data_25808 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25808 _Entry.Title ; Unveiling the structural determinants of KIAA0323 binding preference for NEDD8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-09-14 _Entry.Accession_date 2015-09-14 _Entry.Last_release_date 2016-09-08 _Entry.Original_release_date 2016-09-08 _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 Elena Santonico . . . . 25808 2 Ridvan Nepravishta . . . . 25808 3 Anna Mattioni . . . . 25808 4 Eleonora Valentini . . . . 25808 5 Walter Mandaliti . . . . 25808 6 Radha Procopio . . . . 25808 7 Marta Iannuccelli . . . . 25808 8 Luisa Castagnoli . . . . 25808 9 Simona Polo . . . . 25808 10 Maurizio Paci . . . . 25808 11 Gianni Cesareni . . . . 25808 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25808 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID KIAA0323 . 25808 NEDD8 . 25808 Protein . 25808 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25808 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 120 25808 '1H chemical shifts' 118 25808 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-09-08 . original BMRB . 25808 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N7K 'BMRB Entry Tracking System' 25808 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25808 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Unveiling the structural determinants of KIAA0323 binding preference for NEDD8 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Elena Santonico . . . . 25808 1 2 Ridvan Nepravishta . . . . 25808 1 3 Anna Mattioni . . . . 25808 1 4 Eleonora Valentini . . . . 25808 1 5 Walter Mandaliti . . . . 25808 1 6 Radha Procopio . . . . 25808 1 7 Marta Iannuccelli . . . . 25808 1 8 Luisa Castagnoli . . . . 25808 1 9 Simona Polo . . . . 25808 1 10 Maurizio Paci . . . . 25808 1 11 Gianni Cesareni . . . . 25808 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25808 _Assembly.ID 1 _Assembly.Name 'KIAA0323 binding with NEDD8' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 25808 1 2 entity_2 2 $entity_2 B . yes native no no . . . 25808 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25808 _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 ; MLIKVKTLTGKEIEIDIEPT DKVERIKERVEEKEGIPPQQ QRLIYSGKQMNDEKTAADYK ILGGSVLHLVLALRGG ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8574.057 _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 . MET . 25808 1 2 . LEU . 25808 1 3 . ILE . 25808 1 4 . LYS . 25808 1 5 . VAL . 25808 1 6 . LYS . 25808 1 7 . THR . 25808 1 8 . LEU . 25808 1 9 . THR . 25808 1 10 . GLY . 25808 1 11 . LYS . 25808 1 12 . GLU . 25808 1 13 . ILE . 25808 1 14 . GLU . 25808 1 15 . ILE . 25808 1 16 . ASP . 25808 1 17 . ILE . 25808 1 18 . GLU . 25808 1 19 . PRO . 25808 1 20 . THR . 25808 1 21 . ASP . 25808 1 22 . LYS . 25808 1 23 . VAL . 25808 1 24 . GLU . 25808 1 25 . ARG . 25808 1 26 . ILE . 25808 1 27 . LYS . 25808 1 28 . GLU . 25808 1 29 . ARG . 25808 1 30 . VAL . 25808 1 31 . GLU . 25808 1 32 . GLU . 25808 1 33 . LYS . 25808 1 34 . GLU . 25808 1 35 . GLY . 25808 1 36 . ILE . 25808 1 37 . PRO . 25808 1 38 . PRO . 25808 1 39 . GLN . 25808 1 40 . GLN . 25808 1 41 . GLN . 25808 1 42 . ARG . 25808 1 43 . LEU . 25808 1 44 . ILE . 25808 1 45 . TYR . 25808 1 46 . SER . 25808 1 47 . GLY . 25808 1 48 . LYS . 25808 1 49 . GLN . 25808 1 50 . MET . 25808 1 51 . ASN . 25808 1 52 . ASP . 25808 1 53 . GLU . 25808 1 54 . LYS . 25808 1 55 . THR . 25808 1 56 . ALA . 25808 1 57 . ALA . 25808 1 58 . ASP . 25808 1 59 . TYR . 25808 1 60 . LYS . 25808 1 61 . ILE . 25808 1 62 . LEU . 25808 1 63 . GLY . 25808 1 64 . GLY . 25808 1 65 . SER . 25808 1 66 . VAL . 25808 1 67 . LEU . 25808 1 68 . HIS . 25808 1 69 . LEU . 25808 1 70 . VAL . 25808 1 71 . LEU . 25808 1 72 . ALA . 25808 1 73 . LEU . 25808 1 74 . ARG . 25808 1 75 . GLY . 25808 1 76 . GLY . 25808 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25808 1 . LEU 2 2 25808 1 . ILE 3 3 25808 1 . LYS 4 4 25808 1 . VAL 5 5 25808 1 . LYS 6 6 25808 1 . THR 7 7 25808 1 . LEU 8 8 25808 1 . THR 9 9 25808 1 . GLY 10 10 25808 1 . LYS 11 11 25808 1 . GLU 12 12 25808 1 . ILE 13 13 25808 1 . GLU 14 14 25808 1 . ILE 15 15 25808 1 . ASP 16 16 25808 1 . ILE 17 17 25808 1 . GLU 18 18 25808 1 . PRO 19 19 25808 1 . THR 20 20 25808 1 . ASP 21 21 25808 1 . LYS 22 22 25808 1 . VAL 23 23 25808 1 . GLU 24 24 25808 1 . ARG 25 25 25808 1 . ILE 26 26 25808 1 . LYS 27 27 25808 1 . GLU 28 28 25808 1 . ARG 29 29 25808 1 . VAL 30 30 25808 1 . GLU 31 31 25808 1 . GLU 32 32 25808 1 . LYS 33 33 25808 1 . GLU 34 34 25808 1 . GLY 35 35 25808 1 . ILE 36 36 25808 1 . PRO 37 37 25808 1 . PRO 38 38 25808 1 . GLN 39 39 25808 1 . GLN 40 40 25808 1 . GLN 41 41 25808 1 . ARG 42 42 25808 1 . LEU 43 43 25808 1 . ILE 44 44 25808 1 . TYR 45 45 25808 1 . SER 46 46 25808 1 . GLY 47 47 25808 1 . LYS 48 48 25808 1 . GLN 49 49 25808 1 . MET 50 50 25808 1 . ASN 51 51 25808 1 . ASP 52 52 25808 1 . GLU 53 53 25808 1 . LYS 54 54 25808 1 . THR 55 55 25808 1 . ALA 56 56 25808 1 . ALA 57 57 25808 1 . ASP 58 58 25808 1 . TYR 59 59 25808 1 . LYS 60 60 25808 1 . ILE 61 61 25808 1 . LEU 62 62 25808 1 . GLY 63 63 25808 1 . GLY 64 64 25808 1 . SER 65 65 25808 1 . VAL 66 66 25808 1 . LEU 67 67 25808 1 . HIS 68 68 25808 1 . LEU 69 69 25808 1 . VAL 70 70 25808 1 . LEU 71 71 25808 1 . ALA 72 72 25808 1 . LEU 73 73 25808 1 . ARG 74 74 25808 1 . GLY 75 75 25808 1 . GLY 76 76 25808 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 25808 _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 ; GGIRKTRETERLRRQLLEVF WGQDHKVDFILQREPYCRDI NQLSEALLSLNF ; _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 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6299.246 _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 . GLY . 25808 2 2 . GLY . 25808 2 3 . ILE . 25808 2 4 . ARG . 25808 2 5 . LYS . 25808 2 6 . THR . 25808 2 7 . ARG . 25808 2 8 . GLU . 25808 2 9 . THR . 25808 2 10 . GLU . 25808 2 11 . ARG . 25808 2 12 . LEU . 25808 2 13 . ARG . 25808 2 14 . ARG . 25808 2 15 . GLN . 25808 2 16 . LEU . 25808 2 17 . LEU . 25808 2 18 . GLU . 25808 2 19 . VAL . 25808 2 20 . PHE . 25808 2 21 . TRP . 25808 2 22 . GLY . 25808 2 23 . GLN . 25808 2 24 . ASP . 25808 2 25 . HIS . 25808 2 26 . LYS . 25808 2 27 . VAL . 25808 2 28 . ASP . 25808 2 29 . PHE . 25808 2 30 . ILE . 25808 2 31 . LEU . 25808 2 32 . GLN . 25808 2 33 . ARG . 25808 2 34 . GLU . 25808 2 35 . PRO . 25808 2 36 . TYR . 25808 2 37 . CYS . 25808 2 38 . ARG . 25808 2 39 . ASP . 25808 2 40 . ILE . 25808 2 41 . ASN . 25808 2 42 . GLN . 25808 2 43 . LEU . 25808 2 44 . SER . 25808 2 45 . GLU . 25808 2 46 . ALA . 25808 2 47 . LEU . 25808 2 48 . LEU . 25808 2 49 . SER . 25808 2 50 . LEU . 25808 2 51 . ASN . 25808 2 52 . PHE . 25808 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 25808 2 . GLY 2 2 25808 2 . ILE 3 3 25808 2 . ARG 4 4 25808 2 . LYS 5 5 25808 2 . THR 6 6 25808 2 . ARG 7 7 25808 2 . GLU 8 8 25808 2 . THR 9 9 25808 2 . GLU 10 10 25808 2 . ARG 11 11 25808 2 . LEU 12 12 25808 2 . ARG 13 13 25808 2 . ARG 14 14 25808 2 . GLN 15 15 25808 2 . LEU 16 16 25808 2 . LEU 17 17 25808 2 . GLU 18 18 25808 2 . VAL 19 19 25808 2 . PHE 20 20 25808 2 . TRP 21 21 25808 2 . GLY 22 22 25808 2 . GLN 23 23 25808 2 . ASP 24 24 25808 2 . HIS 25 25 25808 2 . LYS 26 26 25808 2 . VAL 27 27 25808 2 . ASP 28 28 25808 2 . PHE 29 29 25808 2 . ILE 30 30 25808 2 . LEU 31 31 25808 2 . GLN 32 32 25808 2 . ARG 33 33 25808 2 . GLU 34 34 25808 2 . PRO 35 35 25808 2 . TYR 36 36 25808 2 . CYS 37 37 25808 2 . ARG 38 38 25808 2 . ASP 39 39 25808 2 . ILE 40 40 25808 2 . ASN 41 41 25808 2 . GLN 42 42 25808 2 . LEU 43 43 25808 2 . SER 44 44 25808 2 . GLU 45 45 25808 2 . ALA 46 46 25808 2 . LEU 47 47 25808 2 . LEU 48 48 25808 2 . SER 49 49 25808 2 . LEU 50 50 25808 2 . ASN 51 51 25808 2 . PHE 52 52 25808 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 25808 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 25808 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 25808 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGex6p1 . . . 25808 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGex6p1 . . . 25808 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25808 _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 entity_1 '[U-100% 15N]' . . 1 $entity_1 . . . 0.15 1.5 mM . . . . 25808 1 2 entity_2 '[U-100% 15N]' . . 2 $entity_2 . . . 0.15 1.5 mM . . . . 25808 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 25808 _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' 0.02 . M 25808 1 pH 5.8 . pH 25808 1 pressure 1 . atm 25808 1 temperature 298 . K 25808 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25808 _Software.ID 1 _Software.Name CNS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25808 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25808 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25808 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25808 _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 . 700 . . . 25808 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 25808 _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 . . . . . . . . . . . . . . . . 25808 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25808 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25808 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25808 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25808 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 25808 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25808 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25808 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 25808 _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' . . . 25808 1 3 '3D 1H-15N TOCSY' . . . 25808 1 4 '2D 1H-1H TOCSY' . . . 25808 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 MET N N 15 114.7400 0.0000 . 1 . . . A 1 MET N . 25808 1 2 . 1 1 2 2 LEU H H 1 8.4200 0.0000 . 1 . . . A 2 LEU H . 25808 1 3 . 1 1 2 2 LEU N N 15 126.2300 0.0000 . 1 . . . A 2 LEU N . 25808 1 4 . 1 1 3 3 ILE H H 1 8.8420 0.0000 . 1 . . . A 3 ILE H . 25808 1 5 . 1 1 3 3 ILE N N 15 120.2700 0.0000 . 1 . . . A 3 ILE N . 25808 1 6 . 1 1 4 4 LYS H H 1 8.4500 0.0000 . 1 . . . A 4 LYS H . 25808 1 7 . 1 1 4 4 LYS N N 15 118.1700 0.0000 . 1 . . . A 4 LYS N . 25808 1 8 . 1 1 5 5 VAL H H 1 8.9340 0.0000 . 1 . . . A 5 VAL H . 25808 1 9 . 1 1 5 5 VAL N N 15 121.3600 0.0000 . 1 . . . A 5 VAL N . 25808 1 10 . 1 1 6 6 LYS H H 1 8.9700 0.0000 . 1 . . . A 6 LYS H . 25808 1 11 . 1 1 6 6 LYS N N 15 128.2500 0.0000 . 1 . . . A 6 LYS N . 25808 1 12 . 1 1 7 7 THR H H 1 8.7580 0.0000 . 1 . . . A 7 THR H . 25808 1 13 . 1 1 7 7 THR N N 15 116.8780 0.0000 . 1 . . . A 7 THR N . 25808 1 14 . 1 1 8 8 LEU H H 1 9.0140 0.0000 . 1 . . . A 8 LEU H . 25808 1 15 . 1 1 8 8 LEU N N 15 121.0100 0.0000 . 1 . . . A 8 LEU N . 25808 1 16 . 1 1 9 9 THR H H 1 7.5570 0.0000 . 1 . . . A 9 THR H . 25808 1 17 . 1 1 9 9 THR N N 15 105.9480 0.0000 . 1 . . . A 9 THR N . 25808 1 18 . 1 1 10 10 GLY H H 1 7.8100 0.0000 . 1 . . . A 10 GLY H . 25808 1 19 . 1 1 10 10 GLY N N 15 109.7500 0.0000 . 1 . . . A 10 GLY N . 25808 1 20 . 1 1 11 11 LYS H H 1 8.5490 0.0000 . 1 . . . A 11 LYS H . 25808 1 21 . 1 1 11 11 LYS N N 15 121.9380 0.0000 . 1 . . . A 11 LYS N . 25808 1 22 . 1 1 12 12 GLU H H 1 8.5490 0.0000 . 1 . . . A 12 GLU H . 25808 1 23 . 1 1 12 12 GLU N N 15 124.1520 0.0000 . 1 . . . A 12 GLU N . 25808 1 24 . 1 1 13 13 ILE H H 1 9.0450 0.0000 . 1 . . . A 13 ILE H . 25808 1 25 . 1 1 13 13 ILE N N 15 124.0800 0.0000 . 1 . . . A 13 ILE N . 25808 1 26 . 1 1 14 14 GLU H H 1 8.6140 0.0000 . 1 . . . A 14 GLU H . 25808 1 27 . 1 1 14 14 GLU N N 15 126.1800 0.0000 . 1 . . . A 14 GLU N . 25808 1 28 . 1 1 16 16 ASP H H 1 8.1300 0.0000 . 1 . . . A 16 ASP H . 25808 1 29 . 1 1 16 16 ASP N N 15 124.0300 0.0000 . 1 . . . A 16 ASP N . 25808 1 30 . 1 1 17 17 ILE H H 1 9.0100 0.0000 . 1 . . . A 17 ILE H . 25808 1 31 . 1 1 17 17 ILE N N 15 116.3950 0.0000 . 1 . . . A 17 ILE N . 25808 1 32 . 1 1 20 20 THR H H 1 6.6000 0.0000 . 1 . . . A 20 THR H . 25808 1 33 . 1 1 20 20 THR N N 15 98.6800 0.0000 . 1 . . . A 20 THR N . 25808 1 34 . 1 1 21 21 ASP H H 1 7.7150 0.0000 . 1 . . . A 21 ASP H . 25808 1 35 . 1 1 21 21 ASP N N 15 123.0700 0.0000 . 1 . . . A 21 ASP N . 25808 1 36 . 1 1 22 22 LYS H H 1 8.4500 0.0000 . 1 . . . A 22 LYS H . 25808 1 37 . 1 1 22 22 LYS N N 15 119.3500 0.0000 . 1 . . . A 22 LYS N . 25808 1 38 . 1 1 23 23 VAL H H 1 9.1400 0.0000 . 1 . . . A 23 VAL H . 25808 1 39 . 1 1 23 23 VAL N N 15 125.5700 0.0000 . 1 . . . A 23 VAL N . 25808 1 40 . 1 1 24 24 GLU H H 1 8.5300 0.0000 . 1 . . . A 24 GLU H . 25808 1 41 . 1 1 24 24 GLU N N 15 117.8100 0.0000 . 1 . . . A 24 GLU N . 25808 1 42 . 1 1 25 25 ARG H H 1 7.3500 0.0000 . 1 . . . A 25 ARG H . 25808 1 43 . 1 1 25 25 ARG N N 15 118.7100 0.0000 . 1 . . . A 25 ARG N . 25808 1 44 . 1 1 26 26 ILE H H 1 7.6900 0.0000 . 1 . . . A 26 ILE H . 25808 1 45 . 1 1 26 26 ILE N N 15 120.3900 0.0000 . 1 . . . A 26 ILE N . 25808 1 46 . 1 1 27 27 LYS H H 1 7.6600 0.0000 . 1 . . . A 27 LYS H . 25808 1 47 . 1 1 27 27 LYS N N 15 116.8400 0.0000 . 1 . . . A 27 LYS N . 25808 1 48 . 1 1 28 28 GLU H H 1 7.6970 0.0000 . 1 . . . A 28 GLU H . 25808 1 49 . 1 1 28 28 GLU N N 15 121.0650 0.0000 . 1 . . . A 28 GLU N . 25808 1 50 . 1 1 29 29 ARG H H 1 7.9800 0.0000 . 1 . . . A 29 ARG H . 25808 1 51 . 1 1 29 29 ARG N N 15 120.1700 0.0000 . 1 . . . A 29 ARG N . 25808 1 52 . 1 1 30 30 VAL H H 1 8.3400 0.0000 . 1 . . . A 30 VAL H . 25808 1 53 . 1 1 30 30 VAL N N 15 121.9000 0.0000 . 1 . . . A 30 VAL N . 25808 1 54 . 1 1 32 32 GLU H H 1 7.8500 0.0000 . 1 . . . A 32 GLU H . 25808 1 55 . 1 1 32 32 GLU N N 15 119.3000 0.0000 . 1 . . . A 32 GLU N . 25808 1 56 . 1 1 33 33 LYS H H 1 7.2600 0.0000 . 1 . . . A 33 LYS H . 25808 1 57 . 1 1 33 33 LYS N N 15 115.1400 0.0000 . 1 . . . A 33 LYS N . 25808 1 58 . 1 1 34 34 GLU H H 1 8.5700 0.0000 . 1 . . . A 34 GLU H . 25808 1 59 . 1 1 34 34 GLU N N 15 115.2890 0.0000 . 1 . . . A 34 GLU N . 25808 1 60 . 1 1 35 35 GLY H H 1 8.4900 0.0000 . 1 . . . A 35 GLY H . 25808 1 61 . 1 1 35 35 GLY N N 15 108.8500 0.0000 . 1 . . . A 35 GLY N . 25808 1 62 . 1 1 36 36 ILE H H 1 6.2200 0.0000 . 1 . . . A 36 ILE H . 25808 1 63 . 1 1 36 36 ILE N N 15 120.2000 0.0000 . 1 . . . A 36 ILE N . 25808 1 64 . 1 1 39 39 GLN H H 1 8.7850 0.0000 . 1 . . . A 39 GLN H . 25808 1 65 . 1 1 39 39 GLN N N 15 114.5500 0.0000 . 1 . . . A 39 GLN N . 25808 1 66 . 1 1 40 40 GLN H H 1 7.8370 0.0000 . 1 . . . A 40 GLN H . 25808 1 67 . 1 1 40 40 GLN N N 15 116.4600 0.0000 . 1 . . . A 40 GLN N . 25808 1 68 . 1 1 41 41 GLN H H 1 7.5700 0.0000 . 1 . . . A 41 GLN H . 25808 1 69 . 1 1 41 41 GLN N N 15 118.2300 0.0000 . 1 . . . A 41 GLN N . 25808 1 70 . 1 1 42 42 ARG H H 1 8.6320 0.0000 . 1 . . . A 42 ARG H . 25808 1 71 . 1 1 42 42 ARG N N 15 122.4600 0.0000 . 1 . . . A 42 ARG N . 25808 1 72 . 1 1 43 43 LEU H H 1 8.4100 0.0000 . 1 . . . A 43 LEU H . 25808 1 73 . 1 1 43 43 LEU N N 15 123.3000 0.0000 . 1 . . . A 43 LEU N . 25808 1 74 . 1 1 44 44 ILE H H 1 9.1350 0.0000 . 1 . . . A 44 ILE H . 25808 1 75 . 1 1 44 44 ILE N N 15 123.4400 0.0000 . 1 . . . A 44 ILE N . 25808 1 76 . 1 1 45 45 TYR H H 1 8.6600 0.0000 . 1 . . . A 45 TYR H . 25808 1 77 . 1 1 45 45 TYR N N 15 125.0690 0.0000 . 1 . . . A 45 TYR N . 25808 1 78 . 1 1 46 46 SER H H 1 9.0100 0.0000 . 1 . . . A 46 SER H . 25808 1 79 . 1 1 46 46 SER N N 15 126.0300 0.0000 . 1 . . . A 46 SER N . 25808 1 80 . 1 1 47 47 GLY H H 1 8.2960 0.0000 . 1 . . . A 47 GLY H . 25808 1 81 . 1 1 47 47 GLY N N 15 103.4500 0.0000 . 1 . . . A 47 GLY N . 25808 1 82 . 1 1 48 48 LYS H H 1 7.6500 0.0000 . 1 . . . A 48 LYS H . 25808 1 83 . 1 1 48 48 LYS N N 15 120.3800 0.0000 . 1 . . . A 48 LYS N . 25808 1 84 . 1 1 49 49 GLN H H 1 8.7010 0.0000 . 1 . . . A 49 GLN H . 25808 1 85 . 1 1 49 49 GLN N N 15 123.6500 0.0000 . 1 . . . A 49 GLN N . 25808 1 86 . 1 1 50 50 MET H H 1 8.4900 0.0000 . 1 . . . A 50 MET H . 25808 1 87 . 1 1 50 50 MET N N 15 125.3600 0.0000 . 1 . . . A 50 MET N . 25808 1 88 . 1 1 51 51 ASN H H 1 8.5780 0.0000 . 1 . . . A 51 ASN H . 25808 1 89 . 1 1 51 51 ASN N N 15 122.4600 0.0000 . 1 . . . A 51 ASN N . 25808 1 90 . 1 1 52 52 ASP H H 1 8.4400 0.0000 . 1 . . . A 52 ASP H . 25808 1 91 . 1 1 52 52 ASP N N 15 123.3800 0.0000 . 1 . . . A 52 ASP N . 25808 1 92 . 1 1 53 53 GLU H H 1 8.7100 0.0000 . 1 . . . A 53 GLU H . 25808 1 93 . 1 1 53 53 GLU N N 15 114.1440 0.0000 . 1 . . . A 53 GLU N . 25808 1 94 . 1 1 54 54 LYS H H 1 7.4470 0.0000 . 1 . . . A 54 LYS H . 25808 1 95 . 1 1 54 54 LYS N N 15 120.5100 0.0000 . 1 . . . A 54 LYS N . 25808 1 96 . 1 1 55 55 THR H H 1 9.0890 0.0000 . 1 . . . A 55 THR H . 25808 1 97 . 1 1 55 55 THR N N 15 108.5080 0.0000 . 1 . . . A 55 THR N . 25808 1 98 . 1 1 56 56 ALA H H 1 8.3600 0.0000 . 1 . . . A 56 ALA H . 25808 1 99 . 1 1 56 56 ALA N N 15 121.1700 0.0000 . 1 . . . A 56 ALA N . 25808 1 100 . 1 1 57 57 ALA H H 1 8.4100 0.0000 . 1 . . . A 57 ALA H . 25808 1 101 . 1 1 57 57 ALA N N 15 119.9000 0.0000 . 1 . . . A 57 ALA N . 25808 1 102 . 1 1 58 58 ASP H H 1 7.8400 0.0000 . 1 . . . A 58 ASP H . 25808 1 103 . 1 1 58 58 ASP N N 15 120.5400 0.0000 . 1 . . . A 58 ASP N . 25808 1 104 . 1 1 59 59 TYR H H 1 7.2700 0.0000 . 1 . . . A 59 TYR H . 25808 1 105 . 1 1 59 59 TYR N N 15 116.0900 0.0000 . 1 . . . A 59 TYR N . 25808 1 106 . 1 1 60 60 LYS H H 1 7.9000 0.0000 . 1 . . . A 60 LYS H . 25808 1 107 . 1 1 60 60 LYS N N 15 115.2290 0.0000 . 1 . . . A 60 LYS N . 25808 1 108 . 1 1 61 61 ILE H H 1 7.0200 0.0000 . 1 . . . A 61 ILE H . 25808 1 109 . 1 1 61 61 ILE N N 15 118.4360 0.0000 . 1 . . . A 61 ILE N . 25808 1 110 . 1 1 62 62 LEU H H 1 7.4880 0.0000 . 1 . . . A 62 LEU H . 25808 1 111 . 1 1 62 62 LEU N N 15 125.6180 0.0000 . 1 . . . A 62 LEU N . 25808 1 112 . 1 1 63 63 GLY H H 1 8.5950 0.0000 . 1 . . . A 63 GLY H . 25808 1 113 . 1 1 63 63 GLY N N 15 107.2200 0.0000 . 1 . . . A 63 GLY N . 25808 1 114 . 1 1 64 64 GLY H H 1 9.2070 0.0000 . 1 . . . A 64 GLY H . 25808 1 115 . 1 1 64 64 GLY N N 15 113.6500 0.0000 . 1 . . . A 64 GLY N . 25808 1 116 . 1 1 65 65 SER H H 1 8.0720 0.0000 . 1 . . . A 65 SER H . 25808 1 117 . 1 1 65 65 SER N N 15 117.8700 0.0000 . 1 . . . A 65 SER N . 25808 1 118 . 1 1 66 66 VAL H H 1 8.4600 0.0000 . 1 . . . A 66 VAL H . 25808 1 119 . 1 1 66 66 VAL N N 15 122.7400 0.0000 . 1 . . . A 66 VAL N . 25808 1 120 . 1 1 67 67 LEU H H 1 9.1400 0.0000 . 1 . . . A 67 LEU H . 25808 1 121 . 1 1 67 67 LEU N N 15 127.9760 0.0000 . 1 . . . A 67 LEU N . 25808 1 122 . 1 1 68 68 HIS H H 1 9.0400 0.0000 . 1 . . . A 68 HIS H . 25808 1 123 . 1 1 68 68 HIS N N 15 119.5500 0.0000 . 1 . . . A 68 HIS N . 25808 1 124 . 1 1 69 69 LEU H H 1 8.1040 0.0000 . 1 . . . A 69 LEU H . 25808 1 125 . 1 1 69 69 LEU N N 15 123.0360 0.0000 . 1 . . . A 69 LEU N . 25808 1 126 . 1 1 70 70 VAL H H 1 8.9900 0.0000 . 1 . . . A 70 VAL H . 25808 1 127 . 1 1 70 70 VAL N N 15 125.4800 0.0000 . 1 . . . A 70 VAL N . 25808 1 128 . 1 1 71 71 LEU H H 1 8.1280 0.0000 . 1 . . . A 71 LEU H . 25808 1 129 . 1 1 71 71 LEU N N 15 121.9100 0.0000 . 1 . . . A 71 LEU N . 25808 1 130 . 1 1 72 72 ALA H H 1 8.4800 0.0000 . 1 . . . A 72 ALA H . 25808 1 131 . 1 1 72 72 ALA N N 15 126.5900 0.0000 . 1 . . . A 72 ALA N . 25808 1 132 . 1 1 73 73 LEU H H 1 8.1960 0.0000 . 1 . . . A 73 LEU H . 25808 1 133 . 1 1 73 73 LEU N N 15 121.1230 0.0000 . 1 . . . A 73 LEU N . 25808 1 134 . 1 1 74 74 ARG H H 1 8.3700 0.0000 . 1 . . . A 74 ARG H . 25808 1 135 . 1 1 74 74 ARG N N 15 122.8200 0.0000 . 1 . . . A 74 ARG N . 25808 1 136 . 1 1 75 75 GLY H H 1 8.3800 0.0000 . 1 . . . A 75 GLY H . 25808 1 137 . 1 1 75 75 GLY N N 15 111.1000 0.0000 . 1 . . . A 75 GLY N . 25808 1 138 . 1 1 76 76 GLY H H 1 7.8550 0.0000 . 1 . . . A 76 GLY H . 25808 1 139 . 1 1 76 76 GLY N N 15 115.1440 0.0000 . 1 . . . A 76 GLY N . 25808 1 140 . 2 2 1 1 GLY N N 15 119.4640 0.0000 . 1 . . . B 77 GLY N . 25808 1 141 . 2 2 2 2 GLY H H 1 8.7270 0.0000 . 1 . . . B 78 GLY H . 25808 1 142 . 2 2 2 2 GLY N N 15 113.0060 0.0000 . 1 . . . B 78 GLY N . 25808 1 143 . 2 2 3 3 ILE H H 1 8.5600 0.0000 . 1 . . . B 79 ILE H . 25808 1 144 . 2 2 3 3 ILE N N 15 122.7300 0.0000 . 1 . . . B 79 ILE N . 25808 1 145 . 2 2 4 4 ARG H H 1 8.0290 0.0000 . 1 . . . B 80 ARG H . 25808 1 146 . 2 2 4 4 ARG N N 15 119.8800 0.0000 . 1 . . . B 80 ARG N . 25808 1 147 . 2 2 5 5 LYS H H 1 8.6640 0.0000 . 1 . . . B 81 LYS H . 25808 1 148 . 2 2 5 5 LYS N N 15 119.0400 0.0000 . 1 . . . B 81 LYS N . 25808 1 149 . 2 2 6 6 THR H H 1 8.3760 0.0000 . 1 . . . B 82 THR H . 25808 1 150 . 2 2 6 6 THR N N 15 109.9500 0.0000 . 1 . . . B 82 THR N . 25808 1 151 . 2 2 7 7 ARG H H 1 8.0170 0.0000 . 1 . . . B 83 ARG H . 25808 1 152 . 2 2 7 7 ARG N N 15 120.9500 0.0000 . 1 . . . B 83 ARG N . 25808 1 153 . 2 2 8 8 GLU H H 1 7.2600 0.0000 . 1 . . . B 84 GLU H . 25808 1 154 . 2 2 8 8 GLU N N 15 118.2010 0.0000 . 1 . . . B 84 GLU N . 25808 1 155 . 2 2 9 9 THR H H 1 8.1370 0.0000 . 1 . . . B 85 THR H . 25808 1 156 . 2 2 9 9 THR N N 15 115.2740 0.0000 . 1 . . . B 85 THR N . 25808 1 157 . 2 2 10 10 GLU H H 1 8.2740 0.0000 . 1 . . . B 86 GLU H . 25808 1 158 . 2 2 10 10 GLU N N 15 115.3010 0.0000 . 1 . . . B 86 GLU N . 25808 1 159 . 2 2 11 11 ARG H H 1 7.8100 0.0000 . 1 . . . B 87 ARG H . 25808 1 160 . 2 2 11 11 ARG N N 15 120.1740 0.0000 . 1 . . . B 87 ARG N . 25808 1 161 . 2 2 12 12 LEU H H 1 8.1700 0.0000 . 1 . . . B 88 LEU H . 25808 1 162 . 2 2 12 12 LEU N N 15 120.6580 0.0000 . 1 . . . B 88 LEU N . 25808 1 163 . 2 2 13 13 ARG H H 1 7.5100 0.0000 . 1 . . . B 89 ARG H . 25808 1 164 . 2 2 13 13 ARG N N 15 116.3250 0.0000 . 1 . . . B 89 ARG N . 25808 1 165 . 2 2 14 14 ARG H H 1 7.9250 0.0000 . 1 . . . B 90 ARG H . 25808 1 166 . 2 2 14 14 ARG N N 15 117.9040 0.0000 . 1 . . . B 90 ARG N . 25808 1 167 . 2 2 15 15 GLN H H 1 8.6820 0.0000 . 1 . . . B 91 GLN H . 25808 1 168 . 2 2 15 15 GLN N N 15 118.2030 0.0000 . 1 . . . B 91 GLN N . 25808 1 169 . 2 2 17 17 LEU H H 1 7.1390 0.0000 . 1 . . . B 93 LEU H . 25808 1 170 . 2 2 17 17 LEU N N 15 119.1400 0.0000 . 1 . . . B 93 LEU N . 25808 1 171 . 2 2 18 18 GLU H H 1 8.8490 0.0000 . 1 . . . B 94 GLU H . 25808 1 172 . 2 2 18 18 GLU N N 15 120.1400 0.0000 . 1 . . . B 94 GLU N . 25808 1 173 . 2 2 19 19 VAL H H 1 7.9860 0.0000 . 1 . . . B 95 VAL H . 25808 1 174 . 2 2 19 19 VAL N N 15 119.3300 0.0000 . 1 . . . B 95 VAL N . 25808 1 175 . 2 2 20 20 PHE H H 1 8.0270 0.0000 . 1 . . . B 96 PHE H . 25808 1 176 . 2 2 20 20 PHE N N 15 115.4580 0.0000 . 1 . . . B 96 PHE N . 25808 1 177 . 2 2 21 21 TRP H H 1 7.0700 0.0000 . 1 . . . B 97 TRP H . 25808 1 178 . 2 2 21 21 TRP N N 15 120.2280 0.0000 . 1 . . . B 97 TRP N . 25808 1 179 . 2 2 22 22 GLY H H 1 8.2450 0.0000 . 1 . . . B 98 GLY H . 25808 1 180 . 2 2 22 22 GLY N N 15 108.0000 0.0000 . 1 . . . B 98 GLY N . 25808 1 181 . 2 2 23 23 GLN H H 1 7.6820 0.0000 . 1 . . . B 99 GLN H . 25808 1 182 . 2 2 23 23 GLN N N 15 119.5160 0.0000 . 1 . . . B 99 GLN N . 25808 1 183 . 2 2 24 24 ASP H H 1 7.8800 0.0000 . 1 . . . B 100 ASP H . 25808 1 184 . 2 2 24 24 ASP N N 15 114.5990 0.0000 . 1 . . . B 100 ASP N . 25808 1 185 . 2 2 25 25 HIS H H 1 8.9680 0.0000 . 1 . . . B 101 HIS H . 25808 1 186 . 2 2 25 25 HIS N N 15 126.8200 0.0000 . 1 . . . B 101 HIS N . 25808 1 187 . 2 2 26 26 LYS H H 1 7.4170 0.0000 . 1 . . . B 102 LYS H . 25808 1 188 . 2 2 26 26 LYS N N 15 119.7470 0.0000 . 1 . . . B 102 LYS N . 25808 1 189 . 2 2 27 27 VAL H H 1 8.2900 0.0000 . 1 . . . B 103 VAL H . 25808 1 190 . 2 2 27 27 VAL N N 15 120.5910 0.0000 . 1 . . . B 103 VAL N . 25808 1 191 . 2 2 28 28 ASP H H 1 7.8860 0.0000 . 1 . . . B 104 ASP H . 25808 1 192 . 2 2 28 28 ASP N N 15 119.9620 0.0000 . 1 . . . B 104 ASP N . 25808 1 193 . 2 2 29 29 PHE H H 1 8.3570 0.0000 . 1 . . . B 105 PHE H . 25808 1 194 . 2 2 29 29 PHE N N 15 123.2050 0.0000 . 1 . . . B 105 PHE N . 25808 1 195 . 2 2 30 30 ILE H H 1 7.1500 0.0000 . 1 . . . B 106 ILE H . 25808 1 196 . 2 2 30 30 ILE N N 15 122.3290 0.0000 . 1 . . . B 106 ILE N . 25808 1 197 . 2 2 31 31 LEU H H 1 9.0100 0.0000 . 1 . . . B 107 LEU H . 25808 1 198 . 2 2 31 31 LEU N N 15 123.0500 0.0000 . 1 . . . B 107 LEU N . 25808 1 199 . 2 2 32 32 GLN H H 1 6.9640 0.0000 . 1 . . . B 108 GLN H . 25808 1 200 . 2 2 32 32 GLN N N 15 114.5500 0.0000 . 1 . . . B 108 GLN N . 25808 1 201 . 2 2 33 33 ARG H H 1 7.4790 0.0000 . 1 . . . B 109 ARG H . 25808 1 202 . 2 2 33 33 ARG N N 15 116.0340 0.0000 . 1 . . . B 109 ARG N . 25808 1 203 . 2 2 34 34 GLU H H 1 8.8350 0.0000 . 1 . . . B 110 GLU H . 25808 1 204 . 2 2 34 34 GLU N N 15 117.6300 0.0000 . 1 . . . B 110 GLU N . 25808 1 205 . 2 2 36 36 TYR H H 1 8.2210 0.0000 . 1 . . . B 112 TYR H . 25808 1 206 . 2 2 36 36 TYR N N 15 119.8000 0.0000 . 1 . . . B 112 TYR N . 25808 1 207 . 2 2 37 37 CYS H H 1 8.2330 0.0000 . 1 . . . B 113 CYS H . 25808 1 208 . 2 2 37 37 CYS N N 15 118.3190 0.0000 . 1 . . . B 113 CYS N . 25808 1 209 . 2 2 38 38 ARG H H 1 7.2680 0.0000 . 1 . . . B 114 ARG H . 25808 1 210 . 2 2 38 38 ARG N N 15 114.3910 0.0000 . 1 . . . B 114 ARG N . 25808 1 211 . 2 2 39 39 ASP H H 1 8.6200 0.0000 . 1 . . . B 115 ASP H . 25808 1 212 . 2 2 39 39 ASP N N 15 122.8970 0.0000 . 1 . . . B 115 ASP N . 25808 1 213 . 2 2 40 40 ILE H H 1 6.9760 0.0000 . 1 . . . B 116 ILE H . 25808 1 214 . 2 2 40 40 ILE N N 15 116.6200 0.0000 . 1 . . . B 116 ILE N . 25808 1 215 . 2 2 41 41 ASN H H 1 7.3970 0.0000 . 1 . . . B 117 ASN H . 25808 1 216 . 2 2 41 41 ASN N N 15 124.7620 0.0000 . 1 . . . B 117 ASN N . 25808 1 217 . 2 2 42 42 GLN H H 1 7.2670 0.0000 . 1 . . . B 118 GLN H . 25808 1 218 . 2 2 42 42 GLN N N 15 114.3910 0.0000 . 1 . . . B 118 GLN N . 25808 1 219 . 2 2 43 43 LEU H H 1 8.3090 0.0000 . 1 . . . B 119 LEU H . 25808 1 220 . 2 2 43 43 LEU N N 15 121.3870 0.0000 . 1 . . . B 119 LEU N . 25808 1 221 . 2 2 44 44 SER H H 1 7.4480 0.0000 . 1 . . . B 120 SER H . 25808 1 222 . 2 2 44 44 SER N N 15 112.3050 0.0000 . 1 . . . B 120 SER N . 25808 1 223 . 2 2 45 45 GLU H H 1 7.8310 0.0000 . 1 . . . B 121 GLU H . 25808 1 224 . 2 2 45 45 GLU N N 15 120.7490 0.0000 . 1 . . . B 121 GLU N . 25808 1 225 . 2 2 46 46 ALA H H 1 7.7280 0.0000 . 1 . . . B 122 ALA H . 25808 1 226 . 2 2 46 46 ALA N N 15 119.6880 0.0000 . 1 . . . B 122 ALA N . 25808 1 227 . 2 2 47 47 LEU H H 1 8.1660 0.0000 . 1 . . . B 123 LEU H . 25808 1 228 . 2 2 47 47 LEU N N 15 119.2580 0.0000 . 1 . . . B 123 LEU N . 25808 1 229 . 2 2 48 48 LEU H H 1 7.7800 0.0000 . 1 . . . B 124 LEU H . 25808 1 230 . 2 2 48 48 LEU N N 15 121.4990 0.0000 . 1 . . . B 124 LEU N . 25808 1 231 . 2 2 49 49 SER H H 1 8.2770 0.0000 . 1 . . . B 125 SER H . 25808 1 232 . 2 2 49 49 SER N N 15 109.7420 0.0000 . 1 . . . B 125 SER N . 25808 1 233 . 2 2 50 50 LEU H H 1 7.7800 0.0000 . 1 . . . B 126 LEU H . 25808 1 234 . 2 2 50 50 LEU N N 15 121.8110 0.0000 . 1 . . . B 126 LEU N . 25808 1 235 . 2 2 51 51 ASN H H 1 7.7100 0.0000 . 1 . . . B 127 ASN H . 25808 1 236 . 2 2 51 51 ASN N N 15 122.5260 0.0000 . 1 . . . B 127 ASN N . 25808 1 237 . 2 2 52 52 PHE H H 1 9.3000 0.0000 . 1 . . . B 128 PHE H . 25808 1 238 . 2 2 52 52 PHE N N 15 128.5500 0.0000 . 1 . . . B 128 PHE N . 25808 1 stop_ save_