data_50799 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50799 _Entry.Title ; Backbone chemical shift assignment of the alpha-crystallin domain of the Small heat shock protein, IbpB from E. coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-04 _Entry.Accession_date 2021-03-04 _Entry.Last_release_date 2021-03-04 _Entry.Original_release_date 2021-03-04 _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 Artur Pirog . . . 0000-0001-5049-043X 50799 2 Francesca Cantini . . . 0000-0003-0526-6732 50799 3 Lukasz Nierzwicki . . . 0000-0001-9221-8848 50799 4 Igor Obuchowski . . . 0000-0001-6350-1273 50799 5 Bartlomiej Tomiczek . . . 0000-0001-9295-663X 50799 6 Jacek Czub . . . 0000-0003-3639-6935 50799 7 Krzysztof Liberek . . . 0000-0002-7532-9279 50799 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50799 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 132 50799 '15N chemical shifts' 58 50799 '1H chemical shifts' 58 50799 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 . . 2021-06-18 2021-03-04 update BMRB 'update entry citation' 50799 1 . . 2021-05-27 2021-03-04 original author 'original release' 50799 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50799 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34022209 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Two bacterial small heat shock proteins, IbpA and IbpB, form a functional heterodimer ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 433 _Citation.Journal_issue 15 _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 167054 _Citation.Page_last 167054 _Citation.Year 2021 _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 Artur Pirog . . . . 50799 1 2 Francesca Cantini . . . . 50799 1 3 Lukasz Nierzwicki . . . . 50799 1 4 Igor Obuchowski . . . . 50799 1 5 Bartlomiej Tomiczek . . . . 50799 1 6 Jacek Czub . . . . 50799 1 7 Krzysztof Liberek . . . . 50799 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR assignment, small heat shock proteins, IbpB' 50799 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50799 _Assembly.ID 1 _Assembly.Name 'alpha-crystallin domain of the dimeric ibpB' _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 IbpB 1 $entity_1 . . yes native no no . . . 50799 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50799 _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 ; GSHSQSFPPYNIEKSDDNHY RITLALAGFRQEDLEIQLEG TRLSVKGTPEQPKEEKKWLH QGLMNQPFSLSFTLAENMEV SGATFVNGLLHIDLIRN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The first three aminoacids GSH belong to the tag' _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 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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_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 -3 GLY . 50799 1 2 -2 SER . 50799 1 3 -1 HIS . 50799 1 4 29 SER . 50799 1 5 30 GLN . 50799 1 6 31 SER . 50799 1 7 32 PHE . 50799 1 8 33 PRO . 50799 1 9 34 PRO . 50799 1 10 35 TYR . 50799 1 11 36 ASN . 50799 1 12 37 ILE . 50799 1 13 38 GLU . 50799 1 14 39 LYS . 50799 1 15 40 SER . 50799 1 16 41 ASP . 50799 1 17 42 ASP . 50799 1 18 43 ASN . 50799 1 19 44 HIS . 50799 1 20 45 TYR . 50799 1 21 46 ARG . 50799 1 22 47 ILE . 50799 1 23 48 THR . 50799 1 24 49 LEU . 50799 1 25 50 ALA . 50799 1 26 51 LEU . 50799 1 27 52 ALA . 50799 1 28 53 GLY . 50799 1 29 54 PHE . 50799 1 30 55 ARG . 50799 1 31 56 GLN . 50799 1 32 57 GLU . 50799 1 33 58 ASP . 50799 1 34 59 LEU . 50799 1 35 60 GLU . 50799 1 36 61 ILE . 50799 1 37 62 GLN . 50799 1 38 63 LEU . 50799 1 39 64 GLU . 50799 1 40 65 GLY . 50799 1 41 66 THR . 50799 1 42 67 ARG . 50799 1 43 68 LEU . 50799 1 44 69 SER . 50799 1 45 70 VAL . 50799 1 46 71 LYS . 50799 1 47 72 GLY . 50799 1 48 73 THR . 50799 1 49 74 PRO . 50799 1 50 75 GLU . 50799 1 51 76 GLN . 50799 1 52 77 PRO . 50799 1 53 78 LYS . 50799 1 54 79 GLU . 50799 1 55 80 GLU . 50799 1 56 81 LYS . 50799 1 57 82 LYS . 50799 1 58 83 TRP . 50799 1 59 84 LEU . 50799 1 60 85 HIS . 50799 1 61 86 GLN . 50799 1 62 87 GLY . 50799 1 63 88 LEU . 50799 1 64 89 MET . 50799 1 65 90 ASN . 50799 1 66 91 GLN . 50799 1 67 92 PRO . 50799 1 68 93 PHE . 50799 1 69 94 SER . 50799 1 70 95 LEU . 50799 1 71 96 SER . 50799 1 72 97 PHE . 50799 1 73 98 THR . 50799 1 74 99 LEU . 50799 1 75 100 ALA . 50799 1 76 101 GLU . 50799 1 77 102 ASN . 50799 1 78 103 MET . 50799 1 79 104 GLU . 50799 1 80 105 VAL . 50799 1 81 106 SER . 50799 1 82 107 GLY . 50799 1 83 108 ALA . 50799 1 84 109 THR . 50799 1 85 110 PHE . 50799 1 86 111 VAL . 50799 1 87 112 ASN . 50799 1 88 113 GLY . 50799 1 89 114 LEU . 50799 1 90 115 LEU . 50799 1 91 116 HIS . 50799 1 92 117 ILE . 50799 1 93 118 ASP . 50799 1 94 119 LEU . 50799 1 95 120 ILE . 50799 1 96 121 ARG . 50799 1 97 122 ASN . 50799 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 50799 1 . SER 2 2 50799 1 . HIS 3 3 50799 1 . SER 4 4 50799 1 . GLN 5 5 50799 1 . SER 6 6 50799 1 . PHE 7 7 50799 1 . PRO 8 8 50799 1 . PRO 9 9 50799 1 . TYR 10 10 50799 1 . ASN 11 11 50799 1 . ILE 12 12 50799 1 . GLU 13 13 50799 1 . LYS 14 14 50799 1 . SER 15 15 50799 1 . ASP 16 16 50799 1 . ASP 17 17 50799 1 . ASN 18 18 50799 1 . HIS 19 19 50799 1 . TYR 20 20 50799 1 . ARG 21 21 50799 1 . ILE 22 22 50799 1 . THR 23 23 50799 1 . LEU 24 24 50799 1 . ALA 25 25 50799 1 . LEU 26 26 50799 1 . ALA 27 27 50799 1 . GLY 28 28 50799 1 . PHE 29 29 50799 1 . ARG 30 30 50799 1 . GLN 31 31 50799 1 . GLU 32 32 50799 1 . ASP 33 33 50799 1 . LEU 34 34 50799 1 . GLU 35 35 50799 1 . ILE 36 36 50799 1 . GLN 37 37 50799 1 . LEU 38 38 50799 1 . GLU 39 39 50799 1 . GLY 40 40 50799 1 . THR 41 41 50799 1 . ARG 42 42 50799 1 . LEU 43 43 50799 1 . SER 44 44 50799 1 . VAL 45 45 50799 1 . LYS 46 46 50799 1 . GLY 47 47 50799 1 . THR 48 48 50799 1 . PRO 49 49 50799 1 . GLU 50 50 50799 1 . GLN 51 51 50799 1 . PRO 52 52 50799 1 . LYS 53 53 50799 1 . GLU 54 54 50799 1 . GLU 55 55 50799 1 . LYS 56 56 50799 1 . LYS 57 57 50799 1 . TRP 58 58 50799 1 . LEU 59 59 50799 1 . HIS 60 60 50799 1 . GLN 61 61 50799 1 . GLY 62 62 50799 1 . LEU 63 63 50799 1 . MET 64 64 50799 1 . ASN 65 65 50799 1 . GLN 66 66 50799 1 . PRO 67 67 50799 1 . PHE 68 68 50799 1 . SER 69 69 50799 1 . LEU 70 70 50799 1 . SER 71 71 50799 1 . PHE 72 72 50799 1 . THR 73 73 50799 1 . LEU 74 74 50799 1 . ALA 75 75 50799 1 . GLU 76 76 50799 1 . ASN 77 77 50799 1 . MET 78 78 50799 1 . GLU 79 79 50799 1 . VAL 80 80 50799 1 . SER 81 81 50799 1 . GLY 82 82 50799 1 . ALA 83 83 50799 1 . THR 84 84 50799 1 . PHE 85 85 50799 1 . VAL 86 86 50799 1 . ASN 87 87 50799 1 . GLY 88 88 50799 1 . LEU 89 89 50799 1 . LEU 90 90 50799 1 . HIS 91 91 50799 1 . ILE 92 92 50799 1 . ASP 93 93 50799 1 . LEU 94 94 50799 1 . ILE 95 95 50799 1 . ARG 96 96 50799 1 . ASN 97 97 50799 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 50799 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 50799 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 50799 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28b . . ; WT IbpB was expressed in E.coli BL21DE3DibpAB cells from pET28b plasmid. Cells were lysed in buffer containing 50 mM Tris pH 7.6; 10% glycerol; 100 mM KCl; 5mM b-ME using a French. Proteins were fractionally precipitated using 20% and 50% saturated ammonium sulfate. Second precipitated fraction contained IbpB protein and were dissolved and subsequently dialyzed against 50 mM Tris pH 8.9, 6 M Urea, 10% glycerol, 5 mM b-ME. The dialysate was loaded onto Q-Sepharose column equilibrated with the same buffer. The column was washed with the same buffer supplemented with 100 mM NaCl and the proteins were eluted using 100-500 mM NaCl. Selected fractions were dialyzed against buffer A supplemented with 6 M Urea. Subsequently, IbpB was refolded by a stepwise dialysis. ; 50799 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50799 _Sample.ID 1 _Sample.Name '15N alpha-crystallin domain of IbpB' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'buffer phosphate 20mM ; 35mM KCl at pH 7.2' _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 '15N alpha-crystallin domain of IbpB' '[U-100% 15N]' . . 1 $entity_1 . . 700 . . uM . . . . 50799 1 2 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 50799 1 3 KCl 'natural abundance' . . . . . . 35 . . mM . . . . 50799 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50799 _Sample.ID 2 _Sample.Name '15N-13C alpha-crystallin domain of IbpB' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'buffer phosphate 20mM ; 35mM KCl at pH 7.2' _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 '15N-13C alpha-crystallin domain of IbpB' '[U-100% 13C; U-100% 15N]' . . . . . . 700 . . uM . . . . 50799 2 2 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 50799 2 3 KCl 'natural abundance' . . . . . . 35 . . mM . . . . 50799 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50799 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.105 . M 50799 1 pH 7.2 . pH 50799 1 pressure 1 . atm 50799 1 temperature 313 . K 50799 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50799 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.01 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50799 1 processing . 50799 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50799 _Software.ID 2 _Software.Type . _Software.Name TALOS+ _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50799 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50799 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version 1.8 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50799 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 50799 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance 500' _NMR_spectrometer.Details '15N heteronuclear relaxation experiments and triple resonances experiments' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 50799 _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 . . . . . . . . . . . . . . . . . 50799 1 2 '3D CBCACONH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50799 1 3 '3D CBCANH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50799 1 4 '3D HNCO' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50799 1 5 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50799 1 6 'T1/R1 relaxation' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50799 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 50799 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'backbone assignment of alpha-crystallin domain of ibpB' _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50799 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50799 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50799 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 50799 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone assignment of alpha-crystallin domain of IbpB from E.coli' _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' . . . 50799 1 5 '3D HNCA' . . . 50799 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 2 $software_2 . . 50799 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 10 10 TYR H H 1 7.494 0.020 . 1 . . . . . 35 TYR HN . 50799 1 2 . 1 . 1 10 10 TYR C C 13 173.020 0.3 . 1 . . . . . 35 TYR C . 50799 1 3 . 1 . 1 10 10 TYR CA C 13 55.948 0.3 . 1 . . . . . 35 TYR CA . 50799 1 4 . 1 . 1 10 10 TYR N N 15 114.921 0.3 . 1 . . . . . 35 TYR N . 50799 1 5 . 1 . 1 11 11 ASN H H 1 9.236 0.020 . 1 . . . . . 36 ASN HN . 50799 1 6 . 1 . 1 11 11 ASN C C 13 175.947 0.3 . 1 . . . . . 36 ASN C . 50799 1 7 . 1 . 1 11 11 ASN CA C 13 51.133 0.3 . 1 . . . . . 36 ASN CA . 50799 1 8 . 1 . 1 11 11 ASN N N 15 115.118 0.3 . 1 . . . . . 36 ASN N . 50799 1 9 . 1 . 1 12 12 ILE H H 1 9.401 0.020 . 1 . . . . . 37 ILE HN . 50799 1 10 . 1 . 1 12 12 ILE C C 13 175.250 0.3 . 1 . . . . . 37 ILE C . 50799 1 11 . 1 . 1 12 12 ILE CA C 13 62.370 0.3 . 1 . . . . . 37 ILE CA . 50799 1 12 . 1 . 1 12 12 ILE N N 15 117.682 0.3 . 1 . . . . . 37 ILE N . 50799 1 13 . 1 . 1 13 13 GLU H H 1 9.691 0.020 . 1 . . . . . 38 GLU HN . 50799 1 14 . 1 . 1 13 13 GLU CA C 13 54.690 0.3 . 1 . . . . . 38 GLU CA . 50799 1 15 . 1 . 1 13 13 GLU CB C 13 34.190 0.3 . 1 . . . . . 38 GLU CB . 50799 1 16 . 1 . 1 13 13 GLU N N 15 129.329 0.3 . 1 . . . . . 38 GLU N . 50799 1 17 . 1 . 1 15 15 SER H H 1 8.050 0.020 . 1 . . . . . 40 SER HN . 50799 1 18 . 1 . 1 15 15 SER C C 13 172.943 0.3 . 1 . . . . . 40 SER C . 50799 1 19 . 1 . 1 15 15 SER CA C 13 57.964 0.3 . 1 . . . . . 40 SER CA . 50799 1 20 . 1 . 1 15 15 SER N N 15 117.564 0.3 . 1 . . . . . 40 SER N . 50799 1 21 . 1 . 1 16 16 ASP H H 1 9.277 0.020 . 1 . . . . . 41 ASP HN . 50799 1 22 . 1 . 1 16 16 ASP CA C 13 54.448 0.3 . 1 . . . . . 41 ASP CA . 50799 1 23 . 1 . 1 16 16 ASP N N 15 128.006 0.3 . 1 . . . . . 41 ASP N . 50799 1 24 . 1 . 1 22 22 ILE H H 1 9.336 0.020 . 1 . . . . . 47 ILE HN . 50799 1 25 . 1 . 1 22 22 ILE C C 13 174.973 0.3 . 1 . . . . . 47 ILE C . 50799 1 26 . 1 . 1 22 22 ILE CA C 13 60.609 0.3 . 1 . . . . . 47 ILE CA . 50799 1 27 . 1 . 1 22 22 ILE N N 15 129.410 0.3 . 1 . . . . . 47 ILE N . 50799 1 28 . 1 . 1 23 23 THR H H 1 9.143 0.020 . 1 . . . . . 48 THR HN . 50799 1 29 . 1 . 1 23 23 THR C C 13 174.091 0.3 . 1 . . . . . 48 THR C . 50799 1 30 . 1 . 1 23 23 THR CA C 13 61.710 0.3 . 1 . . . . . 48 THR CA . 50799 1 31 . 1 . 1 23 23 THR N N 15 124.900 0.3 . 1 . . . . . 48 THR N . 50799 1 32 . 1 . 1 24 24 LEU H H 1 9.407 0.020 . 1 . . . . . 49 LEU HN . 50799 1 33 . 1 . 1 24 24 LEU C C 13 175.239 0.3 . 1 . . . . . 49 LEU C . 50799 1 34 . 1 . 1 24 24 LEU CA C 13 54.405 0.3 . 1 . . . . . 49 LEU CA . 50799 1 35 . 1 . 1 24 24 LEU N N 15 125.088 0.3 . 1 . . . . . 49 LEU N . 50799 1 36 . 1 . 1 25 25 ALA H H 1 7.872 0.020 . 1 . . . . . 50 ALA HN . 50799 1 37 . 1 . 1 25 25 ALA C C 13 175.550 0.3 . 1 . . . . . 50 ALA C . 50799 1 38 . 1 . 1 25 25 ALA CA C 13 52.734 0.3 . 1 . . . . . 50 ALA CA . 50799 1 39 . 1 . 1 25 25 ALA N N 15 124.648 0.3 . 1 . . . . . 50 ALA N . 50799 1 40 . 1 . 1 26 26 LEU H H 1 8.701 0.020 . 1 . . . . . 51 LEU HN . 50799 1 41 . 1 . 1 26 26 LEU C C 13 175.855 0.3 . 1 . . . . . 51 LEU C . 50799 1 42 . 1 . 1 26 26 LEU CA C 13 52.494 0.3 . 1 . . . . . 51 LEU CA . 50799 1 43 . 1 . 1 26 26 LEU N N 15 129.350 0.3 . 1 . . . . . 51 LEU N . 50799 1 44 . 1 . 1 27 27 ALA H H 1 7.967 0.020 . 1 . . . . . 52 ALA HN . 50799 1 45 . 1 . 1 27 27 ALA C C 13 180.099 0.3 . 1 . . . . . 52 ALA C . 50799 1 46 . 1 . 1 27 27 ALA CA C 13 54.054 0.3 . 1 . . . . . 52 ALA CA . 50799 1 47 . 1 . 1 27 27 ALA N N 15 121.659 0.3 . 1 . . . . . 52 ALA N . 50799 1 48 . 1 . 1 28 28 GLY H H 1 9.334 0.020 . 1 . . . . . 53 GLY HN . 50799 1 49 . 1 . 1 28 28 GLY C C 13 174.774 0.3 . 1 . . . . . 53 GLY C . 50799 1 50 . 1 . 1 28 28 GLY CA C 13 46.438 0.3 . 1 . . . . . 53 GLY CA . 50799 1 51 . 1 . 1 28 28 GLY N N 15 109.391 0.3 . 1 . . . . . 53 GLY N . 50799 1 52 . 1 . 1 29 29 PHE H H 1 8.276 0.020 . 1 . . . . . 54 PHE HN . 50799 1 53 . 1 . 1 29 29 PHE C C 13 173.785 0.3 . 1 . . . . . 54 PHE C . 50799 1 54 . 1 . 1 29 29 PHE CA C 13 58.948 0.3 . 1 . . . . . 54 PHE CA . 50799 1 55 . 1 . 1 29 29 PHE CB C 13 40.353 0.3 . 1 . . . . . 54 PHE CB . 50799 1 56 . 1 . 1 29 29 PHE N N 15 120.744 0.3 . 1 . . . . . 54 PHE N . 50799 1 57 . 1 . 1 30 30 ARG H H 1 8.839 0.020 . 1 . . . . . 55 ARG HN . 50799 1 58 . 1 . 1 30 30 ARG C C 13 178.282 0.3 . 1 . . . . . 55 ARG C . 50799 1 59 . 1 . 1 30 30 ARG CA C 13 54.437 0.3 . 1 . . . . . 55 ARG CA . 50799 1 60 . 1 . 1 30 30 ARG CB C 13 32.136 0.3 . 1 . . . . . 55 ARG CB . 50799 1 61 . 1 . 1 30 30 ARG N N 15 117.138 0.3 . 1 . . . . . 55 ARG N . 50799 1 62 . 1 . 1 31 31 GLN H H 1 9.007 0.020 . 1 . . . . . 56 GLN HN . 50799 1 63 . 1 . 1 31 31 GLN C C 13 178.382 0.3 . 1 . . . . . 56 GLN C . 50799 1 64 . 1 . 1 31 31 GLN CA C 13 60.261 0.3 . 1 . . . . . 56 GLN CA . 50799 1 65 . 1 . 1 31 31 GLN CB C 13 28.581 0.3 . 1 . . . . . 56 GLN CB . 50799 1 66 . 1 . 1 31 31 GLN N N 15 123.072 0.3 . 1 . . . . . 56 GLN N . 50799 1 67 . 1 . 1 32 32 GLU H H 1 9.618 0.020 . 1 . . . . . 57 GLU HN . 50799 1 68 . 1 . 1 32 32 GLU C C 13 176.679 0.3 . 1 . . . . . 57 GLU C . 50799 1 69 . 1 . 1 32 32 GLU CA C 13 59.242 0.3 . 1 . . . . . 57 GLU CA . 50799 1 70 . 1 . 1 32 32 GLU N N 15 115.474 0.3 . 1 . . . . . 57 GLU N . 50799 1 71 . 1 . 1 33 33 ASP H H 1 7.769 0.020 . 1 . . . . . 58 ASP HN . 50799 1 72 . 1 . 1 33 33 ASP C C 13 175.434 0.3 . 1 . . . . . 58 ASP C . 50799 1 73 . 1 . 1 33 33 ASP CA C 13 55.609 0.3 . 1 . . . . . 58 ASP CA . 50799 1 74 . 1 . 1 33 33 ASP CB C 13 43.427 0.3 . 1 . . . . . 58 ASP CB . 50799 1 75 . 1 . 1 33 33 ASP N N 15 119.305 0.3 . 1 . . . . . 58 ASP N . 50799 1 76 . 1 . 1 34 34 LEU H H 1 7.410 0.020 . 1 . . . . . 59 LEU HN . 50799 1 77 . 1 . 1 34 34 LEU C C 13 176.386 0.3 . 1 . . . . . 59 LEU C . 50799 1 78 . 1 . 1 34 34 LEU CA C 13 53.728 0.3 . 1 . . . . . 59 LEU CA . 50799 1 79 . 1 . 1 34 34 LEU CB C 13 45.049 0.3 . 1 . . . . . 59 LEU CB . 50799 1 80 . 1 . 1 34 34 LEU N N 15 119.928 0.3 . 1 . . . . . 59 LEU N . 50799 1 81 . 1 . 1 35 35 GLU H H 1 8.903 0.020 . 1 . . . . . 60 GLU HN . 50799 1 82 . 1 . 1 35 35 GLU C C 13 174.973 0.3 . 1 . . . . . 60 GLU C . 50799 1 83 . 1 . 1 35 35 GLU CA C 13 55.918 0.3 . 1 . . . . . 60 GLU CA . 50799 1 84 . 1 . 1 35 35 GLU CB C 13 33.953 0.3 . 1 . . . . . 60 GLU CB . 50799 1 85 . 1 . 1 35 35 GLU N N 15 121.826 0.3 . 1 . . . . . 60 GLU N . 50799 1 86 . 1 . 1 36 36 ILE H H 1 8.664 0.020 . 1 . . . . . 61 ILE HN . 50799 1 87 . 1 . 1 36 36 ILE C C 13 175.430 0.3 . 1 . . . . . 61 ILE C . 50799 1 88 . 1 . 1 36 36 ILE CA C 13 60.924 0.3 . 1 . . . . . 61 ILE CA . 50799 1 89 . 1 . 1 36 36 ILE N N 15 126.717 0.3 . 1 . . . . . 61 ILE N . 50799 1 90 . 1 . 1 37 37 GLN H H 1 9.033 0.020 . 1 . . . . . 62 GLN HN . 50799 1 91 . 1 . 1 37 37 GLN CA C 13 55.075 0.3 . 1 . . . . . 62 GLN CA . 50799 1 92 . 1 . 1 37 37 GLN CB C 13 33.396 0.3 . 1 . . . . . 62 GLN CB . 50799 1 93 . 1 . 1 37 37 GLN N N 15 126.155 0.3 . 1 . . . . . 62 GLN N . 50799 1 94 . 1 . 1 41 41 THR H H 1 8.325 0.020 . 1 . . . . . 66 THR HN . 50799 1 95 . 1 . 1 41 41 THR C C 13 172.978 0.3 . 1 . . . . . 66 THR C . 50799 1 96 . 1 . 1 41 41 THR CA C 13 61.419 0.3 . 1 . . . . . 66 THR CA . 50799 1 97 . 1 . 1 41 41 THR N N 15 116.353 0.3 . 1 . . . . . 66 THR N . 50799 1 98 . 1 . 1 42 42 ARG H H 1 8.092 0.020 . 1 . . . . . 67 ARG HN . 50799 1 99 . 1 . 1 42 42 ARG C C 13 174.609 0.3 . 1 . . . . . 67 ARG C . 50799 1 100 . 1 . 1 42 42 ARG CA C 13 55.640 0.3 . 1 . . . . . 67 ARG CA . 50799 1 101 . 1 . 1 42 42 ARG CB C 13 32.610 0.3 . 1 . . . . . 67 ARG CB . 50799 1 102 . 1 . 1 42 42 ARG N N 15 122.225 0.3 . 1 . . . . . 67 ARG N . 50799 1 103 . 1 . 1 43 43 LEU H H 1 8.964 0.020 . 1 . . . . . 68 LEU HN . 50799 1 104 . 1 . 1 43 43 LEU C C 13 175.104 0.3 . 1 . . . . . 68 LEU C . 50799 1 105 . 1 . 1 43 43 LEU CA C 13 53.911 0.3 . 1 . . . . . 68 LEU CA . 50799 1 106 . 1 . 1 43 43 LEU N N 15 130.835 0.3 . 1 . . . . . 68 LEU N . 50799 1 107 . 1 . 1 44 44 SER H H 1 9.522 0.020 . 1 . . . . . 69 SER HN . 50799 1 108 . 1 . 1 44 44 SER C C 13 173.113 0.3 . 1 . . . . . 69 SER C . 50799 1 109 . 1 . 1 44 44 SER CA C 13 57.198 0.3 . 1 . . . . . 69 SER CA . 50799 1 110 . 1 . 1 44 44 SER CB C 13 65.712 0.3 . 1 . . . . . 69 SER CB . 50799 1 111 . 1 . 1 44 44 SER N N 15 122.631 0.3 . 1 . . . . . 69 SER N . 50799 1 112 . 1 . 1 45 45 VAL H H 1 8.835 0.020 . 1 . . . . . 70 VAL HN . 50799 1 113 . 1 . 1 45 45 VAL C C 13 173.549 0.3 . 1 . . . . . 70 VAL C . 50799 1 114 . 1 . 1 45 45 VAL CA C 13 61.283 0.3 . 1 . . . . . 70 VAL CA . 50799 1 115 . 1 . 1 45 45 VAL N N 15 124.183 0.3 . 1 . . . . . 70 VAL N . 50799 1 116 . 1 . 1 46 46 LYS H H 1 8.741 0.020 . 1 . . . . . 71 LYS HN . 50799 1 117 . 1 . 1 46 46 LYS C C 13 174.794 0.3 . 1 . . . . . 71 LYS C . 50799 1 118 . 1 . 1 46 46 LYS CA C 13 54.564 0.3 . 1 . . . . . 71 LYS CA . 50799 1 119 . 1 . 1 46 46 LYS N N 15 125.823 0.3 . 1 . . . . . 71 LYS N . 50799 1 120 . 1 . 1 47 47 GLY H H 1 6.981 0.020 . 1 . . . . . 72 GLY HN . 50799 1 121 . 1 . 1 47 47 GLY C C 13 172.685 0.3 . 1 . . . . . 72 GLY C . 50799 1 122 . 1 . 1 47 47 GLY CA C 13 45.861 0.3 . 1 . . . . . 72 GLY CA . 50799 1 123 . 1 . 1 47 47 GLY N N 15 106.823 0.3 . 1 . . . . . 72 GLY N . 50799 1 124 . 1 . 1 48 48 THR H H 1 8.155 0.020 . 1 . . . . . 73 THR HN . 50799 1 125 . 1 . 1 48 48 THR CA C 13 59.788 0.3 . 1 . . . . . 73 THR CA . 50799 1 126 . 1 . 1 48 48 THR CB C 13 71.560 0.3 . 1 . . . . . 73 THR CB . 50799 1 127 . 1 . 1 48 48 THR N N 15 117.484 0.3 . 1 . . . . . 73 THR N . 50799 1 128 . 1 . 1 50 50 GLU H H 1 8.462 0.020 . 1 . . . . . 75 GLU HN . 50799 1 129 . 1 . 1 50 50 GLU C C 13 176.515 0.3 . 1 . . . . . 75 GLU C . 50799 1 130 . 1 . 1 50 50 GLU CA C 13 57.193 0.3 . 1 . . . . . 75 GLU CA . 50799 1 131 . 1 . 1 50 50 GLU CB C 13 30.793 0.3 . 1 . . . . . 75 GLU CB . 50799 1 132 . 1 . 1 50 50 GLU N N 15 122.227 0.3 . 1 . . . . . 75 GLU N . 50799 1 133 . 1 . 1 51 51 GLN H H 1 8.604 0.020 . 1 . . . . . 76 GLN HN . 50799 1 134 . 1 . 1 51 51 GLN CA C 13 53.935 0.3 . 1 . . . . . 76 GLN CA . 50799 1 135 . 1 . 1 51 51 GLN CB C 13 29.208 0.3 . 1 . . . . . 76 GLN CB . 50799 1 136 . 1 . 1 51 51 GLN N N 15 125.777 0.3 . 1 . . . . . 76 GLN N . 50799 1 137 . 1 . 1 61 61 GLN H H 1 8.057 0.020 . 1 . . . . . 86 GLN HN . 50799 1 138 . 1 . 1 61 61 GLN C C 13 173.567 0.3 . 1 . . . . . 86 GLN C . 50799 1 139 . 1 . 1 61 61 GLN CA C 13 54.208 0.3 . 1 . . . . . 86 GLN CA . 50799 1 140 . 1 . 1 61 61 GLN N N 15 121.572 0.3 . 1 . . . . . 86 GLN N . 50799 1 141 . 1 . 1 62 62 GLY H H 1 8.277 0.020 . 1 . . . . . 87 GLY HN . 50799 1 142 . 1 . 1 62 62 GLY C C 13 173.968 0.3 . 1 . . . . . 87 GLY C . 50799 1 143 . 1 . 1 62 62 GLY CA C 13 45.920 0.3 . 1 . . . . . 87 GLY CA . 50799 1 144 . 1 . 1 62 62 GLY N N 15 114.953 0.3 . 1 . . . . . 87 GLY N . 50799 1 145 . 1 . 1 63 63 LEU H H 1 8.145 0.020 . 1 . . . . . 88 LEU HN . 50799 1 146 . 1 . 1 63 63 LEU CA C 13 55.040 0.3 . 1 . . . . . 88 LEU CA . 50799 1 147 . 1 . 1 63 63 LEU N N 15 122.895 0.3 . 1 . . . . . 88 LEU N . 50799 1 148 . 1 . 1 68 68 PHE H H 1 8.434 0.020 . 1 . . . . . 93 PHE HN . 50799 1 149 . 1 . 1 68 68 PHE CA C 13 56.569 0.3 . 1 . . . . . 93 PHE CA . 50799 1 150 . 1 . 1 68 68 PHE CB C 13 43.777 0.3 . 1 . . . . . 93 PHE CB . 50799 1 151 . 1 . 1 68 68 PHE N N 15 116.205 0.3 . 1 . . . . . 93 PHE N . 50799 1 152 . 1 . 1 69 69 SER H H 1 8.997 0.020 . 1 . . . . . 94 SER HN . 50799 1 153 . 1 . 1 69 69 SER CA C 13 55.366 0.3 . 1 . . . . . 94 SER CA . 50799 1 154 . 1 . 1 69 69 SER CB C 13 65.161 0.3 . 1 . . . . . 94 SER CB . 50799 1 155 . 1 . 1 69 69 SER N N 15 121.839 0.3 . 1 . . . . . 94 SER N . 50799 1 156 . 1 . 1 76 76 GLU H H 1 8.089 0.020 . 1 . . . . . 101 GLU HN . 50799 1 157 . 1 . 1 76 76 GLU C C 13 175.975 0.3 . 1 . . . . . 101 GLU C . 50799 1 158 . 1 . 1 76 76 GLU CA C 13 57.535 0.3 . 1 . . . . . 101 GLU CA . 50799 1 159 . 1 . 1 76 76 GLU N N 15 116.645 0.3 . 1 . . . . . 101 GLU N . 50799 1 160 . 1 . 1 77 77 ASN H H 1 8.619 0.020 . 1 . . . . . 102 ASN HN . 50799 1 161 . 1 . 1 77 77 ASN C C 13 174.462 0.3 . 1 . . . . . 102 ASN C . 50799 1 162 . 1 . 1 77 77 ASN CA C 13 54.871 0.3 . 1 . . . . . 102 ASN CA . 50799 1 163 . 1 . 1 77 77 ASN CB C 13 37.867 0.3 . 1 . . . . . 102 ASN CB . 50799 1 164 . 1 . 1 77 77 ASN N N 15 115.069 0.3 . 1 . . . . . 102 ASN N . 50799 1 165 . 1 . 1 78 78 MET H H 1 7.877 0.020 . 1 . . . . . 103 MET HN . 50799 1 166 . 1 . 1 78 78 MET C C 13 175.140 0.3 . 1 . . . . . 103 MET C . 50799 1 167 . 1 . 1 78 78 MET CA C 13 55.151 0.3 . 1 . . . . . 103 MET CA . 50799 1 168 . 1 . 1 78 78 MET N N 15 117.475 0.3 . 1 . . . . . 103 MET N . 50799 1 169 . 1 . 1 79 79 GLU H H 1 8.762 0.020 . 1 . . . . . 104 GLU HN . 50799 1 170 . 1 . 1 79 79 GLU C C 13 175.418 0.3 . 1 . . . . . 104 GLU C . 50799 1 171 . 1 . 1 79 79 GLU CA C 13 54.655 0.3 . 1 . . . . . 104 GLU CA . 50799 1 172 . 1 . 1 79 79 GLU CB C 13 34.190 0.3 . 1 . . . . . 104 GLU CB . 50799 1 173 . 1 . 1 79 79 GLU N N 15 118.709 0.3 . 1 . . . . . 104 GLU N . 50799 1 174 . 1 . 1 80 80 VAL H H 1 8.663 0.020 . 1 . . . . . 105 VAL HN . 50799 1 175 . 1 . 1 80 80 VAL C C 13 176.656 0.3 . 1 . . . . . 105 VAL C . 50799 1 176 . 1 . 1 80 80 VAL CA C 13 63.186 0.3 . 1 . . . . . 105 VAL CA . 50799 1 177 . 1 . 1 80 80 VAL CB C 13 32.452 0.3 . 1 . . . . . 105 VAL CB . 50799 1 178 . 1 . 1 80 80 VAL N N 15 122.372 0.3 . 1 . . . . . 105 VAL N . 50799 1 179 . 1 . 1 81 81 SER H H 1 9.391 0.020 . 1 . . . . . 106 SER HN . 50799 1 180 . 1 . 1 81 81 SER C C 13 175.543 0.3 . 1 . . . . . 106 SER C . 50799 1 181 . 1 . 1 81 81 SER CA C 13 59.112 0.3 . 1 . . . . . 106 SER CA . 50799 1 182 . 1 . 1 81 81 SER CB C 13 64.841 0.3 . 1 . . . . . 106 SER CB . 50799 1 183 . 1 . 1 81 81 SER N N 15 125.728 0.3 . 1 . . . . . 106 SER N . 50799 1 184 . 1 . 1 82 82 GLY H H 1 7.585 0.020 . 1 . . . . . 107 GLY HN . 50799 1 185 . 1 . 1 82 82 GLY C C 13 170.267 0.3 . 1 . . . . . 107 GLY C . 50799 1 186 . 1 . 1 82 82 GLY CA C 13 46.249 0.3 . 1 . . . . . 107 GLY CA . 50799 1 187 . 1 . 1 82 82 GLY N N 15 108.662 0.3 . 1 . . . . . 107 GLY N . 50799 1 188 . 1 . 1 83 83 ALA H H 1 8.166 0.020 . 1 . . . . . 108 ALA HN . 50799 1 189 . 1 . 1 83 83 ALA C C 13 176.771 0.3 . 1 . . . . . 108 ALA C . 50799 1 190 . 1 . 1 83 83 ALA CA C 13 51.511 0.3 . 1 . . . . . 108 ALA CA . 50799 1 191 . 1 . 1 83 83 ALA CB C 13 21.470 0.3 . 1 . . . . . 108 ALA CB . 50799 1 192 . 1 . 1 83 83 ALA N N 15 122.458 0.3 . 1 . . . . . 108 ALA N . 50799 1 193 . 1 . 1 84 84 THR H H 1 8.885 0.020 . 1 . . . . . 109 THR HN . 50799 1 194 . 1 . 1 84 84 THR C C 13 171.934 0.3 . 1 . . . . . 109 THR C . 50799 1 195 . 1 . 1 84 84 THR CA C 13 61.475 0.3 . 1 . . . . . 109 THR CA . 50799 1 196 . 1 . 1 84 84 THR CB C 13 72.509 0.3 . 1 . . . . . 109 THR CB . 50799 1 197 . 1 . 1 84 84 THR N N 15 116.705 0.3 . 1 . . . . . 109 THR N . 50799 1 198 . 1 . 1 85 85 PHE H H 1 8.884 0.020 . 1 . . . . . 110 PHE HN . 50799 1 199 . 1 . 1 85 85 PHE C C 13 175.058 0.3 . 1 . . . . . 110 PHE C . 50799 1 200 . 1 . 1 85 85 PHE CA C 13 55.611 0.3 . 1 . . . . . 110 PHE CA . 50799 1 201 . 1 . 1 85 85 PHE N N 15 127.374 0.3 . 1 . . . . . 110 PHE N . 50799 1 202 . 1 . 1 86 86 VAL H H 1 8.962 0.020 . 1 . . . . . 111 VAL HN . 50799 1 203 . 1 . 1 86 86 VAL CA C 13 61.248 0.3 . 1 . . . . . 111 VAL CA . 50799 1 204 . 1 . 1 86 86 VAL CB C 13 35.134 0.3 . 1 . . . . . 111 VAL CB . 50799 1 205 . 1 . 1 86 86 VAL N N 15 126.006 0.3 . 1 . . . . . 111 VAL N . 50799 1 206 . 1 . 1 88 88 GLY H H 1 8.233 0.020 . 1 . . . . . 113 GLY HN . 50799 1 207 . 1 . 1 88 88 GLY C C 13 170.890 0.3 . 1 . . . . . 113 GLY C . 50799 1 208 . 1 . 1 88 88 GLY CA C 13 46.826 0.3 . 1 . . . . . 113 GLY CA . 50799 1 209 . 1 . 1 88 88 GLY N N 15 103.156 0.3 . 1 . . . . . 113 GLY N . 50799 1 210 . 1 . 1 89 89 LEU H H 1 7.721 0.020 . 1 . . . . . 114 LEU HN . 50799 1 211 . 1 . 1 89 89 LEU C C 13 175.069 0.3 . 1 . . . . . 114 LEU C . 50799 1 212 . 1 . 1 89 89 LEU CA C 13 53.091 0.3 . 1 . . . . . 114 LEU CA . 50799 1 213 . 1 . 1 89 89 LEU N N 15 118.863 0.3 . 1 . . . . . 114 LEU N . 50799 1 214 . 1 . 1 90 90 LEU H H 1 8.750 0.020 . 1 . . . . . 115 LEU HN . 50799 1 215 . 1 . 1 90 90 LEU C C 13 174.697 0.3 . 1 . . . . . 115 LEU C . 50799 1 216 . 1 . 1 90 90 LEU CA C 13 53.431 0.3 . 1 . . . . . 115 LEU CA . 50799 1 217 . 1 . 1 90 90 LEU N N 15 123.862 0.3 . 1 . . . . . 115 LEU N . 50799 1 218 . 1 . 1 91 91 HIS H H 1 9.272 0.020 . 1 . . . . . 116 HIS HN . 50799 1 219 . 1 . 1 91 91 HIS C C 13 175.749 0.3 . 1 . . . . . 116 HIS C . 50799 1 220 . 1 . 1 91 91 HIS CA C 13 54.588 0.3 . 1 . . . . . 116 HIS CA . 50799 1 221 . 1 . 1 91 91 HIS CB C 13 32.524 0.3 . 1 . . . . . 116 HIS CB . 50799 1 222 . 1 . 1 91 91 HIS N N 15 125.579 0.3 . 1 . . . . . 116 HIS N . 50799 1 223 . 1 . 1 92 92 ILE H H 1 9.940 0.020 . 1 . . . . . 117 ILE HN . 50799 1 224 . 1 . 1 92 92 ILE C C 13 174.646 0.3 . 1 . . . . . 117 ILE C . 50799 1 225 . 1 . 1 92 92 ILE CA C 13 61.159 0.3 . 1 . . . . . 117 ILE CA . 50799 1 226 . 1 . 1 92 92 ILE N N 15 125.499 0.3 . 1 . . . . . 117 ILE N . 50799 1 227 . 1 . 1 93 93 ASP H H 1 8.840 0.020 . 1 . . . . . 118 ASP HN . 50799 1 228 . 1 . 1 93 93 ASP C C 13 175.300 0.3 . 1 . . . . . 118 ASP C . 50799 1 229 . 1 . 1 93 93 ASP CA C 13 55.066 0.3 . 1 . . . . . 118 ASP CA . 50799 1 230 . 1 . 1 93 93 ASP N N 15 127.723 0.3 . 1 . . . . . 118 ASP N . 50799 1 231 . 1 . 1 94 94 LEU H H 1 9.230 0.020 . 1 . . . . . 119 LEU HN . 50799 1 232 . 1 . 1 94 94 LEU C C 13 176.221 0.3 . 1 . . . . . 119 LEU C . 50799 1 233 . 1 . 1 94 94 LEU CA C 13 53.980 0.3 . 1 . . . . . 119 LEU CA . 50799 1 234 . 1 . 1 94 94 LEU N N 15 123.112 0.3 . 1 . . . . . 119 LEU N . 50799 1 235 . 1 . 1 95 95 ILE H H 1 8.934 0.020 . 1 . . . . . 120 ILE HN . 50799 1 236 . 1 . 1 95 95 ILE C C 13 174.371 0.3 . 1 . . . . . 120 ILE C . 50799 1 237 . 1 . 1 95 95 ILE CA C 13 59.133 0.3 . 1 . . . . . 120 ILE CA . 50799 1 238 . 1 . 1 95 95 ILE CB C 13 42.878 0.3 . 1 . . . . . 120 ILE CB . 50799 1 239 . 1 . 1 95 95 ILE N N 15 119.515 0.3 . 1 . . . . . 120 ILE N . 50799 1 240 . 1 . 1 96 96 ARG H H 1 8.212 0.020 . 1 . . . . . 121 ARG HN . 50799 1 241 . 1 . 1 96 96 ARG C C 13 174.957 0.3 . 1 . . . . . 121 ARG C . 50799 1 242 . 1 . 1 96 96 ARG CA C 13 55.831 0.3 . 1 . . . . . 121 ARG CA . 50799 1 243 . 1 . 1 96 96 ARG CB C 13 33.005 0.3 . 1 . . . . . 121 ARG CB . 50799 1 244 . 1 . 1 96 96 ARG N N 15 125.433 0.3 . 1 . . . . . 121 ARG N . 50799 1 245 . 1 . 1 97 97 ASN H H 1 8.323 0.020 . 1 . . . . . 122 ASN HN . 50799 1 246 . 1 . 1 97 97 ASN CA C 13 55.071 0.3 . 1 . . . . . 122 ASN CA . 50799 1 247 . 1 . 1 97 97 ASN CB C 13 41.376 0.3 . 1 . . . . . 122 ASN CB . 50799 1 248 . 1 . 1 97 97 ASN N N 15 130.101 0.3 . 1 . . . . . 122 ASN N . 50799 1 stop_ save_