data_25181 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25181 _Entry.Title ; Three-Dimensional Structure and Interaction Studies of Hepatitis C Virus p7 in 1,2-Dihexanoyl-sn-glycero-3-phosphocholine by Solution Nuclear Magnetic Resonance ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-08-29 _Entry.Accession_date 2014-08-29 _Entry.Last_release_date 2014-10-07 _Entry.Original_release_date 2014-10-07 _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 Gabriel Cook . A. . 25181 2 Lindsay Dawson . A. . 25181 3 Ye Tian . . . 25181 4 Stanley Opella . J. . 25181 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' . 25181 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'membrane protein' . 25181 viroporin . 25181 'two transmembrane' . 25181 'ion channel' . 25181 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25181 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 61 25181 '1H chemical shifts' 58 25181 '15N chemical shifts' 58 25181 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 . . 2014-10-07 2014-08-29 original author . 25181 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MTS 'BMRB Entry Tracking System' 25181 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25181 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23841474 _Citation.Full_citation . _Citation.Title 'Three-dimensional structure and interaction studies of hepatitis C virus p7 in 1,2-dihexanoyl-sn-glycero-3-phosphocholine by solution nuclear magnetic resonance.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 52 _Citation.Journal_issue 31 _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 5295 _Citation.Page_last 5303 _Citation.Year 2013 _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 Gabriel Cook . A. . 25181 1 2 Lindsay Dawson . A. . 25181 1 3 Ye Tian . . . 25181 1 4 Stanley Opella . J. . 25181 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25181 _Assembly.ID 1 _Assembly.Name 'Hepatitis C Virus p7' _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 entity 1 $entity A . yes native no no . . . 25181 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25181 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; ALENLVVLNAASVAGAHGIL SFLVFFSAAWYIKGRLAPGA AYAFYGVWPLLLLLLALPPR AYA ; _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 63 _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 6693.997 _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 BMRB 18863 . p7 . . . . . 100.00 86 98.41 98.41 4.23e-32 . . . . 25181 1 2 no BMRB 25178 . entity . . . . . 100.00 63 100.00 100.00 1.72e-32 . . . . 25181 1 3 no PDB 2MTS . "Three-dimensional Structure And Interaction Studies Of Hepatitis C Virus P7 In 1,2-dihexanoyl-sn-glycero-3-phosphocholine By So" . . . . . 100.00 63 100.00 100.00 1.72e-32 . . . . 25181 1 4 no PDB 3ZD0 . "The Solution Structure Of Monomeric Hepatitis C Virus P7 Yields Potent Inhibitors Of Virion Release" . . . . . 100.00 86 98.41 98.41 4.23e-32 . . . . 25181 1 5 no DBJ BAA01583 . "polyprotein precursor [Hepatitis C virus]" . . . . . 100.00 3010 98.41 98.41 1.77e-29 . . . . 25181 1 6 no DBJ BAA02756 . "polyprotein precursor [Hepatitis C virus]" . . . . . 100.00 3010 98.41 98.41 1.97e-29 . . . . 25181 1 7 no EMBL CAA43792 . "JK5, partial [Hepatitis C virus]" . . . . . 57.14 782 97.22 97.22 1.87e-11 . . . . 25181 1 8 no GB AAC15722 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 98.41 98.41 1.75e-29 . . . . 25181 1 9 no GB AAC15723 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 98.41 98.41 2.09e-29 . . . . 25181 1 10 no GB AAC15724 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 98.41 98.41 1.67e-29 . . . . 25181 1 11 no GB AAC15725 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 100.00 3010 98.41 98.41 1.81e-29 . . . . 25181 1 12 no GB AAC15726 . "polyprotein, partial [Hepatitis C virus]" . . . . . 100.00 2864 98.41 98.41 1.75e-29 . . . . 25181 1 13 no SP O92972 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3010 98.41 98.41 2.01e-29 . . . . 25181 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 ALA . 25181 1 2 2 LEU . 25181 1 3 3 GLU . 25181 1 4 4 ASN . 25181 1 5 5 LEU . 25181 1 6 6 VAL . 25181 1 7 7 VAL . 25181 1 8 8 LEU . 25181 1 9 9 ASN . 25181 1 10 10 ALA . 25181 1 11 11 ALA . 25181 1 12 12 SER . 25181 1 13 13 VAL . 25181 1 14 14 ALA . 25181 1 15 15 GLY . 25181 1 16 16 ALA . 25181 1 17 17 HIS . 25181 1 18 18 GLY . 25181 1 19 19 ILE . 25181 1 20 20 LEU . 25181 1 21 21 SER . 25181 1 22 22 PHE . 25181 1 23 23 LEU . 25181 1 24 24 VAL . 25181 1 25 25 PHE . 25181 1 26 26 PHE . 25181 1 27 27 SER . 25181 1 28 28 ALA . 25181 1 29 29 ALA . 25181 1 30 30 TRP . 25181 1 31 31 TYR . 25181 1 32 32 ILE . 25181 1 33 33 LYS . 25181 1 34 34 GLY . 25181 1 35 35 ARG . 25181 1 36 36 LEU . 25181 1 37 37 ALA . 25181 1 38 38 PRO . 25181 1 39 39 GLY . 25181 1 40 40 ALA . 25181 1 41 41 ALA . 25181 1 42 42 TYR . 25181 1 43 43 ALA . 25181 1 44 44 PHE . 25181 1 45 45 TYR . 25181 1 46 46 GLY . 25181 1 47 47 VAL . 25181 1 48 48 TRP . 25181 1 49 49 PRO . 25181 1 50 50 LEU . 25181 1 51 51 LEU . 25181 1 52 52 LEU . 25181 1 53 53 LEU . 25181 1 54 54 LEU . 25181 1 55 55 LEU . 25181 1 56 56 ALA . 25181 1 57 57 LEU . 25181 1 58 58 PRO . 25181 1 59 59 PRO . 25181 1 60 60 ARG . 25181 1 61 61 ALA . 25181 1 62 62 TYR . 25181 1 63 63 ALA . 25181 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 25181 1 . LEU 2 2 25181 1 . GLU 3 3 25181 1 . ASN 4 4 25181 1 . LEU 5 5 25181 1 . VAL 6 6 25181 1 . VAL 7 7 25181 1 . LEU 8 8 25181 1 . ASN 9 9 25181 1 . ALA 10 10 25181 1 . ALA 11 11 25181 1 . SER 12 12 25181 1 . VAL 13 13 25181 1 . ALA 14 14 25181 1 . GLY 15 15 25181 1 . ALA 16 16 25181 1 . HIS 17 17 25181 1 . GLY 18 18 25181 1 . ILE 19 19 25181 1 . LEU 20 20 25181 1 . SER 21 21 25181 1 . PHE 22 22 25181 1 . LEU 23 23 25181 1 . VAL 24 24 25181 1 . PHE 25 25 25181 1 . PHE 26 26 25181 1 . SER 27 27 25181 1 . ALA 28 28 25181 1 . ALA 29 29 25181 1 . TRP 30 30 25181 1 . TYR 31 31 25181 1 . ILE 32 32 25181 1 . LYS 33 33 25181 1 . GLY 34 34 25181 1 . ARG 35 35 25181 1 . LEU 36 36 25181 1 . ALA 37 37 25181 1 . PRO 38 38 25181 1 . GLY 39 39 25181 1 . ALA 40 40 25181 1 . ALA 41 41 25181 1 . TYR 42 42 25181 1 . ALA 43 43 25181 1 . PHE 44 44 25181 1 . TYR 45 45 25181 1 . GLY 46 46 25181 1 . VAL 47 47 25181 1 . TRP 48 48 25181 1 . PRO 49 49 25181 1 . LEU 50 50 25181 1 . LEU 51 51 25181 1 . LEU 52 52 25181 1 . LEU 53 53 25181 1 . LEU 54 54 25181 1 . LEU 55 55 25181 1 . ALA 56 56 25181 1 . LEU 57 57 25181 1 . PRO 58 58 25181 1 . PRO 59 59 25181 1 . ARG 60 60 25181 1 . ALA 61 61 25181 1 . TYR 62 62 25181 1 . ALA 63 63 25181 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 25181 _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 $entity . 420174 virus . 'Flaviviridae Hepacivirus' 'Hepatitis C virus' . . Viruses . Hepacivirus 'Hepatitis C virus' 1b 'J4 isolate' . . . . . . . . . . . . . . 'Hepatitis C virus (HCV)' . 'Genotype 1b J4 Isolate' . . 25181 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 25181 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pHLV . . . . . . 25181 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25181 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 p7 '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 0.5 . . mM . . . . 25181 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25181 1 3 DHPC 'natural abundance' . . . . . . 125 . . mM . . . . 25181 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25181 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25181 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 p7 '[U-100% 15N]' . . 1 $entity . . 0.5 . . mM . . . . 25181 2 2 DHPC 'natural abundance' . . . . . . 125 . . mM . . . . 25181 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25181 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25181 2 5 'polyacrylamide gel' 'natural abundance' . . . . . . 6 . . % . . . . 25181 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25181 _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 temperature 323 . K 25181 1 pH 4.0 . pH 25181 1 pressure 1 . atm 25181 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25181 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25181 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25181 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25181 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25181 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25181 2 stop_ save_ save_CS-Rosetta _Software.Sf_category software _Software.Sf_framecode CS-Rosetta _Software.Entry_ID 25181 _Software.ID 3 _Software.Name CS-Rosetta _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 25181 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25181 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25181 _Software.ID 4 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25181 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25181 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25181 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25181 _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 . . . 25181 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 25181 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25181 1 2 '3D 1H-15N HSQC NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25181 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25181 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25181 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 25181 _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 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 25181 1 N 15 water nitrogen . . . . ppm 125 internal indirect 1.0 . . . . . . . . . 25181 1 C 13 water 'methyl carbon' . . . . ppm 150 internal indirect 1.0 . . . . . . . . . 25181 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 25181 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25181 1 4 '3D HNCA' . . . 25181 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA CA C 13 51.530 . . . . . . A 1 ALA CA . 25181 1 2 . 1 1 2 2 LEU H H 1 8.866 . . . . . . A 2 LEU H . 25181 1 3 . 1 1 2 2 LEU CA C 13 55.740 . . . . . . A 2 LEU CA . 25181 1 4 . 1 1 2 2 LEU N N 15 121.238 . . . . . . A 2 LEU N . 25181 1 5 . 1 1 3 3 GLU H H 1 8.812 . . . . . . A 3 GLU H . 25181 1 6 . 1 1 3 3 GLU CA C 13 56.800 . . . . . . A 3 GLU CA . 25181 1 7 . 1 1 3 3 GLU N N 15 119.669 . . . . . . A 3 GLU N . 25181 1 8 . 1 1 4 4 ASN H H 1 8.318 . . . . . . A 4 ASN H . 25181 1 9 . 1 1 4 4 ASN CA C 13 53.610 . . . . . . A 4 ASN CA . 25181 1 10 . 1 1 4 4 ASN N N 15 117.251 . . . . . . A 4 ASN N . 25181 1 11 . 1 1 5 5 LEU H H 1 8.104 . . . . . . A 5 LEU H . 25181 1 12 . 1 1 5 5 LEU CA C 13 55.880 . . . . . . A 5 LEU CA . 25181 1 13 . 1 1 5 5 LEU N N 15 120.686 . . . . . . A 5 LEU N . 25181 1 14 . 1 1 6 6 VAL H H 1 7.955 . . . . . . A 6 VAL H . 25181 1 15 . 1 1 6 6 VAL CA C 13 63.560 . . . . . . A 6 VAL CA . 25181 1 16 . 1 1 6 6 VAL N N 15 118.674 . . . . . . A 6 VAL N . 25181 1 17 . 1 1 7 7 VAL H H 1 7.929 . . . . . . A 7 VAL H . 25181 1 18 . 1 1 7 7 VAL CA C 13 63.330 . . . . . . A 7 VAL CA . 25181 1 19 . 1 1 7 7 VAL N N 15 120.217 . . . . . . A 7 VAL N . 25181 1 20 . 1 1 8 8 LEU H H 1 8.060 . . . . . . A 8 LEU H . 25181 1 21 . 1 1 8 8 LEU CA C 13 55.510 . . . . . . A 8 LEU CA . 25181 1 22 . 1 1 8 8 LEU N N 15 121.924 . . . . . . A 8 LEU N . 25181 1 23 . 1 1 9 9 ASN H H 1 8.256 . . . . . . A 9 ASN H . 25181 1 24 . 1 1 9 9 ASN CA C 13 53.560 . . . . . . A 9 ASN CA . 25181 1 25 . 1 1 9 9 ASN N N 15 118.024 . . . . . . A 9 ASN N . 25181 1 26 . 1 1 10 10 ALA H H 1 8.372 . . . . . . A 10 ALA H . 25181 1 27 . 1 1 10 10 ALA CA C 13 53.330 . . . . . . A 10 ALA CA . 25181 1 28 . 1 1 10 10 ALA N N 15 123.164 . . . . . . A 10 ALA N . 25181 1 29 . 1 1 11 11 ALA H H 1 8.272 . . . . . . A 11 ALA H . 25181 1 30 . 1 1 11 11 ALA CA C 13 53.420 . . . . . . A 11 ALA CA . 25181 1 31 . 1 1 11 11 ALA N N 15 119.814 . . . . . . A 11 ALA N . 25181 1 32 . 1 1 12 12 SER H H 1 8.090 . . . . . . A 12 SER H . 25181 1 33 . 1 1 12 12 SER CA C 13 60.400 . . . . . . A 12 SER CA . 25181 1 34 . 1 1 12 12 SER N N 15 113.158 . . . . . . A 12 SER N . 25181 1 35 . 1 1 13 13 VAL H H 1 7.946 . . . . . . A 13 VAL H . 25181 1 36 . 1 1 13 13 VAL CA C 13 63.380 . . . . . . A 13 VAL CA . 25181 1 37 . 1 1 13 13 VAL N N 15 119.626 . . . . . . A 13 VAL N . 25181 1 38 . 1 1 14 14 ALA H H 1 8.189 . . . . . . A 14 ALA H . 25181 1 39 . 1 1 14 14 ALA CA C 13 53.150 . . . . . . A 14 ALA CA . 25181 1 40 . 1 1 14 14 ALA N N 15 123.520 . . . . . . A 14 ALA N . 25181 1 41 . 1 1 15 15 GLY H H 1 8.290 . . . . . . A 15 GLY H . 25181 1 42 . 1 1 15 15 GLY CA C 13 45.230 . . . . . . A 15 GLY CA . 25181 1 43 . 1 1 15 15 GLY N N 15 106.080 . . . . . . A 15 GLY N . 25181 1 44 . 1 1 16 16 ALA H H 1 8.343 . . . . . . A 16 ALA H . 25181 1 45 . 1 1 16 16 ALA CA C 13 53.280 . . . . . . A 16 ALA CA . 25181 1 46 . 1 1 16 16 ALA N N 15 123.019 . . . . . . A 16 ALA N . 25181 1 47 . 1 1 17 17 HIS H H 1 8.626 . . . . . . A 17 HIS H . 25181 1 48 . 1 1 17 17 HIS CA C 13 57.080 . . . . . . A 17 HIS CA . 25181 1 49 . 1 1 17 17 HIS N N 15 115.511 . . . . . . A 17 HIS N . 25181 1 50 . 1 1 18 18 GLY H H 1 8.542 . . . . . . A 18 GLY H . 25181 1 51 . 1 1 18 18 GLY CA C 13 46.480 . . . . . . A 18 GLY CA . 25181 1 52 . 1 1 18 18 GLY N N 15 109.241 . . . . . . A 18 GLY N . 25181 1 53 . 1 1 19 19 ILE H H 1 8.379 . . . . . . A 19 ILE H . 25181 1 54 . 1 1 19 19 ILE CA C 13 63.560 . . . . . . A 19 ILE CA . 25181 1 55 . 1 1 19 19 ILE N N 15 120.602 . . . . . . A 19 ILE N . 25181 1 56 . 1 1 20 20 LEU H H 1 8.447 . . . . . . A 20 LEU H . 25181 1 57 . 1 1 20 20 LEU CA C 13 58.100 . . . . . . A 20 LEU CA . 25181 1 58 . 1 1 20 20 LEU N N 15 120.271 . . . . . . A 20 LEU N . 25181 1 59 . 1 1 21 21 SER H H 1 8.288 . . . . . . A 21 SER H . 25181 1 60 . 1 1 21 21 SER CA C 13 62.360 . . . . . . A 21 SER CA . 25181 1 61 . 1 1 21 21 SER N N 15 114.238 . . . . . . A 21 SER N . 25181 1 62 . 1 1 22 22 PHE H H 1 8.199 . . . . . . A 22 PHE H . 25181 1 63 . 1 1 22 22 PHE CA C 13 61.670 . . . . . . A 22 PHE CA . 25181 1 64 . 1 1 22 22 PHE N N 15 120.907 . . . . . . A 22 PHE N . 25181 1 65 . 1 1 23 23 LEU H H 1 8.613 . . . . . . A 23 LEU H . 25181 1 66 . 1 1 23 23 LEU CA C 13 57.960 . . . . . . A 23 LEU CA . 25181 1 67 . 1 1 23 23 LEU N N 15 118.536 . . . . . . A 23 LEU N . 25181 1 68 . 1 1 24 24 VAL H H 1 8.651 . . . . . . A 24 VAL H . 25181 1 69 . 1 1 24 24 VAL CA C 13 66.990 . . . . . . A 24 VAL CA . 25181 1 70 . 1 1 24 24 VAL N N 15 120.897 . . . . . . A 24 VAL N . 25181 1 71 . 1 1 25 25 PHE H H 1 8.372 . . . . . . A 25 PHE H . 25181 1 72 . 1 1 25 25 PHE CA C 13 61.620 . . . . . . A 25 PHE CA . 25181 1 73 . 1 1 25 25 PHE N N 15 119.495 . . . . . . A 25 PHE N . 25181 1 74 . 1 1 26 26 PHE H H 1 8.990 . . . . . . A 26 PHE H . 25181 1 75 . 1 1 26 26 PHE CA C 13 61.480 . . . . . . A 26 PHE CA . 25181 1 76 . 1 1 26 26 PHE N N 15 117.500 . . . . . . A 26 PHE N . 25181 1 77 . 1 1 27 27 SER H H 1 8.332 . . . . . . A 27 SER H . 25181 1 78 . 1 1 27 27 SER CA C 13 62.680 . . . . . . A 27 SER CA . 25181 1 79 . 1 1 27 27 SER N N 15 114.828 . . . . . . A 27 SER N . 25181 1 80 . 1 1 28 28 ALA H H 1 8.370 . . . . . . A 28 ALA H . 25181 1 81 . 1 1 28 28 ALA CA C 13 54.860 . . . . . . A 28 ALA CA . 25181 1 82 . 1 1 28 28 ALA N N 15 123.714 . . . . . . A 28 ALA N . 25181 1 83 . 1 1 29 29 ALA H H 1 8.309 . . . . . . A 29 ALA H . 25181 1 84 . 1 1 29 29 ALA CA C 13 54.530 . . . . . . A 29 ALA CA . 25181 1 85 . 1 1 29 29 ALA N N 15 119.273 . . . . . . A 29 ALA N . 25181 1 86 . 1 1 30 30 TRP H H 1 8.493 . . . . . . A 30 TRP H . 25181 1 87 . 1 1 30 30 TRP CA C 13 60.280 . . . . . . A 30 TRP CA . 25181 1 88 . 1 1 30 30 TRP N N 15 118.586 . . . . . . A 30 TRP N . 25181 1 89 . 1 1 31 31 TYR H H 1 8.448 . . . . . . A 31 TYR H . 25181 1 90 . 1 1 31 31 TYR CA C 13 61.110 . . . . . . A 31 TYR CA . 25181 1 91 . 1 1 31 31 TYR N N 15 119.618 . . . . . . A 31 TYR N . 25181 1 92 . 1 1 32 32 ILE H H 1 8.398 . . . . . . A 32 ILE H . 25181 1 93 . 1 1 32 32 ILE CA C 13 64.120 . . . . . . A 32 ILE CA . 25181 1 94 . 1 1 32 32 ILE N N 15 117.717 . . . . . . A 32 ILE N . 25181 1 95 . 1 1 33 33 LYS H H 1 8.170 . . . . . . A 33 LYS H . 25181 1 96 . 1 1 33 33 LYS CA C 13 58.290 . . . . . . A 33 LYS CA . 25181 1 97 . 1 1 33 33 LYS N N 15 119.439 . . . . . . A 33 LYS N . 25181 1 98 . 1 1 34 34 GLY H H 1 7.886 . . . . . . A 34 GLY H . 25181 1 99 . 1 1 34 34 GLY CA C 13 45.460 . . . . . . A 34 GLY CA . 25181 1 100 . 1 1 34 34 GLY N N 15 105.462 . . . . . . A 34 GLY N . 25181 1 101 . 1 1 35 35 ARG H H 1 7.702 . . . . . . A 35 ARG H . 25181 1 102 . 1 1 35 35 ARG CA C 13 55.460 . . . . . . A 35 ARG CA . 25181 1 103 . 1 1 35 35 ARG N N 15 118.092 . . . . . . A 35 ARG N . 25181 1 104 . 1 1 36 36 LEU H H 1 7.676 . . . . . . A 36 LEU H . 25181 1 105 . 1 1 36 36 LEU CA C 13 54.400 . . . . . . A 36 LEU CA . 25181 1 106 . 1 1 36 36 LEU N N 15 119.012 . . . . . . A 36 LEU N . 25181 1 107 . 1 1 37 37 ALA H H 1 8.133 . . . . . . A 37 ALA H . 25181 1 108 . 1 1 37 37 ALA CA C 13 50.140 . . . . . . A 37 ALA CA . 25181 1 109 . 1 1 37 37 ALA N N 15 124.067 . . . . . . A 37 ALA N . 25181 1 110 . 1 1 39 39 GLY H H 1 8.582 . . . . . . A 39 GLY H . 25181 1 111 . 1 1 39 39 GLY CA C 13 45.230 . . . . . . A 39 GLY CA . 25181 1 112 . 1 1 39 39 GLY N N 15 108.143 . . . . . . A 39 GLY N . 25181 1 113 . 1 1 40 40 ALA H H 1 8.007 . . . . . . A 40 ALA H . 25181 1 114 . 1 1 40 40 ALA CA C 13 52.500 . . . . . . A 40 ALA CA . 25181 1 115 . 1 1 40 40 ALA N N 15 123.368 . . . . . . A 40 ALA N . 25181 1 116 . 1 1 41 41 ALA H H 1 8.330 . . . . . . A 41 ALA H . 25181 1 117 . 1 1 41 41 ALA CA C 13 53.190 . . . . . . A 41 ALA CA . 25181 1 118 . 1 1 41 41 ALA N N 15 121.434 . . . . . . A 41 ALA N . 25181 1 119 . 1 1 42 42 TYR H H 1 7.939 . . . . . . A 42 TYR H . 25181 1 120 . 1 1 42 42 TYR CA C 13 58.380 . . . . . . A 42 TYR CA . 25181 1 121 . 1 1 42 42 TYR N N 15 116.666 . . . . . . A 42 TYR N . 25181 1 122 . 1 1 43 43 ALA H H 1 8.029 . . . . . . A 43 ALA H . 25181 1 123 . 1 1 43 43 ALA CA C 13 53.150 . . . . . . A 43 ALA CA . 25181 1 124 . 1 1 43 43 ALA N N 15 122.521 . . . . . . A 43 ALA N . 25181 1 125 . 1 1 44 44 PHE H H 1 8.071 . . . . . . A 44 PHE H . 25181 1 126 . 1 1 44 44 PHE CA C 13 58.790 . . . . . . A 44 PHE CA . 25181 1 127 . 1 1 44 44 PHE N N 15 116.483 . . . . . . A 44 PHE N . 25181 1 128 . 1 1 45 45 TYR H H 1 7.986 . . . . . . A 45 TYR H . 25181 1 129 . 1 1 45 45 TYR CA C 13 59.070 . . . . . . A 45 TYR CA . 25181 1 130 . 1 1 45 45 TYR N N 15 117.436 . . . . . . A 45 TYR N . 25181 1 131 . 1 1 46 46 GLY H H 1 8.072 . . . . . . A 46 GLY H . 25181 1 132 . 1 1 46 46 GLY CA C 13 45.460 . . . . . . A 46 GLY CA . 25181 1 133 . 1 1 46 46 GLY N N 15 105.143 . . . . . . A 46 GLY N . 25181 1 134 . 1 1 47 47 VAL H H 1 7.914 . . . . . . A 47 VAL H . 25181 1 135 . 1 1 47 47 VAL CA C 13 62.820 . . . . . . A 47 VAL CA . 25181 1 136 . 1 1 47 47 VAL N N 15 114.672 . . . . . . A 47 VAL N . 25181 1 137 . 1 1 48 48 TRP H H 1 8.047 . . . . . . A 48 TRP H . 25181 1 138 . 1 1 48 48 TRP CA C 13 61.900 . . . . . . A 48 TRP CA . 25181 1 139 . 1 1 48 48 TRP N N 15 120.754 . . . . . . A 48 TRP N . 25181 1 140 . 1 1 49 49 PRO CA C 13 65.830 . . . . . . A 49 PRO CA . 25181 1 141 . 1 1 50 50 LEU H H 1 7.205 . . . . . . A 50 LEU H . 25181 1 142 . 1 1 50 50 LEU CA C 13 57.680 . . . . . . A 50 LEU CA . 25181 1 143 . 1 1 50 50 LEU N N 15 113.896 . . . . . . A 50 LEU N . 25181 1 144 . 1 1 51 51 LEU H H 1 8.005 . . . . . . A 51 LEU H . 25181 1 145 . 1 1 51 51 LEU CA C 13 57.620 . . . . . . A 51 LEU CA . 25181 1 146 . 1 1 51 51 LEU N N 15 117.594 . . . . . . A 51 LEU N . 25181 1 147 . 1 1 52 52 LEU H H 1 7.992 . . . . . . A 52 LEU H . 25181 1 148 . 1 1 52 52 LEU CA C 13 57.580 . . . . . . A 52 LEU CA . 25181 1 149 . 1 1 52 52 LEU N N 15 116.078 . . . . . . A 52 LEU N . 25181 1 150 . 1 1 53 53 LEU H H 1 7.719 . . . . . . A 53 LEU H . 25181 1 151 . 1 1 53 53 LEU CA C 13 56.750 . . . . . . A 53 LEU CA . 25181 1 152 . 1 1 53 53 LEU N N 15 117.006 . . . . . . A 53 LEU N . 25181 1 153 . 1 1 54 54 LEU H H 1 7.957 . . . . . . A 54 LEU H . 25181 1 154 . 1 1 54 54 LEU CA C 13 57.500 . . . . . . A 54 LEU CA . 25181 1 155 . 1 1 54 54 LEU N N 15 116.037 . . . . . . A 54 LEU N . 25181 1 156 . 1 1 55 55 LEU H H 1 7.882 . . . . . . A 55 LEU H . 25181 1 157 . 1 1 55 55 LEU CA C 13 56.020 . . . . . . A 55 LEU CA . 25181 1 158 . 1 1 55 55 LEU N N 15 115.858 . . . . . . A 55 LEU N . 25181 1 159 . 1 1 56 56 ALA H H 1 7.828 . . . . . . A 56 ALA H . 25181 1 160 . 1 1 56 56 ALA CA C 13 51.990 . . . . . . A 56 ALA CA . 25181 1 161 . 1 1 56 56 ALA N N 15 119.026 . . . . . . A 56 ALA N . 25181 1 162 . 1 1 57 57 LEU H H 1 7.548 . . . . . . A 57 LEU H . 25181 1 163 . 1 1 57 57 LEU CA C 13 53.330 . . . . . . A 57 LEU CA . 25181 1 164 . 1 1 57 57 LEU N N 15 118.319 . . . . . . A 57 LEU N . 25181 1 165 . 1 1 59 59 PRO CA C 13 63.610 . . . . . . A 59 PRO CA . 25181 1 166 . 1 1 60 60 ARG H H 1 8.170 . . . . . . A 60 ARG H . 25181 1 167 . 1 1 60 60 ARG CA C 13 56.110 . . . . . . A 60 ARG CA . 25181 1 168 . 1 1 60 60 ARG N N 15 117.573 . . . . . . A 60 ARG N . 25181 1 169 . 1 1 61 61 ALA H H 1 8.244 . . . . . . A 61 ALA H . 25181 1 170 . 1 1 61 61 ALA CA C 13 52.450 . . . . . . A 61 ALA CA . 25181 1 171 . 1 1 61 61 ALA N N 15 122.434 . . . . . . A 61 ALA N . 25181 1 172 . 1 1 62 62 TYR H H 1 7.796 . . . . . . A 62 TYR H . 25181 1 173 . 1 1 62 62 TYR CA C 13 56.760 . . . . . . A 62 TYR CA . 25181 1 174 . 1 1 62 62 TYR N N 15 116.252 . . . . . . A 62 TYR N . 25181 1 175 . 1 1 63 63 ALA H H 1 7.776 . . . . . . A 63 ALA H . 25181 1 176 . 1 1 63 63 ALA CA C 13 52.270 . . . . . . A 63 ALA CA . 25181 1 177 . 1 1 63 63 ALA N N 15 127.796 . . . . . . A 63 ALA N . 25181 1 stop_ save_