data_26069 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26069 _Entry.Title ; Toward the real-time monitoring of HPV-16 E7 phosphorylation events ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-14 _Entry.Accession_date 2016-09-14 _Entry.Last_release_date 2016-09-15 _Entry.Original_release_date 2016-09-15 _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 Marcela Nogueira . O. . . 26069 2 Tomas Hosek . . . . 26069 3 Eduardo Calcada . O. . . 26069 4 Francesca Castiglia . O. . . 26069 5 Paola Massimi . . . . 26069 6 Lawrence Banks . O. . . 26069 7 Isabella Felli . C. . . 26069 8 Roberta Pierattelli . . . . 26069 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26069 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 107 26069 '15N chemical shifts' 37 26069 '1H chemical shifts' 60 26069 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 . . 2017-07-05 . original BMRB . 26069 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26069 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28126639 _Citation.Full_citation . _Citation.Title ; Monitoring HPV-16 E7 phosphorylation events. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Virology _Citation.Journal_name_full Virology _Citation.Journal_volume 503 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1096-0341 _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 70 _Citation.Page_last 75 _Citation.Year 2017 _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 Marcela Nogueira . O. . . 26069 1 2 Tomas Hosek . . . . 26069 1 3 Eduardo Calcada . O. . . 26069 1 4 Francesca Castiglia . . . . 26069 1 5 Paola Massimi . . . . 26069 1 6 Lawrence Banks . . . . 26069 1 7 Isabella Felli . C. . . 26069 1 8 Roberta Pierattelli . . . . 26069 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26069 _Assembly.ID 1 _Assembly.Name 'HPV 16 E7 CR3' _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 'CR3 domain of E7 protein from Human Papilomavirus 16' _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 'HPV 16 E7 CR3' 1 $E7_CR3 A . yes native no no . . . 26069 1 2 'ZINC ION' 2 $entity_ZN A . no native no no . . . 26069 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_E7_CR3 _Entity.Sf_category entity _Entity.Sf_framecode E7_CR3 _Entity.Entry_ID 26069 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name E7_CR3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AEPDRAHYNIVTFCCKCDST LRLCVQSTHVDIRTLEDLLM GTLGIVCPICSQK ; _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 45 ALA . 26069 1 2 46 GLU . 26069 1 3 47 PRO . 26069 1 4 48 ASP . 26069 1 5 49 ARG . 26069 1 6 50 ALA . 26069 1 7 51 HIS . 26069 1 8 52 TYR . 26069 1 9 53 ASN . 26069 1 10 54 ILE . 26069 1 11 55 VAL . 26069 1 12 56 THR . 26069 1 13 57 PHE . 26069 1 14 58 CYS . 26069 1 15 59 CYS . 26069 1 16 60 LYS . 26069 1 17 61 CYS . 26069 1 18 62 ASP . 26069 1 19 63 SER . 26069 1 20 64 THR . 26069 1 21 65 LEU . 26069 1 22 66 ARG . 26069 1 23 67 LEU . 26069 1 24 68 CYS . 26069 1 25 69 VAL . 26069 1 26 70 GLN . 26069 1 27 71 SER . 26069 1 28 72 THR . 26069 1 29 73 HIS . 26069 1 30 74 VAL . 26069 1 31 75 ASP . 26069 1 32 76 ILE . 26069 1 33 77 ARG . 26069 1 34 78 THR . 26069 1 35 79 LEU . 26069 1 36 80 GLU . 26069 1 37 81 ASP . 26069 1 38 82 LEU . 26069 1 39 83 LEU . 26069 1 40 84 MET . 26069 1 41 85 GLY . 26069 1 42 86 THR . 26069 1 43 87 LEU . 26069 1 44 88 GLY . 26069 1 45 89 ILE . 26069 1 46 90 VAL . 26069 1 47 91 CYS . 26069 1 48 92 PRO . 26069 1 49 93 ILE . 26069 1 50 94 CYS . 26069 1 51 95 SER . 26069 1 52 96 GLN . 26069 1 53 97 LYS . 26069 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 . ALA 1 1 26069 1 . GLU 2 2 26069 1 . PRO 3 3 26069 1 . ASP 4 4 26069 1 . ARG 5 5 26069 1 . ALA 6 6 26069 1 . HIS 7 7 26069 1 . TYR 8 8 26069 1 . ASN 9 9 26069 1 . ILE 10 10 26069 1 . VAL 11 11 26069 1 . THR 12 12 26069 1 . PHE 13 13 26069 1 . CYS 14 14 26069 1 . CYS 15 15 26069 1 . LYS 16 16 26069 1 . CYS 17 17 26069 1 . ASP 18 18 26069 1 . SER 19 19 26069 1 . THR 20 20 26069 1 . LEU 21 21 26069 1 . ARG 22 22 26069 1 . LEU 23 23 26069 1 . CYS 24 24 26069 1 . VAL 25 25 26069 1 . GLN 26 26 26069 1 . SER 27 27 26069 1 . THR 28 28 26069 1 . HIS 29 29 26069 1 . VAL 30 30 26069 1 . ASP 31 31 26069 1 . ILE 32 32 26069 1 . ARG 33 33 26069 1 . THR 34 34 26069 1 . LEU 35 35 26069 1 . GLU 36 36 26069 1 . ASP 37 37 26069 1 . LEU 38 38 26069 1 . LEU 39 39 26069 1 . MET 40 40 26069 1 . GLY 41 41 26069 1 . THR 42 42 26069 1 . LEU 43 43 26069 1 . GLY 44 44 26069 1 . ILE 45 45 26069 1 . VAL 46 46 26069 1 . CYS 47 47 26069 1 . PRO 48 48 26069 1 . ILE 49 49 26069 1 . CYS 50 50 26069 1 . SER 51 51 26069 1 . GLN 52 52 26069 1 . LYS 53 53 26069 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 26069 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _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 'ZINC ION' BMRB 26069 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 26069 2 ZN 'Three letter code' 26069 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 1 ZN $chem_comp_ZN 26069 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 26069 _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 $E7_CR3 . 10566 virus . 'Human papillomavirus' viruses . . Viruses . Human papillomavirus . . . . . . . . . . . . . 26069 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 26069 _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 $E7_CR3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . . . . pET21a . . . 26069 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 26069 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 26069 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 26069 ZN [Zn++] SMILES CACTVS 3.341 26069 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 26069 ZN [Zn+2] SMILES ACDLabs 10.04 26069 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 26069 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26069 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 26069 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26069 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 26069 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26069 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'E7 CR3' '[U-100% 13C; U-100% 15N]' . . 1 $E7_CR3 . . 0.25 . . mM . . . . 26069 1 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 26069 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 26069 1 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 26069 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26069 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26069 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 26069 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 26069 1 pH 8.5 . pH 26069 1 pressure 1 . atm 26069 1 temperature 298 . K 26069 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26069 _Software.ID 1 _Software.Name TOPSPIN _Software.Version '2.0 and 3.1' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26069 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26069 1 stop_ save_ save_ccpNMR _Software.Sf_category software _Software.Sf_framecode ccpNMR _Software.Entry_ID 26069 _Software.ID 2 _Software.Name ccpNMR _Software.Version v2.3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26069 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26069 2 'data analysis' 26069 2 'peak picking' 26069 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 26069 _Software.ID 3 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 26069 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26069 3 'data analysis' 26069 3 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 26069 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 26069 _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 spectrometer_1 Bruker Avance . 950 . . . 26069 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 26069 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26069 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26069 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26069 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26069 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26069 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26069 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 26069 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26069 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26069 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26069 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 26069 _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 1 '2D 1H-15N HSQC' . . . 26069 1 2 '3D HNCO' . . . 26069 1 3 '3D HNCA' . . . 26069 1 4 '3D CBCA(CO)NH' . . . 26069 1 5 '3D HCCH-TOCSY' . . . 26069 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 . 1 1 1 1 ALA C C 13 173.93 0.1 . 1 . . . . 45 A C . 26069 1 2 . 1 1 1 1 ALA CA C 13 52.30 0.1 . 1 . . . . 45 A CA . 26069 1 3 . 1 1 1 1 ALA CB C 13 19.27 0.1 . 1 . . . . 45 A CB . 26069 1 4 . 1 1 2 2 GLU H H 1 8.36 0.02 . 1 . . . . 46 E H . 26069 1 5 . 1 1 2 2 GLU CA C 13 54.54 0.1 . 1 . . . . 46 E CA . 26069 1 6 . 1 1 2 2 GLU N N 15 121.88 0.1 . 1 . . . . 46 E N . 26069 1 7 . 1 1 3 3 PRO C C 13 176.40 0.1 . 1 . . . . 47 P C . 26069 1 8 . 1 1 3 3 PRO CA C 13 62.94 0.1 . 1 . . . . 47 P CA . 26069 1 9 . 1 1 3 3 PRO CB C 13 31.79 0.1 . 1 . . . . 47 P CB . 26069 1 10 . 1 1 4 4 ASP H H 1 8.44 0.02 . 1 . . . . 48 D H . 26069 1 11 . 1 1 4 4 ASP C C 13 175.9 0.1 . 1 . . . . 48 D C . 26069 1 12 . 1 1 4 4 ASP CA C 13 54.50 0.1 . 1 . . . . 48 D CA . 26069 1 13 . 1 1 4 4 ASP CB C 13 40.98 0.1 . 1 . . . . 48 D CB . 26069 1 14 . 1 1 4 4 ASP N N 15 120.64 0.1 . 1 . . . . 48 D N . 26069 1 15 . 1 1 5 5 ARG H H 1 8.10 0.02 . 1 . . . . 49 R H . 26069 1 16 . 1 1 5 5 ARG HA H 1 4.50 0.02 . 1 . . . . 49 R HA . 26069 1 17 . 1 1 5 5 ARG C C 13 174.79 0.1 . 1 . . . . 49 R C . 26069 1 18 . 1 1 5 5 ARG CA C 13 55.09 0.1 . 1 . . . . 49 R CA . 26069 1 19 . 1 1 5 5 ARG CB C 13 32.63 0.1 . 1 . . . . 49 R CB . 26069 1 20 . 1 1 5 5 ARG CG C 13 27.66 0.1 . 1 . . . . 49 R CG . 26069 1 21 . 1 1 5 5 ARG CD C 13 43.98 0.1 . 1 . . . . 49 R CD . 26069 1 22 . 1 1 5 5 ARG N N 15 120.19 0.1 . 1 . . . . 49 R N . 26069 1 23 . 1 1 6 6 ALA H H 1 8.49 0.02 . 1 . . . . 50 A H . 26069 1 24 . 1 1 6 6 ALA HA H 1 4.50 0.02 . 1 . . . . 50 A HA . 26069 1 25 . 1 1 6 6 ALA C C 13 174.70 0.1 . 1 . . . . 50 A C . 26069 1 26 . 1 1 6 6 ALA CA C 13 50.81 0.1 . 1 . . . . 50 A CA . 26069 1 27 . 1 1 6 6 ALA CB C 13 21.35 0.1 . 1 . . . . 50 A CB . 26069 1 28 . 1 1 6 6 ALA N N 15 125.49 0.1 . 1 . . . . 50 A N . 26069 1 29 . 1 1 7 7 HIS H H 1 7.91 0.02 . 1 . . . . 51 H H . 26069 1 30 . 1 1 7 7 HIS HA H 1 4.55 0.02 . 1 . . . . 51 H HA . 26069 1 31 . 1 1 7 7 HIS HB2 H 1 2.84 0.02 . 1 . . . . 51 H HB2 . 26069 1 32 . 1 1 7 7 HIS C C 13 175.28 0.1 . 1 . . . . 51 H C . 26069 1 33 . 1 1 7 7 HIS CA C 13 55.83 0.1 . 1 . . . . 51 H CA . 26069 1 34 . 1 1 7 7 HIS CB C 13 32.51 0.1 . 1 . . . . 51 H CB . 26069 1 35 . 1 1 7 7 HIS N N 15 116.55 0.1 . 1 . . . . 51 H N . 26069 1 36 . 1 1 8 8 TYR H H 1 9.28 0.02 . 1 . . . . 52 Y H . 26069 1 37 . 1 1 8 8 TYR HA H 1 4.40 0.02 . 1 . . . . 52 Y HA . 26069 1 38 . 1 1 8 8 TYR HB2 H 1 2.92 0.02 . 1 . . . . 52 Y HB2 . 26069 1 39 . 1 1 8 8 TYR HB3 H 1 2.62 0.02 . 1 . . . . 52 Y HB3 . 26069 1 40 . 1 1 8 8 TYR CA C 13 57.33 0.1 . 1 . . . . 52 Y CA . 26069 1 41 . 1 1 8 8 TYR CB C 13 40.04 0.1 . 1 . . . . 52 Y CB . 26069 1 42 . 1 1 8 8 TYR N N 15 122.65 0.1 . 1 . . . . 52 Y N . 26069 1 43 . 1 1 9 9 ASN C C 13 174.27 0.1 . 1 . . . . 53 N C . 26069 1 44 . 1 1 9 9 ASN CA C 13 52.80 0.1 . 1 . . . . 53 N CA . 26069 1 45 . 1 1 10 10 ILE H H 1 9.09 0.02 . 1 . . . . 54 I H . 26069 1 46 . 1 1 10 10 ILE C C 13 174.77 0.1 . 1 . . . . 54 I C . 26069 1 47 . 1 1 10 10 ILE CA C 13 60.07 0.1 . 1 . . . . 54 I CA . 26069 1 48 . 1 1 10 10 ILE N N 15 125.06 0.1 . 1 . . . . 54 I N . 26069 1 49 . 1 1 11 11 VAL H H 1 8.56 0.02 . 1 . . . . 55 V H . 26069 1 50 . 1 1 11 11 VAL C C 13 175.27 0.1 . 1 . . . . 55 V C . 26069 1 51 . 1 1 11 11 VAL CA C 13 61.82 0.1 . 1 . . . . 55 V CA . 26069 1 52 . 1 1 11 11 VAL N N 15 127.65 0.1 . 1 . . . . 55 V N . 26069 1 53 . 1 1 12 12 THR H H 1 8.65 0.02 . 1 . . . . 56 T H . 26069 1 54 . 1 1 12 12 THR HA H 1 4.51 0.02 . 1 . . . . 56 T HA . 26069 1 55 . 1 1 12 12 THR HB H 1 3.94 0.02 . 1 . . . . 56 T HB . 26069 1 56 . 1 1 12 12 THR HG21 H 1 0.93 0.02 . 1 . . . . 56 T HG2 . 26069 1 57 . 1 1 12 12 THR HG22 H 1 0.93 0.02 . 1 . . . . 56 T HG2 . 26069 1 58 . 1 1 12 12 THR HG23 H 1 0.93 0.02 . 1 . . . . 56 T HG2 . 26069 1 59 . 1 1 12 12 THR C C 13 170.91 0.1 . 1 . . . . 56 T C . 26069 1 60 . 1 1 12 12 THR CA C 13 58.37 0.1 . 1 . . . . 56 T CA . 26069 1 61 . 1 1 12 12 THR CB C 13 69.47 0.1 . 1 . . . . 56 T CB . 26069 1 62 . 1 1 12 12 THR CG2 C 13 18.19 0.1 . 1 . . . . 56 T CG2 . 26069 1 63 . 1 1 12 12 THR N N 15 123.80 0.1 . 1 . . . . 56 T N . 26069 1 64 . 1 1 13 13 PHE H H 1 8.27 0.02 . 1 . . . . 57 F H . 26069 1 65 . 1 1 13 13 PHE C C 13 175.13 0.1 . 1 . . . . 57 F C . 26069 1 66 . 1 1 13 13 PHE CA C 13 55.29 0.1 . 1 . . . . 57 F CA . 26069 1 67 . 1 1 13 13 PHE CB C 13 41.73 0.1 . 1 . . . . 57 F CB . 26069 1 68 . 1 1 13 13 PHE N N 15 119.93 0.1 . 1 . . . . 57 F N . 26069 1 69 . 1 1 14 14 CYS H H 1 9.36 0.02 . 1 . . . . 58 C H . 26069 1 70 . 1 1 14 14 CYS C C 13 178.16 0.1 . 1 . . . . 58 C C . 26069 1 71 . 1 1 14 14 CYS CA C 13 59.05 0.1 . 1 . . . . 58 C CA . 26069 1 72 . 1 1 14 14 CYS N N 15 125.22 0.1 . 1 . . . . 58 C N . 26069 1 73 . 1 1 15 15 CYS H H 1 8.85 0.02 . 1 . . . . 59 C H . 26069 1 74 . 1 1 15 15 CYS C C 13 174.05 0.1 . 1 . . . . 59 C C . 26069 1 75 . 1 1 15 15 CYS CA C 13 59.62 0.1 . 1 . . . . 59 C CA . 26069 1 76 . 1 1 15 15 CYS CB C 13 27.53 0.1 . 1 . . . . 59 C CB . 26069 1 77 . 1 1 15 15 CYS N N 15 127.19 0.1 . 1 . . . . 59 C N . 26069 1 78 . 1 1 16 16 LYS H H 1 9.57 0.02 . 1 . . . . 60 K H . 26069 1 79 . 1 1 16 16 LYS C C 13 177.29 0.1 . 1 . . . . 60 K C . 26069 1 80 . 1 1 16 16 LYS CA C 13 57.62 0.1 . 1 . . . . 60 K CA . 26069 1 81 . 1 1 16 16 LYS CB C 13 33.69 0.1 . 1 . . . . 60 K CB . 26069 1 82 . 1 1 16 16 LYS N N 15 125.28 0.1 . 1 . . . . 60 K N . 26069 1 83 . 1 1 17 17 CYS H H 1 8.46 0.02 . 1 . . . . 61 C H . 26069 1 84 . 1 1 17 17 CYS C C 13 176.07 0.1 . 1 . . . . 61 C C . 26069 1 85 . 1 1 17 17 CYS CA C 13 59.16 0.1 . 1 . . . . 61 C CA . 26069 1 86 . 1 1 17 17 CYS N N 15 118.67 0.1 . 1 . . . . 61 C N . 26069 1 87 . 1 1 18 18 ASP H H 1 8.19 0.02 . 1 . . . . 62 D H . 26069 1 88 . 1 1 18 18 ASP C C 13 175.22 0.1 . 1 . . . . 62 D C . 26069 1 89 . 1 1 18 18 ASP CA C 13 56.92 0.1 . 1 . . . . 62 D CA . 26069 1 90 . 1 1 18 18 ASP CB C 13 40.67 0.1 . 1 . . . . 62 D CB . 26069 1 91 . 1 1 18 18 ASP N N 15 119.83 0.1 . 1 . . . . 62 D N . 26069 1 92 . 1 1 19 19 SER H H 1 8.65 0.02 . 1 . . . . 63 S H . 26069 1 93 . 1 1 19 19 SER CA C 13 60.18 0.1 . 1 . . . . 63 S CA . 26069 1 94 . 1 1 19 19 SER N N 15 117.43 0.1 . 1 . . . . 63 S N . 26069 1 95 . 1 1 29 29 HIS C C 13 177.14 0.1 . 1 . . . . 73 H C . 26069 1 96 . 1 1 29 29 HIS CA C 13 59.41 0.1 . 1 . . . . 73 H CA . 26069 1 97 . 1 1 29 29 HIS CB C 13 30.22 0.1 . 1 . . . . 73 H CB . 26069 1 98 . 1 1 30 30 VAL H H 1 7.52 0.02 . 1 . . . . 74 V H . 26069 1 99 . 1 1 30 30 VAL C C 13 174.33 0.1 . 1 . . . . 74 V C . 26069 1 100 . 1 1 30 30 VAL CA C 13 65.31 0.1 . 1 . . . . 74 V CA . 26069 1 101 . 1 1 30 30 VAL N N 15 118.32 0.1 . 1 . . . . 74 V N . 26069 1 102 . 1 1 31 31 ASP H H 1 7.31 0.02 . 1 . . . . 75 D H . 26069 1 103 . 1 1 31 31 ASP C C 13 177.98 0.1 . 1 . . . . 75 D C . 26069 1 104 . 1 1 31 31 ASP CA C 13 57.16 0.1 . 1 . . . . 75 D CA . 26069 1 105 . 1 1 31 31 ASP N N 15 120.55 0.1 . 1 . . . . 75 D N . 26069 1 106 . 1 1 32 32 ILE H H 1 7.32 0.02 . 1 . . . . 76 I H . 26069 1 107 . 1 1 32 32 ILE C C 13 176.69 0.1 . 1 . . . . 76 I C . 26069 1 108 . 1 1 32 32 ILE CA C 13 60.74 0.1 . 1 . . . . 76 I CA . 26069 1 109 . 1 1 32 32 ILE N N 15 118.53 0.1 . 1 . . . . 76 I N . 26069 1 110 . 1 1 33 33 ARG H H 1 7.16 0.02 . 1 . . . . 77 R H . 26069 1 111 . 1 1 33 33 ARG C C 13 178.53 0.1 . 1 . . . . 77 R C . 26069 1 112 . 1 1 33 33 ARG CA C 13 58.16 0.1 . 1 . . . . 77 R CA . 26069 1 113 . 1 1 33 33 ARG CB C 13 29.12 0.1 . 1 . . . . 77 R CB . 26069 1 114 . 1 1 33 33 ARG N N 15 122.67 0.1 . 1 . . . . 77 R N . 26069 1 115 . 1 1 34 34 THR H H 1 7.66 0.02 . 1 . . . . 78 T H . 26069 1 116 . 1 1 34 34 THR HA H 1 4.30 0.02 . 1 . . . . 78 T HA . 26069 1 117 . 1 1 34 34 THR HB H 1 3.91 0.02 . 1 . . . . 78 T HB . 26069 1 118 . 1 1 34 34 THR HG21 H 1 1.16 0.02 . 1 . . . . 78 T HG2 . 26069 1 119 . 1 1 34 34 THR HG22 H 1 1.16 0.02 . 1 . . . . 78 T HG2 . 26069 1 120 . 1 1 34 34 THR HG23 H 1 1.16 0.02 . 1 . . . . 78 T HG2 . 26069 1 121 . 1 1 34 34 THR C C 13 176.32 0.1 . 1 . . . . 78 T C . 26069 1 122 . 1 1 34 34 THR CA C 13 66.22 0.1 . 1 . . . . 78 T CA . 26069 1 123 . 1 1 34 34 THR CB C 13 67.98 0.1 . 1 . . . . 78 T CB . 26069 1 124 . 1 1 34 34 THR CG2 C 13 22.10 0.1 . 1 . . . . 78 T CG2 . 26069 1 125 . 1 1 34 34 THR N N 15 116.09 0.1 . 1 . . . . 78 T N . 26069 1 126 . 1 1 35 35 LEU H H 1 8.10 0.02 . 1 . . . . 79 L H . 26069 1 127 . 1 1 35 35 LEU C C 13 177.84 0.1 . 1 . . . . 79 L C . 26069 1 128 . 1 1 35 35 LEU CA C 13 58.28 0.1 . 1 . . . . 79 L CA . 26069 1 129 . 1 1 35 35 LEU CB C 13 41.59 0.1 . 1 . . . . 79 L CB . 26069 1 130 . 1 1 35 35 LEU N N 15 122.29 0.1 . 1 . . . . 79 L N . 26069 1 131 . 1 1 36 36 GLU H H 1 8.81 0.02 . 1 . . . . 80 E H . 26069 1 132 . 1 1 36 36 GLU C C 13 179.28 0.1 . 1 . . . . 80 E C . 26069 1 133 . 1 1 36 36 GLU CA C 13 60.45 0.1 . 1 . . . . 80 E CA . 26069 1 134 . 1 1 36 36 GLU CB C 13 29.65 0.1 . 1 . . . . 80 E CB . 26069 1 135 . 1 1 36 36 GLU N N 15 118.52 0.1 . 1 . . . . 80 E N . 26069 1 136 . 1 1 37 37 ASP H H 1 8.14 0.02 . 1 . . . . 81 D H . 26069 1 137 . 1 1 37 37 ASP C C 13 180.09 0.1 . 1 . . . . 81 D C . 26069 1 138 . 1 1 37 37 ASP CA C 13 57.33 0.1 . 1 . . . . 81 D CA . 26069 1 139 . 1 1 37 37 ASP CB C 13 39.81 0.1 . 1 . . . . 81 D CB . 26069 1 140 . 1 1 37 37 ASP N N 15 119.12 0.1 . 1 . . . . 81 D N . 26069 1 141 . 1 1 38 38 LEU H H 1 8.072 0.02 . 1 . . . . 82 L H . 26069 1 142 . 1 1 38 38 LEU CA C 13 58.096 0.1 . 1 . . . . 82 L CA . 26069 1 143 . 1 1 38 38 LEU N N 15 121.24 0.1 . 1 . . . . 82 L N . 26069 1 144 . 1 1 40 40 MET C C 13 176.43 0.1 . 1 . . . . 84 M C . 26069 1 145 . 1 1 41 41 GLY H H 1 7.54 0.02 . 1 . . . . 85 G H . 26069 1 146 . 1 1 41 41 GLY HA2 H 1 3.96 0.02 . 1 . . . . 85 G HA2 . 26069 1 147 . 1 1 41 41 GLY HA3 H 1 3.84 0.02 . 1 . . . . 85 G HA3 . 26069 1 148 . 1 1 41 41 GLY C C 13 174.71 0.1 . 1 . . . . 85 G C . 26069 1 149 . 1 1 41 41 GLY CA C 13 45.32 0.1 . 1 . . . . 85 G CA . 26069 1 150 . 1 1 41 41 GLY N N 15 110.03 0.1 . 1 . . . . 85 G N . 26069 1 151 . 1 1 42 42 THR H H 1 8.97 0.02 . 1 . . . . 86 T H . 26069 1 152 . 1 1 42 42 THR C C 13 173.84 0.1 . 1 . . . . 86 T C . 26069 1 153 . 1 1 42 42 THR CA C 13 61.73 0.1 . 1 . . . . 86 T CA . 26069 1 154 . 1 1 42 42 THR CB C 13 68.89 0.1 . 1 . . . . 86 T CB . 26069 1 155 . 1 1 42 42 THR N N 15 116.20 0.1 . 1 . . . . 86 T N . 26069 1 156 . 1 1 43 43 LEU H H 1 7.50 0.02 . 1 . . . . 87 L H . 26069 1 157 . 1 1 43 43 LEU C C 13 174.48 0.1 . 1 . . . . 87 L C . 26069 1 158 . 1 1 43 43 LEU CA C 13 55.79 0.1 . 1 . . . . 87 L CA . 26069 1 159 . 1 1 43 43 LEU N N 15 124.52 0.1 . 1 . . . . 87 L N . 26069 1 160 . 1 1 44 44 GLY H H 1 8.99 0.02 . 1 . . . . 88 G H . 26069 1 161 . 1 1 44 44 GLY HA2 H 1 3.67 0.02 . 1 . . . . 88 G HA . 26069 1 162 . 1 1 44 44 GLY HA3 H 1 3.67 0.02 . 1 . . . . 88 G HA . 26069 1 163 . 1 1 44 44 GLY C C 13 171.80 0.1 . 1 . . . . 88 G C . 26069 1 164 . 1 1 44 44 GLY CA C 13 44.11 0.1 . 1 . . . . 88 G CA . 26069 1 165 . 1 1 44 44 GLY N N 15 114.12 0.1 . 1 . . . . 88 G N . 26069 1 166 . 1 1 45 45 ILE H H 1 9.28 0.02 . 1 . . . . 89 I H . 26069 1 167 . 1 1 45 45 ILE C C 13 174.21 0.1 . 1 . . . . 89 I C . 26069 1 168 . 1 1 45 45 ILE CA C 13 59.82 0.1 . 1 . . . . 89 I CA . 26069 1 169 . 1 1 45 45 ILE CB C 13 44.16 0.1 . 1 . . . . 89 I CB . 26069 1 170 . 1 1 45 45 ILE N N 15 123.74 0.1 . 1 . . . . 89 I N . 26069 1 171 . 1 1 46 46 VAL H H 1 8.57 0.02 . 1 . . . . 90 V H . 26069 1 172 . 1 1 46 46 VAL C C 13 175.65 0.1 . 1 . . . . 90 V C . 26069 1 173 . 1 1 46 46 VAL CA C 13 60.88 0.1 . 1 . . . . 90 V CA . 26069 1 174 . 1 1 46 46 VAL CB C 13 33.80 0.1 . 1 . . . . 90 V CB . 26069 1 175 . 1 1 46 46 VAL N N 15 127.66 0.1 . 1 . . . . 90 V N . 26069 1 176 . 1 1 47 47 CYS H H 1 10.02 0.02 . 1 . . . . 91 C H . 26069 1 177 . 1 1 47 47 CYS CA C 13 58.09 0.1 . 1 . . . . 91 C CA . 26069 1 178 . 1 1 47 47 CYS N N 15 131.78 0.1 . 1 . . . . 91 C N . 26069 1 179 . 1 1 48 48 PRO C C 13 178.92 0.1 . 1 . . . . 92 P C . 26069 1 180 . 1 1 48 48 PRO CA C 13 65.40 0.1 . 1 . . . . 92 P CA . 26069 1 181 . 1 1 48 48 PRO CB C 13 32.21 0.1 . 1 . . . . 92 P CB . 26069 1 182 . 1 1 49 49 ILE H H 1 7.85 0.02 . 1 . . . . 93 I H . 26069 1 183 . 1 1 49 49 ILE C C 13 179.30 0.1 . 1 . . . . 93 I C . 26069 1 184 . 1 1 49 49 ILE CA C 13 63.85 0.1 . 1 . . . . 93 I CA . 26069 1 185 . 1 1 49 49 ILE CB C 13 37.30 0.1 . 1 . . . . 93 I CB . 26069 1 186 . 1 1 49 49 ILE N N 15 119.22 0.1 . 1 . . . . 93 I N . 26069 1 187 . 1 1 50 50 CYS H H 1 8.45 0.02 . 1 . . . . 94 C H . 26069 1 188 . 1 1 50 50 CYS C C 13 178.05 0.1 . 1 . . . . 94 C C . 26069 1 189 . 1 1 50 50 CYS CA C 13 64.15 0.1 . 1 . . . . 94 C CA . 26069 1 190 . 1 1 50 50 CYS CB C 13 29.36 0.1 . 1 . . . . 94 C CB . 26069 1 191 . 1 1 50 50 CYS N N 15 124.64 0.1 . 1 . . . . 94 C N . 26069 1 192 . 1 1 51 51 SER H H 1 8.34 0.02 . 1 . . . . 95 S H . 26069 1 193 . 1 1 51 51 SER HA H 1 4.14 0.02 . 1 . . . . 95 S HA . 26069 1 194 . 1 1 51 51 SER HB2 H 1 3.74 0.02 . 1 . . . . 95 S HB2 . 26069 1 195 . 1 1 51 51 SER C C 13 174.49 0.1 . 1 . . . . 95 S C . 26069 1 196 . 1 1 51 51 SER CA C 13 60.40 0.1 . 1 . . . . 95 S CA . 26069 1 197 . 1 1 51 51 SER CB C 13 63.40 0.1 . 1 . . . . 95 S CB . 26069 1 198 . 1 1 51 51 SER N N 15 113.84 0.1 . 1 . . . . 95 S N . 26069 1 199 . 1 1 52 52 GLN H H 1 7.24 0.02 . 1 . . . . 96 Q H . 26069 1 200 . 1 1 52 52 GLN CA C 13 55.71 0.1 . 1 . . . . 96 Q CA . 26069 1 201 . 1 1 52 52 GLN CB C 13 29.03 0.1 . 1 . . . . 96 Q CB . 26069 1 202 . 1 1 52 52 GLN N N 15 119.19 0.1 . 1 . . . . 96 Q N . 26069 1 203 . 1 1 53 53 LYS H H 1 7.62 0.02 . 1 . . . . 97 K H . 26069 1 204 . 1 1 53 53 LYS CA C 13 54.37 0.1 . 1 . . . . 97 K CA . 26069 1 205 . 1 1 53 53 LYS N N 15 122.56 0.1 . 1 . . . . 97 K N . 26069 1 stop_ save_