data_30273 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30273 _Entry.Title ; SSNMR Structure of the Human RIP1/RIP3 Necrosome ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-03-21 _Entry.Accession_date 2017-03-21 _Entry.Last_release_date 2018-01-12 _Entry.Original_release_date 2018-01-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 M. Mompean M. . . . 30273 2 W. Li W. . . . 30273 3 J. Li J. . . . 30273 4 S. Laage S. . . . 30273 5 A. Siemer A. B. . . 30273 6 H. Wu H. . . . 30273 7 A. McDermott A. E. . . 30273 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'human functional amyloid' . 30273 'signaling complex' . 30273 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30273 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 125 30273 '15N chemical shifts' 28 30273 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 . . 2019-05-24 2017-03-21 update BMRB 'update entry citation' 30273 1 . . 2018-03-21 2017-03-21 original author 'original release' 30273 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5V7Z 'BMRB Entry Tracking System' 30273 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30273 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.cell.2018.03.032 _Citation.PubMed_ID 29681455 _Citation.Full_citation . _Citation.Title ; The Structure of the Necrosome RIPK1-RIPK3 Core, a Human Hetero-Amyloid Signaling Complex. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full Cell _Citation.Journal_volume 173 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-4172 _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 1244 _Citation.Page_last 1253.e10 _Citation.Year 2018 _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 Miguel Mompean M. . . . 30273 1 2 Wenbo Li W. . . . 30273 1 3 Jixi Li J. . . . 30273 1 4 Segolene Laage S. . . . 30273 1 5 Ansgar Siemer A. B. . . 30273 1 6 Gunes Bozkurt G. . . . 30273 1 7 Hao Wu H. . . . 30273 1 8 Ann McDermott A. E. . . 30273 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30273 _Assembly.ID 1 _Assembly.Name 'Human RIP1/RIP3 complex' _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 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 30273 1 2 'entity_2, 1' 2 $entity_2 B B yes . . . . . . 30273 1 3 'entity_1, 2' 1 $entity_1 C C yes . . . . . . 30273 1 4 'entity_2, 2' 2 $entity_2 D D yes . . . . . . 30273 1 5 'entity_1, 3' 1 $entity_1 E E yes . . . . . . 30273 1 6 'entity_2, 3' 2 $entity_2 F F yes . . . . . . 30273 1 7 'entity_1, 4' 1 $entity_1 G G yes . . . . . . 30273 1 8 'entity_2, 4' 2 $entity_2 H H yes . . . . . . 30273 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30273 _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,C,E,G _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PLVNIYNCSGVQVGD ; _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 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1577.758 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 448 PRO . 30273 1 2 449 LEU . 30273 1 3 450 VAL . 30273 1 4 451 ASN . 30273 1 5 452 ILE . 30273 1 6 453 TYR . 30273 1 7 454 ASN . 30273 1 8 455 CYS . 30273 1 9 456 SER . 30273 1 10 457 GLY . 30273 1 11 458 VAL . 30273 1 12 459 GLN . 30273 1 13 460 VAL . 30273 1 14 461 GLY . 30273 1 15 462 ASP . 30273 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 . PRO 1 1 30273 1 . LEU 2 2 30273 1 . VAL 3 3 30273 1 . ASN 4 4 30273 1 . ILE 5 5 30273 1 . TYR 6 6 30273 1 . ASN 7 7 30273 1 . CYS 8 8 30273 1 . SER 9 9 30273 1 . GLY 10 10 30273 1 . VAL 11 11 30273 1 . GLN 12 12 30273 1 . VAL 13 13 30273 1 . GLY 14 14 30273 1 . ASP 15 15 30273 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30273 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B,D,F,H _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TIYNSTGIQIGAYNYMEI ; _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2051.279 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 532 THR . 30273 2 2 533 ILE . 30273 2 3 534 TYR . 30273 2 4 535 ASN . 30273 2 5 536 SER . 30273 2 6 537 THR . 30273 2 7 538 GLY . 30273 2 8 539 ILE . 30273 2 9 540 GLN . 30273 2 10 541 ILE . 30273 2 11 542 GLY . 30273 2 12 543 ALA . 30273 2 13 544 TYR . 30273 2 14 545 ASN . 30273 2 15 546 TYR . 30273 2 16 547 MET . 30273 2 17 548 GLU . 30273 2 18 549 ILE . 30273 2 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 . THR 1 1 30273 2 . ILE 2 2 30273 2 . TYR 3 3 30273 2 . ASN 4 4 30273 2 . SER 5 5 30273 2 . THR 6 6 30273 2 . GLY 7 7 30273 2 . ILE 8 8 30273 2 . GLN 9 9 30273 2 . ILE 10 10 30273 2 . GLY 11 11 30273 2 . ALA 12 12 30273 2 . TYR 13 13 30273 2 . ASN 14 14 30273 2 . TYR 15 15 30273 2 . MET 16 16 30273 2 . GLU 17 17 30273 2 . ILE 18 18 30273 2 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 30273 _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 . . . . . . . . . . . . . 30273 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30273 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 30273 _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' . . 562 Escherichia coli . . . . . . . . . . 30273 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30273 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30273 _Sample.ID 1 _Sample.Type fiber _Sample.Sub_type . _Sample.Details '15 mg/mL [U-100% 13C; U-100% 15N] RIP1/RIP3' _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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 15 . . mg/mL . . . . 30273 1 2 entity_2 '[U-100% 13C; U-100% 15N]' . . 2 $entity_2 . . 15 . . mg/mL . . . . 30273 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30273 _Sample.ID 2 _Sample.Type fiber _Sample.Sub_type . _Sample.Details '15 mg/mL [U-100% 15N; 2-13C-GLYCEROL] RIP1/RIP3' _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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 15 . . mg/mL . . . . 30273 2 2 entity_2 '[U-100% 13C; U-100% 15N]' . . 2 $entity_2 . . 15 . . mg/mL . . . . 30273 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30273 _Sample.ID 3 _Sample.Type fiber _Sample.Sub_type . _Sample.Details '15 mg/mL [U-100% 15N; 1,3-13C-GLYCEROL] RIP1/RIP3' _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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 15 . . mg/mL . . . . 30273 3 2 entity_2 '[U-100% 13C; U-100% 15N]' . . 2 $entity_2 . . 15 . . mg/mL . . . . 30273 3 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 30273 _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 6.5 . pH 30273 1 pressure 1 . atm 30273 1 temperature 278 . K 30273 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30273 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30273 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30273 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30273 _Software.ID 2 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 30273 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30273 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30273 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30273 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30273 3 'peak picking' 30273 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 30273 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30273 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 30273 _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 NMR_spectrometer_1 Bruker AvanceII . 900 . . . 30273 1 2 NMR_spectrometer_2 Bruker Avance . 750 . . . 30273 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 30273 _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 'DARR 250 MS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 1 2 'DARR 250 MS' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 1 3 'DARR 250 MS' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 1 4 'CHHC 500 US' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30273 1 5 'CHHC 500 US' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30273 1 6 'PAR 15 MS' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30273 1 7 'PAR 15 MS' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30273 1 8 'PAIN 6 MS' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30273 1 9 'PAIN 6 MS' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30273 1 10 'TEDOR 8 MS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30273 1 11 'TEDOR 8 MS' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30273 1 12 'TEDOR 8 MS' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30273 1 13 NCOCX no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30273 1 14 NCOCA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30273 1 15 NCACX no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30273 1 16 NCA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30273 1 17 'DARR 50 MS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 1 18 'DARR 50 MS' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 1 19 'DARR 50 MS' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 1 20 'DARR 20 MS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 1 21 'DARR 20 MS' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 1 22 'DARR 20 MS' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 1 23 'DARR 100 MS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 1 24 'DARR 100 MS' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 1 25 'DARR 100 MS' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 1 26 'DARR 500 MS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 1 27 'DARR 500 MS' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 1 28 'DARR 500 MS' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30273 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 30273 _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 0.00 external indirect 1.0 . . . . . 30273 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 30273 _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 $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 'DARR 250 MS' . . . 30273 1 2 'DARR 250 MS' . . . 30273 1 3 'DARR 250 MS' . . . 30273 1 4 'CHHC 500 US' . . . 30273 1 5 'CHHC 500 US' . . . 30273 1 6 'PAR 15 MS' . . . 30273 1 7 'PAR 15 MS' . . . 30273 1 8 'PAIN 6 MS' . . . 30273 1 9 'PAIN 6 MS' . . . 30273 1 10 'TEDOR 8 MS' . . . 30273 1 11 'TEDOR 8 MS' . . . 30273 1 12 'TEDOR 8 MS' . . . 30273 1 13 NCOCX . . . 30273 1 14 NCOCA . . . 30273 1 15 NCACX . . . 30273 1 16 NCA . . . 30273 1 17 'DARR 50 MS' . . . 30273 1 18 'DARR 50 MS' . . . 30273 1 19 'DARR 50 MS' . . . 30273 1 20 'DARR 20 MS' . . . 30273 1 21 'DARR 20 MS' . . . 30273 1 22 'DARR 20 MS' . . . 30273 1 23 'DARR 100 MS' . . . 30273 1 24 'DARR 100 MS' . . . 30273 1 25 'DARR 100 MS' . . . 30273 1 26 'DARR 500 MS' . . . 30273 1 27 'DARR 500 MS' . . . 30273 1 28 'DARR 500 MS' . . . 30273 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.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 PRO CA C 13 63.060 0.000 . 1 . . . . A 448 PRO CA . 30273 1 2 . 1 1 1 1 PRO CB C 13 31.950 0.000 . 1 . . . . A 448 PRO CB . 30273 1 3 . 1 1 1 1 PRO CG C 13 27.440 0.000 . 1 . . . . A 448 PRO CG . 30273 1 4 . 1 1 1 1 PRO CD C 13 50.590 0.000 . 1 . . . . A 448 PRO CD . 30273 1 5 . 1 1 2 2 LEU CA C 13 55.097 0.000 . 1 . . . . A 449 LEU CA . 30273 1 6 . 1 1 2 2 LEU CB C 13 42.372 0.000 . 1 . . . . A 449 LEU CB . 30273 1 7 . 1 1 2 2 LEU CG C 13 27.010 0.000 . 1 . . . . A 449 LEU CG . 30273 1 8 . 1 1 2 2 LEU CD1 C 13 25.232 0.000 . 1 . . . . A 449 LEU CD1 . 30273 1 9 . 1 1 2 2 LEU CD2 C 13 23.505 0.000 . 1 . . . . A 449 LEU CD2 . 30273 1 10 . 1 1 3 3 VAL CA C 13 60.618 0.000 . 1 . . . . A 450 VAL CA . 30273 1 11 . 1 1 3 3 VAL CB C 13 33.216 0.000 . 1 . . . . A 450 VAL CB . 30273 1 12 . 1 1 3 3 VAL CG1 C 13 24.705 0.000 . 1 . . . . A 450 VAL CG1 . 30273 1 13 . 1 1 4 4 ASN C C 13 175.540 0.000 . 1 . . . . A 451 ASN C . 30273 1 14 . 1 1 4 4 ASN CA C 13 53.560 0.000 . 1 . . . . A 451 ASN CA . 30273 1 15 . 1 1 4 4 ASN CB C 13 38.928 0.000 . 1 . . . . A 451 ASN CB . 30273 1 16 . 1 1 4 4 ASN N N 15 115.920 0.000 . 1 . . . . A 451 ASN N . 30273 1 17 . 1 1 5 5 ILE CA C 13 59.680 0.000 . 1 . . . . A 452 ILE CA . 30273 1 18 . 1 1 5 5 ILE CB C 13 39.832 0.000 . 1 . . . . A 452 ILE CB . 30273 1 19 . 1 1 5 5 ILE CG1 C 13 27.250 0.000 . 1 . . . . A 452 ILE CG1 . 30273 1 20 . 1 1 5 5 ILE CG2 C 13 17.961 0.000 . 1 . . . . A 452 ILE CG2 . 30273 1 21 . 1 1 5 5 ILE CD1 C 13 13.720 0.000 . 1 . . . . A 452 ILE CD1 . 30273 1 22 . 1 1 5 5 ILE N N 15 122.990 0.000 . 1 . . . . A 452 ILE N . 30273 1 23 . 1 1 7 7 ASN C C 13 178.290 0.000 . 1 . . . . A 454 ASN C . 30273 1 24 . 1 1 7 7 ASN CA C 13 54.190 0.000 . 1 . . . . A 454 ASN CA . 30273 1 25 . 1 1 7 7 ASN CB C 13 37.590 0.000 . 1 . . . . A 454 ASN CB . 30273 1 26 . 1 1 7 7 ASN CG C 13 178.290 0.000 . 1 . . . . A 454 ASN CG . 30273 1 27 . 1 1 7 7 ASN N N 15 124.600 0.000 . 1 . . . . A 454 ASN N . 30273 1 28 . 1 1 8 8 CYS C C 13 174.230 0.000 . 1 . . . . A 455 CYS C . 30273 1 29 . 1 1 8 8 CYS CA C 13 58.270 0.000 . 1 . . . . A 455 CYS CA . 30273 1 30 . 1 1 8 8 CYS CB C 13 32.430 0.000 . 1 . . . . A 455 CYS CB . 30273 1 31 . 1 1 8 8 CYS N N 15 112.760 0.000 . 1 . . . . A 455 CYS N . 30273 1 32 . 1 1 9 9 SER C C 13 173.160 0.000 . 1 . . . . A 456 SER C . 30273 1 33 . 1 1 9 9 SER CA C 13 58.540 0.000 . 1 . . . . A 456 SER CA . 30273 1 34 . 1 1 9 9 SER CB C 13 64.010 0.000 . 1 . . . . A 456 SER CB . 30273 1 35 . 1 1 10 10 GLY C C 13 170.660 0.000 . 1 . . . . A 457 GLY C . 30273 1 36 . 1 1 10 10 GLY CA C 13 48.810 0.000 . 1 . . . . A 457 GLY CA . 30273 1 37 . 1 1 10 10 GLY N N 15 117.060 0.000 . 1 . . . . A 457 GLY N . 30273 1 38 . 1 1 11 11 VAL C C 13 174.370 0.000 . 1 . . . . A 458 VAL C . 30273 1 39 . 1 1 11 11 VAL CA C 13 59.350 0.000 . 1 . . . . A 458 VAL CA . 30273 1 40 . 1 1 11 11 VAL CB C 13 35.940 0.000 . 1 . . . . A 458 VAL CB . 30273 1 41 . 1 1 11 11 VAL CG1 C 13 21.290 0.000 . 1 . . . . A 458 VAL CG1 . 30273 1 42 . 1 1 11 11 VAL CG2 C 13 20.250 0.000 . 1 . . . . A 458 VAL CG2 . 30273 1 43 . 1 1 11 11 VAL N N 15 122.850 0.000 . 1 . . . . A 458 VAL N . 30273 1 44 . 1 1 12 12 GLN C C 13 174.230 0.000 . 1 . . . . A 459 GLN C . 30273 1 45 . 1 1 12 12 GLN CA C 13 54.101 0.000 . 1 . . . . A 459 GLN CA . 30273 1 46 . 1 1 12 12 GLN CB C 13 32.136 0.000 . 1 . . . . A 459 GLN CB . 30273 1 47 . 1 1 12 12 GLN CG C 13 33.601 0.000 . 1 . . . . A 459 GLN CG . 30273 1 48 . 1 1 12 12 GLN CD C 13 180.154 0.000 . 1 . . . . A 459 GLN CD . 30273 1 49 . 1 1 12 12 GLN N N 15 124.800 0.000 . 1 . . . . A 459 GLN N . 30273 1 50 . 1 1 13 13 VAL C C 13 174.510 0.000 . 1 . . . . A 460 VAL C . 30273 1 51 . 1 1 13 13 VAL CA C 13 60.560 0.000 . 1 . . . . A 460 VAL CA . 30273 1 52 . 1 1 13 13 VAL CB C 13 33.080 0.000 . 1 . . . . A 460 VAL CB . 30273 1 53 . 1 1 13 13 VAL CG1 C 13 21.288 0.000 . 1 . . . . A 460 VAL CG1 . 30273 1 54 . 1 1 13 13 VAL CG2 C 13 19.760 0.000 . 1 . . . . A 460 VAL CG2 . 30273 1 55 . 1 1 13 13 VAL N N 15 123.590 0.000 . 1 . . . . A 460 VAL N . 30273 1 56 . 1 1 14 14 GLY C C 13 171.000 0.000 . 1 . . . . A 461 GLY C . 30273 1 57 . 1 1 14 14 GLY CA C 13 44.610 0.000 . 1 . . . . A 461 GLY CA . 30273 1 58 . 1 1 14 14 GLY N N 15 116.860 0.000 . 1 . . . . A 461 GLY N . 30273 1 59 . 1 1 15 15 ASP C C 13 175.930 0.000 . 1 . . . . A 462 ASP C . 30273 1 60 . 1 1 15 15 ASP CA C 13 52.340 0.000 . 1 . . . . A 462 ASP CA . 30273 1 61 . 1 1 15 15 ASP CB C 13 43.990 0.000 . 1 . . . . A 462 ASP CB . 30273 1 62 . 1 1 15 15 ASP CG C 13 180.370 0.000 . 1 . . . . A 462 ASP CG . 30273 1 63 . 1 1 15 15 ASP N N 15 118.060 0.000 . 1 . . . . A 462 ASP N . 30273 1 64 . 2 2 1 1 THR C C 13 172.690 0.000 . 1 . . . . B 532 THR C . 30273 1 65 . 2 2 1 1 THR CA C 13 61.760 0.000 . 1 . . . . B 532 THR CA . 30273 1 66 . 2 2 1 1 THR CB C 13 69.950 0.000 . 1 . . . . B 532 THR CB . 30273 1 67 . 2 2 1 1 THR CG2 C 13 21.960 0.000 . 1 . . . . B 532 THR CG2 . 30273 1 68 . 2 2 1 1 THR N N 15 121.940 0.000 . 1 . . . . B 532 THR N . 30273 1 69 . 2 2 2 2 ILE C C 13 173.400 0.000 . 1 . . . . B 533 ILE C . 30273 1 70 . 2 2 2 2 ILE CA C 13 59.920 0.000 . 1 . . . . B 533 ILE CA . 30273 1 71 . 2 2 2 2 ILE CB C 13 41.570 0.000 . 1 . . . . B 533 ILE CB . 30273 1 72 . 2 2 2 2 ILE CG1 C 13 27.790 0.000 . 1 . . . . B 533 ILE CG1 . 30273 1 73 . 2 2 2 2 ILE CG2 C 13 18.270 0.000 . 1 . . . . B 533 ILE CG2 . 30273 1 74 . 2 2 2 2 ILE CD1 C 13 14.210 0.000 . 1 . . . . B 533 ILE CD1 . 30273 1 75 . 2 2 2 2 ILE N N 15 126.530 0.000 . 1 . . . . B 533 ILE N . 30273 1 76 . 2 2 3 3 TYR C C 13 174.340 0.000 . 1 . . . . B 534 TYR C . 30273 1 77 . 2 2 3 3 TYR CA C 13 56.315 0.000 . 1 . . . . B 534 TYR CA . 30273 1 78 . 2 2 3 3 TYR CB C 13 42.141 0.000 . 1 . . . . B 534 TYR CB . 30273 1 79 . 2 2 3 3 TYR CG C 13 128.680 0.000 . 1 . . . . B 534 TYR CG . 30273 1 80 . 2 2 3 3 TYR N N 15 123.510 0.000 . 1 . . . . B 534 TYR N . 30273 1 81 . 2 2 4 4 ASN C C 13 174.670 0.000 . 1 . . . . B 535 ASN C . 30273 1 82 . 2 2 4 4 ASN CA C 13 53.440 0.000 . 1 . . . . B 535 ASN CA . 30273 1 83 . 2 2 4 4 ASN CB C 13 36.021 0.000 . 1 . . . . B 535 ASN CB . 30273 1 84 . 2 2 4 4 ASN CG C 13 175.825 0.000 . 1 . . . . B 535 ASN CG . 30273 1 85 . 2 2 4 4 ASN N N 15 124.950 0.000 . 1 . . . . B 535 ASN N . 30273 1 86 . 2 2 5 5 SER C C 13 171.980 0.000 . 1 . . . . B 536 SER C . 30273 1 87 . 2 2 5 5 SER CA C 13 59.190 0.000 . 1 . . . . B 536 SER CA . 30273 1 88 . 2 2 5 5 SER CB C 13 67.880 0.000 . 1 . . . . B 536 SER CB . 30273 1 89 . 2 2 5 5 SER N N 15 112.710 0.000 . 1 . . . . B 536 SER N . 30273 1 90 . 2 2 6 6 THR C C 13 174.300 0.000 . 1 . . . . B 537 THR C . 30273 1 91 . 2 2 6 6 THR CA C 13 60.930 0.000 . 1 . . . . B 537 THR CA . 30273 1 92 . 2 2 6 6 THR CB C 13 72.140 0.000 . 1 . . . . B 537 THR CB . 30273 1 93 . 2 2 6 6 THR CG2 C 13 21.080 0.000 . 1 . . . . B 537 THR CG2 . 30273 1 94 . 2 2 6 6 THR N N 15 118.690 0.000 . 1 . . . . B 537 THR N . 30273 1 95 . 2 2 7 7 GLY C C 13 170.670 0.000 . 1 . . . . B 538 GLY C . 30273 1 96 . 2 2 7 7 GLY CA C 13 48.457 0.000 . 1 . . . . B 538 GLY CA . 30273 1 97 . 2 2 7 7 GLY N N 15 116.760 0.000 . 1 . . . . B 538 GLY N . 30273 1 98 . 2 2 8 8 ILE C C 13 174.450 0.000 . 1 . . . . B 539 ILE C . 30273 1 99 . 2 2 8 8 ILE CA C 13 59.170 0.000 . 1 . . . . B 539 ILE CA . 30273 1 100 . 2 2 8 8 ILE CB C 13 42.910 0.000 . 1 . . . . B 539 ILE CB . 30273 1 101 . 2 2 8 8 ILE CG1 C 13 28.720 0.000 . 1 . . . . B 539 ILE CG1 . 30273 1 102 . 2 2 8 8 ILE CG2 C 13 18.390 0.000 . 1 . . . . B 539 ILE CG2 . 30273 1 103 . 2 2 8 8 ILE CD1 C 13 16.540 0.000 . 1 . . . . B 539 ILE CD1 . 30273 1 104 . 2 2 8 8 ILE N N 15 124.770 0.000 . 1 . . . . B 539 ILE N . 30273 1 105 . 2 2 9 9 GLN C C 13 174.740 0.000 . 1 . . . . B 540 GLN C . 30273 1 106 . 2 2 9 9 GLN CA C 13 53.550 0.000 . 1 . . . . B 540 GLN CA . 30273 1 107 . 2 2 9 9 GLN CB C 13 32.460 0.000 . 1 . . . . B 540 GLN CB . 30273 1 108 . 2 2 9 9 GLN CG C 13 33.640 0.000 . 1 . . . . B 540 GLN CG . 30273 1 109 . 2 2 9 9 GLN CD C 13 177.680 0.000 . 1 . . . . B 540 GLN CD . 30273 1 110 . 2 2 9 9 GLN N N 15 124.880 0.000 . 1 . . . . B 540 GLN N . 30273 1 111 . 2 2 9 9 GLN NE2 N 15 112.250 0.000 . 1 . . . . B 540 GLN NE2 . 30273 1 112 . 2 2 10 10 ILE C C 13 174.540 0.000 . 1 . . . . B 541 ILE C . 30273 1 113 . 2 2 10 10 ILE CA C 13 60.560 0.000 . 1 . . . . B 541 ILE CA . 30273 1 114 . 2 2 10 10 ILE CB C 13 39.840 0.000 . 1 . . . . B 541 ILE CB . 30273 1 115 . 2 2 10 10 ILE CG1 C 13 27.740 0.000 . 1 . . . . B 541 ILE CG1 . 30273 1 116 . 2 2 10 10 ILE CG2 C 13 17.490 0.000 . 1 . . . . B 541 ILE CG2 . 30273 1 117 . 2 2 10 10 ILE CD1 C 13 16.261 0.000 . 1 . . . . B 541 ILE CD1 . 30273 1 118 . 2 2 10 10 ILE N N 15 124.480 0.000 . 1 . . . . B 541 ILE N . 30273 1 119 . 2 2 11 11 GLY C C 13 170.212 0.000 . 1 . . . . B 542 GLY C . 30273 1 120 . 2 2 11 11 GLY CA C 13 44.728 0.000 . 1 . . . . B 542 GLY CA . 30273 1 121 . 2 2 11 11 GLY N N 15 116.300 0.000 . 1 . . . . B 542 GLY N . 30273 1 122 . 2 2 12 12 ALA C C 13 176.010 0.000 . 1 . . . . B 543 ALA C . 30273 1 123 . 2 2 12 12 ALA CA C 13 49.830 0.000 . 1 . . . . B 543 ALA CA . 30273 1 124 . 2 2 12 12 ALA CB C 13 23.880 0.000 . 1 . . . . B 543 ALA CB . 30273 1 125 . 2 2 12 12 ALA N N 15 123.220 0.000 . 1 . . . . B 543 ALA N . 30273 1 126 . 2 2 13 13 TYR C C 13 174.600 0.000 . 1 . . . . B 544 TYR C . 30273 1 127 . 2 2 13 13 TYR CA C 13 57.989 0.000 . 1 . . . . B 544 TYR CA . 30273 1 128 . 2 2 13 13 TYR CB C 13 35.750 0.000 . 1 . . . . B 544 TYR CB . 30273 1 129 . 2 2 13 13 TYR N N 15 110.190 0.000 . 1 . . . . B 544 TYR N . 30273 1 130 . 2 2 14 14 ASN C C 13 175.720 0.000 . 1 . . . . B 545 ASN C . 30273 1 131 . 2 2 14 14 ASN CA C 13 53.300 0.000 . 1 . . . . B 545 ASN CA . 30273 1 132 . 2 2 14 14 ASN CB C 13 40.390 0.000 . 1 . . . . B 545 ASN CB . 30273 1 133 . 2 2 14 14 ASN N N 15 116.090 0.000 . 1 . . . . B 545 ASN N . 30273 1 134 . 2 2 15 15 TYR C C 13 174.290 0.000 . 1 . . . . B 546 TYR C . 30273 1 135 . 2 2 15 15 TYR CA C 13 56.890 0.000 . 1 . . . . B 546 TYR CA . 30273 1 136 . 2 2 15 15 TYR CB C 13 42.686 0.000 . 1 . . . . B 546 TYR CB . 30273 1 137 . 2 2 15 15 TYR CG C 13 129.380 0.000 . 1 . . . . B 546 TYR CG . 30273 1 138 . 2 2 15 15 TYR N N 15 122.410 0.000 . 1 . . . . B 546 TYR N . 30273 1 139 . 2 2 16 16 MET C C 13 172.600 0.000 . 1 . . . . B 547 MET C . 30273 1 140 . 2 2 16 16 MET CA C 13 54.200 0.000 . 1 . . . . B 547 MET CA . 30273 1 141 . 2 2 16 16 MET CB C 13 38.330 0.000 . 1 . . . . B 547 MET CB . 30273 1 142 . 2 2 16 16 MET CG C 13 30.843 0.000 . 1 . . . . B 547 MET CG . 30273 1 143 . 2 2 16 16 MET CE C 13 16.005 0.000 . 1 . . . . B 547 MET CE . 30273 1 144 . 2 2 16 16 MET N N 15 131.180 0.000 . 1 . . . . B 547 MET N . 30273 1 145 . 2 2 17 17 GLU C C 13 182.637 0.000 . 1 . . . . B 548 GLU C . 30273 1 146 . 2 2 17 17 GLU CA C 13 55.630 0.000 . 1 . . . . B 548 GLU CA . 30273 1 147 . 2 2 17 17 GLU CB C 13 29.680 0.000 . 1 . . . . B 548 GLU CB . 30273 1 148 . 2 2 17 17 GLU CG C 13 35.570 0.000 . 1 . . . . B 548 GLU CG . 30273 1 149 . 2 2 17 17 GLU CD C 13 182.710 0.000 . 1 . . . . B 548 GLU CD . 30273 1 150 . 2 2 17 17 GLU N N 15 124.371 0.000 . 1 . . . . B 548 GLU N . 30273 1 151 . 2 2 18 18 ILE CB C 13 36.390 0.000 . 1 . . . . B 549 ILE CB . 30273 1 152 . 2 2 18 18 ILE CG1 C 13 26.800 0.000 . 1 . . . . B 549 ILE CG1 . 30273 1 153 . 2 2 18 18 ILE CD1 C 13 17.060 0.000 . 1 . . . . B 549 ILE CD1 . 30273 1 stop_ save_