data_18079 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18079 _Entry.Title ; UNAC Tetraloops: To What Extent Can They Mimic GNRA Tetraloops ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-11-14 _Entry.Accession_date 2011-11-14 _Entry.Last_release_date 2012-05-22 _Entry.Original_release_date 2012-05-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Q. Zhao . . . 18079 2 H. Huang . . . 18079 3 U. Nagaswamy . . . 18079 4 Y. Xia . . . 18079 5 X. Gao . . . 18079 6 George Fox . E. . 18079 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' . 18079 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . FoxGroup . 18079 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID evolution . 18079 'GNRA tetraloop' . 18079 NMR . 18079 RNA . 18079 structure . 18079 'UMAC tetraloop' . 18079 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18079 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 90 18079 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 . . 2012-05-22 2011-11-14 original author . 18079 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4A4R 'BMRB Entry Tracking System' 18079 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18079 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22605553 _Citation.Full_citation . _Citation.Title 'UNAC tetraloops: to what extent do they mimic GNRA tetraloops?' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full Biopolymers _Citation.Journal_volume 97 _Citation.Journal_issue 8 _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 617 _Citation.Page_last 628 _Citation.Year 2012 _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 Qin Zhao . . . 18079 1 2 Hung-Chung Huang . . . 18079 1 3 Uma Nagaswamy . . . 18079 1 4 Youlin Xia . . . 18079 1 5 Xiaolian Gao . . . 18079 1 6 George Fox . E. . 18079 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18079 _Assembly.ID 1 _Assembly.Name 'UNAC Tetraloops' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 7048.30396 _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 UNAC 1 $UNAC A . yes native no no . . . 18079 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UNAC _Entity.Sf_category entity _Entity.Sf_framecode UNAC _Entity.Entry_ID 18079 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-R(*GP*GP*AP*CP*CP*CP*GP*GP*CP*UP*AP*AP*CP*GP_*CP*UP*GP*GP*GP*UP*CP*C)-3'_ _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 ; XGACCCGGCUAACGCUGGGU CC ; _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 yes _Entity.Nstd_linkage yes _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7048.30396 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes PDB 4A4R . 4A4R . . . . . . . . . . . . . . 18079 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GMP . 18079 1 2 . G . 18079 1 3 . A . 18079 1 4 . C . 18079 1 5 . C . 18079 1 6 . C . 18079 1 7 . G . 18079 1 8 . G . 18079 1 9 . C . 18079 1 10 . U . 18079 1 11 . A . 18079 1 12 . A . 18079 1 13 . C . 18079 1 14 . G . 18079 1 15 . C . 18079 1 16 . U . 18079 1 17 . G . 18079 1 18 . G . 18079 1 19 . G . 18079 1 20 . U . 18079 1 21 . C . 18079 1 22 . C . 18079 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 . GMP 1 1 18079 1 . G 2 2 18079 1 . A 3 3 18079 1 . C 4 4 18079 1 . C 5 5 18079 1 . C 6 6 18079 1 . G 7 7 18079 1 . G 8 8 18079 1 . C 9 9 18079 1 . U 10 10 18079 1 . A 11 11 18079 1 . A 12 12 18079 1 . C 13 13 18079 1 . G 14 14 18079 1 . C 15 15 18079 1 . U 16 16 18079 1 . G 17 17 18079 1 . G 18 18 18079 1 . G 19 19 18079 1 . U 20 20 18079 1 . C 21 21 18079 1 . C 22 22 18079 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 18079 _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 $UNAC . 2238 organism . 'Haloarcula marismortui' 'Haloarcula marismortui' . . Bacteria . Haloarcula marismortui . . . . . . . . . . . . . . . . . . . . . 18079 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 18079 _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 $UNAC . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . n/a . . . . . . . . . 18079 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GMP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GMP _Chem_comp.Entry_ID 18079 _Chem_comp.ID GMP _Chem_comp.Provenance . _Chem_comp.Name GUANOSINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code GMP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GMP _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 . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H13 N5 O5' _Chem_comp.Formula_weight 283.241 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Nov 16 08:53:55 2011 ; _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 c1nc2c(n1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.5.0 18079 GMP c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18079 GMP InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 InChI InChI 1.03 18079 GMP NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 18079 GMP NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](O)[CH]3O SMILES CACTVS 3.341 18079 GMP NYHBQMYGNKIUIF-UUOKFMHZSA-N InChIKey InChI 1.03 18079 GMP O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)CO SMILES ACDLabs 10.04 18079 GMP 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-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18079 GMP guanosine 'SYSTEMATIC NAME' ACDLabs 10.04 18079 GMP 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 O5' . O5' . . O . . N 0 . . . . no no . . . . 31.404 . 62.454 . 13.365 . 4.816 -1.093 1.744 1 . 18079 GMP C5' . C5' . . C . . N 0 . . . . no no . . . . 31.124 . 61.089 . 13.697 . 4.552 -0.417 0.513 2 . 18079 GMP C4' . C4' . . C . . R 0 . . . . no no . . . . 32.124 . 60.123 . 13.050 . 3.303 0.453 0.667 3 . 18079 GMP O4' . O4' . . O . . N 0 . . . . no no . . . . 32.041 . 60.240 . 11.620 . 2.135 -0.374 0.860 4 . 18079 GMP C3' . C3' . . C . . S 0 . . . . no no . . . . 33.573 . 60.490 . 13.373 . 3.025 1.230 -0.638 5 . 18079 GMP O3' . O3' . . O . . N 0 . . . . no no . . . . 33.959 . 59.916 . 14.627 . 3.606 0.556 -1.756 6 . 18079 GMP C2' . C2' . . C . . R 0 . . . . no no . . . . 34.289 . 59.751 . 12.245 . 1.484 1.235 -0.751 7 . 18079 GMP O2' . O2' . . O . . N 0 . . . . no no . . . . 34.283 . 58.339 . 12.480 . 1.066 0.565 -1.942 8 . 18079 GMP C1' . C1' . . C . . R 0 . . . . no no . . . . 33.358 . 60.054 . 11.068 . 1.013 0.461 0.500 9 . 18079 GMP N9 . N9 . . N . . N 0 . . . . yes no . . . . 33.721 . 61.309 . 10.368 . -0.155 -0.364 0.180 10 . 18079 GMP C8 . C8 . . C . . N 0 . . . . yes no . . . . 33.378 . 62.554 . 10.698 . -0.136 -1.665 -0.231 11 . 18079 GMP N7 . N7 . . N . . N 0 . . . . yes no . . . . 33.861 . 63.399 . 9.790 . -1.352 -2.084 -0.425 12 . 18079 GMP C5 . C5 . . C . . N 0 . . . . yes no . . . . 34.517 . 62.694 . 8.871 . -2.221 -1.081 -0.151 13 . 18079 GMP C6 . C6 . . C . . N 0 . . . . no no . . . . 35.193 . 63.009 . 7.697 . -3.630 -0.961 -0.185 14 . 18079 GMP O6 . O6 . . O . . N 0 . . . . no no . . . . 35.347 . 64.175 . 7.328 . -4.329 -1.903 -0.519 15 . 18079 GMP N1 . N1 . . N . . N 0 . . . . no no . . . . 35.736 . 61.972 . 6.934 . -4.183 0.220 0.168 16 . 18079 GMP C2 . C2 . . C . . N 0 . . . . no no . . . . 35.603 . 60.642 . 7.358 . -3.392 1.268 0.534 17 . 18079 GMP N2 . N2 . . N . . N 0 . . . . no no . . . . 36.122 . 59.657 . 6.633 . -3.980 2.458 0.881 18 . 18079 GMP N3 . N3 . . N . . N 0 . . . . no no . . . . 34.952 . 60.376 . 8.497 . -2.081 1.170 0.569 19 . 18079 GMP C4 . C4 . . C . . N 0 . . . . yes no . . . . 34.420 . 61.358 . 9.241 . -1.464 0.030 0.239 20 . 18079 GMP HO5' . HO5' . . H . . N 0 . . . . no no . . . . 31.466 . 62.968 . 14.162 . 5.609 -1.629 1.604 21 . 18079 GMP H5'1 . H5'1 . . H . . N 0 . . . . no no . . . . 31.181 . 60.974 . 14.790 . 4.390 -1.150 -0.277 22 . 18079 GMP H5'2 . H5'2 . . H . . N 0 . . . . no no . . . . 30.121 . 60.845 . 13.318 . 5.404 0.213 0.255 23 . 18079 GMP H4' . H4' . . H . . N 0 . . . . no no . . . . 31.874 . 59.122 . 13.431 . 3.422 1.142 1.503 24 . 18079 GMP H3' . H3' . . H . . N 0 . . . . no no . . . . 33.774 . 61.569 . 13.444 . 3.408 2.248 -0.566 25 . 18079 GMP HO3' . HO3' . . H . . N 0 . . . . no no . . . . 34.044 . 58.975 . 14.532 . 4.560 0.529 -1.601 26 . 18079 GMP H2' . H2' . . H . . N 0 . . . . no no . . . . 35.340 . 60.047 . 12.115 . 1.103 2.257 -0.733 27 . 18079 GMP HO2' . HO2' . . H . . N 0 . . . . no no . . . . 34.282 . 57.879 . 11.649 . 1.439 1.057 -2.685 28 . 18079 GMP H1' . H1' . . H . . N 0 . . . . no no . . . . 33.423 . 59.227 . 10.345 . 0.779 1.151 1.310 29 . 18079 GMP H8 . H8 . . H . . N 0 . . . . no no . . . . 32.799 . 62.833 . 11.566 . 0.756 -2.258 -0.374 30 . 18079 GMP HN1 . HN1 . . H . . N 0 . . . . no no . . . . 36.220 . 62.179 . 6.084 . -5.147 0.326 0.153 31 . 18079 GMP HN21 . HN21 . . H . . N 0 . . . . no no . . . . 36.252 . 59.968 . 5.692 . -3.431 3.212 1.148 32 . 18079 GMP HN22 . HN22 . . H . . N 0 . . . . no no . . . . 37.004 . 59.387 . 7.020 . -4.946 2.547 0.856 33 . 18079 GMP 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 O5' C5' no N 1 . 18079 GMP 2 . SING O5' HO5' no N 2 . 18079 GMP 3 . SING C5' C4' no N 3 . 18079 GMP 4 . SING C5' H5'1 no N 4 . 18079 GMP 5 . SING C5' H5'2 no N 5 . 18079 GMP 6 . SING C4' O4' no N 6 . 18079 GMP 7 . SING C4' C3' no N 7 . 18079 GMP 8 . SING C4' H4' no N 8 . 18079 GMP 9 . SING O4' C1' no N 9 . 18079 GMP 10 . SING C3' O3' no N 10 . 18079 GMP 11 . SING C3' C2' no N 11 . 18079 GMP 12 . SING C3' H3' no N 12 . 18079 GMP 13 . SING O3' HO3' no N 13 . 18079 GMP 14 . SING C2' O2' no N 14 . 18079 GMP 15 . SING C2' C1' no N 15 . 18079 GMP 16 . SING C2' H2' no N 16 . 18079 GMP 17 . SING O2' HO2' no N 17 . 18079 GMP 18 . SING C1' N9 no N 18 . 18079 GMP 19 . SING C1' H1' no N 19 . 18079 GMP 20 . SING N9 C8 yes N 20 . 18079 GMP 21 . SING N9 C4 yes N 21 . 18079 GMP 22 . DOUB C8 N7 yes N 22 . 18079 GMP 23 . SING C8 H8 no N 23 . 18079 GMP 24 . SING N7 C5 yes N 24 . 18079 GMP 25 . SING C5 C6 no N 25 . 18079 GMP 26 . DOUB C5 C4 yes N 26 . 18079 GMP 27 . DOUB C6 O6 no N 27 . 18079 GMP 28 . SING C6 N1 no N 28 . 18079 GMP 29 . SING N1 C2 no N 29 . 18079 GMP 30 . SING N1 HN1 no N 30 . 18079 GMP 31 . SING C2 N2 no N 31 . 18079 GMP 32 . DOUB C2 N3 no N 32 . 18079 GMP 33 . SING N2 HN21 no N 33 . 18079 GMP 34 . SING N2 HN22 no N 34 . 18079 GMP 35 . SING N3 C4 no N 35 . 18079 GMP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18079 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM' _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.96% 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 UNAC '[U-13C; U-15N]' . . 1 $UNAC . . 0.3 . . mM . . . . 18079 1 2 D2O 'natural abundance' . . . . . . 99.96 . . % . . . . 18079 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 18079 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [7.0], temp [298], pressure [0.0], ionStrength [0.0]' 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 7.000 . pH 18079 1 pressure 1 . atm 18079 1 temperature 298.000 . K 18079 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 18079 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID AutoDep . . 18079 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18079 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18079 _Software.ID 2 _Software.Name CNS _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- . . 18079 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18079 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 18079 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18079 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18079 _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 . 0 . . . 18079 1 2 spectrometer_2 Bruker AVANCE . 600 . . . 18079 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 18079 _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 NOESY' no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18079 1 2 DQF-COSY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18079 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 18079 _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 HDO protons . . . . ppm 4.7 internal direct 1 . . . . . . . . . 18079 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18079 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4a4r/ebi/UAAC.ppm.csh' _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 NOESY' 1 $sample_1 solution 18079 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 GMP H1' H 1 5.511 . . 1 . 1 . . 1 GMP H1' . 18079 1 2 . 1 1 1 1 GMP H8 H 1 8.141 . . 1 . 2 . . 1 GMP H8 . 18079 1 3 . 1 1 2 2 G H1' H 1 5.191 . . 1 . 3 . . 2 G H1' . 18079 1 4 . 1 1 2 2 G H8 H 1 7.451 . . 1 . 4 . . 2 G H8 . 18079 1 5 . 1 1 3 3 A H1' H 1 5.957 0.001 . 1 . 5 . . 3 A H1' . 18079 1 6 . 1 1 3 3 A H2' H 1 4.511 . . 1 . 6 . . 3 A H2' . 18079 1 7 . 1 1 3 3 A H3' H 1 4.101 . . 1 . 7 . . 3 A H3' . 18079 1 8 . 1 1 3 3 A H8 H 1 7.877 0.003 . 1 . 8 . . 3 A H8 . 18079 1 9 . 1 1 4 4 C H1' H 1 5.325 0.005 . 1 . 9 . . 4 C H1' . 18079 1 10 . 1 1 4 4 C H2' H 1 4.264 0.003 . 1 . 10 . . 4 C H2' . 18079 1 11 . 1 1 4 4 C H3' H 1 3.987 0.005 . 1 . 11 . . 4 C H3' . 18079 1 12 . 1 1 4 4 C H5 H 1 5.175 0.006 . 1 . 12 . . 4 C H5 . 18079 1 13 . 1 1 4 4 C H6 H 1 7.361 0.005 . 1 . 13 . . 4 C H6 . 18079 1 14 . 1 1 5 5 C H2' H 1 3.888 . . 1 . 14 . . 5 C H2' . 18079 1 15 . 1 1 5 5 C H5 H 1 5.390 0.01 . 1 . 15 . . 5 C H5 . 18079 1 16 . 1 1 5 5 C H6 H 1 7.756 0.023 . 1 . 16 . . 5 C H6 . 18079 1 17 . 1 1 6 6 C H1' H 1 5.440 . . 1 . 17 . . 6 C H1' . 18079 1 18 . 1 1 6 6 C H2' H 1 4.025 0.001 . 1 . 18 . . 6 C H2' . 18079 1 19 . 1 1 6 6 C H5 H 1 5.455 0.002 . 1 . 19 . . 6 C H5 . 18079 1 20 . 1 1 6 6 C H6 H 1 7.720 0.016 . 1 . 20 . . 6 C H6 . 18079 1 21 . 1 1 7 7 G H1' H 1 5.664 0.003 . 1 . 21 . . 7 G H1' . 18079 1 22 . 1 1 7 7 G H2' H 1 4.012 0.006 . 1 . 22 . . 7 G H2' . 18079 1 23 . 1 1 7 7 G H3' H 1 4.216 0.016 . 1 . 23 . . 7 G H3' . 18079 1 24 . 1 1 7 7 G H8 H 1 7.428 0.004 . 1 . 24 . . 7 G H8 . 18079 1 25 . 1 1 8 8 G H1' H 1 5.683 0.003 . 1 . 25 . . 8 G H1' . 18079 1 26 . 1 1 8 8 G H2' H 1 4.360 . . 1 . 26 . . 8 G H2' . 18079 1 27 . 1 1 8 8 G H3' H 1 4.269 . . 1 . 27 . . 8 G H3' . 18079 1 28 . 1 1 8 8 G H4' H 1 4.001 . . 1 . 28 . . 8 G H4' . 18079 1 29 . 1 1 8 8 G H8 H 1 7.185 0.015 . 1 . 29 . . 8 G H8 . 18079 1 30 . 1 1 9 9 C H1' H 1 5.564 0.829 . 1 . 30 . . 9 C H1' . 18079 1 31 . 1 1 9 9 C H2' H 1 4.330 . . 1 . 31 . . 9 C H2' . 18079 1 32 . 1 1 9 9 C H3' H 1 4.452 . . 1 . 32 . . 9 C H3' . 18079 1 33 . 1 1 9 9 C H5 H 1 5.040 0.008 . 1 . 33 . . 9 C H5 . 18079 1 34 . 1 1 9 9 C H6 H 1 7.354 0.032 . 1 . 34 . . 9 C H6 . 18079 1 35 . 1 1 10 10 U H1' H 1 5.467 0.001 . 1 . 35 . . 10 U H1' . 18079 1 36 . 1 1 10 10 U H2' H 1 4.332 0.011 . 1 . 36 . . 10 U H2' . 18079 1 37 . 1 1 10 10 U H3' H 1 4.416 . . 1 . 37 . . 10 U H3' . 18079 1 38 . 1 1 10 10 U H5 H 1 5.583 0.032 . 1 . 38 . . 10 U H5 . 18079 1 39 . 1 1 10 10 U H6 H 1 7.491 0.005 . 1 . 39 . . 10 U H6 . 18079 1 40 . 1 1 11 11 A H1' H 1 5.649 0.009 . 1 . 40 . . 11 A H1' . 18079 1 41 . 1 1 11 11 A H2' H 1 4.191 0.006 . 1 . 41 . . 11 A H2' . 18079 1 42 . 1 1 11 11 A H3' H 1 4.966 0.01 . 1 . 42 . . 11 A H3' . 18079 1 43 . 1 1 11 11 A H4' H 1 4.214 . . 1 . 43 . . 11 A H4' . 18079 1 44 . 1 1 11 11 A H8 H 1 8.299 0.004 . 1 . 44 . . 11 A H8 . 18079 1 45 . 1 1 12 12 A H1' H 1 5.747 0.001 . 1 . 45 . . 12 A H1' . 18079 1 46 . 1 1 12 12 A H2' H 1 4.230 . . 1 . 46 . . 12 A H2' . 18079 1 47 . 1 1 12 12 A H3' H 1 3.911 . . 1 . 47 . . 12 A H3' . 18079 1 48 . 1 1 12 12 A H4' H 1 4.305 . . 1 . 48 . . 12 A H4' . 18079 1 49 . 1 1 12 12 A H8 H 1 7.945 0.008 . 1 . 49 . . 12 A H8 . 18079 1 50 . 1 1 13 13 C H1' H 1 5.204 . . 1 . 50 . . 13 C H1' . 18079 1 51 . 1 1 13 13 C H2' H 1 4.406 . . 1 . 51 . . 13 C H2' . 18079 1 52 . 1 1 13 13 C H3' H 1 4.071 . . 1 . 52 . . 13 C H3' . 18079 1 53 . 1 1 13 13 C H5 H 1 5.253 0.008 . 1 . 53 . . 13 C H5 . 18079 1 54 . 1 1 13 13 C H6 H 1 7.664 0.003 . 1 . 54 . . 13 C H6 . 18079 1 55 . 1 1 14 14 G H1' H 1 4.861 0.004 . 1 . 55 . . 14 G H1' . 18079 1 56 . 1 1 14 14 G H2' H 1 4.203 0.009 . 1 . 56 . . 14 G H2' . 18079 1 57 . 1 1 14 14 G H3' H 1 4.395 0.004 . 1 . 57 . . 14 G H3' . 18079 1 58 . 1 1 14 14 G H4' H 1 4.265 . . 1 . 58 . . 14 G H4' . 18079 1 59 . 1 1 14 14 G H5' H 1 4.248 . . 1 . 59 . . 14 G H5' . 18079 1 60 . 1 1 14 14 G H8 H 1 7.801 0.007 . 1 . 60 . . 14 G H8 . 18079 1 61 . 1 1 15 15 C H1' H 1 5.646 . . 1 . 61 . . 15 C H1' . 18079 1 62 . 1 1 15 15 C H2' H 1 4.262 0.004 . 1 . 62 . . 15 C H2' . 18079 1 63 . 1 1 15 15 C H5 H 1 5.194 0.007 . 1 . 63 . . 15 C H5 . 18079 1 64 . 1 1 15 15 C H6 H 1 7.531 0.024 . 1 . 64 . . 15 C H6 . 18079 1 65 . 1 1 16 16 U H1' H 1 5.661 . . 1 . 65 . . 16 U H1' . 18079 1 66 . 1 1 16 16 U H2' H 1 4.408 0.008 . 1 . 66 . . 16 U H2' . 18079 1 67 . 1 1 16 16 U H5 H 1 5.640 0.003 . 1 . 67 . . 16 U H5 . 18079 1 68 . 1 1 16 16 U H6 H 1 7.705 0.013 . 1 . 68 . . 16 U H6 . 18079 1 69 . 1 1 17 17 G H1' H 1 5.697 0.006 . 1 . 69 . . 17 G H1' . 18079 1 70 . 1 1 17 17 G H2' H 1 4.421 . . 1 . 70 . . 17 G H2' . 18079 1 71 . 1 1 17 17 G H3' H 1 3.987 . . 1 . 71 . . 17 G H3' . 18079 1 72 . 1 1 17 17 G H8 H 1 7.148 0.009 . 1 . 72 . . 17 G H8 . 18079 1 73 . 1 1 18 18 G H1' H 1 5.676 . . 1 . 73 . . 18 G H1' . 18079 1 74 . 1 1 18 18 G H8 H 1 7.826 0.008 . 1 . 74 . . 18 G H8 . 18079 1 75 . 1 1 19 19 G H1' H 1 5.716 0.002 . 1 . 75 . . 19 G H1' . 18079 1 76 . 1 1 19 19 G H2' H 1 4.392 . . 1 . 76 . . 19 G H2' . 18079 1 77 . 1 1 19 19 G H8 H 1 7.573 . . 1 . 77 . . 19 G H8 . 18079 1 78 . 1 1 20 20 U H1' H 1 5.563 . . 1 . 78 . . 20 U H1' . 18079 1 79 . 1 1 20 20 U H2' H 1 4.321 . . 1 . 79 . . 20 U H2' . 18079 1 80 . 1 1 20 20 U H5 H 1 5.026 0.006 . 1 . 80 . . 20 U H5 . 18079 1 81 . 1 1 20 20 U H6 H 1 7.722 0.002 . 1 . 81 . . 20 U H6 . 18079 1 82 . 1 1 21 21 C H1' H 1 5.462 0.012 . 1 . 82 . . 21 C H1' . 18079 1 83 . 1 1 21 21 C H2' H 1 4.363 . . 1 . 83 . . 21 C H2' . 18079 1 84 . 1 1 21 21 C H5 H 1 5.624 0.001 . 1 . 84 . . 21 C H5 . 18079 1 85 . 1 1 21 21 C H6 H 1 7.836 . . 1 . 85 . . 21 C H6 . 18079 1 86 . 1 1 22 22 C H1' H 1 5.668 0.011 . 1 . 86 . . 22 C H1' . 18079 1 87 . 1 1 22 22 C H2' H 1 3.913 . . 1 . 87 . . 22 C H2' . 18079 1 88 . 1 1 22 22 C H3' H 1 4.136 . . 1 . 88 . . 22 C H3' . 18079 1 89 . 1 1 22 22 C H5 H 1 5.535 . . 1 . 89 . . 22 C H5 . 18079 1 90 . 1 1 22 22 C H6 H 1 7.614 0.01 . 1 . 90 . . 22 C H6 . 18079 1 stop_ save_