data_25920 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25920 _Entry.Title ; Structure of the Integrin alphaIIb-beta3(A711P) Transmembrane Complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-12-14 _Entry.Accession_date 2015-12-14 _Entry.Last_release_date 2016-07-28 _Entry.Original_release_date 2016-07-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Thomas Schmidt . . . . 25920 2 Alan Situ . J. . . 25920 3 Tobias Ulmer . S. . . 25920 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25920 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cell adhesion' . 25920 'helix kink' . 25920 'integrin receptor' . 25920 proline . 25920 'transmembrane complex' . 25920 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25920 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 25920 '15N chemical shifts' 76 25920 '1H chemical shifts' 134 25920 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-07-28 . original BMRB . 25920 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K9J 'wild-type structure' 25920 PDB 2N9Y 'BMRB Entry Tracking System' 25920 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25920 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27436065 _Citation.Full_citation . _Citation.Title ; Structural and thermodynamic basis of proline-induced transmembrane complex stabilization ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 29809 _Citation.Page_last 29809 _Citation.Year 2016 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Thomas Schmidt . . . . 25920 1 2 Alan Situ . J. . . 25920 1 3 Tobias Ulmer . S. . . 25920 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25920 _Assembly.ID 1 _Assembly.Name 'Integrin alphaIIb-beta3(A711P) Transmembrane Complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . yes native no no . . . 25920 1 2 entity_2 2 $entity_2 B . yes native no no . . . 25920 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 2 . 2 CYS 6 6 SG . . . . . . . . . . 25920 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25920 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GALEERCIPIWWVLVGVLGG LLLLTILVLAMWKVGFFKRN RP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment alphaIIb _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4783.942 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 957 GLY . 25920 1 2 958 ALA . 25920 1 3 959 LEU . 25920 1 4 960 GLU . 25920 1 5 961 GLU . 25920 1 6 962 ARG . 25920 1 7 963 CYS . 25920 1 8 964 ILE . 25920 1 9 965 PRO . 25920 1 10 966 ILE . 25920 1 11 967 TRP . 25920 1 12 968 TRP . 25920 1 13 969 VAL . 25920 1 14 970 LEU . 25920 1 15 971 VAL . 25920 1 16 972 GLY . 25920 1 17 973 VAL . 25920 1 18 974 LEU . 25920 1 19 975 GLY . 25920 1 20 976 GLY . 25920 1 21 977 LEU . 25920 1 22 978 LEU . 25920 1 23 979 LEU . 25920 1 24 980 LEU . 25920 1 25 981 THR . 25920 1 26 982 ILE . 25920 1 27 983 LEU . 25920 1 28 984 VAL . 25920 1 29 985 LEU . 25920 1 30 986 ALA . 25920 1 31 987 MET . 25920 1 32 988 TRP . 25920 1 33 989 LYS . 25920 1 34 990 VAL . 25920 1 35 991 GLY . 25920 1 36 992 PHE . 25920 1 37 993 PHE . 25920 1 38 994 LYS . 25920 1 39 995 ARG . 25920 1 40 996 ASN . 25920 1 41 997 ARG . 25920 1 42 998 PRO . 25920 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 25920 1 . ALA 2 2 25920 1 . LEU 3 3 25920 1 . GLU 4 4 25920 1 . GLU 5 5 25920 1 . ARG 6 6 25920 1 . CYS 7 7 25920 1 . ILE 8 8 25920 1 . PRO 9 9 25920 1 . ILE 10 10 25920 1 . TRP 11 11 25920 1 . TRP 12 12 25920 1 . VAL 13 13 25920 1 . LEU 14 14 25920 1 . VAL 15 15 25920 1 . GLY 16 16 25920 1 . VAL 17 17 25920 1 . LEU 18 18 25920 1 . GLY 19 19 25920 1 . GLY 20 20 25920 1 . LEU 21 21 25920 1 . LEU 22 22 25920 1 . LEU 23 23 25920 1 . LEU 24 24 25920 1 . THR 25 25 25920 1 . ILE 26 26 25920 1 . LEU 27 27 25920 1 . VAL 28 28 25920 1 . LEU 29 29 25920 1 . ALA 30 30 25920 1 . MET 31 31 25920 1 . TRP 32 32 25920 1 . LYS 33 33 25920 1 . VAL 34 34 25920 1 . GLY 35 35 25920 1 . PHE 36 36 25920 1 . PHE 37 37 25920 1 . LYS 38 38 25920 1 . ARG 39 39 25920 1 . ASN 40 40 25920 1 . ARG 41 41 25920 1 . PRO 42 42 25920 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 25920 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GESPKCPDILVVLLSVMGAI LLIGLAPLLIWKLLITIHDR KEF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment beta3(A711P) _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4744.895 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 685 GLY . 25920 2 2 686 GLU . 25920 2 3 687 SER . 25920 2 4 688 PRO . 25920 2 5 689 LYS . 25920 2 6 690 CYS . 25920 2 7 691 PRO . 25920 2 8 692 ASP . 25920 2 9 693 ILE . 25920 2 10 694 LEU . 25920 2 11 695 VAL . 25920 2 12 696 VAL . 25920 2 13 697 LEU . 25920 2 14 698 LEU . 25920 2 15 699 SER . 25920 2 16 700 VAL . 25920 2 17 701 MET . 25920 2 18 702 GLY . 25920 2 19 703 ALA . 25920 2 20 704 ILE . 25920 2 21 705 LEU . 25920 2 22 706 LEU . 25920 2 23 707 ILE . 25920 2 24 708 GLY . 25920 2 25 709 LEU . 25920 2 26 710 ALA . 25920 2 27 711 PRO . 25920 2 28 712 LEU . 25920 2 29 713 LEU . 25920 2 30 714 ILE . 25920 2 31 715 TRP . 25920 2 32 716 LYS . 25920 2 33 717 LEU . 25920 2 34 718 LEU . 25920 2 35 719 ILE . 25920 2 36 720 THR . 25920 2 37 721 ILE . 25920 2 38 722 HIS . 25920 2 39 723 ASP . 25920 2 40 724 ARG . 25920 2 41 725 LYS . 25920 2 42 726 GLU . 25920 2 43 727 PHE . 25920 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 25920 2 . GLU 2 2 25920 2 . SER 3 3 25920 2 . PRO 4 4 25920 2 . LYS 5 5 25920 2 . CYS 6 6 25920 2 . PRO 7 7 25920 2 . ASP 8 8 25920 2 . ILE 9 9 25920 2 . LEU 10 10 25920 2 . VAL 11 11 25920 2 . VAL 12 12 25920 2 . LEU 13 13 25920 2 . LEU 14 14 25920 2 . SER 15 15 25920 2 . VAL 16 16 25920 2 . MET 17 17 25920 2 . GLY 18 18 25920 2 . ALA 19 19 25920 2 . ILE 20 20 25920 2 . LEU 21 21 25920 2 . LEU 22 22 25920 2 . ILE 23 23 25920 2 . GLY 24 24 25920 2 . LEU 25 25 25920 2 . ALA 26 26 25920 2 . PRO 27 27 25920 2 . LEU 28 28 25920 2 . LEU 29 29 25920 2 . ILE 30 30 25920 2 . TRP 31 31 25920 2 . LYS 32 32 25920 2 . LEU 33 33 25920 2 . LEU 34 34 25920 2 . ILE 35 35 25920 2 . THR 36 36 25920 2 . ILE 37 37 25920 2 . HIS 38 38 25920 2 . ASP 39 39 25920 2 . ARG 40 40 25920 2 . LYS 41 41 25920 2 . GLU 42 42 25920 2 . PHE 43 43 25920 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25920 _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 . . . . . . . . . . . . . 25920 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25920 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 25920 _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' . . . Escherichia coli . . . . . . pET44-GB3-aIIb . . . 25920 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET44-GB3-b3(A711P) . . . 25920 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25920 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 entity_1 '[U-15N; U-2H]' . . 1 $entity_1 . . 0.8 . . mM . . . . 25920 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 0.8 . . mM . . . . 25920 1 3 DHPC 'natural abundance' . . . . . . 350 . . mM . . . . 25920 1 4 DMPC 'natural abundance' . . . . . . 105 . . mM . . . . 25920 1 5 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 25 . . mM . . . . 25920 1 6 NaN3 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 25920 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25920 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 entity_1 'natural abundance' . . 1 $entity_1 . . 0.8 . . mM . . . . 25920 2 2 entity_2 '[U-15N; U-2H]' . . 2 $entity_2 . . 0.8 . . mM . . . . 25920 2 3 DHPC 'natural abundance' . . . . . . 350 . . mM . . . . 25920 2 4 DMPC 'natural abundance' . . . . . . 105 . . mM . . . . 25920 2 5 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 25 . . mM . . . . 25920 2 6 NaN3 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 25920 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25920 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 entity_1 '[U-99% 13C; U-99% 15N; 80% 2H]' . . 1 $entity_1 . . 0.8 . . mM . . . . 25920 3 2 entity_2 '[U-99% 13C; U-99% 15N; 80% 2H]' . . 2 $entity_2 . . 0.8 . . mM . . . . 25920 3 3 DHPC 'natural abundance' . . . . . . 350 . . mM . . . . 25920 3 4 DMPC 'natural abundance' . . . . . . 105 . . mM . . . . 25920 3 5 NaH2PO4/Na2HPO4 'natural abundance' . . . . . . 25 . . mM . . . . 25920 3 6 NaN3 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 25920 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 25920 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; 350 mM 1,2-dihexanoyl-sn-glycero-3-phospho choline (DHPC), 105 mM 1,2-dimyristoyl-sn-glycero-3-phospho choline (DMPC), 6% D2O, 0.02% w/v NaN3, 25 mM NaH2PO4/Na2HPO4, pH 7.4. ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 25920 1 pH 7.4 . pH 25920 1 pressure 1 . atm 25920 1 temperature 313 . K 25920 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25920 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25920 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25920 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25920 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 25920 _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 1 700 Bruker Avance . 700 . . . 25920 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 25920 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25920 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25920 1 3 '3D HNCA' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25920 1 4 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25920 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25920 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25920 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25920 _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 water protons . . . . ppm 4.629 internal indirect 0.25144954 . . . . . 25920 1 H 1 water protons . . . . ppm 4.629 internal direct 1 . . . . . 25920 1 N 15 water protons . . . . ppm 4.629 internal indirect 0.101329 . . . . . 25920 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25920 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 4 '3D HNCACB' . . . 25920 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 4 4 PRO C C 13 176.506 0.3 . 1 . . . B 688 PRO C . 25920 1 2 . 2 2 4 4 PRO CA C 13 62.730 0.3 . 1 . . . B 688 PRO CA . 25920 1 3 . 2 2 4 4 PRO CB C 13 31.018 0.3 . 1 . . . B 688 PRO CB . 25920 1 4 . 2 2 5 5 LYS H H 1 8.314 0.020 . 1 . . . B 689 LYS H . 25920 1 5 . 2 2 5 5 LYS C C 13 176.390 0.3 . 1 . . . B 689 LYS C . 25920 1 6 . 2 2 5 5 LYS CA C 13 55.532 0.3 . 1 . . . B 689 LYS CA . 25920 1 7 . 2 2 5 5 LYS CB C 13 31.807 0.3 . 1 . . . B 689 LYS CB . 25920 1 8 . 2 2 5 5 LYS N N 15 121.996 0.3 . 1 . . . B 689 LYS N . 25920 1 9 . 2 2 6 6 CYS H H 1 8.292 0.020 . 1 . . . B 690 CYS H . 25920 1 10 . 2 2 6 6 CYS CA C 13 51.985 0.3 . 1 . . . B 690 CYS CA . 25920 1 11 . 2 2 6 6 CYS CB C 13 37.745 0.3 . 1 . . . B 690 CYS CB . 25920 1 12 . 2 2 6 6 CYS N N 15 121.169 0.3 . 1 . . . B 690 CYS N . 25920 1 13 . 2 2 7 7 PRO C C 13 175.146 0.3 . 1 . . . B 691 PRO C . 25920 1 14 . 2 2 7 7 PRO CA C 13 61.839 0.3 . 1 . . . B 691 PRO CA . 25920 1 15 . 2 2 7 7 PRO CB C 13 31.018 0.3 . 1 . . . B 691 PRO CB . 25920 1 16 . 2 2 8 8 ASP H H 1 8.335 0.020 . 1 . . . B 692 ASP H . 25920 1 17 . 2 2 8 8 ASP CA C 13 53.824 0.3 . 1 . . . B 692 ASP CA . 25920 1 18 . 2 2 8 8 ASP CB C 13 42.265 0.3 . 1 . . . B 692 ASP CB . 25920 1 19 . 2 2 8 8 ASP N N 15 121.007 0.3 . 1 . . . B 692 ASP N . 25920 1 20 . 2 2 9 9 ILE H H 1 8.175 0.020 . 1 . . . B 693 ILE H . 25920 1 21 . 2 2 9 9 ILE HG12 H 1 0.415 0.020 . 2 . . . B 693 ILE HG12 . 25920 1 22 . 2 2 9 9 ILE HG13 H 1 0.971 0.020 . 2 . . . B 693 ILE HG13 . 25920 1 23 . 2 2 9 9 ILE HD11 H 1 0.263 0.020 . 1 . . . B 693 ILE HD11 . 25920 1 24 . 2 2 9 9 ILE HD12 H 1 0.263 0.020 . 1 . . . B 693 ILE HD12 . 25920 1 25 . 2 2 9 9 ILE HD13 H 1 0.263 0.020 . 1 . . . B 693 ILE HD13 . 25920 1 26 . 2 2 9 9 ILE C C 13 176.506 0.3 . 1 . . . B 693 ILE C . 25920 1 27 . 2 2 9 9 ILE CA C 13 63.763 0.3 . 1 . . . B 693 ILE CA . 25920 1 28 . 2 2 9 9 ILE CB C 13 36.222 0.3 . 1 . . . B 693 ILE CB . 25920 1 29 . 2 2 9 9 ILE N N 15 123.096 0.3 . 1 . . . B 693 ILE N . 25920 1 30 . 2 2 10 10 LEU H H 1 8.261 0.020 . 1 . . . B 694 LEU H . 25920 1 31 . 2 2 10 10 LEU C C 13 178.738 0.3 . 1 . . . B 694 LEU C . 25920 1 32 . 2 2 10 10 LEU CA C 13 57.879 0.3 . 1 . . . B 694 LEU CA . 25920 1 33 . 2 2 10 10 LEU CB C 13 40.268 0.3 . 1 . . . B 694 LEU CB . 25920 1 34 . 2 2 10 10 LEU N N 15 121.520 0.3 . 1 . . . B 694 LEU N . 25920 1 35 . 2 2 11 11 VAL H H 1 7.333 0.020 . 1 . . . B 695 VAL H . 25920 1 36 . 2 2 11 11 VAL C C 13 179.238 0.3 . 1 . . . B 695 VAL C . 25920 1 37 . 2 2 11 11 VAL CA C 13 65.997 0.3 . 1 . . . B 695 VAL CA . 25920 1 38 . 2 2 11 11 VAL CB C 13 30.335 0.3 . 1 . . . B 695 VAL CB . 25920 1 39 . 2 2 11 11 VAL N N 15 117.557 0.3 . 1 . . . B 695 VAL N . 25920 1 40 . 2 2 12 12 VAL H H 1 7.798 0.020 . 1 . . . B 696 VAL H . 25920 1 41 . 2 2 12 12 VAL C C 13 177.074 0.3 . 1 . . . B 696 VAL C . 25920 1 42 . 2 2 12 12 VAL CA C 13 66.931 0.3 . 1 . . . B 696 VAL CA . 25920 1 43 . 2 2 12 12 VAL CB C 13 30.410 0.3 . 1 . . . B 696 VAL CB . 25920 1 44 . 2 2 12 12 VAL N N 15 121.660 0.3 . 1 . . . B 696 VAL N . 25920 1 45 . 2 2 13 13 LEU H H 1 8.548 0.020 . 1 . . . B 697 LEU H . 25920 1 46 . 2 2 13 13 LEU HD11 H 1 0.917 0.020 . 1 . . . B 697 LEU HD11 . 25920 1 47 . 2 2 13 13 LEU HD12 H 1 0.917 0.020 . 1 . . . B 697 LEU HD12 . 25920 1 48 . 2 2 13 13 LEU HD13 H 1 0.917 0.020 . 1 . . . B 697 LEU HD13 . 25920 1 49 . 2 2 13 13 LEU C C 13 179.066 0.3 . 1 . . . B 697 LEU C . 25920 1 50 . 2 2 13 13 LEU CA C 13 58.507 0.3 . 1 . . . B 697 LEU CA . 25920 1 51 . 2 2 13 13 LEU CB C 13 41.122 0.3 . 1 . . . B 697 LEU CB . 25920 1 52 . 2 2 13 13 LEU N N 15 118.438 0.3 . 1 . . . B 697 LEU N . 25920 1 53 . 2 2 14 14 LEU H H 1 8.365 0.020 . 1 . . . B 698 LEU H . 25920 1 54 . 2 2 14 14 LEU C C 13 179.020 0.3 . 1 . . . B 698 LEU C . 25920 1 55 . 2 2 14 14 LEU CA C 13 57.671 0.3 . 1 . . . B 698 LEU CA . 25920 1 56 . 2 2 14 14 LEU CB C 13 40.704 0.3 . 1 . . . B 698 LEU CB . 25920 1 57 . 2 2 14 14 LEU N N 15 116.208 0.3 . 1 . . . B 698 LEU N . 25920 1 58 . 2 2 15 15 SER H H 1 7.938 0.020 . 1 . . . B 699 SER H . 25920 1 59 . 2 2 15 15 SER HG H 1 4.132 0.020 . 1 . . . B 699 SER HG . 25920 1 60 . 2 2 15 15 SER C C 13 175.402 0.3 . 1 . . . B 699 SER C . 25920 1 61 . 2 2 15 15 SER CA C 13 63.067 0.3 . 1 . . . B 699 SER CA . 25920 1 62 . 2 2 15 15 SER CB C 13 62.143 0.3 . 1 . . . B 699 SER CB . 25920 1 63 . 2 2 15 15 SER N N 15 115.394 0.3 . 1 . . . B 699 SER N . 25920 1 64 . 2 2 16 16 VAL H H 1 8.102 0.020 . 1 . . . B 700 VAL H . 25920 1 65 . 2 2 16 16 VAL HA H 1 3.830 0.020 . 1 . . . B 700 VAL HA . 25920 1 66 . 2 2 16 16 VAL HG11 H 1 1.069 0.020 . 1 . . . B 700 VAL HG11 . 25920 1 67 . 2 2 16 16 VAL HG12 H 1 1.069 0.020 . 1 . . . B 700 VAL HG12 . 25920 1 68 . 2 2 16 16 VAL HG13 H 1 1.069 0.020 . 1 . . . B 700 VAL HG13 . 25920 1 69 . 2 2 16 16 VAL HG21 H 1 0.917 0.020 . 1 . . . B 700 VAL HG21 . 25920 1 70 . 2 2 16 16 VAL HG22 H 1 0.917 0.020 . 1 . . . B 700 VAL HG22 . 25920 1 71 . 2 2 16 16 VAL HG23 H 1 0.917 0.020 . 1 . . . B 700 VAL HG23 . 25920 1 72 . 2 2 16 16 VAL C C 13 177.250 0.3 . 1 . . . B 700 VAL C . 25920 1 73 . 2 2 16 16 VAL CA C 13 66.528 0.3 . 1 . . . B 700 VAL CA . 25920 1 74 . 2 2 16 16 VAL CB C 13 31.037 0.3 . 1 . . . B 700 VAL CB . 25920 1 75 . 2 2 16 16 VAL N N 15 120.919 0.3 . 1 . . . B 700 VAL N . 25920 1 76 . 2 2 17 17 MET H H 1 8.277 0.020 . 1 . . . B 701 MET H . 25920 1 77 . 2 2 17 17 MET HA H 1 3.777 0.020 . 1 . . . B 701 MET HA . 25920 1 78 . 2 2 17 17 MET HB2 H 1 2.210 0.020 . 2 . . . B 701 MET HB2 . 25920 1 79 . 2 2 17 17 MET HB3 H 1 2.084 0.020 . 2 . . . B 701 MET HB3 . 25920 1 80 . 2 2 17 17 MET HG2 H 1 2.920 0.020 . 2 . . . B 701 MET HG2 . 25920 1 81 . 2 2 17 17 MET HG3 H 1 2.686 0.020 . 2 . . . B 701 MET HG3 . 25920 1 82 . 2 2 17 17 MET HE1 H 1 1.842 0.020 . 1 . . . B 701 MET HE1 . 25920 1 83 . 2 2 17 17 MET HE2 H 1 1.842 0.020 . 1 . . . B 701 MET HE2 . 25920 1 84 . 2 2 17 17 MET HE3 H 1 1.842 0.020 . 1 . . . B 701 MET HE3 . 25920 1 85 . 2 2 17 17 MET C C 13 178.321 0.3 . 1 . . . B 701 MET C . 25920 1 86 . 2 2 17 17 MET CA C 13 60.168 0.3 . 1 . . . B 701 MET CA . 25920 1 87 . 2 2 17 17 MET CB C 13 33.023 0.3 . 1 . . . B 701 MET CB . 25920 1 88 . 2 2 17 17 MET N N 15 116.940 0.3 . 1 . . . B 701 MET N . 25920 1 89 . 2 2 18 18 GLY H H 1 8.618 0.020 . 1 . . . B 702 GLY H . 25920 1 90 . 2 2 18 18 GLY C C 13 174.150 0.3 . 1 . . . B 702 GLY C . 25920 1 91 . 2 2 18 18 GLY CA C 13 46.880 0.3 . 1 . . . B 702 GLY CA . 25920 1 92 . 2 2 18 18 GLY N N 15 104.937 0.3 . 1 . . . B 702 GLY N . 25920 1 93 . 2 2 19 19 ALA H H 1 8.145 0.020 . 1 . . . B 703 ALA H . 25920 1 94 . 2 2 19 19 ALA C C 13 178.635 0.3 . 1 . . . B 703 ALA C . 25920 1 95 . 2 2 19 19 ALA CA C 13 55.293 0.3 . 1 . . . B 703 ALA CA . 25920 1 96 . 2 2 19 19 ALA CB C 13 17.295 0.3 . 1 . . . B 703 ALA CB . 25920 1 97 . 2 2 19 19 ALA N N 15 123.031 0.3 . 1 . . . B 703 ALA N . 25920 1 98 . 2 2 20 20 ILE H H 1 7.751 0.020 . 1 . . . B 704 ILE H . 25920 1 99 . 2 2 20 20 ILE HA H 1 3.840 0.020 . 1 . . . B 704 ILE HA . 25920 1 100 . 2 2 20 20 ILE HB H 1 2.100 0.020 . 1 . . . B 704 ILE HB . 25920 1 101 . 2 2 20 20 ILE HG12 H 1 1.529 0.020 . 2 . . . B 704 ILE HG12 . 25920 1 102 . 2 2 20 20 ILE HG13 H 1 1.016 0.020 . 2 . . . B 704 ILE HG13 . 25920 1 103 . 2 2 20 20 ILE HG21 H 1 0.930 0.020 . 1 . . . B 704 ILE HG21 . 25920 1 104 . 2 2 20 20 ILE HG22 H 1 0.930 0.020 . 1 . . . B 704 ILE HG22 . 25920 1 105 . 2 2 20 20 ILE HG23 H 1 0.930 0.020 . 1 . . . B 704 ILE HG23 . 25920 1 106 . 2 2 20 20 ILE C C 13 177.070 0.3 . 1 . . . B 704 ILE C . 25920 1 107 . 2 2 20 20 ILE CA C 13 63.083 0.3 . 1 . . . B 704 ILE CA . 25920 1 108 . 2 2 20 20 ILE CB C 13 35.583 0.3 . 1 . . . B 704 ILE CB . 25920 1 109 . 2 2 20 20 ILE N N 15 116.294 0.3 . 1 . . . B 704 ILE N . 25920 1 110 . 2 2 21 21 LEU H H 1 7.905 0.020 . 1 . . . B 705 LEU H . 25920 1 111 . 2 2 21 21 LEU C C 13 175.688 0.3 . 1 . . . B 705 LEU C . 25920 1 112 . 2 2 21 21 LEU CA C 13 57.868 0.3 . 1 . . . B 705 LEU CA . 25920 1 113 . 2 2 21 21 LEU CB C 13 40.877 0.3 . 1 . . . B 705 LEU CB . 25920 1 114 . 2 2 21 21 LEU N N 15 118.360 0.3 . 1 . . . B 705 LEU N . 25920 1 115 . 2 2 22 22 LEU H H 1 8.080 0.020 . 1 . . . B 706 LEU H . 25920 1 116 . 2 2 22 22 LEU C C 13 178.045 0.3 . 1 . . . B 706 LEU C . 25920 1 117 . 2 2 22 22 LEU CA C 13 58.047 0.3 . 1 . . . B 706 LEU CA . 25920 1 118 . 2 2 22 22 LEU CB C 13 40.861 0.3 . 1 . . . B 706 LEU CB . 25920 1 119 . 2 2 22 22 LEU N N 15 117.298 0.3 . 1 . . . B 706 LEU N . 25920 1 120 . 2 2 23 23 ILE H H 1 8.098 0.020 . 1 . . . B 707 ILE H . 25920 1 121 . 2 2 23 23 ILE C C 13 175.428 0.3 . 1 . . . B 707 ILE C . 25920 1 122 . 2 2 23 23 ILE CA C 13 64.284 0.3 . 1 . . . B 707 ILE CA . 25920 1 123 . 2 2 23 23 ILE CB C 13 36.628 0.3 . 1 . . . B 707 ILE CB . 25920 1 124 . 2 2 23 23 ILE N N 15 116.994 0.3 . 1 . . . B 707 ILE N . 25920 1 125 . 2 2 24 24 GLY H H 1 7.971 0.020 . 1 . . . B 708 GLY H . 25920 1 126 . 2 2 24 24 GLY C C 13 173.914 0.3 . 1 . . . B 708 GLY C . 25920 1 127 . 2 2 24 24 GLY CA C 13 46.083 0.3 . 1 . . . B 708 GLY CA . 25920 1 128 . 2 2 24 24 GLY N N 15 101.680 0.3 . 1 . . . B 708 GLY N . 25920 1 129 . 2 2 25 25 LEU H H 1 8.146 0.020 . 1 . . . B 709 LEU H . 25920 1 130 . 2 2 25 25 LEU C C 13 179.854 0.3 . 1 . . . B 709 LEU C . 25920 1 131 . 2 2 25 25 LEU CA C 13 55.925 0.3 . 1 . . . B 709 LEU CA . 25920 1 132 . 2 2 25 25 LEU CB C 13 41.906 0.3 . 1 . . . B 709 LEU CB . 25920 1 133 . 2 2 25 25 LEU N N 15 115.651 0.3 . 1 . . . B 709 LEU N . 25920 1 134 . 2 2 26 26 ALA H H 1 8.195 0.020 . 1 . . . B 710 ALA H . 25920 1 135 . 2 2 26 26 ALA CA C 13 57.153 0.3 . 1 . . . B 710 ALA CA . 25920 1 136 . 2 2 26 26 ALA CB C 13 14.697 0.3 . 1 . . . B 710 ALA CB . 25920 1 137 . 2 2 26 26 ALA N N 15 120.268 0.3 . 1 . . . B 710 ALA N . 25920 1 138 . 2 2 27 27 PRO C C 13 177.622 0.3 . 1 . . . B 711 PRO C . 25920 1 139 . 2 2 27 27 PRO CA C 13 65.801 0.3 . 1 . . . B 711 PRO CA . 25920 1 140 . 2 2 27 27 PRO CB C 13 30.240 0.3 . 1 . . . B 711 PRO CB . 25920 1 141 . 2 2 28 28 LEU H H 1 6.857 0.020 . 1 . . . B 712 LEU H . 25920 1 142 . 2 2 28 28 LEU HB2 H 1 1.530 0.020 . 1 . . . B 712 LEU HB2 . 25920 1 143 . 2 2 28 28 LEU HB3 H 1 1.530 0.020 . 1 . . . B 712 LEU HB3 . 25920 1 144 . 2 2 28 28 LEU HD11 H 1 0.991 0.020 . 1 . . . B 712 LEU HD11 . 25920 1 145 . 2 2 28 28 LEU HD12 H 1 0.991 0.020 . 1 . . . B 712 LEU HD12 . 25920 1 146 . 2 2 28 28 LEU HD13 H 1 0.991 0.020 . 1 . . . B 712 LEU HD13 . 25920 1 147 . 2 2 28 28 LEU C C 13 177.981 0.3 . 1 . . . B 712 LEU C . 25920 1 148 . 2 2 28 28 LEU CA C 13 57.545 0.3 . 1 . . . B 712 LEU CA . 25920 1 149 . 2 2 28 28 LEU CB C 13 40.338 0.3 . 1 . . . B 712 LEU CB . 25920 1 150 . 2 2 28 28 LEU N N 15 114.926 0.3 . 1 . . . B 712 LEU N . 25920 1 151 . 2 2 29 29 LEU H H 1 8.179 0.020 . 1 . . . B 713 LEU H . 25920 1 152 . 2 2 29 29 LEU C C 13 178.520 0.3 . 1 . . . B 713 LEU C . 25920 1 153 . 2 2 29 29 LEU CA C 13 57.493 0.3 . 1 . . . B 713 LEU CA . 25920 1 154 . 2 2 29 29 LEU CB C 13 40.516 0.3 . 1 . . . B 713 LEU CB . 25920 1 155 . 2 2 29 29 LEU N N 15 118.583 0.3 . 1 . . . B 713 LEU N . 25920 1 156 . 2 2 30 30 ILE H H 1 8.251 0.020 . 1 . . . B 714 ILE H . 25920 1 157 . 2 2 30 30 ILE C C 13 177.109 0.3 . 1 . . . B 714 ILE C . 25920 1 158 . 2 2 30 30 ILE CA C 13 64.887 0.3 . 1 . . . B 714 ILE CA . 25920 1 159 . 2 2 30 30 ILE CB C 13 36.367 0.3 . 1 . . . B 714 ILE CB . 25920 1 160 . 2 2 30 30 ILE N N 15 118.622 0.3 . 1 . . . B 714 ILE N . 25920 1 161 . 2 2 31 31 TRP H H 1 8.454 0.020 . 1 . . . B 715 TRP H . 25920 1 162 . 2 2 31 31 TRP HE1 H 1 10.359 0.020 . 1 . . . B 715 TRP HE1 . 25920 1 163 . 2 2 31 31 TRP C C 13 176.057 0.3 . 1 . . . B 715 TRP C . 25920 1 164 . 2 2 31 31 TRP CA C 13 62.174 0.3 . 1 . . . B 715 TRP CA . 25920 1 165 . 2 2 31 31 TRP CB C 13 27.735 0.3 . 1 . . . B 715 TRP CB . 25920 1 166 . 2 2 31 31 TRP N N 15 120.564 0.3 . 1 . . . B 715 TRP N . 25920 1 167 . 2 2 31 31 TRP NE1 N 15 130.206 0.3 . 1 . . . B 715 TRP NE1 . 25920 1 168 . 2 2 32 32 LYS H H 1 8.029 0.020 . 1 . . . B 716 LYS H . 25920 1 169 . 2 2 32 32 LYS C C 13 179.200 0.3 . 1 . . . B 716 LYS C . 25920 1 170 . 2 2 32 32 LYS CA C 13 56.426 0.3 . 1 . . . B 716 LYS CA . 25920 1 171 . 2 2 32 32 LYS CB C 13 31.263 0.3 . 1 . . . B 716 LYS CB . 25920 1 172 . 2 2 32 32 LYS N N 15 117.402 0.3 . 1 . . . B 716 LYS N . 25920 1 173 . 2 2 33 33 LEU H H 1 8.219 0.020 . 1 . . . B 717 LEU H . 25920 1 174 . 2 2 33 33 LEU C C 13 177.495 0.3 . 1 . . . B 717 LEU C . 25920 1 175 . 2 2 33 33 LEU CA C 13 58.089 0.3 . 1 . . . B 717 LEU CA . 25920 1 176 . 2 2 33 33 LEU CB C 13 40.861 0.3 . 1 . . . B 717 LEU CB . 25920 1 177 . 2 2 33 33 LEU N N 15 121.953 0.3 . 1 . . . B 717 LEU N . 25920 1 178 . 2 2 34 34 LEU H H 1 8.178 0.020 . 1 . . . B 718 LEU H . 25920 1 179 . 2 2 34 34 LEU C C 13 179.392 0.3 . 1 . . . B 718 LEU C . 25920 1 180 . 2 2 34 34 LEU CA C 13 57.697 0.3 . 1 . . . B 718 LEU CA . 25920 1 181 . 2 2 34 34 LEU CB C 13 40.465 0.3 . 1 . . . B 718 LEU CB . 25920 1 182 . 2 2 34 34 LEU N N 15 117.756 0.3 . 1 . . . B 718 LEU N . 25920 1 183 . 2 2 35 35 ILE H H 1 8.399 0.020 . 1 . . . B 719 ILE H . 25920 1 184 . 2 2 35 35 ILE C C 13 177.301 0.3 . 1 . . . B 719 ILE C . 25920 1 185 . 2 2 35 35 ILE CA C 13 62.195 0.3 . 1 . . . B 719 ILE CA . 25920 1 186 . 2 2 35 35 ILE CB C 13 36.222 0.3 . 1 . . . B 719 ILE CB . 25920 1 187 . 2 2 35 35 ILE N N 15 118.051 0.3 . 1 . . . B 719 ILE N . 25920 1 188 . 2 2 36 36 THR H H 1 7.471 0.020 . 1 . . . B 720 THR H . 25920 1 189 . 2 2 36 36 THR C C 13 176.441 0.3 . 1 . . . B 720 THR C . 25920 1 190 . 2 2 36 36 THR CA C 13 66.227 0.3 . 1 . . . B 720 THR CA . 25920 1 191 . 2 2 36 36 THR CB C 13 67.965 0.3 . 1 . . . B 720 THR CB . 25920 1 192 . 2 2 36 36 THR N N 15 118.152 0.3 . 1 . . . B 720 THR N . 25920 1 193 . 2 2 37 37 ILE H H 1 7.610 0.020 . 1 . . . B 721 ILE H . 25920 1 194 . 2 2 37 37 ILE C C 13 177.660 0.3 . 1 . . . B 721 ILE C . 25920 1 195 . 2 2 37 37 ILE CA C 13 64.257 0.3 . 1 . . . B 721 ILE CA . 25920 1 196 . 2 2 37 37 ILE CB C 13 37.132 0.3 . 1 . . . B 721 ILE CB . 25920 1 197 . 2 2 37 37 ILE N N 15 120.203 0.3 . 1 . . . B 721 ILE N . 25920 1 198 . 2 2 38 38 HIS H H 1 8.088 0.020 . 1 . . . B 722 HIS H . 25920 1 199 . 2 2 38 38 HIS C C 13 176.762 0.3 . 1 . . . B 722 HIS C . 25920 1 200 . 2 2 38 38 HIS CA C 13 58.949 0.3 . 1 . . . B 722 HIS CA . 25920 1 201 . 2 2 38 38 HIS CB C 13 29.575 0.3 . 1 . . . B 722 HIS CB . 25920 1 202 . 2 2 38 38 HIS N N 15 119.512 0.3 . 1 . . . B 722 HIS N . 25920 1 203 . 2 2 39 39 ASP H H 1 8.244 0.020 . 1 . . . B 723 ASP H . 25920 1 204 . 2 2 39 39 ASP C C 13 176.944 0.3 . 1 . . . B 723 ASP C . 25920 1 205 . 2 2 39 39 ASP CA C 13 55.243 0.3 . 1 . . . B 723 ASP CA . 25920 1 206 . 2 2 39 39 ASP CB C 13 39.801 0.3 . 1 . . . B 723 ASP CB . 25920 1 207 . 2 2 39 39 ASP N N 15 118.601 0.3 . 1 . . . B 723 ASP N . 25920 1 208 . 2 2 40 40 ARG H H 1 7.526 0.020 . 1 . . . B 724 ARG H . 25920 1 209 . 2 2 40 40 ARG C C 13 176.300 0.3 . 1 . . . B 724 ARG C . 25920 1 210 . 2 2 40 40 ARG CA C 13 56.206 0.3 . 1 . . . B 724 ARG CA . 25920 1 211 . 2 2 40 40 ARG CB C 13 29.524 0.3 . 1 . . . B 724 ARG CB . 25920 1 212 . 2 2 40 40 ARG N N 15 119.613 0.3 . 1 . . . B 724 ARG N . 25920 1 213 . 2 2 41 41 LYS H H 1 7.796 0.020 . 1 . . . B 725 LYS H . 25920 1 214 . 2 2 41 41 LYS C C 13 176.133 0.3 . 1 . . . B 725 LYS C . 25920 1 215 . 2 2 41 41 LYS CA C 13 56.260 0.3 . 1 . . . B 725 LYS CA . 25920 1 216 . 2 2 41 41 LYS CB C 13 31.692 0.3 . 1 . . . B 725 LYS CB . 25920 1 217 . 2 2 41 41 LYS N N 15 120.929 0.3 . 1 . . . B 725 LYS N . 25920 1 218 . 2 2 42 42 GLU H H 1 8.033 0.020 . 1 . . . B 726 GLU H . 25920 1 219 . 2 2 42 42 GLU C C 13 175.122 0.3 . 1 . . . B 726 GLU C . 25920 1 220 . 2 2 42 42 GLU CA C 13 56.051 0.3 . 1 . . . B 726 GLU CA . 25920 1 221 . 2 2 42 42 GLU CB C 13 29.574 0.3 . 1 . . . B 726 GLU CB . 25920 1 222 . 2 2 42 42 GLU N N 15 121.203 0.3 . 1 . . . B 726 GLU N . 25920 1 223 . 2 2 43 43 PHE H H 1 7.558 0.020 . 1 . . . B 727 PHE H . 25920 1 224 . 2 2 43 43 PHE CA C 13 58.633 0.3 . 1 . . . B 727 PHE CA . 25920 1 225 . 2 2 43 43 PHE CB C 13 39.684 0.3 . 1 . . . B 727 PHE CB . 25920 1 226 . 2 2 43 43 PHE N N 15 125.251 0.3 . 1 . . . B 727 PHE N . 25920 1 227 . 1 1 2 2 ALA C C 13 178.020 0.3 . 1 . . . . 958 ALA C . 25920 1 228 . 1 1 2 2 ALA CA C 13 52.796 0.3 . 1 . . . . 958 ALA CA . 25920 1 229 . 1 1 2 2 ALA CB C 13 18.300 0.3 . 1 . . . . 958 ALA CB . 25920 1 230 . 1 1 3 3 LEU H H 1 8.269 0.020 . 1 . . . . 959 LEU H . 25920 1 231 . 1 1 3 3 LEU C C 13 177.442 0.3 . 1 . . . . 959 LEU C . 25920 1 232 . 1 1 3 3 LEU CA C 13 55.219 0.3 . 1 . . . . 959 LEU CA . 25920 1 233 . 1 1 3 3 LEU CB C 13 40.741 0.3 . 1 . . . . 959 LEU CB . 25920 1 234 . 1 1 3 3 LEU N N 15 119.898 0.3 . 1 . . . . 959 LEU N . 25920 1 235 . 1 1 4 4 GLU H H 1 8.187 0.020 . 1 . . . . 960 GLU H . 25920 1 236 . 1 1 4 4 GLU C C 13 176.762 0.3 . 1 . . . . 960 GLU C . 25920 1 237 . 1 1 4 4 GLU CA C 13 56.565 0.3 . 1 . . . . 960 GLU CA . 25920 1 238 . 1 1 4 4 GLU CB C 13 29.284 0.3 . 1 . . . . 960 GLU CB . 25920 1 239 . 1 1 4 4 GLU N N 15 121.115 0.3 . 1 . . . . 960 GLU N . 25920 1 240 . 1 1 5 5 GLU H H 1 8.176 0.020 . 1 . . . . 961 GLU H . 25920 1 241 . 1 1 5 5 GLU C C 13 176.416 0.3 . 1 . . . . 961 GLU C . 25920 1 242 . 1 1 5 5 GLU CA C 13 56.534 0.3 . 1 . . . . 961 GLU CA . 25920 1 243 . 1 1 5 5 GLU CB C 13 29.320 0.3 . 1 . . . . 961 GLU CB . 25920 1 244 . 1 1 5 5 GLU N N 15 122.101 0.3 . 1 . . . . 961 GLU N . 25920 1 245 . 1 1 6 6 ARG H H 1 8.093 0.020 . 1 . . . . 962 ARG H . 25920 1 246 . 1 1 6 6 ARG CA C 13 55.423 0.3 . 1 . . . . 962 ARG CA . 25920 1 247 . 1 1 6 6 ARG CB C 13 29.494 0.3 . 1 . . . . 962 ARG CB . 25920 1 248 . 1 1 6 6 ARG N N 15 120.153 0.3 . 1 . . . . 962 ARG N . 25920 1 249 . 1 1 9 9 PRO C C 13 178.199 0.3 . 1 . . . . 965 PRO C . 25920 1 250 . 1 1 9 9 PRO CA C 13 61.635 0.3 . 1 . . . . 965 PRO CA . 25920 1 251 . 1 1 9 9 PRO CB C 13 30.913 0.3 . 1 . . . . 965 PRO CB . 25920 1 252 . 1 1 10 10 ILE H H 1 8.626 0.020 . 1 . . . . 966 ILE H . 25920 1 253 . 1 1 10 10 ILE C C 13 177.981 0.3 . 1 . . . . 966 ILE C . 25920 1 254 . 1 1 10 10 ILE CA C 13 63.074 0.3 . 1 . . . . 966 ILE CA . 25920 1 255 . 1 1 10 10 ILE CB C 13 36.379 0.3 . 1 . . . . 966 ILE CB . 25920 1 256 . 1 1 10 10 ILE N N 15 123.797 0.3 . 1 . . . . 966 ILE N . 25920 1 257 . 1 1 11 11 TRP H H 1 8.102 0.020 . 1 . . . . 967 TRP H . 25920 1 258 . 1 1 11 11 TRP HE1 H 1 10.461 0.020 . 1 . . . . 967 TRP HE1 . 25920 1 259 . 1 1 11 11 TRP C C 13 177.904 0.3 . 1 . . . . 967 TRP C . 25920 1 260 . 1 1 11 11 TRP CA C 13 59.579 0.3 . 1 . . . . 967 TRP CA . 25920 1 261 . 1 1 11 11 TRP CB C 13 27.760 0.3 . 1 . . . . 967 TRP CB . 25920 1 262 . 1 1 11 11 TRP N N 15 118.415 0.3 . 1 . . . . 967 TRP N . 25920 1 263 . 1 1 11 11 TRP NE1 N 15 131.130 0.3 . 1 . . . . 967 TRP NE1 . 25920 1 264 . 1 1 12 12 TRP H H 1 7.086 0.020 . 1 . . . . 968 TRP H . 25920 1 265 . 1 1 12 12 TRP HE1 H 1 9.830 0.020 . 1 . . . . 968 TRP HE1 . 25920 1 266 . 1 1 12 12 TRP C C 13 178.623 0.3 . 1 . . . . 968 TRP C . 25920 1 267 . 1 1 12 12 TRP CA C 13 59.133 0.3 . 1 . . . . 968 TRP CA . 25920 1 268 . 1 1 12 12 TRP CB C 13 28.601 0.3 . 1 . . . . 968 TRP CB . 25920 1 269 . 1 1 12 12 TRP N N 15 119.656 0.3 . 1 . . . . 968 TRP N . 25920 1 270 . 1 1 12 12 TRP NE1 N 15 129.320 0.3 . 1 . . . . 968 TRP NE1 . 25920 1 271 . 1 1 13 13 VAL H H 1 7.268 0.020 . 1 . . . . 969 VAL H . 25920 1 272 . 1 1 13 13 VAL C C 13 179.226 0.3 . 1 . . . . 969 VAL C . 25920 1 273 . 1 1 13 13 VAL CA C 13 65.991 0.3 . 1 . . . . 969 VAL CA . 25920 1 274 . 1 1 13 13 VAL CB C 13 30.189 0.3 . 1 . . . . 969 VAL CB . 25920 1 275 . 1 1 13 13 VAL N N 15 117.632 0.3 . 1 . . . . 969 VAL N . 25920 1 276 . 1 1 14 14 LEU H H 1 7.967 0.020 . 1 . . . . 970 LEU H . 25920 1 277 . 1 1 14 14 LEU C C 13 178.443 0.3 . 1 . . . . 970 LEU C . 25920 1 278 . 1 1 14 14 LEU CA C 13 57.976 0.3 . 1 . . . . 970 LEU CA . 25920 1 279 . 1 1 14 14 LEU CB C 13 40.261 0.3 . 1 . . . . 970 LEU CB . 25920 1 280 . 1 1 14 14 LEU N N 15 118.274 0.3 . 1 . . . . 970 LEU N . 25920 1 281 . 1 1 15 15 VAL H H 1 8.190 0.020 . 1 . . . . 971 VAL H . 25920 1 282 . 1 1 15 15 VAL C C 13 177.789 0.3 . 1 . . . . 971 VAL C . 25920 1 283 . 1 1 15 15 VAL CA C 13 66.779 0.3 . 1 . . . . 971 VAL CA . 25920 1 284 . 1 1 15 15 VAL CB C 13 30.036 0.3 . 1 . . . . 971 VAL CB . 25920 1 285 . 1 1 15 15 VAL N N 15 118.357 0.3 . 1 . . . . 971 VAL N . 25920 1 286 . 1 1 16 16 GLY H H 1 8.106 0.020 . 1 . . . . 972 GLY H . 25920 1 287 . 1 1 16 16 GLY HA2 H 1 3.802 0.020 . 1 . . . . 972 GLY HA2 . 25920 1 288 . 1 1 16 16 GLY HA3 H 1 3.802 0.020 . 1 . . . . 972 GLY HA3 . 25920 1 289 . 1 1 16 16 GLY C C 13 175.197 0.3 . 1 . . . . 972 GLY C . 25920 1 290 . 1 1 16 16 GLY CA C 13 47.045 0.3 . 1 . . . . 972 GLY CA . 25920 1 291 . 1 1 16 16 GLY N N 15 107.654 0.3 . 1 . . . . 972 GLY N . 25920 1 292 . 1 1 17 17 VAL H H 1 8.539 0.020 . 1 . . . . 973 VAL H . 25920 1 293 . 1 1 17 17 VAL C C 13 177.442 0.3 . 1 . . . . 973 VAL C . 25920 1 294 . 1 1 17 17 VAL CA C 13 65.833 0.3 . 1 . . . . 973 VAL CA . 25920 1 295 . 1 1 17 17 VAL CB C 13 30.036 0.3 . 1 . . . . 973 VAL CB . 25920 1 296 . 1 1 17 17 VAL N N 15 122.953 0.3 . 1 . . . . 973 VAL N . 25920 1 297 . 1 1 18 18 LEU H H 1 8.165 0.020 . 1 . . . . 974 LEU H . 25920 1 298 . 1 1 18 18 LEU C C 13 178.789 0.3 . 1 . . . . 974 LEU C . 25920 1 299 . 1 1 18 18 LEU CA C 13 57.845 0.3 . 1 . . . . 974 LEU CA . 25920 1 300 . 1 1 18 18 LEU CB C 13 40.414 0.3 . 1 . . . . 974 LEU CB . 25920 1 301 . 1 1 18 18 LEU N N 15 119.306 0.3 . 1 . . . . 974 LEU N . 25920 1 302 . 1 1 19 19 GLY H H 1 8.962 0.020 . 1 . . . . 975 GLY H . 25920 1 303 . 1 1 19 19 GLY HA2 H 1 3.649 0.020 . 1 . . . . 975 GLY HA2 . 25920 1 304 . 1 1 19 19 GLY HA3 H 1 3.649 0.020 . 1 . . . . 975 GLY HA3 . 25920 1 305 . 1 1 19 19 GLY C C 13 175.171 0.3 . 1 . . . . 975 GLY C . 25920 1 306 . 1 1 19 19 GLY CA C 13 47.045 0.3 . 1 . . . . 975 GLY CA . 25920 1 307 . 1 1 19 19 GLY N N 15 105.435 0.3 . 1 . . . . 975 GLY N . 25920 1 308 . 1 1 20 20 GLY H H 1 8.621 0.020 . 1 . . . . 976 GLY H . 25920 1 309 . 1 1 20 20 GLY HA2 H 1 3.568 0.020 . 1 . . . . 976 GLY HA2 . 25920 1 310 . 1 1 20 20 GLY HA3 H 1 3.568 0.020 . 1 . . . . 976 GLY HA3 . 25920 1 311 . 1 1 20 20 GLY C C 13 174.658 0.3 . 1 . . . . 976 GLY C . 25920 1 312 . 1 1 20 20 GLY CA C 13 47.176 0.3 . 1 . . . . 976 GLY CA . 25920 1 313 . 1 1 20 20 GLY N N 15 109.175 0.3 . 1 . . . . 976 GLY N . 25920 1 314 . 1 1 21 21 LEU H H 1 8.514 0.020 . 1 . . . . 977 LEU H . 25920 1 315 . 1 1 21 21 LEU C C 13 179.944 0.3 . 1 . . . . 977 LEU C . 25920 1 316 . 1 1 21 21 LEU CA C 13 57.319 0.3 . 1 . . . . 977 LEU CA . 25920 1 317 . 1 1 21 21 LEU CB C 13 40.619 0.3 . 1 . . . . 977 LEU CB . 25920 1 318 . 1 1 21 21 LEU N N 15 121.077 0.3 . 1 . . . . 977 LEU N . 25920 1 319 . 1 1 22 22 LEU H H 1 8.406 0.020 . 1 . . . . 978 LEU H . 25920 1 320 . 1 1 22 22 LEU C C 13 178.892 0.3 . 1 . . . . 978 LEU C . 25920 1 321 . 1 1 22 22 LEU CA C 13 58.055 0.3 . 1 . . . . 978 LEU CA . 25920 1 322 . 1 1 22 22 LEU CB C 13 40.531 0.3 . 1 . . . . 978 LEU CB . 25920 1 323 . 1 1 22 22 LEU N N 15 122.623 0.3 . 1 . . . . 978 LEU N . 25920 1 324 . 1 1 23 23 LEU H H 1 8.170 0.020 . 1 . . . . 979 LEU H . 25920 1 325 . 1 1 23 23 LEU CA C 13 63.928 0.3 . 1 . . . . 979 LEU CA . 25920 1 326 . 1 1 23 23 LEU N N 15 118.333 0.3 . 1 . . . . 979 LEU N . 25920 1 327 . 1 1 24 24 LEU H H 1 8.034 0.020 . 1 . . . . 980 LEU H . 25920 1 328 . 1 1 24 24 LEU HG H 1 1.581 0.020 . 1 . . . . 980 LEU HG . 25920 1 329 . 1 1 24 24 LEU HD11 H 1 0.784 0.020 . 1 . . . . 980 LEU HD1 . 25920 1 330 . 1 1 24 24 LEU HD12 H 1 0.784 0.020 . 1 . . . . 980 LEU HD1 . 25920 1 331 . 1 1 24 24 LEU HD13 H 1 0.784 0.020 . 1 . . . . 980 LEU HD1 . 25920 1 332 . 1 1 24 24 LEU C C 13 177.429 0.3 . 1 . . . . 980 LEU C . 25920 1 333 . 1 1 24 24 LEU CA C 13 57.793 0.3 . 1 . . . . 980 LEU CA . 25920 1 334 . 1 1 24 24 LEU N N 15 119.572 0.3 . 1 . . . . 980 LEU N . 25920 1 335 . 1 1 25 25 THR H H 1 7.933 0.020 . 1 . . . . 981 THR H . 25920 1 336 . 1 1 25 25 THR HG1 H 1 4.096 0.020 . 1 . . . . 981 THR HG1 . 25920 1 337 . 1 1 25 25 THR C C 13 175.813 0.3 . 1 . . . . 981 THR C . 25920 1 338 . 1 1 25 25 THR CA C 13 68.014 0.3 . 1 . . . . 981 THR CA . 25920 1 339 . 1 1 25 25 THR CB C 13 67.051 0.3 . 1 . . . . 981 THR CB . 25920 1 340 . 1 1 25 25 THR N N 15 115.304 0.3 . 1 . . . . 981 THR N . 25920 1 341 . 1 1 26 26 ILE H H 1 7.786 0.020 . 1 . . . . 982 ILE H . 25920 1 342 . 1 1 26 26 ILE CA C 13 64.940 0.3 . 1 . . . . 982 ILE CA . 25920 1 343 . 1 1 26 26 ILE CB C 13 36.375 0.3 . 1 . . . . 982 ILE CB . 25920 1 344 . 1 1 26 26 ILE N N 15 119.378 0.3 . 1 . . . . 982 ILE N . 25920 1 345 . 1 1 27 27 LEU H H 1 8.231 0.020 . 1 . . . . 983 LEU H . 25920 1 346 . 1 1 27 27 LEU C C 13 178.571 0.3 . 1 . . . . 983 LEU C . 25920 1 347 . 1 1 27 27 LEU CA C 13 57.871 0.3 . 1 . . . . 983 LEU CA . 25920 1 348 . 1 1 27 27 LEU N N 15 117.782 0.3 . 1 . . . . 983 LEU N . 25920 1 349 . 1 1 28 28 VAL H H 1 8.754 0.020 . 1 . . . . 984 VAL H . 25920 1 350 . 1 1 28 28 VAL C C 13 178.450 0.3 . 1 . . . . 984 VAL C . 25920 1 351 . 1 1 28 28 VAL CA C 13 66.411 0.3 . 1 . . . . 984 VAL CA . 25920 1 352 . 1 1 28 28 VAL CB C 13 30.020 0.3 . 1 . . . . 984 VAL CB . 25920 1 353 . 1 1 28 28 VAL N N 15 119.352 0.3 . 1 . . . . 984 VAL N . 25920 1 354 . 1 1 29 29 LEU H H 1 8.312 0.020 . 1 . . . . 985 LEU H . 25920 1 355 . 1 1 29 29 LEU C C 13 178.995 0.3 . 1 . . . . 985 LEU C . 25920 1 356 . 1 1 29 29 LEU CA C 13 58.108 0.3 . 1 . . . . 985 LEU CA . 25920 1 357 . 1 1 29 29 LEU CB C 13 40.426 0.3 . 1 . . . . 985 LEU CB . 25920 1 358 . 1 1 29 29 LEU N N 15 120.871 0.3 . 1 . . . . 985 LEU N . 25920 1 359 . 1 1 30 30 ALA H H 1 8.428 0.020 . 1 . . . . 986 ALA H . 25920 1 360 . 1 1 30 30 ALA C C 13 179.161 0.3 . 1 . . . . 986 ALA C . 25920 1 361 . 1 1 30 30 ALA CA C 13 55.217 0.3 . 1 . . . . 986 ALA CA . 25920 1 362 . 1 1 30 30 ALA CB C 13 16.998 0.3 . 1 . . . . 986 ALA CB . 25920 1 363 . 1 1 30 30 ALA N N 15 122.001 0.3 . 1 . . . . 986 ALA N . 25920 1 364 . 1 1 31 31 MET H H 1 8.713 0.020 . 1 . . . . 987 MET H . 25920 1 365 . 1 1 31 31 MET HE1 H 1 1.581 0.020 . 1 . . . . 987 MET HE . 25920 1 366 . 1 1 31 31 MET HE2 H 1 1.581 0.020 . 1 . . . . 987 MET HE . 25920 1 367 . 1 1 31 31 MET HE3 H 1 1.581 0.020 . 1 . . . . 987 MET HE . 25920 1 368 . 1 1 31 31 MET C C 13 177.981 0.3 . 1 . . . . 987 MET C . 25920 1 369 . 1 1 31 31 MET CA C 13 59.080 0.3 . 1 . . . . 987 MET CA . 25920 1 370 . 1 1 31 31 MET CB C 13 32.592 0.3 . 1 . . . . 987 MET CB . 25920 1 371 . 1 1 31 31 MET N N 15 117.005 0.3 . 1 . . . . 987 MET N . 25920 1 372 . 1 1 32 32 TRP H H 1 9.129 0.020 . 1 . . . . 988 TRP H . 25920 1 373 . 1 1 32 32 TRP HE1 H 1 10.386 0.020 . 1 . . . . 988 TRP HE1 . 25920 1 374 . 1 1 32 32 TRP C C 13 180.329 0.3 . 1 . . . . 988 TRP C . 25920 1 375 . 1 1 32 32 TRP CA C 13 60.026 0.3 . 1 . . . . 988 TRP CA . 25920 1 376 . 1 1 32 32 TRP CB C 13 27.735 0.3 . 1 . . . . 988 TRP CB . 25920 1 377 . 1 1 32 32 TRP N N 15 121.552 0.3 . 1 . . . . 988 TRP N . 25920 1 378 . 1 1 32 32 TRP NE1 N 15 131.290 0.3 . 1 . . . . 988 TRP NE1 . 25920 1 379 . 1 1 33 33 LYS H H 1 8.589 0.020 . 1 . . . . 989 LYS H . 25920 1 380 . 1 1 33 33 LYS C C 13 177.930 0.3 . 1 . . . . 989 LYS C . 25920 1 381 . 1 1 33 33 LYS CA C 13 57.898 0.3 . 1 . . . . 989 LYS CA . 25920 1 382 . 1 1 33 33 LYS CB C 13 30.956 0.3 . 1 . . . . 989 LYS CB . 25920 1 383 . 1 1 33 33 LYS N N 15 121.690 0.3 . 1 . . . . 989 LYS N . 25920 1 384 . 1 1 34 34 VAL H H 1 7.814 0.020 . 1 . . . . 990 VAL H . 25920 1 385 . 1 1 34 34 VAL C C 13 176.018 0.3 . 1 . . . . 990 VAL C . 25920 1 386 . 1 1 34 34 VAL CA C 13 61.261 0.3 . 1 . . . . 990 VAL CA . 25920 1 387 . 1 1 34 34 VAL CB C 13 30.547 0.3 . 1 . . . . 990 VAL CB . 25920 1 388 . 1 1 34 34 VAL N N 15 110.495 0.3 . 1 . . . . 990 VAL N . 25920 1 389 . 1 1 35 35 GLY H H 1 7.534 0.020 . 1 . . . . 991 GLY H . 25920 1 390 . 1 1 35 35 GLY C C 13 176.364 0.3 . 1 . . . . 991 GLY C . 25920 1 391 . 1 1 35 35 GLY CA C 13 45.652 0.3 . 1 . . . . 991 GLY CA . 25920 1 392 . 1 1 35 35 GLY N N 15 107.085 0.3 . 1 . . . . 991 GLY N . 25920 1 393 . 1 1 36 36 PHE H H 1 8.361 0.020 . 1 . . . . 992 PHE H . 25920 1 394 . 1 1 36 36 PHE C C 13 175.351 0.3 . 1 . . . . 992 PHE C . 25920 1 395 . 1 1 36 36 PHE CA C 13 61.130 0.3 . 1 . . . . 992 PHE CA . 25920 1 396 . 1 1 36 36 PHE CB C 13 40.670 0.3 . 1 . . . . 992 PHE CB . 25920 1 397 . 1 1 36 36 PHE N N 15 121.077 0.3 . 1 . . . . 992 PHE N . 25920 1 398 . 1 1 37 37 PHE H H 1 8.526 0.020 . 1 . . . . 993 PHE H . 25920 1 399 . 1 1 37 37 PHE HA H 1 4.725 0.020 . 1 . . . . 993 PHE HA . 25920 1 400 . 1 1 37 37 PHE HB2 H 1 3.220 0.020 . 2 . . . . 993 PHE HB2 . 25920 1 401 . 1 1 37 37 PHE HB3 H 1 3.290 0.020 . 2 . . . . 993 PHE HB3 . 25920 1 402 . 1 1 37 37 PHE HD1 H 1 7.336 0.020 . 1 . . . . 993 PHE HD1 . 25920 1 403 . 1 1 37 37 PHE HD2 H 1 7.336 0.020 . 1 . . . . 993 PHE HD2 . 25920 1 404 . 1 1 37 37 PHE HE1 H 1 7.373 0.020 . 3 . . . . 993 PHE HE1 . 25920 1 405 . 1 1 37 37 PHE HE2 H 1 7.365 0.020 . 3 . . . . 993 PHE HE2 . 25920 1 406 . 1 1 37 37 PHE HZ H 1 7.105 0.020 . 1 . . . . 993 PHE HZ . 25920 1 407 . 1 1 37 37 PHE C C 13 174.401 0.3 . 1 . . . . 993 PHE C . 25920 1 408 . 1 1 37 37 PHE CA C 13 57.503 0.3 . 1 . . . . 993 PHE CA . 25920 1 409 . 1 1 37 37 PHE CB C 13 37.430 0.3 . 1 . . . . 993 PHE CB . 25920 1 410 . 1 1 37 37 PHE CD1 C 13 131.960 0.3 . 1 . . . . 993 PHE CD1 . 25920 1 411 . 1 1 37 37 PHE CE1 C 13 130.880 0.3 . 1 . . . . 993 PHE CE1 . 25920 1 412 . 1 1 37 37 PHE CE2 C 13 132.577 0.3 . 1 . . . . 993 PHE CE2 . 25920 1 413 . 1 1 37 37 PHE CZ C 13 130.494 0.3 . 1 . . . . 993 PHE CZ . 25920 1 414 . 1 1 37 37 PHE N N 15 112.017 0.3 . 1 . . . . 993 PHE N . 25920 1 415 . 1 1 38 38 LYS H H 1 7.154 0.020 . 1 . . . . 994 LYS H . 25920 1 416 . 1 1 38 38 LYS C C 13 176.108 0.3 . 1 . . . . 994 LYS C . 25920 1 417 . 1 1 38 38 LYS CA C 13 56.242 0.3 . 1 . . . . 994 LYS CA . 25920 1 418 . 1 1 38 38 LYS CB C 13 32.122 0.3 . 1 . . . . 994 LYS CB . 25920 1 419 . 1 1 38 38 LYS N N 15 119.975 0.3 . 1 . . . . 994 LYS N . 25920 1 420 . 1 1 39 39 ARG H H 1 8.425 0.020 . 1 . . . . 995 ARG H . 25920 1 421 . 1 1 39 39 ARG CA C 13 54.613 0.3 . 1 . . . . 995 ARG CA . 25920 1 422 . 1 1 39 39 ARG CB C 13 31.386 0.3 . 1 . . . . 995 ARG CB . 25920 1 423 . 1 1 39 39 ARG N N 15 122.652 0.3 . 1 . . . . 995 ARG N . 25920 1 424 . 1 1 40 40 ASN C C 13 174.247 0.3 . 1 . . . . 996 ASN C . 25920 1 425 . 1 1 40 40 ASN CB C 13 38.166 0.3 . 1 . . . . 996 ASN CB . 25920 1 426 . 1 1 41 41 ARG H H 1 7.946 0.020 . 1 . . . . 997 ARG H . 25920 1 427 . 1 1 41 41 ARG CA C 13 53.089 0.3 . 1 . . . . 997 ARG CA . 25920 1 428 . 1 1 41 41 ARG CB C 13 29.599 0.3 . 1 . . . . 997 ARG CB . 25920 1 429 . 1 1 41 41 ARG N N 15 122.346 0.3 . 1 . . . . 997 ARG N . 25920 1 stop_ save_