data_52936 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52936 _Entry.Title ; NMR characterisation of the antibiotic resistance-mediating 32mer RNA from the 23S ribosomal RNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-02-25 _Entry.Accession_date 2025-02-25 _Entry.Last_release_date 2025-02-25 _Entry.Original_release_date 2025-02-25 _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 Christina Muhs . . . . 52936 2 Lena Kemper . . . . 52936 3 Christian Richter . . . . 52936 4 Francesca Lavore . . . . 52936 5 Markus Weingarth . . . . 52936 6 Anna Wacker . . . . 52936 7 Harald Schwalbe . . . . 52936 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . ; Institute for Organic Chemistry and Chemical Biology, Goethe-University Frankfurt, Max-von-Laue-Str. 7, 60438 Frankfurt am Main, Germany ; . 52936 2 . ; Center for Biomolecular Magnetic Resonance (BMRZ), Goethe-University Frankfurt, Max-von-Laue-Str. 9, 60438 Frankfurt am Main, Germany ; . 52936 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52936 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 58 52936 '1H chemical shifts' 86 52936 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 . . 2025-11-15 . original BMRB . 52936 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52937 ; NMR characterisation of the antibiotic resistance-mediating 32mer RNA from the 23S ribosomal RNA, GGCGACGGACGG(X)AAGACCCCUAUCCGUCGCC ; 52936 BMRB 52938 ; NMR characterisation of the antibiotic resistance-mediating 32mer RNA from the 23S ribosomal RNA, GGCGACGGACGGAAAGACCCCUAUCCGUCGCC ; 52936 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52936 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40175819 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR characterisation of the antibiotic resistance-mediating 32mer RNA from the 23S ribosomal RNA ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 19 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 133 _Citation.Page_last 145 _Citation.Year 2025 _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 Christina Muhs . . . . 52936 1 2 Lena Kemper . . . . 52936 1 3 Christian Richter . . . . 52936 1 4 Francesca Lavore . . . . 52936 1 5 Markus Weingarth . . . . 52936 1 6 Anna Wacker . . . . 52936 1 7 Harald Schwalbe . . . . 52936 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '23 S ribosomal RNA' 52936 1 DMA 52936 1 'antibiotic resistance' 52936 1 'erythromycin methyl transferase' 52936 1 'solution NMR-spectroscopy' 52936 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52936 _Assembly.ID 1 _Assembly.Name 'DMA - RNA' _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 'DMA - RNA' 1 $entity_1 . . yes native no no . . . 52936 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52936 _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 ; CGGACGGXAAGACCCCUAUC CG ; _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 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 'Dimethylation (DMA) at Position N6 at the adenosine' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; CGGACGG(DMA)AAGACCCCUAUCCG; X 8 (author sequence: A 58) is a N6, N6-Dimethyladenosine. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 C . 52936 1 2 52 G . 52936 1 3 53 G . 52936 1 4 54 A . 52936 1 5 55 C . 52936 1 6 56 G . 52936 1 7 57 G . 52936 1 8 58 X . 52936 1 9 59 A . 52936 1 10 60 A . 52936 1 11 61 G . 52936 1 12 62 A . 52936 1 13 63 C . 52936 1 14 64 C . 52936 1 15 65 C . 52936 1 16 66 C . 52936 1 17 67 U . 52936 1 18 68 A . 52936 1 19 69 U . 52936 1 20 70 C . 52936 1 21 71 C . 52936 1 22 +1 G . 52936 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . C 1 1 52936 1 . G 2 2 52936 1 . G 3 3 52936 1 . A 4 4 52936 1 . C 5 5 52936 1 . G 6 6 52936 1 . G 7 7 52936 1 . X 8 8 52936 1 . A 9 9 52936 1 . A 10 10 52936 1 . G 11 11 52936 1 . A 12 12 52936 1 . C 13 13 52936 1 . C 14 14 52936 1 . C 15 15 52936 1 . C 16 16 52936 1 . U 17 17 52936 1 . A 18 18 52936 1 . U 19 19 52936 1 . C 20 20 52936 1 . C 21 21 52936 1 . G 22 22 52936 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 52936 _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 . 1313 organism . 'Streptococcus pneumoniae' 'Streptococcus pneumoniae' . . Bacteria . Streptococcus pneumoniae . . . . . . . . . . . . . 52936 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 52936 _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 . 'obtained from a vendor' . . . . . . . . . . . . . . . Dharmacon 52936 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52936 _Sample.ID 1 _Sample.Name DMA _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'DMA - RNA' 'natural abundance' . . 1 $entity_1 . . 700 . . uM . . . . 52936 1 2 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52936 1 3 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 52936 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 52936 _Sample_condition_list.ID 1 _Sample_condition_list.Name DMA _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 75 . mM 52936 1 pH 6.2 . pH 52936 1 temperature 298 . K 52936 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52936 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52936 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52936 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52936 2 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 52936 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AV 1200 neo' _NMR_spectrometer.Details '3mm 1H[13C,15N] Cryo TCI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1200 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 52936 _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-13C HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . aromatics 52936 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52936 1 3 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52936 1 4 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . "ribose C1'-H1'" 52936 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 52936 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 external indirect 0.25144953 'insert at center of a separate sample tube' . . . . 52936 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1 'insert at center of a separate sample tube' . . . . 52936 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 52936 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shift list DMA 298K' _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 1 '2D 1H-13C HMQC' . . . 52936 1 2 '2D 1H-1H TOCSY' . . . 52936 1 3 '2D 1H-1H NOESY' . . . 52936 1 4 '2D 1H-13C HSQC' . . . 52936 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 2 $software_2 . . 52936 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 C H1' H 1 5.640 0.001 . 1 . . . . . -1 C H1' . 52936 1 2 . 1 . 1 1 1 C H2' H 1 4.578 0.000 . 1 . . . . . -1 C H2' . 52936 1 3 . 1 . 1 1 1 C H5 H 1 5.996 0.000 . 1 . . . . . -1 C H5 . 52936 1 4 . 1 . 1 1 1 C H6 H 1 8.050 0.002 . 1 . . . . . -1 C H6 . 52936 1 5 . 1 . 1 1 1 C C1' C 13 93.794 0.000 . 1 . . . . . -1 C C1' . 52936 1 6 . 1 . 1 1 1 C C5 C 13 99.097 0.000 . 1 . . . . . -1 C C5 . 52936 1 7 . 1 . 1 1 1 C C6 C 13 142.973 0.000 . 1 . . . . . -1 C C6 . 52936 1 8 . 1 . 1 2 2 G H1 H 1 12.509 0.000 . 1 . . . . . 52 G H1 . 52936 1 9 . 1 . 1 2 2 G H1' H 1 5.833 0.000 . 1 . . . . . 52 G H1' . 52936 1 10 . 1 . 1 2 2 G H2' H 1 4.770 0.000 . 1 . . . . . 52 G H2' . 52936 1 11 . 1 . 1 2 2 G H8 H 1 7.794 0.001 . 1 . . . . . 52 G H8 . 52936 1 12 . 1 . 1 2 2 G C1' C 13 92.359 0.000 . 1 . . . . . 52 G C1' . 52936 1 13 . 1 . 1 2 2 G C8 C 13 136.656 0.000 . 1 . . . . . 52 G C8 . 52936 1 14 . 1 . 1 3 3 G H1 H 1 12.300 0.000 . 1 . . . . . 53 G H1 . 52936 1 15 . 1 . 1 3 3 G H1' H 1 5.725 0.001 . 1 . . . . . 53 G H1' . 52936 1 16 . 1 . 1 3 3 G H2' H 1 4.661 0.000 . 1 . . . . . 53 G H2' . 52936 1 17 . 1 . 1 3 3 G H8 H 1 7.217 0.001 . 1 . . . . . 53 G H8 . 52936 1 18 . 1 . 1 3 3 G C1' C 13 93.043 0.000 . 1 . . . . . 53 G C1' . 52936 1 19 . 1 . 1 3 3 G C8 C 13 136.174 0.000 . 1 . . . . . 53 G C8 . 52936 1 20 . 1 . 1 4 4 A H1' H 1 5.946 0.000 . 1 . . . . . 54 A H1' . 52936 1 21 . 1 . 1 4 4 A H2 H 1 7.835 0.001 . 1 . . . . . 54 A H2 . 52936 1 22 . 1 . 1 4 4 A H2' H 1 4.656 0.000 . 1 . . . . . 54 A H2' . 52936 1 23 . 1 . 1 4 4 A H8 H 1 7.561 0.001 . 1 . . . . . 54 A H8 . 52936 1 24 . 1 . 1 4 4 A C1' C 13 93.366 0.000 . 1 . . . . . 54 A C1' . 52936 1 25 . 1 . 1 4 4 A C2 C 13 154.114 0.000 . 1 . . . . . 54 A C2 . 52936 1 26 . 1 . 1 4 4 A C8 C 13 138.998 0.000 . 1 . . . . . 54 A C8 . 52936 1 27 . 1 . 1 5 5 C H1' H 1 5.371 0.001 . 1 . . . . . 55 C H1' . 52936 1 28 . 1 . 1 5 5 C H2' H 1 4.391 0.002 . 1 . . . . . 55 C H2' . 52936 1 29 . 1 . 1 5 5 C H5 H 1 5.441 0.001 . 1 . . . . . 55 C H5 . 52936 1 30 . 1 . 1 5 5 C H6 H 1 7.577 0.001 . 1 . . . . . 55 C H6 . 52936 1 31 . 1 . 1 5 5 C C1' C 13 93.123 0.000 . 1 . . . . . 55 C C1' . 52936 1 32 . 1 . 1 5 5 C C5 C 13 97.914 0.000 . 1 . . . . . 55 C C5 . 52936 1 33 . 1 . 1 5 5 C C6 C 13 140.689 0.000 . 1 . . . . . 55 C C6 . 52936 1 34 . 1 . 1 6 6 G H1' H 1 5.621 0.001 . 1 . . . . . 56 G H1' . 52936 1 35 . 1 . 1 6 6 G H2' H 1 4.615 0.000 . 1 . . . . . 56 G H2' . 52936 1 36 . 1 . 1 6 6 G H8 H 1 7.590 0.000 . 1 . . . . . 56 G H8 . 52936 1 37 . 1 . 1 6 6 G C1' C 13 92.975 0.000 . 1 . . . . . 56 G C1' . 52936 1 38 . 1 . 1 6 6 G C8 C 13 137.808 0.000 . 1 . . . . . 56 G C8 . 52936 1 39 . 1 . 1 7 7 G H1 H 1 12.349 0.000 . 1 . . . . . 57 G H1 . 52936 1 40 . 1 . 1 7 7 G H1' H 1 5.559 0.001 . 1 . . . . . 57 G H1' . 52936 1 41 . 1 . 1 7 7 G H2' H 1 4.587 0.000 . 1 . . . . . 57 G H2' . 52936 1 42 . 1 . 1 7 7 G H8 H 1 7.033 0.001 . 1 . . . . . 57 G H8 . 52936 1 43 . 1 . 1 7 7 G C1' C 13 93.167 0.000 . 1 . . . . . 57 G C1' . 52936 1 44 . 1 . 1 7 7 G C8 C 13 136.244 0.000 . 1 . . . . . 57 G C8 . 52936 1 45 . 1 . 1 8 8 X H1' H 1 5.882 0.000 . 1 . . . . . 58 A H1' . 52936 1 46 . 1 . 1 8 8 X H2 H 1 7.755 0.001 . 1 . . . . . 58 A H2 . 52936 1 47 . 1 . 1 8 8 X H2' H 1 4.759 0.000 . 1 . . . . . 58 A H2' . 52936 1 48 . 1 . 1 8 8 X H8 H 1 7.706 0.001 . 1 . . . . . 58 A H8 . 52936 1 49 . 1 . 1 8 8 X H61 H 1 3.025 0.002 . 2 . . . . . 58 A H61 . 52936 1 50 . 1 . 1 8 8 X H62 H 1 2.585 0.001 . 2 . . . . . 58 A H62 . 52936 1 51 . 1 . 1 8 8 X C1' C 13 93.172 0.000 . 1 . . . . . 58 A C1' . 52936 1 52 . 1 . 1 8 8 X C2 C 13 154.329 0.000 . 1 . . . . . 58 A C2 . 52936 1 53 . 1 . 1 8 8 X C8 C 13 137.478 0.000 . 1 . . . . . 58 A C8 . 52936 1 54 . 1 . 1 9 9 A H1' H 1 5.298 0.001 . 1 . . . . . 59 A H1' . 52936 1 55 . 1 . 1 9 9 A H2 H 1 7.739 0.001 . 1 . . . . . 59 A H2 . 52936 1 56 . 1 . 1 9 9 A H2' H 1 4.355 0.000 . 1 . . . . . 59 A H2' . 52936 1 57 . 1 . 1 9 9 A H8 H 1 7.707 0.001 . 1 . . . . . 59 A H8 . 52936 1 58 . 1 . 1 9 9 A C1' C 13 92.704 0.000 . 1 . . . . . 59 A C1' . 52936 1 59 . 1 . 1 9 9 A C2 C 13 154.129 0.000 . 1 . . . . . 59 A C2 . 52936 1 60 . 1 . 1 9 9 A C8 C 13 139.392 0.000 . 1 . . . . . 59 A C8 . 52936 1 61 . 1 . 1 10 10 A H1' H 1 5.570 0.001 . 1 . . . . . 60 A H1' . 52936 1 62 . 1 . 1 10 10 A H2 H 1 7.977 0.001 . 1 . . . . . 60 A H2 . 52936 1 63 . 1 . 1 10 10 A H2' H 1 4.364 0.000 . 1 . . . . . 60 A H2' . 52936 1 64 . 1 . 1 10 10 A H8 H 1 7.860 0.001 . 1 . . . . . 60 A H8 . 52936 1 65 . 1 . 1 10 10 A C1' C 13 91.440 0.000 . 1 . . . . . 60 A C1' . 52936 1 66 . 1 . 1 10 10 A C2 C 13 155.069 0.000 . 1 . . . . . 60 A C2 . 52936 1 67 . 1 . 1 10 10 A C8 C 13 140.351 0.000 . 1 . . . . . 60 A C8 . 52936 1 68 . 1 . 1 11 11 G H1' H 1 5.667 0.001 . 1 . . . . . 61 G H1' . 52936 1 69 . 1 . 1 11 11 G H2' H 1 4.763 0.000 . 1 . . . . . 61 G H2' . 52936 1 70 . 1 . 1 11 11 G H8 H 1 7.797 0.000 . 1 . . . . . 61 G H8 . 52936 1 71 . 1 . 1 11 11 G C1' C 13 90.342 0.000 . 1 . . . . . 61 G C1' . 52936 1 72 . 1 . 1 11 11 G C8 C 13 140.409 0.000 . 1 . . . . . 61 G C8 . 52936 1 73 . 1 . 1 12 12 A H1' H 1 5.982 0.000 . 1 . . . . . 62 A H1' . 52936 1 74 . 1 . 1 12 12 A H2 H 1 8.029 0.000 . 1 . . . . . 62 A H2 . 52936 1 75 . 1 . 1 12 12 A H2' H 1 4.819 0.000 . 1 . . . . . 62 A H2' . 52936 1 76 . 1 . 1 12 12 A H8 H 1 8.311 0.001 . 1 . . . . . 62 A H8 . 52936 1 77 . 1 . 1 12 12 A C1' C 13 91.602 0.000 . 1 . . . . . 62 A C1' . 52936 1 78 . 1 . 1 12 12 A C2 C 13 154.965 0.000 . 1 . . . . . 62 A C2 . 52936 1 79 . 1 . 1 12 12 A C8 C 13 141.537 0.000 . 1 . . . . . 62 A C8 . 52936 1 80 . 1 . 1 13 13 C H1' H 1 5.603 0.001 . 1 . . . . . 63 C H1' . 52936 1 81 . 1 . 1 13 13 C H2' H 1 4.435 0.000 . 1 . . . . . 63 C H2' . 52936 1 82 . 1 . 1 13 13 C H5 H 1 5.604 0.003 . 1 . . . . . 63 C H5 . 52936 1 83 . 1 . 1 13 13 C H6 H 1 7.623 0.001 . 1 . . . . . 63 C H6 . 52936 1 84 . 1 . 1 13 13 C C1' C 13 93.076 0.000 . 1 . . . . . 63 C C1' . 52936 1 85 . 1 . 1 13 13 C C5 C 13 97.978 0.000 . 1 . . . . . 63 C C5 . 52936 1 86 . 1 . 1 13 13 C C6 C 13 142.006 0.000 . 1 . . . . . 63 C C6 . 52936 1 87 . 1 . 1 14 14 C H1' H 1 5.705 0.001 . 1 . . . . . 64 C H1' . 52936 1 88 . 1 . 1 14 14 C H2' H 1 4.395 0.000 . 1 . . . . . 64 C H2' . 52936 1 89 . 1 . 1 14 14 C H5 H 1 5.883 0.001 . 1 . . . . . 64 C H5 . 52936 1 90 . 1 . 1 14 14 C H6 H 1 7.797 0.001 . 1 . . . . . 64 C H6 . 52936 1 91 . 1 . 1 14 14 C C1' C 13 93.118 0.000 . 1 . . . . . 64 C C1' . 52936 1 92 . 1 . 1 14 14 C C5 C 13 98.819 0.000 . 1 . . . . . 64 C C5 . 52936 1 93 . 1 . 1 14 14 C C6 C 13 142.274 0.000 . 1 . . . . . 64 C C6 . 52936 1 94 . 1 . 1 15 15 C H5 H 1 5.935 0.000 . 1 . . . . . 65 C H5 . 52936 1 95 . 1 . 1 15 15 C H6 H 1 7.840 0.002 . 1 . . . . . 65 C H6 . 52936 1 96 . 1 . 1 15 15 C C5 C 13 98.872 0.000 . 1 . . . . . 65 C C5 . 52936 1 97 . 1 . 1 15 15 C C6 C 13 142.351 0.000 . 1 . . . . . 65 C C6 . 52936 1 98 . 1 . 1 16 16 C H5 H 1 5.785 0.002 . 1 . . . . . 66 C H5 . 52936 1 99 . 1 . 1 16 16 C H6 H 1 7.783 0.001 . 1 . . . . . 66 C H6 . 52936 1 100 . 1 . 1 16 16 C C5 C 13 98.392 0.000 . 1 . . . . . 66 C C5 . 52936 1 101 . 1 . 1 16 16 C C6 C 13 141.998 0.000 . 1 . . . . . 66 C C6 . 52936 1 102 . 1 . 1 17 17 U H1' H 1 5.636 0.040 . 1 . . . . . 67 U H1' . 52936 1 103 . 1 . 1 17 17 U H5 H 1 5.757 0.001 . 1 . . . . . 67 U H5 . 52936 1 104 . 1 . 1 17 17 U H6 H 1 7.857 0.002 . 1 . . . . . 67 U H6 . 52936 1 105 . 1 . 1 17 17 U C1' C 13 94.540 0.000 . 1 . . . . . 67 U C1' . 52936 1 106 . 1 . 1 17 17 U C5 C 13 104.945 0.000 . 1 . . . . . 67 U C5 . 52936 1 107 . 1 . 1 17 17 U C6 C 13 141.718 0.000 . 1 . . . . . 67 U C6 . 52936 1 108 . 1 . 1 18 18 A H1' H 1 6.010 0.001 . 1 . . . . . 68 A H1' . 52936 1 109 . 1 . 1 18 18 A H2 H 1 8.128 0.000 . 1 . . . . . 68 A H2 . 52936 1 110 . 1 . 1 18 18 A H2' H 1 4.759 0.000 . 1 . . . . . 68 A H2' . 52936 1 111 . 1 . 1 18 18 A H8 H 1 8.394 0.001 . 1 . . . . . 68 A H8 . 52936 1 112 . 1 . 1 18 18 A C1' C 13 93.467 0.000 . 1 . . . . . 68 A C1' . 52936 1 113 . 1 . 1 18 18 A C2 C 13 149.215 0.000 . 1 . . . . . 68 A C2 . 52936 1 114 . 1 . 1 18 18 A C8 C 13 142.420 0.000 . 1 . . . . . 68 A C8 . 52936 1 115 . 1 . 1 19 19 U H1' H 1 5.334 0.001 . 1 . . . . . 69 U H1' . 52936 1 116 . 1 . 1 19 19 U H2' H 1 4.338 0.000 . 1 . . . . . 69 U H2' . 52936 1 117 . 1 . 1 19 19 U H5 H 1 5.374 0.000 . 1 . . . . . 69 U H5 . 52936 1 118 . 1 . 1 19 19 U H6 H 1 7.688 0.002 . 1 . . . . . 69 U H6 . 52936 1 119 . 1 . 1 19 19 U C1' C 13 93.440 0.000 . 1 . . . . . 69 U C1' . 52936 1 120 . 1 . 1 19 19 U C5 C 13 103.289 0.000 . 1 . . . . . 69 U C5 . 52936 1 121 . 1 . 1 19 19 U C6 C 13 141.400 0.000 . 1 . . . . . 69 U C6 . 52936 1 122 . 1 . 1 20 20 C H1' H 1 5.581 0.001 . 1 . . . . . 70 C H1' . 52936 1 123 . 1 . 1 20 20 C H2' H 1 4.309 0.000 . 1 . . . . . 70 C H2' . 52936 1 124 . 1 . 1 20 20 C H5 H 1 5.610 0.001 . 1 . . . . . 70 C H5 . 52936 1 125 . 1 . 1 20 20 C H6 H 1 7.876 0.001 . 1 . . . . . 70 C H6 . 52936 1 126 . 1 . 1 20 20 C H41 H 1 8.346 0.000 . 1 . . . . . 70 C H41 . 52936 1 127 . 1 . 1 20 20 C H42 H 1 6.966 0.000 . 1 . . . . . 70 C H42 . 52936 1 128 . 1 . 1 20 20 C C1' C 13 94.017 0.000 . 1 . . . . . 70 C C1' . 52936 1 129 . 1 . 1 20 20 C C5 C 13 97.436 0.000 . 1 . . . . . 70 C C5 . 52936 1 130 . 1 . 1 20 20 C C6 C 13 141.871 0.000 . 1 . . . . . 70 C C6 . 52936 1 131 . 1 . 1 21 21 C H1' H 1 5.452 0.000 . 1 . . . . . 71 C H1' . 52936 1 132 . 1 . 1 21 21 C H2' H 1 4.314 0.000 . 1 . . . . . 71 C H2' . 52936 1 133 . 1 . 1 21 21 C H5 H 1 5.454 0.001 . 1 . . . . . 71 C H5 . 52936 1 134 . 1 . 1 21 21 C H6 H 1 7.656 0.001 . 1 . . . . . 71 C H6 . 52936 1 135 . 1 . 1 21 21 C H41 H 1 8.247 0.001 . 1 . . . . . 71 C H41 . 52936 1 136 . 1 . 1 21 21 C H42 H 1 6.743 0.000 . 1 . . . . . 71 C H42 . 52936 1 137 . 1 . 1 21 21 C C1' C 13 94.137 0.000 . 1 . . . . . 71 C C1' . 52936 1 138 . 1 . 1 21 21 C C5 C 13 98.007 0.000 . 1 . . . . . 71 C C5 . 52936 1 139 . 1 . 1 21 21 C C6 C 13 140.806 0.000 . 1 . . . . . 71 C C6 . 52936 1 140 . 1 . 1 22 22 G H1' H 1 5.807 0.000 . 1 . . . . . +1 G H1' . 52936 1 141 . 1 . 1 22 22 G H2' H 1 4.108 0.000 . 1 . . . . . +1 G H2' . 52936 1 142 . 1 . 1 22 22 G H8 H 1 7.603 0.000 . 1 . . . . . +1 G H8 . 52936 1 143 . 1 . 1 22 22 G C1' C 13 91.234 0.000 . 1 . . . . . +1 G C1' . 52936 1 144 . 1 . 1 22 22 G C8 C 13 137.449 0.000 . 1 . . . . . +1 G C8 . 52936 1 stop_ save_