data_17453 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17453 _Entry.Title ; Oligomeric Structure of the Chemokine CCL5/RANTES from NMR, MS, and SAXS Data ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-09 _Entry.Accession_date 2011-02-09 _Entry.Last_release_date 2011-02-18 _Entry.Original_release_date 2011-02-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Tetrameric model of the inflammatory chemokine CCL5/RANTES' _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 Xu Wang . . . . 17453 2 Caroline Watson . M. . . 17453 3 Joshua Sharp . S. . . 17453 4 Tracy Handel . M. . . 17453 5 James Prestegard . H. . . 17453 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' . 17453 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID chemokine . 17453 oligomer . 17453 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17453 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 59 17453 '1H chemical shifts' 58 17453 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 . . 2011-08-17 . original BMRB . 17453 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1u4l 'oligomer structure based on the dimer' 17453 PDB 2L9H 'BMRB Entry Tracking System' 17453 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17453 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21827949 _Citation.Full_citation . _Citation.Title ; Oligomeric Structure of the Chemokine CCL5/RANTES from NMR, MS, and SAXS Data. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 19 _Citation.Journal_issue 8 _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 1138 _Citation.Page_last 1148 _Citation.Year 2011 _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 Xu Wang . . . . 17453 1 2 Caroline Watson . . . . 17453 1 3 Joshua Sharp . S. . . 17453 1 4 Tracy Handel . M. . . 17453 1 5 James Prestegard . H. . . 17453 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17453 _Assembly.ID 1 _Assembly.Name ccl5 _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 chain_1 1 $ccl5 A . yes native no no . . . 17453 1 2 chain_2 1 $ccl5 B . yes native no no . . . 17453 1 3 chain_3 1 $ccl5 C . yes native no no . . . 17453 1 4 chain_4 1 $ccl5 D . yes native no no . . . 17453 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . . . 17453 1 2 disulfide single . 1 . 1 CYS 34 34 SG . 1 . 2 CYS 34 34 SG . . . . . . . . . . . . 17453 1 3 disulfide single . 1 . 1 CYS 34 34 SG . 1 . 3 CYS 34 34 SG . . . . . . . . . . . . 17453 1 4 disulfide single . 1 . 1 CYS 34 34 SG . 1 . 4 CYS 34 34 SG . . . . . . . . . . . . 17453 1 5 disulfide single . 1 . 2 CYS 34 34 SG . 1 . 3 CYS 34 34 SG . . . . . . . . . . . . 17453 1 6 disulfide single . 1 . 2 CYS 34 34 SG . 1 . 4 CYS 34 34 SG . . . . . . . . . . . . 17453 1 7 disulfide single . 1 . 3 CYS 34 34 SG . 1 . 4 CYS 34 34 SG . . . . . . . . . . . . 17453 1 8 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 2 CYS 10 10 SG . . . . . . . . . . . . 17453 1 9 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 3 CYS 10 10 SG . . . . . . . . . . . . 17453 1 10 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 4 CYS 10 10 SG . . . . . . . . . . . . 17453 1 11 disulfide single . 1 . 2 CYS 10 10 SG . 1 . 3 CYS 10 10 SG . . . . . . . . . . . . 17453 1 12 disulfide single . 1 . 2 CYS 10 10 SG . 1 . 4 CYS 10 10 SG . . . . . . . . . . . . 17453 1 13 disulfide single . 1 . 3 CYS 10 10 SG . 1 . 4 CYS 10 10 SG . . . . . . . . . . . . 17453 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ccl5 _Entity.Sf_category entity _Entity.Sf_framecode ccl5 _Entity.Entry_ID 17453 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ccl5 _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 ; SPYSSDTTPCCFAYIARPLP RAHIKEYFYTSGKCSNPAVV FVTRKNRQVCANPEKKWVRE YINSLEMS ; _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7774.992 _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 . SER . 17453 1 2 . PRO . 17453 1 3 . TYR . 17453 1 4 . SER . 17453 1 5 . SER . 17453 1 6 . ASP . 17453 1 7 . THR . 17453 1 8 . THR . 17453 1 9 . PRO . 17453 1 10 . CYS . 17453 1 11 . CYS . 17453 1 12 . PHE . 17453 1 13 . ALA . 17453 1 14 . TYR . 17453 1 15 . ILE . 17453 1 16 . ALA . 17453 1 17 . ARG . 17453 1 18 . PRO . 17453 1 19 . LEU . 17453 1 20 . PRO . 17453 1 21 . ARG . 17453 1 22 . ALA . 17453 1 23 . HIS . 17453 1 24 . ILE . 17453 1 25 . LYS . 17453 1 26 . GLU . 17453 1 27 . TYR . 17453 1 28 . PHE . 17453 1 29 . TYR . 17453 1 30 . THR . 17453 1 31 . SER . 17453 1 32 . GLY . 17453 1 33 . LYS . 17453 1 34 . CYS . 17453 1 35 . SER . 17453 1 36 . ASN . 17453 1 37 . PRO . 17453 1 38 . ALA . 17453 1 39 . VAL . 17453 1 40 . VAL . 17453 1 41 . PHE . 17453 1 42 . VAL . 17453 1 43 . THR . 17453 1 44 . ARG . 17453 1 45 . LYS . 17453 1 46 . ASN . 17453 1 47 . ARG . 17453 1 48 . GLN . 17453 1 49 . VAL . 17453 1 50 . CYS . 17453 1 51 . ALA . 17453 1 52 . ASN . 17453 1 53 . PRO . 17453 1 54 . GLU . 17453 1 55 . LYS . 17453 1 56 . LYS . 17453 1 57 . TRP . 17453 1 58 . VAL . 17453 1 59 . ARG . 17453 1 60 . GLU . 17453 1 61 . TYR . 17453 1 62 . ILE . 17453 1 63 . ASN . 17453 1 64 . SER . 17453 1 65 . LEU . 17453 1 66 . GLU . 17453 1 67 . MET . 17453 1 68 . SER . 17453 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 . SER 1 1 17453 1 . PRO 2 2 17453 1 . TYR 3 3 17453 1 . SER 4 4 17453 1 . SER 5 5 17453 1 . ASP 6 6 17453 1 . THR 7 7 17453 1 . THR 8 8 17453 1 . PRO 9 9 17453 1 . CYS 10 10 17453 1 . CYS 11 11 17453 1 . PHE 12 12 17453 1 . ALA 13 13 17453 1 . TYR 14 14 17453 1 . ILE 15 15 17453 1 . ALA 16 16 17453 1 . ARG 17 17 17453 1 . PRO 18 18 17453 1 . LEU 19 19 17453 1 . PRO 20 20 17453 1 . ARG 21 21 17453 1 . ALA 22 22 17453 1 . HIS 23 23 17453 1 . ILE 24 24 17453 1 . LYS 25 25 17453 1 . GLU 26 26 17453 1 . TYR 27 27 17453 1 . PHE 28 28 17453 1 . TYR 29 29 17453 1 . THR 30 30 17453 1 . SER 31 31 17453 1 . GLY 32 32 17453 1 . LYS 33 33 17453 1 . CYS 34 34 17453 1 . SER 35 35 17453 1 . ASN 36 36 17453 1 . PRO 37 37 17453 1 . ALA 38 38 17453 1 . VAL 39 39 17453 1 . VAL 40 40 17453 1 . PHE 41 41 17453 1 . VAL 42 42 17453 1 . THR 43 43 17453 1 . ARG 44 44 17453 1 . LYS 45 45 17453 1 . ASN 46 46 17453 1 . ARG 47 47 17453 1 . GLN 48 48 17453 1 . VAL 49 49 17453 1 . CYS 50 50 17453 1 . ALA 51 51 17453 1 . ASN 52 52 17453 1 . PRO 53 53 17453 1 . GLU 54 54 17453 1 . LYS 55 55 17453 1 . LYS 56 56 17453 1 . TRP 57 57 17453 1 . VAL 58 58 17453 1 . ARG 59 59 17453 1 . GLU 60 60 17453 1 . TYR 61 61 17453 1 . ILE 62 62 17453 1 . ASN 63 63 17453 1 . SER 64 64 17453 1 . LEU 65 65 17453 1 . GLU 66 66 17453 1 . MET 67 67 17453 1 . SER 68 68 17453 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17453 _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 $ccl5 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 17453 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 17453 _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 $ccl5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pET-23 . . . 17453 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17453 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'isotropic sample' _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 ccl5 '[U-100% 15N]' . . 1 $ccl5 . . 1 . . mM . . . . 17453 1 2 'sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 17453 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17453 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17453 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17453 _Sample.ID 2 _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details 'stretched neutral gel for alignment' _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 ccl5 '[U-100% 15N]' . . 1 $ccl5 . . 1 . . mM . . . . 17453 2 2 'sodium acetate' 'natural abundance' . . . . . . 50 . . mM . . . . 17453 2 3 polyacrylamide 'natural abundance' . . . . . . 5 . . % . . . . 17453 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17453 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17453 2 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 17453 _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' 0.05 . M 17453 1 pH 4.4 . pH 17453 1 pressure 1 . atm 17453 1 temperature 297 . K 17453 1 stop_ save_ ############################ # Computer software used # ############################ save_NAMD _Software.Sf_category software _Software.Sf_framecode NAMD _Software.Entry_ID 17453 _Software.ID 1 _Software.Type . _Software.Name NAMD _Software.Version . _Software.DOI . _Software.Details 'molecular dynamics simulation' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Phillips, Braun, Wang, Gumbart, Tajkhorshid, Villa, Chipot, Skeel, Kale, and Schulte' ; NAMD Team Theoretical and Computational Biophysics Group Beckman Institute University of Illinois 405 North Mathews MC-251 Urbana, Illinois 61801 USA ; namd@ks.uiuc.edu 17453 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17453 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17453 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17453 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17453 2 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17453 _Software.ID 3 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17453 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17453 3 stop_ save_ save_VMD _Software.Sf_category software _Software.Sf_framecode VMD _Software.Entry_ID 17453 _Software.ID 4 _Software.Type . _Software.Name VMD _Software.Version . _Software.DOI . _Software.Details 'for constructing structures' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Humphrey, Dalke & Schulten.' ; VMD Team Theoretical and Computational Biophysics Group Beckman Institute University of Illinois 405 North Mathews MC-251 Urbana, Illinois 61801 USA ; vmd@ks.uiuc.edu 17453 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17453 4 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 17453 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17453 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 17453 _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 Varian INOVA . 800 . . . 17453 1 2 spectrometer_2 Varian INOVA . 900 . . . 17453 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 17453 _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 J-mod TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17453 1 2 '2D 1H-15N TROSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17453 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17453 1 4 '2D 1H-15N J-mod TROSY' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17453 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17453 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 17453 _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 . . . . . 17453 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 17453 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 17453 _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 5 '2D 1H-15N HSQC' . . . 17453 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.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 TYR H H 1 8.081 0.03 . 1 . . . . A 3 TYR H . 17453 1 2 . 1 1 3 3 TYR N N 15 119.535 0.5 . 1 . . . . A 3 TYR N . 17453 1 3 . 1 1 4 4 SER H H 1 8.299 0.03 . 1 . . . . A 4 SER H . 17453 1 4 . 1 1 4 4 SER N N 15 117.688 0.5 . 1 . . . . A 4 SER N . 17453 1 5 . 1 1 5 5 SER H H 1 8.123 0.03 . 1 . . . . A 5 SER H . 17453 1 6 . 1 1 5 5 SER N N 15 114.930 0.5 . 1 . . . . A 5 SER N . 17453 1 7 . 1 1 6 6 ASP H H 1 7.682 0.03 . 1 . . . . A 6 ASP H . 17453 1 8 . 1 1 6 6 ASP N N 15 122.288 0.5 . 1 . . . . A 6 ASP N . 17453 1 9 . 1 1 7 7 THR H H 1 7.975 0.03 . 1 . . . . A 7 THR H . 17453 1 10 . 1 1 7 7 THR N N 15 110.391 0.5 . 1 . . . . A 7 THR N . 17453 1 11 . 1 1 8 8 THR H H 1 9.270 0.03 . 1 . . . . A 8 THR H . 17453 1 12 . 1 1 8 8 THR N N 15 117.872 0.5 . 1 . . . . A 8 THR N . 17453 1 13 . 1 1 10 10 CYS H H 1 9.116 0.03 . 1 . . . . A 10 CYS H . 17453 1 14 . 1 1 10 10 CYS N N 15 118.864 0.5 . 1 . . . . A 10 CYS N . 17453 1 15 . 1 1 11 11 CYS H H 1 9.175 0.03 . 1 . . . . A 11 CYS H . 17453 1 16 . 1 1 11 11 CYS N N 15 117.401 0.5 . 1 . . . . A 11 CYS N . 17453 1 17 . 1 1 12 12 PHE H H 1 9.305 0.03 . 1 . . . . A 12 PHE H . 17453 1 18 . 1 1 12 12 PHE N N 15 120.239 0.5 . 1 . . . . A 12 PHE N . 17453 1 19 . 1 1 13 13 ALA H H 1 7.636 0.03 . 1 . . . . A 13 ALA H . 17453 1 20 . 1 1 13 13 ALA N N 15 122.330 0.5 . 1 . . . . A 13 ALA N . 17453 1 21 . 1 1 14 14 TYR H H 1 8.110 0.03 . 1 . . . . A 14 TYR H . 17453 1 22 . 1 1 14 14 TYR N N 15 113.347 0.5 . 1 . . . . A 14 TYR N . 17453 1 23 . 1 1 15 15 ILE H H 1 9.138 0.03 . 1 . . . . A 15 ILE H . 17453 1 24 . 1 1 15 15 ILE N N 15 123.848 0.5 . 1 . . . . A 15 ILE N . 17453 1 25 . 1 1 16 16 ALA H H 1 8.567 0.03 . 1 . . . . A 16 ALA H . 17453 1 26 . 1 1 16 16 ALA N N 15 127.510 0.5 . 1 . . . . A 16 ALA N . 17453 1 27 . 1 1 17 17 ARG H H 1 7.548 0.03 . 1 . . . . A 17 ARG H . 17453 1 28 . 1 1 17 17 ARG N N 15 117.356 0.5 . 1 . . . . A 17 ARG N . 17453 1 29 . 1 1 21 21 ARG H H 1 8.532 0.03 . 1 . . . . A 21 ARG H . 17453 1 30 . 1 1 21 21 ARG N N 15 128.221 0.5 . 1 . . . . A 21 ARG N . 17453 1 31 . 1 1 22 22 ALA H H 1 8.647 0.03 . 1 . . . . A 22 ALA H . 17453 1 32 . 1 1 22 22 ALA N N 15 118.458 0.5 . 1 . . . . A 22 ALA N . 17453 1 33 . 1 1 23 23 HIS H H 1 7.770 0.03 . 1 . . . . A 23 HIS H . 17453 1 34 . 1 1 23 23 HIS N N 15 113.436 0.5 . 1 . . . . A 23 HIS N . 17453 1 35 . 1 1 24 24 ILE H H 1 7.605 0.03 . 1 . . . . A 24 ILE H . 17453 1 36 . 1 1 24 24 ILE N N 15 119.475 0.5 . 1 . . . . A 24 ILE N . 17453 1 37 . 1 1 25 25 LYS H H 1 9.401 0.03 . 1 . . . . A 25 LYS H . 17453 1 38 . 1 1 25 25 LYS N N 15 124.823 0.5 . 1 . . . . A 25 LYS N . 17453 1 39 . 1 1 26 26 GLU H H 1 7.972 0.03 . 1 . . . . A 26 GLU H . 17453 1 40 . 1 1 26 26 GLU N N 15 114.965 0.5 . 1 . . . . A 26 GLU N . 17453 1 41 . 1 1 27 27 TYR H H 1 8.389 0.03 . 1 . . . . A 27 TYR H . 17453 1 42 . 1 1 27 27 TYR N N 15 117.043 0.5 . 1 . . . . A 27 TYR N . 17453 1 43 . 1 1 28 28 PHE H H 1 8.528 0.03 . 1 . . . . A 28 PHE H . 17453 1 44 . 1 1 28 28 PHE N N 15 114.773 0.5 . 1 . . . . A 28 PHE N . 17453 1 45 . 1 1 29 29 TYR H H 1 8.995 0.03 . 1 . . . . A 29 TYR H . 17453 1 46 . 1 1 29 29 TYR N N 15 119.398 0.5 . 1 . . . . A 29 TYR N . 17453 1 47 . 1 1 30 30 THR H H 1 8.083 0.03 . 1 . . . . A 30 THR H . 17453 1 48 . 1 1 30 30 THR N N 15 111.130 0.5 . 1 . . . . A 30 THR N . 17453 1 49 . 1 1 31 31 SER H H 1 9.753 0.03 . 1 . . . . A 31 SER H . 17453 1 50 . 1 1 31 31 SER N N 15 115.139 0.5 . 1 . . . . A 31 SER N . 17453 1 51 . 1 1 32 32 GLY H H 1 9.096 0.03 . 1 . . . . A 32 GLY H . 17453 1 52 . 1 1 32 32 GLY N N 15 118.978 0.5 . 1 . . . . A 32 GLY N . 17453 1 53 . 1 1 33 33 LYS H H 1 7.991 0.03 . 1 . . . . A 33 LYS H . 17453 1 54 . 1 1 33 33 LYS N N 15 117.041 0.5 . 1 . . . . A 33 LYS N . 17453 1 55 . 1 1 34 34 CYS H H 1 7.370 0.03 . 1 . . . . A 34 CYS H . 17453 1 56 . 1 1 34 34 CYS N N 15 116.415 0.5 . 1 . . . . A 34 CYS N . 17453 1 57 . 1 1 35 35 SER H H 1 8.771 0.03 . 1 . . . . A 35 SER H . 17453 1 58 . 1 1 35 35 SER N N 15 117.817 0.5 . 1 . . . . A 35 SER N . 17453 1 59 . 1 1 36 36 ASN H H 1 8.152 0.03 . 1 . . . . A 36 ASN H . 17453 1 60 . 1 1 36 36 ASN N N 15 118.406 0.5 . 1 . . . . A 36 ASN N . 17453 1 61 . 1 1 38 38 ALA H H 1 8.179 0.03 . 1 . . . . A 38 ALA H . 17453 1 62 . 1 1 38 38 ALA N N 15 121.530 0.5 . 1 . . . . A 38 ALA N . 17453 1 63 . 1 1 39 39 VAL H H 1 8.133 0.03 . 1 . . . . A 39 VAL H . 17453 1 64 . 1 1 39 39 VAL N N 15 120.393 0.5 . 1 . . . . A 39 VAL N . 17453 1 65 . 1 1 40 40 VAL H H 1 8.766 0.03 . 1 . . . . A 40 VAL H . 17453 1 66 . 1 1 40 40 VAL N N 15 126.255 0.5 . 1 . . . . A 40 VAL N . 17453 1 67 . 1 1 41 41 PHE H H 1 9.084 0.03 . 1 . . . . A 41 PHE H . 17453 1 68 . 1 1 41 41 PHE N N 15 123.455 0.5 . 1 . . . . A 41 PHE N . 17453 1 69 . 1 1 42 42 VAL H H 1 8.861 0.03 . 1 . . . . A 42 VAL H . 17453 1 70 . 1 1 42 42 VAL N N 15 124.027 0.5 . 1 . . . . A 42 VAL N . 17453 1 71 . 1 1 43 43 THR H H 1 9.364 0.03 . 1 . . . . A 43 THR H . 17453 1 72 . 1 1 43 43 THR N N 15 118.255 0.5 . 1 . . . . A 43 THR N . 17453 1 73 . 1 1 44 44 ARG H H 1 8.499 0.03 . 1 . . . . A 44 ARG H . 17453 1 74 . 1 1 44 44 ARG N N 15 118.579 0.5 . 1 . . . . A 44 ARG N . 17453 1 75 . 1 1 45 45 LYS H H 1 7.632 0.03 . 1 . . . . A 45 LYS H . 17453 1 76 . 1 1 45 45 LYS N N 15 116.972 0.5 . 1 . . . . A 45 LYS N . 17453 1 77 . 1 1 46 46 ASN H H 1 8.289 0.03 . 1 . . . . A 46 ASN H . 17453 1 78 . 1 1 46 46 ASN N N 15 114.914 0.5 . 1 . . . . A 46 ASN N . 17453 1 79 . 1 1 47 47 ARG H H 1 7.474 0.03 . 1 . . . . A 47 ARG H . 17453 1 80 . 1 1 47 47 ARG N N 15 118.441 0.5 . 1 . . . . A 47 ARG N . 17453 1 81 . 1 1 48 48 GLN H H 1 8.820 0.03 . 1 . . . . A 48 GLN H . 17453 1 82 . 1 1 48 48 GLN N N 15 123.561 0.5 . 1 . . . . A 48 GLN N . 17453 1 83 . 1 1 49 49 VAL H H 1 8.972 0.03 . 1 . . . . A 49 VAL H . 17453 1 84 . 1 1 49 49 VAL N N 15 123.147 0.5 . 1 . . . . A 49 VAL N . 17453 1 85 . 1 1 50 50 CYS H H 1 9.030 0.03 . 1 . . . . A 50 CYS H . 17453 1 86 . 1 1 50 50 CYS N N 15 125.424 0.5 . 1 . . . . A 50 CYS N . 17453 1 87 . 1 1 51 51 ALA H H 1 9.806 0.03 . 1 . . . . A 51 ALA H . 17453 1 88 . 1 1 51 51 ALA N N 15 124.859 0.5 . 1 . . . . A 51 ALA N . 17453 1 89 . 1 1 52 52 ASN H H 1 8.202 0.03 . 1 . . . . A 52 ASN H . 17453 1 90 . 1 1 52 52 ASN N N 15 120.149 0.5 . 1 . . . . A 52 ASN N . 17453 1 91 . 1 1 54 54 GLU H H 1 7.567 0.03 . 1 . . . . A 54 GLU H . 17453 1 92 . 1 1 54 54 GLU N N 15 113.847 0.5 . 1 . . . . A 54 GLU N . 17453 1 93 . 1 1 55 55 LYS H H 1 7.237 0.03 . 1 . . . . A 55 LYS H . 17453 1 94 . 1 1 55 55 LYS N N 15 117.814 0.5 . 1 . . . . A 55 LYS N . 17453 1 95 . 1 1 56 56 LYS H H 1 8.781 0.03 . 1 . . . . A 56 LYS H . 17453 1 96 . 1 1 56 56 LYS N N 15 125.069 0.5 . 1 . . . . A 56 LYS N . 17453 1 97 . 1 1 57 57 TRP H H 1 8.123 0.03 . 1 . . . . A 57 TRP H . 17453 1 98 . 1 1 57 57 TRP N N 15 115.108 0.5 . 1 . . . . A 57 TRP N . 17453 1 99 . 1 1 59 59 ARG H H 1 7.213 0.03 . 1 . . . . A 59 ARG H . 17453 1 100 . 1 1 59 59 ARG N N 15 118.397 0.5 . 1 . . . . A 59 ARG N . 17453 1 101 . 1 1 60 60 GLU H H 1 8.339 0.03 . 1 . . . . A 60 GLU H . 17453 1 102 . 1 1 60 60 GLU N N 15 118.527 0.5 . 1 . . . . A 60 GLU N . 17453 1 103 . 1 1 61 61 TYR H H 1 8.571 0.03 . 1 . . . . A 61 TYR H . 17453 1 104 . 1 1 61 61 TYR N N 15 122.302 0.5 . 1 . . . . A 61 TYR N . 17453 1 105 . 1 1 62 62 ILE H H 1 8.384 0.03 . 1 . . . . A 62 ILE H . 17453 1 106 . 1 1 62 62 ILE N N 15 119.491 0.5 . 1 . . . . A 62 ILE N . 17453 1 107 . 1 1 63 63 ASN H H 1 7.893 0.03 . 1 . . . . A 63 ASN H . 17453 1 108 . 1 1 63 63 ASN N N 15 118.212 0.5 . 1 . . . . A 63 ASN N . 17453 1 109 . 1 1 64 64 SER H H 1 7.909 0.03 . 1 . . . . A 64 SER H . 17453 1 110 . 1 1 64 64 SER N N 15 113.936 0.5 . 1 . . . . A 64 SER N . 17453 1 111 . 1 1 65 65 LEU H H 1 7.948 0.03 . 1 . . . . A 65 LEU H . 17453 1 112 . 1 1 65 65 LEU N N 15 122.865 0.5 . 1 . . . . A 65 LEU N . 17453 1 113 . 1 1 66 66 GLU H H 1 8.076 0.03 . 1 . . . . A 66 GLU H . 17453 1 114 . 1 1 66 66 GLU N N 15 114.599 0.5 . 1 . . . . A 66 GLU N . 17453 1 115 . 1 1 67 67 MET H H 1 8.044 0.03 . 1 . . . . A 67 MET H . 17453 1 116 . 1 1 67 67 MET N N 15 121.849 0.5 . 1 . . . . A 67 MET N . 17453 1 117 . 1 1 68 68 SER N N 15 122.500 0.5 . 1 . . . . A 68 SER N . 17453 1 stop_ save_