data_18358 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18358 _Entry.Title ; The solution structure of the dimeric Acanthaporin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-03-28 _Entry.Accession_date 2012-03-28 _Entry.Last_release_date 2012-05-01 _Entry.Original_release_date 2012-05-01 _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 Matthias Michalek . . . 18358 2 Frank Soennichsen . D. . 18358 3 Rainer Wechselberger . . . 18358 4 Andrew Dingley . J. . 18358 5 Hans Wienk . . . 18358 6 Maren Simanski . . . 18358 7 Rosa Herbst . . . 18358 8 Inken Lorenzen . . . 18358 9 Francine Marciano-Cabral . . . 18358 10 Christoph Gelhaus . . . 18358 11 Joachim Groetzinger . . . 18358 12 Matthias Leippe . . . 18358 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' . 18358 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'alpha helix' . 18358 Protein . 18358 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18358 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 43 18358 '1H chemical shifts' 220 18358 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 . . 2012-05-01 2012-03-28 original author . 18358 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18357 Acanthaporin 18358 PDB 2LRE 'BMRB Entry Tracking System' 18358 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18358 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'The solution structure of the dimeric Acanthaporin' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Matthias Michalek . . . 18358 1 2 Frank Soennichsen . D. . 18358 1 3 Rainer Wechselberger . . . 18358 1 4 Andrew Dingley . J. . 18358 1 5 Hans Wienk . . . 18358 1 6 Maren Simanski . . . 18358 1 7 Rosa Herbst . . . 18358 1 8 Inken Lorenzen . . . 18358 1 9 Francine Marciano-Cabral . . . 18358 1 10 Christoph Gelhaus . . . 18358 1 11 Joachim Groetzinger . . . 18358 1 12 Matthias Leippe . . . 18358 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18358 _Assembly.ID 1 _Assembly.Name 'dimeric Acanthaporin' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'acanthaporin_dimer, chain 1' 1 $acanthaporin_dimer A . yes native no no . . . 18358 1 2 'acanthaporin_dimer, chain 2' 1 $acanthaporin_dimer B . yes native no no . . . 18358 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 disulfide single . 1 acanthaporin_dimer 1 CYS 5 5 SG . 1 acanthaporin_dimer 1 CYS 42 42 SG 1 acanthaporin_dimer 5 CYS SG 1 acanthaporin_dimer 42 CYS SG 18358 1 2 disulfide single . 1 acanthaporin_dimer 1 CYS 13 13 SG . 1 acanthaporin_dimer 1 CYS 45 45 SG 1 acanthaporin_dimer 13 CYS SG 1 acanthaporin_dimer 45 CYS SG 18358 1 3 disulfide single . 1 acanthaporin_dimer 1 CYS 24 24 SG . 1 acanthaporin_dimer 1 CYS 31 31 SG 1 acanthaporin_dimer 24 CYS SG 1 acanthaporin_dimer 31 CYS SG 18358 1 4 disulfide single . 1 acanthaporin_dimer 1 CYS 47 47 SG . 1 acanthaporin_dimer 1 CYS 55 55 SG 1 acanthaporin_dimer 47 CYS SG 1 acanthaporin_dimer 55 CYS SG 18358 1 5 disulfide single . 1 acanthaporin_dimer 1 CYS 51 51 SG . 1 acanthaporin_dimer 1 CYS 61 61 SG 1 acanthaporin_dimer 51 CYS SG 1 acanthaporin_dimer 61 CYS SG 18358 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_acanthaporin_dimer _Entity.Sf_category entity _Entity.Sf_framecode acanthaporin_dimer _Entity.Entry_ID 18358 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name acanthaporin_dimer _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AMGKCSVLKKVACAAAIAGA VAACGGIDLPCVLAALKAAE GCASCFCEDHCHGVCKDLHL C ; _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 61 _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 6001.235 _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 16727 . culbertcidin . . . . . 100.00 61 100.00 100.00 1.49e-30 . . . . 18358 1 2 no BMRB 16819 . culbertcidin . . . . . 100.00 122 100.00 100.00 1.51e-29 . . . . 18358 1 3 no BMRB 18357 . acanthaporin . . . . . 100.00 61 100.00 100.00 1.49e-30 . . . . 18358 1 4 no PDB 2LRD . "The Solution Structure Of The Monomeric Acanthaporin" . . . . . 100.00 61 100.00 100.00 1.49e-30 . . . . 18358 1 5 no PDB 2LRE . "The Solution Structure Of The Dimeric Acanthaporin" . . . . . 100.00 61 100.00 100.00 1.49e-30 . . . . 18358 1 6 no GB AEC33273 . "acanthaporin precursor [Acanthamoeba culbertsoni]" . . . . . 98.36 160 98.33 98.33 3.09e-29 . . . . 18358 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 . ALA . 18358 1 2 . MET . 18358 1 3 . GLY . 18358 1 4 . LYS . 18358 1 5 . CYS . 18358 1 6 . SER . 18358 1 7 . VAL . 18358 1 8 . LEU . 18358 1 9 . LYS . 18358 1 10 . LYS . 18358 1 11 . VAL . 18358 1 12 . ALA . 18358 1 13 . CYS . 18358 1 14 . ALA . 18358 1 15 . ALA . 18358 1 16 . ALA . 18358 1 17 . ILE . 18358 1 18 . ALA . 18358 1 19 . GLY . 18358 1 20 . ALA . 18358 1 21 . VAL . 18358 1 22 . ALA . 18358 1 23 . ALA . 18358 1 24 . CYS . 18358 1 25 . GLY . 18358 1 26 . GLY . 18358 1 27 . ILE . 18358 1 28 . ASP . 18358 1 29 . LEU . 18358 1 30 . PRO . 18358 1 31 . CYS . 18358 1 32 . VAL . 18358 1 33 . LEU . 18358 1 34 . ALA . 18358 1 35 . ALA . 18358 1 36 . LEU . 18358 1 37 . LYS . 18358 1 38 . ALA . 18358 1 39 . ALA . 18358 1 40 . GLU . 18358 1 41 . GLY . 18358 1 42 . CYS . 18358 1 43 . ALA . 18358 1 44 . SER . 18358 1 45 . CYS . 18358 1 46 . PHE . 18358 1 47 . CYS . 18358 1 48 . GLU . 18358 1 49 . ASP . 18358 1 50 . HIS . 18358 1 51 . CYS . 18358 1 52 . HIS . 18358 1 53 . GLY . 18358 1 54 . VAL . 18358 1 55 . CYS . 18358 1 56 . LYS . 18358 1 57 . ASP . 18358 1 58 . LEU . 18358 1 59 . HIS . 18358 1 60 . LEU . 18358 1 61 . CYS . 18358 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 18358 1 . MET 2 2 18358 1 . GLY 3 3 18358 1 . LYS 4 4 18358 1 . CYS 5 5 18358 1 . SER 6 6 18358 1 . VAL 7 7 18358 1 . LEU 8 8 18358 1 . LYS 9 9 18358 1 . LYS 10 10 18358 1 . VAL 11 11 18358 1 . ALA 12 12 18358 1 . CYS 13 13 18358 1 . ALA 14 14 18358 1 . ALA 15 15 18358 1 . ALA 16 16 18358 1 . ILE 17 17 18358 1 . ALA 18 18 18358 1 . GLY 19 19 18358 1 . ALA 20 20 18358 1 . VAL 21 21 18358 1 . ALA 22 22 18358 1 . ALA 23 23 18358 1 . CYS 24 24 18358 1 . GLY 25 25 18358 1 . GLY 26 26 18358 1 . ILE 27 27 18358 1 . ASP 28 28 18358 1 . LEU 29 29 18358 1 . PRO 30 30 18358 1 . CYS 31 31 18358 1 . VAL 32 32 18358 1 . LEU 33 33 18358 1 . ALA 34 34 18358 1 . ALA 35 35 18358 1 . LEU 36 36 18358 1 . LYS 37 37 18358 1 . ALA 38 38 18358 1 . ALA 39 39 18358 1 . GLU 40 40 18358 1 . GLY 41 41 18358 1 . CYS 42 42 18358 1 . ALA 43 43 18358 1 . SER 44 44 18358 1 . CYS 45 45 18358 1 . PHE 46 46 18358 1 . CYS 47 47 18358 1 . GLU 48 48 18358 1 . ASP 49 49 18358 1 . HIS 50 50 18358 1 . CYS 51 51 18358 1 . HIS 52 52 18358 1 . GLY 53 53 18358 1 . VAL 54 54 18358 1 . CYS 55 55 18358 1 . LYS 56 56 18358 1 . ASP 57 57 18358 1 . LEU 58 58 18358 1 . HIS 59 59 18358 1 . LEU 60 60 18358 1 . CYS 61 61 18358 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 18358 _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 $acanthaporin_dimer . 43142 organism . 'Acanthamoeba culbertsoni' 'Acanthamoeba culbertsoni' . . Eukaryota . Acanthamoeba culbertsoni . . . . . . . . . . . . . . . . . . . . . 18358 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 18358 _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 $acanthaporin_dimer . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET32a . . . . . . 18358 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18358 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 acanthaporin_dimer '[U-100% 15N]' . . 1 $acanthaporin_dimer . . 0.7 . . mM . . . . 18358 1 2 TRIS [U-2H] . . . . . . 25 . . mM . . . . 18358 1 3 'sodium azide' 'natural abundance' . . . . . . 0.001 . . % . . . . 18358 1 4 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18358 1 5 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18358 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18358 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 acanthaporin_dimer '[U-100% 15N]' . . 1 $acanthaporin_dimer . . 0.7 . . mM . . . . 18358 2 2 TRIS [U-2H] . . . . . . 25 . . mM . . . . 18358 2 3 'sodium azide' 'natural abundance' . . . . . . 0.001 . . % . . . . 18358 2 4 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18358 2 5 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18358 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 18358 _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' 0.025 . M 18358 1 pH 8.0 . pH 18358 1 pressure 1 . atm 18358 1 temperature 293 . K 18358 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18358 _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' . . 18358 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18358 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18358 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18358 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18358 2 'data analysis' 18358 2 'peak picking' 18358 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18358 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18358 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18358 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18358 _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' . . 18358 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18358 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 18358 _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 18358 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 18358 _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 . . . 18358 1 2 spectrometer_2 Bruker Avance . 750 . . . 18358 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 18358 _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 . . . . . . . . . . . . . . . . . . . . . 18358 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18358 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18358 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18358 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18358 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 18358 _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 0 internal indirect 1.0 . . . . . . . . . 18358 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 0 internal indirect 1.0 . . . . . . . . . 18358 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 18358 _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 3 '2D 1H-1H NOESY' . . . 18358 1 4 '3D 1H-15N NOESY' . . . 18358 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 8 8 LEU H H 1 7.735 . . 1 . . . A 8 LEU H . 18358 1 2 . 1 1 8 8 LEU HA H 1 4.121 . . 1 . . . A 8 LEU HA . 18358 1 3 . 1 1 8 8 LEU HB2 H 1 1.694 . . 2 . . . A 8 LEU HB2 . 18358 1 4 . 1 1 8 8 LEU HG H 1 1.492 . . 1 . . . A 8 LEU HG . 18358 1 5 . 1 1 8 8 LEU N N 15 117.542 . . 1 . . . A 8 LEU N . 18358 1 6 . 1 1 9 9 LYS H H 1 7.831 . . 1 . . . A 9 LYS H . 18358 1 7 . 1 1 9 9 LYS HA H 1 4.078 . . 1 . . . A 9 LYS HA . 18358 1 8 . 1 1 9 9 LYS HB2 H 1 2.161 . . 2 . . . A 9 LYS HB2 . 18358 1 9 . 1 1 9 9 LYS HB3 H 1 1.880 . . 2 . . . A 9 LYS HB3 . 18358 1 10 . 1 1 9 9 LYS HG2 H 1 1.697 . . 2 . . . A 9 LYS HG2 . 18358 1 11 . 1 1 9 9 LYS N N 15 123.335 . . 1 . . . A 9 LYS N . 18358 1 12 . 1 1 10 10 LYS H H 1 8.627 . . 1 . . . A 10 LYS H . 18358 1 13 . 1 1 10 10 LYS HA H 1 3.657 . . 1 . . . A 10 LYS HA . 18358 1 14 . 1 1 10 10 LYS HB2 H 1 2.022 . . 2 . . . A 10 LYS HB2 . 18358 1 15 . 1 1 10 10 LYS N N 15 121.522 . . 1 . . . A 10 LYS N . 18358 1 16 . 1 1 11 11 VAL H H 1 7.491 . . 1 . . . A 11 VAL H . 18358 1 17 . 1 1 11 11 VAL HA H 1 3.733 . . 1 . . . A 11 VAL HA . 18358 1 18 . 1 1 11 11 VAL HB H 1 2.157 . . 1 . . . A 11 VAL HB . 18358 1 19 . 1 1 11 11 VAL HG11 H 1 1.128 . . 4 . . . A 11 VAL HG11 . 18358 1 20 . 1 1 11 11 VAL HG12 H 1 1.128 . . 4 . . . A 11 VAL HG12 . 18358 1 21 . 1 1 11 11 VAL HG13 H 1 0.972 . . 4 . . . A 11 VAL HG13 . 18358 1 22 . 1 1 11 11 VAL N N 15 117.576 . . 1 . . . A 11 VAL N . 18358 1 23 . 1 1 12 12 ALA H H 1 7.898 . . 1 . . . A 12 ALA H . 18358 1 24 . 1 1 12 12 ALA HA H 1 4.131 . . 1 . . . A 12 ALA HA . 18358 1 25 . 1 1 12 12 ALA HB1 H 1 1.586 . . 1 . . . A 12 ALA HB1 . 18358 1 26 . 1 1 12 12 ALA HB2 H 1 1.586 . . 1 . . . A 12 ALA HB2 . 18358 1 27 . 1 1 12 12 ALA HB3 H 1 1.586 . . 1 . . . A 12 ALA HB3 . 18358 1 28 . 1 1 12 12 ALA N N 15 123.018 . . 1 . . . A 12 ALA N . 18358 1 29 . 1 1 13 13 CYS H H 1 8.394 . . 1 . . . A 13 CYS H . 18358 1 30 . 1 1 13 13 CYS HA H 1 4.587 . . 1 . . . A 13 CYS HA . 18358 1 31 . 1 1 13 13 CYS HB2 H 1 3.057 . . 2 . . . A 13 CYS HB2 . 18358 1 32 . 1 1 13 13 CYS HB3 H 1 3.009 . . 2 . . . A 13 CYS HB3 . 18358 1 33 . 1 1 13 13 CYS N N 15 113.951 . . 1 . . . A 13 CYS N . 18358 1 34 . 1 1 14 14 ALA H H 1 7.549 . . 1 . . . A 14 ALA H . 18358 1 35 . 1 1 14 14 ALA HA H 1 4.027 . . 1 . . . A 14 ALA HA . 18358 1 36 . 1 1 14 14 ALA HB1 H 1 1.576 . . 1 . . . A 14 ALA HB1 . 18358 1 37 . 1 1 14 14 ALA HB2 H 1 1.576 . . 1 . . . A 14 ALA HB2 . 18358 1 38 . 1 1 14 14 ALA HB3 H 1 1.576 . . 1 . . . A 14 ALA HB3 . 18358 1 39 . 1 1 14 14 ALA N N 15 124.346 . . 1 . . . A 14 ALA N . 18358 1 40 . 1 1 15 15 ALA HA H 1 4.203 . . 1 . . . A 15 ALA HA . 18358 1 41 . 1 1 16 16 ALA H H 1 8.570 . . 1 . . . A 16 ALA H . 18358 1 42 . 1 1 16 16 ALA HA H 1 4.075 . . 1 . . . A 16 ALA HA . 18358 1 43 . 1 1 16 16 ALA HB1 H 1 1.407 . . 1 . . . A 16 ALA HB1 . 18358 1 44 . 1 1 16 16 ALA HB2 H 1 1.407 . . 1 . . . A 16 ALA HB2 . 18358 1 45 . 1 1 16 16 ALA HB3 H 1 1.407 . . 1 . . . A 16 ALA HB3 . 18358 1 46 . 1 1 16 16 ALA N N 15 124.554 . . 1 . . . A 16 ALA N . 18358 1 47 . 1 1 17 17 ILE H H 1 8.475 . . 1 . . . A 17 ILE H . 18358 1 48 . 1 1 17 17 ILE HA H 1 3.416 . . 1 . . . A 17 ILE HA . 18358 1 49 . 1 1 17 17 ILE HB H 1 1.869 . . 1 . . . A 17 ILE HB . 18358 1 50 . 1 1 17 17 ILE HG12 H 1 1.071 . . 9 . . . A 17 ILE HG12 . 18358 1 51 . 1 1 17 17 ILE HG21 H 1 0.948 . . 4 . . . A 17 ILE HG21 . 18358 1 52 . 1 1 17 17 ILE HG22 H 1 0.948 . . 4 . . . A 17 ILE HG22 . 18358 1 53 . 1 1 17 17 ILE HG23 H 1 0.948 . . 4 . . . A 17 ILE HG23 . 18358 1 54 . 1 1 17 17 ILE HD11 H 1 0.848 . . 1 . . . A 17 ILE HD11 . 18358 1 55 . 1 1 17 17 ILE HD12 H 1 0.848 . . 1 . . . A 17 ILE HD12 . 18358 1 56 . 1 1 17 17 ILE HD13 H 1 0.848 . . 1 . . . A 17 ILE HD13 . 18358 1 57 . 1 1 17 17 ILE N N 15 119.462 . . 1 . . . A 17 ILE N . 18358 1 58 . 1 1 18 18 ALA H H 1 8.288 . . 1 . . . A 18 ALA H . 18358 1 59 . 1 1 18 18 ALA HA H 1 4.069 . . 1 . . . A 18 ALA HA . 18358 1 60 . 1 1 18 18 ALA HB1 H 1 1.504 . . 1 . . . A 18 ALA HB1 . 18358 1 61 . 1 1 18 18 ALA HB2 H 1 1.504 . . 1 . . . A 18 ALA HB2 . 18358 1 62 . 1 1 18 18 ALA HB3 H 1 1.504 . . 1 . . . A 18 ALA HB3 . 18358 1 63 . 1 1 18 18 ALA N N 15 121.295 . . 1 . . . A 18 ALA N . 18358 1 64 . 1 1 19 19 GLY H H 1 8.399 . . 1 . . . A 19 GLY H . 18358 1 65 . 1 1 19 19 GLY HA2 H 1 3.883 . . 2 . . . A 19 GLY HA2 . 18358 1 66 . 1 1 19 19 GLY N N 15 105.669 . . 1 . . . A 19 GLY N . 18358 1 67 . 1 1 20 20 ALA H H 1 7.972 . . 1 . . . A 20 ALA H . 18358 1 68 . 1 1 20 20 ALA HA H 1 4.081 . . 1 . . . A 20 ALA HA . 18358 1 69 . 1 1 20 20 ALA HB1 H 1 1.404 . . 1 . . . A 20 ALA HB1 . 18358 1 70 . 1 1 20 20 ALA HB2 H 1 1.404 . . 1 . . . A 20 ALA HB2 . 18358 1 71 . 1 1 20 20 ALA HB3 H 1 1.404 . . 1 . . . A 20 ALA HB3 . 18358 1 72 . 1 1 20 20 ALA N N 15 127.175 . . 1 . . . A 20 ALA N . 18358 1 73 . 1 1 21 21 VAL H H 1 8.435 . . 1 . . . A 21 VAL H . 18358 1 74 . 1 1 21 21 VAL HA H 1 3.365 . . 1 . . . A 21 VAL HA . 18358 1 75 . 1 1 21 21 VAL HB H 1 1.978 . . 1 . . . A 21 VAL HB . 18358 1 76 . 1 1 21 21 VAL HG11 H 1 0.944 . . 4 . . . A 21 VAL HG11 . 18358 1 77 . 1 1 21 21 VAL HG12 H 1 0.944 . . 4 . . . A 21 VAL HG12 . 18358 1 78 . 1 1 21 21 VAL HG13 H 1 0.716 . . 4 . . . A 21 VAL HG13 . 18358 1 79 . 1 1 21 21 VAL N N 15 118.978 . . 1 . . . A 21 VAL N . 18358 1 80 . 1 1 22 22 ALA H H 1 7.835 . . 1 . . . A 22 ALA H . 18358 1 81 . 1 1 22 22 ALA HA H 1 4.074 . . 1 . . . A 22 ALA HA . 18358 1 82 . 1 1 22 22 ALA HB1 H 1 1.456 . . 1 . . . A 22 ALA HB1 . 18358 1 83 . 1 1 22 22 ALA HB2 H 1 1.456 . . 1 . . . A 22 ALA HB2 . 18358 1 84 . 1 1 22 22 ALA HB3 H 1 1.456 . . 1 . . . A 22 ALA HB3 . 18358 1 85 . 1 1 22 22 ALA N N 15 121.005 . . 1 . . . A 22 ALA N . 18358 1 86 . 1 1 23 23 ALA H H 1 8.062 . . 1 . . . A 23 ALA H . 18358 1 87 . 1 1 23 23 ALA HA H 1 4.063 . . 1 . . . A 23 ALA HA . 18358 1 88 . 1 1 23 23 ALA HB1 H 1 1.498 . . 1 . . . A 23 ALA HB1 . 18358 1 89 . 1 1 23 23 ALA HB2 H 1 1.498 . . 1 . . . A 23 ALA HB2 . 18358 1 90 . 1 1 23 23 ALA HB3 H 1 1.498 . . 1 . . . A 23 ALA HB3 . 18358 1 91 . 1 1 23 23 ALA N N 15 121.200 . . 1 . . . A 23 ALA N . 18358 1 92 . 1 1 24 24 CYS H H 1 8.045 . . 1 . . . A 24 CYS H . 18358 1 93 . 1 1 24 24 CYS HA H 1 4.488 . . 1 . . . A 24 CYS HA . 18358 1 94 . 1 1 24 24 CYS HB2 H 1 3.310 . . 2 . . . A 24 CYS HB2 . 18358 1 95 . 1 1 24 24 CYS HB3 H 1 2.970 . . 2 . . . A 24 CYS HB3 . 18358 1 96 . 1 1 24 24 CYS N N 15 114.529 . . 1 . . . A 24 CYS N . 18358 1 97 . 1 1 25 25 GLY H H 1 7.916 . . 1 . . . A 25 GLY H . 18358 1 98 . 1 1 25 25 GLY HA2 H 1 4.075 . . 2 . . . A 25 GLY HA2 . 18358 1 99 . 1 1 25 25 GLY HA3 H 1 3.831 . . 2 . . . A 25 GLY HA3 . 18358 1 100 . 1 1 25 25 GLY N N 15 109.695 . . 1 . . . A 25 GLY N . 18358 1 101 . 1 1 26 26 GLY H H 1 8.056 . . 1 . . . A 26 GLY H . 18358 1 102 . 1 1 26 26 GLY HA2 H 1 4.337 . . 2 . . . A 26 GLY HA2 . 18358 1 103 . 1 1 26 26 GLY HA3 H 1 3.604 . . 2 . . . A 26 GLY HA3 . 18358 1 104 . 1 1 26 26 GLY N N 15 107.481 . . 1 . . . A 26 GLY N . 18358 1 105 . 1 1 27 27 ILE H H 1 8.342 . . 1 . . . A 27 ILE H . 18358 1 106 . 1 1 27 27 ILE HA H 1 3.745 . . 1 . . . A 27 ILE HA . 18358 1 107 . 1 1 27 27 ILE HB H 1 2.031 . . 1 . . . A 27 ILE HB . 18358 1 108 . 1 1 27 27 ILE HG12 H 1 1.508 . . 9 . . . A 27 ILE HG12 . 18358 1 109 . 1 1 27 27 ILE HG13 H 1 1.265 . . 9 . . . A 27 ILE HG13 . 18358 1 110 . 1 1 27 27 ILE HD11 H 1 0.678 . . 1 . . . A 27 ILE HD11 . 18358 1 111 . 1 1 27 27 ILE HD12 H 1 0.678 . . 1 . . . A 27 ILE HD12 . 18358 1 112 . 1 1 27 27 ILE HD13 H 1 0.678 . . 1 . . . A 27 ILE HD13 . 18358 1 113 . 1 1 27 27 ILE N N 15 117.952 . . 1 . . . A 27 ILE N . 18358 1 114 . 1 1 28 28 ASP H H 1 7.060 . . 1 . . . A 28 ASP H . 18358 1 115 . 1 1 28 28 ASP HB2 H 1 2.572 . . 2 . . . A 28 ASP HB2 . 18358 1 116 . 1 1 28 28 ASP N N 15 128.285 . . 1 . . . A 28 ASP N . 18358 1 117 . 1 1 29 29 LEU H H 1 8.907 . . 1 . . . A 29 LEU H . 18358 1 118 . 1 1 29 29 LEU HA H 1 4.002 . . 1 . . . A 29 LEU HA . 18358 1 119 . 1 1 29 29 LEU HB2 H 1 2.061 . . 2 . . . A 29 LEU HB2 . 18358 1 120 . 1 1 29 29 LEU HG H 1 1.636 . . 1 . . . A 29 LEU HG . 18358 1 121 . 1 1 29 29 LEU HD11 H 1 0.965 . . 4 . . . A 29 LEU HD11 . 18358 1 122 . 1 1 29 29 LEU HD12 H 1 0.965 . . 4 . . . A 29 LEU HD12 . 18358 1 123 . 1 1 29 29 LEU HD13 H 1 0.965 . . 4 . . . A 29 LEU HD13 . 18358 1 124 . 1 1 29 29 LEU N N 15 124.546 . . 1 . . . A 29 LEU N . 18358 1 125 . 1 1 31 31 CYS H H 1 7.340 . . 1 . . . A 31 CYS H . 18358 1 126 . 1 1 31 31 CYS HA H 1 4.167 . . 1 . . . A 31 CYS HA . 18358 1 127 . 1 1 31 31 CYS HB2 H 1 3.094 . . 2 . . . A 31 CYS HB2 . 18358 1 128 . 1 1 31 31 CYS N N 15 117.630 . . 1 . . . A 31 CYS N . 18358 1 129 . 1 1 32 32 VAL H H 1 8.718 . . 1 . . . A 32 VAL H . 18358 1 130 . 1 1 32 32 VAL HA H 1 3.178 . . 1 . . . A 32 VAL HA . 18358 1 131 . 1 1 32 32 VAL HB H 1 1.499 . . 1 . . . A 32 VAL HB . 18358 1 132 . 1 1 32 32 VAL HG11 H 1 0.698 . . 4 . . . A 32 VAL HG11 . 18358 1 133 . 1 1 32 32 VAL HG12 H 1 0.698 . . 4 . . . A 32 VAL HG12 . 18358 1 134 . 1 1 32 32 VAL HG13 H 1 -0.423 . . 4 . . . A 32 VAL HG13 . 18358 1 135 . 1 1 32 32 VAL HG21 H 1 -0.367 . . 4 . . . A 32 VAL HG21 . 18358 1 136 . 1 1 32 32 VAL HG22 H 1 -0.367 . . 4 . . . A 32 VAL HG22 . 18358 1 137 . 1 1 32 32 VAL HG23 H 1 -0.367 . . 4 . . . A 32 VAL HG23 . 18358 1 138 . 1 1 32 32 VAL N N 15 124.340 . . 1 . . . A 32 VAL N . 18358 1 139 . 1 1 33 33 LEU H H 1 8.512 . . 1 . . . A 33 LEU H . 18358 1 140 . 1 1 33 33 LEU HA H 1 3.692 . . 1 . . . A 33 LEU HA . 18358 1 141 . 1 1 33 33 LEU HB2 H 1 1.732 . . 2 . . . A 33 LEU HB2 . 18358 1 142 . 1 1 33 33 LEU HG H 1 1.287 . . 1 . . . A 33 LEU HG . 18358 1 143 . 1 1 33 33 LEU HD11 H 1 0.942 . . 4 . . . A 33 LEU HD11 . 18358 1 144 . 1 1 33 33 LEU HD12 H 1 0.790 . . 4 . . . A 33 LEU HD12 . 18358 1 145 . 1 1 33 33 LEU HD13 H 1 0.942 . . 4 . . . A 33 LEU HD13 . 18358 1 146 . 1 1 33 33 LEU N N 15 117.743 . . 1 . . . A 33 LEU N . 18358 1 147 . 1 1 34 34 ALA H H 1 7.508 . . 1 . . . A 34 ALA H . 18358 1 148 . 1 1 34 34 ALA HA H 1 4.067 . . 1 . . . A 34 ALA HA . 18358 1 149 . 1 1 34 34 ALA HB1 H 1 1.447 . . 1 . . . A 34 ALA HB1 . 18358 1 150 . 1 1 34 34 ALA HB2 H 1 1.447 . . 1 . . . A 34 ALA HB2 . 18358 1 151 . 1 1 34 34 ALA HB3 H 1 1.447 . . 1 . . . A 34 ALA HB3 . 18358 1 152 . 1 1 34 34 ALA N N 15 120.707 . . 1 . . . A 34 ALA N . 18358 1 153 . 1 1 35 35 ALA H H 1 7.765 . . 1 . . . A 35 ALA H . 18358 1 154 . 1 1 35 35 ALA HA H 1 4.174 . . 1 . . . A 35 ALA HA . 18358 1 155 . 1 1 35 35 ALA HB1 H 1 1.511 . . 1 . . . A 35 ALA HB1 . 18358 1 156 . 1 1 35 35 ALA HB2 H 1 1.511 . . 1 . . . A 35 ALA HB2 . 18358 1 157 . 1 1 35 35 ALA HB3 H 1 1.511 . . 1 . . . A 35 ALA HB3 . 18358 1 158 . 1 1 35 35 ALA N N 15 121.539 . . 1 . . . A 35 ALA N . 18358 1 159 . 1 1 36 36 LEU H H 1 8.322 . . 1 . . . A 36 LEU H . 18358 1 160 . 1 1 36 36 LEU HA H 1 4.207 . . 1 . . . A 36 LEU HA . 18358 1 161 . 1 1 36 36 LEU HB2 H 1 1.657 . . 2 . . . A 36 LEU HB2 . 18358 1 162 . 1 1 36 36 LEU HD11 H 1 0.564 . . 4 . . . A 36 LEU HD11 . 18358 1 163 . 1 1 36 36 LEU HD12 H 1 0.430 . . 4 . . . A 36 LEU HD12 . 18358 1 164 . 1 1 36 36 LEU HD13 H 1 0.564 . . 4 . . . A 36 LEU HD13 . 18358 1 165 . 1 1 36 36 LEU N N 15 116.961 . . 1 . . . A 36 LEU N . 18358 1 166 . 1 1 37 37 LYS H H 1 7.335 . . 1 . . . A 37 LYS H . 18358 1 167 . 1 1 37 37 LYS HA H 1 3.988 . . 1 . . . A 37 LYS HA . 18358 1 168 . 1 1 37 37 LYS HB2 H 1 1.924 . . 2 . . . A 37 LYS HB2 . 18358 1 169 . 1 1 37 37 LYS HB3 H 1 1.818 . . 2 . . . A 37 LYS HB3 . 18358 1 170 . 1 1 37 37 LYS HG2 H 1 1.611 . . 2 . . . A 37 LYS HG2 . 18358 1 171 . 1 1 37 37 LYS HG3 H 1 1.500 . . 2 . . . A 37 LYS HG3 . 18358 1 172 . 1 1 37 37 LYS N N 15 121.909 . . 1 . . . A 37 LYS N . 18358 1 173 . 1 1 42 42 CYS HA H 1 4.790 . . 1 . . . A 42 CYS HA . 18358 1 174 . 1 1 42 42 CYS HB2 H 1 3.047 . . 2 . . . A 42 CYS HB2 . 18358 1 175 . 1 1 42 42 CYS HB3 H 1 2.973 . . 2 . . . A 42 CYS HB3 . 18358 1 176 . 1 1 43 43 ALA HA H 1 3.985 . . 1 . . . A 43 ALA HA . 18358 1 177 . 1 1 44 44 SER HB2 H 1 3.869 . . 2 . . . A 44 SER HB2 . 18358 1 178 . 1 1 45 45 CYS H H 1 7.104 . . 1 . . . A 45 CYS H . 18358 1 179 . 1 1 45 45 CYS HA H 1 4.341 . . 1 . . . A 45 CYS HA . 18358 1 180 . 1 1 45 45 CYS HB2 H 1 3.133 . . 2 . . . A 45 CYS HB2 . 18358 1 181 . 1 1 45 45 CYS N N 15 118.951 . . 1 . . . A 45 CYS N . 18358 1 182 . 1 1 46 46 PHE H H 1 7.984 . . 1 . . . A 46 PHE H . 18358 1 183 . 1 1 46 46 PHE HA H 1 4.599 . . 1 . . . A 46 PHE HA . 18358 1 184 . 1 1 46 46 PHE HB2 H 1 2.958 . . 2 . . . A 46 PHE HB2 . 18358 1 185 . 1 1 46 46 PHE HD2 H 1 6.646 . . 3 . . . A 46 PHE HD2 . 18358 1 186 . 1 1 46 46 PHE HE2 H 1 7.222 . . 3 . . . A 46 PHE HE2 . 18358 1 187 . 1 1 46 46 PHE HZ H 1 6.978 . . 1 . . . A 46 PHE HZ . 18358 1 188 . 1 1 46 46 PHE N N 15 120.196 . . 1 . . . A 46 PHE N . 18358 1 189 . 1 1 47 47 CYS H H 1 8.773 . . 1 . . . A 47 CYS H . 18358 1 190 . 1 1 47 47 CYS HA H 1 4.319 . . 1 . . . A 47 CYS HA . 18358 1 191 . 1 1 47 47 CYS HB2 H 1 2.725 . . 2 . . . A 47 CYS HB2 . 18358 1 192 . 1 1 47 47 CYS HB3 H 1 2.590 . . 2 . . . A 47 CYS HB3 . 18358 1 193 . 1 1 47 47 CYS N N 15 115.827 . . 1 . . . A 47 CYS N . 18358 1 194 . 1 1 48 48 GLU H H 1 7.775 . . 1 . . . A 48 GLU H . 18358 1 195 . 1 1 48 48 GLU HA H 1 3.929 . . 1 . . . A 48 GLU HA . 18358 1 196 . 1 1 48 48 GLU HB2 H 1 2.384 . . 2 . . . A 48 GLU HB2 . 18358 1 197 . 1 1 48 48 GLU HB3 H 1 2.580 . . 2 . . . A 48 GLU HB3 . 18358 1 198 . 1 1 48 48 GLU HG2 H 1 2.148 . . 2 . . . A 48 GLU HG2 . 18358 1 199 . 1 1 48 48 GLU N N 15 117.841 . . 1 . . . A 48 GLU N . 18358 1 200 . 1 1 49 49 ASP H H 1 6.791 . . 1 . . . A 49 ASP H . 18358 1 201 . 1 1 49 49 ASP HA H 1 4.490 . . 1 . . . A 49 ASP HA . 18358 1 202 . 1 1 49 49 ASP HB2 H 1 2.312 . . 2 . . . A 49 ASP HB2 . 18358 1 203 . 1 1 49 49 ASP N N 15 116.149 . . 1 . . . A 49 ASP N . 18358 1 204 . 1 1 50 50 HIS H H 1 7.016 . . 1 . . . A 50 HIS H . 18358 1 205 . 1 1 50 50 HIS HA H 1 4.483 . . 1 . . . A 50 HIS HA . 18358 1 206 . 1 1 50 50 HIS HB2 H 1 2.675 . . 2 . . . A 50 HIS HB2 . 18358 1 207 . 1 1 50 50 HIS HB3 H 1 2.234 . . 2 . . . A 50 HIS HB3 . 18358 1 208 . 1 1 50 50 HIS HD1 H 1 12.833 . . 3 . . . A 50 HIS HD1 . 18358 1 209 . 1 1 50 50 HIS N N 15 121.887 . . 1 . . . A 50 HIS N . 18358 1 210 . 1 1 51 51 CYS H H 1 8.059 . . 1 . . . A 51 CYS H . 18358 1 211 . 1 1 51 51 CYS HA H 1 4.490 . . 1 . . . A 51 CYS HA . 18358 1 212 . 1 1 51 51 CYS HB2 H 1 2.856 . . 2 . . . A 51 CYS HB2 . 18358 1 213 . 1 1 51 51 CYS N N 15 118.443 . . 1 . . . A 51 CYS N . 18358 1 214 . 1 1 52 52 HIS H H 1 8.294 . . 1 . . . A 52 HIS H . 18358 1 215 . 1 1 52 52 HIS HA H 1 4.581 . . 1 . . . A 52 HIS HA . 18358 1 216 . 1 1 52 52 HIS HB2 H 1 3.496 . . 2 . . . A 52 HIS HB2 . 18358 1 217 . 1 1 52 52 HIS HB3 H 1 2.981 . . 2 . . . A 52 HIS HB3 . 18358 1 218 . 1 1 52 52 HIS N N 15 123.835 . . 1 . . . A 52 HIS N . 18358 1 219 . 1 1 54 54 VAL HA H 1 4.013 . . 1 . . . A 54 VAL HA . 18358 1 220 . 1 1 54 54 VAL HG11 H 1 1.077 . . 4 . . . A 54 VAL HG11 . 18358 1 221 . 1 1 54 54 VAL HG12 H 1 1.077 . . 4 . . . A 54 VAL HG12 . 18358 1 222 . 1 1 54 54 VAL HG13 H 1 1.077 . . 4 . . . A 54 VAL HG13 . 18358 1 223 . 1 1 55 55 CYS H H 1 7.314 . . 1 . . . A 55 CYS H . 18358 1 224 . 1 1 55 55 CYS HA H 1 4.229 . . 1 . . . A 55 CYS HA . 18358 1 225 . 1 1 55 55 CYS HB2 H 1 3.514 . . 2 . . . A 55 CYS HB2 . 18358 1 226 . 1 1 55 55 CYS HB3 H 1 3.000 . . 2 . . . A 55 CYS HB3 . 18358 1 227 . 1 1 55 55 CYS N N 15 116.926 . . 1 . . . A 55 CYS N . 18358 1 228 . 1 1 56 56 LYS H H 1 6.427 . . 1 . . . A 56 LYS H . 18358 1 229 . 1 1 56 56 LYS HA H 1 4.115 . . 1 . . . A 56 LYS HA . 18358 1 230 . 1 1 56 56 LYS HB2 H 1 1.775 . . 2 . . . A 56 LYS HB2 . 18358 1 231 . 1 1 56 56 LYS HG2 H 1 1.346 . . 2 . . . A 56 LYS HG2 . 18358 1 232 . 1 1 56 56 LYS N N 15 117.865 . . 1 . . . A 56 LYS N . 18358 1 233 . 1 1 57 57 ASP H H 1 8.415 . . 1 . . . A 57 ASP H . 18358 1 234 . 1 1 57 57 ASP HA H 1 4.106 . . 1 . . . A 57 ASP HA . 18358 1 235 . 1 1 57 57 ASP HB2 H 1 2.520 . . 2 . . . A 57 ASP HB2 . 18358 1 236 . 1 1 57 57 ASP HB3 H 1 2.533 . . 2 . . . A 57 ASP HB3 . 18358 1 237 . 1 1 57 57 ASP N N 15 122.411 . . 1 . . . A 57 ASP N . 18358 1 238 . 1 1 58 58 LEU H H 1 7.593 . . 1 . . . A 58 LEU H . 18358 1 239 . 1 1 58 58 LEU HA H 1 4.212 . . 1 . . . A 58 LEU HA . 18358 1 240 . 1 1 58 58 LEU HB2 H 1 1.732 . . 2 . . . A 58 LEU HB2 . 18358 1 241 . 1 1 58 58 LEU HG H 1 1.583 . . 1 . . . A 58 LEU HG . 18358 1 242 . 1 1 58 58 LEU HD11 H 1 0.790 . . 4 . . . A 58 LEU HD11 . 18358 1 243 . 1 1 58 58 LEU HD12 H 1 0.790 . . 4 . . . A 58 LEU HD12 . 18358 1 244 . 1 1 58 58 LEU HD13 H 1 0.790 . . 4 . . . A 58 LEU HD13 . 18358 1 245 . 1 1 58 58 LEU N N 15 115.608 . . 1 . . . A 58 LEU N . 18358 1 246 . 1 1 59 59 HIS H H 1 7.866 . . 1 . . . A 59 HIS H . 18358 1 247 . 1 1 59 59 HIS HA H 1 4.316 . . 1 . . . A 59 HIS HA . 18358 1 248 . 1 1 59 59 HIS HB2 H 1 3.269 . . 2 . . . A 59 HIS HB2 . 18358 1 249 . 1 1 59 59 HIS N N 15 113.919 . . 1 . . . A 59 HIS N . 18358 1 250 . 1 1 60 60 LEU H H 1 7.762 . . 1 . . . A 60 LEU H . 18358 1 251 . 1 1 60 60 LEU HA H 1 4.291 . . 1 . . . A 60 LEU HA . 18358 1 252 . 1 1 60 60 LEU HB2 H 1 2.093 . . 2 . . . A 60 LEU HB2 . 18358 1 253 . 1 1 60 60 LEU HB3 H 1 1.560 . . 2 . . . A 60 LEU HB3 . 18358 1 254 . 1 1 60 60 LEU HG H 1 1.243 . . 1 . . . A 60 LEU HG . 18358 1 255 . 1 1 60 60 LEU HD11 H 1 0.974 . . 4 . . . A 60 LEU HD11 . 18358 1 256 . 1 1 60 60 LEU HD12 H 1 0.775 . . 4 . . . A 60 LEU HD12 . 18358 1 257 . 1 1 60 60 LEU HD13 H 1 0.974 . . 4 . . . A 60 LEU HD13 . 18358 1 258 . 1 1 60 60 LEU N N 15 116.798 . . 1 . . . A 60 LEU N . 18358 1 259 . 1 1 61 61 CYS H H 1 7.627 . . 1 . . . A 61 CYS H . 18358 1 260 . 1 1 61 61 CYS HA H 1 4.309 . . 1 . . . A 61 CYS HA . 18358 1 261 . 1 1 61 61 CYS HB2 H 1 3.096 . . 2 . . . A 61 CYS HB2 . 18358 1 262 . 1 1 61 61 CYS HB3 H 1 3.003 . . 2 . . . A 61 CYS HB3 . 18358 1 263 . 1 1 61 61 CYS N N 15 119.042 . . 1 . . . A 61 CYS N . 18358 1 stop_ save_