data_19058 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19058 _Entry.Title ; Atomic-resolution structure of a doublet cross-beta amyloid fibril ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-02-27 _Entry.Accession_date 2013-02-27 _Entry.Last_release_date 2013-10-30 _Entry.Original_release_date 2013-10-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Anthony Fitzpatrick . W.P. . . 19058 2 Galia Debelouchina . T. . . 19058 3 Marvin Bayro . J. . . 19058 4 Daniel Clare . K. . . 19058 5 Marc Caporini . A. . . 19058 6 Vikram Bajaj . S. . . 19058 7 Christopher Jaroniec . P. . . 19058 8 Luchun Wang . . . . 19058 9 Vladimir Ladizhansky . . . . 19058 10 Shirley Muller . . . . 19058 11 Cait MacPhee . E. . . 19058 12 Christopher Waudby . A. . . 19058 13 Helen Mott . R. . . 19058 14 Alfonso 'de Simone' . . . . 19058 15 Tuomas Knowles . P.J. . . 19058 16 Helen Saibil . R. . . 19058 17 Michele Vendruscolo . . . . 19058 18 Elena Orlova . V. . . 19058 19 Robert Griffin . G. . . 19058 20 Christopher Dobson . M. . . 19058 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' . 19058 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Amyloid fibril' . 19058 'Cross-beta structure' . 19058 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19058 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 56 19058 '15N chemical shifts' 9 19058 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 . . 2013-12-02 . original BMRB . 19058 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19060 'Triplet cross-beta amyloid fibril' 19058 PDB 2m5k 'BMRB Entry Tracking System' 19058 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19058 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23513222 _Citation.Full_citation . _Citation.Title ; Atomic structure and hierarchical assembly of a cross-beta amyloid fibril ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 110 _Citation.Journal_issue 14 _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 5468 _Citation.Page_last 5473 _Citation.Year 2013 _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 Anthony Fitzpatrick . W.P. . . 19058 1 2 Galia Debelouchina . T. . . 19058 1 3 Marvin Bayro . J. . . 19058 1 4 Daniel Clare . K. . . 19058 1 5 Marc Caporini . A. . . 19058 1 6 Vikram Bajaj . S. . . 19058 1 7 Christopher Jaroniec . P. . . 19058 1 8 Luchun Wang . . . . 19058 1 9 Vladimir Ladizhansky . . . . 19058 1 10 Shirley Muller . . . . 19058 1 11 Cait MacPhee . E. . . 19058 1 12 Christopher Waudby . A. . . 19058 1 13 Helen Mott . R. . . 19058 1 14 Alfonso 'de Simone' . . . . 19058 1 15 Tuomas Knowles . P.J. . . 19058 1 16 Helen Saibil . R. . . 19058 1 17 Michele Vendruscolo . . . . 19058 1 18 Elena Orlova . V. . . 19058 1 19 Robert Griffin . G. . . 19058 1 20 Christopher Dobson . M. . . 19058 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19058 _Assembly.ID 1 _Assembly.Name 'doublet cross-beta amyloid fibril' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'doublet cross-beta amyloid fibril' 1 $entity A . yes native no no . . . 19058 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19058 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; YTIAALLSPYS ; _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1198.378 _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 . TYR . 19058 1 2 . THR . 19058 1 3 . ILE . 19058 1 4 . ALA . 19058 1 5 . ALA . 19058 1 6 . LEU . 19058 1 7 . LEU . 19058 1 8 . SER . 19058 1 9 . PRO . 19058 1 10 . TYR . 19058 1 11 . SER . 19058 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 . TYR 1 1 19058 1 . THR 2 2 19058 1 . ILE 3 3 19058 1 . ALA 4 4 19058 1 . ALA 5 5 19058 1 . LEU 6 6 19058 1 . LEU 7 7 19058 1 . SER 8 8 19058 1 . PRO 9 9 19058 1 . TYR 10 10 19058 1 . SER 11 11 19058 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 19058 _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 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 19058 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 19058 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 19058 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19058 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '10% acetonitrile/water solution' _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 TTR(105-115) '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 15 . . mg/mL . . . . 19058 1 2 acetonitrile 'natural abundance' . . . . . . 10 . . % . . . . 19058 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19058 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 19058 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 2 . pH 19058 1 pressure 1 . atm 19058 1 temperature 298 . K 19058 1 stop_ save_ ############################ # Computer software used # ############################ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 19058 _Software.ID 1 _Software.Name CNSSOLVE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19058 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19058 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19058 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with a triple-channel 3.2 mm E-free MAS probe.' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19058 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Custom-built spectrometer utilizing a triple-channel 3.2 mm Bruker E-free MAS probe.' _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19058 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Custom-built spectrometer equipped with a 4 mm 1H/13C/15N Varian-Chemagnetix probe.' _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 19058 _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 . . 900 'Equipped with a triple-channel 3.2 mm E-free MAS probe.' . . 19058 1 2 spectrometer_2 . . . 750 'Custom-built spectrometer utilizing a triple-channel 3.2 mm Bruker E-free MAS probe.' . . 19058 1 3 spectrometer_3 . . . 500 'Custom-built spectrometer equipped with a 4 mm 1H/13C/15N Varian-Chemagnetix probe.' . . 19058 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 19058 _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 '1D DQ-DRAWS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19058 1 2 REDOR no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19058 1 3 ZF-TEDOR no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19058 1 4 '2D PDSD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19058 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 19058 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 19058 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 19058 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19058 _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 . _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 '1D DQ-DRAWS' 1 $sample_1 . 19058 1 2 REDOR 1 $sample_1 . 19058 1 3 ZF-TEDOR 1 $sample_1 . 19058 1 4 '2D PDSD' 1 $sample_1 . 19058 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 TYR C C 13 172.000 0.02 . . . . . A 1 TYR C . 19058 1 2 . 1 1 1 1 TYR CA C 13 56.300 0.02 . . . . . A 1 TYR CA . 19058 1 3 . 1 1 1 1 TYR CB C 13 36.500 0.02 . . . . . A 1 TYR CB . 19058 1 4 . 1 1 1 1 TYR CG C 13 124.500 0.02 . . . . . A 1 TYR CG . 19058 1 5 . 1 1 1 1 TYR CD1 C 13 134.500 0.02 . . . . . A 1 TYR CD1 . 19058 1 6 . 1 1 1 1 TYR CD2 C 13 134.500 0.02 . . . . . A 1 TYR CD2 . 19058 1 7 . 1 1 1 1 TYR CE1 C 13 118.700 0.02 . . . . . A 1 TYR CE1 . 19058 1 8 . 1 1 1 1 TYR CE2 C 13 118.700 0.02 . . . . . A 1 TYR CE2 . 19058 1 9 . 1 1 1 1 TYR CZ C 13 160.000 0.02 . . . . . A 1 TYR CZ . 19058 1 10 . 1 1 2 2 THR C C 13 173.500 0.02 . . . . . A 2 THR C . 19058 1 11 . 1 1 2 2 THR CA C 13 62.600 0.02 . . . . . A 2 THR CA . 19058 1 12 . 1 1 2 2 THR CB C 13 72.500 0.02 . . . . . A 2 THR CB . 19058 1 13 . 1 1 2 2 THR CG2 C 13 20.000 0.02 . . . . . A 2 THR CG2 . 19058 1 14 . 1 1 2 2 THR N N 15 117.000 0.02 . . . . . A 2 THR N . 19058 1 15 . 1 1 3 3 ILE C C 13 174.100 0.02 . . . . . A 3 ILE C . 19058 1 16 . 1 1 3 3 ILE CA C 13 60.200 0.02 . . . . . A 3 ILE CA . 19058 1 17 . 1 1 3 3 ILE CB C 13 41.800 0.02 . . . . . A 3 ILE CB . 19058 1 18 . 1 1 3 3 ILE CG1 C 13 28.200 0.02 . . . . . A 3 ILE CG1 . 19058 1 19 . 1 1 3 3 ILE CG2 C 13 17.000 0.02 . . . . . A 3 ILE CG2 . 19058 1 20 . 1 1 3 3 ILE CD1 C 13 14.600 0.02 . . . . . A 3 ILE CD1 . 19058 1 21 . 1 1 3 3 ILE N N 15 127.000 0.02 . . . . . A 3 ILE N . 19058 1 22 . 1 1 4 4 ALA C C 13 174.500 0.02 . . . . . A 4 ALA C . 19058 1 23 . 1 1 4 4 ALA CA C 13 49.900 0.02 . . . . . A 4 ALA CA . 19058 1 24 . 1 1 4 4 ALA CB C 13 22.100 0.02 . . . . . A 4 ALA CB . 19058 1 25 . 1 1 4 4 ALA N N 15 128.000 0.02 . . . . . A 4 ALA N . 19058 1 26 . 1 1 5 5 ALA C C 13 173.300 0.02 . . . . . A 5 ALA C . 19058 1 27 . 1 1 5 5 ALA CA C 13 50.300 0.02 . . . . . A 5 ALA CA . 19058 1 28 . 1 1 5 5 ALA CB C 13 22.900 0.02 . . . . . A 5 ALA CB . 19058 1 29 . 1 1 5 5 ALA N N 15 125.100 0.02 . . . . . A 5 ALA N . 19058 1 30 . 1 1 6 6 LEU C C 13 174.200 0.02 . . . . . A 6 LEU C . 19058 1 31 . 1 1 6 6 LEU CA C 13 54.400 0.02 . . . . . A 6 LEU CA . 19058 1 32 . 1 1 6 6 LEU CB C 13 45.500 0.02 . . . . . A 6 LEU CB . 19058 1 33 . 1 1 6 6 LEU CG C 13 29.400 0.02 . . . . . A 6 LEU CG . 19058 1 34 . 1 1 6 6 LEU CD1 C 13 23.900 0.02 . . . . . A 6 LEU CD1 . 19058 1 35 . 1 1 6 6 LEU CD2 C 13 28.200 0.02 . . . . . A 6 LEU CD2 . 19058 1 36 . 1 1 6 6 LEU N N 15 127.000 0.02 . . . . . A 6 LEU N . 19058 1 37 . 1 1 7 7 LEU C C 13 173.900 0.02 . . . . . A 7 LEU C . 19058 1 38 . 1 1 7 7 LEU CA C 13 54.100 0.02 . . . . . A 7 LEU CA . 19058 1 39 . 1 1 7 7 LEU CB C 13 44.300 0.02 . . . . . A 7 LEU CB . 19058 1 40 . 1 1 7 7 LEU CG C 13 29.900 0.02 . . . . . A 7 LEU CG . 19058 1 41 . 1 1 7 7 LEU CD1 C 13 27.700 0.02 . . . . . A 7 LEU CD1 . 19058 1 42 . 1 1 7 7 LEU CD2 C 13 25.300 0.02 . . . . . A 7 LEU CD2 . 19058 1 43 . 1 1 7 7 LEU N N 15 127.500 0.02 . . . . . A 7 LEU N . 19058 1 44 . 1 1 8 8 SER C C 13 173.600 0.02 . . . . . A 8 SER C . 19058 1 45 . 1 1 8 8 SER CA C 13 55.400 0.02 . . . . . A 8 SER CA . 19058 1 46 . 1 1 8 8 SER CB C 13 63.200 0.02 . . . . . A 8 SER CB . 19058 1 47 . 1 1 8 8 SER N N 15 117.200 0.02 . . . . . A 8 SER N . 19058 1 48 . 1 1 9 9 PRO C C 13 174.800 0.02 . . . . . A 9 PRO C . 19058 1 49 . 1 1 9 9 PRO CA C 13 62.600 0.02 . . . . . A 9 PRO CA . 19058 1 50 . 1 1 9 9 PRO CB C 13 32.600 0.02 . . . . . A 9 PRO CB . 19058 1 51 . 1 1 9 9 PRO CG C 13 28.000 0.02 . . . . . A 9 PRO CG . 19058 1 52 . 1 1 9 9 PRO CD C 13 49.600 0.02 . . . . . A 9 PRO CD . 19058 1 53 . 1 1 9 9 PRO N N 15 135.800 0.02 . . . . . A 9 PRO N . 19058 1 54 . 1 1 10 10 TYR C C 13 173.600 0.02 . . . . . A 10 TYR C . 19058 1 55 . 1 1 10 10 TYR CA C 13 57.700 0.02 . . . . . A 10 TYR CA . 19058 1 56 . 1 1 10 10 TYR CB C 13 43.800 0.02 . . . . . A 10 TYR CB . 19058 1 57 . 1 1 10 10 TYR CG C 13 128.700 0.02 . . . . . A 10 TYR CG . 19058 1 58 . 1 1 10 10 TYR CD1 C 13 133.600 0.02 . . . . . A 10 TYR CD1 . 19058 1 59 . 1 1 10 10 TYR CD2 C 13 133.600 0.02 . . . . . A 10 TYR CD2 . 19058 1 60 . 1 1 10 10 TYR CE1 C 13 118.300 0.02 . . . . . A 10 TYR CE1 . 19058 1 61 . 1 1 10 10 TYR CE2 C 13 118.300 0.02 . . . . . A 10 TYR CE2 . 19058 1 62 . 1 1 10 10 TYR CZ C 13 157.400 0.02 . . . . . A 10 TYR CZ . 19058 1 63 . 1 1 10 10 TYR N N 15 127.300 0.02 . . . . . A 10 TYR N . 19058 1 64 . 1 1 11 11 SER C C 13 181.900 0.02 . . . . . A 11 SER C . 19058 1 65 . 1 1 11 11 SER CA C 13 57.800 0.02 . . . . . A 11 SER CA . 19058 1 stop_ save_