data_51269 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51269 _Entry.Title ; Chemical shift assignment of WT myristoylated Hisactophilin at pH 6.2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-12 _Entry.Accession_date 2022-01-12 _Entry.Last_release_date 2022-01-12 _Entry.Original_release_date 2022-01-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Duncan MacKenzie . W.S. . 0000-0003-1064-9682 51269 2 Christopher Leo . A. . . 51269 3 Travis Ko . . . . 51269 4 Purnak Shah . . . . 51269 5 Mikaela Ney . Q. . . 51269 6 Martin Smith . T.J. . . 51269 7 Elizabeth Meiering . M. . 0000-0002-2101-196X 51269 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51269 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 94 51269 '1H chemical shifts' 94 51269 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 . . 2022-06-24 . original BMRB . 51269 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51270 'Chemical shift assignment of WT myristoylated Hisactophilin at pH 6.2' 51269 BMRB 51271 'Chemical shift assignment of WT non-myristoylated Hisactophilin at pH 7.7' 51269 BMRB 51272 'Chemical shift assignment of I85L myristoylated Hisactophilin at pH 7.7' 51269 BMRB 51273 'Chemical shift assignment of I85L non-myristoylated Hisactophilin at pH 7.7' 51269 BMRB 51274 'Chemical shift assignment of LLLL myristoylated Hisactophilin at pH 7.7' 51269 BMRB 51275 'Chemical shift assignment of LLL non-myristoylated Hisactophilin at pH 7.7' 51269 BMRB 51276 'Chemical shift assignment of LLL non-myristoylated Hisactophilin at pH 6.2' 51269 BMRB 51277 'Chemical shift assignment of LLL myristoylated Hisactophilin at pH 6.2' 51269 BMRB 51278 'Chemical shift assignment of I85L non-myristoylated Hisactophilin at pH 6.2' 51269 BMRB 51279 'Chemical shift assignment of I85L myristoylated Hisactophilin at pH 6.2' 51269 BMRB 51280 'Chemical shift assignment of WT non-myristoylated Hisactophilin at pH 6.2' 51269 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51269 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35737838 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A fine balance of hydrophobic-electrostatic communication pathways in a pH-switching protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 119 _Citation.Journal_issue 26 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2119686119 _Citation.Page_last e2119686119 _Citation.Year 2022 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Duncan MacKenzie . W.S. . . 51269 1 2 Anna Schaefer . . . . 51269 1 3 Julia Steckner . . . . 51269 1 4 Christopher Leo . A. . . 51269 1 5 Dalia Naser . . . . 51269 1 6 Eforsini Artikis . . . . 51269 1 7 Aron Broom . . . . 51269 1 8 Travis Ko . . . . 51269 1 9 Purnak Shah . . . . 51269 1 10 Mikaela Ney . Q. . . 51269 1 11 Elisa Tran . . . . 51269 1 12 Martin Smith . T.J. . . 51269 1 13 Brian Fuglestad . . . . 51269 1 14 'A Josh' Wand . . . . 51269 1 15 Charles Brooks . L. III . 51269 1 16 Elizabeth Meiering . M. . . 51269 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Allostery 51269 1 'NMR temperature dependence' 51269 1 'hydrophobic-electrostatic coupling' 51269 1 myristoylation 51269 1 'pH dependence' 51269 1 switch 51269 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51269 _Assembly.ID 1 _Assembly.Name 'WT myritoylated hisactophilin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'WT myritoylated hisactophilin' 1 $entity_1 . . yes native no no . . . 51269 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51269 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MGNRAFKSHHGHFLSAEGEA VKTHHGHHDHHTHFHVENHG GKVALKTHCGKYLSIGDHKQ VYLSHHLHGDHSLFHLEHHG GKVSIKGHHHHYISADHHGH VSTKEHHDHDTTFEEIII ; _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 118 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'actin binding' 51269 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 . 51269 1 2 . GLY . 51269 1 3 . ASN . 51269 1 4 . ARG . 51269 1 5 . ALA . 51269 1 6 . PHE . 51269 1 7 . LYS . 51269 1 8 . SER . 51269 1 9 . HIS . 51269 1 10 . HIS . 51269 1 11 . GLY . 51269 1 12 . HIS . 51269 1 13 . PHE . 51269 1 14 . LEU . 51269 1 15 . SER . 51269 1 16 . ALA . 51269 1 17 . GLU . 51269 1 18 . GLY . 51269 1 19 . GLU . 51269 1 20 . ALA . 51269 1 21 . VAL . 51269 1 22 . LYS . 51269 1 23 . THR . 51269 1 24 . HIS . 51269 1 25 . HIS . 51269 1 26 . GLY . 51269 1 27 . HIS . 51269 1 28 . HIS . 51269 1 29 . ASP . 51269 1 30 . HIS . 51269 1 31 . HIS . 51269 1 32 . THR . 51269 1 33 . HIS . 51269 1 34 . PHE . 51269 1 35 . HIS . 51269 1 36 . VAL . 51269 1 37 . GLU . 51269 1 38 . ASN . 51269 1 39 . HIS . 51269 1 40 . GLY . 51269 1 41 . GLY . 51269 1 42 . LYS . 51269 1 43 . VAL . 51269 1 44 . ALA . 51269 1 45 . LEU . 51269 1 46 . LYS . 51269 1 47 . THR . 51269 1 48 . HIS . 51269 1 49 . CYS . 51269 1 50 . GLY . 51269 1 51 . LYS . 51269 1 52 . TYR . 51269 1 53 . LEU . 51269 1 54 . SER . 51269 1 55 . ILE . 51269 1 56 . GLY . 51269 1 57 . ASP . 51269 1 58 . HIS . 51269 1 59 . LYS . 51269 1 60 . GLN . 51269 1 61 . VAL . 51269 1 62 . TYR . 51269 1 63 . LEU . 51269 1 64 . SER . 51269 1 65 . HIS . 51269 1 66 . HIS . 51269 1 67 . LEU . 51269 1 68 . HIS . 51269 1 69 . GLY . 51269 1 70 . ASP . 51269 1 71 . HIS . 51269 1 72 . SER . 51269 1 73 . LEU . 51269 1 74 . PHE . 51269 1 75 . HIS . 51269 1 76 . LEU . 51269 1 77 . GLU . 51269 1 78 . HIS . 51269 1 79 . HIS . 51269 1 80 . GLY . 51269 1 81 . GLY . 51269 1 82 . LYS . 51269 1 83 . VAL . 51269 1 84 . SER . 51269 1 85 . ILE . 51269 1 86 . LYS . 51269 1 87 . GLY . 51269 1 88 . HIS . 51269 1 89 . HIS . 51269 1 90 . HIS . 51269 1 91 . HIS . 51269 1 92 . TYR . 51269 1 93 . ILE . 51269 1 94 . SER . 51269 1 95 . ALA . 51269 1 96 . ASP . 51269 1 97 . HIS . 51269 1 98 . HIS . 51269 1 99 . GLY . 51269 1 100 . HIS . 51269 1 101 . VAL . 51269 1 102 . SER . 51269 1 103 . THR . 51269 1 104 . LYS . 51269 1 105 . GLU . 51269 1 106 . HIS . 51269 1 107 . HIS . 51269 1 108 . ASP . 51269 1 109 . HIS . 51269 1 110 . ASP . 51269 1 111 . THR . 51269 1 112 . THR . 51269 1 113 . PHE . 51269 1 114 . GLU . 51269 1 115 . GLU . 51269 1 116 . ILE . 51269 1 117 . ILE . 51269 1 118 . ILE . 51269 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 51269 1 . GLY 2 2 51269 1 . ASN 3 3 51269 1 . ARG 4 4 51269 1 . ALA 5 5 51269 1 . PHE 6 6 51269 1 . LYS 7 7 51269 1 . SER 8 8 51269 1 . HIS 9 9 51269 1 . HIS 10 10 51269 1 . GLY 11 11 51269 1 . HIS 12 12 51269 1 . PHE 13 13 51269 1 . LEU 14 14 51269 1 . SER 15 15 51269 1 . ALA 16 16 51269 1 . GLU 17 17 51269 1 . GLY 18 18 51269 1 . GLU 19 19 51269 1 . ALA 20 20 51269 1 . VAL 21 21 51269 1 . LYS 22 22 51269 1 . THR 23 23 51269 1 . HIS 24 24 51269 1 . HIS 25 25 51269 1 . GLY 26 26 51269 1 . HIS 27 27 51269 1 . HIS 28 28 51269 1 . ASP 29 29 51269 1 . HIS 30 30 51269 1 . HIS 31 31 51269 1 . THR 32 32 51269 1 . HIS 33 33 51269 1 . PHE 34 34 51269 1 . HIS 35 35 51269 1 . VAL 36 36 51269 1 . GLU 37 37 51269 1 . ASN 38 38 51269 1 . HIS 39 39 51269 1 . GLY 40 40 51269 1 . GLY 41 41 51269 1 . LYS 42 42 51269 1 . VAL 43 43 51269 1 . ALA 44 44 51269 1 . LEU 45 45 51269 1 . LYS 46 46 51269 1 . THR 47 47 51269 1 . HIS 48 48 51269 1 . CYS 49 49 51269 1 . GLY 50 50 51269 1 . LYS 51 51 51269 1 . TYR 52 52 51269 1 . LEU 53 53 51269 1 . SER 54 54 51269 1 . ILE 55 55 51269 1 . GLY 56 56 51269 1 . ASP 57 57 51269 1 . HIS 58 58 51269 1 . LYS 59 59 51269 1 . GLN 60 60 51269 1 . VAL 61 61 51269 1 . TYR 62 62 51269 1 . LEU 63 63 51269 1 . SER 64 64 51269 1 . HIS 65 65 51269 1 . HIS 66 66 51269 1 . LEU 67 67 51269 1 . HIS 68 68 51269 1 . GLY 69 69 51269 1 . ASP 70 70 51269 1 . HIS 71 71 51269 1 . SER 72 72 51269 1 . LEU 73 73 51269 1 . PHE 74 74 51269 1 . HIS 75 75 51269 1 . LEU 76 76 51269 1 . GLU 77 77 51269 1 . HIS 78 78 51269 1 . HIS 79 79 51269 1 . GLY 80 80 51269 1 . GLY 81 81 51269 1 . LYS 82 82 51269 1 . VAL 83 83 51269 1 . SER 84 84 51269 1 . ILE 85 85 51269 1 . LYS 86 86 51269 1 . GLY 87 87 51269 1 . HIS 88 88 51269 1 . HIS 89 89 51269 1 . HIS 90 90 51269 1 . HIS 91 91 51269 1 . TYR 92 92 51269 1 . ILE 93 93 51269 1 . SER 94 94 51269 1 . ALA 95 95 51269 1 . ASP 96 96 51269 1 . HIS 97 97 51269 1 . HIS 98 98 51269 1 . GLY 99 99 51269 1 . HIS 100 100 51269 1 . VAL 101 101 51269 1 . SER 102 102 51269 1 . THR 103 103 51269 1 . LYS 104 104 51269 1 . GLU 105 105 51269 1 . HIS 106 106 51269 1 . HIS 107 107 51269 1 . ASP 108 108 51269 1 . HIS 109 109 51269 1 . ASP 110 110 51269 1 . THR 111 111 51269 1 . THR 112 112 51269 1 . PHE 113 113 51269 1 . GLU 114 114 51269 1 . GLU 115 115 51269 1 . ILE 116 116 51269 1 . ILE 117 117 51269 1 . ILE 118 118 51269 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51269 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 44689 organism . 'Dictyostelium discoideum' 'cellular slime molds' . . Eukaryota . Dictyostelium discoideum . . . . . . . . . . . . . 51269 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51269 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'purified from the natural source' . . . . . . . . . . . . . . . . 51269 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51269 _Sample.ID 1 _Sample.Name 'WT myristoylated hisactophilin' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MES 'natural abundance' . . . . . . 50 . . mM . . . . 51269 1 2 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51269 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51269 1 4 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 51269 1 5 'WT myristoylated hisactophilin' '[U-99% 15N]' . . 1 $entity_1 . . 28 . . mg/mL . . . . 51269 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 51269 _Sample_condition_list.ID 1 _Sample_condition_list.Name WT_low_pH_conditions _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 6.18 . pH 51269 1 pressure 1 . atm 51269 1 temperature 300.25 . K 51269 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51269 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51269 1 collection . 51269 1 processing . 51269 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51269 _Software.ID 2 _Software.Type . _Software.Name xwinnmr _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51269 2 processing . 51269 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51269 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51269 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51269 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker avance' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51269 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51269 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51269 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51269 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51269 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'DSS shift referencing' _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . Hz 0 internal indirect 1 . . . . . 51269 1 N 15 DSS 'methyl protons' . . . . Hz 0 internal indirect 0.1 . . . . . 51269 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51269 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'WT His Myr pH 6.18' _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 $chem_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' . . . 51269 1 2 '3D 1H-15N NOESY' . . . 51269 1 3 '3D 1H-15N TOCSY' . . . 51269 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51269 1 2 $software_2 . . 51269 1 3 $software_3 . . 51269 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 GLY H H 1 7.82 . . . . . . . . 2 GLY H . 51269 1 2 . 1 . 1 2 2 GLY N N 15 110.89 . . . . . . . . 2 GLY N . 51269 1 3 . 1 . 1 3 3 ASN H H 1 8.88 . . . . . . . . 3 ASN H . 51269 1 4 . 1 . 1 3 3 ASN N N 15 119.99 . . . . . . . . 3 ASN N . 51269 1 5 . 1 . 1 4 4 ARG H H 1 9.56 . . . . . . . . 4 ARG H . 51269 1 6 . 1 . 1 4 4 ARG N N 15 125.19 . . . . . . . . 4 ARG N . 51269 1 7 . 1 . 1 5 5 ALA H H 1 8.53 . . . . . . . . 5 ALA H . 51269 1 8 . 1 . 1 5 5 ALA N N 15 121.42 . . . . . . . . 5 ALA N . 51269 1 9 . 1 . 1 6 6 PHE H H 1 10.15 . . . . . . . . 6 PHE H . 51269 1 10 . 1 . 1 6 6 PHE N N 15 117.19 . . . . . . . . 6 PHE N . 51269 1 11 . 1 . 1 7 7 LYS H H 1 8.94 . . . . . . . . 7 LYS H . 51269 1 12 . 1 . 1 7 7 LYS N N 15 125.61 . . . . . . . . 7 LYS N . 51269 1 13 . 1 . 1 8 8 SER H H 1 10.06 . . . . . . . . 8 SER H . 51269 1 14 . 1 . 1 8 8 SER N N 15 125.72 . . . . . . . . 8 SER N . 51269 1 15 . 1 . 1 9 9 HIS H H 1 9.09 . . . . . . . . 9 HIS H . 51269 1 16 . 1 . 1 9 9 HIS N N 15 123.78 . . . . . . . . 9 HIS N . 51269 1 17 . 1 . 1 10 10 HIS H H 1 7.21 . . . . . . . . 10 HIS H . 51269 1 18 . 1 . 1 10 10 HIS N N 15 113.4 . . . . . . . . 10 HIS N . 51269 1 19 . 1 . 1 11 11 GLY H H 1 7.56 . . . . . . . . 11 GLY H . 51269 1 20 . 1 . 1 11 11 GLY N N 15 105.98 . . . . . . . . 11 GLY N . 51269 1 21 . 1 . 1 12 12 HIS H H 1 7.12 . . . . . . . . 12 HIS H . 51269 1 22 . 1 . 1 12 12 HIS N N 15 117.75 . . . . . . . . 12 HIS N . 51269 1 23 . 1 . 1 13 13 PHE H H 1 9.44 . . . . . . . . 13 PHE H . 51269 1 24 . 1 . 1 13 13 PHE N N 15 118.75 . . . . . . . . 13 PHE N . 51269 1 25 . 1 . 1 14 14 LEU H H 1 8.57 . . . . . . . . 14 LEU H . 51269 1 26 . 1 . 1 14 14 LEU N N 15 122.47 . . . . . . . . 14 LEU N . 51269 1 27 . 1 . 1 15 15 SER H H 1 8.87 . . . . . . . . 15 SER H . 51269 1 28 . 1 . 1 15 15 SER N N 15 117.11 . . . . . . . . 15 SER N . 51269 1 29 . 1 . 1 16 16 ALA H H 1 8.27 . . . . . . . . 16 ALA H . 51269 1 30 . 1 . 1 16 16 ALA N N 15 127.79 . . . . . . . . 16 ALA N . 51269 1 31 . 1 . 1 17 17 GLU H H 1 8.61 . . . . . . . . 17 GLU H . 51269 1 32 . 1 . 1 17 17 GLU N N 15 123.22 . . . . . . . . 17 GLU N . 51269 1 33 . 1 . 1 19 19 GLU H H 1 8.93 . . . . . . . . 19 GLU H . 51269 1 34 . 1 . 1 19 19 GLU N N 15 124.6 . . . . . . . . 19 GLU N . 51269 1 35 . 1 . 1 20 20 ALA H H 1 8.22 . . . . . . . . 20 ALA H . 51269 1 36 . 1 . 1 20 20 ALA N N 15 124.34 . . . . . . . . 20 ALA N . 51269 1 37 . 1 . 1 21 21 VAL H H 1 8.33 . . . . . . . . 21 VAL H . 51269 1 38 . 1 . 1 21 21 VAL N N 15 119.74 . . . . . . . . 21 VAL N . 51269 1 39 . 1 . 1 22 22 LYS H H 1 9.3 . . . . . . . . 22 LYS H . 51269 1 40 . 1 . 1 22 22 LYS N N 15 127.64 . . . . . . . . 22 LYS N . 51269 1 41 . 1 . 1 23 23 THR H H 1 7.74 . . . . . . . . 23 THR H . 51269 1 42 . 1 . 1 23 23 THR N N 15 105.81 . . . . . . . . 23 THR N . 51269 1 43 . 1 . 1 24 24 HIS H H 1 9.71 . . . . . . . . 24 HIS H . 51269 1 44 . 1 . 1 24 24 HIS N N 15 119.83 . . . . . . . . 24 HIS N . 51269 1 45 . 1 . 1 33 33 HIS H H 1 7.46 . . . . . . . . 33 HIS H . 51269 1 46 . 1 . 1 33 33 HIS N N 15 120.04 . . . . . . . . 33 HIS N . 51269 1 47 . 1 . 1 34 34 PHE H H 1 9.67 . . . . . . . . 34 PHE H . 51269 1 48 . 1 . 1 34 34 PHE N N 15 123.95 . . . . . . . . 34 PHE N . 51269 1 49 . 1 . 1 35 35 HIS H H 1 9.78 . . . . . . . . 35 HIS H . 51269 1 50 . 1 . 1 35 35 HIS N N 15 122.66 . . . . . . . . 35 HIS N . 51269 1 51 . 1 . 1 36 36 VAL H H 1 8.98 . . . . . . . . 36 VAL H . 51269 1 52 . 1 . 1 36 36 VAL N N 15 127.6 . . . . . . . . 36 VAL N . 51269 1 53 . 1 . 1 37 37 GLU H H 1 9.18 . . . . . . . . 37 GLU H . 51269 1 54 . 1 . 1 37 37 GLU N N 15 126.19 . . . . . . . . 37 GLU N . 51269 1 55 . 1 . 1 38 38 ASN H H 1 8.75 . . . . . . . . 38 ASN H . 51269 1 56 . 1 . 1 38 38 ASN N N 15 120.47 . . . . . . . . 38 ASN N . 51269 1 57 . 1 . 1 39 39 HIS H H 1 9.05 . . . . . . . . 39 HIS H . 51269 1 58 . 1 . 1 39 39 HIS N N 15 125.09 . . . . . . . . 39 HIS N . 51269 1 59 . 1 . 1 42 42 LYS H H 1 7.58 . . . . . . . . 42 LYS H . 51269 1 60 . 1 . 1 42 42 LYS N N 15 119.96 . . . . . . . . 42 LYS N . 51269 1 61 . 1 . 1 43 43 VAL H H 1 9.32 . . . . . . . . 43 VAL H . 51269 1 62 . 1 . 1 43 43 VAL N N 15 112.2 . . . . . . . . 43 VAL N . 51269 1 63 . 1 . 1 44 44 ALA H H 1 8.92 . . . . . . . . 44 ALA H . 51269 1 64 . 1 . 1 44 44 ALA N N 15 122.33 . . . . . . . . 44 ALA N . 51269 1 65 . 1 . 1 45 45 LEU H H 1 10.77 . . . . . . . . 45 LEU H . 51269 1 66 . 1 . 1 45 45 LEU N N 15 125.66 . . . . . . . . 45 LEU N . 51269 1 67 . 1 . 1 46 46 LYS H H 1 8.97 . . . . . . . . 46 LYS H . 51269 1 68 . 1 . 1 46 46 LYS N N 15 126.38 . . . . . . . . 46 LYS N . 51269 1 69 . 1 . 1 47 47 THR H H 1 9.46 . . . . . . . . 47 THR H . 51269 1 70 . 1 . 1 47 47 THR N N 15 117.77 . . . . . . . . 47 THR N . 51269 1 71 . 1 . 1 49 49 CYS H H 1 7.59 . . . . . . . . 49 CYS H . 51269 1 72 . 1 . 1 49 49 CYS N N 15 112.95 . . . . . . . . 49 CYS N . 51269 1 73 . 1 . 1 51 51 LYS H H 1 7.74 . . . . . . . . 51 LYS H . 51269 1 74 . 1 . 1 51 51 LYS N N 15 119.25 . . . . . . . . 51 LYS N . 51269 1 75 . 1 . 1 52 52 TYR H H 1 9.1 . . . . . . . . 52 TYR H . 51269 1 76 . 1 . 1 52 52 TYR N N 15 114.91 . . . . . . . . 52 TYR N . 51269 1 77 . 1 . 1 53 53 LEU H H 1 8.99 . . . . . . . . 53 LEU H . 51269 1 78 . 1 . 1 53 53 LEU N N 15 130.47 . . . . . . . . 53 LEU N . 51269 1 79 . 1 . 1 54 54 SER H H 1 8.77 . . . . . . . . 54 SER H . 51269 1 80 . 1 . 1 54 54 SER N N 15 121.13 . . . . . . . . 54 SER N . 51269 1 81 . 1 . 1 55 55 ILE H H 1 8.45 . . . . . . . . 55 ILE H . 51269 1 82 . 1 . 1 55 55 ILE N N 15 121.05 . . . . . . . . 55 ILE N . 51269 1 83 . 1 . 1 56 56 GLY H H 1 8.74 . . . . . . . . 56 GLY H . 51269 1 84 . 1 . 1 56 56 GLY N N 15 108.71 . . . . . . . . 56 GLY N . 51269 1 85 . 1 . 1 59 59 LYS H H 1 7.84 . . . . . . . . 59 LYS H . 51269 1 86 . 1 . 1 59 59 LYS N N 15 111.54 . . . . . . . . 59 LYS N . 51269 1 87 . 1 . 1 60 60 GLN H H 1 9.31 . . . . . . . . 60 GLN H . 51269 1 88 . 1 . 1 60 60 GLN N N 15 122.67 . . . . . . . . 60 GLN N . 51269 1 89 . 1 . 1 61 61 VAL H H 1 8.8 . . . . . . . . 61 VAL H . 51269 1 90 . 1 . 1 61 61 VAL N N 15 124.18 . . . . . . . . 61 VAL N . 51269 1 91 . 1 . 1 62 62 TYR H H 1 9.33 . . . . . . . . 62 TYR H . 51269 1 92 . 1 . 1 62 62 TYR N N 15 126.92 . . . . . . . . 62 TYR N . 51269 1 93 . 1 . 1 63 63 LEU H H 1 8.71 . . . . . . . . 63 LEU H . 51269 1 94 . 1 . 1 63 63 LEU N N 15 118.33 . . . . . . . . 63 LEU N . 51269 1 95 . 1 . 1 64 64 SER H H 1 8.45 . . . . . . . . 64 SER H . 51269 1 96 . 1 . 1 64 64 SER N N 15 117.49 . . . . . . . . 64 SER N . 51269 1 97 . 1 . 1 66 66 HIS H H 1 7.77 . . . . . . . . 66 HIS H . 51269 1 98 . 1 . 1 66 66 HIS N N 15 113.97 . . . . . . . . 66 HIS N . 51269 1 99 . 1 . 1 67 67 LEU H H 1 8.75 . . . . . . . . 67 LEU H . 51269 1 100 . 1 . 1 67 67 LEU N N 15 125.37 . . . . . . . . 67 LEU N . 51269 1 101 . 1 . 1 68 68 HIS H H 1 7.78 . . . . . . . . 68 HIS H . 51269 1 102 . 1 . 1 68 68 HIS N N 15 132.5 . . . . . . . . 68 HIS N . 51269 1 103 . 1 . 1 69 69 GLY H H 1 8.41 . . . . . . . . 69 GLY H . 51269 1 104 . 1 . 1 69 69 GLY N N 15 113.95 . . . . . . . . 69 GLY N . 51269 1 105 . 1 . 1 70 70 ASP H H 1 8.82 . . . . . . . . 70 ASP H . 51269 1 106 . 1 . 1 70 70 ASP N N 15 117.3 . . . . . . . . 70 ASP N . 51269 1 107 . 1 . 1 71 71 HIS H H 1 8.98 . . . . . . . . 71 HIS H . 51269 1 108 . 1 . 1 71 71 HIS N N 15 115.94 . . . . . . . . 71 HIS N . 51269 1 109 . 1 . 1 72 72 SER H H 1 8.37 . . . . . . . . 72 SER H . 51269 1 110 . 1 . 1 72 72 SER N N 15 112.47 . . . . . . . . 72 SER N . 51269 1 111 . 1 . 1 73 73 LEU H H 1 6.25 . . . . . . . . 73 LEU H . 51269 1 112 . 1 . 1 73 73 LEU N N 15 115.51 . . . . . . . . 73 LEU N . 51269 1 113 . 1 . 1 74 74 PHE H H 1 9.29 . . . . . . . . 74 PHE H . 51269 1 114 . 1 . 1 74 74 PHE N N 15 118.68 . . . . . . . . 74 PHE N . 51269 1 115 . 1 . 1 75 75 HIS H H 1 9.48 . . . . . . . . 75 HIS H . 51269 1 116 . 1 . 1 75 75 HIS N N 15 120.14 . . . . . . . . 75 HIS N . 51269 1 117 . 1 . 1 76 76 LEU H H 1 8.83 . . . . . . . . 76 LEU H . 51269 1 118 . 1 . 1 76 76 LEU N N 15 126.41 . . . . . . . . 76 LEU N . 51269 1 119 . 1 . 1 78 78 HIS H H 1 8.63 . . . . . . . . 78 HIS H . 51269 1 120 . 1 . 1 78 78 HIS N N 15 119.84 . . . . . . . . 78 HIS N . 51269 1 121 . 1 . 1 79 79 HIS H H 1 8.52 . . . . . . . . 79 HIS H . 51269 1 122 . 1 . 1 79 79 HIS N N 15 122.24 . . . . . . . . 79 HIS N . 51269 1 123 . 1 . 1 82 82 LYS H H 1 7.89 . . . . . . . . 82 LYS H . 51269 1 124 . 1 . 1 82 82 LYS N N 15 120.07 . . . . . . . . 82 LYS N . 51269 1 125 . 1 . 1 83 83 VAL H H 1 9.63 . . . . . . . . 83 VAL H . 51269 1 126 . 1 . 1 83 83 VAL N N 15 114.85 . . . . . . . . 83 VAL N . 51269 1 127 . 1 . 1 84 84 SER H H 1 8.66 . . . . . . . . 84 SER H . 51269 1 128 . 1 . 1 84 84 SER N N 15 115.25 . . . . . . . . 84 SER N . 51269 1 129 . 1 . 1 85 85 ILE H H 1 9.52 . . . . . . . . 85 ILE H . 51269 1 130 . 1 . 1 85 85 ILE N N 15 116.39 . . . . . . . . 85 ILE N . 51269 1 131 . 1 . 1 86 86 LYS H H 1 8.62 . . . . . . . . 86 LYS H . 51269 1 132 . 1 . 1 86 86 LYS N N 15 122.76 . . . . . . . . 86 LYS N . 51269 1 133 . 1 . 1 87 87 GLY H H 1 9.37 . . . . . . . . 87 GLY H . 51269 1 134 . 1 . 1 87 87 GLY N N 15 116.93 . . . . . . . . 87 GLY N . 51269 1 135 . 1 . 1 89 89 HIS H H 1 7.89 . . . . . . . . 89 HIS H . 51269 1 136 . 1 . 1 89 89 HIS N N 15 114.52 . . . . . . . . 89 HIS N . 51269 1 137 . 1 . 1 90 90 HIS H H 1 8.5 . . . . . . . . 90 HIS H . 51269 1 138 . 1 . 1 90 90 HIS N N 15 112.49 . . . . . . . . 90 HIS N . 51269 1 139 . 1 . 1 91 91 HIS H H 1 7 . . . . . . . . 91 HIS H . 51269 1 140 . 1 . 1 91 91 HIS N N 15 115.97 . . . . . . . . 91 HIS N . 51269 1 141 . 1 . 1 92 92 TYR H H 1 9.31 . . . . . . . . 92 TYR H . 51269 1 142 . 1 . 1 92 92 TYR N N 15 120.09 . . . . . . . . 92 TYR N . 51269 1 143 . 1 . 1 93 93 ILE H H 1 7.04 . . . . . . . . 93 ILE H . 51269 1 144 . 1 . 1 93 93 ILE N N 15 118.23 . . . . . . . . 93 ILE N . 51269 1 145 . 1 . 1 94 94 SER H H 1 8.79 . . . . . . . . 94 SER H . 51269 1 146 . 1 . 1 94 94 SER N N 15 122.21 . . . . . . . . 94 SER N . 51269 1 147 . 1 . 1 96 96 ASP H H 1 7.91 . . . . . . . . 96 ASP H . 51269 1 148 . 1 . 1 96 96 ASP N N 15 118.75 . . . . . . . . 96 ASP N . 51269 1 149 . 1 . 1 98 98 HIS H H 1 7.57 . . . . . . . . 98 HIS H . 51269 1 150 . 1 . 1 98 98 HIS N N 15 117.15 . . . . . . . . 98 HIS N . 51269 1 151 . 1 . 1 99 99 GLY H H 1 8.27 . . . . . . . . 99 GLY H . 51269 1 152 . 1 . 1 99 99 GLY N N 15 107.96 . . . . . . . . 99 GLY N . 51269 1 153 . 1 . 1 100 100 HIS H H 1 8.42 . . . . . . . . 100 HIS H . 51269 1 154 . 1 . 1 100 100 HIS N N 15 120.51 . . . . . . . . 100 HIS N . 51269 1 155 . 1 . 1 101 101 VAL H H 1 8.99 . . . . . . . . 101 VAL H . 51269 1 156 . 1 . 1 101 101 VAL N N 15 128.36 . . . . . . . . 101 VAL N . 51269 1 157 . 1 . 1 102 102 SER H H 1 8.97 . . . . . . . . 102 SER H . 51269 1 158 . 1 . 1 102 102 SER N N 15 123.68 . . . . . . . . 102 SER N . 51269 1 159 . 1 . 1 103 103 THR H H 1 8.46 . . . . . . . . 103 THR H . 51269 1 160 . 1 . 1 103 103 THR N N 15 107.87 . . . . . . . . 103 THR N . 51269 1 161 . 1 . 1 104 104 LYS H H 1 8.67 . . . . . . . . 104 LYS H . 51269 1 162 . 1 . 1 104 104 LYS N N 15 116.39 . . . . . . . . 104 LYS N . 51269 1 163 . 1 . 1 105 105 GLU H H 1 8.79 . . . . . . . . 105 GLU H . 51269 1 164 . 1 . 1 105 105 GLU N N 15 120.28 . . . . . . . . 105 GLU N . 51269 1 165 . 1 . 1 106 106 HIS H H 1 7.37 . . . . . . . . 106 HIS H . 51269 1 166 . 1 . 1 106 106 HIS N N 15 114.89 . . . . . . . . 106 HIS N . 51269 1 167 . 1 . 1 107 107 HIS H H 1 8.3 . . . . . . . . 107 HIS H . 51269 1 168 . 1 . 1 107 107 HIS N N 15 120.83 . . . . . . . . 107 HIS N . 51269 1 169 . 1 . 1 108 108 ASP H H 1 7.56 . . . . . . . . 108 ASP H . 51269 1 170 . 1 . 1 108 108 ASP N N 15 125.06 . . . . . . . . 108 ASP N . 51269 1 171 . 1 . 1 110 110 ASP H H 1 7.91 . . . . . . . . 110 ASP H . 51269 1 172 . 1 . 1 110 110 ASP N N 15 117.97 . . . . . . . . 110 ASP N . 51269 1 173 . 1 . 1 111 111 THR H H 1 7.5 . . . . . . . . 111 THR H . 51269 1 174 . 1 . 1 111 111 THR N N 15 108.11 . . . . . . . . 111 THR N . 51269 1 175 . 1 . 1 112 112 THR H H 1 7.52 . . . . . . . . 112 THR H . 51269 1 176 . 1 . 1 112 112 THR N N 15 119 . . . . . . . . 112 THR N . 51269 1 177 . 1 . 1 113 113 PHE H H 1 9.54 . . . . . . . . 113 PHE H . 51269 1 178 . 1 . 1 113 113 PHE N N 15 123.38 . . . . . . . . 113 PHE N . 51269 1 179 . 1 . 1 114 114 GLU H H 1 9.48 . . . . . . . . 114 GLU H . 51269 1 180 . 1 . 1 114 114 GLU N N 15 120.14 . . . . . . . . 114 GLU N . 51269 1 181 . 1 . 1 115 115 GLU H H 1 9.06 . . . . . . . . 115 GLU H . 51269 1 182 . 1 . 1 115 115 GLU N N 15 125.92 . . . . . . . . 115 GLU N . 51269 1 183 . 1 . 1 116 116 ILE H H 1 8.88 . . . . . . . . 116 ILE H . 51269 1 184 . 1 . 1 116 116 ILE N N 15 128.62 . . . . . . . . 116 ILE N . 51269 1 185 . 1 . 1 117 117 ILE H H 1 8.53 . . . . . . . . 117 ILE H . 51269 1 186 . 1 . 1 117 117 ILE N N 15 127.86 . . . . . . . . 117 ILE N . 51269 1 187 . 1 . 1 118 118 ILE H H 1 6.81 . . . . . . . . 118 ILE H . 51269 1 188 . 1 . 1 118 118 ILE N N 15 129.15 . . . . . . . . 118 ILE N . 51269 1 stop_ save_