data_51278 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51278 _Entry.Title ; Chemical shift assignment of I85L non-myristoylated Hisactophilin at pH 6.2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-13 _Entry.Accession_date 2022-01-13 _Entry.Last_release_date 2022-01-13 _Entry.Original_release_date 2022-01-13 _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 51278 2 Christopher Leo . A. . . 51278 3 Travis Ko . . . . 51278 4 Purnak Shah . . . . 51278 5 Mikaela Ney . Q. . . 51278 6 Martin Smith . T.J. . . 51278 7 Elizabeth Meiering . M. . 0000-0002-2101-196X 51278 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51278 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 71 51278 '1H chemical shifts' 71 51278 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 . 51278 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51269 'Chemical shift assignment of WT myristoylated Hisactophilin at pH 6.2' 51278 BMRB 51270 'Chemical shift assignment of WT myristoylated Hisactophilin at pH 6.2' 51278 BMRB 51271 'Chemical shift assignment of WT non-myristoylated Hisactophilin at pH 7.7' 51278 BMRB 51272 'Chemical shift assignment of I85L myristoylated Hisactophilin at pH 7.7' 51278 BMRB 51273 'Chemical shift assignment of I85L non-myristoylated Hisactophilin at pH 7.7' 51278 BMRB 51274 'Chemical shift assignment of LLLL myristoylated Hisactophilin at pH 7.7' 51278 BMRB 51275 'Chemical shift assignment of LLL non-myristoylated Hisactophilin at pH 7.7' 51278 BMRB 51276 'Chemical shift assignment of LLL non-myristoylated Hisactophilin at pH 6.2' 51278 BMRB 51277 'Chemical shift assignment of LLL myristoylated Hisactophilin at pH 6.2' 51278 BMRB 51279 'Chemical shift assignment of I85L myristoylated Hisactophilin at pH 6.2' 51278 BMRB 51280 'Chemical shift assignment of WT non-myristoylated Hisactophilin at pH 6.2' 51278 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51278 _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. . . 51278 1 2 Anna Schaefer . . . . 51278 1 3 Julia Steckner . . . . 51278 1 4 Christopher Leo . A. . . 51278 1 5 Dalia Naser . . . . 51278 1 6 Eforsini Artikis . . . . 51278 1 7 Aron Broom . . . . 51278 1 8 Travis Ko . . . . 51278 1 9 Purnak Shah . . . . 51278 1 10 Mikaela Ney . Q. . . 51278 1 11 Elisa Tran . . . . 51278 1 12 Martin Smith . T.J. . . 51278 1 13 Brian Fuglestad . . . . 51278 1 14 'A Josh' Wand . . . . 51278 1 15 Charles Brooks . L. III . 51278 1 16 Elizabeth Meiering . M. . . 51278 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Allostery 51278 1 'NMR temperature dependence' 51278 1 'hydrophobic-electrostatic coupling' 51278 1 myristoylation 51278 1 'pH dependence' 51278 1 switch 51278 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51278 _Assembly.ID 1 _Assembly.Name 'I85L non-myristoylated 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 'I85L non-myristoylated hisactophilin' 1 $entity_1 . . yes native no no . . . 51278 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51278 _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 GKVSLKGHHHHYISADHHGH 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' 51278 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 . 51278 1 2 . GLY . 51278 1 3 . ASN . 51278 1 4 . ARG . 51278 1 5 . ALA . 51278 1 6 . PHE . 51278 1 7 . LYS . 51278 1 8 . SER . 51278 1 9 . HIS . 51278 1 10 . HIS . 51278 1 11 . GLY . 51278 1 12 . HIS . 51278 1 13 . PHE . 51278 1 14 . LEU . 51278 1 15 . SER . 51278 1 16 . ALA . 51278 1 17 . GLU . 51278 1 18 . GLY . 51278 1 19 . GLU . 51278 1 20 . ALA . 51278 1 21 . VAL . 51278 1 22 . LYS . 51278 1 23 . THR . 51278 1 24 . HIS . 51278 1 25 . HIS . 51278 1 26 . GLY . 51278 1 27 . HIS . 51278 1 28 . HIS . 51278 1 29 . ASP . 51278 1 30 . HIS . 51278 1 31 . HIS . 51278 1 32 . THR . 51278 1 33 . HIS . 51278 1 34 . PHE . 51278 1 35 . HIS . 51278 1 36 . VAL . 51278 1 37 . GLU . 51278 1 38 . ASN . 51278 1 39 . HIS . 51278 1 40 . GLY . 51278 1 41 . GLY . 51278 1 42 . LYS . 51278 1 43 . VAL . 51278 1 44 . ALA . 51278 1 45 . LEU . 51278 1 46 . LYS . 51278 1 47 . THR . 51278 1 48 . HIS . 51278 1 49 . CYS . 51278 1 50 . GLY . 51278 1 51 . LYS . 51278 1 52 . TYR . 51278 1 53 . LEU . 51278 1 54 . SER . 51278 1 55 . ILE . 51278 1 56 . GLY . 51278 1 57 . ASP . 51278 1 58 . HIS . 51278 1 59 . LYS . 51278 1 60 . GLN . 51278 1 61 . VAL . 51278 1 62 . TYR . 51278 1 63 . LEU . 51278 1 64 . SER . 51278 1 65 . HIS . 51278 1 66 . HIS . 51278 1 67 . LEU . 51278 1 68 . HIS . 51278 1 69 . GLY . 51278 1 70 . ASP . 51278 1 71 . HIS . 51278 1 72 . SER . 51278 1 73 . LEU . 51278 1 74 . PHE . 51278 1 75 . HIS . 51278 1 76 . LEU . 51278 1 77 . GLU . 51278 1 78 . HIS . 51278 1 79 . HIS . 51278 1 80 . GLY . 51278 1 81 . GLY . 51278 1 82 . LYS . 51278 1 83 . VAL . 51278 1 84 . SER . 51278 1 85 . LEU . 51278 1 86 . LYS . 51278 1 87 . GLY . 51278 1 88 . HIS . 51278 1 89 . HIS . 51278 1 90 . HIS . 51278 1 91 . HIS . 51278 1 92 . TYR . 51278 1 93 . ILE . 51278 1 94 . SER . 51278 1 95 . ALA . 51278 1 96 . ASP . 51278 1 97 . HIS . 51278 1 98 . HIS . 51278 1 99 . GLY . 51278 1 100 . HIS . 51278 1 101 . VAL . 51278 1 102 . SER . 51278 1 103 . THR . 51278 1 104 . LYS . 51278 1 105 . GLU . 51278 1 106 . HIS . 51278 1 107 . HIS . 51278 1 108 . ASP . 51278 1 109 . HIS . 51278 1 110 . ASP . 51278 1 111 . THR . 51278 1 112 . THR . 51278 1 113 . PHE . 51278 1 114 . GLU . 51278 1 115 . GLU . 51278 1 116 . ILE . 51278 1 117 . ILE . 51278 1 118 . ILE . 51278 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 51278 1 . GLY 2 2 51278 1 . ASN 3 3 51278 1 . ARG 4 4 51278 1 . ALA 5 5 51278 1 . PHE 6 6 51278 1 . LYS 7 7 51278 1 . SER 8 8 51278 1 . HIS 9 9 51278 1 . HIS 10 10 51278 1 . GLY 11 11 51278 1 . HIS 12 12 51278 1 . PHE 13 13 51278 1 . LEU 14 14 51278 1 . SER 15 15 51278 1 . ALA 16 16 51278 1 . GLU 17 17 51278 1 . GLY 18 18 51278 1 . GLU 19 19 51278 1 . ALA 20 20 51278 1 . VAL 21 21 51278 1 . LYS 22 22 51278 1 . THR 23 23 51278 1 . HIS 24 24 51278 1 . HIS 25 25 51278 1 . GLY 26 26 51278 1 . HIS 27 27 51278 1 . HIS 28 28 51278 1 . ASP 29 29 51278 1 . HIS 30 30 51278 1 . HIS 31 31 51278 1 . THR 32 32 51278 1 . HIS 33 33 51278 1 . PHE 34 34 51278 1 . HIS 35 35 51278 1 . VAL 36 36 51278 1 . GLU 37 37 51278 1 . ASN 38 38 51278 1 . HIS 39 39 51278 1 . GLY 40 40 51278 1 . GLY 41 41 51278 1 . LYS 42 42 51278 1 . VAL 43 43 51278 1 . ALA 44 44 51278 1 . LEU 45 45 51278 1 . LYS 46 46 51278 1 . THR 47 47 51278 1 . HIS 48 48 51278 1 . CYS 49 49 51278 1 . GLY 50 50 51278 1 . LYS 51 51 51278 1 . TYR 52 52 51278 1 . LEU 53 53 51278 1 . SER 54 54 51278 1 . ILE 55 55 51278 1 . GLY 56 56 51278 1 . ASP 57 57 51278 1 . HIS 58 58 51278 1 . LYS 59 59 51278 1 . GLN 60 60 51278 1 . VAL 61 61 51278 1 . TYR 62 62 51278 1 . LEU 63 63 51278 1 . SER 64 64 51278 1 . HIS 65 65 51278 1 . HIS 66 66 51278 1 . LEU 67 67 51278 1 . HIS 68 68 51278 1 . GLY 69 69 51278 1 . ASP 70 70 51278 1 . HIS 71 71 51278 1 . SER 72 72 51278 1 . LEU 73 73 51278 1 . PHE 74 74 51278 1 . HIS 75 75 51278 1 . LEU 76 76 51278 1 . GLU 77 77 51278 1 . HIS 78 78 51278 1 . HIS 79 79 51278 1 . GLY 80 80 51278 1 . GLY 81 81 51278 1 . LYS 82 82 51278 1 . VAL 83 83 51278 1 . SER 84 84 51278 1 . LEU 85 85 51278 1 . LYS 86 86 51278 1 . GLY 87 87 51278 1 . HIS 88 88 51278 1 . HIS 89 89 51278 1 . HIS 90 90 51278 1 . HIS 91 91 51278 1 . TYR 92 92 51278 1 . ILE 93 93 51278 1 . SER 94 94 51278 1 . ALA 95 95 51278 1 . ASP 96 96 51278 1 . HIS 97 97 51278 1 . HIS 98 98 51278 1 . GLY 99 99 51278 1 . HIS 100 100 51278 1 . VAL 101 101 51278 1 . SER 102 102 51278 1 . THR 103 103 51278 1 . LYS 104 104 51278 1 . GLU 105 105 51278 1 . HIS 106 106 51278 1 . HIS 107 107 51278 1 . ASP 108 108 51278 1 . HIS 109 109 51278 1 . ASP 110 110 51278 1 . THR 111 111 51278 1 . THR 112 112 51278 1 . PHE 113 113 51278 1 . GLU 114 114 51278 1 . GLU 115 115 51278 1 . ILE 116 116 51278 1 . ILE 117 117 51278 1 . ILE 118 118 51278 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 51278 _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 . . . . . . . . . . . . . 51278 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 51278 _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' . . . . . . . . . . . . . . . . 51278 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51278 _Sample.ID 1 _Sample.Name 'I85L non-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 . . . . 51278 1 2 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51278 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51278 1 4 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 51278 1 5 'I85L non-myristoylated hisactophilin' '[U-99% 15N]' . . 1 $entity_1 . . 28 . . mg/mL . . . . 51278 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 51278 _Sample_condition_list.ID 1 _Sample_condition_list.Name I85L_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 6.2 . pH 51278 1 pressure 1 . atm 51278 1 temperature 300.15 . K 51278 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51278 _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' . 51278 1 collection . 51278 1 processing . 51278 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51278 _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 . 51278 2 processing . 51278 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51278 _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' . 51278 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 51278 _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 51278 _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 no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51278 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 51278 _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 . . . . . 51278 1 N 15 DSS 'methyl protons' . . . . Hz 0 internal indirect 0.1 . . . . . 51278 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 51278 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'I85L His NM pH 6.2' _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' . . . 51278 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 . . 51278 1 2 $software_2 . . 51278 1 3 $software_3 . . 51278 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 6 6 PHE H H 1 10.23 . . . . . . . . 6 PHE H . 51278 1 2 . 1 . 1 6 6 PHE N N 15 118.48 . . . . . . . . 6 PHE N . 51278 1 3 . 1 . 1 8 8 SER H H 1 10.11 . . . . . . . . 8 SER H . 51278 1 4 . 1 . 1 8 8 SER N N 15 126.16 . . . . . . . . 8 SER N . 51278 1 5 . 1 . 1 10 10 HIS H H 1 7.22 . . . . . . . . 10 HIS H . 51278 1 6 . 1 . 1 10 10 HIS N N 15 113.55 . . . . . . . . 10 HIS N . 51278 1 7 . 1 . 1 11 11 GLY H H 1 7.62 . . . . . . . . 11 GLY H . 51278 1 8 . 1 . 1 11 11 GLY N N 15 105.94 . . . . . . . . 11 GLY N . 51278 1 9 . 1 . 1 12 12 HIS H H 1 7.16 . . . . . . . . 12 HIS H . 51278 1 10 . 1 . 1 12 12 HIS N N 15 117.65 . . . . . . . . 12 HIS N . 51278 1 11 . 1 . 1 15 15 SER H H 1 8.83 . . . . . . . . 15 SER H . 51278 1 12 . 1 . 1 15 15 SER N N 15 116.05 . . . . . . . . 15 SER N . 51278 1 13 . 1 . 1 17 17 GLU H H 1 8.48 . . . . . . . . 17 GLU H . 51278 1 14 . 1 . 1 17 17 GLU N N 15 122.73 . . . . . . . . 17 GLU N . 51278 1 15 . 1 . 1 19 19 GLU H H 1 8.94 . . . . . . . . 19 GLU H . 51278 1 16 . 1 . 1 19 19 GLU N N 15 125.05 . . . . . . . . 19 GLU N . 51278 1 17 . 1 . 1 20 20 ALA H H 1 8.28 . . . . . . . . 20 ALA H . 51278 1 18 . 1 . 1 20 20 ALA N N 15 124.67 . . . . . . . . 20 ALA N . 51278 1 19 . 1 . 1 22 22 LYS H H 1 9.24 . . . . . . . . 22 LYS H . 51278 1 20 . 1 . 1 22 22 LYS N N 15 127.67 . . . . . . . . 22 LYS N . 51278 1 21 . 1 . 1 23 23 THR H H 1 7.71 . . . . . . . . 23 THR H . 51278 1 22 . 1 . 1 23 23 THR N N 15 105.77 . . . . . . . . 23 THR N . 51278 1 23 . 1 . 1 24 24 HIS H H 1 9.4 . . . . . . . . 24 HIS H . 51278 1 24 . 1 . 1 24 24 HIS N N 15 119.1 . . . . . . . . 24 HIS N . 51278 1 25 . 1 . 1 33 33 HIS H H 1 7.42 . . . . . . . . 33 HIS H . 51278 1 26 . 1 . 1 33 33 HIS N N 15 119.29 . . . . . . . . 33 HIS N . 51278 1 27 . 1 . 1 34 34 PHE H H 1 9.86 . . . . . . . . 34 PHE H . 51278 1 28 . 1 . 1 34 34 PHE N N 15 123.36 . . . . . . . . 34 PHE N . 51278 1 29 . 1 . 1 37 37 GLU H H 1 9.16 . . . . . . . . 37 GLU H . 51278 1 30 . 1 . 1 37 37 GLU N N 15 127.09 . . . . . . . . 37 GLU N . 51278 1 31 . 1 . 1 39 39 HIS H H 1 8.94 . . . . . . . . 39 HIS H . 51278 1 32 . 1 . 1 39 39 HIS N N 15 125.05 . . . . . . . . 39 HIS N . 51278 1 33 . 1 . 1 42 42 LYS H H 1 7.6 . . . . . . . . 42 LYS H . 51278 1 34 . 1 . 1 42 42 LYS N N 15 119.85 . . . . . . . . 42 LYS N . 51278 1 35 . 1 . 1 43 43 VAL H H 1 9.58 . . . . . . . . 43 VAL H . 51278 1 36 . 1 . 1 43 43 VAL N N 15 112.79 . . . . . . . . 43 VAL N . 51278 1 37 . 1 . 1 44 44 ALA H H 1 9.08 . . . . . . . . 44 ALA H . 51278 1 38 . 1 . 1 44 44 ALA N N 15 122.74 . . . . . . . . 44 ALA N . 51278 1 39 . 1 . 1 45 45 LEU H H 1 10.63 . . . . . . . . 45 LEU H . 51278 1 40 . 1 . 1 45 45 LEU N N 15 125.28 . . . . . . . . 45 LEU N . 51278 1 41 . 1 . 1 46 46 LYS H H 1 9.05 . . . . . . . . 46 LYS H . 51278 1 42 . 1 . 1 46 46 LYS N N 15 126.09 . . . . . . . . 46 LYS N . 51278 1 43 . 1 . 1 47 47 THR H H 1 9.51 . . . . . . . . 47 THR H . 51278 1 44 . 1 . 1 47 47 THR N N 15 118.2 . . . . . . . . 47 THR N . 51278 1 45 . 1 . 1 52 52 TYR H H 1 9.04 . . . . . . . . 52 TYR H . 51278 1 46 . 1 . 1 52 52 TYR N N 15 114.8 . . . . . . . . 52 TYR N . 51278 1 47 . 1 . 1 53 53 LEU H H 1 8.89 . . . . . . . . 53 LEU H . 51278 1 48 . 1 . 1 53 53 LEU N N 15 130.57 . . . . . . . . 53 LEU N . 51278 1 49 . 1 . 1 54 54 SER H H 1 8.77 . . . . . . . . 54 SER H . 51278 1 50 . 1 . 1 54 54 SER N N 15 120.85 . . . . . . . . 54 SER N . 51278 1 51 . 1 . 1 56 56 GLY H H 1 8.76 . . . . . . . . 56 GLY H . 51278 1 52 . 1 . 1 56 56 GLY N N 15 109.19 . . . . . . . . 56 GLY N . 51278 1 53 . 1 . 1 59 59 LYS H H 1 7.87 . . . . . . . . 59 LYS H . 51278 1 54 . 1 . 1 59 59 LYS N N 15 111.65 . . . . . . . . 59 LYS N . 51278 1 55 . 1 . 1 60 60 GLN H H 1 9.31 . . . . . . . . 60 GLN H . 51278 1 56 . 1 . 1 60 60 GLN N N 15 122.72 . . . . . . . . 60 GLN N . 51278 1 57 . 1 . 1 62 62 TYR H H 1 9.35 . . . . . . . . 62 TYR H . 51278 1 58 . 1 . 1 62 62 TYR N N 15 126.48 . . . . . . . . 62 TYR N . 51278 1 59 . 1 . 1 63 63 LEU H H 1 8.58 . . . . . . . . 63 LEU H . 51278 1 60 . 1 . 1 63 63 LEU N N 15 117.91 . . . . . . . . 63 LEU N . 51278 1 61 . 1 . 1 66 66 HIS H H 1 7.78 . . . . . . . . 66 HIS H . 51278 1 62 . 1 . 1 66 66 HIS N N 15 113.65 . . . . . . . . 66 HIS N . 51278 1 63 . 1 . 1 68 68 HIS H H 1 7.94 . . . . . . . . 68 HIS H . 51278 1 64 . 1 . 1 68 68 HIS N N 15 132.27 . . . . . . . . 68 HIS N . 51278 1 65 . 1 . 1 69 69 GLY H H 1 8.22 . . . . . . . . 69 GLY H . 51278 1 66 . 1 . 1 69 69 GLY N N 15 112.93 . . . . . . . . 69 GLY N . 51278 1 67 . 1 . 1 70 70 ASP H H 1 8.75 . . . . . . . . 70 ASP H . 51278 1 68 . 1 . 1 70 70 ASP N N 15 118.25 . . . . . . . . 70 ASP N . 51278 1 69 . 1 . 1 71 71 HIS H H 1 8.83 . . . . . . . . 71 HIS H . 51278 1 70 . 1 . 1 71 71 HIS N N 15 115.66 . . . . . . . . 71 HIS N . 51278 1 71 . 1 . 1 73 73 LEU H H 1 6.36 . . . . . . . . 73 LEU H . 51278 1 72 . 1 . 1 73 73 LEU N N 15 115.96 . . . . . . . . 73 LEU N . 51278 1 73 . 1 . 1 74 74 PHE H H 1 9.61 . . . . . . . . 74 PHE H . 51278 1 74 . 1 . 1 74 74 PHE N N 15 119.26 . . . . . . . . 74 PHE N . 51278 1 75 . 1 . 1 75 75 HIS H H 1 9.58 . . . . . . . . 75 HIS H . 51278 1 76 . 1 . 1 75 75 HIS N N 15 120.42 . . . . . . . . 75 HIS N . 51278 1 77 . 1 . 1 76 76 LEU H H 1 8.78 . . . . . . . . 76 LEU H . 51278 1 78 . 1 . 1 76 76 LEU N N 15 128.25 . . . . . . . . 76 LEU N . 51278 1 79 . 1 . 1 78 78 HIS H H 1 8.69 . . . . . . . . 78 HIS H . 51278 1 80 . 1 . 1 78 78 HIS N N 15 121.31 . . . . . . . . 78 HIS N . 51278 1 81 . 1 . 1 79 79 HIS H H 1 8.67 . . . . . . . . 79 HIS H . 51278 1 82 . 1 . 1 79 79 HIS N N 15 122.84 . . . . . . . . 79 HIS N . 51278 1 83 . 1 . 1 82 82 LYS H H 1 7.87 . . . . . . . . 82 LYS H . 51278 1 84 . 1 . 1 82 82 LYS N N 15 120.36 . . . . . . . . 82 LYS N . 51278 1 85 . 1 . 1 83 83 VAL H H 1 9.9 . . . . . . . . 83 VAL H . 51278 1 86 . 1 . 1 83 83 VAL N N 15 115.84 . . . . . . . . 83 VAL N . 51278 1 87 . 1 . 1 84 84 SER H H 1 8.71 . . . . . . . . 84 SER H . 51278 1 88 . 1 . 1 84 84 SER N N 15 115.78 . . . . . . . . 84 SER N . 51278 1 89 . 1 . 1 85 85 LEU H H 1 10.14 . . . . . . . . 85 LEU H . 51278 1 90 . 1 . 1 85 85 LEU N N 15 126.21 . . . . . . . . 85 LEU N . 51278 1 91 . 1 . 1 87 87 GLY H H 1 9.4 . . . . . . . . 87 GLY H . 51278 1 92 . 1 . 1 87 87 GLY N N 15 119.1 . . . . . . . . 87 GLY N . 51278 1 93 . 1 . 1 90 90 HIS H H 1 8.4 . . . . . . . . 90 HIS H . 51278 1 94 . 1 . 1 90 90 HIS N N 15 112 . . . . . . . . 90 HIS N . 51278 1 95 . 1 . 1 91 91 HIS H H 1 6.93 . . . . . . . . 91 HIS H . 51278 1 96 . 1 . 1 91 91 HIS N N 15 116.14 . . . . . . . . 91 HIS N . 51278 1 97 . 1 . 1 92 92 TYR H H 1 9.3 . . . . . . . . 92 TYR H . 51278 1 98 . 1 . 1 92 92 TYR N N 15 120.14 . . . . . . . . 92 TYR N . 51278 1 99 . 1 . 1 93 93 ILE H H 1 7.86 . . . . . . . . 93 ILE H . 51278 1 100 . 1 . 1 93 93 ILE N N 15 118.85 . . . . . . . . 93 ILE N . 51278 1 101 . 1 . 1 94 94 SER H H 1 8.91 . . . . . . . . 94 SER H . 51278 1 102 . 1 . 1 94 94 SER N N 15 122.87 . . . . . . . . 94 SER N . 51278 1 103 . 1 . 1 96 96 ASP H H 1 7.86 . . . . . . . . 96 ASP H . 51278 1 104 . 1 . 1 96 96 ASP N N 15 118.85 . . . . . . . . 96 ASP N . 51278 1 105 . 1 . 1 99 99 GLY H H 1 8.28 . . . . . . . . 99 GLY H . 51278 1 106 . 1 . 1 99 99 GLY N N 15 107.98 . . . . . . . . 99 GLY N . 51278 1 107 . 1 . 1 100 100 HIS H H 1 8.38 . . . . . . . . 100 HIS H . 51278 1 108 . 1 . 1 100 100 HIS N N 15 120.75 . . . . . . . . 100 HIS N . 51278 1 109 . 1 . 1 101 101 VAL H H 1 8.94 . . . . . . . . 101 VAL H . 51278 1 110 . 1 . 1 101 101 VAL N N 15 128.19 . . . . . . . . 101 VAL N . 51278 1 111 . 1 . 1 102 102 SER H H 1 9.03 . . . . . . . . 102 SER H . 51278 1 112 . 1 . 1 102 102 SER N N 15 124.08 . . . . . . . . 102 SER N . 51278 1 113 . 1 . 1 103 103 THR H H 1 8.44 . . . . . . . . 103 THR H . 51278 1 114 . 1 . 1 103 103 THR N N 15 107.79 . . . . . . . . 103 THR N . 51278 1 115 . 1 . 1 104 104 LYS H H 1 8.79 . . . . . . . . 104 LYS H . 51278 1 116 . 1 . 1 104 104 LYS N N 15 116.72 . . . . . . . . 104 LYS N . 51278 1 117 . 1 . 1 105 105 GLU H H 1 8.79 . . . . . . . . 105 GLU H . 51278 1 118 . 1 . 1 105 105 GLU N N 15 119.34 . . . . . . . . 105 GLU N . 51278 1 119 . 1 . 1 106 106 HIS H H 1 7.33 . . . . . . . . 106 HIS H . 51278 1 120 . 1 . 1 106 106 HIS N N 15 115.09 . . . . . . . . 106 HIS N . 51278 1 121 . 1 . 1 107 107 HIS H H 1 8.3 . . . . . . . . 107 HIS H . 51278 1 122 . 1 . 1 107 107 HIS N N 15 120.09 . . . . . . . . 107 HIS N . 51278 1 123 . 1 . 1 108 108 ASP H H 1 8.05 . . . . . . . . 108 ASP H . 51278 1 124 . 1 . 1 108 108 ASP N N 15 126 . . . . . . . . 108 ASP N . 51278 1 125 . 1 . 1 110 110 ASP H H 1 7.9 . . . . . . . . 110 ASP H . 51278 1 126 . 1 . 1 110 110 ASP N N 15 117.11 . . . . . . . . 110 ASP N . 51278 1 127 . 1 . 1 111 111 THR H H 1 7.53 . . . . . . . . 111 THR H . 51278 1 128 . 1 . 1 111 111 THR N N 15 108.19 . . . . . . . . 111 THR N . 51278 1 129 . 1 . 1 112 112 THR H H 1 7.42 . . . . . . . . 112 THR H . 51278 1 130 . 1 . 1 112 112 THR N N 15 119.29 . . . . . . . . 112 THR N . 51278 1 131 . 1 . 1 113 113 PHE H H 1 9.65 . . . . . . . . 113 PHE H . 51278 1 132 . 1 . 1 113 113 PHE N N 15 123.61 . . . . . . . . 113 PHE N . 51278 1 133 . 1 . 1 114 114 GLU H H 1 9.56 . . . . . . . . 114 GLU H . 51278 1 134 . 1 . 1 114 114 GLU N N 15 120.79 . . . . . . . . 114 GLU N . 51278 1 135 . 1 . 1 115 115 GLU H H 1 9.03 . . . . . . . . 115 GLU H . 51278 1 136 . 1 . 1 115 115 GLU N N 15 126.73 . . . . . . . . 115 GLU N . 51278 1 137 . 1 . 1 116 116 ILE H H 1 9 . . . . . . . . 116 ILE H . 51278 1 138 . 1 . 1 116 116 ILE N N 15 129.28 . . . . . . . . 116 ILE N . 51278 1 139 . 1 . 1 117 117 ILE H H 1 8.48 . . . . . . . . 117 ILE H . 51278 1 140 . 1 . 1 117 117 ILE N N 15 127.52 . . . . . . . . 117 ILE N . 51278 1 141 . 1 . 1 118 118 ILE H H 1 7.27 . . . . . . . . 118 ILE H . 51278 1 142 . 1 . 1 118 118 ILE N N 15 131.55 . . . . . . . . 118 ILE N . 51278 1 stop_ save_