data_19873 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19873 _Entry.Title ; D loop of tRNA(Met) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-25 _Entry.Accession_date 2014-03-25 _Entry.Last_release_date 2015-04-13 _Entry.Original_release_date 2015-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Lescrinier Eveline . . . 19873 2 Dyubankova Natala . . . 19873 3 Herdewijn Piet . . . 19873 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' . 19873 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'D arm' . 19873 tRNA . 19873 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19873 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 94 19873 '1H chemical shifts' 110 19873 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-04-13 . original BMRB . 19873 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MN0 'BMRB Entry Tracking System' 19873 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19873 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25815904 _Citation.Full_citation . _Citation.Title ; Contribution of dihydrouridine in folding of the D-arm in tRNA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Org. Biomol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2015 _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 Lescrinier Eveline . . . 19873 1 2 Dyubankova Natalia . . . 19873 1 3 Herdewijn Piet . . . 19873 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19873 _Assembly.ID 1 _Assembly.Name 'D-arm of tRNA(Met)' _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 'D-arm of tRNA(Met)' 1 $D_arm_tRNA(Met) A . yes native no no . . . 19873 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_D_arm_tRNA(Met) _Entity.Sf_category entity _Entity.Sf_framecode D_arm_tRNA(Met) _Entity.Entry_ID 19873 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name D_arm_tRNA(Met) _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 ; GGAGAGXGGAACUCCC ; _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 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . G . 19873 1 2 . G . 19873 1 3 . A . 19873 1 4 . G . 19873 1 5 . A . 19873 1 6 . G . 19873 1 7 . H2U . 19873 1 8 . G . 19873 1 9 . G . 19873 1 10 . A . 19873 1 11 . A . 19873 1 12 . C . 19873 1 13 . U . 19873 1 14 . C . 19873 1 15 . C . 19873 1 16 . C . 19873 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 19873 1 . G 2 2 19873 1 . A 3 3 19873 1 . G 4 4 19873 1 . A 5 5 19873 1 . G 6 6 19873 1 . H2U 7 7 19873 1 . G 8 8 19873 1 . G 9 9 19873 1 . A 10 10 19873 1 . A 11 11 19873 1 . C 12 12 19873 1 . U 13 13 19873 1 . C 14 14 19873 1 . C 15 15 19873 1 . C 16 16 19873 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 19873 _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 $D_arm_tRNA(Met) . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 19873 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 19873 _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 $D_arm_tRNA(Met) . 'chemical synthesis' . . . . . . . . . . . . . . . . 19873 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_H2U _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_H2U _Chem_comp.Entry_ID 19873 _Chem_comp.ID H2U _Chem_comp.Provenance PDB _Chem_comp.Name 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code H2U _Chem_comp.PDB_code H2U _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 DHU _Chem_comp.One_letter_code U _Chem_comp.Three_letter_code H2U _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/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 U _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H15 N2 O9 P' _Chem_comp.Formula_weight 326.197 _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 1EVV _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 19873 H2U C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19873 H2U ; InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; InChI InChI 1.03 19873 H2U NBWDKGJHOHJBRJ-XVFCMESISA-N InChIKey InChI 1.03 19873 H2U O=C1N(CCC(=O)N1)C2OC(C(O)C2O)COP(=O)(O)O SMILES ACDLabs 10.04 19873 H2U O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 19873 H2U O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2CCC(=O)NC2=O SMILES CACTVS 3.341 19873 H2U stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "5'-uridylic acid" 'SYSTEMATIC NAME' ACDLabs 10.04 19873 H2U '[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19873 H2U stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P P P P . P . . N 0 . . . 1 no no . . . . 51.151 . 5.354 . 35.144 . -1.087 0.031 -3.989 1 . 19873 H2U OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 50.015 . 6.307 . 35.028 . -1.678 -1.272 -3.613 2 . 19873 H2U OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . 50.991 . 4.140 . 35.990 . -2.235 0.986 -4.593 3 . 19873 H2U OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 51.554 . 4.962 . 33.633 . 0.058 -0.197 -5.097 4 . 19873 H2U O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 52.416 . 6.210 . 35.629 . -0.444 0.725 -2.687 5 . 19873 H2U C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 52.757 . 7.421 . 34.931 . 0.561 -0.164 -2.199 6 . 19873 H2U C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 54.234 . 7.735 . 35.065 . 1.216 0.437 -0.955 7 . 19873 H2U O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 54.537 . 7.945 . 36.462 . 0.236 0.615 0.093 8 . 19873 H2U C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 55.177 . 6.613 . 34.675 . 2.255 -0.538 -0.359 9 . 19873 H2U O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 56.463 . 7.129 . 34.246 . 3.574 -0.183 -0.778 10 . 19873 H2U C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 54.924 . 6.715 . 37.047 . 0.997 0.702 1.318 11 . 19873 H2U C2' C2' C2' C2* . C . . R 0 . . . 1 no no . . . . 55.101 . 5.705 . 35.904 . 2.107 -0.361 1.168 12 . 19873 H2U O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 56.186 . 4.822 . 36.085 . 3.331 0.104 1.739 13 . 19873 H2U N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 53.888 . 6.348 . 38.024 . 0.148 0.394 2.471 14 . 19873 H2U C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 53.373 . 7.374 . 38.806 . -0.524 -0.766 2.507 15 . 19873 H2U O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 53.623 . 8.548 . 38.592 . -0.332 -1.590 1.633 16 . 19873 H2U N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 52.563 . 6.991 . 39.847 . -1.397 -1.045 3.489 17 . 19873 H2U C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 52.231 . 5.711 . 40.243 . -1.818 -0.085 4.333 18 . 19873 H2U O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 51.468 . 5.557 . 41.200 . -2.546 -0.368 5.260 19 . 19873 H2U C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 53.005 . 4.617 . 39.555 . -1.384 1.343 4.125 20 . 19873 H2U C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 53.410 . 4.957 . 38.147 . 0.040 1.360 3.566 21 . 19873 H2U HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 51.716 . 3.531 . 36.064 . -2.593 0.534 -5.370 22 . 19873 H2U HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 52.279 . 4.353 . 33.707 . 0.415 0.674 -5.313 23 . 19873 H2U H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 52.442 . 7.380 . 33.862 . 1.317 -0.316 -2.970 24 . 19873 H2U H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 52.124 . 8.277 . 35.263 . 0.106 -1.121 -1.943 25 . 19873 H2U H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 54.389 . 8.607 . 34.388 . 1.688 1.389 -1.198 26 . 19873 H2U H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 54.921 . 6.017 . 33.767 . 2.026 -1.563 -0.649 27 . 19873 H2U HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no yes . . . . 57.053 . 6.426 . 34.001 . 4.180 -0.805 -0.353 28 . 19873 H2U H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 55.891 . 6.758 . 37.600 . 1.435 1.694 1.423 29 . 19873 H2U H2' H2' H2' H2* . H . . N 0 . . . 1 no no . . . . 54.269 . 4.966 . 35.822 . 1.803 -1.299 1.633 30 . 19873 H2U HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 no no . . . . 56.138 . 4.258 . 36.848 . 3.998 -0.572 1.562 31 . 19873 H2U HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 52.158 . 7.751 . 40.393 . -1.731 -1.950 3.591 32 . 19873 H2U H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 53.894 . 4.323 . 40.160 . -1.408 1.874 5.076 33 . 19873 H2U H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 52.437 . 3.657 . 39.580 . -2.057 1.829 3.419 34 . 19873 H2U H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 52.582 . 4.749 . 37.428 . 0.743 1.094 4.356 35 . 19873 H2U H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 54.166 . 4.235 . 37.759 . 0.273 2.358 3.194 36 . 19873 H2U stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P OP1 no N 1 . 19873 H2U 2 . SING P OP2 no N 2 . 19873 H2U 3 . SING P OP3 no N 3 . 19873 H2U 4 . SING P O5' no N 4 . 19873 H2U 5 . SING OP2 HOP2 no N 5 . 19873 H2U 6 . SING OP3 HOP3 no N 6 . 19873 H2U 7 . SING O5' C5' no N 7 . 19873 H2U 8 . SING C5' C4' no N 8 . 19873 H2U 9 . SING C5' H5' no N 9 . 19873 H2U 10 . SING C5' H5'' no N 10 . 19873 H2U 11 . SING C4' O4' no N 11 . 19873 H2U 12 . SING C4' C3' no N 12 . 19873 H2U 13 . SING C4' H4' no N 13 . 19873 H2U 14 . SING O4' C1' no N 14 . 19873 H2U 15 . SING C3' O3' no N 15 . 19873 H2U 16 . SING C3' C2' no N 16 . 19873 H2U 17 . SING C3' H3' no N 17 . 19873 H2U 18 . SING O3' HO3' no N 18 . 19873 H2U 19 . SING C1' C2' no N 19 . 19873 H2U 20 . SING C1' N1 no N 20 . 19873 H2U 21 . SING C1' H1' no N 21 . 19873 H2U 22 . SING C2' O2' no N 22 . 19873 H2U 23 . SING C2' H2' no N 23 . 19873 H2U 24 . SING O2' HO2' no N 24 . 19873 H2U 25 . SING N1 C2 no N 25 . 19873 H2U 26 . SING N1 C6 no N 26 . 19873 H2U 27 . DOUB C2 O2 no N 27 . 19873 H2U 28 . SING C2 N3 no N 28 . 19873 H2U 29 . SING N3 C4 no N 29 . 19873 H2U 30 . SING N3 HN3 no N 30 . 19873 H2U 31 . DOUB C4 O4 no N 31 . 19873 H2U 32 . SING C4 C5 no N 32 . 19873 H2U 33 . SING C5 C6 no N 33 . 19873 H2U 34 . SING C5 H51 no N 34 . 19873 H2U 35 . SING C5 H52 no N 35 . 19873 H2U 36 . SING C6 H61 no N 36 . 19873 H2U 37 . SING C6 H62 no N 37 . 19873 H2U stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19873 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'D arm tRNA(Met)' 'natural abundance' . . 1 $D_arm_tRNA(Met) . . 1 . . mM 0.5 . . . 19873 1 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19873 1 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 19873 _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 . pH 19873 1 pressure 1 . atm 19873 1 temperature 298 . K 19873 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19873 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19873 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19873 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19873 _Software.ID 2 _Software.Name X-PLOR_NIH _Software.Version 3.851 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19873 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19873 2 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 19873 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19873 _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 . 600 . . . 19873 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 19873 _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 . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19873 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19873 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19873 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19873 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 19873 _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 C 13 water protons . . . . ppm 4.7 internal indirect 0.251449530 . . . . . . . . . 19873 1 H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 19873 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 19873 _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 DQF-COSY' . . . 19873 1 2 '2D 1H-13C HSQC aliphatic' . . . 19873 1 3 '2D 1H-13C HSQC aromatic' . . . 19873 1 4 '2D 1H-1H NOESY' . . . 19873 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 G H2' H 1 4.761 0.02 . 1 . . . A 1 G H2' . 19873 1 2 . 1 1 1 1 G H3' H 1 4.436 0.02 . 1 . . . A 1 G H3' . 19873 1 3 . 1 1 1 1 G H4' H 1 4.209 0.02 . 1 . . . A 1 G H4' . 19873 1 4 . 1 1 1 1 G H5' H 1 3.891 0.02 . 2 . . . A 1 G H5' . 19873 1 5 . 1 1 1 1 G H5'' H 1 3.802 0.02 . 2 . . . A 1 G H5'' . 19873 1 6 . 1 1 1 1 G H8 H 1 7.847 0.02 . 1 . . . A 1 G H8 . 19873 1 7 . 1 1 1 1 G C2' C 13 72.339 0.30 . 1 . . . A 1 G C2' . 19873 1 8 . 1 1 1 1 G C3' C 13 71.154 0.30 . 1 . . . A 1 G C3' . 19873 1 9 . 1 1 1 1 G C4' C 13 81.690 0.30 . 1 . . . A 1 G C4' . 19873 1 10 . 1 1 1 1 G C5' C 13 59.630 0.30 . 1 . . . A 1 G C5' . 19873 1 11 . 1 1 1 1 G C8 C 13 135.790 0.30 . 1 . . . A 1 G C8 . 19873 1 12 . 1 1 2 2 G H1' H 1 5.785 0.02 . 1 . . . A 2 G H1' . 19873 1 13 . 1 1 2 2 G H2' H 1 4.574 0.02 . 1 . . . A 2 G H2' . 19873 1 14 . 1 1 2 2 G H3' H 1 4.449 0.02 . 1 . . . A 2 G H3' . 19873 1 15 . 1 1 2 2 G H4' H 1 4.415 0.02 . 1 . . . A 2 G H4' . 19873 1 16 . 1 1 2 2 G H5' H 1 4.469 0.02 . 2 . . . A 2 G H5' . 19873 1 17 . 1 1 2 2 G H5'' H 1 4.069 0.02 . 2 . . . A 2 G H5'' . 19873 1 18 . 1 1 2 2 G H8 H 1 7.373 0.02 . 1 . . . A 2 G H8 . 19873 1 19 . 1 1 2 2 G C1' C 13 90.160 0.30 . 1 . . . A 2 G C1' . 19873 1 20 . 1 1 2 2 G C2' C 13 72.684 0.30 . 1 . . . A 2 G C2' . 19873 1 21 . 1 1 2 2 G C3' C 13 71.204 0.30 . 1 . . . A 2 G C3' . 19873 1 22 . 1 1 2 2 G C5' C 13 62.240 0.30 . 1 . . . A 2 G C5' . 19873 1 23 . 1 1 2 2 G C8 C 13 133.790 0.30 . 1 . . . A 2 G C8 . 19873 1 24 . 1 1 3 3 A H1' H 1 5.860 0.02 . 1 . . . A 3 A H1' . 19873 1 25 . 1 1 3 3 A H2 H 1 7.310 0.02 . 1 . . . A 3 A H2 . 19873 1 26 . 1 1 3 3 A H2' H 1 4.533 0.02 . 1 . . . A 3 A H2' . 19873 1 27 . 1 1 3 3 A H3' H 1 4.562 0.02 . 1 . . . A 3 A H3' . 19873 1 28 . 1 1 3 3 A H4' H 1 4.422 0.02 . 1 . . . A 3 A H4' . 19873 1 29 . 1 1 3 3 A H8 H 1 7.585 0.02 . 1 . . . A 3 A H8 . 19873 1 30 . 1 1 3 3 A C1' C 13 90.210 0.30 . 1 . . . A 3 A C1' . 19873 1 31 . 1 1 3 3 A C2 C 13 150.380 0.30 . 1 . . . A 3 A C2 . 19873 1 32 . 1 1 3 3 A C2' C 13 72.915 0.30 . 1 . . . A 3 A C2' . 19873 1 33 . 1 1 3 3 A C3' C 13 69.872 0.30 . 1 . . . A 3 A C3' . 19873 1 34 . 1 1 3 3 A C4' C 13 79.262 0.30 . 1 . . . A 3 A C4' . 19873 1 35 . 1 1 3 3 A C8 C 13 136.340 0.30 . 1 . . . A 3 A C8 . 19873 1 36 . 1 1 4 4 G H1' H 1 5.469 0.02 . 1 . . . A 4 G H1' . 19873 1 37 . 1 1 4 4 G H2' H 1 4.277 0.02 . 1 . . . A 4 G H2' . 19873 1 38 . 1 1 4 4 G H3' H 1 4.363 0.02 . 1 . . . A 4 G H3' . 19873 1 39 . 1 1 4 4 G H4' H 1 4.363 0.02 . 1 . . . A 4 G H4' . 19873 1 40 . 1 1 4 4 G H5' H 1 4.372 0.02 . 2 . . . A 4 G H5' . 19873 1 41 . 1 1 4 4 G H5'' H 1 3.964 0.02 . 2 . . . A 4 G H5'' . 19873 1 42 . 1 1 4 4 G H8 H 1 6.922 0.02 . 1 . . . A 4 G H8 . 19873 1 43 . 1 1 4 4 G C1' C 13 89.939 0.30 . 1 . . . A 4 G C1' . 19873 1 44 . 1 1 4 4 G C2' C 13 72.892 0.30 . 1 . . . A 4 G C2' . 19873 1 45 . 1 1 4 4 G C3' C 13 70.064 0.30 . 1 . . . A 4 G C3' . 19873 1 46 . 1 1 4 4 G C4' C 13 79.640 0.30 . 1 . . . A 4 G C4' . 19873 1 47 . 1 1 4 4 G C5' C 13 62.844 0.30 . 1 . . . A 4 G C5' . 19873 1 48 . 1 1 4 4 G C8 C 13 133.092 0.30 . 1 . . . A 4 G C8 . 19873 1 49 . 1 1 5 5 A H1' H 1 5.690 0.02 . 1 . . . A 5 A H1' . 19873 1 50 . 1 1 5 5 A H2 H 1 7.908 0.02 . 1 . . . A 5 A H2 . 19873 1 51 . 1 1 5 5 A H2' H 1 4.283 0.02 . 1 . . . A 5 A H2' . 19873 1 52 . 1 1 5 5 A H3' H 1 4.559 0.02 . 1 . . . A 5 A H3' . 19873 1 53 . 1 1 5 5 A H4' H 1 4.313 0.02 . 1 . . . A 5 A H4' . 19873 1 54 . 1 1 5 5 A H5' H 1 4.026 0.02 . 2 . . . A 5 A H5' . 19873 1 55 . 1 1 5 5 A H5'' H 1 4.286 0.02 . 2 . . . A 5 A H5'' . 19873 1 56 . 1 1 5 5 A H8 H 1 7.698 0.02 . 1 . . . A 5 A H8 . 19873 1 57 . 1 1 5 5 A C1' C 13 89.240 0.30 . 1 . . . A 5 A C1' . 19873 1 58 . 1 1 5 5 A C2 C 13 152.378 0.30 . 1 . . . A 5 A C2 . 19873 1 59 . 1 1 5 5 A C2' C 13 73.173 0.30 . 1 . . . A 5 A C2' . 19873 1 60 . 1 1 5 5 A C3' C 13 71.082 0.30 . 1 . . . A 5 A C3' . 19873 1 61 . 1 1 5 5 A C4' C 13 80.293 0.30 . 1 . . . A 5 A C4' . 19873 1 62 . 1 1 5 5 A C5' C 13 62.663 0.30 . 1 . . . A 5 A C5' . 19873 1 63 . 1 1 5 5 A C8 C 13 136.828 0.30 . 1 . . . A 5 A C8 . 19873 1 64 . 1 1 6 6 G H1' H 1 5.428 0.02 . 1 . . . A 6 G H1' . 19873 1 65 . 1 1 6 6 G H2' H 1 4.441 0.02 . 1 . . . A 6 G H2' . 19873 1 66 . 1 1 6 6 G H3' H 1 4.556 0.02 . 1 . . . A 6 G H3' . 19873 1 67 . 1 1 6 6 G H4' H 1 4.266 0.02 . 1 . . . A 6 G H4' . 19873 1 68 . 1 1 6 6 G H5' H 1 4.218 0.02 . 2 . . . A 6 G H5' . 19873 1 69 . 1 1 6 6 G H5'' H 1 3.991 0.02 . 2 . . . A 6 G H5'' . 19873 1 70 . 1 1 6 6 G H8 H 1 7.522 0.02 . 1 . . . A 6 G H8 . 19873 1 71 . 1 1 6 6 G C1' C 13 87.428 0.30 . 1 . . . A 6 G C1' . 19873 1 72 . 1 1 6 6 G C2' C 13 72.632 0.30 . 1 . . . A 6 G C2' . 19873 1 73 . 1 1 6 6 G C3' C 13 73.439 0.30 . 1 . . . A 6 G C3' . 19873 1 74 . 1 1 6 6 G C4' C 13 81.840 0.30 . 1 . . . A 6 G C4' . 19873 1 75 . 1 1 6 6 G C5' C 13 63.940 0.30 . 1 . . . A 6 G C5' . 19873 1 76 . 1 1 6 6 G C8 C 13 136.142 0.30 . 1 . . . A 6 G C8 . 19873 1 77 . 1 1 7 7 H2U C1' C 13 86.007 0.30 . 1 . . . A 7 H2U C1' . 19873 1 78 . 1 1 7 7 H2U C2' C 13 69.138 0.30 . 1 . . . A 7 H2U C2' . 19873 1 79 . 1 1 7 7 H2U C3' C 13 74.946 0.30 . 1 . . . A 7 H2U C3' . 19873 1 80 . 1 1 7 7 H2U C4' C 13 81.380 0.30 . 1 . . . A 7 H2U C4' . 19873 1 81 . 1 1 7 7 H2U C5' C 13 65.310 0.30 . 1 . . . A 7 H2U C5' . 19873 1 82 . 1 1 7 7 H2U H1' H 1 5.587 0.02 . 1 . . . A 7 H2U H1' . 19873 1 83 . 1 1 7 7 H2U H2' H 1 3.978 0.02 . 1 . . . A 7 H2U H2' . 19873 1 84 . 1 1 7 7 H2U H3' H 1 4.265 0.02 . 1 . . . A 7 H2U H3' . 19873 1 85 . 1 1 7 7 H2U H4' H 1 4.021 0.02 . 1 . . . A 7 H2U H4' . 19873 1 86 . 1 1 7 7 H2U H5' H 1 3.758 0.02 . 2 . . . A 7 H2U H5' . 19873 1 87 . 1 1 7 7 H2U H5'' H 1 3.685 0.02 . 2 . . . A 7 H2U H5'' . 19873 1 88 . 1 1 7 7 H2U H51 H 1 2.450 0.02 . 2 . . . A 7 H2U H51 . 19873 1 89 . 1 1 7 7 H2U H61 H 1 3.233 0.02 . 2 . . . A 7 H2U H61 . 19873 1 90 . 1 1 8 8 G H1' H 1 5.494 0.02 . 1 . . . A 8 G H1' . 19873 1 91 . 1 1 8 8 G H2' H 1 4.619 0.02 . 1 . . . A 8 G H2' . 19873 1 92 . 1 1 8 8 G H3' H 1 4.644 0.02 . 1 . . . A 8 G H3' . 19873 1 93 . 1 1 8 8 G H4' H 1 4.134 0.02 . 1 . . . A 8 G H4' . 19873 1 94 . 1 1 8 8 G H5' H 1 3.897 0.02 . 2 . . . A 8 G H5' . 19873 1 95 . 1 1 8 8 G H8 H 1 7.661 0.02 . 1 . . . A 8 G H8 . 19873 1 96 . 1 1 8 8 G C1' C 13 82.254 0.30 . 1 . . . A 8 G C1' . 19873 1 97 . 1 1 8 8 G C2' C 13 72.559 0.30 . 1 . . . A 8 G C2' . 19873 1 98 . 1 1 8 8 G C3' C 13 74.588 0.30 . 1 . . . A 8 G C3' . 19873 1 99 . 1 1 8 8 G C4' C 13 82.360 0.30 . 1 . . . A 8 G C4' . 19873 1 100 . 1 1 8 8 G C5' C 13 65.110 0.30 . 1 . . . A 8 G C5' . 19873 1 101 . 1 1 8 8 G C8 C 13 137.241 0.30 . 1 . . . A 8 G C8 . 19873 1 102 . 1 1 9 9 G H1' H 1 5.594 0.02 . 1 . . . A 9 G H1' . 19873 1 103 . 1 1 9 9 G H2' H 1 4.682 0.02 . 1 . . . A 9 G H2' . 19873 1 104 . 1 1 9 9 G H3' H 1 4.728 0.02 . 1 . . . A 9 G H3' . 19873 1 105 . 1 1 9 9 G H4' H 1 4.386 0.02 . 1 . . . A 9 G H4' . 19873 1 106 . 1 1 9 9 G H5' H 1 4.128 0.02 . 2 . . . A 9 G H5' . 19873 1 107 . 1 1 9 9 G H5'' H 1 4.035 0.02 . 2 . . . A 9 G H5'' . 19873 1 108 . 1 1 9 9 G H8 H 1 7.803 0.02 . 1 . . . A 9 G H8 . 19873 1 109 . 1 1 9 9 G C1' C 13 87.414 0.30 . 1 . . . A 9 G C1' . 19873 1 110 . 1 1 9 9 G C2' C 13 72.605 0.30 . 1 . . . A 9 G C2' . 19873 1 111 . 1 1 9 9 G C3' C 13 74.449 0.30 . 1 . . . A 9 G C3' . 19873 1 112 . 1 1 9 9 G C4' C 13 82.348 0.30 . 1 . . . A 9 G C4' . 19873 1 113 . 1 1 9 9 G C5' C 13 65.260 0.30 . 1 . . . A 9 G C5' . 19873 1 114 . 1 1 9 9 G C8 C 13 139.040 0.30 . 1 . . . A 9 G C8 . 19873 1 115 . 1 1 10 10 A H1' H 1 5.773 0.02 . 1 . . . A 10 A H1' . 19873 1 116 . 1 1 10 10 A H2 H 1 7.770 0.02 . 1 . . . A 10 A H2 . 19873 1 117 . 1 1 10 10 A H2' H 1 4.720 0.02 . 1 . . . A 10 A H2' . 19873 1 118 . 1 1 10 10 A H3' H 1 4.554 0.02 . 1 . . . A 10 A H3' . 19873 1 119 . 1 1 10 10 A H4' H 1 4.413 0.02 . 1 . . . A 10 A H4' . 19873 1 120 . 1 1 10 10 A H5' H 1 4.243 0.02 . 2 . . . A 10 A H5' . 19873 1 121 . 1 1 10 10 A H5'' H 1 4.144 0.02 . 2 . . . A 10 A H5'' . 19873 1 122 . 1 1 10 10 A H8 H 1 8.119 0.02 . 1 . . . A 10 A H8 . 19873 1 123 . 1 1 10 10 A C1' C 13 87.873 0.30 . 1 . . . A 10 A C1' . 19873 1 124 . 1 1 10 10 A C2 C 13 151.280 0.30 . 1 . . . A 10 A C2 . 19873 1 125 . 1 1 10 10 A C2' C 13 73.771 0.30 . 1 . . . A 10 A C2' . 19873 1 126 . 1 1 10 10 A C3' C 13 73.274 0.30 . 1 . . . A 10 A C3' . 19873 1 127 . 1 1 10 10 A C4' C 13 82.053 0.30 . 1 . . . A 10 A C4' . 19873 1 128 . 1 1 10 10 A C5' C 13 64.260 0.30 . 1 . . . A 10 A C5' . 19873 1 129 . 1 1 10 10 A C8 C 13 138.629 0.30 . 1 . . . A 10 A C8 . 19873 1 130 . 1 1 11 11 A H1' H 1 5.848 0.02 . 1 . . . A 11 A H1' . 19873 1 131 . 1 1 11 11 A H2 H 1 8.053 0.02 . 1 . . . A 11 A H2 . 19873 1 132 . 1 1 11 11 A H2' H 1 4.715 0.02 . 1 . . . A 11 A H2' . 19873 1 133 . 1 1 11 11 A H3' H 1 4.529 0.02 . 1 . . . A 11 A H3' . 19873 1 134 . 1 1 11 11 A H4' H 1 4.557 0.02 . 1 . . . A 11 A H4' . 19873 1 135 . 1 1 11 11 A H5' H 1 4.325 0.02 . 2 . . . A 11 A H5' . 19873 1 136 . 1 1 11 11 A H5'' H 1 4.165 0.02 . 2 . . . A 11 A H5'' . 19873 1 137 . 1 1 11 11 A H8 H 1 8.172 0.02 . 1 . . . A 11 A H8 . 19873 1 138 . 1 1 11 11 A C1' C 13 87.848 0.30 . 1 . . . A 11 A C1' . 19873 1 139 . 1 1 11 11 A C2 C 13 152.453 0.30 . 1 . . . A 11 A C2 . 19873 1 140 . 1 1 11 11 A C2' C 13 73.305 0.30 . 1 . . . A 11 A C2' . 19873 1 141 . 1 1 11 11 A C3' C 13 69.925 0.30 . 1 . . . A 11 A C3' . 19873 1 142 . 1 1 11 11 A C4' C 13 81.627 0.30 . 1 . . . A 11 A C4' . 19873 1 143 . 1 1 11 11 A C5' C 13 64.600 0.30 . 1 . . . A 11 A C5' . 19873 1 144 . 1 1 11 11 A C8 C 13 138.002 0.30 . 1 . . . A 11 A C8 . 19873 1 145 . 1 1 12 12 C H1' H 1 5.166 0.02 . 1 . . . A 12 C H1' . 19873 1 146 . 1 1 12 12 C H2' H 1 4.266 0.02 . 1 . . . A 12 C H2' . 19873 1 147 . 1 1 12 12 C H3' H 1 4.358 0.02 . 1 . . . A 12 C H3' . 19873 1 148 . 1 1 12 12 C H4' H 1 4.316 0.02 . 1 . . . A 12 C H4' . 19873 1 149 . 1 1 12 12 C H5 H 1 5.700 0.02 . 1 . . . A 12 C H5 . 19873 1 150 . 1 1 12 12 C H5' H 1 4.286 0.02 . 2 . . . A 12 C H5' . 19873 1 151 . 1 1 12 12 C H5'' H 1 4.074 0.02 . 2 . . . A 12 C H5'' . 19873 1 152 . 1 1 12 12 C H6 H 1 7.697 0.02 . 1 . . . A 12 C H6 . 19873 1 153 . 1 1 12 12 C C1' C 13 91.630 0.30 . 1 . . . A 12 C C1' . 19873 1 154 . 1 1 12 12 C C2' C 13 72.388 0.30 . 1 . . . A 12 C C2' . 19873 1 155 . 1 1 12 12 C C3' C 13 70.334 0.30 . 1 . . . A 12 C C3' . 19873 1 156 . 1 1 12 12 C C4' C 13 79.420 0.30 . 1 . . . A 12 C C4' . 19873 1 157 . 1 1 12 12 C C5 C 13 95.550 0.30 . 1 . . . A 12 C C5 . 19873 1 158 . 1 1 12 12 C C5' C 13 62.670 0.30 . 1 . . . A 12 C C5' . 19873 1 159 . 1 1 12 12 C C6 C 13 136.620 0.30 . 1 . . . A 12 C C6 . 19873 1 160 . 1 1 13 13 U H1' H 1 5.433 0.02 . 1 . . . A 13 U H1' . 19873 1 161 . 1 1 13 13 U H2' H 1 4.413 0.02 . 1 . . . A 13 U H2' . 19873 1 162 . 1 1 13 13 U H3' H 1 4.476 0.02 . 1 . . . A 13 U H3' . 19873 1 163 . 1 1 13 13 U H4' H 1 4.359 0.02 . 1 . . . A 13 U H4' . 19873 1 164 . 1 1 13 13 U H5 H 1 5.350 0.02 . 1 . . . A 13 U H5 . 19873 1 165 . 1 1 13 13 U H5' H 1 4.474 0.02 . 2 . . . A 13 U H5' . 19873 1 166 . 1 1 13 13 U H5'' H 1 4.016 0.02 . 2 . . . A 13 U H5'' . 19873 1 167 . 1 1 13 13 U H6 H 1 7.904 0.02 . 1 . . . A 13 U H6 . 19873 1 168 . 1 1 13 13 U C1' C 13 91.043 0.30 . 1 . . . A 13 U C1' . 19873 1 169 . 1 1 13 13 U C2' C 13 72.376 0.30 . 1 . . . A 13 U C2' . 19873 1 170 . 1 1 13 13 U C3' C 13 69.322 0.30 . 1 . . . A 13 U C3' . 19873 1 171 . 1 1 13 13 U C4' C 13 79.349 0.30 . 1 . . . A 13 U C4' . 19873 1 172 . 1 1 13 13 U C5 C 13 100.340 0.30 . 1 . . . A 13 U C5 . 19873 1 173 . 1 1 13 13 U C5' C 13 61.570 0.30 . 1 . . . A 13 U C5' . 19873 1 174 . 1 1 13 13 U C6 C 13 135.654 0.30 . 1 . . . A 13 U C6 . 19873 1 175 . 1 1 14 14 C H1' H 1 5.478 0.02 . 1 . . . A 14 C H1' . 19873 1 176 . 1 1 14 14 C H2' H 1 4.132 0.02 . 1 . . . A 14 C H2' . 19873 1 177 . 1 1 14 14 C H3' H 1 4.393 0.02 . 1 . . . A 14 C H3' . 19873 1 178 . 1 1 14 14 C H4' H 1 4.331 0.02 . 1 . . . A 14 C H4' . 19873 1 179 . 1 1 14 14 C H5 H 1 5.570 0.02 . 1 . . . A 14 C H5 . 19873 1 180 . 1 1 14 14 C H5' H 1 4.458 0.02 . 2 . . . A 14 C H5' . 19873 1 181 . 1 1 14 14 C H5'' H 1 3.987 0.02 . 2 . . . A 14 C H5'' . 19873 1 182 . 1 1 14 14 C H6 H 1 7.901 0.02 . 1 . . . A 14 C H6 . 19873 1 183 . 1 1 14 14 C C1' C 13 91.388 0.30 . 1 . . . A 14 C C1' . 19873 1 184 . 1 1 14 14 C C2' C 13 69.386 0.30 . 1 . . . A 14 C C2' . 19873 1 185 . 1 1 14 14 C C3' C 13 72.917 0.30 . 1 . . . A 14 C C3' . 19873 1 186 . 1 1 14 14 C C4' C 13 79.101 0.30 . 1 . . . A 14 C C4' . 19873 1 187 . 1 1 14 14 C C5 C 13 94.510 0.30 . 1 . . . A 14 C C5 . 19873 1 188 . 1 1 14 14 C C5' C 13 61.977 0.30 . 1 . . . A 14 C C5' . 19873 1 189 . 1 1 14 14 C C6 C 13 139.663 0.30 . 1 . . . A 14 C C6 . 19873 1 190 . 1 1 15 15 C H1' H 1 5.588 0.02 . 1 . . . A 15 C H1' . 19873 1 191 . 1 1 15 15 C H2' H 1 3.926 0.02 . 1 . . . A 15 C H2' . 19873 1 192 . 1 1 15 15 C H3' H 1 3.982 0.02 . 1 . . . A 15 C H3' . 19873 1 193 . 1 1 15 15 C H4' H 1 4.067 0.02 . 1 . . . A 15 C H4' . 19873 1 194 . 1 1 15 15 C H5 H 1 5.389 0.02 . 1 . . . A 15 C H5 . 19873 1 195 . 1 1 15 15 C H5' H 1 4.446 0.02 . 2 . . . A 15 C H5' . 19873 1 196 . 1 1 15 15 C H5'' H 1 3.931 0.02 . 2 . . . A 15 C H5'' . 19873 1 197 . 1 1 15 15 C H6 H 1 7.555 0.02 . 1 . . . A 15 C H6 . 19873 1 198 . 1 1 15 15 C C1' C 13 90.128 0.30 . 1 . . . A 15 C C1' . 19873 1 199 . 1 1 15 15 C C2' C 13 74.670 0.30 . 1 . . . A 15 C C2' . 19873 1 200 . 1 1 15 15 C C3' C 13 69.131 0.30 . 1 . . . A 15 C C3' . 19873 1 201 . 1 1 15 15 C C4' C 13 80.570 0.30 . 1 . . . A 15 C C4' . 19873 1 202 . 1 1 15 15 C C5 C 13 95.289 0.30 . 1 . . . A 15 C C5 . 19873 1 203 . 1 1 15 15 C C5' C 13 62.310 0.30 . 1 . . . A 15 C C5' . 19873 1 204 . 1 1 15 15 C C6 C 13 138.975 0.30 . 1 . . . A 15 C C6 . 19873 1 stop_ save_