data_30554 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30554 _Entry.Title ; Structure of the transmembrane domain of the Death Receptor 5 mutant (G217Y) - Trimer Only ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-24 _Entry.Accession_date 2018-12-24 _Entry.Last_release_date 2019-02-15 _Entry.Original_release_date 2019-02-15 _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 SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30554 stop_ 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 J. Chou J. J. . . 30554 2 L. Pan L. . . . 30554 3 L. Zhao L. . . . 30554 4 W. Chen W. . . . 30554 5 A. Piai A. . . . 30554 6 T. Fu T. . . . 30554 7 H. Wu H. . . . 30554 8 Z. Liu Z. . . . 30554 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'IMMUNE SYSTEM' . 30554 'transmembrane helix trimer' . 30554 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30554 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 67 30554 '15N chemical shifts' 33 30554 '1H chemical shifts' 33 30554 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 . . 2019-07-08 2018-12-24 update BMRB 'update entry citation' 30554 1 . . 2019-02-22 2018-12-24 original author 'original release' 30554 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6NHY . 30554 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30554 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.cell.2019.02.001 _Citation.PubMed_ID 30827683 _Citation.Full_citation . _Citation.Title ; Higher-Order Clustering of the Transmembrane Anchor of DR5 Drives Signaling. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full Cell _Citation.Journal_volume 176 _Citation.Journal_issue 6 _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 1477 _Citation.Page_last 1489.e14 _Citation.Year 2019 _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 Liqiang Pan L. . . . 30554 1 2 Tian-Min Fu T. M. . . 30554 1 3 Wenbin Zhao W. . . . 30554 1 4 Linlin Zhao L. . . . 30554 1 5 Wen Chen W. . . . 30554 1 6 Chixiao Qiu C. . . . 30554 1 7 Wenhui Liu W. . . . 30554 1 8 Zhijun Liu Z. . . . 30554 1 9 Alessandro Piai A. . . . 30554 1 10 Qingshan Fu Q. . . . 30554 1 11 Shuqing Chen S. . . . 30554 1 12 Hao Wu H. . . . 30554 1 13 James Chou J. J. . . 30554 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30554 _Assembly.ID 1 _Assembly.Name 'Tumor necrosis factor receptor superfamily member 10B' _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 . . . . . . 30554 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30554 1 3 'entity_1, 3' 1 $entity_1 C C yes . . . . . . 30554 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30554 _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,B,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MPGSLSGIIIYVTVAAVVLI VAVFVCKSLLWKKVLP ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation G217Y _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3831.821 _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 'Death receptor 5' na 30554 1 'TNF-related apoptosis-inducing ligand receptor 2' na 30554 1 TRAIL-R2 na 30554 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 1 207 MET . 30554 1 2 208 PRO . 30554 1 3 209 GLY . 30554 1 4 210 SER . 30554 1 5 211 LEU . 30554 1 6 212 SER . 30554 1 7 213 GLY . 30554 1 8 214 ILE . 30554 1 9 215 ILE . 30554 1 10 216 ILE . 30554 1 11 217 TYR . 30554 1 12 218 VAL . 30554 1 13 219 THR . 30554 1 14 220 VAL . 30554 1 15 221 ALA . 30554 1 16 222 ALA . 30554 1 17 223 VAL . 30554 1 18 224 VAL . 30554 1 19 225 LEU . 30554 1 20 226 ILE . 30554 1 21 227 VAL . 30554 1 22 228 ALA . 30554 1 23 229 VAL . 30554 1 24 230 PHE . 30554 1 25 231 VAL . 30554 1 26 232 CYS . 30554 1 27 233 LYS . 30554 1 28 234 SER . 30554 1 29 235 LEU . 30554 1 30 236 LEU . 30554 1 31 237 TRP . 30554 1 32 238 LYS . 30554 1 33 239 LYS . 30554 1 34 240 VAL . 30554 1 35 241 LEU . 30554 1 36 242 PRO . 30554 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 . MET 1 1 30554 1 . PRO 2 2 30554 1 . GLY 3 3 30554 1 . SER 4 4 30554 1 . LEU 5 5 30554 1 . SER 6 6 30554 1 . GLY 7 7 30554 1 . ILE 8 8 30554 1 . ILE 9 9 30554 1 . ILE 10 10 30554 1 . TYR 11 11 30554 1 . VAL 12 12 30554 1 . THR 13 13 30554 1 . VAL 14 14 30554 1 . ALA 15 15 30554 1 . ALA 16 16 30554 1 . VAL 17 17 30554 1 . VAL 18 18 30554 1 . LEU 19 19 30554 1 . ILE 20 20 30554 1 . VAL 21 21 30554 1 . ALA 22 22 30554 1 . VAL 23 23 30554 1 . PHE 24 24 30554 1 . VAL 25 25 30554 1 . CYS 26 26 30554 1 . LYS 27 27 30554 1 . SER 28 28 30554 1 . LEU 29 29 30554 1 . LEU 30 30 30554 1 . TRP 31 31 30554 1 . LYS 32 32 30554 1 . LYS 33 33 30554 1 . VAL 34 34 30554 1 . LEU 35 35 30554 1 . PRO 36 36 30554 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 30554 _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 . . . . . . . . . . . 'TNFRSF10B, DR5, KILLER, TRAILR2, TRICK2, ZTNFR9, UNQ160/PRO186' . 30554 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 30554 _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 . . 'BL21 (DE3)' . . . . . pMM-LR6 . . . 30554 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30554 _Sample.ID 1 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.8 mM [U-13C; U-15N; 85%-2H] Transmembrane Domain of DR5 Mutant G217Y, 50 mM DMPC, 100 mM DHPC, 20 mM sodium phosphate, 95% H2O/5% D2O ; _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 'Transmembrane Domain of DR5 Mutant G217Y' '[U-13C; U-15N; 85%-2H]' . . 1 $entity_1 . . 0.8 . . mM 0.1 . . . 30554 1 2 DMPC 'natural abundance' . . . . . . 50 . . mM 3 . . . 30554 1 3 DHPC 'natural abundance' . . . . . . 100 . . mM 3 . . . 30554 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 30554 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30554 _Sample.ID 2 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.8 mM [U-13C; U-15N] Transmembrane Domain of DR5 Mutant G217Y, 50 mM [acyl chain U-2H] DMPC, 100 mM [acyl chain U-2H] DHPC, 20 mM sodium phosphate, 95% H2O/5% D2O ; _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 'Transmembrane Domain of DR5 Mutant G217Y' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.8 . . mM 0.1 . . . 30554 2 2 DMPC '[acyl chain U-2H]' . . . . . . 50 . . mM 3 . . . 30554 2 3 DHPC '[acyl chain U-2H]' . . . . . . 100 . . mM 3 . . . 30554 2 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 30554 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30554 _Sample.ID 3 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.4 mM [15%-13C; U-15N; H-2H] Transmembrane Domain of DR5 Mutant G217Y, 50 mM [acyl chain U-2H] DMPC, 100 mM [acyl chain U-2H] DHPC, 20 mM sodium phosphate, 95% H2O/5% D2O ; _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 'Transmembrane Domain of DR5 Mutant G217Y' '[15%-13C; U-15N; H-2H]' . . 1 $entity_1 . . 0.4 . . mM 0.1 . . . 30554 3 2 DMPC '[acyl chain U-2H]' . . . . . . 50 . . mM 3 . . . 30554 3 3 DHPC '[acyl chain U-2H]' . . . . . . 100 . . mM 3 . . . 30554 3 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 30554 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 30554 _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 'ionic strength' 50 . mM 30554 1 pH 7 . pH 30554 1 pressure 1 . atm 30554 1 temperature 303 . K 30554 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30554 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30554 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30554 1 'structure calculation' 30554 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30554 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 30554 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30554 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30554 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30554 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30554 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30554 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30554 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30554 4 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 30554 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30554 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30554 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30554 _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 Avance . 600 . . . 30554 1 2 NMR_spectrometer_2 Bruker Avance . 750 . . . 30554 1 3 NMR_spectrometer_3 Bruker Avance . 900 . . . 30554 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 30554 _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 'TROSY HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30554 1 2 'TROSY HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30554 1 3 'TROSY HNCOCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30554 1 4 'TROSY HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30554 1 5 'TROSY HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30554 1 6 '3D 15N NOE-TROSY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30554 1 7 '3D 15N NOE-TROSY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30554 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30554 1 9 '3D 13C NOE-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30554 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30554 1 11 '3D 15N NOE-TROSY-HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30554 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 30554 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30554 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30554 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30554 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 30554 _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 'TROSY HSQC' . . . 30554 1 2 'TROSY HNCA' . . . 30554 1 3 'TROSY HNCOCA' . . . 30554 1 4 'TROSY HNCACO' . . . 30554 1 5 'TROSY HNCO' . . . 30554 1 6 '3D 15N NOE-TROSY-HSQC' . . . 30554 1 7 '3D 15N NOE-TROSY-HSQC' . . . 30554 1 8 '2D 1H-13C HSQC' . . . 30554 1 9 '3D 13C NOE-HSQC' . . . 30554 1 10 '2D 1H-13C HSQC' . . . 30554 1 11 '3D 15N NOE-TROSY-HSQC' . . . 30554 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 2 2 PRO C C 13 177.99 0.030 . 1 . . . . A 208 PRO C . 30554 1 2 . 1 1 2 2 PRO CA C 13 62.77 0.050 . 1 . . . . A 208 PRO CA . 30554 1 3 . 1 1 3 3 GLY H H 1 8.47 0.002 . 1 . . . . A 209 GLY H . 30554 1 4 . 1 1 3 3 GLY C C 13 178.70 0.030 . 1 . . . . A 209 GLY C . 30554 1 5 . 1 1 3 3 GLY CA C 13 44.55 0.050 . 1 . . . . A 209 GLY CA . 30554 1 6 . 1 1 3 3 GLY N N 15 108.30 0.020 . 1 . . . . A 209 GLY N . 30554 1 7 . 1 1 4 4 SER H H 1 8.24 0.002 . 1 . . . . A 210 SER H . 30554 1 8 . 1 1 4 4 SER C C 13 174.37 0.030 . 1 . . . . A 210 SER C . 30554 1 9 . 1 1 4 4 SER CA C 13 57.36 0.050 . 1 . . . . A 210 SER CA . 30554 1 10 . 1 1 4 4 SER N N 15 115.76 0.020 . 1 . . . . A 210 SER N . 30554 1 11 . 1 1 5 5 LEU H H 1 8.69 0.002 . 1 . . . . A 211 LEU H . 30554 1 12 . 1 1 5 5 LEU C C 13 177.09 0.030 . 1 . . . . A 211 LEU C . 30554 1 13 . 1 1 5 5 LEU CA C 13 56.02 0.050 . 1 . . . . A 211 LEU CA . 30554 1 14 . 1 1 5 5 LEU N N 15 124.47 0.020 . 1 . . . . A 211 LEU N . 30554 1 15 . 1 1 6 6 SER H H 1 8.25 0.002 . 1 . . . . A 212 SER H . 30554 1 16 . 1 1 6 6 SER C C 13 175.18 0.030 . 1 . . . . A 212 SER C . 30554 1 17 . 1 1 6 6 SER CA C 13 60.51 0.050 . 1 . . . . A 212 SER CA . 30554 1 18 . 1 1 6 6 SER N N 15 114.79 0.020 . 1 . . . . A 212 SER N . 30554 1 19 . 1 1 7 7 GLY H H 1 8.07 0.002 . 1 . . . . A 213 GLY H . 30554 1 20 . 1 1 7 7 GLY C C 13 174.44 0.030 . 1 . . . . A 213 GLY C . 30554 1 21 . 1 1 7 7 GLY CA C 13 46.24 0.050 . 1 . . . . A 213 GLY CA . 30554 1 22 . 1 1 7 7 GLY N N 15 109.56 0.020 . 1 . . . . A 213 GLY N . 30554 1 23 . 1 1 8 8 ILE H H 1 7.86 0.002 . 1 . . . . A 214 ILE H . 30554 1 24 . 1 1 8 8 ILE C C 13 176.64 0.030 . 1 . . . . A 214 ILE C . 30554 1 25 . 1 1 8 8 ILE CA C 13 63.97 0.050 . 1 . . . . A 214 ILE CA . 30554 1 26 . 1 1 8 8 ILE N N 15 120.11 0.020 . 1 . . . . A 214 ILE N . 30554 1 27 . 1 1 9 9 ILE H H 1 7.97 0.002 . 1 . . . . A 215 ILE H . 30554 1 28 . 1 1 9 9 ILE C C 13 178.29 0.030 . 1 . . . . A 215 ILE C . 30554 1 29 . 1 1 9 9 ILE CA C 13 64.50 0.050 . 1 . . . . A 215 ILE CA . 30554 1 30 . 1 1 9 9 ILE N N 15 119.15 0.020 . 1 . . . . A 215 ILE N . 30554 1 31 . 1 1 10 10 ILE H H 1 8.14 0.002 . 1 . . . . A 216 ILE H . 30554 1 32 . 1 1 10 10 ILE C C 13 176.73 0.030 . 1 . . . . A 216 ILE C . 30554 1 33 . 1 1 10 10 ILE CA C 13 64.64 0.050 . 1 . . . . A 216 ILE CA . 30554 1 34 . 1 1 10 10 ILE N N 15 122.73 0.020 . 1 . . . . A 216 ILE N . 30554 1 35 . 1 1 11 11 TYR H H 1 8.11 0.002 . 1 . . . . A 217 TYR H . 30554 1 36 . 1 1 11 11 TYR C C 13 177.75 0.030 . 1 . . . . A 217 TYR C . 30554 1 37 . 1 1 11 11 TYR CA C 13 60.79 0.050 . 1 . . . . A 217 TYR CA . 30554 1 38 . 1 1 11 11 TYR N N 15 119.24 0.020 . 1 . . . . A 217 TYR N . 30554 1 39 . 1 1 12 12 VAL H H 1 8.43 0.002 . 1 . . . . A 218 VAL H . 30554 1 40 . 1 1 12 12 VAL C C 13 176.24 0.030 . 1 . . . . A 218 VAL C . 30554 1 41 . 1 1 12 12 VAL CA C 13 65.91 0.050 . 1 . . . . A 218 VAL CA . 30554 1 42 . 1 1 12 12 VAL N N 15 116.82 0.020 . 1 . . . . A 218 VAL N . 30554 1 43 . 1 1 13 13 THR H H 1 7.97 0.002 . 1 . . . . A 219 THR H . 30554 1 44 . 1 1 13 13 THR C C 13 175.63 0.030 . 1 . . . . A 219 THR C . 30554 1 45 . 1 1 13 13 THR CA C 13 67.64 0.050 . 1 . . . . A 219 THR CA . 30554 1 46 . 1 1 13 13 THR N N 15 117.11 0.020 . 1 . . . . A 219 THR N . 30554 1 47 . 1 1 14 14 VAL H H 1 8.30 0.002 . 1 . . . . A 220 VAL H . 30554 1 48 . 1 1 14 14 VAL C C 13 176.58 0.030 . 1 . . . . A 220 VAL C . 30554 1 49 . 1 1 14 14 VAL CA C 13 66.44 0.050 . 1 . . . . A 220 VAL CA . 30554 1 50 . 1 1 14 14 VAL N N 15 120.02 0.020 . 1 . . . . A 220 VAL N . 30554 1 51 . 1 1 15 15 ALA H H 1 8.15 0.002 . 1 . . . . A 221 ALA H . 30554 1 52 . 1 1 15 15 ALA C C 13 177.69 0.030 . 1 . . . . A 221 ALA C . 30554 1 53 . 1 1 15 15 ALA CA C 13 54.61 0.050 . 1 . . . . A 221 ALA CA . 30554 1 54 . 1 1 15 15 ALA N N 15 120.40 0.020 . 1 . . . . A 221 ALA N . 30554 1 55 . 1 1 16 16 ALA H H 1 8.35 0.002 . 1 . . . . A 222 ALA H . 30554 1 56 . 1 1 16 16 ALA C C 13 178.25 0.030 . 1 . . . . A 222 ALA C . 30554 1 57 . 1 1 16 16 ALA CA C 13 54.93 0.050 . 1 . . . . A 222 ALA CA . 30554 1 58 . 1 1 16 16 ALA N N 15 118.47 0.020 . 1 . . . . A 222 ALA N . 30554 1 59 . 1 1 17 17 VAL H H 1 8.05 0.002 . 1 . . . . A 223 VAL H . 30554 1 60 . 1 1 17 17 VAL C C 13 176.80 0.030 . 1 . . . . A 223 VAL C . 30554 1 61 . 1 1 17 17 VAL CA C 13 66.42 0.050 . 1 . . . . A 223 VAL CA . 30554 1 62 . 1 1 17 17 VAL N N 15 116.73 0.020 . 1 . . . . A 223 VAL N . 30554 1 63 . 1 1 18 18 VAL H H 1 8.24 0.002 . 1 . . . . A 224 VAL H . 30554 1 64 . 1 1 18 18 VAL C C 13 176.55 0.030 . 1 . . . . A 224 VAL C . 30554 1 65 . 1 1 18 18 VAL CA C 13 66.58 0.050 . 1 . . . . A 224 VAL CA . 30554 1 66 . 1 1 18 18 VAL N N 15 118.66 0.020 . 1 . . . . A 224 VAL N . 30554 1 67 . 1 1 19 19 LEU H H 1 8.17 0.002 . 1 . . . . A 225 LEU H . 30554 1 68 . 1 1 19 19 LEU C C 13 177.46 0.030 . 1 . . . . A 225 LEU C . 30554 1 69 . 1 1 19 19 LEU CA C 13 57.61 0.050 . 1 . . . . A 225 LEU CA . 30554 1 70 . 1 1 19 19 LEU N N 15 119.15 0.020 . 1 . . . . A 225 LEU N . 30554 1 71 . 1 1 20 20 ILE H H 1 8.23 0.002 . 1 . . . . A 226 ILE H . 30554 1 72 . 1 1 20 20 ILE C C 13 177.20 0.030 . 1 . . . . A 226 ILE C . 30554 1 73 . 1 1 20 20 ILE CA C 13 64.82 0.050 . 1 . . . . A 226 ILE CA . 30554 1 74 . 1 1 20 20 ILE N N 15 118.57 0.020 . 1 . . . . A 226 ILE N . 30554 1 75 . 1 1 21 21 VAL H H 1 8.33 0.002 . 1 . . . . A 227 VAL H . 30554 1 76 . 1 1 21 21 VAL C C 13 176.90 0.030 . 1 . . . . A 227 VAL C . 30554 1 77 . 1 1 21 21 VAL CA C 13 66.54 0.050 . 1 . . . . A 227 VAL CA . 30554 1 78 . 1 1 21 21 VAL N N 15 119.34 0.020 . 1 . . . . A 227 VAL N . 30554 1 79 . 1 1 22 22 ALA H H 1 8.69 0.002 . 1 . . . . A 228 ALA H . 30554 1 80 . 1 1 22 22 ALA C C 13 178.97 0.030 . 1 . . . . A 228 ALA C . 30554 1 81 . 1 1 22 22 ALA CA C 13 55.07 0.050 . 1 . . . . A 228 ALA CA . 30554 1 82 . 1 1 22 22 ALA N N 15 121.28 0.020 . 1 . . . . A 228 ALA N . 30554 1 83 . 1 1 23 23 VAL H H 1 8.38 0.002 . 1 . . . . A 229 VAL H . 30554 1 84 . 1 1 23 23 VAL C C 13 176.42 0.030 . 1 . . . . A 229 VAL C . 30554 1 85 . 1 1 23 23 VAL CA C 13 66.42 0.050 . 1 . . . . A 229 VAL CA . 30554 1 86 . 1 1 23 23 VAL N N 15 118.28 0.020 . 1 . . . . A 229 VAL N . 30554 1 87 . 1 1 24 24 PHE H H 1 8.05 0.002 . 1 . . . . A 230 PHE H . 30554 1 88 . 1 1 24 24 PHE C C 13 178.13 0.030 . 1 . . . . A 230 PHE C . 30554 1 89 . 1 1 24 24 PHE CA C 13 61.53 0.050 . 1 . . . . A 230 PHE CA . 30554 1 90 . 1 1 24 24 PHE N N 15 119.15 0.020 . 1 . . . . A 230 PHE N . 30554 1 91 . 1 1 25 25 VAL H H 1 8.85 0.002 . 1 . . . . A 231 VAL H . 30554 1 92 . 1 1 25 25 VAL C C 13 177.21 0.030 . 1 . . . . A 231 VAL C . 30554 1 93 . 1 1 25 25 VAL CA C 13 65.91 0.050 . 1 . . . . A 231 VAL CA . 30554 1 94 . 1 1 25 25 VAL N N 15 120.50 0.020 . 1 . . . . A 231 VAL N . 30554 1 95 . 1 1 26 26 CYS H H 1 8.25 0.002 . 1 . . . . A 232 CYS H . 30554 1 96 . 1 1 26 26 CYS C C 13 175.71 0.030 . 1 . . . . A 232 CYS C . 30554 1 97 . 1 1 26 26 CYS CA C 13 63.54 0.050 . 1 . . . . A 232 CYS CA . 30554 1 98 . 1 1 26 26 CYS N N 15 117.69 0.020 . 1 . . . . A 232 CYS N . 30554 1 99 . 1 1 27 27 LYS H H 1 8.30 0.002 . 1 . . . . A 233 LYS H . 30554 1 100 . 1 1 27 27 LYS C C 13 177.14 0.030 . 1 . . . . A 233 LYS C . 30554 1 101 . 1 1 27 27 LYS CA C 13 58.46 0.050 . 1 . . . . A 233 LYS CA . 30554 1 102 . 1 1 27 27 LYS N N 15 118.86 0.020 . 1 . . . . A 233 LYS N . 30554 1 103 . 1 1 28 28 SER H H 1 7.72 0.002 . 1 . . . . A 234 SER H . 30554 1 104 . 1 1 28 28 SER C C 13 174.70 0.030 . 1 . . . . A 234 SER C . 30554 1 105 . 1 1 28 28 SER CA C 13 60.51 0.050 . 1 . . . . A 234 SER CA . 30554 1 106 . 1 1 28 28 SER N N 15 113.43 0.020 . 1 . . . . A 234 SER N . 30554 1 107 . 1 1 29 29 LEU H H 1 7.67 0.002 . 1 . . . . A 235 LEU H . 30554 1 108 . 1 1 29 29 LEU C C 13 177.16 0.030 . 1 . . . . A 235 LEU C . 30554 1 109 . 1 1 29 29 LEU CA C 13 55.30 0.050 . 1 . . . . A 235 LEU CA . 30554 1 110 . 1 1 29 29 LEU N N 15 119.05 0.020 . 1 . . . . A 235 LEU N . 30554 1 111 . 1 1 30 30 LEU H H 1 7.71 0.002 . 1 . . . . A 236 LEU H . 30554 1 112 . 1 1 30 30 LEU C C 13 176.73 0.030 . 1 . . . . A 236 LEU C . 30554 1 113 . 1 1 30 30 LEU CA C 13 55.56 0.050 . 1 . . . . A 236 LEU CA . 30554 1 114 . 1 1 30 30 LEU N N 15 117.69 0.020 . 1 . . . . A 236 LEU N . 30554 1 115 . 1 1 31 31 TRP H H 1 7.71 0.002 . 1 . . . . A 237 TRP H . 30554 1 116 . 1 1 31 31 TRP C C 13 175.52 0.030 . 1 . . . . A 237 TRP C . 30554 1 117 . 1 1 31 31 TRP CA C 13 57.29 0.050 . 1 . . . . A 237 TRP CA . 30554 1 118 . 1 1 31 31 TRP N N 15 119.53 0.020 . 1 . . . . A 237 TRP N . 30554 1 119 . 1 1 32 32 LYS H H 1 7.63 0.002 . 1 . . . . A 238 LYS H . 30554 1 120 . 1 1 32 32 LYS C C 13 175.76 0.030 . 1 . . . . A 238 LYS C . 30554 1 121 . 1 1 32 32 LYS CA C 13 55.74 0.050 . 1 . . . . A 238 LYS CA . 30554 1 122 . 1 1 32 32 LYS N N 15 120.60 0.020 . 1 . . . . A 238 LYS N . 30554 1 123 . 1 1 33 33 LYS H H 1 7.94 0.002 . 1 . . . . A 239 LYS H . 30554 1 124 . 1 1 33 33 LYS C C 13 175.71 0.030 . 1 . . . . A 239 LYS C . 30554 1 125 . 1 1 33 33 LYS CA C 13 55.60 0.050 . 1 . . . . A 239 LYS CA . 30554 1 126 . 1 1 33 33 LYS N N 15 121.37 0.020 . 1 . . . . A 239 LYS N . 30554 1 127 . 1 1 34 34 VAL H H 1 7.90 0.002 . 1 . . . . A 240 VAL H . 30554 1 128 . 1 1 34 34 VAL C C 13 174.70 0.030 . 1 . . . . A 240 VAL C . 30554 1 129 . 1 1 34 34 VAL CA C 13 61.48 0.050 . 1 . . . . A 240 VAL CA . 30554 1 130 . 1 1 34 34 VAL N N 15 120.69 0.020 . 1 . . . . A 240 VAL N . 30554 1 131 . 1 1 35 35 LEU H H 1 7.91 0.002 . 1 . . . . A 241 LEU H . 30554 1 132 . 1 1 35 35 LEU CA C 13 51.78 0.050 . 1 . . . . A 241 LEU CA . 30554 1 133 . 1 1 35 35 LEU N N 15 126.21 0.020 . 1 . . . . A 241 LEU N . 30554 1 stop_ save_