data_19702 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19702 _Entry.Title ; Structure of the dimerization domain of the human polyoma, JC virus agnoprotein is an amphipathic alpha-helix. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-23 _Entry.Accession_date 2013-12-23 _Entry.Last_release_date 2014-04-11 _Entry.Original_release_date 2014-04-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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.Entry_ID 1 Pascale Coric . . . 19702 2 Sami Saribas . A. . 19702 3 Magid Abou-Gharbia . . . 19702 4 Wayne Childers . . . 19702 5 Martyn White . . . 19702 6 Serge Bouaziz . . . 19702 7 Mahmut Safak . . . 19702 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' . 19702 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Agnoprotein . 19702 'DNA replication' . 19702 NMR . 19702 'polyomavirus JCV' . 19702 'progressive multifocal leukoencephalopathy' . 19702 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19702 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 256 19702 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 . . 2014-04-11 2013-12-23 original author . 19702 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MJ2 'BMRB Entry Tracking System' 19702 stop_ save_ ############### # Citations # ############### save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 19702 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24672035 _Citation.Full_citation . _Citation.Title 'Nuclear magnetic resonance structure revealed that human polyoma JC virus agnoprotein contains an alpha-helix encompassing the Leu/Ile/Phe-rich domain.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol.' _Citation.Journal_name_full 'Journal of virology' _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 2014 _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 Pascale Coric . . . 19702 1 2 A. 'Sami Saribas' . . . 19702 1 3 Magid Abou-Gharbia . . . 19702 1 4 Wayne Childers . . . 19702 1 5 Martyn White . K. . 19702 1 6 Serge Bouaziz . . . 19702 1 7 Mahmut Safak . . . 19702 1 stop_ save_ save_citation_3 _Citation.Sf_category citations _Citation.Sf_framecode citation_3 _Citation.Entry_ID 19702 _Citation.ID 2 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21920573 _Citation.Full_citation . _Citation.Title 'Human polyomavirus JC small regulatory agnoprotein forms highly stable dimers and oligomers: implications for their roles in agnoprotein function.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Virology _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.Entry_ID _Citation_author.Citation_ID 1 Sami Saribas . A. . 19702 2 2 T. Arachea . B. . 19702 2 3 M. White . K. . 19702 2 4 E. Viola . R. . 19702 2 5 M. Safak . . . 19702 2 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19702 _Citation.ID 3 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Nuclear magnetic resonance structure revealed that human polyoma, JC virus agnoprotein contains an alpha-helix encompassing the Leu/Ile/Phe-rich domain' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J Virol.' _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.Entry_ID _Citation_author.Citation_ID 1 Pascale Coric . . . 19702 3 2 Sami Saribas . A. . 19702 3 3 Magid Abou-Gharbia . . . 19702 3 4 Wayne Childers . . . 19702 3 5 Martyn White . . . 19702 3 6 Serge Bouaziz . . . 19702 3 7 Mahmut Safak . . . 19702 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19702 _Assembly.ID 1 _Assembly.Name 'dimerization domain of the human polyoma, JC virus agnoprotein' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'AGNO protein' 1 $AGNO_protein A . yes native no no . . . 19702 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AGNO_protein _Entity.Sf_category entity _Entity.Sf_framecode AGNO_protein _Entity.Entry_ID 19702 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AGNO _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 ; TWSGTKKRAQRILIFLLEFL LDFCTGEDSVDGKKRQ ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4207.912 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2MJ2 . "Structure Of The Dimerization Domain Of The Human Polyoma, Jc Virus Agnoprotein Is An Amphipathic Alpha-helix" . . . . . 100.00 36 100.00 100.00 6.22e-16 . . . . 19702 1 2 no DBJ BAB11695 . "agnoprotein [JC polyomavirus]" . . . . . 100.00 71 100.00 100.00 1.26e-16 . . . . 19702 1 3 no DBJ BAB11701 . "agnoprotein [JC polyomavirus]" . . . . . 100.00 71 100.00 100.00 1.16e-16 . . . . 19702 1 4 no DBJ BAB11707 . "agnoprotein [JC polyomavirus]" . . . . . 100.00 71 100.00 100.00 1.21e-16 . . . . 19702 1 5 no DBJ BAB11713 . "agnoprotein [JC polyomavirus]" . . . . . 100.00 71 100.00 100.00 1.38e-16 . . . . 19702 1 6 no DBJ BAB11719 . "agnoprotein [JC polyomavirus]" . . . . . 100.00 71 100.00 100.00 1.16e-16 . . . . 19702 1 7 no EMBL CDJ79842 . "Agnoprotein [JC polyomavirus type 3A]" . . . . . 100.00 71 100.00 100.00 1.16e-16 . . . . 19702 1 8 no GB AAA82098 . "agnoprotein [JC polyomavirus]" . . . . . 100.00 71 100.00 100.00 1.21e-16 . . . . 19702 1 9 no GB AAB41702 . "agnoprotein [JC polyomavirus]" . . . . . 100.00 71 100.00 100.00 1.26e-16 . . . . 19702 1 10 no GB AAB41708 . "agnoprotein [JC polyomavirus]" . . . . . 100.00 71 100.00 100.00 1.16e-16 . . . . 19702 1 11 no GB AAB41714 . "agnoprotein [JC polyomavirus]" . . . . . 100.00 71 100.00 100.00 1.16e-16 . . . . 19702 1 12 no GB AAB62681 . "agno [JC polyomavirus]" . . . . . 100.00 71 100.00 100.00 1.33e-16 . . . . 19702 1 13 no REF NP_043508 . "hypothetical protein [JC polyomavirus]" . . . . . 100.00 71 100.00 100.00 1.21e-16 . . . . 19702 1 14 no SP P03086 . "RecName: Full=Agnoprotein; AltName: Full=Agno [JC polyomavirus]" . . . . . 100.00 71 100.00 100.00 1.21e-16 . . . . 19702 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 1 THR . 19702 1 2 2 TRP . 19702 1 3 3 SER . 19702 1 4 4 GLY . 19702 1 5 5 THR . 19702 1 6 6 LYS . 19702 1 7 7 LYS . 19702 1 8 8 ARG . 19702 1 9 9 ALA . 19702 1 10 10 GLN . 19702 1 11 11 ARG . 19702 1 12 12 ILE . 19702 1 13 13 LEU . 19702 1 14 14 ILE . 19702 1 15 15 PHE . 19702 1 16 16 LEU . 19702 1 17 17 LEU . 19702 1 18 18 GLU . 19702 1 19 19 PHE . 19702 1 20 20 LEU . 19702 1 21 21 LEU . 19702 1 22 22 ASP . 19702 1 23 23 PHE . 19702 1 24 24 CYS . 19702 1 25 25 THR . 19702 1 26 26 GLY . 19702 1 27 27 GLU . 19702 1 28 28 ASP . 19702 1 29 29 SER . 19702 1 30 30 VAL . 19702 1 31 31 ASP . 19702 1 32 32 GLY . 19702 1 33 33 LYS . 19702 1 34 34 LYS . 19702 1 35 35 ARG . 19702 1 36 36 GLN . 19702 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 . THR 1 1 19702 1 . TRP 2 2 19702 1 . SER 3 3 19702 1 . GLY 4 4 19702 1 . THR 5 5 19702 1 . LYS 6 6 19702 1 . LYS 7 7 19702 1 . ARG 8 8 19702 1 . ALA 9 9 19702 1 . GLN 10 10 19702 1 . ARG 11 11 19702 1 . ILE 12 12 19702 1 . LEU 13 13 19702 1 . ILE 14 14 19702 1 . PHE 15 15 19702 1 . LEU 16 16 19702 1 . LEU 17 17 19702 1 . GLU 18 18 19702 1 . PHE 19 19 19702 1 . LEU 20 20 19702 1 . LEU 21 21 19702 1 . ASP 22 22 19702 1 . PHE 23 23 19702 1 . CYS 24 24 19702 1 . THR 25 25 19702 1 . GLY 26 26 19702 1 . GLU 27 27 19702 1 . ASP 28 28 19702 1 . SER 29 29 19702 1 . VAL 30 30 19702 1 . ASP 31 31 19702 1 . GLY 32 32 19702 1 . LYS 33 33 19702 1 . LYS 34 34 19702 1 . ARG 35 35 19702 1 . GLN 36 36 19702 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 19702 _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 $AGNO_protein . 10632 virus . 'JC polyomavirus' JCV . . Virus . Polyomavirus 'JC polyomavirus' . . . . . . . . . . . . . . . . . . . . . 19702 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 19702 _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 $AGNO_protein . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19702 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19702 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'NMR experiments were recorded on a sample at a concentration of 0.5 mM in water with 30% (v/v) TFE, pH 3.0, at 293K, 303K and 313K' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'water with 30% (v/v) TFE (Trifluoroethanol, CF3CH2OH)' _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 AGNO 'natural abundance' . . 1 $AGNO_protein . . 0.5 . . mM . . . . 19702 1 2 H2O 'natural abundance' . . . . . . 70 . . v/v . . . . 19702 1 3 TFE '[U-100% 2H]' . . . . . . 30 . . v/v . . . . 19702 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 19702 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'sample at a concentration of 0.5 mM in water with 30% (v/v) TFE (Trifluoroethanol, CF3CH2OH), pH 3.0, at 293K, 303K and 313K, on an Avance Bruker Spectrometer operating at 600.13 MHz and equipped with a cryoprobe.' 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 19702 1 pH 3.0 . pH 19702 1 pressure 1 . atm 19702 1 temperature 293 . K 19702 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19702 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'sample at a concentration of 0.5 mM in water with 30% (v/v) TFE (Trifluoroethanol, CF3CH2OH), pH 3.0, at 293K, 303K and 313K, on an Avance Bruker Spectrometer operating at 600.13 MHz and equipped with a cryoprobe.' 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 19702 2 pH 3.0 . pH 19702 2 pressure 1 . atm 19702 2 temperature 303 . K 19702 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 19702 _Sample_condition_list.ID 3 _Sample_condition_list.Details 'sample at a concentration of 0.5 mM in water with 30% (v/v) TFE (Trifluoroethanol, CF3CH2OH), pH 3.0, at 293K, 303K and 313K, on an Avance Bruker Spectrometer operating at 600.13 MHz and equipped with a cryoprobe.' 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 19702 3 pH 3.0 . pH 19702 3 pressure 1 . atm 19702 3 temperature 313 . K 19702 3 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19702 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details 'Bruker Biospin' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19702 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19702 1 stop_ save_ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 19702 _Software.ID 2 _Software.Name CCPNMR_Analysis _Software.Version 2.2.2 _Software.Details 'Analysis and assignment to get NMR restraints' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19702 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19702 2 'data analysis' 19702 2 'peak picking' 19702 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19702 _Software.ID 3 _Software.Name ARIA _Software.Version 2.3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 19702 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19702 3 refinement 19702 3 'structure solution' 19702 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19702 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19702 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'equipped with a cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19702 _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 . 600 . . . 19702 1 2 spectrometer_2 Bruker Avance . 600 'equipped with a cryoprobe' . . 19702 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 19702 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19702 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19702 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19702 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 19702 _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 0.00 internal direct 1.000000000 . . . . . . . . . 19702 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 19702 _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-1H NOESY' . . . 19702 1 2 '2D 1H-1H TOCSY' . . . 19702 1 3 '2D DQF-COSY' . . . 19702 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 2 2 TRP H H 1 8.776 . . 1 . . . A 2 TRP H . 19702 1 2 . 1 1 2 2 TRP HA H 1 4.825 . . 1 . . . A 2 TRP HA . 19702 1 3 . 1 1 2 2 TRP HB2 H 1 3.346 . . 2 . . . A 2 TRP HB2 . 19702 1 4 . 1 1 2 2 TRP HB3 H 1 3.346 . . 2 . . . A 2 TRP HB3 . 19702 1 5 . 1 1 2 2 TRP HD1 H 1 7.336 . . 1 . . . A 2 TRP HD1 . 19702 1 6 . 1 1 2 2 TRP HE1 H 1 10.045 . . 1 . . . A 2 TRP HE1 . 19702 1 7 . 1 1 2 2 TRP HE3 H 1 7.663 . . 1 . . . A 2 TRP HE3 . 19702 1 8 . 1 1 2 2 TRP HZ2 H 1 7.496 . . 1 . . . A 2 TRP HZ2 . 19702 1 9 . 1 1 2 2 TRP HZ3 H 1 7.146 . . 1 . . . A 2 TRP HZ3 . 19702 1 10 . 1 1 2 2 TRP HH2 H 1 7.231 . . 1 . . . A 2 TRP HH2 . 19702 1 11 . 1 1 3 3 SER H H 1 8.174 . . 1 . . . A 3 SER H . 19702 1 12 . 1 1 3 3 SER HA H 1 4.315 . . 1 . . . A 3 SER HA . 19702 1 13 . 1 1 3 3 SER HB2 H 1 3.784 . . 2 . . . A 3 SER HB2 . 19702 1 14 . 1 1 3 3 SER HB3 H 1 3.867 . . 2 . . . A 3 SER HB3 . 19702 1 15 . 1 1 4 4 GLY H H 1 7.499 . . 1 . . . A 4 GLY H . 19702 1 16 . 1 1 4 4 GLY HA2 H 1 3.678 . . 2 . . . A 4 GLY HA2 . 19702 1 17 . 1 1 4 4 GLY HA3 H 1 3.769 . . 2 . . . A 4 GLY HA3 . 19702 1 18 . 1 1 5 5 THR H H 1 7.823 . . 1 . . . A 5 THR H . 19702 1 19 . 1 1 5 5 THR HA H 1 4.143 . . 1 . . . A 5 THR HA . 19702 1 20 . 1 1 5 5 THR HB H 1 4.264 . . 1 . . . A 5 THR HB . 19702 1 21 . 1 1 5 5 THR HG21 H 1 1.288 . . 1 . . . A 5 THR HG21 . 19702 1 22 . 1 1 5 5 THR HG22 H 1 1.288 . . 1 . . . A 5 THR HG22 . 19702 1 23 . 1 1 5 5 THR HG23 H 1 1.288 . . 1 . . . A 5 THR HG23 . 19702 1 24 . 1 1 6 6 LYS H H 1 8.040 . . 1 . . . A 6 LYS H . 19702 1 25 . 1 1 6 6 LYS HA H 1 4.143 . . 1 . . . A 6 LYS HA . 19702 1 26 . 1 1 6 6 LYS HB2 H 1 1.799 . . 2 . . . A 6 LYS HB2 . 19702 1 27 . 1 1 6 6 LYS HB3 H 1 1.863 . . 2 . . . A 6 LYS HB3 . 19702 1 28 . 1 1 6 6 LYS HG2 H 1 1.478 . . 2 . . . A 6 LYS HG2 . 19702 1 29 . 1 1 6 6 LYS HG3 H 1 1.478 . . 2 . . . A 6 LYS HG3 . 19702 1 30 . 1 1 6 6 LYS HD2 H 1 1.648 . . 2 . . . A 6 LYS HD2 . 19702 1 31 . 1 1 6 6 LYS HD3 H 1 1.648 . . 2 . . . A 6 LYS HD3 . 19702 1 32 . 1 1 7 7 LYS H H 1 7.897 . . 1 . . . A 7 LYS H . 19702 1 33 . 1 1 7 7 LYS HA H 1 4.179 . . 1 . . . A 7 LYS HA . 19702 1 34 . 1 1 7 7 LYS HB2 H 1 1.859 . . 2 . . . A 7 LYS HB2 . 19702 1 35 . 1 1 7 7 LYS HB3 H 1 1.859 . . 2 . . . A 7 LYS HB3 . 19702 1 36 . 1 1 7 7 LYS HG2 H 1 1.459 . . 2 . . . A 7 LYS HG2 . 19702 1 37 . 1 1 7 7 LYS HG3 H 1 1.703 . . 2 . . . A 7 LYS HG3 . 19702 1 38 . 1 1 8 8 ARG H H 1 7.884 . . 1 . . . A 8 ARG H . 19702 1 39 . 1 1 8 8 ARG HA H 1 4.115 . . 1 . . . A 8 ARG HA . 19702 1 40 . 1 1 8 8 ARG HB2 H 1 1.795 . . 2 . . . A 8 ARG HB2 . 19702 1 41 . 1 1 8 8 ARG HB3 H 1 1.912 . . 2 . . . A 8 ARG HB3 . 19702 1 42 . 1 1 8 8 ARG HG2 H 1 1.644 . . 2 . . . A 8 ARG HG2 . 19702 1 43 . 1 1 8 8 ARG HG3 H 1 1.646 . . 2 . . . A 8 ARG HG3 . 19702 1 44 . 1 1 8 8 ARG HD2 H 1 3.206 . . 2 . . . A 8 ARG HD2 . 19702 1 45 . 1 1 8 8 ARG HD3 H 1 3.206 . . 2 . . . A 8 ARG HD3 . 19702 1 46 . 1 1 8 8 ARG HE H 1 7.153 . . 1 . . . A 8 ARG HE . 19702 1 47 . 1 1 9 9 ALA H H 1 8.031 . . 1 . . . A 9 ALA H . 19702 1 48 . 1 1 9 9 ALA HA H 1 4.119 . . 1 . . . A 9 ALA HA . 19702 1 49 . 1 1 9 9 ALA HB1 H 1 1.477 . . 1 . . . A 9 ALA HB1 . 19702 1 50 . 1 1 9 9 ALA HB2 H 1 1.477 . . 1 . . . A 9 ALA HB2 . 19702 1 51 . 1 1 9 9 ALA HB3 H 1 1.477 . . 1 . . . A 9 ALA HB3 . 19702 1 52 . 1 1 10 10 GLN H H 1 8.040 . . 1 . . . A 10 GLN H . 19702 1 53 . 1 1 10 10 GLN HA H 1 4.043 . . 1 . . . A 10 GLN HA . 19702 1 54 . 1 1 10 10 GLN HB2 H 1 2.176 . . 2 . . . A 10 GLN HB2 . 19702 1 55 . 1 1 10 10 GLN HB3 H 1 2.176 . . 2 . . . A 10 GLN HB3 . 19702 1 56 . 1 1 10 10 GLN HG2 H 1 2.374 . . 2 . . . A 10 GLN HG2 . 19702 1 57 . 1 1 10 10 GLN HG3 H 1 2.483 . . 2 . . . A 10 GLN HG3 . 19702 1 58 . 1 1 10 10 GLN HE21 H 1 6.615 . . 2 . . . A 10 GLN HE21 . 19702 1 59 . 1 1 10 10 GLN HE22 H 1 6.955 . . 2 . . . A 10 GLN HE22 . 19702 1 60 . 1 1 11 11 ARG H H 1 7.768 . . 1 . . . A 11 ARG H . 19702 1 61 . 1 1 11 11 ARG HA H 1 4.077 . . 1 . . . A 11 ARG HA . 19702 1 62 . 1 1 11 11 ARG HB2 H 1 1.983 . . 2 . . . A 11 ARG HB2 . 19702 1 63 . 1 1 11 11 ARG HB3 H 1 1.983 . . 2 . . . A 11 ARG HB3 . 19702 1 64 . 1 1 11 11 ARG HG2 H 1 1.720 . . 2 . . . A 11 ARG HG2 . 19702 1 65 . 1 1 11 11 ARG HG3 H 1 1.760 . . 2 . . . A 11 ARG HG3 . 19702 1 66 . 1 1 11 11 ARG HD2 H 1 3.200 . . 2 . . . A 11 ARG HD2 . 19702 1 67 . 1 1 11 11 ARG HD3 H 1 3.200 . . 2 . . . A 11 ARG HD3 . 19702 1 68 . 1 1 11 11 ARG HE H 1 7.189 . . 1 . . . A 11 ARG HE . 19702 1 69 . 1 1 12 12 ILE H H 1 7.777 . . 1 . . . A 12 ILE H . 19702 1 70 . 1 1 12 12 ILE HA H 1 3.913 . . 1 . . . A 12 ILE HA . 19702 1 71 . 1 1 12 12 ILE HB H 1 2.003 . . 1 . . . A 12 ILE HB . 19702 1 72 . 1 1 12 12 ILE HG12 H 1 1.712 . . 2 . . . A 12 ILE HG12 . 19702 1 73 . 1 1 12 12 ILE HG13 H 1 1.197 . . 2 . . . A 12 ILE HG13 . 19702 1 74 . 1 1 12 12 ILE HG21 H 1 0.972 . . 1 . . . A 12 ILE HG21 . 19702 1 75 . 1 1 12 12 ILE HG22 H 1 0.972 . . 1 . . . A 12 ILE HG22 . 19702 1 76 . 1 1 12 12 ILE HG23 H 1 0.972 . . 1 . . . A 12 ILE HG23 . 19702 1 77 . 1 1 12 12 ILE HD11 H 1 0.863 . . 1 . . . A 12 ILE HD11 . 19702 1 78 . 1 1 12 12 ILE HD12 H 1 0.863 . . 1 . . . A 12 ILE HD12 . 19702 1 79 . 1 1 12 12 ILE HD13 H 1 0.863 . . 1 . . . A 12 ILE HD13 . 19702 1 80 . 1 1 13 13 LEU H H 1 7.894 . . 1 . . . A 13 LEU H . 19702 1 81 . 1 1 13 13 LEU HA H 1 4.141 . . 1 . . . A 13 LEU HA . 19702 1 82 . 1 1 13 13 LEU HB2 H 1 1.765 . . 2 . . . A 13 LEU HB2 . 19702 1 83 . 1 1 13 13 LEU HB3 H 1 1.765 . . 2 . . . A 13 LEU HB3 . 19702 1 84 . 1 1 13 13 LEU HD11 H 1 0.929 . . 2 . . . A 13 LEU HD11 . 19702 1 85 . 1 1 13 13 LEU HD12 H 1 0.929 . . 2 . . . A 13 LEU HD12 . 19702 1 86 . 1 1 13 13 LEU HD13 H 1 0.929 . . 2 . . . A 13 LEU HD13 . 19702 1 87 . 1 1 13 13 LEU HD21 H 1 0.929 . . 2 . . . A 13 LEU HD21 . 19702 1 88 . 1 1 13 13 LEU HD22 H 1 0.929 . . 2 . . . A 13 LEU HD22 . 19702 1 89 . 1 1 13 13 LEU HD23 H 1 0.929 . . 2 . . . A 13 LEU HD23 . 19702 1 90 . 1 1 14 14 ILE H H 1 7.832 . . 1 . . . A 14 ILE H . 19702 1 91 . 1 1 14 14 ILE HA H 1 3.798 . . 1 . . . A 14 ILE HA . 19702 1 92 . 1 1 14 14 ILE HB H 1 1.918 . . 1 . . . A 14 ILE HB . 19702 1 93 . 1 1 14 14 ILE HG12 H 1 1.716 . . 2 . . . A 14 ILE HG12 . 19702 1 94 . 1 1 14 14 ILE HG13 H 1 1.277 . . 2 . . . A 14 ILE HG13 . 19702 1 95 . 1 1 14 14 ILE HG21 H 1 0.905 . . 1 . . . A 14 ILE HG21 . 19702 1 96 . 1 1 14 14 ILE HG22 H 1 0.905 . . 1 . . . A 14 ILE HG22 . 19702 1 97 . 1 1 14 14 ILE HG23 H 1 0.905 . . 1 . . . A 14 ILE HG23 . 19702 1 98 . 1 1 14 14 ILE HD11 H 1 0.855 . . 1 . . . A 14 ILE HD11 . 19702 1 99 . 1 1 14 14 ILE HD12 H 1 0.855 . . 1 . . . A 14 ILE HD12 . 19702 1 100 . 1 1 14 14 ILE HD13 H 1 0.855 . . 1 . . . A 14 ILE HD13 . 19702 1 101 . 1 1 15 15 PHE H H 1 7.691 . . 1 . . . A 15 PHE H . 19702 1 102 . 1 1 15 15 PHE HA H 1 4.359 . . 1 . . . A 15 PHE HA . 19702 1 103 . 1 1 15 15 PHE HB2 H 1 3.363 . . 2 . . . A 15 PHE HB2 . 19702 1 104 . 1 1 15 15 PHE HB3 H 1 3.247 . . 2 . . . A 15 PHE HB3 . 19702 1 105 . 1 1 15 15 PHE HE1 H 1 7.256 . . 3 . . . A 15 PHE HE1 . 19702 1 106 . 1 1 15 15 PHE HE2 H 1 7.256 . . 3 . . . A 15 PHE HE2 . 19702 1 107 . 1 1 16 16 LEU H H 1 8.434 . . 1 . . . A 16 LEU H . 19702 1 108 . 1 1 16 16 LEU HA H 1 4.096 . . 1 . . . A 16 LEU HA . 19702 1 109 . 1 1 16 16 LEU HB2 H 1 1.928 . . 2 . . . A 16 LEU HB2 . 19702 1 110 . 1 1 16 16 LEU HB3 H 1 1.928 . . 2 . . . A 16 LEU HB3 . 19702 1 111 . 1 1 16 16 LEU HG H 1 1.735 . . 1 . . . A 16 LEU HG . 19702 1 112 . 1 1 16 16 LEU HD11 H 1 0.951 . . 2 . . . A 16 LEU HD11 . 19702 1 113 . 1 1 16 16 LEU HD12 H 1 0.951 . . 2 . . . A 16 LEU HD12 . 19702 1 114 . 1 1 16 16 LEU HD13 H 1 0.951 . . 2 . . . A 16 LEU HD13 . 19702 1 115 . 1 1 16 16 LEU HD21 H 1 0.912 . . 2 . . . A 16 LEU HD21 . 19702 1 116 . 1 1 16 16 LEU HD22 H 1 0.912 . . 2 . . . A 16 LEU HD22 . 19702 1 117 . 1 1 16 16 LEU HD23 H 1 0.912 . . 2 . . . A 16 LEU HD23 . 19702 1 118 . 1 1 17 17 LEU H H 1 8.494 . . 1 . . . A 17 LEU H . 19702 1 119 . 1 1 17 17 LEU HA H 1 4.106 . . 1 . . . A 17 LEU HA . 19702 1 120 . 1 1 17 17 LEU HB2 H 1 1.898 . . 2 . . . A 17 LEU HB2 . 19702 1 121 . 1 1 17 17 LEU HB3 H 1 1.884 . . 2 . . . A 17 LEU HB3 . 19702 1 122 . 1 1 17 17 LEU HG H 1 1.627 . . 1 . . . A 17 LEU HG . 19702 1 123 . 1 1 17 17 LEU HD11 H 1 0.926 . . 2 . . . A 17 LEU HD11 . 19702 1 124 . 1 1 17 17 LEU HD12 H 1 0.926 . . 2 . . . A 17 LEU HD12 . 19702 1 125 . 1 1 17 17 LEU HD13 H 1 0.926 . . 2 . . . A 17 LEU HD13 . 19702 1 126 . 1 1 17 17 LEU HD21 H 1 0.879 . . 2 . . . A 17 LEU HD21 . 19702 1 127 . 1 1 17 17 LEU HD22 H 1 0.879 . . 2 . . . A 17 LEU HD22 . 19702 1 128 . 1 1 17 17 LEU HD23 H 1 0.879 . . 2 . . . A 17 LEU HD23 . 19702 1 129 . 1 1 18 18 GLU H H 1 8.287 . . 1 . . . A 18 GLU H . 19702 1 130 . 1 1 18 18 GLU HA H 1 3.942 . . 1 . . . A 18 GLU HA . 19702 1 131 . 1 1 18 18 GLU HB2 H 1 2.245 . . 2 . . . A 18 GLU HB2 . 19702 1 132 . 1 1 18 18 GLU HB3 H 1 2.064 . . 2 . . . A 18 GLU HB3 . 19702 1 133 . 1 1 18 18 GLU HG2 H 1 2.667 . . 2 . . . A 18 GLU HG2 . 19702 1 134 . 1 1 18 18 GLU HG3 H 1 2.394 . . 2 . . . A 18 GLU HG3 . 19702 1 135 . 1 1 19 19 PHE H H 1 8.245 . . 1 . . . A 19 PHE H . 19702 1 136 . 1 1 19 19 PHE HA H 1 4.227 . . 1 . . . A 19 PHE HA . 19702 1 137 . 1 1 19 19 PHE HB2 H 1 2.974 . . 2 . . . A 19 PHE HB2 . 19702 1 138 . 1 1 19 19 PHE HB3 H 1 3.238 . . 2 . . . A 19 PHE HB3 . 19702 1 139 . 1 1 19 19 PHE HD1 H 1 7.152 . . 3 . . . A 19 PHE HD1 . 19702 1 140 . 1 1 19 19 PHE HD2 H 1 7.152 . . 3 . . . A 19 PHE HD2 . 19702 1 141 . 1 1 19 19 PHE HE1 H 1 7.254 . . 3 . . . A 19 PHE HE1 . 19702 1 142 . 1 1 19 19 PHE HE2 H 1 7.254 . . 3 . . . A 19 PHE HE2 . 19702 1 143 . 1 1 19 19 PHE HZ H 1 7.095 . . 1 . . . A 19 PHE HZ . 19702 1 144 . 1 1 20 20 LEU H H 1 8.611 . . 1 . . . A 20 LEU H . 19702 1 145 . 1 1 20 20 LEU HA H 1 4.037 . . 1 . . . A 20 LEU HA . 19702 1 146 . 1 1 20 20 LEU HB2 H 1 1.970 . . 2 . . . A 20 LEU HB2 . 19702 1 147 . 1 1 20 20 LEU HB3 H 1 1.970 . . 2 . . . A 20 LEU HB3 . 19702 1 148 . 1 1 20 20 LEU HG H 1 1.628 . . 1 . . . A 20 LEU HG . 19702 1 149 . 1 1 20 20 LEU HD11 H 1 0.866 . . 2 . . . A 20 LEU HD11 . 19702 1 150 . 1 1 20 20 LEU HD12 H 1 0.866 . . 2 . . . A 20 LEU HD12 . 19702 1 151 . 1 1 20 20 LEU HD13 H 1 0.866 . . 2 . . . A 20 LEU HD13 . 19702 1 152 . 1 1 20 20 LEU HD21 H 1 0.928 . . 2 . . . A 20 LEU HD21 . 19702 1 153 . 1 1 20 20 LEU HD22 H 1 0.928 . . 2 . . . A 20 LEU HD22 . 19702 1 154 . 1 1 20 20 LEU HD23 H 1 0.928 . . 2 . . . A 20 LEU HD23 . 19702 1 155 . 1 1 21 21 LEU H H 1 8.567 . . 1 . . . A 21 LEU H . 19702 1 156 . 1 1 21 21 LEU HA H 1 4.114 . . 1 . . . A 21 LEU HA . 19702 1 157 . 1 1 21 21 LEU HB2 H 1 1.837 . . 2 . . . A 21 LEU HB2 . 19702 1 158 . 1 1 21 21 LEU HB3 H 1 1.837 . . 2 . . . A 21 LEU HB3 . 19702 1 159 . 1 1 21 21 LEU HG H 1 1.527 . . 1 . . . A 21 LEU HG . 19702 1 160 . 1 1 21 21 LEU HD11 H 1 0.931 . . 2 . . . A 21 LEU HD11 . 19702 1 161 . 1 1 21 21 LEU HD12 H 1 0.931 . . 2 . . . A 21 LEU HD12 . 19702 1 162 . 1 1 21 21 LEU HD13 H 1 0.931 . . 2 . . . A 21 LEU HD13 . 19702 1 163 . 1 1 21 21 LEU HD21 H 1 0.861 . . 2 . . . A 21 LEU HD21 . 19702 1 164 . 1 1 21 21 LEU HD22 H 1 0.861 . . 2 . . . A 21 LEU HD22 . 19702 1 165 . 1 1 21 21 LEU HD23 H 1 0.861 . . 2 . . . A 21 LEU HD23 . 19702 1 166 . 1 1 22 22 ASP H H 1 8.181 . . 1 . . . A 22 ASP H . 19702 1 167 . 1 1 22 22 ASP HA H 1 4.442 . . 1 . . . A 22 ASP HA . 19702 1 168 . 1 1 22 22 ASP HB2 H 1 2.682 . . 2 . . . A 22 ASP HB2 . 19702 1 169 . 1 1 22 22 ASP HB3 H 1 2.933 . . 2 . . . A 22 ASP HB3 . 19702 1 170 . 1 1 23 23 PHE H H 1 8.327 . . 1 . . . A 23 PHE H . 19702 1 171 . 1 1 23 23 PHE HA H 1 4.332 . . 1 . . . A 23 PHE HA . 19702 1 172 . 1 1 23 23 PHE HB2 H 1 3.108 . . 2 . . . A 23 PHE HB2 . 19702 1 173 . 1 1 23 23 PHE HB3 H 1 2.845 . . 2 . . . A 23 PHE HB3 . 19702 1 174 . 1 1 23 23 PHE HD1 H 1 7.166 . . 3 . . . A 23 PHE HD1 . 19702 1 175 . 1 1 23 23 PHE HD2 H 1 7.166 . . 3 . . . A 23 PHE HD2 . 19702 1 176 . 1 1 23 23 PHE HE1 H 1 7.255 . . 3 . . . A 23 PHE HE1 . 19702 1 177 . 1 1 23 23 PHE HE2 H 1 7.255 . . 3 . . . A 23 PHE HE2 . 19702 1 178 . 1 1 24 24 CYS H H 1 8.409 . . 1 . . . A 24 CYS H . 19702 1 179 . 1 1 24 24 CYS HA H 1 4.295 . . 1 . . . A 24 CYS HA . 19702 1 180 . 1 1 24 24 CYS HB2 H 1 2.974 . . 2 . . . A 24 CYS HB2 . 19702 1 181 . 1 1 24 24 CYS HB3 H 1 3.064 . . 2 . . . A 24 CYS HB3 . 19702 1 182 . 1 1 25 25 THR H H 1 7.868 . . 1 . . . A 25 THR H . 19702 1 183 . 1 1 25 25 THR HA H 1 4.295 . . 1 . . . A 25 THR HA . 19702 1 184 . 1 1 25 25 THR HB H 1 4.339 . . 1 . . . A 25 THR HB . 19702 1 185 . 1 1 25 25 THR HG21 H 1 1.278 . . 1 . . . A 25 THR HG21 . 19702 1 186 . 1 1 25 25 THR HG22 H 1 1.278 . . 1 . . . A 25 THR HG22 . 19702 1 187 . 1 1 25 25 THR HG23 H 1 1.278 . . 1 . . . A 25 THR HG23 . 19702 1 188 . 1 1 26 26 GLY H H 1 7.948 . . 1 . . . A 26 GLY H . 19702 1 189 . 1 1 26 26 GLY HA2 H 1 3.952 . . 2 . . . A 26 GLY HA2 . 19702 1 190 . 1 1 26 26 GLY HA3 H 1 3.952 . . 2 . . . A 26 GLY HA3 . 19702 1 191 . 1 1 27 27 GLU H H 1 8.036 . . 1 . . . A 27 GLU H . 19702 1 192 . 1 1 27 27 GLU HA H 1 4.244 . . 1 . . . A 27 GLU HA . 19702 1 193 . 1 1 27 27 GLU HB2 H 1 2.085 . . 2 . . . A 27 GLU HB2 . 19702 1 194 . 1 1 27 27 GLU HB3 H 1 1.967 . . 2 . . . A 27 GLU HB3 . 19702 1 195 . 1 1 27 27 GLU HG2 H 1 2.370 . . 2 . . . A 27 GLU HG2 . 19702 1 196 . 1 1 27 27 GLU HG3 H 1 2.371 . . 2 . . . A 27 GLU HG3 . 19702 1 197 . 1 1 28 28 ASP H H 1 8.201 . . 1 . . . A 28 ASP H . 19702 1 198 . 1 1 28 28 ASP HA H 1 4.691 . . 1 . . . A 28 ASP HA . 19702 1 199 . 1 1 28 28 ASP HB2 H 1 2.895 . . 2 . . . A 28 ASP HB2 . 19702 1 200 . 1 1 28 28 ASP HB3 H 1 2.829 . . 2 . . . A 28 ASP HB3 . 19702 1 201 . 1 1 29 29 SER H H 1 7.989 . . 1 . . . A 29 SER H . 19702 1 202 . 1 1 29 29 SER HA H 1 4.477 . . 1 . . . A 29 SER HA . 19702 1 203 . 1 1 29 29 SER HB2 H 1 3.966 . . 2 . . . A 29 SER HB2 . 19702 1 204 . 1 1 29 29 SER HB3 H 1 3.882 . . 2 . . . A 29 SER HB3 . 19702 1 205 . 1 1 30 30 VAL H H 1 7.950 . . 1 . . . A 30 VAL H . 19702 1 206 . 1 1 30 30 VAL HA H 1 4.105 . . 1 . . . A 30 VAL HA . 19702 1 207 . 1 1 30 30 VAL HB H 1 2.170 . . 1 . . . A 30 VAL HB . 19702 1 208 . 1 1 30 30 VAL HG11 H 1 0.973 . . 2 . . . A 30 VAL HG11 . 19702 1 209 . 1 1 30 30 VAL HG12 H 1 0.973 . . 2 . . . A 30 VAL HG12 . 19702 1 210 . 1 1 30 30 VAL HG13 H 1 0.973 . . 2 . . . A 30 VAL HG13 . 19702 1 211 . 1 1 30 30 VAL HG21 H 1 0.973 . . 2 . . . A 30 VAL HG21 . 19702 1 212 . 1 1 30 30 VAL HG22 H 1 0.973 . . 2 . . . A 30 VAL HG22 . 19702 1 213 . 1 1 30 30 VAL HG23 H 1 0.973 . . 2 . . . A 30 VAL HG23 . 19702 1 214 . 1 1 31 31 ASP H H 1 8.182 . . 1 . . . A 31 ASP H . 19702 1 215 . 1 1 31 31 ASP HA H 1 4.655 . . 1 . . . A 31 ASP HA . 19702 1 216 . 1 1 31 31 ASP HB2 H 1 2.847 . . 2 . . . A 31 ASP HB2 . 19702 1 217 . 1 1 31 31 ASP HB3 H 1 2.847 . . 2 . . . A 31 ASP HB3 . 19702 1 218 . 1 1 32 32 GLY H H 1 8.124 . . 1 . . . A 32 GLY H . 19702 1 219 . 1 1 32 32 GLY HA2 H 1 3.950 . . 2 . . . A 32 GLY HA2 . 19702 1 220 . 1 1 32 32 GLY HA3 H 1 3.950 . . 2 . . . A 32 GLY HA3 . 19702 1 221 . 1 1 33 33 LYS H H 1 7.891 . . 1 . . . A 33 LYS H . 19702 1 222 . 1 1 33 33 LYS HA H 1 4.347 . . 1 . . . A 33 LYS HA . 19702 1 223 . 1 1 33 33 LYS HB2 H 1 1.834 . . 2 . . . A 33 LYS HB2 . 19702 1 224 . 1 1 33 33 LYS HB3 H 1 1.834 . . 2 . . . A 33 LYS HB3 . 19702 1 225 . 1 1 33 33 LYS HG2 H 1 1.462 . . 2 . . . A 33 LYS HG2 . 19702 1 226 . 1 1 33 33 LYS HG3 H 1 1.462 . . 2 . . . A 33 LYS HG3 . 19702 1 227 . 1 1 33 33 LYS HD2 H 1 1.702 . . 2 . . . A 33 LYS HD2 . 19702 1 228 . 1 1 33 33 LYS HD3 H 1 1.702 . . 2 . . . A 33 LYS HD3 . 19702 1 229 . 1 1 33 33 LYS HE2 H 1 3.006 . . 2 . . . A 33 LYS HE2 . 19702 1 230 . 1 1 33 33 LYS HE3 H 1 3.006 . . 2 . . . A 33 LYS HE3 . 19702 1 231 . 1 1 34 34 LYS H H 1 8.049 . . 1 . . . A 34 LYS H . 19702 1 232 . 1 1 34 34 LYS HA H 1 4.348 . . 1 . . . A 34 LYS HA . 19702 1 233 . 1 1 34 34 LYS HB2 H 1 1.758 . . 2 . . . A 34 LYS HB2 . 19702 1 234 . 1 1 34 34 LYS HB3 H 1 1.910 . . 2 . . . A 34 LYS HB3 . 19702 1 235 . 1 1 34 34 LYS HG2 H 1 1.493 . . 2 . . . A 34 LYS HG2 . 19702 1 236 . 1 1 34 34 LYS HG3 H 1 1.493 . . 2 . . . A 34 LYS HG3 . 19702 1 237 . 1 1 34 34 LYS HD2 H 1 1.646 . . 2 . . . A 34 LYS HD2 . 19702 1 238 . 1 1 34 34 LYS HD3 H 1 1.646 . . 2 . . . A 34 LYS HD3 . 19702 1 239 . 1 1 34 34 LYS HE2 H 1 3.204 . . 2 . . . A 34 LYS HE2 . 19702 1 240 . 1 1 34 34 LYS HE3 H 1 3.204 . . 2 . . . A 34 LYS HE3 . 19702 1 241 . 1 1 35 35 ARG H H 1 8.155 . . 1 . . . A 35 ARG H . 19702 1 242 . 1 1 35 35 ARG HA H 1 4.365 . . 1 . . . A 35 ARG HA . 19702 1 243 . 1 1 35 35 ARG HB2 H 1 1.785 . . 2 . . . A 35 ARG HB2 . 19702 1 244 . 1 1 35 35 ARG HB3 H 1 1.901 . . 2 . . . A 35 ARG HB3 . 19702 1 245 . 1 1 35 35 ARG HG2 H 1 1.679 . . 2 . . . A 35 ARG HG2 . 19702 1 246 . 1 1 35 35 ARG HG3 H 1 1.679 . . 2 . . . A 35 ARG HG3 . 19702 1 247 . 1 1 35 35 ARG HD2 H 1 3.207 . . 2 . . . A 35 ARG HD2 . 19702 1 248 . 1 1 35 35 ARG HD3 H 1 3.207 . . 2 . . . A 35 ARG HD3 . 19702 1 249 . 1 1 36 36 GLN H H 1 7.918 . . 1 . . . A 36 GLN H . 19702 1 250 . 1 1 36 36 GLN HA H 1 4.264 . . 1 . . . A 36 GLN HA . 19702 1 251 . 1 1 36 36 GLN HB2 H 1 2.146 . . 2 . . . A 36 GLN HB2 . 19702 1 252 . 1 1 36 36 GLN HB3 H 1 1.991 . . 2 . . . A 36 GLN HB3 . 19702 1 253 . 1 1 36 36 GLN HG2 H 1 2.330 . . 2 . . . A 36 GLN HG2 . 19702 1 254 . 1 1 36 36 GLN HG3 H 1 2.330 . . 2 . . . A 36 GLN HG3 . 19702 1 255 . 1 1 36 36 GLN HE21 H 1 6.648 . . 2 . . . A 36 GLN HE21 . 19702 1 256 . 1 1 36 36 GLN HE22 H 1 7.414 . . 2 . . . A 36 GLN HE22 . 19702 1 stop_ save_