data_5790 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5790 _Entry.Title ; Solution structure of the Hypothetical protein AQ_1857 from Aquifex aeolicus: Northeast Structural Genomics Consortium Target QR6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-05-01 _Entry.Accession_date 2003-05-01 _Entry.Last_release_date 2004-03-15 _Entry.Original_release_date 2004-03-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 D. Xu . . . 5790 2 G. Liu . . . 5790 3 R. Xiao . . . 5790 4 T. Acton . . . 5790 5 G. Montelione . T. . 5790 6 T. Szyperski . . . 5790 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID coupling_constants 1 5790 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'coupling constants' 50 5790 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 . . 2004-03-15 2003-05-01 original author . 5790 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5790 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14997575 _Citation.Full_citation . _Citation.Title ; NMR structure of the hypothetical protein AQ-1857 encoded by the Y157 gene from Aquifex aeolicus reveals a novel protein fold. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 54 _Citation.Journal_issue 4 _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 794 _Citation.Page_last 796 _Citation.Year 2004 _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 D. Xu . . . 5790 1 2 G. Liu . . . 5790 1 3 R. Xiao . . . 5790 1 4 T. Acton . . . 5790 1 5 S. Goldsmith-Fischman . . . 5790 1 6 B. Honig . . . 5790 1 7 G. Montelione . T. . 5790 1 8 T. Szyperski . . . 5790 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID QR6 5790 1 'structural genomics' 5790 1 'Reduced Dimensionality NMR' 5790 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_AQ _Assembly.Sf_category assembly _Assembly.Sf_framecode system_AQ _Assembly.Entry_ID 5790 _Assembly.ID 1 _Assembly.Name 'Hypothetical protein AQ_1857' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5790 1 stop_ 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 'Glutamate receptor interacting protein' 1 $AQ . . . native . . . . . 5790 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Hypothetical protein AQ_1857' system 5790 1 'Hypothetical protein AQ_1857' abbreviation 5790 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AQ _Entity.Sf_category entity _Entity.Sf_framecode AQ _Entity.Entry_ID 5790 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Hypothetical protein AQ_1857' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQEQAQQFIFKVTDKAVEEI KKVAQENNIENPILRIRVVP GGCSGFQYAMGFDDTVEEGD HVFEYDGVKVVIDPFSMPYV NGAELDYVVDFMGGGFTIRN PNATGSCGCGSSFSCGLEHH HHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 5683 . QR6_monomer . . . . . 93.55 116 100.00 100.00 1.60e-78 . . . . 5790 1 2 no PDB 1NWB . "Solution Nmr Structure Of Protein Aq_1857 From Aquifex Aeolicus: Northeast Structural Genomics Consortium Target Qr6" . . . . . 99.19 124 100.00 100.00 1.01e-84 . . . . 5790 1 3 no GB AAC07682 . "hypothetical protein aq_1857 [Aquifex aeolicus VF5]" . . . . . 93.55 116 100.00 100.00 1.60e-78 . . . . 5790 1 4 no REF NP_214277 . "hypothetical protein aq_1857 [Aquifex aeolicus VF5]" . . . . . 93.55 116 100.00 100.00 1.60e-78 . . . . 5790 1 5 no REF WP_010881213 . "hypothetical protein [Aquifex aeolicus]" . . . . . 93.55 116 100.00 100.00 1.60e-78 . . . . 5790 1 6 no SP O67709 . "RecName: Full=Protein aq_1857 [Aquifex aeolicus VF5]" . . . . . 93.55 116 100.00 100.00 1.60e-78 . . . . 5790 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Hypothetical protein AQ_1857' common 5790 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 . MET . 5790 1 2 . GLN . 5790 1 3 . GLU . 5790 1 4 . GLN . 5790 1 5 . ALA . 5790 1 6 . GLN . 5790 1 7 . GLN . 5790 1 8 . PHE . 5790 1 9 . ILE . 5790 1 10 . PHE . 5790 1 11 . LYS . 5790 1 12 . VAL . 5790 1 13 . THR . 5790 1 14 . ASP . 5790 1 15 . LYS . 5790 1 16 . ALA . 5790 1 17 . VAL . 5790 1 18 . GLU . 5790 1 19 . GLU . 5790 1 20 . ILE . 5790 1 21 . LYS . 5790 1 22 . LYS . 5790 1 23 . VAL . 5790 1 24 . ALA . 5790 1 25 . GLN . 5790 1 26 . GLU . 5790 1 27 . ASN . 5790 1 28 . ASN . 5790 1 29 . ILE . 5790 1 30 . GLU . 5790 1 31 . ASN . 5790 1 32 . PRO . 5790 1 33 . ILE . 5790 1 34 . LEU . 5790 1 35 . ARG . 5790 1 36 . ILE . 5790 1 37 . ARG . 5790 1 38 . VAL . 5790 1 39 . VAL . 5790 1 40 . PRO . 5790 1 41 . GLY . 5790 1 42 . GLY . 5790 1 43 . CYS . 5790 1 44 . SER . 5790 1 45 . GLY . 5790 1 46 . PHE . 5790 1 47 . GLN . 5790 1 48 . TYR . 5790 1 49 . ALA . 5790 1 50 . MET . 5790 1 51 . GLY . 5790 1 52 . PHE . 5790 1 53 . ASP . 5790 1 54 . ASP . 5790 1 55 . THR . 5790 1 56 . VAL . 5790 1 57 . GLU . 5790 1 58 . GLU . 5790 1 59 . GLY . 5790 1 60 . ASP . 5790 1 61 . HIS . 5790 1 62 . VAL . 5790 1 63 . PHE . 5790 1 64 . GLU . 5790 1 65 . TYR . 5790 1 66 . ASP . 5790 1 67 . GLY . 5790 1 68 . VAL . 5790 1 69 . LYS . 5790 1 70 . VAL . 5790 1 71 . VAL . 5790 1 72 . ILE . 5790 1 73 . ASP . 5790 1 74 . PRO . 5790 1 75 . PHE . 5790 1 76 . SER . 5790 1 77 . MET . 5790 1 78 . PRO . 5790 1 79 . TYR . 5790 1 80 . VAL . 5790 1 81 . ASN . 5790 1 82 . GLY . 5790 1 83 . ALA . 5790 1 84 . GLU . 5790 1 85 . LEU . 5790 1 86 . ASP . 5790 1 87 . TYR . 5790 1 88 . VAL . 5790 1 89 . VAL . 5790 1 90 . ASP . 5790 1 91 . PHE . 5790 1 92 . MET . 5790 1 93 . GLY . 5790 1 94 . GLY . 5790 1 95 . GLY . 5790 1 96 . PHE . 5790 1 97 . THR . 5790 1 98 . ILE . 5790 1 99 . ARG . 5790 1 100 . ASN . 5790 1 101 . PRO . 5790 1 102 . ASN . 5790 1 103 . ALA . 5790 1 104 . THR . 5790 1 105 . GLY . 5790 1 106 . SER . 5790 1 107 . CYS . 5790 1 108 . GLY . 5790 1 109 . CYS . 5790 1 110 . GLY . 5790 1 111 . SER . 5790 1 112 . SER . 5790 1 113 . PHE . 5790 1 114 . SER . 5790 1 115 . CYS . 5790 1 116 . GLY . 5790 1 117 . LEU . 5790 1 118 . GLU . 5790 1 119 . HIS . 5790 1 120 . HIS . 5790 1 121 . HIS . 5790 1 122 . HIS . 5790 1 123 . HIS . 5790 1 124 . HIS . 5790 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 . MET 1 1 5790 1 . GLN 2 2 5790 1 . GLU 3 3 5790 1 . GLN 4 4 5790 1 . ALA 5 5 5790 1 . GLN 6 6 5790 1 . GLN 7 7 5790 1 . PHE 8 8 5790 1 . ILE 9 9 5790 1 . PHE 10 10 5790 1 . LYS 11 11 5790 1 . VAL 12 12 5790 1 . THR 13 13 5790 1 . ASP 14 14 5790 1 . LYS 15 15 5790 1 . ALA 16 16 5790 1 . VAL 17 17 5790 1 . GLU 18 18 5790 1 . GLU 19 19 5790 1 . ILE 20 20 5790 1 . LYS 21 21 5790 1 . LYS 22 22 5790 1 . VAL 23 23 5790 1 . ALA 24 24 5790 1 . GLN 25 25 5790 1 . GLU 26 26 5790 1 . ASN 27 27 5790 1 . ASN 28 28 5790 1 . ILE 29 29 5790 1 . GLU 30 30 5790 1 . ASN 31 31 5790 1 . PRO 32 32 5790 1 . ILE 33 33 5790 1 . LEU 34 34 5790 1 . ARG 35 35 5790 1 . ILE 36 36 5790 1 . ARG 37 37 5790 1 . VAL 38 38 5790 1 . VAL 39 39 5790 1 . PRO 40 40 5790 1 . GLY 41 41 5790 1 . GLY 42 42 5790 1 . CYS 43 43 5790 1 . SER 44 44 5790 1 . GLY 45 45 5790 1 . PHE 46 46 5790 1 . GLN 47 47 5790 1 . TYR 48 48 5790 1 . ALA 49 49 5790 1 . MET 50 50 5790 1 . GLY 51 51 5790 1 . PHE 52 52 5790 1 . ASP 53 53 5790 1 . ASP 54 54 5790 1 . THR 55 55 5790 1 . VAL 56 56 5790 1 . GLU 57 57 5790 1 . GLU 58 58 5790 1 . GLY 59 59 5790 1 . ASP 60 60 5790 1 . HIS 61 61 5790 1 . VAL 62 62 5790 1 . PHE 63 63 5790 1 . GLU 64 64 5790 1 . TYR 65 65 5790 1 . ASP 66 66 5790 1 . GLY 67 67 5790 1 . VAL 68 68 5790 1 . LYS 69 69 5790 1 . VAL 70 70 5790 1 . VAL 71 71 5790 1 . ILE 72 72 5790 1 . ASP 73 73 5790 1 . PRO 74 74 5790 1 . PHE 75 75 5790 1 . SER 76 76 5790 1 . MET 77 77 5790 1 . PRO 78 78 5790 1 . TYR 79 79 5790 1 . VAL 80 80 5790 1 . ASN 81 81 5790 1 . GLY 82 82 5790 1 . ALA 83 83 5790 1 . GLU 84 84 5790 1 . LEU 85 85 5790 1 . ASP 86 86 5790 1 . TYR 87 87 5790 1 . VAL 88 88 5790 1 . VAL 89 89 5790 1 . ASP 90 90 5790 1 . PHE 91 91 5790 1 . MET 92 92 5790 1 . GLY 93 93 5790 1 . GLY 94 94 5790 1 . GLY 95 95 5790 1 . PHE 96 96 5790 1 . THR 97 97 5790 1 . ILE 98 98 5790 1 . ARG 99 99 5790 1 . ASN 100 100 5790 1 . PRO 101 101 5790 1 . ASN 102 102 5790 1 . ALA 103 103 5790 1 . THR 104 104 5790 1 . GLY 105 105 5790 1 . SER 106 106 5790 1 . CYS 107 107 5790 1 . GLY 108 108 5790 1 . CYS 109 109 5790 1 . GLY 110 110 5790 1 . SER 111 111 5790 1 . SER 112 112 5790 1 . PHE 113 113 5790 1 . SER 114 114 5790 1 . CYS 115 115 5790 1 . GLY 116 116 5790 1 . LEU 117 117 5790 1 . GLU 118 118 5790 1 . HIS 119 119 5790 1 . HIS 120 120 5790 1 . HIS 121 121 5790 1 . HIS 122 122 5790 1 . HIS 123 123 5790 1 . HIS 124 124 5790 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 5790 _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 $AQ . 63363 . . 'Aquifex aeolicus' 'Aquifex aeolicus' . . Eubacteria . Aquifex aeolicus . . . . . . . . . . . . . . . . . . . . . 5790 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 5790 _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 $AQ . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . PET21 . . . . . . 5790 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5790 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Hypothetical protein AQ_1857' '[U-15N; U-13C]' . . 1 $AQ . . 1.08 . . mM . . . . 5790 1 2 MES . . . . . . . 20 . . mM . . . . 5790 1 3 NaCl . . . . . . . 50 . . mM . . . . 5790 1 4 DTT . . . . . . . 5 . . mM . . . . 5790 1 5 D2O . . . . . . . 5 . . % . . . . 5790 1 6 NaN3 . . . . . . . 0.02 . . % . . . . 5790 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5790 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Hypothetical protein AQ_1857' '[U-15N; U-5% 13C]' . . 1 $AQ . . 1.01 . . mM . . . . 5790 2 2 MES . . . . . . . 20 . . mM . . . . 5790 2 3 NaCl . . . . . . . 100 . . mM . . . . 5790 2 4 DTT . . . . . . . 10 . . mM . . . . 5790 2 5 D2O . . . . . . . 5 . . % . . . . 5790 2 6 NaN3 . . . . . . . 0.02 . . % . . . . 5790 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5790 _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 pH 6.5 . n/a 5790 1 temperature 293 . K 5790 1 pressure 1 . atm 5790 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5790 _Software.ID 1 _Software.Name DYANA _Software.Version 1.5 _Software.Details Guentert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5790 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5790 _Software.ID 2 _Software.Name NMRPipe _Software.Version 1.0 _Software.Details Bax loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5790 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5790 _Software.ID 3 _Software.Name XEASY _Software.Version 1.3.1 _Software.Details 'Tai-he Xia' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5790 3 stop_ save_ save_PROSA _Software.Sf_category software _Software.Sf_framecode PROSA _Software.Entry_ID 5790 _Software.ID 4 _Software.Name PROSA _Software.Version 5.0 _Software.Details Guentert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5790 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 5790 _Software.ID 5 _Software.Name CYANA _Software.Version 1.0.3 _Software.Details Guentert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5790 5 refinement 5790 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5790 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5790 _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 NMR_spectrometer Varian INOVA . 750 . . . 5790 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 5790 _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 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5790 1 2 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5790 1 3 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5790 1 4 ct-13C-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5790 1 5 3D-HNNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5790 1 6 3D-RD-HABCABcoNHN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5790 1 7 3D-RD-HCCH-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5790 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5790 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5790 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5790 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5790 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name ct-13C-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5790 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 3D-HNNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5790 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 3D-RD-HABCABcoNHN _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5790 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 3D-RD-HCCH-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5790 _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 0.0 internal direct 1.0 . . . . . . . . . 5790 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5790 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5790 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_1 _Coupling_constant_list.Entry_ID 5790 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 750 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5790 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 4 4 GLN H . . . . 1 1 4 4 GLN HA . . . 6.7 . . 1.5 . . . . . . . . . . . 5790 1 2 3JHNHA . 1 1 5 5 ALA H . . . . 1 1 5 5 ALA HA . . . 5.2 . . 1.5 . . . . . . . . . . . 5790 1 3 3JHNHA . 1 1 6 6 GLN H . . . . 1 1 6 6 GLN HA . . . 6.5 . . 3.0 . . . . . . . . . . . 5790 1 4 3JHNHA . 1 1 7 7 GLN H . . . . 1 1 7 7 GLN HA . . . 9.6 . . 3.0 . . . . . . . . . . . 5790 1 5 3JHNHA . 1 1 8 8 PHE H . . . . 1 1 8 8 PHE HA . . . 8.9 . . 3.0 . . . . . . . . . . . 5790 1 6 3JHNHA . 1 1 9 9 ILE H . . . . 1 1 9 9 ILE HA . . . 4.2 . . 3.0 . . . . . . . . . . . 5790 1 7 3JHNHA . 1 1 10 10 PHE H . . . . 1 1 10 10 PHE HA . . . 5.2 . . 2.0 . . . . . . . . . . . 5790 1 8 3JHNHA . 1 1 11 11 LYS H . . . . 1 1 11 11 LYS HA . . . 7.0 . . 2.5 . . . . . . . . . . . 5790 1 9 3JHNHA . 1 1 12 12 VAL H . . . . 1 1 12 12 VAL HA . . . 6.8 . . 3.0 . . . . . . . . . . . 5790 1 10 3JHNHA . 1 1 13 13 THR H . . . . 1 1 13 13 THR HA . . . 2.5 . . 3.0 . . . . . . . . . . . 5790 1 11 3JHNHA . 1 1 15 15 LYS H . . . . 1 1 15 15 LYS HA . . . 2.4 . . 3.0 . . . . . . . . . . . 5790 1 12 3JHNHA . 1 1 16 16 ALA H . . . . 1 1 16 16 ALA HA . . . 3.8 . . 3.0 . . . . . . . . . . . 5790 1 13 3JHNHA . 1 1 22 22 LYS H . . . . 1 1 22 22 LYS HA . . . 3.5 . . 3.0 . . . . . . . . . . . 5790 1 14 3JHNHA . 1 1 24 24 ALA H . . . . 1 1 24 24 ALA HA . . . 1.9 . . 4.0 . . . . . . . . . . . 5790 1 15 3JHNHA . 1 1 25 25 GLN H . . . . 1 1 25 25 GLN HA . . . 3.0 . . 2.5 . . . . . . . . . . . 5790 1 16 3JHNHA . 1 1 27 27 ASN H . . . . 1 1 27 27 ASN HA . . . 10.9 . . 3.0 . . . . . . . . . . . 5790 1 17 3JHNHA . 1 1 28 28 ASN H . . . . 1 1 28 28 ASN HA . . . 6.7 . . 3.0 . . . . . . . . . . . 5790 1 18 3JHNHA . 1 1 29 29 ILE H . . . . 1 1 29 29 ILE HA . . . 11.0 . . 3.0 . . . . . . . . . . . 5790 1 19 3JHNHA . 1 1 33 33 ILE H . . . . 1 1 33 33 ILE HA . . . 7.0 . . 2.5 . . . . . . . . . . . 5790 1 20 3JHNHA . 1 1 34 34 LEU H . . . . 1 1 34 34 LEU HA . . . 7.7 . . 3.0 . . . . . . . . . . . 5790 1 21 3JHNHA . 1 1 35 35 ARG H . . . . 1 1 35 35 ARG HA . . . 7.7 . . 3.0 . . . . . . . . . . . 5790 1 22 3JHNHA . 1 1 36 36 ILE H . . . . 1 1 36 36 ILE HA . . . 8.5 . . 2.5 . . . . . . . . . . . 5790 1 23 3JHNHA . 1 1 46 46 PHE H . . . . 1 1 46 46 PHE HA . . . 4.7 . . 3.0 . . . . . . . . . . . 5790 1 24 3JHNHA . 1 1 47 47 GLN H . . . . 1 1 47 47 GLN HA . . . 6.3 . . 3.0 . . . . . . . . . . . 5790 1 25 3JHNHA . 1 1 49 49 ALA H . . . . 1 1 49 49 ALA HA . . . 7.0 . . 2.5 . . . . . . . . . . . 5790 1 26 3JHNHA . 1 1 50 50 MET H . . . . 1 1 50 50 MET HA . . . 10.1 . . 3.0 . . . . . . . . . . . 5790 1 27 3JHNHA . 1 1 53 53 ASP H . . . . 1 1 53 53 ASP HA . . . 7.8 . . 3.0 . . . . . . . . . . . 5790 1 28 3JHNHA . 1 1 55 55 THR H . . . . 1 1 55 55 THR HA . . . 3.8 . . 2.0 . . . . . . . . . . . 5790 1 29 3JHNHA . 1 1 56 56 VAL H . . . . 1 1 56 56 VAL HA . . . 7.3 . . 1.5 . . . . . . . . . . . 5790 1 30 3JHNHA . 1 1 57 57 GLU H . . . . 1 1 57 57 GLU HA . . . 6.7 . . 3.0 . . . . . . . . . . . 5790 1 31 3JHNHA . 1 1 61 61 HIS H . . . . 1 1 61 61 HIS HA . . . 8.5 . . 3.0 . . . . . . . . . . . 5790 1 32 3JHNHA . 1 1 62 62 VAL H . . . . 1 1 62 62 VAL HA . . . 6.7 . . 1.5 . . . . . . . . . . . 5790 1 33 3JHNHA . 1 1 63 63 PHE H . . . . 1 1 63 63 PHE HA . . . 6.6 . . 3.0 . . . . . . . . . . . 5790 1 34 3JHNHA . 1 1 64 64 GLU H . . . . 1 1 64 64 GLU HA . . . 8.0 . . 3.0 . . . . . . . . . . . 5790 1 35 3JHNHA . 1 1 68 68 VAL H . . . . 1 1 68 68 VAL HA . . . 8.6 . . 3.0 . . . . . . . . . . . 5790 1 36 3JHNHA . 1 1 69 69 LYS H . . . . 1 1 69 69 LYS HA . . . 8.0 . . 2.5 . . . . . . . . . . . 5790 1 37 3JHNHA . 1 1 70 70 VAL H . . . . 1 1 70 70 VAL HA . . . 7.1 . . 2.5 . . . . . . . . . . . 5790 1 38 3JHNHA . 1 1 71 71 VAL H . . . . 1 1 71 71 VAL HA . . . 6.1 . . 2.5 . . . . . . . . . . . 5790 1 39 3JHNHA . 1 1 72 72 ILE H . . . . 1 1 72 72 ILE HA . . . 5.6 . . 3.0 . . . . . . . . . . . 5790 1 40 3JHNHA . 1 1 75 75 PHE H . . . . 1 1 75 75 PHE HA . . . 10.2 . . 3.0 . . . . . . . . . . . 5790 1 41 3JHNHA . 1 1 80 80 VAL H . . . . 1 1 80 80 VAL HA . . . 8.2 . . 3.0 . . . . . . . . . . . 5790 1 42 3JHNHA . 1 1 83 83 ALA H . . . . 1 1 83 83 ALA HA . . . 3.7 . . 3.0 . . . . . . . . . . . 5790 1 43 3JHNHA . 1 1 84 84 GLU H . . . . 1 1 84 84 GLU HA . . . 6.6 . . 3.0 . . . . . . . . . . . 5790 1 44 3JHNHA . 1 1 86 86 ASP H . . . . 1 1 86 86 ASP HA . . . 5.1 . . 3.0 . . . . . . . . . . . 5790 1 45 3JHNHA . 1 1 87 87 TYR H . . . . 1 1 87 87 TYR HA . . . 4.3 . . 3.0 . . . . . . . . . . . 5790 1 46 3JHNHA . 1 1 88 88 VAL H . . . . 1 1 88 88 VAL HA . . . 9.0 . . 3.0 . . . . . . . . . . . 5790 1 47 3JHNHA . 1 1 89 89 VAL H . . . . 1 1 89 89 VAL HA . . . 8.0 . . 3.0 . . . . . . . . . . . 5790 1 48 3JHNHA . 1 1 90 90 ASP H . . . . 1 1 90 90 ASP HA . . . 7.8 . . 3.0 . . . . . . . . . . . 5790 1 49 3JHNHA . 1 1 91 91 PHE H . . . . 1 1 91 91 PHE HA . . . 1.7 . . 4.0 . . . . . . . . . . . 5790 1 50 3JHNHA . 1 1 92 92 MET H . . . . 1 1 92 92 MET HA . . . 7.3 . . 3.0 . . . . . . . . . . . 5790 1 stop_ save_