data_36293 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36293 _Entry.Title ; membrane-bound PD-L1-CD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-11-07 _Entry.Accession_date 2020-09-23 _Entry.Last_release_date 2020-09-23 _Entry.Original_release_date 2020-09-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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' 36293 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 W. Maorong W. . . . 36293 2 W. Bin W. . . . 36293 3 O. Bo O. . . . 36293 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID IMMUNOSUPPRESSANT . 36293 PD-L1 . 36293 'cytoplasmic domain' . 36293 membrane-bound . 36293 stability . 36293 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36293 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 134 36293 '15N chemical shifts' 37 36293 '1H chemical shifts' 223 36293 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 . . 2021-09-03 2019-11-07 update BMRB 'update entry citation' 36293 1 . . 2021-08-02 2019-11-07 original author 'original release' 36293 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6L8R 'BMRB Entry Tracking System' 36293 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36293 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34429434 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; PD-L1 degradation is regulated by electrostatic membrane association of its cytoplasmic domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 12 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 5106 _Citation.Page_last 5106 _Citation.Year 2021 _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 Maorong Wen M. . . . 36293 1 2 Yunlei Cao Y. . . . 36293 1 3 Bin Wu B. . . . 36293 1 4 Taoran Xiao T. . . . 36293 1 5 Ruiyu Cao R. . . . 36293 1 6 Qian Wang Q. . . . 36293 1 7 Xiwei Liu X. . . . 36293 1 8 Hongjuan Xue H. . . . 36293 1 9 Yang Yu Y. . . . 36293 1 10 Jialing Lin J. . . . 36293 1 11 Chenqi Xu C. . . . 36293 1 12 Jie Xu J. . . . 36293 1 13 Bo OuYang B. . . . 36293 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36293 _Assembly.ID 1 _Assembly.Name 'Programmed cell death 1 ligand 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 entity_1 1 $entity_1 A A yes . . . . . . 36293 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36293 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Programmed cell death 1 ligand 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 ; GPRLRKGRMMDVKKCGIQDT NSKKQSDTHLEET ; _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 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3797.370 _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 'B7 homolog 1' common 36293 1 B7-H1 common 36293 1 hPD-L1 common 36293 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 . GLY . 36293 1 2 . PRO . 36293 1 3 260 ARG . 36293 1 4 261 LEU . 36293 1 5 262 ARG . 36293 1 6 263 LYS . 36293 1 7 264 GLY . 36293 1 8 265 ARG . 36293 1 9 266 MET . 36293 1 10 267 MET . 36293 1 11 268 ASP . 36293 1 12 269 VAL . 36293 1 13 270 LYS . 36293 1 14 271 LYS . 36293 1 15 272 CYS . 36293 1 16 273 GLY . 36293 1 17 274 ILE . 36293 1 18 275 GLN . 36293 1 19 276 ASP . 36293 1 20 277 THR . 36293 1 21 278 ASN . 36293 1 22 279 SER . 36293 1 23 280 LYS . 36293 1 24 281 LYS . 36293 1 25 282 GLN . 36293 1 26 283 SER . 36293 1 27 284 ASP . 36293 1 28 285 THR . 36293 1 29 286 HIS . 36293 1 30 287 LEU . 36293 1 31 288 GLU . 36293 1 32 289 GLU . 36293 1 33 290 THR . 36293 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 . GLY 1 1 36293 1 . PRO 2 2 36293 1 . ARG 3 3 36293 1 . LEU 4 4 36293 1 . ARG 5 5 36293 1 . LYS 6 6 36293 1 . GLY 7 7 36293 1 . ARG 8 8 36293 1 . MET 9 9 36293 1 . MET 10 10 36293 1 . ASP 11 11 36293 1 . VAL 12 12 36293 1 . LYS 13 13 36293 1 . LYS 14 14 36293 1 . CYS 15 15 36293 1 . GLY 16 16 36293 1 . ILE 17 17 36293 1 . GLN 18 18 36293 1 . ASP 19 19 36293 1 . THR 20 20 36293 1 . ASN 21 21 36293 1 . SER 22 22 36293 1 . LYS 23 23 36293 1 . LYS 24 24 36293 1 . GLN 25 25 36293 1 . SER 26 26 36293 1 . ASP 27 27 36293 1 . THR 28 28 36293 1 . HIS 29 29 36293 1 . LEU 30 30 36293 1 . GLU 31 31 36293 1 . GLU 32 32 36293 1 . THR 33 33 36293 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 36293 _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 . . . . . . . . . . . 'CD274, B7H1, PDCD1L1, PDCD1LG1, PDL1' . 36293 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 36293 _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 . . . . . . . . . . 36293 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36293 _Sample.ID 1 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.5 mM 15N_13C_2H PD-L1-CD, 60 mM DMPG, 85 mM DHPC, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 PD-L1-CD '[U-13C; U-15N; U-2H]' 1 $assembly 1 $entity_1 . protein 0.5 . . mM . . . . 36293 1 2 DHPC 'natural abundance' . . . . . . 85 . . mM . . . . 36293 1 3 DMPG 'natural abundance' . . . . . . 60 . . mM . . . . 36293 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36293 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36293 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36293 _Sample.ID 2 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.5 mM 15N_13C PD-L1-CD, 60 mM 2H DMPG, 85 mM 2H DHPC, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 PD-L1-CD '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . protein 0.5 . . mM . . . . 36293 2 2 DHPC [U-2H] . . . . . . 85 . . mM . . . . 36293 2 3 DMPG [U-2H] . . . . . . 60 . . mM . . . . 36293 2 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36293 2 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36293 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 36293 _Sample.ID 3 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.5 mM 15N_2H PD-L1-CD, 60 mM POPG, 85 mM 2H DHPC, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 PD-L1-CD '[U-15N; U-2H]' 1 $assembly 1 $entity_1 . protein 0.5 . . mM . . . . 36293 3 2 DHPC [U-2H] . . . . . . 85 . . mM . . . . 36293 3 3 POPG 'natural abundance' . . . . . . 60 . . mM . . . . 36293 3 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36293 3 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36293 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 36293 _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' 20 . mM 36293 1 pH 6.0 . pH 36293 1 pressure 1 . atm 36293 1 temperature 300 . K 36293 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36293 _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' . . 36293 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36293 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36293 _Software.ID 2 _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' . . 36293 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 36293 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36293 _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 . . 36293 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36293 3 'peak picking' . 36293 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36293 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version 3.5.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36293 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36293 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36293 _Software.ID 5 _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' . . 36293 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36293 5 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 36293 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _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 36293 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36293 _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 . 600 . . . 36293 1 2 NMR_spectrometer_2 Varian DD2 . 800 . . . 36293 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 36293 _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 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36293 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36293 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36293 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36293 1 5 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36293 1 6 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36293 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36293 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36293 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36293 1 10 '3D 1H-15N NOESY for lipid NOE' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36293 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36293 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 36293 _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 0.000 internal indirect 0.251449530 . . . . . 36293 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36293 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36293 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 36293 _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 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36293 1 2 '3D HNCO' 1 $sample_1 isotropic 36293 1 3 '3D HNCA' 1 $sample_1 isotropic 36293 1 4 '3D HN(CO)CA' 1 $sample_1 isotropic 36293 1 5 '3D HNCACB' 1 $sample_1 isotropic 36293 1 6 '3D HNCACO' 1 $sample_1 isotropic 36293 1 7 '3D 1H-13C NOESY' 2 $sample_2 isotropic 36293 1 8 '3D 1H-15N NOESY' 2 $sample_2 isotropic 36293 1 9 '2D 1H-13C HSQC' 2 $sample_2 isotropic 36293 1 10 '3D 1H-15N NOESY for lipid NOE' 3 $sample_3 isotropic 36293 1 11 '3D HCCH-TOCSY' 2 $sample_2 isotropic 36293 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 3 3 ARG H H 1 8.475 0.000 . . . . . . A 260 ARG H . 36293 1 2 . 1 . 1 3 3 ARG HA H 1 4.294 0.000 . . . . . . A 260 ARG HA . 36293 1 3 . 1 . 1 3 3 ARG HB2 H 1 1.803 0.000 . . . . . . A 260 ARG HB2 . 36293 1 4 . 1 . 1 3 3 ARG HB3 H 1 1.712 0.000 . . . . . . A 260 ARG HB3 . 36293 1 5 . 1 . 1 3 3 ARG HG2 H 1 1.575 0.000 . . . . . . A 260 ARG HG2 . 36293 1 6 . 1 . 1 3 3 ARG HG3 H 1 1.575 0.000 . . . . . . A 260 ARG HG3 . 36293 1 7 . 1 . 1 3 3 ARG HD2 H 1 3.138 0.000 . . . . . . A 260 ARG HD2 . 36293 1 8 . 1 . 1 3 3 ARG HD3 H 1 3.138 0.000 . . . . . . A 260 ARG HD3 . 36293 1 9 . 1 . 1 3 3 ARG HE H 1 7.332 0.000 . . . . . . A 260 ARG HE . 36293 1 10 . 1 . 1 3 3 ARG C C 13 176.044 0.000 . . . . . . A 260 ARG C . 36293 1 11 . 1 . 1 3 3 ARG CA C 13 56.069 0.000 . . . . . . A 260 ARG CA . 36293 1 12 . 1 . 1 3 3 ARG CB C 13 30.940 0.000 . . . . . . A 260 ARG CB . 36293 1 13 . 1 . 1 3 3 ARG CG C 13 27.300 0.000 . . . . . . A 260 ARG CG . 36293 1 14 . 1 . 1 3 3 ARG CD C 13 43.470 0.000 . . . . . . A 260 ARG CD . 36293 1 15 . 1 . 1 3 3 ARG N N 15 121.423 0.000 . . . . . . A 260 ARG N . 36293 1 16 . 1 . 1 3 3 ARG NE N 15 85.440 0.000 . . . . . . A 260 ARG NE . 36293 1 17 . 1 . 1 4 4 LEU H H 1 8.298 0.000 . . . . . . A 261 LEU H . 36293 1 18 . 1 . 1 4 4 LEU HA H 1 4.275 0.000 . . . . . . A 261 LEU HA . 36293 1 19 . 1 . 1 4 4 LEU HB2 H 1 1.602 0.000 . . . . . . A 261 LEU HB2 . 36293 1 20 . 1 . 1 4 4 LEU HB3 H 1 1.517 0.000 . . . . . . A 261 LEU HB3 . 36293 1 21 . 1 . 1 4 4 LEU HG H 1 1.589 0.000 . . . . . . A 261 LEU HG . 36293 1 22 . 1 . 1 4 4 LEU HD11 H 1 0.856 0.000 . . . . . . A 261 LEU HD11 . 36293 1 23 . 1 . 1 4 4 LEU HD12 H 1 0.856 0.000 . . . . . . A 261 LEU HD12 . 36293 1 24 . 1 . 1 4 4 LEU HD13 H 1 0.856 0.000 . . . . . . A 261 LEU HD13 . 36293 1 25 . 1 . 1 4 4 LEU HD21 H 1 0.801 0.000 . . . . . . A 261 LEU HD21 . 36293 1 26 . 1 . 1 4 4 LEU HD22 H 1 0.801 0.000 . . . . . . A 261 LEU HD22 . 36293 1 27 . 1 . 1 4 4 LEU HD23 H 1 0.801 0.000 . . . . . . A 261 LEU HD23 . 36293 1 28 . 1 . 1 4 4 LEU C C 13 176.802 0.000 . . . . . . A 261 LEU C . 36293 1 29 . 1 . 1 4 4 LEU CA C 13 55.599 0.000 . . . . . . A 261 LEU CA . 36293 1 30 . 1 . 1 4 4 LEU CB C 13 42.440 0.000 . . . . . . A 261 LEU CB . 36293 1 31 . 1 . 1 4 4 LEU CG C 13 27.110 0.000 . . . . . . A 261 LEU CG . 36293 1 32 . 1 . 1 4 4 LEU CD1 C 13 25.340 0.000 . . . . . . A 261 LEU CD1 . 36293 1 33 . 1 . 1 4 4 LEU CD2 C 13 24.020 0.000 . . . . . . A 261 LEU CD2 . 36293 1 34 . 1 . 1 4 4 LEU N N 15 122.798 0.000 . . . . . . A 261 LEU N . 36293 1 35 . 1 . 1 5 5 ARG H H 1 8.130 0.000 . . . . . . A 262 ARG H . 36293 1 36 . 1 . 1 5 5 ARG HA H 1 4.284 0.000 . . . . . . A 262 ARG HA . 36293 1 37 . 1 . 1 5 5 ARG HB2 H 1 1.816 0.000 . . . . . . A 262 ARG HB2 . 36293 1 38 . 1 . 1 5 5 ARG HB3 H 1 1.712 0.000 . . . . . . A 262 ARG HB3 . 36293 1 39 . 1 . 1 5 5 ARG HG2 H 1 1.583 0.000 . . . . . . A 262 ARG HG2 . 36293 1 40 . 1 . 1 5 5 ARG HG3 H 1 1.530 0.000 . . . . . . A 262 ARG HG3 . 36293 1 41 . 1 . 1 5 5 ARG HD2 H 1 3.138 0.000 . . . . . . A 262 ARG HD2 . 36293 1 42 . 1 . 1 5 5 ARG HD3 H 1 3.138 0.000 . . . . . . A 262 ARG HD3 . 36293 1 43 . 1 . 1 5 5 ARG HE H 1 7.401 0.000 . . . . . . A 262 ARG HE . 36293 1 44 . 1 . 1 5 5 ARG C C 13 176.220 0.000 . . . . . . A 262 ARG C . 36293 1 45 . 1 . 1 5 5 ARG CA C 13 55.889 0.000 . . . . . . A 262 ARG CA . 36293 1 46 . 1 . 1 5 5 ARG CB C 13 30.940 0.000 . . . . . . A 262 ARG CB . 36293 1 47 . 1 . 1 5 5 ARG CG C 13 27.300 0.000 . . . . . . A 262 ARG CG . 36293 1 48 . 1 . 1 5 5 ARG CD C 13 43.470 0.000 . . . . . . A 262 ARG CD . 36293 1 49 . 1 . 1 5 5 ARG N N 15 120.777 0.000 . . . . . . A 262 ARG N . 36293 1 50 . 1 . 1 5 5 ARG NE N 15 85.440 0.000 . . . . . . A 262 ARG NE . 36293 1 51 . 1 . 1 6 6 LYS H H 1 8.336 0.000 . . . . . . A 263 LYS H . 36293 1 52 . 1 . 1 6 6 LYS HA H 1 4.176 0.000 . . . . . . A 263 LYS HA . 36293 1 53 . 1 . 1 6 6 LYS HB2 H 1 1.781 0.000 . . . . . . A 263 LYS HB2 . 36293 1 54 . 1 . 1 6 6 LYS HB3 H 1 1.717 0.000 . . . . . . A 263 LYS HB3 . 36293 1 55 . 1 . 1 6 6 LYS HG2 H 1 1.407 0.000 . . . . . . A 263 LYS HG2 . 36293 1 56 . 1 . 1 6 6 LYS HG3 H 1 1.354 0.000 . . . . . . A 263 LYS HG3 . 36293 1 57 . 1 . 1 6 6 LYS HD2 H 1 1.629 0.000 . . . . . . A 263 LYS HD2 . 36293 1 58 . 1 . 1 6 6 LYS HD3 H 1 1.629 0.000 . . . . . . A 263 LYS HD3 . 36293 1 59 . 1 . 1 6 6 LYS HE2 H 1 2.928 0.000 . . . . . . A 263 LYS HE2 . 36293 1 60 . 1 . 1 6 6 LYS HE3 H 1 2.928 0.000 . . . . . . A 263 LYS HE3 . 36293 1 61 . 1 . 1 6 6 LYS C C 13 177.248 0.000 . . . . . . A 263 LYS C . 36293 1 62 . 1 . 1 6 6 LYS CA C 13 56.779 0.000 . . . . . . A 263 LYS CA . 36293 1 63 . 1 . 1 6 6 LYS CB C 13 33.000 0.000 . . . . . . A 263 LYS CB . 36293 1 64 . 1 . 1 6 6 LYS CG C 13 24.970 0.000 . . . . . . A 263 LYS CG . 36293 1 65 . 1 . 1 6 6 LYS CD C 13 29.220 0.000 . . . . . . A 263 LYS CD . 36293 1 66 . 1 . 1 6 6 LYS CE C 13 42.160 0.000 . . . . . . A 263 LYS CE . 36293 1 67 . 1 . 1 6 6 LYS N N 15 122.393 0.000 . . . . . . A 263 LYS N . 36293 1 68 . 1 . 1 7 7 GLY H H 1 8.383 0.000 . . . . . . A 264 GLY H . 36293 1 69 . 1 . 1 7 7 GLY HA2 H 1 3.875 0.000 . . . . . . A 264 GLY HA2 . 36293 1 70 . 1 . 1 7 7 GLY HA3 H 1 3.875 0.000 . . . . . . A 264 GLY HA3 . 36293 1 71 . 1 . 1 7 7 GLY C C 13 174.190 0.000 . . . . . . A 264 GLY C . 36293 1 72 . 1 . 1 7 7 GLY CA C 13 45.690 0.000 . . . . . . A 264 GLY CA . 36293 1 73 . 1 . 1 7 7 GLY N N 15 109.667 0.000 . . . . . . A 264 GLY N . 36293 1 74 . 1 . 1 8 8 ARG H H 1 8.130 0.000 . . . . . . A 265 ARG H . 36293 1 75 . 1 . 1 8 8 ARG HA H 1 4.289 0.000 . . . . . . A 265 ARG HA . 36293 1 76 . 1 . 1 8 8 ARG HB2 H 1 1.816 0.000 . . . . . . A 265 ARG HB2 . 36293 1 77 . 1 . 1 8 8 ARG HB3 H 1 1.712 0.000 . . . . . . A 265 ARG HB3 . 36293 1 78 . 1 . 1 8 8 ARG HG2 H 1 1.575 0.000 . . . . . . A 265 ARG HG2 . 36293 1 79 . 1 . 1 8 8 ARG HG3 H 1 1.575 0.000 . . . . . . A 265 ARG HG3 . 36293 1 80 . 1 . 1 8 8 ARG HD2 H 1 3.138 0.000 . . . . . . A 265 ARG HD2 . 36293 1 81 . 1 . 1 8 8 ARG HD3 H 1 3.138 0.000 . . . . . . A 265 ARG HD3 . 36293 1 82 . 1 . 1 8 8 ARG HE H 1 7.330 0.000 . . . . . . A 265 ARG HE . 36293 1 83 . 1 . 1 8 8 ARG C C 13 176.678 0.000 . . . . . . A 265 ARG C . 36293 1 84 . 1 . 1 8 8 ARG CA C 13 56.259 0.000 . . . . . . A 265 ARG CA . 36293 1 85 . 1 . 1 8 8 ARG CB C 13 30.940 0.000 . . . . . . A 265 ARG CB . 36293 1 86 . 1 . 1 8 8 ARG CG C 13 27.300 0.000 . . . . . . A 265 ARG CG . 36293 1 87 . 1 . 1 8 8 ARG CD C 13 43.470 0.000 . . . . . . A 265 ARG CD . 36293 1 88 . 1 . 1 8 8 ARG N N 15 120.777 0.000 . . . . . . A 265 ARG N . 36293 1 89 . 1 . 1 8 8 ARG NE N 15 85.440 0.000 . . . . . . A 265 ARG NE . 36293 1 90 . 1 . 1 9 9 MET H H 1 8.404 0.000 . . . . . . A 266 MET H . 36293 1 91 . 1 . 1 9 9 MET HA H 1 4.316 0.000 . . . . . . A 266 MET HA . 36293 1 92 . 1 . 1 9 9 MET HB2 H 1 2.009 0.000 . . . . . . A 266 MET HB2 . 36293 1 93 . 1 . 1 9 9 MET HB3 H 1 2.009 0.000 . . . . . . A 266 MET HB3 . 36293 1 94 . 1 . 1 9 9 MET HG2 H 1 2.554 0.000 . . . . . . A 266 MET HG2 . 36293 1 95 . 1 . 1 9 9 MET HG3 H 1 2.472 0.000 . . . . . . A 266 MET HG3 . 36293 1 96 . 1 . 1 9 9 MET HE1 H 1 2.011 0.000 . . . . . . A 266 MET HE1 . 36293 1 97 . 1 . 1 9 9 MET HE2 H 1 2.011 0.000 . . . . . . A 266 MET HE2 . 36293 1 98 . 1 . 1 9 9 MET HE3 H 1 2.011 0.000 . . . . . . A 266 MET HE3 . 36293 1 99 . 1 . 1 9 9 MET C C 13 176.309 0.000 . . . . . . A 266 MET C . 36293 1 100 . 1 . 1 9 9 MET CA C 13 56.329 0.000 . . . . . . A 266 MET CA . 36293 1 101 . 1 . 1 9 9 MET CB C 13 32.720 0.000 . . . . . . A 266 MET CB . 36293 1 102 . 1 . 1 9 9 MET CG C 13 32.350 0.000 . . . . . . A 266 MET CG . 36293 1 103 . 1 . 1 9 9 MET CE C 13 17.131 0.000 . . . . . . A 266 MET CE . 36293 1 104 . 1 . 1 9 9 MET N N 15 120.703 0.000 . . . . . . A 266 MET N . 36293 1 105 . 1 . 1 10 10 MET H H 1 8.085 0.000 . . . . . . A 267 MET H . 36293 1 106 . 1 . 1 10 10 MET HA H 1 4.343 0.000 . . . . . . A 267 MET HA . 36293 1 107 . 1 . 1 10 10 MET HB2 H 1 2.012 0.000 . . . . . . A 267 MET HB2 . 36293 1 108 . 1 . 1 10 10 MET HB3 H 1 1.944 0.000 . . . . . . A 267 MET HB3 . 36293 1 109 . 1 . 1 10 10 MET HG2 H 1 2.507 0.000 . . . . . . A 267 MET HG2 . 36293 1 110 . 1 . 1 10 10 MET HG3 H 1 2.435 0.000 . . . . . . A 267 MET HG3 . 36293 1 111 . 1 . 1 10 10 MET HE1 H 1 2.011 0.000 . . . . . . A 267 MET HE1 . 36293 1 112 . 1 . 1 10 10 MET HE2 H 1 2.011 0.000 . . . . . . A 267 MET HE2 . 36293 1 113 . 1 . 1 10 10 MET HE3 H 1 2.011 0.000 . . . . . . A 267 MET HE3 . 36293 1 114 . 1 . 1 10 10 MET C C 13 175.751 0.000 . . . . . . A 267 MET C . 36293 1 115 . 1 . 1 10 10 MET CA C 13 55.739 0.000 . . . . . . A 267 MET CA . 36293 1 116 . 1 . 1 10 10 MET CB C 13 32.980 0.000 . . . . . . A 267 MET CB . 36293 1 117 . 1 . 1 10 10 MET CG C 13 32.140 0.000 . . . . . . A 267 MET CG . 36293 1 118 . 1 . 1 10 10 MET CE C 13 17.131 0.000 . . . . . . A 267 MET CE . 36293 1 119 . 1 . 1 10 10 MET N N 15 119.578 0.000 . . . . . . A 267 MET N . 36293 1 120 . 1 . 1 11 11 ASP H H 1 8.142 0.000 . . . . . . A 268 ASP H . 36293 1 121 . 1 . 1 11 11 ASP HA H 1 4.562 0.000 . . . . . . A 268 ASP HA . 36293 1 122 . 1 . 1 11 11 ASP HB2 H 1 2.711 0.000 . . . . . . A 268 ASP HB2 . 36293 1 123 . 1 . 1 11 11 ASP HB3 H 1 2.576 0.000 . . . . . . A 268 ASP HB3 . 36293 1 124 . 1 . 1 11 11 ASP C C 13 176.397 0.000 . . . . . . A 268 ASP C . 36293 1 125 . 1 . 1 11 11 ASP CA C 13 54.259 0.000 . . . . . . A 268 ASP CA . 36293 1 126 . 1 . 1 11 11 ASP CB C 13 40.720 0.000 . . . . . . A 268 ASP CB . 36293 1 127 . 1 . 1 11 11 ASP N N 15 121.219 0.000 . . . . . . A 268 ASP N . 36293 1 128 . 1 . 1 12 12 VAL H H 1 7.931 0.000 . . . . . . A 269 VAL H . 36293 1 129 . 1 . 1 12 12 VAL HA H 1 3.981 0.000 . . . . . . A 269 VAL HA . 36293 1 130 . 1 . 1 12 12 VAL HB H 1 2.091 0.000 . . . . . . A 269 VAL HB . 36293 1 131 . 1 . 1 12 12 VAL HG11 H 1 0.882 0.000 . . . . . . A 269 VAL HG11 . 36293 1 132 . 1 . 1 12 12 VAL HG12 H 1 0.882 0.000 . . . . . . A 269 VAL HG12 . 36293 1 133 . 1 . 1 12 12 VAL HG13 H 1 0.882 0.000 . . . . . . A 269 VAL HG13 . 36293 1 134 . 1 . 1 12 12 VAL HG21 H 1 0.900 0.000 . . . . . . A 269 VAL HG21 . 36293 1 135 . 1 . 1 12 12 VAL HG22 H 1 0.900 0.000 . . . . . . A 269 VAL HG22 . 36293 1 136 . 1 . 1 12 12 VAL HG23 H 1 0.900 0.000 . . . . . . A 269 VAL HG23 . 36293 1 137 . 1 . 1 12 12 VAL C C 13 176.485 0.000 . . . . . . A 269 VAL C . 36293 1 138 . 1 . 1 12 12 VAL CA C 13 63.199 0.000 . . . . . . A 269 VAL CA . 36293 1 139 . 1 . 1 12 12 VAL CB C 13 32.310 0.000 . . . . . . A 269 VAL CB . 36293 1 140 . 1 . 1 12 12 VAL CG1 C 13 21.351 0.000 . . . . . . A 269 VAL CG1 . 36293 1 141 . 1 . 1 12 12 VAL CG2 C 13 20.721 0.000 . . . . . . A 269 VAL CG2 . 36293 1 142 . 1 . 1 12 12 VAL N N 15 120.424 0.000 . . . . . . A 269 VAL N . 36293 1 143 . 1 . 1 13 13 LYS H H 1 8.144 0.000 . . . . . . A 270 LYS H . 36293 1 144 . 1 . 1 13 13 LYS HA H 1 4.188 0.000 . . . . . . A 270 LYS HA . 36293 1 145 . 1 . 1 13 13 LYS HB2 H 1 1.787 0.000 . . . . . . A 270 LYS HB2 . 36293 1 146 . 1 . 1 13 13 LYS HB3 H 1 1.728 0.000 . . . . . . A 270 LYS HB3 . 36293 1 147 . 1 . 1 13 13 LYS HG2 H 1 1.409 0.000 . . . . . . A 270 LYS HG2 . 36293 1 148 . 1 . 1 13 13 LYS HG3 H 1 1.341 0.000 . . . . . . A 270 LYS HG3 . 36293 1 149 . 1 . 1 13 13 LYS HD2 H 1 1.624 0.000 . . . . . . A 270 LYS HD2 . 36293 1 150 . 1 . 1 13 13 LYS HD3 H 1 1.624 0.000 . . . . . . A 270 LYS HD3 . 36293 1 151 . 1 . 1 13 13 LYS HE2 H 1 2.930 0.000 . . . . . . A 270 LYS HE2 . 36293 1 152 . 1 . 1 13 13 LYS HE3 H 1 2.930 0.000 . . . . . . A 270 LYS HE3 . 36293 1 153 . 1 . 1 13 13 LYS C C 13 176.978 0.000 . . . . . . A 270 LYS C . 36293 1 154 . 1 . 1 13 13 LYS CA C 13 56.869 0.000 . . . . . . A 270 LYS CA . 36293 1 155 . 1 . 1 13 13 LYS CB C 13 32.649 0.000 . . . . . . A 270 LYS CB . 36293 1 156 . 1 . 1 13 13 LYS CG C 13 25.070 0.000 . . . . . . A 270 LYS CG . 36293 1 157 . 1 . 1 13 13 LYS CD C 13 29.220 0.000 . . . . . . A 270 LYS CD . 36293 1 158 . 1 . 1 13 13 LYS CE C 13 42.090 0.000 . . . . . . A 270 LYS CE . 36293 1 159 . 1 . 1 13 13 LYS N N 15 123.120 0.000 . . . . . . A 270 LYS N . 36293 1 160 . 1 . 1 14 14 LYS H H 1 8.049 0.000 . . . . . . A 271 LYS H . 36293 1 161 . 1 . 1 14 14 LYS HA H 1 4.188 0.000 . . . . . . A 271 LYS HA . 36293 1 162 . 1 . 1 14 14 LYS HB2 H 1 1.816 0.000 . . . . . . A 271 LYS HB2 . 36293 1 163 . 1 . 1 14 14 LYS HB3 H 1 1.728 0.000 . . . . . . A 271 LYS HB3 . 36293 1 164 . 1 . 1 14 14 LYS HG2 H 1 1.409 0.000 . . . . . . A 271 LYS HG2 . 36293 1 165 . 1 . 1 14 14 LYS HG3 H 1 1.341 0.000 . . . . . . A 271 LYS HG3 . 36293 1 166 . 1 . 1 14 14 LYS HD2 H 1 1.626 0.000 . . . . . . A 271 LYS HD2 . 36293 1 167 . 1 . 1 14 14 LYS HD3 H 1 1.626 0.000 . . . . . . A 271 LYS HD3 . 36293 1 168 . 1 . 1 14 14 LYS HE2 H 1 2.922 0.000 . . . . . . A 271 LYS HE2 . 36293 1 169 . 1 . 1 14 14 LYS HE3 H 1 2.922 0.000 . . . . . . A 271 LYS HE3 . 36293 1 170 . 1 . 1 14 14 LYS C C 13 176.684 0.000 . . . . . . A 271 LYS C . 36293 1 171 . 1 . 1 14 14 LYS CA C 13 56.869 0.000 . . . . . . A 271 LYS CA . 36293 1 172 . 1 . 1 14 14 LYS CB C 13 32.810 0.000 . . . . . . A 271 LYS CB . 36293 1 173 . 1 . 1 14 14 LYS CG C 13 25.070 0.000 . . . . . . A 271 LYS CG . 36293 1 174 . 1 . 1 14 14 LYS CD C 13 29.030 0.000 . . . . . . A 271 LYS CD . 36293 1 175 . 1 . 1 14 14 LYS CE C 13 42.160 0.000 . . . . . . A 271 LYS CE . 36293 1 176 . 1 . 1 14 14 LYS N N 15 121.372 0.000 . . . . . . A 271 LYS N . 36293 1 177 . 1 . 1 15 15 CYS H H 1 8.125 0.000 . . . . . . A 272 CYS H . 36293 1 178 . 1 . 1 15 15 CYS HA H 1 4.412 0.000 . . . . . . A 272 CYS HA . 36293 1 179 . 1 . 1 15 15 CYS HB2 H 1 2.887 0.000 . . . . . . A 272 CYS HB2 . 36293 1 180 . 1 . 1 15 15 CYS HB3 H 1 2.887 0.000 . . . . . . A 272 CYS HB3 . 36293 1 181 . 1 . 1 15 15 CYS C C 13 174.935 0.000 . . . . . . A 272 CYS C . 36293 1 182 . 1 . 1 15 15 CYS CA C 13 58.929 0.000 . . . . . . A 272 CYS CA . 36293 1 183 . 1 . 1 15 15 CYS CB C 13 28.240 0.000 . . . . . . A 272 CYS CB . 36293 1 184 . 1 . 1 15 15 CYS N N 15 119.213 0.000 . . . . . . A 272 CYS N . 36293 1 185 . 1 . 1 16 16 GLY H H 1 8.311 0.000 . . . . . . A 273 GLY H . 36293 1 186 . 1 . 1 16 16 GLY HA2 H 1 3.931 0.000 . . . . . . A 273 GLY HA2 . 36293 1 187 . 1 . 1 16 16 GLY HA3 H 1 3.883 0.000 . . . . . . A 273 GLY HA3 . 36293 1 188 . 1 . 1 16 16 GLY C C 13 174.031 0.000 . . . . . . A 273 GLY C . 36293 1 189 . 1 . 1 16 16 GLY CA C 13 45.460 0.000 . . . . . . A 273 GLY CA . 36293 1 190 . 1 . 1 16 16 GLY N N 15 110.970 0.000 . . . . . . A 273 GLY N . 36293 1 191 . 1 . 1 17 17 ILE H H 1 7.884 0.000 . . . . . . A 274 ILE H . 36293 1 192 . 1 . 1 17 17 ILE HA H 1 4.077 0.000 . . . . . . A 274 ILE HA . 36293 1 193 . 1 . 1 17 17 ILE HB H 1 1.792 0.000 . . . . . . A 274 ILE HB . 36293 1 194 . 1 . 1 17 17 ILE HG12 H 1 1.391 0.000 . . . . . . A 274 ILE HG12 . 36293 1 195 . 1 . 1 17 17 ILE HG13 H 1 1.107 0.000 . . . . . . A 274 ILE HG13 . 36293 1 196 . 1 . 1 17 17 ILE HG21 H 1 0.833 0.000 . . . . . . A 274 ILE HG21 . 36293 1 197 . 1 . 1 17 17 ILE HG22 H 1 0.833 0.000 . . . . . . A 274 ILE HG22 . 36293 1 198 . 1 . 1 17 17 ILE HG23 H 1 0.833 0.000 . . . . . . A 274 ILE HG23 . 36293 1 199 . 1 . 1 17 17 ILE HD11 H 1 0.791 0.000 . . . . . . A 274 ILE HD11 . 36293 1 200 . 1 . 1 17 17 ILE HD12 H 1 0.791 0.000 . . . . . . A 274 ILE HD12 . 36293 1 201 . 1 . 1 17 17 ILE HD13 H 1 0.791 0.000 . . . . . . A 274 ILE HD13 . 36293 1 202 . 1 . 1 17 17 ILE C C 13 176.367 0.000 . . . . . . A 274 ILE C . 36293 1 203 . 1 . 1 17 17 ILE CA C 13 61.419 0.000 . . . . . . A 274 ILE CA . 36293 1 204 . 1 . 1 17 17 ILE CB C 13 38.570 0.000 . . . . . . A 274 ILE CB . 36293 1 205 . 1 . 1 17 17 ILE CG1 C 13 27.420 0.000 . . . . . . A 274 ILE CG1 . 36293 1 206 . 1 . 1 17 17 ILE CG2 C 13 17.631 0.000 . . . . . . A 274 ILE CG2 . 36293 1 207 . 1 . 1 17 17 ILE CD1 C 13 13.141 0.000 . . . . . . A 274 ILE CD1 . 36293 1 208 . 1 . 1 17 17 ILE N N 15 120.387 0.000 . . . . . . A 274 ILE N . 36293 1 209 . 1 . 1 18 18 GLN H H 1 8.379 0.000 . . . . . . A 275 GLN H . 36293 1 210 . 1 . 1 18 18 GLN HA H 1 4.259 0.000 . . . . . . A 275 GLN HA . 36293 1 211 . 1 . 1 18 18 GLN HB2 H 1 2.022 0.000 . . . . . . A 275 GLN HB2 . 36293 1 212 . 1 . 1 18 18 GLN HB3 H 1 1.903 0.000 . . . . . . A 275 GLN HB3 . 36293 1 213 . 1 . 1 18 18 GLN HG2 H 1 2.270 0.000 . . . . . . A 275 GLN HG2 . 36293 1 214 . 1 . 1 18 18 GLN HG3 H 1 2.270 0.000 . . . . . . A 275 GLN HG3 . 36293 1 215 . 1 . 1 18 18 GLN HE21 H 1 7.405 0.000 . . . . . . A 275 GLN HE21 . 36293 1 216 . 1 . 1 18 18 GLN HE22 H 1 6.753 0.000 . . . . . . A 275 GLN HE22 . 36293 1 217 . 1 . 1 18 18 GLN C C 13 175.622 0.000 . . . . . . A 275 GLN C . 36293 1 218 . 1 . 1 18 18 GLN CA C 13 56.159 0.000 . . . . . . A 275 GLN CA . 36293 1 219 . 1 . 1 18 18 GLN CB C 13 29.700 0.000 . . . . . . A 275 GLN CB . 36293 1 220 . 1 . 1 18 18 GLN CG C 13 34.980 0.000 . . . . . . A 275 GLN CG . 36293 1 221 . 1 . 1 18 18 GLN N N 15 124.337 0.000 . . . . . . A 275 GLN N . 36293 1 222 . 1 . 1 18 18 GLN NE2 N 15 112.939 0.005 . . . . . . A 275 GLN NE2 . 36293 1 223 . 1 . 1 19 19 ASP H H 1 8.293 0.000 . . . . . . A 276 ASP H . 36293 1 224 . 1 . 1 19 19 ASP HA H 1 4.616 0.000 . . . . . . A 276 ASP HA . 36293 1 225 . 1 . 1 19 19 ASP HB2 H 1 2.688 0.000 . . . . . . A 276 ASP HB2 . 36293 1 226 . 1 . 1 19 19 ASP HB3 H 1 2.609 0.000 . . . . . . A 276 ASP HB3 . 36293 1 227 . 1 . 1 19 19 ASP C C 13 176.755 0.000 . . . . . . A 276 ASP C . 36293 1 228 . 1 . 1 19 19 ASP CA C 13 54.099 0.000 . . . . . . A 276 ASP CA . 36293 1 229 . 1 . 1 19 19 ASP CB C 13 41.140 0.000 . . . . . . A 276 ASP CB . 36293 1 230 . 1 . 1 19 19 ASP N N 15 122.226 0.000 . . . . . . A 276 ASP N . 36293 1 231 . 1 . 1 20 20 THR H H 1 8.104 0.000 . . . . . . A 277 THR H . 36293 1 232 . 1 . 1 20 20 THR HA H 1 4.179 0.000 . . . . . . A 277 THR HA . 36293 1 233 . 1 . 1 20 20 THR HB H 1 4.222 0.000 . . . . . . A 277 THR HB . 36293 1 234 . 1 . 1 20 20 THR HG21 H 1 1.134 0.000 . . . . . . A 277 THR HG21 . 36293 1 235 . 1 . 1 20 20 THR HG22 H 1 1.134 0.000 . . . . . . A 277 THR HG22 . 36293 1 236 . 1 . 1 20 20 THR HG23 H 1 1.134 0.000 . . . . . . A 277 THR HG23 . 36293 1 237 . 1 . 1 20 20 THR C C 13 175.000 0.000 . . . . . . A 277 THR C . 36293 1 238 . 1 . 1 20 20 THR CA C 13 62.569 0.000 . . . . . . A 277 THR CA . 36293 1 239 . 1 . 1 20 20 THR CB C 13 69.339 0.000 . . . . . . A 277 THR CB . 36293 1 240 . 1 . 1 20 20 THR CG2 C 13 21.771 0.000 . . . . . . A 277 THR CG2 . 36293 1 241 . 1 . 1 20 20 THR N N 15 115.358 0.000 . . . . . . A 277 THR N . 36293 1 242 . 1 . 1 21 21 ASN H H 1 8.390 0.000 . . . . . . A 278 ASN H . 36293 1 243 . 1 . 1 21 21 ASN HA H 1 4.645 0.000 . . . . . . A 278 ASN HA . 36293 1 244 . 1 . 1 21 21 ASN HB2 H 1 2.787 0.000 . . . . . . A 278 ASN HB2 . 36293 1 245 . 1 . 1 21 21 ASN HB3 H 1 2.733 0.000 . . . . . . A 278 ASN HB3 . 36293 1 246 . 1 . 1 21 21 ASN HD21 H 1 7.603 0.000 . . . . . . A 278 ASN HD21 . 36293 1 247 . 1 . 1 21 21 ASN HD22 H 1 6.842 0.000 . . . . . . A 278 ASN HD22 . 36293 1 248 . 1 . 1 21 21 ASN C C 13 175.639 0.000 . . . . . . A 278 ASN C . 36293 1 249 . 1 . 1 21 21 ASN CA C 13 53.629 0.000 . . . . . . A 278 ASN CA . 36293 1 250 . 1 . 1 21 21 ASN CB C 13 38.810 0.000 . . . . . . A 278 ASN CB . 36293 1 251 . 1 . 1 21 21 ASN N N 15 121.223 0.000 . . . . . . A 278 ASN N . 36293 1 252 . 1 . 1 21 21 ASN ND2 N 15 113.699 0.000 . . . . . . A 278 ASN ND2 . 36293 1 253 . 1 . 1 22 22 SER H H 1 8.081 0.000 . . . . . . A 279 SER H . 36293 1 254 . 1 . 1 22 22 SER HA H 1 4.301 0.000 . . . . . . A 279 SER HA . 36293 1 255 . 1 . 1 22 22 SER HB2 H 1 3.829 0.000 . . . . . . A 279 SER HB2 . 36293 1 256 . 1 . 1 22 22 SER HB3 H 1 3.800 0.000 . . . . . . A 279 SER HB3 . 36293 1 257 . 1 . 1 22 22 SER C C 13 174.753 0.000 . . . . . . A 279 SER C . 36293 1 258 . 1 . 1 22 22 SER CA C 13 58.969 0.000 . . . . . . A 279 SER CA . 36293 1 259 . 1 . 1 22 22 SER CB C 13 63.529 0.000 . . . . . . A 279 SER CB . 36293 1 260 . 1 . 1 22 22 SER N N 15 116.654 0.000 . . . . . . A 279 SER N . 36293 1 261 . 1 . 1 23 23 LYS H H 1 8.110 0.000 . . . . . . A 280 LYS H . 36293 1 262 . 1 . 1 23 23 LYS HA H 1 4.189 0.000 . . . . . . A 280 LYS HA . 36293 1 263 . 1 . 1 23 23 LYS HB2 H 1 1.784 0.000 . . . . . . A 280 LYS HB2 . 36293 1 264 . 1 . 1 23 23 LYS HB3 H 1 1.723 0.000 . . . . . . A 280 LYS HB3 . 36293 1 265 . 1 . 1 23 23 LYS HG2 H 1 1.412 0.000 . . . . . . A 280 LYS HG2 . 36293 1 266 . 1 . 1 23 23 LYS HG3 H 1 1.351 0.000 . . . . . . A 280 LYS HG3 . 36293 1 267 . 1 . 1 23 23 LYS HD2 H 1 1.622 0.000 . . . . . . A 280 LYS HD2 . 36293 1 268 . 1 . 1 23 23 LYS HD3 H 1 1.622 0.000 . . . . . . A 280 LYS HD3 . 36293 1 269 . 1 . 1 23 23 LYS HE2 H 1 2.924 0.000 . . . . . . A 280 LYS HE2 . 36293 1 270 . 1 . 1 23 23 LYS HE3 H 1 2.924 0.000 . . . . . . A 280 LYS HE3 . 36293 1 271 . 1 . 1 23 23 LYS C C 13 176.661 0.000 . . . . . . A 280 LYS C . 36293 1 272 . 1 . 1 23 23 LYS CA C 13 57.059 0.000 . . . . . . A 280 LYS CA . 36293 1 273 . 1 . 1 23 23 LYS CB C 13 33.000 0.000 . . . . . . A 280 LYS CB . 36293 1 274 . 1 . 1 23 23 LYS CG C 13 25.440 0.000 . . . . . . A 280 LYS CG . 36293 1 275 . 1 . 1 23 23 LYS CD C 13 28.940 0.000 . . . . . . A 280 LYS CD . 36293 1 276 . 1 . 1 23 23 LYS CE C 13 41.880 0.000 . . . . . . A 280 LYS CE . 36293 1 277 . 1 . 1 23 23 LYS N N 15 123.366 0.000 . . . . . . A 280 LYS N . 36293 1 278 . 1 . 1 24 24 LYS H H 1 8.100 0.000 . . . . . . A 281 LYS H . 36293 1 279 . 1 . 1 24 24 LYS HA H 1 4.231 0.000 . . . . . . A 281 LYS HA . 36293 1 280 . 1 . 1 24 24 LYS HB2 H 1 1.690 0.000 . . . . . . A 281 LYS HB2 . 36293 1 281 . 1 . 1 24 24 LYS HB3 H 1 1.816 0.000 . . . . . . A 281 LYS HB3 . 36293 1 282 . 1 . 1 24 24 LYS HG2 H 1 1.411 0.000 . . . . . . A 281 LYS HG2 . 36293 1 283 . 1 . 1 24 24 LYS HG3 H 1 1.345 0.000 . . . . . . A 281 LYS HG3 . 36293 1 284 . 1 . 1 24 24 LYS HD2 H 1 1.613 0.000 . . . . . . A 281 LYS HD2 . 36293 1 285 . 1 . 1 24 24 LYS HD3 H 1 1.613 0.000 . . . . . . A 281 LYS HD3 . 36293 1 286 . 1 . 1 24 24 LYS HE2 H 1 2.925 0.000 . . . . . . A 281 LYS HE2 . 36293 1 287 . 1 . 1 24 24 LYS HE3 H 1 2.925 0.000 . . . . . . A 281 LYS HE3 . 36293 1 288 . 1 . 1 24 24 LYS C C 13 176.749 0.000 . . . . . . A 281 LYS C . 36293 1 289 . 1 . 1 24 24 LYS CA C 13 56.499 0.000 . . . . . . A 281 LYS CA . 36293 1 290 . 1 . 1 24 24 LYS CB C 13 33.000 0.000 . . . . . . A 281 LYS CB . 36293 1 291 . 1 . 1 24 24 LYS CG C 13 25.440 0.000 . . . . . . A 281 LYS CG . 36293 1 292 . 1 . 1 24 24 LYS CD C 13 28.940 0.000 . . . . . . A 281 LYS CD . 36293 1 293 . 1 . 1 24 24 LYS CE C 13 41.880 0.000 . . . . . . A 281 LYS CE . 36293 1 294 . 1 . 1 24 24 LYS N N 15 122.402 0.000 . . . . . . A 281 LYS N . 36293 1 295 . 1 . 1 25 25 GLN H H 1 8.298 0.000 . . . . . . A 282 GLN H . 36293 1 296 . 1 . 1 25 25 GLN HA H 1 4.281 0.000 . . . . . . A 282 GLN HA . 36293 1 297 . 1 . 1 25 25 GLN HB2 H 1 2.038 0.000 . . . . . . A 282 GLN HB2 . 36293 1 298 . 1 . 1 25 25 GLN HB3 H 1 1.921 0.000 . . . . . . A 282 GLN HB3 . 36293 1 299 . 1 . 1 25 25 GLN HG2 H 1 2.299 0.000 . . . . . . A 282 GLN HG2 . 36293 1 300 . 1 . 1 25 25 GLN HG3 H 1 2.299 0.000 . . . . . . A 282 GLN HG3 . 36293 1 301 . 1 . 1 25 25 GLN HE21 H 1 7.458 0.000 . . . . . . A 282 GLN HE21 . 36293 1 302 . 1 . 1 25 25 GLN HE22 H 1 6.755 0.000 . . . . . . A 282 GLN HE22 . 36293 1 303 . 1 . 1 25 25 GLN C C 13 176.109 0.000 . . . . . . A 282 GLN C . 36293 1 304 . 1 . 1 25 25 GLN CA C 13 55.869 0.000 . . . . . . A 282 GLN CA . 36293 1 305 . 1 . 1 25 25 GLN CB C 13 29.630 0.000 . . . . . . A 282 GLN CB . 36293 1 306 . 1 . 1 25 25 GLN CG C 13 33.860 0.000 . . . . . . A 282 GLN CG . 36293 1 307 . 1 . 1 25 25 GLN N N 15 122.582 0.000 . . . . . . A 282 GLN N . 36293 1 308 . 1 . 1 25 25 GLN NE2 N 15 112.964 0.000 . . . . . . A 282 GLN NE2 . 36293 1 309 . 1 . 1 26 26 SER H H 1 8.259 0.000 . . . . . . A 283 SER H . 36293 1 310 . 1 . 1 26 26 SER HA H 1 4.365 0.000 . . . . . . A 283 SER HA . 36293 1 311 . 1 . 1 26 26 SER HB2 H 1 3.819 0.000 . . . . . . A 283 SER HB2 . 36293 1 312 . 1 . 1 26 26 SER HB3 H 1 3.767 0.000 . . . . . . A 283 SER HB3 . 36293 1 313 . 1 . 1 26 26 SER C C 13 174.278 0.000 . . . . . . A 283 SER C . 36293 1 314 . 1 . 1 26 26 SER CA C 13 58.389 0.000 . . . . . . A 283 SER CA . 36293 1 315 . 1 . 1 26 26 SER CB C 13 63.829 0.000 . . . . . . A 283 SER CB . 36293 1 316 . 1 . 1 26 26 SER N N 15 117.486 0.000 . . . . . . A 283 SER N . 36293 1 317 . 1 . 1 27 27 ASP H H 1 8.306 0.000 . . . . . . A 284 ASP H . 36293 1 318 . 1 . 1 27 27 ASP HA H 1 4.613 0.000 . . . . . . A 284 ASP HA . 36293 1 319 . 1 . 1 27 27 ASP HB2 H 1 2.682 0.000 . . . . . . A 284 ASP HB2 . 36293 1 320 . 1 . 1 27 27 ASP HB3 H 1 2.555 0.000 . . . . . . A 284 ASP HB3 . 36293 1 321 . 1 . 1 27 27 ASP C C 13 176.373 0.000 . . . . . . A 284 ASP C . 36293 1 322 . 1 . 1 27 27 ASP CA C 13 54.209 0.000 . . . . . . A 284 ASP CA . 36293 1 323 . 1 . 1 27 27 ASP CB C 13 40.770 0.000 . . . . . . A 284 ASP CB . 36293 1 324 . 1 . 1 27 27 ASP N N 15 123.133 0.000 . . . . . . A 284 ASP N . 36293 1 325 . 1 . 1 28 28 THR H H 1 7.974 0.000 . . . . . . A 285 THR H . 36293 1 326 . 1 . 1 28 28 THR HA H 1 4.185 0.000 . . . . . . A 285 THR HA . 36293 1 327 . 1 . 1 28 28 THR HB H 1 4.106 0.000 . . . . . . A 285 THR HB . 36293 1 328 . 1 . 1 28 28 THR HG21 H 1 1.088 0.000 . . . . . . A 285 THR HG21 . 36293 1 329 . 1 . 1 28 28 THR HG22 H 1 1.088 0.000 . . . . . . A 285 THR HG22 . 36293 1 330 . 1 . 1 28 28 THR HG23 H 1 1.088 0.000 . . . . . . A 285 THR HG23 . 36293 1 331 . 1 . 1 28 28 THR C C 13 174.495 0.000 . . . . . . A 285 THR C . 36293 1 332 . 1 . 1 28 28 THR CA C 13 62.099 0.000 . . . . . . A 285 THR CA . 36293 1 333 . 1 . 1 28 28 THR CB C 13 69.689 0.000 . . . . . . A 285 THR CB . 36293 1 334 . 1 . 1 28 28 THR CG2 C 13 21.681 0.000 . . . . . . A 285 THR CG2 . 36293 1 335 . 1 . 1 28 28 THR N N 15 114.897 0.000 . . . . . . A 285 THR N . 36293 1 336 . 1 . 1 29 29 HIS H H 1 8.436 0.000 . . . . . . A 286 HIS H . 36293 1 337 . 1 . 1 29 29 HIS HA H 1 4.614 0.000 . . . . . . A 286 HIS HA . 36293 1 338 . 1 . 1 29 29 HIS HB2 H 1 3.218 0.000 . . . . . . A 286 HIS HB2 . 36293 1 339 . 1 . 1 29 29 HIS HB3 H 1 3.122 0.000 . . . . . . A 286 HIS HB3 . 36293 1 340 . 1 . 1 29 29 HIS C C 13 174.160 0.000 . . . . . . A 286 HIS C . 36293 1 341 . 1 . 1 29 29 HIS CA C 13 55.379 0.000 . . . . . . A 286 HIS CA . 36293 1 342 . 1 . 1 29 29 HIS CB C 13 28.700 0.000 . . . . . . A 286 HIS CB . 36293 1 343 . 1 . 1 29 29 HIS N N 15 121.655 0.000 . . . . . . A 286 HIS N . 36293 1 344 . 1 . 1 30 30 LEU H H 1 8.181 0.000 . . . . . . A 287 LEU H . 36293 1 345 . 1 . 1 30 30 LEU HA H 1 4.259 0.000 . . . . . . A 287 LEU HA . 36293 1 346 . 1 . 1 30 30 LEU HB2 H 1 1.543 0.000 . . . . . . A 287 LEU HB2 . 36293 1 347 . 1 . 1 30 30 LEU HB3 H 1 1.484 0.000 . . . . . . A 287 LEU HB3 . 36293 1 348 . 1 . 1 30 30 LEU HG H 1 1.469 0.000 . . . . . . A 287 LEU HG . 36293 1 349 . 1 . 1 30 30 LEU HD11 H 1 0.840 0.000 . . . . . . A 287 LEU HD11 . 36293 1 350 . 1 . 1 30 30 LEU HD12 H 1 0.840 0.000 . . . . . . A 287 LEU HD12 . 36293 1 351 . 1 . 1 30 30 LEU HD13 H 1 0.840 0.000 . . . . . . A 287 LEU HD13 . 36293 1 352 . 1 . 1 30 30 LEU HD21 H 1 0.775 0.000 . . . . . . A 287 LEU HD21 . 36293 1 353 . 1 . 1 30 30 LEU HD22 H 1 0.775 0.000 . . . . . . A 287 LEU HD22 . 36293 1 354 . 1 . 1 30 30 LEU HD23 H 1 0.775 0.000 . . . . . . A 287 LEU HD23 . 36293 1 355 . 1 . 1 30 30 LEU C C 13 177.124 0.000 . . . . . . A 287 LEU C . 36293 1 356 . 1 . 1 30 30 LEU CA C 13 55.239 0.000 . . . . . . A 287 LEU CA . 36293 1 357 . 1 . 1 30 30 LEU CB C 13 42.420 0.000 . . . . . . A 287 LEU CB . 36293 1 358 . 1 . 1 30 30 LEU CG C 13 26.960 0.000 . . . . . . A 287 LEU CG . 36293 1 359 . 1 . 1 30 30 LEU CD1 C 13 24.850 0.000 . . . . . . A 287 LEU CD1 . 36293 1 360 . 1 . 1 30 30 LEU CD2 C 13 23.760 0.000 . . . . . . A 287 LEU CD2 . 36293 1 361 . 1 . 1 30 30 LEU N N 15 124.177 0.000 . . . . . . A 287 LEU N . 36293 1 362 . 1 . 1 31 31 GLU H H 1 8.353 0.000 . . . . . . A 288 GLU H . 36293 1 363 . 1 . 1 31 31 GLU HA H 1 4.247 0.000 . . . . . . A 288 GLU HA . 36293 1 364 . 1 . 1 31 31 GLU HB2 H 1 2.004 0.000 . . . . . . A 288 GLU HB2 . 36293 1 365 . 1 . 1 31 31 GLU HB3 H 1 1.867 0.000 . . . . . . A 288 GLU HB3 . 36293 1 366 . 1 . 1 31 31 GLU HG2 H 1 2.220 0.000 . . . . . . A 288 GLU HG2 . 36293 1 367 . 1 . 1 31 31 GLU HG3 H 1 2.220 0.000 . . . . . . A 288 GLU HG3 . 36293 1 368 . 1 . 1 31 31 GLU C C 13 176.156 0.000 . . . . . . A 288 GLU C . 36293 1 369 . 1 . 1 31 31 GLU CA C 13 56.609 0.000 . . . . . . A 288 GLU CA . 36293 1 370 . 1 . 1 31 31 GLU CB C 13 30.050 0.000 . . . . . . A 288 GLU CB . 36293 1 371 . 1 . 1 31 31 GLU CG C 13 35.710 0.000 . . . . . . A 288 GLU CG . 36293 1 372 . 1 . 1 31 31 GLU N N 15 122.165 0.000 . . . . . . A 288 GLU N . 36293 1 373 . 1 . 1 32 32 GLU H H 1 8.294 0.000 . . . . . . A 289 GLU H . 36293 1 374 . 1 . 1 32 32 GLU HA H 1 4.326 0.000 . . . . . . A 289 GLU HA . 36293 1 375 . 1 . 1 32 32 GLU HB2 H 1 2.041 0.000 . . . . . . A 289 GLU HB2 . 36293 1 376 . 1 . 1 32 32 GLU HB3 H 1 1.880 0.000 . . . . . . A 289 GLU HB3 . 36293 1 377 . 1 . 1 32 32 GLU HG2 H 1 2.250 0.000 . . . . . . A 289 GLU HG2 . 36293 1 378 . 1 . 1 32 32 GLU HG3 H 1 2.250 0.000 . . . . . . A 289 GLU HG3 . 36293 1 379 . 1 . 1 32 32 GLU C C 13 175.774 0.000 . . . . . . A 289 GLU C . 36293 1 380 . 1 . 1 32 32 GLU CA C 13 56.709 0.000 . . . . . . A 289 GLU CA . 36293 1 381 . 1 . 1 32 32 GLU CB C 13 30.050 0.000 . . . . . . A 289 GLU CB . 36293 1 382 . 1 . 1 32 32 GLU CG C 13 36.320 0.000 . . . . . . A 289 GLU CG . 36293 1 383 . 1 . 1 32 32 GLU N N 15 122.899 0.000 . . . . . . A 289 GLU N . 36293 1 384 . 1 . 1 33 33 THR H H 1 7.731 0.000 . . . . . . A 290 THR H . 36293 1 385 . 1 . 1 33 33 THR HA H 1 4.090 0.000 . . . . . . A 290 THR HA . 36293 1 386 . 1 . 1 33 33 THR HB H 1 4.156 0.000 . . . . . . A 290 THR HB . 36293 1 387 . 1 . 1 33 33 THR HG21 H 1 1.089 0.000 . . . . . . A 290 THR HG21 . 36293 1 388 . 1 . 1 33 33 THR HG22 H 1 1.089 0.000 . . . . . . A 290 THR HG22 . 36293 1 389 . 1 . 1 33 33 THR HG23 H 1 1.089 0.000 . . . . . . A 290 THR HG23 . 36293 1 390 . 1 . 1 33 33 THR C C 13 179.132 0.000 . . . . . . A 290 THR C . 36293 1 391 . 1 . 1 33 33 THR CA C 13 63.149 0.000 . . . . . . A 290 THR CA . 36293 1 392 . 1 . 1 33 33 THR CB C 13 70.869 0.000 . . . . . . A 290 THR CB . 36293 1 393 . 1 . 1 33 33 THR CG2 C 13 22.131 0.000 . . . . . . A 290 THR CG2 . 36293 1 394 . 1 . 1 33 33 THR N N 15 120.642 0.000 . . . . . . A 290 THR N . 36293 1 stop_ save_