data_34971 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34971 _Entry.Title ; SSNMR structure of amyloid fibrils formed by human RIPK1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-12-17 _Entry.Accession_date 2024-12-17 _Entry.Last_release_date 2025-08-06 _Entry.Original_release_date 2025-08-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLID-STATE NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 P. Polonio P. . . . 34971 2 F. Escobedo-Gonzales F. C. . . 34971 3 G. Titaux-Delgado G. A. . . 34971 4 M. Mompean M. . . . 34971 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Amyloid . 34971 'PROTEIN FIBRIL' . 34971 kinase . 34971 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34971 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 98 34971 '15N chemical shifts' 18 34971 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 . . 2025-09-17 . original BMRB . 34971 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9HR9 'BMRB Entry Tracking System' 34971 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34971 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular Structure of Human Receptor Interacting Protein Kinase 1 (RIPK1) in its Fibrillar Conformation Elucidated by Solid-State NMR and Cryo-Electron Microscopy ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 P. Polonio P. . . . 34971 1 2 J. Lopez-Alonso J. P. . . 34971 1 3 I. Ubarretxena-Belandia I. . . . 34971 1 4 H. Jiang H. . . . 34971 1 5 F. Escobedo-Gonzales F. C. . . 34971 1 6 G. Titaux-Delgado G. A. . . 34971 1 7 M. Mompean M. . . . 34971 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34971 _Assembly.ID 1 _Assembly.Name 'Receptor-interacting serine/threonine-protein kinase 1 (E.C.2.7.11.1)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34971 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34971 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; IKYTIYNSTGIQIGAYNYME IG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.7.11.1 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2513.842 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Cell death protein RIP' common 34971 1 RIP-1 common 34971 1 'Receptor-interacting protein 1' common 34971 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 1 529 ILE . 34971 1 2 530 LYS . 34971 1 3 531 TYR . 34971 1 4 532 THR . 34971 1 5 533 ILE . 34971 1 6 534 TYR . 34971 1 7 535 ASN . 34971 1 8 536 SER . 34971 1 9 537 THR . 34971 1 10 538 GLY . 34971 1 11 539 ILE . 34971 1 12 540 GLN . 34971 1 13 541 ILE . 34971 1 14 542 GLY . 34971 1 15 543 ALA . 34971 1 16 544 TYR . 34971 1 17 545 ASN . 34971 1 18 546 TYR . 34971 1 19 547 MET . 34971 1 20 548 GLU . 34971 1 21 549 ILE . 34971 1 22 550 GLY . 34971 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 . ILE 1 1 34971 1 . LYS 2 2 34971 1 . TYR 3 3 34971 1 . THR 4 4 34971 1 . ILE 5 5 34971 1 . TYR 6 6 34971 1 . ASN 7 7 34971 1 . SER 8 8 34971 1 . THR 9 9 34971 1 . GLY 10 10 34971 1 . ILE 11 11 34971 1 . GLN 12 12 34971 1 . ILE 13 13 34971 1 . GLY 14 14 34971 1 . ALA 15 15 34971 1 . TYR 16 16 34971 1 . ASN 17 17 34971 1 . TYR 18 18 34971 1 . MET 19 19 34971 1 . GLU 20 20 34971 1 . ILE 21 21 34971 1 . GLY 22 22 34971 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 34971 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'RIPK1, RIP, RIP1' . 34971 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 34971 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . pET11a . . . 34971 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34971 _Sample.ID 1 _Sample.Name . _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details '25 % w/w [U-100% 13C; U-100% 15N] protein, 75 % w/w None protein, 100% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 protein '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 25 . . '% w/w' . . . . 34971 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 34971 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 34971 1 pH 7.4 . pH 34971 1 pressure 1 . atm 34971 1 temperature 310 1 K 34971 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34971 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34971 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34971 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34971 _Software.ID 2 _Software.Type . _Software.Name GROMACS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID https://doi.org/10.5281/zenodo.11148638 . . 34971 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34971 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34971 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34971 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34971 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34971 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'HCN CPMAS CryoProbe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34971 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 600 . . . 34971 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 34971 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 NCACX no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34971 1 2 NCOCX no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34971 1 3 CANCOCX no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34971 1 4 'CORD 20 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34971 1 5 'CORD 50 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34971 1 6 'CORD 100 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34971 1 7 'CORD 500 ms' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34971 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34971 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.25144953 . . . . . 34971 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.10132912 . . . . . 34971 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34971 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 NCACX . . . 34971 1 2 NCOCX . . . 34971 1 3 CANCOCX . . . 34971 1 4 'CORD 20 ms' . . . 34971 1 5 'CORD 50 ms' . . . 34971 1 6 'CORD 100 ms' . . . 34971 1 7 'CORD 500 ms' . . . 34971 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ILE CA C 13 59.55925575 0.04704364748 . 1 . . . . A 529 ILE CA . 34971 1 2 . 1 . 1 2 2 LYS CA C 13 53.98632079 0.04202495376 . 1 . . . . A 530 LYS CA . 34971 1 3 . 1 . 1 2 2 LYS CB C 13 35.62770711 0.2561001729 . 1 . . . . A 530 LYS CB . 34971 1 4 . 1 . 1 2 2 LYS CG C 13 25.30666697 0.1349976726 . 1 . . . . A 530 LYS CG . 34971 1 5 . 1 . 1 2 2 LYS CD C 13 29.94297586 . . 1 . . . . A 530 LYS CD . 34971 1 6 . 1 . 1 2 2 LYS CE C 13 40.53691147 0.1244157413 . 1 . . . . A 530 LYS CE . 34971 1 7 . 1 . 1 3 3 TYR CA C 13 56.29852881 0.08671135038 . 1 . . . . A 531 TYR CA . 34971 1 8 . 1 . 1 3 3 TYR CZ C 13 155.1798082 0.1820460995 . 1 . . . . A 531 TYR CZ . 34971 1 9 . 1 . 1 4 4 THR C C 13 172.5289623 0.02923400635 . 1 . . . . A 532 THR C . 34971 1 10 . 1 . 1 4 4 THR CA C 13 61.20870206 0.09667001885 . 1 . . . . A 532 THR CA . 34971 1 11 . 1 . 1 4 4 THR CB C 13 70.87970968 0.06544713369 . 1 . . . . A 532 THR CB . 34971 1 12 . 1 . 1 5 5 ILE C C 13 174.8637794 0.1460358281 . 1 . . . . A 533 ILE C . 34971 1 13 . 1 . 1 5 5 ILE CA C 13 59.70160668 0.1416899026 . 1 . . . . A 533 ILE CA . 34971 1 14 . 1 . 1 5 5 ILE CB C 13 40.47099773 . . 1 . . . . A 533 ILE CB . 34971 1 15 . 1 . 1 5 5 ILE CG1 C 13 27.59764502 0.1891966072 . 1 . . . . A 533 ILE CG1 . 34971 1 16 . 1 . 1 5 5 ILE CG2 C 13 17.82630796 0.1620947092 . 1 . . . . A 533 ILE CG2 . 34971 1 17 . 1 . 1 5 5 ILE CD1 C 13 13.65423196 0.180240984 . 1 . . . . A 533 ILE CD1 . 34971 1 18 . 1 . 1 5 5 ILE N N 15 124.7195589 0.6450175723 . 1 . . . . A 533 ILE N . 34971 1 19 . 1 . 1 6 6 TYR C C 13 173.5951066 0.145751603 . 1 . . . . A 534 TYR C . 34971 1 20 . 1 . 1 6 6 TYR CA C 13 54.41796024 0.120452568 . 1 . . . . A 534 TYR CA . 34971 1 21 . 1 . 1 6 6 TYR CB C 13 40.31543824 0.06954335268 . 1 . . . . A 534 TYR CB . 34971 1 22 . 1 . 1 6 6 TYR CG C 13 128.3507118 0.2296136515 . 9 . . . . A 534 TYR CG . 34971 1 23 . 1 . 1 6 6 TYR CD1 C 13 130.6806332 0.3855458178 . 9 . . . . A 534 TYR CD1 . 34971 1 24 . 1 . 1 6 6 TYR CD2 C 13 139.7599743 0.07081125949 . 9 . . . . A 534 TYR CD2 . 34971 1 25 . 1 . 1 6 6 TYR CE1 C 13 117.7249364 0.3726040995 . 9 . . . . A 534 TYR CE1 . 34971 1 26 . 1 . 1 6 6 TYR CE2 C 13 120.183891 0.04290978784 . 9 . . . . A 534 TYR CE2 . 34971 1 27 . 1 . 1 6 6 TYR CZ C 13 156.4800068 0.2078058723 . 9 . . . . A 534 TYR CZ . 34971 1 28 . 1 . 1 6 6 TYR N N 15 124.5127214 0.2836144241 . 1 . . . . A 534 TYR N . 34971 1 29 . 1 . 1 7 7 ASN C C 13 175.1602609 0.1394289237 . 1 . . . . A 535 ASN C . 34971 1 30 . 1 . 1 7 7 ASN CA C 13 52.74860709 0.5847629573 . 1 . . . . A 535 ASN CA . 34971 1 31 . 1 . 1 7 7 ASN CB C 13 39.65140069 0.09140347684 . 1 . . . . A 535 ASN CB . 34971 1 32 . 1 . 1 7 7 ASN N N 15 127.1065762 0.02773493414 . 1 . . . . A 535 ASN N . 34971 1 33 . 1 . 1 8 8 SER C C 13 173.3078608 0.120857353 . 1 . . . . A 536 SER C . 34971 1 34 . 1 . 1 8 8 SER CA C 13 57.00716982 0.1568286357 . 1 . . . . A 536 SER CA . 34971 1 35 . 1 . 1 8 8 SER CB C 13 65.31359124 0.1261233064 . 1 . . . . A 536 SER CB . 34971 1 36 . 1 . 1 8 8 SER N N 15 119.5748415 0.1760934873 . 1 . . . . A 536 SER N . 34971 1 37 . 1 . 1 9 9 THR C C 13 172.6051168 0.06848559568 . 1 . . . . A 537 THR C . 34971 1 38 . 1 . 1 9 9 THR CA C 13 61.78527327 0.1326375024 . 1 . . . . A 537 THR CA . 34971 1 39 . 1 . 1 9 9 THR CB C 13 70.79266818 0.1352966193 . 1 . . . . A 537 THR CB . 34971 1 40 . 1 . 1 9 9 THR CG2 C 13 21.17388786 0.07080892176 . 1 . . . . A 537 THR CG2 . 34971 1 41 . 1 . 1 9 9 THR N N 15 124.5027614 0.117839597 . 1 . . . . A 537 THR N . 34971 1 42 . 1 . 1 10 10 GLY C C 13 170.9874879 0.07744752851 . 1 . . . . A 538 GLY C . 34971 1 43 . 1 . 1 10 10 GLY CA C 13 44.58567195 0.0912605515 . 1 . . . . A 538 GLY CA . 34971 1 44 . 1 . 1 10 10 GLY N N 15 114.0192506 0.1040808595 . 1 . . . . A 538 GLY N . 34971 1 45 . 1 . 1 11 11 ILE C C 13 173.7509995 0.1156415402 . 1 . . . . A 539 ILE C . 34971 1 46 . 1 . 1 11 11 ILE CA C 13 59.72363297 0.07714024396 . 1 . . . . A 539 ILE CA . 34971 1 47 . 1 . 1 11 11 ILE CB C 13 40.94984749 0.1200669668 . 1 . . . . A 539 ILE CB . 34971 1 48 . 1 . 1 11 11 ILE CG1 C 13 27.92270336 0.002889327074 . 1 . . . . A 539 ILE CG1 . 34971 1 49 . 1 . 1 11 11 ILE CG2 C 13 17.15978803 0.03280233156 . 1 . . . . A 539 ILE CG2 . 34971 1 50 . 1 . 1 11 11 ILE CD1 C 13 14.14466567 0.0548956922 . 1 . . . . A 539 ILE CD1 . 34971 1 51 . 1 . 1 11 11 ILE N N 15 125.5642367 0.2309437063 . 1 . . . . A 539 ILE N . 34971 1 52 . 1 . 1 12 12 GLN C C 13 174.0139353 0.1154775315 . 1 . . . . A 540 GLN C . 34971 1 53 . 1 . 1 12 12 GLN CA C 13 54.11572513 0.1649410583 . 1 . . . . A 540 GLN CA . 34971 1 54 . 1 . 1 12 12 GLN CB C 13 32.17940459 0.0826285773 . 1 . . . . A 540 GLN CB . 34971 1 55 . 1 . 1 12 12 GLN CG C 13 33.22195894 0.07933369662 . 1 . . . . A 540 GLN CG . 34971 1 56 . 1 . 1 12 12 GLN CD C 13 178.3778729 0.11606472 . 1 . . . . A 540 GLN CD . 34971 1 57 . 1 . 1 12 12 GLN N N 15 124.9104898 0.249441443 . 1 . . . . A 540 GLN N . 34971 1 58 . 1 . 1 13 13 ILE C C 13 175.4212929 0.1091518757 . 1 . . . . A 541 ILE C . 34971 1 59 . 1 . 1 13 13 ILE CA C 13 59.33759759 0.09449531555 . 1 . . . . A 541 ILE CA . 34971 1 60 . 1 . 1 13 13 ILE CB C 13 40.23884121 0.06366126349 . 1 . . . . A 541 ILE CB . 34971 1 61 . 1 . 1 13 13 ILE CG1 C 13 27.33940556 0.03586589817 . 1 . . . . A 541 ILE CG1 . 34971 1 62 . 1 . 1 13 13 ILE CG2 C 13 17.70186719 0.05721911756 . 1 . . . . A 541 ILE CG2 . 34971 1 63 . 1 . 1 13 13 ILE CD1 C 13 13.69136051 0.06449223511 . 1 . . . . A 541 ILE CD1 . 34971 1 64 . 1 . 1 13 13 ILE N N 15 122.6031191 0.2332612738 . 1 . . . . A 541 ILE N . 34971 1 65 . 1 . 1 14 14 GLY C C 13 171.6479214 0.1750756828 . 1 . . . . A 542 GLY C . 34971 1 66 . 1 . 1 14 14 GLY CA C 13 47.12835554 0.05132932762 . 1 . . . . A 542 GLY CA . 34971 1 67 . 1 . 1 14 14 GLY N N 15 112.5392289 0.1608339334 . 1 . . . . A 542 GLY N . 34971 1 68 . 1 . 1 15 15 ALA C C 13 175.5826319 0.0634035517 . 1 . . . . A 543 ALA C . 34971 1 69 . 1 . 1 15 15 ALA CA C 13 55.39998246 0.06008073337 . 1 . . . . A 543 ALA CA . 34971 1 70 . 1 . 1 15 15 ALA CB C 13 19.65091072 0.08195743657 . 1 . . . . A 543 ALA CB . 34971 1 71 . 1 . 1 15 15 ALA N N 15 118.3080427 0.2365897831 . 1 . . . . A 543 ALA N . 34971 1 72 . 1 . 1 16 16 TYR C C 13 175.2374178 0.1017026523 . 1 . . . . A 544 TYR C . 34971 1 73 . 1 . 1 16 16 TYR CA C 13 56.36730313 0.1262612026 . 1 . . . . A 544 TYR CA . 34971 1 74 . 1 . 1 16 16 TYR CB C 13 40.86918853 0.1248177934 . 1 . . . . A 544 TYR CB . 34971 1 75 . 1 . 1 16 16 TYR CG C 13 127.444464 0.1247646911 . 5 1 . . . A 544 TYR CG . 34971 1 76 . 1 . 1 16 16 TYR CD1 C 13 131.2759801 . . 5 1 . . . A 544 TYR CD1 . 34971 1 77 . 1 . 1 16 16 TYR CD2 C 13 132.5332097 . . 5 1 . . . A 544 TYR CD2 . 34971 1 78 . 1 . 1 16 16 TYR CE1 C 13 118.2344708 . . 5 1 . . . A 544 TYR CE1 . 34971 1 79 . 1 . 1 16 16 TYR CE2 C 13 119.8310243 0.1035497157 . 5 1 . . . A 544 TYR CE2 . 34971 1 80 . 1 . 1 16 16 TYR CZ C 13 156.4427667 0.2030347544 . 5 1 . . . A 544 TYR CZ . 34971 1 81 . 1 . 1 16 16 TYR N N 15 115.5666577 0.1430465818 . 1 . . . . A 544 TYR N . 34971 1 82 . 1 . 1 17 17 ASN C C 13 171.45868 0.1647106064 . 1 . . . . A 545 ASN C . 34971 1 83 . 1 . 1 17 17 ASN CA C 13 51.77766005 0.09207398824 . 1 . . . . A 545 ASN CA . 34971 1 84 . 1 . 1 17 17 ASN CB C 13 41.31521993 0.1144607297 . 1 . . . . A 545 ASN CB . 34971 1 85 . 1 . 1 17 17 ASN CG C 13 173.9857039 . . 1 . . . . A 545 ASN CG . 34971 1 86 . 1 . 1 17 17 ASN N N 15 127.0724551 0.08510844476 . 1 . . . . A 545 ASN N . 34971 1 87 . 1 . 1 18 18 TYR C C 13 175.2435413 0.1935709859 . 1 . . . . A 546 TYR C . 34971 1 88 . 1 . 1 18 18 TYR CA C 13 56.43326379 0.1549148436 . 1 . . . . A 546 TYR CA . 34971 1 89 . 1 . 1 18 18 TYR CB C 13 40.8931032 . . 1 . . . . A 546 TYR CB . 34971 1 90 . 1 . 1 18 18 TYR CG C 13 127.444464 0.1247646911 . 5 1 . . . A 546 TYR CG . 34971 1 91 . 1 . 1 18 18 TYR CD1 C 13 131.2759801 . . 5 1 . . . A 546 TYR CD1 . 34971 1 92 . 1 . 1 18 18 TYR CD2 C 13 132.5332097 . . 5 1 . . . A 546 TYR CD2 . 34971 1 93 . 1 . 1 18 18 TYR CE1 C 13 118.2344708 . . 5 1 . . . A 546 TYR CE1 . 34971 1 94 . 1 . 1 18 18 TYR CE2 C 13 119.8310243 0.1035497157 . 5 1 . . . A 546 TYR CE2 . 34971 1 95 . 1 . 1 18 18 TYR CZ C 13 156.4427667 0.2030347544 . 5 1 . . . A 546 TYR CZ . 34971 1 96 . 1 . 1 18 18 TYR N N 15 124.5760111 0.1701356048 . 1 . . . . A 546 TYR N . 34971 1 97 . 1 . 1 19 19 MET C C 13 173.7906728 0.130925273 . 1 . . . . A 547 MET C . 34971 1 98 . 1 . 1 19 19 MET CA C 13 53.83787911 0.04660597211 . 1 . . . . A 547 MET CA . 34971 1 99 . 1 . 1 19 19 MET CB C 13 38.89981718 0.005708697545 . 1 . . . . A 547 MET CB . 34971 1 100 . 1 . 1 19 19 MET CG C 13 31.07464413 0.07919663141 . 1 . . . . A 547 MET CG . 34971 1 101 . 1 . 1 19 19 MET CE C 13 14.75067275 0.1003908619 . 1 . . . . A 547 MET CE . 34971 1 102 . 1 . 1 19 19 MET N N 15 132.0989543 0.1086216474 . 1 . . . . A 547 MET N . 34971 1 103 . 1 . 1 20 20 GLU C C 13 174.3460363 0.02582182168 . 1 . . . . A 548 GLU C . 34971 1 104 . 1 . 1 20 20 GLU CA C 13 53.71642558 0.01943385916 . 1 . . . . A 548 GLU CA . 34971 1 105 . 1 . 1 20 20 GLU CB C 13 32.2606926 . . 1 . . . . A 548 GLU CB . 34971 1 106 . 1 . 1 20 20 GLU CD C 13 177.9155111 0.01710488443 . 1 . . . . A 548 GLU CD . 34971 1 107 . 1 . 1 20 20 GLU N N 15 124.7462739 0.1121916753 . 1 . . . . A 548 GLU N . 34971 1 108 . 1 . 1 21 21 ILE C C 13 177.7227513 0.1175958934 . 1 . . . . A 549 ILE C . 34971 1 109 . 1 . 1 21 21 ILE CA C 13 59.84048907 0.03419796376 . 1 . . . . A 549 ILE CA . 34971 1 110 . 1 . 1 21 21 ILE CB C 13 41.85648035 0.196285961 . 1 . . . . A 549 ILE CB . 34971 1 111 . 1 . 1 21 21 ILE CG2 C 13 17.26648124 0.1138175436 . 1 . . . . A 549 ILE CG2 . 34971 1 112 . 1 . 1 21 21 ILE CD1 C 13 13.17563051 . . 1 . . . . A 549 ILE CD1 . 34971 1 113 . 1 . 1 21 21 ILE N N 15 123.5994164 0.2165629007 . 1 . . . . A 549 ILE N . 34971 1 114 . 1 . 1 22 22 GLY C C 13 173.1665961 0.1007091136 . 1 . . . . A 550 GLY C . 34971 1 115 . 1 . 1 22 22 GLY CA C 13 47.68282097 0.08444527777 . 1 . . . . A 550 GLY CA . 34971 1 116 . 1 . 1 22 22 GLY N N 15 116.6194792 0.1636782197 . 1 . . . . A 550 GLY N . 34971 1 stop_ save_