data_27844 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27844 _Entry.Title ; Backbone 1H and 15N Chemical Shift Assignments for Proteasome Assembling Chaperone 3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-20 _Entry.Accession_date 2019-03-20 _Entry.Last_release_date 2019-03-20 _Entry.Original_release_date 2019-03-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Maho Yagi-Utsumi . . . . 27844 2 Koichi Kato . . . . 27844 3 Kenta Okamoto . . . . 27844 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Exploratory Research Center on Life and Living Systems (ExCELLS), National Institutes for Natural Sciences' . 27844 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27844 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 106 27844 '1H chemical shifts' 106 27844 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 . . 2019-05-22 . original BMRB . 27844 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2Z5E 'Entry providing structure for this molecular system.' 27844 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27844 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.3390/ijms20092231 _Citation.PubMed_ID 31067643 _Citation.Full_citation . _Citation.Title ; Molecular and Structural Basis of the Proteasome alpha Subunit Assembly Mechanism Mediated by the Proteasome-Assembling Chaperone PAC3-PAC4 Heterodimer ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 20 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _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 E2231 _Citation.Page_last E2231 _Citation.Year 2019 _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 Tadashi Satoh T. . . . 27844 1 2 Maho Yagi-Utsumi M. . . . 27844 1 3 Kenta Okamoto K. . . . 27844 1 4 Eiji Kurimoto E. . . . 27844 1 5 Keiji Tanaka K. . . . 27844 1 6 Koichi Kato K. . . . 27844 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27844 _Assembly.ID 1 _Assembly.Name PAC3 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PAC3 1 $proteasome_assembly_chaperone A . yes native no no . . . 27844 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2Z5E . . X-ray . . . 27844 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_proteasome_assembly_chaperone _Entity.Sf_category entity _Entity.Sf_framecode proteasome_assembly_chaperone _Entity.Entry_ID 27844 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name proteasome_assembly_chaperone _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 ; MEDTPLVISKQKTEVVCGVP TQVVCTAFSSHILVVVTQFG KMGTLVSLEPSSVASDVSKP VLTTKVLLGQDEPLIHVFAK NLVAFVSQEAGNRAVVLAVA VKDKSMEGLKALREVIRVCQ VW ; _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 122 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 MET . 27844 1 2 2 GLU . 27844 1 3 3 ASP . 27844 1 4 4 THR . 27844 1 5 5 PRO . 27844 1 6 6 LEU . 27844 1 7 7 VAL . 27844 1 8 8 ILE . 27844 1 9 9 SER . 27844 1 10 10 LYS . 27844 1 11 11 GLN . 27844 1 12 12 LYS . 27844 1 13 13 THR . 27844 1 14 14 GLU . 27844 1 15 15 VAL . 27844 1 16 16 VAL . 27844 1 17 17 CYS . 27844 1 18 18 GLY . 27844 1 19 19 VAL . 27844 1 20 20 PRO . 27844 1 21 21 THR . 27844 1 22 22 GLN . 27844 1 23 23 VAL . 27844 1 24 24 VAL . 27844 1 25 25 CYS . 27844 1 26 26 THR . 27844 1 27 27 ALA . 27844 1 28 28 PHE . 27844 1 29 29 SER . 27844 1 30 30 SER . 27844 1 31 31 HIS . 27844 1 32 32 ILE . 27844 1 33 33 LEU . 27844 1 34 34 VAL . 27844 1 35 35 VAL . 27844 1 36 36 VAL . 27844 1 37 37 THR . 27844 1 38 38 GLN . 27844 1 39 39 PHE . 27844 1 40 40 GLY . 27844 1 41 41 LYS . 27844 1 42 42 MET . 27844 1 43 43 GLY . 27844 1 44 44 THR . 27844 1 45 45 LEU . 27844 1 46 46 VAL . 27844 1 47 47 SER . 27844 1 48 48 LEU . 27844 1 49 49 GLU . 27844 1 50 50 PRO . 27844 1 51 51 SER . 27844 1 52 52 SER . 27844 1 53 53 VAL . 27844 1 54 54 ALA . 27844 1 55 55 SER . 27844 1 56 56 ASP . 27844 1 57 57 VAL . 27844 1 58 58 SER . 27844 1 59 59 LYS . 27844 1 60 60 PRO . 27844 1 61 61 VAL . 27844 1 62 62 LEU . 27844 1 63 63 THR . 27844 1 64 64 THR . 27844 1 65 65 LYS . 27844 1 66 66 VAL . 27844 1 67 67 LEU . 27844 1 68 68 LEU . 27844 1 69 69 GLY . 27844 1 70 70 GLN . 27844 1 71 71 ASP . 27844 1 72 72 GLU . 27844 1 73 73 PRO . 27844 1 74 74 LEU . 27844 1 75 75 ILE . 27844 1 76 76 HIS . 27844 1 77 77 VAL . 27844 1 78 78 PHE . 27844 1 79 79 ALA . 27844 1 80 80 LYS . 27844 1 81 81 ASN . 27844 1 82 82 LEU . 27844 1 83 83 VAL . 27844 1 84 84 ALA . 27844 1 85 85 PHE . 27844 1 86 86 VAL . 27844 1 87 87 SER . 27844 1 88 88 GLN . 27844 1 89 89 GLU . 27844 1 90 90 ALA . 27844 1 91 91 GLY . 27844 1 92 92 ASN . 27844 1 93 93 ARG . 27844 1 94 94 ALA . 27844 1 95 95 VAL . 27844 1 96 96 VAL . 27844 1 97 97 LEU . 27844 1 98 98 ALA . 27844 1 99 99 VAL . 27844 1 100 100 ALA . 27844 1 101 101 VAL . 27844 1 102 102 LYS . 27844 1 103 103 ASP . 27844 1 104 104 LYS . 27844 1 105 105 SER . 27844 1 106 106 MET . 27844 1 107 107 GLU . 27844 1 108 108 GLY . 27844 1 109 109 LEU . 27844 1 110 110 LYS . 27844 1 111 111 ALA . 27844 1 112 112 LEU . 27844 1 113 113 ARG . 27844 1 114 114 GLU . 27844 1 115 115 VAL . 27844 1 116 116 ILE . 27844 1 117 117 ARG . 27844 1 118 118 VAL . 27844 1 119 119 CYS . 27844 1 120 120 GLN . 27844 1 121 121 VAL . 27844 1 122 122 TRP . 27844 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 27844 1 . GLU 2 2 27844 1 . ASP 3 3 27844 1 . THR 4 4 27844 1 . PRO 5 5 27844 1 . LEU 6 6 27844 1 . VAL 7 7 27844 1 . ILE 8 8 27844 1 . SER 9 9 27844 1 . LYS 10 10 27844 1 . GLN 11 11 27844 1 . LYS 12 12 27844 1 . THR 13 13 27844 1 . GLU 14 14 27844 1 . VAL 15 15 27844 1 . VAL 16 16 27844 1 . CYS 17 17 27844 1 . GLY 18 18 27844 1 . VAL 19 19 27844 1 . PRO 20 20 27844 1 . THR 21 21 27844 1 . GLN 22 22 27844 1 . VAL 23 23 27844 1 . VAL 24 24 27844 1 . CYS 25 25 27844 1 . THR 26 26 27844 1 . ALA 27 27 27844 1 . PHE 28 28 27844 1 . SER 29 29 27844 1 . SER 30 30 27844 1 . HIS 31 31 27844 1 . ILE 32 32 27844 1 . LEU 33 33 27844 1 . VAL 34 34 27844 1 . VAL 35 35 27844 1 . VAL 36 36 27844 1 . THR 37 37 27844 1 . GLN 38 38 27844 1 . PHE 39 39 27844 1 . GLY 40 40 27844 1 . LYS 41 41 27844 1 . MET 42 42 27844 1 . GLY 43 43 27844 1 . THR 44 44 27844 1 . LEU 45 45 27844 1 . VAL 46 46 27844 1 . SER 47 47 27844 1 . LEU 48 48 27844 1 . GLU 49 49 27844 1 . PRO 50 50 27844 1 . SER 51 51 27844 1 . SER 52 52 27844 1 . VAL 53 53 27844 1 . ALA 54 54 27844 1 . SER 55 55 27844 1 . ASP 56 56 27844 1 . VAL 57 57 27844 1 . SER 58 58 27844 1 . LYS 59 59 27844 1 . PRO 60 60 27844 1 . VAL 61 61 27844 1 . LEU 62 62 27844 1 . THR 63 63 27844 1 . THR 64 64 27844 1 . LYS 65 65 27844 1 . VAL 66 66 27844 1 . LEU 67 67 27844 1 . LEU 68 68 27844 1 . GLY 69 69 27844 1 . GLN 70 70 27844 1 . ASP 71 71 27844 1 . GLU 72 72 27844 1 . PRO 73 73 27844 1 . LEU 74 74 27844 1 . ILE 75 75 27844 1 . HIS 76 76 27844 1 . VAL 77 77 27844 1 . PHE 78 78 27844 1 . ALA 79 79 27844 1 . LYS 80 80 27844 1 . ASN 81 81 27844 1 . LEU 82 82 27844 1 . VAL 83 83 27844 1 . ALA 84 84 27844 1 . PHE 85 85 27844 1 . VAL 86 86 27844 1 . SER 87 87 27844 1 . GLN 88 88 27844 1 . GLU 89 89 27844 1 . ALA 90 90 27844 1 . GLY 91 91 27844 1 . ASN 92 92 27844 1 . ARG 93 93 27844 1 . ALA 94 94 27844 1 . VAL 95 95 27844 1 . VAL 96 96 27844 1 . LEU 97 97 27844 1 . ALA 98 98 27844 1 . VAL 99 99 27844 1 . ALA 100 100 27844 1 . VAL 101 101 27844 1 . LYS 102 102 27844 1 . ASP 103 103 27844 1 . LYS 104 104 27844 1 . SER 105 105 27844 1 . MET 106 106 27844 1 . GLU 107 107 27844 1 . GLY 108 108 27844 1 . LEU 109 109 27844 1 . LYS 110 110 27844 1 . ALA 111 111 27844 1 . LEU 112 112 27844 1 . ARG 113 113 27844 1 . GLU 114 114 27844 1 . VAL 115 115 27844 1 . ILE 116 116 27844 1 . ARG 117 117 27844 1 . VAL 118 118 27844 1 . CYS 119 119 27844 1 . GLN 120 120 27844 1 . VAL 121 121 27844 1 . TRP 122 122 27844 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27844 _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 $proteasome_assembly_chaperone . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27844 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27844 _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 $proteasome_assembly_chaperone . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28b . . . 27844 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27844 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'proteasome assembly chaperone' '[U-100% 13C; U-100% 15N]' . . 1 $proteasome_assembly_chaperone . . 0.2 . . mM . . . . 27844 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27844 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 27844 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 27844 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27844 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 27844 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27844 1 pH 6.8 . pH 27844 1 pressure 1 . atm 27844 1 temperature 303 . K 27844 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27844 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27844 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27844 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27844 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27844 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 27844 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27844 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27844 1 2 spectrometer_2 Bruker Avance . 500 . . . 27844 1 3 spectrometer_3 Bruker DMX . 500 . . . 27844 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27844 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27844 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27844 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27844 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27844 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27844 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27844 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27844 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27844 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27844 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27844 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27844 1 2 '3D HNCO' . . . 27844 1 3 '3D HNCA' . . . 27844 1 4 '3D HN(CO)CA' . . . 27844 1 5 '3D CBCA(CO)NH' . . . 27844 1 6 '3D HNCACB' . . . 27844 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 3 3 ASP H H 1 8.422 . . . . . . . . 3 D H . 27844 1 2 . 1 1 3 3 ASP N N 15 117.659 . . . . . . . . 3 D N . 27844 1 3 . 1 1 4 4 THR H H 1 7.904 . . . . . . . . 4 T H . 27844 1 4 . 1 1 4 4 THR N N 15 112.896 . . . . . . . . 4 T N . 27844 1 5 . 1 1 7 7 VAL H H 1 8.027 . . . . . . . . 7 V H . 27844 1 6 . 1 1 7 7 VAL N N 15 115.713 . . . . . . . . 7 V N . 27844 1 7 . 1 1 8 8 ILE H H 1 9.101 . . . . . . . . 8 I H . 27844 1 8 . 1 1 8 8 ILE N N 15 121.448 . . . . . . . . 8 I N . 27844 1 9 . 1 1 10 10 LYS H H 1 8.666 . . . . . . . . 10 K H . 27844 1 10 . 1 1 10 10 LYS N N 15 119.815 . . . . . . . . 10 K N . 27844 1 11 . 1 1 11 11 GLN H H 1 8.31 . . . . . . . . 11 Q H . 27844 1 12 . 1 1 11 11 GLN N N 15 112.236 . . . . . . . . 11 Q N . 27844 1 13 . 1 1 12 12 LYS H H 1 8.907 . . . . . . . . 12 K H . 27844 1 14 . 1 1 12 12 LYS N N 15 117.86 . . . . . . . . 12 K N . 27844 1 15 . 1 1 13 13 THR H H 1 9.268 . . . . . . . . 13 T H . 27844 1 16 . 1 1 13 13 THR N N 15 116.163 . . . . . . . . 13 T N . 27844 1 17 . 1 1 14 14 GLU H H 1 7.537 . . . . . . . . 14 E H . 27844 1 18 . 1 1 14 14 GLU N N 15 120.109 . . . . . . . . 14 E N . 27844 1 19 . 1 1 15 15 VAL H H 1 9.185 . . . . . . . . 15 V H . 27844 1 20 . 1 1 15 15 VAL N N 15 122.254 . . . . . . . . 15 V N . 27844 1 21 . 1 1 16 16 VAL H H 1 8.103 . . . . . . . . 16 V H . 27844 1 22 . 1 1 16 16 VAL N N 15 124.886 . . . . . . . . 16 V N . 27844 1 23 . 1 1 17 17 CYS H H 1 9.902 . . . . . . . . 17 C H . 27844 1 24 . 1 1 17 17 CYS N N 15 123.735 . . . . . . . . 17 C N . 27844 1 25 . 1 1 18 18 GLY H H 1 8.207 . . . . . . . . 18 G H . 27844 1 26 . 1 1 18 18 GLY N N 15 97.183 . . . . . . . . 18 G N . 27844 1 27 . 1 1 19 19 VAL H H 1 7.719 . . . . . . . . 19 V H . 27844 1 28 . 1 1 19 19 VAL N N 15 117.66 . . . . . . . . 19 V N . 27844 1 29 . 1 1 21 21 THR H H 1 8.597 . . . . . . . . 21 T H . 27844 1 30 . 1 1 21 21 THR N N 15 114.375 . . . . . . . . 21 T N . 27844 1 31 . 1 1 22 22 GLN H H 1 9.046 . . . . . . . . 22 Q H . 27844 1 32 . 1 1 22 22 GLN N N 15 121.533 . . . . . . . . 22 Q N . 27844 1 33 . 1 1 24 24 VAL H H 1 7.976 . . . . . . . . 24 V H . 27844 1 34 . 1 1 24 24 VAL N N 15 111.833 . . . . . . . . 24 V N . 27844 1 35 . 1 1 25 25 CYS H H 1 9.116 . . . . . . . . 25 C H . 27844 1 36 . 1 1 25 25 CYS N N 15 119.819 . . . . . . . . 25 C N . 27844 1 37 . 1 1 26 26 THR H H 1 9.318 . . . . . . . . 26 T H . 27844 1 38 . 1 1 26 26 THR N N 15 114.537 . . . . . . . . 26 T N . 27844 1 39 . 1 1 27 27 ALA H H 1 8.607 . . . . . . . . 27 A H . 27844 1 40 . 1 1 27 27 ALA N N 15 124.871 . . . . . . . . 27 A N . 27844 1 41 . 1 1 28 28 PHE H H 1 7.947 . . . . . . . . 28 F H . 27844 1 42 . 1 1 28 28 PHE N N 15 115.925 . . . . . . . . 28 F N . 27844 1 43 . 1 1 29 29 SER H H 1 8.023 . . . . . . . . 29 S H . 27844 1 44 . 1 1 29 29 SER N N 15 111.592 . . . . . . . . 29 S N . 27844 1 45 . 1 1 30 30 SER H H 1 8.889 . . . . . . . . 30 S H . 27844 1 46 . 1 1 30 30 SER N N 15 116.16 . . . . . . . . 30 S N . 27844 1 47 . 1 1 31 31 HIS H H 1 8.057 . . . . . . . . 31 H H . 27844 1 48 . 1 1 31 31 HIS N N 15 113.619 . . . . . . . . 31 H N . 27844 1 49 . 1 1 32 32 ILE H H 1 5.542 . . . . . . . . 32 I H . 27844 1 50 . 1 1 32 32 ILE N N 15 114.011 . . . . . . . . 32 I N . 27844 1 51 . 1 1 33 33 LEU H H 1 9.321 . . . . . . . . 33 L H . 27844 1 52 . 1 1 33 33 LEU N N 15 125.819 . . . . . . . . 33 L N . 27844 1 53 . 1 1 34 34 VAL H H 1 9.5 . . . . . . . . 34 V H . 27844 1 54 . 1 1 34 34 VAL N N 15 125.003 . . . . . . . . 34 V N . 27844 1 55 . 1 1 35 35 VAL H H 1 9.357 . . . . . . . . 35 V H . 27844 1 56 . 1 1 35 35 VAL N N 15 123.55 . . . . . . . . 35 V N . 27844 1 57 . 1 1 36 36 VAL H H 1 9.031 . . . . . . . . 36 V H . 27844 1 58 . 1 1 36 36 VAL N N 15 121.306 . . . . . . . . 36 V N . 27844 1 59 . 1 1 37 37 THR H H 1 9.112 . . . . . . . . 37 T H . 27844 1 60 . 1 1 37 37 THR N N 15 119.289 . . . . . . . . 37 T N . 27844 1 61 . 1 1 38 38 GLN H H 1 8.888 . . . . . . . . 38 Q H . 27844 1 62 . 1 1 38 38 GLN N N 15 122.218 . . . . . . . . 38 Q N . 27844 1 63 . 1 1 39 39 PHE H H 1 8.533 . . . . . . . . 39 F H . 27844 1 64 . 1 1 39 39 PHE N N 15 117.978 . . . . . . . . 39 F N . 27844 1 65 . 1 1 40 40 GLY H H 1 8.226 . . . . . . . . 40 G H . 27844 1 66 . 1 1 40 40 GLY N N 15 105.022 . . . . . . . . 40 G N . 27844 1 67 . 1 1 41 41 LYS H H 1 7.218 . . . . . . . . 41 K H . 27844 1 68 . 1 1 41 41 LYS N N 15 113.739 . . . . . . . . 41 K N . 27844 1 69 . 1 1 42 42 MET H H 1 7.862 . . . . . . . . 42 M H . 27844 1 70 . 1 1 42 42 MET N N 15 117.58 . . . . . . . . 42 M N . 27844 1 71 . 1 1 43 43 GLY H H 1 8.315 . . . . . . . . 43 G H . 27844 1 72 . 1 1 43 43 GLY N N 15 105.34 . . . . . . . . 43 G N . 27844 1 73 . 1 1 44 44 THR H H 1 8.038 . . . . . . . . 44 T H . 27844 1 74 . 1 1 44 44 THR N N 15 114.397 . . . . . . . . 44 T N . 27844 1 75 . 1 1 45 45 LEU H H 1 8.447 . . . . . . . . 45 L H . 27844 1 76 . 1 1 45 45 LEU N N 15 122.741 . . . . . . . . 45 L N . 27844 1 77 . 1 1 46 46 VAL H H 1 9.931 . . . . . . . . 46 V H . 27844 1 78 . 1 1 46 46 VAL N N 15 123.416 . . . . . . . . 46 V N . 27844 1 79 . 1 1 47 47 SER H H 1 9.065 . . . . . . . . 47 S H . 27844 1 80 . 1 1 47 47 SER N N 15 119.866 . . . . . . . . 47 S N . 27844 1 81 . 1 1 48 48 LEU H H 1 9.208 . . . . . . . . 48 L H . 27844 1 82 . 1 1 48 48 LEU N N 15 122.919 . . . . . . . . 48 L N . 27844 1 83 . 1 1 49 49 GLU H H 1 8.054 . . . . . . . . 49 E H . 27844 1 84 . 1 1 49 49 GLU N N 15 116.527 . . . . . . . . 49 E N . 27844 1 85 . 1 1 51 51 SER H H 1 8.587 . . . . . . . . 51 S H . 27844 1 86 . 1 1 51 51 SER N N 15 113.366 . . . . . . . . 51 S N . 27844 1 87 . 1 1 52 52 SER H H 1 8.259 . . . . . . . . 52 S H . 27844 1 88 . 1 1 52 52 SER N N 15 112.789 . . . . . . . . 52 S N . 27844 1 89 . 1 1 53 53 VAL H H 1 8.053 . . . . . . . . 53 V H . 27844 1 90 . 1 1 53 53 VAL N N 15 115.589 . . . . . . . . 53 V N . 27844 1 91 . 1 1 54 54 ALA H H 1 8.227 . . . . . . . . 54 A H . 27844 1 92 . 1 1 54 54 ALA N N 15 122.401 . . . . . . . . 54 A N . 27844 1 93 . 1 1 55 55 SER H H 1 8.112 . . . . . . . . 55 S H . 27844 1 94 . 1 1 55 55 SER N N 15 109.614 . . . . . . . . 55 S N . 27844 1 95 . 1 1 56 56 ASP H H 1 8.239 . . . . . . . . 56 D H . 27844 1 96 . 1 1 56 56 ASP N N 15 115.981 . . . . . . . . 56 D N . 27844 1 97 . 1 1 57 57 VAL H H 1 7.777 . . . . . . . . 57 V H . 27844 1 98 . 1 1 57 57 VAL N N 15 113.049 . . . . . . . . 57 V N . 27844 1 99 . 1 1 58 58 SER H H 1 8.094 . . . . . . . . 58 S H . 27844 1 100 . 1 1 58 58 SER N N 15 112.706 . . . . . . . . 58 S N . 27844 1 101 . 1 1 59 59 LYS H H 1 8.076 . . . . . . . . 59 K H . 27844 1 102 . 1 1 59 59 LYS N N 15 118.118 . . . . . . . . 59 K N . 27844 1 103 . 1 1 61 61 VAL H H 1 7.017 . . . . . . . . 61 V H . 27844 1 104 . 1 1 61 61 VAL N N 15 113.313 . . . . . . . . 61 V N . 27844 1 105 . 1 1 62 62 LEU H H 1 8.389 . . . . . . . . 62 L H . 27844 1 106 . 1 1 62 62 LEU N N 15 115.835 . . . . . . . . 62 L N . 27844 1 107 . 1 1 63 63 THR H H 1 8.255 . . . . . . . . 63 T H . 27844 1 108 . 1 1 63 63 THR N N 15 117.475 . . . . . . . . 63 T N . 27844 1 109 . 1 1 64 64 THR H H 1 8.198 . . . . . . . . 64 T H . 27844 1 110 . 1 1 64 64 THR N N 15 110.549 . . . . . . . . 64 T N . 27844 1 111 . 1 1 65 65 LYS H H 1 8.33 . . . . . . . . 65 K H . 27844 1 112 . 1 1 65 65 LYS N N 15 116.331 . . . . . . . . 65 K N . 27844 1 113 . 1 1 66 66 VAL H H 1 9.208 . . . . . . . . 66 V H . 27844 1 114 . 1 1 66 66 VAL N N 15 122.919 . . . . . . . . 66 V N . 27844 1 115 . 1 1 67 67 LEU H H 1 8.449 . . . . . . . . 67 L H . 27844 1 116 . 1 1 67 67 LEU N N 15 114.376 . . . . . . . . 67 L N . 27844 1 117 . 1 1 68 68 LEU H H 1 7.234 . . . . . . . . 68 L H . 27844 1 118 . 1 1 68 68 LEU N N 15 113.089 . . . . . . . . 68 L N . 27844 1 119 . 1 1 69 69 GLY H H 1 8.474 . . . . . . . . 69 G H . 27844 1 120 . 1 1 69 69 GLY N N 15 107.289 . . . . . . . . 69 G N . 27844 1 121 . 1 1 70 70 GLN H H 1 8.016 . . . . . . . . 70 Q H . 27844 1 122 . 1 1 70 70 GLN N N 15 112.236 . . . . . . . . 70 Q N . 27844 1 123 . 1 1 71 71 ASP H H 1 8.699 . . . . . . . . 71 D H . 27844 1 124 . 1 1 71 71 ASP N N 15 121.44 . . . . . . . . 71 D N . 27844 1 125 . 1 1 72 72 GLU H H 1 7.166 . . . . . . . . 72 E H . 27844 1 126 . 1 1 72 72 GLU N N 15 118.786 . . . . . . . . 72 E N . 27844 1 127 . 1 1 75 75 ILE H H 1 7.734 . . . . . . . . 75 I H . 27844 1 128 . 1 1 75 75 ILE N N 15 118.607 . . . . . . . . 75 I N . 27844 1 129 . 1 1 76 76 HIS H H 1 7.534 . . . . . . . . 76 H H . 27844 1 130 . 1 1 76 76 HIS N N 15 121.431 . . . . . . . . 76 H N . 27844 1 131 . 1 1 77 77 VAL H H 1 8.858 . . . . . . . . 77 V H . 27844 1 132 . 1 1 77 77 VAL N N 15 122.655 . . . . . . . . 77 V N . 27844 1 133 . 1 1 79 79 ALA H H 1 8.558 . . . . . . . . 79 A H . 27844 1 134 . 1 1 79 79 ALA N N 15 113.254 . . . . . . . . 79 A N . 27844 1 135 . 1 1 80 80 LYS H H 1 7.556 . . . . . . . . 80 K H . 27844 1 136 . 1 1 80 80 LYS N N 15 110.569 . . . . . . . . 80 K N . 27844 1 137 . 1 1 81 81 ASN H H 1 8.027 . . . . . . . . 81 N H . 27844 1 138 . 1 1 81 81 ASN N N 15 111.062 . . . . . . . . 81 N N . 27844 1 139 . 1 1 82 82 LEU H H 1 8.399 . . . . . . . . 82 L H . 27844 1 140 . 1 1 82 82 LEU N N 15 118.399 . . . . . . . . 82 L N . 27844 1 141 . 1 1 83 83 VAL H H 1 7.344 . . . . . . . . 83 V H . 27844 1 142 . 1 1 83 83 VAL N N 15 93.758 . . . . . . . . 83 V N . 27844 1 143 . 1 1 84 84 ALA H H 1 8.3 . . . . . . . . 84 A H . 27844 1 144 . 1 1 84 84 ALA N N 15 122.933 . . . . . . . . 84 A N . 27844 1 145 . 1 1 85 85 PHE H H 1 8.477 . . . . . . . . 85 F H . 27844 1 146 . 1 1 85 85 PHE N N 15 108.752 . . . . . . . . 85 F N . 27844 1 147 . 1 1 86 86 VAL H H 1 6.001 . . . . . . . . 86 V H . 27844 1 148 . 1 1 86 86 VAL N N 15 117.049 . . . . . . . . 86 V N . 27844 1 149 . 1 1 87 87 SER H H 1 6.298 . . . . . . . . 87 S H . 27844 1 150 . 1 1 87 87 SER N N 15 102.923 . . . . . . . . 87 S N . 27844 1 151 . 1 1 88 88 GLN H H 1 7.637 . . . . . . . . 88 Q H . 27844 1 152 . 1 1 88 88 GLN N N 15 110.683 . . . . . . . . 88 Q N . 27844 1 153 . 1 1 89 89 GLU H H 1 8.968 . . . . . . . . 89 E H . 27844 1 154 . 1 1 89 89 GLU N N 15 111.94 . . . . . . . . 89 E N . 27844 1 155 . 1 1 90 90 ALA H H 1 7.588 . . . . . . . . 90 A H . 27844 1 156 . 1 1 90 90 ALA N N 15 116.501 . . . . . . . . 90 A N . 27844 1 157 . 1 1 91 91 GLY H H 1 7.699 . . . . . . . . 91 G H . 27844 1 158 . 1 1 91 91 GLY N N 15 103.632 . . . . . . . . 91 G N . 27844 1 159 . 1 1 92 92 ASN H H 1 8.073 . . . . . . . . 92 N H . 27844 1 160 . 1 1 92 92 ASN N N 15 110.045 . . . . . . . . 92 N N . 27844 1 161 . 1 1 93 93 ARG H H 1 6.694 . . . . . . . . 93 R H . 27844 1 162 . 1 1 93 93 ARG N N 15 112.205 . . . . . . . . 93 R N . 27844 1 163 . 1 1 94 94 ALA H H 1 7.376 . . . . . . . . 94 A H . 27844 1 164 . 1 1 94 94 ALA N N 15 119.296 . . . . . . . . 94 A N . 27844 1 165 . 1 1 95 95 VAL H H 1 8.587 . . . . . . . . 95 V H . 27844 1 166 . 1 1 95 95 VAL N N 15 113.366 . . . . . . . . 95 V N . 27844 1 167 . 1 1 96 96 VAL H H 1 8.901 . . . . . . . . 96 V H . 27844 1 168 . 1 1 96 96 VAL N N 15 124.641 . . . . . . . . 96 V N . 27844 1 169 . 1 1 97 97 LEU H H 1 9.117 . . . . . . . . 97 L H . 27844 1 170 . 1 1 97 97 LEU N N 15 122.927 . . . . . . . . 97 L N . 27844 1 171 . 1 1 98 98 ALA H H 1 9.17 . . . . . . . . 98 A H . 27844 1 172 . 1 1 98 98 ALA N N 15 127.225 . . . . . . . . 98 A N . 27844 1 173 . 1 1 99 99 VAL H H 1 9.09 . . . . . . . . 99 V H . 27844 1 174 . 1 1 99 99 VAL N N 15 115.513 . . . . . . . . 99 V N . 27844 1 175 . 1 1 100 100 ALA H H 1 8.696 . . . . . . . . 100 A H . 27844 1 176 . 1 1 100 100 ALA N N 15 131.261 . . . . . . . . 100 A N . 27844 1 177 . 1 1 101 101 VAL H H 1 7.429 . . . . . . . . 101 V H . 27844 1 178 . 1 1 101 101 VAL N N 15 111.735 . . . . . . . . 101 V N . 27844 1 179 . 1 1 102 102 LYS H H 1 8.159 . . . . . . . . 102 K H . 27844 1 180 . 1 1 102 102 LYS N N 15 121.603 . . . . . . . . 102 K N . 27844 1 181 . 1 1 103 103 ASP H H 1 8.265 . . . . . . . . 103 D H . 27844 1 182 . 1 1 103 103 ASP N N 15 114.607 . . . . . . . . 103 D N . 27844 1 183 . 1 1 104 104 LYS H H 1 8.178 . . . . . . . . 104 K H . 27844 1 184 . 1 1 104 104 LYS N N 15 120.922 . . . . . . . . 104 K N . 27844 1 185 . 1 1 106 106 MET H H 1 7.005 . . . . . . . . 106 M H . 27844 1 186 . 1 1 106 106 MET N N 15 116.877 . . . . . . . . 106 M N . 27844 1 187 . 1 1 107 107 GLU H H 1 8.686 . . . . . . . . 107 E H . 27844 1 188 . 1 1 107 107 GLU N N 15 115.161 . . . . . . . . 107 E N . 27844 1 189 . 1 1 108 108 GLY H H 1 8.028 . . . . . . . . 108 G H . 27844 1 190 . 1 1 108 108 GLY N N 15 105.514 . . . . . . . . 108 G N . 27844 1 191 . 1 1 109 109 LEU H H 1 8.318 . . . . . . . . 109 L H . 27844 1 192 . 1 1 109 109 LEU N N 15 118.275 . . . . . . . . 109 L N . 27844 1 193 . 1 1 110 110 LYS H H 1 7.956 . . . . . . . . 110 K H . 27844 1 194 . 1 1 110 110 LYS N N 15 112.851 . . . . . . . . 110 K N . 27844 1 195 . 1 1 111 111 ALA H H 1 7.519 . . . . . . . . 111 A H . 27844 1 196 . 1 1 111 111 ALA N N 15 115.656 . . . . . . . . 111 A N . 27844 1 197 . 1 1 113 113 ARG H H 1 8.382 . . . . . . . . 113 R H . 27844 1 198 . 1 1 113 113 ARG N N 15 113.767 . . . . . . . . 113 R N . 27844 1 199 . 1 1 114 114 GLU H H 1 7.119 . . . . . . . . 114 E H . 27844 1 200 . 1 1 114 114 GLU N N 15 110.58 . . . . . . . . 114 E N . 27844 1 201 . 1 1 115 115 VAL H H 1 8.196 . . . . . . . . 115 V H . 27844 1 202 . 1 1 115 115 VAL N N 15 113.879 . . . . . . . . 115 V N . 27844 1 203 . 1 1 116 116 ILE H H 1 7.441 . . . . . . . . 116 I H . 27844 1 204 . 1 1 116 116 ILE N N 15 115.403 . . . . . . . . 116 I N . 27844 1 205 . 1 1 117 117 ARG H H 1 8.242 . . . . . . . . 117 R H . 27844 1 206 . 1 1 117 117 ARG N N 15 116.991 . . . . . . . . 117 R N . 27844 1 207 . 1 1 120 120 GLN H H 1 8.4 . . . . . . . . 120 Q H . 27844 1 208 . 1 1 120 120 GLN N N 15 117.014 . . . . . . . . 120 Q N . 27844 1 209 . 1 1 121 121 VAL H H 1 7.084 . . . . . . . . 121 V H . 27844 1 210 . 1 1 121 121 VAL N N 15 120.832 . . . . . . . . 121 V N . 27844 1 211 . 1 1 122 122 TRP H H 1 6.223 . . . . . . . . 122 W H . 27844 1 212 . 1 1 122 122 TRP N N 15 119.797 . . . . . . . . 122 W N . 27844 1 stop_ save_