data_18175 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18175 _Entry.Title ; 40-residue D23N beta amyloid fibril ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-01-03 _Entry.Accession_date 2012-01-03 _Entry.Last_release_date . _Entry.Original_release_date . _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 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.Entry_ID 1 Wei Qiang . . . 18175 2 Wai-Ming Yau . . . 18175 3 Yongquan Luo . . . 18175 4 Mark Mattson . P. . 18175 5 Robert Tycko . . . 18175 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' . 18175 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'amyloid fibril' . 18175 'antiparallel beta sheet' . 18175 'Iowa mutant' . 18175 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18175 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 74 18175 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 . . 2013-03-25 2012-01-03 update BMRB 'update entry citation' 18175 1 . . 2012-02-06 2012-01-03 original author 'original release' 18175 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LNQ 'BMRB Entry Tracking System' 18175 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18175 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22403062 _Citation.Full_citation . _Citation.Title 'Antiparallel -sheet architecture in Iowa-mutant -amyloid fibrils.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 109 _Citation.Journal_issue 12 _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 4443 _Citation.Page_last 4448 _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 Wei Qiang . . . 18175 1 2 Wai-Ming Yau . . . 18175 1 3 Yongquan Luo . . . 18175 1 4 Mark Mattson . P. . 18175 1 5 Robert Tycko . . . 18175 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18175 _Assembly.ID 1 _Assembly.Name '40-residue D23N beta amyloid fibril' _Assembly.BMRB_code . _Assembly.Number_of_components 8 _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 'D23N beta amyloid fibril, chain 1' 1 $entity A . yes native no no . . . 18175 1 2 'D23N beta amyloid fibril, chain 2' 1 $entity B . no native no no . . . 18175 1 3 'D23N beta amyloid fibril, chain 3' 1 $entity C . no native no no . . . 18175 1 4 'D23N beta amyloid fibril, chain 4' 1 $entity D . no native no no . . . 18175 1 5 'D23N beta amyloid fibril, chain 5' 1 $entity E . no native no no . . . 18175 1 6 'D23N beta amyloid fibril, chain 6' 1 $entity F . no native no no . . . 18175 1 7 'D23N beta amyloid fibril, chain 7' 1 $entity G . no native no no . . . 18175 1 8 'D23N beta amyloid fibril, chain 8' 1 $entity H . no native no no . . . 18175 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 18175 _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 ABCDEFGH _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QKLVFFAENVGSNKGAIIGL MVGGVV ; _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 26 _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 2650.167 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1 no BMRB 17774 . entity . . . . . 100.00 26 100.00 100.00 7.02e-07 . . . . 18175 1 2 no BMRB 25004 . D23N_Abeta . . . . . 100.00 26 100.00 100.00 7.02e-07 . . . . 18175 1 3 no PDB 2LNQ . "40-residue D23n Beta Amyloid Fibril" . . . . . 100.00 40 100.00 100.00 3.31e-07 . . . . 18175 1 4 no PDB 2MPZ . 'Atomic Model Of The Abeta D23n "iowa" Mutant Using Solid-state Nmr, Em And Rosetta Modeling' . . . . . 100.00 26 100.00 100.00 7.02e-07 . . . . 18175 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 15 GLN . 18175 1 2 16 LYS . 18175 1 3 17 LEU . 18175 1 4 18 VAL . 18175 1 5 19 PHE . 18175 1 6 20 PHE . 18175 1 7 21 ALA . 18175 1 8 22 GLU . 18175 1 9 23 ASN . 18175 1 10 24 VAL . 18175 1 11 25 GLY . 18175 1 12 26 SER . 18175 1 13 27 ASN . 18175 1 14 28 LYS . 18175 1 15 29 GLY . 18175 1 16 30 ALA . 18175 1 17 31 ILE . 18175 1 18 32 ILE . 18175 1 19 33 GLY . 18175 1 20 34 LEU . 18175 1 21 35 MET . 18175 1 22 36 VAL . 18175 1 23 37 GLY . 18175 1 24 38 GLY . 18175 1 25 39 VAL . 18175 1 26 40 VAL . 18175 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 . GLN 1 1 18175 1 . LYS 2 2 18175 1 . LEU 3 3 18175 1 . VAL 4 4 18175 1 . PHE 5 5 18175 1 . PHE 6 6 18175 1 . ALA 7 7 18175 1 . GLU 8 8 18175 1 . ASN 9 9 18175 1 . VAL 10 10 18175 1 . GLY 11 11 18175 1 . SER 12 12 18175 1 . ASN 13 13 18175 1 . LYS 14 14 18175 1 . GLY 15 15 18175 1 . ALA 16 16 18175 1 . ILE 17 17 18175 1 . ILE 18 18 18175 1 . GLY 19 19 18175 1 . LEU 20 20 18175 1 . MET 21 21 18175 1 . VAL 22 22 18175 1 . GLY 23 23 18175 1 . GLY 24 24 18175 1 . VAL 25 25 18175 1 . VAL 26 26 18175 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 18175 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18175 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 18175 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18175 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18175 _Sample.ID 1 _Sample.Type fiber _Sample.Sub_type . _Sample.Details 'amyloid fibril formed by 40-residue iowa mutant Abeta peptides' _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 entity [U-13C] . . 1 $entity . . 25 . . uM . . . . 18175 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 18175 _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 7.4 . pH 18175 1 pressure 1 . atm 18175 1 temperature 273 . K 18175 1 stop_ save_ ############################ # Computer software used # ############################ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 18175 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.28.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18175 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18175 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 18175 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model InfinityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 18175 _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 Varian InfinityPlus . 400 . . . 18175 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 18175 _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 '2D 13C-13C fpRFDR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18175 1 2 '2D 13C-13C RAD' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18175 1 3 '2D 13C-13C CHHC' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18175 1 4 '1D 13C PITHIRDs-CT' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18175 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 18175 _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 C 13 ALA 'carbonyl carbon' . . . . ppm 177.95 external direct 1.0 . . . . . . . . . 18175 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 18175 _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 4 '1D 13C PITHIRDs-CT' . . . 18175 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 GLN C C 13 171.1 0.5 . 1 . . . A 15 GLN C . 18175 1 2 . 1 1 1 1 GLN CA C 13 51.3 0.5 . 1 . . . A 15 GLN CA . 18175 1 3 . 1 1 1 1 GLN CB C 13 30.8 0.5 . 1 . . . A 15 GLN CB . 18175 1 4 . 1 1 1 1 GLN CG C 13 32.1 0.5 . 1 . . . A 15 GLN CG . 18175 1 5 . 1 1 1 1 GLN CD C 13 175.2 0.5 . 1 . . . A 15 GLN CD . 18175 1 6 . 1 1 2 2 LYS C C 13 170.7 0.5 . 1 . . . A 16 LYS C . 18175 1 7 . 1 1 2 2 LYS CA C 13 52.7 0.5 . 1 . . . A 16 LYS CA . 18175 1 8 . 1 1 2 2 LYS CB C 13 34.4 0.5 . 1 . . . A 16 LYS CB . 18175 1 9 . 1 1 2 2 LYS CG C 13 22.5 0.5 . 1 . . . A 16 LYS CG . 18175 1 10 . 1 1 2 2 LYS CD C 13 27.3 0.5 . 1 . . . A 16 LYS CD . 18175 1 11 . 1 1 2 2 LYS CE C 13 38.8 0.5 . 1 . . . A 16 LYS CE . 18175 1 12 . 1 1 4 4 VAL C C 13 170.2 0.5 . 1 . . . A 18 VAL C . 18175 1 13 . 1 1 4 4 VAL CA C 13 58.2 0.5 . 1 . . . A 18 VAL CA . 18175 1 14 . 1 1 4 4 VAL CB C 13 32.6 0.5 . 1 . . . A 18 VAL CB . 18175 1 15 . 1 1 4 4 VAL CG1 C 13 18.8 0.5 . 1 . . . A 18 VAL CG1 . 18175 1 16 . 1 1 5 5 PHE C C 13 170.8 0.5 . 1 . . . A 19 PHE C . 18175 1 17 . 1 1 5 5 PHE CA C 13 53.1 0.5 . 1 . . . A 19 PHE CA . 18175 1 18 . 1 1 5 5 PHE CB C 13 41 0.5 . 1 . . . A 19 PHE CB . 18175 1 19 . 1 1 7 7 ALA C C 13 171.8 0.5 . 1 . . . A 21 ALA C . 18175 1 20 . 1 1 7 7 ALA CA C 13 47.8 0.5 . 1 . . . A 21 ALA CA . 18175 1 21 . 1 1 7 7 ALA CB C 13 20.6 0.5 . 1 . . . A 21 ALA CB . 18175 1 22 . 1 1 8 8 GLU C C 13 170.7 0.5 . 1 . . . A 22 GLU C . 18175 1 23 . 1 1 8 8 GLU CA C 13 52.6 0.5 . 1 . . . A 22 GLU CA . 18175 1 24 . 1 1 8 8 GLU CB C 13 34.4 0.5 . 1 . . . A 22 GLU CB . 18175 1 25 . 1 1 8 8 GLU CG C 13 34.4 0.5 . 1 . . . A 22 GLU CG . 18175 1 26 . 1 1 8 8 GLU CD C 13 179 0.5 . 1 . . . A 22 GLU CD . 18175 1 27 . 1 1 9 9 ASN C C 13 171 0.5 . 1 . . . A 23 ASN C . 18175 1 28 . 1 1 9 9 ASN CA C 13 49.6 0.5 . 1 . . . A 23 ASN CA . 18175 1 29 . 1 1 9 9 ASN CB C 13 39.6 0.5 . 1 . . . A 23 ASN CB . 18175 1 30 . 1 1 9 9 ASN CG C 13 171 0.5 . 1 . . . A 23 ASN CG . 18175 1 31 . 1 1 14 14 LYS C C 13 173.3 0.5 . 1 . . . A 28 LYS C . 18175 1 32 . 1 1 14 14 LYS CA C 13 53.5 0.5 . 1 . . . A 28 LYS CA . 18175 1 33 . 1 1 14 14 LYS CB C 13 29.8 0.5 . 1 . . . A 28 LYS CB . 18175 1 34 . 1 1 14 14 LYS CG C 13 21.8 0.5 . 1 . . . A 28 LYS CG . 18175 1 35 . 1 1 14 14 LYS CD C 13 26.1 0.5 . 1 . . . A 28 LYS CD . 18175 1 36 . 1 1 14 14 LYS CE C 13 39.1 0.5 . 1 . . . A 28 LYS CE . 18175 1 37 . 1 1 16 16 ALA C C 13 172.6 0.5 . 1 . . . A 30 ALA C . 18175 1 38 . 1 1 16 16 ALA CA C 13 48.4 0.5 . 1 . . . A 30 ALA CA . 18175 1 39 . 1 1 16 16 ALA CB C 13 20.1 0.5 . 1 . . . A 30 ALA CB . 18175 1 40 . 1 1 17 17 ILE C C 13 171.5 0.5 . 1 . . . A 31 ILE C . 18175 1 41 . 1 1 17 17 ILE CA C 13 57.3 0.5 . 1 . . . A 31 ILE CA . 18175 1 42 . 1 1 17 17 ILE CB C 13 39 0.5 . 1 . . . A 31 ILE CB . 18175 1 43 . 1 1 17 17 ILE CG1 C 13 24.9 0.5 . 1 . . . A 31 ILE CG1 . 18175 1 44 . 1 1 17 17 ILE CG2 C 13 14.6 0.5 . 1 . . . A 31 ILE CG2 . 18175 1 45 . 1 1 17 17 ILE CD1 C 13 11.5 0.5 . 1 . . . A 31 ILE CD1 . 18175 1 46 . 1 1 18 18 ILE C C 13 171.7 0.5 . 1 . . . A 32 ILE C . 18175 1 47 . 1 1 18 18 ILE CA C 13 56.4 0.5 . 1 . . . A 32 ILE CA . 18175 1 48 . 1 1 18 18 ILE CB C 13 39.2 0.5 . 1 . . . A 32 ILE CB . 18175 1 49 . 1 1 18 18 ILE CG1 C 13 25.1 0.5 . 1 . . . A 32 ILE CG1 . 18175 1 50 . 1 1 18 18 ILE CG2 C 13 14.9 0.5 . 1 . . . A 32 ILE CG2 . 18175 1 51 . 1 1 18 18 ILE CD1 C 13 11.4 0.5 . 1 . . . A 32 ILE CD1 . 18175 1 52 . 1 1 20 20 LEU C C 13 171.2 0.5 . 1 . . . A 34 LEU C . 18175 1 53 . 1 1 20 20 LEU CA C 13 51.1 0.5 . 1 . . . A 34 LEU CA . 18175 1 54 . 1 1 20 20 LEU CB C 13 43.7 0.5 . 1 . . . A 34 LEU CB . 18175 1 55 . 1 1 20 20 LEU CG C 13 23.9 0.5 . 1 . . . A 34 LEU CG . 18175 1 56 . 1 1 20 20 LEU CD1 C 13 22.9 0.5 . 1 . . . A 34 LEU CD1 . 18175 1 57 . 1 1 21 21 MET C C 13 171.3 0.5 . 1 . . . A 35 MET C . 18175 1 58 . 1 1 21 21 MET CA C 13 52 0.5 . 1 . . . A 35 MET CA . 18175 1 59 . 1 1 21 21 MET CB C 13 33.8 0.5 . 1 . . . A 35 MET CB . 18175 1 60 . 1 1 21 21 MET CG C 13 29.4 0.5 . 1 . . . A 35 MET CG . 18175 1 61 . 1 1 22 22 VAL C C 13 171.5 0.5 . 1 . . . A 36 VAL C . 18175 1 62 . 1 1 22 22 VAL CA C 13 57.5 0.5 . 1 . . . A 36 VAL CA . 18175 1 63 . 1 1 22 22 VAL CB C 13 32.2 0.5 . 1 . . . A 36 VAL CB . 18175 1 64 . 1 1 22 22 VAL CG1 C 13 18.3 0.5 . 1 . . . A 36 VAL CG1 . 18175 1 65 . 1 1 24 24 GLY C C 13 168 0.5 . 1 . . . A 38 GLY C . 18175 1 66 . 1 1 24 24 GLY CA C 13 42.8 0.5 . 1 . . . A 38 GLY CA . 18175 1 67 . 1 1 25 25 VAL C C 13 172.1 0.5 . 1 . . . A 39 VAL C . 18175 1 68 . 1 1 25 25 VAL CA C 13 58.7 0.5 . 1 . . . A 39 VAL CA . 18175 1 69 . 1 1 25 25 VAL CB C 13 31.2 0.5 . 1 . . . A 39 VAL CB . 18175 1 70 . 1 1 25 25 VAL CG1 C 13 18.4 0.5 . 1 . . . A 39 VAL CG1 . 18175 1 71 . 1 1 26 26 VAL C C 13 177.2 0.5 . 1 . . . A 40 VAL C . 18175 1 72 . 1 1 26 26 VAL CA C 13 58.3 0.5 . 1 . . . A 40 VAL CA . 18175 1 73 . 1 1 26 26 VAL CB C 13 31.7 0.5 . 1 . . . A 40 VAL CB . 18175 1 74 . 1 1 26 26 VAL CG1 C 13 18.1 0.5 . 1 . . . A 40 VAL CG1 . 18175 1 stop_ save_