data_15124 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15124 _Entry.Title ; Discovery and optimization of a natural HIV-1 entry inhibitor targeting the gp41 fusion peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-02-01 _Entry.Accession_date 2007-02-01 _Entry.Last_release_date 2007-05-21 _Entry.Original_release_date 2007-05-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Complex of VIR165 and FP1-23' _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.Entry_ID 1 Jan Munch . . . 15124 2 Ludger Standker . . . 15124 3 Knut Adermann . . . 15124 4 Axel Schulz . . . 15124 5 Stefan Pohlmann . . . 15124 6 Chawaree Chaipan . . . 15124 7 Thorsten Biet . . . 15124 8 Thomas Peters . . . 15124 9 Bernd Meyer . . . 15124 10 Dennis Wilhelm . . . 15124 11 Hong Lu . . . 15124 12 Weiguo Jing . . . 15124 13 Shibo Jiang . . . 15124 14 Wolf-Georg Forssmann . . . 15124 15 Frank Kirchhoff . . . 15124 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' . 15124 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Hamburg' . 15124 2 . 'University of Luebeck' . 15124 3 . 'University of Ulm' . 15124 4 . 'Institute for Peptide Research (IPF)' . 15124 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Peptide complex' . 15124 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15124 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 218 15124 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 . . 2007-05-21 2007-02-01 original author . 15124 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JNR 'BMRB Entry Tracking System' 15124 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15124 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17448989 _Citation.Full_citation . _Citation.Title 'Discovery and optimization of a natural HIV-1 entry inhibitor targeting the gp41 fusion peptide' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full . _Citation.Journal_volume 129 _Citation.Journal_issue 2 _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 263 _Citation.Page_last 275 _Citation.Year 2007 _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.Entry_ID _Citation_author.Citation_ID 1 Jan Munch . . . 15124 1 2 Ludger Standker . . . 15124 1 3 Knut Adermann . . . 15124 1 4 Axel Schulz . . . 15124 1 5 M. Schindler . . . 15124 1 6 R. Chinnadurai . . . 15124 1 7 Stefan Pohlmann . . . 15124 1 8 Chawaree Chaipan . . . 15124 1 9 Thorsten Biet . . . 15124 1 10 Thomas Peters . . . 15124 1 11 Bernd Meyer . . . 15124 1 12 Dennis Wilhelm . . . 15124 1 13 Hong Lu . . . 15124 1 14 Weiguo Jing . . . 15124 1 15 Shibo Jiang . . . 15124 1 16 Wolf-Georg Forssmann . . . 15124 1 17 Frank Kirchhoff . . . 15124 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15124 _Assembly.ID 1 _Assembly.Name 'Complex of VIR165 and FP1-23' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 VIR165 1 $VIR165 A . yes native no no . . . 15124 1 2 FP1-23 2 $FP1-23 B . yes native no no . . . 15124 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulphide 1 . 1 VIR165 1 CYS 6 6 SG . 1 VIR165 1 CYS 11 11 SG . VIR165 6 cys SG . VIR165 11 cys SG 15124 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Fusion Peptide complex with VIR165' 15124 1 'Inhibition of HIV Proliferation' 15124 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VIR165 _Entity.Sf_category entity _Entity.Sf_framecode VIR165 _Entity.Entry_ID 15124 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name VIR165 _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 ; LEAIPCSIPPCFAFNKPFVF ; _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _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 2013-12-03 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2JNR . "Discovery And Optimization Of A Natural Hiv-1 Entry Inhibitor Targeting The Gp41 Fusion Peptide" . . . . . 100.00 20 100.00 100.00 4.93e-04 . . . . 15124 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LEU . 15124 1 2 . GLU . 15124 1 3 . ALA . 15124 1 4 . ILE . 15124 1 5 . PRO . 15124 1 6 . CYS . 15124 1 7 . SER . 15124 1 8 . ILE . 15124 1 9 . PRO . 15124 1 10 . PRO . 15124 1 11 . CYS . 15124 1 12 . PHE . 15124 1 13 . ALA . 15124 1 14 . PHE . 15124 1 15 . ASN . 15124 1 16 . LYS . 15124 1 17 . PRO . 15124 1 18 . PHE . 15124 1 19 . VAL . 15124 1 20 . PHE . 15124 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 . LEU 1 1 15124 1 . GLU 2 2 15124 1 . ALA 3 3 15124 1 . ILE 4 4 15124 1 . PRO 5 5 15124 1 . CYS 6 6 15124 1 . SER 7 7 15124 1 . ILE 8 8 15124 1 . PRO 9 9 15124 1 . PRO 10 10 15124 1 . CYS 11 11 15124 1 . PHE 12 12 15124 1 . ALA 13 13 15124 1 . PHE 14 14 15124 1 . ASN 15 15 15124 1 . LYS 16 16 15124 1 . PRO 17 17 15124 1 . PHE 18 18 15124 1 . VAL 19 19 15124 1 . PHE 20 20 15124 1 stop_ save_ save_FP1-23 _Entity.Sf_category entity _Entity.Sf_framecode FP1-23 _Entity.Entry_ID 15124 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name FP1-23 _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 ; AVGIGALFLGFLGAAGSTMG ARS ; _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 23 _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 2125.487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-31 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1ERF . "Conformational Mapping Of The N-Terminal Fusion Peptide Of Hiv-1 Gp41 Using 13c-Enhanced Fourier Transform Infrared Spectroscop" . . . . . 100.00 24 100.00 100.00 4.39e-04 . . . . 15124 2 2 no PDB 1P5A . "Conformational Mapping Of The N-Terminal Peptide Of Hiv-1 Gp41 In Lipid Detergent And Aqueous Environments Using 13c- Enhanced " . . . . . 100.00 24 100.00 100.00 4.39e-04 . . . . 15124 2 3 no PDB 2JNR . "Discovery And Optimization Of A Natural Hiv-1 Entry Inhibitor Targeting The Gp41 Fusion Peptide" . . . . . 100.00 23 100.00 100.00 4.40e-04 . . . . 15124 2 4 no EMBL CAA82777 . "env [Human immunodeficiency virus 1]" . . . . . 100.00 68 100.00 100.00 8.89e-05 . . . . 15124 2 5 no EMBL CAA82778 . "env [Human immunodeficiency virus 1]" . . . . . 100.00 68 100.00 100.00 8.53e-05 . . . . 15124 2 6 no EMBL CAA82780 . "env [Human immunodeficiency virus 1]" . . . . . 100.00 68 100.00 100.00 8.36e-05 . . . . 15124 2 7 no GB AAA96326 . "envelope glycoprotein gp120 [Human immunodeficiency virus 1]" . . . . . 100.00 854 100.00 100.00 2.53e-05 . . . . 15124 2 8 no GB AAB03749 . "envelope polyprotein [Human immunodeficiency virus 1]" . . . . . 100.00 848 100.00 100.00 2.53e-05 . . . . 15124 2 9 no GB AAB17030 . "envelope glycoprotein 120, partial [Human immunodeficiency virus 1]" . . . . . 78.26 540 100.00 100.00 4.32e-02 . . . . 15124 2 10 no GB AAB59751 . "envelope polyprotein [Human immunodeficiency virus 1]" . . . . . 100.00 861 100.00 100.00 2.54e-05 . . . . 15124 2 11 no GB AAB68317 . "envelope glycoprotein, partial [Human immunodeficiency virus 1]" . . . . . 78.26 433 100.00 100.00 6.39e-02 . . . . 15124 2 12 no SP P03377 . "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" . . . . . 100.00 861 100.00 100.00 2.54e-05 . . . . 15124 2 13 no SP P20871 . "RecName: Full=Envelope glycoprotein gp160; AltName: Full=Env polyprotein; Contains: RecName: Full=Surface protein gp120; Short=" . . . . . 100.00 848 100.00 100.00 2.53e-05 . . . . 15124 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 . ALA . 15124 2 2 . VAL . 15124 2 3 . GLY . 15124 2 4 . ILE . 15124 2 5 . GLY . 15124 2 6 . ALA . 15124 2 7 . LEU . 15124 2 8 . PHE . 15124 2 9 . LEU . 15124 2 10 . GLY . 15124 2 11 . PHE . 15124 2 12 . LEU . 15124 2 13 . GLY . 15124 2 14 . ALA . 15124 2 15 . ALA . 15124 2 16 . GLY . 15124 2 17 . SER . 15124 2 18 . THR . 15124 2 19 . MET . 15124 2 20 . GLY . 15124 2 21 . ALA . 15124 2 22 . ARG . 15124 2 23 . SER . 15124 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 . ALA 1 1 15124 2 . VAL 2 2 15124 2 . GLY 3 3 15124 2 . ILE 4 4 15124 2 . GLY 5 5 15124 2 . ALA 6 6 15124 2 . LEU 7 7 15124 2 . PHE 8 8 15124 2 . LEU 9 9 15124 2 . GLY 10 10 15124 2 . PHE 11 11 15124 2 . LEU 12 12 15124 2 . GLY 13 13 15124 2 . ALA 14 14 15124 2 . ALA 15 15 15124 2 . GLY 16 16 15124 2 . SER 17 17 15124 2 . THR 18 18 15124 2 . MET 19 19 15124 2 . GLY 20 20 15124 2 . ALA 21 21 15124 2 . ARG 22 22 15124 2 . SER 23 23 15124 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 15124 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $VIR165 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15124 1 2 2 $FP1-23 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15124 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 15124 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $VIR165 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15124 1 2 2 $FP1-23 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15124 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_FPVIR_complex _Sample.Sf_category sample _Sample.Sf_framecode FPVIR_complex _Sample.Entry_ID 15124 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O; 3%DMSO added' _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 VIR165 'natural abundance' . . 1 $VIR165 . . 0.75 . . mM . . . . 15124 1 2 FP1-23 'natural abundance' . . 2 $FP1-23 . . 0.75 . . mM . . . . 15124 1 3 DMSO . . . . . . . 3 . . % . . . . 15124 1 4 H2O . . . . . . . 90 . . % . . . . 15124 1 5 D2O . . . . . . . 10 . . % . . . . 15124 1 stop_ save_ ####################### # Sample conditions # ####################### save_RT-Water _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode RT-Water _Sample_condition_list.Entry_ID 15124 _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 . M 15124 1 pH 4.7 . pH 15124 1 pressure 1 . atm 15124 1 temperature 298 . K 15124 1 stop_ save_ ############################ # Computer software used # ############################ save_SYBYL _Software.Sf_category software _Software.Sf_framecode SYBYL _Software.Entry_ID 15124 _Software.ID 1 _Software.Name SYBYL _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 15124 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 15124 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_nmr_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode nmr_spectrometer_1 _NMR_spectrometer.Entry_ID 15124 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Avance _NMR_spectrometer.Model DPX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_nmr_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode nmr_spectrometer_2 _NMR_spectrometer.Entry_ID 15124 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DPX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_nmr_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode nmr_spectrometer_3 _NMR_spectrometer.Entry_ID 15124 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DPX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 250 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 15124 _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 'Avance DRX 700' Bruker DRX . 700 . . . 15124 1 2 'Bruker DRX 500' Bruker DRX . 500 . . . 15124 1 3 'Bruker DPX 250' Bruker DPX . 250 . . . 15124 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 15124 _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-1H NOESY' no . . . . . . . . . . 1 $FPVIR_complex isotropic . . 1 $RT-Water . . . . . . . . . . . . . . . . . . . . . 15124 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $FPVIR_complex isotropic . . 1 $RT-Water . . . . . . . . . . . . . . . . . . . . . 15124 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $FPVIR_complex isotropic . . 1 $RT-Water . . . . . . . . . . . . . . . . . . . . . 15124 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_external_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode external_DSS _Chem_shift_reference.Entry_ID 15124 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . . . . . 15124 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 15124 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $RT-Water _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $external_DSS _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-1H NOESY' . . . 15124 1 2 '2D DQF-COSY' . . . 15124 1 3 '2D 1H-1H TOCSY' . . . 15124 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 LEU HA H 1 3.854 0.02 . 1 . . . . 1 LEU HA . 15124 1 2 . 1 1 1 1 LEU HG H 1 0.775 0.02 . 1 . . . . 1 LEU HG . 15124 1 3 . 1 1 1 1 LEU HD11 H 1 0.775 0.02 . 1 . . . . 1 LEU HD1 . 15124 1 4 . 1 1 1 1 LEU HD12 H 1 0.775 0.02 . 1 . . . . 1 LEU HD1 . 15124 1 5 . 1 1 1 1 LEU HD13 H 1 0.775 0.02 . 1 . . . . 1 LEU HD1 . 15124 1 6 . 1 1 1 1 LEU HD21 H 1 0.692 0.02 . 1 . . . . 1 LEU HD2 . 15124 1 7 . 1 1 1 1 LEU HD22 H 1 0.692 0.02 . 1 . . . . 1 LEU HD2 . 15124 1 8 . 1 1 1 1 LEU HD23 H 1 0.692 0.02 . 1 . . . . 1 LEU HD2 . 15124 1 9 . 1 1 2 2 GLU H H 1 8.596 0.02 . 1 . . . . 2 GLU H . 15124 1 10 . 1 1 2 2 GLU HA H 1 4.203 0.02 . 1 . . . . 2 GLU HA . 15124 1 11 . 1 1 3 3 ALA H H 1 8.317 0.02 . 1 . . . . 3 ALA H . 15124 1 12 . 1 1 3 3 ALA HA H 1 4.140 0.02 . 1 . . . . 3 ALA HA . 15124 1 13 . 1 1 3 3 ALA HB1 H 1 1.157 0.02 . 1 . . . . 3 ALA HB . 15124 1 14 . 1 1 3 3 ALA HB2 H 1 1.157 0.02 . 1 . . . . 3 ALA HB . 15124 1 15 . 1 1 3 3 ALA HB3 H 1 1.157 0.02 . 1 . . . . 3 ALA HB . 15124 1 16 . 1 1 4 4 ILE H H 1 8.047 0.02 . 1 . . . . 4 ILE H . 15124 1 17 . 1 1 4 4 ILE HA H 1 4.293 0.02 . 1 . . . . 4 ILE HA . 15124 1 18 . 1 1 4 4 ILE HB H 1 1.690 0.02 . 1 . . . . 4 ILE HB . 15124 1 19 . 1 1 4 4 ILE HG12 H 1 1.004 0.02 . 1 . . . . 4 ILE HG12 . 15124 1 20 . 1 1 4 4 ILE HG13 H 1 1.345 0.02 . 1 . . . . 4 ILE HG13 . 15124 1 21 . 1 1 4 4 ILE HG21 H 1 0.790 0.02 . 1 . . . . 4 ILE HG2 . 15124 1 22 . 1 1 4 4 ILE HG22 H 1 0.790 0.02 . 1 . . . . 4 ILE HG2 . 15124 1 23 . 1 1 4 4 ILE HG23 H 1 0.790 0.02 . 1 . . . . 4 ILE HG2 . 15124 1 24 . 1 1 4 4 ILE HD11 H 1 0.693 0.02 . 1 . . . . 4 ILE HD1 . 15124 1 25 . 1 1 4 4 ILE HD12 H 1 0.693 0.02 . 1 . . . . 4 ILE HD1 . 15124 1 26 . 1 1 4 4 ILE HD13 H 1 0.693 0.02 . 1 . . . . 4 ILE HD1 . 15124 1 27 . 1 1 5 5 PRO HA H 1 4.228 0.02 . 5 . . . . 5 PRO HA . 15124 1 28 . 1 1 5 5 PRO HD2 H 1 3.426 0.02 . 5 . . . . 5 PRO HD2 . 15124 1 29 . 1 1 5 5 PRO HD3 H 1 3.521 0.02 . 5 . . . . 5 PRO HD3 . 15124 1 30 . 1 1 6 6 CYS H H 1 8.165 0.02 . 1 . . . . 6 CYS H . 15124 1 31 . 1 1 6 6 CYS HA H 1 4.569 0.02 . 1 . . . . 6 CYS HA . 15124 1 32 . 1 1 6 6 CYS HB2 H 1 3.022 0.02 . 1 . . . . 6 CYS HB2 . 15124 1 33 . 1 1 6 6 CYS HB3 H 1 2.868 0.02 . 1 . . . . 6 CYS HB3 . 15124 1 34 . 1 1 7 7 SER H H 1 8.622 0.02 . 1 . . . . 7 SER H . 15124 1 35 . 1 1 7 7 SER HA H 1 4.230 0.02 . 1 . . . . 7 SER HA . 15124 1 36 . 1 1 7 7 SER HB2 H 1 3.724 0.02 . 1 . . . . 7 SER HB2 . 15124 1 37 . 1 1 7 7 SER HB3 H 1 3.676 0.02 . 1 . . . . 7 SER HB3 . 15124 1 38 . 1 1 8 8 ILE H H 1 7.467 0.02 . 1 . . . . 8 ILE H . 15124 1 39 . 1 1 8 8 ILE HA H 1 4.370 0.02 . 1 . . . . 8 ILE HA . 15124 1 40 . 1 1 8 8 ILE HB H 1 1.650 0.02 . 1 . . . . 8 ILE HB . 15124 1 41 . 1 1 8 8 ILE HG12 H 1 0.883 0.02 . 1 . . . . 8 ILE HG12 . 15124 1 42 . 1 1 8 8 ILE HG13 H 1 1.293 0.02 . 1 . . . . 8 ILE HG13 . 15124 1 43 . 1 1 8 8 ILE HG21 H 1 0.726 0.02 . 1 . . . . 8 ILE HG2 . 15124 1 44 . 1 1 8 8 ILE HG22 H 1 0.726 0.02 . 1 . . . . 8 ILE HG2 . 15124 1 45 . 1 1 8 8 ILE HG23 H 1 0.726 0.02 . 1 . . . . 8 ILE HG2 . 15124 1 46 . 1 1 8 8 ILE HD11 H 1 0.695 0.02 . 1 . . . . 8 ILE HD1 . 15124 1 47 . 1 1 8 8 ILE HD12 H 1 0.695 0.02 . 1 . . . . 8 ILE HD1 . 15124 1 48 . 1 1 8 8 ILE HD13 H 1 0.695 0.02 . 1 . . . . 8 ILE HD1 . 15124 1 49 . 1 1 9 9 PRO HA H 1 4.221 0.02 . 5 . . . . 9 PRO HA . 15124 1 50 . 1 1 9 9 PRO HD2 H 1 3.699 0.02 . 5 . . . . 9 PRO HD2 . 15124 1 51 . 1 1 10 10 PRO HA H 1 4.268 0.02 . 1 . . . . 10 PRO HA . 15124 1 52 . 1 1 10 10 PRO HD2 H 1 3.430 0.02 . 1 . . . . 10 PRO HD2 . 15124 1 53 . 1 1 10 10 PRO HD3 H 1 3.333 0.02 . 1 . . . . 10 PRO HD3 . 15124 1 54 . 1 1 11 11 CYS H H 1 8.596 0.02 . 1 . . . . 11 CYS H . 15124 1 55 . 1 1 11 11 CYS HA H 1 4.573 0.02 . 1 . . . . 11 CYS HA . 15124 1 56 . 1 1 11 11 CYS HB2 H 1 3.022 0.02 . 1 . . . . 11 CYS HB2 . 15124 1 57 . 1 1 11 11 CYS HB3 H 1 2.563 0.02 . 1 . . . . 11 CYS HB3 . 15124 1 58 . 1 1 12 12 PHE H H 1 8.197 0.02 . 1 . . . . 12 PHE H . 15124 1 59 . 1 1 12 12 PHE HA H 1 4.436 0.02 . 1 . . . . 12 PHE HA . 15124 1 60 . 1 1 12 12 PHE HB2 H 1 2.865 0.02 . 1 . . . . 12 PHE HB2 . 15124 1 61 . 1 1 12 12 PHE HB3 H 1 2.711 0.02 . 1 . . . . 12 PHE HB3 . 15124 1 62 . 1 1 12 12 PHE HD1 H 1 7.025 0.02 . 1 . . . . 12 PHE HD1 . 15124 1 63 . 1 1 12 12 PHE HE1 H 1 7.138 0.02 . 1 . . . . 12 PHE HE1 . 15124 1 64 . 1 1 13 13 ALA H H 1 8.150 0.02 . 1 . . . . 13 ALA H . 15124 1 65 . 1 1 13 13 ALA HA H 1 4.112 0.02 . 1 . . . . 13 ALA HA . 15124 1 66 . 1 1 13 13 ALA HB1 H 1 1.102 0.02 . 1 . . . . 13 ALA HB . 15124 1 67 . 1 1 13 13 ALA HB2 H 1 1.102 0.02 . 1 . . . . 13 ALA HB . 15124 1 68 . 1 1 13 13 ALA HB3 H 1 1.102 0.02 . 1 . . . . 13 ALA HB . 15124 1 69 . 1 1 14 14 PHE H H 1 7.917 0.02 . 1 . . . . 14 PHE H . 15124 1 70 . 1 1 14 14 PHE HA H 1 4.395 0.02 . 1 . . . . 14 PHE HA . 15124 1 71 . 1 1 14 14 PHE HB2 H 1 2.972 0.02 . 1 . . . . 14 PHE HB2 . 15124 1 72 . 1 1 14 14 PHE HB3 H 1 2.864 0.02 . 1 . . . . 14 PHE HB3 . 15124 1 73 . 1 1 15 15 ASN H H 1 8.164 0.02 . 1 . . . . 15 ASN H . 15124 1 74 . 1 1 15 15 ASN HA H 1 4.469 0.02 . 1 . . . . 15 ASN HA . 15124 1 75 . 1 1 15 15 ASN HB2 H 1 2.572 0.02 . 1 . . . . 15 ASN HB2 . 15124 1 76 . 1 1 15 15 ASN HB3 H 1 2.512 0.02 . 1 . . . . 15 ASN HB3 . 15124 1 77 . 1 1 16 16 LYS H H 1 7.915 0.02 . 1 . . . . 16 LYS H . 15124 1 78 . 1 1 16 16 LYS HA H 1 4.368 0.02 . 1 . . . . 16 LYS HA . 15124 1 79 . 1 1 16 16 LYS HB2 H 1 1.608 0.02 . 1 . . . . 16 LYS HB2 . 15124 1 80 . 1 1 16 16 LYS HG2 H 1 1.244 0.02 . 1 . . . . 16 LYS HG2 . 15124 1 81 . 1 1 16 16 LYS HD2 H 1 1.497 0.02 . 1 . . . . 16 LYS HD2 . 15124 1 82 . 1 1 16 16 LYS HE2 H 1 2.801 0.02 . 1 . . . . 16 LYS HE2 . 15124 1 83 . 1 1 16 16 LYS HZ1 H 1 7.363 0.02 . 1 . . . . 16 LYS HZ . 15124 1 84 . 1 1 16 16 LYS HZ2 H 1 7.363 0.02 . 1 . . . . 16 LYS HZ . 15124 1 85 . 1 1 16 16 LYS HZ3 H 1 7.363 0.02 . 1 . . . . 16 LYS HZ . 15124 1 86 . 1 1 17 17 PRO HA H 1 4.176 0.02 . 1 . . . . 17 PRO HA . 15124 1 87 . 1 1 17 17 PRO HD2 H 1 3.582 0.02 . 1 . . . . 17 PRO HD2 . 15124 1 88 . 1 1 17 17 PRO HD3 H 1 3.433 0.02 . 1 . . . . 17 PRO HD3 . 15124 1 89 . 1 1 18 18 PHE H H 1 8.064 0.02 . 1 . . . . 18 PHE H . 15124 1 90 . 1 1 18 18 PHE HA H 1 4.369 0.02 . 1 . . . . 18 PHE HA . 15124 1 91 . 1 1 18 18 PHE HB2 H 1 2.828 0.02 . 1 . . . . 18 PHE HB2 . 15124 1 92 . 1 1 18 18 PHE HB3 H 1 2.828 0.02 . 1 . . . . 18 PHE HB3 . 15124 1 93 . 1 1 18 18 PHE HD1 H 1 6.998 0.02 . 1 . . . . 18 PHE HD1 . 15124 1 94 . 1 1 19 19 VAL H H 1 7.636 0.02 . 1 . . . . 19 VAL H . 15124 1 95 . 1 1 19 19 VAL HA H 1 3.868 0.02 . 1 . . . . 19 VAL HA . 15124 1 96 . 1 1 19 19 VAL HB H 1 1.747 0.02 . 1 . . . . 19 VAL HB . 15124 1 97 . 1 1 19 19 VAL HG11 H 1 0.660 0.02 . 1 . . . . 19 VAL HG1 . 15124 1 98 . 1 1 19 19 VAL HG12 H 1 0.660 0.02 . 1 . . . . 19 VAL HG1 . 15124 1 99 . 1 1 19 19 VAL HG13 H 1 0.660 0.02 . 1 . . . . 19 VAL HG1 . 15124 1 100 . 1 1 20 20 PHE H H 1 7.532 0.02 . 1 . . . . 20 PHE H . 15124 1 101 . 1 1 20 20 PHE HA H 1 4.211 0.02 . 1 . . . . 20 PHE HA . 15124 1 102 . 1 1 20 20 PHE HB2 H 1 2.942 0.02 . 1 . . . . 20 PHE HB2 . 15124 1 103 . 1 1 20 20 PHE HB3 H 1 2.771 0.02 . 1 . . . . 20 PHE HB3 . 15124 1 104 . 2 2 1 1 ALA HA H 1 3.969 0.02 . 1 . . . . 22 ALA HA . 15124 1 105 . 2 2 1 1 ALA HB1 H 1 1.341 0.02 . 1 . . . . 22 ALA HB . 15124 1 106 . 2 2 1 1 ALA HB2 H 1 1.341 0.02 . 1 . . . . 22 ALA HB . 15124 1 107 . 2 2 1 1 ALA HB3 H 1 1.341 0.02 . 1 . . . . 22 ALA HB . 15124 1 108 . 2 2 2 2 VAL H H 1 8.356 0.02 . 1 . . . . 23 VAL H . 15124 1 109 . 2 2 2 2 VAL HA H 1 4.007 0.02 . 1 . . . . 23 VAL HA . 15124 1 110 . 2 2 2 2 VAL HB H 1 1.899 0.02 . 1 . . . . 23 VAL HB . 15124 1 111 . 2 2 2 2 VAL HG11 H 1 0.794 0.02 . 1 . . . . 23 VAL HG1 . 15124 1 112 . 2 2 2 2 VAL HG12 H 1 0.794 0.02 . 1 . . . . 23 VAL HG1 . 15124 1 113 . 2 2 2 2 VAL HG13 H 1 0.794 0.02 . 1 . . . . 23 VAL HG1 . 15124 1 114 . 2 2 3 3 GLY H H 1 8.326 0.02 . 1 . . . . 24 GLY H . 15124 1 115 . 2 2 3 3 GLY HA2 H 1 3.820 0.02 . 1 . . . . 24 GLY HA2 . 15124 1 116 . 2 2 3 3 GLY HA3 H 1 3.721 0.02 . 1 . . . . 24 GLY HA3 . 15124 1 117 . 2 2 4 4 ILE H H 1 7.949 0.02 . 1 . . . . 25 ILE H . 15124 1 118 . 2 2 4 4 ILE HA H 1 4.025 0.02 . 1 . . . . 25 ILE HA . 15124 1 119 . 2 2 4 4 ILE HB H 1 1.714 0.02 . 1 . . . . 25 ILE HB . 15124 1 120 . 2 2 4 4 ILE HG12 H 1 1.291 0.02 . 1 . . . . 25 ILE HG12 . 15124 1 121 . 2 2 4 4 ILE HG13 H 1 1.022 0.02 . 1 . . . . 25 ILE HG13 . 15124 1 122 . 2 2 4 4 ILE HD11 H 1 0.694 0.02 . 1 . . . . 25 ILE HD1 . 15124 1 123 . 2 2 4 4 ILE HD12 H 1 0.694 0.02 . 1 . . . . 25 ILE HD1 . 15124 1 124 . 2 2 4 4 ILE HD13 H 1 0.694 0.02 . 1 . . . . 25 ILE HD1 . 15124 1 125 . 2 2 5 5 GLY H H 1 8.368 0.02 . 1 . . . . 26 GLY H . 15124 1 126 . 2 2 5 5 GLY HA2 H 1 3.763 0.02 . 1 . . . . 26 GLY HA2 . 15124 1 127 . 2 2 6 6 ALA H H 1 7.944 0.02 . 1 . . . . 27 ALA H . 15124 1 128 . 2 2 6 6 ALA HA H 1 4.077 0.02 . 1 . . . . 27 ALA HA . 15124 1 129 . 2 2 6 6 ALA HB1 H 1 1.168 0.02 . 1 . . . . 27 ALA HB . 15124 1 130 . 2 2 6 6 ALA HB2 H 1 1.168 0.02 . 1 . . . . 27 ALA HB . 15124 1 131 . 2 2 6 6 ALA HB3 H 1 1.168 0.02 . 1 . . . . 27 ALA HB . 15124 1 132 . 2 2 7 7 LEU H H 1 7.929 0.02 . 1 . . . . 28 LEU H . 15124 1 133 . 2 2 7 7 LEU HA H 1 4.085 0.02 . 1 . . . . 28 LEU HA . 15124 1 134 . 2 2 7 7 LEU HB2 H 1 1.263 0.02 . 1 . . . . 28 LEU HB2 . 15124 1 135 . 2 2 7 7 LEU HB3 H 1 1.261 0.02 . 1 . . . . 28 LEU HB3 . 15124 1 136 . 2 2 7 7 LEU HD11 H 1 0.718 0.02 . 1 . . . . 28 LEU HD1 . 15124 1 137 . 2 2 7 7 LEU HD12 H 1 0.718 0.02 . 1 . . . . 28 LEU HD1 . 15124 1 138 . 2 2 7 7 LEU HD13 H 1 0.718 0.02 . 1 . . . . 28 LEU HD1 . 15124 1 139 . 2 2 7 7 LEU HD21 H 1 0.661 0.02 . 1 . . . . 28 LEU HD2 . 15124 1 140 . 2 2 7 7 LEU HD22 H 1 0.661 0.02 . 1 . . . . 28 LEU HD2 . 15124 1 141 . 2 2 7 7 LEU HD23 H 1 0.661 0.02 . 1 . . . . 28 LEU HD2 . 15124 1 142 . 2 2 8 8 PHE H H 1 7.988 0.02 . 1 . . . . 29 PHE H . 15124 1 143 . 2 2 8 8 PHE HA H 1 4.439 0.02 . 1 . . . . 29 PHE HA . 15124 1 144 . 2 2 8 8 PHE HB2 H 1 2.940 0.02 . 1 . . . . 29 PHE HB2 . 15124 1 145 . 2 2 8 8 PHE HB3 H 1 2.859 0.02 . 1 . . . . 29 PHE HB3 . 15124 1 146 . 2 2 8 8 PHE HD1 H 1 7.062 0.02 . 1 . . . . 29 PHE HD1 . 15124 1 147 . 2 2 9 9 LEU H H 1 7.961 0.02 . 1 . . . . 30 LEU H . 15124 1 148 . 2 2 9 9 LEU HA H 1 4.097 0.02 . 1 . . . . 30 LEU HA . 15124 1 149 . 2 2 9 9 LEU HB2 H 1 1.379 0.02 . 1 . . . . 30 LEU HB2 . 15124 1 150 . 2 2 9 9 LEU HG H 1 1.380 0.02 . 1 . . . . 30 LEU HG . 15124 1 151 . 2 2 10 10 GLY H H 1 7.410 0.02 . 1 . . . . 31 GLY H . 15124 1 152 . 2 2 10 10 GLY HA2 H 1 3.570 0.02 . 1 . . . . 31 GLY HA2 . 15124 1 153 . 2 2 10 10 GLY HA3 H 1 3.667 0.02 . 1 . . . . 31 GLY HA3 . 15124 1 154 . 2 2 11 11 PHE H H 1 7.865 0.02 . 1 . . . . 32 PHE H . 15124 1 155 . 2 2 11 11 PHE HA H 1 4.456 0.02 . 1 . . . . 32 PHE HA . 15124 1 156 . 2 2 11 11 PHE HB2 H 1 2.963 0.02 . 1 . . . . 32 PHE HB2 . 15124 1 157 . 2 2 11 11 PHE HB3 H 1 2.883 0.02 . 1 . . . . 32 PHE HB3 . 15124 1 158 . 2 2 11 11 PHE HD1 H 1 7.097 0.02 . 1 . . . . 32 PHE HD1 . 15124 1 159 . 2 2 12 12 LEU H H 1 8.091 0.02 . 1 . . . . 33 LEU H . 15124 1 160 . 2 2 12 12 LEU HA H 1 4.130 0.02 . 1 . . . . 33 LEU HA . 15124 1 161 . 2 2 12 12 LEU HB2 H 1 1.437 0.02 . 1 . . . . 33 LEU HB2 . 15124 1 162 . 2 2 12 12 LEU HB3 H 1 1.380 0.02 . 1 . . . . 33 LEU HB3 . 15124 1 163 . 2 2 12 12 LEU HD11 H 1 0.728 0.02 . 1 . . . . 33 LEU HD1 . 15124 1 164 . 2 2 12 12 LEU HD12 H 1 0.728 0.02 . 1 . . . . 33 LEU HD1 . 15124 1 165 . 2 2 12 12 LEU HD13 H 1 0.728 0.02 . 1 . . . . 33 LEU HD1 . 15124 1 166 . 2 2 12 12 LEU HD21 H 1 0.669 0.02 . 1 . . . . 33 LEU HD2 . 15124 1 167 . 2 2 12 12 LEU HD22 H 1 0.669 0.02 . 1 . . . . 33 LEU HD2 . 15124 1 168 . 2 2 12 12 LEU HD23 H 1 0.669 0.02 . 1 . . . . 33 LEU HD2 . 15124 1 169 . 2 2 13 13 GLY H H 1 7.705 0.02 . 1 . . . . 34 GLY H . 15124 1 170 . 2 2 13 13 GLY HA2 H 1 3.694 0.02 . 1 . . . . 34 GLY HA2 . 15124 1 171 . 2 2 14 14 ALA H H 1 8.200 0.02 . 5 . . . . 35 ALA H . 15124 1 172 . 2 2 14 14 ALA HA H 1 4.120 0.02 . 5 . . . . 35 ALA HA . 15124 1 173 . 2 2 14 14 ALA HB1 H 1 1.227 0.02 . 5 . . . . 35 ALA HB . 15124 1 174 . 2 2 14 14 ALA HB2 H 1 1.227 0.02 . 5 . . . . 35 ALA HB . 15124 1 175 . 2 2 14 14 ALA HB3 H 1 1.227 0.02 . 5 . . . . 35 ALA HB . 15124 1 176 . 2 2 15 15 ALA H H 1 8.199 0.02 . 5 . . . . 36 ALA H . 15124 1 177 . 2 2 15 15 ALA HA H 1 4.126 0.02 . 5 . . . . 36 ALA HA . 15124 1 178 . 2 2 15 15 ALA HB1 H 1 1.233 0.02 . 5 . . . . 36 ALA HB . 15124 1 179 . 2 2 15 15 ALA HB2 H 1 1.233 0.02 . 5 . . . . 36 ALA HB . 15124 1 180 . 2 2 15 15 ALA HB3 H 1 1.233 0.02 . 5 . . . . 36 ALA HB . 15124 1 181 . 2 2 16 16 GLY H H 1 8.163 0.02 . 1 . . . . 37 GLY H . 15124 1 182 . 2 2 16 16 GLY HA2 H 1 3.790 0.02 . 1 . . . . 37 GLY HA2 . 15124 1 183 . 2 2 17 17 SER H H 1 8.005 0.02 . 1 . . . . 38 SER H . 15124 1 184 . 2 2 17 17 SER HA H 1 4.357 0.02 . 1 . . . . 38 SER HA . 15124 1 185 . 2 2 17 17 SER HB2 H 1 3.770 0.02 . 1 . . . . 38 SER HB2 . 15124 1 186 . 2 2 17 17 SER HB3 H 1 3.701 0.02 . 1 . . . . 38 SER HB3 . 15124 1 187 . 2 2 18 18 THR H H 1 8.076 0.02 . 1 . . . . 39 THR H . 15124 1 188 . 2 2 18 18 THR HA H 1 4.213 0.02 . 1 . . . . 39 THR HA . 15124 1 189 . 2 2 18 18 THR HB H 1 4.123 0.02 . 1 . . . . 39 THR HB . 15124 1 190 . 2 2 18 18 THR HG21 H 1 1.039 0.02 . 1 . . . . 39 THR HG1 . 15124 1 191 . 2 2 18 18 THR HG22 H 1 1.039 0.02 . 1 . . . . 39 THR HG1 . 15124 1 192 . 2 2 18 18 THR HG23 H 1 1.039 0.02 . 1 . . . . 39 THR HG1 . 15124 1 193 . 2 2 19 19 MET H H 1 8.188 0.02 . 1 . . . . 40 MET H . 15124 1 194 . 2 2 19 19 MET HA H 1 4.301 0.02 . 1 . . . . 40 MET HA . 15124 1 195 . 2 2 19 19 MET HB2 H 1 1.939 0.02 . 1 . . . . 40 MET HB2 . 15124 1 196 . 2 2 19 19 MET HB3 H 1 1.848 0.02 . 1 . . . . 40 MET HB3 . 15124 1 197 . 2 2 19 19 MET HG2 H 1 2.443 0.02 . 1 . . . . 40 MET HG2 . 15124 1 198 . 2 2 19 19 MET HG3 H 1 2.367 0.02 . 1 . . . . 40 MET HG3 . 15124 1 199 . 2 2 20 20 GLY H H 1 8.227 0.02 . 1 . . . . 41 GLY H . 15124 1 200 . 2 2 20 20 GLY HA2 H 1 3.761 0.02 . 1 . . . . 41 GLY HA2 . 15124 1 201 . 2 2 20 20 GLY HA3 H 1 3.761 0.02 . 1 . . . . 41 GLY HA3 . 15124 1 202 . 2 2 21 21 ALA H H 1 8.000 0.02 . 1 . . . . 42 ALA H . 15124 1 203 . 2 2 21 21 ALA HA H 1 4.140 0.02 . 1 . . . . 42 ALA HA . 15124 1 204 . 2 2 21 21 ALA HB1 H 1 1.223 0.02 . 1 . . . . 42 ALA HB . 15124 1 205 . 2 2 21 21 ALA HB2 H 1 1.223 0.02 . 1 . . . . 42 ALA HB . 15124 1 206 . 2 2 21 21 ALA HB3 H 1 1.223 0.02 . 1 . . . . 42 ALA HB . 15124 1 207 . 2 2 22 22 ARG H H 1 8.224 0.02 . 1 . . . . 43 ARG H . 15124 1 208 . 2 2 22 22 ARG HA H 1 4.201 0.02 . 1 . . . . 43 ARG HA . 15124 1 209 . 2 2 22 22 ARG HB2 H 1 1.733 0.02 . 1 . . . . 43 ARG HB2 . 15124 1 210 . 2 2 22 22 ARG HB3 H 1 1.616 0.02 . 1 . . . . 43 ARG HB3 . 15124 1 211 . 2 2 22 22 ARG HG2 H 1 1.495 0.02 . 1 . . . . 43 ARG HG2 . 15124 1 212 . 2 2 22 22 ARG HD2 H 1 3.038 0.02 . 1 . . . . 43 ARG HD2 . 15124 1 213 . 2 2 22 22 ARG HH11 H 1 7.028 0.02 . 1 . . . . 43 ARG NH1 . 15124 1 214 . 2 2 22 22 ARG HH12 H 1 7.028 0.02 . 1 . . . . 43 ARG NH1 . 15124 1 215 . 2 2 23 23 SER H H 1 8.069 0.02 . 1 . . . . 44 SER H . 15124 1 216 . 2 2 23 23 SER HA H 1 4.242 0.02 . 1 . . . . 44 SER HA . 15124 1 217 . 2 2 23 23 SER HB2 H 1 3.693 0.02 . 1 . . . . 44 SER HB2 . 15124 1 218 . 2 2 23 23 SER HB3 H 1 3.693 0.02 . 1 . . . . 44 SER HB3 . 15124 1 stop_ save_