data_51079 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51079 _Entry.Title ; Structural effects of m6A modification of the Xist A repeat AUCG tetraloop and its recognition by YTHDC1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-07 _Entry.Accession_date 2021-09-07 _Entry.Last_release_date 2021-09-07 _Entry.Original_release_date 2021-09-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Alisha Jones . . . . 51079 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51079 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 50 51079 '15N chemical shifts' 8 51079 '1H chemical shifts' 86 51079 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-05-27 2021-09-07 update BMRB 'update entry citation' 51079 1 . . 2022-02-18 2021-09-07 original author 'original release' 51079 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51079 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35166835 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural effects of m6A modification of the Xist A-repeat AUCG tetraloop and its recognition by YTHDC1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 50 _Citation.Journal_issue 4 _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 2350 _Citation.Page_last 2362 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alisha Jones . . . . 51079 1 2 Ekaterina Tikhaia . . . . 51079 1 3 Andre Mourao . . . . 51079 1 4 Michael Sattler . . . . 51079 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51079 _Assembly.ID 1 _Assembly.Name 'Xist (m6A)UCG tetraloop hairpin' _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 no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 '(m6A)UCG tetraloop hairpin' 1 $entity_1 . . yes native no no . . . 51079 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51079 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCGCXUCGGCGCC ; _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 14 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Residue 6 is N6-methyladenosine (aka 6MZ or m6A)' _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 . 51079 1 2 . G . 51079 1 3 . C . 51079 1 4 . G . 51079 1 5 . C . 51079 1 6 . 6MZ . 51079 1 7 . U . 51079 1 8 . C . 51079 1 9 . G . 51079 1 10 . G . 51079 1 11 . C . 51079 1 12 . G . 51079 1 13 . C . 51079 1 14 . C . 51079 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 51079 1 . G 2 2 51079 1 . C 3 3 51079 1 . G 4 4 51079 1 . C 5 5 51079 1 . 6MZ 6 6 51079 1 . U 7 7 51079 1 . C 8 8 51079 1 . G 9 9 51079 1 . G 10 10 51079 1 . C 11 11 51079 1 . G 12 12 51079 1 . C 13 13 51079 1 . C 14 14 51079 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51079 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51079 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51079 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'enzymatic semisynthesis' . . . . . . . . . . . . . . . . 51079 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_6MZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_6MZ _Chem_comp.Entry_ID 51079 _Chem_comp.ID 6MZ _Chem_comp.Provenance PDB _Chem_comp.Name N6-METHYLADENOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code 6MZ _Chem_comp.PDB_code 6MZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code 6MZ _Chem_comp.Number_atoms_all 40 _Chem_comp.Number_atoms_nh 24 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C11H16N5O7P/c1-12-9-6-10(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 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID A _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H16 N5 O7 P' _Chem_comp.Formula_weight 361.248 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 51079 6MZ CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51079 6MZ CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.385 51079 6MZ CNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.385 51079 6MZ ; InChI=1S/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 1.03 51079 6MZ WETVNPRPZIYMAC-IOSLPCCCSA-N InChIKey InChI 1.03 51079 6MZ c1nc2c(c(n1)NC)ncn2C3OC(COP(O)(=O)O)C(C3O)O SMILES ACDLabs 12.01 51079 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 "N-methyladenosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 51079 6MZ '[(2R,3S,4R,5R)-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51079 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 C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 202.191 . 94.809 . -2.784 . 4.850 -1.059 -0.961 1 . 51079 6MZ C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 200.999 . 93.902 . -1.149 . 2.811 -0.211 -0.324 2 . 51079 6MZ C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 201.650 . 94.643 . -0.171 . 3.452 0.951 0.140 3 . 51079 6MZ O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 199.114 . 89.190 . 4.356 . -6.250 0.244 0.138 4 . 51079 6MZ O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 200.745 . 91.209 . 4.442 . -4.706 1.944 1.186 5 . 51079 6MZ N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 200.080 . 93.130 . -0.485 . 1.473 -0.028 -0.080 6 . 51079 6MZ N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 201.219 . 93.937 . -2.480 . 3.543 -1.181 -0.862 7 . 51079 6MZ N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 202.913 . 95.597 . -1.965 . 5.496 0.013 -0.540 8 . 51079 6MZ C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 202.675 . 95.549 . -0.627 . 4.848 1.034 0.012 9 . 51079 6MZ N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 203.426 . 96.361 . 0.159 . 5.534 2.154 0.449 10 . 51079 6MZ C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 203.322 . 96.445 . 1.513 . 6.990 2.223 0.308 11 . 51079 6MZ N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 201.147 . 94.331 . 1.087 . 2.490 1.767 0.633 12 . 51079 6MZ C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 200.223 . 93.433 . 0.845 . 1.328 1.195 0.505 13 . 51079 6MZ O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 199.377 . 90.741 . 2.391 . -3.698 0.344 -0.486 14 . 51079 6MZ C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 198.283 . 90.142 . 1.666 . -3.093 -0.612 0.388 15 . 51079 6MZ C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 198.433 . 90.365 . 0.182 . -1.898 -1.260 -0.313 16 . 51079 6MZ O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 198.234 . 91.770 . -0.112 . -0.864 -0.284 -0.519 17 . 51079 6MZ C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 199.152 . 92.188 . -1.101 . 0.398 -0.973 -0.391 18 . 51079 6MZ C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 199.837 . 90.933 . -1.635 . 0.162 -1.942 0.796 19 . 51079 6MZ O2' O2' O2' O2' . O . . N 0 . . . 1 N N . . . . 199.113 . 90.419 . -2.736 . 1.040 -3.066 0.719 20 . 51079 6MZ C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . 199.796 . 90.041 . -0.405 . -1.311 -2.375 0.574 21 . 51079 6MZ O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 199.941 . 88.649 . -0.671 . -1.369 -3.633 -0.100 22 . 51079 6MZ P P P P . P . . N 0 . . . 1 N N . . . . 199.470 . 90.599 . 3.984 . -4.985 1.218 -0.073 23 . 51079 6MZ O3P O3P O3P O3P . O . . N 0 . . . 1 N Y . . . . 198.265 . 91.505 . 4.523 . -5.313 2.276 -1.242 24 . 51079 6MZ H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 202.428 . 94.891 . -3.834 . 5.416 -1.868 -1.399 25 . 51079 6MZ H1P H1P H1P H1P . H . . N 0 . . . 1 N N . . . . 199.807 . 88.818 . 4.889 . -6.490 -0.265 -0.648 26 . 51079 6MZ H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 199.629 . 92.974 . 1.622 . 0.388 1.625 0.817 27 . 51079 6MZ H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 198.622 . 92.680 . -1.930 . 0.627 -1.527 -1.302 28 . 51079 6MZ H9C1 H9C1 H9C1 H9C1 . H . . N 0 . . . 0 N N . . . . 204.048 . 97.179 . 1.892 . 7.449 1.401 0.859 29 . 51079 6MZ H9C2 H9C2 H9C2 H9C2 . H . . N 0 . . . 0 N N . . . . 202.304 . 96.763 . 1.783 . 7.257 2.146 -0.747 30 . 51079 6MZ H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 N N . . . . 198.267 . 89.061 . 1.868 . -2.754 -0.111 1.295 31 . 51079 6MZ H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 N N . . . . 197.338 . 90.592 . 2.004 . -3.822 -1.379 0.648 32 . 51079 6MZ H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 197.673 . 89.768 . -0.344 . -2.212 -1.675 -1.271 33 . 51079 6MZ H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 200.573 . 90.374 . 0.299 . -1.842 -2.425 1.525 34 . 51079 6MZ H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 200.880 . 91.159 . -1.904 . 0.278 -1.425 1.748 35 . 51079 6MZ HA HA HA HA . H . . N 0 . . . 1 N N . . . . 199.545 . 89.639 . -3.063 . 0.931 -3.701 1.440 36 . 51079 6MZ HB HB HB HB . H . . N 0 . . . 1 N Y . . . . 200.802 . 88.484 . -1.036 . -1.012 -4.371 0.414 37 . 51079 6MZ H3P H3P H3P H3P . H . . N 0 . . . 1 N Y . . . . 198.615 . 92.236 . 5.018 . -6.079 2.838 -1.060 38 . 51079 6MZ H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 204.375 . 96.104 . -0.021 . 5.050 2.893 0.850 39 . 51079 6MZ H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 203.529 . 95.461 . 1.958 . 7.350 3.172 0.705 40 . 51079 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 Y N 1 . 51079 6MZ 2 . SING C4 N9 Y N 2 . 51079 6MZ 3 . SING C2 N3 Y N 3 . 51079 6MZ 4 . DOUB C4 N3 Y N 4 . 51079 6MZ 5 . DOUB C2 N1 Y N 5 . 51079 6MZ 6 . DOUB C5 C6 Y N 6 . 51079 6MZ 7 . SING N1 C6 Y N 7 . 51079 6MZ 8 . SING C6 N6 N N 8 . 51079 6MZ 9 . SING N6 C9 N N 9 . 51079 6MZ 10 . SING C5 N7 Y N 10 . 51079 6MZ 11 . SING N9 C8 Y N 11 . 51079 6MZ 12 . DOUB N7 C8 Y N 12 . 51079 6MZ 13 . SING O5' C5' N N 13 . 51079 6MZ 14 . SING C1' H1' N N 14 . 51079 6MZ 15 . SING C9 H9C1 N N 15 . 51079 6MZ 16 . SING C9 H9C2 N N 16 . 51079 6MZ 17 . SING C5' H5'1 N N 17 . 51079 6MZ 18 . SING C5' H5'2 N N 18 . 51079 6MZ 19 . SING C4' H4' N N 19 . 51079 6MZ 20 . SING C3' H3' N N 20 . 51079 6MZ 21 . SING C2' H2' N N 21 . 51079 6MZ 22 . SING O2' HA N N 22 . 51079 6MZ 23 . SING O3' HB N N 23 . 51079 6MZ 24 . SING O3P H3P N N 24 . 51079 6MZ 25 . SING C5' C4' N N 25 . 51079 6MZ 26 . SING C4' O4' N N 26 . 51079 6MZ 27 . SING N9 C1' N N 27 . 51079 6MZ 28 . SING O4' C1' N N 28 . 51079 6MZ 29 . SING C1' C2' N N 29 . 51079 6MZ 30 . SING C2' O2' N N 30 . 51079 6MZ 31 . SING C4' C3' N N 31 . 51079 6MZ 32 . SING C2' C3' N N 32 . 51079 6MZ 33 . SING C3' O3' N N 33 . 51079 6MZ 34 . SING O1P P N N 34 . 51079 6MZ 35 . DOUB O2P P N N 35 . 51079 6MZ 36 . SING O5' P N N 36 . 51079 6MZ 37 . SING P O3P N N 37 . 51079 6MZ 38 . SING C2 H2 N N 38 . 51079 6MZ 39 . SING O1P H1P N N 39 . 51079 6MZ 40 . SING C8 H8 N N 40 . 51079 6MZ 41 . SING N6 H6 N N 41 . 51079 6MZ 42 . SING C9 H9 N N 42 . 51079 6MZ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51079 _Sample.ID 1 _Sample.Name 'H2O Xist RNA A-repeat (m6A)UCG tetraloop hairpin' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Xist (m6A)UCG tetraloop hairpin' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 51079 1 2 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 51079 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 51079 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51079 _Sample.ID 2 _Sample.Name 'D2O Xist RNA A-repeat (m6A)UCG tetraloop hairpin' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Xist (m6A)UCG tetraloop hairpin' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 51079 2 2 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 51079 2 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 51079 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51079 _Sample.ID 3 _Sample.Name 'D2O U-Xist RNA A-repeat (m6A)UCG tetraloop hairpin' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'm6A nucleotide is not isotopically labeled' _Sample.Aggregate_sample_number 1 _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 'Xist (m6A)UCG tetraloop hairpin' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 51079 3 2 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 51079 3 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 51079 3 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 51079 _Sample_condition_list.ID 1 _Sample_condition_list.Name '298K acquisition' _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 6.5 . pH 51079 1 pressure 1 . atm 51079 1 temperature 298 . K 51079 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 51079 _Sample_condition_list.ID 2 _Sample_condition_list.Name '280K acquisition' _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 6.5 . pH 51079 2 pressure 1 . atm 51079 2 temperature 280 . K 51079 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51079 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51079 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51079 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version '3.5 pl6' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51079 2 processing . 51079 2 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51079 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 51079 3 'structure solution' . 51079 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51079 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '950 MHz "Buster"' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51079 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '900 MHz "Chef"' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51079 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '80 ms mixing time' 51079 1 2 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 'at 50, 150, and 300 ms mixing times' 51079 1 3 '2D 1H-1H NOESY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 'at 50, 150, and 300 ms mixing times' 51079 1 4 '2D 1H-13C HMQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51079 1 5 '3D 1H-13C NOESY-HMQC' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 'at 120 ms mixing time' 51079 1 6 HNN-COSY no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51079 1 7 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 'at 50, 150, and 300 ms mixing times' 51079 1 8 '2D 1H-1H NOESY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 'at 50, 150, and 300 ms mixing times' 51079 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51079 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '(m6A)UCG chemical shifts' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51079 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51079 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51079 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51079 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '(m6A)UCG chemical shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 2 '2D 1H-1H NOESY' . . . 51079 1 3 '2D 1H-1H NOESY' . . . 51079 1 5 '3D 1H-13C NOESY-HMQC' . . . 51079 1 7 '2D 1H-1H NOESY' . . . 51079 1 8 '2D 1H-1H NOESY' . . . 51079 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51079 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H8 H 1 7.386 . . . . . . . . 1 G H8 . 51079 1 2 . 1 . 1 1 1 G C8 C 13 134.133 . . . . . . . . 1 G C8 . 51079 1 3 . 1 . 1 2 2 G H1 H 1 13.109 . . . . . . . . 2 G H1 . 51079 1 4 . 1 . 1 2 2 G H8 H 1 7.361 . . . . . . . . 2 G H8 . 51079 1 5 . 1 . 1 2 2 G C8 C 13 134.058 . . . . . . . . 2 G C8 . 51079 1 6 . 1 . 1 2 2 G N1 N 15 148.727 . . . . . . . . 2 G N1 . 51079 1 7 . 1 . 1 3 3 C H1' H 1 5.269 . . . . . . . . 3 C H1' . 51079 1 8 . 1 . 1 3 3 C H3' H 1 4.258 . . . . . . . . 3 C H3' . 51079 1 9 . 1 . 1 3 3 C H5 H 1 4.978 . . . . . . . . 3 C H5 . 51079 1 10 . 1 . 1 3 3 C H5' H 1 3.792 . . . . . . . . 3 C H5' . 51079 1 11 . 1 . 1 3 3 C H5'' H 1 4.302 . . . . . . . . 3 C H5'' . 51079 1 12 . 1 . 1 3 3 C H6 H 1 7.362 . . . . . . . . 3 C H6 . 51079 1 13 . 1 . 1 3 3 C H41 H 1 6.531 . . . . . . . . 3 C H41 . 51079 1 14 . 1 . 1 3 3 C H42 H 1 8.279 . . . . . . . . 3 C H42 . 51079 1 15 . 1 . 1 3 3 C C1' C 13 90.971 . . . . . . . . 3 C C1' . 51079 1 16 . 1 . 1 3 3 C C3' C 13 69.613 . . . . . . . . 3 C C3' . 51079 1 17 . 1 . 1 3 3 C C5 C 13 94.166 . . . . . . . . 3 C C5 . 51079 1 18 . 1 . 1 3 3 C C5' C 13 61.463 . . . . . . . . 3 C C5' . 51079 1 19 . 1 . 1 3 3 C C6 C 13 137.787 . . . . . . . . 3 C C6 . 51079 1 20 . 1 . 1 3 3 C N3 N 15 196.652 . . . . . . . . 3 C N3 . 51079 1 21 . 1 . 1 4 4 G H1 H 1 12.606 . . . . . . . . 4 G H1 . 51079 1 22 . 1 . 1 4 4 G H1' H 1 5.454 . . . . . . . . 4 G H1' . 51079 1 23 . 1 . 1 4 4 G H5' H 1 3.832 . . . . . . . . 4 G H5' . 51079 1 24 . 1 . 1 4 4 G H5'' H 1 4.263 . . . . . . . . 4 G H5'' . 51079 1 25 . 1 . 1 4 4 G H8 H 1 7.308 . . . . . . . . 4 G H8 . 51079 1 26 . 1 . 1 4 4 G C8 C 13 133.322 . . . . . . . . 4 G C8 . 51079 1 27 . 1 . 1 4 4 G N1 N 15 147.430 . . . . . . . . 4 G N1 . 51079 1 28 . 1 . 1 5 5 C H1' H 1 5.181 . . . . . . . . 5 C H1' . 51079 1 29 . 1 . 1 5 5 C H2' H 1 4.365 . . . . . . . . 5 C H2' . 51079 1 30 . 1 . 1 5 5 C H3' H 1 4.100 . . . . . . . . 5 C H3' . 51079 1 31 . 1 . 1 5 5 C H5 H 1 4.896 . . . . . . . . 5 C H5 . 51079 1 32 . 1 . 1 5 5 C H5' H 1 3.804 . . . . . . . . 5 C H5' . 51079 1 33 . 1 . 1 5 5 C H5'' H 1 4.255 . . . . . . . . 5 C H5'' . 51079 1 34 . 1 . 1 5 5 C H6 H 1 7.146 . . . . . . . . 5 C H6 . 51079 1 35 . 1 . 1 5 5 C H41 H 1 6.580 . . . . . . . . 5 C H41 . 51079 1 36 . 1 . 1 5 5 C H42 H 1 7.729 . . . . . . . . 5 C H42 . 51079 1 37 . 1 . 1 5 5 C C1' C 13 90.905 . . . . . . . . 5 C C1' . 51079 1 38 . 1 . 1 5 5 C C5 C 13 94.558 . . . . . . . . 5 C C5 . 51079 1 39 . 1 . 1 5 5 C C6 C 13 137.618 . . . . . . . . 5 C C6 . 51079 1 40 . 1 . 1 5 5 C N3 N 15 196.244 . . . . . . . . 5 C N3 . 51079 1 41 . 1 . 1 6 6 6MZ H1' H 1 5.638 . . . . . . . . 6 A H1' . 51079 1 42 . 1 . 1 6 6 6MZ H2 H 1 7.147 . . . . . . . . 6 A H2 . 51079 1 43 . 1 . 1 6 6 6MZ H2' H 1 4.035 . . . . . . . . 6 A H2' . 51079 1 44 . 1 . 1 6 6 6MZ H3' H 1 4.219 . . . . . . . . 6 A H3' . 51079 1 45 . 1 . 1 6 6 6MZ H5' H 1 3.825 . . . . . . . . 6 A H5' . 51079 1 46 . 1 . 1 6 6 6MZ H8 H 1 7.681 . . . . . . . . 6 A H8 . 51079 1 47 . 1 . 1 6 6 6MZ H9 H 1 2.671 . . . . . . . . 6 A H9 . 51079 1 48 . 1 . 1 6 6 6MZ H9C1 H 1 2.671 . . . . . . . . 6 A H9C1 . 51079 1 49 . 1 . 1 6 6 6MZ H9C2 H 1 2.671 . . . . . . . . 6 A H9C2 . 51079 1 50 . 1 . 1 6 6 6MZ C2 C 13 151.621 . . . . . . . . 6 A C2 . 51079 1 51 . 1 . 1 6 6 6MZ C8 C 13 136.958 . . . . . . . . 6 A C8 . 51079 1 52 . 1 . 1 7 7 U H1' H 1 5.461 . . . . . . . . 7 U H1' . 51079 1 53 . 1 . 1 7 7 U H2' H 1 3.923 . . . . . . . . 7 U H2' . 51079 1 54 . 1 . 1 7 7 U H3' H 1 4.138 . . . . . . . . 7 U H3' . 51079 1 55 . 1 . 1 7 7 U H4' H 1 3.996 . . . . . . . . 7 U H4' . 51079 1 56 . 1 . 1 7 7 U H5 H 1 5.099 . . . . . . . . 7 U H5 . 51079 1 57 . 1 . 1 7 7 U H5' H 1 3.926 . . . . . . . . 7 U H5' . 51079 1 58 . 1 . 1 7 7 U H5'' H 1 3.650 . . . . . . . . 7 U H5'' . 51079 1 59 . 1 . 1 7 7 U H6 H 1 7.242 . . . . . . . . 7 U H6 . 51079 1 60 . 1 . 1 7 7 U C1' C 13 86.719 . . . . . . . . 7 U C1' . 51079 1 61 . 1 . 1 7 7 U C2' C 13 72.701 . . . . . . . . 7 U C2' . 51079 1 62 . 1 . 1 7 7 U C3' C 13 75.450 . . . . . . . . 7 U C3' . 51079 1 63 . 1 . 1 7 7 U C4' C 13 82.213 . . . . . . . . 7 U C4' . 51079 1 64 . 1 . 1 7 7 U C5 C 13 102.164 . . . . . . . . 7 U C5 . 51079 1 65 . 1 . 1 7 7 U C5' C 13 64.865 . . . . . . . . 7 U C5' . 51079 1 66 . 1 . 1 7 7 U C6 C 13 140.323 . . . . . . . . 7 U C6 . 51079 1 67 . 1 . 1 8 8 C H1' H 1 5.578 . . . . . . . . 8 C H1' . 51079 1 68 . 1 . 1 8 8 C H2' H 1 3.962 . . . . . . . . 8 C H2' . 51079 1 69 . 1 . 1 8 8 C H3' H 1 4.258 . . . . . . . . 8 C H3' . 51079 1 70 . 1 . 1 8 8 C H4' H 1 3.914 . . . . . . . . 8 C H4' . 51079 1 71 . 1 . 1 8 8 C H5 H 1 5.468 . . . . . . . . 8 C H5 . 51079 1 72 . 1 . 1 8 8 C H5' H 1 3.486 . . . . . . . . 8 C H5' . 51079 1 73 . 1 . 1 8 8 C H5'' H 1 3.621 . . . . . . . . 8 C H5'' . 51079 1 74 . 1 . 1 8 8 C H6 H 1 7.263 . . . . . . . . 8 C H6 . 51079 1 75 . 1 . 1 8 8 C C1' C 13 88.256 . . . . . . . . 8 C C1' . 51079 1 76 . 1 . 1 8 8 C C2' C 13 73.814 . . . . . . . . 8 C C2' . 51079 1 77 . 1 . 1 8 8 C C3' C 13 74.924 . . . . . . . . 8 C C3' . 51079 1 78 . 1 . 1 8 8 C C4' C 13 81.801 . . . . . . . . 8 C C4' . 51079 1 79 . 1 . 1 8 8 C C5 C 13 95.828 . . . . . . . . 8 C C5 . 51079 1 80 . 1 . 1 8 8 C C5' C 13 65.069 . . . . . . . . 8 C C5' . 51079 1 81 . 1 . 1 8 8 C C6 C 13 140.191 . . . . . . . . 8 C C6 . 51079 1 82 . 1 . 1 9 9 G H1' H 1 5.703 . . . . . . . . 9 G H1' . 51079 1 83 . 1 . 1 9 9 G H2' H 1 4.702 . . . . . . . . 9 G H2' . 51079 1 84 . 1 . 1 9 9 G H3' H 1 4.659 . . . . . . . . 9 G H3' . 51079 1 85 . 1 . 1 9 9 G H4' H 1 4.361 . . . . . . . . 9 G H4' . 51079 1 86 . 1 . 1 9 9 G H5' H 1 3.982 . . . . . . . . 9 G H5' . 51079 1 87 . 1 . 1 9 9 G H5'' H 1 4.053 . . . . . . . . 9 G H5'' . 51079 1 88 . 1 . 1 9 9 G H8 H 1 7.725 . . . . . . . . 9 G H8 . 51079 1 89 . 1 . 1 9 9 G C1' C 13 87.590 . . . . . . . . 9 G C1' . 51079 1 90 . 1 . 1 9 9 G C2' C 13 72.520 . . . . . . . . 9 G C2' . 51079 1 91 . 1 . 1 9 9 G C3' C 13 74.725 . . . . . . . . 9 G C3' . 51079 1 92 . 1 . 1 9 9 G C4' C 13 82.662 . . . . . . . . 9 G C4' . 51079 1 93 . 1 . 1 9 9 G C5' C 13 65.683 . . . . . . . . 9 G C5' . 51079 1 94 . 1 . 1 9 9 G C8 C 13 138.011 . . . . . . . . 9 G C8 . 51079 1 95 . 1 . 1 10 10 G H1 H 1 12.368 . . . . . . . . 10 G H1 . 51079 1 96 . 1 . 1 10 10 G H1' H 1 5.301 . . . . . . . . 10 G H1' . 51079 1 97 . 1 . 1 10 10 G H2' H 1 4.413 . . . . . . . . 10 G H2' . 51079 1 98 . 1 . 1 10 10 G H5' H 1 4.103 . . . . . . . . 10 G H5' . 51079 1 99 . 1 . 1 10 10 G H5'' H 1 4.062 . . . . . . . . 10 G H5'' . 51079 1 100 . 1 . 1 10 10 G H8 H 1 7.786 . . . . . . . . 10 G H8 . 51079 1 101 . 1 . 1 10 10 G C1' C 13 88.816 . . . . . . . . 10 G C1' . 51079 1 102 . 1 . 1 10 10 G C5' C 13 66.095 . . . . . . . . 10 G C5' . 51079 1 103 . 1 . 1 10 10 G C8 C 13 135.331 . . . . . . . . 10 G C8 . 51079 1 104 . 1 . 1 10 10 G N1 N 15 147.420 . . . . . . . . 10 G N1 . 51079 1 105 . 1 . 1 11 11 C H1' H 1 5.305 . . . . . . . . 11 C H1' . 51079 1 106 . 1 . 1 11 11 C H5 H 1 4.996 . . . . . . . . 11 C H5 . 51079 1 107 . 1 . 1 11 11 C H6 H 1 7.412 . . . . . . . . 11 C H6 . 51079 1 108 . 1 . 1 11 11 C H41 H 1 6.392 . . . . . . . . 11 C H41 . 51079 1 109 . 1 . 1 11 11 C H42 H 1 8.268 . . . . . . . . 11 C H42 . 51079 1 110 . 1 . 1 11 11 C C1' C 13 91.150 . . . . . . . . 11 C C1' . 51079 1 111 . 1 . 1 11 11 C C5 C 13 94.815 . . . . . . . . 11 C C5 . 51079 1 112 . 1 . 1 11 11 C C6 C 13 138.866 . . . . . . . . 11 C C6 . 51079 1 113 . 1 . 1 11 11 C N3 N 15 197.510 . . . . . . . . 11 C N3 . 51079 1 114 . 1 . 1 12 12 G H1 H 1 12.728 . . . . . . . . 12 G H1 . 51079 1 115 . 1 . 1 12 12 G H1' H 1 5.481 . . . . . . . . 12 G H1' . 51079 1 116 . 1 . 1 12 12 G H8 H 1 7.357 . . . . . . . . 12 G H8 . 51079 1 117 . 1 . 1 12 12 G C8 C 13 133.368 . . . . . . . . 12 G C8 . 51079 1 118 . 1 . 1 12 12 G N1 N 15 147.651 . . . . . . . . 12 G N1 . 51079 1 119 . 1 . 1 13 13 C H1' H 1 5.260 . . . . . . . . 13 C H1' . 51079 1 120 . 1 . 1 13 13 C H3' H 1 4.185 . . . . . . . . 13 C H3' . 51079 1 121 . 1 . 1 13 13 C H5 H 1 4.984 . . . . . . . . 13 C H5 . 51079 1 122 . 1 . 1 13 13 C H5' H 1 3.851 . . . . . . . . 13 C H5' . 51079 1 123 . 1 . 1 13 13 C H5'' H 1 4.312 . . . . . . . . 13 C H5'' . 51079 1 124 . 1 . 1 13 13 C H6 H 1 7.445 . . . . . . . . 13 C H6 . 51079 1 125 . 1 . 1 13 13 C H41 H 1 8.298 . . . . . . . . 13 C H41 . 51079 1 126 . 1 . 1 13 13 C H42 H 1 6.689 . . . . . . . . 13 C H42 . 51079 1 127 . 1 . 1 13 13 C C1' C 13 91.334 . . . . . . . . 13 C C1' . 51079 1 128 . 1 . 1 13 13 C C3' C 13 69.192 . . . . . . . . 13 C C3' . 51079 1 129 . 1 . 1 13 13 C C5 C 13 94.656 . . . . . . . . 13 C C5 . 51079 1 130 . 1 . 1 13 13 C C5' C 13 61.725 . . . . . . . . 13 C C5' . 51079 1 131 . 1 . 1 13 13 C C6 C 13 138.374 . . . . . . . . 13 C C6 . 51079 1 132 . 1 . 1 13 13 C N3 N 15 197.625 . . . . . . . . 13 C N3 . 51079 1 133 . 1 . 1 14 14 C H1' H 1 5.443 . . . . . . . . 14 C H1' . 51079 1 134 . 1 . 1 14 14 C H2' H 1 3.747 . . . . . . . . 14 C H2' . 51079 1 135 . 1 . 1 14 14 C H4' H 1 3.905 . . . . . . . . 14 C H4' . 51079 1 136 . 1 . 1 14 14 C H5 H 1 5.290 . . . . . . . . 14 C H5 . 51079 1 137 . 1 . 1 14 14 C H6 H 1 7.415 . . . . . . . . 14 C H6 . 51079 1 138 . 1 . 1 14 14 C H41 H 1 8.105 . . . . . . . . 14 C H41 . 51079 1 139 . 1 . 1 14 14 C H42 H 1 6.778 . . . . . . . . 14 C H42 . 51079 1 140 . 1 . 1 14 14 C C2' C 13 74.752 . . . . . . . . 14 C C2' . 51079 1 141 . 1 . 1 14 14 C C3' C 13 66.714 . . . . . . . . 14 C C3' . 51079 1 142 . 1 . 1 14 14 C C4' C 13 80.473 . . . . . . . . 14 C C4' . 51079 1 143 . 1 . 1 14 14 C C5 C 13 95.347 . . . . . . . . 14 C C5 . 51079 1 144 . 1 . 1 14 14 C C6 C 13 138.522 . . . . . . . . 14 C C6 . 51079 1 stop_ save_