4 HA4 HA4 HA4 . H . . N 0 . . . 1 no no . . . . 26.974 . 0.009 . 33.712 . -0.431 -1.933 0.802 42 . 19018 AM2 HA5 HA5 HA5 HA5 . H . . N 0 . . . 1 no no . . . . 25.593 . -2.124 . 35.510 . 1.368 0.260 -0.329 43 . 19018 AM2 HA6 HA6 HA6 HA6 . H . . N 0 . . . 1 no no . . . . 24.798 . -3.244 . 33.496 . 0.710 1.531 1.650 44 . 19018 AM2 HA7 HA7 HA7 HA7 . H . . N 0 . . . 1 no no . . . . 23.283 . -1.510 . 34.368 . -0.767 1.760 -0.285 45 . 19018 AM2 HA8 HA8 HA8 HA8 . H . . N 0 . . . 1 no no . . . . 24.795 . 0.499 . 32.624 . -2.182 -0.688 0.865 46 . 19018 AM2 HA91 HA91 HA91 1HA9 . H . . N 0 . . . 0 no no . . . . 21.627 . -3.160 . 31.401 . -2.055 3.486 -0.024 47 . 19018 AM2 HA92 HA92 HA92 2HA9 . H . . N 0 . . . 0 no no . . . . 23.053 . -3.738 . 32.371 . -3.327 2.252 -0.187 48 . 19018 AM2 HA93 HA93 HA93 3HA9 . H . . N 0 . . . 0 no no . . . . 21.719 . -3.059 . 33.215 . -3.423 3.464 1.113 49 . 19018 AM2 HA21 HA21 HA21 1HA2 . H . . N 0 . . . 0 no no . . . . 29.798 . 0.382 . 36.956 . 3.716 -3.918 -0.354 50 . 19018 AM2 HA22 HA22 HA22 2HA2 . H . . N 0 . . . 0 no no . . . . 30.456 . -1.151 . 36.730 . 2.430 -4.476 -1.165 51 . 19018 AM2 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 23.501 . -1.480 . 31.411 . -1.399 2.540 1.974 52 . 19018 AM2 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 25.251 . -2.316 . 31.449 . -0.877 0.637 3.047 53 . 19018 AM2 HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 24.285 . 2.843 . 33.983 . -3.181 -1.574 -1.383 54 . 19018 AM2 HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 22.592 . 4.542 . 33.468 . -5.547 -1.324 -2.120 55 . 19018 AM2 HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 20.599 . 2.225 . 32.977 . -5.197 1.587 -1.265 56 . 19018 AM2 HB4 HB4 HB4 HB4 . H . . N 0 . . . 1 no no . . . . 21.870 . 4.388 . 31.111 . -6.937 -0.609 -0.047 57 . 19018 AM2 HB5 HB5 HB5 HB5 . H . . N 0 . . . 1 no no . . . . 22.109 . 1.319 . 31.117 . -4.360 0.684 0.955 58 . 19018 AM2 HB61 HB61 HB61 1HB6 . H . . N 0 . . . 0 no no . . . . 23.184 . 3.418 . 29.172 . -6.091 0.246 2.722 59 . 19018 AM2 HB62 HB62 HB62 2HB6 . H . . N 0 . . . 0 no no . . . . 24.259 . 2.151 . 29.548 . -6.117 -1.463 2.223 60 . 19018 AM2 HB41 HB41 HB41 1HB4 . H . . N 0 . . . 0 no no . . . . 20.571 . 3.245 . 29.453 . -7.750 1.585 0.114 61 . 19018 AM2 HB42 HB42 HB42 2HB4 . H . . N 0 . . . 0 no no . . . . 19.510 . 3.791 . 30.657 . -7.335 0.997 1.564 62 . 19018 AM2 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 21.249 . 4.034 . 35.289 . -3.824 -0.736 -3.513 63 . 19018 AM2 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 19.228 . 4.050 . 32.544 . -6.578 1.181 -3.049 64 . 19018 AM2 HB6 HB6 HB6 HB6 . H . . N 0 . . . 1 no no . . . . 22.824 . 1.542 . 27.739 . -4.697 -1.070 3.978 65 . 19018 AM2 HC1 HC1 HC1 HC1 . H . . N 0 . . . 1 no no . . . . 27.964 . -4.962 . 35.842 . 4.019 0.296 0.906 66 . 19018 AM2 HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . 29.693 . -4.140 . 38.326 . 5.784 -0.691 -1.380 67 . 19018 AM2 HC3 HC3 HC3 HC3 . H . . N 0 . . . 1 no no . . . . 29.757 . -6.700 . 36.557 . 6.464 0.661 1.271 68 . 19018 AM2 HC4 HC4 HC4 HC4 . H . . N 0 . . . 1 no no . . . . 28.986 . -6.241 . 39.512 . 6.755 1.599 -1.619 69 . 19018 AM2 HC51 HC51 HC51 1HC5 . H . . N 0 . . . 0 no no . . . . 27.214 . -7.209 . 37.092 . 5.119 3.335 -0.942 70 . 19018 AM2 HC52 HC52 HC52 2HC5 . H . . N 0 . . . 0 no no . . . . 26.661 . -7.123 . 38.678 . 4.990 2.586 0.667 71 . 19018 AM2 HC6 HC6 HC6 HC6 . H . . N 0 . . . 1 no no . . . . 27.228 . -4.573 . 38.806 . 4.311 1.234 -1.984 72 . 19018 AM2 HC41 HC41 HC41 1HC4 . H . . N 0 . . . 0 no no . . . . 28.514 . -8.608 . 39.393 . 7.490 3.571 -0.584 73 . 19018 AM2 HC42 HC42 HC42 2HC4 . H . . N 0 . . . 0 no no . . . . 30.139 . -8.361 . 38.995 . 7.309 2.948 0.900 74 . 19018 AM2 HC61 HC61 HC61 1HC6 . H . . N 0 . . . 0 no no . . . . 25.079 . -5.391 . 38.006 . 2.818 2.925 -1.182 75 . 19018 AM2 HC62 HC62 HC62 2HC6 . H . . N 0 . . . 0 no no . . . . 25.626 . -5.350 . 36.409 . 2.157 1.453 -1.322 76 . 19018 AM2 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 31.365 . -4.186 . 36.706 . 6.565 -2.081 0.267 77 . 19018 AM2 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 31.388 . -7.207 . 38.109 . 7.959 -0.923 0.557 78 . 19018 AM2 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 CA1 CA2 no N 1 . 19018 AM2 2 . SING CA1 OA4 no N 2 . 19018 AM2 3 . SING CA1 OA1 no N 3 . 19018 AM2 4 . SING CA1 HA1 no N 4 . 19018 AM2 5 . SING CA2 CA3 no N 5 . 19018 AM2 6 . SING CA2 NA2 no N 6 . 19018 AM2 7 . SING CA2 HA2 no N 7 . 19018 AM2 8 . SING CA3 CA4 no N 8 . 19018 AM2 9 . SING CA3 HA31 no N 9 . 19018 AM2 10 . SING CA3 HA32 no N 10 . 19018 AM2 11 . SING CA4 CA5 no N 11 . 19018 AM2 12 . SING CA4 OA5 no N 12 . 19018 AM2 13 . SING CA4 HA4 no N 13 . 19018 AM2 14 . SING CA5 CA6 no N 14 . 19018 AM2 15 . SING CA5 OA4 no N 15 . 19018 AM2 16 . SING CA5 HA5 no N 16 . 19018 AM2 17 . SING CA6 CA7 no N 17 . 19018 AM2 18 . SING CA6 OA6 no N 18 . 19018 AM2 19 . SING CA6 HA6 no N 19 . 19018 AM2 20 . SING CA7 CA8 no N 20 . 19018 AM2 21 . SING CA7 NA7 no N 21 . 19018 AM2 22 . SING CA7 HA7 no N 22 . 19018 AM2 23 . SING CA8 OA5 no N 23 . 19018 AM2 24 . SING CA8 OA8 no N 24 . 19018 AM2 25 . SING CA8 HA8 no N 25 . 19018 AM2 26 . SING CA9 NA7 no N 26 . 19018 AM2 27 . SING CA9 HA91 no N 27 . 19018 AM2 28 . SING CA9 HA92 no N 28 . 19018 AM2 29 . SING CA9 HA93 no N 29 . 19018 AM2 30 . SING NA2 HA21 no N 30 . 19018 AM2 31 . SING NA2 HA22 no N 31 . 19018 AM2 32 . SING NA7 H2 no N 32 . 19018 AM2 33 . SING OA6 H1 no N 33 . 19018 AM2 34 . SING OA8 CB1 no N 34 . 19018 AM2 35 . SING OA1 CC1 no N 35 . 19018 AM2 36 . SING CB1 CB2 no N 36 . 19018 AM2 37 . SING CB1 OB1 no N 37 . 19018 AM2 38 . SING CB1 HB1 no N 38 . 19018 AM2 39 . SING CB2 CB3 no N 39 . 19018 AM2 40 . SING CB2 OB2 no N 40 . 19018 AM2 41 . SING CB2 HB2 no N 41 . 19018 AM2 42 . SING CB3 CB4 no N 42 . 19018 AM2 43 . SING CB3 OB3 no N 43 . 19018 AM2 44 . SING CB3 HB3 no N 44 . 19018 AM2 45 . SING CB4 CB5 no N 45 . 19018 AM2 46 . SING CB4 NB4 no N 46 . 19018 AM2 47 . SING CB4 HB4 no N 47 . 19018 AM2 48 . SING CB5 CB6 no N 48 . 19018 AM2 49 . SING CB5 OB1 no N 49 . 19018 AM2 50 . SING CB5 HB5 no N 50 . 19018 AM2 51 . SING CB6 OB6 no N 51 . 19018 AM2 52 . SING CB6 HB61 no N 52 . 19018 AM2 53 . SING CB6 HB62 no N 53 . 19018 AM2 54 . SING NB4 HB41 no N 54 . 19018 AM2 55 . SING NB4 HB42 no N 55 . 19018 AM2 56 . SING OB2 H5 no N 56 . 19018 AM2 57 . SING OB3 H6 no N 57 . 19018 AM2 58 . SING OB6 HB6 no N 58 . 19018 AM2 59 . SING CC1 CC2 no N 59 . 19018 AM2 60 . SING CC1 CC6 no N 60 . 19018 AM2 61 . SING CC1 HC1 no N 61 . 19018 AM2 62 . SING CC2 CC3 no N 62 . 19018 AM2 63 . SING CC2 OC2 no N 63 . 19018 AM2 64 . SING CC2 HC2 no N 64 . 19018 AM2 65 . SING CC3 CC4 no N 65 . 19018 AM2 66 . SING CC3 OC3 no N 66 . 19018 AM2 67 . SING CC3 HC3 no N 67 . 19018 AM2 68 . SING CC4 CC5 no N 68 . 19018 AM2 69 . SING CC4 NC4 no N 69 . 19018 AM2 70 . SING CC4 HC4 no N 70 . 19018 AM2 71 . SING CC5 CC6 no N 71 . 19018 AM2 72 . SING CC5 HC51 no N 72 . 19018 AM2 73 . SING CC5 HC52 no N 73 . 19018 AM2 74 . SING CC6 NC6 no N 74 . 19018 AM2 75 . SING CC6 HC6 no N 75 . 19018 AM2 76 . SING NC4 HC41 no N 76 . 19018 AM2 77 . SING NC4 HC42 no N 77 . 19018 AM2 78 . SING NC6 HC61 no N 78 . 19018 AM2 79 . SING NC6 HC62 no N 79 . 19018 AM2 80 . SING OC2 H3 no N 80 . 19018 AM2 81 . SING OC3 H4 no N 81 . 19018 AM2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19018 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1:1 complex of RNA-apramycin' _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 RNA '[U-100% 13C; U-100% 15N]' . . 1 $RNA . . . 0.5 1 mM . . . . 19018 1 2 APRAMYCIN 'natural abundance' . . 2 $entity_AM2 . . . 0.5 1 mM . . . . 19018 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19018 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19018 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19018 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'unlabeled complex' _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 RNA 'natural abundance' . . 1 $RNA . . . 0.5 1 mM . . . . 19018 2 2 APRAMYCIN 'natural abundance' . . 2 $entity_AM2 . . . 0.5 1 mM . . . . 19018 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19018 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19018 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 19018 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 19018 1 pH 6.5 . pH 19018 1 pressure 1 . atm 19018 1 temperature 298 . K 19018 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 19018 _Software.ID 1 _Software.Type . _Software.Name X-PLOR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 19018 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 19018 1 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 19018 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19018 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19018 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 19018 1 2 spectrometer_2 Varian INOVA . 800 . . . 19018 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 19018 _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 DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19018 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19018 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19018 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19018 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19018 1 6 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19018 1 7 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19018 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19018 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19018 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 19018 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 19018 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 19018 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 19018 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . 19018 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_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 19018 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err .02 _Assigned_chem_shift_list.Chem_shift_13C_err .1 _Assigned_chem_shift_list.Chem_shift_15N_err .1 _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 DQF-COSY' . . . 19018 1 2 '2D 1H-1H NOESY' . . . 19018 1 4 '2D 1H-15N HSQC' . . . 19018 1 7 '3D HCCH-COSY' . . . 19018 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H1 H 1 12.340 0.02 . . . . . . 1 1 G H1 . 19018 1 2 . 1 . 1 1 1 G H1' H 1 5.602 0.02 . . . . . . 1 1 G H1' . 19018 1 3 . 1 . 1 1 1 G H2' H 1 3.868 0.02 . . . . . . 1 1 G H2' . 19018 1 4 . 1 . 1 1 1 G H3' H 1 4.076 0.02 . . . . . . 1 1 G H3' . 19018 1 5 . 1 . 1 1 1 G H4' H 1 4.085 0.02 . . . . . . 1 1 G H4' . 19018 1 6 . 1 . 1 1 1 G H5' H 1 3.958 0.02 . . . . . . 1 1 G H5' . 19018 1 7 . 1 . 1 1 1 G H5'' H 1 4.322 0.02 . . . . . . 1 1 G H5'' . 19018 1 8 . 1 . 1 1 1 G H8 H 1 7.613 0.02 . . . . . . 1 1 G H8 . 19018 1 9 . 1 . 1 1 1 G C1' C 13 92.880 0.10 . . . . . . 1 1 G C1' . 19018 1 10 . 1 . 1 1 1 G C2' C 13 77.490 0.10 . . . . . . 1 1 G C2' . 19018 1 11 . 1 . 1 1 1 G C3' C 13 69.840 0.10 . . . . . . 1 1 G C3' . 19018 1 12 . 1 . 1 1 1 G C4' C 13 83.690 0.10 . . . . . . 1 1 G C4' . 19018 1 13 . 1 . 1 1 1 G C5' C 13 65.120 0.10 . . . . . . 1 1 G C5' . 19018 1 14 . 1 . 1 1 1 G C8 C 13 136.400 0.10 . . . . . . 1 1 G C8 . 19018 1 15 . 1 . 1 1 1 G N1 N 15 147.900 0.10 . . . . . . 1 1 G N1 . 19018 1 16 . 1 . 1 2 2 G H1 H 1 13.380 0.02 . . . . . . 1 2 G H1 . 19018 1 17 . 1 . 1 2 2 G H1' H 1 5.882 0.02 . . . . . . 1 2 G H1' . 19018 1 18 . 1 . 1 2 2 G H2' H 1 4.417 0.02 . . . . . . 1 2 G H2' . 19018 1 19 . 1 . 1 2 2 G H3' H 1 4.595 0.02 . . . . . . 1 2 G H3' . 19018 1 20 . 1 . 1 2 2 G H4' H 1 4.483 0.02 . . . . . . 1 2 G H4' . 19018 1 21 . 1 . 1 2 2 G H5' H 1 4.373 0.02 . . . . . . 1 2 G H5' . 19018 1 22 . 1 . 1 2 2 G H5'' H 1 4.151 0.02 . . . . . . 1 2 G H5'' . 19018 1 23 . 1 . 1 2 2 G H8 H 1 7.644 0.02 . . . . . . 1 2 G H8 . 19018 1 24 . 1 . 1 2 2 G C1' C 13 92.950 0.10 . . . . . . 1 2 G C1' . 19018 1 25 . 1 . 1 2 2 G C2' C 13 75.440 0.10 . . . . . . 1 2 G C2' . 19018 1 26 . 1 . 1 2 2 G C3' C 13 72.490 0.10 . . . . . . 1 2 G C3' . 19018 1 27 . 1 . 1 2 2 G C4' C 13 82.170 0.10 . . . . . . 1 2 G C4' . 19018 1 28 . 1 . 1 2 2 G C5' C 13 66.620 0.10 . . . . . . 1 2 G C5' . 19018 1 29 . 1 . 1 2 2 G C8 C 13 136.700 0.10 . . . . . . 1 2 G C8 . 19018 1 30 . 1 . 1 2 2 G N1 N 15 148.600 0.10 . . . . . . 1 2 G N1 . 19018 1 31 . 1 . 1 3 3 C H1' H 1 5.894 0.02 . . . . . . 1 3 C H1' . 19018 1 32 . 1 . 1 3 3 C H2' H 1 4.673 0.02 . . . . . . 1 3 C H2' . 19018 1 33 . 1 . 1 3 3 C H3' H 1 4.443 0.02 . . . . . . 1 3 C H3' . 19018 1 34 . 1 . 1 3 3 C H4' H 1 4.374 0.02 . . . . . . 1 3 C H4' . 19018 1 35 . 1 . 1 3 3 C H5 H 1 5.145 0.02 . . . . . . 1 3 C H5 . 19018 1 36 . 1 . 1 3 3 C H6 H 1 7.626 0.02 . . . . . . 1 3 C H6 . 19018 1 37 . 1 . 1 3 3 C H41 H 1 8.567 0.02 . . . . . . 1 3 C H41 . 19018 1 38 . 1 . 1 3 3 C H42 H 1 6.629 0.02 . . . . . . 1 3 C H42 . 19018 1 39 . 1 . 1 3 3 C C1' C 13 93.800 0.10 . . . . . . 1 3 C C1' . 19018 1 40 . 1 . 1 3 3 C C2' C 13 75.550 0.10 . . . . . . 1 3 C C2' . 19018 1 41 . 1 . 1 3 3 C C3' C 13 72.280 0.10 . . . . . . 1 3 C C3' . 19018 1 42 . 1 . 1 3 3 C C4' C 13 82.030 0.10 . . . . . . 1 3 C C4' . 19018 1 43 . 1 . 1 3 3 C C5 C 13 97.110 0.10 . . . . . . 1 3 C C5 . 19018 1 44 . 1 . 1 3 3 C C6 C 13 140.500 0.10 . . . . . . 1 3 C C6 . 19018 1 45 . 1 . 1 3 3 C N4 N 15 98.860 0.10 . . . . . . 1 3 C N4 . 19018 1 46 . 1 . 1 4 4 G H1 H 1 13.230 0.02 . . . . . . 1 4 G H1 . 19018 1 47 . 1 . 1 4 4 G H1' H 1 5.501 0.02 . . . . . . 1 4 G H1' . 19018 1 48 . 1 . 1 4 4 G H2' H 1 4.591 0.02 . . . . . . 1 4 G H2' . 19018 1 49 . 1 . 1 4 4 G H3' H 1 4.156 0.02 . . . . . . 1 4 G H3' . 19018 1 50 . 1 . 1 4 4 G H4' H 1 4.464 0.02 . . . . . . 1 4 G H4' . 19018 1 51 . 1 . 1 4 4 G H5' H 1 4.371 0.02 . . . . . . 1 4 G H5' . 19018 1 52 . 1 . 1 4 4 G H5'' H 1 4.053 0.02 . . . . . . 1 4 G H5'' . 19018 1 53 . 1 . 1 4 4 G H8 H 1 7.353 0.02 . . . . . . 1 4 G H8 . 19018 1 54 . 1 . 1 4 4 G C1' C 13 93.450 0.10 . . . . . . 1 4 G C1' . 19018 1 55 . 1 . 1 4 4 G C2' C 13 75.380 0.10 . . . . . . 1 4 G C2' . 19018 1 56 . 1 . 1 4 4 G C3' C 13 73.510 0.10 . . . . . . 1 4 G C3' . 19018 1 57 . 1 . 1 4 4 G C4' C 13 82.160 0.10 . . . . . . 1 4 G C4' . 19018 1 58 . 1 . 1 4 4 G C5' C 13 66.850 0.10 . . . . . . 1 4 G C5' . 19018 1 59 . 1 . 1 4 4 G C8 C 13 135.900 0.10 . . . . . . 1 4 G C8 . 19018 1 60 . 1 . 1 4 4 G N1 N 15 148.100 0.10 . . . . . . 1 4 G N1 . 19018 1 61 . 1 . 1 5 5 U H1' H 1 5.668 0.02 . . . . . . 1 5 U H1' . 19018 1 62 . 1 . 1 5 5 U H2' H 1 3.865 0.02 . . . . . . 1 5 U H2' . 19018 1 63 . 1 . 1 5 5 U H3 H 1 10.740 0.02 . . . . . . 1 5 U H3 . 19018 1 64 . 1 . 1 5 5 U H3' H 1 4.418 0.02 . . . . . . 1 5 U H3' . 19018 1 65 . 1 . 1 5 5 U H4' H 1 4.317 0.02 . . . . . . 1 5 U H4' . 19018 1 66 . 1 . 1 5 5 U H5 H 1 5.641 0.02 . . . . . . 1 5 U H5 . 19018 1 67 . 1 . 1 5 5 U H5' H 1 4.045 0.02 . . . . . . 1 5 U H5' . 19018 1 68 . 1 . 1 5 5 U H5'' H 1 4.462 0.02 . . . . . . 1 5 U H5'' . 19018 1 69 . 1 . 1 5 5 U H6 H 1 7.913 0.02 . . . . . . 1 5 U H6 . 19018 1 70 . 1 . 1 5 5 U C1' C 13 93.720 0.10 . . . . . . 1 5 U C1' . 19018 1 71 . 1 . 1 5 5 U C2' C 13 75.380 0.10 . . . . . . 1 5 U C2' . 19018 1 72 . 1 . 1 5 5 U C3' C 13 72.310 0.10 . . . . . . 1 5 U C3' . 19018 1 73 . 1 . 1 5 5 U C4' C 13 82.380 0.10 . . . . . . 1 5 U C4' . 19018 1 74 . 1 . 1 5 5 U C5' C 13 63.910 0.10 . . . . . . 1 5 U C5' . 19018 1 75 . 1 . 1 6 6 C H1' H 1 5.381 0.02 . . . . . . 1 6 C H1' . 19018 1 76 . 1 . 1 6 6 C H2' H 1 4.469 0.02 . . . . . . 1 6 C H2' . 19018 1 77 . 1 . 1 6 6 C H3' H 1 4.620 0.02 . . . . . . 1 6 C H3' . 19018 1 78 . 1 . 1 6 6 C H4' H 1 4.347 0.02 . . . . . . 1 6 C H4' . 19018 1 79 . 1 . 1 6 6 C H5 H 1 5.641 0.02 . . . . . . 1 6 C H5 . 19018 1 80 . 1 . 1 6 6 C H5' H 1 4.052 0.02 . . . . . . 1 6 C H5' . 19018 1 81 . 1 . 1 6 6 C H6 H 1 7.913 0.02 . . . . . . 1 6 C H6 . 19018 1 82 . 1 . 1 6 6 C H41 H 1 7.962 0.02 . . . . . . 1 6 C H41 . 19018 1 83 . 1 . 1 6 6 C H42 H 1 7.079 0.02 . . . . . . 1 6 C H42 . 19018 1 84 . 1 . 1 6 6 C C1' C 13 93.750 0.10 . . . . . . 1 6 C C1' . 19018 1 85 . 1 . 1 6 6 C C2' C 13 75.660 0.10 . . . . . . 1 6 C C2' . 19018 1 86 . 1 . 1 6 6 C C3' C 13 72.810 0.10 . . . . . . 1 6 C C3' . 19018 1 87 . 1 . 1 6 6 C C5 C 13 97.950 0.10 . . . . . . 1 6 C C5 . 19018 1 88 . 1 . 1 6 6 C C5' C 13 66.070 0.10 . . . . . . 1 6 C C5' . 19018 1 89 . 1 . 1 6 6 C C6 C 13 140.400 0.10 . . . . . . 1 6 C C6 . 19018 1 90 . 1 . 1 6 6 C N4 N 15 98.600 0.10 . . . . . . 1 6 C N4 . 19018 1 91 . 1 . 1 7 7 A H1' H 1 5.663 0.02 . . . . . . 1 7 A H1' . 19018 1 92 . 1 . 1 7 7 A H2' H 1 4.511 0.02 . . . . . . 1 7 A H2' . 19018 1 93 . 1 . 1 7 7 A H3' H 1 4.513 0.02 . . . . . . 1 7 A H3' . 19018 1 94 . 1 . 1 7 7 A H4' H 1 4.497 0.02 . . . . . . 1 7 A H4' . 19018 1 95 . 1 . 1 7 7 A H5' H 1 4.177 0.02 . . . . . . 1 7 A H5' . 19018 1 96 . 1 . 1 7 7 A H5'' H 1 4.484 0.02 . . . . . . 1 7 A H5'' . 19018 1 97 . 1 . 1 7 7 A H8 H 1 8.061 0.02 . . . . . . 1 7 A H8 . 19018 1 98 . 1 . 1 7 7 A C1' C 13 92.850 0.10 . . . . . . 1 7 A C1' . 19018 1 99 . 1 . 1 7 7 A C2' C 13 75.760 0.10 . . . . . . 1 7 A C2' . 19018 1 100 . 1 . 1 7 7 A C3' C 13 73.240 0.10 . . . . . . 1 7 A C3' . 19018 1 101 . 1 . 1 7 7 A C4' C 13 82.310 0.10 . . . . . . 1 7 A C4' . 19018 1 102 . 1 . 1 7 7 A C5' C 13 66.070 0.10 . . . . . . 1 7 A C5' . 19018 1 103 . 1 . 1 8 8 C H1' H 1 5.932 0.02 . . . . . . 1 8 C H1' . 19018 1 104 . 1 . 1 8 8 C H2' H 1 4.178 0.02 . . . . . . 1 8 C H2' . 19018 1 105 . 1 . 1 8 8 C H3' H 1 4.445 0.02 . . . . . . 1 8 C H3' . 19018 1 106 . 1 . 1 8 8 C H4' H 1 4.297 0.02 . . . . . . 1 8 C H4' . 19018 1 107 . 1 . 1 8 8 C H5 H 1 5.386 0.02 . . . . . . 1 8 C H5 . 19018 1 108 . 1 . 1 8 8 C H5' H 1 4.052 0.02 . . . . . . 1 8 C H5' . 19018 1 109 . 1 . 1 8 8 C H41 H 1 8.392 0.02 . . . . . . 1 8 C H41 . 19018 1 110 . 1 . 1 8 8 C H42 H 1 6.958 0.02 . . . . . . 1 8 C H42 . 19018 1 111 . 1 . 1 8 8 C C1' C 13 93.710 0.10 . . . . . . 1 8 C C1' . 19018 1 112 . 1 . 1 8 8 C C2' C 13 74.990 0.10 . . . . . . 1 8 C C2' . 19018 1 113 . 1 . 1 8 8 C C3' C 13 72.170 0.10 . . . . . . 1 8 C C3' . 19018 1 114 . 1 . 1 8 8 C C4' C 13 82.060 0.10 . . . . . . 1 8 C C4' . 19018 1 115 . 1 . 1 8 8 C C5 C 13 97.950 0.10 . . . . . . 1 8 C C5 . 19018 1 116 . 1 . 1 8 8 C C6 C 13 140.400 0.10 . . . . . . 1 8 C C6 . 19018 1 117 . 1 . 1 8 8 C N4 N 15 96.600 0.10 . . . . . . 1 8 C N4 . 19018 1 118 . 1 . 1 9 9 A H1' H 1 5.072 0.02 . . . . . . 1 9 A H1' . 19018 1 119 . 1 . 1 9 9 A H2 H 1 7.423 0.02 . . . . . . 1 9 A H2 . 19018 1 120 . 1 . 1 9 9 A H2' H 1 4.383 0.02 . . . . . . 1 9 A H2' . 19018 1 121 . 1 . 1 9 9 A H3' H 1 4.663 0.02 . . . . . . 1 9 A H3' . 19018 1 122 . 1 . 1 9 9 A H4' H 1 4.386 0.02 . . . . . . 1 9 A H4' . 19018 1 123 . 1 . 1 9 9 A H5' H 1 4.078 0.02 . . . . . . 1 9 A H5' . 19018 1 124 . 1 . 1 9 9 A H5'' H 1 4.487 0.02 . . . . . . 1 9 A H5'' . 19018 1 125 . 1 . 1 9 9 A H8 H 1 8.061 0.02 . . . . . . 1 9 A H8 . 19018 1 126 . 1 . 1 9 9 A C1' C 13 92.720 0.10 . . . . . . 1 9 A C1' . 19018 1 127 . 1 . 1 9 9 A C2 C 13 153.400 0.10 . . . . . . 1 9 A C2 . 19018 1 128 . 1 . 1 9 9 A C2' C 13 75.590 0.10 . . . . . . 1 9 A C2' . 19018 1 129 . 1 . 1 9 9 A C3' C 13 72.480 0.10 . . . . . . 1 9 A C3' . 19018 1 130 . 1 . 1 9 9 A C4' C 13 81.870 0.10 . . . . . . 1 9 A C4' . 19018 1 131 . 1 . 1 9 9 A C5' C 13 64.570 0.10 . . . . . . 1 9 A C5' . 19018 1 132 . 1 . 1 9 9 A C8 C 13 139.600 0.10 . . . . . . 1 9 A C8 . 19018 1 133 . 1 . 1 10 10 C H1' H 1 5.802 0.02 . . . . . . 1 10 C H1' . 19018 1 134 . 1 . 1 10 10 C H2' H 1 4.186 0.02 . . . . . . 1 10 C H2' . 19018 1 135 . 1 . 1 10 10 C H3' H 1 4.315 0.02 . . . . . . 1 10 C H3' . 19018 1 136 . 1 . 1 10 10 C H4' H 1 4.328 0.02 . . . . . . 1 10 C H4' . 19018 1 137 . 1 . 1 10 10 C H5 H 1 5.161 0.02 . . . . . . 1 10 C H5 . 19018 1 138 . 1 . 1 10 10 C H5' H 1 4.042 0.02 . . . . . . 1 10 C H5' . 19018 1 139 . 1 . 1 10 10 C H5'' H 1 4.452 0.02 . . . . . . 1 10 C H5'' . 19018 1 140 . 1 . 1 10 10 C H6 H 1 7.514 0.02 . . . . . . 1 10 C H6 . 19018 1 141 . 1 . 1 10 10 C H41 H 1 8.406 0.02 . . . . . . 1 10 C H41 . 19018 1 142 . 1 . 1 10 10 C H42 H 1 6.883 0.02 . . . . . . 1 10 C H42 . 19018 1 143 . 1 . 1 10 10 C C1' C 13 93.460 0.10 . . . . . . 1 10 C C1' . 19018 1 144 . 1 . 1 10 10 C C2' C 13 75.640 0.10 . . . . . . 1 10 C C2' . 19018 1 145 . 1 . 1 10 10 C C3' C 13 72.180 0.10 . . . . . . 1 10 C C3' . 19018 1 146 . 1 . 1 10 10 C C4' C 13 81.810 0.10 . . . . . . 1 10 C C4' . 19018 1 147 . 1 . 1 10 10 C C5 C 13 96.920 0.10 . . . . . . 1 10 C C5 . 19018 1 148 . 1 . 1 10 10 C C5' C 13 64.030 0.10 . . . . . . 1 10 C C5' . 19018 1 149 . 1 . 1 10 10 C C6 C 13 140.800 0.10 . . . . . . 1 10 C C6 . 19018 1 150 . 1 . 1 10 10 C N4 N 15 98.950 0.10 . . . . . . 1 10 C N4 . 19018 1 151 . 1 . 1 11 11 C H1' H 1 5.378 0.02 . . . . . . 1 11 C H1' . 19018 1 152 . 1 . 1 11 11 C H2' H 1 4.427 0.02 . . . . . . 1 11 C H2' . 19018 1 153 . 1 . 1 11 11 C H3' H 1 4.231 0.02 . . . . . . 1 11 C H3' . 19018 1 154 . 1 . 1 11 11 C H4' H 1 4.353 0.02 . . . . . . 1 11 C H4' . 19018 1 155 . 1 . 1 11 11 C H5 H 1 5.386 0.02 . . . . . . 1 11 C H5 . 19018 1 156 . 1 . 1 11 11 C H5' H 1 3.995 0.02 . . . . . . 1 11 C H5' . 19018 1 157 . 1 . 1 11 11 C H6 H 1 7.571 0.02 . . . . . . 1 11 C H6 . 19018 1 158 . 1 . 1 11 11 C H41 H 1 8.501 0.02 . . . . . . 1 11 C H41 . 19018 1 159 . 1 . 1 11 11 C H42 H 1 6.747 0.02 . . . . . . 1 11 C H42 . 19018 1 160 . 1 . 1 11 11 C C1' C 13 93.940 0.10 . . . . . . 1 11 C C1' . 19018 1 161 . 1 . 1 11 11 C C2' C 13 75.440 0.10 . . . . . . 1 11 C C2' . 19018 1 162 . 1 . 1 11 11 C C3' C 13 71.850 0.10 . . . . . . 1 11 C C3' . 19018 1 163 . 1 . 1 11 11 C C4' C 13 81.860 0.10 . . . . . . 1 11 C C4' . 19018 1 164 . 1 . 1 11 11 C C5 C 13 97.840 0.10 . . . . . . 1 11 C C5 . 19018 1 165 . 1 . 1 11 11 C C5' C 13 64.520 0.10 . . . . . . 1 11 C C5' . 19018 1 166 . 1 . 1 11 11 C C6 C 13 140.900 0.10 . . . . . . 1 11 C C6 . 19018 1 167 . 1 . 1 12 12 U H1' H 1 5.437 0.02 . . . . . . 1 12 U H1' . 19018 1 168 . 1 . 1 12 12 U H2' H 1 3.726 0.02 . . . . . . 1 12 U H2' . 19018 1 169 . 1 . 1 12 12 U H3 H 1 11.080 0.02 . . . . . . 1 12 U H3 . 19018 1 170 . 1 . 1 12 12 U H3' H 1 4.479 0.02 . . . . . . 1 12 U H3' . 19018 1 171 . 1 . 1 12 12 U H4' H 1 4.325 0.02 . . . . . . 1 12 U H4' . 19018 1 172 . 1 . 1 12 12 U H5 H 1 5.707 0.02 . . . . . . 1 12 U H5 . 19018 1 173 . 1 . 1 12 12 U H5' H 1 4.046 0.02 . . . . . . 1 12 U H5' . 19018 1 174 . 1 . 1 12 12 U H5'' H 1 4.046 0.02 . . . . . . 1 12 U H5'' . 19018 1 175 . 1 . 1 12 12 U H6 H 1 7.717 0.02 . . . . . . 1 12 U H6 . 19018 1 176 . 1 . 1 12 12 U C1' C 13 94.570 0.10 . . . . . . 1 12 U C1' . 19018 1 177 . 1 . 1 12 12 U C2' C 13 75.920 0.10 . . . . . . 1 12 U C2' . 19018 1 178 . 1 . 1 12 12 U C3' C 13 73.100 0.10 . . . . . . 1 12 U C3' . 19018 1 179 . 1 . 1 12 12 U C4' C 13 82.410 0.10 . . . . . . 1 12 U C4' . 19018 1 180 . 1 . 1 12 12 U C5 C 13 105.000 0.10 . . . . . . 1 12 U C5 . 19018 1 181 . 1 . 1 12 12 U C5' C 13 64.050 0.10 . . . . . . 1 12 U C5' . 19018 1 182 . 1 . 1 12 12 U C6 C 13 140.600 0.10 . . . . . . 1 12 U C6 . 19018 1 183 . 1 . 1 13 13 U H1' H 1 5.558 0.02 . . . . . . 1 13 U H1' . 19018 1 184 . 1 . 1 13 13 U H2' H 1 4.637 0.02 . . . . . . 1 13 U H2' . 19018 1 185 . 1 . 1 13 13 U H3 H 1 11.080 0.02 . . . . . . 1 13 U H3 . 19018 1 186 . 1 . 1 13 13 U H3' H 1 3.967 0.02 . . . . . . 1 13 U H3' . 19018 1 187 . 1 . 1 13 13 U H4' H 1 4.438 0.02 . . . . . . 1 13 U H4' . 19018 1 188 . 1 . 1 13 13 U H5 H 1 5.818 0.02 . . . . . . 1 13 U H5 . 19018 1 189 . 1 . 1 13 13 U H5' H 1 4.193 0.02 . . . . . . 1 13 U H5' . 19018 1 190 . 1 . 1 13 13 U H5'' H 1 3.995 0.02 . . . . . . 1 13 U H5'' . 19018 1 191 . 1 . 1 13 13 U H6 H 1 7.993 0.02 . . . . . . 1 13 U H6 . 19018 1 192 . 1 . 1 13 13 U C1' C 13 89.220 0.10 . . . . . . 1 13 U C1' . 19018 1 193 . 1 . 1 13 13 U C2' C 13 74.610 0.10 . . . . . . 1 13 U C2' . 19018 1 194 . 1 . 1 13 13 U C3' C 13 77.790 0.10 . . . . . . 1 13 U C3' . 19018 1 195 . 1 . 1 13 13 U C4' C 13 86.880 0.10 . . . . . . 1 13 U C4' . 19018 1 196 . 1 . 1 13 13 U C5 C 13 105.500 0.10 . . . . . . 1 13 U C5 . 19018 1 197 . 1 . 1 13 13 U C6 C 13 144.700 0.10 . . . . . . 1 13 U C6 . 19018 1 198 . 1 . 1 14 14 C H1' H 1 6.057 0.02 . . . . . . 1 14 C H1' . 19018 1 199 . 1 . 1 14 14 C H2' H 1 4.054 0.02 . . . . . . 1 14 C H2' . 19018 1 200 . 1 . 1 14 14 C H3' H 1 4.439 0.02 . . . . . . 1 14 C H3' . 19018 1 201 . 1 . 1 14 14 C H4' H 1 3.735 0.02 . . . . . . 1 14 C H4' . 19018 1 202 . 1 . 1 14 14 C H5 H 1 6.087 0.02 . . . . . . 1 14 C H5 . 19018 1 203 . 1 . 1 14 14 C H5' H 1 3.567 0.02 . . . . . . 1 14 C H5' . 19018 1 204 . 1 . 1 14 14 C H5'' H 1 2.669 0.02 . . . . . . 1 14 C H5'' . 19018 1 205 . 1 . 1 14 14 C H6 H 1 7.646 0.02 . . . . . . 1 14 C H6 . 19018 1 206 . 1 . 1 14 14 C H41 H 1 7.112 0.02 . . . . . . 1 14 C H41 . 19018 1 207 . 1 . 1 14 14 C H42 H 1 6.260 0.02 . . . . . . 1 14 C H42 . 19018 1 208 . 1 . 1 14 14 C C1' C 13 89.070 0.10 . . . . . . 1 14 C C1' . 19018 1 209 . 1 . 1 14 14 C C2' C 13 77.590 0.10 . . . . . . 1 14 C C2' . 19018 1 210 . 1 . 1 14 14 C C3' C 13 80.280 0.10 . . . . . . 1 14 C C3' . 19018 1 211 . 1 . 1 14 14 C C4' C 13 84.350 0.10 . . . . . . 1 14 C C4' . 19018 1 212 . 1 . 1 14 14 C C5 C 13 98.750 0.10 . . . . . . 1 14 C C5 . 19018 1 213 . 1 . 1 14 14 C C5' C 13 67.270 0.10 . . . . . . 1 14 C C5' . 19018 1 214 . 1 . 1 14 14 C C6 C 13 142.800 0.10 . . . . . . 1 14 C C6 . 19018 1 215 . 1 . 1 14 14 C N4 N 15 93.710 0.10 . . . . . . 1 14 C N4 . 19018 1 216 . 1 . 1 15 15 G H1 H 1 9.811 0.02 . . . . . . 1 15 G H1 . 19018 1 217 . 1 . 1 15 15 G H1' H 1 5.910 0.02 . . . . . . 1 15 G H1' . 19018 1 218 . 1 . 1 15 15 G H2' H 1 4.834 0.02 . . . . . . 1 15 G H2' . 19018 1 219 . 1 . 1 15 15 G H3' H 1 5.597 0.02 . . . . . . 1 15 G H3' . 19018 1 220 . 1 . 1 15 15 G H4' H 1 4.359 0.02 . . . . . . 1 15 G H4' . 19018 1 221 . 1 . 1 15 15 G H5' H 1 4.364 0.02 . . . . . . 1 15 G H5' . 19018 1 222 . 1 . 1 15 15 G H5'' H 1 4.144 0.02 . . . . . . 1 15 G H5'' . 19018 1 223 . 1 . 1 15 15 G H8 H 1 7.819 0.02 . . . . . . 1 15 G H8 . 19018 1 224 . 1 . 1 15 15 G C1' C 13 94.610 0.10 . . . . . . 1 15 G C1' . 19018 1 225 . 1 . 1 15 15 G C2' C 13 77.240 0.10 . . . . . . 1 15 G C2' . 19018 1 226 . 1 . 1 15 15 G C3' C 13 75.910 0.10 . . . . . . 1 15 G C3' . 19018 1 227 . 1 . 1 15 15 G C4' C 13 83.130 0.10 . . . . . . 1 15 G C4' . 19018 1 228 . 1 . 1 15 15 G C5' C 13 69.010 0.10 . . . . . . 1 15 G C5' . 19018 1 229 . 1 . 1 15 15 G C8 C 13 142.900 0.10 . . . . . . 1 15 G C8 . 19018 1 230 . 1 . 1 16 16 G H1 H 1 12.880 0.02 . . . . . . 1 16 G H1 . 19018 1 231 . 1 . 1 16 16 G H1' H 1 5.915 0.02 . . . . . . 1 16 G H1' . 19018 1 232 . 1 . 1 16 16 G H2' H 1 4.552 0.02 . . . . . . 1 16 G H2' . 19018 1 233 . 1 . 1 16 16 G H3' H 1 4.250 0.02 . . . . . . 1 16 G H3' . 19018 1 234 . 1 . 1 16 16 G H4' H 1 4.372 0.02 . . . . . . 1 16 G H4' . 19018 1 235 . 1 . 1 16 16 G H5' H 1 4.233 0.02 . . . . . . 1 16 G H5' . 19018 1 236 . 1 . 1 16 16 G H5'' H 1 4.489 0.02 . . . . . . 1 16 G H5'' . 19018 1 237 . 1 . 1 16 16 G H8 H 1 8.273 0.02 . . . . . . 1 16 G H8 . 19018 1 238 . 1 . 1 16 16 G C1' C 13 92.980 0.10 . . . . . . 1 16 G C1' . 19018 1 239 . 1 . 1 16 16 G C2' C 13 74.980 0.10 . . . . . . 1 16 G C2' . 19018 1 240 . 1 . 1 16 16 G C3' C 13 74.670 0.10 . . . . . . 1 16 G C3' . 19018 1 241 . 1 . 1 16 16 G C4' C 13 82.730 0.10 . . . . . . 1 16 G C4' . 19018 1 242 . 1 . 1 16 16 G C5' C 13 64.360 0.10 . . . . . . 1 16 G C5' . 19018 1 243 . 1 . 1 16 16 G C8 C 13 138.800 0.10 . . . . . . 1 16 G C8 . 19018 1 244 . 1 . 1 17 17 G H1 H 1 13.110 0.02 . . . . . . 1 17 G H1 . 19018 1 245 . 1 . 1 17 17 G H1' H 1 4.442 0.02 . . . . . . 1 17 G H1' . 19018 1 246 . 1 . 1 17 17 G H2' H 1 4.467 0.02 . . . . . . 1 17 G H2' . 19018 1 247 . 1 . 1 17 17 G H3' H 1 4.433 0.02 . . . . . . 1 17 G H3' . 19018 1 248 . 1 . 1 17 17 G H4' H 1 4.383 0.02 . . . . . . 1 17 G H4' . 19018 1 249 . 1 . 1 17 17 G H5' H 1 4.438 0.02 . . . . . . 1 17 G H5' . 19018 1 250 . 1 . 1 17 17 G H5'' H 1 3.981 0.02 . . . . . . 1 17 G H5'' . 19018 1 251 . 1 . 1 17 17 G H8 H 1 7.233 0.02 . . . . . . 1 17 G H8 . 19018 1 252 . 1 . 1 17 17 G C1' C 13 93.180 0.10 . . . . . . 1 17 G C1' . 19018 1 253 . 1 . 1 17 17 G C2' C 13 75.310 0.10 . . . . . . 1 17 G C2' . 19018 1 254 . 1 . 1 17 17 G C3' C 13 72.430 0.10 . . . . . . 1 17 G C3' . 19018 1 255 . 1 . 1 17 17 G C4' C 13 81.880 0.10 . . . . . . 1 17 G C4' . 19018 1 256 . 1 . 1 17 17 G C5' C 13 64.360 0.10 . . . . . . 1 17 G C5' . 19018 1 257 . 1 . 1 17 17 G C8 C 13 136.300 0.10 . . . . . . 1 17 G C8 . 19018 1 258 . 1 . 1 18 18 U H1' H 1 5.774 0.02 . . . . . . 1 18 U H1' . 19018 1 259 . 1 . 1 18 18 U H3 H 1 13.890 0.02 . . . . . . 1 18 U H3 . 19018 1 260 . 1 . 1 18 18 U H5 H 1 5.130 0.02 . . . . . . 1 18 U H5 . 19018 1 261 . 1 . 1 18 18 U H6 H 1 7.633 0.02 . . . . . . 1 18 U H6 . 19018 1 262 . 1 . 1 18 18 U C1' C 13 93.520 0.10 . . . . . . 1 18 U C1' . 19018 1 263 . 1 . 1 18 18 U C6 C 13 141.100 0.10 . . . . . . 1 18 U C6 . 19018 1 264 . 1 . 1 19 19 G H1 H 1 12.340 0.02 . . . . . . 1 19 G H1 . 19018 1 265 . 1 . 1 19 19 G H1' H 1 5.659 0.02 . . . . . . 1 19 G H1' . 19018 1 266 . 1 . 1 19 19 G H2' H 1 4.227 0.02 . . . . . . 1 19 G H2' . 19018 1 267 . 1 . 1 19 19 G H3' H 1 4.584 0.02 . . . . . . 1 19 G H3' . 19018 1 268 . 1 . 1 19 19 G H4' H 1 4.349 0.02 . . . . . . 1 19 G H4' . 19018 1 269 . 1 . 1 19 19 G H5' H 1 4.402 0.02 . . . . . . 1 19 G H5' . 19018 1 270 . 1 . 1 19 19 G H5'' H 1 4.079 0.02 . . . . . . 1 19 G H5'' . 19018 1 271 . 1 . 1 19 19 G H8 H 1 7.631 0.02 . . . . . . 1 19 G H8 . 19018 1 272 . 1 . 1 19 19 G C1' C 13 92.010 0.10 . . . . . . 1 19 G C1' . 19018 1 273 . 1 . 1 19 19 G C2' C 13 76.240 0.10 . . . . . . 1 19 G C2' . 19018 1 274 . 1 . 1 19 19 G C3' C 13 72.930 0.10 . . . . . . 1 19 G C3' . 19018 1 275 . 1 . 1 19 19 G C4' C 13 82.040 0.10 . . . . . . 1 19 G C4' . 19018 1 276 . 1 . 1 19 19 G C5' C 13 66.210 0.10 . . . . . . 1 19 G C5' . 19018 1 277 . 1 . 1 19 19 G C8 C 13 136.900 0.10 . . . . . . 1 19 G C8 . 19018 1 278 . 1 . 1 20 20 A H1' H 1 5.658 0.02 . . . . . . 1 20 A H1' . 19018 1 279 . 1 . 1 20 20 A H2 H 1 7.529 0.02 . . . . . . 1 20 A H2 . 19018 1 280 . 1 . 1 20 20 A H2' H 1 4.672 0.02 . . . . . . 1 20 A H2' . 19018 1 281 . 1 . 1 20 20 A H3' H 1 4.114 0.02 . . . . . . 1 20 A H3' . 19018 1 282 . 1 . 1 20 20 A H4' H 1 4.552 0.02 . . . . . . 1 20 A H4' . 19018 1 283 . 1 . 1 20 20 A H5' H 1 4.245 0.02 . . . . . . 1 20 A H5' . 19018 1 284 . 1 . 1 20 20 A H5'' H 1 4.373 0.02 . . . . . . 1 20 A H5'' . 19018 1 285 . 1 . 1 20 20 A H8 H 1 8.088 0.02 . . . . . . 1 20 A H8 . 19018 1 286 . 1 . 1 20 20 A C1' C 13 91.940 0.10 . . . . . . 1 20 A C1' . 19018 1 287 . 1 . 1 20 20 A C2 C 13 154.900 0.10 . . . . . . 1 20 A C2 . 19018 1 288 . 1 . 1 20 20 A C2' C 13 76.030 0.10 . . . . . . 1 20 A C2' . 19018 1 289 . 1 . 1 20 20 A C4' C 13 84.330 0.10 . . . . . . 1 20 A C4' . 19018 1 290 . 1 . 1 20 20 A C5' C 13 67.300 0.10 . . . . . . 1 20 A C5' . 19018 1 291 . 1 . 1 21 21 A H1' H 1 6.013 0.02 . . . . . . 1 21 A H1' . 19018 1 292 . 1 . 1 21 21 A H2 H 1 8.139 0.02 . . . . . . 1 21 A H2 . 19018 1 293 . 1 . 1 21 21 A H2' H 1 4.662 0.02 . . . . . . 1 21 A H2' . 19018 1 294 . 1 . 1 21 21 A H3' H 1 4.781 0.02 . . . . . . 1 21 A H3' . 19018 1 295 . 1 . 1 21 21 A H8 H 1 7.989 0.02 . . . . . . 1 21 A H8 . 19018 1 296 . 1 . 1 21 21 A C1' C 13 90.890 0.10 . . . . . . 1 21 A C1' . 19018 1 297 . 1 . 1 21 21 A C2 C 13 155.200 0.10 . . . . . . 1 21 A C2 . 19018 1 298 . 1 . 1 21 21 A C2' C 13 76.160 0.10 . . . . . . 1 21 A C2' . 19018 1 299 . 1 . 1 21 21 A C3' C 13 76.220 0.10 . . . . . . 1 21 A C3' . 19018 1 300 . 1 . 1 22 22 G H1' H 1 5.930 0.02 . . . . . . 1 22 G H1' . 19018 1 301 . 1 . 1 22 22 G H2' H 1 4.864 0.02 . . . . . . 1 22 G H2' . 19018 1 302 . 1 . 1 22 22 G H3' H 1 4.525 0.02 . . . . . . 1 22 G H3' . 19018 1 303 . 1 . 1 22 22 G H5' H 1 4.470 0.02 . . . . . . 1 22 G H5' . 19018 1 304 . 1 . 1 22 22 G H5'' H 1 4.184 0.02 . . . . . . 1 22 G H5'' . 19018 1 305 . 1 . 1 22 22 G C1' C 13 90.770 0.10 . . . . . . 1 22 G C1' . 19018 1 306 . 1 . 1 22 22 G C4' C 13 82.780 0.10 . . . . . . 1 22 G C4' . 19018 1 307 . 1 . 1 22 22 G C5' C 13 65.510 0.10 . . . . . . 1 22 G C5' . 19018 1 308 . 1 . 1 23 23 U H1' H 1 5.395 0.02 . . . . . . 1 23 U H1' . 19018 1 309 . 1 . 1 23 23 U H2' H 1 4.239 0.02 . . . . . . 1 23 U H2' . 19018 1 310 . 1 . 1 23 23 U H3 H 1 9.882 0.02 . . . . . . 1 23 U H3 . 19018 1 311 . 1 . 1 23 23 U H3' H 1 4.237 0.02 . . . . . . 1 23 U H3' . 19018 1 312 . 1 . 1 23 23 U H4' H 1 4.361 0.02 . . . . . . 1 23 U H4' . 19018 1 313 . 1 . 1 23 23 U H5 H 1 4.978 0.02 . . . . . . 1 23 U H5 . 19018 1 314 . 1 . 1 23 23 U H5' H 1 4.464 0.02 . . . . . . 1 23 U H5' . 19018 1 315 . 1 . 1 23 23 U H5'' H 1 4.070 0.02 . . . . . . 1 23 U H5'' . 19018 1 316 . 1 . 1 23 23 U H6 H 1 7.499 0.02 . . . . . . 1 23 U H6 . 19018 1 317 . 1 . 1 23 23 U C1' C 13 94.380 0.10 . . . . . . 1 23 U C1' . 19018 1 318 . 1 . 1 23 23 U C2' C 13 75.310 0.10 . . . . . . 1 23 U C2' . 19018 1 319 . 1 . 1 23 23 U C3' C 13 71.760 0.10 . . . . . . 1 23 U C3' . 19018 1 320 . 1 . 1 23 23 U C4' C 13 82.020 0.10 . . . . . . 1 23 U C4' . 19018 1 321 . 1 . 1 23 23 U C5' C 13 63.900 0.10 . . . . . . 1 23 U C5' . 19018 1 322 . 1 . 1 23 23 U C6 C 13 142.000 0.10 . . . . . . 1 23 U C6 . 19018 1 323 . 1 . 1 24 24 C H1' H 1 5.660 0.02 . . . . . . 1 24 C H1' . 19018 1 324 . 1 . 1 24 24 C H5 H 1 5.816 0.02 . . . . . . 1 24 C H5 . 19018 1 325 . 1 . 1 24 24 C H6 H 1 8.046 0.02 . . . . . . 1 24 C H6 . 19018 1 326 . 1 . 1 24 24 C H41 H 1 8.282 0.02 . . . . . . 1 24 C H41 . 19018 1 327 . 1 . 1 24 24 C H42 H 1 7.315 0.02 . . . . . . 1 24 C H42 . 19018 1 328 . 1 . 1 24 24 C C1' C 13 92.960 0.10 . . . . . . 1 24 C C1' . 19018 1 329 . 1 . 1 24 24 C C5 C 13 98.470 0.10 . . . . . . 1 24 C C5 . 19018 1 330 . 1 . 1 24 24 C C6 C 13 141.800 0.10 . . . . . . 1 24 C C6 . 19018 1 331 . 1 . 1 25 25 G H1 H 1 12.690 0.02 . . . . . . 1 25 G H1 . 19018 1 332 . 1 . 1 25 25 G H1' H 1 5.683 0.02 . . . . . . 1 25 G H1' . 19018 1 333 . 1 . 1 25 25 G H2' H 1 4.534 0.02 . . . . . . 1 25 G H2' . 19018 1 334 . 1 . 1 25 25 G H3' H 1 4.442 0.02 . . . . . . 1 25 G H3' . 19018 1 335 . 1 . 1 25 25 G H4' H 1 4.465 0.02 . . . . . . 1 25 G H4' . 19018 1 336 . 1 . 1 25 25 G H5' H 1 4.368 0.02 . . . . . . 1 25 G H5' . 19018 1 337 . 1 . 1 25 25 G H5'' H 1 4.128 0.02 . . . . . . 1 25 G H5'' . 19018 1 338 . 1 . 1 25 25 G H8 H 1 7.550 0.02 . . . . . . 1 25 G H8 . 19018 1 339 . 1 . 1 25 25 G C1' C 13 93.120 0.10 . . . . . . 1 25 G C1' . 19018 1 340 . 1 . 1 25 25 G C2' C 13 75.260 0.10 . . . . . . 1 25 G C2' . 19018 1 341 . 1 . 1 25 25 G C3' C 13 73.470 0.10 . . . . . . 1 25 G C3' . 19018 1 342 . 1 . 1 25 25 G C4' C 13 82.140 0.10 . . . . . . 1 25 G C4' . 19018 1 343 . 1 . 1 25 25 G C5' C 13 66.690 0.10 . . . . . . 1 25 G C5' . 19018 1 344 . 1 . 1 25 25 G C8 C 13 136.200 0.10 . . . . . . 1 25 G C8 . 19018 1 345 . 1 . 1 26 26 C H1' H 1 5.501 0.02 . . . . . . 1 26 C H1' . 19018 1 346 . 1 . 1 26 26 C H2' H 1 4.226 0.02 . . . . . . 1 26 C H2' . 19018 1 347 . 1 . 1 26 26 C H3' H 1 4.399 0.02 . . . . . . 1 26 C H3' . 19018 1 348 . 1 . 1 26 26 C H5 H 1 5.181 0.02 . . . . . . 1 26 C H5 . 19018 1 349 . 1 . 1 26 26 C H5' H 1 4.029 0.02 . . . . . . 1 26 C H5' . 19018 1 350 . 1 . 1 26 26 C H6 H 1 7.674 0.02 . . . . . . 1 26 C H6 . 19018 1 351 . 1 . 1 26 26 C H41 H 1 8.468 0.02 . . . . . . 1 26 C H41 . 19018 1 352 . 1 . 1 26 26 C H42 H 1 6.872 0.02 . . . . . . 1 26 C H42 . 19018 1 353 . 1 . 1 26 26 C C1' C 13 94.160 0.10 . . . . . . 1 26 C C1' . 19018 1 354 . 1 . 1 26 26 C C2' C 13 75.620 0.10 . . . . . . 1 26 C C2' . 19018 1 355 . 1 . 1 26 26 C C3' C 13 71.930 0.10 . . . . . . 1 26 C C3' . 19018 1 356 . 1 . 1 26 26 C C6 C 13 141.800 0.10 . . . . . . 1 26 C C6 . 19018 1 357 . 1 . 1 27 27 C H1' H 1 5.707 0.02 . . . . . . 1 27 C H1' . 19018 1 358 . 1 . 1 27 27 C H2' H 1 3.958 0.02 . . . . . . 1 27 C H2' . 19018 1 359 . 1 . 1 27 27 C H3' H 1 4.119 0.02 . . . . . . 1 27 C H3' . 19018 1 360 . 1 . 1 27 27 C H4' H 1 4.114 0.02 . . . . . . 1 27 C H4' . 19018 1 361 . 1 . 1 27 27 C H5 H 1 5.463 0.02 . . . . . . 1 27 C H5 . 19018 1 362 . 1 . 1 27 27 C H5' H 1 4.437 0.02 . . . . . . 1 27 C H5' . 19018 1 363 . 1 . 1 27 27 C H5'' H 1 3.987 0.02 . . . . . . 1 27 C H5'' . 19018 1 364 . 1 . 1 27 27 C H6 H 1 7.614 0.02 . . . . . . 1 27 C H6 . 19018 1 365 . 1 . 1 27 27 C H41 H 1 8.321 0.02 . . . . . . 1 27 C H41 . 19018 1 366 . 1 . 1 27 27 C H42 H 1 6.940 0.02 . . . . . . 1 27 C H42 . 19018 1 367 . 1 . 1 27 27 C C1' C 13 93.020 0.10 . . . . . . 1 27 C C1' . 19018 1 368 . 1 . 1 27 27 C C2' C 13 77.540 0.10 . . . . . . 1 27 C C2' . 19018 1 369 . 1 . 1 27 27 C C3' C 13 69.660 0.10 . . . . . . 1 27 C C3' . 19018 1 370 . 1 . 1 27 27 C C4' C 13 83.370 0.10 . . . . . . 1 27 C C4' . 19018 1 371 . 1 . 1 27 27 C C5 C 13 98.350 0.10 . . . . . . 1 27 C C5 . 19018 1 372 . 1 . 1 27 27 C C5' C 13 64.990 0.10 . . . . . . 1 27 C C5' . 19018 1 373 . 1 . 1 27 27 C C6 C 13 141.300 0.10 . . . . . . 1 27 C C6 . 19018 1 stop_ save_