data_15235 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15235 _Entry.Title ; 1H, 15N backbone chemical shift assignment of the W155R mutant of the C terminal domain of human frataxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-05-04 _Entry.Accession_date 2007-05-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _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 Chiara Pastore . . . 15235 2 Annalisa Pastore . . . 15235 3 Ana Correia . R. . 15235 4 Claudio Gomes . M. . 15235 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15235 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 106 15235 '1H chemical shifts' 106 15235 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 2 . . 2009-08-11 2007-05-04 update BMRB 'completed entry citation' 15235 1 . . 2007-05-18 2007-05-04 original author 'original release' 15235 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15233 hfraG130V 15235 BMRB 15234 'D122Y mutant' 15235 BMRB 15236 CyaYG26KD27SD31K 15235 BMRB 15237 CyaYD31K 15235 BMRB 15244 CyaYE19KD22K 15235 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15235 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18537827 _Citation.Full_citation . _Citation.Title 'Dynamics, stability and iron-binding activity of frataxin clinical mutants.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 275 _Citation.Journal_issue 14 _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 3680 _Citation.Page_last 3690 _Citation.Year 2008 _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 Ana Correia . R. . 15235 1 2 Chiara Pastore . . . 15235 1 3 Salvatore Adinolfi . . . 15235 1 4 Annalisa Pastore . . . 15235 1 5 Claudio Gomes . M. . 15235 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15235 _Assembly.ID 1 _Assembly.Name hfraW155R _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 . _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 hfraW155R 1 $hfraW155R A . yes native no no . . . 15235 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hfraW155R _Entity.Sf_category entity _Entity.Sf_framecode hfraW155R _Entity.Entry_ID 15235 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hfraW155R _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 ; GAMDETTYERLAEETLDSLA EFFEDLADKPYTFEDYDVSF GSGVLTVKLGGDLGTYVINK QTPNKQIRLSSPSSGPKRYD WTGKNWVYSHDGVSLHELLA AELTKALKTKLDLSSLAYSG KDA ; _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 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 2015-11-26 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 15233 . hfraG130V . . . . . 100.00 123 98.37 98.37 2.20e-79 . . . . 15235 1 2 no BMRB 15234 . hfraD122Y . . . . . 100.00 123 98.37 98.37 3.08e-79 . . . . 15235 1 3 no BMRB 15736 . Full-length_Human_frataxin . . . . . 100.00 187 97.56 99.19 3.79e-79 . . . . 15235 1 4 no BMRB 15906 . Frataxin . . . . . 98.37 121 99.17 99.17 4.24e-79 . . . . 15235 1 5 no BMRB 16581 . Frataxin . . . . . 98.37 121 99.17 99.17 4.24e-79 . . . . 15235 1 6 no BMRB 4342 . Frataxin . . . . . 98.37 122 99.17 99.17 6.48e-79 . . . . 15235 1 7 no PDB 1EKG . "Mature Human Frataxin" . . . . . 100.00 127 97.56 99.19 2.56e-79 . . . . 15235 1 8 no PDB 1LY7 . "The Solution Structure Of The The C-Terminal Domain Of Frataxin, The Protein Responsible For Friedreich Ataxia" . . . . . 97.56 121 99.17 99.17 4.99e-78 . . . . 15235 1 9 no PDB 3S4M . "Crystal Structure Of Wild-Type Human Frataxin" . . . . . 100.00 129 97.56 99.19 4.60e-79 . . . . 15235 1 10 no PDB 3S5D . "Crystal Structure Of Human Frataxin Variant W155a" . . . . . 100.00 129 97.56 99.19 1.48e-79 . . . . 15235 1 11 no PDB 3S5E . "Crystal Structure Of Human Frataxin Variant W155r, One Of The Friedreich's Ataxia Point Mutations" . . . . . 100.00 129 98.37 100.00 1.23e-80 . . . . 15235 1 12 no PDB 3S5F . "Crystal Structure Of Human Frataxin Variant W155f" . . . . . 100.00 129 97.56 99.19 2.79e-79 . . . . 15235 1 13 no GB AAH23633 . "Frataxin [Homo sapiens]" . . . . . 100.00 210 97.56 99.19 5.27e-79 . . . . 15235 1 14 no GB AAH48097 . "Frataxin [Homo sapiens]" . . . . . 100.00 210 97.56 99.19 5.27e-79 . . . . 15235 1 15 no GB ADQ32463 . "frataxin [synthetic construct]" . . . . . 100.00 210 97.56 99.19 5.27e-79 . . . . 15235 1 16 no GB AIC54401 . "FXN, partial [synthetic construct]" . . . . . 100.00 210 97.56 99.19 5.27e-79 . . . . 15235 1 17 no GB AIC62492 . "FXN, partial [synthetic construct]" . . . . . 100.00 210 97.56 99.19 5.27e-79 . . . . 15235 1 18 no REF NP_000135 . "frataxin, mitochondrial isoform 1 preproprotein [Homo sapiens]" . . . . . 100.00 210 97.56 99.19 5.27e-79 . . . . 15235 1 19 no REF XP_001137864 . "PREDICTED: frataxin, mitochondrial [Pan troglodytes]" . . . . . 94.31 238 98.28 98.28 1.99e-73 . . . . 15235 1 20 no REF XP_003824802 . "PREDICTED: frataxin, mitochondrial isoform X1 [Pan paniscus]" . . . . . 100.00 210 97.56 99.19 4.24e-79 . . . . 15235 1 21 no REF XP_004048150 . "PREDICTED: frataxin, mitochondrial isoform 1 [Gorilla gorilla gorilla]" . . . . . 100.00 210 97.56 99.19 6.91e-79 . . . . 15235 1 22 no REF XP_010344443 . "PREDICTED: frataxin, mitochondrial [Saimiri boliviensis boliviensis]" . . . . . 100.00 173 97.56 99.19 1.77e-79 . . . . 15235 1 23 no SP Q16595 . "RecName: Full=Frataxin, mitochondrial; AltName: Full=Friedreich ataxia protein; Short=Fxn; Contains: RecName: Full=Frataxin int" . . . . . 100.00 210 97.56 99.19 5.27e-79 . . . . 15235 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 . GLY . 15235 1 2 . ALA . 15235 1 3 . MET . 15235 1 4 . ASP . 15235 1 5 . GLU . 15235 1 6 . THR . 15235 1 7 . THR . 15235 1 8 . TYR . 15235 1 9 . GLU . 15235 1 10 . ARG . 15235 1 11 . LEU . 15235 1 12 . ALA . 15235 1 13 . GLU . 15235 1 14 . GLU . 15235 1 15 . THR . 15235 1 16 . LEU . 15235 1 17 . ASP . 15235 1 18 . SER . 15235 1 19 . LEU . 15235 1 20 . ALA . 15235 1 21 . GLU . 15235 1 22 . PHE . 15235 1 23 . PHE . 15235 1 24 . GLU . 15235 1 25 . ASP . 15235 1 26 . LEU . 15235 1 27 . ALA . 15235 1 28 . ASP . 15235 1 29 . LYS . 15235 1 30 . PRO . 15235 1 31 . TYR . 15235 1 32 . THR . 15235 1 33 . PHE . 15235 1 34 . GLU . 15235 1 35 . ASP . 15235 1 36 . TYR . 15235 1 37 . ASP . 15235 1 38 . VAL . 15235 1 39 . SER . 15235 1 40 . PHE . 15235 1 41 . GLY . 15235 1 42 . SER . 15235 1 43 . GLY . 15235 1 44 . VAL . 15235 1 45 . LEU . 15235 1 46 . THR . 15235 1 47 . VAL . 15235 1 48 . LYS . 15235 1 49 . LEU . 15235 1 50 . GLY . 15235 1 51 . GLY . 15235 1 52 . ASP . 15235 1 53 . LEU . 15235 1 54 . GLY . 15235 1 55 . THR . 15235 1 56 . TYR . 15235 1 57 . VAL . 15235 1 58 . ILE . 15235 1 59 . ASN . 15235 1 60 . LYS . 15235 1 61 . GLN . 15235 1 62 . THR . 15235 1 63 . PRO . 15235 1 64 . ASN . 15235 1 65 . LYS . 15235 1 66 . GLN . 15235 1 67 . ILE . 15235 1 68 . ARG . 15235 1 69 . LEU . 15235 1 70 . SER . 15235 1 71 . SER . 15235 1 72 . PRO . 15235 1 73 . SER . 15235 1 74 . SER . 15235 1 75 . GLY . 15235 1 76 . PRO . 15235 1 77 . LYS . 15235 1 78 . ARG . 15235 1 79 . TYR . 15235 1 80 . ASP . 15235 1 81 . TRP . 15235 1 82 . THR . 15235 1 83 . GLY . 15235 1 84 . LYS . 15235 1 85 . ASN . 15235 1 86 . TRP . 15235 1 87 . VAL . 15235 1 88 . TYR . 15235 1 89 . SER . 15235 1 90 . HIS . 15235 1 91 . ASP . 15235 1 92 . GLY . 15235 1 93 . VAL . 15235 1 94 . SER . 15235 1 95 . LEU . 15235 1 96 . HIS . 15235 1 97 . GLU . 15235 1 98 . LEU . 15235 1 99 . LEU . 15235 1 100 . ALA . 15235 1 101 . ALA . 15235 1 102 . GLU . 15235 1 103 . LEU . 15235 1 104 . THR . 15235 1 105 . LYS . 15235 1 106 . ALA . 15235 1 107 . LEU . 15235 1 108 . LYS . 15235 1 109 . THR . 15235 1 110 . LYS . 15235 1 111 . LEU . 15235 1 112 . ASP . 15235 1 113 . LEU . 15235 1 114 . SER . 15235 1 115 . SER . 15235 1 116 . LEU . 15235 1 117 . ALA . 15235 1 118 . TYR . 15235 1 119 . SER . 15235 1 120 . GLY . 15235 1 121 . LYS . 15235 1 122 . ASP . 15235 1 123 . ALA . 15235 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 . GLY 1 1 15235 1 . ALA 2 2 15235 1 . MET 3 3 15235 1 . ASP 4 4 15235 1 . GLU 5 5 15235 1 . THR 6 6 15235 1 . THR 7 7 15235 1 . TYR 8 8 15235 1 . GLU 9 9 15235 1 . ARG 10 10 15235 1 . LEU 11 11 15235 1 . ALA 12 12 15235 1 . GLU 13 13 15235 1 . GLU 14 14 15235 1 . THR 15 15 15235 1 . LEU 16 16 15235 1 . ASP 17 17 15235 1 . SER 18 18 15235 1 . LEU 19 19 15235 1 . ALA 20 20 15235 1 . GLU 21 21 15235 1 . PHE 22 22 15235 1 . PHE 23 23 15235 1 . GLU 24 24 15235 1 . ASP 25 25 15235 1 . LEU 26 26 15235 1 . ALA 27 27 15235 1 . ASP 28 28 15235 1 . LYS 29 29 15235 1 . PRO 30 30 15235 1 . TYR 31 31 15235 1 . THR 32 32 15235 1 . PHE 33 33 15235 1 . GLU 34 34 15235 1 . ASP 35 35 15235 1 . TYR 36 36 15235 1 . ASP 37 37 15235 1 . VAL 38 38 15235 1 . SER 39 39 15235 1 . PHE 40 40 15235 1 . GLY 41 41 15235 1 . SER 42 42 15235 1 . GLY 43 43 15235 1 . VAL 44 44 15235 1 . LEU 45 45 15235 1 . THR 46 46 15235 1 . VAL 47 47 15235 1 . LYS 48 48 15235 1 . LEU 49 49 15235 1 . GLY 50 50 15235 1 . GLY 51 51 15235 1 . ASP 52 52 15235 1 . LEU 53 53 15235 1 . GLY 54 54 15235 1 . THR 55 55 15235 1 . TYR 56 56 15235 1 . VAL 57 57 15235 1 . ILE 58 58 15235 1 . ASN 59 59 15235 1 . LYS 60 60 15235 1 . GLN 61 61 15235 1 . THR 62 62 15235 1 . PRO 63 63 15235 1 . ASN 64 64 15235 1 . LYS 65 65 15235 1 . GLN 66 66 15235 1 . ILE 67 67 15235 1 . ARG 68 68 15235 1 . LEU 69 69 15235 1 . SER 70 70 15235 1 . SER 71 71 15235 1 . PRO 72 72 15235 1 . SER 73 73 15235 1 . SER 74 74 15235 1 . GLY 75 75 15235 1 . PRO 76 76 15235 1 . LYS 77 77 15235 1 . ARG 78 78 15235 1 . TYR 79 79 15235 1 . ASP 80 80 15235 1 . TRP 81 81 15235 1 . THR 82 82 15235 1 . GLY 83 83 15235 1 . LYS 84 84 15235 1 . ASN 85 85 15235 1 . TRP 86 86 15235 1 . VAL 87 87 15235 1 . TYR 88 88 15235 1 . SER 89 89 15235 1 . HIS 90 90 15235 1 . ASP 91 91 15235 1 . GLY 92 92 15235 1 . VAL 93 93 15235 1 . SER 94 94 15235 1 . LEU 95 95 15235 1 . HIS 96 96 15235 1 . GLU 97 97 15235 1 . LEU 98 98 15235 1 . LEU 99 99 15235 1 . ALA 100 100 15235 1 . ALA 101 101 15235 1 . GLU 102 102 15235 1 . LEU 103 103 15235 1 . THR 104 104 15235 1 . LYS 105 105 15235 1 . ALA 106 106 15235 1 . LEU 107 107 15235 1 . LYS 108 108 15235 1 . THR 109 109 15235 1 . LYS 110 110 15235 1 . LEU 111 111 15235 1 . ASP 112 112 15235 1 . LEU 113 113 15235 1 . SER 114 114 15235 1 . SER 115 115 15235 1 . LEU 116 116 15235 1 . ALA 117 117 15235 1 . TYR 118 118 15235 1 . SER 119 119 15235 1 . GLY 120 120 15235 1 . LYS 121 121 15235 1 . ASP 122 122 15235 1 . ALA 123 123 15235 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 15235 _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 $hfraW155R . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15235 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 15235 _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 $hfraW155R . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 15235 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15235 _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 hfraW155R '[U-98% 15N]' . . 1 $hfraW155R . . 0.48 . . mM . . . . 15235 1 2 NaP . . . . . . . 20 . . mM . . . . 15235 1 3 NaCl . . . . . . . 50 . . mM . . . . 15235 1 4 DTT . . . . . . . 2 . . mM . . . . 15235 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15235 _Sample_condition_list.ID 1 _Sample_condition_list.Details '0.48mM sample in NaP 20mM, NaCl 50mM, DTT 2mM, pH 7' 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 7 . pH 15235 1 temperature 298 . K 15235 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 15235 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 15235 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15235 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15235 _Software.ID 2 _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' . . 15235 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15235 2 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 15235 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 15235 _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 Varian INOVA . 600 . . . 15235 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 15235 _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 . . . . . . . . . . . . . . . . 15235 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15235 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15235 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 15235 _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 4.773 internal direct 1.000000000 . . . . . . . . . 15235 1 N 15 water protons . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15235 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 15235 _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' . . . 15235 1 2 '3D 1H-15N NOESY' . . . 15235 1 3 '3D 1H-15N TOCSY' . . . 15235 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 4 4 ASP H H 1 7.970 0.01 . 1 . . . . 91 ASP HN . 15235 1 2 . 1 1 4 4 ASP N N 15 122.073 0.07 . 1 . . . . 91 ASP N . 15235 1 3 . 1 1 5 5 GLU H H 1 8.872 0.01 . 1 . . . . 92 GLU HN . 15235 1 4 . 1 1 5 5 GLU N N 15 119.998 0.07 . 1 . . . . 92 GLU N . 15235 1 5 . 1 1 6 6 THR H H 1 8.214 0.01 . 1 . . . . 93 THR HN . 15235 1 6 . 1 1 6 6 THR N N 15 114.490 0.07 . 1 . . . . 93 THR N . 15235 1 7 . 1 1 7 7 THR H H 1 8.400 0.01 . 1 . . . . 94 THR HN . 15235 1 8 . 1 1 7 7 THR N N 15 120.117 0.07 . 1 . . . . 94 THR N . 15235 1 9 . 1 1 8 8 TYR H H 1 8.205 0.01 . 1 . . . . 95 TYR HN . 15235 1 10 . 1 1 8 8 TYR N N 15 120.919 0.07 . 1 . . . . 95 TYR N . 15235 1 11 . 1 1 9 9 GLU H H 1 8.209 0.01 . 1 . . . . 96 GLU HN . 15235 1 12 . 1 1 9 9 GLU N N 15 118.281 0.07 . 1 . . . . 96 GLU N . 15235 1 13 . 1 1 10 10 ARG H H 1 7.625 0.01 . 1 . . . . 97 ARG HN . 15235 1 14 . 1 1 10 10 ARG N N 15 120.801 0.07 . 1 . . . . 97 ARG N . 15235 1 15 . 1 1 11 11 LEU H H 1 8.144 0.01 . 1 . . . . 98 LEU HN . 15235 1 16 . 1 1 11 11 LEU N N 15 119.043 0.07 . 1 . . . . 98 LEU N . 15235 1 17 . 1 1 12 12 ALA H H 1 9.223 0.01 . 1 . . . . 99 ALA HN . 15235 1 18 . 1 1 12 12 ALA N N 15 124.304 0.07 . 1 . . . . 99 ALA N . 15235 1 19 . 1 1 13 13 GLU H H 1 8.093 0.01 . 1 . . . . 100 GLU HN . 15235 1 20 . 1 1 13 13 GLU N N 15 118.321 0.07 . 1 . . . . 100 GLU N . 15235 1 21 . 1 1 14 14 GLU H H 1 8.462 0.01 . 1 . . . . 101 GLU HN . 15235 1 22 . 1 1 14 14 GLU N N 15 117.969 0.07 . 1 . . . . 101 GLU N . 15235 1 23 . 1 1 15 15 THR H H 1 8.272 0.01 . 1 . . . . 102 THR HN . 15235 1 24 . 1 1 15 15 THR N N 15 115.946 0.07 . 1 . . . . 102 THR N . 15235 1 25 . 1 1 16 16 LEU H H 1 8.479 0.01 . 1 . . . . 103 LEU HN . 15235 1 26 . 1 1 16 16 LEU N N 15 122.949 0.07 . 1 . . . . 103 LEU N . 15235 1 27 . 1 1 17 17 ASP H H 1 8.995 0.01 . 1 . . . . 104 ASP HN . 15235 1 28 . 1 1 17 17 ASP N N 15 120.449 0.07 . 1 . . . . 104 ASP N . 15235 1 29 . 1 1 18 18 SER H H 1 7.286 0.01 . 1 . . . . 105 SER HN . 15235 1 30 . 1 1 18 18 SER N N 15 112.188 0.07 . 1 . . . . 105 SER N . 15235 1 31 . 1 1 19 19 LEU H H 1 7.515 0.01 . 1 . . . . 106 LEU HN . 15235 1 32 . 1 1 19 19 LEU N N 15 118.985 0.07 . 1 . . . . 106 LEU N . 15235 1 33 . 1 1 20 20 ALA H H 1 8.896 0.01 . 1 . . . . 107 ALA HN . 15235 1 34 . 1 1 20 20 ALA N N 15 122.578 0.07 . 1 . . . . 107 ALA N . 15235 1 35 . 1 1 21 21 GLU H H 1 7.795 0.01 . 1 . . . . 108 GLU HN . 15235 1 36 . 1 1 21 21 GLU N N 15 117.578 0.07 . 1 . . . . 108 GLU N . 15235 1 37 . 1 1 22 22 PHE H H 1 7.648 0.01 . 1 . . . . 109 PHE HN . 15235 1 38 . 1 1 22 22 PHE N N 15 120.938 0.07 . 1 . . . . 109 PHE N . 15235 1 39 . 1 1 23 23 PHE H H 1 8.783 0.01 . 1 . . . . 110 PHE HN . 15235 1 40 . 1 1 23 23 PHE N N 15 116.836 0.07 . 1 . . . . 110 PHE N . 15235 1 41 . 1 1 24 24 GLU H H 1 9.237 0.01 . 1 . . . . 111 GLU HN . 15235 1 42 . 1 1 24 24 GLU N N 15 124.622 0.07 . 1 . . . . 111 GLU N . 15235 1 43 . 1 1 25 25 ASP H H 1 7.724 0.01 . 1 . . . . 112 ASP HN . 15235 1 44 . 1 1 25 25 ASP N N 15 120.117 0.07 . 1 . . . . 112 ASP N . 15235 1 45 . 1 1 26 26 LEU H H 1 7.231 0.01 . 1 . . . . 113 LEU HN . 15235 1 46 . 1 1 26 26 LEU N N 15 115.781 0.07 . 1 . . . . 113 LEU N . 15235 1 47 . 1 1 27 27 ALA H H 1 7.228 0.01 . 1 . . . . 114 ALA HN . 15235 1 48 . 1 1 27 27 ALA N N 15 120.391 0.07 . 1 . . . . 114 ALA N . 15235 1 49 . 1 1 28 28 ASP H H 1 7.570 0.01 . 1 . . . . 115 ASP HN . 15235 1 50 . 1 1 28 28 ASP N N 15 113.848 0.07 . 1 . . . . 115 ASP N . 15235 1 51 . 1 1 29 29 LYS H H 1 7.016 0.01 . 1 . . . . 116 LYS HN . 15235 1 52 . 1 1 29 29 LYS N N 15 118.496 0.07 . 1 . . . . 116 LYS N . 15235 1 53 . 1 1 31 31 TYR H H 1 5.885 0.01 . 1 . . . . 118 TYR HN . 15235 1 54 . 1 1 31 31 TYR N N 15 110.004 0.07 . 1 . . . . 118 TYR N . 15235 1 55 . 1 1 32 32 THR H H 1 6.883 0.01 . 1 . . . . 119 THR HN . 15235 1 56 . 1 1 32 32 THR N N 15 112.813 0.07 . 1 . . . . 119 THR N . 15235 1 57 . 1 1 33 33 PHE H H 1 8.963 0.01 . 1 . . . . 120 PHE HN . 15235 1 58 . 1 1 33 33 PHE N N 15 124.050 0.07 . 1 . . . . 120 PHE N . 15235 1 59 . 1 1 34 34 GLU H H 1 9.285 0.01 . 1 . . . . 121 GLU HN . 15235 1 60 . 1 1 34 34 GLU N N 15 120.390 0.07 . 1 . . . . 121 GLU N . 15235 1 61 . 1 1 35 35 ASP H H 1 9.200 0.01 . 1 . . . . 122 ASP HN . 15235 1 62 . 1 1 35 35 ASP N N 15 114.063 0.07 . 1 . . . . 122 ASP N . 15235 1 63 . 1 1 36 36 TYR H H 1 7.317 0.01 . 1 . . . . 123 TYR HN . 15235 1 64 . 1 1 36 36 TYR N N 15 122.442 0.07 . 1 . . . . 123 TYR N . 15235 1 65 . 1 1 37 37 ASP H H 1 8.773 0.01 . 1 . . . . 124 ASP HN . 15235 1 66 . 1 1 37 37 ASP N N 15 128.535 0.07 . 1 . . . . 124 ASP N . 15235 1 67 . 1 1 38 38 VAL H H 1 8.199 0.01 . 1 . . . . 125 VAL HN . 15235 1 68 . 1 1 38 38 VAL N N 15 124.063 0.07 . 1 . . . . 125 VAL N . 15235 1 69 . 1 1 39 39 SER H H 1 8.906 0.01 . 1 . . . . 126 SER HN . 15235 1 70 . 1 1 39 39 SER N N 15 121.485 0.07 . 1 . . . . 126 SER N . 15235 1 71 . 1 1 40 40 PHE H H 1 9.017 0.01 . 1 . . . . 127 PHE HN . 15235 1 72 . 1 1 40 40 PHE N N 15 126.510 0.07 . 1 . . . . 127 PHE N . 15235 1 73 . 1 1 41 41 GLY H H 1 8.127 0.01 . 1 . . . . 128 GLY HN . 15235 1 74 . 1 1 41 41 GLY N N 15 114.864 0.07 . 1 . . . . 128 GLY N . 15235 1 75 . 1 1 43 43 GLY H H 1 8.770 0.01 . 1 . . . . 130 GLY HN . 15235 1 76 . 1 1 43 43 GLY N N 15 106.719 0.07 . 1 . . . . 130 GLY N . 15235 1 77 . 1 1 44 44 VAL H H 1 7.652 0.01 . 1 . . . . 131 VAL HN . 15235 1 78 . 1 1 44 44 VAL N N 15 118.750 0.07 . 1 . . . . 131 VAL N . 15235 1 79 . 1 1 45 45 LEU H H 1 9.508 0.01 . 1 . . . . 132 LEU HN . 15235 1 80 . 1 1 45 45 LEU N N 15 132.811 0.07 . 1 . . . . 132 LEU N . 15235 1 81 . 1 1 46 46 THR H H 1 9.334 0.01 . 1 . . . . 133 THR HN . 15235 1 82 . 1 1 46 46 THR N N 15 125.293 0.07 . 1 . . . . 133 THR N . 15235 1 83 . 1 1 47 47 VAL H H 1 9.180 0.01 . 1 . . . . 134 VAL HN . 15235 1 84 . 1 1 47 47 VAL N N 15 127.735 0.07 . 1 . . . . 134 VAL N . 15235 1 85 . 1 1 48 48 LYS H H 1 8.893 0.01 . 1 . . . . 135 LYS HN . 15235 1 86 . 1 1 48 48 LYS N N 15 130.391 0.07 . 1 . . . . 135 LYS N . 15235 1 87 . 1 1 49 49 LEU H H 1 8.454 0.01 . 1 . . . . 136 LEU HN . 15235 1 88 . 1 1 49 49 LEU N N 15 123.794 0.07 . 1 . . . . 136 LEU N . 15235 1 89 . 1 1 50 50 GLY H H 1 7.529 0.01 . 1 . . . . 137 GLY HN . 15235 1 90 . 1 1 50 50 GLY N N 15 102.832 0.07 . 1 . . . . 137 GLY N . 15235 1 91 . 1 1 51 51 GLY H H 1 9.163 0.01 . 1 . . . . 138 GLY HN . 15235 1 92 . 1 1 51 51 GLY N N 15 107.324 0.07 . 1 . . . . 138 GLY N . 15235 1 93 . 1 1 54 54 GLY H H 1 8.024 0.01 . 1 . . . . 141 GLY HN . 15235 1 94 . 1 1 54 54 GLY N N 15 105.117 0.07 . 1 . . . . 141 GLY N . 15235 1 95 . 1 1 55 55 THR H H 1 7.929 0.01 . 1 . . . . 142 THR HN . 15235 1 96 . 1 1 55 55 THR N N 15 114.434 0.07 . 1 . . . . 142 THR N . 15235 1 97 . 1 1 57 57 VAL H H 1 7.959 0.01 . 1 . . . . 144 VAL HN . 15235 1 98 . 1 1 57 57 VAL N N 15 119.180 0.07 . 1 . . . . 144 VAL N . 15235 1 99 . 1 1 58 58 ILE H H 1 9.693 0.01 . 1 . . . . 145 ILE HN . 15235 1 100 . 1 1 58 58 ILE N N 15 130.684 0.07 . 1 . . . . 145 ILE N . 15235 1 101 . 1 1 59 59 ASN H H 1 9.468 0.01 . 1 . . . . 146 ASN HN . 15235 1 102 . 1 1 59 59 ASN N N 15 121.462 0.07 . 1 . . . . 146 ASN N . 15235 1 103 . 1 1 60 60 LYS H H 1 8.392 0.01 . 1 . . . . 147 LYS HN . 15235 1 104 . 1 1 60 60 LYS N N 15 121.716 0.07 . 1 . . . . 147 LYS N . 15235 1 105 . 1 1 64 64 ASN H H 1 7.009 0.01 . 1 . . . . 151 ASN HN . 15235 1 106 . 1 1 64 64 ASN N N 15 109.956 0.07 . 1 . . . . 151 ASN N . 15235 1 107 . 1 1 65 65 LYS H H 1 7.932 0.01 . 1 . . . . 152 LYS HN . 15235 1 108 . 1 1 65 65 LYS N N 15 116.875 0.07 . 1 . . . . 152 LYS N . 15235 1 109 . 1 1 66 66 GLN H H 1 7.193 0.01 . 1 . . . . 153 GLN HN . 15235 1 110 . 1 1 66 66 GLN N N 15 111.902 0.07 . 1 . . . . 153 GLN N . 15235 1 111 . 1 1 67 67 ILE H H 1 8.487 0.01 . 1 . . . . 154 ILE HN . 15235 1 112 . 1 1 67 67 ILE N N 15 123.776 0.07 . 1 . . . . 154 ILE N . 15235 1 113 . 1 1 68 68 ARG H H 1 9.295 0.01 . 1 . . . . 155 ARG HN . 15235 1 114 . 1 1 68 68 ARG N N 15 129.438 0.07 . 1 . . . . 155 ARG N . 15235 1 115 . 1 1 70 70 SER H H 1 9.358 0.01 . 1 . . . . 157 SER HN . 15235 1 116 . 1 1 70 70 SER N N 15 120.723 0.07 . 1 . . . . 157 SER N . 15235 1 117 . 1 1 71 71 SER H H 1 7.377 0.01 . 1 . . . . 158 SER HN . 15235 1 118 . 1 1 71 71 SER N N 15 120.873 0.07 . 1 . . . . 158 SER N . 15235 1 119 . 1 1 73 73 SER H H 1 7.860 0.01 . 1 . . . . 160 SER HN . 15235 1 120 . 1 1 73 73 SER N N 15 112.715 0.07 . 1 . . . . 160 SER N . 15235 1 121 . 1 1 74 74 SER H H 1 8.192 0.01 . 1 . . . . 161 SER HN . 15235 1 122 . 1 1 74 74 SER N N 15 113.896 0.07 . 1 . . . . 161 SER N . 15235 1 123 . 1 1 75 75 GLY H H 1 7.874 0.01 . 1 . . . . 162 GLY HN . 15235 1 124 . 1 1 75 75 GLY N N 15 112.031 0.07 . 1 . . . . 162 GLY N . 15235 1 125 . 1 1 77 77 LYS H H 1 9.043 0.01 . 1 . . . . 164 LYS HN . 15235 1 126 . 1 1 77 77 LYS N N 15 122.051 0.07 . 1 . . . . 164 LYS N . 15235 1 127 . 1 1 78 78 ARG H H 1 9.006 0.01 . 1 . . . . 165 ARG HN . 15235 1 128 . 1 1 78 78 ARG N N 15 126.829 0.07 . 1 . . . . 165 ARG N . 15235 1 129 . 1 1 79 79 TYR H H 1 9.552 0.01 . 1 . . . . 166 TYR HN . 15235 1 130 . 1 1 79 79 TYR N N 15 121.101 0.07 . 1 . . . . 166 TYR N . 15235 1 131 . 1 1 80 80 ASP H H 1 8.977 0.01 . 1 . . . . 167 ASP HN . 15235 1 132 . 1 1 80 80 ASP N N 15 121.356 0.07 . 1 . . . . 167 ASP N . 15235 1 133 . 1 1 81 81 TRP H H 1 9.367 0.01 . 1 . . . . 168 TRP HN . 15235 1 134 . 1 1 81 81 TRP HE1 H 1 10.192 0.01 . 1 . . . . 168 TRP HE1 . 15235 1 135 . 1 1 81 81 TRP N N 15 122.544 0.07 . 1 . . . . 168 TRP N . 15235 1 136 . 1 1 81 81 TRP NE1 N 15 127.774 0.07 . 1 . . . . 168 TRP NE1 . 15235 1 137 . 1 1 83 83 GLY H H 1 8.557 0.01 . 1 . . . . 170 GLY HN . 15235 1 138 . 1 1 83 83 GLY N N 15 113.872 0.07 . 1 . . . . 170 GLY N . 15235 1 139 . 1 1 84 84 LYS H H 1 6.718 0.01 . 1 . . . . 171 LYS HN . 15235 1 140 . 1 1 84 84 LYS N N 15 114.466 0.07 . 1 . . . . 171 LYS N . 15235 1 141 . 1 1 85 85 ASN H H 1 6.612 0.01 . 1 . . . . 172 ASN HN . 15235 1 142 . 1 1 85 85 ASN N N 15 116.293 0.07 . 1 . . . . 172 ASN N . 15235 1 143 . 1 1 86 86 TRP H H 1 8.922 0.01 . 1 . . . . 173 TRP HN . 15235 1 144 . 1 1 86 86 TRP HE1 H 1 9.956 0.01 . 1 . . . . 173 TRP HE1 . 15235 1 145 . 1 1 86 86 TRP N N 15 119.165 0.07 . 1 . . . . 173 TRP N . 15235 1 146 . 1 1 86 86 TRP NE1 N 15 129.374 0.07 . 1 . . . . 173 TRP NE1 . 15235 1 147 . 1 1 87 87 VAL H H 1 9.577 0.01 . 1 . . . . 174 VAL HN . 15235 1 148 . 1 1 87 87 VAL N N 15 121.406 0.07 . 1 . . . . 174 VAL N . 15235 1 149 . 1 1 89 89 SER H H 1 9.310 0.01 . 1 . . . . 176 SER HN . 15235 1 150 . 1 1 89 89 SER N N 15 126.739 0.07 . 1 . . . . 176 SER N . 15235 1 151 . 1 1 90 90 HIS H H 1 5.949 0.01 . 1 . . . . 177 HIS HN . 15235 1 152 . 1 1 90 90 HIS N N 15 116.175 0.07 . 1 . . . . 177 HIS N . 15235 1 153 . 1 1 91 91 ASP H H 1 6.790 0.01 . 1 . . . . 178 ASP HN . 15235 1 154 . 1 1 91 91 ASP N N 15 112.910 0.07 . 1 . . . . 178 ASP N . 15235 1 155 . 1 1 92 92 GLY H H 1 8.636 0.01 . 1 . . . . 179 GLY HN . 15235 1 156 . 1 1 92 92 GLY N N 15 109.649 0.07 . 1 . . . . 179 GLY N . 15235 1 157 . 1 1 93 93 VAL H H 1 8.674 0.01 . 1 . . . . 180 VAL HN . 15235 1 158 . 1 1 93 93 VAL N N 15 124.473 0.07 . 1 . . . . 180 VAL N . 15235 1 159 . 1 1 94 94 SER H H 1 9.235 0.01 . 1 . . . . 181 SER HN . 15235 1 160 . 1 1 94 94 SER N N 15 127.305 0.07 . 1 . . . . 181 SER N . 15235 1 161 . 1 1 95 95 LEU H H 1 8.291 0.01 . 1 . . . . 182 LEU HN . 15235 1 162 . 1 1 95 95 LEU N N 15 124.297 0.07 . 1 . . . . 182 LEU N . 15235 1 163 . 1 1 96 96 HIS H H 1 7.611 0.01 . 1 . . . . 183 HIS HN . 15235 1 164 . 1 1 96 96 HIS N N 15 115.117 0.07 . 1 . . . . 183 HIS N . 15235 1 165 . 1 1 97 97 GLU H H 1 8.277 0.01 . 1 . . . . 184 GLU HN . 15235 1 166 . 1 1 97 97 GLU N N 15 122.578 0.07 . 1 . . . . 184 GLU N . 15235 1 167 . 1 1 98 98 LEU H H 1 8.427 0.01 . 1 . . . . 185 LEU HN . 15235 1 168 . 1 1 98 98 LEU N N 15 123.867 0.07 . 1 . . . . 185 LEU N . 15235 1 169 . 1 1 99 99 LEU H H 1 8.137 0.01 . 1 . . . . 186 LEU HN . 15235 1 170 . 1 1 99 99 LEU N N 15 117.305 0.07 . 1 . . . . 186 LEU N . 15235 1 171 . 1 1 100 100 ALA H H 1 7.983 0.01 . 1 . . . . 187 ALA HN . 15235 1 172 . 1 1 100 100 ALA N N 15 119.414 0.07 . 1 . . . . 187 ALA N . 15235 1 173 . 1 1 101 101 ALA H H 1 7.970 0.01 . 1 . . . . 188 ALA HN . 15235 1 174 . 1 1 101 101 ALA N N 15 121.854 0.07 . 1 . . . . 188 ALA N . 15235 1 175 . 1 1 102 102 GLU H H 1 8.869 0.01 . 1 . . . . 189 GLU HN . 15235 1 176 . 1 1 102 102 GLU N N 15 117.031 0.07 . 1 . . . . 189 GLU N . 15235 1 177 . 1 1 103 103 LEU H H 1 9.270 0.01 . 1 . . . . 190 LEU HN . 15235 1 178 . 1 1 103 103 LEU N N 15 120.225 0.07 . 1 . . . . 190 LEU N . 15235 1 179 . 1 1 104 104 THR H H 1 7.953 0.01 . 1 . . . . 191 THR HN . 15235 1 180 . 1 1 104 104 THR N N 15 117.578 0.07 . 1 . . . . 191 THR N . 15235 1 181 . 1 1 105 105 LYS H H 1 7.071 0.01 . 1 . . . . 192 LYS HN . 15235 1 182 . 1 1 105 105 LYS N N 15 119.434 0.07 . 1 . . . . 192 LYS N . 15235 1 183 . 1 1 106 106 ALA H H 1 8.253 0.01 . 1 . . . . 193 ALA HN . 15235 1 184 . 1 1 106 106 ALA N N 15 120.078 0.07 . 1 . . . . 193 ALA N . 15235 1 185 . 1 1 107 107 LEU H H 1 8.664 0.01 . 1 . . . . 194 LEU HN . 15235 1 186 . 1 1 107 107 LEU N N 15 112.266 0.07 . 1 . . . . 194 LEU N . 15235 1 187 . 1 1 108 108 LYS H H 1 7.488 0.01 . 1 . . . . 195 LYS HN . 15235 1 188 . 1 1 108 108 LYS N N 15 115.586 0.07 . 1 . . . . 195 LYS N . 15235 1 189 . 1 1 109 109 THR H H 1 7.361 0.01 . 1 . . . . 196 THR HN . 15235 1 190 . 1 1 109 109 THR N N 15 113.614 0.07 . 1 . . . . 196 THR N . 15235 1 191 . 1 1 111 111 LEU H H 1 8.055 0.01 . 1 . . . . 198 LEU HN . 15235 1 192 . 1 1 111 111 LEU N N 15 130.371 0.07 . 1 . . . . 198 LEU N . 15235 1 193 . 1 1 112 112 ASP H H 1 8.336 0.01 . 1 . . . . 199 ASP HN . 15235 1 194 . 1 1 112 112 ASP N N 15 123.360 0.07 . 1 . . . . 199 ASP N . 15235 1 195 . 1 1 113 113 LEU H H 1 8.135 0.01 . 1 . . . . 200 LEU HN . 15235 1 196 . 1 1 113 113 LEU N N 15 128.653 0.07 . 1 . . . . 200 LEU N . 15235 1 197 . 1 1 114 114 SER H H 1 8.342 0.01 . 1 . . . . 201 SER HN . 15235 1 198 . 1 1 114 114 SER N N 15 114.492 0.07 . 1 . . . . 201 SER N . 15235 1 199 . 1 1 115 115 SER H H 1 8.272 0.01 . 1 . . . . 202 SER HN . 15235 1 200 . 1 1 115 115 SER N N 15 115.740 0.07 . 1 . . . . 202 SER N . 15235 1 201 . 1 1 116 116 LEU H H 1 7.002 0.01 . 1 . . . . 203 LEU HN . 15235 1 202 . 1 1 116 116 LEU N N 15 121.836 0.07 . 1 . . . . 203 LEU N . 15235 1 203 . 1 1 117 117 ALA H H 1 7.983 0.01 . 1 . . . . 204 ALA HN . 15235 1 204 . 1 1 117 117 ALA N N 15 121.992 0.07 . 1 . . . . 204 ALA N . 15235 1 205 . 1 1 118 118 TYR H H 1 8.427 0.01 . 1 . . . . 205 TYR HN . 15235 1 206 . 1 1 118 118 TYR N N 15 113.445 0.07 . 1 . . . . 205 TYR N . 15235 1 207 . 1 1 119 119 SER H H 1 7.512 0.01 . 1 . . . . 206 SER HN . 15235 1 208 . 1 1 119 119 SER N N 15 110.879 0.07 . 1 . . . . 206 SER N . 15235 1 209 . 1 1 120 120 GLY H H 1 8.879 0.01 . 1 . . . . 207 GLY HN . 15235 1 210 . 1 1 120 120 GLY N N 15 111.953 0.07 . 1 . . . . 207 GLY N . 15235 1 211 . 1 1 122 122 ASP H H 1 8.623 0.01 . 1 . . . . 209 ASP HN . 15235 1 212 . 1 1 122 122 ASP N N 15 122.715 0.07 . 1 . . . . 209 ASP N . 15235 1 stop_ save_