data_31106 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31106 _Entry.Title ; The FARFAR-MD-NMR ensemble of an HIV-1 TAR excited state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-09-07 _Entry.Accession_date 2023-09-07 _Entry.Last_release_date 2023-10-09 _Entry.Original_release_date 2023-10-09 _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 NMR' _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 A. Geng A. . . . 31106 2 L. Ganser L. . . . 31106 3 R. Roy R. . . . 31106 4 H. Shi H. . . . 31106 5 S. Pratihar S. . . . 31106 6 D. Case D. A. . . 31106 7 H. Al-Hashimi H. M. . . 31106 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HIV-1 transactivation response element' . 31106 RNA . 31106 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 31106 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 87 31106 '15N chemical shifts' 12 31106 '1H chemical shifts' 100 31106 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 . . 2024-01-11 2023-09-07 update BMRB 'update entry citation' 31106 1 . . 2023-10-16 2023-09-07 original author 'original release' 31106 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8U3M 'BMRB Entry Tracking System' 31106 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31106 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38114465 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An RNA excited conformational state at atomic resolution ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD 0353 _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 8432 _Citation.Page_last 8432 _Citation.Year 2023 _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 A. Geng A. . . . 31106 1 2 L. Ganser L. . . . 31106 1 3 R. Roy R. . . . 31106 1 4 H. Shi H. . . . 31106 1 5 S. Pratihar S. . . . 31106 1 6 D. Case D. A. . . 31106 1 7 H. Al-Hashimi H. M. . . 31106 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31106 _Assembly.ID 1 _Assembly.Name 'The excited state of HIV-1 transactivation response element (31-MER)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31106 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31106 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGCAGAUCUGAGCCUUCGGG AGCUCUCUGCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9918.902 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 17 G . 31106 1 2 18 G . 31106 1 3 19 C . 31106 1 4 20 A . 31106 1 5 21 G . 31106 1 6 22 A . 31106 1 7 23 U . 31106 1 8 24 C . 31106 1 9 25 U . 31106 1 10 26 G . 31106 1 11 27 A . 31106 1 12 28 G . 31106 1 13 29 C . 31106 1 14 30 C . 31106 1 15 31 U . 31106 1 16 32 U . 31106 1 17 33 C . 31106 1 18 34 G . 31106 1 19 35 G . 31106 1 20 36 G . 31106 1 21 37 A . 31106 1 22 38 G . 31106 1 23 39 C . 31106 1 24 40 U . 31106 1 25 41 C . 31106 1 26 42 U . 31106 1 27 43 C . 31106 1 28 44 U . 31106 1 29 45 G . 31106 1 30 46 C . 31106 1 31 47 C . 31106 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 31106 1 . G 2 2 31106 1 . C 3 3 31106 1 . A 4 4 31106 1 . G 5 5 31106 1 . A 6 6 31106 1 . U 7 7 31106 1 . C 8 8 31106 1 . U 9 9 31106 1 . G 10 10 31106 1 . A 11 11 31106 1 . G 12 12 31106 1 . C 13 13 31106 1 . C 14 14 31106 1 . U 15 15 31106 1 . U 16 16 31106 1 . C 17 17 31106 1 . G 18 18 31106 1 . G 19 19 31106 1 . G 20 20 31106 1 . A 21 21 31106 1 . G 22 22 31106 1 . C 23 23 31106 1 . U 24 24 31106 1 . C 25 25 31106 1 . U 26 26 31106 1 . C 27 27 31106 1 . U 28 28 31106 1 . G 29 29 31106 1 . C 30 30 31106 1 . C 31 31 31106 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 31106 _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 . 11676 organism . 'Human immunodeficiency virus 1' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 31106 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 31106 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31106 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31106 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-100% 13C; U-100% 15N] UUCGES2_TAR, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 UUCGES2_TAR '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 31106 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 31106 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 25 . mM 31106 1 pH 6.4 . pH 31106 1 pressure 1 . atm 31106 1 temperature 298 . K 31106 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31106 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31106 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31106 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31106 _Software.ID 2 _Software.Type . _Software.Name Rosetta _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Honglue Shi' . . 31106 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31106 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31106 _Software.ID 3 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . 31106 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31106 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 31106 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'triple-resonance cryogenic probes' _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 31106 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 31106 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 31106 _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 HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31106 1 2 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31106 1 3 '2D 1H-13C HSQC sugar' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31106 1 4 '2D 1H-13C HSQC sugar' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31106 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31106 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31106 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31106 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 31106 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 internal indirect 0.251449530 . . . . . 31106 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31106 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31106 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 31106 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 HSQC aromatic' . . . 31106 1 2 '2D 1H-13C HSQC aromatic' . . . 31106 1 3 '2D 1H-13C HSQC sugar' . . . 31106 1 4 '2D 1H-13C HSQC sugar' . . . 31106 1 5 '2D 1H-15N HSQC' . . . 31106 1 6 '2D 1H-15N HSQC' . . . 31106 1 7 '2D 1H-1H NOESY' . . . 31106 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 2 2 G H1 H 1 13.315 . . . . . . . A 18 G H1 . 31106 1 2 . 1 . 1 2 2 G H1' H 1 5.946 . . . . . . . A 18 G H1' . 31106 1 3 . 1 . 1 2 2 G H4' H 1 4.55 . . . . . . . A 18 G H4' . 31106 1 4 . 1 . 1 2 2 G H8 H 1 7.649 . . . . . . . A 18 G H8 . 31106 1 5 . 1 . 1 2 2 G C1' C 13 93.042 . . . . . . . A 18 G C1' . 31106 1 6 . 1 . 1 2 2 G C4' C 13 82.524 . . . . . . . A 18 G C4' . 31106 1 7 . 1 . 1 2 2 G C8 C 13 136.94 . . . . . . . A 18 G C8 . 31106 1 8 . 1 . 1 2 2 G N1 N 15 148.512 . . . . . . . A 18 G N1 . 31106 1 9 . 1 . 1 3 3 C H1' H 1 5.541 . . . . . . . A 19 C H1' . 31106 1 10 . 1 . 1 3 3 C H4' H 1 4.425 . . . . . . . A 19 C H4' . 31106 1 11 . 1 . 1 3 3 C H5 H 1 5.288 . . . . . . . A 19 C H5 . 31106 1 12 . 1 . 1 3 3 C H6 H 1 7.63 . . . . . . . A 19 C H6 . 31106 1 13 . 1 . 1 3 3 C C1' C 13 93.861 . . . . . . . A 19 C C1' . 31106 1 14 . 1 . 1 3 3 C C4' C 13 81.792 . . . . . . . A 19 C C4' . 31106 1 15 . 1 . 1 3 3 C C5 C 13 94.566 . . . . . . . A 19 C C5 . 31106 1 16 . 1 . 1 3 3 C C6 C 13 140.697 . . . . . . . A 19 C C6 . 31106 1 17 . 1 . 1 4 4 A H1' H 1 5.97 . . . . . . . A 20 A H1' . 31106 1 18 . 1 . 1 4 4 A H2 H 1 7.003 . . . . . . . A 20 A H2 . 31106 1 19 . 1 . 1 4 4 A H4' H 1 4.478 . . . . . . . A 20 A H4' . 31106 1 20 . 1 . 1 4 4 A H8 H 1 7.962 . . . . . . . A 20 A H8 . 31106 1 21 . 1 . 1 4 4 A C1' C 13 93.028 . . . . . . . A 20 A C1' . 31106 1 22 . 1 . 1 4 4 A C2 C 13 152.386 . . . . . . . A 20 A C2 . 31106 1 23 . 1 . 1 4 4 A C4' C 13 81.916 . . . . . . . A 20 A C4' . 31106 1 24 . 1 . 1 4 4 A C8 C 13 139.42 . . . . . . . A 20 A C8 . 31106 1 25 . 1 . 1 5 5 G H1 H 1 12.794 . . . . . . . A 21 G H1 . 31106 1 26 . 1 . 1 5 5 G H1' H 1 5.423 . . . . . . . A 21 G H1' . 31106 1 27 . 1 . 1 5 5 G H4' H 1 4.422 . . . . . . . A 21 G H4' . 31106 1 28 . 1 . 1 5 5 G H8 H 1 7.075 . . . . . . . A 21 G H8 . 31106 1 29 . 1 . 1 5 5 G C1' C 13 93.169 . . . . . . . A 21 G C1' . 31106 1 30 . 1 . 1 5 5 G C4' C 13 82.334 . . . . . . . A 21 G C4' . 31106 1 31 . 1 . 1 5 5 G C8 C 13 136.04 . . . . . . . A 21 G C8 . 31106 1 32 . 1 . 1 5 5 G N1 N 15 147.109 . . . . . . . A 21 G N1 . 31106 1 33 . 1 . 1 6 6 A H1' H 1 6.08 . . . . . . . A 22 A H1' . 31106 1 34 . 1 . 1 6 6 A H2 H 1 7.785 . . . . . . . A 22 A H2 . 31106 1 35 . 1 . 1 6 6 A H4' H 1 4.551 . . . . . . . A 22 A H4' . 31106 1 36 . 1 . 1 6 6 A H8 H 1 7.886 . . . . . . . A 22 A H8 . 31106 1 37 . 1 . 1 6 6 A C1' C 13 90.574 . . . . . . . A 22 A C1' . 31106 1 38 . 1 . 1 6 6 A C2 C 13 154.396 . . . . . . . A 22 A C2 . 31106 1 39 . 1 . 1 6 6 A C4' C 13 82.536 . . . . . . . A 22 A C4' . 31106 1 40 . 1 . 1 6 6 A C8 C 13 140.301 . . . . . . . A 22 A C8 . 31106 1 41 . 1 . 1 7 7 U H1' H 1 5.923 . . . . . . . A 23 U H1' . 31106 1 42 . 1 . 1 7 7 U H4' H 1 4.37 . . . . . . . A 23 U H4' . 31106 1 43 . 1 . 1 7 7 U H5 H 1 5.862 . . . . . . . A 23 U H5 . 31106 1 44 . 1 . 1 7 7 U H6 H 1 7.916 . . . . . . . A 23 U H6 . 31106 1 45 . 1 . 1 7 7 U C1' C 13 91.798 . . . . . . . A 23 U C1' . 31106 1 46 . 1 . 1 7 7 U C4' C 13 84.568 . . . . . . . A 23 U C4' . 31106 1 47 . 1 . 1 7 7 U C5 C 13 102.007 . . . . . . . A 23 U C5 . 31106 1 48 . 1 . 1 7 7 U C6 C 13 144.105 . . . . . . . A 23 U C6 . 31106 1 49 . 1 . 1 8 8 C H1' H 1 5.61 . . . . . . . A 24 C H1' . 31106 1 50 . 1 . 1 8 8 C H4' H 1 4.442 . . . . . . . A 24 C H4' . 31106 1 51 . 1 . 1 8 8 C H6 H 1 7.603 . . . . . . . A 24 C H6 . 31106 1 52 . 1 . 1 8 8 C C1' C 13 94.638 . . . . . . . A 24 C C1' . 31106 1 53 . 1 . 1 8 8 C C4' C 13 82.078 . . . . . . . A 24 C C4' . 31106 1 54 . 1 . 1 8 8 C C6 C 13 142.959 . . . . . . . A 24 C C6 . 31106 1 55 . 1 . 1 9 9 U H1' H 1 5.506 . . . . . . . A 25 U H1' . 31106 1 56 . 1 . 1 9 9 U H3 H 1 10.306 . . . . . . . A 25 U H3 . 31106 1 57 . 1 . 1 9 9 U H4' H 1 4.333 . . . . . . . A 25 U H4' . 31106 1 58 . 1 . 1 9 9 U H6 H 1 7.807 . . . . . . . A 25 U H6 . 31106 1 59 . 1 . 1 9 9 U C1' C 13 94.004 . . . . . . . A 25 U C1' . 31106 1 60 . 1 . 1 9 9 U C4' C 13 82.313 . . . . . . . A 25 U C4' . 31106 1 61 . 1 . 1 9 9 U C6 C 13 141.66 . . . . . . . A 25 U C6 . 31106 1 62 . 1 . 1 9 9 U N3 N 15 156.291 . . . . . . . A 25 U N3 . 31106 1 63 . 1 . 1 10 10 G H1 H 1 12.948 . . . . . . . A 26 G H1 . 31106 1 64 . 1 . 1 10 10 G H4' H 1 4.526 . . . . . . . A 26 G H4' . 31106 1 65 . 1 . 1 10 10 G H8 H 1 7.973 . . . . . . . A 26 G H8 . 31106 1 66 . 1 . 1 10 10 G C4' C 13 82.29 . . . . . . . A 26 G C4' . 31106 1 67 . 1 . 1 10 10 G C8 C 13 137.907 . . . . . . . A 26 G C8 . 31106 1 68 . 1 . 1 10 10 G N1 N 15 148.405 . . . . . . . A 26 G N1 . 31106 1 69 . 1 . 1 11 11 A H1' H 1 6.13 . . . . . . . A 27 A H1' . 31106 1 70 . 1 . 1 11 11 A H2 H 1 7.772 . . . . . . . A 27 A H2 . 31106 1 71 . 1 . 1 11 11 A H8 H 1 8.298 . . . . . . . A 27 A H8 . 31106 1 72 . 1 . 1 11 11 A C1' C 13 90.361 . . . . . . . A 27 A C1' . 31106 1 73 . 1 . 1 11 11 A C2 C 13 153.799 . . . . . . . A 27 A C2 . 31106 1 74 . 1 . 1 11 11 A C8 C 13 140.857 . . . . . . . A 27 A C8 . 31106 1 75 . 1 . 1 12 12 G H1 H 1 12.898 . . . . . . . A 28 G H1 . 31106 1 76 . 1 . 1 12 12 G H1' H 1 5.807 . . . . . . . A 28 G H1' . 31106 1 77 . 1 . 1 12 12 G H8 H 1 7.358 . . . . . . . A 28 G H8 . 31106 1 78 . 1 . 1 12 12 G C1' C 13 93.339 . . . . . . . A 28 G C1' . 31106 1 79 . 1 . 1 12 12 G C8 C 13 137.041 . . . . . . . A 28 G C8 . 31106 1 80 . 1 . 1 13 13 C H5 H 1 5.155 . . . . . . . A 29 C H5 . 31106 1 81 . 1 . 1 13 13 C H6 H 1 7.542 . . . . . . . A 29 C H6 . 31106 1 82 . 1 . 1 13 13 C C5 C 13 94.46 . . . . . . . A 29 C C5 . 31106 1 83 . 1 . 1 13 13 C C6 C 13 140.844 . . . . . . . A 29 C C6 . 31106 1 84 . 1 . 1 14 14 C H1' H 1 5.423 . . . . . . . A 30 C H1' . 31106 1 85 . 1 . 1 14 14 C H5 H 1 5.467 . . . . . . . A 30 C H5 . 31106 1 86 . 1 . 1 14 14 C C1' C 13 93.816 . . . . . . . A 30 C C1' . 31106 1 87 . 1 . 1 14 14 C C5 C 13 94.56 . . . . . . . A 30 C C5 . 31106 1 88 . 1 . 1 15 15 U H1' H 1 5.581 . . . . . . . A 51 U H1' . 31106 1 89 . 1 . 1 15 15 U H4' H 1 4.334 . . . . . . . A 51 U H4' . 31106 1 90 . 1 . 1 15 15 U H5 H 1 5.831 . . . . . . . A 51 U H5 . 31106 1 91 . 1 . 1 15 15 U H6 H 1 7.741 . . . . . . . A 51 U H6 . 31106 1 92 . 1 . 1 15 15 U C1' C 13 94.486 . . . . . . . A 51 U C1' . 31106 1 93 . 1 . 1 15 15 U C4' C 13 82.315 . . . . . . . A 51 U C4' . 31106 1 94 . 1 . 1 15 15 U C5 C 13 102.199 . . . . . . . A 51 U C5 . 31106 1 95 . 1 . 1 15 15 U C6 C 13 140.538 . . . . . . . A 51 U C6 . 31106 1 96 . 1 . 1 16 16 U H1' H 1 6.117 . . . . . . . A 52 U H1' . 31106 1 97 . 1 . 1 16 16 U H4' H 1 4.471 . . . . . . . A 52 U H4' . 31106 1 98 . 1 . 1 16 16 U H5 H 1 5.864 . . . . . . . A 52 U H5 . 31106 1 99 . 1 . 1 16 16 U H6 H 1 8.038 . . . . . . . A 52 U H6 . 31106 1 100 . 1 . 1 16 16 U C1' C 13 89.265 . . . . . . . A 52 U C1' . 31106 1 101 . 1 . 1 16 16 U C4' C 13 86.972 . . . . . . . A 52 U C4' . 31106 1 102 . 1 . 1 16 16 U C5 C 13 102.433 . . . . . . . A 52 U C5 . 31106 1 103 . 1 . 1 16 16 U C6 C 13 144.765 . . . . . . . A 52 U C6 . 31106 1 104 . 1 . 1 17 17 C H1' H 1 5.96 . . . . . . . A 53 C H1' . 31106 1 105 . 1 . 1 17 17 C H4' H 1 3.771 . . . . . . . A 53 C H4' . 31106 1 106 . 1 . 1 17 17 C H5 H 1 6.123 . . . . . . . A 53 C H5 . 31106 1 107 . 1 . 1 17 17 C H6 H 1 7.694 . . . . . . . A 53 C H6 . 31106 1 108 . 1 . 1 17 17 C C1' C 13 89.092 . . . . . . . A 53 C C1' . 31106 1 109 . 1 . 1 17 17 C C4' C 13 84.416 . . . . . . . A 53 C C4' . 31106 1 110 . 1 . 1 17 17 C C5 C 13 95.608 . . . . . . . A 53 C C5 . 31106 1 111 . 1 . 1 17 17 C C6 C 13 142.872 . . . . . . . A 53 C C6 . 31106 1 112 . 1 . 1 18 18 G H1 H 1 12.502 . . . . . . . A 54 G H1 . 31106 1 113 . 1 . 1 18 18 G H1' H 1 5.727 . . . . . . . A 54 G H1' . 31106 1 114 . 1 . 1 18 18 G H8 H 1 7.358 . . . . . . . A 54 G H8 . 31106 1 115 . 1 . 1 18 18 G C1' C 13 93.078 . . . . . . . A 54 G C1' . 31106 1 116 . 1 . 1 18 18 G C8 C 13 136.881 . . . . . . . A 54 G C8 . 31106 1 117 . 1 . 1 18 18 G N1 N 15 147.73 . . . . . . . A 54 G N1 . 31106 1 118 . 1 . 1 19 19 G H1 H 1 12.885 . . . . . . . A 33 G H1 . 31106 1 119 . 1 . 1 19 19 G N1 N 15 147.239 . . . . . . . A 33 G N1 . 31106 1 120 . 1 . 1 20 20 G H1 H 1 12.537 . . . . . . . A 34 G H1 . 31106 1 121 . 1 . 1 20 20 G H1' H 1 5.646 . . . . . . . A 34 G H1' . 31106 1 122 . 1 . 1 20 20 G H8 H 1 7.132 . . . . . . . A 34 G H8 . 31106 1 123 . 1 . 1 20 20 G C1' C 13 93.103 . . . . . . . A 34 G C1' . 31106 1 124 . 1 . 1 20 20 G C8 C 13 136.782 . . . . . . . A 34 G C8 . 31106 1 125 . 1 . 1 20 20 G N1 N 15 147.8 . . . . . . . A 34 G N1 . 31106 1 126 . 1 . 1 21 21 A H1' H 1 6.164 . . . . . . . A 35 A H1' . 31106 1 127 . 1 . 1 21 21 A H2 H 1 7.894 . . . . . . . A 35 A H2 . 31106 1 128 . 1 . 1 21 21 A H8 H 1 8.164 . . . . . . . A 35 A H8 . 31106 1 129 . 1 . 1 21 21 A C1' C 13 91.583 . . . . . . . A 35 A C1' . 31106 1 130 . 1 . 1 21 21 A C2 C 13 153.972 . . . . . . . A 35 A C2 . 31106 1 131 . 1 . 1 21 21 A C8 C 13 139.96 . . . . . . . A 35 A C8 . 31106 1 132 . 1 . 1 23 23 C H1' H 1 5.623 . . . . . . . A 37 C H1' . 31106 1 133 . 1 . 1 23 23 C H5 H 1 5.264 . . . . . . . A 37 C H5 . 31106 1 134 . 1 . 1 23 23 C H6 H 1 7.367 . . . . . . . A 37 C H6 . 31106 1 135 . 1 . 1 23 23 C C1' C 13 94.3 . . . . . . . A 37 C C1' . 31106 1 136 . 1 . 1 23 23 C C5 C 13 94.957 . . . . . . . A 37 C C5 . 31106 1 137 . 1 . 1 23 23 C C6 C 13 140.637 . . . . . . . A 37 C C6 . 31106 1 138 . 1 . 1 24 24 U H1' H 1 5.584 . . . . . . . A 38 U H1' . 31106 1 139 . 1 . 1 24 24 U H3 H 1 11.243 . . . . . . . A 38 U H3 . 31106 1 140 . 1 . 1 24 24 U H4' H 1 4.388 . . . . . . . A 38 U H4' . 31106 1 141 . 1 . 1 24 24 U H5 H 1 5.727 . . . . . . . A 38 U H5 . 31106 1 142 . 1 . 1 24 24 U H6 H 1 7.851 . . . . . . . A 38 U H6 . 31106 1 143 . 1 . 1 24 24 U C1' C 13 93.874 . . . . . . . A 38 U C1' . 31106 1 144 . 1 . 1 24 24 U C4' C 13 82.279 . . . . . . . A 38 U C4' . 31106 1 145 . 1 . 1 24 24 U C5 C 13 99.967 . . . . . . . A 38 U C5 . 31106 1 146 . 1 . 1 24 24 U C6 C 13 142.808 . . . . . . . A 38 U C6 . 31106 1 147 . 1 . 1 24 24 U N3 N 15 157.425 . . . . . . . A 38 U N3 . 31106 1 148 . 1 . 1 25 25 C H1' H 1 5.737 . . . . . . . A 39 C H1' . 31106 1 149 . 1 . 1 25 25 C H4' H 1 4.337 . . . . . . . A 39 C H4' . 31106 1 150 . 1 . 1 25 25 C H5 H 1 5.812 . . . . . . . A 39 C H5 . 31106 1 151 . 1 . 1 25 25 C H6 H 1 8.018 . . . . . . . A 39 C H6 . 31106 1 152 . 1 . 1 25 25 C C1' C 13 93.926 . . . . . . . A 39 C C1' . 31106 1 153 . 1 . 1 25 25 C C4' C 13 81.833 . . . . . . . A 39 C C4' . 31106 1 154 . 1 . 1 25 25 C C5 C 13 94.774 . . . . . . . A 39 C C5 . 31106 1 155 . 1 . 1 25 25 C C6 C 13 142.037 . . . . . . . A 39 C C6 . 31106 1 156 . 1 . 1 26 26 U H1' H 1 5.502 . . . . . . . A 40 U H1' . 31106 1 157 . 1 . 1 26 26 U H3 H 1 13.358 . . . . . . . A 40 U H3 . 31106 1 158 . 1 . 1 26 26 U H4' H 1 4.443 . . . . . . . A 40 U H4' . 31106 1 159 . 1 . 1 26 26 U H5 H 1 5.449 . . . . . . . A 40 U H5 . 31106 1 160 . 1 . 1 26 26 U H6 H 1 7.907 . . . . . . . A 40 U H6 . 31106 1 161 . 1 . 1 26 26 U C1' C 13 93.663 . . . . . . . A 40 U C1' . 31106 1 162 . 1 . 1 26 26 U C4' C 13 82.053 . . . . . . . A 40 U C4' . 31106 1 163 . 1 . 1 26 26 U C5 C 13 100.69 . . . . . . . A 40 U C5 . 31106 1 164 . 1 . 1 26 26 U C6 C 13 141.929 . . . . . . . A 40 U C6 . 31106 1 165 . 1 . 1 26 26 U N3 N 15 162.111 . . . . . . . A 40 U N3 . 31106 1 166 . 1 . 1 29 29 G H1 H 1 12.551 . . . . . . . A 43 G H1 . 31106 1 167 . 1 . 1 29 29 G H1' H 1 5.825 . . . . . . . A 43 G H1' . 31106 1 168 . 1 . 1 29 29 G H4' H 1 4.478 . . . . . . . A 43 G H4' . 31106 1 169 . 1 . 1 29 29 G C1' C 13 92.683 . . . . . . . A 43 G C1' . 31106 1 170 . 1 . 1 29 29 G C4' C 13 81.916 . . . . . . . A 43 G C4' . 31106 1 171 . 1 . 1 29 29 G N1 N 15 147.817 . . . . . . . A 43 G N1 . 31106 1 172 . 1 . 1 30 30 C H1' H 1 5.501 . . . . . . . A 44 C H1' . 31106 1 173 . 1 . 1 30 30 C H4' H 1 4.368 . . . . . . . A 44 C H4' . 31106 1 174 . 1 . 1 30 30 C H5 H 1 5.241 . . . . . . . A 44 C H5 . 31106 1 175 . 1 . 1 30 30 C H6 H 1 7.694 . . . . . . . A 44 C H6 . 31106 1 176 . 1 . 1 30 30 C C1' C 13 94.149 . . . . . . . A 44 C C1' . 31106 1 177 . 1 . 1 30 30 C C4' C 13 81.839 . . . . . . . A 44 C C4' . 31106 1 178 . 1 . 1 30 30 C C5 C 13 94.005 . . . . . . . A 44 C C5 . 31106 1 179 . 1 . 1 30 30 C C6 C 13 140.994 . . . . . . . A 44 C C6 . 31106 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 31106 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _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 HSQC aromatic' . . . 31106 2 2 '2D 1H-13C HSQC aromatic' . . . 31106 2 3 '2D 1H-13C HSQC sugar' . . . 31106 2 4 '2D 1H-13C HSQC sugar' . . . 31106 2 5 '2D 1H-15N HSQC' . . . 31106 2 6 '2D 1H-15N HSQC' . . . 31106 2 7 '2D 1H-1H NOESY' . . . 31106 2 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 18 18 G H1 H 1 9.847 . . . . . . . A 54 G H1 . 31106 2 2 . 1 . 1 18 18 G H1' H 1 5.984 . . . . . . . A 54 G H1' . 31106 2 3 . 1 . 1 18 18 G H8 H 1 7.896 . . . . . . . A 54 G H8 . 31106 2 4 . 1 . 1 18 18 G C1' C 13 94.529 . . . . . . . A 54 G C1' . 31106 2 5 . 1 . 1 18 18 G C8 C 13 143.026 . . . . . . . A 54 G C8 . 31106 2 6 . 1 . 1 18 18 G N1 N 15 143.413 . . . . . . . A 54 G N1 . 31106 2 7 . 1 . 1 23 23 C H1' H 1 5.496 . . . . . . . A 37 C H1' . 31106 2 8 . 1 . 1 23 23 C H5 H 1 5.978 . . . . . . . A 37 C H5 . 31106 2 9 . 1 . 1 23 23 C H6 H 1 7.917 . . . . . . . A 37 C H6 . 31106 2 10 . 1 . 1 23 23 C C1' C 13 93.802 . . . . . . . A 37 C C1' . 31106 2 11 . 1 . 1 23 23 C C5 C 13 94.342 . . . . . . . A 37 C C5 . 31106 2 12 . 1 . 1 23 23 C C6 C 13 143.087 . . . . . . . A 37 C C6 . 31106 2 13 . 1 . 1 24 24 U H1' H 1 5.828 . . . . . . . A 38 U H1' . 31106 2 14 . 1 . 1 24 24 U H3 H 1 13.907 . . . . . . . A 38 U H3 . 31106 2 15 . 1 . 1 24 24 U H4' H 1 4.405 . . . . . . . A 38 U H4' . 31106 2 16 . 1 . 1 24 24 U H6 H 1 8.069 . . . . . . . A 38 U H6 . 31106 2 17 . 1 . 1 24 24 U C1' C 13 93.634 . . . . . . . A 38 U C1' . 31106 2 18 . 1 . 1 24 24 U C4' C 13 82.045 . . . . . . . A 38 U C4' . 31106 2 19 . 1 . 1 24 24 U C6 C 13 142.683 . . . . . . . A 38 U C6 . 31106 2 20 . 1 . 1 24 24 U N3 N 15 162.506 . . . . . . . A 38 U N3 . 31106 2 stop_ save_