data_30810 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30810 _Entry.Title ; Structure of the integrin aIIb(W968V)b3 transmembrane complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-11-03 _Entry.Accession_date 2020-11-03 _Entry.Last_release_date 2020-11-24 _Entry.Original_release_date 2020-11-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Situ A. J. . . 30810 2 J. Kim J. . . . 30810 3 W. An W. . . . 30810 4 C. Kim C. . . . 30810 5 T. Ulmer T. S. . . 30810 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CELL ADHESION' . 30810 'safeguarding motif' . 30810 'transmembrane complex' . 30810 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30810 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 140 30810 '15N chemical shifts' 72 30810 '1H chemical shifts' 104 30810 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 . . 2023-03-03 2020-11-03 update BMRB 'update entry citation' 30810 1 . . 2021-09-08 2020-11-03 original author 'original release' 30810 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7KN0 'BMRB Entry Tracking System' 30810 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30810 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33539882 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Insight Into Pathological Integrin aIIbb3 Activation From Safeguarding The Inactive State ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 433 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 166832 _Citation.Page_last 166832 _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 A. Situ A. J. . . 30810 1 2 J. Kim J. . . . 30810 1 3 W. An W. . . . 30810 1 4 C. Kim C. . . . 30810 1 5 T. Ulmer T. S. . . 30810 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30810 _Assembly.ID 1 _Assembly.Name 'Integrin alpha-IIb, Integrin beta-3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30810 1 2 unit_2 2 $entity_2 B B yes . . . . . . 30810 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30810 _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 ; GALEERCGIPIWVVLVGVLG GLLLLTILVLAMWKVGFFKR NRP ; _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 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'A963G, W968V' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4753.871 _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 GPIIb common 30810 1 'GPalpha IIb' common 30810 1 'Platelet membrane glycoprotein IIb' common 30810 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 1 956 GLY . 30810 1 2 957 ALA . 30810 1 3 958 LEU . 30810 1 4 959 GLU . 30810 1 5 960 GLU . 30810 1 6 961 ARG . 30810 1 7 962 CYS . 30810 1 8 963 GLY . 30810 1 9 964 ILE . 30810 1 10 965 PRO . 30810 1 11 966 ILE . 30810 1 12 967 TRP . 30810 1 13 968 VAL . 30810 1 14 969 VAL . 30810 1 15 970 LEU . 30810 1 16 971 VAL . 30810 1 17 972 GLY . 30810 1 18 973 VAL . 30810 1 19 974 LEU . 30810 1 20 975 GLY . 30810 1 21 976 GLY . 30810 1 22 977 LEU . 30810 1 23 978 LEU . 30810 1 24 979 LEU . 30810 1 25 980 LEU . 30810 1 26 981 THR . 30810 1 27 982 ILE . 30810 1 28 983 LEU . 30810 1 29 984 VAL . 30810 1 30 985 LEU . 30810 1 31 986 ALA . 30810 1 32 987 MET . 30810 1 33 988 TRP . 30810 1 34 989 LYS . 30810 1 35 990 VAL . 30810 1 36 991 GLY . 30810 1 37 992 PHE . 30810 1 38 993 PHE . 30810 1 39 994 LYS . 30810 1 40 995 ARG . 30810 1 41 996 ASN . 30810 1 42 997 ARG . 30810 1 43 998 PRO . 30810 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 30810 1 . ALA 2 2 30810 1 . LEU 3 3 30810 1 . GLU 4 4 30810 1 . GLU 5 5 30810 1 . ARG 6 6 30810 1 . CYS 7 7 30810 1 . GLY 8 8 30810 1 . ILE 9 9 30810 1 . PRO 10 10 30810 1 . ILE 11 11 30810 1 . TRP 12 12 30810 1 . VAL 13 13 30810 1 . VAL 14 14 30810 1 . LEU 15 15 30810 1 . VAL 16 16 30810 1 . GLY 17 17 30810 1 . VAL 18 18 30810 1 . LEU 19 19 30810 1 . GLY 20 20 30810 1 . GLY 21 21 30810 1 . LEU 22 22 30810 1 . LEU 23 23 30810 1 . LEU 24 24 30810 1 . LEU 25 25 30810 1 . THR 26 26 30810 1 . ILE 27 27 30810 1 . LEU 28 28 30810 1 . VAL 29 29 30810 1 . LEU 30 30 30810 1 . ALA 31 31 30810 1 . MET 32 32 30810 1 . TRP 33 33 30810 1 . LYS 34 34 30810 1 . VAL 35 35 30810 1 . GLY 36 36 30810 1 . PHE 37 37 30810 1 . PHE 38 38 30810 1 . LYS 39 39 30810 1 . ARG 40 40 30810 1 . ASN 41 41 30810 1 . ARG 42 42 30810 1 . PRO 43 43 30810 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30810 _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 ; GESPKCGPDILVVLLSVMGA ILLIGLAALLIWKLLITIHD RKEF ; _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 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation C686S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4775.867 _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 GPIIIa common 30810 2 'Platelet membrane glycoprotein IIIa' common 30810 2 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 1 684 GLY . 30810 2 2 685 GLU . 30810 2 3 686 SER . 30810 2 4 687 PRO . 30810 2 5 688 LYS . 30810 2 6 689 CYS . 30810 2 7 690 GLY . 30810 2 8 691 PRO . 30810 2 9 692 ASP . 30810 2 10 693 ILE . 30810 2 11 694 LEU . 30810 2 12 695 VAL . 30810 2 13 696 VAL . 30810 2 14 697 LEU . 30810 2 15 698 LEU . 30810 2 16 699 SER . 30810 2 17 700 VAL . 30810 2 18 701 MET . 30810 2 19 702 GLY . 30810 2 20 703 ALA . 30810 2 21 704 ILE . 30810 2 22 705 LEU . 30810 2 23 706 LEU . 30810 2 24 707 ILE . 30810 2 25 708 GLY . 30810 2 26 709 LEU . 30810 2 27 710 ALA . 30810 2 28 711 ALA . 30810 2 29 712 LEU . 30810 2 30 713 LEU . 30810 2 31 714 ILE . 30810 2 32 715 TRP . 30810 2 33 716 LYS . 30810 2 34 717 LEU . 30810 2 35 718 LEU . 30810 2 36 719 ILE . 30810 2 37 720 THR . 30810 2 38 721 ILE . 30810 2 39 722 HIS . 30810 2 40 723 ASP . 30810 2 41 724 ARG . 30810 2 42 725 LYS . 30810 2 43 726 GLU . 30810 2 44 727 PHE . 30810 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 30810 2 . GLU 2 2 30810 2 . SER 3 3 30810 2 . PRO 4 4 30810 2 . LYS 5 5 30810 2 . CYS 6 6 30810 2 . GLY 7 7 30810 2 . PRO 8 8 30810 2 . ASP 9 9 30810 2 . ILE 10 10 30810 2 . LEU 11 11 30810 2 . VAL 12 12 30810 2 . VAL 13 13 30810 2 . LEU 14 14 30810 2 . LEU 15 15 30810 2 . SER 16 16 30810 2 . VAL 17 17 30810 2 . MET 18 18 30810 2 . GLY 19 19 30810 2 . ALA 20 20 30810 2 . ILE 21 21 30810 2 . LEU 22 22 30810 2 . LEU 23 23 30810 2 . ILE 24 24 30810 2 . GLY 25 25 30810 2 . LEU 26 26 30810 2 . ALA 27 27 30810 2 . ALA 28 28 30810 2 . LEU 29 29 30810 2 . LEU 30 30 30810 2 . ILE 31 31 30810 2 . TRP 32 32 30810 2 . LYS 33 33 30810 2 . LEU 34 34 30810 2 . LEU 35 35 30810 2 . ILE 36 36 30810 2 . THR 37 37 30810 2 . ILE 38 38 30810 2 . HIS 39 39 30810 2 . ASP 40 40 30810 2 . ARG 41 41 30810 2 . LYS 42 42 30810 2 . GLU 43 43 30810 2 . PHE 44 44 30810 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 30810 _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 . . . . . . . . . . . 'ITGA2B, GP2B, ITGAB' . 30810 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'ITGB3, GP3A' . 30810 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 30810 _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 . . . . . . . . . . 30810 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30810 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30810 _Sample.ID 1 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.8 mM [U-100% 13C; U-100% 15N; U-80% 2H] transmembrane complex, 93% H2O/7% D2O' _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-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 0.8 . . mM . . . . 30810 1 2 entity_2 '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 2 $entity_2 . . 0.8 . . mM . . . . 30810 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30810 _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' 25 . mM 30810 1 pH 7.4 . pH 30810 1 pressure 1 . atm 30810 1 temperature 313.2 . K 30810 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30810 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30810 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30810 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30810 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30810 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30810 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30810 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30810 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30810 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30810 _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 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 30810 _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 . 700 . . . 30810 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 30810 _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 . . . . . . . . . . . . . . . . . 30810 1 2 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30810 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30810 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 30810 _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 water protons . . . . ppm 4.628 internal indirect 0.251449530 . . . . . 30810 1 H 1 water protons . . . . ppm 4.628 internal direct 1.0 . . . . . 30810 1 N 15 water protons . . . . ppm 4.628 internal indirect 0.101329118 . . . . . 30810 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 30810 _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' . . . 30810 1 2 '3D HNCACB' . . . 30810 1 3 '3D HNCA' . . . 30810 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 LEU H H 1 8.362 0.020 . 1 . . . . A 958 LEU H . 30810 1 2 . 1 . 1 3 3 LEU CA C 13 55.283 0.3 . 1 . . . . A 958 LEU CA . 30810 1 3 . 1 . 1 3 3 LEU CB C 13 40.655 0.3 . 1 . . . . A 958 LEU CB . 30810 1 4 . 1 . 1 3 3 LEU N N 15 120.618 0.3 . 1 . . . . A 958 LEU N . 30810 1 5 . 1 . 1 4 4 GLU H H 1 8.292 0.020 . 1 . . . . A 959 GLU H . 30810 1 6 . 1 . 1 4 4 GLU CA C 13 56.278 0.3 . 1 . . . . A 959 GLU CA . 30810 1 7 . 1 . 1 4 4 GLU CB C 13 29.133 0.3 . 1 . . . . A 959 GLU CB . 30810 1 8 . 1 . 1 4 4 GLU N N 15 121.205 0.3 . 1 . . . . A 959 GLU N . 30810 1 9 . 1 . 1 5 5 GLU H H 1 8.208 0.020 . 1 . . . . A 960 GLU H . 30810 1 10 . 1 . 1 5 5 GLU CA C 13 56.356 0.3 . 1 . . . . A 960 GLU CA . 30810 1 11 . 1 . 1 5 5 GLU CB C 13 29.343 0.3 . 1 . . . . A 960 GLU CB . 30810 1 12 . 1 . 1 5 5 GLU N N 15 121.124 0.3 . 1 . . . . A 960 GLU N . 30810 1 13 . 1 . 1 6 6 ARG H H 1 8.204 0.020 . 1 . . . . A 961 ARG H . 30810 1 14 . 1 . 1 6 6 ARG CA C 13 56.330 0.3 . 1 . . . . A 961 ARG CA . 30810 1 15 . 1 . 1 6 6 ARG CB C 13 29.395 0.3 . 1 . . . . A 961 ARG CB . 30810 1 16 . 1 . 1 6 6 ARG N N 15 122.713 0.3 . 1 . . . . A 961 ARG N . 30810 1 17 . 1 . 1 8 8 GLY H H 1 8.198 0.020 . 1 . . . . A 963 GLY H . 30810 1 18 . 1 . 1 8 8 GLY CA C 13 44.217 0.3 . 1 . . . . A 963 GLY CA . 30810 1 19 . 1 . 1 8 8 GLY N N 15 110.397 0.3 . 1 . . . . A 963 GLY N . 30810 1 20 . 1 . 1 9 9 ILE H H 1 8.256 0.020 . 1 . . . . A 964 ILE H . 30810 1 21 . 1 . 1 9 9 ILE CA C 13 56.906 0.3 . 1 . . . . A 964 ILE CA . 30810 1 22 . 1 . 1 9 9 ILE CB C 13 37.356 0.3 . 1 . . . . A 964 ILE CB . 30810 1 23 . 1 . 1 9 9 ILE N N 15 122.243 0.3 . 1 . . . . A 964 ILE N . 30810 1 24 . 1 . 1 10 10 PRO CA C 13 61.541 0.3 . 1 . . . . A 965 PRO CA . 30810 1 25 . 1 . 1 10 10 PRO CB C 13 31.490 0.3 . 1 . . . . A 965 PRO CB . 30810 1 26 . 1 . 1 11 11 ILE H H 1 8.766 0.020 . 1 . . . . A 966 ILE H . 30810 1 27 . 1 . 1 11 11 ILE CA C 13 63.165 0.3 . 1 . . . . A 966 ILE CA . 30810 1 28 . 1 . 1 11 11 ILE CB C 13 36.360 0.3 . 1 . . . . A 966 ILE CB . 30810 1 29 . 1 . 1 11 11 ILE N N 15 123.834 0.3 . 1 . . . . A 966 ILE N . 30810 1 30 . 1 . 1 12 12 TRP H H 1 8.177 0.020 . 1 . . . . A 967 TRP H . 30810 1 31 . 1 . 1 12 12 TRP CA C 13 59.289 0.3 . 1 . . . . A 967 TRP CA . 30810 1 32 . 1 . 1 12 12 TRP CB C 13 27.510 0.3 . 1 . . . . A 967 TRP CB . 30810 1 33 . 1 . 1 12 12 TRP N N 15 117.797 0.3 . 1 . . . . A 967 TRP N . 30810 1 34 . 1 . 1 13 13 VAL H H 1 6.572 0.020 . 1 . . . . A 968 VAL H . 30810 1 35 . 1 . 1 13 13 VAL HB H 1 1.733 0.020 . 1 . . . . A 968 VAL HB . 30810 1 36 . 1 . 1 13 13 VAL HG11 H 1 0.634 0.020 . 1 . . . . A 968 VAL HG11 . 30810 1 37 . 1 . 1 13 13 VAL HG12 H 1 0.634 0.020 . 1 . . . . A 968 VAL HG12 . 30810 1 38 . 1 . 1 13 13 VAL HG13 H 1 0.634 0.020 . 1 . . . . A 968 VAL HG13 . 30810 1 39 . 1 . 1 13 13 VAL HG21 H 1 0.976 0.020 . 1 . . . . A 968 VAL HG21 . 30810 1 40 . 1 . 1 13 13 VAL HG22 H 1 0.976 0.020 . 1 . . . . A 968 VAL HG22 . 30810 1 41 . 1 . 1 13 13 VAL HG23 H 1 0.976 0.020 . 1 . . . . A 968 VAL HG23 . 30810 1 42 . 1 . 1 13 13 VAL CA C 13 65.574 0.3 . 1 . . . . A 968 VAL CA . 30810 1 43 . 1 . 1 13 13 VAL CB C 13 29.866 0.3 . 1 . . . . A 968 VAL CB . 30810 1 44 . 1 . 1 13 13 VAL N N 15 121.495 0.3 . 1 . . . . A 968 VAL N . 30810 1 45 . 1 . 1 14 14 VAL H H 1 6.923 0.020 . 1 . . . . A 969 VAL H . 30810 1 46 . 1 . 1 14 14 VAL CA C 13 65.970 0.3 . 1 . . . . A 969 VAL CA . 30810 1 47 . 1 . 1 14 14 VAL CB C 13 30.297 0.3 . 1 . . . . A 969 VAL CB . 30810 1 48 . 1 . 1 14 14 VAL N N 15 118.857 0.3 . 1 . . . . A 969 VAL N . 30810 1 49 . 1 . 1 15 15 LEU H H 1 7.853 0.020 . 1 . . . . A 970 LEU H . 30810 1 50 . 1 . 1 15 15 LEU CA C 13 58.029 0.3 . 1 . . . . A 970 LEU CA . 30810 1 51 . 1 . 1 15 15 LEU CB C 13 40.279 0.3 . 1 . . . . A 970 LEU CB . 30810 1 52 . 1 . 1 15 15 LEU N N 15 117.668 0.3 . 1 . . . . A 970 LEU N . 30810 1 53 . 1 . 1 16 16 VAL H H 1 8.472 0.020 . 1 . . . . A 971 VAL H . 30810 1 54 . 1 . 1 16 16 VAL CA C 13 66.621 0.3 . 1 . . . . A 971 VAL CA . 30810 1 55 . 1 . 1 16 16 VAL CB C 13 29.971 0.3 . 1 . . . . A 971 VAL CB . 30810 1 56 . 1 . 1 16 16 VAL N N 15 118.414 0.3 . 1 . . . . A 971 VAL N . 30810 1 57 . 1 . 1 17 17 GLY H H 1 8.263 0.020 . 1 . . . . A 972 GLY H . 30810 1 58 . 1 . 1 17 17 GLY HA2 H 1 3.786 0.020 . 2 . . . . A 972 GLY HA2 . 30810 1 59 . 1 . 1 17 17 GLY HA3 H 1 3.552 0.020 . 2 . . . . A 972 GLY HA3 . 30810 1 60 . 1 . 1 17 17 GLY CA C 13 47.118 0.3 . 1 . . . . A 972 GLY CA . 30810 1 61 . 1 . 1 17 17 GLY N N 15 108.479 0.3 . 1 . . . . A 972 GLY N . 30810 1 62 . 1 . 1 18 18 VAL H H 1 8.396 0.020 . 1 . . . . A 973 VAL H . 30810 1 63 . 1 . 1 18 18 VAL CA C 13 65.816 0.3 . 1 . . . . A 973 VAL CA . 30810 1 64 . 1 . 1 18 18 VAL CB C 13 30.238 0.3 . 1 . . . . A 973 VAL CB . 30810 1 65 . 1 . 1 18 18 VAL N N 15 122.704 0.3 . 1 . . . . A 973 VAL N . 30810 1 66 . 1 . 1 19 19 LEU H H 1 8.172 0.020 . 1 . . . . A 974 LEU H . 30810 1 67 . 1 . 1 19 19 LEU CA C 13 57.889 0.3 . 1 . . . . A 974 LEU CA . 30810 1 68 . 1 . 1 19 19 LEU CB C 13 40.342 0.3 . 1 . . . . A 974 LEU CB . 30810 1 69 . 1 . 1 19 19 LEU N N 15 119.294 0.3 . 1 . . . . A 974 LEU N . 30810 1 70 . 1 . 1 20 20 GLY H H 1 9.083 0.020 . 1 . . . . A 975 GLY H . 30810 1 71 . 1 . 1 20 20 GLY CA C 13 47.019 0.3 . 1 . . . . A 975 GLY CA . 30810 1 72 . 1 . 1 20 20 GLY N N 15 105.840 0.3 . 1 . . . . A 975 GLY N . 30810 1 73 . 1 . 1 21 21 GLY H H 1 8.560 0.020 . 1 . . . . A 976 GLY H . 30810 1 74 . 1 . 1 21 21 GLY CA C 13 47.244 0.3 . 1 . . . . A 976 GLY CA . 30810 1 75 . 1 . 1 21 21 GLY N N 15 109.223 0.3 . 1 . . . . A 976 GLY N . 30810 1 76 . 1 . 1 22 22 LEU H H 1 8.499 0.020 . 1 . . . . A 977 LEU H . 30810 1 77 . 1 . 1 22 22 LEU CA C 13 57.378 0.3 . 1 . . . . A 977 LEU CA . 30810 1 78 . 1 . 1 22 22 LEU CB C 13 40.617 0.3 . 1 . . . . A 977 LEU CB . 30810 1 79 . 1 . 1 22 22 LEU N N 15 120.878 0.3 . 1 . . . . A 977 LEU N . 30810 1 80 . 1 . 1 23 23 LEU H H 1 8.496 0.020 . 1 . . . . A 978 LEU H . 30810 1 81 . 1 . 1 23 23 LEU CA C 13 58.146 0.3 . 1 . . . . A 978 LEU CA . 30810 1 82 . 1 . 1 23 23 LEU CB C 13 40.454 0.3 . 1 . . . . A 978 LEU CB . 30810 1 83 . 1 . 1 23 23 LEU N N 15 123.099 0.3 . 1 . . . . A 978 LEU N . 30810 1 84 . 1 . 1 24 24 LEU H H 1 8.127 0.020 . 1 . . . . A 979 LEU H . 30810 1 85 . 1 . 1 24 24 LEU CA C 13 57.801 0.3 . 1 . . . . A 979 LEU CA . 30810 1 86 . 1 . 1 24 24 LEU CB C 13 40.707 0.3 . 1 . . . . A 979 LEU CB . 30810 1 87 . 1 . 1 24 24 LEU N N 15 118.426 0.3 . 1 . . . . A 979 LEU N . 30810 1 88 . 1 . 1 25 25 LEU H H 1 8.386 0.020 . 1 . . . . A 980 LEU H . 30810 1 89 . 1 . 1 25 25 LEU HA H 1 3.948 0.020 . 1 . . . . A 980 LEU HA . 30810 1 90 . 1 . 1 25 25 LEU HB2 H 1 1.832 0.020 . 1 . . . . A 980 LEU HB2 . 30810 1 91 . 1 . 1 25 25 LEU HB3 H 1 1.832 0.020 . 1 . . . . A 980 LEU HB3 . 30810 1 92 . 1 . 1 25 25 LEU HG H 1 1.624 0.020 . 1 . . . . A 980 LEU HG . 30810 1 93 . 1 . 1 25 25 LEU CA C 13 57.168 0.3 . 1 . . . . A 980 LEU CA . 30810 1 94 . 1 . 1 25 25 LEU CB C 13 40.760 0.3 . 1 . . . . A 980 LEU CB . 30810 1 95 . 1 . 1 25 25 LEU N N 15 118.683 0.3 . 1 . . . . A 980 LEU N . 30810 1 96 . 1 . 1 26 26 THR H H 1 8.062 0.020 . 1 . . . . A 981 THR H . 30810 1 97 . 1 . 1 26 26 THR HG1 H 1 4.128 0.020 . 1 . . . . A 981 THR HG1 . 30810 1 98 . 1 . 1 26 26 THR CA C 13 68.119 0.3 . 1 . . . . A 981 THR CA . 30810 1 99 . 1 . 1 26 26 THR CB C 13 67.074 0.3 . 1 . . . . A 981 THR CB . 30810 1 100 . 1 . 1 26 26 THR N N 15 116.689 0.3 . 1 . . . . A 981 THR N . 30810 1 101 . 1 . 1 27 27 ILE H H 1 7.670 0.020 . 1 . . . . A 982 ILE H . 30810 1 102 . 1 . 1 27 27 ILE CA C 13 64.984 0.3 . 1 . . . . A 982 ILE CA . 30810 1 103 . 1 . 1 27 27 ILE CB C 13 36.269 0.3 . 1 . . . . A 982 ILE CB . 30810 1 104 . 1 . 1 27 27 ILE N N 15 120.051 0.3 . 1 . . . . A 982 ILE N . 30810 1 105 . 1 . 1 28 28 LEU H H 1 7.991 0.020 . 1 . . . . A 983 LEU H . 30810 1 106 . 1 . 1 28 28 LEU HB2 H 1 1.624 0.020 . 1 . . . . A 983 LEU HB2 . 30810 1 107 . 1 . 1 28 28 LEU HB3 H 1 1.624 0.020 . 1 . . . . A 983 LEU HB3 . 30810 1 108 . 1 . 1 28 28 LEU CA C 13 57.991 0.3 . 1 . . . . A 983 LEU CA . 30810 1 109 . 1 . 1 28 28 LEU CB C 13 40.445 0.3 . 1 . . . . A 983 LEU CB . 30810 1 110 . 1 . 1 28 28 LEU N N 15 119.805 0.3 . 1 . . . . A 983 LEU N . 30810 1 111 . 1 . 1 29 29 VAL H H 1 8.774 0.020 . 1 . . . . A 984 VAL H . 30810 1 112 . 1 . 1 29 29 VAL CA C 13 66.813 0.3 . 1 . . . . A 984 VAL CA . 30810 1 113 . 1 . 1 29 29 VAL CB C 13 30.238 0.3 . 1 . . . . A 984 VAL CB . 30810 1 114 . 1 . 1 29 29 VAL N N 15 119.196 0.3 . 1 . . . . A 984 VAL N . 30810 1 115 . 1 . 1 30 30 LEU H H 1 8.322 0.020 . 1 . . . . A 985 LEU H . 30810 1 116 . 1 . 1 30 30 LEU CA C 13 58.088 0.3 . 1 . . . . A 985 LEU CA . 30810 1 117 . 1 . 1 30 30 LEU CB C 13 40.655 0.3 . 1 . . . . A 985 LEU CB . 30810 1 118 . 1 . 1 30 30 LEU N N 15 120.898 0.3 . 1 . . . . A 985 LEU N . 30810 1 119 . 1 . 1 31 31 ALA H H 1 8.318 0.020 . 1 . . . . A 986 ALA H . 30810 1 120 . 1 . 1 31 31 ALA CA C 13 55.163 0.3 . 1 . . . . A 986 ALA CA . 30810 1 121 . 1 . 1 31 31 ALA CB C 13 17.210 0.3 . 1 . . . . A 986 ALA CB . 30810 1 122 . 1 . 1 31 31 ALA N N 15 121.776 0.3 . 1 . . . . A 986 ALA N . 30810 1 123 . 1 . 1 32 32 MET H H 1 8.637 0.020 . 1 . . . . A 987 MET H . 30810 1 124 . 1 . 1 32 32 MET CA C 13 58.502 0.3 . 1 . . . . A 987 MET CA . 30810 1 125 . 1 . 1 32 32 MET CB C 13 32.340 0.3 . 1 . . . . A 987 MET CB . 30810 1 126 . 1 . 1 32 32 MET N N 15 116.395 0.3 . 1 . . . . A 987 MET N . 30810 1 127 . 1 . 1 33 33 TRP H H 1 9.280 0.020 . 1 . . . . A 988 TRP H . 30810 1 128 . 1 . 1 33 33 TRP CA C 13 60.026 0.3 . 1 . . . . A 988 TRP CA . 30810 1 129 . 1 . 1 33 33 TRP CB C 13 27.611 0.3 . 1 . . . . A 988 TRP CB . 30810 1 130 . 1 . 1 33 33 TRP N N 15 122.293 0.3 . 1 . . . . A 988 TRP N . 30810 1 131 . 1 . 1 34 34 LYS H H 1 8.413 0.020 . 1 . . . . A 989 LYS H . 30810 1 132 . 1 . 1 34 34 LYS CA C 13 57.940 0.3 . 1 . . . . A 989 LYS CA . 30810 1 133 . 1 . 1 34 34 LYS CB C 13 31.019 0.3 . 1 . . . . A 989 LYS CB . 30810 1 134 . 1 . 1 34 34 LYS N N 15 121.492 0.3 . 1 . . . . A 989 LYS N . 30810 1 135 . 1 . 1 35 35 VAL H H 1 7.577 0.020 . 1 . . . . A 990 VAL H . 30810 1 136 . 1 . 1 35 35 VAL CA C 13 61.161 0.3 . 1 . . . . A 990 VAL CA . 30810 1 137 . 1 . 1 35 35 VAL CB C 13 30.530 0.3 . 1 . . . . A 990 VAL CB . 30810 1 138 . 1 . 1 35 35 VAL N N 15 110.015 0.3 . 1 . . . . A 990 VAL N . 30810 1 139 . 1 . 1 36 36 GLY H H 1 7.534 0.020 . 1 . . . . A 991 GLY H . 30810 1 140 . 1 . 1 36 36 GLY CA C 13 45.644 0.3 . 1 . . . . A 991 GLY CA . 30810 1 141 . 1 . 1 36 36 GLY N N 15 107.160 0.3 . 1 . . . . A 991 GLY N . 30810 1 142 . 1 . 1 37 37 PHE H H 1 8.248 0.020 . 1 . . . . A 992 PHE H . 30810 1 143 . 1 . 1 37 37 PHE CA C 13 61.033 0.3 . 1 . . . . A 992 PHE CA . 30810 1 144 . 1 . 1 37 37 PHE CB C 13 40.550 0.3 . 1 . . . . A 992 PHE CB . 30810 1 145 . 1 . 1 37 37 PHE N N 15 120.961 0.3 . 1 . . . . A 992 PHE N . 30810 1 146 . 1 . 1 38 38 PHE H H 1 8.455 0.020 . 1 . . . . A 993 PHE H . 30810 1 147 . 1 . 1 38 38 PHE HE1 H 1 7.091 0.020 . 1 . . . . A 993 PHE HE1 . 30810 1 148 . 1 . 1 38 38 PHE HE2 H 1 7.091 0.020 . 1 . . . . A 993 PHE HE2 . 30810 1 149 . 1 . 1 38 38 PHE CA C 13 57.464 0.3 . 1 . . . . A 993 PHE CA . 30810 1 150 . 1 . 1 38 38 PHE CB C 13 37.769 0.3 . 1 . . . . A 993 PHE CB . 30810 1 151 . 1 . 1 38 38 PHE N N 15 111.983 0.3 . 1 . . . . A 993 PHE N . 30810 1 152 . 1 . 1 39 39 LYS H H 1 7.078 0.020 . 1 . . . . A 994 LYS H . 30810 1 153 . 1 . 1 39 39 LYS CA C 13 56.678 0.3 . 1 . . . . A 994 LYS CA . 30810 1 154 . 1 . 1 39 39 LYS CB C 13 31.961 0.3 . 1 . . . . A 994 LYS CB . 30810 1 155 . 1 . 1 39 39 LYS N N 15 120.235 0.3 . 1 . . . . A 994 LYS N . 30810 1 156 . 1 . 1 40 40 ARG H H 1 8.425 0.020 . 1 . . . . A 995 ARG H . 30810 1 157 . 1 . 1 40 40 ARG CA C 13 54.386 0.3 . 1 . . . . A 995 ARG CA . 30810 1 158 . 1 . 1 40 40 ARG CB C 13 31.385 0.3 . 1 . . . . A 995 ARG CB . 30810 1 159 . 1 . 1 40 40 ARG N N 15 123.257 0.3 . 1 . . . . A 995 ARG N . 30810 1 160 . 2 . 2 7 7 GLY H H 1 8.449 0.020 . 1 . . . . B 690 GLY H . 30810 1 161 . 2 . 2 7 7 GLY CA C 13 46.230 0.3 . 1 . . . . B 690 GLY CA . 30810 1 162 . 2 . 2 7 7 GLY N N 15 110.103 0.3 . 1 . . . . B 690 GLY N . 30810 1 163 . 2 . 2 8 8 PRO CA C 13 63.688 0.3 . 1 . . . . B 691 PRO CA . 30810 1 164 . 2 . 2 8 8 PRO CB C 13 30.914 0.3 . 1 . . . . B 691 PRO CB . 30810 1 165 . 2 . 2 9 9 ASP H H 1 8.149 0.020 . 1 . . . . B 692 ASP H . 30810 1 166 . 2 . 2 9 9 ASP CA C 13 55.597 0.3 . 1 . . . . B 692 ASP CA . 30810 1 167 . 2 . 2 9 9 ASP CB C 13 40.445 0.3 . 1 . . . . B 692 ASP CB . 30810 1 168 . 2 . 2 9 9 ASP N N 15 118.879 0.3 . 1 . . . . B 692 ASP N . 30810 1 169 . 2 . 2 10 10 ILE H H 1 8.248 0.020 . 1 . . . . B 693 ILE H . 30810 1 170 . 2 . 2 10 10 ILE CA C 13 64.448 0.3 . 1 . . . . B 693 ILE CA . 30810 1 171 . 2 . 2 10 10 ILE CB C 13 36.518 0.3 . 1 . . . . B 693 ILE CB . 30810 1 172 . 2 . 2 10 10 ILE N N 15 121.198 0.3 . 1 . . . . B 693 ILE N . 30810 1 173 . 2 . 2 11 11 LEU H H 1 8.281 0.020 . 1 . . . . B 694 LEU H . 30810 1 174 . 2 . 2 11 11 LEU CA C 13 57.639 0.3 . 1 . . . . B 694 LEU CA . 30810 1 175 . 2 . 2 11 11 LEU CB C 13 40.445 0.3 . 1 . . . . B 694 LEU CB . 30810 1 176 . 2 . 2 11 11 LEU N N 15 120.624 0.3 . 1 . . . . B 694 LEU N . 30810 1 177 . 2 . 2 12 12 VAL H H 1 7.853 0.020 . 1 . . . . B 695 VAL H . 30810 1 178 . 2 . 2 12 12 VAL CA C 13 66.542 0.3 . 1 . . . . B 695 VAL CA . 30810 1 179 . 2 . 2 12 12 VAL CB C 13 30.603 0.3 . 1 . . . . B 695 VAL CB . 30810 1 180 . 2 . 2 12 12 VAL N N 15 118.330 0.3 . 1 . . . . B 695 VAL N . 30810 1 181 . 2 . 2 13 13 VAL H H 1 7.923 0.020 . 1 . . . . B 696 VAL H . 30810 1 182 . 2 . 2 13 13 VAL CA C 13 66.971 0.3 . 1 . . . . B 696 VAL CA . 30810 1 183 . 2 . 2 13 13 VAL CB C 13 30.540 0.3 . 1 . . . . B 696 VAL CB . 30810 1 184 . 2 . 2 13 13 VAL N N 15 122.113 0.3 . 1 . . . . B 696 VAL N . 30810 1 185 . 2 . 2 14 14 LEU H H 1 8.327 0.020 . 1 . . . . B 697 LEU H . 30810 1 186 . 2 . 2 14 14 LEU HA H 1 3.759 0.020 . 1 . . . . B 697 LEU HA . 30810 1 187 . 2 . 2 14 14 LEU HB2 H 1 2.084 0.020 . 2 . . . . B 697 LEU HB2 . 30810 1 188 . 2 . 2 14 14 LEU HB3 H 1 1.877 0.020 . 2 . . . . B 697 LEU HB3 . 30810 1 189 . 2 . 2 14 14 LEU HG H 1 1.724 0.020 . 1 . . . . B 697 LEU HG . 30810 1 190 . 2 . 2 14 14 LEU CA C 13 58.818 0.3 . 1 . . . . B 697 LEU CA . 30810 1 191 . 2 . 2 14 14 LEU CB C 13 41.336 0.3 . 1 . . . . B 697 LEU CB . 30810 1 192 . 2 . 2 14 14 LEU N N 15 119.937 0.3 . 1 . . . . B 697 LEU N . 30810 1 193 . 2 . 2 15 15 LEU H H 1 8.378 0.020 . 1 . . . . B 698 LEU H . 30810 1 194 . 2 . 2 15 15 LEU CA C 13 57.378 0.3 . 1 . . . . B 698 LEU CA . 30810 1 195 . 2 . 2 15 15 LEU CB C 13 40.864 0.3 . 1 . . . . B 698 LEU CB . 30810 1 196 . 2 . 2 15 15 LEU N N 15 116.034 0.3 . 1 . . . . B 698 LEU N . 30810 1 197 . 2 . 2 16 16 SER H H 1 8.164 0.020 . 1 . . . . B 699 SER H . 30810 1 198 . 2 . 2 16 16 SER HG H 1 4.047 0.020 . 1 . . . . B 699 SER HG . 30810 1 199 . 2 . 2 16 16 SER CA C 13 63.059 0.3 . 1 . . . . B 699 SER CA . 30810 1 200 . 2 . 2 16 16 SER CB C 13 62.210 0.3 . 1 . . . . B 699 SER CB . 30810 1 201 . 2 . 2 16 16 SER N N 15 116.199 0.3 . 1 . . . . B 699 SER N . 30810 1 202 . 2 . 2 17 17 VAL H H 1 8.216 0.020 . 1 . . . . B 700 VAL H . 30810 1 203 . 2 . 2 17 17 VAL CA C 13 66.595 0.3 . 1 . . . . B 700 VAL CA . 30810 1 204 . 2 . 2 17 17 VAL CB C 13 30.914 0.3 . 1 . . . . B 700 VAL CB . 30810 1 205 . 2 . 2 17 17 VAL N N 15 121.542 0.3 . 1 . . . . B 700 VAL N . 30810 1 206 . 2 . 2 18 18 MET H H 1 7.925 0.020 . 1 . . . . B 701 MET H . 30810 1 207 . 2 . 2 18 18 MET HA H 1 3.813 0.020 . 1 . . . . B 701 MET HA . 30810 1 208 . 2 . 2 18 18 MET HB3 H 1 2.228 0.020 . 1 . . . . B 701 MET HB3 . 30810 1 209 . 2 . 2 18 18 MET HG2 H 1 2.876 0.020 . 2 . . . . B 701 MET HG2 . 30810 1 210 . 2 . 2 18 18 MET HG3 H 1 2.723 0.020 . 2 . . . . B 701 MET HG3 . 30810 1 211 . 2 . 2 18 18 MET HE1 H 1 1.895 0.020 . 1 . . . . B 701 MET HE1 . 30810 1 212 . 2 . 2 18 18 MET HE2 H 1 1.895 0.020 . 1 . . . . B 701 MET HE2 . 30810 1 213 . 2 . 2 18 18 MET HE3 H 1 1.895 0.020 . 1 . . . . B 701 MET HE3 . 30810 1 214 . 2 . 2 18 18 MET CA C 13 59.970 0.3 . 1 . . . . B 701 MET CA . 30810 1 215 . 2 . 2 18 18 MET CB C 13 33.031 0.3 . 1 . . . . B 701 MET CB . 30810 1 216 . 2 . 2 18 18 MET N N 15 116.921 0.3 . 1 . . . . B 701 MET N . 30810 1 217 . 2 . 2 19 19 GLY H H 1 8.711 0.020 . 1 . . . . B 702 GLY H . 30810 1 218 . 2 . 2 19 19 GLY CA C 13 46.612 0.3 . 1 . . . . B 702 GLY CA . 30810 1 219 . 2 . 2 19 19 GLY N N 15 104.700 0.3 . 1 . . . . B 702 GLY N . 30810 1 220 . 2 . 2 20 20 ALA H H 1 8.385 0.020 . 1 . . . . B 703 ALA H . 30810 1 221 . 2 . 2 20 20 ALA CA C 13 55.267 0.3 . 1 . . . . B 703 ALA CA . 30810 1 222 . 2 . 2 20 20 ALA CB C 13 17.271 0.3 . 1 . . . . B 703 ALA CB . 30810 1 223 . 2 . 2 20 20 ALA N N 15 123.509 0.3 . 1 . . . . B 703 ALA N . 30810 1 224 . 2 . 2 21 21 ILE H H 1 7.675 0.020 . 1 . . . . B 704 ILE H . 30810 1 225 . 2 . 2 21 21 ILE HB H 1 1.733 0.020 . 1 . . . . B 704 ILE HB . 30810 1 226 . 2 . 2 21 21 ILE HG13 H 1 1.462 0.020 . 1 . . . . B 704 ILE HG13 . 30810 1 227 . 2 . 2 21 21 ILE CA C 13 63.680 0.3 . 1 . . . . B 704 ILE CA . 30810 1 228 . 2 . 2 21 21 ILE CB C 13 36.112 0.3 . 1 . . . . B 704 ILE CB . 30810 1 229 . 2 . 2 21 21 ILE N N 15 116.398 0.3 . 1 . . . . B 704 ILE N . 30810 1 230 . 2 . 2 22 22 LEU H H 1 7.798 0.020 . 1 . . . . B 705 LEU H . 30810 1 231 . 2 . 2 22 22 LEU CA C 13 57.770 0.3 . 1 . . . . B 705 LEU CA . 30810 1 232 . 2 . 2 22 22 LEU CB C 13 41.074 0.3 . 1 . . . . B 705 LEU CB . 30810 1 233 . 2 . 2 22 22 LEU N N 15 118.984 0.3 . 1 . . . . B 705 LEU N . 30810 1 234 . 2 . 2 23 23 LEU H H 1 8.391 0.020 . 1 . . . . B 706 LEU H . 30810 1 235 . 2 . 2 23 23 LEU CA C 13 57.820 0.3 . 1 . . . . B 706 LEU CA . 30810 1 236 . 2 . 2 23 23 LEU CB C 13 40.864 0.3 . 1 . . . . B 706 LEU CB . 30810 1 237 . 2 . 2 23 23 LEU N N 15 117.501 0.3 . 1 . . . . B 706 LEU N . 30810 1 238 . 2 . 2 24 24 ILE H H 1 8.284 0.020 . 1 . . . . B 707 ILE H . 30810 1 239 . 2 . 2 24 24 ILE CA C 13 64.788 0.3 . 1 . . . . B 707 ILE CA . 30810 1 240 . 2 . 2 24 24 ILE CB C 13 36.425 0.3 . 1 . . . . B 707 ILE CB . 30810 1 241 . 2 . 2 24 24 ILE N N 15 118.489 0.3 . 1 . . . . B 707 ILE N . 30810 1 242 . 2 . 2 25 25 GLY H H 1 8.329 0.020 . 1 . . . . B 708 GLY H . 30810 1 243 . 2 . 2 25 25 GLY CA C 13 47.118 0.3 . 1 . . . . B 708 GLY CA . 30810 1 244 . 2 . 2 25 25 GLY N N 15 106.140 0.3 . 1 . . . . B 708 GLY N . 30810 1 245 . 2 . 2 26 26 LEU H H 1 8.581 0.020 . 1 . . . . B 709 LEU H . 30810 1 246 . 2 . 2 26 26 LEU CA C 13 57.614 0.3 . 1 . . . . B 709 LEU CA . 30810 1 247 . 2 . 2 26 26 LEU CB C 13 40.742 0.3 . 1 . . . . B 709 LEU CB . 30810 1 248 . 2 . 2 26 26 LEU N N 15 120.913 0.3 . 1 . . . . B 709 LEU N . 30810 1 249 . 2 . 2 27 27 ALA H H 1 8.498 0.020 . 1 . . . . B 710 ALA H . 30810 1 250 . 2 . 2 27 27 ALA CA C 13 55.298 0.3 . 1 . . . . B 710 ALA CA . 30810 1 251 . 2 . 2 27 27 ALA CB C 13 16.833 0.3 . 1 . . . . B 710 ALA CB . 30810 1 252 . 2 . 2 27 27 ALA N N 15 120.458 0.3 . 1 . . . . B 710 ALA N . 30810 1 253 . 2 . 2 28 28 ALA H H 1 8.236 0.020 . 1 . . . . B 711 ALA H . 30810 1 254 . 2 . 2 28 28 ALA CA C 13 55.267 0.3 . 1 . . . . B 711 ALA CA . 30810 1 255 . 2 . 2 28 28 ALA CB C 13 17.021 0.3 . 1 . . . . B 711 ALA CB . 30810 1 256 . 2 . 2 28 28 ALA N N 15 118.670 0.3 . 1 . . . . B 711 ALA N . 30810 1 257 . 2 . 2 29 29 LEU H H 1 8.039 0.020 . 1 . . . . B 712 LEU H . 30810 1 258 . 2 . 2 29 29 LEU CA C 13 57.976 0.3 . 1 . . . . B 712 LEU CA . 30810 1 259 . 2 . 2 29 29 LEU CB C 13 41.073 0.3 . 1 . . . . B 712 LEU CB . 30810 1 260 . 2 . 2 29 29 LEU N N 15 117.186 0.3 . 1 . . . . B 712 LEU N . 30810 1 261 . 2 . 2 30 30 LEU H H 1 8.461 0.020 . 1 . . . . B 713 LEU H . 30810 1 262 . 2 . 2 30 30 LEU CA C 13 57.849 0.3 . 1 . . . . B 713 LEU CA . 30810 1 263 . 2 . 2 30 30 LEU CB C 13 40.445 0.3 . 1 . . . . B 713 LEU CB . 30810 1 264 . 2 . 2 30 30 LEU N N 15 118.986 0.3 . 1 . . . . B 713 LEU N . 30810 1 265 . 2 . 2 31 31 ILE H H 1 8.534 0.020 . 1 . . . . B 714 ILE H . 30810 1 266 . 2 . 2 31 31 ILE CA C 13 65.078 0.3 . 1 . . . . B 714 ILE CA . 30810 1 267 . 2 . 2 31 31 ILE CB C 13 36.112 0.3 . 1 . . . . B 714 ILE CB . 30810 1 268 . 2 . 2 31 31 ILE N N 15 119.811 0.3 . 1 . . . . B 714 ILE N . 30810 1 269 . 2 . 2 32 32 TRP H H 1 8.574 0.020 . 1 . . . . B 715 TRP H . 30810 1 270 . 2 . 2 32 32 TRP CA C 13 62.117 0.3 . 1 . . . . B 715 TRP CA . 30810 1 271 . 2 . 2 32 32 TRP CB C 13 27.667 0.3 . 1 . . . . B 715 TRP CB . 30810 1 272 . 2 . 2 32 32 TRP N N 15 120.832 0.3 . 1 . . . . B 715 TRP N . 30810 1 273 . 2 . 2 33 33 LYS H H 1 8.288 0.020 . 1 . . . . B 716 LYS H . 30810 1 274 . 2 . 2 33 33 LYS CA C 13 56.472 0.3 . 1 . . . . B 716 LYS CA . 30810 1 275 . 2 . 2 33 33 LYS CB C 13 31.280 0.3 . 1 . . . . B 716 LYS CB . 30810 1 276 . 2 . 2 33 33 LYS N N 15 117.703 0.3 . 1 . . . . B 716 LYS N . 30810 1 277 . 2 . 2 34 34 LEU H H 1 8.448 0.020 . 1 . . . . B 717 LEU H . 30810 1 278 . 2 . 2 34 34 LEU CA C 13 58.084 0.3 . 1 . . . . B 717 LEU CA . 30810 1 279 . 2 . 2 34 34 LEU CB C 13 40.930 0.3 . 1 . . . . B 717 LEU CB . 30810 1 280 . 2 . 2 34 34 LEU N N 15 122.578 0.3 . 1 . . . . B 717 LEU N . 30810 1 281 . 2 . 2 35 35 LEU H H 1 8.265 0.020 . 1 . . . . B 718 LEU H . 30810 1 282 . 2 . 2 35 35 LEU CA C 13 57.639 0.3 . 1 . . . . B 718 LEU CA . 30810 1 283 . 2 . 2 35 35 LEU CB C 13 40.445 0.3 . 1 . . . . B 718 LEU CB . 30810 1 284 . 2 . 2 35 35 LEU N N 15 118.098 0.3 . 1 . . . . B 718 LEU N . 30810 1 285 . 2 . 2 36 36 ILE H H 1 8.394 0.020 . 1 . . . . B 719 ILE H . 30810 1 286 . 2 . 2 36 36 ILE CA C 13 62.091 0.3 . 1 . . . . B 719 ILE CA . 30810 1 287 . 2 . 2 36 36 ILE CB C 13 36.151 0.3 . 1 . . . . B 719 ILE CB . 30810 1 288 . 2 . 2 36 36 ILE N N 15 118.411 0.3 . 1 . . . . B 719 ILE N . 30810 1 289 . 2 . 2 37 37 THR H H 1 7.511 0.020 . 1 . . . . B 720 THR H . 30810 1 290 . 2 . 2 37 37 THR CA C 13 66.333 0.3 . 1 . . . . B 720 THR CA . 30810 1 291 . 2 . 2 37 37 THR CB C 13 68.030 0.3 . 1 . . . . B 720 THR CB . 30810 1 292 . 2 . 2 37 37 THR N N 15 118.258 0.3 . 1 . . . . B 720 THR N . 30810 1 293 . 2 . 2 38 38 ILE H H 1 7.683 0.020 . 1 . . . . B 721 ILE H . 30810 1 294 . 2 . 2 38 38 ILE CA C 13 64.268 0.3 . 1 . . . . B 721 ILE CA . 30810 1 295 . 2 . 2 38 38 ILE CB C 13 36.948 0.3 . 1 . . . . B 721 ILE CB . 30810 1 296 . 2 . 2 38 38 ILE N N 15 120.401 0.3 . 1 . . . . B 721 ILE N . 30810 1 297 . 2 . 2 39 39 HIS H H 1 8.100 0.020 . 1 . . . . B 722 HIS H . 30810 1 298 . 2 . 2 39 39 HIS CA C 13 55.992 0.3 . 1 . . . . B 722 HIS CA . 30810 1 299 . 2 . 2 39 39 HIS CB C 13 29.429 0.3 . 1 . . . . B 722 HIS CB . 30810 1 300 . 2 . 2 39 39 HIS N N 15 119.703 0.3 . 1 . . . . B 722 HIS N . 30810 1 301 . 2 . 2 41 41 ARG H H 1 7.544 0.020 . 1 . . . . B 724 ARG H . 30810 1 302 . 2 . 2 41 41 ARG CA C 13 56.173 0.3 . 1 . . . . B 724 ARG CA . 30810 1 303 . 2 . 2 41 41 ARG CB C 13 29.395 0.3 . 1 . . . . B 724 ARG CB . 30810 1 304 . 2 . 2 41 41 ARG N N 15 119.603 0.3 . 1 . . . . B 724 ARG N . 30810 1 305 . 2 . 2 42 42 LYS H H 1 7.792 0.020 . 1 . . . . B 725 LYS H . 30810 1 306 . 2 . 2 42 42 LYS CA C 13 56.199 0.3 . 1 . . . . B 725 LYS CA . 30810 1 307 . 2 . 2 42 42 LYS CB C 13 31.647 0.3 . 1 . . . . B 725 LYS CB . 30810 1 308 . 2 . 2 42 42 LYS N N 15 120.885 0.3 . 1 . . . . B 725 LYS N . 30810 1 309 . 2 . 2 43 43 GLU H H 1 8.029 0.020 . 1 . . . . B 726 GLU H . 30810 1 310 . 2 . 2 43 43 GLU CA C 13 56.042 0.3 . 1 . . . . B 726 GLU CA . 30810 1 311 . 2 . 2 43 43 GLU CB C 13 29.552 0.3 . 1 . . . . B 726 GLU CB . 30810 1 312 . 2 . 2 43 43 GLU N N 15 121.182 0.3 . 1 . . . . B 726 GLU N . 30810 1 313 . 2 . 2 44 44 PHE H H 1 7.555 0.020 . 1 . . . . B 727 PHE H . 30810 1 314 . 2 . 2 44 44 PHE CA C 13 58.635 0.3 . 1 . . . . B 727 PHE CA . 30810 1 315 . 2 . 2 44 44 PHE CB C 13 39.555 0.3 . 1 . . . . B 727 PHE CB . 30810 1 316 . 2 . 2 44 44 PHE N N 15 125.210 0.3 . 1 . . . . B 727 PHE N . 30810 1 stop_ save_