data_15331 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15331 _Entry.Title ; NMR SOLUTION STRUCTURE OF THE ANTICODON OF E.coli TRNA-VAL3 WITH 2 MODIFICATIONS (cmo5U34 M6A37) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-06-26 _Entry.Accession_date 2007-06-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Franck Vendeix . 'A. P.' . 15331 2 Agnieszka Dziergowska . . . 15331 3 Estella Gustilo . M. . 15331 4 William Graham . D. . 15331 5 Brian Sproat . . . 15331 6 Andrzej Malkiewicz . . . 15331 7 Paul Agris . F. . 15331 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 . 'not applicable' 'not applicable' . 15331 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTICODON STEM LOOP' . 15331 CMO5U . 15331 E.coli . 15331 'N6-methyladenosine, M6A' . 15331 'RNA HAIRPIN' . 15331 TRNA . 15331 'TRNA DOMAIN' . 15331 'URIDINE 5-OXYACETIC ACID' . 15331 Valine . 15331 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15331 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 122 15331 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 3 . . 2008-07-03 2007-06-26 update BMRB 'complete entry citation' 15331 2 . . 2007-08-01 2007-08-01 update author 'chemical shift update' 15331 1 . . 2007-07-26 2007-07-26 original author 'Original release' 15331 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JR4 . 15331 PDB 2JRG 'BMRB Entry Tracking System' 15331 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15331 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18473483 _Citation.Full_citation . _Citation.Title 'Anticodon domain modifications contribute order to tRNA for ribosome-mediated codon binding' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 23 _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 6117 _Citation.Page_last 6129 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Franck Vendeix . 'A. P.' . 15331 1 2 Agnieszka Dziergowska . . . 15331 1 3 Estella Gustilo . M. . 15331 1 4 William Graham . D. . 15331 1 5 Brian Sproat . . . 15331 1 6 Andrzej Malkiewicz . . . 15331 1 7 Paul Agris . F. . 15331 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ANTICODON STEM LOOP' 15331 1 ASL 15331 1 CMO5U 15331 1 E.coli 15331 1 M6A 15331 1 N6-methyladenosine 15331 1 'RNA HAIRPIN' 15331 1 TRNA 15331 1 'TRNA DOMAIN' 15331 1 'URIDINE 5-OXYACETIC ACID' 15331 1 Valine 15331 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15331 _Assembly.ID 1 _Assembly.Name '(cmo5U34 M6A37)-ASL Val3' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 ASLval 1 $RNA_ASLval A . yes native no no . . . 15331 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2UU9 . . X-ray 2.8 '(cmo5U34 M6A37)-ASL Val3 bound to its corresponding (5'-GUG) codon on the 30S ribosomal subunit' . 15331 1 yes PDB 2UUA . . X-ray 2.8 '(cmo5U34 M6A37)-ASL Val3 bound to its corresponding (5'-GUC) codon on the 30S ribosomal subunit' . 15331 1 yes PDB 2UUB . . X-ray 2.8 '(cmo5U34 M6A37)-ASL Val3 bound to its corresponding (5'-GUU) codon on the 30S ribosomal subunit' . 15331 1 yes PDB 2UUC . . X-ray 2.8 '(cmo5U34 M6A37)-ASL Val3 bound to its corresponding (5'-GUA) codon on the 30S ribosomal subunit' . 15331 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RNA_ASLval _Entity.Sf_category entity _Entity.Sf_framecode RNA_ASLval _Entity.Entry_ID 15331 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RNA_ASLval _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 CCUCCCUXACXAGGAGG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5402.314 _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 . C . 15331 1 2 . C . 15331 1 3 . U . 15331 1 4 . C . 15331 1 5 . C . 15331 1 6 . C . 15331 1 7 . U . 15331 1 8 . CMO . 15331 1 9 . A . 15331 1 10 . C . 15331 1 11 . 6MZ . 15331 1 12 . A . 15331 1 13 . G . 15331 1 14 . G . 15331 1 15 . A . 15331 1 16 . G . 15331 1 17 . G . 15331 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 . C 1 1 15331 1 . C 2 2 15331 1 . U 3 3 15331 1 . C 4 4 15331 1 . C 5 5 15331 1 . C 6 6 15331 1 . U 7 7 15331 1 . CMO 8 8 15331 1 . A 9 9 15331 1 . C 10 10 15331 1 . 6MZ 11 11 15331 1 . A 12 12 15331 1 . G 13 13 15331 1 . G 14 14 15331 1 . A 15 15 15331 1 . G 16 16 15331 1 . G 17 17 15331 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 15331 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $RNA_ASLval . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15331 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 15331 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $RNA_ASLval . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15331 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CM0 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CM0 _Chem_comp.Entry_ID 15331 _Chem_comp.ID CM0 _Chem_comp.Provenance . _Chem_comp.Name '5-(CARBOXYMETHOXY) URIDINE-5'-MONOPHOSPHATE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CM0 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 CM0 _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 . _Chem_comp.Formula 'C11 H15 N2 O12 P' _Chem_comp.Formula_weight 398.217 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 21 19:09:27 2007 ; _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 1/C11H15N2O12P/c14-6(15)3-23-4-1-13(11(19)12-9(4)18)10-8(17)7(16)5(25-10)2-24-26(20,21)22/h1,5,7-8,10,16-17H,2-3H2,(H,14,15)(H,12,18,19)(H2,20,21,22)/t5-,7-,8-,10-/m1/s1 InChI InChI 1.01 15331 CM0 C(C1C(C(C(N2C=C(C(=O)NC2=O)OCC(=O)O)O1)O)O)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.4.2 15331 CM0 C([C@@H]1[C@H]([C@H]([C@H](N2\C=C(/C(=O)NC2=O)\OCC(=O)O)O1)O)O)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.4.2 15331 CM0 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=C(OCC(O)=O)C(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 15331 CM0 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=C(OCC(O)=O)C(=O)NC2=O SMILES CACTVS 3.341 15331 CM0 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-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,4-dioxo-pyrimidin-5-yl]oxyethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.4.2 15331 CM0 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 C1' . C1' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 C2 . C2 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 C2' . C2' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 C3' . C3' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 C4 . C4 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 C4' . C4' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 C5 . C5 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 C5' . C5' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 C6 . C6 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 C7 . C7 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 C8 . C8 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 H1' . H1' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 H2' . H2' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 H2P . H2P . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 H3 . H3 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 H3' . H3' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 H3P . H3P . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 H4' . H4' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 H5'1 . H5'1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 H5'2 . H5'2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 H6 . H6 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 H7C1 . H7C1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 H7C2 . H7C2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 H8 . H8 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 HB . HB . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 N1 . N1 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 N3 . N3 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 O1P . O1P . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 O2 . O2 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 O2' . O2' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 O2P . O2P . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 O3' . O3' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 O3P . O3P . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 O4 . O4 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 O4' . O4' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 O5 . O5 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 O5' . O5' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 O8 . O8 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 O9 . O9 . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 P . P . . P . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 CM0 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 P O5' . . . . 15331 CM0 2 . SING P O3P . . . . 15331 CM0 3 . SING O5' C5' . . . . 15331 CM0 4 . DOUB P O1P . . . . 15331 CM0 5 . SING P O2P . . . . 15331 CM0 6 . SING C3' C4' . . . . 15331 CM0 7 . SING C5' C4' . . . . 15331 CM0 8 . SING N1 C2 . . . . 15331 CM0 9 . SING C4' O4' . . . . 15331 CM0 10 . SING C3' C2' . . . . 15331 CM0 11 . DOUB C2 O2 . . . . 15331 CM0 12 . SING C2 N3 . . . . 15331 CM0 13 . SING C5 C4 . . . . 15331 CM0 14 . SING N3 C4 . . . . 15331 CM0 15 . DOUB C4 O4 . . . . 15331 CM0 16 . DOUB C5 C6 . . . . 15331 CM0 17 . SING N1 C6 . . . . 15331 CM0 18 . SING C7 C8 . . . . 15331 CM0 19 . SING C5 O5 . . . . 15331 CM0 20 . SING C7 O5 . . . . 15331 CM0 21 . SING C8 O8 . . . . 15331 CM0 22 . SING N1 C1' . . . . 15331 CM0 23 . SING C2' C1' . . . . 15331 CM0 24 . SING O4' C1' . . . . 15331 CM0 25 . SING C2' O2' . . . . 15331 CM0 26 . DOUB C8 O9 . . . . 15331 CM0 27 . SING C3' O3' . . . . 15331 CM0 28 . SING O2P H2P . . . . 15331 CM0 29 . SING O3P H3P . . . . 15331 CM0 30 . SING C5' H5'1 . . . . 15331 CM0 31 . SING C5' H5'2 . . . . 15331 CM0 32 . SING C4' H4' . . . . 15331 CM0 33 . SING C3' H3' . . . . 15331 CM0 34 . SING C1' H1' . . . . 15331 CM0 35 . SING C2' H2' . . . . 15331 CM0 36 . SING C6 H6 . . . . 15331 CM0 37 . SING N3 H3 . . . . 15331 CM0 38 . SING C7 H7C1 . . . . 15331 CM0 39 . SING C7 H7C2 . . . . 15331 CM0 40 . SING O8 H8 . . . . 15331 CM0 41 . SING O2' HA . . . . 15331 CM0 42 . SING O3' HB . . . . 15331 CM0 stop_ save_ save_chem_comp_6MZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_6MZ _Chem_comp.Entry_ID 15331 _Chem_comp.ID 6MZ _Chem_comp.Provenance . _Chem_comp.Name N6-METHYLADENOSINE-5'-MONOPHOSPHATE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code 6MZ _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 6MZ _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 . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jun 21 17:08:43 2007 ; _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 1/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 InChI InChI 1.01 15331 6MZ CNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(COP(=O)(O)O)O3)O)O SMILES 'OpenEye OEToolkits' 1.4.2 15331 6MZ CN/C/1=C\2/C(=N/C=N1)/N(\C=N2)[C@H]3[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O3)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.4.2 15331 6MZ CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 15331 6MZ CNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 15331 6MZ 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,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]methoxyphosphonic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.4.2 15331 6MZ 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 C1' . C1' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ C2 . C2 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ C2' . C2' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ C3' . C3' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ C4 . C4 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ C4' . C4' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ C5 . C5 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ C5' . C5' . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ C6 . C6 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ C8 . C8 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ C9 . C9 . . C . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ H1' . H1' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ H1P . H1P . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ H2 . H2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ H2' . H2' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ H3' . H3' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ H3P . H3P . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ H4' . H4' . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ H5'1 . H5'1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ H5'2 . H5'2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ H6 . H6 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ H8 . H8 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ H9 . H9 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ H9C1 . H9C1 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ H9C2 . H9C2 . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ HA . HA . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ HB . HB . . H . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ N1 . N1 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ N3 . N3 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ N6 . N6 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ N7 . N7 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ N9 . N9 . . N . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ O1P . O1P . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ O2' . O2' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ O2P . O2P . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ O3' . O3' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ O3P . O3P . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ O4' . O4' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ O5' . O5' . . O . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ P . P . . P . N . 0 . . . . no no . . . . . . . . . . . . . . . 15331 6MZ 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 C4 C5 . . . . 15331 6MZ 2 . SING C4 N9 . . . . 15331 6MZ 3 . SING C2 N3 . . . . 15331 6MZ 4 . DOUB C4 N3 . . . . 15331 6MZ 5 . DOUB C2 N1 . . . . 15331 6MZ 6 . DOUB C5 C6 . . . . 15331 6MZ 7 . SING N1 C6 . . . . 15331 6MZ 8 . SING C6 N6 . . . . 15331 6MZ 9 . SING N6 C9 . . . . 15331 6MZ 10 . SING C5 N7 . . . . 15331 6MZ 11 . SING N9 C8 . . . . 15331 6MZ 12 . DOUB N7 C8 . . . . 15331 6MZ 13 . SING O5' C5' . . . . 15331 6MZ 14 . SING C1' H1' . . . . 15331 6MZ 15 . SING C9 H9C1 . . . . 15331 6MZ 16 . SING C9 H9C2 . . . . 15331 6MZ 17 . SING C5' H5'1 . . . . 15331 6MZ 18 . SING C5' H5'2 . . . . 15331 6MZ 19 . SING C4' H4' . . . . 15331 6MZ 20 . SING C3' H3' . . . . 15331 6MZ 21 . SING C2' H2' . . . . 15331 6MZ 22 . SING O2' HA . . . . 15331 6MZ 23 . SING O3' HB . . . . 15331 6MZ 24 . SING O3P H3P . . . . 15331 6MZ 25 . SING C5' C4' . . . . 15331 6MZ 26 . SING C4' O4' . . . . 15331 6MZ 27 . SING N9 C1' . . . . 15331 6MZ 28 . SING O4' C1' . . . . 15331 6MZ 29 . SING C1' C2' . . . . 15331 6MZ 30 . SING C2' O2' . . . . 15331 6MZ 31 . SING C4' C3' . . . . 15331 6MZ 32 . SING C2' C3' . . . . 15331 6MZ 33 . SING C3' O3' . . . . 15331 6MZ 34 . SING O1P P . . . . 15331 6MZ 35 . DOUB O2P P . . . . 15331 6MZ 36 . SING O5' P . . . . 15331 6MZ 37 . SING P O3P . . . . 15331 6MZ 38 . SING C2 H2 . . . . 15331 6MZ 39 . SING O1P H1P . . . . 15331 6MZ 40 . SING C8 H8 . . . . 15331 6MZ 41 . SING N6 H6 . . . . 15331 6MZ 42 . SING C9 H9 . . . . 15331 6MZ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_(cmo5U34_M6A37)-ASL_Val3_H2O _Sample.Sf_category sample _Sample.Sf_framecode (cmo5U34_M6A37)-ASL_Val3_H2O _Sample.Entry_ID 15331 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA 17mer' 'natural abundance' . . 1 $RNA_ASLval . . . 1.5 2 mM . . . . 15331 1 2 H2O . . . . . . . 90 . . % . . . . 15331 1 3 D2O . . . . . . . 10 . . % . . . . 15331 1 stop_ save_ save_(cmo5U34_M6A37)-ASL_Val3_D2O _Sample.Sf_category sample _Sample.Sf_framecode (cmo5U34_M6A37)-ASL_Val3_D2O _Sample.Entry_ID 15331 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RNA 17mer' 'natural abundance' . . 1 $RNA_ASLval . . . 1.5 2 mM . . . . 15331 2 2 D2O . . . . . . . 100 . . % . . . . 15331 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 15331 _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 pH 6.2 . pH 15331 1 pressure 1 . atm 15331 1 temperature 295 . K 15331 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 15331 _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 pH 6.2 . pH 15331 2 pressure 1 . atm 15331 2 temperature 275 . K 15331 2 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 15331 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15331 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15331 1 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15331 _Software.ID 2 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15331 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15331 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15331 _Software.ID 3 _Software.Name NMRDraw _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15331 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15331 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15331 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15331 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15331 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15331 _Software.ID 5 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15331 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15331 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15331 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15331 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15331 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 15331 1 2 spectrometer_2 Varian INOVA . 600 . . . 15331 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 15331 _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 COSY' no . . . . . . . . . . 2 $(cmo5U34_M6A37)-ASL_Val3_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15331 1 2 '2D DQF-COSY' no . . . . . . . . . . 2 $(cmo5U34_M6A37)-ASL_Val3_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15331 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $(cmo5U34_M6A37)-ASL_Val3_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15331 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $(cmo5U34_M6A37)-ASL_Val3_D2O isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15331 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $(cmo5U34_M6A37)-ASL_Val3_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15331 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $(cmo5U34_M6A37)-ASL_Val3_H2O isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15331 1 7 '2D 1H-31P HETCOR' no . . . . . . . . . . 2 $(cmo5U34_M6A37)-ASL_Val3_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15331 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 15331 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.776 na direct 1 . . . . . . . . . 15331 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 15331 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 15331 1 2 '2D DQF-COSY' . . . 15331 1 4 '2D 1H-13C HSQC' . . . 15331 1 5 '2D 1H-1H NOESY' . . . 15331 1 6 '2D 1H-1H NOESY' . . . 15331 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 C H1' H 1 5.523 . . 1 . . . . 27 C H1' . 15331 1 2 . 1 1 1 1 C H2' H 1 4.477 . . 1 . . . . 27 C H2' . 15331 1 3 . 1 1 1 1 C H3' H 1 4.503 . . 1 . . . . 27 C H3' . 15331 1 4 . 1 1 1 1 C H4' H 1 4.351 . . 1 . . . . 27 C H4' . 15331 1 5 . 1 1 1 1 C H5 H 1 6.031 . . 1 . . . . 27 C H5 . 15331 1 6 . 1 1 1 1 C H6 H 1 8.145 . . 1 . . . . 27 C H6 . 15331 1 7 . 1 1 2 2 C H1' H 1 5.613 . . 1 . . . . 28 C H1' . 15331 1 8 . 1 1 2 2 C H2' H 1 4.446 . . 1 . . . . 28 C H2' . 15331 1 9 . 1 1 2 2 C H3' H 1 5.623 . . 1 . . . . 28 C H3' . 15331 1 10 . 1 1 2 2 C H4' H 1 4.450 . . 1 . . . . 28 C H4' . 15331 1 11 . 1 1 2 2 C H5 H 1 5.632 . . 1 . . . . 28 C H5 . 15331 1 12 . 1 1 2 2 C H6 H 1 8.053 . . 1 . . . . 28 C H6 . 15331 1 13 . 1 1 2 2 C H41 H 1 7.112 . . 1 . . . . 28 C H41 . 15331 1 14 . 1 1 2 2 C H42 H 1 8.774 . . 1 . . . . 28 C H42 . 15331 1 15 . 1 1 3 3 U H1' H 1 5.552 . . 1 . . . . 29 U H1' . 15331 1 16 . 1 1 3 3 U H2' H 1 4.551 . . 1 . . . . 29 U H2' . 15331 1 17 . 1 1 3 3 U H3 H 1 14.11 . . 1 . . . . 29 U H3 . 15331 1 18 . 1 1 3 3 U H3' H 1 4.455 . . 1 . . . . 29 U H3' . 15331 1 19 . 1 1 3 3 U H4' H 1 4.457 . . 1 . . . . 29 U H4' . 15331 1 20 . 1 1 3 3 U H5 H 1 5.654 . . 1 . . . . 29 U H5 . 15331 1 21 . 1 1 3 3 U H5' H 1 4.103 . . 2 . . . . 29 U H5' . 15331 1 22 . 1 1 3 3 U H6 H 1 7.882 . . 1 . . . . 29 U H6 . 15331 1 23 . 1 1 4 4 C H1' H 1 5.532 . . 1 . . . . 30 C H1' . 15331 1 24 . 1 1 4 4 C H2' H 1 4.324 . . 1 . . . . 30 C H2' . 15331 1 25 . 1 1 4 4 C H3' H 1 4.435 . . 1 . . . . 30 C H3' . 15331 1 26 . 1 1 4 4 C H4' H 1 4.314 . . 1 . . . . 30 C H4' . 15331 1 27 . 1 1 4 4 C H5 H 1 5.652 . . 1 . . . . 30 C H5 . 15331 1 28 . 1 1 4 4 C H6 H 1 7.882 . . 1 . . . . 30 C H6 . 15331 1 29 . 1 1 4 4 C H41 H 1 7.020 . . 1 . . . . 30 C H41 . 15331 1 30 . 1 1 4 4 C H42 H 1 8.382 . . 1 . . . . 30 C H42 . 15331 1 31 . 1 1 5 5 C H1' H 1 5.528 . . 1 . . . . 31 C H1' . 15331 1 32 . 1 1 5 5 C H2' H 1 4.502 . . 1 . . . . 31 C H2' . 15331 1 33 . 1 1 5 5 C H3' H 1 4.352 . . 1 . . . . 31 C H3' . 15331 1 34 . 1 1 5 5 C H4' H 1 4.345 . . 1 . . . . 31 C H4' . 15331 1 35 . 1 1 5 5 C H5 H 1 5.520 . . 1 . . . . 31 C H5 . 15331 1 36 . 1 1 5 5 C H6 H 1 7.512 . . 1 . . . . 31 C H6 . 15331 1 37 . 1 1 5 5 C H41 H 1 7.032 . . 1 . . . . 31 C H41 . 15331 1 38 . 1 1 5 5 C H42 H 1 8.292 . . 1 . . . . 31 C H42 . 15331 1 39 . 1 1 6 6 C H1' H 1 5.697 . . 1 . . . . 32 C H1' . 15331 1 40 . 1 1 6 6 C H2' H 1 4.354 . . 1 . . . . 32 C H2' . 15331 1 41 . 1 1 6 6 C H3' H 1 4.483 . . 1 . . . . 32 C H3' . 15331 1 42 . 1 1 6 6 C H4' H 1 4.461 . . 1 . . . . 32 C H4' . 15331 1 43 . 1 1 6 6 C H5 H 1 5.745 . . 1 . . . . 32 C H5 . 15331 1 44 . 1 1 6 6 C H6 H 1 7.794 . . 1 . . . . 32 C H6 . 15331 1 45 . 1 1 7 7 U H1' H 1 5.593 . . 1 . . . . 33 U H1' . 15331 1 46 . 1 1 7 7 U H2' H 1 4.062 . . 1 . . . . 33 U H2' . 15331 1 47 . 1 1 7 7 U H3' H 1 4.504 . . 1 . . . . 33 U H3' . 15331 1 48 . 1 1 7 7 U H4' H 1 4.349 . . 1 . . . . 33 U H4' . 15331 1 49 . 1 1 7 7 U H5 H 1 5.607 . . 1 . . . . 33 U H5 . 15331 1 50 . 1 1 7 7 U H6 H 1 7.592 . . 1 . . . . 33 U H6 . 15331 1 51 . 1 1 8 8 CMO H1' H 1 5.396 . . 1 . . . . 34 C H1' . 15331 1 52 . 1 1 8 8 CMO H2' H 1 4.643 . . 1 . . . . 34 C H2' . 15331 1 53 . 1 1 8 8 CMO H3' H 1 4.675 . . 1 . . . . 34 C H3' . 15331 1 54 . 1 1 8 8 CMO H4' H 1 4.286 . . 1 . . . . 34 C H4' . 15331 1 55 . 1 1 8 8 CMO H7 H 1 4.292 . . 2 . . . . 34 C H7 . 15331 1 56 . 1 1 8 8 CMO H5' H 1 4.197 . . 2 . . . . 34 C H5' . 15331 1 57 . 1 1 8 8 CMO H5'' H 1 4.398 . . 2 . . . . 34 C H5'' . 15331 1 58 . 1 1 8 8 CMO H6 H 1 7.316 . . 1 . . . . 34 C H6 . 15331 1 59 . 1 1 9 9 A H1' H 1 5.890 . . 1 . . . . 35 A H1' . 15331 1 60 . 1 1 9 9 A H2 H 1 7.865 . . 1 . . . . 35 A H2 . 15331 1 61 . 1 1 9 9 A H2' H 1 4.505 . . 1 . . . . 35 A H2' . 15331 1 62 . 1 1 9 9 A H3' H 1 4.364 . . 1 . . . . 35 A H3' . 15331 1 63 . 1 1 9 9 A H4' H 1 4.268 . . 1 . . . . 35 A H4' . 15331 1 64 . 1 1 9 9 A H8 H 1 8.162 . . 1 . . . . 35 A H8 . 15331 1 65 . 1 1 10 10 C H1' H 1 5.421 . . 1 . . . . 36 C H1' . 15331 1 66 . 1 1 10 10 C H2' H 1 4.437 . . 1 . . . . 36 C H2' . 15331 1 67 . 1 1 10 10 C H3' H 1 4.369 . . 1 . . . . 36 C H3' . 15331 1 68 . 1 1 10 10 C H4' H 1 4.534 . . 1 . . . . 36 C H4' . 15331 1 69 . 1 1 10 10 C H5 H 1 5.385 . . 1 . . . . 36 C H5 . 15331 1 70 . 1 1 10 10 C H6 H 1 7.282 . . 1 . . . . 36 C H6 . 15331 1 71 . 1 1 11 11 6MZ H1' H 1 5.757 . . 1 . . . . 37 6MZ H1' . 15331 1 72 . 1 1 11 11 6MZ H2' H 1 4.426 . . 1 . . . . 37 6MZ H2' . 15331 1 73 . 1 1 11 11 6MZ H3' H 1 4.342 . . 1 . . . . 37 6MZ H3' . 15331 1 74 . 1 1 11 11 6MZ H4' H 1 4.338 . . 1 . . . . 37 6MZ H4' . 15331 1 75 . 1 1 11 11 6MZ H2 H 1 7.702 . . 1 . . . . 37 6MZ H2 . 15331 1 76 . 1 1 11 11 6MZ H8 H 1 7.975 . . 1 . . . . 37 6MZ H8 . 15331 1 77 . 1 1 11 11 6MZ H71 H 1 2.532 . . 2 . . . . 37 6MZ H71 . 15331 1 78 . 1 1 11 11 6MZ H72 H 1 2.532 . . 2 . . . . 37 6MZ H72 . 15331 1 79 . 1 1 11 11 6MZ H73 H 1 2.532 . . 2 . . . . 37 6MZ H73 . 15331 1 80 . 1 1 12 12 A H1' H 1 5.603 . . 1 . . . . 38 A H1' . 15331 1 81 . 1 1 12 12 A H2 H 1 7.922 . . 1 . . . . 38 A H2 . 15331 1 82 . 1 1 12 12 A H2' H 1 4.501 . . 1 . . . . 38 A H2' . 15331 1 83 . 1 1 12 12 A H3' H 1 4.376 . . 1 . . . . 38 A H3' . 15331 1 84 . 1 1 12 12 A H4' H 1 4.325 . . 1 . . . . 38 A H4' . 15331 1 85 . 1 1 12 12 A H5' H 1 4.202 . . 2 . . . . 38 A H5' . 15331 1 86 . 1 1 12 12 A H5'' H 1 4.197 . . 2 . . . . 38 A H5'' . 15331 1 87 . 1 1 12 12 A H8 H 1 7.766 . . 1 . . . . 38 A H8 . 15331 1 88 . 1 1 13 13 G H1 H 1 12.63 . . 1 . . . . 39 G H1 . 15331 1 89 . 1 1 13 13 G H1' H 1 4.964 . . 1 . . . . 39 G H1' . 15331 1 90 . 1 1 13 13 G H2' H 1 4.475 . . 1 . . . . 39 G H2' . 15331 1 91 . 1 1 13 13 G H3' H 1 4.342 . . 1 . . . . 39 G H3' . 15331 1 92 . 1 1 13 13 G H8 H 1 6.942 . . 1 . . . . 39 G H8 . 15331 1 93 . 1 1 13 13 G H21 H 1 6.222 . . 1 . . . . 39 G H21 . 15331 1 94 . 1 1 13 13 G H22 H 1 8.282 . . 1 . . . . 39 G H22 . 15331 1 95 . 1 1 14 14 G H1 H 1 12.45 . . 1 . . . . 40 G H1 . 15331 1 96 . 1 1 14 14 G H1' H 1 5.743 . . 1 . . . . 40 G H1' . 15331 1 97 . 1 1 14 14 G H2' H 1 4.537 . . 1 . . . . 40 G H2' . 15331 1 98 . 1 1 14 14 G H3' H 1 4.569 . . 1 . . . . 40 G H3' . 15331 1 99 . 1 1 14 14 G H8 H 1 7.162 . . 1 . . . . 40 G H8 . 15331 1 100 . 1 1 14 14 G H21 H 1 5.946 . . 1 . . . . 40 G H21 . 15331 1 101 . 1 1 14 14 G H22 H 1 8.049 . . 1 . . . . 40 G H22 . 15331 1 102 . 1 1 15 15 A H1' H 1 5.946 . . 1 . . . . 41 A H1' . 15331 1 103 . 1 1 15 15 A H2 H 1 7.492 . . 1 . . . . 41 A H2 . 15331 1 104 . 1 1 15 15 A H2' H 1 4.464 . . 1 . . . . 41 A H2' . 15331 1 105 . 1 1 15 15 A H3' H 1 4.535 . . 1 . . . . 41 A H3' . 15331 1 106 . 1 1 15 15 A H8 H 1 7.671 . . 1 . . . . 41 A H8 . 15331 1 107 . 1 1 15 15 A H61 H 1 7.868 . . 1 . . . . 41 A H61 . 15331 1 108 . 1 1 15 15 A H62 H 1 6.652 . . 1 . . . . 41 A H62 . 15331 1 109 . 1 1 16 16 G H1 H 1 13.17 . . 1 . . . . 42 G H1 . 15331 1 110 . 1 1 16 16 G H1' H 1 5.538 . . 1 . . . . 42 G H1' . 15331 1 111 . 1 1 16 16 G H2' H 1 4.455 . . 1 . . . . 42 G H2' . 15331 1 112 . 1 1 16 16 G H3' H 1 4.288 . . 1 . . . . 42 G H3' . 15331 1 113 . 1 1 16 16 G H8 H 1 6.985 . . 1 . . . . 42 G H8 . 15331 1 114 . 1 1 16 16 G H21 H 1 6.127 . . 1 . . . . 42 G H21 . 15331 1 115 . 1 1 16 16 G H22 H 1 8.531 . . 1 . . . . 42 G H22 . 15331 1 116 . 1 1 17 17 G H1 H 1 13.45 . . 1 . . . . 43 G H1 . 15331 1 117 . 1 1 17 17 G H1' H 1 5.842 . . 1 . . . . 43 G H1' . 15331 1 118 . 1 1 17 17 G H2' H 1 4.054 . . 1 . . . . 43 G H2' . 15331 1 119 . 1 1 17 17 G H3' H 1 4.182 . . 1 . . . . 43 G H3' . 15331 1 120 . 1 1 17 17 G H5' H 1 3.980 . . 2 . . . . 43 G H5' . 15331 1 121 . 1 1 17 17 G H5'' H 1 4.001 . . 1 . . . . 43 G H5'' . 15331 1 122 . 1 1 17 17 G H8 H 1 7.260 . . 1 . . . . 43 G H8 . 15331 1 stop_ save_