data_18035 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18035 _Entry.Title ; UNAC Tetraloops: To What Extent Can They Mimic GNRA Tetraloops ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-11-01 _Entry.Accession_date 2011-11-01 _Entry.Last_release_date 2012-05-22 _Entry.Original_release_date 2012-05-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Q. Zhao . . . 18035 2 H. Huang . . . 18035 3 U. Nagaswamy . . . 18035 4 Y. Xia . . . 18035 5 X. Gao . . . 18035 6 George Fox . E. . 18035 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18035 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . FoxGroup . 18035 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID evolution . 18035 'GNRA tetraloop' . 18035 NMR . 18035 RNA . 18035 structure . 18035 'UMAC tetraloop' . 18035 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18035 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 88 18035 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-05-22 2011-11-01 original author . 18035 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4A4U 'BMRB Entry Tracking System' 18035 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18035 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22605553 _Citation.Full_citation . _Citation.Title 'UNAC tetraloops: to what extent do they mimic GNRA tetraloops?' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full Biopolymers _Citation.Journal_volume 97 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 617 _Citation.Page_last 628 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Qin Zhao . . . 18035 1 2 Hung-Chung Huang . . . 18035 1 3 Uma Nagaswamy . . . 18035 1 4 Youlin Xia . . . 18035 1 5 Xiaolian Gao . . . 18035 1 6 George Fox . E. . 18035 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18035 _Assembly.ID 1 _Assembly.Name 'UNAC Tetraloops' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 7132.18842 _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 UGAC 1 $UGAC A . yes native no no . . . 18035 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UGAC _Entity.Sf_category entity _Entity.Sf_framecode UGAC _Entity.Entry_ID 18035 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name UGAC _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 ; GGACCCGGCUGACGCUGGGU CC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality yes _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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7132.18842 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes PDB 4A4U . 4A4U . . . . . . . . . . . . . . 18035 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . G . 18035 1 2 . G . 18035 1 3 . A . 18035 1 4 . C . 18035 1 5 . C . 18035 1 6 . C . 18035 1 7 . G . 18035 1 8 . G . 18035 1 9 . C . 18035 1 10 . U . 18035 1 11 . G . 18035 1 12 . A . 18035 1 13 . C . 18035 1 14 . G . 18035 1 15 . C . 18035 1 16 . U . 18035 1 17 . G . 18035 1 18 . G . 18035 1 19 . G . 18035 1 20 . U . 18035 1 21 . C . 18035 1 22 . C . 18035 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 18035 1 . G 2 2 18035 1 . A 3 3 18035 1 . C 4 4 18035 1 . C 5 5 18035 1 . C 6 6 18035 1 . G 7 7 18035 1 . G 8 8 18035 1 . C 9 9 18035 1 . U 10 10 18035 1 . G 11 11 18035 1 . A 12 12 18035 1 . C 13 13 18035 1 . G 14 14 18035 1 . C 15 15 18035 1 . U 16 16 18035 1 . G 17 17 18035 1 . G 18 18 18035 1 . G 19 19 18035 1 . U 20 20 18035 1 . C 21 21 18035 1 . C 22 22 18035 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 18035 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $UGAC . 2238 organism . 'Haloarcula marismortui' 'Haloarcula marismortui' . . Archaea . Haloarcula marismortui . . . . . . . . . . . . . . . . . . . . . 18035 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 18035 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $UGAC . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18035 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18035 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM' _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.96% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 UGAC '[U-13C; U-15N]' . . 1 $UGAC . . 0.3 . . mM . . . . 18035 1 2 D2O 'natural abundance' . . . . . . 99.96 . . % . . . . 18035 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 18035 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [7.0], temp [298], pressure [0.0], ionStrength [0.0]' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.000 . pH 18035 1 pressure 1 . atm 18035 1 temperature 298.000 . K 18035 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 18035 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID AutoDep . . 18035 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18035 1 stop_ save_ save_CNS_software _Software.Sf_category software _Software.Sf_framecode CNS_software _Software.Entry_ID 18035 _Software.ID 2 _Software.Name CNS _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- . . 18035 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18035 2 stop_ save_ ############################ # Computer software used # ############################ save_CNS_method _Method.Sf_category method _Method.Sf_framecode CNS_method _Method.Entry_ID 18035 _Method.ID 1 _Method.Derivation_type . _Method.Details CNS _Method.Computer_ID . _Method.Computer_label . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18035 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18035 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18035 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 18035 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 experiment_1 no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18035 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18035 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 HDO protons . . . . ppm 4.7 internal indirect 1 . . . . . . . . . 18035 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18035 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/4a4u/ebi/UGAC_1.ppm.csh' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 experiment_1 1 $sample_1 solution 18035 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1' H 1 5.763 0.014 . 1 . 1 . . 1 G H1' . 18035 1 2 . 1 1 1 1 G H2' H 1 4.425 0.01 . 1 . 2 . . 1 G H2' . 18035 1 3 . 1 1 1 1 G H3' H 1 4.148 . . 1 . 3 . . 1 G H3' . 18035 1 4 . 1 1 1 1 G H4' H 1 4.234 . . 1 . 4 . . 1 G H4' . 18035 1 5 . 1 1 1 1 G H8 H 1 8.095 . . 1 . 5 . . 1 G H8 . 18035 1 6 . 1 1 2 2 G H8 H 1 7.463 0.002 . 1 . 6 . . 2 G H8 . 18035 1 7 . 1 1 3 3 A H1' H 1 5.950 0.007 . 1 . 7 . . 3 A H1' . 18035 1 8 . 1 1 3 3 A H2 H 1 7.776 0.006 . 1 . 8 . . 3 A H2 . 18035 1 9 . 1 1 3 3 A H8 H 1 7.888 0.001 . 1 . 9 . . 3 A H8 . 18035 1 10 . 1 1 4 4 C H1' H 1 5.331 0.003 . 1 . 10 . . 4 C H1' . 18035 1 11 . 1 1 4 4 C H2' H 1 4.217 0.008 . 1 . 11 . . 4 C H2' . 18035 1 12 . 1 1 4 4 C H3' H 1 3.983 0.01 . 1 . 12 . . 4 C H3' . 18035 1 13 . 1 1 4 4 C H5 H 1 5.184 0.866 . 1 . 13 . . 4 C H5 . 18035 1 14 . 1 1 4 4 C H6 H 1 7.378 0.009 . 1 . 14 . . 4 C H6 . 18035 1 15 . 1 1 5 5 C H5 H 1 5.430 0.002 . 1 . 15 . . 5 C H5 . 18035 1 16 . 1 1 5 5 C H6 H 1 7.710 0.009 . 1 . 16 . . 5 C H6 . 18035 1 17 . 1 1 6 6 C H1' H 1 5.557 . . 1 . 17 . . 6 C H1' . 18035 1 18 . 1 1 6 6 C H2' H 1 4.294 0.007 . 1 . 18 . . 6 C H2' . 18035 1 19 . 1 1 6 6 C H5 H 1 5.445 0.007 . 1 . 19 . . 6 C H5 . 18035 1 20 . 1 1 6 6 C H6 H 1 7.699 0.008 . 1 . 20 . . 6 C H6 . 18035 1 21 . 1 1 7 7 G H1' H 1 5.650 0.003 . 1 . 21 . . 7 G H1' . 18035 1 22 . 1 1 7 7 G H2' H 1 4.027 0.006 . 1 . 22 . . 7 G H2' . 18035 1 23 . 1 1 7 7 G H3' H 1 4.231 0.01 . 1 . 23 . . 7 G H3' . 18035 1 24 . 1 1 7 7 G H8 H 1 7.455 0.005 . 1 . 24 . . 7 G H8 . 18035 1 25 . 1 1 8 8 G H1' H 1 5.686 0.006 . 1 . 25 . . 8 G H1' . 18035 1 26 . 1 1 8 8 G H3' H 1 4.387 0.001 . 1 . 26 . . 8 G H3' . 18035 1 27 . 1 1 8 8 G H8 H 1 7.232 0.046 . 1 . 27 . . 8 G H8 . 18035 1 28 . 1 1 9 9 C H1' H 1 5.546 0.012 . 1 . 28 . . 9 C H1' . 18035 1 29 . 1 1 9 9 C H2' H 1 4.220 0.02 . 1 . 29 . . 9 C H2' . 18035 1 30 . 1 1 9 9 C H3' H 1 3.981 . . 1 . 30 . . 9 C H3' . 18035 1 31 . 1 1 9 9 C H5 H 1 5.039 0.008 . 1 . 31 . . 9 C H5 . 18035 1 32 . 1 1 9 9 C H6 H 1 7.350 0.012 . 1 . 32 . . 9 C H6 . 18035 1 33 . 1 1 10 10 U H1' H 1 5.384 0.056 . 1 . 33 . . 10 U H1' . 18035 1 34 . 1 1 10 10 U H2' H 1 4.242 0.024 . 1 . 34 . . 10 U H2' . 18035 1 35 . 1 1 10 10 U H3' H 1 4.330 0.134 . 1 . 35 . . 10 U H3' . 18035 1 36 . 1 1 10 10 U H4' H 1 4.023 0.007 . 1 . 36 . . 10 U H4' . 18035 1 37 . 1 1 10 10 U H5 H 1 5.566 0.024 . 1 . 37 . . 10 U H5 . 18035 1 38 . 1 1 10 10 U H6 H 1 7.556 0.116 . 1 . 38 . . 10 U H6 . 18035 1 39 . 1 1 11 11 G H1' H 1 5.751 0.254 . 1 . 39 . . 11 G H1' . 18035 1 40 . 1 1 11 11 G H2' H 1 4.159 0.034 . 1 . 40 . . 11 G H2' . 18035 1 41 . 1 1 11 11 G H3' H 1 4.429 0.237 . 1 . 41 . . 11 G H3' . 18035 1 42 . 1 1 11 11 G H4' H 1 4.223 . . 1 . 42 . . 11 G H4' . 18035 1 43 . 1 1 11 11 G H8 H 1 7.735 0.037 . 1 . 43 . . 11 G H8 . 18035 1 44 . 1 1 12 12 A H1' H 1 5.834 0.013 . 1 . 44 . . 12 A H1' . 18035 1 45 . 1 1 12 12 A H2 H 1 8.053 0.006 . 1 . 45 . . 12 A H2 . 18035 1 46 . 1 1 12 12 A H2' H 1 4.296 0.061 . 1 . 46 . . 12 A H2' . 18035 1 47 . 1 1 12 12 A H3' H 1 4.171 0.073 . 1 . 47 . . 12 A H3' . 18035 1 48 . 1 1 12 12 A H4' H 1 3.833 0.222 . 1 . 48 . . 12 A H4' . 18035 1 49 . 1 1 12 12 A H8 H 1 8.072 0.038 . 1 . 49 . . 12 A H8 . 18035 1 50 . 1 1 13 13 C H1' H 1 5.247 0.02 . 1 . 50 . . 13 C H1' . 18035 1 51 . 1 1 13 13 C H5 H 1 5.607 0.015 . 1 . 51 . . 13 C H5 . 18035 1 52 . 1 1 13 13 C H6 H 1 7.751 0.047 . 1 . 52 . . 13 C H6 . 18035 1 53 . 1 1 14 14 G H1' H 1 4.963 0.034 . 1 . 53 . . 14 G H1' . 18035 1 54 . 1 1 14 14 G H2' H 1 4.218 0.044 . 1 . 54 . . 14 G H2' . 18035 1 55 . 1 1 14 14 G H3' H 1 4.243 0.042 . 1 . 55 . . 14 G H3' . 18035 1 56 . 1 1 14 14 G H8 H 1 7.754 0.013 . 1 . 56 . . 14 G H8 . 18035 1 57 . 1 1 15 15 C H1' H 1 5.338 0.146 . 1 . 57 . . 15 C H1' . 18035 1 58 . 1 1 15 15 C H2' H 1 4.229 0.007 . 1 . 58 . . 15 C H2' . 18035 1 59 . 1 1 15 15 C H3' H 1 4.025 0.009 . 1 . 59 . . 15 C H3' . 18035 1 60 . 1 1 15 15 C H5 H 1 5.188 0.01 . 1 . 60 . . 15 C H5 . 18035 1 61 . 1 1 15 15 C H6 H 1 7.522 0.835 . 1 . 61 . . 15 C H6 . 18035 1 62 . 1 1 16 16 U H1' H 1 5.694 0.007 . 1 . 62 . . 16 U H1' . 18035 1 63 . 1 1 16 16 U H2' H 1 4.404 0.003 . 1 . 63 . . 16 U H2' . 18035 1 64 . 1 1 16 16 U H5 H 1 5.645 0.008 . 1 . 64 . . 16 U H5 . 18035 1 65 . 1 1 16 16 U H6 H 1 7.718 0.062 . 1 . 65 . . 16 U H6 . 18035 1 66 . 1 1 17 17 G H1' H 1 5.718 0.009 . 1 . 66 . . 17 G H1' . 18035 1 67 . 1 1 17 17 G H2' H 1 4.421 0.002 . 1 . 67 . . 17 G H2' . 18035 1 68 . 1 1 17 17 G H3' H 1 4.004 0.01 . 1 . 68 . . 17 G H3' . 18035 1 69 . 1 1 17 17 G H8 H 1 7.165 0.153 . 1 . 69 . . 17 G H8 . 18035 1 70 . 1 1 18 18 G H1' H 1 5.704 0.002 . 1 . 70 . . 18 G H1' . 18035 1 71 . 1 1 18 18 G H2' H 1 4.316 0.009 . 1 . 71 . . 18 G H2' . 18035 1 72 . 1 1 18 18 G H8 H 1 7.848 0.018 . 1 . 72 . . 18 G H8 . 18035 1 73 . 1 1 19 19 G H1' H 1 5.705 0.017 . 1 . 73 . . 19 G H1' . 18035 1 74 . 1 1 19 19 G H8 H 1 7.630 0.178 . 1 . 74 . . 19 G H8 . 18035 1 75 . 1 1 20 20 U H1' H 1 5.052 . . 1 . 75 . . 20 U H1' . 18035 1 76 . 1 1 20 20 U H2' H 1 4.023 0.008 . 1 . 76 . . 20 U H2' . 18035 1 77 . 1 1 20 20 U H3' H 1 4.018 0.004 . 1 . 77 . . 20 U H3' . 18035 1 78 . 1 1 20 20 U H5 H 1 5.051 0.006 . 1 . 78 . . 20 U H5 . 18035 1 79 . 1 1 20 20 U H6 H 1 7.742 0.007 . 1 . 79 . . 20 U H6 . 18035 1 80 . 1 1 21 21 C H1' H 1 5.568 0.002 . 1 . 80 . . 21 C H1' . 18035 1 81 . 1 1 21 21 C H2' H 1 4.082 0.026 . 1 . 81 . . 21 C H2' . 18035 1 82 . 1 1 21 21 C H3' H 1 4.320 0.001 . 1 . 82 . . 21 C H3' . 18035 1 83 . 1 1 21 21 C H5 H 1 5.624 0.006 . 1 . 83 . . 21 C H5 . 18035 1 84 . 1 1 21 21 C H6 H 1 7.836 0.498 . 1 . 84 . . 21 C H6 . 18035 1 85 . 1 1 22 22 C H1' H 1 5.662 0.084 . 1 . 85 . . 22 C H1' . 18035 1 86 . 1 1 22 22 C H2' H 1 3.876 0.001 . 1 . 86 . . 22 C H2' . 18035 1 87 . 1 1 22 22 C H5 H 1 5.551 0.006 . 1 . 87 . . 22 C H5 . 18035 1 88 . 1 1 22 22 C H6 H 1 7.649 0.009 . 1 . 88 . . 22 C H6 . 18035 1 stop_ save_