data_26706 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26706 _Entry.Title ; Backbone 13C, and 15 N Chemical Shift Assignments for fibrillar Islet Amyloid Polypeptide (IAPP) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-11-12 _Entry.Accession_date 2015-11-12 _Entry.Last_release_date 2016-08-08 _Entry.Original_release_date 2016-08-08 _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 Franziska Weirich . . . . 26706 2 Henrike Heise . . . . 26706 3 Ewa Mirecka . A. . . 26706 4 Lothar Gremer . . . . 26706 5 Wolfgang Hoyer . . . . 26706 6 Stephanie Schiefer . . . . 26706 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute of Structural Biochemistry, ICS-6, Research Centre Juelich, Germany' . 26706 2 . 'Institute of Physical Biology, Heinrich-Heine-Universitaet Duesseldorf, Germany' . 26706 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26706 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 109 26706 '15N chemical shifts' 37 26706 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 3 . . 2016-09-26 2015-11-12 update author 'update entry citation' 26706 2 . . 2016-08-23 2015-11-12 update author 'update natural source' 26706 1 . . 2016-08-08 2015-11-12 original author 'original release' 26706 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 26706 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27607147 _Citation.Full_citation . _Citation.Title ; Structural Characterization of Fibrils from Recombinant Human Islet Amyloid Polypeptide by Solid-State NMR: The Central FGAILS Segment Is Part of the beta-Sheet Core ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLOS One' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue . _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 e0161243 _Citation.Page_last e0161243 _Citation.Year 2016 _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 Franziska Weirich . . . . 26706 1 2 Ewa Mirecka . A. . . 26706 1 3 Stephanie Schiefer . . . . 26706 1 4 Lothar Gremer . . . . 26706 1 5 Wolfgang Hoyer . . . . 26706 1 6 Henrike Heise . . . . 26706 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'fibrillar aggregates' 26706 1 'solid-state NMR' 26706 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26706 _Assembly.ID 1 _Assembly.Name Fibrils _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _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 . _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 'recombinant fibrillar hIAPP' 1 $IAPP A . yes denatured no no . . . 26706 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 7 7 SG . . . . . . . . . . 26706 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IAPP _Entity.Sf_category entity _Entity.Sf_framecode IAPP _Entity.Entry_ID 26706 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IAPP _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KCNTATCATQRLANFLVHSS NNFGAILSSTNVGSNTY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Full length human IAPP.' _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3906.3 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'When fully 13C-15N labeled, the molecular mass accounts for 4112 Da.' _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 . LYS . 26706 1 2 . CYS . 26706 1 3 . ASN . 26706 1 4 . THR . 26706 1 5 . ALA . 26706 1 6 . THR . 26706 1 7 . CYS . 26706 1 8 . ALA . 26706 1 9 . THR . 26706 1 10 . GLN . 26706 1 11 . ARG . 26706 1 12 . LEU . 26706 1 13 . ALA . 26706 1 14 . ASN . 26706 1 15 . PHE . 26706 1 16 . LEU . 26706 1 17 . VAL . 26706 1 18 . HIS . 26706 1 19 . SER . 26706 1 20 . SER . 26706 1 21 . ASN . 26706 1 22 . ASN . 26706 1 23 . PHE . 26706 1 24 . GLY . 26706 1 25 . ALA . 26706 1 26 . ILE . 26706 1 27 . LEU . 26706 1 28 . SER . 26706 1 29 . SER . 26706 1 30 . THR . 26706 1 31 . ASN . 26706 1 32 . VAL . 26706 1 33 . GLY . 26706 1 34 . SER . 26706 1 35 . ASN . 26706 1 36 . THR . 26706 1 37 . TYR . 26706 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 . LYS 1 1 26706 1 . CYS 2 2 26706 1 . ASN 3 3 26706 1 . THR 4 4 26706 1 . ALA 5 5 26706 1 . THR 6 6 26706 1 . CYS 7 7 26706 1 . ALA 8 8 26706 1 . THR 9 9 26706 1 . GLN 10 10 26706 1 . ARG 11 11 26706 1 . LEU 12 12 26706 1 . ALA 13 13 26706 1 . ASN 14 14 26706 1 . PHE 15 15 26706 1 . LEU 16 16 26706 1 . VAL 17 17 26706 1 . HIS 18 18 26706 1 . SER 19 19 26706 1 . SER 20 20 26706 1 . ASN 21 21 26706 1 . ASN 22 22 26706 1 . PHE 23 23 26706 1 . GLY 24 24 26706 1 . ALA 25 25 26706 1 . ILE 26 26 26706 1 . LEU 27 27 26706 1 . SER 28 28 26706 1 . SER 29 29 26706 1 . THR 30 30 26706 1 . ASN 31 31 26706 1 . VAL 32 32 26706 1 . GLY 33 33 26706 1 . SER 34 34 26706 1 . ASN 35 35 26706 1 . THR 36 36 26706 1 . TYR 37 37 26706 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 26706 _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 $IAPP . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26706 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 26706 _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 $IAPP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET302/NT-His . . . 26706 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26706 _Sample.ID 1 _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 IAPP '[U-100% 13C; U-100% 15N]' . . 1 $IAPP . . 110 . . mM . . . . 26706 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 26706 _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 26706 1 pressure 1 . atm 26706 1 temperature 273 . K 26706 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 26706 _Software.ID 1 _Software.Name CcpNMR _Software.Version 2.4.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26706 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26706 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 26706 _Software.ID 2 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 26706 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26706 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26706 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26706 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26706 3 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 26706 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Oxford _NMR_spectrometer.Model AS600 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26706 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model '600/54 Premium Shielded' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 26706 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Oxford _NMR_spectrometer.Model '2.2K 800/63' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 26706 _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 Oxford AS600 . 600 . . . 26706 1 2 spectrometer_2 Varian '600/54 Premium Shielded' . 600 . . . 26706 1 3 spectrometer_3 Oxford '2.2K 800/63' . 800 . . . 26706 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 26706 _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 PDSD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 26706 1 2 '3D NCOCX' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26706 1 3 '3D NCaCB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26706 1 4 '3D NCaCX' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26706 1 5 '1D INEPT' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26706 1 6 '2D DQSQ SPC5_3' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26706 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 26706 _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 carbons' . . . . ppm 0 external indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' cylindrical 'magic angle' . . 26706 1 N 15 'NH3 (liquid)' nitrogen . . . . ppm 0 external indirect 0.101329120 'separate tube (no insert) similar to the experimental sample tube' cylindrical 'magic angle' . . 26706 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 26706 _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 '2D 13C-13C PDSD' . . . 26706 1 2 '3D NCOCX' . . . 26706 1 3 '3D NCaCB' . . . 26706 1 4 '3D NCaCX' . . . 26706 1 6 '2D DQSQ SPC5_3' . . . 26706 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 LYS C C 13 174.1515 . . . . . . . 1 K C . 26706 1 2 . 1 1 1 1 LYS CA C 13 54.6071 . . . . . . . 1 K CA . 26706 1 3 . 1 1 1 1 LYS CB C 13 32.8148 . . . . . . . 1 K CB . 26706 1 4 . 1 1 1 1 LYS N N 15 122.9715 . . . . . . . 1 K N . 26706 1 5 . 1 1 2 2 CYS C C 13 173.6279 . . . . . . . 2 C C . 26706 1 6 . 1 1 2 2 CYS CA C 13 59.1949 . . . . . . . 2 C CA . 26706 1 7 . 1 1 2 2 CYS CB C 13 43.4829 . . . . . . . 2 C CB . 26706 1 8 . 1 1 2 2 CYS N N 15 122.9145 . . . . . . . 2 C N . 26706 1 9 . 1 1 3 3 ASN C C 13 176.6414 . . . . . . . 3 N C . 26706 1 10 . 1 1 3 3 ASN CA C 13 51.2535 . . . . . . . 3 N CA . 26706 1 11 . 1 1 3 3 ASN CB C 13 39.1333 . . . . . . . 3 N CB . 26706 1 12 . 1 1 3 3 ASN N N 15 114.3015 . . . . . . . 3 N N . 26706 1 13 . 1 1 4 4 THR C C 13 175.8153 . . . . . . . 4 T C . 26706 1 14 . 1 1 4 4 THR CA C 13 62.0665 . . . . . . . 4 T CA . 26706 1 15 . 1 1 4 4 THR CB C 13 66.0762 . . . . . . . 4 T CB . 26706 1 16 . 1 1 4 4 THR N N 15 119.6837 . . . . . . . 4 T N . 26706 1 17 . 1 1 5 5 ALA C C 13 176.4711 . . . . . . . 5 A C . 26706 1 18 . 1 1 5 5 ALA CA C 13 50.9939 . . . . . . . 5 A CA . 26706 1 19 . 1 1 5 5 ALA CB C 13 26.7852 . . . . . . . 5 A CB . 26706 1 20 . 1 1 5 5 ALA N N 15 119.2725 . . . . . . . 5 A N . 26706 1 21 . 1 1 6 6 THR C C 13 174.0212 . . . . . . . 6 T C . 26706 1 22 . 1 1 6 6 THR CA C 13 61.7211 . . . . . . . 6 T CA . 26706 1 23 . 1 1 6 6 THR CB C 13 70.2491 . . . . . . . 6 T CB . 26706 1 24 . 1 1 6 6 THR N N 15 116.9076 . . . . . . . 6 T N . 26706 1 25 . 1 1 7 7 CYS C C 13 173.0523 . . . . . . . 7 C C . 26706 1 26 . 1 1 7 7 CYS CA C 13 53.1885 . . . . . . . 7 C CA . 26706 1 27 . 1 1 7 7 CYS CB C 13 48.6479 . . . . . . . 7 C CB . 26706 1 28 . 1 1 7 7 CYS N N 15 120.1359 . . . . . . . 7 C N . 26706 1 29 . 1 1 8 8 ALA C C 13 175.4973 . . . . . . . 8 A C . 26706 1 30 . 1 1 8 8 ALA CA C 13 50.6682 . . . . . . . 8 A CA . 26706 1 31 . 1 1 8 8 ALA CB C 13 22.6600 . . . . . . . 8 A CB . 26706 1 32 . 1 1 8 8 ALA N N 15 120.5870 . . . . . . . 8 A N . 26706 1 33 . 1 1 9 9 THR C C 13 172.6306 . . . . . . . 9 T C . 26706 1 34 . 1 1 9 9 THR CA C 13 62.0984 . . . . . . . 9 T CA . 26706 1 35 . 1 1 9 9 THR CB C 13 70.3230 . . . . . . . 9 T CB . 26706 1 36 . 1 1 9 9 THR N N 15 118.9805 . . . . . . . 9 T N . 26706 1 37 . 1 1 10 10 GLN C C 13 173.8905 . . . . . . . 10 Q C . 26706 1 38 . 1 1 10 10 GLN CA C 13 54.3613 . . . . . . . 10 Q CA . 26706 1 39 . 1 1 10 10 GLN CB C 13 32.2601 . . . . . . . 10 Q CB . 26706 1 40 . 1 1 10 10 GLN N N 15 126.3833 . . . . . . . 10 Q N . 26706 1 41 . 1 1 11 11 ARG C C 13 174.8049 . . . . . . . 11 R C . 26706 1 42 . 1 1 11 11 ARG CA C 13 54.1642 . . . . . . . 11 R CA . 26706 1 43 . 1 1 11 11 ARG CB C 13 29.8001 . . . . . . . 11 R CB . 26706 1 44 . 1 1 11 11 ARG N N 15 125.6574 . . . . . . . 11 R N . 26706 1 45 . 1 1 12 12 LEU C C 13 172.6737 . . . . . . . 12 L C . 26706 1 46 . 1 1 12 12 LEU CA C 13 54.4025 . . . . . . . 12 L CA . 26706 1 47 . 1 1 12 12 LEU CB C 13 44.3117 . . . . . . . 12 L CB . 26706 1 48 . 1 1 12 12 LEU N N 15 125.1208 . . . . . . . 12 L N . 26706 1 49 . 1 1 13 13 ALA C C 13 174.3871 . . . . . . . 13 A C . 26706 1 50 . 1 1 13 13 ALA CA C 13 51.3094 . . . . . . . 13 A CA . 26706 1 51 . 1 1 13 13 ALA CB C 13 21.1349 . . . . . . . 13 A CB . 26706 1 52 . 1 1 13 13 ALA N N 15 129.4373 . . . . . . . 13 A N . 26706 1 53 . 1 1 14 14 ASN C C 13 173.1809 . . . . . . . 14 N C . 26706 1 54 . 1 1 14 14 ASN CA C 13 52.5247 . . . . . . . 14 N CA . 26706 1 55 . 1 1 14 14 ASN CB C 13 42.7848 . . . . . . . 14 N CB . 26706 1 56 . 1 1 14 14 ASN N N 15 120.5578 . . . . . . . 14 N N . 26706 1 57 . 1 1 15 15 PHE C C 13 173.0723 . . . . . . . 15 F C . 26706 1 58 . 1 1 15 15 PHE CA C 13 56.5831 . . . . . . . 15 F CA . 26706 1 59 . 1 1 15 15 PHE CB C 13 42.6863 . . . . . . . 15 F CB . 26706 1 60 . 1 1 15 15 PHE N N 15 117.0007 . . . . . . . 15 F N . 26706 1 61 . 1 1 16 16 LEU C C 13 173.6250 . . . . . . . 16 L C . 26706 1 62 . 1 1 16 16 LEU CA C 13 56.9960 . . . . . . . 16 L CA . 26706 1 63 . 1 1 16 16 LEU CB C 13 42.0574 . . . . . . . 16 L CB . 26706 1 64 . 1 1 16 16 LEU N N 15 123.4458 . . . . . . . 16 L N . 26706 1 65 . 1 1 17 17 VAL C C 13 173.7281 . . . . . . . 17 V C . 26706 1 66 . 1 1 17 17 VAL CA C 13 60.7204 . . . . . . . 17 V CA . 26706 1 67 . 1 1 17 17 VAL CB C 13 35.8009 . . . . . . . 17 V CB . 26706 1 68 . 1 1 17 17 VAL N N 15 120.8243 . . . . . . . 17 V N . 26706 1 69 . 1 1 18 18 HIS C C 13 175.0351 . . . . . . . 18 H C . 26706 1 70 . 1 1 18 18 HIS CA C 13 54.2973 . . . . . . . 18 H CA . 26706 1 71 . 1 1 18 18 HIS CB C 13 28.2108 . . . . . . . 18 H CB . 26706 1 72 . 1 1 18 18 HIS N N 15 126.3277 . . . . . . . 18 H N . 26706 1 73 . 1 1 19 19 SER C C 13 174.0273 . . . . . . . 19 S C . 26706 1 74 . 1 1 19 19 SER CA C 13 55.9386 . . . . . . . 19 S CA . 26706 1 75 . 1 1 19 19 SER CB C 13 64.6094 . . . . . . . 19 S CB . 26706 1 76 . 1 1 19 19 SER N N 15 124.0111 . . . . . . . 19 S N . 26706 1 77 . 1 1 20 20 SER C C 13 174.6906 . . . . . . . 20 S C . 26706 1 78 . 1 1 20 20 SER CA C 13 55.8807 . . . . . . . 20 S CA . 26706 1 79 . 1 1 20 20 SER CB C 13 64.5351 . . . . . . . 20 S CB . 26706 1 80 . 1 1 20 20 SER N N 15 124.1678 . . . . . . . 20 S N . 26706 1 81 . 1 1 21 21 ASN C C 13 173.0120 . . . . . . . 21 N C . 26706 1 82 . 1 1 21 21 ASN CA C 13 54.1706 . . . . . . . 21 N CA . 26706 1 83 . 1 1 21 21 ASN CB C 13 36.4411 . . . . . . . 21 N CB . 26706 1 84 . 1 1 21 21 ASN N N 15 127.3458 . . . . . . . 21 N N . 26706 1 85 . 1 1 22 22 ASN C C 13 172.1744 . . . . . . . 22 N C . 26706 1 86 . 1 1 22 22 ASN CA C 13 52.5142 . . . . . . . 22 N CA . 26706 1 87 . 1 1 22 22 ASN CB C 13 42.2986 . . . . . . . 22 N CB . 26706 1 88 . 1 1 22 22 ASN N N 15 118.1055 . . . . . . . 22 N N . 26706 1 89 . 1 1 23 23 PHE C C 13 173.7361 . . . . . . . 23 F C . 26706 1 90 . 1 1 23 23 PHE CA C 13 57.0700 . . . . . . . 23 F CA . 26706 1 91 . 1 1 23 23 PHE CB C 13 40.2057 . . . . . . . 23 F CB . 26706 1 92 . 1 1 23 23 PHE N N 15 121.0738 . . . . . . . 23 F N . 26706 1 93 . 1 1 24 24 GLY C C 13 171.3322 . . . . . . . 24 G C . 26706 1 94 . 1 1 24 24 GLY CA C 13 43.9225 . . . . . . . 24 G CA . 26706 1 95 . 1 1 24 24 GLY N N 15 109.8603 . . . . . . . 24 G N . 26706 1 96 . 1 1 25 25 ALA C C 13 176.8307 . . . . . . . 25 A C . 26706 1 97 . 1 1 25 25 ALA CA C 13 50.4099 . . . . . . . 25 A CA . 26706 1 98 . 1 1 25 25 ALA CB C 13 21.7524 . . . . . . . 25 A CB . 26706 1 99 . 1 1 25 25 ALA N N 15 127.9237 . . . . . . . 25 A N . 26706 1 100 . 1 1 26 26 ILE C C 13 177.0023 . . . . . . . 26 I C . 26706 1 101 . 1 1 26 26 ILE CA C 13 60.1306 . . . . . . . 26 I CA . 26706 1 102 . 1 1 26 26 ILE CB C 13 40.4685 . . . . . . . 26 I CB . 26706 1 103 . 1 1 26 26 ILE N N 15 120.3054 . . . . . . . 26 I N . 26706 1 104 . 1 1 27 27 LEU C C 13 173.5586 . . . . . . . 27 L C . 26706 1 105 . 1 1 27 27 LEU CA C 13 54.2344 . . . . . . . 27 L CA . 26706 1 106 . 1 1 27 27 LEU CB C 13 44.4531 . . . . . . . 27 L CB . 26706 1 107 . 1 1 27 27 LEU N N 15 121.4530 . . . . . . . 27 L N . 26706 1 108 . 1 1 28 28 SER C C 13 174.3802 . . . . . . . 28 S C . 26706 1 109 . 1 1 28 28 SER CA C 13 55.8054 . . . . . . . 28 S CA . 26706 1 110 . 1 1 28 28 SER CB C 13 64.5263 . . . . . . . 28 S CB . 26706 1 111 . 1 1 28 28 SER N N 15 116.2847 . . . . . . . 28 S N . 26706 1 112 . 1 1 29 29 SER C C 13 173.7457 . . . . . . . 29 S C . 26706 1 113 . 1 1 29 29 SER CA C 13 58.8195 . . . . . . . 29 S CA . 26706 1 114 . 1 1 29 29 SER CB C 13 61.5784 . . . . . . . 29 S CB . 26706 1 115 . 1 1 29 29 SER N N 15 125.2663 . . . . . . . 29 S N . 26706 1 116 . 1 1 30 30 THR C C 13 171.3728 . . . . . . . 30 T C . 26706 1 117 . 1 1 30 30 THR CA C 13 61.2595 . . . . . . . 30 T CA . 26706 1 118 . 1 1 30 30 THR CB C 13 73.9506 . . . . . . . 30 T CB . 26706 1 119 . 1 1 30 30 THR N N 15 114.3554 . . . . . . . 30 T N . 26706 1 120 . 1 1 31 31 ASN C C 13 173.8965 . . . . . . . 31 N C . 26706 1 121 . 1 1 31 31 ASN CA C 13 52.2670 . . . . . . . 31 N CA . 26706 1 122 . 1 1 31 31 ASN CB C 13 41.3245 . . . . . . . 31 N CB . 26706 1 123 . 1 1 31 31 ASN N N 15 122.2762 . . . . . . . 31 N N . 26706 1 124 . 1 1 32 32 VAL C C 13 174.7753 . . . . . . . 32 V C . 26706 1 125 . 1 1 32 32 VAL CA C 13 60.5004 . . . . . . . 32 V CA . 26706 1 126 . 1 1 32 32 VAL CB C 13 34.5520 . . . . . . . 32 V CB . 26706 1 127 . 1 1 32 32 VAL N N 15 121.6353 . . . . . . . 32 V N . 26706 1 128 . 1 1 33 33 GLY C C 13 173.9682 . . . . . . . 33 G C . 26706 1 129 . 1 1 33 33 GLY CA C 13 47.9720 . . . . . . . 33 G CA . 26706 1 130 . 1 1 33 33 GLY N N 15 116.5293 . . . . . . . 33 G N . 26706 1 131 . 1 1 34 34 SER C C 13 171.7769 . . . . . . . 34 S C . 26706 1 132 . 1 1 34 34 SER CA C 13 58.3869 . . . . . . . 34 S CA . 26706 1 133 . 1 1 34 34 SER CB C 13 68.3705 . . . . . . . 34 S CB . 26706 1 134 . 1 1 34 34 SER N N 15 113.0155 . . . . . . . 34 S N . 26706 1 135 . 1 1 35 35 ASN C C 13 174.3036 . . . . . . . 35 N C . 26706 1 136 . 1 1 35 35 ASN CA C 13 52.4404 . . . . . . . 35 N CA . 26706 1 137 . 1 1 35 35 ASN CB C 13 41.9895 . . . . . . . 35 N CB . 26706 1 138 . 1 1 35 35 ASN N N 15 119.9910 . . . . . . . 35 N N . 26706 1 139 . 1 1 36 36 THR C C 13 173.2469 . . . . . . . 36 T C . 26706 1 140 . 1 1 36 36 THR CA C 13 60.7360 . . . . . . . 36 T CA . 26706 1 141 . 1 1 36 36 THR CB C 13 71.3284 . . . . . . . 36 T CB . 26706 1 142 . 1 1 36 36 THR N N 15 114.4399 . . . . . . . 36 T N . 26706 1 143 . 1 1 37 37 TYR C C 13 180.7377 . . . . . . . 37 Y C . 26706 1 144 . 1 1 37 37 TYR CA C 13 60.0099 . . . . . . . 37 Y CA . 26706 1 145 . 1 1 37 37 TYR CB C 13 39.4446 . . . . . . . 37 Y CB . 26706 1 146 . 1 1 37 37 TYR N N 15 128.5357 . . . . . . . 37 Y N . 26706 1 stop_ save_